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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
    15001
    AW6
    CHEMBL5287487    		 1 C20 H12 Cl N O6 S InChI=1S/C20H12ClNO6S/c21
    -10-5-7-11(8-6-10)29(27,2
    8)22-15-9-14-16(20(26)19(
    15)25)18(24)13-4-2-1-3-12
    (13)17(14)23/h1-9,22,25-2
    6H;
    MWTMFTAKBRZAHX-UHFFFAOYSA-N    		 Oc1c(O)c2C(=O)c3ccccc3C(=O)c2cc1N[S](=O)
    (=O)c4ccc(Cl)cc4; c1ccc2c(c1)C(=O)c3cc(c
    (c(c3C2=O)O)O)NS(=O)(=O)c4ccc(cc4)Cl; N(
    S(=O)(=O)c1ccc(cc1)Cl)c4cc3C(c2ccccc2C(c
    3c(c4O)O)=O)=O    		 4-chloro-N-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)benzene-1-sulfonamide
    15002
    AW7
    ZINC000000170266    		 5 C13 H10 N4 O InChI=1S/C13H10N4O/c1-7-1
    4-13(15-8-1)18-11-4-2-10(
    3-5-11)12-6-9-16-17-12/h1
    -9H,(H,16,17);
    DUEUESIXAVJTRZ-UHFFFAOYSA-N    		 [nH]1ccc(n1)c2ccc(Oc3ncccn3)cc2; c1cnc(n
    c1)Oc2ccc(cc2)c3cc[nH]n3    		 2-[4-(1~{H}-pyrazol-3-yl)phenoxy]pyrimidine
    15003
    AW8    		 1 C20 H15 Cl F N3 O3 InChI=1S/C20H15ClFN3O3/c1
    -10-23-19-17(20(28)25(10)
    9-16(26)27)14-8-13(22)6-7
    -15(14)24-18(19)11-2-4-12
    (21)5-3-11/h2-8,20,28H,9H
    2,1H3,(H,26,27)/t20-/m1/s
    1;
    WLZWRUMUOJLESO-HXUWFJFHSA-N    		 CC1=Nc2c(c3cc(ccc3nc2c4ccc(cc4)Cl)F)[C@H
    ](N1CC(=O)O)O; CC1=Nc2c(nc3ccc(F)cc3c2[C
    H](O)N1CC(O)=O)c4ccc(Cl)cc4; CC1=Nc2c(nc
    3ccc(F)cc3c2[C@@H](O)N1CC(O)=O)c4ccc(Cl)
    cc4; CC1=Nc2c(c3cc(ccc3nc2c4ccc(cc4)Cl)F
    )C(N1CC(=O)O)O    		 2-[(1~{R})-5-(4-chlorophenyl)-9-fluoranyl-3-methyl-1-oxidanyl-1~{H}-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid
    15004
    AW9
    CHEMBL4577612    		 6 C5 H6 O4 InChI=1S/C5H6O4/c1-9-5(8)
    3-2-4(6)7/h2-3H,1H3,(H,6,
    7);
    NKHAVTQWNUWKEO-UHFFFAOYSA-N    		 COC(=O)C=CC(=O)O; COC(=O)\C=C/C(O)=O; O=
    C(O)\C=C/C(OC)=O; COC(=O)C=CC(O)=O    		 (2Z)-4-methoxy-4-oxobut-2-enoic acid
    15005
    AWA    		 1 C12 H12 N2 O4 InChI=1S/C12H12N2O4/c1-18
    -8-4-2-7(3-5-8)9-6-10(11(
    15)16)14-12(17)13-9/h2-5,
    9H,6H2,1H3,(H,13,17)(H,15
    ,16)/t9-/m1/s1;
    MTFBEIOPWWFNND-SECBINFHSA-N    		 COc1ccc(cc1)[CH]2CC(=NC(=O)N2)C(O)=O; CO
    c1ccc(cc1)[C@H]2CC(=NC(=O)N2)C(O)=O; COc
    1ccc(cc1)[C@H]2CC(=NC(=O)N2)C(=O)O; COc1
    ccc(cc1)C2CC(=NC(=O)N2)C(=O)O    		 (6~{R})-6-(4-methoxyphenyl)-2-oxidanylidene-5,6-dihydro-1~{H}-pyrimidine-4-carboxylic acid
    15006
    AWB
    CHEMBL211501
    ZINC000005224254    		 14 C28 H40 N2 O9 InChI=1S/C28H40N2O9/c1-6-
    7-8-9-11-20-25(39-22(32)1
    4-16(2)3)18(5)38-28(36)23
    (17(4)37-27(20)35)30-26(3
    4)19-12-10-13-21(24(19)33
    )29-15-31/h10,12-13,15-18
    ,20,23,25,33H,6-9,11,14H2
    ,1-5H3,(H,29,31)(H,30,34)
    /t17-,18+,20-,23+,25+/m1/
    s1;
    UIFFUZWRFRDZJC-SBOOETFBSA-N    		 CCCCCC[CH]1[CH](OC(=O)CC(C)C)[CH](C)OC(=
    O)[CH](NC(=O)c2cccc(NC=O)c2O)[CH](C)OC1=
    O; CCCCCC[C@@H]1[C@@H](OC(=O)CC(C)C)[C@H
    ](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[
    C@@H](C)OC1=O; CCCCCCC1C(C(OC(=O)C(C(OC1
    =O)C)NC(=O)c2cccc(c2O)NC=O)C)OC(=O)CC(C)
    C; CCCCCC[C@@H]1[C@H]([C@@H](OC(=O)[C@H]
    ([C@H](OC1=O)C)NC(=O)c2cccc(c2O)NC=O)C)O
    C(=O)CC(C)C    		 [(2R,3S,6S,7R,8R)-3-[(3-formamido-2-oxidanyl-phenyl)carbonylamino]-8-hexyl-2,6-dimethyl-4,9-bis(oxidanylidene)-1,5-dioxonan-7-yl] 3-methylbutanoate
    15007
    AWC    		 0 C13 H15 N2 O7 P Se InChI=1S/C13H15N2O7PSe/c1
    6-8-4-11(22-9(8)6-21-23(1
    9)20)15-5-7(10-2-1-3-24-1
    0)12(17)14-13(15)18/h1-3,
    5,8-9,11,16,23H,4,6H2,(H,
    19,20)(H,14,17,18)/t8-,9+
    ,11+/m0/s1;
    WYJQDKVLIYFCFU-IQJOONFLSA-N    		 P(OCC1OC(CC1O)N2C(=O)NC(=O)C(=C2)c3[se]c
    cc3)(O)=O; O[CH]1C[CH](O[CH]1CO[PH](O)=O
    )N2C=C(C(=O)NC2=O)c3[se]ccc3; c1cc([se]c
    1)C2=CN(C(=O)NC2=O)[C@H]3C[C@@H]([C@H](O
    3)COP(=O)O)O; c1cc([se]c1)C2=CN(C(=O)NC2
    =O)C3CC(C(O3)COP(=O)O)O; O[C@H]1C[C@@H](
    O[C@@H]1CO[PH](O)=O)N2C=C(C(=O)NC2=O)c3[
    se]ccc3    		 2'-deoxy-5'-O-[(R)-hydroxy(oxo)-lambda~5~-phosphanyl]-5-selenophen-2-yluridine
    15008
    AWD
    CHEMBL4514548
    ZINC000000386890    		 12 C12 H16 F N3 O InChI=1S/C12H16FN3O/c1-15
    -6-8-16(9-7-15)12(17)14-1
    1-4-2-10(13)3-5-11/h2-5H,
    6-9H2,1H3,(H,14,17);
    MDBPFVSVLGYVCQ-UHFFFAOYSA-N    		 CN1CCN(CC1)C(=O)Nc2ccc(F)cc2; CN1CCN(CC1
    )C(=O)Nc2ccc(cc2)F    		 ~{N}-(4-fluorophenyl)-4-methyl-piperazine-1-carboxamide
    15009
    AWE    		 6 C13 H11 Cl F N InChI=1S/C13H11ClFN/c14-1
    3-6-9(8-16)4-5-12(13)10-2
    -1-3-11(15)7-10/h1-7H,8,1
    6H2;
    DORNYDQOJKCYQY-UHFFFAOYSA-N    		 NCc1ccc(c(Cl)c1)c2cccc(F)c2; c1cc(cc(c1)
    F)c2ccc(cc2Cl)CN    		 [3-chloranyl-4-(3-fluorophenyl)phenyl]methanamine
    15010
    AWF
    CHEMBL3128064
    ZINC000095921431    		 1 C22 H23 F N6 O2 S InChI=1S/C22H23FN6O2S/c1-
    12-19(32-21(28-12)22(3,4)
    30)14-9-18(20(24)25-11-14
    )31-13(2)16-10-15(23)5-6-
    17(16)29-26-7-8-27-29/h5-
    11,13,30H,1-4H3,(H2,24,25
    )/t13-/m1/s1;
    ZRJMPUZTCOUGJH-CYBMUJFWSA-N    		 Fc2cc(c(n1nccn1)cc2)C(Oc4cc(c3sc(nc3C)C(
    O)(C)C)cnc4N)C; Cc1c(sc(n1)C(C)(C)O)c2cc
    (c(nc2)N)OC(C)c3cc(ccc3n4nccn4)F; C[CH](
    Oc1cc(cnc1N)c2sc(nc2C)C(C)(C)O)c3cc(F)cc
    c3n4nccn4; Cc1c(sc(n1)C(C)(C)O)c2cc(c(nc
    2)N)O[C@H](C)c3cc(ccc3n4nccn4)F; C[C@@H]
    (Oc1cc(cnc1N)c2sc(nc2C)C(C)(C)O)c3cc(F)c
    cc3n4nccn4    		 2-(5-(6-amino-5-((R)-1-(5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl)ethoxy)pyridin-3-yl)-4-methylthiazol-2-yl)propan-2-ol
    15011
    AWG
    CHEMBL1409855
    ZINC000000033917    		 3 C13 H12 N4 InChI=1S/C13H12N4/c14-9-5
    -1-2-6-10(9)15-13-16-11-7
    -3-4-8-12(11)17-13/h1-8H,
    14H2,(H2,15,16,17);
    ZZDGNBWCSPZNRU-UHFFFAOYSA-N    		 c1ccc(c(c1)N)Nc2[nH]c3ccccc3n2; Nc1ccccc
    1Nc2[nH]c3ccccc3n2    		 ~{N}2-(1~{H}-benzimidazol-2-yl)benzene-1,2-diamine
    15012
    AWH
    CHEMBL2418558    		 1 C20 H16 N2 O6 S InChI=1S/C20H16N2O6S/c1-2
    2-18(25)16(10-12-5-2-3-8-
    15(12)28-11-17(23)24)29-2
    0(22)21-14-7-4-6-13(9-14)
    19(26)27/h2-10H,11H2,1H3,
    (H,23,24)(H,26,27)/b16-10
    -,21-20-;
    ZRWLYRDALGQUID-PTWQKYQPSA-N    		 CN\1C(=O)/C(=C/c2ccccc2OCC(=O)O)/S/C1=N\
    c3cccc(c3)C(=O)O; CN1C(=O)C(SC1=Nc2cccc(
    c2)C(O)=O)=Cc3ccccc3OCC(O)=O; CN1C(=O)C(
    =Cc2ccccc2OCC(=O)O)SC1=Nc3cccc(c3)C(=O)O
    ; CN1C(=O)C(/SC1=Nc2cccc(c2)C(O)=O)=C/c3
    ccccc3OCC(O)=O; O=C(O)COc1ccccc1\C=C3/S/
    C(=N\c2cccc(C(=O)O)c2)N(C3=O)C    		 3-[(Z)-[(5Z)-5-[[2-(2-hydroxy-2-oxoethyloxy)phenyl]methylidene]-3-methyl-4-oxidanylidene-1,3-thiazolidin-2-ylidene]amino]benzoic acid;
    3-((Z)-((Z)-5-(2(carboxymethoxy)benzylidene)-3-methyl-4-oxothiazolidin-2-ylidene)amino)benzoic acid
    15013
    AWI    		 2 C34 H35 N O6 InChI=1S/C34H35NO6/c1-20(
    2)6-9-24-29-26(17-28(32(2
    4)37-5)38-18-21-7-8-21)40
    -27-16-25-23(10-13-34(3,4
    )41-25)33(30(27)31(29)36)
    39-19-22-11-14-35-15-12-2
    2/h6,10-17,21H,7-9,18-19H
    2,1-5H3;
    ZMZGFAGXALOLIK-UHFFFAOYSA-N    		 CC(=CCc1c2c(cc(c1OC)OCC3CC3)Oc4cc5c(c(c4
    C2=O)OCc6ccncc6)C=CC(O5)(C)C)C; COc1c(OC
    C2CC2)cc3Oc4cc5OC(C)(C)C=Cc5c(OCc6ccncc6
    )c4C(=O)c3c1CC=C(C)C    		 9-(cyclopropylmethoxy)-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-5-(pyridin-4-ylmethoxy)pyrano[3,2-b]xanthen-6-one
    15014
    AWJ
    ZINC000103532818    		 4 C22 H25 F N6 O3 S InChI=1S/C22H25FN6O3S/c1-
    12-19(33-21(28-12)22(3,31
    )11-30)14-8-18(20(24)25-1
    0-14)32-13(2)16-9-15(23)4
    -5-17(16)29-26-6-7-27-29/
    h4-10,13,26-27,30-31H,11H
    2,1-3H3,(H2,24,25)/t13-,2
    2-/m1/s1;
    MXETZPYUZKZIMB-MCMMXHMISA-N    		 Cc1c(sc(n1)[C@@](C)(CO)O)c2cc(c(nc2)N)O[
    C@H](C)c3cc(ccc3N4NC=CN4)F; C[CH](Oc1cc(
    cnc1N)c2sc(nc2C)[C](C)(O)CO)c3cc(F)ccc3N
    4NC=CN4; C[C@@H](Oc1cc(cnc1N)c2sc(nc2C)[
    C@](C)(O)CO)c3cc(F)ccc3N4NC=CN4; Cc1c(sc
    (n1)C(C)(CO)O)c2cc(c(nc2)N)OC(C)c3cc(ccc
    3N4NC=CN4)F; Fc2cc(c(N1NC=CN1)cc2)C(Oc4c
    c(c3sc(nc3C)C(O)(C)CO)cnc4N)C    		 (2R)-2-[5-(6-amino-5-{(1R)-1-[2-(1,3-dihydro-2H-1,2,3-triazol-2-yl)-5-fluorophenyl]ethoxy}pyridin-3-yl)-4-methyl-1,3-thiazol-2-yl]propane-1,2-diol
    15015
    AWK    		 2 C25 H26 Cl N3 InChI=1S/C25H26ClN3/c1-3-
    19-8-4-5-9-20(19)21-12-11
    -18(15-22(21)26)16-27-14-
    13-24-28-23-10-6-7-17(2)2
    5(23)29-24/h4-12,15,27H,3
    ,13-14,16H2,1-2H3,(H,28,2
    9);
    RNRFIGKNUWHRPP-UHFFFAOYSA-N    		 CCc1ccccc1c2ccc(cc2Cl)CNCCc3[nH]c4c(cccc
    4n3)C; CCc1ccccc1c2ccc(CNCCc3[nH]c4c(C)c
    ccc4n3)cc2Cl    		 ~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]-2-(7-methyl-1~{H}-benzimidazol-2-yl)ethanamine
    15016
    AWL    		 2 C22 H29 Cl N2 O InChI=1S/C22H29ClN2O/c1-1
    5-2-3-19(23)11-20(15)24-4
    -6-25(7-5-24)21(26)22-12-
    16-8-17(13-22)10-18(9-16)
    14-22/h2-3,11,16-18H,4-10
    ,12-14H2,1H3/t16-,17+,18-
    ,22-;
    ZIJGUWNTLOYDSF-MAMSFEPMSA-N    		 Cc1ccc(Cl)cc1N2CCN(CC2)C(=O)C34CC5CC(CC(
    C5)C3)C4; Cc1ccc(cc1N2CCN(CC2)C(=O)C34CC
    5CC(C3)CC(C5)C4)Cl    		 1-adamantyl-[4-(5-chloranyl-2-methyl-phenyl)piperazin-1-yl]methanone
    15017
    AWM
    ZINC000000022035    		 3 C12 H15 N3 S InChI=1S/C12H15N3S/c1-14-
    6-8-15(9-7-14)12-13-10-4-
    2-3-5-11(10)16-12/h2-5H,6
    -9H2,1H3;
    DZERTEQKWVKWJP-UHFFFAOYSA-N    		 CN1CCN(CC1)c2nc3ccccc3s2; CN1CCN(CC1)c2s
    c3ccccc3n2    		 2-(4-methylpiperazin-1-yl)-1,3-benzothiazole
    15018
    AWN    		 2 C22 H20 Cl N3 InChI=1S/C22H20ClN3/c23-1
    9-14-16(10-11-18(19)17-6-
    2-1-3-7-17)15-24-13-12-22
    -25-20-8-4-5-9-21(20)26-2
    2/h1-11,14,24H,12-13,15H2
    ,(H,25,26);
    FRBAXZWVJBIJNN-UHFFFAOYSA-N    		 Clc1cc(CNCCc2[nH]c3ccccc3n2)ccc1c4ccccc4
    ; c1ccc(cc1)c2ccc(cc2Cl)CNCCc3[nH]c4cccc
    c4n3    		 2-(1~{H}-benzimidazol-2-yl)-~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]ethanamine
    15019
    AWO    		 3 C25 H25 N9 O2 S InChI=1S/C25H25N9O2S/c1-3
    -19-13-22(32-36-19)30-24(
    35)29-18-7-5-17(6-8-18)20
    -15-26-25(37-20)31-21-14-
    23(28-16-27-21)34-11-9-33
    (4-2)10-12-34/h5-16H,3-4H
    2,1-2H3,(H,26,27,28,31)(H
    2,29,30,32,35);
    UPVPVNFMFOJQIG-UHFFFAOYSA-N    		 CCc1cc(no1)NC(=O)Nc2ccc(cc2)c3cnc(s3)Nc4
    cc(ncn4)N5C=CN(C=C5)CC; C=5N(C=CN(c4cc(N
    c3ncc(c1ccc(cc1)NC(Nc2cc(CC)on2)=O)s3)nc
    n4)C=5)CC; CCN1C=CN(C=C1)c2cc(Nc3sc(cn3)
    c4ccc(NC(=O)Nc5cc(CC)on5)cc4)ncn2    		 N-(5-ethyl-1,2-oxazol-3-yl)-N'-[4-(2-{[6-(4-ethylpyrazin-1(4H)-yl)pyrimidin-4-yl]amino}-1,3-thiazol-5-yl)phenyl]urea
    15020
    AWP
    ZINC000000104417    		 4 C14 H21 N3 O InChI=1S/C14H21N3O/c18-14
    (17-13-4-2-1-3-5-13)16-11
    -8-12-6-9-15-10-7-12/h6-7
    ,9-10,13H,1-5,8,11H2,(H2,
    16,17,18);
    XUPGANVQJLTRNJ-UHFFFAOYSA-N    		 c1cnccc1CCNC(=O)NC2CCCCC2; O=C(NCCc1ccnc
    c1)NC2CCCCC2    		 1-cyclohexyl-3-(2-pyridin-4-ylethyl)urea
    15021
    AWQ    		 1 C11 H15 N O4 InChI=1S/C11H15NO4/c1-6-8
    (3-4-10(13)14)9(5-11(15)1
    6)7(2)12-6/h12H,3-5H2,1-2
    H3,(H,13,14)(H,15,16);
    KJONRYZJTCYQHI-UHFFFAOYSA-N    		 Cc1c(c(c([nH]1)C)CC(=O)O)CCC(=O)O; Cc1[n
    H]c(C)c(CC(O)=O)c1CCC(O)=O    		 3-[4-(2-hydroxy-2-oxoethyl)-2,5-dimethyl-1~{H}-pyrrol-3-yl]propanoic acid
    15022
    AWR
    CHEMBL2012574    		 4 C17 H18 F3 N3 O InChI=1S/C17H18F3N3O/c1-2
    4-11-4-5-12-13-6-8-22-16(
    17(18,19)20)15(13)23(14(1
    2)10-11)9-3-2-7-21/h4-6,8
    ,10H,2-3,7,9,21H2,1H3;
    JVBWXORXTBDUMH-UHFFFAOYSA-N    		 COc1ccc2c3ccnc(c3n(c2c1)CCCCN)C(F)(F)F;
    COc1ccc2c(c1)n(CCCCN)c3c2ccnc3C(F)(F)F;
    FC(F)(F)c3nccc2c1c(cc(OC)cc1)n(c23)CCCCN    		 4-(7-METHOXY-1-(TRIFLUOROMETHYL)-9H-PYRIDO[3,4-B]INDOL-9-yl)butan-1-amine
    15023
    AWS
    ZINC000000140907    		 2 C13 H15 N O3 InChI=1S/C13H15NO3/c1-8-6
    -12(16)17-13-9(8)4-5-11(1
    5)10(13)7-14(2)3/h4-6,15H
    ,7H2,1-3H3;
    MCRZGRPWUSQQLP-UHFFFAOYSA-N    		 CC1=CC(=O)Oc2c1ccc(c2CN(C)C)O; CN(C)Cc1c
    (O)ccc2C(=CC(=O)Oc12)C    		 8-[(dimethylamino)methyl]-4-methyl-7-oxidanyl-chromen-2-one
    15024
    AWT    		 1 C22 H23 N5 O2 InChI=1S/C22H23N5O2/c1-13
    (15-6-5-7-16(8-15)17-11-2
    3-24-12-17)25-22-18-9-20(
    28-3)21(29-4)10-19(18)26-
    14(2)27-22/h5-13H,1-4H3,(
    H,23,24)(H,25,26,27)/t13-
    /m1/s1;
    OYHDNGCDWWAYLR-CYBMUJFWSA-N    		 COc1cc2nc(C)nc(N[CH](C)c3cccc(c3)c4c[nH]
    nc4)c2cc1OC; Cc1nc2cc(c(cc2c(n1)NC(C)c3c
    ccc(c3)c4c[nH]nc4)OC)OC; Cc1nc2cc(c(cc2c
    (n1)N[C@H](C)c3cccc(c3)c4c[nH]nc4)OC)OC;
    COc1cc2nc(C)nc(N[C@H](C)c3cccc(c3)c4c[n
    H]nc4)c2cc1OC    		 6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[3-(1~{H}-pyrazol-4-yl)phenyl]ethyl]quinazolin-4-amine
    15025
    AWU
    ZINC000008551429    		 5 C15 H24 N2 O16 P2 InChI=1S/C15H24N2O16P2/c1
    -5-8(19)10(21)12(23)14(30
    -5)32-35(27,28)33-34(25,2
    6)29-4-6-9(20)11(22)13(31
    -6)17-3-2-7(18)16-15(17)2
    4/h2-3,5-6,8-14,19-23H,4H
    2,1H3,(H,25,26)(H,27,28)(
    H,16,18,24)/t5-,6+,8-,9+,
    10+,11+,12+,13+,14+/m0/s1;
    DRDCJEIZVLVWNC-SLBWPEPYSA-N    		 C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OP(=O
    )(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H]
    (O2)N3C=CC(=O)NC3=O)O)O)O)O)O; C[C@@H]1O
    [C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@
    H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H
    ](O)[C@H](O)[C@H]1O; C[CH]1O[CH](O[P](O)
    (=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2
    O)N3C=CC(=O)NC3=O)[CH](O)[CH](O)[CH]1O;
    CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(C(
    C(O2)N3C=CC(=O)NC3=O)O)O)O)O)O    		 [[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{R},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl] hydrogen phosphate
    15026
    AWV
    CHEMBL1623608
    ZINC000000237940    		 3 C15 H20 N2 InChI=1S/C15H20N2/c1-2-6-
    10-17(9-5-1)12-13-11-16-1
    5-8-4-3-7-14(13)15/h3-4,7
    -8,11,16H,1-2,5-6,9-10,12
    H2;
    PDUPXVBNXBQTQH-UHFFFAOYSA-N    		 C1CCCN(CC1)Cc2c[nH]c3ccccc23; c1ccc2c(c1
    )c(c[nH]2)CN3CCCCCC3    		 3-(azepan-1-ylmethyl)-1~{H}-indole
    15027
    AWW    		 1 C24 H27 N3 O3 S InChI=1S/C24H27N3O3S/c1-1
    4(22-9-10-23(31-22)17-8-6
    -5-7-16(17)13-28)25-24-18
    -11-20(29-3)21(30-4)12-19
    (18)26-15(2)27-24/h5-10,1
    4,28H,11-13H2,1-4H3,(H,25
    ,26,27)/t14-/m1/s1;
    JDPGKGHUTNUNTG-CQSZACIVSA-N    		 COC1=C(Cc2c(C1)nc(C)nc2N[C@H](C)c3sc(cc3
    )c4ccccc4CO)OC; Cc1nc2c(c(n1)NC(C)c3ccc(
    s3)c4ccccc4CO)CC(=C(C2)OC)OC; Cc1nc2c(c(
    n1)N[C@H](C)c3ccc(s3)c4ccccc4CO)CC(=C(C2
    )OC)OC; COC1=C(Cc2c(C1)nc(C)nc2N[CH](C)c
    3sc(cc3)c4ccccc4CO)OC    		 [2-[5-[(1~{R})-1-[(6,7-dimethoxy-2-methyl-5,8-dihydroquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methanol
    15028
    AWX
    CHEMBL4541330    		 1 C25 H22 N6 O3 InChI=1S/C25H22N6O3/c1-4-
    19(32)27-12-15-6-8-16(9-7
    -15)31-22(20-21(30-31)25(
    33)29-28-24(20)26)23-14(3
    )17-11-13(2)5-10-18(17)34
    -23/h4-11H,1,12H2,2-3H3,(
    H2,26,28)(H,27,32)(H,29,3
    3);
    GXIHBWCRCZNSHX-UHFFFAOYSA-N    		 Cc1ccc2oc(c(C)c2c1)c3n(nc4C(=O)NN=C(N)c3
    4)c5ccc(CNC(=O)C=C)cc5; Cc1ccc2c(c1)c(c(
    o2)c3c4c(nn3c5ccc(cc5)CNC(=O)C=C)C(=O)NN
    =C4N)C; C=[C@H]C(=O)NCc1ccc(cc1)n4c(c2oc
    3c(c2C)cc(C)cc3)c5c(n4)C(NN=C5N)=O    		 N-({4-[4-amino-3-(3,5-dimethyl-1-benzofuran-2-yl)-7-oxo-6,7-dihydro-2H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl}methyl)prop-2-enamide
    15029
    AWY
    CHEMBL10878
    DB06594
    ZINC000000005608    		 2 C15 H17 N O2 InChI=1S/C15H17NO2/c1-11(
    17)16-9-8-13-5-3-4-12-6-7
    -14(18-2)10-15(12)13/h3-7
    ,10H,8-9H2,1-2H3,(H,16,17
    );
    YJYPHIXNFHFHND-UHFFFAOYSA-N    		 CC(=O)NCCc1cccc2c1cc(cc2)OC; COc1ccc2ccc
    c(CCNC(C)=O)c2c1    		 ~{N}-[2-(7-methoxynaphthalen-1-yl)ethyl]ethanamide
    15030
    AWZ    		 1 C23 H25 N5 O2 S InChI=1S/C23H25N5O2S/c1-1
    3(20-7-8-21(31-20)17-12-2
    4-22-6-5-9-28(17)22)25-23
    -15-10-18(29-3)19(30-4)11
    -16(15)26-14(2)27-23/h7-8
    ,10-13H,5-6,9H2,1-4H3,(H,
    25,26,27)/t13-/m1/s1;
    XRGDXPBYPNBGJI-CYBMUJFWSA-N    		 Cc1nc2cc(c(cc2c(n1)NC(C)c3ccc(s3)c4cnc5n
    4CCC5)OC)OC; COc1cc2nc(C)nc(N[C@H](C)c3s
    c(cc3)c4cnc5CCCn45)c2cc1OC; Cc1nc2cc(c(c
    c2c(n1)N[C@H](C)c3ccc(s3)c4cnc5n4CCC5)OC
    )OC; COc1cc2nc(C)nc(N[CH](C)c3sc(cc3)c4c
    nc5CCCn45)c2cc1OC    		 ~{N}-[(1~{R})-1-[5-(6,7-dihydro-5~{H}-pyrrolo[1,2-a]imidazol-3-yl)thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methyl-quinazolin-4-amine
    15031
    AX0
    CHEMBL4446835    		 1 C24 H20 N6 O3 InChI=1S/C24H20N6O3/c1-4-
    18(31)26-14-6-8-15(9-7-14
    )30-21(19-20(29-30)24(32)
    28-27-23(19)25)22-13(3)16
    -11-12(2)5-10-17(16)33-22
    /h4-11H,1H2,2-3H3,(H2,25,
    27)(H,26,31)(H,28,32);
    HKMTYQNMRIBAHX-UHFFFAOYSA-N    		 Cc1ccc2c(c1)c(c(o2)c3c4c(nn3c5ccc(cc5)NC
    (=O)C=C)C(=O)NN=C4N)C; C4(=O)NN=C(c5c(c2
    oc1ccc(cc1c2C)C)n(c3ccc(cc3)NC(/C=C)=O)n
    c45)N; Cc1ccc2oc(c(C)c2c1)c3n(nc4C(=O)NN
    =C(N)c34)c5ccc(NC(=O)C=C)cc5    		 N-{4-[4-amino-3-(3,5-dimethyl-1-benzofuran-2-yl)-7-oxo-6,7-dihydro-2H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl}prop-2-enamide
    15032
    AX1
    CHEMBL568414
    ZINC000045260387    		 4 C14 H9 N5 O3 InChI=1S/C14H9N5O3/c15-4-
    7-10-12(18-14(16)19-13(10
    )20)17-11(7)6-1-2-8-9(3-6
    )22-5-21-8/h1-3H,5H2,(H4,
    16,17,18,19,20);
    LODZVZHIOMSXPI-UHFFFAOYSA-N    		 c1cc2c(cc1c3c(c4c([nH]3)N=C(NC4=O)N)C#N)
    OCO2; NC1=Nc2[nH]c(c3ccc4OCOc4c3)c(C#N)c
    2C(=O)N1; N#Cc4c1C(=O)NC(=Nc1nc4c2ccc3OC
    Oc3c2)N    		 2-amino-6-(1,3-benzodioxol-5-yl)-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
    15033
    AX2
    CHEMBL1231106
    ZINC000000897751    		 6 C3 H6 N6 InChI=1S/C3H6N6/c4-1-7-2(
    5)9-3(6)8-1/h(H6,4,5,6,7,
    8,9);
    JDSHMPZPIAZGSV-UHFFFAOYSA-N    		 n1c(nc(nc1N)N)N; c1(nc(nc(n1)N)N)N; Nc1n
    c(N)nc(N)n1    		 1,3,5-triazine-2,4,6-triamine;
    Melamine
    15034
    AX3
    CHEMBL1231107
    ZINC000000001239    		 8 C6 H10 N6 InChI=1S/C6H10N6/c7-4-10-
    5(8)12-6(11-4)9-3-1-2-3/h
    3H,1-2H2,(H5,7,8,9,10,11,
    12);
    LVQDKIWDGQRHTE-UHFFFAOYSA-N    		 n1c(nc(nc1N)NC2CC2)N; Nc1nc(N)nc(NC2CC2)
    n1; C1CC1Nc2nc(nc(n2)N)N    		 N~2~-cyclopropyl-1,3,5-triazine-2,4,6-triamine
    15035
    AX4
    CHEMBL578789    		 4 C11 H12 N4 S InChI=1S/C11H12N4S/c1-7-2
    -4-8(5-3-7)16-10-6-9(12)1
    4-11(13)15-10/h2-6H,1H3,(
    H4,12,13,14,15);
    HJJXDVNITYURLZ-UHFFFAOYSA-N    		 S(c1nc(nc(N)c1)N)c2ccc(cc2)C; Cc1ccc(cc1
    )Sc2cc(nc(n2)N)N; Cc1ccc(Sc2cc(N)nc(N)n2
    )cc1    		 6-[(4-methylphenyl)sulfanyl]pyrimidine-2,4-diamine
    15036
    AX5
    CHEMBL566948
    ZINC000001670209    		 4 C11 H12 N4 S InChI=1S/C11H12N4S/c12-9-
    6-10(15-11(13)14-9)16-7-8
    -4-2-1-3-5-8/h1-6H,7H2,(H
    4,12,13,14,15);
    ATPMWVFWJFZLJM-UHFFFAOYSA-N    		 S(c1nc(nc(N)c1)N)Cc2ccccc2; Nc1cc(SCc2cc
    ccc2)nc(N)n1; c1ccc(cc1)CSc2cc(nc(n2)N)N    		 6-(benzylsulfanyl)pyrimidine-2,4-diamine
    15037
    AX6
    CHEMBL577502
    ZINC000045290191    		 4 C12 H14 N4 O S InChI=1S/C12H14N4OS/c1-17
    -9-4-2-8(3-5-9)7-18-11-6-
    10(13)15-12(14)16-11/h2-6
    H,7H2,1H3,(H4,13,14,15,16
    );
    SMBANLHZRGNZKV-UHFFFAOYSA-N    		 COc1ccc(CSc2cc(N)nc(N)n2)cc1; COc1ccc(cc
    1)CSc2cc(nc(n2)N)N; S(c1nc(nc(N)c1)N)Cc2
    ccc(OC)cc2    		 6-[(4-methoxybenzyl)sulfanyl]pyrimidine-2,4-diamine
    15038
    AX7
    CHEMBL305513
    ZINC000016889973    		 50 C7 H7 N3 InChI=1S/C7H7N3/c8-7-9-5-
    3-1-2-4-6(5)10-7/h1-4H,(H
    3,8,9,10);
    JWYUFVNJZUSCSM-UHFFFAOYSA-N    		 Nc1[nH]c2ccccc2n1; n2c1ccccc1nc2N; c1ccc
    2c(c1)[nH]c(n2)N    		 1H-benzimidazol-2-amine
    15039
    AX8
    CHEMBL520667
    ZINC000000461252    		 6 C14 H11 Cl2 N3 InChI=1S/C14H11Cl2N3/c15-
    10-6-5-9(7-11(10)16)8-19-
    13-4-2-1-3-12(13)18-14(19
    )17/h1-7H,8H2,(H2,17,18);
    JBNABAJVIVYIDA-UHFFFAOYSA-N    		 Clc1ccc(cc1Cl)Cn2c3ccccc3nc2N; Nc1nc2ccc
    cc2n1Cc3ccc(Cl)c(Cl)c3; c1ccc2c(c1)nc(n2
    Cc3ccc(c(c3)Cl)Cl)N    		 1-(3,4-dichlorobenzyl)-1H-benzimidazol-2-amine
    15040
    AX9    		 61 C33 H40 N4 O6 InChI=1S/C33H40N4O6/c1-7-
    20-19(6)32(42)37-27(20)14
    -25-18(5)23(10-12-31(40)4
    1)29(35-25)15-28-22(9-11-
    30(38)39)17(4)24(34-28)13
    -26-16(3)21(8-2)33(43)36-
    26/h14-15,26,35H,7-13H2,1
    -6H3,(H,36,43)(H,37,42)(H
    ,38,39)(H,40,41)/b27-14-,
    28-15-/t26-/m1/s1;
    MZFCOERRVCGRTL-ZTYGKHTCSA-N    		 CCC1=C(C)[C@@H](CC2=NC(=C/c3[nH]c(/C=C/4
    NC(=O)C(=C/4CC)C)c(C)c3CCC(O)=O)\C(=C2C)
    CCC(O)=O)NC1=O; O=C(O)CCc1c(C)c(/C=C2\NC
    (=O)C(C)=C2CC)[NH]c1/C=C1\N=C(CC2NC(=O)C
    (CC)=C2C)C(C)=C1CCC(=O)O; CCC1=C(C)[CH](
    CC2=NC(=Cc3[nH]c(C=C4NC(=O)C(=C4CC)C)c(C
    )c3CCC(O)=O)C(=C2C)CCC(O)=O)NC1=O; CCC1=
    C(C(NC1=O)CC2=NC(=Cc3c(c(c([nH]3)C=C4C(=
    C(C(=O)N4)C)CC)C)CCC(=O)O)C(=C2C)CCC(=O)
    O)C; CCC1=C([C@H](NC1=O)CC2=N/C(=C\c3c(c
    (c([nH]3)/C=C\4/C(=C(C(=O)N4)C)CC)C)CCC(
    =O)O)/C(=C2C)CCC(=O)O)C    		 DiCys-(15,16)-Dihydrobiliverdin;
    15,16-DIHYDROBILIVERDIN (double Cys bound form);
    3-[(2Z)-2-({3-(2-carboxyethyl)-5-[(Z)-(3-ethyl-4-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl}methylidene)-5-{[(2R)-4-ethyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]methyl}-4-methyl-2H-pyrrol-3-yl]propanoic acid
    15041
    AXA
    DB07397
    ZINC000039153190    		 2 C22 H21 N5 O5 S InChI=1S/C22H21N5O5S/c23-
    15(28)7-11-2-1-3-14-17(11
    )18-20(30)26-19(27-22(18)
    33-14)21(31)24-8-10-4-5-1
    3-12(6-10)25-16(29)9-32-1
    3/h4-6,11H,1-3,7-9H2,(H2,
    23,28)(H,24,31)(H,25,29)(
    H,26,27,30)/t11-/m0/s1;
    ITADELAVAWJACR-NSHDSACASA-N    		 NC(=O)C[C@@H]1CCCc2sc3N=C(NC(=O)c3c12)C(
    =O)NCc4ccc5OCC(=O)Nc5c4; c1cc2c(cc1CNC(=
    O)C3=Nc4c(c5c(s4)CCCC5CC(=O)N)C(=O)N3)NC
    (=O)CO2; c1cc2c(cc1CNC(=O)C3=Nc4c(c5c(s4
    )CCC[C@H]5CC(=O)N)C(=O)N3)NC(=O)CO2; O=C
    1Nc2c(OC1)ccc(c2)CNC(=O)C3=Nc4sc5c(c4C(=
    O)N3)C(CC(=O)N)CCC5; NC(=O)C[CH]1CCCc2sc
    3N=C(NC(=O)c3c12)C(=O)NCc4ccc5OCC(=O)Nc5
    c4    		 (5S)-5-(2-amino-2-oxoethyl)-4-oxo-N-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidine-2-carboxamide
    15042
    AXB
    CHEMBL460725
    ZINC000100416718    		 3 C24 H21 N5 O6 S2 InChI=1S/C24H21N5O6S2/c25
    -17-18(20(31)19(17)30)29-
    5-3-12-2-1-11(7-13(12)9-2
    9)8-26-23(33)21-27-22(32)
    16-14-4-6-37(34,35)10-15(
    14)36-24(16)28-21/h1-2,7H
    ,3-6,8-10,25H2,(H,26,33)(
    H,27,28,32);
    QHDIXGPUTSAIJX-UHFFFAOYSA-N    		 c1cc2c(cc1CNC(=O)C3=Nc4c(c5c(s4)CS(=O)(=
    O)CC5)C(=O)N3)C[N@@](CC2)C6=C(C(=O)C6=O)
    N; NC1=C(N2CCc3ccc(CNC(=O)C4=Nc5sc6C[S](
    =O)(=O)CCc6c5C(=O)N4)cc3C2)C(=O)C1=O; O=
    C1C(N)=C(C1=O)N3CCc2ccc(cc2C3)CNC(=O)C5=
    Nc4sc6c(c4C(=O)N5)CCS(=O)(=O)C6; c1cc2c(
    cc1CNC(=O)C3=Nc4c(c5c(s4)CS(=O)(=O)CC5)C
    (=O)N3)CN(CC2)C6=C(C(=O)C6=O)N    		 N-{[2-(2-amino-3,4-dioxocyclobut-1-en-1-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl}-4-oxo-3,5,6,8-tetrahydro-4H-thiopyrano[4',3':4,5]thieno[2,3-d]pyrimidine-2-carboxamide 7,7-dioxide
    15043
    AXC
    CHEMBL1641615    		 2 C18 H14 N6 S InChI=1S/C18H14N6S/c1-11-
    19-17-12-6-2-3-7-13(12)22
    -18(24(17)23-11)25-10-16-
    20-14-8-4-5-9-15(14)21-16
    /h2-9H,10H2,1H3,(H,20,21);
    VVYNKZKNFFKZDW-UHFFFAOYSA-N    		 Cc1nc2c3ccccc3nc(n2n1)SCc4[nH]c5ccccc5n4
    ; Cc1nn2c(SCc3[nH]c4ccccc4n3)nc5ccccc5c2
    n1    		 5-(1H-BENZIMIDAZOL-2-YLMETHYLSULFANYL)-2-METHYL-[1,2,4]TRIAZOLO[1,5-C]QUINAZOLINE
    15044
    AXD
    ZINC000016052160    		 1 C21 H29 N5 O3 InChI=1S/C21H29N5O3/c1-3-
    16-4-5-17(13-22)26(16)19(
    27)14-24-21(2)7-10-25(11-
    8-21)18-12-15(20(28)29)6-
    9-23-18/h1,6,9,12,16-17,2
    4H,4-5,7-8,10-11,13-14,22
    H2,2H3,(H,28,29)/t16-,17-
    /m0/s1;
    SDLYKSXRUIHFDH-IRXDYDNUSA-N    		 CC1(CCN(CC1)c2cc(ccn2)C(O)=O)NCC(=O)N3[C
    H](CN)CC[CH]3C#C; CC1(CCN(CC1)c2cc(ccn2)
    C(O)=O)NCC(=O)N3[C@H](CN)CC[C@@H]3C#C; O
    =C(O)c1cc(ncc1)N3CCC(NCC(=O)N2C(C#C)CCC2
    CN)(CC3)C; CC1(CCN(CC1)c2cc(ccn2)C(=O)O)
    NCC(=O)N3[C@@H](CC[C@@H]3C#C)CN; CC1(CCN
    (CC1)c2cc(ccn2)C(=O)O)NCC(=O)N3C(CCC3C#C
    )CN    		 2-[4-({2-[(2S,5R)-2-(AMINOMETHYL)-5-ETHYNYLPYRROLIDIN-1-YL]-2-OXOETHYL}AMINO)-4-METHYLPIPERIDIN-1-YL]ISONICOTINIC ACID
    15045
    AXE    		 1 C22 H21 N3 O2 InChI=1S/C22H21N3O2/c1-14
    (16-10-6-8-15-7-4-5-9-17(
    15)16)25-22-18-11-20(26-2
    )21(27-3)12-19(18)23-13-2
    4-22/h4-14H,1-3H3,(H,23,2
    4,25)/t14-/m1/s1;
    YREPTYNUQVYXCF-CQSZACIVSA-N    		 COc1cc2ncnc(N[C@H](C)c3cccc4ccccc34)c2cc
    1OC; CC(c1cccc2c1cccc2)Nc3c4cc(c(cc4ncn3
    )OC)OC; COc1cc2ncnc(N[CH](C)c3cccc4ccccc
    34)c2cc1OC; C[C@H](c1cccc2c1cccc2)Nc3c4c
    c(c(cc4ncn3)OC)OC    		 6,7-dimethoxy-~{N}-[(1~{R})-1-naphthalen-1-ylethyl]quinazolin-4-amine
    15046
    AXF
    CHEMBL210240
    ZINC000014960577    		 6 C24 H42 N4 O4 S2 InChI=1S/C24H42N4O4S2/c1-
    4-5-10-26-22(30)16(2)14-1
    9(29)18-15-33-12-6-7-13-3
    4-20-9-8-11-25-21(20)24(3
    2)27-17(3)23(31)28-18/h6-
    7,16-21,25,29H,4-5,8-15H2
    ,1-3H3,(H,26,30)(H,27,32)
    (H,28,31)/b7-6+/t16-,17+,
    18+,19+,20+,21-/m1/s1;
    FIWCVIADXWJIGF-NFXSCPKSSA-N    		 CCCCNC(=O)[C@H](C)C[C@@H]([C@@H]1CSC\C=C
    \CS[C@H]2CCCN[C@H]2C(=O)N[C@H](C(=O)N1)C
    )O; CCCCNC(=O)C(C)CC(C1CSCC=CCSC2CCCNC2C
    (=O)NC(C(=O)N1)C)O; O=C(NCCCC)C(C)CC(O)C
    1NC(=O)C(NC(=O)C2NCCCC2SCC=CCSC1)C; CCCC
    NC(=O)[CH](C)C[CH](O)[CH]1CSCC=CCS[CH]2C
    CCN[CH]2C(=O)N[CH](C)C(=O)N1; CCCCNC(=O)
    [C@H](C)C[C@H](O)[C@@H]1CSC\C=C\CS[C@H]2
    CCCN[C@H]2C(=O)N[C@@H](C)C(=O)N1
    15047
    AXG
    CHEMBL326877
    ZINC000000161500    		 2 C16 H20 N2 InChI=1S/C16H20N2/c1-2-6-
    15(7-3-1)14-17-12-8-16(9-
    13-17)18-10-4-5-11-18/h1-
    7,10-11,16H,8-9,12-14H2;
    UPRFZLANTXURKF-UHFFFAOYSA-N    		 c1ccc(cc1)CN2CCC(CC2)n3cccc3; C1CN(CCC1n
    2cccc2)Cc3ccccc3    		 1-(phenylmethyl)-4-pyrrol-1-yl-piperidine
    15048
    AXH
    CHEMBL4535474    		 1 C25 H28 N4 O2 S InChI=1S/C25H28N4O2S/c1-1
    5(24-10-18(14-32-24)19-9-
    7-6-8-17(19)13-26-3)27-25
    -20-11-22(30-4)23(31-5)12
    -21(20)28-16(2)29-25/h6-1
    2,14-15,26H,13H2,1-5H3,(H
    ,27,28,29)/t15-/m1/s1;
    WEGLOYDTDILXDA-OAHLLOKOSA-N    		 CNCc1ccccc1c2csc(c2)[CH](C)Nc3nc(C)nc4cc
    (OC)c(OC)cc34; Cc1nc2cc(c(cc2c(n1)NC(C)c
    3cc(cs3)c4ccccc4CNC)OC)OC; Cc1nc2cc(c(cc
    2c(n1)N[C@H](C)c3cc(cs3)c4ccccc4CNC)OC)O
    C; CNCc1ccccc1c2csc(c2)[C@@H](C)Nc3nc(C)
    nc4cc(OC)c(OC)cc34    		 6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine
    15049
    AXI
    CHEMBL1289926
    DB06626
    ZINC000003816287    		 6 C22 H18 N4 O S InChI=1S/C22H18N4OS/c1-23
    -22(27)18-7-2-3-8-21(18)2
    8-16-10-11-17-19(25-26-20
    (17)14-16)12-9-15-6-4-5-1
    3-24-15/h2-14H,1H3,(H,23,
    27)(H,25,26)/b12-9+;
    RITAVMQDGBJQJZ-FMIVXFBMSA-N    		 CNC(=O)c1ccccc1Sc2ccc3c([nH]nc3C=Cc4cccc
    n4)c2; CNC(=O)c1ccccc1Sc2ccc3c([nH]nc3\C
    =C\c4ccccn4)c2; CNC(=O)c1ccccc1Sc2ccc3c(
    c2)[nH]nc3/C=C/c4ccccn4; O=C(NC)c4ccccc4
    Sc2ccc3c(\C=C\c1ncccc1)nnc3c2; CNC(=O)c1
    ccccc1Sc2ccc3c(c2)[nH]nc3C=Cc4ccccn4    		 AXITINIB;
    N-METHYL-2-(3-((E)-2-PYRIDIN-2-YL-VINYL)-1H-INDAZOL-6-YLSULFANYL)-BENZAMIDE
    15050
    AXJ    		 1 C15 H25 N O InChI=1S/C15H25NO/c1-15(2
    )12-6-5-11(14(15)8-12)9-1
    6-7-3-4-13(16)10-17/h5,12
    -14,17H,3-4,6-10H2,1-2H3/
    t12-,13+,14-/m0/s1;
    MTWNYZLGPQWNAM-MJBXVCDLSA-N    		 CC1(C)[C@H]2CC=C(CN3CCC[C@@H]3CO)[C@@H]1
    C2; CC1(C)[CH]2CC=C(CN3CCC[CH]3CO)[CH]1C
    2; CC1([C@H]2CC=C([C@@H]1C2)CN3CCC[C@@H]
    3CO)C; CC1(C2CC=C(C1C2)CN3CCCC3CO)C    		 [(2~{R})-1-[[(1~{R},5~{S})-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]pyrrolidin-2-yl]methanol
    15051
    AXK
    CHEMBL2431664
    ZINC000096284978    		 1 C20 H17 Cl2 O5 P InChI=1S/C20H17Cl2O5P/c21
    -17-9-8-16(11-18(17)22)19
    (23)15-3-1-2-14(10-15)12-
    4-6-13(7-5-12)20(24)28(25
    ,26)27/h1-11,19-20,23-24H
    ,(H2,25,26,27)/t19-,20+/m
    1/s1;
    KYNFSOSPDJUFDE-UXHICEINSA-N    		 O[CH](c1cccc(c1)c2ccc(cc2)[CH](O)[P](O)(
    O)=O)c3ccc(Cl)c(Cl)c3; c1cc(cc(c1)[C@H](
    c2ccc(c(c2)Cl)Cl)O)c3ccc(cc3)[C@@H](O)P(
    =O)(O)O; c1cc(cc(c1)C(c2ccc(c(c2)Cl)Cl)O
    )c3ccc(cc3)C(O)P(=O)(O)O; O[C@H](c1cccc(
    c1)c2ccc(cc2)[C@@H](O)[P](O)(O)=O)c3ccc(
    Cl)c(Cl)c3    		 [(~{S})-[4-[3-[(~{R})-(3,4-dichlorophenyl)-oxidanyl-methyl]phenyl]phenyl]-oxidanyl-methyl]phosphonic acid
    15052
    AXL
    DB03658
    ZINC000033821208    		 9 C16 H21 N3 O5 S InChI=1S/C16H21N3O5S/c1-1
    6(2)12(15(23)24)19-14(25-
    16)10(7-20)18-13(22)11(17
    )8-3-5-9(21)6-4-8/h3-7,10
    -12,14,19,21H,17H2,1-2H3,
    (H,18,22)(H,23,24)/t10-,1
    1-,12+,14-/m1/s1;
    SMLJDSWXGVMNTH-NRWUCQMLSA-N    		 CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)[C
    @@H](c2ccc(cc2)O)N)C(=O)O)C; CC1(C)S[CH]
    (N[CH]1C(O)=O)[CH](NC(=O)[CH](N)c2ccc(O)
    cc2)C=O; O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)
    C)C(c2ccc(O)cc2)N; CC1(C(NC(S1)C(C=O)NC(
    =O)C(c2ccc(cc2)O)N)C(=O)O)C; CC1(C)S[C@@
    H](N[C@H]1C(O)=O)[C@H](NC(=O)[C@H](N)c2c
    cc(O)cc2)C=O    		 2-{1-[2-AMINO-2-(4-HYDROXY-PHENYL)-ACETYLAMINO]-2-OXO-ETHYL}-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID;
    AMOXICILLIN, bound form
    15053
    AXM    		 2 C12 H19 N O2 InChI=1S/C12H19NO2/c14-11
    (13-15)7-12-4-8-1-9(5-12)
    3-10(2-8)6-12/h8-10,15H,1
    -7H2,(H,13,14)/t8-,9+,10-
    ,12-;
    JKZCKUGJZBWOQO-GOCCLTDMSA-N    		 O=C(NO)CC13CC2CC(CC(C1)C2)C3; ONC(=O)CC1
    2CC3CC(CC(C3)C1)C2; C1C2CC3CC1CC(C2)(C3)
    CC(=O)NO    		 N-hydroxy-2-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]acetamide;
    Adamantane acetic acid hydroxamate
    15054
    AXN
    CHEMBL4292834
    ZINC000015734346    		 2 C24 H30 N4 O4 S InChI=1S/C24H30N4O4S/c1-1
    6(2)13-17-7-9-18(10-8-17)
    33(31,32)25-19-14-21-22(1
    5-20(19)28-11-5-6-12-28)2
    7(4)24(30)23(29)26(21)3/h
    7-10,14-16,25H,5-6,11-13H
    2,1-4H3;
    SSZHAOLXDMZGQV-UHFFFAOYSA-N    		 CC(C)Cc1ccc(cc1)[S](=O)(=O)Nc2cc3N(C)C(=
    O)C(=O)N(C)c3cc2N4CCCC4; CC(C)Cc1ccc(cc1
    )S(=O)(=O)Nc2cc3c(cc2N4CCCC4)N(C(=O)C(=O
    )N3C)C    		 ~{N}-[1,4-dimethyl-2,3-bis(oxidanylidene)-7-pyrrolidin-1-yl-quinoxalin-6-yl]-4-(2-methylpropyl)benzenesulfonamide
    15055
    AXO
    ZINC000100006104    		 1 C2 H5 N O InChI=1S/C2H5NO/c1-2-3-4/
    h2,4H,1H3/b3-2+;
    FZENGILVLUJGJX-NSCUHMNNSA-N    		 C/C=N/O; CC=NO; N(/O)=C\C (1E)-N-hydroxyethanimine;
    Acetaldoxime
    15056
    AXP
    DB04561
    ZINC000005884104    		 2 C10 H20 N O9 P InChI=1S/C10H20NO9P/c1-4(
    13)11-8-5(14)2-7(21(17,18
    )19)20-10(8)9(16)6(15)3-1
    2/h5-10,12,14-16H,2-3H2,1
    H3,(H,11,13)(H2,17,18,19)
    /t5-,6+,7-,8+,9+,10+/m0/s
    1;
    QITAGYVZDNZULE-HDBWYCHPSA-N    		 O=P(O)(O)C1OC(C(NC(=O)C)C(O)C1)C(O)C(O)C
    O; CC(=O)NC1C(CC(OC1C(C(CO)O)O)P(=O)(O)O
    )O; CC(=O)N[C@@H]1[C@H](C[C@@H](O[C@H]1[
    C@@H]([C@@H](CO)O)O)P(=O)(O)O)O; CC(=O)N
    [C@@H]1[C@@H](O)C[C@@H](O[C@H]1[C@H](O)[
    C@H](O)CO)[P](O)(O)=O; CC(=O)N[CH]1[CH](
    O)C[CH](O[CH]1[CH](O)[CH](O)CO)[P](O)(O)
    =O    		 (1S)-4-acetamido-1,5-anhydro-2,4-dideoxy-1-phosphono-D-glycero-D-galacto-octitol;
    4-ACETAMIDO-2,4-DIDEXOY-D-GLYCERO-BETA-D-GALACTO-OCTOPYRANOSYLPHOSPHONIC ACID (AN AXIAL PHOSPHONATE)
    15057
    AXQ
    CHEMBL377149
    ZINC000024748886    		 6 C31 H55 N5 O7 S2 InChI=1S/C31H55N5O7S2/c1-
    9-10-13-32-29(41)25(19(2)
    3)36-26(38)20(4)16-24(37)
    22-17-44-14-11-12-15-45-1
    8-23(35-30(42)43-31(6,7)8
    )28(40)33-21(5)27(39)34-2
    2/h11-12,19-25,37H,9-10,1
    3-18H2,1-8H3,(H,32,41)(H,
    33,40)(H,34,39)(H,35,42)(
    H,36,38)/b12-11+/t20-,21+
    ,22+,23+,24+,25+/m1/s1;
    YFVXRNZNJJXEKV-DYASFXQMSA-N    		 CCCCNC(=O)[C@H](C(C)C)NC(=O)[C@H](C)C[C@
    @H]([C@@H]1CSC\C=C\CSC[C@@H](C(=O)N[C@H]
    (C(=O)N1)C)NC(=O)OC(C)(C)C)O; CCCCNC(=O)
    [C@@H](NC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC
    /C=C/CSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@
    H](C)C(=O)N1)C(C)C; CCCCNC(=O)C(C(C)C)NC
    (=O)C(C)CC(C1CSCC=CCSCC(C(=O)NC(C(=O)N1)
    C)NC(=O)OC(C)(C)C)O; CCCCNC(=O)[CH](NC(=
    O)[CH](C)C[CH](O)[CH]1CSCC=CCSC[CH](NC(=
    O)OC(C)(C)C)C(=O)N[CH](C)C(=O)N1)C(C)C;
    O=C(NCCCC)C(NC(=O)C(C)CC(O)C1NC(=O)C(NC(
    =O)C(NC(=O)OC(C)(C)C)CSCC=CCSC1)C)C(C)C    		 {(E)-(3R,6S,9R)-3-[(1S,3R)-3-((S)-1 -BUTYLCARBAMOYL-2-METHYL-PROPYLCARB AMOYL)-1-HYDROXY-BUTYL]-6-METHYL-5, 8-DIOXO-1,11-DITHIA-4,7-DIAZA-CYCLO PENTADEC-13-EN-9-YL}-CARBAMIC ACID TERT-BUTYL ESTER
    15058
    AXR
    ZINC000017143134    		 6 C6 H12 O5 InChI=1S/C6H12O5/c1-10-6-
    5(9)4(8)3(2-7)11-6/h3-9H,
    2H2,1H3/t3-,4-,5+,6+/m1/s
    1;
    NALRCAPFICWVAQ-ZXXMMSQZSA-N    		 COC1C(C(C(O1)CO)O)O; CO[C@H]1O[C@H](CO)[
    C@@H](O)[C@@H]1O; CO[C@@H]1[C@H]([C@@H](
    [C@H](O1)CO)O)O; CO[CH]1O[CH](CO)[CH](O)
    [CH]1O; OC1C(OC(OC)C1O)CO    		 methyl alpha-D-arabinofuranoside;
    1-O-methyl-alpha-D-arabinofuranoside;
    methyl alpha-D-arabinoside;
    methyl D-arabinoside;
    methyl arabinoside
    15059
    AXS
    ZINC000000357574    		 3 C12 H16 F N O InChI=1S/C12H16FNO/c13-11
    -5-3-10(4-6-11)8-14-9-12-
    2-1-7-15-12/h3-6,12,14H,1
    -2,7-9H2/t12-/m1/s1;
    SLYWRVMUMWKSOX-GFCCVEGCSA-N    		 c1cc(ccc1CNC[C@H]2CCCO2)F; c1cc(ccc1CNCC
    2CCCO2)F; Fc1ccc(CNC[CH]2CCCO2)cc1; Fc1c
    cc(CNC[C@H]2CCCO2)cc1    		 1-(4-fluorophenyl)-~{N}-[[(2~{R})-oxolan-2-yl]methyl]methanamine
    15060
    AXT
    CHEMBL1255871
    DB06543
    ZINC000100042059    		 16 C40 H52 O4 InChI=1S/C40H52O4/c1-27(1
    7-13-19-29(3)21-23-33-31(
    5)37(43)35(41)25-39(33,7)
    8)15-11-12-16-28(2)18-14-
    20-30(4)22-24-34-32(6)38(
    44)36(42)26-40(34,9)10/h1
    1-24,35-36,41-42H,25-26H2
    ,1-10H3/b12-11+,17-13+,18
    -14+,23-21+,24-22+,27-15+
    ,28-16+,29-19+,30-20+/t35
    -,36-/m0/s1;
    MQZIGYBFDRPAKN-UWFIBFSHSA-N    		 CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=C
    C=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)
    C)C)C; CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)
    C(=O)[CH](O)CC1(C)C)C=CC=C(C)C=CC2=C(C)C
    (=O)[CH](O)CC2(C)C; CC(=C\C=C\C=C(C)\C=C
    \C=C(C)\C=C\C1=C(C)C(=O)[C@@H](O)CC1(C)C
    )/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O)CC
    2(C)C; O=C2C(=C(\C=C\C(=C\C=C\C(=C\C=C\C
    =C(\C=C\C=C(\C=C\C1=C(C(=O)C(O)CC1(C)C)C
    )C)C)C)C)C(C)(C)CC2O)C; CC1=C(C(C[C@@H](
    C1=O)O)(C)C)\C=C\C(=C\C=C\C(=C\C=C\C=C(/
    C)\C=C\C=C(/C)\C=C\C2=C(C(=O)[C@H](CC2(C
    )C)O)C)\C)\C    		 ASTAXANTHIN;
    3,3'-DIHYDROXY-BETA,BETA-CAROTENE-4,4'-DIONE
    15061
    AXU
    CHEMBL4586512    		 2 C21 H17 N5 O2 InChI=1S/C21H17N5O2/c1-11
    -8-9-15-14(10-11)12(2)19(
    28-15)18-16-17(21(27)24-2
    3-20(16)22)25-26(18)13-6-
    4-3-5-7-13/h3-10H,1-2H3,(
    H2,22,23)(H,24,27);
    PTWNXRVSEAJTJH-UHFFFAOYSA-N    		 Cc1ccc2oc(c(C)c2c1)c3n(nc4C(=O)NN=C(N)c3
    4)c5ccccc5; Cc1ccc2c(c1)c(c(o2)c3c4c(nn3
    c5ccccc5)C(=O)NN=C4N)C    		 4-azanyl-3-(3,5-dimethyl-1-benzofuran-2-yl)-2-phenyl-6~{H}-pyrazolo[3,4-d]pyridazin-7-one
    15062
    AXV
    ZINC000000394716    		 4 C8 H6 N4 InChI=1S/C8H6N4/c9-5-10-8
    -11-6-3-1-2-4-7(6)12-8/h1
    -4H,(H2,10,11,12);
    NYLIXUBOFQIMGV-UHFFFAOYSA-N    		 N#CNc1[nH]c2ccccc2n1; c1ccc2c(c1)[nH]c(n
    2)NC#N    		 1~{H}-benzimidazol-2-ylcyanamide
    15063
    AXW
    CHEMBL1956738
    ZINC000073311288    		 2 C20 H27 F N4 O InChI=1S/C20H27FN4O/c1-14
    -8-17(25-20(22)9-14)10-16
    -12-24-13-19(16)26-7-6-23
    -11-15-4-2-3-5-18(15)21/h
    2-5,8-9,16,19,23-24H,6-7,
    10-13H2,1H3,(H2,22,25)/t1
    6-,19+/m0/s1;
    PMZVISPCVPVOFN-QFBILLFUSA-N    		 Fc1ccccc1CNCCOC2C(CNC2)Cc3nc(N)cc(c3)C;
    Cc1cc(N)nc(C[CH]2CNC[CH]2OCCNCc3ccccc3F)
    c1; Cc1cc(nc(c1)N)CC2CNCC2OCCNCc3ccccc3F
    ; Cc1cc(nc(c1)N)C[C@H]2CNC[C@H]2OCCNCc3c
    cccc3F; Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNC
    c3ccccc3F)c1    		 6-{[(3S,4S)-4-{2-[(2-fluorobenzyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
    15064
    AXX
    CHEMBL379367
    DB07398
    ZINC000000035547    		 2 C13 H16 N2 O2 S InChI=1S/C13H16N2O2S/c14-
    11(16)10-8-3-1-2-4-9(8)18
    -13(10)15-12(17)7-5-6-7/h
    7H,1-6H2,(H2,14,16)(H,15,
    17);
    VATFNEMGBRWLHI-UHFFFAOYSA-N    		 O=C(c1c3c(sc1NC(=O)C2CC2)CCCC3)N; NC(=O)
    c1c(NC(=O)C2CC2)sc3CCCCc13; C1CCc2c(c(c(
    s2)NC(=O)C3CC3)C(=O)N)C1    		 2-[(CYCLOPROPYLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE
    15065
    AXY
    CHEMBL4237252
    ZINC000098208681    		 2 C27 H22 O3 InChI=1S/C27H22O3/c28-27(
    29)26(19-20-11-13-23(14-1
    2-20)21-7-3-1-4-8-21)30-2
    5-17-15-24(16-18-25)22-9-
    5-2-6-10-22/h1-18,26H,19H
    2,(H,28,29)/t26-/m0/s1;
    DGMLYRGMJHVKNC-SANMLTNESA-N    		 c1ccc(cc1)c2ccc(cc2)CC(C(=O)O)Oc3ccc(cc3
    )c4ccccc4; OC(=O)[CH](Cc1ccc(cc1)c2ccccc
    2)Oc3ccc(cc3)c4ccccc4; O=C(O)C(Oc1ccc(cc
    1)c2ccccc2)Cc4ccc(c3ccccc3)cc4; c1ccc(cc
    1)c2ccc(cc2)C[C@@H](C(=O)O)Oc3ccc(cc3)c4
    ccccc4; OC(=O)[C@H](Cc1ccc(cc1)c2ccccc2)
    Oc3ccc(cc3)c4ccccc4    		 (2S)-3-(biphenyl-4-yl)-2-(biphenyl-4-yloxy)propanoic acid
    15066
    AXZ
    ZINC000103532900    		 1 C11 H18 N2 O5 S InChI=1S/C11H18N2O5S/c12-
    6-5-8-1-3-9(4-2-8)19(17,1
    8)13-10(7-14)11(15)16/h1-
    4,10,13-14,17-18H,5-7,12H
    2,(H,15,16)/t10-/m0/s1;
    SQBHFIANGBPIBX-JTQLQIEISA-N    		 c1cc(ccc1CCN)S(NC(CO)C(=O)O)(O)O; NCCc1c
    cc(cc1)[S](O)(O)N[CH](CO)C(O)=O; O=C(O)C
    (NS(O)(O)c1ccc(cc1)CCN)CO; NCCc1ccc(cc1)
    [S](O)(O)N[C@@H](CO)C(O)=O; c1cc(ccc1CCN
    )S(N[C@@H](CO)C(=O)O)(O)O    		 2-{[dihydroxy(4-aminoethylphenyl)-{4}-sulfanyl]amino}-3-hydroxypropanoic acid
    15067
    AY0
    DB08434
    ZINC000033821484    		 0 C12 H14 N O7 P InChI=1S/C12H14NO7P/c1-13
    -11(14)9-8(10(9)12(15)16)
    6-2-4-7(5-3-6)20-21(17,18
    )19/h2-5,8-10H,1H3,(H,13,
    14)(H,15,16)(H2,17,18,19)
    /t8-,9+,10+/m0/s1;
    GIIUHKRUTUSHAB-IVZWLZJFSA-N    		 CNC(=O)C1C(C1C(=O)O)c2ccc(cc2)OP(=O)(O)O
    ; CNC(=O)[C@@H]1[C@@H]([C@H]1C(=O)O)c2cc
    c(cc2)OP(=O)(O)O; CNC(=O)[CH]1[CH]([CH]1
    c2ccc(O[P](O)(O)=O)cc2)C(O)=O; O=C(NC)C2
    C(c1ccc(OP(=O)(O)O)cc1)C2C(=O)O; CNC(=O)
    [C@H]1[C@@H]([C@H]1c2ccc(O[P](O)(O)=O)cc
    2)C(O)=O    		 (1R,2R,3S)-2-(methylcarbamoyl)-3-[4-(phosphonooxy)phenyl]cyclopropanecarboxylic acid
    15068
    AY1
    CHEMBL4287406
    ZINC000140308335    		 1 C27 H38 N2 O9 InChI=1S/C27H38N2O9/c1-6-
    7-8-9-11-19-23(38-25(33)1
    5(2)3)17(5)37-27(35)21(16
    (4)36-26(19)34)29-24(32)1
    8-12-10-13-20(22(18)31)28
    -14-30/h10,12-17,19,21,23
    ,31H,6-9,11H2,1-5H3,(H,28
    ,30)(H,29,32)/t16-,17+,19
    -,21+,23+/m1/s1;
    KHLDVDGEVBRYTL-JABWOZRQSA-N    		 CCCCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)c2cc
    cc(c2O)NC=O)C)OC(=O)C(C)C; CCCCCC[CH]1[C
    H](OC(=O)C(C)C)[CH](C)OC(=O)[CH](NC(=O)c
    2cccc(NC=O)c2O)[CH](C)OC1=O; C(Nc1c(c(cc
    c1)C(=O)NC2C(OC(C(C(C(=O)OC2C)CCCCCC)OC(
    =O)C(C)C)C)=O)O)=O; CCCCCC[C@@H]1[C@H]([
    C@@H](OC(=O)[C@H]([C@H](OC1=O)C)NC(=O)c2
    cccc(c2O)NC=O)C)OC(=O)C(C)C; CCCCCC[C@@H
    ]1[C@@H](OC(=O)C(C)C)[C@H](C)OC(=O)[C@@H
    ](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC1=O    		 [(2R,3S,6S,7R,8R)-3-[(3-formamido-2-oxidanyl-phenyl)carbonylamino]-8-hexyl-2,6-dimethyl-4,9-bis(oxidanylidene)-1,5-dioxonan-7-yl] 2-methylpropanoate
    15069
    AY2    		 4 C25 H23 N3 O4 InChI=1S/C25H23N3O4/c1-4-
    31-23-8-7-17(16(2)29)15-2
    1(23)18-12-19(22-9-10-28(
    3)27-22)14-20(13-18)26-25
    (30)24-6-5-11-32-24/h5-15
    H,4H2,1-3H3,(H,26,30);
    JHSSJXJMVDONGC-UHFFFAOYSA-N    		 CCOc1ccc(cc1c2cc(cc(c2)NC(=O)c3ccco3)c4c
    cn(n4)C)C(=O)C; CCOc1ccc(cc1c2cc(NC(=O)c
    3occc3)cc(c2)c4ccn(C)n4)C(C)=O    		 ~{N}-[3-(5-ethanoyl-2-ethoxy-phenyl)-5-(1-methylpyrazol-3-yl)phenyl]furan-2-carboxamide
    15070
    AY3
    ZINC000012600925    		 1 C16 H11 N O3 InChI=1S/C16H11NO3/c18-15
    -13(12-3-1-2-4-14(12)17-1
    5)9-10-5-7-11(8-6-10)16(1
    9)20/h1-9H,(H,17,18)(H,19
    ,20)/b13-9+;
    YILTUWKDVMACDH-UKTHLTGXSA-N    		 OC(=O)c1ccc(cc1)\C=C2\C(=O)Nc3ccccc23; c
    1ccc2c(c1)C(=Cc3ccc(cc3)C(=O)O)C(=O)N2;
    OC(=O)c1ccc(cc1)C=C2C(=O)Nc3ccccc23; c1c
    cc2c(c1)/C(=C\c3ccc(cc3)C(=O)O)/C(=O)N2    		 4-[(~{E})-(2-oxidanylidene-1~{H}-indol-3-ylidene)methyl]benzoic acid
    15071
    AY4
    ZINC000000140092    		 5 C9 H6 F2 N2 O InChI=1S/C9H6F2N2O/c10-5-
    3-6(8-1-2-12-13-8)9(14)7(
    11)4-5/h1-4,14H,(H,12,13);
    JUXBDWQXPZSIML-UHFFFAOYSA-N    		 c1c[nH]nc1c2cc(cc(c2O)F)F; Oc1c(F)cc(F)c
    c1c2cc[nH]n2; n2ccc(c1cc(F)cc(c1O)F)n2    		 2,4-bis(fluoranyl)-6-(1~{H}-pyrazol-3-yl)phenol
    15072
    AY5
    CHEMBL2431665
    ZINC000096284977    		 1 C20 H17 Cl2 O5 P InChI=1S/C20H17Cl2O5P/c21
    -17-9-8-16(11-18(17)22)19
    (23)15-3-1-2-14(10-15)12-
    4-6-13(7-5-12)20(24)28(25
    ,26)27/h1-11,19-20,23-24H
    ,(H2,25,26,27)/t19-,20-/m
    0/s1;
    KYNFSOSPDJUFDE-PMACEKPBSA-N    		 c1cc(cc(c1)[C@@H](c2ccc(c(c2)Cl)Cl)O)c3c
    cc(cc3)[C@@H](O)P(=O)(O)O; O[CH](c1cccc(
    c1)c2ccc(cc2)[CH](O)[P](O)(O)=O)c3ccc(Cl
    )c(Cl)c3; O[C@@H](c1cccc(c1)c2ccc(cc2)[C
    @@H](O)[P](O)(O)=O)c3ccc(Cl)c(Cl)c3; c1c
    c(cc(c1)C(c2ccc(c(c2)Cl)Cl)O)c3ccc(cc3)C
    (O)P(=O)(O)O    		 [(~{S})-[4-[3-[(~{S})-(3,4-dichlorophenyl)-oxidanyl-methyl]phenyl]phenyl]-oxidanyl-methyl]phosphonic acid
    15073
    AY6
    CHEMBL111
    DB06155
    ZINC000001540228    		 1 C22 H21 Cl3 N4 O InChI=1S/C22H21Cl3N4O/c1-
    14-20(22(30)27-28-11-3-2-
    4-12-28)26-29(19-10-9-17(
    24)13-18(19)25)21(14)15-5
    -7-16(23)8-6-15/h5-10,13H
    ,2-4,11-12H2,1H3,(H,27,30
    );
    JZCPYUJPEARBJL-UHFFFAOYSA-N    		 Cc1c(nn(c2ccc(Cl)cc2Cl)c1c3ccc(Cl)cc3)C(
    =O)NN4CCCCC4; Cc1c(n(nc1C(=O)NN2CCCCC2)c
    3ccc(cc3Cl)Cl)c4ccc(cc4)Cl; n2(c(c(C)c(C
    (=O)NN1CCCCC1)n2)c3ccc(cc3)Cl)c4c(Cl)cc(
    cc4)Cl    		 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide;
    Rimonabant
    15074
    AY7
    CHEMBL4208229
    DB12597
    ZINC000150275965    		 3 C20 H18 Cl F2 N5 O3 InChI=1S/C20H18ClF2N5O3/c
    21-20(22,23)31-15-3-1-13(
    2-4-15)26-19(30)12-9-16(1
    7-5-7-25-27-17)18(24-10-1
    2)28-8-6-14(29)11-28/h1-5
    ,7,9-10,14,29H,6,8,11H2,(
    H,25,27)(H,26,30)/t14-/m1
    /s1;
    VOVZXURTCKPRDQ-CQSZACIVSA-N    		 c1cc(ccc1NC(=O)c2cc(c(nc2)N3CCC(C3)O)c4c
    cn[nH]4)OC(F)(F)Cl; O[C@@H]1CCN(C1)c2ncc
    (cc2c3[nH]ncc3)C(=O)Nc4ccc(OC(F)(F)Cl)cc
    4; O[CH]1CCN(C1)c2ncc(cc2c3[nH]ncc3)C(=O
    )Nc4ccc(OC(F)(F)Cl)cc4; c1cc(ccc1NC(=O)c
    2cc(c(nc2)N3CC[C@H](C3)O)c4ccn[nH]4)OC(F
    )(F)Cl    		 asciminib
    15075
    AY8
    CHEMBL2431708
    ZINC000096284979    		 1 C19 H21 F2 O4 P InChI=1S/C19H21F2O4P/c20-
    19(21,26(23,24)25)15-9-4-
    8-14(12-15)17-11-5-10-16(
    18(17)22)13-6-2-1-3-7-13/
    h4-5,8-13,22H,1-3,6-7H2,(
    H2,23,24,25);
    JUSLBFDSFUTQKT-UHFFFAOYSA-N    		 Oc1c(cccc1c2cccc(c2)C(F)(F)[P](O)(O)=O)C
    3CCCCC3; c1cc(cc(c1)C(F)(F)P(=O)(O)O)c2c
    ccc(c2O)C3CCCCC3    		 [[3-(3-cyclohexyl-2-oxidanyl-phenyl)phenyl]-bis(fluoranyl)methyl]phosphonic acid
    15076
    AY9    		 2 C6 H8 O4 InChI=1S/C6H8O4/c7-2-4-1-
    5(8)6(9)3-10-4/h1,4,7-8H,
    2-3H2/t4-/m0/s1;
    XUKJGZOHRVCEJL-BYPYZUCNSA-N    		 C1C(=O)C(=CC(O1)CO)O; OC[CH]1OCC(=O)C(=C
    1)O; O=C1C(O)=CC(OC1)CO; C1C(=O)C(=C[C@H
    ](O1)CO)O; OC[C@H]1OCC(=O)C(=C1)O    		 Ascopyrone M
    15077
    AYA
    CHEMBL1231115
    DB02518
    ZINC000000114134    		 9 C5 H9 N O3 InChI=1S/C5H9NO3/c1-3(5(8
    )9)6-4(2)7/h3H,1-2H3,(H,6
    ,7)(H,8,9)/t3-/m0/s1;
    KTHDTJVBEPMMGL-VKHMYHEASA-N    		 CC(C(=O)O)NC(=O)C; C[C@H](NC(C)=O)C(O)=O
    ; C[CH](NC(C)=O)C(O)=O; C[C@@H](C(=O)O)N
    C(=O)C; O=C(NC(C(=O)O)C)C    		 N-ACETYLALANINE
    15078
    AYB
    ZINC000058626689    		 1 C20 H32 N7 O10 P InChI=1S/C20H32N7O10P/c1-
    2-7-34-20(31)23-6-4-3-5-1
    1(21)19(30)37-38(32,33)35
    -8-12-14(28)15(29)18(36-1
    2)27-10-26-13-16(22)24-9-
    25-17(13)27/h9-12,14-15,1
    8,28-29H,2-8,21H2,1H3,(H,
    23,31)(H,32,33)(H2,22,24,
    25)/t11-,12+,14+,15+,18+/
    m0/s1;
    FNGSPKAFCIGHDI-URQYDQELSA-N    		 CCCOC(=O)NCCCC[CH](N)C(=O)O[P](O)(=O)OC[
    CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
    ; CCCOC(=O)NCCCC[C@H](N)C(=O)O[P@](O)(=O
    )OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c
    (N)ncnc23; O=C(OCCC)NCCCCC(N)C(=O)OP(=O)
    (O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O; CCCO
    C(=O)NCCCCC(C(=O)OP(=O)(O)OCC1C(C(C(O1)n
    2cnc3c2ncnc3N)O)O)N; CCCOC(=O)NCCCC[C@@H
    ](C(=O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]
    ([C@@H](O1)n2cnc3c2ncnc3N)O)O)N    		 5'-O-[(S)-({(2S)-2-amino-6-[(propoxycarbonyl)amino]hexanoyl}oxy)(hydroxy)phosphoryl]adenosine;
    NE-ALLYLOXYCARBONYL-L-LYSINE-5'-ADENOSINE MONOPHOSPHATE
    15079
    AYC
    CHEMBL1231117
    ZINC000058626709    		 1 C8 H13 N O4 InChI=1S/C8H13NO4/c1-5(9-
    6(2)10)7(11)3-4-8(12)13/h
    5H,3-4H2,1-2H3,(H,9,10)(H
    ,12,13)/t5-/m1/s1;
    QSRUAKBTZTXXLM-RXMQYKEDSA-N    		 C[CH](NC(C)=O)C(=O)CCC(O)=O; CC(C(=O)CCC
    (=O)O)NC(=O)C; C[C@@H](NC(C)=O)C(=O)CCC(
    O)=O; O=C(C(NC(=O)C)C)CCC(=O)O; C[C@H](C
    (=O)CCC(=O)O)NC(=O)C    		 ALAREMYCIN 2;
    (5R)-5-ACETAMIDO-4-OXO-HEXANOIC ACID
    15080
    AYD
    ZINC000103532947    		 2 C11 H20 N4 O7 P2 InChI=1S/C11H20N4O7P2/c1-
    8(13-6-10-7-14-9(2)15-11(
    10)12)4-3-5-21-24(19,20)2
    2-23(16,17)18/h4,7,13H,3,
    5-6H2,1-2H3,(H,19,20)(H2,
    12,14,15)(H2,16,17,18)/b8
    -4+;
    DPGNBHAKLFOOJK-XBXARRHUSA-N    		 Cc1ncc(c(n1)N)CNC(=CCCOP(=O)(O)OP(=O)(O)
    O)C; CC(\NCc1cnc(C)nc1N)=C/CCO[P](O)(=O)
    O[P](O)(O)=O; Cc1ncc(c(n1)N)CN/C(=C/CCO[
    P@@](=O)(O)OP(=O)(O)O)/C; CC(NCc1cnc(C)n
    c1N)=CCCO[P](O)(=O)O[P](O)(O)=O; O=P(O)(
    O)OP(=O)(O)OCC/C=C(/NCc1cnc(nc1N)C)C    		 4-{[(4'-AMINO-2'-METHYLPYRIMIDIN-5'-YL)METHYL]AMINO}PENT-3-ENYL DIPHOSPHATE
    15081
    AYE
    CHEMBL57286
    ZINC000017654097    		 75 C3 H7 N InChI=1S/C3H7N/c1-2-3-4/h
    2H,1,3-4H2;
    VVJKKWFAADXIJK-UHFFFAOYSA-N    		 NCC=C; C=CCN; C=C\CN prop-2-en-1-amine;
    ALLYLAMINE
    15082
    AYG    		 0 C14 H15 N3 O4 InChI=1S/C14H15N3O4/c1-8(
    15)13-16-11(14(21)17(13)7
    -12(19)20)6-9-2-4-10(18)5
    -3-9/h2-6,8,18H,7,15H2,1H
    3,(H,19,20)/b11-6-/t8-/m0
    /s1;
    UMPNJELZAAOGQG-OITNDJBGSA-N    		 C[C@H](N)C1=NC(=C\c2ccc(O)cc2)/C(=O)N1CC
    (O)=O; O=C1C(\N=C(N1CC(=O)O)C(N)C)=C\c2c
    cc(O)cc2; CC(C1=NC(=Cc2ccc(cc2)O)C(=O)N1
    CC(=O)O)N; C[CH](N)C1=NC(=Cc2ccc(O)cc2)C
    (=O)N1CC(O)=O; C[C@@H](C1=N/C(=C\c2ccc(c
    c2)O)/C(=O)N1CC(=O)O)N    		 [(4E)-2-[(1S)-1-AMINOETHYL]-4-(4-HYDROXYBENZYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID;
    PEPTIDE DERIVED CHROMOPHORE
    15083
    AYH
    CHEMBL1093388
    ZINC000044460280    		 3 C29 H47 N3 O4 InChI=1S/C29H47N3O4/c1-6-
    7-16-30-27(35)20(2)17-26(
    34)25(18-22-12-9-8-10-13-
    22)31-28(36)23-14-11-15-2
    4(19-23)29(4,5)32-21(3)33
    /h8-10,12-13,20,23-26,34H
    ,6-7,11,14-19H2,1-5H3,(H,
    30,35)(H,31,36)(H,32,33)/
    t20-,23-,24+,25+,26+/m1/s
    1;
    NGUMIHCAWWHVPZ-MTKOPPBXSA-N    		 CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](Cc1cccc
    c1)NC(=O)[C@@H]2CCC[C@@H](C2)C(C)(C)NC(C
    )=O; CCCCNC(=O)C(C)CC(C(Cc1ccccc1)NC(=O)
    C2CCCC(C2)C(C)(C)NC(=O)C)O; CCCCNC(=O)[C
    @H](C)C[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@@
    H]2CCC[C@@H](C2)C(C)(C)NC(=O)C)O; CCCCNC
    (=O)[CH](C)C[CH](O)[CH](Cc1ccccc1)NC(=O)
    [CH]2CCC[CH](C2)C(C)(C)NC(C)=O    		 (1R,3S)-3-[1-(acetylamino)-1-methylethyl]-N-[(1S,2S,4R)-1-benzyl-5-(butylamino)-2-hydroxy-4-methyl-5-oxopentyl]cyclohexanecarboxamide;
    (1R,3S)-3-(1-Acetylamino-1-methyl-ethyl)-cyclohexanecarboxylic acid ((1S,2S,4R)-1-benzyl-4-butylcarbamoyl-2-hydroxy-pentyl)-amide
    15084
    AYI
    ZINC000044670782    		 2 C22 H32 N5 O9 P InChI=1S/C22H32N5O9P/c1-4
    -10(2)18(22(32)26-13(19(2
    4)29)9-14(23)28)27-21(31)
    17-15(16(17)20(30)25-3)11
    -5-7-12(8-6-11)36-37(33,3
    4)35/h5-8,10,13,15-18H,4,
    9H2,1-3H3,(H2,23,28)(H2,2
    4,29)(H,25,30)(H,26,32)(H
    ,27,31)(H2,33,34,35)/t10-
    ,13-,15-,16+,17+,18-/m0/s
    1;
    TXAWBRUKEBJWOA-LWVFFRLXSA-N    		 CC[CH](C)[CH](NC(=O)[CH]1[CH]([CH]1c2ccc
    (O[P](O)(O)=O)cc2)C(=O)NC)C(=O)N[CH](CC(
    N)=O)C(N)=O; CCC(C)C(C(=O)NC(CC(=O)N)C(=
    O)N)NC(=O)C1C(C1C(=O)NC)c2ccc(cc2)OP(=O)
    (O)O; O=C(NC)C2C(c1ccc(OP(=O)(O)O)cc1)C2
    C(=O)NC(C(=O)NC(C(=O)N)CC(=O)N)C(C)CC; C
    C[C@H](C)[C@H](NC(=O)[C@H]1[C@@H]([C@@H]
    1c2ccc(O[P](O)(O)=O)cc2)C(=O)NC)C(=O)N[C
    @@H](CC(N)=O)C(N)=O; CC[C@H](C)[C@@H](C(
    =O)N[C@@H](CC(=O)N)C(=O)N)NC(=O)[C@@H]1[
    C@H]([C@H]1C(=O)NC)c2ccc(cc2)OP(=O)(O)O    		 (1R,2S,3R,1S',1S")Phosphoric acid mono(4-{2-[1-(1,2-dicarbamoylethylcarbamoyl)-3-carbamoylpropylcarbamoyl]-3-methylcarbamoylcyclopropyl}phenyl) ester
    15085
    AYJ
    ZINC000000574499    		 3 C9 H18 N2 O3 S InChI=1S/C9H18N2O3S/c1-15
    (13,14)11(7-9(10)12)8-5-3
    -2-4-6-8/h8H,2-7H2,1H3,(H
    2,10,12);
    QDBVGTMWMXUNPQ-UHFFFAOYSA-N    		 C[S](=O)(=O)N(CC(N)=O)C1CCCCC1; CS(=O)(=
    O)N(CC(=O)N)C1CCCCC1    		 2-[cyclohexyl(methylsulfonyl)amino]ethanamide
    15086
    AYK    		 1 C26 H41 N O3 InChI=1S/C26H41NO3/c1-17(
    2)27-24(29)16-26(5,30)23-
    13-12-22-19(7-6-14-25(22,
    23)4)9-10-20-15-21(28)11-
    8-18(20)3/h9-10,17,21-23,
    28,30H,3,6-8,11-16H2,1-2,
    4-5H3,(H,27,29)/b19-9+,20
    -10-/t21-,22-,23-,25-,26-
    /m0/s1;
    CSLRSUXCVDRFJS-YDGCZWIRSA-N    		 CC(C)NC(=O)C[C@](C)(O)[C@H]1CC[C@H]2/C(C
    CC[C@]12C)=C/C=C3/C[C@@H](O)CCC3=C; CC(C
    )NC(=O)CC(C)(C1CCC2C1(CCCC2=CC=C3CC(CCC3
    =C)O)C)O; CC(C)NC(=O)C[C](C)(O)[CH]1CC[C
    H]2C(CCC[C]12C)=CC=C3C[CH](O)CCC3=C; CC(
    C)NC(=O)C[C@@](C)([C@H]1CC[C@@H]\2[C@@]1
    (CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C)O
    15087
    AYL
    ZINC000058660528    		 1 C19 H24 N5 O8 P InChI=1S/C19H24N5O8P/c20-
    17-14-18(22-9-21-17)24(10
    -23-14)19-16(27)15(26)13(
    32-19)8-31-33(28,29)30-7-
    1-2-11-3-5-12(25)6-4-11/h
    3-6,9-10,13,15-16,19,25-2
    7H,1-2,7-8H2,(H,28,29)(H2
    ,20,21,22)/t13-,15-,16-,1
    9-/m1/s1;
    AWKHKUUJFJBBRQ-NVQRDWNXSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=
    O)OCCCc4ccc(O)cc4)[C@@H](O)[C@H]3O; c1cc
    (ccc1CCCOP(=O)(O)OCC2C(C(C(O2)n3cnc4c3nc
    nc4N)O)O)O; c1cc(ccc1CCCO[P@](=O)(O)OC[C
    @@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4
    N)O)O)O; Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P
    ](O)(=O)OCCCc4ccc(O)cc4)[CH](O)[CH]3O; O
    =P(OCCCc1ccc(O)cc1)(O)OCC4OC(n3cnc2c(ncn
    c23)N)C(O)C4O    		 5'-O-{(S)-hydroxy[3-(4-hydroxyphenyl)propoxy]phosphoryl}adenosine
    15088
    AYM
    CHEMBL297053
    DB01865
    ZINC000029401008    		 2 C19 H20 N4 O InChI=1S/C19H20N4O/c1-22(
    19(24)10-8-14-7-9-18(20)2
    1-12-14)13-16-11-15-5-3-4
    -6-17(15)23(16)2/h3-12H,1
    3H2,1-2H3,(H2,20,21)/b10-
    8+;
    AKFPMLBVLWZSQX-CSKARUKUSA-N    		 O=C(\C=C\c1ccc(nc1)N)N(C)Cc3cc2ccccc2n3C
    ; Cn1c2ccccc2cc1CN(C)C(=O)C=Cc3ccc(nc3)N
    ; Cn1c2ccccc2cc1CN(C)C(=O)\C=C\c3ccc(nc3
    )N; CN(Cc1cc2ccccc2n1C)C(=O)C=Cc3ccc(N)n
    c3; CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c3ccc(N
    )nc3    		 3-(6-AMINOPYRIDIN-3-YL)-N-METHYL-N-[(1-METHYL-1H-INDOL-2-YL)METHYL]ACRYLAMIDE
    15089
    AYN
    CHEMBL4169491    		 2 C16 H11 F3 N2 O InChI=1S/C16H11F3N2O/c17-
    16(18,19)11-5-3-6-12(9-11
    )21-13-7-2-1-4-10(13)8-14
    (21)15(20)22/h1-9H,(H2,20
    ,22);
    IRJUBZXSBPCNAU-UHFFFAOYSA-N    		 c1ccc2c(c1)cc(n2c3cccc(c3)C(F)(F)F)C(=O)
    N; NC(=O)c1cc2ccccc2n1c3cccc(c3)C(F)(F)F    		 1-[3-(trifluoromethyl)phenyl]indole-2-carboxamide
    15090
    AYO
    CHEMBL4597168    		 4 C26 H29 Cl2 N3 O5 InChI=1S/C26H29Cl2N3O5/c1
    -26(2,3)13-17-12-20(30-35
    -17)25-23(14-4-5-14)24(31
    -36-25)15(6-9-22(33)34)10
    -21(32)29-19-8-7-16(27)11
    -18(19)28/h7-8,11-12,14-1
    5H,4-6,9-10,13H2,1-3H3,(H
    ,29,32)(H,33,34)/t15-/m0/
    s1;
    DGQSIRLZPGLPLS-HNNXBMFYSA-N    		 CC(C)(C)Cc1onc(c1)c2onc([CH](CCC(O)=O)CC
    (=O)Nc3ccc(Cl)cc3Cl)c2C4CC4; CC(C)(C)Cc1
    cc(no1)c2c(c(no2)[C@@H](CCC(=O)O)CC(=O)N
    c3ccc(cc3Cl)Cl)C4CC4; CC(C)(C)Cc1onc(c1)
    c2onc([C@@H](CCC(O)=O)CC(=O)Nc3ccc(Cl)cc
    3Cl)c2C4CC4; CC(C)(C)Cc1cc(no1)c2c(c(no2
    )C(CCC(=O)O)CC(=O)Nc3ccc(cc3Cl)Cl)C4CC4;
    C(=O)(CC(c2c(c(c1noc(CC(C)(C)C)c1)on2)C
    3CC3)CCC(O)=O)Nc4ccc(cc4Cl)Cl    		 (4S)-4-[4'-cyclopropyl-5-(2,2-dimethylpropyl)[3,5'-bi-1,2-oxazol]-3'-yl]-6-[(2,4-dichlorophenyl)amino]-6-oxohexanoic acid
    15091
    AYQ
    ZINC000058661078    		 2 C21 H29 N6 O10 P InChI=1S/C21H29N6O10P/c1-
    25-20(32)16-15(9-2-4-10(5
    -3-9)37-38(34,35)36)17(16
    )21(33)26-11(6-7-13(22)28
    )19(31)27-12(18(24)30)8-1
    4(23)29/h2-5,11-12,15-17H
    ,6-8H2,1H3,(H2,22,28)(H2,
    23,29)(H2,24,30)(H,25,32)
    (H,26,33)(H,27,31)(H2,34,
    35,36)/t11-,12-,15-,16+,1
    7+/m0/s1;
    RYXSIJXAOLAGQV-PASATYPHSA-N    		 CNC(=O)[C@H]1[C@@H]([C@H]1c2ccc(O[P](O)(
    O)=O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@
    @H](CC(N)=O)C(N)=O; CNC(=O)C1C(C1C(=O)NC
    (CCC(=O)N)C(=O)NC(CC(=O)N)C(=O)N)c2ccc(c
    c2)OP(=O)(O)O; O=C(NC)C2C(c1ccc(OP(=O)(O
    )O)cc1)C2C(=O)NC(C(=O)NC(C(=O)N)CC(=O)N)
    CCC(=O)N; CNC(=O)[C@@H]1[C@@H]([C@H]1C(=
    O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)
    C(=O)N)c2ccc(cc2)OP(=O)(O)O; CNC(=O)[CH]
    1[CH]([CH]1c2ccc(O[P](O)(O)=O)cc2)C(=O)N
    [CH](CCC(N)=O)C(=O)N[CH](CC(N)=O)C(N)=O    		 N~2~-({(1R,2R,3S)-2-(methylcarbamoyl)-3-[4-(phosphonooxy)phenyl]cyclopropyl}carbonyl)-D-glutaminyl-D-aspartamide
    15092
    AYR
    CHEMBL43185
    DB12582
    ZINC000001529772    		 2 C17 H19 N O3 InChI=1S/C17H19NO3/c19-17
    (18-10-4-1-5-11-18)7-3-2-
    6-14-8-9-15-16(12-14)21-1
    3-20-15/h2-3,6-9,12H,1,4-
    5,10-11,13H2/b6-2+,7-3+;
    MXXWOMGUGJBKIW-YPCIICBESA-N    		 O=C(/C=C/C=C/c1ccc2OCOc2c1)N3CCCCC3; c1c
    c2c(cc1/C=C/C=C/C(=O)N3CCCCC3)OCO2; O=C(
    C=CC=Cc1ccc2OCOc2c1)N3CCCCC3; C(c2ccc1OC
    Oc1c2)=[C@H]C=[C@H]C(N3CCCCC3)=O; c1cc2c
    (cc1C=CC=CC(=O)N3CCCCC3)OCO2    		 (2E,4E)-5-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)penta-2,4-dien-1-one
    15093
    AYS
    CHEMBL2152572
    ZINC000000481300    		 2 C13 H11 Cl N2 O InChI=1S/C13H11ClN2O/c14-
    9-5-7-10(8-6-9)16-12-4-2-
    1-3-11(12)13(15)17/h1-8,1
    6H,(H2,15,17);
    NHAYLAZTTIMSEA-UHFFFAOYSA-N    		 NC(=O)c1ccccc1Nc2ccc(Cl)cc2; c1ccc(c(c1)
    C(=O)N)Nc2ccc(cc2)Cl    		 2-[(4-chlorophenyl)amino]benzamide
    15094
    AYT
    CHEMBL2036072
    ZINC000084704774    		 1 C27 H44 O2 InChI=1S/C27H44O2/c1-19(2
    )8-6-17-27(5,29)25-15-14-
    24-21(9-7-16-26(24,25)4)1
    1-12-22-18-23(28)13-10-20
    (22)3/h11-12,19,23-25,28-
    29H,3,6-10,13-18H2,1-2,4-
    5H3/b21-11+,22-12-/t23-,2
    4-,25-,26-,27-/m0/s1;
    IQEQEOBGZMEDBQ-LBRHRNEPSA-N    		 CC(C)CCC[C](C)(O)[CH]1CC[CH]2C(CCC[C]12C
    )=CC=C3C[CH](O)CCC3=C; CC(C)CCCC(C)(C1CC
    C2C1(CCCC2=CC=C3CC(CCC3=C)O)C)O; CC(C)CC
    C[C@@](C)([C@H]1CC[C@@H]\2[C@@]1(CCC/C2=
    C\C=C/3\C[C@H](CCC3=C)O)C)O; CC(C)CCC[C@
    ](C)(O)[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=
    C3/C[C@@H](O)CCC3=C    		 (1~{S},3~{Z})-3-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-7~{a}-methyl-1-[(2~{S})-6-methyl-2-oxidanyl-heptan-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol
    15095
    AYU
    ZINC000008551979    		 9 C17 H27 N5 O16 P2 InChI=1S/C17H27N5O16P2/c1
    8-14-7-15(20-3-19-14)22(4
    -21-7)16-11(28)8(25)6(35-
    16)2-34-39(30,31)38-40(32
    ,33)37-17-12(29)9(26)10(2
    7)13(36-17)5(24)1-23/h3-6
    ,8-13,16-17,23-29H,1-2H2,
    (H,30,31)(H,32,33)(H2,18,
    19,20)/t5-,6+,8+,9-,10-,1
    1+,12-,13+,16+,17-/m0/s1;
    KMSFWBYFWSKGGR-DTBZDYEHSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)COP(=O)(O)OP(=O)(O)O[C@H]4[C@H]([
    C@H]([C@@H]([C@H](O4)[C@H](CO)O)O)O)O)O)
    O)N; Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)
    (=O)O[P](O)(=O)O[CH]4O[CH]([CH](O)CO)[CH
    ](O)[CH](O)[CH]4O)[CH](O)[CH]3O; c1nc(c2
    c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O
    )OC4C(C(C(C(O4)C(CO)O)O)O)O)O)O)N; Nc1nc
    nc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P
    ](O)(=O)O[C@@H]4O[C@H]([C@@H](O)CO)[C@@H
    ](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O    		 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2S,3S,4S,5S,6R)-6-[(1S)-1,2-bis(oxidanyl)ethyl]-3,4,5-tris(oxidanyl)oxan-2-yl] hydrogen phosphate
    15096
    AYV
    ZINC000000408628    		 13 C11 H16 N2 O3 InChI=1S/C11H16N2O3/c1-11
    (7-14,8-15)13-10(16)12-9-
    5-3-2-4-6-9/h2-6,14-15H,7
    -8H2,1H3,(H2,12,13,16);
    NLGYHTMGWVQQIL-UHFFFAOYSA-N    		 CC(CO)(CO)NC(=O)Nc1ccccc1 1-[2-methyl-1,3-bis(oxidanyl)propan-2-yl]-3-phenyl-urea
    15097
    AYW
    ZINC000006760790    		 1 C9 H8 O3 InChI=1S/C9H8O3/c1-5-2-6(
    10)3-8-9(5)7(11)4-12-8/h2
    -3,10H,4H2,1H3;
    JANZWCJQQFVOPT-UHFFFAOYSA-N    		 Cc1cc(cc2c1C(=O)CO2)O; Cc1cc(O)cc2OCC(=O
    )c12    		 4-methyl-6-oxidanyl-1-benzofuran-3-one
    15098
    AYX
    CHEMBL1614844    		 2 C13 H12 N4 O5 S InChI=1S/C13H12N4O5S/c14-
    23(21,22)12-6-4-9(5-7-12)
    15-13(18)16-10-2-1-3-11(8
    -10)17(19)20/h1-8H,(H2,14
    ,21,22)(H2,15,16,18);
    MTGVDZIMBQRGPD-UHFFFAOYSA-N    		 O=S(=O)(N)c2ccc(NC(=O)Nc1cccc([N+]([O-])
    =O)c1)cc2; c1cc(cc(c1)[N+](=O)[O-])NC(=O
    )Nc2ccc(cc2)S(=O)(=O)N; N[S](=O)(=O)c1cc
    c(NC(=O)Nc2cccc(c2)[N+]([O-])=O)cc1    		 4-{[(3-nitrophenyl)carbamoyl]amino}benzenesulfonamide
    15099
    AYZ
    CHEMBL4171084    		 2 C19 H15 F3 N2 O4 InChI=1S/C19H15F3N2O4/c20
    -19(21,22)28-14-6-5-12-9-
    16(18(23)27)24(15(12)10-1
    4)13-3-1-2-11(8-13)4-7-17
    (25)26/h1-3,5-6,8-10H,4,7
    H2,(H2,23,27)(H,25,26);
    YOCROJNDVYFOIL-UHFFFAOYSA-N    		 c1cc(cc(c1)n2c3cc(ccc3cc2C(=O)N)OC(F)(F)
    F)CCC(=O)O; NC(=O)c1cc2ccc(OC(F)(F)F)cc2
    n1c3cccc(CCC(O)=O)c3    		 3-[3-[2-aminocarbonyl-6-(trifluoromethyloxy)indol-1-yl]phenyl]propanoic acid
    15100
    AZ0
    ZINC000058626712    		 4 C30 H48 N4 O8 InChI=1S/C30H48N4O8/c1-8-
    41-29(39)25(35)16-26(36)3
    4(17-21(6)7)33-28(38)24(1
    5-20(4)5)31-27(37)23(14-1
    9(2)3)32-30(40)42-18-22-1
    2-10-9-11-13-22/h9-13,19-
    21,23-25,35H,8,14-18H2,1-
    7H3,(H,31,37)(H,32,40)(H,
    33,38)/t23-,24-,25-/m0/s1;
    DDKYUZVIGXLULX-SDHOMARFSA-N    		 O=C(OCC)C(O)CC(=O)N(NC(=O)C(NC(=O)C(NC(=
    O)OCc1ccccc1)CC(C)C)CC(C)C)CC(C)C; CCOC(
    =O)C(CC(=O)N(CC(C)C)NC(=O)C(CC(C)C)NC(=O
    )C(CC(C)C)NC(=O)OCc1ccccc1)O; CCOC(=O)[C
    @H](CC(=O)N(CC(C)C)NC(=O)[C@H](CC(C)C)NC
    (=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)O; CCO
    C(=O)[CH](O)CC(=O)N(CC(C)C)NC(=O)[CH](CC
    (C)C)NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1;
    CCOC(=O)[C@@H](O)CC(=O)N(CC(C)C)NC(=O)[
    C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc
    1ccccc1    		 ethyl (5S,8S,14S)-14-hydroxy-5,8,11-tris(2-methylpropyl)-3,6,9,12-tetraoxo-1-phenyl-2-oxa-4,7,10,11-tetraazapentadecan-15-oate
    15101
    AZ1
    CHEMBL1238
    DB00548
    ZINC000001531036    		 2 C9 H16 O4 InChI=1S/C9H16O4/c10-8(11
    )6-4-2-1-3-5-7-9(12)13/h1
    -7H2,(H,10,11)(H,12,13);
    BDJRBEYXGGNYIS-UHFFFAOYSA-N    		 C(CCCC(=O)O)CCCC(=O)O; O=C(O)CCCCCCCC(=O
    )O; OC(=O)CCCCCCCC(O)=O    		 AZELAIC ACID
    15102
    AZ2
    CHEMBL282686
    DB06536
    ZINC000001550769    		 3 C20 H24 O7 S InChI=1S/C20H24O7S/c1-3-2
    5-19(20(21)22)14-16-6-8-1
    7(9-7-16)26-13-12-15-4-10
    -18(11-5-15)27-28(2,23)24
    /h4-11,19H,3,12-14H2,1-2H
    3,(H,21,22)/t19-/m0/s1;
    CXGTZJYQWSUFET-IBGZPJMESA-N    		 O=S(=O)(Oc1ccc(cc1)CCOc2ccc(cc2)CC(OCC)C
    (=O)O)C; CCO[CH](Cc1ccc(OCCc2ccc(O[S](C)
    (=O)=O)cc2)cc1)C(O)=O; CCO[C@@H](Cc1ccc(
    OCCc2ccc(O[S](C)(=O)=O)cc2)cc1)C(O)=O; C
    COC(Cc1ccc(cc1)OCCc2ccc(cc2)OS(=O)(=O)C)
    C(=O)O; CCO[C@@H](Cc1ccc(cc1)OCCc2ccc(cc
    2)OS(=O)(=O)C)C(=O)O    		 (2S)-2-ETHOXY-3-[4-(2-{4-[(METHYLSULFONYL)OXY]PHENYL}ETHOXY)PHENYL]PROPANOIC ACID;
    AZ 242
    15103
    AZ3
    CHEMBL2206238    		 1 C21 H28 N4 O2 InChI=1S/C21H28N4O2/c22-2
    0(23)16-6-10-18(11-7-16)2
    6-14-4-2-1-3-5-15-27-19-1
    2-8-17(9-13-19)21(24)25/h
    6-13H,1-5,14-15H2,(H3,22,
    23)(H3,24,25);
    IUJKKCRARYRWFG-UHFFFAOYSA-N    		 c1cc(ccc1C(=N)N)OCCCCCCCOc2ccc(cc2)C(=N)
    N; O(c1ccc(cc1)C(=[N@H])N)CCCCCCCOc2ccc(
    C(=[N@H])N)cc2; [H]/N=C(/N)\c1ccc(cc1)OC
    CCCCCCOc2ccc(cc2)/C(=N\[H])/N; NC(=N)c1c
    cc(OCCCCCCCOc2ccc(cc2)C(N)=N)cc1    		 4,4'-[heptane-1,7-diylbis(oxy)]dibenzenecarboximidamide
    15104
    AZ4
    ZINC000098208685    		 2 C19 H23 F4 N7 O5 S InChI=1S/C19H23F4N7O5S/c2
    0-14-7-24-17(25-8-14)2-1-
    15(30(32)13-31)11-36(33,3
    4)29-5-3-28(4-6-29)18-26-
    9-16(10-27-18)35-12-19(21
    ,22)23/h7-10,13,15,32H,1-
    6,11-12H2/t15-/m0/s1;
    BEMGDWJRAZUSRP-HNNXBMFYSA-N    		 ON(C=O)[CH](CCc1ncc(F)cn1)C[S](=O)(=O)N2
    CCN(CC2)c3ncc(OCC(F)(F)F)cn3; ON(C=O)[C@
    @H](CCc1ncc(F)cn1)C[S](=O)(=O)N2CCN(CC2)
    c3ncc(OCC(F)(F)F)cn3; c1c(cnc(n1)N2CCN(C
    C2)S(=O)(=O)C[C@H](CCc3ncc(cn3)F)N(C=O)O
    )OCC(F)(F)F; c1c(cnc(n1)N2CCN(CC2)S(=O)(
    =O)CC(CCc3ncc(cn3)F)N(C=O)O)OCC(F)(F)F;
    O=S(=O)(N2CCN(c1ncc(OCC(F)(F)F)cn1)CC2)C
    C(N(O)C=O)CCc3ncc(F)cn3    		 N-[(2S)-4-(5-fluoropyrimidin-2-yl)-1-({4-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]piperazin-1-yl}sulfonyl)butan-2-yl]-N-hydroxyformamide
    15105
    AZ5
    CHEMBL1231124
    DB12588
    ZINC000058631551    		 2 C14 H14 Cl F N8 InChI=1S/C14H14ClFN8/c1-7
    -3-11(24-23-7)21-13-10(15
    )6-19-14(22-13)20-8(2)12-
    17-4-9(16)5-18-12/h3-6,8H
    ,1-2H3,(H3,19,20,21,22,23
    ,24)/t8-/m0/s1;
    PDOQBOJDRPLBQU-QMMMGPOBSA-N    		 Cc1cc([nH]n1)Nc2c(cnc(n2)N[C@@H](C)c3ncc
    (cn3)F)Cl; C[C@H](Nc1ncc(Cl)c(Nc2[nH]nc(
    C)c2)n1)c3ncc(F)cn3; Fc1cnc(nc1)C(Nc3nc(
    Nc2cc(nn2)C)c(Cl)cn3)C; Cc1cc([nH]n1)Nc2
    c(cnc(n2)NC(C)c3ncc(cn3)F)Cl; C[CH](Nc1n
    cc(Cl)c(Nc2[nH]nc(C)c2)n1)c3ncc(F)cn3    		 5-CHLORO-N2-[(1S)-1-(5-FLUOROPYRIMIDIN-2-YL)ETHYL]-N4-(5-METHYL-1H-PYRAZOL-3-YL)PYRIMIDINE-2,4-DIAMINE
    15106
    AZ6
    CHEMBL2409696
    ZINC000096273612    		 2 C21 H23 N7 O5 S InChI=1S/C21H23N7O5S/c1-2
    1(18(29)25-20(30)26-21)14
    -34(31,32)28-7-5-27(6-8-2
    8)19-23-11-17(12-24-19)33
    -13-16-4-2-3-15(9-16)10-2
    2/h2-4,9,11-12H,5-8,13-14
    H2,1H3,(H2,25,26,29,30)/t
    21-/m1/s1;
    PKCWEIUDUFDFAG-OAQYLSRUSA-N    		 C[C@]1(C[S](=O)(=O)N2CCN(CC2)c3ncc(OCc4c
    ccc(c4)C#N)cn3)NC(=O)NC1=O; CC1(C(=O)NC(
    =O)N1)CS(=O)(=O)N2CCN(CC2)c3ncc(cn3)OCc4
    cccc(c4)C#N; C[C@]1(C(=O)NC(=O)N1)CS(=O)
    (=O)N2CCN(CC2)c3ncc(cn3)OCc4cccc(c4)C#N;
    C[C]1(C[S](=O)(=O)N2CCN(CC2)c3ncc(OCc4c
    ccc(c4)C#N)cn3)NC(=O)NC1=O; O=S(=O)(N3CC
    N(c2ncc(OCc1cccc(C#N)c1)cn2)CC3)CC4(C(=O
    )NC(=O)N4)C    		 3-[({2-[4-({[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methyl}sulfonyl)piperazin-1-yl]pyrimidin-5-yl}oxy)methyl]benzonitrile
    15107
    AZ7
    ZINC000072116819    		 2 C17 H13 Cl3 N2 O2 InChI=1S/C17H13Cl3N2O2/c1
    8-11-3-1-9(2-4-11)10(6-16
    (23)24)5-15-21-14-8-12(19
    )7-13(20)17(14)22-15/h1-4
    ,7-8,10H,5-6H2,(H,21,22)(
    H,23,24)/t10-/m0/s1;
    WMLLAHSMFYNLLO-JTQLQIEISA-N    		 OC(=O)C[CH](Cc1[nH]c2c(Cl)cc(Cl)cc2n1)c3
    ccc(Cl)cc3; c1cc(ccc1[C@@H](Cc2[nH]c3c(n
    2)cc(cc3Cl)Cl)CC(=O)O)Cl; c1cc(ccc1C(Cc2
    [nH]c3c(n2)cc(cc3Cl)Cl)CC(=O)O)Cl; OC(=O
    )C[C@H](Cc1[nH]c2c(Cl)cc(Cl)cc2n1)c3ccc(
    Cl)cc3; Clc1ccc(cc1)C(CC(=O)O)Cc3nc2cc(C
    l)cc(Cl)c2n3    		 (3S)-3-(4-CHLOROPHENYL)-4-(5,7-DICHLORO-1H-BENZIMIDAZOL-2-YL)BUTANOIC ACID
    15108
    AZ8
    ZINC000001704493    		 4 C5 H3 N5 O2 InChI=1S/C5H3N5O2/c11-4-2
    -3(8-5(12)9-4)10-7-1-6-2/
    h1H,(H2,8,9,10,11,12);
    IDJLTUNWTSUIHO-UHFFFAOYSA-N    		 c12c(ncnn1)C(=O)NC(=O)N2; O=C1NC(=O)c2nc
    nnc2N1; c1nc2c(nn1)NC(=O)NC2=O    		 pyrimido[5,4-e][1,2,4]triazine-5,7(6H,8H)-dione;
    1,6-didemethyltoxoflavin
    15109
    AZ9
    CHEMBL1703515
    ZINC000018272248    		 1 C6 H5 N5 O2 InChI=1S/C6H5N5O2/c1-11-5
    (12)3-4(9-6(11)13)10-8-2-
    7-3/h2H,1H3,(H,9,10,13);
    ZLLAXLPOOMLVRF-UHFFFAOYSA-N    		 CN1C(=O)Nc2nncnc2C1=O; c21nncnc1C(N(C)C(
    N2)=O)=O; CN1C(=O)c2c(nncn2)NC1=O    		 6-methylpyrimido[5,4-e][1,2,4]triazine-5,7(6H,8H)-dione;
    1-demethyltoxoflavin
    15110
    AZA
    CHEMBL219341
    DB01875
    ZINC000018123155    		 196 C4 H3 N5 O2 InChI=1S/C4H3N5O2/c10-3-1
    -2(8-9-7-1)5-4(11)6-3/h(H
    3,5,6,7,8,9,10,11);
    KVGVQTOQSNJTJI-UHFFFAOYSA-N    		 O=C1NC(=O)c2nn[nH]c2N1; c12c([nH]nn1)NC(
    =O)NC2=O; O=C2Nc1nnnc1C(=O)N2    		 8-AZAXANTHINE
    15111
    AZB
    ZINC000095921003    		 2 C15 H16 N2 O InChI=1S/C15H16N2O/c1-11(
    2)12-3-5-13(6-4-12)16-17-
    14-7-9-15(18)10-8-14/h3-1
    1,18H,1-2H3/b17-16+;
    NQJVTPMZGHHWGR-WUKNDPDISA-N    		 CC(C)c1ccc(cc1)N=Nc2ccc(cc2)O; CC(C)c1cc
    c(cc1)N=Nc2ccc(O)cc2; CC(C)c1ccc(cc1)/N=
    N/c2ccc(cc2)O; N(=N/c1ccc(O)cc1)\c2ccc(c
    c2)C(C)C    		 4-{(E)-[4-(propan-2-yl)phenyl]diazenyl}phenol
    15112
    AZC
    CHEMBL443455
    DB03218
    ZINC000005855499    		 1 C9 H16 N2 O7 InChI=1S/C9H16N2O7/c1-3(1
    3)10-9(17)11-8-7(16)6(15)
    5(14)4(2-12)18-8/h4-8,12,
    14-16H,2H2,1H3,(H2,10,11,
    13,17)/t4-,5-,6+,7-,8-/m1
    /s1;
    UQKBNLXZEGBQAF-JAJWTYFOSA-N    		 CC(=O)NC(=O)N[C@H]1[C@@H]([C@H]([C@@H]([
    C@H](O1)CO)O)O)O; CC(=O)NC(=O)N[C@@H]1O[
    C@H](CO)[C@@H](O)[C@H](O)[C@H]1O; O=C(NC
    1OC(C(O)C(O)C1O)CO)NC(=O)C; CC(=O)NC(=O)
    N[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O; CC(
    =O)NC(=O)NC1C(C(C(C(O1)CO)O)O)O    		 N-(acetylcarbamoyl)-beta-D-glucopyranosylamine;
    N-ACETYL-N'-BETA-D-GLUCOPYRANOSYL UREA;
    N-(acetylcarbamoyl)-beta-D-glucosylamine;
    N-(acetylcarbamoyl)-D-glucosylamine;
    N-(acetylcarbamoyl)-glucosylamine
    15113
    AZD
    DB04542
    ZINC000012504398    		 3 C10 H15 N5 O10 P2 InChI=1S/C10H15N5O10P2/c1
    -5-3-15(10(17)12-9(5)16)8
    -2-6(13-14-11)7(24-8)4-23
    -27(21,22)25-26(18,19)20/
    h3,6-8H,2,4H2,1H3,(H,21,2
    2)(H,12,16,17)(H2,18,19,2
    0)/t6-,7+,8+/m0/s1;
    QOYVAFWJURKBJG-XLPZGREQSA-N    		 CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](C
    O[P@@](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O;
    O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C
    (=C1)C)CC2/N=[N+]=[N-]; CC1=CN(C(=O)NC1=
    O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)O)N=[N+]=
    [N-]; CC1=CN([CH]2C[CH](N=[N+]=[N-])[CH]
    (CO[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O;
    CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O
    2)CO[P@](=O)(O)OP(=O)(O)O)N=[N+]=[N-]    		 3'-AZIDO-3'-DEOXYTHYMIDINE-5'-DIPHOSPHATE
    15114
    AZE
    CHEMBL67791    		 2 C20 H30 InChI=1S/C20H30/c1-7-16(2
    )10-8-11-17(3)13-14-19-18
    (4)12-9-15-20(19,5)6/h7-8
    ,10-11,13-14H,9,12,15H2,1
    -6H3/b10-8+,14-13+,16-7+,
    17-11+;
    IDMGVRDNZFQORW-JWBAUCAFSA-N    		 C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(CCCC1(C)C
    )C; CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C;
    CC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C; C/
    C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C;
    C(/C1=C(CCCC1(C)C)C)=C\C(=C\C=C\C(=C\C)C
    )C    		 ALL-TRANS AXEROPHTHENE
    15115
    AZF    		 2 C5 H12 N2 O3 InChI=1S/C5H12N2O3/c8-2-3
    -5(10)4(9)1-6-7-3/h3-10H,
    1-2H2/t3-,4-,5-/m1/s1;
    PPPMSBCQTLJPKM-UOWFLXDJSA-N    		 C1[C@H]([C@@H]([C@H](NN1)CO)O)O; C1C(C(C
    (NN1)CO)O)O; OC[C@H]1NNC[C@@H](O)[C@@H]1
    O; OC1C(NNCC1O)CO; OC[CH]1NNC[CH](O)[CH]
    1O    		 AZAFAGOMINE
    15116
    AZG
    CHEMBL374107
    DB01667
    ZINC000096321491    		 9 C4 H4 N6 O InChI=1S/C4H4N6O/c5-4-6-2
    -1(3(11)7-4)8-10-9-2/h(H4
    ,5,6,7,8,9,10,11);
    LPXQRXLUHJKZIE-UHFFFAOYSA-N    		 c12c(nc(nc1O)N)nn[nH]2; n1c(O)c2c(nc1N)n
    nn2; Nc1nc(O)c2[nH]nnc2n1    		 5-AMINO-1H-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-7-OL;
    8-AZAGUANINE
    15117
    AZH
    ZINC000098208686    		 0 C4 H9 N4 O2 InChI=1S/C4H8N4O2/c5-3(4(
    9)10)1-2-7-8-6/h3,6H,1-2,
    5H2/p+1/t3-/m0/s1;
    ZYCQYIKWMNNPJE-VKHMYHEASA-O    		 N[C@@H](CCN=[N+]=N)C(O)=O; N[CH](CCN=[N+
    ]=N)C(O)=O; C(CN=[N+]=N)C(C(=O)O)N; C(CN
    =[N+]=N)[C@@H](C(=O)O)N; O=C(O)C(N)CC\N=
    [N+]=[N@H]    		 AZIDOHOMOALANINE
    15118
    AZI
    CHEMBL79455    		 441 N3 InChI=1S/N3/c1-3-2/q-1;
    IVRMZWNICZWHMI-UHFFFAOYSA-N    		 [N-]=[N+]=[N-] AZIDE ION
    15119
    AZJ
    CHEMBL2419490
    ZINC000096283078    		 1 C23 H26 N4 O5 S InChI=1S/C23H26N4O5S/c1-3
    -32-23(29)20-13-19(14-24)
    21(25-16(20)2)27-11-9-18(
    10-12-27)22(28)26-33(30,3
    1)15-17-7-5-4-6-8-17/h4-8
    ,13,18H,3,9-12,15H2,1-2H3
    ,(H,26,28);
    NEMHKCNXXRQYRF-UHFFFAOYSA-N    		 CCOC(=O)c1cc(c(nc1C)N2CCC(CC2)C(=O)NS(=O
    )(=O)Cc3ccccc3)C#N; CCOC(=O)c1cc(C#N)c(n
    c1C)N2CCC(CC2)C(=O)N[S](=O)(=O)Cc3ccccc3
    ; O=S(=O)(NC(=O)C2CCN(c1nc(c(C(=O)OCC)cc
    1C#N)C)CC2)Cc3ccccc3    		 ethyl 6-{4-[(benzylsulfonyl)carbamoyl]piperidin-1-yl}-5-cyano-2-methylpyridine-3-carboxylate
    15120
    AZK
    ZINC000058631553    		 0 C6 H14 N4 O InChI=1S/C6H14N4O/c7-6(5-
    11)3-1-2-4-9-10-8/h6,11H,
    1-5,7H2/t6-/m0/s1;
    RZPRHTBHWVNFLM-LURJTMIESA-N    		 N[CH](CO)CCCCN=[N+]=[N-]; C(CCN=[N+]=[N-
    ])CC(CO)N; C(CCN=[N+]=[N-])C[C@@H](CO)N;
    N[C@H](CO)CCCCN=[N+]=[N-]; [N-]=[N+]=N/
    CCCCC(N)CO    		 (S)-2-AMINO-6-AZIDOHEXANOIC ACID;
    EPSILON-AZIDO-LYSINE
    15121
    AZL
    DB07400
    ZINC000003870519    		 1 C21 H33 N5 O4 InChI=1S/C21H33N5O4/c1-2-
    30-21(29)24-17(15-16-9-4-
    3-5-10-16)20(28)26-14-8-1
    1-18(26)19(27)25-23-13-7-
    6-12-22/h3-5,9-10,17-18,2
    3H,2,6-8,11-15,22H2,1H3,(
    H,24,29)(H,25,27)/t17-,18
    +/m1/s1;
    AEHSFPPTWRQOFS-MSOLQXFVSA-N    		 CCOC(=O)NC(Cc1ccccc1)C(=O)N2CCCC2C(=O)NN
    CCCCN; CCOC(=O)N[C@H](Cc1ccccc1)C(=O)N2C
    CC[C@H]2C(=O)NNCCCCN; CCOC(=O)N[CH](Cc1c
    cccc1)C(=O)N2CCC[CH]2C(=O)NNCCCCN; O=C(N
    NCCCCN)C2N(C(=O)C(NC(=O)OCC)Cc1ccccc1)CC
    C2    		 1-ETHOXYCARBONYL-D-PHE-PRO-2(4-AMINOBUTYL)HYDRAZINE
    15122
    AZM
    CHEMBL20
    DB00819
    ZINC000003813042    		 95 C4 H6 N4 O3 S2 InChI=1S/C4H6N4O3S2/c1-2(
    9)6-3-7-8-4(12-3)13(5,10)
    11/h1H3,(H2,5,10,11)(H,6,
    7,9);
    BZKPWHYZMXOIDC-UHFFFAOYSA-N    		 CC(=O)Nc1nnc(s1)S(=O)(=O)N; CC(=O)Nc1sc(
    nn1)[S](N)(=O)=O; O=S(=O)(c1nnc(s1)NC(=O
    )C)N    		 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE
    15123
    AZN
    CHEMBL1206015
    ZINC000003875857    		 20 C14 H8 O7 S InChI=1S/C14H8O7S/c15-11-
    6-3-1-2-4-7(6)12(16)10-8(
    11)5-9(22(19,20)21)13(17)
    14(10)18/h1-5,17-18H,(H,1
    9,20,21);
    JKYKXTRKURYNGW-UHFFFAOYSA-N    		 Oc1c(O)c(cc2C(=O)c3ccccc3C(=O)c12)[S](O)
    (=O)=O; c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)
    O)O)S(=O)(=O)O; O=S(=O)(O)c3cc2C(=O)c1cc
    ccc1C(=O)c2c(O)c3O    		 ALIZARIN RED
    15124
    AZO
    CHEMBL230001
    DB07401
    ZINC000013827839    		 6 C22 H17 N3 O5 InChI=1S/C22H17N3O5/c1-27
    -13-17(22(26)28-2)16-8-4-
    6-10-19(16)30-21-11-20(24
    -14-25-21)29-18-9-5-3-7-1
    5(18)12-23/h3-11,13-14H,1
    -2H3/b17-13+;
    WFDXOXNFNRHQEC-GHRIWEEISA-N    		 CO\C=C(/c1ccccc1Oc2cc(ncn2)Oc3ccccc3C#N)
    \C(=O)OC; COC=C(C(=O)OC)c1ccccc1Oc2cc(Oc
    3ccccc3C#N)ncn2; CO\C=C(C(=O)OC)/c1ccccc
    1Oc2cc(Oc3ccccc3C#N)ncn2; O=C(OC)\C(=C\O
    C)c3ccccc3Oc2ncnc(Oc1c(C#N)cccc1)c2; COC
    =C(c1ccccc1Oc2cc(ncn2)Oc3ccccc3C#N)C(=O)
    OC    		 METHYL (2Z)-2-(2-{[6-(2-CYANOPHENOXY)PYRIMIDIN-4-YL]OXY}PHENYL)-3-METHOXYACRYLATE;
    AZOXYSTROBIN
    15125
    AZP
    ZINC000024735038    		 4 C32 H43 N5 O9 InChI=1S/C32H43N5O9/c1-4-
    45-31(43)26(38)19-28(40)3
    7(16-15-27(33)39)36-30(42
    )25(18-22-11-7-5-8-12-22)
    34-29(41)24(17-21(2)3)35-
    32(44)46-20-23-13-9-6-10-
    14-23/h5-14,21,24-26,38H,
    4,15-20H2,1-3H3,(H2,33,39
    )(H,34,41)(H,35,44)(H,36,
    42)/t24-,25-,26-/m0/s1;
    IKHWYRGVVLWKMO-GSDHBNRESA-N    		 CCOC(=O)[C@H](CC(=O)N(CCC(=O)N)NC(=O)[C@
    H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OC
    c2ccccc2)O; CCOC(=O)[CH](O)CC(=O)N(CCC(N
    )=O)NC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CC(C
    )C)NC(=O)OCc2ccccc2; CCOC(=O)[C@@H](O)CC
    (=O)N(CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(
    =O)[C@H](CC(C)C)NC(=O)OCc2ccccc2; O=C(OC
    C)C(O)CC(=O)N(NC(=O)C(NC(=O)C(NC(=O)OCc1
    ccccc1)CC(C)C)Cc2ccccc2)CCC(=O)N; CCOC(=
    O)C(CC(=O)N(CCC(=O)N)NC(=O)C(Cc1ccccc1)N
    C(=O)C(CC(C)C)NC(=O)OCc2ccccc2)O    		 (5S,8S,14R)-ETHYL 11-(3-AMINO-3-OXOPROPYL)-8-BENZYL-14-HYDROXY-5-ISOBUTYL-3,6,9,12-TETRAOXO-1-PHENYL-2-OXA-4,7,10,11-TETRAAZAPENTADECAN-15-OATE
    15126
    AZQ
    ZINC000002019585    		 7 C16 H20 N4 O2 InChI=1S/C16H20N4O2/c1-5-
    6-11-14(21)19-13-9-10(2)7
    -8-12(13)17-16(18(3)4)20(
    19)15(11)22/h7-9,11H,5-6H
    2,1-4H3/t11-/m0/s1;
    MPHPHYZQRGLTBO-NSHDSACASA-N    		 CCCC1C(=O)N2c3cc(ccc3N=C(N2C1=O)N(C)C)C;
    CCC[CH]1C(=O)N2N(C1=O)C(=Nc3ccc(C)cc23)
    N(C)C; CCC[C@H]1C(=O)N2N(C1=O)C(=Nc3ccc(
    C)cc23)N(C)C    		 AZAPROPAZONE
    15127
    AZR
    ZINC000015542371    		 14 C13 H19 N5 O8 S2 InChI=1S/C13H19N5O8S2/c1-
    6(18-28(23,24)25)7(4-19)1
    5-10(20)9(8-5-27-12(14)16
    -8)17-26-13(2,3)11(21)22/
    h4-7,18H,1-3H3,(H2,14,16)
    (H,15,20)(H,21,22)(H,23,2
    4,25)/b17-9-/t6-,7+/m0/s1;
    OEVQTUTXOVDNJO-GEEOIBTQSA-N    		 C[C@@H]([C@@H](C=O)NC(=O)/C(=N\OC(C)(C)C
    (=O)O)/c1csc(n1)N)NS(=O)(=O)O; C[CH](N[S
    ](O)(=O)=O)[CH](NC(=O)C(=NOC(C)(C)C(O)=O
    )c1csc(N)n1)C=O; O=S(=O)(O)NC(C)C(C=O)NC
    (=O)C(=N\OC(C(=O)O)(C)C)/c1nc(sc1)N; CC(
    C(C=O)NC(=O)C(=NOC(C)(C)C(=O)O)c1csc(n1)
    N)NS(=O)(=O)O; C[C@H](N[S](O)(=O)=O)[C@H
    ](NC(=O)\C(=N/OC(C)(C)C(O)=O)c1csc(N)n1)
    C=O    		 2-({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-{[(2S,3S)-1-oxo-3-(sulfoamino)butan-2-yl]amino}ethylidene]amino}oxy)-2-methylpropanoic acid;
    AZTREONAM, open form
    15128
    AZS
    CHEMBL1095699
    ZINC000003977741    		 5 C5 H7 N3 O4 InChI=1S/C5H7N3O4/c6-3(5(
    10)11)2-12-4(9)1-8-7/h1,3
    H,2,6H2,(H,10,11)/t3-/m0/
    s1;
    MZZGOOYMKKIOOX-VKHMYHEASA-N    		 N[CH](COC(=O)C=[N+]=[N-])C(O)=O; C(C(C(=
    O)O)N)OC(=O)C=[N+]=[N-]; O=C(OCC(N)C(=O)
    O)\C=[N+]=[N-]; C([C@@H](C(=O)O)N)OC(=O)
    C=[N+]=[N-]; N[C@@H](COC(=O)C=[N+]=[N-])
    C(O)=O    		 O-DIAZOACETYL-L-SERINE;
    ASASERINE
    15129
    AZT
    CHEMBL193952
    ZINC000013455082    		 5 C10 H16 N5 O13 P3 InChI=1S/C10H16N5O13P3/c1
    -5-3-15(10(17)12-9(5)16)8
    -2-6(13-14-11)7(26-8)4-25
    -30(21,22)28-31(23,24)27-
    29(18,19)20/h3,6-8H,2,4H2
    ,1H3,(H,21,22)(H,23,24)(H
    ,12,16,17)(H2,18,19,20)/t
    6-,7+,8+/m0/s1;
    GLWHPRRGGYLLRV-XLPZGREQSA-N    		 CC1=CN([CH]2C[CH](N=[N+]=[N-])[CH](CO[P]
    (O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)N
    C1=O; CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O
    )(O)OP(=O)(O)OP(=O)(O)O)N=[N+]=[N-]; CC1
    =CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO
    [P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)N=[N+]
    =[N-]; CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[
    C@@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)
    (O)=O)O2)C(=O)NC1=O; O=P(O)(O)OP(=O)(O)O
    P(=O)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2\
    N=[N+]=[N-]    		 3'-AZIDO-3'-DEOXYTHYMIDINE-5'-TRIPHOSPHATE
    15130
    AZU
    CHEMBL3185755
    ZINC000095665430    		 1 C10 H15 N3 O4 S InChI=1S/C10H15N3O4S/c1-1
    0(2,3)5-17-6(14)4-18-8-7(
    15)11-9(16)13-12-8/h4-5H2
    ,1-3H3,(H2,11,13,15,16);
    HHKUCSHMOMLQAX-UHFFFAOYSA-N    		 CC(C)(C)COC(=O)CSC1=NNC(=O)NC1=O 2,2-dimethylpropyl 2-[[3,5-bis(oxidanylidene)-2~{H}-1,2,4-triazin-6-yl]sulfanyl]ethanoate
    15131
    AZV
    CHEMBL1614845
    ZINC000064746502    		 2 C26 H31 F3 N4 O4 S InChI=1S/C26H31F3N4O4S/c1
    -14(2)23(26(36)37)32-18-5
    -3-15(4-6-18)13-31-24(35)
    25-33(7-8-38-25)22(34)11-
    17(30)9-16-10-20(28)21(29
    )12-19(16)27/h3-6,10,12,1
    4,17,23,25,32H,7-9,11,13,
    30H2,1-2H3,(H,31,35)(H,36
    ,37)/t17-,23-,25-/m1/s1;
    ZUNWVBNRQTWJFD-WQWSHVPRSA-N    		 O=C(NCc1ccc(NC(C(=O)O)C(C)C)cc1)C3SCCN3C
    (=O)CC(N)Cc2cc(F)c(F)cc2F; CC(C)C(C(=O)O
    )Nc1ccc(cc1)CNC(=O)C2N(CCS2)C(=O)CC(Cc3c
    c(c(cc3F)F)F)N; CC(C)[C@H](C(=O)O)Nc1ccc
    (cc1)CNC(=O)C2N(CCS2)C(=O)C[C@@H](Cc3cc(
    c(cc3F)F)F)N; CC(C)[CH](Nc1ccc(CNC(=O)[C
    H]2SCCN2C(=O)C[CH](N)Cc3cc(F)c(F)cc3F)cc
    1)C(O)=O; CC(C)[C@@H](Nc1ccc(CNC(=O)[C@H
    ]2SCCN2C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)cc
    1)C(O)=O    		 N-(4-{[({(2R)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidin-2-yl}carbonyl)amino]methyl}phenyl)-D-valine
    15132
    AZW
    ZINC000263621126    		 0 C14 H15 N2 O5 P InChI=1S/C14H15N2O5P/c17-
    9-11-1-5-13(6-2-11)15-16-
    14-7-3-12(4-8-14)10-21-22
    (18,19)20/h1-8,17H,9-10H2
    ,(H2,18,19,20)/b16-15+;
    VKJQDDQQGBKCEZ-FOCLMDBBSA-N    		 P(O)(OCc1ccc(cc1)\N=N\c2ccc(cc2)CO)(O)=O
    ; c1cc(ccc1CO)/N=N/c2ccc(cc2)COP(=O)(O)O
    ; OCc1ccc(cc1)N=Nc2ccc(CO[P](O)(O)=O)cc2
    ; c1cc(ccc1CO)N=Nc2ccc(cc2)COP(=O)(O)O    		 4-{(E)-[4-(hydroxymethyl)phenyl]diazenyl}benzyl dihydrogen phosphate
    15133
    AZX
    CHEMBL1231132
    DB07403
    ZINC000001547088    		 1 C19 H18 Cl F3 N2 O5 S InChI=1S/C19H18ClF3N2O5S/
    c1-18(28,19(21,22)23)17(2
    7)24-15-9-8-13(10-14(15)2
    0)31(29,30)12-6-4-11(5-7-
    12)16(26)25(2)3/h4-10,28H
    ,1-3H3,(H,24,27)/t18-/m1/
    s1;
    DTDZLJHKVNTQGZ-GOSISDBHSA-N    		 CN(C)C(=O)c1ccc(cc1)[S](=O)(=O)c2ccc(NC(
    =O)[C](C)(O)C(F)(F)F)c(Cl)c2; CN(C)C(=O)
    c1ccc(cc1)[S](=O)(=O)c2ccc(NC(=O)[C@@](C
    )(O)C(F)(F)F)c(Cl)c2; CC(C(=O)Nc1ccc(cc1
    Cl)S(=O)(=O)c2ccc(cc2)C(=O)N(C)C)(C(F)(F
    )F)O; C[C@@](C(=O)Nc1ccc(cc1Cl)S(=O)(=O)
    c2ccc(cc2)C(=O)N(C)C)(C(F)(F)F)O; Clc1cc
    (ccc1NC(=O)C(O)(C)C(F)(F)F)S(=O)(=O)c2cc
    c(C(=O)N(C)C)cc2    		 4-[(3-CHLORO-4-{[(2R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANOYL]AMINO}PHENYL)SULFONYL]-N,N-DIMETHYLBENZAMIDE
    15134
    AZY    		 1 C9 H10 N4 O3 InChI=1S/C9H10N4O3/c10-6(
    9(15)16)3-5-1-2-8(14)7(4-
    5)12-13-11/h1-2,4,6,14H,3
    ,10H2,(H,15,16)/t6-/m0/s1;
    VGCRDUSYLLNJSS-LURJTMIESA-N    		 c1cc(c(cc1CC(C(=O)O)N)N=[N+]=[N-])O; N[C
    H](Cc1ccc(O)c(c1)N=[N+]=[N-])C(O)=O; O=C
    (O)C(N)Cc1ccc(O)c(\N=[N+]=[N-])c1; c1cc(
    c(cc1C[C@@H](C(=O)O)N)N=[N+]=[N-])O; N[C
    @@H](Cc1ccc(O)c(c1)N=[N+]=[N-])C(O)=O    		 3-AZIDO-L-TYROSINE
    15135
    AZZ
    CHEMBL129
    DB00495
    ZINC000003779042    		 9 C10 H13 N5 O4 InChI=1S/C10H13N5O4/c1-5-
    3-15(10(18)12-9(5)17)8-2-
    6(13-14-11)7(4-16)19-8/h3
    ,6-8,16H,2,4H2,1H3,(H,12,
    17,18)/t6-,7+,8+/m0/s1;
    HBOMLICNUCNMMY-XLPZGREQSA-N    		 O=C1NC(=O)N(C=C1C)C2OC(C(\N=[N+]=[N-])C2
    )CO; CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@
    H](O2)CO)N=[N+]=[N-]; CC1=CN([CH]2C[CH](
    N=[N+]=[N-])[CH](CO)O2)C(=O)NC1=O; CC1=C
    N(C(=O)NC1=O)C2CC(C(O2)CO)N=[N+]=[N-]; C
    C1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO
    )O2)C(=O)NC1=O    		 3'-azido-3'-deoxythymidine;
    Azidothymidine;
    Zidovudine
    15136
    B00
    CHEMBL2169926
    ZINC000095553844    		 1 C14 H15 N3 O InChI=1S/C14H15N3O/c1-17-
    13(18)8-12(16-14(17)15)11
    -7-10(11)9-5-3-2-4-6-9/h2
    -6,8,10-11H,7H2,1H3,(H2,1
    5,16)/t10-,11-/m0/s1;
    VTVXXFGROBMFAL-QWRGUYRKSA-N    		 CN1C(=NC(=CC1=O)[CH]2C[CH]2c3ccccc3)N; C
    N1C(=O)C=C(N=C1N)C2CC2c3ccccc3; CN1C(=O)
    C=C(N=C1N)[C@H]2C[C@H]2c3ccccc3; CN1C(=N
    C(=CC1=O)[C@H]2C[C@H]2c3ccccc3)N; O=C1C=
    C(N=C(N)N1C)C3CC3c2ccccc2    		 2-amino-3-methyl-6-[(1S,2R)-2-phenylcyclopropyl]pyrimidin-4(3H)-one
    15137
    B01
    ZINC000095920843    		 1 C20 H23 Cl N4 O2 InChI=1S/C20H23ClN4O2/c21
    -15-8-9-23-16(12-15)13-24
    -19(26)18-7-4-10-25(18)20
    (27)17(22)11-14-5-2-1-3-6
    -14/h1-3,5-6,8-9,12,17-18
    H,4,7,10-11,13,22H2,(H,24
    ,26)/t17-,18+/m1/s1;
    HLPBLACQLHRYRL-MSOLQXFVSA-N    		 N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3
    cc(Cl)ccn3; c1ccc(cc1)CC(C(=O)N2CCCC2C(=
    O)NCc3cc(ccn3)Cl)N; N[C@H](Cc1ccccc1)C(=
    O)N2CCC[C@H]2C(=O)NCc3cc(Cl)ccn3; O=C(NC
    c1nccc(Cl)c1)C3N(C(=O)C(N)Cc2ccccc2)CCC3
    ; c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)
    NCc3cc(ccn3)Cl)N    		 D-phenylalanyl-N-[(4-chloropyridin-2-yl)methyl]-L-prolinamide
    15138
    B02
    CHEMBL2169939
    ZINC000095553010    		 1 C21 H21 N3 O InChI=1S/C21H21N3O/c1-13-
    4-3-5-16(10-13)14-6-8-15(
    9-7-14)17-11-18(17)19-12-
    20(25)24(2)21(22)23-19/h3
    -10,12,17-18H,11H2,1-2H3,
    (H2,22,23)/t17-,18-/m0/s1;
    STUBOTPNCNDBOA-ROUUACIJSA-N    		 Cc1cccc(c1)c2ccc(cc2)[C@@H]3C[C@@H]3C4=C
    C(=O)N(C(=N4)N)C; Cc1cccc(c1)c2ccc(cc2)C
    3CC3C4=CC(=O)N(C(=N4)N)C; CN1C(=NC(=CC1=
    O)[CH]2C[CH]2c3ccc(cc3)c4cccc(C)c4)N; CN
    1C(=NC(=CC1=O)[C@H]2C[C@H]2c3ccc(cc3)c4c
    ccc(C)c4)N; O=C1C=C(N=C(N)N1C)C4CC4c3ccc
    (c2cccc(c2)C)cc3    		 2-amino-3-methyl-6-[(1S,2R)-2-(3'-methylbiphenyl-4-yl)cyclopropyl]pyrimidin-4(3H)-one
    15139
    B03
    ZINC000098208687    		 1 C20 H24 N4 O2 InChI=1S/C20H24N4O2/c21-1
    7(13-15-7-2-1-3-8-15)20(2
    6)24-12-6-10-18(24)19(25)
    23-14-16-9-4-5-11-22-16/h
    1-5,7-9,11,17-18H,6,10,12
    -14,21H2,(H,23,25)/t17-,1
    8+/m1/s1;
    BUZZZPBDSHVEFR-MSOLQXFVSA-N    		 O=C(NCc1ncccc1)C3N(C(=O)C(N)Cc2ccccc2)CC
    C3; c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3cc
    ccn3)N; N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C
    (=O)NCc3ccccn3; c1ccc(cc1)C[C@H](C(=O)N2
    CCC[C@H]2C(=O)NCc3ccccn3)N; N[C@H](Cc1cc
    ccc1)C(=O)N2CCC[C@H]2C(=O)NCc3ccccn3    		 D-phenylalanyl-N-(pyridin-2-ylmethyl)-L-prolinamide
    15140
    B04
    ZINC000098208688    		 1 C21 H27 N4 O2 InChI=1S/C21H26N4O2/c1-24
    -12-6-5-10-17(24)15-23-20
    (26)19-11-7-13-25(19)21(2
    7)18(22)14-16-8-3-2-4-9-1
    6/h2-6,8-10,12,18-19H,7,1
    1,13-15,22H2,1H3/p+1/t18-
    ,19+/m1/s1;
    GWFYERFSYVJQNW-MOPGFXCFSA-O    		 C[n+]1ccccc1CNC(=O)[C@@H]2CCCN2C(=O)[C@H
    ](N)Cc3ccccc3; C[n+]1ccccc1CNC(=O)C2CCCN
    2C(=O)C(Cc3ccccc3)N; C[n+]1ccccc1CNC(=O)
    [C@@H]2CCCN2C(=O)[C@@H](Cc3ccccc3)N; O=C
    (NCc1[n+](cccc1)C)C3N(C(=O)C(N)Cc2ccccc2
    )CCC3; C[n+]1ccccc1CNC(=O)[CH]2CCCN2C(=O
    )[CH](N)Cc3ccccc3    		 D-phenylalanyl-N-[(1-methylpyridinium-2-yl)methyl]-L-prolinamide
    15141
    B05    		 1 C20 H16 N2 O4 InChI=1S/C20H16N2O4/c23-2
    0(16-9-6-10-17(13-16)22(2
    4)25)21-18-11-4-5-12-19(1
    8)26-14-15-7-2-1-3-8-15/h
    1-13H,14H2,(H,21,23);
    LWRSEQLBQHKFTL-UHFFFAOYSA-N    		 [O-][N+](=O)c1cccc(c1)C(=O)Nc2ccccc2OCc3
    ccccc3; O=[N+]([O-])c3cc(C(=O)Nc1c(cccc1
    )OCc2ccccc2)ccc3; c1ccc(cc1)COc2ccccc2NC
    (=O)c3cccc(c3)[N+](=O)[O-]    		 N-[2-(benzyloxy)phenyl]-3-nitrobenzamide
    15142
    B06
    ZINC000001304677    		 1 C16 H10 F3 N O3 InChI=1S/C16H10F3NO3/c17-
    16(18,19)10-4-2-5-11(7-10
    )20-8-9-3-1-6-12(15(22)23
    )13(9)14(20)21/h1-7H,8H2,
    (H,22,23);
    UXSWDXQOTCKQJK-UHFFFAOYSA-N    		 c1cc(cc(c1)N2Cc3cccc(c3C2=O)C(=O)O)C(F)(
    F)F; OC(=O)c1cccc2CN(C(=O)c12)c3cccc(c3)
    C(F)(F)F    		 3-oxidanylidene-2-[3-(trifluoromethyl)phenyl]-1~{H}-isoindole-4-carboxylic acid
    15143
    B07
    CHEMBL2035284    		 4 C10 H14 B N O5 InChI=1S/C10H14BNO5/c1-16
    -7-4-3-5-8(17-2)9(7)10(13
    )12-6-11(14)15/h3-5,14-15
    H,6H2,1-2H3,(H,12,13);
    SXURQNHWSSEFLG-UHFFFAOYSA-N    		 O=C(c1c(OC)cccc1OC)NCB(O)O; COc1cccc(OC)
    c1C(=O)NCB(O)O; B(CNC(=O)c1c(cccc1OC)OC)
    (O)O    		 2,6 DIMETHOXYBENZAMIDOBORONIC ACID
    15144
    B08
    CHEMBL213490
    DB07404
    ZINC000016051959    		 5 C20 H20 O7 P2 InChI=1S/C20H20O7P2/c21-2
    0(28(22,23)24,29(25,26)27
    )14-15-6-4-9-17(12-15)19-
    11-5-10-18(13-19)16-7-2-1
    -3-8-16/h1-13,21H,14H2,(H
    2,22,23,24)(H2,25,26,27);
    YXQQNSYZOQHKHD-UHFFFAOYSA-N    		 OC(Cc1cccc(c1)c2cccc(c2)c3ccccc3)([P](O)
    (O)=O)[P](O)(O)=O; c1ccc(cc1)c2cccc(c2)c
    3cccc(c3)CC(O)(P(=O)(O)O)P(=O)(O)O; O=P(
    O)(O)C(O)(P(=O)(O)O)Cc1cccc(c1)c3cccc(c2
    ccccc2)c3    		 (1-HYDROXY-1-PHOSPHONO-2-[1,1';
    3',1'']TERPHENYL-3-YL-ETHYL)-PHOSPHONIC ACID;
    [1-HYDROXY-2-(1,1':3',1''-TERPHENYL-3-YL)ETHANE-1,1-DIYL]BIS(PHOSPHONIC ACID)
    15145
    B09
    ZINC000001704264    		 2 C7 H9 N O3 S InChI=1S/C7H9NO3S/c1-11-8
    -12(9,10)7-5-3-2-4-6-7/h2
    -6,8H,1H3;
    ARFKGONNPZNFOM-UHFFFAOYSA-N    		 CONS(=O)(=O)c1ccccc1; CON[S](=O)(=O)c1cc
    ccc1; O=S(=O)(NOC)c1ccccc1    		 N-methoxybenzenesulfonamide
    15146
    B0A
    CHEMBL1460867
    ZINC000000357470    		 1 C14 H19 N O2 InChI=1S/C14H19NO2/c16-14
    (15-12-7-3-1-4-8-12)11-17
    -13-9-5-2-6-10-13/h2,5-6,
    9-10,12H,1,3-4,7-8,11H2,(
    H,15,16);
    CQWWLWGATIFQLU-UHFFFAOYSA-N    		 c1ccc(cc1)OCC(=O)NC2CCCCC2; O=C(COc1cccc
    c1)NC2CCCCC2    		 ~{N}-cyclohexyl-2-phenoxy-ethanamide
    15147
    B0B    		 1 C27 H42 O2 InChI=1S/C27H42O2/c1-19(2
    )8-6-17-27(5,29)25-15-14-
    24-21(9-7-16-26(24,25)4)1
    1-12-22-18-23(28)13-10-20
    (22)3/h8,11-12,23-25,28-2
    9H,3,6-7,9-10,13-18H2,1-2
    ,4-5H3/b21-11+,22-12-/t23
    -,24-,25-,26-,27-/m0/s1;
    LZELNYSXHKHQKY-LBRHRNEPSA-N    		 CC(=CCC[C@@](C)([C@H]1CC[C@@H]\2[C@@]1(C
    CC/C2=C\C=C/3\C[C@H](CCC3=C)O)C)O)C; CC(
    =CCCC(C)(C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O
    )C)O)C; CC(C)=CCC[C@](C)(O)[C@H]1CC[C@H]
    2/C(CCC[C@]12C)=C/C=C3/C[C@@H](O)CCC3=C;
    CC(C)=CCC[C](C)(O)[CH]1CC[CH]2C(CCC[C]1
    2C)=CC=C3C[CH](O)CCC3=C
    15148
    B0C
    CHEMBL4462192    		 1 C24 H35 N5 O3 InChI=1S/C24H35N5O3/c1-5-
    14-32-21-9-8-17(25-22(30)
    16-29-12-10-28(4)11-13-29
    )15-19(21)23-26-20(7-3)18
    (6-2)24(31)27-23/h8-9,15H
    ,5-7,10-14,16H2,1-4H3,(H,
    25,30)(H,26,27,31);
    PIOIVHHIGWTEJQ-UHFFFAOYSA-N    		 CCCOc1ccc(NC(=O)CN2CCN(C)CC2)cc1C3=NC(=C
    (CC)C(=O)N3)CC; CCCOc1ccc(cc1C2=NC(=C(C(
    =O)N2)CC)CC)NC(=O)CN3CCN(CC3)C; N1(CCN(C
    )CC1)CC(Nc2ccc(c(c2)C3=NC(CC)=C(CC)C(N3)
    =O)OCCC)=O    		 N-[3-(4,5-diethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-4-propoxyphenyl]-2-(4-methylpiperazin-1-yl)acetamide
    15149
    B0D    		 5 C6 H10 F2 O5 InChI=1S/C6H10F2O5/c7-5-3
    (11)2(10)4(12)6(8,1-9)13-
    5/h2-5,9-12H,1H2/t2-,3-,4
    +,5+,6+/m1/s1;
    MGHYRMVVRYCAON-PQMKYFCFSA-N    		 C(C1(C(C(C(C(O1)F)O)O)O)F)O; FC1OC(F)(C(
    O)C(O)C1O)CO; C([C@]1([C@H]([C@@H]([C@H]
    ([C@H](O1)F)O)O)O)F)O; OC[C@]1(F)O[C@H](
    F)[C@H](O)[C@@H](O)[C@@H]1O; OC[C]1(F)O[
    CH](F)[CH](O)[CH](O)[CH]1O    		 (2R,3S,4R,5R,6R)-2,6-difluoro-2-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
    15150
    B0E
    CHEMBL4472996
    ZINC000005731721    		 1 C13 H8 O4 InChI=1S/C13H8O4/c14-7-5-
    10(15)12-8-3-1-2-4-9(8)13
    (16)17-11(12)6-7/h1-6,14-
    15H;
    VLXAGAKGJMXVQF-UHFFFAOYSA-N    		 Oc1cc(O)c2c(OC(=O)c3ccccc23)c1; c1ccc2c(
    c1)-c3c(cc(cc3OC2=O)O)O    		 1,3-bis(oxidanyl)benzo[c]chromen-6-one
    15151
    B0F    		 2 C45 H56 N6 O8 S2 InChI=1S/C45H56N6O8S2/c1-
    25-18-29(46-35(53)17-11-1
    0-16-34-38-32(23-60-34)48
    -44(58)50-38)19-26(2)40(2
    5)59-22-36(54)47-31(20-27
    -12-6-5-7-13-27)39(55)43(
    57)51-24-61-45(3,4)41(51)
    42(56)49-37-30-15-9-8-14-
    28(30)21-33(37)52/h5-9,12
    -15,18-19,31-34,37-39,41,
    52,55H,10-11,16-17,20-24H
    2,1-4H3,(H,46,53)(H,47,54
    )(H,49,56)(H2,48,50,58)/t
    31-,32-,33+,34-,37-,38-,3
    9-,41+/m0/s1;
    FGRIDPZSJUPACI-SOOZJBRBSA-N    		 Cc1cc(cc(c1OCC(=O)NC(Cc2ccccc2)C(C(=O)N3
    CSC(C3C(=O)NC4c5ccccc5CC4O)(C)C)O)C)NC(=
    O)CCCCC6C7C(CS6)NC(=O)N7; Cc1cc(NC(=O)CC
    CC[CH]2SC[CH]3NC(=O)N[CH]23)cc(C)c1OCC(=
    O)N[CH](Cc4ccccc4)[CH](O)C(=O)N5CSC(C)(C
    )[CH]5C(=O)N[CH]6[CH](O)Cc7ccccc67; Cc1c
    c(cc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@@H](C
    (=O)N3CSC([C@H]3C(=O)N[C@H]4c5ccccc5C[C@
    H]4O)(C)C)O)C)NC(=O)CCCC[C@H]6[C@@H]7[C@
    H](CS6)NC(=O)N7; Cc1cc(NC(=O)CCCC[C@@H]2
    SC[C@@H]3NC(=O)N[C@H]23)cc(C)c1OCC(=O)N[
    C@@H](Cc4ccccc4)[C@H](O)C(=O)N5CSC(C)(C)
    [C@H]5C(=O)N[C@@H]6[C@H](O)Cc7ccccc67    		 (4R)-3-[(2S,3S)-3-[2-[4-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2,6-dimethyl-phenoxy]ethanoylamino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-N-[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-4-carboxamide
    15152
    B0G
    ZINC000000161960    		 2 C13 H17 N O3 InChI=1S/C13H17NO3/c15-12
    -6-8-14(9-7-12)13(16)17-1
    0-11-4-2-1-3-5-11/h1-5,12
    ,15H,6-10H2;
    JKIUUDJOCYHIGY-UHFFFAOYSA-N    		 c1ccc(cc1)COC(=O)N2CCC(CC2)O; OC1CCN(CC1
    )C(=O)OCc2ccccc2    		 (phenylmethyl) 4-oxidanylpiperidine-1-carboxylate
    15153
    B0H
    ZINC000073029452    		 5 C17 H24 N4 O2 S InChI=1S/C17H24N4O2S/c1-1
    0-5-11(2)7-21(6-10)8-14-9
    -24-17(19-14)20-16(22)15-
    12(3)18-13(4)23-15/h9-11H
    ,5-8H2,1-4H3,(H,19,20,22)
    /t10-,11+;
    CNBKQIUIQRBCJT-PHIMTYICSA-N    		 Cc1c(oc(n1)C)C(=O)Nc2nc(cs2)CN3CC(CC(C3)
    C)C; C[C@H]1C[C@@H](C)CN(C1)Cc2csc(NC(=O
    )c3oc(C)nc3C)n2; Cc1c(oc(n1)C)C(=O)Nc2nc
    (cs2)CN3C[C@@H](C[C@@H](C3)C)C; C[CH]1C[
    CH](C)CN(C1)Cc2csc(NC(=O)c3oc(C)nc3C)n2    		 ~{N}-[4-[[(3~{S},5~{R})-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
    15154
    B0I
    ZINC000001689951    		 0 C14 H14 InChI=1S/C14H14/c1-11-5-3
    -7-13(9-11)14-8-4-6-12(2)
    10-14/h3-10H,1-2H3;
    GVEDOIATHPCYGS-UHFFFAOYSA-N    		 Cc1cccc(c1)c2cccc(C)c2; Cc2cc(c1cc(C)ccc
    1)ccc2; Cc1cccc(c1)c2cccc(c2)C    		 3,3'-dimethyl-1,1'-biphenyl
    15155
    B0J
    ZINC000000210034    		 1 C14 H21 N O2 InChI=1S/C14H21NO2/c1-14(
    2)9-12(7-8-17-14)15-10-11
    -3-5-13(16)6-4-11/h3-6,12
    ,15-16H,7-10H2,1-2H3/t12-
    /m0/s1;
    PVWMKLSLRANGDD-LBPRGKRZSA-N    		 CC1(C[C@H](CCO1)NCc2ccc(cc2)O)C; CC1(CC(
    CCO1)NCc2ccc(cc2)O)C; CC1(C)C[C@H](CCO1)
    NCc2ccc(O)cc2; CC1(C)C[CH](CCO1)NCc2ccc(
    O)cc2    		 4-[[[(4~{S})-2,2-dimethyloxan-4-yl]amino]methyl]phenol
    15156
    B0K    		 3 C10 H9 Br4 N3 InChI=1S/C10H9Br4N3/c11-5
    -6(12)8(14)10-9(7(5)13)16
    -4-17(10)3-1-2-15/h4H,1-3
    ,15H2;
    ZSGVCOITZQLDSD-UHFFFAOYSA-N    		 c1nc2c(n1CCCN)c(c(c(c2Br)Br)Br)Br; NCCCn
    1cnc2c(Br)c(Br)c(Br)c(Br)c12    		 3-[4,5,6,7-tetrakis(bromanyl)benzimidazol-1-yl]propan-1-amine
    15157
    B0L    		 4 C22 H25 N O3 InChI=1S/C22H25NO3/c1-3-4
    -5-6-7-9-12-16(2)20(24)19
    -21(25)18(15-23-22(19)26)
    17-13-10-8-11-14-17/h3-6,
    8,10-11,13-16H,7,9,12H2,1
    -2H3,(H2,23,25,26)/b4-3+,
    6-5+/t16-/m0/s1;
    YJRUCHHILBSMDC-GGXDDXSJSA-N    		 C/C=C/C=C/CCC[C@H](C)C(=O)C1=C(C(=CNC1=O
    )c2ccccc2)O; CC=CC=CCCCC(C)C(=O)C1=C(C(=
    CNC1=O)c2ccccc2)O; CC=CC=CCCC[CH](C)C(=O
    )C1=C(O)C(=CNC1=O)c2ccccc2; C/C=C/C=C/CC
    C[C@H](C)C(=O)C1=C(O)C(=CNC1=O)c2ccccc2;
    c1ccccc1C=2C(=C(C(C(C)CCCC=[C@H]C=[C@H]
    C)=O)C(=O)NC=2)O    		 4-hydroxy-3-[(2S,6E,8E)-2-methyldeca-6,8-dienoyl]-5-phenylpyridin-2(1H)-one
    15158
    B0M
    ZINC000001501734    		 3 C14 H17 N3 O InChI=1S/C14H17N3O/c1-16-
    6-8-17(9-7-16)14(18)12-3-
    2-11-4-5-15-13(11)10-12/h
    2-5,10,15H,6-9H2,1H3;
    RQGONLHJHLGBII-UHFFFAOYSA-N    		 CN1CCN(CC1)C(=O)c2ccc3cc[nH]c3c2 1~{H}-indol-6-yl-(4-methylpiperazin-1-yl)methanone
    15159
    B0N    		 1 C15 H15 N3 O InChI=1S/C15H15N3O/c1-18-
    15-9-12(5-6-14(15)16-17-1
    8)7-11-3-2-4-13(8-11)10-1
    9/h2-6,8-9,19H,7,10H2,1H3;
    CSSCVBUYJAGWCZ-UHFFFAOYSA-N    		 Cn1nnc2ccc(Cc3cccc(CO)c3)cc12; Cn1c2cc(c
    cc2nn1)Cc3cccc(c3)CO    		 [3-[(3-methylbenzotriazol-5-yl)methyl]phenyl]methanol
    15160
    B0O    		 2 C22 H25 N O2 InChI=1S/C22H25NO2/c1-3-8
    -18-16-12-7-9-14(2)19(16)
    20-21(25-18)17(13-23-22(2
    0)24)15-10-5-4-6-11-15/h3
    -6,8,10-11,13-14,16,18-19
    H,7,9,12H2,1-2H3,(H,23,24
    )/b8-3+/t14-,16+,18+,19+/
    m0/s1;
    ZBTREMSWPKVXFU-GQECYKNHSA-N    		 C2(=O)C=1C4C(C(\C=C\C)OC=1C(=CN2)c3ccccc
    3)CCCC4C; CC=CC1C2CCCC(C2C3=C(O1)C(=CNC3
    =O)c4ccccc4)C; C/C=C/[C@@H]1[C@H]2CCC[C@
    @H]([C@H]2C3=C(O1)C(=CNC3=O)c4ccccc4)C;
    CC=C[CH]1OC2=C([CH]3[CH](C)CCC[CH]13)C(=
    O)NC=C2c4ccccc4; C/C=C/[C@H]1OC2=C([C@@H
    ]3[C@@H](C)CCC[C@H]13)C(=O)NC=C2c4ccccc4    		 (6R,6aS,10S,10aR)-10-methyl-4-phenyl-6-[(1E)-prop-1-en-1-yl]-2,6,6a,7,8,9,10,10a-octahydro-1H-[2]benzopyrano[4,3-c]pyridin-1-one
    15161
    B0Q    		 5 C18 H16 N6 O InChI=1S/C18H16N6O/c1-23-
    16-11-14(7-8-15(16)21-22-
    23)20-18(25)17-19-9-10-24
    (17)12-13-5-3-2-4-6-13/h2
    -11H,12H2,1H3,(H,20,25);
    KXKQPHQDIFTLEB-UHFFFAOYSA-N    		 Cn1nnc2ccc(NC(=O)c3nccn3Cc4ccccc4)cc12;
    Cn1c2cc(ccc2nn1)NC(=O)c3nccn3Cc4ccccc4    		 ~{N}-(3-methylbenzotriazol-5-yl)-1-(phenylmethyl)imidazole-2-carboxamide
    15162
    B0R
    CHEMBL1822067    		 2 C17 H17 F2 N5 O4 S InChI=1S/C17H17F2N5O4S/c1
    -3-6-29(26,27)24-12-5-4-1
    1(18)13(14(12)19)16(25)21
    -9-7-10-15(20-8-9)22-23-1
    7(10)28-2/h4-5,7-8,24H,3,
    6H2,1-2H3,(H,21,25)(H,20,
    22,23);
    PFHJLTOLXWXCJH-UHFFFAOYSA-N    		 O=S(=O)(Nc1ccc(F)c(c1F)C(=O)Nc2cc3c(OC)n
    nc3nc2)CCC; CCCS(=O)(=O)Nc1ccc(c(c1F)C(=
    O)Nc2cc3c([nH]nc3nc2)OC)F; CCC[S](=O)(=O
    )Nc1ccc(F)c(C(=O)Nc2cnc3n[nH]c(OC)c3c2)c
    1F    		 2,6-difluoro-N-(3-methoxy-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-[(propylsulfonyl)amino]benzamide
    15163
    B0S
    CHEMBL1966359    		 1 C13 H29 B O2 InChI=1S/C13H29BO2/c1-2-3
    -4-5-6-7-8-9-10-11-12-13-
    14(15)16/h15-16H,2-13H2,1
    H3;
    IBKXABQGVIIFFS-UHFFFAOYSA-N    		 B(CCCCCCCCCCCCC)(O)O; OB(O)CCCCCCCCCCCCC
    ; CCCCCCCCCCCCCB(O)O    		 tridecylboronic acid
    15164
    B0T
    ZINC000095921033    		 4 C26 H32 N2 O7 InChI=1S/C26H32N2O7/c1-4-
    16(2)27-25(31)20-8-6-5-7-
    17(20)13-28(3)14-18-9-11-
    21-24(23(18)26(32)33)34-1
    5-19(35-21)10-12-22(29)30
    /h5-9,11,16,19H,4,10,12-1
    5H2,1-3H3,(H,27,31)(H,29,
    30)(H,32,33)/t16-,19-/m0/
    s1;
    AAXSGFNZEOGOMF-LPHOPBHVSA-N    		 O=C(NC(C)CC)c1ccccc1CN(C)Cc3ccc2OC(COc2c
    3C(=O)O)CCC(=O)O; CCC(C)NC(=O)c1ccccc1CN
    (C)Cc2ccc3c(c2C(=O)O)OCC(O3)CCC(=O)O; CC
    [C@H](C)NC(=O)c1ccccc1CN(C)Cc2ccc3O[C@@H
    ](CCC(O)=O)COc3c2C(O)=O; CC[CH](C)NC(=O)
    c1ccccc1CN(C)Cc2ccc3O[CH](CCC(O)=O)COc3c
    2C(O)=O; CC[C@H](C)NC(=O)c1ccccc1CN(C)Cc
    2ccc3c(c2C(=O)O)OC[C@@H](O3)CCC(=O)O    		 (2S)-6-[[[2-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
    15165
    B0U
    ZINC000035923817    		 1 C9 H19 N O5 InChI=1S/C9H19NO5/c10-2-4
    -14-6-8-15-7-5-13-3-1-9(1
    1)12/h1-8,10H2,(H,11,12);
    XUQZKSCQPMNDEY-UHFFFAOYSA-N    		 C(COCCOCCOCCN)C(=O)O; NCCOCCOCCOCCC(O)=O 3-[2-[2-(2-azanylethoxy)ethoxy]ethoxy]propanoic acid
    15166
    B0V
    ZINC000000363473    		 5 C12 H17 N O2 InChI=1S/C12H17NO2/c1-8-5
    -9(2)12(10(3)6-8)13-11(14
    )7-15-4/h5-6H,7H2,1-4H3,(
    H,13,14);
    XZMRSYKEMFCZKR-UHFFFAOYSA-N    		 Cc1cc(c(c(c1)C)NC(=O)COC)C; COCC(=O)Nc1c
    (C)cc(C)cc1C    		 2-methoxy-~{N}-(2,4,6-trimethylphenyl)ethanamide
    15167
    B0W
    CHEMBL3237973
    ZINC000169311038    		 1 C15 H17 N3 O7 InChI=1S/C15H17N3O7/c19-5
    -8-9(20)10(21)11(22)12(25
    -8)14-16-13(17-18-14)6-1-
    3-7(4-2-6)15(23)24/h1-4,8
    -12,19-22H,5H2,(H,23,24)(
    H,16,17,18)/t8-,9-,10+,11
    -,12-/m1/s1;
    UYSDRGPJXJKBOO-RMPHRYRLSA-N    		 c1cc(ccc1c2[nH]c(nn2)C3C(C(C(C(O3)CO)O)O
    )O)C(=O)O; OC[CH]1O[CH]([CH](O)[CH](O)[C
    H]1O)c2[nH]c(nn2)c3ccc(cc3)C(O)=O; OC[C@
    H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2[n
    H]c(nn2)c3ccc(cc3)C(O)=O; c1cc(ccc1c2[nH
    ]c(nn2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O
    3)CO)O)O)O)C(=O)O    		 4-[5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-4~{H}-1,2,4-triazol-3-yl]benzoic acid
    15168
    B0X
    CHEMBL4752692    		 1 C23 H21 N3 O4 InChI=1S/C23H21N3O4/c1-14
    -7-10-21(15(2)24-14)30-18
    -8-9-19-20(12-18)26(3)22(
    25-19)13-29-17-6-4-5-16(1
    1-17)23(27)28/h4-12H,13H2
    ,1-3H3,(H,27,28);
    SWNQXLUHHMLVFL-UHFFFAOYSA-N    		 Cn1c(COc2cccc(c2)C(O)=O)nc3ccc(Oc4ccc(C)
    nc4C)cc13; Cc1ccc(c(n1)C)Oc2ccc3c(c2)n(c
    (n3)COc4cccc(c4)C(=O)O)C    		 3-[[6-(2,6-dimethylpyridin-3-yl)oxy-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid
    15169
    B0Y
    CHEMBL1727378
    ZINC000001056028    		 5 C12 H15 N3 O S InChI=1S/C12H15N3OS/c1-3-
    10-4-5-11(17-10)12(16)13-
    6-9-7-14-15(2)8-9/h4-5,7-
    8H,3,6H2,1-2H3,(H,13,16);
    IMEUOMKMOTYOQB-UHFFFAOYSA-N    		 CCc1ccc(s1)C(=O)NCc2cnn(c2)C; CCc1sc(cc1
    )C(=O)NCc2cnn(C)c2    		 5-ethyl-~{N}-[(1-methylpyrazol-4-yl)methyl]thiophene-2-carboxamide
    15170
    B0Z
    CHEMBL3237968
    ZINC000169311033    		 1 C15 H16 F3 N3 O5 InChI=1S/C15H16F3N3O5/c16
    -15(17,18)7-3-1-6(2-4-7)1
    3-19-14(21-20-13)12-11(25
    )10(24)9(23)8(5-22)26-12/
    h1-4,8-12,22-25H,5H2,(H,1
    9,20,21)/t8-,9-,10+,11-,1
    2-/m1/s1;
    DRGPMAPBLAZFLD-RMPHRYRLSA-N    		 c1cc(ccc1c2[nH]c(nn2)[C@H]3[C@@H]([C@H](
    [C@@H]([C@H](O3)CO)O)O)O)C(F)(F)F; OC[C@
    H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2[n
    H]c(nn2)c3ccc(cc3)C(F)(F)F; c1cc(ccc1c2[
    nH]c(nn2)C3C(C(C(C(O3)CO)O)O)O)C(F)(F)F;
    OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2[nH
    ]c(nn2)c3ccc(cc3)C(F)(F)F    		 (2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[5-[4-(trifluoromethyl)phenyl]-4~{H}-1,2,4-triazol-3-yl]oxane-3,4,5-triol
    15171
    B10
    CHEMBL451523
    ZINC000039274991    		 1 C33 H39 N5 O5 S InChI=1S/C33H39N5O5S/c1-3
    3(2,3)23-18-29(31(42-4)30
    (19-23)37-44(5,40)41)36-3
    2(39)35-28-13-12-25(26-8-
    6-7-9-27(26)28)22-10-11-2
    4(34-20-22)21-38-14-16-43
    -17-15-38/h6-13,18-20,37H
    ,14-17,21H2,1-5H3,(H2,35,
    36,39);
    KLPFPTSVYVEKOL-UHFFFAOYSA-N    		 O=S(=O)(Nc1cc(cc(c1OC)NC(=O)Nc3c2c(cccc2
    )c(cc3)c4ccc(nc4)CN5CCOCC5)C(C)(C)C)C; C
    C(C)(C)c1cc(c(c(c1)NS(=O)(=O)C)OC)NC(=O)
    Nc2ccc(c3c2cccc3)c4ccc(nc4)CN5CCOCC5; CO
    c1c(NC(=O)Nc2ccc(c3ccc(CN4CCOCC4)nc3)c5c
    cccc25)cc(cc1N[S](C)(=O)=O)C(C)(C)C    		 N-{5-tert-butyl-2-methoxy-3-[({4-[6-(morpholin-4-ylmethyl)pyridin-3-yl]naphthalen-1-yl}carbamoyl)amino]phenyl}methanesulfonamide
    15172
    B11
    CHEMBL197277
    DB04632
    ZINC000012504443    		 1 C24 H26 F N3 O4 S InChI=1S/C24H26FN3O4S/c25
    -19-8-10-22(11-9-19)32-23
    -6-3-5-21(16-23)27-33(30,
    31)28-14-12-20(13-15-28)2
    6-17-18-4-1-2-7-24(18)29/
    h1-11,16,20,26-27,29H,12-
    15,17H2;
    JHHBGNIRSUTQAS-UHFFFAOYSA-N    		 c1ccc(c(c1)CNC2CCN(CC2)S(=O)(=O)Nc3cccc(
    c3)Oc4ccc(cc4)F)O; O=S(=O)(Nc2cccc(Oc1cc
    c(F)cc1)c2)N4CCC(NCc3ccccc3O)CC4; Oc1ccc
    cc1CNC2CCN(CC2)[S](=O)(=O)Nc3cccc(Oc4ccc
    (F)cc4)c3    		 N-[3-(4-FLUOROPHENOXY)PHENYL]-4-[(2-HYDROXYBENZYL)AMINO]PIPERIDINE-1-SULFONAMIDE;
    4-(2-HYDROXYBENZYLAMINO)-N-(3-(4-FLUOROPHENOXY)PHENYL)PIPERIDINE-1-SULFONAMIDE
    15173
    B12    		 420 C62 H89 Co N13 O14 P InChI=1S/C62H90N13O14P.Co
    /c1-29-20-39-40(21-30(29)
    2)75(28-70-39)57-52(84)53
    (41(27-76)87-57)89-90(85,
    86)88-31(3)26-69-49(83)18
    -19-59(8)37(22-46(66)80)5
    6-62(11)61(10,25-48(68)82
    )36(14-17-45(65)79)51(74-
    62)33(5)55-60(9,24-47(67)
    81)34(12-15-43(63)77)38(7
    1-55)23-42-58(6,7)35(13-1
    6-44(64)78)50(72-42)32(4)
    54(59)73-56;/h20-21,23,28
    ,31,34-37,41,52-53,56-57,
    72,76,84H,12-19,22,24-27H
    2,1-11H3,(H2,63,77)(H2,64
    ,78)(H2,65,79)(H2,66,80)(
    H2,67,81)(H2,68,82)(H,69,
    83)(H,85,86);/q;+2/b42-23
    -,50-32-,55-33-;/t31-,34-
    ,35-,36-,37+,41-,52-,53-,
    56-,57+,59-,60+,61+,62+;/
    m1./s1;
    LKVIQTCSMMVGFU-DWSMJLPVSA-N    		 Cc1cc2c(cc1C)n(cn2)C3C(C(C(O3)CO)OP(=O)(
    O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C7=[N]6[Co
    +2]89[N]5=C4C(=C1[NH]8C(=CC2=[N]9C(=C7C)
    C(C2CCC(=O)N)(C)CC(=O)N)C(C1CCC(=O)N)(C)
    C)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O; [
    Co++]|1|2|3|N4C5=CC6=N|1C(=C(C)C7=N|2[C]
    (C)([CH]8N|3=C(C(=C4[CH](CCC(N)=O)C5(C)C
    )C)[C](C)(CCC(=O)NC[CH](C)O[P](O)(=O)O[C
    H]9[CH](O)[CH](O[CH]9CO)n%10cnc%11cc(C)c
    (C)cc%10%11)[CH]8CC(N)=O)[C](C)(CC(N)=O)
    [CH]7CCC(N)=O)[C](C)(CC(N)=O)[CH]6CCC(N)
    =O; [Co++]|1|2|3|N4C5=CC6=N|1C(=C(C)C7=N
    |2[C@@](C)([C@@H]8N|3=C(C(=C4[C@@H](CCC(
    N)=O)C5(C)C)C)[C@](C)(CCC(=O)NC[C@@H](C)
    O[P](O)(=O)O[C@H]9[C@@H](O)[C@H](O[C@@H]
    9CO)n%10cnc%11cc(C)c(C)cc%10%11)[C@H]8CC
    (N)=O)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[
    C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O    		 COBALAMIN
    15174
    B13    		 16 C60 H88 Co N13 O15 P InChI=1S/C60H88N13O15P.Co
    /c1-28(87-89(84,85)88-51-
    39(26-74)86-55(50(51)83)7
    3-27-68-37-20-31(75)10-14
    -38(37)73)25-67-47(82)18-
    19-57(6)35(21-44(64)79)54
    -60(9)59(8,24-46(66)81)34
    (13-17-43(63)78)49(72-60)
    30(3)53-58(7,23-45(65)80)
    32(11-15-41(61)76)36(69-5
    3)22-40-56(4,5)33(12-16-4
    2(62)77)48(70-40)29(2)52(
    57)71-54;/h10,14,20,22,27
    -28,32-35,39-40,49-52,54-
    55,74-75,83H,11-13,15-19,
    21,23-26H2,1-9H3,(H2,61,7
    6)(H2,62,77)(H2,63,78)(H2
    ,64,79)(H2,65,80)(H2,66,8
    1)(H,67,82)(H,84,85);/q-4
    ;+4/b36-22-,48-29-,53-30-
    ;/t28-,32-,33-,34-,35+,39
    -,40+,49-,50-,51-,52+,54-
    ,55+,57-,58+,59+,60+;/m1.
    /s1;
    QJVWXASLTDBQFK-LAYHTZHSSA-N    		 CC1=C2C(C(C3=CC4C(C(C5=C(C6C(C(C7N6[Co](
    N45)(N32)N8C1C(C(C78C)(C)CC(=O)N)CCC(=O)
    N)CC(=O)N)(C)CCC(=O)NCC(C)OP(=O)(O)OC9C(
    OC(C9O)n1cnc2c1ccc(c2)O)CO)C)CCC(=O)N)(C
    )C)CCC(=O)N)(C)CC(=O)N; C[CH](CNC(=O)CC[
    C]1(C)[CH](CC(N)=O)[CH]2N3[CH]1C(=C4[CH]
    (CCC(N)=O)C(C)(C)[CH]5C=C6[CH](CCC(N)=O)
    [C](C)(CC(N)=O)C7=C(C)[CH]8[CH](CCC(N)=O
    )[C](C)(CC(N)=O)[C]2(C)N8[Co]3(N45)N67)C
    )O[P](O)(=O)O[CH]9[CH](O)[CH](O[CH]9CO)n
    %10cnc%11cc(O)ccc%10%11; C[C@H](CNC(=O)C
    C[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3[C@H]1C(
    =C4[C@@H](CCC(N)=O)C(C)(C)[C@@H]5C=C6[C@
    @H](CCC(N)=O)[C@](C)(CC(N)=O)C7=C(C)[C@@
    H]8[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@@]
    2(C)N8[Co@@]3(N45)N67)C)O[P@](O)(=O)O[C@
    H]9[C@@H](O)[C@H](O[C@@H]9CO)n%10cnc%11c
    c(O)ccc%10%11; CC1=C2[C@@]([C@@H](C3=CC4
    C([C@@H](C5=C(C6[C@]([C@H]([C@H]7N6[Co](
    N45)(N32)N8C1[C@H]([C@]([C@]78C)(C)CC(=O
    )N)CCC(=O)N)CC(=O)N)(C)CCC(=O)NC[C@@H](C
    )O[P@@](=O)(O)O[C@@H]9[C@H](O[C@@H]([C@@
    H]9O)n1cnc2c1ccc(c2)O)CO)C)CCC(=O)N)(C)C
    )CCC(=O)N)(C)CC(=O)N    		 5-HYDROXYBENZIMIDAZOLYLCOB(III)AMIDE
    15175
    B14
    CHEMBL447183
    DB07405
    ZINC000001489460    		 2 C19 H16 F2 N6 O InChI=1S/C19H16F2N6O/c20-
    13-3-4-14(21)16-15(13)17(
    23)26-19(25-16)5-7-27(8-6
    -19)18(28)11-1-2-12(9-22)
    24-10-11/h1-4,10,25H,5-8H
    2,(H2,23,26);
    GIZYIOOBBUHOBS-UHFFFAOYSA-N    		 c1cc(ncc1C(=O)N2CCC3(CC2)Nc4c(ccc(c4C(=N
    3)N)F)F)C#N; NC1=NC2(CCN(CC2)C(=O)c3ccc(
    nc3)C#N)Nc4c(F)ccc(F)c14; N#Cc1ncc(cc1)C
    (=O)N4CCC3(N=C(c2c(c(F)ccc2F)N3)N)CC4    		 1-(6-CYANO-3-PYRIDYLCARBONYL)-5',8'-DIFLUOROSPIRO[PIPERIDINE-4,2'(1'H)-QUINAZOLINE]-4'-AMINE;
    AR-C102222
    15176
    B15    		 2 C20 H21 Cu N3 O7 S InChI=1S/C20H23N3O7S.Cu/c
    21-31(29,30)17-7-3-14(4-8
    -17)9-10-22-20(28)16-5-1-
    15(2-6-16)11-23(12-18(24)
    25)13-19(26)27;/h1-8H,9-1
    3H2,(H,22,28)(H,24,25)(H,
    26,27)(H2,21,29,30);/q;+2
    /p-2;
    BUBSRKBUGUALLJ-UHFFFAOYSA-L    		 c1cc(ccc1CCNC(=O)c2ccc(cc2)CN3CC(=O)O[Cu
    ]OC(=O)C3)S(=O)(=O)N; N[S](=O)(=O)c1ccc(
    CCNC(=O)c2ccc(CN3CC(=O)O[Cu]OC(=O)C3)cc2
    )cc1; O=C1O[Cu]OC(=O)CN(C1)Cc3ccc(C(=O)N
    CCc2ccc(cc2)S(=O)(=O)N)cc3    		 [2,2'-({4-[({2-[4-(AMINOSULFONYL)PHENYL]ETHYL}AMINO)CARBONYL]BENZYL}IMINO)DIACETATO(2-)-KAPPAO]COPPER
    15177
    B16
    ZINC000012502703    		 7 C6 H14 O12 P2 InChI=1S/C6H14O12P2/c7-3-
    2(1-16-19(10,11)12)17-6(5
    (9)4(3)8)18-20(13,14)15/h
    2-9H,1H2,(H2,10,11,12)(H2
    ,13,14,15)/t2-,3-,4+,5-,6
    +/m1/s1;
    RWHOZGRAXYWRNX-DVKNGEFBSA-N    		 O=P(O)(O)OCC1OC(OP(=O)(O)O)C(O)C(O)C1O;
    C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)OP(=O)(O
    )O; O[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH
    ](O[P](O)(O)=O)[CH]1O; C([C@@H]1[C@H]([C
    @@H]([C@H]([C@@H](O1)OP(=O)(O)O)O)O)O)OP
    (=O)(O)O; O[C@H]1[C@H](O)[C@@H](CO[P](O)
    (O)=O)O[C@@H](O[P](O)(O)=O)[C@@H]1O    		 1,6-di-O-phosphono-beta-D-glucopyranose;
    1,6-di-O-phosphono-beta-D-glucose;
    1,6-di-O-phosphono-D-glucose;
    1,6-di-O-phosphono-glucose
    15178
    B17    		 2 C17 H23 Cu N3 O9 S InChI=1S/C17H25N3O9S.Cu/c
    18-30(26,27)14-3-1-13(2-4
    -14)17(25)19-5-7-28-9-10-
    29-8-6-20(11-15(21)22)12-
    16(23)24;/h1-4H,5-12H2,(H
    ,19,25)(H,21,22)(H,23,24)
    (H2,18,26,27);/q;+2/p-2;
    NANOCILFNMRPCU-UHFFFAOYSA-L    		 N[S](=O)(=O)c1ccc(cc1)C(=O)NCCOCCOCCN2CC
    (=O)O[Cu]OC(=O)C2; c1cc(ccc1C(=O)NCCOCCO
    CCN2CC(=O)O[Cu]OC(=O)C2)S(=O)(=O)N; O=C1
    O[Cu]OC(=O)CN(C1)CCOCCOCCNC(=O)c2ccc(cc2
    )S(=O)(=O)N    		 {1-[4-(AMINOSULFONYL)PHENYL]-11-[(CARBOXY-KAPPAO)METHYL]-1-OXO-5,8-DIOXA-2,11-DIAZATRIDECAN-13-OATO(2-)-KAPPAO~13~}COPPER
    15179
    B18
    DB07406
    ZINC000028902330    		 2 C21 H24 N6 O3 S InChI=1S/C21H24N6O3S/c1-1
    1-9-23-20(30)17-16(11)13-
    8-12(4-5-14(13)24-17)18(2
    8)26-21-25-15(10-31-21)19
    (29)22-6-7-27(2)3/h4-5,8,
    10-11,24H,6-7,9H2,1-3H3,(
    H,22,29)(H,23,30)(H,25,26
    ,28)/t11-/m0/s1;
    QWFFPYQWUWLDBV-NSHDSACASA-N    		 C[C@H]1CNC(=O)c2c1c3cc(ccc3[nH]2)C(=O)Nc
    4nc(cs4)C(=O)NCCN(C)C; O=C(Nc1nc(C(=O)NC
    CN(C)C)cs1)c4ccc3nc2C(=O)NCC(c2c3c4)C; C
    [CH]1CNC(=O)c2[nH]c3ccc(cc3c12)C(=O)Nc4s
    cc(n4)C(=O)NCCN(C)C; CC1CNC(=O)c2c1c3cc(
    ccc3[nH]2)C(=O)Nc4nc(cs4)C(=O)NCCN(C)C;
    C[C@H]1CNC(=O)c2[nH]c3ccc(cc3c12)C(=O)Nc
    4scc(n4)C(=O)NCCN(C)C    		 (4R)-N-[4-({[2-(DIMETHYLAMINO)ETHYL]AMINO}CARBONYL)-1,3-THIAZOL-2-YL]-4-METHYL-1-OXO-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLINE-6-CARBOXAMIDE
    15180
    B19
    CHEMBL283695
    ZINC000013612331    		 1 C12 H22 N2 O7 S InChI=1S/C12H22N2O7S/c1-1
    0(2)18-7-5-17-12(6-14-22(
    13,15)16)9(8(7)19-10)20-1
    1(3,4)21-12/h7-9,14H,5-6H
    2,1-4H3,(H2,13,15,16)/t7-
    ,8-,9+,12+/m1/s1;
    NQRKKQKMTGLNOZ-XBWDGYHZSA-N    		 CC1(OC2COC3(C(C2O1)OC(O3)(C)C)CNS(=O)(=O
    )N)C; CC1(C)O[C@@H]2CO[C@@]3(CN[S](N)(=O
    )=O)OC(C)(C)O[C@H]3[C@@H]2O1; O=S(=O)(N)
    NCC23OCC1OC(OC1C3OC(O2)(C)C)(C)C; CC1(O[
    C@@H]2CO[C@@]3([C@H]([C@@H]2O1)OC(O3)(C)
    C)CNS(=O)(=O)N)C; CC1(C)O[CH]2CO[C]3(CN[
    S](N)(=O)=O)OC(C)(C)O[CH]3[CH]2O1    		 N-{[(3AS,5AR,8AR,8BS)-2,2,7,7-TETRAMETHYLTETRAHYDRO-3AH-BIS[1,3]DIOXOLO[4,5-B:4',5'-D]PYRAN-3A-YL]METHYL}SULFAMIDE
    15181
    B1A
    CHEMBL1543600
    ZINC000000289523    		 3 C14 H14 N2 O InChI=1S/C14H14N2O/c1-11(
    17)15-13-7-9-14(10-8-13)1
    6-12-5-3-2-4-6-12/h2-10,1
    6H,1H3,(H,15,17);
    QAIADKFUCPEVKW-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(cc1)Nc2ccccc2; CC(=O)Nc1ccc
    (Nc2ccccc2)cc1    		 ~{N}-(4-phenylazanylphenyl)ethanamide
    15182
    B1B
    CHEMBL2332518
    ZINC000095587041    		 1 C14 H20 Cl N3 O3 InChI=1S/C14H20ClN3O3/c1-
    9(2)7-12(13(19)18-21)17-1
    4(20)16-8-10-5-3-4-6-11(1
    0)15/h3-6,9,12,21H,7-8H2,
    1-2H3,(H,18,19)(H2,16,17,
    20)/t12-/m0/s1;
    GMYGHFKIKOTHED-LBPRGKRZSA-N    		 CC(C)CC(C(=O)NO)NC(=O)NCc1ccccc1Cl; CC(C
    )C[C@H](NC(=O)NCc1ccccc1Cl)C(=O)NO; CC(C
    )C[CH](NC(=O)NCc1ccccc1Cl)C(=O)NO; CC(C)
    C[C@@H](C(=O)NO)NC(=O)NCc1ccccc1Cl    		 (2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-4-methyl-N-oxidanyl-pentanamide
    15183
    B1C
    CHEMBL65386
    ZINC000002049222    		 1 C14 H19 N O5 InChI=1S/C14H19NO5/c1-14(
    2,3)20-13(19)15-11(12(17)
    18)8-9-4-6-10(16)7-5-9/h4
    -7,11,16H,8H2,1-3H3,(H,15
    ,19)(H,17,18)/t11-/m0/s1;
    CNBUSIJNWNXLQQ-NSHDSACASA-N    		 CC(C)(C)OC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)
    O; O=C(NC(Cc1ccc(cc1)O)C(O)=O)OC(C)(C)C;
    CC(C)(C)OC(=O)N[CH](Cc1ccc(O)cc1)C(O)=O
    ; CC(C)(C)OC(=O)NC(Cc1ccc(cc1)O)C(=O)O;
    CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=
    O    		 N-(tert-butoxycarbonyl)-L-tyrosine;
    BOC-TYR
    15184
    B1E
    CHEMBL2144069
    ZINC000038226503    		 6 C27 H25 N5 O2 InChI=1S/C27H25N5O2/c1-17
    -8-9-21(31-25(33)18-6-5-7
    -19(12-18)27(2,3)15-28)14
    -24(17)30-20-10-11-23-22(
    13-20)26(34)32(4)16-29-23
    /h5-14,16,30H,1-4H3,(H,31
    ,33);
    ZGBGPEDJXCYQPH-UHFFFAOYSA-N    		 CN1C=Nc2ccc(Nc3cc(NC(=O)c4cccc(c4)C(C)(C
    )C#N)ccc3C)cc2C1=O; N#CC(c1cccc(c1)C(=O)
    Nc2cc(c(cc2)C)Nc3ccc4N=CN(C(=O)c4c3)C)(C
    )C; Cc1ccc(cc1Nc2ccc3c(c2)C(=O)N(C=N3)C)
    NC(=O)c4cccc(c4)C(C)(C)C#N    		 3-(2-cyanopropan-2-yl)-N-{4-methyl-3-[(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]phenyl}benzamide
    15185
    B1F    		 0 C8 H12 B N O2 InChI=1/C8H12BNO2/c10-8(9
    (11)12)6-7-4-2-1-3-5-7/h1
    -5,8,11-12H,6,10H2/t8-/m0
    /s1;
    OAZCLPVPUZOYGA-QMMMGPOBBS    		 B(C(Cc1ccccc1)N)(O)O; N[C@@H](Cc1ccccc1)
    B(O)O; OB(O)C(N)Cc1ccccc1; B([C@H](Cc1cc
    ccc1)N)(O)O; N[CH](Cc1ccccc1)B(O)O    		 PHENYLALANINE BORONIC ACID
    15186
    B1H    		 1 C14 H17 N4 O7 InChI=1S/C14H17N4O7/c19-5
    -8-9(20)10(21)11(22)12(25
    -8)14-15-13(16-17-14)6-1-
    3-7(4-2-6)18(23)24/h1-4,8
    -12,19-22H,5H2,(H,23,24)(
    H,15,16,17)/q+1/t8-,9-,10
    +,11-,12-/m1/s1;
    UCUAXDZFQJPZOC-RMPHRYRLSA-N    		 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O
    )c2[nH]nc(n2)c3ccc(cc3)[N+](O)=O; OC[CH]
    1O[CH]([CH](O)[CH](O)[CH]1O)c2[nH]nc(n2)
    c3ccc(cc3)[N+](O)=O; c1cc(ccc1c2nc([nH]n
    2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)
    O)O)O)[N+](=O)O; c1cc(ccc1c2nc([nH]n2)C3
    C(C(C(C(O3)CO)O)O)O)[N+](=O)O    		 (1S)-1,5-anhydro-1-(3-{4-[hydroxy(oxo)azaniumyl]phenyl}-1H-1,2,4-triazol-5-yl)-D-glucitol;
    [4-[5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-1~{H}-1,2,4-triazol-3-yl]phenyl ]-oxidanyl-oxidanylidene-azanium
    15187
    B1I    		 1 C19 H24 F N5 O InChI=1S/C19H24FN5O/c20-1
    5-3-1-5-17(11-15)25-6-2-4
    -16(13-25)23-18-12-19(22-
    14-21-18)24-7-9-26-10-8-2
    4/h1,3,5,11-12,14,16H,2,4
    ,6-10,13H2,(H,21,22,23)/t
    16-/m1/s1;
    JEUVMKMFSZNWAD-MRXNPFEDSA-N    		 c1cc(cc(c1)F)N2CCC[C@H](C2)Nc3cc(ncn3)N4
    CCOCC4; c1cc(cc(c1)F)N2CCCC(C2)Nc3cc(ncn
    3)N4CCOCC4; Fc1cccc(c1)N2CCC[CH](C2)Nc3c
    c(ncn3)N4CCOCC4; Fc1cccc(c1)N1CCCC(C1)Nc
    1cc(ncn1)N1CCOCC1; Fc1cccc(c1)N2CCC[C@H]
    (C2)Nc3cc(ncn3)N4CCOCC4    		 N-[(3R)-1-(3-fluorophenyl)piperidin-3-yl]-6-(morpholin-4-yl)pyrimidin-4-amine
    15188
    B1J
    CHEMBL1482091
    ZINC000000168973    		 4 C9 H8 Cl N3 O InChI=1S/C9H8ClN3O/c10-7-
    1-3-9(4-2-7)13-5-8(6-14)1
    1-12-13/h1-5,14H,6H2;
    CAHIFLPAMJOAGI-UHFFFAOYSA-N    		 c1cc(ccc1n2cc(nn2)CO)Cl; OCc1cn(nn1)c2cc
    c(Cl)cc2    		 [1-(4-chlorophenyl)-1,2,3-triazol-4-yl]methanol
    15189
    B1K
    CHEMBL3237970
    ZINC000169311035    		 1 C15 H19 N3 O6 InChI=1S/C15H19N3O6/c1-23
    -8-4-2-7(3-5-8)14-16-15(1
    8-17-14)13-12(22)11(21)10
    (20)9(6-19)24-13/h2-5,9-1
    3,19-22H,6H2,1H3,(H,16,17
    ,18)/t9-,10-,11+,12-,13-/
    m1/s1;
    YPWXLHANNFWVLG-UJPOAAIJSA-N    		 COc1ccc(cc1)c2[nH]nc(n2)C3C(C(C(C(O3)CO)
    O)O)O; COc1ccc(cc1)c2[nH]nc(n2)[C@H]3[C@
    @H]([C@H]([C@@H]([C@H](O3)CO)O)O)O; COc1
    ccc(cc1)c2[nH]nc(n2)[CH]3O[CH](CO)[CH](O
    )[CH](O)[CH]3O; COc1ccc(cc1)c2[nH]nc(n2)
    [C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3
    O    		 (2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[5-(4-methoxyphenyl)-1~{H}-1,2,4-triazol-3-yl]oxane-3,4,5-triol;
    JLH270
    15190
    B1L
    DB02611
    ZINC000003936634    		 1 C20 H22 N2 O5 InChI=1S/C20H22N2O5/c23-1
    5-7-3-13(4-8-15)19(25)22-
    17-12-21-11-1-2-18(17)27-
    20(26)14-5-9-16(24)10-6-1
    4/h3-10,17-18,21,23-24H,1
    -2,11-12H2,(H,22,25)/t17-
    ,18-/m1/s1;
    FZJQHARRQUNVGZ-QZTJIDSGSA-N    		 Oc1ccc(cc1)C(=O)N[CH]2CNCCC[CH]2OC(=O)c3
    ccc(O)cc3; Oc1ccc(cc1)C(=O)N[C@@H]2CNCCC
    [C@H]2OC(=O)c3ccc(O)cc3; c1cc(ccc1C(=O)N
    C2CNCCCC2OC(=O)c3ccc(cc3)O)O; O=C(OC2CCC
    NCC2NC(=O)c1ccc(O)cc1)c3ccc(O)cc3; c1cc(
    ccc1C(=O)N[C@@H]2CNCCC[C@H]2OC(=O)c3ccc(
    cc3)O)O    		 3-[(4-HYDROXYBENZOYL)AMINO]AZEPAN-4-YL 4-HYDROXYBENZOATE;
    BALANOL ANALOG 1
    15191
    B1M
    DB02667    		 1 C61 H86 Co N13 O15 P InChI=1S/C61H86N13O15P.Co
    /c1-29(88-90(84,85)89-52-
    40(27-75)87-56(51(52)83)7
    4-28-69-38-21-32(86-10)11
    -15-39(38)74)26-68-48(82)
    19-20-58(6)36(22-45(65)79
    )55-61(9)60(8,25-47(67)81
    )35(14-18-44(64)78)50(73-
    61)31(3)54-59(7,24-46(66)
    80)33(12-16-42(62)76)37(7
    0-54)23-41-57(4,5)34(13-1
    7-43(63)77)49(71-41)30(2)
    53(58)72-55;/h11,15,21,23
    ,28-29,33-36,40,51-52,56,
    75,83-84H,12-14,16-20,22,
    24-27H2,1-10H3,(H2,62,76)
    (H2,63,77)(H2,64,78)(H2,6
    5,79)(H2,66,80)(H2,67,81)
    (H,68,82);/q-1;+4/b41-23-
    ,53-30-,54-31-;/t29-,33-,
    34-,35-,36+,40-,51-,52-,5
    6+,58-,59+,60+,61+;/m1./s
    1;
    CJVUSTVYODMZMZ-VSTXFNHGSA-N    		 CC1=C2C(C(C3=[N+]2[Co]45[N+]6=C1C(C(C6=C
    C7=[N+]4C(=C(C8=[N+]5C3(C(C8CCC(=O)N)(C)
    CC(=O)N)C)C)C(C7CCC(=O)N)(C)CC(=O)N)(C)C
    )CCC(=O)N)CC(=O)N)(C)CCC(=O)NCC(C)OP(=O)
    ([OH-])OC9C(OC(C9O)n1cnc2c1ccc(c2)OC)CO;
    COc1ccc2n(cnc2c1)[C@H]3O[C@H](CO)[C@@H]
    (O[P]([OH-])(=O)O[C@H](C)CNC(=O)CC[C@]4(
    C)[C@@H](CC(N)=O)C5=[N@+]6C4=C(C)C7=[N@+
    ]8C(=CC9=[N@@+]%10C(=C(C)C%11=[N@+]([C@]
    5(C)[C@@](C)(CC(N)=O)[C@@H]%11CCC(N)=O)[
    Co]68%10)[C@@](C)(CC(N)=O)[C@@H]9CCC(N)=
    O)C(C)(C)[C@@H]7CCC(N)=O)[C@H]3O; COc1cc
    c2n(cnc2c1)[CH]3O[CH](CO)[CH](O[P]([OH-]
    )(=O)O[CH](C)CNC(=O)CC[C]4(C)[CH](CC(N)=
    O)C5=[N+]6C4=C(C)C7=[N+]8C(=CC9=[N+]%10C
    (=C(C)C%11=[N+]([C]5(C)[C](C)(CC(N)=O)[C
    H]%11CCC(N)=O)[Co]68%10)[C](C)(CC(N)=O)[
    CH]9CCC(N)=O)C(C)(C)[CH]7CCC(N)=O)[CH]3O
    ; CC1=C2[C@@]([C@@H](C3=[N+]2[Co]45[N+]6
    =C([C@H](C(C6=C3)(C)C)CCC(=O)N)C(=C7[N+]
    4=C([C@@H]([C@@]7(C)CCC(=O)NC[C@@H](C)OP
    (=O)([OH-])O[C@@H]8[C@H](O[C@@H]([C@@H]8
    O)n9cnc2c9ccc(c2)OC)CO)CC(=O)N)[C@@]2([N
    +]5=C1[C@H]([C@]2(C)CC(=O)N)CCC(=O)N)C)C
    )CCC(=O)N)(C)CC(=O)N    		 CO-5-METHOXYBENZIMIDAZOLYLCOBAMIDE;
    FACTOR IIIM
    15192
    B1N
    CHEMBL3237969
    ZINC000169311034    		 1 C14 H17 N3 O6 InChI=1S/C14H17N3O6/c18-5
    -8-9(20)10(21)11(22)12(23
    -8)14-15-13(16-17-14)6-1-
    3-7(19)4-2-6/h1-4,8-12,18
    -22H,5H2,(H,15,16,17)/t8-
    ,9-,10+,11-,12-/m1/s1;
    YFAQQSHHRSTJJB-RMPHRYRLSA-N    		 c1cc(ccc1c2nc([nH]n2)C3C(C(C(C(O3)CO)O)O
    )O)O; OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C
    @@H]1O)c2[nH]nc(n2)c3ccc(O)cc3; c1cc(ccc
    1c2nc([nH]n2)[C@H]3[C@@H]([C@H]([C@@H]([
    C@H](O3)CO)O)O)O)O; OC[CH]1O[CH]([CH](O)
    [CH](O)[CH]1O)c2[nH]nc(n2)c3ccc(O)cc3    		 (1S)-1,5-anhydro-1-(2,5-dihydroxyphenyl)-D-glucitol;
    (2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-1~{H}-1,2,4-triazol-5-yl]oxane-3,4,5-triol
    15193
    B1O
    CHEMBL4740359    		 1 C23 H20 F N3 O4 InChI=1S/C23H20FN3O4/c1-1
    3-7-9-18(14(2)25-13)31-19
    -10-8-17-22(21(19)24)27(3
    )20(26-17)12-30-16-6-4-5-
    15(11-16)23(28)29/h4-11H,
    12H2,1-3H3,(H,28,29);
    GHTWTHJHQYRTGW-UHFFFAOYSA-N    		 Cn1c(COc2cccc(c2)C(O)=O)nc3ccc(Oc4ccc(C)
    nc4C)c(F)c13; Cc1ccc(c(n1)C)Oc2ccc3c(c2F
    )n(c(n3)COc4cccc(c4)C(=O)O)C    		 3-[[6-(2,6-dimethylpyridin-3-yl)oxy-7-fluoranyl-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid
    15194
    B1P    		 0 C5 H11 O7 P InChI=1/C5H11O7P/c6-3-1-5
    (7)12-4(3)2-11-13(8,9)10/
    h3-7H,1-2H2,(H2,8,9,10)/t
    3-,4+,5+/m0/s1/f/h8-9H;
    KKZFLSZAWCYPOC-JGQNVVOSDV    		 O[CH]1C[CH](O)[CH](CO[P](O)(O)=O)O1; O=P
    (OCC1OC(O)CC1O)(O)O; C1C(C(OC1O)COP(=O)(
    O)O)O; C1[C@@H]([C@H](O[C@H]1O)COP(=O)(O
    )O)O; O[C@H]1C[C@H](O)[C@@H](CO[P](O)(O)
    =O)O1    		 2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSE;
    ABASIC DEOXYRIBOSE
    15195
    B1Q
    CHEMBL591118
    DB12268
    ZINC000038358483    		 2 C20 H28 F N3 O3 InChI=1S/C20H28FN3O3/c1-2
    6-18-6-13-3-4-23-11-17(24
    -10-12(9-21)5-20(24)25)15
    (22)8-16(23)14(13)7-19(18
    )27-2/h6-7,12,15-17H,3-5,
    8-11,22H2,1-2H3/t12-,15+,
    16+,17+/m1/s1;
    GUYMHFIHHOEFOA-ZCPGHIKRSA-N    		 COc1cc2c(cc1OC)C3CC(C(CN3CC2)N4CC(CC4=O)
    CF)N; COc1cc2c(cc1OC)[C@@H]3C[C@@H]([C@H
    ](C[N@]3CC2)N4C[C@H](CC4=O)CF)N; COc1cc2
    CCN3C[CH]([CH](N)C[CH]3c2cc1OC)N4C[CH](C
    F)CC4=O; COc1cc2CCN3C[C@@H]([C@@H](N)C[C
    @H]3c2cc1OC)N4C[C@@H](CF)CC4=O    		 (4S)-1-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-3-yl]-4-(fluoromethyl)pyrrolidin-2-one
    15196
    B1R    		 1 C20 H16 N2 O2 Ru S InChI=1S/C15H15N2O2S.C5H.
    Ru/c18-12(10-5-1-2-6-10)7
    -3-4-8-13-14-11(9-20-13)1
    6-15(19)17-14;1-2-4-5-3-1
    ;/h11,13-14H,3-4,7-9H2,(H
    2,16,17,19);1H;/t11-,13-,
    14-;;/m0../s1;
    AKXPPZSWSDFJHM-SLGHVJFOSA-N    		 C1C2C(C(S1)CCCCC(=O)C34C5=C6[Ru]5378913(
    C6=C74)C4C8=C9C1=C34)NC(=O)N2; [Ru]|1|2|
    3|4|5|6|7|8(|C9C|1=C|2C|3=C|49)|C%10=C|5
    C|6(C|7=C|8%10)C(=O)CCCC[CH]%11SC[CH]%12
    NC(=O)N[CH]%11%12; O=C1NC2C(SCC2N1)CCCCC
    (=O)C3%10C%12=C%11C6=C3[Ru]4564789%10C5=
    C4C9C8=C57; C1[C@H]2[C@@H]([C@@H](S1)CCC
    CC(=O)C34C5=C6[Ru]5378913(C6=C74)C4C8=C9
    C1=C34)NC(=O)N2; [Ru]|1|2|3|4|5|6|7|8(|C
    9C|1=C|2C|3=C|49)|C%10=C|5C|6(C|7=C|8%10
    )C(=O)CCCC[C@@H]%11SC[C@@H]%12NC(=O)N[C@
    H]%11%12    		 [(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,5-eta)-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}cyclopentadienyl]ruthenium;
    biotinylruthenocene
    15197
    B1S
    ZINC000095595103    		 11 C21 H31 N3 O8 S InChI=1S/C21H31N3O8S/c1-1
    3(2)10-16(24-21(28)32-12-
    14-6-4-3-5-7-14)19(26)23-
    17(20(27)33(29,30)31)11-1
    5-8-9-22-18(15)25/h3-7,13
    ,15-17,20,27H,8-12H2,1-2H
    3,(H,22,25)(H,23,26)(H,24
    ,28)(H,29,30,31)/t15-,16-
    ,17-,20+/m0/s1;
    BSPZFJDYQHDZNR-OGNFBWPZSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)C(O)S(=O)(=O)O)NC(=O)OCc2ccccc2; CC(C)
    C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C
    @@H]2CCNC2=O)[C@H](O)[S](O)(=O)=O; CC(C)
    C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](C[CH]2
    CCNC2=O)[CH](O)[S](O)(=O)=O; C(c1ccccc1)
    OC(=O)NC(C(=O)NC(C(S(=O)(=O)O)O)CC2CCNC2
    =O)CC(C)C; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(
    O)S(=O)(=O)O)NC(=O)OCc2ccccc2    		 (1R,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    15198
    B1T
    CHEMBL290106
    DB04813
    ZINC000000608213    		 11 C12 H6 Cl4 O2 S InChI=1S/C12H6Cl4O2S/c13-
    5-1-7(15)11(17)9(3-5)19-1
    0-4-6(14)2-8(16)12(10)18/
    h1-4,17-18H;
    JFIOVJDNOJYLKP-UHFFFAOYSA-N    		 c1c(cc(c(c1Sc2cc(cc(c2O)Cl)Cl)O)Cl)Cl; C
    lc2cc(Cl)cc(Sc1cc(Cl)cc(Cl)c1O)c2O; Oc1c
    (Cl)cc(Cl)cc1Sc2cc(Cl)cc(Cl)c2O    		 2,2'-sulfanediylbis(4,6-dichlorophenol)
    15199
    B1U
    CHEMBL609979
    ZINC000028865770    		 2 C17 H17 N7 O9 S InChI=1S/C17H17N7O9S/c18-
    14-11-15(20-6-19-14)23(7-
    21-11)17-13(26)12(25)10(3
    3-17)5-32-34(30,31)22-16(
    27)8-3-1-2-4-9(8)24(28)29
    /h1-4,6-7,10,12-13,17,25-
    26H,5H2,(H,22,27)(H2,18,1
    9,20)/t10-,12-,13-,17-/m1
    /s1;
    OCXRXKRXIAIGOE-CNEMSGBDSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(
    =O)NC(=O)c4ccccc4[N+]([O-])=O)[C@@H](O)[
    C@H]3O; c1ccc(c(c1)C(=O)NS(=O)(=O)OCC2C(
    C(C(O2)n3cnc4c3ncnc4N)O)O)[N+](=O)[O-];
    Nc1ncnc2n(cnc12)[CH]3O[CH](CO[S](=O)(=O)
    NC(=O)c4ccccc4[N+]([O-])=O)[CH](O)[CH]3O
    ; [O-][N+](c1c(cccc1)C(NS(OCC2OC(C(C2O)O
    )n3cnc4c3ncnc4N)(=O)=O)=O)=O; c1ccc(c(c1
    )C(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@
    @H](O2)n3cnc4c3ncnc4N)O)O)[N+](=O)[O-]    		 5'-O-[(2-nitrobenzene-1-carbonyl)sulfamoyl]adenosine
    15200
    B1V
    CHEMBL360376
    DB03009    		 1 C12 H14 F3 N3 O2 S InChI=1S/C12H14F3N3O2S/c1
    3-12(14,15)8-6-9(19)17-11
    (16-8)21-7-10(20)18-4-2-1
    -3-5-18/h6H,1-5,7H2,(H,16
    ,17,19);
    UDBHGUOSOKOIAX-UHFFFAOYSA-N    		 c1c(nc(nc1O)SCC(=O)N2CCCCC2)C(F)(F)F; Oc
    1cc(nc(SCC(=O)N2CCCCC2)n1)C(F)(F)F; O=C(
    N1CCCCC1)CSc2nc(cc(O)n2)C(F)(F)F    		 2-[(2-OXO-2-PIPERIDIN-1-YLETHYL)SULFANYL]-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-OL;
    2-[(2-OXO-2-PIPERIDIN-1-YLETHYL)THIO]-6-(TRIFLUOROMETHYL)PYRIMIDIN-4(1H)-ONE
    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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