SEQ2FUN

BioLiP

Search Ligand

Ligand ID    Formula    InChI    InChIKey    SMILES    Ligand name     

Browse Ligand

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

    • << < 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 > >>
    Go to page
    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    18201
    A9N
    ZINC000095921146    		 2 C15 H16 N2 O3 S InChI=1S/C15H16N2O3S/c1-9
    -4-5-12(15-10(2)16-20-11(
    15)3)8-14(9)21(18,19)17-1
    3-6-7-13/h4-8,13,17H,1-3H
    3;
    JZWYJVCNMUUCMM-UHFFFAOYSA-N    		 Cc1ccc(cc1S(=O)(=O)NC2C=C2)c3c(noc3C)C;
    O=S(=O)(c2cc(c1c(onc1C)C)ccc2C)NC3C=C3;
    Cc1onc(C)c1c2ccc(C)c(c2)[S](=O)(=O)NC3C=
    C3    		 N-CYCLOPROP-2-EN-1-YL-5-(3,5-DIMETHYL-1,2-OXAZOL-4-YL)-2-METHYL-BENZENESULFONAMIDE
    18202
    A9O    		 3 C12 H13 N O InChI=1S/C12H13NO/c1-3-11
    -12(9(2)13-14-11)10-7-5-4
    -6-8-10/h4-8H,3H2,1-2H3;
    RWCFZRPXMBQSOA-UHFFFAOYSA-N    		 CCc1onc(C)c1c2ccccc2; CCc1c(c(no1)C)c2cc
    ccc2; n2oc(c(c1ccccc1)c2C)CC    		 5-ETHYL-3-METHYL-4-PHENYL-1,2-OXAZOLE
    18203
    A9P
    CHEMBL1828979
    ZINC000033836256    		 3 C11 H11 N O InChI=1S/C11H11NO/c1-8-11
    (9(2)13-12-8)10-6-4-3-5-7
    -10/h3-7H,1-2H3;
    BHAXDAUULXCVEK-UHFFFAOYSA-N    		 Cc1onc(C)c1c2ccccc2; n2oc(c(c1ccccc1)c2C
    )C; Cc1c(c(on1)C)c2ccccc2    		 3,5 DIMETHYL-4-PHENYL-1,2-OXAZOLE
    18204
    A9Q
    CHEMBL4076982    		 2 C18 H21 N3 O7 S InChI=1S/C18H21N3O7S/c1-2
    5-13-4-5-15(26-2)12(6-13)
    10-21-9-11-7-16(27-3)17(2
    8-29(19,23)24)8-14(11)20-
    18(21)22/h4-8H,9-10H2,1-3
    H3,(H,20,22)(H2,19,23,24);
    WJGQGBUMUIXTOY-UHFFFAOYSA-N    		 COc1ccc(c(c1)CN2Cc3cc(c(cc3NC2=O)OS(=O)(
    =O)N)OC)OC; COc1ccc(OC)c(CN2Cc3cc(OC)c(O
    [S](N)(=O)=O)cc3NC2=O)c1    		 3-(2,5-Dimethoxybenzyl)-7-sulfamoyloxy-6-methoxy-3,4-dihydroquinazolin-2(1H)-one
    18205
    A9R    		 1 C17 H15 N5 O InChI=1S/C17H15N5O/c1-21-
    10-12(8-20-21)13-11-22-15
    (14-5-3-4-6-18-14)9-19-17
    (22)7-16(13)23-2/h3-11H,1
    -2H3;
    QKGWUZMVBVLWES-UHFFFAOYSA-N    		 Cn1cc(cn1)c2cn3c(cc2OC)ncc3c4ccccn4; n1c
    c(cn1C)c2cn3c(cnc3cc2OC)c4ncccc4; COc1cc
    2ncc(n2cc1c3cnn(C)c3)c4ccccn4    		 7-methoxy-6-(1-methyl-1H-pyrazol-4-yl)-3-(pyridin-2-yl)imidazo[1,2-a]pyridine
    18206
    A9S
    ZINC000004492869    		 4 C15 H20 O4 InChI=1S/C15H20O4/c1-10(7
    -13(17)18)5-6-15(19)11(2)
    8-12(16)9-14(15,3)4/h5-8,
    19H,9H2,1-4H3,(H,17,18)/b
    6-5+,10-7-/t15-/m0/s1;
    JLIDBLDQVAYHNE-QHFMCZIYSA-N    		 CC1=CC(=O)CC([C@@]1(/C=C/C(=C\C(=O)O)/C)
    O)(C)C; O=C(O)\C=C(/C=C/C1(O)C(=CC(=O)CC
    1(C)C)C)C; CC1=CC(=O)CC(C1(C=CC(=CC(=O)O
    )C)O)(C)C; CC(C=C[C]1(O)C(=CC(=O)CC1(C)C
    )C)=CC(O)=O; CC(/C=C/[C@]1(O)C(=CC(=O)CC
    1(C)C)C)=C/C(O)=O    		 (2Z,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
    18207
    A9T
    CHEMBL251170
    ZINC000028960706    		 1 C27 H27 Cl N4 O2 InChI=1S/C27H27ClN4O2/c28
    -22-6-1-18(2-7-22)16-32-1
    3-11-19(12-14-32)17-34-23
    -8-3-20(4-9-23)27-30-24-1
    0-5-21(26(29)33)15-25(24)
    31-27/h1-10,15,19H,11-14,
    16-17H2,(H2,29,33)(H,30,3
    1);
    LKKIDFQBVDANKO-UHFFFAOYSA-N    		 c1cc(ccc1CN2CCC(CC2)COc3ccc(cc3)c4[nH]c5
    ccc(cc5n4)C(=O)N)Cl; O=C(N)c1cc2nc(nc2cc
    1)c5ccc(OCC4CCN(Cc3ccc(Cl)cc3)CC4)cc5; N
    C(=O)c1ccc2[nH]c(nc2c1)c3ccc(OCC4CCN(CC4
    )Cc5ccc(Cl)cc5)cc3    		 2-(4-{[1-(4-CHLOROBENZYL)PIPERIDIN-4-YL]METHOXY}PHENYL)-1H-BENZIMIDAZOLE-5-CARBOXAMIDE
    18208
    A9U
    CHEMBL249959
    ZINC000028960614    		 1 C27 H28 N4 O2 InChI=1S/C27H28N4O2/c28-2
    6(32)22-8-11-24-25(16-22)
    30-27(29-24)21-6-9-23(10-
    7-21)33-18-20-12-14-31(15
    -13-20)17-19-4-2-1-3-5-19
    /h1-11,16,20H,12-15,17-18
    H2,(H2,28,32)(H,29,30);
    LTUJRTNXSJGLBT-UHFFFAOYSA-N    		 NC(=O)c1ccc2nc([nH]c2c1)c3ccc(OCC4CCN(CC
    4)Cc5ccccc5)cc3; O=C(N)c1ccc2nc(nc2c1)c5
    ccc(OCC4CCN(Cc3ccccc3)CC4)cc5; c1ccc(cc1
    )CN2CCC(CC2)COc3ccc(cc3)c4[nH]c5cc(ccc5n
    4)C(=O)N    		 2-{4-[(1-BENZYLPIPERIDIN-4-YL)METHOXY]PHENYL}-1H-BENZIMIDAZOLE-6-CARBOXAMIDE
    18209
    A9V
    ZINC000230507504    		 2 C16 H24 O3 InChI=1S/C16H24O3/c17-10-
    9-16(18)14-7-4-8-15(11-14
    )19-12-13-5-2-1-3-6-13/h4
    ,7-8,11,13,16-18H,1-3,5-6
    ,9-10,12H2/t16-/m1/s1;
    JEPZJYPEDPLQFU-MRXNPFEDSA-N    		 OCC[C@@H](O)c1cccc(OCC2CCCCC2)c1; c1cc(c
    c(c1)OCC2CCCCC2)[C@@H](CCO)O; OCC[CH](O)
    c1cccc(OCC2CCCCC2)c1; OC(c1cccc(c1)OCC2C
    CCCC2)CCO; c1cc(cc(c1)OCC2CCCCC2)C(CCO)O    		 (1R)-1-[3-(cyclohexylmethoxy)phenyl]propane-1,3-diol
    18210
    A9W    		 1 C14 H15 Cl N O InChI=1S/C14H14ClNO/c1-9-
    2-5-14(17)12(6-9)11-4-3-1
    0(8-16)7-13(11)15/h2-7,17
    H,8,16H2,1H3/p+1;
    NVQGRPSPOJZMIF-UHFFFAOYSA-O    		 Cc1ccc(O)c(c1)c2ccc(C[NH3+])cc2Cl; Cc1cc
    c(c(c1)c2ccc(cc2Cl)C[NH3+])O    		 [3-chloranyl-4-(5-methyl-2-oxidanyl-phenyl)phenyl]methylazanium
    18211
    A9X
    CHEMBL5219485    		 1 C16 H18 O5 Se InChI=1S/C16H18O5Se/c1-4-
    9(16(18)19)5-11(17)15-7-1
    0-6-12(20-2)13(21-3)8-14(
    10)22-15/h6-9H,4-5H2,1-3H
    3,(H,18,19)/t9-/m1/s1;
    BWQHPFYQJHFPHN-SECBINFHSA-N    		 CC[CH](CC(=O)c1[se]c2cc(OC)c(OC)cc2c1)C(
    O)=O; CC[C@H](CC(=O)c1[se]c2cc(OC)c(OC)c
    c2c1)C(O)=O; CCC(CC(=O)c1cc2cc(c(cc2[se]
    1)OC)OC)C(=O)O; CC[C@H](CC(=O)c1cc2cc(c(
    cc2[se]1)OC)OC)C(=O)O    		 (2R)-4-(5,6-dimethoxy-1-benzoselenophen-2-yl)-2-ethyl-4-oxidanylidene-butanoic acid
    18212
    A9Y
    ZINC000100287280    		 1 C19 H14 N4 O3 InChI=1S/C19H14N4O3/c1-10
    -15(16-11-6-2-3-7-12(11)1
    8(25)26-16)17(24)23(22-10
    )19-20-13-8-4-5-9-14(13)2
    1-19/h2-9,16,24H,1H3,(H,2
    0,21)/t16-/m1/s1;
    JRMYHMGBFVARON-MRXNPFEDSA-N    		 Cc1c(c(n(n1)c2[nH]c3ccccc3n2)O)[C@H]4c5c
    cccc5C(=O)O4; c1c2c(ccc1)C(OC2=O)c3c(C)n
    n(c3O)c5nc4ccccc4n5; Cc1nn(c(O)c1[CH]2OC
    (=O)c3ccccc23)c4[nH]c5ccccc5n4; Cc1c(c(n
    (n1)c2[nH]c3ccccc3n2)O)C4c5ccccc5C(=O)O4
    ; Cc1nn(c(O)c1[C@@H]2OC(=O)c3ccccc23)c4[
    nH]c5ccccc5n4    		 (3R)-3-[1-(1H-benzimidazol-2-yl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl]-2-benzofuran-1(3H)-one
    18213
    A9Z
    ZINC000098208640    		 0 C14 H19 N8 O6 P InChI=1S/C14H19N8O6P/c1-2
    -7-3-22(20-19-7)10-11(23)
    8(4-27-29(24,25)26)28-14(
    10)21-6-18-9-12(15)16-5-1
    7-13(9)21/h3,5-6,8,10-11,
    14,23H,2,4H2,1H3,(H2,15,1
    6,17)(H2,24,25,26)/t8-,10
    -,11-,14-/m1/s1;
    TWWQOUJMYDQJOB-IDTAVKCVSA-N    		 CCc1cn(nn1)C2C(C(OC2n3cnc4c3ncnc4N)COP(=
    O)(O)O)O; O=P(O)(O)OCC4OC(n2cnc1c(ncnc12
    )N)C(n3nnc(c3)CC)C4O; CCc1cn(nn1)[C@@H]2
    [C@@H]([C@H](O[C@H]2n3cnc4c3ncnc4N)COP(=
    O)(O)O)O; CCc1cn(nn1)[CH]2[CH](O)[CH](CO
    [P](O)(O)=O)O[CH]2n3cnc4c(N)ncnc34; CCc1
    cn(nn1)[C@@H]2[C@H](O)[C@@H](CO[P](O)(O)
    =O)O[C@H]2n3cnc4c(N)ncnc34    		 2'-deoxy-2'-(4-ethyl-1H-1,2,3-triazol-1-yl)adenosine 5'-(dihydrogen phosphate)
    18214
    AA    		 6 C13 H11 N2 InChI=1S/C13H10N2/c14-13-
    9-5-1-3-7-11(9)15-12-8-4-
    2-6-10(12)13/h1-8H,(H2,14
    ,15)/p+1;
    XJGFWWJLMVZSIG-UHFFFAOYSA-O    		 Nc1c2ccccc2[nH+]c3ccccc13; c1ccc2c(c1)c(
    c3ccccc3[nH+]2)N    		 9-AMINOACRIDINE
    18215
    AA0
    CHEMBL2031219
    ZINC000084669763    		 1 C30 H33 N7 O3 InChI=1S/C30H33N7O3/c1-21
    -3-4-23(33-29(38)22-7-8-3
    1-28(17-22)36-13-15-40-16
    -14-36)18-27(21)37-20-32-
    26-6-5-24(19-25(26)30(37)
    39)35-11-9-34(2)10-12-35/
    h3-8,17-20H,9-16H2,1-2H3,
    (H,33,38);
    BLSPWFIREKMTOA-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(NC(
    =O)c5ccnc(c5)N6CCOCC6)ccc4C; O=C2c6cc(N1
    CCN(C)CC1)ccc6N=CN2c3c(ccc(c3)NC(=O)c4cc
    (ncc4)N5CCOCC5)C; Cc1ccc(cc1N2C=Nc3ccc(c
    c3C2=O)N4CCN(CC4)C)NC(=O)c5ccnc(c5)N6CCO
    CC6    		 N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxidanylidene-quinazolin-3-yl]phenyl]-2-morpholin-4-yl-pyridine-4-carboxamide
    18216
    AA1
    ZINC000058638546    		 0 C8 H14 N2 O5 InChI=1S/C8H14N2O5/c1-2-1
    5-8(14)4-3-6(11)10(9)5-7(
    12)13/h2-5,9H2,1H3,(H,12,
    13);
    HLIXWPZILNATCE-UHFFFAOYSA-N    		 O=C(N(N)CC(=O)O)CCC(=O)OCC; CCOC(=O)CCC(
    =O)N(N)CC(O)=O; CCOC(=O)CCC(=O)N(CC(=O)O
    )N    		 [1-(4-ETHOXY-4-OXOBUTANOYL)HYDRAZINO]ACETIC ACID
    18217
    AA2
    CHEMBL233209
    DB02491
    ZINC000012502169    		 1 C25 H30 Cl N5 O InChI=1S/C25H30ClN5O/c1-2
    5(2,27)20-7-5-19(6-8-20)2
    3-22(26)17-28-24(30-23)29
    -21-9-3-18(4-10-21)11-12-
    31-13-15-32-16-14-31/h3-1
    0,17H,11-16,27H2,1-2H3,(H
    ,28,29,30);
    CJSSYVIHFXDFFC-UHFFFAOYSA-N    		 CC(C)(c1ccc(cc1)c2c(cnc(n2)Nc3ccc(cc3)CC
    N4CCOCC4)Cl)N; CC(C)(N)c1ccc(cc1)c2nc(Nc
    3ccc(CCN4CCOCC4)cc3)ncc2Cl; Clc1c(nc(nc1
    )Nc2ccc(cc2)CCN3CCOCC3)c4ccc(cc4)C(N)(C)
    C    		 4-ARYL-2-PHENYLAMINO PYRIMIDINE;
    4-[4-(1-AMINO-1-METHYLETHYL)PHENYL]-5-CHLORO-N-[4-(2-MORPHOLIN-4-YLETHYL)PHENYL]PYRIMIDIN-2-AMINE
    18218
    AA3
    CHEMBL553426
    DB04454    		 0 C4 H9 N O2 InChI=1S/C4H9NO2/c1-2-3(5
    )4(6)7/h3H,2,5H2,1H3,(H,6
    ,7)/t3-/m1/s1;
    QWCKQJZIFLGMSD-GSVOUGTGSA-N    		 CCC(C(=O)O)N; CC[CH](N)C(O)=O; CC[C@@H](
    N)C(O)=O; O=C(O)C(N)CC    		 2-AMINOBUTYRIC ACID
    18219
    AA4
    CHEMBL495224
    DB03105
    ZINC000001571334    		 0 C5 H11 N O3 InChI=1S/C5H11NO3/c6-4(5(
    8)9)2-1-3-7/h4,7H,1-3,6H2
    ,(H,8,9)/t4-/m0/s1;
    CZWARROQQFCFJB-BYPYZUCNSA-N    		 N[CH](CCCO)C(O)=O; N[C@@H](CCCO)C(O)=O;
    C(CC(C(=O)O)N)CO; C(C[C@@H](C(=O)O)N)CO;
    O=C(O)C(N)CCCO    		 2-AMINO-5-HYDROXYPENTANOIC ACID
    18220
    AA5
    ZINC000033360256    		 15 C13 H19 N2 O7 P S InChI=1S/C13H19N2O7PS/c1-
    8-12(16)10(6-15-11(13(17)
    18)3-4-24-2)9(5-14-8)7-22
    -23(19,20)21/h5-6,11,16H,
    3-4,7H2,1-2H3,(H,17,18)(H
    2,19,20,21)/b15-6+/t11-/m
    0/s1;
    HPCOPQVFKQIVQF-DMSFABOWSA-N    		 CSCC[CH](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)
    C(O)=O; O=C(O)C(/N=C/c1c(cnc(c1O)C)COP(=
    O)(O)O)CCSC; Cc1c(c(c(cn1)COP(=O)(O)O)C=
    NC(CCSC)C(=O)O)O; Cc1c(c(c(cn1)COP(=O)(O
    )O)C=N[C@@H](CCSC)C(=O)O)O; CSCC[C@H](N=
    Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O    		 N-[(3-HYDROXY-2-METHYL-5-{[(TRIHYDROXYPHOSPHORANYL)OXY]METHYL}PYRIDIN-4-YL)METHYLENE]METHIONINE
    18221
    AA6
    ZINC000006452437    		 0 C11 H16 N2 O5 InChI=1S/C11H16N2O5/c1-12
    -8(11(17)18)2-6-3-9(15)10
    (16)4-7(6)13-5-14/h3-4,8,
    12-16H,2,5H2,1H3,(H,17,18
    )/t8-/m0/s1;
    HMZMIBPZIFJSLM-QMMMGPOBSA-N    		 CN[C@@H](Cc1cc(c(cc1NCO)O)O)C(=O)O; CN[C
    H](Cc1cc(O)c(O)cc1NCO)C(O)=O; O=C(O)C(NC
    )Cc1c(cc(O)c(O)c1)NCO; CNC(Cc1cc(c(cc1NC
    O)O)O)C(=O)O; CN[C@@H](Cc1cc(O)c(O)cc1NC
    O)C(O)=O    		 3-[4,5-DIHYDROXY-2-2-(2-HYDROXYETHYLAMINO)-PHENYL]-2-METHYLAMINO-PROPIONIC ACID
    18222
    AA7
    CHEMBL32823
    ZINC000001893945    		 2 C33 H40 N4 InChI=1S/C33H40N4/c1(2-12
    -22-34-32-24-14-4-8-18-28
    (24)36-29-19-9-5-15-25(29
    )32)3-13-23-35-33-26-16-6
    -10-20-30(26)37-31-21-11-
    7-17-27(31)33/h4,6,8,10,1
    4,16,18,20H,1-3,5,7,9,11-
    13,15,17,19,21-23H2,(H,34
    ,36)(H,35,37);
    ITZOKHKOFJOBFS-UHFFFAOYSA-N    		 n2c1c(cccc1)c(c3c2CCCC3)NCCCCCCCNc4c6c(n
    c5c4CCCC5)cccc6; c1ccc2c(c1)c(c3c(n2)CCC
    C3)NCCCCCCCNc4c5ccccc5nc6c4CCCC6; C(CCCN
    c1c2CCCCc2nc3ccccc13)CCCNc4c5CCCCc5nc6cc
    ccc46    		 N,N'-DI-1,2,3,4-TETRAHYDROACRIDIN-9-YLHEPTANE-1,7-DIAMINE
    18223
    AA8
    ZINC000098208641    		 1 C31 H48 O7 InChI=1S/C31H48O7/c1-20(1
    6-22(3)14-15-27(32)12-9-1
    3-28(33)34)10-8-11-21(2)1
    7-24(5)30(37)26(7)31(38)2
    5(6)18-23(4)19-29(35)36/h
    8,11,14-17,19-20,24-27,31
    -32,38H,9-10,12-13,18H2,1
    -7H3,(H,33,34)(H,35,36)/b
    11-8+,15-14+,21-17+,22-16
    -,23-19+/t20-,24-,25+,26-
    ,27-,31-/m1/s1;
    ZSPXGPFQNYXKDF-UGWUFEAHSA-N    		 CC(CC=CC(=CC(C)C(=O)C(C)C(C(C)CC(=CC(=O)
    O)C)O)C)C=C(C)C=CC(CCCC(=O)O)O; O=C(O)CC
    CC(O)/C=C/C(=C\C(C)C/C=C/C(=C/C(C(=O)C(C
    )C(O)C(C)CC(=C\C(=O)O)\C)C)C)C; C[C@H](C
    /C=C/C(=C/[C@@H](C)C(=O)[C@@H](C)[C@@H](
    [C@@H](C)C/C(=C/C(=O)O)/C)O)/C)/C=C(/C)\
    C=C\[C@@H](CCCC(=O)O)O; C[C@H](C/C=C/C(C
    )=C/[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H
    ](C)CC(/C)=C/C(O)=O)\C=C(C)/C=C/[C@H](O)
    CCCC(O)=O; C[CH](CC=CC(C)=C[CH](C)C(=O)[
    CH](C)[CH](O)[CH](C)CC(C)=CC(O)=O)C=C(C)
    C=C[CH](O)CCCC(O)=O    		 Anguinomycin A, bound form
    18224
    AA9
    CHEMBL1210359
    ZINC000003987493    		 1 C35 H47 N5 O5 S InChI=1S/C35H47N5O5S/c1-4
    -36-29-21-27(22-31(23-29)
    40(46(3,44)45)30-18-12-7-
    13-19-30)35(43)39-32(20-2
    6-14-8-5-9-15-26)33(41)24
    -37-25(2)34(42)38-28-16-1
    0-6-11-17-28/h5,7-9,12-15
    ,18-19,21-23,25,28,32-33,
    36-37,41H,4,6,10-11,16-17
    ,20,24H2,1-3H3,(H,38,42)(
    H,39,43)/t25-,32-,33+/m0/
    s1;
    SMMANAWVXZZNER-DZMJNENTSA-N    		 CCNc1cc(cc(c1)N(c2ccccc2)S(=O)(=O)C)C(=O
    )NC(Cc3ccccc3)C(CNC(C)C(=O)NC4CCCCC4)O;
    CCNc1cc(cc(c1)N(c2ccccc2)S(=O)(=O)C)C(=O
    )N[C@@H](Cc3ccccc3)[C@@H](CN[C@@H](C)C(=
    O)NC4CCCCC4)O; CCNc1cc(cc(c1)C(=O)N[C@@H
    ](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC3C
    CCCC3)N(c4ccccc4)[S](C)(=O)=O; CCNc1cc(c
    c(c1)C(=O)N[CH](Cc2ccccc2)[CH](O)CN[CH](
    C)C(=O)NC3CCCCC3)N(c4ccccc4)[S](C)(=O)=O
    ; O=C(NC1CCCCC1)C(NCC(O)C(NC(=O)c3cc(NCC
    )cc(N(c2ccccc2)S(=O)(=O)C)c3)Cc4ccccc4)C    		 N-((1S,2R)-3-(((1S)-2-(CYCLOHEXYLAMINO)-1--METHYL-2-OXOETHYL)AMINO)-2-HYDROXY-1-(PHENYLMETHYL)PROPYL)-3-(ETHYLAMINO)-5-((METHYLSULFONYL)(PHENYL)AMINO)BENZAMIDE
    18225
    AAA
    DB07327    		 1 C17 H16 Br2 N2 O2 InChI=1S/C17H16Br2N2O2/c1
    -9-6-7-11(10(2)22)14(8-9)
    21-16(17(20)23)15-12(18)4
    -3-5-13(15)19/h3-8,16,21H
    ,1-2H3,(H2,20,23)/t16-/m0
    /s1;
    FELUFXCUIYHAPB-INIZCTEOSA-N    		 Cc1ccc(c(c1)NC(c2c(cccc2Br)Br)C(=O)N)C(=
    O)C; CC(=O)c1ccc(C)cc1N[CH](C(N)=O)c2c(B
    r)cccc2Br; CC(=O)c1ccc(C)cc1N[C@H](C(N)=
    O)c2c(Br)cccc2Br; Cc1ccc(c(c1)N[C@@H](c2
    c(cccc2Br)Br)C(=O)N)C(=O)C; Brc1cccc(Br)
    c1C(Nc2cc(ccc2C(=O)C)C)C(=O)N    		 (2-ACETYL-5-METHYLANILINO)(2,6-DIBROMOPHENYL)ACETAMIDE
    18226
    AAB
    ZINC000004228296    		 0 C5 H11 O7 P InChI=1S/C5H11O7P/c6-3-1-
    5(7)12-4(3)2-11-13(8,9)10
    /h3-7H,1-2H2,(H2,8,9,10)/
    t3-,4+,5+/m0/s1;
    KKZFLSZAWCYPOC-VPENINKCSA-N    		 O[CH]1C[CH](O)[CH](CO[P](O)(O)=O)O1; O=P
    (OCC1OC(O)CC1O)(O)O; C1C(C(OC1O)COP(=O)(
    O)O)O; C1[C@@H]([C@H](O[C@H]1O)COP(=O)(O
    )O)O; O[C@H]1C[C@H](O)[C@@H](CO[P](O)(O)
    =O)O1    		 2'-DEOXY-RIBOFURANOSE-5'-MONOPHOSPHATE;
    ABASIC DEOXYRIBOSE
    18227
    AAC
    CHEMBL289004
    DB02713
    ZINC000001683660    		 3 C4 H7 N O3 InChI=1S/C4H7NO3/c1-3(6)5
    -2-4(7)8/h2H2,1H3,(H,5,6)
    (H,7,8);
    OKJIRPAQVSHGFK-UHFFFAOYSA-N    		 CC(=O)NCC(=O)O; O=C(NCC(=O)O)C; CC(=O)NC
    C(O)=O    		 ACETYLAMINO-ACETIC ACID
    18228
    AAD    		 1 C13 H21 N6 O4 S InChI=1S/C13H21N6O4S/c1-2
    4(3-2-22-15)4-7-9(20)10(2
    1)13(23-7)19-6-18-8-11(14
    )16-5-17-12(8)19/h5-7,9-1
    0,13,20-21H,2-4,15H2,1H3,
    (H2,14,16,17)/q+1/t7-,9+,
    10+,13+,24?/m0/s1;
    RMAOLICYOBWFLA-OCVRIJAPSA-N    		 C[S@@+](CCON)C[C@H]1[C@H]([C@H]([C@@H](O
    1)n2cnc3c2ncnc3N)O)O; C[S+](CCON)C[C@@H]
    1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc2
    3; C[S+](CCON)CC1C(C(C(O1)n2cnc3c2ncnc3N
    )O)O; C[S+](CCON)C[CH]1O[CH]([CH](O)[CH]
    1O)n2cnc3c(N)ncnc23; n2c1c(ncnc1n(c2)C3O
    C(C(O)C3O)C[S+](CCON)C)N    		 (2-AMINOOXY-ETHYL)-[5-(6-AMINO-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2-YLMETHYL]-METHYL-SULFONIUM;
    5'-[[2-(AMINOOXY)ETHYL]METHYLSULFONIO]-5'-DEOXY-ADENOSINE;
    [2-(AMINO-OXY)ETHYL](5'-DEOXYADENOSIN-5'-YL)(METHYL)SULFONIUM
    18229
    AAE
    CHEMBL1230762
    DB01762
    ZINC000000895089    		 26 C4 H6 O3 InChI=1S/C4H6O3/c1-3(5)2-
    4(6)7/h2H2,1H3,(H,6,7);
    WDJHALXBUFZDSR-UHFFFAOYSA-N    		 CC(=O)CC(=O)O; O=C(C)CC(=O)O; CC(=O)CC(O
    )=O    		 ACETOACETIC ACID
    18230
    AAF
    CHEMBL1230763
    DB07328
    ZINC000024803068    		 1 C20 H29 N5 O4 InChI=1S/C20H29N5O4/c1-29
    -19(27)13-4-6-14(7-5-13)2
    4-20(28)22-12-15-8-9-17(2
    3-15)18(26)25-10-2-3-16(2
    5)11-21/h4-7,15-17,23H,2-
    3,8-12,21H2,1H3,(H2,22,24
    ,28)/t15-,16+,17+/m1/s1;
    USDCNOQKDUFKRD-IKGGRYGDSA-N    		 COC(=O)c1ccc(NC(=O)NC[CH]2CC[CH](N2)C(=O
    )N3CCC[CH]3CN)cc1; COC(=O)c1ccc(cc1)NC(=
    O)NCC2CCC(N2)C(=O)N3CCCC3CN; O=C(NCC2NC(
    C(=O)N1C(CN)CCC1)CC2)Nc3ccc(C(=O)OC)cc3;
    COC(=O)c1ccc(cc1)NC(=O)NC[C@H]2CC[C@H](
    N2)C(=O)N3CCC[C@H]3CN; COC(=O)c1ccc(NC(=
    O)NC[C@H]2CC[C@H](N2)C(=O)N3CCC[C@H]3CN)
    cc1    		 METHYL 4-{[({[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHYL}AMINO)CARBONYL]AMINO}BENZOATE
    18231
    AAG
    DB01985
    ZINC000001847640    		 3 C8 H16 N4 O3 InChI=1S/C8H16N4O3/c1-5(1
    3)12-6(7(14)15)3-2-4-11-8
    (9)10/h6H,2-4H2,1H3,(H,12
    ,13)(H,14,15)(H4,9,10,11)
    /t6-/m0/s1;
    SNEIUMQYRCDYCH-LURJTMIESA-N    		 CC(=O)NC(CCCNC(=N)N)C(=O)O; O=C(NC(C(=O)
    O)CCCNC(=[N@H])N)C; CC(=O)N[C@@H](CCCNC(
    =N)N)C(=O)O; CC(=O)N[CH](CCCNC(N)=N)C(O)
    =O; CC(=O)N[C@@H](CCCNC(N)=N)C(O)=O    		 N-ALPHA-L-ACETYL-ARGININE
    18232
    AAH
    DB07329
    ZINC000002043437    		 6 C13 H19 N2 O7 P InChI=1S/C13H19N2O7P/c16-
    13(17)3-1-2-8-14(10-23(20
    ,21)22)9-11-4-6-12(7-5-11
    )15(18)19/h4-7H,1-3,8-10H
    2,(H,16,17)(H2,20,21,22);
    RWVBLRUMXIXUAR-UHFFFAOYSA-N    		 [O-][N+](=O)c1ccc(cc1)CN(CP(=O)(O)O)CCCC
    C(=O)O; c1cc(ccc1C[N@@](CCCCC(=O)O)CP(=O
    )(O)O)[N+](=O)[O-]; OC(=O)CCCCN(Cc1ccc(c
    c1)[N+]([O-])=O)C[P](O)(O)=O; c1cc(ccc1C
    N(CCCCC(=O)O)CP(=O)(O)O)[N+](=O)[O-]    		 1-[N-4'-NITROBENZYL-N-4'-CARBOXYBUTYLAMINO]METHYLPHOSPHONIC ACID
    18233
    AAI
    CHEMBL452800
    DB07330
    ZINC000034031449    		 1 C16 H22 N4 O InChI=1S/C16H22N4O/c1-2-8
    -20-9-6-11(7-10-20)16-18-
    13-5-3-4-12(15(17)21)14(1
    3)19-16/h3-5,11H,2,6-10H2
    ,1H3,(H2,17,21)(H,18,19);
    KXSIHXHEHABEJX-UHFFFAOYSA-N    		 CCCN1CCC(CC1)c2[nH]c3c(cccc3n2)C(=O)N; O
    =C(N)c1cccc2nc(nc12)C3CCN(CCC)CC3; CCCN1
    CCC(CC1)c2[nH]c3c(cccc3C(N)=O)n2    		 trans-4-(7-carbamoyl-1H-benzimidazol-2-yl)-1-propylpiperidinium;
    2-(1-Propyl-piperidin-4-yl)-1H-benzoimidazole-4-carboxylic acid amide
    18234
    AAK    		 1 C16 H22 N2 O3 InChI=1S/C16H22N2O3/c1-5-
    14(19)17-10-11-18(15(20)2
    1-16(2,3)4)13-9-7-6-8-12(
    13)17/h6-9H,5,10-11H2,1-4
    H3;
    CNDTUXVSHRKQMX-UHFFFAOYSA-N    		 CCC(=O)N1CCN(c2c1cccc2)C(=O)OC(C)(C)C; C
    CC(=O)N1CCN(C(=O)OC(C)(C)C)c2ccccc12    		 ~{tert}-butyl 4-propanoyl-2,3-dihydroquinoxaline-1-carboxylate
    18235
    AAL
    ZINC000005851684    		 40 C6 H10 O5 InChI=1S/C6H10O5/c7-3-2-1
    -10-5(3)4(8)6(9)11-2/h2-9
    H,1H2/t2-,3+,4-,5+,6+/m0/
    s1;
    DCQFFOLNJVGHLW-DSOBHZJASA-N    		 C1[C@H]2[C@H]([C@@H](O1)[C@@H]([C@@H](O2
    )O)O)O; OC2OC1C(O)C(OC1)C2O; C1C2C(C(O1)
    C(C(O2)O)O)O; O[CH]1O[CH]2CO[CH]([CH]1O)
    [CH]2O; O[C@@H]1O[C@H]2CO[C@@H]([C@@H]1O
    )[C@@H]2O    		 3,6-anhydro-alpha-L-galactopyranose;
    3,6-ANHYDRO-L-GALACTOSE;
    3,6-anhydro-alpha-L-galactose;
    3,6-anhydro-galactose
    18236
    AAM
    DB03887
    ZINC000013543135    		 3 C10 H14 N5 O7 P InChI=1S/C10H14N5O7P/c11-
    8-5-9(13-2-12-8)14-3-15(5
    )10-7(17)6(16)4(22-10)1-2
    1-23(18,19)20/h2-4,6-7,10
    ,16-17H,1H2,(H2,11,12,13)
    (H2,18,19,20)/t4-,6-,7-,1
    0+/m1/s1;
    NVOIXARBSSLBAS-CRKDRTNXSA-N    		 c1nc(c2c(n1)ncn2C3C(C(C(O3)COP(=O)(O)O)O
    )O)N; O=P(O)(O)OCC3OC(n2cnc1ncnc(N)c12)C
    (O)C3O; c1nc(c2c(n1)ncn2[C@@H]3[C@@H]([C
    @@H]([C@H](O3)COP(=O)(O)O)O)O)N; Nc1ncnc
    2ncn([C@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O
    )[C@H]3O)c12; Nc1ncnc2ncn([CH]3O[CH](CO[
    P](O)(O)=O)[CH](O)[CH]3O)c12    		 ALPHA-ADENOSINE MONOPHOSPHATE
    18237
    AAN
    DB07331
    ZINC000000154582    		 1 C8 H7 N O4 InChI=1S/C8H7NO4/c10-8(11
    )5-6-1-3-7(4-2-6)9(12)13/
    h1-4H,5H2,(H,10,11);
    YBADLXQNJCMBKR-UHFFFAOYSA-N    		 c1cc(ccc1CC(=O)O)[N+](=O)[O-]; OC(=O)Cc1
    ccc(cc1)[N+]([O-])=O; O=C(O)Cc1ccc(cc1)[
    N+]([O-])=O    		 2-(4-NITROPHENYL)ACETIC ACID
    18238
    AAO
    DB04618
    ZINC000261527162    		 1 C37 H63 N O28 InChI=1S/C37H63NO28/c1-8-
    15(18(46)25(53)34(58-8)64
    -31-13(6-42)62-37(28(56)2
    3(31)51)65-30-12(5-41)59-
    33(57)24(52)21(30)49)38-1
    0-2-9(3-39)29(20(48)16(10
    )44)63-36-27(55)22(50)32(
    14(7-43)61-36)66-35-26(54
    )19(47)17(45)11(4-40)60-3
    5/h2,8,10-57H,3-7H2,1H3/t
    8-,10+,11-,12-,13-,14-,15
    -,16+,17-,18+,19+,20-,21-
    ,22-,23-,24-,25-,26-,27-,
    28-,29-,30-,31-,32-,33+,3
    4-,35-,36-,37-/m1/s1;
    HAWINQMQXQMONI-OBPZNAFQSA-N    		 C[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O[C
    H]2CO)O[CH]3[CH](O)[CH](O)[CH](O)O[CH]3C
    O)[CH](O)[CH](O)[CH]1N[CH]4C=C(CO)[CH](O
    [CH]5O[CH](CO)[CH](O[CH]6O[CH](CO)[CH](O
    )[CH](O)[CH]6O)[CH](O)[CH]5O)[CH](O)[CH]
    4O; 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)O
    [C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)
    CO)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4
    O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5
    )CO)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6
    )CO)O)O)O)O)O)CO; O(C1C(OC(O)C(O)C1O)CO)
    C6OC(C(OC5OC(C)C(NC4C=C(CO)C(OC3OC(CO)C(
    OC2OC(CO)C(O)C(O)C2O)C(O)C3O)C(O)C4O)C(O
    )C5O)C(O)C6O)CO; CC1C(C(C(C(O1)OC2C(OC(C
    (C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)NC4C=
    C(C(C(C4O)O)OC5C(C(C(C(O5)CO)OC6C(C(C(C(
    O6)CO)O)O)O)O)O)CO; C[C@H]1O[C@H](O[C@H]
    2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O[C@H
    ]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)[
    C@H](O)[C@@H](O)[C@@H]1N[C@H]4C=C(CO)[C@
    @H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H
    ](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C
    @H]5O)[C@H](O)[C@H]4O    		 ACARBOSE DERIVED HEXASACCHARIDE;
    4,6-DIDEOXY-4-{[4-[(4-O-HEXOPYRANOSYLHEXOPYRANOSYL)OXY]-5,6-DIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}HEXOPYRANOSYL-(1->4)HEXOPYRANOSYL-(1->4)HEXOPYRANOSE
    18239
    AAP
    CHEMBL1230770
    DB07332    		 2 C17 H16 Cl2 N2 O2 InChI=1S/C17H16Cl2N2O2/c1
    -9-6-7-11(10(2)22)14(8-9)
    21-16(17(20)23)15-12(18)4
    -3-5-13(15)19/h3-8,16,21H
    ,1-2H3,(H2,20,23)/t16-/m0
    /s1;
    CJPLEFFCVDQQFZ-INIZCTEOSA-N    		 CC(=O)c1ccc(C)cc1N[CH](C(N)=O)c2c(Cl)ccc
    c2Cl; Cc1ccc(c(c1)NC(c2c(cccc2Cl)Cl)C(=O
    )N)C(=O)C; Clc1cccc(Cl)c1C(Nc2cc(ccc2C(=
    O)C)C)C(=O)N; Cc1ccc(c(c1)N[C@@H](c2c(cc
    cc2Cl)Cl)C(=O)N)C(=O)C; CC(=O)c1ccc(C)cc
    1N[C@H](C(N)=O)c2c(Cl)cccc2Cl    		 ALPHA-(2,6-DICHLOROPHENYL)-ALPHA-(2-ACETYL-5-METHYLANILINO)ACETAMIDE
    18240
    AAQ
    ZINC000058631387    		 1 C19 H21 N7 O InChI=1S/C19H21N7O/c1-21-
    19-23-14-9-13-15(24-18(20
    )26-17(13)27)12(16(14)25-
    19)7-8-22-10-11-5-3-2-4-6
    -11/h2-6,9,22H,7-8,10H2,1
    H3,(H2,21,23,25)(H3,20,24
    ,26,27);
    OCMHTFVKOKFMET-UHFFFAOYSA-N    		 O=C1c3c(N=C(N1)N)c(c2nc(NC)nc2c3)CCNCc4c
    cccc4; CNc1[nH]c2cc3c(c(c2n1)CCNCc4ccccc
    4)N=C(NC3=O)N; CNc1[nH]c2cc3C(=O)NC(=Nc3
    c(CCNCc4ccccc4)c2n1)N    		 6-amino-4-[2-(benzylamino)ethyl]-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
    18241
    AAR
    DB02299    		 1 C6 H16 N5 O InChI=1S/C6H15N5O/c7-4(5(
    8)12)2-1-3-11-6(9)10/h4H,
    1-3,7H2,(H2,8,12)(H4,9,10
    ,11)/p+1/t4-/m0/s1;
    ULEBESPCVWBNIF-BYPYZUCNSA-O    		 C(CC(C(=O)N)N)CNC(=[NH2+])N; N[C@@H](CCC
    NC(N)=[NH2+])C(N)=O; O=C(N)C(N)CCCN\C(=[
    NH2+])N; N[CH](CCCNC(N)=[NH2+])C(N)=O; C
    (C[C@@H](C(=O)N)N)CNC(=[NH2+])N    		 ARGININEAMIDE
    18242
    AAS    		 1 C8 H10 Hg N2 O4 S InChI=1S/C6H7N2O2S.C2H4O2
    .Hg/c7-5-1-3-6(4-2-5)11(8
    ,9)10;1-2(3)4;/h1,3-4H,7H
    2,(H2,8,9,10);1H3,(H,3,4)
    ;/q;;+1/p-1;
    CEDUTBARXJHKFU-UHFFFAOYSA-M    		 CC(=O)O[Hg]c1cc(ccc1N)S(=O)(=O)N; CC(=O)
    O[Hg]c1cc(ccc1N)[S](N)(=O)=O; O=S(=O)(c1
    cc([Hg]OC(=O)C)c(N)cc1)N    		 3-ACTOXYMERCURI-4-AMINOBENZENESULFONAMIDE
    18243
    AAT    		 6 C18 H29 N7 O3 S InChI=1S/C18H29N7O3S/c19-
    6-3-1-2-4-11(5-7-20)29-8-
    12-14(26)15(27)18(28-12)2
    5-10-24-13-16(21)22-9-23-
    17(13)25/h5,9-10,12,14-15
    ,18,26-27H,1-4,6-8,19-20H
    2,(H2,21,22,23)/t12-,14-,
    15-,18-/m1/s1;
    SUUGLGYBZXSJAA-SCFUHWHPSA-N    		 NCCCCCC(\SC[C@H]1O[C@H]([C@H](O)[C@@H]1O
    )n2cnc3c(N)ncnc23)=C/CN; n2c1c(ncnc1n(c2
    )C3OC(C(O)C3O)CS/C(=C/CN)CCCCCN)N; NCCCC
    CC(SC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)
    ncnc23)=CCN; c1nc(c2c(n1)n(cn2)[C@H]3[C@
    @H]([C@@H]([C@H](O3)CSC(=CCN)CCCCCN)O)O)
    N; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSC(=CCN
    )CCCCCN)O)O)N    		 S-ADENOSYL-1,8-DIAMINO-3-THIOOCTANE
    18244
    AAU
    CHEMBL444621
    ZINC000028530470    		 2 C36 H39 N3 O8 InChI=1S/C36H39N3O8/c1-46
    -33-19-26(10-15-30(33)41)
    21-37-29(18-25-6-4-3-5-7-
    25)32(43)23-38(35(44)17-1
    2-24-8-13-28(40)14-9-24)3
    9(36(37)45)22-27-11-16-31
    (42)34(20-27)47-2/h3-11,1
    3-16,19-20,29,32,40-43H,1
    2,17-18,21-23H2,1-2H3/t29
    -,32-/m1/s1;
    LSKQYQOZDSRURR-QLWXXVCSSA-N    		 O=C(N1N(C(=O)N(C(C(O)C1)Cc2ccccc2)Cc3ccc
    (O)c(OC)c3)Cc4ccc(O)c(OC)c4)CCc5ccc(O)cc
    5; COc1cc(CN2[CH](Cc3ccccc3)[CH](O)CN(N(
    Cc4ccc(O)c(OC)c4)C2=O)C(=O)CCc5ccc(O)cc5
    )ccc1O; COc1cc(ccc1O)CN2[C@@H]([C@@H](CN
    (N(C2=O)Cc3ccc(c(c3)OC)O)C(=O)CCc4ccc(cc
    4)O)O)Cc5ccccc5; COc1cc(CN2[C@H](Cc3cccc
    c3)[C@H](O)CN(N(Cc4ccc(O)c(OC)c4)C2=O)C(
    =O)CCc5ccc(O)cc5)ccc1O; COc1cc(ccc1O)CN2
    C(C(CN(N(C2=O)Cc3ccc(c(c3)OC)O)C(=O)CCc4
    ccc(cc4)O)O)Cc5ccccc5    		 (5R,6R)-5-BENZYL-6-HYDROXY-2,4-BIS(4-HYDROXY-3-METHOXYBENZYL)-1-[3-(4-HYDROXYPHENYL)PROPANOYL]-1,2,4-TRIAZEPAN-3-ONE
    18245
    AAV
    CHEMBL2031461
    ZINC000035801511    		 1 C24 H24 N6 O3 InChI=1S/C24H24N6O3/c1-16
    -3-4-17(23(31)26-22-7-12-
    33-27-22)13-21(16)30-15-2
    5-20-6-5-18(14-19(20)24(3
    0)32)29-10-8-28(2)9-11-29
    /h3-7,12-15H,8-11H2,1-2H3
    ,(H,26,27,31);
    SWLHHASUIJPBPZ-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(ccc
    4C)C(=O)Nc5ccon5; O=C(c4ccc(c(N3C=Nc2ccc
    (N1CCN(C)CC1)cc2C3=O)c4)C)Nc5nocc5; Cc1c
    cc(cc1N2C=Nc3ccc(cc3C2=O)N4CCN(CC4)C)C(=
    O)Nc5ccon5    		 N-isoxazol-3-yl-4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxo-quinazolin-3-yl]benzamide
    18246
    AAX
    DB07333
    ZINC000012080863    		 1 C25 H24 N4 O4 S InChI=1S/C25H24N4O4S/c1-3
    2-23-10-9-21(34(30,31)28-
    14-17-7-8-17)13-22(23)29-
    25-27-16-24(33-25)19-5-2-
    4-18(12-19)20-6-3-11-26-1
    5-20/h2-6,9-13,15-17,28H,
    7-8,14H2,1H3,(H,27,29);
    KRGKAARWVPUWSY-UHFFFAOYSA-N    		 COc1ccc(cc1Nc2ncc(o2)c3cccc(c3)c4cccnc4)
    S(=O)(=O)NCC5CC5; O=S(=O)(NCC1CC1)c2cc(c
    (OC)cc2)Nc3ncc(o3)c5cccc(c4cccnc4)c5; CO
    c1ccc(cc1Nc2oc(cn2)c3cccc(c3)c4cccnc4)[S
    ](=O)(=O)NCC5CC5    		 N-(CYCLOPROPYLMETHYL)-4-(METHYLOXY)-3-({5-[3-(3-PYRIDINYL)PHENYL]-1,3-OXAZOL-2-YL}AMINO)BENZENESULFONAMIDE
    18247
    AAY
    DB03932
    ZINC000003993474    		 4 C37 H49 N O6 InChI=1S/C37H49NO6/c1-6-2
    3(3)37(42)44-34-16-22(2)1
    5-27-9-7-24(4)30(36(27)34
    )13-11-28-18-29(40)19-35(
    41)38(28)20-25-8-12-31-26
    (17-25)10-14-33(43-5)32(3
    1)21-39/h7-10,12,14-15,17
    ,22-24,28-30,34,36,39-40H
    ,6,11,13,16,18-21H2,1-5H3
    /t22-,23-,24-,28-,29+,30-
    ,34-,36-/m0/s1;
    WPVRNXUYVXQXPY-YFAYRSKXSA-N    		 CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[
    C@H]([C@H](C=C2)C)CC[C@H]3C[C@H](CC(=O)N
    3Cc4ccc5c(c4)ccc(c5CO)OC)O)C; CC[CH](C)C
    (=O)O[CH]1C[CH](C)C=C2C=C[CH](C)[CH](CC[
    CH]3C[CH](O)CC(=O)N3Cc4ccc5c(CO)c(OC)ccc
    5c4)[CH]12; O=C(OC1C2C(=CC(C)C1)C=CC(C)C
    2CCC3N(C(=O)CC(O)C3)Cc4ccc5c(c4)ccc(OC)c
    5CO)C(C)CC; CCC(C)C(=O)OC1CC(C=C2C1C(C(C
    =C2)C)CCC3CC(CC(=O)N3Cc4ccc5c(c4)ccc(c5C
    O)OC)O)C; CC[C@H](C)C(=O)O[C@H]1C[C@@H](
    C)C=C2C=C[C@H](C)[C@H](CC[C@H]3C[C@@H](O
    )CC(=O)N3Cc4ccc5c(CO)c(OC)ccc5c4)[C@@H]1
    2    		 8-[2-((2S)-4-HYDROXY-1-{[5-(HYDROXYMETHYL)-6-METHOXY-2-NAPHTHYL]METHYL}-6-OXOPIPERIDIN-2-YL)ETHYL]-3,7-DIMETHYL-1,2,3,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL 2-METHYLBUTANOATE;
    LFA703
    18248
    AAZ
    CHEMBL194176
    DB07334
    ZINC000008582015    		 1 C23 H21 N3 O4 S InChI=1S/C23H21N3O4S/c1-3
    -31(27,28)18-10-11-21(29-
    2)20(14-18)26-23-25-15-22
    (30-23)17-8-6-7-16(13-17)
    19-9-4-5-12-24-19/h4-15H,
    3H2,1-2H3,(H,25,26);
    HTIZPBXCJPQDEM-UHFFFAOYSA-N    		 CCS(=O)(=O)c1ccc(c(c1)Nc2ncc(o2)c3cccc(c
    3)c4ccccn4)OC; CC[S](=O)(=O)c1ccc(OC)c(N
    c2oc(cn2)c3cccc(c3)c4ccccn4)c1; O=S(=O)(
    c1cc(c(OC)cc1)Nc2ncc(o2)c4cccc(c3ncccc3)
    c4)CC    		 N-[5-(ETHYLSULFONYL)-2-METHOXYPHENYL]-5-[3-(2-PYRIDINYL)PHENYL]-1,3-OXAZOL-2-AMINE
    18249
    AB0
    ZINC000058650504    		 2 C16 H24 O8 InChI=1S/C16H24O8/c1-20-8
    -22-10-6-12-16(24-11(10)7
    -13(17)18)14(19)15-9(23-1
    2)4-2-3-5-21-15/h2-3,9-12
    ,14-16,19H,4-8H2,1H3,(H,1
    7,18)/t9-,10-,11+,12+,14+
    ,15-,16+/m0/s1;
    BUTGPEQQPCQQSZ-RQHZCWAZSA-N    		 COCO[C@H]1C[C@@H]2[C@H]([C@@H]([C@@H]3[C
    @@H](O2)CC=CCO3)O)O[C@@H]1CC(=O)O; O=C(O
    )CC2OC1C(O)C3OCC=CCC3OC1CC2OCOC; COCO[C@
    H]1C[C@H]2O[C@H]3CC=CCO[C@@H]3[C@@H](O)[
    C@@H]2O[C@@H]1CC(O)=O; COCOC1CC2C(C(C3C(
    O2)CC=CCO3)O)OC1CC(=O)O; COCO[CH]1C[CH]2
    O[CH]3CC=CCO[CH]3[CH](O)[CH]2O[CH]1CC(O)
    =O    		 3,7:6,10:9,14-TRIANHYDRO-2,5,11,12,13-PENTADEOXY-4-O-(METHOXYMETHYL)-L-ARABINO-L-ALLO-TETRADEC-12-ENONIC ACID;
    CIGUATOXIN ABC RING FRAGMENT
    18250
    AB1
    CHEMBL729
    DB01601
    ZINC000003951740    		 28 C37 H48 N4 O5 InChI=1S/C37H48N4O5/c1-25
    (2)34(41-20-12-19-38-37(4
    1)45)36(44)39-30(21-28-15
    -7-5-8-16-28)23-32(42)31(
    22-29-17-9-6-10-18-29)40-
    33(43)24-46-35-26(3)13-11
    -14-27(35)4/h5-11,13-18,2
    5,30-32,34,42H,12,19-24H2
    ,1-4H3,(H,38,45)(H,39,44)
    (H,40,43)/t30-,31-,32-,34
    -/m0/s1;
    KJHKTHWMRKYKJE-SUGCFTRWSA-N    		 O=C(NC(Cc1ccccc1)C(O)CC(NC(=O)C(N2C(=O)N
    CCC2)C(C)C)Cc3ccccc3)COc4c(cccc4C)C; Cc1
    cccc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@H](C[
    C@H](Cc3ccccc3)NC(=O)[C@H](C(C)C)N4CCCNC
    4=O)O)C; CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@
    H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)COc3c(
    C)cccc3C)Cc4ccccc4; CC(C)[CH](N1CCCNC1=O
    )C(=O)N[CH](C[CH](O)[CH](Cc2ccccc2)NC(=O
    )COc3c(C)cccc3C)Cc4ccccc4; Cc1cccc(c1OCC
    (=O)NC(Cc2ccccc2)C(CC(Cc3ccccc3)NC(=O)C(
    C(C)C)N4CCCNC4=O)O)C    		 N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO-TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE;
    ABT-378;
    LOPINAVIR
    18251
    AB2
    CHEMBL1230778
    ZINC000024719476    		 3 C34 H41 N5 O7 S InChI=1S/C34H41N5O7S/c1-2
    3(2)19-38(47(43,44)28-15-
    13-27(45-3)14-16-28)21-32
    (41)30(17-24-9-5-4-6-10-2
    4)39-20-26(36-37-39)22-46
    -34(42)35-33-29-12-8-7-11
    -25(29)18-31(33)40/h4-16,
    20,23,30-33,40-41H,17-19,
    21-22H2,1-3H3,(H,35,42)/t
    30-,31+,32+,33+/m0/s1;
    MEWAZRJLRMEJDV-LDLFXXLYSA-N    		 CC(C)CN(CC(C(Cc1ccccc1)n2cc(nn2)COC(=O)N
    C3c4ccccc4CC3O)O)S(=O)(=O)c5ccc(cc5)OC;
    COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)
    [CH](Cc2ccccc2)n3cc(COC(=O)N[CH]4[CH](O)
    Cc5ccccc45)nn3; CC(C)CN(C[C@H]([C@H](Cc1
    ccccc1)n2cc(nn2)COC(=O)N[C@@H]3c4ccccc4C
    [C@H]3O)O)S(=O)(=O)c5ccc(cc5)OC; O=S(=O)
    (c1ccc(OC)cc1)N(CC(C)C)CC(O)C(n2nnc(c2)C
    OC(=O)NC4c3ccccc3CC4O)Cc5ccccc5; COc1ccc
    (cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H]
    (Cc2ccccc2)n3cc(COC(=O)N[C@H]4[C@H](O)Cc
    5ccccc45)nn3    		 [1-((1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL)-1H-1,2,3-TRIAZOL-4-YL]METHYL (1R,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YLCARBAMATE
    18252
    AB3
    DB04463
    ZINC000006744107    		 6 C15 H17 N5 O InChI=1S/C15H17N5O/c1-15(
    2,3)20-14-11(13(16)17-8-1
    8-14)12(19-20)9-5-4-6-10(
    21)7-9/h4-8,21H,1-3H3,(H2
    ,16,17,18);
    CPLGZXQPPYRNRC-UHFFFAOYSA-N    		 CC(C)(C)n1c2c(c(n1)c3cccc(c3)O)c(ncn2)N;
    n1c(c2c(nc1)n(nc2c3cccc(O)c3)C(C)(C)C)N
    ; CC(C)(C)n1nc(c2cccc(O)c2)c3c(N)ncnc13    		 3-(4-AMINO-1-TERT-BUTYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)PHENOL
    18253
    AB4
    CHEMBL371915
    ZINC000001213187    		 2 C22 H15 Cl2 N O4 S InChI=1S/C22H15Cl2NO4S/c2
    3-14-6-8-18(24)21(11-14)3
    0(28,29)25-15-7-10-19(26)
    17(12-15)22-16-4-2-1-3-13
    (16)5-9-20(22)27/h1-12,25
    -27H;
    KDKVLAFZMJRTEA-UHFFFAOYSA-N    		 Oc1ccc(N[S](=O)(=O)c2cc(Cl)ccc2Cl)cc1c3c
    (O)ccc4ccccc34; c1ccc2c(c1)ccc(c2c3cc(cc
    c3O)NS(=O)(=O)c4cc(ccc4Cl)Cl)O; O=S(=O)(
    c1cc(Cl)ccc1Cl)Nc4cc(c3c2ccccc2ccc3O)c(O
    )cc4    		 2,5-DICHLORO-N-[4-HYDROXY-3-(2-HYDROXY-1-NAPHTHYL)PHENYL]BENZENESULFONAMIDE
    18254
    AB5    		 0 C6 H16 B N O5 InChI=1S/C6H15BNO5/c8-5(6
    (9)10)3-1-2-4-7(11,12)13/
    h5,11-13H,1-4,8H2,(H,9,10
    )/q-1/p+1/t5-/m0/s1;
    BLVGFZFOWWBCCZ-YFKPBYRVSA-O    		 [B-](CCCC[C@@H](C(=O)O)[NH3+])(O)(O)O; [
    B-](CCCCC(C(=O)O)[NH3+])(O)(O)O; [NH3+][
    CH](CCCC[B-](O)(O)O)C(O)=O; O=C(O)C(CCCC
    [B-](O)(O)O)[NH3+]; [NH3+][C@@H](CCCC[B-
    ](O)(O)O)C(O)=O    		 2(S)-AMINO-6-BORONOHEXANOIC ACID
    18255
    AB6
    ZINC000064426522    		 0 C21 H44 N6 O9 InChI=1S/C21H44N6O9/c22-3
    -1-5-26-6-7-34-19-11(27-2
    0(33)12(29)2-4-23)8-10(24
    )18(17(19)32)36-21-14(25)
    16(31)15(30)13(9-28)35-21
    /h10-19,21,26,28-32H,1-9,
    22-25H2,(H,27,33)/t10-,11
    +,12+,13+,14+,15+,16+,17-
    ,18+,19-,21+/m0/s1;
    MJKNCJCIMZKDAF-BORACOTDSA-N    		 NCCCNCCO[CH]1[CH](O)[CH](O[CH]2O[CH](CO)
    [CH](O)[CH](O)[CH]2N)[CH](N)C[CH]1NC(=O)
    [CH](O)CCN; C1C(C(C(C(C1NC(=O)C(CCN)O)OC
    CNCCCN)O)OC2C(C(C(C(O2)CO)O)O)N)N; C1[C@
    @H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@@
    H](CCN)O)OCCNCCCN)O)O[C@@H]2[C@@H]([C@H]
    ([C@@H]([C@H](O2)CO)O)O)N)N; NCCCNCCO[C@
    @H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@
    H](O)[C@H](O)[C@H]2N)[C@@H](N)C[C@H]1NC(
    =O)[C@H](O)CCN; O=C(NC2CC(N)C(OC1OC(C(O)
    C(O)C1N)CO)C(O)C2OCCNCCCN)C(O)CCN    		 (2R)-4-AMINO-N-((1R,2S,3R,4R,5S)-5-AMINO-4-[(2-AMINO-2-DEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY]-2-{2-[(3-AMINOPROPYL)AMINO]ETHOXY}-3-HYDROXYCYCLOHEXYL)-2-HYDROXYBUTANAMIDE
    18256
    AB7
    CHEMBL1230782    		 0 C4 H9 N O2 InChI=1/C4H9NO2/c1-2-3(5)
    4(6)7/h3H,2,5H2,1H3,(H,6,
    7)/t3-/m0/s1/f/h6H;
    QWCKQJZIFLGMSD-KIBXGKIZDA    		 CCC(C(=O)O)N; CC[C@@H](C(=O)O)N; CC[C@H]
    (N)C(O)=O; CC[CH](N)C(O)=O; O=C(O)C(N)CC    		 ALPHA-AMINOBUTYRIC ACID
    18257
    AB8
    CHEMBL82235
    ZINC000003993473    		 4 C34 H48 N2 O7 InChI=1S/C34H48N2O7/c1-7-
    21(3)33(39)43-30-15-20(2)
    14-24-10-8-22(4)27(32(24)
    30)12-11-26-17-25(18-31(3
    8)35-5)36(34(40)42-26)19-
    23-9-13-28(37)29(16-23)41
    -6/h8-10,13-14,16,20-22,2
    5-27,30,32,37H,7,11-12,15
    ,17-19H2,1-6H3,(H,35,38)/
    t20-,21-,22-,25+,26+,27-,
    30-,32-/m0/s1;
    XGCZRGJUCNQVCO-XFAJEYMZSA-N    		 O=C(OC1C4C(=CC(C)C1)C=CC(C4CCC2OC(=O)N(C
    (C2)CC(=O)NC)Cc3ccc(O)c(OC)c3)C)C(C)CC;
    CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[
    C@H]([C@H](C=C2)C)CC[C@@H]3C[C@@H](N(C(=
    O)O3)Cc4ccc(c(c4)OC)O)CC(=O)NC)C; CC[C@H
    ](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C
    )[C@H](CC[C@@H]3C[C@H](CC(=O)NC)N(Cc4ccc
    (O)c(OC)c4)C(=O)O3)[C@@H]12; CC[CH](C)C(
    =O)O[CH]1C[CH](C)C=C2C=C[CH](C)[CH](CC[C
    H]3C[CH](CC(=O)NC)N(Cc4ccc(O)c(OC)c4)C(=
    O)O3)[CH]12; CCC(C)C(=O)OC1CC(C=C2C1C(C(
    C=C2)C)CCC3CC(N(C(=O)O3)Cc4ccc(c(c4)OC)O
    )CC(=O)NC)C    		 (1S,3R,8AS)-8-(2-{(4S,6S)-3-(4-HYDROXY-3-METHOXYBENZYL)-4-[2-(METHYLAMINO)-2-OXOETHYL]-2-OXO-1,3-OXAZINAN-6-YL}ETHYL)-3 ,7-DIMETHYL-1,2,3,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL (2R)-2-METHYLBUTANOATE;
    LFA878;
    (S)-2-METHYL-BUTYRIC ACID (1S,3R,7S,8S,8AR)-8-{2-[(4R,6R)-3-(4-HYDROXY-3-METHOXY-BENZYL)-4-METHYLCARBAMOYLMETHYL-2-OXO-[1,3]OXAZINAN-6-YL]-ETHYL}- 3,7-DIMETHYL-1,2,3,7,8,8A-HEXAHYDRO-NAPHTHALEN-1-YL ESTER
    18258
    AB9
    ZINC000064426451    		 0 C20 H43 N7 O8 InChI=1S/C20H43N7O8/c21-2
    -1-11(28)19(32)27-10-7-9(
    24)17(16(31)18(10)33-6-5-
    26-4-3-22)35-20-13(25)15(
    30)14(29)12(8-23)34-20/h9
    -18,20,26,28-31H,1-8,21-2
    5H2,(H,27,32)/t9-,10+,11+
    ,12+,13+,14+,15+,16-,17+,
    18-,20+/m0/s1;
    OGRDTONULPXNRP-HSDDYVLRSA-N    		 C1C(C(C(C(C1NC(=O)C(CCN)O)OCCNCCN)O)OC2C
    (C(C(C(O2)CN)O)O)N)N; NCCNCCO[CH]1[CH](O
    )[CH](O[CH]2O[CH](CN)[CH](O)[CH](O)[CH]2
    N)[CH](N)C[CH]1NC(=O)[CH](O)CCN; O=C(NC2
    CC(N)C(OC1OC(C(O)C(O)C1N)CN)C(O)C2OCCNCC
    N)C(O)CCN; C1[C@@H]([C@H]([C@@H]([C@H]([
    C@@H]1NC(=O)[C@@H](CCN)O)OCCNCCN)O)O[C@@
    H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N
    )N; NCCNCCO[C@@H]1[C@@H](O)[C@H](O[C@H]2
    O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@@H
    ](N)C[C@H]1NC(=O)[C@H](O)CCN    		 (2R)-4-AMINO-N-{(1R,2S,3R,4R,5S)-5-AMINO-2-{2-[(2-AMINOETHYL)AMINO]ETHOXY}-4-[(2,6-DIAMINO-2,6-DIDEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY]-3-HYDROXYCYCLOHEXYL}-2-HYDROXYBUTANAMIDE
    18259
    ABA
    CHEMBL1230782
    ZINC000000901351    		 11 C4 H9 N O2 InChI=1S/C4H9NO2/c1-2-3(5
    )4(6)7/h3H,2,5H2,1H3,(H,6
    ,7)/t3-/m0/s1;
    QWCKQJZIFLGMSD-VKHMYHEASA-N    		 CCC(C(=O)O)N; CC[C@@H](C(=O)O)N; CC[C@H]
    (N)C(O)=O; CC[CH](N)C(O)=O; O=C(O)C(N)CC    		 ALPHA-AMINOBUTYRIC ACID
    18260
    ABB
    CHEMBL256892
    DB02812
    ZINC000003916454    		 1 C20 H26 N6 O4 S InChI=1S/C20H26N6O4S/c1-1
    1(27)26-10-12(28)9-15(26)
    18(30)24-14(6-4-8-23-20(2
    1)22)17(29)19-25-13-5-2-3
    -7-16(13)31-19/h2-3,5,7,1
    2,14-15,28H,4,6,8-10H2,1H
    3,(H,24,30)(H4,21,22,23)/
    t12-,14+,15+/m1/s1;
    VXDAVYUFYPFGDX-SNPRPXQTSA-N    		 O=C(N1CC(O)CC1C(=O)NC(C(=O)c2nc3ccccc3s2
    )CCCNC(=[N@H])N)C; CC(=O)N1C[C@H](O)C[C@
    H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)c2sc3ccc
    cc3n2; CC(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@
    H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)O; CC(=
    O)N1C[CH](O)C[CH]1C(=O)N[CH](CCCNC(N)=N)
    C(=O)c2sc3ccccc3n2; CC(=O)N1CC(CC1C(=O)N
    C(CCCNC(=N)N)C(=O)c2nc3ccccc3s2)O    		 (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
    18261
    ABC
    DB03617
    ZINC000263621316    		 1 C37 H63 N O26 InChI=1S/C37H63NO26/c1-8-
    15(18(44)25(51)34(57-8)63
    -31-13(6-40)59-36(27(53)2
    2(31)48)61-29-10(3)56-33(
    55)24(50)21(29)47)38-12-4
    -11(5-39)30(20(46)17(12)4
    3)62-37-28(54)23(49)32(14
    (7-41)60-37)64-35-26(52)1
    9(45)16(42)9(2)58-35/h4,8
    -10,12-55H,5-7H2,1-3H3/t8
    -,9-,10-,12+,13-,14-,15-,
    16-,17+,18+,19+,20-,21-,2
    2-,23-,24-,25-,26-,27-,28
    -,29-,30-,31-,32-,33-,34-
    ,35-,36-,37-/m1/s1;
    YXELUDMUQSCWQW-HCVSURSQSA-N    		 C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C
    @H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[
    C@@H](N[C@@H]4[C@@H](C)O[C@H](O[C@H]5[C@
    H](O)[C@@H](O)[C@H](O[C@@H]5CO)O[C@@H]6[
    C@@H](C)O[C@@H](O)[C@H](O)[C@H]6O)[C@H](
    O)[C@H]4O)C=C3CO)[C@H](O)[C@@H](O)[C@@H]
    1O; C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)
    O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O
    [C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)C
    )CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)
    O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C
    O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C
    )O)O)O)O)O)CO; O(C1C(O)C(O)C(O)OC1C)C6OC
    (C(OC5OC(C)C(NC4C=C(CO)C(OC3OC(CO)C(OC2O
    C(C)C(O)C(O)C2O)C(O)C3O)C(O)C4O)C(O)C5O)
    C(O)C6O)CO; CC1C(C(C(C(O1)OC2C(OC(C(C2O)
    O)OC3C(OC(C(C3O)O)O)C)CO)O)O)NC4C=C(C(C(
    C4O)O)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)C)O
    )O)O)O)O)CO; C[CH]1O[CH](O[CH]2[CH](O)[C
    H](O)[CH](O[CH]2CO)O[CH]3[CH](O)[CH](O)[
    CH](N[CH]4[CH](C)O[CH](O[CH]5[CH](O)[CH]
    (O)[CH](O[CH]5CO)O[CH]6[CH](C)O[CH](O)[C
    H](O)[CH]6O)[CH](O)[CH]4O)C=C3CO)[CH](O)
    [CH](O)[CH]1O    		 MODIFIED ACARBOSE HEXASACCHARIDE
    18262
    ABD    		 0 C36 H63 N O29 InChI=1S/C36H63NO29/c1-7-
    13(15(44)23(52)33(57-7)63
    -29-11(5-41)61-36(25(54)1
    9(29)48)65-28-10(4-40)59-
    32(56)22(51)18(28)47)37-3
    1-21(50)17(46)27(9(3-39)5
    8-31)64-35-26(55)20(49)30
    (12(6-42)62-35)66-34-24(5
    3)16(45)14(43)8(2-38)60-3
    4/h7-56H,2-6H2,1H3/t7-,8-
    ,9-,10-,11-,12-,13-,14-,1
    5+,16+,17-,18-,19-,20-,21
    -,22-,23-,24-,25-,26-,27-
    ,28-,29-,30-,31+,32-,33-,
    34-,35-,36-/m1/s1;
    XYLYUKMDEOTGPI-LNGBAUQKSA-N    		 CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(
    C3O)O)O)CO)CO)O)O)NC4C(C(C(C(O4)CO)OC5C(
    C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)O)O)O)O)O
    )O; C[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH]
    (O[CH]2CO)O[CH]3[CH](O)[CH](O)[CH](O)O[C
    H]3CO)[CH](O)[CH](O)[CH]1N[CH]4O[CH](CO)
    [CH](O[CH]5O[CH](CO)[CH](O[CH]6O[CH](CO)
    [CH](O)[CH](O)[CH]6O)[CH](O)[CH]5O)[CH](
    O)[CH]4O; 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)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O
    )O)O)CO)CO)O)O)N[C@@H]4[C@@H]([C@H]([C@@
    H]([C@H](O4)CO)O[C@@H]5[C@@H]([C@H]([C@@
    H]([C@H](O5)CO)O[C@@H]6[C@@H]([C@H]([C@@
    H]([C@H](O6)CO)O)O)O)O)O)O)O; C[C@H]1O[C
    @H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H
    ]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C
    @@H]3CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]4O
    [C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](
    O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6
    O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O; O(C1C
    (OC(O)C(O)C1O)CO)C6OC(C(OC5OC(C)C(NC4OC(
    CO)C(OC3OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O
    )C3O)C(O)C4O)C(O)C5O)C(O)C6O)CO    		 ACARBOSE DERIVED HEXASACCHARIDE
    18263
    ABE
    DB02590    		 12 C6 H12 O4 InChI=1S/C6H12O4/c1-3-4(7
    )2-5(8)6(9)10-3/h3-9H,2H2
    ,1H3/t3-,4-,5-,6+/m1/s1;
    KYPWIZMAJMNPMJ-KAZBKCHUSA-N    		 CC1C(CC(C(O1)O)O)O; C[C@@H]1[C@@H](C[C@H
    ]([C@H](O1)O)O)O; C[CH]1O[CH](O)[CH](O)C
    [CH]1O; OC1C(OC(O)C(O)C1)C; C[C@H]1O[C@H
    ](O)[C@H](O)C[C@H]1O    		 alpha-D-Abequopyranose;
    alpha-D-Abequose;
    3,6-dideoxy-alpha-D-xylo-hexopyranose;
    3,6-dideoxy-alpha-D-gulopyranose;
    3,6-dideoxy-alpha-D-galactopyranose;
    3-deoxy-alpha-D-fucopyranose;
    D-Abequose;
    Abequose
    18264
    ABF
    CHEMBL1230787
    DB04127
    ZINC000004521831    		 3 C5 H11 O8 P InChI=1S/C5H11O8P/c6-3-2(
    1-12-14(9,10)11)13-5(8)4(
    3)7/h2-8H,1H2,(H2,9,10,11
    )/t2-,3-,4+,5-/m1/s1;
    KTVPXOYAKDPRHY-SQOUGZDYSA-N    		 C([C@@H]1[C@H]([C@@H]([C@@H](O1)O)O)O)OP
    (=O)(O)O; O[CH]1O[CH](CO[P](O)(O)=O)[CH]
    (O)[CH]1O; C(C1C(C(C(O1)O)O)O)OP(=O)(O)O
    ; O[C@@H]1O[C@H](CO[P](O)(O)=O)[C@@H](O)
    [C@@H]1O; O=P(O)(O)OCC1OC(O)C(O)C1O    		 5-O-phosphono-beta-D-arabinofuranose;
    BETA-D-ARABINOFURANOSE-5'-PHOSPHATE;
    5-O-phosphono-beta-D-arabinose;
    5-O-phosphono-D-arabinose;
    5-O-phosphono-arabinose
    18265
    ABG
    CHEMBL133463
    DB03909    		 0 C11 H18 N5 O12 P3 InChI=1S/C11H18N5O12P3/c1
    2-9-6-10(14-2-13-9)16(3-1
    5-6)11-8(18)7(17)5(27-11)
    1-26-31(24,25)28-30(22,23
    )4-29(19,20)21/h2-3,5,7-8
    ,11,17-18H,1,4H2,(H,22,23
    )(H,24,25)(H2,12,13,14)(H
    2,19,20,21)/t5-,7-,8-,11-
    /m1/s1;
    UFZTZBNSLXELAL-IOSLPCCCSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CO[P@](=O)(O)O[P@@](=O)(CP(=O)(O)
    O)O)O)O)N; Nc1ncnc2n(cnc12)[CH]3O[CH](CO
    [P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[CH](O
    )[CH]3O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](C
    O[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[C@@H
    ](O)[C@H]3O; O=P(O)(O)CP(=O)(O)OP(=O)(O)
    OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O; c1nc(c2
    c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(C
    P(=O)(O)O)O)O)O)N    		 ADENOSINE 5'-[BETA,GAMMA-METHYLENE]TRIPHOSPHATE
    18266
    ABH
    DB01983
    ZINC000169748469    		 29 C6 H15 B N O5 InChI=1S/C6H15BNO5/c8-5(6
    (9)10)3-1-2-4-7(11,12)13/
    h5,11-13H,1-4,8H2,(H,9,10
    )/q-1/t5-/m0/s1;
    BLVGFZFOWWBCCZ-YFKPBYRVSA-N    		 N[C@@H](CCCC[B-](O)(O)O)C(O)=O; O=C(O)C(
    N)CCCC[B-](O)(O)O; [B-](CCCCC(C(=O)O)N)(
    O)(O)O; [B-](CCCC[C@@H](C(=O)O)N)(O)(O)O
    ; N[CH](CCCC[B-](O)(O)O)C(O)=O    		 2(S)-AMINO-6-BORONOHEXANOIC ACID
    18267
    ABI
    DB01939    		 1 C8 H9 N4 InChI=1S/C8H8N4/c9-8(10)5
    -1-2-6-7(3-5)12-4-11-6/h1
    -4H,(H3,9,10)(H,11,12)/p+
    1;
    UHGFPMUGEQINGV-UHFFFAOYSA-O    		 NC(=[NH2+])c1ccc2nc[nH]c2c1; c1cc2c(cc1C
    (=[NH2+])N)[nH]cn2; n2c1ccc(cc1nc2)\C(=[
    NH2+])N    		 5-AMIDINO-BENZIMIDAZOLE
    18268
    ABJ
    CHEMBL1230790
    DB07335    		 2 C14 H15 N5 O InChI=1S/C14H15N5O/c1-8(2
    )19-14-11(13(15)16-7-17-1
    4)12(18-19)9-4-3-5-10(20)
    6-9/h3-8,20H,1-2H3,(H2,15
    ,16,17);
    MWYBBCLGEHZSCP-UHFFFAOYSA-N    		 CC(C)n1c2c(c(n1)c3cccc(c3)O)c(ncn2)N; CC
    (C)n1nc(c2cccc(O)c2)c3c(N)ncnc13; n1c(c2
    c(nc1)n(nc2c3cccc(O)c3)C(C)C)N    		 3-[4-AMINO-1-(1-METHYLETHYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL]PHENOL
    18269
    ABK    		 0 C5 H7 F2 N O3 InChI=1/C5H7F2NO3/c6-3(7)
    1-2(8)4(9)5(10)11/h2-3H,1
    ,8H2,(H,10,11)/t2-/m0/s1/
    f/h10H;
    SIDURDZMYAFRSX-YGDXHSIUDQ    		 C([C@@H](C(=O)C(=O)O)N)C(F)F; O=C(C(=O)O
    )C(N)CC(F)F; N[C@@H](CC(F)F)C(=O)C(O)=O;
    C(C(C(=O)C(=O)O)N)C(F)F; N[CH](CC(F)F)C
    (=O)C(O)=O    		 3-AMINO-5,5-DI-FLUORO-2-KETO-PENTAN-1-OIC ACID
    18270
    ABL
    DB04096
    ZINC000015787448    		 6 C12 H21 N O10 InChI=1S/C12H21NO10/c14-1
    -3-10(7(18)8(19)11(21)13-
    3)23-12-9(20)6(17)5(16)4(
    2-15)22-12/h3-10,12,14-20
    H,1-2H2,(H,13,21)/t3-,4-,
    5-,6+,7-,8-,9-,10-,12+/m1
    /s1;
    WXSNJJDPPISYEF-ZNLUKOTNSA-N    		 O=C2NC(C(OC1OC(C(O)C(O)C1O)CO)C(O)C2O)CO
    ; C([C@@H]1[C@H]([C@@H]([C@H](C(=O)N1)O)
    O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO
    )O)O)O)O; OC[C@H]1NC(=O)[C@H](O)[C@@H](O
    )[C@@H]1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]
    (O)[C@H]2O; C(C1C(C(C(C(=O)N1)O)O)OC2C(C
    (C(C(O2)CO)O)O)O)O; OC[CH]1NC(=O)[CH](O)
    [CH](O)[CH]1O[CH]2O[CH](CO)[CH](O)[CH](O
    )[CH]2O    		 (2R,3R,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-oxopiperidin-3-yl beta-D-glucopyranoside;
    5-amino-5-deoxy-cellobiono-1,5-lactam;
    (2R,3R,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-oxopiperidin-3-yl beta-D-glucoside;
    (2R,3R,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-oxopiperidin-3-yl D-glucoside;
    (2R,3R,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-oxopiperidin-3-yl glucoside
    18271
    ABM
    DB02798
    ZINC000003914599    		 4 C11 H16 N5 O6 P InChI=1S/C11H16N5O6P/c1-2
    3(19,20)21-2-5-7(17)8(18)
    11(22-5)16-4-15-6-9(12)13
    -3-14-10(6)16/h3-5,7-8,11
    ,17-18H,2H2,1H3,(H,19,20)
    (H2,12,13,14)/t5-,7-,8-,1
    1-/m1/s1;
    PXSSQXBLDTZHLF-IOSLPCCCSA-N    		 C[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@
    H]1O)n2cnc3c(N)ncnc23; O=P(O)(OCC3OC(n2c
    nc1c(ncnc12)N)C(O)C3O)C; C[P](O)(=O)OC[C
    H]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23;
    CP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)
    O; C[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@
    H](O1)n2cnc3c2ncnc3N)O)O    		 METHYL PHOSPHONIC ACID ADENOSINE ESTER;
    ALPHA-METHYLENE ADENOSINE MONOPHOSPHATE
    18272
    ABN
    CHEMBL522
    DB02464
    ZINC000006096244    		 37 C7 H9 N InChI=1S/C7H9N/c8-6-7-4-2
    -1-3-5-7/h1-5H,6,8H2;
    WGQKYBSKWIADBV-UHFFFAOYSA-N    		 c1ccc(cc1)CN; NCc1ccccc1 BENZYLAMINE
    18273
    ABO
    DB07336
    ZINC000014961815    		 1 C21 H16 N4 O2 InChI=1S/C21H16N4O2/c1-27
    -19-11-13(7-9-18(19)26)12
    -6-8-14-17(10-12)24-25-20
    (14)21-22-15-4-2-3-5-16(1
    5)23-21/h2-11,26H,1H3,(H,
    22,23)(H,24,25);
    GYPHGCGOSZJXOT-UHFFFAOYSA-N    		 Oc5ccc(c1ccc2c(c1)nnc2c3nc4ccccc4n3)cc5O
    C; COc1cc(ccc1O)c2ccc3c(c2)[nH]nc3c4[nH]
    c5ccccc5n4; COc1cc(ccc1O)c2ccc3c([nH]nc3
    c4[nH]c5ccccc5n4)c2    		 4-[3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOL-6-YL]-2-METHOXYPHENOL
    18274
    ABP
    CHEMBL1230795
    DB04554
    ZINC000013548110    		 1 C10 H14 Br N5 O10 P2 InChI=1S/C10H14BrN5O10P2/
    c11-10-15-4-7(12)13-2-14-
    8(4)16(10)9-6(18)5(17)3(2
    5-9)1-24-28(22,23)26-27(1
    9,20)21/h2-3,5-6,9,17-18H
    ,1H2,(H,22,23)(H2,12,13,1
    4)(H2,19,20,21)/t3-,5-,6-
    ,9-/m1/s1;
    KVVVTFSHHQCHNZ-UUOKFMHZSA-N    		 Nc1ncnc2n([CH]3O[CH](CO[P](O)(=O)O[P](O)
    (O)=O)[CH](O)[CH]3O)c(Br)nc12; c1nc(c2c(
    n1)n(c(n2)Br)[C@H]3[C@@H]([C@@H]([C@H](O
    3)CO[P@@](=O)(O)OP(=O)(O)O)O)O)N; Nc1ncn
    c2n([C@@H]3O[C@H](CO[P@](O)(=O)O[P](O)(O
    )=O)[C@@H](O)[C@H]3O)c(Br)nc12; c1nc(c2c
    (n1)n(c(n2)Br)C3C(C(C(O3)COP(=O)(O)OP(=O
    )(O)O)O)O)N; O=P(O)(O)OP(=O)(O)OCC3OC(n2
    c(Br)nc1c(ncnc12)N)C(O)C3O    		 8-BROMOADENOSINE-5'-DIPHOSPHATE
    18275
    ABQ
    CHEMBL1938415
    ZINC000073223440    		 1 C24 H24 F N7 O2 InChI=1S/C24H24FN7O2/c1-1
    3(2)32-9-16(21-23(26)28-1
    2-29-24(21)32)22(33)18-7-
    27-8-20(30-18)31-19-11-34
    -10-17(19)14-3-5-15(25)6-
    4-14/h3-9,12-13,17,19H,10
    -11H2,1-2H3,(H,30,31)(H2,
    26,28,29)/t17-,19-/m1/s1;
    YXZBQCQAYNRRFP-IEBWSBKVSA-N    		 CC(C)n1cc(c2c1ncnc2N)C(=O)c3cncc(n3)NC4C
    OCC4c5ccc(cc5)F; Fc1ccc(cc1)C5COCC5Nc4nc
    (C(=O)c3c2c(ncnc2n(c3)C(C)C)N)cnc4; CC(C
    )n1cc(C(=O)c2cncc(N[CH]3COC[CH]3c4ccc(F)
    cc4)n2)c5c(N)ncnc15; CC(C)n1cc(C(=O)c2cn
    cc(N[C@@H]3COC[C@@H]3c4ccc(F)cc4)n2)c5c(
    N)ncnc15; CC(C)n1cc(c2c1ncnc2N)C(=O)c3cn
    cc(n3)N[C@@H]4COC[C@@H]4c5ccc(cc5)F    		 [4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl](6-{[(3S,4R)-4-(4-fluorophenyl)tetrahydrofuran-3-yl]amino}pyrazin-2-yl)methanone
    18276
    ABR
    ZINC000058660404    		 0 C18 H22 N5 O7 P InChI=1S/C18H22N5O7P/c24-
    12-6-15(30-14(12)8-29-31(
    26,27)28)23-10-22-16-17(2
    0-9-21-18(16)23)19-7-13(2
    5)11-4-2-1-3-5-11/h1-5,9-
    10,12-15,24-25H,6-8H2,(H,
    19,20,21)(H2,26,27,28)/t1
    2-,13-,14+,15+/m0/s1;
    XQQQZMWASYSYAT-BYNSBNAKSA-N    		 c1ccc(cc1)[C@H](CNc2c3c(ncn2)n(cn3)[C@H]
    4C[C@@H]([C@H](O4)COP(=O)(O)O)O)O; O[CH]
    1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c(NC[CH
    ](O)c4ccccc4)ncnc23; O=P(O)(O)OCC4OC(n2c
    nc1c(ncnc12)NCC(O)c3ccccc3)CC4O; O[C@H]1
    C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(NC
    [C@H](O)c4ccccc4)ncnc23; c1ccc(cc1)C(CNc
    2c3c(ncn2)n(cn3)C4CC(C(O4)COP(=O)(O)O)O)
    O    		 (R)-(N-PHENYL-2-HYDROXY-ETHYL)-2'-DEOXY-ADENOSINE-5'-MONOPHOSPHATE
    18277
    ABS
    ZINC000058626911    		 0 C18 H22 N5 O7 P InChI=1S/C18H22N5O7P/c24-
    12-6-15(30-14(12)8-29-31(
    26,27)28)23-10-22-16-17(2
    0-9-21-18(16)23)19-7-13(2
    5)11-4-2-1-3-5-11/h1-5,9-
    10,12-15,24-25H,6-8H2,(H,
    19,20,21)(H2,26,27,28)/t1
    2-,13+,14+,15+/m0/s1;
    XQQQZMWASYSYAT-GBJTYRQASA-N    		 O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2c
    nc3c(NC[C@@H](O)c4ccccc4)ncnc23; c1ccc(c
    c1)[C@@H](CNc2c3c(ncn2)n(cn3)[C@H]4C[C@@
    H]([C@H](O4)COP(=O)(O)O)O)O; O[CH]1C[CH]
    (O[CH]1CO[P](O)(O)=O)n2cnc3c(NC[CH](O)c4
    ccccc4)ncnc23; O=P(O)(O)OCC4OC(n2cnc1c(n
    cnc12)NCC(O)c3ccccc3)CC4O; c1ccc(cc1)C(C
    Nc2c3c(ncn2)n(cn3)C4CC(C(O4)COP(=O)(O)O)
    O)O    		 (S)-(N-PHENYL-2-HYDROXY-ETHYL)-2'-DEOXY-ADENOSINE-5'-MONOPHOSPHATE
    18278
    ABT
    ZINC000263621298    		 2 C10 H17 B N5 O12 P3 InChI=1S/C10H17BN5O12P3/c
    1-5-3-16(10(18)13-9(5)17)
    8-2-6(14-15-12)7(26-8)4-2
    5-29(11,19)27-31(23,24)28
    -30(20,21)22/h3,6-8,11,19
    H,2,4H2,1H3,(H,23,24)(H,1
    3,17,18)(H2,20,21,22)/t6-
    ,7+,8+,29+/m0/s1;
    YRFDNFJEDDBNDW-NYNRLPRQSA-N    		 CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](C
    O[P@](O)(=B)O[P](O)(=O)O[P](O)(O)=O)O2)C
    (=O)NC1=O; B=P(O)(OC[C@@H]1[C@H](C[C@@H]
    (O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])O[P@]
    (=O)(O)OP(=O)(O)O; CC1=CN([CH]2C[CH](N=[
    N+]=[N-])[CH](CO[P](O)(=B)O[P](O)(=O)O[P
    ](O)(O)=O)O2)C(=O)NC1=O; O=P(O)(O)OP(=O)
    (O)OP(=B)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)C)
    CC2\N=[N+]=[N-]; B=P(O)(OCC1C(CC(O1)N2C=
    C(C(=O)NC2=O)C)N=[N+]=[N-])OP(=O)(O)OP(=
    O)(O)O    		 3'-AZIDO-3'-DEOXY-THYMIDINE-5'-ALPHA BORANO TRIPHOSPHATE
    18279
    ABU
    CHEMBL96
    DB02530
    ZINC000001532620    		 601 C4 H9 N O2 InChI=1S/C4H9NO2/c5-3-1-2
    -4(6)7/h1-3,5H2,(H,6,7);
    BTCSSZJGUNDROE-UHFFFAOYSA-N    		 NCCCC(O)=O; O=C(O)CCCN; C(CC(=O)O)CN GAMMA-AMINO-BUTANOIC ACID;
    GAMMA(AMINO)-BUTYRIC ACID
    18280
    ABV
    CHEMBL329785
    ZINC000006476824    		 14 C7 H6 N2 S InChI=1S/C7H6N2S/c8-7-9-5
    -3-1-2-4-6(5)10-7/h1-4H,(
    H2,8,9);
    UHGULLIUJBCTEF-UHFFFAOYSA-N    		 c1ccc2c(c1)nc(s2)N; Nc1sc2ccccc2n1; n1c2
    ccccc2sc1N    		 1,3-benzothiazol-2-amine;
    2-Aminobenzothiazole
    18281
    ABW
    CHEMBL183817
    DB03257
    ZINC000005962783    		 1 C14 H23 N O6 InChI=1S/C14H23NO6/c1-7(2
    )5-10(15-8(3)16)12-9(14(1
    9)20-4)6-11(21-12)13(17)1
    8/h7,9-12H,5-6H2,1-4H3,(H
    ,15,16)(H,17,18)/t9-,10+,
    11-,12-/m1/s1;
    MUJPWSPVNZGJOW-WRWGMCAJSA-N    		 COC(=O)[CH]1C[CH](O[CH]1[CH](CC(C)C)NC(C
    )=O)C(O)=O; COC(=O)[C@@H]1C[C@@H](O[C@H]
    1[C@H](CC(C)C)NC(C)=O)C(O)=O; CC(C)CC(C1
    C(CC(O1)C(=O)O)C(=O)OC)NC(=O)C; CC(C)C[C
    @@H]([C@H]1[C@@H](C[C@@H](O1)C(=O)O)C(=O
    )OC)NC(=O)C; O=C(NC(C1OC(C(=O)O)CC1C(=O)
    OC)CC(C)C)C    		 5-[1-(ACETYLAMINO)-3-METHYLBUTYL]-2,5-ANHYDRO-3,4-DIDEOXY-4-(METHOXYCARBONYL)PENTONIC ACID
    18282
    ABX
    CHEMBL369125
    ZINC000005962782    		 1 C14 H24 N2 O5 InChI=1S/C14H24N2O5/c1-7(
    2)5-10(15-8(3)17)12-9(14(
    20)21-4)6-11(16-12)13(18)
    19/h7,9-12,16H,5-6H2,1-4H
    3,(H,15,17)(H,18,19)/t9-,
    10+,11-,12-/m1/s1;
    OXAVBPLKPVSWSQ-WRWGMCAJSA-N    		 CC(C)CC(C1C(CC(N1)C(=O)O)C(=O)OC)NC(=O)C
    ; COC(=O)[C@@H]1C[C@@H](N[C@H]1[C@H](CC(
    C)C)NC(C)=O)C(O)=O; O=C(NC(C1NC(C(=O)O)C
    C1C(=O)OC)CC(C)C)C; CC(C)C[C@@H]([C@H]1[
    C@@H](C[C@@H](N1)C(=O)O)C(=O)OC)NC(=O)C;
    COC(=O)[CH]1C[CH](N[CH]1[CH](CC(C)C)NC(
    C)=O)C(O)=O    		 5-[1-(ACETYLAMINO)-3-METHYLBUTYL]-4-(METHOXYCARBONYL)PROLINE
    18283
    ABY
    DB02943
    ZINC000006484319    		 8 C17 H25 N3 O5 S InChI=1S/C17H25N3O5S/c1-2
    5-13-6-4-12(5-7-13)10-26-
    11-14(17(24)19-9-16(22)23
    )20-15(21)3-2-8-18/h4-7,1
    4H,2-3,8-11,18H2,1H3,(H,1
    9,24)(H,20,21)(H,22,23)/t
    14-/m0/s1;
    OMOPDEZZBQHMGS-AWEZNQCLSA-N    		 COc1ccc(CSC[CH](NC(=O)CCCN)C(=O)NCC(O)=O
    )cc1; COc1ccc(cc1)CSCC(C(=O)NCC(=O)O)NC(
    =O)CCCN; COc1ccc(CSC[C@H](NC(=O)CCCN)C(=
    O)NCC(O)=O)cc1; COc1ccc(cc1)CSC[C@@H](C(
    =O)NCC(=O)O)NC(=O)CCCN; O=C(O)CNC(=O)C(N
    C(=O)CCCN)CSCc1ccc(OC)cc1    		 N-(4-AMINOBUTANOYL)-S-(4-METHOXYBENZYL)-L-CYSTEINYLGLYCINE
    18284
    ABZ
    CHEMBL313405
    DB07337
    ZINC000003605954    		 1 C19 H14 Cl N7 InChI=1S/C19H14ClN7/c20-1
    5-5-6-16-13(7-8-23-16)14(
    15)9-17-25-18(22)27-19(26
    -17)24-12-3-1-11(10-21)2-
    4-12/h1-8,23H,9H2,(H3,22,
    24,25,26,27);
    SOKOHDQTKSROQZ-UHFFFAOYSA-N    		 c1cc(ccc1C#N)Nc2nc(nc(n2)N)Cc3c4cc[nH]c4
    ccc3Cl; Nc1nc(Cc2c(Cl)ccc3[nH]ccc23)nc(N
    c4ccc(cc4)C#N)n1; N#Cc1ccc(cc1)Nc2nc(nc(
    n2)Cc3c(Cl)ccc4c3ccn4)N    		 4-[4-AMINO-6-(5-CHLORO-1H-INDOL-4-YLMETHYL)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE
    18285
    AC0
    CHEMBL274467
    DB04619
    ZINC000000896628    		 5 C8 H8 O InChI=1S/C8H8O/c1-7(9)8-5
    -3-2-4-6-8/h2-6H,1H3;
    KWOLFJPFCHCOCG-UHFFFAOYSA-N    		 O=C(c1ccccc1)C; CC(=O)c1ccccc1 1-PHENYLETHANONE;
    ACETOPHENONE
    18286
    AC1
    DB02218
    ZINC000058638973    		 215 C13 H23 N O8 InChI=1S/C13H23NO8/c1-4-7
    (10(18)12(20)13(21)22-4)1
    4-6-2-5(3-15)8(16)11(19)9
    (6)17/h2,4,6-21H,3H2,1H3/
    t4-,6+,7-,8-,9+,10+,11+,1
    2-,13+/m1/s1;
    RBZIIHWPZWOIDU-ZCGMLSCUSA-N    		 CC1C(C(C(C(O1)O)O)O)NC2C=C(C(C(C2O)O)O)C
    O; C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1N[CH
    ]2C=C(CO)[CH](O)[CH](O)[CH]2O; C[C@@H]1[
    C@H]([C@@H]([C@H]([C@H](O1)O)O)O)N[C@H]2
    C=C([C@H]([C@@H]([C@H]2O)O)O)CO; OC2C(NC
    1C=C(CO)C(O)C(O)C1O)C(OC(O)C2O)C; C[C@H]
    1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]
    2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O    		 4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose;
    6-METHYL-5-(4,5,6-TRIHYDROXY-3-HYDROXYMETHYL-CYCLOHEX-2-ENYLAMINO)-TETRAHYDRO-PYRAN-2,3,4-TRIOL;
    4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucose;
    4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-D-glucose;
    4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-glucose
    18287
    AC2
    CHEMBL184
    DB00787
    ZINC000001530555    		 15 C8 H11 N5 O3 InChI=1S/C8H11N5O3/c9-8-1
    1-6-5(7(15)12-8)10-3-13(6
    )4-16-2-1-14/h3,14H,1-2,4
    H2,(H3,9,11,12,15);
    MKUXAQIIEYXACX-UHFFFAOYSA-N    		 c1nc2c(n1COCCO)N=C(NC2=O)N; O=C1c2ncn(c2
    N=C(N1)N)COCCO; NC1=Nc2n(COCCO)cnc2C(=O)
    N1    		 9-HYROXYETHOXYMETHYLGUANINE
    18288
    AC4
    CHEMBL483849
    DB01700    		 0 C9 H15 N4 O8 P InChI=1/C9H15N4O8P/c10-7-
    4(8(11)16)12-2-13(7)9-6(1
    5)5(14)3(21-9)1-20-22(17,
    18)19/h2-3,5-6,9,14-15H,1
    ,10H2,(H2,11,16)(H2,17,18
    ,19)/t3-,5-,6-,9-/m1/s1/f
    /h17-18H,11H2;
    NOTGFIUVDGNKRI-JBGRYKIDDP    		 c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO
    P(=O)(O)O)O)O)N)C(=O)N; NC(=O)c1ncn([CH]
    2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)c1N;
    O=C(c1ncn(c1N)C2OC(C(O)C2O)COP(=O)(O)O)N
    ; c1nc(c(n1C2C(C(C(O2)COP(=O)(O)O)O)O)N)
    C(=O)N; NC(=O)c1ncn([C@@H]2O[C@H](CO[P](
    O)(O)=O)[C@@H](O)[C@H]2O)c1N    		 AMINOIMIDAZOLE 4-CARBOXAMIDE RIBONUCLEOTIDE;
    AICAR
    18289
    AC5
    CHEMBL295830
    DB04620
    ZINC000000001234    		 2 C6 H11 N O2 InChI=1S/C6H11NO2/c7-6(5(
    8)9)3-1-2-4-6/h1-4,7H2,(H
    ,8,9);
    NILQLFBWTXNUOE-UHFFFAOYSA-N    		 NC1(CCCC1)C(O)=O; O=C(O)C1(N)CCCC1; C1CC
    C(C1)(C(=O)O)N    		 1-AMINOCYCLOPENTANECARBOXYLIC ACID;
    CYCLO-LEUCINE
    18290
    AC6
    CHEMBL201083
    ZINC000000330136    		 4 C8 H8 O2 InChI=1S/C8H8O2/c1-6(9)7-
    2-4-8(10)5-3-7/h2-5,10H,1
    H3;
    TXFPEBPIARQUIG-UHFFFAOYSA-N    		 CC(=O)c1ccc(O)cc1; O=C(c1ccc(O)cc1)C; CC
    (=O)c1ccc(cc1)O    		 P-HYDROXYACETOPHENONE
    18291
    AC7
    CHEMBL110610
    ZINC000026850341    		 1 C27 H26 N2 O8 InChI=1S/C27H26N2O8/c1-33
    -23(30)9-7-6-8-20(16-10-1
    8(14-28)24(34-2)21(12-16)
    26(31)36-4)17-11-19(15-29
    )25(35-3)22(13-17)27(32)3
    7-5/h8,10-13H,6-7,9H2,1-5
    H3;
    KTXLKUASBPHAEE-UHFFFAOYSA-N    		 COC(=O)CCC\C=C(/c1cc(C#N)c(OC)c(c1)C(=O)
    OC)c2cc(C#N)c(OC)c(c2)C(=O)OC; COC(=O)CC
    CC=C(c1cc(C#N)c(OC)c(c1)C(=O)OC)c2cc(C#N
    )c(OC)c(c2)C(=O)OC; COc1c(cc(cc1C(=O)OC)
    C(=CCCCC(=O)OC)c2cc(c(c(c2)C(=O)OC)OC)C#
    N)C#N    		 dimethyl 3,3'-(6-methoxy-6-oxohex-1-ene-1,1-diyl)bis(5-cyano-6-methoxybenzoate)
    18292
    AC8
    ZINC000205359572    		 2 C21 H37 N7 O19 P4 S InChI=1S/C21H37N7O19P4S/c
    1-21(2,16(30)19(31)24-4-3
    -12(29)23-5-6-52)8-43-51(
    40,41)47-50(38,39)42-7-11
    -14(45-48(32,33)34)15(46-
    49(35,36)37)20(44-11)28-1
    0-27-13-17(22)25-9-26-18(
    13)28/h9-11,14-16,20,30,5
    2H,3-8H2,1-2H3,(H,23,29)(
    H,24,31)(H,38,39)(H,40,41
    )(H2,22,25,26)(H2,32,33,3
    4)(H2,35,36,37)/t11-,14-,
    15-,16+,20-/m1/s1;
    SAXULFDJRFDTDN-IBOSZNHHSA-N    		 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2
    cnc3c2ncnc3N)OP(=O)(O)O)OP(=O)(O)O)C(C(=
    O)NCCC(=O)NCCS)O; CC(C)(CO[P](O)(=O)O[P]
    (O)(=O)OC[C@H]1O[C@H]([C@H](O[P](O)(O)=O
    )[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C
    @@H](O)C(=O)NCCC(=O)NCCS; CC(C)(CO[P](O)
    (=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O[P](O)
    (O)=O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
    )[CH](O)C(=O)NCCC(=O)NCCS; O=C(NCCS)CCNC
    (=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC
    (n2cnc1c(ncnc12)N)C(OP(=O)(O)O)C3OP(=O)(
    O)O; CC(C)(CO[P@](=O)(O)O[P@](=O)(O)OC[C
    @@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3
    N)OP(=O)(O)O)OP(=O)(O)O)[C@H](C(=O)NCCC(
    =O)NCCS)O    		 [(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-bis(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl dihydrogen diphosphate
    18293
    AC9    		 0 C15 H21 Cr O6 InChI=1S/3C5H8O2.Cr/c3*1-
    4(6)3-5(2)7;/h3*3,6H,1-2H
    3;/q;;;+3/p-3/b3*4-3-;;
    JWORPXLMBPOPPU-LNTINUHCSA-K    		 CC1=CC(=O[Cr]23(O1)(OC(=CC(=O2)C)C)OC(=C
    C(=O3)C)C)C; CC(=O)C=C(C)O[Cr](OC(=CC(=O
    )C)C)OC(=CC(=O)C)C    		 TRISACETYLACETONATOCHROMIUM(III)
    18294
    ACA
    CHEMBL1046
    DB00513
    ZINC000001529425    		 31 C6 H13 N O2 InChI=1S/C6H13NO2/c7-5-3-
    1-2-4-6(8)9/h1-5,7H2,(H,8
    ,9);
    SLXKOJJOQWFEFD-UHFFFAOYSA-N    		 O=C(O)CCCCCN; C(CCC(=O)O)CCN; NCCCCCC(O)
    =O    		 6-AMINOHEXANOIC ACID;
    AMINOCAPROIC ACID
    18295
    ACB
    DB04313
    ZINC000001677332    		 1 C5 H9 N O4 InChI=1S/C5H9NO4/c1-2(4(7
    )8)3(6)5(9)10/h2-3H,6H2,1
    H3,(H,7,8)(H,9,10)/t2-,3+
    /m0/s1;
    LXRUAYBIUSUULX-STHAYSLISA-N    		 C[C@@H]([C@@H](N)C(O)=O)C(O)=O; CC(C(C(=
    O)O)N)C(=O)O; C[CH]([CH](N)C(O)=O)C(O)=O
    ; C[C@@H]([C@H](C(=O)O)N)C(=O)O; O=C(O)C
    (N)C(C(=O)O)C    		 3-METHYL-BETA-D-ASPARTIC ACID;
    (3S)-3-methyl-D-aspartic acid;
    D-METHYL ASPARTIC ACID
    18296
    ACC    		 1 C13 H24 N3 O6 S2 InChI=1S/C13H23N3O6S2/c1-
    24-6-9(13(21)22)16-11(18)
    8(5-23)15-10(17)4-2-3-7(1
    4)12(19)20/h7-9,23H,2-6,1
    4H2,1H3,(H,15,17)(H,16,18
    )(H,19,20)(H,21,22)/p+1/t
    7-,8-,9+/m0/s1;
    FTCBRKCNMSXWJP-XHNCKOQMSA-O    		 O=C(O)C(NC(=O)C(NC(=O)CCCC(C(=O)O)[NH3+]
    )CS)CSC; CSCC(C(=O)O)NC(=O)C(CS)NC(=O)CC
    CC(C(=O)O)[NH3+]; CSC[CH](NC(=O)[CH](CS)
    NC(=O)CCC[CH]([NH3+])C(O)=O)C(O)=O; CSC[
    C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H]([NH3
    +])C(O)=O)C(O)=O; CSC[C@H](C(=O)O)NC(=O)
    [C@H](CS)NC(=O)CCC[C@@H](C(=O)O)[NH3+]    		 N-[N-[2-AMINO-6-OXO-HEXANOIC ACID-6-YL]CYSTEINYL]-S-METHYLCYSTEINE
    18297
    ACD
    CHEMBL15594
    DB04557
    ZINC000004474696    		 80 C20 H32 O2 InChI=1S/C20H32O2/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-17-18-19-20(21)22
    /h6-7,9-10,12-13,15-16H,2
    -5,8,11,14,17-19H2,1H3,(H
    ,21,22)/b7-6-,10-9-,13-12
    -,16-15-;
    YZXBAPSDXZZRGB-DOFZRALJSA-N    		 CCCCC/C=C\C\C=C/C/C=C\C\C=C/CCCC(O)=O; O
    =C(O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC; CC
    CCCC=CCC=CCC=CCC=CCCCC(=O)O; CCCCC\C=C/C
    \C=C/C\C=C/C\C=C/CCCC(=O)O; CCCCCC=CCC=C
    CC=CCC=CCCCC(O)=O    		 ARACHIDONIC ACID
    18298
    ACE
    CHEMBL170365    		 1 C2 H4 O InChI=1S/C2H4O/c1-2-3/h2H
    ,1H3;
    IKHGUXGNUITLKF-UHFFFAOYSA-N    		 CC=O; O=CC ACETYL GROUP
    18299
    ACF
    CHEMBL1230804
    ZINC000024802898    		 1 C18 H24 Cl N3 O4 InChI=1S/C18H24ClN3O4/c19
    -14-5-3-11(18(24)25)8-16(
    14)26-10-12-4-6-15(21-12)
    17(23)22-7-1-2-13(22)9-20
    /h3,5,8,12-13,15,21H,1-2,
    4,6-7,9-10,20H2,(H,24,25)
    /t12-,13+,15+/m1/s1;
    DUMYZIXJYDQLTO-IPYPFGDCSA-N    		 O=C(O)c3cc(OCC2NC(C(=O)N1C(CN)CCC1)CC2)c
    (Cl)cc3; c1cc(c(cc1C(=O)O)OCC2CCC(N2)C(=
    O)N3CCCC3CN)Cl; c1cc(c(cc1C(=O)O)OC[C@H]
    2CC[C@H](N2)C(=O)N3CCC[C@H]3CN)Cl; NC[CH
    ]1CCCN1C(=O)[CH]2CC[CH](COc3cc(ccc3Cl)C(
    O)=O)N2; NC[C@@H]1CCCN1C(=O)[C@@H]2CC[C@
    H](COc3cc(ccc3Cl)C(O)=O)N2    		 3-{[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHOXY}-4-CHLOROBENZOIC ACID
    18300
    ACG
    DB04439
    ZINC000263620958    		 2 C31 H53 N O22 InChI=1S/C31H53NO22/c1-7-
    13(32-10-3-9(4-33)25(18(4
    0)15(10)37)52-30-23(45)17
    (39)14(36)8(2)49-30)16(38
    )22(44)29(48-7)53-27-12(6
    -35)51-31(24(46)20(27)42)
    54-26-11(5-34)50-28(47)21
    (43)19(26)41/h3,7-8,10-47
    H,4-6H2,1-2H3/t7-,8-,10+,
    11-,12-,13-,14-,15+,16+,1
    7+,18-,19-,20-,21-,22-,23
    -,24-,25-,26-,27-,28+,29-
    ,30-,31-/m1/s1;
    QWNATFSCUHKKDP-WYKVUHPSSA-N    		 C[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](N[C
    H]3[CH](C)O[CH](O[CH]4[CH](O)[CH](O)[CH]
    (O[CH]4CO)O[CH]5[CH](O)[CH](O)[CH](O)O[C
    H]5CO)[CH](O)[CH]3O)C=C2CO)[CH](O)[CH](O
    )[CH]1O; 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]2
    O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O
    )O)O)CO)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([
    C@H]4O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@
    H](O5)C)O)O)O)CO; C[C@H]1O[C@H](O[C@H]2[
    C@H](O)[C@@H](O)[C@@H](N[C@@H]3[C@@H](C)
    O[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C
    @@H]4CO)O[C@H]5[C@H](O)[C@@H](O)[C@@H](O
    )O[C@@H]5CO)[C@H](O)[C@H]3O)C=C2CO)[C@H]
    (O)[C@@H](O)[C@@H]1O; CC1C(C(C(C(O1)OC2C
    (OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)
    NC4C=C(C(C(C4O)O)OC5C(C(C(C(O5)C)O)O)O)C
    O; O(C1C(OC(O)C(O)C1O)CO)C5OC(C(OC4OC(C)
    C(NC3C=C(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C3
    O)C(O)C4O)C(O)C5O)CO    		 MODIFIED ACARBOSE PENTASACCHARIDE
    18301
    ACH
    CHEMBL667
    DB03128
    ZINC000003079336    		 113 C7 H16 N O2 InChI=1S/C7H16NO2/c1-7(9)
    10-6-5-8(2,3)4/h5-6H2,1-4
    H3/q+1;
    OIPILFWXSMYKGL-UHFFFAOYSA-N    		 O=C(OCC[N+](C)(C)C)C; CC(=O)OCC[N+](C)(C
    )C    		 ACETYLCHOLINE
    18302
    ACI
    CHEMBL1230806
    DB02120
    ZINC000005413017    		 23 C7 H13 N O4 InChI=1S/C7H13NO4/c8-4-1-
    3(2-9)5(10)7(12)6(4)11/h1
    ,4-7,9-12H,2,8H2/t4-,5+,6
    -,7-/m0/s1;
    XPHOBMULWMGEBA-VZFHVOOUSA-N    		 C1=C([C@H]([C@@H]([C@H]([C@H]1N)O)O)O)CO
    ; C1=C(C(C(C(C1N)O)O)O)CO; N[C@H]1C=C(CO
    )[C@@H](O)[C@H](O)[C@H]1O; N[CH]1C=C(CO)
    [CH](O)[CH](O)[CH]1O; OC1C(N)C=C(C(O)C1O
    )CO    		 6-AMINO-4-HYDROXYMETHYL-CYCLOHEX-4-ENE-1,2,3-TRIOL
    18303
    ACJ
    CHEMBL222440
    DB07338
    ZINC000002032367    		 7 C14 H7 Cl F3 N O5 InChI=1S/C14H7ClF3NO5/c15
    -10-5-7(14(16,17)18)1-4-1
    2(10)24-8-2-3-11(19(22)23
    )9(6-8)13(20)21/h1-6H,(H,
    20,21);
    NUFNQYOELLVIPL-UHFFFAOYSA-N    		 OC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+
    ]([O-])=O; c1cc(c(cc1C(F)(F)F)Cl)Oc2ccc(
    c(c2)C(=O)O)[N+](=O)[O-]; Clc2cc(ccc2Oc1
    cc(C(=O)O)c([N+]([O-])=O)cc1)C(F)(F)F    		 5-[2-CHLORO-4-(TRIFLUOROMETHYL)PHENOXY]-2-NITROBENZOIC ACID
    18304
    ACK
    ZINC000001564775    		 14 C10 H12 N5 O6 P InChI=1S/C10H12N5O6P/c11-
    8-5-9(13-2-12-8)15(3-14-5
    )10-7-6(4(1-16)19-10)20-2
    2(17,18)21-7/h2-4,6-7,10,
    16H,1H2,(H,17,18)(H2,11,1
    2,13)/t4-,6-,7-,10-/m1/s1;
    KMYWVDDIPVNLME-KQYNXXCUSA-N    		 c1nc(c2c(n1)n(cn2)C3C4C(C(O3)CO)OP(=O)(O
    4)O)N; c1nc(c2c(n1)n(cn2)[C@H]3[C@H]4[C@
    @H]([C@H](O3)CO)OP(=O)(O4)O)N; Nc1ncnc2n
    (cnc12)[CH]3O[CH](CO)[CH]4O[P](O)(=O)O[C
    H]34; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[
    C@H]4O[P](O)(=O)O[C@@H]34    		 2',3'- cyclic AMP
    18305
    ACL    		 0 C7 H15 Cl N4 O InChI=1S/C7H15ClN4O/c8-4-
    6(13)5(9)2-1-3-12-7(10)11
    /h5H,1-4,9H2,(H4,10,11,12
    )/t5-/m0/s1;
    VNDNKFJKUBLYQB-YFKPBYRVSA-N    		 C(CC(C(=O)CCl)N)CNC(=N)N; N[CH](CCCNC(N)
    =N)C(=O)CCl; N[C@@H](CCCNC(N)=N)C(=O)CCl
    ; ClCC(=O)C(N)CCCNC(=[N@H])N; C(C[C@@H](
    C(=O)CCl)N)CNC(=N)N    		 DEOXY-CHLOROMETHYL-ARGININE
    18306
    ACM
    CHEMBL16081
    DB02736
    ZINC000008034818    		 4 C2 H5 N O InChI=1S/C2H5NO/c1-2(3)4/
    h1H3,(H2,3,4);
    DLFVBJFMPXGRIB-UHFFFAOYSA-N    		 O=C(N)C; CC(N)=O; CC(=O)N ACETAMIDE
    18307
    ACN
    CHEMBL14253
    ZINC000000895111    		 20 C3 H6 O InChI=1S/C3H6O/c1-3(2)4/h
    1-2H3;
    CSCPPACGZOOCGX-UHFFFAOYSA-N    		 CC(C)=O; O=C(C)C; CC(=O)C ACETONE
    18308
    ACO
    CHEMBL1230809
    ZINC000008551095    		 924 C23 H38 N7 O17 P3 S InChI=1S/C23H38N7O17P3S/c
    1-12(31)51-7-6-25-14(32)4
    -5-26-21(35)18(34)23(2,3)
    9-44-50(41,42)47-49(39,40
    )43-8-13-17(46-48(36,37)3
    8)16(33)22(45-13)30-11-29
    -15-19(24)27-10-28-20(15)
    30/h10-11,13,16-18,22,33-
    34H,4-9H2,1-3H3,(H,25,32)
    (H,26,35)(H,39,40)(H,41,4
    2)(H2,24,27,28)(H2,36,37,
    38)/t13-,16-,17-,18+,22-/
    m1/s1;
    ZSLZBFCDCINBPY-ZSJPKINUSA-N    		 CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[
    P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C
    @H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)
    O)O; CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)
    (C)CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C
    @H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(
    N)ncnc23; O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(
    C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc
    12)N)C(O)C3OP(=O)(O)O)C; CC(=O)SCCNC(=O)
    CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O
    )(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)
    =O)n2cnc3c(N)ncnc23; CC(=O)SCCNC(=O)CCNC
    (=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(
    C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O    		 ACETYL COENZYME *A
    18309
    ACP
    CHEMBL133463
    DB03909
    ZINC000008295124    		 747 C11 H18 N5 O12 P3 InChI=1S/C11H18N5O12P3/c1
    2-9-6-10(14-2-13-9)16(3-1
    5-6)11-8(18)7(17)5(27-11)
    1-26-31(24,25)28-30(22,23
    )4-29(19,20)21/h2-3,5,7-8
    ,11,17-18H,1,4H2,(H,22,23
    )(H,24,25)(H2,12,13,14)(H
    2,19,20,21)/t5-,7-,8-,11-
    /m1/s1;
    UFZTZBNSLXELAL-IOSLPCCCSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O
    [P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O; O=
    P(O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(
    ncnc12)N)C(O)C3O; c1nc(c2c(n1)n(cn2)C3C(
    C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O
    )N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H
    ]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(CP(=O
    )(O)O)O)O)O)N; Nc1ncnc2n(cnc12)[C@@H]3O[
    C@H](CO[P@](O)(=O)O[P@](O)(=O)C[P](O)(O)
    =O)[C@@H](O)[C@H]3O    		 PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER;
    ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TRIPHOSPHATE
    18310
    ACQ
    DB03755
    ZINC000048015934    		 1 C11 H19 N5 O15 P4 InChI=1S/C11H19N5O15P4/c1
    2-9-6-10(14-2-13-9)16(3-1
    5-6)11-8(18)7(17)5(29-11)
    1-28-35(26,27)31-33(21,22
    )4-32(19,20)30-34(23,24)2
    5/h2-3,5,7-8,11,17-18H,1,
    4H2,(H,19,20)(H,21,22)(H,
    26,27)(H2,12,13,14)(H2,23
    ,24,25)/t5-,7-,8-,11-/m1/
    s1;
    ARRGHMSEJJFDME-IOSLPCCCSA-N    		 O=P(O)(O)OP(=O)(O)CP(=O)(O)OP(=O)(O)OCC3
    OC(n2cnc1c(ncnc12)N)C(O)C3O; c1nc(c2c(n1
    )n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O
    )(O)OP(=O)(O)O)O)O)O)N; c1nc(c2c(n1)n(cn
    2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=
    O)(O)O[P@](=O)(C[P@](=O)(O)OP(=O)(O)O)O)
    O)O)N; Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](
    O)(=O)O[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O
    )[CH](O)[CH]3O; Nc1ncnc2n(cnc12)[C@@H]3O
    [C@H](CO[P@](O)(=O)O[P@](O)(=O)C[P@@](O)
    (=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O    		 DIPHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER;
    ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TETRAPHOSPHATE
    18311
    ACR    		 0 C25 H43 N O18 InChI=1S/C25H43NO18/c1-6-
    11(26-8-2-7(3-27)12(30)15
    (33)13(8)31)14(32)19(37)2
    4(40-6)43-22-10(5-29)42-2
    5(20(38)17(22)35)44-21-9(
    4-28)41-23(39)18(36)16(21
    )34/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;
    XUFXOAAUWZOOIT-WVJZLWNXSA-N    		 C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C
    @H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[
    C@@H](O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@
    H]1N[C@H]4C=C(CO)[C@@H](O)[C@H](O)[C@H]4
    O; CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC
    (C(C3O)O)O)CO)CO)O)O)NC4C=C(C(C(C4O)O)O)
    CO; 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)O
    [C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)
    CO)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4
    O)O)O)CO; C[CH]1O[CH](O[CH]2[CH](O)[CH](
    O)[CH](O[CH]2CO)O[CH]3[CH](O)[CH](O)[CH]
    (O)O[CH]3CO)[CH](O)[CH](O)[CH]1N[CH]4C=C
    (CO)[CH](O)[CH](O)[CH]4O; O(C1C(OC(O)C(O
    )C1O)CO)C4OC(C(OC3OC(C)C(NC2C=C(CO)C(O)C
    (O)C2O)C(O)C3O)C(O)C4O)CO    		 ALPHA-ACARBOSE;
    1,4-DEOXY-4-((5-HYDROXYMETHYL-2,3,4-TRIHYDROXYCYCLOHEX-5,6-ENYL)AMINO)FRUCTOSE
    18312
    ACS
    DB03004
    ZINC000033774367    		 1 C13 H21 N3 O7 S2 InChI=1S/C13H21N3O7S2/c1-
    25(23)5-7(13(21)22)16-10(
    18)9(11(16)24)15-8(17)4-2
    -3-6(14)12(19)20/h6-7,9,1
    1,24H,2-5,14H2,1H3,(H,15,
    17)(H,19,20)(H,21,22)/t6-
    ,7+,9+,11+,25-/m0/s1;
    UFLVUEXXBDLOEJ-QUNHDKFLSA-N    		 O=S(CC(C(=O)O)N1C(=O)C(NC(=O)CCCC(C(=O)O
    )N)C1S)C; CS(=O)CC(C(=O)O)N1C(C(C1=O)NC(
    =O)CCCC(C(=O)O)N)S; C[S@](=O)C[C@H](C(=O
    )O)N1[C@@H]([C@@H](C1=O)NC(=O)CCC[C@@H](
    C(=O)O)N)S; C[S@](=O)C[C@@H](N1[C@H](S)[
    C@H](NC(=O)CCC[C@H](N)C(O)=O)C1=O)C(O)=O
    ; C[S](=O)C[CH](N1[CH](S)[CH](NC(=O)CCC[
    CH](N)C(O)=O)C1=O)C(O)=O    		 1-[(1S)-CARBOXY-2-(METHYLSULFINYL)ETHYL]-(3R)-[(5S)-5-AMINO-5-CARBOXYPENTANAMIDO]-(4R)-SULFANYLAZETIDIN-2-ONE
    18313
    ACT
    DB14511    		 408 C2 H3 O2 InChI=1S/C2H4O2/c1-2(3)4/
    h1H3,(H,3,4)/p-1;
    QTBSBXVTEAMEQO-UHFFFAOYSA-M    		 [O-]C(=O)C; CC(=O)[O-]; CC([O-])=O ACETATE ION
    18314
    ACU
    CHEMBL170365    		 0 C2 H4 O InChI=1/C2H4O/c1-2-3/h2H,
    1H3;
    IKHGUXGNUITLKF-UHFFFAOYAB    		 CC=O; O=CC ACETALDEHYDE
    18315
    ACV
    CHEMBL70421
    DB02025
    ZINC000003873037    		 43 C14 H25 N3 O6 S InChI=1S/C14H25N3O6S/c1-7
    (2)11(14(22)23)17-12(19)9
    (6-24)16-10(18)5-3-4-8(15
    )13(20)21/h7-9,11,24H,3-6
    ,15H2,1-2H3,(H,16,18)(H,1
    7,19)(H,20,21)(H,22,23)/t
    8-,9-,11+/m0/s1;
    BYEIJZFKOAXBBV-ATZCPNFKSA-N    		 O=C(NC(C(=O)O)C(C)C)C(NC(=O)CCCC(C(=O)O)
    N)CS; CC(C)[C@H](C(=O)O)NC(=O)[C@H](CS)N
    C(=O)CCC[C@@H](C(=O)O)N; CC(C)[CH](NC(=O
    )[CH](CS)NC(=O)CCC[CH](N)C(O)=O)C(O)=O;
    CC(C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H
    ](N)C(O)=O)C(O)=O; CC(C)C(C(=O)O)NC(=O)C
    (CS)NC(=O)CCCC(C(=O)O)N    		 L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE
    18316
    ACW
    ZINC000016052188    		 1 C15 H25 N3 O6 S InChI=1S/C15H25N3O6S/c1-1
    5(5-6-15)11(14(23)24)18-1
    2(20)9(7-25)17-10(19)4-2-
    3-8(16)13(21)22/h8-9,11,2
    5H,2-7,16H2,1H3,(H,17,19)
    (H,18,20)(H,21,22)(H,23,2
    4)/t8-,9-,11-/m0/s1;
    RSWNRYJZSUJOPA-QXEWZRGKSA-N    		 CC1(CC1)[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=
    O)CCC[C@@H](C(=O)O)N; CC1(CC1)C(C(=O)O)N
    C(=O)C(CS)NC(=O)CCCC(C(=O)O)N; CC1(CC1)[
    C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(
    O)=O)C(O)=O; O=C(NC(C(=O)O)C1(C)CC1)C(NC
    (=O)CCCC(C(=O)O)N)CS; CC1(CC1)[CH](NC(=O
    )[CH](CS)NC(=O)CCC[CH](N)C(O)=O)C(O)=O    		 D-(L-A-AMINOADIPOYL)-L-CYSTEINYL-B-METHYL-D-CYCLOPROPYLGLYCINE
    18317
    ACX
    CHEMBL1230813
    DB01909    		 0 C36 H60 O30 InChI=1S/C36H60O30/c37-1-
    7-25-13(43)19(49)31(55-7)
    62-26-8(2-38)57-33(21(51)
    15(26)45)64-28-10(4-40)59
    -35(23(53)17(28)47)66-30-
    12(6-42)60-36(24(54)18(30
    )48)65-29-11(5-41)58-34(2
    2(52)16(29)46)63-27-9(3-3
    9)56-32(61-25)20(50)14(27
    )44/h7-54H,1-6H2/t7-,8-,9
    -,10-,11-,12-,13-,14-,15-
    ,16-,17-,18-,19-,20-,21-,
    22-,23-,24-,25-,26-,27-,2
    8-,29-,30-,31-,32-,33-,34
    -,35-,36-/m1/s1;
    HFHDHCJBZVLPGP-RWMJIURBSA-N    		 C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[
    C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C
    @@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@
    @H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@
    H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H
    ]7[C@H](O[C@H](O2)[C@@H]([C@H]7O)O)CO)CO
    )CO)CO)CO)O)O)O; O1C7C(O)C(O)C(OC6C(O)C(
    O)C(OC5C(O)C(O)C(OC4C(O)C(O)C(OC3C(O)C(O
    )C(OC2C(OC1C(O)C2O)CO)OC3CO)OC4CO)OC5CO)
    OC6CO)OC7CO; C(C1C2C(C(C(O1)OC3C(OC(C(C3
    O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C
    (OC(C(C6O)O)OC7C(OC(O2)C(C7O)O)CO)CO)CO)
    CO)CO)O)O)O; OC[CH]1O[CH]2O[CH]3[CH](O)[
    CH](O)[CH](O[CH]3CO)O[CH]4[CH](O)[CH](O)
    [CH](O[CH]4CO)O[CH]5[CH](O)[CH](O)[CH](O
    [CH]5CO)O[CH]6[CH](O)[CH](O)[CH](O[CH]6C
    O)O[CH]7[CH](O)[CH](O)[CH](O[CH]7CO)O[CH
    ]1[CH](O)[CH]2O; OC[C@H]1O[C@@H]2O[C@H]3
    [C@H](O)[C@@H](O)[C@H](O[C@@H]3CO)O[C@H]
    4[C@H](O)[C@@H](O)[C@H](O[C@@H]4CO)O[C@H
    ]5[C@H](O)[C@@H](O)[C@H](O[C@@H]5CO)O[C@
    H]6[C@H](O)[C@@H](O)[C@H](O[C@@H]6CO)O[C
    @H]7[C@H](O)[C@@H](O)[C@H](O[C@@H]7CO)O[
    C@H]1[C@H](O)[C@H]2O    		 ALPHA-CYCLODEXTRIN (CYCLOHEXA-AMYLOSE)
    18318
    ACY
    CHEMBL539
    DB03166
    ZINC000005224164    		 2 C2 H4 O2 InChI=1S/C2H4O2/c1-2(3)4/
    h1H3,(H,3,4);
    QTBSBXVTEAMEQO-UHFFFAOYSA-N    		 CC(O)=O; CC(=O)O; O=C(O)C ACETIC ACID
    18319
    ACZ    		 2 C10 H16 N2 O2 InChI=1S/C10H16N2O2/c11-8
    -4-1-7(2-5-8)3-6-9(12)10(
    13)14/h1-2,4-5,7-9H,3,6,1
    1-12H2,(H,13,14)/t7-,8?,9
    -/m0/s1;
    LAJWZJCOWPUSOA-SMOXQLQSSA-N    		 C1=CC(C=CC1CCC(C(=O)O)N)N; N[C@@H](CC[C@
    @H]1C=C[C@@H](N)C=C1)C(O)=O; O=C(O)C(N)C
    CC1C=CC(N)C=C1; C1=CC(C=CC1CC[C@@H](C(=O
    )O)N)N; N[CH](CC[CH]1C=C[CH](N)C=C1)C(O)
    =O    		 CIS-AMICLENOMYCIN;
    2-AMINO-4-(4-AMINO-CYCLOHEXA-2,5-DIENYL)-BUTYRIC ACID
    18320
    AD1
    DB07339
    ZINC000001600115    		 2 C9 H9 N O3 InChI=1S/C9H9NO3/c1-10-4-
    9(13)5-2-7(11)8(12)3-6(5)
    10/h2-3,9,13H,4H2,1H3/t9-
    /m1/s1;
    RPHLQSHHTJORHI-SECBINFHSA-N    		 CN1CC(C2=CC(=O)C(=O)C=C21)O; O=C1C=C2C(=
    CC1=O)N(CC2O)C; CN1C[C@H](C2=CC(=O)C(=O)
    C=C21)O; CN1C[CH](O)C2=CC(=O)C(=O)C=C12;
    CN1C[C@@H](O)C2=CC(=O)C(=O)C=C12    		 (3S)-3-hydroxy-1-methyl-2,3-dihydro-1H-indole-5,6-dione
    18321
    AD2
    CHEMBL1230817    		 0 C10 H15 N5 O9 P2 InChI=1S/C10H15N5O9P2/c11
    -9-8-10(13-3-12-9)15(4-14
    -8)7-1-5(24-26(19,20)21)6
    (23-7)2-22-25(16,17)18/h3
    -7H,1-2H2,(H2,11,12,13)(H
    2,16,17,18)(H2,19,20,21)/
    t5-,6+,7+/m0/s1;
    GOZKRKUVKAXOEP-RRKCRQDMSA-N    		 Nc1ncnc2n(cnc12)[CH]3C[CH](O[P](O)(O)=O)
    [CH](CO[P](O)(O)=O)O3; Nc1ncnc2n(cnc12)[
    C@H]3C[C@H](O[P](O)(O)=O)[C@@H](CO[P](O)
    (O)=O)O3; O=P(O)(O)OCC3OC(n2cnc1c(ncnc12
    )N)CC3OP(=O)(O)O; c1nc(c2c(n1)n(cn2)C3CC
    (C(O3)COP(=O)(O)O)OP(=O)(O)O)N; c1nc(c2c
    (n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)
    (O)O)OP(=O)(O)O)N    		 2'-DEOXY-ADENOSINE-3'-5'-DIPHOSPHATE
    18322
    AD3
    CHEMBL202701
    DB04546
    ZINC000018193375    		 9 C11 H14 N4 O4 InChI=1S/C11H14N4O4/c12-1
    0-7-5(1-2-13-10)15(4-14-7
    )11-9(18)8(17)6(3-16)19-1
    1/h1-2,4,6,8-9,11,16-18H,
    3H2,(H2,12,13)/t6-,8-,9-,
    11-/m1/s1;
    DBZQFUNLCALWDY-PNHWDRBUSA-N    		 c1cnc(c2c1n(cn2)C3C(C(C(O3)CO)O)O)N; Nc1
    nccc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[
    C@H]3O; c1cnc(c2c1n(cn2)[C@H]3[C@@H]([C@
    @H]([C@H](O3)CO)O)O)N; n1c3c(n(c1)C2OC(C
    (O)C2O)CO)ccnc3N; Nc1nccc2n(cnc12)[CH]3O
    [CH](CO)[CH](O)[CH]3O    		 3-DEAZA-ADENOSINE
    18323
    AD4
    ZINC000150341956    		 1 C47 H75 N O14 InChI=1S/C47H75NO14/c1-11
    -13-14-20-23-27-35(51)58-
    39-37-36(31(4)38(39)59-41
    (52)30(3)12-2)40-47(56,46
    (10,55)42(53)60-40)33(29-
    45(37,9)61-32(5)49)57-34(
    50)26-24-21-18-16-15-17-1
    9-22-25-28-48-43(54)62-44
    (6,7)8/h12,33,37-40,55-56
    H,11,13-29H2,1-10H3,(H,48
    ,54)/b30-12-/t33-,37+,38-
    ,39-,40-,45-,46+,47+/m0/s
    1;
    IBTNJSDBPZIGKM-GGGDSPQJSA-N    		 CCCCCCCC(=O)O[CH]1[CH](OC(=O)C(C)=CC)C(=
    C2[CH]3OC(=O)[C](C)(O)[C]3(O)[CH](C[C](C
    )(OC(C)=O)[CH]12)OC(=O)CCCCCCCCCCCNC(=O)
    OC(C)(C)C)C; CCCCCCCC(=O)O[C@@H]1[C@@H](
    OC(=O)\C(C)=C/C)C(=C2[C@@H]3OC(=O)[C@@](
    C)(O)[C@@]3(O)[C@H](C[C@](C)(OC(C)=O)[C@
    @H]12)OC(=O)CCCCCCCCCCCNC(=O)OC(C)(C)C)C
    ; CCCCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=CC)C)
    C)C3C(C(CC2(C)OC(=O)C)OC(=O)CCCCCCCCCCCN
    C(=O)OC(C)(C)C)(C(C(=O)O3)(C)O)O; CCCCCC
    CC(=O)O[C@H]1[C@H]2C(=C([C@@H]1OC(=O)/C(
    =C\C)/C)C)[C@H]3[C@]([C@H](C[C@]2(C)OC(=
    O)C)OC(=O)CCCCCCCCCCCNC(=O)OC(C)(C)C)([C
    @](C(=O)O3)(C)O)O; O=C(OC(C)(C)C)NCCCCCC
    CCCCCC(=O)OC2CC(OC(=O)C)(C1C(=C(C(OC(=O)
    \C(=C/C)C)C1OC(=O)CCCCCCC)C)C3OC(=O)C(O)
    (C)C23O)C    		 (3S,3AR,4S,6S,6AR,7S,8S,9BS)-6-(ACETYLOXY)-3,3A-DIHYDROXY-3,6,9-TRIMETHYL-8-{[(2Z)-2-METHYLBUT-2-ENOYL]OXY}-7-(OCTANOYLOXY)-2-OXO-2,3,3A,4,5,6,6A,7,8,9B-DECAHYDROAZULENO[4,5-B]FURAN-4-YL 12-[(TERT-BUTOXYCARBONYL)AMINO]DODECANOATE;
    ((((3'-DEOXY-3'-THYMIDINYL)-AMINO)CARBONYL)METHYL)
    18324
    AD5
    CHEMBL188343
    DB07340
    ZINC000003620786    		 5 C21 H27 N7 O InChI=1S/C21H27N7O/c1-2-4
    -15(5-3-1)24-20-18-19(23-
    14-22-18)26-21(27-20)25-1
    6-6-8-17(9-7-16)28-10-12-
    29-13-11-28/h6-9,14-15H,1
    -5,10-13H2,(H3,22,23,24,2
    5,26,27);
    ZFLJHSQHILSNCM-UHFFFAOYSA-N    		 C1CCC(CC1)Nc2nc(Nc3ccc(cc3)N4CCOCC4)nc5[
    nH]cnc25; c1cc(ccc1Nc2nc3c(c(n2)NC4CCCCC
    4)nc[nH]3)N5CCOCC5; n2c1ncnc1c(nc2Nc4ccc
    (N3CCOCC3)cc4)NC5CCCCC5    		 N~6~-cyclohexyl-N~2~-(4-morpholin-4-ylphenyl)-9H-purine-2,6-diamine;
    Reversine
    18325
    AD6
    ZINC000016052606    		 2 C11 H10 Br N3 O S InChI=1S/C11H10BrN3OS/c1-
    13-10(16)7-2-4-8(5-3-7)15
    -11-14-6-9(12)17-11/h2-6H
    ,1H3,(H,13,16)(H,14,15);
    IMMYNZJEOGNQTM-UHFFFAOYSA-N    		 CNC(=O)c1ccc(cc1)Nc2ncc(s2)Br; CNC(=O)c1
    ccc(Nc2sc(Br)cn2)cc1; O=C(NC)c2ccc(Nc1nc
    c(Br)s1)cc2    		 4-[(5-bromo-1,3-thiazol-2-yl)amino]-N-methylbenzamide
    18326
    AD7
    DB07341
    ZINC000053683001    		 2 C20 H39 N O8 InChI=1S/C20H39NO8/c1-3-4
    -5-6-7-8-9-26-20-19(16(21
    )18(25)14(11-22)28-20)29-
    15-10-13(23)17(24)12(2)27
    -15/h12-20,22-25H,3-11,21
    H2,1-2H3/t12-,13-,14+,15-
    ,16-,17+,18-,19+,20+/m0/s
    1;
    GHTLMVRROQXELT-HTYYFBMYSA-N    		 CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](
    N)[C@H]1O[C@H]2C[C@H](O)[C@H](O)[C@H](C)
    O2; CCCCCCCCO[C@H]1[C@@H]([C@H]([C@H]([C
    @H](O1)CO)O)N)O[C@H]2C[C@@H]([C@@H]([C@@
    H](O2)C)O)O; O(CCCCCCCC)C2OC(C(O)C(N)C2O
    C1OC(C)C(O)C(O)C1)CO; CCCCCCCCOC1C(C(C(C
    (O1)CO)O)N)OC2CC(C(C(O2)C)O)O; CCCCCCCCO
    [CH]1O[CH](CO)[CH](O)[CH](N)[CH]1O[CH]2C
    [CH](O)[CH](O)[CH](C)O2    		 octyl 3-amino-3-deoxy-2-O-(2,6-dideoxy-alpha-L-lyxo-hexopyranosyl)-beta-D-galactopyranoside;
    2-deoxy-Fuc-3-amino-Gal-H-antigen disaccharide;
    amino-deoxy-acceptor
    18327
    AD8
    DB07342    		 2 C15 H20 N2 O InChI=1S/C15H20N2O/c18-14
    (9-17-2-1-16-10-17)15-6-1
    1-3-12(7-15)5-13(4-11)8-1
    5/h1-2,10-13H,3-9H2/t11-,
    12+,13-,15-;
    BBCQJSMDKDHVKG-BVMXXOESSA-N    		 c1cn(cn1)CC(=O)C23CC4CC(C2)CC(C4)C3; O=C
    (Cn1ccnc1)C23CC4CC(CC(C4)C2)C3; O=C(C13C
    C2CC(CC(C1)C2)C3)Cn4ccnc4    		 1-(adamantan-1-yl)-2-(1H-imidazol-1-yl)ethanone;
    2-(1H-imidazol-1-yl)-1-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]ethanone
    18328
    AD9    		 22 C10 H16 N5 O13 P2 V InChI=1S/C10H15N5O10P2.2H
    2O.O.V/c11-8-5-9(13-2-12-
    8)15(3-14-5)10-7(17)6(16)
    4(24-10)1-23-27(21,22)25-
    26(18,19)20;;;;/h2-4,6-7,
    10,16-17H,1H2,(H,21,22)(H
    2,11,12,13)(H2,18,19,20);
    2*1H2;;/q;;;;+3/p-3/t4-,6
    -,7-,10-;;;;/m1..../s1;
    XLVFTLJPBLXCED-KWIZKVQNSA-K    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O
    [P](O)(=O)O[V](O)(O)=O)[CH](O)[CH]3O; c1
    nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(
    =O)(O)O[V](=O)(O)O)O)O)N; c1nc(c2c(n1)n(
    cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](
    =O)(O)O[P@@](=O)(O)O[V](=O)(O)O)O)O)N; O
    =[V](O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc
    1c(ncnc12)N)C(O)C3O; Nc1ncnc2n(cnc12)[C@
    @H]3O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)O[V
    ](O)(O)=O)[C@@H](O)[C@H]3O    		 ADP METAVANADATE
    18329
    ADA
    DB03511
    ZINC000004228259    		 150 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-BKBMJHBISA-N    		 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@H]1O[C@
    @H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O; O=C(
    O)C1OC(O)C(O)C(O)C1O; [C@@H]1([C@H]([C@H
    ](O[C@@H]([C@@H]1O)O)C(=O)O)O)O    		 alpha-D-galactopyranuronic acid;
    alpha-D-galacturonic acid;
    D-galacturonic acid;
    galacturonic acid;
    ALPHA D-GALACTURONIC ACID
    18330
    ADB
    CHEMBL70967
    DB07343
    ZINC000005932851    		 1 C16 H10 Cl2 N6 O InChI=1S/C16H10Cl2N6O/c17
    -11-2-1-3-12(18)13(11)25-
    16-23-14(20)22-15(24-16)2
    1-10-6-4-9(8-19)5-7-10/h1
    -7H,(H3,20,21,22,23,24);
    NFNNMVVXXITVGD-UHFFFAOYSA-N    		 Nc1nc(Nc2ccc(cc2)C#N)nc(Oc3c(Cl)cccc3Cl)
    n1; N#Cc1ccc(cc1)Nc3nc(nc(Oc2c(Cl)cccc2C
    l)n3)N; c1cc(c(c(c1)Cl)Oc2nc(nc(n2)Nc3cc
    c(cc3)C#N)N)Cl    		 4-[4-AMINO-6-(2,6-DICHLORO-PHENOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE
    18331
    ADC
    DB03216    		 2 C10 H11 N5 O2 InChI=1S/C10H11N5O2/c11-9
    -7-10(13-3-12-9)15(4-14-7
    )5-1-2-6(16)8(5)17/h1-6,8
    ,16-17H,(H2,11,12,13)/t5-
    ,6+,8+/m1/s1;
    RQPALADHFYHEHK-CHKWXVPMSA-N    		 Nc1ncnc2n(cnc12)[CH]3C=C[CH](O)[CH]3O; N
    c1ncnc2n(cnc12)[C@@H]3C=C[C@H](O)[C@H]3O
    ; c1nc(c2c(n1)n(cn2)[C@@H]3C=CC([C@H]3O)
    O)N; n1c(c2ncn(c2nc1)C3C=CC(O)C3O)N; c1n
    c(c2c(n1)n(cn2)C3C=CC(C3O)O)N    		 (1'R,2'S)-9-(2-HYDROXY-3'-KETO-CYCLOPENTEN-1-YL)ADENINE
    18332
    ADD
    DB02506
    ZINC000033821183    		 0 C20 H33 N O3 InChI=1S/C20H33NO3/c1-14(
    10-11-18(21)16(3)20(22)23
    )12-15(2)19(24-4)13-17-8-
    6-5-7-9-17/h5-9,14-16,18-
    19H,10-13,21H2,1-4H3,(H,2
    2,23)/t14-,15+,16+,18+,19
    +/m1/s1;
    SWTFXINHZPXNOX-DZBHQSCQSA-N    		 CC(CCC(C(C)C(=O)O)N)CC(C)C(Cc1ccccc1)OC;
    CC(CC[C@@H]([C@H](C)C(=O)O)N)C[C@H](C)[
    C@H](Cc1ccccc1)OC; CO[C@@H](Cc1ccccc1)[C
    @@H](C)C[C@H](C)CC[C@H](N)[C@H](C)C(O)=O
    ; O=C(O)C(C)C(N)CCC(C)CC(C(OC)Cc1ccccc1)
    C; CO[CH](Cc1ccccc1)[CH](C)C[CH](C)CC[CH
    ](N)[CH](C)C(O)=O    		 2,6,8-TRIMETHYL-3-AMINO-9-BENZYL-9-METHOXYNONANOIC ACID
    18333
    ADE
    CHEMBL226345
    DB00173
    ZINC000000000882    		 429 C5 H5 N5 InChI=1S/C5H5N5/c6-4-3-5(
    9-1-7-3)10-2-8-4/h1-2H,(H
    3,6,7,8,9,10);
    GFFGJBXGBJISGV-UHFFFAOYSA-N    		 Nc1ncnc2[nH]cnc12; c1[nH]c2c(n1)c(ncn2)N
    ; n1c(c2ncnc2nc1)N    		 ADENINE
    18334
    ADF
    CHEMBL1230826
    ZINC000024802897    		 1 C22 H33 N3 O4 InChI=1S/C22H33N3O4/c1-22
    (2,3)17-11-14(21(27)28)6-
    9-19(17)29-13-15-7-8-18(2
    4-15)20(26)25-10-4-5-16(2
    5)12-23/h6,9,11,15-16,18,
    24H,4-5,7-8,10,12-13,23H2
    ,1-3H3,(H,27,28)/t15-,16+
    ,18+/m1/s1;
    HSZIDSCIKNQFGX-RYRKJORJSA-N    		 CC(C)(C)c1cc(ccc1OCC2CCC(N2)C(=O)N3CCCC3
    CN)C(=O)O; CC(C)(C)c1cc(ccc1OC[C@H]2CC[C
    @H](N2)C(=O)N3CCC[C@H]3CN)C(=O)O; O=C(O)
    c3ccc(OCC2NC(C(=O)N1C(CN)CCC1)CC2)c(c3)C
    (C)(C)C; CC(C)(C)c1cc(ccc1OC[C@H]2CC[C@H
    ](N2)C(=O)N3CCC[C@H]3CN)C(O)=O; CC(C)(C)
    c1cc(ccc1OC[CH]2CC[CH](N2)C(=O)N3CCC[CH]
    3CN)C(O)=O    		 4-{[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHOXY}-3-TERT-BUTYLBENZOIC ACID
    18335
    ADG    		 0 C6 H14 N O5 InChI=1/C6H13NO5/c7-3-4(9
    )2(1-8)12-6(11)5(3)10/h2-
    6,8-11H,1,7H2/p+1/t2-,3+,
    4-,5-,6+/m1/s1/fC6H14NO5/
    h7H/q+1;
    BQCCAEOLPYCBAE-OBIIYFBIDX    		 OC1C([NH3+])C(O)C(OC1O)CO; [NH3+][C@@H]1
    [C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O; C([
    C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)[N
    H3+])O)O; [NH3+][CH]1[CH](O)[CH](O)O[CH]
    (CO)[CH]1O; C(C1C(C(C(C(O1)O)O)[NH3+])O)
    O    		 O-3-AMINO-3-DEOXY-ALPHA-D-GLUCOPYRANOSE
    18336
    ADH
    DB01789
    ZINC000033821184    		 4 C7 H13 N O3 InChI=1S/C7H13NO3/c8-5-1-
    4(3-9)2-6(10)7(5)11/h1,5-
    7,9-11H,2-3,8H2/t5-,6-,7-
    /m0/s1;
    BMZJPVSGERKRHP-ACZMJKKPSA-N    		 N[C@H]1C=C(CO)C[C@H](O)[C@H]1O; N[CH]1C=
    C(CO)C[CH](O)[CH]1O; OC1CC(=CC(N)C1O)CO;
    C1C(C(C(C=C1CO)N)O)O; C1[C@@H]([C@H]([C
    @H](C=C1CO)N)O)O    		 1-AMINO-2,3-DIHYDROXY-5-HYDROXYMETHYL CYCLOHEX-5-ENE
    18337
    ADI    		 3 C10 H15 N5 O8 P2 InChI=1S/C10H15N5O8P2/c11
    -9-8-10(13-4-12-9)15(5-14
    -8)7-2-1-6(22-7)3-21-25(1
    9,20)23-24(16,17)18/h4-7H
    ,1-3H2,(H,19,20)(H2,11,12
    ,13)(H2,16,17,18)/t6-,7+/
    m0/s1;
    QYFSANXOEHYVFG-NKWVEPMBSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3CC[C@H](O3)CO[P@
    @](=O)(O)OP(=O)(O)O)N; Nc1ncnc2n(cnc12)[
    C@H]3CC[C@@H](CO[P@](O)(=O)O[P](O)(O)=O)
    O3; c1nc(c2c(n1)n(cn2)C3CCC(O3)COP(=O)(O
    )OP(=O)(O)O)N; O=P(O)(O)OP(=O)(O)OCC3OC(
    n2cnc1c(ncnc12)N)CC3; Nc1ncnc2n(cnc12)[C
    H]3CC[CH](CO[P](O)(=O)O[P](O)(O)=O)O3    		 2',3'-DIDEOXYADENOSINE-5'-DIPHOSPHATE
    18338
    ADJ    		 4 C31 H44 N11 O21 P3 InChI=1S/C31H44N11O21P3/c
    32-24-16-26(36-8-34-24)41
    (10-38-16)29-22(47)19(44)
    14(60-29)5-56-64(50,51)62
    -31(49)12-2-1-3-40(4-12)2
    8-21(46)18(43)13(59-28)6-
    57-65(52,53)63-66(54,55)5
    8-7-15-20(45)23(48)30(61-
    15)42-11-39-17-25(33)35-9
    -37-27(17)42/h2,8-11,13-1
    5,18-23,28-31,43-49H,1,3-
    7H2,(H,50,51)(H,52,53)(H,
    54,55)(H2,32,34,36)(H2,33
    ,35,37)/t13-,14-,15-,18-,
    19-,20-,21-,22-,23-,28-,2
    9-,30-,31?/m1/s1;
    DBSVVYFUZBLHSN-JFLYKPBPSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    C(C4=CCCN(C4)C5C(C(C(O5)COP(=O)(O)OP(=O)
    (O)OCC6C(C(C(O6)n7cnc8c7ncnc8N)O)O)O)O)O
    )O)O)N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([
    C@@H]([C@H](O3)CO[P@@](=O)(O)OC(C4=CCCN(
    C4)[C@H]5[C@@H]([C@@H]([C@H](O5)CO[P@](=
    O)(O)O[P@@](=O)(O)OC[C@@H]6[C@H]([C@H]([
    C@@H](O6)n7cnc8c7ncnc8N)O)O)O)O)O)O)O)N;
    Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)
    O[CH](O)C4=CCCN(C4)[CH]5O[CH](CO[P](O)(=
    O)O[P](O)(=O)OC[CH]6O[CH]([CH](O)[CH]6O)
    n7cnc8c(N)ncnc78)[CH](O)[CH]5O)[CH](O)[C
    H]3O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P
    @](O)(=O)O[C@@H](O)C4=CCCN(C4)[C@@H]5O[C
    @H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]6O[
    C@H]([C@H](O)[C@@H]6O)n7cnc8c(N)ncnc78)[
    C@@H](O)[C@H]5O)[C@@H](O)[C@H]3O    		 NICOTINAMIDE-ADENINE-DINUCLEOTIDE-ADENYLATE INTERMEDIATE;
    NADP-A
    18339
    ADK
    CHEMBL292268
    DB04104
    ZINC000100003619    		 12 C6 H7 N5 InChI=1S/C6H7N5/c1-11-3-1
    0-5(7)4-6(11)9-2-8-4/h2-3
    H,7H2,1H3;
    FSASIHFSFGAIJM-UHFFFAOYSA-N    		 Cn1cnc(c-2ncnc12)N; N=1C2=C(N=CN(C2=NC=1
    )C)N; Cn1cnc(N)c2ncnc12    		 3-METHYL-3H-PURIN-6-YLAMINE;
    3-METHYLADENINE
    18340
    ADL
    CHEMBL321113
    DB02019
    ZINC000006528316    		 1 C16 H12 O5 InChI=1S/C16H12O5/c17-11-
    3-1-2-8-6-9-4-5-10(7-12(1
    8)19)15(20)14(9)16(21)13(
    8)11/h1-5,17,20H,6-7H2,(H
    ,18,19);
    IXLRLZOYKJERRA-UHFFFAOYSA-N    		 O=C(O)Cc3c(O)c2C(=O)c1c(O)cccc1Cc2cc3; c
    1cc2c(c(c1)O)C(=O)c3c(ccc(c3O)CC(=O)O)C2
    ; OC(=O)Cc1ccc2Cc3cccc(O)c3C(=O)c2c1O    		 (1,8-DIHYDROXY-9-OXO-9,10-DIHYDRO-ANTHRACEN-2-YL)-ACETIC ACID;
    ACETYL DITHRANOL
    18341
    ADM
    DB03627    		 3 C10 H16 InChI=1S/C10H16/c1-7-2-9-
    4-8(1)5-10(3-7)6-9/h7-10H
    ,1-6H2/t7-,8+,9-,10+;
    ORILYTVJVMAKLC-YNFQOJQRSA-N    		 C1C2CC3CC1CC(C2)C3 ADAMANTANE
    18342
    ADN
    CHEMBL477
    DB00640
    ZINC000002169830    		 489 C10 H13 N5 O4 InChI=1S/C10H13N5O4/c11-8
    -5-9(13-2-12-8)15(3-14-5)
    10-7(18)6(17)4(1-16)19-10
    /h2-4,6-7,10,16-18H,1H2,(
    H2,11,12,13)/t4-,6-,7-,10
    -/m1/s1;
    OIRDTQYFTABQOQ-KQYNXXCUSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH
    ]3O; n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N;
    c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CO)O)O)N; Nc1ncnc2n(cnc12)[C@@H]3
    O[C@H](CO)[C@@H](O)[C@H]3O; c1nc(c2c(n1)
    n(cn2)C3C(C(C(O3)CO)O)O)N    		 ADENOSINE
    18343
    ADO
    DB02125    		 1 C10 H14 O InChI=1S/C10H14O/c11-10-8
    -2-6-1-7(4-8)5-9(10)3-6/h
    6-9H,1-5H2/t6-,7+,8-,9+;
    IYKFYARMMIESOX-SPJNRGJMSA-N    		 C1C2CC3CC1CC(C2)C3=O; O=C1C2CC3CC(C2)CC1
    C3; O=C1C2CC3CC1CC(C2)C3    		 ADAMANTANONE
    18344
    ADP
    CHEMBL14830
    DB16833
    ZINC000012360703    		 15277 C10 H15 N5 O10 P2 InChI=1S/C10H15N5O10P2/c1
    1-8-5-9(13-2-12-8)15(3-14
    -5)10-7(17)6(16)4(24-10)1
    -23-27(21,22)25-26(18,19)
    20/h2-4,6-7,10,16-17H,1H2
    ,(H,21,22)(H2,11,12,13)(H
    2,18,19,20)/t4-,6-,7-,10-
    /m1/s1;
    XTWYTFMLZFPYCI-KQYNXXCUSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N; Nc
    1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P
    ](O)(O)=O)[CH](O)[CH]3O; O=P(O)(O)OP(=O)
    (O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O; Nc1n
    cnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)
    O[P](O)(O)=O)[C@@H](O)[C@H]3O; c1nc(c2c(
    n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O
    )O)O)N    		 ADENOSINE-5'-DIPHOSPHATE
    18345
    ADQ
    CHEMBL227552
    DB01774
    ZINC000008216005    		 21 C16 H25 N5 O15 P2 InChI=1S/C16H25N5O15P2/c1
    7-13-7-14(19-3-18-13)21(4
    -20-7)15-11(26)9(24)6(33-
    15)2-32-37(28,29)36-38(30
    ,31)35-16-12(27)10(25)8(2
    3)5(1-22)34-16/h3-6,8-12,
    15-16,22-27H,1-2H2,(H,28,
    29)(H,30,31)(H2,17,18,19)
    /t5-,6-,8-,9-,10+,11-,12-
    ,15-,16-/m1/s1;
    WFPZSXYXPSUOPY-ROYWQJLOSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    P(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O)N; Nc
    1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O
    )O[P@](O)(=O)O[C@H]4O[C@H](CO)[C@@H](O)[
    C@H](O)[C@H]4O)[C@@H](O)[C@H]3O; O=P(OC1
    OC(C(O)C(O)C1O)CO)(O)OP(=O)(O)OCC4OC(n2c
    3ncnc(N)c3nc2)C(O)C4O; c1nc(c2c(n1)n(cn2
    )[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O
    )(O)O[P@@](=O)(O)O[C@@H]4[C@@H]([C@H]([C
    @@H]([C@H](O4)CO)O)O)O)O)O)N; Nc1ncnc2n(
    cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)
    O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)[CH]
    (O)[CH]3O    		 ADENOSINE-5'-DIPHOSPHATE-GLUCOSE;
    ADENOSINE-5'-MONOPHOSPHATE GLUCOPYRANOSYL-MONOPHOSPHATE ESTER
    18346
    ADR
    ZINC000058633113    		 0 C6 H14 N2 O2 InChI=1S/C6H14N2O2/c7-2-6
    -5(9)1-4(8)3-10-6/h4-6,9H
    ,1-3,7-8H2/t4-,5+,6-/m1/s
    1;
    UMTPKSRXZHIKKB-NGJCXOISSA-N    		 NC[CH]1OC[CH](N)C[CH]1O; C1C(COC(C1O)CN)
    N; C1[C@H](CO[C@@H]([C@H]1O)CN)N; NC[C@H
    ]1OC[C@H](N)C[C@@H]1O; OC1C(OCC(N)C1)CN    		 2,6-DIAMINO-2,3,6-TRIDEOXY-ALPHA-D-RIBO-HEXOPYRANOSYL
    18347
    ADS
    CHEMBL1230834    		 0 C10 H14 N5 O5 P S2 InChI=1S/C10H14N5O5PS2/c1
    1-8-5-9(13-2-12-8)15(3-14
    -5)10-7(17)6(16)4(20-10)1
    -19-21(18,22)23/h2-4,6-7,
    10,16-17H,1H2,(H2,11,12,1
    3)(H2,18,22,23)/t4-,6-,7?
    ,10-/m1/s1;
    RPDDEEQJNPPYRG-CPTYKQRNSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3C([C@@H]([C@H](O
    3)COP(=O)(S)S)O)O)N; Nc1ncnc2n(cnc12)[CH
    ]3O[CH](CO[P](S)(S)=O)[CH](O)[CH]3O; c1n
    c(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(S)S)O)
    O)N; O=P(S)(S)OCC3OC(n2cnc1c(ncnc12)N)C(
    O)C3O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[
    P](S)(S)=O)[C@@H](O)[C@H]3O    		 ADENOSINE-5'-(DITHIO)PHOSPHATE
    18348
    ADT
    CHEMBL1230835    		 2 C12 H17 N3 O5 InChI=1S/C12H17N3O5/c1-6-
    4-15(12(19)14-11(6)18)10-
    3-8(13-7(2)17)9(5-16)20-1
    0/h4,8-10,16H,3,5H2,1-2H3
    ,(H,13,17)(H,14,18,19)/t8
    -,9+,10+/m0/s1;
    OCWNRLPPKHGFCE-IVZWLZJFSA-N    		 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2
    )CO)NC(=O)C; CC1=CN(C(=O)NC1=O)C2CC(C(O2
    )CO)NC(=O)C; CC(=O)N[CH]1C[CH](O[CH]1CO)
    N2C=C(C)C(=O)NC2=O; CC(=O)N[C@H]1C[C@@H]
    (O[C@@H]1CO)N2C=C(C)C(=O)NC2=O; O=C1NC(=
    O)N(C=C1C)C2OC(C(NC(=O)C)C2)CO    		 3'-DEOXY-3'-ACETAMIDO-THYMIDINE;
    ((((3'-DEOXY-3'-THYMIDINYL)-AMINO)CARBONYL)METHYL)
    18349
    ADU    		 1 C11 H15 N3 O6 InChI=1S/C11H15N3O6/c1-5(
    16)12-8-6(4-15)20-10(9(8)
    18)14-3-2-7(17)13-11(14)1
    9/h2-3,6,8-10,15,18H,4H2,
    1H3,(H,12,16)(H,13,17,19)
    /t6-,8-,9?,10-/m1/s1;
    BUUSLPRPRSICHU-JLRHVRHOSA-N    		 CC(=O)N[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO)
    N2C=CC(=O)NC2=O; CC(=O)NC1C(OC(C1O)N2C=C
    C(=O)NC2=O)CO; CC(=O)N[CH]1[CH](O)[CH](O
    [CH]1CO)N2C=CC(=O)NC2=O; CC(=O)N[C@@H]1[
    C@H](O[C@H]([C@@H]1O)N2C=CC(=O)NC2=O)CO;
    O=C1NC(=O)N(C=C1)C2OC(C(NC(=O)C)C2O)CO    		 3'-DEOXY-3'-ACETAMIDO-URIDINE;
    ((((3'-DEOXY-3'-URIDINYL)-AMINO)CARBONYL)METHYL)
    18350
    ADV
    DB01975
    ZINC000015636817    		 8 C16 H25 N5 O13 P2 InChI=1S/C16H25N5O13P2/c1
    7-13-8-14(19-3-18-13)21(4
    -20-8)15-11(24)9(22)6(33-
    15)1-31-35(27,28)5-36(29,
    30)32-2-7-10(23)12(25)16(
    26)34-7/h3-4,6-7,9-12,15-
    16,22-26H,1-2,5H2,(H,27,2
    8)(H,29,30)(H2,17,18,19)/
    t6-,7-,9-,10-,11-,12-,15-
    ,16+/m1/s1;
    ZPZRETFSCSWNDT-DBXCYWGHSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)C
    [P](O)(=O)OC[CH]4O[CH](O)[CH](O)[CH]4O)[
    CH](O)[CH]3O; c1nc(c2c(n1)n(cn2)C3C(C(C(
    O3)COP(=O)(CP(=O)(O)OCC4C(C(C(O4)O)O)O)O
    )O)O)N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([
    C@@H]([C@H](O3)CO[P@@](=O)(C[P@](=O)(O)O
    C[C@@H]4[C@H]([C@H]([C@H](O4)O)O)O)O)O)O
    )N; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@
    ](O)(=O)C[P@@](O)(=O)OC[C@H]4O[C@H](O)[C
    @H](O)[C@@H]4O)[C@@H](O)[C@H]3O; O=P(O)(
    OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)CP(=O)(O
    )OCC4OC(O)C(O)C4O    		 ALPHA-BETA METHYLENE ADP-RIBOSE;
    AMPCPR;
    {[5-(6-AMINO-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2-YLMETHOXY]-HYDROXY-PHOSPHORYLMETHYL}-PHOSPHONIC ACID MONO-(3,4,5-TRIHYDROXY-TETRAHYDRO-FURAN-2-YLMETHYL) ESTER
    18351
    ADW    		 1 C10 H15 N5 O10 W2 InChI=1S/C10H12N5O4.3H2O.
    3O.2W/c11-8-5-9(13-2-12-8
    )15(3-14-5)10-7(18)6(17)4
    (1-16)19-10;;;;;;;;/h2-4,
    6-7,10,17-18H,1H2,(H2,11,
    12,13);3*1H2;;;;;/q-1;;;;
    ;;;2*+2/p-3/t4-,6-,7-,10-
    ;;;;;;;;/m1......../s1;
    OIACDJFRUAAXOT-FXLVZJRTSA-K    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO[W](=O)(O
    )O[W](=O)(O)O)O)O)N; c1nc(c2c(n1)n(cn2)[
    C@H]3[C@@H]([C@@H]([C@H](O3)CO[W@@](=O)(
    O)O[W](=O)(O)O)O)O)N; Nc1ncnc2n(cnc12)[C
    H]3O[CH](CO[W](O)(=O)O[W](O)(O)=O)[CH](O
    )[CH]3O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](C
    O[W](O)(=O)O[W](O)(O)=O)[C@@H](O)[C@H]3O    		 ADENOSINE-5'-DITUNGSTATE
    18352
    ADX
    CHEMBL572546
    DB03708
    ZINC000004228246    		 91 C10 H14 N5 O10 P S InChI=1S/C10H14N5O10PS/c1
    1-8-5-9(13-2-12-8)15(3-14
    -5)10-7(17)6(16)4(24-10)1
    -23-26(18,19)25-27(20,21)
    22/h2-4,6-7,10,16-17H,1H2
    ,(H,18,19)(H2,11,12,13)(H
    ,20,21,22)/t4-,6-,7-,10-/
    m1/s1;
    IRLPACMLTUPBCL-KQYNXXCUSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CO[P@](=O)(O)OS(=O)(=O)O)O)O)N; N
    c1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[
    S](O)(=O)=O)[CH](O)[CH]3O; c1nc(c2c(n1)n
    (cn2)C3C(C(C(O3)COP(=O)(O)OS(=O)(=O)O)O)
    O)N; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@
    @](O)(=O)O[S](O)(=O)=O)[C@@H](O)[C@H]3O;
    O=S(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc1
    2)N)C(O)C3O    		 ADENOSINE-5'-PHOSPHOSULFATE
    18353
    ADY
    DB03273    		 4 C10 H11 N5 O4 InChI=1S/C10H11N5O4/c11-8
    -5-9(13-2-12-8)15(3-14-5)
    10-7(18)6(17)4(1-16)19-10
    /h2-4,7,10,16,18H,1H2,(H2
    ,11,12,13)/t4-,7-,10-/m1/
    s1;
    MIAZJCOESMXYNJ-XMRAEQSQSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO)C(=O)[CH]3
    O; O=C3C(OC(n2cnc1c(ncnc12)N)C3O)CO; Nc1
    ncnc2n(cnc12)[C@@H]3O[C@H](CO)C(=O)[C@H]
    3O; c1nc(c2c(n1)n(cn2)C3C(C(=O)C(O3)CO)O
    )N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H](C(=O)
    [C@H](O3)CO)O)N    		 3'-OXO-ADENOSINE
    18354
    ADZ
    CHEMBL65976
    ZINC000000330548    		 6 C6 H7 N5 InChI=1S/C6H7N5/c1-11-3-1
    0-4-5(7)8-2-9-6(4)11/h2-3
    H,1H3,(H2,7,8,9);
    WRXCXOUDSPTXNX-UHFFFAOYSA-N    		 Cn1cnc2c(N)ncnc12; Cn1cnc2c1ncnc2N; n1c(
    c2ncn(c2nc1)C)N    		 9-METHYL-9H-PURIN-6-AMINE
    18355
    AE0
    CHEMBL4546437    		 1 C30 H34 N4 O5 InChI=1S/C30H34N4O5/c1-5-
    7-12-25-31-27(19(3)4)24(1
    7-26(35)38-6-2)29(36)34(2
    5)18-20-13-15-21(16-14-20
    )22-10-8-9-11-23(22)28-32
    -30(37)39-33-28/h8-11,13-
    16,19H,5-7,12,17-18H2,1-4
    H3,(H,32,33,37);
    AGTBDYUKVYUOHD-UHFFFAOYSA-N    		 CCCCC1=NC(=C(C(=O)N1Cc2ccc(cc2)c3ccccc3C
    4=NOC(=O)N4)CC(=O)OCC)C(C)C; C(CC=1C(N(C
    (CCCC)=NC=1C(C)C)Cc2ccc(cc2)c3ccccc3C4=N
    OC(N4)=O)=O)(=O)OCC; CCCCC1=NC(=C(CC(=O)
    OCC)C(=O)N1Cc2ccc(cc2)c3ccccc3C4=NOC(=O)
    N4)C(C)C    		 ethyl [2-butyl-6-oxo-1-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)[1,1'-biphenyl]-4-yl]methyl}-4-(propan-2-yl)-1,6-dihydropyrimidin-5-yl]acetate
    18356
    AE1
    ZINC000005962833    		 2 C10 H20 N O6 P InChI=1S/C10H20NO6P/c1-6(
    2)3-7(10(14)15)5-18(16,17
    )8(11)4-9(12)13/h6-8H,3-5
    ,11H2,1-2H3,(H,12,13)(H,1
    4,15)(H,16,17)/t7-,8-/m1/
    s1;
    UCHSLOWIDRXYFJ-HTQZYQBOSA-N    		 CC(C)C[CH](C[P](O)(=O)[CH](N)CC(O)=O)C(O
    )=O; O=P(O)(CC(C(=O)O)CC(C)C)C(N)CC(=O)O
    ; CC(C)C[C@H](C[P@@](=O)([C@H](CC(=O)O)N
    )O)C(=O)O; CC(C)CC(CP(=O)(C(CC(=O)O)N)O)
    C(=O)O; CC(C)C[C@H](C[P@@](O)(=O)[C@@H](
    N)CC(O)=O)C(O)=O    		 2-{[[(1S)-1-AMINO-2-CARBOXYETHYL](DIHYDROXY)PHOSPHORANYL]METHYL}-4-METHYLPENTANOIC ACID
    18357
    AE2
    CHEMBL85799
    DB02854
    ZINC000003875364    		 1 C19 H30 O2 InChI=1S/C19H30O2/c1-18-9
    -7-13(20)11-12(18)3-4-14-
    15-5-6-17(21)19(15,2)10-8
    -16(14)18/h12-16,20H,3-11
    H2,1-2H3/t12-,13-,14+,15+
    ,16+,18+,19+/m1/s1;
    QGXBDMJGAMFCBF-BNSUEQOYSA-N    		 C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]3[C@@H]
    2CC[C@@]4(C)[C@H]3CCC4=O; CC12CCC(CC1CCC
    3C2CCC4(C3CCC4=O)C)O; C[C@]12CC[C@H](C[C
    @H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O
    )C)O; O=C3CCC4C2C(C1(CCC(O)CC1CC2)C)CCC3
    4C; C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]2CC[
    C]4(C)[CH]3CCC4=O    		 AETIOCHOLANOLONE
    18358
    AE3
    CHEMBL1230841
    ZINC000001600621    		 0 C6 H14 O3 InChI=1S/C6H14O3/c1-2-8-5
    -6-9-4-3-7/h7H,2-6H2,1H3;
    XXJWXESWEXIICW-UHFFFAOYSA-N    		 CCOCCOCCO; OCCOCCOCC 2-(2-ETHOXYETHOXY)ETHANOL
    18359
    AE4
    DB07344    		 0 C12 H26 O6 InChI=1S/C12H26O6/c1-2-14
    -5-6-16-9-10-18-12-11-17-
    8-7-15-4-3-13/h13H,2-12H2
    ,1H3;
    NJRFAMBTWHGSDE-UHFFFAOYSA-N    		 O(CCO)CCOCCOCCOCCOCC; CCOCCOCCOCCOCCOCCO 3,6,9,12,15-PENTAOXAHEPTADECAN-1-OL
    18360
    AE5
    ZINC000098208642    		 1 C8 H14 N2 O6 InChI=1S/C8H14N2O6/c9-4(7
    (13)14)3-10-5(8(15)16)1-2
    -6(11)12/h4-5,10H,1-3,9H2
    ,(H,11,12)(H,13,14)(H,15,
    16)/t4-,5-/m0/s1;
    XYQHCOGLGSNTNV-WHFBIAKZSA-N    		 N[C@@H](CN[C@@H](CCC(O)=O)C(O)=O)C(O)=O;
    O=C(O)C(N)CNC(C(=O)O)CCC(=O)O; N[CH](CN
    [CH](CCC(O)=O)C(O)=O)C(O)=O; C(CC(=O)O)C
    (C(=O)O)NCC(C(=O)O)N; C(CC(=O)O)[C@@H](C
    (=O)O)NC[C@@H](C(=O)O)N    		 N-[(2S)-2-amino-2-carboxyethyl]-L-glutamic acid
    18361
    AE6
    ZINC000098208643    		 2 C23 H19 N3 O3 InChI=1S/C23H19N3O3/c1-14
    -18-4-2-3-5-19(18)29-22(1
    4)17-12-26(13-17)21(28)9-
    6-15-10-16-7-8-20(27)25-2
    3(16)24-11-15/h2-11,17H,1
    2-13H2,1H3,(H,24,25,27)/b
    9-6+;
    WOXLILFJNITQHB-RMKNXTFCSA-N    		 Cc1c2ccccc2oc1C3CN(C3)C(=O)C=Cc4cc5c(nc4
    )NC(=O)C=C5; Cc1c2ccccc2oc1C3CN(C3)C(=O)
    /C=C/c4cc5c(nc4)NC(=O)C=C5; O=C2C=Cc1cc(
    cnc1N2)\C=C\C(=O)N5CC(c4oc3ccccc3c4C)C5;
    Cc1c(oc2ccccc12)[CH]3CN(C3)C(=O)C=Cc4cn
    c5NC(=O)C=Cc5c4; Cc1c(oc2ccccc12)[C@H]3C
    N(C3)C(=O)\C=C\c4cnc5NC(=O)C=Cc5c4    		 6-{(1E)-3-[3-(3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-en-1-yl}-1,8-naphthyridin-2(1H)-one
    18362
    AE7    		 1 C19 H15 N3 O3 S InChI=1S/C19H15N3O3S/c1-1
    0-15(16-11-6-2-3-7-12(11)
    18(24)25-16)17(23)22(21-1
    0)19-20-13-8-4-5-9-14(13)
    26-19/h2-9,16,20,23,26H,1
    H3/t16-/m1/s1;
    LVLUTBWXLVGTPI-MRXNPFEDSA-N    		 Cc1nn(c(O)c1[CH]2OC(=O)c3ccccc23)C4=[SH]
    c5ccccc5N4; n2c1ccccc1sc2n3c(O)c(c(n3)C)
    C4OC(=O)c5c4cccc5; Cc1c(c(n(n1)C2=Sc3ccc
    cc3N2)O)C4c5ccccc5C(=O)O4; Cc1c(c(n(n1)C
    2=Sc3ccccc3N2)O)[C@H]4c5ccccc5C(=O)O4; C
    c1nn(c(O)c1[C@@H]2OC(=O)c3ccccc23)C4=[SH
    ]c5ccccc5N4    		 (3R)-3-[1-(3H-1lambda~4~,3-benzothiazol-2-yl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl]-2-benzofuran-1(3H)-one
    18363
    AE8
    CHEMBL2424928
    ZINC000060245227    		 2 C24 H26 F N5 O4 InChI=1S/C24H26FN5O4/c25-
    17-11-28-18-1-2-21(31)30-
    14-24(32,22(17)23(18)30)1
    3-29-5-3-15(4-6-29)26-10-
    16-9-19-20(12-27-16)34-8-
    7-33-19/h1-2,9,11-12,15,2
    6,32H,3-8,10,13-14H2/t24-
    /m0/s1;
    VJVBZXRLYHVXIQ-DEOSSOPVSA-N    		 O[C@@]1(CN2CC[C@H](CC2)NCc3cc4OCCOc4cn3)
    CN5C(=O)C=Cc6ncc(F)c1c56; c1c(ncc2c1OCCO
    2)CNC3CCN(CC3)CC4(CN5c6c4c(cnc6C=CC5=O)F
    )O; c1c(ncc2c1OCCO2)CNC3CCN(CC3)C[C@@]4(
    CN5c6c4c(cnc6C=CC5=O)F)O; Fc1c3c2c(nc1)C
    =CC(=O)N2CC3(O)CN6CCC(NCc5ncc4OCCOc4c5)C
    C6; O[C]1(CN2CC[CH](CC2)NCc3cc4OCCOc4cn3
    )CN5C(=O)C=Cc6ncc(F)c1c56    		 (S)-4-((4-(((2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)methyl)amino)piperidin-1-yl)methyl)-3-fluoro-4-hydroxy-4H-pyrrolo[3,2,1-de][1,5]naphthyridin-7(5H)-one
    18364
    AE9
    ZINC000005113601    		 0 C2 H5 N3 O InChI=1S/C2H5N3O/c3-5-4-1
    -2-6/h6H,1-2H2;
    BSULWPSUVMOMAN-UHFFFAOYSA-N    		 C(CO)N=[N+]=[N-]; [N-]=[N+]=N\CCO; OCCN=
    [N+]=[N-]    		 2-AZIDOETHANOL
    18365
    AEA
    ZINC000006360521    		 0 C5 H10 N2 O3 S InChI=1S/C5H10N2O3S/c6-3(
    5(7)10)1-11-2-4(8)9/h3H,1
    -2,6H2,(H2,7,10)(H,8,9)/t
    3-/m1/s1;
    ZCLNAXHSEATOAW-GSVOUGTGSA-N    		 C([C@H](C(=O)N)N)SCC(=O)O; NC(CSCC(=O)O)
    C(N)=O; N[C@H](CSCC(O)=O)C(N)=O; C(C(C(=
    O)N)N)SCC(=O)O; N[CH](CSCC(O)=O)C(N)=O    		 (2-AMINO-2-CARBAMOYL-ETHYLSULFANYL)-ACETIC ACID
    18366
    AED
    CHEMBL404150
    DB07345
    ZINC000024966463    		 1 C14 H21 N O InChI=1S/C14H21NO/c15-9-8
    -11-6-7-14(16)13(10-11)12
    -4-2-1-3-5-12/h6-7,10,12,
    16H,1-5,8-9,15H2;
    DOCCSEDGBYCYLS-UHFFFAOYSA-N    		 Oc1ccc(cc1C2CCCCC2)CCN; c1cc(c(cc1CCN)C2
    CCCCC2)O; NCCc1ccc(O)c(c1)C2CCCCC2    		 4-(2-aminoethyl)-2-cyclohexylphenol
    18367
    AEE
    CHEMBL587723
    DB12558
    ZINC000022453679    		 4 C27 H32 N6 InChI=1S/C27H32N6/c1-3-32
    -13-15-33(16-14-32)18-21-
    9-11-23(12-10-21)25-17-24
    -26(28-19-29-27(24)31-25)
    30-20(2)22-7-5-4-6-8-22/h
    4-12,17,19-20H,3,13-16,18
    H2,1-2H3,(H2,28,29,30,31)
    /t20-/m1/s1;
    OONFNUWBHFSNBT-HXUWFJFHSA-N    		 CCN1CCN(CC1)Cc2ccc(cc2)c3cc4c([nH]3)ncnc
    4N[C@H](C)c5ccccc5; n2c(NC(c1ccccc1)C)c3
    cc(nc3nc2)c4ccc(cc4)CN5CCN(CC)CC5; CCN1C
    CN(CC1)Cc2ccc(cc2)c3[nH]c4ncnc(N[C@H](C)
    c5ccccc5)c4c3; CCN1CCN(CC1)Cc2ccc(cc2)c3
    [nH]c4ncnc(N[CH](C)c5ccccc5)c4c3; CCN1CC
    N(CC1)Cc2ccc(cc2)c3cc4c([nH]3)ncnc4NC(C)
    c5ccccc5    		 6-{4-[(4-ETHYLPIPERAZIN-1-YL)METHYL]PHENYL}-N-[(1R)-1-PHENYLETHYL]-7H-PYRROLO[2,3-D]PYRIMIDIN-4-AMINE
    18368
    AEF
    CHEMBL11608
    DB08841
    ZINC000000002233    		 7 C8 H11 N O InChI=1S/C8H11NO/c9-6-5-7
    -1-3-8(10)4-2-7/h1-4,10H,
    5-6,9H2;
    DZGWFCGJZKJUFP-UHFFFAOYSA-N    		 NCCc1ccc(O)cc1; Oc1ccc(cc1)CCN; c1cc(ccc
    1CCN)O    		 4-(2-aminoethyl)phenol
    18369
    AEG
    CHEMBL1230845
    ZINC000000000373    		 1 C9 H13 N O InChI=1S/C9H13NO/c1-7(10)
    6-8-2-4-9(11)5-3-8/h2-5,7
    ,11H,6,10H2,1H3/t7-/m1/s1;
    GIKNHHRFLCDOEU-SSDOTTSWSA-N    		 C[C@H](Cc1ccc(cc1)O)N; C[C@@H](N)Cc1ccc(
    O)cc1; C[CH](N)Cc1ccc(O)cc1; CC(Cc1ccc(c
    c1)O)N; Oc1ccc(cc1)CC(N)C    		 4-[(2R)-2-aminopropyl]phenol
    18370
    AEH
    CHEMBL255750
    DB07346    		 1 C10 H15 N O InChI=1S/C10H15NO/c1-2-9-
    7-8(5-6-11)3-4-10(9)12/h3
    -4,7,12H,2,5-6,11H2,1H3;
    LDAFQVRTSOETPE-UHFFFAOYSA-N    		 CCc1cc(ccc1O)CCN; CCc1cc(CCN)ccc1O; Oc1c
    cc(cc1CC)CCN    		 4-(2-aminoethyl)-2-ethylphenol
    18371
    AEI    		 0 C8 H14 N2 O6 InChI=1S/C8H14N2O6/c1-3(6
    (10)8(14)15)16-5(11)2-4(9
    )7(12)13/h3-4,6H,2,9-10H2
    ,1H3,(H,12,13)(H,14,15)/t
    3-,4+,6+/m1/s1;
    YWWVQWYBVSCACV-IWGUZYHVSA-N    		 CC(C(C(=O)O)N)OC(=O)CC(C(=O)O)N; C[C@@H]
    (OC(=O)C[C@H](N)C(O)=O)[C@H](N)C(O)=O; N
    C(C(=O)O)C(C)OC(=O)CC(N)C(=O)O; C[C@H]([
    C@@H](C(=O)O)N)OC(=O)C[C@@H](C(=O)O)N; C
    [CH](OC(=O)C[CH](N)C(O)=O)[CH](N)C(O)=O    		 THREONINE-ASPARTIC ESTER
    18372
    AEJ
    DB03802
    ZINC000013607707    		 4 C29 H33 N3 O InChI=1S/C29H33N3O/c33-27
    -13-14-28-23(20-27)15-17-
    32(25-6-2-1-3-7-25)29(28)
    22-9-11-24(12-10-22)31-19
    -18-30-16-5-4-8-26(30)21-
    31/h1-3,6-7,9-14,20,26,29
    ,33H,4-5,8,15-19,21H2/t26
    -,29+/m0/s1;
    ZGHFWBDHZZKWSI-LITSAYRRSA-N    		 Oc1ccc2[C@H](N(CCc2c1)c3ccccc3)c4ccc(cc4
    )N5CCN6CCCC[C@H]6C5; c1ccc(cc1)N2CCc3cc(
    ccc3C2c4ccc(cc4)N5CCN6CCCCC6C5)O; Oc1ccc
    2[CH](N(CCc2c1)c3ccccc3)c4ccc(cc4)N5CCN6
    CCCC[CH]6C5; c1ccc(cc1)[N@@]2CCc3cc(ccc3
    [C@H]2c4ccc(cc4)[N@]5CC[N@@]6CCCC[C@H]6C
    5)O; Oc1cc3c(cc1)C(N(c2ccccc2)CC3)c6ccc(
    N4CC5N(CC4)CCCC5)cc6    		 (1S)-1-{4-[(9AR)-OCTAHYDRO-2H-PYRIDO[1,2-A]PYRAZIN-2-YL]PHENYL}-2-PHENYL-1,2,3,4-TETRAHYDROISOQUINOLIN-6-OL;
    1-[4-(OCTAHYDRO-PYRIDO[1,2-A]PYRAZIN-2-YL)-PHENYL]-2-PHENYL-1,2,3,4-TETRAHYDRO-ISOQUINOLIN-6-OL
    18373
    AEK
    ZINC000095921405    		 1 C18 H24 N6 O InChI=1S/C18H24N6O/c1-19-
    18-23-14-8-13-15(21-10-22
    -17(13)25)12(16(14)24-18)
    6-7-20-9-11-4-2-3-5-11/h8
    ,10-11,20H,2-7,9H2,1H3,(H
    2,19,23,24)(H,21,22,25);
    IEHXPXUWCFKZTR-UHFFFAOYSA-N    		 CNc1[nH]c2c(CCNCC3CCCC3)c4N=CNC(=O)c4cc2
    n1; CNc1[nH]c2c(n1)cc3c(c2CCNCC4CCCC4)N=
    CNC3=O; O=C2c3cc1nc(NC)nc1c(c3N=CN2)CCNC
    C4CCCC4    		 4-{2-[(cyclopentylmethyl)amino]ethyl}-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
    18374
    AEL
    CHEMBL4558162    		 1 C27 H20 N4 O2 InChI=1S/C27H20N4O2/c1-17
    -8-9-23-22(16-17)29-24(31
    (23)19-10-13-28-14-11-19)
    12-15-30-26(32)20-6-2-4-1
    8-5-3-7-21(25(18)20)27(30
    )33/h2-11,13-14,16H,12,15
    H2,1H3;
    VFDVYUMIEWOVJX-UHFFFAOYSA-N    		 Cc1ccc2c(c1)nc(n2c3ccncc3)CCN4C(=O)c5ccc
    c6c5c(ccc6)C4=O; C2(N(C(=O)c1c3c(ccc1)cc
    cc23)CCc5n(c4ccc(C)cc4n5)c6ccncc6)=O; Cc
    1ccc2n(c3ccncc3)c(CCN4C(=O)c5cccc6cccc(C
    4=O)c56)nc2c1    		 2-{2-[5-methyl-1-(pyridin-4-yl)-1H-benzimidazol-2-yl]ethyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione
    18375
    AEM    		 3 C2 H6 N2 InChI=1S/C2H6N2/c3-1-2-4/
    h1,3H,2,4H2/b3-1+;
    AXQVKDQRBAXYBP-HNQUOIGGSA-N    		 [N@H]=CCN; [H]/N=C/CN; [H]N=CCN; NCC=N 2-AMINOETHANIMIDIC ACID
    18376
    AEN    		 3 C14 H16 N2 O4 S InChI=1S/C14H16N2O4S/c1-1
    0(17)15-8-9-16-13-6-2-5-1
    2-11(13)4-3-7-14(12)21(18
    ,19)20/h2-7,16H,8-9H2,1H3
    ,(H,15,17)(H,18,19,20);
    FBZFLXJHAMMUQM-UHFFFAOYSA-N    		 O=S(=O)(O)c1cccc2c1cccc2NCCNC(=O)C; CC(=
    O)NCCNc1cccc2c1cccc2[S](O)(=O)=O; CC(=O)
    NCCNc1cccc2c1cccc2S(=O)(=O)O    		 5-(1-SULFONAPHTHYL)-ACETYLAMINO-ETHYLAMINE
    18377
    AEO
    CHEMBL4435239
    ZINC000006400002    		 2 C22 H16 N4 O2 S InChI=1S/C22H16N4O2S/c27-
    20-16-10-4-6-14-7-5-11-17
    (19(14)16)21(28)25(20)13-
    12-18-23-24-22(29)26(18)1
    5-8-2-1-3-9-15/h1-11H,12-
    13H2,(H,24,29);
    AYAUBWSUZRFVQO-UHFFFAOYSA-N    		 c1ccc(cc1)N2C(=NNC2=S)CCN3C(=O)c4cccc5c4
    c(ccc5)C3=O; c51c4c(ccc1)C(N(CCC=3N(c2cc
    ccc2)C(=S)NN=3)C(c4ccc5)=O)=O; O=C1N(CCC
    2=NNC(=S)N2c3ccccc3)C(=O)c4cccc5cccc1c45    		 2-[2-(4-phenyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione
    18378
    AEP
    DB03340
    ZINC000002047801    		 1 C7 H14 N O6 P InChI=1S/C7H14NO6P/c1-4(7
    (11)12)3-15(13,14)5(8)2-6
    (9)10/h4-5H,2-3,8H2,1H3,(
    H,9,10)(H,11,12)(H,13,14)
    /t4-,5-/m1/s1;
    NJOTXUMMTTYQMQ-RFZPGFLSSA-N    		 CC(CP(=O)(C(CC(=O)O)N)O)C(=O)O; C[C@H](C
    [P](O)(=O)[C@@H](N)CC(O)=O)C(O)=O; O=P(O
    )(CC(C(=O)O)C)C(N)CC(=O)O; C[CH](C[P](O)
    (=O)[CH](N)CC(O)=O)C(O)=O; C[C@H](C[P@](
    =O)([C@H](CC(=O)O)N)O)C(=O)O    		 3-[(1-AMINO-2-CARBOXY-ETHYL)-HYDROXY-PHOSPHINOYL]-2-METHYL-PROPIONIC ACID
    18379
    AEQ    		 1 C14 H17 N O3 InChI=1S/C14H17NO3/c1-3-1
    3(16)15-8-4-5-10-9-11(14(
    17)18-2)6-7-12(10)15/h6-7
    ,9H,3-5,8H2,1-2H3;
    BXTMIVXDDUNPOP-UHFFFAOYSA-N    		 CCC(=O)N1CCCc2c1ccc(c2)C(=O)OC; CCC(=O)N
    1CCCc2cc(ccc12)C(=O)OC    		 methyl 1-propanoyl-3,4-dihydro-2~{H}-quinoline-6-carboxylate
    18380
    AER
    CHEMBL254328
    DB05812
    ZINC000003797541    		 16 C24 H31 N O InChI=1S/C24H31NO/c1-23-1
    1-9-18(26)14-17(23)5-6-19
    -21-8-7-20(16-4-3-13-25-1
    5-16)24(21,2)12-10-22(19)
    23/h3-5,7,13,15,18-19,21-
    22,26H,6,8-12,14H2,1-2H3/
    t18-,19-,21-,22-,23-,24+/
    m0/s1;
    GZOSMCIZMLWJML-VJLLXTKPSA-N    		 C[C]12CC[CH](O)CC1=CC[CH]3[CH]2CC[C]4(C)
    [CH]3CC=C4c5cccnc5; C[C@]12CC[C@H](O)CC1
    =CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC=C4c
    5cccnc5; C[C@]12CC[C@@H](CC1=CC[C@@H]3[C
    @@H]2CC[C@]4([C@H]3CC=C4c5cccnc5)C)O; OC
    4CC3=CCC5C2C(C(c1cccnc1)=CC2)(C)CCC5C3(C
    )CC4; CC12CCC(CC1=CCC3C2CCC4(C3CC=C4c5cc
    cnc5)C)O    		 Abiraterone;
    (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
    18381
    AES
    CHEMBL1096339
    DB07347
    ZINC000008034834    		 64 C8 H10 F N O2 S InChI=1S/C8H10FNO2S/c9-13
    (11,12)8-3-1-7(2-4-8)5-6-
    10/h1-4H,5-6,10H2;
    MGSKVZWGBWPBTF-UHFFFAOYSA-N    		 O=S(F)(=O)c1ccc(cc1)CCN; c1cc(ccc1CCN)S(
    =O)(=O)F; NCCc1ccc(cc1)[S](F)(=O)=O    		 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE;
    AEBSF
    18382
    AET
    CHEMBL1230851
    ZINC000058655663    		 0 C16 H23 N6 O11 P InChI=1S/C16H23N6O11P/c1-
    6(23)8(15(26)27)20-16(28)
    21(2)12-9-13(18-4-17-12)2
    2(5-19-9)14-11(25)10(24)7
    (33-14)3-32-34(29,30)31/h
    4-8,10-11,14,23-25H,3H2,1
    -2H3,(H,20,28)(H,26,27)(H
    2,29,30,31)/t6-,7-,8+,10-
    ,11-,14-/m1/s1;
    VIABIDFODSKCDL-KQSSXJRRSA-N    		 CC(C(C(=O)O)NC(=O)N(C)c1c2c(ncn1)n(cn2)C
    3C(C(C(O3)COP(=O)(O)O)O)O)O; C[CH](O)[CH
    ](NC(=O)N(C)c1ncnc2n(cnc12)[CH]3O[CH](CO
    [P](O)(O)=O)[CH](O)[CH]3O)C(O)=O; C[C@H]
    ([C@@H](C(=O)O)NC(=O)N(C)c1c2c(ncn1)n(cn
    2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O
    )O)O)O)O; O=C(O)C(NC(=O)N(c3ncnc1c3ncn1C
    2OC(C(O)C2O)COP(=O)(O)O)C)C(O)C; C[C@@H]
    (O)[C@H](NC(=O)N(C)c1ncnc2n(cnc12)[C@@H]
    3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)C
    (O)=O    		 N-[N-(9-B-D-RIBOFURANOSYLPURIN-6-YL)METHYLCARBAMOYL]THREONINE-5'-MONOPHOSPHATE;
    N-(NEBULARIN-6-YL-METHYLCARBAMOYL)-L-THREONINE-5'-MONOPHOSPHATE
    18383
    AEU
    CHEMBL1808759
    ZINC000072175801    		 2 C24 H19 N3 O InChI=1S/C24H19N3O/c1-2-8
    -18(9-3-1)28-19-10-6-7-17
    (13-19)15-25-24-14-21-20-
    11-4-5-12-22(20)27-23(21)
    16-26-24/h1-14,16,27H,15H
    2,(H,25,26);
    DMCDUELFWCRWHE-UHFFFAOYSA-N    		 C(Nc1cc2c([nH]c3ccccc23)cn1)c4cccc(Oc5cc
    ccc5)c4; c1c5c(cc(n1)NCc2cccc(c2)Oc3cccc
    c3)c4ccccc4n5; c1ccc(cc1)Oc2cccc(c2)CNc3
    cc4c5ccccc5[nH]c4cn3    		 N-[(3-phenoxyphenyl)methyl]-9H-beta-carbolin-3-amine
    18384
    AEV    		 4 C19 H12 Cl2 N4 O3 InChI=1S/C19H12Cl2N4O3/c1
    -8-13(16-9-4-2-3-5-10(9)1
    8(27)28-16)17(26)25(24-8)
    19-22-12-7-6-11(20)14(21)
    15(12)23-19/h2-7,16,24H,1
    H3,(H,22,23)/t16-/m1/s1;
    IAWZUQAOMURCLV-MRXNPFEDSA-N    		 c1c2c(ccc1)C(OC2=O)C3=C(C)NN(C3=O)c5nc4c
    (c(c(cc4)Cl)Cl)n5; CC1=C([C@@H]2OC(=O)c3
    ccccc23)C(=O)N(N1)c4[nH]c5ccc(Cl)c(Cl)c5
    n4; CC1=C(C(=O)N(N1)c2[nH]c3ccc(c(c3n2)C
    l)Cl)C4c5ccccc5C(=O)O4; CC1=C(C(=O)N(N1)
    c2[nH]c3ccc(c(c3n2)Cl)Cl)[C@H]4c5ccccc5C
    (=O)O4; CC1=C([CH]2OC(=O)c3ccccc23)C(=O)
    N(N1)c4[nH]c5ccc(Cl)c(Cl)c5n4    		 2-(4,5-dichloro-1H-benzimidazol-2-yl)-5-methyl-4-[(1R)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-1,2-dihydro-3H-pyrazol-3-one
    18385
    AEW
    ZINC000095921219    		 8 C19 H26 N2 O InChI=1S/C19H26N2O/c1-3-4
    -5-6-8-16-11-12-21(19(22)
    13-16)14-17-9-7-10-18(20)
    15(17)2/h7,9-13H,3-6,8,14
    ,20H2,1-2H3;
    PJADLCYVDLAZCT-UHFFFAOYSA-N    		 CCCCCCC1=CC(=O)N(C=C1)Cc2cccc(c2C)N; O=C
    1C=C(C=CN1Cc2c(c(N)ccc2)C)CCCCCC; CCCCCC
    C1=CC(=O)N(Cc2cccc(N)c2C)C=C1    		 1-(3-amino-2-methylbenzyl)-4-hexylpyridin-2(1H)-one
    18386
    AEX
    CHEMBL5083915    		 2 C15 H17 N3 InChI=1S/C15H17N3/c1-2-3-
    8-16-15-9-12-11-6-4-5-7-1
    3(11)18-14(12)10-17-15/h4
    -7,9-10,18H,2-3,8H2,1H3,(
    H,16,17);
    CYCGZJGGMSQCSG-UHFFFAOYSA-N    		 CCCCNc1cc2c3ccccc3[nH]c2cn1; c1c3c(cc(n1
    )NCCCC)c2c(cccc2)n3; CCCCNc1cc2c([nH]c3c
    cccc23)cn1    		 N-butyl-9H-beta-carbolin-3-amine
    18387
    AEY
    CHEMBL333928    		 3 C11 H10 N6 O InChI=1S/C11H10N6O/c12-11
    -13-9-8(15-17-16-9)10(14-
    11)18-6-7-4-2-1-3-5-7/h1-
    5H,6H2,(H3,12,13,14,15,16
    ,17);
    ZHTBAYPUCDCQPX-UHFFFAOYSA-N    		 c1ccccc1COc2nc(N)nc3c2nnn3; c1ccc(cc1)CO
    c2c3c(nc(n2)N)nn[nH]3; Nc1nc(OCc2ccccc2)
    c3[nH]nnc3n1    		 7-(benzyloxy)-1H-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine
    18388
    AEZ    		 2 C8 H12 N2 O4 InChI=1S/C8H12N2O4/c11-1-
    3-4-5(10-2-9-4)7(13)8(14)
    6(3)12/h2-3,6-8,11-14H,1H
    2,(H,9,10)/t3-,6+,7-,8-/m
    0/s1;
    MTUBISADCTVQLI-FBXHKNTESA-N    		 c1[nH]c2c(n1)C(C(C(C2CO)O)O)O; OC[CH]1[C
    H](O)[CH](O)[CH](O)c2nc[nH]c12; c1[nH]c2
    c(n1)[C@@H]([C@H]([C@@H]([C@H]2CO)O)O)O;
    OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nc
    [nH]c12    		 (4~{S},5~{S},6~{R},7~{R})-7-(hydroxymethyl)-4,5,6,7-tetrahydro-1~{H}-benzimidazole-4,5,6-triol
    18389
    AF
    CHEMBL84472
    ZINC000001516303    		 8 C13 H11 N InChI=1S/C13H11N/c14-11-5
    -6-13-10(8-11)7-9-3-1-2-4
    -12(9)13/h1-6,8H,7,14H2;
    CFRFHWQYWJMEJN-UHFFFAOYSA-N    		 c1cccc3c1c2c(cc(N)cc2)C3; Nc1ccc2c(Cc3cc
    ccc23)c1; c1ccc-2c(c1)Cc3c2ccc(c3)N    		 2-AMINOFLUORENE
    18390
    AF0    		 1 C20 H20 F4 N2 O3 S InChI=1S/C20H20F4N2O3S/c1
    -3-8-26-15-6-5-13(9-12(15
    )4-7-16(26)27)25-30(28,29
    )10-14-19(23)17(21)11(2)1
    8(22)20(14)24/h5-6,9,25H,
    3-4,7-8,10H2,1-2H3;
    RHRMCQAKLLGSMI-UHFFFAOYSA-N    		 c1(c(c(c(c(c1F)F)C)F)F)CS(Nc3cc2CCC(N(CC
    C)c2cc3)=O)(=O)=O; CCCN1C(=O)CCc2cc(N[S]
    (=O)(=O)Cc3c(F)c(F)c(C)c(F)c3F)ccc12; CC
    CN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3c(c(c(c(
    c3F)F)C)F)F    		 N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)methanesulfonamide;
    AMF4
    18391
    AF1    		 1 C13 H23 N O8 InChI=1S/C13H23NO8/c1-4-7
    (10(18)12(20)13(21)22-4)1
    4-6-2-5(3-15)8(16)11(19)9
    (6)17/h2,4,6-21H,3H2,1H3/
    t4-,6+,7-,8?,9+,10+,11+,1
    2-,13-/m1/s1;
    RBZIIHWPZWOIDU-MKXIPYFISA-N    		 CC1C(C(C(C(O1)O)O)O)NC2C=C(C(C(C2O)O)O)C
    O; CC1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O
    )N[C@H]2C=C(C([C@@H]([C@H]2O)O)O)CO; C[C
    @H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1N[
    C@H]2C=C(CO)[C@H](O)[C@H](O)[C@H]2O; C[C
    H]1O[CH](O)[CH](O)[CH](O)[CH]1N[CH]2C=C(
    CO)[CH](O)[CH](O)[CH]2O; OC2C(NC1C=C(CO)
    C(O)C(O)C1O)C(OC(O)C2O)C    		 4,6-dideoxy-4-{[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-beta-D-glucopyranose;
    4,6-dideoxy-4-{[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-beta-D-glucose;
    4,6-dideoxy-4-{[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-D-glucose;
    4,6-dideoxy-4-{[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-glucose
    18392
    AF2
    CHEMBL1230853
    ZINC000031414003    		 24 C10 H13 F N5 O6 P InChI=1S/C10H13FN5O6P/c11
    -5-7(17)4(1-21-23(18,19)2
    0)22-10(5)16-3-15-6-8(12)
    13-2-14-9(6)16/h2-5,7,10,
    17H,1H2,(H2,12,13,14)(H2,
    18,19,20)/t4-,5-,7-,10-/m
    1/s1;
    WMEBOUQKZKATDW-QYYRPYCUSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)COP(=O)(O)O)O)F)N; Nc1ncnc2n(cnc1
    2)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3F
    ; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)
    (O)=O)[C@@H](O)[C@H]3F; O=P(O)(O)OCC3OC(
    n2cnc1c(ncnc12)N)C(F)C3O; c1nc(c2c(n1)n(
    cn2)C3C(C(C(O3)COP(=O)(O)O)O)F)N    		 2'-deoxy-2'-fluoroadenosine 5'-(dihydrogen phosphate)
    18393
    AF3    		 749 Al F3 InChI=1S/Al.3FH/h;3*1H/q+
    3;;;/p-3;
    KLZUFWVZNOTSEM-UHFFFAOYSA-K    		 F[Al](F)F ALUMINUM FLUORIDE
    18394
    AF4    		 0 C24 H32 N4 O InChI=1S/C24H32N4O/c1-15(
    2)27-23(25)19-9-5-17(6-10
    -19)21-13-22(29-14-21)18-
    7-11-20(12-8-18)24(26)28-
    16(3)4/h5-16,23-24,27-28H
    ,25-26H2,1-4H3/t23-,24?/m
    0/s1;
    ORNNYBSMFUUDJI-UXMRNZNESA-N    		 CC(C)N[C@H](N)c1ccc(cc1)c2occ(c2)c3ccc(c
    c3)[C@@H](N)NC(C)C; CC(C)NC(c1ccc(cc1)c2
    cc(oc2)c3ccc(cc3)C(N)NC(C)C)N; CC(C)N[CH
    ](N)c1ccc(cc1)c2occ(c2)c3ccc(cc3)[CH](N)
    NC(C)C; o2c(cc(c1ccc(cc1)C(N)NC(C)C)c2)c
    3ccc(cc3)C(N)NC(C)C    		 2,4-BIS{[4-(N-ISOPORPYL)DIAMINOMETHYL]PHENYL}FURAN
    18395
    AF5
    CHEMBL4642209
    ZINC000113154951    		 0 C20 H20 F N3 O3 InChI=1S/C20H20FN3O3/c21-
    14-8-12-17(24(10-4-5-10)9
    -13(19(12)25)20(26)27)11-
    2-1-3-16-15(22)6-7-23(16)
    18(11)14/h1-2,8-10,15-16H
    ,3-7,22H2,(H,26,27)/t15-,
    16-/m1/s1;
    KZNQXATUOHSRHR-HZPDHXFCSA-N    		 c1c2c(c3c(c1F)N4CCC(C4CC=C3)N)N(C=C(C2=O
    )C(=O)O)C5CC5; O=C(O)C3=CN(c2c1C=CCC4N(c
    1c(F)cc2C3=O)CCC4N)C5CC5; c1c2c(c3c(c1F)
    N4CC[C@H]([C@H]4CC=C3)N)N(C=C(C2=O)C(=O)
    O)C5CC5; N[CH]1CCN2[CH]1CC=Cc3c2c(F)cc4C
    (=O)C(=CN(C5CC5)c34)C(O)=O; N[C@@H]1CCN2
    [C@@H]1CC=Cc3c2c(F)cc4C(=O)C(=CN(C5CC5)c
    34)C(O)=O    		 (7aR,8R)-8-amino-4-cyclopropyl-12-fluoro-1-oxo-4,7,7a,8,9,10-hexahydro-1H-pyrrolo[1',2':1,7]azepino[2,3-h]quinoline-2-carboxylic acid
    18396
    AF6
    CHEMBL1668726
    ZINC000029551845    		 2 C18 H15 N3 InChI=1S/C18H15N3/c1-2-6-
    13(7-3-1)11-19-18-10-15-1
    4-8-4-5-9-16(14)21-17(15)
    12-20-18/h1-10,12,21H,11H
    2,(H,19,20);
    AMHUWPNOAHGUFX-UHFFFAOYSA-N    		 c1c4c(cc(n1)NCc2ccccc2)c3ccccc3n4; C(Nc1
    cc2c([nH]c3ccccc23)cn1)c4ccccc4; c1ccc(c
    c1)CNc2cc3c4ccccc4[nH]c3cn2    		 N-benzyl-9H-beta-carbolin-3-amine
    18397
    AF7
    CHEMBL237111
    ZINC000014089767    		 1 C32 H48 O5 InChI=1S/C32H48O5/c1-18-9
    -12-28(4)15-16-30(6)21(25
    (28)19(18)2)17-22(34)26-2
    9(5)13-11-24(37-20(3)33)3
    2(8,27(35)36)23(29)10-14-
    31(26,30)7/h17-19,23-26H,
    9-16H2,1-8H3,(H,35,36)/t1
    8-,19+,23-,24-,25+,26-,28
    -,29+,30-,31-,32-/m1/s1;
    HMMGKOVEOFBCAU-BCDBGHSCSA-N    		 C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@
    @H]4[C@@]5(C)CC[C@@H](OC(C)=O)[C@@](C)([
    C@@H]5CC[C@@]34C)C(O)=O)[C@@H]2[C@H]1C;
    CC1CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5
    (C)C(=O)O)OC(=O)C)C)C)C2C1C)C)C; C[CH]1C
    C[C]2(C)CC[C]3(C)C(=CC(=O)[CH]4[C]5(C)CC
    [CH](OC(C)=O)[C](C)([CH]5CC[C]34C)C(O)=O
    )[CH]2[CH]1C; C[C@@H]1CC[C@@]2(CC[C@@]3(
    C(=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[
    C@H]([C@]5(C)C(=O)O)OC(=O)C)C)C)[C@@H]2[
    C@H]1C)C)C; C45C(C3C(C=C2C1C(C)C(CCC1(C)
    CCC2(C)C3(C)CC4)C)=O)(C)CCC(C5(C)C(O)=O)
    OC(=O)C    		 (3alpha,8alpha,17alpha,18alpha)-3-(acetyloxy)-11-oxours-12-en-23-oic acid
    18398
    AF8
    ZINC000096174944    		 2 C28 H31 N3 O6 S2 InChI=1S/C28H31N3O6S2/c1-
    19(2)17-31(39(35,36)27-12
    -11-26(38-27)25-13-14-29-
    37-25)18-24(33)23(15-20-7
    -4-3-5-8-20)30-28(34)21-9
    -6-10-22(32)16-21/h3-14,1
    6,19,23-24,32-33H,15,17-1
    8H2,1-2H3,(H,30,34)/t23-,
    24+/m0/s1;
    YMMHVVLAGFSMTG-BJKOFHAPSA-N    		 CC(C)CN(CC(C(Cc1ccccc1)NC(=O)c2cccc(c2)O
    )O)S(=O)(=O)c3ccc(s3)c4ccno4; CC(C)C[N@@
    ](C[C@H]([C@H](Cc1ccccc1)NC(=O)c2cccc(c2
    )O)O)S(=O)(=O)c3ccc(s3)c4ccno4; CC(C)CN(
    C[CH](O)[CH](Cc1ccccc1)NC(=O)c2cccc(O)c2
    )[S](=O)(=O)c3sc(cc3)c4oncc4; O=S(=O)(c2
    sc(c1oncc1)cc2)N(CC(C)C)CC(O)C(NC(=O)c3c
    ccc(O)c3)Cc4ccccc4; CC(C)CN(C[C@@H](O)[C
    @H](Cc1ccccc1)NC(=O)c2cccc(O)c2)[S](=O)(
    =O)c3sc(cc3)c4oncc4    		 3-hydroxy-N-{(2S,3R)-3-hydroxy-4-[(2-methylpropyl){[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonyl}amino]-1-phenylbutan-2-yl}benzamide
    18399
    AF9
    CHEMBL3716057
    DB15097
    ZINC000116342482    		 3 C14 H19 N5 O4 S InChI=1S/C14H19N5O4S/c1-7
    (2)8-4-10(22-3)12(24(17,2
    0)21)5-9(8)23-11-6-18-14(
    16)19-13(11)15/h4-7H,1-3H
    3,(H2,17,20,21)(H4,15,16,
    18,19);
    HLWURFKMDLAKOD-UHFFFAOYSA-N    		 COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1[S](N)(=
    O)=O; CC(C)c1cc(c(cc1Oc2cnc(nc2N)N)S(=O)
    (=O)N)OC    		 5-[2,4-bis(azanyl)pyrimidin-5-yl]oxy-2-methoxy-4-propan-2-yl-benzenesulfonamide;
    AF-219
    18400
    AFA
    ZINC000034930447    		 0 C13 H20 N2 O4 InChI=1S/C13H20N2O4/c1-9(
    2)6-4-3-5-7-12(17)15-10(1
    3(18)19)8-11(14)16/h3-5,7
    ,9-10H,6,8H2,1-2H3,(H2,14
    ,16)(H,15,17)(H,18,19)/b4
    -3+,7-5-/t10-/m0/s1;
    MLCJPQMSSCXLNC-IIIRDDERSA-N    		 CC(C)CC=CC=CC(=O)N[CH](CC(N)=O)C(O)=O; O
    =C(NC(C(=O)O)CC(=O)N)/C=C\C=C\CC(C)C; CC
    (C)CC=CC=CC(=O)NC(CC(=O)N)C(=O)O; CC(C)C
    \C=C\C=C/C(=O)N[C@@H](CC(=O)N)C(=O)O; CC
    (C)C\C=C\C=C/C(=O)N[C@@H](CC(N)=O)C(O)=O    		 N-[7-METHYL-OCT-2,4-DIENOYL]ASPARAGINE
    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).