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

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    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    28201
    I8Y
    CHEMBL5221494    		 4 C14 H9 N O6 S InChI=1S/C14H9NO6S/c15-11
    -9(22(19,20)21)5-8-10(14(
    11)18)13(17)7-4-2-1-3-6(7
    )12(8)16/h1-5,18H,15H2,(H
    ,19,20,21);
    UJIPILVKRSZCAC-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)N)S(=O
    )(=O)O; O=S(=O)(O)c1cc2C(=O)c3ccccc3C(=O
    )c2c(O)c1N; Nc1c(O)c2C(=O)c3ccccc3C(=O)c
    2cc1[S](O)(=O)=O    		 3-amino-4-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid
    28202
    I8Z    		 0 C5 H10 O10 P2 InChI=1S/C5H10O10P2/c6-3-
    2(1-12-16(7,8)9)13-5-4(3)
    14-17(10,11)15-5/h2-6H,1H
    2,(H,10,11)(H2,7,8,9)/t2-
    ,3-,4-,5-/m1/s1;
    OXGUIUWFXGIWNM-TXICZTDVSA-N    		 C(C1C(C2C(O1)OP(=O)(O2)O)O)OP(=O)(O)O; O
    [C@@H]1[C@@H](CO[P](O)(O)=O)O[C@@H]2O[P]
    (O)(=O)O[C@H]12; O[CH]1[CH](CO[P](O)(O)=
    O)O[CH]2O[P](O)(=O)O[CH]12; C([C@@H]1[C@
    H]([C@@H]2[C@H](O1)OP(=O)(O2)O)O)OP(=O)(
    O)O    		 Alpha-D-ribose-1,2-cyclic-phosphate-5-phosphate;
    [(5~{R},6~{R})-2,6-bis(oxidanyl)-2-oxidanylidene-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3,2]dioxaphosphol-5-yl]methyl dihydrogen phosphate
    28203
    I90
    CHEMBL5175646    		 1 C25 H20 N6 O3 InChI=1S/C25H20N6O3/c1-29
    -16-21(15-27-29)20-12-19-
    11-17(5-6-23(19)26-14-20)
    9-10-30-25(32)8-7-24(28-3
    0)18-3-2-4-22(13-18)31(33
    )34/h2-8,11-16H,9-10H2,1H
    3;
    CLULHEURWZPEMA-UHFFFAOYSA-N    		 Cn1cc(cn1)c2cc3cc(ccc3nc2)CCN4C(=O)C=CC(
    =N4)c5cccc(c5)[N+](=O)[O-]; Cn1cc(cn1)c2
    cnc3ccc(CCN4N=C(C=CC4=O)c5cccc(c5)[N+]([
    O-])=O)cc3c2    		 2-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-6-(3-nitrophenyl)pyridazin-3-one
    28204
    I91
    CHEMBL5188002    		 4 C16 H11 N O7 S InChI=1S/C16H11NO7S/c18-1
    2-5-10-11(6-13(12)25(23,2
    4)17-7-14(19)20)16(22)9-4
    -2-1-3-8(9)15(10)21/h1-6,
    17-18H,7H2,(H,19,20);
    YKNJQQVUXNATBD-UHFFFAOYSA-N    		 OC(=O)CN[S](=O)(=O)c1cc2C(=O)c3ccccc3C(=
    O)c2cc1O; O=C(O)CNS(=O)(=O)c1cc2c(cc1O)C
    (=O)c1ccccc1C2=O; c1ccc2c(c1)C(=O)c3cc(c
    (cc3C2=O)S(=O)(=O)NCC(=O)O)O    		 N-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)glycine
    28205
    I92
    ZINC000095920806    		 1 C10 H7 Br O4 InChI=1S/C10H7BrO4/c11-7-
    4-2-1-3-6(7)8(12)5-9(13)1
    0(14)15/h1-4H,5H2,(H,14,1
    5);
    HQXXYSXUODFGRE-UHFFFAOYSA-N    		 c1ccc(c(c1)C(=O)CC(=O)C(=O)O)Br; O=C(c1c
    cccc1Br)CC(=O)C(=O)O; OC(=O)C(=O)CC(=O)c
    1ccccc1Br    		 4-(2-bromophenyl)-2,4-dioxobutanoic acid
    28206
    I93
    ZINC000095921118    		 1 C11 H8 Cl F O4 InChI=1S/C11H8ClFO4/c1-5-
    2-3-6(13)9(10(5)12)7(14)4
    -8(15)11(16)17/h2-3H,4H2,
    1H3,(H,16,17);
    ZIEFMRIMKUUCBZ-UHFFFAOYSA-N    		 Fc1c(C(=O)CC(=O)C(=O)O)c(Cl)c(cc1)C; Cc1
    ccc(c(c1Cl)C(=O)CC(=O)C(=O)O)F; Cc1ccc(F
    )c(c1Cl)C(=O)CC(=O)C(O)=O    		 4-(2-chloro-6-fluoro-3-methylphenyl)-2,4-dioxobutanoic acid
    28207
    I94
    CHEMBL5172104    		 1 C28 H23 F3 N6 O2 InChI=1S/C28H23F3N6O2/c1-
    32-27(39)22-5-4-18(13-23(
    22)28(29,30)31)25-7-8-26(
    38)37(35-25)10-9-17-3-6-2
    4-19(11-17)12-20(14-33-24
    )21-15-34-36(2)16-21/h3-8
    ,11-16H,9-10H2,1-2H3,(H,3
    2,39);
    QUMBDXILECDMAC-UHFFFAOYSA-N    		 CNC(=O)c1ccc(cc1C(F)(F)F)C2=NN(C(=O)C=C2
    )CCc3ccc4c(c3)cc(cn4)c5cnn(c5)C; CNC(=O)
    c1ccc(cc1C(F)(F)F)C2=NN(CCc3ccc4ncc(cc4c
    3)c5cnn(C)c5)C(=O)C=C2    		 ~{N}-methyl-4-[1-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-6-oxidanylidene-pyridazin-3-yl]-2-(trifluoromethyl)benzamide
    28208
    I96
    CHEMBL230641
    ZINC000014964398    		 1 C16 H18 N4 S2 InChI=1S/C16H18N4S2/c1-11
    (2)13-7-3-4-8-14(13)17-15
    -18-16(20-19-15)22-10-12-
    6-5-9-21-12/h3-9,11H,10H2
    ,1-2H3,(H2,17,18,19,20);
    QMNSHLAPQLBIGP-UHFFFAOYSA-N    		 CC(C)c1ccccc1Nc2[nH]nc(n2)SCc3cccs3; CC(
    C)c1ccccc1Nc2[nH]nc(SCc3sccc3)n2; n3c(SC
    c1sccc1)nc(Nc2ccccc2C(C)C)n3    		 N-(2-ISOPROPYLPHENYL)-3-[(2-THIENYLMETHYL)THIO]-1H-1,2,4-TRIAZOL-5-AMINE
    28209
    I98
    CHEMBL5279085
    ZINC000263620455    		 1 C16 H14 Cl F N2 O4 InChI=1S/C16H14ClFN2O4/c1
    7-10-2-4-12(14(5-10)24-8-
    15(21)22)16(23)20-7-9-1-3
    -11(19)6-13(9)18/h1-6H,7-
    8,19H2,(H,20,23)(H,21,22);
    GFJYPJDGRCZNDI-UHFFFAOYSA-N    		 Nc1ccc(CNC(=O)c2ccc(Cl)cc2OCC(O)=O)c(F)c
    1; O=C(c1c(OCC(=O)O)cc(Cl)cc1)NCc2ccc(N)
    cc2F; c1cc(c(cc1N)F)CNC(=O)c2ccc(cc2OCC(
    =O)O)Cl    		 {2-[(4-amino-2-fluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid
    28210
    I99    		 6 C20 H17 N O7 S InChI=1S/C20H17NO7S/c22-1
    6-8-14-15(19(24)13-6-2-1-
    5-12(13)18(14)23)9-17(16)
    29(27,28)21-7-3-4-11(10-2
    1)20(25)26/h1-2,5-6,8-9,1
    1,22H,3-4,7,10H2,(H,25,26
    )/t11-/m1/s1;
    WJGDJAJWMMMYSV-LLVKDONJSA-N    		 c1ccc2c(c1)C(=O)c3cc(c(cc3C2=O)S(=O)(=O)
    N4CCCC(C4)C(=O)O)O; OC(=O)[CH]1CCCN(C1)[
    S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3cc2O;
    OC(=O)[C@@H]1CCCN(C1)[S](=O)(=O)c2cc3C(
    =O)c4ccccc4C(=O)c3cc2O; c1ccc2c(c1)C(=O)
    c3cc(c(cc3C2=O)S(=O)(=O)N4CCC[C@H](C4)C(
    =O)O)O; O=S(=O)(c1cc2C(=O)c3ccccc3C(=O)c
    2cc1O)N1CCCC(C1)C(=O)O    		 (3R)-1-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-3-carboxylic acid
    28211
    I9A    		 1 C7 H12 InChI=1S/C7H12/c1-2-7-4-3
    -6(1)5-7/h6-7H,1-5H2/t6-,
    7+;
    UMRZSTCPUPJPOJ-KNVOCYPGSA-N    		 C1CC2CCC1C2 (1s,4s)-bicyclo[2.2.1]heptane
    28212
    I9C    		 4 C17 H13 N O7 S InChI=1S/C17H13NO7S/c1-25
    -15(20)8-18-26(23,24)14-7
    -12-11(6-13(14)19)16(21)9
    -4-2-3-5-10(9)17(12)22/h2
    -7,18-19H,8H2,1H3;
    ICZKTIFKJAHTGW-UHFFFAOYSA-N    		 COC(=O)CN[S](=O)(=O)c1cc2C(=O)c3ccccc3C(
    =O)c2cc1O; O=C(OC)CNS(=O)(=O)c1cc2c(cc1O
    )C(=O)c1ccccc1C2=O; COC(=O)CNS(=O)(=O)c1
    cc2c(cc1O)C(=O)c3ccccc3C2=O    		 methyl N-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)glycinate
    28213
    I9F    		 4 C26 H26 N2 O11 S InChI=1S/C26H26N2O11S/c1-
    38-22(31)14-26(35,25(34)3
    9-2)13-21(30)27-7-9-28(10
    -8-27)40(36,37)20-12-18-1
    7(11-19(20)29)23(32)15-5-
    3-4-6-16(15)24(18)33/h3-6
    ,11-12,29,35H,7-10,13-14H
    2,1-2H3/t26-/m1/s1;
    RCVSIAGVCLZIRH-AREMUKBSSA-N    		 COC(=O)CC(CC(=O)N1CCN(CC1)S(=O)(=O)c2cc3
    c(cc2O)C(=O)c4ccccc4C3=O)(C(=O)OC)O; COC
    (=O)C[C@](CC(=O)N1CCN(CC1)S(=O)(=O)c2cc3
    c(cc2O)C(=O)c4ccccc4C3=O)(C(=O)OC)O; COC
    (=O)C[C](O)(CC(=O)N1CCN(CC1)[S](=O)(=O)c
    2cc3C(=O)c4ccccc4C(=O)c3cc2O)C(=O)OC; CO
    C(=O)C[C@](O)(CC(=O)N1CCN(CC1)[S](=O)(=O
    )c2cc3C(=O)c4ccccc4C(=O)c3cc2O)C(=O)OC;
    O=S(=O)(c1cc2C(=O)c3ccccc3C(=O)c2cc1O)N1
    CCN(CC1)C(=O)CC(O)(CC(=O)OC)C(=O)OC    		 dimethyl (2R)-2-hydroxy-2-{2-[4-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperazin-1-yl]-2-oxoethyl}butanedioate
    28214
    I9G    		 9 C26 H33 N7 O7 S InChI=1S/C26H33N7O7S/c34-
    17-18(35)20(26(37)38)40-2
    5(19(17)36)33-7-5-31(6-8-
    33)23-21-16(28-30-29-23)1
    5-13-3-1-2-4-14(13)22(27-
    24(15)41-21)32-9-11-39-12
    -10-32/h17-20,25,34-36H,1
    -12H2,(H,37,38)/t17-,18-,
    19+,20-,25+/m0/s1;
    AQRGEQSNANJABA-WFFUTXBBSA-N    		 C1CCc2c(c3c4c(c(nnn4)N5CCN(CC5)[C@H]6[C@
    @H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)s
    c3nc2N7CCOCC7)C1; C7(O)C(O)C(N1CCN(CC1)c
    2c3c(nnn2)c4c(s3)nc(c5c4CCCC5)N6CCOCC6)O
    C(C7O)C(=O)O; O[CH]1[CH](O)[CH](O[CH]([C
    H]1O)C(O)=O)N2CCN(CC2)c3nnnc4c3sc5nc(N6C
    COCC6)c7CCCCc7c45; C1CCc2c(c3c4c(c(nnn4)
    N5CCN(CC5)C6C(C(C(C(O6)C(=O)O)O)O)O)sc3n
    c2N7CCOCC7)C1; O[C@@H]1[C@@H](O)[C@@H](O
    [C@@H]([C@H]1O)C(O)=O)N2CCN(CC2)c3nnnc4c
    3sc5nc(N6CCOCC6)c7CCCCc7c45    		 8-(4-beta-D-glucopyranuronosylpiperazin-1-yl)-5-(morpholin-4-yl)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3 -c]isoquinoline;
    UNC10201652-glucuronic acid conjugate
    28215
    I9H
    ZINC000584905771    		 1 C22 H21 Cl F2 N6 O3 InChI=1S/C22H21ClF2N6O3/c
    1-2-30(19(33)12-32)18-11-
    31(29-20(18)14-6-8-15(23)
    9-7-14)22(27-13-26)28-16-
    4-3-5-17(10-16)34-21(24)2
    5/h3-10,18,21,32H,2,11-12
    H2,1H3,(H,27,28)/t18-/m0/
    s1;
    GZPIECMFJJLDAB-SFHVURJKSA-N    		 CCN([CH]1CN(N=C1c2ccc(Cl)cc2)C(Nc3cccc(O
    C(F)F)c3)=NC#N)C(=O)CO; CCN([C@H]1CN(N=C
    1c2ccc(Cl)cc2)C(Nc3cccc(OC(F)F)c3)=NC#N)
    C(=O)CO; CCN(C1CN(N=C1c2ccc(cc2)Cl)C(=NC
    #N)Nc3cccc(c3)OC(F)F)C(=O)CO; CCN([C@H]1
    CN(N=C1c2ccc(cc2)Cl)/C(=N/C#N)/Nc3cccc(c
    3)OC(F)F)C(=O)CO    		 N-[3-(4-CHLOROPHENYL)-1-{N'-CYANO-N-[3-(DIFLUOROMETHOXY)PHENYL]CARBAMIMIDOYL}-4,5-DIHYDRO-1H- PYRAZOL-4-YL]-N-ETHYL-2-HYDROXYACETAMIDE
    28216
    I9K    		 4 C24 H22 N2 O11 S InChI=1S/C24H22N2O11S/c27
    -17-9-15-16(22(32)14-4-2-
    1-3-13(14)21(15)31)10-18(
    17)38(36,37)26-7-5-25(6-8
    -26)19(28)11-24(35,23(33)
    34)12-20(29)30/h1-4,9-10,
    27,35H,5-8,11-12H2,(H,29,
    30)(H,33,34)/t24-/m1/s1;
    BDGXYHKLUUUHLU-XMMPIXPASA-N    		 c1ccc2c(c1)C(=O)c3cc(c(cc3C2=O)S(=O)(=O)
    N4CCN(CC4)C(=O)CC(CC(=O)O)(C(=O)O)O)O; c
    1ccc2c(c1)C(=O)c3cc(c(cc3C2=O)S(=O)(=O)N
    4CCN(CC4)C(=O)C[C@@](CC(=O)O)(C(=O)O)O)O
    ; OC(=O)C[C@](O)(CC(=O)N1CCN(CC1)[S](=O)
    (=O)c2cc3C(=O)c4ccccc4C(=O)c3cc2O)C(O)=O
    ; OC(=O)C[C](O)(CC(=O)N1CCN(CC1)[S](=O)(
    =O)c2cc3C(=O)c4ccccc4C(=O)c3cc2O)C(O)=O;
    O=S(=O)(c1cc2C(=O)c3ccccc3C(=O)c2cc1O)N
    1CCN(CC1)C(=O)CC(O)(CC(=O)O)C(=O)O    		 (2R)-2-hydroxy-2-{2-[4-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperazin-1-yl]-2-oxoethyl}butanedioic acid
    28217
    I9L
    CHEMBL5395721    		 1 C8 H4 Cl N3 S InChI=1S/C8H4ClN3S/c9-5-1
    -2-6-7(3-5)13-8-11-10-4-1
    2(6)8/h1-4H;
    HBTRVOWZNDAHAF-UHFFFAOYSA-N    		 c1cc2c(cc1Cl)sc3n2cnn3; Clc1ccc2n3cnnc3s
    c2c1    		 6-chloranyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
    28218
    I9N
    CHEMBL5204170    		 5 C18 H16 N2 O6 S InChI=1S/C18H16N2O6S/c21-
    15-10-3-1-2-4-11(10)16(22
    )14-12(15)9-13(17(23)18(1
    4)24)27(25,26)20-7-5-19-6
    -8-20/h1-4,9,19,23-24H,5-
    8H2;
    LUICJQQAUHLELI-UHFFFAOYSA-N    		 Oc1c(O)c2C(=O)c3ccccc3C(=O)c2cc1[S](=O)(
    =O)N4CCNCC4; O=S(=O)(c1cc2C(=O)c3ccccc3C
    (=O)c2c(O)c1O)N1CCNCC1; c1ccc2c(c1)C(=O)
    c3cc(c(c(c3C2=O)O)O)S(=O)(=O)N4CCNCC4    		 1,2-dihydroxy-3-(piperazine-1-sulfonyl)anthracene-9,10-dione
    28219
    I9O
    ZINC000097301342    		 1 C14 H14 F3 N3 InChI=1S/C14H14F3N3/c15-1
    4(16,17)11-3-1-2-10(6-11)
    7-20-5-4-12-13(8-20)19-9-
    18-12/h1-3,6,9H,4-5,7-8H2
    ,(H,18,19);
    FOPKRYDZNCKFAQ-UHFFFAOYSA-N    		 c1cc(cc(c1)C(F)(F)F)CN2CCc3c(nc[nH]3)C2;
    FC(F)(F)c1cccc(CN2CCc3[nH]cnc3C2)c1    		 5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
    28220
    I9P
    CHEMBL4741969    		 1 C16 H14 N6 O5 InChI=1S/C16H14N6O5/c17-1
    6-21-12-11(14(25)22-16)18
    -6-10(19-12)13(24)20-9(15
    (26)27)5-7-1-3-8(23)4-2-7
    /h1-4,6,9,23H,5H2,(H,20,2
    4)(H,26,27)(H3,17,19,21,2
    2,25)/t9-/m1/s1;
    BYYDVPCOJAQWPZ-SECBINFHSA-N    		 NC1=Nc2nc(cnc2C(=O)N1)C(=O)N[CH](Cc3ccc(
    O)cc3)C(O)=O; c1cc(ccc1C[C@H](C(=O)O)NC(
    =O)c2cnc3c(n2)N=C(NC3=O)N)O; NC1=Nc2nc(c
    nc2C(=O)N1)C(=O)N[C@H](Cc3ccc(O)cc3)C(O)
    =O; c1cc(ccc1CC(C(=O)O)NC(=O)c2cnc3c(n2)
    N=C(NC3=O)N)O    		 (2R)-2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]-3-(4-hydroxyphenyl)propanoic acid;
    (2-amino-4-oxo-3,4-dihydropteridine-7-carbonyl)-D-tyrosine
    28221
    I9Q
    CHEMBL5172682    		 6 C17 H13 N O8 S InChI=1S/C17H13NO8S/c19-1
    2(20)5-6-18-27(25,26)11-7
    -10-13(17(24)16(11)23)15(
    22)9-4-2-1-3-8(9)14(10)21
    /h1-4,7,18,23-24H,5-6H2,(
    H,19,20);
    TVGDFUTTWNAYMD-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O
    )(=O)NCCC(=O)O; O=C(O)CCNS(=O)(=O)c1cc2C
    (=O)c3ccccc3C(=O)c2c(O)c1O; OC(=O)CCN[S]
    (=O)(=O)c1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O    		 N-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)-beta-alanine
    28222
    I9R
    CHEMBL5416085    		 1 C10 H9 N3 O2 S InChI=1S/C10H9N3O2S/c1-14
    -6-3-4-7(15-2)9-8(6)13-5-
    11-12-10(13)16-9/h3-5H,1-
    2H3;
    VIBQQSCMGFVXHL-UHFFFAOYSA-N    		 COc1ccc(OC)c2n3cnnc3sc12; COc1ccc(c2c1n3
    cnnc3s2)OC    		 5,8-dimethoxy-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
    28223
    I9U    		 1 C20 H20 F2 N4 O2 InChI=1S/C20H20F2N4O2/c1-
    11-7-12(2)26(24-11)13-8-1
    6(21)15(17(22)9-13)10-19(
    27)23-20-14-5-3-4-6-18(14
    )28-25-20/h7-9H,3-6,10H2,
    1-2H3,(H,23,25,27);
    KHMWCMCBIAGTAK-UHFFFAOYSA-N    		 Cc1cc(n(n1)c2cc(c(c(c2)F)CC(=O)Nc3c4c(on
    3)CCCC4)F)C; Cc1cc(C)n(n1)c2cc(F)c(CC(=O
    )Nc3noc4CCCCc34)c(F)c2    		 2-[4-(3,5-dimethylpyrazol-1-yl)-2,6-bis(fluoranyl)phenyl]-~{N}-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)ethanamide
    28224
    I9V
    CHEMBL227421
    ZINC000014960788    		 2 C14 H16 Cl N5 O4 S InChI=1S/C14H16ClN5O4S/c1
    -14(2,12(21)22)20-25(23,2
    4)7-3-4-8-9(5-7)11(19-13(
    16)17)18-6-10(8)15/h3-6,2
    0H,1-2H3,(H,21,22)(H4,16,
    17,18,19);
    XSDAXWRCPTYNOD-UHFFFAOYSA-N    		 [H]/N=C(\N)/Nc1c2cc(ccc2c(cn1)Cl)S(=O)(=
    O)NC(C)(C)C(=O)O; CC(C)(N[S](=O)(=O)c1cc
    c2c(Cl)cnc(NC(N)=N)c2c1)C(O)=O; CC(C)(C(
    =O)O)NS(=O)(=O)c1ccc2c(c1)c(ncc2Cl)NC(=N
    )N    		 2-[(1-carbamimidamido-4-chloranyl-isoquinolin-7-yl)sulfonylamino]-2-methyl-propanoic acid;
    UK-371804
    28225
    I9W
    CHEMBL5195204    		 1 C21 H24 N6 O3 InChI=1S/C21H24N6O3/c1-13
    -17(6-7-18(24-13)25-20(29
    )26-19(28)21(2,3)4)30-15-
    8-9-22-16(10-15)14-11-23-
    27(5)12-14/h6-12H,1-5H3,(
    H2,24,25,26,28,29);
    WYLCQKJYTVNVCY-UHFFFAOYSA-N    		 Cc1c(ccc(n1)NC(=O)NC(=O)C(C)(C)C)Oc2ccnc
    (c2)c3cnn(c3)C; Cn1cc(cn1)c2cc(Oc3ccc(NC
    (=O)NC(=O)C(C)(C)C)nc3C)ccn2; Cn1cc(cn1)
    c1nccc(Oc2ccc(NC(=O)NC(=O)C(C)(C)C)nc2C)
    c1    		 2,2-dimethyl-N-[(6-methyl-5-{[2-(1-methyl-1H-pyrazol-4-yl)pyridin-4-yl]oxy}pyridin-2-yl)carbamoyl]propanamide
    28226
    I9X
    ZINC000087530020    		 10 C5 H10 O10 P2 InChI=1S/C5H10O10P2/c6-3-
    2(1-12-16(7,8)9)13-5-4(3)
    14-17(10,11)15-5/h2-6H,1H
    2,(H,10,11)(H2,7,8,9)/t2-
    ,3-,4-,5-/m1/s1;
    OXGUIUWFXGIWNM-TXICZTDVSA-N    		 C(C1C(C2C(O1)OP(=O)(O2)O)O)OP(=O)(O)O; O
    [C@@H]1[C@@H](CO[P](O)(O)=O)O[C@@H]2O[P]
    (O)(=O)O[C@H]12; O[CH]1[CH](CO[P](O)(O)=
    O)O[CH]2O[P](O)(=O)O[CH]12; C([C@@H]1[C@
    H]([C@@H]2[C@H](O1)OP(=O)(O2)O)O)OP(=O)(
    O)O    		 alpha-D-ribose-1,2-cyclic-phosphate-5-phosphate;
    [(3aR,5R,6R,6aR)-2,6-bis(oxidanyl)-2-oxidanylidene-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3,2]dioxaphosphol-5-yl]methyl dihydrogen phosphate;
    5-phospho-alpha-D-ribose cyclic-1,2-phosphate
    28227
    I9Z    		 4 C22 H21 N3 O InChI=1S/C22H21N3O/c1-16-
    19(24-22(26-16)18-11-7-4-
    8-12-18)13-14-21-23-20(15
    -25(21)2)17-9-5-3-6-10-17
    /h3-12,15H,13-14H2,1-2H3;
    BWZAPJVTJXZJHR-UHFFFAOYSA-N    		 Cc1c(nc(o1)c2ccccc2)CCc3nc(cn3C)c4ccccc4
    ; Cn1cc(nc1CCc2nc(oc2C)c3ccccc3)c4ccccc4
    ; Cn1cc(nc1CCc1nc(oc1C)c1ccccc1)c1ccccc1    		 5-methyl-4-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]-2-phenyl-1,3-oxazole
    28228
    IA    		 0 C25 H24 I N6 InChI=1S/C25H23IN6/c1-31-
    9-11-32(12-10-31)19-6-8-2
    1-23(15-19)30-25(28-21)17
    -5-7-20-22(14-17)29-24(27
    -20)16-3-2-4-18(26)13-16/
    h2-8,13-15H,9-12H2,1H3,(H
    ,27,29)(H,28,30)/p+1;
    ZEXOKHKEQNNOBG-UHFFFAOYSA-O    		 C[NH+]1CCN(CC1)c2ccc3c(c2)[nH]c(n3)c4ccc
    5c(c4)[nH]c(n5)c6cccc(c6)I; C[NH+]1CCN(C
    C1)c2ccc3nc([nH]c3c2)c4ccc5nc([nH]c5c4)c
    6cccc(I)c6; Ic1cccc(c1)c3nc2ccc(cc2n3)c6
    nc4c(cc(cc4)N5CC[NH+](CC5)C)n6    		 2'-(3-IODOPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE
    28229
    IA0    		 1 C27 H29 F N8 O InChI=1S/C27H29FN8O/c1-15
    -6-16(2)8-19(7-15)30-27-2
    9-12-18-13-35(14-25(18)31
    -27)20-4-5-36(17(3)9-20)2
    6(37)21-10-23-24(11-22(21
    )28)33-34-32-23/h6-8,10-1
    2,17,20H,4-5,9,13-14H2,1-
    3H3,(H,29,30,31)(H,32,33,
    34)/t17-,20+/m0/s1;
    HMUPZCBYZUCXOP-FXAWDEMLSA-N    		 C[CH]1C[CH](CCN1C(=O)c2cc3nn[nH]c3cc2F)N
    4Cc5cnc(Nc6cc(C)cc(C)c6)nc5C4; Cc1cc(cc(
    c1)Nc2ncc3c(n2)CN(C3)C4CCN(C(C4)C)C(=O)c
    5cc6c(cc5F)[nH]nn6)C; Cc1cc(cc(c1)Nc2ncc
    3c(n2)CN(C3)[C@@H]4CCN([C@H](C4)C)C(=O)c
    5cc6c(cc5F)[nH]nn6)C; C[C@H]1C[C@@H](CCN
    1C(=O)c2cc3nn[nH]c3cc2F)N4Cc5cnc(Nc6cc(C
    )cc(C)c6)nc5C4    		 [(2~{S},4~{R})-4-[2-[(3,5-dimethylphenyl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methyl-piperidin-1-yl]-(6-fluoranyl-1~{H}-benzotriazol-5-yl)methanone
    28230
    IA1
    CHEMBL3302616
    ZINC000003941149    		 1 C32 H36 Cl N3 O5 S InChI=1S/C32H36ClN3O5S/c1
    -18-12-19(2)30-21(13-18)1
    4-24(36(30)17-28(37)38)31
    (39)35-32-34-29(22-15-26(
    41-4)23(33)16-25(22)40-3)
    27(42-32)11-10-20-8-6-5-7
    -9-20/h12-16,20H,5-11,17H
    2,1-4H3,(H,37,38)(H,34,35
    ,39);
    NFDFTMICKVDYLQ-UHFFFAOYSA-N    		 Cc1cc(c2c(c1)cc(n2CC(=O)O)C(=O)Nc3nc(c(s
    3)CCC4CCCCC4)c5cc(c(cc5OC)Cl)OC)C; COc1c
    c(c(OC)cc1Cl)c2nc(NC(=O)c3cc4cc(C)cc(C)c
    4n3CC(O)=O)sc2CCC5CCCCC5    		 2-[2-[[4-(4-chloranyl-2,5-dimethoxy-phenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-5,7-dimethyl-indol-1-yl]ethanoic acid
    28231
    IA2
    CHEMBL1738815
    ZINC000013450441    		 1 C10 H4 Cl5 N O InChI=1S/C10H4Cl5NO/c11-3
    -1-4(9(17)5(12)2-3)8-6(13
    )7(14)10(15)16-8/h1-2,16-
    17H;
    FBRLLYYPGGXCKT-UHFFFAOYSA-N    		 Oc1c(Cl)cc(Cl)cc1c2[nH]c(Cl)c(Cl)c2Cl; C
    lc2c(c1cc(Cl)cc(Cl)c1O)nc(Cl)c2Cl; c1c(c
    c(c(c1c2c(c(c([nH]2)Cl)Cl)Cl)O)Cl)Cl    		 2,4-DICHLORO-6-(3,4,5-TRICHLORO-1H-PYRROL-2YL)PHENOL
    28232
    IA3    		 1 C24 H25 Cl F N O4 InChI=1S/C24H25ClFNO4/c1-
    31-23(30)21(28)14-22(29)2
    4(15-17-6-8-19(25)9-7-17)
    10-12-27(13-11-24)16-18-4
    -2-3-5-20(18)26/h2-9,14,2
    8H,10-13,15-16H2,1H3/b21-
    14-;
    OJDSGFRNRSWSOM-STZFKDTASA-N    		 COC(=O)/C(=C/C(=O)C1(CCN(CC1)Cc2ccccc2F)
    Cc3ccc(cc3)Cl)/O; COC(=O)C(=CC(=O)C1(CCN
    (CC1)Cc2ccccc2F)Cc3ccc(cc3)Cl)O; COC(=O)
    \C(O)=C\C(=O)C1(CCN(CC1)Cc2ccccc2F)Cc3cc
    c(Cl)cc3; COC(=O)C(O)=CC(=O)C1(CCN(CC1)C
    c2ccccc2F)Cc3ccc(Cl)cc3    		 methyl (Z)-4-(4-(4-chlorobenzyl)-1-(2-fluorobenzyl)piperidin-4-yl)-2-hydroxy-4-oxobut-2-enoate
    28233
    IA4
    CHEMBL5182671    		 1 C20 H30 N2 InChI=1S/C20H30N2/c1-22(1
    4-12-17-8-4-2-3-5-9-17)15
    -13-18-16-21-20-11-7-6-10
    -19(18)20/h6-7,10-11,16-1
    7,21H,2-5,8-9,12-15H2,1H3;
    RDTAUTSQXMIWOP-UHFFFAOYSA-N    		 CN(CCc1c[nH]c2c1cccc2)CCC3CCCCCC3; CN(CC
    C1CCCCCC1)CCc2c[nH]c3ccccc23    		 ~{N}-(2-cycloheptylethyl)-2-(1~{H}-indol-3-yl)-~{N}-methyl-ethanamine
    28234
    IA5    		 1 C24 H25 Br Cl N O4 InChI=1S/C24H25BrClNO4/c1
    -31-23(30)21(28)14-22(29)
    24(15-17-5-7-20(26)8-6-17
    )9-11-27(12-10-24)16-18-3
    -2-4-19(25)13-18/h2-8,13-
    14,28H,9-12,15-16H2,1H3/b
    21-14-;
    JHRSHKBIJLKHAY-STZFKDTASA-N    		 COC(=O)C(=CC(=O)C1(CCN(CC1)Cc2cccc(c2)Br
    )Cc3ccc(cc3)Cl)O; COC(=O)/C(O)=C/C(=O)C1
    (CCN(CC1)Cc2cccc(Br)c2)Cc3ccc(Cl)cc3; CO
    C(=O)/C(=C/C(=O)C1(CCN(CC1)Cc2cccc(c2)Br
    )Cc3ccc(cc3)Cl)/O; COC(=O)C(O)=CC(=O)C1(
    CCN(CC1)Cc2cccc(Br)c2)Cc3ccc(Cl)cc3    		 methyl (Z)-4-(1-(3-bromobenzyl)-4-(4-chlorobenzyl)piperidin-4-yl)-2-hydroxy-4-oxobut-2-enoate
    28235
    IA7
    CHEMBL3632777
    ZINC000263621116    		 1 C15 H15 N7 S InChI=1S/C15H15N7S/c1-15(
    2,3)14-20-10(13-19-4-5-23
    -13)8-9(17)7(6-16)11(18)2
    1-12(8)22-14/h4-5H,1-3H3,
    (H4,17,18,20,21,22);
    VDKRFQKJPXSMOG-UHFFFAOYSA-N    		 CC(C)(C)c1nc(c2c(c(c(nc2n1)N)C#N)N)c3ncc
    s3; CC(C)(C)c1nc2nc(N)c(C#N)c(N)c2c(n1)c
    3sccn3    		 5,7-bis(azanyl)-2-tert-butyl-4-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carbonitrile
    28236
    IA9
    CHEMBL2337032
    ZINC000095589389    		 1 C19 H20 Cl F N4 O3 InChI=1S/C19H20ClFN4O3/c1
    -12-15(21)5-4-14(18(12)20
    )19(26)22-16-11-13(25(27)
    28)3-6-17(16)24-9-7-23(2)
    8-10-24/h3-6,11H,7-10H2,1
    -2H3,(H,22,26);
    QHWMIGPLLWYRIR-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc(cc2NC(=O)c3ccc(F)c(C)c3
    Cl)[N](=O)=O; Fc1ccc(c(Cl)c1C)C(=O)Nc3c(
    N2CCN(C)CC2)ccc(N(=O)=O)c3; Cc1c(ccc(c1C
    l)C(=O)Nc2cc(ccc2N3CCN(CC3)C)N(=O)=O)F    		 2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide
    28237
    IAA
    DB07949
    ZINC000095920659    		 3 C18 H13 N3 O4 InChI=1S/C18H13N3O4/c22-1
    4(23)9-25-21-16-11-6-2-4-
    8-13(11)19-17(16)15-10-5-
    1-3-7-12(10)20-18(15)24/h
    1-6H,7-9H2,(H,22,23)/b17-
    15-,21-16+;
    BFQRPTKOSYMPOL-LALPNIDTSA-N    		 OC(=O)CO\N=C\1C2=CC=CCC2=NC\1=C3\C(=O)N=
    C4CC=CC=C34; C1C=CC=C2C1=NC(=C3C4=CC=CCC
    4=NC3=O)C2=NOCC(=O)O; C1C=CC=C\2C1=N/C(=
    C\3/C4=CC=CCC4=NC3=O)/C2=N/OCC(=O)O; OC(
    =O)CON=C1C2=CC=CCC2=NC1=C3C(=O)N=C4CC=CC
    =C34; O=C(O)CO\N=C3/C4=CC=CCC4=N/C3=C1/C
    2=CC=CCC2=NC1=O    		 ({[(3E)-2'-OXO-2',7'-DIHYDRO-2,3'-BIINDOL-3(7H)-YLIDENE]AMINO}OXY)ACETIC ACID;
    2-{O-[2'-(2-OXO-(2H3H)INDOLE-3-YLIDENE)-(2'H3'H)INDOLE-3'-YLIDENE]-AMINOOXY}-ACETATE
    28238
    IAB
    CHEMBL1233515
    DB03495    		 0 C25 H43 N O18 InChI=1S/C25H43NO18/c1-6-
    11(26-8-2-7(3-27)12(29)16
    (33)13(8)30)15(32)20(37)2
    5(41-6)44-22-9(4-28)43-24
    (21(38)18(22)35)40-5-10-1
    4(31)17(34)19(36)23(39)42
    -10/h2,6,8-39H,3-5H2,1H3/
    t6-,8+,9-,10-,11-,12-,13+
    ,14-,15+,16+,17+,18-,19-,
    20-,21-,22-,23-,24+,25-/m
    1/s1;
    FZLCJZILHGFQLM-PISLJJGOSA-N    		 CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(
    C(O3)O)O)O)O)CO)O)O)NC4C=C(C(C(C4O)O)O)C
    O; C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O
    [C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)OC
    [C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)O)O)
    O)O)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]
    4O)O)O)CO; C[C@H]1O[C@H](O[C@H]2[C@H](O)
    [C@@H](O)[C@@H](OC[C@H]3O[C@@H](O)[C@H](
    O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[
    C@@H](O)[C@@H]1N[C@H]4C=C(CO)[C@@H](O)[C
    @H](O)[C@H]4O; C[CH]1O[CH](O[CH]2[CH](O)
    [CH](O)[CH](OC[CH]3O[CH](O)[CH](O)[CH](O
    )[CH]3O)O[CH]2CO)[CH](O)[CH](O)[CH]1N[CH
    ]4C=C(CO)[CH](O)[CH](O)[CH]4O; O(CC1OC(O
    )C(O)C(O)C1O)C4OC(C(OC3OC(C)C(NC2C=C(CO)
    C(O)C(O)C2O)C(O)C3O)C(O)C4O)CO    		 ISO-ACARBOSE;
    4,6-DIDEOXY-4-{[4,5,6-TRIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}-ALPHA-D-LYXO-HEXOPYRANOSYL-(1->4)-ALPHA-D-T HREO-HEXOPYRANOSYL-(1->6)-ALPHA-L-THREO-HEXOPYRANOSE
    28239
    IAC
    CHEMBL82411
    DB07950
    ZINC000000083860    		 97 C10 H9 N O2 InChI=1S/C10H9NO2/c12-10(
    13)5-7-6-11-9-4-2-1-3-8(7
    )9/h1-4,6,11H,5H2,(H,12,1
    3);
    SEOVTRFCIGRIMH-UHFFFAOYSA-N    		 c1ccc2c(c1)c(c[nH]2)CC(=O)O; O=C(O)Cc2c1
    ccccc1nc2; OC(=O)Cc1c[nH]c2ccccc12    		 1H-INDOL-3-YLACETIC ACID;
    INDOLE ACETIC ACID
    28240
    IAD
    DB07951
    ZINC000000056756    		 1 C14 H14 N2 O5 InChI=1S/C14H14N2O5/c17-1
    2(16-11(14(20)21)6-13(18)
    19)5-8-7-15-10-4-2-1-3-9(
    8)10/h1-4,7,11,15H,5-6H2,
    (H,16,17)(H,18,19)(H,20,2
    1)/t11-/m0/s1;
    VAFNMNRKDDAKRM-NSHDSACASA-N    		 OC(=O)C[CH](NC(=O)Cc1c[nH]c2ccccc12)C(O)
    =O; O=C(O)CC(C(=O)O)NC(=O)Cc2c1ccccc1nc2
    ; c1ccc2c(c1)c(c[nH]2)CC(=O)NC(CC(=O)O)C
    (=O)O; c1ccc2c(c1)c(c[nH]2)CC(=O)N[C@@H]
    (CC(=O)O)C(=O)O; OC(=O)C[C@H](NC(=O)Cc1c
    [nH]c2ccccc12)C(O)=O    		 N-[1H-INDOL-3-YL-ACETYL]ASPARTIC ACID
    28241
    IAE
    ZINC000038478228    		 0 C11 H12 F3 N O2 InChI=1S/C11H12F3NO2/c12-
    11(13,14)8-4-1-7(2-5-8)3-
    6-9(15)10(16)17/h1-2,4-5,
    9H,3,6,15H2,(H,16,17)/t9-
    /m0/s1;
    VOINSBLLXKDEJC-VIFPVBQESA-N    		 N[C@@H](CCc1ccc(cc1)C(F)(F)F)C(O)=O; N[C
    H](CCc1ccc(cc1)C(F)(F)F)C(O)=O; c1cc(ccc
    1CCC(C(=O)O)N)C(F)(F)F; c1cc(ccc1CC[C@@H
    ](C(=O)O)N)C(F)(F)F    		 (2S)-2-azanyl-4-[4-(trifluoromethyl)phenyl]butanoic acid
    28242
    IAF
    ZINC000001235023    		 1 C11 H12 Br F N2 InChI=1S/C11H12BrFN2/c1-6
    -8(2-3-14)9-4-7(12)5-10(1
    3)11(9)15-6/h4-5,15H,2-3,
    14H2,1H3;
    ZXTLEYKPUYPREL-UHFFFAOYSA-N    		 Cc1c(c2cc(cc(c2[nH]1)F)Br)CCN; Cc1[nH]c2
    c(F)cc(Br)cc2c1CCN    		 2-(5-bromanyl-7-fluoranyl-2-methyl-1H-indol-3-yl)ethanamine
    28243
    IAG
    DB07952
    ZINC000000057380    		 2 C12 H12 N2 O3 InChI=1S/C12H12N2O3/c15-1
    1(14-7-12(16)17)5-8-6-13-
    10-4-2-1-3-9(8)10/h1-4,6,
    13H,5,7H2,(H,14,15)(H,16,
    17);
    YDXXLJMIHMIOIF-UHFFFAOYSA-N    		 O=C(O)CNC(=O)Cc2c1ccccc1nc2; OC(=O)CNC(=
    O)Cc1c[nH]c2ccccc12; c1ccc2c(c1)c(c[nH]2
    )CC(=O)NCC(=O)O    		 N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID
    28244
    IAH    		 1 C23 H25 N O4 InChI=1S/C23H25NO4/c1-13-
    6-7-14-4-2-3-5-17(14)19(1
    3)22(27)20-21(26)18(12-24
    -23(20)28)15-8-10-16(25)1
    1-9-15/h6-14,17,19,25H,2-
    5H2,1H3,(H2,24,26,28)/t13
    -,14+,17-,19-/m1/s1;
    GLNYCQCUCACIJN-QOIYZWAUSA-N    		 C[C@@H]1C=C[C@@H]2CCCC[C@H]2[C@@H]1C(=O)
    C3=C(O)C(=CNC3=O)c4ccc(O)cc4; C[CH]1C=C[
    CH]2CCCC[CH]2[CH]1C(=O)C3=C(O)C(=CNC3=O)
    c4ccc(O)cc4; CC1C=CC2CCCCC2C1C(=O)C3=C(C
    (=CNC3=O)c4ccc(cc4)O)O; C[C@@H]1C=C[C@@H
    ]2CCCC[C@H]2[C@@H]1C(=O)C3=C(C(=CNC3=O)c
    4ccc(cc4)O)O    		 3-[[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]carbonyl]-5-(4-hydroxyphenyl)-4-oxidanyl-1H-pyridin-2-one
    28245
    IAI    		 4 C22 H18 N8 O3 InChI=1S/C22H18N8O3/c1-29
    -19(16(10-25-29)20(31)23-
    9-15-12-33-13-24-15)21(32
    )27-18-7-8-30-11-17(26-22
    (30)28-18)14-5-3-2-4-6-14
    /h2-8,10-13H,9H2,1H3,(H,2
    3,31)(H,26,27,28,32);
    ATSLUDRNNDRNGC-UHFFFAOYSA-N    		 O=C(NCc1cocn1)c1cnn(C)c1C(=O)Nc1ccn2cc(n
    c2n1)c1ccccc1; Cn1ncc(C(=O)NCc2cocn2)c1C
    (=O)Nc3ccn4cc(nc4n3)c5ccccc5; Cn1c(c(cn1
    )C(=O)NCc2cocn2)C(=O)Nc3ccn4cc(nc4n3)c5c
    cccc5    		 1-methyl-N~4~-[(1,3-oxazol-4-yl)methyl]-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-1H-pyrazole-4,5-dicarboxamide
    28246
    IAJ
    CHEMBL5433172    		 1 C9 H7 N3 O S InChI=1S/C9H7N3OS/c1-13-6
    -3-2-4-7-8(6)12-5-10-11-9
    (12)14-7/h2-5H,1H3;
    GAZBYHNTJJLBRO-UHFFFAOYSA-N    		 COc1cccc2c1n3cnnc3s2; COc1cccc2sc3nncn3c
    12    		 8-methoxy-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
    28247
    IAL    		 4 C21 H20 N6 O2 InChI=1S/C21H20N6O2/c1-26
    (2)21(29)15-12-22-27(3)18
    (15)20(28)23-14-9-10-16-1
    7(11-14)25-19(24-16)13-7-
    5-4-6-8-13/h4-12H,1-3H3,(
    H,23,28)(H,24,25);
    FPXYSABPAGHOSR-UHFFFAOYSA-N    		 O=C(c1cnn(C)c1C(=O)Nc1ccc2[NH]c(nc2c1)c1
    ccccc1)N(C)C; Cn1c(c(cn1)C(=O)N(C)C)C(=O
    )Nc2ccc3c(c2)nc([nH]3)c4ccccc4; CN(C)C(=
    O)c1cnn(C)c1C(=O)Nc2ccc3[nH]c(nc3c2)c4cc
    ccc4    		 N~4~,N~4~,1-trimethyl-N~5~-(2-phenyl-1H-benzimidazol-5-yl)-1H-pyrazole-4,5-dicarboxamide
    28248
    IAM
    DB04292
    ZINC000012504274    		 0 C13 H20 N2 O2 InChI=1S/C13H20N2O2/c1-9(
    2)15-8-11-5-3-10(4-6-11)7
    -12(14)13(16)17/h3-6,9,12
    ,15H,7-8,14H2,1-2H3,(H,16
    ,17)/t12-/m0/s1;
    RXWNCPQKMXQDHN-LBPRGKRZSA-N    		 CC(C)NCc1ccc(cc1)CC(C(=O)O)N; CC(C)NCc1c
    cc(C[CH](N)C(O)=O)cc1; O=C(O)C(N)Cc1ccc(
    cc1)CNC(C)C; CC(C)NCc1ccc(cc1)C[C@@H](C(
    =O)O)N; CC(C)NCc1ccc(C[C@H](N)C(O)=O)cc1    		 4-[(ISOPROPYLAMINO)METHYL]PHENYLALANINE
    28249
    IAN
    ZINC000066156781    		 1 C9 H13 O4 P InChI=1S/C9H13O4P/c1-12-9
    (14(10,11)13-2)8-6-4-3-5-
    7-8/h3-7,9H,1-2H3,(H,10,1
    1)/t9-/m1/s1;
    YPAATCUNRIAADK-SECBINFHSA-N    		 O=P(O)(OC)C(OC)c1ccccc1; COC(c1ccccc1)P(
    =O)(O)OC; CO[C@@H](c1ccccc1)[P](O)(=O)OC
    ; CO[C@@H](c1ccccc1)[P@@](=O)(O)OC; CO[C
    H](c1ccccc1)[P](O)(=O)OC    		 methyl hydrogen (R)-[(R)-methoxy(phenyl)methyl]phosphonate
    28250
    IAO
    CHEMBL5404785    		 1 C10 H10 N4 O2 S InChI=1S/C10H10N4O2S/c1-1
    5-5-3-4-6(16-2)8-7(5)14-9
    (11)12-13-10(14)17-8/h3-4
    H,1-2H3,(H2,11,12);
    FSNNMBVVDWKKCB-UHFFFAOYSA-N    		 COc1ccc(OC)c2n3c(N)nnc3sc12; COc1ccc(c2c
    1n3c(nnc3s2)N)OC    		 5,8-dimethoxy-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-amine
    28251
    IAP
    DB02122    		 3 C8 H9 B I N O3 InChI=1S/C8H9BINO3/c10-5-
    8(12)11-7-3-1-2-6(4-7)9(1
    3)14/h1-4,13-14H,5H2,(H,1
    1,12);
    LMHXPDZPXBIIEX-UHFFFAOYSA-N    		 B(c1cccc(c1)NC(=O)CI)(O)O; ICC(=O)Nc1cc(
    B(O)O)ccc1; OB(O)c1cccc(NC(=O)CI)c1    		 4-IODO-ACETAMIDO PHENYLBORONIC ACID
    28252
    IAQ
    ZINC000095921161    		 1 C24 H25 F N6 O InChI=1S/C24H25FN6O/c1-16
    -8-5-6-9-18(16)27-24-22-1
    4-26-15-31(22)21-13-20(17
    (25)12-19(21)28-24)30(4)2
    3(32)10-7-11-29(2)3/h5-10
    ,12-15H,11H2,1-4H3,(H,27,
    28)/b10-7-;
    YMSXHRWUGLAAKL-YFHOEESVSA-N    		 Cc1ccccc1Nc2c3cncn3c4cc(c(cc4n2)F)N(C)C(
    =O)C=CCN(C)C; Cc1ccccc1Nc2c3cncn3c4cc(c(
    cc4n2)F)N(C)C(=O)/C=C\CN(C)C; CN(C)C\C=C
    /C(=O)N(C)c1cc2n3cncc3c(Nc4ccccc4C)nc2cc
    1F; O=C(\C=C/CN(C)C)N(c2c(F)cc1nc(c3cncn
    3c1c2)Nc4ccccc4C)C; CN(C)CC=CC(=O)N(C)c1
    cc2n3cncc3c(Nc4ccccc4C)nc2cc1F    		 (2Z)-4-(dimethylamino)-N-{7-fluoro-4-[(2-methylphenyl)amino]imidazo[1,5-a]quinoxalin-8-yl}-N-methylbut-2-enamide
    28253
    IAR    		 2 C6 H12 N4 O2 InChI=1S/C6H12N4O2/c7-4(5
    (11)12)2-1-3-10-6(8)9/h7H
    ,1-3H2,(H,11,12)(H4,8,9,1
    0)/b7-4+;
    YWGYOCPWFDUKSA-QPJJXVBHSA-N    		 C(CC(=N)C(=O)O)CNC(=N)N; [H]/N=C(\CCCN/C
    (=N/[H])/N)/C(=O)O; O=C(O)C(=[N@H])CCCNC
    (=[N@H])N; NC(=N)NCCCC(=N)C(O)=O    		 (2E)-5-[(diaminomethylidene)amino]-2-iminopentanoic acid
    28254
    IAS
    CHEMBL274323
    DB00128
    ZINC000000895032    		 7 C4 H7 N O4 InChI=1S/C4H7NO4/c5-2(4(8
    )9)1-3(6)7/h2H,1,5H2,(H,6
    ,7)(H,8,9)/t2-/m0/s1;
    CKLJMWTZIZZHCS-REOHCLBHSA-N    		 C(C(C(=O)O)N)C(=O)O; C([C@@H](C(=O)O)N)C
    (=O)O; N[CH](CC(O)=O)C(O)=O; N[C@@H](CC(
    O)=O)C(O)=O; O=C(O)CC(N)C(=O)O    		 BETA-L-ASPARTIC ACID;
    L-aspartic acid
    28255
    IAT    		 2 C26 H21 N3 O6 S InChI=1S/C26H21N3O6S/c30-
    19-7-1-16(2-8-19)24-22-13
    -23(26(34-22)25(24)17-3-9
    -20(31)10-4-17)36(32,33)3
    5-21-11-5-18(6-12-21)29-1
    5-27-14-28-29/h1-12,14-15
    ,22-23,26,30-31H,13H2/t22
    -,23+,26+/m0/s1;
    HPSZQTYGEXTGDY-PPJWLVRDSA-N    		 c1cc(ccc1C2=C(C3C(CC2O3)S(=O)(=O)Oc4ccc(
    cc4)n5cncn5)c6ccc(cc6)O)O; c1cc(ccc1C2=C
    ([C@H]3[C@@H](C[C@@H]2O3)S(=O)(=O)Oc4ccc
    (cc4)n5cncn5)c6ccc(cc6)O)O; Oc1ccc(cc1)C
    2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)Oc4c
    cc(cc4)n5cncn5)c6ccc(O)cc6; Oc1ccc(cc1)C
    2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)Oc4ccc(c
    c4)n5cncn5)c6ccc(O)cc6    		 [4-(1,2,4-triazol-1-yl)phenyl] (1~{S},2~{R},4~{S})-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
    28256
    IAU    		 1 C16 H11 F3 N4 O4 InChI=1S/C16H11F3N4O4/c17
    -16(18,19)27-12-3-1-2-10(
    4-12)9-26-13-6-20-15(21-7
    -13)23-8-11(5-22-23)14(24
    )25/h1-8H,9H2,(H,24,25);
    LCLDWDBSMQPBKO-UHFFFAOYSA-N    		 OC(=O)c1cnn(c1)c2ncc(OCc3cccc(OC(F)(F)F)
    c3)cn2; c1cc(cc(c1)OC(F)(F)F)COc2cnc(nc2
    )n3cc(cn3)C(=O)O    		 1-[5-[[3-(trifluoromethyloxy)phenyl]methoxy]pyrimidin-2-yl]pyrazole-4-carboxylic acid
    28257
    IAV
    DB07953
    ZINC000000056772    		 1 C15 H18 N2 O3 InChI=1S/C15H18N2O3/c1-9(
    2)14(15(19)20)17-13(18)7-
    10-8-16-12-6-4-3-5-11(10)
    12/h3-6,8-9,14,16H,7H2,1-
    2H3,(H,17,18)(H,19,20)/t1
    4-/m0/s1;
    AZEGJHGXTSUPPG-AWEZNQCLSA-N    		 CC(C)C(C(=O)O)NC(=O)Cc1c[nH]c2c1cccc2; C
    C(C)[CH](NC(=O)Cc1c[nH]c2ccccc12)C(O)=O;
    CC(C)[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(O)
    =O; O=C(O)C(NC(=O)Cc2c1ccccc1nc2)C(C)C;
    CC(C)[C@@H](C(=O)O)NC(=O)Cc1c[nH]c2c1ccc
    c2    		 N-[1H-INDOL-3-YL-ACETYL]VALINE ACID
    28258
    IAW
    CHEMBL5398837    		 1 C9 H7 N3 O S InChI=1S/C9H7N3OS/c1-13-6
    -2-3-7-8(4-6)14-9-11-10-5
    -12(7)9/h2-5H,1H3;
    VBZWNZIFSFRMTM-UHFFFAOYSA-N    		 COc1ccc2n3cnnc3sc2c1; COc1ccc2c(c1)sc3n2
    cnn3    		 6-methoxy-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
    28259
    IAY    		 4 C21 H22 N4 O InChI=1S/C21H22N4O/c1-24-
    16-19(17-6-3-2-4-7-17)23-
    20(24)11-10-18-8-5-9-21(2
    2-18)25-12-14-26-15-13-25
    /h2-11,16H,12-15H2,1H3/b1
    1-10+;
    PFCAQBAINVKJJS-ZHACJKMWSA-N    		 Cn1cc(nc1C=Cc2cccc(n2)N3CCOCC3)c4ccccc4;
    Cn1cc(nc1\C=C\c2cccc(n2)N3CCOCC3)c4cccc
    c4; Cn1cc(nc1/C=C/c2cccc(n2)N3CCOCC3)c4c
    cccc4; Cn1cc(nc1/C=C/c1nc(ccc1)N1CCOCC1)
    c1ccccc1    		 4-{6-[(E)-2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethen-1-yl]pyridin-2-yl}morpholine
    28260
    IAZ
    CHEMBL5173573    		 1 C18 H15 N3 O2 InChI=1S/C18H15N3O2/c1-2-
    5-13(6-3-1)23-14-8-9-16-1
    7(11-14)21-18(20-16)19-12
    -15-7-4-10-22-15/h1-11H,1
    2H2,(H2,19,20,21);
    KHBMCLOQYWKNDZ-UHFFFAOYSA-N    		 C(Nc1[nH]c2cc(Oc3ccccc3)ccc2n1)c4occc4;
    c1ccc(cc1)Oc2ccc3c(c2)[nH]c(n3)NCc4ccco4    		 ~{N}-(furan-2-ylmethyl)-6-phenoxy-1~{H}-benzimidazol-2-amine
    28261
    IB    		 0 C26 H26 I N6 O InChI=1S/C26H25IN6O/c1-32
    -9-11-33(12-10-32)18-5-7-
    21-23(15-18)31-26(29-21)1
    7-3-6-20-22(14-17)30-25(2
    8-20)16-4-8-24(34-2)19(27
    )13-16/h3-8,13-15H,9-12H2
    ,1-2H3,(H,28,30)(H,29,31)
    /p+1;
    SPTCBHDLCJPQQB-UHFFFAOYSA-O    		 COc1ccc(cc1I)c2[nH]c3cc(ccc3n2)c4[nH]c5c
    c(ccc5n4)N6CC[NH+](C)CC6; Ic1c(OC)ccc(c1
    )c3nc2ccc(cc2n3)c6nc4c(cc(cc4)N5CC[NH+](
    CC5)C)n6; C[NH+]1CCN(CC1)c2ccc3c(c2)[nH]
    c(n3)c4ccc5c(c4)[nH]c(n5)c6ccc(c(c6)I)OC    		 2'-(3-IODO-4-METHOXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE
    28262
    IB0    		 3 C12 H12 N4 O InChI=1S/C12H12N4O/c1-9-3
    -2-4-10-5-7-15(11(9)10)12
    (17)16-8-6-13-14-16/h2-4,
    6,8H,5,7H2,1H3;
    SKGYNFOODZJUGQ-UHFFFAOYSA-N    		 Cc1cccc2CCN(C(=O)n3ccnn3)c12; Cc1cccc2c1
    N(CC2)C(=O)n3ccnn3    		 (7-methyl-2,3-dihydroindol-1-yl)-(1,2,3-triazol-1-yl)methanone
    28263
    IB1
    CHEMBL3944697
    ZINC000230504194    		 1 C19 H12 F2 N4 O2 InChI=1S/C19H12F2N4O2/c1-
    27-13-8-14(20)17(15(21)9-
    13)18(26)16-6-7-23-19(25-
    16)24-12-4-2-11(10-22)3-5
    -12/h2-9H,1H3,(H,23,24,25
    );
    FZZMKUKEMAVUGK-UHFFFAOYSA-N    		 COc1cc(c(c(c1)F)C(=O)c2ccnc(n2)Nc3ccc(cc
    3)C#N)F; c1cnc(nc1C(=O)c2c(F)cc(cc2F)OC)
    Nc3ccc(cc3)C#N; COc1cc(F)c(c(F)c1)C(=O)c
    2ccnc(Nc3ccc(cc3)C#N)n2    		 4-{[4-(2,6-difluoro-4-methoxybenzene-1-carbonyl)pyrimidin-2-yl]amino}benzonitrile
    28264
    IB2
    DB04389    		 2 C21 H29 N10 O14 P3 S InChI=1S/C21H29N10O14P3S/
    c22-16-10-18(26-3-24-16)3
    0(5-28-10)20-14(34)12(32)
    8(43-20)1-41-46(36,37)7-4
    7(38,39)45-48(40,49)42-2-
    9-13(33)15(35)21(44-9)31-
    6-29-11-17(23)25-4-27-19(
    11)31/h3-6,8-9,12-15,20-2
    1,32-35H,1-2,7H2,(H,36,37
    )(H,38,39)(H,40,49)(H2,22
    ,24,26)(H2,23,25,27)/t8-,
    9-,12-,13-,14-,15-,20-,21
    -,48-/m1/s1;
    UJCWOSLCGXVJOD-LCHUORCTSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CO[P@](=O)(C[P@](=O)(O)O[P@@](=O)
    (OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5
    ncnc6N)O)O)S)O)O)O)N; c1nc(c2c(n1)n(cn2)
    C3C(C(C(O3)COP(=O)(CP(=O)(O)OP(=O)(OCC4C
    (C(C(O4)n5cnc6c5ncnc6N)O)O)S)O)O)O)N; Nc
    1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O
    )C[P@@](O)(=O)O[P@@](S)(=O)OC[C@H]4O[C@H
    ]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@
    H](O)[C@H]3O; Nc1ncnc2n(cnc12)[CH]3O[CH]
    (CO[P](O)(=O)C[P](O)(=O)O[P](S)(=O)OC[CH
    ]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[
    CH](O)[CH]3O    		 P1-P2-METHYLENE-P3-THIO-DIADENOSINE TRIPHOSPHATE;
    ADO-P-CH2-P-PS-ADO
    28265
    IB3
    ZINC000095552898    		 2 C12 H18 N O5 P InChI=1S/C12H18NO5P/c1-9-
    3-5-10(6-4-9)11(19(16,17)
    18)7-8-12(14)13(2)15/h3-6
    ,11,15H,7-8H2,1-2H3,(H2,1
    6,17,18)/t11-/m0/s1;
    YBVPWURHYFIQDS-NSHDSACASA-N    		 CN(O)C(=O)CC[C@@H](c1ccc(C)cc1)[P](O)(O)
    =O; Cc1ccc(cc1)C(CCC(=O)N(C)O)P(=O)(O)O;
    Cc1ccc(cc1)[C@H](CCC(=O)N(C)O)P(=O)(O)O
    ; CN(O)C(=O)CC[CH](c1ccc(C)cc1)[P](O)(O)
    =O; O=P(O)(O)C(c1ccc(cc1)C)CCC(=O)N(O)C    		 [(1S)-4-[hydroxy(methyl)amino]-1-(4-methylphenyl)-4-oxobutyl]phosphonic acid
    28266
    IB4    		 1 C22 H26 N8 O3 InChI=1S/C22H26N8O3/c1-29
    (2)22(32)20-18(12-25-30(2
    0)8-9-33-3)28-21(31)19-17
    (26-15-10-23-13-24-11-15)
    7-6-16(27-19)14-4-5-14/h6
    -7,10-14,26H,4-5,8-9H2,1-
    3H3,(H,28,31);
    QMSQGAWLNUHRFS-UHFFFAOYSA-N    		 COCCn1ncc(NC(=O)c2nc(ccc2Nc2cncnc2)C2CC2
    )c1C(=O)N(C)C; CN(C)C(=O)c1c(cnn1CCOC)NC
    (=O)c2c(ccc(n2)C3CC3)Nc4cncnc4; COCCn1nc
    c(NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4)c1C(=O)
    N(C)C    		 6-cyclopropyl-N-[5-(dimethylcarbamoyl)-1-(2-methoxyethyl)-1H-pyrazol-4-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
    28267
    IB5
    CHEMBL5276146    		 1 C18 H24 N4 O3 S InChI=1S/C18H24N4O3S/c1-1
    8(2,3)15-12-16(21-20-15)1
    9-17(23)13-6-8-14(9-7-13)
    26(24,25)22-10-4-5-11-22/
    h6-9,12H,4-5,10-11H2,1-3H
    3,(H2,19,20,21,23);
    RWSQKAWHFBAQTA-UHFFFAOYSA-N    		 CC(C)(C)c1cc(n[nH]1)NC(=O)c2ccc(cc2)S(=O
    )(=O)N3CCCC3; CC(C)(C)c1[nH]nc(NC(=O)c2c
    cc(cc2)[S](=O)(=O)N3CCCC3)c1    		 ~{N}-(5-~{tert}-butyl-1~{H}-pyrazol-3-yl)-4-pyrrolidin-1-ylsulfonyl-benzamide
    28268
    IB7
    ZINC000148773001    		 4 C22 H26 N8 O4 InChI=1S/C22H26N8O4/c1-29
    (9-15(32)11-31)22(34)20-1
    8(10-30(2)28-20)27-21(33)
    19-17(25-14-7-23-12-24-8-
    14)6-5-16(26-19)13-3-4-13
    /h5-8,10,12-13,15,25,31-3
    2H,3-4,9,11H2,1-2H3,(H,27
    ,33)/t15-/m0/s1;
    UNXFFYRNYTZJIL-HNNXBMFYSA-N    		 Cn1cc(c(n1)C(=O)N(C)CC(CO)O)NC(=O)c2c(cc
    c(n2)C3CC3)Nc4cncnc4; Cn1cc(c(n1)C(=O)N(
    C)C[C@@H](CO)O)NC(=O)c2c(ccc(n2)C3CC3)Nc
    4cncnc4; CN(C[CH](O)CO)C(=O)c1nn(C)cc1NC
    (=O)c2nc(ccc2Nc3cncnc3)C4CC4; CN(C[C@H](
    O)CO)C(=O)c1nn(C)cc1NC(=O)c2nc(ccc2Nc3cn
    cnc3)C4CC4; O=C(c1nn(C)cc1NC(=O)c1nc(ccc
    1Nc1cncnc1)C1CC1)N(C)CC(O)CO    		 6-cyclopropyl-N-(3-{[(2S)-2,3-dihydroxypropyl](methyl)carbamoyl}-1-methyl-1H-pyrazol-4-yl)-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
    28269
    IB8
    CHEMBL1233524
    ZINC000058661211    		 1 C29 H37 N3 O3 InChI=1S/C29H37N3O3/c1-30
    (2)15-16-31(3)22-18-32-25
    -17-21(29(33)34)13-14-23(
    25)27(20-9-5-4-6-10-20)28
    (32)24-11-7-8-12-26(24)35
    -19-22/h7-8,11-14,17,20,2
    2H,4-6,9-10,15-16,18-19H2
    ,1-3H3,(H,33,34)/t22-/m1/
    s1;
    YQUCBFIQSJVCOR-JOCHJYFZSA-N    		 CN(C)CCN(C)[CH]1COc2ccccc2c3n(C1)c4cc(cc
    c4c3C5CCCCC5)C(O)=O; CN(C)CC[N@@](C)[C@@
    H]1Cn2c3cc(ccc3c(c2-c4ccccc4OC1)C5CCCCC5
    )C(=O)O; CN(C)CCN(C)[C@H]1COc2ccccc2c3n(
    C1)c4cc(ccc4c3C5CCCCC5)C(O)=O; [O-]C(=O)
    c5ccc1c(n3c(c1C2CCCCC2)c4ccccc4OCC(N(CCN
    (C)C)C)C3)c5; CN(C)CCN(C)C1Cn2c3cc(ccc3c
    (c2-c4ccccc4OC1)C5CCCCC5)C(=O)O    		 (7R)-14-cyclohexyl-7-{[2-(dimethylamino)ethyl](methyl)amino}-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylic acid
    28270
    IB9
    ZINC000000170333    		 0 C9 H11 N O3 InChI=1S/C9H11NO3/c10-8(5
    -9(12)13)6-1-3-7(11)4-2-6
    /h1-4,8,11H,5,10H2,(H,12,
    13)/t8-/m0/s1;
    JYPHNHPXFNEZBR-QMMMGPOBSA-N    		 c1cc(ccc1[C@H](CC(=O)O)N)O; N[C@@H](CC(O
    )=O)c1ccc(O)cc1; c1cc(ccc1C(CC(=O)O)N)O;
    N[CH](CC(O)=O)c1ccc(O)cc1    		 Beta-tyrosine;
    (3S)-3-azanyl-3-(4-hydroxyphenyl)propanoic acid;
    Betatyrosine
    28271
    IBA
    ZINC000003639975    		 1 C18 H27 N3 O4 InChI=1S/C18H27N3O4/c1-3-
    13(4-2)20-14-9-12(17(24)2
    5)5-6-15(14)21-16(23)7-8-
    18(21,10-19)11-22/h5-6,9,
    13,20,22H,3-4,7-8,10-11,1
    9H2,1-2H3,(H,24,25)/t18-/
    m1/s1;
    ZEZFFRWWHKSMEB-GOSISDBHSA-N    		 CCC(CC)Nc1cc(ccc1N2C(=O)CCC2(CN)CO)C(=O)
    O; O=C(O)c1cc(c(cc1)N2C(=O)CCC2(CN)CO)NC
    (CC)CC; CCC(CC)Nc1cc(ccc1N2C(=O)CC[C@@]2
    (CN)CO)C(=O)O; CCC(CC)Nc1cc(ccc1N2C(=O)C
    C[C]2(CN)CO)C(O)=O; CCC(CC)Nc1cc(ccc1N2C
    (=O)CC[C@@]2(CN)CO)C(O)=O    		 4-[(2R)-2-(AMINOMETHYL)-2-(HYDROXYMETHYL)-5-OXOPYRROLIDIN-1-YL]-3-[(1-ETHYLPROPYL)AMINO]BENZOIC ACID;
    1-(4-CARBOXY-2-(3-PENTYLAMINO)PHENYL)-5-AMINOMETHYL-5-HYDROXYMETHYL-PYRROLIDIN-2-ONE
    28272
    IBB
    ZINC000019321408    		 0 C23 H20 N6 O InChI=1S/C23H20N6O/c30-16
    -5-1-13(2-6-16)22-26-17-8
    -4-15(12-20(17)28-22)23-2
    7-18-7-3-14(11-19(18)29-2
    3)21-24-9-10-25-21/h1-8,1
    1-12,21,24-25,30H,9-10H2,
    (H,26,28)(H,27,29);
    SOARWAXWPUGSQA-UHFFFAOYSA-N    		 Oc1ccc(cc1)c2[nH]c3cc(ccc3n2)c4[nH]c5cc(
    ccc5n4)C6NCCN6; Oc1ccc(cc1)c3nc2ccc(cc2n
    3)c4nc5c(n4)cc(cc5)C6NCCN6; c1cc(ccc1c2[
    nH]c3cc(ccc3n2)c4[nH]c5cc(ccc5n4)C6NCCN6
    )O    		 5-(2-IMIDAZOLINYL)-2-[2-(4-HYDROXYPHENYL)-5-BENZIMIDAZOLYL]BENZIMIDAZOLE
    28273
    IBC
    CHEMBL28472
    DB04152
    ZINC000013494065    		 3 C11 H14 N2 O4 InChI=1S/C11H14N2O4/c12-7
    (11(15)16)5-6-3-1-2-4-8-9
    (6)10(14)13-17-8/h3,7H,1-
    2,4-5,12H2,(H,13,14)(H,15
    ,16)/t7-/m0/s1;
    HJEPOXZLPHUVFE-ZETCQYMHSA-N    		 N[C@@H](CC1=CCCCc2onc(O)c12)C(O)=O; C1CC
    =C(c2c(onc2O)C1)CC(C(=O)O)N; C1CC=C(c2c(
    onc2O)C1)C[C@@H](C(=O)O)N; N[CH](CC1=CCC
    Cc2onc(O)c12)C(O)=O; O=C(O)C(N)CC2=CCCCc
    1onc(O)c12    		 3-(3-HYDROXY-7,8-DIHYDRO-6H-CYCLOHEPTA[D]ISOXAZOL-4-YL)-L-ALANINE;
    2-AMINO-3-(3-HYDROXY-7,8-DIHYDRO-6H-CYCLOHEPTA[D]-4-ISOXAZOLYL)PROPIONIC ACID
    28274
    IBD
    CHEMBL549749
    ZINC000037246111    		 5 C21 H25 Cl2 N5 O2 S InChI=1S/C21H25Cl2N5O2S/c
    1-4-25-19(29)17-10-13-18(
    26-21(24)27-20(13)31-17)1
    2-9-16(15(23)11-14(12)22)
    30-8-7-28(5-2)6-3/h9-11H,
    4-8H2,1-3H3,(H,25,29)(H2,
    24,26,27);
    KQRDVNUCOWRFLN-UHFFFAOYSA-N    		 Clc3c(OCCN(CC)CC)cc(c1nc(nc2sc(cc12)C(=O
    )NCC)N)c(Cl)c3; CCNC(=O)c1cc2c(nc(nc2s1)
    N)c3cc(c(cc3Cl)Cl)OCCN(CC)CC; CCNC(=O)c1
    sc2nc(N)nc(c3cc(OCCN(CC)CC)c(Cl)cc3Cl)c2
    c1    		 2-amino-4-{2,4-dichloro-5-[2-(diethylamino)ethoxy]phenyl}-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
    28275
    IBF
    ZINC000001845644    		 2 C6 F5 I InChI=1S/C6F5I/c7-1-2(8)4
    (10)6(12)5(11)3(1)9;
    OPYHNLNYCRZOGY-UHFFFAOYSA-N    		 Fc1c(F)c(F)c(F)c(I)c1F; c1(c(c(c(c(c1F)F
    )I)F)F)F; Fc1c(F)c(F)c(I)c(F)c1F    		 1,2,3,4,5-pentafluoro-6-iodobenzene
    28276
    IBG
    DB03597
    ZINC000014880825    		 17 C17 H22 I N3 O6 S InChI=1S/C17H22IN3O6S/c18
    -11-4-2-1-3-10(11)8-28-9-
    13(16(25)20-7-15(23)24)21
    -14(22)6-5-12(19)17(26)27
    /h1-4,12-13H,5-9,19H2,(H,
    20,25)(H,21,22)(H,23,24)(
    H,26,27)/t12-,13-/m0/s1;
    QFYJAEOZTBVJQM-STQMWFEESA-N    		 c1ccc(c(c1)CSC[C@@H](C(=O)NCC(=O)O)NC(=O
    )CC[C@@H](C(=O)O)N)I; N[CH](CCC(=O)N[CH]
    (CSCc1ccccc1I)C(=O)NCC(O)=O)C(O)=O; N[C@
    @H](CCC(=O)N[C@@H](CSCc1ccccc1I)C(=O)NCC
    (O)=O)C(O)=O; Ic1ccccc1CSCC(C(=O)NCC(=O)
    O)NC(=O)CCC(C(=O)O)N; c1ccc(c(c1)CSCC(C(
    =O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)I    		 GAMMA-GLUTAMYL[S-(2-IODOBENZYL)CYSTEINYL]GLYCINE
    28277
    IBH
    ZINC000095921164    		 4 C16 H14 F2 N4 O2 S2 InChI=1S/C16H14F2N4O2S2/c
    1-8-7-25-13(19-8)16(2,24)
    14-21-22-15(26-14)20-12(2
    3)6-9-10(17)4-3-5-11(9)18
    /h3-5,7,24H,6H2,1-2H3,(H,
    20,22,23)/t16-/m0/s1;
    LBTQISHPRWJOLN-INIZCTEOSA-N    		 Cc1csc(n1)C(C)(C2=NNC(=NC(=O)Cc3c(cccc3F
    )F)S2)O; O=C(\N=C1/SC(=NN1)C(O)(c2nc(cs2
    )C)C)Cc3c(F)cccc3F; Cc1csc(n1)[C@@](C)(C
    2=NN/C(=N/C(=O)Cc3c(cccc3F)F)/S2)O; Cc1c
    sc(n1)[C](C)(O)C2=NNC(S2)=NC(=O)Cc3c(F)c
    ccc3F; Cc1csc(n1)[C@](C)(O)C2=NNC(S2)=NC
    (=O)Cc3c(F)cccc3F    		 (NZ)-2-[2,6-bis(fluoranyl)phenyl]-N-[5-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)-1-oxidanyl-ethyl]-3H-1,3,4-thiadiazol-2-ylidene]ethanamide
    28278
    IBI
    CHEMBL1233528
    DB12062    		 7 C34 H50 N8 O3 InChI=1S/C34H50N8O3/c1-6-
    28-33(44)39(4)29-20-35-34
    (38-31(29)42(28)22(2)3)37
    -27-14-9-24(19-30(27)45-5
    )32(43)36-25-10-12-26(13-
    11-25)41-17-15-40(16-18-4
    1)21-23-7-8-23/h9,14,19-2
    0,22-23,25-26,28H,6-8,10-
    13,15-18,21H2,1-5H3,(H,36
    ,43)(H,35,37,38)/t25-,26-
    ,28-/m1/s1;
    SXNJFOWDRLKDSF-STROYTFGSA-N    		 CC[CH]1N(C(C)C)c2nc(Nc3ccc(cc3OC)C(=O)N[
    CH]4CC[CH](CC4)N5CCN(CC5)CC6CC6)ncc2N(C)
    C1=O; CCC1C(=O)N(c2cnc(nc2N1C(C)C)Nc3ccc
    (cc3OC)C(=O)NC4CCC(CC4)N5CCN(CC5)CC6CC6)
    C; CC[C@@H]1C(=O)N(c2cnc(nc2N1C(C)C)Nc3c
    cc(cc3OC)C(=O)NC4CCC(CC4)N5CCN(CC5)CC6CC
    6)C; CC[C@H]1N(C(C)C)c2nc(Nc3ccc(cc3OC)C
    (=O)N[C@H]4CC[C@@H](CC4)N5CCN(CC5)CC6CC6
    )ncc2N(C)C1=O; O=C6N(c1c(nc(nc1)Nc2ccc(c
    c2OC)C(=O)NC5CCC(N3CCN(CC3)CC4CC4)CC5)N(
    C(C)C)C6CC)C    		 N-{trans-4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl}-4-{[(7R)-7-ethyl-5-methyl-8-(1-methylethyl)-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxybenzamide;
    Volasertib
    28279
    IBJ
    CHEMBL3642183
    ZINC000096167383    		 4 C23 H22 N8 O2 InChI=1S/C23H22N8O2/c32-1
    0-9-31-21(11-20(30-31)18-
    3-1-2-8-26-18)29-23(33)22
    -19(27-16-12-24-14-25-13-
    16)7-6-17(28-22)15-4-5-15
    /h1-3,6-8,11-15,27,32H,4-
    5,9-10H2,(H,29,33);
    PNQGMRYTSZRWLB-UHFFFAOYSA-N    		 OCCn1nc(cc1NC(=O)c1nc(ccc1Nc1cncnc1)C1CC
    1)c1ccccn1; c1ccnc(c1)c2cc(n(n2)CCO)NC(=
    O)c3c(ccc(n3)C4CC4)Nc5cncnc5; OCCn1nc(cc
    1NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4)c5ccccn5    		 6-cyclopropyl-N-[1-(2-hydroxyethyl)-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
    28280
    IBK
    ZINC000006876532    		 2 C14 H18 N2 O3 S InChI=1S/C14H18N2O3S/c1-1
    0(2)7-15-14(17)9-18-8-11-
    6-12(19-16-11)13-4-3-5-20
    -13/h3-6,10H,7-9H2,1-2H3,
    (H,15,17);
    UJFGIBAYRIRNOV-UHFFFAOYSA-N    		 CC(C)CNC(=O)COCc1cc(on1)c2sccc2; CC(C)CN
    C(=O)COCc1cc(on1)c2cccs2; O=C(NCC(C)C)CO
    Cc2noc(c1sccc1)c2    		 N-isobutyl-2-{[5-(thiophen-2-yl)-1,2-oxazol-3-yl]methoxy}acetamide
    28281
    IBL
    CHEMBL4167059    		 18 C16 H18 N2 O5 InChI=1S/C16H18N2O5/c1-20
    -13-6-5-10(7-12(13)19)17-
    18-11-8-14(21-2)16(23-4)1
    5(9-11)22-3/h5-9,19H,1-4H
    3;
    AIRZFEKQGRSBNX-UHFFFAOYSA-N    		 COc1ccc(cc1O)N=Nc2cc(OC)c(OC)c(OC)c2; CO
    c1ccc(cc1O)N=Nc2cc(c(c(c2)OC)OC)OC; COc1
    ccc(cc1O)/N=N\c2cc(c(c(c2)OC)OC)OC    		 Azo-Combretastatin A4 (cis);
    2-methoxy-5-[(Z)-(3,4,5-trimethoxyphenyl)diazenyl]phenol
    28282
    IBM
    CHEMBL275084
    DB07954
    ZINC000003861807    		 17 C10 H14 N4 O2 InChI=1S/C10H14N4O2/c1-6(
    2)4-14-8-7(11-5-12-8)9(15
    )13(3)10(14)16/h5-6H,4H2,
    1-3H3,(H,11,12);
    APIXJSLKIYYUKG-UHFFFAOYSA-N    		 CC(C)CN1c2c(nc[nH]2)C(=O)N(C1=O)C; CC(C)
    CN1C(=O)N(C)C(=O)c2nc[nH]c12; O=C2c1ncnc
    1N(C(=O)N2C)CC(C)C    		 3-ISOBUTYL-1-METHYLXANTHINE
    28283
    IBN
    ZINC000004658586    		 1 C4 H11 N InChI=1S/C4H11N/c1-4(2)3-
    5/h4H,3,5H2,1-2H3;
    KDSNLYIMUZNERS-UHFFFAOYSA-N    		 NCC(C)C; CC(C)CN 2-METHYLPROPAN-1-AMINE;
    ISOBUTYRONITRILE
    28284
    IBO
    CHEMBL352219
    DB17705
    ZINC000001484944    		 2 C4 H9 N O InChI=1S/C4H9NO/c1-3(2)4(
    5)6/h3H,1-2H3,(H2,5,6);
    WFKAJVHLWXSISD-UHFFFAOYSA-N    		 O=C(N)C(C)C; CC(C)C(=O)N; CC(C)C(N)=O 2-METHYLPROPANAMIDE
    28285
    IBP
    CHEMBL175
    DB09213
    ZINC000000002647    		 24 C13 H18 O2 InChI=1S/C13H18O2/c1-9(2)
    8-11-4-6-12(7-5-11)10(3)1
    3(14)15/h4-7,9-10H,8H2,1-
    3H3,(H,14,15)/t10-/m0/s1;
    HEFNNWSXXWATRW-JTQLQIEISA-N    		 O=C(O)C(c1ccc(cc1)CC(C)C)C; CC(C)Cc1ccc(
    cc1)[C@H](C)C(=O)O; CC(C)Cc1ccc(cc1)[C@H
    ](C)C(O)=O; CC(C)Cc1ccc(cc1)C(C)C(=O)O;
    CC(C)Cc1ccc(cc1)[CH](C)C(O)=O    		 IBUPROFEN;
    2-(4-ISOBUTYLPHENYL)PROPIONIC ACID
    28286
    IBQ
    ZINC000263621108    		 4 C32 H31 I N2 O2 InChI=1S/C32H31IN2O2/c1-3
    5(2)19-18-32(36,28-15-9-1
    3-22-10-7-8-14-26(22)28)3
    0(23-11-5-4-6-12-23)27-21
    -24-20-25(33)16-17-29(24)
    34-31(27)37-3/h4-17,20-21
    ,30,36H,18-19H2,1-3H3/t30
    -,32-/m1/s1;
    UXPXAEJHNFTCFD-XLJNKUFUSA-N    		 CN(C)CCC(c1cccc2c1cccc2)(C(c3ccccc3)c4cc
    5cc(ccc5nc4OC)I)O; COc1nc2ccc(I)cc2cc1[C
    @@H](c3ccccc3)[C@@](O)(CCN(C)C)c4cccc5cc
    ccc45; CN(C)CC[C@@](c1cccc2c1cccc2)([C@H
    ](c3ccccc3)c4cc5cc(ccc5nc4OC)I)O; Ic1ccc
    2nc(OC)c(cc2c1)C(c3ccccc3)C(O)(c5c4ccccc
    4ccc5)CCN(C)C; COc1nc2ccc(I)cc2cc1[CH](c
    3ccccc3)[C](O)(CCN(C)C)c4cccc5ccccc45    		 IODO-BEDAQUILINE
    28287
    IBR
    DB07955
    ZINC000006815590    		 1 C11 H12 Br N O3 InChI=1S/C11H12BrNO3/c12-
    3-4-16-11(15)6-8-1-2-10(1
    3)5-9(8)7-14/h1-2,5,7H,3-
    4,6,13H2;
    SMKXVWWBCFWRMP-UHFFFAOYSA-N    		 Nc1ccc(CC(=O)OCCBr)c(C=O)c1; BrCCOC(=O)C
    c1c(cc(N)cc1)C=O; c1cc(c(cc1N)C=O)CC(=O)
    OCCBr    		 (2-BROMOETHYL)(2-'FORMYL-4'-AMINOPHENYL) ACETATE
    28288
    IBS    		 1 C9 H19 O17 P3 InChI=1S/C9H19O17P3/c10-1
    -3(11)2-23-29(21,22)26-7-
    4(12)5(13)8(24-27(15,16)1
    7)9(6(7)14)25-28(18,19)20
    /h4-10,12-14H,1-2H2,(H,21
    ,22)(H2,15,16,17)(H2,18,1
    9,20)/t4-,5+,6+,7?,8-,9-/
    m1/s1;
    JBQPYAMQMBKZDT-WKBARDANSA-N    		 C(C(=O)COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O
    )O)OP(=O)(O)O)O)O)O; C(C(=O)CO[P@](=O)(O
    )OC1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)O
    P(=O)(O)O)OP(=O)(O)O)O)O)O; OCC(=O)CO[P]
    (O)(=O)O[CH]1[CH](O)[CH](O)[CH](O[P](O)(
    O)=O)[CH](O[P](O)(O)=O)[CH]1O; O=P(OC1C(
    O)C(O)C(OP(=O)(O)OCC(=O)CO)C(O)C1OP(=O)(
    O)O)(O)O; OCC(=O)CO[P@@](O)(=O)O[C@H]1[C
    @H](O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](
    O[P](O)(O)=O)[C@H]1O    		 L-ALPHA-GLYCEROPHOSPHO-D-MYO-INOSITOL-4,5-BIS-PHOSPHATE
    28289
    IBU    		 0 C5 H10 O3 InChI=1S/C5H10O3/c1-4(2)3
    -8-5(6)7/h4H,3H2,1-2H3,(H
    ,6,7);
    QRAFJHXNLQTXQW-UHFFFAOYSA-N    		 CC(C)COC(O)=O; CC(C)COC(=O)O; O=C(O)OCC(
    C)C    		 2-methylpropyl hydrogen carbonate
    28290
    IBV
    CHEMBL2180801
    ZINC000095579677    		 1 C20 H22 N8 O2 InChI=1S/C20H22N8O2/c1-27
    (2)20(30)18-16(10-28(3)26
    -18)25-19(29)17-15(23-13-
    8-21-11-22-9-13)7-6-14(24
    -17)12-4-5-12/h6-12,23H,4
    -5H2,1-3H3,(H,25,29);
    NJOKFSSRVZAHBG-UHFFFAOYSA-N    		 Cn1cc(c(n1)C(=O)N(C)C)NC(=O)c2c(ccc(n2)C
    3CC3)Nc4cncnc4; CN(C)C(=O)c1nn(C)cc1NC(=
    O)c2nc(ccc2Nc3cncnc3)C4CC4; O=C(c1nn(C)c
    c1NC(=O)c1nc(ccc1Nc1cncnc1)C1CC1)N(C)C    		 6-cyclopropyl-N-[3-(dimethylcarbamoyl)-1-methyl-1H-pyrazol-4-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
    28291
    IBW    		 2 C41 H62 N10 O5 InChI=1S/C41H62N10O5/c42-
    18-6-4-16-32-39(55)50-35(
    23-28-12-8-14-30(20-28)25
    -43)37(53)46-19-7-5-17-33
    (51-41(44)45)40(56)49-34(
    22-27-10-2-1-3-11-27)38(5
    4)47-26-31-15-9-13-29(21-
    31)24-36(52)48-32/h8-9,12
    -15,20-21,27,32-35H,1-7,1
    0-11,16-19,22-26,42-43H2,
    (H,46,53)(H,47,54)(H,48,5
    2)(H,49,56)(H,50,55)(H4,4
    4,45,51)/t32-,33+,34+,35-
    /m0/s1;
    DPTLNWDOXCDXJB-FLLNZLDLSA-N    		 [H]/N=C(/N)\N[C@@H]1CCCCNC(=O)[C@@H](NC(
    =O)[C@@H](NC(=O)Cc2cccc(c2)CNC(=O)[C@H](
    NC1=O)CC3CCCCC3)CCCCN)Cc4cccc(c4)CN; NCC
    CC[CH]1NC(=O)Cc2cccc(CNC(=O)[CH](CC3CCCC
    C3)NC(=O)[CH](CCCCNC(=O)[CH](Cc4cccc(CN)
    c4)NC1=O)NC(N)=N)c2; c1cc2cc(c1)CNC(=O)C
    (NC(=O)C(CCCCNC(=O)C(NC(=O)C(NC(=O)C2)CC
    CCN)Cc3cccc(c3)CN)NC(=N)N)CC4CCCCC4; NCC
    CC[C@@H]1NC(=O)Cc2cccc(CNC(=O)[C@@H](CC3
    CCCCC3)NC(=O)[C@@H](CCCCNC(=O)[C@H](Cc4c
    ccc(CN)c4)NC1=O)NC(N)=N)c2    		 1-[(5R,8R,15S,18S)-15-[[3-(aminomethyl)phenyl]methyl]-18-(4-azanylbutyl)-5-(cyclohexylmethyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
    28292
    IBY
    CHEMBL6038517    		 4 C21 H19 N3 InChI=1S/C21H19N3/c1-24-1
    5-20(16-7-3-2-4-8-16)23-2
    1(24)14-13-18-12-11-17-9-
    5-6-10-19(17)22-18/h2-12,
    15H,13-14H2,1H3;
    IQXLHLPDOHCJMU-UHFFFAOYSA-N    		 Cn1cc(nc1CCc2ccc3ccccc3n2)c4ccccc4; Cn1c
    c(nc1CCc1ccc2ccccc2n1)c1ccccc1    		 2-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]quinoline
    28293
    IBZ
    DB03630
    ZINC000012503791    		 2 C7 H7 I S InChI=1S/C7H7IS/c8-7-4-2-
    1-3-6(7)5-9/h1-4,9H,5H2;
    KVYARXTXGITUCU-UHFFFAOYSA-N    		 c1ccc(c(c1)CS)I; SCc1ccccc1I; Ic1ccccc1C
    S    		 2-IODOBENZYLTHIO GROUP
    28294
    IC
    CHEMBL1233534
    ZINC000058638426    		 0 C9 H14 N3 O8 P InChI=1S/C9H14N3O8P/c10-9
    -11-5(13)1-2-12(9)8-7(15)
    6(14)4(20-8)3-19-21(16,17
    )18/h1-2,4,6-8,14-15H,3H2
    ,(H2,10,11,13)(H2,16,17,1
    8)/t4-,6-,7-,8-/m1/s1;
    ONSQLDCEJIIUJS-XVFCMESISA-N    		 NC1=NC(=O)C=CN1[CH]2O[CH](CO[P](O)(O)=O)
    [CH](O)[CH]2O; C1=CN(C(=NC1=O)N)C2C(C(C(
    O2)COP(=O)(O)O)O)O; NC1=NC(=O)C=CN1[C@@H
    ]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O;
    O=C1N=C(N(C=C1)C2OC(C(O)C2O)COP(=O)(O)O
    )N; C1=CN(C(=NC1=O)N)[C@H]2[C@@H]([C@@H]
    ([C@H](O2)COP(=O)(O)O)O)O    		 ISOCYTIDINE-5'-MONOPHOSPHATE
    28295
    IC0
    ZINC000002388370    		 0 C7 H13 N O2 InChI=1S/C7H13NO2/c1-2-3-
    4-5-6(8)7(9)10/h2,6H,1,3-
    5,8H2,(H,9,10)/t6-/m0/s1;
    OOOVDVSHGOKTNT-LURJTMIESA-N    		 C=CCCCC(C(=O)O)N; N[C@@H](CCCC=C)C(O)=O;
    C=CCCC[C@@H](C(=O)O)N; N[CH](CCCC=C)C(O
    )=O    		 Fmoc-(S)-2-(4-pentenyl)-glycine;
    (2S)-2-azanylhept-6-enoic acid
    28296
    IC1
    CHEMBL489156
    DB03083
    ZINC000000136945    		 4 C18 H17 N O4 InChI=1S/C18H17NO4/c1-21-
    11-8-16(22-2)14(17(9-11)2
    3-3)10-13-12-6-4-5-7-15(1
    2)19-18(13)20/h4-10H,1-3H
    3,(H,19,20)/b13-10+;
    JBJYTZXCZDNOJW-JLHYYAGUSA-N    		 COc1cc(c(c(c1)OC)C=C2c3ccccc3NC2=O)OC; O
    =C2C(\c1ccccc1N2)=C\c3c(OC)cc(OC)cc3OC;
    COc1cc(c(c(c1)OC)\C=C\2/c3ccccc3NC2=O)OC
    ; COc1cc(OC)c(/C=C2/C(=O)Nc3ccccc23)c(OC
    )c1; COc1cc(OC)c(C=C2C(=O)Nc3ccccc23)c(O
    C)c1    		 3-[(2,4,6-TRIMETHOXY-PHENYL)-METHYLENE]-INDOLIN-2-ONE;
    IC261
    28297
    IC2    		 1 C20 H17 F3 N4 O2 S InChI=1S/C20H17F3N4O2S/c1
    -19(2)17(28)27(13-5-7-14(
    8-6-13)30-20(21,22)23)18(
    29)26(19)11-12-10-25-16-1
    5(12)4-3-9-24-16/h3-10H,1
    1H2,1-2H3,(H,24,25);
    RLTCQGGOKJNJBI-UHFFFAOYSA-N    		 CC1(C(=O)N(C(=O)N1Cc2c[nH]c3c2cccn3)c4cc
    c(cc4)SC(F)(F)F)C; CC1(C)N(Cc2c[nH]c3ncc
    cc23)C(=O)N(C1=O)c4ccc(SC(F)(F)F)cc4    		 5,5-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
    28298
    IC3    		 1 C11 H7 F3 N5 O2 InChI=1S/C11H7F3N5O2/c12-
    11(13,14)7-1-2-8(9(3-7)19
    (20)21)18-10(16)6(4-15)5-
    17-18/h1-3,5H,16H2,(H,20,
    21)/q+1;
    XSUKDZBLRKXERL-UHFFFAOYSA-N    		 FC(F)(F)c2cc(c(n1ncc(C#N)c1N)cc2)[N+](=O
    )O; Nc1n(ncc1C#N)c2ccc(cc2[N+](O)=O)C(F)
    (F)F; c1cc(c(cc1C(F)(F)F)[N+](=O)O)n2c(c
    (cn2)C#N)N    		 [2-(5-amino-4-cyano-1H-pyrazol-1-yl)-5-(trifluoromethyl)phenyl](hydroxy)oxoammonium
    28299
    IC4    		 2 C11 H13 Cu N3 O2 S InChI=1S/C11H15N3O2S.Cu/c
    1-14(2)11(17)13-12-7-8-5-
    4-6-9(16-3)10(8)15;/h4-7,
    15H,1-3H3,(H,13,17);/q;+2
    /p-2/b12-7+;;
    MSEJSUKQGLGJSC-RRAJOLSVSA-L    		 CN(C)C1=N[N+]2=Cc3cccc(c3O[Cu-]2S1)OC; C
    Oc1cccc2C=[N+]3N=C(S[Cu-]3Oc12)N(C)C    		 13-methoxy-~{N},~{N}-dimethyl-2-oxa-4-thia-6,7$l^{4}-diaza-3$l^{3}-cupratricyclo[7.4.0.0^{3,7}]trideca-1(9),5,7,10,12-pentaen-5-amine
    28300
    IC5
    ZINC000015521877    		 1 C11 H18 N5 O11 P2 InChI=1S/C11H17N5O11P2/c1
    -15-3-16(8-5(15)9(19)14-1
    1(12)13-8)10-7(18)6(17)4(
    26-10)2-25-29(23,24)27-28
    (20,21)22/h3-4,6-7,10,17-
    18H,2H2,1H3,(H5-,12,13,14
    ,19,20,21,22,23,24)/p+1/t
    4-,6-,7-,10-/m1/s1;
    SBASPRRECYVBRF-KQYNXXCUSA-O    		 Cn1c[n+]([CH]2O[CH](CO[P](O)(=O)O[P](O)(
    O)=O)[CH](O)[CH]2O)c3N=C(N)NC(=O)c13; Cn
    1c[n+](c2c1C(=O)NC(=N2)N)C3C(C(C(O3)COP(
    =O)(O)OP(=O)(O)O)O)O; Cn1c[n+]([C@@H]2O[
    C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[
    C@H]2O)c3N=C(N)NC(=O)c13; Cn1c[n+](c2c1C
    (=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O
    3)COP(=O)(O)OP(=O)(O)O)O)O    		 [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate
    28301
    IC6    		 42 C18 H23 N3 O3 InChI=1S/C18H23N3O3/c22-1
    7(9-5-2-6-11-21-12-10-19-
    14-21)20-16(18(23)24)13-1
    5-7-3-1-4-8-15/h1,3-4,7-8
    ,10,12,14,16H,2,5-6,9,11,
    13H2,(H,20,22)(H,23,24)/t
    16-/m0/s1;
    OYGVDLQSBSMVFU-INIZCTEOSA-N    		 OC(=O)[CH](Cc1ccccc1)NC(=O)CCCCCn2ccnc2;
    OC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCn2ccnc
    2; c1ccc(cc1)CC(C(=O)O)NC(=O)CCCCCn2ccnc
    2; c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)CCCCCn
    2ccnc2    		 (2S)-2-(6-imidazol-1-ylhexanoylamino)-3-phenyl-propanoic acid
    28302
    IC7    		 1 C27 H20 F3 N3 O5 S InChI=1S/C27H20F3N3O5S/c2
    8-27(29,30)18-5-11-21(12-
    6-18)38-39(35,36)23-13-22
    -24(16-3-9-20(34)10-4-16)
    25(26(23)37-22)17-1-7-19(
    8-2-17)33-15-31-14-32-33/
    h1-12,14-15,22-23,26,34H,
    13H2/t22-,23+,26+/m0/s1;
    BAFLJQNFEGUISN-PPJWLVRDSA-N    		 c1cc(ccc1C2=C(C3CC(C2O3)S(=O)(=O)Oc4ccc(
    cc4)C(F)(F)F)c5ccc(cc5)O)n6cncn6; c1cc(c
    cc1C2=C([C@@H]3C[C@H]([C@H]2O3)S(=O)(=O)
    Oc4ccc(cc4)C(F)(F)F)c5ccc(cc5)O)n6cncn6;
    Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O
    )(=O)Oc4ccc(cc4)C(F)(F)F)c5ccc(cc5)n6cnc
    n6; Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]
    3[S](=O)(=O)Oc4ccc(cc4)C(F)(F)F)c5ccc(cc
    5)n6cncn6    		 [4-(trifluoromethyl)phenyl] (1~{S},2~{R},4~{S})-5-(4-hydroxyphenyl)-6-[4-(1,2,4-triazol-1-yl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-sulfonate
    28303
    IC8
    CHEMBL1213082
    ZINC000003841590    		 1 C22 H19 N7 O InChI=1S/C22H19N7O/c1-13-
    6-3-4-9-16(13)29-17(27-15
    -8-5-7-14(2)18(15)22(29)3
    0)10-28-12-26-19-20(23)24
    -11-25-21(19)28/h3-9,11-1
    2H,10H2,1-2H3,(H2,23,24,2
    5);
    GNWHRHGTIBRNSM-UHFFFAOYSA-N    		 Cc1ccccc1N2C(=Nc3cccc(C)c3C2=O)Cn4cnc5c(
    N)ncnc45; Cc1ccccc1N2C(=Nc3cccc(c3C2=O)C
    )Cn4cnc5c4ncnc5N; O=C2N(c1ccccc1C)C(=Nc3
    cccc(c23)C)Cn4c5ncnc(c5nc4)N    		 2-[(6-AMINO-9H-PURIN-9-YL)METHYL]-5-METHYL-3-(2-METHYLPHENYL)QUINAZOLIN-4(3H)-ONE
    28304
    IC9
    ZINC000095921290    		 1 C10 H15 N O2 S InChI=1S/C10H15NO2S/c1-9-
    3-5-10(6-4-9)7-14(12,13)8
    -11-2/h3-6,11H,7-8H2,1-2H
    3;
    XASGHCUSPMUTIK-UHFFFAOYSA-N    		 CNC[S](=O)(=O)Cc1ccc(C)cc1; Cc1ccc(cc1)C
    S(=O)(=O)CNC; O=S(=O)(Cc1ccc(cc1)C)CNC    		 N-methyl-1-[(4-methylbenzyl)sulfonyl]methanamine
    28305
    ICA    		 3 C6 H7 Ca O7 InChI=1S/C6H7O7.Ca.H/c7-3
    (8)1-2(5(10)11)4(9)6(12)1
    3;;/h2,4H,1H2,(H,7,8)(H,1
    0,11)(H,12,13);;/q-1;+1;/
    t2-,4+;;/m0../s1;
    AHEGTOWQUJMCIO-YCWPWOODSA-N    		 OC(=O)C[CH]([CH](O[Ca])C(O)=O)C(O)=O; OC
    (=O)C[C@@H]([C@@H](O[Ca])C(O)=O)C(O)=O;
    C(C(C(C(=O)O)O[Ca])C(=O)O)C(=O)O; C([C@@
    H]([C@H](C(=O)O)O[Ca])C(=O)O)C(=O)O    		 ISOCITRATE CALCIUM COMPLEX
    28306
    ICB
    CHEMBL278390
    ZINC000000145536    		 14 C9 H7 N O2 InChI=1S/C9H7NO2/c11-9(12
    )8-5-6-3-1-2-4-7(6)10-8/h
    1-5,10H,(H,11,12);
    HCUARRIEZVDMPT-UHFFFAOYSA-N    		 O=C(O)c2cc1ccccc1n2; c1ccc2c(c1)cc([nH]2
    )C(=O)O; OC(=O)c1[nH]c2ccccc2c1    		 1H-indole-2-carboxylic acid
    28307
    ICC
    CHEMBL276218
    ZINC000005133576    		 6 C6 H11 N O InChI=1S/C6H11NO/c8-6-4-2
    -1-3-5-7-6/h1-5H2,(H,7,8);
    JBKVHLHDHHXQEQ-UHFFFAOYSA-N    		 C1CCC(=O)NCC1; O=C1CCCCCN1; O=C1NCCCCC1 azepan-2-one
    28308
    ICD
    CHEMBL53292
    DB08942
    ZINC000049538599    		 4 C14 H13 N3 O5 S InChI=1S/C14H13N3O5S/c1-8
    -7-11(16-22-8)15-14(19)12
    -13(18)9-5-3-4-6-10(9)23(
    20,21)17(12)2/h3-7,18H,1-
    2H3,(H,15,16,19);
    YYUAYBYLJSNDCX-UHFFFAOYSA-N    		 Cc1cc(no1)NC(=O)C2=C(c3ccccc3S(=O)(=O)[N
    @]2C)O; Cc1cc(no1)NC(=O)C2=C(c3ccccc3S(=
    O)(=O)N2C)O; CN1C(=C(O)c2ccccc2[S]1(=O)=
    O)C(=O)Nc3cc(C)on3; O=C(C2=C(O)c1c(cccc1
    )S(=O)(=O)N2C)Nc3noc(c3)C    		 4-hydroxy-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide;
    Isoxicam
    28309
    ICE    		 7 C Fe7 Mo S8 InChI=1S/C.7Fe.Mo.8S;
    BJBPMDQXUSSDMI-UHFFFAOYSA-N    		 S1|2[Fe]|3S4|[Fe]15S[Fe]67S8|[Fe]9S%10|[
    Mo]8S6|[Fe]%10%11S[Fe@]4%12S|3[Fe]|2[C]5
    79%11%12; C12345[Fe]6[S]7[Fe]18S[Fe]29[S
    ]1[Fe]3[S]2[Fe]4([S]9[Mo]12)S[Fe]51[S]6[
    Fe]7[S]81; S1|2[Fe]|3S4|[Fe]15S[Fe]67S8|
    [Fe]9S%10|[Mo]8S6|[Fe]%10%11S[Fe]4%12S|3
    [Fe]|2[C]579%11%12    		 iron-sulfur-molybdenum cluster with interstitial carbon
    28310
    ICF
    ZINC000003812960    		 2 C3 H2 Cl F5 O InChI=1S/C3H2ClF5O/c4-1(3
    (7,8)9)10-2(5)6/h1-2H/t1-
    /m1/s1;
    PIWKPBJCKXDKJR-PVQJCKRUSA-N    		 C(C(F)(F)F)(OC(F)F)Cl; FC(F)O[C@@H](Cl)C
    (F)(F)F; FC(F)O[CH](Cl)C(F)(F)F; [C@H](C
    (F)(F)F)(OC(F)F)Cl; (2S)-2-chloro-2-(dif
    luoromethoxy)-1,1,1-trifluoroethane    		 1-CHLORO-2,2,2-TRIFLUOROETHYL DIFLUOROMETHYL ETHER;
    ISOFLURANE
    28311
    ICG    		 2 C Fe7 Mo S8 Se InChI=1S/C.7Fe.Mo.8S.Se;
    FNMFDDWWTZZVEY-UHFFFAOYSA-N    		 S1[Fe]S[Fe]23S[Fe]4S[Fe]5[Se][Fe](S2)[C]
    3456[Fe]1S[Fe]67S[Mo]S7; C12345[Fe@]67S[
    Fe]18[S]9[Fe]21S[Fe]32[S]6[Fe]3[S]7[Fe]4
    ([S]23)[Se][Fe]52[S]8[Mo]9[S]12; S1[Fe]S
    [Fe@]23S[Fe]4S[Fe]5[Se][Fe](S2)[C]3456[F
    e]1S[Fe]67S[Mo]S7; C12345[Fe]67S[Fe]18[S
    ]9[Fe]21S[Fe]32[S]6[Fe]3[S]7[Fe]4([S]23)
    [Se][Fe]52[S]8[Mo]9[S]12    		 iron-sulfur-molybdenum cluster with interstitial carbon with selenium incorporated
    28312
    ICH    		 2 C Fe7 Mo S6 Se3 InChI=1S/C.7Fe.Mo.6S.3Se;
    WTYUMBSEMHMDAI-UHFFFAOYSA-N    		 C12345[Fe]67[S]8[Fe]19[S]1[Fe]8[S]6[Fe]2
    1[Se][Fe]31[S]2[Fe]4([Se]7)[S]3[Fe]5([S]
    1[Mo]32)[Se]9; S1[Fe]S[Fe@@]23S[Fe]4[Se]
    [Fe]5S[Fe@@]67S[Mo]S[Fe]([Se]2)[C]3456[F
    e]1[Se]7; S1[Fe]S[Fe]23S[Fe]4[Se][Fe]5S[
    Fe]67S[Mo]S[Fe]([Se]2)[C]3456[Fe]1[Se]7    		 iron-sulfur-molybdenum cluster with interstitial carbon with selenium incorporated
    28313
    ICI
    CHEMBL390356    		 0 C6 H8 O7 InChI=1/C6H8O7/c7-3(8)1-2
    (5(10)11)4(9)6(12)13/h2,4
    ,9H,1H2,(H,7,8)(H,10,11)(
    H,12,13)/t2-,4+/m0/s1/f/h
    7,10,12H;
    ODBLHEXUDAPZAU-AORVBZGWDC    		 O=C(O)C(CC(=O)O)C(O)C(=O)O; C(C(C(C(=O)O
    )O)C(=O)O)C(=O)O; O[CH]([CH](CC(O)=O)C(O
    )=O)C(O)=O; O[C@H]([C@H](CC(O)=O)C(O)=O)
    C(O)=O; C([C@@H]([C@H](C(=O)O)O)C(=O)O)C
    (=O)O    		 ISOCITRIC ACID
    28314
    ICJ
    CHEMBL454142
    ZINC000044359461    		 1 C31 H52 O3 InChI=1S/C31H52O3/c1-7-8-
    10-24(18-29(33)20(2)3)21(
    4)27-14-15-28-23(11-9-16-
    31(27,28)6)12-13-25-17-26
    (32)19-30(34)22(25)5/h12-
    13,20-21,24,26-30,32-34H,
    5,7-11,14-19H2,1-4,6H3/b2
    3-12+,25-13-/t21-,24+,26-
    ,27-,28+,29-,30+,31-/m1/s
    1;
    CJFXAKUNOBKWSJ-ZUNQKOJFSA-N    		 CCCC[C@@H](C[C@@H](O)C(C)C)[C@@H](C)[C@H
    ]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](
    O)C[C@H](O)C3=C; CCCC[C@@H](C[C@H](C(C)C
    )O)[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C
    2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C; OC3
    C(=C)\C(=C/C=C1\CCCC2(C)C(C(C)C(CCCC)CC(
    O)C(C)C)CCC12)CC(O)C3; CCCCC(CC(C(C)C)O)
    C(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C
    ; CCCC[CH](C[CH](O)C(C)C)[CH](C)[CH]1CC[
    CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3
    =C    		 (1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(1R,2S,4R)-2-butyl-4-hydroxy-1,5-dimethylhexyl]-7a-methyloctahydro-4H-inden-4-yli dene}ethylidene]-4-methylidenecyclohexane-1,3-diol;
    22S-butyl-1a,24R-dihydroxyvitamin D3
    28315
    ICK    		 4 C18 H12 Cl N5 O InChI=1S/C18H12ClN5O/c19-
    15-10-13(6-8-20-15)18(25)
    21-14-7-9-24-16(11-14)22-
    17(23-24)12-4-2-1-3-5-12/
    h1-11H,(H,21,25);
    HQTXKSXQXTUSOK-UHFFFAOYSA-N    		 Clc1cc(ccn1)C(=O)Nc2ccn3nc(nc3c2)c4ccccc
    4; Clc1nccc(c1)C(=O)Nc1ccn2nc(nc2c1)c1cc
    ccc1; c1ccc(cc1)c2nc3cc(ccn3n2)NC(=O)c4c
    cnc(c4)Cl    		 2-chloro-N-[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]pyridine-4-carboxamide
    28316
    ICL
    DB07956
    ZINC000006762808    		 1 C17 H23 Cl N2 O4 InChI=1S/C17H23ClN2O4/c1-
    10(2)14(20-16(23)24-17(3,
    4)5)15(22)19-13-8-6-7-12(
    18)11(13)9-21/h6-10,14H,1
    -5H3,(H,19,22)(H,20,23)/t
    14-/m0/s1;
    GBHYPZDGTWSQFR-AWEZNQCLSA-N    		 CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccc(
    Cl)c1C=O; CC(C)[C@@H](C(=O)Nc1cccc(c1C=O
    )Cl)NC(=O)OC(C)(C)C; CC(C)[CH](NC(=O)OC(
    C)(C)C)C(=O)Nc1cccc(Cl)c1C=O; O=Cc1c(ccc
    c1Cl)NC(=O)C(NC(=O)OC(C)(C)C)C(C)C; CC(C
    )C(C(=O)Nc1cccc(c1C=O)Cl)NC(=O)OC(C)(C)C    		 [1-(3-CHLORO-2-FORMYL-PHENYLCARBAMOYL)-2-METHYL-PROPYL]-CARBAMIC ACID TERT-BUTYL ESTER
    28317
    ICN
    ZINC000016051693    		 1 C6 H11 N O InChI=1S/C6H11NO/c1-5(2)6
    (3,8)4-7/h5,8H,1-3H3/t6-/
    m1/s1;
    QCKRFEBWZBKGTR-ZCFIWIBFSA-N    		 CC(C)[C@@](C)(C#N)O; N#CC(O)(C)C(C)C; CC
    (C)C(C)(C#N)O; CC(C)[C@](C)(O)C#N; CC(C)
    [C](C)(O)C#N    		 (S)-2-HYDROXY-2,3-DIMETHYLBUTANENITRILE
    28318
    ICO
    CHEMBL387527
    ZINC000000158741    		 8 C9 H7 N O2 InChI=1S/C9H7NO2/c11-9(12
    )7-5-10-8-4-2-1-3-6(7)8/h
    1-5,10H,(H,11,12);
    KMAKOBLIOCQGJP-UHFFFAOYSA-N    		 OC(=O)c1c[nH]c2ccccc12; O=C(O)c2c1ccccc1
    nc2; c1ccc2c(c1)c(c[nH]2)C(=O)O    		 1H-INDOLE-3-CARBOXYLIC ACID
    28319
    ICP    		 4 C6 H7 N3 InChI=1S/C6H7N3/c1-4-3-8-
    5(2)9-6(4)7/h3,7H,1H2,2H3;
    AXFPKNUSOMMYRV-UHFFFAOYSA-N    		 [N@H]=C/1N=C(N=CC\1=C)C; CC1=NC(=N)C(=C)
    C=N1    		 2-METHYL-5-METHYLENE-5H-PYRIMIDIN-4-YLIDENEAMINE;
    4-IMINO-5-METHIDYL-2-METHYLPYRIMIDINE
    28320
    ICQ
    CHEMBL2005186
    DB16703
    ZINC000063298464    		 1 C26 H24 N6 O2 InChI=1S/C26H24N6O2/c1-16
    (2)28-24(33)15-34-20-7-5-
    6-17(13-20)25-30-23-9-4-3
    -8-21(23)26(31-25)29-19-1
    0-11-22-18(12-19)14-27-32
    -22/h3-14,16H,15H2,1-2H3,
    (H,27,32)(H,28,33)(H,29,3
    0,31);
    GKHIVNAUVKXIIY-UHFFFAOYSA-N    		 CC(C)NC(=O)COc1cccc(c1)c2nc3ccccc3c(n2)N
    c4ccc5c(c4)cn[nH]5; CC(C)NC(=O)COc1cccc(
    c1)c2nc(Nc3ccc4[nH]ncc4c3)c5ccccc5n2    		 2-[3-[4-(1~{H}-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-~{N}-propan-2-yl-ethanamide
    28321
    ICR    		 1 C9 H14 N3 O9 P InChI=1S/C9H14N3O9P/c10-7
    -4(9(15)16)11-2-12(7)8-6(
    14)5(13)3(21-8)1-20-22(17
    ,18)19/h2-6,8,10,13-14H,1
    H2,(H,15,16)(H2,17,18,19)
    /b10-7-/t3-,4-,5-,6-,8-/m
    1/s1;
    WYRPDIVLQIXBHB-IUONDULESA-N    		 O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2
    C=N[CH](C(O)=O)C2=N; [H]/N=C\1/[C@@H](N=
    CN1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(
    O)O)O)O)C(=O)O; O[C@H]1[C@@H](O)[C@@H](O
    [C@@H]1CO[P](O)(O)=O)N2C=N[C@@H](C(O)=O)
    C2=N; [H]N=C1C(N=CN1C2C(C(C(O2)COP(=O)(O
    )O)O)O)C(=O)O; O=C(O)C1N=CN(C1=[N@H])C2O
    C(C(O)C2O)COP(=O)(O)O    		 (4R)-5-IMINO-1-(5-O-PHOSPHONO-BETA-D-RIBOFURANOSYL)-4,5-DIHYDRO-1H-IMIDAZOLE-4-CARBOXYLIC ACID
    28322
    ICS    		 162 C Fe7 Mo S9 InChI=1S/C.7Fe.Mo.9S;
    DDQFAOMIVKLFON-UHFFFAOYSA-N    		 S1|2[Fe]|3S4|[Fe]15S[Fe]67S|8[Mo]9|S%10[
    Fe]%11|8S[Fe]%12|2S|3[Fe]4%13S[Fe]%10(|S
    69)[C]57%11%12%13; C12345[Fe]67S[Fe]18[S
    ]9[Fe]21S[Fe]32[S]6[Fe]3[S]7[Fe]4([S]23)
    S[Fe]52[S]8[Mo]9[S]12    		 iron-sulfur-molybdenum cluster with interstitial carbon
    28323
    ICT
    CHEMBL390356
    ZINC000000895179    		 0 C6 H8 O7 InChI=1S/C6H8O7/c7-3(8)1-
    2(5(10)11)4(9)6(12)13/h2,
    4,9H,1H2,(H,7,8)(H,10,11)
    (H,12,13)/t2-,4+/m0/s1;
    ODBLHEXUDAPZAU-ZAFYKAAXSA-N    		 O=C(O)C(CC(=O)O)C(O)C(=O)O; C(C(C(C(=O)O
    )O)C(=O)O)C(=O)O; O[CH]([CH](CC(O)=O)C(O
    )=O)C(O)=O; O[C@H]([C@H](CC(O)=O)C(O)=O)
    C(O)=O; C([C@@H]([C@H](C(=O)O)O)C(=O)O)C
    (=O)O    		 ISOCITRIC ACID
    28324
    ICU
    DB07957
    ZINC000003580982    		 1 C12 H13 N O6 InChI=1S/C12H13NO6/c1-6(1
    4)19-10(12(17)18-2)8-4-3-
    7(13)5-9(8)11(15)16/h3-5,
    10H,13H2,1-2H3,(H,15,16)/
    t10-/m1/s1;
    DWYLZBJDRMVVPU-SNVBAGLBSA-N    		 COC(=O)[CH](OC(C)=O)c1ccc(N)cc1C(O)=O; O
    =C(OC)C(OC(=O)C)c1c(cc(N)cc1)C(=O)O; CC(
    =O)OC(c1ccc(cc1C(=O)O)N)C(=O)OC; COC(=O)
    [C@H](OC(C)=O)c1ccc(N)cc1C(O)=O; CC(=O)O
    [C@H](c1ccc(cc1C(=O)O)N)C(=O)OC    		 METHYL(2-ACETOXY-2-(2-CARBOXY-4-AMINO-PHENYL))ACETATE
    28325
    ICV    		 1 C20 H17 F3 N4 O4 S InChI=1S/C20H17F3N4O4S/c1
    -19(2)17(28)27(13-3-5-14(
    6-4-13)32(30,31)20(21,22)
    23)18(29)26(19)11-12-7-9-
    24-16-15(12)8-10-25-16/h3
    -10H,11H2,1-2H3,(H,24,25);
    JAHKQGZQKJPULJ-UHFFFAOYSA-N    		 CC1(C(=O)N(C(=O)N1Cc2ccnc3c2cc[nH]3)c4cc
    c(cc4)S(=O)(=O)C(F)(F)F)C; CC1(C)N(Cc2cc
    nc3[nH]ccc23)C(=O)N(C1=O)c4ccc(cc4)[S](=
    O)(=O)C(F)(F)F    		 5,5-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione
    28326
    ICW    		 4 C21 H22 N6 InChI=1S/C21H22N6/c1-14-1
    2-17(16-8-9-16)23-21-24-1
    9(25-27(14)21)10-11-20-22
    -18(13-26(20)2)15-6-4-3-5
    -7-15/h3-7,12-13,16H,8-11
    H2,1-2H3;
    RFRONYIRVUVCOB-UHFFFAOYSA-N    		 Cn1cc(nc1CCc1nc2nc(cc(C)n2n1)C1CC1)c1ccc
    cc1; Cc1cc(nc2n1nc(n2)CCc3nc(cn3C)c4cccc
    c4)C5CC5; Cn1cc(nc1CCc2nn3c(C)cc(nc3n2)C
    4CC4)c5ccccc5    		 (8S)-5-cyclopropyl-7-methyl-2-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl][1,2,4]triazolo[1,5-a]pyrimidine
    28327
    ICX
    CHEMBL520875
    ZINC000040424060    		 2 C23 H25 I N2 O4 InChI=1S/C23H25IN2O4/c1-3
    0-22(28)16-26-21(27)5-3-2
    -4-14-25-23(29)19-10-6-17
    (7-11-19)15-18-8-12-20(24
    )13-9-18/h4,6-14H,2-3,5,1
    5-16H2,1H3,(H,25,29)(H,26
    ,27)/b14-4-;
    GJXNVOLPXGNHOU-CPSFFCFKSA-N    		 COC(=O)CNC(=O)CCCC=CNC(=O)c1ccc(cc1)Cc2c
    cc(cc2)I; COC(=O)CNC(=O)CCC\C=C/NC(=O)c1
    ccc(Cc2ccc(I)cc2)cc1; Ic1ccc(cc1)Cc2ccc(
    C(=O)N\C=C/CCCC(=O)NCC(=O)OC)cc2; COC(=O
    )CNC(=O)CCC\C=C/NC(=O)c1ccc(cc1)Cc2ccc(c
    c2)I; COC(=O)CNC(=O)CCCC=CNC(=O)c1ccc(Cc
    2ccc(I)cc2)cc1    		 methyl N-[(5Z)-6-({[4-(4-iodobenzyl)phenyl]carbonyl}amino)hex-5-enoyl]glycinate
    28328
    ICY
    ZINC000098209020    		 0 C10 H12 I N O2 S InChI=1S/C10H12INO2S/c11-
    8-4-2-1-3-7(8)5-15-6-9(12
    )10(13)14/h1-4,9H,5-6,12H
    2,(H,13,14)/t9-/m0/s1;
    XHWAHEVCRYZSBB-VIFPVBQESA-N    		 Ic1ccccc1CSCC(C(=O)O)N; c1ccc(c(c1)CSCC(
    C(=O)O)N)I; N[C@@H](CSCc1ccccc1I)C(O)=O;
    c1ccc(c(c1)CSC[C@@H](C(=O)O)N)I; N[CH](
    CSCc1ccccc1I)C(O)=O    		 S-(2-iodobenzyl)-L-cysteine
    28329
    ICZ    		 1 C Fe7 Mo S7 InChI=1S/C.7Fe.Mo.7S;
    BCCRTSRPWONJBV-UHFFFAOYSA-N    		 C12345[Fe]6[S]7[Fe]1[S]8[Fe]7[S]6[Fe]28S
    [Fe]39[S]1[Fe]4[S]2[Fe]5[S]9[Mo]21; S1[F
    e]S[Fe]2S[Fe]3S[Fe]4S[Mo]5S[Fe][C]234([F
    e]1)[Fe]S5    		 iron-sulfur-molybdenum cluster with interstitial carbon
    28330
    ID0
    ZINC000075337264    		 2 C9 H13 N3 O InChI=1S/C9H13N3O/c1-10-9
    (13)8-6-4-2-3-5-7(6)11-12
    -8/h2-5H2,1H3,(H,10,13)(H
    ,11,12);
    WWXNJFGNHRDWHB-UHFFFAOYSA-N    		 CNC(=O)c1n[nH]c2CCCCc12; CNC(=O)c1c2c([n
    H]n1)CCCC2    		 N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
    28331
    ID1
    ZINC000584905603    		 28 C12 H19 N3 O4 S InChI=1S/C12H19N3O4S/c1-7
    (17)8(5-16)9-4-10(11(15-9
    )12(18)19)20-3-2-14-6-13/
    h5-10,17H,2-4H2,1H3,(H2,1
    3,14)(H,18,19)/t7-,8-,9-,
    10-/m1/s1;
    NIJGFQHESQFJAG-ZYUZMQFOSA-N    		 C[CH](O)[CH](C=O)[CH]1C[CH](SCCN=CN)C(=N
    1)C(O)=O; CC(C(C=O)C1CC(C(=N1)C(=O)O)SCC
    N=CN)O; C[C@H]([C@@H](C=O)[C@H]1C[C@H](C
    (=N1)C(=O)O)SCC/N=C\N)O; C[C@@H](O)[C@@H
    ](C=O)[C@H]1C[C@@H](SCCN=CN)C(=N1)C(O)=O    		 Imipenem
    28332
    ID2
    CHEMBL788
    DB00249
    ZINC000003834173    		 2 C9 H11 I N2 O5 InChI=1S/C9H11IN2O5/c10-4
    -2-12(9(16)11-8(4)15)7-1-
    5(14)6(3-13)17-7/h2,5-7,1
    3-14H,1,3H2,(H,11,15,16)/
    t5-,6+,7+/m0/s1;
    XQFRJNBWHJMXHO-RRKCRQDMSA-N    		 OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(I)C(=O)NC
    2=O; IC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2)CO
    ; C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O
    )I)CO)O; OC[CH]1O[CH](C[CH]1O)N2C=C(I)C(
    =O)NC2=O; C1C(C(OC1N2C=C(C(=O)NC2=O)I)CO
    )O    		 5-IODODEOXYURIDINE
    28333
    ID3
    CHEMBL559945
    ZINC000003881456    		 3 C13 H20 O InChI=1S/C13H20O/c1-10-6-
    5-9-13(3,4)12(10)8-7-11(2
    )14/h7-8H,5-6,9H2,1-4H3/b
    8-7+;
    PSQYTAPXSHCGMF-BQYQJAHWSA-N    		 CC(=O)/C=C/C1=C(C)CCCC1(C)C; CC(=O)C=CC1
    =C(C)CCCC1(C)C; CC1=C(C(CCC1)(C)C)C=CC(=
    O)C; CC1=C(C(CCC1)(C)C)/C=C/C(=O)C; O=C(
    \C=C\C1=C(C)CCCC1(C)C)C    		 (3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one;
    beta-ionone
    28334
    ID4
    ZINC000095920655    		 1 C15 H16 F4 N4 O2 S InChI=1S/C15H16F4N4O2S/c1
    6-10-12(18)15(26(20,24)25
    )13(19)11(17)14(10)23-7-9
    (21-22-23)6-8-4-2-1-3-5-8
    /h7-8H,1-6H2,(H2,20,24,25
    );
    AKKBBWYMCAYCPJ-UHFFFAOYSA-N    		 O=S(=O)(c1c(F)c(F)c(c(F)c1F)n2nnc(c2)CC3
    CCCCC3)N; N[S](=O)(=O)c1c(F)c(F)c(n2cc(C
    C3CCCCC3)nn2)c(F)c1F; c1c(nnn1c2c(c(c(c(
    c2F)F)S(=O)(=O)N)F)F)CC3CCCCC3    		 4-[4-(cyclohexylmethyl)-1H-1,2,3-triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide
    28335
    ID5
    CHEMBL399598
    DB02834
    ZINC000012080872    		 2 C17 H10 F4 N2 O4 S InChI=1S/C17H10F4N2O4S/c1
    8-7-1-2-8(11(3-7)27-6-13(
    24)25)17(26)22-5-12-23-15
    -14(21)9(19)4-10(20)16(15
    )28-12/h1-4H,5-6H2,(H,22,
    26)(H,24,25);
    ZCAGEXZTORJQDZ-UHFFFAOYSA-N    		 OC(=O)COc1cc(F)ccc1C(=O)NCc2sc3c(F)cc(F)
    c(F)c3n2; c1cc(c(cc1F)OCC(=O)O)C(=O)NCc2
    nc3c(c(cc(c3s2)F)F)F; Fc1ccc(c(OCC(=O)O)
    c1)C(=O)NCc2nc3c(F)c(F)cc(F)c3s2    		 [5-FLUORO-2-({[(4,5,7-TRIFLUORO-1,3-BENZOTHIAZOL-2-YL)METHYL]AMINO}CARBONYL)PHENOXY]ACETIC ACID;
    IDD552
    28336
    ID6
    ZINC000000054455    		 2 C20 H20 Cl N O2 InChI=1S/C20H20ClNO2/c1-4
    -24-18-7-5-6-17(23)19-13(
    2)22(14(3)20(18)19)12-15-
    8-10-16(21)11-9-15/h5-11H
    ,4,12H2,1-3H3;
    PTQJXFLYSQXYEP-UHFFFAOYSA-N    		 Clc1ccc(cc1)Cn3c(c2c(C(OCC)=CC=CC2=O)c3C
    )C; CCOC1=CC=CC(=O)c2c1c(n(c2C)Cc3ccc(cc
    3)Cl)C; CCOC1=CC=CC(=O)c2c(C)n(Cc3ccc(Cl
    )cc3)c(C)c12    		 2-(4-chlorobenzyl)-8-ethoxy-1,3-dimethylcyclohepta[c]pyrrol-4(2H)-one
    28337
    ID7
    CHEMBL77575
    ZINC000002141051    		 4 C6 H11 N O2 InChI=1S/C6H11NO2/c8-6(9)
    5-2-1-3-7-4-5/h5,7H,1-4H2
    ,(H,8,9)/t5-/m1/s1;
    XJLSEXAGTJCILF-RXMQYKEDSA-N    		 OC(=O)[C@@H]1CCCNC1; C1CC(CNC1)C(=O)O; C
    1C[C@H](CNC1)C(=O)O; OC(=O)[CH]1CCCNC1    		 (3R)-piperidine-3-carboxylic acid;
    (R)-nipecotic acid
    28338
    ID8
    CHEMBL686
    DB00784
    ZINC000000020241    		 7 C15 H15 N O2 InChI=1S/C15H15NO2/c1-10-
    6-5-9-13(11(10)2)16-14-8-
    4-3-7-12(14)15(17)18/h3-9
    ,16H,1-2H3,(H,17,18);
    HYYBABOKPJLUIN-UHFFFAOYSA-N    		 Cc1cccc(c1C)Nc2ccccc2C(=O)O; Cc1cccc(Nc2
    ccccc2C(O)=O)c1C; O=C(O)c2c(Nc1cccc(c1C)
    C)cccc2    		 2-[(2,3-DIMETHYLPHENYL)AMINO]BENZOIC ACID;
    MEFENAMIC ACID
    28339
    ID9
    CHEMBL5892468    		 4 C19 H19 N5 O InChI=1S/C19H19N5O/c1-13-
    14(2)24-17(20-13)9-10-19(
    22-24)25-12-18-21-16(11-2
    3(18)3)15-7-5-4-6-8-15/h4
    -11H,12H2,1-3H3;
    QXYBYVXOVCAYLM-UHFFFAOYSA-N    		 Cn1cc(nc1COc2ccc3nc(C)c(C)n3n2)c4ccccc4;
    Cc1c(n2c(n1)ccc(n2)OCc3nc(cn3C)c4ccccc4
    )C; Cn1cc(nc1COc1ccc2nc(C)c(C)n2n1)c1ccc
    cc1    		 (4R)-2,3-dimethyl-6-[(1-methyl-4-phenyl-1H-imidazol-2-yl)methoxy]imidazo[1,2-b]pyridazine
    28340
    IDA
    DB07958
    ZINC000002047480    		 1 C15 H18 N2 O3 InChI=1S/C15H18N2O3/c1-2-
    3-9-4-10-6-12(8-13(16)18)
    17-15(10)11(5-9)7-14(19)2
    0/h4-6,17H,2-3,7-8H2,1H3,
    (H2,16,18)(H,19,20);
    OMLOGGCSARAIGZ-UHFFFAOYSA-N    		 CCCc1cc2cc([nH]c2c(c1)CC(=O)O)CC(=O)N; O
    =C(O)Cc1cc(cc2c1nc(c2)CC(=O)N)CCC; CCCc1
    cc(CC(O)=O)c2[nH]c(CC(N)=O)cc2c1    		 (2-CARBAMOYLMETHYL-5-PROPYL-OCTAHYDRO-INDOL-7-YL)ACETIC ACID
    28341
    IDB
    CHEMBL1165268
    DB04711    		 2 C20 H14 I6 N2 O6 InChI=1S/C20H14I6N2O6/c21
    -7-5-9(23)17(15(25)13(7)1
    9(31)32)27-11(29)3-1-2-4-
    12(30)28-18-10(24)6-8(22)
    14(16(18)26)20(33)34/h5-6
    H,1-4H2,(H,27,29)(H,28,30
    )(H,31,32)(H,33,34);
    FFINMCNLQNTKLU-UHFFFAOYSA-N    		 c1c(c(c(c(c1I)NC(=O)CCCCC(=O)Nc2c(cc(c(c
    2I)C(=O)O)I)I)I)C(=O)O)I; OC(=O)c1c(I)cc
    (I)c(NC(=O)CCCCC(=O)Nc2c(I)cc(I)c(C(O)=O
    )c2I)c1I; O=C(Nc1c(I)c(c(I)cc1I)C(=O)O)C
    CCCC(=O)Nc2c(I)c(C(=O)O)c(I)cc2I    		 3-[5-[(3-CARBOXY-2,4,6-TRIIODO-PHENYL)CARBAMOYL]PENTANOYLAMINO]-2,4,6-TRIIODO-BENZOIC ACID;
    3,3'-[(1,6-DIOXOHEXANE-1,6-DIYL)DIIMINO]BIS(2,4,6-TRIIODOBENZOIC ACID)
    28342
    IDC
    DB02017
    ZINC000032307676    		 5 C14 H22 N2 O9 InChI=1S/C14H22N2O9/c17-3
    -5-12(9(21)10(22)13-15-1-
    2-16(5)13)25-14-11(23)8(2
    0)7(19)6(4-18)24-14/h1-2,
    5-12,14,17-23H,3-4H2/t5-,
    6-,7-,8+,9-,10-,11-,12-,1
    4+/m1/s1;
    CSXOUJBOYXGFCL-OFKZETBZSA-N    		 OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)
    c3nccn3[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]
    1O; c1cn2c(n1)C(C(C(C2CO)OC3C(C(C(C(O3)C
    O)O)O)O)O)O; c1cn2c(n1)[C@@H]([C@H]([C@@
    H]([C@H]2CO)O[C@H]3[C@@H]([C@H]([C@@H]([
    C@H](O3)CO)O)O)O)O)O; OC[CH]1O[CH](O[CH]
    2[CH](O)[CH](O)c3nccn3[CH]2CO)[CH](O)[CH
    ](O)[CH]1O; O(C2C(O)C(O)c1nccn1C2CO)C3OC
    (C(O)C(O)C3O)CO    		 (5R,6R,7R,8S)-7,8-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl beta-D-glucopyranoside;
    5-HYDROXYMETHYL-5,6,7,8-TETRAHYDRO-IMIDAZO[1,2-A]PYRIDIN-6YL-7,8-DIOL-GLUCOPYRANOSIDE;
    IMIDAZOLE-DERIVED CELLOBIOSE;
    (5R,6R,7R,8S)-7,8-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl beta-D-glucoside;
    (5R,6R,7R,8S)-7,8-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl D-glucoside;
    (5R,6R,7R,8S)-7,8-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl glucoside
    28343
    IDD
    DB02862
    ZINC000033821368    		 2 C14 H16 N2 O4 InChI=1S/C14H16N2O4/c17-7
    -10-11(18)12(19)13(20)14-
    15-9(6-16(10)14)8-4-2-1-3
    -5-8/h1-6,10-13,17-20H,7H
    2/t10-,11-,12+,13-/m1/s1;
    DLVNFMROYKHANV-FVCCEPFGSA-N    		 OC[CH]1[CH](O)[CH](O)[CH](O)c2nc(cn12)c3
    ccccc3; c1ccc(cc1)c2cn3c(n2)C(C(C(C3CO)O
    )O)O; c1ccc(cc1)c2cn3c(n2)[C@@H]([C@H]([
    C@@H]([C@H]3CO)O)O)O; OC[C@@H]1[C@@H](O)
    [C@H](O)[C@@H](O)c2nc(cn12)c3ccccc3; OC2
    c1nc(cn1C(C(O)C2O)CO)c3ccccc3    		 (5R,6R,7S,8S)-5-(HYDROXYMETHYL)-2-PHENYL-5,6,7,8-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL;
    GLUCO-PHENYLIMIDAZOLE
    28344
    IDE
    DB04712
    ZINC000012504476    		 3 C15 H19 N3 O4 InChI=1S/C15H19N3O4/c19-8
    -11-12(20)13(21)14(22)15-
    17-10(7-18(11)15)6-16-9-4
    -2-1-3-5-9/h1-5,7,11-14,1
    6,19-22H,6,8H2/t11-,12-,1
    3+,14-/m1/s1;
    ADKWVGPRAQKVKB-YIYPIFLZSA-N    		 c1ccc(cc1)NCc2cn3c(n2)[C@@H]([C@H]([C@@H
    ]([C@H]3CO)O)O)O; c1ccc(cc1)NCc2cn3c(n2)
    C(C(C(C3CO)O)O)O; OC[CH]1[CH](O)[CH](O)[
    CH](O)c2nc(CNc3ccccc3)cn12; OC2c1nc(cn1C
    (C(O)C2O)CO)CNc3ccccc3; OC[C@@H]1[C@@H](
    O)[C@H](O)[C@@H](O)c2nc(CNc3ccccc3)cn12    		 (5R,6R,7S,8S)-3-(ANILINOMETHYL)-5,6,7,8-TETRAHYDRO-5-(HYDROXYMETHYL)-IMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL;
    ANILINOMETHYL GLUCO-PHENYLIMIDAZOLE
    28345
    IDF
    CHEMBL5401835
    ZINC000095921356    		 2 C6 H8 F2 O6 InChI=1S/C6H8F2O6/c7-4-2(
    10)1(9)3(11)6(8,14-4)5(12
    )13/h1-4,9-11H,(H,12,13)/
    t1-,2-,3+,4-,6-/m1/s1;
    NQKZMBDISJYOPD-ORELYVPDSA-N    		 FC1OC(F)(C(=O)O)C(O)C(O)C1O; O[C@H]1[C@H
    ](F)O[C@](F)([C@@H](O)[C@@H]1O)C(O)=O; [
    C@H]1([C@H]([C@@H](O[C@]([C@H]1O)(C(=O)O
    )F)F)O)O; C1(C(C(OC(C1O)(C(=O)O)F)F)O)O;
    O[CH]1[CH](F)O[C](F)([CH](O)[CH]1O)C(O)
    =O    		 5-fluoro-alpha-L-idopyranosyluronic acid fluoride;
    5-fluoro-alpha-L-idosyluronic acid fluoride;
    5-fluoro-L-idosyluronic acid fluoride;
    5-fluoro-idosyluronic acid fluoride
    28346
    IDG
    ZINC000005830452    		 0 C6 H14 N2 O4 InChI=1S/C6H14N2O4/c7-1-2
    -4(9)5(10)3(8)6(11)12-2/h
    2-6,9-11H,1,7-8H2/t2-,3+,
    4+,5+,6-/m0/s1;
    SQTHUUHOUPJYLK-BSQWINAVSA-N    		 C([C@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N)
    O)O)N; NC[CH]1O[CH](O)[CH](N)[CH](O)[CH]
    1O; C(C1C(C(C(C(O1)O)N)O)O)N; NC[C@@H]1O
    [C@H](O)[C@H](N)[C@@H](O)[C@@H]1O; OC1C(
    O)C(OC(O)C1N)CN    		 2,6-diamino-2,6-dideoxy-beta-L-idopyranose;
    O-2,6-DIAMINO-2,6-DIDEOXY-BETA-L-IDOPYRANOSE;
    2,6-diamino-2,6-dideoxy-beta-L-idose;
    2,6-diamino-2,6-dideoxy-L-idose;
    2,6-diamino-2,6-dideoxy-idose
    28347
    IDH
    DB02303    		 2 C4 H5 I N2 O2 InChI=1S/C4H5IN2O2/c5-2-1
    -6-4(9)7-3(2)8/h2H,1H2,(H
    2,6,7,8,9)/t2-/m0/s1;
    YGKCTZPSAOUUMT-REOHCLBHSA-N    		 C1C(C(=O)NC(=O)N1)I; I[C@H]1CNC(=O)NC1=O
    ; C1[C@@H](C(=O)NC(=O)N1)I; I[CH]1CNC(=O
    )NC1=O; O=C1NC(=O)NCC1I    		 (5S)-5-IODODIHYDRO-2,4(1H,3H)-PYRIMIDINEDIONE
    28348
    IDI
    CHEMBL26828
    DB03824
    ZINC000012503940    		 2 C9 H10 I N InChI=1S/C9H10IN/c10-9-2-
    1-7-3-4-11-6-8(7)5-9/h1-2
    ,5,11H,3-4,6H2;
    FFCFXJXBXUOFIU-UHFFFAOYSA-N    		 Ic1ccc2CCNCc2c1; Ic1ccc2c(c1)CNCC2; c1cc
    2c(cc1I)CNCC2    		 7-IODO-1,2,3,4-TETRAHYDRO-ISOQUINOLINE
    28349
    IDJ
    CHEMBL510486
    ZINC000014818374    		 2 C6 H11 N O5 InChI=1S/C6H11NO5/c8-2-1-
    7-3(6(11)12)5(10)4(2)9/h2
    -5,7-10H,1H2,(H,11,12)/t2
    -,3+,4+,5+/m0/s1;
    ZHFMVVUVCALAMY-NRXMZTRTSA-N    		 O=C(O)C1NCC(O)C(O)C1O; O[C@H]1CN[C@H]([C
    @@H](O)[C@@H]1O)C(O)=O; C1C(C(C(C(N1)C(=
    O)O)O)O)O; O[CH]1CN[CH]([CH](O)[CH]1O)C(
    O)=O; C1[C@@H]([C@H]([C@@H]([C@@H](N1)C(
    =O)O)O)O)O    		 (2R,3R,4R,5S)-3,4,5-trihydroxypiperidine-2-carboxylic acid;
    [2R,3R,4R,5S]-2-carboxy-3,4,5-trihydroxy-piperidine
    28350
    IDK
    CHEMBL4534959
    ZINC000584905604    		 2 C21 H22 N4 O3 S InChI=1S/C21H22N4O3S/c26-
    21(14-6-7-14)22-20-18-9-8
    -16(11-19(18)23-24-20)15-
    2-1-3-17(10-15)25-29(27,2
    8)12-13-4-5-13/h1-3,8-11,
    13-14,25H,4-7,12H2,(H2,22
    ,23,24,26);
    USXZHEGWWNBLBI-UHFFFAOYSA-N    		 c1cc(cc(c1)NS(=O)(=O)CC2CC2)c3ccc4c(c3)[
    nH]nc4NC(=O)C5CC5; O=C(Nc1n[nH]c2cc(ccc1
    2)c3cccc(N[S](=O)(=O)CC4CC4)c3)C5CC5; c2
    (cccc(NS(=O)(CC1CC1)=O)c2)c5cc4nnc(NC(=O
    )C3CC3)c4cc5    		 N-[6-(3-{[(cyclopropylmethyl)sulfonyl]amino}phenyl)-1H-indazol-3-yl]cyclopropanecarboxamide
    28351
    IDL
    ZINC000087612805    		 1 C9 H8 N2 O2 InChI=1S/C9H8N2O2/c12-9(1
    3)5-7-6-10-8-3-1-2-4-11(7
    )8/h1-4,6H,5H2,(H,12,13);
    ZVBVKRNOISRONE-UHFFFAOYSA-N    		 OC(=O)Cc1cnc2ccccn12; c1ccn2c(c1)ncc2CC(
    =O)O; O=C(O)Cc1cnc2ccccn12    		 imidazo[1,2-a]pyridin-3-ylacetic acid
    28352
    IDM
    CHEMBL388803
    ZINC000000967454    		 3 C8 H9 N InChI=1S/C8H9N/c1-2-4-8-7
    (3-1)5-6-9-8/h1-4,9H,5-6H
    2;
    LPAGFVYQRIESJQ-UHFFFAOYSA-N    		 c1ccc2c(c1)CCN2; C1Cc2ccccc2N1; c1cccc2c
    1CCN2    		 INDOLINE
    28353
    IDN
    CHEMBL42208
    DB01691
    ZINC000006815463    		 2 C22 H22 N4 O2 InChI=1S/C22H22N4O2/c1-25
    -13-17(18-5-3-4-6-19(18)2
    5)14-26(2)21(28)10-7-15-1
    1-16-8-9-20(27)24-22(16)2
    3-12-15/h3-7,10-13H,8-9,1
    4H2,1-2H3,(H,23,24,27)/b1
    0-7+;
    VAZMNDXVXVUKFY-JXMROGBWSA-N    		 Cn1cc(c2c1cccc2)CN(C)C(=O)\C=C\c3cc4c(nc
    3)NC(=O)CC4; O=C2Nc1ncc(cc1CC2)\C=C\C(=O
    )N(C)Cc4c3ccccc3n(c4)C; Cn1cc(c2c1cccc2)
    CN(C)C(=O)C=Cc3cc4c(nc3)NC(=O)CC4; CN(Cc
    1cn(C)c2ccccc12)C(=O)C=Cc3cnc4NC(=O)CCc4
    c3; CN(Cc1cn(C)c2ccccc12)C(=O)/C=C/c3cnc
    4NC(=O)CCc4c3    		 (E)-N-METHYL-N-(1-METHYL-1H-INDOL-3-YLMETHYL)-3-(7-OXO-5,6,7,8-TETRAHYDRO-[1,8]NAPHTHYRIDIN-3-YL)-ACRYLAMIDE;
    INDOLE NAPHTHYRIDINONE
    28354
    IDO
    CHEMBL1233550
    DB15778    		 0 I InChI=1/HI/h1H;
    XMBWDFGMSWQBCA-UHFFFAOYAO    		 [I]; [I-]; I IODO GROUP
    28355
    IDP
    CHEMBL1233551
    ZINC000004261903    		 11 C10 H14 N4 O11 P2 InChI=1S/C10H14N4O11P2/c1
    5-6-4(1-23-27(21,22)25-26
    (18,19)20)24-10(7(6)16)14
    -3-13-5-8(14)11-2-12-9(5)
    17/h2-4,6-7,10,15-16H,1H2
    ,(H,21,22)(H,11,12,17)(H2
    ,18,19,20)/t4-,6-,7-,10-/
    m1/s1;
    JPXZQMKKFWMMGK-KQYNXXCUSA-N    		 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO
    [P@@](=O)(O)OP(=O)(O)O)O)O)N=CNC2=O; c1n
    c2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)
    O)N=CNC2=O; O[CH]1[CH](O)[CH](O[CH]1CO[P
    ](O)(=O)O[P](O)(O)=O)n2cnc3C(=O)NC=Nc23;
    O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P@](O
    )(=O)O[P](O)(O)=O)n2cnc3C(=O)NC=Nc23; O=
    P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=CNC1=O)
    C(O)C3O    		 INOSINE-5'-DIPHOSPHATE
    28356
    IDQ
    CHEMBL1271706
    ZINC000064513444    		 21 C22 H25 N5 InChI=1S/C22H25N5/c1-2-3-
    8-19-26-20-21(17-6-4-5-7-
    18(17)25-22(20)24)27(19)1
    4-16-11-9-15(13-23)10-12-
    16/h4-7,9-12H,2-3,8,13-14
    ,23H2,1H3,(H2,24,25);
    SDSKFWHQCNBICO-UHFFFAOYSA-N    		 CCCCc1nc2c(n1Cc3ccc(cc3)CN)c4ccccc4nc2N;
    CCCCc1nc2c(N)nc3ccccc3c2n1Cc4ccc(CN)cc4    		 1-[[4-(aminomethyl)phenyl]methyl]-2-butyl-imidazo[4,5-c]quinolin-4-amine
    28357
    IDR
    DB02945
    ZINC000004097162    		 19 C6 H10 O7 InChI=1S/C6H10O7/c7-1-2(8
    )4(5(10)11)13-6(12)3(1)9/
    h1-4,6-9,12H,(H,10,11)/t1
    -,2-,3+,4+,6+/m0/s1;
    AEMOLEFTQBMNLQ-VCSGLWQLSA-N    		 O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@H]1O)
    C(O)=O; [C@@H]1([C@@H]([C@@H](O[C@H]([C@
    @H]1O)O)C(=O)O)O)O; C1(C(C(OC(C1O)O)C(=O
    )O)O)O; O[CH]1O[CH]([CH](O)[CH](O)[CH]1O
    )C(O)=O; O=C(O)C1OC(O)C(O)C(O)C1O    		 alpha-L-idopyranuronic acid;
    alpha-L-iduronic acid;
    L-iduronic acid;
    iduronic acid
    28358
    IDS
    DB02264
    ZINC000004096028    		 107 C6 H10 O10 S InChI=1S/C6H10O10S/c7-1-2
    (8)4(16-17(12,13)14)6(11)
    15-3(1)5(9)10/h1-4,6-8,11
    H,(H,9,10)(H,12,13,14)/t1
    -,2-,3+,4+,6+/m0/s1;
    COJBCAMFZDFGFK-VCSGLWQLSA-N    		 C1(C(C(OC(C1OS(=O)(=O)O)O)C(=O)O)O)O; [C
    @@H]1([C@@H]([C@@H](O[C@H]([C@@H]1OS(=O)
    (=O)O)O)C(=O)O)O)O; O[CH]1O[CH]([CH](O)[
    CH](O)[CH]1O[S](O)(=O)=O)C(O)=O; O[C@@H]
    1O[C@H]([C@@H](O)[C@H](O)[C@H]1O[S](O)(=
    O)=O)C(O)=O; O=S(=O)(OC1C(O)C(O)C(OC1O)C
    (=O)O)O    		 2-O-sulfo-alpha-L-idopyranuronic acid;
    O2-SULFO-GLUCURONIC ACID;
    2-O-sulfo-alpha-L-iduronic acid;
    2-O-sulfo-L-iduronic acid;
    2-O-sulfo-iduronic acid
    28359
    IDT
    DB03569    		 0 C6 H8 O7 InChI=1/C6H8O7/c7-1-2(8)4
    (5(10)11)13-6(12)3(1)9/h1
    ,3,6-9,12H,(H,10,11)/t1-,
    3+,6+/m0/s1/f/h10H;
    BPCLKHIDDIVGBM-GAFHTIRDDP    		 O[CH]1OC(=C(O)[CH](O)[CH]1O)C(O)=O; O[C@
    @H]1OC(=C(O)[C@H](O)[C@H]1O)C(O)=O; C1(C
    (C(=C(OC1O)C(=O)O)O)O)O; [C@H]1([C@H](C(
    =C(O[C@H]1O)C(=O)O)O)O)O; O=C(O)C=1OC(O)
    C(O)C(O)C=1O    		 4,5-DEHYDRO-L-IDURONIC ACID
    28360
    IDU
    DB03935
    ZINC000034920355    		 5 C6 H10 O10 S InChI=1S/C6H10O10S/c7-1-2
    (8)4(16-17(12,13)14)6(11)
    15-3(1)5(9)10/h1-4,6-8,11
    H,(H,9,10)(H,12,13,14)/t1
    -,2+,3-,4-,6+/m1/s1;
    COJBCAMFZDFGFK-TVSWGBMESA-N    		 C1(C(C(OC(C1OS(=O)(=O)O)O)C(=O)O)O)O; [C
    @@H]1([C@H]([C@@H](O[C@@H]([C@@H]1OS(=O)
    (=O)O)O)C(=O)O)O)O; O[C@H]1O[C@H]([C@H](
    O)[C@H](O)[C@H]1O[S](O)(=O)=O)C(O)=O; O=
    C(O)C1OC(O)C(OS(=O)(=O)O)C(O)C1O; O[CH]1
    O[CH]([CH](O)[CH](O)[CH]1O[S](O)(=O)=O)C
    (O)=O    		 2-O-sulfo-beta-L-altropyranuronic acid;
    2-O-sulfo-beta-L-altruronic acid;
    2-O-sulfo-L-altruronic acid;
    2-O-sulfo-altruronic acid
    28361
    IDV
    CHEMBL4452360
    ZINC000584905601    		 2 C19 H21 N5 O3 S InChI=1S/C19H21N5O3S/c1-2
    4(2)28(26,27)23-15-5-3-4-
    13(10-15)14-8-9-16-17(11-
    14)21-22-18(16)20-19(25)1
    2-6-7-12/h3-5,8-12,23H,6-
    7H2,1-2H3,(H2,20,21,22,25
    );
    GXQWWDBZTZLIAJ-UHFFFAOYSA-N    		 CN(C)[S](=O)(=O)Nc1cccc(c1)c2ccc3c([nH]n
    c3NC(=O)C4CC4)c2; CN(C)S(=O)(=O)Nc1cccc(
    c1)c2ccc3c(c2)[nH]nc3NC(=O)C4CC4; c1cc(c
    c(NS(=O)(N(C)C)=O)c1)c2cc4c(cc2)c(NC(=O)
    C3CC3)nn4    		 N-(6-{3-[(dimethylsulfamoyl)amino]phenyl}-1H-indazol-3-yl)cyclopropanecarboxamide
    28362
    IDW    		 2 C20 H20 N8 O S InChI=1S/C20H20N8OS/c1-12
    -10-17(26-20-23-7-9-30-20
    )25-19(24-12)28-8-3-4-15(
    28)16-11-14(27-29-16)18-1
    3(2)21-5-6-22-18/h5-7,9-1
    1,15H,3-4,8H2,1-2H3,(H,23
    ,24,25,26)/t15-/m0/s1;
    FBNXQICSZNRHCD-HNNXBMFYSA-N    		 Cc1cc(nc(n1)N2CCCC2c3cc(no3)c4c(nccn4)C)
    Nc5nccs5; Cc1cc(Nc2sccn2)nc(n1)N3CCC[C@H
    ]3c4onc(c4)c5nccnc5C; Cc1cc(nc(n1)N2CCC[
    C@H]2c3cc(no3)c4c(nccn4)C)Nc5nccs5; Cc1c
    c(Nc2sccn2)nc(n1)N3CCC[CH]3c4onc(c4)c5nc
    cnc5C    		 ~{N}-[6-methyl-2-[(2~{S})-2-[3-(3-methylpyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]pyrimidin-4-yl]-1,3-thiazol-2-amine
    28363
    IDX
    ZINC000058638575    		 0 C6 H10 O10 S InChI=1S/C6H10O10S/c7-1-2
    (8)4(16-17(12,13)14)6(11)
    15-3(1)5(9)10/h1-4,6-8,11
    H,(H,9,10)(H,12,13,14)/t1
    -,2-,3+,4-,6+/m0/s1;
    COJBCAMFZDFGFK-QIUUJYRFSA-N    		 C1(C(C(OC(C1OS(=O)(=O)O)O)C(=O)O)O)O; [C
    @@H]1([C@@H]([C@@H](O[C@H]([C@H]1OS(=O)(
    =O)O)O)C(=O)O)O)O; O[CH]1O[CH]([CH](O)[C
    H](O)[CH]1O[S](O)(=O)=O)C(O)=O; O[C@@H]1
    O[C@H]([C@@H](O)[C@H](O)[C@@H]1O[S](O)(=
    O)=O)C(O)=O; O=S(=O)(OC1C(O)C(O)C(OC1O)C
    (=O)O)O    		 2-O-sulfo-alpha-L-gulopyranuronic acid;
    2-O-sulfo-alpha-L-guluronic acid;
    2-O-sulfo-L-guluronic acid;
    2-O-sulfo-guluronic acid
    28364
    IDY
    ZINC000098209021    		 7 C7 H12 O10 S InChI=1S/C7H12O10S/c1-15-
    7-5(17-18(12,13)14)3(9)2(
    8)4(16-7)6(10)11/h2-5,7-9
    H,1H3,(H,10,11)(H,12,13,1
    4)/t2-,3-,4+,5+,7+/m0/s1;
    OBWAEUUFHKKIQN-QVVHOTIMSA-N    		 CO[CH]1O[CH]([CH](O)[CH](O)[CH]1O[S](O)(
    =O)=O)C(O)=O; CO[C@H]1[C@@H]([C@H]([C@@H
    ]([C@@H](O1)C(=O)O)O)O)OS(=O)(=O)O; CO[C
    @@H]1O[C@H]([C@@H](O)[C@H](O)[C@H]1O[S](
    O)(=O)=O)C(O)=O; COC1C(C(C(C(O1)C(=O)O)O
    )O)OS(=O)(=O)O; O=C(O)C1OC(OC)C(OS(=O)(=
    O)O)C(O)C1O    		 1-O-methyl-2-O-sulfo-alpha-L-idopyranuronic acid;
    methyl 2-O-sulfo-alpha-L-idopyranosiduronic acid;
    1-O-methyl-2-O-sulfo-alpha-L-iduronic acid;
    1-O-methyl-2-O-sulfo-L-iduronic acid;
    1-O-methyl-2-O-sulfo-iduronic acid
    28365
    IDZ
    CHEMBL383990
    DB07959
    ZINC000014961821    		 1 C14 H10 N4 InChI=1S/C14H10N4/c1-2-6-
    10-9(5-1)13(18-17-10)14-1
    5-11-7-3-4-8-12(11)16-14/
    h1-8H,(H,15,16)(H,17,18);
    JTKFRFMSUBOCIQ-UHFFFAOYSA-N    		 n2c(c1ccccc1n2)c3nc4ccccc4n3; c1ccc2c(c1
    )c(n[nH]2)c3[nH]c4ccccc4n3; [nH]1nc(c2[n
    H]c3ccccc3n2)c4ccccc14    		 3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOLE
    28366
    IE0    		 1 C19 H15 F3 N4 O2 S InChI=1S/C19H15F3N4O2S/c1
    -11-17(27)26(13-2-4-14(5-
    3-13)29-19(20,21)22)18(28
    )25(11)10-12-6-8-23-16-15
    (12)7-9-24-16/h2-9,11H,10
    H2,1H3,(H,23,24)/t11-/m0/
    s1;
    PTCXQJSTTBRBJQ-NSHDSACASA-N    		 CC1C(=O)N(C(=O)N1Cc2ccnc3c2cc[nH]3)c4ccc
    (cc4)SC(F)(F)F; C[CH]1N(Cc2ccnc3[nH]ccc2
    3)C(=O)N(C1=O)c4ccc(SC(F)(F)F)cc4; C[C@H
    ]1C(=O)N(C(=O)N1Cc2ccnc3c2cc[nH]3)c4ccc(
    cc4)SC(F)(F)F; C[C@@H]1N(Cc2ccnc3[nH]ccc
    23)C(=O)N(C1=O)c4ccc(SC(F)(F)F)cc4    		 (5S)-5-methyl-1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
    28367
    IE1    		 4 C20 H25 N7 O2 InChI=1S/C20H25N7O2/c1-25
    -16(23-18(24-25)14-7-4-3-
    5-8-14)9-10-21-19(28)17-1
    5(13-22-26(17)2)20(29)27-
    11-6-12-27/h3-5,7-8,22H,6
    ,9-13H2,1-2H3,(H,21,28);
    DPRAQJYDPXPRLN-UHFFFAOYSA-N    		 CN1NCC(=C1C(=O)NCCc2nc(nn2C)c3ccccc3)C(=
    O)N4CCC4; Cn1c(nc(n1)c2ccccc2)CCNC(=O)C3
    =C(CNN3C)C(=O)N4CCC4; O=C(NCCc1nc(nn1C)c
    1ccccc1)C1=C(CNN1C)C(=O)N1CCC1    		 4-(azetidine-1-carbonyl)-2-methyl-N-[2-(1-methyl-3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-2,5-dihydro-1H-pyrazole-3-carboxamide
    28368
    IE2
    CHEMBL2179304
    ZINC000095578669    		 1 C16 H14 N4 O2 S2 InChI=1S/C16H14N4O2S2/c1-
    10-2-7-14-15-11(9-23-16(1
    4)19-10)8-18-20(15)12-3-5
    -13(6-4-12)24(17,21)22/h2
    -8H,9H2,1H3,(H2,17,21,22);
    BBYVQBNYXZIDGW-UHFFFAOYSA-N    		 Cc1ccc-2c(n1)SCc3c2n(nc3)c4ccc(cc4)S(=O)
    (=O)N; Cc1ccc2c(SCc3cnn(c4ccc(cc4)[S](N)
    (=O)=O)c23)n1; O=S(=O)(N)c4ccc(n3ncc2c3c
    1c(nc(cc1)C)SC2)cc4    		 4-(7-methylpyrazolo[3',4':4,5]thiopyrano[2,3-b]pyridin-1(4H)-yl)benzenesulfonamide
    28369
    IE3
    CHEMBL5438225    		 4 C23 H28 O10 S InChI=1S/C23H28O10S/c1-29
    -13-6-5-11(18(25)12-7-14(
    30-2)22(32-4)15(8-12)31-3
    )9-17(13)34-23-21(28)20(2
    7)19(26)16(10-24)33-23/h5
    -9,16,19-21,23-24,26-28H,
    10H2,1-4H3/t16-,19+,20+,2
    1-,23+/m1/s1;
    MGBZLSXWJZVCBJ-YNIWLMFPSA-N    		 COc1ccc(cc1S[C@H]2[C@@H]([C@H]([C@H]([C@
    H](O2)CO)O)O)O)C(=O)c3cc(c(c(c3)OC)OC)OC
    ; COc1ccc(cc1S[CH]2O[CH](CO)[CH](O)[CH](
    O)[CH]2O)C(=O)c3cc(OC)c(OC)c(OC)c3; COc1
    ccc(cc1S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O
    )[C@H]2O)C(=O)c3cc(OC)c(OC)c(OC)c3; COc1
    ccc(cc1SC2C(C(C(C(O2)CO)O)O)O)C(=O)c3cc(
    c(c(c3)OC)OC)OC    		 [3-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanyl-4-methoxy-phenyl]-(3,4,5-trimethoxyphenyl)methanone
    28370
    IE4
    CHEMBL3330169
    ZINC000095920800    		 2 C13 H14 N4 O2 S2 InChI=1S/C13H14N4O2S2/c14
    -5-7-17-21(18,19)12-4-3-1
    1(20-12)10-8-16-13-9(10)2
    -1-6-15-13/h1-4,6,8,17H,5
    ,7,14H2,(H,15,16);
    ODZMLPDPZFTGIU-UHFFFAOYSA-N    		 c1cc-2c(cnc2[nH]c1)c3ccc(s3)S(=O)(=O)NCC
    N; NCCN[S](=O)(=O)c1sc(cc1)c2cnc3[nH]ccc
    c23; O=S(=O)(c3sc(C1=CN=C2C1=CC=CN2)cc3)
    NCCN    		 N-(2-aminoethyl)-5-{1H-pyrrolo[2,3-b]pyridin-3-yl}thiophene-2-sulfonamide
    28371
    IE5
    CHEMBL455477
    DB02073
    ZINC000053276076    		 1 C33 H34 N4 O6 InChI=1S/C33H34N4O6/c1-7-
    20-19(6)32(42)37-27(20)14
    -25-18(5)23(10-12-31(40)4
    1)29(35-25)15-28-22(9-11-
    30(38)39)17(4)24(34-28)13
    -26-16(3)21(8-2)33(43)36-
    26/h7-8,13-15,35H,1-2,9-1
    2H2,3-6H3,(H,36,43)(H,37,
    42)(H,38,39)(H,40,41)/b26
    -13-,27-14-,28-15-;
    QBUVFDKTZJNUPP-BBROENKCSA-N    		 Cc1c([nH]c(\C=C2/N=C(\C=C3/NC(=O)C(=C3C)
    C=C)C(=C2CCC(O)=O)C)c1CCC(O)=O)/C=C/4NC(
    =O)C(=C/4C=C)C; Cc1c(c([nH]c1C=C2C(=C(C(
    =O)N2)C)C=C)C=C3C(=C(C(=N3)C=C4C(=C(C(=O
    )N4)C=C)C)C)CCC(=O)O)CCC(=O)O; Cc1c([nH]
    c(C=C2N=C(C=C3NC(=O)C(=C3C)C=C)C(=C2CCC(
    O)=O)C)c1CCC(O)=O)C=C4NC(=O)C(=C4C=C)C;
    Cc1c(c([nH]c1C=C2C(=C(C(=O)N2)C)C=C)/C=C
    \3/C(=C(C(=N3)/C=C\4/C(=C(C(=O)N4)C=C)C)
    C)CCC(=O)O)CCC(=O)O    		 Biliverdine IX Alpha;
    3-[5-[(3-ethenyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-2-[(~{Z})-[5-[(~{Z})-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
    28372
    IE6
    CHEMBL3330172
    ZINC000095921116    		 2 C14 H16 N4 O2 S2 InChI=1S/C14H16N4O2S2/c1-
    9-8-11-10(4-6-16-14(11)18
    -9)12-2-3-13(21-12)22(19,
    20)17-7-5-15/h2-4,6,8,17H
    ,5,7,15H2,1H3,(H,16,18);
    AETIDEIXYCAWOW-UHFFFAOYSA-N    		 Cc1[nH]c2nccc(c3sc(cc3)[S](=O)(=O)NCCN)c
    2c1; O=S(=O)(c3sc(c1c2c(ncc1)nc(c2)C)cc3
    )NCCN; Cc1cc2c(ccnc2[nH]1)c3ccc(s3)S(=O)
    (=O)NCCN    		 N-(2-aminoethyl)-5-{2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}thiophene-2-sulfonamide
    28373
    IE7    		 4 C21 H19 N7 O2 InChI=1S/C21H19N7O2/c1-26
    -18(16(13-22-26)21(30)27-
    9-5-10-27)20(29)23-15-8-1
    1-28-17(12-15)24-19(25-28
    )14-6-3-2-4-7-14/h2-4,6-8
    ,11-13H,5,9-10H2,1H3,(H,2
    3,29);
    REXMTIADIGLPDL-UHFFFAOYSA-N    		 Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3ccn4nc(nc4c
    3)c5ccccc5; Cn1c(c(cn1)C(=O)N2CCC2)C(=O)
    Nc3ccn4c(c3)nc(n4)c5ccccc5; O=C(N1CCC1)c
    1cnn(C)c1C(=O)Nc1ccn2nc(nc2c1)c1ccccc1    		 4-(azetidine-1-carbonyl)-1-methyl-N-[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide
    28374
    IE8
    CHEMBL3330168
    ZINC000095920830    		 2 C24 H20 N4 O2 InChI=1S/C24H20N4O2/c25-1
    2-22(16-5-2-1-3-6-16)30-1
    8-11-20(23(27-13-18)17-8-
    10-29-15-17)21-14-28-24-1
    9(21)7-4-9-26-24/h1-11,13
    -15,22H,12,25H2,(H,26,28)
    /t22-/m0/s1;
    GQBPIQNQRCHGPJ-QFIPXVFZSA-N    		 c1ccc(cc1)[C@H](CN)Oc2cc(c(nc2)c3ccoc3)c
    4c[nH]c5c4cccn5; NC[C@H](Oc1cnc(c2cocc2)
    c(c1)c3c[nH]c4ncccc34)c5ccccc5; n2cc(OC(
    c1ccccc1)CN)cc(c2c3ccoc3)c5c4cccnc4nc5;
    NC[CH](Oc1cnc(c2cocc2)c(c1)c3c[nH]c4nccc
    c34)c5ccccc5; c1ccc(cc1)C(CN)Oc2cc(c(nc2
    )c3ccoc3)c4c[nH]c5c4cccn5    		 5-[(1R)-2-amino-1-phenylethoxy]-2-(furan-3-yl)-3-{1H-pyrrolo[2,3-b]pyridin-3-yl}pyridine
    28375
    IEA
    CHEMBL1762154
    ZINC000036415490    		 1 C22 H18 F3 N3 O4 S InChI=1S/C22H18F3N3O4S/c1
    -21(2)19(29)28(15-7-9-16(
    10-8-15)33(31,32)22(23,24
    )25)20(30)27(21)13-14-11-
    12-26-18-6-4-3-5-17(14)18
    /h3-12H,13H2,1-2H3;
    WXNMKLZXAKKCON-UHFFFAOYSA-N    		 CC1(C(=O)N(C(=O)N1Cc2ccnc3c2cccc3)c4ccc(
    cc4)S(=O)(=O)C(F)(F)F)C; CC1(C)N(Cc2ccnc
    3ccccc23)C(=O)N(C1=O)c4ccc(cc4)[S](=O)(=
    O)C(F)(F)F    		 5,5-dimethyl-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione
    28376
    IEB    		 4 C18 H18 N6 O InChI=1S/C18H18N6O/c1-12-
    20-17-16(19-11-24(17)3)18
    (21-12)25-10-15-22-14(9-2
    3(15)2)13-7-5-4-6-8-13/h4
    -9,11H,10H2,1-3H3;
    FGJNVAWVKKSKHE-UHFFFAOYSA-N    		 Cn1cc(nc1COc2nc(C)nc3n(C)cnc23)c4ccccc4;
    Cc1nc2c(c(n1)OCc3nc(cn3C)c4ccccc4)ncn2C
    ; Cn1cc(nc1COc1nc(C)nc2c1ncn2C)c1ccccc1    		 2,9-dimethyl-6-[(1-methyl-4-phenyl-1H-imidazol-2-yl)methoxy]-9H-purine
    28377
    IEC
    CHEMBL5405045    		 2 C21 H24 O6 S InChI=1S/C21H24O6S/c1-12(
    13-3-7-15(26-2)8-4-13)14-
    5-9-16(10-6-14)28-21-20(2
    5)19(24)18(23)17(11-22)27
    -21/h3-10,17-25H,1,11H2,2
    H3/t17-,18+,19+,20-,21+/m
    1/s1;
    FXBHOHBIBVREQU-IFLJBQAJSA-N    		 COc1ccc(cc1)C(=C)c2ccc(S[C@@H]3O[C@H](CO
    )[C@H](O)[C@H](O)[C@H]3O)cc2; COc1ccc(cc
    1)C(=C)c2ccc(cc2)S[C@H]3[C@@H]([C@H]([C@
    H]([C@H](O3)CO)O)O)O; COc1ccc(cc1)C(=C)c
    2ccc(S[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O
    )cc2; COc1ccc(cc1)C(=C)c2ccc(cc2)SC3C(C(
    C(C(O3)CO)O)O)O    		 (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[1-(4-methoxyphenyl)ethenyl]phenyl]sulfanyl-oxane-3,4,5-triol;
    Biaryl-thiogalactoside
    28378
    IED    		 1 C20 H17 F3 N4 O2 S InChI=1S/C20H17F3N4O2S/c1
    -19(2)17(28)27(13-3-5-14(
    6-4-13)30-20(21,22)23)18(
    29)26(19)11-12-7-9-24-16-
    15(12)8-10-25-16/h3-10H,1
    1H2,1-2H3,(H,24,25);
    UULKZBGPNGIYOX-UHFFFAOYSA-N    		 CC1(C)N(Cc2ccnc3[nH]ccc23)C(=O)N(C1=O)c4
    ccc(SC(F)(F)F)cc4; CC1(C(=O)N(C(=O)N1Cc2
    ccnc3c2cc[nH]3)c4ccc(cc4)SC(F)(F)F)C    		 5,5-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
    28379
    IEE
    ZINC000012782837    		 1 C12 H13 Cl N4 InChI=1S/C12H13ClN4/c1-8-
    2-4-9(5-3-8)7-15-11-6-10(
    13)16-12(14)17-11/h2-6H,7
    H2,1H3,(H3,14,15,16,17);
    NOJKOTBYOAEOFZ-UHFFFAOYSA-N    		 Cc1ccc(cc1)CNc2cc(nc(n2)N)Cl; Cc1ccc(CNc
    2cc(Cl)nc(N)n2)cc1    		 6-CHLORO-4-N-[(4-METHYLPHENYL)METHYL]PYRIMIDINE- 2,4-DIAMINE
    28380
    IEF    		 0 C16 H32 F O2 P InChI=1S/C16H32FO2P/c1-4-
    5-6-7-8-9-10-11-12-13-14-
    15-20(17,18)19-16(2)3/h4,
    16H,1,5-15H2,2-3H3/t20-/m
    1/s1;
    IHOILKZKSINPCV-HXUWFJFHSA-N    		 CC(C)OP(=O)(CCCCCCCCCCCC=C)F; CC(C)O[P](
    F)(=O)CCCCCCCCCCCC=C; CC(C)O[P@](F)(=O)C
    CCCCCCCCCCC=C; CC(C)O[P@](=O)(CCCCCCCCCC
    CC=C)F; FP(=O)(OC(C)C)CCCCCCCCCCC\C=C    		 propan-2-yl (R)-tridec-12-en-1-ylphosphonofluoridate
    28381
    IEH
    CHEMBL3685539
    ZINC000169701742    		 4 C18 H19 N9 O2 InChI=1S/C18H19N9O2/c1-19
    -18(29)15-13(8-23-27(15)2
    )26-17(28)14-16(24-11-5-2
    0-9-21-6-11)22-7-12(25-14
    )10-3-4-10/h5-10H,3-4H2,1
    -2H3,(H,19,29)(H,22,24)(H
    ,26,28);
    WCFFGYGVMUTILN-UHFFFAOYSA-N    		 CNC(=O)c1n(C)ncc1NC(=O)c2nc(cnc2Nc3cncnc
    3)C4CC4; CNC(=O)c1c(cnn1C)NC(=O)c2c(ncc(
    n2)C3CC3)Nc4cncnc4; O=C(Nc1cnn(C)c1C(=O)
    NC)c1nc(cnc1Nc1cncnc1)C1CC1    		 6-cyclopropyl-N-[1-methyl-5-(methylcarbamoyl)-1H-pyrazol-4-yl]-3-[(pyrimidin-5-yl)amino]pyrazine-2-carboxamide
    28382
    IEI
    CHEMBL5403107    		 2 C53 H62 Br F N8 O6 S InChI=1S/C53H62BrFN8O6S/c
    1-31-45(70-30-57-31)34-13
    -14-35(28-56-47(65)42-27-
    37(64)29-61(42)49(67)46(5
    2(2,3)4)58-50(68)53(55)19
    -20-53)43(26-34)69-24-8-2
    1-60-22-17-32(18-23-60)33
    -15-16-39-41(25-33)62(36-
    9-5-6-10-36)51-59-48(66)4
    4-38(54)11-7-12-40(44)63(
    39)51/h7,11-16,25-26,30,3
    2,36-37,42,46,64H,5-6,8-1
    0,17-24,27-29H2,1-4H3,(H,
    56,65)(H,58,68)/t37-,42+,
    46-/m1/s1;
    YUFHVVATBPCYPQ-BQGOKDIQSA-N    		 Cc1c(scn1)c2ccc(c(c2)OCCCN3CCC(CC3)c4ccc
    5c(c4)N(C6=NC(=O)c7c(cccc7Br)N56)C8CCCC8
    )CNC(=O)[C@@H]9C[C@H](CN9C(=O)[C@H](C(C)
    (C)C)NC(=O)C1(CC1)F)O; Cc1ncsc1c2ccc(CNC
    (=O)[CH]3C[CH](O)CN3C(=O)[CH](NC(=O)C4(F
    )CC4)C(C)(C)C)c(OCCCN5CCC(CC5)c6ccc7N8c9
    cccc(Br)c9C(=O)N=C8N(C%10CCCC%10)c7c6)c2
    ; Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)
    CN3C(=O)[C@@H](NC(=O)C4(F)CC4)C(C)(C)C)c
    (OCCCN5CCC(CC5)c6ccc7N8c9cccc(Br)c9C(=O)
    N=C8N(C%10CCCC%10)c7c6)c2; Cc1c(scn1)c2c
    cc(c(c2)OCCCN3CCC(CC3)c4ccc5c(c4)N(C6=NC
    (=O)c7c(cccc7Br)N56)C8CCCC8)CNC(=O)C9CC(
    CN9C(=O)C(C(C)(C)C)NC(=O)C1(CC1)F)O    		 (2~{S},4~{R})-~{N}-[[2-[3-[4-(4-bromanyl-7-cyclopentyl-5-oxidanylidene-benzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]propoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide;
    (2S,4R)-N-(2-(3-(4-(4-bromo-7-cyclopentyl-5-oxo-5,7-dihydrobenzo[4,5]imidazo[1,2-a]quinazolin-9- yl)piperidin-1-yl)propoxy)-4-(4-methylthiazol-5-yl)benzyl)-1-((S)-2-(1-fluorocyclopropane-1- carboxamido)-3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide
    28383
    IEJ
    CHEMBL176892
    ZINC000002567980    		 8 C7 H9 N O2 S InChI=1S/C7H9NO2S/c1-6-4-
    2-3-5-7(6)11(8,9)10/h2-5H
    ,1H3,(H2,8,9,10);
    YCMLQMDWSXFTIF-UHFFFAOYSA-N    		 Cc1ccccc1S(=O)(=O)N; Cc1ccccc1[S](N)(=O)
    =O; O=S(=O)(N)c1ccccc1C    		 O-TOLUENESULFONAMIDE
    28384
    IEK
    CHEMBL4785735    		 2 C16 H14 N6 O4 InChI=1S/C16H14N6O4/c17-1
    6-21-12-11(14(24)22-16)18
    -7-10(19-12)13(23)20-9(15
    (25)26)6-8-4-2-1-3-5-8/h1
    -5,7,9H,6H2,(H,20,23)(H,2
    5,26)(H3,17,19,21,22,24)/
    t9-/m0/s1;
    AJHMFJMLQDPCOX-VIFPVBQESA-N    		 c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)c2cnc3c(n
    2)N=C(NC3=O)N; NC1=Nc2nc(cnc2C(=O)N1)C(=
    O)N[CH](Cc3ccccc3)C(O)=O; NC1=Nc2nc(cnc2
    C(=O)N1)C(=O)N[C@@H](Cc3ccccc3)C(O)=O; c
    1ccc(cc1)CC(C(=O)O)NC(=O)c2cnc3c(n2)N=C(
    NC3=O)N    		 (2S)-2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]-3-phenyl-propanoic acid;
    (2-amino-4-oxo-3,4-dihydropteridine-7-carbonyl)-D-tyrosine
    28385
    IEL
    CHEMBL7889
    ZINC000001886326    		 0 C8 H17 N3 O2 InChI=1S/C8H17N3O2/c1-6(9
    )11-5-3-2-4-7(10)8(12)13/
    h7H,2-5,10H2,1H3,(H2,9,11
    )(H,12,13)/t7-/m0/s1;
    ONYFNWIHJBLQKE-ZETCQYMHSA-N    		 [H]N=C(C)NCCCCC(C(=O)O)N; O=C(O)C(N)CCCC
    NC(=[N@H])C; [H]/N=C(/C)\NCCCC[C@@H](C(=
    O)O)N; CC(=N)NCCCC[CH](N)C(O)=O; CC(=N)N
    CCCC[C@H](N)C(O)=O    		 N~6~-[(1Z)-ethanimidoyl]-L-lysine
    28386
    IEM
    DB07960
    ZINC000053683307    		 1 C12 H19 N O6 InChI=1S/C12H19NO6/c1-6(2
    )5-18-12-10(13-7(3)14)8(1
    5)4-9(19-12)11(16)17/h4,6
    ,8,10,12,15H,5H2,1-3H3,(H
    ,13,14)(H,16,17)/t8-,10+,
    12+/m0/s1;
    QDVFOADQCFRSSP-MKPLZMMCSA-N    		 CC(C)CO[CH]1OC(=C[CH](O)[CH]1NC(C)=O)C(O
    )=O; C(C1=CC(C(C(OCC(C)C)O1)NC(C)=O)O)(=
    O)O; CC(C)CO[C@@H]1OC(=C[C@H](O)[C@H]1NC
    (C)=O)C(O)=O; CC(C)CO[C@H]1[C@@H]([C@H](
    C=C(O1)C(=O)O)O)NC(=O)C; CC(C)COC1C(C(C=
    C(O1)C(=O)O)O)NC(=O)C    		 2-methylpropyl 2-acetamido-2,4-dideoxy-alpha-L-threo-hex-4-enopyranosiduronic acid;
    5-ACETAMIDO-5,6-DIHYDRO-4-HYDROXY-6-ISOBUTOXY-4H-PYRAN-2-CARBOXYLIC ACID;
    ISOBUTYL ETHER MIMETIC;
    2-methylpropyl 2-acetamido-2,4-dideoxy-alpha-L-threo-hex-4-enosiduronic acid;
    2-methylpropyl 2-acetamido-2,4-dideoxy-L-threo-hex-4-enosiduronic acid;
    2-methylpropyl 2-acetamido-2,4-dideoxy-threo-hex-4-enosiduronic acid
    28387
    IEN    		 1 C21 H18 N8 O InChI=1S/C21H18N8O/c30-21
    (28-19-8-10-25-29(19)18-3
    -1-2-9-24-18)20-17(26-15-
    11-22-13-23-12-15)7-6-16(
    27-20)14-4-5-14/h1-3,6-14
    ,26H,4-5H2,(H,28,30);
    ICLOLUJQHKQENN-UHFFFAOYSA-N    		 O=C(Nc1ccnn1c1ncccc1)c1nc(ccc1Nc1cncnc1)
    C1CC1; c1ccnc(c1)n2c(ccn2)NC(=O)c3c(ccc(
    n3)C4CC4)Nc5cncnc5; O=C(Nc1ccnn1c2ccccn2
    )c3nc(ccc3Nc4cncnc4)C5CC5    		 6-cyclopropyl-N-[1-(pyridin-2-yl)-1H-pyrazol-5-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
    28388
    IEO
    CHEMBL3330171
    ZINC000095920689    		 2 C15 H16 N4 O2 InChI=1S/C15H16N4O2/c16-7
    -9-8-19-14-11(15(17)20)1-
    2-12(13(9)14)21-10-3-5-18
    -6-4-10/h1-2,8,10,18-19H,
    3-6H2,(H2,17,20);
    LJQBAOLMNHGSQC-UHFFFAOYSA-N    		 c1cc(c2c(c[nH]c2c1C(=O)N)C#N)OC3CCNCC3;
    O=C(N)c2ccc(OC1CCNCC1)c3c2ncc3C#N; NC(=O
    )c1ccc(OC2CCNCC2)c3c1[nH]cc3C#N    		 3-cyano-4-(piperidin-4-yloxy)-1H-indole-7-carboxamide
    28389
    IEP    		 6 C47 H85 O19 P3 InChI=1S/C47H85O19P3/c1-3
    -5-7-9-11-13-15-17-19-20-
    22-24-26-28-30-32-34-36-4
    1(49)63-39(37-61-40(48)35
    -33-31-29-27-25-23-21-18-
    16-14-12-10-8-6-4-2)38-62
    -69(59,60)66-45-42(50)43(
    51)46(64-67(53,54)55)47(4
    4(45)52)65-68(56,57)58/h1
    1,13,17,19,22,24,28,30,39
    ,42-47,50-52H,3-10,12,14-
    16,18,20-21,23,25-27,29,3
    1-38H2,1-2H3,(H,59,60)(H2
    ,53,54,55)(H2,56,57,58)/b
    13-11?,19-17+,24-22+,30-2
    8+/t39-,42+,43-,44-,45+,4
    6-,47-/m0/s1;
    CNWINRVXAYPOMW-UWUKCHIJSA-N    		 CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O
    )O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[
    CH](O[P](O)(O)=O)[CH]1O)OC(=O)CCCC=CCC=C
    CC=CCC=CCCCCC; CCCCCCCCCCCCCCCCCC(=O)OCC
    (COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)OP(
    =O)(O)O)O)O)OC(=O)CCCC=CCC=CCC=CCC=CCCCC
    C; CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O
    )(O)O[C@@H]1[C@@H]([C@@H]([C@@H]([C@H]([
    C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)C
    CCC=CCC=CCC=CCC=CCCCCC; CCCCCCCCCCCCCCCC
    CC(=O)OC[C@@H](CO[P](O)(=O)O[C@@H]1[C@H]
    (O)[C@H](O)[C@H](O[P](O)(O)=O)[C@@H](O[P
    ](O)(O)=O)[C@H]1O)OC(=O)CCC\C=C\C/C=C/C/
    C=C/C/C=C\CCCCC    		 [(2~{S})-1-octadecanoyloxy-3-[oxidanyl-[(1~{R},2~{R},3~{S},4~{S},5~{S},6~{S})-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] icosa-5,8,11,14-tetraenoate
    28390
    IEQ
    CHEMBL5192490    		 1 C24 H23 N3 O3 InChI=1S/C24H23N3O3/c1-15
    (2)18-14-21(30-17-9-5-4-6
    -10-17)16(3)13-19(18)25-2
    3(28)22-20-11-7-8-12-27(2
    0)26-24(22)29/h4-15H,1-3H
    3,(H,25,28)(H,26,29);
    JABKJLQKEVJGOT-UHFFFAOYSA-N    		 CC(C)c1cc(Oc2ccccc2)c(C)cc1NC(=O)c3c(O)n
    n4ccccc34; Cc1cc(c(cc1Oc2ccccc2)C(C)C)NC
    (=O)c3c4ccccn4nc3O    		 ~{N}-(5-methyl-4-phenoxy-2-propan-2-yl-phenyl)-2-oxidanyl-pyrazolo[1,5-a]pyridine-3-carboxamide
    28391
    IER
    CHEMBL3037913    		 8 C28 H26 F N5 O2 InChI=1S/C28H26FN5O2/c1-3
    -36-21-13-20(16-7-5-4-6-8
    -16)32-23-18(21)9-10-19(2
    2(23)29)24-25-26(30)31-11
    -12-34(25)27(33-24)17-14-
    28(2,35)15-17/h4-13,17,35
    H,3,14-15H2,1-2H3,(H2,30,
    31)/t17-,28+;
    TVXAIWDTRFFVCZ-OOTKOPMESA-N    		 CCOc1cc(nc2c1ccc(c2F)c3c4c(nccn4c(n3)C5C
    C(C5)(C)O)N)c6ccccc6; CCOc1cc(nc2c(F)c(c
    cc12)c3nc([C@@H]4C[C@](C)(O)C4)n5ccnc(N)
    c35)c6ccccc6; CCOc1cc(nc2c(F)c(ccc12)c3n
    c([CH]4C[C](C)(O)C4)n5ccnc(N)c35)c6ccccc
    6    		 3-[8-azanyl-1-(4-ethoxy-8-fluoranyl-2-phenyl-quinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-1-methyl-cyclobutan-1-ol;
    A156
    28392
    IES
    CHEMBL3220922
    ZINC000169324311    		 1 C30 H40 N4 O6 InChI=1S/C30H40N4O6/c1-19
    (2)40-30(38)32-26-17-20(3
    )34(21(4)35)27-16-13-23(1
    8-25(26)27)22-11-14-24(15
    -12-22)31-28(36)9-7-5-6-8
    -10-29(37)33-39/h11-16,18
    -20,26,39H,5-10,17H2,1-4H
    3,(H,31,36)(H,32,38)(H,33
    ,37)/t20-,26+/m0/s1;
    JLNZMTDBARFXJN-RXFWQSSRSA-N    		 CC1CC(c2cc(ccc2N1C(=O)C)c3ccc(cc3)NC(=O)
    CCCCCCC(=O)NO)NC(=O)OC(C)C; CC(C)OC(=O)N
    [C@@H]1C[C@H](C)N(C(C)=O)c2ccc(cc12)c3cc
    c(NC(=O)CCCCCCC(=O)NO)cc3; O=C(NO)CCCCCC
    C(=O)Nc3ccc(c1ccc2c(c1)C(NC(=O)OC(C)C)CC
    (N2C(=O)C)C)cc3; CC(C)OC(=O)N[CH]1C[CH](
    C)N(C(C)=O)c2ccc(cc12)c3ccc(NC(=O)CCCCCC
    C(=O)NO)cc3; C[C@H]1C[C@H](c2cc(ccc2N1C(
    =O)C)c3ccc(cc3)NC(=O)CCCCCCC(=O)NO)NC(=O
    )OC(C)C    		 propan-2-yl N-[(2S,4R)-1-ethanoyl-2-methyl-6-[4-[[8-(oxidanylamino)-8-oxidanylidene-octanoyl]amino]phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
    28393
    IET
    CHEMBL303457
    DB07961
    ZINC000018430815    		 1 C16 H12 Cl2 N4 S InChI=1S/C16H12Cl2N4S/c17
    -13-2-1-3-14(18)12(13)8-1
    5(20)22-16(23)21-11-6-4-1
    0(9-19)5-7-11/h1-7H,8H2,(
    H3,20,21,22,23);
    NWKJBFSBEAMDBE-UHFFFAOYSA-N    		 Clc1cccc(Cl)c1CC(=N)NC(=S)Nc2ccc(cc2)C#N
    ; c1cc(c(c(c1)Cl)CC(=N)NC(=S)Nc2ccc(cc2)
    C#N)Cl; Clc1cccc(Cl)c1CC(=[N@H])NC(=S)Nc
    2ccc(C#N)cc2    		 1-(4-CYANO-PHENYL)-3-[2-(2,6-DICHLORO-PHENYL)-1-IMINO-ETHYL]-THIOUREA
    28394
    IEU    		 4 C23 H22 Cl N5 O2 InChI=1S/C23H22ClN5O2/c1-
    28-14-20(16-5-3-2-4-6-16)
    25-21(28)15-31-23-26-19-8
    -7-17(24)13-18(19)22(27-2
    3)29-9-11-30-12-10-29/h2-
    8,13-14H,9-12,15H2,1H3;
    KKBDXIIVHVQEDV-UHFFFAOYSA-N    		 Cn1cc(nc1COc2nc3ccc(Cl)cc3c(n2)N4CCOCC4)
    c5ccccc5; Cn1cc(nc1COc1nc(N2CCOCC2)c2cc(
    Cl)ccc2n1)c1ccccc1; Cn1cc(nc1COc2nc3ccc(
    cc3c(n2)N4CCOCC4)Cl)c5ccccc5    		 6-chloro-2-{[(4S)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl]methoxy}-4-(morpholin-4-yl)quinazoline
    28395
    IEV    		 1 C21 H25 N O6 S2 InChI=1S/C21H25NO6S2/c23-
    11-15-17(24)18(25)19(26)2
    1(28-15)30-14-8-6-13(7-9-
    14)22-20(27)16(29)10-12-4
    -2-1-3-5-12/h1-9,15-19,21
    ,23-26,29H,10-11H2,(H,22,
    27)/t15-,16-,17+,18+,19-,
    21+/m1/s1;
    HPCWXOFHBXEOLS-SPGUCQGKSA-N    		 c1ccc(cc1)CC(C(=O)Nc2ccc(cc2)SC3C(C(C(C(
    O3)CO)O)O)O)S; OC[C@H]1O[C@@H](Sc2ccc(NC
    (=O)[C@H](S)Cc3ccccc3)cc2)[C@H](O)[C@@H]
    (O)[C@H]1O; OC[CH]1O[CH](Sc2ccc(NC(=O)[C
    H](S)Cc3ccccc3)cc2)[CH](O)[CH](O)[CH]1O;
    c1ccc(cc1)C[C@H](C(=O)Nc2ccc(cc2)S[C@H]
    3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)S    		 (2~{R})-~{N}-[4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanylphenyl]-3-phenyl-2-sulfanyl-propanamide
    28396
    IEW
    CHEMBL4785735    		 1 C16 H14 N6 O4 InChI=1S/C16H14N6O4/c17-1
    6-21-12-11(14(24)22-16)18
    -7-10(19-12)13(23)20-9(15
    (25)26)6-8-4-2-1-3-5-8/h1
    -5,7,9H,6H2,(H,20,23)(H,2
    5,26)(H3,17,19,21,22,24);
    AJHMFJMLQDPCOX-UHFFFAOYSA-N    		 c1ccc(cc1)C[C@H](C(=O)O)NC(=O)c2cnc3c(n2
    )N=C(NC3=O)N; NC1=Nc2nc(cnc2C(=O)N1)C(=O
    )NC(Cc3ccccc3)C(O)=O; c1ccc(cc1)CC(C(=O)
    O)NC(=O)c2cnc3c(n2)N=C(NC3=O)N    		 (2R)-2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]-3-phenyl-propanoic acid;
    (2-amino-4-oxo-3,4-dihydropteridine-7-carbonyl)-D-phenylalanine
    28397
    IEX    		 4 C26 H22 N4 InChI=1S/C26H22N4/c1-19-2
    2(28-24-15-9-8-14-23(24)2
    7-19)16-17-26-29-25(20-10
    -4-2-5-11-20)18-30(26)21-
    12-6-3-7-13-21/h2-15,18H,
    16-17H2,1H3;
    SFTYFZCRCKRNOL-UHFFFAOYSA-N    		 Cc1c(nc2ccccc2n1)CCc3nc(cn3c4ccccc4)c5cc
    ccc5; Cc1nc2ccccc2nc1CCc1nc(cn1c1ccccc1)
    c1ccccc1; Cc1nc2ccccc2nc1CCc3nc(cn3c4ccc
    cc4)c5ccccc5    		 2-[2-(1,4-diphenyl-1H-imidazol-2-yl)ethyl]-3-methylquinoxaline
    28398
    IEY    		 0 C17 H16 N4 O4 InChI=1S/C17H16N4O4/c22-1
    3-4-1-11(2-5-13)7-14-17(2
    5)21(9-16(23)24)15(20-14)
    6-3-12-8-18-10-19-12/h1-6
    ,8,10,14,22H,7,9H2,(H,18,
    19)(H,23,24)/b6-3+/t14-/m
    0/s1;
    SKHDCKUWLQWJON-ZRFDWSJLSA-N    		 c1cc(ccc1CC2C(=O)N(C(=N2)C=Cc3c[nH]cn3)C
    C(=O)O)O; OC(=O)CN1C(=O)[C@H](Cc2ccc(O)c
    c2)N=C1\C=C\c3c[nH]cn3; OC(=O)CN1C(=O)[C
    H](Cc2ccc(O)cc2)N=C1C=Cc3c[nH]cn3; c1cc(
    ccc1CC2C(=O)N(C(=N2)/C=C/c3c[nH]cn3)CC(=
    O)O)O; O=C(O)Cn2c(O)c(nc2\C=C\c1ncnc1)Cc
    3ccc(O)cc3    		 {5-hydroxy-4-(4-hydroxybenzyl)-2-[(E)-2-(1H-imidazol-4-yl)ethenyl]-1H-imidazol-1-yl}acetic acid;
    CHROMOPHORE (HIS-TYR-GLY)
    28399
    IEZ    		 2 C16 H13 F N6 O4 InChI=1S/C16H13FN6O4/c17-
    8-3-1-7(2-4-8)5-9(15(26)2
    7)21-13(24)10-6-19-11-12(
    20-10)22-16(18)23-14(11)2
    5/h1-4,6,9H,5H2,(H,21,24)
    (H,26,27)(H3,18,20,22,23,
    25)/t9-/m0/s1;
    AGGHEPSDSCKUEM-VIFPVBQESA-N    		 NC1=Nc2nc(cnc2C(=O)N1)C(=O)N[C@@H](Cc3cc
    c(F)cc3)C(O)=O; c1cc(ccc1C[C@@H](C(=O)O)
    NC(=O)c2cnc3c(n2)N=C(NC3=O)N)F; c1cc(ccc
    1CC(C(=O)O)NC(=O)c2cnc3c(n2)N=C(NC3=O)N)
    F; NC1=Nc2nc(cnc2C(=O)N1)C(=O)N[CH](Cc3c
    cc(F)cc3)C(O)=O    		 (2S)-2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]-3-(4-fluorophenyl)propanoic acid;
    (S)-2-(2-amino-4-oxo-3,4-dihydropteridine-7-carboxamido)-3-(4-fluorophenyl)propanoic acid
    28400
    IF1    		 3 C17 H18 F5 N2 O7 P InChI=1S/C17H18F5N2O7P/c1
    -7-14(25)11(9(4-23-7)6-31
    -32(28,29)30)5-24-12-3-8(
    16(26)27)2-10(12)13(15(18
    )19)17(20,21)22/h4-5,8,10
    ,12,25H,2-3,6H2,1H3,(H,26
    ,27)(H2,28,29,30)/b24-5+/
    t8-,10+,12-/m0/s1;
    NXIZEOJYEPCEAL-UJKLFKHKSA-N    		 Cc1ncc(CO[P](O)(O)=O)c(C=N[CH]2C[CH](C[C
    H]2C(=C(F)F)C(F)(F)F)C(O)=O)c1O; C(C2CC(
    N=[C@H]c1c(c(ncc1COP(=O)(O)O)C)O)C(C2)C(
    /C(F)(F)F)=C(/F)F)(O)=O; Cc1c(c(c(cn1)CO
    P(=O)(O)O)/C=N/C2C[C@H](C[C@H]2C(=C(F)F)
    C(F)(F)F)C(=O)O)O; Cc1ncc(CO[P](O)(O)=O)
    c(C=N[C@H]2C[C@H](C[C@H]2C(=C(F)F)C(F)(F
    )F)C(O)=O)c1O; Cc1c(c(c(cn1)COP(=O)(O)O)
    C=NC2CC(CC2C(=C(F)F)C(F)(F)F)C(=O)O)O    		 (1S,3S,4S)-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-4-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)cyclopentane-1-carboxylic acid
    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).