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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
    35201
    RU2    		 2 C H10 O6 Ru InChI=1S/CO.5H2O.Ru/c1-2;
    ;;;;;/h;5*1H2;/q+1;;;;;;+
    5;
    XGGVDGPXQXWURT-UHFFFAOYSA-N    		 C(#[O+])[Ru]([OH2+])([OH2+])([OH2+])([OH
    2+])[OH2+]; [OH2+][Ru]([OH2+])([OH2+])([
    OH2+])([OH2+])C#[O+]    		 pentakis(oxidaniumyl)-(oxidaniumylidynemethyl)ruthenium
    35202
    RU3    		 0 C2 H18 N8 O5 Ru2 InChI=1S/2CH2O2.8H2N.O.2R
    u/c2*2-1-3;;;;;;;;;;;/h2*
    1H,(H,2,3);8*1H2;;;/q;;8*
    -1;;2*+5/p-2;
    NJIATLYSFWLYKK-UHFFFAOYSA-L    		 N[Ru](O[Ru](N)(N)(N)(N)OC=O)(N)(N)(N)OC=
    O; C(=O)O[Ru](N)(N)(N)(N)O[Ru](N)(N)(N)(
    N)OC=O; N[Ru](N)(N)(N)(OC=O)O[Ru](N)(N)(
    N)(N)OC=O    		 ruthenium(6+) formate azanide tetraamino(formato-kappaO)oxidoruthenate(1-) (1/1/4/1)
    35203
    RU4
    CHEMBL1308561
    ZINC000001387541    		 3 C11 H11 N3 O2 S InChI=1S/C11H11N3O2S/c1-2
    -12-11(15)16-9-5-3-8(4-6-
    9)10-7-17-14-13-10/h3-7H,
    2H2,1H3,(H,12,15);
    VSHNRASUUBQGMG-UHFFFAOYSA-N    		 CCNC(=O)Oc1ccc(cc1)c2csnn2; N(C(Oc1ccc(c
    c1)c2nnsc2)=O)CC    		 4-(1,2,3-thiadiazol-4-yl)phenyl ethylcarbamate
    35204
    RU5
    CHEMBL179583
    ZINC000003815901    		 1 C20 H14 Cl N3 O2 InChI=1S/C20H14ClN3O2/c21
    -14-4-8-16(9-5-14)26-15-6
    -1-12(2-7-15)20-23-17-10-
    3-13(19(22)25)11-18(17)24
    -20/h1-11H,(H2,22,25)(H,2
    3,24);
    UXGJAOIJSROTTN-UHFFFAOYSA-N    		 Clc4ccc(Oc3ccc(c2nc1ccc(cc1n2)C(=O)N)cc3
    )cc4; c1cc(ccc1c2[nH]c3cc(ccc3n2)C(=O)N)
    Oc4ccc(cc4)Cl; NC(=O)c1ccc2nc([nH]c2c1)c
    3ccc(Oc4ccc(Cl)cc4)cc3    		 2-[4-(4-CHLOROPHENOXY)PHENYL]-1H-BENZIMIDAZOLE-6-CARBOXAMIDE
    35205
    RU6
    ZINC000263620720    		 0 C51 H81 N5 O13 InChI=1S/C51H81N5O13/c1-1
    5-38-51(10)43(56(48(61)69
    -51)22-17-16-21-55-27-36(
    53-28-55)35-19-18-20-52-2
    6-35)31(4)40(57)29(2)24-5
    0(9,63-14)45(68-47-41(58)
    37(54(11)12)23-30(3)64-47
    )32(5)42(33(6)46(60)66-38
    )67-39-25-49(8,62-13)44(5
    9)34(7)65-39/h18-20,26-34
    ,37-39,41-45,47,58-59H,15
    -17,21-25H2,1-14H3/t29-,3
    0-,31+,32+,33-,34+,37+,38
    -,39+,41-,42+,43-,44+,45-
    ,47+,49-,50-,51-/m1/s1;
    LSUFMKOMGWIEMZ-IBNZHXLDSA-N    		 O=C6OC(CC)C3(OC(=O)N(CCCCn1cc(nc1)c2cccn
    c2)C3C(C(=O)C(C)CC(OC)(C)C(OC4OC(C)CC(N(
    C)C)C4O)C(C(OC5OC(C(O)C(OC)(C5)C)C)C6C)C
    )C)C; CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)
    [C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](
    C(=O)O1)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)
    C)O)(C)OC)C)O[C@H]4[C@@H]([C@H](C[C@H](O
    4)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCn5cc
    (nc5)c6cccnc6)C; CC[C@H]1OC(=O)[C@H](C)[
    C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H]
    (C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[
    C@@H]([C@H]3O)N(C)C)[C@@](C)(C[C@@H](C)C
    (=O)[C@H](C)[C@H]4N(CCCCn5cnc(c5)c6cccnc
    6)C(=O)O[C@]14C)OC; CC[CH]1OC(=O)[CH](C)
    [CH](O[CH]2C[C](C)(OC)[CH](O)[CH](C)O2)[
    CH](C)[CH](O[CH]3O[CH](C)C[CH]([CH]3O)N(
    C)C)[C](C)(C[CH](C)C(=O)[CH](C)[CH]4N(CC
    CCn5cnc(c5)c6cccnc6)C(=O)O[C]14C)OC; CCC
    1C2(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC3C
    C(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)
    C)O)(C)OC)C)C)N(C(=O)O2)CCCCn5cc(nc5)c6c
    ccnc6)C    		 (3AS,4R,7R,8S,9S,10R,11R,13R,15R,15AR)-4-ETHYL-11-METHOXY-3A,7,9,11,13,15-HEXAMETHYL-2,6,14-TRIOXO-1-[4-(4-PYRIDIN-3-YL-1H-IMIDAZOL-1-YL)BUTYL]-10-{[3,4,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA-D-XYLO-HEXOPYRANOSYL]OXY}TETRADECAHYDRO-2H-OXACYCLOTETRADECINO[4,3-D][1,3]OXAZOL-8-YL 2,6-DIDEOXY-3-C-METHYL-3-O-METHYL-ALPHA-L-RIBO-HEXOPYRANOSIDE;
    (1R,2R,4R,6R,7R,8S,9S,10R,13R,14S)-7-[(2S,3R,4S,6R)-4-DIMETHYLAMINO-3-HYDROXY-6-METHYL-OXAN-2-YL]OXY-13-ETHYL-9-[(2R,4R,5S,6S)-5-HYDROXY-4-METHOXY-4,6-DIMETHYL-OXAN-2-YL]OXY-6-METHOXY-2,4,6,8,10,14-HEXAMETHYL-17-[4-(4-PYRIDIN-3-YLIMIDAZOL-1-YL)BUTYL]-12,15-DIOXA-17-AZABICYCLO[12.3.0]HEPTADECANE-3,11,16-TRIONE
    35206
    RU7    		 5 C10 H14 Cl2 Ru InChI=1S/C10H14.2ClH.Ru/c
    1-8(2)10-6-4-9(3)5-7-10;;
    ;/h4-8H,1-3H3;2*1H;/q;;;+
    2/p-2;
    UCXDWSTYBSBFFB-UHFFFAOYSA-L    		 CC(C)C|12=C3|[Ru]|4|5|6|1(Cl)(Cl)|C(=C2|
    4)C|5(=C3|6)C; CC(C)C12=[CH]3[Ru]1456([C
    H]2=[CH]4C5(=[CH]63)C)(Cl)Cl; Cl[Ru]6543
    2(Cl)C1=C6C5(=C4C3=C12C(C)C)C    		 PARA-CYMENE RUTHENIUM CHLORIDE
    35207
    RU8    		 5 C34 H26 I N7 O Ru InChI=1S/C14H10IN3O.2C10H
    8N2.Ru/c15-8-12(19)18-11-
    7-9-3-1-5-16-13(9)14-10(1
    1)4-2-6-17-14;2*1-3-7-11-
    9(5-1)10-6-2-4-8-12-10;/h
    1-7H,8H2,(H,18,19);2*1-8H
    ;/q;;;+2;
    IMVNBPJSKRZLRT-UHFFFAOYSA-N    		 ICC(=O)Nc1cc7c6c2c1cccn2[Ru+2]%105(n3ccc
    cc3c4ccccn45)(n6ccc7)n8ccccc8c9ccccn9%10
    ; [Ru++]|1|2|3(|n4ccccc4c5ccccn|15)(|n6c
    cccc6c7ccccn|27)|n8cccc9cc(NC(=O)CI)c%10
    cccn|3c%10c89; c1c2c3c4c(c1NC(=O)CI)C=CC
    =[N]4[Ru+2]56([N]3=CC=C2)([N]7=C(C=CC=C7
    )C8=[N]5C=CC=C8)[N]9=C(C=CC=C9)C1=CC=CC=
    [N]61    		 bis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)[2-iodo-N-(1,10-phenanthrolin-5-yl-kappa~2~N~1~,N~10~)acetamide]ruthenium(2+)
    35208
    RU9
    CHEMBL367263
    ZINC000013612095    		 1 C20 H15 N3 O3 InChI=1S/C20H15N3O3/c21-1
    9(25)13-6-9-17-18(10-13)2
    3-20(22-17)12-4-7-15(8-5-
    12)26-16-3-1-2-14(24)11-1
    6/h1-11,24H,(H2,21,25)(H,
    22,23);
    PMCFOCQQFLSWEU-UHFFFAOYSA-N    		 c1cc(cc(c1)Oc2ccc(cc2)c3[nH]c4cc(ccc4n3)
    C(=O)N)O; NC(=O)c1ccc2nc([nH]c2c1)c3ccc(
    Oc4cccc(O)c4)cc3; O=C(c3ccc4nc(c2ccc(Oc1
    cccc(O)c1)cc2)nc4c3)N    		 2-(4-(3-HYDROXYPHENOXY)PHENYL)-1H-BENZO[D]IMIDAZOLE-5-CARBOXAMIDE
    35209
    RUA    		 2 C32 H56 N6 Ru InChI=1S/C12H20N2.2C10H18
    N2.Ru/c1-9-3-5-13-11(7-9)
    12-8-10(2)4-6-14-12;2*1-3
    -7-11-9(5-1)10-6-2-4-8-12
    -10;/h3,10-12H,4-8H2,1-2H
    3;2*9-10H,1-8H2;/q3*-2;+6
    /t10-,11?,12?;2*9-,10?;/m
    011./s1;
    YAYKSGBDMCLSRX-YMKCNCASSA-N    		 C[CH]1CCN2[CH](C1)[CH]3CC(=CCN3[Ru]245(N
    6CCCC[CH]6[CH]7CCCCN47)N8CCCC[CH]8[CH]9C
    CCCN59)C; C[C@H]1CCN2[C@@H](C1)[C@@H]3CC
    (=CCN3[Ru]245(N6CCCC[C@@H]6[C@@H]7CCCCN4
    7)N8CCCC[C@@H]8[C@H]9CCCCN59)C; CC1CCN2C
    (C1)C3CC(=CCN3[Ru]245(N6CCCCC6C7N4CCCC7)
    N8CCCCC8C9N5CCCC9)C; N92C(C1N(CCC(C1)C)[
    Ru]258(N3CCCCC3C4N5CCCC4)N6CCCCC6C7N8CCC
    C7)CC(=CC9)C    		 (4'-METHYL-2,2'BIPYRIDINE)BIS(2,2'-BIPYRIDINE)
    35210
    RUB    		 70 C5 H12 O11 P2 InChI=1S/C5H12O11P2/c6-3(
    1-15-17(9,10)11)5(8)4(7)2
    -16-18(12,13)14/h3,5-6,8H
    ,1-2H2,(H2,9,10,11)(H2,12
    ,13,14)/t3-,5-/m1/s1;
    YAHZABJORDUQGO-NQXXGFSBSA-N    		 C([C@H]([C@H](C(=O)COP(=O)(O)O)O)O)OP(=O
    )(O)O; O[CH](CO[P](O)(O)=O)[CH](O)C(=O)C
    O[P](O)(O)=O; O=P(O)(O)OCC(O)C(O)C(=O)CO
    P(=O)(O)O; C(C(C(C(=O)COP(=O)(O)O)O)O)OP
    (=O)(O)O; O[C@H](CO[P](O)(O)=O)[C@@H](O)
    C(=O)CO[P](O)(O)=O    		 RIBULOSE-1,5-DIPHOSPHATE
    35211
    RUC    		 2 C6 H6 Ru InChI=1S/C6H6.Ru/c1-2-4-6
    -5-3-1;/h1-6H;;
    BFWXATGPNNYZKL-UHFFFAOYSA-N    		 [CH]12=[CH]3[Ru]1456[CH]2=[CH]4[CH]5=[CH
    ]63; [Ru].C1=CC=CC=C1    		 (eta6-benzene)ruthenium
    35212
    RUD    		 7 C16 H24 Cl2 N3 O2 P Ru InChI=1S/C10H12O2.C6H12N3
    P.2ClH.Ru/c1-8-2-4-9(5-3-
    8)6-7-10(11)12;1-7-2-9-3-
    8(1)5-10(4-7)6-9;;;/h2-5H
    ,6-7H2,1H3,(H,11,12);1-6H
    2;2*1H;/q;;;;+1/p-1;
    UZIJOIXYBLAWLW-UHFFFAOYSA-M    		 [Ru](P13CN2CN(C1)CN(C2)C3)(Cl)Cl.c1(C)cc
    c(cc1)CCC(=O)O; Cc1ccc(cc1)CCC(=O)O.C1N2
    CN3CN1C[P](C2)(C3)[Ru](Cl)Cl; Cc1ccc(CCC
    (O)=O)cc1.Cl[Ru]Cl.C2N3CN4CN2CP(C3)C4    		 [ethane6-3-(p-tolyl)propanoic acid]Ru(1,3,5-triaza-7-phosphaadamantane)Cl2
    35213
    RUE
    CHEMBL4216076    		 2 C18 H18 N2 O6 InChI=1S/C18H18N2O6/c21-1
    6(19-26)11-20(9-12-3-1-5-
    14(7-12)17(22)23)10-13-4-
    2-6-15(8-13)18(24)25/h1-8
    ,26H,9-11H2,(H,19,21)(H,2
    2,23)(H,24,25);
    KHSBLMDTVROJFV-UHFFFAOYSA-N    		 c1cc(cc(c1)C(=O)O)CN(Cc2cccc(c2)C(=O)O)C
    C(=O)NO; ONC(=O)CN(Cc1cccc(c1)C(O)=O)Cc2
    cccc(c2)C(O)=O    		 3-[[(3-Carboxyphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoic acid;
    3-[[(3-carboxyphenyl)methyl-[2-(oxidanylamino)-2-oxidanylidene-ethyl]amino]methyl]benzoic acid;
    MWT-S-270;
    CHEMBL4216076
    35214
    RUF
    CHEMBL1235760
    ZINC000004815853    		 4 C18 H21 Cl N6 O2 InChI=1S/C18H21ClN6O2/c1-
    22-15-14(16(26)23(2)18(22
    )27)25(11-12-5-3-4-6-13(1
    2)19)17(21-15)24-9-7-20-8
    -10-24/h3-6,20H,7-11H2,1-
    2H3;
    PDZWWGBRZISNRL-UHFFFAOYSA-N    		 Clc1ccccc1Cn2c(nc3c2C(=O)N(C(=O)N3C)C)N4
    CCNCC4; CN1C(=O)N(C)c2nc(N3CCNCC3)n(Cc4c
    cccc4Cl)c2C1=O; CN1c2c(n(c(n2)N3CCNCC3)C
    c4ccccc4Cl)C(=O)N(C1=O)C    		 7-(2-chlorobenzyl)-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydro-1H-purine-2,6-dione
    35215
    RUG
    CHEMBL602068
    ZINC000045368693    		 1 C9 H15 N3 O6 InChI=1S/C9H15N3O6/c13-2-
    4-1-12(11-10-4)9-8(17)7(1
    6)6(15)5(3-14)18-9/h1,5-9
    ,13-17H,2-3H2/t5-,6-,7+,8
    -,9-/m1/s1;
    BHGZOVXPACYZLI-SYHAXYEDSA-N    		 c1c(nnn1[C@H]2[C@@H]([C@H]([C@@H]([C@H](
    O2)CO)O)O)O)CO; OC[CH]1O[CH]([CH](O)[CH]
    (O)[CH]1O)n2cc(CO)nn2; OC[C@H]1O[C@H]([C
    @H](O)[C@@H](O)[C@@H]1O)n2cc(CO)nn2; n1n
    n(cc1CO)C2OC(C(O)C(O)C2O)CO; c1c(nnn1C2C
    (C(C(C(O2)CO)O)O)O)CO    		 1-beta-D-glucopyranosyl-4-(hydroxymethyl)-1H-1,2,3-triazole;
    1-beta-D-glucosyl-4-(hydroxymethyl)-1H-1,2,3-triazole;
    1-D-glucosyl-4-(hydroxymethyl)-1H-1,2,3-triazole;
    1-glucosyl-4-(hydroxymethyl)-1H-1,2,3-triazole
    35216
    RUH    		 0 C16 H22 Cl N2 Ru InChI=1S/C14H10.C2H6N2.Cl
    H.Ru/c1-2-6-12-10-14-8-4-
    3-7-13(14)9-11(12)5-1;3-1
    -2-4;;/h1-2H,5-6,9-10H2;3
    -4H,1-2H2;1H;/q;-2;;+3/p-
    1;
    GYWLGEANONYPCA-UHFFFAOYSA-M    		 C1C[N][Ru]23456([N]1)(C7=C2C38=C4(C5=C67
    )CC9=C(C8)CC=CC9)Cl; NCCN.Cl[Ru].C1C=CCC
    2=C1CC3=C(C2)C=CC=C3; [Ru]493215(C=68C1=
    C2C3=C4C5=6CC=7CC=CCC=7C8)(NCCN9)Cl    		 (ethane6-5,8,9,10-tetrahydroanthracene)Ru(II)(ethylene-diamine)Cl
    35217
    RUI    		 1 C18 H7 N2 O2 Ru InChI=1S/C12H7N2O.C5H.CO.
    Ru/c15-12-10-4-3-8-2-1-6-
    13-11(8)9(10)5-7-14-12;1-
    2-4-5-3-1;1-2;/h1-4,6-7H,
    (H,14,15);1H;;;
    KWEXAKARNWEITR-UHFFFAOYSA-N    		 c1cc2c3c4c1C=CC=[N]4[Ru]5678(C3=CNC2=O)(
    C9=C5[C]6C7=C89)C#O; [Ru]|1|2|3|45(|[C-]
    #[O+])(|C6C|1=C|2C|3=C|46)|n7cccc8ccc9c(
    =O)[nH]cc5c9c78    		 Cyclopentadienyl(carbon monoxide)(7-oxo-7,10-dihydro-1,8-phenanthrolin-10-yl-kappa~2~C~10~,N~1~)ruthenium
    35218
    RUJ
    ZINC000098209380    		 1 C7 H17 N2 O2 InChI=1S/C7H16N2O2/c1-8(9
    (2,3)4)6-5-7(10)11/h5-6H2
    ,1-4H3/p+1;
    NXHYIEABELXCMM-UHFFFAOYSA-O    		 O=C(O)CCN([N+](C)(C)C)C; CN(CCC(O)=O)[N+
    ](C)(C)C; CN(CCC(=O)O)[N+](C)(C)C    		 3-(1,1,1,2-TETRAMETHYLHYDRAZIN-1-IUM-2-YL)PROPANOATE
    35219
    RUL    		 0 C64 H44 N14 Ru2 InChI=1S/C24H12N6.4C10H8N
    2.2Ru/c1-5-13-17(25-9-1)1
    8-14(6-2-10-26-18)22-21(1
    3)29-23-15-7-3-11-27-19(1
    5)20-16(24(23)30-22)8-4-1
    2-28-20;4*1-3-7-11-9(5-1)
    10-6-2-4-8-12-10;;/h1-12H
    ;4*1-8H;;/q;;;;;2*+2;
    CUPZTUKKQZECGK-UHFFFAOYSA-N    		 C1=CC=[N]2C(=C1)C3=CC=CC=[N]3[Ru+2]245([
    N]6=C7C(=CC=C6)c8c(nc9c1c2c3c(c9n8)C=CC=
    [N]3[Ru+2]36([N]2=CC=C1)([N]1=C(C=CC=C1)
    C1=[N]3C=CC=C1)[N]1=C(C=CC=C1)C1=[N]6C=C
    C=C1)C1=CC=C[N]4=C17)[N]1=CC=CC=C1C1=CC=
    CC=[N]51; n1c%13c(nc4c1c2cccn%11c2c3n(cc
    cc34)[Ru+2]7%10%11(n5ccccc5c6ccccn67)n8c
    cccc8c9ccccn9%10)c%12cccn%21c%12c%14c%13
    cccn%14[Ru+2]%17%20%21(n%15ccccc%15c%16c
    cccn%16%17)n%18ccccc%18c%19ccccn%19%20;
    [Ru++]|1|2|3(|n4ccccc4c5ccccn|15)(|n6ccc
    cc6c7ccccn|27)|n8cccc9c8c%10n|3cccc%10c%
    11nc%12c%13cccn%14|[Ru++]|%15|%16(|n%17c
    cccc%17c%18ccccn|%15%18)(|n%19ccccc%19c%
    20ccccn|%16%20)|n%21cccc(c%21c%13%14)c%1
    2nc9%11    		 tetrakis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)(mu-tetrapyrido[3,2-a:2',3'-c:3'',2''-h:2''',3'''-j]phenazine-1kappa~2~N~4~,N~5~:2kappa~2~N~13~,N~14~)diruthenium(4+)
    35220
    RUM
    CHEMBL1235761
    ZINC000058638406    		 4 C17 H18 Br N5 O InChI=1S/C17H18BrN5O/c18-
    15-9-21-17(22-7-3-6-14(20
    )11-22)23(16(15)24)10-13-
    5-2-1-4-12(13)8-19/h1-2,4
    -5,9,14H,3,6-7,10-11,20H2
    /t14-/m1/s1;
    GGCILSXUAHLDMF-CQSZACIVSA-N    		 c1ccc(c(c1)CN2C(=O)C(=CN=C2N3CCCC(C3)N)B
    r)C#N; c1ccc(c(c1)CN2C(=O)C(=CN=C2N3CCC[
    C@H](C3)N)Br)C#N; N[CH]1CCCN(C1)C2=NC=C(
    Br)C(=O)N2Cc3ccccc3C#N; N[C@@H]1CCCN(C1)
    C2=NC=C(Br)C(=O)N2Cc3ccccc3C#N; N#Cc1ccc
    cc1CN3C(=O)C(Br)=CN=C3N2CC(N)CCC2    		 2-({2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-6-oxopyrimidin-1(6H)-yl}methyl)benzonitrile
    35221
    RUN
    CHEMBL326473    		 4 C38 H46 N4 O5 InChI=1S/C38H46N4O5/c1-25
    (2)34(42-38(46)47-24-29-1
    8-12-7-13-19-29)37(45)41-
    31(21-28-16-10-6-11-17-28
    )33(43)22-30(20-27-14-8-5
    -9-15-27)36-39-23-32(40-3
    6)35(44)26(3)4/h5-19,23,2
    5-26,30-31,33-34,43H,20-2
    2,24H2,1-4H3,(H,39,40)(H,
    41,45)(H,42,46)/t30-,31+,
    33+,34+/m1/s1;
    RQAVEWKEUKIFLD-LVPKLHHISA-N    		 CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]
    (Cc2ccccc2)[C@@H](O)C[C@@H](Cc3ccccc3)c4
    [nH]c(cn4)C(=O)C(C)C; O=C(OCc1ccccc1)NC(
    C(=O)NC(C(O)CC(c2ncc(n2)C(=O)C(C)C)Cc3cc
    ccc3)Cc4ccccc4)C(C)C; CC(C)C(C(=O)NC(Cc1
    ccccc1)C(CC(Cc2ccccc2)c3[nH]c(cn3)C(=O)C
    (C)C)O)NC(=O)OCc4ccccc4; CC(C)[C@@H](C(=
    O)N[C@@H](Cc1ccccc1)[C@H](C[C@@H](Cc2ccc
    cc2)c3[nH]c(cn3)C(=O)C(C)C)O)NC(=O)OCc4c
    cccc4; CC(C)[CH](NC(=O)OCc1ccccc1)C(=O)N
    [CH](Cc2ccccc2)[CH](O)C[CH](Cc3ccccc3)c4
    [nH]c(cn4)C(=O)C(C)C    		 2-[(1R,3S,4S)-1-BENZYL-4-[N-(BENZYLOXYCARBONYL)-L-VALYL]AMINO-3-PHENYLPENTYL]-4(5)-(2-METHYLPROPIONYL)IMIDAZOLE;
    SB206343
    35222
    RUO    		 0 O Ru3 InChI=1S/O.3Ru;
    VRRCAPVAMMGJAC-UHFFFAOYSA-N    		 O([Ru])([Ru])[Ru]; [Ru][O]([Ru])[Ru] oxo-centered triruthenium cluster
    35223
    RUP    		 1 C29 H37 N5 O2 InChI=1S/C29H37N5O2/c30-2
    6(31)24-8-4-7-20(14-24)15
    -25(27(35)32-10-9-19-5-2-
    1-3-6-19)33-28(36)34-29-1
    6-21-11-22(17-29)13-23(12
    -21)18-29/h1-8,14,21-23,2
    5H,9-13,15-18H2,(H3,30,31
    )(H,32,35)(H2,33,34,36)/t
    21-,22+,23-,25-,29-/m1/s1;
    QYKLXCYULDLMPX-ZEFMGYOLSA-N    		 c1ccc(cc1)CCNC(=O)C(Cc2cccc(c2)C(=N)N)NC
    (=O)NC34CC5CC(C3)CC(C5)C4; NC(=N)c1cccc(
    C[CH](NC(=O)NC23CC4CC(CC(C4)C2)C3)C(=O)N
    CCc5ccccc5)c1; NC(=N)c1cccc(C[C@@H](NC(=
    O)NC23CC4CC(CC(C4)C2)C3)C(=O)NCCc5ccccc5
    )c1; c1ccc(cc1)CCNC(=O)[C@@H](Cc2cccc(c2
    )C(=N)N)NC(=O)NC34CC5CC(C3)CC(C5)C4; O=C
    (NCCc1ccccc1)C(NC(=O)NC23CC4CC(C2)CC(C3)
    C4)Cc5cc(C(=[N@H])N)ccc5    		 (R)-2-(3-ADAMANTAN-1-YL-UREIDO)-3-(3-CARBAMIMIDOYL-PHENYL)-N-PHENETHYL-PROPIONAMIDE
    35224
    RUQ    		 1 Cu3 H S2 InChI=1S/3Cu.H2S.S/h;;;1H
    2;/q;;+1;;+1/p-1;
    GESPGIVOECOYJT-UHFFFAOYSA-M    		 S[Cu][S+]([Cu])[Cu] (dicuprio-$l^{3}-sulfanyl)-sulfanyl-copper
    35225
    RUR    		 3 C34 H36 N4 O4 Ru InChI=1S/C34H38N4O4.Ru/c1
    -7-21-17(3)25-13-26-19(5)
    23(9-11-33(39)40)31(37-26
    )16-32-24(10-12-34(41)42)
    20(6)28(38-32)15-30-22(8-
    2)18(4)27(36-30)14-29(21)
    35-25;/h13-16H,7-12H2,1-6
    H3,(H4,35,36,37,38,39,40,
    41,42);/q;+2/p-2/b25-13-,
    26-13-,27-14-,28-15-,29-1
    4-,30-15-,31-16-,32-16-;;
    UBGGULWHFXPIQZ-RGGAHWMASA-L    		 CCC1=C(C)C2=N3|[Ru]45|N6=C(C=c7n4c(=C2)c
    (C)c7CCC(O)=O)C(=C(C)C6=Cc8n5c(C=C13)c(C
    )c8CC)CCC(O)=O; CCc1c(c2n3c1C=C4C(=C(C5=
    [N]4[Ru]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(
    =O)O)C(=C(C7=C2)CC)C)CCC(=O)O)C)C; CCc1c
    (c2n3c1C=C4C(=C(C5=[N]4[Ru@@]36[N]7=C(C=
    C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)CC)
    C)CCC(=O)O)C)C; O=C(O)CCC1=C(C2=Cc7c(c(c
    6C=C8N3=C(C=C4C(=C(C5=CC1=N2[Ru]3(N45)n6
    7)CCC(=O)O)C)C(=C8CC)C)C)CC)C    		 [3,3'-(7,12-diethyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]ruthenium;
    MESOPORPHYRIN IX CONTAINING RU
    35226
    RUS    		 0 C9 H13 N2 O8 P Se InChI=1S/C9H13N2O8PSe/c12
    -5-1-2-11(9(21)10-5)8-7(1
    4)6(13)4(19-8)3-18-20(15,
    16)17/h1-2,4,6-8,13-14H,3
    H2,(H,10,12,21)(H2,15,16,
    17)/t4-,6-,7-,8-/m1/s1;
    OOOIYMZGLXSVKX-XVFCMESISA-N    		 C1=CN(C(=NC1=O)[SeH])[C@H]2[C@@H]([C@@H]
    ([C@H](O2)COP(=O)(O)O)O)O; O[C@H]1[C@@H]
    (O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=
    O)N=C2[SeH]; O=P(O)(O)OCC2OC(N1C(=NC(=O)
    C=C1)[SeH])C(O)C2O; C1=CN(C(=NC1=O)[SeH]
    )C2C(C(C(O2)COP(=O)(O)O)O)O; O[CH]1[CH](
    O)[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=O)N=C
    2[SeH]    		 1-(5-O-phosphono-beta-D-ribofuranosyl)-2-selanylpyrimidin-4(1H)-one
    35227
    RUT
    CHEMBL226335
    DB01698
    ZINC000004096846    		 4 C27 H30 O16 InChI=1S/C27H30O16/c1-8-1
    7(32)20(35)22(37)26(40-8)
    39-7-15-18(33)21(36)23(38
    )27(42-15)43-25-19(34)16-
    13(31)5-10(28)6-14(16)41-
    24(25)9-2-3-11(29)12(30)4
    -9/h2-6,8,15,17-18,20-23,
    26-33,35-38H,7H2,1H3/t8-,
    15+,17-,18+,20+,21-,22+,2
    3+,26+,27-/m0/s1;
    IKGXIBQEEMLURG-NVPNHPEKSA-N    		 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C
    @@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(
    Oc4cc(cc(c4C3=O)O)O)c5ccc(c(c5)O)O)O)O)O
    )O)O)O; C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](
    OC3=C(Oc4cc(O)cc(O)c4C3=O)c5ccc(O)c(O)c5
    )[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]
    (O)[C@H]1O; CC1C(C(C(C(O1)OCC2C(C(C(C(O2
    )OC3=C(Oc4cc(cc(c4C3=O)O)O)c5ccc(c(c5)O)
    O)O)O)O)O)O)O; C[CH]1O[CH](OC[CH]2O[CH](
    OC3=C(Oc4cc(O)cc(O)c4C3=O)c5ccc(O)c(O)c5
    )[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]
    1O; O=C3C(OC1OC(C(O)C(O)C1O)COC2OC(C)C(O
    )C(O)C2O)=C(Oc4cc(O)cc(O)c34)c5ccc(O)c(O
    )c5    		 RUTIN;
    2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4-OXO-4H-CHROMEN-3-YL 6-O-(6-DEOXY-ALPHA-L-MANNOPYRANOSYL)-BETA-D-GLUCOPYRANOSIDE
    35228
    RUU    		 14 C5 H10 O5 InChI=1S/C5H10O5/c6-2-5(9
    )4(8)3(7)1-10-5/h3-4,6-9H
    ,1-2H2/t3-,4-,5+/m0/s1;
    LQXVFWRQNMEDEE-VAYJURFESA-N    		 OC[C@@]1(O)OC[C@H](O)[C@@H]1O; OCC1(O)OC
    C(O)C1O; C1C(C(C(O1)(CO)O)O)O; OC[C]1(O)
    OC[CH](O)[CH]1O; C1[C@@H]([C@@H]([C@](O1
    )(CO)O)O)O    		 alpha-L-ribulofuranose;
    alpha-L-ribulose;
    L-ribulose;
    ribulose
    35229
    RUV
    ZINC000000030082    		 1 C11 H11 N5 O2 InChI=1S/C11H11N5O2/c1-8(
    17)14-10-4-2-9(3-5-10)11(
    18)15-16-6-12-13-7-16/h2-
    7H,1H3,(H,14,17)(H,15,18);
    AGTLIJXMGDFIBI-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(cc1)C(=O)Nn2cnnc2; N(C(C)=O
    )c1ccc(cc1)C(=O)Nn2cnnc2    		 4-(acetylamino)-N-(4H-1,2,4-triazol-4-yl)benzamide
    35230
    RUW    		 5 C20 H36 N6 O InChI=1S/C20H36N6O/c1-5-7
    -8-9-10-11-12-21-18-17-19
    (26(14-22-17)15(3)4)25-20
    (24-18)23-16(6-2)13-27/h1
    4-16,27H,5-13H2,1-4H3,(H2
    ,21,23,24,25)/t16-/m1/s1;
    PBCJJKFPGZLSLZ-MRXNPFEDSA-N    		 CCCCCCCCNc1nc(N[CH](CC)CO)nc2n(cnc12)C(C
    )C; CCCCCCCCNc1nc(N[C@H](CC)CO)nc2n(cnc1
    2)C(C)C; CCCCCCCCNc1c2c(nc(n1)N[C@H](CC)
    CO)n(cn2)C(C)C; CCCCCCCCNc1c2c(nc(n1)NC(
    CC)CO)n(cn2)C(C)C    		 (2~{R})-2-[[6-(octylamino)-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
    35231
    RUX    		 2 C29 H24 N4 O5 Ru InChI=1S/C14H11N4.C14H13O
    4.CO.Ru/c1-9-17-13-6-5-10
    (8-11(13)14(15)18-9)12-4-
    2-3-7-16-12;1-16-11-8-5-9
    -12(17-2)13(11)18-14(15)1
    0-6-3-4-7-10;1-2;/h2-4,6-
    8H,1H3,(H2,15,17,18);3-9H
    ,1-2H3;;;
    AOUPQUZYXKBCEC-UHFFFAOYSA-N    		 O=C(Oc1c(OC)cccc1OC)C2(C=CC=C2)[Ru]5([C-
    ]#[O+])n6c(c4cc3c(nc(nc3cc45)C)N)cccc6;
    COc1cccc(OC)c1OC(=O)C2([Ru]3(|[C-]#[O+])
    |n4ccccc4c5cc6c(N)nc(C)nc6cc35)C=CC=C2;
    Cc1nc2cc3c(cc2c(n1)N)C4=CC=CC=[N]4[Ru]3(
    [C-]#[O+])C5(C=CC=C5)C(=O)Oc6c(cccc6OC)O
    C    		 [4-amino-2-methyl-6-(pyridin-2-yl-kappaN)quinazolin-7-yl-kappaC~7~](carbonyl){1-[(2,6-dimethoxyphenoxy)carbonyl]cyclopenta-2,4-dien-1-yl}ruthenium
    35232
    RUY
    CHEMBL1330631
    ZINC000000322796    		 3 C7 H12 N4 O InChI=1S/C7H12N4O/c8-6-7(
    10-12-9-6)11-4-2-1-3-5-11
    /h1-5H2,(H2,8,9);
    RVSIGDHRHURXCQ-UHFFFAOYSA-N    		 C1CCN(CC1)c2c(non2)N; Nc1nonc1N2CCCCC2;
    N2(c1nonc1N)CCCCC2    		 4-(piperidin-1-yl)-1,2,5-oxadiazol-3-amine
    35233
    RUZ    		 1 C16 H23 N5 O9 S InChI=1S/C16H23N5O9S/c17-
    8-1-7(3-22)2-10-12(8)21(6
    -19-10)16-14(25)13(24)11(
    30-16)5-29-31(27,28)20-15
    (26)9(18)4-23/h1-2,6,9,11
    ,13-14,16,22-25H,3-5,17-1
    8H2,(H,20,26)/t9-,11+,13+
    ,14+,16+/m0/s1;
    YZMBOMBSTSCXHY-LMOQKQACSA-N    		 N[CH](CO)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([
    CH](O)[CH]1O)n2cnc3cc(CO)cc(N)c23; N[C@@
    H](CO)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C
    @H](O)[C@@H]1O)n2cnc3cc(CO)cc(N)c23; c1c
    (cc2c(c1N)n(cn2)[C@H]3[C@@H]([C@@H]([C@H
    ](O3)COS(=O)(=O)NC(=O)[C@H](CO)N)O)O)CO;
    c1c(cc2c(c1N)n(cn2)C3C(C(C(O3)COS(=O)(=
    O)NC(=O)C(CO)N)O)O)CO    		 [(2~{R},3~{S},4~{R},5~{R})-5-[7-azanyl-5-(hydroxymethyl)benzimidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]sulfamate;
    SerS7HMDDA
    35234
    RV0    		 1 C20 H18 Cl N3 O3 S InChI=1S/C20H18ClN3O3S/c1
    -2-20(12-23-28(26,27)18-8
    -7-14(21)9-16(18)20)19(25
    )24-17-11-22-10-13-5-3-4-
    6-15(13)17/h3-11,23H,2,12
    H2,1H3,(H,24,25)/t20-/m1/
    s1;
    MYVKMPCLLUQWHY-HXUWFJFHSA-N    		 CC[C]1(CN[S](=O)(=O)c2ccc(Cl)cc12)C(=O)N
    c3cncc4ccccc34; CC[C@]1(CN[S](=O)(=O)c2c
    cc(Cl)cc12)C(=O)Nc3cncc4ccccc34; CCC1(CN
    S(=O)(=O)c2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cc
    cc4; Clc1ccc2c(c1)C(CNS2(=O)=O)(CC)C(=O)
    Nc1cncc2ccccc21; CC[C@]1(CNS(=O)(=O)c2c1
    cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4    		 (4S)-6-chloro-4-ethyl-N-(isoquinolin-4-yl)-1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide
    35235
    RV1
    CHEMBL3414693    		 3 C10 H12 N2 O3 S InChI=1S/C10H12N2O3S/c11-
    8-3-5-9(6-4-8)16(14,15)12
    -10(13)7-1-2-7/h3-7H,1-2,
    11H2,(H,12,13);
    KTKSMAGLIAHVSM-UHFFFAOYSA-N    		 O=S(=O)(NC(=O)C1CC1)c2ccc(N)cc2; c1cc(cc
    c1N)S(=O)(=O)NC(=O)C2CC2; Nc1ccc(cc1)[S]
    (=O)(=O)NC(=O)C2CC2    		 N-[(4-aminophenyl)sulfonyl]cyclopropanecarboxamide
    35236
    RV2
    CHEMBL4210355    		 2 C19 H13 Cl N2 O5 InChI=1S/C19H13ClN2O5/c20
    -13-4-5-16(15(9-13)19(25)
    26)22-18(24)17(23)21-14-3
    -1-2-11(8-14)12-6-7-27-10
    -12/h1-10H,(H,21,23)(H,22
    ,24)(H,25,26);
    MSFCICRWSXXZFO-UHFFFAOYSA-N    		 OC(=O)c1cc(Cl)ccc1NC(=O)C(=O)Nc2cccc(c2)
    c3cocc3; c1cc(cc(c1)NC(=O)C(=O)Nc2ccc(cc
    2C(=O)O)Cl)c3ccoc3    		 5-Chloro-2-[[2-[3-(furan-3-yl)anilino]-2-oxoacetyl]amino]benzoic acid;
    5-chloranyl-2-[[2-[[3-(furan-3-yl)phenyl]amino]-2-oxidanylidene-ethanoyl]amino]benzoic acid;
    TM5484;
    CHEMBL4210355
    35237
    RV3    		 1 C18 H14 N4 O3 InChI=1S/C18H14N4O3/c23-1
    7(10-5-6-14-15(7-10)21-9-
    20-14)19-8-12-11-3-1-2-4-
    13(11)22-16(12)18(24)25/h
    1-7,9,22H,8H2,(H,19,23)(H
    ,20,21)(H,24,25);
    ZBKHDPZXZUDEDP-UHFFFAOYSA-N    		 c1ccc2c(c1)c(c([nH]2)C(=O)O)CNC(=O)c3ccc
    4c(c3)nc[nH]4; OC(=O)c1[nH]c2ccccc2c1CNC
    (=O)c3ccc4[nH]cnc4c3; O=C(O)c1[NH]c2cccc
    c2c1CNC(=O)c1ccc2[NH]cnc2c1    		 3-{[(1H-benzimidazole-5-carbonyl)amino]methyl}-1H-indole-2-carboxylic acid
    35238
    RV4
    ZINC000019633913    		 2 C13 H18 N2 O2 InChI=1S/C13H18N2O2/c1-11
    (16)14-13-4-2-12(3-5-13)1
    0-15-6-8-17-9-7-15/h2-5H,
    6-10H2,1H3,(H,14,16);
    KFRGDVNNAPFDCF-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(CN2CCOCC2)cc1; CC(=O)Nc1ccc
    (cc1)CN2CCOCC2; N(C(C)=O)c1ccc(cc1)CN2CC
    OCC2    		 N-{4-[(morpholin-4-yl)methyl]phenyl}acetamide
    35239
    RV5
    CHEMBL2325198
    ZINC000095581007    		 1 C14 H17 N5 O2 S InChI=1S/C14H17N5O2S/c20-
    13(19-6-2-1-3-7-19)9-15-1
    4(21)16-10-4-5-11-12(8-10
    )22-18-17-11/h4-5,8H,1-3,
    6-7,9H2,(H2,15,16,21);
    MYTRGTBDVGKKRO-UHFFFAOYSA-N    		 O=C(NCC(=O)N1CCCCC1)Nc2ccc3nnsc3c2; c1cc
    2c(cc1NC(=O)NCC(=O)N3CCCCC3)snn2    		 N-1,2,3-Benzothiadiazol-6-yl-N'-[2-oxo-2-(1-piperidinyl)ethyl]urea also called unc-2327;
    1-(1,2,3-benzothiadiazol-6-yl)-3-(2-oxidanylidene-2-piperidin-1-yl-ethyl)urea
    35240
    RV6
    CHEMBL518813
    ZINC000040393343    		 6 C23 H27 N7 O InChI=1S/C23H27N7O/c1-4-1
    7(13-31)27-23-28-21(20-22
    (29-23)30(14-25-20)15(2)3
    )26-18-10-8-16(9-11-18)19
    -7-5-6-12-24-19/h5-12,14-
    15,17,31H,4,13H2,1-3H3,(H
    2,26,27,28,29)/t17-/m1/s1;
    CWYPIRLIVVXCBY-QGZVFWFLSA-N    		 CC[C@H](CO)Nc1nc(Nc2ccc(cc2)c3ccccn3)c4n
    cn(C(C)C)c4n1; CCC(CO)Nc1nc(c2c(n1)n(cn2
    )C(C)C)Nc3ccc(cc3)c4ccccn4; CC[C@H](CO)N
    c1nc(c2c(n1)n(cn2)C(C)C)Nc3ccc(cc3)c4ccc
    cn4; CC[CH](CO)Nc1nc(Nc2ccc(cc2)c3ccccn3
    )c4ncn(C(C)C)c4n1    		 (2~{R})-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)amino]purin-2-yl]amino]butan-1-ol
    35241
    RV7    		 0 C6 H13 N O4 InChI=1S/C6H13NO4/c1-2-3(
    7)4(8)5(9)6(10)11-2/h2-6,
    8-10H,7H2,1H3/t2-,3-,4+,5
    -,6+/m1/s1;
    RJKBJEZZABBYBA-DVKNGEFBSA-N    		 C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1N; C[C@
    @H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)N;
    C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]
    1N; CC1C(C(C(C(O1)O)O)O)N; C1(OC(C(C(C1O
    )O)N)C)O    		 4-amino-4,6-dideoxy-alpha-D-glucopyranose
    35242
    RV8
    ZINC000003643619    		 1 C12 H15 N3 O6 InChI=1S/C12H15N3O6/c16-1
    0-13(1-7-4-19-7)11(17)15(
    3-9-6-21-9)12(18)14(10)2-
    8-5-20-8/h7-9H,1-6H2/t7-,
    8-,9-/m0/s1;
    OUPZKGBUJRBPGC-CIUDSAMLSA-N    		 C1[C@@H](O1)CN2C(=O)N(C(=O)N(C2=O)C[C@H]
    3CO3)C[C@H]4CO4; O=C1N(C[CH]2CO2)C(=O)N(
    C[CH]3CO3)C(=O)N1C[CH]4CO4; C1C(O1)CN2C(
    =O)N(C(=O)N(C2=O)CC3CO3)CC4CO4; O=C1N(C[
    C@H]2CO2)C(=O)N(C[C@H]3CO3)C(=O)N1C[C@H]
    4CO4    		 Triglycidyl isocyanurate;
    1,3,5-tris[[(2~{S})-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione
    35243
    RVA
    ZINC000095920818    		 4 C16 H12 O6 InChI=1S/C16H12O6/c17-14-
    11(15(18)19)7-4-8-12(14)2
    2-13(16(20)21)9-10-5-2-1-
    3-6-10/h1-9,17H,(H,18,19)
    (H,20,21)/b13-9-;
    GJZVTQNBNWGGSJ-LCYFTJDESA-N    		 OC(=O)C(Oc1cccc(C(O)=O)c1O)=Cc2ccccc2; c
    1ccc(cc1)/C=C(/C(=O)O)\Oc2cccc(c2O)C(=O)
    O; c1ccc(cc1)C=C(C(=O)O)Oc2cccc(c2O)C(=O
    )O; OC(=O)C(/Oc1cccc(C(O)=O)c1O)=C/c2ccc
    cc2; O=C(O)c2cccc(O/C(C(=O)O)=C\c1ccccc1
    )c2O    		 3-{[(Z)-1-carboxy-2-phenylethenyl]oxy}-2-hydroxybenzoic acid
    35244
    RVB
    ZINC000095920990    		 4 C13 H14 O6 InChI=1S/C13H14O6/c1-7(2)
    6-10(13(17)18)19-9-5-3-4-
    8(11(9)14)12(15)16/h3-7,1
    4H,1-2H3,(H,15,16)(H,17,1
    8)/b10-6-;
    JVNCGLFIPFSTSG-POHAHGRESA-N    		 CC(C)C=C(Oc1cccc(C(O)=O)c1O)C(O)=O; CC(C
    )\C=C(/Oc1cccc(C(O)=O)c1O)C(O)=O; O=C(O)
    c1cccc(O/C(C(=O)O)=C\C(C)C)c1O; CC(C)C=C
    (C(=O)O)Oc1cccc(c1O)C(=O)O; CC(C)/C=C(/C
    (=O)O)\Oc1cccc(c1O)C(=O)O    		 3-{[(1Z)-1-carboxy-3-methylbut-1-en-1-yl]oxy}-2-hydroxybenzoic acid
    35245
    RVC
    ZINC000095920672    		 4 C13 H12 O6 InChI=1S/C13H12O6/c14-11-
    8(12(15)16)2-1-3-9(11)19-
    10(13(17)18)6-7-4-5-7/h1-
    3,6-7,14H,4-5H2,(H,15,16)
    (H,17,18)/b10-6-;
    RBBOJHGNWUPRCK-POHAHGRESA-N    		 c1cc(c(c(c1)O/C(=C\C2CC2)/C(=O)O)O)C(=O)
    O; OC(=O)C(/Oc1cccc(C(O)=O)c1O)=C/C2CC2;
    c1cc(c(c(c1)OC(=CC2CC2)C(=O)O)O)C(=O)O;
    OC(=O)C(Oc1cccc(C(O)=O)c1O)=CC2CC2; O=C
    (O)c2c(O)c(O\C(=C/C1CC1)C(=O)O)ccc2    		 3-{[(Z)-1-carboxy-2-cyclopropylethenyl]oxy}-2-hydroxybenzoic acid
    35246
    RVD
    ZINC000095921036    		 4 C12 H12 O6 InChI=1S/C12H12O6/c1-2-4-
    9(12(16)17)18-8-6-3-5-7(1
    0(8)13)11(14)15/h3-6,13H,
    2H2,1H3,(H,14,15)(H,16,17
    )/b9-4-;
    NMNSLXCRMLAOLT-WTKPLQERSA-N    		 CC/C=C(/C(=O)O)\Oc1cccc(c1O)C(=O)O; CCC=
    C(Oc1cccc(C(O)=O)c1O)C(O)=O; CCC=C(C(=O)
    O)Oc1cccc(c1O)C(=O)O; O=C(O)c1cccc(O/C(C
    (=O)O)=C\CC)c1O; CC\C=C(/Oc1cccc(C(O)=O)
    c1O)C(O)=O    		 3-{[(1Z)-1-carboxybut-1-en-1-yl]oxy}-2-hydroxybenzoic acid
    35247
    RVE
    ZINC000087613188    		 2 C10 H8 O6 InChI=1S/C10H8O6/c1-5(9(1
    2)13)16-7-4-2-3-6(8(7)11)
    10(14)15/h2-4,11H,1H2,(H,
    12,13)(H,14,15);
    RFJWXQPFGYFIBS-UHFFFAOYSA-N    		 O=C(O)c1cccc(O/C(C(=O)O)=C)c1O; C=C(C(=O
    )O)Oc1cccc(c1O)C(=O)O; OC(=O)C(=C)Oc1ccc
    c(C(O)=O)c1O    		 3-[(1-carboxyethenyl)oxy]-2-hydroxybenzoic acid
    35248
    RVF    		 1 C18 H14 N4 O4 InChI=1S/C18H14N4O4/c23-1
    6(9-5-6-13-14(7-9)22-18(2
    6)21-13)19-8-11-10-3-1-2-
    4-12(10)20-15(11)17(24)25
    /h1-7,20H,8H2,(H,19,23)(H
    ,24,25)(H2,21,22,26);
    XGVGMKBKRWQGTN-UHFFFAOYSA-N    		 c1ccc2c(c1)c(c([nH]2)C(=O)O)CNC(=O)c3ccc
    4c(c3)nc([nH]4)O; OC(=O)c1[nH]c2ccccc2c1
    CNC(=O)c3ccc4[nH]c(O)nc4c3; O=C(O)c1[NH]
    c2ccccc2c1CNC(=O)c1cc2nc(O)[NH]c2cc1    		 3-{[(2-hydroxy-1H-benzimidazole-5-carbonyl)amino]methyl}-1H-indole-2-carboxylic acid
    35249
    RVG    		 0 C8 H16 O5 InChI=1S/C8H16O5/c1-4-5(9
    )6(11-2)7(12-3)8(10)13-4/
    h4-10H,1-3H3/t4-,5-,6+,7-
    ,8-/m1/s1;
    SXWBIRCAXZNEGK-JAJWTYFOSA-N    		 OC1C(OC)C(OC)C(OC1C)O; CC1C(C(C(C(O1)O)O
    C)OC)O; CO[CH]1[CH](O)O[CH](C)[CH](O)[CH
    ]1OC; CO[C@H]1[C@H](O)O[C@H](C)[C@@H](O)
    [C@@H]1OC; C[C@@H]1[C@H]([C@@H]([C@H]([C
    @@H](O1)O)OC)OC)O    		 6-deoxy-2,3-di-O-methyl-beta-D-glucopyranose
    35250
    RVH
    ZINC000036579810    		 6 C18 H16 N4 O2 InChI=1S/C18H16N4O2/c1-11
    (22-10-12-6-2-3-7-13(12)1
    7(22)24)16(23)21-18-19-14
    -8-4-5-9-15(14)20-18/h2-9
    ,11H,10H2,1H3,(H2,19,20,2
    1,23)/t11-/m1/s1;
    PWSSISUOJZBZFT-LLVKDONJSA-N    		 C[CH](N1Cc2ccccc2C1=O)C(=O)Nc3[nH]c4cccc
    c4n3; CC(C(=O)Nc1[nH]c2ccccc2n1)N3Cc4ccc
    cc4C3=O; C[C@@H](N1Cc2ccccc2C1=O)C(=O)Nc
    3[nH]c4ccccc4n3; C[C@H](C(=O)Nc1[nH]c2cc
    ccc2n1)N3Cc4ccccc4C3=O    		 (2~{R})-~{N}-(1~{H}-benzimidazol-2-yl)-2-(3-oxidanylidene-1~{H}-isoindol-2-yl)propanamide
    35251
    RVI
    ZINC000072177973    		 1 C29 H37 N3 O InChI=1S/C29H37N3O/c1-3-9
    -23(29(33)31-19-21-11-5-4
    -6-12-21)17-25-18-24-16-2
    2(14-15-27(24)32-28(25)30
    )26-13-8-7-10-20(26)2/h7-
    8,10,13-16,18,21,23H,3-6,
    9,11-12,17,19H2,1-2H3,(H2
    ,30,32)(H,31,33)/t23-/m1/
    s1;
    KSRGIPYZQZCBMH-HSZRJFAPSA-N    		 CCC[CH](Cc1cc2cc(ccc2nc1N)c3ccccc3C)C(=O
    )NCC4CCCCC4; CCC[C@H](Cc1cc2cc(ccc2nc1N)
    c3ccccc3C)C(=O)NCC4CCCCC4; O=C(NCC1CCCCC
    1)C(CCC)Cc2cc3cc(ccc3nc2N)c4ccccc4C; CCC
    C(Cc1cc2cc(ccc2nc1N)c3ccccc3C)C(=O)NCC4C
    CCCC4    		 (2R)-2-{[2-amino-6-(2-methylphenyl)quinolin-3-yl]methyl}-N-(cyclohexylmethyl)pentanamide;
    2-((2-Amino-6-o-tolylquinolin-3-yl)methyl)-N-(cyclohexylmethyl)pentanamide
    35252
    RVJ    		 0 C3 H10 N4 O2 InChI=1S/C3H10N4O2/c4-2(3
    (8)9)1-6-7-5/h2,6-7H,1,4-
    5H2,(H,8,9)/t2-/m0/s1;
    CPNWKFOHPKABKD-REOHCLBHSA-N    		 NC(CNNN)C(=O)O; C(C(C(=O)O)N)NNN; NNNC[C
    @H](N)C(O)=O; C([C@@H](C(=O)O)N)NNN; NNN
    C[CH](N)C(O)=O    		 3-triazan-1-yl-L-alanine
    35253
    RVK    		 3 C16 H25 N5 O14 P2 InChI=1S/C16H25N5O14P2/c1
    -30-16-12(25)10(23)7(34-1
    6)3-32-37(28,29)35-36(26,
    27)31-2-6-9(22)11(24)15(3
    3-6)21-5-20-8-13(17)18-4-
    19-14(8)21/h4-7,9-12,15-1
    6,22-25H,2-3H2,1H3,(H,26,
    27)(H,28,29)(H2,17,18,19)
    /t6-,7-,9-,10-,11-,12-,15
    -,16+/m1/s1;
    XNNSDOSOBTWHPT-DBXCYWGHSA-N    		 CO[C@@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)(
    O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O
    2)n3cnc4c3ncnc4N)O)O)O)O; CO[CH]1O[CH](C
    O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](
    O)[CH]2O)n3cnc4c(N)ncnc34)[CH](O)[CH]1O;
    CO[C@H]1O[C@H](CO[P](O)(=O)O[P](O)(=O)O
    C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N
    )ncnc34)[C@@H](O)[C@H]1O; COC1C(C(C(O1)C
    OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3n
    cnc4N)O)O)O)O    		 Adenosine 5'-diphosphoric acid beta-[(3beta,4beta-dihydroxy-5beta-methoxytetrahydrofuran-2alpha-yl)methyl] estere;
    [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{S})-5-methoxy-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate;
    [[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl hydrogen phosphate;
    J3.653.949F;
    alpha-1''-O-methyl-ADP ribose
    35254
    RVL    		 2 C24 H21 Cl N4 O3 InChI=1S/C24H21ClN4O3/c1-
    26-23(32)24(8-9-24)29-13-
    19(18-10-15(25)6-7-17(18)
    22(29)31)21(30)28-20-12-2
    7-11-14-4-2-3-5-16(14)20/
    h2-7,10-12,19H,8-9,13H2,1
    H3,(H,26,32)(H,28,30)/t19
    -/m1/s1;
    IDFXYIJLVZRFSF-LJQANCHMSA-N    		 CNC(=O)C1(CC1)N2C[C@@H](C(=O)Nc3cncc4ccc
    cc34)c5cc(Cl)ccc5C2=O; CNC(=O)C1(CC1)N2C
    C(c3cc(ccc3C2=O)Cl)C(=O)Nc4cncc5c4cccc5;
    CNC(=O)C1(CC1)N2C[C@H](c3cc(ccc3C2=O)Cl
    )C(=O)Nc4cncc5c4cccc5; CNC(=O)C1(CC1)N1C
    C(c2cc(Cl)ccc2C1=O)C(=O)Nc1cncc2ccccc21;
    CNC(=O)C1(CC1)N2C[CH](C(=O)Nc3cncc4cccc
    c34)c5cc(Cl)ccc5C2=O    		 (4S)-6-chloro-N-(isoquinolin-4-yl)-2-[1-(methylcarbamoyl)cyclopropyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
    35255
    RVM    		 0 C8 H16 O4 InChI=1S/C8H16O4/c1-5-4-6
    (10-2)7(11-3)8(9)12-5/h5-
    9H,4H2,1-3H3/t5-,6+,7-,8+
    /m1/s1;
    MRHDSSSOHRLNIT-CWKFCGSDSA-N    		 CO[C@H]1C[C@@H](C)O[C@H](O)[C@@H]1OC; CC
    1CC(C(C(O1)O)OC)OC; C1C(OC)C(OC)C(OC1C)O
    ; C[C@@H]1C[C@@H]([C@H]([C@H](O1)O)OC)OC
    ; CO[CH]1C[CH](C)O[CH](O)[CH]1OC    		 4,6-dideoxy-2,3-di-O-methyl-alpha-D-xylo-hexopyranose
    35256
    RVN
    ZINC000095920891    		 4 C17 H11 N O5 InChI=1S/C17H11NO5/c19-16
    -11(10-3-1-2-4-12(10)18-1
    6)7-9-5-6-13-15(23-8-22-1
    3)14(9)17(20)21/h1-7H,8H2
    ,(H,18,19)(H,20,21)/b11-7
    +;
    GQWXHPXXCYSHJK-YRNVUSSQSA-N    		 c1ccc2c(c1)C(=Cc3ccc4c(c3C(=O)O)OCO4)C(=
    O)N2; OC(=O)c1c(ccc2OCOc12)\C=C3\C(=O)Nc
    4ccccc34; O=C2Nc1ccccc1/C2=C\c3ccc4OCOc4
    c3C(=O)O; c1ccc2c(c1)/C(=C\c3ccc4c(c3C(=
    O)O)OCO4)/C(=O)N2; OC(=O)c1c(ccc2OCOc12)
    C=C3C(=O)Nc4ccccc34    		 5-[(E)-(2-oxidanylidene-1H-indol-3-ylidene)methyl]-1,3-benzodioxole-4-carboxylic acid
    35257
    RVO    		 1 C13 H14 Cl N5 O InChI=1S/C13H14ClN5O/c14-
    11-12(15)17-8-18-13(11)19
    -6-3-10(7-19)20-9-1-4-16-
    5-2-9/h1-2,4-5,8,10H,3,6-
    7H2,(H2,15,17,18)/t10-/m1
    /s1;
    SILGAHKEYSAGRL-SNVBAGLBSA-N    		 c1cnccc1OC2CCN(C2)c3c(c(ncn3)N)Cl; c1cnc
    cc1O[C@@H]2CCN(C2)c3c(c(ncn3)N)Cl; Clc1c
    (ncnc1N)N1CCC(C1)Oc1ccncc1; Nc1ncnc(N2CC
    [CH](C2)Oc3ccncc3)c1Cl; Nc1ncnc(N2CC[C@H
    ](C2)Oc3ccncc3)c1Cl    		 5-chloro-6-{(3R)-3-[(pyridin-4-yl)oxy]pyrrolidin-1-yl}pyrimidin-4-amine
    35258
    RVP
    CHEMBL1235764
    DB14663
    ZINC000012402859    		 6 C8 H13 N4 O8 P InChI=1S/C8H13N4O8P/c9-6(
    15)7-10-2-12(11-7)8-5(14)
    4(13)3(20-8)1-19-21(16,17
    )18/h2-5,8,13-14H,1H2,(H2
    ,9,15)(H2,16,17,18)/t3-,4
    -,5-,8-/m1/s1;
    SDWIOXKHTFOULX-AFCXAGJDSA-N    		 c1nc(nn1[C@H]2[C@@H]([C@@H]([C@H](O2)COP
    (=O)(O)O)O)O)C(=O)N; NC(=O)c1ncn(n1)[CH]
    2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O; O=C(
    c1ncn(n1)C2OC(C(O)C2O)COP(=O)(O)O)N; NC(
    =O)c1ncn(n1)[C@@H]2O[C@H](CO[P](O)(O)=O)
    [C@@H](O)[C@H]2O; c1nc(nn1C2C(C(C(O2)COP
    (=O)(O)O)O)O)C(=O)N    		 RIBAVIRIN MONOPHOSPHATE
    35259
    RVQ    		 6 C20 H22 Cl2 N8 O InChI=1S/C20H22Cl2N8O/c1-
    11(2)30-10-24-17-18(27-20
    (28-19(17)30)29-3-5-31-6-
    4-29)23-9-16-25-14-7-12(2
    1)13(22)8-15(14)26-16/h7-
    8,10-11H,3-6,9H2,1-2H3,(H
    ,25,26)(H,23,27,28);
    DPCUNIIUTMKIKJ-UHFFFAOYSA-N    		 CC(C)n1cnc2c1nc(nc2NCc3[nH]c4cc(c(cc4n3)
    Cl)Cl)N5CCOCC5; CC(C)n1cnc2c(NCc3[nH]c4c
    c(Cl)c(Cl)cc4n3)nc(nc12)N5CCOCC5    		 ~{N}-[[5,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]methyl]-2-morpholin-4-yl-9-propan-2-yl-purin-6-amine
    35260
    RVR    		 3 C18 H18 Cl N3 O3 S InChI=1S/C18H18ClN3O3S/c1
    9-12-5-6-17-14(7-12)15(9-
    21-26(17,24)25)18(23)22-1
    6-10-20-8-11-3-1-2-4-13(1
    1)16/h5-8,10,15,21H,1-4,9
    H2,(H,22,23)/t15-/m1/s1;
    HAFJUHKWFUKUJR-OAHLLOKOSA-N    		 Clc1ccc2c(c1)C(CNS2(=O)=O)C(=O)Nc1cncc2C
    CCCc21; c1cc2c(cc1Cl)[C@@H](CNS2(=O)=O)C
    (=O)Nc3cncc4c3CCCC4; c1cc2c(cc1Cl)C(CNS2
    (=O)=O)C(=O)Nc3cncc4c3CCCC4; Clc1ccc2c(c
    1)[CH](CN[S]2(=O)=O)C(=O)Nc3cncc4CCCCc34
    ; Clc1ccc2c(c1)[C@@H](CN[S]2(=O)=O)C(=O)
    Nc3cncc4CCCCc34    		 (4S)-6-chloro-1,1-dioxo-N-(5,6,7,8-tetrahydroisoquinolin-4-yl)-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide
    35261
    RVS    		 2 C22 H23 N3 O4 InChI=1S/C22H23N3O4/c26-2
    0(14-5-8-15(9-6-14)23-22(
    29)24-16-10-11-16)25-19-1
    7-4-2-1-3-13(17)7-12-18(1
    9)21(27)28/h1-6,8-9,16,18
    -19H,7,10-12H2,(H,25,26)(
    H,27,28)(H2,23,24,29)/t18
    -,19+/m0/s1;
    BJZXTCJBAZHJRX-RBUKOAKNSA-N    		 c1ccc2c(c1)CCC(C2NC(=O)c3ccc(cc3)NC(=O)N
    C4CC4)C(=O)O; c1ccc2c(c1)CC[C@@H]([C@@H]
    2NC(=O)c3ccc(cc3)NC(=O)NC4CC4)C(=O)O; OC
    (=O)[CH]1CCc2ccccc2[CH]1NC(=O)c3ccc(NC(=
    O)NC4CC4)cc3; O=C(NC1CC1)Nc1ccc(cc1)C(=O
    )NC1c2ccccc2CCC1C(=O)O; OC(=O)[C@H]1CCc2
    ccccc2[C@H]1NC(=O)c3ccc(NC(=O)NC4CC4)cc3    		 (1S,2S)-1-[4-(cyclopropylcarbamamido)benzamido]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
    35262
    RVU
    ZINC000006657560    		 6 C20 H20 N4 O3 InChI=1S/C20H20N4O3/c1-12
    -7-8-17(27-2)16(9-12)24-1
    1-13(10-18(24)25)19(26)23
    -20-21-14-5-3-4-6-15(14)2
    2-20/h3-9,13H,10-11H2,1-2
    H3,(H2,21,22,23,26)/t13-/
    m0/s1;
    XSNQFQPVHIAZMA-ZDUSSCGKSA-N    		 Cc1ccc(c(c1)N2CC(CC2=O)C(=O)Nc3[nH]c4ccc
    cc4n3)OC; COc1ccc(C)cc1N2C[CH](CC2=O)C(=
    O)Nc3[nH]c4ccccc4n3; COc1ccc(C)cc1N2C[C@
    H](CC2=O)C(=O)Nc3[nH]c4ccccc4n3    		 ~{N}-(1~{H}-benzimidazol-2-yl)-1-(2-methoxy-5-methyl-phenyl)-5-oxidanylidene-pyrrolidine-3-carboxamide
    35263
    RVV
    CHEMBL5286019
    ZINC000008294954    		 2 C7 H9 N InChI=1S/C7H9N/c1-6-3-4-8
    -7(2)5-6/h3-5H,1-2H3;
    JYYNAJVZFGKDEQ-UHFFFAOYSA-N    		 Cc1ccnc(c1)C; Cc1cc(C)ncc1; Cc1ccnc(C)c1 2,4-dimethylpyridine
    35264
    RVW    		 1 C6 H12 O5 S InChI=1S/C6H12O5S/c7-1-2-
    3(8)4(9)5(10)6(12)11-2/h2
    -10,12H,1H2/t2-,3-,4+,5-,
    6-/m0/s1;
    JUSMHIGDXPKSID-QYESYBIKSA-N    		 OC[C@@H]1O[C@@H](S)[C@@H](O)[C@H](O)[C@H
    ]1O; C([C@H]1[C@@H]([C@H]([C@@H]([C@@H](
    O1)S)O)O)O)O; C(C1C(C(C(C(O1)S)O)O)O)O;
    OC[CH]1O[CH](S)[CH](O)[CH](O)[CH]1O    		 (2~{S},3~{R},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-sulfanyl-oxane-3,4,5-triol;
    thioglucose
    35265
    RVX
    ZINC000098209381    		 0 C8 H18 N O5 P InChI=1S/C8H18NO5P/c1-6(2
    )4-13-15(3,12)14-5-7(9)8(
    10)11/h6-7H,4-5,9H2,1-3H3
    ,(H,10,11)/t7-,15+/m0/s1;
    LKLIFUVJCVCJGG-NZFNHWASSA-N    		 CC(C)CO[P](C)(=O)OC[CH](N)C(O)=O; CC(C)C
    O[P@@](C)(=O)OC[C@H](N)C(O)=O; O=C(O)C(N
    )COP(=O)(OCC(C)C)C; CC(C)COP(=O)(C)OCC(C
    (=O)O)N; CC(C)CO[P@](=O)(C)OC[C@@H](C(=O
    )O)N    		 O-[methyl(2-methylpropoxy)phosphoryl]-L-serine
    35266
    RVY    		 1 C14 H14 N4 O2 InChI=1S/C14H14N4O2/c1-14
    (12(19)7-13(20)15-14)8-10
    -9-18(17-16-10)11-5-3-2-4
    -6-11/h2-6,9H,7-8H2,1H3,(
    H,15,20)/t14-/m0/s1;
    JRHLMUQJOCQPQH-AWEZNQCLSA-N    		 C[C@@]1(C(=O)CC(=O)N1)Cc2cn(nn2)c3ccccc3
    ; n2(c1ccccc1)cc(nn2)CC3(C(CC(N3)=O)=O)C
    ; C[C]1(Cc2cn(nn2)c3ccccc3)NC(=O)CC1=O;
    C[C@@]1(Cc2cn(nn2)c3ccccc3)NC(=O)CC1=O;
    CC1(C(=O)CC(=O)N1)Cc2cn(nn2)c3ccccc3    		 (5S)-5-methyl-5-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]pyrrolidine-2,4-dione
    35267
    RVZ
    CHEMBL124345
    ZINC000013580865    		 1 C17 H12 N6 S InChI=1S/C17H12N6S/c18-8-
    12-15(11-4-2-1-3-5-11)13(
    9-19)17(23-16(12)20)24-10
    -14-21-6-7-22-14/h1-7H,10
    H2,(H2,20,23)(H,21,22);
    MUJWBVGOOQHTTJ-UHFFFAOYSA-N    		 Nc1nc(SCc2[nH]ccn2)c(C#N)c(c3ccccc3)c1C#
    N; c1ccc(cc1)c2c(c(nc(c2C#N)SCc3[nH]ccn3
    )N)C#N    		 2-azanyl-6-(1~{H}-imidazol-2-ylmethylsulfanyl)-4-phenyl-pyridine-3,5-dicarbonitrile
    35268
    RW0    		 2 C24 H23 Cl N4 O5 S InChI=1S/C24H23ClN4O5S/c1
    -13-22(19-9-15(25)4-6-18(
    19)24(32)29(13)12-21(30)2
    6-2)23(31)28-20-11-27-10-
    14-8-16(35(3,33)34)5-7-17
    (14)20/h4-11,13,22H,12H2,
    1-3H3,(H,26,30)(H,28,31)/
    t13-,22-/m1/s1;
    MZGOULQVWGBQGW-MCMMXHMISA-N    		 CS(=O)(=O)c1ccc2c(c1)cncc2NC(=O)C1c2cc(C
    l)ccc2C(=O)N(CC(=O)NC)C1C; CC1C(c2cc(ccc
    2C(=O)N1CC(=O)NC)Cl)C(=O)Nc3cncc4c3ccc(c
    4)S(=O)(=O)C; CNC(=O)CN1[C@H](C)[C@@H](C
    (=O)Nc2cncc3cc(ccc23)[S](C)(=O)=O)c4cc(C
    l)ccc4C1=O; C[C@@H]1[C@H](c2cc(ccc2C(=O)
    N1CC(=O)NC)Cl)C(=O)Nc3cncc4c3ccc(c4)S(=O
    )(=O)C; CNC(=O)CN1[CH](C)[CH](C(=O)Nc2cn
    cc3cc(ccc23)[S](C)(=O)=O)c4cc(Cl)ccc4C1=
    O    		 (3R,4S)-6-chloro-N-[7-(methanesulfonyl)isoquinolin-4-yl]-3-methyl-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
    35269
    RW1
    CHEMBL1235765
    ZINC000000331735    		 12 C10 H8 N2 InChI=1S/C10H8N2/c1-2-4-9
    (5-3-1)10-6-7-11-8-12-10/
    h1-8H;
    MKLQPIYLZMLAER-UHFFFAOYSA-N    		 c1ccc(cc1)c2ccncn2; n1ccc(nc1)c2ccccc2 4-phenylpyrimidine;
    6-phenylpyrimidine
    35270
    RW2
    ZINC000220951490    		 24 C15 H19 N2 O9 P InChI=1S/C15H19N2O9P/c1-7
    -13(18)11(9(4-16-7)6-26-2
    7(23,24)25)5-17-12-3-8(14
    (19)20)2-10(12)15(21)22/h
    4,8,17-18H,2-3,5-6H2,1H3,
    (H,19,20)(H,21,22)(H2,23,
    24,25)/t8-/m0/s1;
    VNQKGJPXVHNUEY-QMMMGPOBSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=C(CC(C2)C(
    =O)O)C(=O)O)O; Cc1c(c(c(cn1)COP(=O)(O)O)
    CNC2=C(C[C@@H](C2)C(=O)O)C(=O)O)O; Cc1nc
    c(CO[P](O)(O)=O)c(CNC2=C(C[CH](C2)C(O)=O
    )C(O)=O)c1O; Cc1ncc(CO[P](O)(O)=O)c(CNC2
    =C(C[C@@H](C2)C(O)=O)C(O)=O)c1O; O=C(O)C
    2=C(NCc1c(cnc(c1O)C)COP(=O)(O)O)CC(C(=O)
    O)C2    		 (1S)-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopent-3-ene-1,3-dicarboxylic acid
    35271
    RW3
    CHEMBL1213117
    ZINC000051768790    		 1 C29 H28 N10 O S InChI=1S/C29H28N10OS/c1-1
    7(40)33-29-35-22-8-7-19(1
    4-23(22)41-29)25-24-26(30
    )31-16-32-28(24)39(36-25)
    15-20-13-18-5-3-4-6-21(18
    )34-27(20)38-11-9-37(2)10
    -12-38/h3-8,13-14,16H,9-1
    2,15H2,1-2H3,(H2,30,31,32
    )(H,33,35,40);
    PROYLAOFEKHQGS-UHFFFAOYSA-N    		 CC(=O)Nc1nc2ccc(cc2s1)c3c4c(ncnc4n(n3)Cc
    5cc6ccccc6nc5N7CCN(CC7)C)N; O=C(Nc1nc2cc
    c(cc2s1)c4nn(c3ncnc(N)c34)Cc6cc7ccccc7nc
    6N5CCN(C)CC5)C; CN1CCN(CC1)c2nc3ccccc3cc
    2Cn4nc(c5ccc6nc(NC(C)=O)sc6c5)c7c(N)ncnc
    47    		 N-[6-(4-amino-1-{[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzothiazol-2-yl]acetamide
    35272
    RW4
    CHEMBL1213118
    ZINC000058548488    		 1 C27 H26 N10 S InChI=1S/C27H26N10S/c1-35
    -8-10-36(11-9-35)25-18(12
    -16-4-2-3-5-19(16)32-25)1
    4-37-26-22(24(28)30-15-31
    -26)23(34-37)17-6-7-20-21
    (13-17)38-27(29)33-20/h2-
    7,12-13,15H,8-11,14H2,1H3
    ,(H2,29,33)(H2,28,30,31);
    UNSGOTITAWKECZ-UHFFFAOYSA-N    		 CN1CCN(CC1)c2nc3ccccc3cc2Cn4nc(c5ccc6nc(
    N)sc6c5)c7c(N)ncnc47; CN1CCN(CC1)c2c(cc3
    ccccc3n2)Cn4c5c(c(n4)c6ccc7c(c6)sc(n7)N)
    c(ncn5)N; n1c2ccc(cc2sc1N)c4nn(c3ncnc(N)
    c34)Cc6cc7ccccc7nc6N5CCN(C)CC5    		 3-(2-amino-1,3-benzothiazol-6-yl)-1-{[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    35273
    RW5    		 1 C18 H20 N4 O2 InChI=1S/C18H20N4O2/c1-11
    -6-8-22(14(9-11)15-4-3-12
    (2)24-15)18(23)16-13-5-7-
    19-17(13)21-10-20-16/h3-5
    ,7,10-11,14H,6,8-9H2,1-2H
    3,(H,19,20,21)/t11-,14-/m
    0/s1;
    ZHFXJVHZUDTZGC-FZMZJTMJSA-N    		 C[C@H]1CCN([C@@H](C1)c2oc(C)cc2)C(=O)c3n
    cnc4[nH]ccc34; CC1CCN(C(C1)c1ccc(C)o1)C(
    =O)c1ncnc2[NH]ccc21; Cc1ccc(o1)[C@@H]2C[
    C@H](CCN2C(=O)c3c4cc[nH]c4ncn3)C; Cc1ccc
    (o1)C2CC(CCN2C(=O)c3c4cc[nH]c4ncn3)C; C[
    CH]1CCN([CH](C1)c2oc(C)cc2)C(=O)c3ncnc4[
    nH]ccc34    		 [(2S,4S)-4-methyl-2-(5-methylfuran-2-yl)piperidin-1-yl](7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone
    35274
    RW6
    ZINC000022277662    		 4 C18 H19 N3 O3 S InChI=1S/C18H19N3O3S/c1-2
    3-14-7-12-13(8-15(14)24-2
    )19-17(20-18(12)22)10-21-
    5-3-16-11(9-21)4-6-25-16/
    h4,6-8H,3,5,9-10H2,1-2H3,
    (H,19,20,22);
    OKUZLQSVACVDFQ-UHFFFAOYSA-N    		 COc1cc2N=C(CN3CCc4sccc4C3)NC(=O)c2cc1OC;
    COc1cc2c(cc1OC)N=C(NC2=O)CN3CCc4c(ccs4)
    C3    		 2-(6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-ylmethyl)-6,7-dimethoxy-3~{H}-quinazolin-4-one
    35275
    RW7    		 1 C14 H18 N2 O2 InChI=1S/C14H18N2O2/c1-4-
    9-14(2)13(18)15-11-8-6-5-
    7-10(11)12(17)16(14)3/h5-
    8H,4,9H2,1-3H3,(H,15,18)/
    t14-/m0/s1;
    CNQOZARVGPMUHF-AWEZNQCLSA-N    		 CCC[C]1(C)N(C)C(=O)c2ccccc2NC1=O; N2c1cc
    ccc1C(=O)N(C)C(C)(CCC)C2=O; CCC[C@]1(C(=
    O)Nc2ccccc2C(=O)N1C)C; CCCC1(C(=O)Nc2ccc
    cc2C(=O)N1C)C; CCC[C@]1(C)N(C)C(=O)c2ccc
    cc2NC1=O    		 (3S)-3,4-dimethyl-3-propyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
    35276
    RW8
    CHEMBL5084693
    ZINC000000027609    		 1 C13 H15 N O3 InChI=1S/C13H15NO3/c1-17-
    13(16)7-6-12(15)14-9-8-10
    -4-2-3-5-11(10)14/h2-5H,6
    -9H2,1H3;
    AYMVNVWATJUROX-UHFFFAOYSA-N    		 COC(=O)CCC(=O)N1CCc2c1cccc2; COC(=O)CCC(
    =O)N1CCc2ccccc12    		 methyl 4-(2,3-dihydroindol-1-yl)-4-oxidanylidene-butanoate
    35277
    RW9    		 2 C24 H21 Cl N4 O3 InChI=1S/C24H21ClN4O3/c1-
    26-21(30)13-28-14-24(19-1
    0-16(25)6-7-18(19)22(28)3
    1)8-9-29(23(24)32)20-12-2
    7-11-15-4-2-3-5-17(15)20/
    h2-7,10-12H,8-9,13-14H2,1
    H3,(H,26,30)/t24-/m1/s1;
    ZIZXURDLSUGNHT-XMMPIXPASA-N    		 CNC(=O)CN1C[C@]2(CCN(C2=O)c3cncc4ccccc34
    )c5cc(Cl)ccc5C1=O; CNC(=O)CN1CC2(CCN(C2=
    O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl; CNC(=
    O)CN1CC2(CCN(C2=O)c2cncc3ccccc32)c2cc(Cl
    )ccc2C1=O; CNC(=O)CN1C[C]2(CCN(C2=O)c3cn
    cc4ccccc34)c5cc(Cl)ccc5C1=O; CNC(=O)CN1C
    [C@]2(CCN(C2=O)c3cncc4c3cccc4)c5cc(ccc5C
    1=O)Cl    		 2-[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-1,2'-dioxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylacetamide
    35278
    RWA    		 2 C16 H18 N4 O2 InChI=1S/C16H18N4O2/c1-15
    (2)13(21)16(3,17-14(15)22
    )9-11-10-20(19-18-11)12-7
    -5-4-6-8-12/h4-8,10H,9H2,
    1-3H3,(H,17,22)/t16-/m1/s
    1;
    ZHXFDNRJCWLCGX-MRXNPFEDSA-N    		 n3n(c1ccccc1)cc(CC2(NC(=O)C(C2=O)(C)C)C)
    n3; C[C@]1(Cc2cn(nn2)c3ccccc3)NC(=O)C(C)
    (C)C1=O; C[C]1(Cc2cn(nn2)c3ccccc3)NC(=O)
    C(C)(C)C1=O; CC1(C(=O)C(NC1=O)(C)Cc2cn(n
    n2)c3ccccc3)C; C[C@]1(C(=O)C(C(=O)N1)(C)
    C)Cc2cn(nn2)c3ccccc3    		 (5R)-3,3,5-trimethyl-5-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]pyrrolidine-2,4-dione
    35279
    RWB
    ZINC000072099668    		 5 C25 H52 O13 InChI=1S/C25H52O13/c1-27-
    4-5-29-8-9-31-12-13-33-16
    -17-35-20-21-37-24-25-38-
    23-22-36-19-18-34-15-14-3
    2-11-10-30-7-6-28-3-2-26/
    h26H,2-25H2,1H3;
    PLQZJIIDLZRWBG-UHFFFAOYSA-N    		 COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO dodecaethylene glycol monomethyl ether;
    PEG-MME fragment n=12;
    polyethylene glycol monomethyl ether fragment n=12;
    PEG 550 MME
    35280
    RWC    		 1 C21 H21 N3 O4 InChI=1S/C21H21N3O4/c25-1
    9(13-5-7-16(8-6-13)22-21(
    28)23-17-9-10-17)24-12-15
    (20(26)27)11-14-3-1-2-4-1
    8(14)24/h1-8,15,17H,9-12H
    2,(H,26,27)(H2,22,23,28)/
    t15-/m0/s1;
    AOHBVEDXTIZALI-HNNXBMFYSA-N    		 OC(=O)[CH]1CN(C(=O)c2ccc(NC(=O)NC3CC3)cc
    2)c4ccccc4C1; OC(=O)[C@@H]1CN(C(=O)c2ccc
    (NC(=O)NC3CC3)cc2)c4ccccc4C1; c1ccc2c(c1
    )CC(CN2C(=O)c3ccc(cc3)NC(=O)NC4CC4)C(=O)
    O; O=C(NC1CC1)Nc1ccc(cc1)C(=O)N1CC(Cc2cc
    ccc21)C(=O)O; c1ccc2c(c1)C[C@@H](CN2C(=O
    )c3ccc(cc3)NC(=O)NC4CC4)C(=O)O    		 (3S)-1-[4-(cyclopropylcarbamamido)benzoyl]-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
    35281
    RWD    		 1 C14 H16 N4 O2 InChI=1S/C14H16N4O2/c1-14
    (12(19)7-13(20)15-14)8-10
    -9-18(17-16-10)11-5-3-2-4
    -6-11/h2-6,9,12,19H,7-8H2
    ,1H3,(H,15,20)/t12-,14+/m
    0/s1;
    UILOQPSPJQYNHO-GXTWGEPZSA-N    		 C[C@]1([C@H](CC(=O)N1)O)Cc2cn(nn2)c3cccc
    c3; n1(cc(nn1)CC2(C)NC(CC2O)=O)c3ccccc3;
    CC1(C(CC(=O)N1)O)Cc2cn(nn2)c3ccccc3; C[
    C]1(Cc2cn(nn2)c3ccccc3)NC(=O)C[CH]1O; C[
    C@]1(Cc2cn(nn2)c3ccccc3)NC(=O)C[C@@H]1O    		 (4S,5R)-4-hydroxy-5-methyl-5-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-2-one
    35282
    RWE    		 4 C23 H28 N6 O InChI=1S/C23H28N6O/c1-4-1
    9(13-30)26-23-27-21(20-22
    (28-23)29(14-25-20)15(2)3
    )24-12-16-9-10-17-7-5-6-8
    -18(17)11-16/h5-11,14-15,
    19,30H,4,12-13H2,1-3H3,(H
    2,24,26,27,28)/t19-/m1/s1;
    WKFFSBIHJSFZMR-LJQANCHMSA-N    		 CC[C@H](CO)Nc1nc(NCc2ccc3ccccc3c2)c4ncn(
    C(C)C)c4n1; CCC(CO)Nc1nc(c2c(n1)n(cn2)C(
    C)C)NCc3ccc4ccccc4c3; CC[C@H](CO)Nc1nc(c
    2c(n1)n(cn2)C(C)C)NCc3ccc4ccccc4c3; CC[C
    H](CO)Nc1nc(NCc2ccc3ccccc3c2)c4ncn(C(C)C
    )c4n1    		 (2~{R})-2-[[6-(naphthalen-2-ylmethylamino)-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
    35283
    RWF
    CHEMBL251073
    DB08496
    ZINC000084589076    		 5 C19 H16 O4 InChI=1S/C19H16O4/c1-12(2
    0)11-15(13-7-3-2-4-8-13)1
    7-18(21)14-9-5-6-10-16(14
    )23-19(17)22/h2-10,15,21H
    ,11H2,1H3/t15-/m1/s1;
    PJVWKTKQMONHTI-OAHLLOKOSA-N    		 CC(=O)C[C@H](c1ccccc1)C2=C(c3ccccc3OC2=O
    )O; CC(=O)C[C@H](c1ccccc1)C2=C(O)c3ccccc
    3OC2=O; CC(=O)C[CH](c1ccccc1)C2=C(O)c3cc
    ccc3OC2=O; CC(=O)CC(c1ccccc1)C2=C(c3cccc
    c3OC2=O)O; O=C(C)CC(C1=C(O)c2c(OC1=O)ccc
    c2)c3ccccc3    		 R-WARFARIN
    35284
    RWG    		 2 C14 H13 F N4 O2 InChI=1S/C14H13FN4O2/c1-1
    4(12(20)6-13(21)16-14)7-1
    0-8-19(18-17-10)11-4-2-9(
    15)3-5-11/h2-5,8H,6-7H2,1
    H3,(H,16,21)/t14-/m1/s1;
    UUBOMXRWPFJYHC-CQSZACIVSA-N    		 C[C@]1(C(=O)CC(=O)N1)Cc2cn(nn2)c3ccc(cc3
    )F; C[C@]1(Cc2cn(nn2)c3ccc(F)cc3)NC(=O)C
    C1=O; C[C]1(Cc2cn(nn2)c3ccc(F)cc3)NC(=O)
    CC1=O; n2nn(c1ccc(F)cc1)cc2CC3(C)NC(=O)C
    C3=O; CC1(C(=O)CC(=O)N1)Cc2cn(nn2)c3ccc(
    cc3)F    		 (5R)-5-{[1-(4-fluorophenyl)-1H-1,2,3-triazol-4-yl]methyl}-5-methylpyrrolidine-2,4-dione
    35285
    RWH
    CHEMBL5086638    		 1 C16 H19 N3 O3 S InChI=1S/C16H19N3O3S/c1-1
    9(11-10-13-6-3-2-4-7-13)1
    6(20)18-14-8-5-9-15(12-14
    )23(17,21)22/h2-9,12H,10-
    11H2,1H3,(H,18,20)(H2,17,
    21,22);
    ODXMSWVMIFFZON-UHFFFAOYSA-N    		 CN(CCc1ccccc1)C(=O)Nc2cccc(c2)[S](N)(=O)
    =O; CN(CCc1ccccc1)C(=O)Nc2cccc(c2)S(=O)(
    =O)N    		 3-(3-methyl-3-phenethylureido)benzenesulfonamide;
    1-methyl-1-(2-phenylethyl)-3-(3-sulfamoylphenyl)urea
    35286
    RWI    		 1 C11 H18 N2 O11 InChI=1S/C11H18N2O11/c14-
    2-4-7(17)8(18)6(12-11(21)
    13-22)10(24-4)23-3(9(19)2
    0)1-5(15)16/h3-4,6-8,10,1
    4,17-18,22H,1-2H2,(H,15,1
    6)(H,19,20)(H2,12,13,21)/
    t3-,4+,6+,7+,8+,10-/m0/s1;
    QOPUTRBEPJZLTE-NKQVSKEESA-N    		 OC[C@H]1O[C@H](O[C@@H](CC(O)=O)C(O)=O)[C
    @H](NC(=O)NO)[C@@H](O)[C@@H]1O; O=C(NC1C
    (O)C(O)C(CO)OC1OC(C(=O)O)CC(O)=O)NO; C([
    C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H
    ](CC(=O)O)C(=O)O)NC(=O)NO)O)O)O; OC[CH]1
    O[CH](O[CH](CC(O)=O)C(O)=O)[CH](NC(=O)NO
    )[CH](O)[CH]1O; C(C1C(C(C(C(O1)OC(CC(=O)
    O)C(=O)O)NC(=O)NO)O)O)O    		 (2S)-2-({2-deoxy-2-[(hydroxycarbamoyl)amino]-alpha-D-glucopyranosyl}oxy)butanedioic acid;
    (2S)-2-({2-deoxy-2-[(hydroxycarbamoyl)amino]-alpha-D-glucosyl}oxy)butanedioic acid;
    (2S)-2-({2-deoxy-2-[(hydroxycarbamoyl)amino]-D-glucosyl}oxy)butanedioic acid;
    (2S)-2-({2-deoxy-2-[(hydroxycarbamoyl)amino]-glucosyl}oxy)butanedioic acid
    35287
    RWJ
    CHEMBL164138
    DB03251
    ZINC000012503351    		 1 C19 H25 N5 O2 S InChI=1S/C19H25N5O2S/c20-
    19(21)22-11-5-9-14(23-17(
    26)12-6-1-2-7-12)16(25)18
    -24-13-8-3-4-10-15(13)27-
    18/h3-4,8,10,12,14H,1-2,5
    -7,9,11H2,(H,23,26)(H4,20
    ,21,22)/t14-/m0/s1;
    NQABUEUFRXDDFI-AWEZNQCLSA-N    		 NC(=N)NCCC[CH](NC(=O)C1CCCC1)C(=O)c2sc3c
    cccc3n2; c1ccc2c(c1)nc(s2)C(=O)C(CCCNC(=
    N)N)NC(=O)C3CCCC3; c1ccc2c(c1)nc(s2)C(=O
    )[C@H](CCCNC(=N)N)NC(=O)C3CCCC3; NC(=N)N
    CCC[C@H](NC(=O)C1CCCC1)C(=O)c2sc3ccccc3n
    2; O=C(NC(C(=O)c1nc2ccccc2s1)CCCNC(=[N@H
    ])N)C3CCCC3    		 CYCLOPENTANECARBOXYLIC ACID [1-(BENZOTHIAZOLE-2-CARBONYL)-4-GUANIDINO-BUTYL]-AMIDE;
    RWJ-51084
    35288
    RWL    		 1 C9 H8 Cl N7 S InChI=1S/C9H8ClN7S/c10-8-
    14-4(2-18-8)1-17-3-13-5-6
    (11)15-9(12)16-7(5)17/h2-
    3H,1H2,(H4,11,12,15,16);
    QGSVLNUQBAPFJD-UHFFFAOYSA-N    		 c1c(nc(s1)Cl)Cn2cnc3c2nc(nc3N)N; Nc1nc(N
    )c2ncn(Cc3csc(Cl)n3)c2n1; Clc1nc(Cn2cnc3
    c(N)nc(N)nc23)cs1    		 9-[(2-chloro-1,3-thiazol-4-yl)methyl]-9H-purine-2,6-diamine
    35289
    RWM    		 1 C15 H14 N2 O3 InChI=1S/C15H14N2O3/c1-15
    (13(18)8-14(19)16-15)9-11
    -7-12(17-20-11)10-5-3-2-4
    -6-10/h2-7H,8-9H2,1H3,(H,
    16,19)/t15-/m0/s1;
    QYMOUPYIBHTJEC-HNNXBMFYSA-N    		 n2c(cc(CC1(C)NC(CC1=O)=O)o2)c3ccccc3; C[
    C]1(Cc2onc(c2)c3ccccc3)NC(=O)CC1=O; C[C@
    @]1(C(=O)CC(=O)N1)Cc2cc(no2)c3ccccc3; CC
    1(C(=O)CC(=O)N1)Cc2cc(no2)c3ccccc3; C[C@
    @]1(Cc2onc(c2)c3ccccc3)NC(=O)CC1=O    		 (5S)-5-methyl-5-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolidine-2,4-dione
    35290
    RWN    		 6 C22 H32 N6 O InChI=1S/C22H32N6O/c1-5-1
    8(13-29)25-22-26-20(19-21
    (27-22)28(14-24-19)15(2)3
    )23-11-7-10-17-9-6-8-16(4
    )12-17/h6,8-9,12,14-15,18
    ,29H,5,7,10-11,13H2,1-4H3
    ,(H2,23,25,26,27)/t18-/m1
    /s1;
    IAQVCGQJJMTIMM-GOSISDBHSA-N    		 CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCCCc3cc
    cc(c3)C; CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)C
    (C)C)NCCCc3cccc(c3)C; CC[C@H](CO)Nc1nc(N
    CCCc2cccc(C)c2)c3ncn(C(C)C)c3n1; CC[CH](
    CO)Nc1nc(NCCCc2cccc(C)c2)c3ncn(C(C)C)c3n
    1    		 (2~{R})-2-[[6-[3-(3-methylphenyl)propylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
    35291
    RWO    		 2 C19 H20 Cl N3 O3 S InChI=1S/C19H20ClN3O3S/c1
    -19(11-22-27(25,26)17-7-6
    -13(20)8-15(17)19)18(24)2
    3-16-10-21-9-12-4-2-3-5-1
    4(12)16/h6-10,22H,2-5,11H
    2,1H3,(H,23,24)/t19-/m0/s
    1;
    OLOUVJHSJAVGMH-IBGZPJMESA-N    		 C[C@@]1(CN[S](=O)(=O)c2ccc(Cl)cc12)C(=O)
    Nc3cncc4CCCCc34; C[C@@]1(CNS(=O)(=O)c2c1
    cc(cc2)Cl)C(=O)Nc3cncc4c3CCCC4; C[C]1(CN
    [S](=O)(=O)c2ccc(Cl)cc12)C(=O)Nc3cncc4CC
    CCc34; CC1(CNS(=O)(=O)c2c1cc(cc2)Cl)C(=O
    )Nc3cncc4c3CCCC4; Clc1ccc2c(c1)C(C)(CNS2
    (=O)=O)C(=O)Nc1cncc2CCCCc21    		 (4R)-6-chloro-4-methyl-1,1-dioxo-N-(5,6,7,8-tetrahydroisoquinolin-4-yl)-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide
    35292
    RWP
    ZINC000000283931    		 3 C10 H8 F3 N O3 InChI=1S/C10H8F3NO3/c1-17
    -8(15)6-2-4-7(5-3-6)14-9(
    16)10(11,12)13/h2-5H,1H3,
    (H,14,16);
    MDDVOSSRTNAXHJ-UHFFFAOYSA-N    		 COC(=O)c1ccc(cc1)NC(=O)C(F)(F)F; c1cc(cc
    c1NC(=O)C(F)(F)F)C(=O)OC; COC(=O)c1ccc(N
    C(=O)C(F)(F)F)cc1    		 methyl 4-[(trifluoroacetyl)amino]benzoate
    35293
    RWQ    		 1 C16 H17 F N4 O InChI=1S/C16H17FN4O/c17-1
    1-3-4-12-13(6-11)20-15-14
    (12)16(19-9-18-15)21-5-1-
    2-10(7-21)8-22/h3-4,6,9-1
    0,22H,1-2,5,7-8H2,(H,18,1
    9,20)/t10-/m1/s1;
    LEHSMGCFXRLFLE-SNVBAGLBSA-N    		 Fc1ccc2c3c(ncnc3[NH]c2c1)N1CCCC(CO)C1; c
    1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCCC(C4)CO;
    c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCC[C@H](C4
    )CO; OC[C@@H]1CCCN(C1)c2ncnc3[nH]c4cc(F)
    ccc4c23; OC[CH]1CCCN(C1)c2ncnc3[nH]c4cc(
    F)ccc4c23    		 [(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl]methanol
    35294
    RWR    		 7 C25 H30 O4 InChI=1S/C25H30O4/c1-15-7
    -11-19(16-8-9-16)22(21(15
    )23(24(26)27)29-25(2,3)4)
    18-10-12-20-17(14-18)6-5-
    13-28-20/h7,10-12,14,16,2
    3H,5-6,8-9,13H2,1-4H3,(H,
    26,27)/t23-/m0/s1;
    UDFCYQOJPMKLMT-QHCPKHFHSA-N    		 Cc1ccc(c(c1[C@@H](C(=O)O)OC(C)(C)C)c2ccc
    3c(c2)CCCO3)C4CC4; Cc1ccc(c(c1C(C(=O)O)O
    C(C)(C)C)c2ccc3c(c2)CCCO3)C4CC4; Cc1ccc(
    C2CC2)c(c3ccc4OCCCc4c3)c1[CH](OC(C)(C)C)
    C(O)=O; Cc1ccc(C2CC2)c(c3ccc4OCCCc4c3)c1
    [C@H](OC(C)(C)C)C(O)=O    		 (2S)-2-[3-cyclopropyl-2-(3,4-dihydro-2H-chromen-6-yl)-6-methyl-phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
    35295
    RWS
    ZINC000084291760    		 7 C8 H13 N3 S InChI=1S/C8H13N3S/c1-7-9-
    10-8(12-7)11-5-3-2-4-6-11
    /h2-6H2,1H3;
    IIDJDXATFNHHGO-UHFFFAOYSA-N    		 Cc1nnc(s1)N2CCCCC2; Cc1sc(nn1)N2CCCCC2;
    n1nc(C)sc1N2CCCCC2    		 1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine
    35296
    RWT    		 2 C19 H20 Cl N3 O3 S InChI=1S/C19H20ClN3O3S/c1
    -19(11-22-27(25,26)17-7-6
    -13(20)8-15(17)19)18(24)2
    3-16-10-21-9-12-4-2-3-5-1
    4(12)16/h6-10,22H,2-5,11H
    2,1H3,(H,23,24)/t19-/m1/s
    1;
    OLOUVJHSJAVGMH-LJQANCHMSA-N    		 C[C]1(CN[S](=O)(=O)c2ccc(Cl)cc12)C(=O)Nc
    3cncc4CCCCc34; CC1(CNS(=O)(=O)c2c1cc(cc2
    )Cl)C(=O)Nc3cncc4c3CCCC4; C[C@]1(CN[S](=
    O)(=O)c2ccc(Cl)cc12)C(=O)Nc3cncc4CCCCc34
    ; Clc1ccc2c(c1)C(C)(CNS2(=O)=O)C(=O)Nc1c
    ncc2CCCCc21; C[C@]1(CNS(=O)(=O)c2c1cc(cc
    2)Cl)C(=O)Nc3cncc4c3CCCC4    		 (4S)-6-chloro-4-methyl-1,1-dioxo-N-(5,6,7,8-tetrahydroisoquinolin-4-yl)-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide
    35297
    RWV
    CHEMBL4521589
    ZINC000044511794    		 2 C11 H19 N3 S InChI=1S/C11H19N3S/c1-9-1
    3-11(8-15-9)7-14-4-2-10(6
    -12)3-5-14/h8,10H,2-7,12H
    2,1H3;
    ZEYZIFKDRCDRKU-UHFFFAOYSA-N    		 N1(CCC(CC1)CN)Cc2csc(n2)C; Cc1nc(cs1)CN2
    CCC(CC2)CN; Cc1scc(CN2CCC(CN)CC2)n1    		 1-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl}methanamine
    35298
    RWX
    ZINC000068207424    		 4 C19 H21 Br Cl N7 O4 S InChI=1S/C19H21BrClN7O4S/
    c1-8-12(21)11(20)13(24-8)
    17(29)25-9-4-5-28(6-10(9)
    32-3)19-26-14(15(33-19)18
    (30)31)16-22-7-23-27(16)2
    /h7,9-10,24H,4-6H2,1-3H3,
    (H,25,29)(H,30,31)/t9-,10
    +/m1/s1;
    IXOKPDRRYHAGRW-ZJUUUORDSA-N    		 Brc1c(Cl)c(nc1C(=O)NC4C(OC)CN(c2nc(c(s2)
    C(=O)O)c3ncnn3C)CC4)C; Cc1c(c(c([nH]1)C(
    =O)NC2CCN(CC2OC)c3nc(c(s3)C(=O)O)c4ncnn4
    C)Br)Cl; Cc1c(c(c([nH]1)C(=O)N[C@@H]2CCN
    (C[C@@H]2OC)c3nc(c(s3)C(=O)O)c4ncnn4C)Br
    )Cl; CO[CH]1CN(CC[CH]1NC(=O)c2[nH]c(C)c(
    Cl)c2Br)c3sc(C(O)=O)c(n3)c4ncnn4C; CO[C@
    H]1CN(CC[C@H]1NC(=O)c2[nH]c(C)c(Cl)c2Br)
    c3sc(C(O)=O)c(n3)c4ncnn4C    		 2-[(3S,4R)-4-[(3-bromanyl-4-chloranyl-5-methyl-1H-pyrrol-2-yl)carbonylamino]-3-methoxy-piperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid
    35299
    RWY
    CHEMBL39581
    ZINC000029328579    		 5 C15 H13 N O2 S InChI=1S/C15H13NO2S/c16-1
    2-19-11-10-17-13-6-8-15(9
    -7-13)18-14-4-2-1-3-5-14/
    h1-9H,10-11H2;
    YQZHGQYIMXWEHI-UHFFFAOYSA-N    		 c1ccc(cc1)Oc2ccc(cc2)OCCSC#N; N#CSCCOc1c
    cc(Oc2ccccc2)cc1; N#CSCCOc2ccc(Oc1ccccc1
    )cc2    		 2-(4-phenoxyphenoxy)ethyl thiocyanate
    35300
    RWZ    		 10 C22 H38 N2 InChI=1S/C22H38N2/c1-16(2
    )5-4-6-17(3)7-8-23-9-10-2
    4-22-20-12-18-11-19(14-20
    )15-21(22)13-18/h5,7,18-2
    4H,4,6,8-15H2,1-3H3/b17-7
    -/t18-,19+,20-,21+,22-;
    JFIBVDBTCDTBRH-MDXVBTBDSA-N    		 CC(=CCC/C(=C\CNCCNC1C2CC3CC(C2)CC1C3)/C)
    C; CC(C)=CCCC(C)=CCNCCNC1C2CC3CC(C2)CC1C
    3; CC(C)=CCCC(\C)=C/CNCCNC1C2CC3CC(C2)CC
    1C3; CC(=CCCC(=CCNCCNC1C2CC3CC(C2)CC1C3)
    C)C; C(=C\CCC(=C/CNCCNC3C1CC2CC3CC(C1)C2
    )\C)(\C)C    		 N-[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]-N'-[(1R,3S,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]ethane-1,2-diamine
    35301
    RX0
    CHEMBL1818050
    ZINC000072114852    		 2 C29 H40 N2 O4 InChI=1S/C29H40N2O4/c1-35
    -17-8-7-15-29(34,25-14-6-
    5-13-24(25)21-10-3-2-4-11
    -21)23-12-9-16-31(20-23)2
    8(33)22-18-26(30)27(32)19
    -22/h2-6,10-11,13-14,22-2
    3,26-27,32,34H,7-9,12,15-
    20,30H2,1H3/t22-,23+,26+,
    27-,29-/m0/s1;
    GBAKDRIJFSDCNN-YJFNBJRFSA-N    		 O=C(N3CCCC(C(O)(c2ccccc2c1ccccc1)CCCCOC)
    C3)C4CC(N)C(O)C4; COCCCC[C](O)([CH]1CCCN
    (C1)C(=O)[CH]2C[CH](N)[CH](O)C2)c3ccccc3
    c4ccccc4; COCCCC[C@@](c1ccccc1c2ccccc2)(
    [C@@H]3CCCN(C3)C(=O)[C@H]4C[C@H]([C@H](C
    4)O)N)O; COCCCCC(c1ccccc1c2ccccc2)(C3CCC
    N(C3)C(=O)C4CC(C(C4)O)N)O; COCCCC[C@](O)
    ([C@@H]1CCCN(C1)C(=O)[C@H]2C[C@@H](N)[C@
    @H](O)C2)c3ccccc3c4ccccc4    		 [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]{(3R)-3-[(1S)-1-(biphenyl-2-yl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl}methanone
    35302
    RX3
    CHEMBL571716    		 2 C33 H36 N3 O7 P InChI=1S/C33H36N3O7P/c37-
    31(35-28(32(38)39)19-24-2
    0-34-27-16-8-7-14-25(24)2
    7)26-15-9-17-29(26)44(41,
    42)30(18-22-10-3-1-4-11-2
    2)36-33(40)43-21-23-12-5-
    2-6-13-23/h1-8,10-14,16,2
    0,26,28-30,34H,9,15,17-19
    ,21H2,(H,35,37)(H,36,40)(
    H,38,39)(H,41,42)/t26-,28
    +,29-,30-/m1/s1;
    IMPJIKIXNAGRCR-RRFVUZEHSA-N    		 OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@
    H]3CCC[C@H]3[P@@](O)(=O)[C@H](Cc4ccccc4)
    NC(=O)OCc5ccccc5; c1ccc(cc1)CC(NC(=O)OCc
    2ccccc2)[P@](=O)(C3CCC[C@H]3C(=O)N[C@@H]
    (Cc4c[nH]c5c4cccc5)C(=O)O)O; c1ccc(cc1)C
    C(NC(=O)OCc2ccccc2)P(=O)(C3CCCC3C(=O)NC(
    Cc4c[nH]c5c4cccc5)C(=O)O)O; OC(=O)[CH](C
    c1c[nH]c2ccccc12)NC(=O)[CH]3CCC[CH]3[P](
    O)(=O)[CH](Cc4ccccc4)NC(=O)OCc5ccccc5; O
    =C(OCc1ccccc1)NC(Cc2ccccc2)P(=O)(O)C5CCC
    C5C(=O)NC(C(=O)O)Cc4c3ccccc3nc4    		 N-({(1S,2R)-2-[(S)-[(1R)-1-{[(BENZYLOXY)CARBONYL]AMINO}-2-PHENYLETHYL](HYDROXY)PHOSPHORYL]CYCLOPENTYL}CARBONYL)-L-TRYPT OPHAN;
    RXPA380
    35303
    RX4
    CHEMBL1235767
    ZINC000013915097    		 3 C21 H31 N4 O8 P InChI=1S/C21H31N4O8P/c1-1
    2(20(30)23-13(2)19(22)29)
    11-34(32,33)17(9-15-7-5-4
    -6-8-15)25-21(31)16(10-18
    (27)28)24-14(3)26/h4-8,12
    -13,16-17H,9-11H2,1-3H3,(
    H2,22,29)(H,23,30)(H,24,2
    6)(H,25,31)(H,27,28)(H,32
    ,33)/t12-,13+,16+,17-/m1/
    s1;
    OCAZUTUOYLAIOA-OSRSDYAFSA-N    		 CC(CP(=O)(C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC
    (=O)C)O)C(=O)NC(C)C(=O)N; O=C(N)C(NC(=O)
    C(C)CP(=O)(O)C(NC(=O)C(NC(=O)C)CC(=O)O)C
    c1ccccc1)C; C[C@H](C[P](O)(=O)[C@H](Cc1c
    cccc1)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N
    [C@@H](C)C(N)=O; C[C@H](C[P@@](=O)([C@H]
    (Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)C)O
    )C(=O)N[C@@H](C)C(=O)N; C[CH](C[P](O)(=O
    )[CH](Cc1ccccc1)NC(=O)[CH](CC(O)=O)NC(C)
    =O)C(=O)N[CH](C)C(N)=O    		 N~2~-acetyl-N-{(1R)-1-[(S)-[(2S)-3-{[(2S)-1-amino-1-oxopropan-2-yl]amino}-2-methyl-3-oxopropyl](hydroxy)phosphoryl]-2-phenylethyl}-L-alpha-asparagine;
    Ac-Asp-(L)Phe(PO2CH2)(L)Ala-Ala-NH2;
    RXP407
    35304
    RX5
    CHEMBL1276678
    DB12416
    ZINC000035328520    		 2 C26 H41 Cl N4 O5 InChI=1S/C26H41ClN4O5/c1-
    28-23(14-19-6-5-12-35-18-
    19)16-30-25(32)31-11-4-8-
    21(17-31)24(20-7-3-9-22(2
    7)15-20)36-13-10-29-26(33
    )34-2/h3,7,9,15,19,21,23-
    24,28H,4-6,8,10-14,16-18H
    2,1-2H3,(H,29,33)(H,30,32
    )/t19-,21-,23+,24+/m1/s1;
    NXWASIVXQMMPLM-ZXMXYHOLSA-N    		 CN[C@H](CNC(=O)N1CCC[C@H](C1)[C@@H](OCCN
    C(=O)OC)c2cccc(Cl)c2)C[C@H]3CCCOC3; Clc1
    cccc(c1)C(OCCNC(=O)OC)C3CCCN(C(=O)NCC(NC
    )CC2CCCOC2)C3; CN[CH](CNC(=O)N1CCC[CH](C
    1)[CH](OCCNC(=O)OC)c2cccc(Cl)c2)C[CH]3CC
    COC3; CNC(CC1CCCOC1)CNC(=O)N2CCCC(C2)C(c
    3cccc(c3)Cl)OCCNC(=O)OC; CN[C@@H](C[C@H]
    1CCCOC1)CNC(=O)N2CCC[C@H](C2)[C@H](c3ccc
    c(c3)Cl)OCCNC(=O)OC    		 methyl (2-{(R)-(3-chlorophenyl)[(3R)-1-({(2S)-2-(methylamino)-3-[(3R)-tetrahydro-2H-pyran-3-yl]propyl}carbamoyl)piperidin-3-yl] methoxy}ethyl)carbamate;
    VTP-27999
    35305
    RX6
    CHEMBL2024248
    ZINC000043169206    		 2 C26 H41 Cl N4 O5 InChI=1S/C26H41ClN4O5/c1-
    28-16-23(14-19-6-5-12-35-
    18-19)30-25(32)31-11-4-8-
    21(17-31)24(20-7-3-9-22(2
    7)15-20)36-13-10-29-26(33
    )34-2/h3,7,9,15,19,21,23-
    24,28H,4-6,8,10-14,16-18H
    2,1-2H3,(H,29,33)(H,30,32
    )/t19-,21-,23+,24+/m1/s1;
    GCNDDOJRCKHYLZ-ZXMXYHOLSA-N    		 Clc1cccc(c1)C(OCCNC(=O)OC)C3CCCN(C(=O)NC
    (CC2CCCOC2)CNC)C3; CNCC(CC1CCCOC1)NC(=O)
    N2CCCC(C2)C(c3cccc(c3)Cl)OCCNC(=O)OC; CN
    C[C@H](C[C@H]1CCCOC1)NC(=O)N2CCC[C@H](C2
    )[C@H](c3cccc(c3)Cl)OCCNC(=O)OC; CNC[CH]
    (C[CH]1CCCOC1)NC(=O)N2CCC[CH](C2)[CH](OC
    CNC(=O)OC)c3cccc(Cl)c3; CNC[C@H](C[C@H]1
    CCCOC1)NC(=O)N2CCC[C@H](C2)[C@@H](OCCNC(
    =O)OC)c3cccc(Cl)c3    		 methyl (2-{(R)-(3-chlorophenyl)[(3R)-1-({(2S)-1-(methylamino)-3-[(3R)-tetrahydro-2H-pyran-3-yl]propan-2-yl}carbamoyl)piperidin-3-yl]methoxy}ethyl)carbamate
    35306
    RX7
    ZINC000000359840    		 3 C10 H17 N O S InChI=1S/C10H17NOS/c1-8-4
    -5-13-9(8)6-11-10(2,3)7-1
    2/h4-5,11-12H,6-7H2,1-3H3;
    IFQLAGXBYFTXBB-UHFFFAOYSA-N    		 Cc1ccsc1CNC(C)(C)CO; c1(c(C)ccs1)CNC(C)(
    C)CO    		 2-methyl-2-{[(3-methylthiophen-2-yl)methyl]amino}propan-1-ol
    35307
    RX8
    CHEMBL383322
    DB06530
    ZINC000028572103    		 18 C17 H22 N4 O2 InChI=1S/C17H22N4O2/c1-4-
    23-9-13-20-14-15(21(13)10
    -17(2,3)22)11-7-5-6-8-12(
    11)19-16(14)18/h5-8,22H,4
    ,9-10H2,1-3H3,(H2,18,19);
    BXNMTOQRYBFHNZ-UHFFFAOYSA-N    		 CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O; CCO
    Cc1nc2c(n1CC(C)(C)O)c3ccccc3nc2N; n3c1cc
    ccc1c2c(nc(n2CC(O)(C)C)COCC)c3N    		 1-[4-amino-2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol;
    R848;
    Resiquimod
    35308
    RX9    		 0 C6 H11 N O2 InChI=1S/C6H11NO2/c1-3-4(
    2)5(7)6(8)9/h3,7H2,1-2H3,
    (H,8,9)/b5-4+;
    XORZEQZOEIWCJH-SNAWJCMRSA-N    		 CCC(C)=C(N)C(O)=O; CC/C(=C(\C(=O)O)/N)/C
    ; CC/C(C)=C(/N)C(O)=O; CCC(=C(C(=O)O)N)C    		 Dehydroisoleucine;
    (E)-2-azanyl-3-methyl-pent-2-enoic acid
    35309
    RXA
    CHEMBL206435
    ZINC000001599708    		 1 C9 H5 N O3 InChI=1S/C9H5NO3/c11-7-5-
    3-1-2-4-6(5)8(12)10-9(7)1
    3/h1-4H,(H,10,12,13);
    YIOFGHHAURBGSJ-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)C(=O)NC2=O; O=C1NC(=O)c2
    ccccc2C1=O; O=C2c1c(cccc1)C(=O)C(=O)N2    		 isoquinoline-1,3,4(2H)-trione
    35310
    RXB
    DB08497
    ZINC000013683220    		 2 C19 H14 N2 O6 InChI=1S/C19H14N2O6/c1-10
    (22)27-16(11-6-3-2-4-7-11
    )19(26)20-13-9-5-8-12-14(
    13)15(23)18(25)21-17(12)2
    4/h2-9,16H,1H3,(H,20,26)(
    H,21,24,25)/t16-/m0/s1;
    NKBDSMREMMRFSI-INIZCTEOSA-N    		 CC(=O)O[C@@H](c1ccccc1)C(=O)Nc2cccc3c2C(
    =O)C(=O)NC3=O; CC(=O)O[C@H](C(=O)Nc1cccc
    2C(=O)NC(=O)C(=O)c12)c3ccccc3; CC(=O)O[C
    H](C(=O)Nc1cccc2C(=O)NC(=O)C(=O)c12)c3cc
    ccc3; CC(=O)OC(c1ccccc1)C(=O)Nc2cccc3c2C
    (=O)C(=O)NC3=O; O=C(OC(c1ccccc1)C(=O)Nc2
    cccc3c2C(=O)C(=O)NC3=O)C    		 (1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate
    35311
    RXC
    DB08498
    ZINC000039127174    		 2 C19 H13 Cl N2 O6 InChI=1S/C19H13ClN2O6/c1-
    9(23)28-16(10-4-2-5-11(20
    )8-10)19(27)21-13-7-3-6-1
    2-14(13)15(24)18(26)22-17
    (12)25/h2-8,16H,1H3,(H,21
    ,27)(H,22,25,26)/t16-/m0/
    s1;
    OVSAMUIBGQSLDC-INIZCTEOSA-N    		 Clc1cccc(c1)C(OC(=O)C)C(=O)Nc2cccc3c2C(=
    O)C(=O)NC3=O; CC(=O)O[CH](C(=O)Nc1cccc2C
    (=O)NC(=O)C(=O)c12)c3cccc(Cl)c3; CC(=O)O
    C(c1cccc(c1)Cl)C(=O)Nc2cccc3c2C(=O)C(=O)
    NC3=O; CC(=O)O[C@@H](c1cccc(c1)Cl)C(=O)N
    c2cccc3c2C(=O)C(=O)NC3=O; CC(=O)O[C@H](C
    (=O)Nc1cccc2C(=O)NC(=O)C(=O)c12)c3cccc(C
    l)c3    		 (1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate
    35312
    RXD
    DB08499
    ZINC000039127317    		 1 C21 H18 F N3 O6 InChI=1S/C21H18FN3O6/c22-
    8-9-31-14-3-1-2-12(10-14)
    23-17(26)6-7-18(27)24-13-
    4-5-15-16(11-13)19(28)21(
    30)25-20(15)29/h1-5,10-11
    H,6-9H2,(H,23,26)(H,24,27
    )(H,25,29,30);
    DQXBKUVWJSZHSI-UHFFFAOYSA-N    		 c1cc(cc(c1)OCCF)NC(=O)CCC(=O)Nc2ccc3c(c2
    )C(=O)C(=O)NC3=O; FCCOc1cccc(c1)NC(=O)CC
    C(=O)Nc2ccc3C(=O)NC(=O)C(=O)c3c2; FCCOc1
    cccc(NC(=O)CCC(=O)Nc2ccc3C(=O)NC(=O)C(=O
    )c3c2)c1    		 N-[3-(2-fluoroethoxy)phenyl]-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide
    35313
    RXE
    CHEMBL5195963    		 3 C23 H22 Br4 Cl2 N4 O2 InChI=1S/C23H22Br4Cl2N4O2
    /c24-18-19(25)21(27)23-22
    (20(18)26)32-12-33(23)10-
    2-1-8-30-16(34)5-6-17(35)
    31-9-7-13-3-4-14(28)15(29
    )11-13/h3-4,11-12H,1-2,5-
    10H2,(H,30,34)(H,31,35);
    HHGOOXRIHBVNFX-UHFFFAOYSA-N    		 c1cc(c(cc1CCNC(=O)CCC(=O)NCCCCn2cnc3c2c(
    c(c(c3Br)Br)Br)Br)Cl)Cl; Clc1ccc(CCNC(=O
    )CCC(=O)NCCCCn2cnc3c(Br)c(Br)c(Br)c(Br)c
    23)cc1Cl    		 ~{N}'-[2-(3,4-dichlorophenyl)ethyl]-~{N}-[4-[4,5,6,7-tetrakis(bromanyl)benzimidazol-1-yl]butyl]butanediamide;
    KN2
    35314
    RXF
    CHEMBL1885280
    ZINC000002566361    		 8 C15 H18 N6 O6 S InChI=1S/C15H18N6O6S/c1-4
    -27-15-19-12(16-2)17-13(2
    0-15)18-14(23)21-28(24,25
    )10-8-6-5-7-9(10)11(22)26
    -3/h5-8H,4H2,1-3H3,(H3,16
    ,17,18,19,20,21,23);
    ZINJLDJMHCUBIP-UHFFFAOYSA-N    		 CCOc1nc(nc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(
    =O)OC)NC; CCOc1nc(NC)nc(NC(=O)N[S](=O)(=
    O)c2ccccc2C(=O)OC)n1    		 methyl 2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]benzoate;
    Ethametsulfuron methyl
    35315
    RXG    		 1 C12 H10 F N O2 InChI=1S/C12H10FNO2/c13-1
    0-3-5-11(6-4-10)16-9-12(1
    5)14-7-1-2-8-14/h1-8H,9H2;
    ACRFZYHPFRBKAZ-UHFFFAOYSA-N    		 c1ccn(c1)C(=O)COc2ccc(cc2)F; C(Oc1ccc(cc
    1)F)C(=O)n2cccc2; Fc1ccc(OCC(=O)n2cccc2)
    cc1    		 2-(4-fluorophenoxy)-1-(1H-pyrrol-1-yl)ethan-1-one
    35316
    RXH
    CHEMBL1823699
    ZINC000021986245    		 1 C15 H16 O3 InChI=1S/C15H16O3/c1-10(1
    5(16)18-3)11-4-5-13-9-14(
    17-2)7-6-12(13)8-11/h4-10
    H,1-3H3/t10-/m0/s1;
    ZFYFBPCRUQZGJE-JTQLQIEISA-N    		 CC(c1ccc2cc(ccc2c1)OC)C(=O)OC; COC(=O)[C
    @@H](C)c1ccc2cc(OC)ccc2c1; COC(=O)[CH](C
    )c1ccc2cc(OC)ccc2c1; C[C@@H](c1ccc2cc(cc
    c2c1)OC)C(=O)OC    		 Naproxen Methyl Ester;
    Methyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;
    (S)-Methyl 2-(6-methoxynaphthalen-2-yl)propanoate;
    (S)-Naproxen Methyl Ester;
    methyl-naproxen;
    35317
    RXI    		 1 C18 H20 N6 O4 InChI=1S/C18H20N6O4/c1-10
    -21-22-15-9-24(14(17(26)2
    7)8-23(10)15)16(25)11-2-4
    -12(5-3-11)19-18(28)20-13
    -6-7-13/h2-5,13-14H,6-9H2
    ,1H3,(H,26,27)(H2,19,20,2
    8)/t14-/m0/s1;
    NVNVGIHHTGVADY-AWEZNQCLSA-N    		 Cc1nnc2n1CC(N(C2)C(=O)c3ccc(cc3)NC(=O)NC
    4CC4)C(=O)O; O=C(NC1CC1)Nc1ccc(cc1)C(=O)
    N1Cc2nnc(C)n2CC1C(=O)O; Cc1nnc2n1C[C@H](
    N(C2)C(=O)c3ccc(cc3)NC(=O)NC4CC4)C(=O)O;
    Cc1nnc2CN([CH](Cn12)C(O)=O)C(=O)c3ccc(N
    C(=O)NC4CC4)cc3; Cc1nnc2CN([C@@H](Cn12)C
    (O)=O)C(=O)c3ccc(NC(=O)NC4CC4)cc3    		 (6~{S})-7-[4-(cyclopropylcarbamoylamino)phenyl]carbonyl-3-methyl-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
    35318
    RXJ
    ZINC000000236863    		 2 C12 H15 N3 InChI=1S/C12H15N3/c1-14-6
    -8-15(9-7-14)12-4-2-11(10
    -13)3-5-12/h2-5H,6-9H2,1H
    3;
    ZSDPKKGOSKXEHN-UHFFFAOYSA-N    		 N2(c1ccc(cc1)C#N)CCN(CC2)C; CN1CCN(CC1)c
    2ccc(cc2)C#N    		 4-(4-methylpiperazin-1-yl)benzonitrile
    35319
    RXK
    ZINC000012358763    		 1 C7 H12 O2 InChI=1S/C7H12O2/c8-7(9)6
    -4-2-1-3-5-6/h6H,1-5H2,(H
    ,8,9);
    NZNMSOFKMUBTKW-UHFFFAOYSA-N    		 OC(=O)C1CCCCC1; C1CCC(CC1)C(=O)O cyclohexanecarboxylic acid
    35320
    RXL    		 0 C5 H9 N O2 InChI=1S/C5H9NO2/c1-3(2)4
    (6)5(7)8/h6H2,1-2H3,(H,7,
    8);
    MNDXTFKURVNNSY-UHFFFAOYSA-N    		 CC(=C(C(=O)O)N)C; CC(C)=C(N)C(O)=O Dehydrovaline;
    2-azanyl-3-methyl-but-2-enoic acid
    35321
    RXM
    CHEMBL1617
    DB01220
    ZINC000169621200    		 2 C43 H51 N3 O11 InChI=1S/C43H51N3O11/c1-1
    9-14-16-46-28(18-19)44-32
    -29-30-37(50)25(7)40-31(2
    9)41(52)43(9,57-40)55-17-
    15-27(54-10)22(4)39(56-26
    (8)47)24(6)36(49)23(5)35(
    48)20(2)12-11-13-21(3)42(
    53)45-33(34(32)46)38(30)5
    1/h11-18,20,22-24,27,35-3
    6,39,48-51H,1-10H3,(H,45,
    53)/b12-11+,17-15+,21-13-
    /t20-,22+,23+,24+,27-,35-
    ,36+,39+,43-/m0/s1;
    NZCRJKRKKOLAOJ-XRCRFVBUSA-N    		 N4C(=O)C(C)=CC=CC(C)C(C(C)C(C(C)C(C(C)C(
    C=COC1(C(=O)c2c(O1)c(c(c5c2c6nc3cc(C)ccn
    3c6c4c5O)O)C)C)OC)OC(C)=O)O)O; CO[C@H]1\
    C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\
    C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H]
    (O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C)c5n
    6ccc(C)cc6nc5c4c3C2=O; Cc1ccn2c(c1)nc3c2
    c4c(c5c3c6c(c(c5O)C)OC(C6=O)(OC=CC(C(C(C
    (C(C(C(C(C=CC=C(C(=O)N4)C)C)O)C)O)C)OC(=
    O)C)C)OC)C)O; CO[CH]1C=CO[C]2(C)Oc3c(C)c
    (O)c4c(O)c(NC(=O)C(=CC=C[CH](C)[CH](O)[C
    H](C)[CH](O)[CH](C)[CH](OC(C)=O)[CH]1C)C
    )c5n6ccc(C)cc6nc5c4c3C2=O; Cc1ccn2c(c1)n
    c3c2c4c(c5c3c6c(c(c5O)C)O[C@@](C6=O)(O/C
    =C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@
    H]([C@H]([C@H](/C=C/C=C(\C(=O)N4)/C)C)O)
    C)O)C)OC(=O)C)C)OC)C)O    		 (2S,16Z,18E,20S,21S,22R,23R,24R,25S,26R,27S,28E)-5,6,21,23-tetrahydroxy-27-methoxy-2,4,11,16,20,22,24,26-octamethyl-1,1 5-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)furo[2'',3'':7',8']naphtho[1',2':4,5]imidazo[1,2-a]pyridin-2 5-yl acetate;
    Rifaximin
    35322
    RXN
    CHEMBL5202859    		 4 C24 H22 Cl N5 O4 InChI=1S/C24H22ClN5O4/c1-
    28-17-8-7-15(25)11-19(17)
    34-13-18(23(28)32)29-10-9
    -16-20(24(29)33)27-30(21(
    16)22(26)31)12-14-5-3-2-4
    -6-14/h2-8,11,18H,9-10,12
    -13H2,1H3,(H2,26,31)/t18-
    /m0/s1;
    KIBQDIDFPAQGOU-SFHVURJKSA-N    		 CN1C(=O)[CH](COc2cc(Cl)ccc12)N3CCc4c(nn(
    Cc5ccccc5)c4C(N)=O)C3=O; CN1C(=O)[C@H](C
    Oc2cc(Cl)ccc12)N3CCc4c(nn(Cc5ccccc5)c4C(
    N)=O)C3=O; CN1c2ccc(cc2OC[C@@H](C1=O)N3C
    Cc4c(nn(c4C(=O)N)Cc5ccccc5)C3=O)Cl; CN1c
    2ccc(cc2OCC(C1=O)N3CCc4c(nn(c4C(=O)N)Cc5
    ccccc5)C3=O)Cl    		 (S)-2-benzyl-6-(8-chloro-5-methyl-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]oxazepin-3-yl)-7-oxo-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-c]pyridine-3-carboxamide;
    6-[(3S)-8-chloranyl-5-methyl-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-7-oxidanylidene-2-(phenylmethyl)-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxamide;
    LIJTF500025
    35323
    RXO    		 2 C6 H6 As N O3 InChI=1S/C6H6AsNO3/c7-4-1
    -2-6(9)5(3-4)8(10)11/h1-3
    ,9H,7H2;
    POYWCBSQXBGKKH-UHFFFAOYSA-N    		 c1cc(c(cc1[AsH2])[N+](=O)[O-])O; O=[N+](
    [O-])c1cc(ccc1O)[AsH2]; Oc1ccc([AsH2])cc
    1[N+]([O-])=O    		 4-arsanyl-2-nitrophenol
    35324
    RXP
    DB04318
    ZINC000026576087    		 6 C39 H43 N4 O6 P InChI=1S/C39H43N4O6P/c40-
    37(44)35(24-32-25-41-34-2
    2-11-10-21-33(32)34)42-38
    (45)31(20-12-19-28-13-4-1
    -5-14-28)27-50(47,48)36(2
    3-29-15-6-2-7-16-29)43-39
    (46)49-26-30-17-8-3-9-18-
    30/h1-11,13-18,21-22,25,3
    1,35-36,41H,12,19-20,23-2
    4,26-27H2,(H2,40,44)(H,42
    ,45)(H,43,46)(H,47,48)/t3
    1-,35+,36+/m1/s1;
    YQEMFOGNUTYMTJ-JNBVYXHXSA-N    		 c1ccc(cc1)CCCC(CP(=O)(C(Cc2ccccc2)NC(=O)
    OCc3ccccc3)O)C(=O)NC(Cc4c[nH]c5c4cccc5)C
    (=O)N; c1ccc(cc1)CCC[C@H](C[P@@](=O)([C@
    @H](Cc2ccccc2)NC(=O)OCc3ccccc3)O)C(=O)N[
    C@@H](Cc4c[nH]c5c4cccc5)C(=O)N; NC(=O)[C
    H](Cc1c[nH]c2ccccc12)NC(=O)[CH](CCCc3ccc
    cc3)C[P](O)(=O)[CH](Cc4ccccc4)NC(=O)OCc5
    ccccc5; O=C(OCc1ccccc1)NC(Cc2ccccc2)P(=O
    )(O)CC(C(=O)NC(C(=O)N)Cc4c3ccccc3nc4)CCC
    c5ccccc5; NC(=O)[C@H](Cc1c[nH]c2ccccc12)
    NC(=O)[C@H](CCCc3ccccc3)C[P@@](O)(=O)[C@
    @H](Cc4ccccc4)NC(=O)OCc5ccccc5    		 1-BENZYLOXYCARBONYLAMINO-2-PHENYL-ETHYL)-{2-[1-CARBAMOYL-2-(1H-INDOL-3-YL)-ETHYLCARBAMOYL]-5-PHENYL-PENTYL}-PHOSPHINIC ACID
    35325
    RXQ
    CHEMBL4852271    		 1 C26 H16 Cl F2 N3 O3 S InChI=1S/C26H16ClF2N3O3S/
    c27-17-8-6-15(7-9-17)16-1
    2-19-20(14-31-26(19)30-13
    -16)25(33)23-21(28)10-11-
    22(24(23)29)32-36(34,35)1
    8-4-2-1-3-5-18/h1-14,32H,
    (H,30,31);
    RITQXDGVBQEJQA-UHFFFAOYSA-N    		 c1ccc(cc1)S(=O)(=O)Nc2ccc(c(c2F)C(=O)c3c
    [nH]c4c3cc(cn4)c5ccc(cc5)Cl)F; Fc1ccc(N[
    S](=O)(=O)c2ccccc2)c(F)c1C(=O)c3c[nH]c4n
    cc(cc34)c5ccc(Cl)cc5    		 N-[3-[5-(4-Chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]benzenesulfonamide;
    N-[3-[[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl]-2,4-bis(fluoranyl)phenyl]benzenesulfonamide;
    LIJTF500127
    35326
    RXR    		 2 C10 H18 N O S2 InChI=1S/C10H19NOS2/c1-9(
    2)7(5-13)8(6-14)10(3,4)11
    (9)12/h12-14H,5-6H2,1-4H3;
    PZEXYXPQVHSRCF-UHFFFAOYSA-N    		 CC1(C(=C(C(N1[O])(C)C)CS)CS)C; CC1(C)N([
    O])C(C)(C)C(=C1CS)CS; ON1C(C(=C(CS)C1(C)
    C)CS)(C)C    		 [2,2,5,5-tetramethyl-3,4-bis(sulfanylmethyl)-2,5-dihydro-1H-pyrrol-1-yl]oxidanyl radical;
    3,4-bis(thiomethyl)-2,2,5,5-tetramethyl-1H-Pyrrol-1-yloxyl radical
    35327
    RXS
    ZINC000019431823    		 2 C12 H11 N3 InChI=1S/C12H11N3/c1-10-1
    4-5-6-15(10)9-12-4-2-3-11
    (7-12)8-13/h2-7H,9H2,1H3;
    HMXUYPBDUYSWMA-UHFFFAOYSA-N    		 n2(Cc1cc(ccc1)C#N)c(ncc2)C; Cc1nccn1Cc2c
    ccc(c2)C#N    		 3-[(2-methyl-1H-imidazol-1-yl)methyl]benzonitrile
    35328
    RXT
    CHEMBL1789941
    DB08877
    ZINC000043207851    		 13 C17 H18 N6 InChI=1S/C17H18N6/c18-7-5
    -15(12-3-1-2-4-12)23-10-1
    3(9-22-23)16-14-6-8-19-17
    (14)21-11-20-16/h6,8-12,1
    5H,1-5H2,(H,19,20,21)/t15
    -/m1/s1;
    HFNKQEVNSGCOJV-OAHLLOKOSA-N    		 N#CC[CH](C1CCCC1)n2cc(cn2)c3ncnc4[nH]ccc
    34; N#CCC(n1ncc(c1)c3ncnc2c3ccn2)C4CCCC4
    ; N#CC[C@H](C1CCCC1)n2cc(cn2)c3ncnc4[nH]
    ccc34; c1c[nH]c2c1c(ncn2)c3cnn(c3)[C@H](
    CC#N)C4CCCC4; c1c[nH]c2c1c(ncn2)c3cnn(c3
    )C(CC#N)C4CCCC4    		 (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile;
    Ruxolitinib
    35329
    RXU    		 2 C24 H27 Cl N4 O2 InChI=1S/C24H27ClN4O2/c1-
    26-22(30)14-28-13-17-6-7-
    18(25)10-20(17)24(15-28)8
    -9-29(23(24)31)21-12-27-1
    1-16-4-2-3-5-19(16)21/h6-
    7,10-12H,2-5,8-9,13-15H2,
    1H3,(H,26,30)/t24-/m1/s1;
    HGSRDUTVEZMNMN-XMMPIXPASA-N    		 CNC(=O)CN1Cc2ccc(Cl)cc2[C]3(CCN(C3=O)c4c
    ncc5CCCCc45)C1; CNC(=O)CN1Cc2ccc(Cl)cc2C
    2(CCN(C2=O)c2cncc3CCCCc32)C1; CNC(=O)CN1
    Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4CCCC5)
    Cl; CNC(=O)CN1Cc2ccc(cc2[C@]3(C1)CCN(C3=
    O)c4cncc5c4CCCC5)Cl; CNC(=O)CN1Cc2ccc(Cl
    )cc2[C@@]3(CCN(C3=O)c4cncc5CCCCc45)C1    		 2-[(3'S)-6-chloro-2'-oxo-1'-(5,6,7,8-tetrahydroisoquinolin-4-yl)-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylacetamide
    35330
    RXV
    CHEMBL1235773
    ZINC000058650072    		 5 C25 H27 N5 O2 S InChI=1S/C25H27N5O2S/c1-3
    1-20-2-3-23-22(11-20)21(1
    7(12-26)13-29-23)6-9-30-7
    -4-18(5-8-30)27-14-19-10-
    25-24(15-28-19)32-16-33-2
    5/h2-3,10-11,13,15,18,27H
    ,4-9,14,16H2,1H3;
    NKXJSCXEAVZSMF-UHFFFAOYSA-N    		 COc1ccc2c(c1)c(c(cn2)C#N)CCN3CCC(CC3)NCc
    4cc5c(cn4)OCS5; COc1ccc2ncc(C#N)c(CCN3CC
    C(CC3)NCc4cc5SCOc5cn4)c2c1; N#Cc2cnc1c(c
    c(OC)cc1)c2CCN5CCC(NCc3ncc4OCSc4c3)CC5    		 6-METHOXY-4-(2-{4-[([1,3]OXATHIOLO[5,4-C]PYRIDIN-6-YLMETHYL)AMINO]PIPERIDIN-1-YL}ETHYL)QUINOLINE-3-CARBONITRILE
    35331
    RXW
    CHEMBL5081717
    ZINC000169945583    		 1 C8 H9 B N2 O2 InChI=1S/C8H9BN2O2/c1-5-2
    -6-4-10-11-8(6)3-7(5)9(12
    )13/h2-4,12-13H,1H3,(H,10
    ,11);
    FVSYCXICBAFOGW-UHFFFAOYSA-N    		 Cc1cc2cn[nH]c2cc1B(O)O; B(c1cc2c(cc1C)cn
    [nH]2)(O)O    		 (5-methyl-1H-indazol-6-yl)boronic acid;
    5-Methyl-1H-indazole-6-boronic acid;
    5-METHYL-1H-INDAZOL-6-YL-6-BORONIC ACID;
    Boronic acid, B-(5-methyl-1H-indazol-6-yl)-
    35332
    RXX    		 2 C14 H13 N7 O S InChI=1S/C14H13N7OS/c1-7-
    2-3-9(22-7)13-18-8(5-23-1
    3)4-21-6-17-10-11(15)19-1
    4(16)20-12(10)21/h2-3,5-6
    H,4H2,1H3,(H4,15,16,19,20
    );
    RYLGZXYODNRSDR-UHFFFAOYSA-N    		 Cc1ccc(o1)c2nc(cs2)Cn3cnc4c3nc(nc4N)N; C
    c1oc(cc1)c2scc(Cn3cnc4c(N)nc(N)nc34)n2;
    Nc1nc(N)nc2c1ncn2Cc1csc(n1)c1oc(C)cc1    		 9-{[(2P)-2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methyl}-9H-purine-2,6-diamine
    35333
    RXY
    ZINC000085581141    		 23 C39 H74 N O8 P InChI=1S/C39H74NO8P/c1-3-
    5-7-9-11-13-15-17-18-20-2
    2-24-26-28-30-32-39(42)48
    -37(36-47-49(43,44)46-34-
    33-40)35-45-38(41)31-29-2
    7-25-23-21-19-16-14-12-10
    -8-6-4-2/h14,16-18,37H,3-
    13,15,19-36,40H2,1-2H3,(H
    ,43,44)/b16-14-,18-17-/t3
    7-/m1/s1;
    RAMNOXDFBNFSFC-AVWHJSSGSA-N    		 CCCCCCCCC=CCCCCCCCC(=O)O[CH](COC(=O)CCCC
    CCCC=CCCCCCC)CO[P](O)(=O)OCCN; CCCCCCCCC
    =CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC
    )COP(=O)(O)OCCN; CCCCCCCC/C=C\CCCCCCCC(=
    O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COP(=
    O)(O)OCCN; CCCCCCCC\C=C/CCCCCCCC(=O)O[C@
    H](COC(=O)CCCCCCC\C=C/CCCCCC)CO[P](O)(=O
    )OCCN; CCCCCCCC\C=C/CCCCCCCC(=O)OC(COP(=
    O)(O)OCCN)COC(=O)CCCCCCC[C@H]=CCCCCCC    		 (7Z,19R,22R)-25-amino-22-hydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphapentacos-7-en-19-yl (9Z)-octadec-9-enoate
    35334
    RXZ
    CHEMBL5074274    		 1 C27 H24 F3 N5 O2 InChI=1S/C27H24F3N5O2/c28
    -27(29,30)20-4-5-23(35-15
    -13-34(14-16-35)18-21-3-1
    -2-10-32-21)22(17-20)33-2
    6(36)25-7-6-24(37-25)19-8
    -11-31-12-9-19/h1-12,17H,
    13-16,18H2,(H,33,36);
    VURLRACCOCGFDB-UHFFFAOYSA-N    		 FC(F)(F)c1ccc(N2CCN(CC2)Cc3ccccn3)c(NC(=
    O)c4oc(cc4)c5ccncc5)c1; c1ccnc(c1)CN2CCN
    (CC2)c3ccc(cc3NC(=O)c4ccc(o4)c5ccncc5)C(
    F)(F)F    		 SPHINX31
    35335
    RY    		 0 C9 H16 N3 O8 P InChI=1S/C9H16N3O8P/c10-5
    -1-2-12(9(15)11-5)8-7(14)
    6(13)4(20-8)3-19-21(16,17
    )18/h1,4,6-8,13-14H,2-3,1
    0H2,(H,11,15)(H2,16,17,18
    )/t4-,6-,7-,8-/m1/s1;
    NWPXZYGTNOANAA-XVFCMESISA-N    		 NC1=CCN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)
    [CH]2O)C(=O)N1; NC1=CCN([C@@H]2O[C@H](CO
    [P](O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1; C1
    C=C(NC(=O)N1C2C(C(C(O2)COP(=O)(O)O)O)O)N
    ; C1C=C(NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H
    ](O2)COP(=O)(O)O)O)O)N; P(O)(OCC1OC(C(C1
    O)O)N2CC=C(NC2=O)N)(O)=O    		 5'-3,6-dihydrocytidylic acid
    35336
    RY0    		 1 C22 H20 Cl N3 O2 S InChI=1S/C22H20ClN3O2S/c2
    3-16-5-7-18(8-6-16)28-22(
    9-2-10-22)21(27)26-17-4-1
    -3-14(11-17)15-12-19(20(2
    4)25)29-13-15/h1,3-8,11-1
    3H,2,9-10H2,(H3,24,25)(H,
    26,27);
    RSYXQFCNAHJFNA-UHFFFAOYSA-N    		 [H]/N=C(\c1cc(cs1)c2cccc(c2)NC(=O)C3(CCC
    3)Oc4ccc(cc4)Cl)/N; c1cc(cc(c1)NC(=O)C2(
    CCC2)Oc3ccc(cc3)Cl)c4cc(sc4)C(=N)N; NC(=
    N)c1scc(c1)c2cccc(NC(=O)C3(CCC3)Oc4ccc(C
    l)cc4)c2    		 ~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-1-(4-chloranylphenoxy)cyclobutane-1-carboxamide
    35337
    RY2
    CHEMBL5083690
    ZINC000169743645    		 1 C7 H7 B N4 O2 InChI=1S/C7H7BN4O2/c13-8(
    14)6-3-1-2-5(4-6)7-9-11-1
    2-10-7/h1-4,13-14H,(H,9,1
    0,11,12);
    XMJKBDSKRITXBW-UHFFFAOYSA-N    		 B(c1cccc(c1)c2n[nH]nn2)(O)O; OB(O)c1cccc
    (c1)c2n[nH]nn2    		 (3-(1H-tetrazol-5-yl)phenyl)boronic acid;
    [3-(2H-1,2,3,4-tetrazol-5-yl)phenyl]boronic acid;
    3-(1H-Tetrazol-5-yl)phenylboronic Acid;
    3-(2H-Tetrazol-5-yl)-phenyl-boronic acid;
    3-(TETRAZOL-5-YL)PHENYLBORONIC ACID;
    Boronic acid,B-[3-(2H-tetrazol-5-yl)phenyl]-
    35338
    RY3    		 1 C12 H15 N O7 InChI=1S/C12H15NO7/c1-6-9
    (14)10(15)11(16)12(19-6)2
    0-8-4-2-7(3-5-8)13(17)18/
    h2-6,9-12,14-16H,1H3/t6-,
    9-,10+,11+,12-/m0/s1;
    YILIDCGSXCGACV-UOAXWKJLSA-N    		 CC1C(C(C(C(O1)Oc2ccc(cc2)[N+](=O)[O-])O)
    O)O; C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1
    )Oc2ccc(cc2)[N+](=O)[O-])O)O)O; C[CH]1O[
    CH](Oc2ccc(cc2)[N+]([O-])=O)[CH](O)[CH](
    O)[CH]1O; C[C@@H]1O[C@@H](Oc2ccc(cc2)[N+
    ]([O-])=O)[C@H](O)[C@H](O)[C@H]1O    		 (2S,3R,4R,5R,6S)-2-methyl-6-[4-[oxidanyl(oxidanylidene)-$l^4-azanyl]phenoxy]oxane-3,4,5-triol
    35339
    RY4
    ZINC000001494962    		 5 C8 H12 N2 O2 S InChI=1S/C8H12N2O2S/c1-13
    (11,12)10-8-4-2-7(6-9)3-5
    -8/h2-5,10H,6,9H2,1H3;
    IZJVPNBRAKIMBK-UHFFFAOYSA-N    		 C[S](=O)(=O)Nc1ccc(CN)cc1; N(S(C)(=O)=O)
    c1ccc(cc1)CN; CS(=O)(=O)Nc1ccc(cc1)CN    		 N-[4-(aminomethyl)phenyl]methanesulfonamide
    35340
    RY5    		 1 C15 H12 Cl N3 O3 InChI=1S/C15H12ClN3O3/c16
    -10-1-2-12-9(7-10)3-5-15(
    12)13(20)19(14(21)17-15)8
    -11-4-6-22-18-11/h1-2,4,6
    -7H,3,5,8H2,(H,17,21)/t15
    -/m0/s1;
    BIZQWNOTOCHPKD-HNNXBMFYSA-N    		 Clc1ccc2c(CC[C]23NC(=O)N(Cc4ccon4)C3=O)c
    1; c1cc2c(cc1Cl)CC[C@@]23C(=O)N(C(=O)N3)
    Cc4ccon4; Clc1ccc2c(CC[C@]23NC(=O)N(Cc4c
    con4)C3=O)c1; c1cc2c(cc1Cl)CCC23C(=O)N(C
    (=O)N3)Cc4ccon4    		 (3~{S})-6-chloranyl-3'-(1,2-oxazol-3-ylmethyl)spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
    35341
    RY6    		 2 C18 H17 N3 O5 InChI=1S/C18H17N3O5/c19-1
    8(26)20-10-6-4-9(5-7-10)1
    6(23)21-15-11-2-1-3-14(22
    )12(11)8-13(15)17(24)25/h
    1-7,13,15,22H,8H2,(H,21,2
    3)(H,24,25)(H3,19,20,26)/
    t13-,15+/m0/s1;
    UYUBQOHPPHHZPI-DZGCQCFKSA-N    		 NC(=O)Nc1ccc(cc1)C(=O)NC1c2cccc(O)c2CC1C
    (=O)O; NC(=O)Nc1ccc(cc1)C(=O)N[CH]2[CH](
    Cc3c(O)cccc23)C(O)=O; NC(=O)Nc1ccc(cc1)C
    (=O)N[C@H]2[C@H](Cc3c(O)cccc23)C(O)=O; c
    1cc2c(c(c1)O)CC(C2NC(=O)c3ccc(cc3)NC(=O)
    N)C(=O)O; c1cc2c(c(c1)O)C[C@@H]([C@@H]2N
    C(=O)c3ccc(cc3)NC(=O)N)C(=O)O    		 (1S,2S)-1-(4-carbamamidobenzamido)-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
    35342
    RY7    		 5 C13 H25 N O8 InChI=1S/C13H25NO8/c1-4-7
    (10(18)12(20)13(21)22-4)1
    4-6-2-5(3-15)8(16)11(19)9
    (6)17/h4-21H,2-3H2,1H3/t4
    -,5-,6+,7-,8-,9+,10+,11+,
    12-,13+/m1/s1;
    PFUNPXBPUXETIR-KJEWDVBSSA-N    		 C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1
    N[C@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2
    O; CC1C(C(C(C(O1)O)O)O)NC2CC(C(C(C2O)O)O
    )CO; C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1
    )O)O)O)N[C@H]2C[C@@H]([C@H]([C@@H]([C@H]
    2O)O)O)CO; C[CH]1O[CH](O)[CH](O)[CH](O)[
    CH]1N[CH]2C[CH](CO)[CH](O)[CH](O)[CH]2O;
    C1(CC(C(C(C1O)O)O)CO)NC2C(C(C(O)OC2C)O)
    O    		 4,6-dideoxy-4-{[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino}-alpha-D-glucopyranose
    35343
    RY8    		 6 C19 H19 N3 O3 S2 InChI=1S/C19H19N3O3S2/c1-
    11-8-16(27(20,24)25)9-17(
    12(11)2)22-19(23)15-6-4-1
    4(5-7-15)18-10-26-13(3)21
    -18/h4-10H,1-3H3,(H,22,23
    )(H2,20,24,25);
    GGIKQVGRVUTAKR-UHFFFAOYSA-N    		 Cc1scc(n1)c2ccc(cc2)C(=O)Nc3cc(cc(C)c3C)
    [S](N)(=O)=O; Cc1cc(cc(c1C)NC(=O)c2ccc(c
    c2)c3csc(n3)C)S(=O)(=O)N    		 N-(2,3-dimethyl-5-sulfamoylphenyl)-4-(2-methylthiazol-4-yl)benzamide
    35344
    RYA    		 2 C17 H15 F2 N5 O2 InChI=1S/C17H15F2N5O2/c1-
    4-5-24-9(2)16(26)23(3)13-
    8-20-17(22-15(13)24)21-10
    -6-11(18)14(25)12(19)7-10
    /h1,6-9,25H,5H2,2-3H3,(H,
    20,21,22)/t9-/m1/s1;
    DYKLQWQETZOVEI-SECBINFHSA-N    		 CC1C(=O)N(c2cnc(nc2N1CC#C)Nc3cc(c(c(c3)F
    )O)F)C; C[CH]1N(CC#C)c2nc(Nc3cc(F)c(O)c(
    F)c3)ncc2N(C)C1=O; C[C@H]1N(CC#C)c2nc(Nc
    3cc(F)c(O)c(F)c3)ncc2N(C)C1=O; C[C@@H]1C
    (=O)N(c2cnc(nc2N1CC#C)Nc3cc(c(c(c3)F)O)F
    )C    		 (7~{R})-2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-5,7-dimethyl-8-prop-2-ynyl-7~{H}-pteridin-6-one
    35345
    RYB    		 2 C30 H32 Cl N5 O4 S InChI=1S/C30H32ClN5O4S/c1
    -34(2)11-12-40-24-6-4-21-
    15-33-16-27(25(21)14-24)3
    6-10-9-30(28(36)37)19-35(
    17-22-3-5-23(31)13-26(22)
    30)41(38,39)20-29(18-32)7
    -8-29/h3-6,13-16H,7-12,17
    ,19-20H2,1-2H3/t30-/m1/s1;
    FLBSSPVVUCLCOS-SSEXGKCCSA-N    		 CN(C)CCOc1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)
    CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N;
    CN(C)CCOc1ccc2cncc(N3CC[C@]4(CN(Cc5ccc(C
    l)cc45)[S](=O)(=O)CC6(CC6)C#N)C3=O)c2c1;
    CN(C)CCOc1ccc2cncc(c2c1)N3CCC4(C3=O)CN(
    Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N; CN(
    C)CCOc1ccc2cncc(N3CC[C]4(CN(Cc5ccc(Cl)cc
    45)[S](=O)(=O)CC6(CC6)C#N)C3=O)c2c1; CN(
    C)CCOc1cc2c(cc1)cncc2N1CCC2(CN(Cc3ccc(Cl
    )cc32)S(=O)(=O)CC2(C#N)CC2)C1=O    		 1-{[(3'S)-6-chloro-1'-{6-[2-(dimethylamino)ethoxy]isoquinolin-4-yl}-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidine]-2(3H)-sulfonyl]methyl}cyclopropane-1-carbonitrile
    35346
    RYC    		 1 C18 H17 N3 O5 InChI=1S/C18H17N3O5/c19-1
    8(26)20-10-6-4-9(5-7-10)1
    6(23)21-15-11-2-1-3-14(22
    )12(11)8-13(15)17(24)25/h
    1-7,13,15,22H,8H2,(H,21,2
    3)(H,24,25)(H3,19,20,26)/
    t13-,15+/m1/s1;
    UYUBQOHPPHHZPI-HIFRSBDPSA-N    		 NC(=O)Nc1ccc(cc1)C(=O)NC1c2cccc(O)c2CC1C
    (=O)O; NC(=O)Nc1ccc(cc1)C(=O)N[CH]2[CH](
    Cc3c(O)cccc23)C(O)=O; c1cc2c(c(c1)O)C[C@
    H]([C@H]2NC(=O)c3ccc(cc3)NC(=O)N)C(=O)O;
    c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc(cc3)NC(=
    O)N)C(=O)O; NC(=O)Nc1ccc(cc1)C(=O)N[C@@H
    ]2[C@@H](Cc3c(O)cccc23)C(O)=O    		 (1R,2R)-1-(4-carbamamidobenzamido)-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
    35347
    RYD
    ZINC000000158987    		 3 C8 H9 N3 O InChI=1S/C8H9N3O/c1-11-8-
    3-2-6(5-12)4-7(8)9-10-11/
    h2-4,12H,5H2,1H3;
    HVLCKOBNGNRDPT-UHFFFAOYSA-N    		 Cn1nnc2cc(CO)ccc12; Cn1c2ccc(cc2nn1)CO (1-methylbenzotriazol-5-yl)methanol
    35348
    RYE    		 2 C22 H25 N6 O8 S2 InChI=1S/C22H24N6O8S2/c1-
    22(2,20(34)35)36-27-14(12
    -10-38-21(23)24-12)16(29)
    25-15(19(32)33)17-26-13(1
    8(30)31)11(9-37-17)8-28-6
    -4-3-5-7-28/h3-7,10,15,17
    ,26H,8-9H2,1-2H3,(H5-,23,
    24,25,29,30,31,32,33,34,3
    5)/p+1/b27-14-/t15-,17+/m
    0/s1;
    ZFKSAQZBKJRFHB-NUYJMBSPSA-O    		 CC(C)(O\N=C(/C(=O)N[C@@H]([C@@H]1NC(=C(C
    S1)C[n+]2ccccc2)C(O)=O)C(O)=O)c3csc(N)n3
    )C(O)=O; CC(C)(ON=C(C(=O)N[CH]([CH]1NC(=
    C(CS1)C[n+]2ccccc2)C(O)=O)C(O)=O)c3csc(N
    )n3)C(O)=O; CC(C)(C(=O)O)ON=C(c1csc(n1)N
    )C(=O)NC(C2NC(=C(CS2)C[n+]3ccccc3)C(=O)O
    )C(=O)O; CC(C)(C(=O)O)O/N=C(/c1csc(n1)N)
    \C(=O)N[C@@H]([C@@H]2NC(=C(CS2)C[n+]3ccc
    cc3)C(=O)O)C(=O)O    		 hydrolyzed ceftazidime;
    (2R)-2-[(1R)-1-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-(2-methyl-1-oxidanyl-1-oxidanylidene-propan-2-yl)oxyimino-ethanoyl]amino]-2-oxidanyl-2-oxidanylidene-ethyl]-5-(pyridin-1-ium-1-ylmethyl)-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
    35349
    RYF    		 1 C11 H8 I N5 InChI=1S/C11H8IN5/c12-7-1
    -3-8(4-2-7)16-10-9-5-15-1
    7-11(9)14-6-13-10/h1-6H,(
    H2,13,14,15,16,17);
    QSDMHOAEIDKWQL-UHFFFAOYSA-N    		 Ic1ccc(Nc2ncnc3[nH]ncc23)cc1; c1cc(ccc1N
    c2c3cn[nH]c3ncn2)I    		 ~{N}-(4-iodophenyl)-1~{H}-pyrazolo[3,4-d]pyrimidin-4-amine
    35350
    RYG
    ZINC000000153520    		 1 C11 H14 N2 O3 InChI=1S/C11H14N2O3/c14-1
    0-8(4-1-2-6-12-10)13-11(1
    5)9-5-3-7-16-9/h3,5,7-8H,
    1-2,4,6H2,(H,12,14)(H,13,
    15)/t8-/m1/s1;
    KMCPPIBDTMYPRI-MRVPVSSYSA-N    		 c1cc(oc1)C(=O)N[C@@H]2CCCCNC2=O; c1cc(oc
    1)C(=O)NC2CCCCNC2=O; O=C1NCCCC[C@H]1NC(=
    O)c2occc2; O=C1NCCCC[CH]1NC(=O)c2occc2    		 ~{N}-[(3~{R})-2-oxidanylideneazepan-3-yl]furan-2-carboxamide
    35351
    RYH
    CHEMBL4287262
    ZINC000020297208    		 0 C14 H11 N O4 InChI=1S/C14H11NO4/c15-13
    (16)9-1-5-11(6-2-9)19-12-
    7-3-10(4-8-12)14(17)18/h1
    -8H,(H2,15,16)(H,17,18);
    FIHJPVBFFYAION-UHFFFAOYSA-N    		 c1cc(ccc1C(=O)N)Oc2ccc(cc2)C(=O)O; NC(=O
    )c1ccc(Oc2ccc(cc2)C(O)=O)cc1    		 4-(4-aminocarbonylphenoxy)benzoic acid
    35352
    RYI    		 1 C14 H18 N4 O2 S InChI=1S/C14H18N4O2S/c19-
    21(20)7-4-14(9-21)3-1-6-1
    8(8-14)13-11-2-5-15-12(11
    )16-10-17-13/h2,5,10H,1,3
    -4,6-9H2,(H,15,16,17)/t14
    -/m1/s1;
    CIGPPCNTUJESTR-CQSZACIVSA-N    		 O=[S]1(=O)CC[C@@]2(CCCN(C2)c3ncnc4[nH]cc
    c34)C1; c1c[nH]c2c1c(ncn2)N3CCCC4(C3)CCS
    (=O)(=O)C4; O=S1(=O)CCC2(CCCN(C2)c2ncnc3
    [NH]ccc32)C1; O=[S]1(=O)CC[C]2(CCCN(C2)c
    3ncnc4[nH]ccc34)C1; c1c[nH]c2c1c(ncn2)N3
    CCC[C@]4(C3)CCS(=O)(=O)C4    		 (5R)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2lambda~6~-thia-7-azaspiro[4.5]decane-2,2-dione
    35353
    RYJ
    CHEMBL451234    		 1 C9 H9 F3 N2 O3 S InChI=1S/C9H9F3N2O3S/c10-
    9(11,12)5-14-8(15)6-1-3-7
    (4-2-6)18(13,16)17/h1-4H,
    5H2,(H,14,15)(H2,13,16,17
    );
    QTBXXSHAPCGITL-UHFFFAOYSA-N    		 c1cc(ccc1C(=O)NCC(F)(F)F)S(=O)(=O)N; N[S
    ](=O)(=O)c1ccc(cc1)C(=O)NCC(F)(F)F; O=S(
    =O)(N)c1ccc(C(=O)NCC(F)(F)F)cc1    		 4-sulfamoyl-N-(2,2,2-trifluoroethyl)benzamide
    35354
    RYK    		 2 C24 H28 N2 O7 InChI=1S/C24H28N2O7/c1-5-
    25-24(27)26-9-8-13-10-17-
    22(33-12-32-17)23(30-4)18
    (13)19(26)21-14-6-7-16(28
    -2)20(29-3)15(14)11-31-21
    /h6-7,10,19,21H,5,8-9,11-
    12H2,1-4H3,(H,25,27)/t19-
    ,21+/m1/s1;
    VMHFTRMCCSRTML-CTNGQTDRSA-N    		 CCNC(=O)N1CCc2cc3OCOc3c(OC)c2[CH]1[CH]4O
    Cc5c4ccc(OC)c5OC; CCNC(=O)N1CCc2cc3c(c(c
    2C1C4c5ccc(c(c5CO4)OC)OC)OC)OCO3; CCNC(=
    O)N1CCc2cc3OCOc3c(OC)c2[C@@H]1[C@H]4OCc5
    c4ccc(OC)c5OC; CCNC(=O)N1CCc2cc3c(c(c2[C
    @@H]1[C@@H]4c5ccc(c(c5CO4)OC)OC)OC)OCO3    		 (5~{R})-5-[(1~{S})-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-~{N}-ethyl-4-methoxy-7,8-dihydro-5~{H}-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxamide
    35355
    RYM
    ZINC000000419911    		 5 C15 H11 N3 InChI=1S/C15H11N3/c16-9-1
    2-5-7-13(8-6-12)10-18-11-
    17-14-3-1-2-4-15(14)18/h1
    -8,11H,10H2;
    KZMYEQMVROHICO-UHFFFAOYSA-N    		 N#Cc1ccc(Cn2cnc3ccccc23)cc1; c1ccc2c(c1)
    ncn2Cc3ccc(cc3)C#N    		 4-(benzimidazol-1-ylmethyl)benzenecarbonitrile
    35356
    RYN
    CHEMBL1235774
    ZINC000000085378    		 1 C9 H17 N5 S InChI=1S/C9H17N5S/c1-5-10
    -7-12-8(11-6(2)3)14-9(13-
    7)15-4/h6H,5H2,1-4H3,(H2,
    10,11,12,13,14);
    RQVYBGPQFYCBGX-UHFFFAOYSA-N    		 CCNc1nc(NC(C)C)nc(SC)n1; CCNc1nc(nc(n1)S
    C)NC(C)C; S(c1nc(nc(n1)NC(C)C)NCC)C    		 N-ethyl-N'-(1-methylethyl)-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine;
    Ametryn
    35357
    RYP
    ZINC000000161991    		 4 C7 H10 N2 InChI=1S/C7H10N2/c1-8-6-7
    -2-4-9-5-3-7/h2-5,8H,6H2,
    1H3;
    DNBWGFKLIBQQSL-UHFFFAOYSA-N    		 CNCc1ccncc1 ~{N}-methyl-1-pyridin-4-yl-methanamine
    35358
    RYQ    		 1 C10 H11 N7 S InChI=1S/C10H11N7S/c1-5-1
    4-6(3-18-5)2-17-4-13-7-8(
    11)15-10(12)16-9(7)17/h3-
    4H,2H2,1H3,(H4,11,12,15,1
    6);
    INTFUQJSFGYBOV-UHFFFAOYSA-N    		 Cc1scc(Cn2cnc3c(N)nc(N)nc23)n1; Cc1nc(cs
    1)Cn2cnc3c2nc(nc3N)N; Cc1nc(Cn2cnc3c(N)n
    c(N)nc23)cs1    		 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-9H-purine-2,6-diamine
    35359
    RYR    		 1 C22 H20 F3 N3 O2 S InChI=1S/C22H20F3N3O2S/c1
    -21(2,30-17-8-6-15(7-9-17
    )22(23,24)25)20(29)28-16-
    5-3-4-13(10-16)14-11-18(1
    9(26)27)31-12-14/h3-12H,1
    -2H3,(H3,26,27)(H,28,29);
    OQVWICYACULMHT-UHFFFAOYSA-N    		 [H]/N=C(\c1cc(cs1)c2cccc(c2)NC(=O)C(C)(C
    )Oc3ccc(cc3)C(F)(F)F)/N; CC(C)(C(=O)Nc1c
    ccc(c1)c2cc(sc2)C(=N)N)Oc3ccc(cc3)C(F)(F
    )F; CC(C)(Oc1ccc(cc1)C(F)(F)F)C(=O)Nc2cc
    cc(c2)c3csc(c3)C(N)=N    		 ~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-methyl-2-[4-(trifluoromethyl)phenoxy]propanamide
    35360
    RYS
    CHEMBL4762437    		 2 C16 H19 F3 N4 O3 InChI=1S/C16H19F3N4O3/c1-
    15(26)2-3-22(8-15)14-9(5-
    20)10(16(17,18)19)4-13(21
    -14)23-6-11(24)12(25)7-23
    /h4,11-12,24-26H,2-3,6-8H
    2,1H3/t11-,12+,15-/m0/s1;
    FAXXYODRCHXHTQ-ZOWXZIJZSA-N    		 C[C]1(O)CCN(C1)c2nc(cc(c2C#N)C(F)(F)F)N3
    C[CH](O)[CH](O)C3; C[C@]1(O)CCN(C1)c2nc(
    cc(c2C#N)C(F)(F)F)N3C[C@H](O)[C@H](O)C3;
    CC1(CCN(C1)c2c(c(cc(n2)N3CC(C(C3)O)O)C(
    F)(F)F)C#N)O; C[C@@]1(CCN(C1)c2c(c(cc(n2
    )N3C[C@H]([C@H](C3)O)O)C(F)(F)F)C#N)O    		 6-[(3~{S},4~{R})-3,4-bis(oxidanyl)pyrrolidin-1-yl]-2-[(3~{S})-3-methyl-3-oxidanyl-pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
    35361
    RYT    		 1 H17 O46 P15 InChI=1S/H17O46P15/c1-47(
    2,3)33-49(7,8)35-51(11,12
    )37-53(15,16)39-55(19,20)
    41-57(23,24)43-59(27,28)4
    5-61(31,32)46-60(29,30)44
    -58(25,26)42-56(21,22)40-
    54(17,18)38-52(13,14)36-5
    0(9,10)34-48(4,5)6/h(H,7,
    8)(H,9,10)(H,11,12)(H,13,
    14)(H,15,16)(H,17,18)(H,1
    9,20)(H,21,22)(H,23,24)(H
    ,25,26)(H,27,28)(H,29,30)
    (H,31,32)(H2,1,2,3)(H2,4,
    5,6);
    NXNVLMOFLGVRFT-UHFFFAOYSA-N    		 OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=
    O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O
    )OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(
    =O)(O)OP(=O)(O)O; O[P](O)(=O)O[P](O)(=O)
    O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)
    (=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P
    ](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O
    )O[P](O)(=O)O[P](O)(O)=O    		 pentadecaphosphate;
    bis[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl] hydrogen phosphate
    35362
    RYU
    DB03583
    ZINC000100033334    		 1 C22 H23 N3 O5 S InChI=1S/C22H23N3O5S/c1-2
    2(28)16-4-2-3-5-18(16)23-
    20(22)19-15-12-14(6-7-17(
    15)24-21(19)27)31(29,30)2
    5-10-8-13(26)9-11-25/h2-7
    ,12-13,23,26,28H,8-11H2,1
    H3,(H,24,27)/b20-19-/t22-
    /m0/s1;
    AYOAIABDFUJDKQ-SQJPUDIVSA-N    		 CC1(c2ccccc2NC1=C3c4cc(ccc4NC3=O)S(=O)(=
    O)N5CCC(CC5)O)O; C[C@@]1(c2ccccc2NC1=C3c
    4cc(ccc4NC3=O)S(=O)(=O)N5CCC(CC5)O)O; C[
    C]1(O)C(Nc2ccccc12)=C3C(=O)Nc4ccc(cc34)[
    S](=O)(=O)N5CCC(O)CC5; C[C@@]1(O)\C(Nc2c
    cccc12)=C3\C(=O)Nc4ccc(cc34)[S](=O)(=O)N
    5CCC(O)CC5; O=S(=O)(c4cc3\C(=C2\Nc1ccccc
    1C2(O)C)C(=O)Nc3cc4)N5CCC(O)CC5    		 (2E,3S)-3-HYDROXY-5'-[(4-HYDROXYPIPERIDIN-1-YL)SULFONYL]-3-METHYL-1,3-DIHYDRO-2,3'-BIINDOL-2'(1'H)-ONE
    35363
    RYV
    CHEMBL310253    		 1 C9 H12 N2 O3 S InChI=1S/C9H12N2O3S/c1-2-
    11-9(12)7-3-5-8(6-4-7)15(
    10,13)14/h3-6H,2H2,1H3,(H
    ,11,12)(H2,10,13,14);
    TVIHIVRFUPNIRD-UHFFFAOYSA-N    		 CCNC(=O)c1ccc(cc1)[S](N)(=O)=O; CCNC(=O)
    c1ccc(cc1)S(=O)(=O)N; O=S(=O)(N)c1ccc(C(
    =O)NCC)cc1    		 N-ethyl-4-sulfamoylbenzamide
    35364
    RYW
    CHEMBL4847260    		 1 C29 H31 Cl F N5 O5 InChI=1S/C29H31ClFN5O5/c1
    -16(27(38)34-25(15-37)19-
    9-20(31)12-22(10-19)40-2)
    36-14-18-4-3-17(11-23(18)
    28(36)39)26-24(30)13-32-2
    9(35-26)33-21-5-7-41-8-6-
    21/h3-4,9-13,16,21,25,37H
    ,5-8,14-15H2,1-2H3,(H,34,
    38)(H,32,33,35)/t16-,25-/
    m1/s1;
    BVRGQPJKSKKGIH-PUAOIOHZSA-N    		 COc1cc(F)cc(c1)[C@@H](CO)NC(=O)[C@@H](C)
    N2Cc3ccc(cc3C2=O)c4nc(NC5CCOCC5)ncc4Cl;
    C[C@H](C(=O)N[C@H](CO)c1cc(cc(c1)F)OC)N2
    Cc3ccc(cc3C2=O)c4c(cnc(n4)NC5CCOCC5)Cl;
    CC(C(=O)NC(CO)c1cc(cc(c1)F)OC)N2Cc3ccc(c
    c3C2=O)c4c(cnc(n4)NC5CCOCC5)Cl; COc1cc(F
    )cc(c1)[CH](CO)NC(=O)[CH](C)N2Cc3ccc(cc3
    C2=O)c4nc(NC5CCOCC5)ncc4Cl    		 (2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(3-fluoranyl-5-methoxy-phenyl)-2-oxidanyl-ethyl]propanamide;
    ASTX029
    35365
    RYX
    CHEMBL75113
    ZINC000013603126    		 1 C10 H9 F5 N2 O3 S InChI=1S/C10H9F5N2O3S/c11
    -9(12,10(13,14)15)5-17-8(
    18)6-1-3-7(4-2-6)21(16,19
    )20/h1-4H,5H2,(H,17,18)(H
    2,16,19,20);
    XRWFNUPDTKOWTL-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(cc1)C(=O)NCC(F)(F)C(F)
    (F)F; c1cc(ccc1C(=O)NCC(C(F)(F)F)(F)F)S(
    =O)(=O)N; O=S(=O)(N)c1ccc(C(=O)NCC(F)(F)
    C(F)(F)F)cc1    		 N-(2,2,3,3,3-pentafluoropropyl)-4-sulfamoylbenzamide
    35366
    RYY
    CHEMBL74090
    ZINC000001748006    		 2 C10 H14 N2 O3 S InChI=1S/C10H14N2O3S/c1-2
    -7-12-10(13)8-3-5-9(6-4-8
    )16(11,14)15/h3-6H,2,7H2,
    1H3,(H,12,13)(H2,11,14,15
    );
    YWNDDZRHHBUBPB-UHFFFAOYSA-N    		 CCCNC(=O)c1ccc(cc1)[S](N)(=O)=O; O=S(=O)
    (N)c1ccc(C(=O)NCCC)cc1; CCCNC(=O)c1ccc(c
    c1)S(=O)(=O)N    		 N-propyl-4-sulfamoylbenzamide
    35367
    RYZ
    CHEMBL309012
    ZINC000013603129    		 1 C11 H9 F7 N2 O3 S InChI=1S/C11H9F7N2O3S/c12
    -9(13,10(14,15)11(16,17)1
    8)5-20-8(21)6-1-3-7(4-2-6
    )24(19,22)23/h1-4H,5H2,(H
    ,20,21)(H2,19,22,23);
    NITAUHAUSHVTPT-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(cc1)C(=O)NCC(F)(F)C(F)
    (F)C(F)(F)F; c1cc(ccc1C(=O)NCC(C(C(F)(F)
    F)(F)F)(F)F)S(=O)(=O)N; O=S(=O)(N)c1ccc(
    C(=O)NCC(F)(F)C(F)(F)C(F)(F)F)cc1    		 N-(2,2,3,3,4,4,4-heptafluorobutyl)-4-sulfamoylbenzamide
    35368
    RZ0
    CHEMBL75131    		 1 C11 H16 N2 O3 S InChI=1S/C11H16N2O3S/c1-2
    -3-8-13-11(14)9-4-6-10(7-
    5-9)17(12,15)16/h4-7H,2-3
    ,8H2,1H3,(H,13,14)(H2,12,
    15,16);
    QBMVMGJMEIVTPO-UHFFFAOYSA-N    		 CCCCNC(=O)c1ccc(cc1)[S](N)(=O)=O; CCCCNC
    (=O)c1ccc(cc1)S(=O)(=O)N; O=S(=O)(N)c1cc
    c(C(=O)NCCCC)cc1    		 N-butyl-4-sulfamoylbenzamide
    35369
    RZ1
    ZINC000095920738    		 1 C12 H9 F9 N2 O3 S InChI=1S/C12H9F9N2O3S/c13
    -9(14,10(15,16)11(17,18)1
    2(19,20)21)5-23-8(24)6-1-
    3-7(4-2-6)27(22,25)26/h1-
    4H,5H2,(H,23,24)(H2,22,25
    ,26);
    OHMRMSKDZFRLDB-UHFFFAOYSA-N    		 O=S(=O)(N)c1ccc(C(=O)NCC(F)(F)C(F)(F)C(F
    )(F)C(F)(F)F)cc1; N[S](=O)(=O)c1ccc(cc1)
    C(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F; c1
    cc(ccc1C(=O)NCC(C(C(C(F)(F)F)(F)F)(F)F)(
    F)F)S(=O)(=O)N    		 N-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-4-sulfamoylbenzamide
    35370
    RZ4
    ZINC000002168271    		 0 C7 H15 N O3 InChI=1S/C7H15NO3/c1-7(2,
    3)11-4-5(8)6(9)10/h5H,4,8
    H2,1-3H3,(H,9,10)/t5-/m0/
    s1;
    DDCPKNYKNWXULB-YFKPBYRVSA-N    		 CC(C)(C)OC[C@H](N)C(O)=O; O=C(O)C(N)COC(
    C)(C)C; CC(C)(C)OC[C@@H](C(=O)O)N; CC(C)
    (C)OC[CH](N)C(O)=O; CC(C)(C)OCC(C(=O)O)N    		 O-tert-butyl-L-serine
    35371
    RZ5
    CHEMBL149507    		 1 C12 H18 N2 O3 S InChI=1S/C12H18N2O3S/c1-2
    -3-4-9-14-12(15)10-5-7-11
    (8-6-10)18(13,16)17/h5-8H
    ,2-4,9H2,1H3,(H,14,15)(H2
    ,13,16,17);
    KESWXTXQYSIIJQ-UHFFFAOYSA-N    		 O=S(=O)(N)c1ccc(C(=O)NCCCCC)cc1; CCCCCNC
    (=O)c1ccc(cc1)[S](N)(=O)=O; CCCCCNC(=O)c
    1ccc(cc1)S(=O)(=O)N    		 N-pentyl-4-sulfamoylbenzamide
    35372
    RZ7
    ZINC000095920737    		 1 C13 H9 F11 N2 O3 S InChI=1S/C13H9F11N2O3S/c1
    4-9(15,10(16,17)11(18,19)
    12(20,21)13(22,23)24)5-26
    -8(27)6-1-3-7(4-2-6)30(25
    ,28)29/h1-4H,5H2,(H,26,27
    )(H2,25,28,29);
    UNQYCDLUSWEEGH-UHFFFAOYSA-N    		 O=S(=O)(N)c1ccc(C(=O)NCC(F)(F)C(F)(F)C(F
    )(F)C(F)(F)C(F)(F)F)cc1; c1cc(ccc1C(=O)N
    CC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)S(
    =O)(=O)N; N[S](=O)(=O)c1ccc(cc1)C(=O)NCC
    (F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F    		 4-sulfamoyl-N-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)benzamide
    35373
    RZ8
    CHEMBL72963
    ZINC000013603120    		 1 C13 H20 N2 O3 S InChI=1S/C13H20N2O3S/c1-2
    -3-4-5-10-15-13(16)11-6-8
    -12(9-7-11)19(14,17)18/h6
    -9H,2-5,10H2,1H3,(H,15,16
    )(H2,14,17,18);
    KLHBIQFDNTURJX-UHFFFAOYSA-N    		 CCCCCCNC(=O)c1ccc(cc1)[S](N)(=O)=O; CCCC
    CCNC(=O)c1ccc(cc1)S(=O)(=O)N; O=S(=O)(N)
    c1ccc(C(=O)NCCCCCC)cc1    		 N-hexyl-4-sulfamoylbenzamide
    35374
    RZ9    		 1 C13 H14 N6 O2 InChI=1S/C13H14N6O2/c20-1
    3-18-17-12(21-13)8-2-1-5-
    19(6-8)11-9-3-4-14-10(9)1
    5-7-16-11/h3-4,7-8H,1-2,5
    -6H2,(H,18,20)(H,14,15,16
    )/t8-/m0/s1;
    FSJZPCQWTVULBE-QMMMGPOBSA-N    		 c1c[nH]c2c1c(ncn2)N3CCCC(C3)C4=NNC(=O)O4
    ; O=C1NN=C(O1)C1CN(CCC1)c1ncnc2[NH]ccc21
    ; O=C1NN=C(O1)[CH]2CCCN(C2)c3ncnc4[nH]cc
    c34; c1c[nH]c2c1c(ncn2)N3CCC[C@@H](C3)C4
    =NNC(=O)O4; O=C1NN=C(O1)[C@H]2CCCN(C2)c3
    ncnc4[nH]ccc34    		 5-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3,4-oxadiazol-2(3H)-one
    35375
    RZA
    CHEMBL4798024    		 2 C15 H17 F3 N4 O3 InChI=1S/C15H17F3N4O3/c1-
    7-10(23)6-22(7)14-8(3-19)
    9(15(16,17)18)2-13(20-14)
    21-4-11(24)12(25)5-21/h2,
    7,10-12,23-25H,4-6H2,1H3/
    t7-,10+,11-,12+/m0/s1;
    HARCSJOAFSSBOB-FPQWWODTSA-N    		 CC1C(CN1c2c(c(cc(n2)N3CC(C(C3)O)O)C(F)(F
    )F)C#N)O; C[CH]1[CH](O)CN1c2nc(cc(c2C#N)
    C(F)(F)F)N3C[CH](O)[CH](O)C3; C[C@H]1[C@
    H](O)CN1c2nc(cc(c2C#N)C(F)(F)F)N3C[C@H](
    O)[C@H](O)C3; C[C@H]1[C@@H](CN1c2c(c(cc(
    n2)N3C[C@H]([C@H](C3)O)O)C(F)(F)F)C#N)O    		 6-[(3~{R},4~{S})-3,4-bis(oxidanyl)pyrrolidin-1-yl]-2-[(2~{S},3~{R})-2-methyl-3-oxidanyl-azetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
    35376
    RZB
    CHEMBL4858542
    ZINC000584625831    		 1 C17 H16 Cl N5 O3 InChI=1S/C17H16ClN5O3/c18
    -12-3-7-15(8-4-12)26-14-5
    -1-11(2-6-14)17-20-22-23(
    21-17)10-13(19)9-16(24)25
    /h1-8,13H,9-10,19H2,(H,24
    ,25)/t13-/m1/s1;
    VSQILWJHLPJYGP-CYBMUJFWSA-N    		 c1cc(ccc1c2nnn(n2)CC(CC(=O)O)N)Oc3ccc(cc
    3)Cl; N[CH](Cn1nnc(n1)c2ccc(Oc3ccc(Cl)cc
    3)cc2)CC(O)=O; c1cc(ccc1c2nnn(n2)C[C@@H]
    (CC(=O)O)N)Oc3ccc(cc3)Cl; N[C@@H](Cn1nnc
    (n1)c2ccc(Oc3ccc(Cl)cc3)cc2)CC(O)=O    		 (3~{R})-3-azanyl-4-[5-[4-(4-chloranylphenoxy)phenyl]-1,2,3,4-tetrazol-2-yl]butanoic acid
    35377
    RZC    		 1 C21 H19 Cl2 N3 O2 S InChI=1S/C21H19Cl2N3O2S/c
    1-21(2,28-15-6-7-16(22)17
    (23)10-15)20(27)26-14-5-3
    -4-12(8-14)13-9-18(19(24)
    25)29-11-13/h3-11H,1-2H3,
    (H3,24,25)(H,26,27);
    ZMABEZJRHJFFQS-UHFFFAOYSA-N    		 CC(C)(C(=O)Nc1cccc(c1)c2cc(sc2)C(=N)N)Oc
    3ccc(c(c3)Cl)Cl; CC(C)(Oc1ccc(Cl)c(Cl)c1
    )C(=O)Nc2cccc(c2)c3csc(c3)C(N)=N; [H]/N=
    C(/c1cc(cs1)c2cccc(c2)NC(=O)C(C)(C)Oc3cc
    c(c(c3)Cl)Cl)\N    		 2-[3,4-bis(chloranyl)phenoxy]-~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-methyl-propanamide
    35378
    RZD
    ZINC000098209382    		 1 C20 H29 N4 O6 P InChI=1S/C20H29N4O6P/c1-1
    4(25)23-16(13-30-31(27,28
    )29)12-24-10-4-7-19(24)20
    (26)21-9-8-15-11-22-18-6-
    3-2-5-17(15)18/h2-3,5-6,1
    1,16,19,22H,4,7-10,12-13H
    2,1H3,(H,21,26)(H,23,25)(
    H2,27,28,29)/t16-,19+/m1/
    s1;
    FDBFLFSQEGXOJR-APWZRJJASA-N    		 CC(=O)NC(CN1CCCC1C(=O)NCCc2c[nH]c3c2cccc
    3)COP(=O)(O)O; CC(=O)N[C@@H](CO[P](O)(O)
    =O)CN1CCC[C@H]1C(=O)NCCc2c[nH]c3ccccc23;
    CC(=O)N[C@H](C[N@@]1CCC[C@H]1C(=O)NCCc2
    c[nH]c3c2cccc3)COP(=O)(O)O; CC(=O)N[CH](
    CO[P](O)(O)=O)CN1CCC[CH]1C(=O)NCCc2c[nH]
    c3ccccc23; O=P(O)(O)OCC(NC(=O)C)CN3C(C(=
    O)NCCc2c1ccccc1nc2)CCC3    		 (2R)-2-(acetylamino)-3-[(2S)-2-{[2-(1H-indol-3-yl)ethyl]carbamoyl}pyrrolidin-1-yl]propyl dihydrogen phosphate
    35379
    RZE
    CHEMBL4852381    		 1 C16 H14 Cl F N6 O3 InChI=1S/C16H14ClFN6O3/c1
    7-10-5-13(18)16(20-7-10)2
    7-12-3-1-9(2-4-12)15-21-2
    3-24(22-15)8-11(19)6-14(2
    5)26/h1-5,7,11H,6,8,19H2,
    (H,25,26)/t11-/m0/s1;
    ZEGMEJVULDALSH-NSHDSACASA-N    		 c1cc(ccc1c2nnn(n2)C[C@H](CC(=O)O)N)Oc3c(
    cc(cn3)Cl)F; c1cc(ccc1c2nnn(n2)CC(CC(=O)
    O)N)Oc3c(cc(cn3)Cl)F; N[C@H](Cn1nnc(n1)c
    2ccc(Oc3ncc(Cl)cc3F)cc2)CC(O)=O; N[CH](C
    n1nnc(n1)c2ccc(Oc3ncc(Cl)cc3F)cc2)CC(O)=
    O    		 (3~{S})-3-azanyl-4-[5-[4-(5-chloranyl-3-fluoranyl-pyridin-2-yl)oxyphenyl]-1,2,3,4-tetrazol-2-yl]butanoic acid
    35380
    RZF    		 2 C24 H20 Cl2 N4 O3 InChI=1S/C24H20Cl2N4O3/c1
    -27-21(31)12-29-13-24(19-
    9-16(26)4-5-17(19)22(29)3
    2)6-7-30(23(24)33)20-11-2
    8-10-14-2-3-15(25)8-18(14
    )20/h2-5,8-11H,6-7,12-13H
    2,1H3,(H,27,31)/t24-/m1/s
    1;
    JZJCSVMJFIAMQB-XMMPIXPASA-N    		 CNC(=O)CN1C[C@]2(CCN(C2=O)c3cncc4c3cc(cc
    4)Cl)c5cc(ccc5C1=O)Cl; CNC(=O)CN1CC2(CCN
    (C2=O)c3cncc4c3cc(cc4)Cl)c5cc(ccc5C1=O)C
    l; CNC(=O)CN1C[C]2(CCN(C2=O)c3cncc4ccc(C
    l)cc34)c5cc(Cl)ccc5C1=O; CNC(=O)CN1C[C@]
    2(CCN(C2=O)c3cncc4ccc(Cl)cc34)c5cc(Cl)cc
    c5C1=O; Clc1cc2c(cc1)cncc2N1CCC2(CN(CC(=
    O)NC)C(=O)c3ccc(Cl)cc32)C1=O    		 2-[(3'S)-6-chloro-1'-(6-chloroisoquinolin-4-yl)-1,2'-dioxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylacetamide
    35381
    RZG
    CHEMBL148763
    ZINC000000106888    		 6 C8 H9 N O4 S InChI=1S/C8H9NO4S/c1-13-8
    (10)6-2-4-7(5-3-6)14(9,11
    )12/h2-5H,1H3,(H2,9,11,12
    );
    XLOVNJUCAFIANM-UHFFFAOYSA-N    		 COC(=O)c1ccc(cc1)S(=O)(=O)N; COC(=O)c1cc
    c(cc1)[S](N)(=O)=O    		 methyl 4-sulfamoylbenzoate
    35382
    RZH
    ZINC000001235022    		 1 C13 H17 Br N2 InChI=1S/C13H17BrN2/c1-3-
    9-6-10(14)7-12-11(4-5-15)
    8(2)16-13(9)12/h6-7,16H,3
    -5,15H2,1-2H3;
    ACKQOFWBYVUXTK-UHFFFAOYSA-N    		 CCc1cc(cc2c1[nH]c(c2CCN)C)Br; CCc1cc(Br)
    cc2c(CCN)c(C)[nH]c12    		 2-(5-BROMO-7-ETHYL-2-METHYL-1H-INDOLE-3-YL)ETHAN-1-AMIN
    35383
    RZI    		 2 C12 H13 N7 S InChI=1S/C12H13N7S/c13-9-
    8-10(18-12(14)17-9)19(5-1
    5-8)3-7-4-20-11(16-7)6-1-
    2-6/h4-6H,1-3H2,(H4,13,14
    ,17,18);
    TXIARNZSMRYOQY-UHFFFAOYSA-N    		 Nc1nc(N)nc2c1ncn2Cc1csc(n1)C1CC1; Nc1nc(
    N)c2ncn(Cc3csc(n3)C4CC4)c2n1; c1c(nc(s1)
    C2CC2)Cn3cnc4c3nc(nc4N)N    		 9-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-9H-purine-2,6-diamine
    35384
    RZJ
    ZINC000074941908    		 3 C10 H14 N2 O2 S InChI=1S/C10H14N2O2S/c1-1
    2-6-2-3-8-4-5-9(7-10(8)12
    )15(11,13)14/h4-5,7H,2-3,
    6H2,1H3,(H2,11,13,14);
    OUJFDUTZTPBMDN-UHFFFAOYSA-N    		 CN1CCCc2c1cc(cc2)S(=O)(=O)N; CN1CCCc2ccc
    (cc12)[S](N)(=O)=O    		 1-methyl-3,4-dihydro-2~{H}-quinoline-7-sulfonamide
    35385
    RZK
    CHEMBL4875329    		 1 C10 H13 N5 O InChI=1S/C10H13N5O/c1-16-
    9-4-2-8(3-5-9)10-12-14-15
    (13-10)7-6-11/h2-5H,6-7,1
    1H2,1H3;
    FHPKDNRSYHKLSG-UHFFFAOYSA-N    		 COc1ccc(cc1)c2nnn(n2)CCN; COc1ccc(cc1)c2
    nnn(CCN)n2    		 2-[5-(4-methoxyphenyl)-1,2,3,4-tetrazol-2-yl]ethanamine
    35386
    RZL    		 1 C21 H20 Br N3 O2 S InChI=1S/C21H20BrN3O2S/c1
    -21(2,27-17-8-6-15(22)7-9
    -17)20(26)25-16-5-3-4-13(
    10-16)14-11-18(19(23)24)2
    8-12-14/h3-12H,1-2H3,(H3,
    23,24)(H,25,26);
    BDZZOEARWYDXMO-UHFFFAOYSA-N    		 CC(C)(C(=O)Nc1cccc(c1)c2cc(sc2)C(=N)N)Oc
    3ccc(cc3)Br; [H]/N=C(/c1cc(cs1)c2cccc(c2
    )NC(=O)C(C)(C)Oc3ccc(cc3)Br)\N; CC(C)(Oc
    1ccc(Br)cc1)C(=O)Nc2cccc(c2)c3csc(c3)C(N
    )=N    		 2-(4-bromanylphenoxy)-~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-methyl-propanamide
    35387
    RZM
    CHEMBL3786370
    ZINC000139526996    		 2 C12 H23 N O9 InChI=1S/C12H23NO9/c14-1-
    4-7(17)11(5(2-15)13-4)22-
    12-10(20)9(19)8(18)6(3-16
    )21-12/h4-20H,1-3H2/t4-,5
    -,6-,7-,8-,9+,10-,11-,12-
    /m1/s1;
    AZDBETUGBOOBRU-BBFNFCGLSA-N    		 C(C1C(C(C(N1)CO)OC2C(C(C(C(O2)CO)O)O)O)O
    )O; OC[C@H]1N[C@H](CO)[C@@H](O[C@H]2O[C@
    H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O;
    OC[CH]1N[CH](CO)[CH](O[CH]2O[CH](CO)[CH
    ](O)[CH](O)[CH]2O)[CH]1O; O(C1C(O)C(NC1C
    O)CO)C2OC(C(O)C(O)C2O)CO; C([C@@H]1[C@H]
    ([C@@H]([C@H](N1)CO)O[C@@H]2[C@@H]([C@H]
    ([C@@H]([C@H](O2)CO)O)O)O)O)O    		 (2R,3R,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)pyrrolidin-3-yl alpha-D-glucopyranoside;
    (2R,3R,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)pyrrolidin-3-yl alpha-D-glucoside;
    (2R,3R,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)pyrrolidin-3-yl D-glucoside;
    (2R,3R,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)pyrrolidin-3-yl glucoside
    35388
    RZN
    CHEMBL4850613
    ZINC000000346020    		 1 C13 H12 O2 InChI=1S/C13H12O2/c14-10-
    11-6-8-13(9-7-11)15-12-4-
    2-1-3-5-12/h1-9,14H,10H2;
    FEOMFFKZOZMBKD-UHFFFAOYSA-N    		 c1ccc(cc1)Oc2ccc(cc2)CO; OCc1ccc(Oc2cccc
    c2)cc1    		 (4-phenoxyphenyl)methanol
    35389
    RZO    		 1 C6 H12 Cl2 O7 P2 InChI=1S/C6H12Cl2O7P2/c1-
    5(4-9)2-3-15-17(13,14)6(7
    ,8)16(10,11)12/h2,9H,3-4H
    2,1H3,(H,13,14)(H2,10,11,
    12)/b5-2+;
    ANMIMWNFRRKSMF-GORDUTHDSA-N    		 CC(=CCOP(=O)(C(P(=O)(O)O)(Cl)Cl)O)CO; C/
    C(=C\COP(=O)(C(P(=O)(O)O)(Cl)Cl)O)/CO; C
    C(CO)=CCO[P](O)(=O)C(Cl)(Cl)[P](O)(O)=O;
    CC(/CO)=C\CO[P](O)(=O)C(Cl)(Cl)[P](O)(O
    )=O    		 [bis(chloranyl)-[[(E)-3-methyl-4-oxidanyl-but-2-enoxy]-oxidanyl-phosphoryl]methyl]phosphonic acid
    35390
    RZP    		 7 C12 H21 N O12 P2 InChI=1S/C12H21NO12P2/c1-
    7(14)13-9(3-5-11(17)18)26
    (21,25-27(22,23)24)6-8(12
    (19)20)2-4-10(15)16/h8-9H
    ,2-6H2,1H3,(H,13,14)(H,15
    ,16)(H,17,18)(H,19,20)(H2
    ,22,23,24)/t8-,9-,26-/m1/
    s1;
    UGEFVXZLVYNKBK-IFMBPYNJSA-N    		 CC(=O)NC(CCC(=O)O)P(=O)(CC(CCC(=O)O)C(=O
    )O)OP(=O)(O)O; CC(=O)N[C@@H](CCC(O)=O)[P
    @@](=O)(C[C@@H](CCC(O)=O)C(O)=O)O[P](O)(
    O)=O; CC(=O)N[CH](CCC(O)=O)[P](=O)(C[CH]
    (CCC(O)=O)C(O)=O)O[P](O)(O)=O; CC(=O)N[C
    @@H](CCC(=O)O)[P@@](=O)(C[C@@H](CCC(=O)O
    )C(=O)O)OP(=O)(O)O    		 (2~{S})-2-[[[(1~{R})-1-acetamido-4-oxidanyl-4-oxidanylidene-butyl]-phosphonooxy-phosphoryl]methyl]pentanedioic acid
    35391
    RZR    		 1 C19 H19 N3 O4 InChI=1S/C19H19N3O4/c1-20
    -19(26)21-13-8-6-11(7-9-1
    3)17(23)22-16-14-5-3-2-4-
    12(14)10-15(16)18(24)25/h
    2-9,15-16H,10H2,1H3,(H,22
    ,23)(H,24,25)(H2,20,21,26
    )/t15-,16-/m0/s1;
    BAKOSBATOMEZBB-HOTGVXAUSA-N    		 CNC(=O)Nc1ccc(cc1)C(=O)N[CH]2[CH](Cc3ccc
    cc23)C(O)=O; CNC(=O)Nc1ccc(cc1)C(=O)NC2c
    3ccccc3CC2C(=O)O; CNC(=O)Nc1ccc(cc1)C(=O
    )N[C@H]2c3ccccc3C[C@@H]2C(=O)O; CNC(=O)N
    c1ccc(cc1)C(=O)N[C@@H]2[C@H](Cc3ccccc23)
    C(O)=O; CNC(=O)Nc1ccc(cc1)C(=O)NC1c2cccc
    c2CC1C(=O)O    		 (1R,2S)-1-[4-(methylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid
    35392
    RZS
    ZINC000019483176    		 6 C8 H9 N3 InChI=1S/C8H9N3/c1-2-10-8
    -4-3-7(5-9)6-11-8/h3-4,6H
    ,2H2,1H3,(H,10,11);
    MVJDUNKELBBNKM-UHFFFAOYSA-N    		 CCNc1ccc(cn1)C#N 6-(ethylamino)pyridine-3-carbonitrile
    35393
    RZT    		 1 C24 H25 Cl N4 O2 S InChI=1S/C24H25ClN4O2S/c2
    5-17-4-6-20(7-5-17)31-24(
    10-8-18(26)9-11-24)23(30)
    29-19-3-1-2-15(12-19)16-1
    3-21(22(27)28)32-14-16/h1
    -7,12-14,18H,8-11,26H2,(H
    3,27,28)(H,29,30)/t18-,24
    +;
    YXEQPZNNSMUOEW-OWWJJEGGSA-N    		 N[C@H]1CC[C@](CC1)(Oc2ccc(Cl)cc2)C(=O)Nc
    3cccc(c3)c4csc(c4)C(N)=N; N[CH]1CC[C](CC
    1)(Oc2ccc(Cl)cc2)C(=O)Nc3cccc(c3)c4csc(c
    4)C(N)=N; c1cc(cc(c1)NC(=O)C2(CCC(CC2)N)
    Oc3ccc(cc3)Cl)c4cc(sc4)C(=N)N; [H]/N=C(/
    c1cc(cs1)c2cccc(c2)NC(=O)C3(CCC(CC3)N)Oc
    4ccc(cc4)Cl)\N    		 4-azanyl-~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-1-(4-chloranylphenoxy)cyclohexane-1-carboxamide
    35394
    RZU    		 4 C26 H23 Cl N4 O3 InChI=1S/C26H23ClN4O3/c1-
    28-23(33)26(8-9-26)31-15-
    25(20-12-17(27)6-7-19(20)
    22(31)32)10-11-30(24(25)3
    4)21-14-29-13-16-4-2-3-5-
    18(16)21/h2-7,12-14H,8-11
    ,15H2,1H3,(H,28,33)/t25-/
    m1/s1;
    FLEUPKADUSMVNQ-RUZDIDTESA-N    		 CNC(=O)C1(CC1)N2CC3(CCN(C3=O)c4cncc5c4cc
    cc5)c6cc(ccc6C2=O)Cl; CNC(=O)C1(CC1)N2C[
    C@]3(CCN(C3=O)c4cncc5ccccc45)c6cc(Cl)ccc
    6C2=O; CNC(=O)C1(CC1)N1CC2(CCN(C2=O)c2cn
    cc3ccccc32)c2cc(Cl)ccc2C1=O; CNC(=O)C1(C
    C1)N2C[C@]3(CCN(C3=O)c4cncc5c4cccc5)c6cc
    (ccc6C2=O)Cl; CNC(=O)C1(CC1)N2C[C]3(CCN(
    C3=O)c4cncc5ccccc45)c6cc(Cl)ccc6C2=O    		 1-[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-1,2'-dioxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylcyclopropane-1-carboxamide
    35395
    RZV
    ZINC000096273092    		 1 C12 H20 N O9 P InChI=1S/C12H20NO9P/c1-7(
    14)13-9(3-5-11(17)18)23(2
    1,22)6-8(12(19)20)2-4-10(
    15)16/h8-9H,2-6H2,1H3,(H,
    13,14)(H,15,16)(H,17,18)(
    H,19,20)(H,21,22)/t8-,9-/
    m1/s1;
    ZYUHYZCJHIQCIO-RKDXNWHRSA-N    		 CC(=O)N[C@@H](CCC(=O)O)P(=O)(C[C@@H](CCC
    (=O)O)C(=O)O)O; CC(=O)N[CH](CCC(O)=O)[P]
    (O)(=O)C[CH](CCC(O)=O)C(O)=O; CC(=O)N[C@
    @H](CCC(O)=O)[P](O)(=O)C[C@@H](CCC(O)=O)
    C(O)=O; CC(=O)NC(CCC(=O)O)P(=O)(CC(CCC(=
    O)O)C(=O)O)O    		 (2~{S})-2-[[[(1~{R})-1-acetamido-4-oxidanyl-4-oxidanylidene-butyl]-oxidanyl-phosphoryl]methyl]pentanedioic acid
    35396
    RZW
    CHEMBL449065
    ZINC000040829644    		 6 C14 H17 N O4 InChI=1S/C14H17NO4/c1-8-6
    -11(16)15(2)13-9(17-3)7-1
    0(18-4)14(19-5)12(8)13/h6
    -7H,1-5H3;
    PJUNWPXRLZUYPB-UHFFFAOYSA-N    		 O=C2C=C(c1c(OC)c(OC)cc(OC)c1N2C)C; COc1c
    c(OC)c2N(C)C(=O)C=C(C)c2c1OC; CC1=CC(=O)
    N(c2c1c(c(cc2OC)OC)OC)C    		 5,6,8-trimethoxy-1,4-dimethylquinolin-2(1H)-one
    35397
    RZX
    CHEMBL1615209
    DB13762
    ZINC000001530935    		 1 C18 H21 N3 O3 S InChI=1S/C18H21N3O3S/c1-1
    3-16(19-9-8-17(13)24-11-5
    -10-23-2)12-25(22)18-20-1
    4-6-3-4-7-15(14)21-18/h3-
    4,6-9H,5,10-12H2,1-2H3,(H
    ,20,21)/t25-/m1/s1;
    YREYEVIYCVEVJK-RUZDIDTESA-N    		 Cc1c(ccnc1C[S@@](=O)c2[nH]c3ccccc3n2)OCC
    COC; COCCCOc1ccnc(C[S](=O)c2[nH]c3ccccc3
    n2)c1C; O=S(c2nc1ccccc1n2)Cc3nccc(OCCCOC
    )c3C; Cc1c(ccnc1CS(=O)c2[nH]c3ccccc3n2)O
    CCCOC; COCCCOc1ccnc(C[S@@](=O)c2[nH]c3cc
    ccc3n2)c1C    		 2-[(R)-{[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methyl}sulfinyl]-1H-benzimidazole;
    Rabeprazole
    35398
    RZY    		 1 C10 H19 N O10 P2 InChI=1S/C10H19NO10P2/c1-
    6(12)11-7(2)22(17,21-23(1
    8,19)20)5-8(10(15)16)3-4-
    9(13)14/h7-8H,3-5H2,1-2H3
    ,(H,11,12)(H,13,14)(H,15,
    16)(H2,18,19,20)/t7-,8+,2
    2+/m0/s1;
    LWXGQCMUFYLATN-GADVLXDNSA-N    		 C[C@@H](NC(C)=O)[P@@](=O)(C[C@@H](CCC(O)
    =O)C(O)=O)O[P](O)(O)=O; C[C@@H](NC(=O)C)
    [P@@](=O)(C[C@@H](CCC(=O)O)C(=O)O)OP(=O)
    (O)O; CC(NC(=O)C)P(=O)(CC(CCC(=O)O)C(=O)
    O)OP(=O)(O)O; C[CH](NC(C)=O)[P](=O)(C[CH
    ](CCC(O)=O)C(O)=O)O[P](O)(O)=O    		 (2~{S})-2-[[[(1~{S})-1-acetamidoethyl]-phosphonooxy-phosphoryl]methyl]pentanedioic acid
    35399
    RZZ
    CHEMBL4539935
    ZINC000169807767    		 1 C8 H7 B O4 InChI=1S/C8H7BO4/c10-8(11
    )5-1-2-6-4-13-9(12)7(6)3-
    5/h1-3,12H,4H2,(H,10,11);
    VXDGEAYKTHEYPI-UHFFFAOYSA-N    		 B1(c2cc(ccc2CO1)C(=O)O)O; OB1OCc2ccc(cc1
    2)C(O)=O    		 1-Hydroxy-1,3-dihydro-2,1-benzoxaborole-6-carboxylic acid;
    1-methyl-3H-2,1-benzoxaborole-6-carboxylic acid;
    1-Hydroxy-1,3-dihydrobenzo[c][1,2]oxaborole-6-carboxylic acid;
    5-Carboxybenzoboroxole;
    2,1-Benzoxaborole-6-carboxylic acid, 1,3-dihydro-1-hydroxy-
    35400
    S    		 0 S InChI=1/H2S/h1H2;
    RWSOTUBLDIXVET-UHFFFAOYAJ    		 S; [S] SULFUR ATOM
    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)(download the PDF file).
  • 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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