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

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    39201
    V22    		 1 C25 H29 N6 O2 InChI=1S/C25H29N6O2/c32-2
    4-12-21(29-23-8-4-5-11-31
    (23)24)25(33)27-15-20-17-
    30-16-19(9-10-22(30)28-20
    )14-26-13-18-6-2-1-3-7-18
    /h4-5,8-12,16-18,26H,1-3,
    6-7,13-15H2,(H,27,33)(H,2
    9,32);
    SUWOYRGBAIBWQL-UHFFFAOYSA-N    		 c1cc2nc(cn2cc1CNCC3CCCCC3)CNC(=O)C4=CC(=
    O)[N]5=CC=CC=C5N4; O=C(NCc1cn2cc(CNCC3CC
    CCC3)ccc2n1)C4=CC(=O)[n]5ccccc5N4    		 ~{N}-[[6-[(cyclohexylmethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]-4-oxidanylidene-1~{H}-pyrido[1,2-a]pyrimidine-2-carboxamide
    39202
    V23    		 1 C8 H6 F3 N3 O InChI=1S/C8H6F3N3O/c1-4-2
    -5-12-7(8(9,10)11)13-14(5
    )6(15)3-4/h2-3H,1H3,(H,12
    ,13);
    DSCVNBORKMEUBZ-UHFFFAOYSA-N    		 CC1=CC(=O)N2NC(=NC2=C1)C(F)(F)F; CC1=CC(
    =O)N2C(=C1)N=C(N2)C(F)(F)F    		 7-methyl-2-(trifluoromethyl)-3~{H}-[1,2,4]triazolo[1,5-a]pyridin-5-one
    39203
    V24
    ZINC000584905706    		 4 C34 H41 N5 O12 S InChI=1S/C34H41N5O12S/c1-
    19(2)30(34(44)45)39(52(46
    ,47)27-14-12-25(13-15-27)
    24-10-8-7-9-11-24)17-26-1
    6-38(37-36-26)33-29(35-20
    (3)40)32(50-23(6)43)31(49
    -22(5)42)28(51-33)18-48-2
    1(4)41/h7-16,19,28-33H,17
    -18H2,1-6H3,(H,35,40)(H,4
    4,45)/t28-,29-,30-,31-,32
    -,33-/m1/s1;
    GSNSTVUMMDDHHK-LNEPMPHRSA-N    		 CC(C)[C@H](C(=O)O)N(Cc1cn(nn1)[C@H]2[C@@
    H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)
    C)OC(=O)C)NC(=O)C)S(=O)(=O)c3ccc(cc3)c4c
    cccc4; c1c(cccc1)c2ccc(cc2)S(=O)(N(C(C(O
    )=O)C(C)C)Cc4cn(C3C(NC(=O)C)C(OC(C)=O)C(
    OC(=O)C)C(COC(C)=O)O3)nn4)=O; CC(C)[C@@H
    ](N(Cc1cn(nn1)[C@@H]2O[C@H](COC(C)=O)[C@
    @H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)
    [S](=O)(=O)c3ccc(cc3)c4ccccc4)C(O)=O; CC
    (C)C(C(=O)O)N(Cc1cn(nn1)C2C(C(C(C(O2)COC
    (=O)C)OC(=O)C)OC(=O)C)NC(=O)C)S(=O)(=O)c
    3ccc(cc3)c4ccccc4; CC(C)[CH](N(Cc1cn(nn1
    )[CH]2O[CH](COC(C)=O)[CH](OC(C)=O)[CH](O
    C(C)=O)[CH]2NC(C)=O)[S](=O)(=O)c3ccc(cc3
    )c4ccccc4)C(O)=O    		 N-[([1,1'-biphenyl]-4-yl)sulfonyl]-N-({1-[3,4,6-tri-O-acetyl-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-1H-1,2,3-triazol-4-yl}methyl)-D-valine
    39204
    V25
    CHEMBL1236620
    DB08691
    ZINC000033295985    		 4 C15 H13 Cl2 N3 O2 InChI=1S/C15H13Cl2N3O2/c1
    -3-22-15(21)14-11(8(6-18)
    7-19)9-4-5-10(16)12(17)13
    (9)20(14)2/h4-6H,3,18H2,1
    -2H3/b8-6-;
    CXJCGSPAPOTTSF-VURMDHGXSA-N    		 CCOC(=O)c1n(C)c2c(Cl)c(Cl)ccc2c1C(=CN)C#
    N; CCOC(=O)c1c(c2ccc(c(c2n1C)Cl)Cl)/C(=C
    \N)/C#N; CCOC(=O)c1n(C)c2c(Cl)c(Cl)ccc2c
    1\C(=C/N)C#N; N#C\C(c2c1ccc(Cl)c(Cl)c1n(
    c2C(=O)OCC)C)=C\N; CCOC(=O)c1c(c2ccc(c(c
    2n1C)Cl)Cl)C(=CN)C#N    		 ethyl 3-[(E)-2-amino-1-cyanoethenyl]-6,7-dichloro-1-methyl-1H-indole-2-carboxylate
    39205
    V26
    CHEMBL3799577
    ZINC000209031184    		 1 C15 H15 F3 N2 O4 S2 InChI=1S/C15H15F3N2O4S2/c
    1-20-13-12(18)14(26(19,23
    )24)10(16)11(17)15(13)25(
    21,22)8-7-9-5-3-2-4-6-9/h
    2-6,20H,7-8H2,1H3,(H2,19,
    23,24);
    WQFYXDRMKJAGFX-UHFFFAOYSA-N    		 CNc1c(F)c(c(F)c(F)c1[S](=O)(=O)CCc2ccccc
    2)[S](N)(=O)=O; CNc1c(c(c(c(c1S(=O)(=O)C
    Cc2ccccc2)F)F)S(=O)(=O)N)F    		 2,3,6-tris(fluoranyl)-5-(methylamino)-4-(2-phenylethylsulfonyl)benzenesulfonamide
    39206
    V27
    CHEMBL4753361    		 2 C28 H30 F6 N2 O3 InChI=1S/C28H30F6N2O3/c1-
    18(37)35-14-12-20(13-15-3
    5)24(38)36-16-23(25(2,17-
    36)21-6-4-3-5-7-21)19-8-1
    0-22(11-9-19)26(39,27(29,
    30)31)28(32,33)34/h3-11,2
    0,23,39H,12-17H2,1-2H3/t2
    3-,25+/m0/s1;
    YXYVNJXYQMACDG-UKILVPOCSA-N    		 OC(C(F)(F)F)(c1ccc(cc1)C2C(CN(C2)C(C3CCN
    (C(=O)C)CC3)=O)(c4ccccc4)C)C(F)(F)F; CC(
    =O)N1CCC(CC1)C(=O)N2CC(C(C2)(C)c3ccccc3)
    c4ccc(cc4)C(C(F)(F)F)(C(F)(F)F)O; CC(=O)
    N1CCC(CC1)C(=O)N2C[CH](c3ccc(cc3)C(O)(C(
    F)(F)F)C(F)(F)F)[C](C)(C2)c4ccccc4; CC(=
    O)N1CCC(CC1)C(=O)N2C[C@@H](c3ccc(cc3)C(O
    )(C(F)(F)F)C(F)(F)F)[C@](C)(C2)c4ccccc4;
    CC(=O)N1CCC(CC1)C(=O)N2C[C@H]([C@@](C2)
    (C)c3ccccc3)c4ccc(cc4)C(C(F)(F)F)(C(F)(F
    )F)O    		 1-(4-{(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carbonyl}piperidin-1-yl)ethan-1-one
    39207
    V28
    ZINC000584905707    		 5 C28 H35 N5 O9 S InChI=1S/C28H35N5O9S/c1-1
    6(2)24(28(38)39)33(43(40,
    41)21-11-9-19(10-12-21)18
    -7-5-4-6-8-18)14-20-13-32
    (31-30-20)27-23(29-17(3)3
    5)26(37)25(36)22(15-34)42
    -27/h4-13,16,22-27,34,36-
    37H,14-15H2,1-3H3,(H,29,3
    5)(H,38,39)/t22-,23-,24-,
    25-,26-,27-/m1/s1;
    KNBZJXWGCBPDHT-ZRRJEQDASA-N    		 CC(C)[C@H](C(=O)O)N(Cc1cn(nn1)[C@H]2[C@@
    H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)
    S(=O)(=O)c3ccc(cc3)c4ccccc4; CC(C)C(C(=O
    )O)N(Cc1cn(nn1)C2C(C(C(C(O2)CO)O)O)NC(=O
    )C)S(=O)(=O)c3ccc(cc3)c4ccccc4; CC(C)[CH
    ](N(Cc1cn(nn1)[CH]2O[CH](CO)[CH](O)[CH](
    O)[CH]2NC(C)=O)[S](=O)(=O)c3ccc(cc3)c4cc
    ccc4)C(O)=O; O=S(=O)(c1ccc(cc1)c2ccccc2)
    N(C(C(=O)O)C(C)C)Cc3cn(nn3)C4OC(CO)C(O)C
    (C4NC(C)=O)O; CC(C)[C@@H](N(Cc1cn(nn1)[C
    @@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC
    (C)=O)[S](=O)(=O)c3ccc(cc3)c4ccccc4)C(O)
    =O    		 N-({1-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-1H-1,2,3-triazol-4-yl}methyl)-N-[([1,1'-biphenyl]-4-yl)sulfonyl]-D-valine
    39208
    V29
    ZINC000070992864    		 1 C12 H15 N O3 InChI=1S/C12H15NO3/c14-11
    (15)12(6-7-16-9-12)13-8-1
    0-4-2-1-3-5-10/h1-5,13H,6
    -9H2,(H,14,15)/t12-/m1/s1;
    UZLSSCFGNVYENJ-GFCCVEGCSA-N    		 OC(=O)[C]1(CCOC1)NCc2ccccc2; c1ccc(cc1)C
    NC2(CCOC2)C(=O)O; OC(=O)[C@]1(CCOC1)NCc2
    ccccc2; c1ccc(cc1)CN[C@@]2(CCOC2)C(=O)O;
    O=C(O)C1(NCc2ccccc2)CCOC1    		 (3R)-3-(benzylamino)oxolane-3-carboxylic acid
    39209
    V2A
    CHEMBL3818998
    ZINC000214532430    		 8 C29 H34 N2 O4 InChI=1S/C29H34N2O4/c1-29
    (2,3)35-28(34)26(18-12-20
    -7-5-4-6-8-20)31-27(33)23
    -14-17-25(30)22(19-23)13-
    9-21-10-15-24(32)16-11-21
    /h4-8,10-11,14-17,19,26,3
    2H,9,12-13,18,30H2,1-3H3,
    (H,31,33)/t26-/m0/s1;
    OACODUCFPHHCIH-SANMLTNESA-N    		 CC(C)(C)OC(=O)[C@H](CCc1ccccc1)NC(=O)c2c
    cc(c(c2)CCc3ccc(cc3)O)N; CC(C)(C)OC(=O)[
    CH](CCc1ccccc1)NC(=O)c2ccc(N)c(CCc3ccc(O
    )cc3)c2; CC(C)(C)OC(=O)C(CCc1ccccc1)NC(=
    O)c2ccc(c(c2)CCc3ccc(cc3)O)N; C(c1ccccc1
    )CC(C(OC(C)(C)C)=O)NC(=O)c2ccc(c(c2)CCc3
    ccc(cc3)O)N; CC(C)(C)OC(=O)[C@H](CCc1ccc
    cc1)NC(=O)c2ccc(N)c(CCc3ccc(O)cc3)c2    		 neoseptin 3;
    tert-butyl (2S)-2-({4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzene-1-carbonyl}amino)-4-phenylbutanoate
    39210
    V2C
    CHEMBL3805249
    ZINC000653916434    		 2 C22 H23 Cl N2 O5 InChI=1S/C22H23ClN2O5/c1-
    3-30-18-7-5-4-6-14(18)13-
    25-11-10-24-19(25)9-8-15-
    20(22(28)29-2)16(26)12-17
    (27)21(15)23/h4-7,10-12,2
    6-27H,3,8-9,13H2,1-2H3;
    ZPXKRKAPYWMXER-UHFFFAOYSA-N    		 Oc1cc(O)c(c(c1C(=O)OC)CCc2nccn2Cc3ccccc3
    OCC)Cl; CCOc1ccccc1Cn2ccnc2CCc3c(c(cc(c3
    Cl)O)O)C(=O)OC; CCOc1ccccc1Cn2ccnc2CCc3c
    (Cl)c(O)cc(O)c3C(=O)OC    		 methyl 3-chloro-2-(2-(1-(2-ethoxybenzyl)-1 H-imidazol-2-yl)ethyl)-4,6-dihydroxybenzoate
    39211
    V2D    		 2 C15 H15 N O4 InChI=1S/C15H15NO4/c1-10-
    13(17)6-3-7-14(10)20-9-12
    -11(15(18)19-2)5-4-8-16-1
    2/h3-8,17H,9H2,1-2H3;
    KGBJIZYSRFDDKC-UHFFFAOYSA-N    		 Cc1c(cccc1OCc2ncccc2C(OC)=O)O; COC(=O)c1
    cccnc1COc2cccc(O)c2C; Cc1c(cccc1OCc2c(cc
    cn2)C(=O)OC)O    		 methyl 2-[(3-hydroxy-2-methylphenoxy)methyl]pyridine-3-carboxylate
    39212
    V2E
    ZINC000095081235    		 1 C11 H12 N2 O4 InChI=1S/C11H12N2O4/c14-8
    -9-1-2-10(13(15)16)11(7-9
    )12-3-5-17-6-4-12/h1-2,7-
    8H,3-6H2;
    FAJSCBIMFMOQMQ-UHFFFAOYSA-N    		 [O-][N+](=O)c1ccc(C=O)cc1N2CCOCC2; c1cc(
    c(cc1C=O)N2CCOCC2)[N+](=O)[O-]    		 3-morpholin-4-yl-4-nitro-benzaldehyde
    39213
    V2F    		 1 C15 H10 Cl2 F3 N3 O3 InChI=1S/C15H10Cl2F3N3O3/
    c16-7-3-8(17)5-9(4-7)22-1
    4(25)23-12-6-10(26-15(18,
    19)20)1-2-11(12)13(21)24/
    h1-6H,(H2,21,24)(H2,22,23
    ,25);
    OOVNLFNTPKRWNU-UHFFFAOYSA-N    		 c1cc(c(cc1OC(F)(F)F)NC(=O)Nc2cc(cc(c2)Cl
    )Cl)C(=O)N; NC(=O)c1ccc(OC(F)(F)F)cc1NC(
    =O)Nc2cc(Cl)cc(Cl)c2    		 2-[[3,5-bis(chloranyl)phenyl]carbamoylamino]-4-(trifluoromethyloxy)benzamide;
    2-[(3,5-dichlorophenyl)carbamoylamino]-4-(trifluoromethoxy)benzamide
    39214
    V2G    		 2 C12 H17 N6 O8 P InChI=1S/C12H17N6O8P/c13-
    10-7-11(15-3-14-10)18(4-1
    6-7)12-9(22)8(21)5(26-12)
    2-25-27(23,24)17-1-6(19)2
    0/h3-5,8-9,12,21-22H,1-2H
    2,(H,19,20)(H2,13,14,15)(
    H2,17,23,24)/t5-,8-,9-,12
    -/m1/s1;
    OFENVOUOJQRLCP-JJNLEZRASA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)N
    CC(O)=O)[CH](O)[CH]3O; N(CC(O)=O)P(O)(=O
    )OCC1OC(C(C1O)O)n2cnc3c2ncnc3N; c1nc(c2c
    (n1)n(cn2)C3C(C(C(O3)COP(=O)(NCC(=O)O)O)
    O)O)N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C
    @@H]([C@H](O3)COP(=O)(NCC(=O)O)O)O)O)N;
    Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=
    O)NCC(O)=O)[C@@H](O)[C@H]3O    		 2-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]amino]ethanoic acid
    39215
    V2H
    CHEMBL1200810
    DB06410
    ZINC000004641374    		 2 C28 H44 O2 InChI=1S/C28H44O2/c1-18(2
    )19(3)9-10-20(4)25-13-14-
    26-22(8-7-15-28(25,26)6)1
    1-12-23-16-24(29)17-27(30
    )21(23)5/h9-12,18-20,24-2
    7,29-30H,5,7-8,13-17H2,1-
    4,6H3/b10-9+,22-11+,23-12
    -/t19-,20+,24+,25+,26-,27
    -,28+/m0/s1;
    HKXBNHCUPKIYDM-CGMHZMFXSA-N    		 CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(C
    C(C3=C)O)O)C; CC(C)[C@@H](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; OC3C(=C)/C(=C
    \C=C1/CCCC2(C)C(C(/C=C/C(C)C(C)C)C)CCC12
    )CC(O)C3; CC(C)[CH](C)C=C[CH](C)[CH]1CC[
    CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3
    =C; CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC
    [C@H]2C(\CCC[C@]12C)=C\C=C/3C[C@@H](O)C[
    C@H](O)C/3=C    		 (1S,3R,5Z,7E,22E)-9,10-secoergosta-5,7,10,22-tetraene-1,3-diol;
    1-alpha-hydroxy-vitamin D2
    39216
    V2I    		 2 C14 H17 N3 O5 S InChI=1S/C14H17N3O5S/c1-3
    -22-13(18)11-8(2)16-14(19
    )17-12(11)9-4-6-10(7-5-9)
    23(15,20)21/h4-7,12H,3H2,
    1-2H3,(H2,15,20,21)(H2,16
    ,17,19)/t12-/m0/s1;
    SRHRLXJWAANTMZ-LBPRGKRZSA-N    		 CCOC(=O)C1=C(NC(=O)NC1c2ccc(cc2)S(=O)(=O
    )N)C; CCOC(=O)C1=C(NC(=O)N[C@H]1c2ccc(cc
    2)S(=O)(=O)N)C; CCOC(=O)C1=C(C)NC(=O)N[C
    H]1c2ccc(cc2)[S](N)(=O)=O; CCOC(=O)C1=C(
    C)NC(=O)N[C@H]1c2ccc(cc2)[S](N)(=O)=O    		 ethyl (4~{S})-6-methyl-2-oxidanylidene-4-(4-sulfamoylphenyl)-3,4-dihydro-1~{H}-pyrimidine-5-carboxylate
    39217
    V2J    		 1 C15 H21 N6 O8 P InChI=1S/C15H21N6O8P/c16-
    12-9-13(18-5-17-12)21(6-1
    9-9)14-11(23)10(22)8(29-1
    4)4-28-30(26,27)20-2-1-7(
    3-20)15(24)25/h5-8,10-11,
    14,22-23H,1-4H2,(H,24,25)
    (H,26,27)(H2,16,17,18)/t7
    -,8+,10+,11+,14+/m0/s1;
    XUGWBNVYRBVAFE-TWBCTODHSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(N4C
    CC(C4)C(=O)O)O)O)O)N; c21n(cnc1c(ncn2)N)
    C4C(C(C(COP(=O)(O)N3CC(CC3)C(=O)O)O4)O)O
    ; Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O
    )N4CC[CH](C4)C(O)=O)[CH](O)[CH]3O; Nc1nc
    nc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)N4C
    C[C@@H](C4)C(O)=O)[C@@H](O)[C@H]3O; c1nc
    (c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](
    O3)COP(=O)(N4CC[C@@H](C4)C(=O)O)O)O)O)N    		 5'-O-[(S)-[(3S)-3-carboxypyrrolidin-1-yl](hydroxy)phosphoryl]adenosine
    39218
    V2K    		 1 C16 H14 N2 O2 InChI=1S/C16H14N2O2/c1-11
    -17-15-9-14(20-2)7-8-16(1
    5)18(11)13-5-3-12(10-19)4
    -6-13/h3-10H,1-2H3;
    GCZSSCUCVAUGKC-UHFFFAOYSA-N    		 Cc1nc2cc(ccc2n1c3ccc(cc3)C=O)OC; COc1ccc
    2n(c(C)nc2c1)c3ccc(C=O)cc3    		 4-(5-methoxy-2-methyl-benzimidazol-1-yl)benzaldehyde
    39219
    V2L
    CHEMBL164646
    ZINC000002506140    		 1 C11 H13 N3 InChI=1S/C11H13N3/c12-8-1
    1-13-6-7-14(11)9-10-4-2-1
    -3-5-10/h1-7H,8-9,12H2;
    WAKASDKZDPCQPA-UHFFFAOYSA-N    		 c1ccc(cc1)Cn2ccnc2CN; NCc1nccn1Cc1ccccc1
    ; NCc1nccn1Cc2ccccc2    		 1-(1-benzyl-1H-imidazol-2-yl)methanamine
    39220
    V2M    		 30 C24 H34 N4 O6 InChI=1S/C24H34N4O6/c1-13
    (2)9-18(23(32)27-17(20(30
    )12-29)10-14-7-8-25-22(14
    )31)28-24(33)19-11-15-16(
    26-19)5-4-6-21(15)34-3/h4
    -6,11,13-14,17-18,20,26,2
    9-30H,7-10,12H2,1-3H3,(H,
    25,31)(H,27,32)(H,28,33)/
    t14-,17-,18-,20+/m0/s1;
    FDQSUXUTXIGUIA-PRIDNEQBSA-N    		 COc1cccc2[NH]c(cc12)C(=O)NC(CC(C)C)C(=O)
    NC(CC1CCNC1=O)C(O)CO; CC(C)CC(C(=O)NC(CC
    1CCNC1=O)C(CO)O)NC(=O)c2cc3c([nH]2)cccc3
    OC; COc1cccc2[nH]c(cc12)C(=O)N[CH](CC(C)
    C)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)CO; CC
    (C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)
    [C@@H](CO)O)NC(=O)c2cc3c([nH]2)cccc3OC;
    COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)
    C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)CO    		 N-[(2S)-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide;
    N-[(2S)-1-({(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide, bound form
    39221
    V2N    		 1 C16 H14 N2 O2 InChI=1S/C16H14N2O2/c1-11
    -17-15-8-7-14(20-2)9-16(1
    5)18(11)13-5-3-12(10-19)4
    -6-13/h3-10H,1-2H3;
    FDRJTWROIPLYIS-UHFFFAOYSA-N    		 COc1ccc2nc(C)n(c3ccc(C=O)cc3)c2c1; Cc1nc
    2ccc(cc2n1c3ccc(cc3)C=O)OC    		 4-(6-methoxy-2-methyl-benzimidazol-1-yl)benzaldehyde
    39222
    V2O    		 1 C17 H19 F N2 O6 S InChI=1S/C17H19FN2O6S/c1-
    17(2,23)5-6-26-11-4-3-10-
    7-13(21)16(15(18)12(10)8-
    11)20-9-14(22)19-27(20,24
    )25/h3-4,7-8,21,23H,5-6,9
    H2,1-2H3,(H,19,22);
    KJYRSQLWJMEJNM-UHFFFAOYSA-N    		 O=C1CN(c2c(F)c3cc(OCCC(C)(C)O)ccc3cc2O)S
    (=O)(=O)N1; CC(C)(CCOc1ccc2cc(c(c(c2c1)F
    )N3CC(=O)NS3(=O)=O)O)O; CC(C)(O)CCOc1ccc
    2cc(O)c(N3CC(=O)N[S]3(=O)=O)c(F)c2c1    		 5-[1-fluoro-3-hydroxy-7-(3-hydroxy-3-methylbutoxy)naphthalen-2-yl]-1lambda~6~,2,5-thiadiazolidine-1,1,3-trione
    39223
    V2P    		 1 C15 H21 N6 O8 P InChI=1S/C15H21N6O8P/c16-
    12-9-13(18-5-17-12)20(6-1
    9-9)14-11(23)10(22)8(29-1
    4)4-28-30(26,27)21-3-1-2-
    7(21)15(24)25/h5-8,10-11,
    14,22-23H,1-4H2,(H,24,25)
    (H,26,27)(H2,16,17,18)/t7
    -,8+,10+,11+,14+/m0/s1;
    YHPWCYBNNLQQNG-TWBCTODHSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(N4C
    CCC4C(=O)O)O)O)O)N; c1nc(c2c(n1)n(cn2)[C
    @H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(N4CCC
    [C@H]4C(=O)O)O)O)O)N; Nc1ncnc2n(cnc12)[C
    H]3O[CH](CO[P](O)(=O)N4CCC[CH]4C(O)=O)[C
    H](O)[CH]3O; Nc1ncnc2n(cnc12)[C@@H]3O[C@
    H](CO[P](O)(=O)N4CCC[C@H]4C(O)=O)[C@@H](
    O)[C@H]3O; C(C4N(P(O)(OCC3C(O)C(O)C(n1c2
    c(nc1)c(N)ncn2)O3)=O)CCC4)(O)=O    		 (2~{S})-1-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]pyrrolidine-2-carboxylic acid
    39224
    V2Q    		 1 C12 H13 N O3 InChI=1S/C12H13NO3/c1-16-
    11-6-13(7-11)12(15)10-4-2
    -9(8-14)3-5-10/h2-5,8,11H
    ,6-7H2,1H3;
    LYPKTPMANKAIQQ-UHFFFAOYSA-N    		 COC1CN(C1)C(=O)c2ccc(cc2)C=O; COC1CN(C1)
    C(=O)c2ccc(C=O)cc2    		 4-(3-methoxyazetidin-1-yl)carbonylbenzaldehyde
    39225
    V2R    		 1 C7 H5 F N2 O InChI=1S/C7H5FN2O/c8-4-1-
    2-6-5(3-4)10-7(9)11-6/h1-
    3H,(H2,9,10);
    PFPSBRGOJCFWKD-UHFFFAOYSA-N    		 c1cc2c(cc1F)nc(o2)N; Nc1oc2ccc(F)cc2n1 5-fluoranyl-1,3-benzoxazol-2-amine
    39226
    V2S
    ZINC000004096180    		 2 C19 H23 N6 O8 P InChI=1S/C19H23N6O8P/c20-
    16-13-17(22-8-21-16)25(9-
    23-13)18-15(27)14(26)12(3
    3-18)7-32-34(30,31)24-11(
    19(28)29)6-10-4-2-1-3-5-1
    0/h1-5,8-9,11-12,14-15,18
    ,26-27H,6-7H2,(H,28,29)(H
    2,20,21,22)(H2,24,30,31)/
    t11-,12+,14+,15+,18+/m0/s
    1;
    OXCQKAQOLIIWJO-URQYDQELSA-N    		 c1ccc(cc1)C[C@@H](C(=O)O)NP(=O)(O)OC[C@@
    H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)
    O)O; c1ccc(cc1)CC(C(=O)O)NP(=O)(O)OCC2C(
    C(C(O2)n3cnc4c3ncnc4N)O)O; Nc1ncnc2n(cnc
    12)[CH]3O[CH](CO[P](O)(=O)N[CH](Cc4ccccc
    4)C(O)=O)[CH](O)[CH]3O; Nc1ncnc2n(cnc12)
    [C@@H]3O[C@H](CO[P](O)(=O)N[C@@H](Cc4ccc
    cc4)C(O)=O)[C@@H](O)[C@H]3O; C(C(NP(=O)(
    O)OCC3OC(n2c1c(c(N)ncn1)nc2)C(O)C3O)Cc4c
    cccc4)(O)=O    		 (2~{S})-2-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]amino]-3-phenyl-propanoic acid
    39227
    V2T    		 1 C12 H11 N3 O2 InChI=1S/C12H11N3O2/c1-15
    -7-6-11(14-15)13-12(17)10
    -4-2-9(8-16)3-5-10/h2-8H,
    1H3,(H,13,14,17);
    UNHIRXLYGSCEKF-UHFFFAOYSA-N    		 Cn1ccc(NC(=O)c2ccc(C=O)cc2)n1; Cn1ccc(n1
    )NC(=O)c2ccc(cc2)C=O    		 4-methanoyl-~{N}-(1-methylpyrazol-3-yl)benzamide
    39228
    V2U
    CHEMBL4753202
    ZINC000003093786    		 1 C10 H12 Cl N O3 InChI=1S/C10H12ClNO3/c1-1
    4-8-3-7(12-10(13)6-11)4-9
    (5-8)15-2/h3-5H,6H2,1-2H3
    ,(H,12,13);
    OAFXUKHPQCSRPT-UHFFFAOYSA-N    		 COc1cc(NC(=O)CCl)cc(OC)c1; COc1cc(cc(OC)
    c1)NC(=O)CCl; COc1cc(cc(c1)OC)NC(=O)CCl    		 2-chloro-N-(3,5-dimethoxyphenyl)acetamide
    39229
    V2V
    ZINC000008551233    		 12 C14 H25 N3 O15 P2 InChI=1S/C14H25N3O15P2/c1
    5-9-1-2-17(14(24)16-9)13-
    12(23)11(22)8(31-13)5-30-
    34(27,28)32-33(25,26)29-4
    -7(20)10(21)6(19)3-18/h1-
    2,6-8,10-13,18-23H,3-5H2,
    (H,25,26)(H,27,28)(H2,15,
    16,24)/t6-,7+,8+,10-,11+,
    12+,13+/m0/s1;
    DPJKHFICSGCNIR-HRENORGGSA-N    		 NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(
    =O)O[P](O)(=O)OC[C@@H](O)[C@@H](O)[C@@H]
    (O)CO)[C@@H](O)[C@H]2O; C1=CN(C(=O)N=C1N
    )C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC(C(C(C
    O)O)O)O)O)O; C1=CN(C(=O)N=C1N)[C@H]2[C@@
    H]([C@@H](C(O2)COP(=O)(O)OP(=O)(O)OC[C@H
    ]([C@H]([C@H](CO)O)O)O)O)O; NC1=NC(=O)N(
    C=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)O
    C[CH](O)[CH](O)[CH](O)CO)[CH](O)[CH]2O;
    C1=CN(C(N=C1N)=O)C2C(C(C(COP(=O)(O)OP(=O
    )(O)OCC(C(C(CO)O)O)O)O2)O)O    		 CDP-ribitol;
    [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-2,3,4,5-tetrahydroxypentyl dihydrogen diphosphate
    39230
    V2W    		 1 C16 H15 N O3 InChI=1S/C16H15NO3/c1-20-
    15-8-4-12(5-9-15)10-17-16
    (19)14-6-2-13(11-18)3-7-1
    4/h2-9,11H,10H2,1H3,(H,17
    ,19);
    SCOZUTCGYBXUCE-UHFFFAOYSA-N    		 COc1ccc(cc1)CNC(=O)c2ccc(cc2)C=O; COc1cc
    c(CNC(=O)c2ccc(C=O)cc2)cc1    		 4-methanoyl-~{N}-[(4-methoxyphenyl)methyl]benzamide
    39231
    V2X    		 1 C13 H16 N2 O2 InChI=1S/C13H16N2O2/c1-8-
    4-3-5-10(6-8)11-7-12(11)1
    3(17)15-14-9(2)16/h3-6,11
    -12H,7H2,1-2H3,(H,14,16)(
    H,15,17)/t11-,12+/m1/s1;
    ZZBMEPNWKSBENV-NEPJUHHUSA-N    		 CC(=O)NNC(=O)[C@H]1C[C@@H]1c2cccc(C)c2;
    Cc1cccc(c1)C2CC2C(=O)NNC(=O)C; CC(=O)NNC
    (=O)[CH]1C[CH]1c2cccc(C)c2; Cc1cccc(c1)[
    C@H]2C[C@@H]2C(=O)NNC(=O)C    		 (1~{S},2~{S})-~{N}'-ethanoyl-2-(3-methylphenyl)cyclopropane-1-carbohydrazide
    39232
    V2Z
    ZINC000034363654    		 1 C12 H13 N3 O InChI=1S/C12H13N3O/c1-2-4
    -10-12(16)14-8-11(15-10)9
    -5-3-6-13-7-9/h3,5-8H,2,4
    H2,1H3,(H,14,16);
    ZKLHKFWUNCAKLE-UHFFFAOYSA-N    		 CCCC1=NC(=CNC1=O)c2cccnc2 3-PROPYL-5-(3-PYRIDYL)-1H-PYRAZIN-2-ONE
    39233
    V30
    ZINC000008742812    		 1 C12 H15 N3 O3 S2 InChI=1S/C12H15N3O3S2/c1-
    6-7(2)20-11-9(6)10(18)14-
    12(15-11)19-5-8(17)13-3-4
    -16/h16H,3-5H2,1-2H3,(H,1
    3,17)(H,14,15,18);
    ICCYYTXQEBNXNT-UHFFFAOYSA-N    		 O=C1c2c(c(sc2N=C(SCC(=O)NCCO)N1)C)C; Cc1
    sc2N=C(NC(=O)c2c1C)SCC(=O)NCCO; Cc1c(sc2
    c1C(=O)NC(=N2)SCC(=O)NCCO)C    		 2-[(5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-hydroxyethyl)acetamide
    39234
    V31    		 3 C14 H12 Br N O4 S InChI=1S/C14H12BrNO4S/c15
    -11-6-7-13(12(8-11)14(17)
    18)16-21(19,20)9-10-4-2-1
    -3-5-10/h1-8,16H,9H2,(H,1
    7,18);
    RQMLGQUAXPPRSN-UHFFFAOYSA-N    		 OC(=O)c1cc(Br)ccc1N[S](=O)(=O)Cc2ccccc2;
    c1ccc(cc1)CS(=O)(=O)Nc2ccc(cc2C(=O)O)Br    		 5-bromanyl-2-[(phenylmethyl)sulfonylamino]benzoic acid
    39235
    V32
    ZINC000039320504    		 1 C12 H13 N O3 InChI=1S/C12H13NO3/c14-9-
    10-1-3-11(4-2-10)12(15)13
    -5-7-16-8-6-13/h1-4,9H,5-
    8H2;
    WVDVJQSVTBHGQL-UHFFFAOYSA-N    		 c1cc(ccc1C=O)C(=O)N2CCOCC2; O=Cc1ccc(cc1
    )C(=O)N2CCOCC2    		 4-morpholin-4-ylcarbonylbenzaldehyde
    39236
    V33
    CHEMBL345053
    ZINC000000153280    		 1 C9 H10 O3 InChI=1S/C9H10O3/c1-12-8-
    4-2-3-7(5-8)6-9(10)11/h2-
    5H,6H2,1H3,(H,10,11);
    LEGPZHPSIPPYIO-UHFFFAOYSA-N    		 COc1cccc(c1)CC(=O)O; COc1cc(CC(=O)O)ccc1
    ; COc1cccc(CC(O)=O)c1    		 (3-methoxyphenyl)acetic acid
    39237
    V34    		 2 C27 H36 N4 O6 InChI=1S/C27H36N4O6/c1-5-
    37-24(32)10-9-18(14-17-11
    -12-28-25(17)33)29-26(34)
    21(13-16(2)3)31-27(35)22-
    15-19-20(30-22)7-6-8-23(1
    9)36-4/h6-10,15-18,21,30H
    ,5,11-14H2,1-4H3,(H,28,33
    )(H,29,34)(H,31,35)/b10-9
    +/t17-,18+,21-/m0/s1;
    LBYBJSLPFZFADD-BNMFZAHFSA-N    		 CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(CC(C)C)N
    C(=O)c2cc3c([nH]2)cccc3OC; CCOC(=O)[C@H]
    =[C@H]C(CC1CCNC1=O)NC(=O)C(CC(C)C)NC(=O)
    c3cc2c(OC)cccc2n3; CCOC(=O)C=C[CH](C[CH]
    1CCNC1=O)NC(=O)[CH](CC(C)C)NC(=O)c2[nH]c
    3cccc(OC)c3c2; CCOC(=O)C=C[C@H](C[C@@H]1
    CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)c2cc3c(
    [nH]2)cccc3OC; CCOC(=O)/C=C/[C@H](C[C@@H
    ]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)c2[nH
    ]c3cccc(OC)c3c2    		 ethyl (2E,4S)-4-{[N-(4-methoxy-1H-indole-2-carbonyl)-L-leucyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
    39238
    V35
    DB08692
    ZINC000169748514    		 1 C10 H14 B Cl N O4 InChI=1S/C10H14BClNO4/c1-
    7(14)13-10(11(15,16)17)6-
    8-2-4-9(12)5-3-8/h2-5,10,
    15-17H,6H2,1H3,(H,13,14)/
    q-1/t10-/m1/s1;
    FPCXTDQHLFRWCJ-SNVBAGLBSA-N    		 [B-]([C@@H](Cc1ccc(cc1)Cl)NC(=O)C)(O)(O)
    O; CC(=O)N[CH](Cc1ccc(Cl)cc1)[B-](O)(O)O
    ; CC(=O)N[C@H](Cc1ccc(Cl)cc1)[B-](O)(O)O
    ; Clc1ccc(cc1)CC(NC(=O)C)[B-](O)(O)O; [B
    -](C(Cc1ccc(cc1)Cl)NC(=O)C)(O)(O)O    		 D-1-(4-CHLOROPHENYL)-2-(ACETAMIDO)ETHANE BORONIC ACID;
    D-PARA-CHLORO-1-ACETAMIDO BORONIC ACID
    39239
    V36
    DB08693
    ZINC000169748515    		 1 C10 H14 B Cl N O4 InChI=1S/C10H14BClNO4/c1-
    7(14)13-10(11(15,16)17)6-
    8-2-4-9(12)5-3-8/h2-5,10,
    15-17H,6H2,1H3,(H,13,14)/
    q-1/t10-/m0/s1;
    FPCXTDQHLFRWCJ-JTQLQIEISA-N    		 CC(=O)N[CH](Cc1ccc(Cl)cc1)[B-](O)(O)O; C
    C(=O)N[C@@H](Cc1ccc(Cl)cc1)[B-](O)(O)O;
    [B-]([C@H](Cc1ccc(cc1)Cl)NC(=O)C)(O)(O)O
    ; Clc1ccc(cc1)CC(NC(=O)C)[B-](O)(O)O; [B
    -](C(Cc1ccc(cc1)Cl)NC(=O)C)(O)(O)O    		 L-1-(4-CHLOROPHENYL)-2-(ACETAMIDO)ETHANE BORONIC ACID;
    L-PARA-CHLORO-1-ACETAMIDO BORONIC ACID
    39240
    V37
    CHEMBL1947053
    ZINC000101644896    		 10 C22 H25 N O2 InChI=1S/C22H25NO2/c24-22
    (18-9-5-2-6-10-18)25-21-1
    5-19-11-12-20(16-21)23(19
    )14-13-17-7-3-1-4-8-17/h1
    -10,19-21H,11-16H2/t19-,2
    0+,21+;
    ZVQCTZVWEBSXKK-AERCQKQUSA-N    		 O=C(OC1C[CH]2CC[CH](C1)N2CCc3ccccc3)c4cc
    ccc4; c1ccc(cc1)CCN2[C@@H]3CC[C@H]2CC(C3
    )OC(=O)c4ccccc4; c1ccc(cc1)CCN2C3CCC2CC(
    C3)OC(=O)c4ccccc4; O=C(OC1C[C@H]2CC[C@@H
    ](C1)N2CCc3ccccc3)c4ccccc4    		 [(1R,5S)-8-PHENETHYL-8-AZABICYCLO[3.2.1]OCTAN-3-YL] BENZOATE
    39241
    V38
    ZINC000254120913    		 10 C23 H28 N O3 InChI=1S/C23H28NO3/c1-24(
    16-22(25)17-8-4-2-5-9-17)
    19-12-13-20(24)15-21(14-1
    9)27-23(26)18-10-6-3-7-11
    -18/h2-11,19-22,25H,12-16
    H2,1H3/q+1/t19-,20+,21+,2
    2-,24+/m0/s1;
    UOBMQJGLFUHOEX-KVZQYWQLSA-N    		 C[N+]1(C2CCC1CC(C2)OC(=O)c3ccccc3)CC(c4c
    cccc4)O; C[N+]1(C[CH](O)c2ccccc2)[CH]3CC
    [CH]1C[CH](C3)OC(=O)c4ccccc4; C[N+]1([C@
    @H]2CC[C@H]1CC(C2)OC(=O)c3ccccc3)C[C@@H]
    (c4ccccc4)O; C[N@+]1(C[C@H](O)c2ccccc2)[
    C@@H]3CC[C@H]1C[C@H](C3)OC(=O)c4ccccc4    		 [(1R,5S)-8-[(2R)-2-HYDROXY-2-PHENYL-ETHYL]-8-METHYL-8-AZONIABICYCLO[3.2.1]OCTAN-3-YL] BENZOATE
    39242
    V39    		 3 C14 H15 N O3 InChI=1S/C14H15NO3/c1-10-
    13(17)6-3-7-14(10)18-9-12
    -5-2-4-11(8-16)15-12/h2-7
    ,16-17H,8-9H2,1H3;
    ABSPMLLMAMTEDZ-UHFFFAOYSA-N    		 Cc1c(O)cccc1OCc2cccc(CO)n2; Cc1c(cccc1O)
    OCc2cccc(n2)CO; Cc1c(cccc1OCc2cccc(n2)CO
    )O    		 3-{[6-(hydroxymethyl)pyridin-2-yl]methoxy}-2-methylphenol
    39243
    V3A    		 1 C11 H17 F N5 O11 P3 InChI=1S/C11H17FN5O11P3/c
    12-11(29(19,20)21)30(22,2
    3)28-31(24,25)26-2-6-5(18
    )1-7(27-6)17-4-16-8-9(13)
    14-3-15-10(8)17/h3-7,11,1
    8H,1-2H2,(H,22,23)(H,24,2
    5)(H2,13,14,15)(H2,19,20,
    21)/t5-,6+,7-,11+/m0/s1;
    AHVBRAYGASDMPK-QMWPFBOUSA-N    		 c1nc(c2c(n1)n(cn2)[C@@H]3C[C@@H]([C@H](O
    3)COP(=O)(O)OP(=O)([C@H](F)P(=O)(O)O)O)O
    )N; Nc1ncnc2n(cnc12)[C@@H]3C[C@H](O)[C@@
    H](CO[P](O)(=O)O[P](O)(=O)[C@H](F)[P](O)
    (O)=O)O3; c1nc(c2c(n1)n(cn2)C3CC(C(O3)CO
    P(=O)(O)OP(=O)(C(F)P(=O)(O)O)O)O)N; P(=O
    )(O)(OP(O)(C(P(=O)(O)O)F)=O)OCC3OC(n1cnc
    2c1ncnc2N)CC3O; Nc1ncnc2n(cnc12)[CH]3C[C
    H](O)[CH](CO[P](O)(=O)O[P](O)(=O)[CH](F)
    [P](O)(O)=O)O3    		 9-{2-deoxy-5-O-[(R)-{[(R)-[(R)-fluoro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-D-erythro-pentofuranosyl}-9H-purin-6-amine
    39244
    V3B    		 1 C15 H19 N3 O3 InChI=1S/C15H19N3O3/c1-16
    (2)15(21)18-9-7-17(8-10-1
    8)14(20)13-5-3-12(11-19)4
    -6-13/h3-6,11H,7-10H2,1-2
    H3;
    YLCTXUGWTWGVFY-UHFFFAOYSA-N    		 CN(C)C(=O)N1CCN(CC1)C(=O)c2ccc(C=O)cc2;
    CN(C)C(=O)N1CCN(CC1)C(=O)c2ccc(cc2)C=O    		 4-(4-methanoylphenyl)carbonyl-~{N},~{N}-dimethyl-piperazine-1-carboxamide
    39245
    V3C    		 0 C7 H13 N O2 InChI=1S/C7H13NO2/c1-2-5-
    3-6(7(9)10)8-4-5/h5-6,8H,
    2-4H2,1H3,(H,9,10)/t5-,6+
    /m1/s1;
    VQZWJPSIXQCRTF-RITPCOANSA-N    		 CC[C@H]1CN[C@@H](C1)C(O)=O; CCC1CC(NC1)C
    (=O)O; CC[C@@H]1C[C@H](NC1)C(=O)O; CC[CH
    ]1CN[CH](C1)C(O)=O    		 Trans-4-athyl-L-proline;
    (2S,4R)-4-ethylpyrrolidine-2-carboxylic acid;
    ethyl-L-proline
    39246
    V3D
    CHEMBL4763730    		 2 C32 H35 N5 O7 InChI=1S/C32H35N5O7/c1-18
    (2)13-25(37-31(41)26-15-2
    2-23(35-26)9-6-10-28(22)4
    3-3)30(40)36-24(14-19-11-
    12-34-29(19)39)27(38)17-4
    4-32(42)21-8-5-4-7-20(21)
    16-33/h4-10,15,18-19,24-2
    5,35H,11-14,17H2,1-3H3,(H
    ,34,39)(H,36,40)(H,37,41)
    /t19-,24-,25-/m0/s1;
    QDDDUZBEUKGROG-LQGLAIQGSA-N    		 COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)
    C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COC(=O
    )c4ccccc4C#N; CC(C)CC(C(=O)NC(CC1CCNC1=O
    )C(=O)COC(=O)c2ccccc2C#N)NC(=O)c3cc4c([n
    H]3)cccc4OC; COc1cccc2[nH]c(cc12)C(=O)N[
    CH](CC(C)C)C(=O)N[CH](C[CH]3CCNC3=O)C(=O
    )COC(=O)c4ccccc4C#N; COc1cccc2c1cc(n2)C(
    NC(C(=O)NC(C(=O)COC(c3ccccc3C#N)=O)CC4CC
    NC4=O)CC(C)C)=O; CC(C)C[C@@H](C(=O)N[C@@
    H](C[C@@H]1CCNC1=O)C(=O)COC(=O)c2ccccc2C
    #N)NC(=O)c3cc4c([nH]3)cccc4OC    		 (3S)-3-{[N-(4-methoxy-1H-indole-2-carbonyl)-L-leucyl]amino}-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl 2-cyanobenzoate
    39247
    V3E
    ZINC000013354200    		 1 C10 H13 N O3 InChI=1S/C10H13NO3/c1-14-
    10(13)8(11)6-7-4-2-3-5-9(
    7)12/h2-5,8,12H,6,11H2,1H
    3/t8-/m0/s1;
    RFUHEJIZWPQATB-QMMMGPOBSA-N    		 COC(=O)[C@H](Cc1ccccc1O)N; COC(=O)[CH](N
    )Cc1ccccc1O; COC(=O)C(Cc1ccccc1O)N; COC(
    =O)[C@@H](N)Cc1ccccc1O    		 methyl (2~{S})-2-azanyl-3-(2-hydroxyphenyl)propanoate
    39248
    V3F
    ZINC000000119710    		 2 C10 H10 N2 O2 InChI=1S/C10H10N2O2/c1-10
    (7-5-3-2-4-6-7)8(13)11-9(
    14)12-10/h2-6H,1H3,(H2,11
    ,12,13,14)/t10-/m0/s1;
    JNGWGQUYLVSFND-JTQLQIEISA-N    		 CC1(C(=O)NC(=O)N1)c2ccccc2; C[C@@]1(C(=O
    )NC(=O)N1)c2ccccc2; C[C]1(NC(=O)NC1=O)c2
    ccccc2; C[C@]1(NC(=O)NC1=O)c2ccccc2; CC1
    (NC(=O)NC1=O)c1ccccc1    		 (5S)-5-methyl-5-phenylimidazolidine-2,4-dione
    39249
    V3H    		 2 C23 H30 N3 O6 S InChI=1S/C23H29N3O6S/c1-5
    -6-12-31-22(30)17(20-25-1
    8(21(28)29)23(3,4)33-20)2
    4-19(27)15-13(2)32-26-16(
    15)14-10-8-7-9-11-14/h7-1
    1,17-18,20,25H,5-6,12H2,1
    -4H3,(H,24,27)(H,28,29)/p
    +1/t17-,18-,20+/m0/s1;
    KTVAJMKGNMTGBA-CMKODMSKSA-O    		 CCCCOC(=O)[C@H]([C@@H]1[NH2+][C@H](C(S1)
    (C)C)C(=O)O)NC(=O)c2c(onc2c3ccccc3)C; CC
    CCOC(=O)[C@@H](NC(=O)c1c(C)onc1c2ccccc2)
    [C@@H]3[NH2+][C@@H](C(O)=O)C(C)(C)S3; CC
    CCOC(=O)[CH](NC(=O)c1c(C)onc1c2ccccc2)[C
    H]3[NH2+][CH](C(O)=O)C(C)(C)S3; CCCCOC(=
    O)C(C1[NH2+]C(C(S1)(C)C)C(=O)O)NC(=O)c2c
    (onc2c3ccccc3)C    		 (2R,4S)-2-[(1R)-2-butoxy-1-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonylamino]-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidin-3-ium-4-carboxylic acid;
    Hydrolyzed Oxacillin
    39250
    V3J
    CHEMBL1341115
    ZINC000000171489    		 1 C11 H11 N3 O2 S InChI=1S/C11H11N3O2S/c15-
    11(14-3-5-16-6-4-14)8-1-2
    -10-9(7-8)12-13-17-10/h1-
    2,7H,3-6H2;
    NDUBYKRNILHJSF-UHFFFAOYSA-N    		 O=C(N1CCOCC1)c2ccc3snnc3c2; C3N(C(c2ccc1
    c(nns1)c2)=O)CCOC3; c1cc2c(cc1C(=O)N3CCO
    CC3)nns2    		 (4,7-dihydro-2H-1lambda~4~,2,3-benzothiadiazol-5-yl)(morpholin-4-yl)methanone
    39251
    V3K    		 1 C13 H13 N3 O2 InChI=1S/C13H13N3O2/c1-16
    -8-11(7-15-16)6-14-13(18)
    12-4-2-10(9-17)3-5-12/h2-
    5,7-9H,6H2,1H3,(H,14,18);
    OAHCODILUFYPHA-UHFFFAOYSA-N    		 Cn1cc(CNC(=O)c2ccc(C=O)cc2)cn1; Cn1cc(cn
    1)CNC(=O)c2ccc(cc2)C=O    		 4-methanoyl-~{N}-[(1-methylpyrazol-4-yl)methyl]benzamide
    39252
    V3L
    ZINC000098209518    		 9 C15 H23 N5 O14 P2 InChI=1S/C15H23N5O14P2/c1
    6-12-7-13(18-3-17-12)20(4
    -19-7)14-11(9(22)6(32-14)
    2-31-36(27,28)29)34-15-10
    (23)8(21)5(33-15)1-30-35(
    24,25)26/h3-6,8-11,14-15,
    21-23H,1-2H2,(H2,16,17,18
    )(H2,24,25,26)(H2,27,28,2
    9)/t5-,6-,8-,9-,10-,11-,1
    4-,15-/m1/s1;
    BHIWBSNWEZIHHL-KEOHHSTQSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O
    )=O)[C@@H](O)[C@H]3O[C@H]4O[C@H](CO[P](O
    )(O)=O)[C@@H](O)[C@H]4O; c1nc(c2c(n1)n(c
    n2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(
    O)O)O)O[C@@H]4[C@@H]([C@@H]([C@H](O4)COP
    (=O)(O)O)O)O)N; Nc1ncnc2n(cnc12)[CH]3O[C
    H](CO[P](O)(O)=O)[CH](O)[CH]3O[CH]4O[CH]
    (CO[P](O)(O)=O)[CH](O)[CH]4O; c1nc(c2c(n
    1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)OC4C(C(
    C(O4)COP(=O)(O)O)O)O)N; O=P(O)(O)OCC4OC(
    n1c2ncnc(N)c2nc1)C(OC3OC(C(O)C3O)COP(=O)
    (O)O)C4O    		 2'-O-(5-O-phosphono-alpha-D-ribofuranosyl)adenosine 5'-(dihydrogen phosphate)
    39253
    V3M
    ZINC000044154413    		 3 C5 H9 F O4 InChI=1S/C5H9FO4/c6-3-4(8
    )2(1-7)10-5(3)9/h2-5,7-9H
    ,1H2/t2-,3+,4-,5+/m1/s1;
    RTUWTJAKZMHWBQ-LECHCGJUSA-N    		 C([C@@H]1[C@H]([C@@H]([C@H](O1)O)F)O)O;
    OC[C@H]1O[C@H](O)[C@@H](F)[C@@H]1O; C(C1
    C(C(C(O1)O)F)O)O; OC[CH]1O[CH](O)[CH](F)
    [CH]1O; OC1OC(CO)C(C1F)O    		 2-deoxy-2-fluoro-alpha-D-arabinofuranose
    39254
    V3N    		 1 C14 H17 N O3 InChI=1S/C14H17NO3/c16-10
    -12-1-3-13(4-2-12)14(17)1
    5-9-11-5-7-18-8-6-11/h1-4
    ,10-11H,5-9H2,(H,15,17);
    DEZVNKDDRZQHEA-UHFFFAOYSA-N    		 c1cc(ccc1C=O)C(=O)NCC2CCOCC2; O=Cc1ccc(c
    c1)C(=O)NCC2CCOCC2    		 4-methanoyl-~{N}-(oxan-4-ylmethyl)benzamide
    39255
    V3O
    CHEMBL548080
    ZINC000000861830    		 2 C15 H13 Cl N4 O S2 InChI=1S/C15H13ClN4OS2/c1
    -8-13(23-15(17-8)18-9(2)2
    1)12-7-22-14(20-12)19-11-
    5-3-10(16)4-6-11/h3-7H,1-
    2H3,(H,19,20)(H,17,18,21);
    XDADMRNUKRNNLA-UHFFFAOYSA-N    		 Cc1c(sc(n1)NC(=O)C)c2csc(n2)Nc3ccc(cc3)C
    l; CC(=O)Nc1nc(C)c(s1)c1csc(Nc2ccc(Cl)cc
    2)n1; CC(=O)Nc1sc(c(C)n1)c2csc(Nc3ccc(Cl
    )cc3)n2    		 N-[(4P)-2-(4-chloroanilino)-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]acetamide
    39256
    V3P    		 1 C12 H15 I O4 S2 InChI=1S/C12H15IO4S2/c13-
    6-1-3-7(4-2-6)19-12-10(16
    )9(15)11(18)8(5-14)17-12/
    h1-4,8-12,14-16,18H,5H2/t
    8-,9-,10-,11-,12+/m1/s1;
    VVMIJZYWEDEWJA-OOCWMUITSA-N    		 c1cc(ccc1SC2C(C(C(C(O2)CO)S)O)O)I; OC[CH
    ]1O[CH](Sc2ccc(I)cc2)[CH](O)[CH](O)[CH]1
    S; c1cc(ccc1S[C@H]2[C@@H]([C@H]([C@@H]([
    C@H](O2)CO)S)O)O)I; OC[C@H]1O[C@@H](Sc2c
    cc(I)cc2)[C@H](O)[C@@H](O)[C@@H]1S; C1(C
    (CO)OC(C(C1O)O)Sc2ccc(cc2)I)S    		 4-iodophenyl 1,4-dithio-beta-D-glucopyranoside
    39257
    V3Q    		 1 C16 H15 N O3 InChI=1S/C16H15NO3/c1-20-
    15-4-2-3-13(9-15)10-17-16
    (19)14-7-5-12(11-18)6-8-1
    4/h2-9,11H,10H2,1H3,(H,17
    ,19);
    BUXCRYYBSCLNTF-UHFFFAOYSA-N    		 COc1cccc(CNC(=O)c2ccc(C=O)cc2)c1; COc1cc
    cc(c1)CNC(=O)c2ccc(cc2)C=O    		 4-methanoyl-~{N}-[(3-methoxyphenyl)methyl]benzamide
    39258
    V3R
    ZINC000057218699    		 1 C10 H13 F2 N InChI=1S/C10H13F2N/c1-7(1
    3)2-3-8-4-5-9(11)10(12)6-
    8/h4-7H,2-3,13H2,1H3/t7-/
    m0/s1;
    TVJUZDQYBVCQIX-ZETCQYMHSA-N    		 C[C@@H](CCc1ccc(c(c1)F)F)N; C[C@H](N)CCc
    1ccc(F)c(F)c1; CC(CCc1ccc(c(c1)F)F)N; C[
    CH](N)CCc1ccc(F)c(F)c1; Fc1ccc(CCC(C)N)c
    c1F    		 (2S)-4-(3,4-difluorophenyl)butan-2-amine
    39259
    V3S    		 2 C16 H21 N5 O2 InChI=1S/C16H21N5O2/c1-11
    (2)21-10-17-20-15(21)12-6
    -5-8-14(18-12)19-16(22)13
    -7-3-4-9-23-13/h5-6,8,10-
    11,13H,3-4,7,9H2,1-2H3,(H
    ,18,19,22)/t13-/m1/s1;
    ZKCUEAJARGYWOA-CYBMUJFWSA-N    		 CC(C)n1cnnc1c2cccc(NC(=O)[CH]3CCCCO3)n2;
    CC(C)n1cnnc1c2cccc(NC(=O)[C@H]3CCCCO3)n
    2; c3n(c(c2cccc(NC(=O)C1CCCCO1)n2)nn3)C(
    C)C; CC(C)n1cnnc1c2cccc(n2)NC(=O)C3CCCCO
    3; CC(C)n1cnnc1c2cccc(n2)NC(=O)[C@H]3CCC
    CO3    		 (2R)-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}oxane-2-carboxamide
    39260
    V3T    		 1 C13 H13 N3 O2 InChI=1S/C13H13N3O2/c1-16
    -7-6-14-12(16)8-15-13(18)
    11-4-2-10(9-17)3-5-11/h2-
    7,9H,8H2,1H3,(H,15,18);
    NFZAMDZEFTZCEP-UHFFFAOYSA-N    		 Cn1ccnc1CNC(=O)c2ccc(C=O)cc2; Cn1ccnc1CN
    C(=O)c2ccc(cc2)C=O    		 4-methanoyl-~{N}-[(1-methylimidazol-2-yl)methyl]benzamide
    39261
    V3U
    ZINC000255187404    		 2 C8 H10 Br N O2 InChI=1S/C8H10BrNO2/c1-12
    -5-4-10-3-2-7(9)6-8(10)11
    /h2-3,6H,4-5H2,1H3;
    DIGIWFMOFFHOCA-UHFFFAOYSA-N    		 COCCN1C=CC(=CC1=O)Br 4-bromanyl-1-(2-methoxyethyl)pyridin-2-one
    39262
    V3V
    CHEMBL5092284    		 3 C25 H18 Cl F N6 O4 InChI=1S/C25H18ClFN6O4/c1
    -12-20(22(34)31-19-10-13(
    23(35)36)8-9-28-19)21(15-
    4-2-3-5-16(15)26)32-24(29
    -12)33-25-30-17-7-6-14(27
    )11-18(17)37-25/h2-11,21H
    ,1H3,(H,35,36)(H,28,31,34
    )(H2,29,30,32,33)/t21-/m0
    /s1;
    MNTJOCWGZZCRNY-NRFANRHFSA-N    		 CC1=C(C(N=C(N1)Nc2nc3ccc(cc3o2)F)c4ccccc
    4Cl)C(=O)Nc5cc(ccn5)C(=O)O; CC1=C([C@@H]
    (N=C(N1)Nc2nc3ccc(cc3o2)F)c4ccccc4Cl)C(=
    O)Nc5cc(ccn5)C(=O)O; O=C(O)c5ccnc(NC(C3=
    C(NC(Nc2nc1c(cc(F)cc1)o2)=NC3c4ccccc4Cl)
    C)=O)c5; CC1=C([CH](N=C(N1)Nc2oc3cc(F)cc
    c3n2)c4ccccc4Cl)C(=O)Nc5cc(ccn5)C(O)=O;
    CC1=C([C@@H](N=C(N1)Nc2oc3cc(F)ccc3n2)c4
    ccccc4Cl)C(=O)Nc5cc(ccn5)C(O)=O    		 2-({(4R)-4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl}amino)pyridine-4-carboxylic acid
    39263
    V3W    		 1 C14 H17 N O3 InChI=1S/C14H17NO3/c1-18-
    13-6-8-15(9-7-13)14(17)12
    -4-2-11(10-16)3-5-12/h2-5
    ,10,13H,6-9H2,1H3;
    ZOMLYGRJHVNCLW-UHFFFAOYSA-N    		 COC1CCN(CC1)C(=O)c2ccc(cc2)C=O; COC1CCN(
    CC1)C(=O)c2ccc(C=O)cc2    		 4-(4-methoxypiperidin-1-yl)carbonylbenzaldehyde
    39264
    V3X    		 1 C16 H21 F N2 O2 S InChI=1S/C16H21FN2O2S/c1-
    9(2)15(22)16(21)19-11(8-2
    0)6-10-7-18-13-5-3-4-12(1
    7)14(10)13/h3-5,7,9,11,15
    ,18,20,22H,6,8H2,1-2H3,(H
    ,19,21)/t11-,15-/m0/s1;
    KKPTZRIROSBPNX-NHYWBVRUSA-N    		 CC(C)[CH](S)C(=O)N[CH](CO)Cc1c[nH]c2cccc
    (F)c12; CC(C)[C@@H](C(=O)N[C@@H](Cc1c[nH
    ]c2c1c(ccc2)F)CO)S; CC(C)[C@H](S)C(=O)N[
    C@H](CO)Cc1c[nH]c2cccc(F)c12; CC(C)C(C(=
    O)NC(Cc1c[nH]c2c1c(ccc2)F)CO)S    		 (2~{S})-~{N}-[(2~{S})-1-(4-fluoranyl-1~{H}-indol-3-yl)-3-oxidanyl-propan-2-yl]-3-methyl-2-sulfanyl-butanamide
    39265
    V3Z    		 1 C10 H11 N O6 S InChI=1S/C10H11NO6S/c1-7(
    2)18(15,16)17-10-5-8(6-12
    )3-4-9(10)11(13)14/h3-7H,
    1-2H3;
    UGQZFYHKPPGOSW-UHFFFAOYSA-N    		 CC(C)S(=O)(=O)Oc1cc(ccc1[N+](=O)[O-])C=O
    ; CC(C)[S](=O)(=O)Oc1cc(C=O)ccc1[N+]([O-
    ])=O    		 (5-methanoyl-2-nitro-phenyl) propane-2-sulfonate
    39266
    V40    		 1 C12 H24 N2 O InChI=1S/C12H24N2O/c13-8-
    10-4-1-2-5-11(10)9-14-7-3
    -6-12(14)15/h10-12,15H,1-
    9,13H2/t10-,11-,12-/m0/s1;
    ITLMVPHXKPDLDM-SRVKXCTJSA-N    		 NCC1CCCCC1CN1CCCC1O; C1CC[C@H]([C@@H](C1
    )CN)CN2CCC[C@@H]2O; C1CCC(C(C1)CN)CN2CCC
    C2O; NC[CH]1CCCC[CH]1CN2CCC[CH]2O; NC[C@
    @H]1CCCC[C@H]1CN2CCC[C@@H]2O    		 (2S)-1-{[(1R,2R)-2-(aminomethyl)cyclohexyl]methyl}pyrrolidin-2-ol
    39267
    V41
    ZINC000100061983    		 2 C9 H11 N5 O InChI=1S/C9H11N5O/c10-8(1
    1)7(9(12)15)14-13-6-4-2-1
    -3-5-6/h1-5,7H,(H3,10,11)
    (H2,12,15)/b14-13+/t7-/m1
    /s1;
    IWQCRGGEGLIWHV-KJZWZZJGSA-N    		 NC(=N)[CH](N=Nc1ccccc1)C(N)=O; N(=N/C(C(
    N)=O)/C(N)=N)\c1ccccc1; c1ccc(cc1)N=NC(C
    (=N)N)C(=O)N; [H]/N=C(/[C@H](C(=O)N)/N=N
    /c1ccccc1)\N; NC(=N)[C@@H](N=Nc1ccccc1)C
    (N)=O    		 (2R,3Z)-3-amino-3-imino-2-[(E)-phenyldiazenyl]propanamide
    39268
    V42    		 1 C11 H9 N3 O6 S InChI=1S/C11H9N3O6S/c1-13
    -6-9(5-12-13)21(18,19)20-
    11-4-8(7-15)2-3-10(11)14(
    16)17/h2-7H,1H3;
    JESWSUCVLBKAPT-UHFFFAOYSA-N    		 Cn1cc(cn1)S(=O)(=O)Oc2cc(ccc2[N+](=O)[O-
    ])C=O; Cn1cc(cn1)[S](=O)(=O)Oc2cc(C=O)cc
    c2[N+]([O-])=O    		 (5-methanoyl-2-nitro-phenyl) 1-methylpyrazole-4-sulfonate
    39269
    V44    		 0 C13 H19 N5 O2 S InChI=1S/C13H19N5O2S/c1-1
    7-5-3-15-11(17)9(12-16-4-
    6-18(12)2)7-21-8-10(14)13
    (19)20/h3-6,9-10H,7-8,14H
    2,1-2H3,(H,19,20)/t10-/m0
    /s1;
    JSRXQYXKAMXSOP-JTQLQIEISA-N    		 Cn1ccnc1C(CSC[CH](N)C(O)=O)c2nccn2C; Cn1
    ccnc1C(CSCC(C(=O)O)N)c2nccn2C; Cn1ccnc1C
    (CSC[C@@H](C(=O)O)N)c2nccn2C; C(=O)(C(N)
    CSCC(c1nccn1C)c2n(ccn2)C)O; Cn1ccnc1C(CS
    C[C@H](N)C(O)=O)c2nccn2C    		 S-[2,2-bis(1-methyl-1H-imidazol-2-yl)ethyl]-L-cysteine
    39270
    V45
    CHEMBL4173836    		 2 C23 H30 Cl N3 O5 InChI=1S/C23H30ClN3O5/c1-
    14(2)8-20(22(30)26-18(13-
    28)11-16-6-7-25-21(16)29)
    27-12-19(32-23(27)31)10-1
    5-4-3-5-17(24)9-15/h3-5,9
    ,13-14,16,18-20H,6-8,10-1
    2H2,1-2H3,(H,25,29)(H,26,
    30)/t16-,18-,19?,20-/m0/s
    1;
    HPMLVVHQNDVVJA-ZXBFEJPJSA-N    		 CC(C)CC(C(=O)NC(CC1CCNC1=O)C=O)N2CC(OC2=
    O)Cc3cccc(c3)Cl; CC(C)C[C@@H](C(=O)N[C@@
    H](C[C@@H]1CCNC1=O)C=O)N2CC(OC2=O)Cc3ccc
    c(c3)Cl; CC(C)C[C@H](N1C[C@H](Cc2cccc(Cl
    )c2)OC1=O)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C
    =O; CC(C)C[CH](N1C[CH](Cc2cccc(Cl)c2)OC1
    =O)C(=O)N[CH](C[CH]3CCNC3=O)C=O; C1(CN(C
    (O1)=O)C(CC(C)C)C(=O)NC(CC2CCNC2=O)C=O)C
    c3cccc(c3)Cl    		 (2S)-2-{(5S)-5-[(3-chlorophenyl)methyl]-2-oxo-1,3-oxazolidin-3-yl}-4-methyl-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}pentanamide
    39271
    V46    		 1 C21 H30 Cl N3 O8 S InChI=1S/C21H30ClN3O8S/c1
    -12(2)8-16(25-21(29)33-11
    -13-4-3-5-15(22)9-13)19(2
    7)24-17(20(28)34(30,31)32
    )10-14-6-7-23-18(14)26/h3
    -5,9,12,14,16-17,20,28H,6
    -8,10-11H2,1-2H3,(H,23,26
    )(H,24,27)(H,25,29)(H,30,
    31,32)/t14-,16-,17-,20-/m
    0/s1;
    YPCVDTHFTGPBJP-VERUCKTNSA-N    		 CC(C)C[C@H](NC(=O)OCc1cccc(Cl)c1)C(=O)N[
    C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=O
    )=O; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O
    )(=O)O)NC(=O)OCc2cccc(c2)Cl; CC(C)C[C@@H
    ](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)S
    (=O)(=O)O)NC(=O)OCc2cccc(c2)Cl; CC(C)CC(
    NC(=O)OCc1cccc(Cl)c1)C(=O)NC(CC1CCNC1=O)
    C(O)S(=O)(=O)O; CC(C)C[CH](NC(=O)OCc1ccc
    c(Cl)c1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)
    [S](O)(=O)=O    		 (1S,2S)-2-[(N-{[(3-chlorophenyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    39272
    V47
    ZINC000087528839    		 2 C19 H19 N5 O6 InChI=1S/C19H19N5O6/c20-1
    6-13-17(22-7-21-16)24(8-2
    3-13)18-15(27)14(26)12(30
    -18)5-4-11(25)9-2-1-3-10(
    6-9)19(28)29/h1-3,6-8,12,
    14-15,18,26-27H,4-5H2,(H,
    28,29)(H2,20,21,22)/t12-,
    14-,15-,18-/m1/s1;
    JSTYUEOJPRFLHR-SCFUHWHPSA-N    		 c1cc(cc(c1)C(=O)O)C(=O)CC[C@@H]2[C@H]([C
    @H]([C@@H](O2)n3cnc4c3ncnc4N)O)O; OC2C(C
    CC(=O)c1cccc(C(=O)O)c1)OC(C2O)n4cnc3c4nc
    nc3N; c1cc(cc(c1)C(=O)O)C(=O)CCC2C(C(C(O
    2)n3cnc4c3ncnc4N)O)O; Nc1ncnc2n(cnc12)[C
    H]3O[CH](CCC(=O)c4cccc(c4)C(O)=O)[CH](O)
    [CH]3O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CC
    C(=O)c4cccc(c4)C(O)=O)[C@@H](O)[C@H]3O    		 9-[7-(3-carboxyphenyl)-5,6-dideoxy-beta-D-ribo-heptodialdo-1,4-furanosyl]-9H-purin-6-amine;
    Aminofutalosine
    39273
    V48    		 2 C16 H13 N O6 InChI=1S/C16H13NO6/c1-22-
    13-4-2-3-11(7-13)9-16(19)
    23-15-8-12(10-18)5-6-14(1
    5)17(20)21/h2-8,10H,9H2,1
    H3;
    MGGKYUHZRNHYQB-UHFFFAOYSA-N    		 COc1cccc(c1)CC(=O)Oc2cc(ccc2[N+](=O)[O-]
    )C=O; COc1cccc(CC(=O)Oc2cc(C=O)ccc2[N+](
    [O-])=O)c1    		 (5-methanoyl-2-nitro-phenyl) 2-(3-methoxyphenyl)ethanoate
    39274
    V49
    CHEMBL2333411
    ZINC000095590342    		 1 C13 H6 F4 N2 O2 S3 InChI=1S/C13H6F4N2O2S3/c1
    4-7-9(16)12(24(18,20)21)1
    0(17)8(15)11(7)23-13-19-5
    -3-1-2-4-6(5)22-13/h1-4H,
    (H2,18,20,21);
    YVWIZEXTHJMGAV-UHFFFAOYSA-N    		 N[S](=O)(=O)c1c(F)c(F)c(Sc2sc3ccccc3n2)c
    (F)c1F; c1ccc2c(c1)nc(s2)Sc3c(c(c(c(c3F)
    F)S(=O)(=O)N)F)F    		 4-(1,3-benzothiazol-2-ylsulfanyl)-2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide
    39275
    V4A    		 0 C22 H16 N8 Pt InChI=1S/2C11H8N4.Pt/c2*1
    -3-7-12-9(5-1)11-14-13-10
    -6-2-4-8-15(10)11;/h2*1-8
    H;/q;;+2;
    RJNZXUGUJQBFMV-UHFFFAOYSA-N    		 [Pt++].c1ccc(nc1)c2nnc3ccccn23.c4ccc(nc4
    )c5nnc6ccccn56; c3cccc4c2n1c(cccc1)nn2[P
    t+2]6(n34)n8c(c5ccccn56)n7c(cccc7)n8; C1
    =CC2=[N](C=C1)[Pt+2]3([N]4=C(C=CC=C4)C5=
    [N]3N=C6N5C=CC=C6)[N]7=C2N8C=CC=CC8=N7    		 Platinum(II) bis[3-(pyridin-2-yl)-[1,2,4]triazolo[4,3-a]pyridine]
    39276
    V4B    		 1 C15 H9 F3 N2 O5 InChI=1S/C15H9F3N2O5/c1-8
    -10(3-5-13(19-8)15(16,17)
    18)14(22)25-12-6-9(7-21)2
    -4-11(12)20(23)24/h2-7H,1
    H3;
    IZDCFUQZXAMRMC-UHFFFAOYSA-N    		 Cc1nc(ccc1C(=O)Oc2cc(C=O)ccc2[N+]([O-])=
    O)C(F)(F)F; Cc1c(ccc(n1)C(F)(F)F)C(=O)Oc
    2cc(ccc2[N+](=O)[O-])C=O    		 [5-methanoyl-2-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl] 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
    39277
    V4C
    ZINC000058931664    		 1 C11 H19 N3 O2 S InChI=1S/C11H19N3O2S/c1-9
    (2)7-14(10-4-5-10)17(15,1
    6)11-6-12-13(3)8-11/h6,8-
    10H,4-5,7H2,1-3H3;
    SHLCNMOAEZIUIG-UHFFFAOYSA-N    		 CC(C)CN(C1CC1)[S](=O)(=O)c2cnn(C)c2; CC(
    C)CN(C1CC1)S(=O)(=O)c2cnn(c2)C; O=S(=O)(
    c1cn(C)nc1)N(CC(C)C)C1CC1    		 N-cyclopropyl-1-methyl-N-(2-methylpropyl)-1H-pyrazole-4-sulfonamide
    39278
    V4D    		 1 C17 H15 N7 O3 S InChI=1S/C17H15N7O3S/c18-
    15-22-16(21-11-1-4-13(5-2
    -11)28(19,25)26)24-17(23-
    15)27-12-3-6-14-10(9-12)7
    -8-20-14/h1-9,20H,(H2,19,
    25,26)(H3,18,21,22,23,24);
    NLUNRZKTOSCDJH-UHFFFAOYSA-N    		 c4c(S(N)(=O)=O)ccc(Nc1nc(N)nc(n1)Oc2cc3c
    (cc2)ncc3)c4; c1cc(ccc1Nc2nc(nc(n2)Oc3cc
    c4c(c3)cc[nH]4)N)S(=O)(=O)N; Nc1nc(Nc2cc
    c(cc2)[S](N)(=O)=O)nc(Oc3ccc4[nH]ccc4c3)
    n1    		 4-({4-amino-6-[(1H-indol-5-yl)oxy]-1,3,5-triazin-2-yl}amino)benzene-1-sulfonamide
    39279
    V4E
    CHEMBL3307173
    ZINC000008218065    		 2 C12 H20 N4 O10 P3 S InChI=1S/C12H19N4O10P3S/c
    1-8-11(30-7-16(8)6-10-5-1
    4-9(2)15-12(10)13)3-4-24-
    28(20,21)26-29(22,23)25-2
    7(17,18)19/h5,7H,3-4,6H2,
    1-2H3,(H5-,13,14,15,17,18
    ,19,20,21,22,23)/p+1;
    IWLROWZYZPNOFC-UHFFFAOYSA-O    		 Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)OP(
    =O)(O)OP(=O)(O)O; Cc1ncc(C[n+]2csc(CCO[P
    ](O)(=O)O[P](O)(=O)O[P](O)(O)=O)c2C)c(N)
    n1    		 Thiamine Triphosphate
    39280
    V4F    		 0 C12 H13 N2 O6 P InChI=1S/C12H13N2O6P/c13-
    5-7-2-1-3-8-10(20-6-21(17
    ,18)19)4-9(12(15)16)14-11
    (7)8/h1-4H,5-6,13H2,(H,15
    ,16)(H2,17,18,19);
    OQLWCJHMUOMQIW-UHFFFAOYSA-N    		 c1cc(c2c(c1)c(cc(n2)C(=O)O)OCP(=O)(O)O)C
    N; NCc1cccc2c(OC[P](O)(O)=O)cc(nc12)C(O)
    =O    		 8-(aminomethyl)-4-(phosphonomethoxy)quinoline-2-carboxylic acid
    39281
    V4H    		 1 C13 H15 N O3 InChI=1S/C13H15NO3/c15-9-
    10-3-5-11(6-4-10)13(17)14
    -7-1-2-12(16)8-14/h3-6,9,
    12,16H,1-2,7-8H2/t12-/m1/
    s1;
    PPFSSDOIHGGARW-GFCCVEGCSA-N    		 c1cc(ccc1C=O)C(=O)N2CCCC(C2)O; O[C@@H]1C
    CCN(C1)C(=O)c2ccc(C=O)cc2; O[CH]1CCCN(C1
    )C(=O)c2ccc(C=O)cc2; c1cc(ccc1C=O)C(=O)N
    2CCC[C@H](C2)O    		 4-[(3~{R})-3-oxidanylpiperidin-1-yl]carbonylbenzaldehyde
    39282
    V4I    		 4 C19 H19 N7 O3 S InChI=1S/C19H19N7O3S/c27-
    16(10-12-3-1-4-13(9-12)17
    (28)29)22-19-25-24-18(30-
    19)21-14-6-8-26(11-14)15-
    5-2-7-20-23-15/h1-5,7,9,1
    4H,6,8,10-11H2,(H,21,24)(
    H,28,29)(H,22,25,27)/t14-
    /m1/s1;
    HMCXTWYQJBJKRJ-CQSZACIVSA-N    		 OC(=O)c1cccc(CC(=O)Nc2sc(N[CH]3CCN(C3)c4
    cccnn4)nn2)c1; OC(=O)c1cccc(CC(=O)Nc2sc(
    N[C@@H]3CCN(C3)c4cccnn4)nn2)c1; c1cc(cc(
    c1)C(=O)O)CC(=O)Nc2nnc(s2)NC3CCN(C3)c4cc
    cnn4; c1cc(cc(c1)C(=O)O)CC(=O)Nc2nnc(s2)
    N[C@@H]3CCN(C3)c4cccnn4    		 3-[2-oxidanylidene-2-[[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid
    39283
    V4J    		 0 C18 H32 N2 O5 S InChI=1S/C18H32N2O5S/c1-2
    -13(21)6-5-9-24-10-11-25-
    16(22)8-4-3-7-15-17-14(12
    -26-15)19-18(23)20-17/h13
    -15,17,21H,2-12H2,1H3,(H2
    ,19,20,23)/t13-,14+,15+,1
    7+/m1/s1;
    XPLYDBRQTYFSEO-AESZEHBQSA-N    		 C(CCC(OCCOCCCC(CC)O)=O)CC1C2C(CS1)NC(N2)
    =O; CCC(CCCOCCOC(=O)CCCCC1C2C(CS1)NC(=O)
    N2)O; CC[CH](O)CCCOCCOC(=O)CCCC[CH]1SC[C
    H]2NC(=O)N[CH]12; CC[C@@H](O)CCCOCCOC(=O
    )CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12; CC[
    C@H](CCCOCCOC(=O)CCCC[C@H]1[C@@H]2[C@H](
    CS1)NC(=O)N2)O    		 2-{[(4R)-4-hydroxyhexyl]oxy}ethyl 5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate
    39284
    V4K    		 1 C15 H19 N O3 InChI=1S/C15H19NO3/c17-10
    -7-12-5-8-16(9-6-12)15(19
    )14-3-1-13(11-18)2-4-14/h
    1-4,11-12,17H,5-10H2;
    MIXQWHDMSUKIOP-UHFFFAOYSA-N    		 OCCC1CCN(CC1)C(=O)c2ccc(C=O)cc2; c1cc(cc
    c1C=O)C(=O)N2CCC(CC2)CCO    		 4-[4-(2-hydroxyethyl)piperidin-1-yl]carbonylbenzaldehyde
    39285
    V4L
    ZINC000075861725    		 1 C14 H22 N2 O InChI=1S/C14H22N2O/c1-11-
    5-7-12(8-6-11)14(2,3)10-1
    6(4)9-13(15)17/h5-8H,9-10
    H2,1-4H3,(H2,15,17);
    JDMIDNSLBBTABU-UHFFFAOYSA-N    		 Cc1ccc(cc1)C(C)(C)CN(C)CC(=O)N; NC(=O)CN
    (C)CC(C)(C)c1ccc(C)cc1; CN(CC(N)=O)CC(C)
    (C)c1ccc(C)cc1    		 N~2~-methyl-N~2~-[2-methyl-2-(4-methylphenyl)propyl]glycinamide
    39286
    V4M    		 4 C22 H18 Cl F2 N3 O4 InChI=1S/C22H18ClF2N3O4/c
    23-15-4-2-14(3-5-15)22(24
    ,25)21(32)26-10-12-1-6-16
    -13(9-12)11-28(20(16)31)1
    7-7-8-18(29)27-19(17)30/h
    1-6,9,17H,7-8,10-11H2,(H,
    26,32)(H,27,29,30)/t17-/m
    0/s1;
    PWBHUSLMHZLGRN-KRWDZBQOSA-N    		 FC(F)(C(=O)NCc1ccc2c(CN([CH]3CCC(=O)NC3=
    O)C2=O)c1)c4ccc(Cl)cc4; c1cc(ccc1C(C(=O)
    NCc2ccc3c(c2)CN(C3=O)C4CCC(=O)NC4=O)(F)F
    )Cl; c2cc4C(N(C1CCC(NC1=O)=O)Cc4cc2CNC(C
    (F)(F)c3ccc(cc3)Cl)=O)=O; c1cc(ccc1C(C(=
    O)NCc2ccc3c(c2)CN(C3=O)[C@H]4CCC(=O)NC4=
    O)(F)F)Cl; FC(F)(C(=O)NCc1ccc2c(CN([C@H]
    3CCC(=O)NC3=O)C2=O)c1)c4ccc(Cl)cc4    		 2-(4-chlorophenyl)-N-({2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-5-yl}methyl)-2,2-difluoroacetamide
    39287
    V4N    		 1 C14 H8 Cl N O5 InChI=1S/C14H8ClNO5/c15-1
    1-3-1-2-10(7-11)14(18)21-
    13-6-9(8-17)4-5-12(13)16(
    19)20/h1-8H;
    IWVMASWCELCYEY-UHFFFAOYSA-N    		 c1cc(cc(c1)Cl)C(=O)Oc2cc(ccc2[N+](=O)[O-
    ])C=O; [O-][N+](=O)c1ccc(C=O)cc1OC(=O)c2
    cccc(Cl)c2    		 (5-methanoyl-2-nitro-phenyl) 3-chloranylbenzoate
    39288
    V4O
    DB02147    		 5 O12 V4 InChI=1S/12O.4V/q;;;;;;;;
    4*-1;;;;;
    ACTPEXQBEHJTBO-UHFFFAOYSA-N    		 [O-][V]1(=O)O[V](=O)(O[V](=O)(O[V](=O)(O
    1)[O-])[O-])[O-]; [O-][V]1(=O)O[V]([O-])
    (=O)O[V]([O-])(=O)O[V]([O-])(=O)O1    		 CYCLO-TETRAMETAVANADATE
    39289
    V4Q
    CHEMBL5090849    		 2 C28 H24 F N7 O2 InChI=1S/C28H24FN7O2/c1-2
    -38-19-10-11-23(32-16-19)
    27-35-34-26(36(27)24-9-4-
    3-7-21(24)29)17-14-18(15-
    17)33-28(37)20-6-5-8-22-2
    5(20)31-13-12-30-22/h3-13
    ,16-18H,2,14-15H2,1H3,(H,
    33,37)/t17-,18-;
    ARCOJIXZDJYBCH-IYARVYRRSA-N    		 CCOc1ccc(nc1)c2nnc([CH]3C[CH](C3)NC(=O)c
    4cccc5nccnc45)n2c6ccccc6F; CCOc1ccc(nc1)
    c2nnc([C@@H]3C[C@H](C3)NC(=O)c4cccc5nccn
    c45)n2c6ccccc6F; CCOc1ccc(nc1)c2nnc(n2c3
    ccccc3F)C4CC(C4)NC(=O)c5cccc6c5nccn6    		 N-[3-[5-(5-ethoxypyridin-2-yl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoxaline-5-carboxamide;
    146282356
    39290
    V4R    		 1 C15 H20 O2 InChI=1S/C15H20O2/c1-10-8
    -11-6-4-5-7-15(2,3)13(11)
    9-12(10)14(16)17/h8-9H,4-
    7H2,1-3H3,(H,16,17);
    OKYQUEUSNCCTIQ-UHFFFAOYSA-N    		 O=C(O)c1cc2c(CCCCC2(C)C)cc1C; Cc1cc2c(cc
    1C(=O)O)C(CCCC2)(C)C; Cc1cc2CCCCC(C)(C)c
    2cc1C(O)=O    		 3,9,9-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxylic acid
    39291
    V4T
    CHEMBL5183988    		 2 C24 H21 Cl F2 N4 O3 InChI=1S/C24H21ClF2N4O3/c
    1-3-16(33)30-10-13-7-8-34
    -23-19-22(28-11-29-24(19)
    31(13)9-12(30)2)21(27)18(
    20(23)25)17-14(26)5-4-6-1
    5(17)32/h3-6,11-13,32H,1,
    7-10H2,2H3/t12-,13+/m1/s1;
    KYVBBJIEKCCZTM-OLZOCXBDSA-N    		 CC1CN2c3c4c(c(c(c(c4OCCC2CN1C(=O)C=C)Cl)
    c5c(cccc5F)O)F)ncn3; C[CH]1CN2[CH](CCOc3
    c(Cl)c(c(F)c4ncnc2c34)c5c(O)cccc5F)CN1C(
    =O)C=C; C[C@@H]1CN2c3c4c(c(c(c(c4OCC[C@H
    ]2CN1C(=O)C=C)Cl)c5c(cccc5F)O)F)ncn3; C[
    C@@H]1CN2[C@@H](CCOc3c(Cl)c(c(F)c4ncnc2c
    34)c5c(O)cccc5F)CN1C(=O)C=C    		 1-[(4R,7S)-12-chloro-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.0^(2,7).0^(15,19)]nonadeca-1(18),11,13,15(19),16-pentaen-5-en-1-one-yl]prop-2;
    146250992
    39292
    V4V    		 1 C23 H22 N4 O InChI=1S/C23H22N4O/c24-23
    -10-9-19-8-7-18(13-22(19)
    27-23)16-28-21-6-3-4-17(1
    2-21)14-25-15-20-5-1-2-11
    -26-20/h1-13,25H,14-16H2,
    (H2,24,27);
    MZJVFMHLRQGSTA-UHFFFAOYSA-N    		 c4(N)ccc1c(cc(cc1)COc2cc(ccc2)CNCc3ccccn
    3)n4; c1ccnc(c1)CNCc2cccc(c2)OCc3ccc4ccc
    (nc4c3)N; Nc1ccc2ccc(COc3cccc(CNCc4ccccn
    4)c3)cc2n1    		 7-{[3-({[(pyridin-2-yl)methyl]amino}methyl)phenoxy]methyl}quinolin-2-amine
    39293
    V4W    		 1 C6 H8 O6 InChI=1S/C6H8O6/c7-2-5(10
    )3(8)1-4(9)6(11)12/h2-3,5
    ,8,10H,1H2,(H,11,12)/t3-,
    5+/m0/s1;
    IMUGYKFHMJLTOU-WVZVXSGGSA-N    		 O[CH](CC(=O)C(O)=O)[CH](O)C=O; C([C@@H](
    [C@@H](C=O)O)O)C(=O)C(=O)O; C(C(C(C=O)O)
    O)C(=O)C(=O)O; O[C@@H](CC(=O)C(O)=O)[C@H
    ](O)C=O    		 4-deoxy-L-erythro-hex-5-ulosuronic acid;
    (4S,5S)-4,5-bis(oxidanyl)-2,6-bis(oxidanylidene)hexanoic acid;
    (4S,5S)-4,5-Dihydroxy-2,6-dioxohexanoic acid;
    4-deoxy-L-erythro-5-hexoseulose uronic acid;
    440352
    39294
    V4X
    ZINC000000090920    		 1 C7 H10 N2 O S InChI=1S/C7H10N2OS/c8-2-1
    -7(10)9-3-5-11-6-4-9/h1,3
    -6H2;
    ZRIDVVUGSOESLV-UHFFFAOYSA-N    		 O=C(CC#N)N1CCSCC1; C1CSCCN1C(=O)CC#N 3-oxo-3-(thiomorpholin-4-yl)propanenitrile
    39295
    V4Y    		 1 C25 H27 N5 O InChI=1S/C25H27N5O/c26-24
    -8-2-5-21(29-24)6-3-13-28
    -16-18-4-1-7-22(14-18)31-
    17-19-9-10-20-11-12-25(27
    )30-23(20)15-19/h1-2,4-5,
    7-12,14-15,28H,3,6,13,16-
    17H2,(H2,26,29)(H2,27,30);
    YWEAUSOYABUBID-UHFFFAOYSA-N    		 c1cc(cc(c1)OCc2ccc3ccc(nc3c2)N)CNCCCc4cc
    cc(n4)N; Nc1cccc(CCCNCc2cccc(OCc3ccc4ccc
    (N)nc4c3)c2)n1; c1(nc(ccc1)CCCNCc2cc(ccc
    2)OCc3cc4c(cc3)ccc(N)n4)N    		 7-{[3-({[3-(6-aminopyridin-2-yl)propyl]amino}methyl)phenoxy]methyl}quinolin-2-amine
    39296
    V4Z
    CHEMBL457614
    ZINC000035077985    		 3 C17 H19 Cl F N7 O InChI=1S/C17H19ClFN7O/c1-
    9(2)27-15-6-14(25-26-15)2
    3-16-12(18)8-21-17(24-16)
    22-10(3)13-5-4-11(19)7-20
    -13/h4-10H,1-3H3,(H3,21,2
    2,23,24,25,26)/t10-/m0/s1;
    LBVKEEFIPBQIMD-JTQLQIEISA-N    		 CC(C)Oc1cc([nH]n1)Nc2nc(N[C@@H](C)c3ccc(
    F)cn3)ncc2Cl; CC(C)Oc1cc([nH]n1)Nc2nc(N[
    CH](C)c3ccc(F)cn3)ncc2Cl; Fc1ccc(nc1)C(N
    c2ncc(Cl)c(n2)Nc3cc(OC(C)C)nn3)C; CC(C)O
    c1cc([nH]n1)Nc2c(cnc(n2)NC(C)c3ccc(cn3)F
    )Cl; C[C@@H](c1ccc(cn1)F)Nc2ncc(c(n2)Nc3
    cc(n[nH]3)OC(C)C)Cl    		 5-chloranyl-N2-[(1S)-1-(5-fluoranylpyridin-2-yl)ethyl]-N4-(3-propan-2-yloxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine
    39297
    V50
    CHEMBL2333410
    ZINC000095587440    		 9 C12 H9 F4 N3 O2 S2 InChI=1S/C12H9F4N3O2S2/c1
    -4-3-5(2)19-12(18-4)22-10
    -6(13)8(15)11(23(17,20)21
    )9(16)7(10)14/h3H,1-2H3,(
    H2,17,20,21);
    PKQIZTGHFBCYEN-UHFFFAOYSA-N    		 Cc1cc(nc(n1)Sc2c(c(c(c(c2F)F)S(=O)(=O)N)
    F)F)C; Cc1cc(C)nc(Sc2c(F)c(F)c(c(F)c2F)[
    S](N)(=O)=O)n1; O=S(=O)(N)c2c(F)c(F)c(Sc
    1nc(cc(n1)C)C)c(F)c2F    		 4-[(4,6-dimethylpyrimidin-2-yl)thio]-2,3,5,6-tetrafluorobenzenesulfonamide
    39298
    V51    		 1 C16 H18 F4 N2 O2 S InChI=1S/C16H18F4N2O2S/c1
    7-10-12(19)15(25(21,23)24
    )13(20)11(18)14(10)22-16-
    4-7-1-8(5-16)3-9(2-7)6-16
    /h7-9,22H,1-6H2,(H2,21,23
    ,24)/t7-,8+,9-,16-;
    JWHCFABOVLDALW-IGOHWLOGSA-N    		 C1C2CC3CC1CC(C2)(C3)Nc4c(c(c(c(c4F)F)S(=
    O)(=O)N)F)F; N[S](=O)(=O)c1c(F)c(F)c(NC2
    3CC4CC(CC(C4)C2)C3)c(F)c1F    		 4-(1-adamantylamino)-2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide
    39299
    V52    		 2 C24 H23 Cl N6 O2 InChI=1S/C24H23ClN6O2/c1-
    3-19(32)30-6-7-31-14(10-3
    0)11-33-23-21-18(26-12-27
    -24(21)31)8-15(22(23)25)2
    0-13(2)4-5-17-16(20)9-28-
    29-17/h4-5,8-9,12,14H,3,6
    -7,10-11H2,1-2H3,(H,28,29
    )/t14-/m0/s1;
    PWTZCWDPTMAUQB-AWEZNQCLSA-N    		 CCC(=O)N1CCN2c3c4c(cc(c(c4OC[C@@H]2C1)Cl
    )c5c(ccc6c5c[nH]n6)C)ncn3; CCC(=O)N1CCN2
    c3c4c(cc(c(c4OCC2C1)Cl)c5c(ccc6c5c[nH]n6
    )C)ncn3; CCC(=O)N1CCN2[CH](COc3c(Cl)c(cc
    4ncnc2c34)c5c(C)ccc6n[nH]cc56)C1; CCC(=O
    )N1CCN2[C@H](COc3c(Cl)c(cc4ncnc2c34)c5c(
    C)ccc6n[nH]cc56)C1    		 1-[(7S)-11-chloro-12-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one
    39300
    V53    		 0 C11 H11 N2 O6 P InChI=1S/C11H11N2O6P/c12-
    7-3-1-2-6-9(19-5-20(16,17
    )18)4-8(11(14)15)13-10(6)
    7/h1-4H,5,12H2,(H,14,15)(
    H2,16,17,18);
    WEQDULVFGDEUJR-UHFFFAOYSA-N    		 Nc1cccc2c(OC[P](O)(O)=O)cc(nc12)C(O)=O;
    c1cc2c(cc(nc2c(c1)N)C(=O)O)OCP(=O)(O)O    		 8-azanyl-4-(phosphonomethoxy)quinoline-2-carboxylic acid
    39301
    V54    		 3 C23 H23 N5 O InChI=1S/C23H23N5O/c24-22
    -6-2-4-19(27-22)14-26-13-
    16-3-1-5-20(11-16)29-15-1
    7-7-8-18-9-10-23(25)28-21
    (18)12-17/h1-12,26H,13-15
    H2,(H2,24,27)(H2,25,28);
    NZFRFODKYHOBEA-UHFFFAOYSA-N    		 c1cc(cc(c1)OCc2ccc3ccc(nc3c2)N)CNCc4cccc
    (n4)N; Nc1cccc(CNCc2cccc(OCc3ccc4ccc(N)n
    c4c3)c2)n1; c1(nc(ccc1)CNCc2cc(ccc2)OCc3
    cc4c(cc3)ccc(N)n4)N    		 7-{[3-({[(6-aminopyridin-2-yl)methyl]amino}methyl)phenoxy]methyl}quinolin-2-amine
    39302
    V55
    CHEMBL13883
    ZINC000002567933    		 23 C8 H8 O3 InChI=1S/C8H8O3/c1-11-8-4
    -6(5-9)2-3-7(8)10/h2-5,10
    H,1H3;
    MWOOGOJBHIARFG-UHFFFAOYSA-N    		 COc1cc(C=O)ccc1O; COc1cc(ccc1O)C=O; O=Cc
    1cc(OC)c(O)cc1    		 4-hydroxy-3-methoxybenzaldehyde;
    p-vanillin
    39303
    V56
    ZINC000584905709    		 1 C24 H36 Cl N3 O5 InChI=1S/C24H36ClN3O5/c1-
    16(2)13-20-23(31)27-19(15
    -29)10-11-22(30)26-12-5-3
    -4-9-21(33-24(32)28-20)17
    -7-6-8-18(25)14-17/h6-8,1
    4,16,19-21,29H,3-5,9-13,1
    5H2,1-2H3,(H,26,30)(H,27,
    31)(H,28,32)/t19-,20-,21-
    /m0/s1;
    QEKFPTDBWSLGJK-ACRUOGEOSA-N    		 CC(C)C[C@H]1C(=O)N[C@@H](CCC(=O)NCCCCC[C
    @H](OC(=O)N1)c2cccc(c2)Cl)CO; CC(C)CC1C(
    =O)NC(CCC(=O)NCCCCCC(OC(=O)N1)c2cccc(c2)
    Cl)CO; CC(C)C[CH]1NC(=O)O[CH](CCCCCNC(=O
    )CC[CH](CO)NC1=O)c2cccc(Cl)c2; O=C1OC(CC
    CCCNC(CCC(NC(C(N1)CC(C)C)=O)CO)=O)c2cc(c
    cc2)Cl; CC(C)C[C@@H]1NC(=O)O[C@@H](CCCCC
    NC(=O)CC[C@@H](CO)NC1=O)c2cccc(Cl)c2    		 (4S,7S,17S)-17-(3-chlorophenyl)-7-(hydroxymethyl)-4-(2-methylpropyl)-1-oxa-3,6,11-triazacycloheptadecane-2,5,10-trione
    39304
    V57    		 1 C24 H24 N4 O InChI=1S/C24H24N4O/c25-24
    -10-9-20-8-7-19(15-23(20)
    28-24)17-29-22-6-3-4-18(1
    4-22)16-26-13-11-21-5-1-2
    -12-27-21/h1-10,12,14-15,
    26H,11,13,16-17H2,(H2,25,
    28);
    VWEIPCRIPQWNJS-UHFFFAOYSA-N    		 Nc1ccc2ccc(COc3cccc(CNCCc4ccccn4)c3)cc2n
    1; c1(nc4c(cc1)ccc(COc3cccc(CNCCc2ccccn2
    )c3)c4)N; c1ccnc(c1)CCNCc2cccc(c2)OCc3cc
    c4ccc(nc4c3)N    		 7-{[3-({[2-(pyridin-2-yl)ethyl]amino}methyl)phenoxy]methyl}quinolin-2-amine
    39305
    V58
    CHEMBL5270693    		 2 C33 H34 N6 O3 InChI=1S/C33H34N6O3/c1-38
    (2)22-15-17-39(18-16-22)2
    3-13-14-29(30(19-23)41-3)
    36-33-35-21-27(32(40)42-2
    4-9-5-4-6-10-24)31(37-33)
    26-20-34-28-12-8-7-11-25(
    26)28/h4-14,19-22,34H,15-
    18H2,1-3H3,(H,35,36,37);
    PTQTXSUYGYJJKM-UHFFFAOYSA-N    		 COc1cc(ccc1Nc2ncc(C(=O)Oc3ccccc3)c(n2)c4
    c[nH]c5ccccc45)N6CCC(CC6)N(C)C; CN(C)C1C
    CN(CC1)c2ccc(c(c2)OC)Nc3ncc(c(n3)c4c[nH]
    c5c4cccc5)C(=O)Oc6ccccc6    		 phenyl 2-[[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-phenyl]amino]-4-(1H-indol-3-yl)pyrimidine-5-carboxylate
    39306
    V59    		 4 C24 H23 N7 O2 S InChI=1S/C24H23N7O2S/c32-
    22(15-17-6-4-9-20(14-17)3
    3-19-7-2-1-3-8-19)27-24-3
    0-29-23(34-24)26-18-11-13
    -31(16-18)21-10-5-12-25-2
    8-21/h1-10,12,14,18H,11,1
    3,15-16H2,(H,26,29)(H,27,
    30,32)/t18-/m1/s1;
    JOKJBMFEUFULOX-GOSISDBHSA-N    		 c1ccc(cc1)Oc2cccc(c2)CC(=O)Nc3nnc(s3)NC4
    CCN(C4)c5cccnn5; c1ccc(cc1)Oc2cccc(c2)CC
    (=O)Nc3nnc(s3)N[C@@H]4CCN(C4)c5cccnn5; O
    =C(Cc1cccc(Oc2ccccc2)c1)Nc3sc(N[CH]4CCN(
    C4)c5cccnn5)nn3; O=C(Cc1cccc(Oc2ccccc2)c
    1)Nc3sc(N[C@@H]4CCN(C4)c5cccnn5)nn3    		 2-(3-phenoxyphenyl)-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide
    39307
    V5A    		 2 C10 H13 N5 O6 V InChI=1S/C10H12N5O4.H2O.O
    .V/c11-8-5-9(13-2-12-8)15
    (3-14-5)10-7(18)6(17)4(1-
    16)19-10;;;/h2-4,6-7,10,1
    7-18H,1H2,(H2,11,12,13);1
    H2;;/q-1;;;+2/p-1/t4-,6-,
    7-,10-;;;/m1.../s1;
    JVJRKVXEYLCGDR-MSQVLRTGSA-M    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CO[V](=O)O)O)O)N; Nc1ncnc2n(cnc12
    )[C@@H]3O[C@H](CO[V](O)=O)[C@@H](O)[C@H]
    3O; O=[V](O)OCC3OC(n2cnc1c(ncnc12)N)C(O)
    C3O; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO[V](
    =O)O)O)O)N; Nc1ncnc2n(cnc12)[CH]3O[CH](C
    O[V](O)=O)[CH](O)[CH]3O    		 adenosine-5'-vanadate
    39308
    V5B
    CHEMBL3219364
    ZINC000008383216    		 1 C H4 O4 S InChI=1S/CH4O4S/c1-5-6(2,
    3)4/h1H3,(H,2,3,4);
    JZMJDSHXVKJFKW-UHFFFAOYSA-N    		 COS(=O)(=O)O; CO[S](O)(=O)=O methyl sulfate
    39309
    V5C
    ZINC000058185940    		 1 C11 H13 N3 O S InChI=1S/C11H13N3OS/c1-9-
    13-10(8-16-9)4-5-11(15)14
    (2)7-3-6-12/h4-5,8H,3,7H2
    ,1-2H3/b5-4+;
    KVNDRCGLFPVTJC-SNAWJCMRSA-N    		 CN(CCC#N)C(=O)\C=C\c1csc(C)n1; CN(CCC#N)
    C(=O)C=Cc1csc(C)n1; Cc1nc(/C=C/C(=O)N(C)
    CCC#N)cs1; Cc1nc(cs1)C=CC(=O)N(C)CCC#N;
    Cc1nc(cs1)/C=C/C(=O)N(C)CCC#N    		 (2E)-N-(2-cyanoethyl)-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
    39310
    V5D    		 1 C26 H29 N5 O InChI=1S/C26H29N5O/c27-25
    -9-4-7-22(30-25)6-1-2-14-
    29-17-19-5-3-8-23(15-19)3
    2-18-20-10-11-21-12-13-26
    (28)31-24(21)16-20/h3-5,7
    -13,15-16,29H,1-2,6,14,17
    -18H2,(H2,27,30)(H2,28,31
    );
    QYKBESYQSCLLGR-UHFFFAOYSA-N    		 c1cc(cc(c1)OCc2ccc3ccc(nc3c2)N)CNCCCCc4c
    ccc(n4)N; Nc1cccc(CCCCNCc2cccc(OCc3ccc4c
    cc(N)nc4c3)c2)n1; c1(N)cccc(n1)CCCCNCc2c
    c(ccc2)OCc4ccc3ccc(nc3c4)N    		 7-{[3-({[4-(6-aminopyridin-2-yl)butyl]amino}methyl)phenoxy]methyl}quinolin-2-amine
    39311
    V5E
    CHEMBL5088930    		 2 C20 H24 Br N7 O InChI=1S/C20H24BrN7O/c21-
    18-12-24-20(27-19(18)23-5
    -4-17-11-22-14-25-17)26-1
    6-3-1-2-15(10-16)13-28-6-
    8-29-9-7-28/h1-3,10-12,14
    H,4-9,13H2,(H,22,25)(H2,2
    3,24,26,27);
    IOYFYUOBKSQTFF-UHFFFAOYSA-N    		 Brc1cnc(Nc2cccc(CN3CCOCC3)c2)nc1NCCc4[nH
    ]cnc4; c1cc(cc(c1)Nc2ncc(c(n2)NCCc3cnc[n
    H]3)Br)CN4CCOCC4    		 5-Bromo-4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-[3-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine;
    5-bromanyl-4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-[3-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine;
    57593528
    39312
    V5F    		 0 C9 H11 N O3 InChI=1S/C9H11NO3/c1-6(9(
    11)12)13-8-5-3-2-4-7(8)10
    /h2-6H,10H2,1H3,(H,11,12)
    /t6-/m1/s1;
    XHIKWHMMOQQMRR-ZCFIWIBFSA-N    		 C[C@H](C(=O)O)Oc1ccccc1N; C[CH](Oc1ccccc
    1N)C(O)=O; C[C@@H](Oc1ccccc1N)C(O)=O; CC
    (C(=O)O)Oc1ccccc1N    		 (2R)-2-(2-azanylphenoxy)propanoic acid
    39313
    V5G    		 7 C23 H22 N4 O InChI=1S/C23H22N4O/c24-22
    -6-2-4-19(26-22)11-8-16-3
    -1-5-20(13-16)28-15-17-7-
    9-18-10-12-23(25)27-21(18
    )14-17/h1-7,9-10,12-14H,8
    ,11,15H2,(H2,24,26)(H2,25
    ,27);
    WNELLCJMJQCVPO-UHFFFAOYSA-N    		 Nc1cccc(CCc2cccc(OCc3ccc4ccc(N)nc4c3)c2)
    n1; c1cc(cc(c1)OCc2ccc3ccc(nc3c2)N)CCc4c
    ccc(n4)N; c1(nc(ccc1)CCc2cccc(c2)OCc3cc4
    c(cc3)ccc(N)n4)N    		 7-({3-[2-(6-aminopyridin-2-yl)ethyl]phenoxy}methyl)quinolin-2-amine
    39314
    V5H    		 4 C45 H85 Br4 O19 P3 InChI=1S/C45H85Br4O19P3/c
    1-3-5-7-9-13-19-25-34(46)
    36(48)27-21-15-11-17-23-2
    9-38(50)63-31-33(65-39(51
    )30-24-18-12-16-22-28-37(
    49)35(47)26-20-14-10-8-6-
    4-2)32-64-71(61,62)68-43-
    40(52)41(53)44(66-69(55,5
    6)57)45(42(43)54)67-70(58
    ,59)60/h33-37,40-45,52-54
    H,3-32H2,1-2H3,(H,61,62)(
    H2,55,56,57)(H2,58,59,60)
    /t33-,34-,35?,36+,37?,40+
    ,41-,42-,43+,44+,45+/m0/s
    1;
    WKAVFMZTECGOII-HZNDQETESA-N    		 CCCCCCCC[CH](Br)[CH](Br)CCCCCCCC(=O)OC[C
    H](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](
    O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O)OC
    (=O)CCCCCCCC(Br)C(Br)CCCCCCCC; CCCCCCCC[
    C@@H]([C@@H](CCCCCCCC(=O)OC[C@@H](COP(=O
    )(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([
    C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)C
    CCCCCCC(C(CCCCCCCC)Br)Br)Br)Br; OP(=O)(O
    )OC1C(O)C(O)C(OP(=O)(O)OCC(COC(=O)CCCCCC
    CC(Br)C(Br)CCCCCCCC)OC(=O)CCCCCCCC(Br)C(
    Br)CCCCCCCC)C(O)C1OP(=O)(O)O; CCCCCCCCC(
    C(CCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C
    1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCCC
    CCC(C(CCCCCCCC)Br)Br)Br)Br; CCCCCCCC[C@H
    ](Br)[C@H](Br)CCCCCCCC(=O)OC[C@@H](CO[P]
    (O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[
    P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O)OC
    (=O)CCCCCCCC(Br)C(Br)CCCCCCCC    		 (2S)-2-[(9,10-dibromooctadecanoyl)oxy]-3-{[(S)-hydroxy{[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propyl (9R,10S)-9,10-dibromooctadecanoate
    39315
    V5I
    ZINC000006071871    		 1 C11 H17 N InChI=1S/C11H17N/c1-9-6-4
    -5-7-10(9)8-11(2,3)12/h4-
    7H,8,12H2,1-3H3;
    HIPCYWMUINHLFM-UHFFFAOYSA-N    		 NC(C)(C)Cc1ccccc1C; Cc1ccccc1CC(C)(C)N 2-methyl-1-(2-methylphenyl)propan-2-amine
    39316
    V5J
    CHEMBL4778419    		 2 C26 H22 F N5 O2 InChI=1S/C26H22FN5O2/c1-1
    5-8-21(27)22(31-24(33)16-
    6-5-7-19(10-16)26(2,3)14-
    28)11-20(15)17-9-18-13-30
    -32(4)25(34)23(18)29-12-1
    7/h5-13H,1-4H3,(H,31,33);
    SXCTZLXYGLXXRY-UHFFFAOYSA-N    		 Cc1cc(c(cc1c2cc3c(nc2)C(=O)N(N=C3)C)NC(=
    O)c4cccc(c4)C(C)(C)C#N)F; c2(F)c(NC(c1cc
    cc(c1)C(C)(C)C#N)=O)cc(c(C)c2)c3cnc4c(c3
    )C=NN(C4=O)C; CN1N=Cc2cc(cnc2C1=O)c3cc(N
    C(=O)c4cccc(c4)C(C)(C)C#N)c(F)cc3C    		 3-(2-cyanopropan-2-yl)-N-[2-fluoro-4-methyl-5-(7-methyl-8-oxo-7,8-dihydropyrido[2,3-d]pyridazin-3-yl)phenyl]benzamide
    39317
    V5K
    ZINC000039057745    		 2 C7 H10 N2 O2 InChI=1S/C7H10N2O2/c1-5(2
    )11-7(10)6-3-4-8-9-6/h3-5
    H,1-2H3,(H,8,9);
    CBQRTLFASQYWAJ-UHFFFAOYSA-N    		 CC(C)OC(=O)c1cc[nH]n1 propan-2-yl 1~{H}-pyrazole-3-carboxylate
    39318
    V5L
    ZINC000000055392    		 1 C8 H8 N4 O InChI=1S/C8H8N4O/c1-13-8-
    4-2-7(3-5-8)12-6-9-10-11-
    12/h2-6H,1H3;
    AIOWTKRICIGKFJ-UHFFFAOYSA-N    		 COc1ccc(cc1)n2cnnn2 1-(4-methoxyphenyl)-1,2,3,4-tetrazole
    39319
    V5M
    CHEMBL4218130    		 1 C19 H18 O6 InChI=1S/C19H18O6/c1-24-1
    6-10-12(4-7-15(16)20)3-6-
    14-9-13(5-8-18(21)22)11-1
    7(25-2)19(14)23/h3-11,20,
    23H,1-2H3,(H,21,22)/b6-3+
    ,8-5+;
    SLIMCXCSQXYCGL-JENUQAQBSA-N    		 COc1cc(ccc1O)C=Cc2cc(cc(c2O)OC)C=CC(=O)O
    ; COc1cc(ccc1O)C=Cc2cc(C=CC(O)=O)cc(OC)c
    2O; COc1cc(ccc1O)/C=C/c2cc(cc(c2O)OC)/C=
    C/C(=O)O; c1(c(cc(cc1)\C=C\c2cc(cc(c2O)O
    C)\C=C\C(=O)O)OC)O; COc1cc(ccc1O)\C=C\c2
    cc(\C=C\C(O)=O)cc(OC)c2O    		 (2E)-3-{4-hydroxy-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-methoxyphenyl}prop-2-enoic acid
    39320
    V5N
    ZINC000013283580    		 0 C6 H9 N3 O3 InChI=1S/C6H9N3O3/c7-4(6(
    11)12)5(10)3-1-8-2-9-3/h1
    -2,4-5,10H,7H2,(H,8,9)(H,
    11,12)/t4-,5+/m0/s1;
    KQMBIBBJWXGSEI-CRCLSJGQSA-N    		 c1c([nH]cn1)C(C(C(=O)O)N)O; N[C@@H]([C@H
    ](O)c1[nH]cnc1)C(O)=O; N[CH]([CH](O)c1[n
    H]cnc1)C(O)=O; c1c([nH]cn1)[C@H]([C@@H](
    C(=O)O)N)O    		 (2S,3S)-2-azanyl-3-(1H-imidazol-5-yl)-3-oxidanyl-propanoic acid
    39321
    V5O
    ZINC000012505141    		 1 C13 H13 N O3 InChI=1S/C13H13NO3/c15-12
    -2-1-9-14(12)11-6-3-10(4-
    7-11)5-8-13(16)17/h3-8H,1
    -2,9H2,(H,16,17)/b8-5+;
    SMWOSZUZMNXRKC-VMPITWQZSA-N    		 OC(=O)/C=C/c1ccc(cc1)N2CCCC2=O; c1cc(ccc
    1C=CC(=O)O)N2CCCC2=O; OC(=O)C=Cc1ccc(cc1
    )N2CCCC2=O; c1cc(ccc1/C=C/C(=O)O)N2CCCC2
    =O; O=C(O)/C=C/c1ccc(cc1)N1CCCC1=O    		 (2E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoic acid
    39322
    V5P
    CHEMBL2260731
    ZINC000000185070    		 1 C16 H16 O4 InChI=1S/C16H16O4/c1-19-1
    5-9-11(5-7-13(15)17)3-4-1
    2-6-8-14(18)16(10-12)20-2
    /h3-10,17-18H,1-2H3/b4-3+;
    KQPXJFAYGYIGRU-ONEGZZNKSA-N    		 COc1cc(ccc1O)C=Cc2ccc(O)c(OC)c2; c1(ccc(
    O)c(c1)OC)\C=C\c2cc(c(cc2)O)OC; COc1cc(c
    cc1O)/C=C/c2ccc(c(c2)OC)O; COc1cc(ccc1O)
    \C=C\c2ccc(O)c(OC)c2; COc1cc(ccc1O)C=Cc2
    ccc(c(c2)OC)O    		 lignostilbene;
    4,4'-[(E)-ethene-1,2-diyl]bis(2-methoxyphenol)
    39323
    V5Q    		 2 C38 H38 N6 O7 InChI=1S/C38H38N6O7/c1-47
    -32-17-24-14-16-43(22-25(
    24)18-33(32)48-2)15-13-23
    -9-11-26(12-10-23)44-41-3
    7(40-42-44)28-19-34(49-3)
    35(50-4)20-29(28)39-38(46
    )36-21-30(45)27-7-5-6-8-3
    1(27)51-36/h5-12,17-20,36
    H,13-16,21-22H2,1-4H3,(H,
    39,46)/t36-/m1/s1;
    ZHCQMPGFIGLQSJ-PSXMRANNSA-N    		 COc1cc2c(cc1OC)CN(CC2)CCc3ccc(cc3)n4nc(n
    n4)c5cc(c(cc5NC(=O)C6CC(=O)c7ccccc7O6)OC
    )OC; COc1cc2CCN(CCc3ccc(cc3)n4nnc(n4)c5c
    c(OC)c(OC)cc5NC(=O)[C@H]6CC(=O)c7ccccc7O
    6)Cc2cc1OC; COc1cc2CCN(CCc3ccc(cc3)n4nnc
    (n4)c5cc(OC)c(OC)cc5NC(=O)[CH]6CC(=O)c7c
    cccc7O6)Cc2cc1OC    		 ~{N}-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)ethyl]phenyl]-1,2,3,4-tetrazol-5-yl]-4,5-dimethoxy-phenyl]-4-oxidanylidene-2,3-dihydrochromene-2-carboxamide
    39324
    V5R
    ZINC000005291470    		 1 C9 H8 Cl N O3 InChI=1S/C9H8ClNO3/c1-5(1
    2)11-6-2-3-8(10)7(4-6)9(1
    3)14/h2-4H,1H3,(H,11,12)(
    H,13,14);
    AMOFQIUOTAJRKS-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(Cl)c(c1)C(O)=O; CC(=O)Nc1cc
    c(c(c1)C(=O)O)Cl    		 5-acetamido-2-chloranyl-benzoic acid
    39325
    V5S
    ZINC000013517873    		 0 C8 H10 Br N O InChI=1S/C8H10BrNO/c9-7-1
    -3-8(4-2-7)10-5-6-11/h1-4
    ,10-11H,5-6H2;
    GYWMAZOWKOVMKS-UHFFFAOYSA-N    		 N(CCO)c1ccc(Br)cc1; OCCNc1ccc(Br)cc1; c1
    cc(ccc1NCCO)Br    		 2-[(4-bromophenyl)amino]ethan-1-ol
    39326
    V5T
    CHEMBL48082
    ZINC000001864765    		 1 C12 H10 N4 InChI=1S/C12H10N4/c13-12-
    14-6-5-11(16-12)9-7-15-10
    -4-2-1-3-8(9)10/h1-7,15H,
    (H2,13,14,16);
    QNMZWFNNJMGJPU-UHFFFAOYSA-N    		 c1ccc2c(c1)c(c[nH]2)c3ccnc(n3)N; Nc1nccc
    (n1)c2c[nH]c3ccccc23    		 4-(1~{H}-indol-3-yl)pyrimidin-2-amine
    39327
    V5U    		 1 C22 H23 F3 N8 O3 InChI=1S/C22H23F3N8O3/c1-
    35-17-11-33(8-5-12(17)26)
    15-4-7-28-9-13(15)32-21(3
    4)19-20(27)30-10-14(31-19
    )18-16(3-2-6-29-18)36-22(
    23,24)25/h2-4,6-7,9-10,12
    ,17H,5,8,11,26H2,1H3,(H2,
    27,30)(H,32,34)/t12-,17+/
    m0/s1;
    FEFAAFLIBQXOAO-YVEFUNNKSA-N    		 CO[C@H]1CN(CC[C@@H]1N)c2ccncc2NC(=O)c3c(
    ncc(n3)c4c(cccn4)OC(F)(F)F)N; FC(F)(F)Oc
    1cccnc1c1cnc(N)c(n1)C(=O)Nc1cnccc1N1CCC(
    N)C(C1)OC; COC1CN(CCC1N)c2ccncc2NC(=O)c3
    c(ncc(n3)c4c(cccn4)OC(F)(F)F)N; CO[CH]1C
    N(CC[CH]1N)c2ccncc2NC(=O)c3nc(cnc3N)c4nc
    ccc4OC(F)(F)F; CO[C@@H]1CN(CC[C@@H]1N)c2
    ccncc2NC(=O)c3nc(cnc3N)c4ncccc4OC(F)(F)F    		 (6M)-3-amino-N-{4-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]pyridin-3-yl}-6-[3-(trifluoromethoxy)pyridin-2-yl]pyrazine-2-carboxamide
    39328
    V5V
    CHEMBL5095233    		 4 C24 H26 F2 N10 O8 P2 S2 InChI=1S/C24H26F2N10O8P2S
    2/c25-13-17-11-5-39-46(38
    ,48)44-18-12(6-40-45(37,4
    7)43-17)42-24(14(18)26)36
    -10-34-16-20(30-8-32-22(1
    6)36)28-4-2-1-3-27-19-15-
    21(31-7-29-19)35(9-33-15)
    23(13)41-11/h1-2,7-14,17-
    18,23-24H,3-6H2,(H,37,47)
    (H,38,48)(H,27,29,31)(H,2
    8,30,32)/b2-1+/t11-,12-,1
    3-,14-,17-,18-,23-,24-,45
    -,46+/m1/s1;
    YQSAUMRQALUWNS-VUCARUFASA-N    		 F[CH]1[CH]2O[P](S)(=O)OC[CH]3O[CH]4[CH](
    F)[CH]3O[P](S)(=O)OC[CH]2O[CH]1n5cnc6c(N
    CC=CCNc7ncnc8n4cnc78)ncnc56; F[C@@H]1[C@
    @H]2O[P@](S)(=O)OC[C@H]3O[C@@H]4[C@H](F)
    [C@@H]3O[P@@](S)(=O)OC[C@H]2O[C@H]1n5cnc
    6c(NC\C=C\CNc7ncnc8n4cnc78)ncnc56; c1nc2
    c3c(n1)n(cn3)C4C(C5C(O4)COP(=O)(OC6C(COP
    (=O)(O5)S)OC(C6F)n7cnc8c7ncnc8NCC=CCN2)S
    )F; n1cn5c2ncnc(c12)NCC=CCNc8c3c(n(cn3)C
    7C(C6OP(S)(OCC4C(C(F)C5O4)OP(S)(=O)OCC6O
    7)=O)F)ncn8; c1nc2c3c(n1)n(cn3)[C@H]4[C@
    @H]([C@H]5[C@H](O4)CO[P@](=O)(O[C@@H]6[C
    @@H](CO[P@@](=O)(O5)S)O[C@H]([C@@H]6F)n7
    cnc8c7ncnc8NC/C=C/CN2)S)F    		 (1R,3R,15E,28R,29R,30R,31R,34R,36R,39S,41R)-29,41-difluoro-34,39-disulfanyl-2,33,35,38,40,42-hexaoxa-4,6,9,11,13,18,20,22,25,27-decaaza-34,39-diphosphaoctacyclo[28.6.4.1~3,36~.1~28,31~.0~4,8~.0~7,12~.0~19,24~.0~23,27~]dotetraconta-5,7,9,11,15,19,21,23,25-nonaene 34,39-dioxide (non-preferred name)
    39329
    V5W
    CHEMBL2312304
    ZINC000095596939    		 4 C23 H28 Cl2 N6 O3 InChI=1S/C23H28Cl2N6O3/c2
    4-16-6-7-19(25)15(12-16)1
    3-27-22-28-14-18(20(30-22
    )29-17-4-1-2-5-17)21(32)2
    6-8-3-9-31-10-11-34-23(31
    )33/h6-7,12,14,17H,1-5,8-
    11,13H2,(H,26,32)(H2,27,2
    8,29,30);
    XYASHXPUZJDWIO-UHFFFAOYSA-N    		 Clc1ccc(Cl)c(CNc2ncc(C(=O)NCCCN3CCOC3=O)
    c(NC4CCCC4)n2)c1; c1cc(c(cc1Cl)CNc2ncc(c
    (n2)NC3CCCC3)C(=O)NCCCN4CCOC4=O)Cl    		 4-(Cyclopentylamino)-2-[(2,5-dichlorophenyl)methylamino]-N-[3-(2-oxo-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide;
    2-[[2,5-bis(chloranyl)phenyl]methylamino]-4-(cyclopentylamino)-N-[3-(2-oxidanylidene-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide;
    71552942
    39330
    V5X
    ZINC000016052583    		 4 C36 H41 N5 O5 InChI=1S/C36H41N5O5/c1-23
    -28(29-21-25(46-2)17-18-3
    1(29)38-23)22-34(43)39-32
    (15-7-4-8-16-33(42)41-45)
    36(44)37-20-19-27-26-13-9
    -10-14-30(26)40-35(27)24-
    11-5-3-6-12-24/h3,5-6,9-1
    4,17-18,21,32,38,40,45H,4
    ,7-8,15-16,19-20,22H2,1-2
    H3,(H,37,44)(H,39,43)(H,4
    1,42)/t32-/m1/s1;
    VBWCMILVHANAGG-JGCGQSQUSA-N    		 O=C(NCCc3c1ccccc1nc3c2ccccc2)C(NC(=O)Cc5
    c4cc(OC)ccc4nc5C)CCCCCC(=O)NO; Cc1c(c2cc
    (ccc2[nH]1)OC)CC(=O)NC(CCCCCC(=O)NO)C(=O
    )NCCc3c4ccccc4[nH]c3c5ccccc5; COc1ccc2[n
    H]c(C)c(CC(=O)N[C@H](CCCCCC(=O)NO)C(=O)N
    CCc3c([nH]c4ccccc34)c5ccccc5)c2c1; COc1c
    cc2[nH]c(C)c(CC(=O)N[CH](CCCCCC(=O)NO)C(
    =O)NCCc3c([nH]c4ccccc34)c5ccccc5)c2c1; C
    c1c(c2cc(ccc2[nH]1)OC)CC(=O)N[C@H](CCCCC
    C(=O)NO)C(=O)NCCc3c4ccccc4[nH]c3c5ccccc5    		 (2R)-N~8~-HYDROXY-2-{[(5-METHOXY-2-METHYL-1H-INDOL-3-YL)ACETYL]AMINO}-N~1~-[2-(2-PHENYL-1H-INDOL-3-YL)ETHYL]OCTANEDIAMIDE
    39331
    V5Y
    ZINC000003860530    		 2 C6 H12 N2 O InChI=1S/C6H12N2O/c7-6(9)
    5-1-3-8-4-2-5/h5,8H,1-4H2
    ,(H2,7,9);
    DPBWFNDFMCCGGJ-UHFFFAOYSA-N    		 C1CNCCC1C(=O)N; NC(=O)C1CCNCC1 piperidine-4-carboxamide
    39332
    V5Z    		 0 C22 H25 N4 O5 InChI=1S/C22H24N4O5/c1-26
    (2,3)16-8-6-15(7-9-16)25-
    20(13-23-29)24-17(22(25)2
    8)10-14-11-18(30-4)21(27)
    19(12-14)31-5/h6-13H,1-5H
    3,(H-,23,24,27,28,29)/p+1;
    GYWNIEJGWAVLAZ-UHFFFAOYSA-O    		 C[N+](C)(C)c1ccc(cc1)N2C(=NC(=Cc3cc(c(c(
    c3)OC)O)OC)C2=O)C=NO; COc1cc(cc(OC)c1O)C
    =C2N=C(C=NO)N(C2=O)c3ccc(cc3)[N+](C)(C)C
    ; COc1cc(cc(OC)c1O)\C=C\2N=C(\C=N/O)N(C\
    2=O)c3ccc(cc3)[N+](C)(C)C; C[N+](C)(C)c1
    ccc(cc1)N2C(=N/C(=C\c3cc(c(c(c3)OC)O)OC)
    /C2=O)/C=N\O    		 DMHBO+;
    [4-[(4Z)-4-[(3,5-dimethoxy-4-oxidanyl-phenyl)methylidene]-2-[(Z)-hydroxyiminomethyl]-5-oxidanylidene-imidazol-1-yl]phenyl]-trimethyl-azanium
    39333
    V60
    ZINC000070227001    		 2 C8 H13 N3 O InChI=1S/C8H13N3O/c1-6(2)
    5-9-8(12)7-3-4-10-11-7/h3
    -4,6H,5H2,1-2H3,(H,9,12)(
    H,10,11);
    GXCQKWVJCHWJQZ-UHFFFAOYSA-N    		 CC(C)CNC(=O)c1cc[nH]n1 ~{N}-(2-methylpropyl)-1~{H}-pyrazole-3-carboxamide
    39334
    V61    		 0 C9 H6 F4 I N O2 InChI=1S/C9H6F4INO2/c10-4
    -2(1-3(15)9(16)17)5(11)7(
    13)8(14)6(4)12/h3H,1,15H2
    ,(H,16,17)/t3-/m0/s1;
    SLQALVZLWIWJLN-VKHMYHEASA-N    		 N[CH](Cc1c(F)c(F)c(I)c(F)c1F)C(O)=O; N[C
    @@H](Cc1c(F)c(F)c(I)c(F)c1F)C(O)=O; C(c1
    c(c(c(c(c1F)F)I)F)F)[C@@H](C(=O)O)N; C(c
    1c(c(c(c(c1F)F)I)F)F)C(C(=O)O)N; c1(c(c(
    c(c(c1F)CC(N)C(O)=O)F)F)I)F    		 2,3,5,6-tetrafluoro-4-iodo-L-phenylalanine
    39335
    V62
    CHEMBL4876584    		 4 C25 H32 Br2 N6 O3 InChI=1S/C25H32Br2N6O3/c1
    -16-12-21(27)17(13-20(16)
    26)14-29-24-30-15-19(22(3
    2-24)31-18-6-3-2-4-7-18)2
    3(34)28-8-5-9-33-10-11-36
    -25(33)35/h12-13,15,18H,2
    -11,14H2,1H3,(H,28,34)(H2
    ,29,30,31,32);
    QHKXMFBRQDFRSF-UHFFFAOYSA-N    		 Cc1cc(c(cc1Br)CNc2ncc(c(n2)NC3CCCCC3)C(=
    O)NCCCN4CCOC4=O)Br; Cc1cc(Br)c(CNc2ncc(C
    (=O)NCCCN3CCOC3=O)c(NC4CCCCC4)n2)cc1Br    		 2-[[2,5-bis(bromanyl)-4-methyl-phenyl]methylamino]-4-(cyclohexylamino)-N-[3-(2-oxidanylidene-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide
    39336
    V63
    CHEMBL1947049
    ZINC000101644892    		 9 C14 H17 N O2 InChI=1S/C14H17NO2/c16-14
    (10-4-2-1-3-5-10)17-13-8-
    11-6-7-12(9-13)15-11/h1-5
    ,11-13,15H,6-9H2/t11-,12+
    ,13+;
    AZHSHGVBEAPALY-ITGUQSILSA-N    		 c1ccc(cc1)C(=O)OC2C[C@H]3CC[C@@H](C2)N3;
    c1ccc(cc1)C(=O)OC2CC3CCC(C2)N3; O=C(OC1
    C[C@H]2CC[C@@H](C1)N2)c3ccccc3; O=C(OC1C
    [CH]2CC[CH](C1)N2)c3ccccc3    		 [(1R,5S)-8-AZABICYCLO[3.2.1]OCTAN-3-YL] BENZOATE
    39337
    V64
    ZINC000263620457    		 1 C29 H48 N6 O7 InChI=1S/C29H48N6O7/c1-29
    (2,3)42-28(40)33-21-13-15
    -25-35-34-24(41-25)11-7-8
    -16-30-23(37)14-12-20(18-
    36)31-27(39)22(32-26(21)3
    8)17-19-9-5-4-6-10-19/h19
    -22,36H,4-18H2,1-3H3,(H,3
    0,37)(H,31,39)(H,32,38)(H
    ,33,40)/t20-,21-,22-/m0/s
    1;
    GGHACTZVDKMERX-FKBYEOEOSA-N    		 CC(C)(C)OC(=O)N[C@H]1CCc2oc(CCCCNC(=O)CC
    [C@@H](CO)NC(=O)[C@H](CC3CCCCC3)NC1=O)nn
    2; O=C(OC(C)(C)C)NC1C(=O)NC(C(NC(CCC(NCC
    CCc2nnc(CC1)o2)=O)CO)=O)CC3CCCCC3; CC(C)
    (C)OC(=O)NC1CCc2nnc(o2)CCCCNC(=O)CCC(NC(
    =O)C(NC1=O)CC3CCCCC3)CO; CC(C)(C)OC(=O)N
    [C@H]1CCc2nnc(o2)CCCCNC(=O)CC[C@H](NC(=O
    )[C@@H](NC1=O)CC3CCCCC3)CO; CC(C)(C)OC(=
    O)N[CH]1CCc2oc(CCCCNC(=O)CC[CH](CO)NC(=O
    )[CH](CC3CCCCC3)NC1=O)nn2    		 tert-butyl [(4S,7S,10S)-7-(cyclohexylmethyl)-10-(hydroxymethyl)-5,8,13-trioxo-22-oxa-6,9,14,20,21-pentaazabicyclo[17.2.1]docosa-1(21),19-dien-4-yl]carbamate
    39338
    V65
    ZINC000098209519    		 6 C21 H27 Cl N6 O2 InChI=1S/C21H27ClN6O2/c22
    -16-8-6-15(7-9-16)14-28(1
    7-4-2-1-3-5-17)21-25-19(1
    8(23)29)24-20(26-21)27-10
    -12-30-13-11-27/h6-9,17H,
    1-5,10-14H2,(H2,23,29);
    WEJFTJFUONLSMW-UHFFFAOYSA-N    		 Clc1ccc(cc1)CN(c2nc(nc(n2)C(=O)N)N3CCOCC
    3)C4CCCCC4; NC(=O)c1nc(nc(n1)N(Cc2ccc(Cl
    )cc2)C3CCCCC3)N4CCOCC4; c1cc(ccc1CN(c2nc
    (nc(n2)N3CCOCC3)C(=O)N)C4CCCCC4)Cl    		 4-[(4-chlorobenzyl)(cyclohexyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carboxamide
    39339
    V66
    ZINC000263620763    		 1 C30 H50 N6 O7 InChI=1S/C30H50N6O7/c1-30
    (2,3)43-29(41)34-22-14-16
    -26-36-35-25(42-26)12-8-5
    -9-17-31-24(38)15-13-21(1
    9-37)32-28(40)23(33-27(22
    )39)18-20-10-6-4-7-11-20/
    h20-23,37H,4-19H2,1-3H3,(
    H,31,38)(H,32,40)(H,33,39
    )(H,34,41)/t21-,22-,23-/m
    0/s1;
    MQJMFPBPVUONNJ-VABKMULXSA-N    		 CC(C)(C)OC(=O)N[C@H]1CCc2nnc(o2)CCCCCNC(
    =O)CC[C@H](NC(=O)[C@@H](NC1=O)CC3CCCCC3)
    CO; CC(C)(C)OC(=O)NC1CCc2nnc(o2)CCCCCNC(
    =O)CCC(NC(=O)C(NC1=O)CC3CCCCC3)CO; CC(C)
    (C)OC(=O)N[CH]1CCc2oc(CCCCCNC(=O)CC[CH](
    CO)NC(=O)[CH](CC3CCCCC3)NC1=O)nn2; O=C(O
    C(C)(C)C)NC2C(=O)NC(CC1CCCCC1)C(NC(CCC(N
    CCCCCc3nnc(CC2)o3)=O)CO)=O; CC(C)(C)OC(=
    O)N[C@H]1CCc2oc(CCCCCNC(=O)CC[C@@H](CO)N
    C(=O)[C@H](CC3CCCCC3)NC1=O)nn2    		 tert-butyl [(4S,7S,10S)-7-(cyclohexylmethyl)-10-(hydroxymethyl)-5,8,13-trioxo-23-oxa-6,9,14,21,22-pentaazabicyclo[18.2.1]tricosa-1(22),20-dien-4-yl]carbamate
    39340
    V67
    CHEMBL4867353    		 8 C15 H9 F2 N5 O3 InChI=1S/C15H9F2N5O3/c16-
    9-5-8(15(24)25)12(6-10(9)
    17)19-14(23)11-1-2-13(21-
    20-11)22-4-3-18-7-22/h1-7
    H,(H,19,23)(H,24,25);
    WEBVQIJGIZVRGA-UHFFFAOYSA-N    		 n1(cncc1)c2nnc(cc2)C(Nc3c(cc(c(c3)F)F)C(
    O)=O)=O; c1cc(nnc1C(=O)Nc2cc(c(cc2C(=O)O
    )F)F)n3ccnc3; OC(=O)c1cc(F)c(F)cc1NC(=O)
    c2ccc(nn2)n3ccnc3    		 4,5-difluoro-2-{[6-(1H-imidazol-1-yl)pyridazine-3-carbonyl]amino}benzoic acid
    39341
    V68
    ZINC000098209520    		 1 C26 H32 N6 O InChI=1S/C26H32N6O/c1-17(
    2)15-33-22-7-6-19-12-21(5
    -4-20(19)13-22)24-23-25(2
    7)28-16-29-26(23)32(30-24
    )14-18-8-10-31(3)11-9-18/
    h4-7,12-13,16-18H,8-11,14
    -15H2,1-3H3,(H2,27,28,29);
    GOKRPYKIPRDTFC-UHFFFAOYSA-N    		 n1c(c2c(nc1)n(nc2c4cc3ccc(OCC(C)C)cc3cc4
    )CC5CCN(C)CC5)N; CC(C)COc1ccc2cc(ccc2c1)
    c3nn(CC4CCN(C)CC4)c5ncnc(N)c35; CC(C)COc
    1ccc2cc(ccc2c1)c3c4c(ncnc4n(n3)CC5CCN(CC
    5)C)N    		 1-[(1-methylpiperidin-4-yl)methyl]-3-[6-(2-methylpropoxy)naphthalen-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine
    39342
    V69
    ZINC000584905710    		 1 C23 H43 N3 O5 InChI=1S/C23H43N3O5/c1-4-
    5-7-10-19-11-8-6-9-14-24-
    21(28)13-12-18(16-27)25-2
    2(29)20(15-17(2)3)26-23(3
    0)31-19/h17-20,27H,4-16H2
    ,1-3H3,(H,24,28)(H,25,29)
    (H,26,30)/t18-,19+,20-/m0
    /s1;
    RKQBXGIWUUASPA-ZCNNSNEGSA-N    		 CCCCCC1CCCCCNC(=O)CCC(NC(=O)C(NC(=O)O1)C
    C(C)C)CO; CCCCC[C@@H]1CCCCCNC(=O)CC[C@H]
    (NC(=O)[C@@H](NC(=O)O1)CC(C)C)CO; CCCCC[
    C@@H]1CCCCCNC(=O)CC[C@@H](CO)NC(=O)[C@H]
    (CC(C)C)NC(=O)O1; CCCCCC1CCCCCNC(CCC(NC(
    C(NC(O1)=O)CC(C)C)=O)CO)=O; CCCCC[CH]1CC
    CCCNC(=O)CC[CH](CO)NC(=O)[CH](CC(C)C)NC(
    =O)O1    		 (4S,7S,17R)-7-(hydroxymethyl)-4-(2-methylpropyl)-17-pentyl-1-oxa-3,6,11-triazacycloheptadecane-2,5,10-trione
    39343
    V6A    		 2 C17 H13 F6 N7 O InChI=1S/C17H13F6N7O/c18-
    16(19,20)11-5-10(6-12(7-1
    1)17(21,22)23)15-26-9-30(
    29-15)4-1-14(31)28-27-13-
    8-24-2-3-25-13/h2-3,5-9H,
    1,4H2,(H,25,27)(H,28,31);
    SRMSVLNNUIPUGA-UHFFFAOYSA-N    		 FC(F)(F)c1cc(cc(c1)C(F)(F)F)c2ncn(CCC(=O
    )NNc3cnccn3)n2; c1cnc(cn1)NNC(=O)CCn2cnc
    (n2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F; c3n(CC
    C(NNc1cnccn1)=O)nc(c2cc(cc(c2)C(F)(F)F)C
    (F)(F)F)n3    		 selinexor, bound form;
    3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-N'-(pyrazin-2-yl)propanehydrazide
    39344
    V6B
    CHEMBL4850857    		 4 C24 H30 Br2 N6 O3 InChI=1S/C24H30Br2N6O3/c1
    -15-11-20(26)16(12-19(15)
    25)13-28-23-29-14-18(21(3
    1-23)30-17-5-2-3-6-17)22(
    33)27-7-4-8-32-9-10-35-24
    (32)34/h11-12,14,17H,2-10
    ,13H2,1H3,(H,27,33)(H2,28
    ,29,30,31);
    BPLPIBNWDLPUKP-UHFFFAOYSA-N    		 Cc1cc(Br)c(CNc2ncc(C(=O)NCCCN3CCOC3=O)c(
    NC4CCCC4)n2)cc1Br; Cc1cc(c(cc1Br)CNc2ncc
    (c(n2)NC3CCCC3)C(=O)NCCCN4CCOC4=O)Br    		 2-[[2,5-bis(bromanyl)-4-methyl-phenyl]methylamino]-4-(cyclopentylamino)-N-[3-(2-oxidanylidene-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide
    39345
    V6C
    CHEMBL1725693
    ZINC000000411422    		 1 C8 H8 N4 O InChI=1S/C8H8N4O/c1-13-8-
    4-2-3-7(5-8)12-6-9-10-11-
    12/h2-6H,1H3;
    MDTADZVGCMQTQW-UHFFFAOYSA-N    		 COc1cccc(c1)n2cnnn2 1-(3-methoxyphenyl)-1,2,3,4-tetrazole
    39346
    V6D    		 1 C30 H43 N3 O4 S InChI=1S/C30H43N3O4S/c1-2
    1(14-15-33(5)6)10-11-23(3
    )17-27-19-28-32-26(20-38-
    28)13-12-25(31)18-30(35)3
    6-24(4)16-22(2)8-7-9-29(3
    4)37-27/h7-11,14,17,20,24
    -25,27H,12-13,15-16,18-19
    ,31H2,1-6H3/b9-7-,11-10+,
    21-14+,22-8+,23-17+/t24-,
    25+,27+/m0/s1;
    OKCOLQKYUABEJR-GFYARHHKSA-N    		 C1(=CC=CC(=O)OC(Cc2scc(CCC(N)CC(=O)OC(C1
    )C)n2)[C@H]=C(C)C=[C@H]C(C)=[C@H]CN(C)C)
    C; C[CH]1CC(=CC=CC(=O)O[CH](Cc2scc(CC[CH
    ](N)CC(=O)O1)n2)C=C(C)C=CC(C)=CCN(C)C)C;
    CC1CC(=CC=CC(=O)OC(Cc2nc(cs2)CCC(CC(=O)
    O1)N)C=C(C)C=CC(=CCN(C)C)C)C; C[C@H]1C\C
    (=C\C=C/C(=O)O[C@@H](Cc2scc(CC[C@@H](N)C
    C(=O)O1)n2)/C=C(C)/C=C/C(C)=C/CN(C)C)C;
    C[C@H]1C/C(=C/C=C\C(=O)O[C@@H](Cc2nc(cs2
    )CC[C@H](CC(=O)O1)N)/C=C(\C)/C=C/C(=C/CN
    (C)C)/C)/C    		 (3S,6Z,8E,11S,15R)-15-amino-3-[(1E,3E,5E)-7-(dimethylamino)-2,5-dimethylhepta-1,3,5-trien-1-yl]-9,11-dimethyl-4,12-dioxa-20-thia-21-azabicyclo[16.2.1]henicosa-1(21),6,8,18-tetraene-5,13-dione;
    des-methyl Pateamine A
    39347
    V6E    		 4 C24 H30 Cl2 N6 O2 InChI=1S/C24H30Cl2N6O2/c2
    5-19-9-8-16(13-20(19)26)1
    4-28-24-29-15-18(22(31-24
    )30-17-5-1-2-6-17)23(34)2
    7-10-4-12-32-11-3-7-21(32
    )33/h8-9,13,15,17H,1-7,10
    -12,14H2,(H,27,34)(H2,28,
    29,30,31);
    YQQNQEYAEXRCJS-UHFFFAOYSA-N    		 Clc1ccc(CNc2ncc(C(=O)NCCCN3CCCC3=O)c(NC4
    CCCC4)n2)cc1Cl; c1cc(c(cc1CNc2ncc(c(n2)N
    C3CCCC3)C(=O)NCCCN4CCCC4=O)Cl)Cl    		 4-(cyclopentylamino)-2-[(3,4-dichlorophenyl)methylamino]-N-[3-(2-oxidanylidenepyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide
    39348
    V6F
    CHEMBL3108877    		 4 C8 H14 N2 O3 InChI=1S/C8H14N2O3/c1-5(1
    1)10-4-6(12)3-7(10)8(13)9
    -2/h6-7,12H,3-4H2,1-2H3,(
    H,9,13)/t6-,7+/m1/s1;
    XAZYBLFYZNUKHD-RQJHMYQMSA-N    		 CC(=O)N1CC(CC1C(=O)NC)O; CC(=O)N1C[C@@H]
    (C[C@H]1C(=O)NC)O; CNC(=O)[CH]1C[CH](O)C
    N1C(C)=O; CNC(=O)[C@@H]1C[C@@H](O)CN1C(C
    )=O; O=C(N1C(C(=O)NC)CC(O)C1)C    		 (4R)-1-acetyl-4-hydroxy-N-methyl-L-prolinamide
    39349
    V6G
    CHEMBL4446782    		 2 C48 H48 F2 N10 O5 InChI=1S/C48H48F2N10O5/c1
    -25-18-32(19-26(2)40(25)4
    9)60-42(58-16-15-57(46(58
    )63)37-11-10-36-33(41(37)
    50)24-51-55(36)7)39-28(4)
    56(14-12-34(39)53-60)43(6
    1)38-21-31-20-29(30-13-17
    -64-47(5,6)23-30)8-9-35(3
    1)59(38)48(22-27(48)3)44-
    52-45(62)65-54-44/h8-11,1
    5-16,18-21,24,27-28,30H,1
    2-14,17,22-23H2,1-7H3,(H,
    52,54,62)/t27-,28-,30-,48
    -/m0/s1;
    USUWIEBBBWHKNI-KHIFEHGGSA-N    		 Cc1cc(cc(c1F)C)n2c(c3c(n2)CCN(C3C)C(=O)c
    4cc5cc(ccc5n4C6(CC6C)C7=NOC(=O)N7)C8CCOC
    (C8)(C)C)N9C=CN(C9=O)c1ccc2c(c1F)cnn2C;
    C[CH]1C[C]1(n2c(cc3cc(ccc23)[CH]4CCOC(C)
    (C)C4)C(=O)N5CCc6nn(c7cc(C)c(F)c(C)c7)c(
    N8C=CN(C8=O)c9ccc%10n(C)ncc%10c9F)c6[CH]
    5C)C%11=NOC(=O)N%11; C[C@H]1C[C@@]1(n2c(
    cc3cc(ccc23)[C@H]4CCOC(C)(C)C4)C(=O)N5CC
    c6nn(c7cc(C)c(F)c(C)c7)c(N8C=CN(C8=O)c9c
    cc%10n(C)ncc%10c9F)c6[C@@H]5C)C%11=NOC(=
    O)N%11; c23cc(C1CCOC(C)(C)C1)ccc2n(c(c3)
    C(N9CCc8c(c(N4C(N(C=C4)c5c(c6c(cc5)n(C)n
    c6)F)=O)n(c7cc(C)c(c(c7)C)F)n8)C9C)=O)C%
    11(C=%10NC(=O)ON=%10)CC%11C; Cc1cc(cc(c1
    F)C)n2c(c3c(n2)CCN([C@H]3C)C(=O)c4cc5cc(
    ccc5n4[C@]6(C[C@@H]6C)C7=NOC(=O)N7)[C@H]
    8CCOC(C8)(C)C)N9C=CN(C9=O)c1ccc2c(c1F)cn
    n2C    		 3-[(1S,2S)-1-(5-[(4S)-2,2-dimethyloxan-4-yl]-2-{(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methyl-1H-indazol-5-yl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]-4-methyl-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-indol-1-yl)-2-methylcyclopropyl]-1,2,4-oxadiazol-5(4H)-one
    39350
    V6H
    CHEMBL4856516    		 1 C24 H30 F2 N6 O2 InChI=1S/C24H30F2N6O2/c25
    -17-8-9-20(26)16(13-17)14
    -28-24-29-15-19(22(31-24)
    30-18-5-1-2-6-18)23(34)27
    -10-4-12-32-11-3-7-21(32)
    33/h8-9,13,15,18H,1-7,10-
    12,14H2,(H,27,34)(H2,28,2
    9,30,31);
    CGCYACANDHXNLI-UHFFFAOYSA-N    		 c1cc(c(cc1F)CNc2ncc(c(n2)NC3CCCC3)C(=O)N
    CCCN4CCCC4=O)F; Fc1ccc(F)c(CNc2ncc(C(=O)
    NCCCN3CCCC3=O)c(NC4CCCC4)n2)c1    		 2-[[2,5-bis(fluoranyl)phenyl]methylamino]-4-(cyclopentylamino)-N-[3-(2-oxidanylidenepyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide
    39351
    V6I
    ZINC000000029491    		 1 C7 H8 F N O2 S InChI=1S/C7H8FNO2S/c1-12(
    10,11)9-7-5-3-2-4-6(7)8/h
    2-5,9H,1H3;
    DJLCKPRURZWUOU-UHFFFAOYSA-N    		 C[S](=O)(=O)Nc1ccccc1F; O=S(C)(=O)Nc1ccc
    cc1F; CS(=O)(=O)Nc1ccccc1F    		 N-(2-fluorophenyl)methanesulfonamide
    39352
    V6K    		 1 C16 H19 N3 O3 InChI=1S/C16H19N3O3/c17-1
    2-14(11-13-1-3-15(20)4-2-
    13)16(21)18-5-6-19-7-9-22
    -10-8-19/h1-4,11,20H,5-10
    H2,(H,18,21)/b14-11+;
    FJCWZDJYNREWJS-SDNWHVSQSA-N    		 c1cc(ccc1C=C(C#N)C(=O)NCCN2CCOCC2)O; c1c
    c(ccc1/C=C(\C#N)/C(=O)NCCN2CCOCC2)O; Oc1
    ccc(cc1)\C=C(/C#N)C(=O)NCCN2CCOCC2; Oc1c
    cc(cc1)C=C(C#N)C(=O)NCCN2CCOCC2    		 (~{E})-2-cyano-3-(4-hydroxyphenyl)-~{N}-(2-morpholin-4-ylethyl)prop-2-enamide
    39353
    V6L
    ZINC000071112499    		 1 C10 H15 N3 O InChI=1S/C10H15N3O/c1-7-6
    -9(13-12-7)10(14)11-8-4-2
    -3-5-8/h6,8H,2-5H2,1H3,(H
    ,11,14)(H,12,13);
    VOPDIXWMEBTVAM-UHFFFAOYSA-N    		 Cc1cc([nH]n1)C(=O)NC2CCCC2 ~{N}-cyclopentyl-3-methyl-1~{H}-pyrazole-5-carboxamide
    39354
    V6M
    CHEMBL2314511
    ZINC000012650903    		 6 C16 H13 N O2 InChI=1S/C16H13NO2/c1-10-
    6-5-9-12-13(11-7-3-2-4-8-
    11)15(16(18)19)17-14(10)1
    2/h2-9,17H,1H3,(H,18,19);
    OSOLISRTJWBBIW-UHFFFAOYSA-N    		 Cc1cccc2c1[nH]c(C(O)=O)c2c3ccccc3; Cc1cc
    cc2c1[nH]c(c2c3ccccc3)C(=O)O; c2(c(c1ccc
    cc1)c3c(n2)c(ccc3)C)C(O)=O    		 7-methyl-3-phenyl-1H-indole-2-carboxylic acid
    39355
    V6N    		 1 C17 H19 N5 O2 InChI=1S/C17H19N5O2/c18-1
    1-15(9-13-1-2-14-12-20-21
    -16(14)10-13)17(23)19-3-4
    -22-5-7-24-8-6-22/h1-2,9-
    10,12H,3-8H2,(H,19,23)(H,
    20,21)/b15-9+;
    DCPLXQDYVXXNNX-OQLLNIDSSA-N    		 c1cc2c[nH]nc2cc1C=C(C#N)C(=O)NCCN3CCOCC3
    ; c1cc2c[nH]nc2cc1/C=C(\C#N)/C(=O)NCCN3C
    COCC3; O=C(NCCN1CCOCC1)C(=Cc2ccc3c[nH]nc
    3c2)C#N; O=C(NCCN1CCOCC1)C(=C/c2ccc3c[nH
    ]nc3c2)/C#N    		 (~{E})-2-cyano-3-(2~{H}-indazol-6-yl)-~{N}-(2-morpholin-4-ylethyl)prop-2-enamide
    39356
    V6P
    CHEMBL2163966
    ZINC000000261807    		 7 C12 H10 O2 InChI=1S/C12H10O2/c13-10-
    5-4-8-12(9-10)14-11-6-2-1
    -3-7-11/h1-9,13H;
    HBUCPZGYBSEEHF-UHFFFAOYSA-N    		 Oc1cccc(Oc2ccccc2)c1; c1ccc(cc1)Oc2cccc(
    c2)O; c1c(cccc1O)Oc2ccccc2    		 3-phenoxyphenol
    39357
    V6Q
    ZINC000000164573    		 1 C8 H11 N O InChI=1S/C8H11NO/c1-10-8-
    5-3-2-4-7(8)6-9/h2-5H,6,9
    H2,1H3;
    PXJACNDVRNAFHD-UHFFFAOYSA-N    		 COc1ccccc1CN (2-methoxyphenyl)methanamine
    39358
    V6R
    CHEMBL4917818
    ZINC000037507214    		 3 C12 H17 F N2 O InChI=1S/C12H17FN2O/c1-3-
    11(14)12(16)15(2)8-9-6-4-
    5-7-10(9)13/h4-7,11H,3,8,
    14H2,1-2H3/t11-/m0/s1;
    XGMLBICNMQKJQY-NSHDSACASA-N    		 CCC(C(=O)N(C)Cc1ccccc1F)N; CC[C@@H](C(=O
    )N(C)Cc1ccccc1F)N; CC[CH](N)C(=O)N(C)Cc1
    ccccc1F; CC[C@H](N)C(=O)N(C)Cc1ccccc1F;
    Fc1ccccc1CN(C)C(=O)C(N)CC    		 (2S)-2-amino-N-[(2-fluorophenyl)methyl]-N-methylbutanamide
    39359
    V6S
    ZINC000002527902    		 4 C13 H10 O4 InChI=1S/C13H10O4/c14-10-
    2-1-3-12(8-10)17-11-6-4-9
    (5-7-11)13(15)16/h1-8,14H
    ,(H,15,16);
    DEDKCEDXZJIDKZ-UHFFFAOYSA-N    		 OC(=O)c1ccc(Oc2cccc(O)c2)cc1; c1c(cc(cc1
    )Oc2ccc(cc2)C(O)=O)O; c1cc(cc(c1)Oc2ccc(
    cc2)C(=O)O)O    		 4-(3-hydroxyphenoxy)benzoic acid
    39360
    V6T    		 0 C22 H26 N3 O4 InChI=1S/C22H25N3O4/c1-14
    -23-18(11-15-12-19(28-5)2
    1(26)20(13-15)29-6)22(27)
    24(14)16-7-9-17(10-8-16)2
    5(2,3)4/h7-13H,1-6H3/p+1;
    SMSBZPALSUJZFM-UHFFFAOYSA-O    		 CC1=N/C(=C\c2cc(c(c(c2)OC)O)OC)/C(=O)N1c
    3ccc(cc3)[N+](C)(C)C; CC1=NC(=Cc2cc(c(c(
    c2)OC)O)OC)C(=O)N1c3ccc(cc3)[N+](C)(C)C;
    COc1cc(cc(OC)c1O)C=C2N=C(C)N(C2=O)c3ccc
    (cc3)[N+](C)(C)C; COc1cc(cc(OC)c1O)/C=C/
    2N=C(C)N(C/2=O)c3ccc(cc3)[N+](C)(C)C    		 DMHBI+;
    5-[(3,5-dimethoxy-4-oxidanyl-phenyl)methyl]-2-methyl-3-[4-(trimethyl-$l^{4}-azanyl)phenyl]-2~{H}-imidazol-4-one
    39361
    V6U
    CHEMBL5219530    		 1 C17 H16 Cl N5 O2 InChI=1S/C17H16ClN5O2/c1-
    23-9-11(7-10-5-3-4-6-12(1
    0)16(24)25-2)15(22-23)13-
    8-14(18)21-17(19)20-13/h3
    -6,8-9H,7H2,1-2H3,(H2,19,
    20,21);
    FIUGGTKIGCZJJN-UHFFFAOYSA-N    		 Cn1cc(c(n1)c2cc(nc(n2)N)Cl)Cc3ccccc3C(=O
    )OC; COC(=O)c1ccccc1Cc2cn(C)nc2c3cc(Cl)n
    c(N)n3    		 methyl 2-[[3-(2-azanyl-6-chloranyl-pyrimidin-4-yl)-1-methyl-pyrazol-4-yl]methyl]benzoate
    39362
    V6V
    ZINC000000521431    		 7 C10 H8 Br N O2 InChI=1S/C10H8BrNO2/c1-5-
    7-4-6(11)2-3-8(7)12-9(5)1
    0(13)14/h2-4,12H,1H3,(H,1
    3,14);
    YUMRTSLYUVLHQK-UHFFFAOYSA-N    		 Cc1c2cc(ccc2[nH]c1C(=O)O)Br; Cc2c1c(ccc(
    c1)Br)nc2C(O)=O; Cc1c([nH]c2ccc(Br)cc12)
    C(O)=O    		 5-bromo-3-methyl-1H-indole-2-carboxylic acid
    39363
    V6W    		 0 C13 H14 N2 O4 InChI=1S/C13H14N2O4/c14-1
    0(13(18)19)5-8-6-15(7-12(
    16)17)11-4-2-1-3-9(8)11/h
    1-4,6,10H,5,7,14H2,(H,16,
    17)(H,18,19)/t10-/m0/s1;
    NUIINCMATQEUSS-JTQLQIEISA-N    		 N[C@@H](Cc1cn(CC(O)=O)c2ccccc12)C(O)=O;
    N[CH](Cc1cn(CC(O)=O)c2ccccc12)C(O)=O; c1
    ccc2c(c1)c(cn2CC(=O)O)CC(C(=O)O)N; c1ccc
    2c(c1)c(cn2CC(=O)O)C[C@@H](C(=O)O)N    		 NE-Acetyl-L-tryptophan
    39364
    V6X    		 1 C21 H16 N4 O2 InChI=1S/C21H16N4O2/c1-13
    -11-15(27-21-17-6-10-26-1
    8(17)5-7-23-21)3-4-16(13)
    20-14(2)24-12-19-22-8-9-2
    5(19)20/h3-12H,1-2H3;
    HWAIAGZSWHOLLK-UHFFFAOYSA-N    		 Cc1cc(ccc1c2c(ncc3n2ccn3)C)Oc4c5ccoc5ccn
    4; Cc1cc(Oc2nccc3occc23)ccc1c4n5ccnc5cnc
    4C    		 4-[3-methyl-4-(6-methylimidazo[1,2-a]pyrazin-5-yl)phenoxy]furo[3,2-c]pyridine;
    PF-6142
    39365
    V6Y    		 5 C29 H21 N O6 InChI=1S/C29H21NO6/c31-28
    (32)19-11-13-21(14-12-19)
    36-23-8-3-5-18(15-23)17-3
    5-22-7-4-6-20(16-22)26-24
    -9-1-2-10-25(24)30-27(26)
    29(33)34/h1-16,30H,17H2,(
    H,31,32)(H,33,34);
    PSBGQCWQSZIAEZ-UHFFFAOYSA-N    		 c1ccc2c(c1)c(c([nH]2)C(=O)O)c3cccc(c3)OC
    c4cccc(c4)Oc5ccc(cc5)C(=O)O; c2cc1nc(C(=
    O)O)c(c1cc2)c3cc(ccc3)OCc4cccc(c4)Oc5ccc
    (cc5)C(O)=O; OC(=O)c1[nH]c2ccccc2c1c3ccc
    c(OCc4cccc(Oc5ccc(cc5)C(O)=O)c4)c3    		 3-(3-{[3-(4-carboxyphenoxy)phenyl]methoxy}phenyl)-1H-indole-2-carboxylic acid
    39366
    V6Z
    ZINC000000437252    		 3 C10 H10 Cl N O3 InChI=1S/C10H10ClNO3/c1-1
    5-9(13)6-12-10(14)7-4-2-3
    -5-8(7)11/h2-5H,6H2,1H3,(
    H,12,14);
    NVWHFQJYAXGYIN-UHFFFAOYSA-N    		 COC(=O)CNC(=O)c1ccccc1Cl; O=C(NCC(=O)OC)
    c1ccccc1Cl    		 methyl N-(2-chlorobenzoyl)glycinate
    39367
    V70    		 0 C38 H24 N6 Ru InChI=1S/C14H8N2.2C12H8N2
    .Ru/c15-13-11-7-3-1-5-9(1
    1)10-6-2-4-8-12(10)14(13)
    16;2*1-3-9-5-6-10-4-2-8-1
    4-12(10)11(9)13-7-1;/h1-8
    H;2*1-8H;/q-2;;;+4;
    SKXAWXSJDKGLCH-UHFFFAOYSA-N    		 [N-]1c2c([N-][Ru]134([n+]5cccc6ccc7ccc[n
    +]3c7c56)[n+]8cccc9ccc%10ccc[n+]4c%10c89
    )c%11ccccc%11c%12ccccc2%12; c1ccc2c(c1)c
    3ccccc3c4c2[N-][Ru]56([N-]4)([n+]7cccc8c
    7c9[n+]5cccc9cc8)[n+]1cccc2c1c1[n+]6cccc
    1cc2    		 ruthenium polypyridyl complex (delta enantiomer)
    39368
    V71
    ZINC000584905703    		 0 C12 H25 F N4 O5 InChI=1S/C12H25FN4O5/c13-
    6-5(2-14)21-12(7(17)9(6)1
    9)22-11-4(16)1-3(15)8(18)
    10(11)20/h3-12,18-20H,1-2
    ,14-17H2/t3-,4+,5-,6+,7-,
    8+,9+,10-,11-,12-/m1/s1;
    CRXNRBKQEXVRGM-RMDUJVAESA-N    		 NC[CH]1O[CH](O[CH]2[CH](N)C[CH](N)[CH](O
    )[CH]2O)[CH](N)[CH](O)[CH]1F; NC[C@H]1O[
    C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)
    [C@H]2O)[C@H](N)[C@@H](O)[C@H]1F; C1C(C(
    C(C(C1N)OC2C(C(C(C(O2)CN)F)O)N)O)O)N; C1
    [C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H
    ]2[C@@H]([C@H]([C@H]([C@H](O2)CN)F)O)N)O
    )O)N; C1(C(C(O)C(C(CN)O1)F)N)OC2C(C(O)C(
    N)CC2N)O    		 (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-4-fluoro-alpha-D-galactopyranoside;
    (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-4-fluoro-alpha-D-galactoside;
    (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-4-fluoro-D-galactoside;
    (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-4-fluoro-galactoside
    39369
    V72    		 1 C19 H24 N6 O2 InChI=1S/C19H24N6O2/c1-5-
    17(26)24(4)14-8-19(2,9-14
    )27-18-16-6-7-20-25(16)12
    -15(22-18)13-10-21-23(3)1
    1-13/h6-7,10-12,14H,5,8-9
    H2,1-4H3/t14-,19-;
    MOIIQKULMWBCCK-QUWSVYMGSA-N    		 CCC(=O)N(C)C1CC(C)(C1)Oc1nc(cn2nccc12)c1
    cn(C)nc1; CCC(=O)N(C)[C@H]1C[C@](C)(C1)O
    c2nc(cn3nccc23)c4cnn(C)c4; CCC(=O)N(C)C1
    CC(C1)(C)Oc2c3ccnn3cc(n2)c4cnn(c4)C; CCC
    (=O)N(C)[CH]1C[C](C)(C1)Oc2nc(cn3nccc23)
    c4cnn(C)c4    		 N-methyl-N-[(1S,3r)-3-methyl-3-{[(6M,8S)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy}cyclobutyl]propanamide
    39370
    V73
    ZINC000003064212    		 1 C11 H15 N O2 InChI=1S/C11H15NO2/c1-12(
    7-8-13)11(14)9-10-5-3-2-4
    -6-10/h2-6,13H,7-9H2,1H3;
    PWWHTAFTALYTRT-UHFFFAOYSA-N    		 O=C(Cc1ccccc1)N(C)CCO; CN(CCO)C(=O)Cc1cc
    ccc1    		 N-(2-hydroxyethyl)-N-methyl-2-phenylacetamide
    39371
    V74    		 2 C30 H23 N O6 InChI=1S/C30H23NO6/c32-29
    (33)21-11-13-23(14-12-21)
    37-24-8-4-6-20(16-24)18-3
    6-17-19-5-3-7-22(15-19)27
    -25-9-1-2-10-26(25)31-28(
    27)30(34)35/h1-16,31H,17-
    18H2,(H,32,33)(H,34,35);
    LURNKRQADJFMRR-UHFFFAOYSA-N    		 OC(=O)c1[nH]c2ccccc2c1c3cccc(COCc4cccc(O
    c5ccc(cc5)C(O)=O)c4)c3; c1cc(cc(c1)Oc2cc
    c(C(O)=O)cc2)COCc5cc(c4c3c(cccc3)nc4C(O)
    =O)ccc5; c1ccc2c(c1)c(c([nH]2)C(=O)O)c3c
    ccc(c3)COCc4cccc(c4)Oc5ccc(cc5)C(=O)O    		 3-[3-({[3-(4-carboxyphenoxy)phenyl]methoxy}methyl)phenyl]-1H-indole-2-carboxylic acid
    39372
    V75    		 6 C10 H14 O8 InChI=1S/C10H14O8/c1-4(11
    )17-6-3-16-9(10(14)15)7(1
    3)8(6)18-5(2)12/h6-9,13H,
    3H2,1-2H3,(H,14,15)/t6-,7
    -,8+,9-/m0/s1;
    PUWANSDFPUWGOX-MAUMQABQSA-N    		 CC(=O)O[C@H]1CO[C@@H]([C@@H](O)[C@@H]1OC
    (C)=O)C(O)=O; CC(=O)OC1COC(C(C1OC(=O)C)O
    )C(=O)O; CC(=O)O[C@H]1CO[C@@H]([C@H]([C@
    @H]1OC(=O)C)O)C(=O)O; CC(=O)O[CH]1CO[CH]
    ([CH](O)[CH]1OC(C)=O)C(O)=O    		 (2~{S},3~{S},4~{S},5~{S})-4,5-diacetyloxy-3-oxidanyl-oxane-2-carboxylic acid
    39373
    V77    		 2 C16 H23 Cl O3 InChI=1S/C16H23ClO3/c1-2-
    3-4-5-6-7-15(20-12-16(18)
    19)13-8-10-14(17)11-9-13/
    h8-11,15H,2-7,12H2,1H3,(H
    ,18,19)/t15-/m0/s1;
    AYARWYQDJCOTIK-HNNXBMFYSA-N    		 c1c(ccc(C(CCCCCCC)OCC(=O)O)c1)Cl; CCCCCC
    CC(c1ccc(cc1)Cl)OCC(=O)O; CCCCCCC[C@@H](
    c1ccc(cc1)Cl)OCC(=O)O; CCCCCCC[CH](OCC(O
    )=O)c1ccc(Cl)cc1; CCCCCCC[C@H](OCC(O)=O)
    c1ccc(Cl)cc1    		 {[(1S)-1-(4-chlorophenyl)octyl]oxy}acetic acid
    39374
    V78
    ZINC000263620300    		 4 C40 H55 N5 O6 S InChI=1S/C40H55N5O6S/c1-2
    7(2)33-35(46)41-21-8-7-10
    -28-11-13-29(14-12-28)24-
    40(50,37(48)42-33)20-9-22
    -45(44-36(47)34(39(3,4)5)
    43-38(49)51-6)25-30-15-17
    -31(18-16-30)32-19-23-52-
    26-32/h7-8,11-18,23,26-27
    ,32-34,50H,9-10,19-22,24-
    25H2,1-6H3,(H,41,46)(H,42
    ,48)(H,43,49)(H,44,47)/b8
    -7-/t32-,33+,34-,40-/m1/s
    1;
    CCIGJYBWBZXKTK-ZFOWIRSQSA-N    		 COC(=O)N[C@H](C(=O)NN(CCC[C@@]1(O)Cc2ccc
    (C\C=C/CNC(=O)[C@@H](NC1=O)C(C)C)cc2)Cc3
    ccc(cc3)[C@@H]4C[CH]=[S]=[CH]4)C(C)(C)C;
    CC(C)[C@H]1C(=O)NC/C=C\Cc2ccc(cc2)C[C@@
    ](C(=O)N1)(CCCN(Cc3ccc(cc3)[C@@H]4CC=S=C
    4)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O; COC(=
    O)N[CH](C(=O)NN(CCC[C]1(O)Cc2ccc(CC=CCNC
    (=O)[CH](NC1=O)C(C)C)cc2)Cc3ccc(cc3)[CH]
    4C[CH]=[S]=[CH]4)C(C)(C)C; CC(C)C1C(=O)N
    CC=CCc2ccc(cc2)CC(C(=O)N1)(CCCN(Cc3ccc(c
    c3)C4CC=S=C4)NC(=O)C(C(C)(C)C)NC(=O)OC)O    		 methyl N-[(2S)-1-[2-[[4-[(3S)-3,4-dihydrothiophen-3-yl]phenyl]methyl]-2-[3-[(3Z,8S,11R)-11-oxidanyl-7,10-bis(oxidanylidene)-8-propan-2-yl-6,9-diazabicyclo[11.2.2]heptadeca-1(16),3,13(17),14-tetraen-11-yl]propyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate
    39375
    V79    		 9 C34 H34 Cu N4 O6 InChI=1S/C34H36N4O6.Cu/c1
    -7-19-15(3)23-12-25-17(5)
    21(9-10-29(39)40)32(37-25
    )22(11-30(41)42)33-31(34(
    43)44)18(6)26(38-33)14-28
    -20(8-2)16(4)24(36-28)13-
    27(19)35-23;/h7,12-14,17,
    21H,1,8-11H2,2-6H3,(H5,35
    ,36,37,38,39,40,41,42,43,
    44);/q;+4/p-2/t17-,21+;/m
    0./s1;
    YJPOIBSDHKWDGX-CQVJSGDESA-L    		 CCC1=C(c2cc3c(c(c4n3[Cu]56[n+]2c1cc7n5c(
    c(c8[n+]6c(c4)C(C8CCC(=O)O)C)CC(=O)O)c(c
    7C)C(=O)O)C)C=C)C; CCC1=C(C)C2=Cc3n4c(C=
    C5[CH](C)[CH](CCC(O)=O)C6=[N+]5[Cu]47[N]
    8C(=CC1=[N+]27)C(=C(C(O)=O)C8=C6CC(O)=O)
    C)c(C)c3C=C; CCC1=C(C)C2=Cc3n4c(C=C5[C@@
    H](C)[C@@H](CCC(O)=O)C6=[N@+]5[Cu@@]47[N
    @]8C(=CC1=[N@@+]27)C(=C(C(O)=O)C8=C6CC(O
    )=O)C)c(C)c3C=C    		 copper;
    trisodium;
    18-(2-carboxylatoethyl)-20-(carboxylatomethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18-dihydroporphyrin-21,23-diide-2-carboxylate
    39376
    V7A
    CHEMBL2364632
    DB12035
    ZINC000072319783    		 0 C24 H29 N3 O8 InChI=1S/C24H29N3O8/c1-26
    (2)18-13-8-11-7-12-10(9-2
    7(3)35-4)5-6-14(28)16(12)
    19(29)15(11)21(31)24(13,3
    4)22(32)17(20(18)30)23(25
    )33/h5-6,11,13,18,28,30-3
    1,34H,7-9H2,1-4H3,(H2,25,
    33)/t11-,13-,18-,24-/m0/s
    1;
    PQJQFLNBMSCUSH-SBAJWEJLSA-N    		 CN(C)C1C2CC3Cc4c(ccc(c4C(=O)C3=C(C2(C(=O
    )C(=C1O)C(=O)N)O)O)O)CN(C)OC; CON(C)Cc1c
    cc(O)c2C(=O)C3=C(O)[C]4(O)[CH](C[CH]3Cc1
    2)[CH](N(C)C)C(=C(C(N)=O)C4=O)O; c1(ccc(
    O)c2c1CC3C(C2=O)=C(O)C4(C(C3)C(C(=C(C4=O
    )C(N)=O)O)N(C)C)O)CN(C)OC; CN(C)[C@H]1[C
    @@H]2C[C@@H]3Cc4c(ccc(c4C(=O)C3=C([C@@]2
    (C(=O)C(=C1O)C(=O)N)O)O)O)CN(C)OC; CON(C
    )Cc1ccc(O)c2C(=O)C3=C(O)[C@@]4(O)[C@@H](
    C[C@@H]3Cc12)[C@H](N(C)C)C(=C(C(N)=O)C4=
    O)O    		 Sarecycline
    39377
    V7B    		 19 C43 H80 O15 InChI=1S/C43H80O15/c1-29(
    2)21-17-13-9-5-7-11-15-19
    -23-34(46)53-27-31(55-35(
    47)24-20-16-12-8-6-10-14-
    18-22-30(3)4)28-54-42-40(
    52)38(50)41(33(26-45)57-4
    2)58-43-39(51)37(49)36(48
    )32(25-44)56-43/h29-33,36
    -45,48-52H,5-28H2,1-4H3/t
    31-,32-,33-,36-,37+,38-,3
    9-,40-,41-,42-,43-/m1/s1;
    FZSILUNLAKMVHD-KBRRZRKCSA-N    		 CC(C)CCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)C
    O)OC2C(C(C(C(O2)CO)O)O)O)O)O)OC(=O)CCCCC
    CCCCCC(C)C; CC(C)CCCCCCCCCCC(=O)OC[C@H](
    CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)
    O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)
    O)O)O)O)O)OC(=O)CCCCCCCCCCC(C)C; CC(C)CC
    CCCCCCCCC(=O)OC[CH](CO[CH]1O[CH](CO)[CH]
    (O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH
    ](O)[CH]1O)OC(=O)CCCCCCCCCCC(C)C; CC(C)C
    CCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO
    )[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](
    O)[C@H]2O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCC
    CCC(C)C    		 [(2~{S})-3-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-5-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]oxy-2-(12-methyltridecanoyloxy)propyl] 12-methyltridecanoate
    39378
    V7C
    ZINC000054157194    		 2 C11 H12 N2 O InChI=1S/C11H12N2O/c1-9(7
    -12)8-13-11(14)10-5-3-2-4
    -6-10/h2-6,9H,8H2,1H3,(H,
    13,14)/t9-/m0/s1;
    AWGRQXJTSPUZDZ-VIFPVBQESA-N    		 C[CH](CNC(=O)c1ccccc1)C#N; O=C(NCC(C)C#N
    )c1ccccc1; CC(CNC(=O)c1ccccc1)C#N; C[C@H
    ](CNC(=O)c1ccccc1)C#N    		 N-[(2R)-2-cyanopropyl]benzamide
    39379
    V7D    		 1 C16 H24 N3 O7 P InChI=1S/C16H24N3O7P/c1-2
    -12(14(22)19-10-13(20)21)
    26-27(9-8-16(17,18)15(23)
    24)25-11-6-4-3-5-7-11/h3-
    7,12H,2,8-10,17-18H2,1H3,
    (H,19,22)(H,20,21)(H,23,2
    4)/t12-,27-/m0/s1;
    TVQHRKKZDSLIPL-JWNZJDHWSA-N    		 OC(=O)C(N)(N)CCP(Oc1ccccc1)OC(CC)C(NCC(O
    )=O)=O; CC[CH](O[P](CCC(N)(N)C(O)=O)Oc1c
    cccc1)C(=O)NCC(O)=O; CCC(C(=O)NCC(=O)O)O
    P(CCC(C(=O)O)(N)N)Oc1ccccc1; CCC(C(=O)NC
    C(=O)O)O[P@@](CCC(C(=O)O)(N)N)Oc1ccccc1;
    CC[C@H](O[P@@](CCC(N)(N)C(O)=O)Oc1ccccc
    1)C(=O)NCC(O)=O    		 2,2-diamino-4-[(S)-({(2S)-1-[(carboxymethyl)amino]-1-oxobutan-2-yl}oxy)(hydroxy)phosphanyl]butanoic acid
    39380
    V7E    		 1 C20 H24 N10 O12 P2 InChI=1S/C20H24N10O12P2/c
    21-15-9-17(25-3-23-15)29(
    5-27-9)19-11(31)13-7(39-1
    9)1-37-43(33,34)42-14-8(2
    -38-44(35,36)41-13)40-20(
    12(14)32)30-6-28-10-16(22
    )24-4-26-18(10)30/h3-8,11
    -14,19-20,31-32H,1-2H2,(H
    ,33,34)(H,35,36)(H2,21,23
    ,25)(H2,22,24,26)/t7-,8-,
    11+,12+,13-,14-,19-,20-/m
    1/s1;
    PDXMFTWFFKBFIN-SVHUXIIHSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@H]([C@H]4[C@H
    ](O3)COP(=O)(O[C@@H]5[C@@H](COP(=O)(O4)O
    )O[C@H]([C@H]5O)n6cnc7c6ncnc7N)O)O)N; c1
    nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(OC5C(
    COP(=O)(O4)O)OC(C5O)n6cnc7c6ncnc7N)O)O)N
    ; Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](O)(=O
    )O[CH]5[CH](O)[CH](O[CH]5CO[P](O)(=O)O[C
    H]4[CH]3O)n6cnc7c(N)ncnc67; Nc1ncnc2n(cn
    c12)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]5[C
    @H](O)[C@@H](O[C@@H]5CO[P](O)(=O)O[C@H]4
    [C@@H]3O)n6cnc7c(N)ncnc67    		 3',3'-c-di-araAMP;
    (1S,6R,8R,9S,10S,15R,17R,18S)-8,17-bis(6-aminopurin-9-yl)-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^5-diphosphatricyclo[13.3.0.0^{6,10}]octadecane-9,18-diol
    39381
    V7F    		 0 C38 H24 N6 Ru InChI=1S/C14H8N2.2C12H8N2
    .Ru/c15-13-11-7-3-1-5-9(1
    1)10-6-2-4-8-12(10)14(13)
    16;2*1-3-9-5-6-10-4-2-8-1
    4-12(10)11(9)13-7-1;/h1-8
    H;2*1-8H;/q-2;;;+4;
    SKXAWXSJDKGLCH-UHFFFAOYSA-N    		 [N-]1c2c([N-][Ru]134([n+]5cccc6ccc7ccc[n
    +]3c7c56)[n+]8cccc9ccc%10ccc[n+]4c%10c89
    )c%11ccccc%11c%12ccccc2%12; c1ccc2c(c1)c
    3ccccc3c4c2[N-][Ru]56([N-]4)([n+]7cccc8c
    7c9[n+]5cccc9cc8)[n+]1cccc2c1c1[n+]6cccc
    1cc2    		 ruthenium polypyridyl complex (lambda enantiomer)
    39382
    V7G    		 5 C30 H35 N5 O5 S InChI=1S/C30H35N5O5S/c1-1
    6(2)13-22(34-29(39)23-15-
    18-19(32-23)8-6-9-24(18)4
    0-3)28(38)33-21(14-17-11-
    12-31-27(17)37)26(36)30-3
    5-20-7-4-5-10-25(20)41-30
    /h4-10,15-17,21-22,26,32,
    36H,11-14H2,1-3H3,(H,31,3
    7)(H,33,38)(H,34,39)/t17-
    ,21-,22-,26-/m0/s1;
    DHQWCSDZTRDSRP-XIBGDNMGSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)[C@@H](c2nc3ccccc3s2)O)NC(=O)c4cc5c([n
    H]4)cccc5OC; COc1cccc2[nH]c(cc12)C(=O)N[
    CH](CC(C)C)C(=O)N[CH](C[CH]3CCNC3=O)[CH]
    (O)c4sc5ccccc5n4; C(C(NC(=O)C(NC(c2cc1c(
    OC)cccc1n2)=O)CC(C)C)CC3CCNC3=O)(c5nc4c(
    cccc4)s5)O; CC(C)CC(C(=O)NC(CC1CCNC1=O)C
    (c2nc3ccccc3s2)O)NC(=O)c4cc5c([nH]4)cccc
    5OC; COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC
    (C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](
    O)c4sc5ccccc5n4    		 N-[(2S)-1-({(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide;
    GRL-024-20
    39383
    V7H
    ZINC000098209521    		 4 C28 H28 N2 O7 InChI=1S/C28H28N2O7/c31-2
    4(32)13-11-21-17-36-26-23
    (37-21)12-10-20(25(26)28(
    34)35)16-29-15-19-8-4-5-9
    -22(19)27(33)30-14-18-6-2
    -1-3-7-18/h1-10,12,21,29H
    ,11,13-17H2,(H,30,33)(H,3
    1,32)(H,34,35)/t21-/m0/s1;
    XIYPVINZCFCPIP-NRFANRHFSA-N    		 OC(=O)CC[CH]1COc2c(O1)ccc(CNCc3ccccc3C(=
    O)NCc4ccccc4)c2C(O)=O; c1ccc(cc1)CNC(=O)
    c2ccccc2CNCc3ccc4c(c3C(=O)O)OCC(O4)CCC(=
    O)O; O=C(O)c2c(ccc1OC(COc12)CCC(=O)O)CNC
    c4ccccc4C(=O)NCc3ccccc3; c1ccc(cc1)CNC(=
    O)c2ccccc2CNCc3ccc4c(c3C(=O)O)OC[C@@H](O
    4)CCC(=O)O; OC(=O)CC[C@H]1COc2c(O1)ccc(C
    NCc3ccccc3C(=O)NCc4ccccc4)c2C(O)=O    		 (2S)-2-(3-hydroxy-3-oxopropyl)-6-[[[2-[(phenylmethyl)carbamoyl]phenyl]methylamino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
    39384
    V7I    		 1 C20 H24 N6 O2 InChI=1S/C20H24N6O2/c1-4-
    18(27)25-8-6-14-17(25)9-2
    0(14,2)28-19-16-5-7-21-26
    (16)12-15(23-19)13-10-22-
    24(3)11-13/h5,7,10-12,14,
    17H,4,6,8-9H2,1-3H3/t14?,
    17-,20-/m0/s1;
    AJJZIJYLCBVMRU-DRWNPLCXSA-N    		 CCC(=O)N1CCC2C1CC2(C)Oc3c4ccnn4cc(n3)c5c
    nn(c5)C; CCC(=O)N1CC[CH]2[CH]1C[C]2(C)Oc
    3nc(cn4nccc34)c5cnn(C)c5; CCC(=O)N1CCC2C
    1CC2(C)Oc1nc(cn2nccc12)c1cn(C)nc1; CCC(=
    O)N1CC[C@@H]2[C@H]1C[C@]2(C)Oc3c4ccnn4cc
    (n3)c5cnn(c5)C; CCC(=O)N1CC[C@@H]2[C@H]1
    C[C@]2(C)Oc3nc(cn4nccc34)c5cnn(C)c5    		 1-[(1S,5S,6S)-6-methyl-6-{[(6M,8R)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy}-2-azabicyclo[3.2.0]heptan-2-yl]propan-1-one
    39385
    V7J    		 0 C6 H8 N2 O3 InChI=1S/C6H8N2O3/c7-4(9)
    3-8-5(10)1-2-6(8)11/h1-3H
    2,(H2,7,9);
    RLSJGKULBJWLEW-UHFFFAOYSA-N    		 C1CC(=O)N(C1=O)CC(=O)N; C(N)(CN1C(=O)CCC
    1=O)=O; NC(=O)CN1C(=O)CCC1=O    		 2-(2,5-dioxopyrrolidin-1-yl)acetamide
    39386
    V7K    		 1 C16 H18 N6 O9 S InChI=1S/C16H18N6O9S/c17-
    7(16(27)28)1-4-11(23)19-8
    (15(26)18-5-12(24)25)6-32
    -10-3-2-9(22(29)30)13-14(
    10)21-31-20-13/h2-3,7-8H,
    1,4-6,17H2,(H,18,26)(H,19
    ,23)(H,24,25)(H,27,28)/t7
    -,8-/m0/s1;
    DLEOMDYTCAPLNH-YUMQZZPRSA-N    		 c1cc(c2c(c1[N+](=O)[O-])non2)SC[C@@H](C(
    =O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N; c1c
    c(c2c(c1[N+](=O)[O-])non2)SCC(C(=O)NCC(=
    O)O)NC(=O)CCC(C(=O)O)N; N[CH](CCC(=O)N[C
    H](CSc1ccc(c2nonc12)[N+]([O-])=O)C(=O)NC
    C(O)=O)C(O)=O; N[C@@H](CCC(=O)N[C@@H](CS
    c1ccc(c2nonc12)[N+]([O-])=O)C(=O)NCC(O)=
    O)C(O)=O    		 (2~{S})-2-azanyl-5-[[(2~{R})-1-(2-hydroxy-2-oxoethylamino)-3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid
    39387
    V7L
    ZINC000019814208    		 1 C9 H13 N3 O InChI=1S/C9H13N3O/c1-10-7
    -9(13)12(2)8-5-3-4-6-11-8
    /h3-6,10H,7H2,1-2H3;
    NMGYUUWTXRESMX-UHFFFAOYSA-N    		 CN(C(=O)CNC)c1ccccn1; CNCC(=O)N(C)c1cccc
    n1    		 N,N~2~-dimethyl-N-(pyridin-2-yl)glycinamide
    39388
    V7M
    ZINC000002169281    		 0 C8 H9 F InChI=1S/C8H9F/c1-6-3-7(2
    )5-8(9)4-6/h3-5H,1-2H3;
    RCWIWNUVHNAUQC-UHFFFAOYSA-N    		 Cc1cc(cc(c1)F)C; Cc1cc(cc(c1)C)F; Cc1cc(
    C)cc(F)c1    		 1-fluoro-3,5-dimethylbenzene
    39389
    V7N    		 439 C41 H54 O4 InChI=1S/C41H54O4/c1-33(2
    0-12-21-35(3)22-13-23-36(
    4)24-14-28-38(6)40(43)44)
    18-10-11-19-34(2)25-15-29
    -39(32-42)30-16-26-37(5)2
    7-17-31-41(7,8)45-9/h10-1
    2,14-21,23-30,32H,13,22,3
    1H2,1-9H3,(H,43,44)/b11-1
    0+,20-12+,24-14+,25-15+,2
    7-17+,30-16+,33-18+,34-19
    +,35-21+,36-23+,37-26+,38
    -28+,39-29-;
    XLPMAXZHNMJTID-YBNWOPDJSA-N    		 C/C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(\C=C
    \C=C(/C)\C=C\CC(C)(C)OC)/C=O)\C)/CC/C=C(
    \C)/C=C/C=C(\C)/C(=O)O; COC(C)(C)C/C=C/C
    (C)=C/C=C/C(C=O)=C/C=C/C(C)=C/C=C/C=C(C)
    /C=C/C=C(C)/CC/C=C(C)/C=C/C=C(C)/C(O)=O;
    CC(=CC=CC(=CC=CC=C(C)C=CC=C(C=CC=C(C)C=
    CCC(C)(C)OC)C=O)C)CCC=C(C)C=CC=C(C)C(=O)
    O; COC(C)(C)CC=CC(C)=CC=CC(C=O)=CC=CC(C)
    =CC=CC=C(C)C=CC=C(C)CCC=C(C)C=CC=C(C)C(O
    )=O    		 (2~{E},4~{E},6~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{Z},24~{E},26~{E},28~{E})-23-methanoyl-31-methoxy-2,6,10,14,19,27,31-heptamethyl-dotriaconta-2,4,6,10,12,14,16,18,20,22,24,26,28-tridecaenoic acid
    39390
    V7O    		 10 O19 V7 InChI=1S/19O.7V;
    CTUXFMMCMPZRLK-UHFFFAOYSA-N    		 O=[V](=O)[O@@]([V](=O)(=O)=O)[V](=O)(=O)
    O[V](=O)(=O)O[V](=O)O([V](=O)=O)[V](=O)(
    =O)=O; O=[V]O[V](=O)(=O)O[V](=O)(=O)O[V]
    (=O)=O.O=[V](=O)O[V](=O)(=O)=O.O=[V](=O)
    =O; O=[V](=O)O([V](=O)O[V](=O)(=O)O[V](=
    O)(=O)O([V](=O)=O)[V](=O)(=O)=O)[V](=O)(
    =O)=O    		 META VANADATE
    39391
    V7P    		 0 C12 H11 F N2 O2 InChI=1S/C12H11FN2O2/c13-
    8-1-2-11-9(6-8)7(3-4-15-1
    1)5-10(14)12(16)17/h1-4,6
    ,10H,5,14H2,(H,16,17)/t10
    -/m0/s1;
    OZPFCLPKUBXWSH-JTQLQIEISA-N    		 N[C@@H](Cc1ccnc2ccc(F)cc12)C(O)=O; N[CH]
    (Cc1ccnc2ccc(F)cc12)C(O)=O; c1cc2c(cc1F)
    c(ccn2)C[C@@H](C(=O)O)N; c1cc2c(cc1F)c(c
    cn2)CC(C(=O)O)N; c2(F)ccc1c(c(ccn1)CC(C=
    O)N)c2    		 (2S)-2-amino-3-(6-fluoroquinolin-4-yl)propanal
    39392
    V7Q
    ZINC000002548455    		 6 C7 H7 N3 S InChI=1S/C7H7N3S/c8-4-5-2
    -1-3-6-7(5)10-11-9-6/h1-3
    H,4,8H2;
    HMEXAOROCQLCJX-UHFFFAOYSA-N    		 c1cc(c2c(c1)nsn2)CN; NCc1cccc2nsnc12 2,1,3-benzothiadiazol-4-ylmethanamine;
    Benzo[c][1,2,5]thiadiazol-4-ylmethanamine;
    2795209
    39393
    V7R    		 2 C12 H18 N2 O3 S InChI=1S/C12H18N2O3S/c13-
    9-1-7-12(8-2-9)18(16,17)1
    4-10-3-5-11(15)6-4-10/h1-
    2,7-8,10-11,14-15H,3-6,13
    H2/t10-,11-;
    VKVIEHIBAUUKCF-XYPYZODXSA-N    		 c1cc(ccc1N)S(=O)(=O)NC2CCC(CC2)O; Nc1ccc
    (cc1)[S](=O)(=O)N[CH]2CC[CH](O)CC2; Nc1c
    cc(cc1)[S](=O)(=O)N[C@@H]2CC[C@@H](O)CC2    		 4-azanyl-~{N}-(4-oxidanylcyclohexyl)benzenesulfonamide
    39394
    V7S
    ZINC000039220123    		 0 C10 H14 S2 InChI=1S/C10H14S2/c1-11-7
    -9-4-3-5-10(6-9)8-12-2/h3
    -6H,7-8H2,1-2H3;
    NKECAPVBRBLMHU-UHFFFAOYSA-N    		 CSCc1cccc(c1)CSC; CSCc1cccc(CSC)c1 1,3-bis[(methylsulfanyl)methyl]benzene
    39395
    V7T    		 1 C7 H16 N4 O2 InChI=1S/C7H16N4O2/c8-4-2
    -1-3-5(6(12)13)11-7(9)10/
    h5H,1-4,8H2,(H,12,13)(H4,
    9,10,11)/t5-/m1/s1;
    FCYNCKFWUCHGHB-RXMQYKEDSA-N    		 NCCCC[C@@H](NC(N)=N)C(O)=O; NCCCC[CH](NC
    (N)=N)C(O)=O; C(CCN)CC(C(=O)O)NC(=N)N; [
    H]/N=C(\N)/N[C@H](CCCCN)C(=O)O    		 (2R)-6-azanyl-2-carbamimidamido-hexanoic acid
    39396
    V7U    		 0 C6 H5 N3 O4 InChI=1S/C6H5N3O4/c7-5-2-
    1-4(8(10)11)3-6(5)9(12)13
    /h1-3H,7H2;
    LXQOQPGNCGEELI-UHFFFAOYSA-N    		 c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])N; N
    c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O    		 2,4-dinitroaniline
    39397
    V7V
    CHEMBL4162700    		 2 C14 H10 N4 O2 InChI=1S/C14H10N4O2/c19-1
    4(20)12-6-2-4-10(8-12)9-3
    -1-5-11(7-9)13-15-17-18-1
    6-13/h1-8H,(H,19,20)(H,15
    ,16,17,18);
    KEZGIRGXOUGLEM-UHFFFAOYSA-N    		 c1cc(cc(c1)c2[nH]nnn2)c3cccc(c3)C(=O)O;
    OC(=O)c1cccc(c1)c2cccc(c2)c3[nH]nnn3    		 3-[3-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]benzoic acid
    39398
    V7W
    ZINC000000054092    		 2 C8 H9 N O2 S2 InChI=1S/C8H9NO2S2/c10-8(
    11)5-4-13-7(9-5)6-2-1-3-1
    2-6/h1-3,5,7,9H,4H2,(H,10
    ,11)/t5-,7-/m0/s1;
    ZUDFHYZUQCNUJF-FSPLSTOPSA-N    		 OC(=O)[CH]1CS[CH](N1)c2sccc2; OC(=O)[C@@
    H]1CS[C@H](N1)c2sccc2; c1cc(sc1)C2NC(CS2
    )C(=O)O; c1cc(sc1)[C@H]2N[C@@H](CS2)C(=O
    )O    		 (2S,4R)-2-(thiophen-2-yl)thiazolidine-4-carboxylic acid
    39399
    V7X
    ZINC000034689287    		 1 C10 H15 N3 InChI=1S/C10H15N3/c11-8-9
    -4-3-5-12-10(9)13-6-1-2-7
    -13/h3-5H,1-2,6-8,11H2;
    VMMFMWFKCCKFII-UHFFFAOYSA-N    		 c1cc(c(nc1)N2CCCC2)CN; NCc1cccnc1N1CCCC1
    ; NCc1cccnc1N2CCCC2    		 1-[2-(pyrrolidin-1-yl)pyridin-3-yl]methanamine
    39400
    V7Y
    CHEMBL3984425
    DB16296
    ZINC000584906867    		 2 C30 H24 N8 O2 InChI=1S/C30H24N8O2/c1-19
    (34-29(39)26-27(31)35-37-
    15-7-14-32-28(26)37)24-16
    -22-9-6-8-21(13-12-20-17-
    33-36(2)18-20)25(22)30(40
    )38(24)23-10-4-3-5-11-23/
    h3-11,14-19H,1-2H3,(H2,31
    ,35)(H,34,39)/t19-/m0/s1;
    XUMALORDVCFWKV-IBGZPJMESA-N    		 C[C@@H](C1=Cc2cccc(c2C(=O)N1c3ccccc3)C#C
    c4cnn(c4)C)NC(=O)c5c(nn6c5nccc6)N; C[C@H
    ](NC(=O)c1c(N)nn2cccnc12)C3=Cc4cccc(C#Cc
    5cnn(C)c5)c4C(=O)N3c6ccccc6; Cn1cc(cn1)C
    #Cc6cccc2c6C(=O)N(C(=C2)C(C)NC(=O)c4c3nc
    ccn3nc4N)c5ccccc5; CC(C1=Cc2cccc(c2C(=O)
    N1c3ccccc3)C#Cc4cnn(c4)C)NC(=O)c5c(nn6c5
    nccc6)N; C[CH](NC(=O)c1c(N)nn2cccnc12)C3
    =Cc4cccc(C#Cc5cnn(C)c5)c4C(=O)N3c6ccccc6    		 2-amino-N-[(1S)-1-{8-[(1-methyl-1H-pyrazol-4-yl)ethynyl]-1-oxo-2-phenyl-1,2-dihydroisoquinolin-3-yl}ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
    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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