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  • Click # to view 2D diagram of the ligand.
  • The 3-letter Ligand ID follows the Chemical Component Dictionary (CCD) used by the PDB database. When availble, the Ligand ID from ChEMBL, DrugBank, and ZINC databases are also listed in the form of CHEMBL*, DB*, and ZINC*, respectively. Click on the Ligand ID to view the ligand at RCSB PDB, ChEMBL, DrugBank or ZINC.
  • Count is the number of BioLiP entries with the ligand. The full statistics is available at lig_frequency.txt. Click Count to search the ligand through BioLiP.
  • If multiple SMILES strings exists for the same ligand, different SMILES are separated by semicolon ";".

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    1601
    1CN
    CHEMBL71611
    DB06891
    ZINC000013520197    		 2 C8 H7 Cl F N5 O4 S3 InChI=1S/C8H7ClFN5O4S3/c9
    -4-1-3(2-5(10)6(4)11)22(1
    8,19)15-7-13-14-8(20-7)21
    (12,16)17/h1-2H,11H2,(H,1
    3,15)(H2,12,16,17);
    HOLJYLOVIHBQHO-UHFFFAOYSA-N    		 O=S(=O)(c1nnc(s1)NS(=O)(=O)c2cc(F)c(N)c(
    Cl)c2)N; c1c(cc(c(c1F)N)Cl)S(=O)(=O)Nc2n
    nc(s2)S(=O)(=O)N; Nc1c(F)cc(cc1Cl)[S](=O
    )(=O)Nc2sc(nn2)[S](N)(=O)=O    		 5-{[(4-AMINO-3-CHLORO-5-FLUOROPHENYL)SULFONYL]AMINO}-1,3,4-THIADIAZOLE-2-SULFONAMIDE
    1602
    1CO    		 3 C6 H12 O3 S InChI=1S/C6H12O3S/c1-6(9,
    2-3-10)4-5(7)8/h9-10H,2-4
    H2,1H3,(H,7,8)/t6-/m1/s1;
    MCHPXVGJHBKMNR-ZCFIWIBFSA-N    		 C[C](O)(CCS)CC(O)=O; O=C(O)CC(O)(C)CCS;
    C[C@@](CCS)(CC(=O)O)O; C[C@@](O)(CCS)CC(
    O)=O; CC(CCS)(CC(=O)O)O    		 (3S)-3-hydroxy-3-methyl-5-sulfanylpentanoic acid
    1603
    1CP
    ZINC000004096877    		 3 C36 H44 N4 O8 InChI=1S/C36H44N4O8/c1-17
    -21(5-9-33(41)42)29-14-26
    -19(3)23(7-11-35(45)46)31
    (39-26)16-28-20(4)24(8-12
    -36(47)48)32(40-28)15-27-
    18(2)22(6-10-34(43)44)30(
    38-27)13-25(17)37-29/h37-
    40H,5-16H2,1-4H3,(H,41,42
    )(H,43,44)(H,45,46)(H,47,
    48);
    WIUGGJKHYQIGNH-UHFFFAOYSA-N    		 Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2
    )c1CCC(O)=O)c(C)c5CCC(O)=O)c(C)c4CCC(O)=
    O)c(C)c3CCC(O)=O; Cc1c2[nH]c(c1CCC(=O)O)
    Cc3c(c(c([nH]3)Cc4c(c(c([nH]4)Cc5c(c(c([
    nH]5)C2)CCC(=O)O)C)CCC(=O)O)C)CCC(=O)O)C
    ; O=C(O)CCc1c(c5nc1Cc2c(c(c(n2)Cc3nc(c(c
    3C)CCC(=O)O)Cc4nc(c(c4C)CCC(=O)O)C5)CCC(
    =O)O)C)C    		 COPROPORPHYRINOGEN I
    1604
    1CQ
    CHEMBL1969042
    ZINC000063298587    		 1 C21 H17 N3 O3 InChI=1S/C21H17N3O3/c25-1
    6-7-1-13(2-8-16)19-20(14-
    3-9-17(26)10-4-14)23-24-2
    1(19)22-15-5-11-18(27)12-
    6-15/h1-12,25-27H,(H2,22,
    23,24);
    VIJBEUTVNBPGIU-UHFFFAOYSA-N    		 Oc1ccc(Nc2n[nH]c(c3ccc(O)cc3)c2c4ccc(O)c
    c4)cc1; c1cc(ccc1c2c([nH]nc2Nc3ccc(cc3)O
    )c4ccc(cc4)O)O; Oc4ccc(c1c(c(nn1)Nc2ccc(
    O)cc2)c3ccc(O)cc3)cc4    		 4,4'-{3-[(4-hydroxyphenyl)amino]-1H-pyrazole-4,5-diyl}diphenol
    1605
    1CR    		 1 C74 H74 N10 O18 S InChI=1S/C74H74N10O18S/c1
    -91-61-26-45-21-49-30-66-
    63(93-3)28-47(49)22-50-31
    -65-62(92-2)27-46(50)20-4
    8(45)29-64(61)94-14-17-97
    -67-32-51-24-55-36-71(101
    -42-58-39-83(80-77-58)12-
    9-73(85)86)69(99-19-16-96
    -66)34-53(55)25-56-37-72(
    102-43-59-40-84(81-78-59)
    13-10-74(87)88)68(98-18-1
    5-95-65)33-52(56)23-54(51
    )35-70(67)100-41-57-38-82
    (79-76-57)11-8-44-4-6-60(
    7-5-44)103(75,89)90/h4-7,
    26-40H,8-25,41-43H2,1-3H3
    ,(H,85,86)(H,87,88)(H2,75
    ,89,90);
    SAIYTGCUDKIERP-UHFFFAOYSA-N    		 COc1cc2c3cc1OCCOc4cc5c(cc4OCc6cn(nn6)CCc
    7ccc(cc7)S(=O)(=O)N)Cc8cc9c(cc8Cc1cc(c(c
    c1C5)OCc1cn(nn1)CCC(=O)O)OCCOc1cc(c(cc1O
    C)Cc1cc(c(cc1C3)OC)OCCO9)C2)OCc1cn(nn1)C
    CC(=O)O; COc1cc2Cc3cc4OCCOc5cc6Cc7cc(OCc
    8cn(CCc9ccc(cc9)[S](N)(=O)=O)nn8)c%10OCC
    Oc%11cc(Cc3cc4OC)c(Cc2cc1OCCOc%12cc(Cc6c
    c5OCc%13cn(CCC(O)=O)nn%13)c(Cc7c%10)cc%1
    2OCc%14cn(CCC(O)=O)nn%14)cc%11OC; O=C(O)
    CCn1nnc(c1)COc%14cc%13c%12cc%14OCCOc2c(O
    C)cc6c(c2)Cc7cc(OC)c8OCCOc4cc(c(cc4OCc3n
    nn(c3)CCC(=O)O)Cc%11cc(OCCOc5c(OC)cc(c(c
    5)C6)Cc7c8)c(OCc9nnn(c9)CCc%10ccc(cc%10)
    S(=O)(=O)N)cc%11C%12)C%13    		 PoPo-2-[4-(2-(4-(methoxy)-1H-1,2,3-triazol-1-yl)ethyl)benzenesulfonamide]-7,12-bis-[3-(4-(methoxy)-1H-1,2,3-triazol-1-yl)propanoic acid]-cryptophane-A;
    3,3'-{[14,21,28-trimethoxy-42-({1-[2-(4-sulfamoylphenyl)ethyl]-1H-1,2,3-triazol-4-yl}methoxy)-9,12,30,33,43,46-hexaoxadecacyclo[20.20.4.3~8,37~.3~16,29~.1~13,17~.1~34,38~.0~3,40~.0~5,49~.0~19,24~.0~26,52~]tetrapentaconta-1(42),2,5,7,13(54),14,16,19,21,23,26,28,34(47),35,37,40,49,51-octadecaene-7,35-diyl]bis(oxymethanediyl-1H-1,2,3-triazole-4,1-diyl)}dipropanoic acid
    1606
    1CS
    CHEMBL1229721
    ZINC000000902231    		 5 C12 H12 Cl N5 O4 S InChI=1S/C12H12ClN5O4S/c1
    -7-14-10(17-12(15-7)22-2)
    16-11(19)18-23(20,21)9-6-
    4-3-5-8(9)13/h3-6H,1-2H3,
    (H2,14,15,16,17,18,19);
    VJYIFXVZLXQVHO-UHFFFAOYSA-N    		 Clc1ccccc1S(=O)(=O)NC(=O)Nc2nc(nc(OC)n2)
    C; Cc1nc(nc(n1)OC)NC(=O)NS(=O)(=O)c2cccc
    c2Cl; COc1nc(C)nc(NC(=O)N[S](=O)(=O)c2cc
    ccc2Cl)n1    		 1-(2-CHLOROPHENYLSULFONYL)-3-(4-METHOXY-6-METHYL-L,3,5-TRIAZIN-2-YL)UREA
    1607
    1CT
    ZINC000009184369    		 1 C15 H13 F3 N O5 P InChI=1S/C15H13F3NO5P/c16
    -15(17,18)10-5-1-2-6-11(1
    0)19-14(20)9-24-12-7-3-4-
    8-13(12)25(21,22)23/h1-8H
    ,9H2,(H,19,20)(H2,21,22,2
    3);
    GAFDGQORYPFURN-UHFFFAOYSA-N    		 c1ccc(c(c1)C(F)(F)F)NC(=O)COc2ccccc2P(=O
    )(O)O; O[P](O)(=O)c1ccccc1OCC(=O)Nc2cccc
    c2C(F)(F)F; FC(F)(F)c1ccccc1NC(=O)COc2cc
    ccc2P(=O)(O)O    		 [2-(2-oxo-2-{[2-(trifluoromethyl)phenyl]amino}ethoxy)phenyl]phosphonic acid
    1608
    1CU    		 0 Cu H2 O InChI=1/Cu.H2O/h;1H2/q+2;
    /rCuH2O/c1-2/h2H2/q+2;
    OTNFTBTWTMXVRF-FFRFHBEEAY    		 [OH2][Cu+2]; O|[Cu++] COPPER ION, 1 WATER COORDINATED
    1609
    1CV
    ZINC000263621258    		 2 C27 H46 N7 O19 P3 S2 InChI=1S/C27H46N7O19P3S2/
    c1-26(2,21(39)24(40)30-5-
    4-15(35)29-6-7-58-17(57)9
    -27(3,41)8-16(36)37)11-50
    -56(47,48)53-55(45,46)49-
    10-14-20(52-54(42,43)44)1
    9(38)25(51-14)34-13-33-18
    -22(28)31-12-32-23(18)34/
    h12-14,17,19-21,25,38-39,
    41,57H,4-11H2,1-3H3,(H,29
    ,35)(H,30,40)(H,36,37)(H,
    45,46)(H,47,48)(H2,28,31,
    32)(H2,42,43,44)/t14-,17-
    ,19-,20-,21+,25-,27+/m1/s
    1;
    YDFKRXILVYQATJ-NLYQEGKRSA-N    		 O=C(O)CC(O)(C)CC(S)SCCNC(=O)CCNC(=O)C(O)
    C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c
    (ncnc12)N)C(O)C3OP(=O)(O)O; C[C@@](C[C@H
    ](S)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@
    @](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H]([C@H
    ]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)
    O)(CC(=O)O)O; CC(C)(COP(=O)(O)OP(=O)(O)O
    CC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)
    C(C(=O)NCCC(=O)NCCSC(CC(C)(CC(=O)O)O)S)O
    ; C[C](O)(C[CH](S)SCCNC(=O)CCNC(=O)[CH](
    O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O
    [CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)
    ncnc23)CC(O)=O; C[C@@](O)(C[C@H](S)SCCNC
    (=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O
    [P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1
    O[P](O)(O)=O)n2cnc3c(N)ncnc23)CC(O)=O
    1610
    1CW
    CHEMBL1650630
    ZINC000000088619    		 1 C7 H7 N O3 InChI=1S/C7H7NO3/c8-5-3-1
    -2-4(6(5)9)7(10)11/h1-3,9
    H,8H2,(H,10,11);
    IQGMRVWUTCYCST-UHFFFAOYSA-N    		 c1cc(c(c(c1)N)O)C(=O)O; Nc1cccc(C(O)=O)c
    1O; O=C(O)c1cccc(N)c1O    		 3-amino-2-hydroxybenzoic acid
    1611
    1CX
    DB06892
    ZINC000100034955    		 1 C15 H12 F3 I N2 O3 InChI=1S/C15H12F3IN2O3/c1
    6-10-3-2-9(15(23)21-24-6-
    5-22)14(13(10)18)20-12-4-
    1-8(19)7-11(12)17/h1-4,7,
    13,22H,5-6H2,(H,21,23)/b2
    0-14-/t13-/m1/s1;
    BDLJJGJCIWWATJ-OOHURIHSSA-N    		 Ic2ccc(\N=C1\C(=CC=C(F)C1F)C(=O)NOCCO)c(
    F)c2; c1cc(c(cc1I)F)N=C2C(C(=CC=C2C(=O)N
    OCCO)F)F; OCCONC(=O)C1=CC=C(F)[CH](F)C1=
    Nc2ccc(I)cc2F; OCCONC(=O)C1=CC=C(F)[C@@H
    ](F)C1=Nc2ccc(I)cc2F    		 (5S)-4,5-difluoro-6-[(2-fluoro-4-iodophenyl)imino]-N-(2-hydroxyethoxy)cyclohexa-1,3-diene-1-carboxamide
    1612
    1CY
    CHEMBL747
    DB14763
    ZINC000000001233    		 19 C11 H14 Cl N5 InChI=1S/C11H14ClN5/c1-11
    (2)16-9(13)15-10(14)17(11
    )8-5-3-7(12)4-6-8/h3-6H,1
    -2H3,(H4,13,14,15,16);
    QMNFFXRFOJIOKZ-UHFFFAOYSA-N    		 CC1(N=C(N=C(N1c2ccc(cc2)Cl)N)N)C; CC1(C)
    N=C(N)N=C(N)N1c2ccc(Cl)cc2; Clc1ccc(cc1)
    N2C(=NC(=NC2(C)C)N)N    		 1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine;
    Cycloguanil
    1613
    1CZ
    ZINC000206981075    		 2 C27 H44 N7 O19 P3 S2 InChI=1S/C27H44N7O19P3S2/
    c1-26(2,21(39)24(40)30-5-
    4-15(35)29-6-7-58-17(57)9
    -27(3,41)8-16(36)37)11-50
    -56(47,48)53-55(45,46)49-
    10-14-20(52-54(42,43)44)1
    9(38)25(51-14)34-13-33-18
    -22(28)31-12-32-23(18)34/
    h12-14,19-21,25,38-39,41H
    ,4-11H2,1-3H3,(H,29,35)(H
    ,30,40)(H,36,37)(H,45,46)
    (H,47,48)(H2,28,31,32)(H2
    ,42,43,44)/t14-,19-,20-,2
    1+,25-,27+/m1/s1;
    JVXXLGZQKQFEOB-VRHQGPGLSA-N    		 C[C@](CC(=O)O)(CC(=S)SCCNC(=O)CCNC(=O)[C
    @@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1
    [C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
    P(=O)(O)O)O)O; C[C](O)(CC(O)=O)CC(=S)SCC
    NC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)
    O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P]
    (O)(O)=O)n2cnc3c(N)ncnc23; C[C@](O)(CC(O
    )=O)CC(=S)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(
    C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H](
    [C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)nc
    nc23; O=C(O)CC(O)(C)CC(=S)SCCNC(=O)CCNC(
    =O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(
    n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O; CC(C)
    (COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c
    2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS
    C(=S)CC(C)(CC(=O)O)O)O
    1614
    1D0
    ZINC000098207946    		 6 C17 H20 N3 O8 P InChI=1S/C17H20N3O8P/c1-1
    0-16(22)12(11(6-18-10)9-2
    8-29(25,26)27)7-19-14(17(
    23)24)8-20-13-4-2-3-5-15(
    13)21/h2-6,20-22H,7-9H2,1
    H3,(H,23,24)(H2,25,26,27)
    /b19-14+;
    MKNJFLJOSVXALN-XMHGGMMESA-N    		 Cc1ncc(CO[P](O)(O)=O)c(CN=C(CNc2ccccc2O)
    C(O)=O)c1O; O=C(O)/C(=N/Cc1c(cnc(c1O)C)C
    OP(=O)(O)O)CNc2ccccc2O; Cc1c(c(c(cn1)COP
    (=O)(O)O)CN=C(CNc2ccccc2O)C(=O)O)O; Cc1c
    (c(c(cn1)COP(=O)(O)O)C/N=C(\CNc2ccccc2O)
    /C(=O)O)O    		 (2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]-3-[(2-hydroxyphenyl)amino]propanoic acid
    1615
    1D1
    ZINC000095921023    		 1 C18 H23 N5 O InChI=1S/C18H23N5O/c1-3-1
    4-18(24)22(2)15-11-20-16(
    13-9-6-10-19-13)21-17(15)
    23(14)12-7-4-5-8-12/h6,9-
    12,14,19H,3-5,7-8H2,1-2H3
    /t14-/m1/s1;
    DBHNCRPFJNHKDP-CQSZACIVSA-N    		 CC[C@@H]1C(=O)N(c2cnc(nc2N1C3CCCC3)c4ccc
    [nH]4)C; CC[C@H]1N(C2CCCC2)c3nc(ncc3N(C)
    C1=O)c4[nH]ccc4; CC[CH]1N(C2CCCC2)c3nc(n
    cc3N(C)C1=O)c4[nH]ccc4; O=C1N(c3cnc(nc3N
    (C1CC)C2CCCC2)c4cccn4)C; CCC1C(=O)N(c2cn
    c(nc2N1C3CCCC3)c4ccc[nH]4)C    		 (7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(1H-pyrrol-2-yl)-7,8-dihydropteridin-6(5H)-one
    1616
    1D2
    ZINC000058632974    		 2 C20 H39 N O3 InChI=1S/C20H39NO3/c1-16-
    15-18(21(2)3)19(22)20(23-
    16)24-17-13-11-9-7-5-4-6-
    8-10-12-14-17/h16-20,22H,
    4-15H2,1-3H3/t16-,18+,19-
    ,20+/m1/s1;
    KZKWNNFETLOBHX-MDNKFWRPSA-N    		 C[C@@H]1C[C@@H]([C@@H](O)[C@@H](O1)OC2CC
    CCCCCCCCC2)N(C)C; CC1CC(C(C(O1)OC2CCCCCC
    CCCCC2)O)N(C)C; C[C@@H]1C[C@@H]([C@H]([C
    @@H](O1)OC2CCCCCCCCCCC2)O)N(C)C; C[CH]1C
    [CH]([CH](O)[CH](O1)OC2CCCCCCCCCCC2)N(C)
    C; O(C1CCCCCCCCCCC1)C2OC(CC(N(C)C)C2O)C    		 CYCLODODECYL 3,4,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA-D-XYLO-HEXOPYRANOSIDE
    1617
    1D4
    ZINC000058660870    		 2 C21 H41 N O3 InChI=1S/C21H41NO3/c1-17-
    16-19(22(2)3)20(23)21(24-
    17)25-18-14-12-10-8-6-4-5
    -7-9-11-13-15-18/h17-21,2
    3H,4-16H2,1-3H3/t17-,19+,
    20-,21+/m1/s1;
    LWQXCAWVTFBYID-PMXSJFBMSA-N    		 O(C1CCCCCCCCCCCC1)C2OC(CC(N(C)C)C2O)C; C
    [C@@H]1C[C@@H]([C@@H](O)[C@@H](O1)OC2CCC
    CCCCCCCCC2)N(C)C; C[C@@H]1C[C@@H]([C@H](
    [C@@H](O1)OC2CCCCCCCCCCCC2)O)N(C)C; CC1C
    C(C(C(O1)OC2CCCCCCCCCCCC2)O)N(C)C; C[CH]
    1C[CH]([CH](O)[CH](O1)OC2CCCCCCCCCCCC2)N
    (C)C    		 CYCLOTRIDECYL 3,4,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA-D-XYLO-HEXOPYRANOSIDE
    1618
    1D5
    ZINC000098207947    		 2 C21 H13 Br Cl N O5 S2 InChI=1S/C21H13BrClNO5S2/
    c22-11-8-14(30-9-11)18-17
    (19(27)13-5-6-15(23)31-13
    )20(28)21(29)24(18)12-3-1
    -10(2-4-12)7-16(25)26/h1-
    6,8-9,18,28H,7H2,(H,25,26
    )/t18-/m0/s1;
    ZEPDKZCYASACCD-SFHVURJKSA-N    		 OC(=O)Cc1ccc(cc1)N2[C@@H](c3scc(Br)c3)C(
    =C(O)C2=O)C(=O)c4sc(Cl)cc4; O=C(C2=C(O)C
    (=O)N(c1ccc(cc1)CC(=O)O)C2c3scc(Br)c3)c4
    sc(Cl)cc4; c1cc(ccc1CC(=O)O)N2C(C(=C(C2=
    O)O)C(=O)c3ccc(s3)Cl)c4cc(cs4)Br; OC(=O)
    Cc1ccc(cc1)N2[CH](c3scc(Br)c3)C(=C(O)C2=
    O)C(=O)c4sc(Cl)cc4; c1cc(ccc1CC(=O)O)N2[
    C@H](C(=C(C2=O)O)C(=O)c3ccc(s3)Cl)c4cc(c
    s4)Br    		 (4-{(2R)-2-(4-bromothiophen-2-yl)-3-[(5-chlorothiophen-2-yl)carbonyl]-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}phenyl)acetic acid
    1619
    1D6
    ZINC000098207948    		 2 C27 H20 Cl N O7 InChI=1S/C27H20ClNO7/c1-1
    4-3-2-4-16(9-14)24(32)22-
    23(17-11-19(28)26-20(12-1
    7)35-13-36-26)29(27(34)25
    (22)33)18-7-5-15(6-8-18)1
    0-21(30)31/h2-9,11-12,23,
    33H,10,13H2,1H3,(H,30,31)
    /t23-/m0/s1;
    UREMFAJAZZTMEH-QHCPKHFHSA-N    		 Cc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3cc4c(c(c
    3)Cl)OCO4)c5ccc(cc5)CC(=O)O)O; Cc1cccc(c
    1)C(=O)C2=C(O)C(=O)N([CH]2c3cc(Cl)c4OCOc
    4c3)c5ccc(CC(O)=O)cc5; Cc1cccc(c1)C(=O)C
    2=C(O)C(=O)N([C@H]2c3cc(Cl)c4OCOc4c3)c5c
    cc(CC(O)=O)cc5; O=C(O)Cc1ccc(cc1)N5C(=O)
    C(O)=C(C(=O)c2cccc(c2)C)C5c3cc4OCOc4c(Cl
    )c3; Cc1cccc(c1)C(=O)C2=C(C(=O)N([C@H]2c
    3cc4c(c(c3)Cl)OCO4)c5ccc(cc5)CC(=O)O)O    		 {4-[(2S)-2-(7-chloro-1,3-benzodioxol-5-yl)-4-hydroxy-3-(3-methylbenzoyl)-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]phenyl}acetic acid
    1620
    1D8
    ZINC000098207949    		 2 C26 H15 Cl F3 N O7 InChI=1S/C26H15ClF3NO7/c2
    7-17-9-14(10-18-23(17)38-
    11-37-18)20-19(21(32)12-3
    -1-5-15(7-12)26(28,29)30)
    22(33)24(34)31(20)16-6-2-
    4-13(8-16)25(35)36/h1-10,
    20,33H,11H2,(H,35,36)/t20
    -/m0/s1;
    XYQJDZQSXLXEJQ-FQEVSTJZSA-N    		 c1cc(cc(c1)C(F)(F)F)C(=O)C2=C(C(=O)N([C@
    H]2c3cc4c(c(c3)Cl)OCO4)c5cccc(c5)C(=O)O)
    O; c1cc(cc(c1)C(F)(F)F)C(=O)C2=C(C(=O)N(
    C2c3cc4c(c(c3)Cl)OCO4)c5cccc(c5)C(=O)O)O
    ; OC(=O)c1cccc(c1)N2[CH](c3cc(Cl)c4OCOc4
    c3)C(=C(O)C2=O)C(=O)c5cccc(c5)C(F)(F)F;
    FC(F)(F)c1cccc(c1)C(=O)C5=C(O)C(=O)N(c2c
    c(C(=O)O)ccc2)C5c3cc4OCOc4c(Cl)c3; OC(=O
    )c1cccc(c1)N2[C@@H](c3cc(Cl)c4OCOc4c3)C(
    =C(O)C2=O)C(=O)c5cccc(c5)C(F)(F)F    		 3-{(2S)-2-(7-chloro-1,3-benzodioxol-5-yl)-4-hydroxy-5-oxo-3-[3-(trifluoromethyl)benzoyl]-2,5-dihydro-1H-pyrrol-1-yl}benzoic acid
    1621
    1D9
    ZINC000098207950    		 2 C26 H15 F6 N O5 InChI=1S/C26H15F6NO5/c27-
    25(28,29)16-7-1-4-13(10-1
    6)20-19(21(34)14-5-2-8-17
    (11-14)26(30,31)32)22(35)
    23(36)33(20)18-9-3-6-15(1
    2-18)24(37)38/h1-12,20,35
    H,(H,37,38)/t20-/m0/s1;
    MUBQJGQKNOXGPU-FQEVSTJZSA-N    		 c1cc(cc(c1)C(F)(F)F)C2C(=C(C(=O)N2c3cccc
    (c3)C(=O)O)O)C(=O)c4cccc(c4)C(F)(F)F; c1
    cc(cc(c1)C(F)(F)F)[C@H]2C(=C(C(=O)N2c3cc
    cc(c3)C(=O)O)O)C(=O)c4cccc(c4)C(F)(F)F;
    FC(F)(F)c1cccc(c1)C(=O)C3=C(O)C(=O)N(c2c
    ccc(C(=O)O)c2)C3c4cccc(c4)C(F)(F)F; OC(=
    O)c1cccc(c1)N2[CH](c3cccc(c3)C(F)(F)F)C(
    =C(O)C2=O)C(=O)c4cccc(c4)C(F)(F)F; OC(=O
    )c1cccc(c1)N2[C@@H](c3cccc(c3)C(F)(F)F)C
    (=C(O)C2=O)C(=O)c4cccc(c4)C(F)(F)F    		 3-{(5S)-3-hydroxy-2-oxo-4-[3-(trifluoromethyl)benzoyl]-5-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-pyrrol-1-yl}benzoic acid
    1622
    1DA
    CHEMBL115824
    DB04218
    ZINC000003814313    		 15 C11 H14 N4 O4 InChI=1S/C11H14N4O4/c12-5
    -1-2-13-10-7(5)14-4-15(10
    )11-9(18)8(17)6(3-16)19-1
    1/h1-2,4,6,8-9,11,16-18H,
    3H2,(H2,12,13)/t6-,8-,9-,
    11-/m1/s1;
    NVUDDRWKCUAERS-PNHWDRBUSA-N    		 Nc1ccnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](
    O)[C@H]3O; n2c1c(N)ccnc1n(c2)C3OC(C(O)C3
    O)CO; c1cnc2c(c1N)ncn2C3C(C(C(O3)CO)O)O;
    c1cnc2c(c1N)ncn2[C@H]3[C@@H]([C@@H]([C@
    H](O3)CO)O)O; Nc1ccnc2n(cnc12)[CH]3O[CH]
    (CO)[CH](O)[CH]3O    		 1-DEAZA-ADENOSINE
    1623
    1DB
    CHEMBL1208302
    DB06893
    ZINC000001843748    		 1 C10 H22 O3 S InChI=1S/C10H22O3S/c1-2-3
    -4-5-6-7-8-9-10-14(11,12)
    13/h2-10H2,1H3,(H,11,12,1
    3);
    KVGOXGQSTGQXDD-UHFFFAOYSA-N    		 CCCCCCCCCCS(=O)(=O)O; O=S(=O)(O)CCCCCCCC
    CC; CCCCCCCCCC[S](O)(=O)=O    		 1-DECANE-SULFONIC-ACID;
    DECANE-1-SULFONIC ACID
    1624
    1DC
    CHEMBL5027667
    ZINC000014095954    		 1 C18 H18 N4 O2 InChI=1S/C18H18N4O2/c1-12
    (13-8-10-19-11-9-13)20-17
    (23)7-6-16-21-15-5-3-2-4-
    14(15)18(24)22-16/h2-5,8-
    12H,6-7H2,1H3,(H,20,23)(H
    ,21,22,24)/t12-/m0/s1;
    WHSYWXUBGUCCCU-LBPRGKRZSA-N    		 C[C@H](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccn
    cc3; C[C@@H](c1ccncc1)NC(=O)CCC2=Nc3cccc
    c3C(=O)N2; CC(c1ccncc1)NC(=O)CCC2=Nc3ccc
    cc3C(=O)N2; C[CH](NC(=O)CCC1=Nc2ccccc2C(
    =O)N1)c3ccncc3; O=C(NC(c1ccncc1)C)CCC3=N
    c2c(cccc2)C(=O)N3    		 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(pyridin-4-yl)ethyl]propanamide
    1625
    1DD
    CHEMBL1378094
    ZINC000000313624    		 4 C14 H11 F N2 O2 S InChI=1S/C14H11FN2O2S/c1-
    10-16-13-4-2-3-5-14(13)17
    (10)20(18,19)12-8-6-11(15
    )7-9-12/h2-9H,1H3;
    SMGZHCSEIBBFEJ-UHFFFAOYSA-N    		 Cc1nc2ccccc2n1[S](=O)(=O)c3ccc(F)cc3; Cc
    1nc2ccccc2n1S(=O)(=O)c3ccc(cc3)F; Fc1ccc
    (cc1)S(=O)(=O)n2c3ccccc3nc2C    		 1-[(4-fluorophenyl)sulfonyl]-2-methyl-1H-benzimidazole
    1626
    1DE
    ZINC000098207951    		 2 C23 H13 Cl2 N O7 S InChI=1S/C23H13Cl2NO7S/c2
    4-13-7-11(8-14-21(13)33-9
    -32-14)18-17(19(27)15-4-5
    -16(25)34-15)20(28)22(29)
    26(18)12-3-1-2-10(6-12)23
    (30)31/h1-8,18,28H,9H2,(H
    ,30,31)/t18-/m0/s1;
    FYJSIGVCZLLXAT-SFHVURJKSA-N    		 c1cc(cc(c1)N2[C@H](C(=C(C2=O)O)C(=O)c3cc
    c(s3)Cl)c4cc5c(c(c4)Cl)OCO5)C(=O)O; OC(=
    O)c1cccc(c1)N2[CH](c3cc(Cl)c4OCOc4c3)C(=
    C(O)C2=O)C(=O)c5sc(Cl)cc5; c1cc(cc(c1)N2
    C(C(=C(C2=O)O)C(=O)c3ccc(s3)Cl)c4cc5c(c(
    c4)Cl)OCO5)C(=O)O; O=C(C2=C(O)C(=O)N(c1c
    c(C(=O)O)ccc1)C2c4cc3OCOc3c(Cl)c4)c5sc(C
    l)cc5; OC(=O)c1cccc(c1)N2[C@@H](c3cc(Cl)
    c4OCOc4c3)C(=C(O)C2=O)C(=O)c5sc(Cl)cc5    		 3-{(2S)-2-(7-chloro-1,3-benzodioxol-5-yl)-3-[(5-chlorothiophen-2-yl)carbonyl]-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}benzoic acid
    1627
    1DF
    ZINC000037011453    		 18 C8 H7 N O6 InChI=1S/C8H7NO6/c1-15-6-
    3-4(8(11)12)2-5(7(6)10)9(
    13)14/h2-3,10H,1H3,(H,11,
    12);
    AEDVAGWYAKIOIM-UHFFFAOYSA-N    		 [O-][N+](=O)c1cc(cc(OC)c1O)C(=O)O; COc1c
    c(cc(c1O)[N+]([O-])=O)C(O)=O; COc1cc(cc(
    c1O)[N+](=O)[O-])C(=O)O    		 4-hydroxy-3-methoxy-5-nitrobenzoic acid
    1628
    1DG
    ZINC000263620431    		 1 C27 H33 N8 O18 P3 InChI=1S/C27H33N8O18P3/c2
    8-23-17-25(32-10-31-23)35
    (11-33-17)27-22(52-54(41,
    42)43)20(38)16(51-27)9-49
    -56(46,47)53-55(44,45)48-
    8-15-19(37)21(39)26(50-15
    )34-6-3-13(14(7-34)24(29)
    40)18(36)12-1-4-30-5-2-12
    /h1-7,10-11,13,15-16,19-2
    2,26-27,37-39H,8-9H2,(H2,
    29,40)(H,44,45)(H,46,47)(
    H2,28,31,32)(H2,41,42,43)
    /t13-,15-,16-,19-,20-,21-
    ,22-,26-,27-/m1/s1;
    FPZCWRGJBUDVSB-MXUAFQDZSA-N    		 NC(=O)C1=CN(C=C[CH]1C(=O)c2ccncc2)[CH]3O
    [CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]
    ([CH](O[P](O)(O)=O)[CH]4O)n5cnc6c(N)ncnc
    56)[CH](O)[CH]3O; c1cnccc1C(=O)C2C=CN(C=
    C2C(=O)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O
    CC4C(C(C(O4)n5cnc6c5ncnc6N)OP(=O)(O)O)O)
    O)O; c1cnccc1C(=O)[C@@H]2C=CN(C=C2C(=O)N
    )[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O
    )(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@
    @H](O4)n5cnc6c5ncnc6N)OP(=O)(O)O)O)O)O;
    NC(=O)C1=CN(C=C[C@H]1C(=O)c2ccncc2)[C@@H
    ]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)OC[C@
    H]4O[C@H]([C@H](O[P](O)(O)=O)[C@@H]4O)n5
    cnc6c(N)ncnc56)[C@@H](O)[C@H]3O    		 (4R)-ISONICOTINIC-ACETYL-NICOTINAMIDE-ADENINE DINUCLEOTIDE
    1629
    1DH
    CHEMBL2323848
    ZINC000017354929    		 2 C3 H3 Cl N2 S InChI=1S/C3H3ClN2S/c4-2-1
    -6-3(5)7-2/h1H,(H2,5,6);
    SWQWTDAWUSBMGA-UHFFFAOYSA-N    		 Nc1sc(Cl)cn1; c1c(sc(n1)N)Cl; Clc1sc(nc1
    )N    		 5-chloro-1,3-thiazol-2-amine
    1630
    1DI
    CHEMBL1812335
    ZINC000072105413    		 1 C17 H16 Cl2 N2 O InChI=1S/C17H16Cl2N2O/c18
    -14-6-5-11(15(19)8-14)7-1
    6(20)17(22)21-9-12-3-1-2-
    4-13(12)10-21/h1-6,8,16H,
    7,9-10,20H2/t16-/m1/s1;
    JFWNERIMAUEHNN-MRXNPFEDSA-N    		 c1ccc2c(c1)CN(C2)C(=O)C(Cc3ccc(cc3Cl)Cl)
    N; N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N2Cc3cccc
    c3C2; c1ccc2c(c1)CN(C2)C(=O)[C@@H](Cc3cc
    c(cc3Cl)Cl)N; N[CH](Cc1ccc(Cl)cc1Cl)C(=O
    )N2Cc3ccccc3C2; Clc1ccc(c(Cl)c1)CC(N)C(=
    O)N3Cc2ccccc2C3    		 (2R)-2-amino-3-(2,4-dichlorophenyl)-1-(1,3-dihydro-2H-isoindol-2-yl)propan-1-one
    1631
    1DJ
    ZINC000001673125    		 2 C9 H8 O InChI=1S/C9H8O/c1-2-9(10)
    8-6-4-3-5-7-8/h1,3-7,9-10
    H/t9-/m1/s1;
    UIGLAZDLBZDVBL-SECBINFHSA-N    		 C#C[C@H](c1ccccc1)O; O[CH](C#C)c1ccccc1;
    O[C@H](C#C)c1ccccc1; C#CC(c1ccccc1)O; C
    (#C)C(O)c1ccccc1    		 (1R)-1-phenylprop-2-yn-1-ol
    1632
    1DK
    ZINC000013194886    		 2 C26 H23 N O5 S InChI=1S/C26H23NO5S/c1-14
    -11-16(3)19(12-15(14)2)23
    -22(24(30)20-5-4-10-33-20
    )25(31)26(32)27(23)18-8-6
    -17(7-9-18)13-21(28)29/h4
    -12,23,31H,13H2,1-3H3,(H,
    28,29)/t23-/m1/s1;
    BCVUJQWONQBDJX-HSZRJFAPSA-N    		 Cc1cc(c(cc1C)C2C(=C(C(=O)N2c3ccc(cc3)CC(
    =O)O)O)C(=O)c4cccs4)C; Cc1cc(C)c(cc1C)[C
    @H]2N(C(=O)C(=C2C(=O)c3sccc3)O)c4ccc(CC(
    O)=O)cc4; O=C(C2=C(O)C(=O)N(c1ccc(cc1)CC
    (=O)O)C2c3cc(c(cc3C)C)C)c4sccc4; Cc1cc(C
    )c(cc1C)[CH]2N(C(=O)C(=C2C(=O)c3sccc3)O)
    c4ccc(CC(O)=O)cc4    		 {4-[(5R)-3-hydroxy-2-oxo-4-(thiophen-2-ylcarbonyl)-5-(2,4,5-trimethylphenyl)-2,5-dihydro-1H-pyrrol-1-yl]phenyl}acetic acid
    1633
    1DL
    ZINC000098207952    		 2 C23 H16 Br N O5 S InChI=1S/C23H16BrNO5S/c1-
    12-7-8-15(10-16(12)23(29)
    30)25-19(17-9-14(24)11-31
    -17)18(21(27)22(25)28)20(
    26)13-5-3-2-4-6-13/h2-11,
    19,27H,1H3,(H,29,30)/t19-
    /m0/s1;
    YQDONULRFRLRSB-IBGZPJMESA-N    		 Cc1ccc(cc1C(=O)O)N2[C@H](C(=C(C2=O)O)C(=
    O)c3ccccc3)c4cc(cs4)Br; Cc1ccc(cc1C(O)=O
    )N2[CH](c3scc(Br)c3)C(=C(O)C2=O)C(=O)c4c
    cccc4; Cc1ccc(cc1C(=O)O)N2C(C(=C(C2=O)O)
    C(=O)c3ccccc3)c4cc(cs4)Br; Cc1ccc(cc1C(O
    )=O)N2[C@@H](c3scc(Br)c3)C(=C(O)C2=O)C(=
    O)c4ccccc4; Brc1cc(sc1)C3N(C(=O)C(O)=C3C
    (=O)c2ccccc2)c4cc(C(=O)O)c(cc4)C    		 5-[(2R)-3-benzoyl-2-(4-bromothiophen-2-yl)-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]-2-methylbenzoic acid
    1634
    1DM
    DB04040
    ZINC000058632978    		 5 C24 H36 N4 O11 InChI=1S/C24H36N4O11/c29-
    14-19-20(30)21(31)22(32)2
    4(39-19)38-18-10-15(9-17(
    11-18)28(34)35)23(33)25-1
    6(12-26-1-5-36-6-2-26)13-
    27-3-7-37-8-4-27/h9-11,16
    ,19-22,24,29-32H,1-8,12-1
    4H2,(H,25,33)/t19-,20+,21
    +,22-,24+/m1/s1;
    MCMWCTMAKPQTPI-WGNYYXNJSA-N    		 c1c(cc(cc1[N+](=O)[O-])O[C@@H]2[C@@H]([C
    @H]([C@H]([C@H](O2)CO)O)O)O)C(=O)NC(CN3C
    COCC3)CN4CCOCC4; OC[CH]1O[CH](Oc2cc(cc(c
    2)[N+]([O-])=O)C(=O)NC(CN3CCOCC3)CN4CCOC
    C4)[CH](O)[CH](O)[CH]1O; c1c(cc(cc1[N+](
    =O)[O-])OC2C(C(C(C(O2)CO)O)O)O)C(=O)NC(C
    N3CCOCC3)CN4CCOCC4; OC[C@H]1O[C@H](Oc2cc
    (cc(c2)[N+]([O-])=O)C(=O)NC(CN3CCOCC3)CN
    4CCOCC4)[C@H](O)[C@@H](O)[C@H]1O; [O-][N
    +](=O)c4cc(OC1OC(C(O)C(O)C1O)CO)cc(C(=O)
    NC(CN2CCOCC2)CN3CCOCC3)c4    		 N-(2-MORPHOLIN-4-YL-1-MORPHOLIN-4-YLMETHYL-ETHYL)-3-NITRO-5-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-2-YLOXY)-BENZAMIDE
    1635
    1DN
    CHEMBL3128016
    ZINC000098207953    		 1 C20 H17 N7 O2 S InChI=1S/C20H17N7O2S/c1-2
    8-15-8-13-14(9-16(15)29-2
    )27(18(24-13)19-23-5-6-30
    -19)10-3-4-11-12(7-10)25-
    20(22)26-17(11)21/h3-9H,1
    -2H3,(H4,21,22,25,26);
    WHHHBZDVDZWFFO-UHFFFAOYSA-N    		 COc1cc2nc(n(c3ccc4c(N)nc(N)nc4c3)c2cc1OC
    )c5sccn5; n1ccsc1c2nc5c(n2c4cc3nc(nc(N)c
    3cc4)N)cc(OC)c(OC)c5; COc1cc2c(cc1OC)n(c
    (n2)c3nccs3)c4ccc5c(c4)nc(nc5N)N    		 7-[5,6-dimethoxy-2-(1,3-thiazol-2-yl)-1H-benzimidazol-1-yl]quinazoline-2,4-diamine
    1636
    1DO
    CHEMBL24722
    DB06894
    ZINC000001529403    		 5 C12 H26 O InChI=1S/C12H26O/c1-2-3-4
    -5-6-7-8-9-10-11-12-13/h1
    3H,2-12H2,1H3;
    LQZZUXJYWNFBMV-UHFFFAOYSA-N    		 OCCCCCCCCCCCC; CCCCCCCCCCCCO 1-DODECANOL
    1637
    1DP
    ZINC000058632995    		 0 C11 H15 N4 O7 P InChI=1S/C11H15N4O7P/c12-
    5-1-2-13-10-7(5)14-4-15(1
    0)11-9(17)8(16)6(22-11)3-
    21-23(18,19)20/h1-2,4,6,8
    -9,11,16-17H,3H2,(H2,12,1
    3)(H2,18,19,20)/t6-,8-,9-
    ,11-/m1/s1;
    MKNCBTMEOTYSIQ-PNHWDRBUSA-N    		 c1cnc2c(c1N)ncn2C3C(C(C(O3)COP(=O)(O)O)O
    )O; Nc1ccnc2n(cnc12)[CH]3O[CH](CO[P](O)(
    O)=O)[CH](O)[CH]3O; c1cnc2c(c1N)ncn2[C@H
    ]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O
    ; O=P(O)(O)OCC3OC(n2cnc1c(N)ccnc12)C(O)C
    3O; Nc1ccnc2n(cnc12)[C@@H]3O[C@H](CO[P](
    O)(O)=O)[C@@H](O)[C@H]3O    		 N1-deaza-adenosine-5'-monophosphate;
    3-(5-O-phosphono-beta-D-ribofuranosyl)-3H-imidazo[4,5-b]pyridin-7-amine
    1638
    1DQ
    CHEMBL2324236
    ZINC000008698428    		 2 C4 H3 F3 N2 InChI=1S/C4H3F3N2/c5-4(6,
    7)3-1-8-2-9-3/h1-2H,(H,8,
    9);
    DFLGRTIPTPCKPJ-UHFFFAOYSA-N    		 FC(F)(F)c1cncn1; c1c([nH]cn1)C(F)(F)F; F
    C(F)(F)c1[nH]cnc1    		 5-(trifluoromethyl)-1H-imidazole
    1639
    1DR
    CHEMBL583972
    ZINC000044712566    		 1 C15 H10 N2 O InChI=1S/C15H10N2O/c18-8-
    9-7-16-14-10(9)5-6-12-11-
    3-1-2-4-13(11)17-15(12)14
    /h1-8,16-17H;
    VWNCOFUKBTYAON-UHFFFAOYSA-N    		 O=Cc1c[nH]c2c3[nH]c4ccccc4c3ccc12; O=Cc4
    c3c(c2nc1c(cccc1)c2cc3)nc4; c1ccc2c(c1)c
    3ccc4c(c[nH]c4c3[nH]2)C=O    		 1,10-dihydropyrrolo[2,3-a]carbazole-3-carbaldehyde
    1640
    1DS
    ZINC000098207954    		 4 C22 H40 O12 InChI=1S/C22H40O12/c1-2-3
    -4-5-6-7-8-9-15(25)31-12-
    22(20(30)17(27)14(11-24)3
    3-22)34-21-19(29)18(28)16
    (26)13(10-23)32-21/h13-14
    ,16-21,23-24,26-30H,2-12H
    2,1H3/t13-,14-,16-,17+,18
    -,19-,20+,21+,22+/m1/s1;
    DSDLUVQAJPJFTK-AJFJJNJGSA-N    		 CCCCCCCCCC(=O)OC[C@]1(O[C@H](CO)[C@H](O)
    [C@@H]1O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@@
    H](O)[C@H]2O; O=C(OCC2(OC1OC(CO)C(O)C(O)
    C1O)OC(C(O)C2O)CO)CCCCCCCCC; CCCCCCCCCC(
    =O)OCC1(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO
    )O)O)O; CCCCCCCCCC(=O)OC[C@@]1([C@H]([C@
    H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@@H](
    [C@@H]([C@H](O2)CO)O)O)O; CCCCCCCCCC(=O)
    OC[C]1(O[CH](CO)[CH](O)[CH]1O)O[CH]2O[CH
    ](CO)[CH](O)[CH](O)[CH]2O    		 1-O-decanoyl-beta-D-tagatofuranosyl beta-D-allopyranoside
    1641
    1DT
    ZINC000095920539    		 1 C18 H18 N4 O2 InChI=1S/C18H18N4O2/c1-11
    (12-7-8-12)21-18(23)14-9-
    19-17-16(14)22-15(10-20-1
    7)24-13-5-3-2-4-6-13/h2-6
    ,9-12H,7-8H2,1H3,(H,19,20
    )(H,21,23)/t11-/m0/s1;
    TUNBOTWJAARGCJ-NSHDSACASA-N    		 C[CH](NC(=O)c1c[nH]c2ncc(Oc3ccccc3)nc12)
    C4CC4; C[C@@H](C1CC1)NC(=O)c2c[nH]c3c2nc
    (cn3)Oc4ccccc4; C[C@H](NC(=O)c1c[nH]c2nc
    c(Oc3ccccc3)nc12)C4CC4; CC(C1CC1)NC(=O)c
    2c[nH]c3c2nc(cn3)Oc4ccccc4; O=C(c3c2nc(O
    c1ccccc1)cnc2nc3)NC(C)C4CC4    		 N-[(1S)-1-cyclopropylethyl]-2-phenoxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
    1642
    1DU
    CHEMBL2323546
    ZINC000001671842    		 2 C5 H8 N2 O InChI=1S/C5H8N2O/c8-5-4-7
    -3-1-2-6-7/h1-3,8H,4-5H2;
    DXFBKDSQMUFYLD-UHFFFAOYSA-N    		 OCCn1nccc1; OCCn1cccn1; c1cnn(c1)CCO 2-(1H-pyrazol-1-yl)ethanol
    1643
    1DV
    CHEMBL2323846
    ZINC000004693290    		 2 C5 H5 F3 N2 InChI=1S/C5H5F3N2/c1-3-2-
    4(10-9-3)5(6,7)8/h2H,1H3,
    (H,9,10);
    DLCHCAYDSKIFIN-UHFFFAOYSA-N    		 Cc1cc(n[nH]1)C(F)(F)F; FC(F)(F)c1nnc(c1)
    C; Cc1[nH]nc(c1)C(F)(F)F    		 5-methyl-3-(trifluoromethyl)-1H-pyrazole
    1644
    1DW
    CHEMBL1982591
    ZINC000001857510    		 2 C7 H5 Br O2 InChI=1S/C7H5BrO2/c8-7-2-
    1-6(10)3-5(7)4-9/h1-4,10H;
    SCRQAWQJSSKCFN-UHFFFAOYSA-N    		 c1cc(c(cc1O)C=O)Br; O=Cc1cc(O)ccc1Br; Oc
    1ccc(Br)c(C=O)c1    		 2-bromo-5-hydroxybenzaldehyde
    1645
    1DX
    CHEMBL5303375
    ZINC000003934945    		 4 C35 H33 F4 N O5 InChI=1S/C35H33F4NO5/c36-
    31-16-17-32(45-23-25-6-8-
    26(9-7-25)27-12-14-30(15-
    13-27)35(37,38)39)29(21-3
    1)18-20-40(19-2-1-3-33(41
    )42)22-24-4-10-28(11-5-24
    )34(43)44/h4-17,21H,1-3,1
    8-20,22-23H2,(H,41,42)(H,
    43,44);
    CRQMDXFUKDWARU-UHFFFAOYSA-N    		 OC(=O)CCCCN(CCc1cc(F)ccc1OCc2ccc(cc2)c3c
    cc(cc3)C(F)(F)F)Cc4ccc(cc4)C(O)=O; c1cc(
    ccc1CN(CCCCC(=O)O)CCc2cc(ccc2OCc3ccc(cc3
    )c4ccc(cc4)C(F)(F)F)F)C(=O)O; c1cc(ccc1C
    [N@@](CCCCC(=O)O)CCc2cc(ccc2OCc3ccc(cc3)
    c4ccc(cc4)C(F)(F)F)F)C(=O)O; O=C(O)c1ccc
    (cc1)CN(CCCCC(=O)O)CCc4cc(F)ccc4OCc3ccc(
    c2ccc(cc2)C(F)(F)F)cc3    		 4-({(4-carboxybutyl)[2-(5-fluoro-2-{[4'-(trifluoromethyl)biphenyl-4-yl]methoxy}phenyl)ethyl]amino}methyl)benzoic acid
    1646
    1DY
    CHEMBL2314698
    ZINC000013149824    		 4 C25 H22 N4 O4 InChI=1S/C25H22N4O4/c1-33
    -21-9-5-4-8-20(21)28-24(3
    1)16-10-12-17(13-11-16)26
    -23(30)15-14-22-27-19-7-3
    -2-6-18(19)25(32)29-22/h2
    -13H,14-15H2,1H3,(H,26,30
    )(H,28,31)(H,27,29,32);
    WWKKOAKRYQQEBT-UHFFFAOYSA-N    		 COc1ccccc1NC(=O)c2ccc(NC(=O)CCC3=Nc4cccc
    c4C(=O)N3)cc2; COc1ccccc1NC(=O)c2ccc(cc2
    )NC(=O)CCC3=Nc4ccccc4C(=O)N3; O=C(Nc1ccc
    cc1OC)c2ccc(cc2)NC(=O)CCC4=Nc3c(cccc3)C(
    =O)N4    		 N-(2-methoxyphenyl)-4-{[3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanoyl]amino}benzamide
    1647
    1DZ
    CHEMBL3088227
    ZINC000005022756    		 3 C17 H14 N2 O2 InChI=1S/C17H14N2O2/c1-12
    -6-5-9-14(10-12)19-16(11-
    15(18-19)17(20)21)13-7-3-
    2-4-8-13/h2-11H,1H3,(H,20
    ,21);
    XDKDJRWOHMIRGN-UHFFFAOYSA-N    		 Cc1cccc(c1)n2nc(cc2c3ccccc3)C(O)=O; O=C(
    O)c2nn(c1cccc(c1)C)c(c2)c3ccccc3; Cc1ccc
    c(c1)n2c(cc(n2)C(=O)O)c3ccccc3    		 1-(3-methylphenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid
    1648
    1E0
    ZINC000098207955    		 1 C18 H19 N5 O3 InChI=1S/C18H19N5O3/c1-2-
    8-26-12-7-6-11-4-3-5-15(1
    3(11)9-12)23-10-14(21-18(
    20)25)16(22-23)17(19)24/h
    3-7,9-10H,2,8H2,1H3,(H2,1
    9,24)(H3,20,21,25);
    HDLCJAZFKRTKGX-UHFFFAOYSA-N    		 CCCOc1ccc2cccc(n3cc(NC(N)=O)c(n3)C(N)=O)
    c2c1; O=C(N)Nc1cn(nc1C(=O)N)c2cccc3c2cc(
    OCCC)cc3; CCCOc1ccc2cccc(c2c1)n3cc(c(n3)
    C(=O)N)NC(=O)N    		 4-(carbamoylamino)-1-(7-propoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide
    1649
    1E1    		 0 C7 H14 N2 O2 InChI=1S/C7H14N2O2/c8-5(3
    -4-1-2-4)6(10)7(9)11/h4-6
    ,10H,1-3,8H2,(H2,9,11)/t5
    -,6+/m0/s1;
    NONOXCXVTONWED-NTSWFWBYSA-N    		 N[C@@H](CC1CC1)[C@@H](O)C(N)=O; C1CC1CC(
    C(C(=O)N)O)N; N[CH](CC1CC1)[CH](O)C(N)=O
    ; C1CC1C[C@@H]([C@H](C(=O)N)O)N; O=C(N)C
    (O)C(N)CC1CC1    		 (2R,3S)-3-amino-4-cyclopropyl-2-hydroxybutanamide
    1650
    1E2
    ZINC000098207956    		 2 C11 H20 O11 S InChI=1S/C11H20O11S/c1-5(
    12)20-2-6(13)3-21-11-10(1
    6)9(15)8(14)7(22-11)4-23(
    17,18)19/h6-11,13-16H,2-4
    H2,1H3,(H,17,18,19)/t6-,7
    -,8-,9+,10-,11-/m1/s1;
    GWOURQAWIHLHOD-MPVQUNCYSA-N    		 CC(=O)OCC(COC1C(C(C(C(O1)CS(=O)(=O)O)O)O
    )O)O; CC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]
    ([C@@H]([C@H](O1)CS(=O)(=O)O)O)O)O)O; CC
    (=O)OC[CH](O)CO[CH]1O[CH](C[S](O)(=O)=O)
    [CH](O)[CH](O)[CH]1O; CC(=O)OC[C@@H](O)C
    O[C@@H]1O[C@H](C[S](O)(=O)=O)[C@@H](O)[C
    @H](O)[C@H]1O; O=S(=O)(O)CC1OC(OCC(O)COC
    (=O)C)C(O)C(O)C1O    		 (2S)-3-(acetyloxy)-2-hydroxypropyl 6-deoxy-6-sulfo-beta-D-glucopyranoside
    1651
    1E3
    ZINC000098207957    		 0 C9 H20 N2 O2 InChI=1S/C9H20N2O2/c10-7-
    5-3-1-2-4-6-8(11)9(12)13/
    h8H,1-7,10-11H2,(H,12,13)
    /t8-/m0/s1;
    KEBGMMXWUKWKGB-QMMMGPOBSA-N    		 NCCCCCCC[CH](N)C(O)=O; O=C(O)C(N)CCCCCCC
    N; C(CCC[C@@H](C(=O)O)N)CCCN; NCCCCCCC[C
    @H](N)C(O)=O; C(CCCC(C(=O)O)N)CCCN    		 (2S)-2,9-diaminononanoic acid
    1652
    1E4
    CHEMBL2316886
    ZINC000095594374    		 8 C33 H31 Cl F N3 O12 S InChI=1S/C33H31ClFN3O12S/
    c1-48-27-10-26(21(34)9-23
    (27)38-28(41)15-51-29-5-3
    -17(12-37-29)33(46)47)50-
    14-25(40)31(43)30(42)24(3
    9)13-49-20-7-18(6-19(35)8
    -20)22-4-2-16(11-36-22)32
    (44)45/h2-12,24-25,30-31,
    39-40,42-43H,13-15H2,1H3,
    (H,38,41)(H,44,45)(H,46,4
    7)/t24-,25-,30-,31-/m1/s1;
    HTDBANWISVPXTR-KWINWIPXSA-N    		 COc1cc(c(cc1NC(=O)CSc2ccc(cn2)C(=O)O)Cl)
    OC[C@H]([C@H]([C@@H]([C@@H](COc3cc(cc(c3
    )F)c4ccc(cn4)C(=O)O)O)O)O)O; COc1cc(OC[C
    H](O)[CH](O)[CH](O)[CH](O)COc2cc(F)cc(c2
    )c3ccc(cn3)C(O)=O)c(Cl)cc1NC(=O)CSc4ccc(
    cn4)C(O)=O; COc1cc(OC[C@@H](O)[C@@H](O)[
    C@H](O)[C@H](O)COc2cc(F)cc(c2)c3ccc(cn3)
    C(O)=O)c(Cl)cc1NC(=O)CSc4ccc(cn4)C(O)=O;
    O=C(O)c1ccc(nc1)c4cc(OCC(O)C(O)C(O)C(O)
    COc2c(Cl)cc(c(OC)c2)NC(=O)CSc3ncc(cc3)C(
    =O)O)cc(F)c4; COc1cc(c(cc1NC(=O)CSc2ccc(
    cn2)C(=O)O)Cl)OCC(C(C(C(COc3cc(cc(c3)F)c
    4ccc(cn4)C(=O)O)O)O)O)O    		 1-O-[3-(5-carboxypyridin-2-yl)-5-fluorophenyl]-6-O-[4-({[(5-carboxypyridin-2-yl)sulfanyl]acetyl}amino)-2-chloro-5-methoxyphenyl]-D-mannitol
    1653
    1E5
    CHEMBL2316893
    ZINC000095595066    		 8 C14 H10 F N O5 InChI=1S/C14H10FNO5/c15-1
    0-3-9(4-11(5-10)21-7-13(1
    7)18)12-2-1-8(6-16-12)14(
    19)20/h1-6H,7H2,(H,17,18)
    (H,19,20);
    JGGHMGTXTAKFQV-UHFFFAOYSA-N    		 OC(=O)COc1cc(F)cc(c1)c2ccc(cn2)C(O)=O; c
    1cc(ncc1C(=O)O)c2cc(cc(c2)F)OCC(=O)O; O=
    C(O)COc2cc(c1ncc(cc1)C(=O)O)cc(F)c2    		 6-[3-(carboxymethoxy)-5-fluorophenyl]pyridine-3-carboxylic acid
    1654
    1E6
    ZINC000095597032    		 8 C18 H19 Cl N2 O7 S InChI=1S/C18H19ClN2O7S/c1
    -27-15-5-14(28-8-11(23)7-
    22)12(19)4-13(15)21-16(24
    )9-29-17-3-2-10(6-20-17)1
    8(25)26/h2-6,11,22-23H,7-
    9H2,1H3,(H,21,24)(H,25,26
    )/t11-/m0/s1;
    JUOFKXYNMCCWAA-NSHDSACASA-N    		 COc1cc(c(cc1NC(=O)CSc2ccc(cn2)C(=O)O)Cl)
    OCC(CO)O; COc1cc(OC[C@@H](O)CO)c(Cl)cc1N
    C(=O)CSc2ccc(cn2)C(O)=O; Clc1cc(c(OC)cc1
    OCC(O)CO)NC(=O)CSc2ncc(cc2)C(=O)O; COc1c
    c(OC[CH](O)CO)c(Cl)cc1NC(=O)CSc2ccc(cn2)
    C(O)=O; COc1cc(c(cc1NC(=O)CSc2ccc(cn2)C(
    =O)O)Cl)OC[C@H](CO)O    		 6-({2-[(5-chloro-4-{[(2S)-2,3-dihydroxypropyl]oxy}-2-methoxyphenyl)amino]-2-oxoethyl}sulfanyl)pyridine-3-carboxylic acid
    1655
    1E7
    CHEMBL2316891
    ZINC000006811569    		 8 C15 H13 Cl N2 O4 S InChI=1S/C15H13ClN2O4S/c1
    -22-12-4-3-10(16)6-11(12)
    18-13(19)8-23-14-5-2-9(7-
    17-14)15(20)21/h2-7H,8H2,
    1H3,(H,18,19)(H,20,21);
    XMYZLTXLDRMRAM-UHFFFAOYSA-N    		 Clc1cc(c(OC)cc1)NC(=O)CSc2ncc(cc2)C(=O)O
    ; COc1ccc(cc1NC(=O)CSc2ccc(cn2)C(=O)O)Cl
    ; COc1ccc(Cl)cc1NC(=O)CSc2ccc(cn2)C(O)=O    		 6-({2-[(5-chloro-2-methoxyphenyl)amino]-2-oxoethyl}sulfanyl)pyridine-3-carboxylic acid
    1656
    1E8
    CHEMBL1873475
    DB09053
    ZINC000035328014    		 13 C25 H24 N6 O2 InChI=1S/C25H24N6O2/c1-2-
    21(32)30-14-6-7-18(15-30)
    31-25-22(24(26)27-16-28-2
    5)23(29-31)17-10-12-20(13
    -11-17)33-19-8-4-3-5-9-19
    /h2-5,8-13,16,18H,1,6-7,1
    4-15H2,(H2,26,27,28)/t18-
    /m1/s1;
    XYFPWWZEPKGCCK-GOSISDBHSA-N    		 Nc1ncnc2n(nc(c3ccc(Oc4ccccc4)cc3)c12)[CH
    ]5CCCN(C5)C(=O)C=C; C=CC(=O)N1CCCC(C1)n2
    c3c(c(n2)c4ccc(cc4)Oc5ccccc5)c(ncn3)N; n
    1c(c2c(nc1)n(nc2c3ccc(cc3)Oc4ccccc4)C5CC
    CN(C5)C(=O)\C=C)N; C=CC(=O)N1CCC[C@H](C1
    )n2c3c(c(n2)c4ccc(cc4)Oc5ccccc5)c(ncn3)N
    ; Nc1ncnc2n(nc(c3ccc(Oc4ccccc4)cc3)c12)[
    C@@H]5CCCN(C5)C(=O)C=C    		 1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one;
    Imbruvica;
    PCI-32765
    1657
    1E9
    CHEMBL2322027
    ZINC000150339772    		 1 C42 H44 Cl N7 O6 S3 InChI=1S/C42H44ClN7O6S3/c
    1-47(2)21-20-33(29-57-35-
    9-4-3-5-10-35)44-39-19-17
    -36(27-40(39)50(51)52)58(
    53,54)45-42-38-18-16-34(2
    6-41(38)59(55,56)46-42)49
    -24-22-48(23-25-49)28-31-
    8-6-7-11-37(31)30-12-14-3
    2(43)15-13-30/h3-19,26-27
    ,33,44H,20-25,28-29H2,1-2
    H3,(H,45,46)/t33-/m1/s1;
    IXACTXFUQMBZJI-MGBGTMOVSA-N    		 CN(C)CC[CH](CSc1ccccc1)Nc2ccc(cc2[N+]([O
    -])=O)[S](=O)(=O)NC3=N[S](=O)(=O)c4cc(cc
    c34)N5CCN(CC5)Cc6ccccc6c7ccc(Cl)cc7; CN(
    C)CCC(CSc1ccccc1)Nc2ccc(cc2[N+](=O)[O-])
    S(=O)(=O)NC3=NS(=O)(=O)c4c3ccc(c4)N5CCN(
    CC5)Cc6ccccc6c7ccc(cc7)Cl; Clc1ccc(cc1)c
    2ccccc2CN7CCN(c3ccc4c(c3)S(=O)(=O)N=C4NS
    (=O)(=O)c6cc([N+]([O-])=O)c(NC(CCN(C)C)C
    Sc5ccccc5)cc6)CC7; CN(C)CC[C@H](CSc1cccc
    c1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC3
    =N[S](=O)(=O)c4cc(ccc34)N5CCN(CC5)Cc6ccc
    cc6c7ccc(Cl)cc7; CN(C)CC[C@H](CSc1ccccc1
    )Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)NC3=NS(
    =O)(=O)c4c3ccc(c4)N5CCN(CC5)Cc6ccccc6c7c
    cc(cc7)Cl    		 N-(6-{4-[(4'-chlorobiphenyl-2-yl)methyl]piperazin-1-yl}-1,1-dioxido-1,2-benzothiazol-3-yl)-4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrobenzenesulfonamide
    1658
    1EA
    CHEMBL2385512
    ZINC000095921073    		 1 C26 H22 F N O3 InChI=1S/C26H22FNO3/c1-15
    (2)19-13-20(16(3)11-25(19
    )31-18-7-5-4-6-8-18)24-14
    -22(26(29)30)21-12-17(27)
    9-10-23(21)28-24/h4-15H,1
    -3H3,(H,29,30);
    KOLKCHJGWGJCTG-UHFFFAOYSA-N    		 O=C(O)c1c4cc(F)ccc4nc(c1)c3cc(c(Oc2ccccc
    2)cc3C)C(C)C; Cc1cc(c(cc1c2cc(c3cc(ccc3n
    2)F)C(=O)O)C(C)C)Oc4ccccc4; CC(C)c1cc(c(
    C)cc1Oc2ccccc2)c3cc(C(O)=O)c4cc(F)ccc4n3    		 6-fluoro-2-[2-methyl-4-phenoxy-5-(propan-2-yl)phenyl]quinoline-4-carboxylic acid
    1659
    1EB
    CHEMBL3127517
    ZINC000004550032    		 2 C10 H10 N2 O3 InChI=1S/C10H10N2O3/c13-1
    0(7-1-2-7)11-8-3-5-9(6-4-
    8)12(14)15/h3-7H,1-2H2,(H
    ,11,13);
    PXCMXAOVWGQBSS-UHFFFAOYSA-N    		 [O-][N+](=O)c1ccc(NC(=O)C2CC2)cc1; c1cc(
    ccc1NC(=O)C2CC2)[N+](=O)[O-]; O=C(Nc1ccc
    ([N+]([O-])=O)cc1)C2CC2    		 N-(4-nitrophenyl)cyclopropanecarboxamide
    1660
    1EC
    ZINC000206367461    		 5 C9 H21 B N O6 InChI=1S/C9H21BNO6/c11-9(
    8(13)14,5-3-7-12)4-1-2-6-
    10(15,16)17/h12,15-17H,1-
    7,11H2,(H,13,14)/q-1/t9-/
    m1/s1;
    NLSMSWJRKXBPCL-SECBINFHSA-N    		 N[C@@](CCCO)(CCCC[B-](O)(O)O)C(O)=O; [B-
    ](CCCCC(CCCO)(C(=O)O)N)(O)(O)O; [B-](CCC
    C[C@@](CCCO)(C(=O)O)N)(O)(O)O; N[C](CCCO
    )(CCCC[B-](O)(O)O)C(O)=O; O=C(O)C(N)(CCC
    C[B-](O)(O)O)CCCO    		 [(5R)-5-amino-5-carboxy-8-hydroxyoctyl](trihydroxy)borate(1-)
    1661
    1ED
    CHEMBL191426
    ZINC000013376427    		 1 C18 H18 N2 O3 InChI=1S/C18H18N2O3/c21-1
    4-8-6-13(7-9-14)11-16-18(
    23)19-15(17(22)20-16)10-1
    2-4-2-1-3-5-12/h1-9,15-16
    ,21H,10-11H2,(H,19,23)(H,
    20,22)/t15-,16-/m0/s1;
    GRWVBLRIPRGGPD-HOTGVXAUSA-N    		 c1ccc(cc1)CC2C(=O)NC(C(=O)N2)Cc3ccc(cc3)
    O; O=C1NC(C(=O)NC1Cc2ccccc2)Cc3ccc(O)cc3
    ; c1ccc(cc1)C[C@H]2C(=O)N[C@H](C(=O)N2)C
    c3ccc(cc3)O; Oc1ccc(C[CH]2NC(=O)[CH](Cc3
    ccccc3)NC2=O)cc1; Oc1ccc(C[C@@H]2NC(=O)[
    C@H](Cc3ccccc3)NC2=O)cc1    		 (3S,6S)-3-benzyl-6-(4-hydroxybenzyl)piperazine-2,5-dione
    1662
    1EE
    ZINC000206367558    		 3 C13 H28 B N2 O6 InChI=1S/C13H28BN2O6/c15-
    13(12(18)19,5-1-2-7-14(20
    ,21)22)6-10-16-8-3-11(17)
    4-9-16/h11,17,20-22H,1-10
    ,15H2,(H,18,19)/q-1/t13-/
    m1/s1;
    BEHPULZVRPBIEQ-CYBMUJFWSA-N    		 N[C@](CCCC[B-](O)(O)O)(CCN1CC[C@@H](O)CC
    1)C(O)=O; N[C](CCCC[B-](O)(O)O)(CCN1CC[C
    H](O)CC1)C(O)=O; [B-](CCCC[C@@](CCN1CCC(
    CC1)O)(C(=O)O)N)(O)(O)O; O=C(O)C(N)(CCN1
    CCC(O)CC1)CCCC[B-](O)(O)O; [B-](CCCCC(CC
    N1CCC(CC1)O)(C(=O)O)N)(O)(O)O    		 [(5R)-5-amino-5-carboxy-7-(4-hydroxypiperidin-1-yl)heptyl](trihydroxy)borate(1-)
    1663
    1EF
    ZINC000095921124    		 1 C25 H25 N5 O3 InChI=1S/C25H25N5O3/c1-17
    -6-9-20(10-7-17)25(32)26-
    15-22-16-30(29-27-22)23(1
    4-24(31)28-33)13-18-8-11-
    19-4-2-3-5-21(19)12-18/h2
    -12,16,23,33H,13-15H2,1H3
    ,(H,26,32)(H,28,31)/t23-/
    m1/s1;
    QIIHKUBWBJHTFJ-HSZRJFAPSA-N    		 Cc1ccc(cc1)C(=O)NCc2cn(nn2)[C@@H](CC(=O)
    NO)Cc3ccc4ccccc4c3; Cc1ccc(cc1)C(=O)NCc2
    cn(nn2)[CH](CC(=O)NO)Cc3ccc4ccccc4c3; Cc
    1ccc(cc1)C(=O)NCc2cn(nn2)C(Cc3ccc4ccccc4
    c3)CC(=O)NO; Cc1ccc(cc1)C(=O)NCc2cn(nn2)
    [C@H](Cc3ccc4ccccc4c3)CC(=O)NO; O=C(NO)C
    C(n1nnc(c1)CNC(=O)c2ccc(cc2)C)Cc4cc3cccc
    c3cc4    		 N-({1-[(2R)-4-(hydroxyamino)-1-(naphthalen-2-yl)-4-oxobutan-2-yl]-1H-1,2,3-triazol-4-yl}methyl)-4-methylbenzamide
    1664
    1EG
    CHEMBL3596585
    ZINC000095920936    		 2 C15 H21 N7 O10 S InChI=1S/C15H21N7O10S/c16
    -5(1-2-7(23)24)12(27)21-3
    3(29,30)31-3-6-9(25)10(26
    )14(32-6)22-4-18-8-11(22)
    19-15(17)20-13(8)28/h4-6,
    9-10,14,25-26H,1-3,16H2,(
    H,21,27)(H,23,24)(H3,17,1
    9,20,28)/t5-,6+,9+,10+,14
    +/m0/s1;
    OSXZSDHEDNMZPJ-UFIIOMENSA-N    		 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO
    S(=O)(=O)NC(=O)[C@H](CCC(=O)O)N)O)O)NC(=
    NC2=O)N; O=C(O)CCC(N)C(=O)NS(=O)(=O)OCC3
    OC(n1cnc2c1NC(=NC2=O)N)C(O)C3O; c1nc2c(n
    1C3C(C(C(O3)COS(=O)(=O)NC(=O)C(CCC(=O)O)
    N)O)O)NC(=NC2=O)N; N[C@@H](CCC(O)=O)C(=O
    )N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@
    H]1O)n2cnc3C(=O)N=C(N)Nc23; N[CH](CCC(O)
    =O)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)
    [CH]1O)n2cnc3C(=O)N=C(N)Nc23    		 5'-O-(L-alpha-glutamylsulfamoyl)guanosine
    1665
    1EH
    CHEMBL5074567
    ZINC000095920691    		 2 C20 H14 Cl N3 O2 S2 InChI=1S/C20H14ClN3O2S2/c
    21-18-8-11(6-7-23-18)10-2
    4-20(26)16-5-4-15(27-16)1
    2-2-1-3-14-13(12)9-17(28-
    14)19(22)25/h1-9H,10H2,(H
    2,22,25)(H,24,26);
    SKAFXNGFXPGQIG-UHFFFAOYSA-N    		 NC(=O)c1sc2cccc(c3sc(cc3)C(=O)NCc4ccnc(C
    l)c4)c2c1; O=C(c3sc(c2c1c(sc(C(=O)N)c1)c
    cc2)cc3)NCc4ccnc(Cl)c4; c1cc(c2cc(sc2c1)
    C(=O)N)c3ccc(s3)C(=O)NCc4ccnc(c4)Cl    		 4-(5-{[(2-chloropyridin-4-yl)methyl]carbamoyl}thiophen-2-yl)-1-benzothiophene-2-carboxamide
    1666
    1EI
    CHEMBL3596584
    ZINC000095920935    		 2 C15 H20 N6 O10 S InChI=1S/C15H20N6O10S/c16
    -6(1-2-8(22)23)13(26)20-3
    2(28,29)30-3-7-10(24)11(2
    5)15(31-7)21-5-19-9-12(21
    )17-4-18-14(9)27/h4-7,10-
    11,15,24-25H,1-3,16H2,(H,
    20,26)(H,22,23)(H,17,18,2
    7)/t6-,7+,10+,11+,15+/m0/
    s1;
    CVAFSXWGULKSTF-WERHYGNASA-N    		 N[C@@H](CCC(O)=O)C(=O)N[S](=O)(=O)OC[C@H
    ]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC=
    Nc23; N[CH](CCC(O)=O)C(=O)N[S](=O)(=O)OC
    [CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O)NC=N
    c23; c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](
    O3)COS(=O)(=O)NC(=O)[C@H](CCC(=O)O)N)O)O
    )N=CNC2=O; O=C(O)CCC(N)C(=O)NS(=O)(=O)OC
    C3OC(n2cnc1c2N=CNC1=O)C(O)C3O; c1nc2c(n1
    C3C(C(C(O3)COS(=O)(=O)NC(=O)C(CCC(=O)O)N
    )O)O)N=CNC2=O    		 5'-O-(L-alpha-glutamylsulfamoyl)inosine
    1667
    1EJ
    CHEMBL2407464
    ZINC000006829155    		 3 C17 H9 Cl F N3 O2 S2 InChI=1S/C17H9ClFN3O2S2/c
    18-13-11-6-5-10(7-12(11)2
    6-14(13)16(23)24)22-15(20
    -21-17(22)25)8-1-3-9(19)4
    -2-8/h1-7H,(H,21,25)(H,23
    ,24);
    PNSKQUARDFXFAX-UHFFFAOYSA-N    		 OC(=O)c1sc2cc(ccc2c1Cl)n3c(S)nnc3c4ccc(F
    )cc4; Fc1ccc(cc1)c4nnc(S)n4c3ccc2c(sc(c2
    Cl)C(=O)O)c3; c1cc(ccc1c2nnc(n2c3ccc4c(c
    3)sc(c4Cl)C(=O)O)S)F    		 3-chloro-6-[3-(4-fluorophenyl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]-1-benzothiophene-2-carboxylic acid
    1668
    1EK
    CHEMBL2407474
    ZINC000001470047    		 2 C18 H12 Cl N3 O2 S2 InChI=1S/C18H12ClN3O2S2/c
    19-15-12-8-4-5-9-13(12)26
    -16(15)17-20-21-18(25-10-
    14(23)24)22(17)11-6-2-1-3
    -7-11/h1-9H,10H2,(H,23,24
    );
    GNEUDTMFXMASKC-UHFFFAOYSA-N    		 c1ccc(cc1)n2c(nnc2SCC(=O)O)c3c(c4ccccc4s
    3)Cl; O=C(O)CSc4nnc(c2sc1ccccc1c2Cl)n4c3
    ccccc3; OC(=O)CSc1nnc(n1c2ccccc2)c3sc4cc
    ccc4c3Cl    		 {[5-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
    1669
    1EL
    ZINC000058631642    		 1 C17 H14 N2 O2 InChI=1S/C17H14N2O2/c1-8-
    11-5-6-18-17(21)15(11)9(2
    )14-12-7-10(20)3-4-13(12)
    19-16(8)14/h3-4,6-7,19-20
    H,5H2,1-2H3;
    BYVREUYOPILHPU-UHFFFAOYSA-N    		 O=C1N=CCc2c1c(c4c(c2C)nc3ccc(O)cc34)C; C
    c1c2CC=NC(=O)c2c(C)c3c1[nH]c4ccc(O)cc34;
    Cc1c2c(c(c3c1[nH]c4c3cc(cc4)O)C)C(=O)N=
    CC2    		 9-hydroxy-5,11-dimethyl-4,6-dihydro-1H-pyrido[4,3-b]carbazol-1-one
    1670
    1EM
    ZINC000016052175    		 0 C26 H50 O5 InChI=1S/C26H50O5/c1-3-5-
    7-9-11-12-13-14-15-17-19-
    21-26(29)31-24(22-27)23-3
    0-25(28)20-18-16-10-8-6-4
    -2/h24,27H,3-23H2,1-2H3/t
    24-/m0/s1;
    IHUWMVGHYXVIRN-DEOSSOPVSA-N    		 CCCCCCCCCCCCCC(=O)O[CH](CO)COC(=O)CCCCCC
    CC; CCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCC
    CCC; O=C(OC(COC(=O)CCCCCCCC)CO)CCCCCCCCC
    CCCC; CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=
    O)CCCCCCCC    		 (1S)-2-HYDROXY-1-[(NONANOYLOXY)METHYL]ETHYL MYRISTATE
    1671
    1EN
    CHEMBL3318965
    ZINC000098207959    		 4 C21 H15 Cl F N3 O InChI=1S/C21H15ClFN3O/c22
    -15-9-7-14(8-10-15)21(11-
    12-21)20-25-24-19-18(6-3-
    13-26(19)20)27-17-5-2-1-4
    -16(17)23/h1-10,13H,11-12
    H2;
    OUNKWLWWQCCPIP-UHFFFAOYSA-N    		 Fc1ccccc1Oc2cccn3c2nnc3C4(CC4)c5ccc(Cl)c
    c5; c1ccc(c(c1)Oc2cccn3c2nnc3C4(CC4)c5cc
    c(cc5)Cl)F; Clc1ccc(cc1)C5(c4nnc3c(Oc2cc
    ccc2F)cccn34)CC5    		 3-[1-(4-chlorophenyl)cyclopropyl]-8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyridine
    1672
    1EO    		 4 C19 H18 F N3 O2 InChI=1S/C19H18FN3O2/c20-
    13-4-1-2-5-14(13)25-15-6-
    3-11-23-16(15)21-22-17(23
    )18-7-9-19(24,12-18)10-8-
    18/h1-6,11,24H,7-10,12H2/
    t18-,19+;
    WEOITARZWXYXSX-KDURUIRLSA-N    		 Fc5ccccc5Oc4cccn1c4nnc1C23CCC(O)(CC2)C3;
    c1ccc(c(c1)Oc2cccn3c2nnc3C45CCC(C4)(CC5
    )O)F; OC12CCC(CC1)(C2)c3nnc4n3cccc4Oc5cc
    ccc5F    		 (1s,4s)-4-[8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyridin-3-yl]bicyclo[2.2.1]heptan-1-ol
    1673
    1EP    		 2 C17 H24 N2 O2 InChI=1S/C17H24N2O2/c1-11
    (2)14-15(20)19(16(21)18-1
    4)10-12-6-8-13(9-7-12)17(
    3,4)5/h6-9,11,14H,10H2,1-
    5H3,(H,18,21)/t14-/m0/s1;
    CTDZHQXPMZUNNH-AWEZNQCLSA-N    		 O=C1N(C(=O)NC1C(C)C)Cc2ccc(cc2)C(C)(C)C;
    CC(C)[C@H]1C(=O)N(C(=O)N1)Cc2ccc(cc2)C(
    C)(C)C; CC(C)C1C(=O)N(C(=O)N1)Cc2ccc(cc2
    )C(C)(C)C; CC(C)[CH]1NC(=O)N(Cc2ccc(cc2)
    C(C)(C)C)C1=O; CC(C)[C@@H]1NC(=O)N(Cc2cc
    c(cc2)C(C)(C)C)C1=O    		 (5S)-3-(4-tert-butylbenzyl)-5-(propan-2-yl)imidazolidine-2,4-dione
    1674
    1EQ
    CHEMBL3318978
    ZINC000098207961    		 4 C18 H16 Cl N3 InChI=1S/C18H16ClN3/c19-1
    4-7-5-13(6-8-14)18(9-10-1
    8)17-21-20-16-15(12-3-4-1
    2)2-1-11-22(16)17/h1-2,5-
    8,11-12H,3-4,9-10H2;
    DSIKPABWAOKGSR-UHFFFAOYSA-N    		 Clc1ccc(cc1)C5(c3nnc2c(cccn23)C4CC4)CC5;
    c1cc(c2nnc(n2c1)C3(CC3)c4ccc(cc4)Cl)C5C
    C5; Clc1ccc(cc1)C2(CC2)c3nnc4n3cccc4C5CC
    5    		 3-[1-(4-chlorophenyl)cyclopropyl]-8-cyclopropyl[1,2,4]triazolo[4,3-a]pyridine
    1675
    1ER
    CHEMBL2324312
    ZINC000095583003    		 2 C15 H17 N O InChI=1S/C15H17NO/c1-15(2
    ,3)12-7-4-6-11(10-12)13-8
    -5-9-16-14(13)17/h4-10H,1
    -3H3,(H,16,17);
    OCDNGTPNEHVSMA-UHFFFAOYSA-N    		 O=C2C(c1cc(ccc1)C(C)(C)C)=CC=CN2; CC(C)(
    C)c1cccc(c1)C2=CC=CNC2=O    		 3-(3-tert-butylphenyl)pyridin-2(1H)-one
    1676
    1ES
    CHEMBL3330641
    ZINC000000332736    		 1 C11 H14 N2 InChI=1S/C11H14N2/c1-13-8
    -9(6-7-12)10-4-2-3-5-11(1
    0)13/h2-5,8H,6-7,12H2,1H3;
    CAAGZPJPCKMFBD-UHFFFAOYSA-N    		 c1cccc2c1c(cn2C)CCN; Cn1cc(CCN)c2ccccc12
    ; Cn1cc(c2c1cccc2)CCN    		 2-(1-methyl-1H-indol-3-yl)ethanamine
    1677
    1ET
    CHEMBL2326360
    ZINC000095582299    		 3 C23 H29 N5 InChI=1S/C23H29N5/c1-15-7
    -20(27-22(25)9-15)5-3-17-
    11-18(13-19(12-17)14-24)4
    -6-21-8-16(2)10-23(26)28-
    21/h7-13H,3-6,14,24H2,1-2
    H3,(H2,25,27)(H2,26,28);
    JCCJTHWRJDOXTL-UHFFFAOYSA-N    		 Cc1cc(nc(c1)N)CCc2cc(cc(c2)CN)CCc3cc(cc(
    n3)N)C; Cc1cc(N)nc(CCc2cc(CN)cc(CCc3cc(C
    )cc(N)n3)c2)c1; n1c(N)cc(cc1CCc2cc(cc(c2
    )CN)CCc3nc(N)cc(c3)C)C    		 6,6'-{[5-(aminomethyl)benzene-1,3-diyl]diethane-2,1-diyl}bis(4-methylpyridin-2-amine)
    1678
    1EU
    ZINC000058631644    		 2 C17 H17 N5 O2 InChI=1S/C17H17N5O2/c1-3-
    19-17(24)22-16-20-14-8-12
    (11-5-4-6-18-9-11)7-13(10
    (2)23)15(14)21-16/h4-9H,3
    H2,1-2H3,(H3,19,20,21,22,
    24);
    KDHATIBQZJAMKQ-UHFFFAOYSA-N    		 CCNC(=O)Nc1[nH]c2cc(cc(c2n1)C(=O)C)c3ccc
    nc3; CCNC(=O)Nc1[nH]c2cc(cc(C(C)=O)c2n1)
    c3cccnc3; O=C(c2cc(cc1c2nc(n1)NC(=O)NCC)
    c3cccnc3)C    		 1-(4-acetyl-6-pyridin-3-yl-1H-benzimidazol-2-yl)-3-ethylurea
    1679
    1EV
    CHEMBL2326361
    ZINC000095584273    		 5 C23 H25 N5 InChI=1S/C23H25N5/c1-15-7
    -20(27-22(25)9-15)5-3-17-
    11-18(13-19(12-17)14-24)4
    -6-21-8-16(2)10-23(26)28-
    21/h7-13H,3-6H2,1-2H3,(H2
    ,25,27)(H2,26,28);
    IXUSJKAERUMZME-UHFFFAOYSA-N    		 Cc1cc(nc(c1)N)CCc2cc(cc(c2)C#N)CCc3cc(cc
    (n3)N)C; N#Cc1cc(cc(c1)CCc2nc(N)cc(c2)C)
    CCc3nc(N)cc(c3)C; Cc1cc(N)nc(CCc2cc(CCc3
    cc(C)cc(N)n3)cc(c2)C#N)c1    		 3,5-bis[2-(6-amino-4-methylpyridin-2-yl)ethyl]benzonitrile
    1680
    1EW
    CHEMBL2326359
    ZINC000095582202    		 3 C25 H33 N5 InChI=1S/C25H33N5/c1-17-1
    2-22(29-24(27)14-17)9-6-1
    9-5-7-20(4-3-11-26)21(16-
    19)8-10-23-13-18(2)15-25(
    28)30-23/h5,7,12-16H,3-4,
    6,8-11,26H2,1-2H3,(H2,27,
    29)(H2,28,30);
    KSYDDSWEHNSQGZ-UHFFFAOYSA-N    		 Cc1cc(N)nc(CCc2ccc(CCCN)c(CCc3cc(C)cc(N)
    n3)c2)c1; n1c(N)cc(cc1CCc2cc(c(cc2)CCCN)
    CCc3nc(N)cc(c3)C)C; Cc1cc(nc(c1)N)CCc2cc
    c(c(c2)CCc3cc(cc(n3)N)C)CCCN    		 6,6'-{[4-(3-aminopropyl)benzene-1,3-diyl]diethane-2,1-diyl}bis(4-methylpyridin-2-amine)
    1681
    1EX
    ZINC000033841414    		 1 C16 H30 O InChI=1S/C16H30O/c1-2-3-4
    -5-6-7-8-9-10-11-12-13-14
    -15-16-17/h3-6,17H,2,7-16
    H2,1H3/b4-3-,6-5-;
    GKFQVSXEEVMHMA-OUPQRBNQSA-N    		 CC/C=C\C=C/CCCCCCCCCCO; CCC=CC=CCCCCCCCC
    CCO; CC\C=C/C=C\CCCCCCCCCCO; OCCCCCCCCCC
    /C=C\C=C/CC    		 (11Z,13Z)-hexadeca-11,13-dien-1-ol
    1682
    1EY
    ZINC000033953352    		 1 C16 H28 O InChI=1S/C16H28O/c1-2-3-4
    -5-6-7-8-9-10-11-12-13-14
    -15-16-17/h3-6,16H,2,7-15
    H2,1H3/b4-3-,6-5-;
    ZTJGMVSDMQAJPE-OUPQRBNQSA-N    		 CC/C=C\C=C/CCCCCCCCCC=O; CCC=CC=CCCCCCCC
    CCC=O; CC\C=C/C=C\CCCCCCCCCC=O; O=CCCCCC
    CCCC/C=C\C=C/CC    		 (11Z,13Z)-hexadeca-11,13-dienal
    1683
    1EZ    		 1 C18 H24 N2 O3 S InChI=1S/C18H24N2O3S/c19-
    24(22,23)16-3-1-15(2-4-16
    )20-17(21)11-18-8-12-5-13
    (9-18)7-14(6-12)10-18/h1-
    4,12-14H,5-11H2,(H,20,21)
    (H2,19,22,23)/t12-,13+,14
    -,18-;
    IOBDJZDMMNHNAM-WXZYKRPKSA-N    		 O=S(=O)(N)c1ccc(cc1)NC(=O)CC24CC3CC(CC(C
    2)C3)C4; N[S](=O)(=O)c1ccc(NC(=O)CC23CC4
    CC(CC(C4)C2)C3)cc1; c1cc(ccc1NC(=O)CC23C
    C4CC(C2)CC(C4)C3)S(=O)(=O)N    		 N-(4-sulfamoylphenyl)-2-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]acetamide
    1684
    1F0
    CHEMBL2386346
    DB14793
    ZINC000096270381    		 1 C38 H48 Cl2 N4 O4 S InChI=1S/C38H48Cl2N4O4S/c
    1-8-48-33-26-29(36(2,3)4)
    14-19-32(33)34-41-37(5,27
    -10-15-30(39)16-11-27)38(
    6,28-12-17-31(40)18-13-28
    )44(34)35(45)43-23-21-42(
    22-24-43)20-9-25-49(7,46)
    47/h10-19,26H,8-9,20-25H2
    ,1-7H3/t37-,38+/m0/s1;
    QBGKPEROWUKSBK-QPPIDDCLSA-N    		 O=C(N1CCN(CCCS(=O)(=O)C)CC1)N4C(=NC(c2cc
    c(Cl)cc2)(C4(c3ccc(Cl)cc3)C)C)c5ccc(cc5O
    CC)C(C)(C)C; CCOc1cc(ccc1C2=N[C@@](C)(c3
    ccc(Cl)cc3)[C@](C)(N2C(=O)N4CCN(CCC[S](C
    )(=O)=O)CC4)c5ccc(Cl)cc5)C(C)(C)C; CCOc1
    cc(ccc1C2=N[C@@]([C@@](N2C(=O)N3CCN(CC3)
    CCCS(=O)(=O)C)(C)c4ccc(cc4)Cl)(C)c5ccc(c
    c5)Cl)C(C)(C)C; CCOc1cc(ccc1C2=NC(C(N2C(
    =O)N3CCN(CC3)CCCS(=O)(=O)C)(C)c4ccc(cc4)
    Cl)(C)c5ccc(cc5)Cl)C(C)(C)C; CCOc1cc(ccc
    1C2=N[C](C)(c3ccc(Cl)cc3)[C](C)(N2C(=O)N
    4CCN(CCC[S](C)(=O)=O)CC4)c5ccc(Cl)cc5)C(
    C)(C)C    		 [(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazol-1-yl]{4-[3-(methylsulfonyl)propyl]piperazin-1-yl}methanone;
    RO5045337;
    RG7112
    1685
    1F1
    CHEMBL1229732
    ZINC000000058267    		 13 C9 H7 N O2 InChI=1S/C9H7NO2/c11-9(12
    )7-2-1-6-3-4-10-8(6)5-7/h
    1-5,10H,(H,11,12);
    GHTDODSYDCPOCW-UHFFFAOYSA-N    		 OC(=O)c1ccc2cc[nH]c2c1; O=C(O)c1ccc2c(c1
    )ncc2; c1cc(cc2c1cc[nH]2)C(=O)O    		 1H-indole-6-carboxylic acid
    1686
    1F2
    CHEMBL2338711
    ZINC000095591973    		 0 C41 H64 N4 O11 InChI=1S/C41H64N4O11/c1-1
    2-30-41(8)34(43-38(49)56-
    41)24(4)31(46)22(2)20-40(
    7,51-11)35(55-37-32(47)29
    (44(9)10)19-23(3)52-37)25
    (5)33(26(6)36(48)53-30)54
    -39(50)45-18-14-16-28(45)
    27-15-13-17-42-21-27/h13,
    15,17,21-26,28-30,32-35,3
    7,47H,12,14,16,18-20H2,1-
    11H3,(H,43,49)/t22-,23-,2
    4+,25+,26-,28-,29+,30-,32
    -,33+,34-,35-,37+,40-,41-
    /m1/s1;
    QMAYKVIDQIRQBR-XPYOOJRRSA-N    		 O=C4OC5(C(OC(=O)C(C(OC(=O)N2C(c1cccnc1)C
    CC2)C(C(OC3OC(C)CC(N(C)C)C3O)C(OC)(C)CC(
    C(=O)C(C)C5N4)C)C)C)CC)C; CC[CH]1OC(=O)[
    CH](C)[CH](OC(=O)N2CCC[CH]2c3cccnc3)[CH]
    (C)[CH](O[CH]4O[CH](C)C[CH]([CH]4O)N(C)C
    )[C](C)(C[CH](C)C(=O)[CH](C)[CH]5NC(=O)O
    [C]15C)OC; CC[C@@H]1[C@@]2([C@@H]([C@H](
    C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([
    C@H](C(=O)O1)C)OC(=O)N3CCC[C@@H]3c4cccnc
    4)C)O[C@H]5[C@@H]([C@H](C[C@H](O5)C)N(C)
    C)O)(C)OC)C)C)NC(=O)O2)C; CC[C@H]1OC(=O)
    [C@H](C)[C@@H](OC(=O)N2CCC[C@@H]2c3cccnc
    3)[C@H](C)[C@@H](O[C@@H]4O[C@H](C)C[C@@H
    ]([C@H]4O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)
    [C@H](C)[C@H]5NC(=O)O[C@]15C)OC; CCC1C2(
    C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC(=O)N3
    CCCC3c4cccnc4)C)OC5C(C(CC(O5)C)N(C)C)O)(
    C)OC)C)C)NC(=O)O2)C    		 (3aS,4R,7R,8S,9S,10R,11R,13R,15R,15aR)-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,14-trioxo-10-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-8-yl (2R)-2-(pyridin-3-yl)pyrrolidine-1-carboxylate
    1687
    1F3
    ZINC000263621345    		 0 C44 H66 N4 O12 InChI=1S/C44H66N4O12/c1-1
    3-33-44(9)37(46-41(53)60-
    44)25(4)34(50)23(2)22-43(
    8,55-12)38(59-40-35(51)32
    (47(10)11)21-24(3)56-40)2
    6(5)36(27(6)39(52)57-33)5
    8-42(54)48-20-14-15-31(48
    )29-16-18-30(19-17-29)45-
    28(7)49/h14,16-20,23-27,3
    1-33,35-38,40,51H,13,15,2
    1-22H2,1-12H3,(H,45,49)(H
    ,46,53)/t23-,24-,25+,26+,
    27-,31-,32+,33-,35-,36+,3
    7-,38-,40+,43-,44-/m1/s1;
    ZKTKUJCCBJLCJA-RDDSPYQVSA-N    		 CC[CH]1OC(=O)[CH](C)[CH](OC(=O)N2C=CC[CH
    ]2c3ccc(NC(C)=O)cc3)[CH](C)[CH](O[CH]4O[
    CH](C)C[CH]([CH]4O)N(C)C)[C](C)(C[CH](C)
    C(=O)[CH](C)[CH]5NC(=O)O[C]15C)OC; O=C(N
    c1ccc(cc1)C2N(C=CC2)C(=O)OC4C(C(OC3OC(C)
    CC(N(C)C)C3O)C(OC)(C)CC(C(=O)C(C)C5NC(=O
    )OC5(C(OC(=O)C4C)CC)C)C)C)C; CCC1C2(C(C(
    C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC(=O)N3C=CC
    C3c4ccc(cc4)NC(=O)C)C)OC5C(C(CC(O5)C)N(C
    )C)O)(C)OC)C)C)NC(=O)O2)C; CC[C@H]1OC(=O
    )[C@H](C)[C@@H](OC(=O)N2C=CC[C@@H]2c3ccc
    (NC(C)=O)cc3)[C@H](C)[C@@H](O[C@@H]4O[C@
    H](C)C[C@@H]([C@H]4O)N(C)C)[C@@](C)(C[C@
    @H](C)C(=O)[C@H](C)[C@H]5NC(=O)O[C@]15C)
    OC; CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C
    @@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(
    =O)O1)C)OC(=O)N3C=CC[C@@H]3c4ccc(cc4)NC(
    =O)C)C)O[C@H]5[C@@H]([C@H](C[C@H](O5)C)N
    (C)C)O)(C)OC)C)C)NC(=O)O2)C    		 (3aS,4R,7R,8S,9S,10R,11R,13R,15R,15aR)-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,14-trioxo-10-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-8-yl (2R)-2-[4-(acetylamino)phenyl]-2,3-dihydro-1H-pyrrole-1-carboxylate
    1688
    1F4
    ZINC000263621120    		 0 C43 H68 N4 O11 InChI=1S/C43H68N4O11/c1-1
    4-31-43(10)35(45-39(51)58
    -43)25(4)32(48)23(2)19-42
    (9,53-13)36(57-38-33(49)2
    9(46(11)12)18-24(3)54-38)
    26(5)34(27(6)37(50)55-31)
    56-40(52)47-22-41(7,8)20-
    30(47)28-16-15-17-44-21-2
    8/h15-17,21,23-27,29-31,3
    3-36,38,49H,14,18-20,22H2
    ,1-13H3,(H,45,51)/t23-,24
    -,25-,26+,27-,29+,30-,31-
    ,33-,34+,35-,36-,38+,42-,
    43-/m1/s1;
    VHVKUBLHTMYUJJ-KYRVNRAPSA-N    		 O=C4OC5(C(OC(=O)C(C(OC(=O)N2C(c1cccnc1)C
    C(C)(C)C2)C(C(OC3OC(C)CC(N(C)C)C3O)C(OC)
    (C)CC(C(=O)C(C)C5N4)C)C)C)CC)C; CCC1C2(C
    (C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC(=O)N3C
    C(CC3c4cccnc4)(C)C)C)OC5C(C(CC(O5)C)N(C)
    C)O)(C)OC)C)C)NC(=O)O2)C; CC[CH]1OC(=O)[
    CH](C)[CH](OC(=O)N2CC(C)(C)C[CH]2c3cccnc
    3)[CH](C)[CH](O[CH]4O[CH](C)C[CH]([CH]4O
    )N(C)C)[C](C)(C[CH](C)C(=O)[CH](C)[CH]5N
    C(=O)O[C]15C)OC; CC[C@@H]1[C@@]2([C@@H](
    [C@@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([
    C@@H]([C@H](C(=O)O1)C)OC(=O)N3CC(C[C@@H]
    3c4cccnc4)(C)C)C)O[C@H]5[C@@H]([C@H](C[C
    @H](O5)C)N(C)C)O)(C)OC)C)C)NC(=O)O2)C; C
    C[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CC(C
    )(C)C[C@@H]2c3cccnc3)[C@H](C)[C@@H](O[C@
    @H]4O[C@H](C)C[C@@H]([C@H]4O)N(C)C)[C@@]
    (C)(C[C@@H](C)C(=O)[C@@H](C)[C@H]5NC(=O)
    O[C@]15C)OC    		 (3aS,4R,7R,8S,9S,10R,11R,13R,15S,15aR)-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,14-trioxo-10-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-8-yl (2R)-4,4-dimethyl-2-(pyridin-3-yl)pyrrolidine-1-carboxylate
    1689
    1F5
    CHEMBL4206466    		 2 C33 H50 O11 InChI=1S/C33H50O11/c1-16(
    2)18-8-10-30(4)12-20-19(9
    -11-32(20,36)15-38-7)17(3
    )24(34)26(23(18)30)41-28-
    25(35)27-33(22(40-28)13-3
    7-6)43-29(42-27)31(5,44-3
    3)21-14-39-21/h12,16-17,1
    9,21-22,24-29,34-36H,8-11
    ,13-15H2,1-7H3/b20-12+/t1
    7-,19+,21+,22-,24-,25-,26
    -,27-,28-,29+,30-,31+,32+
    ,33-/m1/s1;
    SMQRKTIIIYTOTN-XWJJHAMOSA-N    		 COC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](C)[
    C@@H]\3CC[C@](O)(COC)C\3=C/[C@@]4(C)CCC(
    =C24)C(C)C)[C@H](O)[C@H]5O[C@H]6O[C@@]15
    O[C@@]6(C)[C@@H]7CO7; O4C(C5OC6C(O)C(OC3
    C1=C(C(C)C)CCC1(C=C2C(O)(COC)CCC2C(C)C3O
    )C)OC(C46O5)COC)(C7OC7)C; COC[CH]1O[CH](
    O[CH]2[CH](O)[CH](C)[CH]3CC[C](O)(COC)C3
    =C[C]4(C)CCC(=C24)C(C)C)[CH](O)[CH]5O[CH
    ]6O[C]15O[C]6(C)[CH]7CO7; CC1C2CCC(C2=CC
    3(CCC(=C3C(C1O)OC4C(C5C6(C(O4)COC)OC(O5)
    C(O6)(C)C7CO7)O)C(C)C)C)(COC)O; C[C@@H]1
    [C@@H]\2CC[C@@](/C2=C/[C@]3(CCC(=C3[C@H]
    ([C@@H]1O)O[C@@H]4[C@@H]([C@@H]5[C@]6([C
    @H](O4)COC)O[C@H](O5)[C@](O6)(C)[C@@H]7C
    O7)O)C(C)C)C)(COC)O    		 (1R,3aS,4R,5R,6R,9aR,10E)-6-({(1S,2R,4S,5R,6R,8S,9S)-5-hydroxy-2-(methoxymethyl)-9-methyl-9-[(2S)-oxiran-2-yl]-3,7,10,1 1-tetraoxatricyclo[6.2.1.0~1,6~]undec-4-yl}oxy)-1-(methoxymethyl)-4,9a-dimethyl-7-(propan-2-yl)-1,2,3,3a,4,5,6,8,9,9a-de cahydrodicyclopenta[a,d][8]annulene-1,5-diol;
    Cotylenin A
    1690
    1F6
    ZINC000103521869    		 1 C21 H20 F3 N3 O3 InChI=1S/C21H20F3N3O3/c1-
    26-17-9-8-14(21(22,23)24)
    12-18(17)27(15-6-4-3-5-7-
    15)20(29)16(19(26)28)13-2
    5-10-11-30-2/h3-9,12-13,2
    5H,10-11H2,1-2H3/b16-13-;
    ZVVPSWCRCLQQOH-SSZFMOIBSA-N    		 CN1c2ccc(cc2N(C(=O)/C(=C\NCCOC)/C1=O)c3c
    cccc3)C(F)(F)F; COCCNC=C1C(=O)N(C)c2ccc(
    cc2N(C1=O)c3ccccc3)C(F)(F)F; COCCN\C=C/1
    C(=O)N(C)c2ccc(cc2N(C/1=O)c3ccccc3)C(F)(
    F)F; CN1c2ccc(cc2N(C(=O)C(=CNCCOC)C1=O)c
    3ccccc3)C(F)(F)F; FC(F)(F)c3ccc1c(N(C(=O
    )/C(C(=O)N1C)=C\NCCOC)c2ccccc2)c3    		 (3Z)-3-{[(2-methoxyethyl)amino]methylidene}-1-methyl-5-phenyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4(3H,5H)-dione
    1691
    1F7
    ZINC000098207963    		 17 C25 H49 N2 O9 P S InChI=1S/C25H49N2O9PS/c1-
    4-5-6-7-8-9-10-11-12-13-2
    0(28)18-22(30)38-17-16-26
    -21(29)14-15-27-24(32)23(
    31)25(2,3)19-36-37(33,34)
    35/h20,23,28,31H,4-19H2,1
    -3H3,(H,26,29)(H,27,32)(H
    2,33,34,35)/t20-,23-/m1/s
    1;
    JYSKQPQRUCZFIQ-NFBKMPQASA-N    		 CCCCCCCCCCCC(CC(=O)SCCNC(=O)CCNC(=O)C(C(
    C)(C)COP(=O)(O)O)O)O; CCCCCCCCCCC[CH](O)
    CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[
    P](O)(O)=O; O=C(SCCNC(=O)CCNC(=O)C(O)C(C
    )(C)COP(=O)(O)O)CC(O)CCCCCCCCCCC; CCCCCC
    CCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](
    C(C)(C)COP(=O)(O)O)O)O; CCCCCCCCCCC[C@@H
    ](O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)
    (C)CO[P](O)(O)=O    		 S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] (3R)-3-hydroxytetradecanethioate
    1692
    1F8
    ZINC000064746495    		 8 C12 H13 N O2 S InChI=1S/C12H13NO2S/c1-8-
    11(12(14)13-6-7-16)9-4-2-
    3-5-10(9)15-8/h2-5,16H,6-
    7H2,1H3,(H,13,14);
    MMIVKJYKVVAJCP-UHFFFAOYSA-N    		 O=C(c1c2ccccc2oc1C)NCCS; Cc1c(c2ccccc2o1
    )C(=O)NCCS; Cc1oc2ccccc2c1C(=O)NCCS    		 2-methyl-N-(2-sulfanylethyl)-1-benzofuran-3-carboxamide
    1693
    1FA
    CHEMBL400300
    ZINC000028954799    		 2 C32 H27 F3 N2 O4 S InChI=1S/C32H27F3N2O4S/c3
    3-32(34,35)23-9-6-22(7-10
    -23)8-11-25-20-26(19-24(3
    6-25)3-2-14-37-15-17-40-1
    8-16-37)42-30-13-12-29(41
    -21-31(38)39)27-4-1-5-28(
    27)30/h6-7,9-10,12-13,19-
    20H,1,4-5,14-18,21H2,(H,3
    8,39);
    AKQAEZPFLKFQCZ-UHFFFAOYSA-N    		 c1cc(ccc1C#Cc2cc(cc(n2)C#CCN3CCOCC3)Sc4c
    cc(c5c4CCC5)OCC(=O)O)C(F)(F)F; OC(=O)COc
    1ccc(Sc2cc(nc(c2)C#Cc3ccc(cc3)C(F)(F)F)C
    #CCN4CCOCC4)c5CCCc15; FC(F)(F)c5ccc(C#Cc
    4nc(C#CCN1CCOCC1)cc(Sc2ccc(OCC(=O)O)c3c2
    CCC3)c4)cc5    		 [(7-{[2-(3-MORPHOLIN-4-YLPROP-1-YN-1-YL)-6-{[4-(TRIFLUOROMETHYL)PHENYL]ETHYNYL}PYRIDIN-4-YL]THIO}-2,3-DIHYDRO-1H-INDEN- 4-YL)OXY]ACETIC ACID;
    {7-[2-(3-MORPHOLIN-4-YL-PROP-1-YNYL)-6-(4-TRIFLUOROMETHYL-PHENYLETHYNYL) -PYRIDIN-4-YLSULFANYL]-INDAN-4-YLOXY}-ACETIC ACID
    1694
    1FB
    CHEMBL4087915
    ZINC000095920978    		 2 C15 H16 Cl N5 O InChI=1S/C15H16ClN5O/c1-1
    5(2,3)21-13-11(12(17)18-8
    -19-13)14(20-21)22-10-6-4
    -5-9(16)7-10/h4-8H,1-3H3,
    (H2,17,18,19);
    FOCSESRERLFAOP-UHFFFAOYSA-N    		 CC(C)(C)n1nc(Oc2cccc(Cl)c2)c3c(N)ncnc13;
    Clc3cccc(Oc2nn(c1ncnc(c12)N)C(C)(C)C)c3
    ; CC(C)(C)n1c2c(c(ncn2)N)c(n1)Oc3cccc(c3
    )Cl    		 1-tert-butyl-3-(3-chlorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    1695
    1FC
    ZINC000098207964    		 0 C10 H13 F N3 O9 P InChI=1S/C10H13FN3O9P/c11
    -5-6(15)4(2-22-24(19,20)2
    1)23-8(5)14-1-3(9(16)17)7
    (12)13-10(14)18/h1,4-6,8,
    15H,2H2,(H,16,17)(H2,12,1
    3,18)(H2,19,20,21)/t4-,5+
    ,6-,8-/m1/s1;
    RSWNDZRKHUVSHC-BYPJNBLXSA-N    		 C1=C(C(=NC(=O)N1C2C(C(C(O2)COP(=O)(O)O)O
    )F)N)C(=O)O; O=C(O)C=1C(=NC(=O)N(C=1)C2O
    C(C(O)C2F)COP(=O)(O)O)N; NC1=NC(=O)N(C=C
    1C(O)=O)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)
    [CH]2F; NC1=NC(=O)N(C=C1C(O)=O)[C@@H]2O[
    C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]2F; C1
    =C(C(=NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O
    2)COP(=O)(O)O)O)F)N)C(=O)O    		 4-amino-1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-2-oxo-1,2-dihydropyrimidine-5-carboxylic acid
    1696
    1FD
    CHEMBL216733
    ZINC000004262263    		 1 C8 H8 F3 N O InChI=1S/C8H8F3NO/c9-8(10
    ,11)13-7-3-1-6(5-12)2-4-7
    /h1-4H,5,12H2;
    DBGROTRFYBSUTR-UHFFFAOYSA-N    		 FC(F)(F)Oc1ccc(cc1)CN; c1cc(ccc1CN)OC(F)
    (F)F; NCc1ccc(OC(F)(F)F)cc1    		 1-[4-(trifluoromethoxy)phenyl]methanamine
    1697
    1FE
    CHEMBL2326884
    ZINC000012946092    		 1 C9 H10 N4 O2 InChI=1S/C9H10N4O2/c10-4-
    8(14)11-5-1-2-6-7(3-5)13-
    9(15)12-6/h1-3H,4,10H2,(H
    ,11,14)(H2,12,13,15);
    VRPBYMLDIVHQOX-UHFFFAOYSA-N    		 c1cc2c(cc1NC(=O)CN)NC(=O)N2; NCC(=O)Nc1c
    cc2NC(=O)Nc2c1; O=C(Nc1ccc2c(c1)NC(=O)N2
    )CN    		 N-(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)glycinamide
    1698
    1FF
    CHEMBL2326886
    ZINC000000159056    		 2 C11 H10 N2 O2 InChI=1S/C11H10N2O2/c1-13
    -10(8-5-3-2-4-6-8)9(7-12-
    13)11(14)15/h2-7H,1H3,(H,
    14,15);
    MXGOKNNGBUOAGF-UHFFFAOYSA-N    		 Cn1c(c(cn1)C(=O)O)c2ccccc2; O=C(O)c2c(c1
    ccccc1)n(nc2)C; Cn1ncc(C(O)=O)c1c2ccccc2    		 1-methyl-5-phenyl-1H-pyrazole-4-carboxylic acid
    1699
    1FG
    CHEMBL2326885
    ZINC000035413513    		 2 C21 H22 N4 O2 InChI=1S/C21H22N4O2/c1-24
    (13-19-22-17-10-4-3-9-16(
    17)21(27)23-19)14-20(26)2
    5-12-6-8-15-7-2-5-11-18(1
    5)25/h2-5,7,9-11H,6,8,12-
    14H2,1H3,(H,22,23,27);
    MTDOUFMMCOQZJF-UHFFFAOYSA-N    		 O=C1N=C(Nc2ccccc12)CN(C)CC(=O)N4c3ccccc3
    CCC4; CN(CC1=NC(=O)c2ccccc2N1)CC(=O)N3CC
    Cc4c3cccc4; CN(CC(=O)N1CCCc2ccccc12)CC3=
    NC(=O)c4ccccc4N3    		 2-({[2-(3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl](methyl)amino}methyl)quinazolin-4(1H)-one
    1700
    1FH    		 2 C40 H38 Fe N4 O4 InChI=1S/C40H40N4O4.Fe/c1
    -7-26-24(6)39-38(25-12-10
    -9-11-13-25)40-27(8-2)21(
    3)32(43-40)18-30-22(4)28(
    14-16-36(45)46)34(41-30)2
    0-35-29(15-17-37(47)48)23
    (5)31(42-35)19-33(26)44-3
    9;/h7-13,18-20,24,26H,1-2
    ,14-17H2,3-6H3,(H4,41,42,
    43,44,45,46,47,48);/q;+4/
    p-2;
    QYZKGXFDXHPSJI-UHFFFAOYSA-L    		 C[C@@H]1[C@H](C=C)C2=Cc3n4[Fe++][N@@]5C(
    =CC6=NC(=Cc4c(CCC(O)=O)c3C)C(=C6C)CCC(O)
    =O)C(=C(C=C)C5=C(c7ccccc7)C1=N2)C; C[CH]
    1[CH](C=C)C2=Cc3n4[Fe++][N]5C(=CC6=NC(=C
    c4c(CCC(O)=O)c3C)C(=C6C)CCC(O)=O)C(=C(C=
    C)C5=C(c7ccccc7)C1=N2)C; Cc1c2n3c(c1CCC(
    =O)O)C=C4C(=C(C5=[N]4[Fe+2]36[N]7=C(C(C(
    C7=C2)C=C)C)C(=C8N6C(=C5)C(=C8C=C)C)c9cc
    ccc9)C)CCC(=O)O    		 12-PHENYLHEME
    1701
    1FI    		 2 C13 H11 F3 N4 O InChI=1S/C13H11F3N4O/c14-
    13(15,16)9-4-2-1-3-8(9)7-
    20-12-10(11(17)21)18-5-6-
    19-12/h1-6H,7H2,(H2,17,21
    )(H,19,20);
    RMLXGTUJQFYZEY-UHFFFAOYSA-N    		 c1ccc(c(c1)CNc2c(nccn2)C(=O)N)C(F)(F)F;
    NC(=O)c1nccnc1NCc2ccccc2C(F)(F)F    		 3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazine-2-carboxamide
    1702
    1FJ    		 1 C17 H13 N3 O2 S3 InChI=1S/C17H13N3O2S3/c1-
    8-4-3-5-10(9(8)2)18-16(22
    )13-14-19-15(21)12-11(6-7
    -24-12)20(14)17(23)25-13/
    h3-7H,1-2H3,(H,18,22)(H,1
    9,21);
    OGJLQYYUYMBXNU-UHFFFAOYSA-N    		 Cc1cccc(NC(=O)C2=C3NC(=O)c4sccc4N3C(=S)S
    2)c1C; Cc1cccc(c1C)NC(=O)C2=C3NC(=O)c4c(
    ccs4)N3C(=S)S2    		 ~{N}-(2,3-dimethylphenyl)-7-oxidanylidene-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),3,9-triene-10-carboxamide
    1703
    1FK
    ZINC000095920944    		 1 C14 H12 N4 O InChI=1S/C14H12N4O/c1-9(1
    9)12-8-11(14-16-4-2-5-17-
    14)13-7-10(15)3-6-18(12)1
    3/h2-8H,15H2,1H3;
    PSDYTFPEBOCDIW-UHFFFAOYSA-N    		 CC(=O)c1cc(c2n1ccc(c2)N)c3ncccn3; CC(=O)
    c1cc(c2cc(N)ccn12)c3ncccn3; O=C(c1cc(c2c
    c(ccn12)N)c3ncccn3)C    		 1-[7-amino-1-(pyrimidin-2-yl)indolizin-3-yl]ethanone
    1704
    1FL
    CHEMBL898
    DB00861
    ZINC000000020243    		 21 C13 H8 F2 O3 InChI=1S/C13H8F2O3/c14-8-
    2-3-9(11(15)6-8)7-1-4-12(
    16)10(5-7)13(17)18/h1-6,1
    6H,(H,17,18);
    HUPFGZXOMWLGNK-UHFFFAOYSA-N    		 OC(=O)c1cc(ccc1O)c2ccc(F)cc2F; c1cc(c(cc
    1c2ccc(cc2F)F)C(=O)O)O; O=C(O)c1cc(ccc1O
    )c2ccc(F)cc2F    		 5-(2,4-DIFLUOROPHENYL)-2-HYDROXY-BENZOIC ACID;
    Diflunisal
    1705
    1FM
    CHEMBL1077979
    ZINC000014852066    		 3 C19 H22 O7 InChI=1S/C19H22O7/c1-11-5
    -3-7-14(20)18(23)15(21)8-
    4-6-12-9-13(25-2)10-16(22
    )17(12)19(24)26-11/h3-4,6
    -7,9-11,15,18,21-23H,5,8H
    2,1-2H3/b6-4+,7-3-/t11-,1
    5-,18+/m0/s1;
    NEQZWEXWOFPKOT-BYRRXHGESA-N    		 O=C1OC(CC=CC(=O)C(O)C(O)CC=Cc2cc(OC)cc(O
    )c12)C; CC1CC=CC(=O)C(C(CC=Cc2cc(cc(c2C(
    =O)O1)O)OC)O)O; COc1cc(O)c2C(=O)O[CH](C)
    CC=CC(=O)[CH](O)[CH](O)CC=Cc2c1; COc1cc(
    O)c2C(=O)O[C@@H](C)C\C=C/C(=O)[C@@H](O)[
    C@@H](O)C\C=C\c2c1; C[C@H]1C/C=C\C(=O)[C
    @H]([C@H](C/C=C/c2cc(cc(c2C(=O)O1)O)OC)O
    )O    		 (3S,5Z,8S,9S,11E)-8,9,16-trihydroxy-14-methoxy-3-methyl-3,4,9,10-tetrahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione;
    (5Z)-7-Oxozeaenol
    1706
    1FN
    CHEMBL509101
    DB06896
    ZINC000020148998    		 3 C25 H16 F2 N4 O3 InChI=1S/C25H16F2N4O3/c26
    -15-3-6-17(7-4-15)31-13-1
    -2-19(25(31)33)24(32)30-1
    6-5-8-22(20(27)14-16)34-2
    1-10-12-29-23-18(21)9-11-
    28-23/h1-14H,(H,28,29)(H,
    30,32);
    OBSFXHDOLBYWRJ-UHFFFAOYSA-N    		 Fc1ccc(cc1)N2C=CC=C(C2=O)C(=O)Nc5ccc(Oc3
    ccnc4c3ccn4)c(F)c5; Fc1ccc(cc1)N2C=CC=C(
    C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)c(F)c3)C2=
    O; c1cc(ccc1N2C=CC=C(C2=O)C(=O)Nc3ccc(c(
    c3)F)Oc4ccnc5c4cc[nH]5)F    		 1-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
    1707
    1FO
    ZINC000103521901    		 2 C17 H12 F N O5 InChI=1S/C17H12FNO5/c18-1
    2-3-1-2-10(6-12)16(22)11-
    7-13(19-9-11)4-5-14(20)8-
    15(21)17(23)24/h1-9,19,21
    H,(H,23,24)/b5-4+,15-8-;
    WQEAOCAOIXLGFY-OQLOTXMNSA-N    		 c1cc(cc(c1)F)C(=O)c2cc([nH]c2)C=CC(=O)C=
    C(C(=O)O)O; OC(=O)C(/O)=C/C(=O)\C=C\c1[n
    H]cc(c1)C(=O)c2cccc(F)c2; O=C(c1cc(/C=C/
    C(=O)\C=C(/O)C(=O)O)nc1)c2cccc(F)c2; OC(
    =O)C(O)=CC(=O)C=Cc1[nH]cc(c1)C(=O)c2cccc
    (F)c2    		 6-[4-(3-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
    1708
    1FP
    ZINC000000155418    		 4 C5 H10 N2 O InChI=1S/C5H10N2O/c8-5-7-
    3-1-6-2-4-7/h5-6H,1-4H2;
    MSSDTZLYNMFTKN-UHFFFAOYSA-N    		 O=CN1CCNCC1; C1CN(CCN1)C=O piperazine-1-carbaldehyde
    1709
    1FQ
    ZINC000103521905    		 2 C17 H12 F N O5 InChI=1S/C17H12FNO5/c18-1
    2-3-1-10(2-4-12)16(22)11-
    7-13(19-9-11)5-6-14(20)8-
    15(21)17(23)24/h1-9,19,21
    H,(H,23,24)/b6-5+,15-8-;
    XOINLIFLBUUBGT-RSIRFQHMSA-N    		 OC(=O)C(/O)=C/C(=O)\C=C\c1[nH]cc(c1)C(=O
    )c2ccc(F)cc2; OC(=O)C(O)=CC(=O)C=Cc1[nH]
    cc(c1)C(=O)c2ccc(F)cc2; O=C(c1cc(/C=C/C(
    =O)\C=C(/O)C(=O)O)nc1)c2ccc(F)cc2; c1cc(
    ccc1C(=O)c2cc([nH]c2)/C=C/C(=O)/C=C(/C(=
    O)O)\O)F; c1cc(ccc1C(=O)c2cc([nH]c2)C=CC
    (=O)C=C(C(=O)O)O)F    		 (2Z,5E)-6-[4-(4-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
    1710
    1FR
    CHEMBL490814
    DB06897
    ZINC000034285229    		 1 C23 H22 Cl N3 O2 InChI=1S/C23H22ClN3O2/c1-
    15(17-7-3-2-4-8-17)26-22-
    13-20-21(14-25-22)29-27-2
    3(20)18-10-16(6-5-9-28)11
    -19(24)12-18/h2-4,7-8,10-
    15,28H,5-6,9H2,1H3,(H,25,
    26)/t15-/m0/s1;
    MMGKIHLBFPJYJL-HNNXBMFYSA-N    		 C[C@@H](c1ccccc1)Nc2cc3c(cn2)onc3c4cc(cc
    (c4)Cl)CCCO; CC(c1ccccc1)Nc2cc3c(cn2)onc
    3c4cc(cc(c4)Cl)CCCO; C[C@H](Nc1cc2c(onc2
    c3cc(Cl)cc(CCCO)c3)cn1)c4ccccc4; C[CH](N
    c1cc2c(onc2c3cc(Cl)cc(CCCO)c3)cn1)c4cccc
    c4; Clc4cc(cc(c2noc1cnc(cc12)NC(c3ccccc3
    )C)c4)CCCO    		 3-[3-chloro-5-(5-{[(1S)-1-phenylethyl]amino}isoxazolo[5,4-c]pyridin-3-yl)phenyl]propan-1-ol;
    3-{3-Chloro-5-[5-(1-phenyl-ethylamino)-isoxazolo[5,4-c]pyridin-3-yl]-phenyl}-propan-1-ol
    1711
    1FS
    ZINC000207017887    		 1 C20 H9 Cl N4 O6 InChI=1S/C20H9ClN4O6/c21-
    14-1-4-19(30-17-5-2-15(24
    (26)27)7-12(17)10-22)20(9
    -14)31-18-6-3-16(25(28)29
    )8-13(18)11-23/h1-9H;
    FXXUXJLPGCBXLY-UHFFFAOYSA-N    		 Clc3cc(Oc1ccc([N+]([O-])=O)cc1C#N)c(Oc2c
    cc([N+]([O-])=O)cc2C#N)cc3; [O-][N+](=O)
    c1ccc(Oc2ccc(Cl)cc2Oc3ccc(cc3C#N)[N+]([O
    -])=O)c(c1)C#N; c1cc(c(cc1[N+](=O)[O-])C
    #N)Oc2ccc(cc2Oc3ccc(cc3C#N)[N+](=O)[O-])
    Cl    		 2,2'-[(4-chlorobenzene-1,2-diyl)bis(oxy)]bis(5-nitrobenzonitrile)
    1712
    1FT    		 0 C12 H23 O13 P S InChI=1S/C12H23O13PS/c13-
    1-3-10(7(16)8(17)11(19)24
    -3)27-12-9(18)6(15)5(14)4
    (25-12)2-23-26(20,21)22/h
    3-19H,1-2H2,(H2,20,21,22)
    /t3-,4+,5-,6+,7-,8-,9-,10
    -,11-,12+/m1/s1;
    XGJJBBUPFWZKFA-GABYZZBISA-N    		 OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H
    ]1S[C@@H]2O[C@@H](CO[P](O)(O)=O)[C@@H](O
    )[C@H](O)[C@H]2O; OC[CH]1O[CH](O)[CH](O)
    [CH](O)[CH]1S[CH]2O[CH](CO[P](O)(O)=O)[C
    H](O)[CH](O)[CH]2O; C(C1C(C(C(C(O1)O)O)O
    )SC2C(C(C(C(O2)COP(=O)(O)O)O)O)O)O; C([C
    @@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)
    S[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)COP
    (=O)(O)O)O)O)O)O; O=P(O)(O)OCC2OC(SC1C(O
    C(O)C(O)C1O)CO)C(O)C(O)C2O    		 4-S-(6-O-phosphono-alpha-L-idopyranosyl)-4-thio-beta-D-glucopyranose;
    thiocellobiose-6P
    1713
    1FV
    CHEMBL3605057
    ZINC000095641943    		 7 C26 H36 N6 O2 InChI=1S/C26H36N6O2/c33-2
    5(21-5-2-6-21)28-11-3-10-
    27-24-23(20-8-9-20)17-29-
    26(31-24)30-22-7-1-4-19(1
    6-22)18-32-12-14-34-15-13
    -32/h1,4,7,16-17,20-21H,2
    -3,5-6,8-15,18H2,(H,28,33
    )(H2,27,29,30,31);
    UKBGBACORPRCGG-UHFFFAOYSA-N    		 O=C(NCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C
    4CC4)C5CCC5; c1cc(cc(c1)Nc2ncc(c(n2)NCCC
    NC(=O)C3CCC3)C4CC4)CN5CCOCC5; O=C(NCCCNc
    1nc(ncc1C2CC2)Nc3cc(ccc3)CN4CCOCC4)C5CCC
    5    		 N-{3-[(5-cyclopropyl-2-{[3-(morpholin-4-ylmethyl)phenyl]amino}pyrimidin-4-yl)amino]propyl}cyclobutanecarboxamide;
    MRT67307
    1714
    1FW
    CHEMBL2346889
    ZINC000095604727    		 1 C20 H21 F N4 O2 S InChI=1S/C20H21FN4O2S/c21
    -14-6-7-16-15(11-14)19(27
    )25(12-23-16)17(10-13-4-2
    -1-3-5-13)18(26)24-20-22-
    8-9-28-20/h6-9,11-13,17H,
    1-5,10H2,(H,22,24,26)/t17
    -/m0/s1;
    HETBALZVBPDEQB-KRWDZBQOSA-N    		 O=C(Nc1nccs1)C(N3C=Nc2ccc(F)cc2C3=O)CC4C
    CCCC4; Fc1ccc2N=CN([C@@H](CC3CCCCC3)C(=O
    )Nc4sccn4)C(=O)c2c1; c1cc2c(cc1F)C(=O)N(
    C=N2)C(CC3CCCCC3)C(=O)Nc4nccs4; c1cc2c(c
    c1F)C(=O)N(C=N2)[C@@H](CC3CCCCC3)C(=O)Nc
    4nccs4; Fc1ccc2N=CN([CH](CC3CCCCC3)C(=O)
    Nc4sccn4)C(=O)c2c1    		 (2S)-3-cyclohexyl-2-(6-fluoro-4-oxoquinazolin-3(4H)-yl)-N-(1,3-thiazol-2-yl)propanamide
    1715
    1FX
    CHEMBL2346899
    ZINC000095604119    		 1 C20 H21 F N4 O3 S InChI=1S/C20H21FN4O3S/c21
    -13-6-7-15-14(11-13)18(27
    )25(20(28)23-15)16(10-12-
    4-2-1-3-5-12)17(26)24-19-
    22-8-9-29-19/h6-9,11-12,1
    6H,1-5,10H2,(H,23,28)(H,2
    2,24,26)/t16-/m0/s1;
    FWNYYSSFAUKKJU-INIZCTEOSA-N    		 c1cc2c(cc1F)C(=O)N(C(=O)N2)[C@@H](CC3CCC
    CC3)C(=O)Nc4nccs4; c1cc2c(cc1F)C(=O)N(C(
    =O)N2)C(CC3CCCCC3)C(=O)Nc4nccs4; Fc1ccc2
    NC(=O)N([C@@H](CC3CCCCC3)C(=O)Nc4sccn4)C
    (=O)c2c1; Fc1ccc2NC(=O)N([CH](CC3CCCCC3)
    C(=O)Nc4sccn4)C(=O)c2c1; O=C(Nc1nccs1)C(
    N3C(=O)c2cc(F)ccc2NC3=O)CC4CCCCC4    		 (2S)-3-cyclohexyl-2-(6-fluoro-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)-N-(1,3-thiazol-2-yl)propanamide
    1716
    1FY
    ZINC000095605048    		 1 C17 H26 N4 O4 S2 InChI=1S/C17H26N4O4S2/c1-
    27(24,25)20-8-9-21(15(22)
    12-20)14(11-13-5-3-2-4-6-
    13)16(23)19-17-18-7-10-26
    -17/h7,10,13-14H,2-6,8-9,
    11-12H2,1H3,(H,18,19,23)/
    t14-/m0/s1;
    MCVZXAIMSDHSPP-AWEZNQCLSA-N    		 C[S](=O)(=O)N1CCN([C@@H](CC2CCCCC2)C(=O)
    Nc3sccn3)C(=O)C1; CS(=O)(=O)N1CCN(C(=O)C
    1)[C@@H](CC2CCCCC2)C(=O)Nc3nccs3; O=C(Nc
    1nccs1)C(N2C(=O)CN(S(=O)(=O)C)CC2)CC3CCC
    CC3; C[S](=O)(=O)N1CCN([CH](CC2CCCCC2)C(
    =O)Nc3sccn3)C(=O)C1; CS(=O)(=O)N1CCN(C(=
    O)C1)C(CC2CCCCC2)C(=O)Nc3nccs3    		 (2S)-3-cyclohexyl-2-[4-(methylsulfonyl)-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
    1717
    1FZ
    ZINC000013455017    		 47 C10 H18 N3 O13 P3 InChI=1S/C10H18N3O13P3/c1
    -5-3-13(10(16)11-9(5)15)8
    -2-6(14)7(25-8)4-24-27(17
    ,18)12-28(19,20)26-29(21,
    22)23/h3,6-8,14H,2,4H2,1H
    3,(H,11,15,16)(H2,21,22,2
    3)(H3,12,17,18,19,20)/t6-
    ,7+,8+/m0/s1;
    YRKUYVYMPXAOAT-XLPZGREQSA-N    		 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2
    )COP(=O)(NP(=O)(O)OP(=O)(O)O)O)O; CC1=CN
    (C(=O)NC1=O)C2CC(C(O2)COP(=O)(NP(=O)(O)O
    P(=O)(O)O)O)O; CC1=CN([C@H]2C[C@H](O)[C@
    @H](CO[P](O)(=O)N[P](O)(=O)O[P](O)(O)=O)
    O2)C(=O)NC1=O; O=P(O)(O)OP(=O)(O)NP(=O)(
    O)OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2O; CC1=
    CN([CH]2C[CH](O)[CH](CO[P](O)(=O)N[P](O)
    (=O)O[P](O)(O)=O)O2)C(=O)NC1=O    		 5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]thymidine
    1718
    1G0
    CHEMBL3651314    		 1 C22 H20 N4 O2 InChI=1S/C22H20N4O2/c23-2
    1-20-19(25-22(15-12-16(27
    )13-15)26(20)11-10-24-21)
    14-6-8-18(9-7-14)28-17-4-
    2-1-3-5-17/h1-11,15-16,27
    H,12-13H2,(H2,23,24)/t15-
    ,16+;
    SAFIVUCEBPHLEO-IYBDPMFKSA-N    		 Nc1nccn2c(nc(c3ccc(Oc4ccccc4)cc3)c12)[CH
    ]5C[CH](O)C5; c1ccc(cc1)Oc2ccc(cc2)c3c4c
    (nccn4c(n3)C5CC(C5)O)N; Nc1nccn2c(nc(c3c
    cc(Oc4ccccc4)cc3)c12)[C@@H]5C[C@H](O)C5;
    n1ccn2c(c1N)c(nc2C3CC(O)C3)c5ccc(Oc4ccc
    cc4)cc5    		 cis-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclobutanol
    1719
    1G1    		 7 C33 H49 N7 O5 S InChI=1S/C33H49N7O5S/c1-2
    2(2)17-28(31(41)36-27(15-
    16-46(5,44)45)19-25-11-13
    -26(21-34)14-12-25)37-32(
    42)29(18-23(3)4)38-33(43)
    30(39-40-35)20-24-9-7-6-8
    -10-24/h6-14,22-23,27-30H
    ,15-21,34H2,1-5H3,(H,36,4
    1)(H,37,42)(H,38,43)/t27-
    ,28+,29+,30+/m1/s1;
    JORBDDYVSOOLMV-RYTSNQFKSA-N    		 CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCS(=O)(=
    O)C)Cc1ccc(cc1)CN)NC(=O)C(Cc2ccccc2)N=[N
    +]=[N-]; CC(C)C[CH](NC(=O)[CH](CC(C)C)NC
    (=O)[CH](Cc1ccccc1)N=[N+]=[N-])C(=O)N[CH
    ](CC[S](C)(=O)=O)Cc2ccc(CN)cc2; CC(C)C[C
    @H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cc
    ccc1)N=[N+]=[N-])C(=O)N[C@H](CC[S](C)(=O
    )=O)Cc2ccc(CN)cc2; CC(C)C[C@@H](C(=O)N[C
    @@H](CC(C)C)C(=O)N[C@H](CCS(=O)(=O)C)Cc1
    ccc(cc1)CN)NC(=O)[C@H](Cc2ccccc2)N=[N+]=
    [N-]; NCc1ccc(CC(CCS(C)(=O)=O)NC(=O)C(CC
    (C)C)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)/N
    =[N+]=[N-])cc1    		 N3Phe-Leu-Leu-Phe(4-NH2CH2)-methyl vinyl sulfone, bound form
    1720
    1G2
    ZINC000098207967    		 0 C9 H9 N3 O2 InChI=1S/C9H9N3O2/c10-12-
    11-8(9(13)14)6-7-4-2-1-3-
    5-7/h1-5,8H,6H2,(H,13,14)
    /t8-/m0/s1;
    DIFYSVZHVRAXAV-QMMMGPOBSA-N    		 OC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-]; c1ccc
    (cc1)CC(C(=O)O)N=[N+]=[N-]; c1ccc(cc1)C[
    C@@H](C(=O)O)N=[N+]=[N-]; OC(=O)[CH](Cc1
    ccccc1)N=[N+]=[N-]; O=C(O)C(/N=[N+]=[N-]
    )Cc1ccccc1    		 (2S)-2-azido-3-phenylpropanoic acid
    1721
    1G3
    ZINC000098207968    		 0 C12 H20 N2 O2 S InChI=1S/C12H20N2O2S/c1-1
    7(15,16)7-6-12(14)8-10-2-
    4-11(9-13)5-3-10/h2-5,12H
    ,6-9,13-14H2,1H3/t12-/m1/
    s1;
    NGUYQCSWTZIAFK-GFCCVEGCSA-N    		 C[S](=O)(=O)CC[C@@H](N)Cc1ccc(CN)cc1; O=
    S(=O)(C)CCC(N)Cc1ccc(cc1)CN; CS(=O)(=O)C
    CC(Cc1ccc(cc1)CN)N; CS(=O)(=O)CC[C@H](Cc
    1ccc(cc1)CN)N; C[S](=O)(=O)CC[CH](N)Cc1c
    cc(CN)cc1    		 (2S)-1-[4-(aminomethyl)phenyl]-4-(methylsulfonyl)butan-2-amine
    1722
    1G4
    ZINC000095920741    		 1 C18 H20 N2 O3 InChI=1S/C18H20N2O3/c21-1
    5-5-1-12(2-6-15)9-14-11-1
    9-17(18(23)20-14)10-13-3-
    7-16(22)8-4-13/h1-8,14,17
    ,19,21-22H,9-11H2,(H,20,2
    3)/t14-,17-/m0/s1;
    WZUSPDRVLVOBKD-YOEHRIQHSA-N    		 c1cc(ccc1CC2CNC(C(=O)N2)Cc3ccc(cc3)O)O;
    O=C2NC(Cc1ccc(O)cc1)CNC2Cc3ccc(O)cc3; Oc
    1ccc(C[C@H]2CN[C@@H](Cc3ccc(O)cc3)C(=O)N
    2)cc1; c1cc(ccc1C[C@H]2CN[C@H](C(=O)N2)C
    c3ccc(cc3)O)O; Oc1ccc(C[CH]2CN[CH](Cc3cc
    c(O)cc3)C(=O)N2)cc1    		 (3S,6S)-3,6-bis(4-hydroxybenzyl)piperazin-2-one
    1723
    1G5
    ZINC000098207969    		 7 C28 H40 N4 O7 S InChI=1S/C28H40N4O7S/c1-1
    7(2)25(32-26(35)22-6-5-7-
    24(34)18(22)3)28(37)31-23
    (16-33)27(36)30-21(12-13-
    40(4,38)39)14-19-8-10-20(
    15-29)11-9-19/h5-11,17,21
    ,23,25,33-34H,12-16,29H2,
    1-4H3,(H,30,36)(H,31,37)(
    H,32,35)/t21-,23+,25+/m1/
    s1;
    OCEOTFNCOHQGQA-VTZPFEBOSA-N    		 CC(C)[C@H](NC(=O)c1cccc(O)c1C)C(=O)N[C@@
    H](CO)C(=O)N[C@H](CC[S](C)(=O)=O)Cc2ccc(
    CN)cc2; O=S(=O)(C)CCC(NC(=O)C(NC(=O)C(NC
    (=O)c1cccc(O)c1C)C(C)C)CO)Cc2ccc(cc2)CN;
    Cc1c(cccc1O)C(=O)NC(C(C)C)C(=O)NC(CO)C(
    =O)NC(CCS(=O)(=O)C)Cc2ccc(cc2)CN; Cc1c(c
    ccc1O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO
    )C(=O)N[C@H](CCS(=O)(=O)C)Cc2ccc(cc2)CN;
    CC(C)[CH](NC(=O)c1cccc(O)c1C)C(=O)N[CH]
    (CO)C(=O)N[CH](CC[S](C)(=O)=O)Cc2ccc(CN)
    cc2    		 HMB-Val-Ser-Phe(4-NH2CH2)-methyl vinyl sulfone, bound form
    1724
    1G6    		 8 C37 H50 N8 O5 S InChI=1S/C37H50N8O5S/c1-2
    5(2)19-32(35(46)41-31(17-
    18-51(3,49)50)20-27-9-13-
    29(23-38)14-10-27)42-36(4
    7)33(21-28-11-15-30(24-39
    )16-12-28)43-37(48)34(44-
    45-40)22-26-7-5-4-6-8-26/
    h4-16,25,31-34H,17-24,38-
    39H2,1-3H3,(H,41,46)(H,42
    ,47)(H,43,48)/t31-,32+,33
    -,34+/m1/s1;
    QRQMUCDZCOVIHS-ITHRCTNCSA-N    		 NCc1ccc(CC(CCS(C)(=O)=O)NC(=O)C(CC(C)C)N
    C(=O)C(Cc2ccc(CN)cc2)NC(=O)C(Cc2ccccc2)\
    N=[N+]=[N-])cc1; CC(C)C[C@@H](C(=O)N[C@H
    ](CCS(=O)(=O)C)Cc1ccc(cc1)CN)NC(=O)[C@@H
    ](Cc2ccc(cc2)CN)NC(=O)[C@H](Cc3ccccc3)N=
    [N+]=[N-]; CC(C)C[CH](NC(=O)[CH](Cc1ccc(
    CN)cc1)NC(=O)[CH](Cc2ccccc2)N=[N+]=[N-])
    C(=O)N[CH](CC[S](C)(=O)=O)Cc3ccc(CN)cc3;
    CC(C)CC(C(=O)NC(CCS(=O)(=O)C)Cc1ccc(cc1
    )CN)NC(=O)C(Cc2ccc(cc2)CN)NC(=O)C(Cc3ccc
    cc3)N=[N+]=[N-]; CC(C)C[C@H](NC(=O)[C@@H
    ](Cc1ccc(CN)cc1)NC(=O)[C@H](Cc2ccccc2)N=
    [N+]=[N-])C(=O)N[C@H](CC[S](C)(=O)=O)Cc3
    ccc(CN)cc3    		 N3Phe-Phe(4-NH2CH2)-Leu-Phe(4-NH2CH2)-methyl vinyl sulfone, bound form
    1725
    1G7
    ZINC000095920740    		 1 C18 H18 N2 O5 InChI=1S/C18H18N2O5/c21-1
    2-4-1-10(2-5-12)7-13-17(2
    4)20-14(18(25)19-13)8-11-
    3-6-15(22)16(23)9-11/h1-6
    ,9,13-14,21-23H,7-8H2,(H,
    19,25)(H,20,24)/t13-,14-/
    m0/s1;
    OCFXXSJPAMPFJD-KBPBESRZSA-N    		 O=C1NC(C(=O)NC1Cc2ccc(O)cc2)Cc3cc(O)c(O)
    cc3; c1cc(ccc1CC2C(=O)NC(C(=O)N2)Cc3ccc(
    c(c3)O)O)O; Oc1ccc(C[C@@H]2NC(=O)[C@H](C
    c3ccc(O)c(O)c3)NC2=O)cc1; Oc1ccc(C[CH]2N
    C(=O)[CH](Cc3ccc(O)c(O)c3)NC2=O)cc1; c1c
    c(ccc1C[C@H]2C(=O)N[C@H](C(=O)N2)Cc3ccc(
    c(c3)O)O)O    		 (3S,6S)-3-(3,4-dihydroxybenzyl)-6-(4-hydroxybenzyl)piperazine-2,5-dione
    1726
    1G8
    ZINC000071257747    		 0 C10 H14 N2 O2 InChI=1S/C10H14N2O2/c11-6
    -8-3-1-7(2-4-8)5-9(12)10(
    13)14/h1-4,9H,5-6,11-12H2
    ,(H,13,14)/t9-/m1/s1;
    GNVNKFUEUXUWDV-SECBINFHSA-N    		 c1cc(ccc1CC(C(=O)O)N)CN; NCc1ccc(C[C@@H]
    (N)C(O)=O)cc1; NCc1ccc(C[CH](N)C(O)=O)cc
    1; c1cc(ccc1C[C@H](C(=O)O)N)CN; O=C(O)C(
    N)Cc1ccc(cc1)CN    		 4-(aminomethyl)-D-phenylalanine
    1727
    1G9
    ZINC000014444078    		 1 C12 H14 N2 O3 InChI=1S/C12H14N2O3/c1-7-
    11(16)14-10(12(17)13-7)6-
    8-2-4-9(15)5-3-8/h2-5,7,1
    0,15H,6H2,1H3,(H,13,17)(H
    ,14,16)/t7-,10-/m0/s1;
    MFUNIDMQFPXVGU-XVKPBYJWSA-N    		 CC1C(=O)NC(C(=O)N1)Cc2ccc(cc2)O; C[C@H]1
    C(=O)N[C@H](C(=O)N1)Cc2ccc(cc2)O; C[C@@H
    ]1NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O; C[CH]1
    NC(=O)[CH](Cc2ccc(O)cc2)NC1=O; O=C1NC(C(
    =O)NC1C)Cc2ccc(O)cc2    		 (3S,6S)-3-(4-hydroxybenzyl)-6-methylpiperazine-2,5-dione
    1728
    1GA
    ZINC000263620931    		 2 C16 H21 N InChI=1S/C16H21N/c1-13-4-
    3-5-14(2)12-17-16-10-8-15
    (7-6-13)9-11-16/h5-6,8-11
    ,17H,3-4,7,12H2,1-2H3/b13
    -6?,14-5+;
    QEYKICLOTYFCMW-QEKYNVLXSA-N    		 CC1=CCc2ccc(cc2)NC/C(=C/CC1)/C; CC1=CCc2
    ccc(cc2)NCC(=CCC1)C; C2=C(CCC=C(CNc1ccc(
    cc1)C2)C)C; CC1=CCc2ccc(NCC(=CCC1)C)cc2;
    C\C1=C/Cc2ccc(NC\C(=C\CC1)C)cc2    		 Geraniline;
    (4E,8E)-4,8-dimethyl-2-azabicyclo[9.2.2]pentadeca-1(13),4,8,11,14-pentaene
    1729
    1GB
    CHEMBL191476
    ZINC000004899565    		 1 C20 H19 N3 O3 InChI=1S/C20H19N3O3/c24-1
    4-7-5-12(6-8-14)9-17-19(2
    5)23-18(20(26)22-17)10-13
    -11-21-16-4-2-1-3-15(13)1
    6/h1-8,11,17-18,21,24H,9-
    10H2,(H,22,26)(H,23,25)/t
    17-,18-/m0/s1;
    ZJDMXAAEAVGGSK-ROUUACIJSA-N    		 c1ccc2c(c1)c(c[nH]2)CC3C(=O)NC(C(=O)N3)C
    c4ccc(cc4)O; c1ccc2c(c1)c(c[nH]2)C[C@H]3
    C(=O)N[C@H](C(=O)N3)Cc4ccc(cc4)O; Oc1ccc
    (C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)N
    C2=O)cc1; O=C1NC(C(=O)NC1Cc2ccc(O)cc2)Cc
    3cnc4ccccc34; Oc1ccc(C[CH]2NC(=O)[CH](Cc
    3c[nH]c4ccccc34)NC2=O)cc1    		 (3S,6S)-3-(4-hydroxybenzyl)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione
    1730
    1GC
    CHEMBL1162300
    ZINC000040953629    		 7 C11 H18 N5 O12 P3 InChI=1S/C11H18N5O12P3/c1
    2-11-14-9-8(10(18)15-11)1
    3-3-16(9)7-1-5(17)6(27-7)
    2-26-29(19,20)4-30(21,22)
    28-31(23,24)25/h3,5-7,17H
    ,1-2,4H2,(H,19,20)(H,21,2
    2)(H2,23,24,25)(H3,12,14,
    15,18)/t5-,6+,7+/m0/s1;
    JTBKCZGNQPBEJY-RRKCRQDMSA-N    		 c1nc2c(n1C3CC(C(O3)COP(=O)(CP(=O)(O)OP(=
    O)(O)O)O)O)N=C(NC2=O)N; c1nc2c(n1[C@H]3C
    [C@@H]([C@H](O3)CO[P@@](=O)(C[P@](=O)(O)
    OP(=O)(O)O)O)O)N=C(NC2=O)N; O=P(O)(O)OP(
    =O)(O)CP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=
    O)CC3O; NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](
    O)[CH](CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)
    =O)O3; NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H]
    (O)[C@@H](CO[P](O)(=O)C[P](O)(=O)O[P](O)
    (O)=O)O3    		 2'-deoxy-5'-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]guanosine
    1731
    1GD
    CHEMBL574783
    ZINC000006864120    		 1 C15 H16 N2 O3 S InChI=1S/C15H16N2O3S/c16-
    21(19,20)14-8-6-13(7-9-14
    )11-17-15(18)10-12-4-2-1-
    3-5-12/h1-9H,10-11H2,(H,1
    7,18)(H2,16,19,20);
    FTDLZZRRCJRQAA-UHFFFAOYSA-N    		 O=S(=O)(N)c1ccc(cc1)CNC(=O)Cc2ccccc2; N[
    S](=O)(=O)c1ccc(CNC(=O)Cc2ccccc2)cc1; c1
    ccc(cc1)CC(=O)NCc2ccc(cc2)S(=O)(=O)N    		 2-phenyl-N-(4-sulfamoylbenzyl)acetamide
    1732
    1GE
    CHEMBL2409314
    ZINC000014210440    		 1 C31 H27 N3 O4 InChI=1S/C31H27N3O4/c1-38
    -27-15-22(21(14-26(27)35)
    16-6-8-17(9-7-16)31(36)37
    )29-24-12-18-4-2-3-5-20(1
    8)28(24)23-13-19(30(32)33
    )10-11-25(23)34-29/h2-11,
    13-15,24,28-29,34-35H,12H
    2,1H3,(H3,32,33)(H,36,37)
    /t24-,28-,29+/m1/s1;
    UZOHOGNUODEPEP-USOMCTOXSA-N    		 COc1cc([CH]2Nc3ccc(cc3[CH]4[CH]2Cc5ccccc
    45)C(N)=N)c(cc1O)c6ccc(cc6)C(O)=O; COc1c
    c(c(cc1O)c2ccc(cc2)C(=O)O)C3C4Cc5ccccc5C
    4c6cc(ccc6N3)C(=N)N; O=C(O)c1ccc(cc1)c2c
    c(O)c(OC)cc2C6Nc3ccc(C(=[N@H])N)cc3C5c4c
    cccc4CC56; COc1cc([C@@H]2Nc3ccc(cc3[C@@H
    ]4[C@H]2Cc5ccccc45)C(N)=N)c(cc1O)c6ccc(c
    c6)C(O)=O; [H]/N=C(\c1ccc2c(c1)[C@H]3c4c
    cccc4C[C@H]3[C@@H](N2)c5cc(c(cc5c6ccc(cc
    6)C(=O)O)O)OC)/N    		 2'-[(6R,6aR,11bR)-2-carbamimidoyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5'-hydroxy-4'-methoxybiphenyl-4-carboxylic acid
    1733
    1GF
    CHEMBL4877677    		 2 C35 H33 F O8 InChI=1S/C35H33FO8/c1-20(
    2)8-13-24-30-26(18-28(33(
    24)40-5)42-19-21-9-11-22(
    36)12-10-21)43-27-17-25-2
    3(14-15-35(3,4)44-25)34(3
    1(27)32(30)39)41-16-6-7-2
    9(37)38/h6-12,14-15,17-18
    H,13,16,19H2,1-5H3,(H,37,
    38)/b7-6-;
    OVSHRJGAYOZGQR-SREVYHEPSA-N    		 CC(=CCc1c2c(cc(c1OC)OCc3ccc(cc3)F)Oc4cc5
    c(c(c4C2=O)OCC=CC(=O)O)C=CC(O5)(C)C)C; C
    C(=CCc1c2c(cc(c1OC)OCc3ccc(cc3)F)Oc4cc5c
    (c(c4C2=O)OC/C=C\C(=O)O)C=CC(O5)(C)C)C;
    COc1c(CC=C(C)C)c2C(=O)c3c(Oc2cc1OCc4ccc(
    F)cc4)cc5OC(C)(C)C=Cc5c3OC\C=C/C(O)=O; C
    Oc1c(CC=C(C)C)c2C(=O)c3c(Oc2cc1OCc4ccc(F
    )cc4)cc5OC(C)(C)C=Cc5c3OCC=CC(O)=O    		 (~{Z})-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid
    1734
    1GG
    CHEMBL2334324
    ZINC000036413213    		 1 C24 H31 Cl N6 O2 InChI=1S/C24H31ClN6O2/c1-
    3-24(4-2)12-17(22(32)28-1
    3-14-8-10-15(11-9-14)20(2
    6)27)31-18(24)19(25)30-21
    (23(31)33)29-16-6-5-7-16/
    h8-11,16-17H,3-7,12-13H2,
    1-2H3,(H3,26,27)(H,28,32)
    (H,29,30)/t17-/m0/s1;
    PSBXYQNRXKCBMB-KRWDZBQOSA-N    		 CCC1(CC)C[CH](N2C(=O)C(=NC(=C12)Cl)NC3CC
    C3)C(=O)NCc4ccc(cc4)C(N)=N; O=C1C(=NC(Cl
    )=C3N1C(C(=O)NCc2ccc(C(=[N@H])N)cc2)CC3(
    CC)CC)NC4CCC4; [H]/N=C(/c1ccc(cc1)CNC(=O
    )C2CC(C3=C(N=C(C(=O)N23)NC4CCC4)Cl)(CC)C
    C)\N; CCC1(CC(N2C1=C(N=C(C2=O)NC3CCC3)Cl
    )C(=O)NCc4ccc(cc4)C(=N)N)CC; CCC1(CC)C[C
    @H](N2C(=O)C(=NC(=C12)Cl)NC3CCC3)C(=O)NC
    c4ccc(cc4)C(N)=N    		 (6S)-N-(4-carbamimidoylbenzyl)-1-chloro-3-(cyclobutylamino)-8,8-diethyl-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxamide
    1735
    1GH
    CHEMBL2017291
    ZINC000073069302    		 6 C23 H21 N5 O3 InChI=1S/C23H21N5O3/c1-12
    -21(14(3)31-27-12)16-9-18
    -15(10-20(16)30-4)22-19(1
    1-25-18)26-23(29)28(22)13
    (2)17-7-5-6-8-24-17/h5-11
    ,13H,1-4H3,(H,26,29)/t13-
    /m1/s1;
    VUVUVNZRUGEAHB-CYBMUJFWSA-N    		 Cc1c(c(on1)C)c2cc3c(cc2OC)c4c(cn3)NC(=O)
    N4C(C)c5ccccn5; Cc1c(c(on1)C)c2cc3c(cc2O
    C)c4c(cn3)NC(=O)N4[C@H](C)c5ccccn5; COc1
    cc2c(cc1c3c(C)onc3C)ncc4NC(=O)N([C@H](C)
    c5ccccn5)c24; COc1cc2c(cc1c3c(C)onc3C)nc
    c4NC(=O)N([CH](C)c5ccccn5)c24; O=C3Nc2cn
    c1cc(c(OC)cc1c2N3C(c4ncccc4)C)c5c(onc5C)
    C    		 7-(3,5-DIMETHYL-1,2-OXAZOL-4-YL)-8-METHOXY-1-[(1R)-1-(PYRIDIN-2-YL)ETHYL]-1H,2H,3H-IMIDAZO[4,5-C]QUINOLIN-2-ONE
    1736
    1GI
    CHEMBL5084175    		 3 C26 H22 Cl N5 O2 S InChI=1S/C26H22ClN5O2S/c1
    -14(16-4-5-16)28-22-21-23
    (30-24(29-22)26(33)34)31-
    25(18-6-9-20-17(12-18)10-
    11-35-20)32(21)13-15-2-7-
    19(27)8-3-15/h2-3,6-12,14
    ,16H,4-5,13H2,1H3,(H,33,3
    4)(H,28,29,30)/t14-/m1/s1;
    VYDVBUHEXZQWED-CQSZACIVSA-N    		 C[C@@H](Nc1nc(nc2nc(n(Cc3ccc(Cl)cc3)c12)
    c4ccc5sccc5c4)C(O)=O)C6CC6; CC(C1CC1)Nc2
    c3c(nc(n3Cc4ccc(cc4)Cl)c5ccc6c(c5)ccs6)n
    c(n2)C(=O)O; C[C@H](C1CC1)Nc2c3c(nc(n3Cc
    4ccc(cc4)Cl)c5ccc6c(c5)ccs6)nc(n2)C(=O)O
    ; O=C(O)c1nc2nc(c3cc4ccsc4cc3)n(Cc3ccc(C
    l)cc3)c2c(NC(C)C2CC2)n1; C[CH](Nc1nc(nc2
    nc(n(Cc3ccc(Cl)cc3)c12)c4ccc5sccc5c4)C(O
    )=O)C6CC6    		 8-(1-benzothiophen-5-yl)-7-[(4-chlorophenyl)methyl]-6-{[(1R)-1-cyclopropylethyl]amino}-7H-purine-2-carboxylic acid
    1737
    1GJ    		 2 C21 H15 F3 N2 O2 InChI=1S/C21H15F3N2O2/c22
    -21(23,24)17-8-4-7-16-19(
    17)25-26(12-13-5-2-1-3-6-
    13)20(16)15-10-9-14(27)11
    -18(15)28/h1-11,27-28H,12
    H2;
    HVRNTWAUEFENJE-UHFFFAOYSA-N    		 Oc1ccc(c(O)c1)c2n(Cc3ccccc3)nc4c2cccc4C(
    F)(F)F; c1ccc(cc1)Cn2c(c3cccc(c3n2)C(F)(
    F)F)c4ccc(cc4O)O; FC(F)(F)c2cccc3c(c1ccc
    (O)cc1O)n(nc23)Cc4ccccc4    		 4-[2-benzyl-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol
    1738
    1GK
    CHEMBL1171204
    ZINC000001403973    		 1 C18 H16 N2 O3 InChI=1S/C18H16N2O3/c1-12
    -5-2-3-7-15(12)17(21)13-9
    -16(19-10-13)18(22)20-11-
    14-6-4-8-23-14/h2-10,19H,
    11H2,1H3,(H,20,22);
    UTEGJWUIPAWNBB-UHFFFAOYSA-N    		 O=C(NCc1occc1)c3cc(C(=O)c2ccccc2C)cn3; C
    c1ccccc1C(=O)c2cc([nH]c2)C(=O)NCc3ccco3;
    Cc1ccccc1C(=O)c2c[nH]c(c2)C(=O)NCc3occc
    3    		 N-(furan-2-ylmethyl)-4-[(2-methylphenyl)carbonyl]-1H-pyrrole-2-carboxamide
    1739
    1GL    		 0 C7 H14 O4 InChI=1S/C7H14O4/c1-4-7(1
    0-2)5(8)3-6(9)11-4/h4-9H,
    3H2,1-2H3/t4-,5-,6+,7+/m1
    /s1;
    CDRBUGSWTNDUSM-JWXFUTCRSA-N    		 CO[CH]1[CH](C)O[CH](O)C[CH]1O; CC1C(C(CC
    (O1)O)O)OC; C[C@@H]1[C@@H]([C@@H](C[C@H]
    (O1)O)O)OC; O(C1C(OC(O)CC1O)C)C; CO[C@H]
    1[C@@H](C)O[C@H](O)C[C@H]1O    		 2,6-dideoxy-4-O-methyl-alpha-D-galactopyranose;
    4-O-METHYL-2,6-DIDEOXY-ALPHA-D-GALACTO-HEXOPYRANOSE;
    2-deoxy-4-O-methyl-alpha-D-fucopyranose;
    2,6-dideoxy-4-O-methyl-alpha-D-galactose;
    2,6-dideoxy-4-O-methyl-D-galactose;
    2,6-dideoxy-4-O-methyl-galactose
    1740
    1GM    		 2 C16 H13 F3 N2 O2 InChI=1S/C16H13F3N2O2/c1-
    2-21-15(10-7-6-9(22)8-13(
    10)23)11-4-3-5-12(14(11)2
    0-21)16(17,18)19/h3-8,22-
    23H,2H2,1H3;
    KBGLTSFNAOPVIO-UHFFFAOYSA-N    		 FC(F)(F)c2cccc3c(c1ccc(O)cc1O)n(nc23)CC;
    CCn1c(c2cccc(c2n1)C(F)(F)F)c3ccc(cc3O)O
    ; CCn1nc2c(cccc2C(F)(F)F)c1c3ccc(O)cc3O    		 4-[2-ethyl-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol
    1741
    1GN
    DB02678
    ZINC000003861073    		 11 C6 H13 N O5 InChI=1S/C6H13NO5/c7-3-5(
    10)4(9)2(1-8)12-6(3)11/h2
    -6,8-11H,1,7H2/t2-,3-,4+,
    5-,6-/m1/s1;
    MSWZFWKMSRAUBD-VFUOTHLCSA-N    		 N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1
    O; N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O;
    C(C1C(C(C(C(O1)O)N)O)O)O; C([C@@H]1[C@@H
    ]([C@@H]([C@H]([C@@H](O1)O)N)O)O)O; OC1C
    (O)C(OC(O)C1N)CO    		 2-amino-2-deoxy-beta-D-galactopyranose;
    beta-D-galactosamine;
    2-amino-2-deoxy-beta-D-galactose;
    2-amino-2-deoxy-D-galactose;
    2-amino-2-deoxy-galactose;
    2-DEOXY-2-AMINOGALACTOSE
    1742
    1GO
    CHEMBL574780
    ZINC000045288012    		 1 C8 H8 N4 O3 S3 InChI=1S/C8H8N4O3S3/c9-18
    (14,15)8-12-11-7(17-8)10-
    6(13)4-5-2-1-3-16-5/h1-3H
    ,4H2,(H2,9,14,15)(H,10,11
    ,13);
    KROUVPYNINHEBZ-UHFFFAOYSA-N    		 N[S](=O)(=O)c1sc(NC(=O)Cc2sccc2)nn1; O=S
    (=O)(c1nnc(s1)NC(=O)Cc2sccc2)N; c1cc(sc1
    )CC(=O)Nc2nnc(s2)S(=O)(=O)N    		 N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)-2-(thiophen-2-yl)acetamide
    1743
    1GP
    ZINC000003830895    		 32 C3 H9 O6 P InChI=1S/C3H9O6P/c4-1-3(5
    )2-9-10(6,7)8/h3-5H,1-2H2
    ,(H2,6,7,8)/t3-/m0/s1;
    AWUCVROLDVIAJX-VKHMYHEASA-N    		 C(C(COP(=O)(O)O)O)O; C([C@@H](COP(=O)(O)
    O)O)O; O=P(O)(O)OCC(O)CO; OC[CH](O)CO[P]
    (O)(O)=O; OC[C@H](O)CO[P](O)(O)=O    		 SN-GLYCEROL-1-PHOSPHATE
    1744
    1GQ    		 2 C18 H17 F3 N2 O2 InChI=1S/C18H17F3N2O2/c1-
    2-3-9-23-17-13(5-4-6-14(1
    7)18(19,20)21)16(22-23)12
    -8-7-11(24)10-15(12)25/h4
    -8,10,24-25H,2-3,9H2,1H3;
    SIJXMCUKTHJMFJ-UHFFFAOYSA-N    		 FC(F)(F)c1cccc2c1n(nc2c3ccc(O)cc3O)CCCC;
    CCCCn1c2c(cccc2C(F)(F)F)c(n1)c3ccc(cc3O
    )O; CCCCn1nc(c2ccc(O)cc2O)c3cccc(c13)C(F
    )(F)F    		 4-[1-butyl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol
    1745
    1GR    		 2 C18 H17 F3 N2 O2 InChI=1S/C18H17F3N2O2/c1-
    10(2)9-23-17-13(4-3-5-14(
    17)18(19,20)21)16(22-23)1
    2-7-6-11(24)8-15(12)25/h3
    -8,10,24-25H,9H2,1-2H3;
    PDWOJCOXEXKXOQ-UHFFFAOYSA-N    		 CC(C)Cn1nc(c2ccc(O)cc2O)c3cccc(c13)C(F)(
    F)F; CC(C)Cn1c2c(cccc2C(F)(F)F)c(n1)c3cc
    c(cc3O)O; FC(F)(F)c1cccc2c1n(nc2c3ccc(O)
    cc3O)CC(C)C    		 4-[1-(2-methylpropyl)-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol
    1746
    1GS    		 2 C18 H17 F3 N2 O2 InChI=1S/C18H17F3N2O2/c1-
    10(2)9-23-17(12-7-6-11(24
    )8-15(12)25)13-4-3-5-14(1
    6(13)22-23)18(19,20)21/h3
    -8,10,24-25H,9H2,1-2H3;
    XWMKKIQCFPTPKH-UHFFFAOYSA-N    		 CC(C)Cn1nc2c(cccc2C(F)(F)F)c1c3ccc(O)cc3
    O; FC(F)(F)c2cccc3c(c1ccc(O)cc1O)n(nc23)
    CC(C)C; CC(C)Cn1c(c2cccc(c2n1)C(F)(F)F)c
    3ccc(cc3O)O    		 4-[2-(2-methylpropyl)-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol
    1747
    1GT    		 2 C18 H15 F3 N2 O2 InChI=1S/C18H15F3N2O2/c1-
    2-3-9-23-17-13(5-4-6-14(1
    7)18(19,20)21)16(22-23)12
    -8-7-11(24)10-15(12)25/h2
    ,4-8,10,24-25H,1,3,9H2;
    WNFWHTBNIWQRLE-UHFFFAOYSA-N    		 C=CCCn1c2c(cccc2C(F)(F)F)c(n1)c3ccc(cc3O
    )O; Oc1ccc(c(O)c1)c2nn(CCC=C)c3c2cccc3C(
    F)(F)F; FC(F)(F)c1cccc2c1n(nc2c3ccc(O)cc
    3O)CC\C=C    		 4-[1-(but-3-en-1-yl)-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol
    1748
    1GU    		 2 C18 H15 F3 N2 O2 InChI=1S/C18H15F3N2O2/c1-
    2-3-9-23-17(12-8-7-11(24)
    10-15(12)25)13-5-4-6-14(1
    6(13)22-23)18(19,20)21/h2
    ,4-8,10,24-25H,1,3,9H2;
    RKJSPKRUGGIGEE-UHFFFAOYSA-N    		 Oc1ccc(c(O)c1)c2n(CCC=C)nc3c2cccc3C(F)(F
    )F; FC(F)(F)c2cccc3c(c1ccc(O)cc1O)n(nc23
    )CC\C=C; C=CCCn1c(c2cccc(c2n1)C(F)(F)F)c
    3ccc(cc3O)O    		 4-[2-(but-3-en-1-yl)-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol
    1749
    1GV
    CHEMBL2332602
    ZINC000095586686    		 2 C18 H16 O2 S InChI=1S/C18H16O2S/c1-11-
    9-13(19)3-5-15(11)17-7-8-
    18(21-17)16-6-4-14(20)10-
    12(16)2/h3-10,19-20H,1-2H
    3;
    YNNUHVCXPCSFPM-UHFFFAOYSA-N    		 Cc1cc(O)ccc1c2sc(cc2)c3ccc(O)cc3C; Oc3cc
    c(c2sc(c1c(cc(O)cc1)C)cc2)c(c3)C; Cc1cc(
    ccc1c2ccc(s2)c3ccc(cc3C)O)O    		 4,4'-thiene-2,5-diylbis(3-methylphenol)
    1750
    1GW
    CHEMBL1229737
    ZINC000070430822    		 1 C20 H26 N2 O18 P2 S InChI=1S/C20H26N2O18P2S/c
    23-4-7-1-2-11(43-7)8-3-22
    (20(31)21-17(8)30)18-15(2
    8)13(26)10(37-18)6-36-41(
    32,33)40-42(34,35)39-19-1
    6(29)14(27)12(25)9(5-24)3
    8-19/h1-4,9-10,12-16,18-1
    9,24-29H,5-6H2,(H,32,33)(
    H,34,35)(H,21,30,31)/t9-,
    10-,12+,13-,14+,15-,16-,1
    8-,19-/m1/s1;
    KKHANSZRQMPJKN-PCGMDOMSSA-N    		 c1cc(sc1C=O)C2=CN(C(=O)NC2=O)[C@H]3[C@@H
    ]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@@](=
    O)(O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4
    )CO)O)O)O)O)O; OC[C@H]1O[C@H](O[P](O)(=O
    )O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H
    ]2O)N3C=C(C(=O)NC3=O)c4sc(C=O)cc4)[C@H](
    O)[C@@H](O)[C@H]1O; c1cc(sc1C=O)C2=CN(C(
    =O)NC2=O)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O
    C4C(C(C(C(O4)CO)O)O)O)O)O; O=Cc4sc(C=1C(
    =O)NC(=O)N(C=1)C3OC(COP(=O)(O)OP(=O)(OC2
    OC(CO)C(O)C(O)C2O)O)C(O)C3O)cc4; OC[CH]1
    O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]
    ([CH](O)[CH]2O)N3C=C(C(=O)NC3=O)c4sc(C=O
    )cc4)[CH](O)[CH](O)[CH]1O    		 5-(2-FORMYLTHIEN-5-YL)-URIDINE-5'-DIPHOSPHATE-ALPHA-D-GALACTOSE
    1751
    1GZ
    ZINC000198971630    		 2 C25 H40 N7 O17 P3 S2 InChI=1S/C25H40N7O17P3S2/
    c1-25(2,20(36)23(37)28-6-
    4-15(33)27-7-9-54-16(34)5
    -8-53-3)11-46-52(43,44)49
    -51(41,42)45-10-14-19(48-
    50(38,39)40)18(35)24(47-1
    4)32-13-31-17-21(26)29-12
    -30-22(17)32/h5,8,12-14,1
    8-20,24,35-36H,4,6-7,9-11
    H2,1-3H3,(H,27,33)(H,28,3
    7)(H,41,42)(H,43,44)(H2,2
    6,29,30)(H2,38,39,40)/b8-
    5+/t14-,18-,19-,20+,24-/m
    1/s1;
    ZGBNNHAIMKRDOC-CABWFRLRSA-N    		 CSC=CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C
    )CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH
    ](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23;
    CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H](
    [C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(
    O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/SC)
    O; O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=
    O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(
    O)C3OP(=O)(O)O)\C=C\SC; CC(C)(COP(=O)(O)
    OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
    P(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C=CSC)
    O; CS/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)
    C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[
    C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c
    (N)ncnc23    		 methylthioacryloyl-CoA
    1752
    1H1
    ZINC000002562594    		 1 C7 H11 N O3 InChI=1S/C7H11NO3/c1-2-11
    -7(10)5-6(9)3-4-8/h6,9H,2
    -3,5H2,1H3/t6-/m1/s1;
    LOQFROBMBSKWQY-ZCFIWIBFSA-N    		 CCOC(=O)C[CH](O)CC#N; O=C(OCC)CC(O)CC#N;
    CCOC(=O)C[C@H](O)CC#N; CCOC(=O)CC(CC#N)
    O; CCOC(=O)C[C@@H](CC#N)O    		 ethyl (3R)-4-cyano-3-hydroxybutanoate
    1753
    1H2
    CHEMBL2335147
    ZINC000095588760    		 1 C18 H17 N O3 InChI=1S/C18H17NO3/c1-11-
    17(12(2)22-19-11)14-8-15(
    10-16(20)9-14)18(21)13-6-
    4-3-5-7-13/h3-10,18,20-21
    H,1-2H3/t18-/m1/s1;
    FEQUIPXIENTMJN-GOSISDBHSA-N    		 n3oc(c(c1cc(O)cc(c1)C(O)c2ccccc2)c3C)C;
    Cc1c(c(on1)C)c2cc(cc(c2)O)[C@@H](c3ccccc
    3)O; Cc1onc(C)c1c2cc(O)cc(c2)[C@H](O)c3c
    cccc3; Cc1c(c(on1)C)c2cc(cc(c2)O)C(c3ccc
    cc3)O; Cc1onc(C)c1c2cc(O)cc(c2)[CH](O)c3
    ccccc3    		 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(R)-hydroxy(phenyl)methyl]phenol
    1754
    1H3
    CHEMBL2335154
    ZINC000095588761    		 1 C18 H17 N O3 InChI=1S/C18H17NO3/c1-11-
    17(12(2)22-19-11)14-8-15(
    10-16(20)9-14)18(21)13-6-
    4-3-5-7-13/h3-10,18,20-21
    H,1-2H3/t18-/m0/s1;
    FEQUIPXIENTMJN-SFHVURJKSA-N    		 n3oc(c(c1cc(O)cc(c1)C(O)c2ccccc2)c3C)C;
    Cc1c(c(on1)C)c2cc(cc(c2)O)[C@H](c3ccccc3
    )O; Cc1c(c(on1)C)c2cc(cc(c2)O)C(c3ccccc3
    )O; Cc1onc(C)c1c2cc(O)cc(c2)[CH](O)c3ccc
    cc3; Cc1onc(C)c1c2cc(O)cc(c2)[C@@H](O)c3
    ccccc3    		 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(S)-hydroxy(phenyl)methyl]phenol
    1755
    1H4
    ZINC000095920718    		 1 C25 H32 N6 O2 InChI=1S/C25H32N6O2/c32-2
    2-9-3-14-31(22)20-8-2-7-1
    9(15-20)29-25-28-16-21(17
    -10-11-17)23(30-25)26-12-
    4-13-27-24(33)18-5-1-6-18
    /h2,7-8,15-18H,1,3-6,9-14
    H2,(H,27,33)(H2,26,28,29,
    30);
    SLUGBVRQTHMCKF-UHFFFAOYSA-N    		 O=C1CCCN1c2cccc(Nc3ncc(C4CC4)c(NCCCNC(=O
    )C5CCC5)n3)c2; O=C(NCCCNc1nc(ncc1C2CC2)N
    c3cccc(c3)N4C(=O)CCC4)C5CCC5; c1cc(cc(c1
    )N2CCCC2=O)Nc3ncc(c(n3)NCCCNC(=O)C4CCC4)
    C5CC5    		 N-{3-[(5-cyclopropyl-2-{[3-(2-oxopyrrolidin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]propyl}cyclobutanecarboxamide
    1756
    1H5
    CHEMBL2347186
    ZINC000095601194    		 1 C18 H14 F3 N5 O2 InChI=1S/C18H14F3N5O2/c19
    -9-18(15(21)8-28-17(23)26
    -18)12-5-11(2-3-13(12)20)
    25-16(27)14-4-1-10(6-22)7
    -24-14/h1-5,7,15H,8-9H2,(
    H2,23,26)(H,25,27)/t15-,1
    8+/m0/s1;
    MMPPCMJOPZGPPA-MAUKXSAKSA-N    		 NC1=N[C@@](CF)([C@@H](F)CO1)c2cc(NC(=O)c
    3ccc(cn3)C#N)ccc2F; NC1=N[C](CF)([CH](F)
    CO1)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F; c1cc
    (c(cc1NC(=O)c2ccc(cn2)C#N)C3(C(COC(=N3)N
    )F)CF)F; c1cc(c(cc1NC(=O)c2ccc(cn2)C#N)[
    C@@]3([C@H](COC(=N3)N)F)CF)F; FCC1(N=C(O
    CC1F)N)c3cc(NC(=O)c2ncc(C#N)cc2)ccc3F    		 N-{3-[(4S,5R)-2-amino-5-fluoro-4-(fluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
    1757
    1H6
    CHEMBL2347205
    ZINC000095601492    		 1 C18 H15 F2 N5 O2 InChI=1S/C18H15F2N5O2/c1-
    18(15(20)9-27-17(22)25-18
    )12-6-11(3-4-13(12)19)24-
    16(26)14-5-2-10(7-21)8-23
    -14/h2-6,8,15H,9H2,1H3,(H
    2,22,25)(H,24,26)/t15-,18
    -/m1/s1;
    ALKHFUPBQSAGMS-CRAIPNDOSA-N    		 CC1(C(COC(=N1)N)F)c2cc(ccc2F)NC(=O)c3ccc
    (cn3)C#N; C[C]1(N=C(N)OC[CH]1F)c2cc(NC(=
    O)c3ccc(cn3)C#N)ccc2F; FC1C(N=C(OC1)N)(c
    3cc(NC(=O)c2ncc(C#N)cc2)ccc3F)C; C[C@@]1
    (N=C(N)OC[C@H]1F)c2cc(NC(=O)c3ccc(cn3)C#
    N)ccc2F; C[C@]1([C@@H](COC(=N1)N)F)c2cc(
    ccc2F)NC(=O)c3ccc(cn3)C#N    		 N-{3-[(4R,5S)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
    1758
    1H7
    CHEMBL2347204
    ZINC000095604687    		 1 C18 H15 F2 N5 O2 InChI=1S/C18H15F2N5O2/c1-
    18(15(20)9-27-17(22)25-18
    )12-6-11(3-4-13(12)19)24-
    16(26)14-5-2-10(7-21)8-23
    -14/h2-6,8,15H,9H2,1H3,(H
    2,22,25)(H,24,26)/t15-,18
    +/m0/s1;
    ALKHFUPBQSAGMS-MAUKXSAKSA-N    		 CC1(C(COC(=N1)N)F)c2cc(ccc2F)NC(=O)c3ccc
    (cn3)C#N; C[C]1(N=C(N)OC[CH]1F)c2cc(NC(=
    O)c3ccc(cn3)C#N)ccc2F; C[C@]1([C@H](COC(
    =N1)N)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N;
    C[C@@]1(N=C(N)OC[C@@H]1F)c2cc(NC(=O)c3cc
    c(cn3)C#N)ccc2F; FC1C(N=C(OC1)N)(c3cc(NC
    (=O)c2ncc(C#N)cc2)ccc3F)C    		 N-{3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
    1759
    1H8
    CHEMBL2347203
    ZINC000095603574    		 1 C18 H16 F N5 O2 InChI=1S/C18H16FN5O2/c1-1
    8(6-7-26-17(21)24-18)13-8
    -12(3-4-14(13)19)23-16(25
    )15-5-2-11(9-20)10-22-15/
    h2-5,8,10H,6-7H2,1H3,(H2,
    21,24)(H,23,25)/t18-/m0/s
    1;
    ZTXUJRWOHXVUAT-SFHVURJKSA-N    		 CC1(CCOC(=N1)N)c2cc(ccc2F)NC(=O)c3ccc(cn
    3)C#N; C[C@]1(CCOC(=N1)N)c2cc(NC(=O)c3cc
    c(cn3)C#N)ccc2F; C[C@]1(CCOC(=N1)N)c2cc(
    ccc2F)NC(=O)c3ccc(cn3)C#N; C[C]1(CCOC(=N
    1)N)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F; N#Cc
    1ccc(nc1)C(=O)Nc2cc(c(F)cc2)C3(N=C(OCC3)
    N)C    		 N-{3-[(4S)-2-amino-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
    1760
    1H9
    CHEMBL5078132    		 1 C18 H12 Br N O2 S InChI=1S/C18H12BrNO2S/c19
    -12-3-1-2-11(8-12)10-22-1
    3-4-5-14-16(9-13)15-6-7-2
    3-18(15)20-17(14)21/h1-9H
    ,10H2,(H,20,21);
    YIOCXMXACLICDU-UHFFFAOYSA-N    		 c1cc(cc(c1)Br)COc2ccc3c(c2)-c4ccsc4NC3=O
    ; Brc1cccc(COc2ccc3C(=O)Nc4sccc4c3c2)c1    		 8-[(3-bromophenyl)methoxy]-4~{H}-thieno[2,3-c]isoquinolin-5-one
    1761
    1HA
    ZINC000206504123    		 55 C32 H42 N7 O18 P3 S InChI=1S/C32H42N7O18P3S/c
    1-32(2,26(43)29(44)35-10-
    9-21(40)34-11-12-61-31(45
    )19-8-7-17-5-3-4-6-18(17)
    23(19)41)14-54-60(51,52)5
    7-59(49,50)53-13-20-25(56
    -58(46,47)48)24(42)30(55-
    20)39-16-38-22-27(33)36-1
    5-37-28(22)39/h3-8,15-16,
    20,24-26,30,41-43H,9-14H2
    ,1-2H3,(H,34,40)(H,35,44)
    (H,49,50)(H,51,52)(H2,33,
    36,37)(H2,46,47,48)/t20-,
    24-,25-,26+,30-/m1/s1;
    ZHSLHXZSNOSMQG-HSJNEKGZSA-N    		 CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH
    ]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncn
    c23)[CH](O)C(=O)NCCC(=O)NCCSC(=O)c4ccc5c
    cccc5c4O; CC(C)(COP(=O)(O)OP(=O)(O)OCC1C
    (C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(
    =O)NCCC(=O)NCCSC(=O)c4ccc5ccccc5c4O)O; C
    C(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([
    C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O
    )O)[C@H](C(=O)NCCC(=O)NCCSC(=O)c4ccc5ccc
    cc5c4O)O; CC(C)(CO[P](O)(=O)O[P](O)(=O)O
    C[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=
    O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O
    )NCCSC(=O)c4ccc5ccccc5c4O; O=C(SCCNC(=O)
    CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC
    C3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)c
    5ccc4ccccc4c5O    		 1-hydroxy-2-naphthoyl-CoA
    1762
    1HB
    ZINC000039147585    		 0 C7 H16 N2 O2 InChI=1S/C7H16N2O2/c1-9(2
    )7(11)4-3-6(8)5-10/h6,10H
    ,3-5,8H2,1-2H3/t6-/m0/s1;
    MLUJTSZAHCOXIF-LURJTMIESA-N    		 CN(C)C(=O)CC[C@H](N)CO; CN(C)C(=O)CC[C@@
    H](CO)N; CN(C)C(=O)CC[CH](N)CO; O=C(N(C)
    C)CCC(N)CO; CN(C)C(=O)CCC(CO)N    		 (4S)-4-amino-5-hydroxy-N,N-dimethylpentanamide;
    N,N-dimethyl-L-glutamine aldehyde, bound form
    1763
    1HC
    CHEMBL348107
    ZINC000000901075    		 4 C3 H5 N O InChI=1S/C3H5NO/c1-2-3(4)
    5/h2H,1H2,(H2,4,5);
    HRPVXLWXLXDGHG-UHFFFAOYSA-N    		 C=CC(=O)N; O=C(\C=C)N; NC(=O)C=C prop-2-enamide
    1764
    1HD    		 0 C5 H12 N2 O2 InChI=1S/C5H12N2O2/c1-4(9
    )7-2-5(6)3-8/h5,8H,2-3,6H
    2,1H3,(H,7,9)/t5-/m0/s1;
    FGWRNRQRNIHEGV-YFKPBYRVSA-N    		 CC(=O)NC[C@@H](CO)N; CC(=O)NC[CH](N)CO;
    CC(=O)NC[C@H](N)CO; CC(=O)NCC(CO)N; O=C(
    NCC(N)CO)C    		 N-[(2S)-2-amino-3-hydroxypropyl]acetamide
    1765
    1HE
    ZINC000198971969    		 2 C25 H42 N7 O17 P3 S2 InChI=1S/C25H42N7O17P3S2/
    c1-25(2,20(36)23(37)28-6-
    4-15(33)27-7-9-54-16(34)5
    -8-53-3)11-46-52(43,44)49
    -51(41,42)45-10-14-19(48-
    50(38,39)40)18(35)24(47-1
    4)32-13-31-17-21(26)29-12
    -30-22(17)32/h12-14,18-20
    ,24,35-36H,4-11H2,1-3H3,(
    H,27,33)(H,28,37)(H,41,42
    )(H,43,44)(H2,26,29,30)(H
    2,38,39,40)/t14-,18-,19-,
    20+,24-/m1/s1;
    SIEFLYWJLBNLAM-CITAKDKDSA-N    		 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H](
    [C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(
    O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCSC)O;
    CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2
    cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O
    )NCCSC(=O)CCSC)O; CSCCC(=O)SCCNC(=O)CCNC
    (=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O
    )OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n
    2cnc3c(N)ncnc23; CSCCC(=O)SCCNC(=O)CCNC(
    =O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O
    )OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O
    )=O)n2cnc3c(N)ncnc23; O=C(SCCNC(=O)CCNC(
    =O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(
    n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)CCSC    		 3-methylmercaptopropionate-CoA (MMPA-CoA)
    1766
    1HF
    ZINC000094815666    		 2 C16 H10 N4 O6 S2 InChI=1S/C16H10N4O6S2/c21
    -14-12(6-8-2-1-5-26-8)27-
    16(18-14)20-19-13-10-7-9(
    28(23,24)25)3-4-11(10)17-
    15(13)22/h1-7H,(H,17,19,2
    2)(H,18,20,21)(H,23,24,25
    )/b12-6-;
    DBUSJFAIUHYMER-SDQBBNPISA-N    		 c1cc(oc1)C=C2C(=O)NC(=NN=C3c4cc(ccc4NC3=
    O)S(=O)(=O)O)S2; O[S](=O)(=O)c1ccc2NC(=O
    )C(=NN=C3NC(=O)C(S3)=Cc4occc4)c2c1; O[S]
    (=O)(=O)c1ccc2NC(=O)C(=N/N=C\3NC(=O)C(/S
    \3)=C/c4occc4)/c2c1; O=S(=O)(O)c4ccc3c(C
    (=N\N=C1/S/C(C(=O)N1)=C\c2occc2)/C(=O)N3
    )c4; c1cc(oc1)/C=C\2/C(=O)N/C(=N/N=C/3\c
    4cc(ccc4NC3=O)S(=O)(=O)O)/S2    		 (3E)-3-{(2Z)-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene}-2-oxo-2,3-dihydro-1H-indole-5-sulfonic acid
    1767
    1HG
    CHEMBL2347188
    ZINC000095601515    		 1 C19 H14 F5 N5 O2 InChI=1S/C19H14F5N5O2/c1-
    18(14(21)15(19(22,23)24)3
    1-17(26)29-18)11-6-10(3-4
    -12(11)20)28-16(30)13-5-2
    -9(7-25)8-27-13/h2-6,8,14
    -15H,1H3,(H2,26,29)(H,28,
    30)/t14-,15-,18+/m0/s1;
    UMHIFKHNODSZCU-RLFYNMQTSA-N    		 FC1C(N=C(OC1C(F)(F)F)N)(c3cc(NC(=O)c2ncc
    (C#N)cc2)ccc3F)C; CC1(C(C(OC(=N1)N)C(F)(
    F)F)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N; C[
    C@]1([C@H]([C@H](OC(=N1)N)C(F)(F)F)F)c2c
    c(ccc2F)NC(=O)c3ccc(cn3)C#N; C[C]1(N=C(N
    )O[CH]([CH]1F)C(F)(F)F)c2cc(NC(=O)c3ccc(
    cn3)C#N)ccc2F; C[C@@]1(N=C(N)O[C@@H]([C@
    @H]1F)C(F)(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)
    ccc2F    		 N-{3-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
    1768
    1HH
    CHEMBL2347189
    ZINC000095601469    		 1 C19 H14 F5 N5 O2 InChI=1S/C19H14F5N5O2/c1-
    18(14(21)15(19(22,23)24)3
    1-17(26)29-18)11-6-10(3-4
    -12(11)20)28-16(30)13-5-2
    -9(7-25)8-27-13/h2-6,8,14
    -15H,1H3,(H2,26,29)(H,28,
    30)/t14-,15+,18+/m0/s1;
    UMHIFKHNODSZCU-HDMKZQKVSA-N    		 FC1C(N=C(OC1C(F)(F)F)N)(c3cc(NC(=O)c2ncc
    (C#N)cc2)ccc3F)C; CC1(C(C(OC(=N1)N)C(F)(
    F)F)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N; C[
    C@]1([C@H]([C@@H](OC(=N1)N)C(F)(F)F)F)c2
    cc(ccc2F)NC(=O)c3ccc(cn3)C#N; C[C]1(N=C(
    N)O[CH]([CH]1F)C(F)(F)F)c2cc(NC(=O)c3ccc
    (cn3)C#N)ccc2F; C[C@@]1(N=C(N)O[C@H]([C@
    @H]1F)C(F)(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)
    ccc2F    		 N-{3-[(4R,5R,6R)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
    1769
    1HI
    ZINC000004205325    		 3 C12 H14 N2 O InChI=1S/C12H14N2O/c1-2-6
    -11-10(5-1)14-12(15-11)9-
    4-3-7-13-8-9/h1-2,5-6,9,1
    3H,3-4,7-8H2/t9-/m0/s1;
    MNJITFGKRQIUJN-VIFPVBQESA-N    		 C1CNC[C@H](C1)c2oc3ccccc3n2; c1ccc2c(c1)
    nc(o2)C3CCCNC3; c1ccc2c(c1)nc(o2)[C@H]3C
    CCNC3; C1CNC[CH](C1)c2oc3ccccc3n2    		 2-[(3S)-piperidin-3-yl]-1,3-benzoxazole
    1770
    1HJ
    CHEMBL2347207
    ZINC000095602646    		 1 C19 H15 F4 N5 O2 InChI=1S/C19H15F4N5O2/c1-
    18(7-15(19(21,22)23)30-17
    (25)28-18)12-6-11(3-4-13(
    12)20)27-16(29)14-5-2-10(
    8-24)9-26-14/h2-6,9,15H,7
    H2,1H3,(H2,25,28)(H,27,29
    )/t15-,18+/m1/s1;
    MELQHVBGGSKVJQ-QAPCUYQASA-N    		 CC1(CC(OC(=N1)N)C(F)(F)F)c2cc(ccc2F)NC(=
    O)c3ccc(cn3)C#N; C[C@]1(C[C@@H](OC(=N1)N
    )C(F)(F)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N
    ; C[C@]1(C[C@@H](OC(=N1)N)C(F)(F)F)c2cc(
    NC(=O)c3ccc(cn3)C#N)ccc2F; FC(F)(F)C3OC(
    =NC(c2cc(NC(=O)c1ncc(C#N)cc1)ccc2F)(C)C3
    )N; C[C]1(C[CH](OC(=N1)N)C(F)(F)F)c2cc(N
    C(=O)c3ccc(cn3)C#N)ccc2F    		 N-{3-[(4S,6R)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
    1771
    1HK
    ZINC000095921311    		 1 C19 H18 N2 O2 InChI=1S/C19H18N2O2/c1-23
    -18-10-12(7-9-17(18)22)6-
    8-16-15-11-13-4-2-3-5-14(
    13)19(15)21-20-16/h2-5,7,
    9-10,22H,6,8,11H2,1H3,(H,
    20,21);
    FOIYWUMLZWSWIQ-UHFFFAOYSA-N    		 COc1cc(ccc1O)CCc2c3c(n[nH]2)-c4ccccc4C3;
    Oc1ccc(cc1OC)CCc2c4c(nn2)c3ccccc3C4; CO
    c1cc(CCc2[nH]nc3c2Cc4ccccc34)ccc1O    		 4-[2-(2,4-dihydroindeno[1,2-c]pyrazol-3-yl)ethyl]-2-methoxyphenol
    1772
    1HL
    CHEMBL2347208
    ZINC000095604697    		 1 C19 H15 F4 N5 O2 InChI=1S/C19H15F4N5O2/c1-
    18(7-15(19(21,22)23)30-17
    (25)28-18)12-6-11(3-4-13(
    12)20)27-16(29)14-5-2-10(
    8-24)9-26-14/h2-6,9,15H,7
    H2,1H3,(H2,25,28)(H,27,29
    )/t15-,18-/m0/s1;
    MELQHVBGGSKVJQ-YJBOKZPZSA-N    		 C[C@]1(C[C@H](OC(=N1)N)C(F)(F)F)c2cc(ccc
    2F)NC(=O)c3ccc(cn3)C#N; CC1(CC(OC(=N1)N)
    C(F)(F)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N;
    FC(F)(F)C3OC(=NC(c2cc(NC(=O)c1ncc(C#N)c
    c1)ccc2F)(C)C3)N; C[C]1(C[CH](OC(=N1)N)C
    (F)(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F;
    C[C@]1(C[C@H](OC(=N1)N)C(F)(F)F)c2cc(NC(
    =O)c3ccc(cn3)C#N)ccc2F    		 N-{3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
    1773
    1HM
    CHEMBL2347187
    ZINC000095602098    		 1 C19 H14 F5 N5 O2 InChI=1S/C19H14F5N5O2/c20
    -9-18(6-15(19(22,23)24)31
    -17(26)29-18)12-5-11(2-3-
    13(12)21)28-16(30)14-4-1-
    10(7-25)8-27-14/h1-5,8,15
    H,6,9H2,(H2,26,29)(H,28,3
    0)/t15-,18+/m0/s1;
    QCMXWFUAVCHHIA-MAUKXSAKSA-N    		 FC(F)(F)C3OC(=NC(c2cc(NC(=O)c1ncc(C#N)cc
    1)ccc2F)(CF)C3)N; c1cc(c(cc1NC(=O)c2ccc(
    cn2)C#N)C3(CC(OC(=N3)N)C(F)(F)F)CF)F; c1
    cc(c(cc1NC(=O)c2ccc(cn2)C#N)[C@@]3(C[C@H
    ](OC(=N3)N)C(F)(F)F)CF)F; NC1=N[C](CF)(C
    [CH](O1)C(F)(F)F)c2cc(NC(=O)c3ccc(cn3)C#
    N)ccc2F; NC1=N[C@@](CF)(C[C@H](O1)C(F)(F
    )F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F    		 N-{3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
    1774
    1HN
    CHEMBL229299
    ZINC000000037856    		 3 C11 H8 O3 InChI=1S/C11H8O3/c12-10-8
    -4-2-1-3-7(8)5-6-9(10)11(
    13)14/h1-6,12H,(H,13,14);
    SJJCQDRGABAVBB-UHFFFAOYSA-N    		 c1ccc2c(c1)ccc(c2O)C(=O)O; O=C(O)c2ccc1c
    cccc1c2O; OC(=O)c1ccc2ccccc2c1O    		 1-hydroxynaphthalene-2-carboxylic acid
    1775
    1HO
    CHEMBL2347190
    ZINC000095601495    		 1 C18 H13 F4 N5 O2 InChI=1S/C18H13F4N5O2/c19
    -8-17(18(21,22)9-29-16(24
    )27-17)12-5-11(2-3-13(12)
    20)26-15(28)14-4-1-10(6-2
    3)7-25-14/h1-5,7H,8-9H2,(
    H2,24,27)(H,26,28)/t17-/m
    1/s1;
    OIFTUNMTFHXWBX-QGZVFWFLSA-N    		 FC1(F)C(N=C(OC1)N)(c3cc(NC(=O)c2ncc(C#N)
    cc2)ccc3F)CF; NC1=N[C](CF)(c2cc(NC(=O)c3
    ccc(cn3)C#N)ccc2F)C(F)(F)CO1; NC1=N[C@](
    CF)(c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F)C(F)(
    F)CO1; c1cc(c(cc1NC(=O)c2ccc(cn2)C#N)C3(
    C(COC(=N3)N)(F)F)CF)F; c1cc(c(cc1NC(=O)c
    2ccc(cn2)C#N)[C@@]3(C(COC(=N3)N)(F)F)CF)
    F    		 N-{3-[(4S)-2-amino-5,5-difluoro-4-(fluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
    1776
    1HP
    DB06898
    ZINC000016052475    		 2 C13 H12 N4 O InChI=1S/C13H12N4O/c1-17-
    11-6-9(7-15-12(11)16-13(1
    7)14)8-2-4-10(18)5-3-8/h2
    -7,18H,1H3,(H2,14,15,16);
    UGJXOCBVCWTJFP-UHFFFAOYSA-N    		 n1cc(cc2c1nc(n2C)N)c3ccc(O)cc3; Cn1c(N)n
    c2ncc(cc12)c3ccc(O)cc3; Cn1c2cc(cnc2nc1N
    )c3ccc(cc3)O    		 4-(2-amino-1-methyl-1H-imidazo[4,5-b]pyridin-6-yl)phenol
    1777
    1HQ
    CHEMBL2347206
    ZINC000072315369    		 1 C18 H14 F3 N5 O2 InChI=1S/C18H14F3N5O2/c19
    -13-3-2-11(25-15(27)14-4-
    1-10(8-22)9-24-14)7-12(13
    )18(16(20)21)5-6-28-17(23
    )26-18/h1-4,7,9,16H,5-6H2
    ,(H2,23,26)(H,25,27)/t18-
    /m0/s1;
    ZQBDXEARYNLKKR-SFHVURJKSA-N    		 NC1=N[C](CCO1)(C(F)F)c2cc(NC(=O)c3ccc(cn
    3)C#N)ccc2F; FC(F)C1(N=C(OCC1)N)c3cc(NC(
    =O)c2ncc(C#N)cc2)ccc3F; NC1=N[C@](CCO1)(
    C(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F; c1
    cc(c(cc1NC(=O)c2ccc(cn2)C#N)C3(CCOC(=N3)
    N)C(F)F)F; c1cc(c(cc1NC(=O)c2ccc(cn2)C#N
    )[C@@]3(CCOC(=N3)N)C(F)F)F    		 N-{3-[(4S)-2-amino-4-(difluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
    1778
    1HR
    CHEMBL3407929
    ZINC000033994919    		 1 C11 H8 Cl2 O3 InChI=1S/C11H8Cl2O3/c12-8
    -2-1-5(3-9(8)13)10(14)6-4
    -7(6)11(15)16/h1-3,6-7H,4
    H2,(H,15,16)/t6-,7-/m0/s1;
    ZBRKMOHDGFGXLN-BQBZGAKWSA-N    		 OC(=O)[CH]1C[CH]1C(=O)c2ccc(Cl)c(Cl)c2;
    O=C(O)C2CC2C(=O)c1ccc(Cl)c(Cl)c1; c1cc(c
    (cc1C(=O)C2CC2C(=O)O)Cl)Cl; c1cc(c(cc1C(
    =O)[C@H]2C[C@@H]2C(=O)O)Cl)Cl; OC(=O)[C@
    H]1C[C@@H]1C(=O)c2ccc(Cl)c(Cl)c2    		 (1S,2S)-2-(3,4-dichlorobenzoyl)cyclopropanecarboxylic acid
    1779
    1HS    		 4 C5 H12 O4 S2 InChI=1S/C5H12O4S2/c1-5(6
    )4-10-2-3-11(7,8)9/h5-6H,
    2-4H2,1H3,(H,7,8,9)/t5-/m
    0/s1;
    QWNJCCLFGYAGRK-YFKPBYRVSA-N    		 O=S(=O)(O)CCSCC(O)C; CC(CSCCS(=O)(=O)O)O
    ; C[CH](O)CSCC[S](O)(=O)=O; C[C@@H](CSCC
    S(=O)(=O)O)O; C[C@H](O)CSCC[S](O)(=O)=O    		 2-{[(2S)-2-hydroxypropyl]sulfanyl}ethanesulfonic acid
    1780
    1HT    		 1 C38 H56 O13 InChI=1S/C38H56O13/c1-10-
    14-15-16-17-20-27(41)47-3
    2-30-29(23(6)31(32)48-34(
    43)22(5)13-4)33-38(51-28(
    42)19-12-3,37(9,45)35(44)
    49-33)25(46-26(40)18-11-2
    )21-36(30,8)50-24(7)39/h1
    3,25,30-33,45H,10-12,14-2
    1H2,1-9H3/t25-,30+,31-,32
    -,33-,36-,37+,38+/m0/s1;
    ARWTVHVQANENHV-XDRCOMTCSA-N    		 CCCCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=CC)C)C)
    C3C(C(CC2(C)OC(=O)C)OC(=O)CCC)(C(C(=O)O3
    )(C)O)OC(=O)CCC; CCCCCCCC(=O)O[CH]1[CH](
    OC(=O)C(C)=CC)C(=C2[CH]3OC(=O)[C](C)(O)[
    C]3(OC(=O)CCC)[CH](C[C](C)(OC(C)=O)[CH]1
    2)OC(=O)CCC)C; CCCCCCCC(=O)O[C@@H]1[C@@H
    ](OC(=O)\C(C)=C\C)C(=C2[C@@H]3OC(=O)[C@@
    ](C)(O)[C@@]3(OC(=O)CCC)[C@H](C[C@](C)(O
    C(C)=O)[C@@H]12)OC(=O)CCC)C; CCCCCCCC(=O
    )O[C@H]1[C@H]2C(=C([C@@H]1OC(=O)C(=CC)C)
    C)[C@H]3[C@]([C@H](C[C@]2(C)OC(=O)C)OC(=
    O)CCC)([C@](C(=O)O3)(C)O)OC(=O)CCC; O=C3
    OC2C1=C(C(OC(=O)/C(=C/C)C)C(OC(=O)CCCCCC
    C)C1C(OC(=O)C)(CC(OC(=O)CCC)C2(OC(=O)CCC
    )C3(O)C)C)C    		 (3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-3a,4-bis(butanoyloxy)-3-hydroxy-3,6,9-trimethyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-7-yl octanoate
    1781
    1HU
    CHEMBL348588
    ZINC000001995685    		 1 C11 H14 N2 InChI=1S/C11H14N2/c1-12-7
    -6-9-8-13-11-5-3-2-4-10(9
    )11/h2-5,8,12-13H,6-7H2,1
    H3;
    NCIKQJBVUNUXLW-UHFFFAOYSA-N    		 CNCCc1c[nH]c2ccccc12; CNCCc1c[nH]c2c1ccc
    c2; c1cccc2c1c(cn2)CCNC    		 2-(1H-indol-3-yl)-N-methylethanamine
    1782
    1HV
    ZINC000098207973    		 1 C25 H25 N5 O2 InChI=1S/C25H25N5O2/c1-27
    -24(31)18-11-13-20(14-12-
    18)30-22-6-3-2-5-21(22)23
    (29-30)17-7-9-19(10-8-17)
    25(32)28-16-4-15-26/h2-3,
    5-14H,4,15-16,26H2,1H3,(H
    ,27,31)(H,28,32);
    CGHZINICBUGRGZ-UHFFFAOYSA-N    		 O=C(NCCCN)c4ccc(c2nn(c1ccccc12)c3ccc(C(=
    O)NC)cc3)cc4; CNC(=O)c1ccc(cc1)n2c3ccccc
    3c(n2)c4ccc(cc4)C(=O)NCCCN; CNC(=O)c1ccc
    (cc1)n2nc(c3ccc(cc3)C(=O)NCCCN)c4ccccc24    		 4-(3-{4-[(3-aminopropyl)carbamoyl]phenyl}-1H-indazol-1-yl)-N-methylbenzamide
    1783
    1HW
    ZINC000095921335    		 2 C21 H18 F4 N2 O4 InChI=1S/C21H18F4N2O4/c1-
    30-13-5-2-11-3-6-14-19(15
    (11)9-13)26-27(18(29)10-2
    8)20(14)12-4-7-17(16(22)8
    -12)31-21(23,24)25/h2,4-5
    ,7-9,14,20,28H,3,6,10H2,1
    H3/t14-,20-/m1/s1;
    RPGVJSZQQKMKSB-JLTOFOAXSA-N    		 COc1ccc2CC[C@H]3[C@H](N(N=C3c2c1)C(=O)CO
    )c4ccc(OC(F)(F)F)c(F)c4; COc1ccc2c(c1)C3
    =NN(C(C3CC2)c4ccc(c(c4)F)OC(F)(F)F)C(=O)
    CO; FC(F)(F)Oc1ccc(cc1F)C4N(N=C3c2c(ccc(
    OC)c2)CCC34)C(=O)CO; COc1ccc2CC[CH]3[CH]
    (N(N=C3c2c1)C(=O)CO)c4ccc(OC(F)(F)F)c(F)
    c4; COc1ccc2c(c1)C3=NN([C@@H]([C@@H]3CC2
    )c4ccc(c(c4)F)OC(F)(F)F)C(=O)CO    		 1-{(3S,3aS)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-methoxy-3,3a,4,5-tetrahydro-2H-benzo[g]indazol-2-yl}-2-hydroxyethanone
    1784
    1HX
    CHEMBL259796
    ZINC000029047963    		 2 C15 H13 Cl F N3 O InChI=1S/C15H13ClFN3O/c1-
    9(14-11(16)4-3-5-12(14)17
    )19-15(21)13-7-6-10(8-18)
    20(13)2/h3-7,9H,1-2H3,(H,
    19,21)/t9-/m0/s1;
    OVRPUVGBRNDNAS-VIFPVBQESA-N    		 C[C@H](NC(=O)c1ccc(C#N)n1C)c2c(F)cccc2Cl
    ; C[C@@H](c1c(cccc1Cl)F)NC(=O)c2ccc(n2C)
    C#N; O=C(c1ccc(C#N)n1C)NC(c2c(F)cccc2Cl)
    C; CC(c1c(cccc1Cl)F)NC(=O)c2ccc(n2C)C#N;
    C[CH](NC(=O)c1ccc(C#N)n1C)c2c(F)cccc2Cl    		 N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-methyl-1H-pyrrole-2-carboxamide
    1785
    1HZ
    ZINC000095920671    		 2 C18 H22 N6 O7 S InChI=1S/C18H22N6O7S/c19-
    16-12-17(21-7-20-16)24(8-
    22-12)18-15(28)14(27)11(3
    1-18)6-23-32(29,30)5-4-9-
    2-1-3-10(25)13(9)26/h1-3,
    7-8,11,14-15,18,23,25-28H
    ,4-6H2,(H2,19,20,21)/t11-
    ,14-,15-,18-/m1/s1;
    JESVQFVPCGDKBX-XKLVTHTNSA-N    		 c1cc(c(c(c1)O)O)CCS(=O)(=O)NC[C@@H]2[C@H
    ]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O; O=
    S(=O)(NCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)CC
    c4cccc(O)c4O; Nc1ncnc2n(cnc12)[CH]3O[CH]
    (CN[S](=O)(=O)CCc4cccc(O)c4O)[CH](O)[CH]
    3O; c1cc(c(c(c1)O)O)CCS(=O)(=O)NCC2C(C(C
    (O2)n3cnc4c3ncnc4N)O)O; Nc1ncnc2n(cnc12)
    [C@@H]3O[C@H](CN[S](=O)(=O)CCc4cccc(O)c4
    O)[C@@H](O)[C@H]3O    		 5'-deoxy-5'-({[2-(2,3-dihydroxyphenyl)ethyl]sulfonyl}amino)adenosine
    1786
    1I0
    CHEMBL3647052    		 2 C28 H32 Cl N7 O3 InChI=1S/C28H32ClN7O3/c1-
    16-5-7-17(8-6-16)15-36-25
    -20(32-27(36)35-9-10-38-2
    3-4-2-3-22(23)35)12-21(26
    -33-28(37)39-34-26)31-24(
    25)18-11-19(29)14-30-13-1
    8/h11-14,16-17,22-23H,2-1
    0,15H2,1H3,(H,33,34,37)/t
    16-,17-,22-,23-/m1/s1;
    FDBWTMMKIZGUEZ-IEGYKGNPSA-N    		 CC1CCC(CC1)Cn2c3c(cc(nc3c4cc(cnc4)Cl)C5=
    NOC(=O)N5)nc2N6CCO[C@H]7[C@H]6CCC7; C[C@
    @H]1CC[C@H](CC1)Cn2c(nc3cc(nc(c4cncc(Cl)
    c4)c23)C5=NOC(=O)N5)N6CCO[C@@H]7CCC[C@@H
    ]67; C[CH]1CC[CH](CC1)Cn2c(nc3cc(nc(c4cn
    cc(Cl)c4)c23)C5=NOC(=O)N5)N6CCO[CH]7CCC[
    CH]67; CC1CCC(CC1)Cn2c3c(cc(nc3c4cc(cnc4
    )Cl)C5=NOC(=O)N5)nc2N6CCOC7C6CCC7; CC1CC
    C(CC1)Cn1c2c(nc(cc2nc1N1CCOC2CCCC21)C=1N
    C(=O)ON=1)c1cc(Cl)cnc1    		 3-[4-(5-chloropyridin-3-yl)-2-[(4aR,7aR)-hexahydrocyclopenta[b][1,4]oxazin-4(4aH)-yl]-3-{[(1r,4R)-4-methylcyclohexyl]methyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one
    1787
    1I1
    CHEMBL4860817    		 1 C10 H16 N7 O5 P InChI=1S/C10H16N7O5P/c11-
    8-7-9(14-4-13-8)17(5-15-7
    )2-1-12-6(3-18)10(19)16-2
    3(20,21)22/h4-6,12,18H,1-
    3H2,(H2,11,13,14)(H3,16,1
    9,20,21,22)/t6-/m0/s1;
    HTTMPVFKQATMIS-LURJTMIESA-N    		 c1nc(c2c(n1)n(cn2)CCNC(CO)C(=O)NP(=O)(O)
    O)N; Nc1ncnc2n(CCN[C@@H](CO)C(=O)N[P](O)
    (O)=O)cnc12; Nc1ncnc2n(CCN[CH](CO)C(=O)N
    [P](O)(O)=O)cnc12; c1nc(c2c(n1)n(cn2)CCN
    [C@@H](CO)C(=O)NP(=O)(O)O)N    		 ((2-(6-amino-9H-purin-9-yl)ethyl)-L-seryl)phosphoramidic acid
    1788
    1I2    		 1 C29 H31 Cl F2 N4 O InChI=1S/C29H31ClF2N4O/c1
    -16-26(29(37)34-9-8-33-27
    -20-11-17-10-18(13-20)14-
    21(27)12-17)35-36(25-7-6-
    23(31)15-24(25)32)28(16)1
    9-2-4-22(30)5-3-19/h2-7,1
    5,17-18,20-21,27,33H,8-14
    H2,1H3,(H,34,37)/t17-,18+
    ,20-,21+,27-;
    HCEMTEUNKPHHGT-MXLKCDAXSA-N    		 Cc1c(n(nc1C(=O)NCCNC2C3CC4CC(C3)CC2C4)c5
    ccc(cc5F)F)c6ccc(cc6)Cl; Cc1c(nn(c2ccc(F
    )cc2F)c1c3ccc(Cl)cc3)C(=O)NCCNC4C5CC6CC(
    C5)CC4C6    		 N-[2-(2-adamantylamino)ethyl]-1-[2,4-bis(fluoranyl)phenyl]-5-(4-chlorophenyl)-4-methyl-pyrazole-3-carboxamide
    1789
    1I3    		 1 C26 H31 Cl N6 O3 InChI=1S/C26H31ClN6O3/c1-
    14-5-7-17(8-6-14)16(3)33-
    23-20(30-25(33)15(2)13-35
    -4)10-21(24-31-26(34)36-3
    2-24)29-22(23)18-9-19(27)
    12-28-11-18/h9-12,14-17H,
    5-8,13H2,1-4H3,(H,31,32,3
    4)/t14-,15-,16-,17-/m1/s1;
    BOHJWRUCGNOBMS-QBPKDAKJSA-N    		 CC1CCC(CC1)[C@@H](C)n2c3c(cc(nc3c4cc(cnc
    4)Cl)C5=NOC(=O)N5)nc2[C@H](C)COC; COC[CH
    ](C)c1nc2cc(nc(c3cncc(Cl)c3)c2n1[CH](C)[
    CH]4CC[CH](C)CC4)C5=NOC(=O)N5; COC[C@@H]
    (C)c1nc2cc(nc(c3cncc(Cl)c3)c2n1[C@H](C)[
    C@@H]4CC[C@@H](C)CC4)C5=NOC(=O)N5; CC(CO
    C)c1nc2cc(nc(c2n1C(C)C1CCC(C)CC1)c1cc(Cl
    )cnc1)C=1NC(=O)ON=1; CC1CCC(CC1)C(C)n2c3
    c(cc(nc3c4cc(cnc4)Cl)C5=NOC(=O)N5)nc2C(C
    )COC    		 3-[4-(5-chloropyridin-3-yl)-2-[(2S)-1-methoxypropan-2-yl]-3-{(1R)-1-[(1r,4R)-4-methylcyclohexyl]ethyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one
    1790
    1I4
    CHEMBL4870101    		 1 C12 H19 N6 O5 P InChI=1S/C12H19N6O5P/c1-8
    (17(5-9(19)20)2-3-24(21,2
    2)23)4-18-7-16-10-11(13)1
    4-6-15-12(10)18/h6-8H,2-5
    H2,1H3,(H,19,20)(H2,13,14
    ,15)(H2,21,22,23)/t8-/m1/
    s1;
    KATXUXXXPKCCGG-MRVPVSSYSA-N    		 C[C@H](Cn1cnc2c(N)ncnc12)N(CC[P](O)(O)=O
    )CC(O)=O; C[CH](Cn1cnc2c(N)ncnc12)N(CC[P
    ](O)(O)=O)CC(O)=O; CC(Cn1cnc2c1ncnc2N)N(
    CCP(=O)(O)O)CC(=O)O; C[C@H](Cn1cnc2c1ncn
    c2N)N(CCP(=O)(O)O)CC(=O)O    		 (R)-N-(1-(6-amino-9H-purin-9-yl)propan-2-yl)-N-(2-phosphonoethyl)glycine
    1791
    1I6    		 4 C25 H28 Cl N O5 InChI=1S/C25H28ClNO5/c1-3
    1-21-5-3-4-19(14-21)17-27
    -12-10-25(11-13-27,16-18-
    6-8-20(26)9-7-18)23(29)15
    -22(28)24(30)32-2/h3-9,14
    -15,28H,10-13,16-17H2,1-2
    H3/b22-15-;
    IXSRRBIOQJQPCE-JCMHNJIXSA-N    		 COc1cccc(c1)CN2CCC(CC2)(Cc3ccc(cc3)Cl)C(
    =O)/C=C(/C(=O)OC)\O; COC(=O)\C(O)=C\C(=O
    )C1(CCN(CC1)Cc2cccc(OC)c2)Cc3ccc(Cl)cc3;
    COC(=O)C(O)=CC(=O)C1(CCN(CC1)Cc2cccc(OC
    )c2)Cc3ccc(Cl)cc3; COc1cccc(c1)CN2CCC(CC
    2)(Cc3ccc(cc3)Cl)C(=O)C=C(C(=O)OC)O    		 methyl (Z)-4-(4-(4-chlorobenzyl)-1-(3-methoxybenzyl)piperidin-4-yl)-2-hydroxy-4-oxobut-2-enoate
    1792
    1I7
    CHEMBL5282909
    ZINC000165019779    		 1 C41 H46 N10 O8 S InChI=1S/C41H46N10O8S/c1-
    6-26-37(55)46-22(3)41(58)
    51(4)19-34(53)45-21(2)40-
    50-31(20-60-40)39(57)49-3
    0(14-23-16-42-27-11-8-7-1
    0-25(23)27)38(56)48-29(36
    (54)44-18-33(52)47-26)15-
    24-17-43-28-12-9-13-32(59
    -5)35(24)28/h7-13,16-17,2
    0-21,26,29-30,42-43H,3,6,
    14-15,18-19H2,1-2,4-5H3,(
    H,44,54)(H,45,53)(H,46,55
    )(H,47,52)(H,48,56)(H,49,
    57)/t21-,26-,29+,30+/m1/s
    1;
    OVJDNZFLEREPKG-VPMCBBNJSA-N    		 CC[CH]1NC(=O)CNC(=O)[CH](Cc2c[nH]c3cccc(
    OC)c23)NC(=O)[CH](Cc4c[nH]c5ccccc45)NC(=
    O)c6csc(n6)[CH](C)NC(=O)CN(C)C(=O)C(=C)N
    C1=O; CCC1C(=O)NC(=C)C(=O)N(CC(=O)NC(c2n
    c(cs2)C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)Cc3
    c[nH]c4c3c(ccc4)OC)Cc5c[nH]c6c5cccc6)C)C
    ; CC[C@@H]1C(=O)NC(=C)C(=O)N(CC(=O)N[C@@
    H](c2nc(cs2)C(=O)N[C@H](C(=O)N[C@H](C(=O
    )NCC(=O)N1)Cc3c[nH]c4c3c(ccc4)OC)Cc5c[nH
    ]c6c5cccc6)C)C; CC[C@H]1NC(=O)CNC(=O)[C@
    H](Cc2c[nH]c3cccc(OC)c23)NC(=O)[C@H](Cc4
    c[nH]c5ccccc45)NC(=O)c6csc(n6)[C@@H](C)N
    C(=O)CN(C)C(=O)C(=C)NC1=O    		 Argyrin B;
    (4S,7S,13R,22R)-13-ethyl-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-18,22-dimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone
    1793
    1I8
    CHEMBL339053
    ZINC000036269777    		 1 C33 H41 Cl N6 O2 InChI=1S/C33H41ClN6O2/c34
    -28-12-10-24(11-13-28)18-
    30(38-31(41)29-19-25-6-4-
    5-7-26(25)20-36-29)32(42)
    39-16-14-33(15-17-39,21-4
    0-23-35-22-37-40)27-8-2-1
    -3-9-27/h4-7,10-13,22-23,
    27,29-30,36H,1-3,8-9,14-2
    1H2,(H,38,41)/t29-,30-/m1
    /s1;
    HLCHESOMJVGDSJ-LOYHVIPDSA-N    		 c1ccc2c(c1)C[C@@H](NC2)C(=O)N[C@H](Cc3cc
    c(cc3)Cl)C(=O)N4CCC(CC4)(Cn5cncn5)C6CCCC
    C6; c1ccc2c(c1)CC(NC2)C(=O)NC(Cc3ccc(cc3
    )Cl)C(=O)N4CCC(CC4)(Cn5cncn5)C6CCCCC6; C
    lc1ccc(C[CH](NC(=O)[CH]2Cc3ccccc3CN2)C(=
    O)N4CCC(CC4)(Cn5cncn5)C6CCCCC6)cc1; Clc1
    ccc(C[C@@H](NC(=O)[C@H]2Cc3ccccc3CN2)C(=
    O)N4CCC(CC4)(Cn5cncn5)C6CCCCC6)cc1    		 (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxidanylidene-propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
    1794
    1I9
    CHEMBL5089893    		 1 C28 H33 Cl N6 O3 InChI=1S/C28H33ClN6O3/c1-
    4-37-25(18-9-10-18)27-32-
    21-12-22(26-33-28(36)38-3
    4-26)31-23(19-11-20(29)14
    -30-13-19)24(21)35(27)16(
    3)17-7-5-15(2)6-8-17/h11-
    18,25H,4-10H2,1-3H3,(H,33
    ,34,36)/t15-,16-,17-,25-/
    m1/s1;
    PJGMHURMTNPVFZ-TYPDQXGPSA-N    		 CC1CCC(CC1)C(C)n1c2c(nc(cc2nc1C(OCC)C1CC
    1)C=1NC(=O)ON=1)c1cc(Cl)cnc1; CCO[C@@H](
    c1nc2cc(nc(c2n1[C@H](C)C3CCC(CC3)C)c4cc(
    cnc4)Cl)C5=NOC(=O)N5)C6CC6; CCO[CH](C1CC
    1)c2nc3cc(nc(c4cncc(Cl)c4)c3n2[CH](C)[CH
    ]5CC[CH](C)CC5)C6=NOC(=O)N6; CCO[C@H](C1
    CC1)c2nc3cc(nc(c4cncc(Cl)c4)c3n2[C@H](C)
    [C@H]5CC[C@H](C)CC5)C6=NOC(=O)N6; CCOC(c
    1nc2cc(nc(c2n1C(C)C3CCC(CC3)C)c4cc(cnc4)
    Cl)C5=NOC(=O)N5)C6CC6    		 3-[4-(5-chloropyridin-3-yl)-2-[(R)-cyclopropyl(ethoxy)methyl]-3-{(1R)-1-[(1r,4R)-4-methylcyclohexyl]ethyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one
    1795
    1IA
    CHEMBL4859123    		 1 C10 H15 N6 O5 P InChI=1S/C10H15N6O5P/c11-
    8-7-9(14-4-13-8)16(5-15-7
    )2-1-12-6(10(17)18)3-22(1
    9,20)21/h4-6,12H,1-3H2,(H
    ,17,18)(H2,11,13,14)(H2,1
    9,20,21)/t6-/m0/s1;
    RZABPFHILMTNTM-LURJTMIESA-N    		 Nc1ncnc2n(CCN[CH](C[P](O)(O)=O)C(O)=O)cn
    c12; Nc1ncnc2n(CCN[C@@H](C[P](O)(O)=O)C(
    O)=O)cnc12; c1nc(c2c(n1)n(cn2)CCNC(CP(=O
    )(O)O)C(=O)O)N; c1nc(c2c(n1)n(cn2)CCN[C@
    @H](CP(=O)(O)O)C(=O)O)N    		 (2~{R})-2-[2-(6-aminopurin-9-yl)ethylamino]-3-phosphono-propanoic acid
    1796
    1IB
    CHEMBL2151197
    DB12201
    ZINC000100001877    		 1 C18 H24 F2 N2 O InChI=1S/C18H24F2N2O/c1-2
    -21-17(23)14-10-18(20,11-
    14)15-6-5-13(16(19)9-15)1
    2-22-7-3-4-8-22/h5-6,9,14
    H,2-4,7-8,10-12H2,1H3,(H,
    21,23)/t14-,18-;
    SXMBKHYDZOCBMT-PPUGGXLSSA-N    		 CCNC(=O)[C@@H]1C[C@@](F)(C1)c2ccc(CN3CCC
    C3)c(F)c2; CCNC(=O)C1CC(C1)(c2ccc(c(c2)F
    )CN3CCCC3)F; CCNC(=O)[CH]1C[C](F)(C1)c2c
    cc(CN3CCCC3)c(F)c2    		 N-ethyl-3-fluoranyl-3-[3-fluoranyl-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutane-1-carboxamide
    1797
    1IC    		 0 C11 H21 N O4 InChI=1S/C11H21NO4/c1-2-3
    -4-5-6-7-10(13)16-8-9(12)
    11(14)15/h9H,2-8,12H2,1H3
    ,(H,14,15)/t9-/m1/s1;
    QQWGFKGHHSBYPK-SECBINFHSA-N    		 CCCCCCCC(=O)OCC(C(=O)O)N; OC(=O)C(N)COC(
    =O)CCCCCCC; CCCCCCCC(=O)OC[C@@H](N)C(O)=
    O; CCCCCCCC(=O)OC[C@H](C(=O)O)N; CCCCCCC
    C(=O)OC[CH](N)C(O)=O    		 O-octanoyl-D-serine
    1798
    1IE    		 7 C19 H16 N2 S InChI=1S/C19H16N2S/c1-22-
    14-7-4-6-13(12-14)20-19-1
    5-8-2-3-10-17(15)21-18-11
    -5-9-16(18)19/h2-12,20-21
    H,1H3;
    ZMQQEACDZCVCPK-UHFFFAOYSA-N    		 CSc1cccc(Nc2c3ccccc3[nH]c4cccc24)c1; CSc
    1cccc(c1)Nc2c3ccccc3[nH]c-4cccc24    		 ~{N}-(3-methylsulfanylphenyl)-4~{H}-cyclopenta[b]quinolin-9-amine
    1799
    1IF    		 1 C21 H14 F3 N3 O InChI=1S/C21H14F3N3O/c22-
    21(23,24)17-5-2-6-18(12-1
    7)27-20(28)16-4-1-3-14(11
    -16)7-8-15-9-10-19(25)26-
    13-15/h1-6,9-13H,(H2,25,2
    6)(H,27,28);
    MWTXIEKNSGTHCF-UHFFFAOYSA-N    		 Nc1ccc(cn1)C#Cc2cccc(c2)C(=O)Nc3cccc(c3)
    C(F)(F)F; c1cc(cc(c1)C(=O)Nc2cccc(c2)C(F
    )(F)F)C#Cc3ccc(nc3)N; Nc1ccc(C#Cc2cccc(c
    2)C(=O)Nc2cc(ccc2)C(F)(F)F)cn1    		 3-[(6-aminopyridin-3-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide
    1800
    1IG
    DB06899
    ZINC000038191917    		 2 C20 H26 N6 O2 S InChI=1S/C20H26N6O2S/c1-5
    -13-16(17(21)25-19(22)24-
    13)12-6-7-15-14(10-12)26(
    9-8-23-11(2)27)18(28)20(3
    ,4)29-15/h6-7,10H,5,8-9H2
    ,1-4H3,(H,23,27)(H4,21,22
    ,24,25);
    RMEVNJZCKDVVND-UHFFFAOYSA-N    		 CCc1nc(N)nc(N)c1c2ccc3SC(C)(C)C(=O)N(CCN
    C(C)=O)c3c2; O=C(NCCN1c3c(SC(C1=O)(C)C)c
    cc(c2c(nc(nc2N)N)CC)c3)C; CCc1c(c(nc(n1)
    N)N)c2ccc3c(c2)N(C(=O)C(S3)(C)C)CCNC(=O)
    C    		 N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOTHIAZIN-4-YL]ETHYL}ACETAMIDE
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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