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  • The 3-letter Ligand ID follows the Chemical Component Dictionary (CCD) used by the PDB database. When availble, the Ligand ID from ChEMBL, DrugBank, and ZINC databases are also listed in the form of CHEMBL*, DB*, and ZINC*, respectively. Click on the Ligand ID to view the ligand at RCSB PDB, ChEMBL, DrugBank or ZINC.
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  • If multiple SMILES strings exists for the same ligand, different SMILES are separated by semicolon ";".

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    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    41601
    T1F    		 2 C40 H45 N7 O4 InChI=1S/C40H45N7O4/c1-25
    -14-16-27(17-15-25)35(31-
    23-47(29-10-5-6-11-29)43-
    34(31)30-12-7-4-9-26(30)2
    )45-22-8-13-32(37(45)49)4
    6-24-33(44(3)39(46)51)36(
    48)42-40-20-18-28(19-21-4
    0)41-38(40)50/h4,7-9,12-1
    7,22-23,28-29,33,35H,5-6,
    10-11,18-21,24H2,1-3H3,(H
    ,41,50)(H,42,48)/t28-,33-
    ,35+,40-/m1/s1;
    GUMPNBZZBQKOPS-KFTXPEDNSA-N    		 CN1[CH](CN(C1=O)C2=CC=CN([CH](c3ccc(C)cc
    3)c4cn(nc4c5ccccc5C)C6CCCC6)C2=O)C(=O)NC
    78CCC(CC7)NC8=O; Cc1ccc(cc1)[C@@H](c2cn(
    nc2c3ccccc3C)C4CCCC4)N5C=CC=C(C5=O)N6C[C
    @@H](N(C6=O)C)C(=O)NC78CCC(CC7)NC8=O; Cc
    1ccc(cc1)C(c2cn(nc2c3ccccc3C)C4CCCC4)N5C
    =CC=C(C5=O)N6CC(N(C6=O)C)C(=O)NC78CCC(CC
    7)NC8=O; CN1[C@H](CN(C1=O)C2=CC=CN([C@@H
    ](c3ccc(C)cc3)c4cn(nc4c5ccccc5C)C6CCCC6)
    C2=O)C(=O)NC78CCC(CC7)NC8=O    		 (4R)-1-[1-[(S)-[1-cyclopentyl-3-(2-methylphenyl)pyrazol-4-yl]-(4-methylphenyl)methyl]-2-oxidanylidene-pyridin-3-yl]-3-methyl-2-oxidanylidene-N-(3-oxidanylidene-2-azabicyclo[2.2.2]octan-4-yl)imidazolidine-4-carboxamide
    41602
    T1G    		 2 C26 H40 N7 O18 P3 S InChI=1S/C26H44N7O18P3S/c
    1-13(14(2)34)25(39)55-8-7
    -28-16(35)5-6-29-23(38)20
    (37)26(3,4)10-48-54(45,46
    )51-53(43,44)47-9-15-19(5
    0-52(40,41)42)18(36)24(49
    -15)33-12-32-17-21(27)30-
    11-31-22(17)33/h11-15,18-
    20,24,34,36-37H,5-10H2,1-
    4H3,(H,28,35)(H,29,38)(H,
    43,44)(H,45,46)(H2,27,30,
    31)(H2,40,41,42)/p-4/t13-
    ,14-,15+,18+,19+,20-,24+/
    m0/s1;
    PEKYNTFSOBAABV-LQUDNSJZSA-J    		 C[C@@H]([C@H](C)O)C(=O)SCCNC(=O)CCNC(=O)
    [C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])O
    C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2nc
    nc3N)O)OP(=O)([O-])[O-])O; CC(C(C)O)C(=O
    )SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)([O-])
    OP(=O)([O-])OCC1C(C(C(O1)n2cnc3c2ncnc3N)
    O)OP(=O)([O-])[O-])O; C[CH](O)[CH](C)C(=
    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)ncnc
    23; C[C@H](O)[C@H](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    		 (2S,3S)-3-HYDROXY-2-METHYLBUTANOYL-COA
    41603
    T1H    		 1 C21 H30 N10 O InChI=1S/C21H30N10O/c1-22
    -21(23-2)26-15-6-8-31(9-7
    -15)13-19(32)24-11-14-4-5
    -16-17(10-14)28-20(27-16)
    18-12-25-29-30(18)3/h4-5,
    10,12,15H,6-9,11,13H2,1-3
    H3,(H,24,32)(H,27,28)(H2,
    22,23,26);
    XYBFHCJJYZWQNI-UHFFFAOYSA-N    		 CN/C(=N\C)/NC1CCN(CC1)CC(=O)NCc2ccc3c(c2
    )nc([nH]3)c4cnnn4C; CNC(=NC)NC1CCN(CC1)C
    C(=O)NCc2ccc3c(c2)nc([nH]3)c4cnnn4C; CNC
    (NC1CCN(CC1)CC(=O)NCc2ccc3[nH]c(nc3c2)c4
    cnnn4C)=NC    		 2-[4-[[(~{E})-~{N},~{N}'-dimethylcarbamimidoyl]amino]piperidin-1-yl]-~{N}-[[2-(3-methyl-1,2,3-triazol-4-yl)-1~{H}-benzimidazol-5-yl]methyl]ethanamide
    41604
    T1I
    CHEMBL3815102
    ZINC000000400271    		 1 C12 H10 O2 InChI=1S/C12H10O2/c13-11-
    5-1-3-9(7-11)10-4-2-6-12(
    14)8-10/h1-8,13-14H;
    VZQSBJKDSWXLKX-UHFFFAOYSA-N    		 c1cc(cc(c1)O)c2cccc(c2)O; Oc1cccc(c1)c2c
    ccc(O)c2; Oc1cc(ccc1)c1cc(O)ccc1    		 (1P)-[1,1'-biphenyl]-3,3'-diol;
    3,3'-Biphenol
    41605
    T1J
    ZINC000000285476    		 6 C14 H13 N3 O InChI=1S/C14H13N3O/c18-13
    -8-4-1-5-10(13)9-15-14-16
    -11-6-2-3-7-12(11)17-14/h
    1-8,18H,9H2,(H2,15,16,17);
    OCDMDLRMBVJKCG-UHFFFAOYSA-N    		 c3(NCc1c(O)cccc1)nc2ccccc2n3; c1ccc(c(c1
    )CNc2[nH]c3ccccc3n2)O; Oc1ccccc1CNc2[nH]
    c3ccccc3n2    		 2-{[(1H-benzimidazol-2-yl)amino]methyl}phenol
    41606
    T1K
    CHEMBL4763766    		 2 C15 H16 N4 O InChI=1S/C15H16N4O/c1-3-1
    8(2)14-10-12(11-6-4-5-7-1
    3(11)20)17-15-16-8-9-19(1
    4)15/h4-10,20H,3H2,1-2H3;
    SYAAVLGXDXOBNI-UHFFFAOYSA-N    		 CCN(C)c1cc(nc2nccn12)c3ccccc3O; CCN(C)c1
    cc(nc2n1ccn2)c3ccccc3O    		 2-[5-[ethyl(methyl)amino]imidazo[1,2-a]pyrimidin-7-yl]phenol
    41607
    T1L
    CHEMBL5598235    		 1 C24 H20 Cl N3 O4 S InChI=1S/C24H20ClN3O4S/c1
    -14-18(24(29)28-33(30,31)
    16-6-7-16)13-19(17-9-11-2
    7-23(14)17)15-5-8-20(25)2
    1(12-15)32-22-4-2-3-10-26
    -22/h2-5,8-13,16,27H,6-7H
    2,1H3,(H,28,29);
    AORICYPGAMGKBS-UHFFFAOYSA-N    		 Cc1c2[nH]ccc2c(cc1C(=O)N[S](=O)(=O)C3CC3
    )c4ccc(Cl)c(Oc5ccccn5)c4; Cc1c(cc(c2c1[n
    H]cc2)c3ccc(c(c3)Oc4ccccn4)Cl)C(=O)NS(=O
    )(=O)C5CC5    		 4-(4-chloranyl-3-pyridin-2-yloxy-phenyl)-~{N}-cyclopropylsulfonyl-7-methyl-1~{H}-indole-6-carboxamide
    41608
    T1M
    ZINC000107242045    		 1 C13 H19 N O InChI=1S/C13H19NO/c1-11-1
    3(15)8-5-9-14(11)10-12-6-
    3-2-4-7-12/h2-4,6-7,11,13
    ,15H,5,8-10H2,1H3/t11-,13
    +/m1/s1;
    ZFJGRVQFTNBLRP-YPMHNXCESA-N    		 C[C@@H]1[C@@H](O)CCCN1Cc2ccccc2; c2(CN1C
    (C)C(CCC1)O)ccccc2; C[CH]1[CH](O)CCCN1Cc
    2ccccc2; C[C@@H]1[C@H](CCCN1Cc2ccccc2)O;
    CC1C(CCCN1Cc2ccccc2)O    		 (2R,3R)-1-benzyl-2-methylpiperidin-3-ol
    41609
    T1N
    CHEMBL1236131
    ZINC000058638420    		 4 C14 H14 O2 S InChI=1S/C14H14O2S/c1-9(1
    4(15)16)10-3-4-12-8-13(17
    -2)6-5-11(12)7-10/h3-9H,1
    -2H3,(H,15,16)/t9-/m0/s1;
    DZFJDDMBLJXLJL-VIFPVBQESA-N    		 CSc1ccc2cc(ccc2c1)[C@H](C)C(O)=O; CC(c1c
    cc2cc(ccc2c1)SC)C(=O)O; CSc1ccc2cc(ccc2c
    1)[CH](C)C(O)=O; O=C(O)C(c1ccc2c(c1)ccc(
    SC)c2)C; C[C@@H](c1ccc2cc(ccc2c1)SC)C(=O
    )O    		 (2S)-2-[6-(methylsulfanyl)naphthalen-2-yl]propanoic acid
    41610
    T1O    		 6 C13 H21 N3 O3 S InChI=1S/C13H21N3O3S/c1-8
    (17)6-14-11(18)5-3-2-4-10
    -12-9(7-20-10)15-13(19)16
    -12/h9-10,12H,2-7H2,1H3,(
    H,14,18)(H2,15,16,19)/t9-
    ,10+,12-/m0/s1;
    NVGARBFYWDPYAF-UMNHJUIQSA-N    		 CC(=O)CNC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]
    12; CC(=O)CNC(=O)CCCC[C@H]1SC[C@@H]2NC(=
    O)N[C@H]12; CC(=O)CNC(=O)CCCCC1C2C(CS1)N
    C(=O)N2; CC(=O)CNC(=O)CCCC[C@@H]1[C@@H]2
    [C@H](CS1)NC(=O)N2; O=C2NC1C(SCC1N2)CCCC
    C(=O)NCC(=O)C    		 5-[(3aS,4R,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-(2-oxopropyl)pentanamide
    41611
    T1P
    DB03022
    ZINC000032304137    		 2 C13 H21 N4 O11 P InChI=1S/C13H21N4O11P/c18
    -5-7(20)9(21)6(19)4-17-10
    -8(11(22)15-12(23)14-10)1
    6(13(17)24)2-1-3-28-29(25
    ,26)27/h6-7,9,18-21H,1-5H
    2,(H2,25,26,27)(H2,14,15,
    22,23)/t6-,7-,9+/m1/s1;
    KPHFGOGGKPGLTM-BHNWBGBOSA-N    		 C(CN1C2=C(NC(=O)NC2=O)N(C1=O)C[C@H]([C@@
    H]([C@@H](CO)O)O)O)COP(=O)(O)O; OC[CH](O
    )[CH](O)[CH](O)CN1C(=O)N(CCCO[P](O)(O)=O
    )C2=C1NC(=O)NC2=O; OC[C@@H](O)[C@@H](O)[
    C@H](O)CN1C(=O)N(CCCO[P](O)(O)=O)C2=C1NC
    (=O)NC2=O; C(CN1C2=C(NC(=O)NC2=O)N(C1=O)
    CC(C(C(CO)O)O)O)COP(=O)(O)O; O=C1C2=C(NC
    (=O)N1)N(C(=O)N2CCCOP(=O)(O)O)CC(O)C(O)C
    (O)CO    		 3-{2,6,8-TRIOXO-9-[(2R,3S,4R)-2,3,4,5-TETRAHYDROXYPENTYL]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}PROPYL DIHYDROGEN PHOSPHATE
    41612
    T1Q
    CHEMBL2023498
    ZINC000084616404    		 2 C20 H23 F2 N5 O4 S InChI=1S/C20H23F2N5O4S/c1
    -3-9-32(30,31)26-15-6-5-1
    4(21)16(17(15)22)13-10-12
    -11-24-20(23-7-4-8-28)25-
    18(12)27(2)19(13)29/h5-6,
    10-11,26,28H,3-4,7-9H2,1-
    2H3,(H,23,24,25);
    HCWAUGCXCGOSNN-UHFFFAOYSA-N    		 CCC[S](=O)(=O)Nc1ccc(F)c(c1F)C2=Cc3cnc(N
    CCCO)nc3N(C)C2=O; CCCS(=O)(=O)Nc1ccc(c(c
    1F)C2=Cc3cnc(nc3N(C2=O)C)NCCCO)F; O=S(=O
    )(Nc3ccc(F)c(C2=Cc1c(nc(nc1)NCCCO)N(C2=O
    )C)c3F)CCC    		 N-(2,4-difluoro-3-{2-[(3-hydroxypropyl)amino]-8-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-6-yl}phenyl)propane-1-sulfonamide
    41613
    T1R    		 2 C30 H40 N2 O8 S InChI=1S/C30H40N2O8S/c1-1
    9(2)16-32(41(35,36)23-11-
    9-22(37-3)10-12-23)17-26(
    33)25(13-20-7-5-4-6-8-20)
    31-30(34)40-27-14-21-18-3
    8-29-24(21)15-28(27)39-29
    /h4-12,19,21,24-29,33H,13
    -18H2,1-3H3,(H,31,34)/t21
    -,24-,25+,26-,27-,28+,29-
    /m1/s1;
    NEABZPBSTVJYAP-HBDWHRTCSA-N    		 CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C
    @@H]2C[C@@H]3CO[C@H]4[C@@H]3C[C@@H]2O4)O
    )S(=O)(=O)c5ccc(cc5)OC; c1c(ccc(c1)OC)S(
    =O)(N(CC(C)C)CC(O)C(NC(OC3C4CC2C(OCC2C3)
    O4)=O)Cc5ccccc5)=O; CC(C)CN(CC(C(Cc1cccc
    c1)NC(=O)OC2CC3COC4C3CC2O4)O)S(=O)(=O)c5
    ccc(cc5)OC; COc1ccc(cc1)[S](=O)(=O)N(CC(
    C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)O[CH]3C
    [CH]4CO[CH]5O[CH]3C[CH]45; COc1ccc(cc1)[
    S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2cc
    ccc2)NC(=O)O[C@@H]3C[C@@H]4CO[C@@H]5O[C@
    H]3C[C@H]45    		 (1R,3aS,5R,6S,7aR)-octahydro-1,6-epoxy-2-benzofuran-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
    41614
    T1S
    ZINC000019633220    		 2 C11 H14 Cl N O InChI=1S/C11H14ClNO/c12-1
    1-3-1-2-10(8-11)9-13-4-6-
    14-7-5-13/h1-3,8H,4-7,9H2;
    NWMZWMSJQLEJTG-UHFFFAOYSA-N    		 Clc1cccc(CN2CCOCC2)c1; C1CN(CCO1)Cc2cccc
    (Cl)c2; c1cc(cc(c1)Cl)CN2CCOCC2    		 4-[(3-chlorophenyl)methyl]morpholine
    41615
    T1T    		 2 C17 H12 F3 N5 O S InChI=1S/C17H12F3N5OS/c18
    -17(19,20)16-10(6-22-25-1
    6)15-11-7-27(26)4-3-8(11)
    14-9-5-21-24-12(9)1-2-13(
    14)23-15/h1-2,5-6H,3-4,7H
    2,(H,21,24)(H,22,25)/t27-
    /m1/s1;
    UGLMDRPTTBWXIB-HHHXNRCGSA-N    		 FC(F)(F)c1[nH]ncc1c2nc3ccc4[nH]ncc4c3c5C
    C[S@@](=O)Cc25; FC(F)(F)c1[nH]ncc1c2nc3c
    cc4[nH]ncc4c3c5CC[S](=O)Cc25; c1cc2c(c3c
    1[nH]nc3)c4c(c(n2)c5cn[nH]c5C(F)(F)F)CS(
    =O)CC4    		 7-(3-(trifluoromethyl)-1H-pyrazol-4yl)-3,8,10,11-tetrahydropyrazolo[4,3-f]thiopyrano[3,4-c]quinoline 9-oxide
    41616
    T1U
    ZINC000000305703    		 3 C9 H10 N2 O InChI=1S/C9H10N2O/c1-11-8
    -5-3-2-4-7(8)10-9(11)6-12
    /h2-5,12H,6H2,1H3;
    SQRSIOZFPSFABI-UHFFFAOYSA-N    		 Cn1c(CO)nc2ccccc12; OCc1nc2ccccc2n1C; Cn
    1c2ccccc2nc1CO    		 (1-methyl-1H-benzimidazol-2-yl)methanol
    41617
    T1V
    ZINC000007308571    		 1 C10 H14 N2 O3 S2 InChI=1S/C10H14N2O3S2/c1-
    9(13)11-4-6-12(7-5-11)17(
    14,15)10-3-2-8-16-10/h2-3
    ,8H,4-7H2,1H3;
    YYXLVWKAHWXWTR-UHFFFAOYSA-N    		 CC(=O)N1CCN(CC1)S(=O)(=O)c2cccs2; N1(CCN
    (CC1)C(C)=O)S(c2cccs2)(=O)=O; CC(=O)N1CC
    N(CC1)[S](=O)(=O)c2sccc2    		 1-{4-[(thiophen-2-yl)sulfonyl]piperazin-1-yl}ethan-1-one
    41618
    T1W
    ZINC000000030267    		 1 C11 H20 N2 O2 InChI=1S/C11H20N2O2/c1-10
    -4-2-3-5-13(10)11(14)12-6
    -8-15-9-7-12/h10H,2-9H2,1
    H3/t10-/m0/s1;
    FLEIZTSEYWQEHP-JTQLQIEISA-N    		 C[C@H]1CCCCN1C(=O)N2CCOCC2; CC1CCCCN1C(=
    O)N2CCOCC2; C[CH]1CCCCN1C(=O)N2CCOCC2    		 [(2~{S})-2-methylpiperidin-1-yl]-morpholin-4-yl-methanone
    41619
    T1X    		 2 C30 H33 F2 N5 O5 S InChI=1S/C30H33F2N5O5S/c1
    -14(2)11-20(36-29(41)21-1
    3-16-22(42-3)8-7-18(32)24
    (16)34-21)28(40)35-19(12-
    15-9-10-33-27(15)39)26(38
    )30-37-25-17(31)5-4-6-23(
    25)43-30/h4-8,13-15,19-20
    ,26,34,38H,9-12H2,1-3H3,(
    H,33,39)(H,35,40)(H,36,41
    )/t15-,19-,20-,26-/m0/s1;
    UCQMGGDLMJSQEJ-LHXIGDLBSA-N    		 COc1ccc(F)c2[NH]c(cc12)C(=O)NC(CC(C)C)C(
    =O)NC(CC1CCNC1=O)C(O)c1nc2c(F)cccc2s1; C
    C(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O
    )[C@@H](c2nc3c(cccc3s2)F)O)NC(=O)c4cc5c(
    ccc(c5[nH]4)F)OC; COc1ccc(F)c2[nH]c(cc12
    )C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H
    ]3CCNC3=O)[C@H](O)c4sc5cccc(F)c5n4; CC(C
    )CC(C(=O)NC(CC1CCNC1=O)C(c2nc3c(cccc3s2)
    F)O)NC(=O)c4cc5c(ccc(c5[nH]4)F)OC; COc1c
    cc(F)c2[nH]c(cc12)C(=O)N[CH](CC(C)C)C(=O
    )N[CH](C[CH]3CCNC3=O)[CH](O)c4sc5cccc(F)
    c5n4    		 7-fluoro-N-[(2S)-1-({(1S,2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
    41620
    T1Y
    ZINC000012899778    		 1 C12 H15 F N2 O3 S InChI=1S/C12H15FN2O3S/c1-
    10(16)14-5-7-15(8-6-14)19
    (17,18)12-4-2-3-11(13)9-1
    2/h2-4,9H,5-8H2,1H3;
    XHJTYTNVOUGFFA-UHFFFAOYSA-N    		 CC(=O)N1CCN(CC1)S(=O)(=O)c2cccc(c2)F; CC
    (=O)N1CCN(CC1)[S](=O)(=O)c2cccc(F)c2; N2
    (CCN(S(c1cccc(c1)F)(=O)=O)CC2)C(=O)C    		 1-{4-[(3-fluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one
    41621
    T1Z
    CHEMBL1823290
    ZINC000001387965    		 1 C9 H7 Cl2 N3 O InChI=1S/C9H7Cl2N3O/c10-8
    -2-1-7(3-9(8)11)14-4-6(5-
    15)12-13-14/h1-4,15H,5H2;
    DMIRTDWEKUNBDX-UHFFFAOYSA-N    		 OCc1cn(nn1)c2ccc(Cl)c(Cl)c2; c1cc(c(cc1n
    2cc(nn2)CO)Cl)Cl    		 [1-(3,4-dichlorophenyl)-1,2,3-triazol-4-yl]methanol
    41622
    T20
    CHEMBL3735719
    ZINC000038400974    		 2 C26 H25 N5 O3 InChI=1S/C26H25N5O3/c32-2
    5(20-8-7-11-22(17-20)31(3
    3)34)28-26-27-23-16-19(18
    -29-14-5-2-6-15-29)12-13-
    24(23)30(26)21-9-3-1-4-10
    -21/h1,3-4,7-13,16-17H,2,
    5-6,14-15,18H2,(H,27,28,3
    2);
    IEOZVBDPTHRYGK-UHFFFAOYSA-N    		 c1ccc(cc1)n2c3ccc(cc3nc2NC(=O)c4cccc(c4)
    N(=O)=O)CN5CCCCC5; O=C(Nc1nc2cc(CN3CCCCC
    3)ccc2n1c4ccccc4)c5cccc(c5)[N](=O)=O; O=
    N(=O)c1cccc(c1)C(=O)Nc3nc4cc(ccc4n3c2ccc
    cc2)CN5CCCCC5    		 3-nitro-N-[1-phenyl-5-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl]benzamide
    41623
    T21
    ZINC000002531965    		 4 C14 H8 F3 N O2 InChI=1S/C14H8F3NO2/c15-1
    4(16,17)9-3-1-2-8(6-9)12-
    7-10-11(20-12)4-5-18-13(1
    0)19/h1-7H,(H,18,19);
    ICVXPLDIRPNIOG-UHFFFAOYSA-N    		 c1cc(cc(c1)C(F)(F)F)c2cc3c(o2)C=CNC3=O;
    C3=Cc2c(cc(c1cccc(C(F)(F)F)c1)o2)C(N3)=O
    ; FC(F)(F)c1cccc(c1)c2oc3C=CNC(=O)c3c2    		 2-[3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-4(5H)-one
    41624
    T22
    CHEMBL376359
    DB06203
    ZINC000014961096    		 4 C18 H21 N5 O2 InChI=1S/C18H21N5O2/c1-21
    -17(24)9-16(22-8-4-7-15(2
    0)12-22)23(18(21)25)11-14
    -6-3-2-5-13(14)10-19/h2-3
    ,5-6,9,15H,4,7-8,11-12,20
    H2,1H3/t15-/m1/s1;
    ZSBOMTDTBDDKMP-OAHLLOKOSA-N    		 N#Cc1ccccc1CN2C(=O)N(C(=O)C=C2N3CCCC(N)C
    3)C; CN1C(=O)C=C(N2CCC[CH](N)C2)N(Cc3ccc
    cc3C#N)C1=O; CN1C(=O)C=C(N(C1=O)Cc2ccccc
    2C#N)N3CCCC(C3)N; CN1C(=O)C=C(N2CCC[C@@H
    ](N)C2)N(Cc3ccccc3C#N)C1=O; CN1C(=O)C=C(
    N(C1=O)Cc2ccccc2C#N)N3CCC[C@H](C3)N    		 2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl}methyl)benzonitrile;
    Alogliptin
    41625
    T23
    DB03249
    ZINC000058650359    		 0 C12 H19 N2 O8 P InChI=1S/C12H19N2O8P/c1-6
    -4-14(12(16)13-10(6)15)11
    -9(20-3)7(2)8(22-11)5-21-
    23(17,18)19/h4,7-9,11H,5H
    2,1-3H3,(H,13,15,16)(H2,1
    7,18,19)/t7-,8-,9-,11-/m1
    /s1;
    MCXXETKRWYMFCI-TURQNECASA-N    		 C[C@@H]1[C@H](O[C@H]([C@@H]1OC)N2C=C(C(=
    O)NC2=O)C)COP(=O)(O)O; O=C1NC(=O)N(C=C1C
    )C2OC(C(C2OC)C)COP(=O)(O)O; CC1C(OC(C1OC
    )N2C=C(C(=O)NC2=O)C)COP(=O)(O)O; CO[CH]1
    [CH](C)[CH](CO[P](O)(O)=O)O[CH]1N2C=C(C)
    C(=O)NC2=O; CO[C@@H]1[C@H](C)[C@@H](CO[P
    ](O)(O)=O)O[C@H]1N2C=C(C)C(=O)NC2=O    		 2'-O-METHYL-3'-METHYL-3'-DEOXY-ARABINOFURANOSYL-THYMINE-5'-PHOSPHATE
    41626
    T24
    ZINC000034961834    		 1 C18 H30 O3 InChI=1S/C18H30O3/c1-2-3-
    11-14-17(19)15-12-9-7-5-4
    -6-8-10-13-16-18(20)21/h3
    ,7,9,11-12,15,17,19H,2,4-
    6,8,10,13-14,16H2,1H3,(H,
    20,21)/b9-7-,11-3-,15-12+
    /t17-/m0/s1;
    KLLGGGQNRTVBSU-FQSPHKRJSA-N    		 O=C(O)CCCCCCC/C=C\C=C\C(O)C\C=C/CC; CCC=
    CCC(C=CC=CCCCCCCCC(=O)O)O; CC\C=C/C[C@@H
    ](\C=C\C=C/CCCCCCCC(=O)O)O; CCC=CC[CH](O
    )C=CC=CCCCCCCCC(O)=O; CC\C=C/C[C@H](O)/C
    =C/C=C\CCCCCCCC(O)=O    		 (9Z,11E,13S,15Z)-13-hydroxyoctadeca-9,11,15-trienoic acid
    41627
    T25
    ZINC000004097549    		 4 C18 H32 O3 InChI=1S/C18H32O3/c1-2-3-
    10-13-16-17(21-16)14-11-8
    -6-4-5-7-9-12-15-18(19)20
    /h8,11,16-17H,2-7,9-10,12
    -15H2,1H3,(H,19,20)/b11-8
    -/t16-,17+/m0/s1;
    CCPPLLJZDQAOHD-BEBBCNLGSA-N    		 O=C(O)CCCCCCC/C=C\CC1OC1CCCCC; CCCCC[C@@
    H]1O[C@@H]1C\C=C/CCCCCCCC(O)=O; CCCCC[CH
    ]1O[CH]1CC=CCCCCCCCC(O)=O; CCCCCC1C(O1)C
    C=CCCCCCCCC(=O)O; CCCCC[C@H]1[C@H](O1)C\
    C=C/CCCCCCCC(=O)O    		 (9Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoic acid;
    12R,13S-epoxy-9(Z)-octadecenoic acid
    41628
    T26
    CHEMBL2151317
    ZINC000095573622    		 1 C23 H21 N3 O6 S2 InChI=1S/C23H21N3O6S2/c27
    -19(28)9-8-17(22(31)32)25
    -20(29)15-2-1-3-16(11-15)
    24-12-14-6-4-13(5-7-14)10
    -18-21(30)26-23(33)34-18/
    h1-7,10-11,17,24H,8-9,12H
    2,(H,25,29)(H,27,28)(H,31
    ,32)(H,26,30,33)/b18-10-/
    t17-/m1/s1;
    ZDOPULPHJIBVJX-RMFUMNGISA-N    		 OC(=O)CC[CH](NC(=O)c1cccc(NCc2ccc(cc2)C=
    C3SC(=S)NC3=O)c1)C(O)=O; c1cc(cc(c1)NCc2
    ccc(cc2)\C=C/3\C(=O)NC(=S)S3)C(=O)N[C@H]
    (CCC(=O)O)C(=O)O; c1cc(cc(c1)NCc2ccc(cc2
    )C=C3C(=O)NC(=S)S3)C(=O)NC(CCC(=O)O)C(=O
    )O; OC(=O)CC[C@@H](NC(=O)c1cccc(NCc2ccc(
    cc2)\C=C3/SC(=S)NC3=O)c1)C(O)=O    		 (2R)-2-[[3-[[4-[(Z)-(4-OXO-2-SULFANYLIDENE-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]PHENYL]METHYLAMINO]PHENYL]CARBONYLAMINO]PENTANEDIOIC ACID
    41629
    T27
    CHEMBL175691
    DB08864
    ZINC000001554274    		 31 C22 H18 N6 InChI=1S/C22H18N6/c1-15-1
    2-18(4-3-10-23)13-16(2)21
    (15)27-20-9-11-25-22(28-2
    0)26-19-7-5-17(14-24)6-8-
    19/h3-9,11-13H,1-2H3,(H2,
    25,26,27,28)/b4-3+;
    YIBOMRUWOWDFLG-ONEGZZNKSA-N    		 Cc1cc(C=CC#N)cc(C)c1Nc2ccnc(Nc3ccc(cc3)C
    #N)n2; N#C\C=C\c1cc(c(c(c1)C)Nc2nc(ncc2)
    Nc3ccc(C#N)cc3)C; Cc1cc(cc(c1Nc2ccnc(n2)
    Nc3ccc(cc3)C#N)C)/C=C/C#N; Cc1cc(/C=C/C#
    N)cc(C)c1Nc2ccnc(Nc3ccc(cc3)C#N)n2; Cc1c
    c(cc(c1Nc2ccnc(n2)Nc3ccc(cc3)C#N)C)C=CC#
    N    		 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile;
    Rilpivirine
    41630
    T28
    CHEMBL2334583
    ZINC000095592824    		 2 C15 H13 Br N4 InChI=1S/C15H13BrN4/c16-9
    -4-5-11-10(6-9)13-12(19-1
    1)3-1-2-8-7-18-15(17)20-1
    4(8)13/h4-7,19H,1-3H2,(H2
    ,17,18,20);
    MEOWHQIIZUZBTO-UHFFFAOYSA-N    		 Brc3cc4c2c1nc(ncc1CCCc2nc4cc3)N; c1cc2c(
    cc1Br)c-3c([nH]2)CCCc4c3nc(nc4)N; Nc1ncc
    2CCCc3[nH]c4ccc(Br)cc4c3c2n1    		 11-bromo-5,6,7,8-tetrahydropyrimido[4',5':3,4]cyclohepta[1,2-b]indol-2-amine
    41631
    T29
    ZINC000195751183    		 1 C22 H34 B N5 O5 S InChI=1S/C22H34BN5O5S/c1-
    2-19(29)26-16(14-15-8-4-3
    -5-9-15)21(31)28-12-6-10-
    17(28)20(30)27-18(23(32)3
    3)11-7-13-34-22(24)25/h3-
    5,8-9,16-18,32-33H,2,6-7,
    10-14H2,1H3,(H3,24,25)(H,
    26,29)(H,27,30)/t16-,17+,
    18+/m1/s1;
    IRTXHWTZQUYIAV-SQNIBIBYSA-N    		 B(C(CCCSC(=N)N)NC(=O)C1CCCN1C(=O)C(Cc2cc
    ccc2)NC(=O)CC)(O)O; B([C@H](CCCSC(=N)N)N
    C(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc2ccccc2)N
    C(=O)CC)(O)O; CCC(=O)N[CH](Cc1ccccc1)C(=
    O)N2CCC[CH]2C(=O)N[CH](CCCSC(N)=N)B(O)O;
    CCC(=O)N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]
    2C(=O)N[C@@H](CCCSC(N)=N)B(O)O; O=C(NC(B
    (O)O)CCCSC(=[N@H])N)C2N(C(=O)C(NC(=O)CC)
    Cc1ccccc1)CCC2    		 TRI166 (BIFUNCTIONAL BORONATE INHIBITOR)
    41632
    T2A
    CHEMBL519715
    ZINC000006716390    		 2 C21 H21 N5 O3 InChI=1S/C21H21N5O3/c1-13
    -16-12-22-21(25-26(16)20(
    23-13)14-8-6-5-7-9-14)24-
    15-10-17(27-2)19(29-4)18(
    11-15)28-3/h5-12H,1-4H3,(
    H,24,25);
    HOOQLZPFGONGJY-UHFFFAOYSA-N    		 COc1cc(Nc2ncc3n(n2)c(nc3C)c4ccccc4)cc(OC
    )c1OC; Cc1c2cnc(nn2c(n1)c3ccccc3)Nc4cc(c
    (c(c4)OC)OC)OC; n1c(nn2c(c1)c(nc2c3ccccc
    3)C)Nc4cc(OC)c(OC)c(OC)c4    		 5-methyl-7-phenyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine
    41633
    T2B
    CHEMBL2348305
    ZINC000095605533    		 3 C15 H15 I2 N O3 InChI=1S/C15H15I2NO3/c16-
    13-6-9(5-10(18)8-19)7-14(
    17)15(13)21-12-3-1-11(20)
    2-4-12/h1-4,6-7,10,19-20H
    ,5,8,18H2/t10-/m0/s1;
    NKOSKXJRVWVXRI-JTQLQIEISA-N    		 Ic2cc(cc(I)c2Oc1ccc(O)cc1)CC(N)CO; N[C@H
    ](CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1; N[CH
    ](CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1; c1cc
    (ccc1O)Oc2c(cc(cc2I)C[C@@H](CO)N)I; c1cc
    (ccc1O)Oc2c(cc(cc2I)CC(CO)N)I    		 4-{4-[(2S)-2-amino-3-hydroxypropyl]-2,6-diiodophenoxy}phenol
    41634
    T2C
    CHEMBL3786701
    ZINC000002001726    		 6 C4 H7 N O2 S InChI=1S/C4H7NO2S/c6-4(7)
    3-5-1-2-8-3/h3,5H,1-2H2,(
    H,6,7)/t3-/m0/s1;
    ULSZVNJBVJWEJE-VKHMYHEASA-N    		 OC(=O)[CH]1NCCS1; OC(=O)[C@H]1NCCS1; C1(
    C(O)=O)NCCS1; C1CS[C@H](N1)C(=O)O; C1CSC
    (N1)C(=O)O    		 (2S)-1,3-thiazolidine-2-carboxylic acid
    41635
    T2D
    CHEMBL190801
    DB08593
    ZINC000006475522    		 1 C8 H8 N2 O3 S InChI=1S/C8H8N2O3S/c11-8-
    6-10(14(12,13)9-8)7-4-2-1
    -3-5-7/h1-5H,6H2,(H,9,11);
    LDCZCUKQWRZSDT-UHFFFAOYSA-N    		 O=C1CN(c2ccccc2)[S](=O)(=O)N1; c1ccc(cc1
    )N2CC(=O)NS2(=O)=O; O=S2(=O)NC(=O)CN2c1c
    cccc1    		 1,2,5-THIADIAZOLIDIN-3-ONE-1,1-DIOXIDE
    41636
    T2E
    ZINC000000319716    		 1 C13 H13 N3 O2 InChI=1S/C13H13N3O2/c14-1
    0-3-4-12(11(6-10)13(17)18
    )16-8-9-2-1-5-15-7-9/h1-7
    ,16H,8,14H2,(H,17,18);
    QEGXPJYAQLFLGN-UHFFFAOYSA-N    		 Nc1ccc(NCc2cccnc2)c(c1)C(O)=O; c1cc(cnc1
    )CNc2ccc(cc2C(=O)O)N    		 5-azanyl-2-(pyridin-3-ylmethylamino)benzoic acid
    41637
    T2F
    CHEMBL5598166    		 1 C16 H12 Cl N O2 InChI=1S/C16H12ClNO2/c1-9
    -13(16(19)20)8-14(12-6-7-
    18-15(9)12)10-2-4-11(17)5
    -3-10/h2-8,18H,1H3,(H,19,
    20);
    HXZMDXUYYVDPRW-UHFFFAOYSA-N    		 Cc1c(cc(c2c1[nH]cc2)c3ccc(cc3)Cl)C(=O)O;
    Cc1c2[nH]ccc2c(cc1C(O)=O)c3ccc(Cl)cc3    		 4-(4-chlorophenyl)-7-methyl-1~{H}-indole-6-carboxylic acid
    41638
    T2G    		 1 C14 H20 N2 O InChI=1S/C14H20N2O/c1-12-
    4-3-5-14(10-12)11-15-6-8-
    16(9-7-15)13(2)17/h3-5,10
    H,6-9,11H2,1-2H3;
    CMCBVCKQOHOWJO-UHFFFAOYSA-N    		 N2(CCN(Cc1cccc(c1)C)CC2)C(=O)C; CC(=O)N1
    CCN(CC1)Cc2cccc(C)c2; Cc1cccc(c1)CN2CCN(
    CC2)C(=O)C    		 1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}ethan-1-one
    41639
    T2H
    CHEMBL5846529
    ZINC000000449195    		 1 C10 H11 N3 O S InChI=1S/C10H11N3OS/c1-2-
    14-8-5-3-4-7(6-8)9-12-13-
    10(11)15-9/h3-6H,2H2,1H3,
    (H2,11,13);
    APEORNRUGDLVDP-UHFFFAOYSA-N    		 CCOc1cccc(c1)c2sc(N)nn2; CCOc1cccc(c1)c2
    nnc(s2)N    		 5-(3-ethoxyphenyl)-1,3,4-thiadiazol-2-amine
    41640
    T2I    		 1 C28 H24 N2 O5 InChI=1S/C28H24N2O5/c1-16
    -19(26(33)25-22(31)11-6-1
    2-23(25)32)13-14-21-24(16
    )27(34)30(28(35)29(21)2)1
    5-18-9-5-8-17-7-3-4-10-20
    (17)18/h3-5,7-10,13-14,31
    H,6,11-12,15H2,1-2H3;
    NRMFZUFDPQBALM-UHFFFAOYSA-N    		 Cc1c(ccc2c1C(=O)N(C(=O)N2C)Cc3cccc4c3ccc
    c4)C(=O)C5=C(CCCC5=O)O; CN1C(=O)N(Cc2ccc
    c3ccccc23)C(=O)c4c(C)c(ccc14)C(=O)C5=C(O
    )CCCC5=O    		 1,5-dimethyl-3-(naphthalen-1-ylmethyl)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
    41641
    T2J
    ZINC000004115622    		 1 C12 H15 N3 O3 InChI=1S/C12H15N3O3/c1-10
    (16)13-6-8-14(9-7-13)11-4
    -2-3-5-12(11)15(17)18/h2-
    5H,6-9H2,1H3;
    LEDSXFUCNNKEDB-UHFFFAOYSA-N    		 CC(=O)N1CCN(CC1)c2ccccc2[N+](=O)[O-]; N2
    (c1ccccc1[N+]([O-])=O)CCN(CC2)C(=O)C; CC
    (=O)N1CCN(CC1)c2ccccc2[N+]([O-])=O    		 1 1-(4-(2-nitrophenyl)piperazin-1-yl)ethan-1-one
    41642
    T2K
    CHEMBL4874191    		 1 C18 H13 Cl2 N O3 InChI=1S/C18H13Cl2NO3/c19
    -13-8-12(9-14(20)10-13)18
    -17(11-4-2-1-3-5-11)21-15
    (24-18)6-7-16(22)23/h1-5,
    8-10H,6-7H2,(H,22,23);
    MNBKLGOJIXFSTI-UHFFFAOYSA-N    		 c1ccc(cc1)c2c(oc(n2)CCC(=O)O)c3cc(cc(c3)
    Cl)Cl; OC(=O)CCc1oc(c2cc(Cl)cc(Cl)c2)c(n
    1)c3ccccc3    		 3-[5-[3,5-bis(chloranyl)phenyl]-4-phenyl-1,3-oxazol-2-yl]propanoic acid
    41643
    T2L    		 4 C30 H37 F4 N5 O5 S InChI=1S/C30H37F4N5O5S/c1
    -28(2,3)22(38-27(44)30(32
    ,33)34)26(43)39-12-14-18(
    29(14,4)5)20(39)24(42)36-
    16(11-13-9-10-35-23(13)41
    )21(40)25-37-19-15(31)7-6
    -8-17(19)45-25/h6-8,13-14
    ,16,18,20-22,40H,9-12H2,1
    -5H3,(H,35,41)(H,36,42)(H
    ,38,44)/t13-,14-,16-,18-,
    20-,21-,22+/m0/s1;
    HZJVVPOOURAASY-SWSSSNQJSA-N    		 CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C
    (C)(C)C)NC(=O)C(F)(F)F)C(=O)N[C@@H](C[C@
    @H]3CCNC3=O)[C@@H](c4nc5c(cccc5s4)F)O)C;
    FC(F)(F)C(=O)NC(C(=O)N1CC2C(C1C(=O)NC(C
    C1CCNC1=O)C(O)c1nc3c(F)cccc3s1)C2(C)C)C(
    C)(C)C; CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)N
    C(=O)C(F)(F)F)C(=O)NC(CC3CCNC3=O)C(c4nc5
    c(cccc5s4)F)O)C; CC(C)(C)[CH](NC(=O)C(F)
    (F)F)C(=O)N1C[CH]2[CH]([CH]1C(=O)N[CH](C
    [CH]3CCNC3=O)[CH](O)c4sc5cccc(F)c5n4)C2(
    C)C; CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N
    1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H
    ]3CCNC3=O)[C@H](O)c4sc5cccc(F)c5n4)C2(C)
    C    		 (1R,2S,5S)-N-{(1S,2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
    41644
    T2M
    DB08594
    ZINC000033821524    		 1 C7 H13 N3 O2 InChI=1S/C7H13N3O2/c1-7(2
    ,3)12-6(11)9-10(4)5-8/h1-
    4H3,(H,9,11);
    SWELYBAPJHIOQT-UHFFFAOYSA-N    		 CC(C)(C)OC(=O)NN(C)C#N; O=C(OC(C)(C)C)NN
    (C#N)C; CN(NC(=O)OC(C)(C)C)C#N    		 TERT-BUTYL 2-CYANO-2-METHYLHYDRAZINECARBOXYLATE
    41645
    T2N    		 8 Fe4 O2 S2 InChI=1S/4Fe.2O.2S/q;;;;;
    ;;+1;
    ZZXANUDJVNRRAL-UHFFFAOYSA-N    		 O1[Fe]O[Fe]2S[Fe][S+]2[Fe]1; O1[Fe]O[Fe]
    2S[Fe][S@+]2[Fe]1    		 3,5-dioxa-7-thia-1-thionia-2$l^{2},4$l^{2},6$l^{3},8$l^{2}-tetraferrabicyclo[4.2.0]octane
    41646
    T2O
    CHEMBL5596260    		 1 C19 H17 Cl N2 O3 S InChI=1S/C19H17ClN2O3S/c1
    -11-16(19(23)22-26(24,25)
    14-6-7-14)10-17(15-8-9-21
    -18(11)15)12-2-4-13(20)5-
    3-12/h2-5,8-10,14,21H,6-7
    H2,1H3,(H,22,23);
    ANQYGKVLKNBYFQ-UHFFFAOYSA-N    		 Cc1c2[nH]ccc2c(cc1C(=O)N[S](=O)(=O)C3CC3
    )c4ccc(Cl)cc4; Cc1c(cc(c2c1[nH]cc2)c3ccc
    (cc3)Cl)C(=O)NS(=O)(=O)C4CC4    		 4-(4-chlorophenyl)-~{N}-cyclopropylsulfonyl-7-methyl-1~{H}-indole-6-carboxamide
    41647
    T2P
    DB03812
    ZINC000012501846    		 2 C13 H21 N4 O11 P InChI=1S/C13H21N4O11P/c18
    -5-7(20)9(21)6(19)4-17-10
    -8(11(22)15-12(23)14-10)1
    6(13(17)24)2-1-3-28-29(25
    ,26)27/h6-7,9,18-21H,1-5H
    2,(H2,25,26,27)(H2,14,15,
    22,23)/t6-,7+,9+/m0/s1;
    KPHFGOGGKPGLTM-LKEWCRSYSA-N    		 OC[CH](O)[CH](O)[CH](O)CN1C(=O)N(CCCO[P]
    (O)(O)=O)C2=C1NC(=O)NC2=O; C(CN1C2=C(NC(
    =O)NC2=O)N(C1=O)CC(C(C(CO)O)O)O)COP(=O)(
    O)O; C(CN1C2=C(NC(=O)NC2=O)N(C1=O)C[C@@H
    ]([C@H]([C@@H](CO)O)O)O)COP(=O)(O)O; OC[
    C@@H](O)[C@H](O)[C@@H](O)CN1C(=O)N(CCCO[
    P](O)(O)=O)C2=C1NC(=O)NC2=O; O=C1C2=C(NC
    (=O)N1)N(C(=O)N2CCCOP(=O)(O)O)CC(O)C(O)C
    (O)CO    		 3-{2,6,8-TRIOXO-9-[(2S,3R,4R)-2,3,4,5-TETRAHYDROXYPENTYL]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}PROPYL DIHYDROGEN PHOSPHATE
    41648
    T2Q    		 2 C27 H25 F3 N4 O5 S InChI=1S/C27H25F3N4O5S/c1
    -40(36,37)23-11-13-33(14-
    12-23)21-4-2-3-18(15-21)1
    6-34-17-20(7-10-24(34)35)
    26-31-25(32-39-26)19-5-8-
    22(9-6-19)38-27(28,29)30/
    h2-10,15,17,23H,11-14,16H
    2,1H3;
    IFOZIXCZFLEIQV-UHFFFAOYSA-N    		 C[S](=O)(=O)C1CCN(CC1)c2cccc(CN3C=C(C=CC
    3=O)c4onc(n4)c5ccc(OC(F)(F)F)cc5)c2; CS(
    =O)(=O)C1CCN(CC1)c2cccc(c2)CN3C=C(C=CC3=
    O)c4nc(no4)c5ccc(cc5)OC(F)(F)F    		 1-[[3-(4-methylsulfonylpiperidin-1-yl)phenyl]methyl]-5-[3-[4-(trifluoromethyloxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one
    41649
    T2R    		 2 C33 H44 N4 O8 S InChI=1S/C33H44N4O8S/c1-1
    9(2)16-37(46(40,41)23-10-
    11-25-28(14-23)44-32(35-2
    5)34-20(3)4)17-27(38)26(1
    2-21-8-6-5-7-9-21)36-33(3
    9)45-29-13-22-18-42-31-24
    (22)15-30(29)43-31/h5-11,
    14,19-20,22,24,26-27,29-3
    1,38H,12-13,15-18H2,1-4H3
    ,(H,34,35)(H,36,39)/t22-,
    24-,26-,27+,29-,30+,31-/m
    0/s1;
    LVSYGMOPBBVUQW-LZYYYSQTSA-N    		 c1(NC(C)C)oc2c(n1)ccc(c2)S(=O)(N(CC(O)C(
    NC(OC4CC3C5C(OC3)OC4C5)=O)Cc6ccccc6)CC(C
    )C)=O; CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2C
    C3COC4C3CC2O4)O)S(=O)(=O)c5ccc6c(c5)oc(n
    6)NC(C)C; CC(C)CN(C[C@H]([C@H](Cc1ccccc1
    )NC(=O)O[C@H]2C[C@H]3CO[C@@H]4[C@H]3C[C@
    H]2O4)O)S(=O)(=O)c5ccc6c(c5)oc(n6)NC(C)C
    ; CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=
    O)O[C@H]2C[C@H]3CO[C@H]4O[C@@H]2C[C@@H]3
    4)[S](=O)(=O)c5ccc6nc(NC(C)C)oc6c5; CC(C
    )CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2C
    [CH]3CO[CH]4O[CH]2C[CH]34)[S](=O)(=O)c5c
    cc6nc(NC(C)C)oc6c5    		 (1S,3aR,5S,6R,7aS)-octahydro-1,6-epoxy-2-benzofuran-5-yl {(2S,3R)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]-1-phenylbutan-2-yl}carbamate
    41650
    T2S
    DB02980    		 0 C10 H15 N2 O6 P S2 InChI=1S/C10H15N2O6PS2/c1
    -5-3-12(10(15)11-9(5)14)8
    -2-6(13)7(18-8)4-17-19(16
    ,20)21/h3,6-8,13H,2,4H2,1
    H3,(H,11,14,15)(H2,16,20,
    21)/t6-,7+,8+/m0/s1;
    KMPXQZWMYQHTNT-XLPZGREQSA-N    		 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2
    )CO[P@](=S)(O)S)O; CC1=CN(C(=O)NC1=O)C2C
    C(C(O2)COP(=S)(O)S)O; CC1=CN([CH]2C[CH](
    O)[CH](CO[P](O)(S)=S)O2)C(=O)NC1=O; O=C1
    NC(=O)N(C=C1C)C2OC(C(O)C2)COP(=S)(O)S; C
    C1=CN([C@H]2C[C@H](O)[C@@H](CO[P@](O)(S)
    =S)O2)C(=O)NC1=O    		 THYMIDINE-5'-DITHIOPHOSPHORATE
    41651
    T2T
    ZINC000058638661    		 0 C25 H36 N5 O13 P InChI=1S/C25H36N5O13P/c1-
    11(5-14-6-17(42-16(14)10-
    41-44(37,38)39)29-8-12(2)
    21(33)27-24(29)35)20(32)2
    6-7-15-18(31)19(40-4)23(4
    3-15)30-9-13(3)22(34)28-2
    5(30)36/h8-9,11,14-19,23,
    31H,5-7,10H2,1-4H3,(H,26,
    32)(H,27,33,35)(H,28,34,3
    6)(H2,37,38,39)/t11-,14-,
    15+,16+,17+,18+,19+,23+/m
    0/s1;
    ATFPAUAOEANBDJ-QCSMCPAWSA-N    		 CO[CH]1[CH](O)[CH](CNC(=O)[CH](C)C[CH]2C
    [CH](O[CH]2CO[P](O)(O)=O)N3C=C(C)C(=O)NC
    3=O)O[CH]1N4C=C(C)C(=O)NC4=O; CC1=CN(C(=
    O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O
    )O)C[C@H](C)C(=O)NC[C@@H]3[C@H]([C@H]([C
    @@H](O3)N4C=C(C(=O)NC4=O)C)OC)O; O=C1C(=
    CN(C(=O)N1)C2OC(COP(=O)(O)O)C(C2)CC(C(=O
    )NCC4OC(N3C(=O)NC(=O)C(=C3)C)C(OC)C4O)C)
    C; CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O
    )O)CC(C)C(=O)NCC3C(C(C(O3)N4C=C(C(=O)NC4
    =O)C)OC)O; CO[C@@H]1[C@H](O)[C@@H](CNC(=
    O)[C@@H](C)C[C@H]2C[C@@H](O[C@@H]2CO[P](
    O)(O)=O)N3C=C(C)C(=O)NC3=O)O[C@H]1N4C=C(
    C)C(=O)NC4=O    		 [(2S,3S,5R)-3-[(2S)-3-({[(2R,3S,4R,5R)-3-HYDROXY-4-METHOXY-5-(5-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)TETRAHYDROFURAN-2-YL]METHYL}AMINO)-2-METHYL-3-OXOPROPYL]-5-(5-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)TETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN PHOSPHATE
    41652
    T2U
    CHEMBL4575218
    ZINC000000404788    		 1 C7 H4 Cl N O InChI=1S/C7H4ClNO/c8-7-9-
    5-3-1-2-4-6(5)10-7/h1-4H;
    BBVQDWDBTWSGHQ-UHFFFAOYSA-N    		 c1ccc2c(c1)nc(o2)Cl; Clc1oc2ccccc2n1; Cl
    c1nc2ccccc2o1    		 2-chloro-1,3-benzoxazole
    41653
    T2V    		 1 C14 H16 N2 O S InChI=1S/C14H16N2OS/c1-10
    (17)16-8-4-5-11(9-16)14-1
    5-12-6-2-3-7-13(12)18-14/
    h2-3,6-7,11H,4-5,8-9H2,1H
    3/t11-/m1/s1;
    VRHLKEQAZUIMQF-LLVKDONJSA-N    		 CC(=O)N1CCCC(C1)c2nc3ccccc3s2; CC(=O)N1C
    CC[CH](C1)c2sc3ccccc3n2; CC(=O)N1CCC[C@H
    ](C1)c2nc3ccccc3s2; CC(=O)N1CCC[C@H](C1)
    c2sc3ccccc3n2; n2c(C1CCCN(C1)C(C)=O)sc3c
    2cccc3    		 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethan-1-one
    41654
    T2W    		 3 C27 H44 N2 O5 InChI=1S/C27H44N2O5/c1-19
    (8-15-23-17-27(5,32)18-26
    (3,4)34-23)7-10-21-11-13-
    22(14-12-21)29-24(30)16-9
    -20(2)33-25(31)28-6/h7-9,
    15-16,20-23,32H,10-14,17-
    18H2,1-6H3,(H,28,31)(H,29
    ,30)/b15-8+,16-9-,19-7+/t
    20-,21-,22+,23+,27+/m0/s1;
    WXUPGKFMAYJXHQ-PSSYVFDHSA-N    		 CC(C=CC(=O)NC1CCC(CC1)CC=C(C)C=CC2CC(CC(
    O2)(C)C)(C)O)OC(=O)NC; C[C@@H](/C=C\C(=O
    )NC1CCC(CC1)C/C=C(\C)/C=C/[C@@H]2C[C@@](
    CC(O2)(C)C)(C)O)OC(=O)NC; CNC(=O)O[CH](C
    )C=CC(=O)N[CH]1CC[CH](CC1)CC=C(C)C=C[CH]
    2C[C](C)(O)CC(C)(C)O2; CNC(=O)O[C@@H](C)
    \C=C/C(=O)N[C@H]1CC[C@H](CC1)C\C=C(C)\C=
    C\[C@@H]2C[C@@](C)(O)CC(C)(C)O2    		 [(~{Z},2~{S})-5-[[4-[(2~{E},4~{E})-3-methyl-5-[(2~{S},4~{R})-4,6,6-trimethyl-4-oxidanyl-oxan-2-yl]penta-2,4-dienyl]cyclohexyl]amino]-5-oxidanylidene-pent-3-en-2-yl] ~{N}-methylcarbamate
    41655
    T2X    		 0 C7 H14 O3 InChI=1S/C7H14O3/c1-5(2)3
    -4-6(8)7(9)10/h5-6,8H,3-4
    H2,1-2H3,(H,9,10)/t6-/m1/
    s1;
    PFEZQIWIVSFGSC-ZCFIWIBFSA-N    		 CC(C)CC[C@@H](O)C(O)=O; CC(C)CC[C@H](C(=
    O)O)O; CC(C)CCC(O)C(O)=O; CC(C)CC[CH](O)
    C(O)=O; CC(C)CCC(C(=O)O)O    		 (2R)-2-hydroxy-5-methylhexanoic acid
    41656
    T2Y
    ZINC000001564847    		 1 C10 H11 N O3 InChI=1S/C10H11NO3/c1-7(1
    2)11-5-8-2-3-9-10(4-8)14-
    6-13-9/h2-4H,5-6H2,1H3,(H
    ,11,12);
    YFWYIWVJRPDXQD-UHFFFAOYSA-N    		 CC(=O)NCc1ccc2c(c1)OCO2; c2cc1c(OCO1)cc2
    CNC(C)=O; CC(=O)NCc1ccc2OCOc2c1    		 N-[(2H-1,3-benzodioxol-5-yl)methyl]acetamide
    41657
    T2Z
    ZINC000070718700    		 2 C30 H48 O9 InChI=1S/C30H48O9/c1-8-23
    (33)20(4)28-24(38-28)17-2
    9(6,35)14-9-10-18(2)27-19
    (3)11-12-25(37-21(5)31)30
    (7,36)15-13-22(32)16-26(3
    4)39-27/h9-12,14,19-20,22
    -25,27-28,32-33,35-36H,8,
    13,15-17H2,1-7H3/b12-11+,
    14-9+,18-10+/t19-,20+,22+
    ,23-,24+,25-,27+,28+,29-,
    30+/m0/s1;
    SDUSVHUQNWGNCQ-MLQHUJDKSA-N    		 CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@](
    C)(O)\C=C\C=C(/C)[C@H]2OC(=O)C[C@H](O)CC
    [C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]2C;
    CC[CH](O)[CH](C)[CH]1O[CH]1C[C](C)(O)C=
    CC=C(C)[CH]2OC(=O)C[CH](O)CC[C](C)(O)[CH
    ](OC(C)=O)C=C[CH]2C; CC[C@@H]([C@@H](C)[
    C@@H]1[C@H](O1)C[C@](C)(/C=C/C=C(\C)/[C@
    @H]2[C@H](/C=C/[C@@H]([C@](CC[C@H](CC(=O
    )O2)O)(C)O)OC(=O)C)C)O)O; CCC(C(C)C1C(O1
    )CC(C)(C=CC=C(C)C2C(C=CC(C(CCC(CC(=O)O2)
    O)(C)O)OC(=O)C)C)O)O    		 [(2~{S},3~{S},4~{E},6~{S},7~{R},10~{R})-3,7-dimethyl-2-[(2~{E},4~{E},6~{R})-6-methyl-6-oxidanyl-7-[(2~{R},3~{R})-3-[(2~{R},3~{S})-3-oxidanylpentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7,10-bis(oxidanyl)-12-oxidanylidene-1-oxacyclododec-4-en-6-yl] ethanoate
    41658
    T3
    CHEMBL1544
    DB00279
    ZINC000003830999    		 24 C15 H12 I3 N O4 InChI=1S/C15H12I3NO4/c16-
    9-6-8(1-2-13(9)20)23-14-1
    0(17)3-7(4-11(14)18)5-12(
    19)15(21)22/h1-4,6,12,20H
    ,5,19H2,(H,21,22)/t12-/m0
    /s1;
    AUYYCJSJGJYCDS-LBPRGKRZSA-N    		 c1cc(c(cc1Oc2c(cc(cc2I)CC(C(=O)O)N)I)I)O
    ; N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)
    c1)C(O)=O; O=C(O)C(N)Cc2cc(I)c(Oc1cc(I)c
    (O)cc1)c(I)c2; c1cc(c(cc1Oc2c(cc(cc2I)C[
    C@@H](C(=O)O)N)I)I)O; N[CH](Cc1cc(I)c(Oc
    2ccc(O)c(I)c2)c(I)c1)C(O)=O    		 3,5,3'TRIIODOTHYRONINE;
    T3;
    THYROID HORMONE;
    LIOTHYRONINE
    41659
    T30
    CHEMBL476142
    ZINC000039111147    		 4 C21 H19 F4 N3 O InChI=1S/C21H19F4N3O/c1-1
    3(2)28-18(14-3-9-17(10-4-
    14)29-21(23,24)25)26-27-1
    9(28)20(11-12-20)15-5-7-1
    6(22)8-6-15/h3-10,13H,11-
    12H2,1-2H3;
    BDLBQEJTZWWSND-UHFFFAOYSA-N    		 CC(C)n1c(nnc1C2(CC2)c3ccc(F)cc3)c4ccc(OC
    (F)(F)F)cc4; Fc1ccc(cc1)C4(c3nnc(c2ccc(O
    C(F)(F)F)cc2)n3C(C)C)CC4; CC(C)n1c(nnc1C
    2(CC2)c3ccc(cc3)F)c4ccc(cc4)OC(F)(F)F    		 3-[1-(4-fluorophenyl)cyclopropyl]-4-(1-methylethyl)-5-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazole
    41660
    T31    		 0 C9 H13 N2 O8 P S InChI=1/C9H13N2O8PS/c12-5
    -1-2-11(9(15)10-5)8-7(14)
    6(13)4(19-8)3-18-20(16,17
    )21/h1-2,4,6-8,13-14H,3H2
    ,(H,10,12,15)(H2,16,17,21
    )/t4-,6-,7-,8-/m1/s1/f/h1
    0,16,21H;
    NSEBKRRODBXALJ-NMPKEWRQDK    		 O=P(O)(S)OCC2OC(N1C(=O)NC(=O)C=C1)C(O)C2
    O; O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(S)=O
    )N2C=CC(=O)NC2=O; C1=CN(C(=O)NC1=O)[C@H]
    2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)S)
    O)O; C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)
    (O)S)O)O; O[C@H]1[C@@H](O)[C@@H](O[C@@H]
    1CO[P@@](O)(S)=O)N2C=CC(=O)NC2=O    		 THYMIDINE 5'-MONOTHIOPHOSPHATE
    41661
    T32
    ZINC000058638634    		 0 C12 H19 N2 O7 P InChI=1S/C12H19N2O7P/c1-6
    -4-14(12(17)13-11(6)16)9-
    3-10(15)8(7(9)2)5-21-22(1
    8,19)20/h4,7-10,15H,3,5H2
    ,1-2H3,(H,13,16,17)(H2,18
    ,19,20)/t7-,8-,9-,10-/m0/
    s1;
    LAMPGVURVUFMOO-XKNYDFJKSA-N    		 O=P(O)(O)OCC2C(C(N1C=C(C(=O)NC1=O)C)CC2O
    )C; C[CH]1[CH](CO[P](O)(O)=O)[CH](O)C[CH
    ]1N2C=C(C)C(=O)NC2=O; CC1C(CC(C1COP(=O)(
    O)O)O)N2C=C(C(=O)NC2=O)C; C[C@@H]1[C@H](
    C[C@@H]([C@H]1COP(=O)(O)O)O)N2C=C(C(=O)N
    C2=O)C; C[C@H]1[C@H](CO[P](O)(O)=O)[C@@H
    ](O)C[C@@H]1N2C=C(C)C(=O)NC2=O    		 6'-ALPHA-METHYL CARBOCYCLIC THYMIDINE 5'-MONOPHOSPHATE
    41662
    T33
    CHEMBL1236140
    ZINC000016051523    		 2 C15 H13 I2 N O4 InChI=1S/C15H13I2NO4/c16-
    10-7-9(2-3-13(10)19)22-14
    -4-1-8(5-11(14)17)6-12(18
    )15(20)21/h1-5,7,12,19H,6
    ,18H2,(H,20,21)/t12-/m0/s
    1;
    CPCJBZABTUOGNM-LBPRGKRZSA-N    		 O=C(O)C(N)Cc2ccc(Oc1cc(I)c(O)cc1)c(I)c2;
    c1cc(c(cc1CC(C(=O)O)N)I)Oc2ccc(c(c2)I)O
    ; N[C@@H](Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)
    C(O)=O; c1cc(c(cc1C[C@@H](C(=O)O)N)I)Oc2
    ccc(c(c2)I)O; N[CH](Cc1ccc(Oc2ccc(O)c(I)
    c2)c(I)c1)C(O)=O    		 3,3'-DEIODO-THYROXINE
    41663
    T34
    CHEMBL4101727    		 4 C15 H16 N2 O2 InChI=1S/C15H16N2O2/c1-11
    -7-8-13(15(18)17-19)9-14(
    11)16-10-12-5-3-2-4-6-12/
    h2-9,16,19H,10H2,1H3,(H,1
    7,18);
    PZBARTUEWCQNSN-UHFFFAOYSA-N    		 Cc1ccc(cc1NCc2ccccc2)C(=O)NO 4-methyl-~{N}-oxidanyl-3-[(phenylmethyl)amino]benzamide
    41664
    T35
    CHEMBL3585576
    ZINC000220931095    		 1 C33 H35 N3 O9 InChI=1S/C33H35N3O9/c1-6-
    28(29-19-27(35-45-29)22-1
    2-14-24(15-13-22)44-33(2,
    3)30(37)38)43-32(40)36(20
    -21-10-8-7-9-11-21)31(39)
    34-23-16-25(41-4)18-26(17
    -23)42-5/h7-19,28H,6,20H2
    ,1-5H3,(H,34,39)(H,37,38)
    /t28-/m0/s1;
    WSCPDRVLOQMVLP-NDEPHWFRSA-N    		 CC[CH](OC(=O)N(Cc1ccccc1)C(=O)Nc2cc(OC)c
    c(OC)c2)c3onc(c3)c4ccc(OC(C)(C)C(O)=O)cc
    4; CC[C@H](OC(=O)N(Cc1ccccc1)C(=O)Nc2cc(
    OC)cc(OC)c2)c3onc(c3)c4ccc(OC(C)(C)C(O)=
    O)cc4; CCC(c1cc(no1)c2ccc(cc2)OC(C)(C)C(
    =O)O)OC(=O)N(Cc3ccccc3)C(=O)Nc4cc(cc(c4)
    OC)OC; CC[C@@H](c1cc(no1)c2ccc(cc2)OC(C)
    (C)C(=O)O)OC(=O)N(Cc3ccccc3)C(=O)Nc4cc(c
    c(c4)OC)OC    		 2-[4-[5-[(1~{S})-1-[(3,5-dimethoxyphenyl)carbamoyl-(phenylmethyl)carbamoyl]oxypropyl]-1,2-oxazol-3-yl]phenoxy]-2-methyl-propanoic acid
    41665
    T36    		 0 C10 H15 N2 O7 P InChI=1/C10H15N2O7P/c1-6-
    3-11-10(14)12(4-6)9-2-7(1
    3)8(19-9)5-18-20(15,16)17
    /h3-4,7-9,13H,2,5H2,1H3,(
    H2,15,16,17)/t7-,8+,9+/m0
    /s1/f/h15-16H;
    TWYWJJKQSULVQX-ZRPKJLBLDL    		 CC1=CN(C(=O)N=C1)C2CC(C(O2)COP(=O)(O)O)O
    ; CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O
    )O2)C(=O)N=C1; O=C1N=CC(=CN1C2OC(C(O)C2)
    COP(=O)(O)O)C; CC1=CN(C(=O)N=C1)[C@H]2C[
    C@@H]([C@H](O2)COP(=O)(O)O)O; CC1=CN([C@
    H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O
    )N=C1    		 SPLIT LINKAGE THYMIDINE 5'-MONOPHOSPHATE
    41666
    T37
    CHEMBL1160597
    DB03233    		 0 C10 H16 N3 O7 P InChI=1/C10H16N3O7P/c1-5-
    3-13(10(15)12-9(5)14)8-2-
    6(11)7(20-8)4-19-21(16,17
    )18/h3,6-8H,2,4,11H2,1H3,
    (H,12,14,15)(H2,16,17,18)
    /t6-,7+,8+/m0/s1/f/h12,16
    -17H;
    BQZMHQZNZNBJNF-KKSGRANYDR    		 CC1=CN([C@H]2C[C@H](N)[C@@H](CO[P](O)(O)
    =O)O2)C(=O)NC1=O; CC1=CN(C(=O)NC1=O)C2CC
    (C(O2)COP(=O)(O)O)N; O=C1NC(=O)N(C=C1C)C
    2OC(C(N)C2)COP(=O)(O)O; CC1=CN(C(=O)NC1=
    O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)N;
    CC1=CN([CH]2C[CH](N)[CH](CO[P](O)(O)=O)O
    2)C(=O)NC1=O    		 3'-AMINO-2'DEOXYTHYMIDINE 5'-MONOPHOSPHATE
    41667
    T38
    ZINC000058638662    		 0 C13 H21 N2 O10 P InChI=1S/C13H21N2O10P/c1-
    3-22-6-23-10-9(16)8(5-24-
    26(19,20)21)25-12(10)15-4
    -7(2)11(17)14-13(15)18/h4
    ,8-10,12,16H,3,5-6H2,1-2H
    3,(H,14,17,18)(H2,19,20,2
    1)/t8-,9-,10-,12-/m1/s1;
    ZHEHKUXUPODKJV-DNRKLUKYSA-N    		 P(=O)(O)(O)OCC1OC(C(C1O)OCOCC)N2C(=O)NC(
    =O)C(C)=C2; CCOCOC1C(C(OC1N2C=C(C(=O)NC2
    =O)C)COP(=O)(O)O)O; CCOCO[C@@H]1[C@H](O)
    [C@@H](CO[P](O)(O)=O)O[C@H]1N2C=C(C)C(=O
    )NC2=O; CCOCO[C@@H]1[C@@H]([C@H](O[C@H]1
    N2C=C(C(=O)NC2=O)C)COP(=O)(O)O)O; CCOCO[
    CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=
    C(C)C(=O)NC2=O    		 2'-O-ETHOXYMETHYLENE THYMIDINE 5'-MONOPHOSPHATE
    41668
    T39
    ZINC000058650689    		 0 C13 H21 N2 O10 P InChI=1S/C13H21N2O10P/c1-
    7-5-15(13(18)14-11(7)17)1
    2-10(23-4-3-22-2)9(16)8(2
    5-12)6-24-26(19,20)21/h5,
    8-10,12,16H,3-4,6H2,1-2H3
    ,(H,14,17,18)(H2,19,20,21
    )/t8-,9-,10-,12-/m1/s1;
    BLSQXXFKLSKRRX-DNRKLUKYSA-N    		 O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)C)C(O
    CCOC)C2O; CC1=CN(C(=O)NC1=O)C2C(C(C(O2)C
    OP(=O)(O)O)O)OCCOC; COCCO[C@@H]1[C@H](O)
    [C@@H](CO[P](O)(O)=O)O[C@H]1N2C=C(C)C(=O
    )NC2=O; CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([
    C@@H]([C@H](O2)COP(=O)(O)O)O)OCCOC; COCC
    O[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2
    C=C(C)C(=O)NC2=O    		 2'-O-METHOXYETHYLENE THYMIDINE 5'-MONOPHOSPHATE
    41669
    T3A
    ZINC000001611594    		 8 C7 H17 N O6 S InChI=1S/C7H17NO6S/c9-4-7
    (5-10,6-11)8-2-1-3-15(12,
    13)14/h8-11H,1-6H2,(H,12,
    13,14);
    YNLCVAQJIKOXER-UHFFFAOYSA-N    		 C(CNC(CO)(CO)CO)CS(=O)(=O)O; OCC(CO)(CO)
    NCCC[S](O)(=O)=O; O=S(=O)(O)CCCNC(CO)(CO
    )CO    		 N-(TRIS(HYDROXYMETHYL)METHYL)-3-AMINOPROPANESULFONIC ACID
    41670
    T3B
    CHEMBL5169387    		 6 C30 H31 N5 O5 S2 InChI=1S/C30H31N5O5S2/c1-
    21(2)27(36)33-30-32-19-26
    (41-30)28(37)31-17-18-35(
    20-22-9-5-3-6-10-22)29(38
    )23-13-15-25(16-14-23)42(
    39,40)34-24-11-7-4-8-12-2
    4/h3-16,19,21,34H,17-18,2
    0H2,1-2H3,(H,31,37)(H,32,
    33,36);
    YVPYJSSYGACUSE-UHFFFAOYSA-N    		 CC(C)C(=O)Nc1ncc(s1)C(=O)NCCN(Cc2ccccc2)
    C(=O)c3ccc(cc3)S(=O)(=O)Nc4ccccc4; CC(C)
    C(=O)Nc1sc(cn1)C(=O)NCCN(Cc2ccccc2)C(=O)
    c3ccc(cc3)[S](=O)(=O)Nc4ccccc4    		 2-(2-methylpropanoylamino)-~{N}-[2-[(phenylmethyl)-[4-(phenylsulfamoyl)phenyl]carbonyl-amino]ethyl]-1,3-thiazole-5-carboxamide
    41671
    T3C
    CHEMBL2312185
    ZINC000095597277    		 3 C21 H24 N8 S InChI=1S/C21H24N8S/c1-14-
    19(30-21(23-2)26-14)18-15
    (12-22)13-25-20(28-18)27-
    16-5-3-6-17(11-16)29-9-4-
    7-24-8-10-29/h3,5-6,11,13
    ,24H,4,7-10H2,1-2H3,(H,23
    ,26)(H,25,27,28);
    BKOYUSKBPMSUBK-UHFFFAOYSA-N    		 CNc1sc(c(C)n1)c2nc(Nc3cccc(c3)N4CCCNCC4)
    ncc2C#N; N#Cc1c(nc(nc1)Nc3cccc(N2CCCNCC2
    )c3)c4sc(nc4C)NC; Cc1c(sc(n1)NC)c2c(cnc(
    n2)Nc3cccc(c3)N4CCCNCC4)C#N    		 2-[[3-(1,4-diazepan-1-yl)phenyl]amino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile
    41672
    T3D    		 1 C27 H42 N7 O19 P3 S InChI=1S/C27H42N7O19P3S/c
    1-27(2,22(40)25(41)30-8-7
    -16(35)29-9-10-57-18(38)6
    -4-3-5-17(36)37)12-50-56(
    47,48)53-55(45,46)49-11-1
    5-21(52-54(42,43)44)20(39
    )26(51-15)34-14-33-19-23(
    28)31-13-32-24(19)34/h3-4
    ,13-15,20-22,26,39-40H,5-
    12H2,1-2H3,(H,29,35)(H,30
    ,41)(H,36,37)(H,45,46)(H,
    47,48)(H2,28,31,32)(H2,42
    ,43,44)/b4-3+/t15-,20-,21
    -,22+,26-/m1/s1;
    VYSXESTVCZRDBA-ZPJAMBCCSA-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)C/C=C/CC
    (=O)O)O; CC(C)(CO[P](O)(=O)O[P](O)(=O)OC
    [CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cn
    c3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSC(=
    O)CC=CCC(O)=O; 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)CC=CCC(=O)O)O;
    CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)
    C/C=C/CC(O)=O    		 (~{E})-6-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-6-oxidanylidene-hex-3-enoic acid
    41673
    T3E
    CHEMBL2312183
    ZINC000095597472    		 3 C16 H15 N7 O2 S2 InChI=1S/C16H15N7O2S2/c1-
    9-14(26-16(19-2)21-9)13-1
    0(7-17)8-20-15(23-13)22-1
    1-4-3-5-12(6-11)27(18,24)
    25/h3-6,8H,1-2H3,(H,19,21
    )(H2,18,24,25)(H,20,22,23
    );
    SGOFFNQMBSXTRU-UHFFFAOYSA-N    		 CNc1sc(c(C)n1)c2nc(Nc3cccc(c3)[S](N)(=O)
    =O)ncc2C#N; Cc1c(sc(n1)NC)c2c(cnc(n2)Nc3
    cccc(c3)S(=O)(=O)N)C#N; O=S(=O)(N)c1cccc
    (c1)Nc2ncc(C#N)c(n2)c3sc(nc3C)NC    		 3-[[5-cyano-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzenesulfonamide
    41674
    T3F
    ZINC000058638663    		 18 C16 H27 N3 O14 P2 InChI=1S/C16H27N3O14P2/c1
    -6-4-19(16(24)18-14(6)23)
    10-3-8(20)9(31-10)5-29-34
    (25,26)33-35(27,28)32-15-
    13(22)11(17)12(21)7(2)30-
    15/h4,7-13,15,20-22H,3,5,
    17H2,1-2H3,(H,25,26)(H,27
    ,28)(H,18,23,24)/t7-,8+,9
    -,10-,11+,12+,13-,15-/m1/
    s1;
    KVYJLJOGNUNRJK-FQLHZTMTSA-N    		 O=P(OC1OC(C(O)C(N)C1O)C)(O)OP(=O)(O)OCC3
    OC(N2C=C(C(=O)NC2=O)C)CC3O; C[CH]1O[CH](
    O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH](C[CH]
    2O)N3C=C(C)C(=O)NC3=O)[CH](O)[CH](N)[CH]
    1O; CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2
    C(CC(O2)N3C=C(C(=O)NC3=O)C)O)O)N)O; C[C@
    H]1O[C@H](O[P@](O)(=O)O[P@@](O)(=O)OC[C@
    H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[
    C@H](O)[C@@H](N)[C@H]1O; C[C@@H]1[C@@H](
    [C@@H]([C@H]([C@H](O1)O[P@@](=O)(O)O[P@]
    (=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C
    (=O)NC3=O)C)O)O)N)O    		 (3R,4S,5R,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl][hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate;
    thymidine-5'-diphosphate-alpha-D-3,6-dideoxy-3-aminogalactose
    41675
    T3G    		 1 C12 H14 F2 N2 O3 S InChI=1S/C12H14F2N2O3S/c1
    -9(17)15-5-7-16(8-6-15)20
    (18,19)12-10(13)3-2-4-11(
    12)14/h2-4H,5-8H2,1H3;
    IQKBRWMUAKOXSG-UHFFFAOYSA-N    		 N2(CCN(S(c1c(cccc1F)F)(=O)=O)CC2)C(=O)C;
    CC(=O)N1CCN(CC1)[S](=O)(=O)c2c(F)cccc2F
    ; CC(=O)N1CCN(CC1)S(=O)(=O)c2c(cccc2F)F    		 1-{4-[(2,6-difluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one
    41676
    T3H    		 1 C25 H30 N10 O InChI=1S/C25H30N10O/c1-26
    -25(27-2)30-17-7-9-18(10-
    8-17)35-12-4-5-21(35)24(3
    6)28-14-16-6-11-19-20(13-
    16)32-23(31-19)22-15-29-3
    3-34(22)3/h6-11,13,15,21H
    ,4-5,12,14H2,1-3H3,(H,28,
    36)(H,31,32)(H2,26,27,30)
    /t21-/m0/s1;
    MXOKQNYTQUSCFY-NRFANRHFSA-N    		 CNC(Nc1ccc(cc1)N2CCC[CH]2C(=O)NCc3ccc4[n
    H]c(nc4c3)c5cnnn5C)=NC; CNC(=NC)Nc1ccc(c
    c1)N2CCCC2C(=O)NCc3ccc4c(c3)nc([nH]4)c5c
    nnn5C; CN/C(=N\C)/Nc1ccc(cc1)N2CCC[C@H]2
    C(=O)NCc3ccc4c(c3)nc([nH]4)c5cnnn5C; CNC
    (Nc1ccc(cc1)N2CCC[C@H]2C(=O)NCc3ccc4[nH]
    c(nc4c3)c5cnnn5C)=NC    		 (2~{S})-1-[4-[[(~{E})-~{N},~{N}'-dimethylcarbamimidoyl]amino]phenyl]-~{N}-[[2-(3-methyl-1,2,3-triazol-4-yl)-1~{H}-benzimidazol-5-yl]methyl]pyrrolidine-2-carboxamide
    41677
    T3I
    CHEMBL5598288    		 1 C18 H18 Cl N3 O3 S InChI=1S/C18H18ClN3O3S/c1
    -11-15(18(23)21-26(24,25)
    22(2)3)10-16(14-8-9-20-17
    (11)14)12-4-6-13(19)7-5-1
    2/h4-10,20H,1-3H3,(H,21,2
    3);
    KVLWDVXAVQTEGW-UHFFFAOYSA-N    		 Cc1c(cc(c2c1[nH]cc2)c3ccc(cc3)Cl)C(=O)NS
    (=O)(=O)N(C)C; CN(C)[S](=O)(=O)NC(=O)c1c
    c(c2ccc(Cl)cc2)c3cc[nH]c3c1C    		 4-(4-chlorophenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide
    41678
    T3J
    ZINC000041172145    		 1 C12 H14 F N O2 InChI=1S/C12H14FNO2/c1-9(
    15)14-6-7-16-12(8-14)10-2
    -4-11(13)5-3-10/h2-5,12H,
    6-8H2,1H3/t12-/m0/s1;
    HUEBTMPZBSOCPP-LBPRGKRZSA-N    		 CC(=O)N1CCO[C@H](C1)c2ccc(cc2)F; c1(ccc(
    F)cc1)C2CN(C(C)=O)CCO2; CC(=O)N1CCO[CH](
    C1)c2ccc(F)cc2; CC(=O)N1CCOC(C1)c2ccc(cc
    2)F; CC(=O)N1CCO[C@@H](C1)c2ccc(F)cc2    		 1-[(2R)-2-(4-fluorophenyl)morpholin-4-yl]ethan-1-one
    41679
    T3K    		 2 C21 H30 N2 O5 InChI=1S/C21H30N2O5/c1-16
    (22-27-12-9-21(24)23-10-1
    3-26-14-11-23)17-7-8-19(2
    5-2)20(15-17)28-18-5-3-4-
    6-18/h7-8,15,18H,3-6,9-14
    H2,1-2H3/b22-16+;
    JXTYCFKAGIEBPC-CJLVFECKSA-N    		 C/C(=N\OCCC(=O)N1CCOCC1)/c2ccc(c(c2)OC3C
    CCC3)OC; COc1ccc(cc1OC2CCCC2)\C(C)=N\OCC
    C(=O)N3CCOCC3; COc1ccc(cc1OC2CCCC2)C(C)=
    NOCCC(=O)N3CCOCC3; CC(=NOCCC(=O)N1CCOCC1
    )c2ccc(c(c2)OC3CCCC3)OC    		 3-[(~{E})-1-(3-cyclopentyloxy-4-methoxy-phenyl)ethylideneamino]oxy-1-morpholin-4-yl-propan-1-one
    41680
    T3M
    CHEMBL1236145
    ZINC000058650700    		 1 C20 H19 N3 O5 InChI=1S/C20H19N3O5/c1-26
    -15-8-13(9-16(27-2)18(15)
    28-3)14-10-22-19(21)17(23
    -14)11-4-6-12(7-5-11)20(2
    4)25/h4-10H,1-3H3,(H2,21,
    22)(H,24,25);
    JOVBKEMPKRSFDQ-UHFFFAOYSA-N    		 COc1cc(cc(OC)c1OC)c2cnc(N)c(n2)c3ccc(cc3
    )C(O)=O; COc1cc(cc(c1OC)OC)c2cnc(c(n2)c3
    ccc(cc3)C(=O)O)N; O=C(O)c1ccc(cc1)c2nc(c
    nc2N)c3cc(OC)c(OC)c(OC)c3    		 4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]benzoic acid
    41681
    T3N
    ZINC000000093096    		 1 C10 H11 N O4 InChI=1S/C10H11NO4/c1-7(1
    2)11-8-2-4-9(5-3-8)15-6-1
    0(13)14/h2-5H,6H2,1H3,(H,
    11,12)(H,13,14);
    LYJCGBYEVXKOST-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(cc1)OCC(=O)O; CC(=O)Nc1ccc(
    OCC(O)=O)cc1    		 2-(4-acetamidophenoxy)ethanoic acid
    41682
    T3O
    DB08595
    ZINC000002496982    		 2 C17 H22 O2 InChI=1S/C17H22O2/c1-11-4
    -7-13-10-15(11)16(19-17(1
    3,2)3)12-5-8-14(18)9-6-12
    /h4-6,8-9,13,15-16,18H,7,
    10H2,1-3H3/t13-,15-,16-/m
    0/s1;
    BBZPJHFECDCNGT-BPUTZDHNSA-N    		 CC1=CC[C@H]2C[C@@H]1[C@@H](OC2(C)C)c3ccc
    (cc3)O; CC1=CC[C@H]2C[C@@H]1[C@@H](OC2(C
    )C)c3ccc(O)cc3; CC1=CC[CH]2C[CH]1[CH](OC
    2(C)C)c3ccc(O)cc3; CC1=CCC2CC1C(OC2(C)C)
    c3ccc(cc3)O; Oc1ccc(cc1)C3OC(C2CC=C(C3C2
    )C)(C)C    		 4-[(1S,2R,5S)-4,4,8-TRIMETHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL
    41683
    T3P
    CHEMBL408119
    ZINC000006521315    		 6 C10 H15 N2 O8 P InChI=1S/C10H15N2O8P/c1-5
    -3-12(10(15)11-9(5)14)8-2
    -6(7(4-13)19-8)20-21(16,1
    7)18/h3,6-8,13H,2,4H2,1H3
    ,(H,11,14,15)(H2,16,17,18
    )/t6-,7+,8+/m0/s1;
    XXYIANZGUOSQHY-XLPZGREQSA-N    		 CC1=CN([C@H]2C[C@H](O[P](O)(O)=O)[C@@H](
    CO)O2)C(=O)NC1=O; CC1=CN([CH]2C[CH](O[P]
    (O)(O)=O)[CH](CO)O2)C(=O)NC1=O; O=C1NC(=
    O)N(C=C1C)C2OC(C(OP(=O)(O)O)C2)CO; CC1=C
    N(C(=O)NC1=O)C2CC(C(O2)CO)OP(=O)(O)O; CC
    1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)C
    O)OP(=O)(O)O    		 THYMIDINE-3'-PHOSPHATE;
    ALPHA-ANOMERIC THYMIDINE-3'-PHOSPHATE
    41684
    T3Q
    ZINC000008436920    		 21 C16 H27 N3 O14 P2 InChI=1S/C16H27N3O14P2/c1
    -6-4-19(16(24)18-14(6)23)
    10-3-8(20)9(31-10)5-29-34
    (25,26)33-35(27,28)32-15-
    13(22)11(17)12(21)7(2)30-
    15/h4,7-13,15,20-22H,3,5,
    17H2,1-2H3,(H,25,26)(H,27
    ,28)(H,18,23,24)/t7-,8+,9
    -,10-,11+,12-,13-,15-/m1/
    s1;
    KVYJLJOGNUNRJK-HALQBZCBSA-N    		 O=P(OC1OC(C(O)C(N)C1O)C)(O)OP(=O)(O)OCC3
    OC(N2C=C(C(=O)NC2=O)C)CC3O; C[CH]1O[CH](
    O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH](C[CH]
    2O)N3C=C(C)C(=O)NC3=O)[CH](O)[CH](N)[CH]
    1O; CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2
    C(CC(O2)N3C=C(C(=O)NC3=O)C)O)O)N)O; C[C@
    @H]1[C@H]([C@@H]([C@H]([C@H](O1)O[P@](=O
    )(O)O[P@@](=O)(O)OC[C@@H]2[C@H](C[C@@H](
    O2)N3C=C(C(=O)NC3=O)C)O)O)N)O; C[C@H]1O[
    C@H](O[P@@](O)(=O)O[P@](O)(=O)OC[C@H]2O[
    C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](
    O)[C@@H](N)[C@@H]1O    		 [(3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl][hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate;
    thymidine-5'-diphosphate-alpha-D-3,6-dideoxy-3-aminoglucose
    41685
    T3R    		 0 C8 H17 N O2 InChI=1S/C8H17NO2/c1-6(2)
    4-5-7(9-3)8(10)11/h6-7,9H
    ,4-5H2,1-3H3,(H,10,11)/t7
    -/m0/s1;
    NEBSZBVQOBTMPC-ZETCQYMHSA-N    		 CC(C)CCC(C(=O)O)NC; CN[C@@H](CCC(C)C)C(O
    )=O; CN[CH](CCC(C)C)C(O)=O; CNC(CCC(C)C)
    C(=O)O; CC(C)CC[C@@H](C(=O)O)NC    		 N,5-dimethyl-L-norleucine
    41686
    T3S
    CHEMBL460910
    DB08596
    ZINC000040864131    		 1 C15 H23 N3 O4 InChI=1S/C15H23N3O4/c1-10
    -8-18(15(21)16-14(10)20)1
    3-7-11(19)12(22-13)9-17-5
    -3-2-4-6-17/h8,11-13,19H,
    2-7,9H2,1H3,(H,16,20,21)/
    t11-,12+,13+/m0/s1;
    GMOUOGHZJCSNOZ-YNEHKIRRSA-N    		 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2
    )CN3CCCCC3)O; CC1=CN([CH]2C[CH](O)[CH](C
    N3CCCCC3)O2)C(=O)NC1=O; O=C1NC(=O)N(C=C1
    C)C2OC(C(O)C2)CN3CCCCC3; CC1=CN([C@H]2C[
    C@H](O)[C@@H](CN3CCCCC3)O2)C(=O)NC1=O; C
    C1=CN(C(=O)NC1=O)C2CC(C(O2)CN3CCCCC3)O    		 5'-deoxy-5'-piperidin-1-ylthymidine
    41687
    T3T
    CHEMBL1340204
    ZINC000000795103    		 2 C14 H14 N2 O2 InChI=1S/C14H14N2O2/c1-2-
    6-16-12(3-1)9-15-8-11-4-5
    -13-14(7-11)18-10-17-13/h
    1-7,15H,8-10H2;
    KZQVJMBMNZMAGV-UHFFFAOYSA-N    		 c1ccnc(c1)CNCc2ccc3c(c2)OCO3; C1Oc2ccc(C
    NCc3ccccn3)cc2O1    		 1-(1,3-benzodioxol-5-yl)-~{N}-(pyridin-2-ylmethyl)methanamine
    41688
    T3U
    CHEMBL5596916    		 1 C22 H20 Cl N5 O4 S InChI=1S/C22H20ClN5O4S/c1
    -13-16(22(29)27-33(30,31)
    28(2)3)11-17(15-6-7-26-21
    (13)15)14-4-5-18(23)19(10
    -14)32-20-12-24-8-9-25-20
    /h4-12,26H,1-3H3,(H,27,29
    );
    ZCEDSBRRQLSVCI-UHFFFAOYSA-N    		 CN(C)[S](=O)(=O)NC(=O)c1cc(c2ccc(Cl)c(Oc
    3cnccn3)c2)c4cc[nH]c4c1C; Cc1c(cc(c2c1[n
    H]cc2)c3ccc(c(c3)Oc4cnccn4)Cl)C(=O)NS(=O
    )(=O)N(C)C    		 4-(4-chloranyl-3-pyrazin-2-yloxy-phenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide
    41689
    T3V    		 1 C12 H15 F N2 O3 S InChI=1S/C12H15FN2O3S/c1-
    10(16)14-6-8-15(9-7-14)19
    (17,18)12-5-3-2-4-11(12)1
    3/h2-5H,6-9H2,1H3;
    IMFVSIUUYBHKNQ-UHFFFAOYSA-N    		 N2(CCN(S(c1ccccc1F)(=O)=O)CC2)C(=O)C; CC
    (=O)N1CCN(CC1)[S](=O)(=O)c2ccccc2F; CC(=
    O)N1CCN(CC1)S(=O)(=O)c2ccccc2F    		 1-{4-[(2-fluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one
    41690
    T3W    		 2 C12 H8 I N3 O InChI=1S/C12H8IN3O/c13-9-
    3-1-8(2-4-9)10-7-16-11(15
    -10)5-6-14-12(16)17/h1-4,
    6-7H,5H2;
    JYLKLWHWBQXQPC-UHFFFAOYSA-N    		 c1cc(ccc1c2cn3c(n2)CC=NC3=O)I; Ic1ccc(cc
    1)c2cn3C(=O)N=CCc3n2    		 2-(4-iodophenyl)-8~{H}-imidazo[1,2-c]pyrimidin-5-one
    41691
    T3X
    CHEMBL2316582
    DB16185
    ZINC000095594040    		 6 C29 H27 F3 N6 O InChI=1S/C29H27F3N6O/c1-1
    9-3-5-22(14-21(19)6-4-20-
    13-24-17-34-36-27(24)33-1
    6-20)28(39)35-25-8-7-23(2
    6(15-25)29(30,31)32)18-38
    -11-9-37(2)10-12-38/h3,5,
    7-8,13-17H,9-12,18H2,1-2H
    3,(H,35,39)(H,33,34,36);
    TZKBVRDEOITLRB-UHFFFAOYSA-N    		 Cc1ccc(cc1C#Cc2cc3cn[nH]c3nc2)C(=O)Nc4cc
    c(c(c4)C(F)(F)F)CN5CCN(CC5)C; CN1CCN(CC1
    )Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc4cnc5[nH]
    ncc5c4)cc2C(F)(F)F; FC(F)(F)c1cc(ccc1CN1
    CCN(C)CC1)NC(=O)c1cc(C#Cc2cc3cn[NH]c3nc2
    )c(C)cc1    		 4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-3-[(1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide
    41692
    T3Y
    CHEMBL1092710
    ZINC000095537394    		 38 C28 H24 O16 S4 InChI=1S/C28H24O16S4/c29-
    25-13-1-14-6-22(46(36,37)
    38)8-16(26(14)30)3-18-10-
    24(48(42,43)44)12-20(28(1
    8)32)4-19-11-23(47(39,40)
    41)9-17(27(19)31)2-15(25)
    7-21(5-13)45(33,34)35/h5-
    12,29-32H,1-4H2,(H,33,34,
    35)(H,36,37,38)(H,39,40,4
    1)(H,42,43,44);
    JFYBCAFLVNKHHG-UHFFFAOYSA-N    		 c1c(cc2c(c1Cc3cc(cc(c3O)Cc4cc(cc(c4O)Cc5
    cc(cc(c5O)C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)
    (=O)O)O)S(=O)(=O)O; Oc1c2Cc3cc(cc(Cc4cc(
    cc(Cc5cc(cc(Cc1cc(c2)[S](O)(=O)=O)c5O)[S
    ](O)(=O)=O)c4O)[S](O)(=O)=O)c3O)[S](O)(=
    O)=O; O=S(=O)(O)c1cc5c(O)c(c1)Cc2c(O)c(c
    c(c2)S(=O)(=O)O)Cc3c(O)c(cc(c3)S(=O)(=O)
    O)Cc4cc(cc(c4O)C5)S(=O)(=O)O    		 25,26,27,28-tetrahydroxypentacyclo[19.3.1.1~3,7~.1~9,13~.1~15,19~]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-5,11,17,23-tetrasulfonic acid;
    5,11,17,23-tetra-sulphonato-calix[4]arene-25,26,27,28-tetrol
    41693
    T3Z
    ZINC000025773506    		 2 C12 H16 N2 O InChI=1S/C12H16N2O/c1-8-4
    -3-5-11(13-8)12(15)14-9(2
    )10-6-7-10/h3-5,9-10H,6-7
    H2,1-2H3,(H,14,15)/t9-/m1
    /s1;
    HZPLHNFJXLSHCY-SECBINFHSA-N    		 C[C@@H](NC(=O)c1cccc(C)n1)C2CC2; Cc1cccc
    (n1)C(=O)N[C@H](C)C2CC2; Cc1cccc(n1)C(=O
    )NC(C)C2CC2; C[CH](NC(=O)c1cccc(C)n1)C2C
    C2    		 (R)-N-(1-cyclopropylethyl)-6-methylpicolinamide;
    ~{N}-[(1~{R})-1-cyclopropylethyl]-6-methyl-pyridine-2-carboxamide
    41694
    T40
    CHEMBL3764967
    ZINC000204955815    		 1 C21 H23 N3 O InChI=1S/C21H23N3O/c1-15-
    3-2-4-18-19(15)13-20(23-2
    1(18)25)17-7-5-16(6-8-17)
    14-24-11-9-22-10-12-24/h2
    -8,13,22H,9-12,14H2,1H3,(
    H,23,25);
    ZZCWXOKQTXSKMI-UHFFFAOYSA-N    		 Cc1cccc2C(=O)NC(=Cc12)c3ccc(CN4CCNCC4)cc
    3; O=C1c4cccc(c4C=C(N1)c2ccc(cc2)CN3CCNC
    C3)C; Cc1cccc2c1C=C(NC2=O)c3ccc(cc3)CN4C
    CNCC4    		 5-methyl-3-[4-(piperazin-1-ylmethyl)phenyl]isoquinolin-1(2H)-one
    41695
    T41
    ZINC000058638671    		 0 C11 H17 N2 O9 P InChI=1S/C11H17N2O9P/c1-5
    -3-13(11(16)12-9(5)15)10-
    8(20-2)7(14)6(22-10)4-21-
    23(17,18)19/h3,6-8,10,14H
    ,4H2,1-2H3,(H,12,15,16)(H
    2,17,18,19)/t6-,7-,8+,10-
    /m1/s1;
    AMKCISYJIZUJJQ-BDNRQGISSA-N    		 CC1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@
    H](O2)COP(=O)(O)O)O)OC; CO[CH]1[CH](O)[C
    H](CO[P](O)(O)=O)O[CH]1N2C=C(C)C(=O)NC2=
    O; CC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(
    O)O)O)OC; CO[C@H]1[C@H](O)[C@@H](CO[P](O
    )(O)=O)O[C@H]1N2C=C(C)C(=O)NC2=O; N1(C(N
    C(C(C)=C1)=O)=O)C2C(OC)C(C(O2)COP(=O)(O)
    O)O    		 1-(2-O-METHYL-BETA-D-ARABINOFURANOSYL)THYMIDINE 5'-MONOPHOSPHATE
    41696
    T42
    ZINC000195751069    		 1 C30 H39 B N4 O7 InChI=1S/C30H39BN4O7/c1-4
    1-19-9-15-25(31(39)40)32-
    28(36)24-14-8-16-35(24)29
    (37)27(33-30(38)34-17-20-
    42-21-18-34)26(22-10-4-2-
    5-11-22)23-12-6-3-7-13-23
    /h2-8,10-14,16,25-27,30,3
    3,38-40H,9,15,17-21H2,1H3
    ,(H,32,36)/t25-,27+,30-/m
    0/s1;
    DTJORIMAIDQZOF-NSROOHRNSA-N    		 COCCC[C@H](NC(=O)c1cccn1C(=O)[C@H](N[C@H
    ](O)N2CCOCC2)C(c3ccccc3)c4ccccc4)B(O)O;
    B([C@H](CCCOC)NC(=O)c1cccn1C(=O)[C@@H](C
    (c2ccccc2)c3ccccc3)N[C@@H](N4CCOCC4)O)(O
    )O; B(C(CCCOC)NC(=O)c1cccn1C(=O)C(C(c2cc
    ccc2)c3ccccc3)NC(N4CCOCC4)O)(O)O; O=C(NC
    (B(O)O)CCCOC)c1cccn1C(=O)C(NC(O)N2CCOCC2
    )C(c3ccccc3)c4ccccc4; COCCC[CH](NC(=O)c1
    cccn1C(=O)[CH](N[CH](O)N2CCOCC2)C(c3cccc
    c3)c4ccccc4)B(O)O    		 MORPHOLINO-DIPHENYLALANINE-METHOXYPROPYLBORONIC ACID
    41697
    T43
    CHEMBL5416788    		 1 C30 H35 F4 N5 O4 S2 InChI=1S/C30H35F4N5O4S2/c
    1-28(2,3)22(38-27(43)30(3
    2,33)34)26(42)39-12-14-18
    (29(14,4)5)20(39)24(44)36
    -16(11-13-9-10-35-23(13)4
    1)21(40)25-37-19-15(31)7-
    6-8-17(19)45-25/h6-8,13-1
    4,16,18,20,22H,9-12H2,1-5
    H3,(H,35,41)(H,36,44)(H,3
    8,43)/t13-,14-,16-,18-,20
    -,22+/m0/s1;
    GDKLDALGJZVEKT-MCUUEWDYSA-N    		 CC(C)(C)[CH](NC(=O)C(F)(F)F)C(=O)N1C[CH]
    2[CH]([CH]1C(=S)N[CH](C[CH]3CCNC3=O)C(=O
    )c4sc5cccc(F)c5n4)C2(C)C; CC1([C@@H]2[C@
    H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)
    C(F)(F)F)C(=S)N[C@@H](C[C@@H]3CCNC3=O)C(
    =O)c4nc5c(cccc5s4)F)C; CC(C)(C)[C@H](NC(
    =O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C
    (=S)N[C@@H](C[C@@H]3CCNC3=O)C(=O)c4sc5cc
    cc(F)c5n4)C2(C)C; FC(F)(F)C(=O)NC(C(=O)N
    1CC2C(C1C(=S)NC(CC1CCNC1=O)C(=O)c1nc3c(F
    )cccc3s1)C2(C)C)C(C)(C)C; CC1(C2C1C(N(C2
    )C(=O)C(C(C)(C)C)NC(=O)C(F)(F)F)C(=S)NC(
    CC3CCNC3=O)C(=O)c4nc5c(cccc5s4)F)C    		 2,2,2-trifluoro-N-{(2S)-1-[(1R,2S,5S)-2-({(2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamothioyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl}acetamide
    41698
    T44
    CHEMBL1624
    DB00451
    ZINC000003830993    		 70 C15 H11 I4 N O4 InChI=1S/C15H11I4NO4/c16-
    8-4-7(5-9(17)13(8)21)24-1
    4-10(18)1-6(2-11(14)19)3-
    12(20)15(22)23/h1-2,4-5,1
    2,21H,3,20H2,(H,22,23)/t1
    2-/m0/s1;
    XUIIKFGFIJCVMT-LBPRGKRZSA-N    		 c1c(cc(c(c1I)Oc2cc(c(c(c2)I)O)I)I)C[C@@H
    ](C(=O)O)N; N[CH](Cc1cc(I)c(Oc2cc(I)c(O)
    c(I)c2)c(I)c1)C(O)=O; O=C(O)C(N)Cc2cc(I)
    c(Oc1cc(I)c(O)c(I)c1)c(I)c2; N[C@@H](Cc1
    cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O;
    c1c(cc(c(c1I)Oc2cc(c(c(c2)I)O)I)I)CC(C(
    =O)O)N    		 3,5,3',5'-TETRAIODO-L-THYRONINE
    41699
    T45
    ZINC000016052238    		 0 C4 H5 N3 O2 InChI=1S/C4H5N3O2/c1-9-4(
    8)3-2-5-7-6-3/h2H,1H3,(H,
    5,6,7);
    FZXQUCUWEZQIHL-UHFFFAOYSA-N    		 COC(=O)c1cn[nH]n1; O=C(OC)c1nnnc1 METHYL 2H-1,2,3-TRIAZOLE-4-CARBOXYLATE
    41700
    T46
    ZINC000018206939    		 6 C16 H24 N2 O15 P2 InChI=1S/C16H24N2O15P2/c1
    -6-4-18(16(24)17-14(6)23)
    10-3-8(19)9(31-10)5-29-34
    (25,26)33-35(27,28)32-15-
    13(22)12(21)11(20)7(2)30-
    15/h4,7-10,12-13,15,19,21
    -22H,3,5H2,1-2H3,(H,25,26
    )(H,27,28)(H,17,23,24)/t7
    -,8+,9-,10-,12+,13-,15-/m
    1/s1;
    PSXWNITXWWECNY-UCBTUHGZSA-N    		 CC1C(=O)C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C
    (CC(O2)N3C=C(C(=O)NC3=O)C)O)O)O; O=C1C(=
    CN(C(=O)N1)C2OC(C(O)C2)COP(=O)(OP(=O)(OC
    3OC(C(=O)C(O)C3O)C)O)O)C; C[CH]1O[CH](O[
    P](O)(=O)O[P](O)(=O)OC[CH]2O[CH](C[CH]2O
    )N3C=C(C)C(=O)NC3=O)[CH](O)[CH](O)C1=O;
    C[C@@H]1C(=O)[C@@H]([C@H]([C@H](O1)OP(=O
    )(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N
    3C=C(C(=O)NC3=O)C)O)O)O; C[C@H]1O[C@H](O
    [P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H](C[C@
    @H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@@H](
    O)C1=O    		 dTDP-4-keto-6-deoxyglucose
    41701
    T47    		 1 C13 H17 Cl N2 O InChI=1S/C13H17ClN2O/c1-1
    1(17)16-7-5-15(6-8-16)10-
    12-3-2-4-13(14)9-12/h2-4,
    9H,5-8,10H2,1H3;
    OACABXAYQRNFDV-UHFFFAOYSA-N    		 CC(=O)N1CCN(CC1)Cc2cccc(c2)Cl; N1(CCN(C(
    C)=O)CC1)Cc2cccc(c2)Cl; CC(=O)N1CCN(CC1)
    Cc2cccc(Cl)c2    		 1-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}ethan-1-one
    41702
    T48
    ZINC000058638673    		 0 C11 H17 N2 O8 P InChI=1S/C11H17N2O8P/c1-5
    -3-13(11(17)12-10(5)16)7-
    2-8(14)6(9(7)15)4-21-22(1
    8,19)20/h3,6-9,14-15H,2,4
    H2,1H3,(H,12,16,17)(H2,18
    ,19,20)/t6-,7+,8+,9+/m1/s
    1;
    XBCGTBYCRNQMDB-XGEHTFHBSA-N    		 O=P(O)(O)OCC2C(O)C(N1C=C(C(=O)NC1=O)C)CC
    2O; CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O
    )(O)=O)[C@@H]2O)C(=O)NC1=O; CC1=CN(C(=O)
    NC1=O)[C@H]2C[C@@H]([C@H]([C@@H]2O)COP(=
    O)(O)O)O; CC1=CN(C(=O)NC1=O)C2CC(C(C2O)C
    OP(=O)(O)O)O; CC1=CN([CH]2C[CH](O)[CH](C
    O[P](O)(O)=O)[CH]2O)C(=O)NC1=O    		 6'-ALPHA-HYDROXY CARBOCYCLIC THYMIDINE 5'-MONOPHOSPHATE
    41703
    T49    		 0 C10 H15 N2 O7 P S InChI=1S/C10H15N2O7PS/c1-
    5-3-12(10(15)11-9(5)14)8-
    2-6(13)7(21-8)4-19-20(16,
    17)18/h3,6-8,13H,2,4H2,1H
    3,(H,11,14,15)(H2,16,17,1
    8)/t6-,7+,8+/m0/s1;
    VXWYIYUPUKWYJB-XLPZGREQSA-N    		 O=C1NC(=O)N(C=C1C)C2SC(C(O)C2)COP(=O)(O)
    O; CC1=CN(C(=O)NC1=O)C2CC(C(S2)COP(=O)(O
    )O)O; CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C
    @H](S2)COP(=O)(O)O)O; CC1=CN([CH]2C[CH](
    O)[CH](CO[P](O)(O)=O)S2)C(=O)NC1=O; CC1=
    CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)S
    2)C(=O)NC1=O    		 S4'-2'DEOXYTHYMIDINE 5'-MONOPHOSPHATE
    41704
    T4A
    CHEMBL549748
    DB01751
    ZINC000008681598    		 7 C14 H8 I4 O4 InChI=1S/C14H8I4O4/c15-8-
    4-7(5-9(16)13(8)21)22-14-
    10(17)1-6(2-11(14)18)3-12
    (19)20/h1-2,4-5,21H,3H2,(
    H,19,20);
    PPJYSSNKSXAVDB-UHFFFAOYSA-N    		 c1c(cc(c(c1I)Oc2cc(c(c(c2)I)O)I)I)CC(=O)
    O; OC(=O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(
    I)c1; Ic2cc(Oc1c(I)cc(cc1I)CC(=O)O)cc(I)
    c2O    		 3,3',5,5'-TETRAIODOTHYROACETIC ACID
    41705
    T4B
    CHEMBL247920
    ZINC000001549397    		 5 C31 H26 N2 O3 InChI=1S/C31H26N2O3/c1-2-
    27-30(22-12-5-3-6-13-22)3
    1(23-14-7-4-8-15-23)32-33
    (27)28-19-10-9-18-26(28)2
    4-16-11-17-25(20-24)36-21
    -29(34)35/h3-20H,2,21H2,1
    H3,(H,34,35);
    SJRVJRYZAQYCEE-UHFFFAOYSA-N    		 CCc1c(c(nn1c2ccccc2c3cccc(c3)OCC(=O)O)c4
    ccccc4)c5ccccc5; CCc1n(nc(c2ccccc2)c1c3c
    cccc3)c4ccccc4c5cccc(OCC(O)=O)c5; O=C(O)
    COc5cccc(c1ccccc1n2nc(c(c2CC)c3ccccc3)c4
    ccccc4)c5    		 ((2'-(5-ETHYL-3,4-DIPHENYL-1H-PYRAZOL-1-YL)-3-BIPHENYLYL)OXY)ACETIC ACID
    41706
    T4C
    CHEMBL5597558    		 1 C15 H10 Cl N O2 InChI=1S/C15H10ClNO2/c16-
    11-3-1-9(2-4-11)13-7-10(1
    5(18)19)8-14-12(13)5-6-17
    -14/h1-8,17H,(H,18,19);
    QSVCYCVGLSKBCQ-UHFFFAOYSA-N    		 c1cc(ccc1c2cc(cc3c2cc[nH]3)C(=O)O)Cl; OC
    (=O)c1cc2[nH]ccc2c(c1)c3ccc(Cl)cc3    		 4-(4-chlorophenyl)-1~{H}-indole-6-carboxylic acid
    41707
    T4D
    ZINC000007308587    		 1 C13 H15 N3 O3 S InChI=1S/C13H15N3O3S/c1-1
    1(17)15-6-8-16(9-7-15)20(
    18,19)13-5-3-2-4-12(13)10
    -14/h2-5H,6-9H2,1H3;
    GOCXXCRVJCAULM-UHFFFAOYSA-N    		 CC(=O)N1CCN(CC1)S(=O)(=O)c2ccccc2C#N; N1
    (CCN(CC1)C(C)=O)S(c2ccccc2C#N)(=O)=O; CC
    (=O)N1CCN(CC1)[S](=O)(=O)c2ccccc2C#N    		 2-[(4-acetylpiperazin-1-yl)sulfonyl]benzonitrile
    41708
    T4E
    CHEMBL2024114
    ZINC000084602037    		 4 C15 H11 Cl N4 O InChI=1S/C15H11ClN4O/c16-
    11-8-10(6-7-12(11)21)14-1
    3(18-15(17)20-19-14)9-4-2
    -1-3-5-9/h1-8,21H,(H2,17,
    18,20);
    ZHUZHTHIEMXLRA-UHFFFAOYSA-N    		 c1ccc(cc1)c2c(nnc(n2)N)c3ccc(c(c3)Cl)O;
    Nc1nnc(c2ccc(O)c(Cl)c2)c(n1)c3ccccc3; Cl
    c3cc(c1nnc(nc1c2ccccc2)N)ccc3O    		 4-(3-amino-5-phenyl-1,2,4-triazin-6-yl)-2-chlorophenol
    41709
    T4F
    CHEMBL3933831
    ZINC000200999823    		 1 C25 H46 N4 O5 S InChI=1S/C25H46N4O5S/c1-2
    4(2)18-12-13-25(24,3)21(1
    6-18)27-22(30)20(15-17-9-
    5-4-6-10-17)29-35(33,34)2
    8-19(23(31)32)11-7-8-14-2
    6/h17-21,28-29H,4-16,26H2
    ,1-3H3,(H,27,30)(H,31,32)
    /t18-,19+,20+,21+,25+/m1/
    s1;
    IQHARPQKKWCGEY-PHGOAHNDSA-N    		 CC1(C)[CH]2CC[C]1(C)[CH](C2)NC(=O)[CH](C
    C3CCCCC3)N[S](=O)(=O)N[CH](CCCCN)C(O)=O;
    C[C@@]12CC[C@@H](C1(C)C)C[C@@H]2NC(=O)[
    C@H](CC3CCCCC3)NS(=O)(=O)N[C@@H](CCCCN)C
    (=O)O; CC1(C)[C@@H]2CC[C@@]1(C)[C@H](C2)
    NC(=O)[C@H](CC3CCCCC3)N[S](=O)(=O)N[C@@H
    ](CCCCN)C(O)=O; CC1(C2CCC1(C(C2)NC(=O)C(
    CC3CCCCC3)NS(=O)(=O)NC(CCCCN)C(=O)O)C)C    		 (2~{S})-6-azanyl-2-[[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(1~{R},2~{S},4~{R})-1,7,7-trimethyl-2-bicyclo[2.2.1]hepta nyl]amino]propan-2-yl]sulfamoylamino]hexanoic acid;
    tafCPB
    41710
    T4G
    CHEMBL2024115
    ZINC000084602040    		 1 C16 H15 N5 InChI=1S/C16H15N5/c1-10-8
    -13(9-11(2)18-10)15-14(19
    -16(17)21-20-15)12-6-4-3-
    5-7-12/h3-9H,1-2H3,(H2,17
    ,19,21);
    SORFNYWLKDSNNF-UHFFFAOYSA-N    		 n2c(nnc(c1cc(nc(c1)C)C)c2c3ccccc3)N; Cc1
    cc(cc(n1)C)c2c(nc(nn2)N)c3ccccc3; Cc1cc(
    cc(C)n1)c2nnc(N)nc2c3ccccc3    		 6-(2,6-dimethylpyridin-4-yl)-5-phenyl-1,2,4-triazin-3-amine
    41711
    T4H    		 1 C12 H11 Cl N2 O3 S InChI=1S/C12H11ClN2O3S/c1
    3-9-3-1-2-8(6-9)11(17)14-
    4-5-15-10(16)7-19-12(15)1
    8/h1-3,6H,4-5,7H2,(H,14,1
    7);
    CWILDSFKHIQHCJ-UHFFFAOYSA-N    		 c1cc(cc(c1)Cl)C(=O)NCCN2C(=O)CSC2=O; Clc
    1cccc(c1)C(=O)NCCN2C(=O)CSC2=O    		 3-Chloro-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]benzamide;
    ~{N}-[2-[2,4-bis(oxidanylidene)-1,3-thiazolidin-3-yl]ethyl]-3-chloranyl-benzamide
    41712
    T4I    		 1 C28 H24 N2 O5 InChI=1S/C28H24N2O5/c1-16
    -20(26(33)25-22(31)8-5-9-
    23(25)32)12-13-21-24(16)2
    7(34)30(28(35)29(21)2)15-
    17-10-11-18-6-3-4-7-19(18
    )14-17/h3-4,6-7,10-14,31H
    ,5,8-9,15H2,1-2H3;
    GHRJMVCPLXTDDU-UHFFFAOYSA-N    		 CN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)c4c(C)c(c
    cc14)C(=O)C5=C(O)CCCC5=O; Cc1c(ccc2c1C(=
    O)N(C(=O)N2C)Cc3ccc4ccccc4c3)C(=O)C5=C(C
    CCC5=O)O    		 1,5-dimethyl-3-(naphthalen-2-ylmethyl)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
    41713
    T4J    		 1 C13 H16 N2 O2 S InChI=1S/C13H16N2O2S/c1-1
    0(16)14-12-4-2-3-11(9-12)
    13(17)15-5-7-18-8-6-15/h2
    -4,9H,5-8H2,1H3,(H,14,16);
    GUMMRKWNILQOGK-UHFFFAOYSA-N    		 CC(=O)Nc1cccc(c1)C(=O)N2CCSCC2; N1(CCSCC
    1)C(c2cccc(c2)NC(C)=O)=O    		 N-[3-(thiomorpholine-4-carbonyl)phenyl]acetamide
    41714
    T4K
    ZINC000098209432    		 12 C24 H35 N4 O19 P3 InChI=1S/C24H35N4O19P3/c1
    -10-7-28(24(34)27-22(10)3
    3)17-4-15(29)16(45-17)9-4
    3-49(38,39)47-50(40,41)46
    -23-21(32)20(31)18(12(3)4
    4-23)26-6-14-13(8-42-48(3
    5,36)37)5-25-11(2)19(14)3
    0/h5-7,12,15-18,20-21,23,
    29-32H,4,8-9H2,1-3H3,(H,3
    8,39)(H,40,41)(H,27,33,34
    )(H2,35,36,37)/b26-6+/t12
    -,15+,16-,17-,18-,20+,21-
    ,23-/m1/s1;
    LEIRFGMKEVPNBT-ZBVJAJKCSA-N    		 O=P(OC2OC(C(/N=C/c1c(cnc(c1O)C)COP(=O)(O
    )O)C(O)C2O)C)(O)OP(=O)(O)OCC4OC(N3C=C(C(
    =O)NC3=O)C)CC4O; C[C@H]1O[C@H](O[P@@](O)
    (=O)O[P@@](O)(=O)OC[C@H]2O[C@H](C[C@@H]2
    O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@@H](O)[C
    @@H]1N=Cc4c(O)c(C)ncc4CO[P](O)(O)=O; C[C
    H]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[
    CH](C[CH]2O)N3C=C(C)C(=O)NC3=O)[CH](O)[C
    H](O)[CH]1N=Cc4c(O)c(C)ncc4CO[P](O)(O)=O
    ; Cc1c(c(c(cn1)COP(=O)(O)O)C=NC2C(OC(C(C
    2O)O)OP(=O)(O)OP(=O)(O)OCC3C(CC(O3)N4C=C
    (C(=O)NC4=O)C)O)C)O; Cc1c(c(c(cn1)COP(=O
    )(O)O)\C=N\[C@@H]2[C@H](O[C@@H]([C@@H]([
    C@H]2O)O)O[P@](=O)(O)O[P@](=O)(O)OC[C@@H
    ]3[C@H](C[C@@H](O3)N4C=C(C(=O)NC4=O)C)O)
    C)O    		 (2R,3R,4S,5S,6R)-3,4-DIHYDROXY-5-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)IMINO]-6-METHYLTETRAHYDRO-2H-PYRAN-2-YL [(2R,3S,5R)-3-HYDROXY-5-(5-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)TETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE
    41715
    T4L
    ZINC000169702559    		 1 C19 H28 N8 O InChI=1S/C19H28N8O/c1-11(
    2)14-8-16(26-25-14)22-17-
    13-9-20-27-18(13)24-19(23
    -17)21-15(10-28)12-6-4-3-
    5-7-12/h8-9,11-12,15,28H,
    3-7,10H2,1-2H3,(H4,20,21,
    22,23,24,25,26,27)/t15-/m
    0/s1;
    ISQKTZJQIVTQSH-HNNXBMFYSA-N    		 CC(C)c1cc(n[nH]1)Nc2c3cn[nH]c3nc(n2)NC(C
    O)C4CCCCC4; CC(C)c1cc(n[nH]1)Nc2c3cn[nH]
    c3nc(n2)N[C@@H](CO)C4CCCCC4; CC(C)c1[nH]
    nc(Nc2nc(N[C@@H](CO)C3CCCCC3)nc4[nH]ncc2
    4)c1; CC(C)c1cc(Nc2nc(NC(CO)C3CCCCC3)nc3
    [NH]ncc23)n[NH]1; CC(C)c1[nH]nc(Nc2nc(N[
    CH](CO)C3CCCCC3)nc4[nH]ncc24)c1    		 (2R)-2-cyclohexyl-2-[(4-{[5-(propan-2-yl)-1H-pyrazol-3-yl]amino}-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]ethan-1-ol
    41716
    T4M
    ZINC000000387735    		 1 C14 H15 N O InChI=1S/C14H15NO/c1-10(1
    5-11(2)16)13-9-5-7-12-6-3
    -4-8-14(12)13/h3-10H,1-2H
    3,(H,15,16)/t10-/m1/s1;
    RFWQKLFRYNTMOB-SNVBAGLBSA-N    		 c1(cccc2c1cccc2)C(NC(=O)C)C; C[C@@H](c1c
    ccc2c1cccc2)NC(=O)C; CC(c1cccc2c1cccc2)N
    C(=O)C; C[CH](NC(C)=O)c1cccc2ccccc12; C[
    C@@H](NC(C)=O)c1cccc2ccccc12    		 N-[(1R)-1-(naphthalen-1-yl)ethyl]acetamide
    41717
    T4N
    ZINC000000052833    		 2 C13 H16 N2 O3 S InChI=1S/C13H16N2O3S/c1-1
    8-10-4-2-9(3-5-10)15-12(1
    6)8-11-13(17)14-6-7-19-11
    /h2-5,11H,6-8H2,1H3,(H,14
    ,17)(H,15,16)/t11-/m0/s1;
    NWPAXMXJJARHNG-NSHDSACASA-N    		 COc1ccc(cc1)NC(=O)C[C@H]2C(=O)NCCS2; COc
    1ccc(cc1)NC(=O)CC2C(=O)NCCS2; COc1ccc(NC
    (=O)C[CH]2SCCNC2=O)cc1; COc1ccc(NC(=O)C[
    C@@H]2SCCNC2=O)cc1    		 ~{N}-(4-methoxyphenyl)-2-[(2~{S})-3-oxidanylidenethiomorpholin-2-yl]ethanamide
    41718
    T4O
    CHEMBL5597404    		 1 C23 H21 Cl N4 O4 S InChI=1S/C23H21ClN4O4S/c1
    -14-17(23(29)27-33(30,31)
    28(2)3)13-18(16-9-11-26-2
    2(14)16)15-7-8-19(24)20(1
    2-15)32-21-6-4-5-10-25-21
    /h4-13,26H,1-3H3,(H,27,29
    );
    ABQBTGKORANNEM-UHFFFAOYSA-N    		 Cc1c(cc(c2c1[nH]cc2)c3ccc(c(c3)Oc4ccccn4
    )Cl)C(=O)NS(=O)(=O)N(C)C; CN(C)[S](=O)(=
    O)NC(=O)c1cc(c2ccc(Cl)c(Oc3ccccn3)c2)c4c
    c[nH]c4c1C    		 4-(4-chloranyl-3-pyridin-2-yloxy-phenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide
    41719
    T4P
    DB03973
    ZINC000032304140    		 4 C13 H21 N4 O11 P InChI=1S/C13H21N4O11P/c18
    -5-7(20)9(21)6(19)4-17-10
    -8(11(22)15-12(23)14-10)1
    6(13(17)24)2-1-3-28-29(25
    ,26)27/h6-7,9,18-21H,1-5H
    2,(H2,25,26,27)(H2,14,15,
    22,23)/t6-,7-,9-/m1/s1;
    KPHFGOGGKPGLTM-ZXFLCMHBSA-N    		 C(CN1C2=C(NC(=O)NC2=O)N(C1=O)C[C@H]([C@H
    ]([C@@H](CO)O)O)O)COP(=O)(O)O; OC[CH](O)
    [CH](O)[CH](O)CN1C(=O)N(CCCO[P](O)(O)=O)
    C2=C1NC(=O)NC2=O; OC[C@@H](O)[C@H](O)[C@
    H](O)CN1C(=O)N(CCCO[P](O)(O)=O)C2=C1NC(=
    O)NC2=O; C(CN1C2=C(NC(=O)NC2=O)N(C1=O)CC
    (C(C(CO)O)O)O)COP(=O)(O)O; O=C1C2=C(NC(=
    O)N1)N(C(=O)N2CCCOP(=O)(O)O)CC(O)C(O)C(O
    )CO    		 3-{2,6,8-TRIOXO-9-[(2R,3R,4R)-2,3,4,5-TETRAHYDROXYPENTYL]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}PROPYL DIHYDROGEN PHOSPHATE
    41720
    T4Q    		 1 C17 H16 N2 O S2 InChI=1S/C17H16N2OS2/c18-
    12-13-6-1-3-8-15(13)22-16
    -9-4-2-7-14(16)17(20)19-1
    0-5-11-21/h1-4,6-9,21H,5,
    10-11H2,(H,19,20);
    GHSJGVJIDUIVOP-UHFFFAOYSA-N    		 SCCCNC(=O)c1ccccc1Sc2ccccc2C#N; c1ccc(c(
    c1)C#N)Sc2ccccc2C(=O)NCCCS    		 2-(2-cyanophenyl)sulfanyl-~{N}-(3-sulfanylpropyl)benzamide
    41721
    T4R
    CHEMBL5433460
    ZINC000089224608    		 1 C3 H3 I N2 InChI=1S/C3H3IN2/c4-3-1-2
    -5-6-3/h1-2H,(H,5,6);
    RUKDVLFJSMVBLV-UHFFFAOYSA-N    		 c1cn[nH]c1I; Ic1ccn[NH]1; Ic1[nH]ncc1 5-iodo-1H-pyrazole
    41722
    T4S    		 0 C10 H15 N2 O7 P Se InChI=1S/C10H15N2O7PSe/c1
    -5-3-12(10(14)11-9(5)21)8
    -2-6(13)7(19-8)4-18-20(15
    ,16)17/h3,6-8,13H,2,4H2,1
    H3,(H,11,14,21)(H2,15,16,
    17)/t6-,7+,8+/m0/s1;
    HXENXQZDSWUILN-XLPZGREQSA-N    		 CC1=CN(C(=O)N=C1[SeH])C2CC(C(O2)COP(=O)(
    O)O)O; CC1=CN([CH]2C[CH](O)[CH](CO[P](O)
    (O)=O)O2)C(=O)N=C1[SeH]; CC1=CN([C@H]2C[
    C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N=C1
    [SeH]; O=C1N=C([SeH])C(=CN1C2OC(C(O)C2)C
    OP(=O)(O)O)C; CC1=CN(C(=O)N=C1[SeH])[C@H
    ]2C[C@@H]([C@H](O2)COP(=O)(O)O)O    		 1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-4-HYDROSELENO-5-METHYLPYRIMIDIN-2(1H)-ONE
    41723
    T4T
    CHEMBL187734
    DB18802
    ZINC000008035065    		 2 C16 H32 O2 S InChI=1S/C16H32O2S/c1-2-3
    -4-5-6-7-8-9-10-11-12-13-
    14-19-15-16(17)18/h2-15H2
    ,1H3,(H,17,18);
    IPBCWPPBAWQYOO-UHFFFAOYSA-N    		 CCCCCCCCCCCCCCSCC(O)=O; CCCCCCCCCCCCCCSC
    C(=O)O    		 2-tetradecylsulfanylethanoic acid
    41724
    T4U
    CHEMBL360328
    DB04871
    ZINC000006733300    		 3 C11 H14 Cl N InChI=1S/C11H14ClN/c1-8-7
    -13-5-4-9-2-3-10(12)6-11(
    8)9/h2-3,6,8,13H,4-5,7H2,
    1H3/t8-/m0/s1;
    XTTZERNUQAFMOF-QMMMGPOBSA-N    		 Clc1cc2c(CCNCC2C)cc1; C[C@H]1CNCCc2c1cc(
    cc2)Cl; C[CH]1CNCCc2ccc(Cl)cc12; C[C@H]1
    CNCCc2ccc(Cl)cc12; CC1CNCCc2c1cc(cc2)Cl    		 (1R)-8-chloro-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;
    Lorcaserin
    41725
    T4V
    ZINC000019632960    		 2 C17 H20 N2 O InChI=1S/C17H20N2O/c1-14(
    20)19-11-9-18(10-12-19)13
    -16-7-4-6-15-5-2-3-8-17(1
    5)16/h2-8H,9-13H2,1H3;
    OCMXSYZDVBVSSV-UHFFFAOYSA-N    		 N1(CCN(CC1)C(C)=O)Cc2cccc3ccccc23; CC(=O
    )N1CCN(CC1)Cc2cccc3c2cccc3; CC(=O)N1CCN(
    CC1)Cc2cccc3ccccc23    		 1-{4-[(naphthalen-1-yl)methyl]piperazin-1-yl}ethan-1-one
    41726
    T4W    		 1 C16 H14 N2 O S2 InChI=1S/C16H14N2OS2/c17-
    11-12-5-1-3-7-14(12)21-15
    -8-4-2-6-13(15)16(19)18-9
    -10-20/h1-8,20H,9-10H2,(H
    ,18,19);
    WBGJMSQTNYMXAQ-UHFFFAOYSA-N    		 SCCNC(=O)c1ccccc1Sc2ccccc2C#N; c1ccc(c(c
    1)C#N)Sc2ccccc2C(=O)NCCS    		 2-(2-cyanophenyl)sulfanyl-~{N}-(2-sulfanylethyl)benzamide
    41727
    T4X
    CHEMBL5597299    		 1 C14 H9 F3 O4 InChI=1S/C14H9F3O4/c15-14
    (16,17)21-12-3-1-8(2-4-12
    )9-5-10(13(19)20)7-11(18)
    6-9/h1-7,18H,(H,19,20);
    GTYQGKSQYCEYBH-UHFFFAOYSA-N    		 OC(=O)c1cc(O)cc(c1)c2ccc(OC(F)(F)F)cc2;
    c1cc(ccc1c2cc(cc(c2)O)C(=O)O)OC(F)(F)F    		 3-oxidanyl-5-[4-(trifluoromethyloxy)phenyl]benzoic acid
    41728
    T4Y    		 1 C15 H22 N2 O InChI=1S/C15H22N2O/c1-13-
    6-3-4-7-15(13)12-16-8-5-9
    -17(11-10-16)14(2)18/h3-4
    ,6-7H,5,8-12H2,1-2H3;
    ADMDDIGRGVTLSU-UHFFFAOYSA-N    		 CC(=O)N1CCCN(CC1)Cc2ccccc2C; N2(CCCN(Cc1
    ccccc1C)CC2)C(=O)C; Cc1ccccc1CN2CCCN(CC2
    )C(=O)C    		 1-{4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl}ethan-1-one
    41729
    T4Z    		 1 C11 H14 Cl N O S2 InChI=1S/C11H14ClNOS2/c12
    -9-2-4-10(5-3-9)16-8-11(1
    4)13-6-1-7-15/h2-5,15H,1,
    6-8H2,(H,13,14);
    WUPWUIRPSWIHOS-UHFFFAOYSA-N    		 c1cc(ccc1SCC(=O)NCCCS)Cl; SCCCNC(=O)CSc1
    ccc(Cl)cc1    		 2-(4-chlorophenyl)sulfanyl-~{N}-(3-sulfanylpropyl)ethanamide
    41730
    T50
    CHEMBL293961    		 1 C21 H14 F4 N2 InChI=1S/C21H14F4N2/c1-12
    -5-2-10-18-20(12)26-21(19
    -16(24)8-4-9-17(19)25)27(
    18)11-13-14(22)6-3-7-15(1
    3)23/h2-10H,11H2,1H3;
    JIYRSPUMGRIYBL-UHFFFAOYSA-N    		 Cc1cccc2n(Cc3c(F)cccc3F)c(nc12)c4c(F)ccc
    c4F; Fc1cccc(F)c1Cn2c4cccc(c4nc2c3c(F)cc
    cc3F)C; Cc1cccc2c1nc(n2Cc3c(cccc3F)F)c4c
    (cccc4F)F    		 1-(2,6-DIFLUOROBENZYL)-2-(2,6-DIFLUOROPHENYL)-4-METHYL-1H-BENZIMIDAZOLE
    41731
    T51
    ZINC000584905698    		 1 C34 H35 N5 O5 InChI=1S/C34H35N5O5/c1-37
    -17-19-38(20-18-37)23-25-
    13-15-26(16-14-25)33(40)3
    5-22-28-7-2-3-8-29(28)24-
    44-32-12-5-4-11-31(32)36-
    34(41)27-9-6-10-30(21-27)
    39(42)43/h2-16,21H,17-20,
    22-24H2,1H3,(H,35,40)(H,3
    6,41);
    VZOUZIPPEQZPII-UHFFFAOYSA-N    		 CN1CCN(CC1)Cc2ccc(cc2)C(=O)NCc3ccccc3COc
    4ccccc4NC(=O)c5cccc(c5)[N+](=O)[O-]; CN1
    CCN(CC1)Cc2ccc(cc2)C(=O)NCc3ccccc3COc4cc
    ccc4NC(=O)c5cccc(c5)[N+]([O-])=O; O=[N+]
    (c1cc(ccc1)C(=O)Nc2c(cccc2)OCc3ccccc3CNC
    (=O)c4ccc(cc4)CN5CCN(CC5)C)[O-]    		 N-[2-({2-[({4-[(4-methylpiperazin-1-yl)methyl]benzoyl}amino)methyl]benzyl}oxy)phenyl]-3-nitrobenzamide
    41732
    T52    		 1 C30 H39 N4 O8 S InChI=1S/C30H38N4O8S/c1-6
    -12-40-20-14-21(41-13-8-7
    -11-31)16-22(15-20)42-28-
    19-26-25(33(2)30(35)34(26
    )3)18-24(28)32-43(36,37)2
    3-9-10-27(38-4)29(17-23)3
    9-5/h9-10,14-19,32H,6-8,1
    1-13,31H2,1-5H3/p+1;
    QPZLILYRGDXDKP-UHFFFAOYSA-O    		 CCCOc1cc(OCCCC[NH3+])cc(Oc2cc3N(C)C(=O)N
    (C)c3cc2N[S](=O)(=O)c4ccc(OC)c(OC)c4)c1;
    CCCOc1cc(cc(c1)Oc2cc3c(cc2NS(=O)(=O)c4c
    cc(c(c4)OC)OC)N(C(=O)N3C)C)OCCCC[NH3+]    		 N-{6-[3-(4-Aminobutoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl}-3,4-dimethoxybenzene-1-sulfonamide;
    ~{N}-[6-[3-(4-azanylbutoxy)-5-propoxy-phenoxy]-1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl]-3,4-dimethoxy-benzenesulfonamide
    41733
    T53
    ZINC000584905696    		 1 C34 H35 N5 O5 InChI=1S/C34H35N5O5/c1-37
    -16-18-38(19-17-37)23-25-
    12-14-28(15-13-25)33(40)3
    5-22-26-6-4-7-27(20-26)24
    -44-32-11-3-2-10-31(32)36
    -34(41)29-8-5-9-30(21-29)
    39(42)43/h2-15,20-21H,16-
    19,22-24H2,1H3,(H,35,40)(
    H,36,41);
    SBYMRRQFPFQPFC-UHFFFAOYSA-N    		 CN1CCN(CC1)Cc2ccc(cc2)C(=O)NCc3cccc(COc4
    ccccc4NC(=O)c5cccc(c5)[N+]([O-])=O)c3; C
    N1CCN(CC1)Cc2ccc(cc2)C(=O)NCc3cccc(c3)CO
    c4ccccc4NC(=O)c5cccc(c5)[N+](=O)[O-]; O=
    [N+]([O-])c1cccc(c1)C(=O)Nc2ccccc2OCc3cc
    (ccc3)CNC(=O)c4ccc(cc4)CN5CCN(CC5)C    		 N-[2-({3-[({4-[(4-methylpiperazin-1-yl)methyl]benzoyl}amino)methyl]benzyl}oxy)phenyl]-3-nitrobenzamide
    41734
    T54    		 1 C10 H13 N O S InChI=1S/C10H13NOS/c11-10
    (12)9-3-1-2-8(9)7-4-5-13-
    6-7/h4-6,8-9H,1-3H2,(H2,1
    1,12)/t8-,9-/m1/s1;
    GQGCCJATUDDTKK-RKDXNWHRSA-N    		 NC(=O)[C@H]1CCC[C@H]1c2cscc2; c1c(csc1)C
    2C(C(N)=O)CCC2; c1cscc1[C@@H]2CCC[C@@H]2
    C(=O)N; c1cscc1C2CCCC2C(=O)N; NC(=O)[CH]
    1CCC[CH]1c2cscc2    		 (1R,2S)-2-(thiophen-3-yl)cyclopentane-1-carboxamide
    41735
    T55
    ZINC000002043770    		 9 C10 H20 O2 InChI=1S/C10H20O2/c1-9(2)
    7-5-3-4-6-8-10(11)12/h9H,
    3-8H2,1-2H3,(H,11,12);
    OAOABCKPVCUNKO-UHFFFAOYSA-N    		 CC(C)CCCCCCC(O)=O; O=C(N)CCCCCCC(C)C; CC
    (C)CCCCCCC(=O)O    		 8-METHYLNONANOIC ACID
    41736
    T56    		 2 C15 H11 N O3 InChI=1S/C15H11NO3/c17-14
    (16-18)9-8-10-4-3-6-12-11
    -5-1-2-7-13(11)19-15(10)1
    2/h1-9,18H,(H,16,17)/b9-8
    +;
    KLEYDFVKAXXYIY-CMDGGOBGSA-N    		 ONC(=O)C=Cc1cccc2c1oc3ccccc23; c1ccc2c(c
    1)c3cccc(c3o2)C=CC(=O)NO; c1ccc2c(c1)c3c
    ccc(c3o2)/C=C/C(=O)NO; ONC(=O)/C=C/c1ccc
    c2c1oc3ccccc23    		 (E)-3-dibenzofuran-4-yl-N-oxidanyl-prop-2-enamide
    41737
    T57
    CHEMBL3427435
    DB14965
    ZINC000098209433    		 1 C28 H40 F N4 O14 P InChI=1S/C28H40FN4O14P/c2
    9-18-9-7-17(8-10-18)25(38
    )30-15-3-1-2-6-22(34)32-2
    0(27(41)42)11-13-23(35)31
    -19(26(39)40)5-4-16-47-48
    (45,46)33-21(28(43)44)12-
    14-24(36)37/h7-10,19-21H,
    1-6,11-16H2,(H,30,38)(H,3
    1,35)(H,32,34)(H,36,37)(H
    ,39,40)(H,41,42)(H,43,44)
    (H2,33,45,46)/t19-,20-,21
    -/m0/s1;
    IZLOSIXADNUSCM-ACRUOGEOSA-N    		 c1cc(ccc1C(=O)NCCCCCC(=O)NC(CCC(=O)NC(CC
    COP(=O)(NC(CCC(=O)O)C(=O)O)O)C(=O)O)C(=O
    )O)F; c1cc(ccc1C(=O)NCCCCCC(=O)N[C@@H](C
    CC(=O)N[C@@H](CCCOP(=O)(N[C@@H](CCC(=O)O
    )C(=O)O)O)C(=O)O)C(=O)O)F; OC(=O)CC[CH](
    N[P](O)(=O)OCCC[CH](NC(=O)CC[CH](NC(=O)C
    CCCCNC(=O)c1ccc(F)cc1)C(O)=O)C(O)=O)C(O)
    =O; O=C(c1ccc(F)cc1)NCCCCCC(=O)NC(C(=O)O
    )CCC(=O)NC(C(=O)O)CCCOP(=O)(O)NC(C(=O)O)
    CCC(=O)O; OC(=O)CC[C@H](N[P](O)(=O)OCCC[
    C@H](NC(=O)CC[C@H](NC(=O)CCCCCNC(=O)c1cc
    c(F)cc1)C(O)=O)C(O)=O)C(O)=O    		 N-{6-[(4-fluorobenzoyl)amino]hexanoyl}-L-gamma-glutamyl-5-{[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]oxy}-L-norvaline
    41738
    T58
    CHEMBL4868302    		 1 C43 H53 N O9 InChI=1S/C43H53NO9/c1-47-
    36-21-19-29(25-37(36)48-2
    )18-20-35-31-15-12-16-33(
    26-31)51-23-10-11-24-52-3
    9-28-32(27-38(49-3)41(39)
    50-4)40(30-13-6-5-7-14-30
    )42(45)44-22-9-8-17-34(44
    )43(46)53-35/h10-12,15-16
    ,19,21,25-28,30,34-35,40H
    ,5-9,13-14,17-18,20,22-24
    H2,1-4H3/b11-10+/t34-,35+
    ,40-/m0/s1;
    NDUCBUBAJQQVOX-YBMMQTEXSA-N    		 COc1ccc(CC[CH]2OC(=O)[CH]3CCCCN3C(=O)[CH
    ](C4CCCCC4)c5cc(OC)c(OC)c(OCC=CCOc6cccc2
    c6)c5)cc1OC; COc1ccc(cc1OC)CCC2c3cccc(c3
    )OCC=CCOc4cc(cc(c4OC)OC)C(C(=O)N5CCCCC5C
    (=O)O2)C6CCCCC6; COc1ccc(cc1OC)CC[C@@H]2
    c3cccc(c3)OC/C=C/COc4cc(cc(c4OC)OC)[C@@H
    ](C(=O)N5CCCC[C@H]5C(=O)O2)C6CCCCC6; COc
    1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@
    @H](C4CCCCC4)c5cc(OC)c(OC)c(OC/C=C/COc6c
    ccc2c6)c5)cc1OC    		 2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(27),13(29),14,16,20,24(28),25-heptaene-3,10-dione
    41739
    T5A
    CHEMBL1236157
    DB03280
    ZINC000169331553    		 21 C20 H30 N7 O23 P5 InChI=1S/C20H30N7O23P5/c1
    -8-3-26(20(32)25-18(8)31)
    12-2-9(28)10(45-12)4-43-5
    1(33,34)47-53(37,38)49-55
    (41,42)50-54(39,40)48-52(
    35,36)44-5-11-14(29)15(30
    )19(46-11)27-7-24-13-16(2
    1)22-6-23-17(13)27/h3,6-7
    ,9-12,14-15,19,28-30H,2,4
    -5H2,1H3,(H,33,34)(H,35,3
    6)(H,37,38)(H,39,40)(H,41
    ,42)(H2,21,22,23)(H,25,31
    ,32)/t9-,10+,11+,12+,14+,
    15+,19+/m0/s1;
    JCFDSPQTEMXXLO-SLFMBYJQSA-N    		 CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P
    ](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O
    )OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)nc
    nc45)O2)C(=O)NC1=O; CC1=CN(C(=O)NC1=O)C2
    CC(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=
    O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5
    N)O)O)O; CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]
    ([C@H](O2)CO[P@@](=O)(O)O[P@](=O)(O)O[P@
    @](=O)(O)O[P@@](=O)(O)O[P@](=O)(O)OC[C@@
    H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)
    O)O)O; CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P
    @](O)(=O)O[P@@](O)(=O)O[P@](O)(=O)O[P@](
    O)(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](
    O)[C@@H]3O)n4cnc5c(N)ncnc45)O2)C(=O)NC1=
    O    		 P1-(5'-ADENOSYL)P5-(5'-THYMIDYL)PENTAPHOSPHATE
    41740
    T5B
    CHEMBL4871144    		 1 C43 H55 N O11 InChI=1S/C43H55NO11/c1-49
    -36-19-17-27(21-37(36)50-
    2)16-18-35-29-13-10-14-31
    (22-29)53-25-33(45)34(46)
    26-54-39-24-30(23-38(51-3
    )41(39)52-4)40(28-11-6-5-
    7-12-28)42(47)44-20-9-8-1
    5-32(44)43(48)55-35/h10,1
    3-14,17,19,21-24,28,32-35
    ,40,45-46H,5-9,11-12,15-1
    6,18,20,25-26H2,1-4H3/t32
    -,33+,34+,35+,40-/m0/s1;
    KMMZNLFAOHLXKG-NXKLTUDVSA-N    		 COc1ccc(CC[CH]2OC(=O)[CH]3CCCCN3C(=O)[CH
    ](C4CCCCC4)c5cc(OC)c(OC)c(OC[CH](O)[CH](
    O)COc6cccc2c6)c5)cc1OC; COc1ccc(cc1OC)CC
    C2c3cccc(c3)OCC(C(COc4cc(cc(c4OC)OC)C(C(
    =O)N5CCCCC5C(=O)O2)C6CCCCC6)O)O; COc1ccc
    (cc1OC)CC[C@@H]2c3cccc(c3)OC[C@H]([C@@H]
    (COc4cc(cc(c4OC)OC)[C@@H](C(=O)N5CCCC[C@
    H]5C(=O)O2)C6CCCCC6)O)O; COc1ccc(CC[C@H]
    2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C4CCCCC4
    )c5cc(OC)c(OC)c(OC[C@@H](O)[C@H](O)COc6c
    ccc2c6)c5)cc1OC    		 2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-20,21-dihydroxy-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(27),13(29),14,16,24(28),25-hexaene-3,10-dione
    41741
    T5C
    ZINC000085537050    		 7 C32 H39 N2 O12 S4 InChI=1S/C32H38N2O12S4/c1
    -22(8-6-10-29-31(2,3)25-2
    0-23(49(41,42)43)12-14-27
    (25)33(29)16-18-47(35,36)
    37)9-7-11-30-32(4,5)26-21
    -24(50(44,45)46)13-15-28(
    26)34(30)17-19-48(38,39)4
    0/h6-15,20-21H,16-19H2,1-
    5H3,(H3-,35,36,37,38,39,4
    0,41,42,43,44,45,46)/p+1;
    WKWHOLCUESSZIQ-UHFFFAOYSA-O    		 CC(=CC=CC1=[N+](c2ccc(cc2C1(C)C)S(=O)(=O
    )O)CCS(=O)(=O)O)C=CC=C3C(c4cc(ccc4N3CCS(
    =O)(=O)O)S(=O)(=O)O)(C)C; C\C(=C/C=CC1=[
    N+](c2ccc(cc2C1(C)C)S(=O)(=O)O)CCS(=O)(=
    O)O)\C=C\C=C\3/C(c4cc(ccc4N3CCS(=O)(=O)O
    )S(=O)(=O)O)(C)C; CC(/C=C/C=C1/N(CC[S](O
    )(=O)=O)c2ccc(cc2C1(C)C)[S](O)(=O)=O)=C\
    C=C\C3=[N+](CC[S](O)(=O)=O)c4ccc(cc4C3(C
    )C)[S](O)(=O)=O; CC(C=CC=C1N(CC[S](O)(=O
    )=O)c2ccc(cc2C1(C)C)[S](O)(=O)=O)=CC=CC3
    =[N+](CC[S](O)(=O)=O)c4ccc(cc4C3(C)C)[S]
    (O)(=O)=O; O=S(=O)(O)CC[N+]=2c1ccc(cc1C(
    C=2\C=C\C=C(\C=C\C=C4\N(c3ccc(cc3C4(C)C)
    S(=O)(=O)O)CCS(=O)(=O)O)C)(C)C)S(=O)(=O)
    O    		 2-{(1E,3Z,5E,7E)-7-[3,3-DIMETHYL-5-SULFO-1-(2-SULFOETHYL)-1,3-DIHYDRO-2H-INDOL-2-YLIDENE]-4-METHYLHEPTA-1,3,5-TRIEN-1-YL}-3,3-DIMETHYL-5-SULFO-1-(2-SULFOETHYL)-3H-INDOLIUM;
    TETRASULFOCYANINE
    41742
    T5D
    ZINC000084333727    		 1 C11 H15 N O InChI=1S/C11H15NO/c13-9-1
    1(6-2-3-7-11)10-5-1-4-8-1
    2-10/h1,4-5,8,13H,2-3,6-7
    ,9H2;
    NQXVUFAYASZGFN-UHFFFAOYSA-N    		 c1ccnc(c1)C2(CCCC2)CO; c1ccc(nc1)C2(CCCC
    2)CO; OCC1(CCCC1)c2ccccn2    		 [1-(pyridin-2-yl)cyclopentyl]methanol
    41743
    T5E
    CHEMBL1269246
    ZINC000150345573    		 0 C50 H80 N12 O4 InChI=1S/C50H80N12O4/c1-5
    3-21-29-57(30-22-53)15-7-
    5-13-51-41-37-39-44-43-40
    (48(64)61(49(65)45(41)43)
    19-11-9-17-59-33-25-55(3)
    26-34-59)38-42(52-14-6-8-
    16-58-31-23-54(2)24-32-58
    )46(44)50(66)62(47(39)63)
    20-12-10-18-60-35-27-56(4
    )28-36-60/h37-38,51-52H,5
    -36H2,1-4H3;
    ZQKCDGPBUJAXIX-UHFFFAOYSA-N    		 CN1CCN(CC1)CCCCNc2cc3c4c5c2C(=O)N(C(=O)c
    5cc(c4C(=O)N(C3=O)CCCCN6CCN(CC6)C)NCCCCN
    7CCN(CC7)C)CCCCN8CCN(CC8)C; CN1CCN(CCCCN
    c2cc3C(=O)N(CCCCN4CCN(C)CC4)C(=O)c5c(NCC
    CCN6CCN(C)CC6)cc7C(=O)N(CCCCN8CCN(C)CC8)
    C(=O)c2c7c35)CC1; O=C6c2c5c3c(c(NCCCCN1C
    CN(C)CC1)c2)C(=O)N(C(=O)c3cc(NCCCCN4CCN(
    C)CC4)c5C(=O)N6CCCCN7CCN(CC7)C)CCCCN8CCN
    (C)CC8    		 2,7-bis[4-(4-methylpiperazin-1-yl)butyl]-4,9-bis{[4-(4-methylpiperazin-1-yl)butyl]amino}benzo[lmn][3,8]phenanthroline-1 ,3,6,8(2H,7H)-tetrone;
    BMSG-SH2
    41744
    T5F    		 1 C25 H44 N4 O5 S InChI=1S/C25H44N4O5S/c26-
    9-5-4-8-21(24(31)32)28-35
    (33,34)29-22(13-17-6-2-1-
    3-7-17)23(30)27-25-14-18-
    10-19(15-25)12-20(11-18)1
    6-25/h17-22,28-29H,1-16,2
    6H2,(H,27,30)(H,31,32)/t1
    8-,19+,20-,21-,22-,25-/m0
    /s1;
    ABGAZACYUFFMDV-KBGBRKOKSA-N    		 C1CCC(CC1)CC(C(=O)NC23CC4CC(C2)CC(C4)C3)
    NS(=O)(=O)NC(CCCCN)C(=O)O; C1CCC(CC1)C[C
    @@H](C(=O)NC23CC4CC(C2)CC(C4)C3)NS(=O)(=
    O)N[C@@H](CCCCN)C(=O)O; NCCCC[CH](N[S](=
    O)(=O)N[CH](CC1CCCCC1)C(=O)NC23CC4CC(CC(
    C4)C2)C3)C(O)=O; NCCCC[C@H](N[S](=O)(=O)
    N[C@@H](CC1CCCCC1)C(=O)NC23CC4CC(CC(C4)C
    2)C3)C(O)=O    		 (2~{S})-2-[[(2~{S})-1-(1-adamantylamino)-3-cyclohexyl-1-oxidanylidene-propan-2-yl]sulfamoylamino]-6-azanyl-hexanoic acid;
    tafCPB
    41745
    T5G
    CHEMBL178852
    ZINC000004369096    		 9 C6 H6 Br N O2 S InChI=1S/C6H6BrNO2S/c7-5-
    1-3-6(4-2-5)11(8,9)10/h1-
    4H,(H2,8,9,10);
    STYQHICBPYRHQK-UHFFFAOYSA-N    		 c1cc(ccc1S(=O)(=O)N)Br; N[S](=O)(=O)c1cc
    c(Br)cc1; c1c(ccc(c1)Br)S(N)(=O)=O    		 4-bromobenzene-1-sulfonamide
    41746
    T5H    		 1 C43 H55 N O11 InChI=1S/C43H55NO11/c1-49
    -36-19-17-27(21-37(36)50-
    2)16-18-35-29-13-10-14-31
    (22-29)53-25-33(45)34(46)
    26-54-41-38(51-3)23-30(24
    -39(41)52-4)40(28-11-6-5-
    7-12-28)42(47)44-20-9-8-1
    5-32(44)43(48)55-35/h10,1
    3-14,17,19,21-24,28,32-35
    ,40,45-46H,5-9,11-12,15-1
    6,18,20,25-26H2,1-4H3/t32
    -,33+,34-,35+,40-/m0/s1;
    PBDSFPLSNACCRE-SWQWFPQGSA-N    		 COc1ccc(cc1OC)CC[C@@H]2c3cccc(c3)OC[C@H]
    ([C@H](COc4c(cc(cc4OC)[C@@H](C(=O)N5CCCC
    [C@H]5C(=O)O2)C6CCCCC6)OC)O)O; COc1ccc(C
    C[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C4
    CCCCC4)c5cc(OC)c(OC[C@H](O)[C@H](O)COc6c
    ccc2c6)c(OC)c5)cc1OC; COc1ccc(cc1OC)CCC2
    c3cccc(c3)OCC(C(COc4c(cc(cc4OC)C(C(=O)N5
    CCCCC5C(=O)O2)C6CCCCC6)OC)O)O; COc1ccc(C
    C[CH]2OC(=O)[CH]3CCCCN3C(=O)[CH](C4CCCCC
    4)c5cc(OC)c(OC[CH](O)[CH](O)COc6cccc2c6)
    c(OC)c5)cc1OC    		 2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-20,21-dihydroxy-25,28-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.2.2.113,17.04,9]nonacosa-1(26),13(29),14,16,24,27-hexaene-3,10-dione
    41747
    T5I    		 1 C19 H25 Cl O6 S Si InChI=1S/C19H25ClO6SSi/c1
    -27(24,25)15-9-8-12(17(20
    )19(15)26-10-11-28(2,3)4)
    18(23)16-13(21)6-5-7-14(1
    6)22/h8-9,21H,5-7,10-11H2
    ,1-4H3;
    UGVCBTJADGMNTL-UHFFFAOYSA-N    		 C[Si](C)(C)CCOc1c(Cl)c(ccc1[S](C)(=O)=O)
    C(=O)C2=C(O)CCCC2=O; C[Si](C)(C)CCOc1c(c
    cc(c1Cl)C(=O)C2=C(CCCC2=O)O)S(=O)(=O)C    		 2-[2-chloranyl-4-methylsulfonyl-3-(2-trimethylsilylethoxy)phenyl]carbonyl-3-oxidanyl-cyclohex-2-en-1-one
    41748
    T5J
    ZINC000004961150    		 1 C17 H15 F N2 O InChI=1S/C17H15FN2O/c1-10
    -6-7-12(9-13(10)18)19-16-
    8-11(2)17-14(20-16)4-3-5-
    15(17)21/h3-9,21H,1-2H3,(
    H,19,20);
    YIACXICIQWGRMA-UHFFFAOYSA-N    		 Cc1ccc(cc1F)Nc2cc(c3c(n2)cccc3O)C; Cc1cc
    c(Nc2cc(C)c3c(O)cccc3n2)cc1F    		 2-(3-fluoro-4-methyl-anilino)-4-methyl-quinolin-5-ol
    41749
    T5K
    ZINC000263620695    		 11 C24 H35 N4 O19 P3 InChI=1S/C24H35N4O19P3/c1
    -10-7-28(24(34)27-22(10)3
    3)17-4-15(29)16(45-17)9-4
    3-49(38,39)47-50(40,41)46
    -23-21(32)20(31)18(12(3)4
    4-23)26-6-14-13(8-42-48(3
    5,36)37)5-25-11(2)19(14)3
    0/h5-7,12,15-18,20-21,23,
    29-32H,4,8-9H2,1-3H3,(H,3
    8,39)(H,40,41)(H,27,33,34
    )(H2,35,36,37)/b26-6+/t12
    -,15+,16-,17-,18+,20+,21-
    ,23-/m1/s1;
    LEIRFGMKEVPNBT-QBLVGKJYSA-N    		 C[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C
    @H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)
    [C@H](O)[C@@H](O)[C@H]1N=Cc4c(O)c(C)ncc4
    CO[P](O)(O)=O; C[CH]1O[CH](O[P](O)(=O)O[
    P](O)(=O)OC[CH]2O[CH](C[CH]2O)N3C=C(C)C(
    =O)NC3=O)[CH](O)[CH](O)[CH]1N=Cc4c(O)c(C
    )ncc4CO[P](O)(O)=O; Cc1c(c(c(cn1)COP(=O)
    (O)O)/C=N/[C@H]2[C@H](O[C@@H]([C@@H]([C@
    H]2O)O)OP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H](
    C[C@@H](O3)N4C=C(C(=O)NC4=O)C)O)C)O; Cc1
    c(c(c(cn1)COP(=O)(O)O)C=NC2C(OC(C(C2O)O)
    OP(=O)(O)OP(=O)(O)OCC3C(CC(O3)N4C=C(C(=O
    )NC4=O)C)O)C)O; CC1C(C(C(C(O1)OP(OP(=O)(
    O)OCC3OC(N2C=C(C(=O)NC2=O)C)CC3O)(=O)O)O
    )O)\N=C\c4c(cnc(C)c4O)COP(O)(O)=O    		 [[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3R,4S,5R,6R)-6-methyl-5-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3,4-bis(oxidanyl)oxan-2-yl] hydrogen phosphate
    41750
    T5L
    ZINC000000122702    		 8 C8 H12 O4 InChI=1S/C8H12O4/c9-7(10)
    5-3-1-2-4-6(5)8(11)12/h5-
    6H,1-4H2,(H,9,10)(H,11,12
    )/t5-,6-/m1/s1;
    QSAWQNUELGIYBC-PHDIDXHHSA-N    		 OC(=O)[CH]1CCCC[CH]1C(O)=O; C1CC[C@H]([C
    @@H](C1)C(=O)O)C(=O)O; OC(=O)[C@@H]1CCCC
    [C@H]1C(O)=O; C1CCC(C(C1)C(=O)O)C(=O)O    		 (1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid
    41751
    T5M
    CHEMBL1236159
    ZINC000058638468    		 1 C19 H21 N O2 InChI=1S/C19H21NO2/c1-19(
    2,3)16-10-13(8-9-17(16)21
    )18(22)20-11-14-6-4-5-7-1
    5(14)12-20/h4-10,21H,11-1
    2H2,1-3H3;
    AGHRSYDXIACWAH-UHFFFAOYSA-N    		 O=C(c1ccc(O)c(c1)C(C)(C)C)N3Cc2ccccc2C3;
    CC(C)(C)c1cc(ccc1O)C(=O)N2Cc3ccccc3C2    		 2-TERT-BUTYL-4-(1,3-DIHYDRO-2H-ISOINDOL-2-YLCARBONYL)PHENOL
    41752
    T5N    		 1 C12 H16 Br N O2 S InChI=1S/C12H16BrNO2S/c1-
    12(2,11(15)14-7-8-17)16-1
    0-5-3-9(13)4-6-10/h3-6,17
    H,7-8H2,1-2H3,(H,14,15);
    KYRLGFWGXVFTSV-UHFFFAOYSA-N    		 CC(C)(C(=O)NCCS)Oc1ccc(cc1)Br; CC(C)(Oc1
    ccc(Br)cc1)C(=O)NCCS    		 2-(4-bromanylphenoxy)-2-methyl-~{N}-(2-sulfanylethyl)propanamide
    41753
    T5O
    ZINC000013514791    		 0 C10 H15 N2 O9 P InChI=1S/C10H15N2O9P/c1-1
    9-6-3-12(10(15)11-9(6)14)
    8-2-5(13)7(21-8)4-20-22(1
    6,17)18/h3,5,7-8,13H,2,4H
    2,1H3,(H,11,14,15)(H2,16,
    17,18)/t5-,7+,8+/m0/s1;
    GEADDYZDICTQHP-UIISKDMLSA-N    		 COC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O
    )=O)O2)C(=O)NC1=O; COC1=CN(C(=O)NC1=O)[C
    @H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O; COC1
    =CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C
    (=O)NC1=O; COC1=CN(C(=O)NC1=O)C2CC(C(O2)
    COP(=O)(O)O)O; O=P(O)(O)OCC2OC(N1C(=O)NC
    (=O)C(OC)=C1)CC2O    		 2'-deoxy-5-methoxyuridine 5'-(dihydrogen phosphate);
    5-methoxy-2'-deoxyuridine-5'-phosphate
    41754
    T5P
    CHEMBL477508
    DB02290
    ZINC000012501842    		 2 C13 H21 N4 O11 P InChI=1S/C13H21N4O11P/c18
    -5-7(20)9(21)6(19)4-17-10
    -8(11(22)15-12(23)14-10)1
    6(13(17)24)2-1-3-28-29(25
    ,26)27/h6-7,9,18-21H,1-5H
    2,(H2,25,26,27)(H2,14,15,
    22,23)/t6-,7+,9-/m0/s1;
    KPHFGOGGKPGLTM-OOZYFLPDSA-N    		 C(CN1C2=C(NC(=O)NC2=O)N(C1=O)C[C@@H]([C@
    @H]([C@@H](CO)O)O)O)COP(=O)(O)O; OC[CH](
    O)[CH](O)[CH](O)CN1C(=O)N(CCCO[P](O)(O)=
    O)C2=C1NC(=O)NC2=O; C(CN1C2=C(NC(=O)NC2=
    O)N(C1=O)CC(C(C(CO)O)O)O)COP(=O)(O)O; O=
    C1C2=C(NC(=O)N1)N(C(=O)N2CCCOP(=O)(O)O)C
    C(O)C(O)C(O)CO; OC[C@@H](O)[C@@H](O)[C@@
    H](O)CN1C(=O)N(CCCO[P](O)(O)=O)C2=C1NC(=
    O)NC2=O    		 3-{2,6,8-TRIOXO-9-[(2S,3S,4R)-2,3,4,5-TETRAHYDROXYPENTYL]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}PROPYL DIHYDROGEN PHOSPHATE
    41755
    T5Q    		 1 C12 H15 F2 N O2 S InChI=1S/C12H15F2NO2S/c1-
    12(2,11(16)15-3-4-18)17-1
    0-6-8(13)5-9(14)7-10/h5-7
    ,18H,3-4H2,1-2H3,(H,15,16
    );
    HNNHYHUTCFDRHL-UHFFFAOYSA-N    		 CC(C)(C(=O)NCCS)Oc1cc(cc(c1)F)F; CC(C)(O
    c1cc(F)cc(F)c1)C(=O)NCCS    		 2-[3,5-bis(fluoranyl)phenoxy]-2-methyl-~{N}-(2-sulfanylethyl)propanamide
    41756
    T5R    		 1 C23 H18 F3 N O4 S InChI=1S/C23H18F3NO4S/c24
    -23(25,26)15-7-4-13(5-8-1
    5)11-27-16-10-14(6-9-19(1
    6)32-12-20(27)30)22(31)21
    -17(28)2-1-3-18(21)29/h4-
    10,28H,1-3,11-12H2;
    JAWDWPMQSRZCPA-UHFFFAOYSA-N    		 c1cc(ccc1CN2c3cc(ccc3SCC2=O)C(=O)C4=C(CC
    CC4=O)O)C(F)(F)F; OC1=C(C(=O)CCC1)C(=O)c
    2ccc3SCC(=O)N(Cc4ccc(cc4)C(F)(F)F)c3c2    		 6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-3-one
    41757
    T5S    		 0 C10 H15 N2 O8 P Se InChI=1S/C10H15N2O8PSe/c1
    -22-7-3-12(10(15)11-9(7)1
    4)8-2-5(13)6(20-8)4-19-21
    (16,17)18/h3,5-6,8,13H,2,
    4H2,1H3,(H,11,14,15)(H2,1
    6,17,18)/t5-,6+,8+/m0/s1;
    KJNLUXBKSKRISX-SHYZEUOFSA-N    		 C[Se]C1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H
    ](O2)COP(=O)(O)O)O; C[Se]C1=CN([C@H]2C[C
    @H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O
    ; O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C([Se]C)=
    C1)CC2O; C[Se]C1=CN(C(=O)NC1=O)C2CC(C(O2
    )COP(=O)(O)O)O; C[Se]C1=CN([CH]2C[CH](O)
    [CH](CO[P](O)(O)=O)O2)C(=O)NC1=O    		 2'-deoxy-5-(methylselanyl)uridine 5'-phosphate
    41758
    T5T    		 1 C12 H16 F N O2 S InChI=1S/C12H16FNO2S/c1-1
    2(2,11(15)14-7-8-17)16-10
    -5-3-9(13)4-6-10/h3-6,17H
    ,7-8H2,1-2H3,(H,14,15);
    MOXSQMDQKZBNSI-UHFFFAOYSA-N    		 CC(C)(Oc1ccc(F)cc1)C(=O)NCCS; CC(C)(C(=O
    )NCCS)Oc1ccc(cc1)F    		 2-(4-fluoranylphenoxy)-2-methyl-~{N}-(2-sulfanylethyl)propanamide
    41759
    T5U
    CHEMBL3684869
    ZINC000113978348    		 1 C13 H18 N2 O InChI=1S/C13H18N2O/c1-2-1
    0(11-6-4-3-5-7-11)8-12-9-
    16-13(14)15-12/h3-7,10,12
    H,2,8-9H2,1H3,(H2,14,15)/
    t10-,12-/m0/s1;
    IXDKFUBXESWHSL-JQWIXIFHSA-N    		 CC[C@@H](C[C@H]1COC(=N)N1)c2ccccc2; [H]/
    N=C\1/N[C@H](CO1)C[C@H](CC)c2ccccc2; CCC
    (CC1COC(=N)N1)c2ccccc2; CC[CH](C[CH]1COC
    (=N)N1)c2ccccc2    		 (4S)-4-[(2S)-2-phenylbutyl]-1,3-oxazolidin-2-imine;
    RO5256390
    41760
    T5V
    ZINC000001593931    		 16 C4 H5 N3 InChI=1S/C4H5N3/c5-4-1-6-
    3-7-2-4/h1-3H,5H2;
    FVLAYJRLBLHIPV-UHFFFAOYSA-N    		 c1c(cncn1)N; n1cncc(N)c1; Nc1cncnc1 pyrimidin-5-amine
    41761
    T5W    		 1 C12 H15 Cl2 N O2 S InChI=1S/C12H15Cl2NO2S/c1
    -12(2,11(16)15-3-4-18)17-
    10-6-8(13)5-9(14)7-10/h5-
    7,18H,3-4H2,1-2H3,(H,15,1
    6);
    BCCNIIUPNMZPKC-UHFFFAOYSA-N    		 CC(C)(C(=O)NCCS)Oc1cc(cc(c1)Cl)Cl; CC(C)
    (Oc1cc(Cl)cc(Cl)c1)C(=O)NCCS    		 2-[3,5-bis(chloranyl)phenoxy]-2-methyl-~{N}-(2-sulfanylethyl)propanamide
    41762
    T5X
    ZINC000024933683    		 5 C17 H30 N4 O15 P3 S InChI=1S/C17H29N4O15P3S/c
    1-9-13(3-4-34-39(32,33)36
    -38(29,30)31)40-16(21(9)6
    -11-5-19-10(2)20-15(11)18
    )17(25,8-22)14(24)12(23)7
    -35-37(26,27)28/h5,12,14,
    22-25H,3-4,6-8H2,1-2H3,(H
    6-,18,19,20,26,27,28,29,3
    0,31,32,33)/p+1/t12-,14+,
    17+/m1/s1;
    CRLXIEJPMQNLRP-IFIJOSMWSA-O    		 O=P(O)(O)OCC(O)C(O)C(O)(c1sc(c([n+]1Cc2c
    nc(nc2N)C)C)CCOP(=O)(O)OP(=O)(O)O)CO; Cc
    1ncc(C[n+]2c(C)c(CCO[P@](O)(=O)O[P](O)(O
    )=O)sc2[C@](O)(CO)[C@@H](O)[C@H](O)CO[P]
    (O)(O)=O)c(N)n1; Cc1ncc(C[n+]2c(C)c(CCO[
    P](O)(=O)O[P](O)(O)=O)sc2[C](O)(CO)[CH](
    O)[CH](O)CO[P](O)(O)=O)c(N)n1; Cc1c(sc([
    n+]1Cc2cnc(nc2N)C)C(CO)(C(C(COP(=O)(O)O)
    O)O)O)CCOP(=O)(O)OP(=O)(O)O; Cc1c(sc([n+
    ]1Cc2cnc(nc2N)C)[C@](CO)([C@H]([C@@H](CO
    P(=O)(O)O)O)O)O)CCO[P@@](=O)(O)OP(=O)(O)
    O    		 2-C-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thia zol-3-ium-2-yl}-5-O-phosphono-D-xylitol;
    D-XYLULOSE-5-PHOSPHATE THIAMIN DIPHOSPHATE ADDUCT
    41763
    T5Y
    CHEMBL662
    ZINC000008737707    		 15 C5 H5 N O InChI=1S/C5H5NO/c7-5-3-1-
    2-4-6-5/h1-4H,(H,6,7);
    UBQKCCHYAOITMY-UHFFFAOYSA-N    		 c1nc(O)ccc1; c1ccnc(c1)O; Oc1ccccn1 pyridin-2-ol
    41764
    T5Z    		 1 C13 H18 Br N O3 S InChI=1S/C13H18BrNO3S/c1-
    13(2,12(16)15-6-7-19)18-9
    -4-5-10(14)11(8-9)17-3/h4
    -5,8,19H,6-7H2,1-3H3,(H,1
    5,16);
    QVVVMZSMTQUOMU-UHFFFAOYSA-N    		 CC(C)(C(=O)NCCS)Oc1ccc(c(c1)OC)Br; COc1c
    c(OC(C)(C)C(=O)NCCS)ccc1Br    		 2-(4-bromanyl-3-methoxy-phenoxy)-2-methyl-~{N}-(2-sulfanylethyl)propanamide
    41765
    T60
    ZINC000006956474    		 8 C20 H20 N4 O3 InChI=1S/C20H20N4O3/c1-2-
    27-19(25)16-6-8-17(9-7-16
    )23-20(26)21-14-15-4-10-1
    8(11-5-15)24-13-3-12-22-2
    4/h3-13H,2,14H2,1H3,(H2,2
    1,23,26);
    KQUKHINHCUELQL-UHFFFAOYSA-N    		 CCOC(=O)c1ccc(NC(=O)NCc2ccc(cc2)n3cccn3)
    cc1; CCOC(=O)c1ccc(cc1)NC(=O)NCc2ccc(cc2
    )n3cccn3    		 ethyl 4-[(4-pyrazol-1-ylphenyl)methylcarbamoylamino]benzoate;
    ethyl 4-(3-(4-(1H-pyrazol-1-yl)benzyl)ureido)benzoate
    41766
    T61
    CHEMBL3797843
    ZINC000653852787    		 4 C14 H11 Cl N2 O3 InChI=1S/C14H11ClN2O3/c15
    -11-7-6-10(14(19)17-20)8-
    12(11)16-13(18)9-4-2-1-3-
    5-9/h1-8,20H,(H,16,18)(H,
    17,19);
    BBBOKCZDRCMPOZ-UHFFFAOYSA-N    		 ONC(=O)c1ccc(Cl)c(NC(=O)c2ccccc2)c1; c1c
    cc(cc1)C(=O)Nc2cc(ccc2Cl)C(=O)NO    		 3-benzamido-4-chloranyl-~{N}-oxidanyl-benzamide
    41767
    T62
    CHEMBL3309986
    ZINC000098209436    		 1 C16 H13 N5 O2 InChI=1S/C16H13N5O2/c17-1
    6-19-15-12-3-1-2-4-13(12)
    18-14(21(15)20-16)7-9-5-1
    0(22)8-11(23)6-9/h1-6,8,2
    2-23H,7H2,(H2,17,20);
    DXCBGOVJQFRCDX-UHFFFAOYSA-N    		 n1c(n3nc(nc3c2c1cccc2)N)Cc4cc(O)cc(O)c4;
    c1ccc2c(c1)c3nc(nn3c(n2)Cc4cc(cc(c4)O)O
    )N; Nc1nn2c(Cc3cc(O)cc(O)c3)nc4ccccc4c2n
    1    		 5-(2-amino-[1,2,4]triazolo[1,5-c]quinazolin-5-ylmethyl)-benzene-1,3-diol
    41768
    T63
    ZINC000020283025    		 2 C10 H8 N2 O InChI=1S/C10H8N2O/c13-9-6
    -11-10(12-7-9)8-4-2-1-3-5
    -8/h1-7,13H;
    VXOJYMHSOARYSV-UHFFFAOYSA-N    		 c1ccc(cc1)c2ncc(cn2)O; Oc1cnc(nc1)c2cccc
    c2; Oc1cnc(nc1)c1ccccc1    		 2-phenylpyrimidin-5-ol
    41769
    T64
    ZINC000263620425    		 0 C20 H28 N4 O15 P2 InChI=1S/C20H28N4O15P2/c1
    -8-5-23-13-3-9(25)11(37-1
    3)6-36-41(33,34)39-10-4-1
    4(38-12(10)7-35-40(30,31)
    32)24-16(15(8)21-18(23)27
    )20(2,29)17(26)22-19(24)2
    8/h5,9-14,16,25,29H,3-4,6
    -7H2,1-2H3,(H,33,34)(H,22
    ,26,28)(H2,30,31,32)/t9-,
    10-,11+,12+,13+,14+,16-,2
    0+/m0/s1;
    FMDCHCYHBVGOEO-IWBSTULPSA-N    		 CC1=C[N]2[CH]3C[CH](O)[CH](CO[P](O)(=O)O
    [CH]4C[CH](O[CH]4CO[P](O)(O)=O)N5[CH](C1
    =NC2=O)[C](C)(O)C(=O)NC5=O)O3; OP(OCC5C3
    CC(N1C(=O)NC(=O)C(C1C4=NC(N(C2CC(O)C(O2)
    COP(O3)(=O)O)C=C4C)=O)(O)C)O5)(O)=O; CC1
    =CN2C3CC(C(O3)COP(=O)(OC4CC(N5C(C1=NC2=O
    )C(C(=O)NC5=O)(C)O)OC4COP(=O)(O)O)O)O; P
    (=O)(OC[C@@H]1[C@H]2OP(OC[C@@H]3[C@H](C[
    C@H](N4C(N=C([C@H]5[C@@](C(NC(N5[C@H](O1
    )C2)=O)=O)(C)O)C(=C4)C)=O)O3)O)(=O)O)(O)
    O; CC1=CN2[C@H]3C[C@@H]([C@H](O3)COP(=O)
    (O[C@H]4C[C@H](N5[C@@H](C1=NC2=O)[C@@](C
    (=O)NC5=O)(C)O)O[C@@H]4COP(=O)(O)O)O)O    		 (6-4)photoproduct;
    [(2R,4S,5R,10S,11R,13R,18R,19S)-4,8,18-trihydroxy-18,24-dimethyl-8-oxido-15,17,22-trioxo-7,9,12,26-tetraoxa-1,14,16,21- tetraaza-8-phosphapentacyclo[18.2.2.1~2,5~.1~10,13~.0~14,19~]hexacosa-20,23-dien-11-yl]methyl dihydrogen phosphate
    41770
    T65    		 1 C18 H31 N O3 InChI=1S/C18H31NO3/c1-2-3
    -4-5-6-7-8-9-10-11-12-13-
    14-17(20)15-19-16-18(21)2
    2/h11-12,15H,2-10,13-14,1
    6H2,1H3,(H,21,22)/b12-11+
    ,19-15+;
    YSSZBWQPDXCJEP-IHFZGXTKSA-N    		 CCCCCCCCCC\C=C\CCC(=O)C=NCC(O)=O; CCCCCC
    CCCCC=CCCC(=O)C=NCC(=O)O; CCCCCCCCCCC=CC
    CC(=O)C=NCC(O)=O; CCCCCCCCCC/C=C/CCC(=O)
    /C=N/CC(=O)O    		 2-[E-(E-2-oxidanylidenehexadec-5-enylidene)amino]ethanoic acid
    41771
    T66
    ZINC000033821525    		 0 C15 H25 N5 O5 InChI=1S/C15H25N5O5/c1-10
    -8-19(15(25)18-13(10)22)9
    -12(21)20(7-6-17)11(14(23
    )24)4-2-3-5-16/h8,11H,2-7
    ,9,16-17H2,1H3,(H,23,24)(
    H,18,22,25)/t11-/m1/s1;
    BJZZFRWPJGBSSZ-LLVKDONJSA-N    		 CC1=CN(CC(=O)N(CCN)[CH](CCCCN)C(O)=O)C(=
    O)NC1=O; CC1=CN(C(=O)NC1=O)CC(=O)N(CCN)C
    (CCCCN)C(=O)O; CC1=CN(C(=O)NC1=O)CC(=O)N
    (CCN)[C@H](CCCCN)C(=O)O; CC1=CN(CC(=O)N(
    CCN)[C@H](CCCCN)C(O)=O)C(=O)NC1=O; O=C(N
    (C(C(=O)O)CCCCN)CCN)CN1C=C(C(=O)NC1=O)C    		 2-AMINOETHYLLYSINE-CARBONYLMETHYLENE-THYMINE
    41772
    T67    		 1 C14 H18 N4 O InChI=1S/C14H18N4O/c1-17-
    5-7-18(8-6-17)13(19)9-11-
    10-16-14-12(11)3-2-4-15-1
    4/h2-4,10H,5-9H2,1H3,(H,1
    5,16);
    XAAUHRXDRLNFFL-UHFFFAOYSA-N    		 N1(CCN(CC1)C(=O)Cc2cnc3ncccc23)C; CN1CCN
    (CC1)C(=O)Cc2c[nH]c3c2cccn3; CN1CCN(CC1)
    C(=O)Cc2c[nH]c3ncccc23    		 1-(4-methylpiperazin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethan-1-one
    41773
    T68
    CHEMBL3322308
    ZINC000095920923    		 1 C13 H17 N3 O7 InChI=1S/C13H17N3O7/c17-5
    -7-8(18)9(19)10(20)12(23-
    7)16-13(22)15-11(21)6-3-1
    -2-4-14-6/h1-4,7-10,12,17
    -20H,5H2,(H2,15,16,21,22)
    /t7-,8-,9+,10-,12-/m1/s1;
    CGKGUAIYBUNWNI-WSOSLHDDSA-N    		 OC[CH]1O[CH](NC(=O)NC(=O)c2ccccn2)[CH](O
    )[CH](O)[CH]1O; c1ccnc(c1)C(=O)NC(=O)NC2
    C(C(C(C(O2)CO)O)O)O; c1ccnc(c1)C(=O)NC(=
    O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO
    )O)O)O; OC[C@H]1O[C@@H](NC(=O)NC(=O)c2cc
    ccn2)[C@H](O)[C@@H](O)[C@@H]1O; O=C(NC1O
    C(C(O)C(O)C1O)CO)NC(=O)c2ncccc2    		 N-[(pyridin-2-ylcarbonyl)carbamoyl]-beta-D-glucopyranosylamine;
    N-[(pyridin-2-ylcarbonyl)carbamoyl]-beta-D-glucosylamine;
    N-[(pyridin-2-ylcarbonyl)carbamoyl]-D-glucosylamine;
    N-[(pyridin-2-ylcarbonyl)carbamoyl]-glucosylamine
    41774
    T69    		 0 C19 H35 N O4 S InChI=1S/C19H35NO4S/c1-11
    (8-16(22)19(4,5)6)7-15(21
    )13(3)17-20-14(10-25-17)9
    -12(2)18(23)24/h9,11,13-1
    7,20-22H,7-8,10H2,1-6H3,(
    H,23,24)/b12-9+/t11-,13-,
    14-,15-,16-,17+/m0/s1;
    WVXLBCZSXMEAME-XOAMCSGCSA-N    		 CC(CC(C(C)C1NC(CS1)C=C(C)C(=O)O)O)CC(C(C
    )(C)C)O; C[C@@H](C[C@@H]([C@H](C)[C@@H]1
    N[C@H](CS1)/C=C(\C)/C(=O)O)O)C[C@@H](C(C
    )(C)C)O; C[CH](C[CH](O)[CH](C)[CH]1N[CH]
    (CS1)C=C(C)C(O)=O)C[CH](O)C(C)(C)C; C[C@
    @H](C[C@H](O)[C@H](C)[C@@H]1N[C@H](CS1)/
    C=C(C)/C(O)=O)C[C@H](O)C(C)(C)C; C\C(=C/
    C1NC(SC1)C(C)C(O)CC(C)CC(O)C(C)(C)C)C(=O
    )O    		 (2E)-3-{(2R,4S)-2-[(2S,3S,5S,7S)-3,7-dihydroxy-5,8,8-trimethylnonan-2-yl]-1,3-thiazolidin-4-yl}-2-methylprop-2-enoic acid
    41775
    T6A
    ZINC000031516909    		 0 C15 H21 N6 O11 P InChI=1S/C15H21N6O11P/c1-
    5(22)7(14(25)26)19-15(27)
    20-11-8-12(17-3-16-11)21(
    4-18-8)13-10(24)9(23)6(32
    -13)2-31-33(28,29)30/h3-7
    ,9-10,13,22-24H,2H2,1H3,(
    H,25,26)(H2,28,29,30)(H2,
    16,17,19,20,27)/t5-,6-,7+
    ,9-,10-,13-/m1/s1;
    BHFCEFYJTLMMEQ-DWVDDHQFSA-N    		 CC(C(C(=O)O)NC(=O)Nc1c2c(ncn1)n(cn2)C3C(
    C(C(O3)COP(=O)(O)O)O)O)O; C[CH](O)[CH](N
    C(=O)Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)
    (O)=O)[CH](O)[CH]3O)C(O)=O; C[C@@H](O)[C
    @H](NC(=O)Nc1ncnc2n(cnc12)[C@@H]3O[C@H](
    CO[P](O)(O)=O)[C@@H](O)[C@H]3O)C(O)=O; O
    =C(O)C(NC(=O)Nc3ncnc1c3ncn1C2OC(C(O)C2O)
    COP(=O)(O)O)C(O)C; C[C@H]([C@@H](C(=O)O)
    NC(=O)Nc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@
    @H]([C@H](O3)COP(=O)(O)O)O)O)O    		 N-[N-(9-B-D-RIBOFURANOSYLPURIN-6-YL)CARBAMOYL]THREONINE-5'-MONOPHOSPHATE;
    N-(NEBULARIN-6-YLCARBAMOYL)-L-THREONINE-5'-MONOPHOSPHATE
    41776
    T6B
    CHEMBL4932930
    ZINC000072424172    		 1 C17 H17 N3 O3 InChI=1S/C17H17N3O3/c1-19
    -7-5-13-12(4-6-18-16(13)1
    9)14-2-3-15(23-14)17(21)2
    0-8-10-22-11-9-20/h2-7H,8
    -11H2,1H3;
    GADYVYMUQFVEQZ-UHFFFAOYSA-N    		 Cn1ccc2c1nccc2c3ccc(o3)C(=O)N4CCOCC4; Cn
    1ccc2c(ccnc12)c3oc(cc3)C(=O)N4CCOCC4    		 [5-(1-methylpyrrolo[2,3-b]pyridin-4-yl)furan-2-yl]-morpholin-4-yl-methanone;
    1-methyl-4-[5-(morpholin-4-ylcarbonyl)-2-furyl]-1H-pyrrolo[2,3-b]pyridine
    41777
    T6C
    CHEMBL309917
    ZINC000000391974    		 21 C6 H3 Cl3 O InChI=1S/C6H3Cl3O/c7-3-1-
    4(8)6(10)5(9)2-3/h1-2,10H;
    LINPIYWFGCPVIE-UHFFFAOYSA-N    		 c1c(cc(c(c1Cl)O)Cl)Cl; Oc1c(Cl)cc(Cl)cc1
    Cl; Clc1cc(Cl)cc(Cl)c1O    		 2,4,6-trichlorophenol
    41778
    T6D    		 0 C22 H40 O12 InChI=1S/C22H40O12/c1-2-3
    -4-5-6-7-8-9-14(24)31-11-
    13-16(26)18(28)20(30)22(3
    3-13)34-21-19(29)17(27)15
    (25)12(10-23)32-21/h12-13
    ,15-23,25-30H,2-11H2,1H3/
    t12-,13-,15-,16-,17+,18+,
    19-,20-,21-,22-/m1/s1;
    NWUMPUQFMKERLR-KWOKUELKSA-N    		 CCCCCCCCCC(=O)OC[CH]1O[CH](O[CH]2O[CH](C
    O)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH
    ]1O; C1(C(C(O)C(C(O1)COC(CCCCCCCCC)=O)O)
    O)OC2C(C(C(C(CO)O2)O)O)O; CCCCCCCCCC(=O)
    OCC1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)
    O)O; CCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]
    ([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@
    @H]([C@H](O2)CO)O)O)O)O)O)O; CCCCCCCCCC(
    =O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H
    ](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@
    @H]1O    		 alpha-D-glucopyranosyl 6-O-decanoyl-alpha-D-glucopyranoside;
    trehalose 6-decanoate
    41779
    T6E
    CHEMBL1998585
    ZINC000003988861    		 1 C20 H13 F4 N5 O S InChI=1S/C20H13F4N5OS/c21
    -14-6-3-11(20(22,23)24)7-
    15(14)29-19(30)28-12-4-1-
    10(2-5-12)13-8-31-18-16(1
    3)17(25)26-9-27-18/h1-9H,
    (H2,25,26,27)(H2,28,29,30
    );
    PTVPBWWDGZSEAF-UHFFFAOYSA-N    		 c1cc(ccc1c2csc3c2c(ncn3)N)NC(=O)Nc4cc(cc
    c4F)C(F)(F)F; Nc1ncnc2scc(c3ccc(NC(=O)Nc
    4cc(ccc4F)C(F)(F)F)cc3)c12; FC(F)(F)c1cc
    (c(F)cc1)NC(=O)Nc4ccc(c2c3c(ncnc3sc2)N)c
    c4    		 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
    41780
    T6F
    ZINC000058632330    		 7 C18 H32 N4 O16 P3 S InChI=1S/C18H31N4O16P3S/c
    1-9-13(3-4-36-41(34,35)38
    -40(31,32)33)42-17(22(9)6
    -11-5-20-10(2)21-16(11)19
    )18(27,8-23)15(26)14(25)1
    2(24)7-37-39(28,29)30/h5,
    12,14-15,23-27H,3-4,6-8H2
    ,1-2H3,(H6-,19,20,21,28,2
    9,30,31,32,33,34,35)/p+1/
    t12-,14-,15+,18+/m1/s1;
    AJFWOWNNZFXSES-TXPWEPMLSA-O    		 Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(CO)(C(C(C(C
    OP(=O)(O)O)O)O)O)O)CCOP(=O)(O)OP(=O)(O)O
    ; O=P(O)(O)OCC(O)C(O)C(O)C(O)(c1sc(c([n+
    ]1Cc2cnc(nc2N)C)C)CCOP(=O)(O)OP(=O)(O)O)
    CO; Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@](CO)(
    [C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O)
    CCO[P@@](=O)(O)OP(=O)(O)O; Cc1ncc(C[n+]2
    c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C](O
    )(CO)[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)
    c(N)n1; Cc1ncc(C[n+]2c(C)c(CCO[P@](O)(=O
    )O[P](O)(O)=O)sc2[C@](O)(CO)[C@@H](O)[C@
    H](O)[C@H](O)CO[P](O)(O)=O)c(N)n1    		 2-C-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium-2-yl}-6-O-phosphono-D-glucitol;
    D-FRUCTOSE-6-PHOSPHATE THIAMIN DIPHOSPHATE ADDUCT
    41781
    T6H    		 1 C12 H17 N O2 S InChI=1S/C12H17NO2S/c1-12
    (2,11(14)13-8-9-16)15-10-
    6-4-3-5-7-10/h3-7,16H,8-9
    H2,1-2H3,(H,13,14);
    BKIILAFCTOGNPQ-UHFFFAOYSA-N    		 CC(C)(Oc1ccccc1)C(=O)NCCS; CC(C)(C(=O)NC
    CS)Oc1ccccc1    		 2-methyl-2-phenoxy-~{N}-(2-sulfanylethyl)propanamide
    41782
    T6I
    CHEMBL5284493    		 1 C23 H26 F N O3 InChI=1S/C23H26FNO3/c1-14
    -7-9-17(10-8-14)21(15(2)2
    3(27)28)25-22(26)20(24)19
    -12-11-16-5-3-4-6-18(16)1
    3-19/h7-13,15,20-21H,3-6H
    2,1-2H3,(H,25,26)(H,27,28
    )/t15-,20+,21+/m1/s1;
    MQNFGUOKPYSZBX-NQERJWCQSA-N    		 C[C@H]([C@H](NC(=O)[C@@H](F)c1ccc2CCCCc2
    c1)c3ccc(C)cc3)C(O)=O; C[CH]([CH](NC(=O)
    [CH](F)c1ccc2CCCCc2c1)c3ccc(C)cc3)C(O)=O
    ; Cc1ccc(cc1)C(C(C)C(=O)O)NC(=O)C(c2ccc3
    c(c2)CCCC3)F; Cc1ccc(cc1)[C@H]([C@@H](C)
    C(=O)O)NC(=O)[C@H](c2ccc3c(c2)CCCC3)F    		 (2R,3S)-3-[[(2S)-2-fluoranyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid
    41783
    T6J
    ZINC000003888556    		 18 C9 H10 N2 O2 S InChI=1S/C9H10N2O2S/c1-14
    (12,13)6-9-10-7-4-2-3-5-8
    (7)11-9/h2-5H,6H2,1H3,(H,
    10,11);
    WCWTYTQSZZWNEW-UHFFFAOYSA-N    		 CS(=O)(=O)Cc1[nH]c2ccccc2n1; C[S](=O)(=O
    )Cc1[nH]c2ccccc2n1; n1c(nc2ccccc12)CS(C)
    (=O)=O    		 2-[(methylsulfonyl)methyl]-1H-benzimidazole
    41784
    T6K
    ZINC000230571026    		 0 C16 H26 N2 O15 P2 InChI=1S/C16H26N2O15P2/c1
    -6-4-18(16(24)17-14(6)23)
    10-3-8(19)9(31-10)5-29-34
    (25,26)33-35(27,28)32-15-
    13(22)12(21)11(20)7(2)30-
    15/h6-10,12-13,15,19,21-2
    2H,3-5H2,1-2H3,(H,25,26)(
    H,27,28)(H,17,23,24)/t6-,
    7-,8+,9-,10-,12+,13-,15-/
    m1/s1;
    GOBYTWJNFOHSGZ-JXBWMLSMSA-N    		 C[C@@H]1CN([C@H]2C[C@H](O)[C@@H](CO[P](O
    )(=O)O[P](O)(=O)O[C@H]3O[C@H](C)C(=O)[C@
    H](O)[C@H]3O)O2)C(=O)NC1=O; C[CH]1CN([CH
    ]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[
    CH]3O[CH](C)C(=O)[CH](O)[CH]3O)O2)C(=O)N
    C1=O; C[C@@H]1CN(C(=O)NC1=O)[C@H]2C[C@@H
    ]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C
    @@H]([C@H](C(=O)[C@H](O3)C)O)O)O; C3(C(O
    C(OP(O)(OP(OCC1OC(CC1O)N2C(NC(C(C2)C)=O)
    =O)(=O)O)=O)C(O)C3O)C)=O; CC1CN(C(=O)NC1
    =O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C
    (=O)C(O3)C)O)O)O    		 (2R,3R,4R,6R)-3,4-dihydroxy-6-methyl-5-oxotetrahydro-2H-pyran-2-yl {(2R,3S,5R)-3-hydroxy-5-[(5R)-5-methyl-2,4-dioxotetrahydropyrimidin-1(2H)-yl]tetrahydrofuran-2-yl}methyl dihydrogen diphosphate
    41785
    T6L
    CHEMBL5180161    		 1 C20 H17 Cl F5 N5 O4 InChI=1S/C20H17ClF5N5O4/c
    1-3-30-14(8-32)29-31(19(3
    0)34)16-13(23)7-10(18(28-
    16)35-9(2)20(24,25)26)17(
    33)27-15-11(21)5-4-6-12(1
    5)22/h4-7,9,32H,3,8H2,1-2
    H3,(H,27,33)/t9-/m0/s1;
    OTVJNMGRFHZVRL-VIFPVBQESA-N    		 CCN1C(=NN(C1=O)c2nc(O[C@@H](C)C(F)(F)F)c
    (cc2F)C(=O)Nc3c(F)cccc3Cl)CO; CCN1C(=NN(
    C1=O)c2c(cc(c(n2)OC(C)C(F)(F)F)C(=O)Nc3c
    (cccc3Cl)F)F)CO; Fc1cccc(Cl)c1NC(=O)c1cc
    (F)c(nc1OC(C)C(F)(F)F)N1N=C(CO)N(CC)C1=O
    ; CCN1C(=NN(C1=O)c2c(cc(c(n2)O[C@@H](C)C
    (F)(F)F)C(=O)Nc3c(cccc3Cl)F)F)CO; CCN1C(
    =NN(C1=O)c2nc(O[CH](C)C(F)(F)F)c(cc2F)C(
    =O)Nc3c(F)cccc3Cl)CO    		 (6M)-N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-5-fluoro-2-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}pyridine-3-carboxamide
    41786
    T6M
    ZINC000007308566    		 1 C12 H15 Cl N2 O3 S InChI=1S/C12H15ClN2O3S/c1
    -10(16)14-6-8-15(9-7-14)1
    9(17,18)12-4-2-11(13)3-5-
    12/h2-5H,6-9H2,1H3;
    VTRBWFKJTCGLDP-UHFFFAOYSA-N    		 CC(=O)N1CCN(CC1)[S](=O)(=O)c2ccc(Cl)cc2;
    N1(CCN(CC1)C(C)=O)S(c2ccc(cc2)Cl)(=O)=O
    ; CC(=O)N1CCN(CC1)S(=O)(=O)c2ccc(cc2)Cl    		 1-{4-[(4-chlorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one
    41787
    T6N    		 1 C13 H19 N O2 S InChI=1S/C13H19NO2S/c1-10
    -4-6-11(7-5-10)16-13(2,3)
    12(15)14-8-9-17/h4-7,17H,
    8-9H2,1-3H3,(H,14,15);
    QMHUJMFZVOXMEY-UHFFFAOYSA-N    		 Cc1ccc(OC(C)(C)C(=O)NCCS)cc1; Cc1ccc(cc1
    )OC(C)(C)C(=O)NCCS    		 2-methyl-2-(4-methylphenoxy)-~{N}-(2-sulfanylethyl)propanamide
    41788
    T6O    		 1 C13 H17 N5 O8 S2 InChI=1S/C13H17N5O8S2/c1-
    5-7(10(20)18(5)28(23,24)2
    5)16-9(19)8(6-4-27-12(14)
    15-6)17-26-13(2,3)11(21)2
    2/h4-5,7H,1-3H3,(H2,14,15
    )(H,16,19)(H,21,22)(H,23,
    24,25)/t5-,7-/m1/s1;
    WZPBZJONDBGPKJ-IYSWYEEDSA-N    		 C[CH]1[CH](NC(=O)C(=NOC(C)(C)C(O)=O)c2cs
    c(N)n2)C(=O)N1[S](O)(=O)=O; C[C@@H]1[C@@
    H](NC(=O)C(=N/OC(C)(C)C(O)=O)\c2csc(N)n2
    )C(=O)N1[S](O)(=O)=O; CC1C(C(=O)N1S(=O)(
    =O)O)NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(n2)N    		 aztreonam;
    2-[[1-(2-azanyl-1,3-thiazol-4-yl)-2-[(2-methyl-4-oxidanylidene-1-sulfo-azetidin-3-yl)amino]-2-oxidanylidene-ethylidene]amino]oxy-2-methyl-propanoic acid
    41789
    T6P
    DB02430    		 0 C12 H23 O14 P InChI=1S/C12H23O14P/c13-1
    -3-5(14)7(16)9(18)11(24-3
    )26-12-10(19)8(17)6(15)4(
    25-12)2-23-27(20,21)22/h3
    -19H,1-2H2,(H2,20,21,22)/
    t3-,4-,5-,6-,7+,8+,9-,10-
    ,11-,12-/m1/s1;
    LABSPYBHMPDTEL-LIZSDCNHSA-N    		 OC[CH]1O[CH](O[CH]2O[CH](CO[P](O)(O)=O)[
    CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O
    ; O=P(O)(O)OCC2OC(OC1OC(CO)C(O)C(O)C1O)C
    (O)C(O)C2O; C(C1C(C(C(C(O1)OC2C(C(C(C(O2
    )COP(=O)(O)O)O)O)O)O)O)O)O; C([C@@H]1[C@
    H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H](
    [C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O)
    O)O)O)O; OC[C@H]1O[C@H](O[C@H]2O[C@H](CO
    [P](O)(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@
    H](O)[C@@H](O)[C@@H]1O    		 Trehalose-6-phosphate;
    6-O-phosphono-alpha-D-glucopyranosyl alpha-D-glucopyranoside
    41790
    T6Q
    CHEMBL2348651
    ZINC000095603671    		 3 C23 H26 N8 O S InChI=1S/C23H26N8OS/c1-15
    -21(33-23(25-3)27-15)20-1
    7(13-24)14-26-22(29-20)28
    -18-6-4-7-19(12-18)31-9-5
    -8-30(10-11-31)16(2)32/h4
    ,6-7,12,14H,5,8-11H2,1-3H
    3,(H,25,27)(H,26,28,29);
    DZHBFQMOLIUZMP-UHFFFAOYSA-N    		 CNc1sc(c(C)n1)c2nc(Nc3cccc(c3)N4CCCN(CC4
    )C(C)=O)ncc2C#N; Cc1c(sc(n1)NC)c2c(cnc(n
    2)Nc3cccc(c3)N4CCCN(CC4)C(=O)C)C#N; O=C(
    N4CCCN(c1cccc(c1)Nc2ncc(C#N)c(n2)c3sc(nc
    3C)NC)CC4)C    		 2-[[3-(4-ethanoyl-1,4-diazepan-1-yl)phenyl]amino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile
    41791
    T6R
    ZINC000001473033    		 3 C9 H10 N2 InChI=1S/C9H10N2/c1-2-11-
    7-10-8-5-3-4-6-9(8)11/h3-
    7H,2H2,1H3;
    WVNMLOGVAVGQIT-UHFFFAOYSA-N    		 CCn1cnc2c1cccc2; CCn1cnc2ccccc21; CCn1cn
    c2ccccc12    		 1-ethyl-1H-benzimidazole
    41792
    T6S
    CHEMBL4067008    		 2 C12 H22 O14 S InChI=1S/C12H22O14S/c13-1
    -3-5(14)7(16)9(18)11(24-3
    )26-12-10(19)8(17)6(15)4(
    25-12)2-23-27(20,21)22/h3
    -19H,1-2H2,(H,20,21,22)/t
    3-,4-,5-,6-,7+,8+,9-,10-,
    11-,12-/m1/s1;
    AJWOGPXMZBTABG-LIZSDCNHSA-N    		 OC[CH]1O[CH](O[CH]2O[CH](CO[S](O)(=O)=O)
    [CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1
    O; C(C1C(C(C(C(O1)OC2C(C(C(C(O2)COS(=O)(
    =O)O)O)O)O)O)O)O)O; OC[C@H]1O[C@H](O[C@H
    ]2O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@H](O
    )[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O; C([C
    @@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]
    2[C@@H]([C@H]([C@@H]([C@H](O2)COS(=O)(=O
    )O)O)O)O)O)O)O)O; C1(C(O)C(O)C(C(O1)OC2C
    (O)C(O)C(C(O2)CO)O)O)COS(O)(=O)=O    		 alpha-D-glucopyranosyl 6-O-sulfo-alpha-D-glucopyranoside
    41793
    T6T
    CHEMBL3183898
    ZINC000003830878    		 6 C6 H12 O6 InChI=1S/C6H12O6/c7-2-6(1
    1)5(10)4(9)3(8)1-12-6/h3-
    5,7-11H,1-2H2/t3-,4+,5+,6
    +/m1/s1;
    LKDRXBCSQODPBY-VANKVMQKSA-N    		 OC[C]1(O)OC[CH](O)[CH](O)[CH]1O; OC1C(OC
    C(C1O)O)(CO)O; OC[C@]1(O)OC[C@@H](O)[C@H
    ](O)[C@@H]1O; C1[C@H]([C@@H]([C@@H]([C@@
    ](O1)(CO)O)O)O)O; C1C(C(C(C(O1)(CO)O)O)O
    )O    		 alpha-D-tagatopyranose;
    alpha-D-tagatose;
    D-tagatose;
    tagatose
    41794
    T6U
    CHEMBL5289714    		 1 C8 H6 Br N3 O3 InChI=1S/C8H6BrN3O3/c1-3-
    10-8(12-15-3)6-7(14)4(13)
    2-5(9)11-6/h2,14H,1H3,(H,
    11,13);
    VCOZTCCRJIGBLQ-UHFFFAOYSA-N    		 Cc1nc(no1)C2=C(C(=O)C=C(N2)Br)O; Cc1onc(
    n1)C2=C(O)C(=O)C=C(Br)N2; OC1=C(NC(Br)=C
    C1=O)c1nc(C)on1    		 (2P)-6-bromo-3-hydroxy-2-(5-methyl-1,2,4-oxadiazol-3-yl)pyridin-4(1H)-one
    41795
    T6V
    ZINC000001193291    		 1 C12 H13 N O3 S InChI=1S/C12H13NO3S/c1-10
    (14)13(11-5-3-2-4-6-11)12
    -7-8-17(15,16)9-12/h2-8,1
    2H,9H2,1H3/t12-/m0/s1;
    KBIYZUQDVPCCPL-LBPRGKRZSA-N    		 CC(=O)N(c1ccccc1)C2CS(=O)(=O)C=C2; CC(=O
    )N([CH]1C[S](=O)(=O)C=C1)c2ccccc2; CC(=O
    )N([C@@H]1C[S](=O)(=O)C=C1)c2ccccc2; CC(
    =O)N(c1ccccc1)[C@@H]2CS(=O)(=O)C=C2; c1c
    c(ccc1)N(C(C)=O)C2C=CS(C2)(=O)=O    		 N-[(3S)-1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl]-N-phenylacetamide
    41796
    T6W    		 1 C12 H16 Cl N2 O4 S InChI=1S/C12H15ClN2O4S/c1
    -12(2,11(16)14-5-6-20)19-
    10-4-3-8(15(17)18)7-9(10)
    13/h3-4,7H,5-6H2,1-2H3,(H
    2-,14,16,17,18,20)/p+1;
    PHBDFVDEJDSKGW-UHFFFAOYSA-O    		 CC(C)(C(=O)NCCS)Oc1ccc(cc1Cl)[N+](=O)O;
    CC(C)(Oc1ccc(cc1Cl)[N+](O)=O)C(=O)NCCS    		 2-[2-chloranyl-4-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenoxy]-2-methyl-~{N}-(2-sulfanylethyl)propanamide
    41797
    T6X
    CHEMBL5563303    		 6 C27 H36 N6 O InChI=1S/C27H36N6O/c1-4-2
    2(17-34)30-27-31-25(24-26
    (32-27)33(18-29-24)19(2)3
    )28-16-9-5-6-11-20-13-10-
    14-21-12-7-8-15-23(20)21/
    h7-8,10,12-15,18-19,22,34
    H,4-6,9,11,16-17H2,1-3H3,
    (H2,28,30,31,32)/t22-/m1/
    s1;
    VMZLWLKLMRYJFQ-JOCHJYFZSA-N    		 CC[C@H](CO)Nc1nc(NCCCCCc2cccc3ccccc23)c4
    ncn(C(C)C)c4n1; CC[C@H](CO)Nc1nc(c2c(n1)
    n(cn2)C(C)C)NCCCCCc3cccc4c3cccc4; CCC(CO
    )Nc1nc(c2c(n1)n(cn2)C(C)C)NCCCCCc3cccc4c
    3cccc4; CC[CH](CO)Nc1nc(NCCCCCc2cccc3ccc
    cc23)c4ncn(C(C)C)c4n1    		 (2R)-2-[[6-(5-naphthalen-1-ylpentylamino)-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
    41798
    T6Y
    ZINC000045291477    		 1 C11 H15 Cl N2 O S InChI=1S/C11H15ClN2OS/c1-
    9(15)14-6-4-13(5-7-14)8-1
    0-2-3-11(12)16-10/h2-3H,4
    -8H2,1H3;
    KIKCPJKIAGFHCO-UHFFFAOYSA-N    		 N1(CCN(CC1)C(C)=O)Cc2ccc(s2)Cl; CC(=O)N1
    CCN(CC1)Cc2sc(Cl)cc2; CC(=O)N1CCN(CC1)Cc
    2ccc(s2)Cl    		 1-{4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl}ethan-1-one
    41799
    T6Z
    CHEMBL4446363
    ZINC000621478275    		 1 C11 H12 N O4 P InChI=1S/C11H12NO4P/c1-12
    -10-5-3-2-4-9(10)8(6-11(1
    2)13)7-17(14,15)16/h2-6H,
    7H2,1H3,(H2,14,15,16);
    LOQZOOPJJBKDAA-UHFFFAOYSA-N    		 CN1C(=O)C=C(C[P](O)(O)=O)c2ccccc12; CN2C
    (C=C(CP(O)(=O)O)c1ccccc12)=O; CN1c2ccccc
    2C(=CC1=O)CP(=O)(O)O    		 [(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid
    41800
    T70
    CHEMBL2325014
    DB14856
    ZINC000095582552    		 1 C18 H12 Cl2 F N5 O3 S2 InChI=1S/C18H12Cl2FN5O3S2
    /c19-9-1-2-14(10(3-9)11-6
    -24-25-18(11)22)29-15-5-1
    3(21)16(4-12(15)20)31(27,
    28)26-17-7-30-8-23-17/h1-
    8,26H,(H3,22,24,25);
    ZYSCOUXLBXGGIM-UHFFFAOYSA-N    		 Nc1[nH]ncc1c2cc(Cl)ccc2Oc3cc(F)c(cc3Cl)[
    S](=O)(=O)Nc4cscn4; c1cc(c(cc1Cl)c2cn[nH
    ]c2N)Oc3cc(c(cc3Cl)S(=O)(=O)Nc4cscn4)F    		 PF-05089771;
    4-[2-(5-azanyl-1~{H}-pyrazol-4-yl)-4-chloranyl-phenoxy]-5-chloranyl-2-fluoranyl-~{N}-(1,3-thiazol-4-yl)benzenesulfonamide
    Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).