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

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    31201
    NWS    		 1 C20 H26 Mo N10 O15 P2 S2 InChI=1S/C20H26N10O12P2S2
    .Mo.2H2O.O/c21-14-8-16(24
    -3-23-14)30(4-25-8)19-11(
    32)10(31)5(41-19)1-38-43(
    34,35)42-44(36,37)39-2-6-
    12(45)13(46)7-18(40-6)27-
    15-9(26-7)17(33)29-20(22)
    28-15;;;;/h3-7,10-11,18-1
    9,26,31-32,45-46H,1-2H2,(
    H,34,35)(H,36,37)(H2,21,2
    3,24)(H4,22,27,28,29,33);
    ;2*1H2;/q;+4;;;/p-4/t5-,6
    -,7+,10-,11-,18-,19-;;;;/
    m1..../s1;
    JFCKNKBKLSSQDE-NKWKRPJXSA-J    		 NC1=NC2=C(N[CH]3[CH](N2)O[CH](CO[P](O)(=
    O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)
    n5cnc6c(N)ncnc56)C7=C3S[Mo](O)(O)(=O)S7)
    C(=O)N1; NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@
    H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]
    ([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)C7=C3
    S[Mo](O)(O)(=O)S7)C(=O)N1; c1nc(c2c(n1)n
    (cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C
    5=C(C6C(O4)NC7=C(N6)C(=O)NC(=N7)N)S[Mo](
    =O)(S5)(O)O)O)O)N; c1nc(c2c(n1)n(cn2)[C@
    H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=
    O)(O)OC[C@@H]4C5=C([C@H]6[C@@H](O4)NC7=C
    (N6)C(=O)NC(=N7)N)S[Mo](=O)(S5)(O)O)O)O)
    N    		 Moco-AMP
    31202
    NWT    		 14 C39 H52 F2 N6 O8 InChI=1S/C39H52F2N6O8/c1-
    4-5-6-7-13-33(48)43-28(19
    -25-17-26(40)20-27(41)18-
    25)34(49)44-29-22-55-39(5
    4)32-16-23(2)21-47(32)36(
    51)24(3)42-35(50)30-11-8-
    9-14-45(30)38(53)31-12-10
    -15-46(31)37(29)52/h7,13,
    17-18,20,23-24,28-32H,4-6
    ,8-12,14-16,19,21-22H2,1-
    3H3,(H,42,50)(H,43,48)(H,
    44,49)/t23-,24+,28+,29+,3
    0+,31+,32+/m1/s1;
    BAEUBYUDIYWBPI-CSGPBTBZSA-N    		 CCCCC=CC(=O)NC(Cc1cc(cc(c1)F)F)C(=O)NC2C
    OC(=O)C3CC(CN3C(=O)C(NC(=O)C4CCCCN4C(=O)
    C5CCCN5C2=O)C)C; CCCC/C=C/C(=O)N[C@@H](C
    c1cc(F)cc(F)c1)C(=O)N[C@H]2COC(=O)[C@@H]
    3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]4
    CCCCN4C(=O)[C@@H]5CCCN5C2=O; CCCC/C=C/C(
    =O)N[C@@H](Cc1cc(cc(c1)F)F)C(=O)N[C@H]2C
    OC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC(=O
    )[C@@H]4CCCCN4C(=O)[C@@H]5CCCN5C2=O)C)C;
    CCCCC=CC(=O)N[CH](Cc1cc(F)cc(F)c1)C(=O)
    N[CH]2COC(=O)[CH]3C[CH](C)CN3C(=O)[CH](C
    )NC(=O)[CH]4CCCCN4C(=O)[CH]5CCCN5C2=O    		 N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]heptanamide
    31203
    NWV
    CHEMBL4582670
    ZINC000001000907    		 1 C10 H11 N3 O2 InChI=1S/C10H11N3O2/c1-13
    -7-8(6-12-13)5-11-10(14)9
    -3-2-4-15-9/h2-4,6-7H,5H2
    ,1H3,(H,11,14);
    ZPCCCCZFCHPBOS-UHFFFAOYSA-N    		 Cn1cc(cn1)CNC(=O)c2ccco2; Cn1cc(CNC(=O)c
    2occc2)cn1; N(Cc1cn(C)nc1)C(=O)c2ccco2    		 N-[(1-methyl-1H-pyrazol-4-yl)methyl]furan-2-carboxamide
    31204
    NWW
    CHEMBL4778617
    ZINC000005163032    		 1 C10 H12 N6 O4 InChI=1S/C10H12N6O4/c11-7
    -3-9(14-1-13-7)16(2-15-3)
    10-5(18)4(17)6(20-10)8(12
    )19/h1-2,4-6,10,17-18H,(H
    2,12,19)(H2,11,13,14)/t4-
    ,5+,6-,10+/m0/s1;
    BLMHAOGGJQDPLX-LKCKTBJASA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)C(=O)N)O)O)N; NC(=O)[C@H]1O[C@H](
    [C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23; NC(=O
    )[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc
    23; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C(=O)N)
    O)O)N    		 (2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolane-2-carboxamide
    31205
    NWX
    CHEMBL2016761
    ZINC000084588056    		 1 C12 H16 N5 O13 P3 InChI=1S/C12H16N5O13P3/c1
    3-4-12(8-2-1-6-11(14)15-5
    -16-17(6)8)10(19)9(18)7(2
    8-12)3-27-32(23,24)30-33(
    25,26)29-31(20,21)22/h1-2
    ,5,7,9-10,18-19H,3H2,(H,2
    3,24)(H,25,26)(H2,14,15,1
    6)(H2,20,21,22)/t7-,9-,10
    -,12+/m1/s1;
    DFVPCNAMNAPBCX-LTGWCKQJSA-N    		 Nc1ncnn2c1ccc2[C@@]3(O[C@H](CO[P](O)(=O)
    O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
    )C#N; Nc1ncnn2c1ccc2[C]3(O[CH](CO[P](O)(
    =O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
    )C#N; c1cc(n2c1c(ncn2)N)C3(C(C(C(O3)COP(
    =O)(O)OP(=O)(O)OP(=O)(O)O)O)O)C#N; c1cc(
    n2c1c(ncn2)N)[C@]3([C@@H]([C@@H]([C@H](O
    3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)C#N    		 [[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate;
    Remdesivir triphosphate
    31206
    NWY
    ZINC000047556595    		 4 C12 H16 N2 O InChI=1S/C12H16N2O/c1-9-5
    -6-10(7-13-9)8-14-12(15)1
    1-3-2-4-11/h5-7,11H,2-4,8
    H2,1H3,(H,14,15);
    SQKAEGRLXBUQKF-UHFFFAOYSA-N    		 Cc1ccc(cn1)CNC(=O)C2CCC2; Cc1ccc(CNC(=O)
    C2CCC2)cn1; n2c(C)ccc(CNC(=O)C1CCC1)c2    		 N-[(6-methylpyridin-3-yl)methyl]cyclobutanecarboxamide
    31207
    NWZ
    ZINC000257269302    		 1 C15 H21 N7 O4 InChI=1S/C15H21N7O4/c16-1
    2-8-13(19-5-18-12)22(6-20
    -8)15-10(24)9(23)11(26-15
    )14(25)21-7-1-3-17-4-2-7/
    h5-7,9-11,15,17,23-24H,1-
    4H2,(H,21,25)(H2,16,18,19
    )/t9-,10+,11-,15+/m0/s1;
    MPKBIMHULNDLPU-BQVMBELUSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH]([CH](O)[CH]3O
    )C(=O)NC4CCNCC4; c1nc(c2c(n1)n(cn2)[C@H]
    3[C@@H]([C@@H]([C@H](O3)C(=O)NC4CCNCC4)O
    )O)N; Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]([C@
    @H](O)[C@H]3O)C(=O)NC4CCNCC4; c1nc(c2c(n
    1)n(cn2)C3C(C(C(O3)C(=O)NC4CCNCC4)O)O)N    		 (2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)-~{N}-piperidin-4-yl-oxolane-2-carboxamide
    31208
    NX0    		 2 C10 H12 N2 O2 InChI=1S/C10H12N2O2/c1-2-
    9(13)12-6-7-14-10-8(12)4-
    3-5-11-10/h3-5H,2,6-7H2,1
    H3;
    CLJYSIDDPHCCHD-UHFFFAOYSA-N    		 CCC(=O)N1CCOc2ncccc12; CCC(=O)N1CCOc2c1c
    ccn2    		 1-(2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)propan-1-one;
    1-(2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)prop-2-en-1-one (precursor)
    31209
    NX1
    ZINC000095920679    		 1 C12 H8 Br Cl O2 S2 InChI=1S/C12H8BrClO2S2/c1
    3-8-5-7(1-2-9(8)14)6-18-1
    0-3-4-17-11(10)12(15)16/h
    1-5H,6H2,(H,15,16);
    IRIFYVKSSQVSCC-UHFFFAOYSA-N    		 O=C(O)c2sccc2SCc1cc(Br)c(Cl)cc1; c1cc(c(
    cc1CSc2ccsc2C(=O)O)Br)Cl; OC(=O)c1sccc1S
    Cc2ccc(Cl)c(Br)c2    		 3-[(3-bromo-4-chlorobenzyl)sulfanyl]thiophene-2-carboxylic acid
    31210
    NX2
    CHEMBL1910886
    ZINC000073129300    		 1 C13 H11 Cl2 N O3 S3 InChI=1S/C13H11Cl2NO3S3/c
    1-22(18,19)16-13(17)12-11
    (4-5-20-12)21-7-8-2-3-9(1
    4)10(15)6-8/h2-6H,7H2,1H3
    ,(H,16,17);
    WUCGCEYWGIIVMD-UHFFFAOYSA-N    		 O=S(=O)(NC(=O)c2sccc2SCc1cc(Cl)c(Cl)cc1)
    C; CS(=O)(=O)NC(=O)c1c(ccs1)SCc2ccc(c(c2
    )Cl)Cl; C[S](=O)(=O)NC(=O)c1sccc1SCc2ccc
    (Cl)c(Cl)c2    		 3-[(3,4-dichlorobenzyl)sulfanyl]-N-(methylsulfonyl)thiophene-2-carboxamide
    31211
    NX3
    CHEMBL1910888
    ZINC000073129873    		 1 C18 H14 Cl2 N2 O3 S3 InChI=1S/C18H14Cl2N2O3S3/
    c19-14-5-4-11(8-15(14)20)
    10-27-16-6-7-26-17(16)18(
    23)22-28(24,25)13-3-1-2-1
    2(21)9-13/h1-9H,10,21H2,(
    H,22,23);
    FLQMGJTZJKTWPI-UHFFFAOYSA-N    		 c1cc(cc(c1)S(=O)(=O)NC(=O)c2c(ccs2)SCc3c
    cc(c(c3)Cl)Cl)N; O=S(=O)(c1cc(N)ccc1)NC(
    =O)c3sccc3SCc2cc(Cl)c(Cl)cc2; Nc1cccc(c1
    )[S](=O)(=O)NC(=O)c2sccc2SCc3ccc(Cl)c(Cl
    )c3    		 N-[(3-aminophenyl)sulfonyl]-3-[(3,4-dichlorobenzyl)sulfanyl]thiophene-2-carboxamide
    31212
    NX4
    CHEMBL1910889
    ZINC000073140965    		 1 C20 H15 Cl2 N O6 S3 InChI=1S/C20H15Cl2NO6S3/c
    1-29-16-5-3-12(9-13(16)20
    (25)26)32(27,28)23-19(24)
    18-17(6-7-30-18)31-10-11-
    2-4-14(21)15(22)8-11/h2-9
    H,10H2,1H3,(H,23,24)(H,25
    ,26);
    HBYORZQNJPQOQI-UHFFFAOYSA-N    		 O=C(O)c1cc(ccc1OC)S(=O)(=O)NC(=O)c3sccc3
    SCc2cc(Cl)c(Cl)cc2; COc1ccc(cc1C(=O)O)S(
    =O)(=O)NC(=O)c2c(ccs2)SCc3ccc(c(c3)Cl)Cl
    ; COc1ccc(cc1C(O)=O)[S](=O)(=O)NC(=O)c2s
    ccc2SCc3ccc(Cl)c(Cl)c3    		 5-[({3-[(3,4-dichlorobenzyl)sulfanyl]thiophen-2-yl}carbonyl)sulfamoyl]-2-methoxybenzoic acid
    31213
    NX5
    CHEMBL1910963
    ZINC000006884503    		 1 C14 H10 Cl2 O2 S InChI=1S/C14H10Cl2O2S/c15
    -11-6-5-9(7-12(11)16)8-19
    -13-4-2-1-3-10(13)14(17)1
    8/h1-7H,8H2,(H,17,18);
    FKRTWCFFXQWRCJ-UHFFFAOYSA-N    		 OC(=O)c1ccccc1SCc2ccc(Cl)c(Cl)c2; Clc1cc
    c(cc1Cl)CSc2ccccc2C(=O)O; c1ccc(c(c1)C(=
    O)O)SCc2ccc(c(c2)Cl)Cl    		 2-[(3,4-dichlorobenzyl)sulfanyl]benzoic acid
    31214
    NX6
    CHEMBL1222275
    ZINC000001700285    		 7 C12 H13 N O6 InChI=1S/C12H13NO6/c14-10
    (15)6-9(11(16)17)13-12(18
    )19-7-8-4-2-1-3-5-8/h1-5,
    9H,6-7H2,(H,13,18)(H,14,1
    5)(H,16,17)/t9-/m0/s1;
    XYXYXSKSTZAEJW-VIFPVBQESA-N    		 OC(=O)C[C@H](NC(=O)OCc1ccccc1)C(O)=O; O=
    C(O)C(NC(=O)OCc1ccccc1)CC(=O)O; c1ccc(cc
    1)COC(=O)NC(CC(=O)O)C(=O)O; OC(=O)C[CH](
    NC(=O)OCc1ccccc1)C(O)=O; c1ccc(cc1)COC(=
    O)N[C@@H](CC(=O)O)C(=O)O    		 N-[(benzyloxy)carbonyl]-L-aspartic acid
    31215
    NX7
    CHEMBL1450678
    ZINC000000035148    		 6 C11 H11 F2 N O InChI=1S/C11H11F2NO/c12-8
    -4-3-5-9(13)10(8)11(15)14
    -6-1-2-7-14/h3-5H,1-2,6-7
    H2;
    WKDBMZQECSVNDS-UHFFFAOYSA-N    		 c1cc(c(c(c1)F)C(=O)N2CCCC2)F; Fc1cccc(F)
    c1C(=O)N2CCCC2; c1(cccc(c1C(=O)N2CCCC2)F
    )F    		 (2,6-difluorophenyl)(pyrrolidin-1-yl)methanone
    31216
    NX8
    CHEMBL5281978
    ZINC000257293238    		 1 C16 H23 N7 O4 InChI=1S/C16H23N7O4/c17-1
    3-9-14(21-6-20-13)23(7-22
    -9)16-11(25)10(24)12(27-1
    6)15(26)19-5-8-1-3-18-4-2
    -8/h6-8,10-12,16,18,24-25
    H,1-5H2,(H,19,26)(H2,17,2
    0,21)/t10-,11+,12-,16+/m0
    /s1;
    QORMXDVXCHKGRB-MEQWQQMJSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)C(=O)NCC4CCNCC4)O)O)N; Nc1ncnc2n(
    cnc12)[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(
    =O)NCC4CCNCC4; c1nc(c2c(n1)n(cn2)C3C(C(C
    (O3)C(=O)NCC4CCNCC4)O)O)N; Nc1ncnc2n(cnc
    12)[CH]3O[CH]([CH](O)[CH]3O)C(=O)NCC4CCN
    CC4    		 (2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)-~{N}-(piperidin-4-ylmethyl)oxolane-2-carboxamide
    31217
    NX9    		 1 C11 H10 Cl N3 O InChI=1S/C11H10ClN3O/c12-
    9-3-1-2-8(4-9)5-11(16)15-
    10-6-13-14-7-10/h1-4,6-7H
    ,5H2,(H,13,14)(H,15,16);
    SDKQWVALTYIIDW-UHFFFAOYSA-N    		 c1cc(cc(c1)Cl)CC(=O)Nc2c[nH]nc2; O=C(Cc1
    cccc(Cl)c1)Nc1c[NH]nc1; Clc1cccc(CC(=O)N
    c2c[nH]nc2)c1    		 2-(3-chlorophenyl)-N-(1H-pyrazol-4-yl)acetamide
    31218
    NXA    		 2 C4 H7 N O4 InChI=1S/C4H7NO4/c1-2(3(6
    )7)5-4(8)9/h2,5H,1H3,(H,6
    ,7)(H,8,9)/t2-/m0/s1;
    JCVPWRQVQNVNGU-REOHCLBHSA-N    		 C[CH](NC(O)=O)C(O)=O; CC(C(=O)O)NC(=O)O;
    O=C(O)C(NC(=O)O)C; C[C@H](NC(O)=O)C(O)=
    O; C[C@@H](C(=O)O)NC(=O)O    		 N-CARBOXYALANINE
    31219
    NXB    		 1 C11 H16 N6 O3 InChI=1S/C11H16N6O3/c12-5
    -2-20-6(9(19)8(5)18)1-17-
    4-16-7-10(13)14-3-15-11(7
    )17/h3-6,8-9,18-19H,1-2,1
    2H2,(H2,13,14,15)/t5-,6-,
    8-,9+/m1/s1;
    YFNWLMALNRKCLH-GCXDCGAKSA-N    		 N[C@@H]1CO[C@H](Cn2cnc3c(N)ncnc23)[C@H](
    O)[C@@H]1O; N[CH]1CO[CH](Cn2cnc3c(N)ncnc
    23)[CH](O)[CH]1O; c1nc(c2c(n1)n(cn2)CC3C
    (C(C(CO3)N)O)O)N; c1nc(c2c(n1)n(cn2)C[C@
    @H]3[C@@H]([C@@H]([C@@H](CO3)N)O)O)N    		 (2~{R},3~{R},4~{R},5~{R})-2-[(6-aminopurin-9-yl)methyl]-5-azanyl-oxane-3,4-diol
    31220
    NXC    		 4 C23 H33 Cl N3 O5 P Pt InChI=1S/C23H33N3O5P.ClH.
    Pt/c1-6-30-32(29,31-23-11
    -9-22(10-12-23)26(27)28)1
    3-7-8-19-14-20(17-24(2)3)
    16-21(15-19)18-25(4)5;;/h
    9-12,14-15H,6-8,13,17-18H
    2,1-5H3;1H;/q;;+1/p-1/t32
    -;;/m0../s1;
    LZKZTXFYNVLFNV-GDCSGTLQSA-M    		 CCO[P](=O)(CCCc1cc2CN(C)(C)|[Pt]3(Cl)|N(
    C)(C)Cc(c1)c23)Oc4ccc(cc4)[N+]([O-])=O;
    CCO[P@@](=O)(CCCc1cc2c3c(c1)C[N]([Pt]3([
    N](C2)(C)C)Cl)(C)C)Oc4ccc(cc4)[N+](=O)[O
    -]; CCOP(=O)(CCCc1cc2c3c(c1)C[N]([Pt]3([
    N](C2)(C)C)Cl)(C)C)Oc4ccc(cc4)[N+](=O)[O
    -]; CCO[P@@](=O)(CCCc1cc2CN(C)(C)|[Pt]3(
    Cl)|N(C)(C)Cc(c1)c23)Oc4ccc(cc4)[N+]([O-
    ])=O    		 (2,6-bis[(dimethylamino-kappaN)methyl]-4-{3-[(S)-ethoxy(4-nitrophenoxy)phosphoryl]propyl}phenyl-kappaC~1~)(chloro)platinum(2+);
    ethyl 4-nitrophenyl P-[3-(4-(chloroplatino)-1,3-bis > [(dimethylamino)methyl]-phenyl)propyl]phosphonate
    31221
    NXD
    CHEMBL1234863
    ZINC000038191920    		 1 C14 H23 N3 O10 InChI=1S/C14H23N3O10/c1-5
    (18)17-8-6(19)3-14(26-2,1
    3(24)25)27-10(8)9(21)7(20
    )4-16-12(23)11(15)22/h6-1
    0,19-21H,3-4H2,1-2H3,(H2,
    15,22)(H,16,23)(H,17,18)(
    H,24,25)/t6-,7+,8+,9+,10+
    ,14+/m0/s1;
    KJWFCLCEUZUZFP-BYBVIHBISA-N    		 CO[C]1(C[CH](O)[CH](NC(C)=O)[CH](O1)[CH]
    (O)[CH](O)CNC(=O)C(N)=O)C(O)=O; O=C(N)C(
    =O)NCC(O)C(O)C1OC(OC)(C(=O)O)CC(O)C1NC(=
    O)C; CC(=O)NC1C(CC(OC1C(C(CNC(=O)C(=O)N)
    O)O)(C(=O)O)OC)O; CC(=O)N[C@@H]1[C@H](C[
    C@@](O[C@H]1[C@@H]([C@@H](CNC(=O)C(=O)N)
    O)O)(C(=O)O)OC)O; CO[C@@]1(C[C@H](O)[C@@
    H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CNC
    (=O)C(N)=O)C(O)=O    		 methyl 5-acetamido-9-{[amino(oxo)acetyl]amino}-3,5,9-trideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid;
    METHYL 5-(ACETYLAMINO)-9-{[AMINO(OXO)ACETYL]AMINO}-3,5,9-TRIDEOXY-D-GLYCERO-ALPHA-D-GLUCO-NON-2-ULOPYRANOSIDONIC ACID;
    ALPHA METHYL -9-(AMINOOXALYL-AMINO)-9-DEOXYNEU5AC;
    OXAMIDO-NEU5AC;
    methyl 5-acetamido-9-{[amino(oxo)acetyl]amino}-3,5,9-trideoxy-D-glycero-alpha-D-galacto-non-2-ulosidonic acid;
    methyl 5-acetamido-9-{[amino(oxo)acetyl]amino}-3,5,9-trideoxy-D-glycero-D-galacto-non-2-ulosidonic acid;
    methyl 5-acetamido-9-{[amino(oxo)acetyl]amino}-3,5,9-trideoxy-D-glycero-galacto-non-2-ulosidonic acid
    31222
    NXE    		 4 C6 H5 F3 N2 O2 InChI=1S/C6H5F3N2O2/c1-3(
    12)10-5-2-4(11-13-5)6(7,8
    )9/h2H,1H3,(H,10,12);
    KKHMJANPVRFCAR-UHFFFAOYSA-N    		 CC(=O)Nc1cc(no1)C(F)(F)F; CC(=O)Nc1onc(c
    1)C(F)(F)F    		 ~{N}-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethanamide
    31223
    NXF
    CHEMBL5171494    		 1 C26 H22 N6 O2 S InChI=1S/C26H22N6O2S/c1-3
    2-24(25-18(11-27)15-5-2-3
    -7-22(15)35-25)19(13-29-3
    2)14-9-16-20(12-28)30-31-
    26(33)23(16)17(10-14)21-6
    -4-8-34-21/h2-3,5,7,9-10,
    13,21H,4,6,8,12,28H2,1H3,
    (H,31,33)/t21-/m1/s1;
    RXOUGZIIVASWRH-OAQYLSRUSA-N    		 Cn1ncc(c2cc([CH]3CCCO3)c4C(=O)NN=C(CN)c4
    c2)c1c5sc6ccccc6c5C#N; Cn1c(c(cn1)c2cc(c
    3c(c2)C(=NNC3=O)CN)[C@H]4CCCO4)c5c(c6ccc
    cc6s5)C#N; NCC1=NNC(=O)c2c1cc(cc2C1CCCO1
    )c1cnn(C)c1c1sc2ccccc2c1C#N; Cn1c(c(cn1)
    c2cc(c3c(c2)C(=NNC3=O)CN)C4CCCO4)c5c(c6c
    cccc6s5)C#N; Cn1ncc(c2cc([C@H]3CCCO3)c4C
    (=O)NN=C(CN)c4c2)c1c5sc6ccccc6c5C#N    		 (2M)-2-[(4M)-4-{4-(aminomethyl)-1-oxo-8-[(2R)-oxolan-2-yl]-1,2-dihydrophthalazin-6-yl}-1-methyl-1H-pyrazol-5-yl]-1-benzothiophene-3-carbonitrile
    31224
    NXG
    ZINC000095921234    		 2 C19 H27 I N2 O2 InChI=1S/C19H27IN2O2/c1-3
    -22(4-2)17-7-9-21(10-8-17
    )14-16-12-15(6-5-11-23)13
    -18(20)19(16)24/h12-13,17
    ,23-24H,3-4,7-11,14H2,1-2
    H3;
    IDHNPNUDNMDQEU-UHFFFAOYSA-N    		 CCN(CC)C1CCN(CC1)Cc2cc(cc(I)c2O)C#CCO; C
    CN(CC)C1CCN(CC1)Cc2cc(cc(c2O)I)C#CCO; Ic
    1c(O)c(cc(C#CCO)c1)CN2CCC(N(CC)CC)CC2    		 2-{[4-(DIETHYLAMINO)PIPERIDIN-1-YL]METHYL}-4-(3-HYDROXYPROP-1-YN-1-YL)-6-IODOPHENOL
    31225
    NXH
    CHEMBL274957    		 4 C9 H13 N3 O InChI=1S/C9H13N3O/c1-7(2)
    11-9(13)12-8-3-5-10-6-4-8
    /h3-7H,1-2H3,(H2,10,11,12
    ,13);
    JBFXVNVPMKLJIS-UHFFFAOYSA-N    		 CC(C)NC(=O)Nc1ccncc1 1-propan-2-yl-3-pyridin-4-yl-urea
    31226
    NXI    		 1 C11 H13 N3 O InChI=1S/C11H13N3O/c1-2-1
    1(15)12-6-8-3-4-10-9(5-8)
    7-13-14-10/h3-5,7H,2,6H2,
    1H3,(H,12,15)(H,13,14);
    QYEZEWINHDDRMN-UHFFFAOYSA-N    		 CCC(=O)NCc1ccc2[nH]ncc2c1; CCC(=O)NCc1cc
    c2c(c1)cn[nH]2    		 ~{N}-(1~{H}-indazol-5-ylmethyl)propanamide;
    N-(1H-indazol-5-ylmethyl)prop-2-enamide (precursor)
    31227
    NXJ
    ZINC000178912411    		 3 C12 H16 N2 O InChI=1S/C12H16N2O/c1-12(
    2)7-10(12)11(15)14(3)9-5-
    4-6-13-8-9/h4-6,8,10H,7H2
    ,1-3H3/t10-/m1/s1;
    TVMZQESCEGRMKC-SNVBAGLBSA-N    		 CC1(CC1C(=O)N(C)c2cccnc2)C; n2cccc(N(C)C
    (=O)C1C(C1)(C)C)c2; CN(C(=O)[CH]1CC1(C)C
    )c2cccnc2; CN(C(=O)[C@H]1CC1(C)C)c2cccnc
    2; CC1(C[C@@H]1C(=O)N(C)c2cccnc2)C    		 (1S)-N,2,2-trimethyl-N-(pyridin-3-yl)cyclopropane-1-carboxamide
    31228
    NXK    		 1 C16 H15 B F N O6 InChI=1S/C16H15BFNO6/c18-
    12-4-5-13(14(7-12)25-9-15
    (20)21)16(22)19-8-10-2-1-
    3-11(6-10)17(23)24/h1-7,2
    3-24H,8-9H2,(H,19,22)(H,2
    0,21);
    ONNIFGAKNSCDLR-UHFFFAOYSA-N    		 OB(O)c1cccc(CNC(=O)c2ccc(F)cc2OCC(O)=O)c
    1; B(c1cccc(c1)CNC(=O)c2ccc(cc2OCC(=O)O)
    F)(O)O    		 2-(2-((3-boronobenzyl)carbamoyl)-5-fluorophenoxy)acetic acid;
    2-[2-[[3-(dihydroxyboranyl)cyclohexyl]methylcarbamoyl]-5-fluoranyl-phenoxy]ethanoic acid
    31229
    NXL
    ZINC000098209247    		 120 C7 H13 N3 O6 S InChI=1S/C7H13N3O6S/c8-7(
    12)6-2-1-5(3-10(6)4-11)9-
    16-17(13,14)15/h4-6,9H,1-
    3H2,(H2,8,12)(H,13,14,15)
    /t5-,6+/m1/s1;
    WJDGWXPPFHLLNL-RITPCOANSA-N    		 O=CN1C(C(N)=O)CCC(C1)NOS(=O)(O)=O; C1CC(
    N(CC1NOS(=O)(=O)O)C=O)C(=O)N; NC(=O)[CH]
    1CC[CH](CN1C=O)NO[S](O)(=O)=O; C1C[C@H](
    N(C[C@@H]1NOS(=O)(=O)O)C=O)C(=O)N; NC(=O
    )[C@@H]1CC[C@H](CN1C=O)NO[S](O)(=O)=O    		 (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide;
    avibactam, bound form;
    NXL104, bound form
    31230
    NXM
    ZINC000045893383    		 0 C11 H17 N3 O InChI=1S/C11H17N3O/c1-2-9
    (1)11-13-10(15-14-11)7-8-
    3-5-12-6-4-8/h8-9,12H,1-7
    H2;
    UMIHXIWIKFHJRW-UHFFFAOYSA-N    		 n2c(CC1CCNCC1)onc2C3CC3; C1CC1c2nc(on2)C
    C3CCNCC3; C1CC(CCN1)Cc2onc(n2)C3CC3    		 4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
    31231
    NXN
    ZINC000005889266    		 2 C10 H11 Cl2 N O2 S InChI=1S/C10H11Cl2NO2S/c1
    1-7-1-2-9(8(12)5-7)15-6-1
    0(14)13-3-4-16/h1-2,5,16H
    ,3-4,6H2,(H,13,14);
    ZKLFUOFLXGWIIY-UHFFFAOYSA-N    		 SCCNC(=O)COc1ccc(Cl)cc1Cl; c1cc(c(cc1Cl)
    Cl)OCC(=O)NCCS; Clc1cc(Cl)ccc1OCC(=O)NCC
    S    		 2-(2,4-DICHLORO-PHENOXY)-N-(2-MERCAPTO-ETHYL)-ACETAMIDE;
    DICA
    31232
    NXO    		 2 C19 H14 F N O3 S InChI=1S/C19H14FNO3S/c20-
    18-7-2-1-5-16(18)13-8-10-
    14(11-9-13)17-6-3-4-15-12
    -21-25(22,23)24-19(15)17/
    h1-11,21H,12H2;
    ICOQPOKTWUAKMT-UHFFFAOYSA-N    		 Fc1ccccc1c2ccc(cc2)c3cccc4CN[S](=O)(=O)O
    c34; c1ccc(c(c1)c2ccc(cc2)c3cccc4c3OS(=O
    )(=O)NC4)F    		 8-[4-(2-fluorophenyl)phenyl]-3,4-dihydro-1,2$l^{6},3-benzoxathiazine 2,2-dioxide
    31233
    NXP
    ZINC000098209248    		 1 C18 H18 N6 O InChI=1S/C18H18N6O/c1-11(
    23-24-18(19)20)12-6-8-13(
    9-7-12)22-17(25)15-10-21-
    16-5-3-2-4-14(15)16/h2-10
    ,21H,1H3,(H,22,25)(H4,19,
    20,24)/b23-11+;
    BTFCNWPQBVODIL-FOKLQQMPSA-N    		 O=C(c2c1ccccc1nc2)Nc3ccc(\C(=N\NC(=[N@H]
    )N)C)cc3; C/C(=N\NC(=N)N)/c1ccc(cc1)NC(=
    O)c2c[nH]c3c2cccc3; CC(=NNC(N)=N)c1ccc(N
    C(=O)c2c[nH]c3ccccc23)cc1; CC(=NNC(=N)N)
    c1ccc(cc1)NC(=O)c2c[nH]c3c2cccc3; CC(=N\
    NC(N)=N)/c1ccc(NC(=O)c2c[nH]c3ccccc23)cc
    1    		 N-{4-[(1E)-N-CARBAMIMIDOYLETHANEHYDRAZONOYL]PHENYL}-1H-INDOLE-3-CARBOXAMIDE
    31234
    NXQ    		 1 C17 H17 F N O5 S InChI=1S/C17H17FNO5S/c1-2
    5(23)13-4-2-3-11(7-13)9-1
    9-17(22)14-6-5-12(18)8-15
    (14)24-10-16(20)21/h2-8,2
    3H,9-10H2,1H3,(H,19,22)(H
    ,20,21)/q-1;
    QWECZCOMCCHXGA-UHFFFAOYSA-N    		 C[S-](c1cccc(c1)CNC(=O)c2ccc(cc2OCC(=O)O
    )F)O; C[S@-](O)c1cccc(CNC(=O)c2ccc(F)cc2
    OCC(O)=O)c1; C[S-](O)c1cccc(CNC(=O)c2ccc
    (F)cc2OCC(O)=O)c1    		 2-[5-fluoranyl-2-[[3-[methyl(oxidanyl)-$l^{3}-sulfanyl]phenyl]methylcarbamoyl]phenoxy]ethanoic acid
    31235
    NXR    		 2 C32 H34 N4 O2 S InChI=1S/C32H34N4O2S/c37-
    31(28-16-9-18-34-23-28)36
    -29(20-25-10-3-1-4-11-25)
    24-39-30(21-26-12-5-2-6-1
    3-26)32(38)35-19-8-15-27-
    14-7-17-33-22-27/h1-7,9-1
    4,16-18,22-23,29-30H,8,15
    ,19-21,24H2,(H,35,38)(H,3
    6,37)/t29-,30+/m0/s1;
    CGXUDBVKADUBKA-XZWHSSHBSA-N    		 O=C(NC(Cc1ccccc1)CSC(Cc1ccccc1)C(=O)NCCC
    c1cccnc1)c1cccnc1; c1ccc(cc1)CC(CSC(Cc2c
    cccc2)C(=O)NCCCc3cccnc3)NC(=O)c4cccnc4;
    O=C(NCCCc1cccnc1)[CH](Cc2ccccc2)SC[CH](C
    c3ccccc3)NC(=O)c4cccnc4; O=C(NCCCc1cccnc
    1)[C@@H](Cc2ccccc2)SC[C@H](Cc3ccccc3)NC(
    =O)c4cccnc4; c1ccc(cc1)C[C@@H](CS[C@H](C
    c2ccccc2)C(=O)NCCCc3cccnc3)NC(=O)c4cccnc
    4    		 N-[(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]pyridine-3-carboxamide
    31236
    NXS
    ZINC000000158945    		 2 C10 H15 N3 O InChI=1S/C10H15N3O/c14-8-
    9-2-6-13(7-3-9)10-11-4-1-
    5-12-10/h1,4-5,9,14H,2-3,
    6-8H2;
    ZUNGTEUNVMHDIX-UHFFFAOYSA-N    		 OCC1CCN(CC1)c2ncccn2; N2(c1ncccn1)CCC(CC
    2)CO; c1cnc(nc1)N2CCC(CC2)CO    		 [1-(pyrimidin-2-yl)piperidin-4-yl]methanol
    31237
    NXT
    ZINC000076595345    		 5 C9 H10 O3 InChI=1S/C9H10O3/c10-9(11
    )7-5-12-8-4-2-1-3-6(7)8/h
    5H,1-4H2,(H,10,11);
    QQPMDRGNNFKVEL-UHFFFAOYSA-N    		 c1c(c2c(o1)CCCC2)C(=O)O; OC(=O)c1coc2CCC
    Cc12    		 4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid
    31238
    NXU
    ZINC000098209249    		 2 C19 H22 N2 O5 S InChI=1S/C19H22N2O5S/c1-1
    9(2)15(18(25)26)21-17(27-
    19)12(9-22)20-16(24)14-11
    -6-4-3-5-10(11)7-8-13(14)
    23/h3-8,12,15,17,21-23H,9
    H2,1-2H3,(H,20,24)(H,25,2
    6)/t12-,15+,17-/m1/s1;
    BZLDRFAHCQLJIH-ISTRZQFTSA-N    		 CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@@H](CO)NC
    (=O)c2c(O)ccc3ccccc23; CC1([C@@H](N[C@H]
    (S1)[C@@H](CO)NC(=O)c2c3ccccc3ccc2O)C(=O
    )O)C; O=C(NC(C1SC(C(N1)C(=O)O)(C)C)CO)c3
    c2ccccc2ccc3O; CC1(C(NC(S1)C(CO)NC(=O)c2
    c3ccccc3ccc2O)C(=O)O)C; CC1(C)S[CH](N[CH
    ]1C(O)=O)[CH](CO)NC(=O)c2c(O)ccc3ccccc23    		 (2R,4S)-2-[(1R)-2-hydroxy-1-{[(2-hydroxynaphthalen-1-yl)carbonyl]amino}ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
    31239
    NXV
    CHEMBL1910966
    ZINC000073139326    		 1 C18 H14 Cl2 O3 S InChI=1S/C18H14Cl2O3S/c19
    -15-7-5-13(9-16(15)20)11-
    24-17-10-12(3-1-2-8-21)4-
    6-14(17)18(22)23/h4-7,9-1
    0,21H,2,8,11H2,(H,22,23);
    LYKDQGOGGHKHLP-UHFFFAOYSA-N    		 Clc1ccc(cc1Cl)CSc2cc(C#CCCO)ccc2C(=O)O;
    c1cc(c(cc1CSc2cc(ccc2C(=O)O)C#CCCO)Cl)Cl
    ; OCCC#Cc1ccc(C(O)=O)c(SCc2ccc(Cl)c(Cl)c
    2)c1    		 2-[(3,4-dichlorobenzyl)sulfanyl]-4-(4-hydroxybut-1-yn-1-yl)benzoic acid
    31240
    NXW
    ZINC000098209250    		 2 C27 H25 Cl2 N3 O3 S InChI=1S/C27H25Cl2N3O3S/c
    1-30-11-12-31-16-26(33)32
    -21-4-2-3-18(13-21)5-6-19
    -7-9-22(27(34)35)25(15-19
    )36-17-20-8-10-23(28)24(2
    9)14-20/h2-4,7-10,13-15,3
    0-31H,11-12,16-17H2,1H3,(
    H,32,33)(H,34,35);
    ZFBIDSCNZFTQMQ-UHFFFAOYSA-N    		 Clc1ccc(cc1Cl)CSc3cc(C#Cc2cccc(NC(=O)CNC
    CNC)c2)ccc3C(=O)O; CNCCNCC(=O)Nc1cccc(c1
    )C#Cc2ccc(C(O)=O)c(SCc3ccc(Cl)c(Cl)c3)c2
    ; CNCCNCC(=O)Nc1cccc(c1)C#Cc2ccc(c(c2)SC
    c3ccc(c(c3)Cl)Cl)C(=O)O    		 2-[(3,4-dichlorobenzyl)sulfanyl]-4-{[3-({N-[2-(methylamino)ethyl]glycyl}amino)phenyl]ethynyl}benzoic acid
    31241
    NXX
    DB04099
    ZINC000008216447    		 0 C21 H27 N6 O15 P2 InChI=1S/C21H26N6O15P2/c2
    2-17-12-18(24-7-23-17)27(
    8-25-12)20-16(31)14(29)11
    (41-20)6-39-44(36,37)42-4
    3(34,35)38-5-10-13(28)15(
    30)19(40-10)26-3-1-2-9(4-
    26)21(32)33/h1-4,7-8,10-1
    1,13-16,19-20,28-31H,5-6H
    2,(H4-,22,23,24,32,33,34,
    35,36,37)/p+1/t10-,11-,13
    -,14-,15-,16-,19-,20-/m1/
    s1;
    SENPVEZBRZQVST-HISDBWNOSA-O    		 c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](
    O2)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]3[C
    @H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O
    )O)C(=O)O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H]
    (CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H
    ]([C@H](O)[C@@H]4O)[n+]5cccc(c5)C(O)=O)[
    C@@H](O)[C@H]3O; Nc1ncnc2n(cnc12)[CH]3O[
    CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH](
    [CH](O)[CH]4O)[n+]5cccc(c5)C(O)=O)[CH](O
    )[CH]3O; c1cc(c[n+](c1)C2C(C(C(O2)COP(=O
    )(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N
    )O)O)O)O)C(=O)O
    31242
    NXY
    CHEMBL1403981
    ZINC000003883136    		 4 C12 H8 Cl2 O2 S2 InChI=1S/C12H8Cl2O2S2/c13
    -8-2-1-7(5-9(8)14)6-18-10
    -3-4-17-11(10)12(15)16/h1
    -5H,6H2,(H,15,16);
    UCHDVTOVFHVWOS-UHFFFAOYSA-N    		 c1cc(c(cc1CSc2ccsc2C(=O)O)Cl)Cl; OC(=O)c
    1sccc1SCc2ccc(Cl)c(Cl)c2; O=C(O)c2sccc2S
    Cc1cc(Cl)c(Cl)cc1    		 3-[(3,4-dichlorobenzyl)sulfanyl]thiophene-2-carboxylic acid
    31243
    NXZ
    ZINC000095920847    		 2 C19 H23 N5 O InChI=1S/C19H23N5O/c20-15
    -11-23(12-17(15)24-9-5-4-
    8-19(24)25)18-10-16(21-13
    -22-18)14-6-2-1-3-7-14/h1
    -3,6-7,10,13,15,17H,4-5,8
    -9,11-12,20H2/t15-,17-/m0
    /s1;
    FHAABBQZMYZFKY-RDJZCZTQSA-N    		 N[CH]1CN(C[CH]1N2CCCCC2=O)c3cc(ncn3)c4cc
    ccc4; O=C4N(C3CN(c2ncnc(c1ccccc1)c2)CC3N
    )CCCC4; N[C@H]1CN(C[C@@H]1N2CCCCC2=O)c3c
    c(ncn3)c4ccccc4; c1ccc(cc1)c2cc(ncn2)N3C
    C(C(C3)N4CCCCC4=O)N; c1ccc(cc1)c2cc(ncn2
    )N3C[C@@H]([C@H](C3)N4CCCCC4=O)N    		 1-[(3S,4S)-4-amino-1-(6-phenylpyrimidin-4-yl)pyrrolidin-3-yl]piperidin-2-one
    31244
    NY0
    CHEMBL4784890
    ZINC000007452880    		 1 C11 H12 N2 O2 InChI=1S/C11H12N2O2/c1-2-
    11(15)13-7-10(14)12-8-5-3
    -4-6-9(8)13/h3-6H,2,7H2,1
    H3,(H,12,14);
    YCDLZRNCWDUXPK-UHFFFAOYSA-N    		 CCC(=O)N1CC(=Nc2ccccc12)O; CCC(=O)N1CC(=
    Nc2c1cccc2)O    		 1-(3-oxidanyl-2~{H}-quinoxalin-1-yl)propan-1-one;
    4-prop-2-enoyl-1,3-dihydroquinoxalin-2-one (precursor)
    31245
    NY1
    ZINC000048326014    		 1 C10 H14 N2 O2 S InChI=1S/C10H14N2O2S/c1-8
    -11-9(7-15-8)6-10(13)12-2
    -4-14-5-3-12/h7H,2-6H2,1H
    3;
    ZGUYZZRXRYNXNN-UHFFFAOYSA-N    		 Cc1scc(CC(=O)N2CCOCC2)n1; n2c(CC(N1CCOCC
    1)=O)csc2C; Cc1nc(cs1)CC(=O)N2CCOCC2    		 2-(2-methyl-1,3-thiazol-4-yl)-1-(morpholin-4-yl)ethan-1-one
    31246
    NY2
    ZINC000004343613    		 8 C9 H5 Br N6 O3 InChI=1S/C9H5BrN6O3/c10-6
    -8-11-1-4(3-15(8)14-9(6)1
    7)7-5(16(18)19)2-12-13-7/
    h1-3H,(H,12,13)(H,14,17);
    GPUSMPJXAIFKFV-UHFFFAOYSA-N    		 O=[N+](c1c(nnc1)C2=CN3C(N=C2)=C(Br)C(=O)
    N3)[O-]; [O-][N+](=O)c1c[nH]nc1C2=CN3NC(
    =O)C(=C3N=C2)Br; c1c(c(n[nH]1)C2=CN3C(=C
    (C(=O)N3)Br)N=C2)[N+](=O)[O-]    		 3-bromo-6-(4-nitro-1H-pyrazol-3-yl)pyrazolo[1,5-a]pyrimidin-2(1H)-one
    31247
    NY3
    CHEMBL4855805    		 2 C27 H30 N4 O4 InChI=1S/C27H30N4O4/c1-4-
    31(5-2)21-9-10-22-18(3)23
    (26(32)35-25(22)14-21)11-
    12-34-27(33)29-15-19-7-6-
    8-20(13-19)24-16-28-17-30
    -24/h6-10,13-14,16-17H,4-
    5,11-12,15H2,1-3H3,(H,28,
    30)(H,29,33);
    WFSFODPKYFDLDK-UHFFFAOYSA-N    		 CCN(CC)c1ccc2c(c1)OC(=O)C(=C2C)CCOC(=O)N
    Cc3cccc(c3)c4cnc[nH]4; CCN(CC)c1ccc2C(=C
    (CCOC(=O)NCc3cccc(c3)c4[nH]cnc4)C(=O)Oc2
    c1)C    		 2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethyl ~{N}-[[3-(1~{H}-imidazol-5-yl)phenyl]methyl]carbamate
    31248
    NY4
    ZINC000020282200    		 2 C12 H16 N2 O InChI=1S/C12H16N2O/c1-8(1
    3)9-4-6-11(7-5-9)14-12(15
    )10-2-3-10/h4-8,10H,2-3,1
    3H2,1H3,(H,14,15)/t8-/m0/
    s1;
    CELFORIQAQLUCB-QMMMGPOBSA-N    		 C[C@H](N)c1ccc(NC(=O)C2CC2)cc1; NC(C)c1c
    cc(cc1)NC(=O)C2CC2; C[C@@H](c1ccc(cc1)NC
    (=O)C2CC2)N; CC(c1ccc(cc1)NC(=O)C2CC2)N;
    C[CH](N)c1ccc(NC(=O)C2CC2)cc1    		 N-{4-[(1S)-1-aminoethyl]phenyl}cyclopropanecarboxamide
    31249
    NY5
    ZINC000004219010    		 4 C11 H12 O2 InChI=1S/C11H12O2/c12-11(
    13)10-6-5-8-3-1-2-4-9(8)7
    -10/h5-7H,1-4H2,(H,12,13);
    RSWXAGBBPCRION-UHFFFAOYSA-N    		 c1cc2c(cc1C(=O)O)CCCC2; OC(=O)c1ccc2CCCC
    c2c1    		 5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
    31250
    NY6
    CHEMBL4851449    		 2 C27 H32 N6 O5 InChI=1S/C27H32N6O5/c1-4-
    31(5-2)18-6-7-19-17(3)20(
    24(35)38-22(19)14-18)8-11
    -33-25(36)27(30-26(33)37)
    9-12-32(13-10-27)23(34)21
    -15-28-16-29-21/h6-7,14-1
    6H,4-5,8-13H2,1-3H3,(H,28
    ,29)(H,30,37);
    RSEDTPABRZYZKU-UHFFFAOYSA-N    		 CCN(CC)c1ccc2C(=C(CCN3C(=O)NC4(CCN(CC4)C
    (=O)c5[nH]cnc5)C3=O)C(=O)Oc2c1)C; CCN(CC
    )c1ccc2c(c1)OC(=O)C(=C2C)CCN3C(=O)C4(CCN
    (CC4)C(=O)c5cnc[nH]5)NC3=O    		 3-[2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethyl]-8-(1~{H}-imidazol-5-ylcarbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
    31251
    NY7
    ZINC000004201706    		 4 C10 H14 N2 O2 InChI=1S/C10H14N2O2/c1-7-
    3-4-9(14-2)8(5-7)12-10(13
    )6-11/h3-5H,6,11H2,1-2H3,
    (H,12,13);
    SRFLDWOWAGQZAD-UHFFFAOYSA-N    		 Cc1ccc(c(c1)NC(=O)CN)OC; N(c1cc(ccc1OC)C
    )C(CN)=O; COc1ccc(C)cc1NC(=O)CN    		 N-(2-methoxy-5-methylphenyl)glycinamide
    31252
    NY8
    CHEMBL5178765    		 3 C31 H40 N6 O2 InChI=1S/C31H40N6O2/c1-36
    (2)15-7-14-32-31-34-27-20
    -29(39-4)28(38-3)19-26(27
    )30(35-31)33-25-12-16-37(
    17-13-25)21-22-10-11-23-8
    -5-6-9-24(23)18-22/h5-6,8
    -11,18-20,25H,7,12-17,21H
    2,1-4H3,(H2,32,33,34,35);
    UAQFERXHHSHKOB-UHFFFAOYSA-N    		 CN(C)CCCNc1nc2cc(c(cc2c(n1)NC3CCN(CC3)Cc
    4ccc5ccccc5c4)OC)OC; COc1cc2nc(NCCCN(C)C
    )nc(NC3CCN(CC3)Cc4ccc5ccccc5c4)c2cc1OC    		 ~{N}2-[3-(dimethylamino)propyl]-6,7-dimethoxy-~{N}4-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]quinazoline-2,4-diamine
    31253
    NY9
    CHEMBL5203656    		 2 C23 H28 N4 O3 InChI=1S/C23H28N4O3/c1-4-
    27(5-2)18-8-9-19-16(3)20(
    22(28)30-21(19)13-18)10-1
    2-25-23(29)26-15-17-7-6-1
    1-24-14-17/h6-9,11,13-14H
    ,4-5,10,12,15H2,1-3H3,(H2
    ,25,26,29);
    WLXNTQQMVXKPGD-UHFFFAOYSA-N    		 CCN(CC)c1ccc2c(c1)OC(=O)C(CCNC(=O)NCc1cc
    cnc1)=C2C; CCN(CC)c1ccc2C(=C(CCNC(=O)NCc
    3cccnc3)C(=O)Oc2c1)C; CCN(CC)c1ccc2c(c1)
    OC(=O)C(=C2C)CCNC(=O)NCc3cccnc3    		 N-{2-[7-(diethylamino)-4-methyl-2-oxo-2H-1-benzopyran-3-yl]ethyl}-N'-[(pyridin-3-yl)methyl]urea
    31254
    NYA    		 1 C34 H50 O3 InChI=1S/C34H50O3/c1-21(6
    -11-32(37)34-18-24-13-25(
    19-34)15-26(14-24)20-34)2
    8-9-10-29-27(5-4-12-33(28
    ,29)3)8-7-23-16-30(35)22(
    2)31(36)17-23/h6-8,11,21,
    24-26,28-32,35-37H,2,4-5,
    9-10,12-20H2,1,3H3/b11-6+
    ,27-8+/t21-,24-,25+,26-,2
    8-,29+,30-,31-,32-,33-,34
    -/m1/s1;
    XEQPVMGAXBNZAH-XMMQUESESA-N    		 C[CH](C=C[CH](O)C12CC3CC(CC(C3)C1)C2)[CH
    ]4CC[CH]5C(CCC[C]45C)=CC=C6C[CH](O)C(=C)
    [CH](O)C6; C[C@H](/C=C/[C@@H](O)C12CC3CC
    (CC(C3)C1)C2)[C@H]4CC[C@H]5\C(CCC[C@]45C
    )=C\C=C/6C[C@@H](O)C(=C)[C@H](O)C/6; C[C
    @H](\C=C\[C@H](C12CC3CC(C1)CC(C3)C2)O)[C
    @H]4CC[C@@H]\5[C@@]4(CCC/C5=C\C=C6C[C@H]
    (C(=C)[C@@H](C6)O)O)C; OC6/C(=C)C(O)CC(=
    C\C=C2\C1CCC(C1(C)CCC2)C(/C=C/C(O)C34CC5
    CC(C3)CC(C4)C5)C)\C6; CC(C=CC(C12CC3CC(C
    1)CC(C3)C2)O)C4CCC5C4(CCCC5=CC=C6CC(C(=C
    )C(C6)O)O)C    		 (1R,3R,7E,17beta)-17-{(1R,2E,4R)-4-hydroxy-1-methyl-4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]but-2-en-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
    31255
    NYB    		 0 C8 H17 N O2 S InChI=1S/C8H17NO2S/c1-4-6
    (2)12-5-7(9-3)8(10)11/h6-
    7,9H,4-5H2,1-3H3,(H,10,11
    )/t6-,7+/m1/s1;
    UXCFOODULRZHMV-RQJHMYQMSA-N    		 CC[C@@H](C)SC[C@H](NC)C(O)=O; CCC(C)SCC(
    C(=O)O)NC; CC[CH](C)SC[CH](NC)C(O)=O; O=
    C(O)C(NC)CSC(CC)C; CC[C@@H](C)SC[C@@H](C
    (=O)O)NC    		 N-METHYL-S-[(1R)-1-METHYLPROPYL]-L-CYSTEINE
    31256
    NYC    		 0 C17 H18 N4 O4 InChI=1S/C17H18N4O4/c1-9(
    22)15(18)16-20-13(17(25)2
    1(16)8-14(23)24)6-10-7-19
    -12-5-3-2-4-11(10)12/h2-7
    ,9,15,19,22H,8,18H2,1H3,(
    H,23,24)/b13-6-/t9-,15+/m
    1/s1;
    COQNVMWLDCUFMG-HNGJRXCUSA-N    		 C[CH](O)[CH](N)C1=NC(=Cc2c[nH]c3ccccc23)
    C(=O)N1CC(O)=O; C[C@@H](O)[C@H](N)C1=N\C
    (=C/c2c[nH]c3ccccc23)C(=O)N1CC(O)=O; O=C
    1N(C(=N/C1=C\c3c2ccccc2nc3)C(N)C(O)C)CC(
    =O)O; CC(C(C1=NC(=Cc2c[nH]c3c2cccc3)C(=O
    )N1CC(=O)O)N)O; C[C@H]([C@@H](C1=N/C(=C\
    c2c[nH]c3c2cccc3)/C(=O)N1CC(=O)O)N)O    		 [(4E)-2-[(1R,2S)-1-AMINO-2-HYDROXYPROPYL]-4-(1H-INDOL-3-YLMETHYLENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID
    31257
    NYE
    CHEMBL1935084
    ZINC000000336737    		 1 C11 H9 N O2 InChI=1S/C11H9NO2/c12-10-
    6-8-4-2-1-3-7(8)5-9(10)11
    (13)14/h1-6H,12H2,(H,13,1
    4);
    XFXOLBNQYFRSLQ-UHFFFAOYSA-N    		 c1ccc2cc(c(cc2c1)C(=O)O)N; Nc1cc2ccccc2c
    c1C(O)=O    		 3-azanylnaphthalene-2-carboxylic acid
    31258
    NYF    		 2 C34 H37 N5 O3 S InChI=1S/C34H37N5O3S/c40-
    32(24-38-33(41)29-16-9-18
    -36-23-29)39-30(20-26-10-
    3-1-4-11-26)25-43-31(21-2
    7-12-5-2-6-13-27)34(42)37
    -19-8-15-28-14-7-17-35-22
    -28/h1-7,9-14,16-18,22-23
    ,30-31H,8,15,19-21,24-25H
    2,(H,37,42)(H,38,41)(H,39
    ,40)/t30-,31+/m0/s1;
    LKJAHHMUSXXSAP-IOWSJCHKSA-N    		 c1ccc(cc1)CC(CSC(Cc2ccccc2)C(=O)NCCCc3cc
    cnc3)NC(=O)CNC(=O)c4cccnc4; O=C(NCC(=O)N
    C(Cc1ccccc1)CSC(Cc1ccccc1)C(=O)NCCCc1ccc
    nc1)c1cccnc1; O=C(CNC(=O)c1cccnc1)N[CH](
    CS[CH](Cc2ccccc2)C(=O)NCCCc3cccnc3)Cc4cc
    ccc4; O=C(CNC(=O)c1cccnc1)N[C@H](CS[C@H]
    (Cc2ccccc2)C(=O)NCCCc3cccnc3)Cc4ccccc4;
    c1ccc(cc1)C[C@@H](CS[C@H](Cc2ccccc2)C(=O
    )NCCCc3cccnc3)NC(=O)CNC(=O)c4cccnc4    		 N-(2-oxo-2-{[(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]amino}ethyl)pyridine-3-carboxamide
    31259
    NYG
    ZINC000058638798    		 0 C15 H16 N4 O5 InChI=1S/C15H16N4O5/c16-1
    0(6-12(17)21)14-18-11(15(
    24)19(14)7-13(22)23)5-8-1
    -3-9(20)4-2-8/h1-5,10,20H
    ,6-7,16H2,(H2,17,21)(H,22
    ,23)/b11-5-/t10-/m0/s1;
    PASGKYDMGFODGK-QIMWGGGBSA-N    		 c1cc(ccc1C=C2C(=O)N(C(=N2)C(CC(=O)N)N)CC
    (=O)O)O; O=C(N)CC(N)C1=N/C(C(=O)N1CC(=O)
    O)=C\c2ccc(O)cc2; N[C@@H](CC(N)=O)C1=N\C
    (=C/c2ccc(O)cc2)C(=O)N1CC(O)=O; N[CH](CC
    (N)=O)C1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O
    ; c1cc(ccc1\C=C/2\C(=O)N(C(=N2)[C@H](CC(
    =O)N)N)CC(=O)O)O    		 [(4Z)-2-[(1S)-1,3-DIAMINO-3-OXOPROPYL]-4-(4-HYDROXYBENZYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID;
    CHROMOPHORE (ASN-TYR-GLY)
    31260
    NYH
    ZINC000004528664    		 1 C6 H9 N O2 InChI=1S/C6H9NO2/c8-7(9)6
    -4-2-1-3-5-6/h4H,1-3,5H2;
    DJBRXNRKYAWTBL-UHFFFAOYSA-N    		 C1CCC(=CC1)[N+](=O)[O-]; [O-][N+](=O)C1=
    CCCCC1    		 1-nitrocyclohexene
    31261
    NYI
    CHEMBL5171496
    ZINC000036334279    		 0 C11 H10 N2 O2 InChI=1S/C11H10N2O2/c1-2-
    11(15)13-7-10(14)12-8-5-3
    -4-6-9(8)13/h2-6H,1,7H2,(
    H,12,14);
    JQTQCSOPRIYFTH-UHFFFAOYSA-N    		 C=CC(=O)N1CC(=O)Nc2c1cccc2; C=CC(=O)N1CC
    (=O)Nc2ccccc12    		 4-prop-2-enoyl-1,3-dihydroquinoxalin-2-one
    31262
    NYJ
    ZINC000146075228    		 2 C17 H15 N O InChI=1S/C17H15NO/c1-11-7
    -6-10-14-15(11)12(2)16(18
    -17(14)19)13-8-4-3-5-9-13
    /h3-10H,1-2H3,(H,18,19);
    GRSACGLQNOTJPL-UHFFFAOYSA-N    		 O=C2c3cccc(c3C(=C(c1ccccc1)N2)C)C; Cc1cc
    cc2C(=O)NC(=C(C)c12)c3ccccc3; Cc1cccc2c1
    C(=C(NC2=O)c3ccccc3)C    		 4,5-dimethyl-3-phenylisoquinolin-1(2H)-one
    31263
    NYK
    ZINC000000391502    		 1 C10 H8 N2 O InChI=1S/C10H8N2O/c11-6-5
    -8-7-3-1-2-4-9(7)12-10(8)
    13/h1-4,8H,5H2,(H,12,13)/
    t8-/m0/s1;
    HGYKSFCCBATMSI-QMMMGPOBSA-N    		 c1ccc2c(c1)[C@@H](C(=O)N2)CC#N; C(C#N)C1
    C(Nc2ccccc12)=O; c1ccc2c(c1)C(C(=O)N2)CC
    #N; O=C1Nc2ccccc2[C@@H]1CC#N; O=C1Nc2ccc
    cc2[CH]1CC#N    		 [(3S)-2-oxo-2,3-dihydro-1H-indol-3-yl]acetonitrile
    31264
    NYL
    CHEMBL1234871
    DB02870
    ZINC000012363587    		 1 C9 H11 N InChI=1S/C9H11N/c1-2-8-10
    -9-6-4-3-5-7-9/h2-7,10H,1
    ,8H2;
    LQFLWKPCQITJIH-UHFFFAOYSA-N    		 C(=C)\CNc1ccccc1; C=CCNc1ccccc1 N-ALLYL-ANILINE
    31265
    NYM
    CHEMBL1160597
    DB03233
    ZINC000006069512    		 1 C10 H16 N3 O7 P InChI=1S/C10H16N3O7P/c1-5
    -3-13(10(15)12-9(5)14)8-2
    -6(11)7(20-8)4-19-21(16,1
    7)18/h3,6-8H,2,4,11H2,1H3
    ,(H,12,14,15)(H2,16,17,18
    )/t6-,7+,8+/m0/s1;
    BQZMHQZNZNBJNF-XLPZGREQSA-N    		 CC1=CN([C@H]2C[C@H](N)[C@@H](CO[P](O)(O)
    =O)O2)C(=O)NC1=O; CC1=CN(C(=O)NC1=O)C2CC
    (C(O2)COP(=O)(O)O)N; O=C1NC(=O)N(C=C1C)C
    2OC(C(N)C2)COP(=O)(O)O; CC1=CN(C(=O)NC1=
    O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)N;
    CC1=CN([CH]2C[CH](N)[CH](CO[P](O)(O)=O)O
    2)C(=O)NC1=O    		 3'-DEOXY-3'-AMINOTHYMIDINE MONOPHOSPHATE;
    PHOSPHORIC ACID MONO-[3-AMINO-5-(5-METHYL-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-TETRAHYDRO-FURAN-2-YLMETHYL] ESTER
    31266
    NYN    		 3 C8 H16 N2 Ru S3 InChI=1S/C6H12S3.C2H4N2.R
    u/c1-2-8-5-6-9-4-3-7-1;3-
    1-2-4;/h1-6H2;1-2H2;/q;-2
    ;-3;
    ZNOIBYRQMPADCX-UHFFFAOYSA-N    		 C1C[N-][Ru]23([N-]1)[S-]4CC[S-]2CC[S-]3C
    C4    		 chlorido(1,2-diaminoethane-k2N,N')(1,4,7-trithiacyclononane-k3S,S',S'')ruthenium(II) trifluoromethanesulfonate
    31267
    NYO    		 2 C26 H30 N6 O5 InChI=1S/C26H30N6O5/c1-4-
    30(5-2)17-6-7-18-16(3)19(
    23(34)37-21(18)12-17)8-10
    -32-24(35)26(29-25(32)36)
    9-11-31(14-26)22(33)20-13
    -27-15-28-20/h6-7,12-13,1
    5H,4-5,8-11,14H2,1-3H3,(H
    ,27,28)(H,29,36)/t26-/m1/
    s1;
    PPPMGHIAXOKKFC-AREMUKBSSA-N    		 CCN(CC)c1ccc2c(c1)OC(=O)C(=C2C)CCN3C(=O)
    [C@]4(CCN(C4)C(=O)c5c[nH]cn5)NC3=O; CCN(
    CC)c1ccc2C(=C(CCN3C(=O)N[C@@]4(CCN(C4)C(
    =O)c5c[nH]cn5)C3=O)C(=O)Oc2c1)C; CCN(CC)
    c1ccc2C(=C(CCN3C(=O)N[C]4(CCN(C4)C(=O)c5
    c[nH]cn5)C3=O)C(=O)Oc2c1)C; CCN(CC)c1ccc
    2c(c1)OC(=O)C(=C2C)CCN3C(=O)C4(CCN(C4)C(
    =O)c5c[nH]cn5)NC3=O    		 (5~{R})-3-[2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethyl]-7-(1~{H}-imidazol-4-ylcarbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
    31268
    NYP
    ZINC000037866337    		 2 C11 H18 N InChI=1S/C11H18N/c1-3-9-1
    2(2)10-11-7-5-4-6-8-11/h3
    -5,9,11H,1,6-8,10H2,2H3/q
    +1/b12-9+/t11-/m1/s1;
    JBWDRSYKLIXPFB-LWMMSDEHSA-N    		 C[N+](=CC=C)CC1CCC=CC1; C[N+](C[CH]1CCC=
    CC1)=CC=C; C\[N+](C[C@H]1CCC=CC1)=C/C=C;
    C(=[N+](/CC1CC=CCC1)C)\C=C; C/[N+](=C\C
    =C)/CC1CCC=CC1    		 N-[(E)-METHYL](PHENYL)-N-[(E)-2-PROPENYLIDENE]METHANAMINIUM
    31269
    NYQ
    ZINC000002565584    		 4 C8 H6 Br N O InChI=1S/C8H6BrNO/c9-6-1-
    2-7-5(3-6)4-8(11)10-7/h1-
    3H,4H2,(H,10,11);
    VIMNAEVMZXIKFL-UHFFFAOYSA-N    		 Brc1ccc2NC(=O)Cc2c1; c1cc2c(cc1Br)CC(=O)
    N2    		 5-bromanyl-1,3-dihydroindol-2-one
    31270
    NYR    		 1 C12 H12 Cl N3 O InChI=1S/C12H12ClN3O/c1-8
    -9(7-14-16-8)5-12(17)15-1
    1-4-2-3-10(13)6-11/h2-4,6
    -7H,5H2,1H3,(H,14,16)(H,1
    5,17);
    BYGPKLOEYHRCEP-UHFFFAOYSA-N    		 Cc1c(c[nH]n1)CC(=O)Nc2cccc(c2)Cl; O=C(Cc
    1c[NH]nc1C)Nc1cccc(Cl)c1; Cc1n[nH]cc1CC(
    =O)Nc2cccc(Cl)c2    		 N-(3-chlorophenyl)-2-(3-methyl-1H-pyrazol-4-yl)acetamide
    31271
    NYS    		 0 C11 H16 N2 O5 S InChI=1S/C11H16N2O5S/c12-
    3-8(15)5-1-7(14)10(16)9(2
    -5)19-4-6(13)11(17)18/h1-
    2,6,8,14-16H,3-4,12-13H2,
    (H,17,18)/t6-,8-/m0/s1;
    ZELSWMBFRRNKHX-XPUUQOCRSA-N    		 NC[C@H](O)c1cc(O)c(O)c(SC[C@H](N)C(O)=O)
    c1; c1c(cc(c(c1O)O)SCC(C(=O)O)N)C(CN)O;
    NC[CH](O)c1cc(O)c(O)c(SC[CH](N)C(O)=O)c1
    ; O=C(O)C(N)CSc1cc(cc(O)c1O)C(O)CN; c1c(
    cc(c(c1O)O)SC[C@@H](C(=O)O)N)[C@H](CN)O    		 S-{5-[(1R)-2-amino-1-hydroxyethyl]-2,3-dihydroxyphenyl}-L-cysteine
    31272
    NYT    		 0 C24 H42 O21 InChI=1S/C24H42O21/c25-1-
    8-12(30)16(34)17(35)21(41
    -8)45-24(20(38)15(33)11(4
    -28)44-24)7-40-23(19(37)1
    4(32)10(3-27)43-23)6-39-2
    2(5-29)18(36)13(31)9(2-26
    )42-22/h8-21,25-38H,1-7H2
    /t8-,9-,10-,11-,12-,13-,1
    4-,15-,16+,17-,18+,19+,20
    +,21-,22-,23-,24+/m1/s1;
    FLDFNEBHEXLZRX-DLQNOBSRSA-N    		 C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)COC3(
    C(C(C(O3)CO)O)O)COC4(C(C(C(O4)CO)O)O)CO)
    O)O)O)O; OC[C@H]1O[C@H](O[C@]2(CO[C@]3(C
    O[C@]4(CO)O[C@H](CO)[C@@H](O)[C@@H]4O)O[
    C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@
    H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O;
    C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[
    C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO[C@]
    3([C@H]([C@@H]([C@H](O3)CO)O)O)CO[C@]4([
    C@H]([C@@H]([C@H](O4)CO)O)O)CO)O)O)O)O;
    OC[CH]1O[CH](O[C]2(CO[C]3(CO[C]4(CO)O[CH
    ](CO)[CH](O)[CH]4O)O[CH](CO)[CH](O)[CH]3
    O)O[CH](CO)[CH](O)[CH]2O)[CH](O)[CH](O)[
    CH]1O    		 beta-D-fructofuranosyl-(2->1)-beta-D-fructofuranosyl-(2->1)-beta-D-fructofuranosyl alpha-D-glucopyranoside;
    Nystose
    31273
    NYU
    CHEMBL1628190
    ZINC000031391321    		 4 C28 H37 N O3 InChI=1S/C28H37NO3/c1-28-
    17-24(18-4-8-21(9-5-18)32
    -15-14-29(2)3)27-22-11-7-
    20(30)16-19(22)6-10-23(27
    )25(28)12-13-26(28)31/h4-
    5,7-9,11,16,23-27,30-31H,
    6,10,12-15,17H2,1-3H3/t23
    -,24+,25-,26-,27+,28-/m0/
    s1;
    VBPPJMXMMHJPDP-JZFZMOLRSA-N    		 CN(C)CCOc1ccc(cc1)[CH]2C[C]3(C)[CH](O)CC
    [CH]3[CH]4CCc5cc(O)ccc5[CH]24; CN(C)CCOc
    1ccc(cc1)C1CC2(C)C(CCC2O)C2CCc3cc(O)ccc3
    C12; CN(C)CCOc1ccc(cc1)[C@H]2C[C@]3(C)[C
    @@H](O)CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@@H
    ]24; CC12CC(C3c4ccc(cc4CCC3C1CCC2O)O)c5c
    cc(cc5)OCCN(C)C; C[C@]12C[C@@H]([C@@H]3c
    4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O)c5cc
    c(cc5)OCCN(C)C    		 11alpha-{4-[2-(dimethylamino)ethoxy]phenyl}estra-1(10),2,4-triene-3,17beta-diol
    31274
    NYV
    ZINC000083255308    		 4 C6 H11 N3 O2 S InChI=1S/C6H11N3O2S/c1-5(
    2)9-3-6(8-4-9)12(7,10)11/
    h3-5H,1-2H3,(H2,7,10,11);
    DEJLCHRMKBBNPV-UHFFFAOYSA-N    		 CC(C)n1cnc(c1)[S](N)(=O)=O; CC(C)n1cc(nc
    1)S(=O)(=O)N; n1(cnc(S(N)(=O)=O)c1)C(C)C    		 1-(propan-2-yl)-1H-imidazole-4-sulfonamide
    31275
    NYW
    CHEMBL4462911    		 1 C11 H18 N6 O9 P2 InChI=1S/C11H18N6O9P2/c12
    -8-5-9(16-11(13)15-8)17(2
    -14-5)10-7(19)6(18)4(26-1
    0)1-25-28(23,24)3-27(20,2
    1)22/h2,4,6-7,10,18-19H,1
    ,3H2,(H,23,24)(H2,20,21,2
    2)(H4,12,13,15,16)/t4-,6-
    ,7-,10-/m1/s1;
    YUBQMXICWXUXRX-KQYNXXCUSA-N    		 c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@@H]([C@H]
    (O3)COP(=O)(CP(=O)(O)O)O)O)O)N)N; Nc1nc(
    N)c2ncn([C@@H]3O[C@H](CO[P](O)(=O)C[P](O
    )(O)=O)[C@@H](O)[C@H]3O)c2n1; c1nc2c(nc(
    nc2n1C3C(C(C(O3)COP(=O)(CP(=O)(O)O)O)O)O
    )N)N; Nc1nc(N)c2ncn([CH]3O[CH](CO[P](O)(
    =O)C[P](O)(O)=O)[CH](O)[CH]3O)c2n1    		 [[(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(azanyl)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
    31276
    NYX
    CHEMBL5187877    		 1 C10 H10 Cl N3 O InChI=1S/C10H10ClN3O/c11-
    4-10(15)12-5-7-1-2-9-8(3-
    7)6-13-14-9/h1-3,6H,4-5H2
    ,(H,12,15)(H,13,14);
    ISIFBXASHNTXOY-UHFFFAOYSA-N    		 ClCC(=O)NCc1ccc2[nH]ncc2c1; c1cc2c(cc1CN
    C(=O)CCl)cn[nH]2    		 2-chloranyl-~{N}-(1~{H}-indazol-5-ylmethyl)ethanamide
    31277
    NYZ
    CHEMBL4445938    		 1 C11 H17 N5 O10 P2 InChI=1S/C11H17N5O10P2/c1
    2-8-5-9(15-11(19)14-8)16(
    2-13-5)10-7(18)6(17)4(26-
    10)1-25-28(23,24)3-27(20,
    21)22/h2,4,6-7,10,17-18H,
    1,3H2,(H,23,24)(H2,20,21,
    22)(H3,12,14,15,19)/t4-,6
    -,7-,10-/m1/s1;
    ZFKXMQLZXNYUBT-KQYNXXCUSA-N    		 c1nc2c(n1C3C(C(C(O3)COP(=O)(CP(=O)(O)O)O
    )O)O)NC(=O)N=C2N; c1nc2c(n1[C@H]3[C@@H](
    [C@@H]([C@H](O3)COP(=O)(CP(=O)(O)O)O)O)O
    )NC(=O)N=C2N; NC1=NC(=O)Nc2n(cnc12)[C@@H
    ]3O[C@H](CO[P](O)(=O)C[P](O)(O)=O)[C@@H]
    (O)[C@H]3O; NC1=NC(=O)Nc2n(cnc12)[CH]3O[
    CH](CO[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]
    3O    		 [[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
    31278
    NZ0
    CHEMBL5279683
    ZINC000584629571    		 2 C13 H12 N6 O3 S InChI=1S/C13H12N6O3S/c14-
    23(21,22)13-11(12-16-18-1
    9-17-12)10(5-6-15-13)9-3-
    1-8(7-20)2-4-9/h1-6,20H,7
    H2,(H2,14,21,22)(H,16,17,
    18,19);
    ZLLPEJMJTQBWDI-UHFFFAOYSA-N    		 N[S](=O)(=O)c1nccc(c2ccc(CO)cc2)c1c3n[nH
    ]nn3; c1cc(ccc1CO)c2ccnc(c2c3n[nH]nn3)S(
    =O)(=O)N; OCc1ccc(cc1)c1ccnc(c1c1n[NH]nn
    1)S(N)(=O)=O    		 (3P)-4-[4-(hydroxymethyl)phenyl]-3-(2H-tetrazol-5-yl)pyridine-2-sulfonamide
    31279
    NZ1
    CHEMBL4787720
    ZINC000000323233    		 14 C8 H8 N2 O S InChI=1S/C8H8N2OS/c1-11-5
    -2-3-7-6(4-5)10-8(9)12-7/
    h2-4H,1H3,(H2,9,10);
    OMIHQJBWAPWLBO-UHFFFAOYSA-N    		 Nc2sc1ccc(cc1n2)OC; COc1ccc2c(c1)nc(s2)N
    ; COc1ccc2sc(N)nc2c1    		 5-methoxy-1,3-benzothiazol-2-amine
    31280
    NZ2
    ZINC000005676613    		 5 C10 H13 N O4 S InChI=1S/C10H13NO4S/c1-8(
    10(12)13)11(16(2,14)15)9-
    6-4-3-5-7-9/h3-8H,1-2H3,(
    H,12,13)/t8-/m0/s1;
    RIWCJTAAIOCFTR-QMMMGPOBSA-N    		 C[CH](N(c1ccccc1)[S](C)(=O)=O)C(O)=O; O=
    S(=O)(N(c1ccccc1)C(C(=O)O)C)C; C[C@@H](C
    (=O)O)N(c1ccccc1)S(=O)(=O)C; C[C@H](N(c1
    ccccc1)[S](C)(=O)=O)C(O)=O; CC(C(=O)O)N(
    c1ccccc1)S(=O)(=O)C    		 N-(methylsulfonyl)-N-phenyl-L-alanine
    31281
    NZ3
    ZINC000005677197    		 2 C10 H13 N O4 S InChI=1S/C10H13NO4S/c1-8(
    10(12)13)11(16(2,14)15)9-
    6-4-3-5-7-9/h3-8H,1-2H3,(
    H,12,13)/t8-/m1/s1;
    RIWCJTAAIOCFTR-MRVPVSSYSA-N    		 C[CH](N(c1ccccc1)[S](C)(=O)=O)C(O)=O; C[
    C@H](C(=O)O)N(c1ccccc1)S(=O)(=O)C; O=S(=
    O)(N(c1ccccc1)C(C(=O)O)C)C; CC(C(=O)O)N(
    c1ccccc1)S(=O)(=O)C; C[C@@H](N(c1ccccc1)
    [S](C)(=O)=O)C(O)=O    		 N-(methylsulfonyl)-N-phenyl-D-alanine
    31282
    NZ4
    CHEMBL1584650
    ZINC000000032414    		 4 C13 H16 N2 O3 InChI=1S/C13H16N2O3/c1-10
    (16)11-3-2-4-12(9-11)14-1
    3(17)15-5-7-18-8-6-15/h2-
    4,9H,5-8H2,1H3,(H,14,17);
    GFGGXIIHWJXKMZ-UHFFFAOYSA-N    		 CC(=O)c1cccc(c1)NC(=O)N2CCOCC2; N(c1cccc
    (c1)C(C)=O)C(N2CCOCC2)=O; CC(=O)c1cccc(N
    C(=O)N2CCOCC2)c1    		 N-(3-acetylphenyl)morpholine-4-carboxamide
    31283
    NZ5
    ZINC000002034660    		 3 C4 H10 O2 InChI=1S/C4H10O2/c1-2-4(6
    )3-5/h4-6H,2-3H2,1H3/t4-/
    m1/s1;
    BMRWNKZVCUKKSR-SCSAIBSYSA-N    		 CC[C@H](CO)O; CC[CH](O)CO; CC[C@@H](O)CO
    ; CCC(CO)O    		 (2~{R})-butane-1,2-diol
    31284
    NZ6    		 1 C27 H28 Cl N5 O InChI=1S/C27H28ClN5O/c1-4
    -22(34)32-14-27(15-32)11-
    19(12-27)33-17(3)23(26(31
    -33)18-8-6-5-7-9-18)24-20
    -13-29-30-21(20)10-16(2)2
    5(24)28/h5-10,13,19H,4,11
    -12,14-15H2,1-3H3,(H,29,3
    0);
    YRRYLCZNICDPLK-UHFFFAOYSA-N    		 CCC(=O)N1CC2(C1)CC(C2)n3c(c(c(n3)c4ccccc
    4)c5c6cn[nH]c6cc(c5Cl)C)C; CCC(=O)N1CC2(
    CC(C2)n3nc(c4ccccc4)c(c3C)c5c(Cl)c(C)cc6
    [nH]ncc56)C1    		 1-[6-[4-(5-chloranyl-6-methyl-1~{H}-indazol-4-yl)-5-methyl-3-phenyl-pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one;
    [6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-phenyl-pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (precursor)
    31285
    NZ7
    ZINC000195188814    		 1 C10 H18 N2 O3 InChI=1S/C10H18N2O3/c1-11
    (2)9(13)12-4-6-15-8-10(12
    )3-5-14-7-10/h3-8H2,1-2H3
    /t10-/m1/s1;
    RZCFMNWZMOAPRJ-SNVBAGLBSA-N    		 N(C)(C)C(N2CCOCC21COCC1)=O; CN(C)C(=O)N1
    CCOC[C]12CCOC2; CN(C)C(=O)N1CCOCC12CCOC2
    ; CN(C)C(=O)N1CCOC[C@]12CCOC2    		 (5R)-N,N-dimethyl-2,9-dioxa-6-azaspiro[4.5]decane-6-carboxamide
    31286
    NZ8
    CHEMBL4792974    		 1 C25 H15 Cl F3 N5 O3 InChI=1S/C25H15ClF3N5O3/c
    26-19-5-3-14(12-18(19)25(
    27,28)29)32-24(36)33-15-4
    -6-20-21(13-15)37-22-17(2
    -1-9-31-22)23(35)34(20)16
    -7-10-30-11-8-16/h1-13H,(
    H2,32,33,36);
    NQHGDUGVQSAKOR-UHFFFAOYSA-N    		 FC(F)(F)c1cc(NC(=O)Nc2ccc3N(C(=O)c4cccnc
    4Oc3c2)c5ccncc5)ccc1Cl; c1cc2c(nc1)Oc3cc
    (ccc3N(C2=O)c4ccncc4)NC(=O)Nc5ccc(c(c5)C
    (F)(F)F)Cl    		 1-[4-chloranyl-3-(trifluoromethyl)phenyl]-3-(5-oxidanylidene-6-pyridin-4-yl-pyrido[2,3-b][1,5]benzoxazepin-9-yl)urea
    31287
    NZ9
    ZINC000009494329    		 8 C8 H9 N O4 S2 InChI=1S/C8H9NO4S2/c10-8(
    11)7-6(3-4-14-7)15(12,13)
    9-5-1-2-5/h3-5,9H,1-2H2,(
    H,10,11);
    LMYZTCQLGNOUQX-UHFFFAOYSA-N    		 O=S(=O)(c1c(scc1)C(=O)O)NC2CC2; c1csc(c1
    S(=O)(=O)NC2CC2)C(=O)O; OC(=O)c1sccc1[S]
    (=O)(=O)NC2CC2    		 3-(cyclopropylsulfamoyl)thiophene-2-carboxylic acid
    31288
    NZA
    CHEMBL370152
    ZINC000001492396    		 8 C22 H15 Cl2 N O2 S InChI=1S/C22H15Cl2NO2S/c2
    3-15-8-6-14(7-9-15)13-25-
    19-11-10-16(24)12-18(19)2
    1(20(25)22(26)27)28-17-4-
    2-1-3-5-17/h1-12H,13H2,(H
    ,26,27);
    VUPOTURDKDMIGQ-UHFFFAOYSA-N    		 OC(=O)c1n(Cc2ccc(Cl)cc2)c3ccc(Cl)cc3c1Sc
    4ccccc4; Clc1ccc(cc1)Cn4c2ccc(Cl)cc2c(Sc
    3ccccc3)c4C(=O)O; c1ccc(cc1)Sc2c3cc(ccc3
    n(c2C(=O)O)Cc4ccc(cc4)Cl)Cl    		 5-CHLORO-1-(4-CHLOROBENZYL)-3-(PHENYLTHIO)-1H-INDOLE-2-CARBOXYLIC ACID;
    NTZDPA
    31289
    NZB    		 1 C23 H23 F N4 O InChI=1S/C23H23FN4O/c1-28
    (2)15-22-20-12-17(5-8-21(
    20)26-27-22)19-7-6-18(24)
    13-23(19)29-11-9-16-4-3-1
    0-25-14-16/h3-8,10,12-14H
    ,9,11,15H2,1-2H3,(H,26,27
    );
    RNWBRNZKOWMEPZ-UHFFFAOYSA-N    		 CN(C)Cc1[nH]nc2ccc(cc12)c3ccc(F)cc3OCCc4
    cccnc4; CN(C)Cc1c2cc(ccc2n[nH]1)c3ccc(cc
    3OCCc4cccnc4)F    		 [(5-{4-fluoro-2-[2-(pyridin-3-yl)ethoxy]phenyl}-1H-indazol-3-yl)methyl]dimethylamine;
    1-[5-[4-fluoranyl-2-(2-pyridin-3-ylethoxy)phenyl]-2~{H}-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine
    31290
    NZC
    ZINC000002389623    		 0 C5 H11 N O3 InChI=1S/C5H11NO3/c1-3(7)
    4(6-2)5(8)9/h3-4,6-7H,1-2
    H3,(H,8,9)/t3-,4+/m1/s1;
    CCAIIPMIAFGKSI-DMTCNVIQSA-N    		 CC(C(C(=O)O)NC)O; CN[C@@H]([C@@H](C)O)C(
    O)=O; CN[CH]([CH](C)O)C(O)=O; C[C@H]([C@
    @H](C(=O)O)NC)O; O=C(O)C(NC)C(O)C    		 N-methylidene-L-threonine
    31291
    NZD
    CHEMBL1622367
    ZINC000000236021    		 4 C12 H17 N3 O InChI=1S/C12H17N3O/c1-14-
    7-9-15(10-8-14)12(16)13-1
    1-5-3-2-4-6-11/h2-6H,7-10
    H2,1H3,(H,13,16);
    SXNAOFHNRSEHNL-UHFFFAOYSA-N    		 CN1CCN(CC1)C(=O)Nc2ccccc2; N1(CCN(CC1)C(
    Nc2ccccc2)=O)C    		 4-methyl-N-phenylpiperazine-1-carboxamide
    31292
    NZE    		 3 C21 H22 F N5 O InChI=1S/C21H22FN5O/c1-26
    (2)13-20-18-11-15(3-6-19(
    18)24-25-20)17-5-4-16(22)
    12-21(17)28-10-9-27-8-7-2
    3-14-27/h3-8,11-12,14H,9-
    10,13H2,1-2H3,(H,24,25);
    YRWJVRAKMIULHA-UHFFFAOYSA-N    		 CN(C)Cc1c2cc(ccc2[nH]n1)c3ccc(cc3OCCn4cc
    nc4)F; CN(C)Cc1n[nH]c2ccc(cc12)c3ccc(F)c
    c3OCCn4ccnc4    		 [(5-{4-fluoro-2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}-1H-indazol-3-yl)methyl]dimethylamine;
    1-[5-[4-fluoranyl-2-(2-imidazol-1-ylethoxy)phenyl]-1~{H}-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine
    31293
    NZF
    CHEMBL2023556
    ZINC000072318204    		 1 C27 H30 F3 N5 O5 InChI=1S/C27H30F3N5O5/c1-
    37-21-13-19(14-22(38-2)24
    (21)39-3)33-26-31-10-9-23
    (34-26)35-11-5-7-18(16-35
    )25(36)32-15-17-6-4-8-20(
    12-17)40-27(28,29)30/h4,6
    ,8-10,12-14,18H,5,7,11,15
    -16H2,1-3H3,(H,32,36)(H,3
    1,33,34)/t18-/m0/s1;
    LDRVTAIULYJYRP-SFHVURJKSA-N    		 COc1cc(Nc2nccc(n2)N3CCC[CH](C3)C(=O)NCc4
    cccc(OC(F)(F)F)c4)cc(OC)c1OC; COc1cc(Nc2
    nccc(n2)N3CCC[C@@H](C3)C(=O)NCc4cccc(OC(
    F)(F)F)c4)cc(OC)c1OC; COc1cc(cc(c1OC)OC)
    Nc2nccc(n2)N3CCCC(C3)C(=O)NCc4cccc(c4)OC
    (F)(F)F; COc1cc(cc(c1OC)OC)Nc2nccc(n2)N3
    CCC[C@@H](C3)C(=O)NCc4cccc(c4)OC(F)(F)F;
    FC(F)(F)Oc1cccc(c1)CNC(=O)C4CCCN(c2nc(n
    cc2)Nc3cc(OC)c(OC)c(OC)c3)C4    		 (3S)-N-[3-(trifluoromethoxy)benzyl]-1-{2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}piperidine-3-carboxamide
    31294
    NZG
    ZINC000037500399    		 2 C9 H8 F N O3 InChI=1S/C9H8FNO3/c1-5(12
    )11-8-4-6(9(13)14)2-3-7(8
    )10/h2-4H,1H3,(H,11,12)(H
    ,13,14);
    VOLGFCKUDWAJQS-UHFFFAOYSA-N    		 CC(=O)Nc1cc(ccc1F)C(=O)O; N(C(C)=O)c1cc(
    C(O)=O)ccc1F; CC(=O)Nc1cc(ccc1F)C(O)=O    		 3-(acetylamino)-4-fluorobenzoic acid
    31295
    NZH
    DB02528
    ZINC000058638991    		 0 C7 H9 N7 O InChI=1S/C7H9N7O/c8-5(3-1
    5)1-6-2-14(4-9-6)7-10-12-
    13-11-7/h2-5H,1,8H2,(H,10
    ,11,12,13)/t5-/m0/s1;
    OOFNCFXOGMDAEN-YFKPBYRVSA-N    		 N[CH](Cc1cn(cn1)c2[nH]nnn2)C=O; O=CC(N)C
    c2ncn(c1nnnn1)c2; N[C@@H](Cc1cn(cn1)c2[n
    H]nnn2)C=O; c1c(ncn1c2[nH]nnn2)C[C@@H](C
    =O)N; c1c(ncn1c2[nH]nnn2)CC(C=O)N    		 (2S)-2-AMINO-3-[1-(1H-TETRAAZOL-5-YL)-1H-IMIDAZOL-4-YL]PROPANAL;
    TETRAZOLYL HISTIDINE
    31296
    NZI    		 1 C12 H17 N2 O13 P3 InChI=1S/C12H17N2O13P3/c1
    5-9-5-11(14-8-4-2-1-3-7(8
    )13-12(14)16)25-10(9)6-24
    -29(20,21)27-30(22,23)26-
    28(17,18)19/h1-4,9-11,15H
    ,5-6H2,(H,13,16)(H,20,21)
    (H,22,23)(H2,17,18,19)/t9
    -,10+,11+/m0/s1;
    OMCWLYQAPHJDBD-HBNTYKKESA-N    		 c1ccc2c(c1)NC(=O)N2[C@H]3C[C@@H]([C@H](O
    3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O; O[C@H
    ]1C[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(=O
    )O[P](O)(O)=O)N2C(=O)Nc3ccccc23; c1ccc2c
    (c1)NC(=O)N2C3CC(C(O3)COP(=O)(O)OP(=O)(O
    )OP(=O)(O)O)O; O[CH]1C[CH](O[CH]1CO[P](O
    )(=O)O[P](O)(=O)O[P](O)(O)=O)N2C(=O)Nc3c
    cccc23    		 [(2~{R},3~{S},5~{R})-3-oxidanyl-5-(2-oxidanylidene-3~{H}-benzimidazol-1-yl)oxolan-2-yl]methyl [oxidanyl(phosphonooxy)phosphoryl] hydrogen phosphate
    31297
    NZJ
    ZINC000000255976    		 7 C14 H18 N2 O2 InChI=1S/C14H18N2O2/c1-10
    -3-2-4-12(9-10)14(18)16-7
    -5-11(6-8-16)13(15)17/h2-
    4,9,11H,5-8H2,1H3,(H2,15,
    17);
    VSYPROQBASLXDK-UHFFFAOYSA-N    		 N1(CCC(CC1)C(N)=O)C(c2cccc(c2)C)=O; Cc1c
    ccc(c1)C(=O)N2CCC(CC2)C(N)=O; Cc1cccc(c1
    )C(=O)N2CCC(CC2)C(=O)N    		 1-(3-methylbenzene-1-carbonyl)piperidine-4-carboxamide
    31298
    NZK    		 1 C17 H20 N4 O2 InChI=1S/C17H20N4O2/c1-13
    (22)21-8-6-20(7-9-21)12-1
    7(23)19-16-11-18-10-14-4-
    2-3-5-15(14)16/h2-5,10-11
    H,6-9,12H2,1H3,(H,19,23);
    SIFMSWJDYLFFPS-UHFFFAOYSA-N    		 O=C(CN1CCN(CC1)C(C)=O)Nc1cncc2ccccc21; C
    C(=O)N1CCN(CC1)CC(=O)Nc2cncc3c2cccc3; CC
    (=O)N1CCN(CC1)CC(=O)Nc2cncc3ccccc23    		 2-(4-acetylpiperazin-1-yl)-N-(isoquinolin-4-yl)acetamide
    31299
    NZL
    ZINC000095920905    		 8 C24 H28 N2 O5 InChI=1S/C24H28N2O5/c25-1
    1-5-1-2-8-21(27)26-19-13-
    15-6-3-4-7-17(15)18(19)12
    -16-9-10-20-23(31-14-30-2
    0)22(16)24(28)29/h3-4,6-7
    ,9-10,18-19H,1-2,5,8,11-1
    4,25H2,(H,26,27)(H,28,29)
    /t18-,19-/m0/s1;
    SSXWUTMSZZTPIE-OALUTQOASA-N    		 c1ccc2c(c1)CC(C2Cc3ccc4c(c3C(=O)O)OCO4)N
    C(=O)CCCCCN; c1ccc2c(c1)C[C@@H]([C@H]2Cc
    3ccc4c(c3C(=O)O)OCO4)NC(=O)CCCCCN; NCCCC
    CC(=O)N[C@H]1Cc2ccccc2[C@@H]1Cc3ccc4OCOc
    4c3C(O)=O; O=C(NC2Cc1ccccc1C2Cc3ccc4OCOc
    4c3C(=O)O)CCCCCN; NCCCCCC(=O)N[CH]1Cc2cc
    ccc2[CH]1Cc3ccc4OCOc4c3C(O)=O    		 5-[[(1S,2S)-2-(6-azanylhexanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid
    31300
    NZM    		 2 C16 H17 N5 O7 S2 InChI=1S/C16H17N5O7S2/c1-
    2-7-5-29-14(20-11(7)15(26
    )27)8(3-22)18-13(25)12(21
    -28-4-10(23)24)9-6-30-16(
    17)19-9/h2-3,6,8,14,20H,1
    ,4-5H2,(H2,17,19)(H,18,25
    )(H,23,24)(H,26,27)/b21-1
    2-/t8-,14-/m1/s1;
    LIFBJXSMIMSLKH-VSOMHRBSSA-N    		 C=CC1=C(NC(SC1)C(C=O)NC(=O)C(=NOCC(=O)O)
    c2csc(n2)N)C(=O)O; C=CC1=C(N[C@H](SC1)[C
    @@H](C=O)NC(=O)/C(=N\OCC(=O)O)/c2csc(n2)
    N)C(=O)O; Nc1scc(n1)C(=NOCC(O)=O)C(=O)N[
    CH](C=O)[CH]2NC(=C(CS2)C=C)C(O)=O; Nc1sc
    c(n1)/C(=N/OCC(O)=O)C(=O)N[C@H](C=O)[C@@
    H]2NC(=C(CS2)C=C)C(O)=O; OC(=O)CO\N=C(/C
    (=O)NC(C=O)C1SCC(=C(N1)C(O)=O)[C@H]=C)c2
    csc(N)n2    		 cefixime, bound form
    31301
    NZN
    ZINC000584905639    		 1 C16 H26 N4 O3 InChI=1S/C16H26N4O3/c1-2-
    17-14(21)9-10-15(22)18-13
    -11-16(23)19-20(13)12-7-5
    -3-4-6-8-12/h11-12H,2-10H
    2,1H3,(H,17,21)(H,18,22)(
    H,19,23);
    LPNCMHPJRSJOIM-UHFFFAOYSA-N    		 CCNC(=O)CCC(=O)NC1=CC(=O)NN1C2CCCCCC2; O
    =C(NCC)CCC(NC=1N(NC(C=1)=O)C2CCCCCC2)=O    		 N-Ethyl 4-((1-cycloheptyl-1,2-dihydropyrazol-3-one-5-yl)-amino)-4-oxo-butanamide
    31302
    NZO
    CHEMBL9514
    DB08313
    ZINC000000056509    		 3 C14 H11 N3 O3 S InChI=1S/C14H11N3O3S/c1-2
    0-14(19)17-13-15-9-5-4-8(
    7-10(9)16-13)12(18)11-3-2
    -6-21-11/h2-7H,1H3,(H2,15
    ,16,17,19);
    KYRVNWMVYQXFEU-UHFFFAOYSA-N    		 O=C(c2cc1c(nc(NC(=O)OC)n1)cc2)c3sccc3; C
    OC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3cccs3; C
    OC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3sccc3    		 nocodazole;
    methyl [6-(thiophen-2-ylcarbonyl)-1H-benzimidazol-2-yl]carbamate
    31303
    NZQ
    DB02319
    ZINC000098209251    		 4 C21 H32 N7 O19 P3 InChI=1S/C21H32N7O19P3/c2
    2-16-11-18(25-5-24-16)28(
    6-26-11)21-15(46-48(35,36
    )37)13(31)10(45-21)4-43-5
    0(40,41)47-49(38,39)42-3-
    9-12(30)14(32)20(44-9)27-
    2-7(17(23)33)1-8(29)19(27
    )34/h2,5-6,8-10,12-15,19-
    21,29-32,34H,1,3-4H2,(H2,
    23,33)(H,38,39)(H,40,41)(
    H2,22,24,25)(H2,35,36,37)
    /t8-,9+,10+,12+,13+,14+,1
    5+,19-,20+,21+/m0/s1;
    LRAVAOPKUBJONV-IVCJQJMGSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    P(=O)(O)OCC4C(C(C(O4)N5C=C(CC(C5O)O)C(=O
    )N)O)O)O)OP(=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)OC[C@@H]4[C@H]([C@H]([C@
    @H](O4)N5C=C(C[C@@H]([C@@H]5O)O)C(=O)N)O
    )O)O)OP(=O)(O)O)N; NC(=O)C1=CN([CH](O)[C
    H](O)C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=
    O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)
    n4cnc5c(N)ncnc45)[CH](O)[CH]2O; NC(=O)C1
    =CN([C@@H](O)[C@@H](O)C1)[C@@H]2O[C@H](C
    O[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H](
    [C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)nc
    nc45)[C@@H](O)[C@H]2O    		 5,6-DIHYDROXY-NADP
    31304
    NZR
    CHEMBL5284444
    ZINC000584611629    		 3 C14 H13 N5 O2 S InChI=1S/C14H13N5O2S/c1-9
    -5-7-10(8-6-9)11-3-2-4-12
    (22(15,20)21)13(11)14-16-
    18-19-17-14/h2-8H,1H3,(H2
    ,15,20,21)(H,16,17,18,19);
    JNVRWMYBFOXGPS-UHFFFAOYSA-N    		 Cc1ccc(cc1)c1cccc(c1c1n[NH]nn1)S(N)(=O)=
    O; Cc1ccc(cc1)c2cccc(c2c3n[nH]nn3)[S](N)
    (=O)=O; Cc1ccc(cc1)c2cccc(c2c3n[nH]nn3)S
    (=O)(=O)N    		 (2M)-4'-methyl-2-(2H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide
    31305
    NZS
    CHEMBL1234877
    ZINC000058649801    		 1 C17 H20 N6 O3 S InChI=1S/C17H20N6O3S/c1-2
    2-16-14(11-18-22)15(19-12
    -4-3-5-13(10-12)26-2)20-1
    7(21-16)23-6-8-27(24,25)9
    -7-23/h3-5,10-11H,6-9H2,1
    -2H3,(H,19,20,21);
    IDYJWHSIWMIDKD-UHFFFAOYSA-N    		 O=S4(=O)CCN(c2nc(Nc1cccc(OC)c1)c3cnn(c3n
    2)C)CC4; Cn1c2c(cn1)c(nc(n2)N3CCS(=O)(=O
    )CC3)Nc4cccc(c4)OC; COc1cccc(Nc2nc(nc3n(
    C)ncc23)N4CC[S](=O)(=O)CC4)c1    		 6-(1,1-dioxidothiomorpholin-4-yl)-N-(3-methoxyphenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    31306
    NZT
    CHEMBL5190040
    ZINC000095920803    		 4 C24 H22 N6 O3 S InChI=1S/C24H22N6O3S/c31-
    24(30-15-13-29(14-16-30)2
    2-17-25-11-12-26-22)19-6-
    8-20(9-7-19)28-34(32,33)2
    1-5-1-3-18-4-2-10-27-23(1
    8)21/h1-12,17,28H,13-16H2;
    BNGHGURIVRPDJB-UHFFFAOYSA-N    		 O=C(c3ccc(NS(=O)(=O)c2c1ncccc1ccc2)cc3)N
    5CCN(c4nccnc4)CC5; c1cc2cccnc2c(c1)S(=O)
    (=O)Nc3ccc(cc3)C(=O)N4CCN(CC4)c5cnccn5;
    O=C(N1CCN(CC1)c2cnccn2)c3ccc(N[S](=O)(=O
    )c4cccc5cccnc45)cc3    		 N-(4-{[4-(pyrazin-2-yl)piperazin-1-yl]carbonyl}phenyl)quinoline-8-sulfonamide
    31307
    NZU
    CHEMBL1234878
    ZINC000058649803    		 1 C17 H19 N7 O2 S InChI=1S/C17H19N7O2S/c1-2
    4-17-13(10-20-24)15(18-7-
    4-8-27(2,25)26)21-16(22-1
    7)11-5-3-6-14-12(11)9-19-
    23-14/h3,5-6,9-10H,4,7-8H
    2,1-2H3,(H,19,23)(H,18,21
    ,22);
    YZTXAMRYFBNCHP-UHFFFAOYSA-N    		 Cn1c2c(cn1)c(nc(n2)c3cccc4c3c[nH]n4)NCCC
    S(=O)(=O)C; O=S(=O)(C)CCCNc1nc(nc2c1cnn2
    C)c3cccc4nncc34; Cn1ncc2c(NCCC[S](C)(=O)
    =O)nc(nc12)c3cccc4n[nH]cc34    		 6-(2H-indazol-4-yl)-1-methyl-N-[3-(methylsulfonyl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    31308
    NZV    		 1 C18 H20 N8 O8 S3 InChI=1S/C18H20N8O8S3/c1-
    26-18(23-12(28)13(29)24-2
    6)37-4-6-3-35-14(22-8(6)1
    5(30)31)10(16(32)33)21-11
    (27)9(25-34-2)7-5-36-17(1
    9)20-7/h5,10,14,22H,3-4H2
    ,1-2H3,(H2,19,20)(H,21,27
    )(H,24,29)(H,30,31)(H,32,
    33)/b25-9-/t10-,14+/m0/s1;
    DQDUICUGMZVNPK-KQSJCSLWSA-N    		 CON=C(C(=O)N[CH]([CH]1NC(=C(CS1)CSC2=NC(
    =O)C(=O)NN2C)C(O)=O)C(O)=O)c3csc(N)n3; C
    O\N=C(/C(=O)N[C@@H]([C@@H]1NC(=C(CS1)CSC
    2=NC(=O)C(=O)NN2C)C(O)=O)C(O)=O)c3csc(N)
    n3; O=C(/C(c1csc(N)n1)=N\OC)NC(C(O)=O)C2
    SCC(=C(N2)C(O)=O)CSC=3N(NC(C(N=3)=O)=O)C
    ; CN1C(=NC(=O)C(=O)N1)SCC2=C(N[C@H](SC2)
    [C@@H](C(=O)O)NC(=O)/C(=N\OC)/c3csc(n3)N
    )C(=O)O; CN1C(=NC(=O)C(=O)N1)SCC2=C(NC(S
    C2)C(C(=O)O)NC(=O)C(=NOC)c3csc(n3)N)C(=O
    )O    		 ceftriaxone, bound form
    31309
    NZW    		 2 C26 H28 N4 O4 InChI=1S/C26H28N4O4/c1-17
    (18-9-12-20(34-2)13-10-18
    )28-26(33)23-8-5-15-30(23
    )24(31)16-27-25(32)22-14-
    11-19-6-3-4-7-21(19)29-22
    /h3-4,6-7,9-14,17,23H,5,8
    ,15-16H2,1-2H3,(H,27,32)(
    H,28,33)/t17-,23-/m0/s1;
    IDGCNZPXOHCQRJ-SBUREZEXSA-N    		 C[C@@H](c1ccc(cc1)OC)NC(=O)[C@@H]2CCCN2C
    (=O)CNC(=O)c3ccc4ccccc4n3; COc1ccc(cc1)[
    CH](C)NC(=O)[CH]2CCCN2C(=O)CNC(=O)c3ccc4
    ccccc4n3; COc1ccc(cc1)[C@H](C)NC(=O)[C@@
    H]2CCCN2C(=O)CNC(=O)c3ccc4ccccc4n3; CC(c
    1ccc(cc1)OC)NC(=O)C2CCCN2C(=O)CNC(=O)c3c
    cc4ccccc4n3    		 ~{N}-[2-[(2~{S})-2-[[(1~{S})-1-(4-methoxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxidanylidene-ethyl]quinoline-2-carboxamide
    31310
    NZX    		 2 C27 H35 N5 O InChI=1S/C27H35N5O/c1-4-2
    3(33)31-15-27(16-31)12-20
    (13-27)32-18(3)25(26(30-3
    2)19-8-6-5-7-9-19)24-17(2
    )10-11-22-21(24)14-28-29-
    22/h10-11,14,19-20H,4-9,1
    2-13,15-16H2,1-3H3,(H,28,
    29);
    HIPMOJFZOLBRKR-UHFFFAOYSA-N    		 CCC(=O)N1CC2(C1)CC(C2)n3c(c(c(n3)C4CCCCC
    4)c5c(ccc6c5cn[nH]6)C)C; CCC(=O)N1CC2(CC
    (C2)n3nc(C4CCCCC4)c(c3C)c5c(C)ccc6[nH]nc
    c56)C1    		 1-[6-[3-cyclohexyl-5-methyl-4-(5-methyl-1~{H}-indazol-4-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one;
    1-[6-[3-cyclohexyl-5-methyl-4-(5-methyl-1H-indazol-4-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (precursor)
    31311
    NZY    		 0 C14 H25 N O10 InChI=1S/C14H25NO10/c1-6(
    17)15-7-3-24-9(11(19)10(7
    )18)4-23-5-14(22)13(21)12
    (20)8(2-16)25-14/h7-13,16
    ,18-22H,2-5H2,1H3,(H,15,1
    7)/t7-,8+,9+,10+,11+,12+,
    13-,14-/m0/s1;
    IKYIELAFHGQHPE-VWPLANBASA-N    		 C(OCC1C(C(C(CO1)NC(=O)C)O)O)C2(C(C(O)C(C
    O)O2)O)O; CC(=O)NC1COC(C(C1O)O)COCC2(C(C
    (C(O2)CO)O)O)O; CC(=O)N[C@H]1CO[C@H](COC
    [C@]2(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@
    H](O)[C@@H]1O; CC(=O)N[CH]1CO[CH](COC[C]
    2(O)O[CH](CO)[CH](O)[CH]2O)[CH](O)[CH]1O
    ; CC(=O)N[C@H]1CO[C@@H]([C@H]([C@@H]1O)O
    )COC[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)O    		 N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-({[(2S,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]methoxy}methyl)tetrahydro-2H-pyran-3-yl]acetamide (non-preferred name)
    31312
    NZZ
    CHEMBL452683
    ZINC000012405252    		 1 C10 H18 O InChI=1S/C10H18O/c1-9(2)5
    -4-6-10(3)7-8-11/h5,7,11H
    ,4,6,8H2,1-3H3/b10-7-;
    GLZPCOQZEFWAFX-YFHOEESVSA-N    		 CC(=CCC/C(=C\CO)/C)C; CC(C)=CCCC(C)=CCO;
    C/C(C)=C/CCC(C)=[C@H]CO; CC(=CCCC(=CCO)
    C)C; CC(C)=CCC\C(C)=C/CO    		 (2Z)-3,7-dimethylocta-2,6-dien-1-ol;
    nerol
    31313
    O
    CHEMBL1098659
    DB09145    		 214 O InChI=1S/H2O/h1H2;
    XLYOFNOQVPJJNP-UHFFFAOYSA-N    		 O; [O] OXYGEN ATOM
    31314
    O00    		 0 C19 H14 F2 N2 O2 InChI=1S/C19H14F2N2O2/c1-
    23-17(8-7-12-5-3-2-4-6-12
    )22-16(19(23)25)11-13-9-1
    4(20)18(24)15(21)10-13/h2
    -11,24H,1H3/b8-7+,16-11-;
    QXBNXTPHNSRTRU-UQQCGOLSSA-N    		 CN1C(=N/C(=C\c2cc(c(c(c2)F)O)F)/C1=O)/C=
    C/c3ccccc3; CN1C(=O)C(=Cc2cc(F)c(O)c(F)c
    2)N=C1C=Cc3ccccc3; CN1C(=NC(=Cc2cc(c(c(c
    2)F)O)F)C1=O)C=Cc3ccccc3; CN1C(=O)/C(=C/
    c2cc(F)c(O)c(F)c2)N=C1\C=C\c3ccccc3    		 (5~{Z})-5-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]methylidene]-3-methyl-2-[(~{E})-2-phenylethenyl]imidazol-4-one
    31315
    O01
    ZINC000584905638    		 3 C9 H12 N4 S InChI=1S/C9H12N4S/c1-5-9(
    14-6(2)11-5)8-3-7(4-10)12
    -13-8/h3H,4,10H2,1-2H3,(H
    ,12,13);
    IPDYKGULJOZYNW-UHFFFAOYSA-N    		 Cc1c(sc(n1)C)c2cc([nH]n2)CN; n2c(sc(c1cc
    (CN)nn1)c2C)C; Cc1sc(c(C)n1)c2cc(CN)[nH]
    n2    		 [5-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrazol-3-yl]methanamine;
    1-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methanamine
    31316
    O02
    CHEMBL4591580    		 1 C11 H19 N7 O9 P2 InChI=1S/C11H19N7O9P2/c12
    -8-5-9(16-11(15-8)17-13)1
    8(2-14-5)10-7(20)6(19)4(2
    7-10)1-26-29(24,25)3-28(2
    1,22)23/h2,4,6-7,10,19-20
    H,1,3,13H2,(H,24,25)(H2,2
    1,22,23)(H3,12,15,16,17)/
    t4-,6-,7-,10-/m1/s1;
    AJMJEKNHUHCOGZ-KQYNXXCUSA-N    		 c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@@H]([C@H]
    (O3)COP(=O)(CP(=O)(O)O)O)O)O)NN)N; NNc1n
    c(N)c2ncn([CH]3O[CH](CO[P](O)(=O)C[P](O)
    (O)=O)[CH](O)[CH]3O)c2n1; NNc1nc(N)c2ncn
    ([C@@H]3O[C@H](CO[P](O)(=O)C[P](O)(O)=O)
    [C@@H](O)[C@H]3O)c2n1; c1nc2c(nc(nc2n1C3
    C(C(C(O3)COP(=O)(CP(=O)(O)O)O)O)O)NN)N    		 [[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-diazanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
    31317
    O04
    ZINC000058638994    		 1 C13 H17 N3 O2 InChI=1S/C13H17N3O2/c14-1
    3(15)11-6-4-10(5-7-11)9-1
    6-18-12-3-1-2-8-17-12/h4-
    7,9,12H,1-3,8H2,(H3,14,15
    )/b16-9+/t12-/m0/s1;
    WEPKQSGLGGDMSU-RGZVIEDOSA-N    		 c1cc(ccc1C=NOC2CCCCO2)C(=N)N; NC(=N)c1cc
    c(cc1)/C=N/O[C@H]2CCCCO2; NC(=N)c1ccc(cc
    1)C=NO[CH]2CCCCO2; [H]/N=C(/c1ccc(cc1)/C
    =N/O[C@H]2CCCCO2)\N; N(/OC1OCCCC1)=C\c2c
    cc(C(=[N@H])N)cc2    		 (E)-4-((tetrahydro-2H-pyran-2-yloxyimino)methyl)benzimidamide
    31318
    O05    		 1 C15 H26 N7 O9 P2 InChI=1S/C15H25N7O9P2/c16
    -12-9-13(20-15(19-12)21-3
    -1-17-2-4-21)22(6-18-9)14
    -11(24)10(23)8(31-14)5-30
    -33(28,29)7-32(25,26)27/h
    6,8,10-11,14,17,23-24H,1-
    5,7H2,(H,28,29)(H2,16,19,
    20)(H2,25,26,27)/p+1/t8-,
    10-,11-,14-/m1/s1;
    GUHCLCYLXMLIOC-IDTAVKCVSA-O    		 c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@@H]([C@H]
    (O3)COP(=O)(CP(=O)(O)O)O)O)O)N4CC[NH2+]C
    C4)N; c1nc2c(nc(nc2n1C3C(C(C(O3)COP(=O)(
    CP(=O)(O)O)O)O)O)N4CC[NH2+]CC4)N; Nc1nc(
    nc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)C[P](O
    )(O)=O)[CH](O)[CH]3O)N4CC[NH2+]CC4; Nc1n
    c(nc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)C
    [P](O)(O)=O)[C@@H](O)[C@H]3O)N4CC[NH2+]C
    C4    		 [[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-piperazin-4-ium-1-yl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
    31319
    O06    		 2 C23 H27 F3 N4 O3 InChI=1S/C23H27F3N4O3/c1-
    21(2,32)10-9-19-28-16-11-
    13(22(3,4)33)15(12-17(16)
    30(19)5)29-20(31)14-7-6-8
    -18(27-14)23(24,25)26/h6-
    8,11-12,32-33H,9-10H2,1-5
    H3,(H,29,31);
    HRMRCQCPDQTKCV-UHFFFAOYSA-N    		 Cn1c(CCC(C)(C)O)nc2cc(c(NC(=O)c3cccc(n3)
    C(F)(F)F)cc12)C(C)(C)O; CC(C)(CCc1nc2cc(
    c(cc2n1C)NC(=O)c3cccc(n3)C(F)(F)F)C(C)(C
    )O)O    		 ~{N}-[3-methyl-2-(3-methyl-3-oxidanyl-butyl)-6-(2-oxidanylpropan-2-yl)benzimidazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
    31320
    O08    		 1 C26 H26 Cl F N4 O5 InChI=1S/C26H26ClFN4O5/c1
    -14(19-6-5-18(37-2)11-20(
    19)27)30-26(36)23-10-17(3
    3)13-32(23)24(34)12-29-25
    (35)22-7-3-15-9-16(28)4-8
    -21(15)31-22/h3-9,11,14,1
    7,23,33H,10,12-13H2,1-2H3
    ,(H,29,35)(H,30,36)/t14-,
    17+,23-/m0/s1;
    PMUWBFKMLGLUTF-KNUWZQJKSA-N    		 C[C@@H](c1ccc(cc1Cl)OC)NC(=O)[C@@H]2C[C@
    H](CN2C(=O)CNC(=O)c3ccc4cc(ccc4n3)F)O; C
    Oc1ccc([CH](C)NC(=O)[CH]2C[CH](O)CN2C(=O
    )CNC(=O)c3ccc4cc(F)ccc4n3)c(Cl)c1; CC(c1
    ccc(cc1Cl)OC)NC(=O)C2CC(CN2C(=O)CNC(=O)c
    3ccc4cc(ccc4n3)F)O; COc1ccc([C@H](C)NC(=
    O)[C@@H]2C[C@@H](O)CN2C(=O)CNC(=O)c3ccc4
    cc(F)ccc4n3)c(Cl)c1    		 ~{N}-[2-[(2~{S},4~{R})-2-[[(1~{S})-1-(2-chloranyl-4-methoxy-phenyl)ethyl]carbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-2-oxidanylidene-ethyl]-6-fluoranyl-quinoline-2-carboxamide
    31321
    O09
    ZINC000058638995    		 7 C10 H11 N3 O3 InChI=1S/C10H11N3O3/c11-1
    0(12)8-3-1-7(2-4-8)5-13-1
    6-6-9(14)15/h1-5H,6H2,(H3
    ,11,12)(H,14,15)/b13-5+;
    ZLBUXZJWFUDICQ-WLRTZDKTSA-N    		 c1cc(ccc1C=NOCC(=O)O)C(=N)N; [H]/N=C(/c1
    ccc(cc1)/C=N/OCC(=O)O)\N; NC(=N)c1ccc(cc
    1)C=NOCC(O)=O; NC(=N)c1ccc(cc1)/C=N/OCC(
    O)=O; O=C(O)CO\N=C\c1ccc(C(=[N@H])N)cc1    		 (E)-2-(4-carbamimidoylbenzylideneaminooxy)acetic acid
    31322
    O0A
    CHEMBL4471223    		 1 C28 H26 N4 O2 InChI=1S/C28H26N4O2/c1-17
    -12-14-20(15-13-17)24-23-
    19(3)31-32(22-10-5-4-6-11
    -22)26(23)30-28(34)25(24)
    29-27(33)21-9-7-8-18(2)16
    -21/h4-16,24-25H,1-3H3,(H
    ,29,33)(H,30,34)/t24-,25-
    /m0/s1;
    WMAFBTHYXHDENE-DQEYMECFSA-N    		 Cc1ccc(cc1)[C@H]2c3c(nn(c3NC(=O)[C@H]2NC
    (=O)c4cccc(c4)C)c5ccccc5)C; Cc1ccc(cc1)[
    CH]2[CH](NC(=O)c3cccc(C)c3)C(=O)Nc4n(nc(
    C)c24)c5ccccc5; Cc1ccc(cc1)[C@@H]2[C@H](
    NC(=O)c3cccc(C)c3)C(=O)Nc4n(nc(C)c24)c5c
    cccc5; Cc1ccc(cc1)C2c3c(nn(c3NC(=O)C2NC(
    =O)c4cccc(c4)C)c5ccccc5)C; c5c(C2C(NC(c1
    cc(ccc1)C)=O)C(Nc3c2c(nn3c4ccccc4)C)=O)c
    cc(c5)C    		 3-methyl-N-[(4S,5S)-3-methyl-4-(4-methylphenyl)-6-oxo-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]benzamide
    31323
    O0B    		 0 C6 H10 F3 N O2 InChI=1S/C6H10F3NO2/c1-3(
    2-6(7,8)9)4(10)5(11)12/h3
    -4H,2,10H2,1H3,(H,11,12)/
    t3-,4-/m0/s1;
    IISHLMOFSAYIEX-IMJSIDKUSA-N    		 CC(CC(F)(F)F)C(C(=O)O)N; C[C@@H](CC(F)(F
    )F)[C@@H](C(=O)O)N; C[CH](CC(F)(F)F)[CH]
    (N)C(O)=O; C[C@@H](CC(F)(F)F)[C@H](N)C(O
    )=O    		 (2~{S},3~{S})-2-azanyl-5,5,5-tris(fluoranyl)-3-methyl-pentanal
    31324
    O0C    		 1 C16 H12 Cl N3 O InChI=1S/C16H12ClN3O/c17-
    13-3-1-2-11(6-13)7-16(21)
    20-15-10-19-9-12-8-18-5-4
    -14(12)15/h1-6,8-10H,7H2,
    (H,20,21);
    ITQMQTJYJVFFAW-UHFFFAOYSA-N    		 Clc1cccc(c1)CC(=O)Nc1cncc2cnccc21; Clc1c
    ccc(CC(=O)Nc2cncc3cnccc23)c1; c1cc(cc(c1
    )Cl)CC(=O)Nc2cncc3c2ccnc3    		 2-(3-chlorophenyl)-N-(2,7-naphthyridin-4-yl)acetamide
    31325
    O0D
    ZINC000000139487    		 1 C14 H11 Cl2 N O4 InChI=1S/C14H11Cl2NO4/c1-
    8(14(18)19)20-10-2-4-11(5
    -3-10)21-13-12(16)6-9(15)
    7-17-13/h2-8H,1H3,(H,18,1
    9)/t8-/m1/s1;
    SVGBNTOHFITEDI-MRVPVSSYSA-N    		 CC(C(=O)O)Oc1ccc(cc1)Oc2c(cc(cn2)Cl)Cl;
    C[CH](Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1)C(O)=O;
    C[C@H](C(=O)O)Oc1ccc(cc1)Oc2c(cc(cn2)Cl
    )Cl; C[C@@H](Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1)
    C(O)=O; Clc2c(Oc1ccc(cc1)OC(C)C(O)=O)ncc
    (c2)Cl    		 (2R)-2-{4-[(3,5-dichloropyridin-2-yl)oxy]phenoxy}propanoic acid
    31326
    O0E    		 1 C25 H29 N7 O4 InChI=1S/C25H29N7O4/c1-14
    (22(27)33)30-24(35)21-7-4
    -8-32(21)25(36)20(11-17-1
    2-28-13-29-17)31-23(34)18
    -9-15-5-2-3-6-16(15)10-19
    (18)26/h2-3,5-6,9-10,12-1
    4,20-21H,4,7-8,11,26H2,1H
    3,(H2,27,33)(H,28,29)(H,3
    0,35)(H,31,34)/t14-,20-,2
    1-/m0/s1;
    ZPEDIFPSGYUDLA-WVFSVQOHSA-N    		 CC(C(=O)N)NC(=O)C1CCCN1C(=O)C(Cc2c[nH]cn
    2)NC(=O)c3cc4ccccc4cc3N; C[C@@H](C(=O)N)
    NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc2c[nH]cn2
    )NC(=O)c3cc4ccccc4cc3N; C[CH](NC(=O)[CH]
    1CCCN1C(=O)[CH](Cc2c[nH]cn2)NC(=O)c3cc4c
    cccc4cc3N)C(N)=O; C[C@H](NC(=O)[C@@H]1CC
    CN1C(=O)[C@H](Cc2c[nH]cn2)NC(=O)c3cc4ccc
    cc4cc3N)C(N)=O    		 (2~{S})-1-[(2~{S})-2-[(3-azanylnaphthalen-2-yl)carbonylamino]-3-(1~{H}-imidazol-4-yl)propanoyl]-~{N}-[(2~{S})-1-azanyl-1-oxidanylidene-propan-2-yl]pyrrolidine-2-carboxamide
    31327
    O0F
    CHEMBL5279817    		 3 C7 H9 N7 O4 S2 InChI=1S/C7H9N7O4S2/c8-4-
    1-3(7-11-13-14-12-7)5(19(
    9,15)16)2-6(4)20(10,17)18
    /h1-2H,8H2,(H2,9,15,16)(H
    2,10,17,18)(H,11,12,13,14
    );
    HZKIZEMGGDWFAS-UHFFFAOYSA-N    		 c1c(c(cc(c1N)S(=O)(=O)N)S(=O)(=O)N)c2n[n
    H]nn2; NS(=O)(=O)c1cc(c(cc1N)c1n[NH]nn1)
    S(N)(=O)=O; Nc1cc(c(cc1[S](N)(=O)=O)[S](
    N)(=O)=O)c2n[nH]nn2    		 (6P)-4-amino-6-(2H-tetrazol-5-yl)benzene-1,3-disulfonamide
    31328
    O0G
    ZINC000086710270    		 1 C8 H10 Cl F N2 O InChI=1S/C8H10ClFN2O/c1-5
    (4-13)12-8-7(10)2-6(9)3-1
    1-8/h2-3,5,13H,4H2,1H3,(H
    ,11,12)/t5-/m0/s1;
    FDEYPUQCROENJQ-YFKPBYRVSA-N    		 CC(CO)Nc1c(cc(cn1)Cl)F; C[C@@H](CO)Nc1c(
    cc(cn1)Cl)F; C[CH](CO)Nc1ncc(Cl)cc1F; C[
    C@@H](CO)Nc1ncc(Cl)cc1F; n1c(c(cc(c1)Cl)
    F)NC(C)CO    		 (2S)-2-[(5-chloro-3-fluoropyridin-2-yl)amino]propan-1-ol
    31329
    O0H    		 2 C23 H25 F3 N6 O3 InChI=1S/C23H25F3N6O3/c1-
    3-35-19-12-17-15(13-32(29
    -17)14-21(33)31-9-7-30(2)
    8-10-31)11-18(19)28-22(34
    )16-5-4-6-20(27-16)23(24,
    25)26/h4-6,11-13H,3,7-10,
    14H2,1-2H3,(H,28,34);
    AIMNCVIDWQOVPW-UHFFFAOYSA-N    		 CCOc1cc2c(cc1NC(=O)c3cccc(n3)C(F)(F)F)cn
    (n2)CC(=O)N4CCN(CC4)C; CCOc1cc2nn(CC(=O)
    N3CCN(C)CC3)cc2cc1NC(=O)c4cccc(n4)C(F)(F
    )F    		 ~{N}-[6-ethoxy-2-[2-(4-methylpiperazin-1-yl)-2-oxidanylidene-ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
    31330
    O0J
    ZINC000000058195    		 12 C11 H11 N3 O S InChI=1S/C11H11N3OS/c1-7(
    15)13-9-4-2-8(3-5-9)10-6-
    16-11(12)14-10/h2-6H,1H3,
    (H2,12,14)(H,13,15);
    VBBNSESFUHRMJU-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(cc1)c2csc(N)n2; Nc2nc(c1ccc
    (cc1)NC(C)=O)cs2; CC(=O)Nc1ccc(cc1)c2csc
    (n2)N    		 N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]acetamide
    31331
    O0L
    CHEMBL5285307    		 2 C14 H12 N4 O2 InChI=1S/C14H12N4O2/c19-8
    -9-4-6-10(7-5-9)11-2-1-3-
    12(20)13(11)14-15-17-18-1
    6-14/h1-7,19-20H,8H2,(H,1
    5,16,17,18);
    MHFBCDLPGNNTMV-UHFFFAOYSA-N    		 c1cc(c(c(c1)O)c2[nH]nnn2)c3ccc(cc3)CO; O
    Cc1ccc(cc1)c1cccc(O)c1c1nnn[NH]1; OCc1cc
    c(cc1)c2cccc(O)c2c3[nH]nnn3    		 (2M)-4'-(hydroxymethyl)-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-ol
    31332
    O0M
    ZINC000000239622    		 3 C15 H23 N O InChI=1S/C15H23NO/c1-12(2
    )14-5-3-13(4-6-14)11-16-9
    -7-15(17)8-10-16/h3-6,12,
    15,17H,7-11H2,1-2H3;
    CFAILTWQQPILFW-UHFFFAOYSA-N    		 CC(C)c1ccc(CN2CCC(O)CC2)cc1; c1c(C(C)C)c
    cc(c1)CN2CCC(O)CC2; CC(C)c1ccc(cc1)CN2CC
    C(CC2)O    		 1-{[4-(propan-2-yl)phenyl]methyl}piperidin-4-ol
    31333
    O0O    		 1 C20 H28 Cl2 N4 O2 InChI=1S/C20H28Cl2N4O2/c2
    1-13-18(27)24-14-15-5-11-
    26(12-6-15)19(28)20(7-9-2
    3-10-8-20)25-17-3-1-16(22
    )2-4-17/h1-4,15,23,25H,5-
    14H2,(H,24,27);
    ZJJWUWSMGRXJIN-UHFFFAOYSA-N    		 c1cc(ccc1NC2(CCNCC2)C(=O)N3CCC(CC3)CNC(=
    O)CCl)Cl; ClCC(=O)NCC1CCN(CC1)C(=O)C2(CC
    NCC2)Nc3ccc(Cl)cc3    		 2-chloranyl-~{N}-[[1-[4-[(4-chlorophenyl)amino]piperidin-4-yl]carbonylpiperidin-4-yl]methyl]ethanamide
    31334
    O0P
    ZINC000036924412    		 5 C8 H11 F N2 O2 S InChI=1S/C8H11FN2O2S/c1-1
    1(14(10,12)13)6-7-3-2-4-8
    (9)5-7/h2-5H,6H2,1H3,(H2,
    10,12,13);
    MTNUKOMLMCLFRR-UHFFFAOYSA-N    		 CN(Cc1cccc(c1)F)S(=O)(=O)N; CN(Cc1cccc(F
    )c1)[S](N)(=O)=O; NS(N(C)Cc1cc(ccc1)F)(=
    O)=O    		 N-[(3-fluorophenyl)methyl]-N-methylsulfuric diamide
    31335
    O0Q    		 4 C13 H14 N4 O InChI=1S/C13H14N4O/c18-12
    (14-1-3-17-4-2-15-16-17)1
    3-9-6-5-7(9)11(13)8(5)10(
    6)13/h2,4-11H,1,3H2,(H,14
    ,18)/t5-,6+,7-,8+,9+,10-,
    11+,13+;
    OEUPRBXQNJLJSP-NFVYEKIASA-N    		 c1cn(nn1)CCNC(=O)C23C4C5C2C6C5C4C36; O=C
    (NCCn1ccnn1)C23C4C5C6C4C2C6C35    		 ~{N}-[2-(1,2,3-triazol-1-yl)ethyl]cubane-1-carboxamide
    31336
    O0R    		 1 C16 H15 Cl N2 O InChI=1S/C16H15ClN2O/c17-
    13-3-1-2-11(8-13)9-16(20)
    19-15-10-18-7-6-14(15)12-
    4-5-12/h1-3,6-8,10,12H,4-
    5,9H2,(H,19,20);
    TVYREULMZIPGLM-UHFFFAOYSA-N    		 Clc1cccc(CC(=O)Nc2cnccc2C3CC3)c1; c1cc(c
    c(c1)Cl)CC(=O)Nc2cnccc2C3CC3; O=C(Nc1cnc
    cc1C1CC1)Cc1cccc(Cl)c1    		 2-(3-chlorophenyl)-N-(4-cyclopropylpyridin-3-yl)acetamide
    31337
    O0S
    CHEMBL1588383
    ZINC000001401994    		 3 C12 H11 N3 O2 InChI=1S/C12H11N3O2/c1-9(
    16)15-10-3-5-11(6-4-10)17
    -12-13-7-2-8-14-12/h2-8H,
    1H3,(H,15,16);
    DXVKZDBYLFVMFB-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(cc1)Oc2ncccn2; CC(=O)Nc1ccc
    (Oc2ncccn2)cc1; n1cccnc1Oc2ccc(NC(C)=O)c
    c2    		 N-{4-[(pyrimidin-2-yl)oxy]phenyl}acetamide
    31338
    O0U
    CHEMBL5207130
    ZINC000001216745    		 2 C22 H16 Cl N3 O4 InChI=1S/C22H16ClN3O4/c1-
    2-13-3-5-14(6-4-13)22-25-
    19-11-15(7-10-20(19)30-22
    )24-21(27)17-12-16(26(28)
    29)8-9-18(17)23/h3-12H,2H
    2,1H3,(H,24,27);
    WFEBALYYDASKIV-UHFFFAOYSA-N    		 CCc1ccc(cc1)c2nc3cc(ccc3o2)NC(=O)c4cc(cc
    c4Cl)N(=O)=O; CCc1ccc(cc1)c2oc3ccc(NC(=O
    )c4cc(ccc4Cl)[N](=O)=O)cc3n2    		 2-chloranyl-~{N}-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-5-nitro-benzamide
    31339
    O0V
    ZINC000159000310    		 2 C9 H13 F N2 O InChI=1S/C9H13FN2O/c1-7(6
    -13)12(2)9-8(10)4-3-5-11-
    9/h3-5,7,13H,6H2,1-2H3/t7
    -/m0/s1;
    FOQPKOCSXTYZBW-ZETCQYMHSA-N    		 CC(CO)N(C)c1c(cccn1)F; n1c(N(C(C)CO)C)c(
    ccc1)F; C[C@@H](CO)N(C)c1c(cccn1)F; C[CH
    ](CO)N(C)c1ncccc1F; C[C@@H](CO)N(C)c1ncc
    cc1F    		 (2S)-2-[(3-fluoropyridin-2-yl)(methyl)amino]propan-1-ol
    31340
    O0W
    CHEMBL4634366    		 4 C21 H22 N4 O2 InChI=1S/C21H22N4O2/c1-13
    -9-14(18-12-24(2)21(26)17
    -5-8-27-20(17)18)10-15-11
    -25(23-19(13)15)16-3-6-22
    -7-4-16/h5,8-12,16,22H,3-
    4,6-7H2,1-2H3;
    ZDDPECPWLZOLGO-UHFFFAOYSA-N    		 Cc1cc(cc2c1nn(c2)C3CCNCC3)C4=CN(C(=O)c5c
    4occ5)C; CN1C=C(c2cc(C)c3nn(cc3c2)C4CCNC
    C4)c5occc5C1=O    		 5-methyl-7-(7-methyl-2-piperidin-4-yl-indazol-5-yl)furo[3,2-c]pyridin-4-one
    31341
    O0X    		 2 C16 H12 Cl N3 O InChI=1S/C16H12ClN3O/c17-
    12-4-1-3-11(7-12)8-16(21)
    20-15-10-18-9-14-13(15)5-
    2-6-19-14/h1-7,9-10H,8H2,
    (H,20,21);
    ACBAQCKSRSEYGV-UHFFFAOYSA-N    		 Clc1cccc(c1)CC(=O)Nc1cncc2ncccc21; c1cc(
    cc(c1)Cl)CC(=O)Nc2cncc3c2cccn3; Clc1cccc
    (CC(=O)Nc2cncc3ncccc23)c1    		 2-(3-chlorophenyl)-N-(1,7-naphthyridin-5-yl)acetamide
    31342
    O0Y
    CHEMBL1420719
    ZINC000000388040    		 2 C10 H15 N O InChI=1S/C10H15NO/c1-3-11
    (4-2)9-6-5-7-10(12)8-9/h5
    -8,12H,3-4H2,1-2H3;
    WAVOOWVINKGEHS-UHFFFAOYSA-N    		 c1(N(CC)CC)cccc(c1)O; CCN(CC)c1cccc(c1)O
    ; CCN(CC)c1cccc(O)c1    		 3-(diethylamino)phenol
    31343
    O0Z    		 1 C30 H42 N4 O InChI=1S/C30H42N4O/c1-2-3
    -17-31-29(21-26-22-33-28-
    14-8-7-13-27(26)28)30(35)
    32-18-15-24-12-9-19-34(20
    -16-24)23-25-10-5-4-6-11-
    25/h4-8,10-11,13-14,22,24
    ,29,31,33H,2-3,9,12,15-21
    ,23H2,1H3,(H,32,35)/t24-,
    29+/m1/s1;
    GZBQVFPQSQFJCG-GIGWZHCTSA-N    		 CCCCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC[C
    @H]3CCCN(CC3)Cc4ccccc4; CCCCNC(Cc1c[nH]c
    2c1cccc2)C(=O)NCCC3CCCN(CC3)Cc4ccccc4; C
    CCCN[C@@H](Cc1c[nH]c2c1cccc2)C(=O)NCC[C@
    H]3CCCN(CC3)Cc4ccccc4; CCCCN[CH](Cc1c[nH
    ]c2ccccc12)C(=O)NCC[CH]3CCCN(CC3)Cc4cccc
    c4    		 (2~{S})-2-(butylamino)-3-(1~{H}-indol-3-yl)-~{N}-[2-[(4~{R})-1-(phenylmethyl)azepan-4-yl]ethyl]propanamide
    31344
    O10
    CHEMBL5178708    		 2 C10 H5 Br Cl N5 InChI=1S/C10H5BrClN5/c11-
    6-3-14-10(12)16-9(6)17-2-
    1-7-8(17)4-13-5-15-7/h1-5
    H;
    VSZVVLDJLHIOHV-UHFFFAOYSA-N    		 c1cn(c2c1ncnc2)c3c(cnc(n3)Cl)Br; Clc1ncc
    (Br)c(n1)n2ccc3ncncc23; Brc1cnc(Cl)nc1n1
    ccc2ncncc21    		 (5M)-5-(5-bromo-2-chloropyrimidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine
    31345
    O11
    ZINC000095921186    		 1 C26 H38 O5 InChI=1S/C26H38O5/c1-6-26
    (7-2,19-8-12-22(13-9-19)3
    0-17-21(28)16-27)20-10-14
    -23(15-11-20)31-18-24(29)
    25(3,4)5/h8-15,21,24,27-2
    9H,6-7,16-18H2,1-5H3/t21-
    ,24-/m0/s1;
    HPEKDMRENBLBLH-URXFXBBRSA-N    		 CCC(CC)(c1ccc(cc1)OC[C@H](CO)O)c2ccc(cc2
    )OC[C@@H](C(C)(C)C)O; CCC(CC)(c1ccc(cc1)
    OCC(CO)O)c2ccc(cc2)OCC(C(C)(C)C)O; CCC(C
    C)(c1ccc(OC[C@@H](O)CO)cc1)c2ccc(OC[C@H]
    (O)C(C)(C)C)cc2; O(c1ccc(cc1)C(c2ccc(OCC
    (O)C(C)(C)C)cc2)(CC)CC)CC(O)CO; CCC(CC)(
    c1ccc(OC[CH](O)CO)cc1)c2ccc(OC[CH](O)C(C
    )(C)C)cc2    		 (2S)-3-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}phenyl)pentan-3-yl]phenoxy}propane-1,2-diol
    31346
    O12
    ZINC000058638997    		 0 C17 H34 N2 O3 InChI=1S/C17H34N2O3/c1-2-
    3-4-5-6-7-8-9-10-13-16(20
    )19-14-11-12-15(18)17(21)
    22/h15H,2-14,18H2,1H3,(H,
    19,20)(H,21,22)/t15-/m0/s
    1;
    FISWIEVEEGBZND-HNNXBMFYSA-N    		 CCCCCCCCCCCC(=O)NCCCC(C(=O)O)N; CCCCCCCC
    CCCC(=O)NCCC[C@H](N)C(O)=O; O=C(NCCCC(N)
    C(=O)O)CCCCCCCCCCC; CCCCCCCCCCCC(=O)NCCC
    [CH](N)C(O)=O; CCCCCCCCCCCC(=O)NCCC[C@@H
    ](C(=O)O)N    		 N~5~-dodecanoyl-L-ornithine
    31347
    O13
    ZINC000058638799    		 1 C14 H20 N4 O InChI=1S/C14H20N4O/c1-18-
    8-2-3-13(10-18)19-17-9-11
    -4-6-12(7-5-11)14(15)16/h
    4-7,9,13H,2-3,8,10H2,1H3,
    (H3,15,16)/b17-9+/t13-/m1
    /s1;
    GFIFKVKMSCQHRZ-LFMVTYOGSA-N    		 [H]/N=C(/c1ccc(cc1)/C=N/O[C@@H]2CCCN(C2)
    C)\N; CN1CCCC(C1)ON=Cc2ccc(cc2)C(=N)N; N
    (/OC1CCCN(C)C1)=C\c2ccc(C(=[N@H])N)cc2;
    CN1CCC[CH](C1)ON=Cc2ccc(cc2)C(N)=N; CN1C
    CC[C@H](C1)O\N=C\c2ccc(cc2)C(N)=N    		 (E)-4-((1-methylpiperidin-3-yloxyimino)methyl)benzimidamide
    31348
    O14
    ZINC000058638800    		 1 C14 H20 N4 O InChI=1S/C14H20N4O/c1-18-
    8-6-13(7-9-18)19-17-10-11
    -2-4-12(5-3-11)14(15)16/h
    2-5,10,13H,6-9H2,1H3,(H3,
    15,16)/b17-10+;
    FNLKRNACHKABQI-LICLKQGHSA-N    		 [H]/N=C(/c1ccc(cc1)/C=N/OC2CCN(CC2)C)\N;
    CN1CCC(CC1)ON=Cc2ccc(cc2)C(N)=N; CN1CCC
    (CC1)O\N=C\c2ccc(cc2)C(N)=N; CN1CCC(CC1)
    ON=Cc2ccc(cc2)C(=N)N; N(/OC1CCN(C)CC1)=C
    \c2ccc(C(=[N@H])N)cc2    		 (E)-4-((1-methylpiperidin-4-yloxyimino)methyl)benzimidamide
    31349
    O15
    ZINC000058638860    		 1 C12 H15 N3 O3 InChI=1S/C12H15N3O3/c1-12
    (2,11(16)17)18-15-7-8-3-5
    -9(6-4-8)10(13)14/h3-7H,1
    -2H3,(H3,13,14)(H,16,17)/
    b15-7+;
    XNCYVTKDNMFVND-VIZOYTHASA-N    		 CC(C)(ON=Cc1ccc(cc1)C(N)=N)C(O)=O; CC(C)
    (O/N=C/c1ccc(cc1)C(N)=N)C(O)=O; O=C(O)C(
    O\N=C\c1ccc(C(=[N@H])N)cc1)(C)C; [H]/N=C
    (/c1ccc(cc1)/C=N/OC(C)(C)C(=O)O)\N; CC(C
    )(C(=O)O)ON=Cc1ccc(cc1)C(=N)N    		 (E)-2-(4-carbamimidoylbenzylideneaminooxy)-2-methylpropanoic acid
    31350
    O16
    DB01897
    ZINC000012501326    		 4 C24 H16 N7 O2 S InChI=1S/C24H15N7O2S/c32-
    22-17-12-11-16(14-18(17)2
    3(33)27-26-22)30-28-21(13
    -10-15-6-2-1-3-7-15)29-31
    (30)24-25-19-8-4-5-9-20(1
    9)34-24/h1-14H,(H,28,29)/
    p+1/b13-10+;
    BEIGFKLRGRRJJA-JLHYYAGUSA-O    		 O=C1NNC(=O)c2cc(ccc12)[n+]3nc(C=Cc4ccccc
    4)nn3c5sc6ccccc6n5; O=C2c1cc(ccc1C(=O)NN
    2)[n+]5nc(nn5c3nc4ccccc4s3)\C=C\c6ccccc6
    ; c1ccc(cc1)\C=C\c2nn([n+](n2)c3ccc4c(c3
    )C(=O)NNC4=O)c5nc6ccccc6s5; O=C1NNC(=O)c
    2cc(ccc12)[n+]3nc(\C=C\c4ccccc4)nn3c5sc6
    ccccc6n5; c1ccc(cc1)C=Cc2nn([n+](n2)c3cc
    c4c(c3)C(=O)NNC4=O)c5nc6ccccc6s5    		 3-(1,3-BENZOTHIAZOL-2-YL)-2-(1,4-DIOXO-1,2,3,4-TETRAHYDROPHTHALAZIN-6-YL)-5-[(E)-2-PHENYLVINYL]-3H-TETRAAZOL-2-IUM;
    2-(2F-BENZOTHIAZOLYL)-5-STYRYL-3-(4F-PHTHALHYDRAZIDYL) TETRAZOLIUM CHLORIDE
    31351
    O17    		 1 C30 H35 N7 O3 InChI=1S/C30H35N7O3/c1-39
    -9-7-34-28(38)5-3-22-2-4-
    23(13-26(22)40-8-6-31)35-
    27-14-25(33)24(18-32)29(3
    6-27)37-30-15-19-10-20(16
    -30)12-21(11-19)17-30/h2-
    5,13-14,19-21H,7-12,15-17
    H2,1H3,(H,34,38)(H4,33,35
    ,36,37)/b5-3+/t19-,20+,21
    -,30-;
    XFGLTLTUEITKOH-SWLKYIRASA-N    		 COCCNC(=O)C=Cc1ccc(Nc2cc(N)c(C#N)c(NC34C
    C5CC(CC(C5)C3)C4)n2)cc1OCC#N; COCCNC(=O)
    /C=C/c1ccc(Nc2cc(N)c(C#N)c(NC34CC5CC(CC(
    C5)C3)C4)n2)cc1OCC#N; COCCNC(=O)/C=C/c1c
    cc(cc1OCC#N)Nc2cc(c(c(n2)NC34CC5CC(C3)CC
    (C5)C4)C#N)N; O=C(NCCOC)\C=C\c1ccc(cc1OC
    C#N)Nc5nc(NC42CC3CC(CC(C2)C3)C4)c(C#N)c(
    c5)N; COCCNC(=O)C=Cc1ccc(cc1OCC#N)Nc2cc(
    c(c(n2)NC34CC5CC(C3)CC(C5)C4)C#N)N    		 (2E)-3-[4-({4-amino-5-cyano-6-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylamino]pyridin-2-yl}amino)-2-(cyanomethoxy)phenyl]-N-(2-methoxyethyl)prop-2-enamide
    31352
    O18    		 1 C19 H35 N O4 InChI=1S/C19H35NO4/c1-2-3
    -4-5-6-7-8-9-10-11-12-13-
    14-15-18(21)24-16-17(20)1
    9(22)23/h7-8,17H,2-6,9-16
    ,20H2,1H3,(H,22,23)/b8-7-
    /t17-/m0/s1;
    BEQLUQLZPXGDLC-QWPQOLDESA-N    		 CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](C(=O)O)N
    ; CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](N)C(O)=
    O; CCCCCCC=CCCCCCCCC(=O)OCC(C(=O)O)N; CC
    CCCCC=CCCCCCCCC(=O)OC[CH](N)C(O)=O    		 O-palmitoleoyl serine;
    (2S)-2-azanyl-3-[(Z)-hexadec-9-enoyl]oxy-propanoic acid
    31353
    O19
    CHEMBL2208034
    ZINC000095560529    		 4 C25 H28 N6 O2 InChI=1S/C25H28N6O2/c32-2
    4(23-2-1-12-26-23)28-19-5
    -3-18(4-6-19)22-11-13-27-
    25(30-22)29-20-7-9-21(10-
    8-20)31-14-16-33-17-15-31
    /h3-11,13,23,26H,1-2,12,1
    4-17H2,(H,28,32)(H,27,29,
    30)/t23-/m1/s1;
    ISOCDPQFIXDIMS-HSZRJFAPSA-N    		 O=C(Nc1ccc(cc1)c2ccnc(Nc3ccc(cc3)N4CCOCC
    4)n2)[CH]5CCCN5; O=C(Nc1ccc(cc1)c2ccnc(N
    c3ccc(cc3)N4CCOCC4)n2)[C@H]5CCCN5; O=C(N
    c1ccc(cc1)c2nc(ncc2)Nc4ccc(N3CCOCC3)cc4)
    C5NCCC5; c1cc(ccc1c2ccnc(n2)Nc3ccc(cc3)N
    4CCOCC4)NC(=O)C5CCCN5; c1cc(ccc1c2ccnc(n
    2)Nc3ccc(cc3)N4CCOCC4)NC(=O)[C@H]5CCCN5    		 (2R)-N-[4-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
    31354
    O1A
    ZINC000000515009    		 1 C13 H19 N3 O InChI=1S/C13H19N3O/c1-11(
    17)14-12-3-5-13(6-4-12)16
    -9-7-15(2)8-10-16/h3-6H,7
    -10H2,1-2H3,(H,14,17);
    QAEVFGOUSCYAPU-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(cc1)N2CCN(CC2)C; N1(CCN(CC1
    )C)c2ccc(cc2)NC(C)=O; CN1CCN(CC1)c2ccc(N
    C(C)=O)cc2    		 N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
    31355
    O1B    		 2 C7 H17 N2 O8 P InChI=1S/C7H17N2O8P/c8-1-
    2-9-7(13)6(12)5(11)4(10)3
    -17-18(14,15)16/h4-6,10-1
    2H,1-3,8H2,(H,9,13)(H2,14
    ,15,16)/t4-,5-,6+/m1/s1;
    FUFPHFARIIPLRI-PBXRRBTRSA-N    		 NCCNC(=O)[C@@H](O)[C@H](O)[C@H](O)CO[P](
    O)(O)=O; C(CNC(=O)C(C(C(COP(=O)(O)O)O)O)
    O)N; NCCNC(=O)[CH](O)[CH](O)[CH](O)CO[P]
    (O)(O)=O; C(CNC(=O)[C@H]([C@@H]([C@@H](C
    OP(=O)(O)O)O)O)O)N    		 (2R,3R,4S)-5-((2-aminoethyl)amino)-2,3,4-trihydroxy-5-oxopentyl dihydrogen phosphate
    31356
    O1C
    CHEMBL212940
    ZINC000027104142    		 1 C30 H50 O4 InChI=1S/C30H50O4/c1-20(9
    -6-16-29(3,4)34)25-14-15-
    26-22(10-7-17-30(25,26)5)
    12-13-23-19-27(32)24(11-8
    -18-31)28(33)21(23)2/h12-
    13,20,24-28,31-34H,2,6-11
    ,14-19H2,1,3-5H3/b22-12+,
    23-13-/t20-,24+,25-,26+,2
    7-,28-,30-/m1/s1;
    QOVWEUHJARWCDV-RQSRSJTKSA-N    		 C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12
    C)=CC=C3C[CH](O)[CH](CCCO)[CH](O)C3=C; O
    C1CC(\C(=C)C(O)C1CCCO)=C\C=C2/CCCC3(C)C(
    C(C)CCCC(O)(C)C)CCC23; CC(CCCC(C)(C)O)C1
    CCC2C1(CCCC2=CC=C3CC(C(C(C3=C)O)CCCO)O)C
    ; C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@
    @]1(CCC/C2=C\C=C/3\C[C@H]([C@@H]([C@@H](
    C3=C)O)CCCO)O)C; C[C@H](CCCC(C)(C)O)[C@H
    ]1CC[C@H]2\C(CCC[C@]12C)=C\C=C/3C[C@@H](
    O)[C@H](CCCO)[C@H](O)C/3=C    		 2ALPHA-(3-HYDROXYPROPYL)-1ALPHA,25-DIHYDROXYVITAMIN D3;
    9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-(3-HYDROXYPROPYL)-,(1A,2A,3B,5Z,7E)
    31357
    O1D
    CHEMBL1642680
    ZINC000000119243    		 1 C13 H13 N O InChI=1S/C13H13NO/c14-12-
    7-4-8-13(9-12)15-10-11-5-
    2-1-3-6-11/h1-9H,10,14H2;
    IGPFOKFDBICQMC-UHFFFAOYSA-N    		 Nc1cccc(OCc2ccccc2)c1; c2(OCc1ccccc1)cc(
    N)ccc2; c1ccc(cc1)COc2cccc(c2)N    		 3-(benzyloxy)aniline
    31358
    O1E    		 2 C13 H14 N4 S InChI=1S/C13H14N4S/c1-2-1
    2-16-17-13(18-12)15-8-9-3
    -4-11-10(7-9)5-6-14-11/h3
    -7,14H,2,8H2,1H3,(H,15,17
    );
    UEBXWPXCTRZFCZ-UHFFFAOYSA-N    		 CCc1sc(NCc2ccc3[nH]ccc3c2)nn1; CCc1nnc(s
    1)NCc2ccc3c(c2)cc[nH]3    		 5-Ethyl-N-(1H-indol-5-ylmethyl)-1,3,4-thiadiazol-2-amine;
    5-ethyl-~{N}-(1~{H}-indol-5-ylmethyl)-1,3,4-thiadiazol-2-amine
    31359
    O1F    		 1 C12 H11 N O4 S2 InChI=1S/C12H11NO4S2/c1-1
    6-8-5-7(14)9(17-2)3-6(8)4
    -10-11(15)13-12(18)19-10/
    h3-5,14H,1-2H3,(H,13,15,1
    8)/b10-4-;
    UFTHKGPBVJJXLR-WMZJFQQLSA-N    		 COc1cc(c(cc1O)OC)C=C2C(=O)NC(=S)S2; COc1
    cc(c(cc1O)OC)/C=C\2/C(=O)NC(=S)S2; COc1c
    c(C=C2SC(=S)NC2=O)c(OC)cc1O; COc1cc(\C=C
    2/SC(=S)NC2=O)c(OC)cc1O    		 (5~{Z})-5-[(2,5-dimethoxy-4-oxidanyl-phenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
    31360
    O1G
    ZINC000098209310    		 12 C14 H22 N2 O13 P2 InChI=1S/C14H22N2O13P2/c1
    -6-11(17)8(7(2-15-6)4-27-
    30(21,22)23)3-16-10-12(18
    )9(5-28-31(24,25)26)29-14
    (20)13(10)19/h2-3,9-10,12
    -14,17-20H,4-5H2,1H3,(H2,
    21,22,23)(H2,24,25,26)/b1
    6-3+/t9-,10+,12-,13-,14+/
    m1/s1;
    QZSIYKBKRPMGJB-ZKLPQXMUSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)C=NC2C(C(OC(C2O
    )O)COP(=O)(O)O)O)O; Cc1c(c(c(cn1)COP(=O)
    (O)O)/C=N/[C@H]2[C@@H]([C@H](O[C@@H]([C@
    @H]2O)O)COP(=O)(O)O)O)O; Cc1ncc(CO[P](O)
    (O)=O)c(C=N[CH]2[CH](O)[CH](O)O[CH](CO[P
    ](O)(O)=O)[CH]2O)c1O; Cc1ncc(CO[P](O)(O)
    =O)c(C=N[C@@H]2[C@@H](O)[C@@H](O)O[C@H](
    CO[P](O)(O)=O)[C@H]2O)c1O; O=P(O)(O)OCc1
    cnc(c(O)c1/C=N/C2C(O)C(OC(O)C2O)COP(=O)(
    O)O)C    		 3-deoxy-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-6-O-phosphono-alpha-D-gluco pyranose;
    3-deoxy-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-6-O-phosphono-alpha-D-gluco se;
    3-deoxy-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-6-O-phosphono-D-glucose;
    3-deoxy-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-6-O-phosphono-glucose
    31361
    O1H
    CHEMBL4467828    		 2 C24 H15 Cl N8 InChI=1S/C24H15ClN8/c25-2
    0-9-18(22-7-8-28-32(22)14
    -16-3-1-15(12-26)2-4-16)1
    0-23-24(20)30-31-33(23)19
    -6-5-17-13-27-29-21(17)11
    -19/h1-11,13H,14H2,(H,27,
    29);
    WHTYOOSKWPNGMT-UHFFFAOYSA-N    		 Clc1cc(cc2n(nnc12)c3ccc4cn[nH]c4c3)c5ccn
    n5Cc6ccc(cc6)C#N; c1cc(ccc1Cn2c(ccn2)c3c
    c4c(c(c3)Cl)nnn4c5ccc6cn[nH]c6c5)C#N    		 4-[[5-[7-chloranyl-3-(1~{H}-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzenecarbonitrile
    31362
    O1I    		 1 C15 H15 Cl N2 O2 InChI=1S/C15H15ClN2O2/c1-
    10-5-6-17-8-14(10)18-15(2
    0)13(9-19)11-3-2-4-12(16)
    7-11/h2-8,13,19H,9H2,1H3,
    (H,18,20)/t13-/m1/s1;
    YUJIYWCEKJSKBQ-CYBMUJFWSA-N    		 O=C(Nc1cnccc1C)C(CO)c1cccc(Cl)c1; Cc1ccn
    cc1NC(=O)C(CO)c2cccc(c2)Cl; Cc1ccncc1NC(
    =O)[C@H](CO)c2cccc(c2)Cl; Cc1ccncc1NC(=O
    )[C@H](CO)c2cccc(Cl)c2; Cc1ccncc1NC(=O)[
    CH](CO)c2cccc(Cl)c2    		 (2S)-2-(3-chlorophenyl)-3-hydroxy-N-(4-methylpyridin-3-yl)propanamide
    31363
    O1J
    CHEMBL3247413
    ZINC000000396091    		 4 C9 H10 O3 InChI=1S/C9H10O3/c10-9(11
    )7-12-6-8-4-2-1-3-5-8/h1-
    5H,6-7H2,(H,10,11);
    GRZHHTYDZVRPIC-UHFFFAOYSA-N    		 OC(=O)COCc1ccccc1; c1ccc(cc1)COCC(=O)O;
    c1ccccc1COCC(=O)O    		 (benzyloxy)acetic acid
    31364
    O1K
    CHEMBL5191167    		 2 C10 H5 Cl2 N5 InChI=1S/C10H5Cl2N5/c11-6
    -3-14-10(12)16-9(6)17-2-1
    -7-8(17)4-13-5-15-7/h1-5H;
    MZVKJKCCHKCFTH-UHFFFAOYSA-N    		 Clc1ncc(Cl)c(n1)n2ccc3ncncc23; c1cn(c2c1
    ncnc2)c3c(cnc(n3)Cl)Cl; Clc1cnc(Cl)nc1n1
    ccc2ncncc21    		 (5M)-5-(2,5-dichloropyrimidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine
    31365
    O1L
    CHEMBL1587152
    ZINC000013122823    		 2 C21 H17 Cl2 N O2 InChI=1S/C21H17Cl2NO2/c22
    -17-10-9-16(19(23)13-17)1
    4-24-12-11-20(25)18(21(24
    )26)8-4-7-15-5-2-1-3-6-15
    /h1-7,9-13,25H,8,14H2/b7-
    4+;
    WFRAUCNBSDLATB-QPJJXVBHSA-N    		 Clc1ccc(CN2C=CC(O)=C(C/C=C/c3ccccc3)C2=O
    )c(Cl)c1; c1ccc(cc1)/C=C/CC2=C(C=CN(C2=O
    )Cc3ccc(cc3Cl)Cl)O; OC1=C(CC=Cc2ccccc2)C
    (=O)N(Cc3ccc(Cl)cc3Cl)C=C1; OC1=C(C\C=C\
    c2ccccc2)C(=O)N(Cc3ccc(Cl)cc3Cl)C=C1; c1
    ccc(cc1)C=CCC2=C(C=CN(C2=O)Cc3ccc(cc3Cl)
    Cl)O    		 1-[(2,4-dichlorophenyl)methyl]-4-hydroxy-3-[(2E)-3-phenylprop-2-en-1-yl]pyridin-2(1H)-one
    31366
    O1M
    ZINC000000386756    		 16 C11 H14 F N3 O InChI=1S/C11H14FN3O/c12-9
    -1-3-10(4-2-9)14-5-7-15(8
    -6-14)11(13)16/h1-4H,5-8H
    2,(H2,13,16);
    XARVCWHXIZRCGB-UHFFFAOYSA-N    		 N2(C(N)=O)CCN(c1ccc(cc1)F)CC2; c1cc(ccc1
    N2CCN(CC2)C(=O)N)F; NC(=O)N1CCN(CC1)c2cc
    c(F)cc2    		 4-(4-fluorophenyl)piperazine-1-carboxamide
    31367
    O1N    		 2 C19 H20 Cl2 N2 Os InChI=1S/C10H14.C9H10N2.2
    ClH.Os/c1-8(2)10-6-4-9(3)
    5-7-10;1-10-7-11(2)9-6-4-
    3-5-8(9)10;;;/h4-8H,1-3H3
    ;3-6H,1-2H3;2*1H;/q;;;;+2
    /p-2;
    HTBSTFDYMNQUHX-UHFFFAOYSA-L    		 CC(C)[C@@]12CC[C@@](C)(CC1)[Os]2(Cl)(Cl)
    c3n(C)c4ccccc4[n]3C; CC(C)C12[C]3[Os]145
    6([C]3C4([C]5[C]62)C)(C7=[N](c8ccccc8N7C
    )C)(Cl)Cl; CC(C)[C]12CC[C](C)(CC1)[Os]2(
    Cl)(Cl)c3n(C)c4ccccc4[n]3C    		 dichlorido(1,3-dimethylbenzimidazol-2-ylidene)(eta6-p-cymene)osmium(II)
    31368
    O1O    		 1 C21 H19 F3 N2 O7 S InChI=1S/C21H19F3N2O7S/c1
    -10-11(19(30)17-12(27)5-4
    -6-13(17)28)7-8-14(34(3,3
    2)33)18(10)26-16(29)9-15(
    21(22,23)24)25(2)20(26)31
    /h7-9,27H,4-6H2,1-3H3;
    NTLFNUWOCZJCOH-UHFFFAOYSA-N    		 Cc1c(ccc(c1N2C(=O)C=C(N(C2=O)C)C(F)(F)F)
    S(=O)(=O)C)C(=O)C3=C(CCCC3=O)O; CN1C(=O)
    N(C(=O)C=C1C(F)(F)F)c2c(C)c(ccc2[S](C)(=
    O)=O)C(=O)C3=C(O)CCCC3=O    		 1-methyl-3-[2-methyl-6-methylsulfonyl-3-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
    31369
    O1Q
    CHEMBL4592018    		 2 C23 H16 Cl N7 InChI=1S/C23H16ClN7/c1-14
    -3-2-4-17(9-14)30-21(7-8-
    26-30)16-10-19(24)23-22(1
    1-16)31(29-28-23)18-6-5-1
    5-13-25-27-20(15)12-18/h2
    -13H,1H3,(H,25,27);
    CSVTXOXVXICQEG-UHFFFAOYSA-N    		 Cc1cccc(c1)n2c(ccn2)c3cc4c(c(c3)Cl)nnn4c
    5ccc6cn[nH]c6c5; Cc1cccc(c1)n2nccc2c3cc(
    Cl)c4nnn(c5ccc6cn[nH]c6c5)c4c3    		 4-chloranyl-1-(1~{H}-indazol-6-yl)-6-[2-(3-methylphenyl)pyrazol-3-yl]benzotriazole
    31370
    O1R
    CHEMBL5184056    		 2 C12 H6 Cl N5 InChI=1S/C12H6ClN5/c13-11
    -2-1-8(5-14)12(17-11)18-4
    -3-9-10(18)6-15-7-16-9/h1
    -4,6-7H;
    AFZXKZNWMHCMPD-UHFFFAOYSA-N    		 c1cc(nc(c1C#N)n2ccc3c2cncn3)Cl; N#Cc1ccc
    (Cl)nc1n1ccc2ncncc21; Clc1ccc(C#N)c(n1)n
    2ccc3ncncc23    		 (2M)-6-chloro-2-(5H-pyrrolo[3,2-d]pyrimidin-5-yl)pyridine-3-carbonitrile
    31371
    O1S
    CHEMBL4083927    		 2 C15 H17 N5 O S InChI=1S/C15H17N5OS/c1-9-
    10(7-16-19-9)12-6-11-14(2
    2-12)15(21)18-13(17-11)8-
    20-4-2-3-5-20/h6-7H,2-5,8
    H2,1H3,(H,16,19)(H,17,18,
    21);
    MUYIKPWUBQUQAV-UHFFFAOYSA-N    		 Cc1c(cn[nH]1)c2cc3c(s2)C(=O)NC(=N3)CN4CC
    CC4; Cc1[nH]ncc1c2sc3C(=O)NC(=Nc3c2)CN4C
    CCC4; n1c(c(cn1)c2sc4c(c2)N=C(CN3CCCC3)N
    C4=O)C    		 6-(5-methyl-1H-pyrazol-4-yl)-2-[(pyrrolidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4(3H)-one
    31372
    O1T
    CHEMBL4761506    		 1 C20 H24 Cl F N4 O9 P2 InChI=1S/C20H24ClFN4O9P2/
    c1-10(11-2-4-12(22)5-3-11
    )24-14-6-16(21)25-19-13(1
    4)7-23-26(19)20-18(28)17(
    27)15(35-20)8-34-37(32,33
    )9-36(29,30)31/h2-7,10,15
    ,17-18,20,27-28H,8-9H2,1H
    3,(H,24,25)(H,32,33)(H2,2
    9,30,31)/t10-,15+,17+,18+
    ,20+/m0/s1;
    ZOJVDXWVVGFWSE-KCVUFLITSA-N    		 C[C@H](Nc1cc(Cl)nc2n(ncc12)[C@@H]3O[C@H]
    (CO[P](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]
    3O)c4ccc(F)cc4; C[CH](Nc1cc(Cl)nc2n(ncc1
    2)[CH]3O[CH](CO[P](O)(=O)C[P](O)(O)=O)[C
    H](O)[CH]3O)c4ccc(F)cc4; CC(c1ccc(cc1)F)
    Nc2cc(nc3c2cnn3C4C(C(C(O4)COP(=O)(CP(=O)
    (O)O)O)O)O)Cl; C[C@@H](c1ccc(cc1)F)Nc2cc
    (nc3c2cnn3[C@H]4[C@@H]([C@@H]([C@H](O4)C
    OP(=O)(CP(=O)(O)O)O)O)O)Cl    		 [[(2~{R},3~{S},4~{R},5~{R})-5-[6-chloranyl-4-[[(1~{S})-1-(4-fluorophenyl)ethyl]amino]pyrazolo[3,4-b]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
    31373
    O1U
    ZINC000100781326    		 8 C40 H54 O4 InChI=1S/C40H54O4/c1-28(1
    7-13-18-30(3)21-22-35-32(
    5)23-33(41)25-38(35,6)7)1
    5-11-12-16-29(2)19-14-20-
    31(4)36(43)24-37(44)40(10
    )27-34(42)26-39(40,8)9/h1
    1-20,24,33-34,41-43H,23,2
    5-27H2,1-10H3/b12-11+,17-
    13+,19-14+,28-15+,29-16+,
    30-18+,31-20+,36-24-/t33-
    ,34+,40+/m1/s1;
    WSLGBPCJDUQFND-BBPSKTQQSA-N    		 CC(=CC=CC=C(C)C=CC=C(C)C(O)=CC(=O)[C]1(C
    )C[CH](O)CC1(C)C)C=CC=C(C)C#CC2=C(C)C[CH
    ](O)CC2(C)C; CC(=C/C=C/C=C(C)/C=C/C=C(C)
    /C(O)=C/C(=O)[C@]1(C)C[C@@H](O)CC1(C)C)\
    C=C\C=C(C)\C#CC2=C(C)C[C@@H](O)CC2(C)C;
    CC1=C(C(CC(C1)O)(C)C)C#CC(=CC=CC(=CC=CC=
    C(C)C=CC=C(C)C(=CC(=O)C2(CC(CC2(C)C)O)C)
    O)C)C; CC1=C(C(C[C@@H](C1)O)(C)C)C#C/C(=
    C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C(=C/
    C(=O)[C@@]2(C[C@H](CC2(C)C)O)C)/O)/C)/C    		 (2~{Z},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E})-4,8,13,17-tetramethyl-3-oxidanyl-19-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]-1-[(1~{R},4~{S})-1,2,2-trimethyl-4-oxidanyl-cyclopentyl]nonadeca-2,4,6,8,10,12,14,16-octaen-18-yn-1-one;
    mytiloxanthin
    31374
    O1V
    CHEMBL4297644
    DB16330    		 4 C17 H19 N5 O S InChI=1S/C17H19N5OS/c1-9-
    11(8-18-21-9)14-7-12-15(2
    4-14)17(23)20-16(19-12)13
    -6-10-2-4-22(13)5-3-10/h7
    -8,10,13H,2-6H2,1H3,(H,18
    ,21)(H,19,20,23)/t13-/m0/
    s1;
    XGVXKJKTISMIOW-ZDUSSCGKSA-N    		 Cc1c(cn[nH]1)c2cc3c(s2)C(=O)NC(=N3)[C@@H
    ]4CC5CCN4CC5; Cc1[nH]ncc1c2sc3C(=O)NC(=N
    c3c2)[C@@H]4CC5CCN4CC5; Cc1c(cn[nH]1)c2c
    c3c(s2)C(=O)NC(=N3)C4CC5CCN4CC5; Cc1[nH]
    ncc1c2sc3C(=O)NC(=Nc3c2)[CH]4CC5CCN4CC5;
    n1c(c(cn1)c2sc3c(c2)N=C(NC3=O)C5CC4CCN5
    CC4)C    		 2-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)thieno[3,2-d]pyrimidin-4(3H)-one
    31375
    O1W
    CHEMBL3967609    		 1 C24 H33 N9 O2 InChI=1S/C24H33N9O2/c1-14
    (2)26-22-24-30-29-17(5)32
    (24)11-19(27-22)23-28-18-
    10-25-21(31-7-8-35-13-15(
    31)3)9-20(18)33(23)16(4)1
    2-34-6/h9-11,14-16H,7-8,1
    2-13H2,1-6H3,(H,26,27)/t1
    5-,16-/m0/s1;
    JZCZJRBLMNHFSU-HOTGVXAUSA-N    		 Cc1nnc2n1cc(nc2NC(C)C)c3nc4cnc(cc4n3C(C)
    COC)N5CCOCC5C; COC[CH](C)n1c2cc(ncc2nc1c
    3cn4c(C)nnc4c(NC(C)C)n3)N5CCOC[CH]5C; Cc
    1nnc2n1cc(nc2NC(C)C)c3nc4cnc(cc4n3[C@@H]
    (C)COC)N5CCOC[C@@H]5C; COC[C@H](C)n1c2cc
    (ncc2nc1c3cn4c(C)nnc4c(NC(C)C)n3)N5CCOC[
    C@@H]5C    		 6-[1-[(2~{S})-1-methoxypropan-2-yl]-6-[(3~{S})-3-methylmorpholin-4-yl]imidazo[4,5-c]pyridin-2-yl]-3-methyl-~{N}-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
    31376
    O1X    		 1 C10 H12 F2 N2 O2 InChI=1S/C10H12F2N2O2/c1-
    6-3-4-13-5-8(6)14-9(15)7(
    2)16-10(11)12/h3-5,7,10H,
    1-2H3,(H,14,15)/t7-/m0/s1;
    XVSORZZOZIKMAO-ZETCQYMHSA-N    		 Cc1ccncc1NC(=O)C(C)OC(F)F; O=C(Nc1cnccc1
    C)C(C)OC(F)F; C[CH](OC(F)F)C(=O)Nc1cnccc
    1C; C[C@H](OC(F)F)C(=O)Nc1cnccc1C; Cc1cc
    ncc1NC(=O)[C@H](C)OC(F)F    		 (2S)-2-(difluoromethoxy)-N-(4-methylpyridin-3-yl)propanamide
    31377
    O1Y    		 3 C22 H24 Cl2 N8 O5 InChI=1S/C22H24Cl2N8O5/c1
    -5-17(34)27-12-10-32(6-7-
    33)30-21(12)28-15-9-16(26
    -11-25-15)31(2)22(35)29-2
    0-18(23)13(36-3)8-14(37-4
    )19(20)24/h5,8-11,33H,1,6
    -7H2,2-4H3,(H,27,34)(H,29
    ,35)(H,25,26,28,30);
    HSSHOHYWEFZQKI-UHFFFAOYSA-N    		 CN(c1cc(ncn1)Nc2c(cn(n2)CCO)NC(=O)C=C)C(
    =O)Nc3c(c(cc(c3Cl)OC)OC)Cl; COc1cc(OC)c(
    Cl)c(NC(=O)N(C)c2cc(Nc3nn(CCO)cc3NC(=O)C
    =C)ncn2)c1Cl; c3(c(c(NC(N(c2cc(Nc1c(NC(/
    C=C)=O)cn(CCO)n1)ncn2)C)=O)c(Cl)c(c3)OC)
    Cl)OC    		 N-{3-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl](methyl)amino}pyrimidin-4-yl)amino]-1-(2-hydroxyethyl)-1H-pyrazol-4-yl}prop-2-enamide
    31378
    O1Z
    ZINC000095920920    		 1 C20 H21 N3 O S InChI=1S/C20H21N3OS/c21-1
    9-18(25-20(23-19)22-16-8-
    2-1-3-9-16)17(24)15-11-10
    -13-6-4-5-7-14(13)12-15/h
    4-7,10-12,16H,1-3,8-9,21H
    2,(H,22,23);
    SVWJDTLRFATPCQ-UHFFFAOYSA-N    		 O=C(c1sc(nc1N)NC2CCCCC2)c4cc3ccccc3cc4;
    c1ccc2cc(ccc2c1)C(=O)c3c(nc(s3)NC4CCCCC4
    )N; Nc1nc(NC2CCCCC2)sc1C(=O)c3ccc4ccccc4
    c3    		 [4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl](naphthalen-2-yl)methanone
    31379
    O2    		 0 O2 InChI=1/O2/c1-2;
    MYMOFIZGZYHOMD-UHFFFAOYAM    		 O=O OXYGEN MOLECULE
    31380
    O20
    CHEMBL5177043    		 1 C36 H46 Cl N3 O3 InChI=1S/C36H46ClN3O3/c1-
    23-9-8-10-30(37)29(23)22-
    39-16-13-25-19-26(11-12-2
    7(25)21-39)28-20-38-24(2)
    31(33(34(41)42)43-35(3,4)
    5)32(28)40-17-14-36(6,7)1
    5-18-40/h8-12,19-20,33H,1
    3-18,21-22H2,1-7H3,(H,41,
    42)/t33-/m0/s1;
    KETKYQCQNXUIQX-XIFFEERXSA-N    		 Cc1cccc(c1CN2CCc3cc(ccc3C2)c4cnc(c(c4N5C
    CC(CC5)(C)C)C(C(=O)O)OC(C)(C)C)C)Cl; Cc1
    cccc(Cl)c1CN2CCc3cc(ccc3C2)c4cnc(C)c([CH
    ](OC(C)(C)C)C(O)=O)c4N5CCC(C)(C)CC5; Cc1
    cccc(Cl)c1CN2CCc3cc(ccc3C2)c4cnc(C)c([C@
    H](OC(C)(C)C)C(O)=O)c4N5CCC(C)(C)CC5; Cc
    1cccc(c1CN2CCc3cc(ccc3C2)c4cnc(c(c4N5CCC
    (CC5)(C)C)[C@@H](C(=O)O)OC(C)(C)C)C)Cl;
    O=C(O)C(OC(C)(C)C)c1c(N2CCC(C)(C)CC2)c(c
    nc1C)c1ccc2CN(CCc2c1)Cc1c(C)cccc1Cl    		 (2S)-tert-butoxy[(5M)-5-{2-[(2-chloro-6-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-yl}-4-(4,4-dimethylpiperidin-1-yl)-2-methylpyridin-3-yl]acetic acid
    31381
    O21
    CHEMBL3980461    		 2 C30 H36 Cl2 N8 O4 InChI=1S/C30H36Cl2N8O4/c1
    -5-26(41)36-21-10-7-6-9-2
    0(21)35-24-18-25(34-19-33
    -24)40(12-8-11-39-15-13-3
    8(2)14-16-39)30(42)37-29-
    27(31)22(43-3)17-23(44-4)
    28(29)32/h5-7,9-10,17-19H
    ,1,8,11-16H2,2-4H3,(H,36,
    41)(H,37,42)(H,33,34,35);
    QBUHMHIIROCODG-UHFFFAOYSA-N    		 COc1cc(OC)c(Cl)c(NC(=O)N(CCCN2CCN(C)CC2)
    c3cc(Nc4ccccc4NC(=O)C=C)ncn3)c1Cl; C(CN1
    CCN(C)CC1)CN(C(Nc2c(c(OC)cc(c2Cl)OC)Cl)=
    O)c3ncnc(c3)Nc4ccccc4NC(=O)\C=C; CN1CCN(
    CC1)CCCN(c2cc(ncn2)Nc3ccccc3NC(=O)C=C)C(
    =O)Nc4c(c(cc(c4Cl)OC)OC)Cl    		 N-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl][3-(4-methylpiperazin-1-yl)propyl]amino}pyrimidin-4-yl)amino]phenyl}prop-2-enamide
    31382
    O22
    CHEMBL2089254
    ZINC000084689621    		 1 C15 H15 N5 O2 InChI=1S/C15H15N5O2/c1-2-
    22-15-11(8-16)12(17)7-13(
    20-15)19-10-5-3-9(4-6-10)
    14(18)21/h3-7H,2H2,1H3,(H
    2,18,21)(H3,17,19,20);
    JUNWGTQNFTURHK-UHFFFAOYSA-N    		 CCOc1c(c(cc(n1)Nc2ccc(cc2)C(=O)N)N)C#N;
    CCOc1nc(Nc2ccc(cc2)C(N)=O)cc(N)c1C#N; O=
    C(N)c1ccc(cc1)Nc2nc(OCC)c(C#N)c(c2)N    		 4-[(4-amino-5-cyano-6-ethoxypyridin-2-yl)amino]benzamide
    31383
    O23
    CHEMBL3410069
    ZINC000200237140    		 2 C21 H19 N5 O S InChI=1S/C21H19N5OS/c27-2
    1(25-16-7-8-16)15-5-3-14(
    4-6-15)18-13-24-20-19(22-
    9-10-26(18)20)23-12-17-2-
    1-11-28-17/h1-6,9-11,13,1
    6H,7-8,12H2,(H,22,23)(H,2
    5,27);
    YUHKXKGPLTYXSO-UHFFFAOYSA-N    		 c1cc(sc1)CNc2c3ncc(n3ccn2)c4ccc(cc4)C(=O
    )NC5CC5; O=C(NC1CC1)c2ccc(cc2)c3cnc4c(nc
    cn34)NCc5sccc5; O=C(NC1CC1)c2ccc(cc2)c3c
    nc4n3ccnc4NCc5sccc5    		 N-cyclopropyl-4-{8-[(thiophen-2-ylmethyl)amino]imidazo[1,2-a]pyrazin-3-yl}benzamide
    31384
    O25
    CHEMBL1234887
    ZINC000058650638    		 1 C18 H22 F3 N5 O2 S InChI=1S/C18H22F3N5O2S/c1
    -2-23-7-10-8-26(25-15(10)
    18(19,20)21)9-13(27)24-17
    -14(16(22)28)11-5-3-4-6-1
    2(11)29-17/h8,23H,2-7,9H2
    ,1H3,(H2,22,28)(H,24,27);
    MEANENDBNRVQSP-UHFFFAOYSA-N    		 FC(F)(F)c1nn(cc1CNCC)CC(=O)Nc2sc3c(c2C(=
    O)N)CCCC3; CCNCc1cn(nc1C(F)(F)F)CC(=O)Nc
    2c(c3c(s2)CCCC3)C(=O)N; CCNCc1cn(CC(=O)N
    c2sc3CCCCc3c2C(N)=O)nc1C(F)(F)F    		 2-[({4-[(ethylamino)methyl]-3-(trifluoromethyl)-1H-pyrazol-1-yl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
    31385
    O26
    CHEMBL1234888
    ZINC000058638862    		 1 C20 H29 N5 O2 S InChI=1S/C20H29N5O2S/c1-2
    0(2,3)17-12(9-22-4)10-25(
    24-17)11-15(26)23-19-16(1
    8(21)27)13-7-5-6-8-14(13)
    28-19/h10,22H,5-9,11H2,1-
    4H3,(H2,21,27)(H,23,26);
    ORJNBGRVTFLPLF-UHFFFAOYSA-N    		 O=C(c1c3c(sc1NC(=O)Cn2nc(c(c2)CNC)C(C)(C
    )C)CCCC3)N; CNCc1cn(CC(=O)Nc2sc3CCCCc3c2
    C(N)=O)nc1C(C)(C)C; CC(C)(C)c1c(cn(n1)CC
    (=O)Nc2c(c3c(s2)CCCC3)C(=O)N)CNC    		 2-[({3-tert-butyl-4-[(methylamino)methyl]-1H-pyrazol-1-yl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
    31386
    O27
    CHEMBL1234889
    ZINC000058660649    		 1 C23 H28 F3 N5 O2 S InChI=1S/C23H28F3N5O2S/c2
    4-23(25,26)20-14-5-1-3-7-
    16(14)31(30-20)12-18(32)2
    9-22-19(15-6-2-4-8-17(15)
    34-22)21(33)28-13-9-10-27
    -11-13/h13,27H,1-12H2,(H,
    28,33)(H,29,32)/t13-/m1/s
    1;
    CFYCEUGQUDABFL-CYBMUJFWSA-N    		 C1CCc2c(c(nn2CC(=O)Nc3c(c4c(s3)CCCC4)C(=
    O)NC5CCNC5)C(F)(F)F)C1; C1CCc2c(c(nn2CC(
    =O)Nc3c(c4c(s3)CCCC4)C(=O)N[C@@H]5CCNC5)
    C(F)(F)F)C1; FC(F)(F)c1nn(c2c1CCCC2)CC(=
    O)Nc3sc5c(c3C(=O)NC4CCNC4)CCCC5; FC(F)(F
    )c1nn(CC(=O)Nc2sc3CCCCc3c2C(=O)N[CH]4CCN
    C4)c5CCCCc15; FC(F)(F)c1nn(CC(=O)Nc2sc3C
    CCCc3c2C(=O)N[C@@H]4CCNC4)c5CCCCc15    		 N-[(3R)-pyrrolidin-3-yl]-2-({[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
    31387
    O28
    CHEMBL1234890
    ZINC000000869801    		 1 C19 H21 F3 N4 O2 S InChI=1S/C19H21F3N4O2S/c2
    0-19(21,22)16-10-5-1-3-7-
    12(10)26(25-16)9-14(27)24
    -18-15(17(23)28)11-6-2-4-
    8-13(11)29-18/h1-9H2,(H2,
    23,28)(H,24,27);
    HEUYOAFFVFTPOW-UHFFFAOYSA-N    		 C1CCc2c(c(nn2CC(=O)Nc3c(c4c(s3)CCCC4)C(=
    O)N)C(F)(F)F)C1; FC(F)(F)c1nn(c2c1CCCC2)
    CC(=O)Nc3sc4c(c3C(=O)N)CCCC4; NC(=O)c1c(
    NC(=O)Cn2nc(c3CCCCc23)C(F)(F)F)sc4CCCCc1
    4    		 2-({[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
    31388
    O29
    CHEMBL1234891
    ZINC000058660788    		 1 C23 H30 F3 N5 O2 S InChI=1S/C23H30F3N5O2S/c1
    -30(2)12-11-27-21(33)19-1
    5-8-4-6-10-17(15)34-22(19
    )28-18(32)13-31-16-9-5-3-
    7-14(16)20(29-31)23(24,25
    )26/h3-13H2,1-2H3,(H,27,3
    3)(H,28,32);
    UXUSFGHVYPKOKQ-UHFFFAOYSA-N    		 CN(C)CCNC(=O)c1c(NC(=O)Cn2nc(c3CCCCc23)C
    (F)(F)F)sc4CCCCc14; FC(F)(F)c1nn(c2c1CCC
    C2)CC(=O)Nc3sc4c(c3C(=O)NCCN(C)C)CCCC4;
    CN(C)CCNC(=O)c1c2c(sc1NC(=O)Cn3c4c(c(n3)
    C(F)(F)F)CCCC4)CCCC2    		 N-[2-(dimethylamino)ethyl]-2-({[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
    31389
    O2A
    CHEMBL4576940
    ZINC000076189815    		 17 C10 H10 N2 O InChI=1S/C10H10N2O/c1-11-
    10(13)8-4-2-3-7-5-6-12-9(
    7)8/h2-6,12H,1H3,(H,11,13
    );
    OKVUYVXDTGOYRU-UHFFFAOYSA-N    		 CNC(=O)c1cccc2cc[nH]c12; CNC(=O)c1cccc2c
    1[nH]cc2; N(C(c2cccc1ccnc12)=O)C    		 N-methyl-1H-indole-7-carboxamide
    31390
    O2B
    CHEMBL3959056    		 4 C28 H33 N9 O InChI=1S/C28H33N9O/c1-17(
    2)30-26-28-34-33-20(5)36(
    28)15-23(31-26)27-32-22-1
    4-29-25(35-11-12-38-16-18
    (35)3)13-24(22)37(27)19(4
    )21-9-7-6-8-10-21/h6-10,1
    3-15,17-19H,11-12,16H2,1-
    5H3,(H,30,31)/t18-,19-/m0
    /s1;
    PPMNCASBGOVBMV-OALUTQOASA-N    		 Cc1nnc2n1cc(nc2NC(C)C)c3nc4cnc(cc4n3[C@@
    H](C)c5ccccc5)N6CCOC[C@@H]6C; CC(C)Nc1nc
    (cn2c(C)nnc12)c3nc4cnc(cc4n3[CH](C)c5ccc
    cc5)N6CCOC[CH]6C; CC(C)Nc1nc(cn2c(C)nnc1
    2)c3nc4cnc(cc4n3[C@@H](C)c5ccccc5)N6CCOC
    [C@@H]6C; Cc1nnc2n1cc(nc2NC(C)C)c3nc4cnc
    (cc4n3C(C)c5ccccc5)N6CCOCC6C    		 3-methyl-6-[6-[(3~{S})-3-methylmorpholin-4-yl]-1-[(1~{S})-1-phenylethyl]imidazo[4,5-c]pyridin-2-yl]-~{N}-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
    31391
    O2C
    ZINC000031544446    		 0 C9 H14 N3 O7 P InChI=1S/C9H14N3O7P/c10-7
    -1-2-12(9(14)11-7)8-6(13)
    3-5(19-8)4-18-20(15,16)17
    /h1-2,5-6,8,13H,3-4H2,(H2
    ,10,11,14)(H2,15,16,17)/t
    5-,6+,8+/m0/s1;
    SCVBZIYRQRHLNC-SHYZEUOFSA-N    		 O=C1N=C(N)C=CN1C2OC(CC2O)COP(=O)(O)O; C1
    [C@H](O[C@H]([C@@H]1O)N2C=CC(=NC2=O)N)CO
    P(=O)(O)O; NC1=NC(=O)N(C=C1)[CH]2O[CH](C
    O[P](O)(O)=O)C[CH]2O; C1C(OC(C1O)N2C=CC(
    =NC2=O)N)COP(=O)(O)O; NC1=NC(=O)N(C=C1)[
    C@@H]2O[C@H](CO[P](O)(O)=O)C[C@H]2O    		 3'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
    31392
    O2D
    ZINC000000859043    		 2 C10 H16 N4 O InChI=1S/C10H16N4O/c15-10
    (13-14-7-11-12-8-14)6-9-4
    -2-1-3-5-9/h7-9H,1-6H2,(H
    ,13,15);
    AOBWCUAFPHIXSM-UHFFFAOYSA-N    		 N(C(CC1CCCCC1)=O)n2cnnc2; c1nncn1NC(=O)C
    C2CCCCC2; O=C(CC1CCCCC1)Nn2cnnc2    		 2-cyclohexyl-N-(4H-1,2,4-triazol-4-yl)acetamide
    31393
    O2E    		 0 C25 H32 N4 O9 S InChI=1S/C25H32N4O9S/c1-1
    1-19(18(12(2)31)25(37)38-
    10-14(26)9-30)29-20(24(35
    )36)21(11)39-16-7-17(27-8
    -16)22(32)28-15-5-3-4-13(
    6-15)23(33)34/h3-6,9,11-1
    2,14,16-19,21,27,31H,7-8,
    10,26H2,1-2H3,(H,28,32)(H
    ,33,34)(H,35,36)/t11-,12-
    ,14+,16+,17+,18-,19-,21+/
    m1/s1;
    PARUKYQAUVQKHU-OKSCULGPSA-N    		 C[C@@H](O)[C@H]([C@@H]1N=C([C@@H](S[C@@H
    ]2CN[C@@H](C2)C(=O)Nc3cccc(c3)C(O)=O)[C@
    @H]1C)C(O)=O)C(=O)OC[C@@H](N)C=O; C[C@@H
    ]1[C@@H](N=C(C1S[C@H]2C[C@H](NC2)C(=O)Nc
    3cccc(c3)C(=O)O)C(=O)O)[C@@H]([C@@H](C)O
    )C(=O)OC[C@H](C=O)N; CC1C(C(=NC1C(C(C)O)
    C(=O)OCC(C=O)N)C(=O)O)SC2CC(NC2)C(=O)Nc3
    cccc(c3)C(=O)O; C[CH](O)[CH]([CH]1N=C([C
    H](S[CH]2CN[CH](C2)C(=O)Nc3cccc(c3)C(O)=
    O)[CH]1C)C(O)=O)C(=O)OC[CH](N)C=O    		 (2~{S},3~{R})-2-[(2~{S},3~{R})-1-[(2~{R})-2-azanyl-3-oxidanylidene-propoxy]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-4-[(3~{S},5~{S})-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid
    31394
    O2F    		 2 C17 H27 N3 O5 S InChI=1S/C17H27N3O5S/c1-8
    -13(11(7-21)9(2)22)19-14(
    17(24)25)15(8)26-10-5-12(
    18-6-10)16(23)20(3)4/h7-1
    3,15,18,22H,5-6H2,1-4H3,(
    H,24,25)/t8-,9-,10+,11-,1
    2+,13-,15-/m1/s1;
    UUIYVKJXUXGPKB-UUDPXGIYSA-N    		 CC1C(C(=NC1C(C=O)C(C)O)C(=O)O)SC2CC(NC2)
    C(=O)N(C)C; C[C@H]1[C@H](C(=N[C@H]1[C@H]
    (C=O)[C@@H](C)O)C(=O)O)S[C@H]2C[C@H](NC2
    )C(=O)N(C)C; C[C@@H](O)[C@@H](C=O)[C@@H]
    1N=C([C@H](S[C@@H]2CN[C@@H](C2)C(=O)N(C)
    C)[C@@H]1C)C(O)=O; C[CH](O)[CH](C=O)[CH]
    1N=C([CH](S[CH]2CN[CH](C2)C(=O)N(C)C)[CH
    ]1C)C(O)=O    		 (2S,3R,4R)-4-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-3-methyl-2-[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2H-pyrrole-5-carboxylic acid;
    Meropenem, bound form
    31395
    O2G
    ZINC000058650640    		 0 C12 H18 N5 O7 P InChI=1S/C12H18N5O7P/c1-1
    6(2)12-14-10-9(11(19)15-1
    2)13-5-17(10)8-3-6(18)7(2
    4-8)4-23-25(20,21)22/h5-8
    ,18H,3-4H2,1-2H3,(H,14,15
    ,19)(H2,20,21,22)/t6-,7+,
    8+/m0/s1;
    CAVFKMBOCISJHQ-XLPZGREQSA-N    		 CN(C)C1=Nc2c(ncn2[C@H]3C[C@@H]([C@H](O3)
    COP(=O)(O)O)O)C(=O)N1; CN(C)C1=Nc2n(cnc2
    C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O
    )=O)O3; O=C1c2ncn(c2N=C(N(C)C)N1)C3OC(C(
    O)C3)COP(=O)(O)O; CN(C)C1=Nc2c(ncn2C3CC(
    C(O3)COP(=O)(O)O)O)C(=O)N1; CN(C)C1=Nc2n
    (cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(
    O)=O)O3    		 2'-DEOXY-N,N-DIMETHYL-5'-O-[OXIDO(OXO)PHOSPHONIO]GUANOSINE
    31396
    O2H    		 2 C31 H32 N4 O5 InChI=1S/C31H32N4O5/c1-6-
    7-30-35-24-11-8-19(14-23(
    24)31(2,3)40-30)34-29(36)
    17-26-28(38-5)16-21(18-33
    -26)39-27-12-13-32-25-15-
    20(37-4)9-10-22(25)27/h8-
    16,18H,6-7,17H2,1-5H3,(H,
    34,36);
    WBUHTZNBWYBTSN-UHFFFAOYSA-N    		 CCCC1=Nc2ccc(NC(=O)Cc3ncc(Oc4ccnc5cc(OC)
    ccc45)cc3OC)cc2C(C)(C)O1; CCCC1=Nc2ccc(c
    c2C(O1)(C)C)NC(=O)Cc3c(cc(cn3)Oc4ccnc5c4
    ccc(c5)OC)OC    		 ~{N}-(4,4-dimethyl-2-propyl-3,1-benzoxazin-6-yl)-2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanamide
    31397
    O2I    		 0 C20 H13 F2 N3 O2 InChI=1S/C20H13F2N3O2/c1-
    25-18(7-6-12-2-4-13(11-23
    )5-3-12)24-17(20(25)27)10
    -14-8-15(21)19(26)16(22)9
    -14/h2-10,26H,1H3/b7-6+,1
    7-10-;
    LESKMMBFOZYPDE-SVHBSCFYSA-N    		 CN1C(=NC(=Cc2cc(c(c(c2)F)O)F)C1=O)C=Cc3c
    cc(cc3)C#N; CN1C(=N/C(=C\c2cc(c(c(c2)F)O
    )F)/C1=O)/C=C/c3ccc(cc3)C#N; CN1C(=O)C(=
    Cc2cc(F)c(O)c(F)c2)N=C1C=Cc3ccc(cc3)C#N;
    CN1C(=O)/C(=C/c2cc(F)c(O)c(F)c2)N=C1/C=
    C/c3ccc(cc3)C#N    		 4-[(~{E})-2-[(4~{Z})-4-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]methylidene]-1-methyl-5-oxidanylidene-imidazol-2-yl]ethenyl]benzenecarbonitrile
    31398
    O2J
    ZINC000078343210    		 1 C11 H16 N2 O2 InChI=1S/C11H16N2O2/c1-14
    -9-10-8-13(6-7-15-10)11-4
    -2-3-5-12-11/h2-5,10H,6-9
    H2,1H3/t10-/m1/s1;
    QTYSPYFVCIFIBZ-SNVBAGLBSA-N    		 COC[C@H]1CN(CCO1)c2ccccn2; N2(c1ccccn1)C
    COC(C2)COC; COCC1CN(CCO1)c2ccccn2; COC[C
    H]1CN(CCO1)c2ccccn2    		 (2R)-2-(methoxymethyl)-4-(pyridin-2-yl)morpholine
    31399
    O2K    		 2 C29 H30 N4 O5 InChI=1S/C29H30N4O5/c1-5-
    28(34)32-16-19-10-18(2)11
    -20(12-19)33-29(35)15-25-
    27(37-4)14-22(17-31-25)38
    -26-8-9-30-24-13-21(36-3)
    6-7-23(24)26/h6-14,17H,5,
    15-16H2,1-4H3,(H,32,34)(H
    ,33,35);
    MXZGKLMWAXAYIG-UHFFFAOYSA-N    		 CCC(=O)NCc1cc(cc(c1)NC(=O)Cc2c(cc(cn2)Oc
    3ccnc4c3ccc(c4)OC)OC)C; CCC(=O)NCc1cc(C)
    cc(NC(=O)Cc2ncc(Oc3ccnc4cc(OC)ccc34)cc2O
    C)c1    		 ~{N}-[[3-[2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanoylamino]-5-methyl-phenyl]methyl]propanamide
    31400
    O2L
    CHEMBL5177475    		 1 C17 H16 F4 N2 O4 S InChI=1S/C17H16F4N2O4S/c1
    -9(2)23(8-10-3-5-11(6-4-1
    0)17(24)22-25)28(26,27)13
    -7-12(18)14(19)16(21)15(1
    3)20/h3-7,9,25H,8H2,1-2H3
    ,(H,22,24);
    SJWJGLIJTRUXIZ-UHFFFAOYSA-N    		 CC(C)N(Cc1ccc(cc1)C(=O)NO)[S](=O)(=O)c2c
    c(F)c(F)c(F)c2F; Fc1c(F)c(F)c(F)cc1S(=O)
    (=O)N(Cc1ccc(cc1)C(=O)NO)C(C)C; CC(C)N(C
    c1ccc(cc1)C(=O)NO)S(=O)(=O)c2cc(c(c(c2F)
    F)F)F    		 N-hydroxy-4-{[(propan-2-yl)(2,3,4,5-tetrafluorobenzene-1-sulfonyl)amino]methyl}benzamide
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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