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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
    34001
    QUW
    CHEMBL4101122
    ZINC000263620641    		 2 C21 H22 F2 N4 O4 InChI=1S/C21H22F2N4O4/c22
    -14-6-5-13(16(23)9-14)11-
    26-20(29)17-18(24)15-8-12
    (4-2-1-3-7-28)10-25-19(15
    )27(31)21(17)30/h5-6,8-10
    ,28,31H,1-4,7,11,24H2,(H,
    26,29);
    KDSNFIUIIYYHGI-UHFFFAOYSA-N    		 c1cc(c(cc1F)F)CNC(=O)C2=C(c3cc(cnc3N(C2=
    O)O)CCCCCO)N; NC1=C(C(=O)NCc2ccc(F)cc2F)
    C(=O)N(O)c3ncc(CCCCCO)cc13    		 4-azanyl-N-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-oxidanylidene-6-(5-oxidanylpentyl)-1,8-naphthyridine-3-carboxamide
    34002
    QUX
    CHEMBL450129
    ZINC000087530705    		 4 C51 H101 N O8 InChI=1S/C51H101NO8/c1-3-
    5-7-9-11-13-15-17-18-19-2
    0-21-22-23-24-25-26-27-29
    -31-33-35-37-39-47(55)52-
    43(40-41-45-49(57)51(59)5
    0(58)46(42-53)60-45)48(56
    )44(54)38-36-34-32-30-28-
    16-14-12-10-8-6-4-2/h43-4
    6,48-51,53-54,56-59H,3-42
    H2,1-2H3,(H,52,55)/t43-,4
    4+,45+,46+,48-,49-,50-,51
    +/m0/s1;
    BNYLLEHBKIGJHB-XHSUSRKPSA-N    		 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CC[C
    H]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](O)
    [CH](O)CCCCCCCCCCCCCC; CCCCCCCCCCCCCCCCC
    CCCCCCCCC(=O)N[C@@H](CC[C@@H]1[C@@H]([C@
    H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H]
    (CCCCCCCCCCCCCC)O)O; CCCCCCCCCCCCCCCCCCC
    CCCCCCC(=O)N[C@@H](CC[C@H]1O[C@H](CO)[C@
    H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCC
    CCCCCCCCCCC; CCCCCCCCCCCCCCCCCCCCCCCCCC(
    =O)NC(CCC1C(C(C(C(O1)CO)O)O)O)C(C(CCCCCC
    CCCCCCCC)O)O    		 N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonadecan-3-yl]hexacosanamide
    34003
    QUY
    CHEMBL1738881
    ZINC000150345270    		 2 C57 H104 N2 O9 InChI=1S/C57H104N2O9/c1-3
    -5-7-9-11-13-15-17-18-19-
    20-21-22-23-24-25-26-27-2
    9-31-33-35-40-44-50(61)59
    -48(51(62)49(60)43-39-34-
    32-30-28-16-14-12-10-8-6-
    4-2)46-67-57-54(65)52(63)
    53(64)55(68-57)56(66)58-4
    5-47-41-37-36-38-42-47/h3
    6-38,41-42,48-49,51-55,57
    ,60,62-65H,3-35,39-40,43-
    46H2,1-2H3,(H,58,66)(H,59
    ,61)/t48-,49+,51-,52-,53+
    ,54+,55-,57-/m0/s1;
    VILJJKVIHWALNM-YERUKUFISA-N    		 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO
    [C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(
    =O)NCc2ccccc2)[C@H](O)[C@H](O)CCCCCCCCCC
    CCCC; CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@
    @H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1
    )C(=O)NCc2ccccc2)O)O)O)[C@@H]([C@@H](CCC
    CCCCCCCCCCC)O)O; CCCCCCCCCCCCCCCCCCCCCCC
    CCC(=O)N[CH](CO[CH]1O[CH]([CH](O)[CH](O)
    [CH]1O)C(=O)NCc2ccccc2)[CH](O)[CH](O)CCC
    CCCCCCCCCCC; CCCCCCCCCCCCCCCCCCCCCCCCCC(
    =O)NC(COC1C(C(C(C(O1)C(=O)NCc2ccccc2)O)O
    )O)C(C(CCCCCCCCCCCCCC)O)O    		 (2S,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxy-octadecoxy]-3,4,5-trihydroxy-N-(phenylmethyl)oxane-2-carboxamide
    34004
    QUZ
    CHEMBL301359
    ZINC000000160344    		 2 C8 H6 N2 InChI=1S/C8H6N2/c1-2-4-8-
    7(3-1)5-9-6-10-8/h1-6H;
    JWVCLYRUEFBMGU-UHFFFAOYSA-N    		 c1ccc2c(c1)cncn2; n2c1c(cccc1)cnc2; c1cc
    c2ncncc2c1    		 quinazoline
    34005
    QV0    		 2 C22 H19 Cl N2 O2 InChI=1S/C22H19ClN2O2/c23
    -16-6-7-20-18(12-16)22(9-
    11-27-20)8-3-10-25(21(22)
    26)19-14-24-13-15-4-1-2-5
    -17(15)19/h1-2,4-7,12-14H
    ,3,8-11H2/t22-/m1/s1;
    SVWQDFXKODKDNW-JOCHJYFZSA-N    		 Clc1ccc2OCCC3(CCCN(C3=O)c3cncc4ccccc43)c
    2c1; Clc1ccc2OCC[C]3(CCCN(C3=O)c4cncc5cc
    ccc45)c2c1; c1ccc2c(c1)cncc2N3CCC[C@@]4(
    C3=O)CCOc5c4cc(cc5)Cl; Clc1ccc2OCC[C@]3(
    CCCN(C3=O)c4cncc5ccccc45)c2c1; c1ccc2c(c
    1)cncc2N3CCCC4(C3=O)CCOc5c4cc(cc5)Cl    		 (3'R)-6-chloro-1'-(isoquinolin-4-yl)-2,3-dihydrospiro[[1]benzopyran-4,3'-piperidin]-2'-one
    34006
    QV1    		 1 C14 H14 N2 O5 InChI=1S/C14H14N2O5/c1-7-
    5-16(6-9(7)13(18)19)12(17
    )8-3-2-4-10-11(8)21-14(20
    )15-10/h2-4,7,9H,5-6H2,1H
    3,(H,15,20)(H,18,19)/t7-,
    9-/m1/s1;
    TZMSGRKICMJVLM-VXNVDRBHSA-N    		 C[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c2cccc3c2O
    C(=O)N3; C[CH]1CN(C[CH]1C(O)=O)C(=O)c2cc
    cc3NC(=O)Oc23; CC1CN(CC1C(=O)O)C(=O)c2cc
    cc3c2OC(=O)N3; C[C@@H]1CN(C[C@H]1C(O)=O)
    C(=O)c2cccc3NC(=O)Oc23; O=C(O)C1CN(CC1C)
    C(=O)c1cccc2NC(=O)Oc12    		 (3S,4S)-4-methyl-1-(2-oxo-2,3-dihydro-1,3-benzoxazole-7-carbonyl)pyrrolidine-3-carboxylic acid
    34007
    QV2
    CHEMBL1347128
    ZINC000006498864    		 7 C19 H20 N4 O2 InChI=1S/C19H20N4O2/c24-1
    4-8-5-7-13-16(14)19(10-3-
    4-11-19)23-17(20-13)22-18
    -21-12-6-1-2-9-15(12)25-1
    8/h1-2,6,9H,3-5,7-8,10-11
    H2,(H2,20,21,22,23);
    FDNVTCDQGOVLPM-UHFFFAOYSA-N    		 O=C1CCCC2=C1C3(CCCC3)N=C(N2)Nc4oc5ccccc5
    n4; c1ccc2c(c1)nc(o2)NC3=NC4(CCCC4)C5=C(
    N3)CCCC5=O    		 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one
    34008
    QV3    		 1 C26 H21 Cl F4 N6 O4 InChI=1S/C26H21ClF4N6O4/c
    1-3-19(25(40)33-14-5-6-15
    (24(32)39)18(28)9-14)36-1
    1-21(41-2)17(10-23(36)38)
    16-8-13(27)4-7-20(16)37-1
    2-22(34-35-37)26(29,30)31
    /h4-12,19H,3H2,1-2H3,(H2,
    32,39)(H,33,40)/t19-/m0/s
    1;
    XYWIPYBIIRTJMM-IBGZPJMESA-N    		 CCC(C(=O)Nc1ccc(c(c1)F)C(=O)N)N2C=C(C(=C
    C2=O)c3cc(ccc3n4cc(nn4)C(F)(F)F)Cl)OC; C
    C[C@@H](C(=O)Nc1ccc(c(c1)F)C(=O)N)N2C=C(
    C(=CC2=O)c3cc(ccc3n4cc(nn4)C(F)(F)F)Cl)O
    C; CC[C@H](N1C=C(OC)C(=CC1=O)c2cc(Cl)ccc
    2n3cc(nn3)C(F)(F)F)C(=O)Nc4ccc(C(N)=O)c(
    F)c4; CC[CH](N1C=C(OC)C(=CC1=O)c2cc(Cl)c
    cc2n3cc(nn3)C(F)(F)F)C(=O)Nc4ccc(C(N)=O)
    c(F)c4    		 4-[[(2~{S})-2-[4-[5-chloranyl-2-[4-(trifluoromethyl)-1,2,3-triazol-1-yl]phenyl]-5-methoxy-2-oxidanylidene-pyridin-1-yl]butanoyl]amino]-2-fluoranyl-benzamide;
    Asundexian
    34009
    QV4
    ZINC000263621053    		 1 C31 H53 N O23 InChI=1S/C31H53NO23/c1-7-
    13(16(39)21(44)28(48)49-7
    )32-9-2-8(3-33)25(18(41)1
    4(9)37)53-30-23(46)19(42)
    27(11(5-35)51-30)55-31-24
    (47)20(43)26(12(6-36)52-3
    1)54-29-22(45)17(40)15(38
    )10(4-34)50-29/h2,7,9-48H
    ,3-6H2,1H3/t7-,9+,10-,11-
    ,12-,13-,14+,15-,16+,17+,
    18-,19-,20-,21-,22-,23-,2
    4-,25-,26-,27-,28+,29-,30
    -,31-/m1/s1;
    SPMGVWYYOZMEBD-NPPSNIQKSA-N    		 C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1
    N[C@H]2C=C(CO)[C@@H](O[C@H]3O[C@H](CO)[C
    @@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@
    H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[
    C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O;
    C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1N[CH]2C
    =C(CO)[CH](O[CH]3O[CH](CO)[CH](O[CH]4O[C
    H](CO)[CH](O[CH]5O[CH](CO)[CH](O)[CH](O)
    [CH]5O)[CH](O)[CH]4O)[CH](O)[CH]3O)[CH](
    O)[CH]2O; CC1C(C(C(C(O1)O)O)O)NC2C=C(C(C
    (C2O)O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO
    )OC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)CO; C[C@
    @H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)N[
    C@H]2C=C([C@H]([C@@H]([C@H]2O)O)O[C@@H]3
    [C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@@H]4
    [C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@@H]5
    [C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)
    O)O)O)CO; O(C3C(OC(OC2C(=CC(NC1C(OC(O)C(
    O)C1O)C)C(O)C2O)CO)C(O)C3O)CO)C5OC(C(OC4
    OC(CO)C(O)C(O)C4O)C(O)C5O)CO    		 4,6-dideoxy-4-{[(1S,4R,5R,6S)-4-{[alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose
    34010
    QV5
    CHEMBL4762949    		 1 C22 H24 Cl F N4 O2 InChI=1S/C22H24ClFN4O2/c1
    -12(2)30-19-9-13(28-7-5-2
    6-6-8-28)3-4-14(19)20-15-
    10-16(23)17(24)11-18(15)2
    7-21(20)22(25)29/h3-4,9-1
    2,26-27H,5-8H2,1-2H3,(H2,
    25,29);
    MOVJBOWCKBGZHU-UHFFFAOYSA-N    		 CC(C)Oc1cc(ccc1c2c([nH]c3cc(F)c(Cl)cc23)
    C(N)=O)N4CCNCC4; CC(C)Oc1cc(ccc1c2c3cc(c
    (cc3[nH]c2C(=O)N)F)Cl)N4CCNCC4    		 5-chloranyl-6-fluoranyl-3-(4-piperazin-1-yl-2-propan-2-yloxy-phenyl)-1~{H}-indole-2-carboxamide
    34011
    QV6
    ZINC000066166424    		 1 C31 H28 N2 O8 S2 InChI=1S/C31H28N2O8S2/c1-
    15-12-16(2)25(42(36,37)38
    )14-24(15)32-22-10-11-23(
    27-26(22)29(34)20-8-6-7-9
    -21(20)30(27)35)33-28-17(
    3)13-18(4)31(19(28)5)43(3
    9,40)41/h6-14,32-33H,1-5H
    3,(H,36,37,38)(H,39,40,41
    );
    WWMZMGAHGSMSEO-UHFFFAOYSA-N    		 Cc1cc(C)c(cc1Nc2ccc(Nc3c(C)cc(C)c(c3C)[S
    ](O)(=O)=O)c4C(=O)c5ccccc5C(=O)c24)[S](O
    )(=O)=O; Cc1cc(c(cc1Nc2ccc(c3c2C(=O)c4cc
    ccc4C3=O)Nc5c(cc(c(c5C)S(=O)(=O)O)C)C)S(
    =O)(=O)O)C; O=S(=O)(O)c1cc(c(cc1C)C)Nc4c
    3C(=O)c2ccccc2C(=O)c3c(cc4)Nc5c(cc(c(c5C
    )S(=O)(=O)O)C)C    		 3-({4-[(2,4-dimethyl-5-sulfophenyl)amino]-9,10-dioxo-9,10-dihydroanthracen-1-yl}amino)-2,4,6-trimethylbenzenesulfonic acid
    34012
    QV7
    ZINC000169289742    		 7 C22 H16 N4 O13 S4 InChI=1S/C22H16N4O13S4/c2
    7-22-20(43(37,38)39)10-12
    -9-16(41(31,32)33)6-7-17(
    12)21(22)26-25-18-8-3-14(
    11-19(18)42(34,35)36)24-2
    3-13-1-4-15(5-2-13)40(28,
    29)30/h1-11,27H,(H,28,29,
    30)(H,31,32,33)(H,34,35,3
    6)(H,37,38,39)/b24-23+,26
    -25+;
    KMNTUASVUKNVJS-QSZPNPOGSA-N    		 c1cc(ccc1/N=N/c2ccc(c(c2)S(=O)(=O)O)/N=N
    /c3c4ccc(cc4cc(c3O)S(=O)(=O)O)S(=O)(=O)O
    )S(=O)(=O)O; c1cc(ccc1N=Nc2ccc(c(c2)S(=O
    )(=O)O)N=Nc3c4ccc(cc4cc(c3O)S(=O)(=O)O)S
    (=O)(=O)O)S(=O)(=O)O; O=S(=O)(O)c4ccc(/N
    =N/c3ccc(/N=N/c2c1c(cc(cc1)S(=O)(=O)O)cc
    (c2O)S(=O)(=O)O)c(c3)S(=O)(=O)O)cc4; Oc1
    c(cc2cc(ccc2c1N=Nc3ccc(cc3[S](O)(=O)=O)N
    =Nc4ccc(cc4)[S](O)(=O)=O)[S](O)(=O)=O)[S
    ](O)(=O)=O    		 3-hydroxy-4-[(E)-{2-sulfo-4-[(E)-(4-sulfophenyl)diazenyl]phenyl}diazenyl]naphthalene-2,7-disulfonic acid;
    Ponceau S
    34013
    QV8
    ZINC000066166427    		 1 C20 H13 N O5 S InChI=1S/C20H13NO5S/c22-1
    9-14-8-4-5-9-15(14)20(23)
    18-16(19)10-13(27(24,25)2
    6)11-17(18)21-12-6-2-1-3-
    7-12/h1-11,21H,(H,24,25,2
    6);
    AAKZMFOUEBXRTE-UHFFFAOYSA-N    		 O[S](=O)(=O)c1cc(Nc2ccccc2)c3C(=O)c4cccc
    c4C(=O)c3c1; c1ccc(cc1)Nc2cc(cc3c2C(=O)c
    4ccccc4C3=O)S(=O)(=O)O; O=S(=O)(O)c3cc2C
    (=O)c1ccccc1C(=O)c2c(c3)Nc4ccccc4    		 9,10-dioxo-4-(phenylamino)-9,10-dihydroanthracene-2-sulfonic acid;
    Acid blue 25
    34014
    QV9    		 2 C19 H15 Cl N2 O InChI=1S/C19H15ClN2O/c20-
    15-6-3-5-13(10-15)17-8-9-
    22(19(17)23)18-12-21-11-1
    4-4-1-2-7-16(14)18/h1-7,1
    0-12,17H,8-9H2/t17-/m1/s1;
    RNKBROMGPBKNFK-QGZVFWFLSA-N    		 c1ccc2c(c1)cncc2N3CC[C@@H](C3=O)c4cccc(c
    4)Cl; Clc1cccc(c1)[CH]2CCN(C2=O)c3cncc4c
    cccc34; c1ccc2c(c1)cncc2N3CCC(C3=O)c4ccc
    c(c4)Cl; Clc1cccc(c1)C1CCN(c2cncc3ccccc2
    3)C1=O; Clc1cccc(c1)[C@H]2CCN(C2=O)c3cnc
    c4ccccc34    		 (3R)-3-(3-chlorophenyl)-1-(isoquinolin-4-yl)pyrrolidin-2-one
    34015
    QVA    		 0 C7 H11 N O7 S InChI=1S/C7H11NO7S/c8-2(5
    (10)11)1-16-4(7(14)15)3(9
    )6(12)13/h2-4,9H,1,8H2,(H
    ,10,11)(H,12,13)(H,14,15)
    /t2-,3-,4-/m0/s1;
    OTRWRAMGLYHJPZ-HZLVTQRSSA-N    		 N[CH](CS[CH]([CH](O)C(O)=O)C(O)=O)C(O)=O
    ; C(C(C(=O)O)N)SC(C(C(=O)O)O)C(=O)O; C([
    C@@H](C(=O)O)N)S[C@@H]([C@@H](C(=O)O)O)C
    (=O)O; N[C@@H](CS[C@@H]([C@H](O)C(O)=O)C
    (O)=O)C(O)=O; NC(CSC(C(O)=O)C(O)C(O)=O)C
    (O)=O    		 (2S,3R)-2-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-3-hydroxybutanedioic acid
    34016
    QVB
    CHEMBL4796852    		 1 C18 H16 Cl F N2 O2 InChI=1S/C18H16ClFN2O2/c1
    -9(2)24-15-6-4-3-5-10(15)
    16-11-7-12(19)13(20)8-14(
    11)22-17(16)18(21)23/h3-9
    ,22H,1-2H3,(H2,21,23);
    CNUHFUPIGPUPON-UHFFFAOYSA-N    		 CC(C)Oc1ccccc1c2c3cc(c(cc3[nH]c2C(=O)N)F
    )Cl; CC(C)Oc1ccccc1c2c([nH]c3cc(F)c(Cl)c
    c23)C(N)=O    		 5-chloranyl-6-fluoranyl-3-(2-propan-2-yloxyphenyl)-1~{H}-indole-2-carboxamide
    34017
    QVC    		 1 C15 H11 N5 O InChI=1S/C15H11N5O/c1-9-1
    9-15(21-20-9)10-2-5-16-13
    (8-10)11-3-6-17-14-12(11)
    4-7-18-14/h2-8H,1H3,(H,17
    ,18);
    DUKMUYCXRFBQQS-UHFFFAOYSA-N    		 Cc1nc(on1)c1cc(ncc1)c1ccnc2[NH]ccc21; Cc
    1noc(n1)c2ccnc(c2)c3ccnc4[nH]ccc34; Cc1n
    c(on1)c2ccnc(c2)c3ccnc4c3cc[nH]4    		 (4P)-4-[(4M)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1H-pyrrolo[2,3-b]pyridine
    34018
    QVE
    ZINC000584905658    		 11 C12 H10 N2 O5 InChI=1S/C12H10N2O5/c13-7
    -3-1-2-6-9(19-5-10(15)16)
    4-8(12(17)18)14-11(6)7/h1
    -4H,5,13H2,(H,15,16)(H,17
    ,18);
    ISBWTKCQKHNORE-UHFFFAOYSA-N    		 Nc1cccc2c(OCC(O)=O)cc(nc12)C(O)=O; c1cc2
    c(cc(nc2c(c1)N)C(=O)O)OCC(=O)O    		 8-azanyl-4-(2-hydroxy-2-oxoethyloxy)quinoline-2-carboxylic acid
    34019
    QVG    		 2 C19 H13 Cl F2 N2 O2 InChI=1S/C19H13ClF2N2O2/c
    20-15-6-14-12(3-4-26-18(1
    4)7-16(15)22)19(25)24-17-
    9-23-8-10-1-2-11(21)5-13(
    10)17/h1-2,5-9,12H,3-4H2,
    (H,24,25)/t12-/m1/s1;
    VPVQGEOZXDRIEP-GFCCVEGCSA-N    		 Fc1ccc2cncc(NC(=O)[C@@H]3CCOc4cc(F)c(Cl)
    cc34)c2c1; Fc1ccc2cncc(NC(=O)[CH]3CCOc4c
    c(F)c(Cl)cc34)c2c1; Fc1cc2c(cc1)cncc2NC(
    =O)C1CCOc2cc(F)c(Cl)cc21; c1cc2cncc(c2cc
    1F)NC(=O)[C@@H]3CCOc4c3cc(c(c4)F)Cl; c1c
    c2cncc(c2cc1F)NC(=O)C3CCOc4c3cc(c(c4)F)C
    l    		 (4R)-6-chloro-7-fluoro-N-(6-fluoroisoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
    34020
    QVI    		 1 C24 H29 N7 O2 InChI=1S/C24H29N7O2/c25-1
    5-17-6-8-19(9-7-17)23(32)
    27-21(14-16-4-2-1-3-5-16)
    24(33)26-20-12-10-18(11-1
    3-20)22-28-30-31-29-22/h1
    -5,10-13,17,19,21H,6-9,14
    -15,25H2,(H,26,33)(H,27,3
    2)(H,28,29,30,31)/t17-,19
    -,21-/m0/s1;
    WBOJRNOJLPGFJX-CUWPLCDZSA-N    		 NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc2ccc
    cc2)C(=O)Nc3ccc(cc3)c4[nH]nnn4; c1ccc(cc
    1)CC(C(=O)Nc2ccc(cc2)c3[nH]nnn3)NC(=O)C4
    CCC(CC4)CN; c1ccc(cc1)C[C@@H](C(=O)Nc2cc
    c(cc2)c3[nH]nnn3)NC(=O)C4CCC(CC4)CN; NC[
    CH]1CC[CH](CC1)C(=O)N[CH](Cc2ccccc2)C(=O
    )Nc3ccc(cc3)c4[nH]nnn4    		 4-(aminomethyl)-~{N}-[(2~{S})-1-oxidanylidene-3-phenyl-1-[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]amino]propan-2-yl]cyclohexane-1-carboxamide
    34021
    QVJ    		 2 C23 H22 Cl N3 O4 InChI=1S/C23H22ClN3O4/c1-
    25-21(28)13-30-14-23(8-9-
    31-20-7-6-16(24)10-18(20)
    23)22(29)27-19-12-26-11-1
    5-4-2-3-5-17(15)19/h2-7,1
    0-12H,8-9,13-14H2,1H3,(H,
    25,28)(H,27,29)/t23-/m0/s
    1;
    ZVIGUBNCYLIRDY-QHCPKHFHSA-N    		 CNC(=O)COC[C]1(CCOc2ccc(Cl)cc12)C(=O)Nc3
    cncc4ccccc34; CNC(=O)COC[C@]1(CCOc2ccc(C
    l)cc12)C(=O)Nc3cncc4ccccc34; CNC(=O)COC[
    C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3ccc
    c4; CNC(=O)COCC1(CCOc2ccc(Cl)cc21)C(=O)N
    c1cncc2ccccc21; CNC(=O)COCC1(CCOc2c1cc(c
    c2)Cl)C(=O)Nc3cncc4c3cccc4    		 (4R)-6-chloro-N-(isoquinolin-4-yl)-4-{[2-(methylamino)-2-oxoethoxy]methyl}-3,4-dihydro-2H-1-benzopyran-4-carboxamide
    34022
    QVK
    CHEMBL4744483
    ZINC000002571516    		 1 C15 H11 Cl N2 O InChI=1S/C15H11ClN2O/c16-
    10-6-7-12-11(8-10)13(14(1
    8-12)15(17)19)9-4-2-1-3-5
    -9/h1-8,18H,(H2,17,19);
    ASGAHGHLFFGPBN-UHFFFAOYSA-N    		 NC(=O)c1[nH]c2ccc(Cl)cc2c1c3ccccc3; c1cc
    c(cc1)c2c3cc(ccc3[nH]c2C(=O)N)Cl    		 5-chloranyl-3-phenyl-1~{H}-indole-2-carboxamide
    34023
    QVL    		 2 C11 H11 N7 O InChI=1S/C11H11N7O/c1-6-4
    -12-9-8(6)3-7(5-13-9)10(1
    9)18(2)11-14-16-17-15-11/
    h3-5H,1-2H3,(H,12,13)(H,1
    4,15,16,17);
    CHQWAWHCQBTQEW-UHFFFAOYSA-N    		 CN(C(=O)c1cnc2[nH]cc(C)c2c1)c3[nH]nnn3;
    Cc1c[nH]c2c1cc(cn2)C(=O)N(C)c3[nH]nnn3;
    O=C(N(C)c1nnn[NH]1)c1cc2c(C)c[NH]c2nc1    		 N,3-dimethyl-N-(1H-tetrazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
    34024
    QVM
    ZINC000096014233    		 4 C22 H30 O2 InChI=1S/C22H30O2/c1-17(9
    -6-7-14-23)10-8-11-18(2)1
    2-13-21-19(3)15-20(24)16-
    22(21,4)5/h6-14,20,24H,15
    -16H2,1-5H3/b7-6+,10-8+,1
    3-12+,17-9+,18-11+/t20-/m
    1/s1;
    BCNPTKKIVMTZFO-UWYNECTCSA-N    		 CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=O)C(C
    )(C)C[C@H](O)C1; CC1=C(C(C[C@@H](C1)O)(C
    )C)/C=C/C(=C/C=C/C(=C/C=C/C=O)/C)/C; CC1
    =C(C=CC(C)=CC=CC(C)=CC=CC=O)C(C)(C)C[CH]
    (O)C1; C1(C(=C(CC(O)C1)C)\C=C\C(\C)=C\C=
    C\C(=C\C=C\C=O)C)(C)C; CC1=C(C(CC(C1)O)(
    C)C)C=CC(=CC=CC(=CC=CC=O)C)C    		 (2E,4E,6E,8E,10E)-11-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-5,9-dimethylundeca-2,4,6,8,10-pentaenal
    34025
    QVN    		 1 C14 H16 O5 InChI=1S/C14H16O5/c15-12(
    14(18)19)9-11(13(16)17)8-
    4-7-10-5-2-1-3-6-10/h1-3,
    5-6,11H,4,7-9H2,(H,16,17)
    (H,18,19)/t11-/m0/s1;
    JBXWROHAFLSAHP-NSHDSACASA-N    		 OC(=O)[C@@H](CCCc1ccccc1)CC(=O)C(O)=O; c
    1ccc(cc1)CCC[C@@H](CC(=O)C(=O)O)C(=O)O;
    c1ccc(cc1)CCCC(CC(=O)C(=O)O)C(=O)O; OC(=
    O)[CH](CCCc1ccccc1)CC(=O)C(O)=O    		 3-(3-phenylpropyl)-2-oxoglutarate;
    (4~{S})-2-oxidanylidene-4-(3-phenylpropyl)pentanedioic acid
    34026
    QVO    		 1 C22 H14 Cl N7 O3 InChI=1S/C22H14ClN7O3/c23
    -14-3-1-2-13(8-14)16-9-19
    (32)30(17-10-24-22(33)20(
    16)17)11-18(31)25-15-6-4-
    12(5-7-15)21-26-28-29-27-
    21/h1-10H,11H2,(H,25,31)(
    H,26,27,28,29);
    CVJXJRQOGUBNPR-UHFFFAOYSA-N    		 c1cc(cc(c1)Cl)C2=CC(=O)N(C3=C2C(=O)N=C3)
    CC(=O)Nc4ccc(cc4)c5[nH]nnn5; Clc1cccc(c1
    )C2=CC(=O)N(CC(=O)Nc3ccc(cc3)c4[nH]nnn4)
    C5=C2C(=O)N=C5    		 2-[4-(3-chlorophenyl)-2,5-bis(oxidanylidene)pyrrolo[3,4-b]pyridin-1-yl]-~{N}-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]ethanamide
    34027
    QVP    		 2 C19 H17 N O2 S InChI=1S/C19H17NO2S/c21-1
    9(22)18-17(15-11-5-2-6-12
    -15)20-16(23-18)13-7-10-1
    4-8-3-1-4-9-14/h1-6,8-9,1
    1-12H,7,10,13H2,(H,21,22);
    WWFYLUZIXCVYBZ-UHFFFAOYSA-N    		 c3c(c2c(C(O)=O)sc(CCCc1ccccc1)n2)cccc3;
    c1ccc(cc1)CCCc2nc(c(s2)C(=O)O)c3ccccc3;
    OC(=O)c1sc(CCCc2ccccc2)nc1c3ccccc3    		 4-phenyl-2-(3-phenylpropyl)-1,3-thiazole-5-carboxylic acid
    34028
    QVQ    		 1 C8 H10 O5 InChI=1S/C8H10O5/c9-6(8(1
    2)13)4-1-2-5(3-4)7(10)11/
    h4-5H,1-3H2,(H,10,11)(H,1
    2,13)/t4-,5+/m0/s1;
    BFOGQMGXPDGPQE-CRCLSJGQSA-N    		 OC(=O)[CH]1CC[CH](C1)C(=O)C(O)=O; C1CC(C
    C1C(=O)C(=O)O)C(=O)O; C1C[C@H](C[C@H]1C(
    =O)C(=O)O)C(=O)O; OC(=O)[C@@H]1CC[C@@H](
    C1)C(=O)C(O)=O    		 3-(carboxycarbonyl)cyclopentane-1-carboxylic acid;
    (1~{R},3~{S})-3-(carboxycarbonyl)cyclopentane-1-carboxylic acid
    34029
    QVR    		 24 C12 H15 N5 O3 InChI=1S/C12H15N5O3/c1-2-
    3-6-8(18)9(19)12(20-6)17-
    5-16-7-10(13)14-4-15-11(7
    )17/h2-6,8-9,12,18-19H,1H
    3,(H2,13,14,15)/b3-2+/t6-
    ,8-,9-,12-/m1/s1;
    UYHMWDPUDJRZGB-JVINVVEESA-N    		 C/C=C/[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc
    3c2ncnc3N)O)O; CC=CC1C(C(C(O1)n2cnc3c2nc
    nc3N)O)O; CC=C[CH]1O[CH]([CH](O)[CH]1O)n
    2cnc3c(N)ncnc23; C/C=C/[C@H]1O[C@H]([C@H
    ](O)[C@@H]1O)n2cnc3c(N)ncnc23    		 (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[(~{E})-prop-1-enyl]oxolane-3,4-diol
    34030
    QVS    		 12 C10 H8 N2 O3 InChI=1S/C10H8N2O3/c11-6-
    3-1-2-5-8(13)4-7(10(14)15
    )12-9(5)6/h1-4H,11H2,(H,1
    2,13)(H,14,15);
    KZBXAHDVCSOKJO-UHFFFAOYSA-N    		 Nc1cccc2c(O)cc(nc12)C(O)=O; c1cc2c(cc(nc
    2c(c1)N)C(=O)O)O    		 8-azanyl-4-oxidanyl-quinoline-2-carboxylic acid
    34031
    QVT    		 1 C7 H10 O5 InChI=1S/C7H10O5/c1-2-4(6
    (9)10)3-5(8)7(11)12/h4H,2
    -3H2,1H3,(H,9,10)(H,11,12
    )/t4-/m0/s1;
    RLMBQTSJQCNDCM-BYPYZUCNSA-N    		 CC[C@@H](CC(=O)C(=O)O)C(=O)O; CC[CH](CC(
    =O)C(O)=O)C(O)=O; CC[C@@H](CC(=O)C(O)=O)
    C(O)=O; CCC(CC(=O)C(=O)O)C(=O)O    		 4-ethyl-2-oxoglutarate;
    (2~{S})-2-ethyl-4-oxidanylidene-pentanedioic acid
    34032
    QVU    		 1 C18 H14 Cl2 N4 O InChI=1S/C18H14Cl2N4O/c19
    -14-5-13-12(2-4-23-16(13)
    6-15(14)20)18(25)24-17-9-
    22-8-10-7-21-3-1-11(10)17
    /h1,3,5-9,12,23H,2,4H2,(H
    ,24,25)/t12-/m1/s1;
    RQFXRLLVVUPDMA-GFCCVEGCSA-N    		 Clc1cc2c(cc1Cl)NCCC2C(=O)Nc1cncc2cnccc21
    ; c1cncc2c1c(cnc2)NC(=O)[C@@H]3CCNc4c3cc
    (c(c4)Cl)Cl; Clc1cc2NCC[CH](C(=O)Nc3cncc
    4cnccc34)c2cc1Cl; c1cncc2c1c(cnc2)NC(=O)
    C3CCNc4c3cc(c(c4)Cl)Cl; Clc1cc2NCC[C@@H]
    (C(=O)Nc3cncc4cnccc34)c2cc1Cl    		 (4R)-6,7-dichloro-N-(2,7-naphthyridin-4-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
    34033
    QVV    		 2 C23 H25 N9 O5 InChI=1S/C23H25N9O5/c1-23
    (2,31-22(36)37-10-13-6-4-
    3-5-7-13)21-29-14(16(33)2
    0(35)30-21)19(34)25-8-9-3
    2-12-28-15-17(24)26-11-27
    -18(15)32/h3-7,11-12,33H,
    8-10H2,1-2H3,(H,25,34)(H,
    31,36)(H2,24,26,27)(H,29,
    30,35);
    MEMCKKGWXCKHJK-UHFFFAOYSA-N    		 CC(C)(NC(OCc1ccccc1)=O)C2=NC(=C(C(N2)=O)
    O)C(NCCn4c3ncnc(c3nc4)N)=O; CC(C)(C1=NC(
    =C(C(=O)N1)O)C(=O)NCCn2cnc3c2ncnc3N)NC(=
    O)OCc4ccccc4; CC(C)(NC(=O)OCc1ccccc1)C2=
    NC(=C(O)C(=O)N2)C(=O)NCCn3cnc4c(N)ncnc34    		 benzyl [2-(4-{[2-(6-amino-9H-purin-9-yl)ethyl]carbamoyl}-5-hydroxy-6-oxo-1,6-dihydropyrimidin-2-yl)propan-2-yl]carbamate;
    SJ000988248
    34034
    QVW    		 1 C8 H12 O5 InChI=1S/C8H12O5/c1-2-3-5
    (4-6(9)10)7(11)8(12)13/h5
    H,2-4H2,1H3,(H,9,10)(H,12
    ,13)/t5-/m0/s1;
    RICKOBMVUQRAMO-YFKPBYRVSA-N    		 CCC[C@@H](CC(O)=O)C(=O)C(O)=O; CCC[C@@H]
    (CC(=O)O)C(=O)C(=O)O; CCCC(CC(=O)O)C(=O)
    C(=O)O; CCC[CH](CC(O)=O)C(=O)C(O)=O    		 3-propyl-2-oxoglutarate;
    (3~{S})-2-oxidanylidene-3-propyl-pentanedioic acid
    34035
    QVX    		 1 C22 H19 N3 O4 InChI=1S/C22H19N3O4/c26-1
    9-5-1-4-16-17(19)11-18(22
    (28)29)20(16)25-21(27)13-
    6-8-14(9-7-13)24-15-3-2-1
    0-23-12-15/h1-10,12,18,20
    ,24,26H,11H2,(H,25,27)(H,
    28,29)/t18-,20+/m0/s1;
    PYDRNAYFUJBXAX-AZUAARDMSA-N    		 c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc(cc3)Nc4cc
    cnc4)C(=O)O; OC(=O)[CH]1Cc2c(O)cccc2[CH]
    1NC(=O)c3ccc(Nc4cccnc4)cc3; c1cc2c(c(c1)
    O)C[C@@H]([C@@H]2NC(=O)c3ccc(cc3)Nc4cccn
    c4)C(=O)O; O=C(O)C1Cc2c(cccc2O)C1NC(=O)c
    1ccc(cc1)Nc1cccnc1; OC(=O)[C@H]1Cc2c(O)c
    ccc2[C@H]1NC(=O)c3ccc(Nc4cccnc4)cc3    		 (1S,2S)-4-hydroxy-1-{4-[(pyridin-3-yl)amino]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid
    34036
    QVY
    CHEMBL4548068    		 8 C15 H16 N2 O2 InChI=1S/C15H16N2O2/c18-1
    4-8-19-6-5-12(14)15-11-4-
    2-1-3-10(11)13-7-16-9-17(
    13)15/h1-4,7,9,12,14-15,1
    8H,5-6,8H2/t12-,14-,15-/m
    1/s1;
    WENBZVXOQQBSHR-BPLDGKMQSA-N    		 c1ccc2c(c1)-c3cncn3C2C4CCOCC4O; O[CH]1CO
    CC[CH]1[CH]2n3cncc3c4ccccc24; c1ccc2c(c1
    )-c3cncn3[C@H]2[C@@H]4CCOC[C@H]4O; c23C(
    C1C(COCC1)O)n4c(c2cccc3)cnc4; O[C@@H]1CO
    CC[C@H]1[C@@H]2n3cncc3c4ccccc24    		 1,5-anhydro-2,3-dideoxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-D-threo-pentitol
    34037
    QVZ    		 1 C21 H20 O5 InChI=1S/C21H20O5/c1-21(2
    )16-6-4-3-5-14(16)15-8-7-
    12(10-17(15)21)9-13(11-18
    (22)23)19(24)20(25)26/h3-
    8,10,13H,9,11H2,1-2H3,(H,
    22,23)(H,25,26)/t13-/m0/s
    1;
    VBQHCGIHMLAMOB-ZDUSSCGKSA-N    		 CC1(C)c2ccccc2c3ccc(C[CH](CC(O)=O)C(=O)C
    (O)=O)cc13; CC1(c2ccccc2-c3c1cc(cc3)CC(C
    C(=O)O)C(=O)C(=O)O)C; CC1(C)c2ccccc2c3cc
    c(C[C@@H](CC(O)=O)C(=O)C(O)=O)cc13; CC1(
    c2ccccc2-c3c1cc(cc3)C[C@@H](CC(=O)O)C(=O
    )C(=O)O)C    		 3-((9,9-dimethyl-9H-fluoren-2-yl)methyl)-2-oxoglutarate;
    (3~{S})-3-[(9,9-dimethylfluoren-2-yl)methyl]-2-oxidanylidene-pentanedioic acid
    34038
    QW0    		 1 C21 H16 Cl2 N10 O InChI=1S/C21H16Cl2N10O/c2
    2-13-3-5-16(33-10-26-31-3
    2-33)11(7-13)2-6-18(34)25
    -9-17-27-19(20(23)28-17)1
    2-1-4-14-15(8-12)29-30-21
    (14)24/h1-8,10H,9H2,(H,25
    ,34)(H,27,28)(H3,24,29,30
    )/b6-2+;
    JWIWXNMAPDVMPI-QHHAFSJGSA-N    		 c1cc2c(cc1c3c(nc([nH]3)CNC(=O)C=Cc4cc(cc
    c4n5cnnn5)Cl)Cl)[nH]nc2N; Nc1n[nH]c2cc(c
    cc12)c3[nH]c(CNC(=O)/C=C/c4cc(Cl)ccc4n5c
    nnn5)nc3Cl; Nc1n[nH]c2cc(ccc12)c3[nH]c(C
    NC(=O)C=Cc4cc(Cl)ccc4n5cnnn5)nc3Cl; c1cc
    2c(cc1c3c(nc([nH]3)CNC(=O)/C=C/c4cc(ccc4
    n5cnnn5)Cl)Cl)[nH]nc2N    		 (~{E})-~{N}-[[5-(3-azanyl-1~{H}-indazol-6-yl)-4-chloranyl-1~{H}-imidazol-2-yl]methyl]-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enamide
    34039
    QW1    		 2 C20 H17 Cl N4 O2 InChI=1S/C20H17ClN4O2/c21
    -14-6-5-13-10-25(20(22)27
    )11-17(16(13)7-14)19(26)2
    4-18-9-23-8-12-3-1-2-4-15
    (12)18/h1-9,17H,10-11H2,(
    H2,22,27)(H,24,26)/t17-/m
    1/s1;
    PVUJOYSOOMMEIC-QGZVFWFLSA-N    		 c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc(
    cc4)Cl)C(=O)N; NC(=O)N1C[CH](C(=O)Nc2cnc
    c3ccccc23)c4cc(Cl)ccc4C1; NC(=O)N1Cc2ccc
    (Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21; NC(=O)
    N1C[C@@H](C(=O)Nc2cncc3ccccc23)c4cc(Cl)c
    cc4C1; c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3c
    c(cc4)Cl)C(=O)N    		 (4S)-6-chloro-N~4~-(isoquinolin-4-yl)-3,4-dihydroisoquinoline-2,4(1H)-dicarboxamide
    34040
    QW2
    ZINC000036448586    		 1 C8 H12 O5 InChI=1S/C8H12O5/c1-2-3-5
    (7(10)11)4-6(9)8(12)13/h5
    H,2-4H2,1H3,(H,10,11)(H,1
    2,13)/t5-/m0/s1;
    UDAAPTAXECGGON-YFKPBYRVSA-N    		 CCC[C@@H](CC(=O)C(O)=O)C(O)=O; CCC[CH](C
    C(=O)C(O)=O)C(O)=O; CCC[C@@H](CC(=O)C(=O
    )O)C(=O)O; CCCC(CC(=O)C(=O)O)C(=O)O    		 (4~{S})-2-oxidanylidene-4-propyl-pentanedioic acid
    34041
    QW3    		 1 C21 H21 N3 O6 InChI=1S/C21H21N3O6/c25-1
    6-3-1-2-12-14(16)9-15(20(
    28)29)18(12)24-19(27)13-7
    -6-11(8-17(13)26)23-21(30
    )22-10-4-5-10/h1-3,6-8,10
    ,15,18,25-26H,4-5,9H2,(H,
    24,27)(H,28,29)(H2,22,23,
    30)/t15-,18+/m1/s1;
    WXQXNCDNVPQRNY-QAPCUYQASA-N    		 c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc(cc3O)NC(=
    O)NC4CC4)C(=O)O; OC(=O)[CH]1Cc2c(O)cccc2
    [CH]1NC(=O)c3ccc(NC(=O)NC4CC4)cc3O; OC(=
    O)[C@@H]1Cc2c(O)cccc2[C@@H]1NC(=O)c3ccc(
    NC(=O)NC4CC4)cc3O; O=C(NC1CC1)Nc1ccc(c(O
    )c1)C(=O)NC1c2cccc(O)c2CC1C(=O)O; c1cc2c
    (c(c1)O)C[C@H]([C@H]2NC(=O)c3ccc(cc3O)NC
    (=O)NC4CC4)C(=O)O    		 (1R,2R)-1-[4-(cyclopropylcarbamamido)-2-hydroxybenzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
    34042
    QW4    		 0 C21 H19 N2 O S InChI=1S/C21H19N2OS/c1-15
    (24)14-23-19-9-5-6-10-20(
    19)25-21(23)13-16-11-12-2
    2(2)18-8-4-3-7-17(16)18/h
    3-13H,14H2,1-2H3/q+1;
    MNJLWFGXGDINRC-UHFFFAOYSA-N    		 CC(=O)C[n+]1c2ccccc2sc1C=C3C=CN(c4c3cccc
    4)C; CC(=O)C[n+]1c2ccccc2sc1/C=C/3\C=CN(
    c4c3cccc4)C; CN1C=CC(=Cc2sc3ccccc3[n+]2C
    C(C)=O)c4ccccc14; C=3N(C)c4ccccc4\C(=C\c
    1[n+](CC(C)=O)c2c(s1)cccc2)C=3; CN1C=C\C
    (=C/c2sc3ccccc3[n+]2CC(C)=O)c4ccccc14    		 2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-3-(2-oxopropyl)-1,3-benzothiazol-3-ium
    34043
    QW5    		 1 C16 H13 Cl N2 O2 InChI=1S/C16H13ClN2O2/c1-
    21-11-4-2-3-9(7-11)14-12-
    8-10(17)5-6-13(12)19-15(1
    4)16(18)20/h2-8,19H,1H3,(
    H2,18,20);
    INZGVMONFMTZEK-UHFFFAOYSA-N    		 COc1cccc(c1)c2c3cc(ccc3[nH]c2C(=O)N)Cl;
    COc1cccc(c1)c2c([nH]c3ccc(Cl)cc23)C(N)=O    		 5-chloranyl-3-(3-methoxyphenyl)-1~{H}-indole-2-carboxamide
    34044
    QW6    		 1 C28 H28 Cl N3 O6 InChI=1S/C28H28ClN3O6/c1-
    37-25-16-32(26(33)14-23(2
    5)22-12-19(29)8-5-18(22)1
    5-30)24(13-21-4-2-3-11-38
    -21)27(34)31-20-9-6-17(7-
    10-20)28(35)36/h5-10,12,2
    1,24H,2-4,11,13-14,16H2,1
    H3,(H,31,34)(H,35,36)/t21
    -,24-/m0/s1;
    XPOJHDGTOPIBNZ-URXFXBBRSA-N    		 COC1=C(CC(=O)N(C1)[C@@H](C[C@@H]2CCCCO2)
    C(=O)Nc3ccc(cc3)C(O)=O)c4cc(Cl)ccc4C#N;
    COC1=C(CC(=O)N(C1)[C@@H](C[C@@H]2CCCCO2)
    C(=O)Nc3ccc(cc3)C(=O)O)c4cc(ccc4C#N)Cl;
    COC1=C(CC(=O)N(C1)C(CC2CCCCO2)C(=O)Nc3cc
    c(cc3)C(=O)O)c4cc(ccc4C#N)Cl; COC1=C(CC(
    =O)N(C1)[CH](C[CH]2CCCCO2)C(=O)Nc3ccc(cc
    3)C(O)=O)c4cc(Cl)ccc4C#N    		 4-[[(2~{S})-2-[4-(5-chloranyl-2-cyano-phenyl)-3-methoxy-6-oxidanylidene-2,5-dihydropyridin-1-yl]-3-[(2~{S})-oxan-2-yl]propanoyl]amino]benzoic acid
    34045
    QW7
    CHEMBL5197819    		 1 C27 H27 Cl2 N3 O InChI=1S/C27H27Cl2N3O/c1-
    17(26-21(28)11-13-25(33-2
    )27(26)29)32-16-31-23-12-
    10-18(15-24(23)32)19-7-3-
    4-8-20(19)22-9-5-6-14-30-
    22/h3-4,7-8,10-13,15-17,2
    2,30H,5-6,9,14H2,1-2H3/t1
    7-,22-/m1/s1;
    YFCMSHPEVDOMQA-VGOFRKELSA-N    		 COc1ccc(Cl)c([CH](C)n2cnc3ccc(cc23)c4ccc
    cc4[CH]5CCCCN5)c1Cl; C[C@H](c1c(ccc(c1Cl
    )OC)Cl)n2cnc3c2cc(cc3)c4ccccc4[C@H]5CCCC
    N5; COc1ccc(Cl)c([C@@H](C)n2cnc3ccc(cc23
    )c4ccccc4[C@H]5CCCCN5)c1Cl; CC(c1c(ccc(c
    1Cl)OC)Cl)n2cnc3c2cc(cc3)c4ccccc4C5CCCCN
    5; CC(c1c(ccc(c1Cl)OC)Cl)n5cnc4ccc(c3c(C
    2NCCCC2)cccc3)cc45    		 1-[(1R)-1-(2,6-dichloro-3-methoxyphenyl)ethyl]-6-{2-[(2R)-piperidin-2-yl]phenyl}-1H-benzimidazole
    34046
    QW8    		 6 C10 H8 O4 InChI=1S/C10H8O4/c11-6-1-
    5-2-7(12)4-9(14)10(5)8(13
    )3-6/h1-4,11-14H;
    BCMKHWMDTMUUSI-UHFFFAOYSA-N    		 c1c2cc(cc(c2c(cc1O)O)O)O; Oc1cc(O)c2c(O)
    cc(O)cc2c1    		 naphthalene-1,3,6,8-tetrol;
    1,3,6,8-tetrahydroxynaphthalene
    34047
    QW9
    CHEMBL4550982    		 4 C22 H21 N3 O4 InChI=1S/C22H21N3O4/c1-12
    -6-5-7-15-19(12)14(10-23-
    15)22-24-11-16(25-22)20(2
    6)13-8-17(27-2)21(29-4)18
    (9-13)28-3/h5-11,23H,1-4H
    3,(H,24,25);
    PDOCIQUPMPPJRM-UHFFFAOYSA-N    		 COc1cc(cc(OC)c1OC)C(=O)c2[nH]c(nc2)c3c[n
    H]c4cccc(C)c34; c1(c(c(OC)cc(c1)C(=O)c2c
    nc(n2)c4c3c(cccc3nc4)C)OC)OC; Cc1cccc2c1
    c(c[nH]2)c3[nH]c(cn3)C(=O)c4cc(c(c(c4)OC
    )OC)OC    		 [2-(4-methyl-1H-indol-3-yl)-1H-imidazol-5-yl](3,4,5-trimethoxyphenyl)methanone
    34048
    QWB
    CHEMBL116794
    ZINC000000293947    		 1 C12 H11 N3 InChI=1S/C12H11N3/c1-2-4-
    12-11(3-1)10(7-14-12)8-15
    -6-5-13-9-15/h1-7,9,14H,8
    H2;
    FRADTKAUXQUOIJ-UHFFFAOYSA-N    		 C(n1ccnc1)c2c[nH]c3ccccc23; c1ccc2c(c1)c
    (c[nH]2)Cn3ccnc3    		 3-(imidazol-1-ylmethyl)-1~{H}-indole;
    Cpd1
    34049
    QWC    		 1 C21 H21 N3 O6 InChI=1S/C21H21N3O6/c25-1
    6-3-1-2-12-14(16)9-15(20(
    28)29)18(12)24-19(27)13-7
    -6-11(8-17(13)26)23-21(30
    )22-10-4-5-10/h1-3,6-8,10
    ,15,18,25-26H,4-5,9H2,(H,
    24,27)(H,28,29)(H2,22,23,
    30)/t15-,18+/m0/s1;
    WXQXNCDNVPQRNY-MAUKXSAKSA-N    		 c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc(cc3O)NC(=
    O)NC4CC4)C(=O)O; c1cc2c(c(c1)O)C[C@@H]([
    C@@H]2NC(=O)c3ccc(cc3O)NC(=O)NC4CC4)C(=O
    )O; OC(=O)[CH]1Cc2c(O)cccc2[CH]1NC(=O)c3
    ccc(NC(=O)NC4CC4)cc3O; O=C(NC1CC1)Nc1ccc
    (c(O)c1)C(=O)NC1c2cccc(O)c2CC1C(=O)O; OC
    (=O)[C@H]1Cc2c(O)cccc2[C@H]1NC(=O)c3ccc(
    NC(=O)NC4CC4)cc3O    		 (1S,2S)-1-[4-(cyclopropylcarbamamido)-2-hydroxybenzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
    34050
    QWE    		 1 C29 H40 N7 O4 S2 InChI=1S/C29H39N7O4S2/c1-
    35(2)24-12-5-10-22-21(24)
    9-6-13-26(22)42(39,40)34-
    23(11-7-16-33-29(30)31)28
    (38)36-18-4-3-8-20(36)14-
    15-25(37)27-32-17-19-41-2
    7/h5-6,9-10,12-13,17,19-2
    0,23,34H,3-4,7-8,11,14-16
    ,18H2,1-2H3,(H4,30,31,33)
    /p+1/t20-,23+/m1/s1;
    KACDHMPRLCAESX-OFNKIYASSA-O    		 O=C(c1nccs1)CCC4N(C(=O)C(NS(=O)(=O)c3c2c
    ccc(N(C)C)c2ccc3)CCCNC(=[NH2+])\N)CCCC4;
    CN(C)c1cccc2c1cccc2S(=O)(=O)NC(CCCNC(=[
    NH2+])N)C(=O)N3CCCCC3CCC(=O)c4nccs4; CN(
    C)c1cccc2c1cccc2S(=O)(=O)N[C@@H](CCCNC(=
    [NH2+])N)C(=O)N3CCCC[C@@H]3CCC(=O)c4nccs
    4; CN(C)c1cccc2c1cccc2[S](=O)(=O)N[CH](C
    CCNC(N)=[NH2+])C(=O)N3CCCC[CH]3CCC(=O)c4
    sccn4; CN(C)c1cccc2c1cccc2[S](=O)(=O)N[C
    @@H](CCCNC(N)=[NH2+])C(=O)N3CCCC[C@@H]3C
    CC(=O)c4sccn4    		 amino{[(4S)-4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)-5-oxo-5-{(2R)-2-[3-oxo-3-(1,3-thiazol-2-yl)propyl]pip eridin-1-yl}pentyl]amino}methaniminium;
    RWJ-50215
    34051
    QWF    		 2 C47 H71 N9 O16 InChI=1S/C47H71N9O16/c57-
    38(28-53-19-21-54(29-40(6
    0)61)23-25-56(31-42(64)65
    )26-24-55(22-20-53)30-41(
    62)63)49-27-33-12-14-34(1
    5-13-33)43(66)50-35(11-6-
    9-32-7-2-1-3-8-32)44(67)4
    8-18-5-4-10-36(45(68)69)5
    1-47(72)52-37(46(70)71)16
    -17-39(58)59/h1-3,6-9,33-
    37H,4-5,10-31H2,(H,48,67)
    (H,49,57)(H,50,66)(H,58,5
    9)(H,60,61)(H,62,63)(H,64
    ,65)(H,68,69)(H,70,71)(H2
    ,51,52,72)/b9-6+/t33-,34-
    ,35-,36-,37-/m0/s1;
    PDXVBYVTYTYYEQ-QMBVCIHYSA-N    		 OC(=O)CC[CH](NC(=O)N[CH](CCCCNC(=O)[CH](
    CC=Cc1ccccc1)NC(=O)[CH]2CC[CH](CC2)CNC(=
    O)CN3CCN(CCN(CCN(CC3)CC(O)=O)CC(O)=O)CC(
    O)=O)C(O)=O)C(O)=O; c1ccc(cc1)/C=C/C[C@@
    H](C(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H]
    (CCC(=O)O)C(=O)O)NC(=O)C2CCC(CC2)CNC(=O)
    CN3CCN(CCN(CCN(CC3)CC(=O)O)CC(=O)O)CC(=O
    )O; c1ccc(cc1)C=CCC(C(=O)NCCCCC(C(=O)O)N
    C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C2CCC(CC2)
    CNC(=O)CN3CCN(CCN(CCN(CC3)CC(=O)O)CC(=O)
    O)CC(=O)O; OC(=O)CC[C@H](NC(=O)N[C@@H](C
    CCCNC(=O)[C@H](C\C=C\c1ccccc1)NC(=O)[C@H
    ]2CC[C@@H](CC2)CNC(=O)CN3CCN(CCN(CCN(CC3
    )CC(O)=O)CC(O)=O)CC(O)=O)C(O)=O)C(O)=O    		 (2~{S})-2-[[(2~{S})-1-oxidanyl-1-oxidanylidene-6-[[(~{E},2~{S})-5-phenyl-2-[[4-[[2-[4,7,10-tris(2-hydroxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoylamino]methyl]cyclohexyl]carbonylamino]pent-4-enoyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid
    34052
    QWG    		 4 C22 H37 N3 O14 S2 InChI=1S/C22H37N3O14S2/c1
    -36-20-17(33)14(30)11(27)
    8(37-20)3-25-2-7(23-24-25
    )5-40-6-10-13(29)16(32)19
    (35)22(39-10)41-21-18(34)
    15(31)12(28)9(4-26)38-21/
    h2,8-22,26-35H,3-6H2,1H3/
    t8-,9-,10-,11-,12+,13-,14
    +,15+,16+,17-,18-,19-,20+
    ,21+,22+/m1/s1;
    NRANZAMORPDRSV-CBEZMCEXSA-N    		 COC1C(C(C(C(O1)Cn2cc(nn2)CSCC3C(C(C(C(O3
    )SC4C(C(C(C(O4)CO)O)O)O)O)O)O)O)O)O; CO[
    C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)Cn2cc
    (nn2)CSC[C@@H]3[C@H]([C@@H]([C@H]([C@@H]
    (O3)S[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)C
    O)O)O)O)O)O)O)O)O)O; CO[CH]1O[CH](Cn2cc(
    CSC[CH]3O[CH](S[CH]4O[CH](CO)[CH](O)[CH]
    (O)[CH]4O)[CH](O)[CH](O)[CH]3O)nn2)[CH](
    O)[CH](O)[CH]1O; CO[C@H]1O[C@H](Cn2cc(CS
    C[C@H]3O[C@@H](S[C@@H]4O[C@H](CO)[C@H](O
    )[C@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@@H]
    3O)nn2)[C@@H](O)[C@H](O)[C@H]1O; n1nn(cc
    1CSCC2C(C(C(C(O2)SC3C(C(C(C(CO)O3)O)O)O)
    O)O)O)CC4C(O)C(O)C(C(OC)O4)O    		 (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-({[(1-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxytetrahydro-2H-pyran-2-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]sulfanyl}methyl)tetrahydro-2H-pyran-2-yl]sulfanyl}tetrahydro-2H-pyran-3,4,5-triol (non-preferred name)
    34053
    QWH    		 1 C10 H13 Br N2 O InChI=1S/C10H13BrN2O/c1-4
    -9(14)13-8-5-6(2)12-7(3)1
    0(8)11/h5H,4H2,1-3H3,(H,1
    2,13,14);
    DVHOKCVJBHJLOQ-UHFFFAOYSA-N    		 CCC(=O)Nc1cc(nc(c1Br)C)C; CCC(=O)Nc1cc(C
    )nc(C)c1Br    		 ~{N}-(3-bromanyl-2,6-dimethyl-pyridin-4-yl)propanamide;
    RA399
    34054
    QWI
    ZINC000095920828    		 1 C20 H24 N6 InChI=1S/C20H24N6/c1-2-4-
    15(5-3-1)16-6-9-25-20(12-
    16)7-10-26(11-8-20)19-17-
    18(22-13-21-17)23-14-24-1
    9/h1-5,13-14,16,25H,6-12H
    2,(H,21,22,23,24)/t16-/m1
    /s1;
    BBLBYIXSHRFYPM-MRXNPFEDSA-N    		 c1ccc(cc1)C2CCNC3(C2)CCN(CC3)c4c5c([nH]c
    n5)ncn4; n5c1c(ncnc1N4CCC3(NCCC(c2ccccc2
    )C3)CC4)nc5; C1C[C@H](CC2(CCN(CC2)c3ncnc
    4[nH]cnc34)N1)c5ccccc5; C1C[CH](CC2(CCN(
    CC2)c3ncnc4[nH]cnc34)N1)c5ccccc5; c1ccc(
    cc1)[C@@H]2CCNC3(C2)CCN(CC3)c4c5c([nH]cn
    5)ncn4    		 6-(4-PHENYL-1,9-DIAZASPIRO[5.5]UNDECAN-9-YL)-9H-PURINE
    34055
    QWJ    		 3 C15 H24 O9 S2 InChI=1S/C15H24O9S2/c1-2-
    3-25-5-7-9(18)11(20)13(22
    )15(24-7)26-14-12(21)10(1
    9)8(17)6(4-16)23-14/h1,6-
    22H,3-5H2/t6-,7-,8+,9-,10
    +,11+,12-,13-,14+,15+/m1/
    s1;
    VMLLJSJIKUKSIE-PHOFNFIUSA-N    		 C#CCSCC1C(C(C(C(O1)SC2C(C(C(C(O2)CO)O)O)
    O)O)O)O; OC[CH]1O[CH](S[CH]2O[CH](CSCC#C
    )[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]
    1O; C#CCSC[C@@H]1[C@H]([C@@H]([C@H]([C@@
    H](O1)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2
    )CO)O)O)O)O)O)O; C1(C(O)C(C(OC1CO)SC2C(C
    (C(C(CSCC#C)O2)O)O)O)O)O; OC[C@H]1O[C@@H
    ](S[C@@H]2O[C@H](CSCC#C)[C@@H](O)[C@H](O
    )[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O    		 6-S-(prop-2-yn-1-yl)-6-thio-beta-D-glucopyranosyl 1-thio-beta-D-galactopyranoside
    34056
    QWK    		 2 C17 H20 N4 O InChI=1S/C17H20N4O/c1-2-1
    6(22)20-17-18-10-14-12-21
    (9-8-15(14)19-17)11-13-6-
    4-3-5-7-13/h3-7,10H,2,8-9
    ,11-12H2,1H3,(H,18,19,20,
    22);
    RKYHRKJGSWFJHW-UHFFFAOYSA-N    		 CCC(=O)Nc1ncc2CN(CCc2n1)Cc3ccccc3; CCC(=
    O)Nc1ncc2c(n1)CCN(C2)Cc3ccccc3    		 ~{N}-[6-(phenylmethyl)-7,8-dihydro-5~{H}-pyrido[4,3-d]pyrimidin-2-yl]propanamide;
    RA303
    34057
    QWL    		 1 C19 H14 Cl2 F N3 O InChI=1S/C19H14Cl2FN3O/c2
    0-15-6-14-12(3-4-24-17(14
    )7-16(15)21)19(26)25-18-9
    -23-8-10-1-2-11(22)5-13(1
    0)18/h1-2,5-9,12,24H,3-4H
    2,(H,25,26)/t12-/m1/s1;
    NUXDKRDLDDGPBW-GFCCVEGCSA-N    		 c1cc2cncc(c2cc1F)NC(=O)C3CCNc4c3cc(c(c4)
    Cl)Cl; c1cc2cncc(c2cc1F)NC(=O)[C@@H]3CCN
    c4c3cc(c(c4)Cl)Cl; Fc1ccc2cncc(NC(=O)[C@
    @H]3CCNc4cc(Cl)c(Cl)cc34)c2c1; Fc1cc2c(c
    c1)cncc2NC(=O)C1CCNc2cc(Cl)c(Cl)cc21; Fc
    1ccc2cncc(NC(=O)[CH]3CCNc4cc(Cl)c(Cl)cc3
    4)c2c1    		 (4R)-6,7-dichloro-N-(6-fluoroisoquinolin-4-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
    34058
    QWM
    CHEMBL4278828    		 3 C19 H23 F3 N6 InChI=1S/C19H23F3N6/c1-10
    (12-6-7-12)23-17-26-16(14
    -4-3-5-15(25-14)19(20,21)
    22)27-18(28-17)24-11(2)13
    -8-9-13/h3-5,10-13H,6-9H2
    ,1-2H3,(H2,23,24,26,27,28
    )/t10-,11-/m1/s1;
    KRSKURCJOGAEOS-GHMZBOCLSA-N    		 CC(C1CC1)Nc2nc(nc(n2)NC(C)C3CC3)c4cccc(n
    4)C(F)(F)F; C[CH](Nc1nc(N[CH](C)C2CC2)nc
    (n1)c3cccc(n3)C(F)(F)F)C4CC4; c4(c2nc(NC
    (C)C1CC1)nc(n2)NC(C3CC3)C)nc(C(F)(F)F)cc
    c4; C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(n1)c
    3cccc(n3)C(F)(F)F)C4CC4; C[C@H](C1CC1)Nc
    2nc(nc(n2)N[C@H](C)C3CC3)c4cccc(n4)C(F)(
    F)F    		 N~2~,N~4~-bis[(1R)-1-cyclopropylethyl]-6-[6-(trifluoromethyl)pyridin-2-yl]-1,3,5-triazine-2,4-diamine
    34059
    QWN    		 3 C5 H2 Br Cl N4 InChI=1S/C5H2BrClN4/c6-2-
    1-3-5(8-4(2)7)10-11-9-3/h
    1H,(H,8,9,10,11);
    SYWLFYJANXIUDW-UHFFFAOYSA-N    		 c1c2c(nc(c1Br)Cl)nn[nH]2; Clc1nc2nn[nH]c
    2cc1Br    		 6-bromanyl-5-chloranyl-1~{H}-[1,2,3]triazolo[4,5-b]pyridine
    34060
    QWO    		 1 C22 H20 N4 O5 S InChI=1S/C22H20N4O5S/c27-
    16-3-1-2-11-13(16)8-14(21
    (29)30)17(11)26-20(28)12-
    6-7-15(18-19(12)32-9-23-1
    8)25-22(31)24-10-4-5-10/h
    1-3,6-7,9-10,14,17,27H,4-
    5,8H2,(H,26,28)(H,29,30)(
    H2,24,25,31)/t14-,17+/m0/
    s1;
    HUIMCJCWKPGPKG-WMLDXEAASA-N    		 c1cc2c(c(c1)O)C[C@@H]([C@@H]2NC(=O)c3ccc
    (c4c3scn4)NC(=O)NC5CC5)C(=O)O; OC(=O)[C@
    H]1Cc2c(O)cccc2[C@H]1NC(=O)c3ccc(NC(=O)N
    C4CC4)c5ncsc35; c1cc2c(c(c1)O)CC(C2NC(=O
    )c3ccc(c4c3scn4)NC(=O)NC5CC5)C(=O)O; OC(
    =O)[CH]1Cc2c(O)cccc2[CH]1NC(=O)c3ccc(NC(
    =O)NC4CC4)c5ncsc35; O=C(O)C1Cc2c(cccc2O)
    C1NC(=O)c1ccc(NC(=O)NC2CC2)c2ncsc12    		 (1S,2S)-1-{[4-(cyclopropylcarbamamido)-1,3-benzothiazole-7-carbonyl]amino}-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
    34061
    QWP
    CHEMBL257619
    DB06810    		 0 C52 H76 O24 InChI=1S/C52H76O24/c1-18-
    29(72-34-14-30(43(58)21(4
    )68-34)73-33-13-28(54)42(
    57)20(3)67-33)12-26-10-25
    -11-27(49(66-9)48(63)41(5
    6)19(2)53)50(47(62)39(25)
    46(61)38(26)40(18)55)76-3
    6-16-31(44(59)23(6)70-36)
    74-35-15-32(45(60)22(5)69
    -35)75-37-17-52(8,65)51(6
    4)24(7)71-37/h10,12,19-24
    ,27-28,30-37,41-45,49-51,
    53-61,64-65H,11,13-17H2,1
    -9H3/t19-,20-,21-,22-,23-
    ,24-,27+,28-,30-,31-,32-,
    33+,34+,35+,36+,37+,41+,4
    2-,43-,44-,45+,49+,50+,51
    -,52+/m1/s1;
    CFCUWKMKBJTWLW-BKHRDMLASA-N    		 C1C(C)(O)C(O)C(C)OC1OC2CC(OC(C2O)C)OC3CC
    (OC(C3O)C)OC4C(Cc5c(C4=O)c(O)c6c(c5)cc(c
    (c6O)C)OC7CC(C(C(O7)C)O)OC8OC(C)C(O)C(C8
    )O)C(C(=O)C(C(C)O)O)OC; CO[C@@H]([C@@H]1
    Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O
    )[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4
    )c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]6C[C@@
    H](O[C@H]7C[C@@H](O[C@H]8C[C@](C)(O)[C@H
    ](O)[C@@H](C)O8)[C@@H](O)[C@@H](C)O7)[C@
    H](O)[C@@H](C)O6)C(=O)[C@@H](O)[C@@H](C)
    O; CO[CH]([CH]1Cc2cc3cc(O[CH]4C[CH](O[CH
    ]5C[CH](O)[CH](O)[CH](C)O5)[CH](O)[CH](C
    )O4)c(C)c(O)c3c(O)c2C(=O)[CH]1O[CH]6C[CH
    ](O[CH]7C[CH](O[CH]8C[C](C)(O)[CH](O)[CH
    ](C)O8)[CH](O)[CH](C)O7)[CH](O)[CH](C)O6
    )C(=O)[CH](O)[CH](C)O; Cc1c(cc2cc3c(c(c2
    c1O)O)C(=O)[C@H]([C@@H](C3)[C@@H](C(=O)[
    C@H]([C@@H](C)O)O)OC)O[C@H]4C[C@H]([C@@H
    ]([C@H](O4)C)O)O[C@H]5C[C@H]([C@H]([C@H]
    (O5)C)O)O[C@H]6C[C@]([C@@H]([C@H](O6)C)O
    )(C)O)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O)
    O[C@H]8C[C@H]([C@@H]([C@H](O8)C)O)O; Cc1
    c(cc2cc3c(c(c2c1O)O)C(=O)C(C(C3)C(C(=O)C
    (C(C)O)O)OC)OC4CC(C(C(O4)C)O)OC5CC(C(C(O
    5)C)O)OC6CC(C(C(O6)C)O)(C)O)OC7CC(C(C(O7
    )C)O)OC8CC(C(C(O8)C)O)O    		 mithramycin;
    (1S)-5-deoxy-1-C-[(2S,3S)-7-{[2,6-dideoxy-3-O-(2,6-dideoxy-beta-D-arabino-hexopyranosyl)-beta-D-arabino-hexopyranosyl]oxy}-3-{[2,6-dideoxy-3-C-methyl-beta-D-ribo-hexopyranosyl-(1->
    3)-2,6-dideoxy-beta-D-lyxo-hexopyranosyl-(1->
    3)-2,6-dideoxy-beta-D-arabino-hexopyranosyl]oxy}-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-1-O-methyl-D-xylulose
    34062
    QWQ    		 2 C26 H30 N2 O3 InChI=1S/C26H30N2O3/c1-18
    -22(20-9-7-19(8-10-20)17-
    28-11-5-6-12-28)15-27-16-
    23(18)21-13-24(29-2)26(31
    -4)25(14-21)30-3/h7-10,13
    -16H,5-6,11-12,17H2,1-4H3;
    LRZCFVDFECJERV-UHFFFAOYSA-N    		 Cc1c(cncc1c2cc(c(c(c2)OC)OC)OC)c3ccc(cc3
    )CN4CCCC4; COc1cc(cc(OC)c1OC)c2cncc(c2C)
    c3ccc(CN4CCCC4)cc3    		 4-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine
    34063
    QWR    		 1 C25 H27 Br N8 InChI=1S/C25H27BrN8/c1-25
    (2)5-7-32(8-6-25)12-17-3-
    4-24-28-19(14-33(24)13-17
    )15-34-16-23(30-31-34)20-
    9-18(26)10-22-21(20)11-27
    -29-22/h3-4,9-11,13-14,16
    H,5-8,12,15H2,1-2H3,(H,27
    ,29);
    RXIOMUYKKTZDFQ-UHFFFAOYSA-N    		 CC1(C)CCN(CC1)Cc2ccc3nc(Cn4cc(nn4)c5cc(B
    r)cc6n[nH]cc56)cn3c2; CC1(CCN(CC1)Cc2ccc
    3nc(cn3c2)Cn4cc(nn4)c5cc(cc6c5c[nH]n6)Br
    )C    		 2-[[4-(6-bromanyl-2~{H}-indazol-4-yl)-1,2,3-triazol-1-yl]methyl]-6-[(4,4-dimethylpiperidin-1-yl)methyl]imidazo[1,2-a]pyridine
    34064
    QWS
    CHEMBL5169921
    ZINC000098209340    		 3 C18 H19 N5 O3 InChI=1S/C18H19N5O3/c1-10
    (2)26-12-7-6-11-4-3-5-15(
    13(11)8-12)23-9-14(21-18(
    20)25)16(22-23)17(19)24/h
    3-10H,1-2H3,(H2,19,24)(H3
    ,20,21,25);
    GYKHVLWAQGEZTM-UHFFFAOYSA-N    		 O=C(N)Nc1cn(nc1C(=O)N)c2cccc3c2cc(OC(C)C
    )cc3; CC(C)Oc1ccc2cccc(c2c1)n3cc(c(n3)C(
    =O)N)NC(=O)N; CC(C)Oc1ccc2cccc(n3cc(NC(N
    )=O)c(n3)C(N)=O)c2c1    		 4-(carbamoylamino)-1-[7-(propan-2-yloxy)naphthalen-1-yl]-1H-pyrazole-3-carboxamide
    34065
    QWT
    CHEMBL2171452
    ZINC000095557067    		 6 C30 H38 N6 O4 InChI=1S/C30H38N6O4/c1-30
    (2)27(33-36(29(30)37)23-1
    0-6-4-5-7-11-23)22-14-17-
    25(38-3)26(20-22)40-19-9-
    8-18-39-24-15-12-21(13-16
    -24)28-31-34-35-32-28/h12
    -17,20,23H,4-11,18-19H2,1
    -3H3,(H,31,32,34,35);
    JPXAIORZGBCHIB-UHFFFAOYSA-N    		 COc1ccc(cc1OCCCCOc2ccc(cc2)c3[nH]nnn3)C4
    =NN(C5CCCCCC5)C(=O)C4(C)C; CC1(C(=NN(C1=
    O)C2CCCCCC2)c3ccc(c(c3)OCCCCOc4ccc(cc4)c
    5[nH]nnn5)OC)C    		 1-cycloheptyl-3-(4-methoxy-3-{4-[4-(1H-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy}phenyl)-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one;
    2-cycloheptyl-5-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4,4-dimethyl-pyrazol-3-one
    34066
    QWU    		 1 C19 H16 Cl N3 O InChI=1S/C19H16ClN3O/c1-1
    9(11-22-16-7-6-13(20)8-15
    (16)19)18(24)23-17-10-21-
    9-12-4-2-3-5-14(12)17/h2-
    10,22H,11H2,1H3,(H,23,24)
    /t19-/m1/s1;
    GTVALCQWCWDFRA-LJQANCHMSA-N    		 CC1(CNc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4
    ; C[C@]1(CNc2ccc(Cl)cc12)C(=O)Nc3cncc4cc
    ccc34; C[C@]1(CNc2c1cc(cc2)Cl)C(=O)Nc3cn
    cc4c3cccc4; Clc1cc2c(cc1)NCC2(C)C(=O)Nc1
    cncc2ccccc21; C[C]1(CNc2ccc(Cl)cc12)C(=O
    )Nc3cncc4ccccc34    		 (3S)-5-chloro-N-(isoquinolin-4-yl)-3-methyl-2,3-dihydro-1H-indole-3-carboxamide
    34067
    QWV    		 4 C59 H107 N O9 InChI=1S/C59H107NO9/c1-3-
    5-7-9-11-13-15-17-18-19-2
    0-21-22-23-24-25-26-28-30
    -32-34-36-41-45-54(62)60-
    51(52(61)44-40-35-33-31-2
    9-27-16-14-12-10-8-6-4-2)
    48-68-59-58(66)57(65)56(6
    4)53(69-59)49-67-55(63)47
    -46-50-42-38-37-39-43-50/
    h37-39,42-43,51-53,56-59,
    61,64-66H,3-36,40-41,44-4
    9H2,1-2H3,(H,60,62)/t51-,
    52+,53+,56-,57-,58+,59-/m
    0/s1;
    ROLREGVMOYCGJS-XRHAFTOMSA-N    		 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[C
    H]1O[CH](COC(=O)CCc2ccccc2)[CH](O)[CH](O
    )[CH]1O)[CH](O)CCCCCCCCCCCCCCC; CCCCCCCC
    CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[
    C@@H]([C@H]([C@H]([C@H](O1)COC(=O)CCc2cc
    ccc2)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O; CCC
    CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(
    C(O1)COC(=O)CCc2ccccc2)O)O)O)C(CCCCCCCCC
    CCCCCC)O; CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)
    N[C@@H](CO[C@H]1O[C@H](COC(=O)CCc2ccccc2
    )[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCC
    CCCCCCCC; C(OC2C(C(C(O)C(COC(CCc1ccccc1)
    =O)O2)O)O)C(NC(CCCCCCCCCCCCCCCCCCCCCCCCC
    )=O)C(CCCCCCCCCCCCCCC)O    		 N-[(2S,3R)-3-hydroxy-1-{[6-O-(3-phenylpropanoyl)-alpha-D-galactopyranosyl]oxy}octadecan-2-yl]hexacosanamide
    34068
    QWW    		 3 C5 H Br3 N4 InChI=1S/C5HBr3N4/c6-1-2(
    7)4(8)9-5-3(1)10-12-11-5/
    h(H,9,10,11,12);
    SIDPOVAKIOFKQR-UHFFFAOYSA-N    		 Brc1nc2nn[nH]c2c(Br)c1Br; c12c(c(c(nc1nn
    [nH]2)Br)Br)Br    		 5,6,7-tris(bromanyl)-1~{H}-[1,2,3]triazolo[4,5-b]pyridine
    34069
    QWX    		 1 C21 H22 N4 O5 InChI=1S/C21H22N4O5/c22-1
    6-8-11(24-21(30)23-10-4-5
    -10)6-7-13(16)19(27)25-18
    -12-2-1-3-17(26)14(12)9-1
    5(18)20(28)29/h1-3,6-8,10
    ,15,18,26H,4-5,9,22H2,(H,
    25,27)(H,28,29)(H2,23,24,
    30)/t15-,18+/m1/s1;
    CCYMLLLLZCFHPI-QAPCUYQASA-N    		 c1cc2c(c(c1)O)C[C@H]([C@H]2NC(=O)c3ccc(c
    c3N)NC(=O)NC4CC4)C(=O)O; c1cc2c(c(c1)O)C
    C(C2NC(=O)c3ccc(cc3N)NC(=O)NC4CC4)C(=O)O
    ; Nc1cc(NC(=O)NC2CC2)ccc1C(=O)N[CH]3[CH]
    (Cc4c(O)cccc34)C(O)=O; O=C(NC1CC1)Nc1ccc
    (c(N)c1)C(=O)NC1c2cccc(O)c2CC1C(=O)O; Nc
    1cc(NC(=O)NC2CC2)ccc1C(=O)N[C@@H]3[C@@H]
    (Cc4c(O)cccc34)C(O)=O    		 (1R,2R)-1-[2-amino-4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
    34070
    QWY
    CHEMBL4516506
    ZINC000009992869    		 2 C21 H19 N5 O S2 InChI=1S/C21H19N5OS2/c22-
    16-14-11-13-9-5-2-6-10-15
    (13)23-20(14)28-17(16)18(
    27)24-21-26-25-19(29-21)1
    2-7-3-1-4-8-12/h1,3-4,7-8
    ,11H,2,5-6,9-10,22H2,(H,2
    4,26,27);
    FGRXYHXHXBKKAK-UHFFFAOYSA-N    		 c1ccc(cc1)c2nnc(s2)NC(=O)c3c(c4cc5c(nc4s
    3)CCCCC5)N; Nc1c(sc2nc3CCCCCc3cc12)C(=O)
    Nc4sc(nn4)c5ccccc5; c1ccccc1c2sc(nn2)NC(
    =O)c5sc3c(cc4c(n3)CCCCC4)c5N    		 3-amino-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]thieno[3,2-e]pyridine-2-carboxamide
    34071
    QWZ
    CHEMBL2171459
    ZINC000095557712    		 5 C28 H36 N2 O4 InChI=1S/C28H36N2O4/c1-28
    (2)26(29-30(27(28)31)22-9
    -7-5-6-8-10-22)21-13-16-2
    4(33-4)25(19-21)34-18-17-
    20-11-14-23(32-3)15-12-20
    /h11-16,19,22H,5-10,17-18
    H2,1-4H3;
    RIACCCXIOWXEOM-UHFFFAOYSA-N    		 CC1(C(=NN(C1=O)C2CCCCCC2)c3ccc(c(c3)OCCc
    4ccc(cc4)OC)OC)C; COc1ccc(CCOc2cc(ccc2OC
    )C3=NN(C4CCCCCC4)C(=O)C3(C)C)cc1    		 1-cycloheptyl-3-{4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl}-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one;
    2-cycloheptyl-5-[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]-4,4-dimethyl-pyrazol-3-one
    34072
    QX    		 0 C9 H6 N2 O2 InChI=1/C9H6N2O2/c12-9(13
    )8-5-10-6-3-1-2-4-7(6)11-
    8/h1-5H,(H,12,13)/f/h12H;
    UPUZGXILYFKSGE-XWKXFZRBCK    		 c1ccc2c(c1)ncc(n2)C(=O)O; OC(=O)c1cnc2cc
    ccc2n1; O=C(O)c1nc2ccccc2nc1    		 QUINOXALINE-2-CARBOXYLIC ACID
    34073
    QX0
    CHEMBL23101
    ZINC000028260086    		 1 C14 H10 N2 O2 InChI=1S/C14H10N2O2/c15-9
    -10-4-3-5-11(8-10)16-13-7
    -2-1-6-12(13)14(17)18/h1-
    8,16H,(H,17,18);
    BWUIKGLLPINDDU-UHFFFAOYSA-N    		 OC(=O)c1ccccc1Nc2cccc(c2)C#N; O=C(O)c1cc
    ccc1Nc1cccc(C#N)c1; c1ccc(c(c1)C(=O)O)Nc
    2cccc(c2)C#N    		 2-(3-cyanoanilino)benzoic acid
    34074
    QX1
    CHEMBL4638840    		 1 C26 H30 N6 O2 InChI=1S/C26H30N6O2/c1-31
    -13-11-19(12-14-31)29-25-
    23(17-7-5-4-6-8-17)24(27)
    32-26(30-25)20(16-28-32)1
    8-9-10-21(33-2)22(15-18)3
    4-3/h4-10,15-16,19H,11-14
    ,27H2,1-3H3,(H,29,30);
    ZVVQDNWRXSSQDL-UHFFFAOYSA-N    		 COc1ccc(cc1OC)c2cnn3c(N)c(c(NC4CCN(C)CC4
    )nc23)c5ccccc5; c24c(c1ccc(c(c1)OC)OC)cn
    n2c(c(c3ccccc3)c(n4)NC5CCN(C)CC5)N; CN1C
    CC(CC1)Nc2c(c(n3c(n2)c(cn3)c4ccc(c(c4)OC
    )OC)N)c5ccccc5    		 3-(3,4-dimethoxyphenyl)-N~5~-(1-methylpiperidin-4-yl)-6-phenylpyrazolo[1,5-a]pyrimidine-5,7-diamine
    34075
    QX2    		 1 C6 H2 Br3 N3 InChI=1S/C6H2Br3N3/c7-2-3
    (8)5(9)12-6-4(2)10-1-11-6
    /h1H,(H,10,11,12);
    CBZSQDLGIDEXNY-UHFFFAOYSA-N    		 c1[nH]c2c(c(c(nc2n1)Br)Br)Br; Brc1nc2nc[
    nH]c2c(Br)c1Br    		 5,6,7-tris(bromanyl)-1~{H}-imidazo[4,5-b]pyridine
    34076
    QX3    		 1 C18 H17 Cl2 N3 O InChI=1S/C18H17Cl2N3O/c19
    -14-7-13-12(4-6-22-16(13)
    8-15(14)20)18(24)23-17-9-
    21-5-3-11(17)10-1-2-10/h3
    ,5,7-10,12,22H,1-2,4,6H2,
    (H,23,24)/t12-/m1/s1;
    SAWVWQKOOIRWCC-GFCCVEGCSA-N    		 Clc1cc2c(cc1Cl)NCCC2C(=O)Nc1cnccc1C1CC1;
    c1cncc(c1C2CC2)NC(=O)C3CCNc4c3cc(c(c4)C
    l)Cl; c1cncc(c1C2CC2)NC(=O)[C@@H]3CCNc4c
    3cc(c(c4)Cl)Cl; Clc1cc2NCC[CH](C(=O)Nc3c
    nccc3C4CC4)c2cc1Cl; Clc1cc2NCC[C@@H](C(=
    O)Nc3cnccc3C4CC4)c2cc1Cl    		 (4R)-6,7-dichloro-N-(4-cyclopropylpyridin-3-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
    34077
    QX4
    CHEMBL1631885
    ZINC000095483602    		 3 C10 H8 O3 InChI=1S/C10H8O3/c1-6-2-3
    -9-7(4-6)8(11)5-10(12)13-
    9/h2-5,11H,1H3;
    WIRGBZBGYNIZIB-UHFFFAOYSA-N    		 Cc1ccc2OC(=O)C=C(O)c2c1; Cc1ccc2c(c1)C(=
    CC(=O)O2)O; C=2C(=O)Oc1ccc(C)cc1C=2O    		 4-hydroxy-6-methyl-2H-1-benzopyran-2-one
    34078
    QX5    		 1 C21 H22 N4 O5 InChI=1S/C21H22N4O5/c22-1
    6-8-11(24-21(30)23-10-4-5
    -10)6-7-13(16)19(27)25-18
    -12-2-1-3-17(26)14(12)9-1
    5(18)20(28)29/h1-3,6-8,10
    ,15,18,26H,4-5,9,22H2,(H,
    25,27)(H,28,29)(H2,23,24,
    30)/t15-,18+/m0/s1;
    CCYMLLLLZCFHPI-MAUKXSAKSA-N    		 c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc(cc3N)NC(=
    O)NC4CC4)C(=O)O; Nc1cc(NC(=O)NC2CC2)ccc1
    C(=O)N[CH]3[CH](Cc4c(O)cccc34)C(O)=O; c1
    cc2c(c(c1)O)C[C@@H]([C@@H]2NC(=O)c3ccc(c
    c3N)NC(=O)NC4CC4)C(=O)O; O=C(NC1CC1)Nc1c
    cc(c(N)c1)C(=O)NC1c2cccc(O)c2CC1C(=O)O;
    Nc1cc(NC(=O)NC2CC2)ccc1C(=O)N[C@H]3[C@H]
    (Cc4c(O)cccc34)C(O)=O    		 (1S,2S)-1-[2-amino-4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
    34079
    QX7    		 0 C13 H15 F N2 O6 S InChI=1S/C13H15FN2O6S/c1-
    7-3-4-9(23(14,21)22)5-10(
    7)12(18)15-6-11(13(19)20)
    16-8(2)17/h3-5,11H,6H2,1-
    2H3,(H,15,18)(H,16,17)(H,
    19,20)/t11-/m0/s1;
    IIRSGDNKTQCYKZ-NSHDSACASA-N    		 CC(=O)N[C@@H](CNC(=O)c1cc(ccc1C)[S](F)(=
    O)=O)C(O)=O; Cc1ccc(cc1C(=O)NC[C@@H](C(=
    O)O)NC(=O)C)S(=O)(=O)F; CC(=O)N[CH](CNC(
    =O)c1cc(ccc1C)[S](F)(=O)=O)C(O)=O; Cc1cc
    c(cc1C(=O)NCC(C(=O)O)NC(=O)C)S(=O)(=O)F;
    c1c(c(ccc1S(=O)(=O)F)C)C(NCC(C(=O)O)NC(
    =O)C)=O    		 N-acetyl-3-{[5-(fluorosulfonyl)-2-methylbenzene-1-carbonyl]amino}-L-alanine
    34080
    QX8    		 3 C21 H24 Br N3 O InChI=1S/C21H24BrN3O/c22-
    19-6-4-17(5-7-19)15-23-10
    -12-24(13-11-23)16-18-2-1
    -3-20(14-18)25-9-8-21(25)
    26/h1-7,14H,8-13,15-16H2;
    UKZMZNGKMQQUCK-UHFFFAOYSA-N    		 c1cc(cc(c1)N2CCC2=O)CN3CCN(CC3)Cc4ccc(cc
    4)Br; Brc1ccc(CN2CCN(CC2)Cc3cccc(c3)N4CC
    C4=O)cc1    		 1-[3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]phenyl]azetidin-2-one
    34081
    QX9    		 1 C18 H15 Cl N2 O InChI=1S/C18H15ClN2O/c1-1
    2-5-6-14-10-20-11-17(16(1
    4)7-12)21-18(22)9-13-3-2-
    4-15(19)8-13/h2-8,10-11H,
    9H2,1H3,(H,21,22);
    BSUXNZPXAUGDQM-UHFFFAOYSA-N    		 Cc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1; Cc
    1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl; Clc1
    cccc(c1)CC(=O)Nc1cncc2ccc(C)cc21    		 2-(3-chlorophenyl)-N-(6-methylisoquinolin-4-yl)acetamide
    34082
    QXB
    CHEMBL3186899
    ZINC000003860777    		 3 C4 H8 O2 S InChI=1S/C4H8O2S/c5-7(6)3
    -1-2-4-7/h1-4H2;
    HXJUTPCZVOIRIF-UHFFFAOYSA-N    		 O=[S]1(=O)CCCC1; C1CCS(=O)(=O)C1 sulfolane;
    thiolane 1,1-dioxide
    34083
    QXC    		 2 C12 H11 N5 InChI=1S/C12H11N5/c1-2-5-
    13-9(3-1)7-15-12-10-4-6-1
    4-11(10)16-8-17-12/h1-6,8
    H,7H2,(H2,14,15,16,17);
    DZWJUUHHWFVLBE-UHFFFAOYSA-N    		 c1ccnc(c1)CNc2c3cc[nH]c3ncn2; C(Nc1ncnc2
    [nH]ccc12)c3ccccn3; n1cnc(NCc2ccccn2)c2c
    c[NH]c12    		 N-[(pyridin-2-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
    34084
    QXD    		 5 C29 H43 N8 O13 P S2 InChI=1S/C29H43N8O13PS2/c
    1-29(2,13-49-51(44,45)46)
    24(42)27(43)32-7-6-20(39)
    31-8-9-52-19(16-4-3-5-17(
    38)10-16)12-53(47,48)36-1
    1-18-22(40)23(41)28(50-18
    )37-15-35-21-25(30)33-14-
    34-26(21)37/h3-5,10,14-15
    ,18-19,22-24,28,36,38,40-
    42H,6-9,11-13H2,1-2H3,(H,
    31,39)(H,32,43)(H2,30,33,
    34)(H2,44,45,46)/t18-,19+
    ,22-,23-,24+,28-/m1/s1;
    ADMPPCCGBBJHMD-XCYBABBZSA-N    		 CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(C
    S(=O)(=O)NCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
    )c4cccc(c4)O)O; 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
    )c4cccc(O)c4; C(C(=O)NCCC(NCCSC(CS(NCC1C
    (C(C(O1)n2cnc3c(N)ncnc23)O)O)(=O)=O)c4cc
    cc(c4)O)=O)(C(C)(C)COP(O)(O)=O)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)c4cccc(c4)O)O; CC(
    C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)N
    CCS[C@@H](C[S](=O)(=O)NC[C@H]1O[C@H]([C@
    H](O)[C@@H]1O)n2cnc3c(N)ncnc23)c4cccc(O)
    c4    		 5'-deoxy-5'-({[(2R)-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-2-(3-hydroxyphenyl)ethyl]sulfonyl}amino)adenosine
    34085
    QXE
    ZINC000003865985    		 2 C4 H8 O3 S InChI=1S/C4H8O3S/c5-4-1-2
    -8(6,7)3-4/h4-5H,1-3H2/t4
    -/m1/s1;
    AMXKVIWWXBYXRS-SCSAIBSYSA-N    		 C1CS(=O)(=O)C[C@@H]1O; O[CH]1CC[S](=O)(=
    O)C1; O[C@@H]1CC[S](=O)(=O)C1; C1CS(=O)(
    =O)CC1O    		 3-hydroxythietane-1,1-dioxide;
    (3~{R})-1,1-bis(oxidanylidene)thiolan-3-ol
    34086
    QXF    		 1 C14 H15 Cl N4 O3 S InChI=1S/C14H15ClN4O3S/c1
    -23(21,22)19(13-4-2-3-11(
    15)7-13)9-12-6-5-10(8-17-
    12)14(20)18-16/h2-8H,9,16
    H2,1H3,(H,18,20);
    SBSZNKFUDSVSJK-UHFFFAOYSA-N    		 C[S](=O)(=O)N(Cc1ccc(cn1)C(=O)NN)c2cccc(
    Cl)c2; CS(=O)(=O)N(Cc1ccc(cn1)C(=O)NN)c2
    cccc(c2)Cl    		 ~{N}-[[5-(aminocarbamoyl)pyridin-2-yl]methyl]-~{N}-(3-chlorophenyl)methanesulfonamide
    34087
    QXG    		 3 C17 H20 N8 O7 S InChI=1S/C17H20N8O7S/c18-
    10-7(2-1-3-8(10)26)16(29)
    24-33(30,31)23-4-9-12(27)
    13(28)17(32-9)25-6-22-11-
    14(19)20-5-21-15(11)25/h1
    -3,5-6,9,12-13,17,23,26-2
    8H,4,18H2,(H,24,29)(H2,19
    ,20,21)/t9-,12-,13-,17-/m
    1/s1;
    CBVBTJCJEIYIFL-DMEFTLKTSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN[S](=O)(
    =O)NC(=O)c4cccc(O)c4N)[C@@H](O)[C@H]3O;
    Nc1ncnc2n(cnc12)[CH]3O[CH](CN[S](=O)(=O)
    NC(=O)c4cccc(O)c4N)[CH](O)[CH]3O; c1cc(c
    (c(c1)O)N)C(=O)NS(=O)(=O)NCC2C(C(C(O2)n3
    cnc4c3ncnc4N)O)O; n3(C1OC(C(O)C1O)CNS(NC
    (c2cccc(c2N)O)=O)(=O)=O)cnc4c(N)ncnc34;
    c1cc(c(c(c1)O)N)C(=O)NS(=O)(=O)NC[C@@H]2
    [C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O    		 5'-{[(2-amino-3-hydroxybenzene-1-carbonyl)sulfamoyl]amino}-5'-deoxyadenosine
    34088
    QXH    		 3 C37 H47 Br2 N5 O2 InChI=1S/C37H47Br2N5O2/c1
    -3-37(4-2,28-45)36(46)40-
    35-22-31(26-43-17-13-41(1
    4-18-43)24-29-5-9-33(38)1
    0-6-29)21-32(23-35)27-44-
    19-15-42(16-20-44)25-30-7
    -11-34(39)12-8-30/h5-12,2
    1-23,28H,3-4,13-20,24-27H
    2,1-2H3,(H,40,46);
    FVBNIXZASNLFMF-UHFFFAOYSA-N    		 CCC(CC)(C=O)C(=O)Nc1cc(cc(c1)CN2CCN(CC2)
    Cc3ccc(cc3)Br)CN4CCN(CC4)Cc5ccc(cc5)Br;
    CCC(CC)(C=O)C(=O)Nc1cc(CN2CCN(CC2)Cc3ccc
    (Br)cc3)cc(CN4CCN(CC4)Cc5ccc(Br)cc5)c1    		 ~{N}-[3,5-bis[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-ethyl-2-methanoyl-butanamide
    34089
    QXI    		 2 C27 H25 Cl N6 O3 InChI=1S/C27H25ClN6O3/c1-
    17-25-32-30-16-33(25)9-10
    -34(17)24(35)13-27(8-11-3
    7-23-7-6-19(28)12-21(23)2
    7)26(36)31-22-15-29-14-18
    -4-2-3-5-20(18)22/h2-7,12
    ,14-17H,8-11,13H2,1H3,(H,
    31,36)/t17-,27-/m0/s1;
    MQGPZHKWCMCBLI-SOKVYYICSA-N    		 C[C@H]1c2nncn2CCN1C(=O)C[C@]3(CCOc4c3cc(
    cc4)Cl)C(=O)Nc5cncc6c5cccc6; C[C@@H]1N(C
    Cn2cnnc12)C(=O)C[C@]3(CCOc4ccc(Cl)cc34)C
    (=O)Nc5cncc6ccccc56; CC1c2nncn2CCN1C(=O)
    CC1(CCOc2ccc(Cl)cc21)C(=O)Nc1cncc2ccccc2
    1; CC1c2nncn2CCN1C(=O)CC3(CCOc4c3cc(cc4)
    Cl)C(=O)Nc5cncc6c5cccc6; C[CH]1N(CCn2cnn
    c12)C(=O)C[C]3(CCOc4ccc(Cl)cc34)C(=O)Nc5
    cncc6ccccc56    		 (4S)-6-chloro-N-(isoquinolin-4-yl)-4-{2-[(4R,8S)-8-methyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-2-oxoethyl}-3,4-dihydro-2H-1-benzopyran-4-carboxamide
    34090
    QXK    		 3 C29 H35 N3 O2 InChI=1S/C29H35N3O2/c1-3-
    29(4-2,22-33)28(34)30-26-
    13-7-9-23(19-26)20-31-15-
    17-32(18-16-31)21-25-12-8
    -11-24-10-5-6-14-27(24)25
    /h5-14,19,22H,3-4,15-18,2
    0-21H2,1-2H3,(H,30,34);
    AGJXNYANCJMTSI-UHFFFAOYSA-N    		 CCC(CC)(C=O)C(=O)Nc1cccc(CN2CCN(CC2)Cc3c
    ccc4ccccc34)c1; CCC(CC)(C=O)C(=O)Nc1cccc
    (c1)CN2CCN(CC2)Cc3cccc4c3cccc4    		 2-ethyl-2-methanoyl-~{N}-[3-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methyl]phenyl]butanamide
    34091
    QXL    		 3 C11 H14 N4 O2 S InChI=1S/C11H14N4O2S/c16-
    18(17)5-1-2-8(6-18)15-11-
    9-3-4-12-10(9)13-7-14-11/
    h3-4,7-8H,1-2,5-6H2,(H2,1
    2,13,14,15)/t8-/m1/s1;
    AZZWDFMEYOBJAU-MRVPVSSYSA-N    		 c1c[nH]c2c1c(ncn2)NC3CCCS(=O)(=O)C3; O=S
    1(=O)CCCC(Nc2ncnc3[NH]ccc32)C1; O=[S]1(=
    O)CCC[CH](C1)Nc2ncnc3[nH]ccc23; O=[S]1(=
    O)CCC[C@H](C1)Nc2ncnc3[nH]ccc23; c1c[nH]
    c2c1c(ncn2)N[C@@H]3CCCS(=O)(=O)C3    		 (3R)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1lambda~6~-thiane-1,1-dione
    34092
    QXM    		 1 C7 H4 Fe N O5 InChI=1S/C7H6NO5.Fe/c8-5-
    4(6(9)10)2-1-3-7(5,11)13-
    12;/h1-3,8,12H,(H,9,10);/
    q-1;+4/p-2/b8-5+;/t7-;/m0
    ./s1;
    XQVONSQKQKWLNH-BNPOYOQISA-L    		 C1=CC2(C(=N)C(=C1)C(=O)[O-])OO[Fe+2]O2;
    [O-]C(=O)C1=CC=C[C@]2(OO[Fe++]O2)C1=N; C
    12(/C(C(C(=O)[O-])=CC=C1)=N)O[Fe+2]OO2;
    [H]/N=C/1\C(=CC=C[C@]12OO[Fe+2]O2)C(=O)[
    O-]; [O-]C(=O)C1=CC=C[C]2(OO[Fe++]O2)C1=
    N    		 (5R,6Z)-5-(hydroperoxy-kappaO)-5-(hydroxy-kappaO)-6-iminocyclohexa-1,3-diene-1-carboxylato(2-)iron
    34093
    QXN    		 3 C19 H29 N3 O2 InChI=1S/C19H29N3O2/c1-4-
    19(5-2,15-23)18(24)20-17-
    8-6-7-16(13-17)14-22-11-9
    -21(3)10-12-22/h6-8,13,15
    H,4-5,9-12,14H2,1-3H3,(H,
    20,24);
    PBQJLTCTNSPMSB-UHFFFAOYSA-N    		 CCC(CC)(C=O)C(=O)Nc1cccc(CN2CCN(C)CC2)c1
    ; CCC(CC)(C=O)C(=O)Nc1cccc(c1)CN2CCN(CC2
    )C    		 2-ethyl-2-methanoyl-~{N}-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]butanamide
    34094
    QXO
    ZINC000004973398    		 2 C10 H8 F N O2 InChI=1S/C10H8FNO2/c11-8-
    2-1-7-3-4-12(6-10(13)14)9
    (7)5-8/h1-5H,6H2,(H,13,14
    );
    UVPVRQIYZWPBEJ-UHFFFAOYSA-N    		 c1cc(cc2c1ccn2CC(=O)O)F; OC(=O)Cn1ccc2cc
    c(F)cc12    		 2-(6-fluoranylindol-1-yl)ethanoic acid;
    2-(6-fluoro-1H-indol-1-yl)acetic acid
    34095
    QXP    		 2 C17 H20 N8 O6 S InChI=1S/C17H20N8O6S/c18-
    9-4-2-1-3-8(9)16(28)24-32
    (29,30)23-5-10-12(26)13(2
    7)17(31-10)25-7-22-11-14(
    19)20-6-21-15(11)25/h1-4,
    6-7,10,12-13,17,23,26-27H
    ,5,18H2,(H,24,28)(H2,19,2
    0,21)/t10-,12-,13-,17-/m1
    /s1;
    VRCFLQCMFIZPPZ-CNEMSGBDSA-N    		 c1ccc(c(c1)C(=O)NS(=O)(=O)NCC2C(C(C(O2)n
    3cnc4c3ncnc4N)O)O)N; c1ccc(c(c1)C(=O)NS(
    =O)(=O)NC[C@@H]2[C@H]([C@H]([C@@H](O2)n3
    cnc4c3ncnc4N)O)O)N; Nc1ccccc1C(=O)N[S](=
    O)(=O)NC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c
    (N)ncnc34; Nc1ccccc1C(=O)N[S](=O)(=O)NC[
    C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)n
    cnc34; C4(C(CNS(NC(c1c(cccc1)N)=O)(=O)=O
    )OC(n3cnc2c(ncnc23)N)C4O)O    		 5'-{[(benzenecarbonyl)sulfamoyl]amino}-5'-deoxyadenosine
    34096
    QXQ    		 2 C24 H28 N2 O4 InChI=1S/C24H28N2O4/c1-3-
    24(4-2,15-27)23(28)25-20-
    7-5-6-17(10-20)13-26-9-8-
    18-11-21-22(30-16-29-21)1
    2-19(18)14-26/h5-7,10-12,
    15H,3-4,8-9,13-14,16H2,1-
    2H3,(H,25,28);
    DZOGMSIEUICIFK-UHFFFAOYSA-N    		 CCC(CC)(C=O)C(=O)Nc1cccc(CN2CCc3cc4OCOc4
    cc3C2)c1; CCC(CC)(C=O)C(=O)Nc1cccc(c1)CN
    2CCc3cc4c(cc3C2)OCO4    		 ~{N}-[3-(7,8-dihydro-5~{H}-[1,3]dioxolo[4,5-g]isoquinolin-6-ylmethyl)phenyl]-2-ethyl-2-methanoyl-butanamide
    34097
    QXR    		 2 C17 H19 Cl N2 O2 InChI=1S/C17H19ClN2O2/c1-
    17(2,3)22-15-7-8-19-11-14
    (15)20-16(21)10-12-5-4-6-
    13(18)9-12/h4-9,11H,10H2,
    1-3H3,(H,20,21);
    QOGVQOIEARJILE-UHFFFAOYSA-N    		 CC(C)(C)Oc1ccncc1NC(=O)Cc2cccc(Cl)c2; CC
    (C)(C)Oc1ccncc1NC(=O)Cc2cccc(c2)Cl; O=C(
    Nc1cnccc1OC(C)(C)C)Cc1cccc(Cl)c1    		 N-(4-tert-butoxypyridin-3-yl)-2-(3-chlorophenyl)acetamide
    34098
    QXS    		 1 C12 H16 N4 O InChI=1S/C12H16N4O/c17-10
    -4-2-1-3-9(10)16-12-8-5-6
    -13-11(8)14-7-15-12/h5-7,
    9-10,17H,1-4H2,(H2,13,14,
    15,16)/t9-,10+/m1/s1;
    FIVRTGMLMASIKD-ZJUUUORDSA-N    		 O[C@H]1CCCC[C@H]1Nc2ncnc3[nH]ccc23; c1c[
    nH]c2c1c(ncn2)NC3CCCCC3O; c1c[nH]c2c1c(n
    cn2)N[C@@H]3CCCC[C@@H]3O; O[CH]1CCCC[CH]
    1Nc2ncnc3[nH]ccc23; OC1CCCCC1Nc1ncnc2[NH
    ]ccc21    		 (1S,2R)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol
    34099
    QXT    		 2 C24 H26 N2 O4 InChI=1S/C24H26N2O4/c1-3-
    24(4-2)22(27)26(23(24)28)
    19-7-5-6-16(10-19)13-25-9
    -8-17-11-20-21(30-15-29-2
    0)12-18(17)14-25/h5-7,10-
    12H,3-4,8-9,13-15H2,1-2H3;
    MFVPPSBYBIAVQH-UHFFFAOYSA-N    		 CCC1(CC)C(=O)N(C1=O)c2cccc(CN3CCc4cc5OCO
    c5cc4C3)c2; CCC1(C(=O)N(C1=O)c2cccc(c2)C
    N3CCc4cc5c(cc4C3)OCO5)CC    		 1-[3-(7,8-dihydro-5~{H}-[1,3]dioxolo[4,5-g]isoquinolin-6-ylmethyl)phenyl]-3,3-diethyl-azetidine-2,4-dione
    34100
    QXU
    ZINC000039071236    		 1 C10 H10 O2 InChI=1S/C10H10O2/c1-7(11
    )9-10(12-9)8-5-3-2-4-6-8/
    h2-6,9-10H,1H3/t9-,10-/m1
    /s1;
    IGCQIHCZUYCYAA-NXEZZACHSA-N    		 CC(=O)C1C(O1)c2ccccc2; CC(=O)[C@H]1O[C@@
    H]1c2ccccc2; CC(=O)[C@@H]1[C@H](O1)c2ccc
    cc2; CC(=O)[CH]1O[CH]1c2ccccc2    		 1-[(2~{S},3~{R})-3-phenyloxiran-2-yl]ethanone
    34101
    QXV
    ZINC000004556946    		 0 C5 H12 N2 O S InChI=1S/C5H12N2OS/c1-9-3
    -2-4(6)5(7)8/h4H,2-3,6H2,
    1H3,(H2,7,8)/t4-/m1/s1;
    GSYTVXOARWSQSV-SCSAIBSYSA-N    		 CSCCC(C(=O)N)N; NC(C(N)=O)CCSC; CSCC[C@H
    ](C(=O)N)N; CSCC[CH](N)C(N)=O; CSCC[C@@H
    ](N)C(N)=O    		 D-methioninamide
    34102
    QXW    		 3 C5 H2 Br2 N4 InChI=1S/C5H2Br2N4/c6-2-1
    -3-5(8-4(2)7)10-11-9-3/h1
    H,(H,8,9,10,11);
    WKRYLZOTKJYHJM-UHFFFAOYSA-N    		 c1c2c(nc(c1Br)Br)nn[nH]2; Brc1cc2[nH]nnc
    2nc1Br    		 5,6-dibromo-1H-triazolo[4,5-b]pyridine;
    5,6-bis(bromanyl)-1~{H}-[1,2,3]triazolo[4,5-b]pyridine
    34103
    QXX    		 1 C14 H10 Cl F3 N2 O InChI=1S/C14H10ClF3N2O/c1
    5-10-3-1-2-9(6-10)7-13(21
    )20-12-8-19-5-4-11(12)14(
    16,17)18/h1-6,8H,7H2,(H,2
    0,21);
    LTODPBLUNCYZHX-UHFFFAOYSA-N    		 c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C(F)(F)F; F
    C(F)(F)c1ccncc1NC(=O)Cc2cccc(Cl)c2; O=C(
    Nc1cnccc1C(F)(F)F)Cc1cccc(Cl)c1    		 2-(3-chlorophenyl)-N-[4-(trifluoromethyl)pyridin-3-yl]acetamide
    34104
    QXY
    ZINC000061637952    		 2 C19 H26 N4 O InChI=1S/C19H26N4O/c1-4-2
    1-9-11-22(12-10-21)19(24)
    18-7-5-17(6-8-18)14-23-16
    (3)13-15(2)20-23/h5-8,13H
    ,4,9-12,14H2,1-3H3;
    XFIDMUXINICVOV-UHFFFAOYSA-N    		 CCN1CCN(CC1)C(=O)c2ccc(cc2)Cn3c(cc(n3)C)
    C; C1CN(CCN1C(c2ccc(cc2)Cn3c(cc(n3)C)C)=
    O)CC; CCN1CCN(CC1)C(=O)c2ccc(Cn3nc(C)cc3
    C)cc2    		 {4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}(4-ethylpiperazin-1-yl)methanone
    34105
    QXZ
    CHEMBL537757
    ZINC000045202854    		 1 C23 H22 N6 O3 InChI=1S/C23H22N6O3/c1-13
    -18-12-24-23(26-15-10-19(
    30-2)21(32-4)20(11-15)31-
    3)28-29(18)22(25-13)17-9-
    14-7-5-6-8-16(14)27-17/h5
    -12,27H,1-4H3,(H,26,28);
    LXDPQXXUVGVIND-UHFFFAOYSA-N    		 Cc1c2cnc(nn2c(n1)c3cc4ccccc4[nH]3)Nc5cc(
    c(c(c5)OC)OC)OC; COc1cc(Nc2ncc3n(n2)c(nc
    3C)c4[nH]c5ccccc5c4)cc(OC)c1OC    		 7-(1~{H}-indol-2-yl)-5-methyl-~{N}-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine
    34106
    QY0    		 1 C12 H16 N4 O InChI=1S/C12H16N4O/c17-10
    -4-2-1-3-9(10)16-12-8-5-6
    -13-11(8)14-7-15-12/h5-7,
    9-10,17H,1-4H2,(H2,13,14,
    15,16)/t9-,10+/m0/s1;
    FIVRTGMLMASIKD-VHSXEESVSA-N    		 O[C@@H]1CCCC[C@@H]1Nc2ncnc3[nH]ccc23; c1
    c[nH]c2c1c(ncn2)NC3CCCCC3O; c1c[nH]c2c1c
    (ncn2)N[C@H]3CCCC[C@H]3O; O[CH]1CCCC[CH]
    1Nc2ncnc3[nH]ccc23; OC1CCCCC1Nc1ncnc2[NH
    ]ccc21    		 (1R,2S)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol
    34107
    QY1
    CHEMBL88712
    DB16346
    ZINC000000598193    		 13 C23 H23 N O3 InChI=1S/C23H23NO3/c25-23
    (26)22(17-6-1-2-7-17)18-1
    0-13-20(14-11-18)27-15-19
    -12-9-16-5-3-4-8-21(16)24
    -19/h3-5,8-14,17,22H,1-2,
    6-7,15H2,(H,25,26)/t22-/m
    1/s1;
    ZEYYDOLCHFETHQ-JOCHJYFZSA-N    		 c1ccc2c(c1)ccc(n2)COc3ccc(cc3)[C@@H](C4C
    CCC4)C(=O)O; OC(=O)[CH](C1CCCC1)c2ccc(OC
    c3ccc4ccccc4n3)cc2; OC(=O)[C@H](C1CCCC1)
    c2ccc(OCc3ccc4ccccc4n3)cc2; c1ccc2c(c1)c
    cc(n2)COc3ccc(cc3)C(C4CCCC4)C(=O)O; c1cc
    cc2ccc(nc12)COc3ccc(cc3)C(C(=O)O)C4CCCC4    		 (2R)-cyclopentyl{4-[(quinolin-2-yl)methoxy]phenyl}acetic acid
    34108
    QY2    		 1 C14 H13 N3 O2 S InChI=1S/C14H13N3O2S/c1-1
    9-17-14-16-13(18)12(20-14
    )8-9-4-5-11-10(7-9)3-2-6-
    15-11/h2-7,20H,8H2,1H3,(H
    ,16,17,18);
    MDVVXHGXULWASP-UHFFFAOYSA-N    		 CO\N=C1\NC(=O)C(=[SH]1)Cc2ccc3ncccc3c2;
    CON=C1NC(=O)C(=S1)Cc2ccc3c(c2)cccn3; CON
    =C1NC(=O)C(=[SH]1)Cc2ccc3ncccc3c2    		 2-methoxyimino-5-(quinolin-6-ylmethyl)-1,3-thiazol-4-one
    34109
    QY3    		 2 C21 H23 F N4 O4 S3 InChI=1S/C21H23FN4O4S3/c2
    2-18-4-2-1-3-17(18)20-8-5
    -15(31-20)14-25-9-11-26(1
    2-10-25)33(29,30)16-6-7-1
    9(23)21(13-16)32(24,27)28
    /h1-8,13H,9-12,14,23H2,(H
    2,24,27,28);
    XZSUFNHHISUATE-UHFFFAOYSA-N    		 Nc1ccc(cc1[S](N)(=O)=O)[S](=O)(=O)N2CCN(
    CC2)Cc3sc(cc3)c4ccccc4F; c1ccc(c(c1)c2cc
    c(s2)CN3CCN(CC3)S(=O)(=O)c4ccc(c(c4)S(=O
    )(=O)N)N)F    		 2-azanyl-5-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]sulfonyl-benzenesulfonamide
    34110
    QY4
    CHEMBL4637563    		 1 C28 H39 N3 O2 S InChI=1S/C28H39N3O2S/c1-3
    -4-5-8-15-23-20-25-26(30-
    34(29,32)33)18-19-28(25,2
    7(23)22-13-9-6-10-14-22)2
    1-31(2)24-16-11-7-12-17-2
    4/h6-7,9-14,16-17,25-26,3
    0H,3-5,8,15,18-21H2,1-2H3
    ,(H2,29,32,33)/t25-,26-,2
    8-/m0/s1;
    HMKCOKHJISOEPL-NSVAZKTRSA-N    		 CCCCCCC1=C([C@@]2(CC[C@@H]([C@@H]2C1)NS(
    =O)(=O)N)CN(C)c3ccccc3)c4ccccc4; CCCCCCC
    1=C(C2(CCC(C2C1)NS(=O)(=O)N)CN(C)c3ccccc
    3)c4ccccc4; C21(CCC(C1CC(CCCCCC)=C2c3ccc
    cc3)NS(N)(=O)=O)CN(C)c4ccccc4; CCCCCCC1=
    C(c2ccccc2)[C]3(CC[CH](N[S](N)(=O)=O)[CH
    ]3C1)CN(C)c4ccccc4; CCCCCCC1=C(c2ccccc2)
    [C@@]3(CC[C@H](N[S](N)(=O)=O)[C@@H]3C1)C
    N(C)c4ccccc4    		 N-[(8beta,11alpha,12alpha)-8-{[methyl(phenyl)amino]methyl}-1,6:7,14-dicycloprosta-1(6),2,4,7(14)-tetraen-11-yl]sulfuric diamide
    34111
    QY5    		 3 C24 H24 Br2 N8 O2 InChI=1S/C24H24Br2N8O2/c1
    -4-20(36)34(18-6-9-30-24(
    22(18)26)33-14-11-28-16(3
    3)3)12-7-19(35)31-17-5-8-
    29-23(21(17)25)32-13-10-2
    7-15(32)2/h5-6,8-11,13-14
    H,4,7,12H2,1-3H3,(H,29,31
    ,35);
    RPENKOSSMVOBLX-UHFFFAOYSA-N    		 CCC(=O)N(CCC(=O)Nc1ccnc(c1Br)n2ccnc2C)c3
    ccnc(c3Br)n4ccnc4C; CCC(=O)N(CCC(=O)Nc1c
    cnc(n2ccnc2C)c1Br)c3ccnc(n4ccnc4C)c3Br    		 ~{N}-[3-bromanyl-2-(2-methylimidazol-1-yl)pyridin-4-yl]-3-[[3-bromanyl-2-(2-methylimidazol-1-yl)pyridin-4-yl]-propanoyl-amino]propanamide
    34112
    QY6    		 2 C22 H20 Cl N3 O InChI=1S/C22H20ClN3O/c23-
    16-6-7-19-18(12-16)22(9-1
    0-25-19)8-3-11-26(21(22)2
    7)20-14-24-13-15-4-1-2-5-
    17(15)20/h1-2,4-7,12-14,2
    5H,3,8-11H2/t22-/m1/s1;
    GMEVLWIDIJTOMX-JOCHJYFZSA-N    		 c1ccc2c(c1)cncc2N3CCC[C@@]4(C3=O)CCNc5c4
    cc(cc5)Cl; O=C1N(CCCC11CCNc2ccc(Cl)cc21)
    c1cncc2ccccc21; Clc1ccc2NCC[C@]3(CCCN(C3
    =O)c4cncc5ccccc45)c2c1; Clc1ccc2NCC[C]3(
    CCCN(C3=O)c4cncc5ccccc45)c2c1; c1ccc2c(c
    1)cncc2N3CCCC4(C3=O)CCNc5c4cc(cc5)Cl    		 (3R)-6'-chloro-1-(isoquinolin-4-yl)-2',3'-dihydro-1'H-spiro[piperidine-3,4'-quinolin]-2-one
    34113
    QY7
    CHEMBL29097
    DB16739
    ZINC000001536875    		 12 C27 H34 Cl N O2 S InChI=1S/C27H34ClNO2S/c1-
    17(2)19-10-13-22-21(14-19
    )24(32-26(3,4)5)23(15-27(
    6,7)25(30)31)29(22)16-18-
    8-11-20(28)12-9-18/h8-14,
    17H,15-16H2,1-7H3,(H,30,3
    1);
    QAOAOVKBIIKRNL-UHFFFAOYSA-N    		 CC(C)c1ccc2c(c1)c(c(n2Cc3ccc(cc3)Cl)CC(C
    )(C)C(=O)O)SC(C)(C)C; CC(C)c1ccc2n(Cc3cc
    c(Cl)cc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2
    c1; c1c2c(ccc1C(C)C)n(c(c2SC(C)(C)C)CC(C
    (O)=O)(C)C)Cc3ccc(cc3)Cl    		 3-[3-(tert-butylsulfanyl)-1-[(4-chlorophenyl)methyl]-5-(propan-2-yl)-1H-indol-2-yl]-2,2-dimethylpropanoic acid
    34114
    QY8
    CHEMBL41044
    ZINC000100004527    		 2 C6 H6 N4 O InChI=1S/C6H6N4O/c7-6-9-4
    -3(1-2-8-4)5(11)10-6/h1-2
    H,(H4,7,8,9,10,11);
    OLAFFPNXVJANFR-UHFFFAOYSA-N    		 NC1=Nc2[nH]ccc2C(=O)N1; c1c[nH]c2c1C(=O)
    NC(=N2)N    		 2-amino-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one;
    2-azanyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
    34115
    QY9
    CHEMBL289559
    ZINC000000388064    		 8 C8 H8 O2 InChI=1S/C8H8O2/c1-7(9)10
    -8-5-3-2-4-6-8/h2-6H,1H3;
    IPBVNPXQWQGGJP-UHFFFAOYSA-N    		 O=C(Oc1ccccc1)C; CC(=O)Oc1ccccc1 phenyl acetate
    34116
    QYA
    CHEMBL4171659    		 1 C12 H12 N4 O5 S InChI=1S/C12H12N4O5S/c13-
    22(20,21)9-3-1-8(2-4-9)14
    -11(18)7-16-6-5-10(17)15-
    12(16)19/h1-6H,7H2,(H,14,
    18)(H2,13,20,21)(H,15,17,
    19);
    FIFNUJTXJIFDBS-UHFFFAOYSA-N    		 c1cc(ccc1NC(=O)CN2C=CC(=O)NC2=O)S(=O)(=O
    )N; C1=CC(NC(N1CC(Nc2ccc(cc2)S(N)(=O)=O)
    =O)=O)=O; N[S](=O)(=O)c1ccc(NC(=O)CN2C=C
    C(=O)NC2=O)cc1    		 2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-(4-sulfamoylphenyl)acetamide
    34117
    QYB
    CHEMBL2432026
    ZINC000089222701    		 2 C11 H8 N4 O InChI=1S/C11H8N4O/c16-11-
    8-9(7-4-2-1-3-5-7)14-15-1
    0(8)12-6-13-11/h1-6H,(H2,
    12,13,14,15,16);
    KCPLJPHQKPGNHT-UHFFFAOYSA-N    		 c1ccc(cc1)c2c3c(n[nH]2)N=CNC3=O; O=C1NC=
    Nc2n[nH]c(c3ccccc3)c12    		 3-phenyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one;
    3-phenyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
    34118
    QYC    		 1 C21 H21 N3 O5 InChI=1S/C21H21N3O5/c25-1
    7-3-1-2-14-15(17)10-16(20
    (27)28)18(14)24-19(26)11-
    4-6-12(7-5-11)22-21(29)23
    -13-8-9-13/h1-7,13,16,18,
    25H,8-10H2,(H,24,26)(H,27
    ,28)(H2,22,23,29)/t16-,18
    -/m0/s1;
    HULQKGAWTDMSSA-WMZOPIPTSA-N    		 c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc(cc3)NC(=O
    )NC4CC4)C(=O)O; OC(=O)[CH]1Cc2c(O)cccc2[
    CH]1NC(=O)c3ccc(NC(=O)NC4CC4)cc3; c1cc2c
    (c(c1)O)C[C@@H]([C@H]2NC(=O)c3ccc(cc3)NC
    (=O)NC4CC4)C(=O)O; O=C(NC1CC1)Nc1ccc(cc1
    )C(=O)NC1c2cccc(O)c2CC1C(=O)O; OC(=O)[C@
    H]1Cc2c(O)cccc2[C@@H]1NC(=O)c3ccc(NC(=O)
    NC4CC4)cc3    		 (1R,2S)-1-[4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
    34119
    QYD    		 1 C17 H17 N3 O3 S InChI=1S/C17H17N3O3S/c21-
    17(18-14-6-8-15(9-7-14)20
    (22)23)19-10-11-24-16(12-
    19)13-4-2-1-3-5-13/h1-9,1
    6H,10-12H2,(H,18,21)/t16-
    /m1/s1;
    PNYRURHCCDDZLP-MRXNPFEDSA-N    		 [O-][N+](=O)c1ccc(NC(=O)N2CCS[CH](C2)c3c
    cccc3)cc1; [O-][N+](=O)c1ccc(NC(=O)N2CCS
    [C@H](C2)c3ccccc3)cc1; c1ccc(cc1)C2CN(CC
    S2)C(=O)Nc3ccc(cc3)[N+](=O)[O-]; c1ccc(c
    c1)[C@H]2CN(CCS2)C(=O)Nc3ccc(cc3)[N+](=O
    )[O-]    		 N-(4-NITROPHENYL)-2-PHENYL-THIOMORPHOLINE-4-CARBOXAMIDE
    34120
    QYE
    CHEMBL5089793    		 0 C7 H5 Cl N2 S InChI=1S/C7H5ClN2S/c8-5-3
    -10-7(9)4-1-2-11-6(4)5/h1
    -3H,(H2,9,10);
    DWRQGAFGEAHGJN-UHFFFAOYSA-N    		 c1csc2c1c(ncc2Cl)N; Nc1ncc(Cl)c2sccc12 7-chlorothieno[3,2-c]pyridin-4-amine;
    7-chloranylthieno[3,2-c]pyridin-4-amine
    34121
    QYF    		 1 C49 H69 N9 O16 InChI=1S/C49H69N9O16/c59-
    40(28-55-17-19-56(29-42(6
    2)63)21-23-58(31-44(66)67
    )24-22-57(20-18-55)30-43(
    64)65)51-27-32-8-12-35(13
    -9-32)45(68)52-39(26-33-1
    0-11-34-5-1-2-6-36(34)25-
    33)46(69)50-16-4-3-7-37(4
    7(70)71)53-49(74)54-38(48
    (72)73)14-15-41(60)61/h1-
    2,5-6,10-11,17,19,25,32,3
    5,37-39H,3-4,7-9,12-16,18
    ,20-24,26-31H2,(H,50,69)(
    H,51,59)(H,52,68)(H,60,61
    )(H,62,63)(H,64,65)(H,66,
    67)(H,70,71)(H,72,73)(H2,
    53,54,74)/b19-17-/t32-,35
    -,37-,38-,39-/m0/s1;
    HSCXZBRELHOSOQ-VOJMLHKOSA-N    		 c1ccc2cc(ccc2c1)C[C@@H](C(=O)NCCCC[C@@H]
    (C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)NC
    (=O)C3CCC(CC3)CNC(=O)CN/4CCN(CCN(CCN(/C=
    C4)CC(=O)O)CC(=O)O)CC(=O)O; OC(=O)CC[CH]
    (NC(=O)N[CH](CCCCNC(=O)[CH](Cc1ccc2ccccc
    2c1)NC(=O)[CH]3CC[CH](CC3)CNC(=O)CN4CCN(
    CCN(CCN(CC(O)=O)C=C4)CC(O)=O)CC(O)=O)C(O
    )=O)C(O)=O; OC(=O)CC[C@H](NC(=O)N[C@@H](
    CCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C
    @@H]3CC[C@H](CC3)CNC(=O)CN\4CCN(CCN(CCN(
    CC(O)=O)\C=C\4)CC(O)=O)CC(O)=O)C(O)=O)C(
    O)=O; c1ccc2cc(ccc2c1)CC(C(=O)NCCCCC(C(=
    O)O)NC(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C3CCC
    (CC3)CNC(=O)CN4CCN(CCN(CCN(C=C4)CC(=O)O)
    CC(=O)O)CC(=O)O    		 (2~{S})-2-[[(2~{S})-6-[[(2~{S})-3-naphthalen-2-yl-2-[[4-[[2-[(11~{Z})-4,7,10-tris(2-hydroxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-11-en-1-yl]ethanoylamino]methyl]cyclohexyl]carbonylamino]propanoyl]amino]-1-oxidanyl-1-oxidanylidene-hexan-2-yl]carbamoylamino]pentanedioic acid
    34122
    QYG    		 0 C16 H18 N4 O5 InChI=1S/C16H18N4O5/c17-1
    1(5-6-13(18)22)15-19-12(1
    6(25)20(15)8-14(23)24)7-9
    -1-3-10(21)4-2-9/h1-4,7,1
    1,21H,5-6,8,17H2,(H2,18,2
    2)(H,23,24)/b12-7+/t11-/m
    0/s1;
    CWJMSFBCFPWHMJ-WBOGTDJTSA-N    		 c1cc(ccc1C=C2C(=O)N(C(=N2)C(CCC(=O)N)N)C
    C(=O)O)O; c1cc(ccc1/C=C/2\C(=O)N(C(=N2)[
    C@H](CCC(=O)N)N)CC(=O)O)O; N[CH](CCC(N)=
    O)C1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O; N[
    C@@H](CCC(N)=O)C1=NC(=C/c2ccc(O)cc2)/C(=
    O)N1CC(O)=O; C(=O)(O)CN1C(C(CCC(N)=O)N)=
    NC(\C1=O)=C\c2ccc(O)cc2    		 {(4E)-2-[(1S)-1,4-diamino-4-oxobutyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
    34123
    QYH
    CHEMBL2023701
    ZINC000000082261    		 2 C11 H12 N4 O InChI=1S/C11H12N4O/c1-16-
    8-4-2-7(3-5-8)9-6-10(12)1
    5-11(13)14-9/h2-6H,1H3,(H
    4,12,13,14,15);
    JVWGRSYEFVJHCX-UHFFFAOYSA-N    		 COc1ccc(cc1)c2cc(nc(n2)N)N; COc1ccc(cc1)
    c2cc(N)nc(N)n2    		 6-(4-methoxyphenyl)pyrimidine-2,4-diamine
    34124
    QYI    		 2 C20 H16 Cl F N2 O3 InChI=1S/C20H16ClFN2O3/c1
    -26-20(6-7-27-18-5-3-13(2
    1)8-16(18)20)19(25)24-17-
    11-23-10-12-2-4-14(22)9-1
    5(12)17/h2-5,8-11H,6-7H2,
    1H3,(H,24,25)/t20-/m0/s1;
    PAPXBUNGDDTTOJ-FQEVSTJZSA-N    		 CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3
    cc(cc4)F; COC1(CCOc2c1cc(cc2)Cl)C(=O)Nc3
    cncc4c3cc(cc4)F; CO[C@]1(CCOc2ccc(Cl)cc1
    2)C(=O)Nc3cncc4ccc(F)cc34; Fc1cc2c(cc1)c
    ncc2NC(=O)C1(CCOc2ccc(Cl)cc21)OC; CO[C]1
    (CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccc(F)cc3
    4    		 (4S)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-4-methoxy-3,4-dihydro-2H-1-benzopyran-4-carboxamide
    34125
    QYJ    		 4 C21 H21 N3 O5 InChI=1S/C21H21N3O5/c25-1
    7-3-1-2-14-15(17)10-16(20
    (27)28)18(14)24-19(26)11-
    4-6-12(7-5-11)22-21(29)23
    -13-8-9-13/h1-7,13,16,18,
    25H,8-10H2,(H,24,26)(H,27
    ,28)(H2,22,23,29)/t16-,18
    +/m0/s1;
    HULQKGAWTDMSSA-FUHWJXTLSA-N    		 c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc(cc3)NC(=O
    )NC4CC4)C(=O)O; OC(=O)[CH]1Cc2c(O)cccc2[
    CH]1NC(=O)c3ccc(NC(=O)NC4CC4)cc3; c1cc2c
    (c(c1)O)C[C@@H]([C@@H]2NC(=O)c3ccc(cc3)N
    C(=O)NC4CC4)C(=O)O; O=C(NC1CC1)Nc1ccc(cc
    1)C(=O)NC1c2cccc(O)c2CC1C(=O)O; OC(=O)[C
    @H]1Cc2c(O)cccc2[C@H]1NC(=O)c3ccc(NC(=O)
    NC4CC4)cc3    		 (1S,2S)-1-[4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
    34126
    QYK
    CHEMBL5081135    		 1 C8 H6 Br N5 InChI=1S/C8H6BrN5/c1-14-6
    (9)4(2-10)5-7(11)12-3-13-
    8(5)14/h3H,1H3,(H2,11,12,
    13);
    IUMDMPJAQOGMFA-UHFFFAOYSA-N    		 Cn1c(Br)c(C#N)c2c(N)ncnc12; Cn1c2c(c(c1B
    r)C#N)c(ncn2)N    		 4-azanyl-6-bromanyl-7-methyl-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
    34127
    QYM    		 4 C28 H37 N O3 InChI=1S/C28H37NO3/c1-28-
    17-24(18-4-8-21(9-5-18)32
    -15-14-29(2)3)27-22-11-7-
    20(30)16-19(22)6-10-23(27
    )25(28)12-13-26(28)31/h4-
    5,7-9,11,16,23-27,30-31H,
    6,10,12-15,17H2,1-3H3/t23
    -,24+,25-,26-,27-,28-/m0/
    s1;
    VBPPJMXMMHJPDP-QWGZUQTQSA-N    		 CN(C)CCOc1ccc(cc1)[CH]2C[C]3(C)[CH](O)CC
    [CH]3[CH]4CCc5cc(O)ccc5[CH]24; C[C@]12C[
    C@@H]([C@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C
    @@H]2O)O)c5ccc(cc5)OCCN(C)C; CN(C)CCOc1c
    cc(cc1)[C@H]2C[C@]3(C)[C@@H](O)CC[C@H]3[
    C@@H]4CCc5cc(O)ccc5[C@H]24; c1c3c(cc(c1)
    O)CCC4C2CCC(C2(CC(C34)c5ccc(cc5)OCCN(C)C
    )C)O; CC12CC(C3c4ccc(cc4CCC3C1CCC2O)O)c5
    ccc(cc5)OCCN(C)C    		 (9beta,11beta,17beta)-11-{4-[2-(dimethylamino)ethoxy]phenyl}estra-1,3,5(10)-triene-3,17-diol;
    RU39411
    34128
    QYN    		 2 C22 H18 Cl N5 O3 S InChI=1S/C22H18ClN5O3S/c2
    3-16-6-5-15-12-28(32(30,3
    1)22-25-7-8-26-22)13-19(1
    8(15)9-16)21(29)27-20-11-
    24-10-14-3-1-2-4-17(14)20
    /h1-11,19H,12-13H2,(H,25,
    26)(H,27,29)/t19-/m1/s1;
    AVYNUDKWZTWDST-LJQANCHMSA-N    		 c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc(cc4)C
    l)S(=O)(=O)c5[nH]ccn5; Clc1ccc2CN(C[CH](
    C(=O)Nc3cncc4ccccc34)c2c1)[S](=O)(=O)c5[
    nH]ccn5; O=S(=O)(c1ncc[NH]1)N1Cc2ccc(Cl)
    cc2C(C1)C(=O)Nc1cncc2ccccc21; c1ccc2c(c1
    )cncc2NC(=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)S(=
    O)(=O)c5[nH]ccn5; Clc1ccc2CN(C[C@@H](C(=
    O)Nc3cncc4ccccc34)c2c1)[S](=O)(=O)c5[nH]
    ccn5    		 (4S)-6-chloro-2-(1H-imidazole-2-sulfonyl)-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
    34129
    QYO    		 1 C15 H15 F N4 O InChI=1S/C15H15FN4O/c16-8
    -1-4-11-12(5-8)20-15-13(1
    1)14(17-7-18-15)19-9-2-3-
    10(21)6-9/h1,4-5,7,9-10,2
    1H,2-3,6H2,(H2,17,18,19,2
    0)/t9-,10+/m1/s1;
    JNVGUGBOYHSUKL-ZJUUUORDSA-N    		 O[CH]1CC[CH](C1)Nc2ncnc3[nH]c4cc(F)ccc4c
    23; c1cc2c(cc1F)[nH]c3c2c(ncn3)NC4CCC(C4
    )O; c1cc2c(cc1F)[nH]c3c2c(ncn3)N[C@@H]4C
    C[C@@H](C4)O; O[C@H]1CC[C@H](C1)Nc2ncnc3
    [nH]c4cc(F)ccc4c23; OC1CCC(C1)Nc1ncnc2[N
    H]c3cc(F)ccc3c12    		 (1S,3R)-3-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclopentan-1-ol
    34130
    QYP    		 1 C16 H20 Br N O3 InChI=1S/C16H20BrNO3/c1-2
    -3-4-5-8-16(15(20)21)10-1
    4(19)18-13-7-6-11(17)9-12
    (13)16/h6-7,9H,2-5,8,10H2
    ,1H3,(H,18,19)(H,20,21)/t
    16-/m0/s1;
    YITBTWRVCLUBSR-INIZCTEOSA-N    		 CCCCCC[C@@]1(CC(=O)Nc2c1cc(cc2)Br)C(=O)O
    ; CCCCCC[C]1(CC(=O)Nc2ccc(Br)cc12)C(O)=O
    ; CCCCCC[C@@]1(CC(=O)Nc2ccc(Br)cc12)C(O)
    =O; CCCCCCC1(CC(=O)Nc2c1cc(cc2)Br)C(=O)O
    ; O=C(O)C1(CC(=O)Nc2ccc(Br)cc21)CCCCCC    		 (4S)-6-bromo-4-hexyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylic acid
    34131
    QYQ
    CHEMBL4568735    		 2 C24 H27 Cl F3 N5 O4 S InChI=1S/C24H27ClF3N5O4S/
    c1-14(37-3)21-18(13-29-20
    -12-19(25)31-33(20)21)30-
    17-6-4-15(5-7-17)22(24(26
    ,27)28)32(2)23(34)16-8-10
    -38(35,36)11-9-16/h4-7,12
    -14,16,22,30H,8-11H2,1-3H
    3/t14-,22-/m0/s1;
    NVGROBHDOYRPAN-FPTDNZKUSA-N    		 CC(c1c(cnc2n1nc(c2)Cl)Nc3ccc(cc3)C(C(F)(
    F)F)N(C)C(=O)C4CCS(=O)(=O)CC4)OC; C[C@@H
    ](c1c(cnc2n1nc(c2)Cl)Nc3ccc(cc3)[C@@H](C
    (F)(F)F)N(C)C(=O)C4CCS(=O)(=O)CC4)OC; CO
    [C@@H](C)c1n2nc(Cl)cc2ncc1Nc3ccc(cc3)[C@
    H](N(C)C(=O)C4CC[S](=O)(=O)CC4)C(F)(F)F;
    CO[CH](C)c1n2nc(Cl)cc2ncc1Nc3ccc(cc3)[C
    H](N(C)C(=O)C4CC[S](=O)(=O)CC4)C(F)(F)F    		 ~{N}-[(1~{S})-1-[4-[[2-chloranyl-7-[(1~{S})-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-tris(fluoranyl)ethyl]-~{N}-methyl-1,1-bis(oxidanylidene)thiane-4-carboxamide
    34132
    QYR    		 1 C22 H20 Cl N3 O3 S InChI=1S/C22H20ClN3O3S/c2
    3-16-6-5-15-12-26(30(28,2
    9)17-7-8-17)13-20(19(15)9
    -16)22(27)25-21-11-24-10-
    14-3-1-2-4-18(14)21/h1-6,
    9-11,17,20H,7-8,12-13H2,(
    H,25,27)/t20-/m1/s1;
    ZZQVZHXOXZIEHC-HXUWFJFHSA-N    		 c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc(
    cc4)Cl)S(=O)(=O)C5CC5; Clc1ccc2CN(C[CH](
    C(=O)Nc3cncc4ccccc34)c2c1)[S](=O)(=O)C5C
    C5; O=S(=O)(C1CC1)N1Cc2ccc(Cl)cc2C(C1)C(
    =O)Nc1cncc2ccccc21; c1ccc2c(c1)cncc2NC(=
    O)C3CN(Cc4c3cc(cc4)Cl)S(=O)(=O)C5CC5; Cl
    c1ccc2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)c2
    c1)[S](=O)(=O)C5CC5    		 (4S)-6-chloro-2-(cyclopropanesulfonyl)-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
    34133
    QYS
    CHEMBL5095608    		 6 C21 H35 F2 N3 O8 S InChI=1S/C21H35F2N3O8S/c1
    -12(2)9-15(26-20(30)34-11
    -13-3-6-21(22,23)7-4-13)1
    8(28)25-16(19(29)35(31,32
    )33)10-14-5-8-24-17(14)27
    /h12-16,19,29H,3-11H2,1-2
    H3,(H,24,27)(H,25,28)(H,2
    6,30)(H,31,32,33)/t14-,15
    -,16-,19?/m0/s1;
    BHZBRFONZANPNK-ZYHFAYPJSA-N    		 CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)
    O)NC(=O)OCC2CCC(CC2)(F)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)F; CC(C)C[C@H](N
    C(=O)OCC1CCC(F)(F)CC1)C(=O)N[C@@H](C[C@@
    H]2CCNC2=O)[C@@H](O)[S](O)(=O)=O; C2(F)(
    CCC(COC(=O)NC(CC(C)C)C(NC(CC1C(=O)NCC1)C
    (S(=O)(=O)O)O)=O)CC2)F; CC(C)C[CH](NC(=O
    )OCC1CCC(F)(F)CC1)C(=O)N[CH](C[CH]2CCNC2
    =O)[CH](O)[S](O)(=O)=O    		 (1S,2S)-2-[(N-{[(4,4-difluorocyclohexyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    34134
    QYT
    CHEMBL568150
    DB04769
    ZINC000012504504    		 1 C12 H7 N3 O2 S InChI=1S/C12H7N3O2S/c16-1
    1-10(18-12(17)15-11)6-7-1
    -2-8-9(5-7)14-4-3-13-8/h1
    -6H,(H,15,16,17)/b10-6-;
    SQWZFLMPDUSYGV-POHAHGRESA-N    		 O=C1NC(=O)/C(S1)=C/c2ccc3nccnc3c2; O=C1C
    (\SC(=O)N1)=C\c3cc2nccnc2cc3; c1cc2c(cc1
    C=C3C(=O)NC(=O)S3)nccn2; O=C1NC(=O)C(S1)
    =Cc2ccc3nccnc3c2    		 (5E)-5-(QUINOXALIN-6-YLMETHYLENE)-1,3-THIAZOLIDINE-2,4-DIONE;
    5-QUINOXALIN-6-YLMETHYLENE-THIAZOLIDINE-2,4-DIONE
    34135
    QYU    		 1 C15 H15 F N4 O InChI=1S/C15H15FN4O/c16-8
    -1-4-11-12(5-8)20-15-13(1
    1)14(17-7-18-15)19-9-2-3-
    10(21)6-9/h1,4-5,7,9-10,2
    1H,2-3,6H2,(H2,17,18,19,2
    0)/t9-,10+/m0/s1;
    JNVGUGBOYHSUKL-VHSXEESVSA-N    		 O[CH]1CC[CH](C1)Nc2ncnc3[nH]c4cc(F)ccc4c
    23; O[C@@H]1CC[C@@H](C1)Nc2ncnc3[nH]c4cc
    (F)ccc4c23; c1cc2c(cc1F)[nH]c3c2c(ncn3)N
    C4CCC(C4)O; c1cc2c(cc1F)[nH]c3c2c(ncn3)N
    [C@H]4CC[C@H](C4)O; OC1CCC(C1)Nc1ncnc2[N
    H]c3cc(F)ccc3c12    		 (1R,3S)-3-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclopentan-1-ol
    34136
    QYV
    CHEMBL3915707    		 8 C24 H21 F2 N3 O5 S InChI=1S/C24H21F2N3O5S/c1
    -4-27-23(30)19-11-16-17(1
    2-29(2)24(31)22(16)28-19)
    15-10-14(35(3,32)33)6-8-2
    0(15)34-21-7-5-13(25)9-18
    (21)26/h5-12,28H,4H2,1-3H
    3,(H,27,30);
    GLPRVXBSUHOVMP-UHFFFAOYSA-N    		 CCNC(=O)c1cc2c([nH]1)C(=O)N(C=C2c3cc(ccc
    3Oc4ccc(cc4F)F)S(=O)(=O)C)C; c1cc(c(cc1S
    (C)(=O)=O)C3=CN(C)C(c2c3cc(C(=O)NCC)n2)=
    O)Oc4c(cc(cc4)F)F; CCNC(=O)c1[nH]c2C(=O)
    N(C)C=C(c3cc(ccc3Oc4ccc(F)cc4F)[S](C)(=O
    )=O)c2c1    		 4-[2-(2,4-difluorophenoxy)-5-(methylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
    34137
    QYW
    CHEMBL5091344    		 1 C13 H10 N6 InChI=1S/C13H10N6/c1-7-17
    -12(15)10-9(5-14)11(19-13
    (10)18-7)8-3-2-4-16-6-8/h
    2-4,6H,1H3,(H3,15,17,18,1
    9);
    AWVFEGNSWDVVKZ-UHFFFAOYSA-N    		 Cc1nc(N)c2c([nH]c(c3cccnc3)c2C#N)n1; Cc1
    nc(c2c(c([nH]c2n1)c3cccnc3)C#N)N    		 4-azanyl-2-methyl-6-pyridin-3-yl-7~{H}-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
    34138
    QYX    		 0 C16 H18 N3 O4 S InChI=1S/C16H17N3O4S/c1-2
    4-7-6-12(17)15-18-13(16(2
    3)19(15)9-14(21)22)8-10-2
    -4-11(20)5-3-10/h2-5,17H,
    6-9H2,1H3,(H-,20,21,22)/p
    +1/b17-12-;
    NWLFIBLWZFPHLC-ATVHPVEESA-O    		 CSCCC(=N)C1=[N+](CC(O)=O)C(=O)C(=N1)Cc2c
    cc(O)cc2; CSCCC(=N)C1=[N+](C(=O)C(=N1)Cc
    2ccc(cc2)O)CC(=O)O; [H]/N=C(/CCSC)\C1=[N
    +](C(=O)C(=N1)Cc2ccc(cc2)O)CC(=O)O    		 2-[4-[(4-hydroxyphenyl)methyl]-2-(3-methylsulfanylpropanimidoyl)-5-oxidanylidene-imidazol-1-ium-1-yl]ethanoic acid;
    CHROMOPHORE (MET-TYR-GLY)
    34139
    QYY
    CHEMBL4462804    		 4 C27 H29 N3 O5 S InChI=1S/C27H29N3O5S/c1-6
    -28-26(31)22-14-20-21(15-
    30(5)27(32)24(20)29-22)19
    -13-18(36(33,34)7-2)11-12
    -23(19)35-25-16(3)9-8-10-
    17(25)4/h8-15,29H,6-7H2,1
    -5H3,(H,28,31);
    OPEBMJVHBSSVLY-UHFFFAOYSA-N    		 CCNC(=O)c1[nH]c2C(=O)N(C)C=C(c2c1)c3cc(c
    cc3Oc4c(C)cccc4C)[S](=O)(=O)CC; c1c(c(cc
    (c1)S(CC)(=O)=O)C3=CN(C(c2nc(cc23)C(NCC)
    =O)=O)C)Oc4c(C)cccc4C; CCNC(=O)c1cc2c([n
    H]1)C(=O)N(C=C2c3cc(ccc3Oc4c(cccc4C)C)S(
    =O)(=O)CC)C    		 4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
    34140
    QYZ
    CHEMBL89697    		 2 C14 H11 N O2 InChI=1S/C14H11NO2/c1-9-6
    -7-10(17-9)8-12-11-4-2-3-
    5-13(11)15-14(12)16/h2-8H
    ,1H3,(H,15,16)/b12-8+;
    DWJWWZSAYOTJGO-XYOKQWHBSA-N    		 Cc1ccc(o1)C=C2c3ccccc3NC2=O; Cc1oc(cc1)C
    =C2C(=O)Nc3ccccc23; Cc1ccc(o1)/C=C/2\c3c
    cccc3NC2=O; Cc1oc(cc1)/C=C2/C(=O)Nc3cccc
    c23    		 (3~{E})-3-[(5-methylfuran-2-yl)methylidene]-1~{H}-indol-2-one
    34141
    QZ0    		 2 C22 H21 Cl N4 O2 InChI=1S/C22H21ClN4O2/c1-
    26(2)22(29)27-12-15-7-8-1
    6(23)9-18(15)19(13-27)21(
    28)25-20-11-24-10-14-5-3-
    4-6-17(14)20/h3-11,19H,12
    -13H2,1-2H3,(H,25,28)/t19
    -/m1/s1;
    GYXPARZCBIHWKB-LJQANCHMSA-N    		 CN(C)C(=O)N1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3
    cncc4c3cccc4)Cl; CN(C)C(=O)N1Cc2ccc(cc2C
    (C1)C(=O)Nc3cncc4c3cccc4)Cl; CN(C)C(=O)N
    1C[CH](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4
    C1; CN(C)C(=O)N1C[C@@H](C(=O)Nc2cncc3ccc
    cc23)c4cc(Cl)ccc4C1; CN(C)C(=O)N1Cc2ccc(
    Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21    		 (4S)-6-chloro-N~4~-(isoquinolin-4-yl)-N~2~,N~2~-dimethyl-3,4-dihydroisoquinoline-2,4(1H)-dicarboxamide
    34142
    QZ1    		 2 C19 H22 F N O2 InChI=1S/C19H22FNO2/c1-2-
    3-4-5-8-14-9-6-10-15(13-1
    4)21-17-12-7-11-16(20)18(
    17)19(22)23/h6-7,9-13,21H
    ,2-5,8H2,1H3,(H,22,23);
    QLXYHXDPYBBBIM-UHFFFAOYSA-N    		 CCCCCCc1cccc(c1)Nc2cccc(c2C(=O)O)F; c1cc
    (c(c(F)c1)C(O)=O)Nc2cccc(c2)CCCCCC; CCCC
    CCc1cccc(Nc2cccc(F)c2C(O)=O)c1    		 2-fluoro-6-[(3-hexylphenyl)amino]benzoic acid
    34143
    QZ2
    CHEMBL5071361
    ZINC000006445039    		 2 C8 H8 N4 O2 InChI=1S/C8H8N4O2/c1-12-4
    -5(3-9-12)6-2-7(8(13)14)1
    1-10-6/h2-4H,1H3,(H,10,11
    )(H,13,14);
    SQTWDTBKAUXKHZ-UHFFFAOYSA-N    		 Cn1cc(cn1)c2cc([nH]n2)C(O)=O; Cn1cc(cn1)
    c2cc([nH]n2)C(=O)O    		 3-(1-methylpyrazol-4-yl)-1~{H}-pyrazole-5-carboxylic acid
    34144
    QZ3
    CHEMBL3394242
    ZINC000230584217    		 2 C19 H18 N4 O3 S InChI=1S/C19H18N4O3S/c1-4
    -13-9-16-17(11(2)21-13)18
    (15(10-20)19(24)22-16)12-
    5-7-14(8-6-12)23-27(3,25)
    26/h5-9,23H,4H2,1-3H3,(H,
    22,24);
    RGARWRHBMWUMJL-UHFFFAOYSA-N    		 CCc1cc2c(c(n1)C)C(=C(C(=O)N2)C#N)c3ccc(c
    c3)NS(=O)(=O)C; O=S(=O)(Nc3ccc(C=2c1c(nc
    (cc1NC(=O)C=2C#N)CC)C)cc3)C; CCc1cc2NC(=
    O)C(=C(c3ccc(N[S](C)(=O)=O)cc3)c2c(C)n1)
    C#N    		 N-[4-(3-CYANO-7-ETHYL-5-METHYL-2-OXO-1H-1,6-NAPHTHYRIDIN-4-YL)PHENYL]METHANESULFONAMIDE
    34145
    QZ4    		 2 C23 H37 F2 N3 O5 InChI=1S/C23H37F2N3O5/c24
    -23(25)9-6-18(7-10-23)33-
    22(32)28-19(12-15-4-2-1-3
    -5-15)21(31)27-17(14-29)1
    3-16-8-11-26-20(16)30/h15
    -19,29H,1-14H2,(H,26,30)(
    H,27,31)(H,28,32)/t16-,17
    -,19-/m0/s1;
    WERUFESDSMNWQU-LNLFQRSKSA-N    		 C1CCC(CC1)C[C@@H](C(=O)N[C@@H](C[C@@H]2C
    CNC2=O)CO)NC(=O)OC3CCC(CC3)(F)F; C1CCC(C
    C1)CC(C(=O)NC(CC2CCNC2=O)CO)NC(=O)OC3CCC
    (CC3)(F)F; OC[C@H](C[C@@H]1CCNC1=O)NC(=O
    )[C@H](CC2CCCCC2)NC(=O)OC3CCC(F)(F)CC3;
    C(CC1CCCCC1)(C(NC(CC2C(=O)NCC2)CO)=O)NC(
    =O)OC3CCC(CC3)(F)F; OC[CH](C[CH]1CCNC1=O
    )NC(=O)[CH](CC2CCCCC2)NC(=O)OC3CCC(F)(F)
    CC3    		 4,4-difluorocyclohexyl [(2S)-3-cyclohexyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate
    34146
    QZ6    		 1 C14 H13 F N4 O2 S InChI=1S/C14H13FN4O2S/c15
    -8-1-2-10-11(5-8)19-14-12
    (10)13(17-7-18-14)16-6-9-
    3-4-22(9,20)21/h1-2,5,7,9
    H,3-4,6H2,(H2,16,17,18,19
    )/t9-/m1/s1;
    QYGCDFUDMPADLQ-SECBINFHSA-N    		 c1cc2c(cc1F)[nH]c3c2c(ncn3)NCC4CCS4(=O)=
    O; c1cc2c(cc1F)[nH]c3c2c(ncn3)NC[C@H]4CC
    S4(=O)=O; Fc1ccc2c([nH]c3ncnc(NC[CH]4CC[
    S]4(=O)=O)c23)c1; Fc1ccc2c([nH]c3ncnc(NC
    [C@H]4CC[S]4(=O)=O)c23)c1; O=S1(=O)CCC1C
    Nc1ncnc2[NH]c3cc(F)ccc3c12    		 (2R)-2-{[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]methyl}-1lambda~6~-thietane-1,1-dione
    34147
    QZ7    		 2 C20 H33 F2 N3 O5 InChI=1S/C20H33F2N3O5/c1-
    12(2)9-16(25-19(29)30-15-
    3-6-20(21,22)7-4-15)18(28
    )24-14(11-26)10-13-5-8-23
    -17(13)27/h12-16,26H,3-11
    H2,1-2H3,(H,23,27)(H,24,2
    8)(H,25,29)/t13-,14-,16-/
    m0/s1;
    HMCDMSXQVSNUNZ-DZKIICNBSA-N    		 CC(C)C[CH](NC(=O)OC1CCC(F)(F)CC1)C(=O)N[
    CH](CO)C[CH]2CCNC2=O; CC(C)C[C@@H](C(=O)
    N[C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)OC2CCC(
    CC2)(F)F; C1(F)(CCC(CC1)OC(=O)NC(CC(C)C)
    C(NC(CC2C(=O)NCC2)CO)=O)F; CC(C)C[C@H](N
    C(=O)OC1CCC(F)(F)CC1)C(=O)N[C@H](CO)C[C@
    @H]2CCNC2=O; CC(C)CC(C(=O)NC(CC1CCNC1=O)
    CO)NC(=O)OC2CCC(CC2)(F)F    		 N~2~-{[(4,4-difluorocyclohexyl)oxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
    34148
    QZ8
    CHEMBL4635464    		 1 C13 H11 N3 O InChI=1S/C13H11N3O/c1-8-1
    2-10(9-5-3-2-4-6-9)7-11(1
    7)14-13(12)16-15-8/h2-7H,
    1H3,(H2,14,15,16,17);
    LDYQYDPPCHEKQY-UHFFFAOYSA-N    		 Cc1c2c(n[nH]1)NC(=O)C=C2c3ccccc3; Cc1[nH
    ]nc2NC(=O)C=C(c3ccccc3)c12    		 3-methyl-4-phenyl-2,7-dihydropyrazolo[3,4-b]pyridin-6-one
    34149
    QZA    		 0 C4 H10 Cl N O InChI=1S/C4H10ClNO/c1-3(6
    )4(7)2-5/h3-4,7H,2,6H2,1H
    3/t3-,4-/m0/s1;
    FOPDWNYRGFVVRV-IMJSIDKUSA-N    		 CC(C(CCl)O)N; NC(C)C(CCl)O; C[C@@H]([C@H
    ](CCl)O)N; C[CH](N)[CH](O)CCl; C[C@H](N)
    [C@@H](O)CCl    		 (2R,3S)-3-amino-1-chlorobutan-2-ol;
    (3S)-3-amino-1-chlorobutan-2-one, bound form
    34150
    QZC    		 2 C21 H21 Cl N4 O3 S InChI=1S/C21H21ClN4O3S/c1
    -25(2)30(28,29)26-12-15-7
    -8-16(22)9-18(15)19(13-26
    )21(27)24-20-11-23-10-14-
    5-3-4-6-17(14)20/h3-11,19
    H,12-13H2,1-2H3,(H,24,27)
    /t19-/m1/s1;
    POHNQKSSAWVPGD-LJQANCHMSA-N    		 CN(C)[S](=O)(=O)N1C[C@@H](C(=O)Nc2cncc3c
    cccc23)c4cc(Cl)ccc4C1; CN(C)S(=O)(=O)N1C
    c2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21; C
    N(C)S(=O)(=O)N1Cc2ccc(cc2C(C1)C(=O)Nc3cn
    cc4c3cccc4)Cl; CN(C)S(=O)(=O)N1Cc2ccc(cc
    2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl; CN(C
    )[S](=O)(=O)N1C[CH](C(=O)Nc2cncc3ccccc23
    )c4cc(Cl)ccc4C1    		 (4S)-6-chloro-2-(dimethylsulfamoyl)-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
    34151
    QZD    		 2 C20 H35 N3 O7 InChI=1S/C20H35N3O7/c1-4-
    20(10-28-12-29-11-20)30-1
    9(27)23-16(7-13(2)3)18(26
    )22-15(9-24)8-14-5-6-21-1
    7(14)25/h13-16,24H,4-12H2
    ,1-3H3,(H,21,25)(H,22,26)
    (H,23,27)/t14-,15-,16-/m0
    /s1;
    CIPOPMFGDDGOBO-JYJNAYRXSA-N    		 CCC1(COCOC1)OC(=O)NC(CC(C)C)C(=O)NC(CC2C
    CNC2=O)CO; C(C(NC(C(CC(C)C)NC(OC1(COCOC1
    )CC)=O)=O)CO)C2C(=O)NCC2; CCC1(COCOC1)OC
    (=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2
    CCNC2=O)CO; CCC1(COCOC1)OC(=O)N[CH](CC(C
    )C)C(=O)N[CH](CO)C[CH]2CCNC2=O; CCC1(COC
    OC1)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)
    C[C@@H]2CCNC2=O    		 N~2~-{[(5-ethyl-1,3-dioxan-5-yl)oxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
    34152
    QZE
    CHEMBL3394233
    ZINC000230584066    		 2 C24 H16 N4 O3 InChI=1S/C24H16N4O3/c25-1
    0-20-21(13-4-6-14(7-5-13)
    24(30)31)19-9-8-17-16(15-
    11-26-27-12-15)2-1-3-18(1
    7)22(19)28-23(20)29/h1-7,
    11-12H,8-9H2,(H,26,27)(H,
    28,29)(H,30,31);
    STALUGJGAYBZIU-UHFFFAOYSA-N    		 O=C(O)c1ccc(cc1)C4=C(C#N)C(=O)NC=5c3c(c(
    c2cnnc2)ccc3)CCC4=5; OC(=O)c1ccc(cc1)C2=
    C(C#N)C(=O)NC3=C2CCc4c(cccc34)c5c[nH]nc5
    ; c1cc(c2c(c1)C3=C(CC2)C(=C(C(=O)N3)C#N)
    c4ccc(cc4)C(=O)O)c5c[nH]nc5    		 4-[3-cyano-2-oxo-7-(1H-pyrazol-4-yl)-5,6-dihydro-1H-benzo[h]quinolin-4-yl]benzoic acid
    34153
    QZF    		 2 C18 H17 F N4 O2 InChI=1S/C18H17FN4O2/c19-
    18(16(24)25)9-23(8-17(18)
    6-3-7-17)15-13-11-4-1-2-5
    -12(11)22-14(13)20-10-21-
    15/h1-2,4-5,10H,3,6-9H2,(
    H,24,25)(H,20,21,22)/t18-
    /m1/s1;
    DRYOZRKBYUHNNN-GOSISDBHSA-N    		 c1ccc2c(c1)c3c([nH]2)ncnc3N4C[C@](C5(C4)
    CCC5)(C(=O)O)F; c1ccc2c(c1)c3c([nH]2)ncn
    c3N4CC5(CCC5)C(C4)(C(=O)O)F; OC(=O)[C@]1
    (F)CN(CC12CCC2)c3ncnc4[nH]c5ccccc5c34; O
    =C(O)C1(F)CN(CC21CCC2)c1ncnc2[NH]c3ccccc
    3c12; OC(=O)[C]1(F)CN(CC12CCC2)c3ncnc4[n
    H]c5ccccc5c34    		 (8R)-8-fluoro-6-(9H-pyrimido[4,5-b]indol-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid
    34154
    QZG    		 2 C23 H41 N3 O5 InChI=1S/C23H41N3O5/c1-14
    (2)11-20(22(29)25-18(13-2
    7)12-17-9-10-24-21(17)28)
    26-23(30)31-19-7-5-16(6-8
    -19)15(3)4/h14-20,27H,5-1
    3H2,1-4H3,(H,24,28)(H,25,
    29)(H,26,30)/t16-,17-,18-
    ,19-,20-/m0/s1;
    SPCFKQMKRNNPLF-HVTWWXFQSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)CO)NC(=O)OC2CCC(CC2)C(C)C; C(=O)(NC(CC
    (C)C)C(NC(CC1C(=O)NCC1)CO)=O)OC2CCC(CC2)
    C(C)C; CC(C)C[CH](NC(=O)O[CH]1CC[CH](CC1
    )C(C)C)C(=O)N[CH](CO)C[CH]2CCNC2=O; CC(C
    )CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)OC2CCC(C
    C2)C(C)C; CC(C)C[C@H](NC(=O)O[C@H]1CC[C@
    @H](CC1)C(C)C)C(=O)N[C@H](CO)C[C@@H]2CCN
    C2=O    		 N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-({[trans-4-(propan-2-yl)cyclohexyl]oxy}carbonyl)-L-leucinamide
    34155
    QZH    		 3 C12 H17 N O6 S InChI=1S/C12H17NO6S/c1-6(
    15)8(11(16)17)10-13-9(12(
    18)19)7(20-10)4-2-3-5-14/
    h4,6,8,10,14-15H,2-3,5H2,
    1H3,(H,16,17)(H,18,19)/b7
    -4-/t6-,8-,10-/m1/s1;
    BOALIGCXNFYTIN-MSZSNGJQSA-N    		 C[CH](O)[CH]([CH]1SC(=CCCCO)C(=N1)C(O)=O
    )C(O)=O; C[C@@H](O)[C@H]([C@H]1SC(=C\CCC
    O)/C(=N1)C(O)=O)C(O)=O; CC(C(C1N=C(C(=CC
    CCO)S1)C(=O)O)C(=O)O)O; CC(C(C1N=C(/C(=C
    /CCCO)/S1)C(=O)O)C(=O)O)O    		 (5~{Z})-2-[1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-5-(4-oxidanylbutylidene)-2~{H}-1,3-thiazole-4-carboxylic acid
    34156
    QZI    		 1 C10 H7 Cl5 O3 InChI=1S/C10H7Cl5O3/c1-10
    (2,9(16)17)18-8-6(14)4(12
    )3(11)5(13)7(8)15/h1-2H3,
    (H,16,17);
    DZRRTVYFYXFKCY-UHFFFAOYSA-N    		 CC(C)(C(=O)O)Oc1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl
    ; Clc1c(OC(C)(C)C(=O)O)c(Cl)c(Cl)c(Cl)c1
    Cl; CC(C)(Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)C(
    O)=O    		 2-methyl-2-(pentachlorophenoxy)propanoic acid
    34157
    QZJ    		 2 C22 H39 N3 O5 InChI=1S/C22H39N3O5/c1-4-
    15-5-7-18(8-6-15)30-22(29
    )25-19(11-14(2)3)21(28)24
    -17(13-26)12-16-9-10-23-2
    0(16)27/h14-19,26H,4-13H2
    ,1-3H3,(H,23,27)(H,24,28)
    (H,25,29)/t15-,16-,17-,18
    -,19-/m0/s1;
    FKEFWVPHLKQZHR-VMXHOPILSA-N    		 CC[CH]1CC[CH](CC1)OC(=O)N[CH](CC(C)C)C(=
    O)N[CH](CO)C[CH]2CCNC2=O; CCC1CCC(CC1)OC
    (=O)NC(CC(C)C)C(=O)NC(CC2CCNC2=O)CO; CC[
    C@H]1CC[C@@H](CC1)OC(=O)N[C@@H](CC(C)C)C
    (=O)N[C@H](CO)C[C@@H]2CCNC2=O; CCC1CCC(C
    C1)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C
    @@H]2CCNC2=O)CO; C(CC1C(=O)NCC1)(NC(C(CC
    (C)C)NC(=O)OC2CCC(CC2)CC)=O)CO    		 N~2~-{[(trans-4-ethylcyclohexyl)oxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
    34158
    QZK
    CHEMBL3291009
    ZINC000169351260    		 1 C13 H15 N O8 P2 S InChI=1S/C13H15NO8P2S/c15
    -23(16,17)13(24(18,19)20)
    14-25(21,22)12-8-6-11(7-9
    -12)10-4-2-1-3-5-10/h1-9,
    13-14H,(H2,15,16,17)(H2,1
    8,19,20);
    SZOCMHFDKYEXMY-UHFFFAOYSA-N    		 O[P](O)(=O)C(N[S](=O)(=O)c1ccc(cc1)c2ccc
    cc2)[P](O)(O)=O; c1ccc(cc1)c2ccc(cc2)S(=
    O)(=O)NC(P(=O)(O)O)P(=O)(O)O; O=S(=O)(NC
    (P(=O)(O)O)P(=O)(O)O)c2ccc(c1ccccc1)cc2    		 {[(biphenyl-4-ylsulfonyl)amino]methanediyl}bis(phosphonic acid)
    34159
    QZL    		 2 C24 H25 Cl N4 O3 S InChI=1S/C24H25ClN4O3S/c1
    -16-8-9-28(13-16)33(31,32
    )29-14-18-6-7-19(25)10-21
    (18)22(15-29)24(30)27-23-
    12-26-11-17-4-2-3-5-20(17
    )23/h2-7,10-12,16,22H,8-9
    ,13-15H2,1H3,(H,27,30)/t1
    6-,22-/m1/s1;
    DHYOVGSVGPDDRX-OPAMFIHVSA-N    		 C[C@@H]1CCN(C1)[S](=O)(=O)N2C[C@@H](C(=O
    )Nc3cncc4ccccc34)c5cc(Cl)ccc5C2; O=S(=O)
    (N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc2
    1)N1CCC(C)C1; C[C@@H]1CCN(C1)S(=O)(=O)N2
    Cc3ccc(cc3[C@@H](C2)C(=O)Nc4cncc5c4cccc5
    )Cl; C[CH]1CCN(C1)[S](=O)(=O)N2C[CH](C(=
    O)Nc3cncc4ccccc34)c5cc(Cl)ccc5C2; CC1CCN
    (C1)S(=O)(=O)N2Cc3ccc(cc3C(C2)C(=O)Nc4cn
    cc5c4cccc5)Cl    		 (4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(3R)-3-methylpyrrolidine-1-sulfonyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
    34160
    QZM    		 2 C25 H28 N4 O7 InChI=1S/C25H28N4O7/c1-25
    (2,29-24(34)36-14-16-7-5-
    4-6-8-16)23-27-19(20(31)2
    2(33)28-23)21(32)26-12-11
    -15-9-10-17(30)18(13-15)3
    5-3/h4-10,13,30-31H,11-12
    ,14H2,1-3H3,(H,26,32)(H,2
    9,34)(H,27,28,33);
    WQZBRTOQONTBPI-UHFFFAOYSA-N    		 COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)C(C)(C
    )NC(=O)OCc3ccccc3)ccc1O; CC(C)(C1=NC(=C(
    C(=O)N1)O)C(=O)NCCc2ccc(c(c2)OC)O)NC(=O)
    OCc3ccccc3; c1(ccc(cc1OC)CCNC(=O)C3=C(C(
    =O)NC(C(C)(C)NC(=O)OCc2ccccc2)=N3)O)O    		 2-[2-[(cyclohexylmethyl-$l^{3}-oxidanyl)carbonylamino]propan-2-yl]-~{N}-[2-(5-methoxy-4-oxidanyl-cyclohexa-1,3,5-trien-1-yl)ethyl]-5-oxidanyl-6-oxidanylidene-pyrimidine-4-carboxamide;
    SJ000986192
    34161
    QZN
    CHEMBL4518045
    ZINC000095617240    		 1 C17 H24 Cl N3 O InChI=1S/C17H24ClN3O/c1-2
    -3-4-5-6-7-8-9-16-20-15-1
    2-13(18)10-11-14(15)17(22
    )21(16)19/h10-12H,2-9,19H
    2,1H3;
    PLTFJOYTWYIUIG-UHFFFAOYSA-N    		 CCCCCCCCCC1=Nc2cc(Cl)ccc2C(=O)N1N; Clc2c
    cc1c(N=C(N(C1=O)N)CCCCCCCCC)c2; CCCCCCCC
    CC1=Nc2cc(ccc2C(=O)N1N)Cl    		 3-amino-7-chloro-2-nonylquinazolin-4(3H)-one
    34162
    QZO    		 1 C17 H15 F N4 O2 InChI=1S/C17H15FN4O2/c18-
    8-1-2-10-12(5-8)21-15-14(
    10)16(20-7-19-15)22-4-3-9
    -11(6-22)13(9)17(23)24/h1
    -2,5,7,9,11,13H,3-4,6H2,(
    H,23,24)(H,19,20,21)/t9-,
    11+,13+/m1/s1;
    FZCZCOHJHKTFMC-CDMKHQONSA-N    		 c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CC[C@@H]5[C
    @H](C4)[C@H]5C(=O)O; O=C(O)C1C2CCN(CC12)
    c1ncnc2[NH]c3cc(F)ccc3c12; OC(=O)[CH]1[C
    H]2CCN(C[CH]12)c3ncnc4[nH]c5cc(F)ccc5c34
    ; c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCC5C(C4)
    C5C(=O)O; OC(=O)[C@H]1[C@@H]2CCN(C[C@H]1
    2)c3ncnc4[nH]c5cc(F)ccc5c34    		 (1S,6R,7S)-3-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
    34163
    QZP
    CHEMBL4083814
    ZINC000001673971    		 1 C11 H14 O2 InChI=1S/C11H14O2/c1-8(2)
    7-9-3-5-10(6-4-9)11(12)13
    /h3-6,8H,7H2,1-2H3,(H,12,
    13);
    VUBBCFWWSKOHTH-UHFFFAOYSA-N    		 CC(C)Cc1ccc(cc1)C(=O)O; CC(C)Cc1ccc(cc1)
    C(O)=O; c1c(CC(C)C)ccc(C(O)=O)c1    		 4-(2-methylpropyl)benzoic acid;
    4-isobutylbenzoic acid
    34164
    QZQ    		 1 C30 H46 O3 InChI=1S/C30H46O3/c1-18(2
    )19-10-15-30(25(32)33)17-
    16-28(6)20(24(19)30)8-9-2
    2-27(5)13-12-23(31)26(3,4
    )21(27)11-14-29(22,28)7/h
    12-13,19-24,31H,1,8-11,14
    -17H2,2-7H3,(H,32,33)/t19
    -,20+,21+,22+,23-,24+,27-
    ,28+,29+,30-/m0/s1;
    UTRVNRSDMIXTLN-BMTJSWHCSA-N    		 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]
    4[C@]([C@@]3(CC2)C)(CC[C@H]5[C@@]4(C=C[C
    @@H](C5(C)C)O)C)C)C(=O)O; CC(=C)[CH]1CC[
    C]2(CC[C]3(C)[CH](CC[CH]4[C]5(C)C=C[CH](
    O)C(C)(C)[CH]5CC[C]34C)[CH]12)C(O)=O; CC
    (=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C
    @@H]4[C@@]5(C)C=C[C@H](O)C(C)(C)[C@H]5CC
    [C@@]34C)[C@@H]12)C(O)=O; CC(=C)C1CCC2(C
    1C3CCC4C(C3(CC2)C)(CCC5C4(C=CC(C5(C)C)O)
    C)C)C(=O)O    		 Betulinic Acid
    34165
    QZR    		 2 C14 H13 N3 O2 S2 InChI=1S/C14H13N3O2S2/c1-
    9-7-12-13(15-8-16-14(12)2
    0-9)17-10-3-5-11(6-4-10)2
    1(2,18)19/h3-8H,1-2H3,(H,
    15,16,17);
    QVQHWPLHUNEREE-UHFFFAOYSA-N    		 Cc1cc2c(ncnc2s1)Nc3ccc(cc3)S(=O)(=O)C; C
    c1sc2ncnc(Nc3ccc(cc3)[S](C)(=O)=O)c2c1    		 6-methyl-~{N}-(4-methylsulfonylphenyl)thieno[2,3-d]pyrimidin-4-amine
    34166
    QZS    		 4 C31 H31 N7 O6 S InChI=1S/C31H31N7O6S/c32-
    28-7-2-6-27-29(17-24(20-3
    9)35-30(27)28)44-15-12-23
    -19-38(37-36-23)13-3-14-4
    3-25-5-1-4-21(16-25)18-34
    -31(40)22-8-10-26(11-9-22
    )45(33,41)42/h1-2,4-11,16
    -17,19-20H,3,12-15,18,32H
    2,(H,34,40)(H2,33,41,42);
    FPQWFGHHGQBTEL-UHFFFAOYSA-N    		 c1cc(cc(c1)OCCCn2cc(nn2)CCOc3cc(nc4c3ccc
    c4N)C=O)CNC(=O)c5ccc(cc5)S(=O)(=O)N; Nc1
    cccc2c(OCCc3cn(CCCOc4cccc(CNC(=O)c5ccc(c
    c5)[S](N)(=O)=O)c4)nn3)cc(C=O)nc12    		 ~{N}-[[3-[3-[4-[2-(8-azanyl-2-methanoyl-quinolin-4-yl)oxyethyl]-1,2,3-triazol-1-yl]propoxy]phenyl]methyl]-4-sulfamoyl-benzamide
    34167
    QZT
    CHEMBL1207
    ZINC000001692442    		 1 C4 H8 O S InChI=1S/C4H8OS/c5-6-3-1-
    2-4-6/h1-4H2;
    ISXOBTBCNRIIQO-UHFFFAOYSA-N    		 C1CCS(=O)C1; O=[S]1CCCC1 thiolane 1-oxide
    34168
    QZU    		 1 C23 H20 Cl N3 O3 InChI=1S/C23H20ClN3O3/c1-
    2-21(28)26-14-23(9-10-30-
    20-8-7-16(24)11-18(20)23)
    22(29)27-19-13-25-12-15-5
    -3-4-6-17(15)19/h2-8,11-1
    3H,1,9-10,14H2,(H,26,28)(
    H,27,29)/t23-/m0/s1;
    DWQRAXAUIMRQLB-QHCPKHFHSA-N    		 C=CC(=O)NCC1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cn
    cc4c3cccc4; C=CC(=O)NCC1(CCOc2ccc(Cl)cc2
    1)C(=O)Nc1cncc2ccccc21; Clc1ccc2OCC[C](C
    NC(=O)C=C)(C(=O)Nc3cncc4ccccc34)c2c1; Cl
    c1ccc2OCC[C@@](CNC(=O)C=C)(C(=O)Nc3cncc4
    ccccc34)c2c1; C=CC(=O)NC[C@]1(CCOc2c1cc(
    cc2)Cl)C(=O)Nc3cncc4c3cccc4    		 (4R)-6-chloro-N-(isoquinolin-4-yl)-4-[(prop-2-enamido)methyl]-3,4-dihydro-2H-1-benzopyran-4-carboxamide
    34169
    QZV    		 2 C46 H40 N2 O10 InChI=1S/C46H40N2O10/c1-2
    9-3-15-39-35(25-29)37(27-
    43(49)50)41(57-39)17-9-31
    -5-11-33(12-6-31)45(53)47
    -19-21-55-23-24-56-22-20-
    48-46(54)34-13-7-32(8-14-
    34)10-18-42-38(28-44(51)5
    2)36-26-30(2)4-16-40(36)5
    8-42/h3-8,11-16,25-26H,19
    -24,27-28H2,1-2H3,(H,47,5
    3)(H,48,54)(H,49,50)(H,51
    ,52);
    PWEZNMFJKKNKMN-UHFFFAOYSA-N    		 Cc1ccc2c(c1)c(c(o2)C#Cc3ccc(cc3)C(=O)NCC
    OCCOCCNC(=O)c4ccc(cc4)C#Cc5c(c6cc(ccc6o5
    )C)CC(=O)O)CC(=O)O; c6c(C#Cc2c(CC(O)=O)c
    1c(ccc(C)c1)o2)ccc(C(NCCOCCOCCNC(=O)c3cc
    c(cc3)C#Cc4oc5c(c4CC(O)=O)cc(cc5)C)=O)c6
    ; Cc1ccc2oc(C#Cc3ccc(cc3)C(=O)NCCOCCOCCN
    C(=O)c4ccc(cc4)C#Cc5oc6ccc(C)cc6c5CC(O)=
    O)c(CC(O)=O)c2c1    		 2,2'-{ethane-1,2-diylbis[oxyethane-2,1-diylcarbamoyl-4,1-phenyleneethyne-2,1-diyl(5-methyl-1-benzofuran-2,3-diyl)]}diacetic acid
    34170
    QZW
    CHEMBL5091510    		 1 C17 H15 N5 O S InChI=1S/C17H15N5OS/c1-10
    -21-16-15(17(22-10)23-8-1
    1-3-5-24-9-11)13(7-20-16)
    12-2-4-19-14(18)6-12/h2-7
    ,9H,8H2,1H3,(H2,18,19)(H,
    20,21,22);
    BWRQNVDGLTUELI-UHFFFAOYSA-N    		 Cc1nc2c(c(c[nH]2)c3ccnc(c3)N)c(n1)OCc4cc
    sc4; Cc1nc2[nH]cc(c3ccnc(N)c3)c2c(OCc4cs
    cc4)n1    		 4-[2-methyl-4-(thiophen-3-ylmethoxy)-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]pyridin-2-amine
    34171
    QZX    		 1 C17 H15 F N4 O2 InChI=1S/C17H15FN4O2/c18-
    8-1-2-10-12(5-8)21-15-14(
    10)16(20-7-19-15)22-4-3-9
    -11(6-22)13(9)17(23)24/h1
    -2,5,7,9,11,13H,3-4,6H2,(
    H,23,24)(H,19,20,21)/t9-,
    11+,13+/m0/s1;
    FZCZCOHJHKTFMC-UFGOTCBOSA-N    		 OC(=O)[C@@H]1[C@H]2CCN(C[C@@H]12)c3ncnc4
    [nH]c5cc(F)ccc5c34; O=C(O)C1C2CCN(CC12)c
    1ncnc2[NH]c3cc(F)ccc3c12; c1cc2c(cc1F)[n
    H]c3c2c(ncn3)N4CC[C@H]5[C@@H](C4)[C@@H]5
    C(=O)O; OC(=O)[CH]1[CH]2CCN(C[CH]12)c3nc
    nc4[nH]c5cc(F)ccc5c34; c1cc2c(cc1F)[nH]c
    3c2c(ncn3)N4CCC5C(C4)C5C(=O)O    		 (1R,6S,7R)-3-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
    34172
    QZY
    CHEMBL5198784    		 2 C27 H24 N2 O4 S InChI=1S/C27H24N2O4S/c1-2
    -29(18-19-9-5-3-6-10-19)2
    7(32)28-23-17-24(34-25(23
    )26(30)31)20-13-15-22(16-
    14-20)33-21-11-7-4-8-12-2
    1/h3-17H,2,18H2,1H3,(H,28
    ,32)(H,30,31);
    QMFIMKMXDIPTKO-UHFFFAOYSA-N    		 CCN(Cc1ccccc1)C(=O)Nc2cc(sc2C(O)=O)c3ccc
    (Oc4ccccc4)cc3; c1ccccc1Oc4ccc(c2cc(c(s2
    )C(O)=O)NC(=O)N(CC)Cc3ccccc3)cc4; CCN(Cc
    1ccccc1)C(=O)Nc2cc(sc2C(=O)O)c3ccc(cc3)O
    c4ccccc4    		 3-{[benzyl(ethyl)carbamoyl]amino}-5-(4-phenoxyphenyl)thiophene-2-carboxylic acid
    34173
    QZZ
    CHEMBL3394151
    ZINC000230584010    		 2 C20 H14 N2 O4 InChI=1S/C20H14N2O4/c1-26
    -15-4-2-3-14(9-15)18-10-1
    6(17(11-21)19(23)22-18)12
    -5-7-13(8-6-12)20(24)25/h
    2-10H,1H3,(H,22,23)(H,24,
    25);
    DYVOFZNYRIDQOP-UHFFFAOYSA-N    		 N#CC2=C(C=C(c1cccc(OC)c1)NC2=O)c3ccc(C(=
    O)O)cc3; COc1cccc(c1)C2=CC(=C(C(=O)N2)C#
    N)c3ccc(cc3)C(=O)O; COc1cccc(c1)C2=CC(=C
    (C#N)C(=O)N2)c3ccc(cc3)C(O)=O    		 4-[3-cyano-6-(3-methoxyphenyl)-2-oxo-1H-pyridin-4-yl]benzoic acid
    34174
    R
    ZINC000058649393    		 0 C18 H22 N5 O7 P InChI=1S/C18H22N5O7P/c24-
    7-12(11-4-2-1-3-5-11)22-1
    7-16-18(20-9-19-17)23(10-
    21-16)15-6-13(25)14(30-15
    )8-29-31(26,27)28/h1-5,9-
    10,12-15,24-25H,6-8H2,(H,
    19,20,22)(H2,26,27,28)/t1
    2-,13-,14+,15+/m0/s1;
    GPBCZRLFTIFYIP-BYNSBNAKSA-N    		 OC[CH](Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH]
    (CO[P](O)(O)=O)O3)c4ccccc4; c1ccc(cc1)[C
    @H](CO)Nc2c3c(ncn2)n(cn3)[C@H]4C[C@@H]([
    C@H](O4)COP(=O)(O)O)O; c1ccc(cc1)C(CO)Nc
    2c3c(ncn2)n(cn3)C4CC(C(O4)COP(=O)(O)O)O;
    OC[C@H](Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)
    [C@@H](CO[P](O)(O)=O)O3)c4ccccc4; O=P(O)
    (O)OCC4OC(n2cnc1c(ncnc12)NC(c3ccccc3)CO)
    CC4O    		 2'-DEOXY-N6-(R)STYRENE OXIDE ADENOSINE MONOPHOSPHATE
    34175
    R00
    ZINC000034191747    		 0 C19 H24 N2 O3 InChI=1S/C19H24N2O3/c20-1
    6(11-14-7-3-1-4-8-14)18(2
    2)13-21-17(19(23)24)12-15
    -9-5-2-6-10-15/h1-10,16-1
    8,21-22H,11-13,20H2,(H,23
    ,24)/t16-,17-,18-/m0/s1;
    CZBXMSVQJQIYRS-BZSNNMDCSA-N    		 c1ccc(cc1)C[C@@H]([C@H](CN[C@@H](Cc2cccc
    c2)C(=O)O)O)N; c1ccc(cc1)CC(C(CNC(Cc2ccc
    cc2)C(=O)O)O)N; N[CH](Cc1ccccc1)[CH](O)C
    N[CH](Cc2ccccc2)C(O)=O; N[C@@H](Cc1ccccc
    1)[C@@H](O)CN[C@@H](Cc2ccccc2)C(O)=O; O=
    C(O)C(NCC(O)C(N)Cc1ccccc1)Cc2ccccc2    		 N-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-L-phenylalanine
    34176
    R01
    CHEMBL65230
    DB03234    		 3 C24 H22 Br N O InChI=1S/C24H22BrNO/c1-3-
    16-26(2)17-18-4-6-19(7-5-
    18)20-8-10-21(11-9-20)24(
    27)22-12-14-23(25)15-13-2
    2/h3-15H,1,16-17H2,2H3;
    YATCZCSDJCQNAL-UHFFFAOYSA-N    		 CN(CC=C)Cc1ccc(cc1)c2ccc(cc2)C(=O)c3ccc(
    cc3)Br; CN(CC=C)Cc1ccc(cc1)c2ccc(cc2)C(=
    O)c3ccc(Br)cc3; C[N@@](CC=C)Cc1ccc(cc1)c
    2ccc(cc2)C(=O)c3ccc(cc3)Br; O=C(c1ccc(Br
    )cc1)c3ccc(c2ccc(cc2)CN(C\C=C)C)cc3    		 (4'-{[ALLYL(METHYL)AMINO]METHYL}-1,1'-BIPHENYL-4-YL)(4-BROMOPHENYL)METHANONE
    34177
    R02
    CHEMBL293005
    ZINC000013519667    		 3 C24 H26 Br N O2 InChI=1S/C24H26BrNO2/c1-2
    -13-26(22-9-10-22)15-19-1
    4-20(19)16-28-23-11-5-18(
    6-12-23)24(27)17-3-7-21(2
    5)8-4-17/h2-8,11-12,19-20
    ,22H,1,9-10,13-16H2/t19-,
    20-/m1/s1;
    ICPGWJRDLWZVKA-WOJBJXKFSA-N    		 C=CCN(CC1CC1COc2ccc(cc2)C(=O)c3ccc(cc3)B
    r)C4CC4; C=CC[N@@](C[C@H]1C[C@@H]1COc2cc
    c(cc2)C(=O)c3ccc(cc3)Br)C4CC4; Brc1ccc(c
    c1)C(=O)c4ccc(OCC2CC2CN(C\C=C)C3CC3)cc4;
    Brc1ccc(cc1)C(=O)c2ccc(OC[CH]3C[CH]3CN(
    CC=C)C4CC4)cc2; Brc1ccc(cc1)C(=O)c2ccc(O
    C[C@H]3C[C@@H]3CN(CC=C)C4CC4)cc2    		 {4-[((1S,2S)-2-{[ALLYL(CYCLOPROPYL)AMINO]METHYL}CYCLOPROPYL)METHOXY]PHENYL}(4-BROMOPHENYL)METHANONE
    34178
    R03
    CHEMBL66424
    DB03888
    ZINC000012504009    		 3 C24 H30 Br N3 O InChI=1S/C24H30BrN3O/c1-4
    -15-27(2)16-7-5-6-8-17-29
    -21-13-14-22-23(18-21)28(
    3)26-24(22)19-9-11-20(25)
    12-10-19/h4,9-14,18H,1,5-
    8,15-17H2,2-3H3;
    FNZKIJOTNKEJBF-UHFFFAOYSA-N    		 Brc3ccc(c2nn(c1cc(OCCCCCCN(C\C=C)C)ccc12
    )C)cc3; Cn1c2cc(ccc2c(n1)c3ccc(cc3)Br)OC
    CCCCCN(C)CC=C; Cn1c2cc(ccc2c(n1)c3ccc(cc
    3)Br)OCCCCCC[N@](C)CC=C; CN(CCCCCCOc1ccc
    2c(c1)n(C)nc2c3ccc(Br)cc3)CC=C    		 ALLYL-{6-[3-(4-BROMO-PHENYL)-1-METHYL-1H-INDAZOL-6-YL]OXY}HEXYL)-N-METHYLAMINE
    34179
    R04
    CHEMBL65730
    DB02139
    ZINC000003581378    		 3 C22 H23 Br F N3 O InChI=1S/C22H23BrFN3O/c1-
    4-11-26(2)12-5-6-13-28-21
    -15-20-18(14-19(21)24)22(
    25-27(20)3)16-7-9-17(23)1
    0-8-16/h4-10,14-15H,1,11-
    13H2,2-3H3/b6-5+;
    YDWPQZUWZDRRSE-AATRIKPKSA-N    		 CN(CC=C)C\C=C\COc1cc2n(C)nc(c3ccc(Br)cc3
    )c2cc1F; Cn1c2cc(c(cc2c(n1)c3ccc(cc3)Br)
    F)OC\C=C\C[N@](C)CC=C; CN(CC=C)CC=CCOc1c
    c2n(C)nc(c3ccc(Br)cc3)c2cc1F; Brc3ccc(c2
    nn(c1cc(OC/C=C/CN(C\C=C)C)c(F)cc12)C)cc3
    ; Cn1c2cc(c(cc2c(n1)c3ccc(cc3)Br)F)OCC=C
    CN(C)CC=C    		 (2E)-N-ALLYL-4-{[3-(4-BROMOPHENYL)-5-FLUORO-1-METHYL-1H-INDAZOL-6-YL]OXY}-N-METHYL-2-BUTEN-1-AMINE
    34180
    R05
    CHEMBL5093650    		 2 C19 H16 F2 N6 InChI=1S/C19H16F2N6/c1-10
    -26-18-17(12(8-24-18)11-5
    -6-23-16(22)7-11)19(27-10
    )25-9-13-14(20)3-2-4-15(1
    3)21/h2-8H,9H2,1H3,(H2,22
    ,23)(H2,24,25,26,27);
    KYOPCGIPHGGWMV-UHFFFAOYSA-N    		 Cc1nc2c(c(c[nH]2)c3ccnc(c3)N)c(n1)NCc4c(
    cccc4F)F; Cc1nc(NCc2c(F)cccc2F)c3c([nH]c
    c3c4ccnc(N)c4)n1    		 5-(2-azanylpyridin-4-yl)-~{N}-[[2,6-bis(fluoranyl)phenyl]methyl]-2-methyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
    34181
    R07
    CHEMBL4103104    		 4 C24 H20 F3 N3 O3 S InChI=1S/C24H20F3N3O3S/c1
    -14(24(25,26)27)28-13-30(
    29-11-10-18(31)22(32)21(2
    9)23(28)33)20-16-7-3-2-6-
    15(16)12-34-19-9-5-4-8-17
    (19)20/h2-11,14,20,32H,12
    -13H2,1H3/t14-,20+/m1/s1;
    XEOTUHPFOHTFEX-VLIAUNLRSA-N    		 C[C@@H](N1CN([C@H]2c3ccccc3CSc4ccccc24)N
    5C=CC(=O)C(=C5C1=O)O)C(F)(F)F; C1(=O)C=C
    N5C(=C1O)C(=O)N(CN5C3c2ccccc2SCc4c3cccc4
    )C(C(F)(F)F)C; CC(C(F)(F)F)N1CN(N2C=CC(=
    O)C(=C2C1=O)O)C3c4ccccc4CSc5c3cccc5; C[C
    H](N1CN([CH]2c3ccccc3CSc4ccccc24)N5C=CC(
    =O)C(=C5C1=O)O)C(F)(F)F; C[C@H](C(F)(F)F
    )N1CN(N2C=CC(=O)C(=C2C1=O)O)[C@H]3c4cccc
    c4CSc5c3cccc5    		 1-[(11S)-6,11-dihydrodibenzo[b,e]thiepin-11-yl]-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2,3-dihydro-1H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;
    RO-7
    34182
    R08    		 2 C24 H20 Cl N5 O2 InChI=1S/C24H20ClN5O2/c1-
    29-22(8-9-27-29)24(32)30-
    13-16-6-7-17(25)10-19(16)
    20(14-30)23(31)28-21-12-2
    6-11-15-4-2-3-5-18(15)21/
    h2-12,20H,13-14H2,1H3,(H,
    28,31)/t20-/m1/s1;
    LZTSPUJFXOCHAI-HXUWFJFHSA-N    		 Cn1c(ccn1)C(=O)N2Cc3ccc(cc3C(C2)C(=O)Nc4
    cncc5c4cccc5)Cl; Cn1c(ccn1)C(=O)N2Cc3ccc
    (cc3[C@@H](C2)C(=O)Nc4cncc5c4cccc5)Cl; C
    n1nccc1C(=O)N2C[CH](C(=O)Nc3cncc4ccccc34
    )c5cc(Cl)ccc5C2; O=C(N1Cc2ccc(Cl)cc2C(C1
    )C(=O)Nc1cncc2ccccc21)c1ccnn1C; Cn1nccc1
    C(=O)N2C[C@@H](C(=O)Nc3cncc4ccccc34)c5cc
    (Cl)ccc5C2    		 (4S)-6-chloro-N-(isoquinolin-4-yl)-2-(1-methyl-1H-pyrazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
    34183
    R09
    CHEMBL237571
    ZINC000028823774    		 4 C28 H25 N3 O3 S InChI=1S/C28H25N3O3S/c1-1
    8-15-24(35(4,32)33)9-10-2
    5(18)28-30-26(19-11-13-29
    -14-12-19)27(31(28)2)22-6
    -5-21-17-23(34-3)8-7-20(2
    1)16-22/h5-17H,1-4H3;
    ZDSNJSQTPLXCSG-UHFFFAOYSA-N    		 COc1ccc2cc(ccc2c1)c3n(C)c(nc3c4ccncc4)c5
    ccc(cc5C)[S](C)(=O)=O; Cc1cc(ccc1c2nc(c(
    n2C)c3ccc4cc(ccc4c3)OC)c5ccncc5)S(=O)(=O
    )C; O=S(=O)(c5cc(c(c3nc(c(c2cc1ccc(OC)cc
    1cc2)n3C)c4ccncc4)cc5)C)C    		 4-{5-(6-methoxynaphthalen-2-yl)-1-methyl-2-[2-methyl-4-(methylsulfonyl)phenyl]-1H-imidazol-4-yl}pyridine
    34184
    R0A    		 1 C19 H19 F N4 O3 InChI=1S/C19H19FN4O3/c20-
    11-2-3-13-14(6-11)23-17-1
    6(13)18(22-10-21-17)24-8-
    12(7-15(25)26)27-19(9-24)
    4-1-5-19/h2-3,6,10,12H,1,
    4-5,7-9H2,(H,25,26)(H,21,
    22,23)/t12-/m0/s1;
    HVBAXYAKMOCXCC-LBPRGKRZSA-N    		 c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CC(OC5(C4)C
    CC5)CC(=O)O; OC(=O)C[CH]1CN(CC2(CCC2)O1)
    c3ncnc4[nH]c5cc(F)ccc5c34; Fc1ccc2c3c([N
    H]c2c1)ncnc3N1CC2(CCC2)OC(C1)CC(=O)O; c1
    cc2c(cc1F)[nH]c3c2c(ncn3)N4C[C@@H](OC5(C
    4)CCC5)CC(=O)O; OC(=O)C[C@H]1CN(CC2(CCC2
    )O1)c3ncnc4[nH]c5cc(F)ccc5c34    		 [(6S)-8-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-5-oxa-8-azaspiro[3.5]nonan-6-yl]acetic acid
    34185
    R0B    		 1 C12 H19 N O5 S InChI=1S/C12H19NO5S/c1-3-
    4-5-7-9(12(17)18)13-10(19
    -7)8(6(2)14)11(15)16/h6,8
    ,10,13-14H,3-5H2,1-2H3,(H
    ,15,16)(H,17,18)/t6-,8-,1
    0-/m1/s1;
    XZQPLQFTHPIJQP-GTNGPMTGSA-N    		 CCCCC1=C(NC(S1)C(C(C)O)C(=O)O)C(=O)O; CC
    CCC1=C(N[C@H](S1)[C@@H]([C@@H](C)O)C(O)=
    O)C(O)=O; CCCCC1=C(N[C@H](S1)[C@@H]([C@@
    H](C)O)C(=O)O)C(=O)O; CCCCC1=C(N[CH](S1)
    [CH]([CH](C)O)C(O)=O)C(O)=O    		 (2~{R})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-5-butyl-2,3-dihydro-1,3-thiazole-4-carboxylic acid;
    hydrolyzed faropenem (ring-open form)
    34186
    R0C
    CHEMBL4437106    		 1 C19 H21 N7 O2 S InChI=1S/C19H21N7O2S/c1-2
    8-16(13-6-3-2-4-7-13)17(2
    7)22-19-25-24-18(29-19)21
    -14-9-11-26(12-14)15-8-5-
    10-20-23-15/h2-8,10,14,16
    H,9,11-12H2,1H3,(H,21,24)
    (H,22,25,27)/t14-,16+/m1/
    s1;
    KLQLQDLJJUAEGT-ZBFHGGJFSA-N    		 CO[C@@H](c1ccccc1)C(=O)Nc2nnc(s2)N[C@@H]
    3CCN(C3)c4cccnn4; COC(c1ccccc1)C(=O)Nc2n
    nc(s2)NC3CCN(C3)c4cccnn4; CO[CH](C(=O)Nc
    1sc(N[CH]2CCN(C2)c3cccnn3)nn1)c4ccccc4;
    CO[C@H](C(=O)Nc1sc(N[C@@H]2CCN(C2)c3cccn
    n3)nn1)c4ccccc4    		 (2~{S})-2-methoxy-2-phenyl-~{N}-[5-[[(3~{R})-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide
    34187
    R0D    		 4 C21 H19 Cl N2 O3 InChI=1S/C21H19ClN2O3/c22
    -14-5-6-16-15(11-14)21(13
    -23-16)7-9-24(10-8-21)20(
    25)19-12-26-17-3-1-2-4-18
    (17)27-19/h1-6,11,13,19H,
    7-10,12H2/t19-/m1/s1;
    FORRKPPZDDUANL-LJQANCHMSA-N    		 c1ccc2c(c1)OC[C@@H](O2)C(=O)N3CCC4(CC3)C
    =Nc5c4cc(cc5)Cl; Clc1ccc2N=CC3(CCN(CC3)C
    (=O)[CH]4COc5ccccc5O4)c2c1; Clc1ccc2N=CC
    3(CCN(CC3)C(=O)[C@H]4COc5ccccc5O4)c2c1;
    c1ccc2c(c1)OCC(O2)C(=O)N3CCC4(CC3)C=Nc5c
    4cc(cc5)Cl; C3CC2(c1cc(Cl)ccc1N=C2)CCN3C
    (C5COc4ccccc4O5)=O    		 (5-chloro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)[(2R)-2,3-dihydro-1,4-benzodioxin-2-yl]methanone
    34188
    R0E    		 0 C14 H22 N2 O3 InChI=1S/C14H22N2O3/c1-9(
    2)7-11-4-3-10-5-6-15-13(1
    0)14(19)16(11)8-12(17)18/
    h3-4,9-11,13,15H,5-8H2,1-
    2H3,(H,17,18)/t10-,11-,13
    -/m0/s1;
    NOUQCZCUPJZTJH-GVXVVHGQSA-N    		 CC(C)CC1C=CC2CCNC2C(=O)N1CC(=O)O; CC(C)C
    [CH]1C=C[CH]2CCN[CH]2C(=O)N1CC(O)=O; CC(
    C)C[C@@H]1C=C[C@H]2CCN[C@@H]2C(=O)N1CC(O
    )=O; CC(C)C[C@@H]1C=C[C@H]2CCN[C@@H]2C(=
    O)N1CC(=O)O    		 ProM-17;
    2-[(3~{a}~{R},6~{R},8~{a}~{S})-6-(2-methylpropyl)-8-oxidanylidene-1,2,3,3~{a},6,8~{a}-hexahydropyrrolo[2,3-c]azepin-7-yl]ethanoic acid
    34189
    R0F    		 2 C22 H21 Cl N4 O2 InChI=1S/C22H21ClN4O2/c1-
    24-21(28)13-27-11-15-6-7-
    16(23)8-18(15)19(12-27)22
    (29)26-20-10-25-9-14-4-2-
    3-5-17(14)20/h2-10,19H,11
    -13H2,1H3,(H,24,28)(H,26,
    29)/t19-/m1/s1;
    BNHZFFZRNBJNJB-LJQANCHMSA-N    		 CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c
    4cc(Cl)ccc4C1; CNC(=O)CN1Cc2ccc(cc2C(C1)
    C(=O)Nc3cncc4c3cccc4)Cl; CNC(=O)CN1C[CH]
    (C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1; CN
    C(=O)CN1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc
    4c3cccc4)Cl; CNC(=O)CN1Cc2ccc(Cl)cc2C(C1
    )C(=O)Nc1cncc2ccccc21    		 (4S)-6-chloro-N-(isoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
    34190
    R0G    		 4 C21 H23 N3 O InChI=1S/C21H23N3O/c22-13
    -15-7-9-18(10-8-15)25-21-
    19-6-2-1-4-16(19)12-20(21
    )24-11-3-5-17(23)14-24/h1
    -2,4,6-10,17,20-21H,3,5,1
    1-12,14,23H2/t17-,20-,21-
    /m1/s1;
    IVKKIBLLVHIRDV-DUXKGJEZSA-N    		 c21c(cccc1)C(C(C2)N3CCCC(C3)N)Oc4ccc(cc4
    )C#N; c1ccc2c(c1)CC(C2Oc3ccc(cc3)C#N)N4C
    CCC(C4)N; c1ccc2c(c1)C[C@H]([C@@H]2Oc3cc
    c(cc3)C#N)N4CCC[C@H](C4)N; N[CH]1CCCN(C1
    )[CH]2Cc3ccccc3[CH]2Oc4ccc(cc4)C#N; N[C@
    @H]1CCCN(C1)[C@@H]2Cc3ccccc3[C@H]2Oc4ccc
    (cc4)C#N    		 4-({(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl}oxy)benzonitrile
    34191
    R0H    		 1 C17 H17 F N4 O3 InChI=1S/C17H17FN4O3/c1-2
    5-16(24)17(8-23)4-5-22(7-
    17)15-13-11-3-2-10(18)6-1
    2(11)21-14(13)19-9-20-15/
    h2-3,6,9,23H,4-5,7-8H2,1H
    3,(H,19,20,21)/t17-/m1/s1;
    OVLJZTWXOSQLFV-QGZVFWFLSA-N    		 COC(=O)[C@]1(CO)CCN(C1)c2ncnc3[nH]c4cc(F
    )ccc4c23; COC(=O)[C@@]1(CCN(C1)c2c3c4ccc
    (cc4[nH]c3ncn2)F)CO; O=C(OC)C1(CCN(C1)c1
    ncnc2[NH]c3cc(F)ccc3c12)CO; COC(=O)[C]1(
    CO)CCN(C1)c2ncnc3[nH]c4cc(F)ccc4c23; COC
    (=O)C1(CCN(C1)c2c3c4ccc(cc4[nH]c3ncn2)F)
    CO    		 methyl (3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-3-(hydroxymethyl)pyrrolidine-3-carboxylate
    34192
    R0I    		 2 C24 H26 N7 Pt InChI=1S/C14H12N2.C7H9N5.
    C2H2.CH3.Pt/c1-9-3-5-11-7
    -8-12-6-4-10(2)16-14(12)1
    3(11)15-9;1-11-4-7(12(2)5
    -11)6-3-8-10-9-6;1-2;;/h3
    -8H,1-2H3;3-4H,1-2H3,(H,8
    ,9,10);1-2H;1H3;/q-2;+1;;
    ;+4;
    DGCRSFURYLTMIA-UHFFFAOYSA-N    		 Cn1c(c[n+](C)c1[Pt++]2(C)N3C(=CC=C4C=CC5
    =CC=C(C)N2C5=C34)C)c6[nH]nnc6.C=C; CC1=C
    C=C2C=CC3=CC=C(N4C3=C2N1[Pt+2]45(C=C5)(C
    )c6n(c(c[n+]6C)c7cnn[nH]7)C)C    		 1-[1,3-dimethyl-4-(1~{H}-1,2,3-triazol-5-yl)imidazol-1-ium-2-yl]-1,2',11'-trimethyl-spiro[1$l^{6}-platinacycloprop-2-ene-1,15'-1,12-diaza-15$l^{6}-platinatetracyclo[10.2.1.0^{5,14}.0^{8,13}]pentadeca-2,4,6,8,10,13-hexaene]
    34193
    R0J
    CHEMBL4641189    		 1 C20 H18 Cl F3 N6 O InChI=1S/C20H18ClF3N6O/c2
    1-16-5-4-14-18(26-16)27-1
    7(28(14)9-1-7-20(22,23)24
    )11-29-15-10-25-8-6-13(15
    )30(19(29)31)12-2-3-12/h4
    -6,8,10,12H,1-3,7,9,11H2;
    LFTDMBPFJHQLEH-UHFFFAOYSA-N    		 FC(F)(F)CCCn1c(CN2C(=O)N(C3CC3)c4ccncc24
    )nc5nc(Cl)ccc15; C(N3C(N(C1CC1)c2c3cncc2
    )=O)c5n(CCCC(F)(F)F)c4c(nc(Cl)cc4)n5; c1
    cc(nc2c1n(c(n2)CN3c4cnccc4N(C3=O)C5CC5)C
    CCC(F)(F)F)Cl    		 3-{[5-chloro-1-(4,4,4-trifluorobutyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl}-1-cyclopropyl-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one
    34194
    R0K    		 0 C11 H18 N2 O7 InChI=1S/C11H18N2O7/c12-6
    (10(17)18)4-5-8(14)13-7(1
    1(19)20)2-1-3-9(15)16/h6-
    7H,1-5,12H2,(H,13,14)(H,1
    5,16)(H,17,18)(H,19,20)/t
    6-,7-/m0/s1;
    BNHWWOOHGADOAL-BQBZGAKWSA-N    		 N[CH](CCC(=O)N[CH](CCCC(O)=O)C(O)=O)C(O)
    =O; N[C@@H](CCC(=O)N[C@@H](CCCC(O)=O)C(O
    )=O)C(O)=O; C(CC(C(=O)O)NC(=O)CCC(C(=O)O
    )N)CC(=O)O; C(C[C@@H](C(=O)O)NC(=O)CC[C@
    @H](C(=O)O)N)CC(=O)O    		 (2~{S})-2-[[(4~{S})-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]hexanedioic acid
    34195
    R0L    		 2 C15 H13 F N4 O3 InChI=1S/C15H13FN4O3/c16-
    8-1-2-9-10(5-8)19-13-12(9
    )14(18-7-17-13)20-3-4-23-
    11(6-20)15(21)22/h1-2,5,7
    ,11H,3-4,6H2,(H,21,22)(H,
    17,18,19)/t11-/m1/s1;
    LNMHSQWGJNVQMD-LLVKDONJSA-N    		 c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCO[C@H](C4
    )C(=O)O; O=C(O)C1CN(CCO1)c1ncnc2[NH]c3cc
    (F)ccc3c12; OC(=O)[C@H]1CN(CCO1)c2ncnc3[
    nH]c4cc(F)ccc4c23; c1cc2c(cc1F)[nH]c3c2c
    (ncn3)N4CCOC(C4)C(=O)O; OC(=O)[CH]1CN(CC
    O1)c2ncnc3[nH]c4cc(F)ccc4c23    		 (2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholine-2-carboxylic acid
    34196
    R0M
    ZINC000002018107    		 0 C7 H10 O2 InChI=1S/C7H10O2/c1-2-3-4
    -5-6-7(8)9/h3-6H,2H2,1H3,
    (H,8,9)/b4-3+,6-5+;
    GYTGOLDQGRPDNF-VNKDHWASSA-N    		 CCC=CC=CC(=O)O; CC/C=C/C=C/C(O)=O; CC/C=
    C/C=C/C(=O)O; CCC=CC=CC(O)=O; [C@H](\C=C
    \CC)=[C@H]C(=O)O    		 (2E,4E)-hepta-2,4-dienoic acid
    34197
    R0N
    CHEMBL4282338
    DB12974
    ZINC000095616570    		 1 C18 H21 F3 N4 O3 S InChI=1S/C18H21F3N4O3S/c1
    -10(26)11(2)28-16-15(18(1
    9,20)21)9-23-17(25-16)24-
    12-3-5-13(6-4-12)29(22,27
    )14-7-8-14/h3-6,9-11,14,2
    2,26H,7-8H2,1-2H3,(H,23,2
    4,25)/t10-,11-,29+/m1/s1;
    UELYDGOOJPRWGF-SRQXXRKNSA-N    		 c3(c(nc(Nc2ccc(S(C1CC1)(N)O)cc2)nc3)OC(C
    (O)C)C)C(F)(F)F; CC(C(C)Oc1c(cnc(n1)Nc2c
    cc(cc2)S(=N)(=O)C3CC3)C(F)(F)F)O; C[CH](
    O)[CH](C)Oc1nc(Nc2ccc(cc2)[S](=N)(=O)C3C
    C3)ncc1C(F)(F)F; C[C@H]([C@@H](C)Oc1c(cn
    c(n1)Nc2ccc(cc2)S(=N)(=O)C3CC3)C(F)(F)F)
    O; C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(cc2)[
    S@](=N)(=O)C3CC3)ncc1C(F)(F)F    		 Roniciclib;
    BAY 1000394
    34198
    R0O    		 1 C32 H32 F3 N9 O InChI=1S/C32H32F3N9O/c1-2
    0-6-7-21(15-27(20)39-29-2
    5-18-37-43(3)30(25)41-28(
    40-29)22-5-4-10-36-17-22)
    31(45)38-24-9-8-23(26(16-
    24)32(33,34)35)19-44-13-1
    1-42(2)12-14-44/h4-10,15-
    18H,11-14,19H2,1-3H3,(H,3
    8,45)(H,39,40,41);
    ILZAZQWZEHBYCH-UHFFFAOYSA-N    		 Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(
    =O)Nc5ccc(c(c5)C(F)(F)F)CN6CCN(CC6)C; CN
    1CCN(CC1)Cc2ccc(NC(=O)c3ccc(C)c(Nc4nc(nc
    5n(C)ncc45)c6cccnc6)c3)cc2C(F)(F)F    		 4-methyl-~{N}-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
    34199
    R0P
    CHEMBL4639912    		 1 C21 H23 N5 O3 S InChI=1S/C21H23N5O3S/c1-3
    0(28,29)10-2-9-24-17(11-1
    5-12-22-7-5-18(15)24)14-2
    5-20-13-23-8-6-19(20)26(2
    1(25)27)16-3-4-16/h5-8,11
    -13,16H,2-4,9-10,14H2,1H3;
    HPUMCVZMWTYLTM-UHFFFAOYSA-N    		 C[S](=O)(=O)CCCn1c(CN2C(=O)N(C3CC3)c4ccn
    cc24)cc5cnccc15; CS(=O)(=O)CCCn1c2ccncc2
    cc1CN3c4cnccc4N(C3=O)C5CC5; C(N3C(N(C1CC
    1)c2c3cncc2)=O)c5cc4cnccc4n5CCCS(C)(=O)=
    O    		 1-cyclopropyl-3-({1-[3-(methylsulfonyl)propyl]-1H-pyrrolo[3,2-c]pyridin-2-yl}methyl)-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one
    34200
    R0Q    		 1 C22 H20 Cl N3 O4 InChI=1S/C22H20ClN3O4/c1-
    29-21(28)25-13-22(8-9-30-
    19-7-6-15(23)10-17(19)22)
    20(27)26-18-12-24-11-14-4
    -2-3-5-16(14)18/h2-7,10-1
    2H,8-9,13H2,1H3,(H,25,28)
    (H,26,27)/t22-/m0/s1;
    XCYDEVNRWFWHLA-QFIPXVFZSA-N    		 COC(=O)NCC1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cnc
    c4c3cccc4; COC(=O)NC[C]1(CCOc2ccc(Cl)cc1
    2)C(=O)Nc3cncc4ccccc34; COC(=O)NC[C@]1(C
    COc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4; CO
    C(=O)NC[C@]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cn
    cc4ccccc34; O=C(OC)NCC1(CCOc2ccc(Cl)cc21
    )C(=O)Nc1cncc2ccccc21    		 methyl ({(4R)-6-chloro-4-[(isoquinolin-4-yl)carbamoyl]-3,4-dihydro-2H-1-benzopyran-4-yl}methyl)carbamate
    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)(download the PDF file).
  • 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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