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

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    25601
    JEO    		 0 C21 H32 N2 O3 InChI=1S/C21H32N2O3/c1-20
    -7-5-13(23-26-10-9-22)11-
    17(20)18(24)12-14-15-3-4-
    19(25)21(15,2)8-6-16(14)2
    0/h14-17H,3-12,22H2,1-2H3
    /b23-13-/t14-,15-,16-,17-
    ,20+,21-/m0/s1;
    MPYLDWFDPHRTEG-RQMWLPRYSA-N    		 C[C@]12CC/C(=N/OCCN)/C[C@H]1C(=O)C[C@@H]
    3[C@@H]2CC[C@]4([C@H]3CCC4=O)C; CC12CCC(
    =NOCCN)CC1C(=O)CC3C2CCC4(C3CCC4=O)C; C[C
    ]12CCC(C[CH]1C(=O)C[CH]3[CH]2CC[C]4(C)[C
    H]3CCC4=O)=NOCCN; C[C@]12CCC(/C[C@H]1C(=
    O)C[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O
    )=N/OCCN    		 (3~{Z},5~{R},8~{R},9~{S},10~{R},13~{S},14~{S})-3-(2-azanylethoxyimino)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione
    25602
    JEQ    		 3 C25 H26 N6 InChI=1S/C25H26N6/c26-14-
    22-24(28-29-25(22)27)21-9
    -8-20-10-12-31(23(20)13-2
    1)17-19-7-4-11-30(16-19)1
    5-18-5-2-1-3-6-18/h1-3,5-
    6,8-10,12-13,19H,4,7,11,1
    5-17H2,(H3,27,28,29)/t19-
    /m1/s1;
    RLAAKYCZJLWQDL-LJQANCHMSA-N    		 c1ccc(cc1)CN2CCC[C@H](C2)Cn3ccc4c3cc(cc4
    )c5c(c([nH]n5)N)C#N; Nc1[nH]nc(c2ccc3ccn
    (C[C@@H]4CCCN(C4)Cc5ccccc5)c3c2)c1C#N; N
    c1[nH]nc(c2ccc3ccn(C[CH]4CCCN(C4)Cc5cccc
    c5)c3c2)c1C#N; c1ccc(cc1)CN2CCCC(C2)Cn3c
    cc4c3cc(cc4)c5c(c([nH]n5)N)C#N    		 5-azanyl-3-[1-[[(3~{R})-1-(phenylmethyl)piperidin-3-yl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
    25603
    JER
    CHEMBL4297505
    DB12705
    ZINC000167253016    		 1 C25 H31 N3 O5 InChI=1S/C25H31N3O5/c1-4-
    16-10-18(9-15(2)23(16)32-
    14-20(30)13-29)24-27-25(3
    3-28-24)19-11-21(17-7-5-6
    -8-17)26-22(12-19)31-3/h9
    -12,17,20,29-30H,4-8,13-1
    4H2,1-3H3/t20-/m0/s1;
    KJKKMMMRWISKRF-FQEVSTJZSA-N    		 CCc1cc(cc(c1OCC(CO)O)C)c2nc(on2)c3cc(nc(
    c3)OC)C4CCCC4; CCc1cc(cc(c1OC[C@H](CO)O)
    C)c2nc(on2)c3cc(nc(c3)OC)C4CCCC4; CCc1cc
    (cc(C)c1OC[C@@H](O)CO)c2noc(n2)c3cc(OC)n
    c(c3)C4CCCC4; CCc1cc(cc(C)c1OC[CH](O)CO)
    c2noc(n2)c3cc(OC)nc(c3)C4CCCC4    		 (2~{S})-3-[4-[5-(2-cyclopentyl-6-methoxy-pyridin-4-yl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methyl-phenoxy]propane-1,2-diol
    25604
    JET
    CHEMBL4541236    		 2 C14 H14 N2 O5 InChI=1S/C14H14N2O5/c1-19
    -13(17)9-20-12-4-2-3-10(5
    -12)8-21-14(18)11-6-15-16
    -7-11/h2-7H,8-9H2,1H3,(H,
    15,16);
    HARZTHMZNXIIKQ-UHFFFAOYSA-N    		 COC(=O)COc1cccc(c1)COC(=O)c2c[nH]nc2; CO
    C(=O)COc1cccc(COC(=O)c2c[nH]nc2)c1    		 [3-(2-methoxy-2-oxidanylidene-ethoxy)phenyl]methyl 1~{H}-pyrazole-4-carboxylate
    25605
    JEU
    CHEMBL3707247
    DB12612
    ZINC000116109867    		 1 C23 H24 N4 O3 InChI=1S/C23H24N4O3/c1-14
    (2)29-21-9-6-15(12-16(21)
    13-24)23-26-22(27-30-23)1
    9-5-3-4-18-17(19)7-8-20(1
    8)25-10-11-28/h3-6,9,12,1
    4,20,25,28H,7-8,10-11H2,1
    -2H3/t20-/m0/s1;
    XRVDGNKRPOAQTN-FQEVSTJZSA-N    		 CC(C)Oc1ccc(cc1C#N)c2nc(no2)c3cccc4c3CCC
    4NCCO; CC(C)Oc1ccc(cc1C#N)c2nc(no2)c3ccc
    c4c3CC[C@@H]4NCCO; CC(C)Oc1ccc(cc1C#N)c2
    onc(n2)c3cccc4[CH](CCc34)NCCO; CC(C)Oc1c
    cc(cc1C#N)c2onc(n2)c3cccc4[C@H](CCc34)NC
    CO    		 5-[3-[(1~{S})-1-(2-hydroxyethylamino)-2,3-dihydro-1~{H}-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxy-benzenecarbonitrile
    25606
    JEV
    CHEMBL1218
    DB00980
    ZINC000003960338    		 6 C16 H21 N O2 InChI=1S/C16H21NO2/c1-2-1
    5(18)17-9-7-12-4-3-11-5-6
    -14-13(16(11)12)8-10-19-1
    4/h5-6,12H,2-4,7-10H2,1H3
    ,(H,17,18)/t12-/m0/s1;
    YLXDSYKOBKBWJQ-LBPRGKRZSA-N    		 CCC(=O)NCCC1CCc2c1c3c(cc2)OCC3; CCC(=O)N
    CC[C@@H]1CCc2c1c3c(cc2)OCC3; CCC(=O)NCC[
    C@@H]1CCc2ccc3OCCc3c12; C(NC(CC)=O)CC3CC
    c2ccc1OCCc1c23; CCC(=O)NCC[CH]1CCc2ccc3O
    CCc3c12    		 N-{2-[(8S)-1,6,7,8-tetrahydro-2H-indeno[5,4-b]furan-8-yl]ethyl}propanamide;
    Ramelteon
    25607
    JEW
    CHEMBL4531919    		 2 C19 H15 N5 InChI=1S/C19H15N5/c20-11-
    15-3-1-2-4-16(15)12-24-8-
    7-13-5-6-14(9-18(13)24)17
    -10-19(21)23-22-17/h1-10H
    ,12H2,(H3,21,22,23);
    BIAUTOGYZPQBHF-UHFFFAOYSA-N    		 Nc1[nH]nc(c1)c2ccc3ccn(Cc4ccccc4C#N)c3c2
    ; c1ccc(c(c1)Cn2ccc3c2cc(cc3)c4cc([nH]n4
    )N)C#N    		 2-[[6-(5-azanyl-1~{H}-pyrazol-3-yl)indol-1-yl]methyl]benzenecarbonitrile
    25608
    JEX
    CHEMBL224720
    ZINC000002141876    		 1 C20 H10 F6 N2 O S InChI=1S/C20H10F6N2OS/c21
    -19(22,23)13-8-4-7-12(9-1
    3)17-27-18(29-28-17)15-10
    -14(11-5-2-1-3-6-11)16(30
    -15)20(24,25)26/h1-10H;
    OYMNPJXKQVTQTR-UHFFFAOYSA-N    		 FC(F)(F)c1cccc(c1)c2noc(n2)c3sc(c(c3)c4c
    cccc4)C(F)(F)F; c1ccc(cc1)c2cc(sc2C(F)(F
    )F)c3nc(no3)c4cccc(c4)C(F)(F)F    		 5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
    25609
    JEY
    CHEMBL15060
    ZINC000002568228    		 8 C19 H20 N2 O2 InChI=1S/C19H20N2O2/c1-13
    (22)20-11-10-16-17-12-15(
    23-2)8-9-18(17)21-19(16)1
    4-6-4-3-5-7-14/h3-9,12,21
    H,10-11H2,1-2H3,(H,20,22);
    OFCLARYYBGKCHN-UHFFFAOYSA-N    		 C(c3c1cc(OC)ccc1nc3c2ccccc2)CNC(=O)C; CC
    (=O)NCCc1c2cc(ccc2[nH]c1c3ccccc3)OC; COc
    1ccc2[nH]c(c(CCNC(C)=O)c2c1)c3ccccc3    		 N-[2-(5-methoxy-2-phenyl-1H-indol-3-yl)ethyl]acetamide;
    2-phenylmelatonin
    25610
    JF0
    ZINC000098209043    		 1 C26 H29 N3 O2 InChI=1S/C26H29N3O2/c1-21
    -6-5-7-23(20-21)22-8-10-2
    5(11-9-22)31-19-4-2-3-16-
    28-17-18-29(26(28)30)24-1
    2-14-27-15-13-24/h5-15,20
    H,2-4,16-19H2,1H3;
    CVCFJWDRTKFPMW-UHFFFAOYSA-N    		 Cc1cccc(c1)c2ccc(cc2)OCCCCCN3CCN(C3=O)c4
    ccncc4; O=C2N(c1ccncc1)CCN2CCCCCOc4ccc(c
    3cccc(c3)C)cc4; Cc1cccc(c1)c2ccc(OCCCCCN
    3CCN(C3=O)c4ccncc4)cc2    		 1-(5-((3'-METHYL-[1,1'-BIPHENYL]-4-YL)OXY)PENTYL)-3-(
    25611
    JF1    		 16 C14 H26 N InChI=1S/C14H25N/c1-11(2)
    13-7-9-15-8-5-6-12(3)14(1
    5,4)10-13/h12-13H,1,5-10H
    2,2-4H3/p+1/t12-,13-,14+/
    m0/s1;
    XJMHVRNRJICXTC-MELADBBJSA-O    		 C[C@H]1CCC[NH+]2[C@@]1(C[C@H](CC2)C(=C)C
    )C; C=C(/C2CC1(C(CCC[NH+]1CC2)C)C)C; CC1
    CCC[NH+]2C1(CC(CC2)C(=C)C)C; C[C@H]1CCC[
    NH+]2CC[C@@H](C[C@]12C)C(C)=C; C[CH]1CCC
    [NH+]2CC[CH](C[C]12C)C(C)=C    		 (1S,5S,8S,9aR)-1,9a-dimethyl-8-(prop-1-en-2-yl)octahydro-2H-quinolizinium
    25612
    JF2    		 4 C14 H26 N InChI=1S/C14H25N/c1-11(2)
    13-7-9-15-8-5-6-12(3)14(1
    5,4)10-13/h12-13H,1,5-10H
    2,2-4H3/p+1/t12-,13-,14+/
    m1/s1;
    XJMHVRNRJICXTC-MCIONIFRSA-O    		 C=C(/C2CC1(C(CCC[NH+]1CC2)C)C)C; CC1CCC[
    NH+]2C1(CC(CC2)C(=C)C)C; C[CH]1CCC[NH+]2
    CC[CH](C[C]12C)C(C)=C; C[C@@H]1CCC[NH+]2
    CC[C@H](C[C@@]12C)C(C)=C; C[C@@H]1CCC[NH
    +]2[C@]1(C[C@@H](CC2)C(=C)C)C    		 (1R,5R,8R,9aS)-1,9a-dimethyl-8-(prop-1-en-2-yl)octahydro-2H-quinolizinium
    25613
    JF4    		 4 C14 H26 N InChI=1S/C14H25N/c1-11(2)
    13-7-9-14(4)8-5-6-12(3)15
    (14)10-13/h12-13H,1,5-10H
    2,2-4H3/p+1/t12-,13+,14-/
    m1/s1;
    YWWMOEVECQBYFY-HZSPNIEDSA-O    		 CC1CCCC2([NH+]1CC(CC2)C(=C)C)C; C[C@@H]1
    CCC[C@]2([NH+]1C[C@H](CC2)C(=C)C)C; C=C(
    /C2CCC1(CCCC(C)[NH+]1C2)C)C; C[C@@H]1CCC
    [C@]2(C)CC[C@@H](C[NH+]12)C(C)=C; C[CH]1
    CCC[C]2(C)CC[CH](C[NH+]12)C(C)=C    		 (3R,5S,6R,9aR)-6,9a-dimethyl-3-(prop-1-en-2-yl)octahydro-2H-quinolizinium
    25614
    JF5
    CHEMBL4536428    		 6 C11 H10 N2 O2 InChI=1S/C11H10N2O2/c14-1
    1(10-6-12-13-7-10)15-8-9-
    4-2-1-3-5-9/h1-7H,8H2,(H,
    12,13);
    OZQCSFKTURXPAA-UHFFFAOYSA-N    		 c1ccc(cc1)COC(=O)c2c[nH]nc2; O=C(OCc1ccc
    cc1)c2c[nH]nc2    		 (phenylmethyl) 1~{H}-pyrazole-4-carboxylate
    25615
    JF6
    CHEMBL487818
    ZINC000000075651    		 1 C8 H7 N3 O InChI=1S/C8H7N3O/c9-8-7(1
    0-12-11-8)6-4-2-1-3-5-6/h
    1-5H,(H2,9,11);
    APGIIVSHRRCAPU-UHFFFAOYSA-N    		 Nc1nonc1c2ccccc2; n1onc(N)c1c2ccccc2; c1
    ccc(cc1)c2c(non2)N    		 4-PHENYL-1,2,5-OXADIAZOL-3-AMINE
    25616
    JF8
    CHEMBL4548872    		 2 C12 H9 N5 InChI=1S/C12H9N5/c13-6-9-
    11(16-17-12(9)14)8-2-1-7-
    3-4-15-10(7)5-8/h1-5,15H,
    (H3,14,16,17);
    ALVYLOVBZSBJDI-UHFFFAOYSA-N    		 Nc1[nH]nc(c2ccc3cc[nH]c3c2)c1C#N; c1cc(c
    c2c1cc[nH]2)c3c(c([nH]n3)N)C#N    		 5-azanyl-3-(1~{H}-indol-6-yl)-1~{H}-pyrazole-4-carbonitrile
    25617
    JF9
    CHEMBL1970071
    ZINC000020428865    		 1 C19 H28 N2 O2 InChI=1S/C19H28N2O2/c22-1
    9(17-13-18(23-20-17)14-11
    -12-14)21(15-7-3-1-4-8-15
    )16-9-5-2-6-10-16/h13-16H
    ,1-12H2;
    NDKGACIWVAOUQH-UHFFFAOYSA-N    		 c1c(onc1C(=O)N(C2CCCCC2)C3CCCCC3)C4CC4;
    O=C(N(C1CCCCC1)C2CCCCC2)c3cc(on3)C4CC4    		 N,N-dicyclohexyl-5-cyclopropyl-1,2-oxazole-3-carboxamide
    25618
    JFA
    CHEMBL4744635    		 1 C18 H14 Cl2 N4 O InChI=1S/C18H14Cl2N4O/c19
    -12-6-5-11(14(20)8-12)7-1
    3-9-24(18(25)21-13)10-17-
    22-15-3-1-2-4-16(15)23-17
    /h1-6,8-9H,7,10H2,(H,21,2
    5)(H,22,23);
    ZHAMKWDXQMODPF-UHFFFAOYSA-N    		 c1ccc2c(c1)[nH]c(n2)CN3C=C(NC3=O)Cc4ccc(
    cc4Cl)Cl; Clc1ccc(CC2=CN(Cc3[nH]c4ccccc4
    n3)C(=O)N2)c(Cl)c1; c4cc(CC=1NC(=O)N(C=1
    )Cc2nc3c(n2)cccc3)c(Cl)cc4Cl    		 1-[(1H-benzimidazol-2-yl)methyl]-4-[(2,4-dichlorophenyl)methyl]-1,3-dihydro-2H-imidazol-2-one
    25619
    JFB
    CHEMBL4576907    		 2 C18 H14 N6 InChI=1S/C18H14N6/c19-10-
    15-17(22-23-18(15)20)14-2
    -1-13-5-8-24(16(13)9-14)1
    1-12-3-6-21-7-4-12/h1-9H,
    11H2,(H3,20,22,23);
    MOYIETQNOXXROV-UHFFFAOYSA-N    		 Nc1[nH]nc(c2ccc3ccn(Cc4ccncc4)c3c2)c1C#N
    ; c1cc(cc2c1ccn2Cc3ccncc3)c4c(c([nH]n4)N
    )C#N    		 5-azanyl-3-[1-(pyridin-4-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
    25620
    JFC    		 3 C22 H25 N3 O3 InChI=1S/C22H25N3O3/c1-2-
    28-22(26)21-16-19-15-18(1
    7-5-7-23-8-6-17)3-4-20(19
    )25(21)10-9-24-11-13-27-1
    4-12-24/h3-8,15-16H,2,9-1
    4H2,1H3;
    QBLOLELCAHJBDE-UHFFFAOYSA-N    		 CCOC(=O)c1cc2cc(ccc2n1CCN3CCOCC3)c4ccncc
    4    		 ethyl 1-(2-morpholin-4-ylethyl)-5-pyridin-4-yl-indole-2-carboxylate
    25621
    JFD
    CHEMBL64909
    ZINC000000967243    		 3 C4 H4 Br N3 O2 InChI=1S/C4H4BrN3O2/c5-1-
    2(6)7-4(10)8-3(1)9/h(H4,6
    ,7,8,9,10);
    FSLBEEVCUZFKRL-UHFFFAOYSA-N    		 BrC=1C(=O)NC(=O)NC=1N; NC1=C(Br)C(=O)NC(
    =O)N1; C1(=C(NC(=O)NC1=O)N)Br    		 6-amino-5-bromo-1,2,3,4-tetrahydropyrimidine-2,4-dione;
    6-amino-5-bromopyrimidine-2,4(1H,3H)-dione
    25622
    JFE
    CHEMBL4571359    		 2 C19 H18 N4 O InChI=1S/C19H18N4O/c1-24-
    16-4-2-3-13(9-16)12-23-8-
    7-14-5-6-15(10-18(14)23)1
    7-11-19(20)22-21-17/h2-11
    H,12H2,1H3,(H3,20,21,22);
    HOUGYQANDNDSLX-UHFFFAOYSA-N    		 COc1cccc(c1)Cn2ccc3c2cc(cc3)c4cc([nH]n4)
    N; COc1cccc(Cn2ccc3ccc(cc23)c4cc(N)[nH]n
    4)c1    		 3-[1-[(3-methoxyphenyl)methyl]indol-6-yl]-1~{H}-pyrazol-5-amine
    25623
    JFF    		 3 C19 H26 Cl N5 O6 S InChI=1S/C19H26ClN5O6S/c2
    0-7-15(26)23-5-6-24-17(27
    )12-3-1-11(2-4-12)16(13(8
    -21)9-22)32-10-14(18(28)2
    9)25-19(30)31/h1-4,14,25H
    ,5-10,21-22H2,(H,23,26)(H
    ,24,27)(H,28,29)(H,30,31);
    SHRIZMDECXYRNC-UHFFFAOYSA-N    		 c1cc(ccc1C(=C(CN)CN)SCC(C(=O)O)NC(=O)O)C
    (=O)NCCNC(=O)CCl; NCC(CN)=C(SCC(NC(O)=O)
    C(O)=O)c1ccc(cc1)C(=O)NCCNC(=O)CCl; c1cc
    (ccc1C(=C(CN)CN)SC[C@H](C(=O)O)NC(=O)O)C
    (=O)NCCNC(=O)CCl    		 (2R)-3-[2-(aminomethyl)-3-azanyl-1-[4-[2-(2-chloranylethanoylamino)ethylcarbamoyl]phenyl]prop-1-enyl]sulfanyl-2-(carboxyamino)propanoic acid
    25624
    JFG    		 4 C21 H18 N4 O InChI=1S/C21H18N4O/c1-14-
    8-9-15(2)22-20(14)21(26)2
    3-17-10-11-18-12-19(24-25
    (18)13-17)16-6-4-3-5-7-16
    /h3-13H,1-2H3,(H,23,26);
    SGINYCKQAHKPGN-UHFFFAOYSA-N    		 Cc1ccc(C)c(n1)C(=O)Nc2ccc3cc(nn3c2)c4ccc
    cc4; Cc1ccc(C)nc1C(=O)Nc1cn2nc(cc2cc1)c1
    ccccc1; Cc1ccc(nc1C(=O)Nc2ccc3cc(nn3c2)c
    4ccccc4)C    		 3,6-dimethyl-N-[(8R)-2-phenylpyrazolo[1,5-a]pyridin-6-yl]pyridine-2-carboxamide
    25625
    JFH
    CHEMBL4536748    		 2 C23 H25 N5 InChI=1S/C23H25N5/c24-23-
    14-21(25-26-23)20-8-7-19-
    9-12-28(22(19)13-20)16-18
    -5-3-17(4-6-18)15-27-10-1
    -2-11-27/h3-9,12-14H,1-2,
    10-11,15-16H2,(H3,24,25,2
    6);
    QHKSDDZUHNXXME-UHFFFAOYSA-N    		 Nc1[nH]nc(c1)c2ccc3ccn(Cc4ccc(CN5CCCC5)c
    c4)c3c2; c1cc(ccc1Cn2ccc3c2cc(cc3)c4cc([
    nH]n4)N)CN5CCCC5    		 3-[1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazol-5-amine
    25626
    JFI    		 3 C19 H23 N3 O2 InChI=1S/C19H23N3O2/c23-1
    9(21-9-10-22-11-13-24-14-
    12-22)18-3-1-16(2-4-18)15
    -17-5-7-20-8-6-17/h1-8H,9
    -15H2,(H,21,23);
    ZOOXQEDPDUAHGO-UHFFFAOYSA-N    		 c1cc(ccc1Cc2ccncc2)C(=O)NCCN3CCOCC3; O=C
    (NCCN1CCOCC1)c2ccc(Cc3ccncc3)cc2    		 ~{N}-(2-morpholin-4-ylethyl)-4-(pyridin-4-ylmethyl)benzamide
    25627
    JFJ
    CHEMBL1178161
    ZINC000000161986    		 4 C8 H10 Cl N InChI=1S/C8H10ClN/c1-10-6
    -7-3-2-4-8(9)5-7/h2-5,10H
    ,6H2,1H3;
    ZPNLAQVYPIAHTO-UHFFFAOYSA-N    		 CNCc1cccc(c1)Cl; CNCc1cccc(Cl)c1 1-(3-chlorophenyl)-N-methylmethanamine
    25628
    JFK
    ZINC000095601094    		 1 C25 H29 N3 O7 S2 InChI=1S/C25H29N3O7S2/c1-
    33-21-9-6-17(14-22(21)34-
    2)35-13-12-27-11-10-16-4-
    3-5-20(24(27)29)28(16)37(
    31,32)18-7-8-19-23(15-18)
    36-25(30)26-19/h6-9,14-16
    ,20H,3-5,10-13H2,1-2H3,(H
    ,26,30)/t16-,20+/m1/s1;
    ZRLORMGNOHTVCB-UZLBHIALSA-N    		 COc1ccc(cc1OC)OCCN2CCC3CCCC(C2=O)N3S(=O)
    (=O)c4ccc5c(c4)SC(=O)N5; COc1ccc(cc1OC)O
    CCN2CC[C@H]3CCC[C@@H](C2=O)[N@@]3S(=O)(=
    O)c4ccc5c(c4)SC(=O)N5; COc1ccc(OCCN2CC[C
    H]3CCC[CH](N3[S](=O)(=O)c4ccc5NC(=O)Sc5c
    4)C2=O)cc1OC; COc1ccc(OCCN2CC[C@H]3CCC[C
    @H](N3[S](=O)(=O)c4ccc5NC(=O)Sc5c4)C2=O)
    cc1OC; O=C2N(CCOc1ccc(OC)c(OC)c1)CCC3N(C
    2CCC3)S(=O)(=O)c5ccc4c(SC(=O)N4)c5    		 (1S,6R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-10-[(2-oxo-2,3-dihydro-1,3-benzothiazol-6-yl)sulfonyl]-3,10-diazabicyclo[4.3.1]decan-2-one
    25629
    JFL
    CHEMBL5205742    		 7 C32 H32 F N3 O4 InChI=1S/C32H32FN3O4/c1-1
    7-11-21(33)12-18(2)28(17)
    39-26-10-9-20(32(3,4)38)1
    3-22(26)24-16-36(5)31(37)
    23-14-27(40-29(23)24)25-1
    5-34-30(35-25)19-7-6-8-19
    /h9-16,19,38H,6-8H2,1-5H3
    ,(H,34,35);
    IIHWPMZRWLVJKK-UHFFFAOYSA-N    		 CN1C=C(c2oc(cc2C1=O)c3[nH]c(nc3)C4CCC4)c
    5cc(ccc5Oc6c(C)cc(F)cc6C)C(C)(C)O; Cc1cc
    (cc(c1Oc2ccc(cc2C3=CN(C(=O)c4c3oc(c4)c5c
    nc([nH]5)C6CCC6)C)C(C)(C)O)C)F    		 2-(2-cyclobutyl-1~{H}-imidazol-5-yl)-7-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-5-methyl-furo[3,2-c]pyridin-4-one
    25630
    JFM
    ZINC000000093607    		 10 C9 H13 N O2 S InChI=1S/C9H13NO2S/c1-13(
    11,12)10-8-7-9-5-3-2-4-6-
    9/h2-6,10H,7-8H2,1H3;
    JGDDFCYMSLNOGJ-UHFFFAOYSA-N    		 CS(=O)(=O)NCCc1ccccc1; c1cccc(CCNS(C)(=O
    )=O)c1; C[S](=O)(=O)NCCc1ccccc1    		 N-(2-phenylethyl)methanesulfonamide
    25631
    JFN
    ZINC000004862149    		 19 C4 H11 N O InChI=1S/C4H11NO/c1-4(5)3
    -6-2/h4H,3,5H2,1-2H3/t4-/
    m1/s1;
    NXMXETCTWNXSFG-SCSAIBSYSA-N    		 CC(COC)N; COC[C@@H](C)N; COC[CH](C)N; C[
    C@H](COC)N; COCC(C)N    		 (2R)-1-methoxypropan-2-amine;
    jeffamine
    25632
    JFO    		 4 C17 H14 Cl N5 O InChI=1S/C17H14ClN5O/c1-9
    -14-15(19)21-12-7-8-13(24
    -2)22-17(12)23(14)16(20-9
    )10-5-3-4-6-11(10)18/h3-8
    H,1-2H3,(H2,19,21);
    VZYHJJOJTOWJSO-UHFFFAOYSA-N    		 COc1ccc2nc(N)c3n(c2n1)c(nc3C)c4ccccc4Cl;
    Cc1c2c(nc3ccc(nc3n2c(n1)c4ccccc4Cl)OC)N
    ; Clc1ccccc1c1nc(C)c2c(N)nc3ccc(OC)nc3n2
    1    		 (10R)-9-(2-chlorophenyl)-2-methoxy-7-methylimidazo[1,5-a]pyrido[3,2-e]pyrazin-6-amine
    25633
    JFP
    CHEMBL4096653
    ZINC000000069044    		 10 C7 H10 N2 O S InChI=1S/C7H10N2OS/c1-3-6
    (10)9-7-8-5(2)4-11-7/h4H,
    3H2,1-2H3,(H,8,9,10);
    AIOZNYOAFODHNA-UHFFFAOYSA-N    		 CCC(=O)Nc1scc(C)n1; CCC(=O)Nc1nc(cs1)C N-(4-methyl-1,3-thiazol-2-yl)propanamide
    25634
    JFQ    		 9 C9 H21 N3 InChI=1S/C9H21N3/c10-6-1-
    7-12-9-4-2-8(11)3-5-9/h8-
    9,12H,1-7,10-11H2/t8-,9-;
    QIMPCSMJRMPRJC-KYZUINATSA-N    		 C1CC(CCC1N)NCCCN; NCCCN[C@@H]1CC[C@@H](N
    )CC1; NCCCN[CH]1CC[CH](N)CC1; N(CCCN)C1C
    CC(N)CC1    		 trans-N-(3-aminopropyl)cyclohexane-1,4-diamine
    25635
    JFR
    CHEMBL5206088    		 7 C33 H34 F N3 O4 InChI=1S/C33H34FN3O4/c1-1
    8-12-22(34)13-19(2)29(18)
    40-27-11-10-21(33(3,4)39)
    14-23(27)25-17-37(5)32(38
    )24-15-28(41-30(24)25)26-
    16-35-31(36-26)20-8-6-7-9
    -20/h10-17,20,39H,6-9H2,1
    -5H3,(H,35,36);
    QSRRNUBIKNVQHO-UHFFFAOYSA-N    		 CN1C=C(c2oc(cc2C1=O)c3[nH]c(nc3)C4CCCC4)
    c5cc(ccc5Oc6c(C)cc(F)cc6C)C(C)(C)O; Cc1c
    c(cc(c1Oc2ccc(cc2C3=CN(C(=O)c4c3oc(c4)c5
    cnc([nH]5)C6CCCC6)C)C(C)(C)O)C)F    		 2-(2-cyclopentyl-1~{H}-imidazol-5-yl)-7-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-5-methyl-furo[3,2-c]pyridin-4-one
    25636
    JFS
    ZINC000000168836    		 15 C14 H12 N2 O InChI=1S/C14H12N2O/c17-9-
    11-5-7-12(8-6-11)16-10-15
    -13-3-1-2-4-14(13)16/h1-8
    ,10,17H,9H2;
    IRZKUEWQJPIBJF-UHFFFAOYSA-N    		 c1(ccc(CO)cc1)n3c2ccccc2nc3; OCc1ccc(cc1
    )n2cnc3ccccc23; c1ccc2c(c1)ncn2c3ccc(cc3
    )CO    		 [4-(1H-benzimidazol-1-yl)phenyl]methanol
    25637
    JFT
    CHEMBL4434680    		 2 C18 H13 Cl N6 InChI=1S/C18H13ClN6/c19-1
    5-10-25(9-11-2-1-5-22-8-1
    1)16-6-12(3-4-13(15)16)17
    -14(7-20)18(21)24-23-17/h
    1-6,8,10H,9H2,(H3,21,23,2
    4);
    AJLPROLDTQRMOM-UHFFFAOYSA-N    		 c1cc(cnc1)Cn2cc(c3c2cc(cc3)c4c(c(n[nH]4)
    N)C#N)Cl; Nc1n[nH]c(c2ccc3c(Cl)cn(Cc4ccc
    nc4)c3c2)c1C#N    		 3-azanyl-5-[3-chloranyl-1-(pyridin-3-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
    25638
    JFU    		 8 C23 H23 F2 N5 O3 S InChI=1S/C23H23F2N5O3S/c1
    -3-30-18-6-5-17(27-34(32,
    33)19-7-4-14(24)12-16(19)
    25)22-21(18)15(23(30)31)1
    3-20(26-22)29-10-8-28(2)9
    -11-29/h4-7,12-13,27H,3,8
    -11H2,1-2H3;
    ZZUDTFPBUNVHFP-UHFFFAOYSA-N    		 CCN1c2ccc(c3c2c(cc(n3)N4CCN(CC4)C)C1=O)N
    S(=O)(=O)c5ccc(cc5F)F; CCN1C(=O)c2cc(nc3
    c(N[S](=O)(=O)c4ccc(F)cc4F)ccc1c23)N5CCN
    (C)CC5    		 ~{N}-[2-ethyl-6-(4-methylpiperazin-1-yl)-3-oxidanylidene-2,7-diazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),4,6,8,10-pentaen-9-yl]-2,4-bis(fluoranyl)benzenesulfonamide
    25639
    JFV
    ZINC000000168899    		 2 C14 H13 N O3 InChI=1S/C14H13NO3/c1-17-
    14(16)12-4-2-3-5-13(12)18
    -11-8-6-10(15)7-9-11/h2-9
    H,15H2,1H3;
    FXHKMQZPYDWTCS-UHFFFAOYSA-N    		 COC(=O)c1ccccc1Oc2ccc(N)cc2; c2(Oc1ccc(c
    c1)N)c(C(OC)=O)cccc2; COC(=O)c1ccccc1Oc2
    ccc(cc2)N    		 methyl 2-(4-aminophenoxy)benzoate
    25640
    JFW    		 4 C17 H16 N4 O S2 InChI=1S/C17H16N4OS2/c1-9
    -6-18-13(10(2)15(9)22-3)7
    -23-17-20-11-4-5-12-16(14
    (11)21-17)24-8-19-12/h4-6
    ,8H,7H2,1-3H3,(H,20,21);
    LPMHHSWQQOYDFY-UHFFFAOYSA-N    		 COc1c(C)cnc(CSc2[nH]c3c4scnc4ccc3n2)c1C;
    Cc1c(OC)c(C)cnc1CSc1nc2ccc3ncsc3c2[NH]1
    ; Cc1cnc(c(c1OC)C)CSc2[nH]c3c(n2)ccc4c3s
    cn4    		 7-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-8H-imidazo[4,5-g][1,3]benzothiazole
    25641
    JFX
    CHEMBL5181555    		 1 C12 H16 F N3 O2 S InChI=1S/C12H16FN3O2S/c1-
    9-11-8-10(4-5-12(11)15-14
    -9)16-19(17,18)7-3-2-6-13
    /h4-5,8,16H,2-3,6-7H2,1H3
    ,(H,14,15);
    AHVAAGWAEHSRBU-UHFFFAOYSA-N    		 Cc1n[nH]c2ccc(N[S](=O)(=O)CCCCF)cc12; Cc
    1c2cc(ccc2[nH]n1)NS(=O)(=O)CCCCF; Cc2c1c
    (ccc(c1)NS(CCCCF)(=O)=O)nn2    		 4-fluoro-N-(3-methyl-1H-indazol-5-yl)butane-1-sulfonamide
    25642
    JFY
    ZINC000000029515    		 1 C11 H17 N O2 S InChI=1S/C11H17NO2S/c1-4-
    9(2)10-5-7-11(8-6-10)12-1
    5(3,13)14/h5-9,12H,4H2,1-
    3H3/t9-/m0/s1;
    VJWRIEFAIWFTHG-VIFPVBQESA-N    		 CC[CH](C)c1ccc(N[S](C)(=O)=O)cc1; c1c(C(
    CC)C)ccc(c1)NS(C)(=O)=O; CCC(C)c1ccc(cc1
    )NS(=O)(=O)C; CC[C@H](C)c1ccc(N[S](C)(=O
    )=O)cc1; CC[C@H](C)c1ccc(cc1)NS(=O)(=O)C    		 N-{4-[(2S)-butan-2-yl]phenyl}methanesulfonamide
    25643
    JFZ
    CHEMBL4877910
    ZINC000005752331    		 12 C12 H15 N O7 InChI=1S/C12H15NO7/c1-6-9
    (14)10(15)11(16)12(19-6)2
    0-8-4-2-7(3-5-8)13(17)18/
    h2-6,9-12,14-16H,1H3/t6-,
    9+,10+,11-,12-/m0/s1;
    YILIDCGSXCGACV-SQKFTNEHSA-N    		 CC1C(C(C(C(O1)Oc2ccc(cc2)[N+](=O)[O-])O)
    O)O; C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1
    )Oc2ccc(cc2)[N+](=O)[O-])O)O)O; C[CH]1O[
    CH](Oc2ccc(cc2)[N+]([O-])=O)[CH](O)[CH](
    O)[CH]1O; C[C@@H]1O[C@@H](Oc2ccc(cc2)[N+
    ]([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O    		 4-nitrophenyl 6-deoxy-alpha-L-galactopyranoside;
    4-nitrophenyl-alpha-L-fucose;
    4-nitrophenyl 6-deoxy-alpha-L-galactoside;
    4-nitrophenyl 6-deoxy-L-galactoside;
    4-nitrophenyl 6-deoxy-galactoside
    25644
    JG0    		 2 C29 H48 N12 O5 InChI=1S/C29H48N12O5/c30-
    11-3-1-8-20-25(44)35-12-4
    -2-9-21(41-29(33)34)26(45
    )38-17-24(43)37-16-19-7-5
    -6-18(14-19)15-23(42)39-2
    2(27(46)40-20)10-13-36-28
    (31)32/h5-7,14,20-22H,1-4
    ,8-13,15-17,30H2,(H,35,44
    )(H,37,43)(H,38,45)(H,39,
    42)(H,40,46)(H4,31,32,36)
    (H4,33,34,41)/t20-,21+,22
    -/m0/s1;
    BLTNNRHGYHMJIZ-BDTNDASRSA-N    		 c1cc2cc(c1)CNC(=O)CNC(=O)C(CCCCNC(=O)C(N
    C(=O)C(NC(=O)C2)CCNC(=N)N)CCCCN)NC(=N)N;
    NCCCC[CH]1NC(=O)[CH](CCNC(N)=N)NC(=O)Cc
    2cccc(CNC(=O)CNC(=O)[CH](CCCCNC1=O)NC(N)
    =N)c2; [H]/N=C(/N)\NCC[C@H]1C(=O)N[C@H](
    C(=O)NCCCC[C@H](C(=O)NCC(=O)NCc2cccc(c2)
    CC(=O)N1)N/C(=N/[H])/N)CCCCN; NCCCC[C@@H
    ]1NC(=O)[C@H](CCNC(N)=N)NC(=O)Cc2cccc(CN
    C(=O)CNC(=O)[C@@H](CCCCNC1=O)NC(N)=N)c2    		 1-[(8R,15S,18S)-15-(4-azanylbutyl)-18-(2-carbamimidamidoethyl)-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
    25645
    JG1
    CHEMBL178398
    ZINC000028130119    		 2 C20 H21 N3 O2 InChI=1S/C20H21N3O2/c24-1
    8(14-7-2-1-4-10-16-11-5-3
    -6-12-16)20-23-22-19(25-2
    0)17-13-8-9-15-21-17/h3,5
    -6,8-9,11-13,15H,1-2,4,7,
    10,14H2;
    BYQFWIOGPFHXFV-UHFFFAOYSA-N    		 c1ccc(cc1)CCCCCCC(=O)c2nnc(o2)c3ccccn3;
    O=C(CCCCCCc1ccccc1)c2oc(nn2)c3ccccn3; O=
    C(c1nnc(o1)c2ncccc2)CCCCCCc3ccccc3    		 7-phenyl-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]heptan-1-one
    25646
    JG2
    ZINC000098209045    		 2 C20 H23 N3 O3 InChI=1S/C20H23N3O3/c24-2
    0(25,14-8-2-1-4-10-16-11-
    5-3-6-12-16)19-23-22-18(2
    6-19)17-13-7-9-15-21-17/h
    3,5-7,9,11-13,15,24-25H,1
    -2,4,8,10,14H2;
    KSJFCWCEVWDLIS-UHFFFAOYSA-N    		 OC(O)(CCCCCCc1ccccc1)c2oc(nn2)c3ccccn3;
    c1ccc(cc1)CCCCCCC(c2nnc(o2)c3ccccn3)(O)O
    ; n3c(c1nnc(o1)C(O)(O)CCCCCCc2ccccc2)ccc
    c3    		 7-phenyl-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]heptane-1,1-diol;
    7-phenyl-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]heptan-1-one, bound form
    25647
    JG3
    ZINC000098209046    		 0 C15 H22 N2 O3 InChI=1S/C15H22N2O3/c16-1
    2(9-11-5-2-1-3-6-11)14(18
    )10-17-8-4-7-13(17)15(19)
    20/h1-3,5-6,12-14,18H,4,7
    -10,16H2,(H,19,20)/t12-,1
    3-,14-/m0/s1;
    NKKTYSQFSAXDJG-IHRRRGAJSA-N    		 N[C@@H](Cc1ccccc1)[C@@H](O)CN2CCC[C@H]2C
    (O)=O; N[CH](Cc1ccccc1)[CH](O)CN2CCC[CH]
    2C(O)=O; O=C(O)C2N(CC(O)C(N)Cc1ccccc1)CC
    C2; c1ccc(cc1)CC(C(CN2CCCC2C(=O)O)O)N; c
    1ccc(cc1)C[C@@H]([C@H](C[N@]2CCC[C@H]2C(
    =O)O)O)N    		 1-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-L-proline
    25648
    JG4
    ZINC000000389924    		 5 C7 H6 N2 S InChI=1S/C7H6N2S/c1-2-6(1
    0-5-1)7-8-3-4-9-7/h1-5H,(
    H,8,9);
    UZLSJAUHCCPJMC-UHFFFAOYSA-N    		 c2cc(c1nccn1)sc2; c1cc(sc1)c2[nH]ccn2; [
    nH]1ccnc1c2sccc2    		 2-(thiophen-2-yl)-1H-imidazole
    25649
    JG5    		 2 C51 H89 N11 O19 S InChI=1S/C51H89N11O19S/c1
    -38(63)52-26-16-15-18-39(
    49(70)71)56-47(68)36-80-3
    3-32-79-30-28-54-44(65)24
    -22-40(50(72)73)55-45(66)
    25-23-41(51(74)75)57-48(6
    9)37-81-34-31-78-29-27-53
    -43(64)21-17-35-82(76,77)
    60-46(67)20-14-12-10-8-6-
    4-2-3-5-7-9-11-13-19-42-5
    8-61-62-59-42/h39-41H,2-3
    7H2,1H3,(H,52,63)(H,53,64
    )(H,54,65)(H,55,66)(H,56,
    68)(H,57,69)(H,60,67)(H,7
    0,71)(H,72,73)(H,74,75)(H
    ,58,59,61,62)/t39-,40+,41
    -/m0/s1;
    FKEQBELVDINLPJ-HMVVSKLPSA-N    		 CC(=O)NCCCC[C@@H](C(=O)O)NC(=O)COCCOCCNC
    (=O)CC[C@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O
    )NC(=O)COCCOCCNC(=O)CCCS(=O)(=O)NC(=O)CC
    CCCCCCCCCCCCCc1n[nH]nn1; CC(=O)NCCCC[CH]
    (NC(=O)COCCOCCNC(=O)CC[CH](NC(=O)CC[CH](
    NC(=O)COCCOCCNC(=O)CCC[S](=O)(=O)NC(=O)C
    CCCCCCCCCCCCCCc1n[nH]nn1)C(O)=O)C(O)=O)C
    (O)=O; CC(=O)NCCCCC(C(=O)O)NC(=O)COCCOCC
    NC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)
    COCCOCCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCC
    CCCCCCc1n[nH]nn1; CC(=O)NCCCC[C@H](NC(=O
    )COCCOCCNC(=O)CC[C@@H](NC(=O)CC[C@H](NC(
    =O)COCCOCCNC(=O)CCC[S](=O)(=O)NC(=O)CCCC
    CCCCCCCCCCCc1n[nH]nn1)C(O)=O)C(O)=O)C(O)
    =O    		 Somapacitan;
    (2S)-6-acetamido-2-[[2-[2-[2-[[4-carboxy-4-[[(4S)-4-carboxy-4-[[2-[2-[2-[4-[16-(1H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid
    25650
    JG6    		 4 C13 H19 N6 O6 P InChI=1S/C13H19N6O6P/c14-
    13-16-11-10(12(22)17-13)1
    5-6-19(11)7-3-8(5-20)18(4
    -7)9(21)1-2-26(23,24)25/h
    6-8,20H,1-5H2,(H2,23,24,2
    5)(H3,14,16,17,22)/t7-,8+
    /m1/s1;
    BDQWSUFOTXTHGI-SFYZADRCSA-N    		 NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](CO)N(C3)
    C(=O)CC[P](O)(O)=O; O=C(CCP(=O)(O)O)N1CC
    (CC1CO)n1cnc2c1N=C(N)NC2=O; c1nc2c(n1C3C
    C(N(C3)C(=O)CCP(=O)(O)O)CO)N=C(NC2=O)N;
    NC1=Nc2n(cnc2C(=O)N1)[C@@H]3C[C@@H](CO)N
    (C3)C(=O)CC[P](O)(O)=O; c1nc2c(n1[C@@H]3
    C[C@H](N(C3)C(=O)CCP(=O)(O)O)CO)N=C(NC2=
    O)N    		 {3-[(2S,4R)-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl}phosphonic acid
    25651
    JG7    		 2 C26 H33 Cl F3 N5 O4 S InChI=1S/C26H33ClF3N5O4S/
    c1-2-33-9-11-34(12-10-33)
    17-3-4-21(19(27)13-17)40(
    38,39)18-14-20(22(36)32-2
    4(16-31)5-6-24)35(15-18)2
    3(37)25(7-8-25)26(28,29)3
    0/h3-4,13,16,18,20,31H,2,
    5-12,14-15H2,1H3,(H,32,36
    )/b31-16+/t18-,20+/m1/s1;
    XSYZXEOMVXQXMI-DJQPUNJJSA-N    		 CCN1CCN(CC1)c2ccc(c(Cl)c2)[S](=O)(=O)[CH
    ]3C[CH](N(C3)C(=O)C4(CC4)C(F)(F)F)C(=O)N
    C5(CC5)C=N; CCN1CCN(CC1)c2ccc(c(c2)Cl)S(
    =O)(=O)C3CC(N(C3)C(=O)C4(CC4)C(F)(F)F)C(
    =O)NC5(CC5)C=N; [H]/N=C/C1(CC1)NC(=O)[C@
    @H]2C[C@H](CN2C(=O)C3(CC3)C(F)(F)F)S(=O)
    (=O)c4ccc(cc4Cl)N5CCN(CC5)CC; CCN1CCN(CC
    1)c2ccc(c(Cl)c2)[S](=O)(=O)[C@@H]3C[C@H]
    (N(C3)C(=O)C4(CC4)C(F)(F)F)C(=O)NC5(CC5)
    C=N; FC(F)(F)C5(C(=O)N2C(C(=O)NC1(C=[N@H
    ])CC1)CC(C2)S(=O)(=O)c4ccc(N3CCN(CC)CC3)
    cc4Cl)CC5    		 (2S,4R)-4-[2-chloranyl-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(trifluoromethyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide
    25652
    JG8
    CHEMBL1491070
    ZINC000008578948    		 4 C10 H6 N2 O2 InChI=1S/C10H6N2O2/c13-10
    -9-8(11-5-12-10)6-3-1-2-4
    -7(6)14-9/h1-5H,(H,11,12,
    13);
    PCCWPSFTRGJXEF-UHFFFAOYSA-N    		 c1ccc2c(c1)c3c(o2)C(=O)NC=N3; O=C1NC=Nc2
    c1oc3ccccc23    		 BENZOFURO[3,2-D]PYRIMIDIN-4(3H)-ONE
    25653
    JG9    		 4 C22 H24 N4 InChI=1S/C22H24N4/c1-15-1
    6(2)26-17(3)18(11-13-22(2
    6)23-15)10-12-21-24-20(14
    -25(21)4)19-8-6-5-7-9-19/
    h5-9,11,13-14H,10,12H2,1-
    4H3;
    RVLJIWHZBHOJLA-UHFFFAOYSA-N    		 Cn1cc(nc1CCc2ccc3nc(C)c(C)n3c2C)c4ccccc4
    ; Cc1c(n2c(c(ccc2n1)CCc3nc(cn3C)c4ccccc4
    )C)C; Cn1cc(nc1CCc1ccc2nc(C)c(C)n2c1C)c1
    ccccc1    		 (4R)-2,3,5-trimethyl-6-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]imidazo[1,2-a]pyridine
    25654
    JGA
    ZINC000001452383    		 6 C7 H11 N3 O2 InChI=1S/C7H11N3O2/c1-3-8
    -7(11)9-6-4-5(2)12-10-6/h
    4H,3H2,1-2H3,(H2,8,9,10,1
    1);
    OLTOJZGRSVNYRB-UHFFFAOYSA-N    		 CCNC(=O)Nc1cc(on1)C; CCNC(=O)Nc1noc(c1)C
    ; CCNC(=O)Nc1cc(C)on1    		 N-ethyl-N'-(5-methyl-1,2-oxazol-3-yl)urea
    25655
    JGB
    CHEMBL296407
    ZINC000000015333    		 1 C10 H8 N2 O3 InChI=1S/C10H8N2O3/c11-5-
    7(10(12)15)3-6-1-2-8(13)9
    (14)4-6/h1-4,13-14H,(H2,1
    2,15)/b7-3+;
    USOXQZNJFMKTKJ-XVNBXDOJSA-N    		 NC(=O)/C(=C/c1ccc(O)c(O)c1)C#N; NC(=O)C(
    =Cc1ccc(O)c(O)c1)C#N; c1cc(c(cc1C=C(C#N)
    C(=O)N)O)O; c1cc(c(cc1/C=C(\C#N)/C(=O)N)
    O)O    		 (~{E})-3-[3,4-bis(oxidanyl)phenyl]-2-cyano-prop-2-enamide
    25656
    JGC    		 5 C17 H23 N4 O9 P InChI=1S/C17H23N4O9P/c1-7
    -3-9-10(4-8(7)2)21(15-13(
    18-9)16(25)20-17(26)19-15
    )5-11(22)14(24)12(23)6-30
    -31(27,28)29/h3-4,11-14,1
    8,22-24H,5-6H2,1-2H3,(H,2
    0,25,26)(H2,27,28,29)/t11
    -,12+,13+,14-/m0/s1;
    JNFNEOXSUODPSY-DGAVXFQQSA-N    		 Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3N2)CC(C(
    C(COP(=O)(O)O)O)O)O; Cc1cc2c(cc1C)N(C3=N
    C(=O)NC(=O)[C@@H]3N2)C[C@@H]([C@@H]([C@@
    H](COP(=O)(O)O)O)O)O; Cc1cc2N[CH]3C(=O)N
    C(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O
    )(O)=O)c2cc1C; Cc1cc2N[C@H]3C(=O)NC(=O)N
    =C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O
    )=O)c2cc1C    		 Flavin mononucleotide (semi-quinone intermediate);
    [(2R,3S,4S)-5-[(4aR)-7,8-dimethyl-2,4-bis(oxidanylidene)-4a,5-dihydrobenzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate
    25657
    JGD
    CHEMBL3561645
    ZINC000019075763    		 4 C7 H10 N2 InChI=1S/C7H10N2/c1-9(2)7
    -3-5-8-6-4-7/h3-6H,1-2H3;
    VHYFNPMBLIVWCW-UHFFFAOYSA-N    		 CN(C)c1ccncc1; CN(c1ccncc1)C N,N-dimethylpyridin-4-amine
    25658
    JGE
    CHEMBL372052
    ZINC000000002272    		 3 C16 H14 O3 InChI=1S/C16H14O3/c1-11(1
    6(18)19)13-8-5-9-14(10-13
    )15(17)12-6-3-2-4-7-12/h2
    -11H,1H3,(H,18,19)/t11-/m
    1/s1;
    DKYWVDODHFEZIM-LLVKDONJSA-N    		 C[C@H](c1cccc(c1)C(=O)c2ccccc2)C(=O)O; C
    [CH](C(O)=O)c1cccc(c1)C(=O)c2ccccc2; CC(
    c1cccc(c1)C(=O)c2ccccc2)C(=O)O; C[C@@H](
    C(O)=O)c1cccc(c1)C(=O)c2ccccc2    		 (R)-Ketoprofen
    25659
    JGF
    CHEMBL5173301    		 1 C29 H26 F2 N4 O5 S InChI=1S/C29H26F2N4O5S/c1
    -3-41(37,38)34-18-8-10-24
    (39-25-9-7-17(30)11-22(25
    )31)19(12-18)21-15-35(2)2
    9(36)20-13-26(40-27(20)21
    )23-14-32-28(33-23)16-5-4
    -6-16/h7-16,34H,3-6H2,1-2
    H3,(H,32,33);
    JYMKZGYVLHFTMM-UHFFFAOYSA-N    		 CC[S](=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(c1)C
    3=CN(C)C(=O)c4cc(oc34)c5[nH]c(nc5)C6CCC6
    ; CCS(=O)(=O)Nc1ccc(c(c1)C2=CN(C(=O)c3c2
    oc(c3)c4cnc([nH]4)C5CCC5)C)Oc6ccc(cc6F)F    		 ~{N}-[4-[2,4-bis(fluoranyl)phenoxy]-3-[2-(2-cyclobutyl-1~{H}-imidazol-5-yl)-5-methyl-4-oxidanylidene-furo[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide
    25660
    JGG
    CHEMBL1341300
    ZINC000000158077    		 7 C13 H15 N3 O2 InChI=1S/C13H15N3O2/c14-9
    -11-1-3-12(4-2-11)10-15-1
    3(17)16-5-7-18-8-6-16/h1-
    4H,5-8,10H2,(H,15,17);
    ZXWAHHRBFVCEAR-UHFFFAOYSA-N    		 C2CN(C(NCc1ccc(C#N)cc1)=O)CCO2; O=C(NCc1
    ccc(cc1)C#N)N2CCOCC2; c1cc(ccc1CNC(=O)N2
    CCOCC2)C#N    		 N-[(4-cyanophenyl)methyl]morpholine-4-carboxamide
    25661
    JGH    		 2 Ce H2 O78 P2 W22 InChI=1S/Ce.2HO4P.22H2O.4
    8O.22W/c;2*1-5(2,3)4;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;/h;2*5H;22*1H
    2;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;/q;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;22*+
    1/p-22;
    HKCWKIBJPUVJDO-UHFFFAOYSA-A    		 [O][W]1234O[Ce]56789(O[W]%10%11(O1)(O2P1
    2O%12%13[W]%14%15(O5)(O[W]5%16(O6)(O11[W
    ]6(O%10)(O5)(O[W]5%10(O%11)(O22[W]%11(O3
    )(O5)(O[W]%12(O4)(O%14)(O[W]%133(O%15)(O
    [W]1(O%16)(O6)(O[W]2(O%11)(O%10)(O3)[O])
    [O])[O])[O])[O])[O])[O])[O])[O])[O])O[W]
    123(O[W]45(O7)(O1P16O7%10[W]%11%12(O8)(O
    [W]8%13(O9)(O11[W]9(O4)(O8)(O[W]48(O5)(O
    65[W]6(O2)(O4)(O[W]7(O3)(O%11)(O[W]%102(
    O%12)(O[W]1(O%13)(O9)(O[W]5(O6)(O8)(O2)[
    O])[O])[O])[O])[O])[O])[O])[O])[O])[O])[
    O]; O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
    O.O.O.O.O1[PH]23[O]45[W]678O[W]9%10O[W]1
    %11%12O[W]4%13(O6)O[W]%14%15(O%11)O[W]%1
    6%17%18O[W]5(O7)(O%13)O[W]%19%20(O[W]%21
    (O9)(O8)O[W]%22(O%19)(O[W](O%14)(O%16)(O
    [Ce]%23%24%25(O%10)(O[W]%26%27O[W]%28%29
    (O[PH]%30%31[O]%32%33[W]%34%35(O%26)O[W]
    %36%37(O%27)O[W]%38%39%40O[W]%32%41(O%34
    )O[W]%33(O%28)(O%35)O[W]%42%43(O%29)O[W]
    %44(O%41)(O%38)O[W](O%42)(O[W](O%36)(O%3
    9)(O%23)[O]%30%37%40)(O%24)[O]%31%43%44)
    O%25)(O%12)O%22)[O]2%15%17)[O]3%20%21)O%
    18    		 1:2 Ce-substituted Keggin
    25662
    JGI    		 4 C22 H21 N5 O3 InChI=1S/C22H21N5O3/c1-26
    -19(18(14-23-26)22(30)27-
    11-6-12-27)21(29)25-17-10
    -5-7-15(13-17)20(28)24-16
    -8-3-2-4-9-16/h2-5,7-10,1
    3-14H,6,11-12H2,1H3,(H,24
    ,28)(H,25,29);
    ORIOARJXMHWHKG-UHFFFAOYSA-N    		 Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3cccc(c3)C(=
    O)Nc4ccccc4; O=C(c1cnn(C)c1C(=O)Nc1cc(cc
    c1)C(=O)Nc1ccccc1)N1CCC1; Cn1c(c(cn1)C(=
    O)N2CCC2)C(=O)Nc3cccc(c3)C(=O)Nc4ccccc4    		 4-(azetidine-1-carbonyl)-1-methyl-N-[3-(phenylcarbamoyl)phenyl]-1H-pyrazole-5-carboxamide
    25663
    JGJ
    ZINC000000361814    		 3 C11 H15 N O2 InChI=1S/C11H15NO2/c1-9(1
    2-11(13)8-14-2)10-6-4-3-5
    -7-10/h3-7,9H,8H2,1-2H3,(
    H,12,13)/t9-/m1/s1;
    LJEDIKNIRTZHGK-SECBINFHSA-N    		 C[C@H](c1ccccc1)NC(=O)COC; COCC(=O)N[C@H
    ](C)c1ccccc1; C(NC(C)c1ccccc1)(=O)COC; C
    C(c1ccccc1)NC(=O)COC; COCC(=O)N[CH](C)c1
    ccccc1    		 2-methoxy-N-[(1R)-1-phenylethyl]acetamide
    25664
    JGK    		 5 C25 H23 N3 O5 InChI=1S/C25H23N3O5/c1-4-
    31-21-8-7-16(14(2)29)13-2
    0(21)17-10-18(23-15(3)33-
    28-24(23)26)12-19(11-17)2
    7-25(30)22-6-5-9-32-22/h5
    -13H,4H2,1-3H3,(H2,26,28)
    (H,27,30);
    QBKCNTCHKRMYPR-UHFFFAOYSA-N    		 CCOc1ccc(cc1c2cc(NC(=O)c3occc3)cc(c2)c4c
    (C)onc4N)C(C)=O; CCOc1ccc(cc1c2cc(cc(c2)
    NC(=O)c3ccco3)c4c(onc4N)C)C(=O)C    		 ~{N}-[3-(3-azanyl-5-methyl-1,2-oxazol-4-yl)-5-(5-ethanoyl-2-ethoxy-phenyl)phenyl]furan-2-carboxamide
    25665
    JGL
    CHEMBL5209398    		 2 C25 H20 F2 N4 O5 S InChI=1S/C25H20F2N4O5S/c1
    -3-37(33,34)30-15-5-7-21(
    35-22-6-4-14(26)8-19(22)2
    7)16(9-15)18-12-31(2)25(3
    2)17-10-23(36-24(17)18)20
    -11-28-13-29-20/h4-13,30H
    ,3H2,1-2H3,(H,28,29);
    BWALAYQEQUFOGH-UHFFFAOYSA-N    		 CC[S](=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(c1)C
    3=CN(C)C(=O)c4cc(oc34)c5[nH]cnc5; CCS(=O
    )(=O)Nc1ccc(c(c1)C2=CN(C(=O)c3c2oc(c3)c4
    cnc[nH]4)C)Oc5ccc(cc5F)F    		 ~{N}-[4-[2,4-bis(fluoranyl)phenoxy]-3-[2-(1~{H}-imidazol-5-yl)-5-methyl-4-oxidanylidene-furo[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide
    25666
    JGM
    ZINC000000394739    		 2 C11 H15 N3 O3 InChI=1S/C11H15N3O3/c1-7(
    15)13-10(11(17)14-12)6-8-
    2-4-9(16)5-3-8/h2-5,10,16
    H,6,12H2,1H3,(H,13,15)(H,
    14,17)/t10-/m0/s1;
    CRZZRSWETKBGET-JTQLQIEISA-N    		 CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)NN; CC(=
    O)N[CH](Cc1ccc(O)cc1)C(=O)NN; CC(=O)N[C@
    @H](Cc1ccc(O)cc1)C(=O)NN; c1(ccc(CC(NC(C
    )=O)C(=O)NN)cc1)O; CC(=O)NC(Cc1ccc(cc1)O
    )C(=O)NN    		 {N}-[(2~{S})-1-diazanyl-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]ethanamide
    25667
    JGN
    CHEMBL4634827    		 2 C18 H26 N2 O2 InChI=1S/C18H26N2O2/c1-12
    -8-13(2)18-16(4-6-19-18)1
    7(12)10-20-7-5-15(22-3)9-
    14(20)11-21/h4,6,8,14-15,
    19,21H,5,7,9-11H2,1-3H3/t
    14-,15-/m0/s1;
    MBNDMTBONUNJAQ-GJZGRUSLSA-N    		 Cc1cc(c2c(c1CN3CC[C@@H](C[C@H]3CO)OC)cc[
    nH]2)C; CO[CH]1CCN(Cc2c(C)cc(C)c3[nH]ccc
    23)[CH](CO)C1; Cc1cc(c2c(c1CN3CCC(CC3CO)
    OC)cc[nH]2)C; CO[C@H]1CCN(Cc2c(C)cc(C)c3
    [nH]ccc23)[C@H](CO)C1    		 [(2~{S},4~{S})-1-[(5,7-dimethyl-1~{H}-indol-4-yl)methyl]-4-methoxy-piperidin-2-yl]methanol
    25668
    JGO    		 0 C7 H15 N3 O3 InChI=1S/C7H15N3O3/c8-4(6
    (10)11)2-1-3-5(9)7(12)13/
    h4-5H,1-3,8-9H2,(H2,10,11
    )(H,12,13)/t4-,5+/m1/s1;
    FNJZWXAALSPDGJ-UHNVWZDZSA-N    		 C(CC(C(=O)N)N)CC(C(=O)O)N; N[C@H](CCC[C@
    H](N)C(O)=O)C(N)=O; C(C[C@H](C(=O)N)N)C[
    C@@H](C(=O)O)N; N[CH](CCC[CH](N)C(O)=O)C
    (N)=O    		 meso-2,6-diaminopimelic acid NH2;
    (2S,6R)-2,6,7-tris(azanyl)-7-oxidanylidene-heptanoic acid;
    (2S,6R)-2,6,7-triamino-7-oxoheptanoic acid
    25669
    JGP
    CHEMBL2203921
    ZINC000000035394    		 4 C14 H17 N O3 InChI=1S/C14H17NO3/c16-14
    (15-7-3-1-2-4-8-15)11-5-6
    -12-13(9-11)18-10-17-12/h
    5-6,9H,1-4,7-8,10H2;
    ABPXISKFLMGPJG-UHFFFAOYSA-N    		 C1N(CCCCC1)C(c3ccc2OCOc2c3)=O; O=C(N1CCC
    CCC1)c2ccc3OCOc3c2; c1cc2c(cc1C(=O)N3CCC
    CCC3)OCO2    		 (azepan-1-yl)(2H-1,3-benzodioxol-5-yl)methanone
    25670
    JGQ
    CHEMBL4594448
    DB16200
    ZINC000223246892    		 2 C25 H30 N2 O4 InChI=1S/C25H30N2O4/c1-4-
    31-19-10-12-27(22(14-19)1
    7-5-7-18(8-6-17)25(28)29)
    15-21-20-9-11-26-24(20)16
    (2)13-23(21)30-3/h5-9,11,
    13,19,22,26H,4,10,12,14-1
    5H2,1-3H3,(H,28,29)/t19-,
    22-/m0/s1;
    RENRQMCACQEWFC-UGKGYDQZSA-N    		 CCO[CH]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[CH
    ](C1)c4ccc(cc4)C(O)=O; CCOC1CCN(C(C1)c2c
    cc(cc2)C(=O)O)Cc3c4cc[nH]c4c(cc3OC)C; CC
    O[C@H]1CCN([C@@H](C1)c2ccc(cc2)C(=O)O)Cc
    3c4cc[nH]c4c(cc3OC)C; CCO[C@H]1CCN(Cc2c(
    OC)cc(C)c3[nH]ccc23)[C@@H](C1)c4ccc(cc4)
    C(O)=O    		 4-[(2~{S},4~{S})-4-ethoxy-1-[(5-methoxy-7-methyl-1~{H}-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
    25671
    JGR
    CHEMBL5176176    		 6 C34 H35 F N2 O7 S InChI=1S/C34H35FN2O7S/c1-
    7-45(40,41)36-25-8-9-29(4
    3-32-21(4)14-24(35)15-22(
    32)5)26(16-25)28-18-37(6)
    34(39)27-17-30(44-33(27)2
    8)23-12-19(2)31(20(3)13-2
    3)42-11-10-38/h8-9,12-18,
    36,38H,7,10-11H2,1-6H3;
    FMOLFXOGJCZPJG-UHFFFAOYSA-N    		 CCS(=O)(=O)Nc1ccc(c(c1)C2=CN(C(=O)c3c2oc
    (c3)c4cc(c(c(c4)C)OCCO)C)C)Oc5c(cc(cc5C)
    F)C; CC[S](=O)(=O)Nc1ccc(Oc2c(C)cc(F)cc2
    C)c(c1)C3=CN(C)C(=O)c4cc(oc34)c5cc(C)c(O
    CCO)c(C)c5    		 ~{N}-[4-(4-fluoranyl-2,6-dimethyl-phenoxy)-3-[2-[4-(2-hydroxyethyloxy)-3,5-dimethyl-phenyl]-5-methyl-4-oxidanylidene-furo[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide
    25672
    JGS
    ZINC000000151365    		 2 C11 H8 N2 O4 InChI=1S/C11H8N2O4/c14-10
    (9-4-5-12-17-9)13-8-3-1-2
    -7(6-8)11(15)16/h1-6H,(H,
    13,14)(H,15,16);
    QBMMJAQLERTXMD-UHFFFAOYSA-N    		 c1cc(cc(c1)NC(=O)c2ccno2)C(=O)O; OC(=O)c
    1cccc(NC(=O)c2oncc2)c1; c1(oncc1)C(Nc2cc
    (C(O)=O)ccc2)=O    		 3-[(1,2-oxazole-5-carbonyl)amino]benzoic acid
    25673
    JGT
    CHEMBL4636550    		 3 C14 H14 Br N3 InChI=1S/C14H14BrN3/c1-9-
    8-12(15)13(18-14-16-6-7-1
    7-14)11-5-3-2-4-10(9)11/h
    2-5,8H,6-7H2,1H3,(H2,16,1
    7,18);
    UYAOIRISFNRFCT-UHFFFAOYSA-N    		 Cc1cc(Br)c(NC2=NCCN2)c3ccccc13; Cc1cc(c(
    c2c1cccc2)NC3=NCCN3)Br    		 ~{N}-(2-bromanyl-4-methyl-naphthalen-1-yl)-4,5-dihydro-1~{H}-imidazol-2-amine
    25674
    JGU
    CHEMBL5177436    		 2 C33 H31 F2 N O6 InChI=1S/C33H31F2NO6/c1-1
    8-12-20(13-19(2)30(18)40-
    11-10-37)29-16-24-31(42-2
    9)25(17-36(5)32(24)38)23-
    14-21(33(3,4)39)6-8-27(23
    )41-28-9-7-22(34)15-26(28
    )35/h6-9,12-17,37,39H,10-
    11H2,1-5H3;
    MCDGNYQOWDNEJL-UHFFFAOYSA-N    		 CN1C=C(c2oc(cc2C1=O)c3cc(C)c(OCCO)c(C)c3
    )c4cc(ccc4Oc5ccc(F)cc5F)C(C)(C)O; Cc1cc(
    cc(c1OCCO)C)c2cc3c(o2)C(=CN(C3=O)C)c4cc(
    ccc4Oc5ccc(cc5F)F)C(C)(C)O    		 7-[2-[2,4-bis(fluoranyl)phenoxy]-5-(2-oxidanylpropan-2-yl)phenyl]-2-[4-(2-hydroxyethyloxy)-3,5-dimethyl-phenyl]-5-methyl-furo[3,2-c]pyridin-4-one
    25675
    JGV    		 1 C11 H13 N3 O2 S InChI=1S/C11H13N3O2S/c15-
    11(14-3-5-16-6-4-14)8-1-2
    -10-9(7-8)12-13-17-10/h1-
    2,7,12-13H,3-6H2;
    GVBDJDHROSBCGM-UHFFFAOYSA-N    		 c1cc2c(cc1C(=O)N3CCOCC3)NNS2; O=C(N1CCOC
    C1)c2ccc3SNNc3c2; C3N(C(c1ccc2c(c1)NNS2)
    =O)CCOC3    		 (2,3-dihydro-1,2,3-benzothiadiazol-5-yl)(morpholin-4-yl)methanone
    25676
    JGW    		 1 C24 H18 F3 N O2 InChI=1S/C24H18F3NO2/c1-1
    5-22(23(29)20-4-2-3-5-21(
    20)28-15)18-10-6-16(7-11-
    18)14-17-8-12-19(13-9-17)
    30-24(25,26)27/h2-13,22H,
    14H2,1H3/t22-/m0/s1;
    GICIDYUDUAQJFR-QFIPXVFZSA-N    		 CC1=Nc2ccccc2C(=O)[CH]1c3ccc(Cc4ccc(OC(F
    )(F)F)cc4)cc3; CC1=Nc2ccccc2C(=O)[C@@H]1
    c3ccc(Cc4ccc(OC(F)(F)F)cc4)cc3; CC1=Nc2c
    cccc2C(=O)C1c3ccc(cc3)Cc4ccc(cc4)OC(F)(F
    )F    		 2-methyl-3-[4-[[4-(trifluoromethyloxy)phenyl]methyl]phenyl]-3~{H}-quinolin-4-one
    25677
    JGX
    CHEMBL836
    DB00706
    ZINC000001530694    		 3 C20 H28 N2 O5 S InChI=1S/C20H28N2O5S/c1-4
    -26-17-7-5-6-8-18(17)27-1
    2-11-22-15(2)13-16-9-10-1
    9(25-3)20(14-16)28(21,23)
    24/h5-10,14-15,22H,4,11-1
    3H2,1-3H3,(H2,21,23,24)/t
    15-/m1/s1;
    DRHKJLXJIQTDTD-OAHLLOKOSA-N    		 CCOc1ccccc1OCCNC(C)Cc2ccc(c(c2)S(=O)(=O)
    N)OC; CCOc1ccccc1OCCN[C@H](C)Cc2ccc(c(c2
    )S(=O)(=O)N)OC; CCOc1ccccc1OCCN[C@H](C)C
    c2ccc(OC)c(c2)[S](N)(=O)=O; CCOc1ccccc1O
    CCN[CH](C)Cc2ccc(OC)c(c2)[S](N)(=O)=O    		 Tamsulosin
    25678
    JGY
    CHEMBL4975751
    ZINC000001001271    		 3 C10 H15 N3 O2 InChI=1S/C10H15N3O2/c1-13
    -5-4-9(12-13)10(14)11-7-8
    -3-2-6-15-8/h4-5,8H,2-3,6
    -7H2,1H3,(H,11,14)/t8-/m0
    /s1;
    WBAZBPMBDLSPCX-QMMMGPOBSA-N    		 Cn1ccc(n1)C(=O)NCC2CCCO2; Cn1ccc(n1)C(=O
    )NC[CH]2CCCO2; Cn1ccc(n1)C(=O)NC[C@@H]2C
    CCO2; C(C1CCCO1)NC(c2ccn(C)n2)=O    		 1-methyl-N-{[(2S)-oxolan-2-yl]methyl}-1H-pyrazole-3-carboxamide
    25679
    JGZ
    CHEMBL1233738
    ZINC000058660934    		 1 C24 H26 N6 O3 S InChI=1S/C24H26N6O3S/c1-1
    6-13-18(15-25)14-17(2)23(
    16)33-22-7-10-27-24(29-22
    )28-19-8-11-30(12-9-19)20
    -3-5-21(6-4-20)34(26,31)3
    2/h3-7,10,13-14,19H,8-9,1
    1-12H2,1-2H3,(H2,26,31,32
    )(H,27,28,29);
    GZMNOTZGPCNHSP-UHFFFAOYSA-N    		 Cc1cc(cc(c1Oc2ccnc(n2)NC3CCN(CC3)c4ccc(c
    c4)S(=O)(=O)N)C)C#N; Cc1cc(cc(C)c1Oc2ccn
    c(NC3CCN(CC3)c4ccc(cc4)[S](N)(=O)=O)n2)C
    #N; N#Cc4cc(c(Oc1nc(ncc1)NC3CCN(c2ccc(cc
    2)S(=O)(=O)N)CC3)c(c4)C)C    		 4-(4-{[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino}piperidin-1-yl)benzenesulfonamide
    25680
    JH0    		 2 C58 H85 N5 O10 Si InChI=1S/C58H85N5O10Si/c1
    -6-7-8-9-10-11-12-13-14-1
    5-16-17-24-39-53(66)62(70
    )40-29-27-37-49(60-54(67)
    50-43-71-55(61-50)47-35-2
    5-26-38-51(47)64)57(69)72
    -44(2)42-52(65)59-48-36-2
    8-30-41-63(56(48)68)73-74
    (58(3,4)5,45-31-20-18-21-
    32-45)46-33-22-19-23-34-4
    6/h18-23,25-26,31-35,38,4
    4,48-50,64,70H,6-17,24,27
    -30,36-37,39-43H2,1-5H3,(
    H,59,65)(H,60,67)/t44-,48
    +,49+,50-/m1/s1;
    MGCJGTIHSOOPSW-SFNGQXEQSA-N    		 O=C(NC(C(=O)OC(CC(=O)NC3C(=O)N(O[Si](c1c
    cccc1)(c2ccccc2)C(C)(C)C)CCCC3)C)CCCCN(O
    )C(=O)CCCCCCCCCCCCCCC)C4N=C(OC4)c5c(O)cc
    cc5; CCCCCCCCCCCCCCCC(=O)N(CCCCC(C(=O)OC
    (C)CC(=O)NC1CCCCN(C1=O)O[Si](c2ccccc2)(c
    3ccccc3)C(C)(C)C)NC(=O)C4COC(=N4)c5ccccc
    5O)O; CCCCCCCCCCCCCCCC(=O)N(CCCC[C@@H](C
    (=O)O[C@H](C)CC(=O)N[C@H]1CCCCN(C1=O)O[S
    i](c2ccccc2)(c3ccccc3)C(C)(C)C)NC(=O)[C@
    H]4COC(=N4)c5ccccc5O)O; CCCCCCCCCCCCCCCC
    (=O)N(O)CCCC[CH](NC(=O)[CH]1COC(=N1)c2cc
    ccc2O)C(=O)O[CH](C)CC(=O)N[CH]3CCCCN(O[S
    i](c4ccccc4)(c5ccccc5)C(C)(C)C)C3=O; CCC
    CCCCCCCCCCCCC(=O)N(O)CCCC[C@H](NC(=O)[C@
    H]1COC(=N1)c2ccccc2O)C(=O)O[C@H](C)CC(=O
    )N[C@H]3CCCCN(O[Si](c4ccccc4)(c5ccccc5)C
    (C)(C)C)C3=O
    25681
    JH1
    ZINC000001002703    		 6 C13 H14 F N3 O InChI=1S/C13H14FN3O/c1-2-
    17-9-11(8-16-17)13(18)15-
    7-10-3-5-12(14)6-4-10/h3-
    6,8-9H,2,7H2,1H3,(H,15,18
    );
    JRTRCSIVSIKKCQ-UHFFFAOYSA-N    		 CCn1cc(cn1)C(=O)NCc2ccc(cc2)F; c1c(ccc(F
    )c1)CNC(c2cn(CC)nc2)=O; CCn1cc(cn1)C(=O)
    NCc2ccc(F)cc2    		 1-ethyl-N-[(4-fluorophenyl)methyl]-1H-pyrazole-4-carboxamide
    25682
    JH2    		 2 C17 H28 O3 InChI=1S/C17H28O3/c1-6-17
    (4)15(20-17)11-10-13(2)8-
    7-9-14(3)12-16(18)19-5/h8
    ,12,15H,6-7,9-11H2,1-5H3/
    b13-8+,14-12+/t15-,17+/m1
    /s1;
    CPVQJXZBSGXTGJ-TZDLBHCHSA-N    		 CC[C]1(C)O[CH]1CCC(C)=CCCC(C)=CC(=O)OC;
    CC[C@]1([C@H](O1)CC/C(=C/CC/C(=C/C(=O)OC
    )/C)/C)C; O=C(OC)\C=C(/C)CC\C=C(/C)CCC1O
    C1(CC)C; CC[C@]1(C)O[C@@H]1CC/C(C)=C/CC/
    C(C)=C/C(=O)OC; CCC1(C(O1)CCC(=CCCC(=CC(
    =O)OC)C)C)C    		 methyl (2E,6E)-9-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate;
    JH II, Juvenile hormone II
    25683
    JH3
    ZINC000013536517    		 4 C16 H26 O3 InChI=1S/C16H26O3/c1-12(9
    -10-14-16(3,4)19-14)7-6-8
    -13(2)11-15(17)18-5/h7,11
    ,14H,6,8-10H2,1-5H3/b12-7
    +,13-11+/t14-/m1/s1;
    QVJMXSGZTCGLHZ-HONBPKQLSA-N    		 C/C(=C\CC/C(=C/C(=O)OC)/C)/CC[C@@H]1C(O1
    )(C)C; CC(=CCCC(=CC(=O)OC)C)CCC1C(O1)(C)
    C; O=C(OC)\C=C(\CC/C=C(/CCC1OC1(C)C)C)C;
    COC(=O)C=C(C)CCC=C(C)CC[CH]1OC1(C)C; CO
    C(=O)\C=C(/C)CC\C=C(/C)CC[C@H]1OC1(C)C    		 methyl (2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate;
    JH III;
    juvenile hormone III
    25684
    JH4
    ZINC000000330858    		 3 C5 H7 N3 InChI=1S/C5H7N3/c1-6-5-7-
    3-2-4-8-5/h2-4H,1H3,(H,6,
    7,8);
    BQNXHDSGGRTFNX-UHFFFAOYSA-N    		 CNc1ncccn1 N-methylpyrimidin-2-amine
    25685
    JH5
    ZINC000000242786    		 3 C16 H17 N4 InChI=1S/C16H17N4/c1-3-7-
    15(8-4-1)11-17-20-13-18-1
    9(14-20)12-16-9-5-2-6-10-
    16/h1-10,13-14,17H,11-12H
    2/q+1;
    FPCLJFAEMFICTP-UHFFFAOYSA-N    		 n1c[n+](cn1Cc2ccccc2)NCc3ccccc3; C(N[n+]
    1cnn(Cc2ccccc2)c1)c3ccccc3; c1ccc(cc1)CN
    [n+]2cnn(c2)Cc3ccccc3    		 1-benzyl-4-(benzylamino)-1H-1,2,4-triazol-4-ium
    25686
    JH6    		 4 C19 H15 N5 InChI=1S/C19H15N5/c1-13-5
    -2-8-17(23-13)24-19-18-15
    (7-4-10-21-18)16(12-22-19
    )14-6-3-9-20-11-14/h2-12H
    ,1H3,(H,22,23,24);
    PTTACYKBFLIGQP-UHFFFAOYSA-N    		 Cc1cccc(n1)Nc1ncc(c2cccnc21)c1cccnc1; Cc
    1cccc(n1)Nc2c3c(cccn3)c(cn2)c4cccnc4; Cc
    1cccc(Nc2ncc(c3cccnc3)c4cccnc24)n1    		 N-(6-methylpyridin-2-yl)-5-(pyridin-3-yl)-1,7-naphthyridin-8-amine
    25687
    JH7
    ZINC000000164499    		 5 C10 H11 N3 O InChI=1S/C10H11N3O/c1-13-
    9(7-10(14)12-13)11-8-5-3-
    2-4-6-8/h2-7,11H,1H3,(H,1
    2,14);
    JAPKWXYUAJYHCE-UHFFFAOYSA-N    		 CN1C(=CC(=O)N1)Nc2ccccc2; c2c(NC=1N(C)NC
    (C=1)=O)cccc2; CN1NC(=O)C=C1Nc2ccccc2    		 1-methyl-5-(phenylamino)-1,2-dihydro-3H-pyrazol-3-one
    25688
    JH8
    CHEMBL4455382    		 1 C22 H20 N4 O InChI=1S/C22H20N4O/c1-25(
    2)22(27)15-26-14-19(12-24
    -26)16-7-9-17(10-8-16)21-
    13-23-11-18-5-3-4-6-20(18
    )21/h3-14H,15H2,1-2H3;
    WULUGQONDYDNKY-UHFFFAOYSA-N    		 CN(C)C(=O)Cn1cc(cn1)c2ccc(cc2)c3cncc4ccc
    cc34; CN(C)C(=O)Cn1cc(cn1)c2ccc(cc2)c3cn
    cc4c3cccc4    		 2-[4-(4-isoquinolin-4-ylphenyl)pyrazol-1-yl]-~{N},~{N}-dimethyl-ethanamide
    25689
    JH9    		 6 C27 H27 F2 N2 O6 P InChI=1S/C27H27F2N2O6P/c1
    -2-3-21-14-20(8-13-24(21)
    29)17-30-27(33)25(31-26(3
    2)16-19-4-9-22(28)10-5-19
    )15-18-6-11-23(12-7-18)37
    -38(34,35)36/h2,4-14,25H,
    1,3,15-17H2,(H,30,33)(H,3
    1,32)(H2,34,35,36)/t25-/m
    0/s1;
    YZWKPURPDOLTHG-VWLOTQADSA-N    		 C=CCc1cc(ccc1F)CNC(=O)C(Cc2ccc(cc2)OP(=O
    )(O)O)NC(=O)Cc3ccc(cc3)F; C=CCc1cc(ccc1F
    )CNC(=O)[C@H](Cc2ccc(cc2)OP(=O)(O)O)NC(=
    O)Cc3ccc(cc3)F; O[P](O)(=O)Oc1ccc(C[C@H]
    (NC(=O)Cc2ccc(F)cc2)C(=O)NCc3ccc(F)c(CC=
    C)c3)cc1; O[P](O)(=O)Oc1ccc(C[CH](NC(=O)
    Cc2ccc(F)cc2)C(=O)NCc3ccc(F)c(CC=C)c3)cc
    1    		 [4-[(2~{S})-3-[(4-fluoranyl-3-prop-2-enyl-phenyl)methylamino]-2-[2-(4-fluorophenyl)ethanoylamino]-3-oxidanylidene-propyl]phenyl] dihydrogen phosphate
    25690
    JHA
    CHEMBL1300875
    ZINC000000532170    		 1 C12 H17 Cl N2 InChI=1S/C12H17ClN2/c1-9-
    4-6-15(7-5-9)12-3-2-10(14
    )8-11(12)13/h2-3,8-9H,4-7
    ,14H2,1H3;
    KDGRQSQBUKTTMH-UHFFFAOYSA-N    		 c1cc(c(cc1N)Cl)N2CCC(C)CC2; CC1CCN(CC1)c
    2ccc(cc2Cl)N; CC1CCN(CC1)c2ccc(N)cc2Cl    		 3-chloro-4-(4-methylpiperidin-1-yl)aniline
    25691
    JHB
    CHEMBL2030016
    ZINC000084652193    		 3 C24 H17 Cl F3 N O2 InChI=1S/C24H17ClF3NO2/c1
    -14-22(29-21-13-18(25)8-1
    1-20(21)23(14)30)17-6-2-1
    5(3-7-17)12-16-4-9-19(10-
    5-16)31-24(26,27)28/h2-11
    ,13H,12H2,1H3,(H,29,30);
    GGVLPENGSGQOOU-UHFFFAOYSA-N    		 CC1=C(Nc2cc(ccc2C1=O)Cl)c3ccc(cc3)Cc4ccc
    (cc4)OC(F)(F)F; CC1=C(Nc2cc(Cl)ccc2C1=O)
    c3ccc(Cc4ccc(OC(F)(F)F)cc4)cc3    		 7-chloranyl-3-methyl-2-[4-[[4-(trifluoromethyloxy)phenyl]methyl]phenyl]-1~{H}-quinolin-4-one
    25692
    JHC    		 1 C26 H29 Cl N6 O2 InChI=1S/C26H29ClN6O2/c1-
    4-18(3)23-16-31(26-30-21-
    15-19(27)7-9-24(21)35-26)
    12-5-13-32(23)25(34)20-14
    -17(2)6-8-22(20)33-28-10-
    11-29-33/h6-11,14-15,18,2
    3H,4-5,12-13,16H2,1-3H3/t
    18-,23+/m0/s1;
    CRLKYMWQHWKXAE-FDDCHVKYSA-N    		 CC[C@H](C)[C@H]1CN(CCCN1C(=O)c2cc(ccc2n3
    nccn3)C)c4nc5cc(ccc5o4)Cl; CC[C@H](C)[C@
    H]1CN(CCCN1C(=O)c2cc(C)ccc2n3nccn3)c4oc5
    ccc(Cl)cc5n4; N3(c2oc1c(cc(cc1)Cl)n2)CC(
    C(CC)C)N(CCC3)C(=O)c4c(ccc(c4)C)n5nccn5;
    CC[CH](C)[CH]1CN(CCCN1C(=O)c2cc(C)ccc2n
    3nccn3)c4oc5ccc(Cl)cc5n4; CCC(C)C1CN(CCC
    N1C(=O)c2cc(ccc2n3nccn3)C)c4nc5cc(ccc5o4
    )Cl    		 [(2S)-2-[(2S)-butan-2-yl]-4-(5-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl][5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl]methanone
    25693
    JHD
    ZINC000000392018    		 5 C9 H13 N O2 InChI=1S/C9H13NO2/c1-11-8
    -4-3-7(6-10)5-9(8)12-2/h3
    -5H,6,10H2,1-2H3;
    DIVNUTGTTIRPQA-UHFFFAOYSA-N    		 COc1ccc(cc1OC)CN; COc1c(OC)ccc(CN)c1; CO
    c1ccc(CN)cc1OC    		 1-(3,4-dimethoxyphenyl)methanamine
    25694
    JHE
    CHEMBL2030058
    ZINC000084671236    		 1 C24 H18 F3 N O3 InChI=1S/C24H18F3NO3/c1-1
    5-22(28(30)21-5-3-2-4-20(
    21)23(15)29)18-10-6-16(7-
    11-18)14-17-8-12-19(13-9-
    17)31-24(25,26)27/h2-13,3
    0H,14H2,1H3;
    ZSBSILZBHTWRSX-UHFFFAOYSA-N    		 CC1=C(N(O)c2ccccc2C1=O)c3ccc(Cc4ccc(OC(F
    )(F)F)cc4)cc3; CC1=C(N(c2ccccc2C1=O)O)c3
    ccc(cc3)Cc4ccc(cc4)OC(F)(F)F    		 3-methyl-1-oxidanyl-2-[4-[[4-(trifluoromethyloxy)phenyl]methyl]phenyl]quinolin-4-one
    25695
    JHF    		 2 C29 H32 F N5 O5 S InChI=1S/C29H32FN5O5S/c1-
    17-28(18(2)40-32-17)19-8-
    10-24-23(14-19)31-29(35(2
    4)21-12-13-33(16-21)41(4,
    37)38)25-6-5-7-27(36)34(2
    5)20-9-11-26(39-3)22(30)1
    5-20/h8-11,14-15,21,25H,5
    -7,12-13,16H2,1-4H3/t21-,
    25+/m1/s1;
    IXWWSEVQKVTANB-BWKNWUBXSA-N    		 Cc1c(c(on1)C)c2ccc3c(c2)nc(n3[C@@H]4CCN(
    C4)S(=O)(=O)C)[C@@H]5CCCC(=O)N5c6ccc(c(c
    6)F)OC; COc1ccc(cc1F)N2[C@@H](CCCC2=O)c3
    nc4cc(ccc4n3[C@@H]5CCN(C5)[S](C)(=O)=O)c
    6c(C)onc6C; COc1ccc(cc1F)N2[CH](CCCC2=O)
    c3nc4cc(ccc4n3[CH]5CCN(C5)[S](C)(=O)=O)c
    6c(C)onc6C; Cc1c(c(on1)C)c2ccc3c(c2)nc(n
    3C4CCN(C4)S(=O)(=O)C)C5CCCC(=O)N5c6ccc(c
    (c6)F)OC    		 (6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(3-fluoranyl-4-methoxy-phenyl)piperidin-2-one
    25696
    JHG
    ZINC000098209048    		 2 C28 H31 F3 N4 O3 S InChI=1S/C28H31F3N4O3S/c2
    9-28(30,31)23-12-8-21(9-1
    3-23)17-34-25-18-33-19-26
    (25)35(16-4-7-20-5-2-1-3-
    6-20)39(37,38)24-14-10-22
    (11-15-24)27(32)36/h1-3,5
    -6,8-15,25-26,33-34H,4,7,
    16-19H2,(H2,32,36)/t25-,2
    6-/m0/s1;
    PREONNALBCMUBU-UIOOFZCWSA-N    		 NC(=O)c1ccc(cc1)[S](=O)(=O)N(CCCc2ccccc2
    )[C@H]3CNC[C@@H]3NCc4ccc(cc4)C(F)(F)F; O
    =S(=O)(N(C2C(NCc1ccc(cc1)C(F)(F)F)CNC2)C
    CCc3ccccc3)c4ccc(C(=O)N)cc4; c1ccc(cc1)C
    CCN(C2CNCC2NCc3ccc(cc3)C(F)(F)F)S(=O)(=O
    )c4ccc(cc4)C(=O)N; NC(=O)c1ccc(cc1)[S](=
    O)(=O)N(CCCc2ccccc2)[CH]3CNC[CH]3NCc4ccc
    (cc4)C(F)(F)F; c1ccc(cc1)CCCN([C@H]2CNC[
    C@@H]2NCc3ccc(cc3)C(F)(F)F)S(=O)(=O)c4cc
    c(cc4)C(=O)N    		 4-{(3-phenylpropyl)[(3S,4S)-4-{[4-(trifluoromethyl)benzyl]amino}pyrrolidin-3-yl]sulfamoyl}benzamide
    25697
    JHH    		 2 C24 H34 O5 InChI=1S/C24H34O5/c1-9-7-
    13-17(21(26)11(3)20(13)25
    )16-12(9)8-14-18(16)19-22
    -10(2)15(28-23(19)27)5-6-
    24(14,4)29-22/h7,10-22,25
    -26H,5-6,8H2,1-4H3/t10-,1
    1+,12+,13-,14-,15+,16+,17
    +,18-,19-,20+,21-,22-,24+
    /m1/s1;
    ABHXDOVMRGJWAK-HQNRQHHRSA-N    		 C[C@@H]1[C@@H]2CC[C@]3([C@@H]4C[C@@H]5[C
    @H]([C@@H]4[C@H]([C@@H]1O3)C(=O)O2)[C@@H
    ]6[C@@H](C=C5C)[C@H]([C@@H]([C@H]6O)C)O)
    C; C[CH]1[CH](O)[CH]2C=C(C)[CH]3C[CH]4[C
    H]([CH]3[CH]2[CH]1O)[CH]5[CH]6O[C]4(C)CC
    [CH](OC5=O)[CH]6C; CC1C2CCC3(C4CC5C(C4C(
    C1O3)C(=O)O2)C6C(C=C5C)C(C(C6O)C)O)C; C[
    C@H]1[C@H](O)[C@@H]2C=C(C)[C@@H]3C[C@@H]
    4[C@H]([C@@H]3[C@H]2[C@@H]1O)[C@@H]5[C@@
    H]6O[C@@]4(C)CC[C@H](OC5=O)[C@H]6C    		 Cyclostreptin
    25698
    JHI    		 4 C12 H15 Cl N4 InChI=1S/C12H15ClN4/c1-8-
    9(2)17-12(14-8)10(7-11(13
    )15-17)16-5-3-4-6-16/h7H,
    3-6H2,1-2H3;
    UBRPLBRZNLYVJJ-UHFFFAOYSA-N    		 Cc1nc2n(nc(Cl)cc2N3CCCC3)c1C; Cc1c(C)nc2
    c(cc(Cl)nn12)N1CCCC1; Cc1c(n2c(n1)c(cc(n
    2)Cl)N3CCCC3)C    		 (4R)-6-chloro-2,3-dimethyl-8-(pyrrolidin-1-yl)imidazo[1,2-b]pyridazine
    25699
    JHJ
    CHEMBL274733
    ZINC000000067722    		 15 C13 H13 N3 O2 InChI=1S/C13H13N3O2/c1-18
    -12-4-2-10(3-5-12)15-13(1
    7)16-11-6-8-14-9-7-11/h2-
    9H,1H3,(H2,14,15,16,17);
    IFKGCTGEAFOLOL-UHFFFAOYSA-N    		 COc1ccc(cc1)NC(=O)Nc2ccncc2; COc1ccc(NC(
    =O)Nc2ccncc2)cc1; C(=O)(Nc1ccncc1)Nc2ccc
    (cc2)OC    		 N-(4-methoxyphenyl)-N'-pyridin-4-ylurea
    25700
    JHK    		 1 C21 H19 N5 O InChI=1S/C21H19N5O/c1-25(
    2)21(27)14-26-13-18(10-24
    -26)15-3-5-16(6-4-15)19-1
    2-23-9-17-7-8-22-11-20(17
    )19/h3-13H,14H2,1-2H3;
    OQOHDKVDMBADIN-UHFFFAOYSA-N    		 CN(C)C(=O)Cn1cc(cn1)c2ccc(cc2)c3cncc4ccn
    cc34; CN(C)C(=O)Cn1cc(cn1)c2ccc(cc2)c3cn
    cc4c3cncc4    		 ~{N},~{N}-dimethyl-2-[4-[4-(2,6-naphthyridin-4-yl)phenyl]pyrazol-1-yl]ethanamide
    25701
    JHL
    CHEMBL4785363    		 16 C30 H32 F2 N4 O3 InChI=1S/C30H32F2N4O3/c1-
    17-29(18(2)39-34-17)19-7-
    14-26-25(15-19)33-30(36(2
    6)20-8-11-22(38-3)12-9-20
    )27-5-4-6-28(37)35(27)21-
    10-13-23(31)24(32)16-21/h
    7,10,13-16,20,22,27H,4-6,
    8-9,11-12H2,1-3H3/t20-,22
    -,27-/m0/s1;
    SKDNDJWEBPQKCS-CLHVYKLBSA-N    		 Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)O
    C)[C@@H]5CCCC(=O)N5c6ccc(c(c6)F)F; Cc1c(
    c(on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)OC)C5C
    CCC(=O)N5c6ccc(c(c6)F)F; CO[C@@H]1CC[C@H
    ](CC1)n2c(nc3cc(ccc23)c4c(C)onc4C)[C@@H]
    5CCCC(=O)N5c6ccc(F)c(F)c6; CO[CH]1CC[CH]
    (CC1)n2c(nc3cc(ccc23)c4c(C)onc4C)[CH]5CC
    CC(=O)N5c6ccc(F)c(F)c6    		 (6S)-1-[3,4-bis(fluoranyl)phenyl]-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]piperidin-2-one;
    CCS1477;
    Inobrodib
    25702
    JHM
    ZINC000058650367    		 11 C6 H12 O8 S InChI=1S/C6H12O8S/c7-3-1-
    5(8)14-4(6(3)9)2-13-15(10
    ,11)12/h3-9H,1-2H2,(H,10,
    11,12)/t3-,4-,5+,6+/m1/s1;
    GDISEEDIIABUSR-ZXXMMSQZSA-N    		 C1C(C(C(OC1O)COS(=O)(=O)O)O)O; C1[C@H]([
    C@@H]([C@H](O[C@@H]1O)COS(=O)(=O)O)O)O;
    O[CH]1C[CH](O)[CH](O)[CH](CO[S](O)(=O)=O
    )O1; O=S(=O)(O)OCC1OC(O)CC(O)C1O; O[C@@H
    ]1C[C@@H](O)[C@H](O)[C@@H](CO[S](O)(=O)=
    O)O1    		 2-deoxy-6-O-sulfo-alpha-D-glucopyranose;
    2-deoxy-6-O-sulfo-alpha-D-arabino-hexopyranose;
    2-deoxy-6-O-sulfo-alpha-D-glucose;
    2-deoxy-6-O-sulfo-D-glucose;
    2-deoxy-6-O-sulfo-glucose
    25703
    JHN
    CHEMBL3317856
    DB12134    		 9 C24 H28 N6 O3 InChI=1S/C24H28N6O3/c31-2
    2-4-3-20-24-29(22)15-19(3
    0(24)23(32)13-27-20)14-28
    -7-5-17(6-8-28)25-11-18-1
    0-16-2-1-9-33-21(16)12-26
    -18/h3-4,10,12-13,17,19,2
    5H,1-2,5-9,11,14-15H2/t19
    -/m1/s1;
    PZFAZQUREQIODZ-LJQANCHMSA-N    		 c1c2c(cnc1CNC3CCN(CC3)C[C@@H]4CN5C(=O)C=
    CC6=C5N4C(=O)C=N6)OCCC2; c1c2c(cnc1CNC3C
    CN(CC3)CC4CN5C(=O)C=CC6=C5N4C(=O)C=N6)OC
    CC2; O=C1C=CC2=C3N1C[CH](CN4CCC(CC4)NCc5
    cc6CCCOc6cn5)N3C(=O)C=N2; O=C1C=CC2=C3N1
    C[C@@H](CN4CCC(CC4)NCc5cc6CCCOc6cn5)N3C(
    =O)C=N2    		 (3~{R})-3-[[4-(3,4-dihydro-2~{H}-pyrano[2,3-c]pyridin-6-ylmethylamino)piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.0^{4,12}]dodeca-6,8(12),9-triene-5,11-dione
    25704
    JHO
    ZINC000078666733    		 2 C18 H20 N6 O InChI=1S/C18H20N6O/c1-2-1
    7-21-22-18-8-7-16(23-24(1
    7)18)20-13(11-25)9-12-10-
    19-15-6-4-3-5-14(12)15/h3
    -8,10,13,19,25H,2,9,11H2,
    1H3,(H,20,23)/t13-/m0/s1;
    CKLIDLDTHWLCIM-ZDUSSCGKSA-N    		 CCc1nnc2ccc(N[CH](CO)Cc3c[nH]c4ccccc34)n
    n12; CCc1nnc2n1nc(cc2)NC(Cc3c[nH]c4c3ccc
    c4)CO; CCc1nnc2ccc(N[C@H](CO)Cc3c[nH]c4c
    cccc34)nn12; CCc1nnc2n1nc(cc2)N[C@@H](Cc
    3c[nH]c4c3cccc4)CO    		 (2S)-2-[(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-3-(1H-indol-3-yl)propan-1-ol
    25705
    JHP
    CHEMBL1360349
    ZINC000000467615    		 6 C10 H14 Cl N3 O InChI=1S/C10H14ClN3O/c1-1
    4-6-8(11)9(13-14)10(15)12
    -7-4-2-3-5-7/h6-7H,2-5H2,
    1H3,(H,12,15);
    AEWMHZKRUKXXFH-UHFFFAOYSA-N    		 Cn1cc(c(n1)C(=O)NC2CCCC2)Cl; C2(NC(c1c(c
    n(C)n1)Cl)=O)CCCC2; Cn1cc(Cl)c(n1)C(=O)N
    C2CCCC2    		 4-chloro-N-cyclopentyl-1-methyl-1H-pyrazole-3-carboxamide
    25706
    JHR    		 1 C24 H23 F2 N2 O6 P InChI=1S/C24H23F2N2O6P/c2
    5-19-7-1-17(2-8-19)14-23(
    29)28-22(24(30)27-15-18-3
    -9-20(26)10-4-18)13-16-5-
    11-21(12-6-16)34-35(31,32
    )33/h1-12,22H,13-15H2,(H,
    27,30)(H,28,29)(H2,31,32,
    33)/t22-/m0/s1;
    BALOTWIQBQLNPP-QFIPXVFZSA-N    		 c1cc(ccc1CC(C(=O)NCc2ccc(cc2)F)NC(=O)Cc3
    ccc(cc3)F)OP(=O)(O)O; O[P](O)(=O)Oc1ccc(
    C[CH](NC(=O)Cc2ccc(F)cc2)C(=O)NCc3ccc(F)
    cc3)cc1; c1cc(ccc1C[C@@H](C(=O)NCc2ccc(c
    c2)F)NC(=O)Cc3ccc(cc3)F)OP(=O)(O)O; O[P]
    (O)(=O)Oc1ccc(C[C@H](NC(=O)Cc2ccc(F)cc2)
    C(=O)NCc3ccc(F)cc3)cc1    		 [4-[(2~{S})-2-[2-(4-fluorophenyl)ethanoylamino]-3-[(4-fluorophenyl)methylamino]-3-oxidanylidene-propyl]phenyl] dihydrogen phosphate
    25707
    JHS
    ZINC000000209570    		 3 C14 H19 N O2 InChI=1S/C14H19NO2/c1-12(
    16)15-11-14(7-9-17-10-8-1
    4)13-5-3-2-4-6-13/h2-6H,7
    -11H2,1H3,(H,15,16);
    NGIANCGROXYCRZ-UHFFFAOYSA-N    		 C1OCCC(CNC(C)=O)(C1)c2ccccc2; CC(=O)NCC1
    (CCOCC1)c2ccccc2    		 N-[(4-phenyloxan-4-yl)methyl]acetamide
    25708
    JHT
    CHEMBL4096369
    ZINC000584905571    		 5 C19 H22 N4 InChI=1S/C19H22N4/c1-23(2
    )17-5-3-4-14(10-17)12-21-
    13-15-6-7-16-8-9-19(20)22
    -18(16)11-15/h3-11,21H,12
    -13H2,1-2H3,(H2,20,22);
    SOVIURHDFSQRNW-UHFFFAOYSA-N    		 CN(C)c1cccc(c1)CNCc2ccc3ccc(nc3c2)N; CN(
    C)c1cccc(CNCc2ccc3ccc(N)nc3c2)c1    		 7-[[[3-(dimethylamino)phenyl]methylamino]methyl]quinolin-2-amine
    25709
    JHU    		 2 C14 H14 Cl N5 O InChI=1S/C14H14ClN5O/c1-1
    6-12-11-13(19-14(15)18-12
    )20(8-17-11)6-9-2-4-10(7-
    21)5-3-9/h2-5,8,21H,6-7H2
    ,1H3,(H,16,18,19);
    OEZQCNKPEFXLFB-UHFFFAOYSA-N    		 CNc1c2c(nc(n1)Cl)n(cn2)Cc3ccc(cc3)CO; CN
    c1nc(Cl)nc2n(Cc3ccc(CO)cc3)cnc12    		 [4-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]phenyl]methanol
    25710
    JHV
    CHEMBL1896444
    ZINC000000158735    		 1 C11 H10 Cl N3 InChI=1S/C11H10ClN3/c12-8
    -1-2-11(10(13)7-8)15-9-3-
    5-14-6-4-9/h1-7H,13H2,(H,
    14,15);
    LSMXFIQZRFSQBH-UHFFFAOYSA-N    		 c1(ccncc1)Nc2ccc(cc2N)Cl; c1cc(c(cc1Cl)N
    )Nc2ccncc2; Nc1cc(Cl)ccc1Nc2ccncc2    		 4-chloro-N~1~-(pyridin-4-yl)benzene-1,2-diamine
    25711
    JHW
    CHEMBL4798624    		 4 C17 H12 N4 O S InChI=1S/C17H12N4OS/c22-1
    7-14-12(19-9-21(17)11-3-4
    -11)5-6-13-15(14)23-16(20
    -13)10-2-1-7-18-8-10/h1-2
    ,5-9,11H,3-4H2;
    UZKITQOBTXEXSY-UHFFFAOYSA-N    		 O=C1N(C=Nc2ccc3nc(sc3c12)c4cccnc4)C5CC5;
    c1cc(cnc1)c2nc3ccc4c(c3s2)C(=O)N(C=N4)C
    5CC5    		 8-cyclopropyl-2-pyridin-3-yl-[1,3]thiazolo[5,4-f]quinazolin-9-one
    25712
    JHX    		 4 C18 H20 Cl N5 O2 InChI=1S/C18H20ClN5O2/c1-
    26-18-16(23-14(9-21-18)11
    -2-3-11)17(25)22-13-6-7-2
    4(10-13)15-5-4-12(19)8-20
    -15/h4-5,8-9,11,13H,2-3,6
    -7,10H2,1H3,(H,22,25);
    IZUDNYOYKVEQHC-UHFFFAOYSA-N    		 COc1ncc(nc1C(=O)NC1CCN(C1)c1ncc(Cl)cc1)C
    1CC1; COc1c(nc(cn1)C2CC2)C(=O)NC3CCN(C3)
    c4ccc(cn4)Cl; COc1c(nc(cn1)C2CC2)C(=O)N[
    C@@H]3CCN(C3)c4ccc(cn4)Cl; COc1ncc(nc1C(
    =O)N[CH]2CCN(C2)c3ccc(Cl)cn3)C4CC4; COc1
    ncc(nc1C(=O)N[C@@H]2CCN(C2)c3ccc(Cl)cn3)
    C4CC4    		 N-[(3R)-1-(5-chloropyridin-2-yl)pyrrolidin-3-yl]-6-cyclopropyl-3-methoxypyrazine-2-carboxamide
    25713
    JHY
    CHEMBL4092205    		 6 C10 H7 Cl2 N O4 InChI=1S/C10H7Cl2NO4/c11-
    5-3-7-8(4-6(5)12)17-10(16
    )13(7)2-1-9(14)15/h3-4H,1
    -2H2,(H,14,15);
    MIGAKMWKMLYGJX-UHFFFAOYSA-N    		 c1c2c(cc(c1Cl)Cl)OC(=O)N2CCC(=O)O; OC(=O
    )CCN1C(=O)Oc2cc(Cl)c(Cl)cc12    		 3-(5,6-DICHLORO-2-OXOBENZO[D]OXAZOL-3(2H)-YL)PROPANOIC ACID
    25714
    JHZ
    ZINC000008437097    		 7 C17 H27 N3 O13 P2 InChI=1S/C17H27N3O13P2/c1
    -8-6-20(16(24)19-15(8)23)
    12-4-10(21)11(31-12)7-29-
    34(25,26)33-35(27,28)32-1
    3-5-17(3,18)14(22)9(2)30-
    13/h6,9-13,21H,4-5,7,18H2
    ,1-3H3,(H,25,26)(H,27,28)
    (H,19,23,24)/t9-,10+,11-,
    12-,13-,17+/m1/s1;
    LXNLHPYBLNFMEH-XXXNSVIPSA-N    		 C[CH]1O[CH](C[C](C)(N)C1=O)O[P](O)(=O)O[
    P](O)(=O)OC[CH]2O[CH](C[CH]2O)N3C=C(C)C(
    =O)NC3=O; C[C@H]1O[C@@H](C[C@](C)(N)C1=O
    )O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H](C[
    C@@H]2O)N3C=C(C)C(=O)NC3=O; CC1C(=O)C(CC
    (O1)OP(=O)(O)OP(=O)(O)OCC2C(CC(O2)N3C=C(
    C(=O)NC3=O)C)O)(C)N; C[C@@H]1C(=O)[C@@](
    C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@
    H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)(C)N;
    O=C1C(=CN(C(=O)N1)C2OC(C(O)C2)COP(=O)(O
    P(=O)(OC3OC(C(=O)C(N)(C3)C)C)O)O)C
    25715
    JI0    		 1 C26 H27 F2 N2 O6 P InChI=1S/C26H27F2N2O6P/c1
    -2-20-13-19(7-12-23(20)28
    )16-29-26(32)24(30-25(31)
    15-18-3-8-21(27)9-4-18)14
    -17-5-10-22(11-6-17)36-37
    (33,34)35/h3-13,24H,2,14-
    16H2,1H3,(H,29,32)(H,30,3
    1)(H2,33,34,35)/t24-/m0/s
    1;
    CMSIRRVKRDBENU-DEOSSOPVSA-N    		 CCc1cc(ccc1F)CNC(=O)[C@H](Cc2ccc(cc2)OP(
    =O)(O)O)NC(=O)Cc3ccc(cc3)F; CCc1cc(CNC(=
    O)[CH](Cc2ccc(O[P](O)(O)=O)cc2)NC(=O)Cc3
    ccc(F)cc3)ccc1F; CCc1cc(CNC(=O)[C@H](Cc2
    ccc(O[P](O)(O)=O)cc2)NC(=O)Cc3ccc(F)cc3)
    ccc1F; CCc1cc(ccc1F)CNC(=O)C(Cc2ccc(cc2)
    OP(=O)(O)O)NC(=O)Cc3ccc(cc3)F    		 [4-[(2~{S})-3-[(3-ethyl-4-fluoranyl-phenyl)methylamino]-2-[2-(4-fluorophenyl)ethanoylamino]-3-oxidanylidene-propyl]phenyl] dihydrogen phosphate
    25716
    JI1
    CHEMBL475797
    ZINC000024957128    		 2 C13 H22 N4 O InChI=1S/C13H22N4O/c14-13
    -4-1-3-11(17-13)7-10-8-15
    -9-12(10)16-5-2-6-18/h1,3
    -4,10,12,15-16,18H,2,5-9H
    2,(H2,14,17)/t10-,12+/m0/
    s1;
    SJAGNBCHAAJNEQ-CMPLNLGQSA-N    		 Nc1cccc(C[CH]2CNC[CH]2NCCCO)n1; c1cc(nc(
    c1)N)C[C@H]2CNC[C@H]2NCCCO; n1c(N)cccc1C
    C2CNCC2NCCCO; Nc1cccc(C[C@H]2CNC[C@H]2NC
    CCO)n1; c1cc(nc(c1)N)CC2CNCC2NCCCO    		 3-({(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3-yl}amino)propan-1-ol;
    (+-)-3-{cis-4'-[(6"-aminopyridin-2"-yl)methyl]pyrrolidin-3'-ylamino}propan-1-ol
    25717
    JI2
    CHEMBL510760
    ZINC000024957197    		 4 C12 H21 N5 InChI=1S/C12H21N5/c13-4-5
    -16-11-8-15-7-9(11)6-10-2
    -1-3-12(14)17-10/h1-3,9,1
    1,15-16H,4-8,13H2,(H2,14,
    17)/t9-,11+/m0/s1;
    BETYXZSFUFTOLC-GXSJLCMTSA-N    		 NCCN[CH]1CNC[CH]1Cc2cccc(N)n2; c1cc(nc(c
    1)N)C[C@H]2CNC[C@H]2NCCN; c1cc(nc(c1)N)C
    C2CNCC2NCCN; NCCN[C@@H]1CNC[C@@H]1Cc2ccc
    c(N)n2; n1c(N)cccc1CC2CNCC2NCCN    		 N-{(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3-yl}ethane-1,2-diamine;
    (+-)-N1-{cis-4'-[(6"-aminopyridin-2"-yl)methyl]pyrrolidin-3'-yl}ethane-1,2-diamine
    25718
    JI3
    CHEMBL474637
    DB08018
    ZINC000039036155    		 4 C20 H28 Cl N5 InChI=1S/C20H28ClN5/c1-14
    -8-18(26-20(22)9-14)10-16
    -12-24-13-19(16)25-7-6-23
    -11-15-2-4-17(21)5-3-15/h
    2-5,8-9,16,19,23-25H,6-7,
    10-13H2,1H3,(H2,22,26)/t1
    6-,19+/m0/s1;
    JDRSQGJWTVRNGM-QFBILLFUSA-N    		 Cc1cc(nc(c1)N)CC2CNCC2NCCNCc3ccc(cc3)Cl;
    Cc1cc(N)nc(C[CH]2CNC[CH]2NCCNCc3ccc(Cl)
    cc3)c1; Cc1cc(nc(c1)N)C[C@H]2CNC[C@H]2NC
    CNCc3ccc(cc3)Cl; Cc1cc(N)nc(C[C@H]2CNC[C
    @H]2NCCNCc3ccc(Cl)cc3)c1; Clc1ccc(cc1)CN
    CCNC2C(CNC2)Cc3nc(N)cc(c3)C    		 N-{(3S,4S)-4-[(6-AMINO-4-METHYLPYRIDIN-2-YL)METHYL]PYRROLIDIN-3-YL}-N'-(4-CHLOROBENZYL)ETHANE-1,2-DIAMINE
    25719
    JI4
    CHEMBL480419
    ZINC000040933970    		 8 C21 H30 F N5 InChI=1S/C21H30FN5/c1-15-
    9-19(27-21(23)10-15)12-17
    -13-25-14-20(17)26-8-7-24
    -6-5-16-3-2-4-18(22)11-16
    /h2-4,9-11,17,20,24-26H,5
    -8,12-14H2,1H3,(H2,23,27)
    /t17-,20+/m0/s1;
    PUOKPLCASUFBAN-FXAWDEMLSA-N    		 Cc1cc(nc(c1)N)C[C@H]2CNC[C@H]2NCCNCCc3cc
    cc(c3)F; Cc1cc(N)nc(C[CH]2CNC[CH]2NCCNCC
    c3cccc(F)c3)c1; Fc1cccc(c1)CCNCCNC2C(CNC
    2)Cc3nc(N)cc(c3)C; Cc1cc(N)nc(C[C@H]2CNC
    [C@H]2NCCNCCc3cccc(F)c3)c1; Cc1cc(nc(c1)
    N)CC2CNCC2NCCNCCc3cccc(c3)F    		 N-{(3S,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine;
    N1-[(3' S,4' S)-4'-((6"-amino-4"-methylpyridin-2"-yl)methyl)pyrrolidin-3'-yl]-N2-(3'-fluorophenethyl)ethane-1,2-diamine tetrahydrochloride
    25720
    JI5
    CHEMBL594682
    ZINC000040943285    		 10 C21 H30 F N5 InChI=1S/C21H30FN5/c1-15-
    9-19(27-21(23)10-15)12-17
    -13-25-14-20(17)26-8-7-24
    -6-5-16-3-2-4-18(22)11-16
    /h2-4,9-11,17,20,24-26H,5
    -8,12-14H2,1H3,(H2,23,27)
    /t17-,20+/m1/s1;
    PUOKPLCASUFBAN-XLIONFOSSA-N    		 Cc1cc(N)nc(C[CH]2CNC[CH]2NCCNCCc3cccc(F)
    c3)c1; Fc1cccc(c1)CCNCCNC2C(CNC2)Cc3nc(N
    )cc(c3)C; Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H
    ]2NCCNCCc3cccc(c3)F; Cc1cc(N)nc(C[C@@H]2
    CNC[C@@H]2NCCNCCc3cccc(F)c3)c1; Cc1cc(nc
    (c1)N)CC2CNCC2NCCNCCc3cccc(c3)F    		 N-{(3R,4R)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine;
    N1-{(3'R,4'R)-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(3'-fluorophenethyl)ethane-1,2-diamine tetrahydrochloride
    25721
    JI6    		 1 C11 H11 Cu N O4 InChI=1S/C11H13NO4.Cu/c1-
    7(13)10(11(15)16)12-6-8-4
    -2-3-5-9(8)14;/h2-7,10,13
    -14H,1H3,(H,15,16);/q;+2/
    p-2/b12-6+;/t7-,10+;/m1./
    s1;
    RLMUPHKMYNMLMB-NBDMYRNNSA-L    		 C[C@H]([C@H]1C(=O)O[Cu]2[N]1=Cc3ccccc3O2
    )O; CC(C1C(=O)O[Cu]2[N]1=Cc3ccccc3O2)O;
    C[CH](O)[CH]1N=Cc2ccccc2O[Cu]OC1=O; C[C@
    @H](O)[C@@H]1N=Cc2ccccc2O[Cu]OC1=O    		 (6~{S})-6-[(1~{R})-1-oxidanylethyl]-2,4-dioxa-7$l^{4}-aza-3$l^{3}-cupratricyclo[7.4.0.0^{3,7}]trideca-1(13),7,9,11-tetraen-5-one
    25722
    JI7
    CHEMBL526688
    DB08019
    ZINC000039036704    		 4 C20 H28 Cl N5 InChI=1S/C20H28ClN5/c1-14
    -7-18(26-20(22)8-14)10-16
    -12-24-13-19(16)25-6-5-23
    -11-15-3-2-4-17(21)9-15/h
    2-4,7-9,16,19,23-25H,5-6,
    10-13H2,1H3,(H2,22,26)/t1
    6-,19-/m0/s1;
    VWCMAGONQJHIJZ-LPHOPBHVSA-N    		 Clc1cccc(c1)CNCCNC2C(CNC2)Cc3nc(N)cc(c3)
    C; Cc1cc(N)nc(C[CH]2CNC[CH]2NCCNCc3cccc(
    Cl)c3)c1; Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NC
    CNCc3cccc(Cl)c3)c1; Cc1cc(nc(c1)N)CC2CNC
    C2NCCNCc3cccc(c3)Cl; Cc1cc(nc(c1)N)C[C@H
    ]2CNC[C@@H]2NCCNCc3cccc(c3)Cl    		 N-{(3R,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-(3-chlorobenzyl)ethane-1,2-diamine;
    (+-)-N1-{trans-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(3'-chlorobenzyl)ethane-1,2-diamine
    25723
    JI8    		 4 C22 H23 N8 O3 InChI=1S/C22H23N8O3/c1-29
    -19(15(11-25-29)20(31)24-
    12-18-23-8-10-33-18)21(32
    )27-17-7-9-30-13-16(26-22
    (30)28-17)14-5-3-2-4-6-14
    /h2-7,9,25H,8,10-13H2,1H3
    ,(H,24,31)(H,27,28,32);
    AVVCXVRZOIOIOX-UHFFFAOYSA-N    		 CN1C(=C(CN1)C(=O)NCC2=NCCO2)C(=O)NC3=NC4
    =[N](CC(=N4)c5ccccc5)C=C3; CN1NCC(=C1C(=
    O)Nc2cc[n]3CC(=Nc3n2)c4ccccc4)C(=O)NCC5=
    NCCO5    		 ~{N}4-(4,5-dihydro-1,3-oxazol-2-ylmethyl)-2-methyl-~{N}3-(2-phenyl-3~{H}-imidazo[1,2-a]pyrimidin-7-yl)-1,5-dihydropyrazole-3,4-dicarboxamide
    25724
    JI9    		 1 C25 H25 F2 N2 O6 P InChI=1S/C25H25F2N2O6P/c1
    -16-12-19(6-11-22(16)27)1
    5-28-25(31)23(29-24(30)14
    -18-2-7-20(26)8-3-18)13-1
    7-4-9-21(10-5-17)35-36(32
    ,33)34/h2-12,23H,13-15H2,
    1H3,(H,28,31)(H,29,30)(H2
    ,32,33,34)/t23-/m0/s1;
    WXCVBJACCVIYCK-QHCPKHFHSA-N    		 Cc1cc(ccc1F)CNC(=O)[C@H](Cc2ccc(cc2)OP(=
    O)(O)O)NC(=O)Cc3ccc(cc3)F; Cc1cc(CNC(=O)
    [CH](Cc2ccc(O[P](O)(O)=O)cc2)NC(=O)Cc3cc
    c(F)cc3)ccc1F; Cc1cc(ccc1F)CNC(=O)C(Cc2c
    cc(cc2)OP(=O)(O)O)NC(=O)Cc3ccc(cc3)F; Cc
    1cc(CNC(=O)[C@H](Cc2ccc(O[P](O)(O)=O)cc2
    )NC(=O)Cc3ccc(F)cc3)ccc1F    		 [4-[(2~{S})-3-[(4-fluoranyl-3-methyl-phenyl)methylamino]-2-[2-(4-fluorophenyl)ethanoylamino]-3-oxidanylidene-propyl]phenyl] dihydrogen phosphate
    25725
    JIA
    CHEMBL3245227
    ZINC000056874745    		 2 C19 H39 N5 O9 InChI=1S/C19H39N5O9/c1-19
    (29)5-30-18(13(28)16(19)2
    4-2)33-15-7(22)3-6(21)14(
    12(15)27)32-17-9(23)11(26
    )10(25)8(4-20)31-17/h6-18
    ,24-29H,3-5,20-23H2,1-2H3
    /t6-,7+,8+,9+,10+,11+,12-
    ,13+,14+,15-,16+,17+,18+,
    19-/m0/s1;
    YQGZDAPJXRYYLX-ZFAMMYHGSA-N    		 CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(C(C(
    C(O3)CN)O)O)N)N)N)O; CN[CH]1[CH](O)[CH](
    OC[C]1(C)O)O[CH]2[CH](N)C[CH](N)[CH](O[C
    H]3O[CH](CN)[CH](O)[CH](O)[CH]3N)[CH]2O;
    CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C
    @H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H
    ](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O;
    C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H
    ]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3
    [C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)N)N)
    N)O    		 (2~{R},3~{R},4~{R},5~{R})-2-[(1~{S},2~{S},3~{R},4~{S},6~{R})-3-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-(aminomethyl)-3-azany l-4,5-bis(oxidanyl)oxan-2-yl]oxy-4,6-bis(azanyl)-2-oxidanyl-cyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;
    JI-20A
    25726
    JIB    		 2 C14 H12 Cl N5 O2 InChI=1S/C14H12ClN5O2/c1-
    16-11-10-12(19-14(15)18-1
    1)20(7-17-10)6-8-2-4-9(5-
    3-8)13(21)22/h2-5,7H,6H2,
    1H3,(H,21,22)(H,16,18,19);
    LLLRKPJCTLQGIS-UHFFFAOYSA-N    		 CNc1c2c(nc(n1)Cl)n(cn2)Cc3ccc(cc3)C(=O)O
    ; CNc1nc(Cl)nc2n(Cc3ccc(cc3)C(O)=O)cnc12    		 4-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]benzoic acid
    25727
    JIC    		 1 C22 H20 N6 O2 InChI=1S/C22H20N6O2/c1-27
    -20(17(12-23-27)21(29)24-
    15-7-8-15)22(30)25-16-9-1
    0-28-13-18(26-19(28)11-16
    )14-5-3-2-4-6-14/h2-6,9-1
    3,15H,7-8H2,1H3,(H,24,29)
    (H,25,30);
    LKUIZRWATPLATP-UHFFFAOYSA-N    		 Cn1c(c(cn1)C(=O)NC2CC2)C(=O)Nc3ccn4cc(nc
    4c3)c5ccccc5; Cn1ncc(C(=O)NC2CC2)c1C(=O)
    Nc3ccn4cc(nc4c3)c5ccccc5; O=C(NC1CC1)c1c
    nn(C)c1C(=O)Nc1cc2nc(cn2cc1)c1ccccc1    		 N~4~-cyclopropyl-1-methyl-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-4,5-dicarboxamide
    25728
    JIE    		 1 C17 H26 N6 O7 S InChI=1S/C17H26N6O7S/c1-8
    (2)5-9(18)16(26)22-31(27,
    28)29-6-11-13(24)14(25)17
    (30-11)23-7-21-12-10(23)3
    -4-20-15(12)19/h3-4,7-9,1
    1,13-14,17,24-25H,5-6,18H
    2,1-2H3,(H2,19,20)(H,22,2
    6)/t9-,11+,13+,14+,17+/m0
    /s1;
    SLTGASQMUPNMPQ-JHTGIODLSA-N    		 CC(C)C[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1O
    [C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nccc23;
    CC(C)C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C
    @H]([C@H]([C@@H](O1)n2cnc3c2ccnc3N)O)O)N
    ; CC(C)C[CH](N)C(=O)N[S](=O)(=O)OC[CH]1O
    [CH]([CH](O)[CH]1O)n2cnc3c(N)nccc23; CC(
    C)CC(C(=O)NS(=O)(=O)OCC1C(C(C(O1)n2cnc3c
    2ccnc3N)O)O)N    		 [(2R,3S,4R,5R)-5-(4-azanylimidazo[4,5-c]pyridin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl N-[(2S)-2-azanyl-4-methyl-pentanoyl]sulfamate
    25729
    JIF
    ZINC000002584330    		 3 C6 H3 F3 O InChI=1S/C6H3F3O/c7-4-1-3
    (10)2-5(8)6(4)9/h1-2,10H;
    ZRTWIJKGTUGZJY-UHFFFAOYSA-N    		 c1c(cc(c(c1F)F)F)O; Oc1cc(F)c(F)c(F)c1 3,4,5-tris(fluoranyl)phenol
    25730
    JIG    		 4 C19 H18 N4 O S InChI=1S/C19H18N4OS/c1-11
    -9-21-15(12(2)18(11)24-3)
    10-25-19-22-14-7-6-13-5-4
    -8-20-16(13)17(14)23-19/h
    4-9H,10H2,1-3H3,(H,22,23);
    ZWELDPMNGYNELL-UHFFFAOYSA-N    		 Cc1cnc(c(c1OC)C)CSc2[nH]c3c(n2)ccc4c3ncc
    c4; COc1c(C)cnc(CSc2[nH]c3c(ccc4cccnc34)
    n2)c1C; Cc1c(OC)c(C)cnc1CSc1nc2ccc3cccnc
    3c2[NH]1    		 2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1H-imidazo[4,5-h]quinoline
    25731
    JIH    		 4 C26 H26 Cl F N3 O7 P InChI=1S/C26H26ClFN3O7P/c
    27-15-25(33)30-21-3-1-2-1
    9(12-21)16-29-26(34)23(31
    -24(32)14-18-4-8-20(28)9-
    5-18)13-17-6-10-22(11-7-1
    7)38-39(35,36)37/h1-12,23
    H,13-16H2,(H,29,34)(H,30,
    33)(H,31,32)(H2,35,36,37)
    /t23-/m0/s1;
    WSEFGYSEXKXLRO-QHCPKHFHSA-N    		 O[P](O)(=O)Oc1ccc(C[CH](NC(=O)Cc2ccc(F)c
    c2)C(=O)NCc3cccc(NC(=O)CCl)c3)cc1; c1cc(
    cc(c1)NC(=O)CCl)CNC(=O)[C@H](Cc2ccc(cc2)
    OP(=O)(O)O)NC(=O)Cc3ccc(cc3)F; O[P](O)(=
    O)Oc1ccc(C[C@H](NC(=O)Cc2ccc(F)cc2)C(=O)
    NCc3cccc(NC(=O)CCl)c3)cc1; c1cc(cc(c1)NC
    (=O)CCl)CNC(=O)C(Cc2ccc(cc2)OP(=O)(O)O)N
    C(=O)Cc3ccc(cc3)F    		 [4-[(2~{S})-3-[[3-(2-chloranylethanoylamino)phenyl]methylamino]-2-[2-(4-fluorophenyl)ethanoylamino]-3-oxidanylidene-propyl]phenyl] dihydrogen phosphate
    25732
    JII    		 2 C14 H14 Cl N5 O InChI=1S/C14H14ClN5O/c1-1
    6-12-11-13(19-14(15)18-12
    )20(8-17-11)7-9-4-3-5-10(
    6-9)21-2/h3-6,8H,7H2,1-2H
    3,(H,16,18,19);
    RCMLMKKWOUVRKR-UHFFFAOYSA-N    		 CNc1nc(Cl)nc2n(Cc3cccc(OC)c3)cnc12; CNc1
    c2c(nc(n1)Cl)n(cn2)Cc3cccc(c3)OC    		 2-chloranyl-9-[(3-methoxyphenyl)methyl]-~{N}-methyl-purin-6-amine
    25733
    JIJ
    CHEMBL4645765
    ZINC000006505274    		 4 C10 H12 N4 InChI=1S/C10H12N4/c1-2-6-
    14(5-1)10-8-3-4-11-9(8)12
    -7-13-10/h3-4,7H,1-2,5-6H
    2,(H,11,12,13);
    IWEVZVZLDUSNNB-UHFFFAOYSA-N    		 n1cnc(c2cc[NH]c12)N1CCCC1; C1CCN(C1)c2nc
    nc3[nH]ccc23; c1c[nH]c2c1c(ncn2)N3CCCC3    		 4-(pyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
    25734
    JIK
    CHEMBL3457881
    ZINC000021966574    		 4 C12 H13 N3 O2 InChI=1S/C12H13N3O2/c16-1
    2(17)9-5-8-7-14-15(11(8)1
    3-6-9)10-3-1-2-4-10/h5-7,
    10H,1-4H2,(H,16,17);
    OJOATUNPRXJFJJ-UHFFFAOYSA-N    		 c1c2cnn(c2ncc1C(=O)O)C3CCCC3; OC(=O)c1cn
    c2n(ncc2c1)C3CCCC3    		 1-cyclopentylpyrazolo[3,4-b]pyridine-5-carboxylic acid
    25735
    JIL
    ZINC000038432789    		 2 C22 H28 N8 O5 S InChI=1S/C22H28N8O5S/c23-
    20-17-21(27-10-26-20)29(1
    1-28-17)22-19(32)18(31)16
    (35-22)9-36-4-3-24-8-14-5
    -12-1-2-15(30(33)34)6-13(
    12)7-25-14/h1-2,6,10-11,1
    4,16,18-19,22,24-25,31-32
    H,3-5,7-9H2,(H2,23,26,27)
    /t14-,16-,18+,19+,22+/m0/
    s1;
    XTRSLZMJUJDRCM-RWAFIUBPSA-N    		 c1cc2c(cc1[N+](=O)[O-])CNC(C2)CNCCSCC3C(
    C(C(O3)n4cnc5c4ncnc5N)O)O; Nc1ncnc2n(cnc
    12)[CH]3O[CH](CSCCNC[CH]4Cc5ccc(cc5CN4)[
    N+]([O-])=O)[CH](O)[CH]3O; c1cc2c(cc1[N+
    ](=O)[O-])CN[C@@H](C2)CNCCSC[C@H]3[C@H](
    [C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O; Nc1n
    cnc2n(cnc12)[C@@H]3O[C@@H](CSCCNC[C@@H]4
    Cc5ccc(cc5CN4)[N+]([O-])=O)[C@@H](O)[C@H
    ]3O; [O-][N+](=O)c1ccc2c(c1)CNC(C2)CNCCS
    CC5OC(n4cnc3c(ncnc34)N)C(O)C5O    		 9-{5-S-[2-({[(3S)-7-nitro-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl}amino)ethyl]-5-thio-alpha-L-lyxofuranosyl}-9H-purin-6-amine
    25736
    JIM
    ZINC000002015933    		 1 C5 H10 O4 InChI=1S/C5H10O4/c1-4(7)9
    -3-5(8)2-6/h5-6,8H,2-3H2,
    1H3/t5-/m1/s1;
    KMZHZAAOEWVPSE-RXMQYKEDSA-N    		 CC(=O)OCC(CO)O; CC(=O)OC[C@@H](CO)O; CC(
    =O)OC[C@H](O)CO; CC(=O)OC[CH](O)CO    		 (2R)-2,3-dihydroxypropyl acetate;
    (1R)-1-glycerol acetate
    25737
    JIN
    CHEMBL574058
    ZINC000000602675    		 2 C21 H15 Cl2 F N4 O InChI=1S/C21H15Cl2FN4O/c1
    -11-8-13(6-7-17(11)24)26-
    21-25-10-12-9-14(20(29)28
    (2)19(12)27-21)18-15(22)4
    -3-5-16(18)23/h3-10H,1-2H
    3,(H,25,26,27);
    SLCFEJAMCRLYRG-UHFFFAOYSA-N    		 Cc1cc(ccc1F)Nc2ncc3c(n2)N(C(=O)C(=C3)c4c
    (cccc4Cl)Cl)C; CN1C(=O)C(=Cc2cnc(Nc3ccc(
    F)c(C)c3)nc12)c4c(Cl)cccc4Cl; Fc1c(cc(cc
    1)Nc2ncc3c(n2)N(C(=O)C(=C3)c4c(Cl)cccc4C
    l)C)C    		 6-(2,6-DICHLOROPHENYL)-2-[(4-FLUORO-3-METHYLPHENYL)AMINO]-8-METHYLPYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE;
    PD180970
    25738
    JIP    		 4 C18 H20 N8 InChI=1S/C18H20N8/c1-12-1
    0-19-13(2)17-20-15(22-26(
    12)17)11-24(3)18-21-16(23
    -25(18)4)14-8-6-5-7-9-14/
    h5-10H,11H2,1-4H3;
    MWWCLUMIQIEDRW-UHFFFAOYSA-N    		 CN(Cc1nn2c(C)cnc(C)c2n1)c3nc(nn3C)c4cccc
    c4; Cc1cnc(c2n1nc(n2)CN(C)c3nc(nn3C)c4cc
    ccc4)C; Cn1nc(nc1N(C)Cc1nc2c(C)ncc(C)n2n
    1)c1ccccc1    		 N-{[(4R)-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methyl}-N,1-dimethyl-3-phenyl-1H-1,2,4-triazol-5-amine
    25739
    JIR    		 2 C14 H11 Cl N6 InChI=1S/C14H11ClN6/c1-17
    -12-11-13(20-14(15)19-12)
    21(8-18-11)7-10-4-2-3-9(5
    -10)6-16/h2-5,8H,7H2,1H3,
    (H,17,19,20);
    UCROUMGLMCLSPK-UHFFFAOYSA-N    		 CNc1c2c(nc(n1)Cl)n(cn2)Cc3cccc(c3)C#N; C
    Nc1nc(Cl)nc2n(Cc3cccc(c3)C#N)cnc12    		 3-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]benzenecarbonitrile
    25740
    JIS
    ZINC000004745467    		 4 C20 H20 N6 InChI=1S/C20H20N6/c1-4-11
    -25(12-5-1)19-18-20(22-14
    -21-19)26(24-23-18)13-16-
    9-6-8-15-7-2-3-10-17(15)1
    6/h2-3,6-10,14H,1,4-5,11-
    13H2;
    VSBRXBZIBAPPKC-UHFFFAOYSA-N    		 C1CCN(CC1)c2ncnc3n(Cc4cccc5ccccc45)nnc23
    ; n1cnc2c(nnn2Cc2cccc3ccccc32)c1N1CCCCC1
    ; c1ccc2c(c1)cccc2Cn3c4c(c(ncn4)N5CCCCC5
    )nn3    		 3-[(naphthalen-1-yl)methyl]-7-(piperidin-1-yl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine
    25741
    JIT    		 1 C7 H13 N O4 InChI=1S/C7H13NO4/c9-1-2-
    3-4(8-3)6(11)7(12)5(2)10/
    h2-12H,1H2/t2-,3+,4+,5+,6
    +,7-/m0/s1;
    GPIFFOGPRPKRHS-IVZITJRKSA-N    		 C(C1C2C(N2)C(C(C1O)O)O)O; OC[CH]1[CH](O)
    [CH](O)[CH](O)[CH]2N[CH]12; OC[C@@H]1[C@
    @H](O)[C@H](O)[C@H](O)[C@@H]2N[C@H]12; C
    ([C@H]1[C@@H]2[C@@H](N2)[C@H]([C@H]([C@@
    H]1O)O)O)O    		 beta-D-manno-configured cyclophellitol aziridine
    25742
    JIV
    CHEMBL3952690    		 4 C16 H21 Cl N8 InChI=1S/C16H21ClN8/c1-10
    -14(17)15-19-12(21-25(15)
    11(2)18-10)6-7-13-20-16(2
    2-23(13)3)24-8-4-5-9-24/h
    4-9H2,1-3H3;
    YVAQHEWFJCNZIR-UHFFFAOYSA-N    		 Cn1nc(nc1CCc1nc2c(Cl)c(C)nc(C)n2n1)N1CCC
    C1; Cc1c(c2nc(nn2c(n1)C)CCc3nc(nn3C)N4CC
    CC4)Cl; Cn1nc(nc1CCc2nn3c(C)nc(C)c(Cl)c3
    n2)N4CCCC4    		 (4S)-8-chloro-5,7-dimethyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-c]pyrimidine
    25743
    JIW    		 1 C7 H15 N O5 InChI=1S/C7H15NO5/c8-3-2(
    1-9)4(10)6(12)7(13)5(3)11
    /h2-7,9-13H,1,8H2/t2-,3+,
    4+,5-,6-,7+/m0/s1;
    SWVTZDDSAFUTKS-DOMFMGKQSA-N    		 C([C@H]1[C@H]([C@@H]([C@H]([C@H]([C@@H]1
    O)O)O)O)N)O; C(C1C(C(C(C(C1O)O)O)O)N)O;
    N[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H](O
    )[C@H]1CO; N[CH]1[CH](O)[CH](O)[CH](O)[C
    H](O)[CH]1CO    		 beta-D-manno-configured cyclophellitol aziridine, reacted form;
    (1~{R},2~{S},3~{R},4~{S},5~{R},6~{R})-5-azanyl-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
    25744
    JIX    		 2 C7 H9 N O5 InChI=1S/C7H9NO5/c8-7(6(1
    1)12)1-13-4-2(3(4)7)5(9)1
    0/h2-4H,1,8H2,(H,9,10)(H,
    11,12)/t2-,3-,4+,7-/m0/s1;
    YASVRZWVUGJELU-NIMDSCNUSA-N    		 N[C]1(CO[CH]2[CH]([CH]12)C(O)=O)C(O)=O;
    N[C@]1(CO[C@@H]2[C@H]([C@H]12)C(O)=O)C(O
    )=O; OC(=O)C1(N)COC2C(C21)C(=O)O; C1C(C2
    C(C2O1)C(=O)O)(C(=O)O)N; C1[C@]([C@H]2[C
    @@H]([C@H]2O1)C(=O)O)(C(=O)O)N    		 (1S,4R,5R,6S)-4-amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid
    25745
    JIY    		 4 C18 H20 N4 O S InChI=1S/C18H20N4OS/c1-10
    -8-20-16(11(2)17(10)23-3)
    9-24-18-21-14-6-12-4-5-19
    -13(12)7-15(14)22-18/h6-8
    ,19H,4-5,9H2,1-3H3,(H,21,
    22);
    WJZVXHZGDYMISX-UHFFFAOYSA-N    		 Cc1cnc(c(c1OC)C)CSc2[nH]c3cc4c(cc3n2)NCC
    4; Cc1c(OC)c(C)cnc1CSc1nc2cc3NCCc3cc2[NH
    ]1; COc1c(C)cnc(CSc2[nH]c3cc4CCNc4cc3n2)
    c1C    		 2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1,5,6,7-tetrahydroimidazo[4,5-f]indole
    25746
    JIZ    		 8 C18 H18 N6 O3 S4 InChI=1S/C18H18N6O3S4/c1-
    7-16-22-10(4-29-16)13(25)
    19-8(2)17-23-12(5-30-17)1
    5(27)21-9(3-28)18-24-11(6
    -31-18)14(26)20-7/h4-9,28
    H,3H2,1-2H3,(H,19,25)(H,2
    0,26)(H,21,27)/t7-,8-,9-/
    m0/s1;
    ZWMLZIGVMMBHAX-CIUDSAMLSA-N    		 C[CH]1NC(=O)c2csc(n2)[CH](C)NC(=O)c3csc(
    n3)[CH](CS)NC(=O)c4csc1n4; C[C@H]1c2nc(c
    s2)C(=O)N[C@H](c3nc(cs3)C(=O)N[C@H](c4nc
    (cs4)C(=O)N1)CS)C; CC1c2nc(cs2)C(=O)NC(c
    3nc(cs3)C(=O)NC(c4nc(cs4)C(=O)N1)CS)C; C
    [C@@H]1NC(=O)c2csc(n2)[C@H](C)NC(=O)c3cs
    c(n3)[C@H](CS)NC(=O)c4csc1n4    		 (4~{S},11~{S},18~{S})-4,11-dimethyl-18-(sulfanylmethyl)-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione
    25747
    JJ1
    ZINC000098209049    		 1 C27 H52 N4 O5 InChI=1S/C27H52N4O5/c28-1
    8-11-10-15-23(26(35)29-19
    -17-22-13-7-6-8-14-22)31-
    27(36)24(21-33)30-25(34)1
    6-9-4-2-1-3-5-12-20-32/h2
    2-24,32-33H,1-21,28H2,(H,
    29,35)(H,30,34)(H,31,36)/
    t23-,24-/m0/s1;
    WOFDCVFMMXKBIZ-ZEQRLZLVSA-N    		 C1CCC(CC1)CCNC(=O)C(CCCCN)NC(=O)C(CO)NC(
    =O)CCCCCCCCCO; NCCCC[CH](NC(=O)[CH](CO)N
    C(=O)CCCCCCCCCO)C(=O)NCCC1CCCCC1; O=C(NC
    (C(=O)NC(C(=O)NCCC1CCCCC1)CCCCN)CO)CCCCC
    CCCCO; C1CCC(CC1)CCNC(=O)[C@H](CCCCN)NC(
    =O)[C@H](CO)NC(=O)CCCCCCCCCO; NCCCC[C@H]
    (NC(=O)[C@H](CO)NC(=O)CCCCCCCCCO)C(=O)NC
    CC1CCCCC1    		 N-[(1S)-1-{[(1S)-5-AMINO-1-[(2-CYCLOHEXYLETHYL)CARBAMOYL]PENTYL]CARBAMOYL}-2-HYDROXYETHYL]-10-HYDROXYDECANAMIDE
    25748
    JJ2    		 4 C18 H19 Cl2 N3 O InChI=1S/C18H19Cl2N3O/c1-
    21(2)9-10-22-8-6-17-14(18
    (22)24)5-7-23(17)12-13-3-
    4-15(19)16(20)11-13/h3-8,
    11H,9-10,12H2,1-2H3;
    PJFCDRDJURVQPH-UHFFFAOYSA-N    		 CN(C)CCN1C=Cc2n(Cc3ccc(Cl)c(Cl)c3)ccc2C1
    =O; CN(C)CCN1C=Cc2c(ccn2Cc3ccc(c(c3)Cl)C
    l)C1=O    		 1-[(3,4-dichlorophenyl)methyl]-5-[2-(dimethylamino)ethyl]pyrrolo[3,2-c]pyridin-4-one
    25749
    JJ3
    CHEMBL236086
    DB08020
    ZINC000006716343    		 4 C20 H22 O4 InChI=1S/C20H22O4/c1-23-1
    1-13-9-15(22)10-18-16-3-2
    -4-17(16)19(24-20(13)18)1
    2-5-7-14(21)8-6-12/h5-10,
    16-17,19,21-22H,2-4,11H2,
    1H3/t16-,17+,19+/m1/s1;
    RHQLNMNKTIOREN-AOIWGVFYSA-N    		 COCc1cc(cc2c1O[C@H]([C@@H]3[C@H]2CCC3)c4
    ccc(cc4)O)O; COCc1cc(cc2c1OC(C3C2CCC3)c4
    ccc(cc4)O)O; COCc1cc(O)cc2[CH]3CCC[CH]3[
    CH](Oc12)c4ccc(O)cc4; Oc1ccc(cc1)C4Oc2c(
    cc(O)cc2C3CCCC34)COC; COCc1cc(O)cc2[C@@H
    ]3CCC[C@@H]3[C@@H](Oc12)c4ccc(O)cc4    		 (3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-6-(METHOXYMETHYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL
    25750
    JJ4
    ZINC000000475038    		 0 C12 H18 N2 O S InChI=1S/C12H18N2OS/c1-9-
    8-13-12(16-9)14-11(15)7-6
    -10-4-2-3-5-10/h8,10H,2-7
    H2,1H3,(H,13,14,15);
    OCHVUIYGDNVFCO-UHFFFAOYSA-N    		 C(C(Nc1ncc(C)s1)=O)CC2CCCC2; Cc1cnc(s1)N
    C(=O)CCC2CCCC2; Cc1sc(NC(=O)CCC2CCCC2)nc
    1    		 3-cyclopentyl-N-(5-methyl-1,3-thiazol-2-yl)propanamide
    25751
    JJ5    		 4 C14 H10 Cl2 N2 O InChI=1S/C14H10Cl2N2O/c15
    -11-2-1-9(7-12(11)16)8-18
    -6-4-10-13(18)3-5-17-14(1
    0)19/h1-2,4-7H,3,8H2;
    GULZPFKZRPRXPF-UHFFFAOYSA-N    		 Clc1ccc(Cn2ccc3C(=O)N=CCc23)cc1Cl; c1cc(
    c(cc1Cn2ccc3c2CC=NC3=O)Cl)Cl    		 1-[(3,4-dichlorophenyl)methyl]-7~{H}-pyrrolo[3,2-c]pyridin-4-one
    25752
    JJ6    		 4 C13 H11 N3 O InChI=1S/C13H11N3O/c17-9-
    10-6-7-16-12(8-10)14-13(1
    5-16)11-4-2-1-3-5-11/h1-8
    ,17H,9H2;
    PIGSUKKNFKKDMJ-UHFFFAOYSA-N    		 c1ccc(cc1)c2nc3cc(ccn3n2)CO; OCc1ccn2nc(
    nc2c1)c3ccccc3; OCc1ccn2nc(nc2c1)c1ccccc
    1    		 [(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]methanol
    25753
    JJ7
    ZINC000001529114    		 5 C10 H20 N2 O2 InChI=1S/C10H20N2O2/c1-9(
    13)12-6-3-10(4-7-12)11-5-
    8-14-2/h10-11H,3-8H2,1-2H
    3;
    RMJGIXARLGOLGM-UHFFFAOYSA-N    		 CC(N1CCC(CC1)NCCOC)=O; CC(=O)N1CCC(CC1)N
    CCOC; COCCNC1CCN(CC1)C(C)=O    		 1-{4-[(2-methoxyethyl)amino]piperidin-1-yl}ethan-1-one
    25754
    JJ8
    CHEMBL379436
    ZINC000004385934    		 2 C10 H8 Cl2 N2 InChI=1S/C10H8Cl2N2/c11-9
    -2-1-8(5-10(9)12)6-14-4-3
    -13-7-14/h1-5,7H,6H2;
    AYZFQKPOALRPNQ-UHFFFAOYSA-N    		 c1cc(c(cc1Cn2ccnc2)Cl)Cl; Clc1ccc(Cn2ccn
    c2)cc1Cl    		 1-[(3,4-dichlorophenyl)methyl]imidazole
    25755
    JJ9    		 1 C15 H15 N3 O3 S InChI=1S/C15H15N3O3S/c1-1
    0(20)16-6-7-17-14(21)11-2
    -4-12(5-3-11)15-18-13(8-1
    9)9-22-15/h2-5,8-9H,6-7H2
    ,1H3,(H,16,20)(H,17,21);
    RKZUYEHRAHKPLS-UHFFFAOYSA-N    		 CC(=O)NCCNC(=O)c1ccc(cc1)c2scc(C=O)n2; C
    C(=O)NCCNC(=O)c1ccc(cc1)c2nc(cs2)C=O    		 N-(2-acetamidoethyl)-4-(4-methanoyl-1,3-thiazol-2-yl)benzamide
    25756
    JJA
    CHEMBL3589163
    ZINC000219057107    		 2 C28 H26 N4 O5 S InChI=1S/C28H26N4O5S/c1-2
    -17-37-25-14-13-22(28(34)
    32-38(35,36)24-7-4-3-5-8-
    24)18-23(25)19-31-27(33)2
    1-11-9-20(10-12-21)26-29-
    15-6-16-30-26/h3-16,18H,2
    ,17,19H2,1H3,(H,31,33)(H,
    32,34);
    QEJZUENJDZMHGE-UHFFFAOYSA-N    		 CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)c3ncccn3)C
    (=O)N[S](=O)(=O)c4ccccc4; CCCOc1ccc(cc1C
    NC(=O)c2ccc(cc2)c3ncccn3)C(=O)NS(=O)(=O)
    c4ccccc4; O=S(=O)(c1ccccc1)NC(=O)c2cc(c(
    OCCC)cc2)CNC(=O)c4ccc(c3ncccn3)cc4    		 N-(phenylsulfonyl)-4-propoxy-3-({[4-(pyrimidin-2-yl)benzoyl]amino}methyl)benzamide
    25757
    JJB
    CHEMBL3589241
    ZINC000474607106    		 1 C29 H28 N4 O5 S InChI=1S/C29H28N4O5S/c1-2
    -17-38-26-14-13-24(29(35)
    33-39(36,37)20-21-7-4-3-5
    -8-21)18-25(26)19-32-28(3
    4)23-11-9-22(10-12-23)27-
    30-15-6-16-31-27/h3-16,18
    H,2,17,19-20H2,1H3,(H,32,
    34)(H,33,35);
    JNDTXHSMALXHGN-UHFFFAOYSA-N    		 CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)c3ncccn3)C
    (=O)NS(=O)(=O)Cc4ccccc4; CCCOc1ccc(cc1CN
    C(=O)c2ccc(cc2)c3ncccn3)C(=O)N[S](=O)(=O
    )Cc4ccccc4; O=S(=O)(NC(c3cc(CNC(c1ccc(cc
    1)c2ncccn2)=O)c(OCCC)cc3)=O)Cc4ccccc4    		 N-(benzylsulfonyl)-4-propoxy-3-({[4-(pyrimidin-2-yl)benzoyl]amino}methyl)benzamide
    25758
    JJC    		 1 C27 H23 Cl N4 O4 InChI=1S/C27H23ClN4O4/c28
    -16-24(33)31-21-10-12-22(
    13-11-21)32(27(35)23-9-5-
    15-36-23)25(20-8-4-14-29-
    18-20)26(34)30-17-19-6-2-
    1-3-7-19/h1-15,18,25H,16-
    17H2,(H,30,34)(H,31,33)/t
    25-/m1/s1;
    YSIFEMHHDRFFOK-RUZDIDTESA-N    		 ClCC(=O)Nc1ccc(cc1)N([C@@H](C(=O)NCc2ccc
    cc2)c3cccnc3)C(=O)c4occc4; c1ccc(cc1)CNC
    (=O)[C@@H](c2cccnc2)N(c3ccc(cc3)NC(=O)CC
    l)C(=O)c4ccco4; O=C(N(C(c1cccnc1)C(=O)NC
    c1ccccc1)c1ccc(NC(=O)CCl)cc1)c1ccco1; c1
    ccc(cc1)CNC(=O)C(c2cccnc2)N(c3ccc(cc3)NC
    (=O)CCl)C(=O)c4ccco4; ClCC(=O)Nc1ccc(cc1
    )N([CH](C(=O)NCc2ccccc2)c3cccnc3)C(=O)c4
    occc4    		 N-[(1R)-2-(benzylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-[4-(2-chloroacetamido)phenyl]furan-2-carboxamide
    25759
    JJD
    CHEMBL3617969
    ZINC000115645958    		 1 C23 H18 F3 N3 O4 InChI=1S/C23H18F3N3O4/c1-
    13-20(14(2)30)21(16-8-6-1
    5(11-27)7-9-16)28(12-19(3
    1)32)22(33)29(13)18-5-3-4
    -17(10-18)23(24,25)26/h3-
    10,21H,12H2,1-2H3,(H,31,3
    2)/t21-/m1/s1;
    RRKQYMJDNSVFCG-OAQYLSRUSA-N    		 CC(=O)C1=C(C)N(C(=O)N(CC(O)=O)[CH]1c2ccc
    (cc2)C#N)c3cccc(c3)C(F)(F)F; CC1=C(C(N(C
    (=O)N1c2cccc(c2)C(F)(F)F)CC(=O)O)c3ccc(c
    c3)C#N)C(=O)C; CC1=C([C@H](N(C(=O)N1c2cc
    cc(c2)C(F)(F)F)CC(=O)O)c3ccc(cc3)C#N)C(=
    O)C; CC(=O)C1=C(C)N(C(=O)N(CC(O)=O)[C@@H
    ]1c2ccc(cc2)C#N)c3cccc(c3)C(F)(F)F    		 2-[(4R)-4-(4-cyanophenyl)-5-ethanoyl-6-methyl-2-oxidanylidene-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]ethanoic acid
    25760
    JJE
    CHEMBL5077508    		 1 C21 H18 Cl F5 N4 O4 InChI=1S/C21H18ClF5N4O4/c
    1-3-30-17(9-32)29-31(20(3
    0)34)15-8-16(35-10(2)21(2
    5,26)27)11(7-14(15)24)19(
    33)28-18-12(22)5-4-6-13(1
    8)23/h4-8,10,32H,3,9H2,1-
    2H3,(H,28,33)/t10-/m0/s1;
    KNVJMHHAXCPZHF-JTQLQIEISA-N    		 CCN1C(=NN(C1=O)c2cc(c(cc2F)C(=O)Nc3c(ccc
    c3Cl)F)OC(C)C(F)(F)F)CO; CCN1C(=NN(C1=O)
    c2cc(c(cc2F)C(=O)Nc3c(cccc3Cl)F)O[C@@H](
    C)C(F)(F)F)CO; CCN1C(=NN(C1=O)c2cc(O[CH]
    (C)C(F)(F)F)c(cc2F)C(=O)Nc3c(F)cccc3Cl)C
    O; CCN1C(=NN(C1=O)c2cc(O[C@@H](C)C(F)(F)
    F)c(cc2F)C(=O)Nc3c(F)cccc3Cl)CO    		 ~{N}-(2-chloranyl-6-fluoranyl-phenyl)-4-[4-ethyl-3-(hydroxymethyl)-5-oxidanylidene-1,2,4-triazol-1-yl]-5-fluoranyl-2-[(2~{S})-1,1,1-tris(fluoranyl)propan-2-yl]oxy-benzamide;
    BAY 2402234
    25761
    JJF
    CHEMBL1450919
    ZINC000000434844    		 4 C13 H15 N3 InChI=1S/C13H15N3/c1-10-1
    3(16-8-4-5-9-16)15-12-7-3
    -2-6-11(12)14-10/h2-3,6-7
    H,4-5,8-9H2,1H3;
    IDVIVWNKKBNROO-UHFFFAOYSA-N    		 Cc1nc2ccccc2nc1N3CCCC3; Cc1nc2ccccc2nc1N
    1CCCC1; Cc1c(nc2ccccc2n1)N3CCCC3    		 2-methyl-3-(pyrrolidin-1-yl)quinoxaline
    25762
    JJG
    ZINC000019811418    		 3 C12 H17 N O S InChI=1S/C12H17NOS/c1-2-4
    -12(5-3-1)15-11-8-13-6-9-
    14-10-7-13/h1-5H,6-11H2;
    QDTNFZGZGSMNCU-UHFFFAOYSA-N    		 c1ccc(cc1)SCCN2CCOCC2; C1CN(CCO1)CCSc2cc
    ccc2; C1COCCN1CCSc2ccccc2    		 4-[2-(phenylsulfanyl)ethyl]morpholine
    25763
    JJH
    CHEMBL3707376
    DB11847    		 0 C29 H29 F2 N3 O8 InChI=1S/C29H29F2N3O8/c30
    -21-10-19-23(33(16-1-2-16
    )13-20(26(19)36)27(37)38)
    11-24(21)32-7-5-29(40,6-8
    -32)15-41-25-4-3-17(9-22(
    25)31)34-12-18(14-35)42-2
    8(34)39/h3-4,9-11,13,16,1
    8,35,40H,1-2,5-8,12,14-15
    H2,(H,37,38)/t18-/m1/s1;
    XWFCFMXQTBGXQW-GOSISDBHSA-N    		 c1cc(c(cc1N2CC(OC2=O)CO)F)OCC3(CCN(CC3)c
    4cc5c(cc4F)C(=O)C(=CN5C6CC6)C(=O)O)O; OC
    [CH]1CN(C(=O)O1)c2ccc(OCC3(O)CCN(CC3)c4c
    c5N(C=C(C(O)=O)C(=O)c5cc4F)C6CC6)c(F)c2;
    OC[C@H]1CN(C(=O)O1)c2ccc(OCC3(O)CCN(CC3
    )c4cc5N(C=C(C(O)=O)C(=O)c5cc4F)C6CC6)c(F
    )c2; c1cc(c(cc1N2C[C@@H](OC2=O)CO)F)OCC3
    (CCN(CC3)c4cc5c(cc4F)C(=O)C(=CN5C6CC6)C(
    =O)O)O    		 cadazolid
    25764
    JJI    		 4 C24 H20 N8 O7 S5 InChI=1S/C24H20N8O7S5/c1-
    10-22-28-13(6-40-22)19(33
    )25-11(2)23-29-15(7-41-23
    )21(35)27-16(24-30-14(8-4
    2-24)20(34)26-10)9-43-44-
    18-4-3-12(31(36)37)5-17(1
    8)32(38)39/h3-8,10-11,16H
    ,9H2,1-2H3,(H,25,33)(H,26
    ,34)(H,27,35)/t10-,11-,16
    -/m0/s1;
    MMEXOHZELNPTHF-MMPTUQATSA-N    		 CC1c2nc(cs2)C(=O)NC(c3nc(cs3)C(=O)NC(c4n
    c(cs4)C(=O)N1)CSSc5ccc(cc5[N+](=O)[O-])[
    N+](=O)[O-])C; C[C@@H]1NC(=O)c2csc(n2)[C
    @H](CSSc3ccc(cc3[N+]([O-])=O)[N+]([O-])=
    O)NC(=O)c4csc(n4)[C@H](C)NC(=O)c5csc1n5;
    C[C@H]1c2nc(cs2)C(=O)N[C@H](c3nc(cs3)C(
    =O)N[C@H](c4nc(cs4)C(=O)N1)CSSc5ccc(cc5[
    N+](=O)[O-])[N+](=O)[O-])C; C[CH]1NC(=O)
    c2csc(n2)[CH](CSSc3ccc(cc3[N+]([O-])=O)[
    N+]([O-])=O)NC(=O)c4csc(n4)[CH](C)NC(=O)
    c5csc1n5    		 (4S,11S,18S)-4-[[(2,4-dinitrophenyl)disulfanyl]methyl]-11,18-dimethyl-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione
    25765
    JJJ
    ZINC000058650369    		 0 C9 H10 N2 O3 S InChI=1S/C9H10N2O3S/c10-7
    (8(12)13)5-15-9(14)6-2-1-
    3-11-4-6/h1-4,7H,5,10H2,(
    H,12,13)/t7-/m0/s1;
    TUTDPGCNTQUCOY-ZETCQYMHSA-N    		 c1cc(cnc1)C(=O)SC[C@@H](C(=O)O)N; N[CH](
    CSC(=O)c1cccnc1)C(O)=O; N[C@@H](CSC(=O)c
    1cccnc1)C(O)=O; O=C(O)C(N)CSC(=O)c1cccnc
    1; c1cc(cnc1)C(=O)SCC(C(=O)O)N    		 S-(pyridin-3-ylcarbonyl)-L-cysteine
    25766
    JJK
    ZINC000058650371    		 0 C9 H12 N2 O3 S InChI=1S/C9H12N2O3S/c10-7
    (8(12)13)5-15-9(14)6-2-1-
    3-11-4-6/h1-4,7,9,14H,5,1
    0H2,(H,12,13)/t7-,9-/m0/s
    1;
    QHZWFSKZAVJVMS-CBAPKCEASA-N    		 N[CH](CS[CH](O)c1cccnc1)C(O)=O; c1cc(cnc
    1)C(O)SCC(C(=O)O)N; c1cc(cnc1)[C@@H](O)S
    C[C@@H](C(=O)O)N; N[C@@H](CS[C@H](O)c1cc
    cnc1)C(O)=O; O=C(O)C(N)CSC(O)c1cccnc1    		 S-[(S)-hydroxy(pyridin-3-yl)methyl]-L-cysteine
    25767
    JJL
    ZINC000058650374    		 0 C10 H14 N2 O4 S InChI=1S/C10H14N2O4S/c1-1
    6-7-2-6(3-12-4-7)10(15)17
    -5-8(11)9(13)14/h2-4,8,10
    ,15H,5,11H2,1H3,(H,13,14)
    /t8-,10-/m0/s1;
    ZARNOYAJRQCTEJ-WPRPVWTQSA-N    		 O=C(O)C(N)CSC(O)c1cncc(OC)c1; COc1cncc(c
    1)[CH](O)SC[CH](N)C(O)=O; COc1cc(cnc1)C(
    O)SCC(C(=O)O)N; COc1cc(cnc1)[C@@H](O)SC[
    C@@H](C(=O)O)N; COc1cncc(c1)[C@@H](O)SC[
    C@H](N)C(O)=O    		 S-[(S)-hydroxy(5-methoxypyridin-3-yl)methyl]-L-cysteine
    25768
    JJM
    CHEMBL1613442
    ZINC000001298979    		 9 C13 H13 N5 InChI=1S/C13H13N5/c1-9-4-
    3-5-10(6-9)17-12-11-7-16-
    18(2)13(11)15-8-14-12/h3-
    8H,1-2H3,(H,14,15,17);
    MLUHWTUFJZKUST-UHFFFAOYSA-N    		 Cc1cccc(c1)Nc2c3cnn(c3ncn2)C; c32c(Nc1cc
    cc(C)c1)ncnc2n(nc3)C; Cn1ncc2c(Nc3cccc(C
    )c3)ncnc12    		 1-methyl-N-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    25769
    JJN    		 2 C22 H25 N3 O InChI=1S/C22H25N3O/c1-21(
    11-13-25(2)14-12-21)22-19
    (17-9-5-6-10-18(17)23-22)
    15-7-3-4-8-16(15)20(26)24
    -22/h3-10,19,23H,11-14H2,
    1-2H3,(H,24,26)/t19-,22+/
    m0/s1;
    WUVGOCFGNZMOJI-SIKLNZKXSA-N    		 CN1CCC(C)(CC1)[C]23NC(=O)c4ccccc4[CH]2c5
    ccccc5N3; CC1(CCN(CC1)C)C23C(c4ccccc4C(=
    O)N2)c5ccccc5N3; CC1(CCN(CC1)C)[C@@]23[C
    @@H](c4ccccc4C(=O)N2)c5ccccc5N3; CN1CCC(
    C)(CC1)[C@]23NC(=O)c4ccccc4[C@H]2c5ccccc
    5N3    		 (6~{a}~{R},11~{b}~{S})-6~{a}-(1,4-dimethylpiperidin-4-yl)-7,11~{b}-dihydro-6~{H}-indolo[2,3-c]isoquinolin-5-one
    25770
    JJO    		 1 C27 H23 Cl N4 O4 InChI=1S/C27H23ClN4O4/c28
    -16-24(33)31-21-10-4-11-2
    2(15-21)32(27(35)23-12-6-
    14-36-23)25(20-9-5-13-29-
    18-20)26(34)30-17-19-7-2-
    1-3-8-19/h1-15,18,25H,16-
    17H2,(H,30,34)(H,31,33)/t
    25-/m1/s1;
    ZBCFNEZKHPWOSY-RUZDIDTESA-N    		 c1ccc(cc1)CNC(=O)C(c2cccnc2)N(c3cccc(c3)
    NC(=O)CCl)C(=O)c4ccco4; ClCC(=O)Nc1cccc(
    c1)N([CH](C(=O)NCc2ccccc2)c3cccnc3)C(=O)
    c4occc4; O=C(N(C(c1cccnc1)C(=O)NCc1ccccc
    1)c1cccc(NC(=O)CCl)c1)c1ccco1; ClCC(=O)N
    c1cccc(c1)N([C@@H](C(=O)NCc2ccccc2)c3ccc
    nc3)C(=O)c4occc4; c1ccc(cc1)CNC(=O)[C@@H
    ](c2cccnc2)N(c3cccc(c3)NC(=O)CCl)C(=O)c4
    ccco4    		 N-[(1R)-2-(benzylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-[3-(2-chloroacetamido)phenyl]furan-2-carboxamide
    25771
    JJP    		 3 C15 H18 N2 O InChI=1S/C15H18N2O/c1-17-
    13-5-3-2-4-10(13)11-6-9-7
    -12(15(11)17)14(18)8-16-9
    /h2-5,9,12,14,16,18H,6-8H
    2,1H3/t9-,12+,14-/m1/s1;
    QCWXHFWRNWEAIH-LJWDBELGSA-N    		 Cn1c2ccccc2c3c1C4CC(C3)NCC4O; Cn1c2ccccc
    2c3C[C@@H]4C[C@@H]([C@H](O)CN4)c13; c1c2
    c4c(n(C)c2ccc1)C3C(CNC(C3)C4)O; Cn1c2ccc
    cc2c3C[CH]4C[CH]([CH](O)CN4)c13; Cn1c2cc
    ccc2c3c1[C@H]4C[C@@H](C3)NC[C@H]4O    		 (2S,5S,6R)-7-methyl-2,3,4,5,6,7-hexahydro-1H-2,6-methanoazocino[5,4-b]indol-5-ol
    25772
    JJQ    		 1 C14 H20 N2 InChI=1S/C14H20N2/c1-12(2
    )9-13(3)10-7-5-6-8-11(10)
    15-14(13,4)16-12/h5-8,15-
    16H,9H2,1-4H3/t13-,14-/m0
    /s1;
    DUUDIYIPNBFHFB-KBPBESRZSA-N    		 CC1(CC2(c3ccccc3NC2(N1)C)C)C; CC1(C)C[C]
    2(C)c3ccccc3N[C]2(C)N1; CC1(C)C[C@@]2(C)
    c3ccccc3N[C@@]2(C)N1; C[C@@]12CC(N[C@@]1
    (Nc3c2cccc3)C)(C)C    		 (3~{a}~{R},8~{b}~{S})-2,2,3~{a},8~{b}-tetramethyl-3,4-dihydro-1~{H}-pyrrolo[2,3-b]indole
    25773
    JJR    		 1 C18 H15 N5 O S InChI=1S/C18H15N5OS/c1-11
    -21-16(10-25-11)23-18-17-
    14(5-4-13(9-24)22-17)15(8
    -20-18)12-3-2-6-19-7-12/h
    2-8,10,24H,9H2,1H3,(H,20,
    23);
    BBZLVHAGWDSQFM-UHFFFAOYSA-N    		 Cc1nc(Nc2ncc(c3cccnc3)c3ccc(CO)nc23)cs1;
    Cc1nc(cs1)Nc2c3c(ccc(n3)CO)c(cn2)c4cccn
    c4; Cc1scc(Nc2ncc(c3cccnc3)c4ccc(CO)nc24
    )n1    		 {8-[(2-methyl-1,3-thiazol-4-yl)amino]-5-(pyridin-3-yl)-1,7-naphthyridin-2-yl}methanol
    25774
    JJS
    CHEMBL3617968
    ZINC000115645992    		 1 C20 H15 F3 N4 O2 InChI=1S/C20H15F3N4O2/c1-
    11-17(12(2)28)18(13-6-7-1
    5(9-24)25-10-13)26-19(29)
    27(11)16-5-3-4-14(8-16)20
    (21,22)23/h3-8,10,18H,1-2
    H3,(H,26,29)/t18-/m1/s1;
    PGIVGIFOWOVINL-GOSISDBHSA-N    		 CC(=O)C1=C(C)N(C(=O)N[CH]1c2ccc(nc2)C#N)
    c3cccc(c3)C(F)(F)F; CC1=C(C(NC(=O)N1c2cc
    cc(c2)C(F)(F)F)c3ccc(nc3)C#N)C(=O)C; CC1
    =C([C@H](NC(=O)N1c2cccc(c2)C(F)(F)F)c3cc
    c(nc3)C#N)C(=O)C; CC(=O)C1=C(C)N(C(=O)N[
    C@@H]1c2ccc(nc2)C#N)c3cccc(c3)C(F)(F)F    		 5-[(6R)-5-ethanoyl-4-methyl-2-oxidanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]pyridine-2-carbonitrile
    25775
    JJT    		 3 C12 H20 N4 O3 InChI=1S/C12H20N4O3/c13-8
    -1-2-10(16(7-8)12(18)19)1
    1(17)15-9-3-5-14-6-4-9/h9
    -10,13-14H,1-7H2,(H,15,17
    )(H,18,19)/t10-/m0/s1;
    ANYQJLWLEZXFBO-JTQLQIEISA-N    		 C1CC(=N)CN([C@@H]1C(=O)NC2CCNCC2)C(=O)O;
    OC(=O)N1CC(=N)CC[CH]1C(=O)NC2CCNCC2; OC
    (=O)N1CC(=N)CC[C@H]1C(=O)NC2CCNCC2; C1CC
    (=N)CN(C1C(=O)NC2CCNCC2)C(=O)O    		 (2~{S})-5-azanylidene-2-(piperidin-4-ylcarbamoyl)piperidine-1-carboxylic acid
    25776
    JJU
    CHEMBL5170406    		 2 C18 H12 F3 N3 O2 InChI=1S/C18H12F3N3O2/c1-
    23-9-14-13-8-10(17(25)26)
    2-7-15(13)24(16(14)22-23)
    12-5-3-11(4-6-12)18(19,20
    )21/h2-9H,1H3,(H,25,26);
    HUSMWXZHQVTDRU-UHFFFAOYSA-N    		 Cn1cc2c3cc(ccc3n(c2n1)c4ccc(cc4)C(F)(F)F
    )C(=O)O; Cn1cc2c3cc(ccc3n(c4ccc(cc4)C(F)
    (F)F)c2n1)C(O)=O    		 2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
    25777
    JJV
    CHEMBL3617972
    ZINC000113172125    		 2 C21 H15 F3 N4 O3 S InChI=1S/C21H15F3N4O3S/c1
    -12-17(11-26)19(16-7-6-13
    (10-25)8-18(16)32(2,30)31
    )27-20(29)28(12)15-5-3-4-
    14(9-15)21(22,23)24/h3-9,
    19H,1-2H3,(H,27,29)/t19-/
    m1/s1;
    WQASVWJQEKONLG-LJQANCHMSA-N    		 CC1=C(C(NC(=O)N1c2cccc(c2)C(F)(F)F)c3ccc
    (cc3S(=O)(=O)C)C#N)C#N; CC1=C(C#N)[C@H](
    NC(=O)N1c2cccc(c2)C(F)(F)F)c3ccc(cc3[S](
    C)(=O)=O)C#N; CC1=C([C@H](NC(=O)N1c2cccc
    (c2)C(F)(F)F)c3ccc(cc3S(=O)(=O)C)C#N)C#N
    ; CC1=C(C#N)[CH](NC(=O)N1c2cccc(c2)C(F)(
    F)F)c3ccc(cc3[S](C)(=O)=O)C#N    		 (6S)-6-(4-cyano-2-methylsulfonyl-phenyl)-4-methyl-2-oxidanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carbonitrile
    25778
    JJW    		 2 C17 H24 N4 O4 InChI=1S/C17H24N4O4/c1-2-
    24-7-8-25-13-5-3-12(4-6-1
    3)14-10-21(20-19-14)11-15
    -17(23)16(22)9-18-15/h3-6
    ,10,15-18,22-23H,2,7-9,11
    H2,1H3/t15-,16+,17-/m0/s1;
    NXQXJVDZMOHAEW-BBWFWOEESA-N    		 CCOCCOc1ccc(cc1)c2cn(nn2)CC3C(C(CN3)O)O;
    CCOCCOc1ccc(cc1)c2cn(C[CH]3NC[CH](O)[CH
    ]3O)nn2; CCOCCOc1ccc(cc1)c2cn(C[C@@H]3NC
    [C@@H](O)[C@H]3O)nn2; CCOCCOc1ccc(cc1)c2
    cn(nn2)C[C@H]3[C@@H]([C@@H](CN3)O)O    		 (2~{S},3~{S},4~{R})-2-[[4-[4-(2-ethoxyethoxy)phenyl]-1,2,3-triazol-1-yl]methyl]pyrrolidine-3,4-diol
    25779
    JJX
    ZINC000263620748    		 1 C29 H29 F3 N6 O2 InChI=1S/C29H29F3N6O2/c1-
    19(2)35-11-13-36(14-12-35
    )26(39)18-37-27(22-9-7-21
    (16-33)8-10-22)25(17-34)2
    0(3)38(28(37)40)24-6-4-5-
    23(15-24)29(30,31)32/h4-1
    0,15,19,27H,11-14,18H2,1-
    3H3/t27-/m1/s1;
    MJSBQGLWAKMDDF-HHHXNRCGSA-N    		 CC(C)N1CCN(CC1)C(=O)CN2[CH](c3ccc(cc3)C#
    N)C(=C(C)N(C2=O)c4cccc(c4)C(F)(F)F)C#N;
    CC1=C([C@H](N(C(=O)N1c2cccc(c2)C(F)(F)F)
    CC(=O)N3CCN(CC3)C(C)C)c4ccc(cc4)C#N)C#N;
    CC1=C(C(N(C(=O)N1c2cccc(c2)C(F)(F)F)CC(
    =O)N3CCN(CC3)C(C)C)c4ccc(cc4)C#N)C#N; CC
    (C)N1CCN(CC1)C(=O)CN2[C@H](c3ccc(cc3)C#N
    )C(=C(C)N(C2=O)c4cccc(c4)C(F)(F)F)C#N    		 (4R)-4-(4-cyanophenyl)-6-methyl-2-oxidanylidene-3-[2-oxidanylidene-2-(4-propan-2-ylpiperazin-1-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile
    25780
    JJY
    ZINC000000083459    		 4 C13 H13 N O2 InChI=1S/C13H13NO2/c15-12
    -5-1-3-10-8(12)7-9-11(14-
    10)4-2-6-13(9)16/h7H,1-6H
    2;
    ANTYWKFHKPMJLE-UHFFFAOYSA-N    		 c1c2c(nc3c1C(=O)CCC3)CCCC2=O; O=C1CCCc2n
    c3CCCC(=O)c3cc12; C2CC(c3cc1C(=O)CCCc1nc
    3C2)=O    		 3,4,6,7-tetrahydroacridine-1,8(2H,5H)-dione
    25781
    JJZ
    CHEMBL1084866
    ZINC000003083921    		 2 C25 H20 Cl N3 O2 InChI=1S/C25H20ClN3O2/c26
    -19-8-5-9-20(15-19)28-24(
    30)12-13-25(31)29-27-16-2
    3-21-10-3-1-6-17(21)14-18
    -7-2-4-11-22(18)23/h1-11,
    14-16H,12-13H2,(H,28,30)(
    H,29,31)/b27-16+;
    OJLFRDWWYAPUAJ-JVWAILMASA-N    		 c1ccc2c(c1)cc3ccccc3c2C=NNC(=O)CCC(=O)Nc
    4cccc(c4)Cl; Clc4cc(NC(=O)CCC(=O)N/N=C/c
    3c1ccccc1cc2ccccc23)ccc4; Clc1cccc(NC(=O
    )CCC(=O)NN=Cc2c3ccccc3cc4ccccc24)c1; Clc
    1cccc(NC(=O)CCC(=O)N\N=C\c2c3ccccc3cc4cc
    ccc24)c1    		 4-[2-(anthracen-9-ylmethylidene)hydrazino]-N-(3-chlorophenyl)-4-oxobutanamide
    25782
    JK0    		 2 C27 H31 N3 O3 InChI=1S/C27H31N3O3/c1-27
    (2,3)22-11-13-23(14-12-22
    )30(24(32)15-17-31)25(21-
    10-7-16-28-19-21)26(33)29
    -18-20-8-5-4-6-9-20/h4-14
    ,16,19,25,31H,15,17-18H2,
    1-3H3,(H,29,33)/t25-/m1/s
    1;
    IEQMNFUCIIDFPY-RUZDIDTESA-N    		 CC(C)(C)c1ccc(cc1)N(C(=O)CCO)C(c1cccnc1)
    C(=O)NCc1ccccc1; CC(C)(C)c1ccc(cc1)N([C@
    H](c2cccnc2)C(=O)NCc3ccccc3)C(=O)CCO; CC
    (C)(C)c1ccc(cc1)N(C(c2cccnc2)C(=O)NCc3cc
    ccc3)C(=O)CCO; CC(C)(C)c1ccc(cc1)N([CH](
    C(=O)NCc2ccccc2)c3cccnc3)C(=O)CCO; CC(C)
    (C)c1ccc(cc1)N([C@@H](C(=O)NCc2ccccc2)c3
    cccnc3)C(=O)CCO    		 N-[(1R)-2-(benzylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)-3-hydroxypropanamide
    25783
    JK1
    CHEMBL1233747
    ZINC000039232470    		 1 C26 H25 N5 O5 InChI=1S/C26H25N5O5/c1-34
    -22-13-19(14-23(35-2)24(2
    2)36-3)28-25(32)17-8-7-11
    -21(12-17)31-16-20(15-27-
    31)30-26(33)29-18-9-5-4-6
    -10-18/h4-16H,1-3H3,(H,28
    ,32)(H2,29,30,33);
    RQEFLPVRZJPIAZ-UHFFFAOYSA-N    		 O=C(Nc1cc(OC)c(OC)c(OC)c1)c2cccc(c2)n3nc
    c(c3)NC(=O)Nc4ccccc4; COc1cc(NC(=O)c2ccc
    c(c2)n3cc(NC(=O)Nc4ccccc4)cn3)cc(OC)c1OC
    ; COc1cc(cc(c1OC)OC)NC(=O)c2cccc(c2)n3cc
    (cn3)NC(=O)Nc4ccccc4    		 3-{4-[(phenylcarbamoyl)amino]-1H-pyrazol-1-yl}-N-(3,4,5-trimethoxyphenyl)benzamide;
    3-(4-(3-phenylureido)-1H-pyrazol-1-yl)-N-(3,4,5-trimethoxyphenyl)benzamide
    25784
    JK2
    CHEMBL1233748
    ZINC000039232571    		 1 C29 H25 F N4 O4 InChI=1S/C29H25FN4O4/c1-3
    6-26-15-21(16-27(37-2)28(
    26)38-3)33-29(35)18-7-6-8
    -22(14-18)34-25-12-11-20(
    13-19(25)17-31-34)32-24-1
    0-5-4-9-23(24)30/h4-17,32
    H,1-3H3,(H,33,35);
    GYQLVKWGHKBDMP-UHFFFAOYSA-N    		 Fc1ccccc1Nc2cc3c(cc2)n(nc3)c5cc(C(=O)Nc4
    cc(OC)c(OC)c(OC)c4)ccc5; COc1cc(cc(c1OC)
    OC)NC(=O)c2cccc(c2)n3c4ccc(cc4cn3)Nc5ccc
    cc5F; COc1cc(NC(=O)c2cccc(c2)n3ncc4cc(Nc
    5ccccc5F)ccc34)cc(OC)c1OC    		 3-{5-[(2-fluorophenyl)amino]-1H-indazol-1-yl}-N-(3,4,5-trimethoxyphenyl)benzamide
    25785
    JK3
    CHEMBL1233749
    DB08021
    ZINC000039258074    		 1 C18 H17 Br Cl N3 O2 InChI=1S/C18H17BrClN3O2/c
    1-2-8-22-9-11-23(12-10-22
    )17-13(20)4-3-5-14(17)21-
    18(24)15-6-7-16(19)25-15/
    h1,3-7H,8-12H2,(H,21,24);
    MEFJFXHHHNDHEN-UHFFFAOYSA-N    		 O=C(Nc2cccc(Cl)c2N1CCN(CC#C)CC1)c3oc(Br)
    cc3; C#CCN1CCN(CC1)c2c(cccc2Cl)NC(=O)c3c
    cc(o3)Br; Clc1cccc(NC(=O)c2oc(Br)cc2)c1N
    3CCN(CC3)CC#C    		 5-bromo-N-(3-chloro-2-(4-(prop-2-ynyl)piperazin-1-yl)phenyl)furan-2-carboxamide
    25786
    JK4
    CHEMBL1824859
    ZINC000072180060    		 2 C21 H26 F4 N4 O InChI=1S/C21H26F4N4O/c1-1
    3-7-15(29-19(26)8-13)9-14
    -10-28-11-18(14)30-6-5-27
    -12-21(24,25)16-3-2-4-17(
    22)20(16)23/h2-4,7-8,14,1
    8,27-28H,5-6,9-12H2,1H3,(
    H2,26,29)/t14-,18+/m1/s1;
    SGDIVHJKRFAKAS-KDOFPFPSSA-N    		 Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCC(F)(F
    )c3cccc(F)c3F)c1; Fc1cccc(c1F)C(F)(F)CNC
    COC2C(CNC2)Cc3nc(N)cc(c3)C; Cc1cc(nc(c1)
    N)CC2CNCC2OCCNCC(c3cccc(c3F)F)(F)F; Cc1c
    c(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCNCC(c3ccc
    c(c3F)F)(F)F; Cc1cc(N)nc(C[CH]2CNC[CH]2O
    CCNCC(F)(F)c3cccc(F)c3F)c1    		 6-{[(3R,4R)-4-(2-{[2-(2,3-difluorophenyl)-2,2-difluoroethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
    25787
    JK5
    CHEMBL1824858
    ZINC000072180949    		 2 C21 H26 Cl F3 N4 O InChI=1S/C21H26ClF3N4O/c1
    -13-4-18(29-20(26)5-13)6-
    14-10-28-11-19(14)30-3-2-
    27-12-21(24,25)15-7-16(22
    )9-17(23)8-15/h4-5,7-9,14
    ,19,27-28H,2-3,6,10-12H2,
    1H3,(H2,26,29)/t14-,19+/m
    1/s1;
    WCMZHGFWPJYQKM-KUHUBIRLSA-N    		 Fc1cc(cc(Cl)c1)C(F)(F)CNCCOC2C(CNC2)Cc3n
    c(N)cc(c3)C; Cc1cc(nc(c1)N)C[C@@H]2CNC[C
    @@H]2OCCNCC(c3cc(cc(c3)Cl)F)(F)F; Cc1cc(
    N)nc(C[CH]2CNC[CH]2OCCNCC(F)(F)c3cc(F)cc
    (Cl)c3)c1; Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2
    OCCNCC(F)(F)c3cc(F)cc(Cl)c3)c1; Cc1cc(nc
    (c1)N)CC2CNCC2OCCNCC(c3cc(cc(c3)Cl)F)(F)
    F    		 6-{[(3R,4R)-4-(2-{[2-(3-chloro-5-fluorophenyl)-2,2-difluoroethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
    25788
    JK6    		 4 C21 H14 N4 O InChI=1S/C21H14N4O/c1-2-1
    6-7-6-10-18(15-16)25-19(1
    1-13-22-25)21-20(26)12-14
    -24(23-21)17-8-4-3-5-9-17
    /h1,3-15H;
    NWZBOILRLALTAS-UHFFFAOYSA-N    		 O=C1C=CN(N=C1c1ccnn1c1cccc(C#C)c1)c1cccc
    c1; C#Cc1cccc(c1)n2c(ccn2)C3=NN(C=CC3=O)
    c4ccccc4; O=C1C=CN(N=C1c2ccnn2c3cccc(c3)
    C#C)c4ccccc4    		 3-[1-(3-ethynylphenyl)-1H-pyrazol-5-yl]-1-phenylpyridazin-4(1H)-one
    25789
    JK7    		 2 C15 H17 N O3 InChI=1S/C15H17NO3/c17-12
    -11(16-15(18)8-4-3-5-8)13
    -9-6-1-2-7-10(9)14(12)19-
    13/h1-2,6-8,11-14,17H,3-5
    H2,(H,16,18)/t11-,12-,13-
    ,14+/m0/s1;
    NITMPJPGMLLPTI-XDQVBPFNSA-N    		 C4C(C(NC1C(C2c3ccccc3C1O2)O)=O)CC4; c1cc
    c2c(c1)C3C(C(C2O3)O)NC(=O)C4CCC4; c1ccc2
    c(c1)[C@H]3[C@H]([C@@H]([C@@H]2O3)O)NC(=
    O)C4CCC4; O[C@H]1[C@H](NC(=O)C2CCC2)[C@H
    ]3O[C@@H]1c4ccccc34; O[CH]1[CH](NC(=O)C2
    CCC2)[CH]3O[CH]1c4ccccc34    		 N-[(1S,2S,3S,4R)-3-hydroxy-1,2,3,4-tetrahydro-1,4-epoxynaphthalen-2-yl]cyclobutanecarboxamide
    25790
    JK8
    CHEMBL4445556    		 27 C21 H17 Cl N2 O2 InChI=1S/C21H17ClN2O2/c22
    -18-9-5-4-8-16(18)15-10-1
    1-19-17(12-15)21(24-26-19
    )25-20(13-23)14-6-2-1-3-7
    -14/h1-12,20H,13,23H2/t20
    -/m0/s1;
    HHSLFPVGKCXEOG-FQEVSTJZSA-N    		 NC[CH](Oc1noc2ccc(cc12)c3ccccc3Cl)c4cccc
    c4; NC[C@H](Oc1noc2ccc(cc12)c3ccccc3Cl)c
    4ccccc4; c1ccc(cc1)C(CN)Oc2c3cc(ccc3on2)
    c4ccccc4Cl; c1ccc(cc1)[C@H](CN)Oc2c3cc(c
    cc3on2)c4ccccc4Cl    		 (2~{R})-2-[[5-(2-chlorophenyl)-1,2-benzoxazol-3-yl]oxy]-2-phenyl-ethanamine
    25791
    JK9
    ZINC000008632712    		 3 C12 H11 N O InChI=1S/C12H11NO/c1-14-1
    2-4-2-10(3-5-12)11-6-8-13
    -9-7-11/h2-9H,1H3;
    BDXPUDLCSHDVGK-UHFFFAOYSA-N    		 COc1ccc(cc1)c2ccncc2 4-(4-methoxyphenyl)pyridine
    25792
    JKA    		 4 C9 H17 N O4 S InChI=1S/C9H17NO4S/c1-15(
    13,14)10-5-9(12)7-4-6(10)
    2-3-8(7)11/h6-9,11-12H,2-
    5H2,1H3/t6-,7-,8+,9-/m0/s
    1;
    CYNUYWOAYKVYAG-MAUMQABQSA-N    		 C[S](=O)(=O)N1C[CH](O)[CH]2C[CH]1CC[CH]2
    O; C[S](=O)(=O)N1C[C@H](O)[C@H]2C[C@@H]1
    CC[C@H]2O; C1C2C(CN(S(C)(=O)=O)C1CCC2O)O
    ; CS(=O)(=O)N1C[C@@H]([C@H]2C[C@@H]1CC[C
    @H]2O)O; CS(=O)(=O)N1CC(C2CC1CCC2O)O    		 (1S,4R,5S,6R)-2-(methylsulfonyl)-2-azabicyclo[3.3.1]nonane-4,6-diol
    25793
    JKB
    CHEMBL4460618    		 1 C18 H17 F N4 O5 InChI=1S/C18H17FN4O5/c19-
    14-3-1-13(2-4-14)12-20-7-
    9-21(10-8-20)18(24)16-6-5
    -15(22(25)26)11-17(16)23(
    27)28/h1-6,11H,7-10,12H2;
    ZPXJBWPENHAIHH-UHFFFAOYSA-N    		 [O-][N+](=O)c1ccc(C(=O)N2CCN(CC2)Cc3ccc(
    F)cc3)c(c1)[N+]([O-])=O; c1cc(ccc1CN2CCN
    (CC2)C(=O)c3ccc(cc3[N+](=O)[O-])[N+](=O)
    [O-])F    		 (2,4-dinitrophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
    25794
    JKC
    ZINC000002384791    		 0 C13 H18 N2 O4 InChI=1S/C13H18N2O4/c14-1
    1(12(16)17)7-4-8-15-13(18
    )19-9-10-5-2-1-3-6-10/h1-
    3,5-6,11H,4,7-9,14H2,(H,1
    5,18)(H,16,17)/t11-/m0/s1;
    VULSXQYFUHKBAN-NSHDSACASA-N    		 N[CH](CCCNC(=O)OCc1ccccc1)C(O)=O; c1ccc(
    cc1)COC(=O)NCCCC(C(=O)O)N; c1ccc(cc1)COC
    (=O)NCCC[C@@H](C(=O)O)N; N[C@@H](CCCNC(=
    O)OCc1ccccc1)C(O)=O    		 (2S)-2-azanyl-5-(phenylmethoxycarbonylamino)pentanoic acid
    25795
    JKD    		 4 C24 H34 N12 InChI=1S/C24H34N12/c1-17-
    16-22-26-18(8-9-19-27-23(
    32(2)29-19)34-12-4-5-13-3
    4)31-36(22)21(25-17)11-10
    -20-28-24(33(3)30-20)35-1
    4-6-7-15-35/h16H,4-15H2,1
    -3H3;
    FIEXXJRFFPIQCD-UHFFFAOYSA-N    		 Cn1nc(CCc2nc3cc(C)nc(CCc4nc(N5CCCC5)n(C)
    n4)n3n2)nc1N1CCCC1; Cn1nc(CCc2nn3c(CCc4n
    n(C)c(n4)N5CCCC5)nc(C)cc3n2)nc1N6CCCC6;
    Cc1cc2nc(nn2c(n1)CCc3nc(n(n3)C)N4CCCC4)C
    Cc5nc(n(n5)C)N6CCCC6    		 (4R)-7-methyl-2,5-bis{2-[1-methyl-5-(pyrrolidin-1-yl)-1H-1,2,4-triazol-3-yl]ethyl}[1,2,4]triazolo[1,5-c]pyrimidine
    25796
    JKE
    CHEMBL119888
    DB14026
    ZINC000000284503    		 4 C7 H6 O2 S InChI=1S/C7H6O2S/c8-7(9)5
    -3-1-2-4-6(5)10/h1-4,10H,
    (H,8,9);
    NBOMNTLFRHMDEZ-UHFFFAOYSA-N    		 OC(=O)c1ccccc1S; c1ccc(c(c1)C(=O)O)S; O=
    C(O)c1ccccc1S    		 2-sulfanylbenzoic acid
    25797
    JKF
    ZINC000049087971    		 4 C28 H22 Cl F2 N3 O2 InChI=1S/C28H22ClF2N3O2/c
    1-33-16-32-15-25(33)28(36
    -3,17-7-10-19(29)11-8-17)
    18-9-12-24-20(13-18)21(14
    -26(35)34(24)2)27-22(30)5
    -4-6-23(27)31/h4-16H,1-3H
    3/t28-/m1/s1;
    KVNUNQVIQXLHFU-MUUNZHRXSA-N    		 Cn1cncc1C(c2ccc(cc2)Cl)(c3ccc4c(c3)C(=CC
    (=O)N4C)c5c(cccc5F)F)OC; CO[C](c1ccc(Cl)
    cc1)(c2ccc3N(C)C(=O)C=C(c3c2)c4c(F)cccc4
    F)c5cncn5C; CO[C@](c1ccc(Cl)cc1)(c2ccc3N
    (C)C(=O)C=C(c3c2)c4c(F)cccc4F)c5cncn5C;
    Cn1cncc1[C@@](c2ccc(cc2)Cl)(c3ccc4c(c3)C
    (=CC(=O)N4C)c5c(cccc5F)F)OC; Clc1ccc(cc1
    )C(OC)(c4ccc2c(C(=CC(=O)N2C)c3c(F)cccc3F
    )c4)c5cncn5C    		 6-[(R)-(4-chlorophenyl)(methoxy)(1-methyl-1H-imidazol-5-yl)methyl]-4-(2,6-difluorophenyl)-1-methylquinolin-2(1H)-one
    25798
    JKG
    ZINC000000040682    		 4 C12 H13 N O S InChI=1S/C12H13NOS/c14-11
    -5-3-10(4-6-11)8-13-9-12-
    2-1-7-15-12/h1-7,13-14H,8
    -9H2;
    DIFCPBCZKFGYPB-UHFFFAOYSA-N    		 c1cc(sc1)CNCc2ccc(cc2)O; c2c(CNCc1cccs1)
    ccc(c2)O; Oc1ccc(CNCc2sccc2)cc1    		 4-({[(thiophen-2-yl)methyl]amino}methyl)phenol
    25799
    JKH    		 0 C5 H11 N2 O2 InChI=1S/C5H10N2O2/c6-3-1
    -4(5(8)9)7-2-3/h3-4,7H,1-
    2,6H2,(H,8,9)/p+1/t3-,4-/
    m0/s1;
    SHINASQYHDCLEU-IMJSIDKUSA-O    		 C1C(CNC1C(=O)O)[NH3+]; [NH3+][C@@H]1CN[C
    @@H](C1)C(O)=O; C1[C@@H](CN[C@@H]1C(=O)O
    )[NH3+]; [NH3+][CH]1CN[CH](C1)C(O)=O    		 4-amino-Proline
    25800
    JKI    		 0 C17 H13 Br N2 O2 S InChI=1S/C17H13BrN2O2S/c1
    8-14-7-9-16(10-8-14)23(21
    ,22)20-15-5-3-4-13(12-15)
    17-6-1-2-11-19-17/h1-12,2
    0H;
    FVCLFXCNULYHND-UHFFFAOYSA-N    		 Brc1ccc(cc1)[S](=O)(=O)Nc2cccc(c2)c3cccc
    n3; c1ccnc(c1)c2cccc(c2)NS(=O)(=O)c3ccc(
    cc3)Br    		 4-bromanyl-~{N}-(3-pyridin-2-ylphenyl)benzenesulfonamide
    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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