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  • The 3-letter Ligand ID follows the Chemical Component Dictionary (CCD) used by the PDB database. When availble, the Ligand ID from ChEMBL, DrugBank, and ZINC databases are also listed in the form of CHEMBL*, DB*, and ZINC*, respectively. Click on the Ligand ID to view the ligand at RCSB PDB, ChEMBL, DrugBank or ZINC.
  • Count is the number of BioLiP entries with the ligand. The full statistics is available at lig_frequency.txt. Click Count to search the ligand through BioLiP.
  • If multiple SMILES strings exists for the same ligand, different SMILES are separated by semicolon ";".

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    43001
    YHX
    CHEMBL127655
    ZINC000001529664    		 1 C9 H6 N2 O3 InChI=1S/C9H6N2O3/c12-10-
    6-5-9(11(13)14)7-3-1-2-4-
    8(7)10/h1-6H;
    YHQDZJICGQWFHK-UHFFFAOYSA-N    		 c1ccc2c(c1)c(cc[n+]2[O-])[N+](=O)[O-]; [
    O-][N+](=O)c2c1c(cccc1)[n+]([O-])cc2; [O
    -][N+](=O)c1cc[n+]([O-])c2ccccc12    		 4-NITROQUINOLINE 1-OXIDE
    43002
    YHY
    CHEMBL5076615    		 1 C23 H27 F N4 O InChI=1S/C23H27FN4O/c1-15
    -7-8-20(24)19-14-21(26-22
    (15)19)23(29)25-16-5-4-6-
    18(13-16)28-11-9-17(10-12
    -28)27(2)3/h4-8,13-14,17,
    26H,9-12H2,1-3H3,(H,25,29
    );
    GBIAQCRLFDZGOQ-UHFFFAOYSA-N    		 Cc1ccc(c2c1[nH]c(c2)C(=O)Nc3cccc(c3)N4CC
    C(CC4)N(C)C)F; Fc1ccc(C)c2[NH]c(cc12)C(=
    O)Nc1cc(ccc1)N1CCC(CC1)N(C)C; CN(C)C1CCN
    (CC1)c2cccc(NC(=O)c3[nH]c4c(C)ccc(F)c4c3
    )c2    		 N-{3-[4-(dimethylamino)piperidin-1-yl]phenyl}-4-fluoro-7-methyl-1H-indole-2-carboxamide
    43003
    YHZ    		 1 C11 H21 N4 O12 P3 InChI=1S/C11H21N4O12P3/c1
    2-11-6(1-13-4-15-11)14-2-
    7-9(16)10(17)8(26-7)3-25-
    30(23,24)27-29(21,22)5-28
    (18,19)20/h1,4,7-10,14,16
    -17H,2-3,5H2,(H,21,22)(H,
    23,24)(H2,12,13,15)(H2,18
    ,19,20)/t7-,8+,9-,10+/m0/
    s1;
    KVTJTUTWTFKEKT-QCLAVDOMSA-N    		 O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC1OC(CNc2cn
    cnc2N)C(O)C1O; c1c(c(ncn1)N)NC[C@H]2[C@@
    H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(CP(=
    O)(O)O)O)O)O; c1c(c(ncn1)N)NCC2C(C(C(O2)
    COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O; Nc1nc
    ncc1NC[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(
    =O)C[P](O)(O)=O)[C@@H](O)[C@H]2O; Nc1ncn
    cc1NC[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)C
    [P](O)(O)=O)[CH](O)[CH]2O    		 1-[(4-aminopyrimidin-5-yl)amino]-2,5-anhydro-1-deoxy-6-O-[(S)-hydroxy{[(R)-hydroxy(phosphonomethyl)phosphoryl]oxy}phosphoryl]-D-allitol
    43004
    YI0
    CHEMBL454733
    ZINC000040380033    		 1 C15 H11 Cl N2 O3 S InChI=1S/C15H11ClN2O3S/c1
    -21-9-4-2-8(3-5-9)15-14(1
    7-18-22-15)10-6-11(16)13(
    20)7-12(10)19/h2-7,19-20H
    ,1H3;
    FHKZHOZHULTQJI-UHFFFAOYSA-N    		 COc1ccc(cc1)c2snnc2c3cc(Cl)c(O)cc3O; COc
    1ccc(cc1)c2c(nns2)c3cc(c(cc3O)O)Cl; Clc3
    c(O)cc(O)c(c1nnsc1c2ccc(OC)cc2)c3    		 4-CHLORO-6-[5-(4-METHOXYPHENYL)-1,2,3-THIADIAZOL-4-YL]BENZENE-1,3-DIOL
    43005
    YI1    		 1 C14 H15 F2 N O4 P InChI=1S/C14H14F2NO4P/c15
    -14(16,22(18,19)20)13-3-1
    -2-12(8-13)11-6-4-10(5-7-
    11)9-21-17/h1-8H,9H2,17H3
    ,(H-,18,19,20)/p+1;
    FWYIUZIHUWHORI-UHFFFAOYSA-O    		 c1cc(cc(c1)C(F)(F)P(=O)(O)O)c2ccc(cc2)CO
    [NH3+]; [NH3+]OCc1ccc(cc1)c2cccc(c2)C(F)
    (F)[P](O)(O)=O    		 [4-[3-(DIFLUORO-PHOSPHONO-METHYL)PHENYL]PHENYL]METHOXYAZANIUM
    43006
    YI2
    CHEMBL511300    		 1 C28 H44 O4 S InChI=1S/C28H44O4S/c1-5-2
    8(32,6-2)18-33-19(3)23-11
    -12-24-21(8-7-14-27(23,24
    )4)10-9-20-16-25(30)22(13
    -15-29)26(31)17-20/h9-11,
    13,19,24-26,29-32H,5-8,12
    ,14-18H2,1-4H3/b20-9-,21-
    10+,22-13-/t19-,24-,25+,2
    6+,27+/m0/s1;
    PIRFBNFXEQEXIT-NSHLMRFWSA-N    		 CCC(CC)(CSC(C)C1=CCC2C1(CCCC2=CC=C3CC(C(
    =CCO)C(C3)O)O)C)O; CCC(O)(CC)CS[CH](C)C1
    =CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=CCO
    )[CH](O)C3; CCC(O)(CC)CS[C@@H](C)C1=CC[C
    @H]2/C(CCC[C@]12C)=C/C=C3C[C@@H](O)C(=CC
    O)[C@H](O)C3; CCC(CC)(CS[C@@H](C)C1=CC[C
    @@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C(=CCO)
    [C@@H](C3)O)O)C)O; OC3C(=C\CO)\C(O)C/C(=
    C\C=C1/CCCC2(C(=CCC12)C(SCC(O)(CC)CC)C)C
    )C3    		 (1R,2E,3R,5Z,7E)-17-{(1S)-1-[(2-ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-(2-hydroxyethylidene)-9,10-secoestra-5,7,16-triene-1,3-diol
    43007
    YI3
    ZINC000095921207    		 1 C30 H52 O3 InChI=1S/C30H52O3/c1-6-7-
    10-23-15-17-30(5)27(21(2)
    9-8-16-29(3,4)33)13-14-28
    (30)26(23)12-11-22-18-24(
    31)20-25(32)19-22/h11-12,
    21,23-25,27-28,31-33H,6-1
    0,13-20H2,1-5H3/b26-12+/t
    21-,23-,24-,25-,27-,28+,3
    0-/m1/s1;
    HGPWGYLACPHOSW-ZOBUFXTASA-N    		 CCCC[C@@H]\1CC[C@]2([C@H](/C1=C/C=C3C[C@
    H](C[C@@H](C3)O)O)CC[C@@H]2[C@H](C)CCCC(
    C)(C)O)C; OC3CC(=C/C=C1\C(CCCC)CCC2(C)C(
    C(C)CCCC(O)(C)C)CCC12)\CC(O)C3; CCCC[C@@
    H]1CC[C@]2(C)[C@H](CC[C@H]2/C1=C/[CH]=[C
    @@]3C[C@@H](O)[CH2][C@H](O)C3)[C@H](C)CC
    CC(C)(C)O; CCCC[CH]1CC[C]2(C)[CH](CC[CH]
    2C1=C[CH]=[C]3C[CH](O)[CH2][CH](O)C3)[CH
    ](C)CCCC(C)(C)O; CCCCC1CCC2(C(C1=CC=C3CC
    (CC(C3)O)O)CCC2C(C)CCCC(C)(C)O)C    		 (1R,3R,7E,9beta,17beta)-9-butyl-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-9,10-secoestra-5,7-diene-1,3-diol
    43008
    YI4
    CHEMBL2426446    		 1 C31 H50 O4 InChI=1S/C31H50O4/c1-6-8-
    23-14-17-31(5)26(21(2)9-7
    -16-30(3,4)35)12-13-27(31
    )24(23)11-10-22-19-28(33)
    25(15-18-32)29(34)20-22/h
    6,10-11,15,21,23,26-29,32
    -35H,1,7-9,12-14,16-20H2,
    2-5H3/b22-10-,24-11+,25-1
    5+/t21-,23-,26-,27+,28-,2
    9-,31-/m1/s1;
    VQPYCEUJPLIUFQ-ZVOFGSMJSA-N    		 OC3C(=C\CO)\C(O)C\C(=C\C=C1/C(C/C=C)CCC2
    (C)C(C(C)CCCC(O)(C)C)CCC12)C3; C[C@H](CC
    CC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CC[C@H]
    (/C2=C\C=C3C[C@H](C(=CCO)[C@@H](C3)O)O)C
    C=C)C; C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(=
    CC=C3C[CH](O)C(=CCO)[CH](O)C3)[CH](CC[C]
    12C)CC=C; C[C@H](CCCC(C)(C)O)[C@H]1CC[C@
    H]2/C(=C/C=C3C[C@@H](O)C(=CCO)[C@H](O)C3
    )[C@@H](CC[C@]12C)CC=C; CC(CCCC(C)(C)O)C
    1CCC2C1(CCC(C2=CC=C3CC(C(=CCO)C(C3)O)O)C
    C=C)C    		 (1R,2Z,3R,5E,7E,9beta,17beta)-2-(2-hydroxyethylidene)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-9-(prop-2-en-1-yl)-9,10-secoestra-5,7-diene-1,3-diol
    43009
    YI5
    CHEMBL515048
    ZINC000040848155    		 1 C16 H13 Cl N2 O4 S InChI=1S/C16H13ClN2O4S/c1
    -22-13-4-3-8(5-14(13)23-2
    )16-15(18-19-24-16)9-6-10
    (17)12(21)7-11(9)20/h3-7,
    20-21H,1-2H3;
    UTWGFIMJBOZKAO-UHFFFAOYSA-N    		 COc1ccc(cc1OC)c2c(nns2)c3cc(c(cc3O)O)Cl;
    COc1ccc(cc1OC)c2snnc2c3cc(Cl)c(O)cc3O    		 4-CHLORO-6-[5-(3,4-DIMETHOXYPHENYL)-1,2,3-THIADIAZOL-4-YL]BENZENE-1,3-DIOL
    43010
    YI6
    ZINC000000225417    		 7 C10 H12 O3 InChI=1S/C10H12O3/c1-2-13
    -9-5-3-8(4-6-9)7-10(11)12
    /h3-6H,2,7H2,1H3,(H,11,12
    );
    ZVVWZNFSMIFGEP-UHFFFAOYSA-N    		 CCOc1ccc(cc1)CC(=O)O; CCOc1ccc(CC(O)=O)c
    c1    		 2-(4-ethoxyphenyl)ethanoic acid
    43011
    YI7    		 1 C39 H44 Cl F N4 O5 InChI=1S/C39H44ClFN4O5/c1
    -3-31-35-34-30(40)14-13-2
    9-28(9-7-21-49-32-10-6-8-
    25-24-26(41)11-12-27(25)3
    2)38(39(46)47)45(37(29)34
    )16-4-5-20-50-33(36(35)42
    -43(31)2)15-17-44-18-22-4
    8-23-19-44/h6,8,10-14,24,
    33H,3-5,7,9,15-23H2,1-2H3
    ,(H,46,47)/t33-/m1/s1;
    RQXSLNDYCDRXAC-MGBGTMOVSA-N    		 CCc1c-2c(nn1C)[C@H](OCCCCn3c4c2c(ccc4c(c
    3C(=O)O)CCCOc5cccc6c5ccc(c6)F)Cl)CCN7CCO
    CC7; CCc1n(C)nc2[C@@H](CCN3CCOCC3)OCCCCn
    4c(C(O)=O)c(CCCOc5cccc6cc(F)ccc56)c7ccc(
    Cl)c(c47)c12; CCc1c-2c(nn1C)C(OCCCCn3c4c
    2c(ccc4c(c3C(=O)O)CCCOc5cccc6c5ccc(c6)F)
    Cl)CCN7CCOCC7; CCc1n(C)nc2[CH](CCN3CCOCC
    3)OCCCCn4c(C(O)=O)c(CCCOc5cccc6cc(F)ccc5
    6)c7ccc(Cl)c(c47)c12; Fc1ccc2c(c1)cccc2O
    CCCc1c2ccc(Cl)c3c4c(CC)n(C)nc4C(CCN4CCOC
    C4)OCCCCn(c1C(=O)O)c23    		 (3aM,9S,15R)-4-chloro-3-ethyl-7-{3-[(6-fluoronaphthalen-1-yl)oxy]propyl}-2-methyl-15-[2-(morpholin-4-yl)ethyl]-2,10,11,12,13,15-hexahydropyrazolo[4',3':9,10][1,6]oxazacycloundecino[8,7,6-hi]indole-8-carboxylic acid
    43012
    YI9    		 1 C12 H21 N3 O2 InChI=1S/C12H21N3O2/c1-2-
    3-4-5-6-7-8-13-10-9-11(16
    )15-12(17)14-10/h2-9H2,1H
    3,(H2,13,14,15,16,17);
    PNPWQWFLXGGIRQ-UHFFFAOYSA-N    		 CCCCCCCCNC1=NC(=O)NC(=O)C1; O=C1N=C(NCCC
    CCCCC)CC(=O)N1    		 6-(octylamino)pyrimidine-2,4(3H,5H)-dione
    43013
    YIA    		 8 C35 H39 F2 N4 O3 InChI=1S/C35H39F2N4O3/c1-
    41(23-5-8-27-6-3-2-4-7-27
    )24-21-39(22-25-41)35(43)
    40(31-15-13-30(37)14-16-3
    1)26-32-17-18-33(44-32)34
    (42)38-20-19-28-9-11-29(3
    6)12-10-28/h2-4,6-7,9-18H
    ,5,8,19-26H2,1H3,(H,38,42
    );
    XIDHOMHZHFMUIP-UHFFFAOYSA-N    		 C[N]1(CCCc2ccccc2)CCN(CC1)C(=O)N(Cc3oc(c
    c3)C(=O)NCCc4ccc(F)cc4)c5ccc(F)cc5; C[N]
    1(CCN(CC1)C(=O)N(Cc2ccc(o2)C(=O)NCCc3ccc
    (cc3)F)c4ccc(cc4)F)CCCc5ccccc5    		 ~{N}-(4-fluorophenyl)-~{N}-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]furan-2-yl]methyl]-4-methyl-4-(3-phenylpropyl)-1,4$l^{4}-diazinane-1-carboxamide
    43014
    YIC    		 2 C23 H32 N2 O4 InChI=1S/C23H32N2O4/c26-2
    1(14-13-17-8-4-5-9-17)25-
    15-7-6-12-20(25)22(27)24-
    19(23(28)29)16-18-10-2-1-
    3-11-18/h1-3,10-11,17,19-
    20H,4-9,12-16H2,(H,24,27)
    (H,28,29)/t19-,20-/m0/s1;
    PJAVAHBDHYDQSB-PMACEKPBSA-N    		 c1ccc(cc1)CC(C(=O)O)NC(=O)C2CCCCN2C(=O)C
    CC3CCCC3; OC(=O)[C@H](Cc1ccccc1)NC(=O)[C
    @@H]2CCCCN2C(=O)CCC3CCCC3; c1ccc(cc1)C[C
    @@H](C(=O)O)NC(=O)[C@@H]2CCCCN2C(=O)CCC3
    CCCC3; OC(=O)[CH](Cc1ccccc1)NC(=O)[CH]2C
    CCCN2C(=O)CCC3CCCC3    		 (2S)-2-[[(2S)-1-(3-cyclopentylpropanoyl)piperidin-2-yl]carbonylamino]-3-phenyl-propanoic acid
    43015
    YID    		 1 C34 H42 N4 O3 InChI=1S/C34H42N4O3/c1-21
    -32(22(2)41-36-21)23-13-1
    8-29-28(19-23)35-33(38(29
    )25-14-16-27(40-6)17-15-2
    5)30-11-8-12-31(39)37(30)
    26-10-7-9-24(20-26)34(3,4
    )5/h7,9-10,13,18-20,25,27
    ,30H,8,11-12,14-17H2,1-6H
    3/t25-,27+,30-/m0/s1;
    AITZELJGZIFAPE-NSROOHRNSA-N    		 Cc1noc(C)c1c1cc2nc(C3CCCC(=O)N3c3cc(ccc3
    )C(C)(C)C)n(C3CCC(OC)CC3)c2cc1; CO[CH]1C
    C[CH](CC1)n2c(nc3cc(ccc23)c4c(C)onc4C)[C
    H]5CCCC(=O)N5c6cccc(c6)C(C)(C)C; Cc1c(c(
    on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)OC)[C@@H
    ]5CCCC(=O)N5c6cccc(c6)C(C)(C)C; Cc1c(c(o
    n1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)OC)C5CCCC
    (=O)N5c6cccc(c6)C(C)(C)C; CO[C@@H]1CC[C@
    @H](CC1)n2c(nc3cc(ccc23)c4c(C)onc4C)[C@@
    H]5CCCC(=O)N5c6cccc(c6)C(C)(C)C    		 (6S)-1-(3-tert-butylphenyl)-6-{(5P)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1s,4R)-4-methoxycyclohexyl]-1H-benzimidazol-2-yl}piperidin-2-one
    43016
    YIE    		 1 C8 H6 Cl N4 InChI=1S/C8H6ClN4/c9-7-3-
    1-6(2-4-7)5-8-10-12-13-11
    -8/h1-4H,5H2/q-1;
    OWOYHKRGEMFARF-UHFFFAOYSA-N    		 Clc1ccc(Cc2[n-]nnn2)cc1; c1cc(ccc1Cc2[n-
    ]nnn2)Cl    		 5-[(4-chlorophenyl)methyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene
    43017
    YIF
    CHEMBL785
    ZINC000000057480    		 1 C17 H21 N O3 InChI=1S/C17H21NO3/c1-12(
    17(21)14-4-8-16(20)9-5-14
    )18-11-10-13-2-6-15(19)7-
    3-13/h2-9,12,17-21H,10-11
    H2,1H3/t12-,17-/m0/s1;
    IOVGROKTTNBUGK-SJCJKPOMSA-N    		 CC(C(c1ccc(cc1)O)O)NCCc2ccc(cc2)O; C[C@@
    H]([C@@H](c1ccc(cc1)O)O)NCCc2ccc(cc2)O;
    C[CH](NCCc1ccc(O)cc1)[CH](O)c2ccc(O)cc2;
    C[C@H](NCCc1ccc(O)cc1)[C@H](O)c2ccc(O)c
    c2; OC(c1ccc(O)cc1)C(C)NCCc1ccc(O)cc1    		 4-[(1R,2S)-1-hydroxy-2-{[2-(4-hydroxyphenyl)ethyl]amino}propyl]phenol
    43018
    YIH    		 1 C8 H5 Cl2 N4 O InChI=1S/C8H5Cl2N4O/c9-6-
    2-1-5(3-7(6)10)15-4-8-11-
    13-14-12-8/h1-3H,4H2/q-1;
    XRNCVRGDXIBVNS-UHFFFAOYSA-N    		 c1cc(c(cc1OCc2n[n-]nn2)Cl)Cl; Clc1ccc(OC
    c2n[n-]nn2)cc1Cl    		 5-[[3,4-bis(chloranyl)phenoxy]methyl]-1,2,4-triaza-3-azanidacyclopenta-1,4-diene
    43019
    YII    		 1 C19 H18 N4 O2 S InChI=1S/C19H18N4O2S/c1-2
    2-17-9-14(26(2)25)6-7-15(
    17)16-10-21-23(19(24)18(1
    6)22)11-12-4-3-5-13(20)8-
    12/h3-10H,11,20H2,1-2H3/t
    26-/m1/s1;
    NJHOCORPIDXRKR-AREMUKBSSA-N    		 Cn1c2cc(ccc2c3C=NN(Cc4cccc(N)c4)C(=O)c13
    )[S@@](C)=O; CS(=O)c1cc2c(cc1)c1C=NN(Cc3
    cccc(N)c3)C(=O)c1n2C; Cn1c2cc(ccc2c3c1C(
    =O)N(N=C3)Cc4cccc(c4)N)S(=O)C; Cn1c2cc(c
    cc2c3C=NN(Cc4cccc(N)c4)C(=O)c13)[S](C)=O    		 3-[(3-aminophenyl)methyl]-5-methyl-7-[methyl(oxidanyl)-$l^{3}-sulfanyl]pyridazino[4,5-b]indol-4-one
    43020
    YIJ    		 2 C31 H39 N O6 InChI=1S/C31H39NO6/c1-20(
    37-26(34)21-7-5-4-6-8-21)
    23-11-12-30-24-10-9-22-17
    -29(35)14-13-27(22,2)31(2
    4,38-29)25(33)18-28(23,30
    )19-32(3)15-16-36-30/h4-8
    ,10-11,20,22,25,33,35H,9,
    12-19H2,1-3H3/t20-,22-,25
    -,27+,28+,29-,30+,31+/m1/
    s1;
    BQDUFJGPBNLKPK-UDTYFQFOSA-N    		 C[C@H](C1=CC[C@@]23[C@@]1(C[C@H]([C@@]45
    C2=CC[C@H]6[C@@]4(CC[C@](C6)(O5)O)C)O)CN
    (CCO3)C)OC(=O)c7ccccc7; CC(OC(=O)c1ccccc
    1)C1=CCC23OCCN(C)CC13CC(O)C13OC4(O)CC(CC
    =C12)C3(C)CC4; C[CH](OC(=O)c1ccccc1)C2=C
    C[C]34OCCN(C)C[C]23C[CH](O)[C]56O[C]7(O)
    CC[C]5(C)[CH](CC=C46)C7; CC(C1=CCC23C1(C
    C(C45C2=CCC6C4(CCC(C6)(O5)O)C)O)CN(CCO3)
    C)OC(=O)c7ccccc7; C[C@@H](OC(=O)c1ccccc1
    )C2=CC[C@@]34OCCN(C)C[C@@]23C[C@@H](O)[C
    @]56O[C@]7(O)CC[C@@]5(C)[C@H](CC=C46)C7    		 (1R)-1-[(5aR,7aR,9R,11aS,11bS,12R,13aR)-9,12-dihydroxy-2,11a-dimethyl-1,2,3,4,7a,8,9,10,11,11a,12,13-dodecahydro-7H-9,11b-epoxy-13a,5a-prop[1]enophenanthro[2,1-f][1,4]oxazepin-14-yl]ethyl benzoate
    43021
    YIL    		 1 C30 H41 N7 O5 S InChI=1S/C30H41N7O5S/c1-1
    8(2)14-23(35-26(39)16-20-
    8-6-9-21(15-20)17-34-19(3
    )38)27(40)37-25(12-7-13-3
    3-29(31)32)30(41,42)28-36
    -22-10-4-5-11-24(22)43-28
    /h4-6,8-11,15,18,23,25,41
    -42H,7,12-14,16-17H2,1-3H
    3,(H,34,38)(H,35,39)(H,37
    ,40)(H4,31,32,33)/t23-,25
    -/m0/s1;
    PJRWAYIGCZNXHI-ZCYQVOJMSA-N    		 CC(=O)NCc1cccc(c1)CC(=O)NC(CC(C)C)C(=O)N
    C(CCCNC(=N)N)C(O)(O)c1nc2ccccc2s1; [H]/N
    =C(\N)/NCCC[C@@H](C(c1nc2ccccc2s1)(O)O)N
    C(=O)[C@H](CC(C)C)NC(=O)Cc3cccc(c3)CNC(=
    O)C; CC(C)CC(C(=O)NC(CCCNC(=N)N)C(c1nc2c
    cccc2s1)(O)O)NC(=O)Cc3cccc(c3)CNC(=O)C;
    CC(C)C[CH](NC(=O)Cc1cccc(CNC(C)=O)c1)C(=
    O)N[CH](CCCNC(N)=N)C(O)(O)c2sc3ccccc3n2;
    CC(C)C[C@H](NC(=O)Cc1cccc(CNC(C)=O)c1)C
    (=O)N[C@@H](CCCNC(N)=N)C(O)(O)c2sc3ccccc
    3n2    		 N~2~-{[3-(acetamidomethyl)phenyl]acetyl}-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1,1-dihydroxypentan-2-yl]-L-leucinamide
    43022
    YIN
    CHEMBL567426
    ZINC000002245670    		 1 C24 H16 Br2 N4 O InChI=1S/C24H16Br2N4O/c25
    -16-9-5-14(6-10-16)22-20-
    21(29-24-27-13-28-30(22)2
    4)18-3-1-2-4-19(18)31-23(
    20)15-7-11-17(26)12-8-15/
    h1-13,22-23H,(H,27,28,29)
    /t22-,23+/m0/s1;
    HNNGTASVWGJHBY-XZOQPEGZSA-N    		 c1ccc2c(c1)C3=C(C(N4C(=N3)NC=N4)c5ccc(cc
    5)Br)C(O2)c6ccc(cc6)Br; Brc1ccc(cc1)C2N6
    N=CNC6=NC4=C2C(Oc3ccccc34)c5ccc(Br)cc5;
    Brc1ccc(cc1)[C@H]2Oc3ccccc3C4=C2[C@@H](N
    5N=CNC5=N4)c6ccc(Br)cc6; c1ccc2c(c1)C3=C
    ([C@@H](N4C(=N3)NC=N4)c5ccc(cc5)Br)[C@H]
    (O2)c6ccc(cc6)Br; Brc1ccc(cc1)[CH]2Oc3cc
    ccc3C4=C2[CH](N5N=CNC5=N4)c6ccc(Br)cc6    		 (6R,7S)-6,7-bis(4-bromophenyl)-7,11-dihydro-6H-chromeno[4,3-d][1,2,4]triazolo[1,5-a]pyrimidine;
    chromenotriazolopyrimidine 1
    43023
    YIO
    ZINC000003873643    		 28 C6 H12 O5 S InChI=1S/C6H12O5S/c7-1-2-
    3(8)4(9)5(10)6(12)11-2/h2
    -10,12H,1H2/t2-,3+,4+,5-,
    6+/m1/s1;
    JUSMHIGDXPKSID-PHYPRBDBSA-N    		 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)S
    )O)O)O)O; C(C1C(C(C(C(O1)S)O)O)O)O; OC[C
    @H]1O[C@@H](S)[C@H](O)[C@@H](O)[C@H]1O;
    OC[CH]1O[CH](S)[CH](O)[CH](O)[CH]1O    		 1-thio-beta-D-galactopyranose;
    (2R,3R,4S,5R,6S)-2-(HYDROXYMETHYL)-6-SULFANYL-OXANE-3,4,5-TRIOL;
    1-thio-beta-D-galactose;
    1-thio-D-galactose;
    1-thio-galactose
    43024
    YIP    		 2 C8 H6 Cl N4 O InChI=1S/C8H6ClN4O/c9-6-2
    -1-3-7(4-6)14-5-8-10-12-1
    3-11-8/h1-4H,5H2/q-1;
    YMQZGHUJRRCFAM-UHFFFAOYSA-N    		 c1cc(cc(c1)Cl)OCc2n[n-]nn2; Clc1cccc(OCc
    2n[n-]nn2)c1    		 5-[(3-chloranylphenoxy)methyl]-1,2,4-triaza-3-azanidacyclopenta-1,4-diene
    43025
    YIQ
    ZINC000095920525    		 1 C20 H19 N7 O InChI=1S/C20H19N7O/c1-11(
    26-27-20(21)22)13-3-5-16-
    14(8-13)9-18(25-16)19(28)
    24-15-4-2-12-6-7-23-17(12
    )10-15/h2-10,23,25H,1H3,(
    H,24,28)(H4,21,22,27)/b26
    -11+;
    STGJVWUQAFPAMH-KBKYJPHKSA-N    		 C/C(=N\NC(=N)N)/c1ccc2c(c1)cc([nH]2)C(=O
    )Nc3ccc4cc[nH]c4c3; CC(=NNC(=N)N)c1ccc2c
    (c1)cc([nH]2)C(=O)Nc3ccc4cc[nH]c4c3; O=C
    (c2cc1cc(\C(=N\NC(=[N@H])N)C)ccc1n2)Nc3c
    cc4c(c3)ncc4; CC(=N\NC(N)=N)/c1ccc2[nH]c
    (cc2c1)C(=O)Nc3ccc4cc[nH]c4c3; CC(=NNC(N
    )=N)c1ccc2[nH]c(cc2c1)C(=O)Nc3ccc4cc[nH]
    c4c3    		 (E)-5-(1-(2-CARBAMIMIDOYLHYDRAZONO)ETHYL)-N-(1H-INDOL-6-YL)-1H-INDOLE-2-CARBOXAMIDE
    43026
    YIR
    ZINC000095920501    		 1 C20 H19 N7 O3 InChI=1S/C20H19N7O3/c21-2
    0(22)26-25-15-5-1-3-11-9-
    13(7-8-14(11)15)23-19(28)
    16-10-12-4-2-6-17(27(29)3
    0)18(12)24-16/h2,4,6-10,2
    4H,1,3,5H2,(H,23,28)(H4,2
    1,22,26)/b25-15+;
    CFOWEKJDEFRRLQ-MFKUBSTISA-N    		 c1cc2cc([nH]c2c(c1)[N+](=O)[O-])C(=O)Nc3
    ccc4c(c3)CCCC4=NNC(=N)N; [H]/N=C(\N)/N/N
    =C/1\CCCc2c1ccc(c2)NC(=O)c3cc4cccc(c4[nH
    ]3)[N+](=O)[O-]; NC(=N)NN=C1CCCc2cc(NC(=
    O)c3[nH]c4c(cccc4[N+]([O-])=O)c3)ccc12;
    [O-][N+](=O)c1cccc2c1nc(c2)C(=O)Nc4ccc3\
    C(=N\NC(=[N@H])N)CCCc3c4; NC(=N)N/N=C/1C
    CCc2cc(NC(=O)c3[nH]c4c(cccc4[N+]([O-])=O
    )c3)ccc/12    		 (E)-N-(5-(2-CARBAMIMIDOYLHYDRAZONO)-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)-7-NITRO-1H-INDOLE-2-CARBOXAMIDE
    43027
    YIS
    CHEMBL1938400
    DB12138    		 1 C35 H34 Cl N7 O3 S2 InChI=1S/C35H34ClN7O3S2/c
    1-35(2,3)30-19-32(43(41-3
    0)23-12-14-27(45)26(36)18
    -23)38-34(46)37-20-22-8-4
    -6-10-28(22)48-24-13-15-3
    1-39-40-33(42(31)21-24)25
    -9-5-7-11-29(25)47-17-16-
    44/h4-15,18-19,21,44-45H,
    16-17,20H2,1-3H3,(H2,37,3
    8,46);
    VGEXRDWWPSGZDH-UHFFFAOYSA-N    		 CC(C)(C)c1cc(n(n1)c2ccc(c(c2)Cl)O)NC(=O)
    NCc3ccccc3Sc4ccc5nnc(n5c4)c6ccccc6SCCO;
    CC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc3ccc4nnc(
    n4c3)c5ccccc5SCCO)n(n1)c6ccc(O)c(Cl)c6;
    Clc1c(O)ccc(c1)n2nc(cc2NC(=O)NCc6ccccc6S
    c5cn3c(nnc3c4ccccc4SCCO)cc5)C(C)(C)C    		 1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)-1H-pyrazol-5-yl]-3-{2-[(3-{2-[(2-hydroxyethyl)sulfanyl]phenyl}[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]benzyl}urea
    43028
    YIT
    ZINC000095921189    		 1 C21 H24 N6 O2 InChI=1S/C21H24N6O2/c1-3-
    4-18(26-27-21(22)23)13-5-
    7-15(8-6-13)24-20(28)19-1
    2-14-11-16(29-2)9-10-17(1
    4)25-19/h5-12,25H,3-4H2,1
    -2H3,(H,24,28)(H4,22,23,2
    7)/b26-18+;
    IFLKHYHIUCIDRM-NLRVBDNBSA-N    		 CCC/C(=N\NC(=N)N)/c1ccc(cc1)NC(=O)c2cc3c
    c(ccc3[nH]2)OC; O=C(c2cc1cc(OC)ccc1n2)Nc
    3ccc(\C(=N\NC(=[N@H])N)CCC)cc3; CCCC(=N\
    NC(N)=N)/c1ccc(NC(=O)c2[nH]c3ccc(OC)cc3c
    2)cc1; CCCC(=NNC(=N)N)c1ccc(cc1)NC(=O)c2
    cc3cc(ccc3[nH]2)OC; CCCC(=NNC(N)=N)c1ccc
    (NC(=O)c2[nH]c3ccc(OC)cc3c2)cc1    		 N-{4-[(1E)-N-carbamimidoylbutanehydrazonoyl]phenyl}-5-methoxy-1H-indole-2-carboxamide
    43029
    YIV
    CHEMBL45466
    ZINC000001687324    		 1 C5 H11 N O InChI=1S/C5H11NO/c1-2-3-4
    -6-5-7/h5H,2-4H2,1H3,(H,6
    ,7);
    QQGNLKJAIVSNCO-UHFFFAOYSA-N    		 CCCCNC=O; O=CNCCCC N-butylformamide
    43030
    YIW
    CHEMBL1938736
    ZINC000073223569    		 1 C30 H33 N7 O S InChI=1S/C30H33N7OS/c1-20
    (2)28-34-33-26-16-15-23(1
    9-36(26)28)39-24-14-10-9-
    11-21(24)18-31-29(38)32-2
    7-17-25(30(3,4)5)35-37(27
    )22-12-7-6-8-13-22/h6-17,
    19-20H,18H2,1-5H3,(H2,31,
    32,38);
    GQJUPNKTYNFBRZ-UHFFFAOYSA-N    		 O=C(Nc2cc(nn2c1ccccc1)C(C)(C)C)NCc5ccccc
    5Sc3cn4c(nnc4cc3)C(C)C; CC(C)c1nnc2ccc(S
    c3ccccc3CNC(=O)Nc4cc(nn4c5ccccc5)C(C)(C)
    C)cn12; CC(C)c1nnc2n1cc(cc2)Sc3ccccc3CNC
    (=O)Nc4cc(nn4c5ccccc5)C(C)(C)C    		 1-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-3-(2-{[3-(1-methylethyl)[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl}benzyl)urea
    43031
    YIX
    CHEMBL1938764
    ZINC000003986364    		 1 C19 H23 N5 O S InChI=1S/C19H23N5OS/c1-4-
    20-19(25)21-11-14-7-5-6-8
    -16(14)26-15-9-10-17-22-2
    3-18(13(2)3)24(17)12-15/h
    5-10,12-13H,4,11H2,1-3H3,
    (H2,20,21,25);
    PHHKWHBPRKFKKF-UHFFFAOYSA-N    		 O=C(NCC)NCc3ccccc3Sc1cn2c(nnc2cc1)C(C)C;
    CCNC(=O)NCc1ccccc1Sc2ccc3nnc(n3c2)C(C)C
    ; CCNC(=O)NCc1ccccc1Sc2ccc3nnc(C(C)C)n3c
    2    		 1-ethyl-3-(2-{[3-(1-methylethyl)[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl}benzyl)urea;
    CE-159167
    43032
    YIY
    ZINC000103562122    		 1 C25 H24 F N5 O2 InChI=1S/C25H24FN5O2/c1-2
    5(2,3)22-15-23(31(30-22)1
    9-7-4-6-17(26)14-19)29-24
    (32)28-18-9-11-20(12-10-1
    8)33-21-8-5-13-27-16-21/h
    4-16,30H,1-3H3,(H,28,32)/
    b29-23+;
    VWGLIDHWYMNSEW-BYNJWEBRSA-N    		 CC(C)(C)C1=CC(=NC(=O)Nc2ccc(cc2)Oc3cccnc
    3)N(N1)c4cccc(c4)F; CC(C)(C)C1=C/C(=N\C(
    =O)Nc2ccc(cc2)Oc3cccnc3)/N(N1)c4cccc(c4)
    F; CC(C)(C)C1=CC(=NC(=O)Nc2ccc(Oc3cccnc3
    )cc2)N(N1)c4cccc(F)c4; Fc1cccc(c1)N4C(=N
    /C(=O)Nc3ccc(Oc2cccnc2)cc3)/C=C(N4)C(C)(
    C)C    		 (1E)-1-[5-TERT-BUTYL-2-(3-FLUOROPHENYL)-1H-PYRAZOL-3-YLIDENE]-3-(4-PYRIDIN-3-YLOXYPHENYL)UREA
    43033
    YIZ    		 1 C10 H12 N2 O3 InChI=1S/C10H12N2O3/c1-7(
    13)11-6-8-2-4-9(5-3-8)10(
    14)12-15/h2-5,15H,6H2,1H3
    ,(H,11,13)(H,12,14);
    DWOKCNQEXSKNLD-UHFFFAOYSA-N    		 ONC(=O)c1ccc(CNC(C)=O)cc1; CC(=O)NCc1ccc
    (cc1)C(=O)NO    		 4-(acetamidomethyl)-N-hydroxybenzamide
    43034
    YJ0    		 19 C56 H92 O25 InChI=1S/C56H92O25/c1-24-
    7-13-56(74-21-24)25(2)37-
    32(81-56)16-31-29-6-5-27-
    15-28(8-11-54(27,3)30(29)
    9-12-55(31,37)4)71-14-10-
    26(22-72-50-46(69)42(65)4
    8(35(19-59)77-50)79-52-44
    (67)40(63)38(61)33(17-57)
    75-52)23-73-51-47(70)43(6
    6)49(36(20-60)78-51)80-53
    -45(68)41(64)39(62)34(18-
    58)76-53/h5,24-26,28-53,5
    7-70H,6-23H2,1-4H3/t24-,2
    5+,26-,28+,29-,30+,31+,32
    +,33?,34-,35-,36-,37+,38?
    ,39-,40?,41+,42-,43-,44?,
    45-,46-,47-,48-,49-,50-,5
    1-,52?,53-,54+,55+,56-/m1
    /s1;
    LKBFXDNKNZXHHW-YZLOFLECSA-N    		 C[CH]1CC[C]2(OC1)O[CH]3C[CH]4[CH]5CC=C6C
    [CH](CC[C]6(C)[CH]5CC[C]4(C)[CH]3[CH]2C)
    OCC[CH](CO[CH]7O[CH](CO)[CH](O[CH]8O[CH]
    (CO)[CH](O)[CH](O)[CH]8O)[CH](O)[CH]7O)C
    O[CH]9O[CH](CO)[CH](OC%10OC(CO)C(O)C(O)C
    %10O)[CH](O)[CH]9O; OC1C(O)C(O)C(CO)OC1O
    C1C(O)C(O)C(OC1CO)OCC(COC1OC(CO)C(OC2OC(
    CO)C(O)C(O)C2O)C(O)C1O)CCOC1CC2=CCC3C(CC
    C4(C)C5C(CC34)OC3(CCC(C)CO3)C5C)C2(C)CC1
    ; CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C
    CC(C6)OCCC(COC7C(C(C(C(O7)CO)OC8C(C(C(C(
    O8)CO)O)O)O)O)O)COC9C(C(C(C(O9)CO)OC2C(C
    (C(C(O2)CO)O)O)O)O)O)C)C)C)OC1; C[C@@H]1
    CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[
    C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H]
    (C6)OCCC(CO[C@H]7[C@@H]([C@H]([C@@H]([C@
    H](O7)CO)O[C@@H]8[C@@H]([C@H]([C@@H]([C@
    H](O8)CO)O)O)O)O)O)CO[C@H]9[C@@H]([C@H](
    [C@@H]([C@H](O9)CO)OC2C(C(C(C(O2)CO)O)O)
    O)O)O)C)C)C)OC1; C[C@@H]1CC[C@@]2(OC1)O[
    C@H]3C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C
    )[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)OCC[C@@H
    ](CO[C@@H]7O[C@H](CO)[C@@H](O[C@H]8O[C@H
    ](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C
    @H]7O)CO[C@@H]9O[C@H](CO)[C@@H](OC%10OC(
    CO)C(O)C(O)C%10O)[C@H](O)[C@H]9O    		 (2R)-2-{[(4-O-hexopyranosyl-beta-D-glucopyranosyl)oxy]methyl}-4-{[(25R)-5beta,14beta,17beta-spirostan-3beta-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
    43035
    YJ1
    CHEMBL5074285    		 1 C19 H26 N4 O2 InChI=1S/C19H26N4O2/c1-12
    -3-2-4-13-11-16(23-18(12)
    13)19(25)22-15-7-5-14(6-8
    -15)21-17(24)9-10-20/h2-4
    ,11,14-15,23H,5-10,20H2,1
    H3,(H,21,24)(H,22,25)/t14
    -,15-;
    AEUGFQSECICIPH-SHTZXODSSA-N    		 Cc1cccc2cc([nH]c12)C(=O)N[C@H]3CC[C@@H](
    CC3)NC(=O)CCN; Cc1cccc2c1[nH]c(c2)C(=O)N
    C3CCC(CC3)NC(=O)CCN; NCCC(=O)NC1CCC(CC1)
    NC(=O)c1cc2cccc(C)c2[NH]1; Cc1cccc2cc([n
    H]c12)C(=O)N[CH]3CC[CH](CC3)NC(=O)CCN    		 N-[(1r,4r)-4-(beta-alanylamino)cyclohexyl]-7-methyl-1H-indole-2-carboxamide
    43036
    YJ2    		 1 C25 H25 Br Cl N3 O4 S InChI=1S/C25H25BrClN3O4S/
    c26-17-7-5-16(6-8-17)25(1
    1-12-25)23(32)30-14-18(35
    (33,34)21-4-2-1-3-19(21)2
    7)13-20(30)22(31)29-24(15
    -28)9-10-24/h1-8,15,18,20
    ,28H,9-14H2,(H,29,31)/b28
    -15+/t18-,20+/m1/s1;
    JULPOVZLNNTNGB-OIRADOGLSA-N    		 Clc1ccccc1[S](=O)(=O)[CH]2C[CH](N(C2)C(=
    O)C3(CC3)c4ccc(Br)cc4)C(=O)NC5(CC5)C=N;
    O=S(=O)(c1ccccc1Cl)C5CC(C(=O)NC2(C=[N@H]
    )CC2)N(C(=O)C4(c3ccc(Br)cc3)CC4)C5; Clc1
    ccccc1[S](=O)(=O)[C@@H]2C[C@H](N(C2)C(=O
    )C3(CC3)c4ccc(Br)cc4)C(=O)NC5(CC5)C=N; c
    1ccc(c(c1)S(=O)(=O)C2CC(N(C2)C(=O)C3(CC3
    )c4ccc(cc4)Br)C(=O)NC5(CC5)C=N)Cl; c1ccc
    (c(c1)S(=O)(=O)[C@@H]2C[C@H](N(C2)C(=O)C
    3(CC3)c4ccc(cc4)Br)C(=O)NC5(CC5)C=N)Cl    		 (2S,4R)-1-[1-(4-BROMOPHENYL)CYCLOPROPYL]CARBONYL-4-(2-CHLOROPHENYL)SULFONYL-N-[1-(IMINOMETHYL)CYCLOPROPYL]PYRROLIDINE-2-CARBOXAMIDE
    43037
    YJ4
    CHEMBL4871913    		 2 C18 H18 N6 O2 InChI=1S/C18H18N6O2/c1-3-
    19-18-22-12-5-4-8-20-16(1
    2)17(23-18)24-10-15(25)21
    -13-9-11(26-2)6-7-14(13)2
    4/h4-9H,3,10H2,1-2H3,(H,2
    1,25)(H,19,22,23);
    FLLCARSUVGNNTL-UHFFFAOYSA-N    		 CCNc1nc2cccnc2c(n1)N3CC(=O)Nc4c3ccc(c4)O
    C; CCNc1nc2cccnc2c(n1)N3CC(=O)Nc4cc(OC)c
    cc34; CCNc1nc2cccnc2c(n1)N1CC(=O)Nc2cc(c
    cc21)OC    		 4-[2-(ethylamino)pyrido[3,2-d]pyrimidin-4-yl]-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one
    43038
    YJ5    		 3 C17 H26 N2 O3 InChI=1S/C17H26N2O3/c1-3-
    5-7-16(20)19(12-6-4-2)13-
    14-8-10-15(11-9-14)17(21)
    18-22/h8-11,22H,3-7,12-13
    H2,1-2H3,(H,18,21);
    RUZXVBRXLWFADZ-UHFFFAOYSA-N    		 CCCCN(Cc1ccc(cc1)C(=O)NO)C(=O)CCCC; CCCC
    C(=O)N(CCCC)Cc1ccc(cc1)C(=O)NO    		 4-[(N-butylpentanamido)methyl]-N-hydroxybenzamide
    43039
    YJ6    		 8 C41 H41 Cl2 F2 N4 O3 InChI=1S/C41H41Cl2F2N4O3/
    c42-37-18-10-32(27-38(37)
    43)29-49(24-4-7-30-5-2-1-
    3-6-30)25-22-47(23-26-49)
    41(51)48(35-15-13-34(45)1
    4-16-35)28-36-17-19-39(52
    -36)40(50)46-21-20-31-8-1
    1-33(44)12-9-31/h1-3,5-6,
    8-19,27H,4,7,20-26,28-29H
    2,(H,46,50);
    YQJHJAGZYIUEMW-UHFFFAOYSA-N    		 Fc1ccc(CCNC(=O)c2oc(CN(C(=O)N3CC[N](CCCc
    4ccccc4)(CC3)Cc5ccc(Cl)c(Cl)c5)c6ccc(F)c
    c6)cc2)cc1; c1ccc(cc1)CCC[N]2(CCN(CC2)C(
    =O)N(Cc3ccc(o3)C(=O)NCCc4ccc(cc4)F)c5ccc
    (cc5)F)Cc6ccc(c(c6)Cl)Cl    		 4-[(3,4-dichlorophenyl)methyl]-~{N}-(4-fluorophenyl)-~{N}-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]furan-2-yl]methyl]-4-(3-phenylpropyl)-1,4$l^{4}-diazinane-1-carboxamide;
    -(3,4-Dichlorobenzyl)-4-(((5-((4-fluorophenethyl)carbamoyl)furan-2-yl)methyl)(4-fluorophenyl)carbamoyl)-1-(3-phenylpropyl)piperazin-1-ium
    43040
    YJ7    		 2 C16 H15 N5 O3 InChI=1S/C16H15N5O3/c1-8-
    14-15(17-9(2)18-16(14)24-
    20-8)21-7-13(22)19-11-6-1
    0(23-3)4-5-12(11)21/h4-6H
    ,7H2,1-3H3,(H,19,22);
    ANFWBEUANIPNGV-UHFFFAOYSA-N    		 COc1cc2NC(=O)CN(c3nc(C)nc4onc(C)c34)c2cc
    1; Cc1c2c(nc(nc2on1)C)N3CC(=O)Nc4c3ccc(c
    4)OC; COc1ccc2N(CC(=O)Nc2c1)c3nc(C)nc4on
    c(C)c34    		 4-(3,6-dimethyl[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one
    43041
    YJ8    		 1 C25 H25 Cl I N3 O4 S InChI=1S/C25H25ClIN3O4S/c
    26-19-3-1-2-4-21(19)35(33
    ,34)18-13-20(22(31)29-24(
    15-28)9-10-24)30(14-18)23
    (32)25(11-12-25)16-5-7-17
    (27)8-6-16/h1-8,15,18,20,
    28H,9-14H2,(H,29,31)/b28-
    15+/t18-,20+/m1/s1;
    UYNFQDPYPNDGRC-OIRADOGLSA-N    		 c1ccc(c(c1)S(=O)(=O)[C@@H]2C[C@H](N(C2)C
    (=O)C3(CC3)c4ccc(cc4)I)C(=O)NC5(CC5)C=N)
    Cl; O=S(=O)(c1ccccc1Cl)C5CC(C(=O)NC2(C=[
    N@H])CC2)N(C(=O)C4(c3ccc(I)cc3)CC4)C5; C
    lc1ccccc1[S](=O)(=O)[CH]2C[CH](N(C2)C(=O
    )C3(CC3)c4ccc(I)cc4)C(=O)NC5(CC5)C=N; c1
    ccc(c(c1)S(=O)(=O)C2CC(N(C2)C(=O)C3(CC3)
    c4ccc(cc4)I)C(=O)NC5(CC5)C=N)Cl; Clc1ccc
    cc1[S](=O)(=O)[C@@H]2C[C@H](N(C2)C(=O)C3
    (CC3)c4ccc(I)cc4)C(=O)NC5(CC5)C=N    		 (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(4-iodophenyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide
    43042
    YJ9    		 2 C26 H25 Cl F3 N3 O4 S InChI=1S/C26H25ClF3N3O4S/
    c27-19-3-1-2-4-21(19)38(3
    6,37)18-13-20(22(34)32-24
    (15-31)9-10-24)33(14-18)2
    3(35)25(11-12-25)16-5-7-1
    7(8-6-16)26(28,29)30/h1-8
    ,15,18,20,31H,9-14H2,(H,3
    2,34)/b31-15+/t18-,20+/m1
    /s1;
    ACNGWBKPMPBISI-UTGIELOBSA-N    		 c1ccc(c(c1)S(=O)(=O)C2CC(N(C2)C(=O)C3(CC
    3)c4ccc(cc4)C(F)(F)F)C(=O)NC5(CC5)C=N)Cl
    ; FC(F)(F)c1ccc(cc1)C2(CC2)C(=O)N3C[C@@H
    ](C[C@H]3C(=O)NC4(CC4)C=N)[S](=O)(=O)c5c
    cccc5Cl; FC(F)(F)c1ccc(cc1)C2(CC2)C(=O)N
    3C[CH](C[CH]3C(=O)NC4(CC4)C=N)[S](=O)(=O
    )c5ccccc5Cl; c1ccc(c(c1)S(=O)(=O)[C@@H]2
    C[C@H](N(C2)C(=O)C3(CC3)c4ccc(cc4)C(F)(F
    )F)C(=O)NC5(CC5)C=N)Cl; O=S(=O)(c1ccccc1
    Cl)C5CC(C(=O)NC2(C=[N@H])CC2)N(C(=O)C4(c
    3ccc(cc3)C(F)(F)F)CC4)C5    		 (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]carbonyl-pyrrolidine-2-carboxamide
    43043
    YJA
    CHEMBL215152
    ZINC000016697102    		 2 C26 H30 F N7 O3 InChI=1S/C26H30FN7O3/c1-2
    -34(10-11-35)9-4-12-37-21
    -7-8-22-23(16-21)28-17-29
    -26(22)31-24-14-20(32-33-
    24)15-25(36)30-19-6-3-5-1
    8(27)13-19/h3,5-8,13-14,1
    6-17,35H,2,4,9-12,15H2,1H
    3,(H,30,36)(H2,28,29,31,3
    2,33);
    QYZOGCMHVIGURT-UHFFFAOYSA-N    		 O=C(Nc1cccc(F)c1)Cc4nnc(Nc3ncnc2c3ccc(OC
    CCN(CC)CCO)c2)c4; CCN(CCCOc1ccc2c(c1)ncn
    c2Nc3cc(n[nH]3)CC(=O)Nc4cccc(c4)F)CCO; C
    CN(CCO)CCCOc1ccc2c(Nc3[nH]nc(CC(=O)Nc4cc
    cc(F)c4)c3)ncnc2c1    		 2-[5-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-3-yl]-N-(3-fluorophenyl)ethanamide
    43044
    YJC    		 0 C25 H25 Cl2 N3 O4 S InChI=1S/C25H25Cl2N3O4S/c
    26-17-7-5-16(6-8-17)25(11
    -12-25)23(32)30-14-18(35(
    33,34)21-4-2-1-3-19(21)27
    )13-20(30)22(31)29-24(15-
    28)9-10-24/h1-8,15,18,20,
    28H,9-14H2,(H,29,31)/b28-
    15+/t18-,20+/m1/s1;
    JSCXGRUVBVSETN-OIRADOGLSA-N    		 Clc1ccc(cc1)C2(CC2)C(=O)N3C[CH](C[CH]3C(
    =O)NC4(CC4)C=N)[S](=O)(=O)c5ccccc5Cl; c1
    ccc(c(c1)S(=O)(=O)C2CC(N(C2)C(=O)C3(CC3)
    c4ccc(cc4)Cl)C(=O)NC5(CC5)C=N)Cl; [H]/N=
    C/C1(CC1)NC(=O)[C@@H]2C[C@H](CN2C(=O)C3(
    CC3)c4ccc(cc4)Cl)S(=O)(=O)c5ccccc5Cl; Cl
    c1ccc(cc1)C2(CC2)C(=O)N3C[C@@H](C[C@H]3C
    (=O)NC4(CC4)C=N)[S](=O)(=O)c5ccccc5Cl; O
    =S(=O)(c1ccccc1Cl)C5CC(C(=O)NC2(C=[N@H])
    CC2)N(C(=O)C4(c3ccc(Cl)cc3)CC4)C5    		 (4R)-1-{[1-(4-chlorophenyl)cyclopropyl]carbonyl}-4-[(2-chlorophenyl)sulfonyl]-N-{1-[(E)-iminomethyl]cyclopropyl}-L-prolinamide
    43045
    YJD
    ZINC000082165218    		 2 C16 H16 N2 O2 InChI=1S/C16H16N2O2/c1-11
    (2)20-16-17-14-5-3-4-6-15
    (14)18(16)12-7-9-13(19)10
    -8-12/h3-11,19H,1-2H3;
    IRWOSCQWORJIQP-UHFFFAOYSA-N    		 n2c1ccccc1n(c2OC(C)C)c3ccc(O)cc3; CC(C)O
    c1nc2ccccc2n1c3ccc(O)cc3; CC(C)Oc1nc2ccc
    cc2n1c3ccc(cc3)O    		 4-(2-PROPAN-2-YLOXYBENZIMIDAZOL-1-YL)PHENOL
    43046
    YJE    		 1 C11 H12 O4 InChI=1S/C11H12O4/c1-7(12
    )11(2,15)9-5-3-8(4-6-9)10
    (13)14/h3-6,15H,1-2H3,(H,
    13,14)/t11-/m1/s1;
    LAVMJCKGWZJDRH-LLVKDONJSA-N    		 CC(=O)[C@](C)(c1ccc(cc1)C(=O)O)O; OC(C)(
    C(C)=O)c1ccc(cc1)C(=O)O; CC(=O)[C](C)(O)
    c1ccc(cc1)C(O)=O; CC(=O)C(C)(c1ccc(cc1)C
    (=O)O)O; CC(=O)[C@@](C)(O)c1ccc(cc1)C(O)
    =O    		 4-[(2S)-2-hydroxy-3-oxobutan-2-yl]benzoic acid
    43047
    YJF    		 1 C20 H27 N3 O11 S2 InChI=1S/C20H27N3O11S2/c2
    4-7-10-14(26)13(23-6-12(2
    1-22-23)36(31,32)9-4-2-1-
    3-5-9)16(28)19(33-10)35-2
    0-18(30)17(29)15(27)11(8-
    25)34-20/h1-6,10-11,13-20
    ,24-30H,7-8H2/t10-,11-,13
    +,14+,15-,16-,17+,18-,19+
    ,20+/m1/s1;
    QYZOKSXMSOLNQR-VTOAZQAJSA-N    		 c1ccc(cc1)S(=O)(=O)c2cn(nn2)C3C(C(OC(C3O
    )SC4C(C(C(C(O4)CO)O)O)O)CO)O; OC[CH]1O[C
    H](S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3c
    c(nn3)[S](=O)(=O)c4ccccc4)[CH](O)[CH](O)
    [CH]1O; c1ccc(cc1)S(=O)(=O)c2cn(nn2)[C@H
    ]3[C@H]([C@H](O[C@H]([C@@H]3O)S[C@H]4[C@
    @H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO)O;
    OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H]
    (O)[C@@H]([C@H]2O)n3cc(nn3)[S](=O)(=O)c4
    ccccc4)[C@H](O)[C@@H](O)[C@@H]1O    		 (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-(phenylsulfonyl)-1,2,3-triazol-1-yl]oxan-2-yl]sulfanyl-oxane-3,4,5-triol
    43048
    YJG
    CHEMBL4850835    		 4 C20 H20 Cl N5 O4 S InChI=1S/C20H20ClN5O4S/c1
    -14-5-6-16(25-19(27)13-26
    -20(28)17(21)8-10-23-26)1
    2-18(14)31(29,30)24-11-7-
    15-4-2-3-9-22-15/h2-6,8-1
    0,12,24H,7,11,13H2,1H3,(H
    ,25,27);
    QSVMDCQPCZEUCR-UHFFFAOYSA-N    		 Cc1ccc(NC(=O)CN2N=CC=C(Cl)C2=O)cc1[S](=O
    )(=O)NCCc3ccccn3; O=C(CN1N=CC=C(Cl)C1=O)
    Nc1ccc(C)c(c1)S(=O)(=O)NCCc1ccccn1; Cc1c
    cc(cc1S(=O)(=O)NCCc2ccccn2)NC(=O)CN3C(=O
    )C(=CC=N3)Cl    		 2-(5-chloro-6-oxopyridazin-1(6H)-yl)-N-(4-methyl-3-{[2-(pyridin-2-yl)ethyl]sulfamoyl}phenyl)acetamide
    43049
    YJI    		 1 C13 H27 N2 O8 P S InChI=1S/C13H27N2O8PS/c1-
    13(2,9-23-24(20,21)22)11(
    18)12(19)15-4-3-10(17)14-
    5-7-25-8-6-16/h11,16,18H,
    3-9H2,1-2H3,(H,14,17)(H,1
    5,19)(H2,20,21,22)/t11-/m
    0/s1;
    IGYAFBQHDWNTQK-NSHDSACASA-N    		 CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCSCCO
    )O; CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NC
    CC(=O)NCCSCCO; CC(C)(CO[P](O)(O)=O)[CH](
    O)C(=O)NCCC(=O)NCCSCCO; O=C(NCCSCCO)CCNC
    (=O)C(O)C(C)(C)COP(=O)(O)O; CC(C)(COP(=O
    )(O)O)[C@H](C(=O)NCCC(=O)NCCSCCO)O    		 N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-{2-[(2-hydroxyethyl)sulfanyl]ethyl}-beta-alaninamide
    43050
    YJJ    		 10 C26 H24 Cl N7 O4 InChI=1S/C26H24ClN7O4/c1-
    15-7-16(8-17(10-28)24(15)
    36)18-12-34(25-23(18)26(3
    7)32(2)14-30-25)13-22(35)
    31-20-9-21(29-11-19(20)27
    )33-3-5-38-6-4-33/h7-9,11
    -12,14,36H,3-6,13H2,1-2H3
    ,(H,29,31,35);
    WWIDJSKICASXQS-UHFFFAOYSA-N    		 Cc1cc(cc(c1O)C#N)c2cn(c3c2C(=O)N(C=N3)C)
    CC(=O)Nc4cc(ncc4Cl)N5CCOCC5; CN1C=Nc2n(C
    C(=O)Nc3cc(ncc3Cl)N4CCOCC4)cc(c5cc(C)c(O
    )c(c5)C#N)c2C1=O; N#Cc1cc(cc(C)c1O)c1cn(
    CC(=O)Nc2cc(ncc2Cl)N2CCOCC2)c2N=CN(C)C(=
    O)c12    		 N-[5-chloro-2-(morpholin-4-yl)pyridin-4-yl]-2-[5-(3-cyano-4-hydroxy-5-methylphenyl)-3-methyl-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]acetamide
    43051
    YJK    		 8 C35 H38 Cl2 F N4 O3 InChI=1S/C35H38Cl2FN4O3/c
    36-31-14-10-28(23-32(31)3
    7)25-42(20-4-7-26-5-2-1-3
    -6-26)21-18-41(19-22-42)3
    5(44)40-24-30-13-15-33(45
    -30)34(43)39-17-16-27-8-1
    1-29(38)12-9-27/h1-3,5-6,
    8-15,23H,4,7,16-22,24-25H
    2,(H,39,43)(H,40,44);
    HKQZNXHCKAHUIF-UHFFFAOYSA-N    		 Fc1ccc(CCNC(=O)c2oc(CNC(=O)N3CC[N](CCCc4
    ccccc4)(CC3)Cc5ccc(Cl)c(Cl)c5)cc2)cc1; c
    1ccc(cc1)CCC[N]2(CCN(CC2)C(=O)NCc3ccc(o3
    )C(=O)NCCc4ccc(cc4)F)Cc5ccc(c(c5)Cl)Cl    		 4-[(3,4-dichlorophenyl)methyl]-~{N}-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]furan-2-yl]methyl]-4-(3-phenylpropyl)-1,4$l^{4}-diazinane-1-carboxamide
    43052
    YJM    		 0 C6 H13 N O11 S2 InChI=1S/C6H13NO11S2/c8-4
    -2(1-17-20(14,15)16)18-6(
    10)3(5(4)9)7-19(11,12)13/
    h2-10H,1H2,(H,11,12,13)(H
    ,14,15,16)/t2-,3-,4-,5-,6
    +/m1/s1;
    DQTRACMFIGDHSN-UKFBFLRUSA-N    		 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N
    S(=O)(=O)O)O)O)OS(=O)(=O)O; O[CH]1O[CH](
    CO[S](O)(=O)=O)[CH](O)[CH](O)[CH]1N[S](O
    )(=O)=O; C(C1C(C(C(C(O1)O)NS(=O)(=O)O)O)
    O)OS(=O)(=O)O; O[C@H]1O[C@H](CO[S](O)(=O
    )=O)[C@@H](O)[C@H](O)[C@H]1N[S](O)(=O)=O
    ; C1(O)C(NS(O)(=O)=O)C(O)C(C(O1)COS(=O)(
    O)=O)O    		 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose;
    2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucose;
    2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucose;
    2-deoxy-6-O-sulfo-2-(sulfoamino)-glucose
    43053
    YJN    		 1 C21 H16 N2 O4 InChI=1S/C21H16N2O4/c1-13
    -10-18(24)19(25)20(27-13)
    21(26)23-12-14-6-8-15(9-7
    -14)17-5-3-2-4-16(17)11-2
    2/h2-10,25H,12H2,1H3,(H,2
    3,26);
    UUYHLQXDQANMMD-UHFFFAOYSA-N    		 OC=1C(=O)C=C(C)OC=1C(=O)NCc1ccc(cc1)c1cc
    ccc1C#N; CC1=CC(=O)C(=C(O1)C(=O)NCc2ccc(
    cc2)c3ccccc3C#N)O    		 N-[(2'-cyano[1,1'-biphenyl]-4-yl)methyl]-3-hydroxy-6-methyl-4-oxo-4H-pyran-2-carboxamide
    43054
    YJO    		 1 C20 H28 N3 O10 S2 InChI=1S/C20H28N3O10S2/c2
    4-7-10-14(26)13(23-6-12(2
    1-22-23)35(31)9-4-2-1-3-5
    -9)16(28)19(32-10)34-20-1
    8(30)17(29)15(27)11(8-25)
    33-20/h1-6,10-11,13-20,24
    -31H,7-8H2/q+1/t10-,11-,1
    3+,14+,15-,16-,17+,18-,19
    +,20+,35-/m1/s1;
    CNUXDWRJKZUXTP-HFTUCEKPSA-N    		 OC[CH]1O[CH](S[CH]2O[CH](CO)[CH](O)[CH](
    [CH]2O)n3cc(nn3)[S+](O)c4ccccc4)[CH](O)[
    CH](O)[CH]1O; OC[C@H]1O[C@@H](S[C@@H]2O[
    C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)
    [S@+](O)c4ccccc4)[C@H](O)[C@@H](O)[C@@H]
    1O; c1ccc(cc1)[S+](c2cn(nn2)C3C(C(OC(C3O
    )SC4C(C(C(C(O4)CO)O)O)O)CO)O)O; c1ccc(cc
    1)[S@+](c2cn(nn2)[C@H]3[C@H]([C@H](O[C@H
    ]([C@@H]3O)S[C@H]4[C@@H]([C@H]([C@@H]([C
    @H](O4)CO)O)O)O)CO)O)O    		 (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[oxidanyl(phenyl)-$l^{3}-sulfanyl]-1,2,3-triazol-1-yl]oxan-2-yl]sulfanyl-oxane-3,4,5-triol
    43055
    YJR    		 2 C24 H18 F2 N4 O2 InChI=1S/C24H18F2N4O2/c1-
    15-10-22(31)23(29-30(15)1
    8-8-5-9-27-13-18)24(32)28
    -14-19-20(25)11-17(12-21(
    19)26)16-6-3-2-4-7-16/h2-
    13H,14H2,1H3,(H,28,32);
    QGRKCWFQYSUFHT-UHFFFAOYSA-N    		 Fc1cc(cc(F)c1CNC(=O)C1=NN(c2cnccc2)C(C)=
    CC1=O)c1ccccc1; CC1=CC(=O)C(=NN1c2cccnc2
    )C(=O)NCc3c(cc(cc3F)c4ccccc4)F; CC1=CC(=
    O)C(=NN1c2cccnc2)C(=O)NCc3c(F)cc(cc3F)c4
    ccccc4    		 (1M)-N-[(3,5-difluoro[1,1'-biphenyl]-4-yl)methyl]-6-methyl-4-oxo-1-(pyridin-3-yl)-1,4-dihydropyridazine-3-carboxamide
    43056
    YJS
    CHEMBL5279982    		 1 C26 H25 Cl2 N7 O5 InChI=1S/C26H25Cl2N7O5/c1
    -13-11-40-4-3-35(13)20-7-
    19(18(28)8-30-20)32-21(36
    )10-34-9-16(22-25(34)31-1
    2-33(2)26(22)39)14-5-15(2
    4(29)38)23(37)17(27)6-14/
    h5-9,12-13,37H,3-4,10-11H
    2,1-2H3,(H2,29,38)(H,30,3
    2,36)/t13-/m0/s1;
    NDRFFOKFYGUOKD-ZDUSSCGKSA-N    		 CC1COCCN1c2cc(c(cn2)Cl)NC(=O)Cn3cc(c4c3N
    =CN(C4=O)C)c5cc(c(c(c5)Cl)O)C(=O)N; C[CH
    ]1COCCN1c2cc(NC(=O)Cn3cc(c4cc(Cl)c(O)c(c
    4)C(N)=O)c5C(=O)N(C)C=Nc35)c(Cl)cn2; C[C
    @H]1COCCN1c2cc(NC(=O)Cn3cc(c4cc(Cl)c(O)c
    (c4)C(N)=O)c5C(=O)N(C)C=Nc35)c(Cl)cn2; N
    C(=O)c1cc(cc(Cl)c1O)c1cn(CC(=O)Nc2cc(ncc
    2Cl)N2CCOCC2C)c2N=CN(C)C(=O)c12; C[C@H]1
    COCCN1c2cc(c(cn2)Cl)NC(=O)Cn3cc(c4c3N=CN
    (C4=O)C)c5cc(c(c(c5)Cl)O)C(=O)N    		 3-chloro-5-{7-[2-({5-chloro-2-[(3S)-3-methylmorpholin-4-yl]pyridin-4-yl}amino)-2-oxoethyl]-3-methyl-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl}-2-hydroxybenzamide
    43057
    YJT    		 1 C14 H12 F2 N2 O5 Ru2 InChI=1S/C13H10F2N2.CH2O3
    .2H2O.2Ru/c14-10-1-5-12(6
    -2-10)16-9-17-13-7-3-11(1
    5)4-8-13;2-1(3)4;;;;/h1-8
    H,9H2;(H2,2,3,4);2*1H2;;/
    q-2;;;;2*+3/p-4;
    MTQUSIMNYQTHAA-UHFFFAOYSA-J    		 O[Ru@]12OC(=O)O[Ru@@]1(O)N(CN2c3ccc(F)cc
    3)c4ccc(F)cc4; O[Ru]12OC(=O)O[Ru]1(O)N(C
    N2c3ccc(F)cc3)c4ccc(F)cc4; c1cc(ccc1N2CN
    ([Ru]3([Ru]2(OC(=O)O3)O)O)c4ccc(cc4)F)F    		 6,8-bis(4-fluorophenyl)-1,5-bis(oxidanyl)-2,4-dioxa-6,8-diaza-1$l^{4},5$l^{4}-diruthenabicyclo[3.3.0]octan-3-one
    43058
    YJU    		 4 C24 H27 F3 N4 O3 InChI=1S/C24H27F3N4O3/c1-
    23(2,34)17-11-19-15(12-31
    (30-19)16-8-6-14(13-32)7-
    9-16)10-20(17)29-22(33)18
    -4-3-5-21(28-18)24(25,26)
    27/h3-5,10-12,14,16,32,34
    H,6-9,13H2,1-2H3,(H,29,33
    )/t14-,16-;
    JQMIRXOVVPAXPB-KOMQPUFPSA-N    		 CC(C)(O)c1cc2nn(cc2cc1NC(=O)c3cccc(n3)C(
    F)(F)F)[C@H]4CC[C@H](CO)CC4; FC(F)(F)c1c
    ccc(n1)C(=O)Nc1cc2cn(nc2cc1C(C)(C)O)C1CC
    C(CO)CC1; CC(C)(O)c1cc2nn(cc2cc1NC(=O)c3
    cccc(n3)C(F)(F)F)[CH]4CC[CH](CO)CC4; CC(
    C)(c1cc2c(cc1NC(=O)c3cccc(n3)C(F)(F)F)cn
    (n2)C4CCC(CC4)CO)O    		 N-{2-[(1r,4r)-4-(hydroxymethyl)cyclohexyl]-6-(2-hydroxypropan-2-yl)-2H-indazol-5-yl}-6-(trifluoromethyl)pyridine-2-carboxamide
    43059
    YJV
    CHEMBL5288879    		 1 C15 H13 Cl N4 O2 InChI=1S/C15H13ClN4O2/c1-
    19-6-4-13-10(15(19)22)3-7
    -20(13)9-14(21)18-12-2-5-
    17-8-11(12)16/h2-8H,9H2,1
    H3,(H,17,18,21);
    HIQOPYVKOWIEFP-UHFFFAOYSA-N    		 CN1C=Cc2n(CC(=O)Nc3ccncc3Cl)ccc2C1=O; Cl
    c1cnccc1NC(=O)Cn1ccc2c1C=CN(C)C2=O; CN1C
    =Cc2c(ccn2CC(=O)Nc3ccncc3Cl)C1=O    		 N-(3-chloropyridin-4-yl)-2-(5-methyl-4-oxo-4,5-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)acetamide
    43060
    YJW
    CHEMBL1917723
    ZINC000073196871    		 2 C16 H13 N O3 InChI=1S/C16H13NO3/c1-10-
    15(11-5-3-2-4-6-11)16(17-
    20-10)13-8-7-12(18)9-14(1
    3)19/h2-9,18-19H,1H3;
    KARJVPOSIFHKDG-UHFFFAOYSA-N    		 Cc1onc(c2ccc(O)cc2O)c1c3ccccc3; Oc3cc(O)
    c(c1noc(c1c2ccccc2)C)cc3; Cc1c(c(no1)c2c
    cc(cc2O)O)c3ccccc3    		 4-(5-METHYL-4-PHENYLISOXAZOL-3-YL)BENZENE-1,3-DIOL
    43061
    YJX
    CHEMBL1917724
    ZINC000073196872    		 2 C18 H14 N4 O InChI=1S/C18H14N4O/c23-18
    -12-5-2-1-4-11(12)16-13(6
    -3-9-22(16)18)17-20-14-7-
    8-19-10-15(14)21-17/h1-2,
    4-5,7-8,10H,3,6,9H2,(H,20
    ,21);
    OBSCRMJWHBYWSE-UHFFFAOYSA-N    		 O=C2c1ccccc1C=5N2CCCC=5c4nc3ccncc3n4; c1
    ccc2c(c1)C3=C(CCCN3C2=O)c4[nH]c5cnccc5n4
    ; O=C1N2CCCC(=C2c3ccccc13)c4[nH]c5cnccc5
    n4    		 1-(3H-imidazo[4,5-c]pyridin-2-yl)-3,4-dihydropyrido[2,1-a]isoindol-6(2H)-one
    43062
    YJY    		 2 C32 H32 F6 N4 O3 InChI=1S/C32H32F6N4O3/c1-
    17-29(18(2)45-40-17)19-7-
    12-26-25(13-19)39-30(42(2
    6)22-8-10-24(44-3)11-9-22
    )27-5-4-6-28(43)41(27)23-
    15-20(31(33,34)35)14-21(1
    6-23)32(36,37)38/h7,12-16
    ,22,24,27H,4-6,8-11H2,1-3
    H3/t22-,24+,27-/m0/s1;
    YULWSGWLJURFFP-LLGBQNBKSA-N    		 CO[C@@H]1CC[C@@H](CC1)n2c(nc3cc(ccc23)c4
    c(C)onc4C)[C@@H]5CCCC(=O)N5c6cc(cc(c6)C(
    F)(F)F)C(F)(F)F; CO[CH]1CC[CH](CC1)n2c(n
    c3cc(ccc23)c4c(C)onc4C)[CH]5CCCC(=O)N5c6
    cc(cc(c6)C(F)(F)F)C(F)(F)F; Cc1c(c(on1)C
    )c2ccc3c(c2)nc(n3C4CCC(CC4)OC)C5CCCC(=O)
    N5c6cc(cc(c6)C(F)(F)F)C(F)(F)F; Cc1c(c(o
    n1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)OC)[C@@H]
    5CCCC(=O)N5c6cc(cc(c6)C(F)(F)F)C(F)(F)F;
    Cc1noc(C)c1c1cc2nc(C3CCCC(=O)N3c3cc(cc(
    c3)C(F)(F)F)C(F)(F)F)n(C3CCC(OC)CC3)c2cc
    1    		 (6S)-1-[3,5-bis(trifluoromethyl)phenyl]-6-{(5M)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1s,4R)-4-methoxycyclohexyl]-1H-benzimidazol-2-yl}piperidin-2-one
    43063
    YJZ    		 1 C24 H26 N4 O5 InChI=1S/C24H26N4O5/c1-13
    (28-12-24(33-23(28)31)9-1
    4(10-24)11-25)16-4-3-5-17
    -19(21(22(29)30)27-20(16)
    17)15-6-7-26-18(8-15)32-2
    /h3-8,13-14,27H,9-12,25H2
    ,1-2H3,(H,29,30)/t13-,14-
    ,24-/m0/s1;
    HDJIGCDFVMJXHP-XACMVJRISA-N    		 CC(c1cccc2c1[nH]c(c2c3ccnc(c3)OC)C(=O)O)
    N4CC5(CC(C5)CN)OC4=O; COc1cc(ccn1)c2c([n
    H]c3c(cccc23)[CH](C)N4C[C]5(C[CH](CN)C5)
    OC4=O)C(O)=O; COc1cc(ccn1)c2c([nH]c3c(cc
    cc23)[C@H](C)N4C[C@@]5(C[C@H](CN)C5)OC4=
    O)C(O)=O; C[C@@H](c1cccc2c1[nH]c(c2c3ccn
    c(c3)OC)C(=O)O)N4CC5(CC(C5)CN)OC4=O    		 7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(2-methoxypyridin-4-yl)-1~{H}-indole-2-carboxylic acid
    43064
    YK0    		 4 C24 H21 F3 N4 O3 InChI=1S/C24H21F3N4O3/c1-
    23(2,34)17-11-19-15(12-31
    (30-19)16-8-6-14(13-32)7-
    9-16)10-20(17)29-22(33)18
    -4-3-5-21(28-18)24(25,26)
    27/h3-12,32,34H,13H2,1-2H
    3,(H,29,33);
    YTQVSNUZNYHPOL-UHFFFAOYSA-N    		 CC(C)(O)c1cc2nn(cc2cc1NC(=O)c3cccc(n3)C(
    F)(F)F)c4ccc(CO)cc4; CC(C)(c1cc2c(cc1NC(
    =O)c3cccc(n3)C(F)(F)F)cn(n2)c4ccc(cc4)CO
    )O; FC(F)(F)c1cccc(n1)C(=O)Nc1cc2cn(nc2c
    c1C(C)(C)O)c1ccc(CO)cc1    		 N-{2-[4-(hydroxymethyl)phenyl]-6-(2-hydroxypropan-2-yl)-2H-indazol-5-yl}-6-(trifluoromethyl)pyridine-2-carboxamide
    43065
    YK1
    CHEMBL4878586    		 2 C23 H22 F4 N6 O2 InChI=1S/C23H22F4N6O2/c1-
    33-7-6-12-9-18(35-2)17(8-
    13(12)11-33)30-22-29-10-1
    4(20(28)34)21(32-22)31-19
    -15(23(25,26)27)4-3-5-16(
    19)24/h3-5,8-10H,6-7,11H2
    ,1-2H3,(H2,28,34)(H2,29,3
    0,31,32);
    RZLXOEIALAVGKH-UHFFFAOYSA-N    		 COc1cc2CCN(C)Cc2cc1Nc3ncc(C(N)=O)c(Nc4c(
    F)cccc4C(F)(F)F)n3; CN1CCc2cc(c(cc2C1)Nc
    3ncc(c(n3)Nc4c(cccc4F)C(F)(F)F)C(=O)N)OC
    ; FC(F)(F)c1cccc(F)c1Nc1nc(ncc1C(N)=O)Nc
    1cc2CN(C)CCc2cc1OC    		 4-[2-fluoro-6-(trifluoromethyl)anilino]-2-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide
    43066
    YK2    		 2 C25 H27 F N8 O S InChI=1S/C25H27FN8OS/c1-4
    -33-9-11-34(12-10-33)23(3
    5)17-6-8-21(27-14-17)30-2
    4-28-15-18(26)22(31-24)16
    -5-7-19-20(13-16)36-25(29
    -19)32(2)3/h5-8,13-15H,4,
    9-12H2,1-3H3,(H,27,28,30,
    31);
    AWBAKFAKVVKANT-UHFFFAOYSA-N    		 CCN1CCN(CC1)C(=O)c2ccc(Nc3ncc(F)c(n3)c4c
    cc5nc(sc5c4)N(C)C)nc2; CCN1CCN(CC1)C(=O)
    c2ccc(nc2)Nc3ncc(c(n3)c4ccc5c(c4)sc(n5)N
    (C)C)F    		 [6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoranyl-pyrimidin-2-yl]amino]pyridin-3-yl]-(4-ethylpiperazin-1-yl)methanone
    43067
    YK3    		 2 C25 H31 N5 O4 S2 InChI=1S/C25H31N5O4S2/c1-
    8-36(32,33)29-18-11-9-17(
    10-12-18)22-21-14(2)15(3)
    35-24(21)30-16(4)27-28-23
    (30)19(26-22)13-20(31)34-
    25(5,6)7/h9-12,19,29H,8,1
    3H2,1-7H3/t19-/m0/s1;
    XORZMCOMRGZMHU-IBGZPJMESA-N    		 CCS(=O)(=O)Nc1ccc(cc1)C2=NC(c3nnc(n3-c4c
    2c(c(s4)C)C)C)CC(=O)OC(C)(C)C; CC[S](=O)
    (=O)Nc1ccc(cc1)C2=N[CH](CC(=O)OC(C)(C)C)
    c3nnc(C)n3c4sc(C)c(C)c24; CCS(=O)(=O)Nc1
    ccc(cc1)C2=N[C@H](c3nnc(n3-c4c2c(c(s4)C)
    C)C)CC(=O)OC(C)(C)C; CC[S](=O)(=O)Nc1ccc
    (cc1)C2=N[C@@H](CC(=O)OC(C)(C)C)c3nnc(C)
    n3c4sc(C)c(C)c24; CCS(=O)(=O)Nc1ccc(cc1)
    C1=NC(CC(=O)OC(C)(C)C)c2nnc(C)n2c2sc(C)c
    (C)c21    		 tert-butyl [(6S,10P)-4-{4-[(ethanesulfonyl)amino]phenyl}-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate
    43068
    YK4
    CHEMBL4863492    		 4 C22 H23 Br N6 O2 InChI=1S/C22H23BrN6O2/c1-
    29-8-7-13-10-19(31-2)18(9
    -14(13)12-29)27-22-25-11-
    15(20(24)30)21(28-22)26-1
    7-6-4-3-5-16(17)23/h3-6,9
    -11H,7-8,12H2,1-2H3,(H2,2
    4,30)(H2,25,26,27,28);
    SDKKHBKWXKHEHO-UHFFFAOYSA-N    		 COc1cc2CCN(C)Cc2cc1Nc3ncc(C(N)=O)c(Nc4cc
    ccc4Br)n3; CN1CCc2cc(c(cc2C1)Nc3ncc(c(n3
    )Nc4ccccc4Br)C(=O)N)OC; Brc1ccccc1Nc1nc(
    ncc1C(N)=O)Nc1cc2CN(C)CCc2cc1OC    		 4-(2-bromoanilino)-2-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide
    43069
    YK5    		 1 C24 H26 F N5 O6 S InChI=1S/C24H26FN5O6S/c1-
    12(30-10-15(36-24(30)33)9
    -28-23(26)27)16-4-3-5-17-
    19(21(22(31)32)29-20(16)1
    7)13-6-7-14(18(25)8-13)11
    -37(2,34)35/h3-8,12,15,29
    H,9-11H2,1-2H3,(H,31,32)(
    H4,26,27,28)/t12-,15+/m0/
    s1;
    XCNBPRROAQZFCF-SWLSCSKDSA-N    		 C[CH](N1C[CH](CNC(N)=N)OC1=O)c2cccc3c2[n
    H]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4;
    C[C@H](N1C[C@@H](CNC(N)=N)OC1=O)c2cccc3
    c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F
    )c4; CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS
    (=O)(=O)C)C(=O)O)N4CC(OC4=O)CNC(=N)N; [H
    ]/N=C(/N)\NCC1CN(C(=O)O1)[C@@H](C)c2cccc
    3c2[nH]c(c3c4ccc(c(c4)F)CS(=O)(=O)C)C(=O
    )O    		 7-[(1~{S})-1-[5-(carbamimidamidomethyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
    43070
    YK7
    CHEMBL4868487    		 4 C22 H24 N6 O2 InChI=1S/C22H24N6O2/c1-28
    -9-8-14-11-19(30-2)18(10-
    15(14)13-28)26-22-24-12-1
    7(20(23)29)21(27-22)25-16
    -6-4-3-5-7-16/h3-7,10-12H
    ,8-9,13H2,1-2H3,(H2,23,29
    )(H2,24,25,26,27);
    GECWYEGIHOUDQU-UHFFFAOYSA-N    		 CN1CCc2cc(c(cc2C1)Nc3ncc(c(n3)Nc4ccccc4)
    C(=O)N)OC; COc1cc2CCN(C)Cc2cc1Nc3ncc(C(N
    )=O)c(Nc4ccccc4)n3; NC(=O)c1cnc(nc1Nc1cc
    ccc1)Nc1cc2CN(C)CCc2cc1OC    		 4-anilino-2-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide
    43071
    YK8    		 1 C28 H48 O2 InChI=1S/C28H48O2/c1-19(2
    )8-6-7-15-28(5,30)25-12-1
    1-23-22-10-9-20-18-21(29)
    13-16-26(20,3)24(22)14-17
    -27(23,25)4/h9,19,21-25,2
    9-30H,6-8,10-18H2,1-5H3/t
    21-,22-,23-,24-,25-,26-,2
    7-,28-/m0/s1;
    SVUJFWOKISPNOQ-VXBMVYAYSA-N    		 CC(C)CCCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3
    CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
    ; CC(C)CCCC[C](C)(O)[CH]1CC[CH]2[CH]3CC=
    C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C; CC(C)C
    CCC[C@@](C)([C@H]1CC[C@@H]2[C@@]1(CC[C@H
    ]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O;
    CC(C)CCCCC(C)(C1CCC2C1(CCC3C2CC=C4C3(CC
    C(C4)O)C)C)O    		 20alpha-hydroxy-20-(5-methylhexyl)cholesterol
    43072
    YK9
    CHEMBL1917725
    ZINC000073196873    		 1 C19 H11 N3 O InChI=1S/C19H11N3O/c23-18
    -12-5-2-1-4-11(12)17-13(1
    8)6-3-7-14(17)19-21-15-8-
    9-20-10-16(15)22-19/h1-10
    H,(H,21,22);
    MAPDUHHTXROZLC-UHFFFAOYSA-N    		 O=C4c3cccc(c2nc1cnccc1n2)c3c5ccccc45; c1
    ccc2c(c1)-c3c(cccc3C2=O)c4[nH]c5ccncc5n4
    ; O=C1c2ccccc2c3c(cccc13)c4[nH]c5ccncc5n
    4    		 4-(1H-IMIDAZO[4,5-C]PYRIDIN-2-YL)FLUOREN-9-ONE
    43073
    YKA    		 2 C23 H37 F2 N3 O8 S InChI=1S/C23H37F2N3O8S/c1
    -13(2)11-16(28-21(32)36-2
    2(3,4)15-5-8-23(24,25)9-6
    -15)19(30)27-17(20(31)37(
    33,34)35)12-14-7-10-26-18
    (14)29/h10,13-17,20,31H,5
    -9,11-12H2,1-4H3,(H,27,30
    )(H,28,32)(H,33,34,35)/t1
    4-,16-,17-,20+/m0/s1;
    AFVXFMYQWMALEA-JWWIWJDOSA-N    		 CC(C)CC(C(=O)NC(CC1CC=NC1=O)C(O)S(=O)(=O
    )O)NC(=O)OC(C)(C)C2CCC(CC2)(F)F; CC(C)C[
    C@@H](C(=O)N[C@@H](C[C@@H]1CC=NC1=O)C(O)
    S(=O)(=O)O)NC(=O)OC(C)(C)C2CCC(CC2)(F)F;
    CC(C)C[C@H](NC(=O)OC(C)(C)C1CCC(F)(F)CC
    1)C(=O)N[C@@H](C[C@@H]2CC=NC2=O)[C@H](O)
    [S](O)(=O)=O; CC(C)C[CH](NC(=O)OC(C)(C)C
    1CCC(F)(F)CC1)C(=O)N[CH](C[CH]2CC=NC2=O)
    [CH](O)[S](O)(=O)=O; O=C1N=CCC1CC(NC(=O)
    C(CC(C)C)NC(=O)OC(C)(C)C1CCC(F)(F)CC1)C(
    O)S(=O)(=O)O    		 (1R,2S)-2-((S)-2-((((2-(4,4-difluorocyclohexyl)propan-2-yl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid
    43074
    YKB
    ZINC000073196874    		 1 C23 H19 N5 O2 InChI=1S/C23H19N5O2/c24-1
    9(29)8-9-20(30)28-22-14-5
    -2-1-4-13(14)21-15(22)6-3
    -7-16(21)23-26-17-10-11-2
    5-12-18(17)27-23/h1-7,10-
    12,22H,8-9H2,(H2,24,29)(H
    ,26,27)(H,28,30)/t22-/m1/
    s1;
    ROTVJYWUPWSGIX-JOCHJYFZSA-N    		 c1ccc2c(c1)-c3c(cccc3[C@@H]2NC(=O)CCC(=O
    )N)c4[nH]c5cnccc5n4; c1ccc2c(c1)-c3c(ccc
    c3C2NC(=O)CCC(=O)N)c4[nH]c5cnccc5n4; NC(
    =O)CCC(=O)N[CH]1c2ccccc2c3c1cccc3c4[nH]c
    5cnccc5n4; NC(=O)CCC(=O)N[C@@H]1c2ccccc2
    c3c1cccc3c4[nH]c5cnccc5n4; O=C(N)CCC(=O)
    NC5c1ccccc1c4c5cccc4c3nc2ccncc2n3    		 N-[4-(3H-IMIDAZO[4,5-C]PYRIDIN-2-YL)-9H-FLUOREN-9-YL]-SUCCINAMIDE
    43075
    YKC
    ZINC000072318452    		 1 C25 H17 N5 O InChI=1S/C25H17N5O/c31-25
    (15-8-11-26-12-9-15)30-23
    -17-5-2-1-4-16(17)22-18(2
    3)6-3-7-19(22)24-28-20-10
    -13-27-14-21(20)29-24/h1-
    14,23H,(H,28,29)(H,30,31)
    /t23-/m1/s1;
    NEEVLWIWDHBTEB-HSZRJFAPSA-N    		 c1ccc2c(c1)-c3c(cccc3[C@@H]2NC(=O)c4ccnc
    c4)c5[nH]c6cnccc6n5; O=C(N[CH]1c2ccccc2c
    3c1cccc3c4[nH]c5cnccc5n4)c6ccncc6; c1ccc
    2c(c1)-c3c(cccc3C2NC(=O)c4ccncc4)c5[nH]c
    6cnccc6n5; O=C(N[C@@H]1c2ccccc2c3c1cccc3
    c4[nH]c5cnccc5n4)c6ccncc6; O=C(c1ccncc1)
    NC6c2ccccc2c5c6cccc5c4nc3ccncc3n4    		 N-[4-(3H-IMIDAZO[4,5-C]PYRIDIN-2-YL)-9H-FLUOREN-9-YL-ISONICOTINAMIDE
    43076
    YKD    		 2 C23 H37 F2 N3 O8 S InChI=1S/C23H37F2N3O8S/c1
    -13(2)11-16(28-21(32)36-2
    2(3,4)15-5-8-23(24,25)9-6
    -15)19(30)27-17(20(31)37(
    33,34)35)12-14-7-10-26-18
    (14)29/h10,13-17,20,31H,5
    -9,11-12H2,1-4H3,(H,27,30
    )(H,28,32)(H,33,34,35)/t1
    4-,16-,17-,20-/m0/s1;
    AFVXFMYQWMALEA-VERUCKTNSA-N    		 CC(C)CC(C(=O)NC(CC1CC=NC1=O)C(O)S(=O)(=O
    )O)NC(=O)OC(C)(C)C2CCC(CC2)(F)F; CC(C)C[
    C@@H](C(=O)N[C@@H](C[C@@H]1CC=NC1=O)C(O)
    S(=O)(=O)O)NC(=O)OC(C)(C)C2CCC(CC2)(F)F;
    CC(C)C[C@H](NC(=O)OC(C)(C)C1CCC(F)(F)CC
    1)C(=O)N[C@@H](C[C@@H]2CC=NC2=O)[C@@H](O
    )[S](O)(=O)=O; CC(C)C[CH](NC(=O)OC(C)(C)
    C1CCC(F)(F)CC1)C(=O)N[CH](C[CH]2CC=NC2=O
    )[CH](O)[S](O)(=O)=O; O=C1N=CCC1CC(NC(=O
    )C(CC(C)C)NC(=O)OC(C)(C)C1CCC(F)(F)CC1)C
    (O)S(=O)(=O)O    		 (1S,2S)-2-((S)-2-((((2-(4,4-difluorocyclohexyl)propan-2-yl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid
    43077
    YKE
    ZINC000095920693    		 1 C29 H19 N5 O InChI=1S/C29H19N5O/c35-29
    (20-8-4-12-23-17(20)11-5-
    14-31-23)34-27-19-7-2-1-6
    -18(19)26-21(27)9-3-10-22
    (26)28-32-24-13-15-30-16-
    25(24)33-28/h1-16,22H,(H,
    32,33)(H,34,35)/t22-/m1/s
    1;
    YDMHGGAKCRWQBD-JOCHJYFZSA-N    		 O=C(NC1=C2C=CC=CC2=C3[CH](C=CC=C13)c4[nH
    ]c5cnccc5n4)c6cccc7ncccc67; O=C(c2c1cccn
    c1ccc2)NC=6C5=CC=CC(c4nc3ccncc3n4)C5=C7C
    =CC=CC=67; c1cc(c2cccnc2c1)C(=O)NC3=C4C=
    CC=CC4=C5C3=CC=CC5c6[nH]c7cnccc7n6; O=C(
    NC1=C2C=CC=CC2=C3[C@@H](C=CC=C13)c4[nH]c
    5cnccc5n4)c6cccc7ncccc67    		 N-[(4R)-4-(3H-imidazo[4,5-c]pyridin-2-yl)-4H-fluoren-9-yl]quinoline-5-carboxamide
    43078
    YKF    		 1 C23 H21 N3 O5 InChI=1S/C23H21N3O5/c1-16
    -13-18(26(15-27)25-23(29)
    30-2)11-12-21(16)24-22(28
    )17-7-6-10-20(14-17)31-19
    -8-4-3-5-9-19/h3-15H,1-2H
    3,(H,24,28)(H,25,29);
    IFPAECUTANEMNN-UHFFFAOYSA-N    		 COC(=O)NN(C=O)c1ccc(NC(=O)c2cccc(Oc3cccc
    c3)c2)c(C)c1; Cc1cc(ccc1NC(=O)c2cccc(c2)
    Oc3ccccc3)N(C=O)NC(=O)OC; O=C(OC)NN(C=O)
    c1ccc(NC(=O)c2cc(Oc3ccccc3)ccc2)c(C)c1    		 methyl 2-formyl-2-[3-methyl-4-(3-phenoxybenzamido)phenyl]hydrazine-1-carboxylate
    43079
    YKG
    CHEMBL4519591
    ZINC000621485606    		 3 C11 H10 Br O5 P InChI=1S/C11H10BrO5P/c1-6
    -2-8(12)11-7(5-18(14,15)1
    6)4-10(13)17-9(11)3-6/h2-
    4H,5H2,1H3,(H2,14,15,16);
    AVDUOTYJUPESMO-UHFFFAOYSA-N    		 Cc1cc2c(c(c1)Br)C(=CC(=O)O2)CP(=O)(O)O;
    Cc2cc(Br)c1C(CP(=O)(O)O)=CC(=O)Oc1c2; Cc
    1cc(Br)c2C(=CC(=O)Oc2c1)C[P](O)(O)=O    		 [(5-bromo-7-methyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid
    43080
    YKH    		 1 C24 H26 N4 O6 InChI=1S/C24H26N4O6/c1-12
    (28-11-24(34-23(28)32)7-1
    3(8-24)9-25)15-4-3-5-16-1
    8(20(22(30)31)27-19(15)16
    )14-6-17(29)21(33-2)26-10
    -14/h3-6,10,12-13,27,29H,
    7-9,11,25H2,1-2H3,(H,30,3
    1)/t12-,13-,24-/m0/s1;
    QWLRMDNLVJGYPL-ORPWPGRKSA-N    		 COc1ncc(cc1O)c2c([nH]c3c(cccc23)[CH](C)N
    4C[C]5(C[CH](CN)C5)OC4=O)C(O)=O; COc1ncc
    (cc1O)c2c([nH]c3c(cccc23)[C@H](C)N4C[C@]
    5(C[C@@H](CN)C5)OC4=O)C(O)=O; CC(c1cccc2
    c1[nH]c(c2c3cc(c(nc3)OC)O)C(=O)O)N4CC5(C
    C(C5)CN)OC4=O; C[C@@H](c1cccc2c1[nH]c(c2
    c3cc(c(nc3)OC)O)C(=O)O)N4CC5(CC(C5)CN)OC
    4=O    		 7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(6-methoxy-5-oxidanyl-pyridin-3-yl)-1~{H}-indole-2-carboxylic acid
    43081
    YKI
    CHEMBL1917878
    ZINC000072318449    		 1 C27 H18 N6 O InChI=1S/C27H18N6O/c34-27
    (18-9-13-30-25-17(18)8-12
    -29-25)33-24-16-5-2-1-4-1
    5(16)23-19(24)6-3-7-20(23
    )26-31-21-10-11-28-14-22(
    21)32-26/h1-14,24H,(H,29,
    30)(H,31,32)(H,33,34)/t24
    -/m1/s1;
    UIRMQSUQFQMQHL-XMMPIXPASA-N    		 c1ccc2c(c1)-c3c(cccc3[C@@H]2NC(=O)c4ccnc
    5c4cc[nH]5)c6[nH]c7cnccc7n6; O=C(N[C@@H]
    1c2ccccc2c3c1cccc3c4[nH]c5cnccc5n4)c6ccn
    c7[nH]ccc67; c1ccc2c(c1)-c3c(cccc3C2NC(=
    O)c4ccnc5c4cc[nH]5)c6[nH]c7cnccc7n6; O=C
    (N[CH]1c2ccccc2c3c1cccc3c4[nH]c5cnccc5n4
    )c6ccnc7[nH]ccc67; O=C(c1ccnc2c1ccn2)NC7
    c3ccccc3c6c(c4nc5ccncc5n4)cccc67    		 1-H-PYRROLO[2,3-B]PYRIDINE-4-CARBOXYLIC ACID [4-(3H-IMIDAZO[4,5-C]PYRIDIN-2-YL)-9H-FLUOREN-9-YL]-AMIDE
    43082
    YKJ
    ZINC000072318450    		 1 C25 H18 N6 O InChI=1S/C25H18N6O/c26-21
    -12-14(8-11-28-21)25(32)3
    1-23-16-5-2-1-4-15(16)22-
    17(23)6-3-7-18(22)24-29-1
    9-9-10-27-13-20(19)30-24/
    h1-13,23H,(H2,26,28)(H,29
    ,30)(H,31,32)/t23-/m1/s1;
    MLQIPNRXDPWOES-HSZRJFAPSA-N    		 Nc1cc(ccn1)C(=O)N[CH]2c3ccccc3c4c2cccc4c
    5[nH]c6cnccc6n5; O=C(c1ccnc(N)c1)NC6c2cc
    ccc2c5c6cccc5c4nc3ccncc3n4; c1ccc2c(c1)-
    c3c(cccc3C2NC(=O)c4ccnc(c4)N)c5[nH]c6cnc
    cc6n5; c1ccc2c(c1)-c3c(cccc3[C@@H]2NC(=O
    )c4ccnc(c4)N)c5[nH]c6cnccc6n5; Nc1cc(ccn
    1)C(=O)N[C@@H]2c3ccccc3c4c2cccc4c5[nH]c6
    cnccc6n5    		 2-AMINO-N-[4-(3H-IMIDAZO[4,5-C]PYRIDIN-2-YL)--9H-FLUOREN-9-YL]-ISONICOTINAMIDE
    43083
    YKK    		 1 C7 H6 O3 InChI=1S/C7H6O3/c1-4-2-6(
    9)7(10)3-5(4)8/h2-3,10H,1
    H3;
    BMBZVGUSOUAIMK-UHFFFAOYSA-N    		 CC1=CC(=O)C(=CC1=O)O 2-methyl-5-oxidanyl-cyclohexa-2,5-diene-1,4-dione
    43084
    YKL    		 1 C46 H59 Cl F N7 O8 S InChI=1S/C46H59ClFN7O8S/c
    1-30-7-12-40(48)46(60-4,2
    8-53-15-16-54-17-19-61-25
    -35(54)23-53)41-33(13-18-
    62-41)22-55-27-45(14-5-6-
    31-20-34(47)9-10-37(31)45
    )29-63-39-11-8-32(21-38(3
    9)55)42(56)50-64(58,26-30
    )51-43(57)36-24-52(2)49-4
    4(36)59-3/h8-12,20-21,24,
    30,33,35,41H,5-7,13-19,22
    -23,25-29H2,1-4H3,(H,50,5
    1,56,57,58)/b40-12-/t30-,
    33-,35-,41+,45-,46+,64-/m
    0/s1;
    ZIQIEGUTYXQCOR-SWIREPECSA-N    		 Cn1cc(c(OC)n1)C(=O)NS1(=O)=NC(=O)c2cc3N(
    CC4(CCCc5cc(Cl)ccc54)COc3cc2)CC2CCOC2C(C
    N2CC3COCCN3CC2)(OC)C(F)=CCC(C)C1; COc1nn
    (C)cc1C(=O)N[S]2(=NC(=O)c3ccc4OC[C]5(CCC
    c6cc(Cl)ccc56)CN(C[CH]7CCO[CH]7[C](CN8CC
    N9CCOC[CH]9C8)(OC)C(=CC[CH](C)C2)F)c4c3)
    =O; CC1CC=C(C(C2C(CCO2)CN3CC4(CCCc5c4ccc
    (c5)Cl)COc6c3cc(cc6)C(=O)N=S(=O)(C1)NC(=
    O)c7cn(nc7OC)C)(CN8CCN9CCOCC9C8)OC)F; C[
    C@H]1C/C=C(/[C@@]([C@H]2[C@@H](CCO2)CN3C
    [C@@]4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)C(=
    O)N=S(=O)(C1)NC(=O)c7cn(nc7OC)C)(CN8CCN9
    CCOC[C@@H]9C8)OC)\F; COc1nn(C)cc1C(=O)N[
    S@]2(=NC(=O)c3ccc4OC[C@]5(CCCc6cc(Cl)ccc
    56)CN(C[C@@H]7CCO[C@H]7[C@](CN8CCN9CCOC[
    C@@H]9C8)(OC)/C(=C/C[C@H](C)C2)F)c4c3)=O    		 N-[(1'S,3aS,5R,15S,17S,19Z,21S,21aR)-6'-chloro-20-fluoro-21-{[(5S,9aS)-hexahydropyrazino[2,1-c][1,4]oxazin-8(1H)-yl]methyl}-21-methoxy-17-methyl-13,15-dioxo-2,3,3',3a,4,4',13,16,17,18,21,21a-dodecahydro-2'H,6H,8H-15lambda~6~-spiro[10,12-(ethanediylidene)-15lambda~6~-furo[3,2-i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-7,1'-naphthalen]-15-yl]-3-methoxy-1-methyl-1H-pyrazole-4-carboxamide
    43085
    YKM    		 2 C22 H37 F2 N3 O8 S InChI=1S/C22H37F2N3O8S/c1
    -12(2)10-16(27-21(31)35-1
    3(3)14-4-7-22(23,24)8-5-1
    4)19(29)26-17(20(30)36(32
    ,33)34)11-15-6-9-25-18(15
    )28/h12-17,20,30H,4-11H2,
    1-3H3,(H,25,28)(H,26,29)(
    H,27,31)(H,32,33,34)/t13-
    ,15-,16-,17-,20+/m0/s1;
    YRNJEPAFOLVHMN-GINSCSNVSA-N    		 CC(C)C[CH](NC(=O)O[CH](C)C1CCC(F)(F)CC1)
    C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=
    O)=O; CC(C)CC(NC(=O)OC(C)C1CCC(F)(F)CC1)
    C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O; CC(C)
    C[C@H](NC(=O)O[C@@H](C)C1CCC(F)(F)CC1)C(
    =O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)[S](O
    )(=O)=O; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)
    S(=O)(=O)O)NC(=O)OC(C)C2CCC(CC2)(F)F; C[
    C@@H](C1CCC(CC1)(F)F)OC(=O)N[C@@H](CC(C)
    C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(O)S(=O)
    (=O)O    		 (1R,2S)-2-((S)-2-((((S)-1-(4,4-difluorocyclohexyl)ethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    43086
    YKN
    CHEMBL1923857
    ZINC000001862182    		 2 C13 H9 F2 N3 O S InChI=1S/C13H9F2N3OS/c1-8
    -6-7-16-12(17-8)20-13(14,
    15)11-18-9-4-2-3-5-10(9)1
    9-11/h2-7H,1H3;
    VJAIXDQDRKEAAZ-UHFFFAOYSA-N    		 Cc1ccnc(n1)SC(c2nc3ccccc3o2)(F)F; FC(F)(
    Sc1nc(ccn1)C)c2nc3ccccc3o2; Cc1ccnc(SC(F
    )(F)c2oc3ccccc3n2)n1    		 2-[DIFLUORO-[(4-METHYL-PYRIMIDINYL)-THIO]METHYL]-BENZOXAZOLE
    43087
    YKO    		 1 C23 H23 F N4 O5 InChI=1S/C23H23FN4O5/c1-1
    1(28-10-23(33-22(28)32)6-
    12(7-23)8-25)14-3-2-4-15-
    17(19(21(30)31)27-18(14)1
    5)13-5-16(24)20(29)26-9-1
    3/h2-5,9,11-12,27H,6-8,10
    ,25H2,1H3,(H,26,29)(H,30,
    31)/t11-,12-,23-/m0/s1;
    PWIXGVSRGNKFLQ-RSPIHXBNSA-N    		 CC(c1cccc2c1[nH]c(c2C3=CNC(=O)C(=C3)F)C(
    =O)O)N4CC5(CC(C5)CN)OC4=O; C[C@H](N1C[C@
    @]2(C[C@H](CN)C2)OC1=O)c3cccc4c3[nH]c(C(
    O)=O)c4C5=CNC(=O)C(=C5)F; C[C@@H](c1cccc
    2c1[nH]c(c2C3=CNC(=O)C(=C3)F)C(=O)O)N4CC
    5(CC(C5)CN)OC4=O; C[CH](N1C[C]2(C[CH](CN
    )C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4C5=CNC
    (=O)C(=C5)F    		 7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(5-fluoranyl-6-oxidanylidene-1~{H}-pyridin-3-yl)-1~{H}-indole-2-carboxylic acid
    43088
    YKP    		 2 C22 H37 F2 N3 O8 S InChI=1S/C22H37F2N3O8S/c1
    -12(2)10-16(27-21(31)35-1
    3(3)14-4-7-22(23,24)8-5-1
    4)19(29)26-17(20(30)36(32
    ,33)34)11-15-6-9-25-18(15
    )28/h12-17,20,30H,4-11H2,
    1-3H3,(H,25,28)(H,26,29)(
    H,27,31)(H,32,33,34)/t13-
    ,15-,16-,17-,20-/m0/s1;
    YRNJEPAFOLVHMN-ZZKADIETSA-N    		 CC(C)C[CH](NC(=O)O[CH](C)C1CCC(F)(F)CC1)
    C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=
    O)=O; CC(C)C[C@H](NC(=O)O[C@@H](C)C1CCC(
    F)(F)CC1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C
    @@H](O)[S](O)(=O)=O; CC(C)CC(NC(=O)OC(C)
    C1CCC(F)(F)CC1)C(=O)NC(CC1CCNC1=O)C(O)S(
    =O)(=O)O; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O
    )S(=O)(=O)O)NC(=O)OC(C)C2CCC(CC2)(F)F; C
    [C@@H](C1CCC(CC1)(F)F)OC(=O)N[C@@H](CC(C
    )C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(O)S(=O
    )(=O)O    		 (1S,2S)-2-((S)-2-((((S)-1-(4,4-difluorocyclohexyl)ethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    43089
    YKR
    ZINC000098209643    		 0 C13 H19 N O5 InChI=1S/C13H19NO5/c14-10
    -11(16)12(9(6-15)19-13(10
    )17)18-7-8-4-2-1-3-5-8/h1
    -5,9-13,15-17H,6-7,14H2/t
    9-,10-,11-,12-,13+/m1/s1;
    IFOCVXNXLGGVEE-VEGXAWMVSA-N    		 c1ccc(cc1)COC2C(OC(C(C2O)N)O)CO; c1ccc(c
    c1)CO[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O
    )N)O)CO; OC2C(OCc1ccccc1)C(OC(O)C2N)CO;
    N[CH]1[CH](O)O[CH](CO)[CH](OCc2ccccc2)[C
    H]1O; N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O
    Cc2ccccc2)[C@@H]1O    		 2-amino-4-O-benzyl-2-deoxy-alpha-D-glucopyranose;
    4-benzyl-alpha-D-glucosamine;
    2-amino-4-O-benzyl-2-deoxy-alpha-D-glucose;
    2-amino-4-O-benzyl-2-deoxy-D-glucose;
    2-amino-4-O-benzyl-2-deoxy-glucose
    43090
    YKS    		 2 C28 H41 F2 N3 O8 S InChI=1S/C28H41F2N3O8S/c1
    -17(2)14-21(25(35)32-22(2
    6(36)42(38,39)40)16-20-10
    -13-31-24(20)34)33-27(37)
    41-23(15-18-6-4-3-5-7-18)
    19-8-11-28(29,30)12-9-19/
    h3-7,17,19-23,26,36H,8-16
    H2,1-2H3,(H,31,34)(H,32,3
    5)(H,33,37)(H,38,39,40)/t
    20-,21-,22-,23-,26+/m0/s1;
    PDAAZWNVPCMYBL-NRAAZAKSSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)C(O)S(=O)(=O)O)NC(=O)O[C@@H](Cc2ccccc2
    )C3CCC(CC3)(F)F; CC(C)CC(NC(=O)OC(Cc1ccc
    cc1)C1CCC(F)(F)CC1)C(=O)NC(CC1CCNC1=O)C(
    O)S(=O)(=O)O; CC(C)C[C@H](NC(=O)O[C@@H](
    Cc1ccccc1)C2CCC(F)(F)CC2)C(=O)N[C@@H](C[
    C@@H]3CCNC3=O)[C@H](O)[S](O)(=O)=O; CC(C
    )C[CH](NC(=O)O[CH](Cc1ccccc1)C2CCC(F)(F)
    CC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](
    O)(=O)=O; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O
    )S(=O)(=O)O)NC(=O)OC(Cc2ccccc2)C3CCC(CC3
    )(F)F    		 (1R,2S)-2-((S)-2-((((S)-1-(4,4-difluorocyclohexyl)-2-phenylethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    43091
    YKT    		 1 C41 H54 Cl F N4 O7 S InChI=1S/C41H54ClFN4O7S/c
    1-27-6-11-37(43)41(51-3,2
    5-45-14-15-46-16-18-52-23
    -33(46)22-45)38-31(12-17-
    53-38)21-47-24-40(13-4-5-
    29-19-32(42)8-9-34(29)40)
    26-54-36-10-7-30(20-35(36
    )47)39(48)44-55(49,50)28(
    27)2/h7-11,19-20,27-28,31
    ,33,38H,4-6,12-18,21-26H2
    ,1-3H3,(H,44,48)/b37-11-/
    t27-,28+,31-,33-,38+,40-,
    41-/m0/s1;
    QEOQESSJCWPPFN-LTZCYWJISA-N    		 CO[C]1(CN2CCN3CCOC[CH]3C2)[CH]4OCC[CH]4C
    N5C[C]6(CCCc7cc(Cl)ccc67)COc8ccc(cc58)C(
    =O)N[S](=O)(=O)[CH](C)[CH](C)CC=C1F; Clc
    1cc2CCCC3(CN4CC5CCOC5C(CN5CC6COCCN6CC5)(
    OC)C(F)=CCC(C)C(C)S(=O)(=O)NC(=O)c5cc4c(
    cc5)OC3)c2cc1; C[C@H]1C/C=C(/[C@]([C@H]2
    [C@@H](CCO2)CN3C[C@@]4(CCCc5c4ccc(c5)Cl)
    COc6c3cc(cc6)C(=O)NS(=O)(=O)[C@@H]1C)(CN
    7CCN8CCOC[C@@H]8C7)OC)\F; CO[C@]\1(CN2CC
    N3CCOC[C@@H]3C2)[C@@H]4OCC[C@H]4CN5C[C@@
    ]6(CCCc7cc(Cl)ccc67)COc8ccc(cc58)C(=O)N[
    S](=O)(=O)[C@H](C)[C@@H](C)C/C=C\1F; CC1
    CC=C(C(C2C(CCO2)CN3CC4(CCCc5c4ccc(c5)Cl)
    COc6c3cc(cc6)C(=O)NS(=O)(=O)C1C)(CN7CCN8
    CCOCC8C7)OC)F    		 (1'S,3aS,5R,16R,17S,19Z,21R,21aR)-6'-chloro-20-fluoro-21-{[(5S,9aS)-hexahydropyrazino[2,1-c][1,4]oxazin-8(1H)-yl]methyl}-21-methoxy-16,17-dimethyl-2,3,3',3a,4',16,17,18,21,21a-decahydro-2'H,6H,8H-15lambda~6~-spiro[10,12-(ethanediylidene)-15lambda~6~-furo[3,2-i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-7,1'-naphthalene]-13,15,15(4H,14H)-trione
    43092
    YKU
    CHEMBL190270
    ZINC000003986698    		 3 C23 H16 N4 O InChI=1S/C23H16N4O/c24-16
    -17-8-7-11-19(14-17)23(28
    )25-22-15-21(18-9-3-1-4-1
    0-18)26-27(22)20-12-5-2-6
    -13-20/h1-15H,(H,25,28);
    BKUIZWILNWHFHD-UHFFFAOYSA-N    		 N#Cc1cccc(c1)C(=O)Nc1cc(nn1c1ccccc1)c1cc
    ccc1; O=C(Nc1cc(nn1c2ccccc2)c3ccccc3)c4c
    ccc(c4)C#N; c1ccc(cc1)c2cc(n(n2)c3ccccc3
    )NC(=O)c4cccc(c4)C#N    		 3-cyano-N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide
    43093
    YKV    		 2 C28 H41 F2 N3 O8 S InChI=1S/C28H41F2N3O8S/c1
    -17(2)14-21(25(35)32-22(2
    6(36)42(38,39)40)16-20-10
    -13-31-24(20)34)33-27(37)
    41-23(15-18-6-4-3-5-7-18)
    19-8-11-28(29,30)12-9-19/
    h3-7,17,19-23,26,36H,8-16
    H2,1-2H3,(H,31,34)(H,32,3
    5)(H,33,37)(H,38,39,40)/t
    20-,21-,22-,23-,26-/m0/s1;
    PDAAZWNVPCMYBL-KQWWLPFYSA-N    		 CC(C)C[C@H](NC(=O)O[C@@H](Cc1ccccc1)C2CC
    C(F)(F)CC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)
    [C@@H](O)[S](O)(=O)=O; CC(C)C[C@@H](C(=O
    )N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O)
    NC(=O)O[C@@H](Cc2ccccc2)C3CCC(CC3)(F)F;
    CC(C)CC(NC(=O)OC(Cc1ccccc1)C1CCC(F)(F)CC
    1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O; CC(
    C)C[CH](NC(=O)O[CH](Cc1ccccc1)C2CCC(F)(F
    )CC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S]
    (O)(=O)=O; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(
    O)S(=O)(=O)O)NC(=O)OC(Cc2ccccc2)C3CCC(CC
    3)(F)F    		 (1S,2S)-2-((S)-2-((((S)-1-(4,4-difluorocyclohexyl)-2-phenylethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    43094
    YKX    		 1 C38 H45 Cl F N5 O7 S InChI=1S/C38H45ClFN5O7S/c
    1-23-7-11-30(40)34(49-3)3
    3-26(13-15-51-33)18-45-21
    -38(14-5-6-24-16-27(39)9-
    10-29(24)38)22-52-32-12-8
    -25(17-31(32)45)35(46)42-
    53(48,20-23)43-36(47)28-1
    9-44(2)41-37(28)50-4/h8-1
    2,16-17,19,23,26,33-34H,5
    -7,13-15,18,20-22H2,1-4H3
    ,(H,42,43,46,47,48)/b30-1
    1-/t23-,26-,33+,34-,38-,5
    3-/m0/s1;
    VFFBTCWSTVFCJE-ORYOOTSUSA-N    		 CO[C@@H]\1[C@@H]2OCC[C@H]2CN3C[C@@]4(CCC
    c5cc(Cl)ccc45)COc6ccc(cc36)C(=O)N=[S@@](
    =O)(C[C@@H](C)C/C=C\1F)NC(=O)c7cn(C)nc7O
    C; CC1CC=C(C(C2C(CCO2)CN3CC4(CCCc5c4ccc(
    c5)Cl)COc6c3cc(cc6)C(=O)N=S(=O)(C1)NC(=O
    )c7cn(nc7OC)C)OC)F; C[C@H]1C/C=C(/[C@@H]
    ([C@H]2[C@@H](CCO2)CN3C[C@@]4(CCCc5c4ccc
    (c5)Cl)COc6c3cc(cc6)C(=O)N=S(=O)(C1)NC(=
    O)c7cn(nc7OC)C)OC)\F; CO[CH]1[CH]2OCC[CH
    ]2CN3C[C]4(CCCc5cc(Cl)ccc45)COc6ccc(cc36
    )C(=O)N=[S](=O)(C[CH](C)CC=C1F)NC(=O)c7c
    n(C)nc7OC; Cn1cc(c(OC)n1)C(=O)NS1(=O)=NC
    (=O)c2cc3N(CC4(CCCc5cc(Cl)ccc54)COc3cc2)
    CC2CCOC2C(OC)C(F)=CCC(C)C1    		 N-[(1'S,3aS,5R,15S,17S,19Z,21R,21aR)-6'-chloro-20-fluoro-21-methoxy-17-methyl-13,15-dioxo-2,3,3',3a,4,4',13,16,17,18,21,21a-dodecahydro-2'H,6H,8H-15lambda~6~-spiro[10,12-(ethanediylidene)-15lambda~6~-furo[3,2-i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-7,1'-naphthalen]-15-yl]-3-methoxy-1-methyl-1H-pyrazole-4-carboxamide
    43095
    YKY    		 2 C21 H28 F N3 O8 S InChI=1S/C21H28FN3O8S/c1-
    12(2)9-16(25-21(29)33-11-
    14-5-3-4-6-15(14)22)19(27
    )24-17(20(28)34(30,31)32)
    10-13-7-8-23-18(13)26/h3-
    6,8,12-13,16-17,20,28H,7,
    9-11H2,1-2H3,(H,24,27)(H,
    25,29)(H,30,31,32)/t13-,1
    6-,17-,20+/m0/s1;
    VAWJCTITNJHIPN-VZYKRBATSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CC=NC1
    =O)C(O)S(=O)(=O)O)NC(=O)OCc2ccccc2F; CC(
    C)CC(C(=O)NC(CC1CC=NC1=O)C(O)S(=O)(=O)O)
    NC(=O)OCc2ccccc2F; CC(C)C[CH](NC(=O)OCc1
    ccccc1F)C(=O)N[CH](C[CH]2CC=NC2=O)[CH](O
    )[S](O)(=O)=O; CC(C)C[C@H](NC(=O)OCc1ccc
    cc1F)C(=O)N[C@@H](C[C@@H]2CC=NC2=O)[C@H]
    (O)[S](O)(=O)=O; O=C1N=CCC1CC(NC(=O)C(CC
    (C)C)NC(=O)OCc1ccccc1F)C(O)S(=O)(=O)O    		 (1R,2S)-2-((S)-2-((((2-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid
    43096
    YKZ    		 1 C23 H24 N4 O5 InChI=1S/C23H24N4O5/c1-12
    (27-11-23(32-22(27)31)6-1
    3(7-23)8-24)16-3-2-4-17-1
    8(14-5-15(28)10-25-9-14)2
    0(21(29)30)26-19(16)17/h2
    -5,9-10,12-13,26,28H,6-8,
    11,24H2,1H3,(H,29,30)/t12
    -,13-,23-/m0/s1;
    SVHSJMJSXMTRQF-XCMOZONUSA-N    		 CC(c1cccc2c1[nH]c(c2c3cc(cnc3)O)C(=O)O)N
    4CC5(CC(C5)CN)OC4=O; C[C@H](N1C[C@@]2(C[
    C@H](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c
    4c5cncc(O)c5; C[C@@H](c1cccc2c1[nH]c(c2c
    3cc(cnc3)O)C(=O)O)N4CC5(CC(C5)CN)OC4=O;
    C[CH](N1C[C]2(C[CH](CN)C2)OC1=O)c3cccc4c
    3[nH]c(C(O)=O)c4c5cncc(O)c5    		 7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(5-oxidanylpyridin-3-yl)-1~{H}-indole-2-carboxylic acid
    43097
    YL2
    CHEMBL3087937
    ZINC000098209644    		 1 C16 H17 N3 O6 P2 S InChI=1S/C16H17N3O6P2S/c2
    0-26(21,22)16(27(23,24)25
    )19-14-12-7-13(28-15(12)1
    8-8-17-14)11-5-3-10(4-6-1
    1)9-1-2-9/h3-9,16H,1-2H2,
    (H,17,18,19)(H2,20,21,22)
    (H2,23,24,25);
    VIGDNIIDHDWALF-UHFFFAOYSA-N    		 O=P(O)(O)C(Nc1ncnc2sc(cc12)c3ccc(cc3)C4C
    C4)P(=O)(O)O; O[P](O)(=O)C(Nc1ncnc2sc(cc
    12)c3ccc(cc3)C4CC4)[P](O)(O)=O; c1cc(ccc
    1c2cc3c(ncnc3s2)NC(P(=O)(O)O)P(=O)(O)O)C
    4CC4    		 ({[6-(4-cyclopropylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methanediyl)bis(phosphonic acid)
    43098
    YL3
    CHEMBL3299047
    ZINC000098209645    		 1 C14 H14 N3 O3 P S InChI=1S/C14H14N3O3PS/c1-
    9-2-4-10(5-3-9)12-6-11-13
    (17-8-21(18,19)20)15-7-16
    -14(11)22-12/h2-7H,8H2,1H
    3,(H,15,16,17)(H2,18,19,2
    0);
    XFTKJMGEXNVSAO-UHFFFAOYSA-N    		 Cc1ccc(cc1)c2sc3ncnc(NC[P](O)(O)=O)c3c2;
    Cc1ccc(cc1)c2cc3c(ncnc3s2)NCP(=O)(O)O;
    O=P(O)(O)CNc1ncnc2sc(cc12)c3ccc(cc3)C    		 ({[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methyl)phosphonic acid
    43099
    YL4    		 1 C22 H20 N3 O4 P S InChI=1S/C22H20N3O4PS/c1-
    13-2-4-14(5-3-13)19-11-17
    -20(23-12-24-22(17)31-19)
    25-21(30(26,27)28)16-6-7-
    18-15(10-16)8-9-29-18/h2-
    7,10-12,21H,8-9H2,1H3,(H,
    23,24,25)(H2,26,27,28)/t2
    1-/m1/s1;
    ORNKDTLGUAHCGN-OAQYLSRUSA-N    		 Cc1ccc(cc1)c2cc3c(ncnc3s2)N[C@@H](c4ccc5
    c(c4)CCO5)P(=O)(O)O; Cc1ccc(cc1)c2sc3ncn
    c(N[CH](c4ccc5OCCc5c4)[P](O)(O)=O)c3c2;
    Cc1ccc(cc1)c2sc3ncnc(N[C@@H](c4ccc5OCCc5
    c4)[P](O)(O)=O)c3c2; c1c(ccc2c1CCO2)C(Nc
    3ncnc4sc(cc34)c5ccc(cc5)C)P(O)(O)=O; Cc1
    ccc(cc1)c2cc3c(ncnc3s2)NC(c4ccc5c(c4)CCO
    5)P(=O)(O)O    		 [(R)-(2,3-dihydro-1-benzofuran-5-yl){[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methyl]phosphonic acid
    43100
    YL5
    CHEMBL4550499    		 3 C21 H19 F N3 O3 P S InChI=1S/C21H19FN3O3PS/c1
    -13-5-7-15(8-6-13)18-11-1
    7-20(23-12-24-21(17)30-18
    )25-19(29(26,27)28)10-14-
    3-2-4-16(22)9-14/h2-9,11-
    12,19H,10H2,1H3,(H,23,24,
    25)(H2,26,27,28)/t19-/m1/
    s1;
    ASWGUDOBPNZODI-LJQANCHMSA-N    		 Cc1ccc(cc1)c2sc3ncnc(N[C@@H](Cc4cccc(F)c
    4)[P](O)(O)=O)c3c2; c1c(cccc1F)CC(P(O)(=
    O)O)Nc2ncnc3c2cc(s3)c4ccc(cc4)C; Cc1ccc(
    cc1)c2sc3ncnc(N[CH](Cc4cccc(F)c4)[P](O)(
    O)=O)c3c2; Cc1ccc(cc1)c2cc3c(ncnc3s2)N[C
    @@H](Cc4cccc(c4)F)P(=O)(O)O; Cc1ccc(cc1)
    c2cc3c(ncnc3s2)NC(Cc4cccc(c4)F)P(=O)(O)O    		 [(1R)-2-(3-fluorophenyl)-1-{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}ethyl]phosphonic acid
    43101
    YL6
    CHEMBL4515661    		 3 C21 H18 Cl F N3 O3 P S InChI=1S/C21H18ClFN3O3PS/
    c1-12-5-6-14(9-17(12)22)1
    8-10-16-20(24-11-25-21(16
    )31-18)26-19(30(27,28)29)
    8-13-3-2-4-15(23)7-13/h2-
    7,9-11,19H,8H2,1H3,(H,24,
    25,26)(H2,27,28,29)/t19-/
    m1/s1;
    ZSPBSSJYWQDARC-LJQANCHMSA-N    		 Cc1ccc(cc1Cl)c2cc3c(ncnc3s2)NC(Cc4cccc(c
    4)F)P(=O)(O)O; Cc1ccc(cc1Cl)c2sc3ncnc(N[
    C@@H](Cc4cccc(F)c4)[P](O)(O)=O)c3c2; c1c
    (Cl)c(C)ccc1c2cc3c(ncnc3s2)NC(Cc4cc(F)cc
    c4)P(O)(=O)O; Cc1ccc(cc1Cl)c2cc3c(ncnc3s
    2)N[C@@H](Cc4cccc(c4)F)P(=O)(O)O; Cc1ccc
    (cc1Cl)c2sc3ncnc(N[CH](Cc4cccc(F)c4)[P](
    O)(O)=O)c3c2    		 [(1R)-1-{[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-(3-fluorophenyl)ethyl]phosphonic acid
    43102
    YL7    		 2 C21 H28 F N3 O8 S InChI=1S/C21H28FN3O8S/c1-
    12(2)9-16(25-21(29)33-11-
    14-5-3-4-6-15(14)22)19(27
    )24-17(20(28)34(30,31)32)
    10-13-7-8-23-18(13)26/h3-
    6,8,12-13,16-17,20,28H,7,
    9-11H2,1-2H3,(H,24,27)(H,
    25,29)(H,30,31,32)/t13-,1
    6-,17-,20-/m0/s1;
    VAWJCTITNJHIPN-FDRFZEDHSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CC=NC1
    =O)C(O)S(=O)(=O)O)NC(=O)OCc2ccccc2F; CC(
    C)C[C@H](NC(=O)OCc1ccccc1F)C(=O)N[C@@H](
    C[C@@H]2CC=NC2=O)[C@@H](O)[S](O)(=O)=O;
    CC(C)CC(C(=O)NC(CC1CC=NC1=O)C(O)S(=O)(=O
    )O)NC(=O)OCc2ccccc2F; CC(C)C[CH](NC(=O)O
    Cc1ccccc1F)C(=O)N[CH](C[CH]2CC=NC2=O)[CH
    ](O)[S](O)(=O)=O; O=C1N=CCC1CC(NC(=O)C(C
    C(C)C)NC(=O)OCc1ccccc1F)C(O)S(=O)(=O)O    		 (1S,2S)-2-((S)-2-((((2-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid
    43103
    YL8    		 2 C9 H4 F6 N4 InChI=1S/C9H4F6N4/c10-8(1
    1,12)5-1-4(7-16-18-19-17-
    7)2-6(3-5)9(13,14)15/h1-3
    H,(H,16,17,18,19);
    KKJFZIQEWZVVIV-UHFFFAOYSA-N    		 c1c(cc(cc1C(F)(F)F)C(F)(F)F)c2n[nH]nn2;
    FC(F)(F)c1cc(cc(c1)C(F)(F)F)c2n[nH]nn2;
    FC(F)(F)c1cc(cc(c1)c1n[NH]nn1)C(F)(F)F    		 5-[3,5-bis(trifluoromethyl)phenyl]-2H-tetrazole
    43104
    YL9    		 1 C24 H26 F N3 O6 S InChI=1S/C24H26FN3O6S/c1-
    13(28-11-16(8-9-26)34-24(
    28)31)17-4-3-5-18-20(22(2
    3(29)30)27-21(17)18)14-6-
    7-15(19(25)10-14)12-35(2,
    32)33/h3-7,10,13,16,27H,8
    -9,11-12,26H2,1-2H3,(H,29
    ,30)/t13-,16?/m0/s1;
    UIIWUALQRYLZNH-KNVGNIICSA-N    		 C[CH](N1C[CH](CCN)OC1=O)c2cccc3c2[nH]c(C
    (O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4; C[C@
    H](N1C[C@H](CCN)OC1=O)c2cccc3c2[nH]c(C(O
    )=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4; CC(c1c
    ccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C
    (=O)O)N4CC(OC4=O)CCN; C[C@@H](c1cccc2c1[
    nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)N
    4CC(OC4=O)CCN    		 7-[(1~{S})-1-[5-(2-azanylethyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
    43105
    YLA    		 1 C20 H28 N7 O10 P InChI=1S/C20H28N7O10P/c1-
    2-7-34-20(31)23-6-4-3-5-1
    1(21)19(30)37-38(32,33)35
    -8-12-14(28)15(29)18(36-1
    2)27-10-26-13-16(22)24-9-
    25-17(13)27/h1,9-12,14-15
    ,18,28-29H,3-8,21H2,(H,23
    ,31)(H,32,33)(H2,22,24,25
    )/p-1/t11-,12-,14-,15-,18
    -/m1/s1;
    BXXVGWFYYCXKTG-AJKMGBEJSA-M    		 N[CH](CCCCNC(=O)OCC#C)C(=O)O[P](O)(=O)OC
    [CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc2
    3; N[C@H](CCCCNC(=O)OCC#C)C(=O)O[P](O)(=
    O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3
    c(N)ncnc23; O=C(OCC#C)NCCCCC(N)C(=O)OP([
    O-])(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O;
    C#CCOC(=O)NCCCCC(C(=O)OP(=O)(O)OCC1C(C(
    C(O1)n2cnc3c2ncnc3N)O)O)N; C#CCOC(=O)NCC
    CC[C@H](C(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@
    H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N    		 (S)-2-amino-6-(((prop-2-yn-1-yloxy)carbonyl)amino)hexanoic (((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl phosphoric)anhydride
    43106
    YLB    		 1 C20 H32 N7 O9 P InChI=1S/C20H32N7O9P/c1-2
    -5-13(28)23-7-4-3-6-11(21
    )20(31)36-37(32,33)34-8-1
    2-15(29)16(30)19(35-12)27
    -10-26-14-17(22)24-9-25-1
    8(14)27/h9-12,15-16,19,29
    -30H,2-8,21H2,1H3,(H,23,2
    8)(H,32,33)(H2,22,24,25)/
    p-1/t11-,12-,15-,16-,19-/
    m1/s1;
    OAECZBFMQNITMX-JCQVVMGJSA-M    		 O=C(NCCCCC(N)C(=O)OP([O-])(=O)OCC3OC(n2c
    nc1c(ncnc12)N)C(O)C3O)CCC; CCCC(=O)NCCCC
    [C@@H](N)C(=O)O[P](O)(=O)OC[C@H]1O[C@H](
    [C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23; CCCC(
    =O)NCCCCC(C(=O)OP(=O)(O)OCC1C(C(C(O1)n2c
    nc3c2ncnc3N)O)O)N; CCCC(=O)NCCCC[CH](N)C
    (=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1
    O)n2cnc3c(N)ncnc23; CCCC(=O)NCCCC[C@H](C
    (=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H]
    (O1)n2cnc3c2ncnc3N)O)O)N    		 5'-O-({[(2R)-2-amino-6-(butanoylamino)hexanoyl]oxy}phosphinato)adenosine
    43107
    YLC    		 1 C20 H30 N7 O9 P InChI=1S/C20H30N7O9P/c1-2
    -5-13(28)23-7-4-3-6-11(21
    )20(31)36-37(32,33)34-8-1
    2-15(29)16(30)19(35-12)27
    -10-26-14-17(22)24-9-25-1
    8(14)27/h2,5,9-12,15-16,1
    9,29-30H,3-4,6-8,21H2,1H3
    ,(H,23,28)(H,32,33)(H2,22
    ,24,25)/p-1/b5-2+/t11-,12
    -,15-,16-,19-/m1/s1;
    ILVVVZQSKVIFML-XNGPLBMESA-M    		 CC=CC(=O)NCCCC[CH](N)C(=O)O[P](O)(=O)OC[
    CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
    ; CC=CC(=O)NCCCCC(C(=O)OP(=O)(O)OCC1C(C(
    C(O1)n2cnc3c2ncnc3N)O)O)N; C\C=C\C(=O)NC
    CCC[C@@H](N)C(=O)O[P](O)(=O)OC[C@H]1O[C@
    H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23; O=
    C(/C=C/C)NCCCCC(N)C(=O)OP([O-])(=O)OCC3O
    C(n2cnc1c(ncnc12)N)C(O)C3O; C/C=C/C(=O)N
    CCCC[C@H](C(=O)OP(=O)(O)OC[C@@H]1[C@H]([
    C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N    		 5'-O-[({(2R)-2-amino-6-[(2E)-but-2-enoylamino]hexanoyl}oxy)phosphinato]adenosine
    43108
    YLD
    ZINC000095594449    		 2 C21 H30 F N3 O8 S InChI=1S/C21H30FN3O8S/c1-
    12(2)8-16(25-21(29)33-11-
    13-4-3-5-15(22)9-13)19(27
    )24-17(20(28)34(30,31)32)
    10-14-6-7-23-18(14)26/h3-
    5,9,12,14,16-17,20,28H,6-
    8,10-11H2,1-2H3,(H,23,26)
    (H,24,27)(H,25,29)(H,30,3
    1,32)/t14-,16-,17-,20+/m0
    /s1;
    LNGFVEUFXDACOC-JWWIWJDOSA-N    		 CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)
    O)NC(=O)OCc2cccc(c2)F; CC(C)C[CH](NC(=O)
    OCc1cccc(F)c1)C(=O)N[CH](C[CH]2CCNC2=O)[
    CH](O)[S](O)(=O)=O; CC(C)C[C@H](NC(=O)OC
    c1cccc(F)c1)C(=O)N[C@@H](C[C@@H]2CCNC2=O
    )[C@H](O)[S](O)(=O)=O; CC(C)CC(NC(=O)OCc
    1cccc(F)c1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(
    =O)O; CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1
    CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCc2cccc(c2
    )F    		 (1R,2S)-2-((S)-2-((((3-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    43109
    YLF    		 1 C46 H59 Cl F N7 O8 S InChI=1S/C46H59ClFN7O8S/c
    1-30-7-12-40(48)46(60-4,2
    8-53-15-16-54-17-19-61-25
    -35(54)23-53)41-33(13-18-
    62-41)22-55-27-45(14-5-6-
    31-20-34(47)9-10-37(31)45
    )29-63-39-11-8-32(21-38(3
    9)55)42(56)50-64(58,26-30
    )51-43(57)36-24-52(2)49-4
    4(36)59-3/h8-12,20-21,24,
    30,33,35,41H,5-7,13-19,22
    -23,25-29H2,1-4H3,(H,50,5
    1,56,57,58)/b40-12-/t30-,
    33-,35-,41+,45-,46-,64-/m
    0/s1;
    ZIQIEGUTYXQCOR-UCVDBMATSA-N    		 Cn1cc(c(OC)n1)C(=O)NS1(=O)=NC(=O)c2cc3N(
    CC4(CCCc5cc(Cl)ccc54)COc3cc2)CC2CCOC2C(C
    N2CC3COCCN3CC2)(OC)C(F)=CCC(C)C1; C[C@H]
    1C/C=C(/[C@]([C@H]2[C@@H](CCO2)CN3C[C@@]
    4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)C(=O)N=S
    (=O)(C1)NC(=O)c7cn(nc7OC)C)(CN8CCN9CCOC[
    C@@H]9C8)OC)\F; COc1nn(C)cc1C(=O)N[S]2(=
    NC(=O)c3ccc4OC[C]5(CCCc6cc(Cl)ccc56)CN(C
    [CH]7CCO[CH]7[C](CN8CCN9CCOC[CH]9C8)(OC)
    C(=CC[CH](C)C2)F)c4c3)=O; COc1nn(C)cc1C(
    =O)N[S@]2(=NC(=O)c3ccc4OC[C@]5(CCCc6cc(C
    l)ccc56)CN(C[C@@H]7CCO[C@H]7[C@@](CN8CCN
    9CCOC[C@@H]9C8)(OC)\C(=C\C[C@H](C)C2)F)c
    4c3)=O; CC1CC=C(C(C2C(CCO2)CN3CC4(CCCc5c
    4ccc(c5)Cl)COc6c3cc(cc6)C(=O)N=S(=O)(C1)
    NC(=O)c7cn(nc7OC)C)(CN8CCN9CCOCC9C8)OC)F    		 N-[(1'S,3aS,5R,15S,17S,19Z,21R,21aR)-6'-chloro-20-fluoro-21-{[(5S,9aS)-hexahydropyrazino[2,1-c][1,4]oxazin-8(1H)-yl]methyl}-21-methoxy-17-methyl-13,15-dioxo-2,3,3',3a,4,4',13,16,17,18,21,21a-dodecahydro-2'H,6H,8H-15lambda~6~-spiro[10,12-(ethanediylidene)-15lambda~6~-furo[3,2-i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-7,1'-naphthalen]-15-yl]-3-methoxy-1-methyl-1H-pyrazole-4-carboxamide
    43110
    YLG
    ZINC000019624605    		 3 C10 H13 N InChI=1S/C10H13N/c1-8-10-
    5-3-2-4-9(10)6-7-11-8/h2-
    5,8,11H,6-7H2,1H3/t8-/m1/
    s1;
    QPILYVQSKNWRDD-MRVPVSSYSA-N    		 C[CH]1NCCc2ccccc12; C[C@H]1NCCc2ccccc12;
    CC1c2ccccc2CCN1; C[C@@H]1c2ccccc2CCN1    		 (1R)-1-methyl-1,2,3,4-tetrahydroisoquinoline
    43111
    YLH    		 2 C25 H28 F N3 O6 S InChI=1S/C25H28FN3O6S/c1-
    14(29-12-17(5-4-10-27)35-
    25(29)32)18-6-3-7-19-21(2
    3(24(30)31)28-22(18)19)15
    -8-9-16(20(26)11-15)13-36
    (2,33)34/h3,6-9,11,14,17,
    28H,4-5,10,12-13,27H2,1-2
    H3,(H,30,31)/t14-,17?/m0/
    s1;
    QAHBWVAOQZLFQE-MBIQTGHCSA-N    		 C[C@H](N1C[C@@H](CCCN)OC1=O)c2cccc3c2[nH
    ]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4;
    CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(
    =O)C)C(=O)O)N4CC(OC4=O)CCCN; C[C@@H](c1c
    ccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C
    (=O)O)N4CC(OC4=O)CCCN; C[CH](N1C[CH](CCC
    N)OC1=O)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[
    S](C)(=O)=O)c(F)c4    		 7-[(1~{S})-1-[5-(3-azanylpropyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
    43112
    YLI    		 20 C18 H17 Br N2 O2 S InChI=1S/C18H17BrN2O2S/c1
    9-12-6-4-11(5-7-12)18-15-
    3-1-2-14(15)16-10-13(24(2
    0,22)23)8-9-17(16)21-18/h
    1-2,4-10,14-15,18,21H,3H2
    ,(H2,20,22,23)/t14-,15+,1
    8+/m0/s1;
    YNCXHXYZTLIZTO-HDMKZQKVSA-N    		 c1cc(ccc1[C@@H]2[C@@H]3CC=C[C@@H]3c4cc(c
    cc4N2)S(=O)(=O)N)Br; N[S](=O)(=O)c1ccc2N
    [CH]([CH]3CC=C[CH]3c2c1)c4ccc(Br)cc4; c1
    cc(ccc1C2C3CC=CC3c4cc(ccc4N2)S(=O)(=O)N)
    Br; N[S](=O)(=O)c1ccc2N[C@@H]([C@@H]3CC=
    C[C@@H]3c2c1)c4ccc(Br)cc4; NS(=O)(=O)c1c
    cc2NC(C3CC=CC3c2c1)c1ccc(Br)cc1    		 (3aR,4S,9bS)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
    43113
    YLJ
    ZINC000095594447    		 2 C21 H30 F N3 O8 S InChI=1S/C21H30FN3O8S/c1-
    12(2)8-16(25-21(29)33-11-
    13-4-3-5-15(22)9-13)19(27
    )24-17(20(28)34(30,31)32)
    10-14-6-7-23-18(14)26/h3-
    5,9,12,14,16-17,20,28H,6-
    8,10-11H2,1-2H3,(H,23,26)
    (H,24,27)(H,25,29)(H,30,3
    1,32)/t14-,16-,17-,20-/m0
    /s1;
    LNGFVEUFXDACOC-VERUCKTNSA-N    		 CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)
    O)NC(=O)OCc2cccc(c2)F; CC(C)C[CH](NC(=O)
    OCc1cccc(F)c1)C(=O)N[CH](C[CH]2CCNC2=O)[
    CH](O)[S](O)(=O)=O; CC(C)C[C@H](NC(=O)OC
    c1cccc(F)c1)C(=O)N[C@@H](C[C@@H]2CCNC2=O
    )[C@@H](O)[S](O)(=O)=O; CC(C)CC(NC(=O)OC
    c1cccc(F)c1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)
    (=O)O; CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]
    1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCc2cccc(c
    2)F    		 (1S,2S)-2-((S)-2-((((3-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    43114
    YLK    		 1 C33 H40 Cl F N2 O6 S InChI=1S/C33H40ClFN2O6S/c
    1-20-6-10-27(35)31(41-3)3
    0-24(12-14-42-30)17-37-18
    -33(13-4-5-22-15-25(34)8-
    9-26(22)33)19-43-29-11-7-
    23(16-28(29)37)32(38)36-4
    4(39,40)21(20)2/h7-11,15-
    16,20-21,24,30-31H,4-6,12
    -14,17-19H2,1-3H3,(H,36,3
    8)/b27-10-/t20-,21+,24-,3
    0+,31-,33-/m0/s1;
    ILSUSGXGXIBNOR-FBRKDVJZSA-N    		 Clc1cc2CCCC3(CN4CC5CCOC5C(OC)C(F)=CCC(C)
    C(C)S(=O)(=O)NC(=O)c5cc4c(cc5)OC3)c2cc1;
    C[C@H]1C/C=C(/[C@@H]([C@H]2[C@@H](CCO2)
    CN3C[C@@]4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6
    )C(=O)NS(=O)(=O)[C@@H]1C)OC)\F; CC1CC=C(
    C(C2C(CCO2)CN3CC4(CCCc5c4ccc(c5)Cl)COc6c
    3cc(cc6)C(=O)NS(=O)(=O)C1C)OC)F; CO[C@@H
    ]/1[C@@H]2OCC[C@H]2CN3C[C@@]4(CCCc5cc(Cl
    )ccc45)COc6ccc(cc36)C(=O)N[S](=O)(=O)[C@
    H](C)[C@@H](C)C\C=C/1F; CO[CH]1[CH]2OCC[
    CH]2CN3C[C]4(CCCc5cc(Cl)ccc45)COc6ccc(cc
    36)C(=O)N[S](=O)(=O)[CH](C)[CH](C)CC=C1F    		 (1'S,3aS,5R,16R,17S,19Z,21R,21aR)-6'-chloro-20-fluoro-21-methoxy-16,17-dimethyl-2,3,3',3a,4',16,17,18,21,21a-decahydro-2'H,6H,8H-15lambda~6~-spiro[10,12-etheno-15lambda~6~-furo[3,2-i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-7,1'-naphthalene]-13,15,15(4H,14H)-trione
    43115
    YLL    		 9 C7 H14 O6 InChI=1S/C7H14O6/c8-1-2-3
    (9)5(11)7(13)6(12)4(2)10/
    h2-13H,1H2/t2-,3-,4-,5+,6
    +,7-/m1/s1;
    QFYQIWDMMSKNFF-NYLBLOMBSA-N    		 C(C1C(C(C(C(C1O)O)O)O)O)O; C(C1[C@H]([C@
    @H](C([C@H]([C@@H]1O)O)O)O)O)O; OC[CH]1[
    CH](O)[CH](O)[CH](O)[CH](O)[CH]1O; OC[C@
    @H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[
    C@@H]1O; OC1C(C(O)C(O)C(O)C1O)CO    		 (1R,2S,3S,4S,5R,6R)-6-(HYDROXYMETHYL)CYCLOHEXANE-1,2,3,4,5-PENTOL
    43116
    YLM
    ZINC000095594640    		 4 C21 H30 F N3 O8 S InChI=1S/C21H30FN3O8S/c1-
    12(2)9-16(25-21(29)33-11-
    13-3-5-15(22)6-4-13)19(27
    )24-17(20(28)34(30,31)32)
    10-14-7-8-23-18(14)26/h3-
    6,12,14,16-17,20,28H,7-11
    H2,1-2H3,(H,23,26)(H,24,2
    7)(H,25,29)(H,30,31,32)/t
    14-,16-,17-,20+/m0/s1;
    SXLHHGJXSMBQOQ-JWWIWJDOSA-N    		 CC(C)C[C@H](NC(=O)OCc1ccc(F)cc1)C(=O)N[C
    @@H](C[C@@H]2CCNC2=O)[C@H](O)[S](O)(=O)=
    O; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(
    =O)O)NC(=O)OCc2ccc(cc2)F; CC(C)C[C@@H](C
    (=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O
    )O)NC(=O)OCc2ccc(cc2)F; CC(C)CC(NC(=O)OC
    c1ccc(F)cc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)
    (=O)O; CC(C)C[CH](NC(=O)OCc1ccc(F)cc1)C(
    =O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)
    =O    		 (1R,2S)-2-((S)-2-((((4-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    43117
    YLN    		 2 C10 H10 B F6 N4 O2 InChI=1S/C10H10BF6N4O2/c1
    -20-7(3-5(18-20)9(12,13)1
    4)11(22,23)8-4-6(10(15,16
    )17)19-21(8)2/h3-4,22-23H
    ,1-2H3/q-1;
    XCHJAGXOPCFIKR-UHFFFAOYSA-N    		 Cn1nc(cc1[B-](O)(O)c2cc(nn2C)C(F)(F)F)C(
    F)(F)F; [B-](c1cc(nn1C)C(F)(F)F)(c2cc(nn
    2C)C(F)(F)F)(O)O    		 bis[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-bis(oxidanyl)boranuide
    43118
    YLO
    CHEMBL1738936
    ZINC000002058890    		 1 C24 H24 N2 O2 S InChI=1S/C24H24N2O2S/c1-1
    9-11-13-21(14-12-19)27-16
    -15-26-23-10-6-5-9-22(23)
    25-24(26)29-18-17-28-20-7
    -3-2-4-8-20/h2-14H,15-18H
    2,1H3;
    PNCBJXVNIRRHJP-UHFFFAOYSA-N    		 n2c1ccccc1n(c2SCCOc3ccccc3)CCOc4ccc(cc4)
    C; Cc1ccc(cc1)OCCn2c3ccccc3nc2SCCOc4cccc
    c4; Cc1ccc(OCCn2c(SCCOc3ccccc3)nc4ccccc2
    4)cc1    		 1-[2-(4-METHYLPHENOXY)ETHYL]-2-(2-PHENOXYETHYLSULFANYL)BENZIMIDAZOLE
    43119
    YLP    		 1 C19 H30 N7 O9 P InChI=1S/C19H30N7O9P/c1-2
    -12(27)22-6-4-3-5-10(20)1
    9(30)35-36(31,32)33-7-11-
    14(28)15(29)18(34-11)26-9
    -25-13-16(21)23-8-24-17(1
    3)26/h8-11,14-15,18,28-29
    H,2-7,20H2,1H3,(H,22,27)(
    H,31,32)(H2,21,23,24)/p-1
    /t10-,11+,14+,15+,18+/m0/
    s1;
    DOJLWXPRSAYJFD-MBRXSIFGSA-M    		 CCC(=O)NCCCC[C@H](N)C(=O)O[P](O)(=O)OC[C
    @H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc
    nc23; CCC(=O)NCCCC[C@@H](C(=O)OP(=O)(O)O
    C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2nc
    nc3N)O)O)N; CCC(=O)NCCCC[CH](N)C(=O)O[P]
    (O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3
    c(N)ncnc23; O=C(NCCCCC(N)C(=O)OP([O-])(=
    O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)CC; CC
    C(=O)NCCCCC(C(=O)OP(=O)(O)OCC1C(C(C(O1)n
    2cnc3c2ncnc3N)O)O)N    		 (S)-2-amino-6-propionamidohexanoic(((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl phosphoric) anhydride
    43120
    YLQ
    CHEMBL1738937
    ZINC000003877300    		 1 C19 H20 N2 O3 S InChI=1S/C19H20N2O3S/c1-1
    4-6-8-15(9-7-14)24-12-11-
    21-17-5-3-2-4-16(17)20-19
    (21)25-13-10-18(22)23/h2-
    9H,10-13H2,1H3,(H,22,23);
    KGCGDYADLNUQIH-UHFFFAOYSA-N    		 O=C(O)CCSc2nc1ccccc1n2CCOc3ccc(cc3)C; Cc
    1ccc(cc1)OCCn2c3ccccc3nc2SCCC(=O)O; Cc1c
    cc(OCCn2c(SCCC(O)=O)nc3ccccc23)cc1    		 3-[1-[2-(4-METHYLPHENOXY)ETHYL]BENZIMIDAZOL-2-YL]SULFANYLPROPANOIC ACID
    43121
    YLR    		 10 C22 H20 N2 O2 S InChI=1S/C22H20N2O2S/c23-
    27(25,26)15-11-12-21-20(1
    3-15)17-8-4-10-19(17)22(2
    4-21)18-9-3-6-14-5-1-2-7-
    16(14)18/h1-9,11-13,17,19
    ,22,24H,10H2,(H2,23,25,26
    )/t17-,19+,22+/m0/s1;
    SIZWDJIHABLBSP-LRXVAGHRSA-N    		 c1ccc2c(c1)cccc2[C@@H]3[C@@H]4CC=C[C@@H]
    4c5cc(ccc5N3)S(=O)(=O)N; N[S](=O)(=O)c1c
    cc2N[CH]([CH]3CC=C[CH]3c2c1)c4cccc5ccccc
    45; N[S](=O)(=O)c1ccc2N[C@@H]([C@@H]3CC=
    C[C@@H]3c2c1)c4cccc5ccccc45; NS(=O)(=O)c
    1ccc2NC(C3CC=CC3c2c1)c1cccc2ccccc21; c1c
    cc2c(c1)cccc2C3C4CC=CC4c5cc(ccc5N3)S(=O)
    (=O)N    		 (3aR,4S,9bS)-4-(naphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
    43122
    YLS
    ZINC000095594638    		 4 C21 H30 F N3 O8 S InChI=1S/C21H30FN3O8S/c1-
    12(2)9-16(25-21(29)33-11-
    13-3-5-15(22)6-4-13)19(27
    )24-17(20(28)34(30,31)32)
    10-14-7-8-23-18(14)26/h3-
    6,12,14,16-17,20,28H,7-11
    H2,1-2H3,(H,23,26)(H,24,2
    7)(H,25,29)(H,30,31,32)/t
    14-,16-,17-,20-/m0/s1;
    SXLHHGJXSMBQOQ-VERUCKTNSA-N    		 CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)
    O)NC(=O)OCc2ccc(cc2)F; CC(C)C[C@@H](C(=O
    )N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)S(=O)(
    =O)O)NC(=O)OCc2ccc(cc2)F; CC(C)CC(NC(=O)
    OCc1ccc(F)cc1)C(=O)NC(CC1CCNC1=O)C(O)S(=
    O)(=O)O; CC(C)C[CH](NC(=O)OCc1ccc(F)cc1)
    C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=
    O)=O; CC(C)C[C@H](NC(=O)OCc1ccc(F)cc1)C(
    =O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S](
    O)(=O)=O    		 (1S,2S)-2-((S)-2-((((4-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    43123
    YLT    		 1 C33 H41 Cl N2 O6 S InChI=1S/C33H41ClN2O6S/c1
    -21-6-4-8-30(40-3)31-25(1
    3-15-41-31)18-36-19-33(14
    -5-7-23-16-26(34)10-11-27
    (23)33)20-42-29-12-9-24(1
    7-28(29)36)32(37)35-43(38
    ,39)22(21)2/h4,8-12,16-17
    ,21-22,25,30-31H,5-7,13-1
    5,18-20H2,1-3H3,(H,35,37)
    /b8-4+/t21-,22+,25-,30-,3
    1+,33-/m0/s1;
    LLLAMCJZBPYZRV-WFEBTMLYSA-N    		 CC1CC=CC(C2C(CCO2)CN3CC4(CCCc5c4ccc(c5)C
    l)COc6c3cc(cc6)C(=O)NS(=O)(=O)C1C)OC; C[
    C@H]1C/C=C/[C@@H]([C@H]2[C@@H](CCO2)CN3C
    [C@@]4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)C(=
    O)NS(=O)(=O)[C@@H]1C)OC; CO[C@H]1/C=C/C[
    C@H](C)[C@@H](C)[S](=O)(=O)NC(=O)c2ccc3O
    C[C@]4(CCCc5cc(Cl)ccc45)CN(C[C@@H]6CCO[C
    @@H]16)c3c2; Clc1cc2CCCC3(CN4CC5CCOC5C(O
    C)C=CCC(C)C(C)S(=O)(=O)NC(=O)c5cc4c(cc5)
    OC3)c2cc1; CO[CH]1C=CC[CH](C)[CH](C)[S](
    =O)(=O)NC(=O)c2ccc3OC[C]4(CCCc5cc(Cl)ccc
    45)CN(C[CH]6CCO[CH]16)c3c2    		 (1'S,3aS,5R,16R,17S,19E,21S,21aR)-6'-chloro-21-methoxy-16,17-dimethyl-2,3,3',3a,4',16,17,18,21,21a-decahydro-2'H,6H,8H-15lambda~6~-spiro[10,12-etheno-15lambda~6~-furo[3,2-i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-7,1'-naphthalene]-13,15,15(4H,14H)-trione
    43124
    YLV    		 2 C21 H24 F5 N3 O8 S InChI=1S/C21H24F5N3O8S/c1
    -8(2)5-11(29-21(33)37-7-1
    0-13(22)15(24)17(26)16(25
    )14(10)23)19(31)28-12(20(
    32)38(34,35)36)6-9-3-4-27
    -18(9)30/h3-4,8-9,11-12,2
    0,32H,5-7H2,1-2H3,(H,27,3
    0)(H,28,31)(H,29,33)(H,34
    ,35,36)/t9-,11-,12-,20+/m
    0/s1;
    VNVWDEQECYLCMA-AYUSFXAWSA-N    		 CC(C)CC(C(=O)NC(CC1C=CNC1=O)C(O)S(=O)(=O
    )O)NC(=O)OCc2c(c(c(c(c2F)F)F)F)F; CC(C)C
    [C@@H](C(=O)N[C@@H](C[C@@H]1C=CNC1=O)C(O
    )S(=O)(=O)O)NC(=O)OCc2c(c(c(c(c2F)F)F)F)
    F; CC(C)C[CH](NC(=O)OCc1c(F)c(F)c(F)c(F)
    c1F)C(=O)N[CH](C[CH]2C=CNC2=O)[CH](O)[S]
    (O)(=O)=O; CC(C)C[C@H](NC(=O)OCc1c(F)c(F
    )c(F)c(F)c1F)C(=O)N[C@@H](C[C@@H]2C=CNC2
    =O)[C@H](O)[S](O)(=O)=O; O=C1NC=CC1CC(NC
    (=O)C(CC(C)C)NC(=O)OCc1c(F)c(F)c(F)c(F)c
    1F)C(O)S(=O)(=O)O    		 (1R,2S)-1-hydroxy-2-((S)-4-methyl-2-((((perfluorophenyl)methoxy)carbonyl)amino)pentanamido)-3-((R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl)propane-1-sulfonic acid
    43125
    YLX    		 1 C21 H31 N5 O2 InChI=1S/C21H31N5O2/c27-1
    8-16-21(6-1-2-7-21)17-19(
    28)26(18)11-4-3-10-24-12-
    14-25(15-13-24)20-22-8-5-
    9-23-20/h5,8-9H,1-4,6-7,1
    0-17H2;
    QWCRAEMEVRGPNT-UHFFFAOYSA-N    		 O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)c1nc
    ccn1; c1cnc(nc1)N2CCN(CC2)CCCCN3C(=O)CC4
    (CCCC4)CC3=O; O=C1CC2(CCCC2)CC(=O)N1CCCC
    N3CCN(CC3)c4ncccn4    		 Buspirone;
    Buspirone
    43126
    YLY
    ZINC000016052422    		 2 C22 H35 N8 O9 P InChI=1S/C22H35N8O9P/c1-1
    1-5-7-25-14(11)20(33)26-6
    -3-2-4-12(23)22(34)39-40(
    35,36)37-8-13-16(31)17(32
    )21(38-13)30-10-29-15-18(
    24)27-9-28-19(15)30/h9-14
    ,16-17,21,25,31-32H,2-8,2
    3H2,1H3,(H,26,33)(H,35,36
    )(H2,24,27,28)/t11-,12-,1
    3+,14+,16+,17-,21-/m1/s1;
    MLNCIGVKMPQTPJ-CWEHIGOWSA-N    		 O=C(NCCCCC(N)C(=O)OP(=O)(O)OCC3OC(n2cnc1
    c(ncnc12)N)C(O)C3O)C4NCCC4C; CC1CCNC1C(=
    O)NCCCCC(C(=O)OP(=O)(O)OCC2C(C(C(O2)n3cn
    c4c3ncnc4N)O)O)N; C[C@@H]1CCN[C@@H]1C(=O
    )NCCCC[C@H](C(=O)O[P@](=O)(O)OC[C@H]2[C@
    @H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)N
    ; C[C@@H]1CCN[C@@H]1C(=O)NCCCC[C@@H](N)C
    (=O)O[P@@](O)(=O)OC[C@@H]2O[C@H]([C@H](O
    )[C@H]2O)n3cnc4c(N)ncnc34; C[CH]1CCN[CH]
    1C(=O)NCCCC[CH](N)C(=O)O[P](O)(=O)OC[CH]
    2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34    		 (2R)-2-AMINO-6-({[(2S,3R)-3-METHYLPYRROLIDIN-2-YL]CARBONYL}AMINO)HEXANOYL [(2S,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL HYDROGEN (R)-PHOSPHATE
    43127
    YLZ    		 2 C8 H12 B F3 N2 O4 InChI=1S/C8H12BF3N2O4/c1-
    14-7(2-6(13-14)8(10,11)12
    )9(17)18-4-5(16)3-15/h2,5
    ,15-17H,3-4H2,1H3;
    YSSTVIJJFZPQNG-UHFFFAOYSA-N    		 B(c1cc(nn1C)C(F)(F)F)(O)OCC(CO)O; Cn1nc(
    cc1B(O)OC[CH](O)CO)C(F)(F)F; Cn1nc(cc1B(
    O)OC[C@H](O)CO)C(F)(F)F; B(c1cc(nn1C)C(F
    )(F)F)(O)OC[C@@H](CO)O    		 [(2~{R})-2,3-bis(oxidanyl)propoxy]-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]borinic acid
    43128
    YM1    		 2 C21 H24 F5 N3 O8 S InChI=1S/C21H24F5N3O8S/c1
    -8(2)5-11(29-21(33)37-7-1
    0-13(22)15(24)17(26)16(25
    )14(10)23)19(31)28-12(20(
    32)38(34,35)36)6-9-3-4-27
    -18(9)30/h3-4,8-9,11-12,2
    0,32H,5-7H2,1-2H3,(H,27,3
    0)(H,28,31)(H,29,33)(H,34
    ,35,36)/t9-,11-,12-,20-/m
    0/s1;
    VNVWDEQECYLCMA-JJDHJZHUSA-N    		 CC(C)CC(C(=O)NC(CC1C=CNC1=O)C(O)S(=O)(=O
    )O)NC(=O)OCc2c(c(c(c(c2F)F)F)F)F; CC(C)C
    [C@H](NC(=O)OCc1c(F)c(F)c(F)c(F)c1F)C(=O
    )N[C@@H](C[C@@H]2C=CNC2=O)[C@@H](O)[S](O
    )(=O)=O; CC(C)C[C@@H](C(=O)N[C@@H](C[C@@
    H]1C=CNC1=O)C(O)S(=O)(=O)O)NC(=O)OCc2c(c
    (c(c(c2F)F)F)F)F; CC(C)C[CH](NC(=O)OCc1c
    (F)c(F)c(F)c(F)c1F)C(=O)N[CH](C[CH]2C=CN
    C2=O)[CH](O)[S](O)(=O)=O; O=C1NC=CC1CC(N
    C(=O)C(CC(C)C)NC(=O)OCc1c(F)c(F)c(F)c(F)
    c1F)C(O)S(=O)(=O)O    		 (1S,2S)-1-hydroxy-2-((S)-4-methyl-2-((((perfluorophenyl)methoxy)carbonyl)amino)pentanamido)-3-((R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl)propane-1-sulfonic acid
    43129
    YM2
    ZINC000035968648    		 3 C23 H30 N4 O3 InChI=1S/C23H30N4O3/c1-3-
    30-25-18-20-4-6-22(7-5-20
    )29-17-11-19(2)10-14-26-1
    5-16-27(23(26)28)21-8-12-
    24-13-9-21/h4-9,12-13,18-
    19H,3,10-11,14-17H2,1-2H3
    /b25-18+/t19-/m0/s1;
    IRYPPICIQPYQGY-YSRPOPIVSA-N    		 CCON=Cc1ccc(cc1)OCCC(C)CCN2CCN(C2=O)c3cc
    ncc3; CCO/N=C/c1ccc(cc1)OCC[C@@H](C)CCN2
    CCN(C2=O)c3ccncc3; CCO\N=C\c1ccc(OCC[C@@
    H](C)CCN2CCN(C2=O)c3ccncc3)cc1; CCON=Cc1
    ccc(OCC[CH](C)CCN2CCN(C2=O)c3ccncc3)cc1;
    O=C2N(c1ccncc1)CCN2CCC(CCOc3ccc(\C=N\OC
    C)cc3)C    		 1-[(3S)-5-[4-[(E)-ETHOXYIMINOMETHYL]PHENOXY]-3-METHYL-PENTYL]-3-PYRIDIN-4-YL-IMIDAZOLIDIN-2-ONE
    43130
    YM3
    ZINC000043079548    		 1 C14 H19 N5 O3 InChI=1S/C14H19N5O3/c1-2-
    21-14(20)11-6-16-13-10(7-
    17-18-13)12(11)19-3-4-22-
    9(5-15)8-19/h6-7,9H,2-5,8
    ,15H2,1H3,(H,16,17,18)/t9
    -/m0/s1;
    RCMLOOJGYJFCJA-VIFPVBQESA-N    		 CCOC(=O)c1cnc2c(c1N3CCOC(C3)CN)cn[nH]2;
    CCOC(=O)c1cnc2c(c1N3CCO[C@H](C3)CN)cn[nH
    ]2; CCOC(=O)c1cnc2[nH]ncc2c1N3CCO[C@@H](
    CN)C3; O=C(OCC)c1c(c2cnnc2nc1)N3CC(OCC3)
    CN; CCOC(=O)c1cnc2[nH]ncc2c1N3CCO[CH](CN
    )C3    		 ETHYL 4-(2-(AMINOMETHYL)MORPHOLINO)-1H-PYRAZOLO[3,4-B]PYRIDINE-5-CARBOXYLATE
    43131
    YM4
    CHEMBL1236904
    ZINC000058661275    		 1 C26 H31 Br N8 O InChI=1S/C26H31BrN8O/c1-1
    8-15-20(31-36-18)17-33-9-
    13-35(14-10-33)24-22(27)1
    6-28-26-23(24)29-25(30-26
    )19-3-5-21(6-4-19)34-11-7
    -32(2)8-12-34/h3-6,15-16H
    ,7-14,17H2,1-2H3,(H,28,29
    ,30);
    GFLQCBTXTRCREJ-UHFFFAOYSA-N    		 Brc4cnc3nc(c2ccc(N1CCN(C)CC1)cc2)nc3c4N6
    CCN(Cc5noc(c5)C)CC6; Cc1cc(no1)CN2CCN(CC
    2)c3c(cnc4c3[nH]c(n4)c5ccc(cc5)N6CCN(CC6
    )C)Br; CN1CCN(CC1)c2ccc(cc2)c3[nH]c4c(nc
    c(Br)c4N5CCN(CC5)Cc6cc(C)on6)n3    		 6-BROMO-7-{4-[(5-METHYLISOXAZOL-3-YL)METHYL]PIPERAZIN-1-YL}-2-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-IMIDAZO[4,5-B]PYRIDINE
    43132
    YM5
    ZINC000082155053    		 1 C18 H21 N5 O2 InChI=1S/C18H21N5O2/c19-7
    -14-9-23(4-5-25-14)18-16-
    15(8-20-17(16)21-11-22-18
    )13-3-1-2-12(6-13)10-24/h
    1-3,6,8,11,14,24H,4-5,7,9
    -10,19H2,(H,20,21,22)/t14
    -/m0/s1;
    XYTDDDZEIXYDNO-AWEZNQCLSA-N    		 c1cc(cc(c1)c2c[nH]c3c2c(ncn3)N4CCOC(C4)C
    N)CO; c1cc(cc(c1)c2c[nH]c3c2c(ncn3)N4CCO
    [C@H](C4)CN)CO; NC[CH]1CN(CCO1)c2ncnc3[n
    H]cc(c4cccc(CO)c4)c23; n1cnc4c(c1N2CC(OC
    C2)CN)c(c3cccc(c3)CO)cn4; NC[C@H]1CN(CCO
    1)c2ncnc3[nH]cc(c4cccc(CO)c4)c23    		 (3-{4-[(2S)-2-(AMINOMETHYL)MORPHOLIN-4-YL]-7H-PYRROLO[2,3-D]PYRIMIDIN-5-YL}PHENYL)METHANOL
    43133
    YM6
    ZINC000059127606    		 1 C14 H16 N6 O InChI=1S/C14H16N6O/c15-5-
    9-7-20(3-4-21-9)14-12-10-
    1-2-16-6-11(10)19-13(12)1
    7-8-18-14/h1-2,6,8-9H,3-5
    ,7,15H2,(H,17,18,19)/t9-/
    m1/s1;
    ZOMFTMSIQWYIQV-SECBINFHSA-N    		 NC[C@@H]1CN(CCO1)c2ncnc3[nH]c4cnccc4c23;
    c1cncc2c1c3c([nH]2)ncnc3N4CCO[C@@H](C4)
    CN; NC[CH]1CN(CCO1)c2ncnc3[nH]c4cnccc4c2
    3; c1cncc2c1c3c([nH]2)ncnc3N4CCOC(C4)CN    		 1-[(2R)-4-(9H-pyrido[4',3':4,5]pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]methanamine
    43134
    YM7
    CHEMBL1928689
    ZINC000082153556    		 2 C15 H18 N8 InChI=1S/C15H18N8/c16-6-1
    2-8-20-15(9-18-12)23-14-5
    -13(21-10-22-14)19-7-11-1
    -3-17-4-2-11/h5,8-11,17H,
    1-4,7H2,(H2,19,20,21,22,2
    3);
    LNWARQATROLGJR-UHFFFAOYSA-N    		 N#Cc1ncc(nc1)Nc3ncnc(NCC2CCNCC2)c3; c1c(
    ncnc1Nc2cnc(cn2)C#N)NCC3CCNCC3; N#Cc1cnc
    (Nc2cc(NCC3CCNCC3)ncn2)cn1    		 5-({6-[(piperidin-4-ylmethyl)amino]pyrimidin-4-yl}amino)pyrazine-2-carbonitrile
    43135
    YM8
    CHEMBL1928705
    ZINC000068207132    		 1 C19 H19 Cl N6 O InChI=1S/C19H19ClN6O/c1-1
    2(11-26(2)3)27-19-16(8-21
    )22-10-18(25-19)24-17-7-1
    3-5-4-6-15(20)14(13)9-23-
    17/h4-7,9-10,12H,11H2,1-3
    H3,(H,23,24,25)/t12-/m1/s
    1;
    SRBJWIBAMIKCMV-GFCCVEGCSA-N    		 C[CH](CN(C)C)Oc1nc(Nc2cc3cccc(Cl)c3cn2)c
    nc1C#N; C[C@H](CN(C)C)Oc1c(ncc(n1)Nc2cc3
    cccc(c3cn2)Cl)C#N; Clc2cccc1cc(ncc12)Nc3
    nc(OC(CN(C)C)C)c(nc3)C#N; CC(CN(C)C)Oc1c
    (ncc(n1)Nc2cc3cccc(c3cn2)Cl)C#N; C[C@H](
    CN(C)C)Oc1nc(Nc2cc3cccc(Cl)c3cn2)cnc1C#N    		 (R)-5-(8-CHLOROISOQUINOLIN-3-YLAMINO)-3-(1-(DIMETHYLAMINO)PROPAN-2-YLOXY)PYRAZINE-2-CARBONITRILE
    43136
    YM9    		 3 C15 H10 Cl F N2 O2 InChI=1S/C15H10ClFN2O2/c1
    -7-2-11(16)9(5-12(7)17)8-
    3-10(15(20)21)14-13(4-8)1
    8-6-19-14/h2-6H,1H3,(H,18
    ,19)(H,20,21);
    DYYWPYAEACAPSR-UHFFFAOYSA-N    		 Cc1cc(Cl)c(cc1F)c2cc3nc[nH]c3c(c2)C(O)=O
    ; Cc1cc(c(cc1F)c2cc(c3c(c2)nc[nH]3)C(=O)
    O)Cl; Fc1cc(c2cc3nc[NH]c3c(c2)C(=O)O)c(C
    l)cc1C    		 (5M)-5-(2-chloro-5-fluoro-4-methylphenyl)-1H-benzimidazole-7-carboxylic acid
    43137
    YMA
    DB04229
    ZINC000022921413    		 1 C18 H33 N5 O8 S2 InChI=1S/C18H33N5O8S2/c24
    -14(19-1-7-32)9-22(12-17(
    28)29)5-3-21(11-16(26)27)
    4-6-23(13-18(30)31)10-15(
    25)20-2-8-33/h32-33H,1-13
    H2,(H,19,24)(H,20,25)(H,2
    6,27)(H,28,29)(H,30,31);
    MRDWXQKAAKNXSP-UHFFFAOYSA-N    		 O=C(NCCS)CN(CCN(CC(=O)O)CCN(CC(=O)NCCS)C
    C(=O)O)CC(=O)O; C(CS)NC(=O)CN(CCN(CCN(CC
    (=O)NCCS)CC(=O)O)CC(=O)O)CC(=O)O; OC(=O)
    CN(CCN(CC(O)=O)CC(=O)NCCS)CCN(CC(O)=O)CC
    (=O)NCCS    		 7,10,13-TRI(CARBOXYMETHYL)-5,15-DIOXO-4,7,10,13,16-PENTAAZA-1,19-DITHIANONADECANE
    43138
    YMB    		 1 C26 H29 F N4 O6 S InChI=1S/C26H29FN4O6S/c1-
    14(31-12-18(37-26(31)34)1
    1-30-9-17(28)10-30)19-4-3
    -5-20-22(24(25(32)33)29-2
    3(19)20)15-6-7-16(21(27)8
    -15)13-38(2,35)36/h3-8,14
    ,17-18,29H,9-13,28H2,1-2H
    3,(H,32,33)/t14-,18-/m0/s
    1;
    AELVYVNWNWJKTP-KSSFIOAISA-N    		 CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(
    =O)C)C(=O)O)N4CC(OC4=O)CN5CC(C5)N; C[CH]
    (N1C[CH](CN2CC(N)C2)OC1=O)c3cccc4c3[nH]c
    (C(O)=O)c4c5ccc(C[S](C)(=O)=O)c(F)c5; C[
    C@H](N1C[C@H](CN2CC(N)C2)OC1=O)c3cccc4c3
    [nH]c(C(O)=O)c4c5ccc(C[S](C)(=O)=O)c(F)c
    5; C[C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)F
    )CS(=O)(=O)C)C(=O)O)N4CC(OC4=O)CN5CC(C5)
    N    		 7-[(1~{S})-1-[5-[(3-azanylazetidin-1-yl)methyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
    43139
    YMC    		 2 C19 H14 N2 O3 InChI=1S/C19H14N2O3/c22-1
    5-4-1-3-13(11-15)12-7-9-1
    4(10-8-12)20-16-5-2-6-17-
    18(16)19(23)21-24-17/h1-1
    1,20,22H,(H,21,23);
    YQJXZEDYPMNSBG-UHFFFAOYSA-N    		 c1cc(cc(c1)O)c2ccc(cc2)Nc3cccc4c3c(no4)O
    ; Oc1cccc(c1)c2ccc(Nc3cccc4onc(O)c34)cc2    		 4-[[4-(3-hydroxyphenyl)phenyl]amino]-1,2-benzoxazol-3-ol;
    4-[(3'-hydroxy[1,1'-biphenyl]-4-yl)amino]-1,2-benzoxazol-3-ol
    43140
    YMD    		 2 C22 H39 N3 O8 S InChI=1S/C22H39N3O8S/c1-1
    3(2)11-16(25-21(29)33-15-
    5-8-22(3,4)9-6-15)19(27)2
    4-17(20(28)34(30,31)32)12
    -14-7-10-23-18(14)26/h13-
    17,20,28H,5-12H2,1-4H3,(H
    ,23,26)(H,24,27)(H,25,29)
    (H,30,31,32)/t14-,16-,17-
    ,20+/m0/s1;
    LGCFVMZACNBZBJ-JWWIWJDOSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)C(O)S(=O)(=O)O)NC(=O)OC2CCC(CC2)(C)C;
    CC(C)C[C@H](NC(=O)OC1CCC(C)(C)CC1)C(=O)N
    [C@@H](C[C@@H]2CCNC2=O)[C@H](O)[S](O)(=O
    )=O; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O
    )(=O)O)NC(=O)OC2CCC(CC2)(C)C; CC(C)CC(NC
    (=O)OC1CCC(C)(C)CC1)C(=O)NC(CC1CCNC1=O)C
    (O)S(=O)(=O)O; CC(C)C[CH](NC(=O)OC1CCC(C
    )(C)CC1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)
    [S](O)(=O)=O    		 (1R,2S)-2-((S)-2-((((4,4-dimethylcyclohexyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    43141
    YME    		 2 C16 H10 Cl N O3 InChI=1S/C16H10ClNO3/c17-
    12-6-3-5-9-11(16(20)21)8-
    13(18-15(9)12)10-4-1-2-7-
    14(10)19/h1-8,19H,(H,20,2
    1);
    KVFZPSDQSZKXFB-UHFFFAOYSA-N    		 O=C(O)c1cc(nc2c(Cl)cccc12)c1ccccc1O; c1c
    cc(c(c1)c2cc(c3cccc(c3n2)Cl)C(=O)O)O; OC
    (=O)c1cc(nc2c(Cl)cccc12)c3ccccc3O    		 (2P)-8-chloro-2-(2-hydroxyphenyl)quinoline-4-carboxylic acid
    43142
    YMF    		 1 C21 H25 N5 O4 InChI=1S/C21H25N5O4/c1-11
    (7-22)6-14-10-26(21(29)30
    -14)12(2)15-4-3-5-16-17(1
    3-8-23-24-9-13)19(20(27)2
    8)25-18(15)16/h3-5,8-9,11
    -12,14,25H,6-7,10,22H2,1-
    2H3,(H,23,24)(H,27,28)/t1
    1-,12+,14-/m1/s1;
    OJYBICGUZCKJGO-MBNYWOFBSA-N    		 CC(CC1CN(C(=O)O1)C(C)c2cccc3c2[nH]c(c3c4
    c[nH]nc4)C(=O)O)CN; C[CH](CN)C[CH]1CN([C
    H](C)c2cccc3c2[nH]c(C(O)=O)c3c4c[nH]nc4)
    C(=O)O1; C[C@@H](CN)C[C@@H]1CN([C@@H](C)
    c2cccc3c2[nH]c(C(O)=O)c3c4c[nH]nc4)C(=O)
    O1; C[C@H](C[C@@H]1CN(C(=O)O1)[C@@H](C)c
    2cccc3c2[nH]c(c3c4c[nH]nc4)C(=O)O)CN    		 7-[(1~{S})-1-[(5~{R})-5-[(2~{R})-3-azanyl-2-methyl-propyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-(1~{H}-pyrazol-4-yl)-1~{H}-indole-2-carboxylic acid
    43143
    YMG    		 2 C22 H39 N3 O8 S InChI=1S/C22H39N3O8S/c1-1
    3(2)11-16(25-21(29)33-15-
    5-8-22(3,4)9-6-15)19(27)2
    4-17(20(28)34(30,31)32)12
    -14-7-10-23-18(14)26/h13-
    17,20,28H,5-12H2,1-4H3,(H
    ,23,26)(H,24,27)(H,25,29)
    (H,30,31,32)/t14-,16-,17-
    ,20-/m0/s1;
    LGCFVMZACNBZBJ-VERUCKTNSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)C(O)S(=O)(=O)O)NC(=O)OC2CCC(CC2)(C)C;
    CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)
    O)NC(=O)OC2CCC(CC2)(C)C; CC(C)CC(NC(=O)O
    C1CCC(C)(C)CC1)C(=O)NC(CC1CCNC1=O)C(O)S(
    =O)(=O)O; CC(C)C[CH](NC(=O)OC1CCC(C)(C)C
    C1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O
    )(=O)=O; CC(C)C[C@H](NC(=O)OC1CCC(C)(C)C
    C1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O
    )[S](O)(=O)=O    		 (1S,2S)-2-((S)-2-((((4,4-dimethylcyclohexyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    43144
    YMH    		 1 C23 H22 N4 O3 InChI=1S/C23H22N4O3/c1-14
    (2)17-13-20(30-16-7-9-24-
    10-8-16)15(3)12-18(17)25-
    22(28)21-19-6-4-5-11-27(1
    9)26-23(21)29/h4-14H,1-3H
    3,(H,25,28)(H,26,29);
    IGBISIGCTJJXOY-UHFFFAOYSA-N    		 CC(C)c1cc(Oc2ccncc2)c(C)cc1NC(=O)c3c(O)n
    n4ccccc34; Cc1cc(c(cc1Oc2ccncc2)C(C)C)NC
    (=O)c3c4ccccn4nc3O    		 ~{N}-(5-methyl-2-propan-2-yl-4-pyridin-4-yloxy-phenyl)-2-oxidanyl-pyrazolo[1,5-a]pyridine-3-carboxamide
    43145
    YMI    		 1 C11 H9 F N2 O2 InChI=1S/C11H9FN2O2/c1-14
    -10(11(15)16)6-9(13-14)7-
    2-4-8(12)5-3-7/h2-6H,1H3,
    (H,15,16);
    BHZCZCULAVSPQF-UHFFFAOYSA-N    		 Cn1nc(cc1C(O)=O)c2ccc(F)cc2; Cn1c(cc(n1)
    c2ccc(cc2)F)C(=O)O; Cn1nc(cc1C(=O)O)c1cc
    c(F)cc1    		 3-(4-fluorophenyl)-1-methyl-1H-pyrazole-5-carboxylic acid
    43146
    YMJ    		 1 C23 H41 N3 O8 S InChI=1S/C23H41N3O8S/c1-4
    -5-15-6-8-17(9-7-15)34-23
    (30)26-18(12-14(2)3)21(28
    )25-19(22(29)35(31,32)33)
    13-16-10-11-24-20(16)27/h
    14-19,22,29H,4-13H2,1-3H3
    ,(H,24,27)(H,25,28)(H,26,
    30)(H,31,32,33)/t15-,16-,
    17-,18-,19-,22+/m0/s1;
    VCQYBHSDNWQLAS-ZXLNZJBRSA-N    		 CCCC1CCC(CC1)OC(=O)NC(CC(C)C)C(=O)NC(CC2
    CCNC2=O)C(O)S(=O)(=O)O; CCC[C@@H]1CC[C@H
    ](CC1)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](
    C[C@@H]2CCNC2=O)[C@H](O)[S](O)(=O)=O; CC
    C[CH]1CC[CH](CC1)OC(=O)N[CH](CC(C)C)C(=O
    )N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)=O
    ; CCCC1CCC(CC1)OC(=O)N[C@@H](CC(C)C)C(=O
    )N[C@@H](C[C@@H]2CCNC2=O)C(O)S(=O)(=O)O;
    CC(C)CC(NC(=O)OC1CCC(CCC)CC1)C(=O)NC(CC
    1CCNC1=O)C(O)S(=O)(=O)O    		 (1R,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1s,4S)-4-propylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    43147
    YMK    		 1 C13 H15 B F6 N4 O3 InChI=1S/C13H15BF6N4O3/c1
    -23-10(3-8(21-23)12(15,16
    )17)14(27-6-7(26)5-25)11-
    4-9(13(18,19)20)22-24(11)
    2/h3-4,7,25-26H,5-6H2,1-2
    H3/t7-/m1/s1;
    ZMDZOWFKTCAOKY-SSDOTTSWSA-N    		 B(c1cc(nn1C)C(F)(F)F)(c2cc(nn2C)C(F)(F)F
    )OCC(CO)O; B(c1cc(nn1C)C(F)(F)F)(c2cc(nn
    2C)C(F)(F)F)OC[C@@H](CO)O; Cn1nc(cc1B(OC
    [CH](O)CO)c2cc(nn2C)C(F)(F)F)C(F)(F)F; C
    n1nc(cc1B(OC[C@H](O)CO)c2cc(nn2C)C(F)(F)
    F)C(F)(F)F    		 (2~{R})-3-bis[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]boranyloxypropane-1,2-diol
    43148
    YML
    DB08759
    ZINC000053683337    		 1 C11 H23 O5 P InChI=1S/C11H23O5P/c1-7(5
    -12)4-8(2)11(14)9(3)10(13
    )6-17(15)16/h7-9,11-12,14
    ,17H,4-6H2,1-3H3,(H,15,16
    )/t7-,8+,9+,11+/m1/s1;
    OMENZZONRIXNPG-HJGDQZAQSA-N    		 CC(CC(C)C(C(C)C(=O)CP(=O)O)O)CO; C[C@H](
    C[C@H](C)[C@@H]([C@@H](C)C(=O)C[P@H](=O)
    O)O)CO; O=C(C(C(O)C(C)CC(C)CO)C)CP(=O)O;
    C[CH](CO)C[CH](C)[CH](O)[CH](C)C(=O)C[P
    H](O)=O; C[C@@H](CO)C[C@H](C)[C@H](O)[C@
    @H](C)C(=O)C[P@@H](O)=O    		 [(3R,4S,5S,7R)-4,8-DIHYDROXY-3,5,7-TRIMETHYL-2-OXOOCTYL]PHOSPHONIC ACID
    43149
    YMM    		 1 C23 H41 N3 O8 S InChI=1S/C23H41N3O8S/c1-4
    -5-15-6-8-17(9-7-15)34-23
    (30)26-18(12-14(2)3)21(28
    )25-19(22(29)35(31,32)33)
    13-16-10-11-24-20(16)27/h
    14-19,22,29H,4-13H2,1-3H3
    ,(H,24,27)(H,25,28)(H,26,
    30)(H,31,32,33)/t15-,16-,
    17-,18-,19-,22-/m0/s1;
    VCQYBHSDNWQLAS-LXYCOOOUSA-N    		 CCCC1CCC(CC1)OC(=O)NC(CC(C)C)C(=O)NC(CC2
    CCNC2=O)C(O)S(=O)(=O)O; CCC[C@@H]1CC[C@H
    ](CC1)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](
    C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=O)=O; C
    CC[CH]1CC[CH](CC1)OC(=O)N[CH](CC(C)C)C(=
    O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)=
    O; CCCC1CCC(CC1)OC(=O)N[C@@H](CC(C)C)C(=
    O)N[C@@H](C[C@@H]2CCNC2=O)C(O)S(=O)(=O)O
    ; CC(C)CC(NC(=O)OC1CCC(CCC)CC1)C(=O)NC(C
    C1CCNC1=O)C(O)S(=O)(=O)O    		 (1S,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1s,4S)-4-propylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    43150
    YMN    		 1 C8 H10 I N3 InChI=1S/C8H10IN3/c9-7-3-
    1-2-6(4-7)5-12-8(10)11/h1
    -4H,5H2,(H4,10,11,12);
    PDWUPXJEEYOOTR-UHFFFAOYSA-N    		 [H]/N=C(/N)\NCc1cccc(c1)I; NC(=N)NCc1ccc
    c(I)c1; c1cc(cc(c1)I)CNC(=N)N    		 1-[(3-iodanylphenyl)methyl]guanidine
    43151
    YMO    		 3 C21 H20 F N5 O InChI=1S/C21H20FN5O/c1-2-
    6-17-12-19(28)27-21(24-17
    )25-20(26-27)23-13-16-10-
    9-15(11-18(16)22)14-7-4-3
    -5-8-14/h3-5,7-12H,2,6,13
    H2,1H3,(H2,23,24,25,26);
    KXQLQLZELJLZEP-UHFFFAOYSA-N    		 CCCC1=CC(=O)n2c(nc(n2)NCc3ccc(cc3F)c4ccc
    cc4)N1; CCCC1=CC(=O)n2nc(NCc3ccc(cc3F)c4
    ccccc4)nc2N1; Fc1cc(ccc1CNc1nc2NC(=CC(=O
    )n2n1)CCC)c1ccccc1    		 (8S)-2-{[(3-fluoro[1,1'-biphenyl]-4-yl)methyl]amino}-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
    43152
    YMP
    ZINC000036447251    		 1 C19 H24 N7 O8 P InChI=1S/C19H24N7O8P/c20-
    11(5-9-1-3-10(27)4-2-9)18
    (30)25-35(31,32)33-6-12-1
    4(28)15(29)19(34-12)26-8-
    24-13-16(21)22-7-23-17(13
    )26/h1-4,7-8,11-12,14-15,
    19,27-29H,5-6,20H2,(H2,21
    ,22,23)(H2,25,30,31,32)/t
    11-,12+,14+,15+,19+/m0/s1;
    WJKRKCCMHCWYJU-QTOWJTHWSA-N    		 c1cc(ccc1C[C@@H](C(=O)N[P@](=O)(O)OC[C@@
    H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)
    O)O)N)O; N[C@@H](Cc1ccc(O)cc1)C(=O)N[P@@
    ](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)
    n3cnc4c(N)ncnc34; N[CH](Cc1ccc(O)cc1)C(=
    O)N[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)
    n3cnc4c(N)ncnc34; c1cc(ccc1CC(C(=O)NP(=O
    )(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)N)O;
    O=C(NP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(
    O)C3O)C(N)Cc4ccc(O)cc4    		 O-(ADENOSINE-5'-O-YL)-N-(L-TYROSYL)PHOSPHORAMIDATE;
    TYROSYL-ADENYLATE ANALOGUE;
    TYR-AMP ANALOGUE
    43153
    YMQ    		 1 C19 H24 N2 O6 Ru2 InChI=1S/C15H16N2O2.2C2H4
    O2.2Ru/c1-18-14-7-3-12(4-
    8-14)16-11-17-13-5-9-15(1
    9-2)10-6-13;2*1-2(3)4;;/h
    3-10H,11H2,1-2H3;2*2H,1H3
    ;;/q3*-2;2*+3;
    ILDPKHMKTATIQB-UHFFFAOYSA-N    		 COc1ccc(cc1)N2CN(c3ccc(OC)cc3)[Ru]45O[CH
    ](C)O[Ru]24O[CH](C)O5; COc1ccc(cc1)N2CN(
    c3ccc(OC)cc3)[Ru]45O[C@@H](C)O[Ru]24O[C@
    @H](C)O5; CC1O[Ru]23N(CN([Ru]2(O1)OC(O3)
    C)c4ccc(cc4)OC)c5ccc(cc5)OC    		 9,11-bis(4-methoxyphenyl)-3,7-dimethyl-2,4,6,8-tetraoxa-9,11-diaza-1$l^{4},5$l^{4}-diruthenatricyclo[3.3.3.0^{1,5}]undecane
    43154
    YMR    		 1 C7 H6 O2 InChI=1S/C7H6O2/c1-5-4-6(
    8)2-3-7(5)9/h2-4H,1H3;
    VTWDKFNVVLAELH-UHFFFAOYSA-N    		 CC1=CC(=O)C=CC1=O 2-methylcyclohexa-2,5-diene-1,4-dione
    43155
    YMS    		 1 C26 H39 N3 O8 S InChI=1S/C26H39N3O8S/c1-1
    6(2)14-21(24(31)28-22(25(
    32)38(34,35)36)15-19-12-1
    3-27-23(19)30)29-26(33)37
    -20-10-8-18(9-11-20)17-6-
    4-3-5-7-17/h3-7,16,18-22,
    25,32H,8-15H2,1-2H3,(H,27
    ,30)(H,28,31)(H,29,33)(H,
    34,35,36)/t18-,19-,20-,21
    -,22-,25+/m0/s1;
    GQBZOCZYIKJBAR-JACXQYEBSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)C(O)S(=O)(=O)O)NC(=O)OC2CCC(CC2)c3cccc
    c3; CC(C)C[C@H](NC(=O)O[C@@H]1CC[C@H](CC
    1)c2ccccc2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)
    [C@H](O)[S](O)(=O)=O; CC(C)CC(C(=O)NC(CC
    1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OC2CCC(CC2
    )c3ccccc3; CC(C)C[CH](NC(=O)O[CH]1CC[CH]
    (CC1)c2ccccc2)C(=O)N[CH](C[CH]3CCNC3=O)[
    CH](O)[S](O)(=O)=O; CC(C)CC(NC(=O)OC1CCC
    (CC1)c1ccccc1)C(=O)NC(CC1CCNC1=O)C(O)S(=
    O)(=O)O    		 (1R,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1r,4S)-4-phenylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    43156
    YMT    		 1 C22 H17 Cl N2 O2 InChI=1S/C22H17ClN2O2/c1-
    14-7-8-17(20(23)9-14)16-1
    0-18(22(26)27)19-13-25(24
    -21(19)11-16)12-15-5-3-2-
    4-6-15/h2-11,13H,12H2,1H3
    ,(H,26,27);
    DUZNKLSIWRLVOS-UHFFFAOYSA-N    		 Cc1ccc(c(Cl)c1)c2cc3nn(Cc4ccccc4)cc3c(c2
    )C(O)=O; O=C(O)c1cc(cc2nn(cc12)Cc1ccccc1
    )c1ccc(C)cc1Cl; Cc1ccc(c(c1)Cl)c2cc(c3cn
    (nc3c2)Cc4ccccc4)C(=O)O    		 (6M)-2-benzyl-6-(2-chloro-4-methylphenyl)-2H-indazole-4-carboxylic acid
    43157
    YMV    		 1 C26 H39 N3 O8 S InChI=1S/C26H39N3O8S/c1-1
    6(2)14-21(24(31)28-22(25(
    32)38(34,35)36)15-19-12-1
    3-27-23(19)30)29-26(33)37
    -20-10-8-18(9-11-20)17-6-
    4-3-5-7-17/h3-7,16,18-22,
    25,32H,8-15H2,1-2H3,(H,27
    ,30)(H,28,31)(H,29,33)(H,
    34,35,36)/t18-,19-,20-,21
    -,22-,25-/m0/s1;
    GQBZOCZYIKJBAR-GAJBLSCZSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)C(O)S(=O)(=O)O)NC(=O)OC2CCC(CC2)c3cccc
    c3; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)
    (=O)O)NC(=O)OC2CCC(CC2)c3ccccc3; CC(C)C[
    CH](NC(=O)O[CH]1CC[CH](CC1)c2ccccc2)C(=O
    )N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O
    ; CC(C)C[C@H](NC(=O)O[C@@H]1CC[C@H](CC1)
    c2ccccc2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C
    @@H](O)[S](O)(=O)=O; CC(C)CC(NC(=O)OC1CC
    C(CC1)c1ccccc1)C(=O)NC(CC1CCNC1=O)C(O)S(
    =O)(=O)O    		 (1S,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1r,4S)-4-phenylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    43158
    YMW    		 1 C17 H13 Cl N4 O InChI=1S/C17H13ClN4O/c1-2
    -21-10-14-13-6-5-11(18)8-
    15(13)22(17(23)16(14)20-2
    1)12-4-3-7-19-9-12/h3-10H
    ,2H2,1H3;
    HTOSXLRRHMIOAU-UHFFFAOYSA-N    		 CCn1cc2c3ccc(Cl)cc3N(C(=O)c2n1)c4cccnc4;
    CCn1cc-2c(n1)C(=O)N(c3c2ccc(c3)Cl)c4ccc
    nc4    		 7-chloranyl-2-ethyl-5-pyridin-3-yl-pyrazolo[3,4-c]quinolin-4-one
    43159
    YMX
    CHEMBL1983268
    DB11986
    ZINC000043204146    		 2 C31 H34 F2 N6 O2 InChI=1S/C31H34F2N6O2/c1-
    38-8-10-39(11-9-38)25-3-4
    -26(29(19-25)34-24-6-12-4
    1-13-7-24)31(40)35-30-27-
    17-20(2-5-28(27)36-37-30)
    14-21-15-22(32)18-23(33)1
    6-21/h2-5,15-19,24,34H,6-
    14H2,1H3,(H2,35,36,37,40);
    HAYYBYPASCDWEQ-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc(c(c2)NC3CCOCC3)C(=O)Nc4
    c5cc(ccc5[nH]n4)Cc6cc(cc(c6)F)F; CN1CCN(
    CC1)c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(
    F)c5)cc34)c(NC6CCOCC6)c2; c6c4N=N\C(=N\C
    (=O)c2ccc(N1CCN(C)CC1)cc2NC3CCOCC3)c4cc(
    Cc5cc(F)cc(F)c5)c6    		 Entrectinib
    43160
    YMY    		 1 C24 H43 N3 O8 S InChI=1S/C24H43N3O8S/c1-4
    -5-16-6-8-17(9-7-16)14-35
    -24(31)27-19(12-15(2)3)22
    (29)26-20(23(30)36(32,33)
    34)13-18-10-11-25-21(18)2
    8/h15-20,23,30H,4-14H2,1-
    3H3,(H,25,28)(H,26,29)(H,
    27,31)(H,32,33,34)/t16-,1
    7-,18-,19-,20-,23+/m0/s1;
    ZJKUZJJPWZXFHP-LLQGSFPOSA-N    		 CC(C)CC(NC(=O)OCC1CCC(CCC)CC1)C(=O)NC(CC
    1CCNC1=O)C(O)S(=O)(=O)O; CCCC1CCC(CC1)CO
    C(=O)NC(CC(C)C)C(=O)NC(CC2CCNC2=O)C(O)S(
    =O)(=O)O; CCC[CH]1CC[CH](CC1)COC(=O)N[CH
    ](CC(C)C)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O
    )[S](O)(=O)=O; CCCC1CCC(CC1)COC(=O)N[C@@
    H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C
    (O)S(=O)(=O)O; CCC[C@H]1CC[C@@H](CC1)COC
    (=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2
    CCNC2=O)[C@H](O)[S](O)(=O)=O    		 (1R,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1s,4S)-4-propylcyclohexyl)methoxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    43161
    YMZ
    CHEMBL411329
    ZINC000000897089    		 19 C17 H16 F6 N2 O InChI=1S/C17H16F6N2O/c18-
    16(19,20)11-5-3-4-9-10(15
    (26)12-6-1-2-7-24-12)8-13
    (17(21,22)23)25-14(9)11/h
    3-5,8,12,15,24,26H,1-2,6-
    7H2/t12-,15+/m0/s1;
    XEEQGYMUWCZPDN-SWLSCSKDSA-N    		 c1cc2c(cc(nc2c(c1)C(F)(F)F)C(F)(F)F)C(C3
    CCCCN3)O; c1cc2c(cc(nc2c(c1)C(F)(F)F)C(F
    )(F)F)[C@H]([C@@H]3CCCCN3)O; O[CH]([CH]1
    CCCCN1)c2cc(nc3c2cccc3C(F)(F)F)C(F)(F)F;
    O[C@@H]([C@@H]1CCCCN1)c2cc(nc3c2cccc3C(
    F)(F)F)C(F)(F)F    		 Mefloquine
    43162
    YN0    		 1 C38 H49 N5 O4 InChI=1S/C38H49N5O4/c1-23
    -34(24(2)47-41-23)25-15-2
    0-31-30(21-25)40-35(43(31
    )28-18-16-27(17-19-28)39-
    36(45)46-38(6,7)8)32-13-1
    0-14-33(44)42(32)29-12-9-
    11-26(22-29)37(3,4)5/h9,1
    1-12,15,20-22,27-28,32H,1
    0,13-14,16-19H2,1-8H3,(H,
    39,45)/t27-,28+,32-/m0/s1;
    XCKDYTZQUKRVJL-NGKQEFFVSA-N    		 Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)N
    C(=O)OC(C)(C)C)[C@@H]5CCCC(=O)N5c6cccc(c
    6)C(C)(C)C; Cc1onc(C)c1c2ccc3n([CH]4CC[C
    H](CC4)NC(=O)OC(C)(C)C)c(nc3c2)[CH]5CCCC
    (=O)N5c6cccc(c6)C(C)(C)C; Cc1c(c(on1)C)c
    2ccc3c(c2)nc(n3C4CCC(CC4)NC(=O)OC(C)(C)C
    )C5CCCC(=O)N5c6cccc(c6)C(C)(C)C; Cc1onc(
    C)c1c2ccc3n([C@@H]4CC[C@@H](CC4)NC(=O)OC
    (C)(C)C)c(nc3c2)[C@@H]5CCCC(=O)N5c6cccc(
    c6)C(C)(C)C; Cc1noc(C)c1c1cc2nc(C3CCCC(=
    O)N3c3cc(ccc3)C(C)(C)C)n(C3CCC(NC(=O)OC(
    C)(C)C)CC3)c2cc1    		 tert-butyl {(1R,4s)-4-[(5M)-2-[(2S)-1-(3-tert-butylphenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-1-yl]cyclohexyl}carbamate
    43163
    YN1    		 1 C24 H43 N3 O8 S InChI=1S/C24H43N3O8S/c1-4
    -5-16-6-8-17(9-7-16)14-35
    -24(31)27-19(12-15(2)3)22
    (29)26-20(23(30)36(32,33)
    34)13-18-10-11-25-21(18)2
    8/h15-20,23,30H,4-14H2,1-
    3H3,(H,25,28)(H,26,29)(H,
    27,31)(H,32,33,34)/t16-,1
    7-,18-,19-,20-,23-/m0/s1;
    ZJKUZJJPWZXFHP-LZVKGNEYSA-N    		 CC(C)CC(NC(=O)OCC1CCC(CCC)CC1)C(=O)NC(CC
    1CCNC1=O)C(O)S(=O)(=O)O; CCCC1CCC(CC1)CO
    C(=O)NC(CC(C)C)C(=O)NC(CC2CCNC2=O)C(O)S(
    =O)(=O)O; CCC[CH]1CC[CH](CC1)COC(=O)N[CH
    ](CC(C)C)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O
    )[S](O)(=O)=O; CCCC1CCC(CC1)COC(=O)N[C@@
    H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C
    (O)S(=O)(=O)O; CCC[C@H]1CC[C@@H](CC1)COC
    (=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2
    CCNC2=O)[C@@H](O)[S](O)(=O)=O    		 (1S,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1s,4S)-4-propylcyclohexyl)methoxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    43164
    YN3    		 2 C28 H35 N7 O3 InChI=1S/C28H35N7O3/c1-6-
    23(36)29-20-14-12-19(13-1
    5-20)26(37)31-25-21-16-35
    (28(2,3)24(21)32-33-25)27
    (38)30-22(17-34(4)5)18-10
    -8-7-9-11-18/h7-15,22H,6,
    16-17H2,1-5H3,(H,29,36)(H
    ,30,38)(H2,31,32,33,37)/t
    22-/m1/s1;
    VWSDWOYFAZHKHK-JOCHJYFZSA-N    		 CCC(=O)Nc1ccc(cc1)C(=O)Nc2n[nH]c3c2CN(C(
    =O)N[C@H](CN(C)C)c4ccccc4)C3(C)C; CCC(=O
    )Nc1ccc(cc1)C(=O)Nc2c3c([nH]n2)C(N(C3)C(
    =O)NC(CN(C)C)c4ccccc4)(C)C; CCC(=O)Nc1cc
    c(cc1)C(=O)Nc2c3c([nH]n2)C(N(C3)C(=O)N[C
    @H](CN(C)C)c4ccccc4)(C)C; CCC(=O)Nc1ccc(
    cc1)C(=O)Nc2n[nH]c3c2CN(C(=O)N[CH](CN(C)
    C)c4ccccc4)C3(C)C    		 ~{N}-[(1~{S})-2-(dimethylamino)-1-phenyl-ethyl]-6,6-dimethyl-3-[[4-(propanoylamino)phenyl]carbonylamino]-1,4-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide
    43165
    YN4
    CHEMBL4172252
    ZINC000584905734    		 4 C25 H27 N5 O3 S InChI=1S/C25H27N5O3S/c1-2
    -32-25(31)21-16-28-22-6-5
    -19(14-20(22)24(21)34-13-
    3-8-26)33-17-18-4-7-23(29
    -15-18)30-11-9-27-10-12-3
    0/h4-7,14-16,27H,2-3,9-13
    ,17H2,1H3;
    BOXNSEIJTUHQDY-UHFFFAOYSA-N    		 CCOC(=O)c1cnc2ccc(cc2c1SCCC#N)OCc3ccc(nc
    3)N4CCNCC4; CCOC(=O)c1cnc2ccc(OCc3ccc(nc
    3)N4CCNCC4)cc2c1SCCC#N    		 ETHYL 4-[(2-CYANOETHYL)SULFANYL]-6-{[6-(PIPERAZIN-1-YL)
    43166
    YN5    		 1 C32 H36 N4 O5 InChI=1S/C32H36N4O5/c1-19
    -31(20(2)41-34-19)21-7-13
    -26-25(17-21)33-32(36(26)
    22-8-11-24(38-3)12-9-22)2
    7-5-4-6-30(37)35(27)23-10
    -14-28-29(18-23)40-16-15-
    39-28/h7,10,13-14,17-18,2
    2,24,27H,4-6,8-9,11-12,15
    -16H2,1-3H3/t22-,24+,27-/
    m0/s1;
    ZVVSHSLAQZHUJM-LLGBQNBKSA-N    		 Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)O
    C)C5CCCC(=O)N5c6ccc7c(c6)OCCO7; CO[C@H]1
    CC[C@H](CC1)n2c(nc3cc(ccc23)c4c(C)onc4C)
    [C@@H]5CCCC(=O)N5c6ccc7OCCOc7c6; Cc1c(c(
    on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)OC)[C@@H
    ]5CCCC(=O)N5c6ccc7c(c6)OCCO7; CO[CH]1CC[
    CH](CC1)n2c(nc3cc(ccc23)c4c(C)onc4C)[CH]
    5CCCC(=O)N5c6ccc7OCCOc7c6; Cc1noc(C)c1c1
    cc2nc(C3CCCC(=O)N3c3ccc4OCCOc4c3)n(C3CCC
    (OC)CC3)c2cc1    		 (6S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-{(5M)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1s,4R)-4-methoxycyclohexyl]-1H-benzimidazol-2-yl}piperidin-2-one
    43167
    YN7
    CHEMBL5279363    		 4 C29 H28 Cl F3 N8 O4 InChI=1S/C29H28ClF3N8O4/c
    1-13-10-38(2)6-7-40(13)19
    -9-17(22(30)26(33)36-19)3
    5-20(42)12-39-11-16(14-8-
    15(27(34)44)25(43)24(32)2
    3(14)31)21-28(39)37-18-4-
    3-5-41(18)29(21)45/h8-9,1
    1,13,43H,3-7,10,12H2,1-2H
    3,(H2,34,44)(H,35,36,42)/
    t13-/m0/s1;
    LGAFZGSECXDYIR-ZDUSSCGKSA-N    		 CN1CC(C)N(CC1)c1nc(F)c(Cl)c(NC(=O)Cn2cc(
    c3cc(C(N)=O)c(O)c(F)c3F)c3C(=O)N4CCCC4=N
    c32)c1; C[C@H]1CN(CCN1c2cc(c(c(n2)F)Cl)N
    C(=O)Cn3cc(c4c3N=C5CCCN5C4=O)c6cc(c(c(c6
    F)F)O)C(=O)N)C; C[CH]1CN(C)CCN1c2cc(NC(=
    O)Cn3cc(c4cc(C(N)=O)c(O)c(F)c4F)c5C(=O)N
    6CCCC6=Nc35)c(Cl)c(F)n2; C[C@H]1CN(C)CCN
    1c2cc(NC(=O)Cn3cc(c4cc(C(N)=O)c(O)c(F)c4
    F)c5C(=O)N6CCCC6=Nc35)c(Cl)c(F)n2; CC1CN
    (CCN1c2cc(c(c(n2)F)Cl)NC(=O)Cn3cc(c4c3N=
    C5CCCN5C4=O)c6cc(c(c(c6F)F)O)C(=O)N)C    		 5-{(5S)-1-[2-({3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoropyridin-4-yl}amino)-2-oxoethyl]-4-oxo-4,6,7,8-tetrahydro-1H-dipyrrolo[1,2-a:2',3'-d]pyrimidin-3-yl}-3,4-difluoro-2-hydroxybenzamide
    43168
    YN8    		 1 C19 H14 Cl F N4 O InChI=1S/C19H14ClFN4O/c1-
    24-9-12-11-7-14(21)13(20)
    8-16(11)25(19(26)18(12)23
    -24)15-3-2-6-22-17(15)10-
    4-5-10/h2-3,6-10H,4-5H2,1
    H3;
    LJPOSFHRBZRBMV-UHFFFAOYSA-N    		 Cn1cc2c3cc(F)c(Cl)cc3N(C(=O)c2n1)c4cccnc
    4C5CC5; Cn1cc-2c(n1)C(=O)N(c3c2cc(c(c3)C
    l)F)c4cccnc4C5CC5    		 7-chloranyl-5-(2-cyclopropylpyridin-3-yl)-8-fluoranyl-2-methyl-pyrazolo[3,4-c]quinolin-4-one
    43169
    YN9
    CHEMBL2058533
    ZINC000081213892    		 4 C23 H21 F O3 InChI=1S/C23H21FO3/c1-16-
    2-7-18(8-3-16)22-12-9-20(
    24)14-19(22)15-27-21-10-4
    -17(5-11-21)6-13-23(25)26
    /h2-5,7-12,14H,6,13,15H2,
    1H3,(H,25,26);
    LPGBXHWIQNZEJB-UHFFFAOYSA-N    		 Cc1ccc(cc1)c2ccc(F)cc2COc3ccc(CCC(O)=O)c
    c3; Cc1ccc(cc1)c2ccc(cc2COc3ccc(cc3)CCC(
    =O)O)F; Cc1ccc(cc1)c1ccc(F)cc1COc1ccc(cc
    1)CCC(=O)O    		 3-{4-[(4-fluoro-4'-methyl[1,1'-biphenyl]-2-yl)methoxy]phenyl}propanoic acid
    43170
    YNA
    CHEMBL5267067    		 1 C21 H15 Cl N6 O3 InChI=1S/C21H15ClN6O3/c1-
    27-11-25-20-19(21(27)31)1
    4(12-2-3-17(29)13(6-12)7-
    23)9-28(20)10-18(30)26-16
    -4-5-24-8-15(16)22/h2-6,8
    -9,11,29H,10H2,1H3,(H,24,
    26,30);
    OMQBAUBAIKPPEO-UHFFFAOYSA-N    		 CN1C=Nc2c(c(cn2CC(=O)Nc3ccncc3Cl)c4ccc(c
    (c4)C#N)O)C1=O; CN1C=Nc2n(CC(=O)Nc3ccncc
    3Cl)cc(c4ccc(O)c(c4)C#N)c2C1=O; Clc1cncc
    c1NC(=O)Cn1cc(c2c1N=CN(C)C2=O)c1ccc(O)c(
    C#N)c1    		 N-(3-chloropyridin-4-yl)-2-[5-(3-cyano-4-hydroxyphenyl)-3-methyl-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]acetamide
    43171
    YNC
    ZINC000205597055    		 15 C35 H58 N7 O17 P3 S InChI=1S/C35H58N7O17P3S/c
    1-4-5-6-7-8-9-10-11-12-13
    -14-15-26(44)63-19-18-37-
    25(43)16-17-38-33(47)30(4
    6)35(2,3)21-56-62(53,54)5
    9-61(51,52)55-20-24-29(58
    -60(48,49)50)28(45)34(57-
    24)42-23-41-27-31(36)39-2
    2-40-32(27)42/h1,22-24,28
    -30,34,45-46H,5-21H2,2-3H
    3,(H,37,43)(H,38,47)(H,51
    ,52)(H,53,54)(H2,36,39,40
    )(H2,48,49,50)/t24-,28-,2
    9-,30+,34-/m1/s1;
    YPDKCQHYDROOAS-QSGBVPJFSA-N    		 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2
    cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O
    )NCCSC(=O)CCCCCCCCCCCC#C)O; CC(C)(COP(=O
    )(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H]
    (O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(
    =O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCC#C)O; CC
    (C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH](
    [CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc2
    3)[CH](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCC
    CCC#C; O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)C
    OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)
    N)C(O)C3OP(=O)(O)O)CCCCCCCCCCCC#C; CC(C)
    (CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([
    C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncn
    c23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCC
    CCCCCCC#C    		 TETRADEC-13-YNOIC ACID - COA THIOESTER
    43172
    YND
    CHEMBL5266535    		 1 C14 H12 Cl N5 O2 InChI=1S/C14H12ClN5O2/c1-
    19-8-17-13-9(14(19)22)3-5
    -20(13)7-12(21)18-11-2-4-
    16-6-10(11)15/h2-6,8H,7H2
    ,1H3,(H,16,18,21);
    KGIZMIOMJSGVEF-UHFFFAOYSA-N    		 CN1C=Nc2c(ccn2CC(=O)Nc3ccncc3Cl)C1=O; CN
    1C=Nc2n(CC(=O)Nc3ccncc3Cl)ccc2C1=O; Clc1
    cnccc1NC(=O)Cn1ccc2c1N=CN(C)C2=O    		 N-(3-chloropyridin-4-yl)-2-(3-methyl-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)acetamide
    43173
    YNE
    CHEMBL3237438
    ZINC000095921427    		 3 C22 H25 N5 O2 S InChI=1S/C22H25N5O2S/c1-1
    3-17(14(2)27(3)26-13)12-1
    9-24-25-22(29-19)21-20(28
    -15-8-10-23-11-9-15)16-6-
    4-5-7-18(16)30-21/h4-7,15
    ,23H,8-12H2,1-3H3;
    XZORQADPEUSNQJ-UHFFFAOYSA-N    		 Cc1c(c(n(n1)C)C)Cc2nnc(o2)c3c(c4ccccc4s3
    )OC5CCNCC5; n1n(c(c(c1C)Cc2nnc(o2)c5sc3c
    cccc3c5OC4CCNCC4)C)C; Cn1nc(C)c(Cc2oc(nn
    2)c3sc4ccccc4c3OC5CCNCC5)c1C    		 2-(3-piperidin-4-yloxy-1-benzothiophen-2-yl)-5-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,3,4-oxadiazole
    43174
    YNG    		 1 C42 H38 N12 O8 InChI=1S/C42H38N12O8/c1-1
    6-11-45-30-25(55)10-24-27
    (26(16)30)17(12-51-15-48-
    38(43)31-39(51)47-14-46-3
    1)13-54(24)41(59)23-9-20-
    18-4-6-52(32(18)34(56)36(
    61-2)28(20)50-23)40(58)22
    -8-21-19-5-7-53(42(44)60)
    33(19)35(57)37(62-3)29(21
    )49-22/h8-11,14-15,17,45,
    49-50,55-57H,4-7,12-13,43
    H2,1-3H3,(H2,44,60)/t17-/
    m1/s1;
    NZVDCTGEHMJZMN-QGZVFWFLSA-N    		 COc1c(O)c2N(CCc2c3cc([nH]c13)C(=O)N4CCc5
    c6cc([nH]c6c(OC)c(O)c45)C(=O)N7C[C@@H](C
    n8cnc(N)c9ncnc89)c%10c7cc(O)c%11[nH]cc(C
    )c%10%11)C(N)=O; Cc1c[nH]c2c1c3c(cc2O)N(
    CC3Cn4cnc(c-5ncnc45)N)C(=O)c6cc7c8c(c(c(
    c7[nH]6)OC)O)N(CC8)C(=O)c9cc1c2c(c(c(c1[
    nH]9)OC)O)N(CC2)C(=O)N; COc1c(O)c2N(CCc2
    c3cc([nH]c13)C(=O)N4CCc5c6cc([nH]c6c(OC)
    c(O)c45)C(=O)N7C[CH](Cn8cnc(N)c9ncnc89)c
    %10c7cc(O)c%11[nH]cc(C)c%10%11)C(N)=O; N
    C=1N=CN(CC2CN(c3cc(O)c4[NH]cc(C)c4c32)C(
    =O)c2cc3c([NH]2)c(OC)c(O)c2c3CCN2C(=O)c2
    [NH]c3c(OC)c(O)c4c(CCN4C(N)=O)c3c2)C2=NC
    =NC2=1; Cc1c[nH]c2c1c3c(cc2O)N(C[C@H]3Cn
    4cnc(c-5ncnc45)N)C(=O)c6cc7c8c(c(c(c7[nH
    ]6)OC)O)N(CC8)C(=O)c9cc1c2c(c(c(c1[nH]9)
    OC)O)N(CC2)C(=O)N    		 7-{7-[(1R)-1-{[(4P)-6-amino-3H-purin-3-yl]methyl}-5-hydroxy-8-methyl-1,6-dihydropyrrolo[3,2-e]indole-3(2H)-carbonyl]-4-hydroxy-5-methoxy-1,6-dihydropyrrolo[3,2-e]indole-3(2H)-carbonyl}-4-hydroxy-5-methoxy-1,6-dihydropyrrolo[3,2-e]indole-3(2H)-carboxamide
    43175
    YNJ    		 1 C25 H34 Cl2 O4 InChI=1S/C25H34Cl2O4/c1-2
    -3-13-25(18-10-7-8-11-18)
    16-17-15-19(22(26)23(27)2
    1(17)24(25)30)31-14-9-5-4
    -6-12-20(28)29/h15,18H,2-
    14,16H2,1H3,(H,28,29)/t25
    -/m0/s1;
    FIDRMVPJOHBYQH-VWLOTQADSA-N    		 CCCC[C@]1(Cc2cc(c(c(c2C1=O)Cl)Cl)OCCCCCC
    C(=O)O)C3CCCC3; CCCCC1(Cc2cc(c(c(c2C1=O)
    Cl)Cl)OCCCCCCC(=O)O)C3CCCC3; CCCC[C]1(Cc
    2cc(OCCCCCCC(O)=O)c(Cl)c(Cl)c2C1=O)C3CCC
    C3; CCCC[C@]1(Cc2cc(OCCCCCCC(O)=O)c(Cl)c
    (Cl)c2C1=O)C3CCCC3; O=C(O)CCCCCCOc1cc2CC
    (CCCC)(C(=O)c2c(Cl)c1Cl)C1CCCC1    		 7-{[(2S)-2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-2,3-dihydro-1H-inden-5-yl]oxy}heptanoic acid
    43176
    YNK    		 2 C23 H26 F3 N6 O P InChI=1S/C23H26F3N6OP/c1-
    22(2)8-7-14(10-30-22)31-2
    1-29-12-17(23(24,25)26)18
    (32-21)16-11-28-19-15(16)
    6-5-13(9-27)20(19)34(3,4)
    33/h5-6,11-12,14,28,30H,7
    -8,10H2,1-4H3,(H,29,31,32
    )/t14-/m0/s1;
    JDJOUBVVSQDIRC-AWEZNQCLSA-N    		 CC1(CC[C@@H](CN1)Nc2ncc(c(n2)c3c[nH]c4c3
    ccc(c4P(=O)(C)C)C#N)C(F)(F)F)C; CC1(C)CC
    [C@@H](CN1)Nc2ncc(c(n2)c3c[nH]c4c3ccc(C#
    N)c4[P](C)(C)=O)C(F)(F)F; CC1(C)CC[CH](C
    N1)Nc2ncc(c(n2)c3c[nH]c4c3ccc(C#N)c4[P](
    C)(C)=O)C(F)(F)F; CC1(CCC(CN1)Nc2ncc(c(n
    2)c3c[nH]c4c3ccc(c4P(=O)(C)C)C#N)C(F)(F)
    F)C    		 7-dimethylphosphoryl-3-[2-[[(3~{S})-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1~{H}-indole-6-carbonitrile
    43177
    YNL
    CHEMBL1201372
    ZINC000005846956    		 2 C17 H15 Cl F N3 O InChI=1S/C17H15ClFN3O/c18
    -11-5-6-15-13(9-11)17(12-
    3-1-2-4-14(12)19)21-10-16
    (23)22(15)8-7-20/h1-6,9H,
    7-8,10,20H2;
    MVAUDJDXZPBWOW-UHFFFAOYSA-N    		 Fc1ccccc1C1=NCC(=O)N(CCN)c2ccc(Cl)cc21;
    c1ccc(c(c1)C2=NCC(=O)N(c3c2cc(cc3)Cl)CCN
    )F; NCCN1C(=O)CN=C(c2ccccc2F)c3cc(Cl)ccc
    13    		 (5M)-1-(2-aminoethyl)-7-chloro-5-(2-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one
    43178
    YNM
    ZINC000001846559    		 0 C10 H13 N O3 InChI=1S/C10H13NO3/c1-11-
    9(10(13)14)6-7-2-4-8(12)5
    -3-7/h2-5,9,11-12H,6H2,1H
    3,(H,13,14)/t9-/m0/s1;
    AXDLCFOOGCNDST-VIFPVBQESA-N    		 O=C(O)C(NC)Cc1ccc(O)cc1; CNC(Cc1ccc(cc1)
    O)C(=O)O; CN[CH](Cc1ccc(O)cc1)C(O)=O; CN
    [C@@H](Cc1ccc(cc1)O)C(=O)O; CN[C@@H](Cc1
    ccc(O)cc1)C(O)=O    		 N-METHYL-L-TYROSINE
    43179
    YNP
    ZINC000161134876    		 34 C35 H43 Cl N2 O8 InChI=1S/C35H43ClN2O8/c1-
    20(2)16-29-35(42)44-27(22
    (4)31-32(46-31)24-10-7-6-
    8-11-24)12-9-13-30(39)38-
    26(33(40)37-19-21(3)34(41
    )45-29)18-23-14-15-28(43-
    5)25(36)17-23/h6-11,13-15
    ,17,20-22,26-27,29,31-32H
    ,12,16,18-19H2,1-5H3,(H,3
    7,40)(H,38,39)/b13-9+/t21
    -,22+,26+,27+,29+,31-,32-
    /m1/s1;
    PSNOPSMXOBPNNV-XUMGCJJFSA-N    		 C[C@@H]1CNC(=O)[C@@H](NC(=O)/C=C/C[C@H](
    OC(=O)[C@@H](OC1=O)CC(C)C)[C@H](C)[C@@H]
    2[C@H](O2)c3ccccc3)Cc4ccc(c(c4)Cl)OC; CC
    1CNC(=O)C(NC(=O)C=CCC(OC(=O)C(OC1=O)CC(C
    )C)C(C)C2C(O2)c3ccccc3)Cc4ccc(c(c4)Cl)OC
    ; COc1ccc(C[CH]2NC(=O)C=CC[CH](OC(=O)[CH
    ](CC(C)C)OC(=O)[CH](C)CNC2=O)[CH](C)[CH]
    3O[CH]3c4ccccc4)cc1Cl; COc1ccc(C[C@@H]2N
    C(=O)/C=C/C[C@H](OC(=O)[C@H](CC(C)C)OC(=
    O)[C@H](C)CNC2=O)[C@H](C)[C@H]3O[C@@H]3c
    4ccccc4)cc1Cl; COc1ccc(cc1Cl)CC1NC(=O)C=
    CCC(OC(=O)C(OC(=O)C(C)CNC1=O)CC(C)C)C(C)
    C1OC1c1ccccc1    		 Cryptophycin 1;
    (3S,6R,10S,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-{(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl}-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
    43180
    YNQ    		 2 C21 H16 F3 N7 O2 InChI=1S/C21H16F3N7O2/c22
    -21(23,24)20-29-28-15-10-
    30(7-8-31(15)20)19(33)12-
    4-1-3-11(9-12)18-26-14-6-
    2-5-13(17(25)32)16(14)27-
    18/h1-6,9H,7-8,10H2,(H2,2
    5,32)(H,26,27);
    YRWQGHRMQBPXQI-UHFFFAOYSA-N    		 NC(=O)c1cccc2[NH]c(nc12)c1cccc(c1)C(=O)N
    1Cc2nnc(n2CC1)C(F)(F)F; c1cc(cc(c1)C(=O)
    N2CCn3c(nnc3C(F)(F)F)C2)c4[nH]c5cccc(c5n
    4)C(=O)N; NC(=O)c1cccc2[nH]c(nc12)c3cccc
    (c3)C(=O)N4CCn5c(C4)nnc5C(F)(F)F    		 (2P)-2-{3-[(4R)-3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-carbonyl]phenyl}-1H-benzimidazole-4-carboxamide
    43181
    YNS
    CHEMBL4527581    		 1 C22 H28 N8 InChI=1S/C22H28N8/c1-14-1
    1-15(2)13-17(12-14)25-20-
    6-4-5-19(26-20)21-16(3)27
    -28-30(21)18-7-9-29(10-8-
    18)22(23)24/h4-6,11-13,18
    H,7-10H2,1-3H3,(H3,23,24)
    (H,25,26);
    KEWZHLXKQSXXAR-UHFFFAOYSA-N    		 [H]/N=C(\N)/N1CCC(CC1)n2c(c(nn2)C)c3cccc
    (n3)Nc4cc(cc(c4)C)C; Cc1cc(C)cc(Nc2cccc(
    n2)c3n(nnc3C)C4CCN(CC4)C(N)=N)c1; Cc1cc(
    cc(C)c1)Nc1cccc(n1)c1c(C)nnn1C1CCN(CC1)C
    (=N)N; Cc1cc(cc(c1)Nc2cccc(n2)c3c(nnn3C4
    CCN(CC4)C(=N)N)C)C    		 4-{5-[6-(3,5-dimethylanilino)pyridin-2-yl]-4-methyl-1H-1,2,3-triazol-1-yl}piperidine-1-carboximidamide
    43182
    YNT    		 1 C13 H18 Cl N O2 InChI=1S/C13H18ClNO2/c1-9
    -13(16,17-8-12(2,3)15-9)1
    0-5-4-6-11(14)7-10/h4-7,9
    ,15-16H,8H2,1-3H3/t9-,13+
    /m0/s1;
    RCOBKSKAZMVBHT-TVQRCGJNSA-N    		 C[C@H]1[C@@](OCC(N1)(C)C)(c2cccc(c2)Cl)O
    ; C[CH]1NC(C)(C)CO[C]1(O)c2cccc(Cl)c2; C
    [C@@H]1NC(C)(C)CO[C@@]1(O)c2cccc(Cl)c2;
    CC1C(OCC(N1)(C)C)(c2cccc(c2)Cl)O    		 (2~{S},3~{S})-2-(3-chlorophenyl)-3,5,5-trimethyl-morpholin-2-ol;
    Radafaxine
    43183
    YNU
    CHEMBL1095097
    DB00700
    ZINC000003985982    		 1 C24 H30 O6 InChI=1S/C24H30O6/c1-21-7
    -4-14(25)10-13(21)11-15(2
    0(27)28-3)19-16-5-8-23(9-
    6-18(26)30-23)22(16,2)12-
    17-24(19,21)29-17/h10,15-
    17,19H,4-9,11-12H2,1-3H3/
    t15-,16+,17-,19+,21+,22+,
    23-,24-/m1/s1;
    JUKPWJGBANNWMW-VWBFHTRKSA-N    		 C[C@]12CCC(=O)C=C1C[C@H]([C@@H]3[C@]24[C
    @H](O4)C[C@]5([C@H]3CC[C@@]56CCC(=O)O6)C
    )C(=O)OC; COC(=O)[CH]1CC2=CC(=O)CC[C]2(C
    )[C]34O[CH]3C[C]5(C)[CH](CC[C]56CCC(=O)O
    6)[CH]14; CC12CCC(=O)C=C1CC(C3C24C(O4)CC
    5(C3CCC56CCC(=O)O6)C)C(=O)OC; COC(=O)[C@
    @H]1CC2=CC(=O)CC[C@]2(C)[C@@]34O[C@@H]3C
    [C@@]5(C)[C@@H](CC[C@@]56CCC(=O)O6)[C@H]
    14    		 eplerenone
    43184
    YNV
    CHEMBL4863362    		 1 C42 H60 O4 InChI=1S/C42H60O4/c1-39-1
    7-13-29(43)23-27(39)21-25
    (37-31-9-11-35(45)41(31,3
    )19-15-33(37)39)7-5-6-8-2
    6-22-28-24-30(44)14-18-40
    (28,2)34-16-20-42(4)32(38
    (26)34)10-12-36(42)46/h5-
    6,23-26,31-38,45-46H,7-22
    H2,1-4H3/b6-5-/t25-,26-,3
    1+,32+,33+,34+,35+,36+,37
    +,38+,39+,40+,41+,42+/m1/
    s1;
    FKJMMUCCAVJSJW-HKNCNPFKSA-N    		 O=C1CCC2(C)C3CCC4(C)C(O)CCC4C3C(CC2=C1)C
    \C=C/CC1CC2=CC(=O)CCC2(C)C2CCC3(C)C(CCC3
    O)C21; CC12CCC3C(C1CCC2O)C(CC4=CC(=O)CCC
    34C)CC=CCC5CC6=CC(=O)CCC6(C7C5C8CCC(C8(C
    C7)C)O)C; C[C@]12CC[C@H]3[C@H]([C@@H]1CC
    [C@@H]2O)[C@@H](CC4=CC(=O)CC[C@]34C)C/C=
    C\C[C@@H]5CC6=CC(=O)CC[C@@]6([C@@H]7[C@@
    H]5[C@@H]8CC[C@@H]([C@]8(CC7)C)O)C; C[C]
    12CC[CH]3[CH]([CH](CC=CC[CH]4CC5=CC(=O)C
    C[C]5(C)[CH]6CC[C]7(C)[CH](O)CC[CH]7[CH]
    46)CC8=CC(=O)CC[C]38C)[CH]1CC[CH]2O; C[C
    @]12CC[C@H]3[C@@H]([C@H](C\C=C/C[C@@H]4C
    C5=CC(=O)CC[C@]5(C)[C@H]6CC[C@]7(C)[C@@H
    ](O)CC[C@H]7[C@H]46)CC8=CC(=O)CC[C@]38C)
    [C@@H]1CC[C@@H]2O    		 17alpha-hydroxy-7alpha-[(2Z)-4-(17beta-hydroxy-3-oxo-8alpha-androst-4-en-7beta-yl)but-2-en-1-yl]-8alpha,10alpha,13alpha,14beta-androst-4-en-3-one
    43185
    YNW    		 1 C22 H18 Cl N3 O2 InChI=1S/C22H18ClN3O2/c1-
    13-7-8-16(18(23)9-13)15-1
    0-17(21(27)28)20-19(11-15
    )25-22(26-20)24-12-14-5-3
    -2-4-6-14/h2-11H,12H2,1H3
    ,(H,27,28)(H2,24,25,26);
    MAEATACLGJZGNP-UHFFFAOYSA-N    		 Cc1ccc(c(c1)Cl)c2cc(c3c(c2)[nH]c(n3)NCc4
    ccccc4)C(=O)O; Cc1ccc(c(Cl)c1)c2cc3[nH]c
    (NCc4ccccc4)nc3c(c2)C(O)=O; O=C(O)c1cc(c
    c2[NH]c(nc12)NCc1ccccc1)c1ccc(C)cc1Cl    		 (6M)-2-(benzylamino)-6-(2-chloro-4-methylphenyl)-1H-benzimidazole-4-carboxylic acid
    43186
    YNY    		 1 C30 H28 N8 O7 InChI=1S/C30H28N8O7/c1-42
    -20-6-13-5-16(35-22(13)26
    (44-3)25(20)43-2)29(40)38
    -10-14(9-37-12-34-27(31)2
    4-28(37)33-11-32-24)21-15
    -7-17(30(41)45-4)36-23(15
    )19(39)8-18(21)38/h5-8,11
    -12,14,35-36,39H,9-10,31H
    2,1-4H3/t14-/m1/s1;
    AZHBDEJKEVQJNC-CQSZACIVSA-N    		 COc1cc2cc([NH]c2c(OC)c1OC)C(=O)N1CC(CN2C
    =NC(N)=C3N=CN=C32)c2c1cc(O)c1[NH]c(cc12)
    C(=O)OC; COc1cc2cc([nH]c2c(c1OC)OC)C(=O)
    N3C[C@H](c4c3cc(c5c4cc([nH]5)C(=O)OC)O)C
    n6cnc(c-7ncnc67)N; COc1cc2cc([nH]c2c(c1O
    C)OC)C(=O)N3CC(c4c3cc(c5c4cc([nH]5)C(=O)
    OC)O)Cn6cnc(c-7ncnc67)N; COC(=O)c1[nH]c2
    c(O)cc3N(C[C@@H](Cn4cnc(N)c5ncnc45)c3c2c
    1)C(=O)c6[nH]c7c(c6)cc(OC)c(OC)c7OC; COC
    (=O)c1[nH]c2c(O)cc3N(C[CH](Cn4cnc(N)c5nc
    nc45)c3c2c1)C(=O)c6[nH]c7c(c6)cc(OC)c(OC
    )c7OC    		 methyl (8R)-8-{[(4P)-6-amino-3H-purin-3-yl]methyl}-4-hydroxy-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate
    43187
    YNZ    		 6 C17 H23 N5 O2 S2 InChI=1S/C17H23N5O2S2/c1-
    9-12(10-8-25-14(20-10)17(
    2,3)4)26-15(19-9)21-16(24
    )22-7-5-6-11(22)13(18)23/
    h8,11H,5-7H2,1-4H3,(H2,18
    ,23)(H,19,21,24)/t11-/m0/
    s1;
    HBPXWEPKNBHKAX-NSHDSACASA-N    		 Cc1c(sc(n1)NC(=O)N2CCCC2C(=O)N)c3csc(n3)
    C(C)(C)C; Cc1c(sc(n1)NC(=O)N2CCC[C@H]2C(
    =O)N)c3csc(n3)C(C)(C)C; Cc1nc(NC(=O)N2CC
    C[CH]2C(N)=O)sc1c3csc(n3)C(C)(C)C; Cc1nc
    (NC(=O)N2CCC[C@H]2C(N)=O)sc1c3csc(n3)C(C
    )(C)C; CC(C)(C)c1nc(cs1)c1sc(NC(=O)N2CCC
    C2C(N)=O)nc1C    		 (2S)-N~1~-[(4P)-2-tert-butyl-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]pyrrolidine-1,2-dicarboxamide
    43188
    YO1
    CHEMBL4436496    		 1 C24 H20 N10 O4 S4 InChI=1S/C24H20N10O4S4/c2
    5-19-13-20(26)22(32-30-16
    -3-7-18(8-4-16)42(37,38)3
    4-24-28-10-12-40-24)14-21
    (19)31-29-15-1-5-17(6-2-1
    5)41(35,36)33-23-27-9-11-
    39-23/h1-14H,25-26H2,(H,2
    7,33)(H,28,34)/b31-29+,32
    -30+;
    BZLWMRWTRRMORD-JWTBXLROSA-N    		 c1c(ccc(c1)S(=O)(=O)Nc2sccn2)/N=N/c3c(cc
    (c(c3)/N=N/c4ccc(cc4)S(=O)(=O)Nc5sccn5)N
    )N; c1cc(ccc1N=Nc2cc(c(cc2N)N)N=Nc3ccc(c
    c3)S(=O)(=O)Nc4nccs4)S(=O)(=O)Nc5nccs5;
    Nc1cc(N)c(cc1N=Nc2ccc(cc2)[S](=O)(=O)Nc3
    sccn3)N=Nc4ccc(cc4)[S](=O)(=O)Nc5sccn5;
    O=S(=O)(Nc1nccs1)c1ccc(/N=N/c2cc(/N=N/c3
    ccc(cc3)S(=O)(=O)Nc3nccs3)c(N)cc2N)cc1    		 4-(2-{2,4-diamino-5-[2-(4-{[(2E)-1,3-thiazolidin-2-ylidene]sulfamoyl}phenyl)hydrazinyl]phenyl}hydrazinyl)-N-[(2S)-1,3-thiazolidin-2-yl]benzene-1-sulfonamide;
    NSC86314;
    NSC-86314
    43189
    YO3    		 0 C21 H19 N2 O InChI=1S/C21H19N2O/c1-22-
    15-14-16(17-9-3-4-10-18(1
    7)22)8-7-13-21-23(2)19-11
    -5-6-12-20(19)24-21/h3-15
    H,1-2H3/q+1;
    VHMUTYCKXYROKA-UHFFFAOYSA-N    		 C[n+]1c2ccccc2oc1C=CC=C3C=CN(c4c3cccc4)C
    ; CN1C=C\C(=C/C=C/c2oc3ccccc3[n+]2C)c4cc
    ccc14; C[n+]1c2ccccc2oc1/C=C/C=C/3\C=CN(
    c4c3cccc4)C; CN1C=CC(=CC=Cc2oc3ccccc3[n+
    ]2C)c4ccccc14; CN2C=CC(c1c2cccc1)=[C@H][
    C@H]=[C@H]c3[n+](c4c(o3)cccc4)C    		 YO3-biotin;
    3-methyl-2-[(1E,3E)-3-(1-methylquinolin-4(1H)-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium
    43190
    YO4    		 4 C27 H32 N2 O4 InChI=1S/C27H32N2O4/c1-16
    -14-20(18(3)28-22-9-7-6-8
    -19(22)26(31)32)24-21(15-
    16)23(30)17(2)25(33-24)29
    -12-10-27(4,5)11-13-29/h6
    -9,14-15,18,28H,10-13H2,1
    -5H3,(H,31,32)/t18-/m1/s1;
    WTFFQZJMEWAKGP-GOSISDBHSA-N    		 Cc1cc2c(c(c1)[C@@H](C)Nc3ccccc3C(=O)O)OC
    (=C(C2=O)C)N4CCC(CC4)(C)C; Cc1cc2c(c(c1)
    C(C)Nc3ccccc3C(=O)O)OC(=C(C2=O)C)N4CCC(C
    C4)(C)C; C[C@@H](Nc1ccccc1C(O)=O)c2cc(C)
    cc3C(=O)C(=C(Oc23)N4CCC(C)(C)CC4)C; O=C(
    O)c1ccccc1NC(C)c1cc(C)cc2c1OC(=C(C)C2=O)
    N1CCC(C)(C)CC1; C[CH](Nc1ccccc1C(O)=O)c2
    cc(C)cc3C(=O)C(=C(Oc23)N4CCC(C)(C)CC4)C    		 2-({(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxo-4H-1-benzopyran-8-yl]ethyl}amino)benzoic acid
    43191
    YO5
    ZINC000080898227    		 1 C7 H15 O8 P InChI=1S/C7H15O8P/c8-1-3-
    5(9)7(11)6(10)4(15-3)2-16
    (12,13)14/h3-11H,1-2H2,(H
    2,12,13,14)/t3-,4+,5-,6+,
    7+/m1/s1;
    XRMRHVWWWWFMKR-UOYQFSTFSA-N    		 OC[CH]1O[CH](C[P](O)(O)=O)[CH](O)[CH](O)
    [CH]1O; C(C1C(C(C(C(O1)CP(=O)(O)O)O)O)O)
    O; C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1
    )CP(=O)(O)O)O)O)O)O; O=P(O)(O)CC1OC(C(O)
    C(O)C1O)CO; OC[C@H]1O[C@@H](C[P](O)(O)=O
    )[C@H](O)[C@@H](O)[C@@H]1O    		 (1R)-1,5-anhydro-1-(phosphonomethyl)-D-glucitol;
    Beta-1 phosphonomethylene-D-glucopyranose
    43192
    YO6    		 2 C11 H9 F N2 O2 S InChI=1S/C11H9FN2O2S/c12-
    7-1-3-8(4-2-7)13-11-14-9(
    6-17-11)5-10(15)16/h1-4,6
    H,5H2,(H,13,14)(H,15,16);
    DKMOQDZYPOFTDL-UHFFFAOYSA-N    		 c1cc(ccc1Nc2nc(cs2)CC(=O)O)F; OC(=O)Cc1c
    sc(Nc2ccc(F)cc2)n1; O=C(O)Cc1csc(Nc2ccc(
    F)cc2)n1    		 [2-(4-fluoroanilino)-1,3-thiazol-4-yl]acetic acid
    43193
    YO7    		 12 C17 H27 N5 O17 P2 InChI=1S/C17H27N5O17P2/c1
    8-17-20-13-6(14(30)21-17)
    19-3-22(13)15-10(28)7(25)
    5(36-15)2-35-40(31,32)39-
    41(33,34)38-16-11(29)8(26
    )9(27)12(37-16)4(24)1-23/
    h3-5,7-12,15-16,23-29H,1-
    2H2,(H,31,32)(H,33,34)(H3
    ,18,20,21,30)/t4-,5-,7-,8
    -,9-,10-,11+,12+,15-,16-/
    m1/s1;
    HRUXIQZFNLQZQA-GVGRRHNDSA-N    		 c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O
    C4C(C(C(C(O4)C(CO)O)O)O)O)O)O)N=C(NC2=O)
    N; NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO
    [P](O)(=O)O[P](O)(=O)O[C@H]4O[C@@H]([C@H
    ](O)CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H](
    O)[C@H]3O; c1nc2c(n1[C@H]3[C@@H]([C@@H](
    [C@H](O3)COP(=O)(O)OP(=O)(O)O[C@@H]4[C@H
    ]([C@@H]([C@H]([C@@H](O4)[C@@H](CO)O)O)O
    )O)O)O)N=C(NC2=O)N; NC1=Nc2c(ncn2C2OC(CO
    P(=O)(O)OP(=O)(O)OC3OC(C(O)C(O)C3O)C(O)C
    O)C(O)C2O)C(=O)N1; NC1=Nc2n(cnc2C(=O)N1)
    [CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[CH]4
    O[CH]([CH](O)CO)[CH](O)[CH](O)[CH]4O)[CH
    ](O)[CH]3O    		 [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4R,5R,6S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl dihydrogen diphosphate (non-preferred name)
    43194
    YO9    		 1 C23 H17 N7 O InChI=1S/C23H17N7O/c1-14-
    10-17(4-3-9-24)11-15(2)20
    (14)30-21-19(28-23(30)31)
    13-26-22(29-21)27-18-7-5-
    16(12-25)6-8-18/h3-8,10-1
    1,13H,1-2H3,(H,28,31)(H,2
    6,27,29)/b4-3+;
    NSCZUKITHKGKLS-ONEGZZNKSA-N    		 Cc1cc(cc(c1N2c3c(cnc(n3)Nc4ccc(cc4)C#N)N
    C2=O)C)C=CC#N; Cc1cc(cc(c1N2c3c(cnc(n3)N
    c4ccc(cc4)C#N)NC2=O)C)/C=C/C#N; N#Cc1ccc
    (cc1)Nc1ncc2NC(=O)N(c2n1)c1c(C)cc(\C=C\C
    #N)cc1C; Cc1cc(/C=C/C#N)cc(C)c1N2C(=O)Nc
    3cnc(Nc4ccc(cc4)C#N)nc23; Cc1cc(C=CC#N)c
    c(C)c1N2C(=O)Nc3cnc(Nc4ccc(cc4)C#N)nc23    		 4-[(9-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}-8-oxo-8,9-dihydro-7H-purin-2-yl)amino]benzonitrile
    43195
    YOA    		 1 C25 H44 N9 O12 P S3 InChI=1S/C25H44N9O12PS3/c
    1-25(2,10-45-47(40,41)42)
    20(38)23(39)29-4-3-16(35)
    28-5-6-49-15(13(26)8-48)9
    -50(43,44)33-7-14-18(36)1
    9(37)24(46-14)34-12-32-17
    -21(27)30-11-31-22(17)34/
    h11-15,18-20,24,33,36-38,
    48H,3-10,26H2,1-2H3,(H,28
    ,35)(H,29,39)(H2,27,30,31
    )(H2,40,41,42)/t13-,14+,1
    5-,18+,19+,20-,24+/m0/s1;
    DMSHVJWQIKPFOK-DROAMXOMSA-N    		 CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)
    NCCS[CH](C[S](=O)(=O)NC[CH]1O[CH]([CH](O
    )[CH]1O)n2cnc3c(N)ncnc23)[CH](N)CS; CC(C
    )(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(CS(=O
    )(=O)NCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)C(C
    S)N)O; CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC
    (=O)NCCS[C@@H](CS(=O)(=O)NC[C@@H]1[C@H](
    [C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)[C@H]
    (CS)N)O; CC(C)(CO[P](O)(O)=O)[C@@H](O)C(
    =O)NCCC(=O)NCCS[C@@H](C[S](=O)(=O)NC[C@H
    ]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc
    23)[C@@H](N)CS; O=P(O)(O)OCC(C)(C)C(O)C(
    =O)NCCC(=O)NCCSC(CS(=O)(=O)NCC1OC(n2cnc3
    c(N)ncnc32)C(O)C1O)C(N)CS    		 5'-{[(2R,3S)-3-amino-2-({2-[(N-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-beta-alanyl)amino]ethyl}sulfanyl)-4-sulfanylbutane-1-sulfonyl]amino}-5'-deoxyadenosine
    43196
    YOB    		 2 C20 H19 Cl N6 O InChI=1S/C20H19ClN6O/c1-2
    -3-16-11-18(28)27-20(24-1
    6)25-19(26-27)23-12-15-10
    -14(4-5-17(15)21)13-6-8-2
    2-9-7-13/h4-11H,2-3,12H2,
    1H3,(H2,23,24,25,26);
    OUVJXYIQXHPUSJ-UHFFFAOYSA-N    		 CCCC1=CC(=O)n2c(nc(n2)NCc3cc(ccc3Cl)c4cc
    ncc4)N1; CCCC1=CC(=O)n2nc(NCc3cc(ccc3Cl)
    c4ccncc4)nc2N1; Clc1ccc(cc1CNc1nc2NC(=CC
    (=O)n2n1)CCC)c1ccncc1    		 (8S)-2-({[2-chloro-5-(pyridin-4-yl)phenyl]methyl}amino)-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
    43197
    YOD    		 2 C25 H36 N2 O S InChI=1S/C25H36N2OS/c1-29
    -17-23-11-18-12-24(14-23,
    19-5-3-2-4-6-19)16-25(13-
    18,15-23)22(28)27-21-9-7-
    20(26)8-10-21/h2-6,18,20-
    21H,7-17,26H2,1H3,(H,27,2
    8)/t18-,20-,21-,23-,24+,2
    5-/m0/s1;
    DETLZYCOWYAPEH-ONOIFOFISA-N    		 CSC[C@@]12C[C@H]3C[C@@](C1)(C[C@](C3)(C2
    )C(=O)NC4CCC(CC4)N)c5ccccc5; O=C(NC1CCC(
    N)CC1)C12CC3CC(CC(CSC)(C3)C1)(C2)c1ccccc
    1; CSCC12CC3CC(C1)(CC(C3)(C2)C(=O)NC4CCC
    (CC4)N)c5ccccc5; CSC[C]12C[CH]3C[C](C1)(
    C[C](C3)(C2)c4ccccc4)C(=O)N[CH]5CC[CH](N
    )CC5; CSC[C@]12C[C@@H]3C[C@](C1)(C[C@@](
    C3)(C2)c4ccccc4)C(=O)N[C@H]5CC[C@H](N)CC
    5    		 (1R,3S,5S,7S)-N-[(1r,4R)-4-aminocyclohexyl]-3-[(methylsulfanyl)methyl]-5-phenyladamantane-1-carboxamide
    43198
    YOF
    CHEMBL1236909
    DB04436
    ZINC000000119457    		 23 C9 H10 F N O3 InChI=1S/C9H10FNO3/c10-6-
    3-5(1-2-8(6)12)4-7(11)9(1
    3)14/h1-3,7,12H,4,11H2,(H
    ,13,14)/t7-/m0/s1;
    VIIAUOZUUGXERI-ZETCQYMHSA-N    		 N[CH](Cc1ccc(O)c(F)c1)C(O)=O; c1cc(c(cc1
    CC(C(=O)O)N)F)O; N[C@@H](Cc1ccc(O)c(F)c1
    )C(O)=O; Fc1cc(ccc1O)CC(C(=O)O)N; c1cc(c
    (cc1C[C@@H](C(=O)O)N)F)O    		 3-FLUOROTYROSINE
    43199
    YOG
    CHEMBL3182200
    ZINC000032840817    		 2 C21 H40 O4 InChI=1S/C21H40O4/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-17-21(24)25-20(18
    -22)19-23/h9-10,20,22-23H
    ,2-8,11-19H2,1H3/b10-9-;
    UPWGQKDVAURUGE-KTKRTIGZSA-N    		 CCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)CO; CCCCC
    CCCC=CCCCCCCCC(=O)OC(CO)CO; CCCCCCCC\C=C
    /CCCCCCCC(=O)OC(CO)CO; O(C(CO)CO)C(=O)CC
    CCCCC[C@H]=CCCCCCCCC    		 1,3-dihydroxypropan-2-yl (9Z)-octadec-9-enoate
    43200
    YOH    		 1 C25 H44 N6 O2 InChI=1S/C25H44N6O2/c1-30
    (2)16-12-8-7-10-14-26-24-
    20-18-22(32-5)23(33-6)19-
    21(20)28-25(29-24)27-15-1
    1-9-13-17-31(3)4/h18-19H,
    7-17H2,1-6H3,(H2,26,27,28
    ,29);
    LJBDNFUYQUHYOX-UHFFFAOYSA-N    		 COc1cc2nc(NCCCCCN(C)C)nc(NCCCCCCN(C)C)c2
    cc1OC; CN(C)CCCCCCNc1c2cc(c(cc2nc(n1)NCC
    CCCN(C)C)OC)OC; CN(C)CCCCCCNc1nc(nc2cc(O
    C)c(cc21)OC)NCCCCCN(C)C    		 N~4~-[6-(dimethylamino)hexyl]-N~2~-[5-(dimethylamino)pentyl]-6,7-dimethoxyquinazoline-2,4-diamine
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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