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

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    [Click to show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    25801 JKJ 3 C10 H19 N O4 S InChI=1S/C10H19NO4S/c1-15
    -7-9-10(12)5-3-8(4-6-10)1
    1(9)16(2,13)14/h8-9,12H,3
    -7H2,1-2H3/t8-,9-,10-/m1/
    s1;
    OGRJIDMQZAADCN-OPRDCNLKSA-N    		 COC[CH]1N(C2CCC1(O)CC2)[S](C)(=O)=O; COC
    [C@H]1N(C2CCC1(O)CC2)[S](C)(=O)=O; COCC1
    C2(CCC(N1S(=O)(C)=O)CC2)O; COCC1C2(CCC(N
    1S(=O)(=O)C)CC2)O; COC[C@@H]1C2(CCC(N1S(
    =O)(=O)C)CC2)O    		 (1R,3R,4S)-3-(methoxymethyl)-2-(methylsulfonyl)-2-azabicyclo[2.2.2]octan-4-ol
    25802 JKK
    CHEMBL5173169
    ZINC000083381964    		 2 C9 H12 Cl N O3 S InChI=1S/C9H12ClNO3S/c10-
    9-3-1-2-8(6-9)7-11-4-5-15
    (12,13)14/h1-3,6,11H,4-5,
    7H2,(H,12,13,14);
    YIFAENIIGITJQU-UHFFFAOYSA-N    		 c1cc(cc(c1)Cl)CNCCS(=O)(=O)O; O[S](=O)(=
    O)CCNCc1cccc(Cl)c1; Clc1cc(ccc1)CNCCS(=O
    )(=O)O    		 2-[(3-chlorobenzyl)amino]ethanesulfonic acid
    25803 JKL 2 C27 H37 N3 O3 InChI=1S/C27H37N3O3/c1-19
    (31)17-24(32)30(23-14-12-
    21(13-15-23)27(2,3)4)25(2
    0-9-8-16-28-18-20)26(33)2
    9-22-10-6-5-7-11-22/h8-9,
    12-16,18-19,22,25,31H,5-7
    ,10-11,17H2,1-4H3,(H,29,3
    3)/t19-,25-/m1/s1;
    FQCVOMNESMUUJL-KBMIEXCESA-N    		 C[C@H](CC(=O)N(c1ccc(cc1)C(C)(C)C)[C@H](
    c2cccnc2)C(=O)NC3CCCCC3)O; CC(C)(C)c1ccc
    (cc1)N(C(=O)CC(C)O)C(c1cccnc1)C(=O)NC1CC
    CCC1; C[CH](O)CC(=O)N([CH](C(=O)NC1CCCCC
    1)c2cccnc2)c3ccc(cc3)C(C)(C)C; C[C@@H](O
    )CC(=O)N([C@@H](C(=O)NC1CCCCC1)c2cccnc2)
    c3ccc(cc3)C(C)(C)C; CC(CC(=O)N(c1ccc(cc1
    )C(C)(C)C)C(c2cccnc2)C(=O)NC3CCCCC3)O    		 (3R)-N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-3-hydroxybutanamide
    25804 JKM
    ZINC000098209050    		 2 C9 H11 N2 O8 P InChI=1S/C9H11N2O8P/c12-3
    -4-6-7(19-20(15,16)18-6)8
    (17-4)11-2-1-5(13)10-9(11
    )14/h1-2,4,6-8,12H,3H2,(H
    ,15,16)(H,10,13,14)/t4-,6
    -,7+,8+/m1/s1;
    HWDMHJDYMFRXOX-GVYWOMJSSA-N    		 OC[CH]1O[CH]([CH]2O[P](O)(=O)O[CH]12)N3C
    =CC(=O)NC3=O; C1=CN(C(=O)NC1=O)[C@@H]2[C
    @@H]3[C@@H]([C@H](O2)CO)O[P@@](=O)(O3)O;
    OC[C@H]1O[C@@H]([C@H]2O[P](O)(=O)O[C@H]
    12)N3C=CC(=O)NC3=O; O=C1C=CN(C(=O)N1)C2O
    C(C3OP(=O)(O)OC23)CO; C1=CN(C(=O)NC1=O)C
    2C3C(C(O2)CO)OP(=O)(O3)O    		 1-[(2S,3aS,4S,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxidotetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4( 1H,3H)-dione;
    Uridine 2',3'-cyclophosphate
    25805 JKN
    CHEMBL4437173    		 1 C17 H14 F2 N2 O2 InChI=1S/C17H14F2N2O2/c1-
    17(2,23)10-5-3-9(4-6-10)1
    5-20-14-12(16(22)21-15)7-
    11(18)8-13(14)19/h3-8,23H
    ,1-2H3,(H,20,21,22);
    FHBYLOWAINBPRJ-UHFFFAOYSA-N    		 CC(C)(c1ccc(cc1)C2=Nc3c(cc(cc3F)F)C(=O)N
    2)O; CC(C)(O)c1ccc(cc1)C2=Nc3c(F)cc(F)cc
    3C(=O)N2    		 6,8-bis(fluoranyl)-2-[4-(2-oxidanylpropan-2-yl)phenyl]-3~{H}-quinazolin-4-one
    25806 JKO
    CHEMBL2180796
    ZINC000068267365    		 5 C23 H22 N6 O3 InChI=1S/C23H22N6O3/c1-27
    -21(18(14-24-27)23(31)28-
    9-11-32-12-10-28)22(30)25
    -17-7-8-29-15-19(26-20(29
    )13-17)16-5-3-2-4-6-16/h2
    -8,13-15H,9-12H2,1H3,(H,2
    5,30);
    YWXZEIPVVSJGRV-UHFFFAOYSA-N    		 Cn1ncc(C(=O)N2CCOCC2)c1C(=O)Nc3ccn4cc(nc
    4c3)c5ccccc5; Cn1c(c(cn1)C(=O)N2CCOCC2)C
    (=O)Nc3ccn4cc(nc4c3)c5ccccc5; O=C(c1cnn(
    C)c1C(=O)Nc1cc2nc(cn2cc1)c1ccccc1)N1CCOC
    C1    		 1-methyl-4-(morpholine-4-carbonyl)-N-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide
    25807 JKP
    CHEMBL2447891
    ZINC000000163244    		 1 C6 H3 Cl2 N O2 InChI=1S/C6H3Cl2NO2/c7-4-
    1-3(6(10)11)2-5(8)9-4/h1-
    2H,(H,10,11);
    SQSYNRCXIZHKAI-UHFFFAOYSA-N    		 OC(=O)c1cc(Cl)nc(Cl)c1; OC(c1cc(nc(c1)Cl
    )Cl)=O; c1c(cc(nc1Cl)Cl)C(=O)O    		 2,6-dichloropyridine-4-carboxylic acid
    25808 JKQ
    CHEMBL4450405    		 1 C19 H18 N4 O2 S InChI=1S/C19H18N4O2S/c1-3
    -14-15(12-4-5-13-11(8-12)
    6-7-20-13)16-17(23-10(2)1
    9(24)25)21-9-22-18(16)26-
    14/h4-10,20H,3H2,1-2H3,(H
    ,24,25)(H,21,22,23)/t10-/
    m1/s1;
    QOISOOHIVJLDFS-SNVBAGLBSA-N    		 CCc1c(c2c(ncnc2s1)NC(C)C(=O)O)c3ccc4c(c3
    )cc[nH]4; CCc1sc2ncnc(N[CH](C)C(O)=O)c2c
    1c3ccc4[nH]ccc4c3; CCc1sc2ncnc(N[C@H](C)
    C(O)=O)c2c1c3ccc4[nH]ccc4c3; CCc1c(c2c(n
    cnc2s1)N[C@H](C)C(=O)O)c3ccc4c(c3)cc[nH]
    4    		 (2~{R})-2-[[6-ethyl-5-(1~{H}-indol-5-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid
    25809 JKR 0 C29 H34 O11 P2 InChI=1S/C29H34O11P2/c30-
    26-12-1-9-23-22(26)8-2-13
    -27(23)36-17-6-20-39-42(3
    3,34)40-21-7-18-37-29-15-
    4-10-24-25(29)11-3-14-28(
    24)35-16-5-19-38-41(31)32
    /h1-4,8-15,30-32H,5-7,16-
    21H2,(H,33,34);
    ZWBSUQKVIPHNOV-UHFFFAOYSA-N    		 c1cc2c(cccc2OCCCOP(=O)(O)OCCCOc3cccc4c3c
    ccc4OCCCOP(O)O)c(c1)O; OP(O)OCCCOc1cccc2
    c(OCCCO[P](O)(=O)OCCCOc3cccc4c(O)cccc34)
    cccc12    		 3-[5-[3-bis(oxidanyl)phosphanyloxypropoxy]naphthalen-1-yl]oxypropyl 3-(5-oxidanylnaphthalen-1-yl)oxypropyl hydrogen phosphate
    25810 JKS
    ZINC000012370480    		 1 C10 H11 N3 InChI=1S/C10H11N3/c11-7-9
    -3-4-10(8-12-9)13-5-1-2-6
    -13/h3-4,8H,1-2,5-6H2;
    WBEGYGZFOINKIL-UHFFFAOYSA-N    		 N#Cc1ccc(cn1)N2CCCC2; c1cc(ncc1N2CCCC2)C
    #N; C1CCCN1c2ccc(C#N)nc2    		 5-(pyrrolidin-1-yl)pyridine-2-carbonitrile
    25811 JKT
    ZINC000098209051    		 1 C28 H41 N7 O5 InChI=1S/C28H41N7O5/c1-28
    (2,3)40-27(39)30-16-20-17
    -35(32-31-20)21-15-23(26(
    38)33-14-8-12-22(33)25(29
    )37)34(18-21)24(36)13-7-1
    1-19-9-5-4-6-10-19/h4-6,9
    -10,17,21-23,25,37H,7-8,1
    1-16,18,29H2,1-3H3,(H,30,
    39)/t21-,22-,23-,25+/m0/s
    1;
    MVZCEONBTBQGTK-KELBGUDLSA-N    		 O=C(OC(C)(C)C)NCc1nnn(c1)C4CN(C(=O)CCCc2
    ccccc2)C(C(=O)N3C(C(O)N)CCC3)C4; CC(C)(C
    )OC(=O)NCc1cn(nn1)C2CC(N(C2)C(=O)CCCc3cc
    ccc3)C(=O)N4CCCC4C(N)O; CC(C)(C)OC(=O)NC
    c1cn(nn1)[CH]2C[CH](N(C2)C(=O)CCCc3ccccc
    3)C(=O)N4CCC[CH]4[CH](N)O; CC(C)(C)OC(=O
    )NCc1cn(nn1)[C@H]2C[C@H](N(C2)C(=O)CCCc3
    ccccc3)C(=O)N4CCC[C@H]4[C@H](N)O    		 tert-butyl N-[[1-[(3S,5S)-5-[(2S)-2-[azanyl(oxidanyl)methyl]pyrrolidin-1-yl]carbonyl-1-(4-phenylbutanoyl)pyrrolidin-3-yl]-1,2,3-triazol-4-yl]methyl]carbamate
    25812 JKU 1 C31 H33 N9 O8 InChI=1S/C31H33N9O8/c32-3
    0-39-25-24(28(44)40-30)34
    -15-22(37-25)26(42)35-16-
    23(41)36-21(14-18-8-3-1-4
    -9-18)27(43)38-20(29(45)4
    6)12-7-13-33-31(47)48-17-
    19-10-5-2-6-11-19/h1-6,8-
    11,15,20-21H,7,12-14,16-1
    7H2,(H,33,47)(H,35,42)(H,
    36,41)(H,38,43)(H,45,46)(
    H3,32,37,39,40,44)/t20-,2
    1-/m0/s1;
    QOJLCYQYXRRJPT-SFTDATJTSA-N    		 c1ccc(cc1)C[C@@H](C(=O)N[C@@H](CCCNC(=O)
    OCc2ccccc2)C(=O)O)NC(=O)CNC(=O)c3cnc4c(n
    3)N=C(NC4=O)N; NC1=Nc2nc(cnc2C(=O)N1)C(=
    O)NCC(=O)N[CH](Cc3ccccc3)C(=O)N[CH](CCCN
    C(=O)OCc4ccccc4)C(O)=O; c1ccc(cc1)CC(C(=
    O)NC(CCCNC(=O)OCc2ccccc2)C(=O)O)NC(=O)CN
    C(=O)c3cnc4c(n3)N=C(NC4=O)N; NC1=Nc2nc(c
    nc2C(=O)N1)C(=O)NCC(=O)N[C@@H](Cc3ccccc3
    )C(=O)N[C@@H](CCCNC(=O)OCc4ccccc4)C(O)=O    		 (2S)-2-[[(2S)-2-[2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic acid
    25813 JKV
    CHEMBL1778132
    ZINC000004674335    		 0 C9 H8 Cl N3 InChI=1S/C9H8ClN3/c10-7-3
    -1-6(2-4-7)8-5-9(11)13-12
    -8/h1-5H,(H3,11,12,13);
    XQPBZIITFQHIDI-UHFFFAOYSA-N    		 Nc1[nH]nc(c1)c2ccc(Cl)cc2; c1cc(ccc1c2cc
    ([nH]n2)N)Cl; c1(Cl)ccc(cc1)c2cc(N)nn2    		 3-(4-chlorophenyl)-1H-pyrazol-5-amine
    25814 JKW 1 C21 H23 F3 N4 O2 S2 InChI=1S/C21H23F3N4O2S2/c
    1-28-8-6-13(7-9-28)11-25-
    20-27-18(29)17(32-20)10-1
    5-12-31-19(26-15)14-2-4-1
    6(5-3-14)30-21(22,23)24/h
    2-5,12-13,32H,6-11H2,1H3,
    (H,25,27,29);
    IOLWBWFVDOMCKD-UHFFFAOYSA-N    		 CN1CCC(CC1)CNC2=NC(=O)C(=S2)Cc3csc(n3)c4
    ccc(cc4)OC(F)(F)F; CN1CCC(CC1)CNC2=NC(=O
    )C(=[SH]2)Cc3csc(n3)c4ccc(OC(F)(F)F)cc4    		 2-[(1-methylpiperidin-4-yl)methylamino]-5-[[2-[4-(trifluoromethyloxy)phenyl]-1,3-thiazol-4-yl]methyl]-1,3-thiazol-4-one
    25815 JKX
    ZINC000020246930    		 3 C10 H11 F N2 O InChI=1S/C10H11FN2O/c11-9
    -2-1-3-10(12-9)13-6-4-8(1
    4)5-7-13/h1-3H,4-7H2;
    VDABBWFIBCXQRU-UHFFFAOYSA-N    		 c1cc(nc(c1)F)N2CCC(=O)CC2; Fc1nc(ccc1)N1
    CCC(=O)CC1; Fc1cccc(n1)N2CCC(=O)CC2    		 1-(6-fluoropyridin-2-yl)piperidin-4-one
    25816 JKY
    ZINC000000093426    		 3 C8 H10 Cl N O2 S InChI=1S/C8H10ClNO2S/c1-1
    3(11,12)10-6-7-2-4-8(9)5-
    3-7/h2-5,10H,6H2,1H3;
    CRYRIYLKDDYXOB-UHFFFAOYSA-N    		 C[S](=O)(=O)NCc1ccc(Cl)cc1; c1(ccc(cc1)C
    NS(C)(=O)=O)Cl; CS(=O)(=O)NCc1ccc(cc1)Cl    		 N-[(4-chlorophenyl)methyl]methanesulfonamide
    25817 JKZ
    CHEMBL1233750
    ZINC000058638834    		 1 C9 H8 F3 N O InChI=1S/C9H8F3NO/c10-9(1
    1,12)6-4-8(14)13-7-3-1-2-
    5(6)7/h4H,1-3H2,(H,13,14);
    GSJGKNLMGQIWJH-UHFFFAOYSA-N    		 FC(F)(F)C1=CC(=O)NC2=C1CCC2; FC(F)(F)C=1
    C2=C(NC(=O)C=1)CCC2; C1CC2=C(C1)NC(=O)C=
    C2C(F)(F)F    		 4-(trifluoromethyl)-1,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-2-one
    25818 JL0 0 C43 H43 N4 O21 P3 InChI=1S/C43H43N4O21P3/c4
    8-18-5-23-68-71(62,63)67-
    22-4-17-47-42(55)30-12-10
    -28-34-29(11-13-31(35(30)
    34)43(47)56)41(54)46(40(2
    8)53)16-3-21-66-70(60,61)
    65-20-2-15-45-38(51)26-8-
    6-24-32-25(7-9-27(33(26)3
    2)39(45)52)37(50)44(36(24
    )49)14-1-19-64-69(57,58)5
    9/h6-13,48H,1-5,14-23H2,(
    H,60,61)(H,62,63)(H2,57,5
    8,59);
    FXOSPEYPRQTGKA-UHFFFAOYSA-N    		 c1cc2c3c(ccc4c3c1C(=O)N(C4=O)CCCOP(=O)(O
    )O)C(=O)N(C2=O)CCCOP(=O)(O)OCCCN5C(=O)c6
    ccc7c8c6c(ccc8C(=O)N(C7=O)CCCOP(=O)(O)OC
    CCO)C5=O; OCCCO[P](O)(=O)OCCCN1C(=O)c2cc
    c3C(=O)N(CCCO[P](O)(=O)OCCCN4C(=O)c5ccc6
    C(=O)N(CCCO[P](O)(O)=O)C(=O)c7ccc(C4=O)c
    5c67)C(=O)c8ccc(C1=O)c2c38    		 3-[13-methyl-5,7,12,14-tetrakis(oxidanylidene)-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl 3-[5,7,12,14-tetrakis(oxidanylidene)-13-(3-oxidanylpropyl)-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl]propyl hydrogen phosphate
    25819 JL1
    CHEMBL1625667
    ZINC000000131927    		 2 C13 H11 N O2 S InChI=1S/C13H11NO2S/c1-9-
    4-6-10(7-5-9)17-12-11(13(
    15)16)3-2-8-14-12/h2-8H,1
    H3,(H,15,16);
    VEZNUKVMXCLWMM-UHFFFAOYSA-N    		 Cc1ccc(cc1)Sc2c(cccn2)C(=O)O; Cc1ccc(Sc2
    ncccc2C(O)=O)cc1; c2cnc(Sc1ccc(cc1)C)c(C
    (=O)O)c2    		 2-[(4-methylphenyl)sulfanyl]pyridine-3-carboxylic acid
    25820 JL2
    CHEMBL206524    		 1 C24 H23 N5 O3 InChI=1S/C24H23N5O3/c1-30
    -20-13-18(14-21(31-2)22(2
    0)32-3)27-24-26-15-17-9-1
    1-29(23(17)28-24)19-8-4-6
    -16(12-19)7-5-10-25/h4,6,
    8-9,11-15H,5,7H2,1-3H3,(H
    ,26,27,28);
    KKVZKYOBQGDKIB-UHFFFAOYSA-N    		 COc1cc(cc(c1OC)OC)Nc2ncc3ccn(c3n2)c4cccc
    (c4)CCC#N; COc1cc(Nc2ncc3ccn(c4cccc(CCC#
    N)c4)c3n2)cc(OC)c1OC    		 3-[3-[2-[(3,4,5-trimethoxyphenyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanenitrile
    25821 JL3 24 C35 H70 N O8 P InChI=1S/C35H70NO8P/c1-3-
    5-7-9-11-13-15-17-19-21-2
    3-25-27-34(37)41-31-33(32
    -43-45(39,40)42-30-29-36)
    44-35(38)28-26-24-22-20-1
    8-16-14-12-10-8-6-4-2/h33
    H,3-32,36H2,1-2H3,(H,39,4
    0)/t33-/m1/s1;
    SKVKIGSFTGVBOX-MGBGTMOVSA-N    		 CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC
    N)OC(=O)CCCCCCCCCCCCCC; CCCCCCCCCCCCCCC(
    =O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCC
    CC; CCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=
    O)OCCN)OC(=O)CCCCCCCCCCCCCC; CCCCCCCCCCC
    CCCC(=O)OC[C@H](CO[P](O)(=O)OCCN)OC(=O)C
    CCCCCCCCCCCCC    		 [(2~{R})-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-pentadecanoyloxy-propyl] pentadecanoate;
    1,2-Dipentadecanoyl-sn-glycero-3-phosphoethanolamine;
    PE(15:0/15:0)
    25822 JL4
    ZINC000000158867    		 2 C9 H7 N O2 S2 InChI=1S/C9H7NO2S2/c1-5-1
    0-6(4-13-5)7-2-3-8(14-7)9
    (11)12/h2-4H,1H3,(H,11,12
    );
    AEDWMWQOFJYAGN-UHFFFAOYSA-N    		 Cc1nc(cs1)c2ccc(s2)C(=O)O; Cc1scc(n1)c2s
    c(cc2)C(O)=O; c2(ccc(c1nc(C)sc1)s2)C(=O)
    O    		 5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-carboxylic acid
    25823 JL5
    CHEMBL4537357    		 1 C29 H31 Cl N4 O4 S InChI=1S/C29H31ClN4O4S/c1
    -4-22-23(19-15-20(26(35)2
    5(30)17(19)2)34-12-10-33(
    3)11-13-34)24-27(31-16-32
    -28(24)39-22)38-21(29(36)
    37)14-18-8-6-5-7-9-18/h5-
    9,15-16,21,35H,4,10-14H2,
    1-3H3,(H,36,37)/t21-/m1/s
    1;
    OZKTZQZOQQOTJP-OAQYLSRUSA-N    		 CCc1sc2ncnc(O[C@H](Cc3ccccc3)C(O)=O)c2c1
    c4cc(N5CCN(C)CC5)c(O)c(Cl)c4C; CCc1c(c2c
    (ncnc2s1)OC(Cc3ccccc3)C(=O)O)c4cc(c(c(c4
    C)Cl)O)N5CCN(CC5)C; CCc1sc2ncnc(O[CH](Cc
    3ccccc3)C(O)=O)c2c1c4cc(N5CCN(C)CC5)c(O)
    c(Cl)c4C; CCc1c(c2c(ncnc2s1)O[C@H](Cc3cc
    ccc3)C(=O)O)c4cc(c(c(c4C)Cl)O)N5CCN(CC5)
    C    		 (2~{R})-2-[5-[3-chloranyl-2-methyl-5-(4-methylpiperazin-1-yl)-4-oxidanyl-phenyl]-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]oxy-3-phenyl-propanoic acid
    25824 JL6 3 C22 H23 N7 O InChI=1S/C22H23N7O/c30-22
    (27-16-8-10-29(13-16)20-3
    -1-2-9-25-20)21-19(26-17-
    11-23-14-24-12-17)7-6-18(
    28-21)15-4-5-15/h1-3,6-7,
    9,11-12,14-16,26H,4-5,8,1
    0,13H2,(H,27,30)/t16-/m1/
    s1;
    MBCVUFONUVANNW-MRXNPFEDSA-N    		 O=C(N[C@@H]1CCN(C1)c2ccccn2)c3nc(ccc3Nc4
    cncnc4)C5CC5; O=C(N[CH]1CCN(C1)c2ccccn2)
    c3nc(ccc3Nc4cncnc4)C5CC5; c1ccnc(c1)N2CC
    C(C2)NC(=O)c3c(ccc(n3)C4CC4)Nc5cncnc5; c
    1ccnc(c1)N2CC[C@H](C2)NC(=O)c3c(ccc(n3)C
    4CC4)Nc5cncnc5; O=C(NC1CCN(C1)c1ncccc1)c
    1nc(ccc1Nc1cncnc1)C1CC1    		 6-cyclopropyl-N-[(3R)-1-(pyridin-2-yl)pyrrolidin-3-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
    25825 JL7
    ZINC000002563893    		 2 C11 H6 F3 N O2 S InChI=1S/C11H6F3NO2S/c12-
    11(13,14)7-3-1-6(2-4-7)9-
    15-8(5-18-9)10(16)17/h1-5
    H,(H,16,17);
    NFDUVSSDGPDOLR-UHFFFAOYSA-N    		 c1cc(ccc1c2nc(cs2)C(=O)O)C(F)(F)F; c1cc(
    ccc1c2scc(C(=O)O)n2)C(F)(F)F; OC(=O)c1cs
    c(n1)c2ccc(cc2)C(F)(F)F    		 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid
    25826 JL8
    CHEMBL4515048    		 2 C24 H21 Cl N2 O4 S InChI=1S/C24H21ClN2O4S/c1
    -3-18-19(15-9-10-16(28)21
    (25)13(15)2)20-22(26-12-2
    7-23(20)32-18)31-17(24(29
    )30)11-14-7-5-4-6-8-14/h4
    -10,12,17,28H,3,11H2,1-2H
    3,(H,29,30)/t17-/m1/s1;
    RVYMEZGWKUJBHP-QGZVFWFLSA-N    		 CCc1c(c2c(ncnc2s1)OC(Cc3ccccc3)C(=O)O)c4
    ccc(c(c4C)Cl)O; CCc1sc2ncnc(O[C@H](Cc3cc
    ccc3)C(O)=O)c2c1c4ccc(O)c(Cl)c4C; CCc1sc
    2ncnc(O[CH](Cc3ccccc3)C(O)=O)c2c1c4ccc(O
    )c(Cl)c4C; CCc1c(c2c(ncnc2s1)O[C@H](Cc3c
    cccc3)C(=O)O)c4ccc(c(c4C)Cl)O    		 (2~{R})-2-[5-(3-chloranyl-2-methyl-4-oxidanyl-phenyl)-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]oxy-3-phenyl-propanoic acid
    25827 JL9
    CHEMBL3593715
    ZINC000072341821    		 2 C18 H23 N5 O InChI=1S/C18H23N5O/c24-17
    -15-3-1-2-4-16(15)20-18(2
    1-17)23-11-9-22(10-12-23)
    13-14-5-7-19-8-6-14/h5-8H
    ,1-4,9-13H2,(H,20,21,24);
    NZSKSXWSNJEOQY-UHFFFAOYSA-N    		 c1cnccc1CN2CCN(CC2)C3=NC4=C(CCCC4)C(=O)N
    3; O=C1NC(=NC2=C1CCCC2)N3CCN(CC3)Cc4ccnc
    c4    		 2-(4-((pyridin-4-yl)methyl)piperazin-1-yl)-3,4,5,6,7,8-hexahydroquinazolin-4-one
    25828 JLA
    CHEMBL1500396
    ZINC000000239446    		 1 C12 H15 N O2 InChI=1S/C12H15NO2/c14-12
    (15)10-4-6-11(7-5-10)13-8
    -2-1-3-9-13/h4-7H,1-3,8-9
    H2,(H,14,15);
    DGJNUESQBVPXAY-UHFFFAOYSA-N    		 c1cc(ccc1C(=O)O)N2CCCCC2; C1CCN(CC1)c2cc
    c(C(=O)O)cc2; OC(=O)c1ccc(cc1)N2CCCCC2    		 4-(piperidin-1-yl)benzoic acid
    25829 JLB
    CHEMBL4529278    		 1 C19 H17 N3 O3 S InChI=1S/C19H17N3O3S/c1-3
    -14-15(12-4-5-13-11(8-12)
    6-7-20-13)16-17(25-10(2)1
    9(23)24)21-9-22-18(16)26-
    14/h4-10,20H,3H2,1-2H3,(H
    ,23,24)/t10-/m1/s1;
    WBVIAMZVXIOLIK-SNVBAGLBSA-N    		 CCc1c(c2c(ncnc2s1)OC(C)C(=O)O)c3ccc4c(c3
    )cc[nH]4; CCc1sc2ncnc(O[CH](C)C(O)=O)c2c
    1c3ccc4[nH]ccc4c3; CCc1c(c2c(ncnc2s1)O[C
    @H](C)C(=O)O)c3ccc4c(c3)cc[nH]4; CCc1sc2
    ncnc(O[C@H](C)C(O)=O)c2c1c3ccc4[nH]ccc4c
    3    		 (2~{R})-2-[6-ethyl-5-(1~{H}-indol-5-yl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid
    25830 JLC 1 C17 H14 N6 O InChI=1S/C17H14N6O/c1-22-
    11-13(10-19-22)20-17(24)1
    5-9-14(12-5-3-2-4-6-12)21
    -16-7-8-18-23(15)16/h2-11
    H,1H3,(H,20,24);
    BGOUSPIMCWXCLA-UHFFFAOYSA-N    		 Cn1cc(cn1)NC(=O)c2cc(nc3n2ncc3)c4ccccc4;
    Cn1cc(NC(=O)c2cc(nc3ccnn23)c4ccccc4)cn1    		 ~{N}-(1-methylpyrazol-4-yl)-5-phenyl-pyrazolo[1,5-a]pyrimidine-7-carboxamide
    25831 JLD
    CHEMBL4971536
    ZINC000002529787    		 1 C13 H18 F N O InChI=1S/C13H18FNO/c1-15-
    7-6-13(11(8-15)9-16)10-2-
    4-12(14)5-3-10/h2-5,11,13
    ,16H,6-9H2,1H3/t11-,13-/m
    0/s1;
    CXRHUYYZISIIMT-AAEUAGOBSA-N    		 CN1CC[C@H]([C@@H](C1)CO)c2ccc(cc2)F; CN1
    CC[CH]([CH](CO)C1)c2ccc(F)cc2; c2(C1CCN(
    C)CC1CO)ccc(cc2)F; CN1CC[C@H]([C@H](CO)C
    1)c2ccc(F)cc2; CN1CCC(C(C1)CO)c2ccc(cc2)
    F    		 [(3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methanol
    25832 JLE
    CHEMBL4436725    		 4 C25 H22 N4 O2 S InChI=1S/C25H22N4O2S/c1-2
    -20-21(17-9-6-10-18-16(17
    )11-12-26-18)22-23(27-14-
    28-24(22)32-20)29-19(25(3
    0)31)13-15-7-4-3-5-8-15/h
    3-12,14,19,26H,2,13H2,1H3
    ,(H,30,31)(H,27,28,29)/t1
    9-/m1/s1;
    IZDAFHXFYWJQKU-LJQANCHMSA-N    		 CCc1sc2ncnc(N[CH](Cc3ccccc3)C(O)=O)c2c1c
    4cccc5[nH]ccc45; CCc1c(c2c(ncnc2s1)N[C@H
    ](Cc3ccccc3)C(=O)O)c4cccc5c4cc[nH]5; CCc
    1sc2ncnc(N[C@H](Cc3ccccc3)C(O)=O)c2c1c4c
    ccc5[nH]ccc45; CCc1c(c2c(ncnc2s1)NC(Cc3c
    cccc3)C(=O)O)c4cccc5c4cc[nH]5    		 (2~{R})-2-[[6-ethyl-5-(1~{H}-indol-4-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid
    25833 JLG
    CHEMBL1426654
    ZINC000000158692    		 5 C8 H5 N O2 S2 InChI=1S/C8H5NO2S2/c10-8(
    11)5-4-13-7(9-5)6-2-1-3-1
    2-6/h1-4H,(H,10,11);
    FGKCNTGJZXHKFJ-UHFFFAOYSA-N    		 c2c(c1scc(C(=O)O)n1)scc2; OC(=O)c1csc(n1
    )c2sccc2; c1cc(sc1)c2nc(cs2)C(=O)O    		 2-(thiophen-2-yl)-1,3-thiazole-4-carboxylic acid
    25834 JLH
    CHEMBL4472351    		 1 C31 H35 Cl N4 O4 S InChI=1S/C31H35ClN4O4S/c1
    -4-25-26(22-10-11-23(28(3
    2)20(22)2)39-17-16-36-14-
    12-35(3)13-15-36)27-29(33
    -19-34-30(27)41-25)40-24(
    31(37)38)18-21-8-6-5-7-9-
    21/h5-11,19,24H,4,12-18H2
    ,1-3H3,(H,37,38)/t24-/m1/
    s1;
    ORTDLNZBBWXSKF-XMMPIXPASA-N    		 CCc1sc2ncnc(O[CH](Cc3ccccc3)C(O)=O)c2c1c
    4ccc(OCCN5CCN(C)CC5)c(Cl)c4C; CCc1sc2ncn
    c(O[C@H](Cc3ccccc3)C(O)=O)c2c1c4ccc(OCCN
    5CCN(C)CC5)c(Cl)c4C; CCc1c(c2c(ncnc2s1)O
    C(Cc3ccccc3)C(=O)O)c4ccc(c(c4C)Cl)OCCN5C
    CN(CC5)C; CCc1c(c2c(ncnc2s1)O[C@H](Cc3cc
    ccc3)C(=O)O)c4ccc(c(c4C)Cl)OCCN5CCN(CC5)
    C    		 (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]oxy-3-phenyl-propanoic acid
    25835 JLI 4 C18 H14 N6 O3 InChI=1S/C18H14N6O3/c1-23
    -15(12(9-19-23)17(26)27)1
    6(25)21-14-7-8-24-10-13(2
    0-18(24)22-14)11-5-3-2-4-
    6-11/h2-10H,1H3,(H,26,27)
    (H,20,21,22,25);
    KHJRVZTUYGBHAC-UHFFFAOYSA-N    		 Cn1c(c(cn1)C(=O)O)C(=O)Nc2ccn3cc(nc3n2)c
    4ccccc4; Cn1ncc(C(O)=O)c1C(=O)Nc2ccn3cc(
    nc3n2)c4ccccc4; OC(=O)c1cnn(C)c1C(=O)Nc1
    ccn2cc(nc2n1)c1ccccc1    		 1-methyl-5-{[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]carbamoyl}-1H-pyrazole-4-carboxylic acid
    25836 JLJ
    CHEMBL384065
    ZINC000035010620    		 1 C17 H18 N4 O2 InChI=1S/C17H18N4O2/c1-12
    (2)7-9-23-15-10-14(5-4-13
    (15)11-18)20-17-19-8-6-16
    (21-17)22-3/h4-8,10H,9H2,
    1-3H3,(H,19,20,21);
    VFPQRVJYEMSZLR-UHFFFAOYSA-N    		 COc1ccnc(Nc2ccc(C#N)c(OCC=C(C)C)c2)n1; C
    C(=CCOc1cc(ccc1C#N)Nc2nccc(n2)OC)C; N#Cc
    1ccc(cc1OC\C=C(/C)C)Nc2nc(OC)ccn2    		 4-[(4-methoxypyrimidin-2-yl)amino]-2-[(3-methylbut-2-en-1-yl)oxy]benzonitrile
    25837 JLK
    CHEMBL4458675    		 1 C24 H23 N3 O2 S InChI=1S/C24H23N3O2S/c1-3
    -19-20(17-12-8-7-9-15(17)
    2)21-22(25-14-26-23(21)30
    -19)27-18(24(28)29)13-16-
    10-5-4-6-11-16/h4-12,14,1
    8H,3,13H2,1-2H3,(H,28,29)
    (H,25,26,27)/t18-/m1/s1;
    BJYZTAWEBOABQO-GOSISDBHSA-N    		 CCc1sc2ncnc(N[CH](Cc3ccccc3)C(O)=O)c2c1c
    4ccccc4C; CCc1c(c2c(ncnc2s1)NC(Cc3ccccc3
    )C(=O)O)c4ccccc4C; CCc1sc2ncnc(N[C@H](Cc
    3ccccc3)C(O)=O)c2c1c4ccccc4C; CCc1c(c2c(
    ncnc2s1)N[C@H](Cc3ccccc3)C(=O)O)c4ccccc4
    C    		 (2~{R})-2-[[6-ethyl-5-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid
    25838 JLL 4 C48 H60 N12 O12 S4 InChI=1S/C48H60N12O12S4/c
    61-41(7-3-1-5-39-43-35(21
    -73-39)57-47(65)59-43)55-
    37(23-75(67,68)69)45(63)4
    9-19-29-31-13-9-25(51-31)
    17-27-11-15-33(53-27)30(3
    4-16-12-28(54-34)18-26-10
    -14-32(29)52-26)20-50-46(
    64)38(24-76(70,71)72)56-4
    2(62)8-4-2-6-40-44-36(22-
    74-40)58-48(66)60-44/h9-1
    8,25,31,35-40,43-44,51,54
    H,1-8,19-24H2,(H,49,63)(H
    ,50,64)(H,55,61)(H,56,62)
    (H2,57,59,65)(H2,58,60,66
    )(H,67,68,69)(H,70,71,72)
    /b27-17-,28-18-,32-29-,34
    -30-/t25-,31+,35+,36+,37+
    ,38+,39+,40+,43+,44+/m1/s
    1;
    GOHRVMOEJJKEAR-NBUULTOJSA-N    		 C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)N[C@@H
    ](CS(=O)(=O)O)C(=O)NC/C/3=C/4\C=CC(=N4)/
    C=C\5/C=C/C(=C(/C6=N/C(=C\[C@H]7C=C[C@@H
    ]3N7)/C=C6)\CNC(=O)[C@H](CS(=O)(=O)O)NC(
    =O)CCCC[C@H]8[C@@H]9[C@H](CS8)NC(=O)N9)/
    N5)NC(=O)N2; C1C2C(C(S1)CCCCC(=O)NC(CS(=
    O)(=O)O)C(=O)NCC3=C4C=CC(=N4)C=C5C=CC(=C
    (C6=NC(=CC7C=CC3N7)C=C6)CNC(=O)C(CS(=O)(
    =O)O)NC(=O)CCCCC8C9C(CS8)NC(=O)N9)N5)NC(
    =O)N2; O[S](=O)(=O)C[CH](NC(=O)CCCC[CH]1
    SC[CH]2NC(=O)N[CH]12)C(=O)NCC3=C4C=CC(=N
    4)C=C5NC(=C(CNC(=O)[CH](C[S](O)(=O)=O)NC
    (=O)CCCC[CH]6SC[CH]7NC(=O)N[CH]67)C8=NC(
    =C[CH]9N[CH]3C=C9)C=C8)C=C5; O[S](=O)(=O
    )C[C@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)
    N[C@H]12)C(=O)NC/C3=C/4C=CC(=N/4)\C=C5/N
    \C(=C(CNC(=O)[C@H](C[S](O)(=O)=O)NC(=O)C
    CCC[C@@H]6SC[C@@H]7NC(=O)N[C@H]67)/C8=NC
    (=C\[C@@H]9N[C@H]3C=C9)/C=C8)C=C5    		 (2R)-2-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-[[(5Z,10Z,14Z,19Z)-15-[[[(2R)-2-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-sulfo-propanoyl]amino]methyl]-1,4,21,23-tetrahydroporphyrin-5-yl]methylamino]-3-oxidanylidene-propane-1-sulfonic acid;
    Iron-Porphyrin
    25839 JLM
    ZINC000000107768    		 3 C10 H8 O3 InChI=1S/C10H8O3/c1-6-7-4
    -2-3-5-8(7)13-9(6)10(11)1
    2/h2-5H,1H3,(H,11,12);
    YMZTUCZCQMQFMK-UHFFFAOYSA-N    		 c12c(C)c(C(O)=O)oc1cccc2; Cc1c(oc2ccccc1
    2)C(O)=O; Cc1c2ccccc2oc1C(=O)O    		 3-methyl-1-benzofuran-2-carboxylic acid
    25840 JLN
    ZINC000098209052    		 2 C10 H14 N3 O10 P InChI=1S/C10H14N3O10P/c14
    -3-12-8-5(10(17)18)11-2-1
    3(8)9-7(16)6(15)4(23-9)1-
    22-24(19,20)21/h2-4,6-7,9
    ,15-16H,1H2,(H,12,14)(H,1
    7,18)(H2,19,20,21)/t4-,6-
    ,7-,9-/m1/s1;
    UEBVPQPUWAADHX-FJGDRVTGSA-N    		 c1nc(c(n1C2C(C(C(O2)COP(=O)(O)O)O)O)NC=O
    )C(=O)O; c1nc(c(n1[C@H]2[C@@H]([C@@H]([C
    @H](O2)COP(=O)(O)O)O)O)NC=O)C(=O)O; O[CH
    ]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc(
    C(O)=O)c2NC=O; O[C@H]1[C@@H](O)[C@@H](O[
    C@@H]1CO[P](O)(O)=O)n2cnc(C(O)=O)c2NC=O    		 5-(FORMYLAMINO)-1-(5-O-PHOSPHONO-BETA-D-RIBOFURANOSYL)-1H-IMIDAZOLE-4-CARBOXYLIC ACID
    25841 JLO 2 C18 H21 N O InChI=1S/C18H21NO/c1-14(8
    -11-20)6-7-15-12-16-4-2-9
    -19-10-3-5-17(13-15)18(16
    )19/h6-8,11-13H,2-5,9-10H
    2,1H3/b7-6+,14-8+;
    LJFLJZQWTCHPOI-MDVYSFJGSA-N    		 CC(=CC=O)C=Cc1cc2c3c(c1)CCCN3CCC2; CC(=C
    C=O)C=Cc1cc2CCCN3CCCc(c1)c23; CC(=C/C=O)
    \C=C\c1cc2CCCN3CCCc(c1)c23; c13cc(cc2c1N
    (CCC2)CCC3)[C@H]=C/C(C)=C/C=O; C/C(=C\C=
    O)/C=C/c1cc2c3c(c1)CCCN3CCC2    		 (2E,4E)-3-methyl-5-(2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-9-yl)penta-2,4-dienal
    25842 JLP 0 C14 H21 N3 O4 InChI=1S/C14H21N3O4/c1-9-
    13(19)11(10(8-18)6-17-9)7
    -16-5-3-2-4-12(15)14(20)2
    1/h6-7,12,18-19H,2-5,8,15
    H2,1H3,(H,20,21)/b16-7+/t
    12-/m0/s1;
    HTUZUUIBHXGHPK-QFULYMJESA-N    		 Cc1ncc(CO)c(C=NCCCC[C@H](N)C(O)=O)c1O; C
    c1ncc(CO)c(C=NCCCC[CH](N)C(O)=O)c1O; Cc1
    c(c(c(cn1)CO)/C=N/CCCC[C@@H](C(=O)O)N)O;
    Cc1c(c(c(cn1)CO)C=NCCCCC(C(=O)O)N)O    		 (2S)-2-azanyl-6-[E-[5-(hydroxymethyl)-2-methyl-3-oxidanyl-pyridin-4-yl]methylideneamino]hexanoic acid
    25843 JLQ 6 C35 H70 N O8 P InChI=1S/C35H70NO8P/c1-3-
    5-7-9-11-13-15-16-18-19-2
    1-23-25-27-34(37)41-31-33
    (32-43-45(39,40)42-30-29-
    36)44-35(38)28-26-24-22-2
    0-17-14-12-10-8-6-4-2/h33
    H,3-32,36H2,1-2H3,(H,39,4
    0)/t33-/m1/s1;
    MMLCPRRXWWDUCM-MGBGTMOVSA-N    		 CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O
    CCN)OC(=O)CCCCCCCCCCCCC; CCCCCCCCCCCCCCC
    C(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCC
    CCC; CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O
    )(=O)OCCN)OC(=O)CCCCCCCCCCCCC; CCCCCCCCC
    CCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)
    CCCCCCCCCCCCC    		 [(2~{R})-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-tetradecanoyloxy-propyl] hexadecanoate;
    1-hexadecanoyl-2-tetradecanoyl-sn-glycero-3-phosphoethanolamine;
    PE(16:0/14:0)
    25844 JLR 4 C24 H15 F3 N4 O2 InChI=1S/C24H15F3N4O2/c25
    -24(26,27)33-18-8-4-7-17(
    15-18)30-14-12-22(32)23(2
    9-30)21-11-13-28-31(21)20
    -10-3-6-16-5-1-2-9-19(16)
    20/h1-15H;
    NIQZPERINOHQPA-UHFFFAOYSA-N    		 FC(F)(F)Oc1cccc(c1)N2C=CC(=O)C(=N2)c3ccn
    n3c4cccc5ccccc45; FC(F)(F)Oc1cccc(c1)N1C
    =CC(=O)C(=N1)c1ccnn1c1cccc2ccccc12; c1cc
    c2c(c1)cccc2n3c(ccn3)C4=NN(C=CC4=O)c5ccc
    c(c5)OC(F)(F)F    		 3-[1-(naphthalen-1-yl)-1H-pyrazol-5-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1H)-one
    25845 JLS
    ZINC000098209053    		 6 C48 H93 N O9 InChI=1S/C48H93NO9/c1-3-5
    -7-9-11-13-15-17-18-19-20
    -21-22-23-24-25-27-29-31-
    33-35-37-43(52)49-40(39-5
    7-48-47(56)46(55)45(54)42
    (38-50)58-48)44(53)41(51)
    36-34-32-30-28-26-16-14-1
    2-10-8-6-4-2/h17-18,40-42
    ,44-48,50-51,53-56H,3-16,
    19-39H2,1-2H3,(H,49,52)/b
    18-17-/t40-,41+,42+,44-,4
    5-,46-,47+,48-/m0/s1;
    QMLKBWVXCMTWOZ-WWHSRKRPSA-N    		 CCCCCCCCCCCCCCC(C(C(COC1C(C(C(C(O1)CO)O)
    O)O)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)O)O;
    CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO
    [C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)
    NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC; O=C(NC
    (COC1OC(C(O)C(O)C1O)CO)C(O)C(O)CCCCCCCCC
    CCCCC)CCCCCCCCCCCCC\C=C/CCCCCCCC; CCCCCC
    CCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H
    ]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CC
    CCCCCCCCCCC/C=C\CCCCCCCC)O)O; CCCCCCCCCC
    CCCC[CH](O)[CH](O)[CH](CO[CH]1O[CH](CO)[
    CH](O)[CH](O)[CH]1O)NC(=O)CCCCCCCCCCCCCC
    =CCCCCCCCC    		 (15Z)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]tetracos-15-enamide;
    PBS-44
    25846 JLT 2 C8 H18 O10 P2 InChI=1S/C8H18O10P2/c9-6-
    4(1-2-19(12,13)14)18-5(3-
    20(15,16)17)7(10)8(6)11/h
    4-11H,1-3H2,(H2,12,13,14)
    (H2,15,16,17)/t4-,5+,6-,7
    +,8+/m0/s1;
    BSBIMNCSLGLJLO-BZCSJUTBSA-N    		 C(CP(=O)(O)O)[C@H]1[C@@H]([C@H]([C@@H]([
    C@H](O1)CP(=O)(O)O)O)O)O; O[CH]1[CH](O)[
    CH](CC[P](O)(O)=O)O[CH](C[P](O)(O)=O)[CH
    ]1O; O[C@@H]1[C@@H](O)[C@H](CC[P](O)(O)=
    O)O[C@H](C[P](O)(O)=O)[C@H]1O; C(CP(=O)(
    O)O)C1C(C(C(C(O1)CP(=O)(O)O)O)O)O    		 3,7-anhydro-1,2,8-trideoxy-1,8-diphosphono-D-glycero-D-gulo-octitol;
    [(2~{S},3~{S},4~{R},5~{R},6~{S})-3,4,5-tris(oxidanyl)-6-(2-phosphonoethyl)oxan-2-yl]methylphosphonic acid
    25847 JLU 2 C21 H25 F N10 O10 P2 InChI=1S/C21H25FN10O10P2/
    c22-12-15-11(40-20(12)32-
    7-27-13-16(23)25-5-26-17(
    13)32)4-39-43(34,35)41-10
    -2-9(1-8(10)3-38-44(36,37
    )42-15)31-6-28-14-18(31)2
    9-21(24)30-19(14)33/h5-12
    ,15,20H,1-4H2,(H,34,35)(H
    ,36,37)(H2,23,25,26)(H3,2
    4,29,30,33)/t8-,9-,10+,11
    -,12-,15-,20-/m1/s1;
    MBBQTFXWIHOYHK-HRPBTLETSA-N    		 NC1=NC(=O)c2ncn([CH]3C[CH]4CO[P](O)(=O)O
    [CH]5[CH](F)[CH](O[CH]5CO[P](O)(=O)O[CH]
    4C3)n6cnc7c(N)ncnc67)c2N1; NC1=NC(=O)c2n
    cn([C@@H]3C[C@@H]4CO[P](O)(=O)O[C@H]5[C@
    @H](F)[C@@H](O[C@@H]5CO[P](O)(=O)O[C@H]4
    C3)n6cnc7c(N)ncnc67)c2N1; c1nc(c2c(n1)n(
    cn2)C3C(C4C(O3)COP(=O)(OC5CC(CC5COP(=O)(
    O4)O)n6cnc7c6NC(=NC7=O)N)O)F)N; c1nc(c2c
    (n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)CO
    P(=O)(O[C@H]5C[C@@H](C[C@@H]5COP(=O)(O4)
    O)n6cnc7c6NC(=NC7=O)N)O)F)N    		 9-[(1~{S},6~{R},8~{R},9~{R},10~{R},15~{R},17~{R})-8-(6-aminopurin-9-yl)-9-fluoranyl-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-17-yl]-2-azanyl-3~{H}-purin-6-one
    25848 JLV
    ZINC000005412926    		 1 C8 H16 N2 S InChI=1S/C8H16N2S/c1-9-8(
    11)10-7-5-3-2-4-6-7/h7H,2
    -6H2,1H3,(H2,9,10,11);
    PRAZUYSYQSKVQL-UHFFFAOYSA-N    		 CNC(=S)NC1CCCCC1; C1CCCC(NC(NC)=S)C1 N-cyclohexyl-N'-methylthiourea
    25849 JLW 1 C22 H29 N5 O5 S InChI=1S/C22H29N5O5S/c1-1
    2-8-10-14(17(28)16(12)21(
    29)27(6)7)23-19-20(26-33(
    30,31)25-19)24-18(22(3,4)
    5)15-11-9-13(2)32-15/h8-1
    1,18,28H,1-7H3,(H,23,25)(
    H,24,26)/t18-/m0/s1;
    MAYXLCLBDVEYAL-SFHVURJKSA-N    		 CN(C)C(=O)c1c(C)ccc(NC2=N[S](=O)(=O)N=C2
    N[CH](c3oc(C)cc3)C(C)(C)C)c1O; CN(C)C(=O
    )c1c(C)ccc(NC2=N[S](=O)(=O)N=C2N[C@@H](c
    3oc(C)cc3)C(C)(C)C)c1O; Cc1ccc(c(c1C(=O)
    N(C)C)O)NC2=NS(=O)(=O)N=C2N[C@@H](c3ccc(
    o3)C)C(C)(C)C; Cc1ccc(c(c1C(=O)N(C)C)O)N
    C2=NS(=O)(=O)N=C2NC(c3ccc(o3)C)C(C)(C)C    		 3-[[4-[[(1~{R})-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1,1-bis(oxidanylidene)-1,2,5-thiadiazol-3-yl]amino]-~{N},~{N},6-trimethyl-2-oxidanyl-benzamide
    25850 JLX
    CHEMBL1802612
    ZINC000009451208    		 2 C16 H13 F3 N6 InChI=1S/C16H13F3N6/c17-1
    6(18,19)15-23-22-14-6-5-1
    3(24-25(14)15)20-8-7-10-9
    -21-12-4-2-1-3-11(10)12/h
    1-6,9,21H,7-8H2,(H,20,24);
    FZKFDCYCUKXFBX-UHFFFAOYSA-N    		 c1ccc2c(c1)c(c[nH]2)CCNc3ccc4nnc(n4n3)C(
    F)(F)F; FC(F)(F)c1nnc2ccc(NCCc3c[nH]c4cc
    ccc34)nn12    		 N-[2-(1H-indol-3-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
    25851 JLY
    ZINC000000107350    		 1 C14 H13 N O S InChI=1S/C14H13NOS/c1-16-
    11-4-2-10(3-5-11)14-12-7-
    9-17-13(12)6-8-15-14/h2-5
    ,7,9H,6,8H2,1H3;
    BYZQPJHAZYJXRH-UHFFFAOYSA-N    		 COc1ccc(cc1)C2=NCCc3c2ccs3; c23c(C(c1ccc
    (OC)cc1)=NCC2)ccs3; COc1ccc(cc1)C2=NCCc3
    sccc23    		 4-(4-methoxyphenyl)-6,7-dihydrothieno[3,2-c]pyridine
    25852 JLZ
    ZINC000000127650    		 1 C8 H9 F N2 InChI=1S/C8H9FN2/c1-5-2-3
    -6(8(10)11)4-7(5)9/h2-4H,
    1H3,(H3,10,11);
    PWQHQNWOXBOOTJ-UHFFFAOYSA-N    		 [H]/N=C(/c1ccc(c(c1)F)C)\N; Cc1ccc(cc1F)
    C(=N)N; Fc1cc(C(=[N@H])N)ccc1C; Cc1ccc(c
    c1F)C(N)=N    		 3-fluoro-4-methylbenzenecarboximidamide
    25853 JM0
    CHEMBL1085374
    ZINC000049037523    		 4 C15 H19 N5 O3 S InChI=1S/C15H19N5O3S/c1-5
    -6-11-16-9(2)13-14(19-24(
    4,21)22)17-10-7-8-12(23-3
    )18-15(10)20(11)13/h7-8H,
    5-6H2,1-4H3,(H,17,19);
    WYHTXPAKFZNNJB-UHFFFAOYSA-N    		 CCCc1nc(C)c2n1c3nc(OC)ccc3nc2N[S](C)(=O)
    =O; CS(=O)(=O)Nc1nc2ccc(OC)nc2n2c1c(C)nc
    2CCC; CCCc1nc(c2n1c3c(ccc(n3)OC)nc2NS(=O
    )(=O)C)C    		 N-[(10S)-2-methoxy-7-methyl-9-propylimidazo[1,5-a]pyrido[3,2-e]pyrazin-6-yl]methanesulfonamide
    25854 JM1 1 C23 H12 F N3 O3 Ru InChI=1S/C17H8FN3O2.C5H5.
    CO.Ru/c18-7-5-9-12-13(17(
    23)21-16(12)22)11-8-3-1-2
    -4-10(8)20-15(11)14(9)19-
    6-7;1-2-4-5-3-1;1-2;/h1-6
    H,(H2,19,20,21,22,23);1-5
    H;;/q;;2*+1/p-1;
    IGUXRLCWWSQJKI-UHFFFAOYSA-M    		 c1ccc2c(c1)c3c4n2[Ru]5678(C9C5C6C7C89)([
    N]1=C4C(=CC(=C1)F)C1=C3C(=O)NC1=O)C#[O+]
    ; Fc1cn2|[Ru]|3|4|5|6(|C7C|3C|4C|5C|67)(
    C#[O+])n8c9ccccc9c%10c8c2c(c1)c%11C(=O)N
    C(=O)c%10%11; Fc6cn%11[Ru]4132(C5C1C2C3C
    45)(C#[O+])n9c8c%11c(c6)c7c(C(NC7=O)=O)c
    8c%10c9cccc%10    		 FLUORINATED PYRIDOCARBAZOLE CYCLOPENTADIENYL RU(CO) COMPLEX
    25855 JM2
    ZINC000044713351    		 2 C8 H17 N3 O2 S InChI=1S/C8H17N3O2S/c1-14
    -5-7(10)11-4-2-3-6(9)8(12
    )13/h6H,2-5,9H2,1H3,(H2,1
    0,11)(H,12,13)/t6-/m0/s1;
    VXQPBNRYLWZLLJ-LURJTMIESA-N    		 [H]/N=C(\CSC)/NCCC[C@@H](C(=O)O)N; CSCC(
    =N)NCCCC(C(=O)O)N; CSCC(=N)NCCC[C@H](N)C
    (O)=O; O=C(O)C(N)CCCNC(=[N@H])CSC; CSCC(
    =N)NCCC[CH](N)C(O)=O    		 N~5~-[2-(methylsulfanyl)ethanimidoyl]-L-ornithine
    25856 JM3
    CHEMBL5194581
    ZINC000019346414    		 2 C14 H16 N2 O2 InChI=1S/C14H16N2O2/c17-1
    3-4-3-11(10-16-6-8-18-9-7
    -16)12-2-1-5-15-14(12)13/
    h1-5,17H,6-10H2;
    AKUILKRKGZEPQD-UHFFFAOYSA-N    		 Oc1ccc(CN2CCOCC2)c3cccnc13; c1cc2c(ccc(c
    2nc1)O)CN3CCOCC3    		 5-(morpholin-4-ylmethyl)quinolin-8-ol
    25857 JM4
    ZINC000044713555    		 2 C11 H23 N3 O2 S InChI=1S/C11H23N3O2S/c1-8
    (2)17-7-5-10(13)14-6-3-4-
    9(12)11(15)16/h8-9H,3-7,1
    2H2,1-2H3,(H2,13,14)(H,15
    ,16)/t9-/m0/s1;
    YRGYNHWJLFBYTL-VIFPVBQESA-N    		 CC(C)SCCC(=N)NCCC[C@H](N)C(O)=O; CC(C)SC
    CC(=N)NCCC[CH](N)C(O)=O; CC(C)SCCC(=N)NC
    CCC(C(=O)O)N; [H]/N=C(/CCSC(C)C)\NCCC[C@
    @H](C(=O)O)N; O=C(O)C(N)CCCNC(=[N@H])CCS
    C(C)C    		 N~5~-{3-[(1-methylethyl)sulfanyl]propanimidoyl}-L-ornithine
    25858 JM5
    ZINC000044713550    		 2 C10 H21 N3 O2 S InChI=1S/C10H21N3O2S/c1-2
    -6-16-7-9(12)13-5-3-4-8(1
    1)10(14)15/h8H,2-7,11H2,1
    H3,(H2,12,13)(H,14,15)/t8
    -/m0/s1;
    RLVQEZKGBMYDBZ-QMMMGPOBSA-N    		 [H]/N=C(/CSCCC)\NCCC[C@@H](C(=O)O)N; CCC
    SCC(=N)NCCC[CH](N)C(O)=O; CCCSCC(=N)NCCC
    [C@H](N)C(O)=O; O=C(O)C(N)CCCNC(=[N@H])C
    SCCC; CCCSCC(=N)NCCCC(C(=O)O)N    		 N~5~-[2-(propylsulfanyl)ethanimidoyl]-L-ornithine
    25859 JM6
    ZINC000044713549    		 4 C10 H21 N3 O2 S InChI=1S/C10H21N3O2S/c1-1
    6-7-3-5-9(12)13-6-2-4-8(1
    1)10(14)15/h8H,2-7,11H2,1
    H3,(H2,12,13)(H,14,15)/t8
    -/m0/s1;
    BHXCYHGJTSQWOB-QMMMGPOBSA-N    		 CSCCCC(=N)NCCC[C@H](N)C(O)=O; [H]/N=C(/C
    CCSC)\NCCC[C@@H](C(=O)O)N; O=C(O)C(N)CCC
    NC(=[N@H])CCCSC; CSCCCC(=N)NCCCC(C(=O)O)
    N; CSCCCC(=N)NCCC[CH](N)C(O)=O    		 N~5~-[4-(methylsulfanyl)butanimidoyl]-L-ornithine
    25860 JM7
    ZINC000044713378    		 6 C9 H19 N3 O2 S InChI=1S/C9H19N3O2S/c1-2-
    15-6-8(11)12-5-3-4-7(10)9
    (13)14/h7H,2-6,10H2,1H3,(
    H2,11,12)(H,13,14)/t7-/m0
    /s1;
    GKZCWWBQARDOFD-ZETCQYMHSA-N    		 O=C(O)C(N)CCCNC(=[N@H])CSCC; [H]/N=C(\CS
    CC)/NCCC[C@@H](C(=O)O)N; CCSCC(=N)NCCC[C
    @H](N)C(O)=O; CCSCC(=N)NCCCC(C(=O)O)N; C
    CSCC(=N)NCCC[CH](N)C(O)=O    		 N~5~-[2-(ethylsulfanyl)ethanimidoyl]-L-ornithine
    25861 JM8
    ZINC000044713328    		 4 C10 H21 N3 O2 S InChI=1S/C10H21N3O2S/c1-2
    -16-7-5-9(12)13-6-3-4-8(1
    1)10(14)15/h8H,2-7,11H2,1
    H3,(H2,12,13)(H,14,15)/t8
    -/m0/s1;
    HAZXKSBWYNTCGM-QMMMGPOBSA-N    		 [H]/N=C(\CCSCC)/NCCC[C@@H](C(=O)O)N; CCS
    CCC(=N)NCCC[C@H](N)C(O)=O; CCSCCC(=N)NCC
    C[CH](N)C(O)=O; CCSCCC(=N)NCCCC(C(=O)O)N
    ; O=C(O)C(N)CCCNC(=[N@H])CCSCC    		 N~5~-[(3-(ethylsulfanyl)propanimidoyl]-L-ornithine
    25862 JM9 9 C48 H92 O6 InChI=1S/C48H92O6/c1-6-7-
    8-9-10-11-12-13-18-25-30-
    35-40-48(51)54-45(41-52-4
    6(49)38-33-28-23-19-14-16
    -21-26-31-36-43(2)3)42-53
    -47(50)39-34-29-24-20-15-
    17-22-27-32-37-44(4)5/h43
    -45H,6-42H2,1-5H3;
    FXZBBNDITVPQLC-UHFFFAOYSA-N    		 CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC
    C(C)C)COC(=O)CCCCCCCCCCCC(C)C    		 1,3-bis(13-methyltetradecanoyloxy)propan-2-yl pentadecanoate
    25863 JMA
    ZINC000004339088    		 1 C11 H12 Cl2 N2 O InChI=1S/C11H12Cl2N2O/c12
    -8-5-10-11(6-9(8)13)15(7-
    14-10)3-1-2-4-16/h5-7,16H
    ,1-4H2;
    FITCEBBVLDFPRJ-UHFFFAOYSA-N    		 OCCCCn1cnc2cc(Cl)c(Cl)cc12; c1c(c(Cl)cc2
    n(CCCCO)cnc12)Cl; c1c2c(cc(c1Cl)Cl)n(cn2
    )CCCCO    		 4-(5,6-dichloro-1H-benzimidazol-1-yl)butan-1-ol
    25864 JMB 1 C16 H19 Cl N InChI=1S/C16H18ClN/c1-2-1
    0-18-12-13-8-9-15(16(17)1
    1-13)14-6-4-3-5-7-14/h3-9
    ,11,18H,2,10,12H2,1H3/p+1;
    IROJKMDTRUNFOC-UHFFFAOYSA-O    		 CCC[NH2+]Cc1ccc(c(c1)Cl)c2ccccc2; CCC[NH
    2+]Cc1ccc(c(Cl)c1)c2ccccc2    		 (3-chloranyl-4-phenyl-phenyl)methyl-propyl-azanium
    25865 JMC 0 C11 H20 N3 O8 P InChI=1S/C11H20N3O8P/c1-1
    3-7(12)3-4-14(11(13)16)10
    -9(20-2)8(15)6(22-10)5-21
    -23(17,18)19/h3-4,6-10,15
    H,5,12H2,1-2H3,(H2,17,18,
    19)/t6-,7-,8-,9-,10-/m1/s
    1;
    BKSKIJTVQSZCSV-VVULQXIFSA-N    		 CN1C(C=CN(C1=O)C2C(C(C(O2)COP(=O)(O)O)O)
    OC)N; CO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O
    [CH]1N2C=C[CH](N)N(C)C2=O; CN1C(C=CN(C1=
    O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O
    )O)O)OC)N; CO[C@@H]1[C@H](O)[C@@H](CO[P]
    (O)(O)=O)O[C@H]1N2C=C[C@H](N)N(C)C2=O    		 [(2~{R},3~{R},4~{R},5~{R})-5-(4-azanyl-3-methyl-2-oxidanylidene-4~{H}-pyrimidin-1-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
    25866 JMD
    CHEMBL4534422
    ZINC000000167006    		 1 C9 H9 N O InChI=1S/C9H9NO/c10-7-9-3
    -1-8(2-4-9)5-6-11/h1-4,11
    H,5-6H2;
    RBSJBNYPTGMZIH-UHFFFAOYSA-N    		 OCCc1ccc(cc1)C#N; c1cc(ccc1CCO)C#N; C(c1
    ccc(CCO)cc1)#N    		 4-(2-hydroxyethyl)benzonitrile
    25867 JME 4 C23 H19 N7 O2 InChI=1S/C23H19N7O2/c1-28
    -21(17(12-25-28)23(32)29-
    8-5-9-29)22(31)27-18-10-2
    0-26-19(15-6-3-2-4-7-15)1
    4-30(20)13-16(18)11-24/h2
    -4,6-7,10,12-14H,5,8-9H2,
    1H3,(H,27,31);
    MSIQVBJCIZEEHP-UHFFFAOYSA-N    		 O=C(c1cnn(C)c1C(=O)Nc1cc2nc(cn2cc1C#N)c1
    ccccc1)N1CCC1; Cn1ncc(C(=O)N2CCC2)c1C(=O
    )Nc3cc4nc(cn4cc3C#N)c5ccccc5; Cn1c(c(cn1
    )C(=O)N2CCC2)C(=O)Nc3cc4nc(cn4cc3C#N)c5c
    cccc5    		 4-(azetidine-1-carbonyl)-N-[(4R)-6-cyano-2-phenylimidazo[1,2-a]pyridin-7-yl]-1-methyl-1H-pyrazole-5-carboxamide
    25868 JMF 11 C21 H24 N6 O2 InChI=1S/C21H24N6O2/c1-2-
    3-4-10-23-20(28)16-5-7-18
    (8-6-16)27-13-19(24-15-27
    )25-21(29)17-9-11-26(12-1
    7)14-22/h1,5-8,13-15,17,2
    2H,3-4,9-12H2,(H,23,28)(H
    ,25,29)/b22-14+/t17-/m0/s
    1;
    KKFJHFIPJQGQCG-NIZGNDASSA-N    		 N=CN1CC[C@@H](C1)C(=O)Nc2cn(cn2)c3ccc(cc
    3)C(=O)NCCCC#C; C#CCCCNC(=O)c1ccc(cc1)n2
    cc(nc2)NC(=O)C3CCN(C3)C=N; [H]/N=C/N1CC[
    C@@H](C1)C(=O)Nc2cn(cn2)c3ccc(cc3)C(=O)N
    CCCC#C; N=CN1CC[CH](C1)C(=O)Nc2cn(cn2)c3
    ccc(cc3)C(=O)NCCCC#C    		 (3S)-1-(iminomethyl)-N-[1-[4-(pent-4-ynylcarbamoyl)phenyl]imidazol-4-yl]pyrrolidine-3-carboxamide;
    (3S)-1-cyano-N-[1-[4-(pent-4-ynylcarbamoyl)phenyl]imidazol-4-yl]pyrrolidine-3-carboxamide, reacted form of
    25869 JMG
    CHEMBL3951007
    ZINC000000158686    		 4 C11 H8 O2 S InChI=1S/C11H8O2S/c12-11(
    13)10-7-6-9(14-10)8-4-2-1
    -3-5-8/h1-7H,(H,12,13);
    QGMFBCDNJUZQBZ-UHFFFAOYSA-N    		 c1ccc(cc1)c2ccc(s2)C(=O)O; c2c(c1ccc(C(O
    )=O)s1)cccc2; OC(=O)c1sc(cc1)c2ccccc2    		 5-phenylthiophene-2-carboxylic acid
    25870 JMH 0 C10 H16 N3 O8 P InChI=1S/C10H16N3O8P/c1-1
    2-6(11)2-3-13(10(12)16)9-
    8(15)7(14)5(21-9)4-20-22(
    17,18)19/h2-3,5,7-9,11,14
    -15H,4H2,1H3,(H2,17,18,19
    )/b11-6-/t5-,7-,8-,9-/m1/
    s1;
    ZEGVEFNYAXGPPR-MJSKEWNISA-N    		 CN1C(=N)C=CN(C1=O)C2C(C(C(O2)COP(=O)(O)O
    )O)O; [H]/N=C\1/C=CN(C(=O)N1C)[C@H]2[C@@
    H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O; CN1C
    (=N)C=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@
    @H](O)[C@H]2O)C1=O; CN1C(=N)C=CN([CH]2O[
    CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C1=O    		 3-Methylcytidine- 5'-monophosphate
    25871 JMI 4 C16 H23 N O7 InChI=1S/C16H23NO7/c1-9(1
    9)17-7-6-10-2-4-11(5-3-10
    )23-16-15(22)14(21)13(20)
    12(8-18)24-16/h2-5,12-16,
    18,20-22H,6-8H2,1H3,(H,17
    ,19)/t12-,13-,14+,15+,16+
    /m1/s1;
    JVYCDFJBIOIPDL-OWYFMNJBSA-N    		 CC(=O)NCCc1ccc(cc1)O[C@@H]2[C@H]([C@H]([
    C@@H]([C@H](O2)CO)O)O)O; CC(=O)NCCc1ccc(
    O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)cc1;
    CC(=O)NCCc1ccc(cc1)OC2C(C(C(C(O2)CO)O)O
    )O; CC(=O)NCCc1ccc(O[C@H]2O[C@H](CO)[C@@
    H](O)[C@H](O)[C@@H]2O)cc1    		 ~{N}-[2-[4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]ethyl]ethanamide
    25872 JMJ
    CHEMBL1308236
    ZINC000000364057    		 1 C8 H7 N3 O2 S2 InChI=1S/C8H7N3O2S2/c1-14
    -8-11-10-7(15-8)9-6(12)5-
    3-2-4-13-5/h2-4H,1H3,(H,9
    ,10,12);
    OEGYSMUYNKDGCN-UHFFFAOYSA-N    		 CSc1sc(NC(=O)c2occc2)nn1; c2coc(C(Nc1nnc
    (SC)s1)=O)c2; CSc1nnc(s1)NC(=O)c2ccco2    		 N-[5-(methylsulfanyl)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
    25873 JMK 1 C20 H20 N4 S InChI=1S/C20H20N4S/c1-2-6
    -17-16(5-1)15(13-21-17)14
    -23-9-11-24(12-10-23)20-2
    2-18-7-3-4-8-19(18)25-20/
    h1-8,13,21H,9-12,14H2;
    RCRIPVWIXYCQFS-UHFFFAOYSA-N    		 C1CN(CCN1Cc2c[nH]c3ccccc23)c4sc5ccccc5n4
    ; c1ccc2c(c1)c(c[nH]2)CN3CCN(CC3)c4nc5cc
    ccc5s4    		 2-[4-(1~{H}-indol-3-ylmethyl)piperazin-1-yl]-1,3-benzothiazole
    25874 JML 4 C19 H17 N3 O2 InChI=1S/C19H17N3O2/c1-19
    (2)12-8-9-13-16(15(12)17(
    23)22-18(19)24)21-14(20-1
    3)10-11-6-4-3-5-7-11/h3-9
    H,10H2,1-2H3,(H,20,21)(H,
    22,23,24);
    UGKFKEYUQJUJCE-UHFFFAOYSA-N    		 CC1(c2ccc3c(c2C(=O)NC1=O)[nH]c(n3)Cc4ccc
    cc4)C; O=C1NC(=O)C(C)(C)c2ccc3nc(Cc4cccc
    c4)[NH]c3c12; CC1(C)C(=O)NC(=O)c2c3[nH]c
    (Cc4ccccc4)nc3ccc12    		 2-benzyl-6,6-dimethyl-1H-imidazo[4,5-h]isoquinoline-7,9(6H,8H)-dione
    25875 JMM
    CHEMBL1330545
    ZINC000000970783    		 20 C13 H16 N2 O3 InChI=1S/C13H16N2O3/c16-1
    2(10-3-4-10)14-5-7-15(8-6
    -14)13(17)11-2-1-9-18-11/
    h1-2,9-10H,3-8H2;
    SMBREKYBPARCFW-UHFFFAOYSA-N    		 O=C(C1CC1)N2CCN(CC2)C(=O)c3occc3; C3N(C(
    =O)C1CC1)CCN(C(c2ccco2)=O)C3; c1cc(oc1)C
    (=O)N2CCN(CC2)C(=O)C3CC3    		 [4-(cyclopropanecarbonyl)piperazin-1-yl](furan-2-yl)methanone
    25876 JMN 2 C16 H21 N O2 InChI=1S/C16H21NO2/c1-4-8
    -17-9-7-16(15(18)11-17)19
    -14-6-5-12(2)13(3)10-14/h
    1,5-6,10,15-16,18H,7-9,11
    H2,2-3H3/t15-,16-/m0/s1;
    DUHWBGRBPQCVNS-HOTGVXAUSA-N    		 Cc1ccc(cc1C)OC2CCN(CC2O)CC#C; Cc1ccc(O[C
    @H]2CCN(CC#C)C[C@@H]2O)cc1C; Cc1ccc(cc1C
    )O[C@H]2CCN(C[C@@H]2O)CC#C; Cc1ccc(O[CH]
    2CCN(CC#C)C[CH]2O)cc1C    		 (3~{S},4~{S})-4-(3,4-dimethylphenoxy)-1-prop-2-ynyl-piperidin-3-ol
    25877 JMO 0 C9 H14 N2 O4 InChI=1S/C9H14N2O4/c1-6(1
    1-2)9(14)15-7(8(12)13)4-3
    -5-10/h6-7,11H,3-4H2,1-2H
    3,(H,12,13)/t6-,7+/m0/s1;
    DHDJOACTYANFTO-NKWVEPMBSA-N    		 CC(C(=O)OC(CCC#N)C(=O)O)NC; C[C@@H](C(=O
    )O[C@H](CCC#N)C(=O)O)NC; CN[C@@H](C)C(=O
    )O[C@H](CCC#N)C(O)=O; CN[CH](C)C(=O)O[CH
    ](CCC#N)C(O)=O    		 (2R)-4-cyano-2-[(2~{S})-2-(methylamino)propanoyl]oxy-butanoic acid
    25878 JMP
    ZINC000010715425    		 2 C17 H17 N O4 InChI=1S/C17H17NO4/c1-11(
    2)22-13-7-5-6-12(10-13)18
    -16(19)14-8-3-4-9-15(14)1
    7(20)21/h3-11H,1-2H3,(H,1
    8,19)(H,20,21);
    KYJJIYQTBSEESE-UHFFFAOYSA-N    		 CC(C)Oc1cccc(c1)NC(=O)c2ccccc2C(=O)O; CC
    (C)Oc1cccc(NC(=O)c2ccccc2C(O)=O)c1    		 2-{[3-(1-methylethoxy)phenyl]carbamoyl}benzoic acid;
    N-(3-Isopropoxy-phenyl)-phthalamicacid
    25879 JMQ
    CHEMBL493456
    ZINC000038878792    		 2 C12 H16 N4 O4 InChI=1S/C12H16N4O4/c17-4
    -7-11(19)8(18)3-16(7)2-6-
    1-13-10-9(6)14-5-15-12(10
    )20/h1,5,7-8,11,13,17-19H
    ,2-4H2,(H,14,15,20)/t7-,8
    +,11-/m1/s1;
    OKGGSJRJIFFOGK-VHSKPIJISA-N    		 OC[C@@H]1[C@@H](O)[C@@H](O)CN1Cc2c[nH]c3
    C(=O)NC=Nc23; O=C2NC=Nc1c(cnc12)CN3C(C(O
    )C(O)C3)CO; c1c(c2c([nH]1)C(=O)NC=N2)CN3
    CC(C(C3CO)O)O; c1c(c2c([nH]1)C(=O)NC=N2)
    C[N@]3C[C@@H]([C@@H]([C@H]3CO)O)O; OC[CH
    ]1[CH](O)[CH](O)CN1Cc2c[nH]c3C(=O)NC=Nc2
    3    		 7-(((2R,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl)methyl)-3H-pyrrolo[3,2-d]pyrimidin-4(5H)-one
    25880 JMR 1 C12 H15 Br Cl N3 O2 S InChI=1S/C12H15BrClN3O2S/
    c13-12-5-10(14)2-1-9(12)7
    -20(18,19)16-11-3-4-17(6-
    11)8-15/h1-2,5,8,11,15-16
    H,3-4,6-7H2/b15-8-/t11-/m
    0/s1;
    JCYNDVNUPRPXTG-LWHXSLQUSA-N    		 Clc1ccc(C[S](=O)(=O)N[CH]2CCN(C2)C=N)c(B
    r)c1; [H]/N=C\N1CC[C@@H](C1)NS(=O)(=O)Cc
    2ccc(cc2Br)Cl; Clc1ccc(C[S](=O)(=O)N[C@H
    ]2CCN(C2)C=N)c(Br)c1; N=CN1CCC(NS(=O)(=O
    )Cc2ccc(Cl)cc2Br)C1; c1cc(c(cc1Cl)Br)CS(
    =O)(=O)NC2CCN(C2)C=N    		 1-(2-bromo-4-chlorophenyl)-N-{(3S)-1-[(E)-iminomethyl]pyrrolidin-3-yl}methanesulfonamide
    25881 JMS
    CHEMBL509
    DB00939
    ZINC000000001655    		 6 C14 H11 Cl2 N O2 InChI=1S/C14H11Cl2NO2/c1-
    8-6-7-10(15)13(12(8)16)17
    -11-5-3-2-4-9(11)14(18)19
    /h2-7,17H,1H3,(H,18,19);
    SBDNJUWAMKYJOX-UHFFFAOYSA-N    		 Cc1ccc(c(c1Cl)Nc2ccccc2C(=O)O)Cl; Cc1ccc
    (Cl)c(Nc2ccccc2C(O)=O)c1Cl; Clc2ccc(c(Cl
    )c2Nc1ccccc1C(=O)O)C    		 2-[(2,6-dichloro-3-methyl-phenyl)amino]benzoic acid;
    meclofenamic acid
    25882 JMT 2 C20 H20 N4 O S InChI=1S/C20H20N4OS/c25-1
    5-5-6-17-16(11-15)14(12-2
    1-17)13-23-7-9-24(10-8-23
    )20-22-18-3-1-2-4-19(18)2
    6-20/h1-6,11-12,21,25H,7-
    10,13H2;
    RXEWNCAVTJMLIP-UHFFFAOYSA-N    		 Oc1ccc2[nH]cc(CN3CCN(CC3)c4sc5ccccc5n4)c
    2c1; c1ccc2c(c1)nc(s2)N3CCN(CC3)Cc4c[nH]
    c5c4cc(cc5)O    		 3-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]methyl]-1~{H}-indol-5-ol
    25883 JMU 4 C24 H21 N7 O3 InChI=1S/C24H21N7O3/c1-29
    -14-18(24(33)30-7-9-34-10
    -8-30)22(28-29)23(32)27-1
    9-11-21-26-20(16-5-3-2-4-
    6-16)15-31(21)13-17(19)12
    -25/h2-6,11,13-15H,7-10H2
    ,1H3,(H,27,32);
    AUIFPDZDQMKKNE-UHFFFAOYSA-N    		 Cn1cc(c(n1)C(=O)Nc2cc3nc(cn3cc2C#N)c4ccc
    cc4)C(=O)N5CCOCC5; O=C(c1cn(C)nc1C(=O)Nc
    1cc2nc(cn2cc1C#N)c1ccccc1)N1CCOCC1; Cn1c
    c(C(=O)N2CCOCC2)c(n1)C(=O)Nc3cc4nc(cn4cc
    3C#N)c5ccccc5    		 N-[(4R)-6-cyano-2-phenylimidazo[1,2-a]pyridin-7-yl]-1-methyl-4-(morpholine-4-carbonyl)-1H-pyrazole-3-carboxamide
    25884 JMV
    CHEMBL3247405
    ZINC000001656239    		 2 C8 H7 Cl O3 InChI=1S/C8H7ClO3/c9-6-2-
    1-3-7(4-6)12-5-8(10)11/h1
    -4H,5H2,(H,10,11);
    XSBUXVWJQVTYLC-UHFFFAOYSA-N    		 c1(cc(OCC(O)=O)ccc1)Cl; OC(=O)COc1cccc(C
    l)c1; c1cc(cc(c1)Cl)OCC(=O)O    		 (3-chlorophenoxy)acetic acid
    25885 JMW 1 C20 H19 Cl N4 O S InChI=1S/C20H19ClN4OS/c21
    -14-1-4-19-18(9-14)23-20(
    27-19)25-7-5-24(6-8-25)12
    -13-11-22-17-3-2-15(26)10
    -16(13)17/h1-4,9-11,22,26
    H,5-8,12H2;
    HPPQAIGIZOCWPQ-UHFFFAOYSA-N    		 c1cc2c(cc1O)c(c[nH]2)CN3CCN(CC3)c4nc5cc(
    ccc5s4)Cl; Oc1ccc2[nH]cc(CN3CCN(CC3)c4sc
    5ccc(Cl)cc5n4)c2c1    		 3-[[4-(5-chloranyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methyl]-1~{H}-indol-5-ol
    25886 JMX 0 C19 H19 Br N2 O2 InChI=1S/C19H19BrN2O2/c1-
    21-17(19(23)24)10-14-12-2
    2(18-5-3-2-4-16(14)18)11-
    13-6-8-15(20)9-7-13/h2-9,
    12,17,21H,10-11H2,1H3,(H,
    23,24)/t17-/m0/s1;
    GEVMMIKHVGIGMB-KRWDZBQOSA-N    		 CNC(Cc1cn(c2c1cccc2)Cc3ccc(cc3)Br)C(=O)O
    ; CN[CH](Cc1cn(Cc2ccc(Br)cc2)c3ccccc13)C
    (O)=O; CN[C@@H](Cc1cn(c2c1cccc2)Cc3ccc(c
    c3)Br)C(=O)O; CN[C@@H](Cc1cn(Cc2ccc(Br)c
    c2)c3ccccc13)C(O)=O    		 (2S)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-2-(methylamino)propanoic acid;
    SC45647
    25887 JMY 1 C13 H14 F N O3 InChI=1S/C13H14FNO3/c1-7(
    17)15-5-8(6-16)12-11(15)9
    -3-2-4-10(14)13(9)18-12/h
    2-4,8,11-12,16H,5-6H2,1H3
    /t8-,11-,12-/m0/s1;
    QAMAJYLGSCIONW-UWJYBYFXSA-N    		 CC(=O)N1C[C@@H](CO)[C@@H]2Oc3c(F)cccc3[C
    @H]12; CC(=O)N1CC(C2C1c3cccc(c3O2)F)CO;
    CC(=O)N1C[C@H]([C@H]2[C@@H]1c3cccc(c3O2)
    F)CO; CC(=O)N1C[CH](CO)[CH]2Oc3c(F)cccc3
    [CH]12; c1cc(c2c(c1)C3N(C(C)=O)CC(C3O2)C
    O)F    		 1-[(3S,3aS,8bS)-5-fluoro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-[1]benzofuro[3,2-b]pyrrol-1-yl]ethan-1-one
    25888 JMZ
    CHEMBL1688215    		 1 C11 H10 N6 InChI=1S/C11H10N6/c12-10-
    7-2-1-6(5-9(7)16-17-10)8-
    3-4-14-11(13)15-8/h1-5H,(
    H3,12,16,17)(H2,13,14,15);
    QVWIVWPIJUYRRF-UHFFFAOYSA-N    		 n2c(c1ccc(cc1n2)c3nc(ncc3)N)N; Nc1nccc(n
    1)c2ccc3c(N)n[nH]c3c2; c1cc2c(cc1c3ccnc(
    n3)N)[nH]nc2N    		 6-(2-aminopyrimidin-4-yl)-1H-indazol-3-amine
    25889 JN0
    CHEMBL491515
    ZINC000014762993    		 2 C20 H18 O6 InChI=1S/C20H18O6/c1-10(2
    )3-4-11-5-12(6-16(23)19(1
    1)24)14-9-26-17-8-13(21)7
    -15(22)18(17)20(14)25/h3,
    5-9,21-24H,4H2,1-2H3;
    JOQWUUJQWPZLAT-UHFFFAOYSA-N    		 CC(C)=CCc1cc(cc(O)c1O)C2=COc3cc(O)cc(O)c
    3C2=O; CC(=CCc1cc(cc(c1O)O)C2=COc3cc(cc(
    c3C2=O)O)O)C    		 3-[3-(3-methylbut-2-enyl)-4,5-bis(oxidanyl)phenyl]-5,7-bis(oxidanyl)chromen-4-one;
    Glycyrrhisoflavone
    25890 JN1 2 C10 H10 N2 O3 S InChI=1S/C10H10N2O3S/c13-
    10-6-12-5-8(11-10)7-3-1-2
    -4-9(7)16(12,14)15/h1-4,8
    H,5-6H2,(H,11,13)/t8-/m0/
    s1;
    OILUHIZMKUPPSN-QMMMGPOBSA-N    		 c3ccc2c(C1CN(CC(=O)N1)S2(=O)=O)c3; O=C1C
    [N]2C[CH](N1)c3ccccc3[S]2(=O)=O; c1ccc2c
    (c1)[C@@H]3C[N@](S2(=O)=O)CC(=O)N3; O=C1
    C[N@@]2C[C@H](N1)c3ccccc3[S]2(=O)=O; c1c
    cc2c(c1)C3CN(S2(=O)=O)CC(=O)N3    		 (6R)-5,6-dihydro-1H-2,6-methano-1lambda~6~-1lambda~6~,2,5-benzothiadiazocine-1,1,4(3H)-trione
    25891 JN2 1 C19 H20 F N O6 InChI=1S/C19H20FNO6/c20-1
    3-6-4-10(5-7-13)11-2-1-3-
    12(8-11)18(26)21-19-17(25
    )16(24)15(23)14(9-22)27-1
    9/h1-8,14-17,19,22-25H,9H
    2,(H,21,26)/t14-,15-,16+,
    17-,19-/m1/s1;
    ZNFXGMNTWYBCJQ-OGJJZOIMSA-N    		 c1cc(cc(c1)C(=O)NC2C(C(C(C(O2)CO)O)O)O)c
    3ccc(cc3)F; OC[C@H]1O[C@@H](NC(=O)c2cccc
    (c2)c3ccc(F)cc3)[C@H](O)[C@@H](O)[C@@H]1
    O; OC[CH]1O[CH](NC(=O)c2cccc(c2)c3ccc(F)
    cc3)[CH](O)[CH](O)[CH]1O; c1cc(cc(c1)C(=
    O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO
    )O)O)O)c3ccc(cc3)F    		 3-(4-fluorophenyl)-~{N}-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]benzamide
    25892 JN3
    CHEMBL240597
    DB06777
    ZINC000003914808    		 17 C24 H40 O4 InChI=1S/C24H40O4/c1-14(4
    -7-21(27)28)17-5-6-18-22-
    19(9-11-24(17,18)3)23(2)1
    0-8-16(25)12-15(23)13-20(
    22)26/h14-20,22,25-26H,4-
    13H2,1-3H3,(H,27,28)/t14-
    ,15+,16-,17-,18+,19+,20-,
    22+,23+,24-/m1/s1;
    RUDATBOHQWOJDD-BSWAIDMHSA-N    		 CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C
    4)O)C)O)C; C[C@H](CCC(=O)O)[C@H]1CC[C@@H
    ]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@
    @]3(CC[C@H](C4)O)C)O)C; O=C(O)CCC(C4C3(C
    (C1C(C2(C(CC1O)CC(O)CC2)C)CC3)CC4)C)C; C
    [CH](CCC(O)=O)[CH]1CC[CH]2[CH]3[CH](O)C[
    CH]4C[CH](O)CC[C]4(C)[CH]3CC[C]12C; C[C@
    H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O
    )C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]
    12C    		 CHENODEOXYCHOLIC ACID;
    (3ALPHA,5ALPHA,7BETA,8ALPHA,17ALPHA)-3,7-DIHYDROXYCHOLAN-24-OIC ACID
    25893 JN4
    ZINC000095920622    		 4 C21 H21 N3 O4 S InChI=1S/C21H21N3O4S/c1-3
    -22-21(27)24-11-10-15-16(
    13-24)29-19(18(15)20(26)2
    8-4-2)23-17(25)12-14-8-6-
    5-7-9-14/h3-9H,1-2,10-13H
    2,(H,22,27)(H,23,25);
    WQVFFOUZABKGIL-UHFFFAOYSA-N    		 O=C(O\C=C)c1c3c(sc1NC(=O)Cc2ccccc2)CN(C(
    =O)N\C=C)CC3; C=CNC(=O)N1CCc2c(sc(c2C(=O
    )OC=C)NC(=O)Cc3ccccc3)C1; C=CNC(=O)N1CCc
    2c(C1)sc(NC(=O)Cc3ccccc3)c2C(=O)OC=C    		 ethenyl 6-(ethenylcarbamoyl)-2-[(phenylacetyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
    25894 JN5
    DB08022
    ZINC000016052772    		 1 C20 H16 N6 S InChI=1S/C20H16N6S/c21-12
    -15(19-25-17-5-1-2-6-18(1
    7)27-19)16-8-11-24-20(26-
    16)23-10-7-14-4-3-9-22-13
    -14/h1-6,8-9,11,13,15H,7,
    10H2,(H,23,24,26)/t15-/m1
    /s1;
    RCYPVQCPYKNSTG-OAHLLOKOSA-N    		 c1ccc2c(c1)nc(s2)C(C#N)c3ccnc(n3)NCCc4cc
    cnc4; N#C[CH](c1sc2ccccc2n1)c3ccnc(NCCc4
    cccnc4)n3; N#C[C@@H](c1sc2ccccc2n1)c3ccn
    c(NCCc4cccnc4)n3; N#CC(c1nc2ccccc2s1)c3n
    c(ncc3)NCCc4cccnc4    		 (2S)-1,3-benzothiazol-2-yl{2-[(2-pyridin-3-ylethyl)amino]pyrimidin-4-yl}ethanenitrile
    25895 JN6 4 C20 H19 N7 O3 InChI=1S/C20H19N7O3/c1-26
    -17(14(11-22-26)18(29)21-
    8-10-28)19(30)24-16-7-9-2
    7-12-15(23-20(27)25-16)13
    -5-3-2-4-6-13/h2-7,9,11-1
    2,28H,8,10H2,1H3,(H,21,29
    )(H,23,24,25,30);
    DCBNCLCYKVAMBW-UHFFFAOYSA-N    		 Cn1ncc(C(=O)NCCO)c1C(=O)Nc2ccn3cc(nc3n2)
    c4ccccc4; Cn1c(c(cn1)C(=O)NCCO)C(=O)Nc2c
    cn3cc(nc3n2)c4ccccc4; O=C(NCCO)c1cnn(C)c
    1C(=O)Nc1ccn2cc(nc2n1)c1ccccc1    		 N~4~-(2-hydroxyethyl)-1-methyl-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-1H-pyrazole-4,5-dicarboxamide
    25896 JN7
    ZINC000095920623    		 4 C22 H24 N2 O5 S2 InChI=1S/C22H24N2O5S2/c1-
    2-28-22(27)24-10-9-16-17(
    13-24)31-20(23-18(25)12-1
    5-8-5-11-30-15)19(16)21(2
    6)29-14-6-3-4-7-14/h2,5,8
    ,11,14H,1,3-4,6-7,9-10,12
    -13H2,(H,23,25);
    RIZICIJVRFSMJP-UHFFFAOYSA-N    		 C=COC(=O)N1CCc2c(sc(c2C(=O)OC3CCCC3)NC(=
    O)Cc4cccs4)C1; C=COC(=O)N1CCc2c(C1)sc(NC
    (=O)Cc3sccc3)c2C(=O)OC4CCCC4; O=C(O\C=C)
    N2Cc1sc(c(c1CC2)C(=O)OC3CCCC3)NC(=O)Cc4s
    ccc4    		 3-cyclopentyl 6-ethenyl 2-[(thiophen-2-ylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate
    25897 JN8
    CHEMBL1923065
    ZINC000073196356    		 4 C22 H27 N3 O4 S2 InChI=1S/C22H27N3O4S2/c1-
    2-23-22(28)25-10-9-16-17(
    13-25)31-20(24-18(26)12-1
    5-8-5-11-30-15)19(16)21(2
    7)29-14-6-3-4-7-14/h5,8,1
    1,14H,2-4,6-7,9-10,12-13H
    2,1H3,(H,23,28)(H,24,26);
    TWWIEHZKMVMPFQ-UHFFFAOYSA-N    		 CCNC(=O)N1CCc2c(C1)sc(NC(=O)Cc3sccc3)c2C
    (=O)OC4CCCC4; O=C(OC1CCCC1)c2c4c(sc2NC(=
    O)Cc3sccc3)CN(C(=O)NCC)CC4; CCNC(=O)N1CC
    c2c(sc(c2C(=O)OC3CCCC3)NC(=O)Cc4cccs4)C1    		 cyclopentyl 6-(ethylcarbamoyl)-2-[(thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
    25898 JN9 2 C42 H60 N10 O5 InChI=1S/C42H60N10O5/c43-
    19-8-6-17-33-38(54)46-20-
    9-7-18-34(52-42(44)45)40(
    56)51-35(22-27-11-2-1-3-1
    2-27)39(55)48-25-29-14-10
    -13-28(21-29)23-37(53)49-
    36(41(57)50-33)24-30-26-4
    7-32-16-5-4-15-31(30)32/h
    4-5,10,13-16,21,26-27,33-
    36,47H,1-3,6-9,11-12,17-2
    0,22-25,43H2,(H,46,54)(H,
    48,55)(H,49,53)(H,50,57)(
    H,51,56)(H4,44,45,52)/t33
    -,34+,35+,36-/m0/s1;
    FYPRNDPBQZMJGG-NZKHRDNMSA-N    		 c1ccc2c(c1)c(c[nH]2)CC3C(=O)NC(C(=O)NCCC
    CC(C(=O)NC(C(=O)NCc4cccc(c4)CC(=O)N3)CC5
    CCCCC5)NC(=N)N)CCCCN; NCCCC[C@@H]1NC(=O)
    [C@H](Cc2c[nH]c3ccccc23)NC(=O)Cc4cccc(CN
    C(=O)[C@@H](CC5CCCCC5)NC(=O)[C@@H](CCCCN
    C1=O)NC(N)=N)c4; NCCCC[CH]1NC(=O)[CH](Cc
    2c[nH]c3ccccc23)NC(=O)Cc4cccc(CNC(=O)[CH
    ](CC5CCCCC5)NC(=O)[CH](CCCCNC1=O)NC(N)=N
    )c4; [H]/N=C(/N)\N[C@@H]1CCCCNC(=O)[C@@H
    ](NC(=O)[C@@H](NC(=O)Cc2cccc(c2)CNC(=O)[
    C@H](NC1=O)CC3CCCCC3)Cc4c[nH]c5c4cccc5)C
    CCCN    		 1-[(5R,8R,15S,18S)-15-(4-azanylbutyl)-5-(cyclohexylmethyl)-18-(1H-indol-3-ylmethyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine;
    (2R,3S,4R,5R,6R)-6-((1R,2R,3S,4R,6S)-4,6-DIAMINO-2,3-DIHYDROXYCYCLOHEXYLOXY)-5-AMINO-2-(AMINOMETHYL)-TETRAHYDRO-2H-PYRA N-3,4-DIOL;
    NEOMYCIN A;
    NEAMINE;
    (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucoside;
    (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-D-glucoside;
    (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-glucoside
    25899 JNA
    ZINC000000126542    		 1 C11 H11 N O2 S2 InChI=1S/C11H11NO2S2/c13-
    16(14,11-6-2-1-3-7-11)12-
    9-10-5-4-8-15-10/h1-8,12H
    ,9H2;
    CTZDYZKSKMNXAQ-UHFFFAOYSA-N    		 O=[S](=O)(NCc1sccc1)c2ccccc2; c2cc(S(=O)
    (=O)NCc1sccc1)ccc2; c1ccc(cc1)S(=O)(=O)N
    Cc2cccs2    		 N-[(thiophen-2-yl)methyl]benzenesulfonamide
    25900 JNB 1 C19 H21 N O6 InChI=1S/C19H21NO6/c21-10
    -14-15(22)16(23)17(24)19(
    26-14)20-18(25)13-8-6-12(
    7-9-13)11-4-2-1-3-5-11/h1
    -9,14-17,19,21-24H,10H2,(
    H,20,25)/t14-,15-,16+,17-
    ,19-/m1/s1;
    FEGAJDJNSVSMNR-OGJJZOIMSA-N    		 c1ccc(cc1)c2ccc(cc2)C(=O)N[C@H]3[C@@H]([
    C@H]([C@@H]([C@H](O3)CO)O)O)O; OC[CH]1O[
    CH](NC(=O)c2ccc(cc2)c3ccccc3)[CH](O)[CH]
    (O)[CH]1O; c1ccc(cc1)c2ccc(cc2)C(=O)NC3C
    (C(C(C(O3)CO)O)O)O; OC[C@H]1O[C@@H](NC(=
    O)c2ccc(cc2)c3ccccc3)[C@H](O)[C@@H](O)[C
    @@H]1O    		 ~{N}-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-4-phenyl-benzamide
    25901 JNC 2 C13 H11 Cl2 N5 InChI=1S/C13H11Cl2N5/c1-1
    6-12-11-10(17-13(15)18-12
    )9(19-20-11)6-7-3-2-4-8(1
    4)5-7/h2-5H,6H2,1H3,(H,19
    ,20)(H,16,17,18);
    ULSNLRVQBCXMSH-UHFFFAOYSA-N    		 CNc1nc(Cl)nc2c(Cc3cccc(Cl)c3)[nH]nc12; C
    Nc1c2c(c([nH]n2)Cc3cccc(c3)Cl)nc(n1)Cl    		 5-chloranyl-3-[(3-chlorophenyl)methyl]-~{N}-methyl-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine
    25902 JND
    CHEMBL6215
    ZINC000018193916    		 2 C8 H8 N2 O S InChI=1S/C8H8N2OS/c1-2-5-
    3-6-7(11)9-4-10-8(6)12-5/
    h3-4H,2H2,1H3,(H,9,10,11);
    GXZAQJCUXCKYKB-UHFFFAOYSA-N    		 CCc2cc1C(NC=Nc1s2)=O; CCc1sc2N=CNC(=O)c2
    c1; CCc1cc2c(s1)N=CNC2=O    		 6-ethylthieno[2,3-d]pyrimidin-4(3H)-one
    25903 JNE
    CHEMBL211000
    ZINC000000389644    		 2 C13 H14 N2 InChI=1S/C13H14N2/c1-11-6
    -5-9-13(15-11)14-10-12-7-
    3-2-4-8-12/h2-9H,10H2,1H3
    ,(H,14,15);
    FJZQUYGOKRVORO-UHFFFAOYSA-N    		 Cc1cccc(n1)NCc2ccccc2; Cc1cccc(NCc2ccccc
    2)n1    		 6-methyl-~{N}-(phenylmethyl)pyridin-2-amine
    25904 JNF
    CHEMBL482708
    DB08023
    ZINC000039079624    		 1 C18 H21 N5 InChI=1S/C18H21N5/c1-22(1
    4-7-3-2-4-8-14)18-19-11-1
    0-15(21-18)16-13-20-17-9-
    5-6-12-23(16)17/h5-6,9-14
    H,2-4,7-8H2,1H3;
    HYNNWLVWJXWXFO-UHFFFAOYSA-N    		 CN(C1CCCCC1)c2nccc(n2)c3cnc4ccccn34; n1c
    cc(nc1N(C2CCCCC2)C)c3cnc4ccccn34; CN(c1n
    ccc(n1)c2cnc3n2cccc3)C4CCCCC4; C[N@@](c1
    nccc(n1)c2cnc3n2cccc3)C4CCCCC4    		 N-cyclohexyl-4-imidazo[1,2-a]pyridin-3-yl-N-methylpyrimidin-2-amine
    25905 JNG
    CHEMBL369615
    ZINC000000075397    		 2 C8 H7 Cl O2 S InChI=1S/C8H7ClO2S/c9-6-1
    -3-7(4-2-6)12-5-8(10)11/h
    1-4H,5H2,(H,10,11);
    YPKLXLYGMAWXDO-UHFFFAOYSA-N    		 O=C(O)CSc1ccc(Cl)cc1; c1cc(ccc1SCC(=O)O)
    Cl; OC(=O)CSc1ccc(Cl)cc1    		 [(4-chlorophenyl)sulfanyl]acetic acid
    25906 JNH
    DB08024
    ZINC000016051771    		 2 C20 H25 N3 O InChI=1S/C20H25N3O/c21-14
    -18-7-4-12-23(18)20(24)19
    (22)13-15-8-10-17(11-9-15
    )16-5-2-1-3-6-16/h1-3,5-6
    ,8-11,18-19H,4,7,12-14,21
    -22H2/t18-,19-/m0/s1;
    MUUVLSCVDXKQQV-OALUTQOASA-N    		 c1ccc(cc1)c2ccc(cc2)C[C@@H](C(=O)N3CCC[C
    @H]3CN)N; NC[C@@H]1CCCN1C(=O)[C@@H](N)Cc
    2ccc(cc2)c3ccccc3; NC[CH]1CCCN1C(=O)[CH]
    (N)Cc2ccc(cc2)c3ccccc3; O=C(N1CCCC1CN)C(
    N)Cc3ccc(c2ccccc2)cc3; c1ccc(cc1)c2ccc(c
    c2)CC(C(=O)N3CCCC3CN)N    		 1-[2-(S)-AMINO-3-BIPHENYL-4-YL-PROPIONYL]-PYRROLIDINE-2-(S)-CARBONITRILE
    25907 JNI
    CHEMBL4060030    		 56 C31 H30 N8 InChI=1S/C31H30N8/c32-30-
    34-14-13-29(37-30)39(22-2
    3-7-2-1-3-8-23)28-12-5-4-
    11-27(28)25-10-6-9-24(19-
    25)26-20-35-31(36-21-26)3
    8-17-15-33-16-18-38/h1-14
    ,19-21,33H,15-18,22H2,(H2
    ,32,34,37);
    FRBABIFCTILEGV-UHFFFAOYSA-N    		 Nc1nccc(n1)N(Cc2ccccc2)c3ccccc3c4cccc(c4
    )c5cnc(nc5)N6CCNCC6; c1ccc(cc1)CN(c2cccc
    c2c3cccc(c3)c4cnc(nc4)N5CCNCC5)c6ccnc(n6
    )N    		 ~{N}4-(phenylmethyl)-~{N}4-[2-[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]phenyl]pyrimidine-2,4-diamine
    25908 JNJ
    CHEMBL398870
    ZINC000016052516    		 1 C27 H22 F2 N8 O2 InChI=1S/C27H22F2N8O2/c1-
    35(2)13-22-32-9-10-36(22)
    14-3-5-16(20(28)12-14)17-
    6-7-18-24(27(31)38)33-37(
    25(18)23(17)29)15-4-8-21-
    19(11-15)26(30)34-39-21/h
    3-12H,13H2,1-2H3,(H2,30,3
    4)(H2,31,38);
    MGUDDBRJHXFTEY-UHFFFAOYSA-N    		 CN(C)Cc1nccn1c2ccc(c(F)c2)c3ccc4c(nn(c5c
    cc6onc(N)c6c5)c4c3F)C(N)=O; Fc2cc(n1ccnc
    1CN(C)C)ccc2c3ccc4c(c3F)n(nc4C(=O)N)c6cc
    5c(onc5N)cc6; CN(C)Cc1nccn1c2ccc(c(c2)F)
    c3ccc4c(c3F)n(nc4C(=O)N)c5ccc6c(c5)c(no6
    )N    		 1-(3-amino-1,2-benzisoxazol-5-yl)-6-(4-{2-[(dimethylamino)methyl]-1H-imidazol-1-yl}-2-fluorophenyl)-7-fluoro-1H-indazole-3-carboxamide;
    1-(3-Aminobenzo[d]isoxazol-5-yl)-6-[4-(2-dimethylaminomethylimidazol-1-yl)-2-fluorophenyl]-7-fluoro-1H-indazole-3-carboxylic Acid Amide
    25909 JNK
    CHEMBL203631
    DB08025
    ZINC000100062075    		 1 C24 H25 F N4 O2 InChI=1S/C24H25FN4O2/c1-3
    1-21-8-2-16(3-9-21)24(30)
    29-23-15-18(11-13-27-23)1
    7-10-12-26-22(14-17)28-20
    -6-4-19(25)5-7-20/h4-7,10
    -16,21H,2-3,8-9H2,1H3,(H,
    26,28)(H,27,29,30)/t16-,2
    1-;
    ACGBFWCBVIXTPZ-OQIWPSSASA-N    		 COC1CCC(CC1)C(=O)Nc2cc(ccn2)c3ccnc(c3)Nc
    4ccc(cc4)F; CO[CH]1CC[CH](CC1)C(=O)Nc2cc
    (ccn2)c3ccnc(Nc4ccc(F)cc4)c3; CO[C@H]1CC
    [C@@H](CC1)C(=O)Nc2cc(ccn2)c3ccnc(Nc4ccc
    (F)cc4)c3; O=C(Nc3nccc(c2ccnc(Nc1ccc(F)c
    c1)c2)c3)C4CCC(OC)CC4    		 N-{2'-[(4-FLUOROPHENYL)AMINO]-4,4'-BIPYRIDIN-2-YL}-4-METHOXYCYCLOHEXANECARBOXAMIDE;
    4-METHOXY-CYCLOHEXANECARBOXYLIC ACID [2'-(4-FLUORO-PHENYLAMINO)-[4,4'] BIPYRIDINYL-2-YL]-AMIDE
    25910 JNL
    CHEMBL1587056
    ZINC000000780577    		 4 C18 H18 N4 O2 InChI=1S/C18H18N4O2/c1-11
    -12(2)20-17-10-14(7-8-16(
    17)19-11)22-18(23)21-13-5
    -4-6-15(9-13)24-3/h4-10H,
    1-3H3,(H2,21,22,23);
    SUIPENOZJSBAFI-UHFFFAOYSA-N    		 COc1cccc(NC(=O)Nc2ccc3nc(C)c(C)nc3c2)c1;
    COc1cccc(c1)NC(=O)Nc1cc2nc(C)c(C)nc2cc1
    ; Cc1c(nc2cc(ccc2n1)NC(=O)Nc3cccc(c3)OC)
    C    		 N-(2,3-dimethylquinoxalin-6-yl)-N'-(3-methoxyphenyl)urea
    25911 JNM
    CHEMBL3274344
    ZINC000000157848    		 1 C11 H14 O3 InChI=1S/C11H14O3/c1-3-4-
    8-5-6-9(13)10(7(2)12)11(8
    )14/h5-6,13-14H,3-4H2,1-2
    H3;
    NMAPMZGVYBPUKX-UHFFFAOYSA-N    		 CCCc1ccc(c(c1O)C(=O)C)O; C(=O)(C)c1c(O)c
    (CCC)ccc1O; CCCc1ccc(O)c(C(C)=O)c1O    		 1-(2,6-dihydroxy-3-propylphenyl)ethan-1-one
    25912 JNN
    CHEMBL4469488
    DB18068    		 1 C13 H11 Cl2 N3 O4 InChI=1S/C13H11Cl2N3O4/c1
    4-9-2-1-7(5-10(9)15)12(19
    )16-4-3-8-6-11(18-22-8)13
    (20)17-21/h1-2,5-6,21H,3-
    4H2,(H,16,19)(H,17,20);
    JFGOILLZIAIYGA-UHFFFAOYSA-N    		 c1cc(c(cc1C(=O)NCCc2cc(no2)C(=O)NO)Cl)Cl
    ; ONC(=O)c1cc(CCNC(=O)c2ccc(Cl)c(Cl)c2)o
    n1    		 5-[2-[(3,4-dichlorophenyl)carbonylamino]ethyl]-~{N}-oxidanyl-1,2-oxazole-3-carboxamide
    25913 JNO
    CHEMBL485323
    DB08026
    ZINC000016052751    		 1 C19 H23 N7 O InChI=1S/C19H23N7O/c1-20-
    18(27)13-25-10-6-14(7-11-
    25)23-19-21-8-5-15(24-19)
    16-12-22-17-4-2-3-9-26(16
    )17/h2-5,8-9,12,14H,6-7,1
    0-11,13H2,1H3,(H,20,27)(H
    ,21,23,24);
    AJLILYAPRHIFAS-UHFFFAOYSA-N    		 CNC(=O)CN1CCC(CC1)Nc2nccc(n2)c3cnc4ccccn
    34; O=C(NC)CN4CCC(Nc3nc(c2cnc1ccccn12)cc
    n3)CC4; CNC(=O)CN1CCC(CC1)Nc2nccc(n2)c3c
    nc4n3cccc4    		 2-{4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl}-N-methylacetamide
    25914 JNP
    CHEMBL1413378
    ZINC000004092716    		 1 C11 H12 O3 InChI=1S/C11H12O3/c1-11(2
    )6-9(13)8-4-3-7(12)5-10(8
    )14-11/h3-5,12H,6H2,1-2H3;
    PHEWNYMTGPOCOP-UHFFFAOYSA-N    		 CC1(CC(=O)c2ccc(cc2O1)O)C; c2(O)cc1OC(C)
    (C)CC(c1cc2)=O; CC1(C)CC(=O)c2ccc(O)cc2O
    1    		 7-hydroxy-2,2-dimethyl-2,3-dihydro-4H-1-benzopyran-4-one
    25915 JNQ 1 C16 H23 N3 O5 S2 InChI=1S/C16H23N3O5S2/c1-
    7-11(10(8(2)20)14(21)22)1
    8-12(15(23)24)13(7)26-9-5
    -19(6-9)16-17-3-4-25-16/h
    7-11,13,20H,3-6H2,1-2H3,(
    H,21,22)(H,23,24)/t7-,8-,
    10-,11-,13+/m1/s1;
    FOPUWSKGBIXNGQ-NSOMGTDFSA-N    		 C[C@@H](O)[C@H]([C@@H]1N=C([C@@H](SC2CN(
    C2)C3=NCCS3)[C@@H]1C)C(O)=O)C(O)=O; C[C@
    H]1[C@@H](C(=N[C@H]1[C@@H]([C@@H](C)O)C(
    =O)O)C(=O)O)SC2CN(C2)C3=NCCS3; C[CH](O)[
    CH]([CH]1N=C([CH](SC2CN(C2)C3=NCCS3)[CH]
    1C)C(O)=O)C(O)=O; CC1C(C(=NC1C(C(C)O)C(=
    O)O)C(=O)O)SC2CN(C2)C3=NCCS3    		 (2S,3R,4S)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid;
    hydrolysed tebipenem
    25916 JNR 1 C13 H18 N4 O3 InChI=1S/C13H18N4O3/c14-1
    3(15)16-8-4-7-10(12(19)20
    )17-11(18)9-5-2-1-3-6-9/h
    1-3,5-6,10H,4,7-8H2,(H,17
    ,18)(H,19,20)(H4,14,15,16
    )/t10-/m1/s1;
    RSYYQCDERUOEFI-SNVBAGLBSA-N    		 [H]/N=C(\N)/NCCC[C@H](C(=O)O)NC(=O)c1ccc
    cc1; NC(=N)NCCC[CH](NC(=O)c1ccccc1)C(O)=
    O; c1ccc(cc1)C(=O)NC(CCCNC(=N)N)C(=O)O;
    NC(=N)NCCC[C@@H](NC(=O)c1ccccc1)C(O)=O    		 (2~{R})-2-benzamido-5-carbamimidamido-pentanoic acid
    25917 JNS
    ZINC000095920819    		 4 C16 H12 O4 InChI=1S/C16H12O4/c17-16(
    18)14-12(7-6-11-4-2-1-3-5
    -11)8-9-13-15(14)20-10-19
    -13/h1-9H,10H2,(H,17,18)/
    b7-6-;
    CGGVOIQTCFYBHG-SREVYHEPSA-N    		 OC(=O)c1c2OCOc2ccc1\C=C/c3ccccc3; c1ccc(
    cc1)/C=C\c2ccc3c(c2C(=O)O)OCO3; OC(=O)c1
    c2OCOc2ccc1C=Cc3ccccc3; O=C(O)c1c(ccc2OC
    Oc12)/C=C\c3ccccc3; c1ccc(cc1)C=Cc2ccc3c
    (c2C(=O)O)OCO3    		 5-[(Z)-2-phenylethenyl]-1,3-benzodioxole-4-carboxylic acid
    25918 JNT 7 C15 H25 N5 O14 P2 InChI=1S/C15H25N5O14P2/c1
    6-13-9-14(18-4-17-13)20(5
    -19-9)15-12(26)11(25)8(33
    -15)3-32-36(29,30)34-35(2
    7,28)31-2-7(23)10(24)6(22
    )1-21/h4-8,10-12,15,21-26
    H,1-3H2,(H,27,28)(H,29,30
    )(H2,16,17,18)/t6-,7+,8+,
    10-,11+,12+,15+/m0/s1;
    QKJRZYRQRSLXSV-AOOZFPJJSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)COP(=O)(O)OP(=O)(O)OC[C@H]([C@H](
    [C@H](CO)O)O)O)O)O)N; Nc1ncnc2n(cnc12)[C
    H]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH](O
    )[CH](O)[CH](O)CO)[CH](O)[CH]3O; Nc1ncnc
    2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](
    O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C
    @@H](O)[C@H]3O; c1nc(c2c(n1)n(cn2)C3C(C(
    C(O3)COP(=O)(O)OP(=O)(O)OCC(C(C(CO)O)O)O
    )O)O)N    		 [[(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~{S})-2,3,4,5-tetrakis(oxidanyl)pentyl] hydrogen phosphate
    25919 JNU 4 C17 H20 F3 N7 InChI=1S/C17H20F3N7/c1-11
    -15(17(18,19)20)21-14-8-6
    -12(23-27(11)14)5-7-13-22
    -16(24-25(13)2)26-9-3-4-1
    0-26/h6,8H,3-5,7,9-10H2,1
    -2H3;
    KVWITRNYMQYSIA-UHFFFAOYSA-N    		 Cc1c(nc2n1nc(cc2)CCc3nc(nn3C)N4CCCC4)C(F
    )(F)F; Cn1nc(nc1CCc2ccc3nc(c(C)n3n2)C(F)
    (F)F)N4CCCC4; Cn1nc(nc1CCc1ccc2nc(c(C)n2
    n1)C(F)(F)F)N1CCCC1    		 (4R)-3-methyl-6-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}-2-(trifluoromethyl)imidazo[1,2-b]pyridazine
    25920 JNV
    ZINC000002558079    		 1 C9 H8 Cl2 O InChI=1S/C9H8Cl2O/c1-6(12
    )4-7-2-3-8(10)9(11)5-7/h2
    -3,5H,4H2,1H3;
    AJUAASWQUWIMHM-UHFFFAOYSA-N    		 CC(=O)Cc1ccc(c(c1)Cl)Cl; CC(=O)Cc1ccc(Cl
    )c(Cl)c1; c1(cc(CC(C)=O)ccc1Cl)Cl    		 1-(3,4-dichlorophenyl)propan-2-one
    25921 JNW 8 C13 H12 N2 O5 InChI=1S/C13H12N2O5/c16-1
    0-6-5-9(12(18)15-10)14-11
    (17)7-3-1-2-4-8(7)13(19)2
    0/h1-4,9H,5-6H2,(H,14,17)
    (H,19,20)(H,15,16,18)/t9-
    /m0/s1;
    QTUSGYNZYGYXIN-VIFPVBQESA-N    		 OC(=O)c1ccccc1C(=O)N[C@H]2CCC(=O)NC2=O;
    c1ccc(c(c1)C(=O)N[C@H]2CCC(=O)NC2=O)C(=O
    )O; OC(=O)c1ccccc1C(=O)N[CH]2CCC(=O)NC2=
    O; c1ccc(c(c1)C(=O)NC2CCC(=O)NC2=O)C(=O)
    O    		 2-[[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]carbamoyl]benzoic acid
    25922 JNX 1 C16 H19 N3 O8 S2 InChI=1S/C16H19N3O8S2/c1-
    26-16(14(23)24,19-10(20)5
    -9-3-2-4-28-9)13-18-11(12
    (21)22)8(7-29-13)6-27-15(
    17)25/h2-4,8,13H,5-7H2,1H
    3,(H2,17,25)(H,19,20)(H,2
    1,22)(H,23,24)/t8-,13+,16
    +/m0/s1;
    GMTLEACBDXZSEB-SGEDMPRTSA-N    		 CO[C@]([C@@H]1N=C([C@H](CS1)COC(=O)N)C(=
    O)O)(C(=O)O)NC(=O)Cc2cccs2; COC(C1N=C(C(
    CS1)COC(=O)N)C(=O)O)(C(=O)O)NC(=O)Cc2ccc
    s2; CO[C@](NC(=O)Cc1sccc1)([C@H]2SC[C@H]
    (COC(N)=O)C(=N2)C(O)=O)C(O)=O; CO[C](NC(
    =O)Cc1sccc1)([CH]2SC[CH](COC(N)=O)C(=N2)
    C(O)=O)C(O)=O    		 (2~{R},5~{S})-5-(aminocarbonyloxymethyl)-2-[(1~{S})-1-methoxy-2-oxidanyl-2-oxidanylidene-1-(2-thiophen-2-ylethanoylamino)ethyl]-5,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid;
    hydrolysed cefoxitin
    25923 JNY
    CHEMBL1338376
    ZINC000008648833    		 1 C8 H5 F3 N2 O InChI=1S/C8H5F3N2O/c1-4-2
    -6(8(9,10)11)5(3-12)7(14)
    13-4/h2H,1H3,(H,13,14);
    IMPQPQKUDMOZHV-UHFFFAOYSA-N    		 CC1=CC(=C(C(=O)N1)C#N)C(F)(F)F; CC1=CC(=
    C(C#N)C(=O)N1)C(F)(F)F; CC1=CC(C(F)(F)F)
    =C(C#N)C(N1)=O    		 6-methyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile
    25924 JNZ
    CHEMBL1331627
    ZINC000003954002    		 2 C7 H7 N3 InChI=1S/C7H7N3/c8-7-5-3-
    1-2-4-6(5)9-10-7/h1-4H,(H
    3,8,9,10);
    YDTDKKULPWTHRV-UHFFFAOYSA-N    		 c1ccc2c(c1)c(n[nH]2)N; n2c(c1ccccc1n2)N;
    Nc1n[nH]c2ccccc12    		 1H-indazol-3-amine
    25925 JO0 2 C15 H15 Cl2 N5 InChI=1S/C15H15Cl2N5/c16-
    10-3-1-2-9(6-10)7-22-8-18
    -12-13(19-11-4-5-11)20-15
    (17)21-14(12)22/h1-3,6,11
    ,18H,4-5,7-8H2,(H,19,20,2
    1);
    XGODRLQJWOBUMJ-UHFFFAOYSA-N    		 Clc1cccc(CN2CNc3c(NC4CC4)nc(Cl)nc23)c1;
    c1cc(cc(c1)Cl)CN2CNc3c2nc(nc3NC4CC4)Cl    		 2-chloranyl-9-[(3-chlorophenyl)methyl]-~{N}-cyclopropyl-7,8-dihydropurin-6-amine
    25926 JO1
    CHEMBL4545111
    ZINC000001019104    		 10 C10 H11 N3 O S InChI=1S/C10H11N3OS/c1-13
    -9(4-5-12-13)10(14)11-7-8
    -3-2-6-15-8/h2-6H,7H2,1H3
    ,(H,11,14);
    KZOMSPKSWBGZMC-UHFFFAOYSA-N    		 Cn1c(ccn1)C(=O)NCc2cccs2; C(c1sccc1)NC(c
    2ccnn2C)=O; Cn1nccc1C(=O)NCc2sccc2    		 1-methyl-N-[(thiophen-2-yl)methyl]-1H-pyrazole-5-carboxamide
    25927 JO2 3 C12 H9 N3 O7 InChI=1S/C12H9N3O7/c16-9-
    4-8(11(18)14-9)13-10(17)7
    -3-5(15(21)22)1-2-6(7)12(
    19)20/h1-3,8H,4H2,(H,13,1
    7)(H,19,20)(H,14,16,18)/t
    8-/m0/s1;
    QDQOIENHMXVJIB-QMMMGPOBSA-N    		 c1cc(c(cc1[N+](=O)[O-])C(=O)NC2CC(=O)NC2
    =O)C(=O)O; OC(=O)c1ccc(cc1C(=O)N[C@H]2CC
    (=O)NC2=O)[N+]([O-])=O; c1cc(c(cc1[N+](=
    O)[O-])C(=O)N[C@H]2CC(=O)NC2=O)C(=O)O; O
    C(=O)c1ccc(cc1C(=O)N[CH]2CC(=O)NC2=O)[N+
    ]([O-])=O    		 2-[[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamoyl]-4-nitro-benzoic acid
    25928 JO3
    ZINC000000391200    		 1 C5 H8 O4 InChI=1S/C5H8O4/c1-3(5(8)
    9)2-4(6)7/h3H,2H2,1H3,(H,
    6,7)(H,8,9)/t3-/m1/s1;
    WXUAQHNMJWJLTG-GSVOUGTGSA-N    		 CC(CC(=O)O)C(=O)O; C[C@H](CC(O)=O)C(O)=O
    ; C[CH](CC(O)=O)C(O)=O; O=C(O)CC(C(=O)O)
    C    		 (2R)-2-methylbutanedioic acid
    25929 JO4
    CHEMBL107518
    ZINC000000060939    		 3 C13 H10 O3 InChI=1S/C13H10O3/c14-13(
    15)10-6-8-12(9-7-10)16-11
    -4-2-1-3-5-11/h1-9H,(H,14
    ,15);
    RYAQFHLUEMJOMF-UHFFFAOYSA-N    		 c1ccc(cc1)Oc2ccc(cc2)C(=O)O; OC(=O)c1ccc
    (Oc2ccccc2)cc1; c1ccccc1Oc2ccc(C(=O)O)cc
    2    		 4-phenoxybenzoic acid
    25930 JO5 1 C12 H9 N3 O4 InChI=1S/C12H9N3O4/c13-6-
    3-1-2-5-9(6)12(19)15(11(5
    )18)7-4-8(16)14-10(7)17/h
    1-3,7H,4,13H2,(H,14,16,17
    )/t7-/m0/s1;
    MSHTVRYXGFREAN-ZETCQYMHSA-N    		 Nc1cccc2C(=O)N([C@H]3CC(=O)NC3=O)C(=O)c1
    2; c1cc2c(c(c1)N)C(=O)N(C2=O)C3CC(=O)NC3
    =O; c1cc2c(c(c1)N)C(=O)N(C2=O)[C@H]3CC(=
    O)NC3=O; Nc1cccc2C(=O)N([CH]3CC(=O)NC3=O
    )C(=O)c12    		 4-azanyl-2-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]isoindole-1,3-dione
    25931 JO6 4 C16 H11 Cl3 N4 S InChI=1S/C16H11Cl3N4S/c1-
    8-10(18)7-11(19)16-21-14(
    22-23(8)16)4-5-15-20-12-6
    -9(17)2-3-13(12)24-15/h2-
    3,6-7H,4-5H2,1H3;
    CRLLFUHLFGZCBQ-UHFFFAOYSA-N    		 Cc1c(cc(c2n1nc(n2)CCc3nc4cc(ccc4s3)Cl)Cl
    )Cl; Cc1n2nc(CCc3sc4ccc(Cl)cc4n3)nc2c(Cl
    )cc1Cl; Clc1cc(Cl)c(C)n2nc(nc12)CCc1nc2c
    c(Cl)ccc2s1    		 (4S)-6,8-dichloro-2-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-5-methyl[1,2,4]triazolo[1,5-a]pyridine
    25932 JO7 2 C10 H19 N O4 S InChI=1S/C10H19NO4S/c1-15
    -10-6-11(16(2,13)14)7-3-4
    -9(12)8(10)5-7/h7-10,12H,
    3-6H2,1-2H3/t7-,8-,9-,10+
    /m1/s1;
    JFMNJHCRCCEEHH-KYXWUPHJSA-N    		 COC1CN(C2CCC(C1C2)O)S(=O)(=O)C; COC1CN(C
    2CCC(O)C1C2)S(=O)(C)=O; CO[C@H]1CN([C@@H
    ]2CC[C@H]([C@H]1C2)O)S(=O)(=O)C; CO[CH]1
    CN([CH]2CC[CH](O)[CH]1C2)[S](C)(=O)=O; C
    O[C@H]1CN([C@@H]2CC[C@@H](O)[C@H]1C2)[S]
    (C)(=O)=O    		 (1R,4R,5R,6R)-4-methoxy-2-(methylsulfonyl)-2-azabicyclo[3.3.1]nonan-6-ol
    25933 JO8 1 C12 H11 N3 O5 InChI=1S/C12H11N3O5/c13-6
    -3-1-2-5(12(19)20)9(6)11(
    18)14-7-4-8(16)15-10(7)17
    /h1-3,7H,4,13H2,(H,14,18)
    (H,19,20)(H,15,16,17)/t7-
    /m0/s1;
    OHXATMBWWVLISO-ZETCQYMHSA-N    		 c1cc(c(c(c1)N)C(=O)NC2CC(=O)NC2=O)C(=O)O
    ; c1cc(c(c(c1)N)C(=O)N[C@H]2CC(=O)NC2=O)
    C(=O)O; Nc1cccc(C(O)=O)c1C(=O)N[CH]2CC(=
    O)NC2=O; Nc1cccc(C(O)=O)c1C(=O)N[C@H]2CC
    (=O)NC2=O    		 3-azanyl-2-[[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamoyl]benzoic acid
    25934 JO9 1 C15 H25 N3 O4 S InChI=1S/C15H25N3O4S/c1-1
    5(2)11(14(21)22)17-12(23-
    15)10(16-9-19)13(20)18-7-
    5-3-4-6-8-18/h9-12,17H,3-
    8H2,1-2H3,(H,16,19)(H,21,
    22)/t10-,11-,12+/m0/s1;
    PMJUGUXXJDBOJL-SDDRHHMPSA-N    		 CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC=O)C(=O)
    N2CCCCCC2; CC1(C)S[C@@H](N[C@H]1C(O)=O)[
    C@H](NC=O)C(=O)N2CCCCCC2; CC1(C(NC(S1)C(
    C(=O)N2CCCCCC2)NC=O)C(=O)O)C; CC1([C@@H]
    (N[C@H](S1)[C@@H](C(=O)N2CCCCCC2)NC=O)C(
    =O)O)C    		 (2~{R},4~{S})-2-[(1~{R})-2-(azepan-1-yl)-1-formamido-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid;
    mecillinam degradation product
    25935 JOA 1 C11 H21 N O4 S InChI=1S/C11H21NO4S/c1-15
    -10-5-4-8-6-9(10)11(16-2)
    7-12(8)17(3,13)14/h8-11H,
    4-7H2,1-3H3/t8-,9-,10-,11
    +/m1/s1;
    KAAQHBAJQWLEIG-DBIOUOCHSA-N    		 CO[CH]1CC[CH]2C[CH]1[CH](CN2[S](C)(=O)=O
    )OC; CO[C@@H]1CC[C@@H]2C[C@H]1[C@H](CN2[
    S](C)(=O)=O)OC; COC1CCC2CC1C(CN2S(=O)(=O
    )C)OC; CO[C@@H]1CC[C@@H]2C[C@H]1[C@H](CN
    2S(=O)(=O)C)OC; C1C(C2C(OC)CCC(N1S(C)(=O
    )=O)C2)OC    		 (1R,4R,5R,6R)-4,6-dimethoxy-2-(methylsulfonyl)-2-azabicyclo[3.3.1]nonane
    25936 JOB 2 C12 H9 N3 O4 InChI=1S/C12H9N3O4/c13-5-
    1-2-6-7(3-5)12(19)15(11(6
    )18)8-4-9(16)14-10(8)17/h
    1-3,8H,4,13H2,(H,14,16,17
    )/t8-/m0/s1;
    ZQAUOFWDVHCTPN-QMMMGPOBSA-N    		 c1cc2c(cc1N)C(=O)N(C2=O)[C@H]3CC(=O)NC3=
    O; Nc1ccc2C(=O)N([CH]3CC(=O)NC3=O)C(=O)c
    2c1; Nc1ccc2C(=O)N([C@H]3CC(=O)NC3=O)C(=
    O)c2c1; c1cc2c(cc1N)C(=O)N(C2=O)C3CC(=O)
    NC3=O    		 5-azanyl-2-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]isoindole-1,3-dione
    25937 JOC 0 C42 H54 O20 InChI=1S/C42H54O20/c1-15-
    11-20-27(31(48)29-28(32(2
    0)52-8)22(12-21(45)30(29)
    47)58-25-14-38(6,49)35(16
    (2)55-25)57-19(5)44)33-26
    (15)34-36-41(60-33,39(7,5
    0)42(61-34,62-36)37(53-9)
    54-10)59-24-13-23(46)40(5
    1,17(3)43)18(4)56-24/h11,
    16,18,21-25,34-37,45-46,4
    8-51H,12-14H2,1-10H3/t16-
    ,18-,21-,22-,23+,24-,25-,
    34-,35+,36-,38+,39-,40+,4
    1+,42-/m0/s1;
    PIWJWGPLBZINMG-NVJOEFDOSA-N    		 Cc1cc2c(c(c3c(c2OC)[C@H](C[C@@H](C3=O)O)
    O[C@H]4C[C@@]([C@@H]([C@@H](O4)C)OC(=O)C
    )(C)O)O)c5c1[C@H]6[C@H]7[C@@](O5)([C@]([
    C@@](O6)(O7)C(OC)OC)(C)O)O[C@H]8C[C@H]([
    C@]([C@@H](O8)C)(C(=O)C)O)O; COC(OC)[C]1
    2O[CH]3[CH](O1)[C](O[CH]4C[CH](O)[C](O)(
    [CH](C)O4)C(C)=O)(Oc5c3c(C)cc6c(OC)c7[CH
    ](C[CH](O)C(=O)c7c(O)c56)O[CH]8C[C](C)(O
    )[CH](OC(C)=O)[CH](C)O8)[C]2(C)O; Cc1cc2
    c(c(c3c(c2OC)C(CC(C3=O)O)OC4CC(C(C(O4)C)
    OC(=O)C)(C)O)O)c5c1C6C7C(O5)(C(C(O6)(O7)
    C(OC)OC)(C)O)OC8CC(C(C(O8)C)(C(=O)C)O)O;
    COC(OC)[C@]12O[C@@H]3[C@H](O1)[C@@](O[C
    @H]4C[C@@H](O)[C@](O)([C@H](C)O4)C(C)=O)
    (Oc5c3c(C)cc6c(OC)c7[C@H](C[C@H](O)C(=O)
    c7c(O)c56)O[C@H]8C[C@@](C)(O)[C@H](OC(C)
    =O)[C@H](C)O8)[C@]2(C)O    		 Trioxacarcin A, bound form
    25938 JOD 1 C9 H13 N O3 InChI=1S/C9H13NO3/c11-8-1
    0-6-1-3-9(12,4-2-6)7(10)5
    -13-8/h6-7,12H,1-5H2/t6-,
    7-,9-/m0/s1;
    MSUGLWGWBLRILS-ZKWXMUAHSA-N    		 C1CC2(CCC1N3C2COC3=O)O; C1CC2(CCC1N3[C@H
    ]2COC3=O)O; OC12CCC(CC1)N3[CH]2COC3=O; C
    2C1C3(O)CCC(N1C(O2)=O)CC3; OC12CCC(CC1)N
    3[C@H]2COC3=O    		 (5S,8R,8aS)-8-hydroxyhexahydro-3H-5,8-ethano[1,3]oxazolo[3,4-a]pyridin-3-one
    25939 JOE 1 C12 H9 N3 O7 InChI=1S/C12H9N3O7/c16-8-
    4-6(11(18)14-8)13-10(17)5
    -2-1-3-7(15(21)22)9(5)12(
    19)20/h1-3,6H,4H2,(H,13,1
    7)(H,19,20)(H,14,16,18)/t
    6-/m0/s1;
    DWGKCZUFQWKKEW-LURJTMIESA-N    		 OC(=O)c1c(cccc1[N+]([O-])=O)C(=O)N[C@H]2
    CC(=O)NC2=O; OC(=O)c1c(cccc1[N+]([O-])=O
    )C(=O)N[CH]2CC(=O)NC2=O; c1cc(c(c(c1)[N+
    ](=O)[O-])C(=O)O)C(=O)NC2CC(=O)NC2=O; c1
    cc(c(c(c1)[N+](=O)[O-])C(=O)O)C(=O)N[C@H
    ]2CC(=O)NC2=O    		 2-[[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamoyl]-6-nitro-benzoic acid
    25940 JOF 4 C11 H9 Cl N2 O2 InChI=1S/C11H9ClN2O2/c1-1
    4-4-5-8-7(15)3-2-6(12)10(
    8)13-9(5)11(14)16/h2-3,13
    ,15H,4H2,1H3;
    VCDDTNDQCNEJNO-UHFFFAOYSA-N    		 O=C1c2[NH]c3c(Cl)ccc(O)c3c2CN1C; CN1Cc2c
    ([nH]c3c(Cl)ccc(O)c23)C1=O; CN1Cc2c3c(cc
    c(c3[nH]c2C1=O)Cl)O    		 5-chloro-8-hydroxy-2-methyl-1,4-dihydropyrrolo[3,4-b]indol-3(2H)-one
    25941 JOG 1 C15 H20 N2 O3 InChI=1S/C15H20N2O3/c18-1
    3-7-6-11-8-12(13)14(19)9-
    17(11)15(20)16-10-4-2-1-3
    -5-10/h1-5,11-14,18-19H,6
    -9H2,(H,16,20)/t11-,12-,1
    3+,14+/m1/s1;
    JCBMUSSCLKFNPY-MQYQWHSLSA-N    		 c1ccc(cc1)NC(=O)N2CC(C3CC2CCC3O)O; O[C@H
    ]1CC[C@@H]2C[C@H]1[C@@H](O)CN2C(=O)Nc3cc
    ccc3; c1ccc(cc1)NC(=O)N2C[C@@H]([C@@H]3C
    [C@H]2CC[C@@H]3O)O; C2N(C1CCC(O)C(C1)C2O
    )C(=O)Nc3ccccc3; O[CH]1CC[CH]2C[CH]1[CH]
    (O)CN2C(=O)Nc3ccccc3    		 (1R,4R,5R,6S)-4,6-dihydroxy-N-phenyl-2-azabicyclo[3.3.1]nonane-2-carboxamide
    25942 JOH 1 C12 H7 N3 O6 InChI=1S/C12H7N3O6/c16-8-
    4-7(10(17)13-8)14-11(18)5
    -2-1-3-6(15(20)21)9(5)12(
    14)19/h1-3,7H,4H2,(H,13,1
    6,17)/t7-/m0/s1;
    NSOHSQDNWATGPD-ZETCQYMHSA-N    		 c1cc2c(c(c1)[N+](=O)[O-])C(=O)N(C2=O)C3C
    C(=O)NC3=O; [O-][N+](=O)c1cccc2C(=O)N([C
    H]3CC(=O)NC3=O)C(=O)c12; c1cc2c(c(c1)[N+
    ](=O)[O-])C(=O)N(C2=O)[C@H]3CC(=O)NC3=O;
    [O-][N+](=O)c1cccc2C(=O)N([C@H]3CC(=O)N
    C3=O)C(=O)c12    		 2-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-4-nitro-isoindole-1,3-dione
    25943 JOI 1 C15 H23 N3 O5 S InChI=1S/C15H23N3O5S/c1-7
    (19)12(14(20)21)10-5-11(1
    3(17-10)15(22)23)24-9-3-4
    -18(6-9)8(2)16/h7,9-12,16
    ,19H,3-6H2,1-2H3,(H,20,21
    )(H,22,23)/b16-8+/t7-,9+,
    10-,11+,12-/m1/s1;
    ZWNVBHGNWGLVDB-DXBWQDCPSA-N    		 C[CH](O)[CH]([CH]1C[CH](S[CH]2CCN(C2)C(C
    )=N)C(=N1)C(O)=O)C(O)=O; C[C@@H](O)[C@H]
    ([C@H]1C[C@H](S[C@H]2CCN(C2)C(C)=N)C(=N1
    )C(O)=O)C(O)=O; CC(C(C1CC(C(=N1)C(=O)O)S
    C2CCN(C2)C(=N)C)C(=O)O)O; [H]/N=C(\C)/N1
    CC[C@@H](C1)S[C@H]2C[C@@H](N=C2C(=O)O)[C
    @@H]([C@@H](C)O)C(=O)O    		 (2R,4S)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]sulfanyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid;
    hydrolysed panipenem
    25944 JOJ
    ZINC000002159647    		 1 C5 H5 Cl2 N3 S InChI=1S/C5H5Cl2N3S/c6-4-
    5(7)10(2-9-4)1-3(8)11/h2H
    ,1H2,(H2,8,11);
    LDYDMLUTTJALOR-UHFFFAOYSA-N    		 c1nc(c(n1CC(=S)N)Cl)Cl; c1(n(CC(N)=S)cnc
    1Cl)Cl; NC(=S)Cn1cnc(Cl)c1Cl    		 2-(4,5-dichloro-1H-imidazol-1-yl)ethanethioamide
    25945 JOK 1 C13 H14 N2 O3 InChI=1S/C13H14N2O3/c16-1
    1(7-6-9-4-2-1-3-5-9)14-10
    -8-12(17)15-13(10)18/h1-5
    ,10H,6-8H2,(H,14,16)(H,15
    ,17,18)/t10-/m0/s1;
    VPQQSXIHDPBURE-JTQLQIEISA-N    		 O=C(CCc1ccccc1)N[CH]2CC(=O)NC2=O; c1ccc(
    cc1)CCC(=O)NC2CC(=O)NC2=O; c1ccc(cc1)CCC
    (=O)N[C@H]2CC(=O)NC2=O; O=C(CCc1ccccc1)N
    [C@H]2CC(=O)NC2=O    		 ~{N}-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-3-phenyl-propanamide
    25946 JOL 1 C15 H21 Cl N2 O3 S InChI=1S/C15H21ClN2O3S/c1
    -12-2-4-14(5-3-12)22(20,2
    1)18-8-6-13(7-9-18)11-17-
    15(19)10-16/h2-5,13H,6-11
    H2,1H3,(H,17,19);
    KVPDKLAGZDLNEK-UHFFFAOYSA-N    		 Cc1ccc(cc1)[S](=O)(=O)N2CCC(CC2)CNC(=O)C
    Cl; Cc1ccc(cc1)S(=O)(=O)N2CCC(CC2)CNC(=O
    )CCl    		 2-chloranyl-~{N}-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamide
    25947 JOM
    CHEMBL4588130
    ZINC000000098797    		 1 C9 H6 F3 N3 S2 InChI=1S/C9H6F3N3S2/c10-9
    (11,12)5-1-3-6(4-2-5)13-7
    -14-15-8(16)17-7/h1-4H,(H
    ,13,14)(H,15,16);
    ZYXQGZKFNXNWHP-UHFFFAOYSA-N    		 C2(Nc1ccc(cc1)C(F)(F)F)=NNC(=S)S2; c1cc(
    ccc1C(F)(F)F)NC2=NNC(=S)S2; FC(F)(F)c1cc
    c(NC2=NNC(=S)S2)cc1    		 5-{[4-(trifluoromethyl)phenyl]amino}-1,3,4-thiadiazole-2(3H)-thione
    25948 JON 1 C10 H15 N3 O4 InChI=1S/C10H15N3O4/c14-8
    -4-7(9(15)13-8)12-10(16)1
    7-5-6-2-1-3-11-6/h6-7,11H
    ,1-5H2,(H,12,16)(H,13,14,
    15)/t6-,7-/m0/s1;
    BROVZDKFOULGAP-BQBZGAKWSA-N    		 O=C1C[C@H](NC(=O)OC[C@@H]2CCCN2)C(=O)N1;
    C1C[C@H](NC1)COC(=O)N[C@H]2CC(=O)NC2=O;
    O=C1C[CH](NC(=O)OC[CH]2CCCN2)C(=O)N1; C
    1CC(NC1)COC(=O)NC2CC(=O)NC2=O    		 [(2~{S})-pyrrolidin-2-yl]methyl ~{N}-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamate
    25949 JOO 4 C20 H14 F2 N4 O3 S InChI=1S/C20H14F2N4O3S/c1
    -30(28,29)15-4-2-3-14(12-
    15)25-10-8-19(27)20(24-25
    )17-7-9-23-26(17)18-11-13
    (21)5-6-16(18)22/h2-12H,1
    H3;
    IGNVDUCPAMHXJG-UHFFFAOYSA-N    		 CS(=O)(=O)c1cccc(c1)N1C=CC(=O)C(=N1)c1cc
    nn1c1cc(F)ccc1F; CS(=O)(=O)c1cccc(c1)N2C
    =CC(=O)C(=N2)c3ccnn3c4cc(ccc4F)F; C[S](=
    O)(=O)c1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c
    4cc(F)ccc4F    		 3-[1-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-1-[3-(methanesulfonyl)phenyl]pyridazin-4(1H)-one
    25950 JOP 1 C11 H20 N2 O S InChI=1S/C11H20N2OS/c1-7(
    14)6-12-11(15)13-10-5-8-2
    -3-9(10)4-8/h7-10,14H,2-6
    H2,1H3,(H2,12,13,15)/t7-,
    8+,9-,10+/m1/s1;
    XKFOGPZJONXOKW-RGOKHQFPSA-N    		 C[CH](O)CNC(=S)N[CH]1C[CH]2CC[CH]1C2; C[
    C@H](CNC(=S)N[C@H]1C[C@H]2CC[C@@H]1C2)O;
    CC(CNC(=S)NC1CC2CCC1C2)O; C[C@@H](O)CNC
    (=S)N[C@H]1C[C@H]2CC[C@@H]1C2; C1C(NC(NC
    C(C)O)=S)C2CCC1C2    		 N-[(1R,2S,4S)-bicyclo[2.2.1]heptan-2-yl]-N'-[(2R)-2-hydroxypropyl]thiourea
    25951 JOQ 1 C13 H15 N3 O4 InChI=1S/C13H15N3O4/c14-6
    -8-1-3-9(4-2-8)7-20-13(19
    )15-10-5-11(17)16-12(10)1
    8/h1-4,10H,5-7,14H2,(H,15
    ,19)(H,16,17,18)/t10-/m0/
    s1;
    PPHDAIUDWPTCMT-JTQLQIEISA-N    		 NCc1ccc(COC(=O)N[C@H]2CC(=O)NC2=O)cc1; c
    1cc(ccc1CN)COC(=O)NC2CC(=O)NC2=O; c1cc(c
    cc1CN)COC(=O)N[C@H]2CC(=O)NC2=O; NCc1ccc
    (COC(=O)N[CH]2CC(=O)NC2=O)cc1    		 [4-(aminomethyl)phenyl]methyl ~{N}-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamate
    25952 JOR
    ZINC000019516665    		 2 C8 H8 F N O4 S InChI=1S/C8H8FNO4S/c1-15(
    13,14)10-7-3-2-5(9)4-6(7)
    8(11)12/h2-4,10H,1H3,(H,1
    1,12);
    QDIQHFNTURTELA-UHFFFAOYSA-N    		 C[S](=O)(=O)Nc1ccc(F)cc1C(O)=O; CS(=O)(=
    O)Nc1ccc(cc1C(=O)O)F    		 5-fluoranyl-2-(methylsulfonylamino)benzoic acid
    25953 JOS
    ZINC000263620874    		 0 C42 H69 N O15 InChI=1S/C42H69NO15/c1-23
    (2)19-32(47)56-40-27(6)53
    -34(22-42(40,8)50)57-37-2
    6(5)54-41(36(49)35(37)43(
    9)10)58-38-29(17-18-44)20
    -24(3)30(46)16-14-12-13-1
    5-25(4)52-33(48)21-31(39(
    38)51-11)55-28(7)45/h12-1
    5,18,23-27,29-31,34-41,46
    ,49-50H,16-17,19-22H2,1-1
    1H3/b14-12+,15-13-/t24-,2
    5-,26-,27+,29+,30+,31-,34
    +,35-,36-,37-,38+,39+,40+
    ,41+,42-/m1/s1;
    PDCICSSHRGGICK-BVVLUKMUSA-N    		 C[C@@H]1C[C@@H]([C@@H]([C@H]([C@@H](CC(=
    O)O[C@@H](/C=C\C=C\C[C@@H]1O)C)OC(=O)C)O
    C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)
    O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)CC
    (C)C)(C)O)N(C)C)O)CC=O; CO[CH]1[CH](CC(=
    O)O[CH](C)C=CC=CC[CH](O)[CH](C)C[CH](CC=
    O)[CH]1O[CH]2O[CH](C)[CH](O[CH]3C[C](C)(
    O)[CH](OC(=O)CC(C)C)[CH](C)O3)[CH]([CH]2
    O)N(C)C)OC(C)=O; O=C(OC1C(O)(C)CC(OC1C)O
    C3C(OC(OC2C(OC)C(OC(=O)C)CC(=O)OC(C=CC=C
    CC(O)C(C)CC2CC=O)C)C(O)C3N(C)C)C)CC(C)C;
    CC1CC(C(C(C(CC(=O)OC(C=CC=CCC1O)C)OC(=O
    )C)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(
    =O)CC(C)C)(C)O)N(C)C)O)CC=O; CO[C@H]1[C@
    @H](CC(=O)O[C@H](C)\C=C/C=C/C[C@H](O)[C@
    H](C)C[C@H](CC=O)[C@@H]1O[C@@H]2O[C@H](C
    )[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)
    CC(C)C)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)O
    C(C)=O    		 (2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(4R,5S,6S,7R,9R,10S,12E,14Z,16R)-4-(ACETYLOXY)-10-HYDROXY-5-METHOXY-9,16-DIMETHYL-2-OXO-7-(2-OXOETHYL)OXACYCLOHEXADECA-12,14-DIEN-6-YL]OXY}-4-(DIMETHYLAMINO)-5-HYDROXY-2-METHYLTETRAHYDRO-2H-PYRAN-3-YL]OXY}-4-HYDROXY-2,4-DIMETHYLTETRAHYDRO-2H-PYRAN-3-YL 3-METHYLBUTANOATE;
    JOSAMYCIN
    25954 JOT 1 C12 H12 N2 O3 InChI=1S/C12H12N2O3/c15-1
    0(6-8-4-2-1-3-5-8)13-9-7-
    11(16)14-12(9)17/h1-5,9H,
    6-7H2,(H,13,15)(H,14,16,1
    7)/t9-/m0/s1;
    ZTMDMWMWWGOUHX-VIFPVBQESA-N    		 O=C1C[C@H](NC(=O)Cc2ccccc2)C(=O)N1; c1cc
    c(cc1)CC(=O)NC2CC(=O)NC2=O; O=C1C[CH](NC
    (=O)Cc2ccccc2)C(=O)N1; c1ccc(cc1)CC(=O)N
    [C@H]2CC(=O)NC2=O    		 ~{N}-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-2-phenyl-ethanamide
    25955 JOU 1 C15 H19 N7 O6 S3 InChI=1S/C15H19N7O6S3/c1-
    22-14(19-20-21-22)31-6-8-
    5-30-12(17-10(8)11(24)25)
    15(28-2,13(26)27)18-9(23)
    7-29-4-3-16/h8,12H,4-7H2,
    1-2H3,(H,18,23)(H,24,25)(
    H,26,27)/t8-,12-,15-/m1/s
    1;
    VZQGYYZNCGIOGL-AOAMOSOWSA-N    		 Cn1c(nnn1)SC[C@H]2CS[C@@H](N=C2C(=O)O)[C
    @@](C(=O)O)(NC(=O)CSCC#N)OC; CO[C@](NC(=
    O)CSCC#N)([C@H]1SC[C@H](CSc2nnnn2C)C(=N1
    )C(O)=O)C(O)=O; CO[C](NC(=O)CSCC#N)([CH]
    1SC[CH](CSc2nnnn2C)C(=N1)C(O)=O)C(O)=O;
    Cn1c(nnn1)SCC2CSC(N=C2C(=O)O)C(C(=O)O)(N
    C(=O)CSCC#N)OC    		 (2R,5R)-2-[(1S)-1-[2-(cyanomethylsulfanyl)ethanoylamino]-1-methoxy-2-oxidanyl-2-oxidanylidene-ethyl]-5-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanylmethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid;
    hydrolysed cefmetazole
    25956 JOV
    ZINC000000621626    		 11 C11 H14 Cl N O2 InChI=1S/C11H14ClNO2/c1-1
    1(2,7-14)13-10(15)8-4-3-5
    -9(12)6-8/h3-6,14H,7H2,1-
    2H3,(H,13,15);
    XZDXDRPMHCVWBK-UHFFFAOYSA-N    		 CC(C)(CO)NC(=O)c1cccc(c1)Cl; CC(C)(CO)NC
    (=O)c1cccc(Cl)c1; c1ccc(cc1C(NC(C)(CO)C)
    =O)Cl    		 3-chloro-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
    25957 JOW 1 C17 H19 N3 O7 InChI=1S/C17H19N3O7/c21-1
    3(5-6-15(23)24)18-8-10-1-
    3-11(4-2-10)9-27-17(26)19
    -12-7-14(22)20-16(12)25/h
    1-4,12H,5-9H2,(H,18,21)(H
    ,19,26)(H,23,24)(H,20,22,
    25)/t12-/m0/s1;
    GOZKVJYDZYJVDH-LBPRGKRZSA-N    		 OC(=O)CCC(=O)NCc1ccc(COC(=O)N[CH]2CC(=O)
    NC2=O)cc1; c1cc(ccc1CNC(=O)CCC(=O)O)COC(
    =O)NC2CC(=O)NC2=O; c1cc(ccc1CNC(=O)CCC(=
    O)O)COC(=O)N[C@H]2CC(=O)NC2=O; OC(=O)CCC
    (=O)NCc1ccc(COC(=O)N[C@H]2CC(=O)NC2=O)cc
    1    		 4-[[4-[[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamoyloxymethyl]phenyl]methylamino]-4-oxidanylidene-butanoic acid
    25958 JOX
    ZINC000000155115    		 4 C6 H2 Cl2 O2 InChI=1S/C6H2Cl2O2/c7-4-1
    -3(9)2-5(8)6(4)10/h1-2H;
    JCARTGJGWCGSSU-UHFFFAOYSA-N    		 C1=C(C(=O)C(=CC1=O)Cl)Cl; ClC1=CC(=O)C=C
    (Cl)C1=O    		 2,6-bis(chloranyl)cyclohexa-2,5-diene-1,4-dione
    25959 JOY
    ZINC000007719329    		 1 C11 H9 N3 InChI=1S/C11H9N3/c12-8-10
    -2-4-11(5-3-10)9-14-7-1-6
    -13-14/h1-7H,9H2;
    FPZADNOIMZEBTC-UHFFFAOYSA-N    		 c1cnn(c1)Cc2ccc(cc2)C#N; c1cn(nc1)Cc2ccc
    (C#N)cc2; N#Cc1ccc(Cn2cccn2)cc1    		 4-[(1H-pyrazol-1-yl)methyl]benzonitrile
    25960 JOZ
    CHEMBL1688212
    ZINC000005603571    		 1 C9 H9 N O InChI=1S/C9H9NO/c11-9-8-4
    -2-1-3-7(8)5-6-10-9/h1-4H
    ,5-6H2,(H,10,11);
    YWPMKTWUFVOFPL-UHFFFAOYSA-N    		 O=C2c1c(cccc1)CCN2; O=C1NCCc2ccccc12; c1
    ccc2c(c1)CCNC2=O    		 3,4-dihydroisoquinolin-1(2H)-one
    25961 JP0 4 C24 H22 N4 O3 InChI=1S/C24H22N4O3/c1-31
    -19-13-11-17(12-14-19)15-
    28(24(30)25-18-7-3-2-4-8-
    18)16-22-26-21-10-6-5-9-2
    0(21)23(29)27-22/h2-14H,1
    5-16H2,1H3,(H,25,30)(H,26
    ,27,29);
    XTEZXFQBNHHUBP-UHFFFAOYSA-N    		 COc1ccc(cc1)CN(CC1=Nc2ccccc2C(=O)N1)C(=O
    )Nc1ccccc1; COc1ccc(cc1)CN(CC2=Nc3ccccc3
    C(=O)N2)C(=O)Nc4ccccc4; COc1ccc(CN(CC2=N
    c3ccccc3C(=O)N2)C(=O)Nc4ccccc4)cc1    		 N-[(4-methoxyphenyl)methyl]-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-N'-phenylurea
    25962 JP1
    CHEMBL198831
    ZINC000028529129    		 2 C17 H16 Cl2 N2 O4 InChI=1S/C17H16Cl2N2O4/c1
    8-11-1-3-16(14(22)9-11)25
    -15-4-2-12(10-13(15)19)20
    -17(23)21-5-7-24-8-6-21/h
    1-4,9-10,22H,5-8H2,(H,20,
    23);
    SYRBFAPNWNPMEH-UHFFFAOYSA-N    		 Oc1cc(Cl)ccc1Oc2ccc(NC(=O)N3CCOCC3)cc2Cl
    ; O=C(Nc2ccc(Oc1ccc(Cl)cc1O)c(Cl)c2)N3CC
    OCC3; c1cc(c(cc1NC(=O)N2CCOCC2)Cl)Oc3ccc
    (cc3O)Cl    		 N-[3-CHLORO-4-(4-CHLORO-2-HYDROXYPHENOXY)PHENYL]MORPHOLINE-4-CARBOXAMIDE
    25963 JP2
    CHEMBL1738820
    ZINC000006090930    		 1 C7 H5 N5 O3 InChI=1S/C7H5N5O3/c8-7-11
    -4-3(5(13)12-7)9-1-2(10-4
    )6(14)15/h1H,(H,14,15)(H3
    ,8,10,11,12,13);
    NZLJLZVXWBEGCE-UHFFFAOYSA-N    		 NC1=NC(=O)c2ncc(nc2N1)C(O)=O; c1c(nc2c(n
    1)C(=O)N=C(N2)N)C(=O)O; O=C(O)c1nc2c(nc1
    )C(=O)N=C(N)N2    		 2-amino-4-oxo-1,4-dihydropteridine-7-carboxylic acid
    25964 JP3
    CHEMBL1738821
    ZINC000066156890    		 1 C12 H10 N6 O3 InChI=1S/C12H10N6O3/c13-1
    2-17-9-8(11(20)18-12)14-5
    -7(16-9)10(19)15-4-6-2-1-
    3-21-6/h1-3,5H,4H2,(H,15,
    19)(H3,13,16,17,18,20);
    UUEDARIHQQJVFX-UHFFFAOYSA-N    		 NC1=Nc2nc(cnc2C(=O)N1)C(=O)NCc3occc3; c1
    cc(oc1)CNC(=O)c2cnc3c(n2)N=C(NC3=O)N; O=
    C(NCc1occc1)c2nc3N=C(N)NC(=O)c3nc2    		 2-amino-N-(furan-2-ylmethyl)-4-oxo-3,4-dihydropteridine-7-carboxamide
    25965 JP4
    ZINC000000159007    		 2 C11 H15 N O2 InChI=1S/C11H15NO2/c13-9-
    10-3-1-2-4-11(10)12-5-7-1
    4-8-6-12/h1-4,13H,5-9H2;
    MYGVYNRBQSAMIF-UHFFFAOYSA-N    		 C1COCCN1c2ccccc2CO; c1ccc(c(c1)CO)N2CCOC
    C2; OCc1ccccc1N2CCOCC2    		 [2-(morpholin-4-yl)phenyl]methanol
    25966 JP5
    CHEMBL26221
    ZINC000012650725    		 2 C12 H12 N2 O4 InChI=1S/C12H12N2O4/c15-1
    0-6-9(11(16)14-10)13-12(1
    7)18-7-8-4-2-1-3-5-8/h1-5
    ,9H,6-7H2,(H,13,17)(H,14,
    15,16)/t9-/m0/s1;
    QRQMHYISDDHZBY-VIFPVBQESA-N    		 c1ccc(cc1)COC(=O)N[C@H]2CC(=O)NC2=O; c1c
    cc(cc1)COC(=O)NC2CC(=O)NC2=O; O=C1C[C@H]
    (NC(=O)OCc2ccccc2)C(=O)N1; O=C1C[CH](NC(
    =O)OCc2ccccc2)C(=O)N1    		 (phenylmethyl) ~{N}-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamate
    25967 JP7 1 C14 H16 N2 O3 InChI=1S/C14H16N2O3/c1-18
    -10-2-3-11-12(6-10)19-8-9
    -7-16-13(17)4-5-15(16)14(
    9)11/h2-3,6,9,14H,4-5,7-8
    H2,1H3/t9-,14+/m0/s1;
    RYDULTLYDAYDHF-LKFCYVNXSA-N    		 C2N4C(CCN4C3c1ccc(OC)cc1OCC23)=O; COc1cc
    c2c(c1)OCC3C2N4CCC(=O)N4C3; COc1ccc2[C@H
    ]3[C@H](COc2c1)CN4N3CCC4=O; COc1ccc2c(c1
    )OC[C@H]3[C@H]2N4CCC(=O)N4C3; COc1ccc2[C
    H]3[CH](COc2c1)CN4N3CCC4=O    		 (6aR,12aR)-3-methoxy-6a,10,11,12a-tetrahydro-6H,7H,9H-[1]benzopyrano[4,3-c]pyrazolo[1,2-a]pyrazol-9-one
    25968 JP8 1 C11 H17 N3 O4 InChI=1S/C11H17N3O4/c15-9
    -4-3-8(10(16)14-9)13-11(1
    7)18-6-7-2-1-5-12-7/h7-8,
    12H,1-6H2,(H,13,17)(H,14,
    15,16)/t7-,8+/m1/s1;
    UKQUVPXPHSBKIC-SFYZADRCSA-N    		 O=C1CC[CH](NC(=O)OC[CH]2CCCN2)C(=O)N1; C
    1CC(NC1)COC(=O)NC2CCC(=O)NC2=O; O=C1CC[C
    @H](NC(=O)OC[C@H]2CCCN2)C(=O)N1; C1C[C@@
    H](NC1)COC(=O)N[C@H]2CCC(=O)NC2=O    		 [(2~{R})-pyrrolidin-2-yl]methyl ~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]carbamate
    25969 JP9 2 C6 H13 O11 P S InChI=1S/C6H13O11PS/c7-3(
    1-17-18(11,12)13)5(9)6(10
    )4(8)2-19(14,15)16/h4-6,8
    -10H,1-2H2,(H2,11,12,13)(
    H,14,15,16)/t4-,5-,6-/m1/
    s1;
    BXFAKMQEOMYBNM-HSUXUTPPSA-N    		 OC(C(O)CS(=O)(=O)O)C(O)C(=O)COP(=O)(O)O;
    C(C(C(C(C(=O)COP(=O)(O)O)O)O)O)S(=O)(=O
    )O; C([C@H]([C@H]([C@@H](C(=O)COP(=O)(O)
    O)O)O)O)S(=O)(=O)O; O[C@H](C[S](O)(=O)=O
    )[C@@H](O)[C@H](O)C(=O)CO[P](O)(O)=O; O[
    CH](C[S](O)(=O)=O)[CH](O)[CH](O)C(=O)CO[
    P](O)(O)=O    		 (3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-oxidanylidene-6-phosphonooxy-hexane-1-sulfonic acid
    25970 JPA
    CHEMBL261708
    ZINC000016052044    		 4 C19 H14 Cl2 O2 InChI=1S/C19H14Cl2O2/c1-1
    2-4-2-3-5-15(12)13-6-8-19
    (17(22)10-13)23-18-9-7-14
    (20)11-16(18)21/h2-11,22H
    ,1H3;
    VDWAWADVXJMBAA-UHFFFAOYSA-N    		 Cc1ccccc1c2ccc(c(c2)O)Oc3ccc(cc3Cl)Cl; C
    c1ccccc1c2ccc(Oc3ccc(Cl)cc3Cl)c(O)c2; Cl
    c3cc(Cl)ccc3Oc2ccc(c1ccccc1C)cc2O    		 4-(2,4-DICHLOROPHENOXY)-2'-METHYLBIPHENYL-3-OL
    25971 JPB 4 C11 H7 Cl3 N2 O3 InChI=1S/C11H7Cl3N2O3/c12
    -4-1-5(13)9(6(14)2-4)11(1
    9)15-7-3-8(17)16-10(7)18/
    h1-2,7H,3H2,(H,15,19)(H,1
    6,17,18)/t7-/m0/s1;
    LBWIBZYKUVIBKH-ZETCQYMHSA-N    		 Clc1cc(Cl)c(C(=O)N[CH]2CC(=O)NC2=O)c(Cl)
    c1; c1c(cc(c(c1Cl)C(=O)N[C@H]2CC(=O)NC2=
    O)Cl)Cl; Clc1cc(Cl)c(C(=O)N[C@H]2CC(=O)N
    C2=O)c(Cl)c1; c1c(cc(c(c1Cl)C(=O)NC2CC(=
    O)NC2=O)Cl)Cl    		 ~{N}-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-2,4,6-tris(chloranyl)benzamide
    25972 JPC
    CHEMBL355048
    DB03388
    ZINC000012503546    		 1 C21 H17 Cl2 N O3 S InChI=1S/C21H17Cl2NO3S/c1
    -12(2)24(20(25)15-9-8-14(
    22)10-16(15)23)17-11-18(2
    8-19(17)21(26)27)13-6-4-3
    -5-7-13/h3-12H,1-2H3,(H,2
    6,27);
    UKNZREOUDLFUFF-UHFFFAOYSA-N    		 CC(C)N(C(=O)c1ccc(Cl)cc1Cl)c2cc(sc2C(O)=
    O)c3ccccc3; CC(C)N(c1cc(sc1C(=O)O)c2cccc
    c2)C(=O)c3ccc(cc3Cl)Cl; O=C(O)c2sc(cc2N(
    C(=O)c1ccc(Cl)cc1Cl)C(C)C)c3ccccc3    		 3-[(2,4-DICHLOROBENZOYL)(ISOPROPYL)AMINO]-5-PHENYLTHIOPHENE-2-CARBOXYLIC ACID
    25973 JPD 1 C12 H21 N O4 InChI=1S/C12H21NO4/c1-3-9
    (14)10-12(16)6-4-8(5-7-12
    )13(10)11(15)17-2/h8-10,1
    4,16H,3-7H2,1-2H3/t8-,9-,
    10-,12-/m0/s1;
    VZRPKINLZWKPDQ-GMOBBJLQSA-N    		 C21(C(C(CC)O)N(C(OC)=O)C(CC1)CC2)O; CC[C
    H](O)[CH]1N(C2CCC1(O)CC2)C(=O)OC; CC[C@H
    ](O)[C@@H]1N(C2CCC1(O)CC2)C(=O)OC; CC[C@
    @H]([C@H]1C2(CCC(N1C(=O)OC)CC2)O)O; CCC(
    C1C2(CCC(N1C(=O)OC)CC2)O)O    		 methyl (1S,3S,4R)-4-hydroxy-3-[(1S)-1-hydroxypropyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
    25974 JPE
    CHEMBL4561900    		 3 C18 H22 N8 O8 S InChI=1S/C18H22N8O8S/c19-
    9(5-27)17(30)25-35(31,32)
    33-6-10-12(28)13(29)18(34
    -10)26-7-22-11-14(20)23-1
    5(24-16(11)26)8-2-1-3-21-
    4-8/h1-4,7,9-10,12-13,18,
    27-29H,5-6,19H2,(H,25,30)
    (H2,20,23,24)/t9-,10+,12+
    ,13+,18+/m0/s1;
    AJLUWRJYNKUFKX-OBXKABKQSA-N    		 N[CH](CO)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([
    CH](O)[CH]1O)n2cnc3c(N)nc(nc23)c4cccnc4;
    c1cc(cnc1)c2nc(c3c(n2)n(cn3)[C@H]4[C@@H
    ]([C@@H]([C@H](O4)COS(=O)(=O)NC(=O)[C@H]
    (CO)N)O)O)N; c1cc(cnc1)c2nc(c3c(n2)n(cn3
    )C4C(C(C(O4)COS(=O)(=O)NC(=O)C(CO)N)O)O)
    N; N[C@@H](CO)C(=O)N[S](=O)(=O)OC[C@H]1O
    [C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(nc23
    )c4cccnc4    		 [(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-pyridin-3-yl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]sulfamate
    25975 JPF 4 C21 H21 N7 S InChI=1S/C21H21N7S/c1-15-
    5-4-6-16(13-15)29-20-18-1
    9(24-14-23-18)25-21(26-20
    )28-11-9-27(10-12-28)17-7
    -2-3-8-22-17/h2-8,13-14H,
    9-12H2,1H3,(H,23,24,25,26
    );
    PIOPFGAPEWSFOW-UHFFFAOYSA-N    		 Cc1cccc(Sc2nc(nc3[nH]cnc23)N4CCN(CC4)c5c
    cccn5)c1; Cc1cc(ccc1)Sc1nc(nc2[NH]cnc12)
    N1CCN(CC1)c1ccccn1; Cc1cccc(c1)Sc2c3c([n
    H]cn3)nc(n2)N4CCN(CC4)c5ccccn5    		 6-[(3-methylphenyl)sulfanyl]-2-[4-(pyridin-2-yl)piperazin-1-yl]-9H-purine
    25976 JPG
    ZINC000012370409    		 1 C14 H12 O2 InChI=1S/C14H12O2/c1-11(1
    5)13-9-5-6-10-14(13)16-12
    -7-3-2-4-8-12/h2-10H,1H3;
    KPBCVVSDGJBODL-UHFFFAOYSA-N    		 c2cc(Oc1c(C(C)=O)cccc1)ccc2; CC(=O)c1ccc
    cc1Oc2ccccc2    		 1-(2-phenoxyphenyl)ethan-1-one
    25977 JPH
    ZINC000067692217    		 1 C17 H17 N5 O3 InChI=1S/C17H17N5O3/c1-11
    -8-17(23)19-16(18-11)4-5-
    22-10-13(20-21-22)12-2-3-
    14-15(9-12)25-7-6-24-14/h
    2-3,8-10H,4-7H2,1H3,(H,18
    ,19,23);
    HUPUXSMUAITIDA-UHFFFAOYSA-N    		 CC1=CC(=O)N=C(N1)CCn2cc(nn2)c3ccc4c(c3)O
    CCO4; CC1=CC(=O)N=C(CCn2cc(nn2)c3ccc4OCC
    Oc4c3)N1    		 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,3-triazol-1-yl]ethyl]-6-methyl-1~{H}-pyrimidin-4-one
    25978 JPI 9 C40 H80 O3 InChI=1S/C40H80O3/c1-30(1
    9-13-21-32(3)22-14-23-33(
    4)25-16-28-39(7,8)43)17-1
    1-12-18-31(2)20-15-24-34(
    5)26-27-36-35(6)37(41)29-
    38(42)40(36,9)10/h30-38,4
    1-43H,11-29H2,1-10H3/t30-
    ,31+,32-,33-,34-,35+,36+,
    37-,38-/m0/s1;
    HMWJPEUVPLHAER-VMKFVPKQSA-N    		 C[C@@H]1[C@H](C([C@H](CC1O)O)(C)C)CC[C@@
    H](C)CCC[C@H](C)CCCC[C@H](C)CCC[C@H](C)C
    CC[C@H](C)CCCC(C)(C)O; C[CH](CCCC[CH](C)
    CCC[CH](C)CC[CH]1[CH](C)[CH](O)C[CH](O)C
    1(C)C)CCC[CH](C)CCC[CH](C)CCCC(C)(C)O; C
    C1C(CC(C(C1CCC(C)CCCC(C)CCCCC(C)CCCC(C)C
    CCC(C)CCCC(C)(C)O)(C)C)O)O; C[C@@H](CCCC
    [C@@H](C)CCC[C@H](C)CC[C@@H]1[C@@H](C)[C
    @@H](O)C[C@H](O)C1(C)C)CCC[C@H](C)CCC[C@
    H](C)CCCC(C)(C)O    		 (3~{S},5~{R},6~{R})-5-[(3~{S},7~{R},12~{S},16~{S},20~{S})-3,7,12,16,20,24-hexamethyl-24-oxidanyl-pentacosyl]-4,4,6-trimethyl-cyclohexane-1,3-diol
    25979 JPJ
    CHEMBL260061
    ZINC000016052312    		 3 C20 H16 Cl2 O2 InChI=1S/C20H16Cl2O2/c21-
    16-9-11-19(17(22)13-16)24
    -20-10-8-15(12-18(20)23)7
    -6-14-4-2-1-3-5-14/h1-5,8
    -13,23H,6-7H2;
    SOSAEWQXZFTNAQ-UHFFFAOYSA-N    		 Clc3cc(Cl)ccc3Oc1ccc(cc1O)CCc2ccccc2; c1
    ccc(cc1)CCc2ccc(c(c2)O)Oc3ccc(cc3Cl)Cl;
    Oc1cc(CCc2ccccc2)ccc1Oc3ccc(Cl)cc3Cl    		 2-(2,4-DICHLOROPHENOXY)-5-(2-PHENYLETHYL)PHENOL
    25980 JPK
    ZINC000100769356    		 1 C21 H24 N4 O3 InChI=1S/C21H24N4O3/c1-14
    -3-2-4-15(9-14)10-20(26)2
    2-13-17-11-21(27)25-19(23
    -17)12-18(24-25)16-5-7-28
    -8-6-16/h2-4,9,11-12,16,2
    7H,5-8,10,13H2,1H3,(H,22,
    26);
    WQHBERINDYVLKU-UHFFFAOYSA-N    		 Cc1cccc(c1)CC(=O)NCc2cc(n3c(n2)cc(n3)C4C
    COCC4)O; Cc1cccc(CC(=O)NCc2cc(O)n3nc(cc3
    n2)C4CCOCC4)c1    		 2-(3-methylphenyl)-~{N}-[[2-(oxan-4-yl)-7-oxidanyl-pyrazolo[1,5-a]pyrimidin-5-yl]methyl]ethanamide
    25981 JPL
    CHEMBL428260
    ZINC000029061284    		 1 C19 H20 Cl2 O2 InChI=1S/C19H20Cl2O2/c20-
    15-7-9-18(16(21)12-15)23-
    19-8-6-14(11-17(19)22)10-
    13-4-2-1-3-5-13/h6-9,11-1
    3,22H,1-5,10H2;
    AUJNRGORQMIJCP-UHFFFAOYSA-N    		 Oc1cc(CC2CCCCC2)ccc1Oc3ccc(Cl)cc3Cl; c1c
    c(c(cc1CC2CCCCC2)O)Oc3ccc(cc3Cl)Cl; c3(O
    )c(Oc1c(Cl)cc(cc1)Cl)ccc(CC2CCCCC2)c3    		 5-(cyclohexylmethyl)-2-(2,4-dichlorophenoxy)phenol
    25982 JPM
    CHEMBL405973
    ZINC000029061009    		 4 C19 H14 Cl2 O2 InChI=1S/C19H14Cl2O2/c20-
    15-7-9-18(16(21)12-15)23-
    19-8-6-14(11-17(19)22)10-
    13-4-2-1-3-5-13/h1-9,11-1
    2,22H,10H2;
    LUMKUDPYQGEIPU-UHFFFAOYSA-N    		 c1ccc(cc1)Cc2ccc(c(c2)O)Oc3ccc(cc3Cl)Cl;
    Oc1cc(Cc2ccccc2)ccc1Oc3ccc(Cl)cc3Cl; Cl
    c3cc(Cl)ccc3Oc1ccc(cc1O)Cc2ccccc2    		 5-benzyl-2-(2,4-dichlorophenoxy)phenol
    25983 JPN
    CHEMBL259880
    ZINC000016052305    		 2 C21 H18 Cl2 O2 InChI=1S/C21H18Cl2O2/c22-
    17-10-12-20(18(23)14-17)2
    5-21-11-9-16(13-19(21)24)
    8-4-7-15-5-2-1-3-6-15/h1-
    3,5-6,9-14,24H,4,7-8H2;
    MJRPBNSOVIMDHN-UHFFFAOYSA-N    		 Oc1cc(CCCc2ccccc2)ccc1Oc3ccc(Cl)cc3Cl; C
    lc3cc(Cl)ccc3Oc1ccc(cc1O)CCCc2ccccc2; c1
    ccc(cc1)CCCc2ccc(c(c2)O)Oc3ccc(cc3Cl)Cl    		 2-(2,4-DICHLOROPHENOXY)-5-(3-PHENYLPROPYL)PHENOL
    25984 JPO
    ZINC000584657087    		 2 C12 H16 Cl N7 O7 S InChI=1S/C12H16ClN7O7S/c1
    3-12-17-9(15)6-10(18-12)2
    0(3-16-6)11-8(23)7(22)4(2
    7-11)2-26-28(24,25)19-5(2
    1)1-14/h3-4,7-8,11,22-23H
    ,1-2,14H2,(H,19,21)(H2,15
    ,17,18)/t4-,7-,8-,11-/m1/
    s1;
    GSOIQTQOUNQJFI-TZQXKBMNSA-N    		 NCC(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](
    O)[C@@H]1O)n2cnc3c(N)nc(Cl)nc23; c1nc2c(
    nc(nc2n1C3C(C(C(O3)COS(=O)(=O)NC(=O)CN)O
    )O)Cl)N; c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@
    @H]([C@H](O3)COS(=O)(=O)NC(=O)CN)O)O)Cl)
    N; NCC(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](
    O)[CH]1O)n2cnc3c(N)nc(Cl)nc23    		 [(2R,3S,4R,5R)-5-(6-azanyl-2-chloranyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl N-(2-azanylethanoyl)sulfamate
    25985 JPP
    ZINC000098209054    		 11 C23 H29 N5 O7 S InChI=1S/C23H29N5O7S/c1-4
    -27-10-11-28(20(32)19(27)
    31)22(35)25-15(13-8-6-5-7
    -9-13)17(30)24-14(12-29)1
    8-26-16(21(33)34)23(2,3)3
    6-18/h5-9,12,14-16,18,26H
    ,4,10-11H2,1-3H3,(H,24,30
    )(H,25,35)(H,33,34)/t14-,
    15-,16+,18-/m1/s1;
    CJYMHKMECTVNSA-XLMAVXFVSA-N    		 CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c2ccccc2)C
    (=O)N[C@H](C=O)[C@@H]3N[C@H](C(S3)(C)C)C
    (=O)O; CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H](
    C=O)[C@@H]2N[C@@H](C(O)=O)C(C)(C)S2)c3cc
    ccc3)C(=O)C1=O; CCN1CCN(C(=O)C1=O)C(=O)N
    C(c2ccccc2)C(=O)NC(C=O)C3NC(C(S3)(C)C)C(
    =O)O; O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)C
    (c2ccccc2)NC(=O)N3C(=O)C(=O)N(CC)CC3; CC
    N1CCN(C(=O)N[CH](C(=O)N[CH](C=O)[CH]2N[C
    H](C(O)=O)C(C)(C)S2)c3ccccc3)C(=O)C1=O    		 Piperacillin (Open Form)
    25986 JPQ 2 C9 H12 N2 O3 InChI=1S/C9H12N2O3/c1-5(2
    )3-7(12)10-6-4-8(13)11-9(
    6)14/h3,6H,4H2,1-2H3,(H,1
    0,12)(H,11,13,14)/t6-/m0/
    s1;
    RSHQAELIOFFTCL-LURJTMIESA-N    		 CC(=CC(=O)N[C@H]1CC(=O)NC1=O)C; CC(=CC(=
    O)NC1CC(=O)NC1=O)C; CC(C)=CC(=O)N[CH]1CC
    (=O)NC1=O; CC(C)=CC(=O)N[C@H]1CC(=O)NC1=
    O    		 ~{N}-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-3-methyl-but-2-enamide
    25987 JPR
    CHEMBL497058
    DB08027
    ZINC000003991695    		 2 C18 H24 Cl N3 O2 S InChI=1S/C18H24ClN3O2S/c1
    -13-4-5-14(10-17(13)19)21
    -18(23)20-8-9-25-12-16-7-
    6-15(24-16)11-22(2)3/h4-7
    ,10H,8-9,11-12H2,1-3H3,(H
    2,20,21,23);
    WEYNBWVKOYCCQT-UHFFFAOYSA-N    		 CN(C)Cc1oc(CSCCNC(=O)Nc2ccc(C)c(Cl)c2)cc
    1; Cc1ccc(cc1Cl)NC(=O)NCCSCc2ccc(o2)CN(C
    )C; Clc1c(ccc(c1)NC(=O)NCCSCc2oc(cc2)CN(
    C)C)C    		 1-(3-chloro-4-methylphenyl)-3-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethyl}urea
    25988 JPS
    ZINC000058638780    		 1 C14 H18 O5 S InChI=1S/C14H18O5S/c15-10
    -6-14(19,13(17)18)9-5-8(4
    -3-7-1-2-7)20-12(9)11(10)
    16/h5,7,10-11,15-16,19H,1
    -4,6H2,(H,17,18)/t10-,11+
    ,14-/m1/s1;
    ZGKGERUMGXJOHU-UHIISALHSA-N    		 c1c(sc2c1[C@](C[C@H]([C@@H]2O)O)(C(=O)O)
    O)CCC3CC3; O[CH]1C[C](O)(C(O)=O)c2cc(CCC
    3CC3)sc2[CH]1O; c1c(sc2c1C(CC(C2O)O)(C(=
    O)O)O)CCC3CC3; O[C@@H]1C[C@](O)(C(O)=O)c
    2cc(CCC3CC3)sc2[C@H]1O; O=C(O)C2(O)c1cc(
    sc1C(O)C(O)C2)CCC3CC3    		 (4R,6R,7S)-2-(2-CYCLOPROPYLETHYL)-4,6,7-TRIHYDROXY-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-4-CARBOXYLIC ACID
    25989 JPT 1 C11 H10 O4 S InChI=1S/C11H10O4S/c12-5-
    8-4-9(13)11(14)10(15-8)3-
    7-1-2-16-6-7/h1-2,4,6,12,
    14H,3,5H2;
    ULVBQNJLQXBOPK-UHFFFAOYSA-N    		 OCC1=CC(=O)C(=C(Cc2cscc2)O1)O; c1cscc1CC
    2=C(C(=O)C=C(O2)CO)O    		 6-(hydroxymethyl)-3-oxidanyl-2-(thiophen-3-ylmethyl)pyran-4-one
    25990 JPU
    CHEMBL404216
    DB08811    		 4 C22 H26 N2 O4 InChI=1S/C22H26N2O4/c1-7-
    15-13(2)23-24-22(14-8-9-1
    8(25-3)19(10-14)26-4)17-1
    2-21(28-6)20(27-5)11-16(1
    5)17/h8-12,15H,7H2,1-6H3;
    RUJBDQSFYCKFAA-UHFFFAOYSA-N    		 CCC1c2cc(c(cc2C(=NN=C1C)c3ccc(c(c3)OC)OC
    )OC)OC; CC[C@@H]1c2cc(c(cc2C(=NN=C1C)c3c
    cc(c(c3)OC)OC)OC)OC; CC[CH]1C(=NN=C(c2cc
    c(OC)c(OC)c2)c3cc(OC)c(OC)cc13)C; CC[C@H
    ]1C(=NN=C(c2ccc(OC)c(OC)c2)c3cc(OC)c(OC)
    cc13)C; COc1ccc(cc1OC)C1=NN=C(C)C(CC)c2c
    c(OC)c(cc21)OC    		 (5R)-1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine
    25991 JPV 2 C14 H16 N2 O InChI=1S/C14H16N2O/c17-13
    -7-15-8-5-10-9-3-1-2-4-12
    (9)16-14(10)11(13)6-8/h1-
    4,8,11,13,15-17H,5-7H2/t8
    -,11+,13-/m0/s1;
    JSQMIQJGYNNWQB-KDDOJWQBSA-N    		 c1ccc2c(c1)c3c([nH]2)C4CC(C3)NCC4O; c1cc
    c2c(c1)c3c([nH]2)[C@@H]4C[C@H](C3)NC[C@@
    H]4O; c21nc3C4C(O)CNC(Cc3c1cccc2)C4; O[C
    H]1CN[CH]2C[CH]1c3[nH]c4ccccc4c3C2; O[C@
    H]1CN[C@@H]2C[C@H]1c3[nH]c4ccccc4c3C2    		 (2R,5R,6S)-2,3,4,5,6,7-hexahydro-1H-2,6-methanoazocino[5,4-b]indol-5-ol
    25992 JPW 2 C13 H21 N3 O4 InChI=1S/C13H21N3O4/c14-9
    -3-1-8(2-4-9)7-20-13(19)1
    5-10-5-6-11(17)16-12(10)1
    8/h8-10H,1-7,14H2,(H,15,1
    9)(H,16,17,18)/t8-,9-,10-
    /m0/s1;
    HEPIPPZEYDEJHT-GUBZILKMSA-N    		 N[CH]1CC[CH](CC1)COC(=O)N[CH]2CCC(=O)NC2
    =O; C1CC(CCC1COC(=O)NC2CCC(=O)NC2=O)N; C
    1CC(=O)NC(=O)[C@H]1NC(=O)OCC2CCC(CC2)N;
    N[C@H]1CC[C@@H](CC1)COC(=O)N[C@H]2CCC(=O
    )NC2=O    		 (4-azanylcyclohexyl)methyl ~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]carbamate
    25993 JPX 18 C48 H91 N2 O15 P InChI=1S/C48H91N2O15P/c1-
    5-9-12-15-17-18-19-20-21-
    22-24-27-30-33-49-47(57)4
    0(37-61-48-44(50-41(52)8-
    4)46(56)45(55)39(34-51)64
    -48)65-66(58,59)62-36-38(
    63-43(54)32-29-25-14-11-7
    -3)35-60-42(53)31-28-26-2
    3-16-13-10-6-2/h38-40,44-
    46,48,51,55-56H,5-37H2,1-
    4H3,(H,49,57)(H,50,52)(H,
    58,59)/t38-,39-,40-,44-,4
    5+,46-,48-/m0/s1;
    BORXCJRMZBMSCX-GUINJWSRSA-N    		 CCCCCCCCCCCCCCCNC(=O)C(COC1C(C(C(C(O1)CO
    )O)O)NC(=O)CC)OP(=O)(O)OCC(COC(=O)CCCCCC
    CCC)OC(=O)CCCCCCC; CCCCCCCCCCCCCCCNC(=O)
    [CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1
    NC(=O)CC)O[P](O)(=O)OC[CH](COC(=O)CCCCCC
    CCC)OC(=O)CCCCCCC; CCCCCCCCCCCCCCCNC(=O)
    [C@H](CO[C@@H]1[C@H]([C@@H]([C@@H]([C@@H
    ](O1)CO)O)O)NC(=O)CC)OP(=O)(O)OC[C@H](CO
    C(=O)CCCCCCCCC)OC(=O)CCCCCCC; CCCCCCCCCC
    CCCCCNC(=O)[C@H](CO[C@H]1O[C@@H](CO)[C@@
    H](O)[C@@H](O)[C@@H]1NC(=O)CC)O[P](O)(=O
    )OC[C@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCC    		 [(2~{S})-3-[[(2~{S})-3-[(2~{S},3~{S},4~{S},5~{S},6~{S})-6-(hydroxymethyl)-4,5-bis(oxidanyl)-3-(propanoylamino)oxan-2-yl]oxy-1-oxidanylidene-1-(pentadecylamino)propan-2-yl]oxy-oxidanyl-phosphoryl]oxy-2-octanoyloxy-propyl] decanoate
    25994 JPY
    ZINC000214633224    		 4 C19 H15 N O InChI=1S/C19H15NO/c1-12(2
    1)20-11-16-8-7-15-6-5-13-
    3-2-4-14-9-10-17(16)19(15
    )18(13)14/h2-10H,11H2,1H3
    ,(H,20,21);
    IGDIETIXWIPXQF-UHFFFAOYSA-N    		 CC(=O)NCc1ccc2ccc3cccc4ccc1c2c34; O=C(NC
    c4ccc2ccc1cccc3c1c2c4cc3)C; CC(=O)NCc1cc
    c2ccc3cccc4c3c2c1cc4    		 N-(pyren-1-ylmethyl)acetamide
    25995 JPZ
    CHEMBL266540
    ZINC000017970819    		 5 C8 H6 N2 O InChI=1S/C8H6N2O/c11-8-6-
    3-1-2-4-7(6)9-5-10-8/h1-5
    H,(H,9,10,11);
    QMNUDYFKZYBWQX-UHFFFAOYSA-N    		 O=C1N=CNc2ccccc12; O=C2N=CNc1ccccc12; c1
    ccc2c(c1)C(=O)N=CN2    		 quinazolin-4(1H)-one
    25996 JQ0 0 C15 H24 N2 O3 InChI=1S/C15H24N2O3/c1-10
    (2)8-12-5-4-11-6-7-16-14(
    11)15(19)17(12)9-13(18)20
    -3/h4-5,10-12,14,16H,6-9H
    2,1-3H3/t11-,12-,14-/m0/s
    1;
    KCQUGXKVGPVKPA-OBJOEFQTSA-N    		 CC(C)C[C@@H]1C=C[C@H]2CCN[C@@H]2C(=O)N1C
    C(=O)OC; COC(=O)CN1[CH](CC(C)C)C=C[CH]2C
    CN[CH]2C1=O; CC(C)CC1C=CC2CCNC2C(=O)N1CC
    (=O)OC; COC(=O)CN1[C@H](CC(C)C)C=C[C@H]2
    CCN[C@@H]2C1=O    		 methyl 2-[(3~{a}~{R},6~{R},8~{a}~{S})-6-(2-methylpropyl)-8-oxidanylidene-1,2,3,3~{a},6,8~{a}-hexahydropyrrolo[2,3-c]azepin-7-yl]ethanoate
    25997 JQ1
    ZINC000103547034    		 9 C23 H26 Cl N4 O2 S InChI=1S/C23H25ClN4O2S/c1
    -12-13(2)31-22-19(12)20(1
    5-7-9-16(24)10-8-15)25-17
    (11-18(29)30-23(4,5)6)21-
    27-26-14(3)28(21)22/h7-10
    ,17H,11H2,1-6H3/p+1/t17-/
    m0/s1;
    DNVXATUJJDPFDM-KRWDZBQOSA-O    		 Cc1c(sc-2c1C(=N[C@H](c3[n+]2c(n[nH]3)C)C
    C(=O)OC(C)(C)C)c4ccc(cc4)Cl)C; Cc1sc2c(c
    1C)C(=N[CH](CC(=O)OC(C)(C)C)c3[nH]nc(C)[
    n+]23)c4ccc(Cl)cc4; Cc1c(sc-2c1C(=NC(c3[
    n+]2c(n[nH]3)C)CC(=O)OC(C)(C)C)c4ccc(cc4
    )Cl)C; Cc1sc2c(c1C)C(=N[C@@H](CC(=O)OC(C
    )(C)C)c3[nH]nc(C)[n+]23)c4ccc(Cl)cc4; O=
    C(OC(C)(C)C)CC3N=C(c1c(sc(c1C)C)[n+]2c3n
    nc2C)c4ccc(Cl)cc4    		 (6S)-6-(2-tert-butoxy-2-oxoethyl)-4-(4-chlorophenyl)-2,3,9-trimethyl-6,7-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium
    25998 JQ2 5 C34 H38 N4 O6 InChI=1S/C34H38N4O6/c1-6-
    20-19(5)33(43)37-26(20)14
    -25-17(3)22(8-10-31(39)40
    )27(35-25)15-28-23(9-11-3
    2(41)42)24-12-13-38-30(16
    -29(24)36-28)18(4)21(7-2)
    34(38)44/h14-16,35H,6-13H
    2,1-5H3,(H,37,43)(H,39,40
    )(H,41,42)/b26-14-,28-15-;
    ZPENGPJFMYEJSJ-DPTABBBISA-N    		 CCC1=C(C2=CC3=N/C(=C\c4c(c(c([nH]4)/C=C\
    5/C(=C(C(=O)N5)C)CC)C)CCC(=O)O)/C(=C3CCN
    2C1=O)CCC(=O)O)C; CCC1=C(C)C2=CC3=NC(=C\
    c4[nH]c(\C=C5/NC(=O)C(=C5CC)C)c(C)c4CCC(
    O)=O)/C(=C3CCN2C1=O)CCC(O)=O; CCC1=C(C)C
    2=CC3=NC(=Cc4[nH]c(C=C5NC(=O)C(=C5CC)C)c
    (C)c4CCC(O)=O)C(=C3CCN2C1=O)CCC(O)=O; CC
    C1=C(C2=CC3=NC(=Cc4c(c(c([nH]4)C=C5C(=C(
    C(=O)N5)C)CC)C)CCC(=O)O)C(=C3CCN2C1=O)CC
    C(=O)O)C    		 3-[2-[(~{Z})-[12-ethyl-6-(3-hydroxy-3-oxopropyl)-13-methyl-11-oxidanylidene-4,10-diazatricyclo[8.3.0.0^{3,7}]trideca-1,3,6,12-tetraen-5-ylidene]methyl]-5-[(~{Z})-(3-ethyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
    25999 JQ3 4 C10 H15 N3 O InChI=1S/C10H15N3O/c11-10
    -12-5-9(6-13-10)14-7-8-3-
    1-2-4-8/h5-6,8H,1-4,7H2,(
    H2,11,12,13);
    QKFZYPIXUDVGDD-UHFFFAOYSA-N    		 c1c(cnc(n1)N)OCC2CCCC2; Nc1ncc(OCC2CCCC2
    )cn1    		 5-(cyclopentylmethoxy)pyrimidin-2-amine
    26000 JQ4 2 C11 H21 N O4 S InChI=1S/C11H21NO4S/c1-3-
    9(13)10-11(14)6-4-8(5-7-1
    1)12(10)17(2,15)16/h8-10,
    13-14H,3-7H2,1-2H3/t8-,9-
    ,10-,11-/m0/s1;
    MMVVKNRDPNJMKW-NAKRPEOUSA-N    		 CC[C@@H]([C@H]1C2(CCC(N1S(=O)(=O)C)CC2)O
    )O; C21(C(C(CC)O)N(S(C)(=O)=O)C(CC1)CC2)
    O; CC[CH](O)[CH]1N(C2CCC1(O)CC2)[S](C)(=
    O)=O; CCC(C1C2(CCC(N1S(=O)(=O)C)CC2)O)O;
    CC[C@H](O)[C@@H]1N(C2CCC1(O)CC2)[S](C)(
    =O)=O    		 (1S,3S,4R)-3-[(1S)-1-hydroxypropyl]-2-(methylsulfonyl)-2-azabicyclo[2.2.2]octan-4-ol
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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