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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 show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    19201 E87 3 C44 H85 N O6 S InChI=1S/C44H85NO6S/c1-4-
    7-10-13-16-18-20-22-25-28
    -31-34-43(48)50-37-41(51-
    44(49)35-32-29-26-23-21-1
    9-17-14-11-8-5-2)39-52-38
    -40(36-46)45-42(47)33-30-
    27-24-15-12-9-6-3/h40-41,
    46H,4-39H2,1-3H3,(H,45,47
    )/t40-,41-/m1/s1;
    XFKPIMKYVGTUPF-GYOJGHLZSA-N    		 C(CCCCCCCC)C(NC(CO)CSCC(OC(CCCCCCCCCCCCC
    )=O)COC(=O)CCCCCCCCCCCCC)=O; CCCCCCCCCCC
    CCC(=O)OCC(CSCC(CO)NC(=O)CCCCCCCCC)OC(=O
    )CCCCCCCCCCCCC; CCCCCCCCCCCCCC(=O)OC[CH]
    (CSC[CH](CO)NC(=O)CCCCCCCCC)OC(=O)CCCCCC
    CCCCCCC; CCCCCCCCCCCCCC(=O)OC[C@H](CSC[C
    @@H](CO)NC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCC
    CCC    		 (2R)-3-{[(2R)-2-(decanoylamino)-3-hydroxypropyl]sulfanyl}propane-1,2-diyl ditetradecanoate
    19202 E88
    CHEMBL4169870    		 1 C20 H23 N5 O2 InChI=1S/C20H23N5O2/c1-12
    (2)17(19(26)27)24-20-23-1
    6-9-4-3-8-15(16)18(25-20)
    22-14-7-5-6-13(10-14)11-2
    1/h3-10,12,17H,11,21H2,1-
    2H3,(H,26,27)(H2,22,23,24
    ,25)/t17-/m0/s1;
    SBAJWMCMBZQORT-KRWDZBQOSA-N    		 CC(C)[C@@H](C(=O)O)Nc1nc2ccccc2c(n1)Nc3c
    ccc(c3)CN; CC(C)[CH](Nc1nc(Nc2cccc(CN)c2
    )c3ccccc3n1)C(O)=O; CC(C)C(C(=O)O)Nc1nc2
    ccccc2c(n1)Nc3cccc(c3)CN; CC(C)[C@H](Nc1
    nc(Nc2cccc(CN)c2)c3ccccc3n1)C(O)=O    		 (2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]-3-methyl-butanoic acid
    19203 E89
    CHEMBL487739
    DB07704
    ZINC000016051688    		 3 C18 H17 N5 O2 InChI=1S/C18H17N5O2/c1-25
    -11-5-2-10(3-6-11)4-7-12-
    15-13(17(24)23-18(19)22-1
    5)8-14-16(12)21-9-20-14/h
    2-3,5-6,8-9H,4,7H2,1H3,(H
    ,20,21)(H3,19,22,23,24);
    UKRVQKUVWNDGMN-UHFFFAOYSA-N    		 COc1ccc(CCc2c3nc[nH]c3cc4C(=O)NC(=Nc24)N
    )cc1; O=C1NC(=Nc3c1cc2c(ncn2)c3CCc4ccc(O
    C)cc4)N; COc1ccc(cc1)CCc2c3c(cc4c2N=C(NC
    4=O)N)[nH]cn3    		 6-AMINO-4-[2-(4-METHOXYPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE
    19204 E8B
    CHEMBL4170258    		 3 C18 H22 N2 O InChI=1S/C18H22N2O/c1-13(
    2)9-18(21)20-17-8-4-7-16(
    11-17)15-6-3-5-14(10-15)1
    2-19/h3-8,10-11,13H,9,12,
    19H2,1-2H3,(H,20,21);
    ZTMBFIOZACRTLO-UHFFFAOYSA-N    		 CC(C)CC(=O)Nc1cccc(c1)c2cccc(c2)CN; CC(C
    )CC(=O)Nc1cccc(c1)c2cccc(CN)c2    		 ~{N}-[3-[3-(aminomethyl)phenyl]phenyl]-3-methyl-butanamide
    19205 E8C 1 C14 H19 F2 N3 O3 InChI=1S/C14H19F2N3O3/c1-
    8(2)5-12(13(20)19-22)18-1
    4(21)17-7-9-3-4-10(15)6-1
    1(9)16/h3-4,6,8,12,22H,5,
    7H2,1-2H3,(H,19,20)(H2,17
    ,18,21)/t12-/m1/s1;
    IJLRZCJOVWWKMB-GFCCVEGCSA-N    		 CC(C)C[CH](NC(=O)NCc1ccc(F)cc1F)C(=O)NO;
    CC(C)C[C@@H](NC(=O)NCc1ccc(F)cc1F)C(=O)
    NO; CC(C)CC(C(=O)NO)NC(=O)NCc1ccc(cc1F)F
    ; CC(C)C[C@H](C(=O)NO)NC(=O)NCc1ccc(cc1F
    )F    		 (2R)-2-[[2,4-bis(fluoranyl)phenyl]methylcarbamoylamino]-4-methyl-N-oxidanyl-pentanamide
    19206 E8D 3 C18 H13 F2 N5 O2 InChI=1S/C18H13F2N5O2/c19
    -12-6-10(7-13(20)16(12)27
    )22-18-21-8-14-17(24-18)2
    5(9-15(26)23-14)11-4-2-1-
    3-5-11/h1-8,27H,9H2,(H,23
    ,26)(H,21,22,24);
    LGIWSHCSALMSPR-UHFFFAOYSA-N    		 c23cnc(Nc1cc(c(c(c1)F)O)F)nc2N(CC(N3)=O)
    c4ccccc4; c1ccc(cc1)N2CC(=O)Nc3c2nc(nc3)
    Nc4cc(c(c(c4)F)O)F; Oc1c(F)cc(Nc2ncc3NC(
    =O)CN(c4ccccc4)c3n2)cc1F    		 2-[(3,5-difluoro-4-hydroxyphenyl)amino]-8-phenyl-7,8-dihydropteridin-6(5H)-one
    19207 E8E 3 C30 H38 N4 O5 InChI=1S/C30H38N4O5/c1-20
    (2)17-25(33-26(35)14-13-2
    1-9-5-3-6-10-21)29(38)34-
    24(18-23-15-16-31-28(23)3
    7)27(36)30(39)32-19-22-11
    -7-4-8-12-22/h3-14,20,23-
    25,27,36H,15-19H2,1-2H3,(
    H,31,37)(H,32,39)(H,33,35
    )(H,34,38)/b14-13+/t23-,2
    4-,25-,27+/m0/s1;
    VGTVWUUFUCDHSP-BXCMFHCISA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)[C@H](C(=O)NCc2ccccc2)O)NC(=O)/C=C/c3c
    cccc3; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(C(=O
    )NCc2ccccc2)O)NC(=O)C=Cc3ccccc3; CC(C)C[
    CH](NC(=O)C=Cc1ccccc1)C(=O)N[CH](C[CH]2C
    CNC2=O)[CH](O)C(=O)NCc3ccccc3; CC(C)C[C@
    H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](C[C@
    @H]2CCNC2=O)[C@@H](O)C(=O)NCc3ccccc3    		 (2~{S})-4-methyl-~{N}-[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pentanamide
    19208 E8F
    CHEMBL3765592
    ZINC000653795267    		 1 C16 H25 N3 O3 InChI=1S/C16H25N3O3/c1-10
    (2)7-14(15(20)19-22)18-16
    (21)17-9-13-6-5-11(3)12(4
    )8-13/h5-6,8,10,14,22H,7,
    9H2,1-4H3,(H,19,20)(H2,17
    ,18,21)/t14-/m0/s1;
    OPDKYCNMBLFHGN-AWEZNQCLSA-N    		 CC(C)C[CH](NC(=O)NCc1ccc(C)c(C)c1)C(=O)N
    O; Cc1ccc(cc1C)CNC(=O)NC(CC(C)C)C(=O)NO;
    Cc1ccc(cc1C)CNC(=O)N[C@@H](CC(C)C)C(=O)
    NO; CC(C)C[C@H](NC(=O)NCc1ccc(C)c(C)c1)C
    (=O)NO    		 (2S)-2-[(3,4-dimethylphenyl)methylcarbamoylamino]-4-methyl-N-oxidanyl-pentanamide
    19209 E8G
    CHEMBL3763918
    ZINC000653810030    		 1 C16 H25 N3 O3 InChI=1S/C16H25N3O3/c1-10
    (2)8-14(15(20)19-22)18-16
    (21)17-9-13-7-5-6-11(3)12
    (13)4/h5-7,10,14,22H,8-9H
    2,1-4H3,(H,19,20)(H2,17,1
    8,21)/t14-/m0/s1;
    OHCMBYBSFAJCOD-AWEZNQCLSA-N    		 CC(C)C[CH](NC(=O)NCc1cccc(C)c1C)C(=O)NO;
    Cc1cccc(c1C)CNC(=O)NC(CC(C)C)C(=O)NO; C
    c1cccc(c1C)CNC(=O)N[C@@H](CC(C)C)C(=O)NO
    ; CC(C)C[C@H](NC(=O)NCc1cccc(C)c1C)C(=O)
    NO    		 (2S)-2-[(2,3-dimethylphenyl)methylcarbamoylamino]-4-methyl-N-oxidanyl-pentanamide
    19210 E8H
    CHEMBL4566742    		 6 C27 H32 N4 O6 InChI=1S/C27H32N4O6/c1-36
    -21-8-7-17(15-22(21)37-2)
    26-19-5-3-4-6-20(19)27(35
    )31(28-26)18-11-13-29(14-
    12-18)25(34)16-30-23(32)9
    -10-24(30)33/h3-4,7-8,15,
    18-20H,5-6,9-14,16H2,1-2H
    3/t19-,20+/m0/s1;
    BLRZNXZBGGTDMQ-VQTJNVASSA-N    		 COc1ccc(cc1OC)C2=NN(C3CCN(CC3)C(=O)CN4C(
    =O)CCC4=O)C(=O)[CH]5CC=CC[CH]25; COc1ccc
    (cc1OC)C2=NN(C3CCN(CC3)C(=O)CN4C(=O)CCC4
    =O)C(=O)[C@@H]5CC=CC[C@H]25; COc1ccc(cc1
    OC)C2=NN(C(=O)[C@H]3[C@@H]2CC=CC3)C4CCN(
    CC4)C(=O)CN5C(=O)CCC5=O; COc1ccc(cc1OC)C
    2=NN(C(=O)C3C2CC=CC3)C4CCN(CC4)C(=O)CN5C
    (=O)CCC5=O    		 1-(2-{4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-1,2,4a,5,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl}-2-oxoethyl)pyrrolidine-2,5-dione
    19211 E8I
    CHEMBL5196142    		 1 C23 H22 N6 O4 InChI=1S/C23H22N6O4/c24-2
    2-28-19-17(12-13-25-19)20
    (29-22)33-16-9-7-15(8-10-
    16)26-23(32)27-18(21(30)3
    1)11-6-14-4-2-1-3-5-14/h1
    -5,7-10,12-13,18H,6,11H2,
    (H,30,31)(H2,26,27,32)(H3
    ,24,25,28,29)/t18-/m0/s1;
    PCOWASOBSDEANU-SFHVURJKSA-N    		 Nc1nc2[nH]ccc2c(Oc3ccc(NC(=O)N[C@@H](CCc
    4ccccc4)C(O)=O)cc3)n1; Nc1nc2[nH]ccc2c(O
    c3ccc(NC(=O)N[CH](CCc4ccccc4)C(O)=O)cc3)
    n1; O=C(O)C(CCc1ccccc1)NC(=O)Nc1ccc(cc1)
    Oc1nc(N)nc2[NH]ccc21; c1ccc(cc1)CCC(C(=O
    )O)NC(=O)Nc2ccc(cc2)Oc3c4cc[nH]c4nc(n3)N
    ; c1ccc(cc1)CC[C@@H](C(=O)O)NC(=O)Nc2ccc
    (cc2)Oc3c4cc[nH]c4nc(n3)N    		 (2S)-2-[({4-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}carbamoyl)amino]-4-phenylbutanoic acid
    19212 E8J 1 C21 H31 N5 O5 InChI=1S/C21H31N5O5/c1-3-
    4-5-6-14(12-16(27)25-30)2
    1(29)26-15-8-7-13(11-15)1
    7(26)19(28)24-18-20(31-2)
    23-10-9-22-18/h9-10,13-15
    ,17,30H,3-8,11-12H2,1-2H3
    ,(H,25,27)(H,22,24,28)/t1
    3-,14+,15+,17-/m0/s1;
    JIGFOUXSTZPRRF-HWMZRRJGSA-N    		 C(CC(NO)=O)(C(=O)N2C1CCC(C1)C2C(=O)Nc3nc
    cnc3OC)CCCCC; CCCCC[C@H](CC(=O)NO)C(=O)N
    1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)Nc3nccnc3
    OC; CCCCC[C@H](CC(=O)NO)C(=O)N1[C@@H]2CC
    [C@@H](C2)[C@H]1C(=O)Nc3c(nccn3)OC; CCCC
    CC(CC(=O)NO)C(=O)N1C2CCC(C2)C1C(=O)Nc3c(
    nccn3)OC; CCCCC[CH](CC(=O)NO)C(=O)N1[CH]
    2CC[CH](C2)[CH]1C(=O)Nc3nccnc3OC    		 (1R,3S,4S)-2-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl}-N-(3-methoxypyrazin-2-yl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
    19213 E8K 1 C23 H27 N3 O4 S InChI=1S/C23H27N3O4S/c27-
    23(21-16-24-22-9-5-4-8-20
    (21)22)30-17-18-10-13-26(
    14-11-18)15-12-25-31(28,2
    9)19-6-2-1-3-7-19/h1-9,16
    ,18,24-25H,10-15,17H2;
    IAUOQYCDFSEWNE-UHFFFAOYSA-N    		 O=C(OCC1CCN(CCN[S](=O)(=O)c2ccccc2)CC1)c
    3c[nH]c4ccccc34; c1ccc(cc1)S(=O)(=O)NCCN
    2CCC(CC2)COC(=O)c3c[nH]c4c3cccc4    		 [1-[2-(phenylsulfonylamino)ethyl]piperidin-4-yl]methyl 1~{H}-indole-3-carboxylate
    19214 E8L 1 C20 H26 N2 O4 InChI=1S/C20H26N2O4/c1-5-
    22(19-9-6-15(13-21-19)20(
    23)24)16-7-8-17(14(2)3)18
    (12-16)26-11-10-25-4/h6-9
    ,12-14H,5,10-11H2,1-4H3,(
    H,23,24);
    VVNCNFPVMMKHFN-UHFFFAOYSA-N    		 CCN(c1ccc(c(c1)OCCOC)C(C)C)c2ccc(cn2)C(=
    O)O; CCN(c1ccc(C(C)C)c(OCCOC)c1)c2ccc(cn
    2)C(O)=O    		 6-[ethyl-[3-(2-methoxyethoxy)-4-propan-2-yl-phenyl]amino]pyridine-3-carboxylic acid
    19215 E8M 1 C17 H30 N4 O3 InChI=1S/C17H30N4O3/c1-21
    (2)12-15-18-17(24-20-15)1
    4(11-16(22)19-23)10-6-9-1
    3-7-4-3-5-8-13/h13-14,23H
    ,3-12H2,1-2H3,(H,19,22)/t
    14-/m0/s1;
    ILYORWQDLYKJJF-AWEZNQCLSA-N    		 CN(C)Cc1noc(n1)[C@@H](CCCC2CCCCC2)CC(=O)
    NO; C(N(C)C)c1nc(on1)C(CCCC2CCCCC2)CC(NO
    )=O; CN(C)Cc1nc(on1)[C@@H](CCCC2CCCCC2)C
    C(=O)NO; CN(C)Cc1nc(on1)C(CCCC2CCCCC2)CC
    (=O)NO; CN(C)Cc1noc(n1)[CH](CCCC2CCCCC2)
    CC(=O)NO    		 (3S)-6-cyclohexyl-3-{3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl}-N-hydroxyhexanamide
    19216 E8N
    ZINC000001699426    		 15 C9 H18 InChI=1S/C9H18/c1-3-9(2)7
    -5-4-6-8-9/h3-8H2,1-2H3;
    YPJRYQGOKHKNKZ-UHFFFAOYSA-N    		 CCC1(C)CCCCC1; CCC1(CCCCC1)C 1-ethyl-1-methyl-cyclohexane
    19217 E8O
    CHEMBL3425765
    ZINC000208972471    		 1 C21 H28 N2 O3 InChI=1S/C21H28N2O3/c1-6-
    23(20-10-7-16(12-22-20)21
    (24)25)17-8-9-19(26-13-14
    (2)3)18(11-17)15(4)5/h7-1
    2,14-15H,6,13H2,1-5H3,(H,
    24,25);
    QNFFQLHRCGJHHN-UHFFFAOYSA-N    		 CCN(c1ccc(c(c1)C(C)C)OCC(C)C)c2ccc(cn2)C
    (=O)O; CCN(c1ccc(OCC(C)C)c(c1)C(C)C)c2cc
    c(cn2)C(O)=O    		 6-[ethyl-[4-(2-methylpropoxy)-3-propan-2-yl-phenyl]amino]pyridine-3-carboxylic acid
    19218 E8P 1 C24 H33 N3 O6 InChI=1S/C24H33N3O6/c1-2-
    3-5-10-17(14-19(28)26-33)
    23(30)27-18-12-11-16(13-1
    8)21(27)22(29)25-20(24(31
    )32)15-8-6-4-7-9-15/h4,6-
    9,16-18,20-21,33H,2-3,5,1
    0-14H2,1H3,(H,25,29)(H,26
    ,28)(H,31,32)/t16-,17+,18
    +,20-,21-/m0/s1;
    ZLHWZWQYBXYOER-SOMHSPELSA-N    		 C(CC(NO)=O)(C(=O)N2C1CCC(C1)C2C(=O)NC(C(
    O)=O)c3ccccc3)CCCCC; CCCCC[C@H](CC(=O)NO
    )C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[
    C@H](C(O)=O)c3ccccc3; CCCCC[CH](CC(=O)NO
    )C(=O)N1[CH]2CC[CH](C2)[CH]1C(=O)N[CH](C
    (O)=O)c3ccccc3; CCCCCC(CC(=O)NO)C(=O)N1C
    2CCC(C2)C1C(=O)NC(c3ccccc3)C(=O)O; CCCCC
    [C@H](CC(=O)NO)C(=O)N1[C@@H]2CC[C@@H](C2
    )[C@H]1C(=O)N[C@@H](c3ccccc3)C(=O)O    		 (2~{S})-2-[[(1~{R},3~{S},4~{S})-2-[(2~{R})-2-[2-(oxidanylamino)-2-oxidanylidene-ethyl]heptanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]carbonylamino]-2-phenyl-ethanoic acid
    19219 E8Q 2 C37 H74 N O7 P InChI=1S/C37H74NO7P/c1-3-
    5-7-9-11-13-15-17-19-21-2
    3-25-27-29-36(39)43-33-35
    (34-44-46(41,42)32-31-38)
    45-37(40)30-28-26-24-22-2
    0-18-16-14-12-10-8-6-4-2/
    h35H,3-34,38H2,1-2H3,(H,4
    1,42)/t35-/m0/s1;
    BZYHDQIJHNPDON-DHUJRADRSA-N    		 CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)C
    CN)OC(=O)CCCCCCCCCCCCCCC; CCCCCCCCCCCCCC
    CC(=O)OCC(COP(=O)(CCN)O)OC(=O)CCCCCCCCCC
    CCCCC; CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(
    =O)(CCN)O)OC(=O)CCCCCCCCCCCCCCC; CCCCCCC
    CCCCCCCCC(=O)OC[C@@H](CO[P](O)(=O)CCN)OC
    (=O)CCCCCCCCCCCCCCC    		 2-azanylethyl-[(2~{S})-2,3-di(hexadecanoyloxy)propoxy]phosphinic acid
    19220 E8R 1 C16 H25 N3 O3 InChI=1S/C16H25N3O3/c1-10
    (2)7-14(15(20)19-22)18-16
    (21)17-9-13-6-5-11(3)12(4
    )8-13/h5-6,8,10,14,22H,7,
    9H2,1-4H3,(H,19,20)(H2,17
    ,18,21)/t14-/m1/s1;
    OPDKYCNMBLFHGN-CQSZACIVSA-N    		 CC(C)C[CH](NC(=O)NCc1ccc(C)c(C)c1)C(=O)N
    O; Cc1ccc(cc1C)CNC(=O)NC(CC(C)C)C(=O)NO;
    Cc1ccc(cc1C)CNC(=O)N[C@H](CC(C)C)C(=O)N
    O; CC(C)C[C@@H](NC(=O)NCc1ccc(C)c(C)c1)C
    (=O)NO    		 (2R)-2-[(3,4-dimethylphenyl)methylcarbamoylamino]-4-methyl-N-oxidanyl-pentanamide
    19221 E8S
    CHEMBL282896
    ZINC000013440789    		 1 C22 H22 N2 O7 S2 InChI=1S/C22H22N2O7S2/c1-
    29-16-5-7-18(8-6-16)33(27
    ,28)24(13-15-4-9-20-21(11
    -15)31-14-30-20)19(22(25)
    23-26)12-17-3-2-10-32-17/
    h2-11,19,26H,12-14H2,1H3,
    (H,23,25)/t19-/m1/s1;
    PGEHBYYTLWHQOM-LJQANCHMSA-N    		 c1cc(ccc1OC)S(=O)(N(C(Cc2cccs2)C(NO)=O)C
    c4ccc3OCOc3c4)=O; COc1ccc(cc1)[S](=O)(=O
    )N(Cc2ccc3OCOc3c2)[CH](Cc4sccc4)C(=O)NO;
    COc1ccc(cc1)S(=O)(=O)N(Cc2ccc3c(c2)OCO3
    )[C@H](Cc4cccs4)C(=O)NO; COc1ccc(cc1)[S]
    (=O)(=O)N(Cc2ccc3OCOc3c2)[C@H](Cc4sccc4)
    C(=O)NO; COc1ccc(cc1)S(=O)(=O)N(Cc2ccc3c
    (c2)OCO3)C(Cc4cccs4)C(=O)NO    		 N~2~-[(2H-1,3-benzodioxol-5-yl)methyl]-N-hydroxy-N~2~-[(4-methoxyphenyl)sulfonyl]-3-thiophen-2-yl-D-alaninamide
    19222 E8T 2 C29 H40 N2 O5 InChI=1S/C29H40N2O5/c1-3-
    16-12-18-13-20-19-6-4-8-2
    4(34)30-11-5-7-21-28(35)2
    7(29(36)31-21)22(32)10-9-
    17(19)14-23(33)26(20)25(1
    8)15(16)2/h4,8-10,15-21,2
    3,25-26,32-33H,3,5-7,11-1
    4H2,1-2H3,(H,30,34)(H,31,
    36)/b8-4-,10-9+,27-22-/t1
    5-,16+,17+,18+,19-,20+,21
    -,23-,25+,26-/m0/s1;
    OISJWCVQNCEVJJ-CRQYIVFNSA-N    		 CCC1CC2CC3C4CC=CC(=O)NCCCC5C(=O)C(=C(C=C
    C4CC(C3C2C1C)O)O)C(=O)N5; CC[C@@H]1C[C@@
    H]2C[C@@H]3[C@H]4C/C=C\C(=O)NCCC[C@H]5C(
    =O)/C(=C(\C=C\[C@@H]4C[C@@H]([C@H]3[C@@H
    ]2[C@H]1C)O)/O)/C(=O)N5; CC[CH]1C[CH]2C[
    CH]3[CH]4CC=CC(=O)NCCC[CH]5NC(=O)C(=C(O)
    C=C[CH]4C[CH](O)[CH]3[CH]2[CH]1C)C5=O; C
    C[C@@H]1C[C@@H]2C[C@@H]3[C@H]4C\C=C/C(=O
    )NCCC[C@@H]5NC(=O)\C(=C(O)\C=C\[C@@H]4C[
    C@H](O)[C@H]3[C@@H]2[C@H]1C)C5=O    		 (1Z,3E,5S,7S,8R,9S,10S,11R,13R,15R,16S,18Z,25S)-11-ethyl-2,7-dihydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.09,13.08,15.05,16]octacosa-1(2),3,18-triene-20,27,28-trione;
    10-epi-deOH-HSAF
    19223 E8U 8 C7 H10 O6 InChI=1S/C7H10O6/c8-4(1-2
    -6(10)11)3-5(9)7(12)13/h4
    ,8H,1-3H2,(H,10,11)(H,12,
    13)/t4-/m1/s1;
    HNOAJOYERZTSNK-SCSAIBSYSA-N    		 C(CC(=O)O)[C@H](CC(=O)C(=O)O)O; O[CH](CC
    C(O)=O)CC(=O)C(O)=O; O[C@H](CCC(O)=O)CC(
    =O)C(O)=O; C(CC(=O)O)C(CC(=O)C(=O)O)O; O
    =C(C(=O)O)CC(O)CCC(=O)O    		 (4R)-4-oxidanyl-2-oxidanylidene-heptanedioic acid
    19224 E8V
    CHEMBL4436323    		 3 C17 H10 F4 N2 O2 InChI=1S/C17H10F4N2O2/c18
    -11-2-7(3-12(19)15(11)24)
    9-1-10(17(22)23-6-9)8-4-1
    3(20)16(25)14(21)5-8/h1-6
    ,24-25H,(H2,22,23);
    FFWVPGLOKRROCI-UHFFFAOYSA-N    		 c1c(cc(c(c1F)O)F)c2cc(c(nc2)N)c3cc(c(c(c
    3)F)O)F; c1(cnc(N)c(c1)c2cc(c(c(c2)F)O)F
    )c3cc(c(c(c3)F)O)F; Nc1ncc(cc1c2cc(F)c(O
    )c(F)c2)c3cc(F)c(O)c(F)c3    		 4,4'-(2-aminopyridine-3,5-diyl)bis(2,6-difluorophenol)
    19225 E8W 2 C5 H13 O3 P InChI=1S/C5H13O3P/c1-5(2)
    8-9(4,6)7-3/h5H,1-4H3/t9-
    /m0/s1;
    GDBDOLDINYFAKS-VIFPVBQESA-N    		 CC(C)O[P@](=O)(C)OC; CO[P](C)(=O)OC(C)C;
    CC(C)OP(=O)(C)OC; CO[P@](C)(=O)OC(C)C    		 2-[methoxy(methyl)phosphoryl]oxypropane
    19226 E8X 6 C12 H23 N O4 InChI=1S/C12H23NO4/c1-2-3
    -4-5-6-8-10(12(16)17)11(1
    5)9(14)7-13-8/h8-11,13-15
    H,2-7H2,1H3,(H,16,17)/t8-
    ,9+,10-,11-/m0/s1;
    RRWNAAJMVJWKAM-VLEAKVRGSA-N    		 CCCCCC[C@@H]1NC[C@@H](O)[C@H](O)[C@H]1C(
    O)=O; CCCCCC[C@H]1[C@@H]([C@H]([C@@H](CN
    1)O)O)C(=O)O; CCCCCC[CH]1NC[CH](O)[CH](O
    )[CH]1C(O)=O; CCCCCCC1C(C(C(CN1)O)O)C(=O
    )O    		 (2~{S},3~{S},4~{R},5~{R})-2-hexyl-4,5-bis(oxidanyl)piperidine-3-carboxylic acid
    19227 E8Y 2 C16 H12 F3 N3 InChI=1S/C16H12F3N3/c17-1
    6(18,19)12-4-2-5-13(7-12)
    21-15-6-1-3-11-8-22(10-20
    )9-14(11)15/h1-7,21H,8-9H
    2;
    YMCWQMXCTIOSFB-UHFFFAOYSA-N    		 FC(F)(F)c1cccc(Nc2cccc3CN(Cc23)C#N)c1; c
    1cc(cc(c1)Nc2cccc3c2CN(C3)C#N)C(F)(F)F;
    FC(F)(F)c1cc(ccc1)Nc1cccc2CN(Cc21)C#N    		 4-[3-(trifluoromethyl)anilino]-1,3-dihydro-2H-isoindole-2-carbonitrile
    19228 E8Z
    CHEMBL4209203    		 2 C18 H15 N O3 InChI=1S/C18H15NO3/c1-11-
    7-8-13(9-12(11)2)19-18(21
    )15-10-22-16-6-4-3-5-14(1
    6)17(15)20/h3-10H,1-2H3,(
    H,19,21);
    WDCZOLPCRVTBPH-UHFFFAOYSA-N    		 Cc1ccc(cc1C)NC(=O)C2=COc3ccccc3C2=O; Cc1
    ccc(NC(=O)C2=COc3ccccc3C2=O)cc1C    		 ~{N}-(3,4-dimethylphenyl)-4-oxidanylidene-chromene-3-carboxamide
    19229 E90
    CHEMBL2011156
    ZINC000084619800    		 1 C12 H11 N3 O3 S2 InChI=1S/C12H11N3O3S2/c13
    -20(17,18)10-4-2-9(3-5-10
    )11(16)8-19-12-14-6-1-7-1
    5-12/h1-7H,8H2,(H2,13,17,
    18);
    GQFCFNQXNFZIFC-UHFFFAOYSA-N    		 O=S(=O)(N)c2ccc(C(=O)CSc1ncccn1)cc2; N[S
    ](=O)(=O)c1ccc(cc1)C(=O)CSc2ncccn2; c1cn
    c(nc1)SCC(=O)c2ccc(cc2)S(=O)(=O)N    		 4-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfonamide
    19230 E91
    CHEMBL1998381
    ZINC000001710178    		 2 C21 H14 N2 O2 InChI=1S/C21H14N2O2/c24-2
    1(25)15-11-9-14(10-12-15)
    13-22-23-20-18-7-3-1-5-16
    (18)17-6-2-4-8-19(17)20/h
    1-13H,(H,24,25)/b22-13+;
    UDYNXPSETJWNEU-LPYMAVHISA-N    		 c1ccc2c(c1)-c3ccccc3C2=N/N=C/c4ccc(cc4)C
    (=O)O; OC(=O)c1ccc(cc1)C=NN=C2c3ccccc3c4
    ccccc24; c1ccc2c(c1)-c3ccccc3C2=NN=Cc4cc
    c(cc4)C(=O)O; O=C(O)c1ccc(cc1)\C=N\N=C4/
    c2ccccc2c3c4cccc3; OC(=O)c1ccc(cc1)\C=N\
    N=C2c3ccccc3c4ccccc24    		 4-[(E)-(9H-fluoren-9-ylidenehydrazinylidene)methyl]benzoic acid
    19231 E92
    CHEMBL4206812    		 2 C16 H10 Cl N O3 InChI=1S/C16H10ClNO3/c17-
    10-4-3-5-11(8-10)18-16(20
    )13-9-21-14-7-2-1-6-12(14
    )15(13)19/h1-9H,(H,18,20);
    CVLFPXGWUQAEEW-UHFFFAOYSA-N    		 Clc1cccc(NC(=O)C2=COc3ccccc3C2=O)c1; c1c
    cc2c(c1)C(=O)C(=CO2)C(=O)Nc3cccc(c3)Cl    		 ~{N}-(3-chlorophenyl)-4-oxidanylidene-chromene-3-carboxamide
    19232 E93 1 C22 H24 N2 O2 InChI=1S/C22H24N2O2/c1-2-
    26-22(25)21-14-19-13-18(1
    7-9-11-23-12-10-17)7-8-20
    (19)24(21)15-16-5-3-4-6-1
    6/h7-14,16H,2-6,15H2,1H3;
    XLAIBBWMNVOQSY-UHFFFAOYSA-N    		 CCOC(=O)c1cc2cc(ccc2n1CC3CCCC3)c4ccncc4 ethyl 1-(cyclopentylmethyl)-5-pyridin-4-yl-indole-2-carboxylate
    19233 E94
    ZINC000071788647    		 1 C28 H27 Cl N6 O S InChI=1S/C28H27ClN6OS/c29
    -20-7-4-6-19(16-20)25-23(
    18-30)27(31-12-15-35-13-2
    -1-3-14-35)37-26(25)24-10
    -11-32-28(34-24)33-21-8-5
    -9-22(36)17-21/h4-11,16-1
    7,31,36H,1-3,12-15H2,(H,3
    2,33,34);
    PNULACZBCYZZLG-UHFFFAOYSA-N    		 Clc5cccc(c2c(sc(NCCN1CCCCC1)c2C#N)c3nc(n
    cc3)Nc4cccc(O)c4)c5; Oc1cccc(Nc2nccc(n2)
    c3sc(NCCN4CCCCC4)c(C#N)c3c5cccc(Cl)c5)c1
    ; c1cc(cc(c1)Cl)c2c(c(sc2c3ccnc(n3)Nc4cc
    cc(c4)O)NCCN5CCCCC5)C#N    		 4-(3-chlorophenyl)-5-{2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl}-2-{[2-(piperidin-1-yl)ethyl]amino}thiophene-3-carbonitrile
    19234 E95
    ZINC000000403081    		 2 C12 H14 N2 O2 InChI=1S/C12H14N2O2/c1-7-
    3-2-4-9-8(6-14-11(7)9)5-1
    0(13)12(15)16/h2-4,6,10,1
    4H,5,13H2,1H3,(H,15,16)/t
    10-/m0/s1;
    KBOZNJNHBBROHM-JTQLQIEISA-N    		 Cc1cccc2c(C[C@H](N)C(O)=O)c[nH]c12; Cc1c
    ccc2c1[nH]cc2CC(C(=O)O)N; Cc1cccc2c(C[CH
    ](N)C(O)=O)c[nH]c12; Cc1cccc2c1[nH]cc2C[
    C@@H](C(=O)O)N    		 7-Methyl-L-Tryptophan
    19235 E96
    CHEMBL34682
    ZINC000001485682    		 0 C26 H18 N4 O2 InChI=1S/C26H18N4O2/c31-1
    9-7-1-15(2-8-19)25-27-21-
    11-5-17(13-23(21)29-25)18
    -6-12-22-24(14-18)30-26(2
    8-22)16-3-9-20(32)10-4-16
    /h1-14,31-32H,(H,27,29)(H
    ,28,30);
    LUIYJLIHLJLIPT-UHFFFAOYSA-N    		 Oc1ccc(cc1)c2[nH]c3cc(ccc3n2)c4ccc5nc([n
    H]c5c4)c6ccc(O)cc6; c1cc(ccc1c2[nH]c3cc(
    ccc3n2)c4ccc5c(c4)[nH]c(n5)c6ccc(cc6)O)O
    ; Oc1ccc(cc1)c6nc5ccc(c4cc2c(nc(n2)c3ccc
    (O)cc3)cc4)cc5n6    		 4-{[4-HYDROXY-PHENYL]-1H-BENZIMIDAZOLE-5-YL}-BENZIMIDAZOLE-2-YL-[4-HYDROXY-BENZENE]
    19236 E97
    CHEMBL34618
    ZINC000003927239    		 0 C36 H40 N6 O2 InChI=1S/C36H40N6O2/c1-41
    (2)19-5-21-43-29-13-7-25(
    8-14-29)35-37-31-17-11-27
    (23-33(31)39-35)28-12-18-
    32-34(24-28)40-36(38-32)2
    6-9-15-30(16-10-26)44-22-
    6-20-42(3)4/h7-18,23-24H,
    5-6,19-22H2,1-4H3,(H,37,3
    9)(H,38,40);
    MZGMYDKOHYOXKR-UHFFFAOYSA-N    		 CN(C)CCCOc1ccc(cc1)c2[nH]c3ccc(cc3n2)c4c
    cc5nc([nH]c5c4)c6ccc(OCCCN(C)C)cc6; CN(C
    )CCCOc1ccc(cc1)c2[nH]c3ccc(cc3n2)c4ccc5c
    (c4)[nH]c(n5)c6ccc(cc6)OCCCN(C)C; O(c1cc
    c(cc1)c6nc5ccc(c4ccc2c(nc(n2)c3ccc(OCCCN
    (C)C)cc3)c4)cc5n6)CCCN(C)C    		 [3-(4-{2'-[4-(3-DIMETHYLAMINO-PROPOXY)-PHENYL]-3H,3'H-[5,5']BIBENZOIMIDAZOLYL-2-YL}-PHENOXY)-PROPYL]-DIMETHYL-AMINE
    19237 E98
    CHEMBL4203592    		 2 C16 H10 F N O3 InChI=1S/C16H10FNO3/c17-1
    0-4-3-5-11(8-10)18-16(20)
    13-9-21-14-7-2-1-6-12(14)
    15(13)19/h1-9H,(H,18,20);
    OUROIBLACYVZRJ-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)C(=CO2)C(=O)Nc3cccc(c3)F
    ; Fc1cccc(NC(=O)C2=COc3ccccc3C2=O)c1    		 ~{N}-(3-fluorophenyl)-4-oxidanylidene-chromene-3-carboxamide
    19238 E9A 1 C27 H35 N2 O3 InChI=1S/C27H35N2O3/c1-19
    (2)22-15-14-20(3)16-25(22
    )32-27(30)17-29-24-13-9-8
    -12-23(24)28(4)26(29)18-3
    1-21-10-6-5-7-11-21/h5-13
    ,19-20,22,25H,14-18H2,1-4
    H3/q+1/t20-,22+,25+/m0/s1;
    HACNGQQLOZYIEB-NIRIFSCTSA-N    		 C[C@H]1CC[C@@H]([C@@H](C1)OC(=O)C[n+]2c3
    ccccc3n(c2COc4ccccc4)C)C(C)C; C[CH]1CC[C
    H](C(C)C)[CH](C1)OC(=O)C[n+]2c(COc3ccccc
    3)n(C)c4ccccc24; CC1CCC(C(C1)OC(=O)C[n+]
    2c3ccccc3n(c2COc4ccccc4)C)C(C)C; C[C@H]1
    CC[C@H](C(C)C)[C@@H](C1)OC(=O)C[n+]2c(CO
    c3ccccc3)n(C)c4ccccc24; CC(C)C1CCC(C)CC1
    OC(=O)C[n+]1c2ccccc2n(C)c1COc1ccccc1    		 1-methyl-3-(2-{[(1R,2R,5S)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}-2-oxoethyl)-2-(phenoxymethyl)-1H-1,3-benzimidazol-3-ium
    19239 E9B 1 C15 H9 N3 O4 S2 InChI=1S/C15H9N3O4S2/c19-
    14(11-7-9-13(23-11)18(20)
    21)24-15-17-16-12(22-15)8
    -6-10-4-2-1-3-5-10/h1-9H/
    b8-6+;
    QDBPRPJMSSSIEX-SOFGYWHQSA-N    		 [O-][N+](=O)c1sc(cc1)C(=O)Sc2oc(C=Cc3ccc
    cc3)nn2; [O-][N+](=O)c1sc(cc1)C(=O)Sc2oc
    (\C=C\c3ccccc3)nn2; c1ccc(cc1)C=Cc2nnc(o
    2)SC(=O)c3ccc(s3)[N+](=O)[O-]; c1ccc(cc1
    )/C=C/c2nnc(o2)SC(=O)c3ccc(s3)[N+](=O)[O
    -]    		 S-[5-[(E)-2-phenylethenyl]-1,3,4-oxadiazol-2-yl] 5-nitrothiophene-2-carbothioate
    19240 E9C 0 C9 H9 N O5 InChI=1S/C9H9NO5/c10-5(9(
    14)15)1-4-2-7(12)8(13)3-6
    (4)11/h2,5H,1,3,10H2,(H,1
    4,15)/t5-/m0/s1/i3D2;
    YEQCWDUWMMTDJJ-YVKXTFNSSA-N    		 N[CH](CC1=CC(=O)C(=O)C(C1=O)([2H])[2H])C
    (O)=O; C1C(=O)C(=CC(=O)C1=O)CC(C(=O)O)N;
    C1C(=O)C(=CC(=O)C1=O)C[C@@H](C(=O)O)N;
    N[C@@H](CC1=CC(=O)C(=O)C(C1=O)([2H])[2H]
    )C(O)=O    		 (2S)-2-azanyl-3-[3,4,6-tris(oxidanylidene)cyclohexen-1-yl]propanoic acid
    19241 E9D 5 C51 H48 Cl F N8 O7 InChI=1S/C51H48ClFN8O7/c1
    -58(2)32-13-17-36-42(27-3
    2)68-43-28-33(59(3)4)14-1
    8-37(43)45(36)38-25-30(11
    -15-34(38)50(64)65)49(63)
    55-20-8-10-44(62)61-23-21
    -60(22-24-61)29-41-46(51(
    66)67-5)47(35-16-12-31(53
    )26-39(35)52)57-48(56-41)
    40-9-6-7-19-54-40/h6-7,9,
    11-19,25-28H,8,10,20-24,2
    9H2,1-5H3,(H-,55,63,64,65
    );
    PZTNESDVJNEZKJ-UHFFFAOYSA-N    		 O=C(OC)c1c(nc(nc1CN1CCN(CC1)C(=O)CCCNC(=
    O)c1cc(C=2c3ccc(cc3OC3=CC(\C=CC=23)=[N+]
    (/C)C)N(C)C)c(cc1)C([O-])=O)c1ccccn1)c1c
    cc(F)cc1Cl; CN(C)c1ccc2c(c1)OC3=CC(=[N+]
    (C)C)C=CC3=C2c4cc(ccc4C(=O)[O-])C(=O)NCC
    CC(=O)N5CCN(CC5)Cc6c(c(nc(n6)c7ccccn7)c8
    ccc(cc8Cl)F)C(=O)OC; COC(=O)c1c(CN2CCN(C
    C2)C(=O)CCCNC(=O)c3ccc(C([O-])=O)c(c3)C4
    =C5C=CC(C=C5Oc6cc(ccc46)N(C)C)=[N+](C)C)
    nc(nc1c7ccc(F)cc7Cl)c8ccccn8    		 Heteroaryldihydropyrimidine tetramethylrodamine;
    HAP-TAMRA
    19242 E9E 1 C4 H11 O3 P InChI=1S/C4H11O3P/c1-4-7-
    8(3,5)6-2/h4H2,1-3H3/t8-/
    m0/s1;
    YDVMILOIKRSPEO-QMMMGPOBSA-N    		 CCOP(=O)(C)OC; CCO[P@](=O)(C)OC; CCO[P@@
    ](C)(=O)OC; CCO[P](C)(=O)OC    		 1-[methoxy(methyl)phosphoryl]oxyethane
    19243 E9F 1 C20 H24 N6 O2 S InChI=1S/C20H24N6O2S/c1-1
    3-12-28-10-9-26(13)19-24-
    16(14-3-7-22-18-15(14)4-8
    -23-18)11-17(25-19)20(5-6
    -20)29(2,21)27/h3-4,7-8,1
    1,13,21H,5-6,9-10,12H2,1-
    2H3,(H,22,23)/t13-,29-/m1
    /s1;
    NQNZWWHMAAZKNQ-JYCIKRDWSA-N    		 C[C@@H]1COCCN1c2nc(cc(n2)C3(CC3)[S@](C)(
    =N)=O)c4ccnc5[nH]ccc45; C[CH]1COCCN1c2nc
    (cc(n2)C3(CC3)[S](C)(=N)=O)c4ccnc5[nH]cc
    c45; CC1COCCN1c2nc(cc(n2)C3(CC3)S(=N)(=O
    )C)c4ccnc5c4cc[nH]5; CS(=N)(=O)C1(CC1)c1
    nc(nc(c1)c1ccnc2[NH]ccc21)N1CCOCC1C; C[C
    @@H]1COCCN1c2nc(cc(n2)C3(CC3)S(=N)(=O)C)
    c4ccnc5c4cc[nH]5    		 4-(6-{1-[(R)-S-methanesulfonimidoyl]cyclopropyl}-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridine
    19244 E9G 4 C10 H11 N O4 InChI=1S/C10H11NO4/c1-7(8
    -5-3-2-4-6-8)11(15)9(12)1
    0(13)14/h2-7,15H,1H3,(H,1
    3,14)/t7-/m0/s1;
    IRVSUCQNKPWMLV-ZETCQYMHSA-N    		 c1cccc(C(C)N(C(=O)C(O)=O)O)c1; CC(c1cccc
    c1)N(C(=O)C(=O)O)O; C[CH](N(O)C(=O)C(O)=
    O)c1ccccc1; C[C@H](N(O)C(=O)C(O)=O)c1ccc
    cc1; C[C@@H](c1ccccc1)N(C(=O)C(=O)O)O    		 {hydroxy[(1S)-1-phenylethyl]amino}(oxo)acetic acid
    19245 E9H
    CHEMBL479322
    ZINC000044431734    		 10 C16 H35 O4 P InChI=1S/C16H35O4P/c1-2-3
    -4-5-6-7-8-9-10-11-12-13-
    14-15-16-20-21(17,18)19/h
    2-16H2,1H3,(H2,17,18,19);
    ZUVCYFMOHFTGDM-UHFFFAOYSA-N    		 CCCCCCCCCCCCCCCCOP(=O)(O)O; CCCCCCCCCCCC
    CCCCO[P](O)(O)=O    		 hexadecyl dihydrogen phosphate
    19246 E9I
    CHEMBL1979926
    ZINC000000300830    		 4 C10 H13 N O3 InChI=1S/C10H13NO3/c1-13-
    8-4-3-7(6-10(11)12)5-9(8)
    14-2/h3-5H,6H2,1-2H3,(H2,
    11,12);
    CUWOZWFDSYIYHL-UHFFFAOYSA-N    		 COc1ccc(cc1OC)CC(=O)N; COc1ccc(CC(N)=O)c
    c1OC    		 2-(3,4-dimethoxyphenyl)ethanamide
    19247 E9J
    ZINC000020184957    		 4 C10 H11 N O3 InChI=1S/C10H11NO3/c1-7(1
    1-9(12)10(13)14)8-5-3-2-4
    -6-8/h2-7H,1H3,(H,11,12)(
    H,13,14)/t7-/m0/s1;
    RVIXKSXCAWSWSX-ZETCQYMHSA-N    		 C[C@@H](c1ccccc1)NC(=O)C(=O)O; C[CH](NC(
    =O)C(O)=O)c1ccccc1; C(C(NC(C)c1ccccc1)=O
    )(O)=O; C[C@H](NC(=O)C(O)=O)c1ccccc1; CC
    (c1ccccc1)NC(=O)C(=O)O    		 oxo{[(1S)-1-phenylethyl]amino}acetic acid
    19248 E9K 2 C7 H13 N O3 InChI=1S/C7H13NO3/c9-2-3-
    1-4-5(8-4)7(11)6(3)10/h3-
    11H,1-2H2/t3-,4-,5-,6-,7-
    /m1/s1;
    JACJTGDBUDQHPY-NYMZXIIRSA-N    		 C1C(C(C(C2C1N2)O)O)CO; OC[C@H]1C[C@H]2N[
    C@H]2[C@@H](O)[C@@H]1O; OC[CH]1C[CH]2N[C
    H]2[CH](O)[CH]1O; C1[C@@H]([C@H]([C@@H](
    [C@H]2[C@@H]1N2)O)O)CO    		 (1~{R},2~{R},3~{R},4~{R},6~{R})-4-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3-diol
    19249 E9L
    CHEMBL3590650    		 2 C16 H15 N2 O InChI=1S/C16H14N2O/c1-11-
    5-7-12(8-6-11)14-10-15-13
    (16(19)17-14)4-3-9-18(15)
    2/h3-10H,1-2H3/p+1;
    GDYXASJFPBVBDV-UHFFFAOYSA-O    		 Cc1ccc(cc1)C2=NC(=O)C3=CC=C[NH+](C3=C2)C
    ; C[NH+]1C=CC=C2C(=O)N=C(C=C12)c3ccc(C)c
    c3; O=C2N=C(C=C1C2=CC=C[NH+]1C)c3ccc(cc3
    )C    		 (1S)-1-methyl-7-(4-methylphenyl)-5-oxo-1,5-dihydro-1,6-naphthyridin-1-ium
    19250 E9M
    CHEMBL552941
    ZINC000000056981    		 1 C12 H14 N2 O2 InChI=1S/C12H14N2O2/c1-13
    -11(12(15)16)6-8-7-14-10-
    5-3-2-4-9(8)10/h2-5,7,11,
    13-14H,6H2,1H3,(H,15,16)/
    t11-/m0/s1;
    CZCIKBSVHDNIDH-NSHDSACASA-N    		 N(C)C(Cc1cnc2c1cccc2)C(=O)O; CN[CH](Cc1c
    [nH]c2ccccc12)C(O)=O; CN[C@@H](Cc1c[nH]c
    2ccccc12)C(O)=O; CNC(Cc1c[nH]c2c1cccc2)C
    (=O)O; CN[C@@H](Cc1c[nH]c2c1cccc2)C(=O)O    		 N-methyl-L-tryptophan
    19251 E9N 1 C11 H12 O4 S InChI=1S/C11H12O4S/c12-10
    (13)6-9(11(14)15)16-7-8-4
    -2-1-3-5-8/h1-5,9H,6-7H2,
    (H,12,13)(H,14,15)/t9-/m1
    /s1;
    PLQQDQFONINWJP-SECBINFHSA-N    		 c1ccc(cc1)CSC(CC(=O)O)C(=O)O; c1ccc(cc1)
    CS[C@H](CC(=O)O)C(=O)O; OC(=O)C[C@@H](SC
    c1ccccc1)C(O)=O; OC(=O)C[CH](SCc1ccccc1)
    C(O)=O    		 (2~{R})-2-(phenylmethylsulfanyl)butanedioic acid
    19252 E9O 6 C15 H29 N O4 InChI=1S/C15H29NO4/c1-2-3
    -4-5-6-7-8-9-11-13(15(19)
    20)14(18)12(17)10-16-11/h
    11-14,16-18H,2-10H2,1H3,(
    H,19,20)/t11-,12+,13-,14-
    /m0/s1;
    PFGVLKMJAGVUAN-CRWXNKLISA-N    		 CCCCCCCCC[C@@H]1NC[C@@H](O)[C@H](O)[C@H]
    1C(O)=O; CCCCCCCCC[CH]1NC[CH](O)[CH](O)[
    CH]1C(O)=O; CCCCCCCCCC1C(C(C(CN1)O)O)C(=
    O)O; CCCCCCCCC[C@H]1[C@@H]([C@H]([C@@H](
    CN1)O)O)C(=O)O    		 (2~{S},3~{S},4~{R},5~{R})-2-nonyl-4,5-bis(oxidanyl)piperidine-3-carboxylic acid
    19253 E9P
    ZINC000014961100    		 9 C14 H14 O2 InChI=1S/C14H14O2/c1-2-11
    -8-9-14(13(15)10-11)16-12
    -6-4-3-5-7-12/h3-10,15H,2
    H2,1H3;
    XZOPHRPAUNJURP-UHFFFAOYSA-N    		 CCc1ccc(c(c1)O)Oc2ccccc2; O(c1ccccc1)c2c
    cc(cc2O)CC; CCc1ccc(Oc2ccccc2)c(O)c1    		 5-ETHYL-2-PHENOXYPHENOL
    19254 E9Q
    CHEMBL2393369
    ZINC000003888452    		 2 C8 H11 N5 InChI=1S/C8H11N5/c9-5-6-7
    (10)11-12-8(6)13-3-1-2-4-
    13/h1-4H2,(H3,10,11,12);
    RQDSNKYYHIZWJX-UHFFFAOYSA-N    		 Nc1[nH]nc(N2CCCC2)c1C#N; C1CCN(C1)c2c(c(
    [nH]n2)N)C#N    		 5-azanyl-3-pyrrolidin-1-yl-1~{H}-pyrazole-4-carbonitrile
    19255 E9R 2 C20 H25 N2 O6 InChI=1S/C20H24N2O6/c23-1
    3-16-9-11-22(12-18(16)24)
    10-5-4-8-17(19(25)26)21-2
    0(27)28-14-15-6-2-1-3-7-1
    5/h1-3,6-7,9,11-12,17,23H
    ,4-5,8,10,13-14H2,(H2-,21
    ,24,25,26,27)/p+1/t17-/m0
    /s1;
    MCKINXUETXTBTK-KRWDZBQOSA-O    		 OCc1cc[n+](CCCC[C@H](NC(=O)OCc2ccccc2)C(
    O)=O)cc1O; c1ccc(cc1)COC(=O)NC(CCCC[n+]2
    ccc(c(c2)O)CO)C(=O)O; OCc1cc[n+](CCCC[CH
    ](NC(=O)OCc2ccccc2)C(O)=O)cc1O; c1ccc(cc
    1)COC(=O)N[C@@H](CCCC[n+]2ccc(c(c2)O)CO)
    C(=O)O    		 (2~{S})-6-[4-(hydroxymethyl)-3-oxidanyl-pyridin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)hexanoic acid
    19256 E9S 1 C10 H7 Br O5 InChI=1S/C10H7BrO5/c11-9-
    5(2-1-3-6(9)12)7(13)4-8(1
    4)10(15)16/h1-4,12,14H,(H
    ,15,16)/b8-4-;
    SWAMTZRFTRZXLW-YWEYNIOJSA-N    		 c1ccc(c(c1C([C@H]=C(C(O)=O)O)=O)Br)O; c1
    cc(c(c(c1)O)Br)C(=O)C=C(C(=O)O)O; OC(=O)
    C(O)=CC(=O)c1cccc(O)c1Br; OC(=O)\C(O)=C\
    C(=O)c1cccc(O)c1Br    		 (2Z)-4-(2-bromo-3-hydroxyphenyl)-2-hydroxy-4-oxobut-2-enoic acid
    19257 E9T 1 C27 H26 O3 InChI=1S/C27H26O3/c28-25-
    6-5-22(20-1-2-21-11-23(26
    (29)30)4-3-19(21)10-20)12
    -24(25)27-13-16-7-17(14-2
    7)9-18(8-16)15-27/h1-6,10
    -12,16-18,28H,7-9,13-15H2
    ,(H,29,30)/t16-,17+,18-,2
    7-;
    LDGIHZJOIQSHPB-HYVKCOOLSA-N    		 c1cc(cc2c1cc(cc2)C(=O)O)c3ccc(c(c3)C45CC
    6CC(C4)CC(C6)C5)O; OC(=O)c1ccc2cc(ccc2c1
    )c3ccc(O)c(c3)C45CC6CC(CC(C6)C4)C5    		 6-[3-(1-adamantyl)-4-oxidanyl-phenyl]naphthalene-2-carboxylic acid
    19258 E9U 20 C15 H22 N3 O9 P S InChI=1S/C15H22N3O9PS/c1-
    8-13(19)10(9(4-17-8)6-27-
    28(24,25)26)5-18-12(15(22
    )23)2-3-29-7-11(16)14(20)
    21/h4-5,11-12,19H,2-3,6-7
    ,16H2,1H3,(H,20,21)(H,22,
    23)(H2,24,25,26)/b18-5+/t
    11-,12-/m0/s1;
    BNRWEPGYMATFEB-QIDXEYLZSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H](CCS
    C[C@@H](C(=O)O)N)C(=O)O)O; Cc1ncc(CO[P](
    O)(O)=O)c(C=N[C@@H](CCSC[C@H](N)C(O)=O)C
    (O)=O)c1O; Cc1c(c(c(cn1)COP(=O)(O)O)C=NC
    (CCSCC(C(=O)O)N)C(=O)O)O; Cc1ncc(CO[P](O
    )(O)=O)c(C=N[CH](CCSC[CH](N)C(O)=O)C(O)=
    O)c1O    		 (2~{S})-4-[(2~{R})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]sulfanyl-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]butanoic acid
    19259 E9V
    CHEMBL1229144
    ZINC000000901700    		 0 C7 H11 N3 O2 InChI=1S/C7H11N3O2/c1-8-6
    (7(11)12)2-5-3-9-4-10-5/h
    3-4,6,8H,2H2,1H3,(H,9,10)
    (H,11,12)/t6-/m0/s1;
    CYZKJBZEIFWZSR-LURJTMIESA-N    		 CN[C@@H](Cc1[nH]cnc1)C(O)=O; CNC(Cc1cnc[
    NH]1)C(=O)O; CNC(Cc1cnc[nH]1)C(=O)O; CN[
    CH](Cc1[nH]cnc1)C(O)=O; CN[C@@H](Cc1cnc[
    nH]1)C(=O)O    		 N-methyl-L-histidine
    19260 E9W 1 C15 H18 N9 O4 S InChI=1S/C15H17N9O4S/c1-2
    -3-18-8(25)5-29-15-22-9-1
    2(16)19-6-20-13(9)24(15)1
    4-11(27)10(26)7(28-14)4-2
    1-23-17/h1,6-7,10-11,14,1
    7,26-27H,3-5H2,(H2-,16,18
    ,19,20,25)/p+1/t7-,10-,11
    -,14-/m1/s1;
    JLTMRFGYLXJIRU-FRJWGUMJSA-O    		 C#CCNC(=O)CSc1nc2c(ncnc2n1C3C(C(C(O3)CN=
    [N+]=N)O)O)N; Nc1ncnc2n([CH]3O[CH](CN=[N
    +]=N)[CH](O)[CH]3O)c(SCC(=O)NCC#C)nc12;
    Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=N)[C@@H]
    (O)[C@H]3O)c(SCC(=O)NCC#C)nc12; C#CCNC(=
    O)CSc1nc2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C
    @H](O3)CN=[N+]=N)O)O)N    		 azanylidene-[[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-[2-oxidanylidene-2-(prop-2-ynylamino)ethyl]sulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino]azanium
    19261 E9X
    CHEMBL4803508    		 4 C21 H27 Cl N6 O InChI=1S/C21H27ClN6O/c1-2
    1(2)26-19(23)25-20(24)28(
    21)29-14-6-13-27(15-16-7-
    4-3-5-8-16)18-11-9-17(22)
    10-12-18/h3-5,7-12H,6,13-
    15H2,1-2H3,(H4,23,24,25,2
    6);
    XYRZUDPANKUJKS-UHFFFAOYSA-N    		 CC1(C)N=C(N)N=C(N)N1OCCCN(Cc2ccccc2)c3cc
    c(Cl)cc3; CC1(N=C(N=C(N1OCCCN(Cc2ccccc2)
    c3ccc(cc3)Cl)N)N)C    		 1-[3-[(4-chlorophenyl)-(phenylmethyl)amino]propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine
    19262 E9Y
    CHEMBL4095734    		 2 C17 H18 N4 O2 InChI=1S/C17H18N4O2/c1-10
    -15-16(18-11(2)19-17(15)2
    3-20-10)21-8-4-5-12-9-13(
    22-3)6-7-14(12)21/h6-7,9H
    ,4-5,8H2,1-3H3;
    CCPOZSSQYAHSEH-UHFFFAOYSA-N    		 c1cc4c(cc1OC)CCCN4c2c3c(nc(C)n2)onc3C; C
    c1c2c(nc(nc2on1)C)N3CCCc4c3ccc(c4)OC; CO
    c1ccc2N(CCCc2c1)c3nc(C)nc4onc(C)c34    		 1-(3,6-dimethyl[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-6-methoxy-1,2,3,4-tetrahydroquinoline
    19263 E9Z
    ZINC000098208818    		 1 C16 H19 Cl N4 O2 InChI=1S/C16H19ClN4O2/c1-
    22-8-9-23-13-6-4-12(5-7-1
    3)20-16-18-10-14(17)15(21
    -16)19-11-2-3-11/h4-7,10-
    11H,2-3,8-9H2,1H3,(H2,18,
    19,20,21);
    JFFMERHILPGKFE-UHFFFAOYSA-N    		 Clc1cnc(nc1NC2CC2)Nc3ccc(OCCOC)cc3; COCC
    Oc1ccc(cc1)Nc2ncc(c(n2)NC3CC3)Cl; COCCOc
    1ccc(Nc2ncc(Cl)c(NC3CC3)n2)cc1    		 5-chloro-N~4~-cyclopropyl-N~2~-[4-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine
    19264 EA0
    CHEMBL4804000    		 6 C13 H17 Cl N6 O2 InChI=1S/C13H17ClN6O2/c1-
    13(2)19-11(15)18-12(16)20
    (13)22-7-10(21)17-9-5-3-8
    (14)4-6-9/h3-6H,7H2,1-2H3
    ,(H,17,21)(H4,15,16,18,19
    );
    NFSDKWLTDMRPDV-UHFFFAOYSA-N    		 CC1(N=C(N=C(N1OCC(=O)Nc2ccc(cc2)Cl)N)N)C
    ; CC1(C)N=C(N)N=C(N)N1OCC(=O)Nc2ccc(Cl)c
    c2    		 2-[[4,6-bis(azanyl)-2,2-dimethyl-1,3,5-triazin-1-yl]oxy]-N-(4-chlorophenyl)ethanamide
    19265 EA1
    DB01952
    ZINC000012501389    		 2 C7 H5 N5 InChI=1S/C7H5N5/c1-2-12-4
    -11-6-5(7(12)8-1)9-3-10-6
    /h1-4H,(H,9,10);
    OGVOXGPIHFKUGM-UHFFFAOYSA-N    		 n2cnc3ncn1c(ncc1)c23; c1cn2cnc3c(c2n1)nc
    [nH]3; [nH]1cnc2c1ncn3ccnc23    		 3H-IMIDAZO[2,1-I]PURINE;
    1,N6-ETHENOADENINE
    19266 EA2 2 C2 H9 N O7 P2 InChI=1S/C2H9NO7P2/c3-1-2
    -9-12(7,8)10-11(4,5)6/h1-
    3H2,(H,7,8)(H2,4,5,6);
    VOBNSQKMDIOJTQ-UHFFFAOYSA-N    		 C(COP(=O)(O)OP(=O)(O)O)N; C(CO[P@@](=O)(
    O)OP(=O)(O)O)N; NCCO[P@](O)(=O)O[P](O)(O
    )=O; NCCO[P](O)(=O)O[P](O)(O)=O; O=P(O)(
    OP(=O)(OCCN)O)O    		 AMINOETHANOLPYROPHOSPHATE
    19267 EA3
    CHEMBL4450545    		 6 C15 H21 Cl N2 O4 S2 InChI=1S/C15H21ClN2O4S2/c
    16-12-9-13(23-10-4-2-1-3-
    5-10)11(15(20)18-6-7-19)8
    -14(12)24(17,21)22/h8-10,
    19H,1-7H2,(H,18,20)(H2,17
    ,21,22);
    PSEDAEWMXCWYRT-UHFFFAOYSA-N    		 N[S](=O)(=O)c1cc(C(=O)NCCO)c(SC2CCCCC2)c
    c1Cl; c1c(c(cc(c1S(=O)(=O)N)Cl)SC2CCCCC2
    )C(=O)NCCO    		 4-chloranyl-2-cyclohexylsulfanyl-~{N}-(2-hydroxyethyl)-5-sulfamoyl-benzamide
    19268 EA4
    CHEMBL3647424
    ZINC000095921255    		 5 C12 H17 N3 O3 InChI=1S/C12H17N3O3/c1-2-
    18-11(16)8-15-12(17)14-7-
    9-3-5-10(13)6-4-9/h3-6H,2
    ,7-8,13H2,1H3,(H2,14,15,1
    7);
    UCMPTJMHPJQEED-UHFFFAOYSA-N    		 CCOC(=O)CNC(=O)NCc1ccc(cc1)N; CCOC(=O)CN
    C(=O)NCc1ccc(N)cc1; O=C(OCC)CNC(=O)NCc1c
    cc(N)cc1    		 ethyl N-[(4-aminobenzyl)carbamoyl]glycinate
    19269 EA5
    ZINC000038792052    		 2 C13 H22 N3 O7 P InChI=1S/C13H22N3O7P/c1-8
    -13(19)11(6-15-5-10(14)2-
    3-12(17)18)9(4-16-8)7-23-
    24(20,21)22/h4,10,15,19H,
    2-3,5-7,14H2,1H3,(H,17,18
    )(H2,20,21,22)/t10-/m0/s1;
    DSCJVPXIMLLBAH-JTQLQIEISA-N    		 O=C(O)CCC(N)CNCc1c(cnc(c1O)C)COP(=O)(O)O
    ; Cc1ncc(CO[P](O)(O)=O)c(CNC[C@@H](N)CCC
    (O)=O)c1O; Cc1c(c(c(cn1)COP(=O)(O)O)CNCC
    (CCC(=O)O)N)O; Cc1c(c(c(cn1)COP(=O)(O)O)
    CNC[C@H](CCC(=O)O)N)O; Cc1ncc(CO[P](O)(O
    )=O)c(CNC[CH](N)CCC(O)=O)c1O    		 (4S)-4-AMINO-5-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]PENTANOIC ACID
    19270 EA6
    CHEMBL4803414    		 2 C14 H19 Cl F N5 O2 InChI=1S/C14H19ClFN5O2/c1
    -14(2)20-12(17)19-13(18)2
    1(14)23-7-3-6-22-11-5-4-9
    (16)8-10(11)15/h4-5,8H,3,
    6-7H2,1-2H3,(H4,17,18,19,
    20);
    LWMCHYYYRYHTJY-UHFFFAOYSA-N    		 CC1(C)N=C(N)N=C(N)N1OCCCOc2ccc(F)cc2Cl;
    CC1(N=C(N=C(N1OCCCOc2ccc(cc2Cl)F)N)N)C    		 1-[3-(2-chloranyl-4-fluoranyl-phenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine
    19271 EA7 3 C17 H15 F2 N5 O2 InChI=1S/C17H15F2N5O2/c1-
    4-5-24-13-8-20-17(22-15(1
    3)23(3)9(2)16(24)26)21-10
    -6-11(18)14(25)12(19)7-10
    /h1,6-9,25H,5H2,2-3H3,(H,
    20,21,22)/t9-/m1/s1;
    IIBALDWMKAODIG-SECBINFHSA-N    		 C1(C)N(C)c2nc(ncc2N(CC#C)C1=O)Nc3cc(F)c(
    c(c3)F)O; CC1C(=O)N(c2cnc(nc2N1C)Nc3cc(c
    (c(c3)F)O)F)CC#C; C[C@H]1N(C)c2nc(Nc3cc(
    F)c(O)c(F)c3)ncc2N(CC#C)C1=O; C[C@@H]1C(
    =O)N(c2cnc(nc2N1C)Nc3cc(c(c(c3)F)O)F)CC#
    C; C[CH]1N(C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc
    2N(CC#C)C1=O    		 (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7,8-dimethyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one
    19272 EA9 1 C27 H26 N4 O4 InChI=1S/C27H26N4O4/c1-3-
    13-35-21-11-10-18(14-22(2
    1)34-2)26-23-24(19-8-4-5-
    9-20(19)32)29-30-25(23)27
    (33)31(26)16-17-7-6-12-28
    -15-17/h4-12,14-15,26,32H
    ,3,13,16H2,1-2H3,(H,29,30
    )/t26-/m1/s1;
    VDJNZGXOMKRJML-AREMUKBSSA-N    		 CCCOc1ccc(cc1OC)[C@@H]2c3c(n[nH]c3C(=O)N
    2Cc4cccnc4)c5ccccc5O; CCCOc1ccc(cc1OC)[C
    H]2N(Cc3cccnc3)C(=O)c4[nH]nc(c5ccccc5O)c
    24; CCCOc1ccc(cc1OC)C2c3c(n[nH]c3C(=O)N2
    Cc4cccnc4)c5ccccc5O; CCCOc1ccc(cc1OC)[C@
    H]2N(Cc3cccnc3)C(=O)c4[nH]nc(c5ccccc5O)c
    24    		 (4R)-3-(2-hydroxyphenyl)-4-(3-methoxy-4-propoxy-phenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one
    19273 EAA
    CHEMBL456
    DB00903
    ZINC000000001382    		 21 C13 H12 Cl2 O4 InChI=1S/C13H12Cl2O4/c1-3
    -7(2)13(18)8-4-5-9(12(15)
    11(8)14)19-6-10(16)17/h4-
    5H,2-3,6H2,1H3,(H,16,17);
    AVOLMBLBETYQHX-UHFFFAOYSA-N    		 Clc1c(C(=O)\C(=C)CC)ccc(OCC(=O)O)c1Cl; C
    CC(=C)C(=O)c1ccc(OCC(O)=O)c(Cl)c1Cl; CCC
    (=C)C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)O    		 ETHACRYNIC ACID
    19274 EAB
    ZINC000058633461    		 0 C15 H15 N3 O2 InChI=1S/C15H15N3O2/c16-1
    0-12-4-2-6-14(8-12)18-17-
    13-5-1-3-11(7-13)9-15(19)
    20/h1-8H,9-10,16H2,(H,19,
    20)/b18-17+;
    RHNJRPYVLIXHAK-ISLYRVAYSA-N    		 c1cc(cc(c1)N=Nc2cccc(c2)CN)CC(=O)O; c1cc
    (cc(c1)/N=N/c2cccc(c2)CN)CC(=O)O; NCc1cc
    cc(c1)N=Nc2cccc(CC(O)=O)c2; O=C(O)Cc2ccc
    c(/N=N/c1cccc(c1)CN)c2    		 (3-{(E)-[3-(AMINOMETHYL)PHENYL]DIAZENYL}PHENYL)ACETIC ACID
    19275 EAC
    CHEMBL169176
    ZINC000096014346    		 2 C6 H10 O3 InChI=1S/C6H10O3/c1-3-9-6
    (8)4-5(2)7/h3-4H2,1-2H3;
    XYIBRDXRRQCHLP-UHFFFAOYSA-N    		 CCOC(=O)CC(=O)C; O=C(C)CC(=O)OCC; CCOC(=
    O)CC(C)=O    		 ethyl 3-oxobutanoate
    19276 EAD
    ZINC000098208819    		 1 C29 H36 N8 O15 P2 InChI=1S/C29H36N8O15P2/c1
    -2-14-7-13(3-5-32-14)20(3
    8)15-4-6-36(8-16(15)26(31
    )43)28-23(41)21(39)17(50-
    28)9-48-53(44,45)52-54(46
    ,47)49-10-18-22(40)24(42)
    29(51-18)37-12-35-19-25(3
    0)33-11-34-27(19)37/h3-8,
    11-12,15,17-18,21-24,28-2
    9,39-42H,2,9-10H2,1H3,(H2
    ,31,43)(H,44,45)(H,46,47)
    (H2,30,33,34)/t15-,17+,18
    +,21+,22+,23+,24+,28+,29+
    /m0/s1;
    KVEIKWLOSUPDGF-OYBINNFYSA-N    		 CCc1cc(ccn1)C(=O)[CH]2C=CN(C=C2C(N)=O)[C
    H]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O
    [CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH]
    (O)[CH]3O; CCc1cc(ccn1)C(=O)[C@H]2C=CN(C
    =C2C(=O)N)[C@H]3[C@@H]([C@@H]([C@H](O3)C
    O[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]
    ([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O;
    CCc1cc(ccn1)C(=O)C2C=CN(C=C2C(=O)N)C3C(
    C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n
    5cnc6c5ncnc6N)O)O)O)O; CCc1cc(ccn1)C(=O)
    [C@H]2C=CN(C=C2C(N)=O)[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)n5cnc6c(N)ncnc56)[C@@H](O)[C@
    H]3O    		 {(2R,3S,4R,5R)-5-[(4S)-3-(AMINOCARBONYL)-4-(2-ETHYLISONICOTINOYL)PYRIDIN-1(4H)-YL]-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL}METHYL [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE;
    2-ETHYL-ISONICOTINIC-ACYL-NICOTINAMIDE-ADENINE DINUCLEOTIDE
    19277 EAE
    CHEMBL408982
    ZINC000004793192    		 12 C13 H15 N O2 S InChI=1S/C13H15NO2S/c1-4-
    14-11-8-10(16-3)5-6-12(11
    )17-13(14)7-9(2)15/h5-8H,
    4H2,1-3H3/b13-7-;
    BGVLELSCIHASRV-QPEQYQDCSA-N    		 CCN1c2cc(ccc2SC1=CC(=O)C)OC; CCN1C(Sc2cc
    c(OC)cc12)=CC(C)=O; CCN\1c2cc(ccc2S/C1=C
    \C(=O)C)OC; CCN1/C(Sc2ccc(OC)cc12)=C/C(C
    )=O    		 (1~{Z})-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one
    19278 EAF
    ZINC000008845352    		 1 C25 H22 N4 O3 InChI=1S/C25H22N4O3/c1-2-
    32-18-11-9-17(10-12-18)24
    -21-22(19-7-3-4-8-20(19)3
    0)27-28-23(21)25(31)29(24
    )15-16-6-5-13-26-14-16/h3
    -14,24,30H,2,15H2,1H3,(H,
    27,28)/t24-/m1/s1;
    OPUCTGDZUQCRQM-XMMPIXPASA-N    		 CCOc1ccc(cc1)C2c3c(n[nH]c3C(=O)N2Cc4cccn
    c4)c5ccccc5O; CCOc1ccc(cc1)[C@@H]2c3c(n[
    nH]c3C(=O)N2Cc4cccnc4)c5ccccc5O; CCOc1cc
    c(cc1)[CH]2N(Cc3cccnc3)C(=O)c4[nH]nc(c5c
    cccc5O)c24; CCOc1ccc(cc1)[C@H]2N(Cc3cccn
    c3)C(=O)c4[nH]nc(c5ccccc5O)c24    		 (4R)-4-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one
    19279 EAG
    ZINC000034523738    		 0 C10 H20 N2 O6 InChI=1S/C10H20N2O6/c1-5(
    14)12-7-9(16)8(15)6(4-13)
    18-10(7)17-3-2-11/h6-10,1
    3,15-16H,2-4,11H2,1H3,(H,
    12,14)/t6-,7-,8-,9-,10-/m
    1/s1;
    QCTRCKYGWQLWGS-VVULQXIFSA-N    		 CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO
    )O[C@H]1OCCN; CC(=O)NC1C(C(C(OC1OCCN)CO)
    O)O; O=C(NC1C(O)C(O)C(OC1OCCN)CO)C; CC(=
    O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCCN
    )CO)O)O; CC(=O)N[CH]1[CH](O)[CH](O)[CH](
    CO)O[CH]1OCCN    		 2-aminoethyl 2-acetamido-2-deoxy-beta-D-glucopyranoside;
    2-aminoethyl 2-(acetylamino)-2-deoxy-beta-D-glucopyranoside;
    2-AMINOETHYL N-ACETYL-D-GLUCOSAMINE;
    2-aminoethyl 2-acetamido-2-deoxy-beta-D-glucoside;
    2-aminoethyl 2-acetamido-2-deoxy-D-glucoside;
    2-aminoethyl 2-acetamido-2-deoxy-glucoside
    19280 EAH
    ZINC000064474589    		 5 C20 H32 O3 InChI=1S/C20H32O3/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-16-19(21)17-15-18-20(22
    )23/h6-7,9-14,19,21H,2-5,
    8,15-18H2,1H3,(H,22,23)/b
    7-6-,10-9-,12-11+,14-13+/
    t19-/m1/s1;
    DVGDBDLZYCUGNU-LBIUVHPXSA-N    		 CCCCC\C=C/C/C=C\C=C\C=C\C[C@@H](O)CCCC(O
    )=O; O=C(O)CCCC(O)C/C=C/C=C/C=C\C\C=C/CC
    CCC; CCCCCC=CCC=CC=CC=CC[CH](O)CCCC(O)=O
    ; CCCCCC=CCC=CC=CC=CCC(CCCC(=O)O)O; CCCC
    C\C=C/C\C=C/C=C/C=CC[C@H](CCCC(=O)O)O    		 (5S,7E,9E,11Z,14Z)-5-hydroxyicosa-7,9,11,14-tetraenoic acid
    19281 EAI 1 C17 H20 O5 InChI=1S/C17H20O5/c1-17(1
    6(20)21-2)9-8-14(18)13(10
    -17)15(19)22-11-12-6-4-3-
    5-7-12/h3-7,13H,8-11H2,1-
    2H3/t13-,17+/m0/s1;
    GCPXSVVUBYVMMX-SUMWQHHRSA-N    		 COC(=O)[C@]1(C)CCC(=O)[C@H](C1)C(=O)OCc2
    ccccc2; COC(=O)[C]1(C)CCC(=O)[CH](C1)C(=
    O)OCc2ccccc2; CC1(CCC(=O)C(C1)C(=O)OCc2c
    cccc2)C(=O)OC; C[C@]1(CCC(=O)[C@H](C1)C(
    =O)OCc2ccccc2)C(=O)OC    		 ~{O}1-methyl ~{O}3-(phenylmethyl) (1~{R},3~{S})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate
    19282 EAJ
    CHEMBL4168210
    ZINC000002574063    		 4 C14 H12 O3 InChI=1S/C14H12O3/c1-17-1
    3-8-3-2-7-12(13)10-5-4-6-
    11(9-10)14(15)16/h2-9H,1H
    3,(H,15,16);
    COUUHAJQLHMNJM-UHFFFAOYSA-N    		 COc1ccccc1c2cccc(c2)C(O)=O; COc1ccccc1c2
    cccc(c2)C(=O)O    		 3-(2-methoxyphenyl)benzoic acid
    19283 EAL
    CHEMBL577
    DB09477
    ZINC000003812851    		 2 C18 H24 N2 O5 InChI=1S/C18H24N2O5/c1-12
    (16(21)20-11-5-8-15(20)18
    (24)25)19-14(17(22)23)10-
    9-13-6-3-2-4-7-13/h2-4,6-
    7,12,14-15,19H,5,8-11H2,1
    H3,(H,22,23)(H,24,25)/t12
    -,14-,15-/m0/s1;
    LZFZMUMEGBBDTC-QEJZJMRPSA-N    		 CC(C(=O)N1CCCC1C(=O)O)NC(CCc2ccccc2)C(=O
    )O; C[CH](N[CH](CCc1ccccc1)C(O)=O)C(=O)N
    2CCC[CH]2C(O)=O; O=C(O)C2N(C(=O)C(NC(C(=
    O)O)CCc1ccccc1)C)CCC2; C[C@H](N[C@@H](CC
    c1ccccc1)C(O)=O)C(=O)N2CCC[C@H]2C(O)=O;
    C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H](C
    Cc2ccccc2)C(=O)O    		 1-((2S)-2-{[(1S)-1-CARBOXY-3-PHENYLPROPYL]AMINO}PROPANOYL)-L-PROLINE;
    ENALAPRILAT INHIBITOR
    19284 EAM
    CHEMBL1232461
    DB16239
    ZINC000058655571    		 6 C22 H22 Cl N5 O2 InChI=1S/C22H22ClN5O2/c1-
    4-24-20(29)12-18-22-27-26
    -13(2)28(22)19-10-9-16(30
    -3)11-17(19)21(25-18)14-5
    -7-15(23)8-6-14/h5-11,18H
    ,4,12H2,1-3H3,(H,24,29)/t
    18-/m0/s1;
    AAAQFGUYHFJNHI-SFHVURJKSA-N    		 Clc4ccc(C1=NC(c3nnc(n3c2c1cc(OC)cc2)C)CC
    (=O)NCC)cc4; CCNC(=O)CC1c2nnc(n2-c3ccc(c
    c3C(=N1)c4ccc(cc4)Cl)OC)C; CCNC(=O)C[C@H
    ]1c2nnc(n2-c3ccc(cc3C(=N1)c4ccc(cc4)Cl)O
    C)C; CCNC(=O)C[CH]1N=C(c2ccc(Cl)cc2)c3cc
    (OC)ccc3n4c(C)nnc14; CCNC(=O)C[C@@H]1N=C
    (c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14    		 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
    19285 EAN 0 C13 H17 N2 O8 P InChI=1S/C13H17N2O8P/c1-6
    -5-15(11(17)14-9(6)16)8-4
    -12(18)2-7-3-13(7,10(12)2
    2-8)23-24(19,20)21/h5,7-8
    ,10,18H,2-4H2,1H3,(H,14,1
    6,17)(H2,19,20,21)/t7-,8-
    ,10+,12+,13-/m1/s1;
    GOQODLUGMVNILT-ZIDZYHNGSA-N    		 CC1=CN(C(=O)NC1=O)C2CC3(CC4CC4(C3O2)OP(=
    O)(O)O)O; CC1=CN([CH]2C[C]3(O)C[CH]4C[C]
    4(O[P](O)(O)=O)[CH]3O2)C(=O)NC1=O; CC1=C
    N([C@H]2C[C@@]3(O)C[C@@H]4C[C@]4(O[P](O)
    (O)=O)[C@H]3O2)C(=O)NC1=O; CC1=CN(C(=O)N
    C1=O)[C@H]2C[C@]3(C[C@@H]4C[C@@]4([C@H]3
    O2)OP(=O)(O)O)O    		 [(1~{S},2~{R},4~{R},6~{S},8~{R})-8-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-6-oxidanyl-9-oxatricyclo[4.3.0.0^{2,4}]nonan-2-yl] dihydrogen phosphate
    19286 EAO
    CHEMBL167055
    ZINC000035645588    		 1 C12 H11 N O6 InChI=1S/C12H11NO6/c1-6(1
    4)9(7(2)15)3-8-4-10(13(18
    )19)12(17)11(16)5-8/h3-5,
    16-17H,1-2H3;
    UPMRZALMHVUCIN-UHFFFAOYSA-N    		 CC(=O)C(=Cc1cc(c(c(c1)O)O)[N+](=O)[O-])C
    (=O)C; CC(=O)C(=Cc1cc(O)c(O)c(c1)[N+]([O
    -])=O)C(C)=O    		 3-(3,4-dihydroxy-5-nitrobenzylidene)pentane-2,4-dione
    19287 EAP
    DB02907
    ZINC000006360400    		 0 C2 H6 N O4 P InChI=1S/C2H6NO4P/c3-1-2-
    7-8(4,5)6/h1-2H,3H2,(H2,4
    ,5,6)/b2-1+;
    KYMLMTPYCDIFEC-OWOJBTEDSA-N    		 NC=CO[P](O)(O)=O; N/C=C/O[P](O)(O)=O; C(
    =COP(=O)(O)O)N; O=P(O\C=C\N)(O)O    		 2-AMINO-VINYL-PHOSPHATE
    19288 EAQ 2 C20 H21 N6 O InChI=1S/C20H21N6O/c1-20(
    2,3)16-6-4-13(8-21-16)19(
    27)25-17-12-26-11-14(5-7-
    18(26)24-17)15-9-22-23-10
    -15/h4-12,24H,1-3H3,(H,22
    ,23)(H,25,27);
    DAHRTDKHKWJXCL-UHFFFAOYSA-N    		 CC(C)(C)c1ccc(cn1)C(=O)Nc2[nH]c3ccc(c[n]
    3c2)c4c[nH]nc4; CC(C)(C)c1ccc(cn1)C(=O)N
    C2=C[N]3=C(N2)C=CC(=C3)c4c[nH]nc4    		 6-~{tert}-butyl-~{N}-[6-(1~{H}-pyrazol-4-yl)-1~{H}-imidazo[1,2-a]pyridin-2-yl]pyridine-3-carboxamide
    19289 EAR
    CHEMBL4529959    		 1 C17 H16 Cl N3 O3 InChI=1S/C17H16ClN3O3/c1-
    3-24-16(23)10-20-11(2)8-1
    5(22)21-9-14(19-17(20)21)
    12-4-6-13(18)7-5-12/h4-9H
    ,3,10H2,1-2H3;
    RLGJDVZNHWILQI-UHFFFAOYSA-N    		 CCOC(=O)CN1C(=CC(=O)n2cc(nc12)c3ccc(Cl)c
    c3)C; CCOC(=O)CN1c2nc(cn2C(=O)C=C1C)c3cc
    c(cc3)Cl    		 ethyl 2-[2-(4-chlorophenyl)-7-methyl-5-oxidanylidene-imidazo[1,2-a]pyrimidin-8-yl]ethanoate
    19290 EAS
    CHEMBL4167713    		 1 C25 H27 Cl2 N5 O InChI=1S/C25H27Cl2N5O/c26
    -17-1-3-23-20(10-17)15(12
    -29-23)9-22(28)25(33)31-1
    9-5-7-32(8-6-19)14-16-13-
    30-24-4-2-18(27)11-21(16)
    24/h1-4,10-13,19,22,29-30
    H,5-9,14,28H2,(H,31,33)/t
    22-/m0/s1;
    BJPLGTMYTDRCKD-QFIPXVFZSA-N    		 c1cc2c(cc1Cl)c(c[nH]2)C[C@@H](C(=O)NC3CC
    N(CC3)Cc4c[nH]c5c4cc(cc5)Cl)N; N[C@@H](C
    c1c[nH]c2ccc(Cl)cc12)C(=O)NC3CCN(CC3)Cc4
    c[nH]c5ccc(Cl)cc45; c1cc2c(cc1Cl)c(c[nH]
    2)CC(C(=O)NC3CCN(CC3)Cc4c[nH]c5c4cc(cc5)
    Cl)N; N[CH](Cc1c[nH]c2ccc(Cl)cc12)C(=O)N
    C3CCN(CC3)Cc4c[nH]c5ccc(Cl)cc45; n5c1ccc
    (Cl)cc1c(CC(C(NC4CCN(Cc3c2c(ccc(Cl)c2)nc
    3)CC4)=O)N)c5    		 5-chloro-N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-L-tryptophanamide
    19291 EAT
    CHEMBL2407928    		 2 C12 H15 N3 O2 InChI=1S/C12H15N3O2/c1-6-
    10(16)11(17)9(13-6)12-14-
    7-4-2-3-5-8(7)15-12/h2-6,
    9-11,13,16-17H,1H3,(H,14,
    15)/t6-,9+,10+,11-/m0/s1;
    WKDUAKZZRFRSAE-HCPDIIQCSA-N    		 OC3C(c2nc1ccccc1n2)NC(C)C3O; CC1C(C(C(N1
    )c2[nH]c3ccccc3n2)O)O; C[C@H]1[C@H]([C@H
    ]([C@@H](N1)c2[nH]c3ccccc3n2)O)O; C[CH]1
    N[CH]([CH](O)[CH]1O)c2[nH]c3ccccc3n2; C[
    C@@H]1N[C@H]([C@H](O)[C@@H]1O)c2[nH]c3cc
    ccc3n2    		 (2S,3S,4R,5S)-2-(1H-benzimidazol-2-yl)-5-methylpyrrolidine-3,4-diol
    19292 EAU
    CHEMBL4208241    		 2 C16 H21 N7 O2 InChI=1S/C16H21N7O2/c17-1
    3-12(15(24)22-16(18)19)20
    -11(10-6-5-9-25-10)14(21-
    13)23-7-3-1-2-4-8-23/h5-6
    ,9H,1-4,7-8H2,(H2,17,21)(
    H4,18,19,22,24);
    XDWIBAHBFLHWJO-UHFFFAOYSA-N    		 [H]/N=C(/N)\NC(=O)c1c(nc(c(n1)c2ccco2)N3
    CCCCCC3)N; NC(=N)NC(=O)c1nc(c2occc2)c(nc
    1N)N3CCCCCC3; c1cc(oc1)c2c(nc(c(n2)C(=O)
    NC(=N)N)N)N3CCCCCC3    		 3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(furan-2-yl)pyrazine-2-carboxamide
    19293 EAV
    CHEMBL4175584    		 1 C26 H30 Cl N5 O InChI=1S/C26H30ClN5O/c1-1
    6-2-4-21-17(13-30-25(21)1
    0-16)11-23(28)26(33)31-20
    -6-8-32(9-7-20)15-18-14-2
    9-24-5-3-19(27)12-22(18)2
    4/h2-5,10,12-14,20,23,29-
    30H,6-9,11,15,28H2,1H3,(H
    ,31,33)/t23-/m0/s1;
    OWWMFASLJBNPBO-QHCPKHFHSA-N    		 Cc1ccc2c(C[C@H](N)C(=O)NC3CCN(CC3)Cc4c[n
    H]c5ccc(Cl)cc45)c[nH]c2c1; Cc1ccc2c(C[CH
    ](N)C(=O)NC3CCN(CC3)Cc4c[nH]c5ccc(Cl)cc4
    5)c[nH]c2c1; N(C(C(Cc2c1ccc(C)cc1nc2)N)=
    O)C3CCN(CC3)Cc4c5c(nc4)ccc(Cl)c5; Cc1ccc
    2c(c1)[nH]cc2C[C@@H](C(=O)NC3CCN(CC3)Cc4
    c[nH]c5c4cc(cc5)Cl)N; Cc1ccc2c(c1)[nH]cc
    2CC(C(=O)NC3CCN(CC3)Cc4c[nH]c5c4cc(cc5)C
    l)N    		 N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-6-methyl-L-tryptophanamide
    19294 EAW
    ZINC000020255888    		 2 C10 H13 Br N2 O2 S InChI=1S/C10H13BrN2O2S/c1
    1-9-5-1-2-6-10(9)12-16(14
    ,15)13-7-3-4-8-13/h1-2,5-
    6,12H,3-4,7-8H2;
    SKZKXVWQIHWABR-UHFFFAOYSA-N    		 Brc1ccccc1N[S](=O)(=O)N2CCCC2; c1ccc(c(c
    1)NS(=O)(=O)N2CCCC2)Br    		 N-(2-bromophenyl)pyrrolidine-1-sulfonamide
    19295 EAX
    ZINC000000901063    		 5 C4 H8 O5 InChI=1S/C4H8O5/c5-1-2(6)
    3(7)4(8)9/h2-3,5-7H,1H2,(
    H,8,9)/t2-,3-/m1/s1;
    JPIJQSOTBSSVTP-PWNYCUMCSA-N    		 OC[CH](O)[CH](O)C(O)=O; C([C@H]([C@H](C(
    =O)O)O)O)O; O=C(O)C(O)C(O)CO; OC[C@@H](O
    )[C@@H](O)C(O)=O; C(C(C(C(=O)O)O)O)O    		 (2R,3R)-2,3,4-trihydroxybutanoic acid;
    erythronic acid
    19296 EAY 1 C7 H7 N O4 InChI=1S/C7H7NO4/c8-5-4(6
    (9)10)2-1-3-12-7(5)11/h1-
    3,7-8,11H,(H,9,10)/b8-5+/
    t7-/m1/s1;
    UYPQDLOIVBUHNZ-KBUNYLKBSA-N    		 [H]/N=C\1/[C@@H](OC=CC=C1C(=O)O)O; O[CH]
    1OC=CC=C(C(O)=O)C1=N; O[C@@H]1OC=CC=C(C(
    O)=O)C1=N; [N@H]=C1C(C(O)=O)=CC=COC1O; C
    1=COC(C(=N)C(=C1)C(=O)O)O    		 (2R,3E)-2-hydroxy-3-imino-2,3-dihydrooxepine-4-carboxylic acid
    19297 EAZ
    CHEMBL5287080    		 3 C19 H24 N4 O InChI=1S/C19H24N4O/c1-12(
    2)6-16(20)11-24-17-7-15(9
    -21-10-17)14-4-5-19-18(8-
    14)13(3)22-23-19/h4-5,7-1
    0,12,16H,6,11,20H2,1-3H3,
    (H,22,23)/t16-/m0/s1;
    CEDLXWRFEZCVEU-INIZCTEOSA-N    		 Cc1c2cc(ccc2n[nH]1)c3cc(cnc3)OCC(CC(C)C)
    N; Cc1c2cc(ccc2n[nH]1)c3cc(cnc3)OC[C@H](
    CC(C)C)N; CC(C)C[C@H](N)COc1cncc(c1)c2cc
    c3n[nH]c(C)c3c2; CC(C)C[CH](N)COc1cncc(c
    1)c2ccc3n[nH]c(C)c3c2    		 (2~{S})-4-methyl-1-[5-(3-methyl-2~{H}-indazol-5-yl)pyridin-3-yl]oxy-pentan-2-amine
    19298 EB0
    CHEMBL3780398
    ZINC000001463014    		 1 C19 H15 F N2 O3 S InChI=1S/C19H15FN2O3S/c1-
    2-22-16-10-11-17(14-4-3-5
    -15(18(14)16)19(22)23)26(
    24,25)21-13-8-6-12(20)7-9
    -13/h3-11,21H,2H2,1H3;
    SUFMFRWLORNKTP-UHFFFAOYSA-N    		 CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)(=O)Nc4
    ccc(F)cc4; CCN1c2ccc(c3c2c(ccc3)C1=O)S(=
    O)(=O)Nc4ccc(cc4)F; CCN2C(=O)c1c3c(ccc1)
    c(ccc23)S(=O)(=O)Nc4ccc(F)cc4    		 1-ethyl-N-(4-fluorophenyl)-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide
    19299 EB1
    CHEMBL1908376
    DB04258
    ZINC000003925433    		 1 C30 H46 O3 InChI=1S/C30H46O3/c1-6-30
    (33,7-2)18-9-8-11-21(3)26
    -15-16-27-23(12-10-17-29(
    26,27)5)13-14-24-19-25(31
    )20-28(32)22(24)4/h8-9,11
    ,13-14,18,21,25-28,31-33H
    ,4,6-7,10,12,15-17,19-20H
    2,1-3,5H3/b11-8+,18-9+,23
    -13+,24-14-/t21-,25-,26-,
    27+,28+,29-/m1/s1;
    LVLLALCJVJNGQQ-SEODYNFXSA-N    		 OC3C(=C)/C(=C\C=C1/CCCC2(C)C(C(\C=C\C=C\
    C(O)(CC)CC)C)CCC12)CC(O)C3; CCC(O)(CC)C=
    CC=C[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C
    3C[CH](O)C[CH](O)C3=C; CCC(CC)(C=C\C=C\[
    C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\
    C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)O; CCC(O
    )(CC)/C=C/C=C/[C@@H](C)[C@H]1CC[C@H]2C(/
    CCC[C@]12C)=C/C=C3/C[C@@H](O)C[C@H](O)C3
    =C; CCC(CC)(C=CC=CC(C)C1CCC2C1(CCCC2=CC=
    C3CC(CC(C3=C)O)O)C)O    		 SEOCALCITOL;
    5-{2-[1-(6-ETHYL-6-HYDROXY-1-METHYL-OCTA-2,4-DIENYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLO HEXANE-1,3-DIOL;
    22-24-DIENE-24A,26A,27A,TRIHOMO-1ALPHA,25-DIHYDROXYVITAMIN D3
    19300 EB2
    CHEMBL3781752
    ZINC000263621072    		 1 C20 H24 N2 O3 S InChI=1S/C20H24N2O3S/c1-2
    -22-17-12-13-18(15-10-7-1
    1-16(19(15)17)20(22)23)26
    (24,25)21-14-8-5-3-4-6-9-
    14/h7,10-14,21H,2-6,8-9H2
    ,1H3;
    TWESOBGJQLUFED-UHFFFAOYSA-N    		 CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)(=O)NC4
    CCCCCC4; CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)
    (=O)NC4CCCCCC4; C1CCCCCC1NS(=O)(c2c4c3c(
    cc2)N(C(c3ccc4)=O)CC)=O    		 N-cycloheptyl-1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide
    19301 EB3
    CHEMBL3781471
    ZINC000000956877    		 1 C19 H22 N2 O3 S InChI=1S/C19H22N2O3S/c1-2
    -21-16-11-12-17(14-9-6-10
    -15(18(14)16)19(21)22)25(
    23,24)20-13-7-4-3-5-8-13/
    h6,9-13,20H,2-5,7-8H2,1H3;
    JFSBLFHOLQSPDO-UHFFFAOYSA-N    		 CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)NC4CC
    CCC4; CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)(
    =O)NC4CCCCC4; C1C(CCCC1)NS(=O)(c3ccc2N(C
    (c4c2c3ccc4)=O)CC)=O    		 N-cyclohexyl-1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide
    19302 EB4
    CHEMBL432995    		 20 C30 H27 N3 O15 InChI=1S/C30H27N3O15/c34-
    19-7-1-4-13(22(19)37)25(4
    0)31-16-10-46-29(44)18(33
    -27(42)15-6-3-9-21(36)24(
    15)39)12-48-30(45)17(11-4
    7-28(16)43)32-26(41)14-5-
    2-8-20(35)23(14)38/h1-9,1
    6-18,34-39H,10-12H2,(H,31
    ,40)(H,32,41)(H,33,42)/t1
    6-,17-,18-/m0/s1;
    SERBHKJMVBATSJ-BZSNNMDCSA-N    		 O=C2OCC(C(=O)OCC(C(=O)OCC2NC(=O)c1cccc(O
    )c1O)NC(=O)c3cccc(O)c3O)NC(=O)c4cccc(O)c
    4O; c1cc(c(c(c1)O)O)C(=O)NC2COC(=O)C(COC
    (=O)C(COC2=O)NC(=O)c3cccc(c3O)O)NC(=O)c4
    cccc(c4O)O; Oc1cccc(C(=O)N[C@H]2COC(=O)[
    C@H](COC(=O)[C@H](COC2=O)NC(=O)c3cccc(O)
    c3O)NC(=O)c4cccc(O)c4O)c1O; c1cc(c(c(c1)
    O)O)C(=O)N[C@H]2COC(=O)[C@H](COC(=O)[C@H
    ](COC2=O)NC(=O)c3cccc(c3O)O)NC(=O)c4cccc
    (c4O)O; Oc1cccc(C(=O)N[CH]2COC(=O)[CH](C
    OC(=O)[CH](COC2=O)NC(=O)c3cccc(O)c3O)NC(
    =O)c4cccc(O)c4O)c1O    		 N,N',N''-[(3S,7S,11S)-2,6,10-trioxo-1,5,9-trioxacyclododecane-3,7,11-triyl]tris(2,3-dihydroxybenzamide);
    Enterobactin
    19303 EB5
    CHEMBL3780093
    ZINC000005598026    		 1 C15 H16 N2 O3 S InChI=1S/C15H16N2O3S/c1-3
    -16-21(19,20)13-9-8-12-14
    -10(13)6-5-7-11(14)15(18)
    17(12)4-2/h5-9,16H,3-4H2,
    1-2H3;
    AQNBGQLJCYVCBR-UHFFFAOYSA-N    		 CCNS(=O)(c2ccc1N(C(c3c1c2ccc3)=O)CC)=O;
    CCN[S](=O)(=O)c1ccc2N(CC)C(=O)c3cccc1c23
    ; CCNS(=O)(=O)c1ccc2c3c1cccc3C(=O)N2CC    		 N,1-diethyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide
    19304 EB6 1 C33 H27 N O7 InChI=1S/C33H27NO7/c1-39-
    26-18-14-23(30(35)21-26)1
    5-19-31(36)41-25-16-12-22
    (13-17-25)20-29(33(38)40-
    2)34-28-11-7-6-10-27(28)3
    2(37)24-8-4-3-5-9-24/h3-1
    4,16-18,21,29,34-35H,20H2
    ,1-2H3/t29-/m0/s1;
    CEHNFAIQCQNZKE-LJAQVGFWSA-N    		 COC(=O)[CH](Cc1ccc(OC(=O)C#Cc2ccc(OC)cc2
    O)cc1)Nc3ccccc3C(=O)c4ccccc4; COc1ccc(c(
    c1)O)C#CC(=O)Oc2ccc(cc2)C[C@@H](C(=O)OC)
    Nc3ccccc3C(=O)c4ccccc4; COC(=O)[C@H](Cc1
    ccc(OC(=O)C#Cc2ccc(OC)cc2O)cc1)Nc3ccccc3
    C(=O)c4ccccc4; COc1ccc(c(c1)O)C#CC(=O)Oc
    2ccc(cc2)CC(C(=O)OC)Nc3ccccc3C(=O)c4cccc
    c4    		 methyl (2~{S})-3-[4-[3-(4-methoxy-2-oxidanyl-phenyl)prop-2-ynoyloxy]phenyl]-2-[[2-(phenylcarbonyl)phenyl]amino]propanoate
    19305 EB7
    CHEMBL3780706
    ZINC000263620618    		 1 C19 H14 Cl F N2 O3 S InChI=1S/C19H14ClFN2O3S/c
    1-2-23-16-8-7-15(12-4-3-5
    -13(18(12)16)19(23)24)22-
    27(25,26)17-9-6-11(21)10-
    14(17)20/h3-10,22H,2H2,1H
    3;
    JRNIXDMQFKHQLE-UHFFFAOYSA-N    		 CCN1C(=O)c2cccc3c(N[S](=O)(=O)c4ccc(F)cc
    4Cl)ccc1c23; CCN1c2ccc(c3c2c(ccc3)C1=O)N
    S(=O)(=O)c4ccc(cc4Cl)F; Clc1cc(F)ccc1S(=
    O)(=O)Nc2c4c3c(cc2)N(C(c3ccc4)=O)CC    		 2-chloro-N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)-4-fluorobenzenesulfonamide
    19306 EB8
    CHEMBL3780234
    ZINC000263621250    		 1 C21 H18 N2 O5 S InChI=1S/C21H18N2O5S/c1-3
    -23-17-12-11-16(13-8-6-9-
    15(19(13)17)20(23)24)22-2
    9(26,27)18-10-5-4-7-14(18
    )21(25)28-2/h4-12,22H,3H2
    ,1-2H3;
    XYXMTYNVLDJNPM-UHFFFAOYSA-N    		 CCN1C(=O)c2cccc3c(N[S](=O)(=O)c4ccccc4C(
    =O)OC)ccc1c23; CCN1c2ccc(c3c2c(ccc3)C1=O
    )NS(=O)(=O)c4ccccc4C(=O)OC; CCN1c3c2c(C1
    =O)cccc2c(cc3)NS(=O)(c4c(cccc4)C(OC)=O)=
    O    		 methyl 2-[(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfamoyl]benzoate
    19307 EB9
    CHEMBL3781755
    ZINC000000754466    		 1 C19 H16 N2 O3 S InChI=1S/C19H16N2O3S/c1-2
    -21-17-12-11-16(14-9-6-10
    -15(18(14)17)19(21)22)20-
    25(23,24)13-7-4-3-5-8-13/
    h3-12,20H,2H2,1H3;
    LIRJKOSHTDJEPJ-UHFFFAOYSA-N    		 CCN1c2ccc(c3c2c(ccc3)C1=O)NS(=O)(=O)c4cc
    ccc4; CCN1C(=O)c2cccc3c(N[S](=O)(=O)c4cc
    ccc4)ccc1c23; CCN2C(=O)c1c3c(ccc1)c(ccc2
    3)NS(=O)(=O)c4ccccc4    		 N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)benzenesulfonamide
    19308 EBB
    CHEMBL5186007    		 4 C15 H14 N4 O S InChI=1S/C15H14N4OS/c1-9-
    4-5-11-13(10(9)2)18-12(19
    -14(11)20)8-21-15-16-6-3-
    7-17-15/h3-7H,8H2,1-2H3,(
    H,18,19,20);
    NHFMMPLQVIZDPX-UHFFFAOYSA-N    		 Cc1ccc2C(=O)NC(=Nc2c1C)CSc3ncccn3; Cc1cc
    c2c(c1C)N=C(NC2=O)CSc3ncccn3    		 7,8-dimethyl-2-(pyrimidin-2-ylsulfanylmethyl)-3~{H}-quinazolin-4-one
    19309 EBC
    CHEMBL1911792
    ZINC000004748387    		 1 C6 H10 I2 N2 O2 InChI=1S/C6H10I2N2O2/c7-3
    -5(11)9-1-2-10-6(12)4-8/h
    1-4H2,(H,9,11)(H,10,12);
    RLFPCLMBTQOMLI-UHFFFAOYSA-N    		 ICC(=O)NCCNC(=O)CI; C(CNC(=O)CI)NC(=O)CI
    ; O=C(NCCNC(=O)CI)CI    		 N,N'-ethane-1,2-diylbis(2-iodoacetamide)
    19310 EBD
    ZINC000044460275    		 1 C19 H19 N7 InChI=1S/C19H19N7/c1-12-1
    1-21-19(22-15-6-2-13(3-7-
    15)8-9-20)24-18(12)23-17-
    10-16(25-26-17)14-4-5-14/
    h2-3,6-7,10-11,14H,4-5,8H
    2,1H3,(H3,21,22,23,24,25,
    26);
    IGDWIVFULVHAOF-UHFFFAOYSA-N    		 Cc1cnc(nc1Nc2cc([nH]n2)C3CC3)Nc4ccc(cc4)
    CC#N; Cc1cnc(Nc2ccc(CC#N)cc2)nc1Nc3cc([n
    H]n3)C4CC4    		 [4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-2-yl}amino)phenyl]acetonitrile
    19311 EBE 3 C19 H16 F N3 O2 InChI=1S/C19H16FN3O2/c1-1
    2-21-10-15(11-22-12)13-6-
    8-14(9-7-13)18(19(24)23-2
    5)16-4-2-3-5-17(16)20/h2-
    11,18,25H,1H3,(H,23,24)/t
    18-/m0/s1;
    SFXMVIQZYOMYOF-SFHVURJKSA-N    		 Cc1ncc(cn1)c2ccc(cc2)[C@H](C(=O)NO)c3ccc
    cc3F; Cc1ncc(cn1)c2ccc(cc2)[C@@H](c3cccc
    c3F)C(=O)NO; Cc1ncc(cn1)c2ccc(cc2)C(c3cc
    ccc3F)C(=O)NO; Cc1ncc(cn1)c2ccc(cc2)[CH]
    (C(=O)NO)c3ccccc3F    		 (2~{S})-2-(2-fluorophenyl)-2-[4-(2-methylpyrimidin-5-yl)phenyl]-~{N}-oxidanyl-ethanamide
    19312 EBF
    CHEMBL49732
    ZINC000000391177    		 1 C10 H8 O3 InChI=1S/C10H8O3/c1-12-8-
    4-2-7-3-5-10(11)13-9(7)6-
    8/h2-6H,1H3;
    LIIALPBMIOVAHH-UHFFFAOYSA-N    		 COc1ccc2C=CC(=O)Oc2c1; COc1ccc2c(c1)OC(=
    O)C=C2    		 7-methoxychromen-2-one
    19313 EBG
    DB02645
    ZINC000033821285    		 4 C10 H18 O7 InChI=1S/C10H18O7/c11-3-6
    -7(12)8(13)9(14)10(17-6)1
    5-2-1-5-4-16-5/h5-14H,1-4
    H2/t5-,6+,7+,8-,9+,10-/m0
    /s1;
    RZSIARIQGABJJE-DLXYEPTOSA-N    		 OC[C@H]1O[C@H](OCC[C@H]2CO2)[C@H](O)[C@@
    H](O)[C@@H]1O; C1C(O1)CCOC2C(C(C(C(O2)CO
    )O)O)O; OC[CH]1O[CH](OCC[CH]2CO2)[CH](O)
    [CH](O)[CH]1O; O(CCC1OC1)C2OC(C(O)C(O)C2
    O)CO; C1[C@@H](O1)CCO[C@@H]2[C@@H]([C@H]
    ([C@@H]([C@H](O2)CO)O)O)O    		 2-[(2S)-oxiran-2-yl]ethyl alpha-D-glucopyranoside;
    2-HYDROXYMETHYL-6-(2-OXIRANYL-ETHOXY)-TETRAHYDRO-PYRAN-3,4,5-TRIOL;
    3,4-EPOXYBUTYL-ALPHA-D-GLUCOPYRANOSIDE;
    2-[(2S)-oxiran-2-yl]ethyl alpha-D-glucoside;
    2-[(2S)-oxiran-2-yl]ethyl D-glucoside;
    2-[(2S)-oxiran-2-yl]ethyl glucoside
    19314 EBH
    DB03335
    ZINC000003861677    		 4 C3 H7 Br O InChI=1S/C3H7BrO/c1-3(5)2
    -4/h3,5H,2H2,1H3/t3-/m0/s
    1;
    WEGOLYBUWCMMMY-VKHMYHEASA-N    		 C[C@H](O)CBr; C[C@@H](CBr)O; CC(CBr)O; C
    [CH](O)CBr; BrCC(O)C    		 (2S)-1-bromopropan-2-ol
    19315 EBI
    CHEMBL575448
    DB15399
    ZINC000043203317    		 1 C23 H24 F N9 O InChI=1S/C23H24FN9O/c1-23
    (21(34)26-15-7-8-18(24)25
    -13-15)9-3-10-32(23)22-28
    -20(17-4-2-11-33(17)31-22
    )27-19-12-16(29-30-19)14-
    5-6-14/h2,4,7-8,11-14H,3,
    5-6,9-10H2,1H3,(H,26,34)(
    H2,27,28,29,30,31)/t23-/m
    0/s1;
    LQVXSNNAFNGRAH-QHCPKHFHSA-N    		 CC1(CCCN1c2nc(c3cccn3n2)Nc4cc(n[nH]4)C5C
    C5)C(=O)Nc6ccc(nc6)F; C[C]1(CCCN1c2nn3cc
    cc3c(Nc4[nH]nc(c4)C5CC5)n2)C(=O)Nc6ccc(F
    )nc6; C[C@]1(CCCN1c2nn3cccc3c(Nc4[nH]nc(
    c4)C5CC5)n2)C(=O)Nc6ccc(F)nc6; C[C@]1(CC
    CN1c2nc(c3cccn3n2)Nc4cc(n[nH]4)C5CC5)C(=
    O)Nc6ccc(nc6)F; Fc1ncc(cc1)NC(=O)C6(N(c3
    nn2c(ccc2)c(n3)Nc4cc(nn4)C5CC5)CCC6)C    		 1-{4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}-N-(6-fluoropyridin-3-yl)-2-methyl-L-proli namide;
    BMS-754807
    19316 EBJ
    ZINC000012405203    		 4 C2 H3 N3 S InChI=1S/C2H3N3S/c6-2-1-3
    -5-4-2/h1H,(H2,3,4,5,6);
    LLCOQBODWBFTDD-UHFFFAOYSA-N    		 Sc1nnnc1; Sc1[nH]nnc1; c1c([nH]nn1)S 1H-1,2,3-triazole-5-thiol
    19317 EBK
    CHEMBL3357688
    ZINC000140233955    		 2 C22 H26 Cl2 N6 O2 S InChI=1S/C22H26Cl2N6O2S/c
    1-14-21(15(2)29(4)26-14)2
    7-33(31,32)22-18(23)11-17
    (12-19(22)24)16-5-6-25-20
    (13-16)30-9-7-28(3)8-10-3
    0/h5-6,11-13,27H,7-10H2,1
    -4H3;
    GQRWEJRYCBEXLY-UHFFFAOYSA-N    		 CN1CCN(CC1)c2cc(ccn2)c3cc(Cl)c(c(Cl)c3)[
    S](=O)(=O)Nc4c(C)nn(C)c4C; Cc1c(c(n(n1)C
    )C)NS(=O)(=O)c2c(cc(cc2Cl)c3ccnc(c3)N4CC
    N(CC4)C)Cl    		 2,6-bis(chloranyl)-4-[2-(4-methylpiperazin-1-yl)pyridin-4-yl]-~{N}-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
    19318 EBL
    CHEMBL5205388    		 1 C26 H29 Cl F2 N6 O3 InChI=1S/C26H29ClF2N6O3/c
    1-13-7-16(36)11-35(10-13)
    25-30-9-18(27)23(33-25)31
    -15-5-6-19-17(8-15)20-21(
    24(37)34(19)2)38-12-26(28
    ,29)22(32-20)14-3-4-14/h5
    -6,8-9,13-14,16,22,32,36H
    ,3-4,7,10-12H2,1-2H3,(H,3
    0,31,33)/t13-,16+,22-/m0/
    s1;
    GSGDUDAFETZSPM-IATAILRESA-N    		 C[C@H]1C[C@@H](O)CN(C1)c2ncc(Cl)c(Nc3ccc
    4N(C)C(=O)C5=C(N[C@@H](C6CC6)C(F)(F)CO5)
    c4c3)n2; C[CH]1C[CH](O)CN(C1)c2ncc(Cl)c(
    Nc3ccc4N(C)C(=O)C5=C(N[CH](C6CC6)C(F)(F)
    CO5)c4c3)n2; C[C@H]1C[C@H](CN(C1)c2ncc(c
    (n2)Nc3ccc4c(c3)C5=C(C(=O)N4C)OCC([C@@H]
    (N5)C6CC6)(F)F)Cl)O; CC1CC(CN(C1)c2ncc(c
    (n2)Nc3ccc4c(c3)C5=C(C(=O)N4C)OCC(C(N5)C
    6CC6)(F)F)Cl)O    		 (2~{S})-10-[[5-chloranyl-2-[(3~{S},5~{R})-3-methyl-5-oxidanyl-piperidin-1-yl]pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-bis(fluoranyl)-7-methyl-2,4-dihydro-1~{H}-[1,4]oxazepino[2,3-c]quinolin-6-one
    19319 EBM
    ZINC000000288523    		 2 C10 H12 I N O InChI=1S/C10H12INO/c1-7(2
    )12-10(13)8-5-3-4-6-9(8)1
    1/h3-7H,1-2H3,(H,12,13);
    PSGIDUPRPSJZRV-UHFFFAOYSA-N    		 CC(C)NC(=O)c1ccccc1I 2-iodo-N-(1-methylethyl)benzamide
    19320 EBN
    CHEMBL3344321    		 1 C28 H46 Cl2 N8 O3 InChI=1S/C28H46Cl2N8O3/c2
    9-21-12-9-19(15-22(21)30)
    16-25(39)37-24(6-2-4-14-3
    2)27(41)38-23(5-1-3-13-31
    )26(40)35-17-18-7-10-20(1
    1-8-18)36-28(33)34/h9,12,
    15,18,20,23-24H,1-8,10-11
    ,13-14,16-17,31-32H2,(H,3
    5,40)(H,37,39)(H,38,41)(H
    4,33,34,36)/t18-,20-,23-,
    24-/m0/s1;
    OWKCLMWSCHVRNJ-BTDFZRAWSA-N    		 NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)Cc1cc
    c(Cl)c(Cl)c1)C(=O)NC[C@H]2CC[C@@H](CC2)N
    C(N)=N; NCCCC[CH](NC(=O)[CH](CCCCN)NC(=O
    )Cc1ccc(Cl)c(Cl)c1)C(=O)NC[CH]2CC[CH](CC
    2)NC(N)=N; c1cc(c(cc1CC(=O)NC(CCCCN)C(=O
    )NC(CCCCN)C(=O)NCC2CCC(CC2)NC(=N)N)Cl)Cl
    ; [H]/N=C(\N)/NC1CCC(CC1)CNC(=O)[C@H](CC
    CCN)NC(=O)[C@H](CCCCN)NC(=O)Cc2ccc(c(c2)
    Cl)Cl; Clc1ccc(cc1Cl)CC(=O)NC(C(=O)NC(C(
    =O)NCC2CCC(NC(=[N@H])N)CC2)CCCCN)CCCCN    		 (S)-6-amino-N-((S)-6-amino-1-(((1r,4S)-4-guanidinocyclohexyl)methylamino)-1-oxohexan-2-yl)-2-(2-(3,4-dichlorophenyl)acetamido)hexanamide;
    3,4-dichlorophenylacetyl-Lys-Lys-GCMA
    19321 EBO 8 C16 H24 N3 O8 P S InChI=1S/C16H24N3O8PS/c1-
    9-14(20)11(10(6-18-9)8-28
    (25,26)27)7-19-13(16(23)2
    4)3-5-29-4-2-12(17)15(21)
    22/h6-7,12-13,20H,2-5,8,1
    7H2,1H3,(H,21,22)(H,23,24
    )(H2,25,26,27)/b19-7+/t12
    -,13-/m0/s1;
    QGHPUHOZHNBFHZ-VNBISDOUSA-N    		 Cc1c(c(c(cn1)CP(=O)(O)O)/C=N/[C@@H](CCSC
    C[C@@H](C(=O)O)N)C(=O)O)O; Cc1ncc(C[P](O
    )(O)=O)c(C=N[CH](CCSCC[CH](N)C(O)=O)C(O)
    =O)c1O; Cc1ncc(C[P](O)(O)=O)c(C=N[C@@H](
    CCSCC[C@H](N)C(O)=O)C(O)=O)c1O; Cc1c(c(c
    (cn1)CP(=O)(O)O)C=NC(CCSCCC(C(=O)O)N)C(=
    O)O)O    		 (2~{S})-2-azanyl-4-[(3~{S})-3-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonomethyl)pyridin-4-yl]methylideneamino]-4-oxidanyl-4-oxidanylidene-butyl]sulfanyl-butanoic acid
    19322 EBP
    DB02138
    ZINC000002046934    		 9 C12 H19 O3 P InChI=1S/C12H19O3P/c1-4-1
    4-16(13,15-5-2)10-12-8-6-
    11(3)7-9-12/h6-9H,4-5,10H
    2,1-3H3;
    QKGBKPZAXXBLJE-UHFFFAOYSA-N    		 O=P(OCC)(OCC)Cc1ccc(cc1)C; CCO[P](=O)(Cc
    1ccc(C)cc1)OCC; CCOP(=O)(Cc1ccc(cc1)C)OC
    C    		 DIETHYL 4-METHYLBENZYLPHOSPHONATE
    19323 EBQ 1 C10 H20 O7 InChI=1S/C10H20O7/c1-5(12
    )2-3-16-10-9(15)8(14)7(13
    )6(4-11)17-10/h5-15H,2-4H
    2,1H3/t5-,6+,7+,8-,9+,10-
    /m0/s1;
    IQTXPPTUXXJFDH-DLXYEPTOSA-N    		 CC(CCOC1C(C(C(C(O1)CO)O)O)O)O; C[C@@H](C
    CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO
    )O)O)O)O; C[C@H](O)CCO[C@H]1O[C@H](CO)[C
    @@H](O)[C@H](O)[C@H]1O; C[CH](O)CCO[CH]1
    O[CH](CO)[CH](O)[CH](O)[CH]1O    		 (3S)-3-hydroxybutyl alpha-D-glucopyranoside;
    (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(3~{S})-3-oxidanylbutoxy]oxane-3,4,5-triol;
    reacted 3R,4-EPOXYBUTYL-ALPHA-D-GLUCOPYRANOSIDE;
    (3S)-3-hydroxybutyl alpha-D-glucoside;
    (3S)-3-hydroxybutyl D-glucoside;
    (3S)-3-hydroxybutyl glucoside
    19324 EBR 1 C16 H19 N2 O6 P InChI=1S/C16H19N2O6P/c1-1
    1-16(20)15(13(8-18-11)10-
    24-25(21,22)23)9-17-7-6-1
    2-2-4-14(19)5-3-12/h2-5,7
    -9,18-20H,6,10H2,1H3,(H2,
    21,22,23)/b15-9-,17-7-;
    DXNWHWZTDLTPAE-VHWRWSQTSA-N    		 CC1=C(/C(=C\N=C/Cc2ccc(cc2)O)/C(=CN1)COP
    (=O)(O)O)O; CC1=C(C(=CN=CCc2ccc(cc2)O)C(
    =CN1)COP(=O)(O)O)O; CC1=C(O)C(=CN=CCc2cc
    c(O)cc2)C(=CN1)CO[P](O)(O)=O; CC1=C(O)\C
    (=C/N=CCc2ccc(O)cc2)C(=CN1)CO[P](O)(O)=O    		 [(4Z)-4-[[(Z)-2-(4-hydroxyphenyl)ethylideneamino]methylidene]-6-methyl-5-oxidanyl-1H-pyridin-3-yl]methyl dihydrogen phosphate
    19325 EBS
    ZINC000017781867    		 5 C18 H18 N4 O6 S4 InChI=1S/C18H18N4O6S4/c1-
    3-21-13-7-5-11(31(23,24)2
    5)9-15(13)29-17(21)19-20-
    18-22(4-2)14-8-6-12(32(26
    ,27)28)10-16(14)30-18/h5-
    10H,3-4H2,1-2H3,(H,23,24,
    25)(H,26,27,28)/b19-17-,2
    0-18+;
    ZTOJFFHGPLIVKC-YAFCTCPESA-N    		 O=S(=O)(O)c1ccc2N(C(/Sc2c1)=N\N=C4/Sc3cc
    (ccc3N4CC)S(=O)(=O)O)CC; CCN1C(Sc2cc(ccc
    12)[S](O)(=O)=O)=NN=C3Sc4cc(ccc4N3CC)[S]
    (O)(=O)=O; CCN1c2ccc(cc2SC1=NN=C3N(c4ccc
    (cc4S3)S(=O)(=O)O)CC)S(=O)(=O)O; CCN1\C(
    Sc2cc(ccc12)[S](O)(=O)=O)=N/N=C/3Sc4cc(c
    cc4N/3CC)[S](O)(=O)=O    		 3-ETHYL-2-[(2Z)-2-(3-ETHYL-6-SULFO-1,3-BENZOTHIAZOL-2(3H)-YLIDENE)HYDRAZINO]-6-SULFO-3H-1,3-BENZOTHIAZOL-1-IUM
    19326 EBT
    CHEMBL90621
    ZINC000002545165    		 2 C16 H24 N2 O4 InChI=1S/C16H24N2O4/c1-10
    (2)8-13(16(21)22)18-15(20
    )14(19)12(17)9-11-6-4-3-5
    -7-11/h3-7,10,12-14,19H,8
    -9,17H2,1-2H3,(H,18,20)(H
    ,21,22)/t12-,13+,14-/m1/s
    1;
    VGGGPCQERPFHOB-HZSPNIEDSA-N    		 O=C(O)C(NC(=O)C(O)C(N)Cc1ccccc1)CC(C)C;
    CC(C)C[C@@H](C(=O)O)NC(=O)[C@@H]([C@@H](
    Cc1ccccc1)N)O; CC(C)C[C@H](NC(=O)[C@H](O
    )[C@H](N)Cc1ccccc1)C(O)=O; CC(C)CC(C(=O)
    O)NC(=O)C(C(Cc1ccccc1)N)O; CC(C)C[CH](NC
    (=O)[CH](O)[CH](N)Cc1ccccc1)C(O)=O    		 N-[(2R,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]-L-leucine;
    Epibestatin
    19327 EBU 2 C46 H56 N10 O6 InChI=1S/C46H56N10O6/c47-
    34(24-29-12-2-1-3-13-29)4
    0(57)53-37-26-31-28-55(39
    -18-7-5-15-33(31)39)22-9-
    8-19-46(20-11-23-56(46)42
    (59)36(52-41(37)58)17-10-
    21-50-45(48)49)44(62)54-3
    8(43(60)61)25-30-27-51-35
    -16-6-4-14-32(30)35/h1-7,
    12-16,18,27-28,34,36-38,5
    1H,8-11,17,19-26,47H2,(H,
    52,58)(H,53,57)(H,54,62)(
    H,60,61)(H4,48,49,50)/t34
    -,36-,37-,38-,46-/m0/s1;
    HTMSDDNRAPLISB-FTROUKIFSA-N    		 N[C@@H](Cc1ccccc1)C(=O)N[C@H]2Cc3cn(CCCC
    [C@]4(CCCN4C(=O)[C@H](CCCNC(N)=N)NC2=O)C
    (=O)N[C@@H](Cc5c[nH]c6ccccc56)C(O)=O)c7c
    cccc37; N[CH](Cc1ccccc1)C(=O)N[CH]2Cc3cn
    (CCCC[C]4(CCCN4C(=O)[CH](CCCNC(N)=N)NC2=
    O)C(=O)N[CH](Cc5c[nH]c6ccccc56)C(O)=O)c7
    ccccc37; c1ccc(cc1)CC(C(=O)NC2Cc3cn(c4c3
    cccc4)CCCCC5(CCCN5C(=O)C(NC2=O)CCCNC(=N)
    N)C(=O)NC(Cc6c[nH]c7c6cccc7)C(=O)O)N; [H
    ]/N=C(/N)\NCCC[C@H]1C(=O)N2CCC[C@@]2(CCC
    Cn3cc(c4c3cccc4)C[C@@H](C(=O)N1)NC(=O)[C
    @H](Cc5ccccc5)N)C(=O)N[C@@H](Cc6c[nH]c7c
    6cccc7)C(=O)O    		 pepide inhibtor
    19328 EBV 1 C26 H28 Cl N5 O InChI=1S/C26H28ClN5O/c27-
    20-5-6-25-22(8-20)17(10-3
    0-25)11-31-12-18-14-32(15
    -19(18)13-31)26(33)23(28)
    7-16-9-29-24-4-2-1-3-21(1
    6)24/h1-6,8-10,18-19,23,2
    9-30H,7,11-15,28H2/t18-,1
    9+,23-/m0/s1;
    HTHTZBDFQBOXDD-YYDVJCTNSA-N    		 c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)N3C[C@H
    ]4CN(C[C@H]4C3)Cc5c[nH]c6c5cc(cc6)Cl)N;
    N[CH](Cc1c[nH]c2ccccc12)C(=O)N3C[CH]4CN(
    C[CH]4C3)Cc5c[nH]c6ccc(Cl)cc56; n5cc(CC(
    C(=O)N3CC4CN(Cc2c1c(ccc(Cl)c1)nc2)CC4C3)
    N)c6c5cccc6; c1ccc2c(c1)c(c[nH]2)CC(C(=O
    )N3CC4CN(CC4C3)Cc5c[nH]c6c5cc(cc6)Cl)N;
    N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N3C[C@@H]
    4CN(C[C@@H]4C3)Cc5c[nH]c6ccc(Cl)cc56    		 (2S)-2-amino-1-[(3aR,6aS)-5-[(5-chloro-1H-indol-3-yl)methyl]hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-3-(1H-indol-3-yl)propan-1-one
    19329 EBW
    CHEMBL140020
    ZINC000003814201    		 5 C27 H38 N2 O InChI=1S/C27H38N2O/c1-7-2
    1-28(3,4)25-15-9-23(10-16
    -25)13-19-27(30)20-14-24-
    11-17-26(18-12-24)29(5,6)
    22-8-2/h7-12,15-18H,1-2,1
    3-14,19-22H2,3-6H3/q+2;
    ZAEXMNKDGJNLTA-UHFFFAOYSA-N    		 O=C(CCc1ccc(cc1)[N+](C\C=C)(C)C)CCc2ccc(
    cc2)[N+](C)(C\C=C)C; C[N+](C)(CC=C)c1ccc
    (cc1)CCC(=O)CCc2ccc(cc2)[N+](C)(C)CC=C;
    C[N+](C)(CC=C)c1ccc(CCC(=O)CCc2ccc(cc2)[
    N+](C)(C)CC=C)cc1    		 4-(5-{4-[DIMETHYL(PROP-2-ENYL)AMMONIO]PHENYL}-3-OXOPENTYL)-N,N-DIMETHYL-N-PROP-2-ENYLBENZENAMINIUM
    19330 EBX 3 C22 H26 N4 O5 InChI=1S/C22H26N4O5/c1-6-
    13(15-9-12(10-31-15)11(2)
    3)24-16-17(21(29)20(16)28
    )25-14-7-8-23-18(19(14)27
    )22(30)26(4)5/h7-11,13,24
    ,27H,6H2,1-5H3,(H,23,25)/
    t13-/m1/s1;
    JSZQMZJVSCVDMA-CYBMUJFWSA-N    		 CC[C@H](c1cc(co1)C(C)C)NC2=C(C(=O)C2=O)N
    c3ccnc(c3O)C(=O)N(C)C; CC[CH](NC1=C(Nc2c
    cnc(c2O)C(=O)N(C)C)C(=O)C1=O)c3occ(c3)C(
    C)C; CC[C@@H](NC1=C(Nc2ccnc(c2O)C(=O)N(C
    )C)C(=O)C1=O)c3occ(c3)C(C)C; CCC(c1cc(co
    1)C(C)C)NC2=C(C(=O)C2=O)Nc3ccnc(c3O)C(=O
    )N(C)C    		 4-[[3,4-bis(oxidanylidene)-2-[[(1~{R})-1-(4-propan-2-ylfuran-2-yl)propyl]amino]cyclobuten-1-yl]amino]-~{N},~{N}-dimethyl-3-oxidanyl-pyridine-2-carboxamide
    19331 EBY
    CHEMBL4162049    		 1 C26 H30 Cl N5 O InChI=1S/C26H30ClN5O/c1-1
    6-2-4-24-21(10-16)17(13-2
    9-24)11-23(28)26(33)31-20
    -6-8-32(9-7-20)15-18-14-3
    0-25-5-3-19(27)12-22(18)2
    5/h2-5,10,12-14,20,23,29-
    30H,6-9,11,15,28H2,1H3,(H
    ,31,33)/t23-/m0/s1;
    ORZWUMKDZDLNTJ-QHCPKHFHSA-N    		 Cc1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)NC3CCN
    (CC3)Cc4c[nH]c5c4cc(cc5)Cl)N; NC(Cc2cnc1
    ccc(C)cc12)C(=O)NC5CCN(Cc4cnc3ccc(cc34)C
    l)CC5; Cc1ccc2[nH]cc(C[C@H](N)C(=O)NC3CC
    N(CC3)Cc4c[nH]c5ccc(Cl)cc45)c2c1; Cc1ccc
    2c(c1)c(c[nH]2)CC(C(=O)NC3CCN(CC3)Cc4c[n
    H]c5c4cc(cc5)Cl)N; Cc1ccc2[nH]cc(C[CH](N
    )C(=O)NC3CCN(CC3)Cc4c[nH]c5ccc(Cl)cc45)c
    2c1    		 N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-5-methyl-L-tryptophanamide
    19332 EBZ
    CHEMBL519344
    ZINC000003875393    		 4 C19 H27 N O3 InChI=1S/C19H27NO3/c1-12(
    2)7-14-11-20-6-5-13-8-18(
    22-3)19(23-4)9-15(13)16(2
    0)10-17(14)21/h8-9,12,14,
    16H,5-7,10-11H2,1-4H3/t14
    -,16-/m0/s1;
    MKJIEFSOBYUXJB-HOCLYGCPSA-N    		 CC(C)C[C@H]1CN2CCc3cc(c(cc3[C@@H]2CC1=O)
    OC)OC; COc1cc2CCN3C[C@H](CC(C)C)C(=O)C[C
    @H]3c2cc1OC; COc1cc2CCN3C[CH](CC(C)C)C(=
    O)C[CH]3c2cc1OC; CC(C)CC1CN2CCc3cc(c(cc3
    C2CC1=O)OC)OC; CC(C)CC1CN2CCc3cc(OC)c(OC
    )cc3C2CC1=O    		 (3S,5R,11bS)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one
    19333 EC0
    CHEMBL140425
    ZINC000001432257    		 1 C9 H5 Cl N2 O3 InChI=1S/C9H5ClN2O3/c10-6
    -4-7(12(14)15)5-2-1-3-11-
    8(5)9(6)13/h1-4,13H;
    VNHOFPGOOLRCLG-UHFFFAOYSA-N    		 c1cc2c(cc(c(c2nc1)O)Cl)[N+](=O)[O-]; Oc1
    c(Cl)cc(c2cccnc12)[N+]([O-])=O    		 7-chloranyl-5-nitro-quinolin-8-ol
    19334 EC2
    ZINC000058632227    		 1 C28 H23 N O3 S InChI=1S/C28H23NO3S/c30-2
    3-16-21(15-20-11-6-10-17-
    7-4-5-12-22(17)20)24(18-1
    3-14-18)27-29(23)25(28(31
    )32)26(33-27)19-8-2-1-3-9
    -19/h1-12,16,18,25-26H,13
    -15H2,(H,31,32)/t25-,26+/
    m0/s1;
    QSGWJHVTILGJTA-IZZNHLLZSA-N    		 c1ccc(cc1)C2C(N3C(=O)C=C(C(=C3S2)C4CC4)C
    c5cccc6c5cccc6)C(=O)O; c1ccc(cc1)[C@@H]2
    [C@H](N3C(=O)C=C(C(=C3S2)C4CC4)Cc5cccc6c
    5cccc6)C(=O)O; OC(=O)[CH]1[CH](SC2=C(C3C
    C3)C(=CC(=O)N12)Cc4cccc5ccccc45)c6ccccc6
    ; OC(=O)[C@@H]1[C@H](SC2=C(C3CC3)C(=CC(=
    O)N12)Cc4cccc5ccccc45)c6ccccc6; O=C3C=C(
    C(=C2SC(c1ccccc1)C(N23)C(=O)O)C4CC4)Cc6c
    5ccccc5ccc6    		 (2R,3R)-8-CYCLOPROPYL-7-(NAPHTHALEN-1-YLMETHYL)-5-OXO-2-PHENYL-2,3-DIHYDRO-5H-[1,3]THIAZOLO[3,2-A]PYRIDINE-3-CARBOXYLIC ACID
    19335 EC3
    CHEMBL5184341
    ZINC000000134548    		 1 C14 H13 Cl N2 O2 InChI=1S/C14H13ClN2O2/c15
    -11-7-9(8-17-6-2-4-12(17)
    18)14(19)13-10(11)3-1-5-1
    6-13/h1,3,5,7,19H,2,4,6,8
    H2;
    YWICHOLVOTVAMW-UHFFFAOYSA-N    		 Oc1c(CN2CCCC2=O)cc(Cl)c3cccnc13; c1cc2c(
    cc(c(c2nc1)O)CN3CCCC3=O)Cl    		 1-[(5-chloranyl-8-oxidanyl-quinolin-7-yl)methyl]pyrrolidin-2-one
    19336 EC4
    CHEMBL4160484    		 1 C25 H27 Cl2 N5 O InChI=1S/C25H27Cl2N5O/c26
    -17-2-4-23-21(10-17)16(13
    -29-23)14-32-7-5-19(6-8-3
    2)31-25(33)22(28)9-15-12-
    30-24-11-18(27)1-3-20(15)
    24/h1-4,10-13,19,22,29-30
    H,5-9,14,28H2,(H,31,33)/t
    22-/m0/s1;
    AQHKBYHDRXLQLW-QFIPXVFZSA-N    		 c1cc2c(cc1Cl)[nH]cc2C[C@@H](C(=O)NC3CCN(
    CC3)Cc4c[nH]c5c4cc(cc5)Cl)N; N[C@@H](Cc1
    c[nH]c2cc(Cl)ccc12)C(=O)NC3CCN(CC3)Cc4c[
    nH]c5ccc(Cl)cc45; N[CH](Cc1c[nH]c2cc(Cl)
    ccc12)C(=O)NC3CCN(CC3)Cc4c[nH]c5ccc(Cl)c
    c45; c1cc2c(cc1Cl)[nH]cc2CC(C(=O)NC3CCN(
    CC3)Cc4c[nH]c5c4cc(cc5)Cl)N; n4cc(CC(C(N
    C3CCN(Cc2c1c(ccc(Cl)c1)nc2)CC3)=O)N)c5c4
    cc(Cl)cc5    		 6-chloro-N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-L-tryptophanamide
    19337 EC5
    ZINC000058660876    		 1 C28 H25 N O4 S InChI=1S/C28H25NO4S/c30-2
    5-17-22(16-21-11-6-10-19-
    9-4-5-12-23(19)21)26(20-1
    3-14-20)27(34-33)29(25)24
    (28(31)32)15-18-7-2-1-3-8
    -18/h1-12,17,20,24,33H,13
    -16H2,(H,31,32)/t24-/m0/s
    1;
    RDAFPBNHIKAVPQ-DEOSSOPVSA-N    		 c1ccc(cc1)C[C@@H](C(=O)O)N2C(=O)C=C(C(=C
    2SO)C3CC3)Cc4cccc5c4cccc5; OSC1=C(C2CC2)
    C(=CC(=O)N1[C@H](Cc3ccccc3)C(O)=O)Cc4ccc
    c5ccccc45; OSC1=C(C2CC2)C(=CC(=O)N1[CH](
    Cc3ccccc3)C(O)=O)Cc4cccc5ccccc45; c1ccc(
    cc1)CC(C(=O)O)N2C(=O)C=C(C(=C2SO)C3CC3)C
    c4cccc5c4cccc5; O=C(O)C(N1C(SO)=C(C(=CC1
    =O)Cc3c2ccccc2ccc3)C4CC4)Cc5ccccc5    		 (2R)-2-[5-CYCLOPROPYL-6-(HYDROXYSULFANYL)-4-(NAPHTHALEN-1-YLMETHYL)-2-OXOPYRIDIN-1(2H)-YL]-3-PHENYLPROPANOIC ACID
    19338 EC6
    ZINC000098208821    		 2 C28 H54 N4 O5 InChI=1S/C28H54N4O5/c1-10
    -12-13-14-23(33)31-25(19(
    5)6)28(37)29-21(15-16-24(
    34)32(8)9)27(36)30-22(17-
    18(3)4)26(35)20(7)11-2/h1
    8-22,25-26,35H,10-17H2,1-
    9H3,(H,29,37)(H,30,36)(H,
    31,33)/t20-,21+,22+,25+,2
    6+/m1/s1;
    BFKSFYOCNVYLSG-DGTHGUPJSA-N    		 CCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC
    (=O)N(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)[
    C@H](C)CC; O=C(NC(C(O)C(CC)C)CC(C)C)C(NC
    (=O)C(NC(=O)CCCCC)C(C)C)CCC(=O)N(C)C; CC
    CCCC(=O)N[CH](C(C)C)C(=O)N[CH](CCC(=O)N(
    C)C)C(=O)N[CH](CC(C)C)[CH](O)[CH](C)CC;
    CCCCCC(=O)NC(C(C)C)C(=O)NC(CCC(=O)N(C)C)
    C(=O)NC(CC(C)C)C(C(C)CC)O; CCCCCC(=O)N[C
    @@H](C(C)C)C(=O)N[C@@H](CCC(=O)N(C)C)C(=
    O)N[C@@H](CC(C)C)[C@H]([C@H](C)CC)O    		 N-hexanoyl-L-valyl-N~1~-[(4S,5S,6R)-5-hydroxy-2,6-dimethyloctan-4-yl]-N~5~,N~5~-dimethyl-L-glutamamide;
    Double bound form of enone carmaphycin analogue 6;
    (S)-N1-((S,Z)-2,6-dimethyl-5-oxooct-6-en-4-yl)-2-((S)-2-hexanamido-3-methylbutanamido)-N5,N5-dimethylpentanediamide
    19339 EC7 1 C18 H35 N3 O InChI=1S/C18H35N3O/c1-14(
    19-4)17(22)21(12-15-6-7-1
    5)13-18(2,3)16-8-10-20(5)
    11-9-16/h14-16,19H,6-13H2
    ,1-5H3;
    CNZYFGVSPPVSBV-UHFFFAOYSA-N    		 C(N(C(=O)C(NC)C)CC(C1CCN(C)CC1)(C)C)C2CC
    2; CNC(C)C(=O)N(CC1CC1)CC(C)(C)C2CCN(C)C
    C2; CC(C(=O)N(CC1CC1)CC(C)(C)C2CCN(CC2)C
    )NC    		 (S)-N-(cyclopropylmethyl)-N~2~-methyl-N-[2-methyl-2-(1-methylpiperidin-4-yl)propyl]alaninamide
    19340 EC8
    CHEMBL5193862    		 1 C16 H9 F4 N3 O4 InChI=1S/C16H9F4N3O4/c17-
    9-6-11-10(5-8(9)16(18,19)
    20)21-14(26)15(27)23(11)2
    2-13(25)7-3-1-2-4-12(7)24
    /h1-6,24H,(H,21,26)(H,22,
    25);
    MCKOVZZCGOMMIB-UHFFFAOYSA-N    		 c1ccc(c(c1)C(=O)NN2c3cc(c(cc3NC(=O)C2=O)
    C(F)(F)F)F)O; Oc1ccccc1C(=O)NN2C(=O)C(=O
    )Nc3cc(c(F)cc23)C(F)(F)F    		 N-(7-fluoro-2,3-dioxo-6-(trifluoromethyl)-3,4-dihydroquinoxalin-1(2H)-yl)-2-hydroxybenzamide
    19341 EC9 1 C16 H14 N4 O2 InChI=1S/C16H14N4O2/c1-10
    (21)18-15-9-12(19-14-7-2-
    3-8-17-14)11-5-4-6-13(22)
    16(11)20-15/h2-9,22H,1H3,
    (H2,17,18,19,20,21);
    PWXUANZRXPWYEG-UHFFFAOYSA-N    		 CC(=O)Nc1cc(Nc2ccccn2)c3cccc(O)c3n1; CC(
    =O)Nc1cc(c2cccc(c2n1)O)Nc3ccccn3    		 N-[8-oxidanyl-4-(pyridin-2-ylamino)quinolin-2-yl]ethanamide
    19342 ECA
    CHEMBL1232471
    ZINC000005707076    		 5 C30 H27 N3 O9 InChI=1S/C30H27N3O9/c34-2
    2-7-1-4-19(25(22)37)28(40
    )31-13-16-10-17(14-32-29(
    41)20-5-2-8-23(35)26(20)3
    8)12-18(11-16)15-33-30(42
    )21-6-3-9-24(36)27(21)39/
    h1-12,34-39H,13-15H2,(H,3
    1,40)(H,32,41)(H,33,42);
    GCTFIRZGPIUOAK-UHFFFAOYSA-N    		 O=C(c1cccc(O)c1O)NCc2cc(cc(c2)CNC(=O)c3c
    ccc(O)c3O)CNC(=O)c4cccc(O)c4O; c1cc(c(c(
    c1)O)O)C(=O)NCc2cc(cc(c2)CNC(=O)c3cccc(c
    3O)O)CNC(=O)c4cccc(c4O)O; Oc1cccc(C(=O)N
    Cc2cc(CNC(=O)c3cccc(O)c3O)cc(CNC(=O)c4cc
    cc(O)c4O)c2)c1O    		 N,N',N''-[BENZENE-1,3,5-TRIYLTRIS(METHYLENE)]TRIS(2,3-DIHYDROXYBENZAMIDE)
    19343 ECB
    CHEMBL122972
    ZINC000004654969    		 2 C23 H38 O4 InChI=1S/C23H38O4/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-17-18-19-23(26)27
    -22(20-24)21-25/h6-7,9-10
    ,12-13,15-16,22,24-25H,2-
    5,8,11,14,17-21H2,1H3/b7-
    6-,10-9-,13-12-,16-15-;
    RCRCTBLIHCHWDZ-DOFZRALJSA-N    		 CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)CO; CC
    CCC\C=C/C/C=C\C\C=C/C\C=C/CCCC(=O)OC(CO)
    CO; CCCCC\C=C/C\C=C/C[C@H]=[C@H]C[C@H]=[
    C@H]CCCC(=O)OC(CO)CO; CCCCC/C=C\C/C=C\C/
    C=C\C/C=C\CCCC(=O)OC(CO)CO    		 1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate;
    2-arachidonoylglycerol
    19344 ECC 0 C5 H12 N2 O2 InChI=1S/C5H12N2O2/c6-4(3
    -8)1-2-5(7)9/h4,8H,1-3,6H
    2,(H2,7,9)/t4-/m0/s1;
    FQLOSLKSJZSARD-BYPYZUCNSA-N    		 C(CC(=O)N)[C@@H](CO)N; N[CH](CO)CCC(N)=O
    ; C(CC(=O)N)C(CO)N; N[C@H](CO)CCC(N)=O;
    O=C(N)CCC(N)CO    		 (4S)-4-amino-5-hydroxypentanamide
    19345 ECD 2 C6 H12 N3 O2 InChI=1S/C6H11N3O2/c7-6-8
    -3-4(9-6)1-2-5(10)11/h4H,
    1-3H2,(H,10,11)(H3,7,8,9)
    /p+1/t4-/m1/s1;
    XWJJYUBXTJRSEQ-SCSAIBSYSA-O    		 C1[C@H](NC(=[NH2+])N1)CCC(=O)O; OC(=O)CC
    [CH]1CNC(=[NH2+])N1; O=C(O)CCC1NC(/NC1)=
    [NH2+]; OC(=O)CC[C@@H]1CNC(=[NH2+])N1; C
    1C(NC(=[NH2+])N1)CCC(=O)O    		 (4R)-4-(2-carboxyethyl)imidazolidin-2-iminium
    19346 ECE
    CHEMBL373123
    ZINC000000388417    		 2 C6 H10 O2 InChI=1S/C6H10O2/c7-6-4-2
    -1-3-5-8-6/h1-5H2;
    PAPBSGBWRJIAAV-UHFFFAOYSA-N    		 O=C1CCCCCO1; C1CCC(=O)OCC1; O=C1OCCCCC1 Caprolactone;
    Oxepan-2-one;
    Epsilon-Caprolactone
    19347 ECF 1 C12 H9 F N4 O InChI=1S/C12H9FN4O/c13-7-
    3-8-9(17-2-1-15-6-17)5-11
    (14)16-12(8)10(18)4-7/h1-
    6,18H,(H2,14,16);
    QOIJKDPLEGOZIH-UHFFFAOYSA-N    		 Nc1cc(n2ccnc2)c3cc(F)cc(O)c3n1; c1cn(cn1
    )c2cc(nc3c2cc(cc3O)F)N    		 2-azanyl-6-fluoranyl-4-imidazol-1-yl-quinolin-8-ol
    19348 ECG
    CHEMBL1232472
    DB04688
    ZINC000004654765    		 3 C10 H17 N O3 InChI=1S/C10H17NO3/c1-11-
    6-3-4-7(11)9(8(12)5-6)10(
    13)14-2/h6-9,12H,3-5H2,1-
    2H3/t6-,7+,8-,9+/m0/s1;
    QIQNNBXHAYSQRY-UYXSQOIJSA-N    		 O=C(OC)C2C1N(C)C(CC1)CC2O; C[N@]1[C@H]2C
    C[C@@H]1[C@H]([C@H](C2)O)C(=O)OC; COC(=O
    )[C@H]1[C@@H](O)C[C@@H]2CC[C@H]1N2C; COC
    (=O)[CH]1[CH](O)C[CH]2CC[CH]1N2C; CN1C2C
    CC1C(C(C2)O)C(=O)OC    		 3-HYDROXY-8-METHYL-8-AZA-BICYCLO[3.2.1]OCTANE-2-CARBOXYLIC ACID METHYL ESTER;
    ECGONINE METHYL ESTER
    19349 ECH
    ZINC000004097703    		 80 C40 H54 O InChI=1S/C40H54O/c1-30(18
    -13-20-32(3)23-25-36-34(5
    )22-15-28-39(36,7)8)16-11
    -12-17-31(2)19-14-21-33(4
    )24-26-37-35(6)38(41)27-2
    9-40(37,9)10/h11-14,16-21
    ,23-26H,15,22,27-29H2,1-1
    0H3/b12-11+,18-13+,19-14+
    ,25-23+,26-24+,30-16+,31-
    17+,32-20+,33-21+;
    QXNWZXMBUKUYMD-QQGJMDNJSA-N    		 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C
    /C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=O)CCC2(
    C)C)C)/C)/C; CC(=CC=CC=C(C)C=CC=C(C)C=CC
    1=C(C)C(=O)CCC1(C)C)C=CC=C(C)C=CC2=C(C)C
    CCC2(C)C; CC(=C\C=C\C=C(C)\C=C\C=C(C)\C=
    C\C1=C(C)C(=O)CCC1(C)C)/C=C/C=C(C)/C=C/C
    2=C(C)CCCC2(C)C; CC1=C(C(CCC1)(C)C)C=CC(
    =CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)
    CCC2(C)C)C)C)C; O=C2C(=C(\C=C\C(=C\C=C\C
    (=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C
    )C)C)C)C)C)C(C)(C)CC2)C    		 beta,beta-caroten-4-one;
    echinenone
    19350 ECI 1 C20 H26 N10 O12 P2 S2 InChI=1S/C20H26N10O12P2S2
    /c21-14-8-15(24-3-23-14)2
    9(4-25-8)18-11(33)13(41-4
    3(35,36)45)7(40-18)2-38-4
    4(37,46)42-12-6(1-31)39-1
    9(10(12)32)30-5-26-9-16(3
    0)27-20(22)28-17(9)34/h3-
    7,10-13,18-19,31-33H,1-2H
    2,(H,37,46)(H2,21,23,24)(
    H2,35,36,45)(H3,22,27,28,
    34)/t6-,7-,10-,11-,12-,13
    -,18-,19-,44+/m1/s1;
    MLCQGAYMLYXJTJ-WEKBUWATSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(OC4
    C(OC(C4O)n5cnc6c5N=C(NC6=O)N)CO)S)OP(=O)
    (O)S)O)N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]
    ([C@@H]([C@H](O3)CO[P@@](=O)(O[C@@H]4[C@
    H](O[C@H]([C@@H]4O)n5cnc6c5N=C(NC6=O)N)C
    O)S)OP(=O)(O)S)O)N; NC1=Nc2n(cnc2C(=O)N1
    )[CH]3O[CH](CO)[CH](O[P](S)(=O)OC[CH]4O[
    CH]([CH](O)[CH]4O[P](O)(S)=O)n5cnc6c(N)n
    cnc56)[CH]3O; NC1=Nc2n(cnc2C(=O)N1)[C@@H
    ]3O[C@H](CO)[C@@H](O[P@](S)(=O)OC[C@H]4O
    [C@H]([C@H](O)[C@@H]4O[P](O)(S)=O)n5cnc6
    c(N)ncnc56)[C@H]3O; NC1=Nc2c(ncn2C2OC(CO
    )C(OP(=O)(S)OCC3OC(n4cnc5c(N)ncnc54)C(O)
    C3OP(=O)(O)S)C2O)C(=O)N1    		 [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-2-[[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]oxy-sulfanyl-phosphoryl]oxymethyl]-4-oxidanyl-oxolan-3-yl]oxy-sulfanyl-phosphinic acid
    19351 ECJ 3 C10 H13 N5 O16 P4 InChI=1S/C10H13N5O16P4/c1
    1-8-5-9(13-2-12-8)15(3-14
    -5)10-6(16)7(29-35(25,26)
    31-33(20,21)22)4(28-10)1-
    27-34(23,24)30-32(17,18)1
    9/h2-3,10H,1H2,(H,23,24)(
    H,25,26)(H2,11,12,13)(H2,
    17,18,19)(H2,20,21,22)/t1
    0-/m1/s1;
    CDOGMROMDFBAJR-SNVBAGLBSA-N    		 c1nc(c2c(n1)n(cn2)C3C(=O)C(=C(O3)COP(=O)
    (O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)N; Nc1
    ncnc2n(cnc12)[CH]3OC(=C(O[P](O)(=O)O[P](
    O)(O)=O)C3=O)CO[P](O)(=O)O[P](O)(O)=O; c
    1nc(c2c(n1)n(cn2)[C@H]3C(=O)C(=C(O3)COP(
    =O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)N;
    C(C1=C(OP(O)(=O)OP(O)(O)=O)C(C(O1)n3cnc2
    c3ncnc2N)=O)OP(OP(O)(=O)O)(=O)O; Nc1ncnc
    2n(cnc12)[C@@H]3OC(=C(O[P](O)(=O)O[P](O)
    (O)=O)C3=O)CO[P](O)(=O)O[P](O)(O)=O    		 (5R)-5-(6-amino-9H-purin-9-yl)-2-({[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-4-oxo-4,5-dihydrofuran-3-yl trihydrogen diphosphate
    19352 ECK 2 C32 H56 O2 InChI=1S/C32H56O2/c1-22(2
    )9-7-10-23(11-8-18-30(3,4
    )34)27-14-15-28-26-13-12-
    24-21-25(33)16-19-31(24,5
    )29(26)17-20-32(27,28)6/h
    12,22-23,25-29,33-34H,7-1
    1,13-21H2,1-6H3/t23-,25+,
    26+,27-,28+,29+,31+,32-/m
    1/s1;
    MDQUOZBEMDXUCO-PTHRTHQKSA-N    		 CC(C)CCC[CH](CCCC(C)(C)O)[CH]1CC[CH]2[CH
    ]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C; C
    C(C)CCCC(CCCC(C)(C)O)C1CCC2C1(CCC3C2CC=C
    4C3(CCC(C4)O)C)C; CC(C)CCC[C@H](CCCC(C)(
    C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2
    CC=C4[C@@]3(CC[C@@H](C4)O)C)C; CC(C)CCC[
    C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC
    =C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C    		 (3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(6~{R})-2,10-dimethyl-2-oxidanyl-undecan-6-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol
    19353 ECL
    CHEMBL1232474
    ZINC000000643055    		 16 C18 H15 Cl3 N2 O InChI=1S/C18H15Cl3N2O/c19
    -14-3-1-13(2-4-14)11-24-1
    8(10-23-8-7-22-12-23)16-6
    -5-15(20)9-17(16)21/h1-9,
    12,18H,10-11H2/t18-/m0/s1;
    LEZWWPYKPKIXLL-SFHVURJKSA-N    		 Clc1ccc(CO[C@@H](Cn2ccnc2)c3ccc(Cl)cc3Cl
    )cc1; Clc1ccc(c(Cl)c1)C(OCc2ccc(Cl)cc2)C
    n3ccnc3; c1cc(ccc1COC(Cn2ccnc2)c3ccc(cc3
    Cl)Cl)Cl; c1cc(ccc1CO[C@@H](Cn2ccnc2)c3c
    cc(cc3Cl)Cl)Cl; Clc1ccc(CO[CH](Cn2ccnc2)
    c3ccc(Cl)cc3Cl)cc1    		 1-[(2R)-2-[(4-chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole;
    R-Econazole
    19354 ECM
    CHEMBL4083870    		 4 C39 H39 Cl2 N5 O4 InChI=1S/C39H39Cl2N5O4/c1
    -21-18-25(19-22(2)34(21)4
    1)50-17-8-11-26-28-13-14-
    30(40)33(32-23(3)42-44(6)
    24(32)4)36(28)46-16-9-15-
    45(38(47)37(26)46)31-12-7
    -10-27-29(39(48)49)20-43(
    5)35(27)31/h7,10,12-14,18
    -20H,8-9,11,15-17H2,1-6H3
    ,(H,48,49);
    SIUYYHMJPRXSEZ-UHFFFAOYSA-N    		 Cn1cc(C(O)=O)c2cccc(N3CCCn4c(C3=O)c(CCCO
    c5cc(C)c(Cl)c(C)c5)c6ccc(Cl)c(c46)c7c(C)
    nn(C)c7C)c12; Cc1cc(cc(c1Cl)C)OCCCc2c3cc
    c(c(c3n4c2C(=O)N(CCC4)c5cccc6c5n(cc6C(=O
    )O)C)c7c(nn(c7C)C)C)Cl; C(CCc1c5c(n4c1C(
    N(c2cccc3c2n(C)cc3C(O)=O)CCC4)=O)c(c(cc5
    )Cl)c6c(n(C)nc6C)C)Oc7cc(c(c(C)c7)Cl)C    		 7-{8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}-1-methyl-1H-indole-3-carboxylic acid
    19355 ECN
    DB07705
    ZINC000000596881    		 26 C18 H15 Cl3 N2 O InChI=1S/C18H15Cl3N2O/c19
    -14-3-1-13(2-4-14)11-24-1
    8(10-23-8-7-22-12-23)16-6
    -5-15(20)9-17(16)21/h1-9,
    12,18H,10-11H2/t18-/m1/s1;
    LEZWWPYKPKIXLL-GOSISDBHSA-N    		 Clc1ccc(CO[C@H](Cn2ccnc2)c3ccc(Cl)cc3Cl)
    cc1; Clc1ccc(c(Cl)c1)C(OCc2ccc(Cl)cc2)Cn
    3ccnc3; c1cc(ccc1COC(Cn2ccnc2)c3ccc(cc3C
    l)Cl)Cl; Clc1ccc(CO[CH](Cn2ccnc2)c3ccc(C
    l)cc3Cl)cc1    		 1-[(2S)-2-[(4-CHLOROBENZYL)OXY]-2-(2,4-DICHLOROPHENYL)ETHYL]-1H-IMIDAZOLE;
    S-Econazole
    19356 ECO 8 C20 H25 N O5 InChI=1S/C20H25NO5/c1-20-
    7-6-13-12-3-2-11(22)8-15(
    12)17(21-26-10-19(24)25)9
    -14(13)16(20)4-5-18(20)23
    /h2-3,8,13-14,16,18,22-23
    H,4-7,9-10H2,1H3,(H,24,25
    )/b21-17+/t13-,14-,16+,18
    +,20+/m1/s1;
    AWARIMYXKAIIGO-FIIMHDCBSA-N    		 C[C@]12CC[C@@H]3c4ccc(cc4C(=NOCC(=O)O)C[
    C@H]3[C@@H]1CC[C@@H]2O)O; O=C(O)CO\N=C4\
    c1cc(O)ccc1C3CCC2(C(CCC2O)C3C4)C; CC12CC
    C3c4ccc(cc4C(=NOCC(=O)O)CC3C1CCC2O)O; C[
    C@]12CC[C@H]3[C@@H](CC(=N\OCC(O)=O)/c4cc
    (O)ccc34)[C@@H]1CC[C@@H]2O; C[C]12CC[CH]
    3[CH](CC(=NOCC(O)=O)c4cc(O)ccc34)[CH]1CC
    [CH]2O    		 ESTRADIOL-6 CARBOXYL-METHYL-OXIME
    19357 ECP 2 C20 H36 O7 P2 InChI=1S/C20H36O7P2/c1-15
    (11-14-26-29(24,25)27-28(
    21,22)23)7-9-17-16(2)8-10
    -18-19(3,4)12-6-13-20(17,
    18)5/h11,17-18H,2,6-10,12
    -14H2,1,3-5H3,(H,24,25)(H
    2,21,22,23)/b15-11+/t17-,
    18-,20+/m1/s1;
    JCAIWDXKLCEQEO-PGHZQYBFSA-N    		 C\C(CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@
    @]12C)=C/CO[P](O)(=O)O[P](O)(O)=O; CC(=C
    COP(=O)(O)OP(=O)(O)O)CCC1C(=C)CCC2C1(CCC
    C2(C)C)C; CC(CC[CH]1C(=C)CC[CH]2C(C)(C)C
    CC[C]12C)=CCO[P](O)(=O)O[P](O)(O)=O; O=P
    (O)(O)OP(=O)(O)OC/C=C(\C)CCC1C(=C)\CCC2C
    (CCCC12C)(C)C; C/C(=C\COP(=O)(O)OP(=O)(O
    )O)/CC[C@@H]1C(=C)CC[C@H]2[C@]1(CCCC2(C)
    C)C    		 (2E)-3-methyl-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate
    19358 ECQ
    ZINC000060272992    		 0 C8 H16 N2 O2 InChI=1S/C8H16N2O2/c1-5(1
    1)7(9)4-6-2-3-10-8(6)12/h
    5-7,11H,2-4,9H2,1H3,(H,10
    ,12)/t5-,6+,7+/m1/s1;
    CXMPAAAEMQSIAK-VQVTYTSYSA-N    		 O=C1NCCC1CC(N)C(O)C; C[C@H]([C@H](C[C@@H
    ]1CCNC1=O)N)O; C[CH](O)[CH](N)C[CH]1CCNC
    1=O; CC(C(CC1CCNC1=O)N)O; C[C@@H](O)[C@@
    H](N)C[C@@H]1CCNC1=O    		 (3S)-3-[(2S)-2-AMINO-3-HYDROXYBUTYL]PYRROLIDIN-2-ONE
    19359 ECR 1 C12 H9 F N4 O InChI=1S/C12H9FN4O/c13-7-
    1-2-9(18)12-11(7)8(5-10(1
    4)16-12)17-4-3-15-6-17/h1
    -6,18H,(H2,14,16);
    GTPKCMGAPYYKBH-UHFFFAOYSA-N    		 Nc1cc(n2ccnc2)c3c(F)ccc(O)c3n1; c1cc(c2c
    (cc(nc2c1O)N)n3ccnc3)F    		 2-azanyl-5-fluoranyl-4-imidazol-1-yl-quinolin-8-ol
    19360 ECS
    CHEMBL467987
    DB07706
    ZINC000003815419    		 2 C18 H24 O3 InChI=1S/C18H24O3/c1-18-7
    -6-11-12(14(18)4-5-17(18)
    21)3-2-10-8-15(19)16(20)9
    -13(10)11/h8-9,11-12,14,1
    7,19-21H,2-7H2,1H3/t11-,1
    2+,14-,17-,18-/m0/s1;
    DILDHNKDVHLEQB-XSSYPUMDSA-N    		 C[C@]12CC[C@@H]3c4cc(c(cc4CC[C@H]3[C@@H]
    1CC[C@@H]2O)O)O; C[C@]12CC[C@H]3[C@@H](C
    Cc4cc(O)c(O)cc34)[C@@H]1CC[C@@H]2O; Oc1c
    c4c(cc1O)C3CCC2(C(CCC2O)C3CC4)C; CC12CCC
    3c4cc(c(cc4CCC3C1CCC2O)O)O; C[C]12CC[CH]
    3[CH](CCc4cc(O)c(O)cc34)[CH]1CC[CH]2O    		 2,3,17BETA-TRIHYDROXY-1,3,5(10)-ESTRATRIENE
    19361 ECT
    CHEMBL450449
    DB05109
    ZINC000150338708    		 0 C39 H43 N3 O11 S InChI=1S/C39H43N3O11S/c1-
    16-9-20-10-22-37(46)42-23
    -13-50-38(47)39(21-12-25(
    48-5)24(44)11-19(21)7-8-4
    0-39)14-54-36(30(42)29(41
    (22)4)26(20)31(45)32(16)4
    9-6)28-27(23)35-34(51-15-
    52-35)17(2)33(28)53-18(3)
    43/h9,11-12,22-23,29-30,3
    6-37,40,44-46H,7-8,10,13-
    15H2,1-6H3/t22-,23-,29+,3
    0+,36+,37-,39+/m0/s1;
    PKVRCIRHQMSYJX-AIFWHQITSA-N    		 O=C(Oc1c9c(c2OCOc2c1C)C8N5C(O)C4N(C)C(c3
    c(cc(c(OC)c3O)C)C4)C5C9SCC7(c6cc(OC)c(O)
    cc6CCN7)C(=O)OC8)C; Cc1cc2c(c(c1OC)O)C3C
    4C5c6c(c7c(c(c6OC(=O)C)C)OCO7)C(N4C(C(C2
    )N3C)O)COC(=O)C8(CS5)c9cc(c(cc9CCN8)O)OC
    ; Cc1cc2c(c(c1OC)O)[C@@H]3[C@@H]4[C@H]5c
    6c(c7c(c(c6OC(=O)C)C)OCO7)[C@@H]([N@]4[C
    @H]([C@H](C2)[N@@]3C)O)COC(=O)[C@@]8(CS5
    )c9cc(c(cc9CCN8)O)OC; COc1cc2c(CCN[C]23C
    S[CH]4[CH]5[CH]6N(C)[CH](Cc7cc(C)c(OC)c(
    O)c67)[CH](O)N5[CH](COC3=O)c8c9OCOc9c(C)
    c(OC(C)=O)c48)cc1O; COc1cc2c(CCN[C@]23CS
    [C@H]4[C@H]5[C@@H]6N(C)[C@@H](Cc7cc(C)c(
    OC)c(O)c67)[C@H](O)N5[C@@H](COC3=O)c8c9O
    COc9c(C)c(OC(C)=O)c48)cc1O    		 ECTEINASCIDIN 743
    19362 ECU 1 C12 H9 Br N4 O InChI=1S/C12H9BrN4O/c13-8
    -2-1-7-9(17-4-3-15-6-17)5
    -10(14)16-11(7)12(8)18/h1
    -6,18H,(H2,14,16);
    WABMJAQUYDUNTQ-UHFFFAOYSA-N    		 c1cc(c(c2c1c(cc(n2)N)n3ccnc3)O)Br; Nc1cc
    (n2ccnc2)c3ccc(Br)c(O)c3n1    		 2-azanyl-7-bromanyl-4-imidazol-1-yl-quinolin-8-ol
    19363 ECV
    CHEMBL3916929
    DB15418    		 1 C20 H18 F N3 O5 InChI=1S/C20H18FN3O5/c1-2
    2-18(25)8-13-9-28-17-7-12
    (21)3-4-15(17)24(13)20(27
    )11-2-5-16-14(6-11)23-19(
    26)10-29-16/h2-7,13H,8-10
    H2,1H3,(H,22,25)(H,23,26)
    /t13-/m0/s1;
    MBKYLPOPYYLTNW-ZDUSSCGKSA-N    		 CNC(=O)C[C@H]1COc2cc(F)ccc2N1C(=O)c3ccc4
    OCC(=O)Nc4c3; CNC(=O)C[C@H]1COc2cc(ccc2N
    1C(=O)c3ccc4c(c3)NC(=O)CO4)F; CNC(=O)CC1
    COc2cc(ccc2N1C(=O)c3ccc4c(c3)NC(=O)CO4)F
    ; CNC(=O)C[CH]1COc2cc(F)ccc2N1C(=O)c3ccc
    4OCC(=O)Nc4c3    		 2-[(3~{S})-7-fluoranyl-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-~{N}-methyl-ethanamide
    19364 ECW 1 C18 H19 Br N2 O6 InChI=1S/C18H19BrN2O6/c1-
    18(2,3)20(10-12-7-5-4-6-8
    -12)15(22)11-26-17(23)14-
    9-13(19)16(27-14)21(24)25
    /h4-9H,10-11H2,1-3H3;
    ZLXQPKWHPMMLFG-UHFFFAOYSA-N    		 CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c2cc(c(o
    2)[N+](=O)[O-])Br; CC(C)(C)N(Cc1ccccc1)C
    (=O)COC(=O)c2oc(c(Br)c2)[N+]([O-])=O    		 [2-[tert-butyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl] 4-bromanyl-5-nitro-furan-2-carboxylate
    19365 ECX
    CHEMBL60475
    ZINC000002015711    		 1 C5 H11 N O2 S InChI=1S/C5H11NO2S/c1-2-9
    -3-4(6)5(7)8/h4H,2-3,6H2,
    1H3,(H,7,8)/t4-/m0/s1;
    ULXKXLZEOGLCRJ-BYPYZUCNSA-N    		 CCSCC(C(=O)O)N; CCSC[C@@H](C(=O)O)N; CCS
    C[C@H](N)C(O)=O; CCSC[CH](N)C(O)=O; O=C(
    O)C(N)CSCC    		 S-ethyl-L-cysteine
    19366 ECY
    CHEMBL4094135    		 4 C37 H39 Cl N4 O4 InChI=1S/C37H39ClN4O4/c1-
    22-18-28(19-23(2)33(22)38
    )46-17-8-14-30-29-12-7-13
    -31(32-24(3)39-40(5)25(32
    )4)34(29)42-16-9-15-41(36
    (43)35(30)42)21-26-10-6-1
    1-27(20-26)37(44)45/h6-7,
    10-13,18-20H,8-9,14-17,21
    H2,1-5H3,(H,44,45);
    VMBSCFPYXBSHSU-UHFFFAOYSA-N    		 Cc1cc(cc(c1Cl)C)OCCCc2c3cccc(c3n4c2C(=O)
    N(CCC4)Cc5cccc(c5)C(=O)O)c6c(nn(c6C)C)C;
    Cn1nc(C)c(c1C)c2cccc3c(CCCOc4cc(C)c(Cl)
    c(C)c4)c5n(CCCN(Cc6cccc(c6)C(O)=O)C5=O)c
    23; Cc1cc(cc(C)c1Cl)OCCCc3c2C(N(CCCn2c4c
    (cccc34)c5c(C)nn(C)c5C)Cc6cccc(c6)C(O)=O
    )=O    		 3-({11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}methyl)benzoic acid
    19367 ECZ
    CHEMBL123798
    ZINC000013782469    		 2 C16 H11 F3 N2 O2 InChI=1S/C16H11F3N2O2/c1-
    23-12-4-2-3-11-13(12)20-1
    4(21-15(11)22)9-5-7-10(8-
    6-9)16(17,18)19/h2-8H,1H3
    ,(H,20,21,22);
    PFWLEODBNCMHGH-UHFFFAOYSA-N    		 COc1cccc2C(=O)NC(=Nc12)c3ccc(cc3)C(F)(F)
    F; COc1cccc2c1N=C(NC2=O)c3ccc(cc3)C(F)(F
    )F    		 8-METHOXY-2-[4-(TRIFLUOROMETHYL)PHENYL]-3,4-DIHYDROQUINAZOLIN-4-ONE
    19368 ED0 2 C16 H12 F3 N3 InChI=1S/C16H12F3N3/c17-1
    6(18,19)13-5-1-2-6-15(13)
    21-14-7-3-4-11-8-22(10-20
    )9-12(11)14/h1-7,21H,8-9H
    2;
    CLAZWTDTANKWLV-UHFFFAOYSA-N    		 c1ccc(c(c1)C(F)(F)F)Nc2cccc3c2CN(C3)C#N;
    FC(F)(F)c1ccccc1Nc1cccc2CN(Cc21)C#N; FC
    (F)(F)c1ccccc1Nc2cccc3CN(Cc23)C#N    		 4-[2-(trifluoromethyl)anilino]-1,3-dihydro-2H-isoindole-2-carbonitrile
    19369 ED1
    ZINC000058632712    		 2 C40 H48 N6 O6 S InChI=1S/C40H48N6O6S/c1-4
    0(2,3)52-39(49)44-20-18-3
    2(19-21-44)27-46(23-22-45
    (28-35-26-42-29-43(35)4)3
    4-15-12-31(25-41)13-16-34
    )53(50,51)37-11-6-5-10-36
    (37)33-9-7-8-30(24-33)14-
    17-38(47)48/h5-13,15-16,2
    4,26,29,32H,14,17-23,27-2
    8H2,1-4H3,(H,47,48);
    IQLSFMXNAXIRFW-UHFFFAOYSA-N    		 Cn1cncc1CN(CCN(CC2CCN(CC2)C(=O)OC(C)(C)C
    )[S](=O)(=O)c3ccccc3c4cccc(CCC(O)=O)c4)c
    5ccc(cc5)C#N; CC(C)(C)OC(=O)N1CCC(CC1)CN
    (CCN(Cc2cncn2C)c3ccc(cc3)C#N)S(=O)(=O)c4
    ccccc4c5cccc(c5)CCC(=O)O; CC(C)(C)OC(=O)
    N1CCC(CC1)C[N@@](CC[N@@](Cc2cncn2C)c3ccc
    (cc3)C#N)S(=O)(=O)c4ccccc4c5cccc(c5)CCC(
    =O)O; O=C(O)CCc1cccc(c1)c2ccccc2S(=O)(=O
    )N(CC3CCN(C(=O)OC(C)(C)C)CC3)CCN(c4ccc(C
    #N)cc4)Cc5cncn5C    		 3-{2'-[{[1-(tert-butoxycarbonyl)piperidin-4-yl]methyl}(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)sulfamoyl]biphenyl-3-yl}propanoic acid
    19370 ED2
    CHEMBL215769
    ZINC000014952243    		 2 C25 H27 N7 O2 S InChI=1S/C25H27N7O2S/c1-2
    9-18-25(28-20-29)35(33,34
    )32(16-22-6-4-3-5-7-22)13
    -12-31(17-24-15-27-19-30(
    24)2)23-10-8-21(14-26)9-1
    1-23/h3-11,15,18-20H,12-1
    3,16-17H2,1-2H3;
    IDHGAQOVWWBGFK-UHFFFAOYSA-N    		 O=S(=O)(c1ncn(c1)C)N(Cc2ccccc2)CCN(c3ccc
    (C#N)cc3)Cc4cncn4C; Cn1cnc(c1)[S](=O)(=O
    )N(CCN(Cc2cncn2C)c3ccc(cc3)C#N)Cc4ccccc4
    ; Cn1cc(nc1)S(=O)(=O)N(CCN(Cc2cncn2C)c3c
    cc(cc3)C#N)Cc4ccccc4; Cn1cc(nc1)S(=O)(=O
    )[N@@](CCN(Cc2cncn2C)c3ccc(cc3)C#N)Cc4cc
    ccc4    		 N-benzyl-N-(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)-1-methyl-1H-imidazole-4-sulfonamide
    19371 ED3 1 C22 H19 Cl N4 O4 InChI=1S/C22H19ClN4O4/c1-
    11-13(19(28)18-12(2)24-26
    (4)20(18)29)9-10-16-17(11
    )21(30)27(22(31)25(16)3)1
    5-8-6-5-7-14(15)23/h5-10,
    29H,1-4H3;
    TUTSWQSDTDEPDU-UHFFFAOYSA-N    		 Cc1c(ccc2c1C(=O)N(C(=O)N2C)c3ccccc3Cl)C(
    =O)c4c(nn(c4O)C)C; Cn1nc(C)c(c1O)C(=O)c2
    ccc3N(C)C(=O)N(C(=O)c3c2C)c4ccccc4Cl    		 3-(2-chlorophenyl)-6-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-1,5-dimethyl-quinazoline-2,4-dione
    19372 ED4
    CHEMBL385072
    ZINC000039187970    		 1 C29 H40 N8 O4 S InChI=1S/C29H40N8O4S/c1-2
    9(2,3)41-28(38)35-12-10-2
    4(11-13-35)18-37(42(39,40
    )27-20-33(4)22-32-27)15-1
    4-36(19-26-17-31-21-34(26
    )5)25-8-6-23(16-30)7-9-25
    /h6-9,17,20-22,24H,10-15,
    18-19H2,1-5H3;
    NYTPJJDEMIZHPE-UHFFFAOYSA-N    		 CC(C)(C)OC(=O)N1CCC(CC1)CN(CCN(Cc2cncn2C
    )c3ccc(cc3)C#N)S(=O)(=O)c4cn(cn4)C; CC(C
    )(C)OC(=O)N1CCC(CC1)C[N@@](CCN(Cc2cncn2C
    )c3ccc(cc3)C#N)S(=O)(=O)c4cn(cn4)C; Cn1c
    nc(c1)[S](=O)(=O)N(CCN(Cc2cncn2C)c3ccc(c
    c3)C#N)CC4CCN(CC4)C(=O)OC(C)(C)C; O=S(=O
    )(c1ncn(c1)C)N(CC2CCN(C(=O)OC(C)(C)C)CC2
    )CCN(c3ccc(C#N)cc3)Cc4cncn4C    		 tert-butyl 4-({(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)[(1-methyl-1H-imidazol-4-yl)sulfonyl]amino}methyl)piperidine-1-carboxylate
    19373 ED5
    ZINC000039187973    		 2 C32 H42 N6 O4 S InChI=1S/C32H42N6O4S/c1-2
    5-8-6-7-9-30(25)43(40,41)
    38(22-27-14-16-36(17-15-2
    7)31(39)42-32(2,3)4)19-18
    -37(23-29-21-34-24-35(29)
    5)28-12-10-26(20-33)11-13
    -28/h6-13,21,24,27H,14-19
    ,22-23H2,1-5H3;
    CHEKEDNUVFBGCF-UHFFFAOYSA-N    		 Cn1cncc1CN(CCN(CC2CCN(CC2)C(=O)OC(C)(C)C
    )[S](=O)(=O)c3ccccc3C)c4ccc(cc4)C#N; Cc1
    ccccc1S(=O)(=O)N(CCN(Cc2cncn2C)c3ccc(cc3
    )C#N)CC4CCN(CC4)C(=O)OC(C)(C)C; O=C(OC(C
    )(C)C)N1CCC(CC1)CN(S(=O)(=O)c2ccccc2C)CC
    N(c3ccc(C#N)cc3)Cc4cncn4C; Cc1ccccc1S(=O
    )(=O)[N@](CC[N@@](Cc2cncn2C)c3ccc(cc3)C#
    N)CC4CCN(CC4)C(=O)OC(C)(C)C    		 tert-butyl 4-({(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)[(2-methylphenyl)sulfonyl]amino}methyl)piperidine-1-carboxylate
    19374 ED7
    ZINC000039187972    		 1 C28 H29 N5 O2 S InChI=1S/C28H29N5O2S/c1-2
    3-8-6-7-11-28(23)36(34,35
    )33(20-25-9-4-3-5-10-25)1
    7-16-32(21-27-19-30-22-31
    (27)2)26-14-12-24(18-29)1
    3-15-26/h3-15,19,22H,16-1
    7,20-21H2,1-2H3;
    OERKOZXSGCATSB-UHFFFAOYSA-N    		 Cc1ccccc1S(=O)(=O)N(CCN(Cc2cncn2C)c3ccc(
    cc3)C#N)Cc4ccccc4; Cn1cncc1CN(CCN(Cc2ccc
    cc2)[S](=O)(=O)c3ccccc3C)c4ccc(cc4)C#N;
    N#Cc4ccc(N(CCN(Cc1ccccc1)S(=O)(=O)c2cccc
    c2C)Cc3cncn3C)cc4; Cc1ccccc1S(=O)(=O)[N@
    ](CCN(Cc2cncn2C)c3ccc(cc3)C#N)Cc4ccccc4    		 N-benzyl-N-(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)-2-methylbenzenesulfonamide
    19375 ED8
    CHEMBL1614933
    ZINC000064746655    		 1 C26 H25 F3 N4 O3 S InChI=1S/C26H25F3N4O3S/c1
    -32-10-8-17(9-11-32)36-18
    -6-7-20-21(12-18)33(15-31
    -20)23-13-22(24(37-23)25(
    30)34)35-14-16-4-2-3-5-19
    (16)26(27,28)29/h2-7,12-1
    3,15,17H,8-11,14H2,1H3,(H
    2,30,34);
    FNHUNERGHGEZMB-UHFFFAOYSA-N    		 CN1CCC(CC1)Oc2ccc3c(c2)n(cn3)c4cc(c(s4)C
    (=O)N)OCc5ccccc5C(F)(F)F; FC(F)(F)c1cccc
    c1COc5c(sc(n4cnc3ccc(OC2CCN(C)CC2)cc34)c
    5)C(=O)N; CN1CCC(CC1)Oc2ccc3ncn(c4sc(C(N
    )=O)c(OCc5ccccc5C(F)(F)F)c4)c3c2    		 5-{6-[(1-methylpiperidin-4-yl)oxy]-1H-benzimidazol-1-yl}-3-{[2-(trifluoromethyl)benzyl]oxy}thiophene-2-carboxamide
    19376 ED9
    CHEMBL4297608
    DB05295
    ZINC000003934328    		 1 C30 H50 O5 InChI=1S/C30H50O5/c1-20(9
    -6-15-29(3,4)34)24-13-14-
    25-22(10-7-16-30(24,25)5)
    11-12-23-19-26(32)28(27(3
    3)21(23)2)35-18-8-17-31/h
    11-12,20,24-28,31-34H,2,6
    -10,13-19H2,1,3-5H3/b22-1
    1+,23-12-/t20-,24-,25+,26
    -,27-,28-,30-/m1/s1;
    FZEXGDDBXLBRTD-AYIMTCTASA-N    		 C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C(\CCC[
    C@]12C)=C\C=C3\C[C@@H](O)[C@@H](OCCCO)[C
    @H](O)C3=C; CC(CCCC(C)(C)O)C1CCC2C1(CCCC
    2=CC=C3CC(C(C(C3=C)O)OCCCO)O)C; O(CCCO)C
    3C(O)C(\C(=C/C=C1\CCCC2(C)C(C(C)CCCC(O)(
    C)C)CCC12)CC3O)=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)OCCCO)O)C; C[CH](
    CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=
    C3C[CH](O)[CH](OCCCO)[CH](O)C3=C    		 (1R,2R,3R,5Z,7E,14beta,17alpha)-2-(3-hydroxypropoxy)-9,10-secocholesta-5,7,10-triene-1,3,25-triol
    19377 EDA
    ZINC000025762090    		 0 C12 H14 N5 O6 P InChI=1S/C12H14N5O6P/c18-
    7-3-9(23-8(7)4-22-24(19,2
    0)21)17-6-14-10-11-13-1-2
    -16(11)5-15-12(10)17/h1-2
    ,5-9,18H,3-4H2,(H2,19,20,
    21)/t7-,8+,9+/m0/s1;
    CACCSKNYAUKFAV-DJLDLDEBSA-N    		 c1cn2cnc3c(c2n1)ncn3[C@H]4C[C@@H]([C@H](
    O4)COP(=O)(O)O)O; O[CH]1C[CH](O[CH]1CO[P
    ](O)(O)=O)n2cnc3c4nccn4cnc23; O[C@H]1C[C
    @@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c4nccn4
    cnc23; O=P(O)(O)OCC4OC(n3cnc1c3ncn2ccnc1
    2)CC4O; c1cn2cnc3c(c2n1)ncn3C4CC(C(O4)CO
    P(=O)(O)O)O    		 3-[2-DEOXY-RIBOFURANOSYL]-3H-1,3,4,5A,8-PENTAAZA-AS-INDACENE-5'-MONOPHOSPHATE
    19378 EDB
    ZINC000103540236    		 1 C22 H17 Cl2 N5 O2 S InChI=1S/C22H17Cl2N5O2S/c
    23-15-6-2-7-16(21(15)24)2
    6-22(31)27-20-12-17(18-8-
    3-9-32-18)28-29(20)14-5-1
    -4-13(10-14)11-19(25)30/h
    1-10,12,28H,11H2,(H2,25,3
    0)(H,26,31)/b27-20+;
    YEVPKQHEAVIPSH-NHFJDJAPSA-N    		 Clc1cccc(c1Cl)NC(=O)/N=C3/N(NC(c2sccc2)=
    C3)c4cc(ccc4)CC(=O)N; c1cc(cc(c1)N2C(=NC
    (=O)Nc3cccc(c3Cl)Cl)C=C(N2)c4cccs4)CC(=O
    )N; c1cc(cc(c1)N2/C(=N/C(=O)Nc3cccc(c3Cl
    )Cl)/C=C(N2)c4cccs4)CC(=O)N; NC(=O)Cc1cc
    cc(c1)N2NC(=CC2=NC(=O)Nc3cccc(Cl)c3Cl)c4
    sccc4    		 2-{3-[(5E)-5-{[(2,3-dichlorophenyl)carbamoyl]imino}-3-thiophen-2-yl-2,5-dihydro-1H-pyrazol-1-yl]phenyl}acetamide
    19379 EDC
    ZINC000098208822    		 0 C11 H14 N3 O7 P InChI=1S/C11H14N3O7P/c15-
    7-5-10(21-8(7)6-20-22(17,
    18)19)14-3-1-9-12-2-4-13(
    9)11(14)16/h1-4,7-8,10,15
    H,5-6H2,(H2,17,18,19)/t7-
    ,8+,10+/m0/s1;
    GFTHJCBXWZWVBW-QXFUBDJGSA-N    		 O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=Cc3n
    ccn3C2=O; O[C@H]1C[C@@H](O[C@@H]1CO[P](O
    )(O)=O)N2C=Cc3nccn3C2=O; c1cn2c(n1)C=CN(
    C2=O)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)
    O; c1cn2c(n1)C=CN(C2=O)C3CC(C(O3)COP(=O)
    (O)O)O; O=P(O)(O)OCC3OC(N2C(=O)n1c(ncc1)
    C=C2)CC3O    		 N3,N4-ETHENO-2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE;
    6-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)imidazo[1,2-c]pyrimidin-5(6H)-one
    19380 EDD
    ZINC000103540250    		 2 C22 H23 Cl2 N5 O2 InChI=1S/C22H23Cl2N5O2/c1
    -22(2,3)17-12-19(27-21(31
    )26-16-9-5-8-15(23)20(16)
    24)29(28-17)14-7-4-6-13(1
    0-14)11-18(25)30/h4-10,12
    ,28H,11H2,1-3H3,(H2,25,30
    )(H,26,31)/b27-19+;
    LLLDJNNXZHGRQO-ZXVVBBHZSA-N    		 CC(C)(C)C1=CC(=NC(=O)Nc2cccc(c2Cl)Cl)N(N
    1)c3cccc(c3)CC(=O)N; Clc1cccc(c1Cl)NC(=O
    )/N=C3\C=C(NN3c2cccc(c2)CC(=O)N)C(C)(C)C
    ; CC(C)(C)C1=CC(=NC(=O)Nc2cccc(Cl)c2Cl)N
    (N1)c3cccc(CC(N)=O)c3    		 2-[3-(3-tert-butyl-5-{[(2,3-dichlorophenyl)carbamoyl]imino}-2,5-dihydro-1H-pyrazol-1-yl)phenyl]acetamide
    19381 EDE
    ZINC000098208823    		 0 C34 H59 N11 O10 InChI=1S/C34H59N11O10/c35
    -17-25(45-33(53)27(48)18-
    42-29(49)15-23(37)20-8-10
    -21(46)11-9-20)32(52)44-2
    4(34(54)55)6-3-5-22(36)26
    (47)16-30(50)43-19-31(51)
    41-14-4-13-40-12-2-1-7-28
    (38)39/h8-11,22-27,40,46-
    48H,1-7,12-19,35-37H2,(H3
    ,38,39)(H,41,51)(H,42,49)
    (H,43,50)(H,44,52)(H,45,5
    3)(H,54,55)/t22-,23-,24+,
    25-,26+,27-/m0/s1;
    WEPSNLBXXUYQJF-LQXCWRENSA-N    		 O=C(NCCCNCCCCC(=[N@H])N)CNC(=O)CC(O)C(N)
    CCCC(C(=O)O)NC(=O)C(NC(=O)C(O)CNC(=O)CC(
    N)c1ccc(O)cc1)CN; NC[CH](NC(=O)[CH](O)CN
    C(=O)C[CH](N)c1ccc(O)cc1)C(=O)N[CH](CCC[
    CH](N)[CH](O)CC(=O)NCC(=O)NCCCNCCCCC(N)=
    N)C(O)=O; [H]N=C(CCCCNCCCNC(=O)CNC(=O)CC
    (C(CCCC(C(=O)O)NC(=O)C(CN)NC(=O)C(CNC(=O
    )CC(c1ccc(cc1)O)N)O)N)O)N; [H]/N=C(\CCCC
    NCCCNC(=O)CNC(=O)C[C@H]([C@H](CCC[C@H](C
    (=O)O)NC(=O)[C@H](CN)NC(=O)[C@H](CNC(=O)
    C[C@@H](c1ccc(cc1)O)N)O)N)O)/N; NC[C@H](
    NC(=O)[C@@H](O)CNC(=O)C[C@H](N)c1ccc(O)c
    c1)C(=O)N[C@H](CCC[C@H](N)[C@H](O)CC(=O)
    NCC(=O)NCCCNCCCCC(N)=N)C(O)=O    		 EDEINE B
    19382 EDF
    CHEMBL4748851    		 1 C23 H25 N5 O InChI=1S/C23H25N5O/c1-15(
    2)28-16(3)22(29)27(4)20-1
    1-10-18(14-21(20)28)25-23
    -24-13-12-19(26-23)17-8-6
    -5-7-9-17/h5-16H,1-4H3,(H
    ,24,25,26)/t16-/m1/s1;
    KWZYVXCTSOTEMY-MRXNPFEDSA-N    		 CC1C(=O)N(c2ccc(cc2N1C(C)C)Nc3nccc(n3)c4
    ccccc4)C; CC(C)N1[CH](C)C(=O)N(C)c2ccc(N
    c3nccc(n3)c4ccccc4)cc12; C[C@@H]1C(=O)N(
    c2ccc(cc2N1C(C)C)Nc3nccc(n3)c4ccccc4)C;
    CC(C)N1[C@H](C)C(=O)N(C)c2ccc(Nc3nccc(n3
    )c4ccccc4)cc12    		 (3~{R})-1,3-dimethyl-6-[(4-phenylpyrimidin-2-yl)amino]-4-propan-2-yl-3~{H}-quinoxalin-2-one
    19383 EDG
    CHEMBL406973
    DB03411
    ZINC000001492251    		 9 C5 H11 N O3 InChI=1S/C5H11NO3/c7-2-3-
    5(9)4(8)1-6-3/h3-9H,1-2H2
    /t3-,4-,5-/m0/s1;
    OQEBIHBLFRADNM-YUPRTTJUSA-N    		 C1[C@@H]([C@H]([C@@H](N1)CO)O)O; C1C(C(C
    (N1)CO)O)O; OC[C@@H]1NC[C@H](O)[C@H]1O;
    OC[CH]1NC[CH](O)[CH]1O    		 1,4-DIDEOXY-1,4-IMINO-L-ARABINITOL
    19384 EDH
    ZINC000030625264    		 1 C18 H18 N4 O2 InChI=1S/C18H18N4O2/c1-2-
    10-22-15-9-4-3-8-14(15)20
    -18(22)21-17(24)13-7-5-6-
    12(11-13)16(19)23/h3-9,11
    H,2,10H2,1H3,(H2,19,23)(H
    ,20,21,24);
    UOZVVPXKJGOFIG-UHFFFAOYSA-N    		 CCCN1C(Nc2ccccc12)=NC(=O)c3cccc(c3)C(N)=
    O; C(c3cccc(C(=O)/N=C1\Nc2c(N1CCC)cccc2)
    c3)(=O)N; CCCN1c2ccccc2NC1=NC(=O)c3cccc(
    c3)C(=O)N; CCCN\1c2ccccc2N/C1=N\C(=O)c3c
    ccc(c3)C(=O)N    		 N~1~-(1-propyl-1,3-dihydro-2H-benzimidazol-2-ylidene)benzene-1,3-dicarboxamide;
    EDHS-206
    19385 EDI
    ZINC000098208824    		 0 C12 H16 I N4 O7 P InChI=1S/C12H16IN4O7P/c13
    -1-2-16-5-15-11-10(12(16)
    19)14-6-17(11)9-3-7(18)8(
    24-9)4-23-25(20,21)22/h5-
    9,18H,1-4H2,(H2,20,21,22)
    /t7-,8+,9+/m0/s1;
    VZODOTFJXVCKSN-DJLDLDEBSA-N    		 c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)N=CN(C2
    =O)CCI; O=P(O)(O)OCC3OC(n2cnc1c2N=CN(C1=
    O)CCI)CC3O; c1nc2c(n1[C@H]3C[C@@H]([C@H]
    (O3)COP(=O)(O)O)O)N=CN(C2=O)CCI; O[C@H]1
    C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O
    )N(CCI)C=Nc23; O[CH]1C[CH](O[CH]1CO[P](O
    )(O)=O)n2cnc3C(=O)N(CCI)C=Nc23    		 2'-deoxy-1-(2-iodoethyl)inosine
    19386 EDJ
    CHEMBL4128069
    ZINC000253387916    		 5 C21 H21 Br N4 O5 InChI=1S/C21H21BrN4O5/c1-
    23-19(27)13-7-5-6-8-15(13
    )31-20-14(22)11-24-21(26-
    20)25-12-9-16(28-2)18(30-
    4)17(10-12)29-3/h5-11H,1-
    4H3,(H,23,27)(H,24,25,26);
    NEXGBSJERNQRSV-UHFFFAOYSA-N    		 CNC(=O)c1ccccc1Oc2nc(Nc3cc(OC)c(OC)c(OC)
    c3)ncc2Br; CNC(=O)c1ccccc1Oc2c(cnc(n2)Nc
    3cc(c(c(c3)OC)OC)OC)Br; c1(c(Br)cnc(n1)N
    c2cc(OC)c(OC)c(OC)c2)Oc3ccccc3/C(O)=N/C    		 2-({5-bromo-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}oxy)-N-methylbenzene-1-carboximidic acid
    19387 EDK
    CHEMBL434063
    ZINC000001490073    		 18 C30 H29 N3 O4 InChI=1S/C30H29N3O4/c1-33
    (28-13-7-8-18-31-28)19-20
    -37-24-16-14-22(15-17-24)
    21-27(30(35)36)32-26-12-6
    -5-11-25(26)29(34)23-9-3-
    2-4-10-23/h2-18,27,32H,19
    -21H2,1H3,(H,35,36)/t27-/
    m0/s1;
    QTQMRBZOBKYXCG-MHZLTWQESA-N    		 CN(CCOc1ccc(cc1)CC(C(=O)O)Nc2ccccc2C(=O)
    c3ccccc3)c4ccccn4; CN(CCOc1ccc(cc1)C[C@@
    H](C(=O)O)Nc2ccccc2C(=O)c3ccccc3)c4ccccn
    4; CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c3cc
    ccc3)C(O)=O)cc1)c4ccccn4; CN(CCOc1ccc(C[
    CH](Nc2ccccc2C(=O)c3ccccc3)C(O)=O)cc1)c4
    ccccn4    		 (2~{S})-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[[2-(phenylcarbonyl)phenyl]amino]propanoic acid
    19388 EDM 3 C9 H13 N3 O2 S InChI=1S/C9H13N3O2S/c1-5-
    7-6-8(12(2)3)11-9(10-7)15
    (4,13)14/h5-6H,1H2,2-4H3;
    LWXYVFFCCMAZFC-UHFFFAOYSA-N    		 CN(C)c1cc(C=C)nc(n1)[S](C)(=O)=O; O=S(=O
    )(c1nc(\C=C)cc(n1)N(C)C)C; CN(C)c1cc(nc(
    n1)S(=O)(=O)C)C=C    		 6-ethenyl-N,N-dimethyl-2-(methylsulfonyl)pyrimidin-4-amine
    19389 EDN
    CHEMBL816
    DB14189
    ZINC000037253587    		 2 C2 H8 N2 InChI=1S/C2H8N2/c3-1-2-4/
    h1-4H2;
    PIICEJLVQHRZGT-UHFFFAOYSA-N    		 C(CN)N; NCCN ETHANE-1,2-DIAMINE;
    ETHYLENEDIAMINE
    19390 EDO
    CHEMBL457299
    ZINC000005224354    		 169 C2 H6 O2 InChI=1S/C2H6O2/c3-1-2-4/
    h3-4H,1-2H2;
    LYCAIKOWRPUZTN-UHFFFAOYSA-N    		 OCCO; C(CO)O 1,2-ETHANEDIOL;
    ETHYLENE GLYCOL
    19391 EDP
    ZINC000000968353    		 1 C11 H18 N2 O2 S InChI=1S/C11H18N2O2S/c1-4
    -6-7(3)11(5-2)8(14)12-10(
    16)13-9(11)15/h7H,4-6H2,1
    -3H3,(H2,12,13,14,15,16)/
    t7-/m1/s1;
    IUJDSEJGGMCXSG-SSDOTTSWSA-N    		 CCC[C@@H](C)C1(CC)C(=O)NC(=S)NC1=O; CCC[
    CH](C)C1(CC)C(=O)NC(=S)NC1=O; CCCC(C)C1(
    C(=O)NC(=S)NC1=O)CC; CCC[C@@H](C)C1(C(=O
    )NC(=S)NC1=O)CC; O=C1NC(=S)NC(=O)C1(C(C)
    CCC)CC    		 5-ethyl-5-[(2R)-pentan-2-yl]-2-thioxodihydropyrimidine-4,6(1H,5H)-dione;
    Thiopental
    19392 EDR
    CHEMBL1104
    DB01010
    ZINC000000001341    		 2 C10 H16 N O InChI=1S/C10H15NO/c1-4-11
    (2,3)9-6-5-7-10(12)8-9/h5
    -8H,4H2,1-3H3/p+1;
    VWLHWLSRQJQWRG-UHFFFAOYSA-O    		 CC[N+](C)(C)c1cccc(c1)O; Oc1cccc(c1)[N+]
    (C)(CC)C; CC[N+](C)(C)c1cccc(O)c1    		 EDROPHONIUM ION
    19393 EDS
    CHEMBL1650559
    DB12615
    ZINC000068150640    		 1 C25 H48 N6 O10 InChI=1S/C25H48N6O10/c1-2
    5(37)11-38-24(18(35)21(25
    )29-2)41-20-15(31-22(36)1
    6(33)5-6-26)9-14(28)19(17
    (20)34)40-23-13(27)4-3-12
    (39-23)10-30-7-8-32/h3,13
    -21,23-24,29-30,32-35,37H
    ,4-11,26-28H2,1-2H3,(H,31
    ,36)/t13-,14+,15-,16+,17+
    ,18-,19-,20+,21-,23-,24-,
    25+/m1/s1;
    IYDYFVUFSPQPPV-PEXOCOHZSA-N    		 CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CC=C
    (O3)CNCCO)N)N)NC(=O)C(CCN)O)O; CN[C@@H]1
    [C@@H](O)[C@H](OC[C@]1(C)O)O[C@@H]2[C@@H
    ](O)[C@H](O[C@H]3OC(=CC[C@H]3N)CNCCO)[C@
    @H](N)C[C@H]2NC(=O)[C@@H](O)CCN; CN[CH]1
    [CH](O)[CH](OC[C]1(C)O)O[CH]2[CH](O)[CH]
    (O[CH]3OC(=CC[CH]3N)CNCCO)[CH](N)C[CH]2N
    C(=O)[CH](O)CCN; C1(C(NC(=O)C(CCN)O)CC(C
    (C1O)OC2C(CC=C(O2)CNCCO)N)N)OC3C(C(NC)C(
    O)(CO3)C)O; C[C@@]1(CO[C@@H]([C@@H]([C@H
    ]1NC)O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H
    ]2O)O[C@@H]3[C@@H](CC=C(O3)CNCCO)N)N)NC(
    =O)[C@H](CCN)O)O    		 (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-{[(2S,3R)-3-amino-6-{[(2-hydroxyethyl)amino]methyl}-3,4-dihydro-2H-pyran-2-y l]oxy}-2-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-3-hydroxycyclohexyl]-2-hydroxybutanamide;
    plazomicin
    19394 EDT
    CHEMBL858
    DB00974
    ZINC000019364242    		 39 C10 H16 N2 O8 InChI=1S/C10H16N2O8/c13-7
    (14)3-11(4-8(15)16)1-2-12
    (5-9(17)18)6-10(19)20/h1-
    6H2,(H,13,14)(H,15,16)(H,
    17,18)(H,19,20);
    KCXVZYZYPLLWCC-UHFFFAOYSA-N    		 O=C(O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O; OC
    (=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O; C(CN
    (CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O    		 {[-(BIS-CARBOXYMETHYL-AMINO)-ETHYL]-CARBOXYMETHYL-AMINO}-ACETIC ACID
    19395 EDU
    CHEMBL222932
    ZINC000003794605    		 2 C11 H12 N2 O5 InChI=1S/C11H12N2O5/c1-2-
    6-4-13(11(17)12-10(6)16)9
    -3-7(15)8(5-14)18-9/h1,4,
    7-9,14-15H,3,5H2,(H,12,16
    ,17)/t7-,8+,9+/m0/s1;
    CDEURGJCGCHYFH-DJLDLDEBSA-N    		 C#CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O; OC[C
    H]1O[CH](C[CH]1O)N2C=C(C#C)C(=O)NC2=O; O
    =C1NC(=O)N(C=C1C#C)C2OC(C(O)C2)CO; C#CC1
    =CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO
    )O; OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(C#C)C
    (=O)NC2=O    		 2'-deoxy-5-ethynyluridine
    19396 EDV
    ZINC000038978815    		 2 C12 H14 N2 O5 InChI=1S/C12H14N2O5/c1-3-
    7-4-14(12(18)13-10(7)17)1
    1-6(2)9(16)8(5-15)19-11/h
    1,4,6,8-9,11,15-16H,5H2,2
    H3,(H,13,17,18)/t6-,8+,9-
    ,11+/m0/s1;
    HBALXYGFMJGYHQ-GTQWGBSQSA-N    		 CC1C(C(OC1N2C=C(C(=O)NC2=O)C#C)CO)O; C[C
    @H]1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O
    )C#C)CO)O; O=C1NC(=O)N(C=C1C#C)C2OC(C(O)
    C2C)CO; C[C@H]1[C@H](O)[C@@H](CO)O[C@H]1
    N2C=C(C#C)C(=O)NC2=O; C[CH]1[CH](O)[CH](
    CO)O[CH]1N2C=C(C#C)C(=O)NC2=O    		 1-(2-deoxy-2-methyl-beta-D-arabinofuranosyl)-5-ethynylpyrimidine-2,4(1H,3H)-dione;
    (2'S)-2'-DEOXY-2'-METHYL-5-ETHYNYLURIDINE
    19397 EDX
    ZINC000031829399    		 0 C15 H22 N4 O4 InChI=1S/C15H22N4O4/c16-1
    4(17)18-9-5-4-8-12(13(20)
    21)19-15(22)23-10-11-6-2-
    1-3-7-11/h1-3,6-7,12H,4-5
    ,8-10H2,(H,19,22)(H,20,21
    )(H4,16,17,18)/t12-/m0/s1;
    KTPKIMJAZDFELN-LBPRGKRZSA-N    		 c1ccc(cc1)COC(=O)NC(CCCCNC(=N)N)C(=O)O;
    [H]/N=C(/N)\NCCCC[C@@H](C(=O)O)NC(=O)OCc
    1ccccc1; NC(=N)NCCCC[C@H](NC(=O)OCc1cccc
    c1)C(O)=O; NC(=N)NCCCC[CH](NC(=O)OCc1ccc
    cc1)C(O)=O    		 (2~{S})-6-carbamimidamido-2-(phenylmethoxycarbonylamino)hexanoic acid
    19398 EDZ
    ZINC000584905539    		 1 C11 H12 N4 O2 S InChI=1S/C11H12N4O2S/c16-
    6-5-8-3-1-2-4-9(8)13-11(1
    7)14-10-7-12-15-18-10/h1-
    4,7,16H,5-6H2,(H2,13,14,1
    7);
    DJQZHXFMOOHESI-UHFFFAOYSA-N    		 c1ccc(c(c1)CCO)NC(=O)Nc2cnns2; c1ccc(c(c
    1)CCO)NC(Nc2cnns2)=O; OCCc1ccccc1NC(=O)N
    c2snnc2    		 1-[2-(2-hydroxyethyl)phenyl]-3-(1,2,3-thiadiazol-5-yl)urea
    19399 EE0
    CHEMBL1916081
    ZINC000000391822    		 0 C5 H11 N O2 InChI=1S/C5H11NO2/c1-2-3-
    4(6)5(7)8/h4H,2-3,6H2,1H3
    ,(H,7,8)/t4-/m1/s1;
    SNDPXSYFESPGGJ-SCSAIBSYSA-N    		 CCC[C@@H](N)C(O)=O; CCC[CH](N)C(O)=O; CC
    C[C@H](C(=O)O)N; CCCC(C(=O)O)N    		 (2~{R})-2-azanylpentanoic acid
    19400 EE1 9 C26 H34 N7 O22 P3 InChI=1S/C26H34N7O22P3/c2
    7-21-15-23(30-7-29-21)33(
    8-31-15)25-20(54-56(43,44
    )45)18(38)13(53-25)6-51-5
    8(48,49)55-57(46,47)50-5-
    12-17(37)19(39)24(52-12)3
    2-2-1-9(11(4-32)22(28)40)
    10(3-14(34)35)16(36)26(41
    )42/h1-2,4,7-10,12-13,17-
    20,24-25,37-39H,3,5-6H2,(
    H2,28,40)(H,34,35)(H,41,4
    2)(H,46,47)(H,48,49)(H2,2
    7,29,30)(H2,43,44,45)/t9-
    ,10-,12+,13+,17+,18+,19+,
    20+,24+,25+/m0/s1;
    WSGZIHXYYXDDDT-PJNAXEGASA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    P(=O)(O)OCC4C(C(C(O4)N5C=CC(C(=C5)C(=O)N
    )C(CC(=O)O)C(=O)C(=O)O)O)O)O)OP(=O)(O)O)
    N; NC(=O)C1=CN(C=C[C@H]1[C@H](CC(O)=O)C(
    =O)C(O)=O)[C@@H]2O[C@H](CO[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)ncnc45)[C@@H](O)[C@H
    ]2O; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@
    H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4
    [C@H]([C@H]([C@@H](O4)N5C=C[C@H](C(=C5)C
    (=O)N)[C@H](CC(=O)O)C(=O)C(=O)O)O)O)O)OP
    (=O)(O)O)N; NC(=O)C1=CN(C=C[CH]1[CH](CC(
    O)=O)C(=O)C(O)=O)[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    		 (3~{S})-3-[(4~{S})-3-aminocarbonyl-1-[(2~{R},3~{R},4~{S},5~{R})-5-[[[[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]-4~{H}-pyridin-4-yl]-2-oxidanylidene-pentanedioic acid;
    NADPH with ketoglutarate adduct
    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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