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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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    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    46201
    WQF    		 7 C12 H17 N2 O7 P InChI=1S/C12H17N2O7P/c1-3
    -10(12(16)17)14-5-9-8(6-2
    1-22(18,19)20)4-13-7(2)11
    (9)15/h3-4,10,14-15H,1,5-
    6H2,2H3,(H,16,17)(H2,18,1
    9,20)/t10-/m0/s1;
    HVUNMKYNYWDWQK-JTQLQIEISA-N    		 Cc1ncc(CO[P](O)(O)=O)c(CN[CH](C=C)C(O)=O
    )c1O; Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](C=
    C)C(O)=O)c1O; Cc1c(c(c(cn1)COP(=O)(O)O)C
    NC(C=C)C(=O)O)O; Cc1c(c(c(cn1)COP(=O)(O)
    O)CN[C@@H](C=C)C(=O)O)O; Oc1c(CNC(C=C)C(
    =O)O)c(cnc1C)COP(=O)(O)O    		 (2S)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]but-3-enoic acid
    46202
    WQG
    CHEMBL266540
    ZINC000017970819    		 3 C8 H6 N2 O InChI=1S/C8H6N2O/c11-8-6-
    3-1-2-4-7(6)9-5-10-8/h1-5
    H,(H,9,10,11);
    QMNUDYFKZYBWQX-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)NC=N2; N2C=Nc1c(cccc1)C2
    =O; O=C1NC=Nc2ccccc12    		 quinazolin-4(3H)-one
    46203
    WQH    		 1 C15 H14 N4 O InChI=1S/C15H14N4O/c1-11-
    7-8-12(10-15-16-18-19-17-
    15)9-14(11)20-13-5-3-2-4-
    6-13/h2-9H,10H2,1H3,(H,16
    ,17,18,19);
    VNKDKYCIFGXJHT-UHFFFAOYSA-N    		 Cc1ccc(cc1Oc1ccccc1)Cc1nnn[NH]1; Cc1ccc(
    Cc2[nH]nnn2)cc1Oc3ccccc3; Cc1ccc(cc1Oc2c
    cccc2)Cc3[nH]nnn3    		 5-[(4-methyl-3-phenoxyphenyl)methyl]-1H-tetrazole
    46204
    WQI    		 8 C14 H18 Cl I N2 O3 S InChI=1S/C14H18ClIN2O3S/c
    15-9-14(19)17-10-11-5-7-1
    8(8-6-11)22(20,21)13-3-1-
    12(16)2-4-13/h1-4,11H,5-1
    0H2,(H,17,19);
    ZYFCDGWTEBSCPD-UHFFFAOYSA-N    		 ClCC(=O)NCC1CCN(CC1)[S](=O)(=O)c2ccc(I)c
    c2; c1cc(ccc1S(=O)(=O)N2CCC(CC2)CNC(=O)C
    Cl)I    		 2-chloranyl-~{N}-[[1-(4-iodophenyl)sulfonylpiperidin-4-yl]methyl]ethanamide
    46205
    WQJ
    ZINC000034478730    		 3 C8 H10 N2 O InChI=1S/C8H10N2O/c9-7-3-
    6-5-11-2-1-8(6)10-4-7/h3-
    4H,1-2,5,9H2;
    MDASSZXVCIBITR-UHFFFAOYSA-N    		 Nc1cnc2CCOCc2c1; Nc2cnc1CCOCc1c2; c1c(cn
    c2c1COCC2)N    		 7,8-dihydro-5H-pyrano[4,3-b]pyridin-3-amine
    46206
    WQK
    CHEMBL5434470    		 1 C22 H25 N5 O3 S InChI=1S/C22H25N5O3S/c1-1
    4-11-18(31(29,30)23-3)8-9
    -19(14)25-22-24-13-17-7-6
    -16(12-20(17)26-22)21(28)
    27-10-4-5-15(27)2/h6-9,11
    -13,15,23H,4-5,10H2,1-3H3
    ,(H,24,25,26)/t15-/m0/s1;
    PPNFYCHMLYDQET-HNNXBMFYSA-N    		 CN[S](=O)(=O)c1ccc(Nc2ncc3ccc(cc3n2)C(=O
    )N4CCC[C@@H]4C)c(C)c1; Cc1cc(ccc1Nc2ncc3
    ccc(cc3n2)C(=O)N4CCC[C@@H]4C)S(=O)(=O)NC
    ; CN[S](=O)(=O)c1ccc(Nc2ncc3ccc(cc3n2)C(
    =O)N4CCC[CH]4C)c(C)c1; CC1CCCN1C(=O)c1cc
    2nc(Nc3ccc(cc3C)S(=O)(=O)NC)ncc2cc1; Cc1
    cc(ccc1Nc2ncc3ccc(cc3n2)C(=O)N4CCCC4C)S(
    =O)(=O)NC    		 N,3-dimethyl-4-({7-[(2S)-2-methylpyrrolidine-1-carbonyl]quinazolin-2-yl}amino)benzene-1-sulfonamide
    46207
    WQL    		 1 C18 H22 N2 O4 InChI=1S/C18H22N2O4/c1-5-
    10-18(12(2)3)15(21)19-17(
    23)20(16(18)22)11-13-6-8-
    14(24-4)9-7-13/h5-9,12H,1
    ,10-11H2,2-4H3,(H,19,21,2
    3)/t18-/m0/s1;
    UHJJEIBRDLPXDT-SFHVURJKSA-N    		 CC(C)C1(C(=O)NC(=O)N(C1=O)Cc2ccc(cc2)OC)
    CC=C; CC(C)[C@]1(C(=O)NC(=O)N(C1=O)Cc2cc
    c(cc2)OC)CC=C; COc1ccc(CN2C(=O)NC(=O)[C]
    (CC=C)(C(C)C)C2=O)cc1; COc1ccc(CN2C(=O)N
    C(=O)[C@](CC=C)(C(C)C)C2=O)cc1; CC(C)C1(
    CC=C)C(=O)N(Cc2ccc(OC)cc2)C(=O)NC1=O    		 (5S)-1-[(4-methoxyphenyl)methyl]-5-(propan-2-yl)-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione
    46208
    WQM    		 1 C7 H8 N2 O2 InChI=1S/C7H8N2O2/c1-8-7(
    11)5-2-3-6(10)9-4-5/h2-5H
    ,1H3,(H,8,11)/t5-/m0/s1;
    VENCKILMSBWPLT-YFKPBYRVSA-N    		 CNC(=O)C1C=CC(=O)N=C1; CNC(=O)[C@H]1C=CC
    (=O)N=C1; N(C)C(=O)C1C=CC(N=C1)=O; CNC(=
    O)[CH]1C=CC(=O)N=C1    		 (3S)-N-methyl-6-oxo-3,6-dihydropyridine-3-carboxamide
    46209
    WQN    		 4 C14 H16 Br Cl N2 O4 S InChI=1S/C14H16BrClN2O4S/
    c15-11-1-3-12(4-2-11)23(2
    0,21)18-5-6-22-14(10-18)8
    -17(9-14)13(19)7-16/h1-4H
    ,5-10H2;
    JYJPDISSKQJQGN-UHFFFAOYSA-N    		 c1cc(ccc1S(=O)(=O)N2CCOC3(C2)CN(C3)C(=O)
    CCl)Br; ClCC(=O)N1CC2(C1)CN(CCO2)[S](=O)
    (=O)c3ccc(Br)cc3    		 1-[8-(4-bromophenyl)sulfonyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]-2-chloranyl-ethanone
    46210
    WQO    		 1 C17 H15 N O5 InChI=1S/C17H15NO5/c18-10
    -5-6-12(14(19)8-10)17(22)
    23-15-11-4-2-1-3-9(11)7-1
    3(15)16(20)21/h1-6,8,13,1
    5,19H,7,18H2,(H,20,21)/t1
    3-,15-/m0/s1;
    DWGIEIVAFVJIQU-ZFWWWQNUSA-N    		 c1ccc2c(c1)C[C@@H]([C@H]2OC(=O)c3ccc(cc3
    O)N)C(=O)O; Nc1ccc(c(O)c1)C(=O)O[C@@H]2[
    C@H](Cc3ccccc23)C(O)=O; Nc1ccc(c(O)c1)C(
    =O)OC1c2ccccc2CC1C(=O)O; Nc1ccc(c(O)c1)C
    (=O)O[CH]2[CH](Cc3ccccc23)C(O)=O; c1ccc2
    c(c1)CC(C2OC(=O)c3ccc(cc3O)N)C(=O)O    		 (1R,2S)-1-[(4-amino-2-hydroxybenzoyl)oxy]-2,3-dihydro-1H-indene-2-carboxylic acid
    46211
    WQP
    ZINC000058649955    		 1 C11 H22 N O12 P InChI=1S/C11H22NO12P/c1-4
    (14)12-8(10(18)9(17)6(16)
    3-13)5(15)2-7(11(19)20)24
    -25(21,22)23/h5-10,13,15-
    18H,2-3H2,1H3,(H,12,14)(H
    ,19,20)(H2,21,22,23)/t5-,
    6+,7+,8+,9+,10+/m0/s1;
    SQZISPQQTAMDAM-IHICSVBISA-N    		 CC(=O)NC(C(CC(C(=O)O)OP(=O)(O)O)O)C(C(C(
    CO)O)O)O; CC(=O)N[C@H]([C@H](C[C@H](C(=O
    )O)OP(=O)(O)O)O)[C@H]([C@@H]([C@@H](CO)O
    )O)O; O=P(O)(O)OC(C(=O)O)CC(O)C(NC(=O)C)
    C(O)C(O)C(O)CO; CC(=O)N[CH]([CH](O)C[CH]
    (O[P](O)(O)=O)C(O)=O)[CH](O)[CH](O)[CH](
    O)CO; CC(=O)N[C@H]([C@@H](O)C[C@@H](O[P]
    (O)(O)=O)C(O)=O)[C@@H](O)[C@H](O)[C@H](O
    )CO    		 5-(ACETYLAMINO)-3,5-DIDEOXY-2-O-PHOSPHONO-D-ERYTHRO-L-MANNO-NONONIC ACID
    46212
    WQQ
    CHEMBL3617963
    ZINC000114091998    		 1 C26 H24 Cl N3 O5 S InChI=1S/C26H24ClN3O5S/c1
    -15-24(17(3)35-29-15)22-1
    3-23(26(32)30(16(22)2)20-
    7-5-6-19(27)12-20)25(31)2
    8-14-18-8-10-21(11-9-18)3
    6(4,33)34/h5-13H,14H2,1-4
    H3,(H,28,31);
    QYWSDDYRNPGJNA-UHFFFAOYSA-N    		 Cc1c(c(on1)C)C2=C(N(C(=O)C(=C2)C(=O)NCc3
    ccc(cc3)S(=O)(=O)C)c4cccc(c4)Cl)C; Cc1on
    c(C)c1C2=C(C)N(C(=O)C(=C2)C(=O)NCc3ccc(c
    c3)[S](C)(=O)=O)c4cccc(Cl)c4    		 1-(3-CHLOROPHENYL)-5-(3,5-DIMETHYLISOXAZOL-4-YL)-6-METHYL-N-[4-(METHYLSULFONYL)BENZYL]-2-OXO-1,2-DIHYDROPYRIDINE-3-CARBOXAMIDE
    46213
    WQR
    ZINC000006036287    		 2 C30 H48 O2 InChI=1S/C30H48O2/c1-20(2
    )9-8-10-21(3)22-14-18-30(
    19-31)24-11-12-25-27(4,5)
    26(32)15-16-28(25,6)23(24
    )13-17-29(22,30)7/h9,19,2
    1-22,25-26,32H,8,10-18H2,
    1-7H3/t21-,22-,25+,26+,28
    -,29-,30-/m1/s1;
    PGGIMLIQOHYFIS-PUXRVUTHSA-N    		 CC(CCC=C(C)C)C1CCC2(C1(CCC3=C2CCC4C3(CCC
    (C4(C)C)O)C)C)C=O; C[C@H](CCC=C(C)C)[C@H
    ]1CC[C@@]2(C=O)C3=C(CC[C@]12C)[C@@]4(C)C
    C[C@H](O)C(C)(C)[C@@H]4CC3; C[C@H](CCC=C
    (C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@
    H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C=O; C/C
    (C)=C\CCC(C)C1CCC2(C=O)C=3CCC4C(C)(CCC(O
    )C4(C)C)C=3CCC12C; C[CH](CCC=C(C)C)[CH]1
    CC[C]2(C=O)C3=C(CC[C]12C)[C]4(C)CC[CH](O
    )C(C)(C)[CH]4CC3    		 3beta-hydroxy-10alpha,13alpha-lanosta-8,24-dien-30-al
    46214
    WQS
    ZINC000100056944    		 1 C10 H8 F N O3 InChI=1S/C10H8FNO3/c11-5-
    1-2-8-6(3-5)7(4-9(13)14)1
    0(15)12-8/h1-3,7H,4H2,(H,
    12,15)(H,13,14)/t7-/m0/s1;
    GOJAJUSLXBXIJY-ZETCQYMHSA-N    		 c1cc2c(cc1F)[C@@H](C(=O)N2)CC(=O)O; OC(=
    O)C[CH]1C(=O)Nc2ccc(F)cc12; OC(=O)C[C@@H
    ]1C(=O)Nc2ccc(F)cc12; c1cc2c(cc1F)C(C(=O
    )N2)CC(=O)O    		 2-[(3S)-5-fluoranyl-2-oxidanylidene-1,3-dihydroindol-3-yl]ethanoic acid
    46215
    WQT    		 4 C14 H16 Cl I N2 O4 S InChI=1S/C14H16ClIN2O4S/c
    15-7-13(19)17-8-14(9-17)1
    0-18(5-6-22-14)23(20,21)1
    2-3-1-11(16)2-4-12/h1-4H,
    5-10H2;
    GCSBMYJFFNJXJZ-UHFFFAOYSA-N    		 ClCC(=O)N1CC2(C1)CN(CCO2)[S](=O)(=O)c3cc
    c(I)cc3; c1cc(ccc1S(=O)(=O)N2CCOC3(C2)CN
    (C3)C(=O)CCl)I    		 2-chloranyl-1-[8-(4-iodophenyl)sulfonyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]ethanone
    46216
    WQU
    CHEMBL5429045    		 2 C24 H32 N4 O7 InChI=1S/C24H32N4O7/c29-1
    5-21-23(31)24(32)22(30)14
    -27(21)13-17-3-1-2-16(10-
    17)12-25-19-5-4-18(11-20(
    19)28(33)34)26-6-8-35-9-7
    -26/h1-5,10-11,21-25,29-3
    2H,6-9,12-15H2/t21-,22+,2
    3-,24-/m1/s1;
    PHNSFXOWQRZVGC-UEQSERJNSA-N    		 c1cc(cc(c1)CN2CC(C(C(C2CO)O)O)O)CNc3ccc(
    cc3[N+](=O)[O-])N4CCOCC4; OCC1C(O)C(O)C(
    O)CN1Cc1cccc(c1)CNc1ccc(cc1[N+]([O-])=O)
    N1CCOCC1; c1cc(cc(c1)CN2C[C@@H]([C@H]([C
    @@H]([C@H]2CO)O)O)O)CNc3ccc(cc3[N+](=O)[
    O-])N4CCOCC4; OC[CH]1[CH](O)[CH](O)[CH](
    O)CN1Cc2cccc(CNc3ccc(cc3[N+]([O-])=O)N4C
    COCC4)c2; OC[C@@H]1[C@@H](O)[C@H](O)[C@@
    H](O)CN1Cc2cccc(CNc3ccc(cc3[N+]([O-])=O)
    N4CCOCC4)c2    		 (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(3-{[4-(morpholin-4-yl)-2-nitroanilino]methyl}phenyl)methyl]piperidine-3,4,5-triol
    46217
    WQV
    ZINC000067936997    		 1 C7 H7 Br N2 O2 InChI=1S/C7H7BrN2O2/c1-4(
    11)10-6-2-5(8)3-9-7(6)12/
    h2-3H,1H3,(H,9,12)(H,10,1
    1);
    DZPXAAPHBCJNCQ-UHFFFAOYSA-N    		 N1C(=O)C(NC(=O)C)=CC(=C1)Br; CC(=O)NC1=C
    C(=CNC1=O)Br    		 N-(5-bromo-2-oxo-1,2-dihydropyridin-3-yl)acetamide
    46218
    WQW    		 3 C17 H24 Cl N5 InChI=1S/C17H22ClN5/c18-1
    5-12-13-11-14(22-7-3-19-4
    -8-22)1-2-16(13)21-17(15)
    23-9-5-20-6-10-23/h1-2,11
    -12,19-20H,3-10H2/p+2;
    WOZFYSNOHHYUAU-UHFFFAOYSA-P    		 Clc1cc2cc(ccc2nc1N3CC[NH2+]CC3)N4CC[NH2+
    ]CC4; c1cc2c(cc1N3CC[NH2+]CC3)cc(c(n2)N4
    CC[NH2+]CC4)Cl    		 3-chloranyl-2,6-di(piperazin-4-ium-1-yl)quinoline
    46219
    WQX    		 1 C14 H15 Br Cl F N2 O4 S InChI=1S/C14H15BrClFN2O4S
    /c15-11-2-1-10(5-12(11)17
    )24(21,22)19-3-4-23-14(9-
    19)7-18(8-14)13(20)6-16/h
    1-2,5H,3-4,6-9H2;
    NJOPCZWCJOLIMN-UHFFFAOYSA-N    		 Fc1cc(ccc1Br)[S](=O)(=O)N2CCOC3(CN(C3)C(
    =O)CCl)C2; c1cc(c(cc1S(=O)(=O)N2CCOC3(C2
    )CN(C3)C(=O)CCl)F)Br    		 1-[8-(4-bromanyl-3-fluoranyl-phenyl)sulfonyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]-2-chloranyl-ethanone
    46220
    WQY
    CHEMBL4556301
    ZINC000004854975    		 5 C10 H10 N2 InChI=1S/C10H10N2/c11-6-8
    -5-9-3-1-2-4-10(9)12-7-8/
    h1-5,7H,6,11H2;
    VKKZSJQQRIGUIE-UHFFFAOYSA-N    		 n2c1ccccc1cc(CN)c2; c1ccc2c(c1)cc(cn2)CN
    ; NCc1cnc2ccccc2c1    		 1-(quinolin-3-yl)methanamine
    46221
    WQZ
    CHEMBL5414780    		 2 C25 H29 N3 O6 InChI=1S/C25H29N3O6/c26-1
    0-18-7-19(23-15-33-4-5-34
    -23)9-20(8-18)27-11-16-2-
    1-3-17(6-16)12-28-13-22(3
    0)25(32)24(31)21(28)14-29
    /h1-3,6-9,15,21-22,24-25,
    27,29-32H,4-5,11-14H2/t21
    -,22+,24-,25-/m1/s1;
    WVBGDIPNZUPYGG-PEISPCAHSA-N    		 OCC1C(O)C(O)C(O)CN1Cc1cccc(c1)CNc1cc(cc(
    C#N)c1)C1=COCCO1; c1cc(cc(c1)CN2C[C@@H](
    [C@H]([C@@H]([C@H]2CO)O)O)O)CNc3cc(cc(c3
    )C4=COCCO4)C#N; OC[C@@H]1[C@@H](O)[C@H](
    O)[C@@H](O)CN1Cc2cccc(CNc3cc(cc(c3)C4=CO
    CCO4)C#N)c2; c1cc(cc(c1)CN2CC(C(C(C2CO)O
    )O)O)CNc3cc(cc(c3)C4=COCCO4)C#N; OC[CH]1
    [CH](O)[CH](O)[CH](O)CN1Cc2cccc(CNc3cc(c
    c(c3)C4=COCCO4)C#N)c2    		 (3P)-3-(5,6-dihydro-1,4-dioxin-2-yl)-5-{[(3-{[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl}phenyl)methyl]amino}benzonitrile
    46222
    WR1
    DB08732
    ZINC000016052314    		 2 C22 H26 N2 O5 InChI=1S/C22H26N2O5/c1-16
    (20(26)12-13-25)23-21(27)
    19(14-17-8-4-2-5-9-17)24-
    22(28)29-15-18-10-6-3-7-1
    1-18/h2-11,16,19,25H,12-1
    5H2,1H3,(H,23,27)(H,24,28
    )/t16-,19+/m1/s1;
    UUOOAGBWJUGBMV-APWZRJJASA-N    		 CC(C(=O)CCO)NC(=O)C(Cc1ccccc1)NC(=O)OCc2
    ccccc2; O=C(CCO)C(NC(=O)C(NC(=O)OCc1cccc
    c1)Cc2ccccc2)C; C[C@H](C(=O)CCO)NC(=O)[C
    @H](Cc1ccccc1)NC(=O)OCc2ccccc2; C[C@@H](
    NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2)C
    (=O)CCO; C[CH](NC(=O)[CH](Cc1ccccc1)NC(=
    O)OCc2ccccc2)C(=O)CCO    		 NALPHA-[(BENZYLOXY)CARBONYL]-N-[(1R)-4-HYDROXY-1-METHYL-2-OXOBUTYL]-L-PHENYLALANINAMIDE
    46223
    WR2
    DB08733
    ZINC000053683325    		 4 C20 H33 N5 O5 S InChI=1S/C20H33N5O5S/c1-1
    1(2)9-12(15(26)24-14(17(2
    8)21-6)20(3,4)5)13(16(27)
    25-30)10-23-18(29)19-22-7
    -8-31-19/h7-8,11-14,30H,9
    -10H2,1-6H3,(H,21,28)(H,2
    3,29)(H,24,26)(H,25,27)/t
    12-,13+,14-/m1/s1;
    GAHIXYNNFMCKFQ-HZSPNIEDSA-N    		 CC(C)CC(C(CNC(=O)c1nccs1)C(=O)NO)C(=O)NC
    (C(=O)NC)C(C)(C)C; CNC(=O)[C@@H](NC(=O)[
    C@H](CC(C)C)[C@H](CNC(=O)c1sccn1)C(=O)NO
    )C(C)(C)C; O=C(NCC(C(=O)NO)C(C(=O)NC(C(=
    O)NC)C(C)(C)C)CC(C)C)c1nccs1; CC(C)C[C@H
    ]([C@H](CNC(=O)c1nccs1)C(=O)NO)C(=O)N[C@
    H](C(=O)NC)C(C)(C)C; CNC(=O)[CH](NC(=O)[
    CH](CC(C)C)[CH](CNC(=O)c1sccn1)C(=O)NO)C
    (C)(C)C    		 (2R,3R)-N^1^-[(1S)-2,2-DIMETHYL-1-(METHYLCARBAMOYL)PROPYL]-N^4^-HYDROXY-2-(2-METHYLPROPYL)-3-{[(1,3-THIAZOL-2-YLCARBONYL)AMINO]METHYL}BUTANEDIAMIDE
    46224
    WR6    		 2 C40 H79 O10 P InChI=1S/C40H79O10P/c1-3-
    5-7-9-11-13-14-15-16-17-1
    8-19-20-21-22-23-24-26-28
    -30-32-40(44)50-38(36-49-
    51(45,46)48-34-37(42)33-4
    1)35-47-39(43)31-29-27-25
    -12-10-8-6-4-2/h37-38,41-
    42H,3-36H2,1-2H3,(H,45,46
    )/t37-,38-/m1/s1;
    QVTMHGKJALUQCM-XPSQVAKYSA-N    		 CCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O
    )CCCCCCCCCC)COP(=O)(O)OC[C@@H](CO)O; CCC
    CCCCCCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCC
    CCCCCCC)CO[P](O)(=O)OC[CH](O)CO; CCCCCCC
    CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC
    )COP(=O)(O)OCC(CO)O; CCCCCCCCCCCCCCCCCCC
    CCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)CO[P](O
    )(=O)OC[C@H](O)CO    		 [(2~{R})-1-[[(2~{R})-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-3-undecanoyloxy-propan-2-yl] tricosanoate
    46225
    WR7
    ZINC000008434967    		 1 C13 H14 Cl3 N7 O4 InChI=1S/C13H14Cl3N7O4/c1
    -8-19-7-9(23(25)26)22(8)5
    -6-27-12(24)21-10(13(14,1
    5)16)20-11-17-3-2-4-18-11
    /h2-4,7,10H,5-6H2,1H3,(H,
    21,24)(H,17,18,20)/t10-/m
    1/s1;
    ZEXHXVOGJFGTRX-SNVBAGLBSA-N    		 Cc1ncc(n1CCOC(=O)NC(C(Cl)(Cl)Cl)Nc2ncccn
    2)[N+](=O)[O-]; Cc1ncc(n1CCOC(=O)N[C@@H]
    (Nc2ncccn2)C(Cl)(Cl)Cl)[N+]([O-])=O; Cc1
    ncc(n1CCOC(=O)N[CH](Nc2ncccn2)C(Cl)(Cl)C
    l)[N+]([O-])=O; Cc1ncc(n1CCOC(=O)N[C@H](
    C(Cl)(Cl)Cl)Nc2ncccn2)[N+](=O)[O-]; ClC(
    Cl)(Cl)C(Nc1ncccn1)NC(=O)OCCn2c(cnc2C)[N
    +]([O-])=O    		 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl [(1R)-2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]carbamate;
    apcin
    46226
    WR8
    CHEMBL4636276    		 0 C17 H21 N7 S InChI=1S/C17H21N7S/c1-18-
    15-11-5-3-2-4-10(11)12-13
    -14(25-17(12)20-15)16(22-
    23-21-13)24-8-6-19-7-9-24
    /h19H,2-9H2,1H3,(H,18,20);
    KOWHYIUBBFEWRP-UHFFFAOYSA-N    		 CNc1nc2sc3c(nnnc3c2c4CCCCc14)N5CCNCC5; C
    Nc1nc2sc3c(nnnc3c2c2CCCCc12)N1CCNCC1; CN
    c1c2c(c3c4c(c(nnn4)N5CCNCC5)sc3n1)CCCC2    		 N-methyl-8-(piperazin-1-yl)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinolin-5-amine
    46227
    WR9    		 3 C24 H31 N3 O4 InChI=1S/C24H31N3O4/c1-2-
    18(14-21(25)28)26-22(29)2
    0-4-3-13-27(20)23(30)24(1
    1-12-24)17-7-9-19(10-8-17
    )31-15-16-5-6-16/h2,7-10,
    16,18,20H,1,3-6,11-15H2,(
    H2,25,28)(H,26,29)/t18-,2
    0+/m1/s1;
    SOCJRKDNYUYZLL-QUCCMNQESA-N    		 C=C[C@H](CC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)
    C2(CC2)c3ccc(cc3)OCC4CC4; NC(=O)C[CH](NC
    (=O)[CH]1CCCN1C(=O)C2(CC2)c3ccc(OCC4CC4)
    cc3)C=C; C=CC(CC(=O)N)NC(=O)C1CCCN1C(=O)
    C2(CC2)c3ccc(cc3)OCC4CC4; NC(=O)C[C@H](N
    C(=O)[C@H]1CCCN1C(=O)C2(CC2)c3ccc(OCC4CC
    4)cc3)C=C; O=C(NC(C=C)CC(N)=O)C1CCCN1C(=
    O)C1(CC1)c1ccc(OCC2CC2)cc1    		 N-[(3S)-5-amino-5-oxopent-1-en-3-yl]-1-{1-[4-(cyclopropylmethoxy)phenyl]cyclopropane-1-carbonyl}-L-prolinamide
    46228
    WRA
    CHEMBL129788
    DB08734
    ZINC000003581056    		 6 C14 H18 Cl3 N5 O2 InChI=1S/C14H18Cl3N5O2/c1
    -14(2)21-12(18)20-13(19)2
    2(14)24-5-3-4-23-11-7-9(1
    6)8(15)6-10(11)17/h6-7H,3
    -5H2,1-2H3,(H4,18,19,20,2
    1);
    MJZJYWCQPMNPRM-UHFFFAOYSA-N    		 CC1(N=C(N=C(N1OCCCOc2cc(c(cc2Cl)Cl)Cl)N)
    N)C; CC1(C)N=C(N)N=C(N)N1OCCCOc2cc(Cl)c(
    Cl)cc2Cl; Clc2cc(OCCCON1C(=NC(=NC1(C)C)N
    )N)c(Cl)cc2Cl    		 6,6-DIMETHYL-1-[3-(2,4,5-TRICHLOROPHENOXY)PROPOXY]-1,6-DIHYDRO-1,3,5-TRIAZINE-2,4-DIAMINE;
    4,6-DIAMINO-1,2-DIHYDRO-2,2-DIMETHYL-1-[(2,4,5-TRICHLOROPHENOXY)PROPYLOXY]-1,3,5-TRIAZINE
    46229
    WRB
    CHEMBL126726
    DB04007
    ZINC000002046960    		 1 C14 H20 Br N5 O2 InChI=1S/C14H20BrN5O2/c1-
    14(2)19-12(16)18-13(17)20
    (14)22-9-3-8-21-11-6-4-10
    (15)5-7-11/h4-7H,3,8-9H2,
    1-2H3,(H4,16,17,18,19);
    MPXYCOHVHSXSDC-UHFFFAOYSA-N    		 Brc2ccc(OCCCON1C(=NC(=NC1(C)C)N)N)cc2; C
    C1(N=C(N=C(N1OCCCOc2ccc(cc2)Br)N)N)C; CC
    1(C)N=C(N)N=C(N)N1OCCCOc2ccc(Br)cc2    		 1-[3-(4-BROMO-PHENOXY)-PROPOXY]-6,6-DIMETHYL-1.6-DIHYDRO-[1,3,5]TRIAZINE-2,4-DIAMINE;
    BROMO-WR99210
    46230
    WRC    		 13 C20 H21 F3 N2 O3 InChI=1S/C20H21F3N2O3/c1-
    20(2,3)10-16(26)24-18(19(
    27)25-28)12-6-4-11(5-7-12
    )13-8-14(21)17(23)15(22)9
    -13/h4-9,18,28H,10H2,1-3H
    3,(H,24,26)(H,25,27)/t18-
    /m1/s1;
    NRAVUPOEFDEIOQ-GOSISDBHSA-N    		 CC(C)(C)CC(=O)N[C@@H](C(=O)NO)c1ccc(cc1)
    c2cc(F)c(F)c(F)c2; Fc1cc(cc(F)c1F)c1ccc(
    cc1)C(NC(=O)CC(C)(C)C)C(=O)NO; CC(C)(C)C
    C(=O)NC(c1ccc(cc1)c2cc(c(c(c2)F)F)F)C(=O
    )NO; CC(C)(C)CC(=O)N[CH](C(=O)NO)c1ccc(c
    c1)c2cc(F)c(F)c(F)c2; CC(C)(C)CC(=O)N[C@
    H](c1ccc(cc1)c2cc(c(c(c2)F)F)F)C(=O)NO    		 N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]-3,3-dimethylbutanamide
    46231
    WRD
    ZINC000034206219    		 1 C10 H13 N O InChI=1S/C10H13NO/c11-9-5
    -1-4-8-7(9)3-2-6-10(8)12/
    h2-3,6,9,12H,1,4-5,11H2/t
    9-/m1/s1;
    JGBIMURCUPHILK-SECBINFHSA-N    		 c1cc2c(c(c1)O)CCCC2N; c1cc2c(c(c1)O)CCC[
    C@H]2N; NC2CCCc1c(cccc12)O; N[C@@H]1CCCc
    2c(O)cccc12; N[CH]1CCCc2c(O)cccc12    		 (5R)-5-amino-5,6,7,8-tetrahydronaphthalen-1-ol
    46232
    WRE
    CHEMBL5441069    		 2 C18 H22 F3 N7 O InChI=1S/C18H22F3N7O/c1-1
    2-2-5-28(12)17-24-14(8-15
    (25-17)18(19,20)21)13-9-2
    3-27(10-13)11-16(29)26-6-
    3-22-4-7-26/h8-10,12,22H,
    2-7,11H2,1H3/t12-/m0/s1;
    HAUDFIFEGDNKJX-LBPRGKRZSA-N    		 O=C(Cn1cc(cn1)c1cc(nc(n1)N1CCC1C)C(F)(F)
    F)N1CCNCC1; C[C@H]1CCN1c2nc(cc(n2)C(F)(F
    )F)c3cnn(CC(=O)N4CCNCC4)c3; CC1CCN1c2nc(
    cc(n2)C(F)(F)F)c3cnn(c3)CC(=O)N4CCNCC4;
    C[C@H]1CCN1c2nc(cc(n2)C(F)(F)F)c3cnn(c3)
    CC(=O)N4CCNCC4; C[CH]1CCN1c2nc(cc(n2)C(F
    )(F)F)c3cnn(CC(=O)N4CCNCC4)c3    		 2-[(4P)-4-{2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl}-1H-pyrazol-1-yl]-1-(piperazin-1-yl)ethan-1-one
    46233
    WRF
    CHEMBL311617
    ZINC000000967769    		 4 C12 H12 N InChI=1S/C12H12N/c1-13-9-
    7-12(8-10-13)11-5-3-2-4-6
    -11/h2-10H,1H3/q+1;
    FMGYKKMPNATWHP-UHFFFAOYSA-N    		 C[n+]1ccc(cc1)c2ccccc2; C[n+]1ccc(cc1)c1
    ccccc1    		 1-methyl-4-phenylpyridin-1-ium
    46234
    WRG
    CHEMBL493316
    ZINC000024974897    		 2 C20 H30 N6 O5 InChI=1S/C20H30N6O5/c1-13
    (27)24-15(10-7-11-23-19(2
    1)25-20(31)22-2)17(28)26(
    3)16(18(29)30)12-14-8-5-4
    -6-9-14/h4-6,8-9,15-16H,7
    ,10-12H2,1-3H3,(H,24,27)(
    H,29,30)(H4,21,22,23,25,3
    1)/t15-,16-/m0/s1;
    NXHZAKRRBAPHDQ-HOTGVXAUSA-N    		 CNC(=O)NC(=N)NCCC[C@H](NC(C)=O)C(=O)N(C)
    [C@@H](Cc1ccccc1)C(O)=O; O=C(NC)NC(=[N@H
    ])NCCCC(NC(=O)C)C(=O)N(C(C(=O)O)Cc1ccccc
    1)C; CC(=O)NC(CCCNC(=N)NC(=O)NC)C(=O)N(C
    )C(Cc1ccccc1)C(=O)O; [H]/N=C(\NCCC[C@@H]
    (C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)O)NC(=O)
    C)/NC(=O)NC; CNC(=O)NC(=N)NCCC[CH](NC(C)
    =O)C(=O)N(C)[CH](Cc1ccccc1)C(O)=O    		 (2S)-2-[[(2S)-2-acetamido-5-[[N-(methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-methyl-amino]-3-phenyl-propanoic acid
    46235
    WRH    		 4 C19 H33 N3 O6 InChI=1S/C19H33N3O6/c1-5-
    9-20-17(25)14(23)11-15(24
    )21-16(12(3)6-2)18(26)22-
    10-7-8-13(22)19(27)28-4/h
    12-14,16,23H,5-11H2,1-4H3
    ,(H,20,25)(H,21,24)/t12-,
    13-,14-,16-/m0/s1;
    BPKXMNJKFGYWKB-YXWQFLTLSA-N    		 CCCNC(=O)C(CC(=O)NC(C(C)CC)C(=O)N1CCCC1C
    (=O)OC)O; CCCNC(=O)[CH](O)CC(=O)N[CH]([C
    H](C)CC)C(=O)N1CCC[CH]1C(=O)OC; CCCNC(=O
    )[C@@H](O)CC(=O)N[C@@H]([C@@H](C)CC)C(=O
    )N1CCC[C@H]1C(=O)OC; CCCNC(=O)[C@H](CC(=
    O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(
    =O)OC)O    		 methyl (2S)-1-[(2S,3S)-3-methyl-2-[[(3S)-3-oxidanyl-4-oxidanylidene-4-(propylamino)butanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate;
    CA-074 methyl ester (bound)
    46236
    WRI    		 11 C21 H23 N3 InChI=1S/C21H23N3/c1-13-1
    0-21(23)24-20-12-16(8-9-1
    7(13)20)15-7-6-14-4-2-3-5
    -19(22)18(14)11-15/h6-12,
    19H,2-5,22H2,1H3,(H2,23,2
    4)/t19-/m0/s1;
    GORDHKJSCQTIOT-IBGZPJMESA-N    		 NC1CCCCc2ccc(cc21)c1cc2nc(N)cc(C)c2cc1;
    Cc1cc(N)nc2cc(ccc12)c3ccc4CCCC[C@H](N)c4
    c3; Cc1cc(N)nc2cc(ccc12)c3ccc4CCCC[CH](N
    )c4c3; Cc1cc(nc2c1ccc(c2)c3ccc4c(c3)C(CC
    CC4)N)N; Cc1cc(nc2c1ccc(c2)c3ccc4c(c3)[C
    @H](CCCC4)N)N    		 (7M)-7-[(9S)-9-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-4-methylquinolin-2-amine
    46237
    WRJ
    ZINC000002023861    		 1 C10 H9 N O2 InChI=1S/C10H9NO2/c11-10(
    12)8-5-7-3-1-2-4-9(7)13-6
    -8/h1-5H,6H2,(H2,11,12);
    UVEVMKODWDQIAN-UHFFFAOYSA-N    		 c1cccc2c1C=C(C(=O)N)CO2; NC(=O)C1=Cc2ccc
    cc2OC1; c1ccc2c(c1)C=C(CO2)C(=O)N    		 2H-1-benzopyran-3-carboxamide
    46238
    WRK    		 1 C43 H41 Fe N4 O5 InChI=1S/C43H42N4O5.Fe/c1
    -7-30-24(3)34-19-35-26(5)
    32(14-16-42(49)50)39(46-3
    5)22-41-33(15-17-43(51)52
    )27(6)40(47(41)23-29(48)1
    8-28-12-10-9-11-13-28)21-
    38-31(8-2)25(4)36(45-38)2
    0-37(30)44-34;/h7-13,19-2
    2H,1-2,14-18,23H2,3-6H3,(
    H3,44,45,46,49,50,51,52);
    /q;+2/p-1/b34-19-,35-19-,
    36-20-,37-20-,38-21-,39-2
    2-,40-21-,41-22-;;
    ISLBRLBQTVPQLF-SCENSBSMSA-M    		 Cc1c2n3c(c1C=C)/C=C\4/C(=C(C(=[N+]4CC(=O
    )Cc5ccccc5)/C=C\6/C(=C(C7=CC8=[N]([Fe]3N
    76)C(=C2)C(=C8C)C=C)C)CCC(=O)O)CCC(=O)O)
    C; CC1=C(CCC(O)=O)C2=CC3=[N+](CC(=O)Cc4c
    cccc4)C(=Cc5n6[Fe][N]2C1=CC7=NC(=Cc6c(C)
    c5C=C)C(=C7C)C=C)C(=C3CCC(O)=O)C; O=C(O)
    CCC1=C(C)C2=Cc3c(C=C)c(C)c4C=C5C(C=C)=C(
    C)C=6C=C7C(C)=C(CCC(=O)O)C(=CC1=[N+]2CC(
    =O)Cc1ccccc1)N7[Fe](n43)N5=6; CC1=C(CCC(
    O)=O)\C2=C\C3=[N+](CC(=O)Cc4ccccc4)C(=C\
    c5n6[Fe][N@@]2C1=CC7=NC(=Cc6c(C)c5C=C)C(
    =C7C)C=C)/C(=C3CCC(O)=O)C; Cc1c2n3c(c1C=
    C)C=C4C(=C(C(=[N+]4CC(=O)Cc5ccccc5)C=C6C
    (=C(C7=CC8=[N]([Fe]3N76)C(=C2)C(=C8C)C=C
    )C)CCC(=O)O)CCC(=O)O)C    		 [2,18-bis(2-carboxyethyl)-7,12-diethenyl-3,8,13,17-tetramethyl-21-(2-oxo-3-phenylpropyl)porphyrin-21-iumato(2-)-kappa~3~N~22~,N~23~,N~24~]iron(2+)
    46239
    WRL    		 2 C22 H25 Cl2 N3 O4 S InChI=1S/C22H25Cl2N3O4S/c
    1-14(19-5-2-3-8-25-19)26-
    12-15(13-28)20-6-4-7-21(2
    2(26)29)27(20)32(30,31)18
    -10-16(23)9-17(24)11-18/h
    2-3,5,8-11,14-15,20-21,28
    H,4,6-7,12-13H2,1H3/t14-,
    15+,20+,21-/m0/s1;
    UHJFWSJLAJJMIN-RSMHBEIYSA-N    		 C[C@@H](c1ccccn1)N2C[C@@H]([C@H]3CCC[C@@
    H](C2=O)N3S(=O)(=O)c4cc(cc(c4)Cl)Cl)CO;
    CC(c1ccccn1)N2CC(C3CCCC(C2=O)N3S(=O)(=O)
    c4cc(cc(c4)Cl)Cl)CO; C[CH](N1C[CH](CO)[C
    H]2CCC[CH](N2[S](=O)(=O)c3cc(Cl)cc(Cl)c3
    )C1=O)c4ccccn4; C[C@H](N1C[C@H](CO)[C@H]
    2CCC[C@H](N2[S](=O)(=O)c3cc(Cl)cc(Cl)c3)
    C1=O)c4ccccn4    		 (1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-(hydroxymethyl)-3-[(1~{S})-1-pyridin-2-ylethyl]-3,10-diazabicyclo[4.3.1]decan-2-one
    46240
    WRM
    ZINC000007454071    		 1 C10 H11 N3 O InChI=1S/C10H11N3O/c1-11-
    10(14)6-13-7-12-8-4-2-3-5
    -9(8)13/h2-5,7H,6H2,1H3,(
    H,11,14);
    FLYQCADZXXOQSG-UHFFFAOYSA-N    		 CNC(=O)Cn1cnc2ccccc12; n1(CC(=O)NC)cnc2c
    cccc12; CNC(=O)Cn1cnc2c1cccc2    		 2-(1H-benzimidazol-1-yl)-N-methylacetamide
    46241
    WRN
    CHEMBL2321985
    ZINC000000156915    		 1 C10 H6 N2 O InChI=1S/C10H6N2O/c11-6-8
    -5-4-7-2-1-3-9(13)10(7)12
    -8/h1-5,13H;
    KUQKKIBQVSFDHX-UHFFFAOYSA-N    		 c1cc2ccc(nc2c(c1)O)C#N; Oc1cccc2ccc(nc12
    )C#N; Oc1cccc2ccc(C#N)nc12    		 8-hydroxyquinoline-2-carbonitrile
    46242
    WRO
    CHEMBL3990140
    ZINC000095920705    		 2 C14 H11 F3 N2 O4 InChI=1S/C14H11F3N2O4/c15
    -14(16,17)8-3-1-2-7(6-8)4
    -5-9-10(12(21)22)18-13(23
    )19-11(9)20/h1-3,6H,4-5H2
    ,(H,21,22)(H2,18,19,20,23
    );
    KJPHDCMBIHOWFV-UHFFFAOYSA-N    		 c1cc(cc(c1)C(F)(F)F)CCC2=C(NC(=O)NC2=O)C
    (=O)O; O=C1NC(C(=O)O)=C(C(=O)N1)CCc2cccc
    (c2)C(F)(F)F; OC(=O)C1=C(CCc2cccc(c2)C(F
    )(F)F)C(=O)NC(=O)N1    		 2,6-dioxo-5-{2-[3-(trifluoromethyl)phenyl]ethyl}-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    46243
    WRP
    ZINC000098209581    		 0 C16 H22 N2 O4 InChI=1S/C16H22N2O4/c1-9(
    19)16(2,3)18-8-11(14(20)1
    3(17)15(21)22)10-6-4-5-7-
    12(10)18/h4-9,13-14,19-20
    H,17H2,1-3H3,(H,21,22)/t9
    -,13+,14-/m1/s1;
    KBGRLEDLMUJSBM-BIGNPOOSSA-N    		 O=C(O)C(N)C(O)c2c1ccccc1n(c2)C(C)(C)C(O)
    C; CC(C(C)(C)n1cc(c2c1cccc2)C(C(C(=O)O)N
    )O)O; C[CH](O)C(C)(C)n1cc([CH](O)[CH](N)
    C(O)=O)c2ccccc12; C[C@@H](O)C(C)(C)n1cc(
    [C@@H](O)[C@H](N)C(O)=O)c2ccccc12; C[C@H
    ](C(C)(C)n1cc(c2c1cccc2)[C@H]([C@@H](C(=
    O)O)N)O)O    		 (betaR)-beta-hydroxy-1-[(3R)-3-hydroxy-2-methylbutan-2-yl]-L-tryptophan
    46244
    WRQ
    ZINC000001532061    		 2 C9 H15 N5 O7 S2 InChI=1S/C9H15N5O7S2/c1-1
    4(22(4,16)17)23(18,19)13-
    9(15)12-8-10-6(20-2)5-7(1
    1-8)21-3/h5H,1-4H3,(H2,10
    ,11,12,13,15);
    CTTHWASMBLQOFR-UHFFFAOYSA-N    		 COc1cc(OC)nc(NC(=O)N[S](=O)(=O)N(C)[S](C
    )(=O)=O)n1; O=C(Nc1nc(cc(OC)n1)OC)NS(=O)
    (=O)N(C)S(C)(=O)=O; CN(S(=O)(=O)C)S(=O)(
    =O)NC(=O)Nc1nc(cc(n1)OC)OC    		 N-{[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl}-N-methylmethanesulfonamide
    46245
    WRR
    DB08735    		 0 C19 H18 O4 InChI=1S/C19H18O4/c1-12(2
    0)11-15(13-7-3-2-4-8-13)1
    7-18(21)14-9-5-6-10-16(14
    )23-19(17)22/h2-10,12,15,
    20-21H,11H2,1H3/t12-,15+/
    m0/s1;
    ZUJMMGHIYSAEOU-SWLSCSKDSA-N    		 CC(CC(c1ccccc1)C2=C(c3ccccc3OC2=O)O)O; C
    [C@@H](C[C@H](c1ccccc1)C2=C(c3ccccc3OC2=
    O)O)O; C[CH](O)C[CH](c1ccccc1)C2=C(O)c3c
    cccc3OC2=O; C[C@H](O)C[C@H](c1ccccc1)C2=
    C(O)c3ccccc3OC2=O; O=C2Oc1ccccc1C(O)=C2C
    (c3ccccc3)CC(O)C    		 4-HYDROXY-3-[(1S,3R)-3-HYDROXY-1-PHENYLBUTYL]-2H-CHROMEN-2-ONE;
    WARFARIN R-(+)
    46246
    WRS
    DB08736    		 0 C19 H18 O4 InChI=1S/C19H18O4/c1-12(2
    0)11-15(13-7-3-2-4-8-13)1
    7-18(21)14-9-5-6-10-16(14
    )23-19(17)22/h2-10,12,15,
    20-21H,11H2,1H3/t12-,15+/
    m1/s1;
    ZUJMMGHIYSAEOU-DOMZBBRYSA-N    		 CC(CC(c1ccccc1)C2=C(c3ccccc3OC2=O)O)O; C
    [C@@H](O)C[C@@H](c1ccccc1)C2=C(O)c3ccccc
    3OC2=O; C[CH](O)C[CH](c1ccccc1)C2=C(O)c3
    ccccc3OC2=O; C[C@H](C[C@@H](c1ccccc1)C2=
    C(c3ccccc3OC2=O)O)O; O=C2Oc1ccccc1C(O)=C
    2C(c3ccccc3)CC(O)C    		 4-HYDROXY-3-[(1S,3S)-3-HYDROXY-1-PHENYLBUTYL]-2H-CHROMEN-2-ONE;
    WARFARIN S-(-)
    46247
    WRT    		 1 C23 H29 N5 O5 Tb InChI=1S/C23H31N5O5.Tb/c2
    9-15-3-8-26-9-11-27(16-18
    -4-1-6-20(24-18)22(30)31)
    13-14-28(12-10-26)17-19-5
    -2-7-21(25-19)23(32)33;/h
    1-2,4-7,29H,3,8-17H2,(H,3
    0,31)(H,32,33);/q;+10/p-2;
    JLGGHJSBQXXDKT-UHFFFAOYSA-L    		 c1cc2[n+]3c(c1)C(=O)O[Tb+3]34567[n+]8c(c
    ccc8C(=O)O4)C[N+]59CC[N+]6(C2)CC[N+]7(CC
    9)CCCO; OCCCN1CCN2CCN(CC1)Cc3cccc4C(=O)O
    [Tb+3]5(OC(=O)c6cccc(C2)[n+]56)[n+]34    		 TbXo4-OH
    46248
    WRU
    CHEMBL252719
    ZINC000000000855    		 1 C18 H20 N2 InChI=1S/C18H20N2/c1-19-1
    0-11-20-17-9-5-3-7-15(17)
    12-14-6-2-4-8-16(14)18(20
    )13-19/h2-9,18H,10-13H2,1
    H3/t18-/m1/s1;
    UEQUQVLFIPOEMF-GOSISDBHSA-N    		 CN1CC2N(CC1)c1ccccc1Cc1ccccc21; CN1CCN2c
    3ccccc3Cc4ccccc4[C@H]2C1; CN1CCN2[C@H](C
    1)c3ccccc3Cc4ccccc24; CN1CCN2[CH](C1)c3c
    cccc3Cc4ccccc24; CN1CCN2c3ccccc3Cc4ccccc
    4C2C1    		 Mianserin
    46249
    WRV
    ZINC000040526072    		 1 C11 H15 F N2 O2 InChI=1S/C11H15FN2O2/c1-7
    -3-4-9(5-10(7)12)14-11(16
    )13-8(2)6-15/h3-5,8,15H,6
    H2,1-2H3,(H2,13,14,16)/t8
    -/m0/s1;
    ONARABRJRRBWJE-QMMMGPOBSA-N    		 C[C@@H](CO)NC(=O)Nc1ccc(C)c(F)c1; Cc1ccc
    (cc1F)NC(=O)NC(C)CO; C[CH](CO)NC(=O)Nc1c
    cc(C)c(F)c1; N(C(C)CO)C(Nc1ccc(c(c1)F)C)
    =O; Cc1ccc(cc1F)NC(=O)N[C@@H](C)CO    		 N-(3-fluoro-4-methylphenyl)-N'-[(2S)-1-hydroxypropan-2-yl]urea
    46250
    WRW
    ZINC000039182154    		 1 C27 H18 O6 InChI=1S/C27H18O6/c28-25(
    29)19-7-1-16(2-8-19)22-13
    -23(17-3-9-20(10-4-17)26(
    30)31)15-24(14-22)18-5-11
    -21(12-6-18)27(32)33/h1-1
    5H,(H,28,29)(H,30,31)(H,3
    2,33);
    SATWKVZGMWCXOJ-UHFFFAOYSA-N    		 c1cc(ccc1c2cc(cc(c2)c3ccc(cc3)C(=O)O)c4c
    cc(cc4)C(=O)O)C(=O)O; OC(=O)c1ccc(cc1)c2
    cc(cc(c2)c3ccc(cc3)C(O)=O)c4ccc(cc4)C(O)
    =O    		 4-[3,5-bis(4-carboxyphenyl)phenyl]benzoic acid;
    1,3,5-Tris(4-carboxyphenyl)benzene
    46251
    WRX
    CHEMBL5395490    		 3 C28 H30 F2 N4 O4 S InChI=1S/C28H30F2N4O4S/c2
    9-23-10-6-20(7-11-23)16-2
    5(27(35)32-18-22-4-3-14-3
    1-17-22)33-28(36)26-5-1-2
    -15-34(26)39(37,38)19-21-
    8-12-24(30)13-9-21/h3-4,6
    -14,17,25-26H,1-2,5,15-16
    ,18-19H2,(H,32,35)(H,33,3
    6)/t25-,26-/m0/s1;
    FCUDWGSHVIZNIL-UIOOFZCWSA-N    		 Fc1ccc(C[C@H](NC(=O)[C@@H]2CCCCN2[S](=O)
    (=O)Cc3ccc(F)cc3)C(=O)NCc4cccnc4)cc1; Fc
    1ccc(C[CH](NC(=O)[CH]2CCCCN2[S](=O)(=O)C
    c3ccc(F)cc3)C(=O)NCc4cccnc4)cc1; c1cc(cn
    c1)CNC(=O)C(Cc2ccc(cc2)F)NC(=O)C3CCCCN3S
    (=O)(=O)Cc4ccc(cc4)F; c1cc(cnc1)CNC(=O)[
    C@H](Cc2ccc(cc2)F)NC(=O)[C@@H]3CCCCN3S(=
    O)(=O)Cc4ccc(cc4)F    		 (2~{S})-1-[(4-fluorophenyl)methylsulfonyl]-~{N}-[(2~{S})-3-(4-fluorophenyl)-1-oxidanylidene-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-2-carboxamide
    46252
    WRY    		 1 C12 H11 F N2 O InChI=1S/C12H11FN2O/c1-7-
    10(12(16)14-2)5-8-3-4-9(1
    3)6-11(8)15-7/h3-6H,1-2H3
    ,(H,14,16);
    XTBYDIXZNAOPDG-UHFFFAOYSA-N    		 Cc1c(cc2ccc(cc2n1)F)C(=O)NC; CNC(=O)c1cc
    2ccc(F)cc2nc1C; N(C)C(=O)c2cc1ccc(F)cc1n
    c2C    		 7-fluoro-N,2-dimethylquinoline-3-carboxamide
    46253
    WRZ    		 2 C17 H16 Cl2 N2 O2 InChI=1S/C17H16Cl2N2O2/c1
    -2-16(22)21-14-7-4-11(5-8
    -14)17(23)20-10-12-3-6-13
    (18)9-15(12)19/h3-9H,2,10
    H2,1H3,(H,20,23)(H,21,22);
    AZICPPMUYWAQMD-UHFFFAOYSA-N    		 CCC(=O)Nc1ccc(cc1)C(=O)NCc2ccc(cc2Cl)Cl;
    Clc1cc(Cl)ccc1CNC(=O)c1ccc(NC(=O)CC)cc1
    ; CCC(=O)Nc1ccc(cc1)C(=O)NCc2ccc(Cl)cc2C
    l    		 N-[(2,4-dichlorophenyl)methyl]-4-propanamidobenzamide
    46254
    WS0
    CHEMBL473967
    ZINC000147228368    		 2 C22 H26 N4 O3 InChI=1S/C22H26N4O3/c1-22
    (2)19(26-18-20(23)24-12-2
    5-21(18)29-22)16-9-7-15(8
    -10-16)14-5-3-13(4-6-14)1
    1-17(27)28/h7-10,12-14H,3
    -6,11H2,1-2H3,(H,27,28)(H
    2,23,24,25)/t13-,14-;
    FUIYMYNYUHVDPT-HDJSIYSDSA-N    		 CC1(C(=Nc2c(ncnc2O1)N)c3ccc(cc3)C4CCC(CC
    4)CC(=O)O)C; CC1(C)Oc2ncnc(N)c2N=C1c3ccc
    (cc3)[CH]4CC[CH](CC4)CC(O)=O; CC1(C)Oc2n
    cnc(N)c2N=C1c3ccc(cc3)[C@H]4CC[C@@H](CC4
    )CC(O)=O; O=C(O)CC1CCC(CC1)c1ccc(cc1)C1=
    Nc2c(ncnc2N)OC1(C)C    		 {(1r,4r)-4-[4-(4-amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl}acetic acid
    46255
    WS1
    ZINC000098209583    		 1 C22 H28 N4 O12 InChI=1S/C22H28N4O12/c27-
    7-12-15(30)16(31)18(33)21
    (38-12)36-8-9-2-1-3-10(24
    -9)19(34)23-6-11-14(29)17
    (32)20(37-11)26-5-4-13(28
    )25-22(26)35/h1-5,11-12,1
    4-18,20-21,27,29-33H,6-8H
    2,(H,23,34)(H,25,28,35)/t
    11-,12+,14-,15-,16-,17-,1
    8-,20-,21-/m1/s1;
    KPOTWZYLDCHCIG-MJELCBSSSA-N    		 OC[C@@H]1O[C@@H](OCc2cccc(n2)C(=O)NC[C@H
    ]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=O)NC4=
    O)[C@H](O)[C@H](O)[C@@H]1O; OC[CH]1O[CH]
    (OCc2cccc(n2)C(=O)NC[CH]3O[CH]([CH](O)[C
    H]3O)N4C=CC(=O)NC4=O)[CH](O)[CH](O)[CH]1
    O; c1cc(nc(c1)C(=O)NCC2C(C(C(O2)N3C=CC(=
    O)NC3=O)O)O)COC4C(C(C(C(O4)CO)O)O)O; O=C
    1C=CN(C(=O)N1)C2OC(C(O)C2O)CNC(=O)c3nc(c
    cc3)COC4OC(C(O)C(O)C4O)CO; c1cc(nc(c1)C(
    =O)NC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC
    (=O)NC3=O)O)O)CO[C@H]4[C@@H]([C@@H]([C@@
    H]([C@@H](O4)CO)O)O)O    		 6-(1-beta-D-Glucopyranosyloxymethyl)-N-(5'-deoxyluridine-5'-yl)picolinamide
    46256
    WS2
    ZINC000263620665    		 1 C22 H28 N4 O12 InChI=1S/C22H28N4O12/c27-
    7-12-15(30)16(31)18(33)21
    (38-12)36-8-9-2-1-3-10(24
    -9)19(34)23-6-11-14(29)17
    (32)20(37-11)26-5-4-13(28
    )25-22(26)35/h1-5,11-12,1
    4-18,20-21,27,29-33H,6-8H
    2,(H,23,34)(H,25,28,35)/t
    11-,12-,14-,15+,16+,17-,1
    8+,20-,21-/m1/s1;
    KPOTWZYLDCHCIG-GBMKPDNQSA-N    		 c1cc(nc(c1)C(=O)NC[C@@H]2[C@H]([C@H]([C@
    @H](O2)N3C=CC(=O)NC3=O)O)O)CO[C@H]4[C@H]
    ([C@H]([C@H]([C@H](O4)CO)O)O)O; OC[CH]1O
    [CH](OCc2cccc(n2)C(=O)NC[CH]3O[CH]([CH](
    O)[CH]3O)N4C=CC(=O)NC4=O)[CH](O)[CH](O)[
    CH]1O; OC[C@H]1O[C@@H](OCc2cccc(n2)C(=O)
    NC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=
    O)NC4=O)[C@@H](O)[C@@H](O)[C@H]1O; c1cc(
    nc(c1)C(=O)NCC2C(C(C(O2)N3C=CC(=O)NC3=O)
    O)O)COC4C(C(C(C(O4)CO)O)O)O; O=C1C=CN(C(
    =O)N1)C2OC(C(O)C2O)CNC(=O)c3nc(ccc3)COC4
    OC(C(O)C(O)C4O)CO    		 6-(1-beta-D-Galactopyranosyloxymethyl)-N-(5'-deoxyluridine-5'-yl)picolinamide
    46257
    WS3
    ZINC000098209586    		 1 C22 H28 N4 O12 InChI=1S/C22H28N4O12/c27-
    7-12-15(30)16(31)18(33)21
    (38-12)36-8-9-2-1-3-10(24
    -9)19(34)23-6-11-14(29)17
    (32)20(37-11)26-5-4-13(28
    )25-22(26)35/h1-5,11-12,1
    4-18,20-21,27,29-33H,6-8H
    2,(H,23,34)(H,25,28,35)/t
    11-,12-,14-,15+,16+,17-,1
    8-,20-,21+/m1/s1;
    KPOTWZYLDCHCIG-DSVOXYOZSA-N    		 c1cc(nc(c1)C(=O)NC[C@@H]2[C@H]([C@H]([C@
    @H](O2)N3C=CC(=O)NC3=O)O)O)CO[C@@H]4[C@@
    H]([C@H]([C@H]([C@H](O4)CO)O)O)O; OC[CH]
    1O[CH](OCc2cccc(n2)C(=O)NC[CH]3O[CH]([CH
    ](O)[CH]3O)N4C=CC(=O)NC4=O)[CH](O)[CH](O
    )[CH]1O; c1cc(nc(c1)C(=O)NCC2C(C(C(O2)N3
    C=CC(=O)NC3=O)O)O)COC4C(C(C(C(O4)CO)O)O)
    O; O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)CNC(=O)
    c3nc(ccc3)COC4OC(C(O)C(O)C4O)CO; OC[C@H]
    1O[C@H](OCc2cccc(n2)C(=O)NC[C@H]3O[C@H](
    [C@H](O)[C@@H]3O)N4C=CC(=O)NC4=O)[C@H](O
    )[C@@H](O)[C@H]1O    		 5'-deoxy-5'-[({6-[(alpha-D-galactopyranosyloxy)methyl]pyridin-2-yl}carbonyl)amino]uridine
    46258
    WS4
    ZINC000020216228    		 1 C11 H11 N3 O2 InChI=1S/C11H11N3O2/c1-14
    -7-8(6-12-14)11(16)13-9-2
    -4-10(15)5-3-9/h2-7,15H,1
    H3,(H,13,16);
    BOTWCSZQXQBVCZ-UHFFFAOYSA-N    		 Cn1cc(cn1)C(=O)Nc2ccc(O)cc2; n2n(cc(C(=O
    )Nc1ccc(cc1)O)c2)C; Cn1cc(cn1)C(=O)Nc2cc
    c(cc2)O    		 N-(4-hydroxyphenyl)-1-methyl-1H-pyrazole-4-carboxamide
    46259
    WS5
    CHEMBL5419108    		 1 C25 H33 F N4 O4 S InChI=1S/C25H33FN4O4S/c1-
    18(2)14-22(24(31)28-16-20
    -6-5-12-27-15-20)29-25(32
    )23-7-3-4-13-30(23)35(33,
    34)17-19-8-10-21(26)11-9-
    19/h5-6,8-12,15,18,22-23H
    ,3-4,7,13-14,16-17H2,1-2H
    3,(H,28,31)(H,29,32)/t22-
    ,23-/m0/s1;
    SOAYYWKJGVKGEN-GOTSBHOMSA-N    		 CC(C)CC(C(=O)NCc1cccnc1)NC(=O)C2CCCCN2S(
    =O)(=O)Cc3ccc(cc3)F; CC(C)C[C@@H](C(=O)N
    Cc1cccnc1)NC(=O)[C@@H]2CCCCN2S(=O)(=O)Cc
    3ccc(cc3)F; CC(C)C[CH](NC(=O)[CH]1CCCCN1
    [S](=O)(=O)Cc2ccc(F)cc2)C(=O)NCc3cccnc3;
    CC(C)C[C@H](NC(=O)[C@@H]1CCCCN1[S](=O)(
    =O)Cc2ccc(F)cc2)C(=O)NCc3cccnc3    		 (2~{S})-1-[(4-fluorophenyl)methylsulfonyl]-~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-(pyridin-3-ylmethylamino)pentan-2-yl]piperidine-2-carboxamide
    46260
    WS6
    ZINC000098209588    		 4 C11 H13 N5 O2 InChI=1S/C11H13N5O2/c1-11
    -4-2-3-5(17)7(11)13-6-8(1
    6-11)14-10(12)15-9(6)18/h
    2-4H2,1H3,(H4,12,14,15,16
    ,18)/t11-/m0/s1;
    FFUUFCSJQNSUEJ-NSHDSACASA-N    		 C[C@]12CCCC(=O)C1=NC3=C(N2)N=C(N)NC3=O;
    C[C]12CCCC(=O)C1=NC3=C(N2)N=C(N)NC3=O; C
    C12CCCC(=O)C1=NC3=C(N2)N=C(NC3=O)N; O=C2
    C=3N=C1C(=O)CCCC1(NC=3N=C(N)N2)C    		 (9aS)-2-amino-9a-methyl-8,9,9a,10-tetrahydrobenzo[g]pteridine-4,6(3H,7H)-dione
    46261
    WS7
    ZINC000098209590    		 4 C11 H15 N5 O InChI=1S/C11H15N5O/c1-11-
    5-3-2-4-6(11)13-7-8(16-11
    )14-10(12)15-9(7)17/h2-5H
    2,1H3,(H4,12,14,15,16,17)
    /t11-/m0/s1;
    XYPFLEQXXSUWGL-NSHDSACASA-N    		 C[C@]12CCCCC1=NC3=C(N2)N=C(N)NC3=O; CC12
    CCCCC1=NC3=C(N2)N=C(NC3=O)N; C[C]12CCCCC
    1=NC3=C(N2)N=C(N)NC3=O; O=C2C=3N=C1CCCCC
    1(NC=3N=C(N)N2)C    		 (9aS)-2-amino-9a-methyl-6,7,8,9,9a,10-hexahydrobenzo[g]pteridin-4(3H)-one
    46262
    WS8
    ZINC000169745424    		 4 C8 H11 B O4 InChI=1S/C8H11BO4/c1-12-7
    -3-6(9(10)11)4-8(5-7)13-2
    /h3-5,10-11H,1-2H3;
    XUIURRYWQBBCCK-UHFFFAOYSA-N    		 COc1cc(OC)cc(c1)B(O)O; B(c1cc(cc(c1)OC)O
    C)(O)O; COc1cc(cc(OC)c1)B(O)O    		 (3,5-dimethoxyphenyl)boronic acid
    46263
    WS9    		 4 C24 H25 F3 N4 O5 InChI=1S/C24H25F3N4O5/c25
    -24(26,27)36-17-6-3-15(4-
    7-17)23(9-10-23)22(34)31-
    12-1-2-18(31)21(33)30-16(
    14-19(28)32)5-8-20-29-11-
    13-35-20/h3-8,11,13,16,18
    H,1-2,9-10,12,14H2,(H2,28
    ,32)(H,30,33);
    NPUBRLWTCZFTGN-UHFFFAOYSA-N    		 c1cc(ccc1C2(CC2)C(=O)N3CCCC3C(=O)NC(CC(=
    O)N)C=Cc4ncco4)OC(F)(F)F; FC(F)(F)Oc1ccc
    (cc1)C1(CC1)C(=O)N1CCCC1C(=O)NC(/C=C/c1n
    cco1)CC(N)=O; c1cc(ccc1C2(CC2)C(=O)N3CCC
    [C@H]3C(=O)N[C@@H](CC(=O)N)/C=C/c4ncco4)
    OC(F)(F)F; NC(=O)C[CH](NC(=O)[CH]1CCCN1C
    (=O)C2(CC2)c3ccc(OC(F)(F)F)cc3)C=Cc4occn
    4; NC(=O)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)
    C2(CC2)c3ccc(OC(F)(F)F)cc3)\C=C/c4occn4    		 N-[(1E,3R)-5-amino-1-(1,3-oxazol-2-yl)-5-oxopent-1-en-3-yl]-1-{1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carbonyl}-L-prolinamide
    46264
    WSA
    CHEMBL1163060
    ZINC000044387166    		 5 C21 H24 N8 O7 S InChI=1S/C21H24N8O7S/c22-
    12(5-10-6-24-13-4-2-1-3-1
    1(10)13)20(32)28-37(33,34
    )35-7-14-16(30)17(31)21(3
    6-14)29-9-27-15-18(23)25-
    8-26-19(15)29/h1-4,6,8-9,
    12,14,16-17,21,24,30-31H,
    5,7,22H2,(H,28,32)(H2,23,
    25,26)/t12-,14+,16+,17+,2
    1+/m0/s1;
    RQAVKMXDGHWLGD-BFNSABJLSA-N    		 c1ccc2c(c1)c(c[nH]2)CC(C(=O)NS(=O)(=O)OC
    C3C(C(C(O3)n4cnc5c4ncnc5N)O)O)N; O=C(NS(
    =O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C
    (N)Cc5c4ccccc4nc5; c1ccc2c(c1)c(c[nH]2)C
    [C@@H](C(=O)NS(=O)(=O)OC[C@@H]3[C@H]([C@
    H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)N; N[CH]
    (Cc1c[nH]c2ccccc12)C(=O)N[S](=O)(=O)OC[C
    H]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45;
    N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[S](=O)
    (=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cn
    c5c(N)ncnc45    		 5'-O-[(L-TRYPTOPHYLAMINO)SULFONYL]ADENOSINE
    46265
    WSB    		 2 C10 H17 N2 O14 P3 InChI=1S/C10H17N2O14P3/c1
    3-6-1-2-12(10(16)11-6)9-8
    (15)7(14)5(25-9)3-24-27(1
    7,18)4-28(19,20)26-29(21,
    22)23/h1-2,5,7-9,14-15H,3
    -4H2,(H,17,18)(H,19,20)(H
    ,11,13,16)(H2,21,22,23)/t
    5-,7-,8-,9-/m1/s1;
    UJLGWNDCUWVLAK-ZOQUXTDFSA-N    		 O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)C[P]
    (O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O; O[C
    @H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)
    C[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O;
    C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(CP(
    =O)(O)OP(=O)(O)O)O)O)O; O=P(O)(O)OP(=O)(
    O)CP(=O)(O)OCC1OC(N2C=CC(=O)NC2=O)C(O)C1
    O; C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H](
    [C@H](O2)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O
    )O    		 5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]uridine
    46266
    WSD
    CHEMBL402134
    ZINC000029128568    		 4 C10 H13 N5 O2 InChI=1S/C10H13N5O2/c1-4(
    16)6-10(2,3)15-7-5(12-6)8
    (17)14-9(11)13-7/h1-3H3,(
    H4,11,13,14,15,17);
    WLVJPLIOOQQZAE-UHFFFAOYSA-N    		 CC(=O)C1=NC2=C(NC1(C)C)N=C(NC2=O)N; CC(=
    O)C1=NC2=C(NC1(C)C)N=C(N)NC2=O; O=C2NC(=
    NC1=C2N=C(C(=O)C)C(N1)(C)C)N    		 6-acetyl-2-amino-7,7-dimethyl-7,8-dihydropteridin-4(3H)-one
    46267
    WSF    		 3 C26 H51 O8 P InChI=1S/C26H51O8P/c1-5-7
    -9-11-12-14-15-17-25(27)3
    1-21-24(34-26(28)18-16-13
    -10-8-6-2)22-33-35(29,30)
    32-20-19-23(3)4/h23-24H,5
    -22H2,1-4H3,(H,29,30)/t24
    -/m1/s1;
    IMPGTAQAVHSDIP-XMMPIXPASA-N    		 CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCC(C)C
    )OC(=O)CCCCCCC; CCCCCCCCCC(=O)OC[CH](CO[
    P](O)(=O)OCCC(C)C)OC(=O)CCCCCCC; CCCCCCC
    CCC(=O)OC[C@H](CO[P](O)(=O)OCCC(C)C)OC(=
    O)CCCCCCC; CCCCCCCCCC(=O)OCC(COP(=O)(O)O
    CCC(C)C)OC(=O)CCCCCCC; O=C(OC(COP(O)(=O)
    OCCC(C)C)COC(=O)CCCCCCCCC)CCCCCCC    		 (2R)-3-{[(S)-hydroxy(3-methylbutoxy)phosphoryl]oxy}-2-(octanoyloxy)propyl decanoate
    46268
    WSG
    CHEMBL5497547
    ZINC000037501556    		 1 C12 H12 F N3 O InChI=1S/C12H12FN3O/c1-2-
    16-8-11(7-14-16)15-12(17)
    9-3-5-10(13)6-4-9/h3-8H,2
    H2,1H3,(H,15,17);
    OBDJLTJVFBLJIR-UHFFFAOYSA-N    		 CCn1cc(NC(=O)c2ccc(F)cc2)cn1; n2(CC)ncc(
    NC(=O)c1ccc(cc1)F)c2; CCn1cc(cn1)NC(=O)c
    2ccc(cc2)F    		 N-(1-ethyl-1H-pyrazol-4-yl)-4-fluorobenzamide
    46269
    WSH
    CHEMBL1738926
    ZINC000034195842    		 6 C25 H21 N5 O2 InChI=1S/C25H21N5O2/c1-17
    -28-29-24-23(27-25(31)32-
    16-18-10-4-2-5-11-18)26-2
    2(19-12-6-3-7-13-19)20-14
    -8-9-15-21(20)30(17)24/h2
    -15,23H,16H2,1H3,(H,27,31
    )/t23-/m0/s1;
    TUWDLUFFAHHNEF-QHCPKHFHSA-N    		 Cc1nnc2n1-c3ccccc3C(=NC2NC(=O)OCc4ccccc4
    )c5ccccc5; Cc1nnc2[CH](NC(=O)OCc3ccccc3)
    N=C(c4ccccc4)c5ccccc5n12; Cc1nnc2[C@H](N
    C(=O)OCc3ccccc3)N=C(c4ccccc4)c5ccccc5n12
    ; Cc1nnc2n1-c3ccccc3C(=N[C@H]2NC(=O)OCc4
    ccccc4)c5ccccc5; O=C(OCc1ccccc1)NC4N=C(c
    2ccccc2n3c4nnc3C)c5ccccc5    		 BENZYL [(4R)-1-METHYL-6-PHENYL-4H-[1,2,4]TRIAZOLO[4,3-A][1,4]BENZODIAZEPIN-4-YL]CARBAMATE
    46270
    WSI
    CHEMBL5556908    		 1 C20 H15 Cl N2 O5 S InChI=1S/C20H15ClN2O5S/c2
    1-14-8-10-15(11-9-14)22-1
    9(24)13-4-3-5-16(12-13)29
    (27,28)23-18-7-2-1-6-17(1
    8)20(25)26/h1-12,23H,(H,2
    2,24)(H,25,26);
    VFTDTUYAXCTQQQ-UHFFFAOYSA-N    		 c1ccc(c(c1)C(=O)O)NS(=O)(=O)c2cccc(c2)C(
    =O)Nc3ccc(cc3)Cl; OC(=O)c1ccccc1N[S](=O)
    (=O)c2cccc(c2)C(=O)Nc3ccc(Cl)cc3    		 2-[[3-[(4-chlorophenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid
    46271
    WSJ
    CHEMBL1525092
    ZINC000000340466    		 1 C12 H15 N3 O3 S InChI=1S/C12H15N3O3S/c1-9
    -11(13-19(3,17)18)12(16)1
    5(14(9)2)10-7-5-4-6-8-10/
    h4-8,13H,1-3H3;
    BDOBGHXBYQIIGP-UHFFFAOYSA-N    		 CC1=C(C(=O)N(N1C)c2ccccc2)NS(=O)(=O)C; N
    1(C(C)=C(NS(=O)(=O)C)C(N1c2ccccc2)=O)C;
    CN1N(C(=O)C(=C1C)N[S](C)(=O)=O)c2ccccc2    		 N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methanesulfonamide
    46272
    WSK
    CHEMBL411084
    DB01731
    ZINC000000626528    		 1 C17 H18 Br2 N2 O InChI=1S/C17H18Br2N2O/c1-
    20(2)9-13(22)10-21-16-5-3
    -11(18)7-14(16)15-8-12(19
    )4-6-17(15)21/h3-8,13,22H
    ,9-10H2,1-2H3/t13-/m0/s1;
    XUBJEDZHBUPBKL-ZDUSSCGKSA-N    		 CN(C)CC(Cn1c2ccc(cc2c3c1ccc(c3)Br)Br)O;
    CN(C)C[CH](O)Cn1c2ccc(Br)cc2c3cc(Br)ccc1
    3; CN(C)C[C@H](O)Cn1c2ccc(Br)cc2c3cc(Br)
    ccc13; CN(C)C[C@@H](Cn1c2ccc(cc2c3c1ccc(
    c3)Br)Br)O; Brc3cc2c1cc(Br)ccc1n(c2cc3)C
    C(O)CN(C)C    		 (2S)-1-(3,6-DIBROMO-9H-CARBAZOL-9-YL)-3-(DIMETHYLAMINO)PROPAN-2-OL;
    (S)-WISKOSTATIN
    46273
    WSL
    CHEMBL5396132    		 1 C15 H14 Cl F N6 O2 InChI=1S/C15H14ClFN6O2/c1
    6-10-5-13(17)15(19-6-10)2
    5-12-3-1-9(2-4-12)14-20-2
    2-23(21-14)7-11(18)8-24/h
    1-6,11,24H,7-8,18H2/t11-/
    m0/s1;
    VPYZGXYQYYTKOV-NSHDSACASA-N    		 N[C@H](CO)Cn1nnc(n1)c2ccc(Oc3ncc(Cl)cc3F
    )cc2; c1cc(ccc1c2nnn(n2)CC(CO)N)Oc3c(cc(
    cn3)Cl)F; N[CH](CO)Cn1nnc(n1)c2ccc(Oc3nc
    c(Cl)cc3F)cc2; c1cc(ccc1c2nnn(n2)C[C@@H]
    (CO)N)Oc3c(cc(cn3)Cl)F    		 (2S)-2-azanyl-3-[5-[4-(5-chloranyl-3-fluoranyl-pyridin-2-yl)oxyphenyl]-1,2,3,4-tetrazol-2-yl]propan-1-ol
    46274
    WSM
    ZINC000011568785    		 1 C11 H14 N2 O2 InChI=1S/C11H14N2O2/c12-6
    -3-7-13-9-4-1-2-5-10(9)15
    -8-11(13)14/h1-2,4-5H,3,6
    -8,12H2;
    HKOUXYKBIBMSMY-UHFFFAOYSA-N    		 c1ccc2c(c1)N(C(=O)CO2)CCCN; NCCCN1C(=O)C
    Oc2ccccc12; NCCCN2c1c(cccc1)OCC2=O    		 4-(3-aminopropyl)-2H-1,4-benzoxazin-3(4H)-one
    46275
    WSN    		 20 C26 H28 F2 N4 O4 InChI=1S/C26H28F2N4O4/c27
    -18-6-3-16(21(28)12-18)15
    -36-20-7-4-17(5-8-20)26(9
    -10-26)25(35)32-11-1-2-22
    (32)24(34)31-19(14-29)13-
    23(30)33/h3-8,12,14,19,22
    ,29H,1-2,9-11,13,15H2,(H2
    ,30,33)(H,31,34)/b29-14-/
    t19-,22-/m0/s1;
    UTRUAJSKSGNHPD-DIJIZMSBSA-N    		 O=C(NC(C=N)CC(N)=O)C1CCCN1C(=O)C1(CC1)c1
    ccc(OCc2ccc(F)cc2F)cc1; c1cc(ccc1C2(CC2)
    C(=O)N3CCCC3C(=O)NC(CC(=O)N)C=N)OCc4ccc(
    cc4F)F; NC(=O)C[C@@H](NC(=O)[C@@H]1CCCN1
    C(=O)C2(CC2)c3ccc(OCc4ccc(F)cc4F)cc3)C=N
    ; [H]/N=C\[C@H](CC(=O)N)NC(=O)[C@@H]1CCC
    N1C(=O)C2(CC2)c3ccc(cc3)OCc4ccc(cc4F)F;
    NC(=O)C[CH](NC(=O)[CH]1CCCN1C(=O)C2(CC2)
    c3ccc(OCc4ccc(F)cc4F)cc3)C=N    		 N-[(2R)-4-amino-1-imino-4-oxobutan-2-yl]-1-(1-{4-[(2,4-difluorophenyl)methoxy]phenyl}cyclopropane-1-carbonyl)-L-prolinamide
    46276
    WSO
    CHEMBL5277255    		 2 C27 H36 N4 O3 InChI=1S/C27H36N4O3/c1-9-
    10-18(3)34-23-14-12-20(27
    (5,6)7)16-21(23)28-26(32)
    25-19(4)31(30-29-25)22-15
    -17(2)11-13-24(22)33-8/h1
    1-16,18H,9-10H2,1-8H3,(H,
    28,32)/t18-/m0/s1;
    UOXKTTLWMUQDFC-SFHVURJKSA-N    		 CCC[CH](C)Oc1ccc(cc1NC(=O)c2nnn(c2C)c3cc
    (C)ccc3OC)C(C)(C)C; CC(C)(C)c1cc(NC(=O)c
    2nnn(c3cc(C)ccc3OC)c2C)c(OC(C)CCC)cc1; C
    CC[C@H](C)Oc1ccc(cc1NC(=O)c2c(n(nn2)c3cc
    (ccc3OC)C)C)C(C)(C)C; CCC[C@H](C)Oc1ccc(
    cc1NC(=O)c2nnn(c2C)c3cc(C)ccc3OC)C(C)(C)
    C; CCCC(C)Oc1ccc(cc1NC(=O)c2c(n(nn2)c3cc
    (ccc3OC)C)C)C(C)(C)C    		 (1P)-N-(5-tert-butyl-2-{[(2S)-pentan-2-yl]oxy}phenyl)-1-(2-methoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
    46277
    WSP    		 5 C13 H21 N O2 InChI=1S/C13H21NO2/c1-11-
    12(6-4-8-14-11)5-2-3-7-13
    (12)15-9-10-16-13/h2-10H2
    ,1H3/t12-/m0/s1;
    NFGZUBPFTHPCRY-LBPRGKRZSA-N    		 CC1=NCCCC12CCCCC23OCCO3; CC1=NCCC[C@@]12
    CCCCC23OCCO3; CC1=NCCC[C]12CCCCC23OCCO3    		 Spiroimine (-)-4 S;
    (6~{S})-7-methyl-1,4-dioxa-8-azadispiro[4.0.5^{6}.4^{5}]pentadec-7-ene;
    (S)-(-)-Spiroimine
    46278
    WSQ    		 0 Mo8 O28 InChI=1S/8Mo.28O/q;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;4*
    +1;2*+2;
    SDHAQKDVRMJJGZ-UHFFFAOYSA-N    		 O=[Mo]12(=O)(=O)O[Mo]34(=O)(=O)[O+]1[Mo]
    567(=O)[O+]2[Mo]89(=O)(=O)[O+2]51[Mo]2(=
    O)(=O)(O8)O[Mo]5(=O)(=O)(=O)[O+]2[Mo]11(
    =O)([O+2]36[Mo](=O)(=O)([O+]51)(O4)O7)O9
    ; O=[Mo]1234O[Mo]56(=O)(=O)O[Mo]78(=O)(=
    O)O[Mo](=O)(=O)(=O)([O+]1[Mo]9%10(=O)(=O
    )O[Mo]%11%12(=O)([O+]5[Mo]%13(=O)(=O)(=O
    )O[Mo](=O)(=O)(O9)([O+]%11%13)[O++]2%10%
    12)[O++]367)[O+]48    		 OCTAMOLYBDATE
    46279
    WSR    		 16 C25 H41 F O5 S InChI=1S/C25H41FO5S/c1-16
    (4-6-18(27)15-26)21-8-9-2
    2-20-7-5-17-14-19(31-32(2
    8,29)30)10-12-24(17,2)23(
    20)11-13-25(21,22)3/h16-1
    7,19-23H,4-15H2,1-3H3,(H,
    28,29,30)/t16-,17-,19-,20
    +,21-,22+,23+,24+,25-/m1/
    s1;
    MVPISWRWXKQVBV-CIQXVCGBSA-N    		 C[CH](CCC(=O)CF)[CH]1CC[CH]2[CH]3CC[CH]4
    C[CH](CC[C]4(C)[CH]3CC[C]12C)O[S](O)(=O)
    =O; CC(CCC(=O)CF)C1CCC2C1(CCC3C2CCC4C3(C
    CC(C4)OS(=O)(=O)O)C)C; C[C@H](CCC(=O)CF)
    [C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC
    [C@]4(C)[C@H]3CC[C@]12C)O[S](O)(=O)=O; C
    [C@H](CCC(=O)CF)[C@H]1CC[C@@H]2[C@@]1(CC
    [C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS
    (=O)(=O)O)C)C; FCC(=O)CCC(C)C1CCC2C3CCC4
    CC(CCC4(C)C3CCC12C)OS(=O)(=O)O    		 (1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-1-[(2R)-6-fluoro-5-oxohexan-2-yl]-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-7-yl hydrogen sulfate (non-preferred name)
    46280
    WSS
    ZINC000085546476    		 29 C44 H85 N O8 P InChI=1S/C44H84NO8P/c1-6-
    8-10-12-14-16-18-20-22-24
    -26-28-30-32-34-36-43(46)
    50-40-42(41-52-54(48,49)5
    1-39-38-45(3,4)5)53-44(47
    )37-35-33-31-29-27-25-23-
    21-19-17-15-13-11-9-7-2/h
    20-23,42H,6-19,24-41H2,1-
    5H3/p+1/b22-20+,23-21-/t4
    2-/m1/s1;
    SNKAWJBJQDLSFF-TWROKUQOSA-O    		 CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC
    [N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC; C(
    OP(=O)(O)OCC[N+](C)(C)C)C(COC(=O)CCCCCCC
    [C@H]=CCCCCCCCC)OC(CCCCCCC[C@H]=CCCCCCCC
    C)=O; CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](C
    OP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=
    C\CCCCCCCC; CCCCCCCCC=CCCCCCCCC(=O)OC[CH
    ](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCC
    CCC=CCCCCCCCC; CCCCCCCC\C=C\CCCCCCCC(=O)
    OC[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O
    )CCCCCCC\C=C/CCCCCCCC    		 tri(methyl)-[2-[[(2~{R})-2-[(~{Z})-octadec-9-enoyl]oxy-3-[(~{E})-1-oxidanylideneoctadec-9-enoxy]propoxy]-oxidanyl-phosphoryl]oxyethyl]azanium
    46281
    WST
    DB08737
    ZINC000014972418    		 2 C18 H18 O3 InChI=1S/C18H18O3/c19-12-
    9-7-11(8-10-12)18-14-4-1-
    3-13(14)17-15(20)5-2-6-16
    (17)21-18/h2,5-10,13-14,1
    8-20H,1,3-4H2/t13-,14+,18
    +/m1/s1;
    FSYFYSFYUHBIHE-GLJUWKHASA-N    		 Oc1ccc(cc1)C4Oc2c(c(O)ccc2)C3CCCC34; c1c
    c(c2c(c1)O[C@H]([C@@H]3[C@H]2CCC3)c4ccc(
    cc4)O)O; Oc1ccc(cc1)[C@@H]2Oc3cccc(O)c3[
    C@@H]4CCC[C@H]24; Oc1ccc(cc1)[CH]2Oc3ccc
    c(O)c3[CH]4CCC[CH]24; c1cc(c2c(c1)OC(C3C
    2CCC3)c4ccc(cc4)O)O    		 (3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-9-OL
    46282
    WSV    		 1 C23 H23 N5 O4 InChI=1S/C23H23N5O4/c1-28
    (22(29)10-24)13-15-5-3-4-
    6-17(15)21-12-26-23(32-21
    )27-16-7-8-18(19(9-16)30-
    2)20-11-25-14-31-20/h3-9,
    11-12,14H,10,13,24H2,1-2H
    3,(H,26,27);
    QYCMGEUJGWHGNW-UHFFFAOYSA-N    		 COc1cc(Nc2oc(cn2)c3ccccc3CN(C)C(=O)CN)cc
    c1c4ocnc4; CN(Cc1ccccc1c2cnc(o2)Nc3ccc(c
    (c3)OC)c4cnco4)C(=O)CN    		 2-azanyl-~{N}-[[2-[2-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]amino]-1,3-oxazol-5-yl]phenyl]methyl]-~{N}-methyl-ethanamide
    46283
    WSW    		 2 C25 H30 N4 O6 S InChI=1S/C25H30N4O6S/c1-3
    6(34,35)20-10-18(21-6-3-7
    -27-28-21)9-19(11-20)26-1
    2-16-4-2-5-17(8-16)13-29-
    14-23(31)25(33)24(32)22(2
    9)15-30/h2-11,22-26,30-33
    H,12-15H2,1H3/t22-,23+,24
    -,25-/m1/s1;
    ITFAXCBRKSPWOG-ZFFYZDHPSA-N    		 CS(=O)(=O)c1cc(cc(c1)NCc2cccc(c2)CN3CC(C
    (C(C3CO)O)O)O)c4cccnn4; CS(=O)(=O)c1cc(c
    c(c1)NCc2cccc(c2)CN3C[C@@H]([C@H]([C@@H]
    ([C@H]3CO)O)O)O)c4cccnn4; C[S](=O)(=O)c1
    cc(NCc2cccc(CN3C[C@H](O)[C@@H](O)[C@H](O
    )[C@H]3CO)c2)cc(c1)c4cccnn4; CS(=O)(=O)c
    1cc(cc(c1)NCc1cc(CN2CC(O)C(O)C(O)C2CO)cc
    c1)c1cccnn1; C[S](=O)(=O)c1cc(NCc2cccc(C
    N3C[CH](O)[CH](O)[CH](O)[CH]3CO)c2)cc(c1
    )c4cccnn4    		 (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{[3-({[(5M)-3-(methanesulfonyl)-5-(pyridazin-3-yl)phenyl]amino}methyl)phenyl]methyl}piperidine-3,4,5-triol
    46284
    WSX    		 4 C28 H38 N4 O4 InChI=1S/C28H38N4O4/c1-9-
    11-20(10-2)36-24-14-12-19
    (28(4,5)6)16-22(24)29-27(
    33)26-18(3)32(31-30-26)23
    -17-21(34-7)13-15-25(23)3
    5-8/h12-17,20H,9-11H2,1-8
    H3,(H,29,33)/t20-/m0/s1;
    HPFQSDGKIYUBEE-FQEVSTJZSA-N    		 CC(C)(C)c1cc(NC(=O)c2nnn(c3cc(ccc3OC)OC)
    c2C)c(OC(CC)CCC)cc1; CCC[CH](CC)Oc1ccc(c
    c1NC(=O)c2nnn(c2C)c3cc(OC)ccc3OC)C(C)(C)
    C; CCC[C@H](CC)Oc1ccc(cc1NC(=O)c2c(n(nn2
    )c3cc(ccc3OC)OC)C)C(C)(C)C; CCC[C@H](CC)
    Oc1ccc(cc1NC(=O)c2nnn(c2C)c3cc(OC)ccc3OC
    )C(C)(C)C; CCCC(CC)Oc1ccc(cc1NC(=O)c2c(n
    (nn2)c3cc(ccc3OC)OC)C)C(C)(C)C    		 (1P)-N-(5-tert-butyl-2-{[(3S)-hexan-3-yl]oxy}phenyl)-1-(2,5-dimethoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
    46285
    WSY
    ZINC000000818919    		 1 C7 H11 N3 O2 InChI=1S/C7H11N3O2/c1-5-8
    -6(2)10(9-5)4-3-7(11)12/h
    3-4H2,1-2H3,(H,11,12);
    ZEQPXXPPGJVSJN-UHFFFAOYSA-N    		 n1(CCC(=O)O)c(C)nc(n1)C; Cc1nn(CCC(O)=O)
    c(C)n1; Cc1nc(n(n1)CCC(=O)O)C    		 3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propanoic acid
    46286
    WT0
    CHEMBL5417567    		 2 C21 H27 Br N2 O6 S InChI=1S/C21H27BrN2O6S/c1
    -31(29,30)17-7-15(22)6-16
    (8-17)23-9-13-3-2-4-14(5-
    13)10-24-11-19(26)21(28)2
    0(27)18(24)12-25/h2-8,18-
    21,23,25-28H,9-12H2,1H3/t
    18-,19+,20-,21-/m1/s1;
    MEVZWRPYGMTMRS-PLACYPQZSA-N    		 CS(=O)(=O)c1cc(cc(Br)c1)NCc1cc(CN2CC(O)C
    (O)C(O)C2CO)ccc1; CS(=O)(=O)c1cc(cc(c1)B
    r)NCc2cccc(c2)CN3CC(C(C(C3CO)O)O)O; C[S]
    (=O)(=O)c1cc(Br)cc(NCc2cccc(CN3C[C@H](O)
    [C@@H](O)[C@H](O)[C@H]3CO)c2)c1; CS(=O)(
    =O)c1cc(cc(c1)Br)NCc2cccc(c2)CN3C[C@@H](
    [C@H]([C@@H]([C@H]3CO)O)O)O; C[S](=O)(=O
    )c1cc(Br)cc(NCc2cccc(CN3C[CH](O)[CH](O)[
    CH](O)[CH]3CO)c2)c1    		 (2R,3R,4R,5S)-1-[(3-{[3-bromo-5-(methanesulfonyl)anilino]methyl}phenyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
    46287
    WT1    		 2 C29 H40 N4 O5 InChI=1S/C29H40N4O5/c1-10
    -12-20(11-2)38-23-14-13-1
    9(29(4,5)6)15-21(23)30-28
    (34)27-18(3)33(32-31-27)2
    2-16-25(36-8)26(37-9)17-2
    4(22)35-7/h13-17,20H,10-1
    2H2,1-9H3,(H,30,34)/t20-/
    m0/s1;
    YFTNXUROGXJXND-FQEVSTJZSA-N    		 CC(C)(C)c1cc(NC(=O)c2nnn(c3cc(OC)c(cc3OC
    )OC)c2C)c(OC(CC)CCC)cc1; CCC[C@H](CC)Oc1
    ccc(cc1NC(=O)c2c(n(nn2)c3cc(c(cc3OC)OC)O
    C)C)C(C)(C)C; CCC[C@H](CC)Oc1ccc(cc1NC(=
    O)c2nnn(c2C)c3cc(OC)c(OC)cc3OC)C(C)(C)C;
    CCCC(CC)Oc1ccc(cc1NC(=O)c2c(n(nn2)c3cc(
    c(cc3OC)OC)OC)C)C(C)(C)C; CCC[CH](CC)Oc1
    ccc(cc1NC(=O)c2nnn(c2C)c3cc(OC)c(OC)cc3O
    C)C(C)(C)C    		 (1P)-N-(5-tert-butyl-2-{[(3S)-hexan-3-yl]oxy}phenyl)-5-methyl-1-(2,4,5-trimethoxyphenyl)-1H-1,2,3-triazole-4-carboxamide
    46288
    WT2
    ZINC000263620614    		 2 C7 H13 N3 O3 InChI=1S/C7H13N3O3/c8-5(7
    (12)13)2-1-3-10-6(9)4-11/
    h4-5H,1-3,8H2,(H2,9,10)(H
    ,12,13)/t5-/m0/s1;
    JPSGSOHVMKIFBG-YFKPBYRVSA-N    		 N[CH](CCCNC(=N)C=O)C(O)=O; N[C@@H](CCCNC
    (=N)C=O)C(O)=O; O=C(O)C(N)CCCNC(=[N@H])C
    =O; C(C[C@@H](C(=O)O)N)CNC(=N)C=O; C(CC(
    C(=O)O)N)CNC(=N)C=O    		 (S)-2-AMINO-5-(2-OXOACETIMIDAMIDO)PENTANOIC ACID
    46289
    WT3
    CHEMBL5565547    		 1 C20 H20 F N5 O3 S InChI=1S/C20H20FN5O3S/c1-
    29-18-10-13(6-7-17(18)21)
    16-12-23-20-25-14-4-2-5-1
    5(11-14)30(27,28)24-9-3-8
    -22-19(16)26-20/h2,4-7,10
    -12,24H,3,8-9H2,1H3,(H2,2
    2,23,25,26);
    QPDPAWXTOAVKLC-UHFFFAOYSA-N    		 COc1cc(ccc1F)c2cnc3nc2NCCCNS(=O)(=O)c4cc
    cc(c4)N3; COc1cc(ccc1F)c2cnc3Nc4cccc(c4)
    [S](=O)(=O)NCCCNc2n3    		 6-(4-fluoranyl-3-methoxy-phenyl)-13$l^{6}-thia-2,4,8,12,19-pentazatricyclo[12.3.1.1^{3,7}]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide
    46290
    WT4
    ZINC000098209591    		 1 C14 H25 N3 O6 S2 InChI=1S/C14H25N3O6S2/c1-
    25-7-10(14(22)23)17-12(19
    )9(5-6-24)16-11(18)4-2-3-
    8(15)13(20)21/h8-10,24H,2
    -7,15H2,1H3,(H,16,18)(H,1
    7,19)(H,20,21)(H,22,23)/t
    8-,9-,10+/m0/s1;
    QPRNCXQXRPJRSM-LPEHRKFASA-N    		 CSC[C@H](C(=O)O)NC(=O)[C@H](CCS)NC(=O)CC
    C[C@@H](C(=O)O)N; O=C(NC(C(=O)O)CSC)C(NC
    (=O)CCCC(C(=O)O)N)CCS; CSC[CH](NC(=O)[CH
    ](CCS)NC(=O)CCC[CH](N)C(O)=O)C(O)=O; CSC
    C(C(=O)O)NC(=O)C(CCS)NC(=O)CCCC(C(=O)O)N
    ; CSC[C@@H](NC(=O)[C@H](CCS)NC(=O)CCC[C@
    H](N)C(O)=O)C(O)=O    		 N-[(5S)-5-amino-5-carboxypentanoyl]-L-homocysteyl-S-methyl-D-cysteine
    46291
    WT5
    CHEMBL5425692    		 3 C24 H30 N4 O4 InChI=1S/C24H30N4O4/c1-15
    -8-16(20-6-3-7-25-20)10-1
    9(9-15)26-11-17-4-2-5-18(
    27-17)12-28-13-22(30)24(3
    2)23(31)21(28)14-29/h2-10
    ,21-26,29-32H,11-14H2,1H3
    /t21-,22+,23-,24-/m1/s1;
    FVGKDBDETCVPLQ-UEQSERJNSA-N    		 Cc1cc(cc(c1)NCc2cccc(n2)CN3C[C@@H]([C@H]
    ([C@@H]([C@H]3CO)O)O)O)c4ccc[nH]4; Cc1cc
    (NCc2cccc(CN3C[C@H](O)[C@@H](O)[C@H](O)[
    C@H]3CO)n2)cc(c1)c4[nH]ccc4; Cc1cc(cc(c1
    )NCc2cccc(n2)CN3CC(C(C(C3CO)O)O)O)c4ccc[
    nH]4; Cc1cc(NCc2cccc(CN3C[CH](O)[CH](O)[
    CH](O)[CH]3CO)n2)cc(c1)c4[nH]ccc4; Cc1cc
    (cc(c1)c1ccc[NH]1)NCc1nc(CN2CC(O)C(O)C(O
    )C2CO)ccc1    		 (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{[6-({[(5M)-3-methyl-5-(1H-pyrrol-2-yl)phenyl]amino}methyl)pyridin-2-yl]methyl}piperidine-3,4,5-triol
    46292
    WT6
    CHEMBL2086473
    ZINC000035160102    		 4 C13 H16 N2 O3 S InChI=1S/C13H16N2O3S/c1-2
    -13(16)14-11-5-7-12(8-6-1
    1)19(17,18)15-9-3-4-10-15
    /h2,5-8H,1,3-4,9-10H2,(H,
    14,16);
    YWRDIVXHYHFOLT-UHFFFAOYSA-N    		 C=CC(=O)Nc1ccc(cc1)[S](=O)(=O)N2CCCC2; C
    =CC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCCC2    		 ~{N}-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
    46293
    WT7    		 3 C14 H22 N5 O7 P InChI=1S/C14H22N5O7P/c1-2
    -3-4-24-27(22,23)25-5-8-1
    0(20)11(21)14(26-8)19-7-1
    8-9-12(15)16-6-17-13(9)19
    /h6-8,10-11,14,20-21H,2-5
    H2,1H3,(H,22,23)(H2,15,16
    ,17)/t8-,10-,11-,14-/m1/s
    1;
    VOMQEXIAZJZJAB-IDTAVKCVSA-N    		 CCCCO[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1
    O)n2cnc3c(N)ncnc23; C1(C(C(C(O1)n3cnc2c(
    N)ncnc23)O)O)COP(OCCCC)(=O)O; CCCCOP(=O)
    (O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3
    c2ncnc3N)O)O; CCCCOP(=O)(O)OCC1C(C(C(O1)
    n2cnc3c2ncnc3N)O)O; CCCCO[P](O)(=O)OC[C@
    H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncn
    c23    		 5'-O-[(S)-butoxy(hydroxy)phosphoryl]adenosine
    46294
    WT8    		 0 C13 H23 N3 O7 InChI=1S/C13H23N3O7/c1-5(
    17)9(16-7(3)18)11-10(15-6
    (2)14)8(19)4-13(22,23-11)
    12(20)21/h5,8-11,17,19,22
    H,4H2,1-3H3,(H2,14,15)(H,
    16,18)(H,20,21)/t5-,8-,9-
    ,10-,11-,13+/m0/s1;
    GEBKXROHYJDJCX-RDDKKDHWSA-N    		 C[CH](O)[CH](NC(C)=O)[CH]1O[C](O)(C[CH](
    O)[CH]1NC(C)=N)C(O)=O; [H]/N=C(/C)\NC1C(
    CC(OC1C(C(C)O)NC(=O)C)(C(=O)O)O)O; C[C@H
    ](O)[C@H](NC(C)=O)[C@@H]1O[C@](O)(C[C@H]
    (O)[C@@H]1NC(C)=N)C(O)=O; CC(C(C1C(C(CC(
    O1)(C(=O)O)O)O)NC(=N)C)NC(=O)C)O    		 7-Acetamido-5-acetimidoyl-3,5,7,9-tetradeoxy-L-glycero-L-manno-nonulosonic aci
    46295
    WTA    		 13 C12 H18 N5 O7 P InChI=1S/C12H18N5O7P/c1-2
    -22-25(20,21)23-3-6-8(18)
    9(19)12(24-6)17-5-16-7-10
    (13)14-4-15-11(7)17/h4-6,
    8-9,12,18-19H,2-3H2,1H3,(
    H,20,21)(H2,13,14,15)/t6-
    ,8-,9-,12-/m1/s1;
    MXYRBUKSSSUFQO-WOUKDFQISA-N    		 CCOP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O
    )O; CCO[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH
    ]1O)n2cnc3c(N)ncnc23; CCO[P](O)(=O)OC[C@
    H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncn
    c23; CCOP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@
    @H](O1)n2cnc3c2ncnc3N)O)O; C1(C(C(O)C(CO
    P(O)(=O)OCC)O1)O)n2c3c(nc2)c(N)ncn3    		 5'-O-[(S)-ethoxy(hydroxy)phosphoryl]adenosine
    46296
    WTB    		 2 C21 H23 N3 O5 S InChI=1S/C21H23N3O5S/c1-3
    -20(25)22-15-9-11-18(12-1
    0-15)30(27,28)24-13-5-8-1
    9(24)21(26)23-16-6-4-7-17
    (14-16)29-2/h3-4,6-7,9-12
    ,14,19H,1,5,8,13H2,2H3,(H
    ,22,25)(H,23,26)/t19-/m0/
    s1;
    NFMLSESUYLVCKE-IBGZPJMESA-N    		 COc1cccc(c1)NC(=O)C2CCCN2S(=O)(=O)c3ccc(
    cc3)NC(=O)C=C; COc1cccc(NC(=O)[CH]2CCCN2
    [S](=O)(=O)c3ccc(NC(=O)C=C)cc3)c1; COc1c
    ccc(NC(=O)[C@@H]2CCCN2[S](=O)(=O)c3ccc(N
    C(=O)C=C)cc3)c1; COc1cccc(c1)NC(=O)[C@@H
    ]2CCCN2S(=O)(=O)c3ccc(cc3)NC(=O)C=C    		 (2~{S})-~{N}-(3-methoxyphenyl)-1-[4-(prop-2-enoylamino)phenyl]sulfonyl-pyrrolidine-2-carboxamide
    46297
    WTC
    CHEMBL572934
    ZINC000044713071    		 2 C17 H18 N4 O InChI=1S/C17H18N4O/c22-17
    -14-11-18-21(13-8-4-5-9-1
    3)16(14)19-15(20-17)10-12
    -6-2-1-3-7-12/h1-3,6-7,11
    ,13H,4-5,8-10H2,(H,19,20,
    22);
    FVOYQCUKGQGDKH-UHFFFAOYSA-N    		 O=C1NC(=Nc2n(ncc12)C3CCCC3)Cc4ccccc4; c1
    ccc(cc1)CC2=Nc3c(cnn3C4CCCC4)C(=O)N2; O=
    C1NC(=Nc2c1cnn2C3CCCC3)Cc4ccccc4    		 6-benzyl-1-cyclopentyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
    46298
    WTD    		 2 C20 H17 F2 N3 O5 InChI=1S/C20H17F2N3O5/c1-
    30-14-9-10(5-6-13(14)26)7
    -8-23-19(28)16-17(27)20(2
    9)25-18(24-16)15-11(21)3-
    2-4-12(15)22/h2-6,9,26-27
    H,7-8H2,1H3,(H,23,28)(H,2
    4,25,29);
    YORHGKVJYLNOPJ-UHFFFAOYSA-N    		 COc3cc(CCNC(C2=C(C(=O)N=C(c1c(cccc1F)F)N
    2)O)=O)ccc3O; COc1cc(ccc1O)CCNC(=O)C2=C(
    C(=O)N=C(N2)c3c(cccc3F)F)O; COc1cc(CCNC(
    =O)C2=C(O)C(=O)N=C(N2)c3c(F)cccc3F)ccc1O    		 2-(2,6-difluorophenyl)-5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-3,6-dihydropyrimidine-4-carboxamide
    46299
    WTE    		 2 C34 H42 F N3 O7 InChI=1S/C34H42FN3O7/c1-2
    2(2)17-29(31(39)36-27(20-
    28-9-6-15-43-28)19-25-14-
    16-44-33(25)41)37-32(40)3
    0(18-23-10-12-26(35)13-11
    -23)38-34(42)45-21-24-7-4
    -3-5-8-24/h3-5,7-8,10-13,
    19,22,27-30H,6,9,14-18,20
    -21H2,1-2H3,(H,36,39)(H,3
    7,40)(H,38,42)/b25-19-/t2
    7-,28+,29+,30+/m1/s1;
    MSFOIQNYTTYSCY-JIXKKDCZSA-N    		 CC(C)CC(C(=O)NC(CC1CCCO1)C=C2CCOC2=O)NC(
    =O)C(Cc3ccc(cc3)F)NC(=O)OCc4ccccc4; CC(C
    )C[C@@H](C(=O)N[C@@H](C[C@@H]1CCCO1)/C=C
    \2/CCOC2=O)NC(=O)[C@H](Cc3ccc(cc3)F)NC(=
    O)OCc4ccccc4; CC(C)C[CH](NC(=O)[CH](Cc1c
    cc(F)cc1)NC(=O)OCc2ccccc2)C(=O)N[CH](C[C
    H]3CCCO3)C=C4CCOC4=O; CC(C)C[C@H](NC(=O)
    [C@H](Cc1ccc(F)cc1)NC(=O)OCc2ccccc2)C(=O
    )N[C@@H](C[C@@H]3CCCO3)/C=C4/CCOC4=O; Fc
    1ccc(cc1)CC(NC(=O)OCc1ccccc1)C(=O)NC(CC(
    C)C)C(=O)NC(CC1CCCO1)\C=C1\CCOC1=O    		 N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-[(2S,3Z)-1-[(2S)-oxolan-2-yl]-3-(2-oxooxolan-3-ylidene)propan-2-yl]-L-leucinamide;
    GSK4365096A
    46300
    WTF
    CHEMBL4641320    		 8 C21 H22 F N3 O3 S2 InChI=1S/C21H22FN3O3S2/c1
    -3-30(27,28)19-7-5-4-6-16
    (19)20(26)25-11-10-24(13-
    14(25)2)21-23-17-9-8-15(2
    2)12-18(17)29-21/h4-9,12,
    14H,3,10-11,13H2,1-2H3/t1
    4-/m0/s1;
    UKQOLPNYRVPCBM-AWEZNQCLSA-N    		 CC[S](=O)(=O)c1ccccc1C(=O)N2CCN(C[C@@H]2
    C)c3sc4cc(F)ccc4n3; CCS(=O)(=O)c1ccccc1C
    (=O)N2CCN(CC2C)c3nc4ccc(cc4s3)F; CCS(=O)
    (=O)c4c(C(=O)N1C(CN(CC1)c2nc3c(s2)cc(cc3
    )F)C)cccc4; CC[S](=O)(=O)c1ccccc1C(=O)N2
    CCN(C[CH]2C)c3sc4cc(F)ccc4n3; CCS(=O)(=O
    )c1ccccc1C(=O)N2CCN(C[C@@H]2C)c3nc4ccc(c
    c4s3)F    		 [2-(ethylsulfonyl)phenyl][(2S)-4-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazin-1-yl]methanone
    46301
    WTG    		 1 C20 H18 F N3 O5 InChI=1S/C20H18FN3O5/c1-2
    9-15-10-11(6-7-14(15)25)8
    -9-22-19(27)16-17(26)20(2
    8)24-18(23-16)12-4-2-3-5-
    13(12)21/h2-7,10,25-26H,8
    -9H2,1H3,(H,22,27)(H,23,2
    4,28);
    HSBCFDIQFPZSGO-UHFFFAOYSA-N    		 COc1cc(ccc1O)CCNC(=O)C2=C(C(=O)N=C(N2)c3
    ccccc3F)O; COc1cc(CCNC(=O)C2=C(O)C(=O)N=
    C(N2)c3ccccc3F)ccc1O; c3c(c(OC)cc(CCNC(=
    O)C2=C(O)C(=O)N=C(c1c(cccc1)F)N2)c3)O    		 2-(2-fluorophenyl)-5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-3,6-dihydropyrimidine-4-carboxamide
    46302
    WTI
    CHEMBL602931
    ZINC000045386294    		 1 C18 H15 N3 O3 S InChI=1S/C18H15N3O3S/c19-
    17-13(10-1-3-11(4-2-10)18
    (20)22)7-12(8-21-17)16-15
    -14(9-25-16)23-5-6-24-15/
    h1-4,7-9H,5-6H2,(H2,19,21
    )(H2,20,22);
    AWUXFIAHZKNRJF-UHFFFAOYSA-N    		 c1cc(ccc1c2cc(cnc2N)c3c4c(cs3)OCCO4)C(=O
    )N; NC(=O)c1ccc(cc1)c2cc(cnc2N)c3scc4OCC
    Oc34; O=C(N)c1ccc(cc1)c4cc(c2scc3OCCOc23
    )cnc4N    		 4-[2-AMINO-5-(2,3-DIHYDROTHIENO[3,4-B][1,4]DIOXIN-5-YL)PYRIDIN-3-YL]BENZAMIDE
    46303
    WTJ
    CHEMBL598973
    ZINC000045365283    		 1 C16 H20 N4 O3 S InChI=1S/C16H20N4O3S/c1-2
    0(2)4-3-18-16(21)11-7-10(
    8-19-15(11)17)14-13-12(9-
    24-14)22-5-6-23-13/h7-9H,
    3-6H2,1-2H3,(H2,17,19)(H,
    18,21);
    XGNFTBBPLXKQQH-UHFFFAOYSA-N    		 CN(C)CCNC(=O)c1cc(cnc1N)c2c3c(cs2)OCCO3;
    CN(C)CCNC(=O)c1cc(cnc1N)c2scc3OCCOc23;
    O=C(NCCN(C)C)c3cc(c1scc2OCCOc12)cnc3N    		 2-AMINO-5-(2,3-DIHYDROTHIENO[3,4-B][1,4]DIOXIN-5-YL)-N-[2-(DIMETHYLAMINO)ETHYL]PYRIDINE-3-CARBOXAMIDE
    46304
    WTK
    ZINC000075139497    		 2 C14 H20 N2 O4 S InChI=1S/C14H20N2O4S/c1-3
    -14(17)15-11-6-7-13(12(10
    -11)20-2)21(18,19)16-8-4-
    5-9-16/h6-7,10H,3-5,8-9H2
    ,1-2H3,(H,15,17);
    AILXTTJHSNVSTA-UHFFFAOYSA-N    		 CCC(=O)Nc1ccc(c(c1)OC)S(=O)(=O)N2CCCC2;
    CCC(=O)Nc1ccc(c(OC)c1)[S](=O)(=O)N2CCCC2    		 ~{N}-(3-methoxy-4-pyrrolidin-1-ylsulfonyl-phenyl)propanamide;
    WT6
    46305
    WTM    		 1 C19 H17 F N4 O4 InChI=1S/C19H17FN4O4/c1-2
    8-14-10-11(6-8-21-14)7-9-
    22-18(26)15-16(25)19(27)2
    4-17(23-15)12-4-2-3-5-13(
    12)20/h2-6,8,10,25H,7,9H2
    ,1H3,(H,22,26)(H,23,24,27
    );
    UVUDZFBAAXHOBN-UHFFFAOYSA-N    		 COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)c3cccc
    c3F)ccn1; C=1(NC(=O)C(=C(N=1)C(=O)NCCc2c
    c(OC)ncc2)O)c3ccccc3F; COc1cc(ccn1)CCNC(
    =O)C2=C(C(=O)NC(=N2)c3ccccc3F)O    		 2-(2-fluorophenyl)-5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-1,6-dihydropyrimidine-4-carboxamide
    46306
    WTN
    CHEMBL5219789    		 1 C20 H25 N5 O4 S InChI=1S/C20H25N5O4S/c1-2
    1-14-10-25-19(29-11-14)17
    (9-22-25)30(27,28)24-20(2
    6)23-18-15-6-2-4-12(15)8-
    13-5-3-7-16(13)18/h8-9,14
    ,21H,2-7,10-11H2,1H3,(H2,
    23,24,26)/t14-/m0/s1;
    NDRARVKETDZHBS-AWEZNQCLSA-N    		 CNC1Cn2c(c(cn2)S(=O)(=O)NC(=O)Nc3c4c(cc5
    c3CCC5)CCC4)OC1; CN[CH]1COc2n(C1)ncc2[S]
    (=O)(=O)NC(=O)Nc3c4CCCc4cc5CCCc35; O=C(N
    c1c2CCCc2cc2CCCc21)NS(=O)(=O)c1cnn2CC(CO
    c12)NC; CN[C@@H]1COc2n(C1)ncc2[S](=O)(=O
    )NC(=O)Nc3c4CCCc4cc5CCCc35; CN[C@H]1Cn2c
    (c(cn2)S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)C
    CC4)OC1    		 (6S,8R)-N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoyl]-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide
    46307
    WTO    		 3 C15 H20 N2 O5 S InChI=1S/C15H20N2O5S/c1-3
    -14(18)16-11-6-8-12(9-7-1
    1)23(20,21)17-10-4-5-13(1
    7)15(19)22-2/h6-9,13H,3-5
    ,10H2,1-2H3,(H,16,18)/t13
    -/m0/s1;
    XUWWNCVLMRGMIO-ZDUSSCGKSA-N    		 CCC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCC[C@H]2C(
    =O)OC; CCC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCCC
    2C(=O)OC; CCC(=O)Nc1ccc(cc1)[S](=O)(=O)N
    2CCC[CH]2C(=O)OC; CCC(=O)Nc1ccc(cc1)[S](
    =O)(=O)N2CCC[C@H]2C(=O)OC    		 methyl (2~{S})-1-[4-(propanoylamino)phenyl]sulfonylpyrrolidine-2-carboxylate
    46308
    WTP
    CHEMBL3426891
    ZINC000223794853    		 2 C20 H27 Cl N6 O InChI=1S/C20H27ClN6O/c1-2
    6-8-10-27(11-9-26)16-6-4-
    15(5-7-16)24-20-23-14-18(
    21)19(25-20)22-13-17-3-2-
    12-28-17/h4-7,14,17H,2-3,
    8-13H2,1H3,(H2,22,23,24,2
    5)/t17-/m1/s1;
    MMJSYUQCKWEFRW-QGZVFWFLSA-N    		 CN1CCN(CC1)c2ccc(cc2)Nc3ncc(c(n3)NCC4CCC
    O4)Cl; CN1CCN(CC1)c2ccc(Nc3ncc(Cl)c(NC[C
    @H]4CCCO4)n3)cc2; c1(nc(ncc1Cl)Nc3ccc(N2
    CCN(C)CC2)cc3)NCC4OCCC4; CN1CCN(CC1)c2cc
    c(cc2)Nc3ncc(c(n3)NC[C@H]4CCCO4)Cl; CN1C
    CN(CC1)c2ccc(Nc3ncc(Cl)c(NC[CH]4CCCO4)n3
    )cc2    		 5-chloro-N~2~-[4-(4-methylpiperazin-1-yl)phenyl]-N~4~-{[(2R)-oxolan-2-yl]methyl}pyrimidine-2,4-diamine
    46309
    WTQ
    CHEMBL3086507
    ZINC000008576277    		 3 C5 H5 N O2 InChI=1S/C5H5NO2/c7-4-2-1
    -3-5(8)6-4/h1-3H,(H2,6,7,
    8);
    WLFXSECCHULRRO-UHFFFAOYSA-N    		 Oc1cccc(O)n1; c1cc(nc(c1)O)O pyridine-2,6-diol
    46310
    WTS
    CHEMBL27768
    ZINC000004096162    		 1 C28 H40 O8 InChI=1S/C28H40O8/c1-7-9-
    20(30)35-24-16(4)27(34)18
    (22-25(5,6)28(22,24)36-21
    (31)10-8-2)12-17(14-29)13
    -26(33)19(27)11-15(3)23(2
    6)32/h11-12,16,18-19,22,2
    4,29,33-34H,7-10,13-14H2,
    1-6H3/t16-,18+,19-,22-,24
    -,26-,27-,28-/m1/s1;
    BQJRUJTZSGYBEZ-YVQNUNKESA-N    		 CCCC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O
    )CO)C4C1(C4(C)C)OC(=O)CCC)O)C; CCCC(=O)O
    [C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@
    H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1(C4(C)C)O
    C(=O)CCC)O)C; CCCC(=O)O[C@@H]1[C@@H](C)[
    C@@]2(O)[C@@H](C=C(CO)C[C@@]3(O)[C@H]2C=
    C(C)C3=O)[C@@H]4C(C)(C)[C@]14OC(=O)CCC;
    CC4=CC1C(CC(CO)=CC2C1(O)C(C(C3(C2C3(C)C)
    OC(=O)CCC)OC(CCC)=O)C)(C4=O)O; CCCC(=O)O
    [CH]1[CH](C)[C]2(O)[CH](C=C(CO)C[C]3(O)[
    CH]2C=C(C)C3=O)[CH]4C(C)(C)[C]14OC(=O)CC
    C    		 Phorbol 12,13-dibutyrate;
    (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulene-9,9a-diyl dibutanoate
    46311
    WTT    		 2 C30 H28 F3 N3 O4 InChI=1S/C30H28F3N3O4/c31
    -30(32,33)40-25-12-3-20(4
    -13-25)16-34-29(39)26-18-
    36-17-24(11-14-27(36)35-2
    6)23-9-7-22(8-10-23)21-5-
    1-19(2-6-21)15-28(37)38/h
    3-4,7-14,17-19,21H,1-2,5-
    6,15-16H2,(H,34,39)(H,37,
    38)/t19-,21-;
    KFGSQOIWOCDWAS-XUTJKUGGSA-N    		 c1cc(ccc1CNC(=O)c2cn3cc(ccc3n2)c4ccc(cc4
    )C5CCC(CC5)CC(=O)O)OC(F)(F)F; OC(=O)C[C@
    H]1CC[C@@H](CC1)c2ccc(cc2)c3ccc4nc(cn4c3
    )C(=O)NCc5ccc(OC(F)(F)F)cc5; O=C(O)CC1CC
    C(CC1)c1ccc(cc1)c1ccc2nc(cn2c1)C(=O)NCc1
    ccc(OC(F)(F)F)cc1; OC(=O)C[CH]1CC[CH](CC
    1)c2ccc(cc2)c3ccc4nc(cn4c3)C(=O)NCc5ccc(
    OC(F)(F)F)cc5    		 [(1S,4r)-4-{4-[(4S)-2-({[4-(trifluoromethoxy)phenyl]methyl}carbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl}cyclohexyl]acetic acid
    46312
    WTU
    ZINC000000357499    		 2 C13 H18 N2 O3 S InChI=1S/C13H18N2O3S/c1-2
    -13(16)14-11-5-7-12(8-6-1
    1)19(17,18)15-9-3-4-10-15
    /h5-8H,2-4,9-10H2,1H3,(H,
    14,16);
    BUKVLOUZYWYDCR-UHFFFAOYSA-N    		 CCC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCCC2; CCC(
    =O)Nc1ccc(cc1)[S](=O)(=O)N2CCCC2    		 ~{N}-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide;
    WT6
    46313
    WTV    		 2 C34 H44 F N3 O7 InChI=1S/C34H44FN3O7/c1-2
    2(2)17-29(31(39)36-27(20-
    28-9-6-15-43-28)19-25-14-
    16-44-33(25)41)37-32(40)3
    0(18-23-10-12-26(35)13-11
    -23)38-34(42)45-21-24-7-4
    -3-5-8-24/h3-5,7-8,10-13,
    22,25,27-30H,6,9,14-21H2,
    1-2H3,(H,36,39)(H,37,40)(
    H,38,42)/t25-,27+,28+,29-
    ,30-/m0/s1;
    KTLVPXDSLURVFT-PAVWDGINSA-N    		 CC(C)C[C@@H](C(=O)N[C@H](C[C@@H]1CCOC1=O
    )C[C@H]2CCCO2)NC(=O)[C@H](Cc3ccc(cc3)F)N
    C(=O)OCc4ccccc4; Fc1ccc(cc1)CC(NC(=O)OCc
    1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CC1CCCO1)
    CC1CCOC1=O; CC(C)C[CH](NC(=O)[CH](Cc1ccc
    (F)cc1)NC(=O)OCc2ccccc2)C(=O)N[CH](C[CH]
    3CCCO3)C[CH]4CCOC4=O; CC(C)C[C@H](NC(=O)
    [C@H](Cc1ccc(F)cc1)NC(=O)OCc2ccccc2)C(=O
    )N[C@@H](C[C@H]3CCCO3)C[C@@H]4CCOC4=O; C
    C(C)CC(C(=O)NC(CC1CCOC1=O)CC2CCCO2)NC(=O
    )C(Cc3ccc(cc3)F)NC(=O)OCc4ccccc4    		 N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-{(2R)-1-[(2R)-oxolan-2-yl]-3-[(3R)-2-oxooxolan-3-yl]propan-2-yl}-L-leucinamide
    46314
    WTZ
    ZINC000001731112    		 1 C5 H10 O4 InChI=1S/C5H10O4/c1-3(6)5
    (2,9)4(7)8/h3,6,9H,1-2H3,
    (H,7,8)/t3-,5-/m1/s1;
    AOWPAWLEXIYETE-NQXXGFSBSA-N    		 C[C@H]([C@](C)(C(=O)O)O)O; CC(C(C)(C(=O)
    O)O)O; O=C(O)C(O)(C)C(O)C; C[CH](O)[C](C
    )(O)C(O)=O; C[C@@H](O)[C@@](C)(O)C(O)=O    		 (2R,3R)-2,3-Dihydroxy-2-methylbutanoic acid
    46315
    WU0
    CHEMBL66223    		 1 C20 H14 O4 InChI=1S/C20H14O4/c21-19(
    22)15-8-4-13(5-9-15)17-2-
    1-3-18(12-17)14-6-10-16(1
    1-7-14)20(23)24/h1-12H,(H
    ,21,22)(H,23,24);
    KFHMRRYUOBRPAA-UHFFFAOYSA-N    		 c1cc(cc(c1)c2ccc(cc2)C(=O)O)c3ccc(cc3)C(
    =O)O; OC(=O)c1ccc(cc1)c2cccc(c2)c3ccc(cc
    3)C(O)=O    		 4-[3-(4-carboxyphenyl)phenyl]benzoic acid;
    [1,1':3',1''-Terphenyl]-4,4''-dicarboxylic acid
    46316
    WU1
    CHEMBL4853072    		 2 C27 H31 Cl N4 O2 InChI=1S/C27H31ClN4O2/c1-
    17-26(18(2)34-31-17)20-13
    -14-32-25(16-20)30-23(27(
    32)29-21-7-5-4-6-8-21)11-
    9-19-10-12-24(33-3)22(28)
    15-19/h10,12-16,21,29H,4-
    9,11H2,1-3H3;
    NZXSWCLCRDCHGN-UHFFFAOYSA-N    		 Cc1c(c(on1)C)c2ccn3c(c2)nc(c3NC4CCCCC4)C
    Cc5ccc(c(c5)Cl)OC; COc1ccc(CCc2nc3cc(ccn
    3c2NC4CCCCC4)c5c(C)onc5C)cc1Cl    		 2-[2-(3-chloranyl-4-methoxy-phenyl)ethyl]-~{N}-cyclohexyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-3-amine
    46317
    WU2    		 6 C29 H40 N4 O4 InChI=1S/C29H40N4O4/c1-10
    -12-21(11-2)37-24-14-13-2
    0(29(5,6)7)16-22(24)30-28
    (34)27-19(4)33(32-31-27)2
    3-15-18(3)25(35-8)17-26(2
    3)36-9/h13-17,21H,10-12H2
    ,1-9H3,(H,30,34)/t21-/m0/
    s1;
    VDHSAAKREKQAEL-NRFANRHFSA-N    		 CCC[CH](CC)Oc1ccc(cc1NC(=O)c2nnn(c2C)c3c
    c(C)c(OC)cc3OC)C(C)(C)C; CCCC(CC)Oc1ccc(
    cc1NC(=O)c2c(n(nn2)c3cc(c(cc3OC)OC)C)C)C
    (C)(C)C; CCC[C@H](CC)Oc1ccc(cc1NC(=O)c2c
    (n(nn2)c3cc(c(cc3OC)OC)C)C)C(C)(C)C; CCC
    [C@H](CC)Oc1ccc(cc1NC(=O)c2nnn(c2C)c3cc(
    C)c(OC)cc3OC)C(C)(C)C; CC(C)(C)c1cc(NC(=
    O)c2nnn(c3cc(C)c(cc3OC)OC)c2C)c(OC(CC)CC
    C)cc1    		 (1P)-N-(5-tert-butyl-2-{[(3S)-hexan-3-yl]oxy}phenyl)-1-(2,4-dimethoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
    46318
    WU3    		 2 C15 H30 O2 S InChI=1S/C15H30O2S/c1-3-4
    -5-6-7-8-9-10-11-12-13-18
    -14(2)15(16)17/h14H,3-13H
    2,1-2H3,(H,16,17)/t14-/m0
    /s1;
    YXNWKYMLMYBZSA-AWEZNQCLSA-N    		 CCCCCCCCCCCCSC(C)C(=O)O; CCCCCCCCCCCCS[C
    @@H](C)C(O)=O; CCCCCCCCCCCCS[CH](C)C(O)=
    O; CCCCCCCCCCCCS[C@@H](C)C(=O)O    		 (2S)-2-dodecylsulfanylpropanoic acid
    46319
    WU4    		 1 C28 H37 N3 O InChI=1S/C28H37N3O/c1-17(
    2)11-12-19-9-6-10-20-21-1
    4-27-16-31-18(3)8-7-13-28
    (31,25(32)30-27)15-22(27)
    26(4,5)24(21)29-23(19)20/
    h6,9-11,18,22,29H,7-8,12-
    16H2,1-5H3,(H,30,32)/t18-
    ,22+,27+,28-/m0/s1;
    OMTRTWVJZBEAAJ-AEQSLLNGSA-N    		 CC1CCCC23N1CC4(Cc5c6cccc(c6[nH]c5C(C4C2)
    (C)C)CC=C(C)C)NC3=O; C[C@H]1CCC[C@@]23C[
    C@@H]4C(C)(C)c5[nH]c6c(CC=C(C)C)cccc6c5C
    [C@]4(CN12)NC3=O; N2C(=O)C51N(C(CCC1)C)C
    C24Cc6c3c(c(ccc3)C\C=C(/C)C)nc6C(C)(C)C4
    C5; C[C@H]1CCC[C@]23N1C[C@@]4(Cc5c6cccc(
    c6[nH]c5C([C@H]4C2)(C)C)CC=C(C)C)NC3=O;
    C[CH]1CCC[C]23C[CH]4C(C)(C)c5[nH]c6c(CC=
    C(C)C)cccc6c5C[C]4(CN12)NC3=O    		 (6aR,7aS,11S,13aS)-6,6,11-trimethyl-4-(3-methylbut-2-en-1-yl)-6,6a,7,8,9,10,11,14-octahydro-5H,13H-13a,7a-(epiminomethano)quinolizino[2,3-b]carbazol-16-one
    46320
    WU5    		 10 C25 H41 F O2 InChI=1S/C25H41FO2/c1-16(
    4-6-19(28)15-26)21-8-9-22
    -20-7-5-17-14-18(27)10-12
    -24(17,2)23(20)11-13-25(2
    1,22)3/h16-18,20-23,27H,4
    -15H2,1-3H3/t16-,17-,18-,
    20+,21-,22+,23+,24+,25-/m
    1/s1;
    YECICDGDDQGLJC-QIAJLKNUSA-N    		 C[C@H](CCC(=O)CF)[C@H]1CC[C@@H]2[C@@]1(C
    C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O
    )C)C; CC(CCC(=O)CF)C1CCC2C1(CCC3C2CCC4C3
    (CCC(C4)O)C)C; FCC(=O)CCC(C)C1CCC2C3CCC4
    CC(O)CCC4(C)C3CCC12C; C[CH](CCC(=O)CF)[C
    H]1CC[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[
    CH]3CC[C]12C; C[C@H](CCC(=O)CF)[C@H]1CC[
    C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)
    [C@H]3CC[C@]12C    		 (5R)-1-fluoro-5-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-7-hydroxy-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]hexan-2-one (non-preferred name)
    46321
    WU6    		 8 C26 H32 N4 O6 InChI=1S/C26H32N4O6/c1-7-
    9-18(8-2)36-22-12-10-17(2
    6(32)35-6)14-20(22)27-25(
    31)24-16(3)30(29-28-24)21
    -15-19(33-4)11-13-23(21)3
    4-5/h10-15,18H,7-9H2,1-6H
    3,(H,27,31)/t18-/m0/s1;
    BBIKGMAYADRVGI-SFHVURJKSA-N    		 CCC[C@H](CC)Oc1ccc(cc1NC(=O)c2nnn(c2C)c3
    cc(OC)ccc3OC)C(=O)OC; CCC[CH](CC)Oc1ccc(
    cc1NC(=O)c2nnn(c2C)c3cc(OC)ccc3OC)C(=O)O
    C; CCCC(CC)Oc1ccc(cc1NC(=O)c2c(n(nn2)c3c
    c(ccc3OC)OC)C)C(=O)OC; O=C(OC)c1cc(NC(=O
    )c2nnn(c3cc(ccc3OC)OC)c2C)c(OC(CC)CCC)cc
    1; CCC[C@H](CC)Oc1ccc(cc1NC(=O)c2c(n(nn2
    )c3cc(ccc3OC)OC)C)C(=O)OC    		 methyl 3-{[(1P)-1-(2,5-dimethoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carbonyl]amino}-4-{[(3S)-hexan-3-yl]oxy}benzoate
    46322
    WU7    		 1 C41 H82 N2 O6 P InChI=1S/C41H81N2O6P/c1-6
    -8-10-12-14-16-18-20-21-2
    3-25-27-29-31-33-35-41(45
    )42-39(38-49-50(46,47)48-
    37-36-43(3,4)5)40(44)34-3
    2-30-28-26-24-22-19-17-15
    -13-11-9-7-2/h20-21,32,34
    ,39-40,44H,6-19,22-31,33,
    35-38H2,1-5H3,(H-,42,45,4
    6,47)/p+1/b21-20-,34-32+/
    t39-,40-/m0/s1;
    NBEADXWAAWCCDG-MIWXFSMVSA-O    		 C(CCCCCCCCCC)CCC=[C@H]C(O)C(COP(OCC[N+](
    C)(C)C)(O)=O)NC(CCCCCCC[C@H]=CCCCCCCCC)=
    O; CCCCCCCCCCCCCC=C[CH](O)[CH](CO[P](O)(
    =O)OCC[N+](C)(C)C)NC(=O)CCCCCCCC=CCCCCCC
    CC; CCCCCCCCCCCCCC=CC(C(COP(=O)(O)OCC[N+
    ](C)(C)C)NC(=O)CCCCCCCC=CCCCCCCCC)O; CCC
    CCCCCCCCCC\C=C\[C@H](O)[C@H](CO[P](O)(=O
    )OCC[N+](C)(C)C)NC(=O)CCCCCCC\C=C/CCCCCC
    CC; CCCCCCCCCCCCC/C=C/[C@@H]([C@H](COP(=
    O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCC/C=C\CC
    CCCCCC)O    		 (4S,7S,17Z)-4-hydroxy-7-[(1S,2E)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-4,9-dioxo-3,5-dioxa-8-aza-4lambda~5~-phosphahexacos-17-en-1-aminium;
    N-oleoylsphingosine-1-phosphocholine;
    C18:1 Sphingomyelin
    46323
    WU8    		 2 C17 H34 O2 S InChI=1S/C17H34O2S/c1-4-5
    -6-7-8-9-10-11-12-13-14-2
    0-15-17(2,3)16(18)19/h4-1
    5H2,1-3H3,(H,18,19);
    CBYMTUKZNNXAOB-UHFFFAOYSA-N    		 CCCCCCCCCCCCSCC(C)(C)C(=O)O; CCCCCCCCCCC
    CSCC(C)(C)C(O)=O    		 3-dodecylsulfanyl-2,2-dimethyl-propanoic acid
    46324
    WU9    		 2 C32 H51 F O4 InChI=1S/C32H51FO4/c1-5-1
    6-35-17-18-36-19-20-37-26
    -12-14-31(3)24(21-26)7-9-
    27-29-11-10-28(23(2)6-8-2
    5(34)22-33)32(29,4)15-13-
    30(27)31/h1,23-24,26-30H,
    6-22H2,2-4H3/t23-,24-,26-
    ,27+,28-,29+,30+,31+,32-/
    m1/s1;
    SORPIYTZLRHZCE-XONLEZLMSA-N    		 C[C@H](CCC(=O)CF)[C@H]1CC[C@H]2[C@@H]3CC
    [C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C
    )OCCOCCOCC#C; CC(CCC(=O)CF)C1CCC2C1(CCC3
    C2CCC4C3(CCC(C4)OCCOCCOCC#C)C)C; C[C@H](
    CCC(=O)CF)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3
    [C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OCCOCCOC
    C#C)C)C; C[CH](CCC(=O)CF)[CH]1CC[CH]2[CH
    ]3CC[CH]4C[CH](CC[C]4(C)[CH]3CC[C]12C)OC
    COCCOCC#C; FCC(=O)CCC(C)C1CCC2C3CCC4CC(C
    CC4(C)C3CCC12C)OCCOCCOCC#C    		 (5R)-5-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-9a,11a-dimethyl-7-(2-{2-[(prop-2-yn-1-yl)oxy]ethoxy}ethoxy)hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-1-fluorohexan-2-one (non-preferred name)
    46325
    WUA    		 1 C47 H96 N2 O6 P InChI=1S/C47H95N2O6P/c1-6
    -8-10-12-14-16-18-20-21-2
    2-23-24-25-26-27-29-31-33
    -35-37-39-41-47(51)48-45(
    44-55-56(52,53)54-43-42-4
    9(3,4)5)46(50)40-38-36-34
    -32-30-28-19-17-15-13-11-
    9-7-2/h38,40,45-46,50H,6-
    37,39,41-44H2,1-5H3,(H-,4
    8,51,52,53)/p+1/b40-38+/t
    45-,46-/m0/s1;
    QEDPUVGSSDPBMD-ZVBYXNGSSA-O    		 CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(
    =O)(O)OCC[N+](C)(C)C)[C@H](/C=C/CCCCCCCC
    CCCCC)O; CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(
    COP(=O)(O)OCC[N+](C)(C)C)C(C=CCCCCCCCCCC
    CCC)O; [N+](C)(CCOP(OCC(C(\C=C\CCCCCCCCC
    CCCC)O)NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)(O)
    =O)(C)C; CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C
    H](CO[P](O)(=O)OCC[N+](C)(C)C)[CH](O)C=C
    CCCCCCCCCCCCC; CCCCCCCCCCCCCCCCCCCCCCCC(
    =O)N[C@@H](CO[P](O)(=O)OCC[N+](C)(C)C)[C
    @@H](O)\C=C\CCCCCCCCCCCCC    		 (4R,7S)-4-hydroxy-7-[(1S,2E)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-4,9-dioxo-3,5-dioxa-8-aza-4lambda~5~-phosphadotriacontan-1-aminium;
    N-lignoceroylsphingosine-1-phosphocholine;
    C24 Sphingomyelin
    46326
    WUB
    ZINC000100190646    		 2 C13 H12 N2 O2 InChI=1S/C13H12N2O2/c16-1
    3(17)8-4-3-7-11-12(8)15-1
    0-6-2-1-5-9(10)14-11/h1-3
    ,5-8,12,15H,4H2,(H,16,17)
    /t8-,12+/m1/s1;
    JMGCBMVXHPNSFZ-PELKAZGASA-N    		 OC(=O)[CH]1CC=CC2=Nc3ccccc3N[CH]12; c1cc
    c2c(c1)NC3C(CC=CC3=N2)C(=O)O; c1ccc2c(c1
    )N[C@H]3[C@@H](CC=CC3=N2)C(=O)O; OC(=O)[
    C@@H]1CC=CC2=Nc3ccccc3N[C@@H]12; O=C(O)C
    3CC=CC2=Nc1ccccc1NC23    		 (1R,10aS)-1,2,10,10a-tetrahydrophenazine-1-carboxylic acid
    46327
    WUC
    CHEMBL5400376    		 1 C39 H41 Cl F N5 O5 S InChI=1S/C39H41ClFN5O5S/c
    1-44-36-30-11-12-32(40)35
    (36)37-31(33(43-46(37)3)2
    0-50-15-14-49-4)22-52-21-
    26-19-27(45(2)42-26)9-7-2
    3-16-24-18-25(41)8-10-28(
    24)34(17-23)51-13-5-6-29(
    30)38(44)39(47)48/h8,10-1
    2,16-19H,5-7,9,13-15,20-2
    2H2,1-4H3,(H,47,48);
    QJXIDXIADATUOH-UHFFFAOYSA-N    		 Cn1c2cc(n1)CSCc3c(nn(c3-c4c(ccc5c4n(c(c5
    CCCOc6cc(cc7c6ccc(c7)F)CC2)C(=O)O)C)Cl)C
    )COCCOC; COCCOCc1nn(C)c2c1CSCc3cc(CCc4cc
    (OCCCc5c6ccc(Cl)c2c6n(C)c5C(O)=O)c7ccc(F
    )cc7c4)n(C)n3; O=C(O)c1n(C)c2c3ccc(Cl)c2
    c2c(CSCc4nn(C)c(CCc5cc6cc(F)ccc6c(OCCCc3
    1)c5)c4)c(COCCOC)nn2C    		 (15P)-17-chloro-33-fluoro-12-[(2-methoxyethoxy)methyl]-5,14,22-trimethyl-28-oxa-9-thia-5,6,13,14,22-pentaazaheptacyclo[27.7.1.1~4,7~.0~11,15~.0~16,21~.0~20,24~.0~30,35~]octatriaconta-1(36),4(38),6,11(15),12,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid
    46328
    WUD
    CHEMBL1863513
    ZINC000100037855    		 1 C25 H34 O6 InChI=1S/C25H34O6/c1-7-12
    (2)22(29)31-21-13(3)10-24
    -14(4)8-17-18(23(17,5)6)1
    6(20(24)28)9-15(11-26)19(
    27)25(21,24)30/h7,9-10,14
    ,16-19,21,26-27,30H,8,11H
    2,1-6H3/b12-7-/t14-,16+,1
    7-,18+,19-,21+,24+,25+/m1
    /s1;
    VDJHFHXMUKFKET-WDUFCVPESA-N    		 C/C=C(/C)C(=O)O[C@H]1C(=C[C@@]23[C@H](C)
    C[C@@H]4[C@H]([C@H](C=C(CO)[C@@H](O)[C@]
    12O)C3=O)C4(C)C)C; CC=C(C)C(=O)O[CH]1C(=
    C[C]23[CH](C)C[CH]4[CH]([CH](C=C(CO)[CH]
    (O)[C]12O)C3=O)C4(C)C)C; C[C@H]=C(C(=O)O
    C3C4(C(O)C(CO)=CC1C(C4(C(CC2C1C2(C)C)C)C
    =C3C)=O)O)C; C/C=C(/C)\C(=O)O[C@H]1C(=C[
    C@@]23[C@@]1([C@@H](C(=C[C@H](C2=O)[C@H]
    4[C@H](C4(C)C)C[C@H]3C)CO)O)O)C; CC=C(C)
    C(=O)OC1C(=CC23C1(C(C(=CC(C2=O)C4C(C4(C)
    C)CC3C)CO)O)O)C    		 ingenol-3-angelate;
    ingenol mebutate;
    (1aR,2S,5R,5aS,6S,8aS,9R,10aR)-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[e][10]annulen-6-yl (2Z)-2-methylbut-2-enoate
    46329
    WUE
    CHEMBL5613141    		 2 C25 H20 O3 InChI=1S/C25H20O3/c26-25(
    27)24(17-18-7-2-1-3-8-18)
    28-21-15-13-20(14-16-21)2
    3-12-6-10-19-9-4-5-11-22(
    19)23/h1-16,24H,17H2,(H,2
    6,27)/t24-/m0/s1;
    UDWUKDKWHIAYOW-DEOSSOPVSA-N    		 c1ccc(cc1)CC(C(=O)O)Oc2ccc(cc2)c3cccc4c3
    cccc4; c1ccc(cc1)C[C@@H](C(=O)O)Oc2ccc(c
    c2)c3cccc4c3cccc4; OC(=O)[CH](Cc1ccccc1)
    Oc2ccc(cc2)c3cccc4ccccc34; OC(=O)[C@H](C
    c1ccccc1)Oc2ccc(cc2)c3cccc4ccccc34    		 (2~{S})-2-(4-naphthalen-1-ylphenoxy)-3-phenyl-propanoic acid
    46330
    WUF    		 2 C41 H39 Fe N4 O4 InChI=1S/C34H34N4O4.C7H7.
    Fe/c1-7-21-17(3)25-13-26-
    19(5)23(9-11-33(39)40)31(
    37-26)16-32-24(10-12-34(4
    1)42)20(6)28(38-32)15-30-
    22(8-2)18(4)27(36-30)14-2
    9(21)35-25;1-7-5-3-2-4-6-
    7;/h7-8,13-16H,1-2,9-12H2
    ,3-6H3,(H4,35,36,37,38,39
    ,40,41,42);2-6H,1H2;/q;;+
    2/p-2/b25-13-,26-13-,27-1
    4-,28-15-,29-14-,30-15-,3
    1-16-,32-16-;;;
    APVPSSILXIDIAB-HXFTUNQESA-L    		 CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Fe](Cc5ccccc
    5)[N@]6C(=CC7=NC(=Cc4c(C=C)c3C)C(=C7C=C)
    C)C(=C(CCC(O)=O)C6=C2)C; O=C(O)CCC1=C(C)
    C2=CC=3C(C=C)=C(C)C4=Cc5c(C=C)c(C)c6C=C7
    C(C)=C(CCC(=O)O)C=8C=C1N2[Fe](Cc1ccccc1)
    (n65)(N4=3)N7=8; CC1=C(CCC(O)=O)C2=NC1=C
    c3n4[Fe](Cc5ccccc5)[N]6C(=CC7=NC(=Cc4c(C
    =C)c3C)C(=C7C=C)C)C(=C(CCC(O)=O)C6=C2)C;
    Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36([
    N]7=C(C=C8N6C(=C5)C(=C8CCC(=O)O)C)C(=C(C
    7=C2)C)CCC(=O)O)Cc9ccccc9)C=C)C    		 benzyl[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)di(propanoato)(2-)]iron
    46331
    WUG    		 2 C6 H11 N3 InChI=1S/C6H11N3/c1-4-6(3
    -7)9-5(2)8-4/h3,7H2,1-2H3
    ,(H,8,9);
    GEZOFSFHYQGWNK-UHFFFAOYSA-N    		 Cc1[nH]c(CN)c(C)n1; Cc1c(CN)nc(n1)C; Cc1
    c([nH]c(n1)C)CN    		 1-(2,4-dimethyl-1H-imidazol-5-yl)methanamine
    46332
    WUH    		 0 C20 H28 N4 O15 P2 InChI=1S/C20H30N4O15P2/c1
    -7-15-16-8(2)18(27)22-20(
    29)24(16)14-4-10(12(38-14
    )6-35-40(30,31)32)39-41(3
    3,34)36-5-11-9(25)3-13(37
    -11)23(15)19(28)21-17(7)2
    6/h9-16,25-27H,3-6H2,1-2H
    3,(H,21,28)(H,22,29)(H,33
    ,34)(H2,30,31,32)/p-2/t9-
    ,10-,11+,12+,13+,14+,15-,
    16+/m0/s1;
    MLKSHAMOXDJESO-BIELKLQGSA-L    		 CC1=C(NC(=O)N2C1C3C(=C(NC(=O)N3C4CC(C(O4
    )COP(=O)(O)O)OP(=O)(OCC5C(CC2O5)O)O)[O-]
    )C)[O-]; CC1=C([O-])NC(=O)N2[C@H]3C[C@H]
    (O)[C@@H](CO[P](O)(=O)O[C@H]4C[C@@H](O[C
    @@H]4CO[P](O)(O)=O)N5[C@@H]([C@H]12)C(=C
    ([O-])NC5=O)C)O3; CC1=C(NC(=O)N2[C@@H]1[
    C@H]3C(=C(NC(=O)N3[C@H]4C[C@@H]([C@H](O4
    )COP(=O)(O)O)OP(=O)(OC[C@@H]5[C@H](C[C@H
    ]2O5)O)O)[O-])C)[O-]; CC1=C([O-])NC(=O)N
    2[CH]3C[CH](O)[CH](CO[P](O)(=O)O[CH]4C[C
    H](O[CH]4CO[P](O)(O)=O)N5[CH]([CH]12)C(=
    C([O-])NC5=O)C)O3    		 Thymine dimer
    46333
    WUI
    CHEMBL5593951    		 1 C26 H27 F3 N6 O InChI=1S/C26H27F3N6O/c1-1
    6-10-25(11-16,24-32-30-15
    -33(24)3)20-7-5-6-18(8-20
    )22-9-21(26(27,28)29)14-3
    5(23(22)36)17(2)19-12-31-
    34(4)13-19/h5-9,12-17H,10
    -11H2,1-4H3/t16-,17-,25+/
    m1/s1;
    QRNMXYQPWPALPI-BFIDETRKSA-N    		 CC1CC(C1)(c2cccc(c2)C3=CC(=CN(C3=O)[C@H]
    (C)c4cnn(c4)C)C(F)(F)F)c5nncn5C; C[CH]1C
    [C](C1)(c2cccc(c2)C3=CC(=CN([CH](C)c4cnn
    (C)c4)C3=O)C(F)(F)F)c5nncn5C; C[C@@H]1C[
    C@](C1)(c2cccc(c2)C3=CC(=CN([C@H](C)c4cn
    n(C)c4)C3=O)C(F)(F)F)c5nncn5C; CC1CC(C1)
    (c2cccc(c2)C3=CC(=CN(C3=O)C(C)c4cnn(c4)C
    )C(F)(F)F)c5nncn5C    		 3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1-[(1~{R})-1-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)pyridin-2-one
    46334
    WUJ
    ZINC000000162619    		 2 C6 H8 N2 O2 InChI=1S/C6H8N2O2/c7-6(9)
    8-4-5-2-1-3-10-5/h1-3H,4H
    2,(H3,7,8,9);
    AUHRREWMYVOMRT-UHFFFAOYSA-N    		 NC(=O)NCc1occc1; NC(NCc1ccco1)=O; c1cc(o
    c1)CNC(=O)N    		 N-[(furan-2-yl)methyl]urea
    46335
    WUK    		 1 C27 H29 N3 O5 InChI=1S/C27H29N3O5/c1-18
    (21-13-7-10-19-8-3-5-11-2
    2(19)21)28-27(34)23-12-6-
    4-9-20(23)14-15-24(31)29-
    30-25(32)16-17-26(33)35-2
    /h3-13,18H,14-17H2,1-2H3,
    (H,28,34)(H,29,31)(H,30,3
    2)/t18-/m1/s1;
    KCRIVPTZKJZJHI-GOSISDBHSA-N    		 C[C@H](c1cccc2c1cccc2)NC(=O)c3ccccc3CCC(
    =O)NNC(=O)CCC(=O)OC; CC(c1cccc2c1cccc2)N
    C(=O)c3ccccc3CCC(=O)NNC(=O)CCC(=O)OC; CO
    C(=O)CCC(=O)NNC(=O)CCc1ccccc1C(=O)N[C@H]
    (C)c2cccc3ccccc23; COC(=O)CCC(=O)NNC(=O)
    CCc1ccccc1C(=O)N[CH](C)c2cccc3ccccc23; O
    =C(OC)CCC(=O)NNC(=O)CCc1ccccc1C(=O)NC(C)
    c1cccc2ccccc21    		 methyl 4-{2-[3-(2-{[(1R)-1-(naphthalen-1-yl)ethyl]carbamoyl}phenyl)propanoyl]hydrazinyl}-4-oxobutanoate
    46336
    WUL
    CHEMBL2030376
    ZINC000084758264    		 1 C15 H14 Br N3 O3 InChI=1S/C15H14BrN3O3/c16
    -8-1-2-11-10(5-8)13-14(22
    -11)15(21)18-12(17-13)7-1
    9-4-3-9(20)6-19/h1-2,5,9,
    20H,3-4,6-7H2,(H,17,18,21
    )/t9-/m0/s1;
    FRRLLRQAGKSVMU-VIFPVBQESA-N    		 c1cc2c(cc1Br)c3c(o2)C(=O)NC(=N3)CN4CC[C@
    @H](C4)O; O[CH]1CCN(C1)CC2=Nc3c(oc4ccc(B
    r)cc34)C(=O)N2; c1cc2c(cc1Br)c3c(o2)C(=O
    )NC(=N3)CN4CCC(C4)O; Brc4cc3c(oc1c3N=C(N
    C1=O)CN2CCC(O)C2)cc4; O[C@H]1CCN(C1)CC2=
    Nc3c(oc4ccc(Br)cc34)C(=O)N2    		 8-BROMANYL-2-[[(3S)-3-OXIDANYLPYRROLIDIN-1-YL]METHYL]-3H-[1]BENZOFURO[3,2-D]PYRIMIDIN-4-ONE;
    (S)-8-BROMO-2-((3-HYDROXYPYRROLIDIN-1-YL)METHYL)
    46337
    WUM
    ZINC000001605296    		 2 C6 H11 N3 S InChI=1S/C6H11N3S/c1-9(2)
    3-5-4-10-6(7)8-5/h4H,3H2,
    1-2H3,(H2,7,8);
    HYQAPLLDHDEUSD-UHFFFAOYSA-N    		 CN(C)Cc1csc(n1)N; CN(C)Cc1csc(N)n1; CN(C
    )Cc1nc(sc1)N    		 4-[(dimethylamino)methyl]-1,3-thiazol-2-amine
    46338
    WUN
    ZINC000098209592    		 0 C13 H18 Cl N O5 InChI=1S/C13H18ClNO5/c14-
    8-3-1-7(2-4-8)6-19-12-9(5
    -16)20-13(18)10(15)11(12)
    17/h1-4,9-13,16-18H,5-6,1
    5H2/t9-,10-,11-,12-,13+/m
    1/s1;
    TULSZOYZXKMPMM-VEGXAWMVSA-N    		 N[CH]1[CH](O)O[CH](CO)[CH](OCc2ccc(Cl)cc
    2)[CH]1O; c1cc(ccc1CO[C@@H]2[C@H](O[C@@H
    ]([C@@H]([C@H]2O)N)O)CO)Cl; c1cc(ccc1COC
    2C(OC(C(C2O)N)O)CO)Cl; Clc1ccc(cc1)COC2C
    (OC(O)C(N)C2O)CO; N[C@H]1[C@@H](O)O[C@H]
    (CO)[C@@H](OCc2ccc(Cl)cc2)[C@@H]1O    		 2-amino-4-O-(4-chlorobenzyl)-2-deoxy-alpha-D-glucopyranose;
    (2S,3R,4R,5S,6R)-3-azanyl-5-[(4-chlorophenyl)methoxy]-6-(hydroxymethyl)oxane-2,4-diol;
    4-chlorobenzyl-alpha-D-glucosamine;
    2-amino-4-O-(4-chlorobenzyl)-2-deoxy-alpha-D-glucose;
    2-amino-4-O-(4-chlorobenzyl)-2-deoxy-D-glucose;
    2-amino-4-O-(4-chlorobenzyl)-2-deoxy-glucose
    46339
    WUO    		 30 C72 H135 O24 P InChI=1S/C72H135O24P/c1-5
    -8-11-14-17-19-21-23-25-2
    7-29-35-41-46-57(75)89-51
    -55-60(78)62(80)67(85)72(
    93-55)95-69-65(83)63(81)6
    4(82)68(94-71-66(84)61(79
    )59(77)54(48-73)92-71)70(
    69)96-97(86,87)90-50-53(9
    1-58(76)47-42-37-30-28-26
    -24-22-20-18-15-12-9-6-2)
    49-88-56(74)45-40-36-32-3
    1-34-39-44-52(4)43-38-33-
    16-13-10-7-3/h52-55,59-73
    ,77-85H,5-51H2,1-4H3,(H,8
    6,87)/t52-,53-,54-,55-,59
    -,60-,61+,62+,63+,64+,65-
    ,66+,67+,68-,69-,70+,71-,
    72-/m1/s1;
    NUQCUWACYIKWMU-RXWIBPKHSA-N    		 CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H
    ]([C@@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([
    C@@H]([C@H]([C@@H]2OP(=O)(O)OC[C@@H](COC
    (=O)CCCCCCCC[C@H](C)CCCCCCCC)OC(=O)CCCCC
    CCCCCCCCCC)O[C@@H]3[C@H]([C@H]([C@@H]([C
    @H](O3)CO)O)O)O)O)O)O)O)O)O; CCCCCCCCCCC
    CCCCC(=O)OCC1C(C(C(C(O1)OC2C(C(C(C(C2OP(
    =O)(O)OCC(COC(=O)CCCCCCCCC(C)CCCCCCCC)OC
    (=O)CCCCCCCCCCCCCCC)OC3C(C(C(C(O3)CO)O)O
    )O)O)O)O)O)O)O; CCCCCCCCCCCCCCCC(=O)OC[C
    H]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O)[CH]
    (O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)[CH
    ]2O[P](O)(=O)OC[CH](COC(=O)CCCCCCCC[CH](
    C)CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[CH](O)
    [CH](O)[CH]1O; CCCCCCCCCCCCCCCC(=O)OC[C@
    H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H]
    (O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H
    ](O)[C@@H]3O)[C@@H]2O[P](O)(=O)OC[C@@H](
    COC(=O)CCCCCCCC[C@H](C)CCCCCCCC)OC(=O)CC
    CCCCCCCCCCCCC)[C@@H](O)[C@@H](O)[C@@H]1O    		 acyl-phosphatidyl-myo-inositol dimannoside (AcPIM2);
    [(2R)-2-[(10E,13E)-hexadeca-10,13-dienoyl]oxy-3-[[(1S,2R,3R,4S,5S,6R)-2-[(2R,3S,4S,5S,6R)-6-(hexadecanoyloxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-[(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4,5-tris(oxidanyl)cyclohexyl]oxy-oxidanyl-phosphoryl]oxy-propyl] (10R)-10-methyloctadecanoate;
    phosphatidylinositol mannoside
    46340
    WUP    		 3 C32 H20 Fe N4 InChI=1S/C32H20N4.Fe/c1-3
    -7-21(8-4-1)31-27-15-11-2
    3(33-27)19-25-13-17-29(35
    -25)32(22-9-5-2-6-10-22)3
    0-18-14-26(36-30)20-24-12
    -16-28(31)34-24;/h1-20H;/
    q-2;+2/b23-19-,24-20-,25-
    19-,26-20-,31-27-,31-28-,
    32-29-,32-30-;;
    XDBKRUAANNGFRW-RIEOGESVSA-N    		 [Fe]1n2c3ccc2C(=C4C=CC(=N4)C=C5C=CC(=C(c
    6ccccc6)C7=NC(=C3)C=C7)[N]15)c8ccccc8; c
    1ccc(cc1)C2=C3C=CC4=[N]3[Fe]56n7c2ccc7C=
    C8[N]5=C(C=C8)C(=C9N6C(=C4)C=C9)c1ccccc1
    ; [Fe]1n2c3ccc2C(=C4C=CC(=N4)C=C5C=CC(=C
    (c6ccccc6)C7=NC(=C3)C=C7)[N@@]15)c8ccccc
    8    		 5,15-Diphenylporphyrin containing FE
    46341
    WUQ
    CHEMBL5574553    		 1 C20 H19 F3 N4 O InChI=1S/C20H19F3N4O/c1-1
    2-8-19(9-12,18-26-25-11-2
    7(18)2)14-5-3-4-13(6-14)1
    6-7-15(20(21,22)23)10-24-
    17(16)28/h3-7,10-12H,8-9H
    2,1-2H3,(H,24,28)/t12-,19
    +;
    NNRHRDJYTZZMMS-HHCCDPJTSA-N    		 CC1CC(C1)(c2cccc(c2)C3=CC(=CNC3=O)C(F)(F
    )F)c4nncn4C; C[CH]1C[C](C1)(c2cccc(c2)C3
    =CC(=CNC3=O)C(F)(F)F)c4nncn4C; C[C@H]1C[
    C@@](C1)(c2cccc(c2)C3=CC(=CNC3=O)C(F)(F)
    F)c4nncn4C    		 3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-(trifluoromethyl)-1~{H}-pyridin-2-one
    46342
    WUR
    CHEMBL5405340    		 2 C24 H33 N5 O4 InChI=1S/C24H33N5O4/c1-16
    -27-18-13-17(24-25-9-6-10
    -26-24)7-8-19(18)29(16)12
    -5-3-2-4-11-28-14-21(31)2
    3(33)22(32)20(28)15-30/h6
    -10,13,20-23,30-33H,2-5,1
    1-12,14-15H2,1H3/t20-,21+
    ,22-,23-/m1/s1;
    XPRZPIFSIBBCSM-KAOXLYBCSA-N    		 Cc1nc2cc(ccc2n1CCCCCCN1CC(O)C(O)C(O)C1CO
    )c1ncccn1; Cc1nc2cc(ccc2n1CCCCCCN3C[C@H]
    (O)[C@@H](O)[C@H](O)[C@H]3CO)c4ncccn4; C
    c1nc2cc(ccc2n1CCCCCCN3CC(C(C(C3CO)O)O)O)
    c4ncccn4; Cc1nc2cc(ccc2n1CCCCCCN3C[C@@H]
    ([C@H]([C@@H]([C@H]3CO)O)O)O)c4ncccn4; C
    c1nc2cc(ccc2n1CCCCCCN3C[CH](O)[CH](O)[CH
    ](O)[CH]3CO)c4ncccn4    		 (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{6-[2-methyl-5-(pyrimidin-2-yl)-1H-benzimidazol-1-yl]hexyl}piperidine-3,4,5-triol
    46343
    WUS
    ZINC000082407965    		 0 C8 H13 N3 InChI=1S/C8H13N3/c1-5-10-
    7-3-2-6(9)4-8(7)11-5/h6H,
    2-4,9H2,1H3,(H,10,11)/t6-
    /m1/s1;
    JGCNHPQMPGHGHT-ZCFIWIBFSA-N    		 Cc1[nH]c2CC[C@@H](N)Cc2n1; Cc1[nH]c2c(n1
    )C[C@@H](CC2)N; Cc1[nH]c2c(n1)CC(CC2)N;
    Cc1[nH]c2CC[CH](N)Cc2n1; c12CC(CCc1nc(C)
    n2)N    		 (5R)-2-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-5-amine
    46344
    WUT
    CHEMBL302239
    ZINC000000391913    		 2 C5 H4 N4 InChI=1S/C5H4N4/c1-4-5(8-
    2-6-1)9-3-7-4/h1-3H,(H,6,
    7,8,9);
    KDCGOANMDULRCW-UHFFFAOYSA-N    		 c1c2c([nH]cn2)ncn1; [nH]1cnc2cncnc12 9~{H}-purine
    46345
    WUU    		 2 C18 H14 Cl2 N2 O3 InChI=1S/C18H14Cl2N2O3/c1
    9-13-4-1-12(15(20)9-13)10
    -21-18(25)11-2-5-14(6-3-1
    1)22-16(23)7-8-17(22)24/h
    1-6,9H,7-8,10H2,(H,21,25);
    YIKFWSGXLMFIFN-UHFFFAOYSA-N    		 c1cc(ccc1C(=O)NCc2ccc(cc2Cl)Cl)N3C(=O)CC
    C3=O; Clc1ccc(CNC(=O)c2ccc(cc2)N2C(=O)CC
    C2=O)c(Cl)c1; Clc1ccc(CNC(=O)c2ccc(cc2)N
    3C(=O)CCC3=O)c(Cl)c1    		 N-[(2,4-dichlorophenyl)methyl]-4-(2,5-dioxopyrrolidin-1-yl)benzamide
    46346
    WUV
    CHEMBL463853
    ZINC000017327965    		 1 C10 H14 N2 O4 S InChI=1S/C10H14N2O4S/c1-5
    -3-12(10(15)11-9(5)14)8-2
    -6(13)7(4-17)16-8/h3,6-8,
    13,17H,2,4H2,1H3,(H,11,14
    ,15)/t6-,7+,8+/m0/s1;
    CPEAGKYEYPXTSP-XLPZGREQSA-N    		 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2
    )CS)O; CC1=CN([C@H]2C[C@H](O)[C@@H](CS)O
    2)C(=O)NC1=O; CC1=CN(C(=O)NC1=O)C2CC(C(O
    2)CS)O; C(S)C2C(CC(N1C(NC(C(C)=C1)=O)=O)
    O2)O; CC1=CN([CH]2C[CH](O)[CH](CS)O2)C(=
    O)NC1=O    		 5'-thiothymidine
    46347
    WUW    		 1 C11 H21 N O4 S InChI=1S/C11H21NO4S/c1-15
    -10-5-4-8-6-9(10)11(16-2)
    7-12(8)17(3,13)14/h8-11H,
    4-7H2,1-3H3/t8-,9-,10+,11
    +/m1/s1;
    KAAQHBAJQWLEIG-ZNSHCXBVSA-N    		 CO[CH]1CC[CH]2C[CH]1[CH](CN2[S](C)(=O)=O
    )OC; CO[C@H]1CC[C@@H]2C[C@H]1[C@H](CN2[S
    ](C)(=O)=O)OC; CS(=O)(=O)N1CC(OC)C2CC1CC
    C2OC; COC1CCC2CC1C(CN2S(=O)(=O)C)OC; CO[
    C@H]1CC[C@@H]2C[C@H]1[C@H](CN2S(=O)(=O)C
    )OC    		 (1R,4R,5R,6S)-2-(methanesulfonyl)-4,6-dimethoxy-2-azabicyclo[3.3.1]nonane
    46348
    WUX    		 2 C33 H54 O6 InChI=1S/C33H54O6/c1-19-2
    3-13-16-32(4)29(31(23,3)1
    5-14-25(19)35)26(36)17-24
    -28(27(39-20(2)34)18-33(2
    4,32)5)22(30(37)38)12-8-1
    1-21-9-6-7-10-21/h19,21-2
    9,35-36H,6-18H2,1-5H3,(H,
    37,38)/t19-,22-,23-,24-,2
    5+,26+,27-,28-,29-,31-,32
    -,33-/m0/s1;
    HKTRXHLPFUKYDU-VDIKIJNFSA-N    		 CC1C2CCC3(C(C2(CCC1O)C)C(CC4C3(CC(C4C(CC
    CC5CCCC5)C(=O)O)OC(=O)C)C)O)C; C[C@H]1[C
    @@H]2CC[C@]3([C@H]([C@]2(CC[C@H]1O)C)[C@
    @H](C[C@@H]4[C@@]3(C[C@@H](C4C(CCCC5CCCC
    5)C(=O)O)OC(=O)C)C)O)C; C[CH]1[CH](O)CC[
    C]2(C)[CH]1CC[C]3(C)[CH]2[CH](O)C[CH]4[C
    H]([CH](C[C]34C)OC(C)=O)[CH](CCCC5CCCC5)
    C(O)=O; C[C@@H]1[C@H](O)CC[C@@]2(C)[C@H]
    1CC[C@@]3(C)[C@H]2[C@H](O)C[C@H]4[C@@H](
    [C@H](C[C@]34C)OC(C)=O)[C@H](CCCC5CCCC5)
    C(O)=O    		 2-[(3~{R},4~{S},5~{S},8~{S},9~{S},10~{S},11~{R},13~{S},14~{S},16~{S})-16-acetyloxy-4,8,10,14-tetramethyl-3,11-bis(oxidanyl)-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-cyclopentyl-pentanoic acid
    46349
    WUY
    ZINC000035287544    		 1 C9 H13 N3 O InChI=1S/C9H13N3O/c10-6-7
    -11-9(13)12-8-4-2-1-3-5-8
    /h1-5H,6-7,10H2,(H2,11,12
    ,13);
    YZKMURMKJCXVIE-UHFFFAOYSA-N    		 c1ccc(NC(NCCN)=O)cc1; c1ccc(cc1)NC(=O)NC
    CN; NCCNC(=O)Nc1ccccc1    		 N-(2-aminoethyl)-N'-phenylurea
    46350
    WUZ    		 2 C19 H16 Cl2 N2 O3 InChI=1S/C19H16Cl2N2O3/c1
    -11-8-17(24)23(19(11)26)1
    5-6-3-12(4-7-15)18(25)22-
    10-13-2-5-14(20)9-16(13)2
    1/h2-7,9,11H,8,10H2,1H3,(
    H,22,25)/t11-/m1/s1;
    XQJYUMZZHNFDCF-LLVKDONJSA-N    		 CC1CC(=O)N(C1=O)c2ccc(cc2)C(=O)NCc3ccc(c
    c3Cl)Cl; C[CH]1CC(=O)N(C1=O)c2ccc(cc2)C(
    =O)NCc3ccc(Cl)cc3Cl; C[C@@H]1CC(=O)N(C1=
    O)c2ccc(cc2)C(=O)NCc3ccc(cc3Cl)Cl; Clc1c
    cc(CNC(=O)c2ccc(cc2)N2C(=O)CC(C)C2=O)c(C
    l)c1; C[C@@H]1CC(=O)N(C1=O)c2ccc(cc2)C(=
    O)NCc3ccc(Cl)cc3Cl    		 N-[(2,4-dichlorophenyl)methyl]-4-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzamide
    46351
    WV0
    ZINC000002577869    		 2 C8 H6 F N O InChI=1S/C8H6FNO/c9-6-1-2
    -7-5(3-6)4-8(11)10-7/h1-3
    H,4H2,(H,10,11);
    DDIIYGHHUMKDGI-UHFFFAOYSA-N    		 Fc1cc2CC(=O)Nc2cc1; Fc1ccc2NC(=O)Cc2c1;
    c1cc2c(cc1F)CC(=O)N2    		 5-fluoro-1,3-dihydro-2H-indol-2-one
    46352
    WV1
    ZINC000020282196    		 1 C12 H16 N2 O InChI=1S/C12H16N2O/c1-8(1
    3)9-4-6-11(7-5-9)14-12(15
    )10-2-3-10/h4-8,10H,2-3,1
    3H2,1H3,(H,14,15)/t8-/m1/
    s1;
    CELFORIQAQLUCB-MRVPVSSYSA-N    		 C[C@H](c1ccc(cc1)NC(=O)C2CC2)N; C[C@@H](
    N)c1ccc(NC(=O)C2CC2)cc1; c2c(NC(=O)C1CC1
    )ccc(c2)C(C)N; CC(c1ccc(cc1)NC(=O)C2CC2)
    N; C[CH](N)c1ccc(NC(=O)C2CC2)cc1    		 N-{4-[(1R)-1-aminoethyl]phenyl}cyclopropanecarboxamide
    46353
    WV2
    CHEMBL4299940
    DB16236
    ZINC000140430983    		 4 C24 H26 N4 O3 S InChI=1S/C24H26N4O3S/c29-
    24(28-15-13-27(14-16-28)1
    7-18-6-7-18)20-8-10-21(11
    -9-20)26-32(30,31)22-5-1-
    3-19-4-2-12-25-23(19)22/h
    1-5,8-12,18,26H,6-7,13-17
    H2;
    XAYGBKHKBBXDAK-UHFFFAOYSA-N    		 c1cc2cccnc2c(c1)S(=O)(=O)Nc3ccc(cc3)C(=O
    )N4CCN(CC4)CC5CC5; O=C(N1CCN(CC1)CC2CC2)
    c3ccc(N[S](=O)(=O)c4cccc5cccnc45)cc3; O=
    S(=O)(Nc1ccc(cc1)C(=O)N1CCN(CC2CC2)CC1)c
    1cccc2cccnc21    		 mitapivat;
    N-{4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl}quinoline-8-sulfonamide
    46354
    WV3    		 0 C15 H23 N O4 InChI=1S/C15H23NO4/c1-8-3
    -9(2)15(20)11(4-8)12(17)5
    -10-6-13(18)16-14(19)7-10
    /h8-12,17H,3-7H2,1-2H3,(H
    ,16,18,19);
    YPHMISFOHDHNIV-UHFFFAOYSA-N    		 C[C@@H]1C[C@H](C)C(=O)[C@@H](C1)[C@H](O)
    CC2CC(=O)NC(=O)C2; O=C1CC(CC(O)C2CC(C)CC
    (C)C2=O)CC(=O)N1; C[C@@H]1C[C@@H](C(=O)[
    C@@H](C1)[C@@H](CC2CC(=O)NC(=O)C2)O)C; C
    C1CC(C(=O)C(C1)C(CC2CC(=O)NC(=O)C2)O)C;
    C[CH]1C[CH](C)C(=O)[CH](C1)[CH](O)CC2CC(
    =O)NC(=O)C2    		 4-{(2R)-2-[(1R,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl}piperidine-2,6-dione
    46355
    WV4
    ZINC000230840511    		 5 C9 H12 F N O2 S InChI=1S/C9H12FNO2S/c1-3-
    11-9-5-4-7(6-8(9)10)14(2,
    12)13/h4-6,11H,3H2,1-2H3;
    UTXGKZQFKXUXRX-UHFFFAOYSA-N    		 c1cc(NCC)c(cc1S(C)(=O)=O)F; CCNc1ccc(cc1
    F)S(=O)(=O)C; CCNc1ccc(cc1F)[S](C)(=O)=O    		 N-ethyl-2-fluoro-4-(methylsulfonyl)aniline
    46356
    WV5
    CHEMBL5395216    		 2 C18 H31 N O5 InChI=1S/C18H31NO5/c20-13
    -15-17(22)18(23)16(21)12-
    19(15)10-6-4-2-1-3-5-8-14
    -9-7-11-24-14/h7,9,11,15-
    18,20-23H,1-6,8,10,12-13H
    2/t15-,16+,17-,18-/m1/s1;
    SVEHLYNGWWEMLW-XMTFNYHQSA-N    		 OCC1C(O)C(O)C(O)CN1CCCCCCCCc1ccco1; c1cc
    (oc1)CCCCCCCCN2CC(C(C(C2CO)O)O)O; c1cc(o
    c1)CCCCCCCCN2C[C@@H]([C@H]([C@@H]([C@H]2
    CO)O)O)O; OC[CH]1[CH](O)[CH](O)[CH](O)CN
    1CCCCCCCCc2occc2; OC[C@@H]1[C@@H](O)[C@H
    ](O)[C@@H](O)CN1CCCCCCCCc2occc2    		 (2R,3R,4R,5S)-1-[8-(furan-2-yl)octyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
    46357
    WV7
    CHEMBL1213617    		 2 C11 H10 F3 N O2 InChI=1S/C11H10F3NO2/c12-
    11(13,14)10(17)15-4-3-7-5
    -9(16)2-1-8(7)6-15/h1-2,5
    ,16H,3-4,6H2;
    QNFSENFVEFYGPS-UHFFFAOYSA-N    		 FC(F)(F)C(=O)N2Cc1c(cc(O)cc1)CC2; Oc1ccc
    2CN(CCc2c1)C(=O)C(F)(F)F; c1cc2c(cc1O)CC
    N(C2)C(=O)C(F)(F)F    		 2-(trifluoroacetyl)-1,2,3,4-tetrahydroisoquinolin-6-ol
    46358
    WV8
    CHEMBL3684869
    ZINC000113978348    		 1 C13 H18 N2 O InChI=1S/C13H18N2O/c1-2-1
    0(11-6-4-3-5-7-11)8-12-9-
    16-13(14)15-12/h3-7,10,12
    H,2,8-9H2,1H3,(H2,14,15)/
    t10-,12-/m0/s1;
    IXDKFUBXESWHSL-JQWIXIFHSA-N    		 CCC(CC1COC(=N1)N)c2ccccc2; CCC(CC1N=C(N)
    OC1)c1ccccc1; CC[CH](C[CH]1COC(=N1)N)c2c
    cccc2; CC[C@@H](C[C@H]1COC(=N1)N)c2ccccc
    2    		 (2R,4S)-4-[(2S)-2-phenylbutyl]-1,3-oxazolidin-2-amine
    46359
    WV9
    CHEMBL5435245    		 2 C20 H33 N O5 InChI=1S/C20H33NO5/c1-26-
    12-10-16-8-6-15(7-9-16)5-
    3-2-4-11-21-13-18(23)20(2
    5)19(24)17(21)14-22/h6-9,
    17-20,22-25H,2-5,10-14H2,
    1H3/t17-,18+,19-,20-/m1/s
    1;
    GOQWFJVPBWGABY-IYWMVGAKSA-N    		 COCCc1ccc(CCCCCN2C[C@H](O)[C@@H](O)[C@H]
    (O)[C@H]2CO)cc1; COCCc1ccc(cc1)CCCCCN1CC
    (O)C(O)C(O)C1CO; COCCc1ccc(cc1)CCCCCN2CC
    (C(C(C2CO)O)O)O; COCCc1ccc(cc1)CCCCCN2C[
    C@@H]([C@H]([C@@H]([C@H]2CO)O)O)O; COCCc
    1ccc(CCCCCN2C[CH](O)[CH](O)[CH](O)[CH]2C
    O)cc1    		 (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{5-[4-(2-methoxyethyl)phenyl]pentyl}piperidine-3,4,5-triol
    46360
    WVA
    CHEMBL4297497
    DB15674    		 1 C23 H22 F4 N4 O InChI=1S/C23H22F4N4O/c24-
    15-3-4-16-19(11-15)31(21(
    32)22(16)7-8-22)13-20-29-
    17-10-14(12-28)2-5-18(17)
    30(20)9-1-6-23(25,26)27/h
    2-5,10-11H,1,6-9,12-13,28
    H2;
    JOPCJJSYRPUEDS-UHFFFAOYSA-N    		 c1cc2c(cc1CN)nc(n2CCCC(F)(F)F)CN3c4cc(cc
    c4C5(C3=O)CC5)F; C(n2c(nc1cc(CN)ccc12)CN
    5C(C3(CC3)c4ccc(F)cc45)=O)CCC(F)(F)F; NC
    c1ccc2n(CCCC(F)(F)F)c(CN3C(=O)C4(CC4)c5c
    cc(F)cc35)nc2c1    		 1'-{[5-(aminomethyl)-1-(4,4,4-trifluorobutyl)-1H-benzimidazol-2-yl]methyl}-6'-fluorospiro[cyclopropane-1,3'-indol]-2'(1'H)-one;
    Sisunatovir
    46361
    WVD
    ZINC000046738855    		 3 C9 H11 N3 O2 S InChI=1S/C9H11N3O2S/c1-6-
    8(15-5-11-6)9(14)12-3-2-1
    0-7(13)4-12/h5H,2-4H2,1H3
    ,(H,10,13);
    CAIRNMNSCHTAFY-UHFFFAOYSA-N    		 Cc1ncsc1C(=O)N2CCNC(=O)C2; Cc1c(scn1)C(=
    O)N2CCNC(=O)C2; C2NC(=O)CN(C(c1c(C)ncs1)
    =O)C2    		 4-(4-methyl-1,3-thiazole-5-carbonyl)piperazin-2-one
    46362
    WVE    		 4 C18 H19 Cl N2 O3 S InChI=1S/C18H19ClN2O3S/c1
    9-16-8-10(22)4-6-14(16)18
    -13-3-1-2-12(13)15-9-11(2
    5(20,23)24)5-7-17(15)21-1
    8/h4-9,12-13,18,21-22H,1-
    3H2,(H2,20,23,24)/t12-,13
    +,18-/m1/s1;
    BCOLVIOJRBHVNW-FHSNZYRGSA-N    		 c1cc(c(cc1O)Cl)C2C3CCCC3c4cc(ccc4N2)S(=O
    )(=O)N; N[S](=O)(=O)c1ccc2N[C@H]([C@H]3C
    CC[C@H]3c2c1)c4ccc(O)cc4Cl; N[S](=O)(=O)
    c1ccc2N[CH]([CH]3CCC[CH]3c2c1)c4ccc(O)cc
    4Cl; c1cc(c(cc1O)Cl)[C@H]2[C@H]3CCC[C@H]
    3c4cc(ccc4N2)S(=O)(=O)N; NS(=O)(=O)c1ccc
    2NC(C3CCCC3c2c1)c1ccc(O)cc1Cl    		 (3aS,4R,9bR)-4-(2-chloro-4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide
    46363
    WVG    		 1 C14 H18 N4 O2 InChI=1S/C14H18N4O2/c19-1
    2(20)4-3-10-2-1-7-18(8-10
    )14-11-5-6-15-13(11)16-9-
    17-14/h5-6,9-10H,1-4,7-8H
    2,(H,19,20)(H,15,16,17)/t
    10-/m1/s1;
    ADFCTPSWZLLXQI-SNVBAGLBSA-N    		 c1c[nH]c2c1c(ncn2)N3CCCC(C3)CCC(=O)O; c1
    c[nH]c2c1c(ncn2)N3CCC[C@@H](C3)CCC(=O)O;
    OC(=O)CC[CH]1CCCN(C1)c2ncnc3[nH]ccc23;
    c21c(ncc1)ncnc2N3CCCC(CCC(O)=O)C3; OC(=O
    )CC[C@H]1CCCN(C1)c2ncnc3[nH]ccc23    		 3-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propanoic acid
    46364
    WVH
    CHEMBL3337541
    ZINC000098209593    		 1 C33 H29 F3 N6 O2 InChI=1S/C33H29F3N6O2/c34
    -22-5-8-31(28(36)18-22)42
    -15-13-41(14-16-42)24-6-7
    -26(27(35)19-24)32(43)40-
    30(33(44)39-23-9-11-37-12
    -10-23)17-21-20-38-29-4-2
    -1-3-25(21)29/h1-12,18-20
    ,30,38H,13-17H2,(H,40,43)
    (H,37,39,44)/t30-/m1/s1;
    WRESLWUWFGDSMV-SSEXGKCCSA-N    		 c1ccc2c(c1)c(c[nH]2)CC(C(=O)Nc3ccncc3)NC
    (=O)c4ccc(cc4F)N5CCN(CC5)c6ccc(cc6F)F; c
    1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)Nc3ccncc3
    )NC(=O)c4ccc(cc4F)N5CCN(CC5)c6ccc(cc6F)F
    ; Fc1ccc(N2CCN(CC2)c3ccc(C(=O)N[C@H](Cc4
    c[nH]c5ccccc45)C(=O)Nc6ccncc6)c(F)c3)c(F
    )c1; O=C(Nc1ccncc1)C(NC(=O)c4ccc(N3CCN(c
    2c(F)cc(F)cc2)CC3)cc4F)Cc6c5ccccc5nc6; F
    c1ccc(N2CCN(CC2)c3ccc(C(=O)N[CH](Cc4c[nH
    ]c5ccccc45)C(=O)Nc6ccncc6)c(F)c3)c(F)c1    		 4-[4-[2,4-bis(fluoranyl)phenyl]piperazin-1-yl]-2-fluoranyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]benzamide
    46365
    WVI
    ZINC000008701430    		 1 C8 H9 N3 S InChI=1S/C8H9N3S/c1-5-7(8
    (9)11-10-5)6-3-2-4-12-6/h
    2-4H,1H3,(H3,9,10,11);
    LTNSHOVGLDMJRU-UHFFFAOYSA-N    		 Cc1c(c([nH]n1)N)c2cccs2; n1nc(c(c1C)c2sc
    cc2)N; Cc1n[nH]c(N)c1c2sccc2    		 3-METHYL-4-(THIOPHEN-2-YL)-1H-PYRAZOL-5-AMINE
    46366
    WVK
    ZINC000000460513    		 1 C11 H9 N3 O S InChI=1S/C11H9N3OS/c15-10
    (5-4-9-3-1-8-16-9)14-11-1
    2-6-2-7-13-11/h1-8H,(H,12
    ,13,14,15)/b5-4+;
    YHXZJZATPFHLGR-SNAWJCMRSA-N    		 O=C(Nc1ncccn1)C=Cc2sccc2; O=C(/C=C/c1ccc
    s1)Nc1ncccn1; c1cc(sc1)C=CC(=O)Nc2ncccn2
    ; c1cc(sc1)/C=C/C(=O)Nc2ncccn2; O=C(Nc1n
    cccn1)\C=C\c2sccc2    		 (2E)-N-(pyrimidin-2-yl)-3-(thiophen-2-yl)prop-2-enamide
    46367
    WVL    		 0 C8 H15 N O2 InChI=1S/C8H15NO2/c1-5(2)
    4-6(3)7(9)8(10)11/h4,6-7H
    ,9H2,1-3H3,(H,10,11)/t6-,
    7+/m1/s1;
    ACJIBDJXENOACA-RQJHMYQMSA-N    		 CC(C=C(C)C)C(C(=O)O)N; C[C@H](C=C(C)C)[C
    @@H](C(=O)O)N; O=C(O)C(N)C(\C=C(/C)C)C;
    C[C@H](C=C(C)C)[C@H](N)C(O)=O; C[CH](C=C
    (C)C)[CH](N)C(O)=O    		 (2S,3R)-2-amino-3,5-dimethylhex-4-enoic acid
    46368
    WVM    		 1 C15 H21 F N4 O3 InChI=1S/C15H21FN4O3/c1-1
    0(21)6-17-11-5-12(19-9-18
    -11)20-7-14(3-2-4-14)15(1
    6,8-20)13(22)23/h5,9-10,2
    1H,2-4,6-8H2,1H3,(H,22,23
    )(H,17,18,19)/t10-,15+/m1
    /s1;
    VUGBTOAPDMYPIQ-BMIGLBTASA-N    		 CC(CNc1cc(ncn1)N2CC3(CCC3)C(C2)(C(=O)O)F
    )O; C[C@@H](O)CNc1cc(ncn1)N2CC3(CCC3)[C@
    ](F)(C2)C(O)=O; c3nc(NCC(C)O)cc(N2CC1(CC
    C1)C(C2)(C(O)=O)F)n3; C[C@H](CNc1cc(ncn1
    )N2C[C@@](C3(C2)CCC3)(C(=O)O)F)O; C[CH](
    O)CNc1cc(ncn1)N2CC3(CCC3)[C](F)(C2)C(O)=
    O    		 (8S)-8-fluoro-6-(6-{[(2R)-2-hydroxypropyl]amino}pyrimidin-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid
    46369
    WVN
    DB15909
    ZINC000008219947    		 216 C40 H56 InChI=1S/C40H56/c1-31(19-
    13-21-33(3)25-27-37-35(5)
    23-15-29-39(37,7)8)17-11-
    12-18-32(2)20-14-22-34(4)
    26-28-38-36(6)24-16-30-40
    (38,9)10/h11-14,17-23,25-
    28,37H,15-16,24,29-30H2,1
    -10H3/b12-11+,19-13+,20-1
    4+,27-25+,28-26+,31-17+,3
    2-18+,33-21+,34-22+/t37-/
    m0/s1;
    ANVAOWXLWRTKGA-NTXLUARGSA-N    		 CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C
    )C=CC=C(C)C=CC2C(=CCCC2(C)C)C)C)C; CC(=C
    C=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C)C=
    CC=C(C)C=C[CH]2C(=CCCC2(C)C)C; CC(=C\C=C
    \C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C)
    /C=C/C=C(C)/C=C/[C@H]2C(=CCCC2(C)C)C; CC
    1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C
    =C(\C)/C=C/C=C(\C)/C=C/[C@H]2C(=CCCC2(C)
    C)C)/C)/C    		 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene;
    ALPHA-CAROTENE
    46370
    WVP    		 2 C36 H20 Fe N4 InChI=1S/C36H20N4.Fe/c1-3
    -25-27-15-19-31(37-27)35(
    23-11-7-5-8-12-23)33-21-1
    7-29(39-33)26(4-2)30-18-2
    2-34(40-30)36(24-13-9-6-1
    0-14-24)32-20-16-28(25)38
    -32;/h1-2,5-22H;/q-2;+2/b
    27-25-,28-25-,29-26-,30-2
    6-,35-31-,35-33-,36-32-,3
    6-34-;;
    SKBPAIUSAREWAJ-JGERCFRHSA-N    		 C#CC1=C2C=CC3=[N]2[Fe]45n6c1ccc6C(=C7[N]
    4=C(C=C7)C(=C8N5C(=C3c9ccccc9)C=C8)C#C)c
    1ccccc1; C#CC1=C2C=CC3=C(c4ccccc4)C5=NC(
    =C(C#C)c6ccc(n6[Fe][N]23)C(=C7C=CC1=N7)c
    8ccccc8)C=C5; C#CC1=C2C=CC3=C(c4ccccc4)C
    5=NC(=C(C#C)c6ccc(n6[Fe][N@]23)C(=C7C=CC
    1=N7)c8ccccc8)C=C5    		 5,15-Bisethynyl-10,20-diphenylporphyrin containing FE
    46371
    WVQ    		 0 C10 H14 N5 O8 P InChI=1S/C10H14N5O8P/c11-
    10-14-8(7(12-3-16)9(18)15
    -10)13-6-1-4(17)5(23-6)2-
    22-24(19,20)21/h3-6,17H,1
    -2H2,(H2,19,20,21)(H3,11,
    13,14,15,18)/b12-7+/t4-,5
    +,6+/m0/s1;
    ZSDJBOZQMXOVIY-CTYKPTQGSA-N    		 C1C(C(OC1NC2=NC(=NC(=O)C2=NC=O)N)COP(=O)
    (O)O)O; NC1=NC(=O)C(=NC=O)C(=N1)N[CH]2C[
    CH](O)[CH](CO[P](O)(O)=O)O2; O=P(O)(O)OC
    C1OC(NC\2=NC(N)=NC(=O)C/2=N\C=O)CC1O; C1
    [C@@H]([C@H](O[C@H]1NC\2=NC(=NC(=O)/C2=N
    /C=O)N)COP(=O)(O)O)O; NC1=NC(=O)C(=NC=O)
    C(=N1)N[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)
    =O)O2    		 N-[(5E)-2-amino-5-(formylimino)-6-oxo-5,6-dihydropyrimidin-4-yl]-2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosylamine
    46372
    WVR    		 1 C18 H20 N2 O3 S InChI=1S/C18H20N2O3S/c19-
    24(22,23)13-8-9-17-16(10-
    13)14-2-1-3-15(14)18(20-1
    7)11-4-6-12(21)7-5-11/h4-
    10,14-15,18,20-21H,1-3H2,
    (H2,19,22,23)/t14-,15+,18
    +/m0/s1;
    YTRNAPVVNQGWNF-HDMKZQKVSA-N    		 c1cc(ccc1C2C3CCCC3c4cc(ccc4N2)S(=O)(=O)N
    )O; c1cc(ccc1[C@@H]2[C@@H]3CCC[C@@H]3c4c
    c(ccc4N2)S(=O)(=O)N)O; N[S](=O)(=O)c1ccc
    2N[CH]([CH]3CCC[CH]3c2c1)c4ccc(O)cc4; N[
    S](=O)(=O)c1ccc2N[C@@H]([C@@H]3CCC[C@@H]
    3c2c1)c4ccc(O)cc4; NS(=O)(=O)c1ccc2NC(C3
    CCCC3c2c1)c1ccc(O)cc1    		 (3aR,4S,9bS)-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide
    46373
    WVU
    ZINC000000161392    		 1 C12 H14 N2 O3 InChI=1S/C12H14N2O3/c15-1
    1-8-14(7-6-13-11)12(16)17
    -9-10-4-2-1-3-5-10/h1-5H,
    6-9H2,(H,13,15);
    BAHFPJFBMJTOPU-UHFFFAOYSA-N    		 O=C1CN(CCN1)C(=O)OCc2ccccc2; c1ccc(cc1)C
    OC(=O)N2CCNC(=O)C2    		 (phenylmethyl) 3-oxidanylidenepiperazine-1-carboxylate
    46374
    WVV
    CHEMBL122977
    ZINC000002574076    		 4 C13 H9 F O2 InChI=1S/C13H9FO2/c14-12-
    7-2-1-6-11(12)9-4-3-5-10(
    8-9)13(15)16/h1-8H,(H,15,
    16);
    KJRAPRROUUCCPO-UHFFFAOYSA-N    		 c1ccc(c(c1)c2cccc(c2)C(=O)O)F; OC(=O)c1c
    ccc(c1)c2ccccc2F    		 3-(2-fluorophenyl)benzoic acid
    46375
    WVW    		 2 C18 H20 N2 O3 S InChI=1S/C18H20N2O3S/c19-
    24(22,23)13-8-9-17-16(10-
    13)14-2-1-3-15(14)18(20-1
    7)11-4-6-12(21)7-5-11/h4-
    10,14-15,18,20-21H,1-3H2,
    (H2,19,22,23)/t14-,15+,18
    +/m1/s1;
    YTRNAPVVNQGWNF-VKJFTORMSA-N    		 c1cc(ccc1C2C3CCCC3c4cc(ccc4N2)S(=O)(=O)N
    )O; c1cc(ccc1[C@H]2[C@H]3CCC[C@H]3c4cc(c
    cc4N2)S(=O)(=O)N)O; N[S](=O)(=O)c1ccc2N[
    CH]([CH]3CCC[CH]3c2c1)c4ccc(O)cc4; N[S](
    =O)(=O)c1ccc2N[C@H]([C@H]3CCC[C@H]3c2c1)
    c4ccc(O)cc4; NS(=O)(=O)c1ccc2NC(C3CCCC3c
    2c1)c1ccc(O)cc1    		 (3aS,4R,9bR)-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide
    46376
    WVY    		 1 C17 H19 N3 O3 InChI=1S/C17H19N3O3/c21-1
    6(23-12-14-3-1-8-18-17(14
    )22)11-13-4-6-15(7-5-13)2
    0-10-2-9-19-20/h2,4-7,9-1
    0,14H,1,3,8,11-12H2,(H,18
    ,22)/t14-/m0/s1;
    BBSKBVDQKLCENN-AWEZNQCLSA-N    		 c1cnn(c1)c2ccc(cc2)CC(=O)OC[C@@H]3CCCNC3
    =O; O=C(Cc1ccc(cc1)n2cccn2)OC[C@@H]3CCCN
    C3=O; c3nn(c2ccc(CC(OCC1C(NCCC1)=O)=O)cc
    2)cc3; O=C(Cc1ccc(cc1)n2cccn2)OC[CH]3CCC
    NC3=O; c1cnn(c1)c2ccc(cc2)CC(=O)OCC3CCCN
    C3=O    		 [(3S)-2-oxopiperidin-3-yl]methyl [4-(1H-pyrazol-1-yl)phenyl]acetate
    46377
    WVZ
    ZINC000000227130    		 1 C15 H13 N O InChI=1S/C15H13NO/c17-14-
    10-12-8-4-5-9-13(12)15(16
    -14)11-6-2-1-3-7-11/h1-9,
    15H,10H2,(H,16,17)/t15-/m
    0/s1;
    IAOCKKZVKNCZPK-HNNXBMFYSA-N    		 O=C1Cc2ccccc2[CH](N1)c3ccccc3; O=C1Cc2cc
    ccc2[C@@H](N1)c3ccccc3; c1ccc(cc1)C2c3cc
    ccc3CC(=O)N2; c1ccc(cc1)[C@H]2c3ccccc3CC
    (=O)N2    		 (1~{S})-1-phenyl-2,4-dihydro-1~{H}-isoquinolin-3-one
    46378
    WW0    		 2 C12 H16 N4 O2 InChI=1S/C12H16N4O2/c1-3-
    7(4-2)14-11(17)8-5-6-13-1
    0-9(8)15-12(18)16-10/h5-7
    H,3-4H2,1-2H3,(H,14,17)(H
    2,13,15,16,18);
    YCKAXCQPMUENML-UHFFFAOYSA-N    		 CCC(CC)NC(=O)c1ccnc2c1nc([nH]2)O; CCC(CC
    )NC(=O)c1ccnc2[nH]c(O)nc12; CCC(CC)NC(=O
    )c1ccnc2[NH]c(O)nc12    		 2-hydroxy-N-(pentan-3-yl)-3H-imidazo[4,5-b]pyridine-7-carboxamide
    46379
    WW1    		 0 C12 H13 N5 S InChI=1S/C12H13N5S/c1-9(1
    0-5-3-2-4-6-10)7-18-12-16
    -15-11-13-8-14-17(11)12/h
    2-6,8-9H,7H2,1H3,(H,13,14
    ,15)/t9-/m0/s1;
    MWDGBNUBPZOQNW-VIFPVBQESA-N    		 CC(CSc1nnc2n1nc[nH]2)c3ccccc3; C[CH](CSc
    1nnc2[nH]cnn12)c3ccccc3; C[C@@H](CSc1nnc
    2n1nc[nH]2)c3ccccc3; C[C@@H](CSc1nnc2[nH
    ]cnn12)c3ccccc3; c3nc1n(c(nn1)SCC(c2cccc
    c2)C)n3    		 3-{[(2R)-2-phenylpropyl]sulfanyl}-7H-[1,2,4]triazolo[4,3-b][1,2,4]triazole
    46380
    WW2    		 5 C7 H14 F O2 P InChI=1S/C7H14FO2P/c1-11(
    8,9)10-7-5-3-2-4-6-7/h7H,
    2-6H2,1H3/t11-/m0/s1;
    SNTRKUOVAPUGAY-NSHDSACASA-N    		 C[P@](=O)(OC1CCCCC1)F; C[P@](F)(=O)OC1CC
    CCC1; CP(=O)(OC1CCCCC1)F; C[P](F)(=O)OC1
    CCCCC1; O=P(F)(OC1CCCCC1)C    		 cyclohexyl (S)-methylphosphonofluoridoate;
    Cyclosarin
    46381
    WW3
    ZINC000000080373    		 1 C12 H18 N4 O2 S InChI=1S/C12H18N4O2S/c13-
    19(17,18)12-7-5-11(6-8-12
    )14-15-16-9-3-1-2-4-10-16
    /h5-8H,1-4,9-10H2,(H2,13,
    17,18)/b15-14+;
    CIAKXEZVKQYCME-CCEZHUSRSA-N    		 c1cc(ccc1N=NN2CCCCCC2)S(=O)(=O)N; c1cc(c
    cc1/N=N/N2CCCCCC2)S(=O)(=O)N; O=S(=O)(N)
    c2ccc(/N=N/N1CCCCCC1)cc2; N[S](=O)(=O)c1
    ccc(cc1)N=NN2CCCCCC2    		 4-[(E)-azepan-1-yldiazenyl]benzenesulfonamide
    46382
    WW4    		 1 C14 H15 N5 S InChI=1S/C14H15N5S/c1-3-1
    6-13-11(1)14(18-9-17-13)1
    9-5-2-10(8-19)7-12-15-4-6
    -20-12/h1,3-4,6,9-10H,2,5
    ,7-8H2,(H,16,17,18)/t10-/
    m1/s1;
    XUBYDFCDYPJZTA-SNVBAGLBSA-N    		 c1c[nH]c2c1c(ncn2)N3CC[C@@H](C3)Cc4nccs4
    ; c1c[nH]c2c1c(ncn2)N3CCC(C3)Cc4nccs4; n
    1ccc2c1ncnc2N4CCC(Cc3nccs3)C4; C1CN(C[CH
    ]1Cc2sccn2)c3ncnc4[nH]ccc34; C1CN(C[C@H]
    1Cc2sccn2)c3ncnc4[nH]ccc34    		 4-{(3R)-3-[(1,3-thiazol-2-yl)methyl]pyrrolidin-1-yl}-7H-pyrrolo[2,3-d]pyrimidine
    46383
    WW6
    ZINC000002169539    		 1 C15 H19 Cl N2 O2 S InChI=1S/C15H19ClN2O2S/c1
    6-14-8-4-7-13-12(14)6-5-9
    -15(13)21(19,20)18-11-3-1
    -2-10-17/h4-9,18H,1-3,10-
    11,17H2;
    SYLYAVTWUBDUGM-UHFFFAOYSA-N    		 NCCCCCN[S](=O)(=O)c1cccc2c(Cl)cccc12; c1
    cc2c(cccc2Cl)c(c1)S(=O)(=O)NCCCCCN; NCCC
    CCNS(=O)(=O)c1cccc2c1cccc2Cl    		 N-(5-aminopentyl)-5-chloronaphthalene-1-sulfonamide
    46384
    WW7
    CHEMBL41631
    DB04513
    ZINC000001649496    		 5 C16 H21 Cl N2 O2 S InChI=1S/C16H21ClN2O2S/c1
    7-15-9-5-8-14-13(15)7-6-1
    0-16(14)22(20,21)19-12-4-
    2-1-3-11-18/h5-10,19H,1-4
    ,11-12,18H2;
    IDEHCMNLNCJQST-UHFFFAOYSA-N    		 c1cc2c(cccc2Cl)c(c1)S(=O)(=O)NCCCCCCN; O
    =S(=O)(c1cccc2c1cccc2Cl)NCCCCCCN; NCCCCC
    CN[S](=O)(=O)c1cccc2c(Cl)cccc12    		 N-(6-AMINOHEXYL)-5-CHLORO-1-NAPHTHALENESULFONAMIDE
    46385
    WW8
    CHEMBL1236726
    ZINC000043199963    		 2 C35 H38 Cl2 N6 O InChI=1S/C35H38Cl2N6O/c1-
    40(2)17-7-18-41(3)28-16-1
    9-42(22-28)35(44)33-31(29
    -15-14-27(37)20-30(29)39-
    33)34-32(25-8-5-4-6-9-25)
    38-23-43(34)21-24-10-12-2
    6(36)13-11-24/h4-6,8-15,2
    0,23,28,39H,7,16-19,21-22
    H2,1-3H3/t28-/m0/s1;
    LWWQYOWAPGRPRH-NDEPHWFRSA-N    		 CN(C)CCCN(C)[CH]1CCN(C1)C(=O)c2[nH]c3cc(
    Cl)ccc3c2c4n(Cc5ccc(Cl)cc5)cnc4c6ccccc6;
    CN(C)CCCN(C)C1CCN(C1)C(=O)c2c(c3ccc(cc3
    [nH]2)Cl)c4c(ncn4Cc5ccc(cc5)Cl)c6ccccc6;
    C[N@@](CCCN(C)C)[C@H]1CCN(C1)C(=O)c2c(c
    3ccc(cc3[nH]2)Cl)c4c(ncn4Cc5ccc(cc5)Cl)c
    6ccccc6; CN(C)CCCN(C)[C@H]1CCN(C1)C(=O)c
    2[nH]c3cc(Cl)ccc3c2c4n(Cc5ccc(Cl)cc5)cnc
    4c6ccccc6    		 N-[(3S)-1-({6-chloro-3-[1-(4-chlorobenzyl)-4-phenyl-1H-imidazol-5-yl]-1H-indol-2-yl}carbonyl)pyrrolidin-3-yl]-N,N',N'-trimethylpropane-1,3-diamine
    46386
    WW9    		 1 C17 H23 Cl N2 O2 S InChI=1S/C17H23ClN2O2S/c1
    8-16-10-6-9-15-14(16)8-7-
    11-17(15)23(21,22)20-13-5
    -3-1-2-4-12-19/h6-11,20H,
    1-5,12-13,19H2;
    YQJOLFJTZRVABX-UHFFFAOYSA-N    		 NCCCCCCCN[S](=O)(=O)c1cccc2c(Cl)cccc12;
    NCCCCCCCNS(=O)(=O)c1cccc2c1cccc2Cl; c1cc
    2c(cccc2Cl)c(c1)S(=O)(=O)NCCCCCCCN    		 N-(7-aminoheptyl)-5-chloronaphthalene-1-sulfonamide
    46387
    WWB    		 0 C16 H20 N2 O2 InChI=1S/C16H20N2O2/c1-10
    (2)3-4-11-5-6-15-13(7-11)
    12(9-18-15)8-14(17)16(19)
    20/h3,5-7,9,14,18H,4,8,17
    H2,1-2H3,(H,19,20)/t14-/m
    0/s1;
    KYRHPEKHQPVXCJ-AWEZNQCLSA-N    		 CC(C)=CCc1ccc2[nH]cc(C[CH](N)C(O)=O)c2c1
    ; CC(C)=CCc1ccc2[nH]cc(C[C@H](N)C(O)=O)c
    2c1; O=C(O)C(N)Cc1c[NH]c2ccc(cc21)C\C=C(
    /C)C; CC(=CCc1ccc2c(c1)c(c[nH]2)CC(C(=O)
    O)N)C; CC(=CCc1ccc2c(c1)c(c[nH]2)C[C@@H]
    (C(=O)O)N)C    		 5-(3-methylbut-2-en-1-yl)-L-tryptophan
    46388
    WWC    		 2 C10 H12 N6 O InChI=1S/C10H12N6O/c1-10(
    2-3-10)9(17)16-15-8-6-7(1
    2-4-11-6)13-5-14-8/h4-5H,
    2-3H2,1H3,(H,16,17)(H2,11
    ,12,13,14,15);
    NBIADPZZLKISOX-UHFFFAOYSA-N    		 CC1(CC1)C(=O)NNc1ncnc2nc[NH]c12; CC1(CC1
    )C(=O)NNc2c3c(nc[nH]3)ncn2; CC1(CC1)C(=O
    )NNc2ncnc3nc[nH]c23    		 1-methyl-N'-(7H-purin-6-yl)cyclopropane-1-carbohydrazide
    46389
    WWE    		 2 C17 H34 O2 S InChI=1S/C17H34O2S/c1-4-5
    -6-7-8-9-10-11-12-13-14-2
    0-17(2,3)15-16(18)19/h4-1
    5H2,1-3H3,(H,18,19);
    FVOHTIJLQOWWCZ-UHFFFAOYSA-N    		 CCCCCCCCCCCCSC(C)(C)CC(O)=O; CCCCCCCCCCC
    CSC(C)(C)CC(=O)O    		 3-dodecylsulfanyl-3-methyl-butanoic acid
    46390
    WWF
    ZINC000030730133    		 1 C17 H29 N4 O8 P2 S InChI=1S/C17H28N4O8P2S/c1
    -10(2)7-14(22)17-21(9-13-
    8-19-12(4)20-16(13)18)11(
    3)15(32-17)5-6-28-31(26,2
    7)29-30(23,24)25/h8,10,14
    ,22H,5-7,9H2,1-4H3,(H4-,1
    8,19,20,23,24,25,26,27)/p
    +1/t14-/m1/s1;
    OZAWOYZVNPQFFO-CQSZACIVSA-O    		 Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(CC(C)C)O)CC
    OP(=O)(O)OP(=O)(O)O; Cc1c(sc([n+]1Cc2cnc
    (nc2N)C)[C@@H](CC(C)C)O)CCO[P@@](=O)(O)O
    P(=O)(O)O; CC(C)C[CH](O)c1sc(CCO[P](O)(=
    O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N; O
    =P(O)(O)OP(=O)(O)OCCc1sc([n+](c1C)Cc2cnc
    (nc2N)C)C(O)CC(C)C; CC(C)C[C@@H](O)c1sc(
    CCO[P@](O)(=O)O[P](O)(O)=O)c(C)[n+]1Cc2c
    nc(C)nc2N    		 C2-1-HYDROXY-3-METHYL-BUTYL-THIAMIN
    46391
    WWH    		 2 C18 H28 N6 O InChI=1S/C18H28N6O/c1-2-1
    4(24-15(25)9-8-13-6-4-3-5
    -7-13)10-19-17-16-18(21-1
    1-20-16)23-12-22-17/h11-1
    4H,2-10H2,1H3,(H,24,25)(H
    2,19,20,21,22,23)/t14-/m0
    /s1;
    YUSKQHZYIKIRME-AWEZNQCLSA-N    		 CC[C@@H](CNc1c2c([nH]cn2)ncn1)NC(=O)CCC3
    CCCCC3; CCC(NC(=O)CCC1CCCCC1)CNc1ncnc2[N
    H]cnc21; CC[CH](CNc1ncnc2[nH]cnc12)NC(=O
    )CCC3CCCCC3; CC[C@@H](CNc1ncnc2[nH]cnc12
    )NC(=O)CCC3CCCCC3; CCC(CNc1c2c([nH]cn2)n
    cn1)NC(=O)CCC3CCCCC3    		 3-cyclohexyl-N-{(2S)-1-[(9H-purin-6-yl)amino]butan-2-yl}propanamide
    46392
    WWJ    		 1 C17 H22 N6 O InChI=1S/C17H22N6O/c1-3-1
    3-8-18-16-15(13)17(20-10-
    19-16)23-6-4-5-12(9-23)7-
    14-21-11(2)22-24-14/h8,10
    ,12H,3-7,9H2,1-2H3,(H,18,
    19,20)/t12-/m1/s1;
    AUNHHPCCLQISEV-GFCCVEGCSA-N    		 CCc1c[nH]c2c1c(ncn2)N3CCC[C@@H](C3)Cc4nc
    (no4)C; CCc1c[nH]c2ncnc(N3CCC[CH](C3)Cc4
    onc(C)n4)c12; c1(ncnc2c1c(CC)cn2)N3CCCC(
    C3)Cc4nc(C)no4; CCc1c[nH]c2ncnc(N3CCC[C@
    @H](C3)Cc4onc(C)n4)c12; CCc1c[nH]c2c1c(n
    cn2)N3CCCC(C3)Cc4nc(no4)C    		 5-ethyl-4-{(3R)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-7H-pyrrolo[2,3-d]pyrimidine
    46393
    WWK
    ZINC000095677755    		 1 C15 H30 O2 S InChI=1S/C15H30O2S/c1-2-3
    -4-5-6-7-8-9-10-11-13-18-
    14-12-15(16)17/h2-14H2,1H
    3,(H,16,17);
    VKLOPQHLJNFYKK-UHFFFAOYSA-N    		 CCCCCCCCCCCCSCCC(O)=O; CCCCCCCCCCCCSCCC(
    =O)O    		 3-dodecylsulfanylpropanoic acid
    46394
    WWL
    CHEMBL177166
    ZINC000028021832    		 1 C10 H9 N O4 S3 InChI=1S/C10H9NO4S3/c11-1
    8(14,15)10-7-6-9(16-10)17
    (12,13)8-4-2-1-3-5-8/h1-7
    H,(H2,11,14,15);
    TZFKMKMXMWYTNS-UHFFFAOYSA-N    		 N[S](=O)(=O)c1sc(cc1)[S](=O)(=O)c2ccccc2
    ; c1ccc(cc1)S(=O)(=O)c2ccc(s2)S(=O)(=O)N
    ; O=S(=O)(c1sc(cc1)S(=O)(=O)N)c2ccccc2    		 5-(phenylsulfonyl)thiophene-2-sulfonamide
    46395
    WWN    		 1 C17 H26 N6 O InChI=1S/C17H26N6O/c1-2-1
    3(23-14(24)8-12-6-4-3-5-7
    -12)9-18-16-15-17(20-10-1
    9-15)22-11-21-16/h10-13H,
    2-9H2,1H3,(H,23,24)(H2,18
    ,19,20,21,22)/t13-/m0/s1;
    DESZZRQUGKNYDX-ZDUSSCGKSA-N    		 CC[CH](CNc1ncnc2nc[nH]c12)NC(=O)CC3CCCCC
    3; CC[C@@H](CNc1ncnc2nc[nH]c12)NC(=O)CC3
    CCCCC3; CCC(NC(=O)CC1CCCCC1)CNc1ncnc2nc[
    NH]c12; CCC(CNc1c2c(nc[nH]2)ncn1)NC(=O)C
    C3CCCCC3; CC[C@@H](CNc1c2c(nc[nH]2)ncn1)
    NC(=O)CC3CCCCC3    		 2-cyclohexyl-N-{(2S)-1-[(7H-purin-6-yl)amino]butan-2-yl}acetamide
    46396
    WWO
    CHEMBL4085190
    ZINC000208946400    		 12 C15 H15 F3 N2 O5 S2 InChI=1S/C15H15F3N2O5S2/c
    16-10-11(17)15(26(22,23)7
    -6-21)13(12(18)14(10)27(1
    9,24)25)20-8-9-4-2-1-3-5-
    9/h1-5,20-21H,6-8H2,(H2,1
    9,24,25);
    OLTMJLATLWYQJF-UHFFFAOYSA-N    		 N[S](=O)(=O)c1c(F)c(F)c(c(NCc2ccccc2)c1F
    )[S](=O)(=O)CCO; O=S(=O)(c2c(F)c(F)c(c(F
    )c2NCc1ccccc1)S(=O)(=O)N)CCO; c1ccc(cc1)
    CNc2c(c(c(c(c2S(=O)(=O)CCO)F)F)S(=O)(=O)
    N)F    		 3-(benzylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
    46397
    WWP
    CHEMBL3228672
    ZINC000033814907    		 1 C13 H10 F3 N5 InChI=1S/C13H10F3N5/c14-1
    3(15,16)9-3-1-2-8(4-9)5-2
    1-7-20-11(17)10-12(21)19-
    6-18-10/h1-4,6-7H,5,17H2;
    XBJYKUQVYDSDTN-UHFFFAOYSA-N    		 c1(cc(C(F)(F)F)ccc1)CN3C=NC(=C2N=CN=C23)
    N; c1cc(cc(c1)C(F)(F)F)Cn2cnc(c-3ncnc23)
    N; Nc1ncn(Cc2cccc(c2)C(F)(F)F)c3ncnc13    		 3-{[3-(trifluoromethyl)phenyl]methyl}-3H-purin-6-amine
    46398
    WWQ
    CHEMBL5403027    		 8 C30 H34 N6 O3 InChI=1S/C30H34N6O3/c1-34
    -14-16-35(17-15-34)26-11-
    12-32-27(19-26)30(39)36-1
    3-3-5-24(20-36)29(38)33-2
    5-6-2-4-23(18-25)21-7-9-2
    2(10-8-21)28(31)37/h2,4,6
    -12,18-19,24H,3,5,13-17,2
    0H2,1H3,(H2,31,37)(H,33,3
    8)/t24-/m0/s1;
    KDJWESNUVQMZGH-DEOSSOPVSA-N    		 CN1CCN(CC1)c2ccnc(c2)C(=O)N3CCC[C@@H](C3
    )C(=O)Nc4cccc(c4)c5ccc(cc5)C(=O)N; CN1CC
    N(CC1)c2ccnc(c2)C(=O)N3CCCC(C3)C(=O)Nc4c
    ccc(c4)c5ccc(cc5)C(=O)N; CN1CCN(CC1)c1cc
    (ncc1)C(=O)N1CCCC(C1)C(=O)Nc1cc(ccc1)c1c
    cc(cc1)C(N)=O; CN1CCN(CC1)c2ccnc(c2)C(=O
    )N3CCC[CH](C3)C(=O)Nc4cccc(c4)c5ccc(cc5)
    C(N)=O; CN1CCN(CC1)c2ccnc(c2)C(=O)N3CCC[
    C@@H](C3)C(=O)Nc4cccc(c4)c5ccc(cc5)C(N)=
    O    		 (3S)-N-(4'-carbamoyl[1,1'-biphenyl]-3-yl)-1-[4-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]piperidine-3-carboxamide
    46399
    WWR
    ZINC000000162276    		 1 C10 H10 N2 O InChI=1S/C10H10N2O/c13-10
    -11-6-7-12(10)8-9-4-2-1-3
    -5-9/h1-7H,8H2,(H,11,13);
    MDHGKJCKJNPZKA-UHFFFAOYSA-N    		 c1ccc(cc1)CN2C=CNC2=O; O=C1NC=CN1Cc2cccc
    c2    		 3-(phenylmethyl)-1~{H}-imidazol-2-one
    46400
    WWS    		 1 C11 H9 Cl N6 InChI=1S/C11H9ClN6/c12-7-
    1-2-8(14-3-7)4-18-6-17-10
    (13)9-11(18)16-5-15-9/h1-
    3,5-6H,4,13H2;
    RILIKBFMMNNYNO-UHFFFAOYSA-N    		 c1cc(ncc1Cl)Cn2cnc(c-3ncnc23)N; Nc1ncn(C
    c2ccc(Cl)cn2)c3ncnc13; c1(ncc(cc1)Cl)CN3
    C=NC(=C2N=CN=C23)N    		 3-[(5-chloropyridin-2-yl)methyl]-3H-purin-6-amine
    Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).