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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
    41801
    XAR
    ZINC000058650779    		 0 C12 H16 N5 O5 P InChI=1S/C12H16N5O5P/c13-
    11-10-12(15-5-14-11)17(6-
    16-10)8-2-1-7(9(18)3-8)4-
    22-23(19,20)21/h1-2,5-9,1
    8H,3-4H2,(H2,13,14,15)(H2
    ,19,20,21)/t7-,8-,9+/m1/s
    1;
    CZNHTUYPRVHNIW-HLTSFMKQSA-N    		 Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO
    [P](O)(O)=O)C=C3; O=P(O)(O)OCC3C=CC(n1c2
    ncnc(c2nc1)N)CC3O; c1nc(c2c(n1)n(cn2)C3C
    C(C(C=C3)COP(=O)(O)O)O)N; c1nc(c2c(n1)n(
    cn2)[C@H]3C[C@@H]([C@H](C=C3)COP(=O)(O)O
    )O)N; Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](
    CO[P](O)(O)=O)C=C3    		 [(1R,4S,6S)-4-(6-AMINO-9H-PURIN-9-YL)-6-HYDROXYCYCLOHEX-2-EN-1-YL]METHYL DIHYDROGEN PHOSPHATE
    41802
    XAT
    DB03460
    ZINC000008221270    		 3 C40 H56 O4 InChI=1S/C40H56O4/c1-29(1
    7-13-19-31(3)21-23-39-35(
    5,6)25-33(41)27-37(39,9)4
    3-39)15-11-12-16-30(2)18-
    14-20-32(4)22-24-40-36(7,
    8)26-34(42)28-38(40,10)44
    -40/h11-24,33-34,41-42H,2
    5-28H2,1-10H3/b12-11+,17-
    13+,18-14+,23-21+,24-22+,
    29-15+,30-16+,31-19+,32-2
    0+/t33-,34-,37+,38+,39-,4
    0-/m0/s1;
    SZCBXWMUOPQSOX-WVJDLNGLSA-N    		 CC(=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]12O
    [C@]1(C)C[C@@H](O)CC2(C)C)/C=C/C=C(C)/C=
    C/[C@@]34O[C@]3(C)C[C@@H](O)CC4(C)C; CC(
    =CC=CC=C(C)C=CC=C(C)C=CC12C(CC(CC1(O2)C)
    O)(C)C)C=CC=C(C)C=CC34C(CC(CC3(O4)C)O)(C
    )C; C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@@]12
    O[C@@]1(C[C@H](CC2(C)C)O)C)/C)/C)/C=C/C=
    C(/C=C/[C@@]34O[C@@]3(C[C@H](CC4(C)C)O)C
    )\C; CC(=CC=CC=C(C)C=CC=C(C)C=C[C]12O[C]
    1(C)C[CH](O)CC2(C)C)C=CC=C(C)C=C[C]34O[C
    ]3(C)C[CH](O)CC4(C)C; OC1CC(C)(C)C2(OC2(
    C)C1)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C
    (/C=C/C34OC4(C)CC(O)CC3(C)C)C)C)C)C    		 (3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'- TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL;
    VIOLAXANTHIN
    41803
    XAV
    CHEMBL1086580
    ZINC000013467799    		 6 C14 H11 F3 N2 O S InChI=1S/C14H11F3N2OS/c15
    -14(16,17)9-3-1-8(2-4-9)1
    2-18-11-5-6-21-7-10(11)13
    (20)19-12/h1-4H,5-7H2,(H,
    18,19,20);
    KLGQSVMIPOVQAX-UHFFFAOYSA-N    		 c1cc(ccc1c2nc3c(c(n2)O)CSCC3)C(F)(F)F; O
    c1nc(nc2CCSCc12)c3ccc(cc3)C(F)(F)F    		 2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-ol
    41804
    XAW    		 2 C21 H28 Cl N3 O InChI=1S/C21H28ClN3O/c22-
    17-1-2-18(23)19(10-17)24-
    3-5-25(6-4-24)20(26)21-11
    -14-7-15(12-21)9-16(8-14)
    13-21/h1-2,10,14-16H,3-9,
    11-13,23H2/t14-,15+,16-,2
    1-;
    SNWNZTLWPJKTEO-OFIQSVQDSA-N    		 Nc1ccc(Cl)cc1N2CCN(CC2)C(=O)C34CC5CC(CC(
    C5)C3)C4; c1cc(c(cc1Cl)N2CCN(CC2)C(=O)C3
    4CC5CC(C3)CC(C5)C4)N; O=C(N1CCN(CC1)c1cc
    (Cl)ccc1N)C12CC3CC(C1)CC(C3)C2    		 [(3s,5s,7s)-adamantan-1-yl][4-(2-amino-5-chlorophenyl)piperazin-1-yl]methanone
    41805
    XAX    		 16 C10 H13 Mo N5 O8 P S3 InChI=1S/C10H14N5O6PS2.Mo
    .H2O.O.S/c11-10-14-7-4(8(
    16)15-10)12-3-6(24)5(23)2
    (21-9(3)13-7)1-20-22(17,1
    8)19;;;;/h2-3,9,12,23-24H
    ,1H2,(H2,17,18,19)(H4,11,
    13,14,15,16);;1H2;;/q;+3;
    ;;/p-3/t2-,3+,9-;;;;/m1..
    ../s1;
    OIQYCPXIZLGKQT-BKZHXLINSA-K    		 NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@H](CO[P](
    O)(O)=O)C4=C3S[Mo](O)(=O)(=S)S4)C(=O)N1;
    C(C1C2=C(C3C(O1)NC4=C(N3)C(=O)NC(=N4)N)
    S[Mo](=O)(=S)(S2)O)OP(=O)(O)O; C([C@@H]1
    C2=C([C@H]3[C@@H](O1)NC4=C(N3)C(=O)NC(=N
    4)N)S[Mo](=O)(=S)(S2)O)OP(=O)(O)O; NC1=N
    C2=C(N[CH]3[CH](N2)O[CH](CO[P](O)(O)=O)C
    4=C3S[Mo](O)(=O)(=S)S4)C(=O)N1; O=P(O)(O
    )OCC2OC3NC=4N=C(NC(=O)C=4NC3C=1S[Mo](=O)
    (=S)(O)SC=12)N    		 {[(5aR,8R,9aR)-2-amino-4-oxo-6,7-di(sulfanyl-kappaS)-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl dihydrogenato(2-) phosphate}(hydroxy)oxo(thioxo)molybdenum
    41806
    XAY    		 1 C25 H21 N3 O4 InChI=1S/C25H21N3O4/c1-16
    -9-11-18(12-10-16)23(29)2
    7-20-6-4-5-17(14-20)13-19
    (15-26)24(30)28-22-8-3-2-
    7-21(22)25(31)32/h2-12,14
    ,19H,13H2,1H3,(H,27,29)(H
    ,28,30)(H,31,32)/t19-/m0/
    s1;
    HDTWPJOTTCXUOT-IBGZPJMESA-N    		 Cc1ccc(cc1)C(=O)Nc2cccc(C[CH](C#N)C(=O)N
    c3ccccc3C(O)=O)c2; Cc1ccc(cc1)C(=O)Nc2cc
    cc(c2)C[C@@H](C#N)C(=O)Nc3ccccc3C(=O)O;
    Cc1ccc(cc1)C(=O)Nc2cccc(C[C@@H](C#N)C(=O
    )Nc3ccccc3C(O)=O)c2; Cc1ccc(cc1)C(=O)Nc2
    cccc(c2)CC(C#N)C(=O)Nc3ccccc3C(=O)O; OC(
    =O)c1ccccc1NC(=O)C(C#N)Cc2cc(ccc2)NC(c3c
    cc(cc3)C)=O    		 2-{[(2S)-2-cyano-3-{3-[(4-methylbenzene-1-carbonyl)amino]phenyl}propanoyl]amino}benzoic acid
    41807
    XAZ
    CHEMBL1916048
    ZINC000019089919    		 1 C8 H10 N4 InChI=1S/C8H10N4/c1-5-3-6
    (2)12-8(10-5)4-7(9)11-12/
    h3-4H,1-2H3,(H2,9,11);
    JTTOBYJUZIFSFJ-UHFFFAOYSA-N    		 Cc1cc(C)n2nc(N)cc2n1; Cc1cc(n2c(n1)cc(n2
    )N)C; n1c(cc(n2nc(cc12)N)C)C    		 5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-amine
    41808
    XB0    		 1 C20 H21 N O3 InChI=1S/C20H21NO3/c1-12(
    2)15-10-7-11-16-17(15)21-
    18(20(22)23)19(16)24-13(3
    )14-8-5-4-6-9-14/h4-13,21
    H,1-3H3,(H,22,23)/t13-/m0
    /s1;
    RUGCETAGWUDNRQ-ZDUSSCGKSA-N    		 C[C@@H](c1ccccc1)Oc2c3cccc(c3[nH]c2C(=O)
    O)C(C)C; CC(C)c1cccc2c1[nH]c(c2OC(C)c3cc
    ccc3)C(=O)O; CC(C)c1cccc2c1[nH]c(C(O)=O)
    c2O[C@@H](C)c3ccccc3; CC(C)c1cccc2c1[nH]
    c(C(O)=O)c2O[CH](C)c3ccccc3    		 3-[(1~{S})-1-phenylethoxy]-7-propan-2-yl-1~{H}-indole-2-carboxylic acid
    41809
    XB1    		 1 C17 H27 N7 O3 S2 InChI=1S/C17H27N7O3S2/c1-
    22-13-12(14(25)23(2)17(22
    )26)20-16(21-13)29-11-3-4
    -18-15(28)19-5-6-24-7-9-2
    7-10-8-24/h3-11H2,1-2H3,(
    H,20,21)(H2,18,19,28);
    DFOUYIHNRZAXAX-UHFFFAOYSA-N    		 CN1c2c(nc([nH]2)SCCCNC(=S)NCCN3CCOCC3)C(
    =O)N(C1=O)C; CN1C(=O)N(C)c2[nH]c(SCCCNC(
    =S)NCCN3CCOCC3)nc2C1=O; C(CCSc2nc1C(=O)N
    (C(N(c1n2)C)=O)C)NC(NCCN3CCOCC3)=S    		 N-{3-[(1,3-dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)sulfanyl]propyl}-N'-[2-(morpholin-4-yl)ethyl]thiourea
    41810
    XB2
    CHEMBL4297517
    DB14921    		 3 C15 H19 N3 O2 InChI=1S/C15H19N3O2/c1-10
    (2)18-14(19)9-13(17-15(18
    )20)16-11(3)12-7-5-4-6-8-
    12/h4-11,16H,1-3H3,(H,17,
    20)/t11-/m0/s1;
    RLCLASQCAPXVLM-NSHDSACASA-N    		 CC(C)N1C(=O)NC(=CC1=O)N[CH](C)c2ccccc2;
    CC(C)N1C(=O)C=C(NC1=O)NC(C)c2ccccc2; C[C
    @@H](c1ccccc1)NC2=CC(=O)N(C(=O)N2)C(C)C;
    CC(C)N1C(=O)NC(=CC1=O)N[C@@H](C)c2ccccc
    2    		 6-[[(1~{S})-1-phenylethyl]amino]-3-propan-2-yl-1~{H}-pyrimidine-2,4-dione
    41811
    XB3    		 1 C42 H47 N9 O16 P2 InChI=1S/C42H47N9O16P2/c1
    -20-12-26-27(13-21(20)2)5
    1-31(54)14-25(24-10-8-23(
    9-11-24)22-6-4-3-5-7-22)4
    2(51)39(47-41(59)48-40(42
    )58)49(26)15-28(52)33(55)
    29(53)16-64-68(60,61)67-6
    9(62,63)65-17-30-34(56)35
    (57)38(66-30)50-19-46-32-
    36(43)44-18-45-37(32)50/h
    3-13,18-19,25,28-31,33-35
    ,38,52-57H,14-17H2,1-2H3,
    (H,60,61)(H,62,63)(H2,43,
    44,45)(H,48,58,59)/t25-,2
    8-,29+,30+,31+,33-,34+,35
    +,38+,42-/m0/s1;
    GILKOAUHLVTXHU-DRZNBKSLSA-N    		 Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=
    O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)
    n4cnc5c(N)ncnc45)C6=NC(=O)NC(=O)[C]67[CH
    ](C[CH](O)N7c2cc1C)c8ccc(cc8)c9ccccc9; C
    c1cc2c(cc1C)N3[C@@H](C[C@H]([C@]34C(=O)N
    C(=O)N=C4N2C[C@@H]([C@@H]([C@@H](COP(=O)
    (O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](
    O5)n6cnc7c6ncnc7N)O)O)O)O)O)c8ccc(cc8)c9
    ccccc9)O; Cc1cc2N(C[C@H](O)[C@H](O)[C@H]
    (O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]
    ([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C6=NC
    (=O)NC(=O)[C@]67[C@@H](C[C@@H](O)N7c2cc1
    C)c8ccc(cc8)c9ccccc9; Cc1cc2c(cc1C)N1C(O
    )CC(c3ccc(cc3)c3ccccc3)C11C(=O)NC(=O)N=C
    1N2CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC1O
    C(n2cnc3c(N)ncnc32)C(O)C1O; Cc1cc2c(cc1C
    )N3C(CC(C34C(=O)NC(=O)N=C4N2CC(C(C(COP(=
    O)(O)OP(=O)(O)OCC5C(C(C(O5)n6cnc7c6ncnc7
    N)O)O)O)O)O)c8ccc(cc8)c9ccccc9)O    		 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-[(1R,3S,3aS,13R)-3-([1,1'-biphenyl]-4-yl)-1-hydroxy-10,11-dimethyl-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)
    41812
    XB4    		 1 C19 H19 F N2 O3 InChI=1S/C19H19FN2O3/c1-4
    -25-18-14(8-11(20)9-21-18
    )15-13-7-5-6-12(10(2)3)16
    (13)22-17(15)19(23)24/h5-
    10,22H,4H2,1-3H3,(H,23,24
    );
    JXCQXSXBRUCDNT-UHFFFAOYSA-N    		 CCOc1c(cc(cn1)F)c2c3cccc(c3[nH]c2C(=O)O)
    C(C)C; CCOc1ncc(F)cc1c2c([nH]c3c(cccc23)
    C(C)C)C(O)=O    		 3-(2-ethoxy-5-fluoranyl-pyridin-3-yl)-7-propan-2-yl-1~{H}-indole-2-carboxylic acid
    41813
    XB5    		 1 C29 H36 N6 O2 InChI=1S/C29H36N6O2/c1-7-
    35-11-10-28(32-35)24-15-2
    2(14-23(16-24)25-18-30-34
    (6)19-25)21(3)31-29(36)27
    -17-26(9-8-20(27)2)37-13-
    12-33(4)5/h8-11,14-19,21H
    ,7,12-13H2,1-6H3,(H,31,36
    );
    ZOMNORZQANASQP-UHFFFAOYSA-N    		 CCn1ccc(n1)c2cc(cc(c2)C(C)NC(=O)c3cc(ccc
    3C)OCCN(C)C)c4cnn(c4)C; CCn1ccc(n1)c1cc(
    cc(c1)c1cn(C)nc1)C(C)NC(=O)c1cc(OCCN(C)C
    )ccc1C; CCn1ccc(n1)c2cc(cc(c2)[C@@H](C)N
    C(=O)c3cc(ccc3C)OCCN(C)C)c4cnn(c4)C; CCn
    1ccc(n1)c2cc(cc(c2)c3cnn(C)c3)[CH](C)NC(
    =O)c4cc(OCCN(C)C)ccc4C; CCn1ccc(n1)c2cc(
    cc(c2)c3cnn(C)c3)[C@@H](C)NC(=O)c4cc(OCC
    N(C)C)ccc4C    		 5-[2-(dimethylamino)ethoxy]-N-{(1R)-1-[(3M,5P)-3-(1-ethyl-1H-pyrazol-3-yl)-5-(1-methyl-1H-pyrazol-4-yl)phenyl]ethyl}-2-methylbenzamide
    41814
    XB6    		 2 C42 H47 N9 O16 P2 InChI=1S/C42H47N9O16P2/c1
    -21-14-26-27(15-22(21)2)5
    1(31(54)13-10-23-8-11-25(
    12-9-23)24-6-4-3-5-7-24)3
    3-39(47-42(59)48-40(33)58
    )49(26)16-28(52)34(55)29(
    53)17-64-68(60,61)67-69(6
    2,63)65-18-30-35(56)36(57
    )41(66-30)50-20-46-32-37(
    43)44-19-45-38(32)50/h3-9
    ,11-12,14-15,19-20,28-30,
    34-36,41,52-53,55-57H,10,
    13,16-18H2,1-2H3,(H,60,61
    )(H,62,63)(H2,43,44,45)(H
    2,47,48,58,59)/t28-,29+,3
    0+,34-,35+,36+,41+/m0/s1;
    FIJOLFZARJMJRA-OPYFKSRPSA-N    		 Cc1cc2c(cc1C)N(C3=C(N2C[C@@H]([C@@H]([C@
    @H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C
    @H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O)N
    C(=O)NC3=O)C(=O)CCc7ccc(cc7)c8ccccc8; Cc
    1cc2c(cc1C)N(CC(O)C(O)C(O)COP(=O)(O)OP(=
    O)(O)OCC1OC(n3cnc4c(N)ncnc43)C(O)C1O)C=1
    NC(=O)NC(=O)C=1N2C(=O)CCc1ccc(cc1)c1cccc
    c1; Cc1cc2c(cc1C)N(C3=C(N2CC(C(C(COP(=O)
    (O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)
    O)O)O)O)O)NC(=O)NC3=O)C(=O)CCc7ccc(cc7)c
    8ccccc8; Cc1cc2N(C[CH](O)[CH](O)[CH](O)C
    O[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](
    O)[CH]3O)n4cnc5c(N)ncnc45)C6=C(N(C(=O)CC
    c7ccc(cc7)c8ccccc8)c2cc1C)C(=O)NC(=O)N6;
    Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](
    O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)
    [C@@H]3O)n4cnc5c(N)ncnc45)C6=C(N(C(=O)CC
    c7ccc(cc7)c8ccccc8)c2cc1C)C(=O)NC(=O)N6    		 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-{5-[3-([1,1'-biphenyl]-4-yl)propanoyl]-7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl}-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)
    41815
    XB7
    CHEMBL296419
    DB00637
    ZINC000000601274    		 7 C28 H31 F N4 O InChI=1S/C28H31FN4O/c1-34
    -25-12-8-21(9-13-25)14-17
    -32-18-15-24(16-19-32)30-
    28-31-26-4-2-3-5-27(26)33
    (28)20-22-6-10-23(29)11-7
    -22/h2-13,24H,14-20H2,1H3
    ,(H,30,31);
    GXDALQBWZGODGZ-UHFFFAOYSA-N    		 COc1ccc(CCN2CCC(CC2)Nc3nc4ccccc4n3Cc5ccc
    (F)cc5)cc1; COc1ccc(cc1)CCN2CCC(CC2)Nc3n
    c4ccccc4n3Cc5ccc(cc5)F; COc1ccc(cc1)CCN2
    CCC(CC2)Nc4n(c3c(cccc3)n4)Cc5ccc(cc5)F    		 1-[(4-fluorophenyl)methyl]-N-{1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}-1H-benzimidazol-2-amine
    41816
    XB8    		 1 C28 H32 F N O2 InChI=1S/C28H32FNO2/c1-31
    -27-18-7-13-24(28(27)32-2
    1-22-10-3-2-4-11-22)20-30
    (25-15-8-16-25)19-9-14-23
    -12-5-6-17-26(23)29/h2-7,
    10-13,17-18,25H,8-9,14-16
    ,19-21H2,1H3;
    KZOIYQAEEQKJSB-UHFFFAOYSA-N    		 COc1cccc(c1OCc2ccccc2)CN(CCCc3ccccc3F)C4
    CCC4; COc1cccc(CN(CCCc2ccccc2F)C3CCC3)c1
    OCc4ccccc4    		 ~{N}-[3-(2-fluorophenyl)propyl]-~{N}-[(3-methoxy-2-phenylmethoxy-phenyl)methyl]cyclobutanamine
    41817
    XB9    		 0 C6 H13 N2 O7 P InChI=1S/C6H13N2O7P/c7-6(
    10)8-5-1-3(9)4(15-5)2-14-
    16(11,12)13/h3-5,9H,1-2H2
    ,(H3,7,8,10)(H2,11,12,13)
    /t3-,4+,5+/m0/s1;
    HSXUVWHNWPQKRN-VPENINKCSA-N    		 C1C(C(OC1NC(=O)N)COP(=O)(O)O)O; C1[C@@H]
    ([C@H](O[C@H]1NC(=O)N)COP(=O)(O)O)O; NC(
    =O)N[CH]1C[CH](O)[CH](CO[P](O)(O)=O)O1;
    NC(=O)N[C@H]1C[C@H](O)[C@@H](CO[P](O)(O)
    =O)O1; OC1CC(NC(=O)N)OC1COP(=O)(O)O    		 N-carbamoyl-2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosylamine
    41818
    XBA
    CHEMBL5179405    		 2 C19 H23 F N2 O3 S InChI=1S/C19H23FN2O3S/c20
    -15-7-13(25-9-11-1-2-11)8
    -16-18(15)19(24)22-17(21-
    16)10-26-14-5-3-12(23)4-6
    -14/h7-8,11-12,14,23H,1-6
    ,9-10H2,(H,21,22,24)/t12-
    ,14-;
    NKZDEFKPZSLQRF-MQMHXKEQSA-N    		 c1c(cc(c2c1N=C(NC2=O)CSC3CCC(CC3)O)F)OCC
    4CC4; C1CC(CCC1SCC3=Nc2cc(cc(c2C(N3)=O)F
    )OCC4CC4)O; O[CH]1CC[CH](CC1)SCC2=Nc3cc(
    OCC4CC4)cc(F)c3C(=O)N2; O[C@@H]1CC[C@H](
    CC1)SCC2=Nc3cc(OCC4CC4)cc(F)c3C(=O)N2    		 7-(cyclopropylmethoxy)-5-fluoro-2-{[(trans-4-hydroxycyclohexyl)sulfanyl]methyl}quinazolin-4(3H)-one
    41819
    XBB
    DB04504
    ZINC000022039222    		 0 C5 H10 N2 InChI=1S/C5H10N2/c6-5-2-1
    -3-7-4-5/h3,5H,1-2,4,6H2/
    t5-/m1/s1;
    SEECZTVWJNGUEJ-RXMQYKEDSA-N    		 N1=CCCC(N)C1; C1C[C@H](CN=C1)N; C1CC(CN=
    C1)N; N[CH]1CCC=NC1; N[C@@H]1CCC=NC1    		 (3S)-2,3,4,5-TETRAHYDROPYRIDIN-3-AMINE
    41820
    XBC
    CHEMBL5284570
    ZINC000060003953    		 4 C33 H51 N O8 InChI=1S/C33H51NO8/c1-7-1
    2-26(35)22(4)32(39)34-16-
    11-10-14-21(3)31(38)23(5)
    29-15-9-8-13-20(2)27(36)1
    8-24-17-25(41-6)19-28(37)
    30(24)33(40)42-29/h8-11,1
    7,19-23,26-27,29,31,35-38
    H,7,12-16,18H2,1-6H3,(H,3
    4,39)/b9-8-,11-10-/t20-,2
    1+,22+,23+,26-,27+,29-,31
    +/m0/s1;
    UXPPKIOUXFFKDI-QGMVIAOPSA-N    		 CCCC(C(C)C(=O)NCC=CCC(C)C(C(C)C1CC=CCC(C
    (Cc2cc(cc(c2C(=O)O1)O)OC)O)C)O)O; CCC[CH
    ](O)[CH](C)C(=O)NCC=CC[CH](C)[CH](O)[CH]
    (C)[CH]1CC=CC[CH](C)[CH](O)Cc2cc(OC)cc(O
    )c2C(=O)O1; CCC[C@H](O)[C@@H](C)C(=O)NC\
    C=C/C[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1C\
    C=C/C[C@H](C)[C@H](O)Cc2cc(OC)cc(O)c2C(=
    O)O1; CCC[C@@H]([C@@H](C)C(=O)NC/C=C\C[C
    @@H](C)[C@H]([C@H](C)[C@@H]1C/C=C\C[C@@H
    ]([C@@H](Cc2cc(cc(c2C(=O)O1)O)OC)O)C)O)O
    ; CCCC(O)C(C)C(=O)NC\C=C/CC(C)C(O)C(C)C1
    CC=CCC(C)C(O)Cc2cc(OC)cc(O)c2C(=O)O1    		 Cruentaren A;
    (2R,3S)-N-{(2Z,5R,6R,7S)-7-[(3S,5Z,8S,9R)-9,14-dihydroxy-12-methoxy-8-methyl-1-oxo-3,4,7,8,9,10-hexahydro-1H-2-benzoxacyclododecin-3-yl]-6-hydroxy-5-methyloct-2-en-1-yl}-3-hydroxy-2-methylhexanamide
    41821
    XBD
    CHEMBL4639395    		 2 C26 H28 F3 N7 O2 InChI=1S/C26H28F3N7O2/c1-
    33-10-12-35(13-11-33)17-8
    -9-19(22(14-17)38-3)31-25
    -30-15-21-23(32-25)34(2)2
    0-7-5-4-6-18(20)24(37)36(
    21)16-26(27,28)29/h4-9,14
    -15H,10-13,16H2,1-3H3,(H,
    30,31,32);
    OQFCHSFVWSLDAO-UHFFFAOYSA-N    		 n3c(Nc2ccc(N1CCN(C)CC1)cc2OC)ncc4c3N(C)c
    5ccccc5C(N4CC(F)(F)F)=O; COc1cc(ccc1Nc2n
    cc3N(CC(F)(F)F)C(=O)c4ccccc4N(C)c3n2)N5C
    CN(C)CC5; CN1CCN(CC1)c2ccc(c(c2)OC)Nc3nc
    c4c(n3)N(c5ccccc5C(=O)N4CC(F)(F)F)C    		 2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-11-methyl-5-(2,2,2-trifluoroethyl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
    41822
    XBE    		 2 C10 H8 O9 S3 InChI=1S/C10H8O9S3/c11-20
    (12,13)7-2-1-6-3-8(21(14,
    15)16)5-10(9(6)4-7)22(17,
    18)19/h1-5H,(H,11,12,13)(
    H,14,15,16)(H,17,18,19);
    FEWNRIKJXAQRJJ-UHFFFAOYSA-N    		 O[S](=O)(=O)c1ccc2cc(cc(c2c1)[S](O)(=O)=
    O)[S](O)(=O)=O; c1cc(cc2c1cc(cc2S(=O)(=O
    )O)S(=O)(=O)O)S(=O)(=O)O    		 naphthalene-1,3,7-trisulfonic acid
    41823
    XBF    		 1 C16 H25 N O4 InChI=1S/C16H25NO4/c1-3-4
    -5-6-7-8-9-17(2)16(21)12-
    10-13(18)15(20)14(19)11-1
    2/h10-11,18-20H,3-9H2,1-2
    H3;
    HUVVKGRTMBOPNF-UHFFFAOYSA-N    		 CCCCCCCCN(C)C(=O)c1cc(O)c(O)c(O)c1; CCCC
    CCCCN(C)C(=O)c1cc(c(c(c1)O)O)O    		 ~{N}-methyl-~{N}-octyl-3,4,5-tris(oxidanyl)benzamide
    41824
    XBG
    ZINC000002540010    		 0 C8 H13 N O2 InChI=1S/C8H13NO2/c10-8(1
    1)7-4-5-2-1-3-6(5)9-7/h5-
    7,9H,1-4H2,(H,10,11)/t5-,
    6-,7-/m0/s1;
    OQHKEWIEKYQINX-ACZMJKKPSA-N    		 OC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1; C1C[C
    @H]2C[C@H](N[C@H]2C1)C(=O)O; O=C(O)C1NC2
    CCCC2C1; C1CC2CC(NC2C1)C(=O)O; OC(=O)[CH
    ]1C[CH]2CCC[CH]2N1    		 (2S,3AS,6AS)-OCTAHYDROCYCLOPENTA[B]PYRROLE-2-CARBOXYLIC-ACID
    41825
    XBH    		 2 C19 H16 F3 N3 S InChI=1S/C19H16F3N3S/c20-
    19(21,22)17-9-15(7-8-23-1
    7)24-10-16-11-25-18(26-16
    )14-5-3-13(4-6-14)12-1-2-
    12/h3-9,11-12H,1-2,10H2,(
    H,23,24);
    MNFFCZFIFAZOEV-UHFFFAOYSA-N    		 c1cc(ccc1c2ncc(s2)CNc3ccnc(c3)C(F)(F)F)C
    4CC4; FC(F)(F)c1cc(NCc2sc(nc2)c3ccc(cc3)
    C4CC4)ccn1    		 ~{N}-[[2-(4-cyclopropylphenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
    41826
    XBJ
    CHEMBL1236782
    ZINC000058638704    		 5 C23 H27 F N4 O4 InChI=1S/C23H27FN4O4/c1-2
    3(2,30)15-10-25-11-17(15)
    27-21-13-8-19(31-3)20(32-
    4)9-16(13)26-22(28-21)14-
    7-12(24)5-6-18(14)29/h5-9
    ,15,17,25,29-30H,10-11H2,
    1-4H3,(H,26,27,28)/t15-,1
    7-/m1/s1;
    HZASIAXCPXTISQ-NVXWUHKLSA-N    		 COc1cc2nc(nc(N[C@@H]3CNC[C@H]3C(C)(C)O)c
    2cc1OC)c4cc(F)ccc4O; CC(C)(C1CNCC1Nc2c3c
    c(c(cc3nc(n2)c4cc(ccc4O)F)OC)OC)O; Fc4cc
    (c2nc(NC1C(CNC1)C(O)(C)C)c3cc(OC)c(OC)cc
    3n2)c(O)cc4; CC(C)([C@@H]1CNC[C@H]1Nc2c3
    cc(c(cc3nc(n2)c4cc(ccc4O)F)OC)OC)O; COc1
    cc2nc(nc(N[CH]3CNC[CH]3C(C)(C)O)c2cc1OC)
    c4cc(F)ccc4O    		 4-FLUORO-2-(4-{[(3S,4R)-4-(1-HYDROXY-1-METHYLETHYL)PYRROLIDIN-3-YL]AMINO}-6,7-DIMETHOXYQUINAZOLIN-2-YL)PHENOL
    41827
    XBK
    ZINC000098209606    		 1 C33 H47 N O12 InChI=1S/C33H47NO12/c1-20
    -13-9-6-4-3-5-7-11-15-23(
    45-32-30(39)28(34)29(38)2
    1(2)44-32)17-25-27(31(40)
    41)24(36)19-33(42,46-25)1
    8-22(35)14-10-8-12-16-26(
    37)43-20/h3-12,15-16,20-2
    5,27-30,32,35-36,38-39,42
    H,13-14,17-19,34H2,1-2H3,
    (H,40,41)/b4-3+,7-5+,9-6+
    ,10-8+,15-11+,16-12+/t20-
    ,21-,22+,23+,24+,25+,27-,
    28+,29-,30+,32+,33-/m1/s1;
    SQKHCBHOKICFHY-FNNGFRNWSA-N    		 CC1CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC=CC
    =CC(=O)O1)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O
    )N)O; C[CH]1CC=CC=CC=CC=C[CH](C[CH]2O[C]
    (O)(C[CH](O)CC=CC=CC(=O)O1)C[CH](O)[CH]2
    C(O)=O)O[CH]3O[CH](C)[CH](O)[CH](N)[CH]3
    O; O=C(O)C1C(O)CC3(O)OC1CC(OC2OC(C)C(O)C
    (N)C2O)C=CC=CC=CC=CCC(OC(=O)C=CC=CCC(O)C
    3)C; C[C@@H]1C\C=C\C=C\C=C\C=C\[C@@H](C[
    C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C\C=C
    \C=C\C(=O)O1)O)O)O)C(=O)O)O[C@H]3[C@H]([
    C@H]([C@@H]([C@H](O3)C)O)N)O; C[C@@H]1C/
    C=C/C=C/C=C/C=C/[C@@H](C[C@@H]2O[C@](O)(
    C[C@@H](O)C/C=C/C=C/C(=O)O1)C[C@H](O)[C@
    H]2C(O)=O)O[C@@H]3O[C@H](C)[C@@H](O)[C@H
    ](N)[C@@H]3O    		 4,5-DE-EPOXYPIMARICIN
    41828
    XBL
    ZINC000013532900    		 2 C19 H17 N5 InChI=1S/C19H17N5/c1-13-2
    0-21-18-16-8-4-5-9-17(16)
    19(22-24(13)18)23-11-10-1
    4-6-2-3-7-15(14)12-23/h2-
    9H,10-12H2,1H3;
    NMJYSGXBNVGFPT-UHFFFAOYSA-N    		 n1nc2c5c(c(nn2c1C)N4Cc3ccccc3CC4)cccc5;
    Cc1nnc2n1nc(N3CCc4ccccc4C3)c5ccccc25; Cc
    1nnc2n1nc(c3c2cccc3)N4CCc5ccccc5C4    		 6-(3,4-dihydroisoquinolin-2(1H)-yl)-3-methyl-[1,2,4]triazolo[3,4-a]phthalazine
    41829
    XBM
    CHEMBL4757011    		 4 C20 H23 Cl2 N3 O5 S InChI=1S/C20H23Cl2N3O5S/c
    1-12(2)18(20(27)24-28)23-
    19(26)17(8-13-6-4-3-5-7-1
    3)25-31(29,30)16-10-14(21
    )9-15(22)11-16/h3-7,9-12,
    17-18,25,28H,8H2,1-2H3,(H
    ,23,26)(H,24,27)/t17-,18-
    /m0/s1;
    OEORWLJKQWVGLS-ROUUACIJSA-N    		 CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)N[S](=O
    )(=O)c2cc(Cl)cc(Cl)c2)C(=O)NO; C(C(NC(C(
    C)C)C(NO)=O)=O)(Cc1ccccc1)NS(=O)(=O)c2cc
    (cc(c2)Cl)Cl; CC(C)[C@@H](C(=O)NO)NC(=O)
    [C@H](Cc1ccccc1)NS(=O)(=O)c2cc(cc(c2)Cl)
    Cl; CC(C)C(C(=O)NO)NC(=O)C(Cc1ccccc1)NS(
    =O)(=O)c2cc(cc(c2)Cl)Cl; CC(C)[CH](NC(=O
    )[CH](Cc1ccccc1)N[S](=O)(=O)c2cc(Cl)cc(C
    l)c2)C(=O)NO    		 N-[(3,5-dichlorophenyl)sulfonyl]-L-phenylalanyl-N-hydroxy-L-valinamide
    41830
    XBO    		 0 Mo7 O24 InChI=1S/7Mo.24O/q;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;2*+1;
    2*+2;
    NYHCXVHTJMRCCX-UHFFFAOYSA-N    		 O=[Mo]123(=O)O[Mo]4567O[Mo]89(=O)(=O)O[M
    o]%10%11(=O)(=O)O[Mo](=O)(=O)(O1)([O+]4%
    10)[O++]25[Mo]%12(=O)(=O)(O3)O[Mo](=O)(=
    O)(O8)([O+]6%12)[O++]79%11; O=[Mo]123(=O
    )O[Mo]45(=O)(=O)[O+2]16[Mo]7(=O)(=O)(O2)
    O[Mo]89(=O)(=O)[O+]7[Mo]612(O3)[O+]4[Mo]
    3(=O)(=O)([O+2]81[Mo](=O)(=O)(O3)(O9)O2)
    O5    		 HEPTAMOLYBDATE
    41831
    XBP    		 20 C5 H12 O11 P2 InChI=1S/C5H12O11P2/c6-3(
    1-15-17(9,10)11)5(8)4(7)2
    -16-18(12,13)14/h3,5-6,8H
    ,1-2H2,(H2,9,10,11)(H2,12
    ,13,14)/t3-,5+/m1/s1;
    YAHZABJORDUQGO-WUJLRWPWSA-N    		 O[CH](CO[P](O)(O)=O)[CH](O)C(=O)CO[P](O)
    (O)=O; O=P(O)(O)OCC(=O)C(O)C(O)COP(=O)(O
    )O; C(C(C(C(=O)COP(=O)(O)O)O)O)OP(=O)(O)
    O; O[C@H](CO[P](O)(O)=O)[C@H](O)C(=O)CO[
    P](O)(O)=O; C([C@H]([C@@H](C(=O)COP(=O)(
    O)O)O)O)OP(=O)(O)O    		 XYLULOSE-1,5-BISPHOSPHATE
    41832
    XBQ
    CHEMBL4471665    		 12 C29 H33 N5 O6 S InChI=1S/C29H33N5O6S/c1-3
    2(23-10-12-24(40-2)13-11-
    23)29(37)26(18-21-6-4-3-5
    -7-21)31-27(35)19-33-16-1
    7-34(20-28(33)36)41(38,39
    )25-14-8-22(30)9-15-25/h3
    -15,26H,16-20,30H2,1-2H3,
    (H,31,35)/t26-/m0/s1;
    REXBCEZWZOLFMN-SANMLTNESA-N    		 CN(c1ccc(cc1)OC)C(=O)[C@H](Cc2ccccc2)NC(
    =O)CN3CCN(CC3=O)S(=O)(=O)c4ccc(cc4)N; CO
    c1ccc(cc1)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O
    )CN3CCN(CC3=O)[S](=O)(=O)c4ccc(N)cc4; CN
    (c1ccc(cc1)OC)C(=O)C(Cc2ccccc2)NC(=O)CN3
    CCN(CC3=O)S(=O)(=O)c4ccc(cc4)N; COc1ccc(
    cc1)N(C)C(=O)[CH](Cc2ccccc2)NC(=O)CN3CCN
    (CC3=O)[S](=O)(=O)c4ccc(N)cc4; O=S(=O)(c
    1ccc(N)cc1)N1CC(=O)N(CC(=O)NC(Cc2ccccc2)
    C(=O)N(C)c2ccc(OC)cc2)CC1    		 Nalpha-{[4-(4-aminobenzene-1-sulfonyl)-2-oxopiperazin-1-yl]acetyl}-N-(4-methoxyphenyl)-N-methyl-L-phenylalaninamide
    41833
    XBR
    ZINC000263620721    		 2 C20 H19 Cl N2 O2 InChI=1S/C20H19ClN2O2/c21
    -14-7-5-13(6-8-14)20-19-1
    6(9-11-23(20)12-10-18(24)
    25)15-3-1-2-4-17(15)22-19
    /h1-8,20,22H,9-12H2,(H,24
    ,25)/t20-/m1/s1;
    LVUWGHOKMIGPFO-HXUWFJFHSA-N    		 c1ccc2c(c1)c3c([nH]2)[C@H](N(CC3)CCC(=O)
    O)c4ccc(cc4)Cl; OC(=O)CCN1CCc2c([nH]c3cc
    ccc23)[CH]1c4ccc(Cl)cc4; c1ccc2c(c1)c3c(
    [nH]2)C(N(CC3)CCC(=O)O)c4ccc(cc4)Cl; OC(
    =O)CCN1CCc2c([nH]c3ccccc23)[C@H]1c4ccc(C
    l)cc4    		 3-(1-(4-Chlorophenyl)-3,4-dihydro-1H-pyrido(3,4-b)indol-2(9H)-yl)propanoic acid
    41834
    XBS
    CHEMBL4082603    		 2 C15 H13 B O4 InChI=1S/C15H13BO4/c17-15
    (18)13-3-1-2-12(10-13)5-4
    -11-6-8-14(9-7-11)16(19)2
    0/h1-10,19-20H,(H,17,18)/
    b5-4+;
    YDRUKHFGOZJRHC-SNAWJCMRSA-N    		 OB(O)c1ccc(/C=C/c2cccc(c2)C(O)=O)cc1; B(
    c1ccc(cc1)/C=C/c2cccc(c2)C(=O)O)(O)O; OB
    (O)c1ccc(C=Cc2cccc(c2)C(O)=O)cc1; c2c(cc
    (\C=C\c1ccc(B(O)O)cc1)cc2)C(O)=O; B(c1cc
    c(cc1)C=Cc2cccc(c2)C(=O)O)(O)O    		 3-[(E)-2-(4-boronophenyl)ethenyl]benzoic acid
    41835
    XBT
    ZINC000005922096    		 1 C7 H13 N S InChI=1S/C7H13NS/c1-3-6(2
    )7-8-4-5-9-7/h6H,3-5H2,1-
    2H3/t6-/m1/s1;
    SAWWKXMIPYUIBW-ZCFIWIBFSA-N    		 CC[C@@H](C)C1=NCCS1; CC[CH](C)C1=NCCS1;
    CCC(C)C1=NCCS1    		 2-[(1R)-1-methylpropyl]-4,5-dihydro-1,3-thiazole;
    2-sec-butyl-4,5-dihydrothiazole
    41836
    XBU
    CHEMBL3753562
    ZINC000031158121    		 3 C19 H16 O7 InChI=1S/C19H16O7/c1-25-1
    8(24)19(10-11-2-6-13(20)7
    -3-11)15(16(22)17(23)26-1
    9)12-4-8-14(21)9-5-12/h2-
    9,20-22H,10H2,1H3/t19-/m1
    /s1;
    AEKPZNDJHWFONI-LJQANCHMSA-N    		 COC(=O)[C]1(Cc2ccc(O)cc2)OC(=O)C(=C1c3cc
    c(O)cc3)O; COC(=O)C1(C(=C(C(=O)O1)O)c2cc
    c(cc2)O)Cc3ccc(cc3)O; COC(=O)[C@]1(Cc2cc
    c(O)cc2)OC(=O)C(=C1c3ccc(O)cc3)O; COC(=O
    )[C@]1(C(=C(C(=O)O1)O)c2ccc(cc2)O)Cc3ccc
    (cc3)O    		 methyl (2~{R})-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-oxidanyl-5-oxidanylidene-furan-2-carboxylate
    41837
    XBV
    CHEMBL1221913
    ZINC000014210921    		 1 C24 H21 Cl F3 N5 O3 InChI=1S/C24H21ClF3N5O3/c
    25-14-4-7-21(29-10-14)31-
    24(36)17-12-32(13-20(27)2
    8)11-16(17)23(35)30-19-6-
    5-15(9-18(19)26)33-8-2-1-
    3-22(33)34/h1-10,16-17,20
    H,11-13H2,(H,30,35)(H,29,
    31,36)/t16-,17-/m0/s1;
    DVMCMTVFXINJGW-IRXDYDNUSA-N    		 FC(F)CN4CC(C(=O)Nc2ccc(N1C=CC=CC1=O)cc2F
    )C(C(=O)Nc3ncc(Cl)cc3)C4; FC(F)CN1C[C@@H
    ]([C@H](C1)C(=O)Nc2ccc(cc2F)N3C=CC=CC3=O
    )C(=O)Nc4ccc(Cl)cn4; c1cc(c(cc1N2C=CC=CC
    2=O)F)NC(=O)[C@H]3C[N@](C[C@@H]3C(=O)Nc4
    ccc(cn4)Cl)CC(F)F; FC(F)CN1C[CH]([CH](C1
    )C(=O)Nc2ccc(cc2F)N3C=CC=CC3=O)C(=O)Nc4c
    cc(Cl)cn4; c1cc(c(cc1N2C=CC=CC2=O)F)NC(=
    O)C3CN(CC3C(=O)Nc4ccc(cn4)Cl)CC(F)F    		 (3R,4R)-1-(2,2-DIFLUORO-ETHYL)-PYRROLIDINE-3,4-DICARBOXYLIC ACID 3-[(5-CHLORO-PYRIDIN-2-YL)-AMIDE]-4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}
    41838
    XBW    		 2 C13 H12 N2 O InChI=1S/C13H12N2O/c16-13
    (12-8-4-5-9-14-12)15-10-1
    1-6-2-1-3-7-11/h1-9H,10H2
    ,(H,15,16);
    NNIFYECULHSHBH-UHFFFAOYSA-N    		 c1ccc(cc1)CNC(=O)c2ccccn2; O=C(NCc1ccccc
    1)c2ccccn2    		 ~{N}-(phenylmethyl)pyridine-2-carboxamide
    41839
    XBY    		 1 C20 H20 F3 N3 O2 InChI=1S/C20H20F3N3O2/c1-
    11-8-17(26-28-11)13(3)25-
    19(27)18-12(2)15(10-24-18
    )9-14-4-6-16(7-5-14)20(21
    ,22)23/h4-8,10,13,24H,9H2
    ,1-3H3,(H,25,27)/t13-/m1/
    s1;
    GROSLFWKUCPUQW-CYBMUJFWSA-N    		 C[C@@H](NC(=O)c1[nH]cc(Cc2ccc(cc2)C(F)(F
    )F)c1C)c3cc(C)on3; Cc1cc(no1)C(C)NC(=O)c
    2c(c(c[nH]2)Cc3ccc(cc3)C(F)(F)F)C; C[CH]
    (NC(=O)c1[nH]cc(Cc2ccc(cc2)C(F)(F)F)c1C)
    c3cc(C)on3; c3cc(Cc2c(c(C(NC(c1cc(C)on1)
    C)=O)nc2)C)ccc3C(F)(F)F; Cc1cc(no1)[C@@H
    ](C)NC(=O)c2c(c(c[nH]2)Cc3ccc(cc3)C(F)(F
    )F)C    		 3-methyl-N-[(1R)-1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-{[4-(trifluoromethyl)phenyl]methyl}-1H-pyrrole-2-carboxamide
    41840
    XBZ
    CHEMBL1797280
    ZINC000001692473    		 2 C9 H12 InChI=1S/C9H12/c1-7-4-5-8
    (2)9(3)6-7/h4-6H,1-3H3;
    GWHJZXXIDMPWGX-UHFFFAOYSA-N    		 Cc1ccc(c(c1)C)C; Cc1ccc(C)c(C)c1; c1c(cc
    c(c1C)C)C    		 1,2,4-trimethylbenzene
    41841
    XC    		 0 C9 H16 N3 O7 P InChI=1S/C9H16N3O7P/c10-7
    -1-2-12(9(14)11-7)8-3-5(1
    3)6(19-8)4-18-20(15,16)17
    /h5-6,8,13H,1-4H2,(H2,10,
    11,14)(H2,15,16,17)/t5-,6
    -,8-/m1/s1;
    RARHVLRQJXIMCB-ATRFCDNQSA-N    		 NC1=NC(=O)N(CC1)[C@H]2C[C@@H](O)[C@@H](C
    O[P](O)(O)=O)O2; C1CN(C(=O)N=C1N)[C@H]2C
    [C@H]([C@H](O2)COP(=O)(O)O)O; NC1=NC(=O)
    N(CC1)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2
    ; C1CN(C(=O)N=C1N)C2CC(C(O2)COP(=O)(O)O)
    O    		 [(2~{R},3~{R},5~{R})-5-(6-azanyl-2-oxidanylidene-4,5-dihydropyrimidin-3-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
    41842
    XC0
    ZINC000001570971    		 0 C8 H17 N O2 InChI=1S/C8H17NO2/c1-2-3-
    4-5-6-7(9)8(10)11/h7H,2-6
    ,9H2,1H3,(H,10,11)/t7-/m0
    /s1;
    AKVBCGQVQXPRLD-ZETCQYMHSA-N    		 CCCCCCC(C(=O)O)N; CCCCCC[CH](N)C(O)=O; N
    C(CCCCCC)C(=O)O; CCCCCC[C@H](N)C(O)=O; C
    CCCCC[C@@H](C(=O)O)N    		 (2S)-2-aminooctanoic acid
    41843
    XC1
    CHEMBL4757181    		 1 C17 H25 Cl2 N3 O5 S InChI=1S/C17H25Cl2N3O5S/c
    1-4-6-14(16(23)21-25)20-1
    7(24)15(10(3)5-2)22-28(26
    ,27)13-8-11(18)7-12(19)9-
    13/h7-10,14-15,22,25H,4-6
    H2,1-3H3,(H,20,24)(H,21,2
    3)/t10-,14-,15-/m0/s1;
    VNYSFABAYGTWDO-LKTVYLICSA-N    		 CCC[C@@H](C(=O)NO)NC(=O)[C@H]([C@@H](C)C
    C)NS(=O)(=O)c1cc(cc(c1)Cl)Cl; CCC[C@H](N
    C(=O)[C@@H](N[S](=O)(=O)c1cc(Cl)cc(Cl)c1
    )[C@@H](C)CC)C(=O)NO; CCC[CH](NC(=O)[CH]
    (N[S](=O)(=O)c1cc(Cl)cc(Cl)c1)[CH](C)CC)
    C(=O)NO; C(C(CC)C)(C(=O)NC(C(=O)NO)CCC)N
    S(c1cc(cc(c1)Cl)Cl)(=O)=O; CCCC(C(=O)NO)
    NC(=O)C(C(C)CC)NS(=O)(=O)c1cc(cc(c1)Cl)C
    l    		 N-[(3,5-dichlorophenyl)sulfonyl]-L-isoleucyl-N-hydroxy-L-norvalinamide
    41844
    XC2
    ZINC000009132740    		 2 C27 H28 N2 O4 S InChI=1S/C27H28N2O4S/c30-
    25-22(15-28-10-12-33-13-1
    1-28)21(14-19-6-3-5-17-4-
    1-2-7-20(17)19)24(18-8-9-
    18)26-29(25)23(16-34-26)2
    7(31)32/h1-7,18,23H,8-16H
    2,(H,31,32)/t23-/m0/s1;
    QFNHKTSOHATKEL-QHCPKHFHSA-N    		 c1ccc2c(c1)cccc2CC3=C(C(=O)N4[C@@H](CSC4
    =C3C5CC5)C(=O)O)CN6CCOCC6; O=C2C(=C(C(=C
    1SCC(N12)C(=O)O)C3CC3)Cc5c4ccccc4ccc5)CN
    6CCOCC6; c1ccc2c(c1)cccc2CC3=C(C(=O)N4C(
    CSC4=C3C5CC5)C(=O)O)CN6CCOCC6; OC(=O)[CH
    ]1CSC2=C(C3CC3)C(=C(CN4CCOCC4)C(=O)N12)C
    c5cccc6ccccc56; OC(=O)[C@@H]1CSC2=C(C3CC
    3)C(=C(CN4CCOCC4)C(=O)N12)Cc5cccc6ccccc5
    6    		 (3R)-8-CYCLOPROPYL-6-(MORPHOLIN-4-YLMETHYL)-7-(1-NAPHTHYLMETHYL)-5-OXO-2,3-DIHYDRO-5H-[1,3]THIAZOLO[3,2-A]PYRIDINE-3-CARBOXYLIC ACID
    41845
    XC3    		 2 C11 H21 B N3 O6 InChI=1S/C11H21BN3O6/c1-7
    (13)9(16)15-5-8(3-2-4-12(
    19,20)21)11(14,6-15)10(17
    )18/h2,4,7-8,19-21H,3,5-6
    ,13-14H2,1H3,(H,17,18)/q+
    1/b4-2+/t7-,8-,11-/m0/s1;
    JFMLTOXMMAUHPB-JXWNCEHVSA-N    		 [B+](C=CCC1CN(CC1(C(=O)O)N)C(=O)C(C)N)(O
    )(O)O; C[CH](N)C(=O)N1C[CH](CC=C[B+](O)(
    O)O)[C](N)(C1)C(O)=O; [B+](/C=C/C[C@H]1C
    N(C[C@]1(C(=O)O)N)C(=O)[C@H](C)N)(O)(O)O
    ; C[C@H](N)C(=O)N1C[C@H](C/C=C/[B+](O)(O
    )O)[C@@](N)(C1)C(O)=O    		 [(~{E})-3-[(3~{S},4~{R})-4-azanyl-1-[(2~{S})-2-azanylpropanoyl]-4-carboxy-pyrrolidin-3-yl]prop-1-enyl]-tris(oxidanyl)boranium
    41846
    XC4
    CHEMBL497141
    ZINC000049888654    		 1 C15 H10 N4 O2 InChI=1S/C15H10N4O2/c20-1
    5(11-5-6-12-10(9-11)7-8-1
    6-12)21-19-14-4-2-1-3-13(
    14)17-18-19/h1-9,16H;
    YPFWNRLSYPAVJB-UHFFFAOYSA-N    		 c1ccc2c(c1)nnn2OC(=O)c3ccc4c(c3)cc[nH]4;
    O=C(On1nnc2ccccc12)c3ccc4[nH]ccc4c3; c2
    cc1nccc1cc2C(=O)On3c4c(nn3)cccc4    		 1-[(1H-indole-5-carbonyl)oxy]-1H-benzotriazole
    41847
    XC5
    CHEMBL1162298
    ZINC000040955104    		 5 C10 H18 N3 O12 P3 InChI=1S/C10H18N3O12P3/c1
    1-8-1-2-13(10(15)12-8)9-3
    -6(14)7(24-9)4-23-26(16,1
    7)5-27(18,19)25-28(20,21)
    22/h1-2,6-7,9,14H,3-5H2,(
    H,16,17)(H,18,19)(H2,11,1
    2,15)(H2,20,21,22)/t6-,7+
    ,9+/m0/s1;
    YSCOIIOUWFAHFY-LKEWCRSYSA-N    		 C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(CP(=O)(
    O)OP(=O)(O)O)O)O; NC1=NC(=O)N(C=C1)[CH]2
    C[CH](O)[CH](CO[P](O)(=O)C[P](O)(=O)O[P]
    (O)(O)=O)O2; C1[C@@H]([C@H](O[C@H]1N2C=C
    C(=NC2=O)N)COP(=O)(CP(=O)(O)OP(=O)(O)O)O
    )O; P(=O)(O)(CP(O)(OP(=O)(O)O)=O)OCC2C(C
    C(N1C=CC(=NC1=O)N)O2)O; NC1=NC(=O)N(C=C1
    )[C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)C[P](
    O)(=O)O[P](O)(O)=O)O2    		 2'-deoxy-5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]cytidine
    41848
    XC6    		 1 C20 H19 F N2 O6 S InChI=1S/C20H19FN2O6S/c1-
    10(29-11(2)24)14-4-3-5-15
    -17(19(20(25)26)23-18(14)
    15)12-6-7-13(16(21)8-12)9
    -30(22,27)28/h3-8,10,23H,
    9H2,1-2H3,(H,25,26)(H2,22
    ,27,28)/t10-/m0/s1;
    HNIPLDLCNCGOBM-JTQLQIEISA-N    		 C[C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS
    (=O)(=O)N)C(=O)O)OC(=O)C; CC(c1cccc2c1[n
    H]c(c2c3ccc(c(c3)F)CS(=O)(=O)N)C(=O)O)OC
    (=O)C; C[C@H](OC(C)=O)c1cccc2c1[nH]c(C(O
    )=O)c2c3ccc(C[S](N)(=O)=O)c(F)c3; C[CH](
    OC(C)=O)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(C[
    S](N)(=O)=O)c(F)c3    		 7-[(1~{S})-1-acetyloxyethyl]-3-[3-fluoranyl-4-(sulfamoylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
    41849
    XC7    		 2 C19 H19 F3 N6 O InChI=1S/C19H19F3N6O/c1-1
    0-13(8-24-15(10)17(29)27-
    11(2)16-25-9-26-28-16)18(
    5-6-18)12-3-4-14(23-7-12)
    19(20,21)22/h3-4,7-9,11,2
    4H,5-6H2,1-2H3,(H,27,29)(
    H,25,26,28)/t11-/m1/s1;
    JUBPRXDFKLPILK-LLVKDONJSA-N    		 Cc1c(c[nH]c1C(=O)NC(C)c2nc[nH]n2)C3(CC3)
    c4ccc(nc4)C(F)(F)F; C[CH](NC(=O)c1[nH]cc
    (c1C)C2(CC2)c3ccc(nc3)C(F)(F)F)c4n[nH]cn
    4; Cc1c(c[nH]c1C(=O)N[C@H](C)c2nc[nH]n2)
    C3(CC3)c4ccc(nc4)C(F)(F)F; c1nc(C(F)(F)F
    )ccc1C2(CC2)c3cnc(c3C)C(=O)NC(c4ncnn4)C;
    C[C@@H](NC(=O)c1[nH]cc(c1C)C2(CC2)c3ccc
    (nc3)C(F)(F)F)c4n[nH]cn4    		 3-methyl-N-[(1R)-1-(1H-1,2,4-triazol-3-yl)ethyl]-4-{1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}-1H-pyrrole-2-carboxamide
    41850
    XC8    		 2 C21 H21 F4 N O6 InChI=1S/C21H21F4NO6/c1-1
    0(28)26-17-19(30)18(29)15
    (9-27)32-20(17)31-14-4-2-
    3-13(21(23,24)25)16(14)11
    -5-7-12(22)8-6-11/h2-8,15
    ,17-20,27,29-30H,9H2,1H3,
    (H,26,28)/t15-,17-,18+,19
    -,20-/m1/s1;
    HRLDWJXNEKTIOQ-XIKSMUEASA-N    		 CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O
    c2cccc(c2c3ccc(cc3)F)C(F)(F)F)CO)O)O; CC
    (=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1Oc
    2cccc(c2c3ccc(F)cc3)C(F)(F)F; CC(=O)N[C@
    @H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O
    c2cccc(c2c3ccc(F)cc3)C(F)(F)F; FC(F)(F)c
    1cccc(OC2OC(CO)C(O)C(O)C2NC(C)=O)c1c1ccc
    (F)cc1; CC(=O)NC1C(C(C(OC1Oc2cccc(c2c3cc
    c(cc3)F)C(F)(F)F)CO)O)O    		 4'-fluoro-6-(trifluoromethyl)[1,1'-biphenyl]-2-yl 2-acetamido-2-deoxy-beta-D-galactopyranoside
    41851
    XC9
    CHEMBL790
    DB00878
    ZINC000014768621    		 1 C22 H30 Cl2 N10 InChI=1S/C22H30Cl2N10/c23
    -15-5-9-17(10-6-15)31-21(
    27)33-19(25)29-13-3-1-2-4
    -14-30-20(26)34-22(28)32-
    18-11-7-16(24)8-12-18/h5-
    12H,1-4,13-14H2,(H5,25,27
    ,29,31,33)(H5,26,28,30,32
    ,34);
    GHXZTYHSJHQHIJ-UHFFFAOYSA-N    		 [H]/N=C(\NCCCCCCNC(=N)NC(=N)Nc1ccc(cc1)C
    l)/N/C(=N\[H])/Nc2ccc(cc2)Cl; c1cc(ccc1N
    C(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(cc2
    )Cl)Cl; Clc1ccc(NC(=N)NC(=N)NCCCCCCNC(=N
    )NC(=N)Nc2ccc(Cl)cc2)cc1    		 1-[6-[azanylidene-[[azanylidene-[[(4-chlorophenyl)amino]methyl]-$l^{4}-azanyl]methyl]-$l^{4}-azanyl]hexyl]-3-[~{N}-(4-chlorophenyl)carbamimidoyl]guanidine
    41852
    XCA
    ZINC000118913120    		 1 C27 H42 O3 InChI=1S/C27H42O3/c1-17(6
    -5-7-18(2)25(29)30)22-10-
    11-23-21-9-8-19-16-20(28)
    12-14-26(19,3)24(21)13-15
    -27(22,23)4/h8,16-18,21-2
    4,28H,5-7,9-15H2,1-4H3,(H
    ,29,30)/t17-,18+,21+,22-,
    23+,24+,26+,27-/m1/s1;
    NIQOQQMAUFLELB-KMPPVSSLSA-N    		 C[C@H](CCC[C@H](C)C(O)=O)[C@H]1CC[C@H]2[
    C@@H]3CC=C4C=C(O)CC[C@]4(C)[C@H]3CC[C@]1
    2C; O=C(O)C(C)CCCC(C)C4CCC3C1C(C2(C(=CC1
    )C=C(O)CC2)C)CCC34C; CC(CCCC(C)C(=O)O)C1
    CCC2C1(CCC3C2CC=C4C3(CCC(=C4)O)C)C; C[C@
    H](CCC[C@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@
    ]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(=C4)O)C
    )C; C[CH](CCC[CH](C)C(O)=O)[CH]1CC[CH]2[
    CH]3CC=C4C=C(O)CC[C]4(C)[CH]3CC[C]12C    		 (8alpha,10alpha,25S)-3-hydroxycholesta-3,5-dien-26-oic acid;
    (25S)-cholestenoic acid
    41853
    XCB    		 1 C27 H25 Cl N2 O6 S InChI=1S/C27H25ClN2O6S/c1
    -15(36-27(33)17-8-6-16(13
    -29)7-9-17)20-4-3-5-21-23
    (25(26(31)32)30-24(20)21)
    18-10-11-19(22(28)12-18)1
    4-37(2,34)35/h3-12,15,30H
    ,13-14,29H2,1-2H3,(H,31,3
    2)/t15-/m0/s1;
    XWLZXMNTBNSDQV-HNNXBMFYSA-N    		 C[C@H](OC(=O)c1ccc(CN)cc1)c2cccc3c2[nH]c
    (C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(Cl)c4; C
    [C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)Cl)CS
    (=O)(=O)C)C(=O)O)OC(=O)c4ccc(cc4)CN; CC(
    c1cccc2c1[nH]c(c2c3ccc(c(c3)Cl)CS(=O)(=O
    )C)C(=O)O)OC(=O)c4ccc(cc4)CN; C[CH](OC(=
    O)c1ccc(CN)cc1)c2cccc3c2[nH]c(C(O)=O)c3c
    4ccc(C[S](C)(=O)=O)c(Cl)c4    		 7-[(1~{S})-1-[4-(aminomethyl)phenyl]carbonyloxyethyl]-3-[3-chloranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
    41854
    XCC    		 56 Fe4 Ni S4 InChI=1S/4Fe.Ni.4S;
    QGLWBXDZIHZONR-UHFFFAOYSA-N    		 [Fe]S[Fe]S[Fe]S[Fe]S[Ni]; S1[Fe]2[S]([Fe
    ]3[S]2[Fe]1[S]3[Ni])[Fe]; S1[Fe]2[S@@]([
    Fe]3[S@@]2[Fe]1[S@]3[Ni])[Fe]    		 FE(4)-NI(1)-S(4) CLUSTER;
    C CLUSTER
    41855
    XCD    		 4 C21 H19 F3 N4 O2 InChI=1S/C21H19F3N4O2/c1-
    10-6-17(28-30-10)12(3)27-
    20(29)19-11(2)15(8-26-19)
    16-9-25-18-7-13(21(22,23)
    24)4-5-14(16)18/h4-9,12,2
    5-26H,1-3H3,(H,27,29)/t12
    -/m1/s1;
    KJKYDILZECXCBA-GFCCVEGCSA-N    		 C[CH](NC(=O)c1[nH]cc(c1C)c2c[nH]c3cc(ccc
    23)C(F)(F)F)c4cc(C)on4; Cc1cc(no1)C(C)NC
    (=O)c2c(c(c[nH]2)c3c[nH]c4c3ccc(c4)C(F)(
    F)F)C; Cc1cc(no1)[C@@H](C)NC(=O)c2c(c(c[
    nH]2)c3c[nH]c4c3ccc(c4)C(F)(F)F)C; C[C@@
    H](NC(=O)c1[nH]cc(c1C)c2c[nH]c3cc(ccc23)
    C(F)(F)F)c4cc(C)on4; Cc4cc(C(NC(c3c(c(c1
    c2c(nc1)cc(cc2)C(F)(F)F)cn3)C)=O)C)no4    		 3-methyl-N-[(1R)-1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[6-(trifluoromethyl)-1H-indol-3-yl]-1H-pyrrole-2-carboxamide
    41856
    XCE    		 6 C23 H22 Cl2 N6 O2 InChI=1S/C23H22Cl2N6O2/c1
    -14(19-13-31-11-5-10-26-2
    3(31)30-19)27-21(32)17(9-
    8-15-6-3-2-4-7-15)29-22(3
    3)18-12-16(24)20(25)28-18
    /h2-7,10-14,17,28H,8-9H2,
    1H3,(H,27,32)(H,29,33)/t1
    4-,17-/m0/s1;
    POPZNPXIRUPCOF-YOEHRIQHSA-N    		 CC(c1cn2cccnc2n1)NC(=O)C(CCc3ccccc3)NC(=
    O)c4cc(c([nH]4)Cl)Cl; C[C@H](NC(=O)[C@H]
    (CCc1ccccc1)NC(=O)c2[nH]c(Cl)c(Cl)c2)c3c
    n4cccnc4n3; Clc1cc([NH]c1Cl)C(=O)NC(CCc1
    ccccc1)C(=O)NC(C)c1cn2cccnc2n1; C[C@@H](
    c1cn2cccnc2n1)NC(=O)[C@H](CCc3ccccc3)NC(
    =O)c4cc(c([nH]4)Cl)Cl; C[CH](NC(=O)[CH](
    CCc1ccccc1)NC(=O)c2[nH]c(Cl)c(Cl)c2)c3cn
    4cccnc4n3    		 ~{N}-[(2~{S})-1-[[(1~{S})-1-(8~{a}~{H}-imidazo[1,2-a]pyrimidin-2-yl)ethyl]amino]-1-oxidanylidene-4-phenyl-butan-2-yl]-4,5-bis(chloranyl)-1~{H}-pyrrole-2-carboxamide
    41857
    XCF
    CHEMBL1236788
    DB08741
    ZINC000003612862    		 5 C19 H22 N4 O3 InChI=1S/C19H22N4O3/c1-24
    -15-8-11(7-12-9-22-19(21)
    23-18(12)20)13-5-6-14(10-
    3-4-10)26-16(13)17(15)25-
    2/h5-6,8-10,14H,3-4,7H2,1
    -2H3,(H4,20,21,22,23)/t14
    -/m0/s1;
    HWJPWWYTGBZDEG-AWEZNQCLSA-N    		 COc1cc(Cc2cnc(N)nc2N)c3C=C[CH](Oc3c1OC)C
    4CC4; COc1cc(Cc2cnc(N)nc2N)c3C=C[C@H](Oc
    3c1OC)C4CC4; n1cc(c(nc1N)N)Cc3cc(OC)c(OC
    )c2OC(C=Cc23)C4CC4; COc1cc(c2c(c1OC)OC(C
    =C2)C3CC3)Cc4cnc(nc4N)N; COc1cc(c2c(c1OC
    )O[C@@H](C=C2)C3CC3)Cc4cnc(nc4N)N    		 5-[[(2R)-2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl]methyl]pyrimidine-2,4-diamine
    41858
    XCG
    CHEMBL151697
    ZINC000000017887    		 10 C11 H8 N2 O InChI=1S/C11H8N2O/c1-2-4-
    9-8(3-1)7-10(14-9)11-12-5
    -6-13-11/h1-7H,(H,12,13);
    VBFQIUOSXHUWCT-UHFFFAOYSA-N    		 n1ccnc1c3oc2ccccc2c3; c1ccc2c(c1)cc(o2)c
    3[nH]ccn3; [nH]1ccnc1c2oc3ccccc3c2    		 2-(2-BENZOFURANYL)-2-IMIDAZOLINE
    41859
    XCH
    CHEMBL1526649
    ZINC000004148260    		 2 C11 H14 Cl N O3 InChI=1S/C11H14ClNO3/c1-8
    -7-9(12)4-5-10(8)16-6-2-3
    -11(14)13-15/h4-5,7,15H,2
    -3,6H2,1H3,(H,13,14);
    JHSXDAWGLCZYSM-UHFFFAOYSA-N    		 Cc1cc(Cl)ccc1OCCCC(=O)NO; Cc1cc(ccc1OCCC
    C(=O)NO)Cl; Clc1ccc(c(c1)C)OCCCC(NO)=O    		 Droxinostat;
    4-(4-chloro-2-methylphenoxy)-N-hydroxybutanamide
    41860
    XCI    		 0 C10 H15 N2 O6 P Se InChI=1S/C10H15N2O6PSe/c1
    -5-3-12(10(15)11-9(5)14)8
    -2-6(13)7(18-8)4-20-19(16
    )17/h3,6-8,13,16-17H,2,4H
    2,1H3,(H,11,14,15)/t6-,7+
    ,8+/m0/s1;
    HCHHJSSYSFJUHX-XLPZGREQSA-N    		 CC1=CN(C(=O)NC1=O)C2CC(C(O2)C[Se]P(O)O)O
    ; CC1=CN([C@H]2C[C@H](O)[C@@H](C[Se]P(O)
    O)O2)C(=O)NC1=O; CC1=CN(C(=O)NC1=O)[C@H]
    2C[C@@H]([C@H](O2)C[Se]P(O)O)O; CC1=CN([
    CH]2C[CH](O)[CH](C[Se]P(O)O)O2)C(=O)NC1=
    O    		 [(2~{S},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methylselanylphosphonous acid
    41861
    XCJ
    ZINC000036708379    		 4 C17 H14 N4 O3 S3 InChI=1S/C17H14N4O3S3/c1-
    27(23,24)12-4-5-13-14(9-1
    2)26-16(19-13)20-15(22)8-
    11-10-25-17(18-11)21-6-2-
    3-7-21/h2-7,9-10H,8H2,1H3
    ,(H,19,20,22);
    KRKFVNMZGZWPHC-UHFFFAOYSA-N    		 CS(=O)(=O)c1ccc2c(c1)sc(n2)NC(=O)Cc3csc(
    n3)n4cccc4; CS(c1ccc2c(c1)sc(n2)NC(Cc3cs
    c(n3)n4cccc4)=O)(=O)=O; C[S](=O)(=O)c1cc
    c2nc(NC(=O)Cc3csc(n3)n4cccc4)sc2c1    		 N-[6-(methylsulfonyl)-1,3-benzothiazol-2-yl]-2-[2-(1H-pyrrol-1-yl)-1,3-thiazol-4-yl]acetamide
    41862
    XCK    		 2 C24 H36 N4 O4 S InChI=1S/C24H36N4O4S/c1-1
    6(2)12-20(22(30)27-18(14-
    25)13-17-10-11-26-21(17)2
    9)28-23(31)32-15-24(3,4)3
    3-19-8-6-5-7-9-19/h5-9,14
    ,16-18,20,25H,10-13,15H2,
    1-4H3,(H,26,29)(H,27,30)(
    H,28,31)/b25-14-/t17-,18-
    ,20-/m0/s1;
    ZIDTZUSIKUZLIR-WNPRXXRGSA-N    		 [H]/N=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H
    ](CC(C)C)NC(=O)OCC(C)(C)Sc2ccccc2; CC(C)
    CC(NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)NC(CC1C
    CNC1=O)C=N; CC(C)C[C@H](NC(=O)OCC(C)(C)S
    c1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=
    N; CC(C)CC(C(=O)NC(CC1CCNC1=O)C=N)NC(=O)
    OCC(C)(C)Sc2ccccc2; CC(C)C[CH](NC(=O)OCC
    (C)(C)Sc1ccccc1)C(=O)N[CH](C[CH]2CCNC2=O
    )C=N    		 N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-{[2-methyl-2-(phenylsulfanyl)propoxy]carbonyl}-L-leucinamide
    41863
    XCL
    ZINC000058638775    		 0 C11 H16 N3 O6 P InChI=1S/C11H16N3O6P/c12-
    10-3-4-14(11(16)13-10)8-2
    -1-7(9(15)5-8)6-20-21(17,
    18)19/h1-4,7-9,15H,5-6H2,
    (H2,12,13,16)(H2,17,18,19
    )/t7-,8-,9+/m0/s1;
    FKEUOBXNNLEVNG-XHNCKOQMSA-N    		 C1[C@H](C=C[C@H]([C@@H]1O)COP(=O)(O)O)N2
    C=CC(=NC2=O)N; NC1=NC(=O)N(C=C1)[CH]2C[C
    H](O)[CH](CO[P](O)(O)=O)C=C2; NC1=NC(=O)
    N(C=C1)[C@@H]2C[C@@H](O)[C@H](CO[P](O)(O
    )=O)C=C2; C1C(C=CC(C1O)COP(=O)(O)O)N2C=C
    C(=NC2=O)N; O=C1N=C(C=CN1C2C=CC(COP(=O)(
    O)O)C(O)C2)N    		 [(1S,4R,6R)-6-HYDROXY-4-(CYTOSIN-9-YL)CYCLOHEX-2-EN-1-YL]METHYL DIHYDROGEN PHOSPHATE
    41864
    XCM    		 2 C21 H22 F3 N5 O InChI=1S/C21H22F3N5O/c1-1
    1-8-16(29-28-11)13(3)27-1
    9(30)18-12(2)15(10-26-18)
    20(6-7-20)14-4-5-17(25-9-
    14)21(22,23)24/h4-5,8-10,
    13,26H,6-7H2,1-3H3,(H,27,
    30)(H,28,29)/t13-/m1/s1;
    YRNNMQCLHYNIHR-CYBMUJFWSA-N    		 C[CH](NC(=O)c1[nH]cc(c1C)C2(CC2)c3ccc(nc
    3)C(F)(F)F)c4cc(C)[nH]n4; C[C@@H](NC(=O)
    c1[nH]cc(c1C)C2(CC2)c3ccc(nc3)C(F)(F)F)c
    4cc(C)[nH]n4; Cc1cc(n[nH]1)C(C)NC(=O)c2c
    (c(c[nH]2)C3(CC3)c4ccc(nc4)C(F)(F)F)C; C
    c1cc(n[nH]1)[C@@H](C)NC(=O)c2c(c(c[nH]2)
    C3(CC3)c4ccc(nc4)C(F)(F)F)C; Cc4nnc(C(C)
    NC(c1c(c(cn1)C2(CC2)c3ccc(C(F)(F)F)nc3)C
    )=O)c4    		 3-methyl-N-[(1R)-1-(5-methyl-1H-pyrazol-3-yl)ethyl]-4-{1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}-1H-pyrrole-2-carboxamide
    41865
    XCN    		 0 C4 H6 N2 O2 S InChI=1S/C4H6N2O2S/c5-2-9
    -1-3(6)4(7)8/h3H,1,6H2,(H
    ,7,8)/t3-/m0/s1;
    SZWQJLWRBFBNHI-VKHMYHEASA-N    		 C(C(C(=O)O)N)SC#N; C([C@@H](C(=O)O)N)SC#
    N; N[C@@H](CSC#N)C(O)=O; N[CH](CSC#N)C(O
    )=O; O=C(O)C(N)CSC#N    		 S-cyano-L-cysteine
    41866
    XCO    		 4 Co O39 Si W11 InChI=1S/Co.O4Si.H2O.34O.
    11W/c;1-5(2,3)4;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;/h;;1H2;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;/q;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;+1/p-1;
    AGTAPVYOSBZRQH-UHFFFAOYSA-M    		 O.O=[W]1234O[Co]567O[W]89(O1)O[W]%10%11(
    =O)(O2)O[W]%12%13%14(=O)O[W]%15%16(=O)(O
    8)O[W]%17%18(=O)(O5)O[W]%19%20(=O)(O6)O[
    W]%21%22(=O)(O3)O[W]%23%24(=O)(O%19)O[W]
    (=O)(O%17)(O%15)(O%12)[O]%16%18[Si@]([O]
    479)([O]%20%21%23)[O]%10%13[W](=O)(O%11)
    (O%22)(O%24)O%14; O.O=[W]1234O[Co]567O[W
    ]89(O1)O[W]%10%11(=O)(O2)O[W]%12%13%14(=
    O)O[W]%15%16(=O)(O8)O[W]%17%18(=O)(O5)O[
    W]%19%20(=O)(O6)O[W]%21%22(=O)(O3)O[W]%2
    3%24(=O)(O%19)O[W](=O)(O%17)(O%15)(O%12)
    [O]%16%18[Si]([O]479)([O]%20%21%23)[O]%1
    0%13[W](=O)(O%11)(O%22)(O%24)O%14; O=[W]
    1234O[Co]567O18[Si]91O%10%11[W]%12%13(=O
    )(O5)O[W]5%14(=O)(O6)O96[W]9%15(=O)(O5)O
    [W]%105(=O)(O%12)O[W]%11(=O)(O2)(O%13)O[
    W]2%10(=O)(O5)O11[W]5(=O)(O3)(O2)O[W]1(=
    O)(O9)(O%10)O[W]6(=O)(O%14)(O%15)O[W]8(O
    7)(O4)(O5)[O]; O=[W]1234O[Co]567O18[Si@]
    91O%10%11[W]%12%13(=O)(O5)O[W]5%14(=O)(O
    6)O96[W]9%15(=O)(O5)O[W]%105(=O)(O%12)O[
    W]%11(=O)(O2)(O%13)O[W]2%10(=O)(O5)O11[W
    ]5(=O)(O3)(O2)O[W]1(=O)(O9)(O%10)O[W]6(=
    O)(O%14)(O%15)O[W]8(O7)(O4)(O5)[O]    		 Co-substituted beta-Keggin
    41867
    XCP
    ZINC000001558055    		 0 C6 H11 N O2 InChI=1S/C6H11NO2/c7-5-3-
    1-2-4(5)6(8)9/h4-5H,1-3,7
    H2,(H,8,9)/t4-,5-/m0/s1;
    JWYOAMOZLZXDER-WHFBIAKZSA-N    		 N[C@H]1CCC[C@@H]1C(O)=O; O=C(O)C1CCCC1N;
    N[CH]1CCC[CH]1C(O)=O; C1C[C@@H]([C@H](C
    1)N)C(=O)O; C1CC(C(C1)N)C(=O)O    		 (1S,2S)-2-aminocyclopentanecarboxylic acid
    41868
    XCQ    		 1 C23 H25 Cl N2 O6 S InChI=1S/C23H25ClN2O6S/c1
    -13(32-19(27)7-4-10-25)16
    -5-3-6-17-20(22(23(28)29)
    26-21(16)17)14-8-9-15(18(
    24)11-14)12-33(2,30)31/h3
    ,5-6,8-9,11,13,26H,4,7,10
    ,12,25H2,1-2H3,(H,28,29)/
    t13-/m0/s1;
    QNIDRAFJPWMZBO-ZDUSSCGKSA-N    		 C[CH](OC(=O)CCCN)c1cccc2c1[nH]c(C(O)=O)c
    2c3ccc(C[S](C)(=O)=O)c(Cl)c3; CC(c1cccc2
    c1[nH]c(c2c3ccc(c(c3)Cl)CS(=O)(=O)C)C(=O
    )O)OC(=O)CCCN; C[C@@H](c1cccc2c1[nH]c(c2
    c3ccc(c(c3)Cl)CS(=O)(=O)C)C(=O)O)OC(=O)C
    CCN; C[C@H](OC(=O)CCCN)c1cccc2c1[nH]c(C(
    O)=O)c2c3ccc(C[S](C)(=O)=O)c(Cl)c3    		 7-[(1~{S})-1-(4-azanylbutanoyloxy)ethyl]-3-[3-chloranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
    41869
    XCR
    ZINC000058638846    		 0 C11 H16 N3 O6 P InChI=1S/C11H16N3O6P/c12-
    10-3-4-14(11(16)13-10)8-2
    -1-7(9(15)5-8)6-20-21(17,
    18)19/h1-4,7-9,15H,5-6H2,
    (H2,12,13,16)(H2,17,18,19
    )/t7-,8-,9+/m1/s1;
    FKEUOBXNNLEVNG-HLTSFMKQSA-N    		 C1[C@@H](C=C[C@@H]([C@H]1O)COP(=O)(O)O)N
    2C=CC(=NC2=O)N; NC1=NC(=O)N(C=C1)[CH]2C[
    CH](O)[CH](CO[P](O)(O)=O)C=C2; C1C(C=CC(
    C1O)COP(=O)(O)O)N2C=CC(=NC2=O)N; NC1=NC(
    =O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)
    (O)=O)C=C2    		 [(1R,4S,6S)-4-(4-amino-2-oxopyrimidin-1(2H)-yl)-6-hydroxycyclohex-2-en-1-yl]methyl dihydrogen phosphate
    41870
    XCS
    ZINC000058639167    		 0 C14 H18 N3 O7 P InChI=1S/C14H18N3O7P/c1-6
    -2-7(12-8(3-6)13(15)17-14
    (19)16-12)10-4-9(18)11(24
    -10)5-23-25(20,21)22/h2-3
    ,9-11,18H,4-5H2,1H3,(H2,2
    0,21,22)(H3,15,16,17,19)/
    t9-,10+,11+/m0/s1;
    LWUTWCSYDSLCGB-HBNTYKKESA-N    		 Cc1cc(c2c(c1)C(=NC(=O)N2)N)C3CC(C(O3)COP
    (=O)(O)O)O; Cc1cc([CH]2C[CH](O)[CH](CO[P
    ](O)(O)=O)O2)c3NC(=O)N=C(N)c3c1; O=C2N=C
    (N)c1cc(cc(c1N2)C3OC(COP(=O)(O)O)C(O)C3)
    C; Cc1cc(c2c(c1)C(=NC(=O)N2)N)[C@H]3C[C@
    @H]([C@H](O3)COP(=O)(O)O)O; Cc1cc([C@H]2
    C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)c3NC(=O
    )N=C(N)c3c1    		 (1R)-1-(4-AMINO-6-METHYL-2-OXO-1,2-DIHYDROQUINAZOLIN-8-YL)-1,4-ANHYDRO-2-DEOXY-5-O-PHOSPHONO-D-ERYTHRO-PENTITOL
    41871
    XCT
    ZINC000058638847    		 0 C10 H16 N3 O7 P InChI=1S/C10H16N3O7P/c11-
    8-3-4-13(10(15)12-8)9-2-1
    -6(14)7(20-9)5-19-21(16,1
    7)18/h3-4,6-7,9,14H,1-2,5
    H2,(H2,11,12,15)(H2,16,17
    ,18)/t6-,7+,9+/m0/s1;
    ZOFWVGAMLXMFAU-LKEWCRSYSA-N    		 C1CC(OC(C1O)COP(=O)(O)O)N2C=CC(=NC2=O)N;
    NC1=NC(=O)N(C=C1)[CH]2CC[CH](O)[CH](CO[
    P](O)(O)=O)O2; O=C1N=C(N)C=CN1C2OC(C(O)C
    C2)COP(=O)(O)O; C1C[C@@H](O[C@@H]([C@H]1
    O)COP(=O)(O)O)N2C=CC(=NC2=O)N; NC1=NC(=O
    )N(C=C1)[C@H]2CC[C@H](O)[C@@H](CO[P](O)(
    O)=O)O2    		 4-AMINO-1-(2,3-DIDEOXY-6-O-PHOSPHONO-BETA-D-ERYTHRO-HEXOPYRANOSYL)PYRIMIDIN-2(1H)-ONE;
    2',3'-DI-DEOXY-BETA-D-GLUCOPYRANOSYL CYTOSINE
    41872
    XCU    		 1 Cu O39 P W11 InChI=1S/Cu.O4P.35O.11W/c
    ;1-5(2,3)4;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;
    VTFKPIUMCMADIJ-UHFFFAOYSA-N    		 O=[W]1234O[Cu]56O[W]78(=O)(O1)O2P91=O2%1
    0[W]%11%12(=O)(O5)O[W]5%13(=O)(O6)O96[W]
    9(=O)(O7)(O5)O[W]57(=O)(O8)O11[W]8(=O)(O
    3)(O5)O[W]2(=O)(O4)(O%11)O[W]%102(=O)(O%
    12)O[W]6(=O)(O%13)(O9)O[W]1(=O)(O2)(O8)O
    7; O=[W]1234O[Cu]56O[W]78(=O)(O1)O2[P@]9
    1=O2%10[W]%11%12(=O)(O5)O[W]5%13(=O)(O6)
    O96[W]9(=O)(O7)(O5)O[W]57(=O)(O8)O11[W]8
    (=O)(O3)(O5)O[W]2(=O)(O4)(O%11)O[W]%102(
    =O)(O%12)O[W]6(=O)(O%13)(O9)O[W]1(=O)(O2
    )(O8)O7; O=[W]123O[Cu]45O[W]67(=O)O[W]89
    (=O)(O1)O[W]%10%11(=O)(O6)O[W]%12%13%14(
    =O)O[W]%15(=O)(O4)(O7)O[W]%16%17(=O)(O[W
    ]%18(=O)(O5)(O[P](=[O]8%10)([O]%12%15%16
    )[O]%19%20[W]%21(=O)(O2)(O9)O[W]%19(=O)(
    O%18)(O%17)O[W]%20(=O)(O%11)(O%21)O%13)O
    3)O%14; O=[W]123O[Cu@]45O[W]67(=O)O[W]89
    (=O)(O1)O[W]%10%11(=O)(O6)O[W]%12%13%14(
    =O)O[W]%15(=O)(O4)(O7)O[W]%16%17(=O)(O[W
    ]%18(=O)(O5)(O[P@](=[O]8%10)([O]%12%15%1
    6)[O]%19%20[W]%21(=O)(O2)(O9)O[W]%19(=O)
    (O%18)(O%17)O[W]%20(=O)(O%11)(O%21)O%13)
    O3)O%14    		 Cu-substituted alpha-Keggin
    41873
    XCV    		 2 C21 H19 F3 N6 O InChI=1S/C21H19F3N6O/c1-1
    1-15(20(5-6-20)13-3-4-17(
    26-9-13)21(22,23)24)10-27
    -18(11)19(31)28-12(2)16-7
    -14(8-25)29-30-16/h3-4,7,
    9-10,12,27H,5-6H2,1-2H3,(
    H,28,31)(H,29,30)/t12-/m1
    /s1;
    POQZTSJDTKESSW-GFCCVEGCSA-N    		 C[C@@H](NC(=O)c1[nH]cc(c1C)C2(CC2)c3ccc(
    nc3)C(F)(F)F)c4cc([nH]n4)C#N; C[CH](NC(=
    O)c1[nH]cc(c1C)C2(CC2)c3ccc(nc3)C(F)(F)F
    )c4cc([nH]n4)C#N; Cc1c(c[nH]c1C(=O)N[C@H
    ](C)c2cc([nH]n2)C#N)C3(CC3)c4ccc(nc4)C(F
    )(F)F; c1(nnc(c1)C(NC(c2c(c(cn2)C4(c3cnc
    (cc3)C(F)(F)F)CC4)C)=O)C)C#N; Cc1c(c[nH]
    c1C(=O)NC(C)c2cc([nH]n2)C#N)C3(CC3)c4ccc
    (nc4)C(F)(F)F    		 N-[(1R)-1-(5-cyano-1H-pyrazol-3-yl)ethyl]-3-methyl-4-{1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}-1H-pyrrole-2-carboxamide
    41874
    XCW    		 1 C23 H26 Cl2 N4 O4 InChI=1S/C23H26Cl2N4O4/c1
    -29-17-9-5-6-10-18(17)33-
    12-16(23(29)32)27-22(31)1
    9(13-7-3-2-4-8-13)28-21(3
    0)15-11-14(24)20(25)26-15
    /h5-6,9-11,13,16,19,26H,2
    -4,7-8,12H2,1H3,(H,27,31)
    (H,28,30)/t16-,19-/m0/s1;
    KNGGBVKZAMTVPS-LPHOPBHVSA-N    		 CN1c2ccccc2OCC(C1=O)NC(=O)C(C3CCCCC3)NC(
    =O)c4cc(c([nH]4)Cl)Cl; Clc1cc([NH]c1Cl)C
    (=O)NC(C1CCCCC1)C(=O)NC1COc2ccccc2N(C)C1
    =O; CN1C(=O)[CH](COc2ccccc12)NC(=O)[CH](
    NC(=O)c3[nH]c(Cl)c(Cl)c3)C4CCCCC4; CN1C(
    =O)[C@H](COc2ccccc12)NC(=O)[C@@H](NC(=O)
    c3[nH]c(Cl)c(Cl)c3)C4CCCCC4; CN1c2ccccc2
    OC[C@@H](C1=O)NC(=O)[C@H](C3CCCCC3)NC(=O
    )c4cc(c([nH]4)Cl)Cl    		 4,5-dichloro-N-[(1S)-1-cyclohexyl-2-{[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]amino}-2-oxoethyl]-1H-pyrrole-2-carboxamide
    41875
    XCX
    CHEMBL477312
    ZINC000044431001    		 1 C26 H34 N2 O4 InChI=1S/C26H34N2O4/c1-4-
    5-6-7-10-18-28(25-27-22-1
    1-8-9-12-23(22)31-25)19-1
    7-20-13-15-21(16-14-20)32
    -26(2,3)24(29)30/h8-9,11-
    16H,4-7,10,17-19H2,1-3H3,
    (H,29,30);
    MMVUCPZZXMPIPE-UHFFFAOYSA-N    		 O=C(O)C(Oc1ccc(cc1)CCN(c2nc3ccccc3o2)CCC
    CCCC)(C)C; CCCCCCCN(CCc1ccc(cc1)OC(C)(C)
    C(=O)O)c2nc3ccccc3o2; CCCCCCCN(CCc1ccc(O
    C(C)(C)C(O)=O)cc1)c2oc3ccccc3n2    		 2-(4-{2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl}phenoxy)-2-methylpropanoic acid
    41876
    XCY
    ZINC000058655553    		 0 C17 H23 N4 O7 P InChI=1S/C17H23N4O7P/c18-
    8-11-1-3-12(4-2-11)9-19-1
    5-5-6-21(17(23)20-15)16-7
    -13(22)14(28-16)10-27-29(
    24,25)26/h1-6,13-14,16,22
    H,7-10,18H2,(H,19,20,23)(
    H2,24,25,26)/t13-,14+,16+
    /m0/s1;
    ATPQGDDDWMERDD-SQWLQELKSA-N    		 NCc1ccc(CNC2=NC(=O)N(C=C2)[C@H]3C[C@H](O
    )[C@@H](CO[P](O)(O)=O)O3)cc1; c1cc(ccc1C
    N)CNC2=NC(=O)N(C=C2)C3CC(C(O3)COP(=O)(O)
    O)O; c1cc(ccc1CN)CNC2=NC(=O)N(C=C2)[C@H]
    3C[C@@H]([C@H](O3)COP(=O)(O)O)O; NCc1ccc
    (CNC2=NC(=O)N(C=C2)[CH]3C[CH](O)[CH](CO[
    P](O)(O)=O)O3)cc1; O=C2N=C(NCc1ccc(cc1)C
    N)C=CN2C3OC(C(O)C3)COP(=O)(O)O    		 {5-[4-{[4-(AMINOMETHYL)BENZYL]AMINO}-2-OXOPYRIMIDIN-1(2H)- YL]-3-HYDROXYTETRAHYDROFURAN-2-YL}METHYL DIHYDROGEN PHOSPHATE
    41877
    XCZ
    ZINC000039053917    		 2 C5 H7 N3 O2 S InChI=1S/C5H7N3O2S/c1-4-2
    -3-7-5(8-4)11(6,9)10/h2-3
    H,1H3,(H2,6,9,10);
    WXLNVTKRXIXEJI-UHFFFAOYSA-N    		 Cc1ccnc(n1)[S](N)(=O)=O; Cc1ccnc(n1)S(=O
    )(=O)N    		 1.7.6 4-methylpyrimidine-2-sulfonamide
    41878
    XD1
    ZINC000103561120    		 1 C8 H14 N2 O3 S InChI=1S/C8H14N2O3S/c1-8(
    2)5(7(12)13)10-6(14-8)4(9
    )3-11/h3-6,10H,9H2,1-2H3,
    (H,12,13)/t4-,5+,6-/m1/s1;
    SVTWYXMNISTMAS-NGJCXOISSA-N    		 CC1([C@@H](N[C@H](S1)[C@@H](C=O)N)C(=O)O
    )C; O=C(O)C1NC(SC1(C)C)C(N)C=O; CC1(C(NC
    (S1)C(C=O)N)C(=O)O)C; CC1(C)S[CH](N[CH]1
    C(O)=O)[CH](N)C=O; CC1(C)S[C@@H](N[C@H]1
    C(O)=O)[C@H](N)C=O    		 (2R,4S)-2-[(1R)-1-amino-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid;
    6-aminopenicillian, bound form
    41879
    XD2
    ZINC000103561128    		 1 C18 H20 N6 O5 S2 InChI=1S/C18H20N6O5S2/c1-
    24-18(21-22-23-24)31-9-11
    -8-30-16(20-13(11)17(28)2
    9)12(7-25)19-15(27)14(26)
    10-5-3-2-4-6-10/h2-7,12,1
    4,16,20,26H,8-9H2,1H3,(H,
    19,27)(H,28,29)/t12-,14-,
    16-/m1/s1;
    CTWPBVTUYYLUGC-XNRPHZJLSA-N    		 Cn1nnnc1SCC2=C(N[C@H](SC2)[C@H](NC(=O)[C
    @H](O)c3ccccc3)C=O)C(O)=O; Cn1c(nnn1)SCC
    2=C(NC(SC2)C(C=O)NC(=O)C(c3ccccc3)O)C(=O
    )O; O=CC(NC(=O)C(O)c1ccccc1)C2SCC(=C(N2)
    C(=O)O)CSc3nnnn3C; Cn1nnnc1SCC2=C(N[CH](
    SC2)[CH](NC(=O)[CH](O)c3ccccc3)C=O)C(O)=
    O; Cn1c(nnn1)SCC2=C(N[C@H](SC2)[C@@H](C=
    O)NC(=O)[C@@H](c3ccccc3)O)C(=O)O    		 (2R)-2-[(1R)-1-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-2-oxoethyl]-5-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid;
    Cefamandole, bound form
    41880
    XD4    		 1 C18 H25 N O2 InChI=1S/C18H25NO2/c1-11-
    9-12(5-6-14(11)19)16(20)2
    1-15-10-13-7-8-18(15,4)17
    (13,2)3/h5-6,9,13,15H,7-8
    ,10,19H2,1-4H3/t13-,15-,1
    8+/m1/s1;
    GKVIGQZAEPCDNT-SIIHOXLZSA-N    		 Cc1cc(ccc1N)C(=O)O[C@@H]2C[C@H]3CC[C@@]2
    (C3(C)C)C; Cc1cc(ccc1N)C(=O)OC2CC3CCC2(C
    3(C)C)C; Cc1cc(ccc1N)C(=O)O[C@@H]2C[C@H]
    3CC[C@]2(C)C3(C)C; Cc1cc(ccc1N)C(=O)O[CH
    ]2C[CH]3CC[C]2(C)C3(C)C    		 [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-azanyl-3-methyl-benzoate
    41881
    XD5    		 2 C14 H17 N O2 InChI=1S/C14H17NO2/c15-12
    -5-3-10(4-6-12)14(16)17-1
    3-8-9-1-2-11(13)7-9/h3-6,
    9,11,13H,1-2,7-8,15H2/t9-
    ,11+,13-/m0/s1;
    GVFBCMCEUNYYSX-NDMJEZRESA-N    		 c1cc(ccc1C(=O)O[C@H]2C[C@H]3CC[C@@H]2C3)
    N; Nc1ccc(cc1)C(=O)O[CH]2C[CH]3CC[CH]2C3
    ; c1cc(ccc1C(=O)OC2CC3CCC2C3)N; Nc1ccc(c
    c1)C(=O)O[C@H]2C[C@H]3CC[C@@H]2C3    		 [(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl] 4-azanylbenzoate
    41882
    XD6
    ZINC000058639168    		 1 C18 H19 Cl O6 InChI=1S/C18H19ClO6/c19-1
    7-13-8-12(21)6-2-1-4-11(1
    0-20)5-3-7-25-18(24)16(13
    )14(22)9-15(17)23/h5,9-10
    ,22-23H,1-4,6-8H2/b11-5-;
    XRPZFFJMSSNWNE-WZUFQYTHSA-N    		 c1c(c2c(c(c1O)Cl)CC(=O)CCCCC(=CCCOC2=O)C
    =O)O; Oc1cc(O)c2C(=O)OCC/C=C(/CCCCC(=O)C
    c2c1Cl)C=O; Oc1cc(O)c2C(=O)OCCC=C(CCCCC(
    =O)Cc2c1Cl)C=O; c1c(c2c(c(c1O)Cl)CC(=O)C
    CCC/C(=C/CCOC2=O)/C=O)O; O=C1OCCC=C(C=O)
    CCCCC(=O)Cc2c1c(O)cc(O)c2Cl    		 (5Z)-13-CHLORO-14,16-DIHYDROXY-1,11-DIOXO-3,4,7,8,9,10,11,12-OCTAHYDRO-1H-2-BENZOXACYCLOTETRADECINE-6-CARBALDEHYDE;
    RESORCYCLIC ACID MACROLACTONE
    41883
    XD8    		 2 C21 H23 Cl N8 S InChI=1S/C21H23ClN8S/c22-
    16-14(3-7-27-18(16)24)31-
    20-19(25)29-15(11-28-20)3
    0-8-4-21(5-9-30)10-13-12(
    17(21)23)2-1-6-26-13/h1-3
    ,6-7,11,17H,4-5,8-10,23H2
    ,(H2,24,27)(H2,25,29)/t17
    -/m1/s1;
    YFKOUTGKKFPEOH-QGZVFWFLSA-N    		 c1cc2c(nc1)CC3(C2N)CCN(CC3)c4cnc(c(n4)N)
    Sc5ccnc(c5Cl)N; N[C@@H]1c2cccnc2CC13CCN(
    CC3)c4cnc(Sc5ccnc(N)c5Cl)c(N)n4; N[CH]1c
    2cccnc2CC13CCN(CC3)c4cnc(Sc5ccnc(N)c5Cl)
    c(N)n4; c1cc2c(nc1)CC3([C@@H]2N)CCN(CC3)
    c4cnc(c(n4)N)Sc5ccnc(c5Cl)N    		 (5~{S})-1'-[6-azanyl-5-(2-azanyl-3-chloranyl-pyridin-4-yl)sulfanyl-pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine
    41884
    XD9
    ZINC000058638962    		 3 C12 H14 O5 S InChI=1S/C12H14O5S/c1-2-3
    -6-4-7-10(18-6)9(14)8(13)
    5-12(7,17)11(15)16/h2-4,8
    -9,13-14,17H,5H2,1H3,(H,1
    5,16)/b3-2+/t8-,9+,12-/m1
    /s1;
    XBFFFFBWIVSOII-PJMUFDJCSA-N    		 C\C=C\c1sc2[C@@H](O)[C@H](O)C[C@](O)(C(O
    )=O)c2c1; CC=Cc1cc2c(s1)C(C(CC2(C(=O)O)O
    )O)O; O=C(O)C2(O)c1c(sc(c1)/C=C/C)C(O)C(
    O)C2; CC=Cc1sc2[CH](O)[CH](O)C[C](O)(C(O
    )=O)c2c1; C\C=C\c1cc2c(s1)[C@H]([C@@H](C
    [C@@]2(C(=O)O)O)O)O    		 (4R,6R,7S)-4,6,7-TRIHYDROXY-2-[(1E)-PROP-1-EN-1-YL]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-4-CARBOXYLIC ACID
    41885
    XDA
    ZINC000098209607    		 2 C20 H28 N3 O8 P InChI=1S/C20H28N3O8P/c1-2
    3(2)19(25)16-5-3-4-6-17(1
    6)22-20(26)30-13-14-7-9-1
    5(10-8-14)18(24)21-11-12-
    31-32(27,28)29/h4,6-10,16
    -17H,3,5,11-13H2,1-2H3,(H
    ,21,24)(H,22,26)(H2,27,28
    ,29)/t16-,17+/m0/s1;
    MBWSSOJOAZHENI-DLBZAZTESA-N    		 CN(C)C(=O)[CH]1CCC=C[CH]1NC(=O)OCc2ccc(c
    c2)C(=O)NCCO[P](O)(O)=O; CN(C)C(=O)[C@H]
    1CCC=C[C@H]1NC(=O)OCc2ccc(cc2)C(=O)NCCOP
    (=O)(O)O; CN(C)C(=O)C1CCC=CC1NC(=O)OCc2c
    cc(cc2)C(=O)NCCOP(=O)(O)O; O=P(O)(O)OCCN
    C(=O)c1ccc(cc1)COC(=O)NC2C=CCCC2C(=O)N(C
    )C; CN(C)C(=O)[C@H]1CCC=C[C@H]1NC(=O)OCc
    2ccc(cc2)C(=O)NCCO[P](O)(O)=O    		 4-{[2-(phosphonooxy)ethyl]carbamoyl}benzyl [(1R,6S)-6-(dimethylcarbamoyl)cyclohex-2-en-1-yl]carbamate
    41886
    XDD    		 0 C14 H19 N7 O3 InChI=1S/C14H19N7O3/c15-8
    -2-1-3-9(8)21(5-11(23)24)
    10(22)4-20-7-19-12-13(16)
    17-6-18-14(12)20/h6-9H,1-
    5,15H2,(H,23,24)(H2,16,17
    ,18)/t8-,9-/m0/s1;
    ZTNYOEGLXUSDRB-IUCAKERBSA-N    		 C(n1cnc2c1ncnc2N)C(=O)N(CC(O)=O)C3CCCC3N
    ; c1nc(c2c(n1)n(cn2)CC(=O)N(CC(=O)O)C3CC
    CC3N)N; N[CH]1CCC[CH]1N(CC(O)=O)C(=O)Cn2
    cnc3c(N)ncnc23; c1nc(c2c(n1)n(cn2)CC(=O)
    N(CC(=O)O)[C@H]3CCC[C@@H]3N)N; N[C@H]1CC
    C[C@@H]1N(CC(O)=O)C(=O)Cn2cnc3c(N)ncnc23    		 N-[(1S,2S)-2-aminocyclopentyl]-N-[(6-amino-9H-purin-9-yl)acetyl]glycine
    41887
    XDE
    CHEMBL42280
    ZINC000000039090    		 1 C9 H13 N O3 InChI=1S/C9H13NO3/c1-10-5
    -9(13)6-2-3-7(11)8(12)4-6
    /h2-4,9-13H,5H2,1H3/t9-/m
    1/s1;
    UCTWMZQNUQWSLP-SECBINFHSA-N    		 CNC[C@H](c1ccc(c(c1)O)O)O; CNC[C@@H](O)c
    1ccc(O)c(O)c1; CNCC(c1ccc(c(c1)O)O)O; CN
    C[CH](O)c1ccc(O)c(O)c1; Oc1ccc(cc1O)C(O)
    CNC    		 4-[(1S)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
    41888
    XDF
    ZINC000014987950    		 0 C12 H14 N2 O2 InChI=1S/C12H14N2O2/c1-7-
    4-10(13)9-5-8(15-2)6-11(1
    6-3)12(9)14-7/h4-6H,1-3H3
    ,(H2,13,14);
    PHFIVVCFXROADV-UHFFFAOYSA-N    		 Cc1cc(c2cc(cc(c2n1)OC)OC)N; COc1cc(OC)c2
    nc(C)cc(N)c2c1; COc1cc(cc2c(N)cc(C)nc12)
    OC    		 6,8-dimethoxy-2-methylquinolin-4-amine
    41889
    XDH
    CHEMBL1738928
    ZINC000001769017    		 3 C15 H12 Cl4 O2 InChI=1S/C15H12Cl4O2/c1-1
    5(2,7-3-9(16)13(20)10(17)
    4-7)8-5-11(18)14(21)12(19
    )6-8/h3-6,20-21H,1-2H3;
    KYPYTERUKNKOLP-UHFFFAOYSA-N    		 CC(C)(c1cc(c(c(c1)Cl)O)Cl)c2cc(c(c(c2)Cl
    )O)Cl; Clc1cc(cc(Cl)c1O)C(c2cc(Cl)c(O)c(
    Cl)c2)(C)C; CC(C)(c1cc(Cl)c(O)c(Cl)c1)c2
    cc(Cl)c(O)c(Cl)c2    		 4,4'-propane-2,2-diylbis(2,6-dichlorophenol)
    41890
    XDI
    CHEMBL184450
    ZINC000001689786    		 7 C15 H12 Br4 O2 InChI=1S/C15H12Br4O2/c1-1
    5(2,7-3-9(16)13(20)10(17)
    4-7)8-5-11(18)14(21)12(19
    )6-8/h3-6,20-21H,1-2H3;
    VEORPZCZECFIRK-UHFFFAOYSA-N    		 CC(C)(c1cc(Br)c(O)c(Br)c1)c2cc(Br)c(O)c(
    Br)c2; Brc1cc(cc(Br)c1O)C(c2cc(Br)c(O)c(
    Br)c2)(C)C; CC(C)(c1cc(c(c(c1)Br)O)Br)c2
    cc(c(c(c2)Br)O)Br    		 4,4'-propane-2,2-diylbis(2,6-dibromophenol)
    41891
    XDJ    		 0 C14 H19 N7 O4 InChI=1S/C14H19N7O4/c15-7
    -2-1-3-8(7)21(5-10(23)24)
    9(22)4-20-6-17-11-12(20)1
    8-14(16)19-13(11)25/h6-8H
    ,1-5,15H2,(H,23,24)(H3,16
    ,18,19,25)/t7-,8-/m0/s1;
    WUJTVJFBNNNLRX-YUMQZZPRSA-N    		 N[CH]1CCC[CH]1N(CC(O)=O)C(=O)Cn2cnc3C(=O
    )NC(=Nc23)N; N[C@H]1CCC[C@@H]1N(CC(O)=O)
    C(=O)Cn2cnc3C(=O)NC(=Nc23)N; c1nc2c(n1CC
    (=O)N(CC(=O)O)C3CCCC3N)N=C(NC2=O)N; c1nc
    2c(n1CC(=O)N(CC(=O)O)[C@H]3CCC[C@@H]3N)N
    =C(NC2=O)N; C(O)(CN(C1C(N)CCC1)C(Cn2cnc3
    c2N=C(N)NC3=O)=O)=O    		 N-[(1S,2S)-2-aminocyclopentyl]-N-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)acetyl]glycine
    41892
    XDK
    CHEMBL1236798
    ZINC000002244169    		 3 C9 H8 N4 InChI=1S/C9H8N4/c10-9-12-
    5-3-8(13-9)7-2-1-4-11-6-7
    /h1-6H,(H2,10,12,13);
    LQHQKYWYKPLKCH-UHFFFAOYSA-N    		 Nc1nccc(n1)c2cccnc2; c1cc(cnc1)c2ccnc(n2
    )N; n2c(c1cnccc1)ccnc2N    		 2-AMINO-4-PYRIDYL-PYRIMIDINE
    41893
    XDL
    ZINC000004786903    		 2 C5 H9 N O2 InChI=1S/C5H9NO2/c7-4-2-1
    -3-6-5(4)8/h4,7H,1-3H2,(H
    ,6,8)/t4-/m0/s1;
    RYKLZUPYJFFNRR-BYPYZUCNSA-N    		 O[C@H]1CCCNC1=O; C1CC(C(=O)NC1)O; O[CH]1
    CCCNC1=O; C1C[C@@H](C(=O)NC1)O; O=C1NCCC
    C1O    		 XYLOSE-DERIVED ISOFAGOMINE LACTAM;
    (3S)-3-HYDROXYPIPERIDIN-2-ONE
    41894
    XDM
    ZINC000048209517    		 10 C17 H19 Cl N2 O2 InChI=1S/C17H19ClN2O2/c1-
    4-14-15(11(3)21)10(2)20-1
    6(14)17(22)19-9-12-6-5-7-
    13(18)8-12/h5-8,20H,4,9H2
    ,1-3H3,(H,19,22);
    KHTPXNJKROZWBI-UHFFFAOYSA-N    		 CCc1c(c([nH]c1C(=O)NCc2cccc(c2)Cl)C)C(=O
    )C; CCc1c([nH]c(C)c1C(C)=O)C(=O)NCc2cccc
    (Cl)c2    		 ~{N}-[(3-chlorophenyl)methyl]-4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrole-2-carboxamide;
    XDM1
    41895
    XDN
    CHEMBL110830
    ZINC000100872034    		 3 C5 H11 N O3 InChI=1S/C5H11NO3/c7-3-1-
    6-2-4(8)5(3)9/h3-9H,1-2H2
    /t3-,4+,5+;
    RMCNETIHECSPMZ-SCDXWVJYSA-N    		 O[C@H]1CNC[C@@H](O)[C@@H]1O; OC1CNCC(O)C
    1O; O[CH]1CNC[CH](O)[CH]1O; C1[C@H](C([C
    @H](CN1)O)O)O; C1C(C(C(CN1)O)O)O    		 PIPERIDINE-3,4,5-TRIOL;
    XYLOSE-DERIVED 1-DEOXY-NOJIRIMYCIN
    41896
    XDO    		 1 C27 H30 F6 O3 InChI=1S/C27H30F6O3/c1-17
    -19(15-20(34)16-22(17)35)
    9-8-18-7-6-12-24(3)21(18)
    10-14-23(24,2)11-4-5-13-2
    5(36,26(28,29)30)27(31,32
    )33/h8-9,20-22,34-36H,1,6
    -7,10,12,14-16H2,2-3H3/b1
    8-8+,19-9-/t20-,21+,22+,2
    3+,24+/m1/s1;
    MVLLQZOKYYYEBT-ZUDXOIQDSA-N    		 CC1(CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)C
    #CC#CC(C(F)(F)F)(C(F)(F)F)O; C[C@@]1(CC[
    C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@
    @H](C3=C)O)O)C)C#CC#CC(C(F)(F)F)(C(F)(F)
    F)O; C[C]1(CC[CH]2C(CCC[C]12C)=CC=C3C[CH
    ](O)C[CH](O)C3=C)C#CC#CC(O)(C(F)(F)F)C(F
    )(F)F; C[C@@]1(CC[C@H]2C(/CCC[C@]12C)=C/
    C=C\3C[C@@H](O)C[C@H](O)C\3=C)C#CC#CC(O)
    (C(F)(F)F)C(F)(F)F    		 (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-1,7~{a}-dimethyl-1-[6,6,6-tris(fluoranyl)-5-oxidanyl-5-(trifluoromethyl)hexa-1,3-diynyl]-2,3,3~{a},5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol;
    Xe4MeCF3 analog
    41897
    XDP
    ZINC000016051392    		 15 C5 H14 O12 P2 InChI=1S/C5H14O12P2/c6-3(
    1-16-18(10,11)12)4(7)5(8,
    9)2-17-19(13,14)15/h3-4,6
    -9H,1-2H2,(H2,10,11,12)(H
    2,13,14,15)/t3-,4+/m1/s1;
    XXHQHBUKQCAIGV-DMTCNVIQSA-N    		 O[CH](CO[P](O)(O)=O)[CH](O)C(O)(O)CO[P](
    O)(O)=O; O=P(O)(O)OCC(O)C(O)C(O)(O)COP(=
    O)(O)O; C(C(C(C(COP(=O)(O)O)(O)O)O)O)OP(
    =O)(O)O; C([C@H]([C@@H](C(COP(=O)(O)O)(O
    )O)O)O)OP(=O)(O)O; O[C@H](CO[P](O)(O)=O)
    [C@H](O)C(O)(O)CO[P](O)(O)=O    		 D-XYLULOSE-2,2-DIOL-1,5-BISPHOSPHATE
    41898
    XDR
    ZINC000058650994    		 2 C32 H29 N3 O5 InChI=1S/C32H29N3O5/c1-3-
    4-5-10-15-39-30(37)32(38)
    16-23-34-21-13-8-6-11-18(
    21)25-26-20(17-33-29(26)3
    6)24-19-12-7-9-14-22(19)3
    5(28(24)27(25)34)31(32,2)
    40-23/h6-9,11-14,17,23,38
    H,3-5,10,15-16H2,1-2H3/t2
    3-,31+,32+/m1/s1;
    ZDVKBGNYCWCWDZ-MWOZDUBJSA-N    		 CCCCCCOC(=O)[C]1(O)C[CH]2O[C]1(C)n3c4ccc
    cc4c5c6C=NC(=O)c6c7c8ccccc8n2c7c35; CCCC
    CCOC(=O)C1(CC2n3c4ccccc4c5c3c6c(c7ccccc7
    n6C1(O2)C)c8c5C(=O)N=C8)O; O=C5N=Cc4c2c3
    n(c1ccccc12)C8(OC(n6c3c(c45)c7ccccc67)CC
    8(O)C(=O)OCCCCCC)C; CCCCCCOC(=O)[C@]1(C[
    C@@H]2n3c4ccccc4c5c3c6c(c7ccccc7n6[C@]1(
    O2)C)c8c5C(=O)N=C8)O; CCCCCCOC(=O)[C@@]1
    (O)C[C@H]2O[C@]1(C)n3c4ccccc4c5c6C=NC(=O
    )c6c7c8ccccc8n2c7c35    		 hexyl (5S,6R,8R)-6-hydroxy-5-methyl-13-oxo-5,6,7,8-tetrahydro-13H-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cycloocta[1,2,3,4-jkl]c yclopenta[e]-as-indacene-6-carboxylate;
    KT5720
    41899
    XDS
    ZINC000223254619    		 4 C6 H6 N4 O5 InChI=1S/C6H6N4O5/c1-10-2
    -6(15-14,9-5(10)13)3(11)8
    -4(12)7-2/h14H,1H3,(H,9,1
    3)(H,8,11,12)/t6-/m0/s1;
    JQXTWGOGXIASQD-LURJTMIESA-N    		 CN1C(=O)N[C@@]2(OO)C(=O)NC(=O)N=C12; CN1
    C2=NC(=O)NC(=O)C2(NC1=O)OO; CN1C(=O)N[C]
    2(OO)C(=O)NC(=O)N=C12; CN1C2=NC(=O)NC(=O
    )[C@@]2(NC1=O)OO; O=C2N=C1N(C(=O)NC1(OO)
    C(=O)N2)C    		 (5S)-5-(dioxidanyl)-9-methyl-7H-purine-2,6,8-trione
    41900
    XDT
    ZINC000001700278    		 0 C5 H11 N O3 InChI=1S/C5H11NO3/c1-3(9-
    2)4(6)5(7)8/h3-4H,6H2,1-2
    H3,(H,7,8)/t3-,4-/m1/s1;
    FYCWLJLGIAUCCL-QWWZWVQMSA-N    		 CC([C@H](C(=O)O)N)OC; CO[CH](C)[CH](N)C(
    O)=O; CO[C@H](C)[C@@H](N)C(O)=O; NC(C(=O
    )O)C(OC)C; CC(C(C(=O)O)N)OC    		 O-methyl-D-allothreonine
    41901
    XDU
    CHEMBL1308276
    ZINC000004954956    		 2 C13 H7 Cl2 F3 N2 O InChI=1S/C13H7Cl2F3N2O/c1
    4-8-3-1-7(10(15)5-8)2-4-9
    -6-11(13(16,17)18)20-12(2
    1)19-9/h1-6H,(H,19,20,21)
    /b4-2+;
    MMOUYBCDJMEUFG-DUXPYHPUSA-N    		 c1cc(c(cc1Cl)Cl)C=Cc2cc(nc(n2)O)C(F)(F)F
    ; Oc1nc(\C=C\c2ccc(Cl)cc2Cl)cc(n1)C(F)(F
    )F; Oc1nc(/C=C/c2ccc(Cl)cc2Cl)cc(n1)C(F)
    (F)F; Oc1nc(C=Cc2ccc(Cl)cc2Cl)cc(n1)C(F)
    (F)F; c1cc(c(cc1Cl)Cl)/C=C/c2cc(nc(n2)O)
    C(F)(F)F    		 4-[(E)-2-(2,4-dichlorophenyl)ethenyl]-6-(trifluoromethyl)pyrimidin-2-ol
    41902
    XDV
    ZINC000108232355    		 0 C6 H14 N2 O3 InChI=1S/C6H14N2O3/c7-1-2
    -10-3-4-11-5-6(8)9/h1-5,7
    H2,(H2,8,9);
    CDFONQZJZPNQML-UHFFFAOYSA-N    		 C(COCCOCC(=O)N)N; NC(COCCOCCN)=O; NCCOCC
    OCC(N)=O    		 2-[2-(2-aminoethoxy)ethoxy]acetamide
    41903
    XDX
    ZINC000059065608    		 2 C9 H17 O12 P InChI=1S/C9H17O12P/c10-1-
    3-5(11)6(12)7(13)9(20-3)2
    1-4(8(14)15)2-19-22(16,17
    )18/h3-7,9-13H,1-2H2,(H,1
    4,15)(H2,16,17,18)/t3-,4-
    ,5-,6+,7-,9-/m1/s1;
    RJDBNSZFZDWPFL-CECBSOHTSA-N    		 OC[CH]1O[CH](O[CH](CO[P](O)(O)=O)C(O)=O)
    [CH](O)[CH](O)[CH]1O; OP(O)(=O)OCC(C(O)=
    O)OC1C(C(C(C(O1)CO)O)O)O; C([C@@H]1[C@H]
    ([C@@H]([C@H]([C@H](O1)O[C@H](COP(=O)(O)
    O)C(=O)O)O)O)O)O; OC[C@H]1O[C@H](O[C@H](
    CO[P](O)(O)=O)C(O)=O)[C@H](O)[C@@H](O)[C
    @@H]1O; C(C1C(C(C(C(O1)OC(COP(=O)(O)O)C(
    =O)O)O)O)O)O    		 (2R)-2-(alpha-D-glucopyranosyloxy)-3-(phosphonooxy)propanoic acid;
    (2R)-2-(alpha-D-glucosyloxy)-3-(phosphonooxy)propanoic acid;
    (2R)-2-(D-glucosyloxy)-3-(phosphonooxy)propanoic acid;
    (2R)-2-(glucosyloxy)-3-(phosphonooxy)propanoic acid
    41904
    XDY    		 0 C14 H20 N4 O5 InChI=1S/C14H20N4O5/c1-8-
    5-17(14(23)16-13(8)22)6-1
    1(19)18(7-12(20)21)10-4-2
    -3-9(10)15/h5,9-10H,2-4,6
    -7,15H2,1H3,(H,20,21)(H,1
    6,22,23)/t9-,10-/m0/s1;
    LPWTXUYWYQYXJR-UWVGGRQHSA-N    		 CC1=CN(CC(=O)N(CC(O)=O)[C@H]2CCC[C@@H]2N
    )C(=O)NC1=O; C(CN(C1C(N)CCC1)C(=O)CN2C(N
    C(=O)C(C)=C2)=O)(O)=O; CC1=CN(C(=O)NC1=O
    )CC(=O)N(CC(=O)O)C2CCCC2N; CC1=CN(CC(=O)
    N(CC(O)=O)[CH]2CCC[CH]2N)C(=O)NC1=O; CC1
    =CN(C(=O)NC1=O)CC(=O)N(CC(=O)O)[C@H]2CCC
    [C@@H]2N    		 N-[(1S,2S)-2-aminocyclopentyl]-N-[(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl]glycine
    41905
    XDZ    		 1 C19 H20 Br F3 N2 O2 InChI=1S/C19H20BrF3N2O2/c
    20-12-7-8-16-14(9-12)15(1
    8(27)19(21,22)23)10-25(16
    )11-17(26)24-13-5-3-1-2-4
    -6-13/h7-10,13H,1-6,11H2,
    (H,24,26);
    LJWGWJLCHFYATI-UHFFFAOYSA-N    		 c1cc2c(cc1Br)c(cn2CC(=O)NC3CCCCCC3)C(=O)
    C(F)(F)F; FC(F)(F)C(=O)c1cn(CC(=O)NC2CCC
    CCC2)c3ccc(Br)cc13    		 2-[5-bromanyl-3-[2,2,2-tris(fluoranyl)ethanoyl]indol-1-yl]-N-cycloheptyl-ethanamide;
    Epoxykinin
    41906
    XE
    CHEMBL1236802
    DB13453    		 240 Xe InChI=1S/Xe;
    FHNFHKCVQCLJFQ-UHFFFAOYSA-N    		 [Xe] XENON
    41907
    XE0    		 2 C13 H9 Cl2 F3 N2 O InChI=1S/C13H9Cl2F3N2O/c1
    4-8-3-1-7(10(15)5-8)2-4-9
    -6-11(13(16,17)18)20-12(2
    1)19-9/h1,3,5-6H,2,4H2,(H
    ,19,20,21);
    IBPXEUWFSZDIPG-UHFFFAOYSA-N    		 Oc1nc(CCc2ccc(Cl)cc2Cl)cc(n1)C(F)(F)F; c
    1cc(c(cc1Cl)Cl)CCc2cc(nc(n2)O)C(F)(F)F    		 4-[2-(2,4-dichlorophenyl)ethyl]-6-(trifluoromethyl)pyrimidin-2-ol
    41908
    XE1    		 1 H9 N2 O8 P3 InChI=1S/H9N2O8P3/c3-11(4
    ,1-12(5,6)7)2-13(8,9)10/h
    3-4,11H,(H3,1,5,6,7)(H3,2
    ,8,9,10);
    ODGUPQBDYZTXCT-UHFFFAOYSA-N    		 N(P(NP(=O)(O)O)(O)O)P(=O)(O)O; O[PH](O)(
    N[P](O)(O)=O)N[P](O)(O)=O; N(P(NP(=O)(O)
    O)(O)O)P(O)(=O)O    		 N,N'-(dihydroxy-lambda~5~-phosphanediyl)bis(phosphoramidic acid)
    41909
    XE2    		 1 C15 H10 O3 InChI=1S/C15H10O3/c16-9-1
    3-12-5-3-11(15-2-1-7-18-1
    5)8-10(12)4-6-14(13)17/h1
    -9,17H;
    PAWZXRDGPTWKSP-UHFFFAOYSA-N    		 Oc1ccc2cc(ccc2c1C=O)c3occc3; c1cc(oc1)c2
    ccc3c(c2)ccc(c3C=O)O; Oc1ccc2cc(ccc2c1C=
    O)c1ccco1    		 (6P)-6-(furan-2-yl)-2-hydroxynaphthalene-1-carbaldehyde
    41910
    XE3    		 1 C17 H19 F3 N4 O5 S InChI=1S/C17H19F3N4O5S/c1
    -11-3-4-12(17(18,19)20)9-
    13(11)21-16-22-14(10-29-1
    6)15(25)23-30(26,27)24-5-
    2-7-28-8-6-24/h3-4,9-10H,
    2,5-8H2,1H3,(H,21,22)(H,2
    3,25);
    AXBUEIBPZRUIGE-UHFFFAOYSA-N    		 Cc1ccc(cc1Nc2occ(n2)C(=O)N[S](=O)(=O)N3C
    CCOCC3)C(F)(F)F; Cc1ccc(cc1Nc2nc(co2)C(=
    O)NS(=O)(=O)N3CCCOCC3)C(F)(F)F    		 2-[[2-methyl-5-(trifluoromethyl)phenyl]amino]-~{N}-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide
    41911
    XE4
    DB08742
    ZINC000058660808    		 1 C26 H34 O3 InChI=1S/C26H34O3/c1-18-2
    0(16-22(27)17-24(18)28)11
    -10-19-8-7-15-26(4)21(12-
    13-23(19)26)9-5-6-14-25(2
    ,3)29/h10-11,21-24,27-29H
    ,1,7-8,12-13,15-17H2,2-4H
    3/b19-10+,20-11-/t21-,22+
    ,23-,24-,26+/m0/s1;
    CEEUUHVULXTFGS-BQXVGYHGSA-N    		 CC12CCCC(=CC=C3CC(CC(C3=C)O)O)C1CCC2C#CC
    #CC(C)(C)O; OC3C(=C)/C(=C\C=C1/CCCC2(C)C
    (C#CC#CC(O)(C)C)CCC12)CC(O)C3; CC(C)(O)C
    #CC#C[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH]
    (O)C[CH](O)C3=C; CC(C)(O)C#CC#C[C@H]1CC[
    C@H]2/C(CCC[C@]12C)=C/C=C3/C[C@@H](O)C[C
    @H](O)C3=C; C[C@]12CCC/C(=C\C=C/3\C[C@H]
    (C[C@@H](C3=C)O)O)/[C@@H]1CC[C@@H]2C#CC#
    CC(C)(C)O    		 1,3-CYCLOHEXANEDIOL, 4-METHYLENE-5-[(2E)-[(1S,3AS,7AS)-OCTAHYDRO-1-(5-HYDROXY-5-METHYL-1,3-HEXADIYNYL)-7A-METHYL-4H-INDEN-4-YLIDENE]ETHYLIDENE]-, (1R,3S,5Z);
    21-NOR-CALCITRIOL-20(22),23-DIYNE
    41912
    XE6    		 0 C10 H16 N3 O8 P InChI=1S/C10H16N3O8P/c1-1
    9-8-7(14)5(4-20-22(16,17)
    18)21-9(8)13-3-2-6(11)12-
    10(13)15/h2-3,5,7-9,14H,4
    H2,1H3,(H2,11,12,15)(H2,1
    6,17,18)/t5-,7-,8-,9-/m0/
    s1;
    USRXKJOTSNCJMA-ZITKLIBNSA-N    		 COC1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)O
    ; CO[C@H]1[C@H]([C@@H](O[C@@H]1N2C=CC(=N
    C2=O)N)COP(=O)(O)O)O; CO[C@H]1[C@@H](O)[
    C@H](CO[P](O)(O)=O)O[C@@H]1N2C=CC(=NC2=O
    )N; CO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[C
    H]1N2C=CC(=NC2=O)N; O=P(O)(O)OCC1OC(N2C=
    CC(N)=NC2=O)C(OC)C1O    		 4-amino-1-(2-O-methyl-5-O-phosphono-beta-L-ribofuranosyl)pyrimidin-2(1H)-one
    41913
    XE7    		 2 C19 H19 F3 N6 O2 InChI=1S/C19H19F3N6O2/c1-
    9-12(5-11-3-4-15(24-7-11)
    19(20,21)22)8-25-16(9)18(
    30)26-10(2)13-6-14(17(23)
    29)28-27-13/h3-4,6-8,10,2
    5H,5H2,1-2H3,(H2,23,29)(H
    ,26,30)(H,27,28)/t10-/m1/
    s1;
    YOVYZOJIMZERTC-SNVBAGLBSA-N    		 C[CH](NC(=O)c1[nH]cc(Cc2ccc(nc2)C(F)(F)F
    )c1C)c3cc([nH]n3)C(N)=O; Cc1c(c[nH]c1C(=
    O)N[C@H](C)c2cc([nH]n2)C(=O)N)Cc3ccc(nc3
    )C(F)(F)F; Cc1c(c[nH]c1C(=O)NC(C)c2cc([n
    H]n2)C(=O)N)Cc3ccc(nc3)C(F)(F)F; C[C@@H]
    (NC(=O)c1[nH]cc(Cc2ccc(nc2)C(F)(F)F)c1C)
    c3cc([nH]n3)C(N)=O; c1cc(C(F)(F)F)ncc1Cc
    3cnc(C(NC(C)c2cc(nn2)C(N)=O)=O)c3C    		 3-{(1R)-1-[(3-methyl-4-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1H-pyrrole-2-carbonyl)amino]ethyl}-1H-pyrazole-5-carboxamide
    41914
    XEA    		 0 C4 H6 N2 O InChI=1S/C4H6N2O/c5-3-4-1
    -2-7-6-4/h4,6H,1-2H2;
    NPVKKLZPJHCXFQ-UHFFFAOYSA-N    		 C1CON[C@@H]1C#N; N#C[C@@H]1CCON1; C1CONC
    1C#N; N#CC1NOCC1; N#C[CH]1CCON1    		 (3R)-1,2-oxazolidine-3-carbonitrile
    41915
    XEB
    CHEMBL3736597
    ZINC000263621060    		 12 C18 H18 Cl N3 O InChI=1S/C18H18ClN3O/c1-2
    1-10-14-9-15(5-6-16(14)19
    )23-11-12-2-3-13-4-7-18(2
    0)22-17(13)8-12/h2-9,21H,
    10-11H2,1H3,(H2,20,22);
    SVDORCPNIHFYFA-UHFFFAOYSA-N    		 CNCc1cc(ccc1Cl)OCc2ccc3ccc(nc3c2)N; CNCc
    1cc(OCc2ccc3ccc(N)nc3c2)ccc1Cl    		 7-[[4-chloranyl-3-(methylaminomethyl)phenoxy]methyl]quinolin-2-amine
    41916
    XEC    		 0 C10 H15 N2 O9 P InChI=1S/C10H15N2O9P/c1-1
    9-8-7(14)5(4-20-22(16,17)
    18)21-9(8)12-3-2-6(13)11-
    10(12)15/h2-3,5,7-9,14H,4
    H2,1H3,(H,11,13,15)(H2,16
    ,17,18)/t5-,7-,8-,9-/m0/s
    1;
    FHMMECZNEPGJSJ-ZITKLIBNSA-N    		 CO[C@H]1[C@H]([C@@H](O[C@@H]1N2C=CC(=O)N
    C2=O)COP(=O)(O)O)O; CO[CH]1[CH](O)[CH](C
    O[P](O)(O)=O)O[CH]1N2C=CC(=O)NC2=O; COC1
    C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O; O=
    P(O)(O)OCC1OC(N2C=CC(=O)NC2=O)C(OC)C1O;
    CO[C@H]1[C@@H](O)[C@H](CO[P](O)(O)=O)O[C
    @@H]1N2C=CC(=O)NC2=O    		 1-(2-O-methyl-5-O-phosphono-beta-L-ribofuranosyl)pyrimidine-2,4(1H,3H)-dione
    41917
    XED
    CHEMBL420937
    DB03034
    ZINC000000537891    		 1 C18 H20 F N3 O4 InChI=1S/C18H20FN3O4/c1-1
    0-9-26-17-14-11(16(23)12(
    18(24)25)8-22(10)14)7-13(
    19)15(17)21-5-3-20(2)4-6-
    21/h7-8,10H,3-6,9H2,1-2H3
    ,(H,24,25)/t10-/m1/s1;
    GSDSWSVVBLHKDQ-SNVBAGLBSA-N    		 C[CH]1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=C
    N1c24)C(O)=O; CC1COc2c3c(cc(c2N4CCN(CC4)
    C)F)C(=O)C(=CN31)C(=O)O; Fc4cc1c2N(C=C(C
    1=O)C(=O)O)C(COc2c4N3CCN(C)CC3)C; C[C@@H
    ]1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c2
    4)C(O)=O    		 DEXTROFLOXACINE
    41918
    XEF    		 1 C21 H21 Cl N4 O S InChI=1S/C21H21ClN4OS/c22
    -17-13-18-15(12-20(27)23-
    18)11-14(17)5-6-25-7-9-26
    (10-8-25)21-16-3-1-2-4-19
    (16)28-24-21/h1-4,11,13H,
    5-10,12H2,(H,23,27);
    MVWVFYHBGMAFLY-UHFFFAOYSA-N    		 c1ccc2c(c1)c(ns2)N3CCN(CC3)CCc4cc5c(cc4C
    l)NC(=O)C5; Clc1cc2NC(=O)Cc2cc1CCN3CCN(C
    C3)c4nsc5ccccc45    		 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloranyl-1,3-dihydroindol-2-one
    41919
    XEG
    CHEMBL483083
    DB16120
    ZINC000004534390    		 26 C22 H18 O10 InChI=1S/C22H18O10/c23-11
    -6-14(25)12-8-19(32-22(30
    )10-4-16(27)20(29)17(28)5
    -10)21(31-18(12)7-11)9-1-
    2-13(24)15(26)3-9/h1-7,19
    ,21,23-29H,8H2/t19-,21+/m
    0/s1;
    LSHVYAFMTMFKBA-PZJWPPBQSA-N    		 Oc1cc(O)c2C[CH](OC(=O)c3cc(O)c(O)c(O)c3)
    [CH](Oc2c1)c4ccc(O)c(O)c4; c1cc(c(cc1C2C
    (Cc3c(cc(cc3O2)O)O)OC(=O)c4cc(c(c(c4)O)O
    )O)O)O; Oc1cc(O)c2C[C@H](OC(=O)c3cc(O)c(
    O)c(O)c3)[C@H](Oc2c1)c4ccc(O)c(O)c4; c1c
    c(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)OC
    (=O)c4cc(c(c(c4)O)O)O)O)O; O=C(OC2Cc3c(O
    C2c1ccc(O)c(O)c1)cc(O)cc3O)c4cc(O)c(O)c(
    O)c4    		 (2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate
    41920
    XEH    		 1 C13 H10 Cl F N2 InChI=1S/C13H10ClFN2/c14-
    11-3-1-10(2-4-11)9-16-17-
    13-7-5-12(15)6-8-13/h1-9,
    17H/b16-9+;
    DFIGWNLJZASRTJ-CXUHLZMHSA-N    		 Fc1ccc(NN=Cc2ccc(Cl)cc2)cc1; Clc1ccc(/C=
    N/Nc2ccc(F)cc2)cc1; Fc1ccc(N\N=C\c2ccc(C
    l)cc2)cc1; c1cc(ccc1C=NNc2ccc(cc2)F)Cl    		 (1E)-1-[(4-chlorophenyl)methylidene]-2-(4-fluorophenyl)hydrazine
    41921
    XEJ
    ZINC000034566495    		 1 C4 H10 N2 O InChI=1S/C4H10N2O/c1-3(5)
    2-4(6)7/h3H,2,5H2,1H3,(H2
    ,6,7)/t3-/m1/s1;
    OTVXVVYHNZUDSN-GSVOUGTGSA-N    		 CC(CC(=O)N)N; C[C@H](CC(=O)N)N; C[CH](N)
    CC(N)=O; CC(N)CC(N)=O; C[C@@H](N)CC(N)=O    		 (3R)-3-aminobutanamide
    41922
    XEK    		 1 C28 H19 Cl2 F N4 O4 InChI=1S/C28H19Cl2FN4O4/c
    1-34-14-21(26(36)33-28(34
    )38)18-9-20(27(37)35(13-1
    8)19-6-4-8-32-12-19)17-10
    -23(30)25(31)24(11-17)39-
    15-16-5-2-3-7-22(16)29/h2
    -14H,15H2,1H3,(H,33,36,38
    );
    KIJKUSPNZALBLD-UHFFFAOYSA-N    		 CN1C=C(C(=O)NC1=O)C2=CN(C(=O)C(=C2)c3cc(
    Cl)c(F)c(OCc4ccccc4Cl)c3)c5cccnc5; O=C1N
    C(=O)N(C)C=C1C=1C=C(c2cc(OCc3ccccc3Cl)c(
    F)c(Cl)c2)C(=O)N(C=1)c1cccnc1; CN1C=C(C(
    =O)NC1=O)C2=CN(C(=O)C(=C2)c3cc(c(c(c3)Cl
    )F)OCc4ccccc4Cl)c5cccnc5    		 (5P)-5-[(1P,3M,3'P)-3-{3-chloro-5-[(2-chlorophenyl)methoxy]-4-fluorophenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl]-1-methylpyrimidine-2,4(1H,3H)-dione
    41923
    XEL    		 1 C13 H10 Cl F N2 InChI=1S/C13H10ClFN2/c14-
    11-6-4-10(5-7-11)9-16-17-
    13-3-1-2-12(15)8-13/h1-9,
    17H;
    UTOSOXCDURPRKS-UHFFFAOYSA-N    		 Clc1ccc(/C=N/Nc2cccc(F)c2)cc1; Fc1cccc(N
    \N=C\c2ccc(Cl)cc2)c1; c1cc(cc(c1)F)NN=Cc
    2ccc(cc2)Cl; Fc1cccc(NN=Cc2ccc(Cl)cc2)c1    		 (1E)-1-[(4-chlorophenyl)methylidene]-2-(3-fluorophenyl)hydrazine
    41924
    XEM    		 2 C3 H7 N O InChI=1S/C3H7NO/c1-2-3-4-
    5/h2-3H2,1H3;
    DAGJBILJINSVOD-UHFFFAOYSA-N    		 CCCN=O 1-nitrosopropane
    41925
    XEN
    ZINC000263620957    		 2 C10 H18 N2 O InChI=1S/C10H18N2O/c1-2-3
    -6-12-7-4-5-9(8-12)10(11)
    13/h8H,2-7H2,1H3,(H2,11,1
    3);
    QWLZGRCLLUCDGU-UHFFFAOYSA-N    		 CCCCN1CCCC(=C1)C(N)=O; CCCCN1C=C(CCC1)C(
    =O)N; CCCCN1CCCC(=C1)C(=O)N    		 1-butyl-1,4,5,6-tetrahydropyridine-3-carboxamide
    41926
    XEP    		 1 C3 H7 N O InChI=1S/C3H7NO/c1-3(2)4-
    5/h3H,1-2H3;
    NDEOFSCLJFPNSR-UHFFFAOYSA-N    		 CC(N=O)C; CC(C)N=O 2-nitrosopropane
    41927
    XEQ    		 1 C19 H27 N O3 InChI=1S/C19H27NO3/c1-12(
    2)7-14-11-20-6-5-13-8-18(
    22-3)19(23-4)9-15(13)16(2
    0)10-17(14)21/h8-9,12,14,
    16H,5-7,10-11H2,1-4H3/t14
    -,16+/m0/s1;
    MKJIEFSOBYUXJB-GOEBONIOSA-N    		 COc1cc2CCN3C[C@H](CC(C)C)C(=O)C[C@@H]3c2
    cc1OC; COc1cc2CCN3C[CH](CC(C)C)C(=O)C[CH
    ]3c2cc1OC; CC(C)CC1CN2CCc3cc(c(cc3C2CC1=
    O)OC)OC; CC(C)C[C@H]1CN2CCc3cc(c(cc3[C@H
    ]2CC1=O)OC)OC    		 (3~{S},11~{b}~{R})-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11~{b}-hexahydrobenzo[a]quinolizin-2-one
    41928
    XER    		 4 C7 H2 Cl F O2 S2 InChI=1S/C7H2ClFO2S2/c8-4
    -5-2(1-3(9)13-5)12-6(4)7(
    10)11/h1H,(H,10,11);
    UXMBSHHPPVOPJU-UHFFFAOYSA-N    		 Fc1cc2sc(c(Cl)c2s1)C(=O)O; OC(=O)c1sc2cc
    (F)sc2c1Cl; c1c2c(c(c(s2)C(=O)O)Cl)sc1F    		 3-chloro-5-fluorothieno[3,2-b]thiophene-2-carboxylic acid
    41929
    XES    		 8 C16 H16 N4 O5 InChI=1S/C16H16N4O5/c21-1
    3(8-4-6-9(7-5-8)14-17-19-
    20-18-14)11-3-1-2-10(11)1
    2(15(22)23)16(24)25/h4-7,
    10-12H,1-3H2,(H,22,23)(H,
    24,25)(H,17,18,19,20)/t10
    -,11-/m1/s1;
    DFKZAFCIROLDRJ-GHMZBOCLSA-N    		 OC(=O)C([CH]1CCC[CH]1C(=O)c2ccc(cc2)c3[n
    H]nnn3)C(O)=O; C(C1CCCC1C(C(O)=O)C(O)=O)
    (c2ccc(cc2)c3nnnn3)=O; c1cc(ccc1c2[nH]nn
    n2)C(=O)[C@@H]3CCC[C@H]3C(C(=O)O)C(=O)O;
    OC(=O)C([C@@H]1CCC[C@H]1C(=O)c2ccc(cc2)
    c3[nH]nnn3)C(O)=O; c1cc(ccc1c2[nH]nnn2)C
    (=O)C3CCCC3C(C(=O)O)C(=O)O    		 {(1R,2R)-2-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]cyclopentyl}propanedioic acid
    41930
    XEV
    CHEMBL4160290
    ZINC000002574064    		 3 C14 H12 O3 InChI=1S/C14H12O3/c1-17-1
    3-7-3-5-11(9-13)10-4-2-6-
    12(8-10)14(15)16/h2-9H,1H
    3,(H,15,16);
    JFPVSZXZHHOWMI-UHFFFAOYSA-N    		 COc1cccc(c1)c2cccc(c2)C(=O)O; COc1cccc(c
    1)c2cccc(c2)C(O)=O    		 3-(3-methoxyphenyl)benzoic acid
    41931
    XEW
    CHEMBL1377
    DB01131
    ZINC000095452610    		 1 C11 H16 Cl N5 InChI=1S/C11H16ClN5/c1-7(
    2)15-10(13)17-11(14)16-9-
    5-3-8(12)4-6-9/h3-7H,1-2H
    3,(H5,13,14,15,16,17);
    SSOLNOMRVKKSON-UHFFFAOYSA-N    		 CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1; CC(C)NC(
    =N)NC(=N)Nc1ccc(cc1)Cl; [H]/N=C(\Nc1ccc(
    cc1)Cl)/N/C(=N\[H])/NC(C)C; Clc1ccc(NC(=
    N)NC(=N)NC(C)C)cc1    		 N-(4-chlorophenyl)-N'-(propan-2-yl)triimidodicarbonic diamide
    41932
    XEY    		 1 C23 H13 Cl2 N3 O InChI=1S/C23H13Cl2N3O/c24
    -18-8-16(9-19(25)11-18)22
    -10-17(21-6-2-1-4-15(21)1
    2-26)14-28(23(22)29)20-5-
    3-7-27-13-20/h1-11,13-14H;
    KXGLBZMRWKVPSY-UHFFFAOYSA-N    		 c1ccc(c(c1)C#N)C2=CN(C(=O)C(=C2)c3cc(cc(
    c3)Cl)Cl)c4cccnc4; Clc1cc(Cl)cc(c1)C2=CC
    (=CN(c3cccnc3)C2=O)c4ccccc4C#N; c1(cc(cc
    (c1)C4=CC(c2ccccc2C#N)=CN(c3cccnc3)C4=O)
    Cl)Cl    		 2-[3-(3,5-dichlorophenyl)-2-oxo[2H-[1,3'-bipyridine]]-5-yl]benzonitrile
    41933
    XEZ
    CHEMBL1236804
    ZINC000058650997    		 1 C12 H9 N7 InChI=1S/C12H9N7/c1-2-15-
    18-9(1)11-5-14-12-6-13-10
    (7-19(11)12)8-3-16-17-4-8
    /h1-7H,(H,15,18)(H,16,17);
    ALMSMDKNGFZAEU-UHFFFAOYSA-N    		 [nH]1ccc(n1)c2cnc3cnc(cn23)c4c[nH]nc4; n
    2c3n(c(c1nncc1)c2)cc(nc3)c4cnnc4; c1c[nH
    ]nc1c2cnc3n2cc(nc3)c4c[nH]nc4    		 6-(1H-PYRAZOL-3-YL)-3-(1H-PYRAZOL-4-YL)IMIDAZO[1,2-A]PYRAZINE
    41934
    XF0    		 2 C12 H16 Br N O2 InChI=1S/C12H16BrNO2/c1-3
    -6-14-12(15)8-16-10-4-5-1
    1(13)9(2)7-10/h4-5,7H,3,6
    ,8H2,1-2H3,(H,14,15);
    MHJQFKQGSAFLRZ-UHFFFAOYSA-N    		 CCCNC(=O)COc1ccc(Br)c(C)c1; CCCNC(=O)COc
    1ccc(c(c1)C)Br    		 2-(4-bromanyl-3-methyl-phenoxy)-~{N}-propyl-ethanamide
    41935
    XF1
    CHEMBL4853536    		 2 C26 H20 Cl N3 O2 InChI=1S/C26H20ClN3O2/c1-
    2-10-32-23-12-19(11-21(27
    )14-23)25-13-20(24-8-4-3-
    6-18(24)15-28)17-30(26(25
    )31)22-7-5-9-29-16-22/h3-
    9,11-14,16-17H,2,10H2,1H3;
    KFGXONJZGIXSGH-UHFFFAOYSA-N    		 CCCOc1cc(cc(c1)Cl)C2=CC(=CN(C2=O)c3cccnc
    3)c4ccccc4C#N; CCCOc1cc(Cl)cc(c1)C2=CC(=
    CN(C2=O)c3cccnc3)c4ccccc4C#N; C2=C(c1c(C
    #N)cccc1)C=C(C(=O)N2c3cccnc3)c4cc(cc(OCC
    C)c4)Cl    		 2-[3-(3-chloro-5-propoxyphenyl)-2-oxo[2H-[1,3'-bipyridine]]-5-yl]benzonitrile
    41936
    XF2
    CHEMBL1179013
    ZINC000006092623    		 1 C8 H9 Cl N4 InChI=1S/C8H9ClN4/c9-7-3-
    1-6(2-4-7)5-12-13-8(10)11
    /h1-5H,(H4,10,11,13)/b12-
    5+;
    UYZKWRHTYCCDMP-LFYBBSHMSA-N    		 NC(=N)NN=Cc1ccc(Cl)cc1; Clc1ccc(/C=N/NC(
    =N)N)cc1; NC(=N)N/N=C/c1ccc(Cl)cc1; [H]/
    N=C(/N)\N/N=C/c1ccc(cc1)Cl; c1cc(ccc1C=N
    NC(=N)N)Cl    		 (2E)-2-[(4-chlorophenyl)methylidene]hydrazine-1-carboximidamide
    41937
    XF4    		 1 C27 H19 Cl N4 O4 InChI=1S/C27H19ClN4O4/c28
    -20-9-18(10-22(12-20)36-1
    6-17-5-2-1-3-6-17)23-11-1
    9(24-14-30-27(35)31-25(24
    )33)15-32(26(23)34)21-7-4
    -8-29-13-21/h1-15H,16H2,(
    H2,30,31,33,35);
    IVPUTCRGJCQUQU-UHFFFAOYSA-N    		 c1ccc(cc1)COc2cc(cc(c2)Cl)C3=CC(=CN(C3=O
    )c4cccnc4)C5=CNC(=O)NC5=O; Clc1cc(OCc2cc
    ccc2)cc(c1)C3=CC(=CN(C3=O)c4cccnc4)C5=CN
    C(=O)NC5=O; C2(N(c1cnccc1)C=C(C=C2c3cc(c
    c(c3)OCc4ccccc4)Cl)C=5C(=O)NC(NC=5)=O)=O    		 (5S)-5-{3-[3-(benzyloxy)-5-chlorophenyl]-2-oxo[2H-[1,3'-bipyridine]]-5-yl}pyrimidine-2,4(3H,5H)-dione
    41938
    XF5
    CHEMBL200234
    ZINC000004639456    		 2 C12 H15 N3 InChI=1S/C12H15N3/c1-2-11
    -10(4-5-14-11)12(3-1)15-8
    -6-13-7-9-15/h1-5,13-14H,
    6-9H2;
    YZKSXUIOKWQABW-UHFFFAOYSA-N    		 c2c1c(cccc1nc2)N3CCNCC3; C1CN(CCN1)c2ccc
    c3[nH]ccc23; c1cc2c(cc[nH]2)c(c1)N3CCNCC
    3    		 4-(PIPERAZIN-1-YL)-1H-INDOLE
    41939
    XF6    		 1 C40 H46 N12 O17 P2 S InChI=1S/C40H46N12O17P2S/
    c1-17-10-22-23(11-18(17)2
    )52(27(55)9-6-20-4-7-21(8
    -5-20)36(59)47-40-49-48-1
    9(3)72-40)29-35(45-39(61)
    46-37(29)60)50(22)12-24(5
    3)30(56)25(54)13-66-70(62
    ,63)69-71(64,65)67-14-26-
    31(57)32(58)38(68-26)51-1
    6-44-28-33(41)42-15-43-34
    (28)51/h4-5,7-8,10-11,15-
    16,24-26,29-32,38,53-54,5
    6-58H,6,9,12-14H2,1-3H3,(
    H,62,63)(H,64,65)(H2,41,4
    2,43)(H,46,60,61)(H,47,49
    ,59)/t24-,25+,26+,29?,30-
    ,31+,32+,38+/m0/s1;
    OBHYXXHEJBSBHN-OHMHGEJISA-N    		 Cc1sc(NC(=O)c2ccc(CCC(=O)N3[CH]4C(=O)NC(
    =O)N=C4N(C[CH](O)[CH](O)[CH](O)CO[P](O)(
    =O)O[P](O)(=O)OC[CH]5O[CH]([CH](O)[CH]5O
    )n6cnc7c(N)ncnc67)c8cc(C)c(C)cc38)cc2)nn
    1; Cc1cc2c(cc1C)N(C3C(=O)NC(=O)N=C3N2CC(
    C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cn
    c6c5ncnc6N)O)O)O)O)O)C(=O)CCc7ccc(cc7)C(
    =O)Nc8nnc(s8)C; Cc1nnc(NC(=O)c2ccc(CCC(=
    O)N3c4cc(C)c(C)cc4N(CC(O)C(O)C(O)COP(=O)
    (O)OP(=O)(O)OCC4OC(n5cnc6c(N)ncnc65)C(O)
    C4O)C4=NC(=O)NC(=O)C43)cc2)s1; Cc1cc2c(c
    c1C)N(C3C(=O)NC(=O)N=C3N2C[C@@H]([C@@H](
    [C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]
    ([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)
    O)C(=O)CCc7ccc(cc7)C(=O)Nc8nnc(s8)C; Cc1
    sc(NC(=O)c2ccc(CCC(=O)N3[C@@H]4C(=O)NC(=
    O)N=C4N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O
    )(=O)O[P](O)(=O)OC[C@H]5O[C@H]([C@H](O)[
    C@@H]5O)n6cnc7c(N)ncnc67)c8cc(C)c(C)cc38
    )cc2)nn1    		 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-[(4aS)-7,8-dimethyl-5-(3-{4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl}propanoyl)-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)
    41940
    XF7
    CHEMBL5180524    		 1 C27 H18 Cl2 N4 O4 InChI=1S/C27H18Cl2N4O4/c2
    8-19-8-17(9-21(11-19)37-1
    5-16-4-1-2-6-24(16)29)22-
    10-18(23-13-31-27(36)32-2
    5(23)34)14-33(26(22)35)20
    -5-3-7-30-12-20/h1-14H,15
    H2,(H2,31,32,34,36);
    NFXZAFCZOMISJH-UHFFFAOYSA-N    		 c1ccc(c(c1)COc2cc(cc(c2)Cl)C3=CC(=CN(C3=
    O)c4cccnc4)C5=CNC(=O)NC5=O)Cl; C2(N(c1cn
    ccc1)C=C(C=C2c3cc(cc(c3)OCc4ccccc4Cl)Cl)
    C=5C(=O)NC(=O)NC=5)=O; Clc1cc(OCc2ccccc2
    Cl)cc(c1)C3=CC(=CN(C3=O)c4cccnc4)C5=CNC(
    =O)NC5=O    		 (5S)-5-(3-{3-chloro-5-[(2-chlorophenyl)methoxy]phenyl}-2-oxo[2H-[1,3'-bipyridine]]-5-yl)pyrimidine-2,4(3H,5H)-dione
    41941
    XF8    		 2 C28 H42 N4 O9 S2 InChI=1S/C28H42N4O9S2/c1-
    17(2)14-21(31-26(36)41-16
    -27(3,4)42-20-8-6-5-7-9-2
    0)24(34)32-22(15-18-12-13
    -29-23(18)33)28(37,43(38,
    39)40)25(35)30-19-10-11-1
    9/h5-9,17-19,21-22,37H,10
    -16H2,1-4H3,(H,29,33)(H,3
    0,35)(H,31,36)(H,32,34)(H
    ,38,39,40)/t18-,21-,22-,2
    8-/m0/s1;
    MVHBODFTFWPKCE-ZYAAQSTJSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)[C@](C(=O)NC2CC2)(O)S(=O)(=O)O)NC(=O)O
    CC(C)(C)Sc3ccccc3; CC(C)C[CH](NC(=O)OCC(
    C)(C)Sc1ccccc1)C(=O)N[CH](C[CH]2CCNC2=O)
    [C](O)(C(=O)NC3CC3)[S](O)(=O)=O; CC(C)C[
    C@H](NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)N[C@@
    H](C[C@@H]2CCNC2=O)[C@@](O)(C(=O)NC3CC3)
    [S](O)(=O)=O; CC(C)CC(C(=O)NC(CC1CCNC1=O
    )C(C(=O)NC2CC2)(O)S(=O)(=O)O)NC(=O)OCC(C
    )(C)Sc3ccccc3; CC(C)CC(NC(=O)OCC(C)(C)Sc
    1ccccc1)C(=O)NC(CC1CCNC1=O)C(O)(C(=O)NC1
    CC1)S(=O)(=O)O    		 (2-methyl-2-phenylsulfanyl-propyl) ~{N}-[(2~{S})-1-[[(2~{S},3~{S})-3-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
    41942
    XFA
    CHEMBL3545569
    ZINC000199235011    		 2 C28 H31 Cl2 N5 O3 InChI=1S/C28H31Cl2N5O3/c1
    -31-13-14-32-27(36)18-34(
    19-28(37)33(2)35-16-20-5-
    3-4-6-21(20)17-35)25-15-2
    3(30)9-12-26(25)38-24-10-
    7-22(29)8-11-24/h3-12,15,
    31H,13-14,16-19H2,1-2H3,(
    H,32,36);
    AOQCCSFIEWPXMC-UHFFFAOYSA-N    		 c1cc(Cl)cc(c1Oc2ccc(cc2)Cl)N(CC(=O)NCCNC
    )CC(N(N3Cc4c(C3)cccc4)C)=O; CNCCNC(=O)CN
    (CC(=O)N(C)N1Cc2ccccc2C1)c3cc(ccc3Oc4ccc
    (cc4)Cl)Cl; CNCCNC(=O)CN(CC(=O)N(C)N1Cc2
    ccccc2C1)c3cc(Cl)ccc3Oc4ccc(Cl)cc4    		 2-{[5-chloro-2-(4-chlorophenoxy)phenyl](2-{[2-(methylamino)ethyl]amino}-2-oxoethyl)amino}-N-(1,3-dihydro-2H-isoindol-2-yl)-N-methylacetamide
    41943
    XFC
    ZINC000584905759    		 0 C10 H13 F N3 O8 P InChI=1S/C10H13FN3O8P/c11
    -6-7(16)5(3-21-23(18,19)2
    0)22-9(6)14-1-4(2-15)8(12
    )13-10(14)17/h1-2,5-7,9,1
    6H,3H2,(H2,12,13,17)(H2,1
    8,19,20)/t5-,6+,7-,9-/m1/
    s1;
    WSKADZNTLMTFQS-JVZYCSMKSA-N    		 C1=C(C(=NC(=O)N1C2C(C(C(O2)COP(=O)(O)O)O
    )F)N)C=O; NC1=NC(=O)N(C=C1C=O)[CH]2O[CH]
    (CO[P](O)(O)=O)[CH](O)[CH]2F; NC1=NC(=O)
    N(C=C1C=O)[C@@H]2O[C@H](CO[P](O)(O)=O)[C
    @@H](O)[C@@H]2F; C1=C(C(=NC(=O)N1[C@H]2[
    C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)F)N)C
    =O; P(O)(O)(=O)OCC2OC(N1C=C(C(=NC1=O)N)C
    =O)C(C2O)F    		 4-amino-1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-2-oxo-1,2-dihydropyrimidine-5-carbaldehyde
    41944
    XFD
    CHEMBL4854767    		 2 C27 H20 Cl N3 O2 InChI=1S/C27H20ClN3O2/c28
    -22-10-20(11-24(13-22)33-
    17-18-7-8-18)26-12-21(25-
    6-2-1-4-19(25)14-29)16-31
    (27(26)32)23-5-3-9-30-15-
    23/h1-6,9-13,15-16,18H,7-
    8,17H2;
    UIXRRGFIAVPQEF-UHFFFAOYSA-N    		 c1ccc(c(c1)C#N)C2=CN(C(=O)C(=C2)c3cc(cc(
    c3)Cl)OCC4CC4)c5cccnc5; Clc1cc(OCC2CC2)c
    c(c1)C3=CC(=CN(C3=O)c4cccnc4)c5ccccc5C#N
    ; c1(c(cccc1)C#N)C5=CN(c2cnccc2)C(C(c3cc
    (cc(c3)OCC4CC4)Cl)=C5)=O    		 2-{3-[3-chloro-5-(cyclopropylmethoxy)phenyl]-2-oxo[2H-[1,3'-bipyridine]]-5-yl}benzonitrile
    41945
    XFE
    CHEMBL1173273
    ZINC000053296500    		 3 C11 H15 N5 InChI=1S/C11H15N5/c1-7-4-
    13-10-9(7)11(15-6-14-10)1
    6-3-2-8(12)5-16/h4,6,8H,2
    -3,5,12H2,1H3,(H,13,14,15
    )/t8-/m1/s1;
    SMTIKTZYKPWXQP-MRVPVSSYSA-N    		 Cc1c[nH]c2ncnc(N3CC[C@@H](N)C3)c12; n1cn
    c(c2c(cnc12)C)N3CCC(N)C3; Cc1c[nH]c2c1c(
    ncn2)N3CCC(C3)N; Cc1c[nH]c2c1c(ncn2)[N@]
    3CC[C@H](C3)N; Cc1c[nH]c2ncnc(N3CC[CH](N
    )C3)c12    		 (3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
    41946
    XFF    		 2 C24 H37 N3 O8 S2 InChI=1S/C24H37N3O8S2/c1-
    15(2)12-18(27-23(31)35-14
    -24(3,4)36-17-8-6-5-7-9-1
    7)21(29)26-19(22(30)37(32
    ,33)34)13-16-10-11-25-20(
    16)28/h5-9,15-16,18-19,22
    ,30H,10-14H2,1-4H3,(H,25,
    28)(H,26,29)(H,27,31)(H,3
    2,33,34)/t16-,18-,19-,22-
    /m0/s1;
    AGWHKDXHVADVIY-FUOQNJDISA-N    		 CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)
    O)NC(=O)OCC(C)(C)Sc2ccccc2; CC(C)C[C@@H]
    (C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)S
    (=O)(=O)O)NC(=O)OCC(C)(C)Sc2ccccc2; CC(C
    )C[C@H](NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)N[
    C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=O
    )=O; CC(C)C[CH](NC(=O)OCC(C)(C)Sc1ccccc1
    )C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(
    =O)=O; CC(C)CC(NC(=O)OCC(C)(C)Sc1ccccc1)
    C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O    		 (2-methyl-2-phenylsulfanyl-propyl) ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
    41947
    XFG    		 6 C8 H18 B N2 O5 InChI=1S/C8H18BN2O5/c10-6
    -4-11-7(8(12)13)5(6)2-1-3
    -9(14,15)16/h5-7,11,14-16
    H,1-4,10H2,(H,12,13)/q-1/
    t5-,6+,7+/m1/s1;
    LCXKCSYMGHLIAH-VQVTYTSYSA-N    		 N[C@H]1CN[C@@H]([C@@H]1CCC[B-](O)(O)O)C(
    O)=O; N1CC(C(C1C(O)=O)CCC[B-](O)(O)O)N;
    [B-](CCCC1C(CNC1C(=O)O)N)(O)(O)O; N[CH]1
    CN[CH]([CH]1CCC[B-](O)(O)O)C(O)=O; [B-](
    CCC[C@@H]1[C@H](CN[C@@H]1C(=O)O)N)(O)(O)
    O    		 3-[(2~{S},3~{R},4~{R})-4-azanyl-2-carboxy-pyrrolidin-3-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boron
    41948
    XFH
    CHEMBL1615287
    ZINC000064744246    		 6 C22 H26 N4 InChI=1S/C22H26N4/c1-15-1
    0-20(26-21(23)11-15)9-8-1
    8-5-3-4-17(13-18)6-7-19-1
    2-16(2)25-22(24)14-19/h3-
    5,10-14H,6-9H2,1-2H3,(H2,
    23,26)(H2,24,25);
    JVYPSLPLMFVFFX-UHFFFAOYSA-N    		 Cc1cc(N)nc(CCc2cccc(CCc3cc(C)nc(N)c3)c2)
    c1; n1c(cc(cc1N)CCc2cccc(c2)CCc3nc(N)cc(
    c3)C)C; Cc1cc(nc(c1)N)CCc2cccc(c2)CCc3cc
    (nc(c3)N)C    		 6-(2-{3-[2-(2-amino-6-methylpyridin-4-yl)ethyl]phenyl}ethyl)-4-methylpyridin-2-amine
    41949
    XFI
    CHEMBL1210329
    ZINC000058603088    		 1 C33 H42 N4 O5 S InChI=1S/C33H42N4O5S/c1-2
    4(32(39)35-27-16-8-4-9-17
    -27)34-23-31(38)30(21-25-
    13-6-3-7-14-25)36-33(40)2
    6-15-12-20-29(22-26)37(43
    (2,41)42)28-18-10-5-11-19
    -28/h3,5-7,10-15,18-20,22
    ,24,27,30-31,34,38H,4,8-9
    ,16-17,21,23H2,1-2H3,(H,3
    5,39)(H,36,40)/t24-,30-,3
    1+/m0/s1;
    PSSKPAZTPVDDNS-RJSONGRPSA-N    		 C[CH](NC[CH](O)[CH](Cc1ccccc1)NC(=O)c2cc
    cc(c2)N(c3ccccc3)[S](C)(=O)=O)C(=O)NC4CC
    CCC4; CC(C(=O)NC1CCCCC1)NCC(C(Cc2ccccc2)
    NC(=O)c3cccc(c3)N(c4ccccc4)S(=O)(=O)C)O;
    C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O
    )c2cccc(c2)N(c3ccccc3)[S](C)(=O)=O)C(=O)
    NC4CCCCC4; O=C(NC1CCCCC1)C(NCC(O)C(NC(=O
    )c3cccc(N(c2ccccc2)S(=O)(=O)C)c3)Cc4cccc
    c4)C; C[C@@H](C(=O)NC1CCCCC1)NC[C@H]([C@
    H](Cc2ccccc2)NC(=O)c3cccc(c3)N(c4ccccc4)
    S(=O)(=O)C)O    		 N-((1S,2R)-3-(((1S)-2-(CYCLOHEXYLAMINO)-1-METHYL-2-OXOETHYL)AMINO)-2-HYDROXY-1-( PHENYLMETHYL)PROPYL)-3-((METHYLSULFONYL)(PHENYL)AMINO) BENZAMIDE
    41950
    XFJ
    CHEMBL1615288
    ZINC000064744247    		 29 C21 H25 N5 InChI=1S/C21H25N5/c1-14-7
    -18(25-20(22)9-14)5-3-16-
    11-17(13-24-12-16)4-6-19-
    8-15(2)10-21(23)26-19/h7-
    13H,3-6H2,1-2H3,(H2,22,25
    )(H2,23,26);
    KZHFSPGMRFCRCE-UHFFFAOYSA-N    		 Cc1cc(nc(c1)N)CCc2cc(cnc2)CCc3cc(cc(n3)N
    )C; Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3
    )c2)c1; n1c(N)cc(cc1CCc2cc(cnc2)CCc3nc(N
    )cc(c3)C)C    		 6,6'-(pyridine-3,5-diyldiethane-2,1-diyl)bis(4-methylpyridin-2-amine)
    41951
    XFK
    CHEMBL1615289
    ZINC000064744249    		 13 C21 H25 N5 InChI=1S/C21H25N5/c1-14-7
    -19(26-20(22)8-14)6-5-18-
    10-17(12-24-13-18)4-3-16-
    9-15(2)25-21(23)11-16/h7-
    13H,3-6H2,1-2H3,(H2,22,26
    )(H2,23,25);
    RDXKSGCNYFTVRW-UHFFFAOYSA-N    		 Cc1cc(N)nc(CCc2cncc(CCc3cc(C)nc(N)c3)c2)
    c1; n1c(cc(cc1N)CCc2cc(cnc2)CCc3nc(N)cc(
    c3)C)C; Cc1cc(nc(c1)N)CCc2cc(cnc2)CCc3cc
    (nc(c3)N)C    		 6-(2-{5-[2-(2-amino-6-methylpyridin-4-yl)ethyl]pyridin-3-yl}ethyl)-4-methylpyridin-2-amine
    41952
    XFL
    CHEMBL1615290
    ZINC000064744251    		 2 C21 H25 N5 InChI=1S/C21H25N5/c1-14-1
    0-18(25-20(22)12-14)8-6-1
    6-4-3-5-17(24-16)7-9-19-1
    1-15(2)13-21(23)26-19/h3-
    5,10-13H,6-9H2,1-2H3,(H2,
    22,25)(H2,23,26);
    NHAXZADCONDMKK-UHFFFAOYSA-N    		 Cc1cc(N)nc(CCc2cccc(CCc3cc(C)cc(N)n3)n2)
    c1; Cc1cc(nc(c1)N)CCc2cccc(n2)CCc3cc(cc(
    n3)N)C; n1c(N)cc(cc1CCc2nc(ccc2)CCc3nc(N
    )cc(c3)C)C    		 6,6'-(pyridine-2,6-diyldiethane-2,1-diyl)bis(4-methylpyridin-2-amine)
    41953
    XFM
    CHEMBL1615291
    ZINC000064744296    		 6 C21 H25 N5 InChI=1S/C21H25N5/c1-14-1
    0-19(26-20(22)11-14)9-8-1
    8-5-3-4-17(25-18)7-6-16-1
    2-15(2)24-21(23)13-16/h3-
    5,10-13H,6-9H2,1-2H3,(H2,
    22,26)(H2,23,24);
    ZMKGFXFDYMNDSP-UHFFFAOYSA-N    		 Cc1cc(N)nc(CCc2cccc(CCc3cc(C)nc(N)c3)n2)
    c1; Cc1cc(nc(c1)N)CCc2cccc(n2)CCc3cc(nc(
    c3)N)C; n1c(cc(cc1N)CCc2nc(ccc2)CCc3nc(N
    )cc(c3)C)C    		 6-(2-{6-[2-(2-amino-6-methylpyridin-4-yl)ethyl]pyridin-2-yl}ethyl)-4-methylpyridin-2-amine
    41954
    XFN
    CHEMBL1615292
    ZINC000064744205    		 17 C22 H27 N5 InChI=1S/C22H27N5/c1-14-7
    -19(26-21(24)9-14)5-3-16-
    11-17(13-18(23)12-16)4-6-
    20-8-15(2)10-22(25)27-20/
    h7-13H,3-6,23H2,1-2H3,(H2
    ,24,26)(H2,25,27);
    WZQDEYWNUPXXDO-UHFFFAOYSA-N    		 Cc1cc(N)nc(CCc2cc(N)cc(CCc3cc(C)cc(N)n3)
    c2)c1; n1c(N)cc(cc1CCc2cc(cc(N)c2)CCc3nc
    (N)cc(c3)C)C; Cc1cc(nc(c1)N)CCc2cc(cc(c2
    )N)CCc3cc(cc(n3)N)C    		 6,6'-[(5-aminobenzene-1,3-diyl)diethane-2,1-diyl]bis(4-methylpyridin-2-amine)
    41955
    XFP    		 6 C9 H19 B N O5 InChI=1S/C9H19BNO5/c12-9(
    13)8-7(4-2-6-11-8)3-1-5-1
    0(14,15)16/h7-8,11,14-16H
    ,1-6H2,(H,12,13)/q-1/t7-,
    8+/m1/s1;
    WAXQJKOVLQGAHJ-SFYZADRCSA-N    		 OC(C1C(CCCN1)CCC[B-](O)(O)O)=O; [B-](CCC
    C1CCCNC1C(=O)O)(O)(O)O; OC(=O)[CH]1NCCC[
    CH]1CCC[B-](O)(O)O; [B-](CCC[C@@H]1CCCN[
    C@@H]1C(=O)O)(O)(O)O; OC(=O)[C@H]1NCCC[C
    @H]1CCC[B-](O)(O)O    		 3-[(2~{S},3~{R})-2-carboxypiperidin-3-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
    41956
    XFR    		 2 C24 H37 N3 O8 S2 InChI=1S/C24H37N3O8S2/c1-
    15(2)12-18(27-23(31)35-14
    -24(3,4)36-17-8-6-5-7-9-1
    7)21(29)26-19(22(30)37(32
    ,33)34)13-16-10-11-25-20(
    16)28/h5-9,15-16,18-19,22
    ,30H,10-14H2,1-4H3,(H,25,
    28)(H,26,29)(H,27,31)(H,3
    2,33,34)/t16-,18-,19-,22+
    /m0/s1;
    AGWHKDXHVADVIY-JLEJFLCFSA-N    		 CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)
    O)NC(=O)OCC(C)(C)Sc2ccccc2; CC(C)C[C@@H]
    (C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)S(
    =O)(=O)O)NC(=O)OCC(C)(C)Sc2ccccc2; CC(C)
    C[CH](NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)N[CH
    ](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)=O; CC(
    C)CC(NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)NC(CC
    1CCNC1=O)C(O)S(=O)(=O)O; CC(C)C[C@H](NC(
    =O)OCC(C)(C)Sc1ccccc1)C(=O)N[C@@H](C[C@@
    H]2CCNC2=O)[C@H](O)[S](O)(=O)=O    		 (1R,2S)-1-hydroxy-2-[(N-{[2-methyl-2-(phenylsulfanyl)propoxy]carbonyl}-L-leucyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    41957
    XFS    		 1 C20 H14 O5 InChI=1S/C20H14O5/c1-12-5
    -7-17-15(9-12)16(11-19(21
    )22)18(25-17)8-6-13-3-2-4
    -14(10-13)20(23)24/h2-5,7
    ,9-10H,11H2,1H3,(H,21,22)
    (H,23,24);
    WONLGTPKYNWPCG-UHFFFAOYSA-N    		 Cc1ccc2c(c1)c(c(o2)C#Cc3cccc(c3)C(=O)O)C
    C(=O)O; Cc1ccc2oc(C#Cc3cccc(c3)C(O)=O)c(
    CC(O)=O)c2c1; c1(cc(ccc1)C(O)=O)C#Cc2oc3
    c(c2CC(O)=O)cc(C)cc3    		 3-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}benzoic acid
    41958
    XFV
    ZINC000001674494    		 6 C3 H6 O2 S InChI=1S/C3H6O2S/c4-6(5)2
    -1-3-6/h1-3H2;
    FCFMKFHUNDYKEG-UHFFFAOYSA-N    		 O=S1(CCC1)=O; C1CS(=O)(=O)C1; O=[S]1(=O)
    CCC1    		 1lambda~6~-thietane-1,1-dione
    41959
    XFW
    ZINC000098209608    		 0 C5 H13 N3 O2 InChI=1S/C5H13N3O2/c6-3(5
    (9)10)1-2-4(7)8/h3-4H,1-2
    ,6-8H2,(H,9,10)/t3-/m0/s1;
    JBMDZSNFTLLGKG-VKHMYHEASA-N    		 O=C(O)C(N)CCC(N)N; NC(N)CC[CH](N)C(O)=O;
    C(CC(N)N)C(C(=O)O)N; C(CC(N)N)[C@@H](C(
    =O)O)N; NC(N)CC[C@H](N)C(O)=O    		 (2S)-2,5,5-tris(azanyl)pentanoic acid
    41960
    XFZ    		 3 C10 H14 N8 InChI=1S/C10H14N8/c11-9(1
    2)17-15-5-7-2-1-3-8(4-7)6
    -16-18-10(13)14/h1-6H,(H4
    ,11,12,17)(H4,13,14,18)/b
    15-5+,16-6+;
    XMHHBYPIBVIERY-IAGONARPSA-N    		 NC(N)=NN=Cc1cccc(C=NN=C(N)N)c1; c1cc(cc(
    c1)C=NN=C(N)N)C=NN=C(N)N; c1cc(cc(c1)/C=
    N/N=C(N)N)/C=N/N=C(N)N; NC(N)=N\N=C\c1cc
    cc(/C=N/N=C(N)N)c1    		 Bis-1,3-phenyl guanylhydrazon;
    2-[(E)-[3-[(E)-[bis(azanyl)methylidenehydrazinylidene]methyl]phenyl]methylideneamino]guanidine
    41961
    XG0
    ZINC000000897240    		 1 C22 H24 Cl N3 O InChI=1S/C22H24ClN3O/c1-2
    5-13-4-5-18(12-14-25)26-2
    2(27)20-7-3-2-6-19(20)21(
    24-26)15-16-8-10-17(23)11
    -9-16/h2-3,6-11,18H,4-5,1
    2-15H2,1H3/t18-/m0/s1;
    MBUVEWMHONZEQD-SFHVURJKSA-N    		 CN1CCCC(CC1)N2C(=O)c3ccccc3C(=N2)Cc4ccc(
    cc4)Cl; CN1CCC[CH](CC1)N2N=C(Cc3ccc(Cl)c
    c3)c4ccccc4C2=O; Clc1ccc(cc1)CC1=NN(C(=O
    )c2ccccc21)C1CCCN(C)CC1; CN1CCC[C@@H](CC
    1)N2C(=O)c3ccccc3C(=N2)Cc4ccc(cc4)Cl; CN
    1CCC[C@@H](CC1)N2N=C(Cc3ccc(Cl)cc3)c4ccc
    cc4C2=O    		 4-[(4-chlorophenyl)methyl]-2-[(4S)-1-methylazepan-4-yl]phthalazin-1(2H)-one
    41962
    XG1
    ZINC000115621707    		 4 C14 H16 N4 InChI=1S/C14H16N4/c1-2-3-
    8-18-9-11-10-6-4-5-7-12(1
    0)16-14(15)13(11)17-18/h4
    -7,9H,2-3,8H2,1H3,(H2,15,
    16);
    BRUVQRFMAMBUDN-UHFFFAOYSA-N    		 n2c3c(c1cn(nc1c2N)CCCC)cccc3; CCCCn1cc2c
    3ccccc3nc(c2n1)N; CCCCn1cc2c3ccccc3nc(N)
    c2n1    		 2-butyl-2H-pyrazolo[3,4-c]quinolin-4-amine
    41963
    XG3    		 10 C14 H9 Cl2 F3 N2 O2 InChI=1S/C14H9Cl2F3N2O2/c
    15-8-2-4-12(22)11(6-8)21-
    13(23)20-10-5-7(14(17,18)
    19)1-3-9(10)16/h1-6,22H,(
    H2,20,21,23);
    OUDXRNQPVSMGDW-UHFFFAOYSA-N    		 c1cc(c(cc1C(F)(F)F)NC(=O)Nc2cc(ccc2O)Cl)
    Cl; Oc1ccc(Cl)cc1NC(=O)Nc2cc(ccc2Cl)C(F)
    (F)F; Clc1ccc(cc1NC(=O)Nc1cc(Cl)ccc1O)C(
    F)(F)F    		 N-(5-chloro-2-hydroxyphenyl)-N'-[2-chloro-5-(trifluoromethyl)phenyl]urea
    41964
    XG4
    ZINC000032016794    		 126 C10 H17 N6 O12 P3 InChI=1S/C10H17N6O12P3/c1
    1-10-13-8-7(9(18)14-10)12
    -3-16(8)6-1-4(17)5(27-6)2
    -26-29(19,20)15-30(21,22)
    28-31(23,24)25/h3-6,17H,1
    -2H2,(H2,23,24,25)(H3,11,
    13,14,18)(H3,15,19,20,21,
    22)/t4-,5+,6+/m0/s1;
    DWGAAFQEGIMTIA-KVQBGUIXSA-N    		 O=P(O)(O)OP(=O)(O)NP(=O)(O)OCC3OC(n2cnc1
    c2N=C(N)NC1=O)CC3O; c1nc2c(n1C3CC(C(O3)C
    OP(=O)(NP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O
    )N; c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO[P
    @@](=O)(N[P@@](=O)(O)OP(=O)(O)O)O)O)N=C(
    NC2=O)N; NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@
    H](O)[C@@H](CO[P](O)(=O)N[P](O)(=O)O[P](
    O)(O)=O)O3; NC1=Nc2n(cnc2C(=O)N1)[CH]3C[
    CH](O)[CH](CO[P](O)(=O)N[P](O)(=O)O[P](O
    )(O)=O)O3    		 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]guanosine
    41965
    XG5    		 2 C20 H26 N8 O6 InChI=1S/C20H26N8O6/c21-2
    6-25-12-1-2-15(16(7-12)28
    (33)34)23-5-3-13-8-22-9-1
    4(24-13)4-6-27-10-18(30)2
    0(32)19(31)17(27)11-29/h1
    -2,7-9,17-20,23,29-32H,3-
    6,10-11H2/t17-,18+,19-,20
    -/m1/s1;
    VRDSVTXDIGQKQB-IYWMVGAKSA-N    		 c1cc(c(cc1N=[N+]=[N-])[N+](=O)[O-])NCCc2
    cncc(n2)CCN3CC(C(C(C3CO)O)O)O; c1cc(c(cc
    1N=[N+]=[N-])[N+](=O)[O-])NCCc2cncc(n2)C
    CN3C[C@@H]([C@H]([C@@H]([C@H]3CO)O)O)O;
    OC[CH]1[CH](O)[CH](O)[CH](O)CN1CCc2cncc(
    CCNc3ccc(cc3[N+]([O-])=O)N=[N+]=[N-])n2;
    [O-][N+](=O)c1cc(\N=[N+]=[N-])ccc1NCCc1
    cncc(CCN2CC(O)C(O)C(O)C2CO)n1; OC[C@@H]1
    [C@@H](O)[C@H](O)[C@@H](O)CN1CCc2cncc(CC
    Nc3ccc(cc3[N+]([O-])=O)N=[N+]=[N-])n2    		 (2R,3R,4R,5S)-1-(2-{6-[2-(4-azido-2-nitroanilino)ethyl]pyrazin-2-yl}ethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
    41966
    XG7    		 2 C18 H18 N4 O2 InChI=1S/C18H18N4O2/c1-12
    -16(20-17(23)13-7-6-8-14(
    19)11-13)18(24)22(21(12)2
    )15-9-4-3-5-10-15/h3-11H,
    19H2,1-2H3,(H,20,23);
    LWAAUSFQUGYCJE-UHFFFAOYSA-N    		 CN1N(C(=O)C(=C1C)NC(=O)c2cccc(N)c2)c3ccc
    cc3; CC1=C(C(=O)N(N1C)c2ccccc2)NC(=O)c3c
    ccc(c3)N    		 3-azanyl-N-(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)benzamide;
    3-amino-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)benzamide
    41967
    XG8    		 1 C13 H14 N2 O3 S3 InChI=1S/C13H14N2O3S3/c14
    -11(8-19)13(16)15-21(17,1
    8)10-4-1-3-9(7-10)12-5-2-
    6-20-12/h1-7,11,19H,8,14H
    2,(H,15,16)/t11-/m0/s1;
    SSWPXZNBBMHIKF-NSHDSACASA-N    		 N[CH](CS)C(=O)N[S](=O)(=O)c1cccc(c1)c2sc
    cc2; c1cc(cc(c1)S(=O)(=O)NC(=O)[C@H](CS)
    N)c2cccs2; SCC(N)C(=O)NS(=O)(=O)c1cccc(c
    1)c1cccs1; c1cc(cc(c1)S(=O)(=O)NC(=O)C(C
    S)N)c2cccs2; N[C@@H](CS)C(=O)N[S](=O)(=O
    )c1cccc(c1)c2sccc2    		 N-[(3M)-3-(thiophen-2-yl)benzene-1-sulfonyl]-L-cysteinamide
    41968
    XGA
    ZINC000058639169    		 0 C14 H16 N5 O7 P InChI=1S/C14H16N5O7P/c15-
    14-17-7-2-9-8(1-6(7)13(21
    )18-14)16-5-19(9)12-3-10(
    20)11(26-12)4-25-27(22,23
    )24/h1-2,5,10-12,20H,3-4H
    2,(H2,22,23,24)(H3,15,17,
    18,21)/t10-,11+,12+/m0/s1;
    WZVWDCOJGSHXAJ-QJPTWQEYSA-N    		 c1c2c(cc3c1ncn3C4CC(C(O4)COP(=O)(O)O)O)N
    =C(NC2=O)N; c1c2c(cc3c1ncn3[C@H]4C[C@@H]
    ([C@H](O4)COP(=O)(O)O)O)N=C(NC2=O)N; NC1
    =Nc2cc3n(cnc3cc2C(=O)N1)[C@H]4C[C@H](O)[
    C@@H](CO[P](O)(O)=O)O4; O=C2c3cc1ncn(c1c
    c3N=C(N)N2)C4OC(C(O)C4)COP(=O)(O)O; NC1=
    Nc2cc3n(cnc3cc2C(=O)N1)[CH]4C[CH](O)[CH]
    (CO[P](O)(O)=O)O4    		 6-AMINO-3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-3,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE
    41969
    XGC    		 1 C15 H17 N3 O4 S2 InChI=1S/C15H17N3O4S2/c1-
    22-14-6-5-11(8-17-14)10-3
    -2-4-12(7-10)24(20,21)18-
    15(19)13(16)9-23/h2-8,13,
    23H,9,16H2,1H3,(H,18,19)/
    t13-/m0/s1;
    LQDUHWTWGXAMOC-ZDUSSCGKSA-N    		 COc1ccc(cn1)c2cccc(c2)S(=O)(=O)NC(=O)C(C
    S)N; COc1ccc(cn1)c1cccc(c1)S(=O)(=O)NC(=
    O)C(N)CS; COc1ccc(cn1)c2cccc(c2)S(=O)(=O
    )NC(=O)[C@H](CS)N; COc1ccc(cn1)c2cccc(c2
    )[S](=O)(=O)NC(=O)[CH](N)CS; COc1ccc(cn1
    )c2cccc(c2)[S](=O)(=O)NC(=O)[C@@H](N)CS    		 N-[(3M)-3-(6-methoxypyridin-3-yl)benzene-1-sulfonyl]-L-cysteinamide
    41970
    XGD
    CHEMBL5091326    		 1 C33 H32 N6 O5 S InChI=1S/C33H32N6O5S/c1-3
    8(2)33(41)26-10-7-9-24(21
    -26)25-14-15-30(44-3)31(2
    2-25)45(42,43)37-27-11-6-
    8-23(20-27)16-17-34-32(40
    )28-12-4-5-13-29(28)39-35
    -18-19-36-39/h4-15,18-22,
    37H,16-17H2,1-3H3,(H,34,4
    0);
    AMTAVIZAVFJXIJ-UHFFFAOYSA-N    		 CN(C)C(=O)c1cccc(c1)c2ccc(c(c2)S(=O)(=O)
    Nc3cccc(c3)CCNC(=O)c4ccccc4n5nccn5)OC; N
    (C(=O)c1ccccc1n2nccn2)CCc5cc(NS(c4cc(c3c
    c(C(=O)N(C)C)ccc3)ccc4OC)(=O)=O)ccc5; CO
    c1ccc(cc1[S](=O)(=O)Nc2cccc(CCNC(=O)c3cc
    ccc3n4nccn4)c2)c5cccc(c5)C(=O)N(C)C    		 4'-methoxy-N,N-dimethyl-3'-{[3-(2-{[2-(2H-1,2,3-triazol-2-yl)benzene-1-carbonyl]amino}ethyl)phenyl]sulfamoyl}[1,1'-biphenyl]-3-carboxamide
    41971
    XGE
    CHEMBL447597
    ZINC000000967595    		 3 C10 H18 O InChI=1S/C10H18O/c1-8-4-6
    -9(7-5-8)10(2,3)11/h4,9,1
    1H,5-7H2,1-3H3/t9-/m1/s1;
    WUOACPNHFRMFPN-SECBINFHSA-N    		 CC1=CC[C@H](CC1)C(C)(C)O; CC1=CCC(CC1)C(
    C)(C)O; CC1=CC[CH](CC1)C(C)(C)O; CC1=CCC
    (CC1)C(O)(C)C    		 alpha-TERPINEOL;
    2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-ol
    41972
    XGG    		 2 C21 H20 N2 O3 S InChI=1S/C21H20N2O3S/c1-2
    -21(9-10-21)13-26-18-8-7-
    14(11-22-18)17-12-27-19(2
    3-17)15-5-3-4-6-16(15)20(
    24)25/h3-8,11-12H,2,9-10,
    13H2,1H3,(H,24,25);
    NMOXDKZFTLXESP-UHFFFAOYSA-N    		 CCC1(CC1)COc1ccc(cn1)c1csc(n1)c1ccccc1C(
    =O)O; CCC1(CC1)COc2ccc(cn2)c3csc(n3)c4cc
    ccc4C(O)=O; CCC1(CC1)COc2ccc(cn2)c3csc(n
    3)c4ccccc4C(=O)O    		 (2P)-2-[(4P)-4-{6-[(1-ethylcyclopropyl)methoxy]pyridin-3-yl}-1,3-thiazol-2-yl]benzoic acid
    41973
    XGH
    CHEMBL4214210    		 4 C23 H23 F7 N2 O5 S2 InChI=1S/C23H23F7N2O5S2/c
    1-20(2,34)12-31-19(33)10-
    15-11-32(39(36,37)16-6-4-
    14(24)5-7-16)17-8-3-13(9-
    18(17)38-15)21(35,22(25,2
    6)27)23(28,29)30/h3-9,15,
    34-35H,10-12H2,1-2H3,(H,3
    1,33)/t15-/m0/s1;
    XUCORPNQMQOUMD-HNNXBMFYSA-N    		 CC(C)(CNC(=O)C[C@H]1CN(c2ccc(cc2S1)C(C(F
    )(F)F)(C(F)(F)F)O)S(=O)(=O)c3ccc(cc3)F)O
    ; CC(C)(O)CNC(=O)C[CH]1CN(c2ccc(cc2S1)C(
    O)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c3ccc(F)
    cc3; FC(F)(F)C(c1ccc2c(c1)SC(CN2S(=O)(=O
    )c3ccc(cc3)F)CC(NCC(C)(C)O)=O)(O)C(F)(F)
    F; CC(C)(CNC(=O)CC1CN(c2ccc(cc2S1)C(C(F)
    (F)F)(C(F)(F)F)O)S(=O)(=O)c3ccc(cc3)F)O;
    CC(C)(O)CNC(=O)C[C@H]1CN(c2ccc(cc2S1)C(
    O)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c3ccc(F)
    cc3    		 2-[(2S)-4-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]-N-(2-hydroxy-2-methylpropyl)acetamide
    41974
    XGJ    		 6 C2 H8 N4 InChI=1S/C2H8N4/c3-2-4-1-
    5-6-2/h2,4-6H,1,3H2/t2-/m
    1/s1;
    OKGXDOJTXCDXPH-UWTATZPHSA-N    		 NC1NNCN1; N[CH]1NCNN1; C1N[C@H](NN1)N; C
    1NC(NN1)N; N[C@H]1NCNN1    		 (3S)-1,2,4-triazolidin-3-amine
    41975
    XGK    		 1 C15 H12 O3 InChI=1S/C15H12O3/c16-14-
    9-5-12(6-10-14)2-1-11-3-7
    -13(8-4-11)15(17)18/h1-10
    ,16H,(H,17,18);
    OCQXHCJFSAZJGC-UHFFFAOYSA-N    		 c1cc(ccc1C=Cc2ccc(cc2)O)C(=O)O; c1cc(ccc
    1/C=C/c2ccc(cc2)O)C(=O)O; OC(=O)c1ccc(/C
    =C/c2ccc(O)cc2)cc1; OC(=O)c1ccc(C=Cc2ccc
    (O)cc2)cc1    		 (E)-4-(4-hydroxystyryl)benzoic acid;
    4-[(E)-2-(4-hydroxyphenyl)ethenyl]benzoic acid
    41976
    XGL
    ZINC000058638777    		 0 C12 H16 N5 O6 P InChI=1S/C12H16N5O6P/c13-
    12-15-10-9(11(19)16-12)14
    -5-17(10)7-2-1-6(8(18)3-7
    )4-23-24(20,21)22/h1-2,5-
    8,18H,3-4H2,(H2,20,21,22)
    (H3,13,15,16,19)/t6-,7-,8
    +/m0/s1;
    FOPKVDVUUHAUSX-BIIVOSGPSA-N    		 c1nc2c(n1[C@@H]3C[C@H]([C@@H](C=C3)COP(=
    O)(O)O)O)N=C(NC2=O)N; NC1=Nc2n(cnc2C(=O)
    N1)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)C=C3;
    c1nc2c(n1C3CC(C(C=C3)COP(=O)(O)O)O)N=C(
    NC2=O)N; NC1=Nc2n(cnc2C(=O)N1)[C@@H]3C[C
    @@H](O)[C@H](CO[P](O)(O)=O)C=C3; O=P(O)(
    O)OCC3C=CC(n1c2N=C(NC(=O)c2nc1)N)CC3O    		 [(1S,4R,6R)-6-HYDROXY-4-(GUANIN-9-YL)CYCLOHEX-2-EN-1-YL]METHYL DIHYDROGEN PHOSPHATE
    41977
    XGM
    CHEMBL4303316
    ZINC000005298729    		 2 C3 H7 N O2 InChI=1S/C3H7NO2/c1-2-3(5
    )4-6/h6H,2H2,1H3,(H,4,5);
    RSIPQHOWTCNEBI-UHFFFAOYSA-N    		 CCC(=O)NO N-hydroxypropanamide
    41978
    XGN    		 3 C29 H34 F N3 O5 InChI=1S/C29H34FN3O5/c1-1
    8-12-21(30)13-19(2)28(18)
    38-25-7-6-20(29(3,4)36)14
    -22(25)23-17-32(5)26(34)1
    5-24(23)31-16-27(35)33-8-
    10-37-11-9-33/h6-7,12-15,
    17,31,36H,8-11,16H2,1-5H3;
    LOOFPBVYOVHBCL-UHFFFAOYSA-N    		 Cc1cc(cc(c1Oc2ccc(cc2C3=CN(C(=O)C=C3NCC(
    =O)N4CCOCC4)C)C(C)(C)O)C)F; CN1C=C(C(=CC
    1=O)NCC(=O)N2CCOCC2)c3cc(ccc3Oc4c(C)cc(F
    )cc4C)C(C)(C)O    		 5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-4-[(2-morpholin-4-yl-2-oxidanylidene-ethyl)amino]pyridin-2-one
    41979
    XGP
    CHEMBL67622
    ZINC000003953999    		 5 C6 H13 O9 P InChI=1S/C6H13O9P/c7-1-2-
    3(8)4(9)5(10)6(14-2)15-16
    (11,12)13/h2-10H,1H2,(H2,
    11,12,13)/t2-,3-,4+,5-,6+
    /m1/s1;
    HXXFSFRBOHSIMQ-DVKNGEFBSA-N    		 OC[CH]1O[CH](O[P](O)(O)=O)[CH](O)[CH](O)
    [CH]1O; O=P(O)(OC1OC(C(O)C(O)C1O)CO)O; C
    ([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OP(
    =O)(O)O)O)O)O)O; C(C1C(C(C(C(O1)OP(=O)(O
    )O)O)O)O)O; OC[C@H]1O[C@@H](O[P](O)(O)=O
    )[C@H](O)[C@@H](O)[C@@H]1O    		 1-O-phosphono-beta-D-glucopyranose;
    1-O-phosphono-beta-D-glucose;
    1-O-phosphono-D-glucose;
    1-O-phosphono-glucose
    41980
    XGQ    		 1 C15 H12 O3 InChI=1S/C15H12O3/c16-14-
    9-5-12(6-10-14)2-1-11-3-7
    -13(8-4-11)15(17)18/h1-10
    ,16H,(H,17,18);
    OCQXHCJFSAZJGC-UHFFFAOYSA-N    		 c1cc(ccc1C=Cc2ccc(cc2)O)C(=O)O; OC(=O)c1
    ccc(\C=C/c2ccc(O)cc2)cc1; c1cc(ccc1/C=C\
    c2ccc(cc2)O)C(=O)O; OC(=O)c1ccc(C=Cc2ccc
    (O)cc2)cc1    		 (Z)-4-(4-hydroxystyryl)benzoic acid;
    4-[(Z)-2-(4-hydroxyphenyl)ethenyl]benzoic acid
    41981
    XGR
    ZINC000058638778    		 0 C12 H16 N5 O6 P InChI=1S/C12H16N5O6P/c13-
    12-15-10-9(11(19)16-12)14
    -5-17(10)7-2-1-6(8(18)3-7
    )4-23-24(20,21)22/h1-2,5-
    8,18H,3-4H2,(H2,20,21,22)
    (H3,13,15,16,19)/t6-,7-,8
    +/m1/s1;
    FOPKVDVUUHAUSX-PRJMDXOYSA-N    		 NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](C
    O[P](O)(O)=O)C=C3; c1nc2c(n1C3CC(C(C=C3)
    COP(=O)(O)O)O)N=C(NC2=O)N; c1nc2c(n1[C@H
    ]3C[C@@H]([C@H](C=C3)COP(=O)(O)O)O)N=C(N
    C2=O)N; NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H
    ](O)[C@@H](CO[P](O)(O)=O)C=C3    		 [(1R,4S,6S)-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-6-hydroxycyclohex-2-en-1-yl]methyl dihydrogen phosphate
    41982
    XGS
    ZINC000032628061    		 8 C2 H5 N O2 S InChI=1S/C2H5NO2S/c4-6(5)
    2-1-3-6/h3H,1-2H2;
    GNPXXOFTVXIOLF-UHFFFAOYSA-N    		 O=[S]1(=O)CCN1; O=S1(NCC1)=O; C1CS(=O)(=
    O)N1    		 1lambda~6~,2-thiazetidine-1,1-dione
    41983
    XGT    		 2 C17 H13 N O2 S InChI=1S/C17H13NO2S/c1-11
    -6-8-12(9-7-11)16-18-15(1
    0-21-16)13-4-2-3-5-14(13)
    17(19)20/h2-10H,1H3,(H,19
    ,20);
    PFTDCOAFFPGHPH-UHFFFAOYSA-N    		 O=C(O)c1ccccc1c1csc(n1)c1ccc(C)cc1; Cc1c
    cc(cc1)c2scc(n2)c3ccccc3C(O)=O; Cc1ccc(c
    c1)c2nc(cs2)c3ccccc3C(=O)O    		 (2M)-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]benzoic acid
    41984
    XGU
    ZINC000058638779    		 0 C11 H16 N5 O7 P InChI=1S/C11H16N5O7P/c12-
    11-14-9-8(10(18)15-11)13-
    4-16(9)7-2-1-5(17)6(23-7)
    3-22-24(19,20)21/h4-7,17H
    ,1-3H2,(H2,19,20,21)(H3,1
    2,14,15,18)/t5-,6+,7+/m0/
    s1;
    AHHGXXBXJPSOJX-RRKCRQDMSA-N    		 O=C2NC(=Nc1n(cnc12)C3OC(C(O)CC3)COP(=O)(
    O)O)N; c1nc2c(n1[C@H]3CC[C@@H]([C@H](O3)
    COP(=O)(O)O)O)N=C(NC2=O)N; NC1=Nc2n(cnc2
    C(=O)N1)[CH]3CC[CH](O)[CH](CO[P](O)(O)=O
    )O3; c1nc2c(n1C3CCC(C(O3)COP(=O)(O)O)O)N
    =C(NC2=O)N; NC1=Nc2n(cnc2C(=O)N1)[C@H]3C
    C[C@H](O)[C@@H](CO[P](O)(O)=O)O3    		 2-AMINO-9-(2,3-DIDEOXY-6-O-PHOSPHONO-BETA-D-ERYTHRO-HEXOPYRANOSYL)-1,9-DIHYDRO-6H-PURIN-6-ONE;
    2',3'-DI-DEOXY-BETA-D-GLUCOPYRANOSYL GUANINE
    41985
    XGV
    CHEMBL5170155
    ZINC000001621830    		 2 C4 H5 N3 InChI=1S/C4H5N3/c5-4-2-1-
    3-6-7-4/h1-3H,(H2,5,7);
    LETVJWLLIMJADE-UHFFFAOYSA-N    		 c1cc(nnc1)N; Nc1cccnn1; Nc1nnccc1 pyridazin-3-amine
    41986
    XGY    		 1 C4 H11 N3 InChI=1S/C4H11N3/c1-7-2-4
    (5)6-3-7/h4,6H,2-3,5H2,1H
    3/t4-/m0/s1;
    VFALPSXHULBHMC-BYPYZUCNSA-N    		 CN1C[C@H](NC1)N; CN1CC(NC1)N; CN1CN[C@H]
    (N)C1; CN1CN[CH](N)C1    		 (4S)-1-methylimidazolidin-4-amine
    41987
    XGZ
    CHEMBL5268760
    ZINC000100066342    		 2 C17 H30 N2 O12 S InChI=1S/C17H30N2O12S/c1-
    4(21)18-5(3-32)16(29)19-7
    -9(23)8(22)6(2-20)30-17(7
    )31-15-13(27)11(25)10(24)
    12(26)14(15)28/h5-15,17,2
    0,22-28,32H,2-3H2,1H3,(H,
    18,21)(H,19,29)/t5-,6+,7+
    ,8+,9+,10-,11-,12+,13+,14
    +,15-,17+/m0/s1;
    MQBCDKMPXVYCGO-FQBKTPCVSA-N    		 CC(=O)N[C@@H](CS)C(=O)N[C@@H]1[C@@H](O)[
    C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]2[C@H](O
    )[C@H](O)[C@@H](O)[C@H](O)[C@H]2O; CC(=O
    )NC(CS)C(=O)NC1C(C(C(OC1OC2C(C(C(C(C2O)O
    )O)O)O)CO)O)O; CC(=O)NC(CS)C(=O)NC1C(O)C
    (O)C(CO)OC1OC1C(O)C(O)C(O)C(O)C1O; CC(=O
    )N[CH](CS)C(=O)N[CH]1[CH](O)[CH](O)[CH](
    CO)O[CH]1O[CH]2[CH](O)[CH](O)[CH](O)[CH]
    (O)[CH]2O; CC(=O)N[C@@H](CS)C(=O)N[C@@H]
    1[C@H]([C@@H]([C@H](O[C@@H]1OC2[C@@H]([C
    @H](C([C@H]([C@H]2O)O)O)O)O)CO)O)O    		 Mycothiol;
    (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-[(N-acetyl-L-cysteinyl)amino]-2-deoxy-alpha-D-glucopyranoside
    41988
    XH1
    ZINC000001652952    		 1 C4 H10 N2 O InChI=1S/C4H10N2O/c1-3(2)
    6-4(5)7/h3H,1-2H3,(H3,5,6
    ,7);
    LZMATGARSSLFMQ-UHFFFAOYSA-N    		 CC(C)NC(N)=O; CC(C)NC(=O)N N-propan-2-ylurea
    41989
    XH2
    CHEMBL3233397
    ZINC000098209609    		 1 C9 H14 O6 InChI=1S/C9H14O6/c10-2-1-
    5-3-9(15,8(13)14)4-6(11)7
    (5)12/h3,6-7,10-12,15H,1-
    2,4H2,(H,13,14)/t6-,7-,9+
    /m1/s1;
    HVNZLWXJZRWNGG-BHNWBGBOSA-N    		 C1C(C(C(=CC1(C(=O)O)O)CCO)O)O; OCCC1=C[C
    @](O)(C[C@@H](O)[C@@H]1O)C(O)=O; C1[C@H]
    ([C@@H](C(=C[C@]1(C(=O)O)O)CCO)O)O; O=C(
    O)C1(O)C=C(CCO)C(O)C(O)C1; OCCC1=C[C](O)
    (C[CH](O)[CH]1O)C(O)=O    		 (1R,4R,5R)-1,4,5-trihydroxy-3-(2-hydroxy)ethylcyclohex-2-ene-1-carboxylic acid
    41990
    XH4    		 3 C4 H10 N2 O InChI=1S/C4H10N2O/c7-3-4-
    1-2-5-6-4/h4-7H,1-3H2/t4-
    /m1/s1;
    FBDFRVVUQCCDAI-SCSAIBSYSA-N    		 OCC1NNCC1; C1CNNC1CO; OC[CH]1CCNN1; C1CN
    N[C@@H]1CO; OC[C@@H]1CCNN1    		 [(3R)-pyrazolidin-3-yl]methanol
    41991
    XH5
    ZINC000006481415    		 2 C5 H8 N2 O2 InChI=1S/C5H8N2O2/c1-3-2-
    6-5(9)7-4(3)8/h3H,2H2,1H3
    ,(H2,6,7,8,9)/t3-/m0/s1;
    NBAKTGXDIBVZOO-VKHMYHEASA-N    		 C[C@H]1CNC(=O)NC1=O; O=C1NC(=O)C(C)CN1;
    CC1CNC(=O)NC1=O; C[CH]1CNC(=O)NC1=O    		 (5S)-5-methyl-1,3-diazinane-2,4-dione
    41992
    XH7
    ZINC000034099551    		 3 C5 H8 O2 S InChI=1S/C5H8O2S/c6-5(7)4
    -1-2-8-3-4/h4H,1-3H2,(H,6
    ,7)/t4-/m0/s1;
    BSNQHVPRAPQLSW-BYPYZUCNSA-N    		 C1CSC[C@H]1C(=O)O; O=C(O)C1CSCC1; C1CSCC
    1C(=O)O; OC(=O)[CH]1CCSC1; OC(=O)[C@H]1C
    CSC1    		 (3R)-thiolane-3-carboxylic acid
    41993
    XH8
    CHEMBL4071836
    ZINC000584905751    		 7 C18 H20 N4 InChI=1S/C18H20N4/c19-18-
    8-7-16-6-5-15(11-17(16)22
    -18)13-21-10-2-4-14-3-1-9
    -20-12-14/h1,3,5-9,11-12,
    21H,2,4,10,13H2,(H2,19,22
    );
    SYLCHGGIDVOGEK-UHFFFAOYSA-N    		 Nc1ccc2ccc(CNCCCc3cccnc3)cc2n1; c1cc(cnc
    1)CCCNCc2ccc3ccc(nc3c2)N    		 7-(((3-(PYRIDIN-3-YL)PROPYL)AMINO)METHYL)QUINOLIN-2-
    41994
    XH9    		 2 C19 H19 Cl N4 O InChI=1S/C19H19ClN4O/c20-
    18-10-17(12-22-13-18)19(2
    5)24-7-3-6-23(8-9-24)14-1
    6-5-2-1-4-15(16)11-21/h1-
    2,4-5,10,12-13H,3,6-9,14H
    2;
    VIHXPVLCTFBBEL-UHFFFAOYSA-N    		 c1ccc(c(c1)CN2CCCN(CC2)C(=O)c3cc(cnc3)Cl
    )C#N; Clc1cncc(c1)C(=O)N2CCCN(CC2)Cc3ccc
    cc3C#N    		 2-[[4-(5-chloranylpyridin-3-yl)carbonyl-1,4-diazepan-1-yl]methyl]benzenecarbonitrile
    41995
    XHA    		 3 C18 H25 F3 N2 O4 InChI=1S/C18H25F3N2O4/c1-
    22-15(25)9-13-16(26)17(27
    )14(10-24)23(13)7-3-5-11-
    4-2-6-12(8-11)18(19,20)21
    /h2,4,6,8,13-14,16-17,24,
    26-27H,3,5,7,9-10H2,1H3,(
    H,22,25)/t13-,14-,16+,17-
    /m1/s1;
    CCWQIKVWFWMBMG-TXCZRRACSA-N    		 CNC(=O)C[C@@H]1[C@H](O)[C@H](O)[C@@H](CO
    )N1CCCc2cccc(c2)C(F)(F)F; CNC(=O)CC1C(C(
    C(N1CCCc2cccc(c2)C(F)(F)F)CO)O)O; CNC(=O
    )C[C@@H]1[C@@H]([C@@H]([C@H](N1CCCc2cccc
    (c2)C(F)(F)F)CO)O)O; CNC(=O)C[CH]1[CH](O
    )[CH](O)[CH](CO)N1CCCc2cccc(c2)C(F)(F)F    		 2-[(2~{R},3~{S},4~{R},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)-1-[3-[3-(trifluoromethyl)phenyl]propyl]pyrrolidin-2-yl]-~{N}-methyl-ethanamide
    41996
    XHB
    ZINC000004290144    		 2 C7 H3 F3 O InChI=1S/C7H3F3O/c8-4-1-6
    (9)5(3-11)7(10)2-4/h1-3H;
    KPJIEPBITZLHPQ-UHFFFAOYSA-N    		 Fc1cc(F)c(C=O)c(F)c1; O=Cc1c(F)cc(F)cc1F
    ; c1c(cc(c(c1F)C=O)F)F    		 2,4,6-trifluorobenzaldehyde
    41997
    XHD
    CHEMBL2333142
    ZINC000001504306    		 6 C3 H4 N2 O InChI=1S/C3H4N2O/c4-2-1-3
    (5)6/h1H2,(H2,5,6);
    DGJMPUGMZIKDRO-UHFFFAOYSA-N    		 C(C#N)C(=O)N; N#CCC(N)=O; NC(=O)CC#N 2-cyanoacetamide
    41998
    XHE    		 3 C28 H32 F N3 O4 InChI=1S/C28H32FN3O4/c1-1
    6-10-19(29)11-17(2)27(16)
    36-24-9-6-18(28(3,4)35)12
    -21(24)22-15-32(5)26(34)1
    3-23(22)30-14-25(33)31-20
    -7-8-20/h6,9-13,15,20,30,
    35H,7-8,14H2,1-5H3,(H,31,
    33);
    MPIHILGEFGFWAJ-UHFFFAOYSA-N    		 Cc1cc(cc(c1Oc2ccc(cc2C3=CN(C(=O)C=C3NCC(
    =O)NC4CC4)C)C(C)(C)O)C)F; CN1C=C(C(=CC1=
    O)NCC(=O)NC2CC2)c3cc(ccc3Oc4c(C)cc(F)cc4
    C)C(C)(C)O    		 ~{N}-cyclopropyl-2-[[5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-2-oxidanylidene-pyridin-4-yl]amino]ethanamide
    41999
    XHF    		 2 C13 H12 Br2 N2 O InChI=1S/C13H12Br2N2O/c1-
    7-10(8(2)17-16-7)4-3-9-5-
    11(14)13(18)12(15)6-9/h3-
    6,18H,1-2H3,(H,16,17)/b4-
    3+;
    XZGHAJHJHNISEB-ONEGZZNKSA-N    		 Cc1c(c(n[nH]1)C)/C=C/c2cc(c(c(c2)Br)O)Br
    ; Cc1[nH]nc(C)c1\C=C\c2cc(Br)c(O)c(Br)c2
    ; Cc1n[NH]c(C)c1/C=C/c1cc(Br)c(O)c(Br)c1
    ; Cc1[nH]nc(C)c1C=Cc2cc(Br)c(O)c(Br)c2;
    Cc1c(c(n[nH]1)C)C=Cc2cc(c(c(c2)Br)O)Br    		 2,6-dibromo-4-[(E)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethenyl]phenol
    42000
    XHG    		 2 C5 H11 N O InChI=1S/C5H11NO/c6-4-5-2
    -1-3-7-5/h5H,1-4,6H2;
    YNOGYQAEJGADFJ-UHFFFAOYSA-N    		 NC[CH]1CCCO1; NCC1OCCC1; NC[C@H]1CCCO1;
    C1CC(OC1)CN; C1C[C@@H](OC1)CN    		 1-[(2R)-oxolan-2-yl]methanamine
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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