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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
    39401
    V7Z
    CHEMBL305268
    ZINC000043781235    		 2 C H5 N O2 S InChI=1S/CH5NO2S/c1-5(2,3
    )4/h1H3,(H2,2,3,4);
    HNQIVZYLYMDVSB-UHFFFAOYSA-N    		 CS(=O)(=O)N; C[S](N)(=O)=O methanesulfonamide;
    72879;
    Methane sulfonamide;
    Methylsulfonamide
    39402
    V80    		 8 C17 H22 F2 N4 InChI=1S/C17H22F2N4/c1-11
    -8-14(22-17(20)21-11)5-4-
    13-9-12(6-7-23(2)3)10-15(
    18)16(13)19/h8-10H,4-7H2,
    1-3H3,(H2,20,21,22);
    VWQYXRPMXXUGAZ-UHFFFAOYSA-N    		 CN(C)CCc1cc(F)c(F)c(CCc2cc(C)nc(N)n2)c1;
    Cc1cc(CCc2cc(CCN(C)C)cc(F)c2F)nc(N)n1;
    Cc1cc(nc(n1)N)CCc2cc(cc(c2F)F)CCN(C)C    		 4-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)-6-methylpyrimidin-2-amine
    39403
    V81
    CHEMBL4782083    		 1 C24 H22 F3 N7 O InChI=1S/C24H22F3N7O/c1-1
    2(13-3-4-13)33-11-15-7-14
    (8-17(24(25,26)27)19(15)2
    3(33)35)18-5-6-34-22(30-1
    8)20(21(28)31-34)16-9-29-
    32(2)10-16/h5-10,12-13H,3
    -4,11H2,1-2H3,(H2,28,31)/
    t12-/m0/s1;
    CYAPSTHKVSVUQB-LBPRGKRZSA-N    		 CC(C1CC1)N2Cc3cc(cc(c3C2=O)C(F)(F)F)c4cc
    n5c(n4)c(c(n5)N)c6cnn(c6)C; C[C@@H](C1CC
    1)N2Cc3cc(cc(c3C2=O)C(F)(F)F)c4ccn5nc(N)
    c(c6cnn(C)c6)c5n4; C[C@@H](C1CC1)N2Cc3cc
    (cc(c3C2=O)C(F)(F)F)c4ccn5c(n4)c(c(n5)N)
    c6cnn(c6)C; C[CH](C1CC1)N2Cc3cc(cc(c3C2=
    O)C(F)(F)F)c4ccn5nc(N)c(c6cnn(C)c6)c5n4;
    C(F)(F)(c1cc(cc3c1C(=O)N(C(C2CC2)C)C3)c
    4nc6n(cc4)nc(c6c5cn(C)nc5)N)F    		 5-[2-amino-3-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-2,3-dihydro-1H-isoindol-1-one
    39404
    V82    		 1 C50 H54 F N13 O17 InChI=1S/C50H54FN13O17/c1
    -26(65)52-19-29-24-64(50(
    79)81-29)28-11-12-36(33(5
    1)17-28)61-13-15-62(16-14
    -61)49(78)80-25-63-23-27(
    59-60-63)18-54-47(76)35(5
    8-46(75)32-7-4-10-39(68)4
    3(32)72)21-55-48(77)34(57
    -45(74)31-6-3-9-38(67)42(
    31)71)20-53-40(69)22-56-4
    4(73)30-5-2-8-37(66)41(30
    )70/h2-12,17,23,29,34-35,
    66-68,70-72H,13-16,18-22,
    24-25H2,1H3,(H,52,65)(H,5
    3,69)(H,54,76)(H,55,77)(H
    ,56,73)(H,57,74)(H,58,75)
    /t29-,34-,35-/m0/s1;
    BNEIHKWYSZOFPI-LCFCVFAESA-N    		 CC(=O)NCC1CN(C(=O)O1)c2ccc(c(c2)F)N3CCN(
    CC3)C(=O)OCn4cc(nn4)CNC(=O)C(CNC(=O)C(CN
    C(=O)CNC(=O)c5cccc(c5O)O)NC(=O)c6cccc(c6
    O)O)NC(=O)c7cccc(c7O)O; CC(=O)NC[C@H]1CN
    (C(=O)O1)c2ccc(N3CCN(CC3)C(=O)OCn4cc(CNC
    (=O)[C@H](CNC(=O)[C@H](CNC(=O)CNC(=O)c5c
    ccc(O)c5O)NC(=O)c6cccc(O)c6O)NC(=O)c7ccc
    c(O)c7O)nn4)c(F)c2; CC(=O)NC[CH]1CN(C(=O
    )O1)c2ccc(N3CCN(CC3)C(=O)OCn4cc(CNC(=O)[
    CH](CNC(=O)[CH](CNC(=O)CNC(=O)c5cccc(O)c
    5O)NC(=O)c6cccc(O)c6O)NC(=O)c7cccc(O)c7O
    )nn4)c(F)c2; CC(=O)NC[C@H]1CN(C(=O)O1)c2
    ccc(c(c2)F)N3CCN(CC3)C(=O)OCn4cc(nn4)CNC
    (=O)[C@H](CNC(=O)[C@H](CNC(=O)CNC(=O)c5c
    ccc(c5O)O)NC(=O)c6cccc(c6O)O)NC(=O)c7ccc
    c(c7O)O    		 [4-[[[(2~{S})-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-[[(2~{S})-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-[2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]ethanoylamino]propanoyl]amino]propanoyl]amino]methyl]-1,2,3-triazol-1-yl]methyl 4-[4-[(5~{S})-5-(acetamidomethyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]-2-fluoranyl-phenyl]piperazine-1-carboxylate
    39405
    V83    		 1 C19 H23 N O5 S InChI=1S/C19H23NO5S/c1-25
    -19(24)15-13-9-3-2-4-10-1
    4(13)26-17(15)20-16(21)11
    -7-5-6-8-12(11)18(22)23/h
    5-6,11-12H,2-4,7-10H2,1H3
    ,(H,20,21)(H,22,23)/t11-,
    12-/m1/s1;
    ITTIIEUOMHMQAO-VXGBXAGGSA-N    		 COC(=O)c1c2c(sc1NC(=O)[C@@H]3CC=CC[C@H]3
    C(=O)O)CCCCC2; COC(=O)c1c2c(sc1NC(=O)C3C
    C=CCC3C(=O)O)CCCCC2; COC(=O)c1c(NC(=O)[C
    @@H]2CC=CC[C@H]2C(O)=O)sc3CCCCCc13; O=C(
    O)C1CC=CCC1C(=O)Nc1sc2CCCCCc2c1C(=O)OC;
    COC(=O)c1c(NC(=O)[CH]2CC=CC[CH]2C(O)=O)s
    c3CCCCCc13    		 (1R,6R)-6-{[3-(methoxycarbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]carbamoyl}cyclohex-3-ene-1-carboxylic acid
    39406
    V84
    CHEMBL5190157    		 1 C25 H28 N6 O3 InChI=1S/C25H28N6O3/c1-12
    -7-15(8-16-11-30(25(34)20
    (12)16)13(2)14-3-4-14)19-
    5-6-31-23(28-19)21(22(26)
    29-31)24(33)27-17-9-18(32
    )10-17/h5-8,13-14,17-18,3
    2H,3-4,9-11H2,1-2H3,(H2,2
    6,29)(H,27,33)/t13-,17-,1
    8-/m0/s1;
    DKTOKFSQYVFDRK-KKXDTOCCSA-N    		 Cc1cc(cc2c1C(=O)N(C2)C(C)C3CC3)c4ccn5c(n
    4)c(c(n5)N)C(=O)NC6CC(C6)O; C[C@@H](C1CC
    1)N2Cc3cc(cc(C)c3C2=O)c4ccn5nc(N)c(C(=O)
    N[C@@H]6C[C@@H](O)C6)c5n4; C[CH](C1CC1)N
    2Cc3cc(cc(C)c3C2=O)c4ccn5nc(N)c(C(=O)N[C
    H]6C[CH](O)C6)c5n4; CC(N1Cc5c(C1=O)c(cc(
    c4nc3n(nc(c3C(=O)NC2CC(O)C2)N)cc4)c5)C)C
    6CC6; Cc1cc(cc2c1C(=O)N(C2)[C@@H](C)C3CC
    3)c4ccn5c(n4)c(c(n5)N)C(=O)NC6CC(C6)O    		 2-amino-5-{2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-2,3-dihydro-1H-isoindol-5-yl}-N-(trans-3-hydroxycyclobutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
    39407
    V85    		 1 C15 H15 N O S InChI=1S/C15H15NOS/c17-15
    (16-13-9-5-2-6-10-13)14(1
    8)11-12-7-3-1-4-8-12/h1-1
    0,14,18H,11H2,(H,16,17)/t
    14-/m1/s1;
    TVHPOGBEVUIJPE-CQSZACIVSA-N    		 c1ccc(cc1)CC(C(=O)Nc2ccccc2)S; S[C@H](Cc
    1ccccc1)C(=O)Nc2ccccc2; S[CH](Cc1ccccc1)
    C(=O)Nc2ccccc2; c1ccc(cc1)C[C@H](C(=O)Nc
    2ccccc2)S    		 (2R)-N,3-diphenyl-2-sulfanyl-propanamide;
    N,3-diphenyl-2-sulfanylpropanamide;
    113905928
    39408
    V86
    ZINC000005456608    		 0 C9 H10 Br N O InChI=1S/C9H10BrNO/c1-2-1
    1-9(12)7-5-3-4-6-8(7)10/h
    3-6H,2H2,1H3,(H,11,12);
    DWCBZUWYUAIEEP-UHFFFAOYSA-N    		 O=C(NCC)c1ccccc1Br; CCNC(=O)c1ccccc1Br 2-bromo-N-ethylbenzamide
    39409
    V87
    CHEMBL4745910
    ZINC000044122929    		 1 C11 H15 N O InChI=1S/C11H15NO/c13-10-
    12-9-5-4-8-11-6-2-1-3-7-1
    1/h1-3,6-7,10H,4-5,8-9H2,
    (H,12,13);
    FSDTVSVBONVQBJ-UHFFFAOYSA-N    		 O=CNCCCCc1ccccc1; C(NCCCCc1ccccc1)=O; c1
    ccc(cc1)CCCCNC=O    		 N-(4-phenylbutyl)formamide
    39410
    V88    		 1 C32 H47 N7 O2 InChI=1S/C32H47N7O2/c1-23
    (2)39-15-11-26(12-16-39)3
    4-31-27-19-29(40-5)30(20-
    28(27)35-32(36-31)33-13-1
    7-37(3)4)41-18-8-14-38-21
    -24-9-6-7-10-25(24)22-38/
    h6-7,9-10,19-20,23,26H,8,
    11-18,21-22H2,1-5H3,(H2,3
    3,34,35,36);
    CHEFNBAYIGSOIR-UHFFFAOYSA-N    		 CC(C)N1CCC(CC1)Nc2c3cc(c(cc3nc(n2)NCCN(C
    )C)OCCCN4Cc5ccccc5C4)OC; COc1cc2c(NC3CCN
    (CC3)C(C)C)nc(NCCN(C)C)nc2cc1OCCCN4Cc5cc
    ccc5C4    		 7-[3-(1,3-dihydroisoindol-2-yl)propoxy]-2N-[2-(dimethylamino)ethyl]-6-methoxy-4N-(1-propan-2-ylpiperidin-4-yl)quinazoline-2,4-diamine
    39411
    V8A
    CHEMBL257142
    ZINC000095607768    		 0 C42 H60 N8 O8 InChI=1S/C42H60N8O8/c51-3
    9-31-29-33(43-5-1-7-45-13
    -21-55-22-14-45)37-35-32(
    40(52)49(41(37)53)11-3-9-
    47-17-25-57-26-18-47)30-3
    4(44-6-2-8-46-15-23-56-24
    -16-46)38(36(31)35)42(54)
    50(39)12-4-10-48-19-27-58
    -28-20-48/h29-30,43-44H,1
    -28H2;
    PBXBULWQEKJFOX-UHFFFAOYSA-N    		 c1c2c3c4c(cc(c3C(=O)N(C2=O)CCCN5CCOCC5)N
    CCCN6CCOCC6)C(=O)N(C(=O)c4c1NCCCN7CCOCC7
    )CCCN8CCOCC8; O=C1N(CCCN2CCOCC2)C(=O)c3c
    (NCCCN4CCOCC4)cc5C(=O)N(CCCN6CCOCC6)C(=O
    )c7c(NCCCN8CCOCC8)cc1c3c57; C(CCN1CCOCC1
    )N2C(=O)c7c6c(C2=O)cc(NCCCN3CCOCC3)c5C(=
    O)N(CCCN4CCOCC4)C(c(c56)cc7NCCCN8CCOCC8)
    =O    		 2,7-bis[3-(morpholin-4-yl)propyl]-4,9-bis{[3-(morpholin-4-yl)propyl]amino}benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone
    39412
    V8B    		 1 C17 H18 N2 O2 InChI=1S/C17H18N2O2/c1-11
    -4-9-15-16(20)18-14(10-19
    (11)15)12-5-7-13(8-6-12)1
    7(2,3)21/h4-9,21H,10H2,1-
    3H3;
    SVPWRHUBABXQJA-UHFFFAOYSA-N    		 Cc1ccc2n1CC(=NC2=O)c3ccc(cc3)C(C)(C)O 6-methyl-3-[4-(2-oxidanylpropan-2-yl)phenyl]-4~{H}-pyrrolo[1,2-a]pyrazin-1-one
    39413
    V8C    		 0 C25 H23 N3 O4 InChI=1S/C25H23N3O4/c1-27
    (2)15-6-9-18-21(12-15)32-
    22-13-16(28(3)4)7-10-19(2
    2)23(18)17-8-5-14(24(26)2
    9)11-20(17)25(30)31/h5-13
    H,1-4H3,(H2-,26,29,30,31);
    TZKHAYIVKGBSEZ-UHFFFAOYSA-N    		 CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4ccc(cc4C([
    O-])=O)C(N)=O)=[N+](C)C)c1; CN(C)c1ccc2c
    (c1)OC3=CC(=[N+](C)C)C=CC3=C2c4ccc(cc4C(
    =O)[O-])C(=O)N    		 5-aminocarbonyl-2-[3-(dimethylamino)-6-dimethylazaniumylidene-xanthen-9-yl]benzoate
    39414
    V8D
    CHEMBL681
    DB00292
    ZINC000000001408    		 6 C14 H16 N2 O2 InChI=1S/C14H16N2O2/c1-3-
    18-14(17)13-9-15-10-16(13
    )11(2)12-7-5-4-6-8-12/h4-
    11H,3H2,1-2H3/t11-/m1/s1;
    NPUKDXXFDDZOKR-LLVKDONJSA-N    		 CCOC(=O)c1cncn1[CH](C)c2ccccc2; CCOC(=O)
    c1cncn1C(C)c2ccccc2; C(C)(n1c(cnc1)C(OCC
    )=O)c2ccccc2; CCOC(=O)c1cncn1[C@H](C)c2c
    cccc2    		 Etomidate
    39415
    V8E
    ZINC000020180508    		 1 C10 H18 N2 O3 InChI=1S/C10H18N2O3/c1-2-
    3-9(13)12-6-4-11(5-7-12)8
    -10(14)15/h2-8H2,1H3,(H,1
    4,15);
    ACTLPSBNONXRJG-UHFFFAOYSA-N    		 CCCC(=O)N1CCN(CC1)CC(=O)O; CCCC(=O)N1CCN
    (CC1)CC(O)=O; OC(=O)CN1CCN(CC1)C(=O)CCC    		 (4-butanoylpiperazin-1-yl)acetic acid
    39416
    V8G
    ZINC000103163559    		 4 C11 H20 O2 InChI=1S/C11H20O2/c1-2-3-
    4-9-5-7-10(8-6-9)11(12)13
    /h9-10H,2-8H2,1H3,(H,12,1
    3)/t9-,10-;
    BALGERHMIXFENA-MGCOHNPYSA-N    		 C1C(C(=O)O)CCC(C1)CCCC; CCCCC1CCC(CC1)C(
    =O)O; CCCC[CH]1CC[CH](CC1)C(O)=O; CCCC[C
    @H]1CC[C@@H](CC1)C(O)=O    		 trans-4-butylcyclohexane-1-carboxylic acid
    39417
    V8H    		 1 C16 H26 N2 O15 P2 InChI=1S/C16H26N2O15P2/c1
    7-14(23)7-2-1-3-18(4-7)15
    -12(21)10(19)8(31-15)5-29
    -34(25,26)33-35(27,28)30-
    6-9-11(20)13(22)16(24)32-
    9/h1,3-4,8-13,15-16,19-22
    ,24H,2,5-6H2,(H2,17,23)(H
    ,25,26)(H,27,28)/t8-,9-,1
    0-,11-,12-,13-,15-,16-/m1
    /s1;
    CORMEBAPIXUNEL-UDOSWUQBSA-N    		 NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O
    )O[P](O)(=O)OC[CH]3O[CH](O)[CH](O)[CH]3O
    )[CH](O)[CH]2O; NC(=O)C1=CN(C=CC1)[C@@H]
    2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O
    [C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]
    2O; C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H
    ]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[
    C@H]([C@H]([C@@H](O3)O)O)O)O)O; C1C=CN(C
    =C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)
    OCC3C(C(C(O3)O)O)O)O)O    		 [[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonyl-4~{H}-pyridin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-3,4,5-tris(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
    39418
    V8I    		 3 C7 H5 Cl2 N O4 S InChI=1S/C7H5Cl2NO4S/c8-4
    -2-5(9)6(15(10,13)14)1-3(
    4)7(11)12/h1-2H,(H,11,12)
    (H2,10,13,14);
    ZSHHRBYVHTVRFK-UHFFFAOYSA-N    		 N[S](=O)(=O)c1cc(C(O)=O)c(Cl)cc1Cl; c1c(
    c(cc(c1S(=O)(=O)N)Cl)Cl)C(=O)O    		 2,4-dichloro-5-sulfamoylbenzoic acid;
    2,4-bis(chloranyl)-5-sulfamoyl-benzoic acid
    39419
    V8K    		 1 C55 H91 O4 P InChI=1S/C55H91O4P/c1-45(
    2)23-13-24-46(3)25-14-26-
    47(4)27-15-28-48(5)29-16-
    30-49(6)31-17-32-50(7)33-
    18-34-51(8)35-19-36-52(9)
    37-20-38-53(10)39-21-40-5
    4(11)41-22-42-55(12)43-44
    -59-60(56,57)58/h21,23,25
    ,27,29,31,33,35,37,39-41,
    55H,13-20,22,24,26,28,30,
    32,34,36,38,42-44H2,1-12H
    3,(H2,56,57,58)/b40-21+,4
    6-25+,47-27+,48-29+,49-31
    +,50-33+,51-35+,52-37+,53
    -39+,54-41+/t55-/m1/s1;
    RELQHJGBFDNPMD-MJTCBKSFSA-N    		 C[C@H](CC/C=C(\C)/C=C/C=C(\C)/CC/C=C(\C)
    /CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C
    (\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)CCO
    P(=O)(O)O; C[C@@H](CCO[P](O)(O)=O)CC\C=C
    (C)\C=C\C=C(C)\CC\C=C(C)\CC\C=C(C)\CC\C=
    C(C)\CC\C=C(C)\CC/C=C(C)/CC\C=C(/C)CC/C=
    C(C)/CCC=C(C)C; C[CH](CCO[P](O)(O)=O)CCC
    =C(C)C=CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CC
    C=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C;
    CC(CCC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)CCC
    =C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC
    =C(C)C)CCOP(=O)(O)O    		 Dolichylphosphate
    39420
    V8L
    CHEMBL30131
    ZINC000000156602    		 1 C8 H10 N2 O InChI=1S/C8H10N2O/c1-7(11
    )9-10-8-5-3-2-4-6-8/h2-6,
    10H,1H3,(H,9,11);
    UICBCXONCUFSOI-UHFFFAOYSA-N    		 CC(=O)NNc1ccccc1 N'-phenylacetohydrazide
    39421
    V8M    		 4 C18 H24 N4 O5 S InChI=1S/C18H24N4O5S/c23-
    14-6-5-12(22(26)27)9-11(1
    4)7-8-19-16(24)4-2-1-3-15
    -17-13(10-28-15)20-18(25)
    21-17/h5-6,9,13,15,17,23H
    ,1-4,7-8,10H2,(H,19,24)(H
    2,20,21,25)/t13-,15+,17+/
    m1/s1;
    GGNOUTGIVZKNRF-KMFMINBZSA-N    		 Oc1ccc(cc1CCNC(=O)CCCC[C@@H]2SC[C@H]3NC(
    =O)N[C@H]23)[N](=O)=O; Oc1ccc(cc1CCNC(=O
    )CCCC[CH]2SC[CH]3NC(=O)N[CH]23)[N](=O)=O
    ; C(CCC(NCCc1cc(ccc1O)N(=O)=O)=O)CC3C2C(
    NC(N2)=O)CS3; c1cc(c(cc1N(=O)=O)CCNC(=O)
    CCCC[C@H]2[C@@H]3C(CS2)NC(=O)N3)O; c1cc(
    c(cc1N(=O)=O)CCNC(=O)CCCCC2C3C(CS2)NC(=O
    )N3)O    		 N-[2-(2-hydroxy-5-nitrophenyl)ethyl]-5-[(3aS,4S,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide
    39422
    V8N
    CHEMBL1188226
    ZINC000029043818    		 0 C9 H11 N O2 InChI=1S/C9H11NO2/c10-6-8
    -3-1-2-7(4-8)5-9(11)12/h1
    -4H,5-6,10H2,(H,11,12);
    OMILONVYAUZURK-UHFFFAOYSA-N    		 c1cc(cc(c1)CN)CC(=O)O; NCc1cccc(CC(O)=O)
    c1    		 2-[3-(aminomethyl)phenyl]ethanoic acid
    39423
    V8O    		 8 C19 H15 N3 O2 S2 InChI=1S/C19H15N3O2S2/c1-
    12-10-13(17-7-8-18(25-17)
    26(20,23)24)11-22-19(12)1
    5-4-2-6-16-14(15)5-3-9-21
    -16/h2-11H,1H3,(H2,20,23,
    24);
    FBQWYQWUVBYRAC-UHFFFAOYSA-N    		 Cc1cc(cnc1c2cccc3ncccc23)c4sc(cc4)[S](N)
    (=O)=O; Cc1cc(cnc1c2cccc3c2cccn3)c4ccc(s
    4)S(=O)(=O)N    		 5-(5-methyl-6-quinolin-5-yl-pyridin-3-yl)thiophene-2-sulfonamide
    39424
    V8P    		 3 C40 H79 N O9 InChI=1S/C40H79NO9/c1-3-5
    -7-9-11-13-15-17-19-21-23
    -25-27-32(43)29-36(45)41-
    33(31-49-40-39(48)38(47)3
    7(46)35(30-42)50-40)34(44
    )28-26-24-22-20-18-16-14-
    12-10-8-6-4-2/h32-35,37-4
    0,42-44,46-48H,3-31H2,1-2
    H3,(H,41,45)/t32-,33+,34-
    ,35-,37+,38+,39-,40+/m1/s
    1;
    BIVDLWPPMIZENJ-OGMOURDSSA-N    		 CCCCCCCCCCCCCCC(CC(=O)NC(COC1C(C(C(C(O1)
    CO)O)O)O)C(CCCCCCCCCCCCCC)O)O; C(CCCCCCC
    CCCCCC(C(COC1C(C(O)C(C(O1)CO)O)O)NC(=O)C
    C(CCCCCCCCCCCCCC)O)O)C; CCCCCCCCCCCCCC[C
    @H](CC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H](
    [C@H]([C@H](O1)CO)O)O)O)[C@@H](CCCCCCCCC
    CCCCC)O)O; CCCCCCCCCCCCCC[C@@H](O)CC(=O)
    N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](
    O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCC; CCCCCC
    CCCCCCCC[CH](O)CC(=O)N[CH](CO[CH]1O[CH](
    CO)[CH](O)[CH](O)[CH]1O)[CH](O)CCCCCCCCC
    CCCCC    		 (3R)-N-[(2S,3R)-1-(alpha-D-galactopyranosyloxy)-3-hydroxyheptadecan-2-yl]-3-hydroxyheptadecanamide
    39425
    V8Q
    ZINC000001237630    		 1 C4 H5 N3 O S InChI=1S/C4H5N3OS/c1-2-3(
    9)5-4(8)7-6-2/h1H3,(H2,5,
    7,8,9);
    FGZQRZAHVJVJGF-UHFFFAOYSA-N    		 CC1=NNC(=O)NC1=S 6-methyl-5-sulfanylidene-2H-1,2,4-triazin-3-one;
    6-Methyl-5-thioxo-4,5-dihydro-1,2,4-triazin-3(2H)-one;
    1383425
    39426
    V8R    		 2 C22 H22 N2 O6 InChI=1S/C22H22N2O6/c25-1
    8-17(22(28)29)24-12-14(23
    -21(24)20(27)19(18)26)10-
    9-13-5-4-8-16(11-13)30-15
    -6-2-1-3-7-15/h1-8,11-12,
    17-20,25-27H,9-10H2,(H,28
    ,29)/t17-,18+,19-,20+/m0/
    s1;
    FCQUVPLCJSCNPK-ZGXWSNOMSA-N    		 O[CH]1[CH](O)[CH](n2cc(CCc3cccc(Oc4ccccc
    4)c3)nc2[CH]1O)C(O)=O; c1ccc(cc1)Oc2cccc
    (c2)CCc3cn4c(n3)[C@@H]([C@H]([C@@H]([C@H
    ]4C(=O)O)O)O)O; O[C@H]1[C@H](O)[C@H](n2c
    c(CCc3cccc(Oc4ccccc4)c3)nc2[C@@H]1O)C(O)
    =O; c1ccc(cc1)Oc2cccc(c2)CCc3cn4c(n3)C(C
    (C(C4C(=O)O)O)O)O    		 (5~{S},6~{R},7~{S},8~{S})-6,7,8-tris(oxidanyl)-2-[2-(3-phenoxyphenyl)ethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-5-carboxylic acid
    39427
    V8T
    ZINC000004992623    		 1 C11 H17 N O InChI=1S/C11H17NO/c1-8(2)
    13-11-6-4-10(5-7-11)9(3)1
    2/h4-9H,12H2,1-3H3/t9-/m1
    /s1;
    QDLPHPPYMUBDRB-SECBINFHSA-N    		 CC(C)Oc1ccc(cc1)C(C)N; C[C@H](c1ccc(cc1)
    OC(C)C)N; CC(C)Oc1ccc(cc1)[CH](C)N; CC(C
    )Oc1ccc(cc1)[C@@H](C)N    		 (1R)-1-{4-[(propan-2-yl)oxy]phenyl}ethan-1-amine
    39428
    V8U    		 2 C33 H38 N4 O6 InChI=1S/C33H38N4O6/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/h8,34-35H,2,7,9-15H2,1
    ,3-6H3,(H,38,39)(H,40,41);
    UETWWFBMDBJSDH-UHFFFAOYSA-N    		 CCC1=C(C(=O)N=C1Cc2c(c(c([nH]2)Cc3c(c(c(
    [nH]3)CC4=NC(=O)C(=C4C)C=C)C)CCC(=O)O)CC
    C(=O)O)C)C; CCC1=C(C)C(=O)N=C1Cc2[nH]c(C
    c3[nH]c(CC4=NC(=O)C(=C4C)C=C)c(C)c3CCC(O
    )=O)c(CCC(O)=O)c2C    		 3-[5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-2-[[5-[(3-ethyl-4-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
    39429
    V8W
    ZINC000098209522    		 0 C5 H12 N2 O InChI=1S/C5H12N2O/c6-5(8)
    4-2-1-3-7-4/h4-5,7-8H,1-3
    ,6H2/t4-,5+/m0/s1;
    ZLLTUYBXZZQUBK-CRCLSJGQSA-N    		 N[C@H](O)[C@@H]1CCCN1; C1CC(NC1)C(N)O; C
    1C[C@H](NC1)[C@H](N)O; N[CH](O)[CH]1CCCN
    1; OC(N)C1NCCC1    		 (R)-azanyl-[(2S)-pyrrolidin-2-yl]methanol
    39430
    V8Y    		 1 C17 H20 Cl N O4 S InChI=1S/C17H20ClNO4S/c18
    -15-9-5-8-14-13(15)7-6-10
    -16(14)24(22,23)19-12-4-2
    -1-3-11-17(20)21/h5-10,19
    H,1-4,11-12H2,(H,20,21);
    MGDCSPFNRAHLFD-UHFFFAOYSA-N    		 c1cc2c(cccc2Cl)c(c1)S(=O)(=O)NCCCCCCC(=O
    )O; OC(=O)CCCCCCN[S](=O)(=O)c1cccc2c(Cl)
    cccc12; Clc1c2cccc(S(NCCCCCCC(=O)O)(=O)=
    O)c2ccc1    		 7-{[(5-chloronaphthalen-1-yl)sulfonyl]amino}heptanoic acid
    39431
    V8Z
    CHEMBL251280
    ZINC000030726967    		 2 C15 H24 InChI=1S/C15H24/c1-13-7-5
    -8-14(2)10-12-15(3,4)11-6
    -9-13/h6-7,10-11H,5,8-9,1
    2H2,1-4H3/b11-6+,13-7+,14
    -10+;
    FAMPSKZZVDUYOS-HRGUGZIWSA-N    		 CC\1=C/CC(C)(C)\C=C\C\C(=C\CC\1)C; CC1=C
    CC(C=CCC(=CCC1)C)(C)C; CC1=CCC(C)(C)C=CC
    C(=CCC1)C; C/C/1=C\CC(C=CC/C(=C/CC1)/C)(
    C)C    		 (1E,4E,8E)-2,6,6,9-Tetramethyl-1,4-8-cycloundecatriene;
    (1E,8E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene;
    134687947;
    alpha-Caryophyllene;
    3,7,10-Humulatriene
    39432
    V90
    CHEMBL3359179
    ZINC000209010090    		 11 C16 H23 F3 N2 O3 S2 InChI=1S/C16H23F3N2O3S2/c
    17-11-12(18)16(26(20,23)2
    4)14(13(19)15(11)25-9-8-2
    2)21-10-6-4-2-1-3-5-7-10/
    h10,21-22H,1-9H2,(H2,20,2
    3,24);
    ZUTOCUUMVDYVHW-UHFFFAOYSA-N    		 O=S(=O)(N)c2c(F)c(F)c(SCCO)c(F)c2NC1CCCC
    CCC1; N[S](=O)(=O)c1c(F)c(F)c(SCCO)c(F)c
    1NC2CCCCCCC2; C1CCCC(CCC1)Nc2c(c(c(c(c2S
    (=O)(=O)N)F)F)SCCO)F    		 2-(cyclooctylamino)-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide
    39433
    V91    		 4 C16 H18 N4 O2 S2 InChI=1S/C16H18N4O2S2/c21
    -14(11-2-1-5-17-11)19-13-
    4-3-12(24-13)16(22)20-8-1
    0(9-20)15-18-6-7-23-15/h3
    -4,6-7,10-11,17H,1-2,5,8-
    9H2,(H,19,21)/t11-/m0/s1;
    XXEFZFWFYAPRID-NSHDSACASA-N    		 O=C(Nc1sc(cc1)C(=O)N2CC(C2)c3sccn3)[CH]4
    CCCN4; O=C(Nc1sc(cc1)C(=O)N2CC(C2)c3sccn
    3)[C@@H]4CCCN4; c1cc(sc1C(=O)N2CC(C2)c3n
    ccs3)NC(=O)[C@@H]4CCCN4; c1cc(sc1C(=O)N2
    CC(C2)c3nccs3)NC(=O)C4CCCN4; C(C1CCCN1)(
    Nc4ccc(C(N2CC(C2)c3nccs3)=O)s4)=O    		 N-(5-{3-[(2S)-1,3-thiazolidin-2-yl]azetidine-1-carbonyl}thiophen-2-yl)-L-prolinamide
    39434
    V92
    CHEMBL1975609
    ZINC000005974905    		 1 C10 H6 N2 O2 InChI=1S/C10H6N2O2/c11-5-
    7-9(13)6-3-1-2-4-8(6)12-1
    0(7)14/h1-4H,(H2,12,13,14
    );
    CRRUFISVDCIBAP-UHFFFAOYSA-N    		 OC1=C(C#N)C(=O)Nc2ccccc12; c1ccc2c(c1)C(
    =C(C(=O)N2)C#N)O; OC=1c2ccccc2NC(=O)C=1C
    #N    		 4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carbonitrile
    39435
    V95
    CHEMBL685
    DB00643
    ZINC000000121541    		 3 C16 H13 N3 O3 InChI=1S/C16H13N3O3/c1-22
    -16(21)19-15-17-12-8-7-11
    (9-13(12)18-15)14(20)10-5
    -3-2-4-6-10/h2-9H,1H3,(H2
    ,17,18,19,21);
    OPXLLQIJSORQAM-UHFFFAOYSA-N    		 COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccccc3 methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate;
    Mebendazole;
    4030
    39436
    V96
    ZINC000085994782    		 1 C25 H17 N O13 InChI=1S/C25H17NO13/c26-9
    (23(34)35)4-6-1-2-10(27)7
    (3-6)13-20(31)17-16(22(33
    )21(13)32)18(29)8-5-11(28
    )14(24(36)37)15(25(38)39)
    12(8)19(17)30/h1-3,5,9,27
    -28,31-33H,4,26H2,(H,34,3
    5)(H,36,37)(H,38,39)/t9-/
    m0/s1;
    VRXULZFQCGXCRV-VIFPVBQESA-N    		 N[C@@H](Cc1ccc(O)c(c1)c2c(O)c(O)c3C(=O)c
    4cc(O)c(C(O)=O)c(C(O)=O)c4C(=O)c3c2O)C(O
    )=O; N[CH](Cc1ccc(O)c(c1)c2c(O)c(O)c3C(=
    O)c4cc(O)c(C(O)=O)c(C(O)=O)c4C(=O)c3c2O)
    C(O)=O; c1cc(c(cc1C[C@@H](C(=O)O)N)c2c(c
    3c(c(c2O)O)C(=O)c4cc(c(c(c4C3=O)C(=O)O)C
    (=O)O)O)O)O; c1cc(c(cc1CC(C(=O)O)N)c2c(c
    3c(c(c2O)O)C(=O)c4cc(c(c(c4C3=O)C(=O)O)C
    (=O)O)O)O)O    		 7-[5-[(2~{S})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]-2-oxidanyl-phenyl]-3,5,6,8-tetrakis(oxidanyl)-9,10-bis(oxidanylidene)anthracene-1,2-dicarboxylic acid
    39437
    V97
    CHEMBL4741259    		 1 C20 H22 N4 O6 S2 InChI=1S/C20H22N4O6S2/c21
    -20-23-16(27)12-9-11(32-1
    8(12)24-20)4-2-1-3-10-5-7
    -14(31-10)17(28)22-13(19(
    29)30)6-8-15(25)26/h5,7,9
    ,13H,1-4,6,8H2,(H,22,28)(
    H,25,26)(H,29,30)(H3,21,2
    3,24,27)/t13-/m0/s1;
    IFTGJDSAOAUHRL-ZDUSSCGKSA-N    		 NC1=Nc2sc(CCCCc3sc(cc3)C(=O)N[C@@H](CCC(
    O)=O)C(O)=O)cc2C(=O)N1; c1cc(sc1CCCCc2cc
    3c(s2)N=C(NC3=O)N)C(=O)N[C@@H](CCC(=O)O)
    C(=O)O; c23sc(CCCCc1ccc(C(=O)NC(CCC(O)=O
    )C(O)=O)s1)cc2C(NC(=N3)N)=O; c1cc(sc1CCC
    Cc2cc3c(s2)N=C(NC3=O)N)C(=O)NC(CCC(=O)O)
    C(=O)O; NC1=Nc2sc(CCCCc3sc(cc3)C(=O)N[CH
    ](CCC(O)=O)C(O)=O)cc2C(=O)N1    		 N-{5-[4-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]thiophene-2-carbonyl}-L-glutamic acid
    39438
    V98
    ZINC000584905712    		 1 C31 H38 Cl N3 O4 S2 InChI=1S/C31H38ClN3O4S2/c
    32-28-12-10-26(11-13-28)2
    4-35(29-8-4-5-9-29)41(38,
    39)31-16-14-30(15-17-31)4
    0(36,37)34(22-25-6-2-1-3-
    7-25)23-27-18-20-33-21-19
    -27/h1-3,6-7,10-17,27,29,
    33H,4-5,8-9,18-24H2;
    SCLQBRLPJHXGKJ-UHFFFAOYSA-N    		 c1ccc(cc1)CN(CC2CCNCC2)S(=O)(=O)c3ccc(cc
    3)S(=O)(=O)N(Cc4ccc(cc4)Cl)C5CCCC5; Clc1
    ccc(CN(C2CCCC2)[S](=O)(=O)c3ccc(cc3)[S](
    =O)(=O)N(CC4CCNCC4)Cc5ccccc5)cc1    		 ~{N}4-[(4-chlorophenyl)methyl]-~{N}4-cyclopentyl-~{N}1-(phenylmethyl)-~{N}1-(piperidin-4-ylmethyl)benzene-1,4-disulfonamide
    39439
    V99
    ZINC000004294077    		 2 C6 H12 N4 S InChI=1S/C6H12N4S/c1-3-5-
    8-9-6(10(5)7)11-4-2/h3-4,
    7H2,1-2H3;
    OXLLCDWVFPLRIE-UHFFFAOYSA-N    		 CCc1nnc(n1N)SCC; CCSc1nnc(CC)n1N 3-ethyl-5-(ethylsulfanyl)-4H-1,2,4-triazol-4-amine
    39440
    V9A
    CHEMBL4789686    		 1 C20 H22 N4 O7 S InChI=1S/C20H22N4O7S/c21-
    20-23-16(27)12-9-11(32-18
    (12)24-20)4-2-1-3-10-5-7-
    14(31-10)17(28)22-13(19(2
    9)30)6-8-15(25)26/h5,7,9,
    13H,1-4,6,8H2,(H,22,28)(H
    ,25,26)(H,29,30)(H3,21,23
    ,24,27)/t13-/m0/s1;
    LYDGQYDYRQVOBF-ZDUSSCGKSA-N    		 c1cc(oc1CCCCc2cc3c(s2)N=C(NC3=O)N)C(=O)N
    C(CCC(=O)O)C(=O)O; c1cc(oc1CCCCc2cc3c(s2
    )N=C(NC3=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)
    O; NC1=Nc2sc(CCCCc3oc(cc3)C(=O)N[C@@H](C
    CC(O)=O)C(O)=O)cc2C(=O)N1; NC1=Nc2sc(CCC
    Cc3oc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)cc2
    C(=O)N1; OC(CCC(C(O)=O)NC(=O)c3ccc(CCCCc
    1cc2c(s1)N=C(N)NC2=O)o3)=O    		 N-{5-[4-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]furan-2-carbonyl}-L-glutamic acid
    39441
    V9B
    CHEMBL4873541
    ZINC000001394991    		 1 C9 H12 N2 O2 InChI=1S/C9H12N2O2/c1-3-8
    (12)6-4-7(11-5-6)9(13)10-
    2/h4-5,11H,3H2,1-2H3,(H,1
    0,13);
    CWMKCPQGJKUMBN-UHFFFAOYSA-N    		 CCC(=O)c1cc([nH]c1)C(=O)NC; CCC(=O)c1c[n
    H]c(c1)C(=O)NC    		 N-methyl-4-propanoyl-1H-pyrrole-2-carboxamide;
    N-methyl-4-propionyl-1H-pyrrole-2-carboxamide;
    1481809
    39442
    V9C
    CHEMBL1253290
    ZINC000006579502    		 0 C9 H11 N O2 InChI=1S/C9H11NO2/c11-9(1
    2)10-7-6-8-4-2-1-3-5-8/h1
    -5,10H,6-7H2,(H,11,12);
    FQCDZURCBARRDO-UHFFFAOYSA-N    		 c1ccc(cc1)CCNC(=O)O; OC(=O)NCCc1ccccc1 2-phenylethylcarbamic acid
    39443
    V9D
    ZINC000009871827    		 22 C8 H8 N2 O4 InChI=1S/C8H8N2O4/c11-7(9
    -13)5-2-1-3-6(4-5)8(12)10
    -14/h1-4,13-14H,(H,9,11)(
    H,10,12);
    OGCHBHAGINIXOG-UHFFFAOYSA-N    		 c1cc(cc(c1)C(=O)NO)C(=O)NO; C(=O)(NO)c1c
    ccc(c1)C(NO)=O; ONC(=O)c1cccc(c1)C(=O)NO    		 N~1~,N~3~-dihydroxybenzene-1,3-dicarboxamide
    39444
    V9E
    CHEMBL4849033    		 1 C13 H12 Cl N5 S InChI=1S/C13H12ClN5S/c1-1
    9-7-8(5-9-3-2-4-20-9)12(1
    8-19)10-6-11(14)17-13(15)
    16-10/h2-4,6-7H,5H2,1H3,(
    H2,15,16,17);
    VPCGXMWBHSCODI-UHFFFAOYSA-N    		 Cn1cc(c(n1)c2cc(nc(n2)N)Cl)Cc3cccs3; Cn1
    cc(Cc2sccc2)c(n1)c3cc(Cl)nc(N)n3    		 4-chloranyl-6-[1-methyl-4-(thiophen-2-ylmethyl)pyrazol-3-yl]pyrimidin-2-amine
    39445
    V9F    		 1 C29 H33 N5 O6 InChI=1S/C29H33N5O6/c1-29
    -18-33(28(37)31(2)27(29)3
    6)17-24-25(29)22-15-21(40
    -14-11-32-9-12-39-13-10-3
    2)7-8-23(22)34(24)16-19-3
    -5-20(6-4-19)26(35)30-38/
    h3-8,15,38H,9-14,16-18H2,
    1-2H3,(H,30,35)/t29-/m1/s
    1;
    OKUHUZQAZMDBHT-GDLZYMKVSA-N    		 CN1C(=O)[N]2Cc3n(Cc4ccc(cc4)C(=O)NO)c5cc
    c(OCCN6CCOCC6)cc5c3[C](C)(C2)C1=O; CN1C(
    =O)[N@@]2Cc3n(Cc4ccc(cc4)C(=O)NO)c5ccc(O
    CCN6CCOCC6)cc5c3[C@@](C)(C2)C1=O; C[C@@]
    12CN(Cc3c1c4cc(ccc4n3Cc5ccc(cc5)C(=O)NO)
    OCCN6CCOCC6)C(=O)N(C2=O)C; CC12CN(Cc3c1c
    4cc(ccc4n3Cc5ccc(cc5)C(=O)NO)OCCN6CCOCC6
    )C(=O)N(C2=O)C    		 Marbostat 200
    39446
    V9G    		 11 C22 H32 N10 O17 P3 InChI=1S/C22H32N10O17P3/c
    1-30-7-32(18-11(30)19(36)
    29-22(24)28-18)20-14(35)1
    2(33)8(46-20)3-44-50(37,3
    8)48-52(41,42)49-51(39,40
    )45-4-9-13(34)15(43-2)21(
    47-9)31-6-27-10-16(23)25-
    5-26-17(10)31/h5-9,12-15,
    20-21,33-35H,3-4H2,1-2H3,
    (H,37,38)(H,39,40)(H,41,4
    2)(H2,23,25,26)(H3,24,28,
    29,36)/t8-,9-,12-,13-,14-
    ,15-,20-,21-/m1/s1;
    WZAAWBDISKLAIE-NAGRZYTCSA-N    		 CN1C=[N](C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]
    ([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=
    O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cn
    c6c5ncnc6N)OC)O)O)O; CN1C=[N](C2=C1C(=O)
    NC(=N2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O
    P(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)OC)O
    )O)O; CO[CH]1[CH](O)[CH](CO[P](O)(=O)O[P
    ](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[
    CH]2O)[n]3cn(C)c4C(=O)NC(=Nc34)N)O[CH]1n
    5cnc6c(N)ncnc56; CO[C@@H]1[C@H](O)[C@@H]
    (CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[C@
    H]2O[C@H]([C@H](O)[C@@H]2O)[n]3cn(C)c4C(
    =O)NC(=Nc34)N)O[C@H]1n5cnc6c(N)ncnc56    		 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE-5'-(2'-O-METHYL)-ADENOSINE
    39447
    V9H
    CHEMBL4854042    		 1 C20 H26 N4 O3 InChI=1S/C20H26N4O3/c1-13
    (14-6-4-3-5-7-14)24-18(12
    -17(23-24)19(26)21-2)20(2
    7)22-15-8-10-16(25)11-9-1
    5/h3-7,12-13,15-16,25H,8-
    11H2,1-2H3,(H,21,26)(H,22
    ,27)/t13-,15-,16-/m0/s1;
    LEXSRVMWXAFLMV-BPUTZDHNSA-N    		 CC(c1ccccc1)n2c(cc(n2)C(=O)NC)C(=O)NC3CC
    C(CC3)O; CNC(=O)c1cc(n(n1)[C@@H](C)c2ccc
    cc2)C(=O)N[C@H]3CC[C@H](O)CC3; C[C@@H](c
    1ccccc1)n2c(cc(n2)C(=O)NC)C(=O)NC3CCC(CC
    3)O; CNC(=O)c1cc(n(n1)[CH](C)c2ccccc2)C(
    =O)N[CH]3CC[CH](O)CC3    		 3N-methyl-5N-(4-oxidanylcyclohexyl)-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide;
    N5-((1r,4S)-4-hydroxycyclohexyl)-N3-methyl-1-((S)-1-phenylethyl)-1H-pyrazole-3,5-dicarboxamide
    39448
    V9I
    ZINC000043729698    		 1 C10 H18 N2 O4 InChI=1S/C10H18N2O4/c1-3-
    16-10(14)12-6-4-5-8(7-12)
    9(13)11-15-2/h8H,3-7H2,1-
    2H3,(H,11,13)/t8-/m0/s1;
    CUKXABWTVVSDEP-QMMMGPOBSA-N    		 CCOC(=O)N1CCC[CH](C1)C(=O)NOC; CCOC(=O)N
    1CCC[C@@H](C1)C(=O)NOC; CONC(=O)C1CCCN(C
    1)C(=O)OCC; CCOC(=O)N1CCCC(C1)C(=O)NOC    		 ethyl (3S)-3-(methoxycarbamoyl)piperidine-1-carboxylate
    39449
    V9J
    CHEMBL3763743
    ZINC000142811360    		 2 C20 H13 F O3 S InChI=1S/C20H13FO3S/c21-1
    3-3-1-12(2-4-13)19-17-10-
    7-15(23)11-18(17)25-20(19
    )24-16-8-5-14(22)6-9-16/h
    1-11,22-23H;
    UDBMVVLTKJMPCJ-UHFFFAOYSA-N    		 c1cc(ccc1c2c3ccc(cc3sc2Oc4ccc(cc4)O)O)F;
    Oc1ccc(Oc2sc3cc(O)ccc3c2c4ccc(F)cc4)cc1
    ; c1c(ccc(c1)O)Oc3sc2c(ccc(c2)O)c3c4ccc(
    cc4)F    		 3-(4-fluorophenyl)-2-(4-hydroxyphenoxy)-1-benzothiophene-6-ol
    39450
    V9K
    CHEMBL4865767    		 1 C21 H26 N2 O4 InChI=1S/C21H26N2O4/c1-13
    (14-6-4-3-5-7-14)19-17(12
    -18(27-19)21(26)22-2)20(2
    5)23-15-8-10-16(24)11-9-1
    5/h3-7,12-13,15-16,24H,8-
    11H2,1-2H3,(H,22,26)(H,23
    ,25)/t13-,15-,16-/m0/s1;
    BRAMSTZRKUJRKS-BPUTZDHNSA-N    		 CNC(=O)c1oc([C@@H](C)c2ccccc2)c(c1)C(=O)
    N[C@H]3CC[C@H](O)CC3; CC(c1ccccc1)c2c(cc
    (o2)C(=O)NC)C(=O)NC3CCC(CC3)O; CNC(=O)c1
    oc([CH](C)c2ccccc2)c(c1)C(=O)N[CH]3CC[CH
    ](O)CC3; C[C@@H](c1ccccc1)c2c(cc(o2)C(=O
    )NC)C(=O)NC3CCC(CC3)O    		 2N-methyl-4N-(4-oxidanylcyclohexyl)-5-[(1S)-1-phenylethyl]furan-2,4-dicarboxamide;
    N4-hydroxycyclohexyl-N2-methyl-5-phenylethyl-furan-2,4-dicarboxamide
    39451
    V9M    		 0 C15 H32 N O2 InChI=1S/C15H31NO2/c1-11(
    2)13(14(17)18)16(7)9-8-12
    (3)10-15(4,5)6/h11-13H,8-
    10H2,1-7H3,(H,17,18)/p+1/
    t12-,13-/m0/s1;
    OJDKVOGMPHTYGS-STQMWFEESA-O    		 C[C@@H](CC[NH+](C)[C@@H](C(C)C)C(=O)O)CC
    (C)(C)C; CC(C)[CH]([NH+](C)CC[CH](C)CC(C
    )(C)C)C(O)=O; CC(C)[C@H]([NH+](C)CC[C@H]
    (C)CC(C)(C)C)C(O)=O; CC(C)C(C(=O)O)[NH+]
    (C)CCC(C)CC(C)(C)C; C(C(C(C)C)[NH+](CCC(
    CC(C)(C)C)C)C)(O)=O    		 (3R)-N-[(1S)-1-carboxy-2-methylpropyl]-N,3,5,5-tetramethylhexan-1-aminium
    39452
    V9N
    CHEMBL4848969    		 1 C23 H24 N2 O4 InChI=1S/C23H24N2O4/c1-23
    (14-6-4-3-5-7-14)12-29-20
    -15(22(27)24-2)8-13(9-18(
    20)23)21(26)25-19-16-10-2
    8-11-17(16)19/h3-9,16-17,
    19H,10-12H2,1-2H3,(H,24,2
    7)(H,25,26)/t16-,17+,19+,
    23-/m0/s1;
    RDGLEZJKVBSRJX-MUCNXURCSA-N    		 CNC(=O)c1cc(cc2c1OC[C]2(C)c3ccccc3)C(=O)
    NC4[CH]5COC[CH]45; C[C@]1(COc2c1cc(cc2C(
    =O)NC)C(=O)NC3[C@H]4[C@@H]3COC4)c5ccccc5
    ; CC1(COc2c1cc(cc2C(=O)NC)C(=O)NC3C4C3CO
    C4)c5ccccc5; CNC(=O)c1cc(cc2c1OC[C@@]2(C
    )c3ccccc3)C(=O)NC4[C@@H]5COC[C@H]45    		 (3S)-N7,3-dimethyl-N5-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide;
    rac-N5-((1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl)-N7,3-dimethyl-3-phenyl-2,3-dihydrobenzofuran-5,7-dicarboxamide
    39453
    V9O    		 1 C24 H17 N O11 InChI=1S/C24H17NO11/c25-4
    -3-7-1-2-10(26)8(5-7)13-2
    0(30)17-16(22(32)21(13)31
    )18(28)9-6-11(27)14(23(33
    )34)15(24(35)36)12(9)19(1
    7)29/h1-2,5-6,26-27,30-32
    H,3-4,25H2,(H,33,34)(H,35
    ,36);
    QPCFHDQETKDGHT-UHFFFAOYSA-N    		 NCCc1ccc(O)c(c1)c2c(O)c(O)c3C(=O)c4cc(O)
    c(C(O)=O)c(C(O)=O)c4C(=O)c3c2O; c1cc(c(c
    c1CCN)c2c(c3c(c(c2O)O)C(=O)c4cc(c(c(c4C3
    =O)C(=O)O)C(=O)O)O)O)O    		 7-[5-(2-azanylethyl)-2-oxidanyl-phenyl]-3,5,6,8-tetrakis(oxidanyl)-9,10-bis(oxidanylidene)anthracene-1,2-dicarboxylic acid
    39454
    V9P
    ZINC000002569851    		 2 C5 H7 Cl N2 InChI=1S/C5H7ClN2/c6-1-3-
    8-4-2-7-5-8/h2,4-5H,1,3H2;
    WQRYDDUXWFSPQG-UHFFFAOYSA-N    		 c1cn(cn1)CCCl; ClCCn1ccnc1 1-(2-chloroethyl)-1H-imidazole
    39455
    V9Q
    CHEMBL4874566    		 1 C24 H23 N3 O4 InChI=1S/C24H23N3O4/c1-25
    -24(29)16-8-12(23(28)27-2
    1-18-9-30-10-19(18)21)7-1
    5-17(11-31-22(15)16)13-3-
    2-4-20-14(13)5-6-26-20/h2
    -8,17-19,21,26H,9-11H2,1H
    3,(H,25,29)(H,27,28)/t17-
    ,18-,19+,21+/m0/s1;
    MXVFNUYYLNWAFZ-CTAFRAEOSA-N    		 CNC(=O)c1cc(cc2[CH](COc12)c3cccc4[nH]ccc
    34)C(=O)NC5[CH]6COC[CH]56; CNC(=O)c1cc(c
    c2c1OCC2c3cccc4c3cc[nH]4)C(=O)NC5C6C5COC
    6; CNC(=O)c1cc(cc2c1OC[C@H]2c3cccc4c3cc[
    nH]4)C(=O)NC5[C@H]6[C@@H]5COC6; CNC(=O)c
    1cc(cc2[C@@H](COc12)c3cccc4[nH]ccc34)C(=
    O)NC5[C@@H]6COC[C@H]56    		 (3S)-3-(1H-indol-4-yl)-N7-methyl-N5-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide;
    N5-((1R,5S,6r)-3-oxabicyclo[3.1.0]hexan-6-yl)-3-(1H-indol-4-yl)-N7-methyl-2,3-dihydrobenzofuran-5,7-dicarboxamide
    39456
    V9R    		 1 C31 H41 N5 O7 InChI=1S/C31H41N5O7/c1-31
    (2,3)43-30(42)35-22-10-7-
    15-36(29(22)41)24(16-19-1
    1-12-19)27(39)34-23(17-21
    -13-14-32-26(21)38)25(37)
    28(40)33-18-20-8-5-4-6-9-
    20/h4-10,15,19,21,23-25,3
    7H,11-14,16-18H2,1-3H3,(H
    ,32,38)(H,33,40)(H,34,39)
    (H,35,42)/t21-,23-,24+,25
    -/m0/s1;
    FRACPXUHUTXLCX-CGBRIMPHSA-N    		 CC(C)(C)OC(=O)NC1=CC=CN(C1=O)[C@H](CC2CC
    2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](C(
    =O)NCc4ccccc4)O; CC(C)(C)OC(=O)NC1=CC=CN
    (C1=O)C(CC2CC2)C(=O)NC(CC3CCNC3=O)C(C(=O
    )NCc4ccccc4)O; CC(C)(C)OC(=O)NC1=CC=CN([
    CH](CC2CC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH]
    (O)C(=O)NCc4ccccc4)C1=O; CC(C)(C)OC(=O)N
    C1=CC=CN([C@H](CC2CC2)C(=O)N[C@@H](C[C@@
    H]3CCNC3=O)[C@H](O)C(=O)NCc4ccccc4)C1=O    		 ~{tert}-butyl ~{N}-[1-[(2~{R})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{S})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate;
    (R,S,S)-13b;
    13b-H;
    ketoamide inhibitor 13b (bound)
    39457
    V9S    		 3 C35 H31 N5 O4 S InChI=1S/C35H31N5O4S/c41-
    33(36-21-24-10-5-2-6-11-2
    4)30-22-45-35(38-30)40-39
    -29-13-7-12-25-14-15-26(2
    0-27(25)29)28-16-17-31(32
    (37-28)34(42)43)44-19-18-
    23-8-3-1-4-9-23/h1-6,8-11
    ,14-17,20,22H,7,12-13,18-
    19,21H2,(H,36,41)(H,38,40
    )(H,42,43)/b39-29+;
    LPGFMHLHQPZQLK-YWIBTEMISA-N    		 OC(=O)c1nc(ccc1OCCc2ccccc2)c3ccc4CCCC(=N
    /Nc5scc(n5)C(=O)NCc6ccccc6)\c4c3; s5c(N/
    N=C4/c3c(ccc(c1ccc(c(C(O)=O)n1)OCCc2cccc
    c2)c3)CCC4)nc(c5)C(NCc6ccccc6)=O; OC(=O)
    c1nc(ccc1OCCc2ccccc2)c3ccc4CCCC(=NNc5scc
    (n5)C(=O)NCc6ccccc6)c4c3; c1ccc(cc1)CCOc
    2ccc(nc2C(=O)O)c3ccc4c(c3)/C(=N/Nc5nc(cs
    5)C(=O)NCc6ccccc6)/CCC4; c1ccc(cc1)CCOc2
    ccc(nc2C(=O)O)c3ccc4c(c3)C(=NNc5nc(cs5)C
    (=O)NCc6ccccc6)CCC4    		 6-[(8E)-8-{2-[4-(benzylcarbamoyl)-1,3-thiazol-2-yl]hydrazinylidene}-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(2-phenylethoxy)pyridine-2-carboxylic acid
    39458
    V9T    		 1 C28 H38 N6 O3 InChI=1S/C28H38N6O3/c1-29
    -23-13-24(32-18-31-23)33-
    11-3-10-28(37,17-33)15-30
    -26(36)21-7-4-19(12-22(21
    )35)14-34-16-27(8-2-9-27)
    25(34)20-5-6-20/h4,7,12-1
    3,18,20,25,35,37H,2-3,5-6
    ,8-11,14-17H2,1H3,(H,30,3
    6)(H,29,31,32)/t25-,28+/m
    0/s1;
    JWBZACHWPMPYIU-LBNVMWSVSA-N    		 CNc1cc(ncn1)N2CCCC(C2)(CNC(=O)c3ccc(cc3O
    )CN4CC5(C4C6CC6)CCC5)O; CNc1cc(ncn1)N2CC
    C[C@](C2)(CNC(=O)c3ccc(cc3O)CN4CC5([C@@H
    ]4C6CC6)CCC5)O; CNc1cc(ncn1)N2CCC[C@@](O
    )(CNC(=O)c3ccc(CN4CC5(CCC5)[C@@H]4C6CC6)
    cc3O)C2; CNc1cc(ncn1)N2CCC[C](O)(CNC(=O)
    c3ccc(CN4CC5(CCC5)[CH]4C6CC6)cc3O)C2    		 4-[[(3S)-3-cyclopropyl-2-azaspiro[3.3]heptan-2-yl]methyl]-N-[[(3R)-1-[6-(methylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-2-oxidanyl-benzamide
    39459
    V9U
    ZINC000136955503    		 2 C8 H5 Cl N2 O InChI=1S/C8H5ClN2O/c9-4-1
    -2-5-6(3-4)8(12)11-7(5)10
    /h1-3H,(H2,10,11,12);
    KLICXIFDRLZSGO-UHFFFAOYSA-N    		 c1cc2c(cc1Cl)C(=O)N=C2N; NC1=NC(=O)c2cc(
    Cl)ccc12    		 3-azanyl-6-chloranyl-isoindol-1-one
    39460
    V9V
    CHEMBL4790375    		 1 C19 H20 N4 O6 S2 InChI=1S/C19H20N4O6S2/c20
    -19-22-15(26)11-8-10(31-1
    7(11)23-19)3-1-2-9-4-6-13
    (30-9)16(27)21-12(18(28)2
    9)5-7-14(24)25/h4,6,8,12H
    ,1-3,5,7H2,(H,21,27)(H,24
    ,25)(H,28,29)(H3,20,22,23
    ,26)/t12-/m0/s1;
    VCNJYHGDMDELAI-LBPRGKRZSA-N    		 c21C(NC(=Nc1sc(c2)CCCc3ccc(C(NC(CCC(=O)O
    )C(=O)O)=O)s3)N)=O; c1cc(sc1CCCc2cc3c(s2
    )N=C(NC3=O)N)C(=O)NC(CCC(=O)O)C(=O)O; NC
    1=Nc2sc(CCCc3sc(cc3)C(=O)N[CH](CCC(O)=O)
    C(O)=O)cc2C(=O)N1; NC1=Nc2sc(CCCc3sc(cc3
    )C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2C(=O)N1
    ; c1cc(sc1CCCc2cc3c(s2)N=C(NC3=O)N)C(=O)
    N[C@@H](CCC(=O)O)C(=O)O    		 N-(5-{3-[(1S,7R,8R,9S)-4-amino-2-oxo-7lambda~4~-thia-3,5-diazatetracyclo[4.3.0.0~1,7~.0~7,9~]nona-3,5-dien-8-yl]propyl}thiophene-2-carbonyl)-L-glutamic acid
    39461
    V9W    		 1 C32 H41 N7 O InChI=1S/C32H41N7O/c1-31(
    2)12-15-38(16-13-31)21-25
    -9-10-26-27(17-25)37-29(3
    6-26)19-32(40)11-6-14-39(
    22-32)30-18-28(34-23-35-3
    0)33-20-24-7-4-3-5-8-24/h
    3-5,7-10,17-18,23,40H,6,1
    1-16,19-22H2,1-2H3,(H,36,
    37)(H,33,34,35)/t32-/m1/s
    1;
    YTMRIXJBQMOKPZ-JGCGQSQUSA-N    		 CC1(C)CCN(CC1)Cc2ccc3[nH]c(C[C]4(O)CCCN(
    C4)c5cc(NCc6ccccc6)ncn5)nc3c2; CC1(C)CCN
    (CC1)Cc2ccc3[nH]c(C[C@]4(O)CCCN(C4)c5cc(
    NCc6ccccc6)ncn5)nc3c2; CC1(CCN(CC1)Cc2cc
    c3c(c2)nc([nH]3)C[C@@]4(CCCN(C4)c5cc(ncn
    5)NCc6ccccc6)O)C; CC1(CCN(CC1)Cc2ccc3c(c
    2)nc([nH]3)CC4(CCCN(C4)c5cc(ncn5)NCc6ccc
    cc6)O)C    		 (3~{R})-3-[[5-[(4,4-dimethylpiperidin-1-yl)methyl]-1~{H}-benzimidazol-2-yl]methyl]-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-ol
    39462
    V9X
    CHEMBL1338144
    ZINC000000192347    		 2 C11 H12 N2 O InChI=1S/C11H12N2O/c12-11
    (14)6-5-8-7-13-10-4-2-1-3
    -9(8)10/h1-4,7,13H,5-6H2,
    (H2,12,14);
    OTVHXWFANORBAK-UHFFFAOYSA-N    		 c1ccc2c(c1)c(c[nH]2)CCC(=O)N; NC(=O)CCc1
    c[nH]c2ccccc12; NC(=O)CCc1c[NH]c2ccccc21    		 3-(1H-indol-3-yl)propanamide
    39463
    V9Y
    ZINC000005260243    		 8 C6 H6 N2 O5 InChI=1S/C6H6N2O5/c9-5(7-
    11)3-1-2-4(13-3)6(10)8-12
    /h1-2,11-12H,(H,7,9)(H,8,
    10);
    PJWJTAUUGOFUIE-UHFFFAOYSA-N    		 c1cc(oc1C(=O)NO)C(=O)NO; C(=O)(NO)c1ccc(
    o1)C(=O)NO; ONC(=O)c1oc(cc1)C(=O)NO    		 N~2~,N~5~-dihydroxyfuran-2,5-dicarboxamide
    39464
    V9Z
    CHEMBL4878540    		 1 C27 H30 N2 O3 InChI=1S/C27H30N2O3/c1-19
    -15-23(16-20(2)26(19)32-4
    )27(31)29(18-25(30)28-3)1
    7-24(21-11-7-5-8-12-21)22
    -13-9-6-10-14-22/h5-16,24
    H,17-18H2,1-4H3,(H,28,30);
    NLJFSVIZSWAERX-UHFFFAOYSA-N    		 CNC(=O)CN(CC(c1ccccc1)c2ccccc2)C(=O)c3cc
    (C)c(OC)c(C)c3; Cc1cc(cc(c1OC)C)C(=O)N(C
    C(c2ccccc2)c3ccccc3)CC(=O)NC    		 N-(2,2-diphenylethyl)-4-methoxy-3,5-dimethyl-N-[2-(methylamino)-2-oxidanylidene-ethyl]benzamide;
    N-(2,2-diphenylethyl)-4-methoxy-3,5-dimethyl-N-(2-(methylamino)-2-oxoethyl)benzamide
    39465
    VA
    ZINC000059696286    		 2 C20 H38 O2 InChI=1S/C20H38O2/c1-3-4-
    5-6-7-8-9-10-11-12-13-14-
    15-16-17-18-19-22-20(2)21
    /h8-9H,3-7,10-19H2,1-2H3/
    b9-8-;
    QSZKEDWVAOAFQY-HJWRWDBZSA-N    		 O=C(OCCCCCCCCCC\C=C/CCCCCC)C; CCCCCC\C=C
    /CCCCCCCCCCOC(=O)C; CCCCCCC=CCCCCCCCCCCO
    C(C)=O; CCCCCCC=CCCCCCCCCCCOC(=O)C; CCCC
    CC\C=C/CCCCCCCCCCOC(C)=O    		 (Z)-OCTADEC-11-ENYL ACETATE
    39466
    VA0    		 1 C37 H45 N O12 InChI=1S/C37H45NO12/c1-16
    -11-10-12-17(2)36(46)38-2
    3-15-24(40)26-27(32(23)44
    )31(43)21(6)34-28(26)35(4
    5)37(8,50-34)48-14-13-25(
    47-9)18(3)33(49-22(7)39)2
    0(5)30(42)19(4)29(16)41/h
    10-16,18-20,25,29-30,33,4
    1-43H,1-9H3,(H,38,46)/b11
    -10?,14-13+,17-12-/t16-,1
    8+,19+,20+,25-,29-,30+,33
    +,37-/m0/s1;
    BTVYFIMKUHNOBZ-YVIRQOHVSA-N    		 Cc1c(c2c3c4c1OC(C4=O)(OC=CC(C(C(C(C(C(C(
    C(C=CC=C(C(=O)NC(=CC3=O)C2=O)C)C)O)C)O)C
    )OC(=O)C)C)OC)C)O; Cc1c(c2c3c4c1O[C@@](C
    4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@
    @H]([C@@H]([C@H]([C@H](/C=C\C=C(/C(=O)NC
    (=CC3=O)C2=O)\C)C)O)C)O)C)OC(=O)C)C)OC)C
    )O; CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4
    C(=O)C(=CC(=O)c4c3C2=O)NC(=O)\C(=C/C=C\[
    C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](
    C)[C@H](OC(C)=O)[C@@H]1C)C; CO[CH]1C=CO[
    C]2(C)Oc3c(C)c(O)c4C(=O)C(=CC(=O)c4c3C2=
    O)NC(=O)C(=CC=C[CH](C)[CH](O)[CH](C)[CH]
    (O)[CH](C)[CH](OC(C)=O)[CH]1C)C; CC(=O)O
    C1C(C)C(OC)C=COC2(C)Oc3c(C)c(O)c4C(=O)C(
    =CC(=O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C
    (C)C(O)C1C    		 Rifamycin S;
    (2S,12Z,14Z,16S,17S,18R,19R,20R,21S,22R,23S,24E)-5,17,19-trihydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,6,9,11-tetraoxo-1,2,6,9-tetrahydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate
    39467
    VA1
    CHEMBL235073
    ZINC000170095921    		 2 C11 H10 B N O4 S InChI=1S/C11H10BNO4S/c14-
    6-13(7-15)5-8-1-2-10-9(3-
    8)4-11(18-10)12(16)17/h1-
    4,6-7,16-17H,5H2;
    GVTZPLCQJFQOTQ-UHFFFAOYSA-N    		 OB(O)c1sc2ccc(CN(C=O)C=O)cc2c1; B(c1cc2c
    c(ccc2s1)CN(C=O)C=O)(O)O; O=CN(C=O)Cc2cc
    1c(sc(c1)B(O)O)cc2    		 {5-[(DIFORMYLAMINO)METHYL]-1-BENZOTHIEN-2-YL}BORONIC ACID;
    5-DIFORMYLAMINOMETHYL-BENZO[B]THIOPHEN-2-BORONIC ACID
    39468
    VA3
    DB04219    		 1 O8 V3 InChI=1S/H2O.7O.3V/h1H2;;
    ;;;;;;;;/q;;;;;;;-1;;;+1/
    p-1;
    YEAGUQJQPBKCCU-UHFFFAOYSA-M    		 O.[O-].O=[V](=O)O[V]O[V](=O)=O; [O-]=[V]
    ([O])(O[V](=O)=O)O[V](=O)=O    		 TRIVANADATE
    39469
    VA4    		 1 C11 H17 Cl N5 O11 P3 InChI=1S/C11H17ClN5O11P3/
    c12-11(29(19,20)21)30(22,
    23)28-31(24,25)26-2-6-5(1
    8)1-7(27-6)17-4-16-8-9(13
    )14-3-15-10(8)17/h3-7,11,
    18H,1-2H2,(H,22,23)(H,24,
    25)(H2,13,14,15)(H2,19,20
    ,21)/t5-,6+,7+,11+/m0/s1;
    VNWJWEHIFBMHOO-ZSJKCOSDSA-N    		 Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO
    [P](O)(=O)O[P](O)(=O)[C@H](Cl)[P](O)(O)=
    O)O3; n1c(c2c(nc1)n(cn2)C3OC(C(C3)O)COP(
    =O)(O)OP(O)(C(P(=O)(O)O)Cl)=O)N; c1nc(c2
    c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)OP(=O)(C(
    P(=O)(O)O)Cl)O)O)N; c1nc(c2c(n1)n(cn2)[C
    @H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)([C
    @@H](P(=O)(O)O)Cl)O)O)N; Nc1ncnc2n(cnc12
    )[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=
    O)[CH](Cl)[P](O)(O)=O)O3    		 5'-O-[(R)-{[(R)-[(R)-chloro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2'-deoxyadenosine
    39470
    VA5    		 1 C11 H16 Cl F N5 O11 P3 InChI=1S/C11H16ClFN5O11P3
    /c12-11(13,30(20,21)22)31
    (23,24)29-32(25,26)27-2-6
    -5(19)1-7(28-6)18-4-17-8-
    9(14)15-3-16-10(8)18/h3-7
    ,19H,1-2H2,(H,23,24)(H,25
    ,26)(H2,14,15,16)(H2,20,2
    1,22)/t5-,6-,7+,11-/m1/s1;
    MGXOAMBWOAGILL-FHZUQPTBSA-N    		 Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](
    O)(=O)O[P](O)(=O)[C](F)(Cl)[P](O)(O)=O)O
    3; Nc1ncnc2n(cnc12)[C@@H]3C[C@@H](O)[C@@
    H](CO[P](O)(=O)O[P](O)(=O)[C@@](F)(Cl)[P
    ](O)(O)=O)O3; c1nc(c2c(n1)n(cn2)C3CC(C(O
    3)COP(=O)(O)OP(=O)(C(F)(P(=O)(O)O)Cl)O)O
    )N; c1nc(c2c(n1)n(cn2)[C@@H]3C[C@H]([C@H
    ](O3)COP(=O)(O)OP(=O)([C@](F)(P(=O)(O)O)
    Cl)O)O)N; P(=O)(O)(OP(O)(C(Cl)(P(O)(O)=O
    )F)=O)OCC3OC(n1cnc2c1ncnc2N)CC3O    		 9-{5-O-[(R)-{[(R)-[(S)-chloro(fluoro)phosphonomethyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2-deoxy-alpha-D-threo-pentofuranosyl}-9H-purin-6-amine
    39471
    VA6    		 1 C11 H16 F2 N5 O11 P3 InChI=1S/C11H16F2N5O11P3/
    c12-11(13,30(20,21)22)31(
    23,24)29-32(25,26)27-2-6-
    5(19)1-7(28-6)18-4-17-8-9
    (14)15-3-16-10(8)18/h3-7,
    19H,1-2H2,(H,23,24)(H,25,
    26)(H2,14,15,16)(H2,20,21
    ,22)/t5-,6+,7-/m0/s1;
    QVHRTXWVFSLQPZ-XVMARJQXSA-N    		 Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](
    O)(=O)O[P](O)(=O)C(F)(F)[P](O)(O)=O)O3;
    c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)OP
    (=O)(C(F)(F)P(=O)(O)O)O)O)N; n1c(c2c(nc1
    )n(cn2)C3CC(O)C(COP(O)(=O)OP(C(P(O)(O)=O
    )(F)F)(O)=O)O3)N; c1nc(c2c(n1)n(cn2)[C@@
    H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(C(F
    )(F)P(=O)(O)O)O)O)N; Nc1ncnc2n(cnc12)[C@
    @H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(
    =O)C(F)(F)[P](O)(O)=O)O3    		 9-{2-deoxy-5-O-[(S)-{[(S)-[difluoro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-D-erythro-pentofuranosyl}-9H-purin-6-amine
    39472
    VA7    		 1 C11 H16 Cl2 N5 O11 P3 InChI=1S/C11H16Cl2N5O11P3
    /c12-11(13,30(20,21)22)31
    (23,24)29-32(25,26)27-2-6
    -5(19)1-7(28-6)18-4-17-8-
    9(14)15-3-16-10(8)18/h3-7
    ,19H,1-2H2,(H,23,24)(H,25
    ,26)(H2,14,15,16)(H2,20,2
    1,22)/t5-,6+,7+/m0/s1;
    AQFODBPFKZIBHW-RRKCRQDMSA-N    		 c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)OP
    (=O)(C(P(=O)(O)O)(Cl)Cl)O)O)N; Nc1ncnc2n
    (cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O
    )O[P](O)(=O)C(Cl)(Cl)[P](O)(O)=O)O3; n1c
    (c2c(nc1)n(cn2)C3OC(C(C3)O)COP(=O)(O)OP(
    O)(C(P(O)(O)=O)(Cl)Cl)=O)N; c1nc(c2c(n1)
    n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O
    P(=O)(C(P(=O)(O)O)(Cl)Cl)O)O)N; Nc1ncnc2
    n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[
    P](O)(=O)C(Cl)(Cl)[P](O)(O)=O)O3    		 2'-deoxy-5'-O-[(R)-{[(R)-[dichloro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine
    39473
    VA8    		 1 C33 H42 N8 O2 InChI=1S/C33H42N8O2/c1-32
    (2)12-15-40(16-13-32)19-2
    4-7-9-25(10-8-24)31(42)35
    -20-33(43)11-4-14-41(21-3
    3)29-17-28(37-23-38-29)34
    -18-26-5-3-6-27-30(26)39-
    22-36-27/h3,5-10,17,22-23
    ,43H,4,11-16,18-21H2,1-2H
    3,(H,35,42)(H,36,39)(H,34
    ,37,38)/t33-/m1/s1;
    IASLOXMPEUOUSU-MGBGTMOVSA-N    		 CC1(C)CCN(CC1)Cc2ccc(cc2)C(=O)NC[C@]3(O)
    CCCN(C3)c4cc(NCc5cccc6nc[nH]c56)ncn4; CC
    1(C)CCN(CC1)Cc2ccc(cc2)C(=O)NC[C]3(O)CCC
    N(C3)c4cc(NCc5cccc6nc[nH]c56)ncn4; CC1(C
    CN(CC1)Cc2ccc(cc2)C(=O)NC[C@@]3(CCCN(C3)
    c4cc(ncn4)NCc5cccc6c5[nH]cn6)O)C; CC1(CC
    N(CC1)Cc2ccc(cc2)C(=O)NCC3(CCCN(C3)c4cc(
    ncn4)NCc5cccc6c5[nH]cn6)O)C    		 ~{N}-[[(3~{R})-1-[6-(3~{H}-benzimidazol-4-ylmethylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-4-[(4,4-dimethylpiperidin-1-yl)methyl]benzamide
    39474
    VA9
    CHEMBL2037378
    ZINC000061389537    		 1 C26 H19 N O12 InChI=1S/C26H19NO12/c1-8(
    28)27-5-4-9-2-3-12(29)10(
    6-9)15-22(33)19-18(24(35)
    23(15)34)20(31)11-7-13(30
    )16(25(36)37)17(26(38)39)
    14(11)21(19)32/h2-3,6-7,2
    9-30,33-35H,4-5H2,1H3,(H,
    27,28)(H,36,37)(H,38,39);
    IHLWXZNPOVMUFQ-UHFFFAOYSA-N    		 CC(=O)NCCc1ccc(O)c(c1)c2c(O)c(O)c3C(=O)c
    4cc(O)c(C(O)=O)c(C(O)=O)c4C(=O)c3c2O; CC
    (=O)NCCc1ccc(c(c1)c2c(c3c(c(c2O)O)C(=O)c
    4cc(c(c(c4C3=O)C(=O)O)C(=O)O)O)O)O    		 7-[5-(2-acetamidoethyl)-2-oxidanyl-phenyl]-3,5,6,8-tetrakis(oxidanyl)-9,10-bis(oxidanylidene)anthracene-1,2-dicarboxylic acid
    39475
    VAA
    ZINC000031976707    		 4 C15 H24 N8 O6 S InChI=1S/C15H24N8O6S/c1-6
    (2)8(16)14(26)22-30(27,28
    )21-3-7-10(24)11(25)15(29
    -7)23-5-20-9-12(17)18-4-1
    9-13(9)23/h4-8,10-11,15,2
    1,24-25H,3,16H2,1-2H3,(H,
    22,26)(H2,17,18,19)/t7-,8
    +,10-,11-,15-/m1/s1;
    ILBDFTSSTCBHRF-CYUGOOACSA-N    		 CC(C)[C@H](N)C(=O)N[S](=O)(=O)NC[C@H]1O[
    C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23;
    O=C(NS(=O)(=O)NCC3OC(n2cnc1c(ncnc12)N)C(
    O)C3O)C(N)C(C)C; CC(C)[C@@H](C(=O)NS(=O)
    (=O)NC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc
    3c2ncnc3N)O)O)N; CC(C)C(C(=O)NS(=O)(=O)N
    CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)N; CC(C)[
    CH](N)C(=O)N[S](=O)(=O)NC[CH]1O[CH]([CH]
    (O)[CH]1O)n2cnc3c(N)ncnc23    		 N-[VALINYL]-N'-[ADENOSYL]-DIAMINOSUFONE
    39476
    VAB
    CHEMBL2059001
    ZINC000001573697    		 4 C14 H14 N2 O3 S2 InChI=1S/C14H14N2O3S2/c1-
    2-7-20-14-16-10-4-3-9(8-1
    1(10)21-14)15-12(17)5-6-1
    3(18)19/h2-4,8H,1,5-7H2,(
    H,15,17)(H,18,19);
    MTRGAKUTJCSVKA-UHFFFAOYSA-N    		 O=C(O)CCC(=O)Nc1ccc2nc(SC/C=C)sc2c1; C=C
    CSc1nc2ccc(cc2s1)NC(=O)CCC(=O)O; OC(=O)C
    CC(=O)Nc1ccc2nc(SCC=C)sc2c1    		 4-oxo-4-{[2-(prop-2-en-1-ylsulfanyl)-1,3-benzothiazol-6-yl]amino}butanoic acid
    39477
    VAC
    CHEMBL109952
    ZINC000003915219    		 4 C39 H42 N2 O5 InChI=1S/C39H42N2O5/c42-3
    1(21-29(19-25-11-3-1-4-12
    -25)38(45)40-36-32-17-9-7
    -15-27(32)23-34(36)43)22-
    30(20-26-13-5-2-6-14-26)3
    9(46)41-37-33-18-10-8-16-
    28(33)24-35(37)44/h1-18,2
    9-31,34-37,42-44H,19-24H2
    ,(H,40,45)(H,41,46)/t29-,
    30-,34-,35-,36+,37+/m1/s1;
    NNOFYWJFSHHUJW-NDYAMACHSA-N    		 O=C(NC2c1ccccc1CC2O)C(Cc3ccccc3)CC(O)CC(
    C(=O)NC5c4ccccc4CC5O)Cc6ccccc6; c1ccc(cc
    1)CC(CC(CC(Cc2ccccc2)C(=O)NC3c4ccccc4CC3
    O)O)C(=O)NC5c6ccccc6CC5O; O[C@@H](C[C@@H
    ](Cc1ccccc1)C(=O)N[C@@H]2[C@H](O)Cc3cccc
    c23)C[C@@H](Cc4ccccc4)C(=O)N[C@@H]5[C@H]
    (O)Cc6ccccc56; c1ccc(cc1)C[C@H](CC(C[C@@
    H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3
    O)O)C(=O)N[C@H]5c6ccccc6C[C@H]5O; O[CH](
    C[CH](Cc1ccccc1)C(=O)N[CH]2[CH](O)Cc3ccc
    cc23)C[CH](Cc4ccccc4)C(=O)N[CH]5[CH](O)C
    c6ccccc56    		 N,N-BIS(2-HYDROXY-1-INDANYL)-2,6- DIPHENYLMETHYL-4-HYDROXY-1,7-HEPTANDIAMIDE
    39478
    VAD
    CHEMBL1162481
    ZINC000000389854    		 1 C5 H10 O3 InChI=1S/C5H10O3/c1-3(2)4
    (6)5(7)8/h3-4,6H,1-2H3,(H
    ,7,8)/t4-/m1/s1;
    NGEWQZIDQIYUNV-SCSAIBSYSA-N    		 CC(C)[C@H](C(=O)O)O; CC(C)[C@@H](O)C(O)=
    O; CC(C)C(C(=O)O)O; CC(C)[CH](O)C(O)=O;
    O=C(O)C(O)C(C)C    		 DEAMINOHYDROXYVALINE
    39479
    VAE
    ZINC000089469899    		 1 C16 H12 O6 InChI=1S/C16H12O6/c17-14-
    11(15(18)19)7-4-8-12(14)2
    2-13(16(20)21)9-10-5-2-1-
    3-6-10/h1-9,17H,(H,18,19)
    (H,20,21)/b13-9+;
    GJZVTQNBNWGGSJ-UKTHLTGXSA-N    		 OC(=O)C(Oc1cccc(C(O)=O)c1O)=Cc2ccccc2; c
    1ccc(cc1)C=C(C(=O)O)Oc2cccc(c2O)C(=O)O;
    OC(=O)C(\Oc1cccc(C(O)=O)c1O)=C/c2ccccc2;
    c1ccc(cc1)/C=C(\C(=O)O)/Oc2cccc(c2O)C(=
    O)O; O=C(O)c2cccc(O/C(C(=O)O)=C/c1ccccc1
    )c2O    		 3-{[(E)-1-carboxy-2-phenylethenyl]oxy}-2-hydroxybenzoic acid
    39480
    VAF    		 0 C6 H13 N O InChI=1S/C6H13NO/c1-4(2)6
    (7)5(3)8/h4,6H,7H2,1-3H3/
    t6-/m0/s1;
    LQKJPBCCNFJUCX-LURJTMIESA-N    		 CC(C)[CH](N)C(C)=O; CC(C)[C@@H](C(=O)C)N
    ; CC(C)[C@H](N)C(C)=O; O=C(C)C(N)C(C)C;
    CC(C)C(C(=O)C)N    		 METHYLVALINE
    39481
    VAH
    ZINC000002020209    		 2 C5 H11 N O3 InChI=1S/C5H11NO3/c1-2-3(
    7)4(6)5(8)9/h3-4,7H,2,6H2
    ,1H3,(H,8,9)/t3-,4+/m1/s1;
    LGVJIYCMHMKTPB-DMTCNVIQSA-N    		 CC[CH](O)[CH](N)C(O)=O; O=C(O)C(N)C(O)CC
    ; CCC(C(C(=O)O)N)O; CC[C@@H](O)[C@H](N)C
    (O)=O; CC[C@H]([C@@H](C(=O)O)N)O    		 (3R)-3-hydroxy-L-norvaline;
    L-3-Hydroxynorvaline
    39482
    VAI
    ZINC000033791028    		 0 C5 H13 N O2 InChI=1S/C5H13NO2/c1-3(2)
    4(6)5(7)8/h3-5,7-8H,6H2,1
    -2H3/t4-/m0/s1;
    DGPFFTCLBDZSBH-BYPYZUCNSA-N    		 CC(C)[C@H](N)C(O)O; CC(C)C(C(O)O)N; CC(C
    )[C@@H](C(O)O)N; OC(O)C(N)C(C)C; CC(C)[C
    H](N)C(O)O    		 (2S)-2-amino-3-methylbutane-1,1-diol
    39483
    VAJ
    ZINC000035785283    		 4 C14 H10 O4 InChI=1S/C14H10O4/c15-13(
    16)10-6-4-9(5-7-10)11-2-1
    -3-12(8-11)14(17)18/h1-8H
    ,(H,15,16)(H,17,18);
    GSYIVQLTSZFJRV-UHFFFAOYSA-N    		 OC(=O)c1ccc(cc1)c2cccc(c2)C(O)=O; c2(ccc
    (c1cc(ccc1)C(=O)O)cc2)C(O)=O; c1cc(cc(c1
    )C(=O)O)c2ccc(cc2)C(=O)O    		 [1,1'-biphenyl]-3,4'-dicarboxylic acid
    39484
    VAK
    ZINC000004654750    		 12 C22 H20 O8 InChI=1S/C22H20O8/c1-3-22
    (29)8-13(24)15-10(17(22)2
    1(28)30-2)7-11-16(20(15)2
    7)19(26)14-9(18(11)25)5-4
    -6-12(14)23/h4-7,13,17,23
    -24,27,29H,3,8H2,1-2H3/t1
    3-,17-,22+/m0/s1;
    RACGRCLGVYXIAO-YOKWENHESA-N    		 CC[C]1(O)C[CH](O)c2c(O)c3C(=O)c4c(O)cccc
    4C(=O)c3cc2[CH]1C(=O)OC; O=C(OC)C4c2c(c(
    O)c1C(=O)c3c(C(=O)c1c2)cccc3O)C(O)CC4(O)
    CC; CCC1(CC(c2c(cc3c(c2O)C(=O)c4c(cccc4O
    )C3=O)C1C(=O)OC)O)O; CC[C@@]1(O)C[C@H](O
    )c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]
    1C(=O)OC; CC[C@]1(C[C@@H](c2c(cc3c(c2O)C
    (=O)c4c(cccc4O)C3=O)[C@H]1C(=O)OC)O)O    		 methyl (1R,2R,4S)-2-ethyl-2,4,5,7-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate;
    Aklavinone
    39485
    VAL
    CHEMBL43068
    DB00161
    ZINC000000895099    		 174 C5 H11 N O2 InChI=1S/C5H11NO2/c1-3(2)
    4(6)5(7)8/h3-4H,6H2,1-2H3
    ,(H,7,8)/t4-/m0/s1;
    KZSNJWFQEVHDMF-BYPYZUCNSA-N    		 O=C(O)C(N)C(C)C; CC(C)C(C(=O)O)N; CC(C)[
    C@@H](C(=O)O)N; CC(C)[C@H](N)C(O)=O; CC(
    C)[CH](N)C(O)=O    		 VALINE
    39486
    VAO
    CHEMBL3774693
    ZINC000263620778    		 2 C13 H8 N2 O3 InChI=1S/C13H8N2O3/c14-7-
    8-1-2-12(16)10(5-8)11-6-9
    (13(17)18)3-4-15-11/h1-6,
    16H,(H,17,18);
    NARDFYYIAAFALG-UHFFFAOYSA-N    		 OC(=O)c1ccnc(c1)c2cc(ccc2O)C#N; c1cc(c(c
    c1C#N)c2cc(ccn2)C(=O)O)O    		 2-(5-cyano-2-oxidanyl-phenyl)pyridine-4-carboxylic acid
    39487
    VAP
    CHEMBL492382
    ZINC000040423541    		 4 C14 H17 N O4 InChI=1S/C14H17NO4/c1-8-6
    -11(16)15(2)12-9(8)7-10(1
    7-3)13(18-4)14(12)19-5/h6
    -7H,1-5H3;
    QKOJIFYKROBOKN-UHFFFAOYSA-N    		 COc1cc2C(=CC(=O)N(C)c2c(OC)c1OC)C; CC1=C
    C(=O)N(c2c1cc(c(c2OC)OC)OC)C; O=C2C=C(c1
    c(c(OC)c(OC)c(OC)c1)N2C)C    		 6,7,8-trimethoxy-1,4-dimethylquinolin-2(1H)-one
    39488
    VAQ    		 1 C34 H42 N6 O3 InChI=1S/C34H42N6O3/c41-2
    8-16-25(19-40-21-33(12-4-
    13-33)31(40)26-9-10-26)8-
    11-27(28)32(42)36-20-34(4
    3)14-5-15-39(22-34)30-17-
    29(37-23-38-30)35-18-24-6
    -2-1-3-7-24/h1-3,6-8,11,1
    6-17,23,26,31,41,43H,4-5,
    9-10,12-15,18-22H2,(H,36,
    42)(H,35,37,38)/t31-,34+/
    m0/s1;
    SVGIQPUADMIIMK-AFPLUKJUSA-N    		 Oc1cc(CN2CC3(CCC3)[C@@H]2C4CC4)ccc1C(=O)
    NC[C@]5(O)CCCN(C5)c6cc(NCc7ccccc7)ncn6;
    Oc1cc(CN2CC3(CCC3)[CH]2C4CC4)ccc1C(=O)NC
    [C]5(O)CCCN(C5)c6cc(NCc7ccccc7)ncn6; c1c
    cc(cc1)CNc2cc(ncn2)N3CCC[C@](C3)(CNC(=O)
    c4ccc(cc4O)CN5CC6([C@@H]5C7CC7)CCC6)O; c
    1ccc(cc1)CNc2cc(ncn2)N3CCCC(C3)(CNC(=O)c
    4ccc(cc4O)CN5CC6(C5C7CC7)CCC6)O    		 4-[[(3S)-3-cyclopropyl-2-azaspiro[3.3]heptan-2-yl]methyl]-2-oxidanyl-N-[[(3R)-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide
    39489
    VAR
    CHEMBL380500
    DB08694
    ZINC000020149024    		 2 C14 H11 N7 O InChI=1S/C14H11N7O/c15-13
    -18-4-1-7(20-13)10-8-2-5-
    19-14(16)21(8)12-11(10)9(
    22)3-6-17-12/h1-6H,(H2,16
    ,19)(H,17,22)(H2,15,18,20
    );
    RTHKPHCVZVYDFN-UHFFFAOYSA-N    		 Nc1nccc(n1)c2c3ccnc(N)n3c4nccc(O)c24; n1
    ccc(O)c2c1n4c(c2c3nc(ncc3)N)ccnc4N; c1cn
    c(n2c1c(c3c2nccc3O)c4ccnc(n4)N)N    		 9-amino-5-(2-aminopyrimidin-4-yl)pyrido[3',2':4,5]pyrrolo[1,2-c]pyrimidin-4-ol
    39490
    VAS    		 0 C15 H29 N O3 InChI=1S/C15H29NO3/c1-10(
    2)12(15(18)19)9-14(17)13(
    16)8-11-6-4-3-5-7-11/h10-
    14,17H,3-9,16H2,1-2H3,(H,
    18,19)/t12-,13-,14-/m0/s1;
    SRFUYEFGHOTBHV-IHRRRGAJSA-N    		 CC(C)[CH](C[CH](O)[CH](N)CC1CCCCC1)C(O)=
    O; O=C(O)C(C(C)C)CC(O)C(N)CC1CCCCC1; CC(
    C)[C@H](C[C@H](O)[C@@H](N)CC1CCCCC1)C(O)
    =O; CC(C)[C@H](C[C@@H]([C@H](CC1CCCCC1)N
    )O)C(=O)O; CC(C)C(CC(C(CC1CCCCC1)N)O)C(=
    O)O    		 (2S,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(1-methylethyl)hexanoic acid
    39491
    VAT    		 1 C32 H40 N6 O2 InChI=1S/C32H40N6O2/c39-3
    0(27-11-9-26(10-12-27)19-
    37-21-31(22-37)13-4-5-14-
    31)34-20-32(40)15-6-16-38
    (23-32)29-17-28(35-24-36-
    29)33-18-25-7-2-1-3-8-25/
    h1-3,7-12,17,24,40H,4-6,1
    3-16,18-23H2,(H,34,39)(H,
    33,35,36)/t32-/m1/s1;
    SVCYBAWPGFFEQO-JGCGQSQUSA-N    		 O[C]1(CCCN(C1)c2cc(NCc3ccccc3)ncn2)CNC(=
    O)c4ccc(CN5CC6(CCCC6)C5)cc4; O[C@]1(CCCN
    (C1)c2cc(NCc3ccccc3)ncn2)CNC(=O)c4ccc(CN
    5CC6(CCCC6)C5)cc4; c1ccc(cc1)CNc2cc(ncn2
    )N3CCCC(C3)(CNC(=O)c4ccc(cc4)CN5CC6(C5)C
    CCC6)O; c1ccc(cc1)CNc2cc(ncn2)N3CCC[C@](
    C3)(CNC(=O)c4ccc(cc4)CN5CC6(C5)CCCC6)O    		 4-(2-azaspiro[3.4]octan-2-ylmethyl)-~{N}-[[(3~{R})-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide
    39492
    VAU    		 1 C8 H14 O6 InChI=1S/C8H14O6/c1-7(13)
    3-8(14,6(11)12)2-4(9)5(7)
    10/h4-5,9-10,13-14H,2-3H2
    ,1H3,(H,11,12)/t4-,5+,7-,
    8-/m1/s1;
    AQOKFKYCBLFIKH-IXROVEORSA-N    		 C[C@@]1(O)C[C@](O)(C[C@@H](O)[C@@H]1O)C(
    O)=O; C[C@]1(C[C@](C[C@H]([C@@H]1O)O)(C(
    =O)O)O)O; C[C]1(O)C[C](O)(C[CH](O)[CH]1O
    )C(O)=O; CC1(CC(CC(C1O)O)(C(=O)O)O)O    		 (1~{R},3~{R},4~{S},5~{R})-3-methyl-1,3,4,5-tetrakis(oxidanyl)cyclohexane-1-carboxylic acid
    39493
    VAV    		 1 C5 H5 B F3 N2 O2 InChI=1S/C5H5BF3N2O2/c1-1
    1-4(6(12)13)2-3(10-11)5(7
    ,8)9/h2,12H,1H3;
    UDAOUUNFYISEGU-UHFFFAOYSA-N    		 Cn1nc(cc1[B](O)=O)C(F)(F)F; B(=O)(c1cc(n
    n1C)C(F)(F)F)O    		 [2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-oxidanyl-oxidanylidene-boron
    39494
    VAW
    ZINC000058650085    		 2 C27 H36 N2 O9 InChI=1S/C27H36N2O9/c1-3-
    16-18(9-11-28-10-8-15-12-
    29-20-7-5-4-6-17(15)20)19
    (25(34)35-2)14-36-26(16)3
    8-27-24(33)23(32)22(31)21
    (13-30)37-27/h3-7,12,14,1
    6,18,21-24,26-33H,1,8-11,
    13H2,2H3/t16-,18+,21-,22-
    ,23+,24-,26+,27+/m1/s1;
    MYFRJCYMRYXZQB-JVARDMDOSA-N    		 COC(=O)C1=COC(C(C1CCNCCc2c[nH]c3c2cccc3)
    C=C)OC4C(C(C(C(O4)CO)O)O)O; COC(=O)C1=CO
    [CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O
    )[CH](C=C)[CH]1CCNCCc3c[nH]c4ccccc34; O=
    C(OC)C2=COC(OC1OC(C(O)C(O)C1O)CO)C(\C=C)
    C2CCNCCc4c3ccccc3nc4; COC(=O)C1=CO[C@H](
    [C@@H]([C@@H]1CCNCCc2c[nH]c3c2cccc3)C=C)
    O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O
    )O)O; COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](
    CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C
    @@H]1CCNCCc3c[nH]c4ccccc34    		 (2S,3R,4S)-methyl 4-(2-(2-(1H-indol-3-yl)ethylamino)ethyl)-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-3-vinyl-3,4-dihydro-2H-pyran-5-carboxylate;
    methyl (2S,3R,4S)-3-ethenyl-2-(beta-D-glucopyranosyloxy)-4-(2-{[2-(1H-indol-3-yl)ethyl]amino}ethyl)-3,4-dihydro-2H-pyran-5-carboxylate
    39495
    VAY    		 1 C22 H24 Br N5 O7 S2 InChI=1S/C22H24BrN5O7S2/c
    1-22(32,16-3-2-4-17(23)28
    -16)12-6-15(36-9-12)19(30
    )13-7-25-10-26-21(13)27-1
    4-5-11(18(29)20(14)31)8-3
    5-37(24,33)34/h2-4,6-7,9-
    11,14,18,20,29,31-32H,5,8
    H2,1H3,(H2,24,33,34)(H,25
    ,26,27)/t11-,14-,18-,20+,
    22+/m1/s1;
    IZYVMHSGDZFGFW-SULQKKJVSA-N    		 CC(c1cccc(n1)Br)(c2cc(sc2)C(=O)c3cncnc3N
    C4CC(C(C4O)O)COS(=O)(=O)N)O; C[C](O)(c1c
    sc(c1)C(=O)c2cncnc2N[CH]3C[CH](CO[S](N)(
    =O)=O)[CH](O)[CH]3O)c4cccc(Br)n4; C[C@](
    O)(c1csc(c1)C(=O)c2cncnc2N[C@@H]3C[C@H](
    CO[S](N)(=O)=O)[C@@H](O)[C@H]3O)c4cccc(B
    r)n4; C1C(COS(=O)(N)=O)C(C(C1Nc2c(cncn2)
    C(c4cc(C(C)(c3cccc(n3)Br)O)cs4)=O)O)O; C
    [C@@](c1cccc(n1)Br)(c2cc(sc2)C(=O)c3cncn
    c3N[C@@H]4C[C@@H]([C@H]([C@H]4O)O)COS(=O
    )(=O)N)O    		 {(1R,2R,3S,4R)-4-[(5-{4-[(1S)-1-(6-bromopyridin-2-yl)-1-hydroxyethyl]thiophene-2-carbonyl}pyrimidin-4-yl)amino]-2,3-dihydroxycyclopentyl}methyl sulfamate
    39496
    VAZ    		 1 C13 H22 N2 O9 S2 InChI=1S/C13H22N2O9S2/c1-
    25-13(22)9(11(19)20)24-12
    (21)7(5-26-23)15-8(16)4-2
    -3-6(14)10(17)18/h6-7,9,1
    3,22,26H,2-5,14H2,1H3,(H,
    15,16)(H,17,18)(H,19,20)/
    t6-,7-,9-,13-/m0/s1;
    CRQOTISMRKWURZ-LOSGYTSQSA-N    		 CS[CH](O)[CH](OC(=O)[CH](C[SH]=O)NC(=O)C
    CC[CH](N)C(O)=O)C(O)=O; CS[C@@H]([C@H](C
    (=O)O)OC(=O)[C@H](C[S@H]=O)NC(=O)CCC[C@@
    H](C(=O)O)N)O; CS[C@H](O)[C@@H](OC(=O)[C
    @H](C[S@@H]=O)NC(=O)CCC[C@H](N)C(O)=O)C(
    O)=O; O=C(OC(C(=O)O)C(O)SC)C(NC(=O)CCCC(
    C(=O)O)N)CS=O; CSC(C(C(=O)O)OC(=O)C(CS=O
    )NC(=O)CCCC(C(=O)O)N)O    		 N^6^-{(1R)-2-{[(1S,2R)-1-carboxy-2-hydroxy-2-(methylsulfanyl)ethyl]oxy}-1-[(oxidosulfanyl)methyl]-2-oxoethyl}-6-oxo-L-lysine;
    (S)-2-amino-6-((R)-1-((1S,2S)-1-carboxy-2-hydroxy-2-(methylthio)ethoxy)-3-hydrosulfinyl-1-oxopropan-2-ylamino)-6-oxohexanoic acid
    39497
    VB0    		 2 C15 H13 F N4 InChI=1S/C15H13FN4/c16-12
    -4-2-1-3-10(12)13-11(8-7-
    9-5-6-9)14(17)20-15(18)19
    -13/h1-4,9H,5-6H2,(H4,17,
    18,19,20);
    GKZUWPJVDMAAMZ-UHFFFAOYSA-N    		 c1ccc(c(c1)c2c(c(nc(n2)N)N)C#CC3CC3)F; N
    c1nc(N)c(C#CC2CC2)c(n1)c3ccccc3F    		 5-(2-cyclopropylethynyl)-6-(2-fluorophenyl)pyrimidine-2,4-diamine
    39498
    VB1
    ZINC000034285749    		 1 C13 H23 N3 O6 S InChI=1S/C13H23N3O6S/c1-2
    -8(13(21)22)16-11(18)9(6-
    23)15-10(17)5-3-4-7(14)12
    (19)20/h7-9,23H,2-6,14H2,
    1H3,(H,15,17)(H,16,18)(H,
    19,20)(H,21,22)/t7-,8-,9-
    /m0/s1;
    UATNWSMKVYUEOE-CIUDSAMLSA-N    		 CC[CH](NC(=O)[CH](CS)NC(=O)CCC[CH](N)C(O
    )=O)C(O)=O; O=C(NC(C(=O)O)CC)C(NC(=O)CCC
    C(C(=O)O)N)CS; CCC(C(=O)O)NC(=O)C(CS)NC(
    =O)CCCC(C(=O)O)N; CC[C@@H](C(=O)O)NC(=O)
    [C@H](CS)NC(=O)CCC[C@@H](C(=O)O)N; CC[C@
    H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(O)=
    O)C(O)=O    		 N^6^-[(1R)-2-{[(1S)-1-carboxypropyl]amino}-2-oxo-1-(sulfanylmethyl)ethyl]-6-oxo-L-lysine
    39499
    VB2    		 1 C26 H38 N6 O3 InChI=1S/C26H38N6O3/c1-25
    (2)8-11-31(12-9-25)15-19-
    5-6-20(21(33)13-19)24(34)
    28-16-26(35)7-4-10-32(17-
    26)23-14-22(27-3)29-18-30
    -23/h5-6,13-14,18,33,35H,
    4,7-12,15-17H2,1-3H3,(H,2
    8,34)(H,27,29,30)/t26-/m0
    /s1;
    BEGALFNTKBNFJE-SANMLTNESA-N    		 CC1(CCN(CC1)Cc2ccc(c(c2)O)C(=O)NCC3(CCCN
    (C3)c4cc(ncn4)NC)O)C; CNc1cc(ncn1)N2CCC[
    C@](O)(CNC(=O)c3ccc(CN4CCC(C)(C)CC4)cc3O
    )C2; CNc1cc(ncn1)N2CCC[C](O)(CNC(=O)c3cc
    c(CN4CCC(C)(C)CC4)cc3O)C2; CC1(CCN(CC1)C
    c2ccc(c(c2)O)C(=O)NC[C@]3(CCCN(C3)c4cc(n
    cn4)NC)O)C    		 4-[(4,4-dimethylpiperidin-1-yl)methyl]-~{N}-[[(3~{S})-1-[6-(methylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-2-oxidanyl-benzamide
    39500
    VB3
    CHEMBL524233
    ZINC000034875345    		 2 C16 H25 N O InChI=1S/C16H25NO/c1-13(1
    1-14-7-3-2-4-8-14)17-12-1
    5-9-5-6-10-16(15)18/h5-6,
    9-10,13-14,17-18H,2-4,7-8
    ,11-12H2,1H3/t13-/m0/s1;
    IRWBEPDMVHOCPD-ZDUSSCGKSA-N    		 CC(NCc1ccccc1O)CC2CCCCC2; CC(CC1CCCCC1)N
    Cc2ccccc2O; C[CH](CC1CCCCC1)NCc2ccccc2O;
    C[C@@H](CC1CCCCC1)NCc2ccccc2O    		 2-({[(2S)-1-cyclohexylpropan-2-yl]amino}methyl)phenol
    39501
    VB4    		 1 C19 H20 N3 O7 P InChI=1S/C19H20N3O7P/c1-1
    1-18(23)15(13(8-20-11)10-
    29-30(26,27)28)9-22-17(19
    (24)25)6-12-7-21-16-5-3-2
    -4-14(12)16/h2-5,7-9,17,2
    1,23H,6,10H2,1H3,(H,24,25
    )(H2,26,27,28)/b22-9+/t17
    -/m1/s1;
    MFRRQHVPLFTBMS-KCBMDGGTSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@H](Cc2c
    [nH]c3c2cccc3)C(=O)O)O; Cc1ncc(CO[P](O)(
    O)=O)c(C=N[C@H](Cc2c[nH]c3ccccc23)C(O)=O
    )c1O; Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(Cc2c
    [nH]c3c2cccc3)C(=O)O)O; Cc1ncc(CO[P](O)(
    O)=O)c(C=N[CH](Cc2c[nH]c3ccccc23)C(O)=O)
    c1O; n1cc(c(c(c1C)O)[C@H]=NC(C(O)=O)Cc3c
    2ccccc2nc3)COP(O)(=O)O    		 (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-D-tryptophan
    39502
    VB5    		 1 C26 H38 N6 O3 InChI=1S/C26H38N6O3/c1-25
    (2)8-11-31(12-9-25)15-19-
    5-6-20(21(33)13-19)24(34)
    28-16-26(35)7-4-10-32(17-
    26)23-14-22(27-3)29-18-30
    -23/h5-6,13-14,18,33,35H,
    4,7-12,15-17H2,1-3H3,(H,2
    8,34)(H,27,29,30)/t26-/m1
    /s1;
    BEGALFNTKBNFJE-AREMUKBSSA-N    		 CC1(CCN(CC1)Cc2ccc(c(c2)O)C(=O)NCC3(CCCN
    (C3)c4cc(ncn4)NC)O)C; CNc1cc(ncn1)N2CCC[
    C](O)(CNC(=O)c3ccc(CN4CCC(C)(C)CC4)cc3O)
    C2; CNc1cc(ncn1)N2CCC[C@@](O)(CNC(=O)c3c
    cc(CN4CCC(C)(C)CC4)cc3O)C2; CC1(CCN(CC1)
    Cc2ccc(c(c2)O)C(=O)NC[C@@]3(CCCN(C3)c4cc
    (ncn4)NC)O)C    		 4-[(4,4-dimethylpiperidin-1-yl)methyl]-~{N}-[[(3~{R})-1-[6-(methylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-2-oxidanyl-benzamide
    39503
    VB6
    CHEMBL5314563    		 1 C43 H50 N8 O5 S InChI=1S/C43H50N8O5S/c1-5
    1-37(23-30-25-47-34-12-3-
    2-10-32(30)34)40(53)49-26
    -33-31(27-16-18-28(19-17-
    27)43(55)56)11-6-15-38(33
    )57-41-29(9-8-22-46-41)24
    -48-35(14-7-21-45)39(52)5
    0-36(42(51)54)13-4-5-20-4
    4/h2-3,6,8-12,15-19,22,25
    ,35-37,47-48H,4-5,7,13-14
    ,20-21,23-24,26,44-45H2,1
    H3,(H,49,53)(H,50,52)(H,5
    5,56)/t35-,36-,37-/m0/s1;
    NJFUXFYUHIHHOJ-FSEITFBQSA-N    		 CN1[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc4c(S
    c5ncccc5CN[C@@H](CCCN)C(=O)N[C@@H](CCCCN
    )C1=O)cccc4c6ccc(cc6)C(O)=O; CN1C(C(=O)N
    Cc2c(cccc2Sc3c(cccn3)CNC(C(=O)NC(C1=O)CC
    CCN)CCCN)c4ccc(cc4)C(=O)O)Cc5c[nH]c6c5cc
    cc6; O=C(O)c1ccc(cc1)c1cccc2Sc3ncccc3CNC
    (CCCN)C(=O)NC(CCCCN)C(=O)N(C)C(Cc3c[NH]c
    4ccccc43)C(=O)NCc12; CN1[C@H](C(=O)NCc2c
    (cccc2Sc3c(cccn3)CN[C@H](C(=O)N[C@H](C1=
    O)CCCCN)CCCN)c4ccc(cc4)C(=O)O)Cc5c[nH]c6
    c5cccc6; CN1[CH](Cc2c[nH]c3ccccc23)C(=O)
    NCc4c(Sc5ncccc5CN[CH](CCCN)C(=O)N[CH](CC
    CCN)C1=O)cccc4c6ccc(cc6)C(O)=O    		 Zosurabalpin;
    4-{(7S,10S,13S)-10-(4-aminobutyl)-7-(3-aminopropyl)-13-[(1H-indol-3-yl)methyl]-12-methyl-8,11,14-trioxo-5,6,7,8,9,10,11,12,13,14,15,16-dodecahydropyrido[2,3-b][1,5,8,11,14]benzothiatetraazacycloheptadecin-17-yl}benzoic acid
    39504
    VB7
    CHEMBL4848114    		 1 C24 H26 N4 O6 S2 InChI=1S/C24H26N4O6S2/c25
    -36(31,32)34-11-15-7-17(9
    -20(15)29)28-24-19(10-26-
    13-27-24)22(30)21-8-16(12
    -35-21)23-18-4-2-1-3-14(1
    8)5-6-33-23/h1-4,8,10,12-
    13,15,17,20,23,29H,5-7,9,
    11H2,(H2,25,31,32)(H,26,2
    7,28)/t15-,17-,20+,23+/m1
    /s1;
    HKKCQZRJLCIYQD-NPDZVAPOSA-N    		 N[S](=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc2
    ncncc2C(=O)c3scc(c3)[C@@H]4OCCc5ccccc45;
    N[S](=O)(=O)OC[CH]1C[CH](C[CH]1O)Nc2ncn
    cc2C(=O)c3scc(c3)[CH]4OCCc5ccccc45; c1cc
    c2c(c1)CCOC2c3cc(sc3)C(=O)c4cncnc4NC5CC(
    C(C5)O)COS(=O)(=O)N; c1ccc2c(c1)CCO[C@H]
    2c3cc(sc3)C(=O)c4cncnc4N[C@@H]5C[C@@H]([
    C@H](C5)O)COS(=O)(=O)N; c4ncc(C(c3cc(C2c
    1ccccc1CCO2)cs3)=O)c(n4)NC5CC(C(C5)O)COS
    (=O)(N)=O    		 {(1R,2S,4R)-4-[(5-{4-[(1R)-3,4-dihydro-1H-2-benzopyran-1-yl]thiophene-2-carbonyl}pyrimidin-4-yl)amino]-2-hydroxycyclopentyl}methyl sulfamate
    39505
    VB8    		 1 C33 H44 N6 O2 S InChI=1S/C33H44N6O2S/c1-3
    2(2)13-16-38(17-14-32)21-
    26-10-11-27(28(18-26)42-3
    )31(40)35-22-33(41)12-7-1
    5-39(23-33)30-19-29(36-24
    -37-30)34-20-25-8-5-4-6-9
    -25/h4-6,8-11,18-19,24,41
    H,7,12-17,20-23H2,1-3H3,(
    H,35,40)(H,34,36,37)/t33-
    /m1/s1;
    CGGPQJWTZLKAFY-MGBGTMOVSA-N    		 CC1(CCN(CC1)Cc2ccc(c(c2)SC)C(=O)NC[C@@]3
    (CCCN(C3)c4cc(ncn4)NCc5ccccc5)O)C; CSc1c
    c(CN2CCC(C)(C)CC2)ccc1C(=O)NC[C]3(O)CCCN
    (C3)c4cc(NCc5ccccc5)ncn4; CC1(CCN(CC1)Cc
    2ccc(c(c2)SC)C(=O)NCC3(CCCN(C3)c4cc(ncn4
    )NCc5ccccc5)O)C; CSc1cc(CN2CCC(C)(C)CC2)
    ccc1C(=O)NC[C@]3(O)CCCN(C3)c4cc(NCc5cccc
    c5)ncn4    		 4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-methylsulfanyl-~{N}-[[(3~{R})-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide
    39506
    VB9
    ZINC000100090816    		 1 C10 H13 N3 O S2 InChI=1S/C10H13N3OS2/c1-1
    2(2)4-5-13-9(14)8-7(3-6-1
    6-8)11-10(13)15/h3,6H,4-5
    H2,1-2H3,(H,11,15);
    PIFSYBNBNGDCBU-UHFFFAOYSA-N    		 CN(C)CCN1C(=S)Nc2ccsc2C1=O; CN(C)CCN1C(=
    O)c2sccc2NC1=S; CN(C)CCN1C(=O)c2c(ccs2)N
    C1=S    		 3-[2-(dimethylamino)ethyl]-2-sulfanylidene-2,3-dihydrothieno[3,2-d]pyrimidin-4(1H)-one
    39507
    VBA
    CHEMBL4878088    		 1 C21 H24 N6 O6 S InChI=1S/C21H24N6O6S/c22-
    34(31,32)33-11-14-8-17(20
    (30)18(14)28)25-21-15(9-2
    3-12-24-21)19(29)16-6-7-2
    7(26-16)10-13-4-2-1-3-5-1
    3/h1-7,9,12,14,17-18,20,2
    8,30H,8,10-11H2,(H2,22,31
    ,32)(H,23,24,25)/t14-,17-
    ,18-,20+/m1/s1;
    AGIKMOLYLSSZIM-ZESCBINXSA-N    		 N[S](=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=
    O)c3ccn(Cc4ccccc4)n3)[C@H](O)[C@@H]1O; c
    1ccc(cc1)Cn2ccc(n2)C(=O)c3cncnc3N[C@@H]4
    C[C@@H]([C@H]([C@H]4O)O)COS(=O)(=O)N; C1
    C(COS(=O)(N)=O)C(C(C1Nc2c(cncn2)C(c4ccn(
    Cc3ccccc3)n4)=O)O)O; N[S](=O)(=O)OC[CH]1
    C[CH](Nc2ncncc2C(=O)c3ccn(Cc4ccccc4)n3)[
    CH](O)[CH]1O; c1ccc(cc1)Cn2ccc(n2)C(=O)c
    3cncnc3NC4CC(C(C4O)O)COS(=O)(=O)N    		 [(1R,2R,3S,4R)-4-{[5-(1-benzyl-1H-pyrazole-3-carbonyl)pyrimidin-4-yl]amino}-2,3-dihydroxycyclopentyl]methyl sulfamate
    39508
    VBB    		 1 C20 H23 Cl N6 O2 InChI=1S/C20H23ClN6O2/c1-
    26(2)9-10-29-19(28)18-14(
    11-13-7-5-4-6-8-13)17(25-
    27(18)3)15-12-16(21)24-20
    (22)23-15/h4-8,12H,9-11H2
    ,1-3H3,(H2,22,23,24);
    DNOCFTKJMRTNST-UHFFFAOYSA-N    		 Cn1c(c(c(n1)c2cc(nc(n2)N)Cl)Cc3ccccc3)C(
    =O)OCCN(C)C; CN(C)CCOC(=O)c1n(C)nc(c1Cc2
    ccccc2)c3cc(Cl)nc(N)n3    		 2-(dimethylamino)ethyl 5-(2-azanyl-6-chloranyl-pyrimidin-4-yl)-2-methyl-4-(phenylmethyl)pyrazole-3-carboxylate
    39509
    VBC
    CHEMBL371115
    ZINC000002522309    		 4 C13 H11 N O2 InChI=1S/C13H11NO2/c14-12
    -6-4-9(5-7-12)10-2-1-3-11
    (8-10)13(15)16/h1-8H,14H2
    ,(H,15,16);
    AZMVFOPKHNNXDO-UHFFFAOYSA-N    		 c1cc(cc(c1)C(=O)O)c2ccc(cc2)N; Nc1ccc(cc
    1)c2cccc(c2)C(O)=O    		 3-(4-aminophenyl)benzoic acid
    39510
    VBD    		 1 C20 H19 F2 N5 O2 InChI=1S/C20H19F2N5O2/c1-
    3-6-26-16-9-23-20(24-13-7
    -14(21)17(28)15(22)8-13)2
    5-18(16)27(10-12-4-5-12)1
    1(2)19(26)29/h1,7-9,11-12
    ,28H,4-6,10H2,2H3,(H,23,2
    4,25)/t11-/m0/s1;
    VCABIQKTZQAYKL-NSHDSACASA-N    		 CC1C(=O)N(c2cnc(nc2N1CC3CC3)Nc4cc(c(c(c4
    )F)O)F)CC#C; C[CH]1N(CC2CC2)c3nc(Nc4cc(F
    )c(O)c(F)c4)ncc3N(CC#C)C1=O; c4(c(c(F)cc
    (Nc1ncc2c(n1)N(C(C(N2CC#C)=O)C)CC3CC3)c4
    )O)F; C[C@H]1C(=O)N(c2cnc(nc2N1CC3CC3)Nc
    4cc(c(c(c4)F)O)F)CC#C; C[C@@H]1N(CC2CC2)
    c3nc(Nc4cc(F)c(O)c(F)c4)ncc3N(CC#C)C1=O    		 (7S)-8-(cyclopropylmethyl)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one
    39511
    VBE    		 1 C20 H25 N3 O3 InChI=1S/C20H25N3O3/c1-14
    -10-17(12-22(4)19(14)25)2
    0(26)23(13-18(24)21-3)11-
    15(2)16-8-6-5-7-9-16/h5-1
    0,12,15H,11,13H2,1-4H3,(H
    ,21,24)/t15-/m1/s1;
    HZVLFNBTVSYMSI-OAHLLOKOSA-N    		 CNC(=O)CN(C[CH](C)c1ccccc1)C(=O)C2=CN(C)
    C(=O)C(=C2)C; CNC(=O)CN(C[C@@H](C)c1cccc
    c1)C(=O)C2=CN(C)C(=O)C(=C2)C; CC1=CC(=CN
    (C1=O)C)C(=O)N(CC(C)c2ccccc2)CC(=O)NC; C
    C1=CC(=CN(C1=O)C)C(=O)N(C[C@@H](C)c2cccc
    c2)CC(=O)NC    		 1,5-dimethyl-N-[2-(methylamino)-2-oxidanylidene-ethyl]-6-oxidanylidene-N-[(2S)-2-phenylpropyl]pyridine-3-carboxamide;
    1,5-dimethyl-N-(2-(methylamino)-2-oxoethyl)-6-oxo-N-(2-phenylpropyl)-1,6-dihydropyridine-3-carboxamide
    39512
    VBF    		 1 C26 H24 N6 O2 InChI=1S/C26H24N6O2/c1-16
    -18(14-27)6-4-8-20(16)22-
    13-21(30-25(28)31-22)17-1
    0-11-32(24(33)12-17)15-19
    -7-5-9-23(29-19)26(2,3)34
    /h4-13,34H,15H2,1-3H3,(H2
    ,28,30,31);
    LMPHIHXCTONPFG-UHFFFAOYSA-N    		 Cc1c(cccc1c2cc(nc(n2)N)C3=CC(=O)N(C=C3)C
    c4cccc(n4)C(C)(C)O)C#N; Cc1c(cccc1c2cc(n
    c(N)n2)C3=CC(=O)N(Cc4cccc(n4)C(C)(C)O)C=
    C3)C#N    		 3-[2-azanyl-6-[2-oxidanylidene-1-[[6-(2-oxidanylpropan-2-yl)pyridin-2-yl]methyl]pyridin-4-yl]pyrimidin-4-yl]-2-methyl-benzenecarbonitrile
    39513
    VBG
    CHEMBL3902725    		 2 C34 H30 F8 N4 O5 S InChI=1S/C34H30F8N4O5S/c1
    -22(47)44-15-17-45(18-16-
    44)30(48)46-14-13-31(21-4
    6,52(49,50)27-11-9-26(35)
    10-12-27)24-5-7-25(8-6-24
    )32(33(37,38)39,34(40,41)
    42)51-20-28-23(19-43)3-2-
    4-29(28)36/h2-12H,13-18,2
    0-21H2,1H3/t31-/m0/s1;
    QJQIXZIPDHUXKU-HKBQPEDESA-N    		 CC(=O)N1CCN(CC1)C(=O)N2CCC(C2)(c3ccc(cc3
    )C(C(F)(F)F)(C(F)(F)F)OCc4c(cccc4F)C#N)S
    (=O)(=O)c5ccc(cc5)F; CC(=O)N1CCN(CC1)C(=
    O)N2CC[C@](C2)(c3ccc(cc3)C(C(F)(F)F)(C(F
    )(F)F)OCc4c(cccc4F)C#N)S(=O)(=O)c5ccc(cc
    5)F; CC(=O)N1CCN(CC1)C(=O)N2CC[C](C2)(c3
    ccc(cc3)C(OCc4c(F)cccc4C#N)(C(F)(F)F)C(F
    )(F)F)[S](=O)(=O)c5ccc(F)cc5; CC(=O)N1CC
    N(CC1)C(=O)N2CC[C@](C2)(c3ccc(cc3)C(OCc4
    c(F)cccc4C#N)(C(F)(F)F)C(F)(F)F)[S](=O)(
    =O)c5ccc(F)cc5; O=C(N5CCN(C(N4CCC(c2ccc(
    C(OCc1c(F)cccc1C#N)(C(F)(F)F)C(F)(F)F)cc
    2)(S(=O)(=O)c3ccc(cc3)F)C4)=O)CC5)C    		 2-({[2-(4-{(3R)-1-(4-acetylpiperazine-1-carbonyl)-3-[(4-fluorophenyl)sulfonyl]pyrrolidin-3-yl}phenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy}methyl)-3-fluorobenzonitrile
    39514
    VBH
    CHEMBL4857388    		 1 C25 H27 N3 O3 InChI=1S/C25H27N3O3/c1-18
    -14-21(15-27(3)24(18)30)2
    5(31)28(17-23(29)26-2)16-
    22(19-10-6-4-7-11-19)20-1
    2-8-5-9-13-20/h4-15,22H,1
    6-17H2,1-3H3,(H,26,29);
    YSBWPORVNMMWTB-UHFFFAOYSA-N    		 CNC(=O)CN(CC(c1ccccc1)c2ccccc2)C(=O)C3=C
    N(C)C(=O)C(=C3)C; CC1=CC(=CN(C1=O)C)C(=O
    )N(CC(c2ccccc2)c3ccccc3)CC(=O)NC    		 N-(2,2-diphenylethyl)-1,5-dimethyl-N-[2-(methylamino)-2-oxidanylidene-ethyl]-6-oxidanylidene-pyridine-3-carboxamide;
    N-(2,2-diphenylethyl)-1,5-dimethyl-N-(2-(methylamino)-2-oxoethyl)-6-oxo-1,6-dihydropyridine-3-carboxamide
    39515
    VBI
    ZINC000022273254    		 4 C10 H13 Cl N2 O3 S InChI=1S/C10H13ClN2O3S/c1
    -12-10(14)7-13(17(2,15)16
    )9-5-3-4-8(11)6-9/h3-6H,7
    H2,1-2H3,(H,12,14);
    OERNFHOHISKBJE-UHFFFAOYSA-N    		 CNC(=O)CN(c1cccc(c1)Cl)S(=O)(=O)C; Clc1c
    c(ccc1)N(CC(=O)NC)S(C)(=O)=O; CNC(=O)CN(
    c1cccc(Cl)c1)[S](C)(=O)=O    		 N~2~-(3-chlorophenyl)-N~2~-(methanesulfonyl)-N-methylglycinamide
    39516
    VBJ    		 1 C16 H17 N5 O2 S InChI=1S/C16H17N5O2S/c1-2
    4(22,23)21-12-4-2-3-11(9-
    12)14-13(8-7-10-5-6-10)15
    (17)20-16(18)19-14/h2-4,9
    -10,21H,5-6H2,1H3,(H4,17,
    18,19,20);
    CVABKGUTTDGMDK-UHFFFAOYSA-N    		 CS(=O)(=O)Nc1cccc(c1)c2c(c(nc(n2)N)N)C#C
    C3CC3; C[S](=O)(=O)Nc1cccc(c1)c2nc(N)nc(
    N)c2C#CC3CC3    		 ~{N}-[3-[2,6-bis(azanyl)-5-(2-cyclopropylethynyl)pyrimidin-4-yl]phenyl]methanesulfonamide
    39517
    VBK
    ZINC000012370667    		 1 C8 H11 N O S InChI=1S/C8H11NOS/c9-5-7-
    6-2-4-11-8(6)1-3-10-7/h2,
    4,7H,1,3,5,9H2/t7-/m1/s1;
    NMVKUIFBCHQTHO-SSDOTTSWSA-N    		 NC[C@H]1OCCc2sccc12; NC[CH]1OCCc2sccc12;
    c1csc2c1C(OCC2)CN; c1csc2c1[C@H](OCC2)C
    N    		 [(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]methanamine;
    4H,6H,7H-thieno[3,2-c]pyran-4-ylmethanamine;
    6,7-dihydro-4H-thieno[3,2-c]pyran-4-ylmethanamine;
    12225896
    39518
    VBM
    ZINC000168554873    		 1 C23 H16 F3 N7 O2 InChI=1S/C23H16F3N7O2/c1-
    13-18(12-28)19(15-8-6-14(
    11-27)7-9-15)33-21(29-20(
    31-33)30-22(34)35-2)32(13
    )17-5-3-4-16(10-17)23(24,
    25)26/h3-10,19H,1-2H3,(H,
    30,31,34)/t19-/m1/s1;
    CBMCUAQNNUOHFF-LJQANCHMSA-N    		 COC(=O)N=C1NN2[C@H](c3ccc(cc3)C#N)C(=C(C
    )N(c4cccc(c4)C(F)(F)F)C2=N1)C#N; CC1=C(C
    (N2C(=NC(=NC(=O)OC)N2)N1c3cccc(c3)C(F)(F
    )F)c4ccc(cc4)C#N)C#N; CC1=C([C@H](N2C(=N
    /C(=N/C(=O)OC)/N2)N1c3cccc(c3)C(F)(F)F)c
    4ccc(cc4)C#N)C#N; COC(=O)N=C1NN2[CH](c3c
    cc(cc3)C#N)C(=C(C)N(c4cccc(c4)C(F)(F)F)C
    2=N1)C#N    		 METHYL {(7R)-6-CYANO-7-(4-CYANOPHENYL)-5-METHYL-4-[3-(TRIFLUOROMETHYL)PHENYL]-4,7-DIHYDRO[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-2-YL}CARBAMATE
    39519
    VBN
    ZINC000085555497    		 1 C35 H39 N5 O11 InChI=1S/C35H39N5O11/c1-1
    8-26(38-33(50-18)21-9-4-1
    2-24(42)29(21)45)32(48)37
    -15-7-17-40(16-6-14-36-31
    (47)20-8-3-11-23(41)28(20
    )44)35(49)27-19(2)51-34(3
    9-27)22-10-5-13-25(43)30(
    22)46/h3-5,8-13,18-19,26-
    27,41-46H,6-7,14-17H2,1-2
    H3,(H,36,47)(H,37,48)/t18
    -,19-,26+,27+/m1/s1;
    LLMKLMMXMOTPRU-QCOILQKOSA-N    		 C[CH]1OC(=N[CH]1C(=O)NCCCN(CCCNC(=O)c2cc
    cc(O)c2O)C(=O)[CH]3N=C(O[CH]3C)c4cccc(O)
    c4O)c5cccc(O)c5O; C[C@H]1OC(=N[C@@H]1C(=
    O)NCCCN(CCCNC(=O)c2cccc(O)c2O)C(=O)[C@H]
    3N=C(O[C@@H]3C)c4cccc(O)c4O)c5cccc(O)c5O
    ; O=C(N(CCCNC(=O)c1cccc(O)c1O)CCCNC(=O)C
    2N=C(OC2C)c3cccc(O)c3O)C4N=C(OC4C)c5cccc
    (O)c5O; CC1C(N=C(O1)c2cccc(c2O)O)C(=O)NC
    CCN(CCCNC(=O)c3cccc(c3O)O)C(=O)C4C(OC(=N
    4)c5cccc(c5O)O)C; C[C@@H]1[C@H](N=C(O1)c
    2cccc(c2O)O)C(=O)NCCCN(CCCNC(=O)c3cccc(c
    3O)O)C(=O)[C@@H]4[C@H](OC(=N4)c5cccc(c5O
    )O)C    		 (4S,5R)-N-{3-[(2,3-dihydroxybenzoyl)amino]propyl}-2-(2,3-dihydroxyphenyl)-N-[3-({[(4S,5R)-2-(2,3-dihydroxyphenyl)-5-met hyl-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}amino)propyl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide;
    vibriobactin
    39520
    VBO
    ZINC000005175369    		 3 C8 H10 N2 O4 InChI=1S/C8H10N2O4/c1-14-
    7(12)3-5-10-4-2-6(11)9-8(
    10)13/h2,4H,3,5H2,1H3,(H,
    9,11,13);
    WFCIIRXTEXKYTF-UHFFFAOYSA-N    		 COC(=O)CCN1C=CC(=O)NC1=O; O=C(CCN1C=CC(=
    O)NC1=O)OC    		 methyl 3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propanoate
    39521
    VBP    		 8 C15 H15 N3 O6 InChI=1S/C15H15N3O6/c16-1
    1(14(22)23)8-17-6-5-12(19
    )18(15(17)24)7-9-1-3-10(4
    -2-9)13(20)21/h1-6,11H,7-
    8,16H2,(H,20,21)(H,22,23)
    /t11-/m1/s1;
    XLRLZPOBHPIDFX-LLVKDONJSA-N    		 N[C@H](CN1C=CC(=O)N(Cc2ccc(cc2)C(O)=O)C1
    =O)C(O)=O; c1cc(ccc1CN2C(=O)C=CN(C2=O)CC
    (C(=O)O)N)C(=O)O; O=C(O)c1ccc(cc1)CN2C(=
    O)C=CN(C2=O)CC(N)C(=O)O; c1cc(ccc1CN2C(=
    O)C=CN(C2=O)C[C@H](C(=O)O)N)C(=O)O; N[CH
    ](CN1C=CC(=O)N(Cc2ccc(cc2)C(O)=O)C1=O)C(
    O)=O    		 4-({3-[(2R)-2-amino-2-carboxyethyl]-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl}methyl)benzoic acid;
    (S)-1-(2-amino-2-carboxyethyl)-3-(4-carboxybenzyl)pyrimidine-2,4-dione
    39522
    VBQ
    CHEMBL5218656    		 1 C16 H11 N O4 InChI=1S/C16H11NO4/c18-13
    (19)8-17-16(21)12-7-3-6-1
    1-14(12)9-4-1-2-5-10(9)15
    (11)20/h1-7H,8H2,(H,17,21
    )(H,18,19);
    XIDITRUNIYHCDR-UHFFFAOYSA-N    		 c1ccc2c(c1)-c3c(cccc3C(=O)NCC(=O)O)C2=O;
    OC(=O)CNC(=O)c1cccc2C(=O)c3ccccc3c12    		 2-[(9-oxidanylidenefluoren-4-yl)carbonylamino]ethanoic acid
    39523
    VBR    		 4 C10 H8 Cl N O2 InChI=1S/C10H8ClNO2/c1-5-
    2-6-3-7(10(13)14)8(11)4-9
    (6)12-5/h2-4,12H,1H3,(H,1
    3,14);
    ZOKNNTHGXKIWSP-UHFFFAOYSA-N    		 Cc1[nH]c2cc(Cl)c(cc2c1)C(O)=O; Cc1cc2cc(
    c(cc2[nH]1)Cl)C(=O)O    		 6-chloranyl-2-methyl-1~{H}-indole-5-carboxylic acid
    39524
    VBS
    CHEMBL4744546    		 2 C28 H25 N7 O InChI=1S/C28H25N7O/c1-4-3
    5-25(20-14-29-17(2)30-15-
    20)34-24-23(31-16-32-26(2
    4)35)19-10-11-22-21(12-19
    )28(3,27(36)33-22)13-18-8
    -6-5-7-9-18/h5-12,14-16H,
    4,13H2,1-3H3,(H,33,36)/t2
    8-/m0/s1;
    FFRRAJYYORCXFZ-NDEPHWFRSA-N    		 c12c(ncnc1n(CC)c(n2)c3cnc(nc3)C)c5ccc6NC
    (C(C)(Cc4ccccc4)c6c5)=O; CCn1c2c(c(ncn2)
    c3ccc4c(c3)[C@](C(=O)N4)(C)Cc5ccccc5)nc1
    c6cnc(nc6)C; CCn1c2c(c(ncn2)c3ccc4c(c3)C
    (C(=O)N4)(C)Cc5ccccc5)nc1c6cnc(nc6)C; CC
    n1c(nc2c1ncnc2c3ccc4NC(=O)[C](C)(Cc5cccc
    c5)c4c3)c6cnc(C)nc6; CCn1c(nc2c1ncnc2c3c
    cc4NC(=O)[C@@](C)(Cc5ccccc5)c4c3)c6cnc(C
    )nc6    		 (3S)-3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl]-3-methyl-1,3-dihydro-2H-indol-2-one
    39525
    VBT
    CHEMBL5220253
    ZINC000000403189    		 1 C6 H2 Cl2 F N O2 InChI=1S/C6H2Cl2FNO2/c7-4
    -2(6(11)12)1-3(9)5(8)10-4
    /h1H,(H,11,12);
    LTDGKGCHRNNCAC-UHFFFAOYSA-N    		 OC(=O)c1cc(F)c(Cl)nc1Cl; c1c(c(nc(c1F)Cl
    )Cl)C(=O)O    		 2,6-bis(chloranyl)-5-fluoranyl-pyridine-3-carboxylic acid
    39526
    VBU    		 1 C18 H19 Cl N4 InChI=1S/C18H19ClN4/c1-22
    -8-10-23(11-9-22)18-14-4-
    2-3-5-15(14)20-16-7-6-13(
    19)12-17(16)21-18/h2-7,12
    ,20H,8-11H2,1H3;
    QZUDBNBUXVUHMW-UHFFFAOYSA-N    		 CN1CCN(CC1)C2=Nc3cc(ccc3Nc4c2cccc4)Cl; C
    N1CCN(CC1)C2=Nc3cc(Cl)ccc3Nc4ccccc24    		 3-chloranyl-6-(4-methylpiperazin-1-yl)-11~{H}-benzo[b][1,4]benzodiazepine;
    Clozapine
    39527
    VBV
    ZINC000001866983    		 2 C12 H10 O6 S2 InChI=1S/C12H10O6S2/c13-1
    9(14,15)11-5-1-9(2-6-11)1
    0-3-7-12(8-4-10)20(16,17)
    18/h1-8H,(H,13,14,15)(H,1
    6,17,18);
    ABSXMLODUTXQDJ-UHFFFAOYSA-N    		 O[S](=O)(=O)c1ccc(cc1)c2ccc(cc2)[S](O)(=
    O)=O; O=S(c2ccc(c1ccc(cc1)S(O)(=O)=O)cc2
    )(=O)O; c1cc(ccc1c2ccc(cc2)S(=O)(=O)O)S(
    =O)(=O)O    		 [1,1'-biphenyl]-4,4'-disulfonic acid
    39528
    VBW
    CHEMBL5220089
    ZINC000008616811    		 1 C10 H8 F N O InChI=1S/C10H8FNO/c1-6-4-
    10(13)8-5-7(11)2-3-9(8)12
    -6/h2-5H,1H3,(H,12,13);
    BKXCHVFCJZJATJ-UHFFFAOYSA-N    		 Cc1cc(c2cc(ccc2n1)F)O; Cc1cc(O)c2cc(F)cc
    c2n1    		 6-fluoranyl-2-methyl-quinolin-4-ol
    39529
    VBX
    ZINC000012505540    		 1 C11 H15 N3 O2 InChI=1S/C11H15N3O2/c1-12
    -10(15)7-14-9-6-4-3-5-8(9
    )11(16)13-2/h3-6,14H,7H2,
    1-2H3,(H,12,15)(H,13,16);
    RWJCHFUFXBULGJ-UHFFFAOYSA-N    		 CNC(=O)CNc1ccccc1C(=O)NC; CNC(=O)c1ccccc
    1NCC(=O)NC    		 N-methyl-2-{[2-(methylamino)-2-oxoethyl]amino}benzamide
    39530
    VBY
    CHEMBL5172181    		 2 C23 H22 N2 O2 InChI=1S/C23H22N2O2/c1-4-
    22(26)25-18-13-12-15(2)21
    (14-18)23(27)24-16(3)19-1
    1-7-9-17-8-5-6-10-20(17)1
    9/h4-14,16H,1H2,2-3H3,(H,
    24,27)(H,25,26)/t16-/m1/s
    1;
    QMJFETCLZITVFG-MRXNPFEDSA-N    		 C[C@@H](NC(=O)c1cc(NC(=O)C=C)ccc1C)c2ccc
    c3ccccc23; Cc1ccc(cc1C(=O)NC(C)c2cccc3c2
    cccc3)NC(=O)C=C; C[CH](NC(=O)c1cc(NC(=O)
    C=C)ccc1C)c2cccc3ccccc23; C(c1c(ccc(c1)N
    C(\C=C)=O)C)(NC(c3cccc2c3cccc2)C)=O; Cc1
    ccc(cc1C(=O)N[C@H](C)c2cccc3c2cccc3)NC(=
    O)C=C    		 5-(acryloylamino)-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide
    39531
    VBZ
    ZINC000016052629    		 2 C15 H21 N O4 InChI=1S/C15H21NO4/c17-8-
    11-6-12-13(18)14(19)15(11
    ,20)9-16(12)7-10-4-2-1-3-
    5-10/h1-5,11-14,17-20H,6-
    9H2/t11-,12-,13-,14-,15-/
    m1/s1;
    XOLGFLJPIWWVBX-KJWHEZOQSA-N    		 OC[C@H]1C[C@@H]2[C@@H](O)[C@@H](O)[C@@]1
    (O)CN2Cc3ccccc3; OCC2CC3N(Cc1ccccc1)CC2(
    O)C(O)C3O; c1ccc(cc1)CN2CC3(C(CC2C(C3O)O
    )CO)O; c1ccc(cc1)C[N@]2C[C@]3([C@H](C[C@
    @H]2[C@H]([C@H]3O)O)CO)O; OC[CH]1C[CH]2[
    CH](O)[CH](O)[C]1(O)CN2Cc3ccccc3    		 (1R,4R,5R,7R,8R)-2-Benzyl-5-hydroxymethyl-2-aza-bicyclo[2.2.2]octane-4,7,8-triol
    39532
    VC1
    CHEMBL4159086    		 1 C23 H20 Cl F O4 InChI=1S/C23H20ClFO4/c1-2
    9-23(28)21-18(22(24)20(27
    )13-19(21)26)11-8-15-4-2-
    3-5-16(15)12-14-6-9-17(25
    )10-7-14/h2-7,9-10,13,26-
    27H,8,11-12H2,1H3;
    IJGOZBLFBZMVDS-UHFFFAOYSA-N    		 Oc1c(c(c(c(c1)O)Cl)CCc2ccccc2Cc3ccc(cc3)
    F)C(OC)=O; COC(=O)c1c(O)cc(O)c(Cl)c1CCc2
    ccccc2Cc3ccc(F)cc3; COC(=O)c1c(cc(c(c1CC
    c2ccccc2Cc3ccc(cc3)F)Cl)O)O    		 methyl 3-chloro-2-(2-{2-[(4-fluorophenyl)methyl]phenyl}ethyl)-4,6-dihydroxybenzoate
    39533
    VC2
    CHEMBL5176024
    ZINC000219081868    		 1 C9 H15 N O2 S3 InChI=1S/C9H15NO2S3/c1-9(
    2)7(8(11)12)10-5(3-13)14-
    4-6(10)15-9/h5-7,13H,3-4H
    2,1-2H3,(H,11,12)/t5-,6+,
    7-/m0/s1;
    IKSIYRPSHTUWIX-XVMARJQXSA-N    		 CC1(C(N2C(S1)CSC2CS)C(=O)O)C; CC1([C@@H]
    (N2[C@H](S1)CS[C@H]2CS)C(=O)O)C; CC1(C)S
    [CH]2CS[CH](CS)N2[CH]1C(O)=O; CC1(C)S[C@
    @H]2CS[C@@H](CS)N2[C@H]1C(O)=O; O=C(O)C1
    N2C(SCC2SC1(C)C)CS    		 (3S,5S,7aR)-2,2-dimethyl-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid
    39534
    VC3
    CHEMBL264950
    DB08695
    ZINC000003884177    		 1 C9 H7 N3 O2 InChI=1S/C9H7N3O2/c13-12(
    14)8-3-1-7(2-4-8)9-5-6-10
    -11-9/h1-6H,(H,10,11);
    IPIYADCDDIUVPS-UHFFFAOYSA-N    		 c1cc(ccc1c2cc[nH]n2)[N+](=O)[O-]; [O-][N
    +](=O)c1ccc(cc1)c2cc[nH]n2; [O-][N+](=O)
    c2ccc(c1nncc1)cc2    		 3-(4-nitrophenyl)-1H-pyrazole
    39535
    VC4    		 2 C22 H20 Cl N O4 InChI=1S/C22H20ClNO4/c1-2
    8-22(27)20-16(21(23)19(26
    )13-18(20)25)10-9-15-8-5-
    11-24-17(15)12-14-6-3-2-4
    -7-14/h2-8,11,13,25-26H,9
    -10,12H2,1H3;
    XODLEZWUEQKVLO-UHFFFAOYSA-N    		 COC(=O)c1c(cc(c(c1CCc2cccnc2Cc3ccccc3)Cl
    )O)O; COC(=O)c1c(O)cc(O)c(Cl)c1CCc2cccnc
    2Cc3ccccc3; Oc1cc(O)c(c(c1C(=O)OC)CCc3c(
    Cc2ccccc2)nccc3)Cl    		 methyl 2-[2-(2-benzylpyridin-3-yl)ethyl]-3-chloro-4,6-dihydroxybenzoate
    39536
    VC5    		 2 C23 H21 Cl O4 InChI=1S/C23H21ClO4/c1-28
    -23(27)21-18(22(24)20(26)
    14-19(21)25)12-11-16-9-5-
    6-10-17(16)13-15-7-3-2-4-
    8-15/h2-10,14,25-26H,11-1
    3H2,1H3;
    RHHYIPFMHURXDZ-UHFFFAOYSA-N    		 Oc3cc(O)c(Cl)c(CCc1c(cccc1)Cc2ccccc2)c3C
    (OC)=O; COC(=O)c1c(cc(c(c1CCc2ccccc2Cc3c
    cccc3)Cl)O)O; COC(=O)c1c(O)cc(O)c(Cl)c1C
    Cc2ccccc2Cc3ccccc3    		 methyl 2-[2-(2-benzylphenyl)ethyl]-3-chloro-4,6-dihydroxybenzoate
    39537
    VC6    		 1 C10 H16 Cl F N3 O12 P3 InChI=1S/C10H16ClFN3O12P3
    /c11-10(12,28(18,19)20)29
    (21,22)27-30(23,24)25-4-6
    -5(16)3-8(26-6)15-2-1-7(1
    3)14-9(15)17/h1-2,5-6,8,1
    6H,3-4H2,(H,21,22)(H,23,2
    4)(H2,13,14,17)(H2,18,19,
    20)/t5-,6-,8+,10+/m0/s1;
    KEKPFSDJAHISFV-VBOXYBSHSA-N    		 C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O
    )(C(F)(P(=O)(O)O)Cl)O)O; C1[C@@H]([C@@H]
    (O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)
    ([C@](F)(P(=O)(O)O)Cl)O)O; NC1=NC(=O)N(C
    =C1)[C@H]2C[C@H](O)[C@H](CO[P](O)(=O)O[P
    ](O)(=O)[C@@](F)(Cl)[P](O)(O)=O)O2; C=1(
    N)C=CN(C(N=1)=O)C2OC(C(C2)O)COP(=O)(O)OP
    (O)(C(Cl)(P(O)(O)=O)F)=O; NC1=NC(=O)N(C=
    C1)[CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)
    (=O)[C](F)(Cl)[P](O)(O)=O)O2    		 4-amino-1-{5-O-[(R)-{[(R)-[(S)-chloro(fluoro)phosphonomethyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2-deoxy-alpha-L-threo-pentofuranosyl}pyrimidin-2(1H)-one
    39538
    VC7    		 0 C11 H16 N5 O7 P InChI=1S/C11H16N5O7P/c1-2
    4(20,21)22-2-4-6(17)7(18)
    10(23-4)16-3-13-5-8(16)14
    -11(12)15-9(5)19/h3-4,6-7
    ,10,17-18H,2H2,1H3,(H,20,
    21)(H3,12,14,15,19)/t4-,6
    -,7-,10-/m1/s1;
    ZRTURURJQQBKIB-KQYNXXCUSA-N    		 CP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)
    n2cnc3c2N=C(NC3=O)N)O)O; CP(=O)(O)OCC1C(
    C(C(O1)n2cnc3c2N=C(NC3=O)N)O)O; C[P](O)(
    =O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O
    )NC(=Nc23)N; C1(C(C(O)C(COP(C)(=O)O)O1)O
    )n3c2N=C(N)NC(c2nc3)=O; C[P](O)(=O)OC[C@
    H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC
    (=Nc23)N    		 5'-O-[(R)-hydroxy(methyl)phosphoryl]guanosine
    39539
    VC8    		 1 C10 H16 Cl2 N3 O12 P3 InChI=1S/C10H16Cl2N3O12P3
    /c11-10(12,28(18,19)20)29
    (21,22)27-30(23,24)25-4-6
    -5(16)3-8(26-6)15-2-1-7(1
    3)14-9(15)17/h1-2,5-6,8,1
    6H,3-4H2,(H,21,22)(H,23,2
    4)(H2,13,14,17)(H2,18,19,
    20)/t5-,6-,8+/m0/s1;
    UVMWAJJREHNIPG-VMHSAVOQSA-N    		 C=1(N)C=CN(C(N=1)=O)C2OC(C(C2)O)COP(=O)(
    O)OP(O)(C(Cl)(P(O)(O)=O)Cl)=O; C1[C@@H](
    [C@@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)
    OP(=O)(C(P(=O)(O)O)(Cl)Cl)O)O; NC1=NC(=O
    )N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(=O)O[
    P](O)(=O)C(Cl)(Cl)[P](O)(O)=O)O2; C1C(C(
    OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(C(P(
    =O)(O)O)(Cl)Cl)O)O; NC1=NC(=O)N(C=C1)[C@
    H]2C[C@H](O)[C@H](CO[P](O)(=O)O[P](O)(=O
    )C(Cl)(Cl)[P](O)(O)=O)O2    		 4-amino-1-{2-deoxy-5-O-[(R)-{[(R)-[dichloro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-L-threo-pentofuranosyl}pyrimidin-2(1H)-one
    39540
    VC9    		 1 C10 H16 Br2 N3 O12 P3 InChI=1S/C10H16Br2N3O12P3
    /c11-10(12,28(18,19)20)29
    (21,22)27-30(23,24)25-4-6
    -5(16)3-8(26-6)15-2-1-7(1
    3)14-9(15)17/h1-2,5-6,8,1
    6H,3-4H2,(H,21,22)(H,23,2
    4)(H2,13,14,17)(H2,18,19,
    20)/t5-,6+,8+/m0/s1;
    QBTCYYWCAIICFQ-SHYZEUOFSA-N    		 NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](C
    O[P](O)(=O)O[P](O)(=O)C(Br)(Br)[P](O)(O)
    =O)O2; C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2
    =O)N)COP(=O)(O)OP(=O)(C(P(=O)(O)O)(Br)Br
    )O)O; C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O
    )OP(=O)(C(P(=O)(O)O)(Br)Br)O)O; NC1=NC(=
    O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(=O)O
    [P](O)(=O)C(Br)(Br)[P](O)(O)=O)O2; C=1(N
    )C=CN(C(N=1)=O)C2OC(C(C2)O)COP(=O)(O)OP(
    O)(C(Br)(P(O)(O)=O)Br)=O    		 2'-deoxy-5'-O-[(R)-{[(R)-[dibromo(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine
    39541
    VCA
    CHEMBL1236642
    DB04801
    ZINC000014881303    		 23 C18 H34 O2 InChI=1S/C18H34O2/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-17-18(19)20/h7-8H
    ,2-6,9-17H2,1H3,(H,19,20)
    /b8-7-;
    UWHZIFQPPBDJPM-FPLPWBNLSA-N    		 O=C(O)CCCCCCCCC\C=C/CCCCCC; CCCCCC\C=C/C
    CCCCCCCCC(O)=O; CCCCCCC=CCCCCCCCCCC(=O)O
    ; CCCCCCC=CCCCCCCCCCC(O)=O    		 VACCENIC ACID;
    (11E)-OCTADEC-11-ENOIC ACID
    39542
    VCB
    ZINC000005203789    		 1 C22 H15 N O4 InChI=1S/C22H15NO4/c24-20
    -15-10-5-4-9-14(15)18-16(
    20)11-6-12-17(18)21(25)23
    -19(22(26)27)13-7-2-1-3-8
    -13/h1-12,19H,(H,23,25)(H
    ,26,27)/t19-/m1/s1;
    JJNHPDOJBUAQDZ-LJQANCHMSA-N    		 OC(=O)[C@H](NC(=O)c1cccc2C(=O)c3ccccc3c1
    2)c4ccccc4; c1ccc(cc1)[C@H](C(=O)O)NC(=O
    )c2cccc3c2-c4ccccc4C3=O; c1ccc(cc1)C(C(=
    O)O)NC(=O)c2cccc3c2-c4ccccc4C3=O; OC(=O)
    [CH](NC(=O)c1cccc2C(=O)c3ccccc3c12)c4ccc
    cc4    		 (2~{R})-2-[(9-oxidanylidenefluoren-4-yl)carbonylamino]-2-phenyl-ethanoic acid
    39543
    VCC    		 2 C11 H8 F3 N3 O2 InChI=1S/C11H8F3N3O2/c12-
    11(13,14)9-6(10(18)19)5-1
    6-17(9)8-4-2-1-3-7(8)15/h
    1-5H,15H2,(H,18,19);
    NWURCYDONMHVOP-UHFFFAOYSA-N    		 c1ccc(c(c1)N)n2c(c(cn2)C(=O)O)C(F)(F)F;
    Nc1ccccc1n2ncc(C(O)=O)c2C(F)(F)F    		 1-(2-aminophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
    39544
    VCD
    CHEMBL2325697
    ZINC000068244750    		 2 C21 H24 N4 O3 S InChI=1S/C21H24N4O3S/c1-1
    4-13-28-11-10-25(14)19-12
    -18(21(7-8-21)29(2,26)27)
    23-20(24-19)16-4-3-5-17-1
    5(16)6-9-22-17/h3-6,9,12,
    14,22H,7-8,10-11,13H2,1-2
    H3/t14-/m1/s1;
    SCGCBAAYLFTIJU-CQSZACIVSA-N    		 C[C@@H]1COCCN1c2cc(nc(n2)c3cccc4[nH]ccc3
    4)C5(CC5)[S](C)(=O)=O; C5OCC(C)N(c4cc(C1
    (S(C)(=O)=O)CC1)nc(c2cccc3c2ccn3)n4)C5;
    CC1COCCN1c2cc(nc(n2)c3cccc4c3cc[nH]4)C5(
    CC5)S(=O)(=O)C; C[CH]1COCCN1c2cc(nc(n2)c
    3cccc4[nH]ccc34)C5(CC5)[S](C)(=O)=O; C[C
    @@H]1COCCN1c2cc(nc(n2)c3cccc4c3cc[nH]4)C
    5(CC5)S(=O)(=O)C    		 4-{4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(methylsulfonyl)cyclopropyl]pyrimidin-2-yl}-1H-indole
    39545
    VCE
    ZINC000087613190    		 1 C13 H12 O6 InChI=1S/C13H12O6/c14-11-
    8(12(15)16)2-1-3-9(11)19-
    10(13(17)18)6-7-4-5-7/h1-
    3,6-7,14H,4-5H2,(H,15,16)
    (H,17,18)/b10-6+;
    RBBOJHGNWUPRCK-UXBLZVDNSA-N    		 O=C(O)c2c(O)c(O\C(=C\C1CC1)C(=O)O)ccc2;
    c1cc(c(c(c1)O/C(=C/C2CC2)/C(=O)O)O)C(=O)
    O; OC(=O)C(\Oc1cccc(C(O)=O)c1O)=C/C2CC2;
    c1cc(c(c(c1)OC(=CC2CC2)C(=O)O)O)C(=O)O;
    OC(=O)C(Oc1cccc(C(O)=O)c1O)=CC2CC2    		 3-{[(E)-1-carboxy-2-cyclopropylethenyl]oxy}-2-hydroxybenzoic acid
    39546
    VCF    		 1 C18 H18 Cl N3 O InChI=1S/C18H18ClN3O/c1-2
    1-8-10-22(11-9-21)18-14-4
    -2-3-5-16(14)23-17-12-13(
    19)6-7-15(17)20-18/h2-7,1
    2H,8-11H2,1H3;
    FSRSEANZUZHDHK-UHFFFAOYSA-N    		 CN1CCN(CC1)C2=Nc3ccc(Cl)cc3Oc4ccccc24; C
    N1CCN(CC1)C2=Nc3ccc(cc3Oc4c2cccc4)Cl    		 2-chloranyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine;
    VUF-6884
    39547
    VCG
    ZINC000008101168    		 7 C32 H60 O10 InChI=1S/C32H60O10/c1-2-3
    -4-5-6-7-8-9-10-11-12-13-
    14-15-16-17-30(36)40-25-2
    4-37-27-29(39-22-19-34)32
    -28(38-21-18-33)26-31(42-
    32)41-23-20-35/h9-10,28-2
    9,31-35H,2-8,11-27H2,1H3/
    b10-9+/t28-,29+,31-,32+/m
    1/s1;
    RGPBUVUVZKQNHD-YPJAPDKZSA-N    		 C(CC(OCCOCC(OCCO)C1C(OCCO)CC(O1)OCCO)=O)
    CCCCC[C@H]=[C@H]CCCCCCCC; CCCCCCCC\C=C\C
    CCCCCCC(=O)OCCOC[C@H](OCCO)[C@H]1O[C@H](
    C[C@H]1OCCO)OCCO; CCCCCCCCC=CCCCCCCCC(=O
    )OCCOC[CH](OCCO)[CH]1O[CH](C[CH]1OCCO)OC
    CO; CCCCCCCCC=CCCCCCCCC(=O)OCCOCC(C1C(CC
    (O1)OCCO)OCCO)OCCO; CCCCCCCC/C=C/CCCCCCC
    C(=O)OCCOC[C@@H]([C@@H]1[C@@H](C[C@@H](O
    1)OCCO)OCCO)OCCO    		 2-hydroxyethyl 2-deoxy-3,5-bis-O-(2-hydroxyethyl)-6-O-(2-{[(9E)-octadec-9-enoyl]oxy}ethyl)-alpha-L-xylo-hexofuranoside;
    Polysorbate 80
    39548
    VCH
    CHEMBL4864604    		 1 C21 H18 F6 N2 O5 S InChI=1S/C21H18F6N2O5S/c1
    -11(30)29-10-12-9-15(35(2
    ,33)34)7-8-16(12)17(29)18
    (31)28-14-5-3-13(4-6-14)1
    9(32,20(22,23)24)21(25,26
    )27/h3-9,17,32H,10H2,1-2H
    3,(H,28,31)/t17-/m1/s1;
    QYYZXEPEVBXNNA-QGZVFWFLSA-N    		 CC(=O)N1Cc2cc(ccc2C1C(=O)Nc3ccc(cc3)C(C(
    F)(F)F)(C(F)(F)F)O)S(=O)(=O)C; CC(=O)N1C
    c2cc(ccc2[C@@H]1C(=O)Nc3ccc(cc3)C(C(F)(F
    )F)(C(F)(F)F)O)S(=O)(=O)C; CC(=O)N1Cc2cc
    (ccc2[CH]1C(=O)Nc3ccc(cc3)C(O)(C(F)(F)F)
    C(F)(F)F)[S](C)(=O)=O; CC(=O)N1Cc2cc(ccc
    2[C@@H]1C(=O)Nc3ccc(cc3)C(O)(C(F)(F)F)C(
    F)(F)F)[S](C)(=O)=O    		 (1~{R})-2-ethanoyl-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide
    39549
    VCI    		 2 C16 H17 N5 O2 S InChI=1S/C16H17N5O2S/c1-2
    4(22,23)21-12-7-5-11(6-8-
    12)14-13(9-4-10-2-3-10)15
    (17)20-16(18)19-14/h5-8,1
    0,21H,2-3H2,1H3,(H4,17,18
    ,19,20);
    GEEYVAKBEISXHH-UHFFFAOYSA-N    		 CS(=O)(=O)Nc1ccc(cc1)c2c(c(nc(n2)N)N)C#C
    C3CC3; C[S](=O)(=O)Nc1ccc(cc1)c2nc(N)nc(
    N)c2C#CC3CC3    		 ~{N}-[4-[2,6-bis(azanyl)-5-(2-cyclopropylethynyl)pyrimidin-4-yl]phenyl]methanesulfonamide
    39550
    VCJ    		 4 C24 H16 F4 P InChI=1S/C24H16F4P/c25-17
    -1-9-21(10-2-17)29(22-11-
    3-18(26)4-12-22,23-13-5-1
    9(27)6-14-23)24-15-7-20(2
    8)8-16-24/h1-16H/q+1;
    BHXRYKOELHRJEJ-UHFFFAOYSA-N    		 c1c(ccc(c1)F)[P+](c2ccc(cc2)F)(c3ccc(F)c
    c3)c4ccc(cc4)F; c1cc(ccc1F)[P+](c2ccc(cc
    2)F)(c3ccc(cc3)F)c4ccc(cc4)F; Fc1ccc(cc1
    )[P+](c2ccc(F)cc2)(c3ccc(F)cc3)c4ccc(F)c
    c4    		 tetrakis(4-fluorophenyl)phosphanium
    39551
    VCK
    CHEMBL4856950    		 1 C22 H22 F6 N2 O5 S InChI=1S/C22H22F6N2O5S/c1
    -3-36(34,35)16-10-4-13(5-
    11-16)17(12-18(31)29-2)19
    (32)30-15-8-6-14(7-9-15)2
    0(33,21(23,24)25)22(26,27
    )28/h4-11,17,33H,3,12H2,1
    -2H3,(H,29,31)(H,30,32)/t
    17-/m1/s1;
    FQOWZQYVIFDJJK-QGZVFWFLSA-N    		 CC[S](=O)(=O)c1ccc(cc1)[CH](CC(=O)NC)C(=
    O)Nc2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F; CCS
    (=O)(=O)c1ccc(cc1)[C@@H](CC(=O)NC)C(=O)N
    c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O; CCS(=O
    )(=O)c1ccc(cc1)C(CC(=O)NC)C(=O)Nc2ccc(cc
    2)C(C(F)(F)F)(C(F)(F)F)O; CC[S](=O)(=O)c
    1ccc(cc1)[C@@H](CC(=O)NC)C(=O)Nc2ccc(cc2
    )C(O)(C(F)(F)F)C(F)(F)F    		 (2~{R})-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-~{N}'-methyl-butanediamide
    39552
    VCL    		 1 C14 H17 Cl N4 S InChI=1S/C14H17ClN4S/c15-
    12-5-3-11(4-6-12)8-18-14(
    16)20-7-1-2-13-9-17-10-19
    -13/h3-6,9-10H,1-2,7-8H2,
    (H2,16,18)(H,17,19);
    UCAIEVHKDLMIFL-UHFFFAOYSA-N    		 c1cc(ccc1CN=C(N)SCCCc2c[nH]cn2)Cl; c1cc(
    ccc1C/N=C(/N)\SCCCc2c[nH]cn2)Cl; NC(SCCC
    c1c[nH]cn1)=NCc2ccc(Cl)cc2    		 3-(1~{H}-imidazol-4-yl)propyl ~{N}'-[(4-chlorophenyl)methyl]carbamimidothioate;
    Clobenpropit
    39553
    VCN
    CHEMBL1486504
    ZINC000000133586    		 1 C18 H17 N O2 InChI=1S/C18H17NO2/c1-3-1
    9(4-2)18(21)15-11-7-10-14
    -16(15)12-8-5-6-9-13(12)1
    7(14)20/h5-11H,3-4H2,1-2H
    3;
    ABJOLLLERVOCAY-UHFFFAOYSA-N    		 CCN(CC)C(=O)c1cccc2C(=O)c3ccccc3c12; CCN
    (CC)C(=O)c1cccc2c1-c3ccccc3C2=O    		 ~{N},~{N}-diethyl-9-oxidanylidene-fluorene-4-carboxamide
    39554
    VCO
    ZINC000100206697    		 1 C11 H16 N2 O2 InChI=1S/C11H16N2O2/c1-2-
    15-11(14)9(8-12)10-6-4-3-
    5-7-13-10/h13H,2-7H2,1H3/
    b10-9-;
    OIIXRHZKCPKQIV-KTKRTIGZSA-N    		 CCOC(=O)/C(C#N)=C1/CCCCCN1; CCOC(=O)C(C#
    N)=C1CCCCCN1; O=C(OCC)C(\C#N)=C1\CCCCCN1
    ; CCOC(=O)C(=C1CCCCCN1)C#N; CCOC(=O)/C(=
    C\1/CCCCCN1)/C#N    		 ethyl (2Z)-(azepan-2-ylidene)(cyano)acetate
    39555
    VCP    		 1 C19 H20 N3 O8 P InChI=1S/C19H20N3O8P/c1-1
    0-17(23)14(11(7-20-10)9-3
    0-31(27,28)29)8-21-16(19(
    25)26)6-13-12-4-2-3-5-15(
    12)22-18(13)24/h2-5,7-8,1
    3,16,23H,6,9H2,1H3,(H,22,
    24)(H,25,26)(H2,27,28,29)
    /b21-8+/t13-,16?/m0/s1;
    ZXXYWPJNDHLAKD-ARQPKOPCSA-N    		 Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](C[C@@H]
    2C(=O)Nc3ccccc23)C(O)=O)c1O; C(c1cnc(c(c
    1[C@H]=NC(CC3c2ccccc2NC3=O)C(O)=O)O)C)OP
    (O)(O)=O; Cc1ncc(CO[P](O)(O)=O)c(C=N[CH]
    (C[CH]2C(=O)Nc3ccccc23)C(O)=O)c1O; Cc1c(
    c(c(cn1)COP(=O)(O)O)C=NC(CC2c3ccccc3NC2=
    O)C(=O)O)O; Cc1c(c(c(cn1)COP(=O)(O)O)/C=
    N/[C@@H](C[C@H]2c3ccccc3NC2=O)C(=O)O)O    		 (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-3-[(3S)-2-oxo-2,3-dihydro-1H-indol-3-yl]-L-alanine
    39556
    VCQ
    ZINC000000548784    		 1 C13 H16 O3 InChI=1S/C13H16O3/c14-12(
    15)13(16,11-8-4-5-9-11)10
    -6-2-1-3-7-10/h1-3,6-7,11
    ,16H,4-5,8-9H2,(H,14,15)/
    t13-/m1/s1;
    WFLUEQCOAQCQLP-CYBMUJFWSA-N    		 OC(=O)[C](O)(C1CCCC1)c2ccccc2; c1ccc(cc1
    )C(C2CCCC2)(C(=O)O)O; OC(=O)[C@](O)(C1CC
    CC1)c2ccccc2; c1ccc(cc1)[C@@](C2CCCC2)(C
    (=O)O)O    		 (2~{S})-2-cyclopentyl-2-oxidanyl-2-phenyl-ethanoic acid
    39557
    VCS    		 1 C19 H20 N3 O8 P InChI=1S/C19H20N3O8P/c1-1
    0-17(23)14(11(7-20-10)9-3
    0-31(27,28)29)8-21-16(19(
    25)26)6-13-12-4-2-3-5-15(
    12)22-18(13)24/h2-5,7-8,1
    3,21,23H,6,9H2,1H3,(H,22,
    24)(H,25,26)(H2,27,28,29)
    /b21-8+/t13-/m0/s1;
    QWYZKAZTPCEUQJ-OOMAIKSQSA-N    		 C(c1c[nH+]c(c(c1[C@H]=[NH+][C-](CC3c2ccc
    cc2NC3=O)C(=O)O)[O-])C)OP(=O)(O)O; Cc1[n
    H+]cc(CO[P](O)(O)=O)c(C=[NH+][C-](C[CH]2
    C(=O)Nc3ccccc23)C(O)=O)c1[O-]; Cc1[nH+]c
    c(CO[P](O)(O)=O)c(C=[NH+][C-](C[C@@H]2C(
    =O)Nc3ccccc23)C(O)=O)c1[O-]; Cc1c(c(c(c[
    nH+]1)COP(=O)(O)O)/C=[NH+]/[C-](C[C@H]2c
    3ccccc3NC2=O)C(=O)O)[O-]; Cc1c(c(c(c[nH+
    ]1)COP(=O)(O)O)C=[NH+][C-](CC2c3ccccc3NC
    2=O)C(=O)O)[O-]    		 4-[(E)-({1-carboxy-2-[(3S)-2-oxo-2,3-dihydro-1H-indol-3-yl]ethan-1-id-1-yl}iminio)methyl]-2-methyl-5-[(phosphonooxy)methyl]pyridin-1-ium-3-olate
    39558
    VCT
    CHEMBL5219152
    ZINC000000133584    		 1 C16 H13 N O2 InChI=1S/C16H13NO2/c1-17(
    2)16(19)13-9-5-8-12-14(13
    )10-6-3-4-7-11(10)15(12)1
    8/h3-9H,1-2H3;
    WQYXZHZSFYVUSA-UHFFFAOYSA-N    		 CN(C)C(=O)c1cccc2c1-c3ccccc3C2=O; CN(C)C
    (=O)c1cccc2C(=O)c3ccccc3c12    		 ~{N},~{N}-dimethyl-9-oxidanylidene-fluorene-4-carboxamide
    39559
    VCU
    ZINC000001486612    		 0 C7 H15 N InChI=1S/C7H15N/c1-8-7-5-
    3-2-4-6-7/h7-8H,2-6H2,1H3;
    XTUVJUMINZSXGF-UHFFFAOYSA-N    		 CNC1CCCCC1 ~{N}-methylcyclohexanamine
    39560
    VCV    		 1 C31 H33 N7 O3 S InChI=1S/C31H33N7O3S/c1-4
    -42(40,41)36-25-15-21(22-
    16-26(30(39)37(3)20-22)35
    -23-18-32-19-23)17-27-24(
    25)11-14-38(27)31(2,28-9-
    5-7-12-33-28)29-10-6-8-13
    -34-29/h5-17,20,23,32,35-
    36H,4,18-19H2,1-3H3;
    LCXGTBTWPLARED-UHFFFAOYSA-N    		 CC[S](=O)(=O)Nc1cc(cc2n(ccc12)[C](C)(c3c
    cccn3)c4ccccn4)C5=CN(C)C(=O)C(=C5)NC6CNC
    6; CC[S](=O)(=O)Nc1cc(cc2n(ccc12)[C@](C)
    (c3ccccn3)c4ccccn4)C5=CN(C)C(=O)C(=C5)NC
    6CNC6; c1(NS(CC)(=O)=O)cc(cc2c1ccn2C(c3n
    cccc3)(c4ccccn4)C)C5=CN(C(C(=C5)NC6CNC6)
    =O)C; CCS(=O)(=O)Nc1cc(cc2c1ccn2C(C)(c3c
    cccn3)c4ccccn4)C5=CN(C(=O)C(=C5)NC6CNC6)
    C    		 N-(6-{5-[(azetidin-3-yl)amino]-1-methyl-6-oxo-1,6-dihydropyridin-3-yl}-1-[1,1-di(pyridin-2-yl)ethyl]-1H-indol-4-yl)ethanesulfonamide
    39561
    VCW
    CHEMBL1207986    		 6 C9 H18 O10 S InChI=1S/C9H18O10S/c10-1-
    4(11)2-18-9-8(14)7(13)6(1
    2)5(19-9)3-20(15,16)17/h4
    -14H,1-3H2,(H,15,16,17)/t
    4-,5-,6-,7+,8-,9+/m1/s1;
    JTXHNMDHGMNPEG-NZJLWHDDSA-N    		 OC[C@@H](O)CO[C@H]1O[C@H](C[S](O)(=O)=O)
    [C@@H](O)[C@H](O)[C@H]1O; OC[CH](O)CO[CH
    ]1O[CH](C[S](O)(=O)=O)[CH](O)[CH](O)[CH]
    1O; C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1
    )OC[C@@H](CO)O)O)O)O)S(=O)(=O)O; C(C1C(C
    (C(C(O1)OCC(CO)O)O)O)O)S(=O)(=O)O    		 [(2S,3S,4S,5R,6S)-6-[(2R)-2,3-bis(oxidanyl)propoxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methanesulfonic acid;
    sulfoquinovosyl glycerol;
    SQGro
    39562
    VCX
    ZINC000008730180    		 1 C6 H7 Br N2 O2 InChI=1S/C6H7BrN2O2/c1-3-
    4(7)5(9-8-3)6(10)11-2/h1-
    2H3,(H,8,9);
    QOTBTHHHTJJTRR-UHFFFAOYSA-N    		 Cc1c(c(n[nH]1)C(=O)OC)Br; Brc1c(C)[NH]nc
    1C(=O)OC; COC(=O)c1n[nH]c(C)c1Br    		 methyl 4-bromo-5-methyl-1H-pyrazole-3-carboxylate
    39563
    VCY
    CHEMBL4848780    		 1 C24 H20 O5 InChI=1S/C24H20O5/c1-27-1
    8-7-3-5-15(11-18)16-9-10-
    20-21(14-23(25)26)24(29-2
    2(20)13-16)17-6-4-8-19(12
    -17)28-2/h3-13H,14H2,1-2H
    3,(H,25,26);
    DPEJTEZYXSGVKK-UHFFFAOYSA-N    		 c4(cc(c3c(c2c(cc(c1cccc(c1)OC)cc2)o3)CC(
    O)=O)ccc4)OC; COc1cccc(c1)c2ccc3c(c2)oc(
    c3CC(=O)O)c4cccc(c4)OC; COc1cccc(c1)c2cc
    c3c(CC(O)=O)c(oc3c2)c4cccc(OC)c4    		 [2,6-bis(3-methoxyphenyl)-1-benzofuran-3-yl]acetic acid
    39564
    VCZ
    ZINC000006262375    		 2 C10 H11 N O4 InChI=1S/C10H11NO4/c1-6(1
    2)11-8-5-7(10(13)14)3-4-9
    (8)15-2/h3-5H,1-2H3,(H,11
    ,12)(H,13,14);
    AATMJTHPDWWQRU-UHFFFAOYSA-N    		 CC(=O)Nc1cc(ccc1OC)C(=O)O; COc1ccc(cc1NC
    (C)=O)C(O)=O    		 3-acetamido-4-methoxy-benzoic acid
    39565
    VD1
    CHEMBL2104955
    DB04891
    ZINC000013975113    		 1 C23 H36 O2 InChI=1S/C23H36O2/c1-5-15
    (2)19-10-11-20-18(7-6-12-
    23(19,20)4)9-8-17-13-21(2
    4)16(3)22(25)14-17/h8-9,1
    5,19-22,24-25H,3,5-7,10-1
    4H2,1-2,4H3/b18-9+/t15-,1
    9+,20-,21+,22+,23+/m0/s1;
    QSLUXQQUPXBIHH-YHSKWIAJSA-N    		 OC3\C(=C)C(O)CC(=C\C=C1/CCCC2(C1CCC2C(C)
    CC)C)\C3; CCC(C)C1CCC2C1(CCCC2=CC=C3CC(C
    (=C)C(C3)O)O)C; CC[C@H](C)[C@H]1CC[C@@H]
    \2[C@@]1(CCC/C2=C\C=C3C[C@H](C(=C)[C@@H]
    (C3)O)O)C; CC[C@H](C)[C@H]1CC[C@H]2C(/CC
    C[C@]12C)=C/C=C3C[C@@H](O)C(=C)[C@H](O)C
    3; CC[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=
    C3C[CH](O)C(=C)[CH](O)C3    		 5-{2-[1-(1-METHYL-PROPYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-2-METHYLENE-CYCLOHEXANE-1,3-DIOL;
    1-ALPHA-HYDROXY-2-METHYLENE-19-NOR-(20S)-BISHOMOPREGNACALCIFEROL;
    2MBISP
    39566
    VD2
    CHEMBL3084958    		 1 C27 H46 O3 InChI=1S/C27H46O3/c1-18(8
    -6-14-26(3,4)30)22-12-13-
    23-21(9-7-15-27(22,23)5)1
    1-10-20-16-24(28)19(2)25(
    29)17-20/h10-11,18-19,22-
    25,28-30H,6-9,12-17H2,1-5
    H3/b20-10-,21-11+/t18-,19
    +,22-,23+,24-,25-,27-/m1/
    s1;
    OZPNRDQPQFOURL-VJPYOZRWSA-N    		 CC1C(CC(=CC=C2CCCC3(C2CCC3C(C)CCCC(C)(C)
    O)C)CC1O)O; C[C@H](CCCC(C)(C)O)[C@H]1CC[
    C@H]2\C(CCC[C@]12C)=C\C=C/3C[C@@H](O)[C@
    H](C)[C@H](O)C/3; C[CH](CCCC(C)(C)O)[CH]
    1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)[CH](C
    )[CH](O)C3; CC1[C@@H](CC(=C\C=C\2/CCC[C@
    ]3([C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C)
    C[C@H]1O)O; OC3CC(=C/C=C1\CCCC2(C)C(C(C)
    CCCC(O)(C)C)CCC12)\CC(O)C3C    		 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-2-METHYL-CYCLOHEXANE-1,3-DIOL;
    2-ALPHA-METHYL-19-NOR-1,25-DIHYDROXYVITAMIN D3;
    2AM20R
    39567
    VD3    		 10 C27 H44 O InChI=1S/C27H44O/c1-19(2)
    8-6-9-21(4)25-15-16-26-22
    (10-7-17-27(25,26)5)12-13
    -23-18-24(28)14-11-20(23)
    3/h12-13,19,21,24-26,28H,
    3,6-11,14-18H2,1-2,4-5H3/
    t21-,24+,25-,26+,27-/m1/s
    1;
    QYSXJUFSXHHAJI-RWDMXNMGSA-N    		 CC(C)CCC[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=
    CC=C3C[CH](O)CCC3=C; CC(C)CCC[C@@H](C)[C
    @H]1CC[C@H]2C(/CCC[C@]12C)=C\C=C3/C[C@@H
    ](O)CCC3=C; CC(C)CCC[C@@H](C)[C@H]1CC[C@
    @H]2[C@@]1(CCCC2=CC=C3C[C@H](CCC3=C)O)C;
    OC3CC(=C/C=C1\CCCC2(C)C(C(C)CCCC(C)C)CC
    C12)\C(=C)CC3; CC(C)CCCC(C)C1CCC2C1(CCCC
    2=CC=C3CC(CCC3=C)O)C    		 (1S,3Z)-3-[(2E)-2-[(1R,3AR,7AS)-7A-METHYL-1-[(2R)-6-METHYLHEPTAN-2-YL]-2,3,3A,5,6,7-HEXAHYDRO-1H-INDEN-4-YLIDENE]ETHYLI DENE]-4-METHYLIDENE-CYCLOHEXAN-1-OL;
    VITAMIN D3
    39568
    VD4
    ZINC000016052266    		 1 C27 H42 O3 InChI=1S/C27H42O3/c1-18(8
    -6-14-26(3,4)30)22-12-13-
    23-21(9-7-15-27(22,23)5)1
    1-10-20-16-24(28)19(2)25(
    29)17-20/h10-11,23-25,28-
    30H,2,6-9,12-17H2,1,3-5H3
    /b21-11+,22-18-/t23-,24+,
    25+,27+/m0/s1;
    PCPYFQNISYYIPU-DUKKOGHCSA-N    		 CC(=C1CCC2C1(CCCC2=CC=C3CC(C(=C)C(C3)O)O
    )C)CCCC(C)(C)O; CC(/CCCC(C)(C)O)=C/1CC[C
    @H]2C(/CCC[C@]/12C)=C/C=C3\C[C@@H](O)C(=
    C)[C@H](O)C3; CC(CCCC(C)(C)O)=C1CC[CH]2C
    (CCC[C]12C)=CC=C3C[CH](O)C(=C)[CH](O)C3;
    C/C(=C/1\CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3
    C[C@H](C(=C)[C@@H](C3)O)O)C)/CCCC(C)(C)O
    ; OC3\C(=C)C(O)CC(=C\C=C1/CCCC2(C(=C(\C)
    CCCC(O)(C)C)\CCC12)C)\C3    		 (1R,3R,7E,17Z)-17-(5-hydroxy-1,5-dimethylhexylidene)-2-methylene-9,10-secoestra-5,7-diene-1,3-diol
    39569
    VD5
    ZINC000016052267    		 1 C27 H42 O3 InChI=1S/C27H42O3/c1-18(8
    -6-14-26(3,4)30)22-12-13-
    23-21(9-7-15-27(22,23)5)1
    1-10-20-16-24(28)19(2)25(
    29)17-20/h10-11,23-25,28-
    30H,2,6-9,12-17H2,1,3-5H3
    /b21-11+,22-18+/t23-,24+,
    25+,27+/m0/s1;
    PCPYFQNISYYIPU-QEWVMUDDSA-N    		 CC(=C1CCC2C1(CCCC2=CC=C3CC(C(=C)C(C3)O)O
    )C)CCCC(C)(C)O; OC3\C(=C)C(O)CC(=C\C=C1/
    CCCC2(C(=C(/C)CCCC(O)(C)C)\CCC12)C)\C3;
    C\C(CCCC(C)(C)O)=C/1CC[C@H]2C(\CCC[C@]/1
    2C)=C\C=C/3C[C@@H](O)C(=C)[C@H](O)C/3; C
    /C(=C\1/CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[
    C@H](C(=C)[C@@H](C3)O)O)C)/CCCC(C)(C)O;
    CC(CCCC(C)(C)O)=C1CC[CH]2C(CCC[C]12C)=CC
    =C3C[CH](O)C(=C)[CH](O)C3    		 (1R,3R,7E,17E)-17-(5-hydroxy-1,5-dimethylhexylidene)-2-methylene-9,10-secoestra-5,7-diene-1,3-diol
    39570
    VD6
    ZINC000000041053    		 1 C13 H17 N O2 InChI=1S/C13H17NO2/c15-13
    (16)12-8-4-5-9-14(12)10-1
    1-6-2-1-3-7-11/h1-3,6-7,1
    2H,4-5,8-10H2,(H,15,16)/t
    12-/m1/s1;
    FEUCBQVXYVZGCM-GFCCVEGCSA-N    		 OC(=O)[CH]1CCCCN1Cc2ccccc2; c1ccc(cc1)CN
    2CCCCC2C(=O)O; OC(=O)[C@H]1CCCCN1Cc2cccc
    c2; c1ccc(cc1)CN2CCCC[C@@H]2C(=O)O; O=C(
    O)C1CCCCN1Cc1ccccc1    		 (2R)-1-benzylpiperidine-2-carboxylic acid
    39571
    VD8
    ZINC000000284491    		 4 C14 H23 N O2 S InChI=1S/C14H23NO2S/c1-13
    (2,3)10-7-11(14(4,5)6)9-1
    2(8-10)18(15,16)17/h7-9H,
    1-6H3,(H2,15,16,17);
    JHNRXWPREULLAE-UHFFFAOYSA-N    		 CC(C)(C)c1cc(cc(c1)S(=O)(=O)N)C(C)(C)C;
    CC(C)(C)c1cc(cc(c1)[S](N)(=O)=O)C(C)(C)C    		 3,5-di~{tert}-butylbenzenesulfonamide
    39572
    VD9
    CHEMBL2333400
    ZINC000095590010    		 6 C9 H13 N O2 S2 InChI=1S/C9H13NO2S2/c1-2-
    7-13-8-3-5-9(6-4-8)14(10,
    11)12/h3-6H,2,7H2,1H3,(H2
    ,10,11,12);
    QFWWUTSCPNTDPO-UHFFFAOYSA-N    		 O=S(=O)(c1ccc(SCCC)cc1)N; CCCSc1ccc(cc1)
    S(=O)(=O)N; CCCSc1ccc(cc1)[S](N)(=O)=O    		 4-(propylsulfanyl)benzenesulfonamide
    39573
    VDA
    CHEMBL457052    		 1 C28 H46 O5 S InChI=1S/C28H46O5S/c1-5-2
    8(32,6-2)18-34-19(3)22-11
    -12-23-21(8-7-13-27(22,23
    )4)10-9-20-16-24(30)26(25
    (31)17-20)33-15-14-29/h9-
    11,19,23-26,29-32H,5-8,12
    -18H2,1-4H3/b20-9-,21-10+
    /t19-,23-,24+,25+,26+,27+
    /m0/s1;
    DUIYWCMQVXJTIP-YYDWSLPPSA-N    		 CCC(O)(CC)CS[CH](C)C1=CC[CH]2C(CCC[C]12C
    )=CC=C3C[CH](O)[CH](OCCO)[CH](O)C3; O(CC
    O)C3C(O)C/C(=C/C=C1\CCCC2(C(=CCC12)C(SCC
    (O)(CC)CC)C)C)CC3O; CCC(CC)(CS[C@@H](C)C
    1=CC[C@@H]2[C@@]1(CCCC2=CC=C3C[C@H](C([C
    @@H](C3)O)OCCO)O)C)O; CCC(O)(CC)CS[C@@H]
    (C)C1=CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@
    @H](O)[C@@H](OCCO)[C@H](O)C3; CCC(CC)(CS
    C(C)C1=CCC2C1(CCCC2=CC=C3CC(C(C(C3)O)OCC
    O)O)C)O    		 (1R,2R,3R,5Z)-17-{(1S)-1-[(2-ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-(2-hydroxyethoxy)-9,10-secoestra-5,7,16-triene-1,3-diol;
    (20S)-1alpha,25-dihydroxy-2beta-(2-hydroxyethoxy)-16-ene-22-thia-26,27-dimethyl-19,24-dinorvitamin D3
    39574
    VDB
    CHEMBL514116    		 1 C28 H46 O5 S InChI=1S/C28H46O5S/c1-5-2
    8(32,6-2)18-34-19(3)22-11
    -12-23-21(8-7-13-27(22,23
    )4)10-9-20-16-24(30)26(25
    (31)17-20)33-15-14-29/h9-
    11,19,23-26,29-32H,5-8,12
    -18H2,1-4H3/b20-9-,21-10+
    /t19-,23+,24-,25-,26-,27-
    /m1/s1;
    DUIYWCMQVXJTIP-XXAWZNHHSA-N    		 CCC(O)(CC)CS[CH](C)C1=CC[CH]2C(CCC[C]12C
    )=CC=C3C[CH](O)[CH](OCCO)[CH](O)C3; O(CC
    O)C3C(O)C/C(=C/C=C1\CCCC2(C(=CCC12)C(SCC
    (O)(CC)CC)C)C)CC3O; CCC(CC)(CSC(C)C1=CCC
    2C1(CCCC2=CC=C3CC(C(C(C3)O)OCCO)O)C)O; C
    CC(CC)(CS[C@H](C)C1=CC[C@@H]\2[C@@]1(CCC
    /C2=C\C=C3C[C@H](C([C@@H](C3)O)OCCO)O)C)
    O; CCC(O)(CC)CS[C@H](C)C1=CC[C@H]2\C(CCC
    [C@]12C)=C\C=C3/C[C@@H](O)[C@H](OCCO)[C@
    H](O)C3    		 (1R,2S,3R,5Z,7E)-17-{(1R)-1-[(2-ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-(2-hydroxyethoxy)-9,10-secoestra-5,7,16-triene-1,3-diol;
    (20R)-1alpha,25-dihydroxy-2beta-(2-hydroxyethoxy)-16-ene-22-thia-26,27-dimethyl-19,24-dinorvitamin D3
    39575
    VDC    		 4 C24 H26 F N5 O4 InChI=1S/C24H26FN5O4/c1-1
    3(2)34-21-15(20(31)26-17-
    5-4-6-29(22(17)32)18-8-16
    (18)25)7-14-9-30(28-19(14
    )27-21)24-10-23(3,11-24)3
    3-12-24/h4-7,9,13,16,18H,
    8,10-12H2,1-3H3,(H,26,31)
    /t16-,18+,23-,24-/m0/s1;
    YRZABOXBJPGNGN-PXAYELCQSA-N    		 CC(C)Oc1c(cc2cn(nc2n1)C34CC(C3)(OC4)C)C(
    =O)NC5=CC=CN(C5=O)C6CC6F; CC(C)Oc1nc2nn(
    cc2cc1C(=O)NC3=CC=CN([CH]4C[CH]4F)C3=O)C
    56COC(C)(C5)C6; CC(C)Oc1c(cc2cn(nc2n1)C3
    4CC(C3)(OC4)C)C(=O)NC5=CC=CN(C5=O)[C@@H]
    6C[C@@H]6F; CC(C)Oc1nc2nn(cc2cc1C(=O)NC3
    =CC=CN([C@@H]4C[C@@H]4F)C3=O)C56COC(C)(C
    5)C6; FC1CC1N1C=CC=C(NC(=O)c2cc3cn(nc3nc
    2OC(C)C)C23CC(C)(C2)OC3)C1=O    		 N-{1-[(1R,2R)-2-fluorocyclopropyl]-2-oxo-1,2-dihydropyridin-3-yl}-2-[(1R,4r)-1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl]-6-[(propan-2-yl)oxy]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide
    39576
    VDD
    ZINC000005739057    		 1 C8 H9 N O2 S InChI=1S/C8H9NO2S/c1-6(8(
    10)11)12-7-4-2-3-5-9-7/h2
    -6H,1H3,(H,10,11)/t6-/m0/
    s1;
    FAAIBCMHMKYUAH-LURJTMIESA-N    		 C[C@H](Sc1ccccn1)C(O)=O; C[C@@H](C(=O)O)
    Sc1ccccn1; C[CH](Sc1ccccn1)C(O)=O; CC(Sc
    1ccccn1)C(=O)O; CC(C(=O)O)Sc1ccccn1    		 (2S)-2-[(pyridin-2-yl)sulfanyl]propanoic acid
    39577
    VDE    		 0 C11 H20 N6 O3 InChI=1S/C11H20N6O3/c12-8
    (11(19)20)3-1-2-4-17-6-7(
    15-16-17)5-9(13)10(14)18/
    h6,8-9H,1-5,12-13H2,(H2,1
    4,18)(H,19,20)/t8-,9-/m0/
    s1;
    OXPRPPLOGXKLGL-IUCAKERBSA-N    		 N[CH](CCCCn1cc(C[CH](N)C(N)=O)nn1)C(O)=O
    ; N[C@@H](CCCCn1cc(C[C@H](N)C(N)=O)nn1)C
    (O)=O; c1c(nnn1CCCC[C@@H](C(=O)O)N)C[C@@
    H](C(=O)N)N; c1c(nnn1CCCCC(C(=O)O)N)CC(C
    (=O)N)N    		 (2S)-2-azanyl-6-[4-[(2S)-2,3-bis(azanyl)-3-oxidanylidene-propyl]-1,2,3-triazol-1-yl]hexanoic acid
    39578
    VDF    		 3 C5 H11 O8 P InChI=1S/C5H11O8P/c6-2-1-
    12-5(8)4(3(2)7)13-14(9,10
    )11/h2-8H,1H2,(H2,9,10,11
    )/t2-,3-,4+,5-/m0/s1;
    QIAIUTJEZJIPSH-KLVWXMOXSA-N    		 O[C@H]1CO[C@H](O)[C@H](O[P](O)(O)=O)[C@H
    ]1O; C1C(C(C(C(O1)O)OP(=O)(O)O)O)O; C1[C
    @@H]([C@@H]([C@H]([C@H](O1)O)OP(=O)(O)O)
    O)O; O[CH]1CO[CH](O)[CH](O[P](O)(O)=O)[C
    H]1O    		 2-O-phosphono-beta-L-arabinopyranose;
    2-O-phosphono-beta-L-arabinose;
    2-O-phosphono-L-arabinose;
    2-O-phosphono-arabinose;
    [(2S,3R,4S,5S)-2,4,5-tris(oxidanyl)oxan-3-yl] dihydrogen phosphate
    39579
    VDG
    CHEMBL2228796
    ZINC000008551990    		 2 C17 H25 N5 O13 InChI=1S/C17H25N5O13/c18-
    6(8(25)5(24)3-34-16(19)32
    )13(29)20-7(15(30)31)11-9
    (26)10(27)14(35-11)22-1-4
    (2-23)12(28)21-17(22)33/h
    1,5-11,14,23-27H,2-3,18H2
    ,(H2,19,32)(H,20,29)(H,30
    ,31)(H,21,28,33)/t5-,6-,7
    -,8+,9-,10+,11+,14+/m0/s1;
    YFZNSPMAOIVQRP-YVKGXWRCSA-N    		 C1=C(C(=O)NC(=O)N1C2C(C(C(O2)C(C(=O)O)NC
    (=O)C(C(C(COC(=O)N)O)O)N)O)O)CO; N[C@@H]
    ([C@H](O)[C@@H](O)COC(N)=O)C(=O)N[C@@H](
    [C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=C(CO)C
    (=O)NC2=O)C(O)=O; N[CH]([CH](O)[CH](O)CO
    C(N)=O)C(=O)N[CH]([CH]1O[CH]([CH](O)[CH]
    1O)N2C=C(CO)C(=O)NC2=O)C(O)=O; C1=C(C(=O
    )NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)[C
    @@H](C(=O)O)NC(=O)[C@H]([C@@H]([C@H](COC
    (=O)N)O)O)N)O)O)CO    		 (2S)-2-[[(2S,3S,4S)-5-aminocarbonyloxy-2-azanyl-3,4-bis(oxidanyl)pentanoyl]amino]-2-[(2R,3S,4R,5R)-5-[5-(hydroxymethyl)-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]ethanoic acid
    39580
    VDH    		 1 C20 H22 N6 O3 InChI=1S/C20H22N6O3/c1-3-
    25-11-13-8-14(4-5-16(13)2
    1-7-6-19(25)28)23-20(29)1
    5-10-22-17-9-18(27)24-26(
    17)12(15)2/h4-5,8-10,21H,
    3,6-7,11H2,1-2H3,(H,23,29
    )(H,24,27);
    OCCBDBRLOQJNFE-UHFFFAOYSA-N    		 CCN1Cc2cc(NC(=O)C3=C(C)N4NC(=O)C=C4N=C3)
    ccc2NCCC1=O; CCN1Cc2cc(ccc2NCCC1=O)NC(=O
    )C3=C(N4C(=CC(=O)N4)N=C3)C    		 N-(5-ethyl-4-oxidanylidene-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)-7-methyl-2-oxidanylidene-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide;
    N-(5-ethyl-4-oxo-1,2,3,4,5,6-hexahydro-1,5-benzodiazocin-8-yl)-7methyl-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
    39581
    VDI
    CHEMBL1343297
    ZINC000000394844    		 1 C11 H11 Cl O2 InChI=1S/C11H11ClO2/c12-9
    -4-2-8(3-5-9)11(10(13)14)
    6-1-7-11/h2-5H,1,6-7H2,(H
    ,13,14);
    XYSRHOKREWGGFE-UHFFFAOYSA-N    		 OC(=O)C1(CCC1)c1ccc(Cl)cc1; OC(=O)C1(CCC
    1)c2ccc(Cl)cc2; c1cc(ccc1C2(CCC2)C(=O)O)
    Cl    		 1-(4-chlorophenyl)cyclobutane-1-carboxylic acid
    39582
    VDJ    		 2 C21 H35 F2 N3 O8 S InChI=1S/C21H35F2N3O8S/c1
    -12(2)9-15(26-20(30)34-11
    -13-3-6-21(22,23)7-4-13)1
    8(28)25-16(19(29)35(31,32
    )33)10-14-5-8-24-17(14)27
    /h12-16,19,29H,3-11H2,1-2
    H3,(H,24,27)(H,25,28)(H,2
    6,30)(H,31,32,33)/t14-,15
    -,16-,19+/m0/s1;
    BHZBRFONZANPNK-IUVQAAGXSA-N    		 CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)
    O)NC(=O)OCC2CCC(CC2)(F)F; CC(C)C[C@@H](C
    (=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)S(=O
    )(=O)O)NC(=O)OCC2CCC(CC2)(F)F; C(C(NC(CC
    1C(=O)NCC1)C(S(O)(=O)=O)O)=O)(CC(C)C)NC(
    =O)OCC2CCC(CC2)(F)F; CC(C)C[C@H](NC(=O)O
    CC1CCC(F)(F)CC1)C(=O)N[C@@H](C[C@@H]2CCN
    C2=O)[C@H](O)[S](O)(=O)=O; CC(C)C[CH](NC
    (=O)OCC1CCC(F)(F)CC1)C(=O)N[CH](C[CH]2CC
    NC2=O)[CH](O)[S](O)(=O)=O    		 [4,4-bis(fluoranyl)cyclohexyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
    39583
    VDK    		 0 C7 H14 N O2 InChI=1S/C7H13NO2/c8-6-3-
    1-2-5(4-6)7(9)10/h5-6H,1-
    4,8H2,(H,9,10)/p+1/t5-,6-
    /m0/s1;
    CKTUXQBZPWBFDX-WDSKDSINSA-O    		 C1CC(CC(C1)[NH3+])C(=O)O; C1C[C@@H](C[C@
    H](C1)[NH3+])C(=O)O; [NH3+][CH]1CCC[CH](
    C1)C(O)=O; [NH3+][C@H]1CCC[C@@H](C1)C(O)
    =O    		 [(1S,3S)-3-carboxycyclohexyl]azanium
    39584
    VDL
    DB04802
    ZINC000095483612    		 0 C4 H10 N2 O2 InChI=1S/C4H10N2O2/c1-2(5
    )3(6)4(7)8/h2-3H,5-6H2,1H
    3,(H,7,8)/t2-,3-/m1/s1;
    SXGMVGOVILIERA-PWNYCUMCSA-N    		 C[C@@H](N)[C@@H](N)C(O)=O; CC(C(C(=O)O)N
    )N; C[CH](N)[CH](N)C(O)=O; C[C@H]([C@H](
    C(=O)O)N)N; O=C(O)C(N)C(N)C    		 (2R,3R)-2,3-DIAMINOBUTANOIC ACID;
    D-ERITHRO-2,3-DIAMINO-BUTYRIC ACID
    39585
    VDM
    CHEMBL1236649
    ZINC000016052241    		 10 C14 H25 N O8 InChI=1S/C14H25NO8/c16-3-
    5-1-7(11(20)13(22)9(5)18)
    15-8-2-6(4-17)10(19)14(23
    )12(8)21/h1,6-23H,2-4H2/t
    6-,7+,8+,9-,10-,11+,12+,1
    3+,14+/m1/s1;
    YCJYNBLLJHFIIW-MBABXGOBSA-N    		 OC[CH]1C[CH](N[CH]2C=C(CO)[CH](O)[CH](O)
    [CH]2O)[CH](O)[CH](O)[CH]1O; OC2C(NC1C=C
    (CO)C(O)C(O)C1O)CC(C(O)C2O)CO; C1C(C(C(C
    (C1NC2C=C(C(C(C2O)O)O)CO)O)O)O)CO; C1[C@
    @H]([C@H]([C@@H]([C@H]([C@H]1N[C@H]2C=C(
    [C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)CO; OC
    [C@H]1C[C@H](N[C@H]2C=C(CO)[C@@H](O)[C@H
    ](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O    		 (1S,2S,3R,6S)-4-(HYDROXYMETHYL)-6-{[(1S,2S,3S,4R,5R)-2,3,4-TRIHYDROXY-5-(HYDROXYMETHYL)CYCLOHEXYL]AMINO}CYCLOHEX-4-ENE-1,2,3-TRIOL;
    VALIDOXYLAMINE
    39586
    VDN
    CHEMBL1520
    DB00862
    ZINC000018324776    		 8 C23 H32 N6 O4 S InChI=1S/C23H32N6O4S/c1-5
    -8-20-24-16(4)21-23(30)25
    -22(26-29(20)21)18-15-17(
    9-10-19(18)33-7-3)34(31,3
    2)28-13-11-27(6-2)12-14-2
    8/h9-10,15H,5-8,11-14H2,1
    -4H3,(H,25,26,30);
    SECKRCOLJRRGGV-UHFFFAOYSA-N    		 CCCc1nc(c2n1NC(=NC2=O)c3cc(ccc3OCC)S(=O)
    (=O)N4CCN(CC4)CC)C; CCCc1nc(C)c2n1NC(=NC
    2=O)c3cc(ccc3OCC)[S](=O)(=O)N4CCN(CC)CC4
    ; O=C2N=C(Nn1c(nc(c12)C)CCC)c3cc(ccc3OCC
    )S(=O)(=O)N4CCN(CC)CC4    		 2-{2-ETHOXY-5-[(4-ETHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}-5-METHYL-7-PROPYLIMIDAZO[5,1-F][1,2,4]TRIAZIN-4(1H)-ONE;
    VARDENAFIL, LEVITRA
    39587
    VDO
    ZINC000058655549    		 6 C14 H26 N O11 P InChI=1S/C14H26NO11P/c16-
    3-5-1-7(11(19)13(21)9(5)1
    7)15-8-2-6(4-26-27(23,24)
    25)10(18)14(22)12(8)20/h1
    ,6-22H,2-4H2,(H2,23,24,25
    )/t6-,7+,8+,9-,10-,11+,12
    +,13+,14+/m1/s1;
    ZKSTYMJGEHZSFH-MBABXGOBSA-N    		 OCC1=C[CH](N[CH]2C[CH](CO[P](O)(O)=O)[CH
    ](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O;
    C1[C@@H]([C@H]([C@@H]([C@H]([C@H]1N[C@H]
    2C=C([C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)C
    OP(=O)(O)O; C1C(C(C(C(C1NC2C=C(C(C(C2O)O
    )O)CO)O)O)O)COP(=O)(O)O; OCC1=C[C@H](N[C
    @H]2C[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](
    O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O; O=P
    (O)(O)OCC2C(O)C(O)C(O)C(NC1C=C(CO)C(O)C(
    O)C1O)C2    		 [(1R,2R,3S,4S,5S)-2,3,4-TRIHYDROXY-5-{[(1S,4R,5S,6S)-4,5,6-TRIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}CYCLOHEXYL]METHYL DIHYDROGEN PHOSPHATE
    39588
    VDP
    ZINC000028572172    		 3 C37 H53 N O4 InChI=1S/C37H53NO4/c1-25(
    21-30-24-37(4,42)35(41)38
    (30)20-9-8-13-27-11-6-5-7
    -12-27)32-17-18-33-28(14-
    10-19-36(32,33)3)15-16-29
    -22-31(39)23-34(40)26(29)
    2/h5-7,11-12,15-16,25,30-
    34,39-40,42H,2,8-10,13-14
    ,17-24H2,1,3-4H3/b28-15+,
    29-16-/t25-,30+,31-,32-,3
    3+,34+,36-,37-/m1/s1;
    IVUJLUOFPHOBPG-HEMHZJQPSA-N    		 O=C2N(CCCCc1ccccc1)C(CC2(O)C)CC(C)C5CCC4
    C(=C\C=C3/C(=C)C(O)CC(O)C3)\CCCC45C; CC(
    CC1CC(C(=O)N1CCCCc2ccccc2)(C)O)C3CCC4C3(
    CCCC4=CC=C5CC(CC(C5=C)O)O)C; C[C@H](C[C@
    H]1C[C@@](C(=O)N1CCCCc2ccccc2)(C)O)[C@H]
    3CC[C@@H]\4[C@@]3(CCC/C4=C\C=C/5\C[C@H](
    C[C@@H](C5=C)O)O)C; C[CH](C[CH]1C[C](C)(
    O)C(=O)N1CCCCc2ccccc2)[CH]3CC[CH]4C(CCC[
    C]34C)=CC=C5C[CH](O)C[CH](O)C5=C; C[C@H]
    (C[C@H]1C[C@@](C)(O)C(=O)N1CCCCc2ccccc2)
    [C@H]3CC[C@H]4\C(CCC[C@]34C)=C\C=C5\C[C@
    @H](O)C[C@H](O)C5=C
    39589
    VDQ
    ZINC000000080614    		 0 C10 H14 N2 O InChI=1S/C10H14N2O/c11-9-
    1-3-10(4-2-9)12-5-7-13-8-
    6-12/h1-4H,5-8,11H2;
    PHNDZBFLOPIMSM-UHFFFAOYSA-N    		 Nc1ccc(cc1)N2CCOCC2; c1cc(ccc1N)N2CCOCC2 4-morpholin-4-ylaniline;
    4-Morpholinoaniline;
    75655
    39590
    VDS    		 1 C6 H12 O6 InChI=1S/C6H12O6/c7-1-2(8
    )5-3(9)4(10)6(11)12-5/h2-
    11H,1H2/t2-,3+,4-,5-,6-/m
    1/s1;
    AVVWPBAENSWJCB-AIECOIEWSA-N    		 C(C(C1C(C(C(O1)O)O)O)O)O; OC[CH](O)[CH]1
    O[CH](O)[CH](O)[CH]1O; C1(O)C(C(CO)O)OC(
    C1O)O; C([C@H]([C@@H]1[C@H]([C@H]([C@@H]
    (O1)O)O)O)O)O; OC[C@@H](O)[C@H]1O[C@@H](
    O)[C@H](O)[C@@H]1O    		 beta-D-allofuranose
    39591
    VDT    		 2 C16 H16 N4 O InChI=1S/C16H16N4O/c1-21-
    13-5-3-2-4-11(13)14-12(9-
    8-10-6-7-10)15(17)20-16(1
    8)19-14/h2-5,10H,6-7H2,1H
    3,(H4,17,18,19,20);
    ZJTKSYLILOEUOG-UHFFFAOYSA-N    		 COc1ccccc1c2nc(N)nc(N)c2C#CC3CC3; COc1cc
    ccc1c2c(c(nc(n2)N)N)C#CC3CC3    		 5-(2-cyclopropylethynyl)-6-(2-methoxyphenyl)pyrimidine-2,4-diamine
    39592
    VDV    		 1 C6 H12 O6 InChI=1S/C6H12O6/c7-1-2(8
    )5-3(9)4(10)6(11)12-5/h2-
    11H,1H2/t2-,3+,4-,5-,6+/m
    1/s1;
    AVVWPBAENSWJCB-RXRWUWDJSA-N    		 C(C(C1C(C(C(O1)O)O)O)O)O; OC[CH](O)[CH]1
    O[CH](O)[CH](O)[CH]1O; C1(O)C(C(CO)O)OC(
    C1O)O; OC[C@@H](O)[C@H]1O[C@H](O)[C@H](O
    )[C@@H]1O; C([C@H]([C@@H]1[C@H]([C@H]([C
    @H](O1)O)O)O)O)O    		 alpha-D-allofuranose
    39593
    VDW    		 2 C10 H18 N3 O6 S InChI=1S/C10H17N3O6S/c11-
    5(10(18)19)1-2-7(14)13-6(
    4-20)9(17)12-3-8(15)16/h5
    -6,20H,1-4,11H2,(H,12,17)
    (H,13,14)(H,15,16)(H,18,1
    9)/p+1/t5-,6-/m0/s1;
    RWSXRVCMGQZWBV-WDSKDSINSA-O    		 [NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(
    O)=O)C(O)=O; C(CC(=O)N[C@@H](CS)C(=O)NCC
    (=O)O)[C@@H](C(=O)O)[NH3+]; [NH3+][CH](C
    CC(=O)N[CH](CS)C(=O)NCC(O)=O)C(O)=O; C(C
    C(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)[NH3+]    		 [(2~{S})-5-[[(2~{R})-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-1-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]azanium
    39594
    VDX
    CHEMBL846
    DB00136
    ZINC000100015048    		 19 C27 H44 O3 InChI=1S/C27H44O3/c1-18(8
    -6-14-26(3,4)30)23-12-13-
    24-20(9-7-15-27(23,24)5)1
    0-11-21-16-22(28)17-25(29
    )19(21)2/h10-11,18,22-25,
    28-30H,2,6-9,12-17H2,1,3-
    5H3/b20-10+,21-11-/t18-,2
    2-,23-,24+,25+,27-/m1/s1;
    GMRQFYUYWCNGIN-NKMMMXOESA-N    		 C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C(/CCC[
    C@]12C)=C/C=C3/C[C@@H](O)C[C@H](O)C3=C;
    CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC
    (C3=C)O)O)C; C[CH](CCCC(C)(C)O)[CH]1CC[C
    H]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=
    C; C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C
    @@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)
    O)O)C; OC3C(=C)/C(=C\C=C1/CCCC2(C)C(C(C)
    CCCC(O)(C)C)CCC12)CC(O)C3    		 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANE-1,3-DIOL;
    1,25 DIHYDROXY VITAMIN D3
    39595
    VDY
    CHEMBL1040
    DB00146
    ZINC000004474414    		 19 C27 H44 O2 InChI=1S/C27H44O2/c1-19-1
    0-13-23(28)18-22(19)12-11
    -21-9-7-17-27(5)24(14-15-
    25(21)27)20(2)8-6-16-26(3
    ,4)29/h11-12,20,23-25,28-
    29H,1,6-10,13-18H2,2-5H3/
    b21-11+,22-12-/t20-,23+,2
    4-,25+,27-/m1/s1;
    JWUBBDSIWDLEOM-DTOXIADCSA-N    		 C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]
    1(CCC/C2=C\C=C3C[C@H](CCC3=C)O)C; C[CH](
    CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=
    C3C[CH](O)CCC3=C; C[C@H](CCCC(C)(C)O)[C@
    H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H]
    (O)CCC3=C; OC3CC(=C/C=C1\CCCC2(C)C(C(C)C
    CCC(O)(C)C)CCC12)/C(=C)CC3; CC(CCCC(C)(C
    )O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C    		 3-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANOL;
    25-HYDROXYVITAMIN D3
    39596
    VDZ
    CHEMBL605525
    ZINC000004394162    		 1 C27 H44 O3 InChI=1S/C27H44O3/c1-18(8
    -6-14-26(3,4)30)22-12-13-
    23-21(9-7-15-27(22,23)5)1
    1-10-20-16-24(28)19(2)25(
    29)17-20/h10-11,18,22-25,
    28-30H,2,6-9,12-17H2,1,3-
    5H3/b21-11+/t18-,22+,23-,
    24+,25+,27+/m0/s1;
    UHMPCVGLSKFXHR-NAQZCRMNSA-N    		 CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(C(
    =C)C(C3)O)O)C; OC3/C(=C)C(O)CC(=C\C=C1/C
    CCC2(C1CCC2C(C)CCCC(O)(C)C)C)\C3; C[CH](
    CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=
    C3C[CH](O)C(=C)[CH](O)C3; C[C@@H](CCCC(C
    )(C)O)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C
    3C[C@@H](O)C(=C)[C@H](O)C3; C[C@@H](CCCC
    (C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\
    C=C3C[C@H](C(=C)[C@@H](C3)O)O)C    		 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-2-METHYLENE-CYCLOHEXANE-1,3-DIO L;
    2-METHYLENE-19-NOR-(20S)-1ALPHA,25-DIHYDROXY-VITAMIN D3;
    2MD
    39597
    VE0
    ZINC000019515571    		 1 C11 H16 N4 O InChI=1S/C11H16N4O/c12-10
    (14-16)9-5-4-6-13-11(9)15
    -7-2-1-3-8-15/h4-6,16H,1-
    3,7-8H2,(H2,12,14);
    JZHHKLUPBPYXRR-UHFFFAOYSA-N    		 [H]/N=C(/c1cccnc1N2CCCCC2)\NO; ONC(=N)c1
    cccnc1N2CCCCC2; N=C(NO)c1cccnc1N1CCCCC1;
    c1cc(c(nc1)N2CCCCC2)C(=N)NO    		 N-hydroxy-2-(piperidin-1-yl)pyridine-3-carboximidamide
    39598
    VE1
    CHEMBL4874288    		 1 C15 H13 Cl F N5 InChI=1S/C15H13ClFN5/c1-2
    2-8-10(5-9-3-2-4-11(17)6-
    9)14(21-22)12-7-13(16)20-
    15(18)19-12/h2-4,6-8H,5H2
    ,1H3,(H2,18,19,20);
    NVFOMYRKSZVYGO-UHFFFAOYSA-N    		 Cn1cc(Cc2cccc(F)c2)c(n1)c3cc(Cl)nc(N)n3;
    Cn1cc(c(n1)c2cc(nc(n2)N)Cl)Cc3cccc(c3)F    		 4-chloranyl-6-[4-[(3-fluorophenyl)methyl]-1-methyl-pyrazol-3-yl]pyrimidin-2-amine
    39599
    VE3
    ZINC000058306281    		 0 C9 H15 N3 O S InChI=1S/C9H15N3OS/c1-4-7
    -8(14-11-10-7)9(13)12(5-2
    )6-3/h4-6H2,1-3H3;
    ACXPFDFOYMLQNM-UHFFFAOYSA-N    		 CCN(CC)C(=O)c1snnc1CC; CCc1c(snn1)C(=O)N
    (CC)CC; O=C(c1snnc1CC)N(CC)CC    		 N,N,4-triethyl-1,2,3-thiadiazole-5-carboxamide
    39600
    VE4    		 1 C19 H20 N3 O9 P InChI=1S/C19H20N3O9P/c1-1
    0-16(23)12(11(7-20-10)9-3
    1-32(28,29)30)8-21-15(17(
    24)25)6-19(27)13-4-2-3-5-
    14(13)22-18(19)26/h2-5,7-
    8,21,23,27H,6,9H2,1H3,(H,
    22,26)(H,24,25)(H2,28,29,
    30)/b21-8+/t19-/m1/s1;
    KVWUPOTUZSGNFK-JWWNMXMMSA-N    		 Cc1[nH+]cc(CO[P](O)(O)=O)c(C=[NH+][C-](C
    [C]2(O)C(=O)Nc3ccccc23)C(O)=O)c1[O-]; C(
    c1c[nH+]c(c(c1[C@H]=[NH+][C-](CC3(O)c2cc
    ccc2NC3=O)C(O)=O)[O-])C)OP(O)(=O)O; Cc1c
    (c(c(c[nH+]1)COP(=O)(O)O)C=[NH+][C-](CC2
    (c3ccccc3NC2=O)O)C(=O)O)[O-]; Cc1[nH+]cc
    (CO[P](O)(O)=O)c(C=[NH+][C-](C[C@]2(O)C(
    =O)Nc3ccccc23)C(O)=O)c1[O-]; Cc1c(c(c(c[
    nH+]1)COP(=O)(O)O)/C=[NH+]/[C-](C[C@]2(c
    3ccccc3NC2=O)O)C(=O)O)[O-]    		 4-[(E)-({1-carboxy-2-[(3R)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]ethan-1-id-1-yl}iminio)methyl]-2-methyl-5-[(phosphonooxy)methyl]pyridin-1-ium-3-olate
    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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