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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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    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    30601
    K70    		 4 C19 H16 N3 O2 S InChI=1S/C19H15N3O2S/c23-
    19(21-24)14-9-7-13(8-10-1
    4)12-22-15-4-1-2-5-16(15)
    25-17-6-3-11-20-18(17)22/
    h1-11,25H,12H2,(H-,21,23,
    24)/p+1;
    AIQWDXVAECMLSN-UHFFFAOYSA-O    		 C(=O)(NO)c4ccc(C[n+]3c1ccccc1sc2cccnc23)
    cc4; c1cc2c(nc1)[N+](=C3C=CC=CC3=S2)Cc4c
    cc(cc4)C(=O)NO; ONC(=O)c1ccc(C[N+]2=C3C=
    CC=CC3=[SH]c4cccnc24)cc1    		 10-{[4-(hydroxycarbamoyl)phenyl]methyl}-5lambda~4~-pyrido[3,2-b][1,4]benzothiazin-10-ium
    30602
    K71    		 2 C9 H16 O8 InChI=1S/C9H16O8/c1-16-5-
    2-9(15,8(13)14)17-7(6(5)1
    2)4(11)3-10/h4-7,10-12,15
    H,2-3H2,1H3,(H,13,14)/t4-
    ,5-,6-,7-,9-/m1/s1;
    WLRWVSRKOWICBL-DMKSXPFUSA-N    		 CO[C@@H]1C[C@@](O)(O[C@H]([C@H](O)CO)[C@
    @H]1O)C(O)=O; CO[CH]1C[C](O)(O[CH]([CH](
    O)CO)[CH]1O)C(O)=O; COC1CC(O)(C(O)=O)OC(
    C1O)C(CO)O; CO[C@@H]1C[C@@](O[C@@H]([C@@
    H]1O)[C@@H](CO)O)(C(=O)O)O; COC1CC(OC(C1
    O)C(CO)O)(C(=O)O)O    		 3-deoxy-4-O-methyl-alpha-D-manno-oct-2-ulopyranosonic acid
    30603
    K72    		 2 C17 H20 F3 N InChI=1S/C17H20F3N/c1-2-1
    1-21-12-9-15(10-13-21)4-3
    -14-5-7-16(8-6-14)17(18,1
    9)20/h2-8,11,15H,9-10,12-
    13H2,1H3/b4-3+,11-2+;
    ONJVYKXNJUTMAU-FRKQTSRXSA-N    		 CC=CN1CCC(CC1)C=Cc2ccc(cc2)C(F)(F)F; C\C
    =C\N1CCC(CC1)\C=C\c2ccc(cc2)C(F)(F)F; C/
    C=C/N1CCC(CC1)/C=C/c2ccc(cc2)C(F)(F)F    		 1-[(~{E})-prop-1-enyl]-4-[(~{E})-2-[4-(trifluoromethyl)phenyl]ethenyl]piperidine
    30604
    K73
    CHEMBL4761989    		 2 C22 H28 N4 O2 InChI=1S/C22H28N4O2/c23-1
    4-17-8-10-18(11-9-17)15-2
    5-21(27)20-7-4-12-26(20)2
    2(28)19(24)13-16-5-2-1-3-
    6-16/h1-3,5-6,8-11,19-20H
    ,4,7,12-15,23-24H2,(H,25,
    27)/t19-,20+/m1/s1;
    MTUGEKUGFKKRIV-UXHICEINSA-N    		 NCc1ccc(CNC(=O)[CH]2CCCN2C(=O)[CH](N)Cc3
    ccccc3)cc1; NCc1ccc(CNC(=O)[C@@H]2CCCN2C
    (=O)[C@H](N)Cc3ccccc3)cc1; c1ccc(cc1)C[C
    @H](C(=O)N2CCC[C@H]2C(=O)NCc3ccc(cc3)CN)
    N; c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3ccc
    (cc3)CN)N    		 (2~{S})-~{N}-[[4-(aminomethyl)phenyl]methyl]-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]pyrrolidine-2-carboxamide
    30605
    K74
    ZINC000058649844    		 1 C11 H9 Br4 N3 O S InChI=1S/C11H9Br4N3OS/c1-
    16-4(19)3-20-11-17-9-7(14
    )5(12)6(13)8(15)10(9)18(1
    1)2/h3H2,1-2H3,(H,16,19);
    WQKFCQSISPMQST-UHFFFAOYSA-N    		 CNC(=O)CSc1nc2c(n1C)c(c(c(c2Br)Br)Br)Br;
    CNC(=O)CSc1nc2c(Br)c(Br)c(Br)c(Br)c2n1C    		 N-methyl-2-[(4,5,6,7-tetrabromo-1-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
    30606
    K75    		 1 C13 H14 N6 InChI=1S/C13H14N6/c1-3-4-
    8-7-5-10-11(19-13(15-2)18
    -10)6-9(7)17-12(14)16-8/h
    5-6,8H,1-2H3,(H3,14,16,17
    )(H2,15,18,19)/t8-/m1/s1;
    BBZKTHUVWQCRHC-MRVPVSSYSA-N    		 CNc1[nH]c2cc3N=C(N)N[C@H](C#CC)c3cc2n1;
    CC#C[C@@H]1c2cc3c(cc2N=C(N1)N)[nH]c(n3)N
    C; CNc1[nH]c2cc3N=C(N)N[CH](C#CC)c3cc2n1
    ; CC#CC1c2cc3c(cc2N=C(N1)N)[nH]c(n3)NC    		 (8~{R})-~{N}2-methyl-8-prop-1-ynyl-7,8-dihydro-3~{H}-imidazo[4,5-g]quinazoline-2,6-diamine
    30607
    K76
    ZINC000150296983    		 1 C16 H10 F8 N4 O InChI=1S/C16H10F8N4O/c17-
    14(18)6-27(7-14)12(29)1-2
    -28-8-25-13(26-28)9-3-10(
    15(19,20)21)5-11(4-9)16(2
    2,23)24/h1-5,8H,6-7H2/b2-
    1+;
    JCHAWRDHMUSLMM-OWOJBTEDSA-N    		 c1c(cc(cc1C(F)(F)F)C(F)(F)F)c2ncn(n2)C=C
    C(=O)N3CC(C3)(F)F; FC1(F)CN(C1)C(=O)\C=C
    \n2cnc(n2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F;
    O=C(\C=C/n1nc(nc1)c2cc(cc(c2)C(F)(F)F)C(
    F)(F)F)N3CC(F)(F)C3; FC1(F)CN(C1)C(=O)C=
    Cn2cnc(n2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F    		 (2E)-3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
    30608
    K78
    ZINC000230471897    		 1 C20 H26 Br N O InChI=1S/C20H26BrNO/c1-20
    (2,3)17-12-16(19(23)18(21
    )13-17)14-22-11-7-10-15-8
    -5-4-6-9-15/h4-6,8-9,12-1
    3,22-23H,7,10-11,14H2,1-3
    H3;
    LIVFSGNFBWATFT-UHFFFAOYSA-N    		 Brc1cc(cc(c1O)CNCCCc2ccccc2)C(C)(C)C; CC
    (C)(C)c1cc(c(c(c1)Br)O)CNCCCc2ccccc2; CC
    (C)(C)c1cc(Br)c(O)c(CNCCCc2ccccc2)c1    		 2-bromo-4-tert-butyl-6-{[(3-phenylpropyl)amino]methyl}phenol
    30609
    K79    		 4 C20 H11 F5 N4 O2 InChI=1S/C20H11F5N4O2/c21
    -12-4-5-16(15(22)10-12)29
    -17(6-8-26-29)19-18(30)7-
    9-28(27-19)13-2-1-3-14(11
    -13)31-20(23,24)25/h1-11H;
    CNHLFTIEEHORNI-UHFFFAOYSA-N    		 c1cc(cc(c1)OC(F)(F)F)N2C=CC(=O)C(=N2)c3c
    cnn3c4ccc(cc4F)F; Fc1ccc(n2nccc2C3=NN(C=
    CC3=O)c4cccc(OC(F)(F)F)c4)c(F)c1; FC(F)(
    F)Oc1cccc(c1)N1C=CC(=O)C(=N1)c1ccnn1c1cc
    c(F)cc1F    		 3-[1-(2,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1H)-one
    30610
    K7A
    ZINC000015446196    		 2 C6 H4 N2 O5 InChI=1S/C6H4N2O5/c9-2-1-
    7-3(5(10)11)4(8-2)6(12)13
    /h1H,(H,8,9)(H,10,11)(H,1
    2,13);
    IEFXAUUVZLXLNL-UHFFFAOYSA-N    		 c1c(nc(c(n1)C(=O)O)C(=O)O)O; OC(=O)c1ncc
    (O)nc1C(O)=O; c1(c(C(O)=O)ncc(n1)O)C(O)=
    O    		 5-hydroxypyrazine-2,3-dicarboxylic acid
    30611
    K7C    		 2 C25 H30 F N5 O InChI=1S/C25H30FN5O/c1-16
    -20(17-9-11-19(26)12-10-1
    7)21(24-28-30-31-29-24)23
    (25(15-32-2)13-5-6-14-25)
    27-22(16)18-7-3-4-8-18/h9
    -12,18H,3-8,13-15H2,1-2H3
    ,(H,28,29,30,31);
    LIYRSWZUQWQZTJ-UHFFFAOYSA-N    		 COCC1(CCCC1)c2nc(C3CCCC3)c(C)c(c4ccc(F)c
    c4)c2c5[nH]nnn5; Cc1c(c(c(nc1C2CCCC2)C3(
    CCCC3)COC)c4[nH]nnn4)c5ccc(cc5)F; Fc1ccc
    (cc1)c1c(c(nc(C2CCCC2)c1C)C1(COC)CCCC1)c
    1nnn[NH]1    		 (5P)-2-cyclopentyl-4-(4-fluorophenyl)-6-[1-(methoxymethyl)cyclopentyl]-3-methyl-5-(1H-tetrazol-5-yl)pyridine
    30612
    K7D    		 1 C16 H11 N O3 InChI=1S/C16H11NO3/c18-15
    -12-8-4-7-11(10-5-2-1-3-6
    -10)14(12)17-9-13(15)16(1
    9)20/h1-9H,(H,17,18)(H,19
    ,20);
    IYZQCKZKSCOMCY-UHFFFAOYSA-N    		 c3c(c1cccc2c1NC=C(C(=O)O)C2=O)cccc3; OC(
    =O)C1=CNc2c(cccc2c3ccccc3)C1=O; c1ccc(cc
    1)c2cccc3c2NC=C(C3=O)C(=O)O    		 4-oxo-8-phenyl-1,4-dihydroquinoline-3-carboxylic acid
    30613
    K7E    		 1 Cu4 H S2 InChI=1S/4Cu.H2S.S/h;;;;1
    H2;/q;;;+1;;/p-1;
    HNDPNHLKTCWFEP-UHFFFAOYSA-M    		 S[Cu]S([Cu])([Cu])[Cu]; S[Cu][S]([Cu])([
    Cu])[Cu]    		 sulfanyl-(tricuprio-$l^{4}-sulfanyl)copper
    30614
    K7F
    CHEMBL4873054    		 1 C31 H31 N7 O2 InChI=1S/C31H31N7O2/c1-20
    -15-23(17-32)16-21(2)28(2
    0)40-30-27(24-7-11-34-12-
    8-24)18-35-31(37-30)36-26
    -9-13-38(14-10-26)19-22-3
    -5-25(6-4-22)29(33)39/h3-
    8,11-12,15-16,18,26H,9-10
    ,13-14,19H2,1-2H3,(H2,33,
    39)(H,35,36,37);
    VMVRZYRSNHFXGE-UHFFFAOYSA-N    		 Cc1cc(cc(C)c1Oc2nc(NC3CCN(CC3)Cc4ccc(cc4
    )C(N)=O)ncc2c5ccncc5)C#N; Cc1cc(cc(c1Oc2
    c(cnc(n2)NC3CCN(CC3)Cc4ccc(cc4)C(=O)N)c5
    ccncc5)C)C#N; NC(=O)c1ccc(cc1)CN2CCC(CC2
    )Nc5nc(Oc3c(cc(cc3C)C#N)C)c(c4ccncc4)cn5    		 4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)-5-(pyridin-4-yl)pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzamide
    30615
    K7G    		 2 C18 H11 Cl N2 O S InChI=1S/C18H11ClN2OS/c19
    -15-9-5-4-8-13(15)17(22)1
    4(10-20)18-21-16(11-23-18
    )12-6-2-1-3-7-12/h1-9,11,
    21H/b18-14-;
    VBXLZVRONLPCMO-JXAWBTAJSA-N    		 c1ccc(cc1)C2=CSC(=C(C#N)C(=O)c3ccccc3Cl)
    N2; Clc1ccccc1C(=O)/C(C#N)=C2/NC(=CS2)c3
    ccccc3; c1(c(cccc1)Cl)C(/C(C#N)=C2/NC(=C
    S2)c3ccccc3)=O; c1ccc(cc1)C2=CS/C(=C(/C#
    N)\C(=O)c3ccccc3Cl)/N2; Clc1ccccc1C(=O)C
    (C#N)=C2NC(=CS2)c3ccccc3    		 thiapronil;
    (2Z)-3-(2-chlorophenyl)-3-oxo-2-(4-phenyl-1,3-thiazol-2(3H)-ylidene)propanenitrile
    30616
    K7H
    CHEMBL4645921    		 1 C10 H12 N6 InChI=1S/C10H12N6/c1-12-1
    0-15-7-2-5-4-13-9(11)14-6
    (5)3-8(7)16-10/h2-3H,4H2,
    1H3,(H3,11,13,14)(H2,12,1
    5,16);
    WOZSIFRDDMKMGG-UHFFFAOYSA-N    		 CNc1[nH]c2cc3N=C(N)NCc3cc2n1; CNc1[nH]c2
    cc3c(cc2n1)CNC(=N3)N    		 ~{N}2-methyl-7,8-dihydro-3~{H}-imidazo[4,5-g]quinazoline-2,6-diamine
    30617
    K7I
    DB08038
    ZINC000053683343    		 2 C16 H25 N3 O3 InChI=1S/C16H25N3O3/c1-10
    (17)15(21)18-11(2)16(22)1
    9-14(12(3)20)9-13-7-5-4-6
    -8-13/h4-8,10-12,14,20H,9
    ,17H2,1-3H3,(H,18,21)(H,1
    9,22)/t10-,11-,12+,14-/m0
    /s1;
    CPAOOGAUUDSJCS-FMSGJZPZSA-N    		 CC(C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(C)N)O;
    C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1
    ccccc1)[C@@H](C)O; O=C(NC(C(=O)NC(Cc1ccc
    cc1)C(O)C)C)C(N)C; C[CH](N)C(=O)N[CH](C)
    C(=O)N[CH](Cc1ccccc1)[CH](C)O; C[C@H]([C
    @H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](
    C)N)O    		 L-alanyl-N-[(1S,2R)-1-benzyl-2-hydroxypropyl]-L-alaninamide;
    ALA-ALA-PHE-CHLOROMETHYL KETONE
    30618
    K7J
    ZINC000098207906    		 3 C25 H35 Cl N4 O7 InChI=1S/C25H35ClN4O7/c1-
    15(27-21(32)10-11-22(33)3
    4)23(35)28-16(2)25(37)30-
    12-6-9-19(30)24(36)29-18(
    20(31)14-26)13-17-7-4-3-5
    -8-17/h3-5,7-8,15-16,18-2
    0,31H,6,9-14H2,1-2H3,(H,2
    7,32)(H,28,35)(H,29,36)(H
    ,33,34)/t15-,16-,18-,19-,
    20+/m0/s1;
    NDDWTTUSJLUGKF-CZKCSJLSSA-N    		 CC(C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(Cc2cccc
    c2)C(CCl)O)NC(=O)CCC(=O)O; C[C@@H](C(=O)
    N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C
    c2ccccc2)[C@@H](CCl)O)NC(=O)CCC(=O)O; C[
    CH](NC(=O)CCC(O)=O)C(=O)N[CH](C)C(=O)N1C
    CC[CH]1C(=O)N[CH](Cc2ccccc2)[CH](O)CCl;
    C[C@H](NC(=O)CCC(O)=O)C(=O)N[C@@H](C)C(=
    O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)[C@H
    ](O)CCl; O=C(NC(Cc1ccccc1)C(O)CCl)C2N(C(
    =O)C(NC(=O)C(NC(=O)CCC(=O)O)C)C)CCC2    		 N-(3-carboxypropanoyl)-L-alanyl-L-alanyl-N-[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]-L-prolinamide;
    SUCCINYL-ALA-ALA-PRO-PHE-CHLOROMETHYL KETONE
    30619
    K7K    		 0 C19 H26 N3 O6 P InChI=1S/C19H26N3O6P/c1-2
    -3-4-5-12-29(26,27-13-14(
    20)19(24)25)28-16-9-7-11-
    22-18(16)17-15(23)8-6-10-
    21-17/h6-11,14,23H,2-5,12
    -13,20H2,1H3,(H,24,25)/t1
    4-,29-/m0/s1;
    XBHSCEFLQPYSRV-MMEWPQADSA-N    		 CCCCCC[P](=O)(OC[CH](N)C(O)=O)Oc1cccnc1c
    2ncccc2O; CCCCCC[P@](=O)(OC[C@@H](C(=O)O
    )N)Oc1cccnc1c2c(cccn2)O; CCCCCC[P@](=O)(
    OC[C@H](N)C(O)=O)Oc1cccnc1c2ncccc2O; CCC
    CCCP(=O)(OCC(C(=O)O)N)Oc1cccnc1c2c(cccn2
    )O    		 2-azanyl-3-[hexyl-[2-(3-oxidanylpyridin-2-yl)pyridin-3-yl]oxy-phosphoryl]oxy-propanal
    30620
    K7L
    ZINC000100006169    		 3 C6 H5 N3 O2 InChI=1S/C6H5N3O2/c10-4-3
    -5(11)9-2-1-7-6(9)8-4/h1-
    3,11H,(H,7,8,10);
    BELWUABPSOOYPK-UHFFFAOYSA-N    		 Oc1nc2nccn2c(O)c1; c1cn2c(cc(nc2n1)O)O;
    Oc1cc(O)n2ccnc2n1    		 (4S)-imidazo[1,2-a]pyrimidine-5,7-diol
    30621
    K7M
    ZINC000002020043    		 3 C9 H13 N O InChI=1S/C9H13NO/c1-8(10-
    11)7-9-5-3-2-4-6-9/h2-6,8
    ,10-11H,7H2,1H3/t8-/m1/s1;
    LPZRPPBVFGJUOJ-MRVPVSSYSA-N    		 CC(Cc1ccccc1)NO; C[CH](Cc1ccccc1)NO; C[C
    @H](Cc1ccccc1)NO; c1ccccc1CC(C)NO    		 (2R)-N-hydroxy-1-phenylpropan-2-amine;
    N-(1-phenylpropan-2-yl)hydroxylamine
    30622
    K7N    		 3 C16 H17 N5 S InChI=1S/C16H17N5S/c17-6-
    7-21-9-13(20-10-21)15-12(
    8-14(22-15)16(18)19)11-4-
    2-1-3-5-11/h1-5,8-10H,6-7
    ,17H2,(H3,18,19);
    GUDUPRUYKRGSAE-UHFFFAOYSA-N    		 [H]/N=C(\c1cc(c(s1)c2cn(cn2)CCN)c3ccccc3
    )/N; c1ccc(cc1)c2cc(sc2c3cn(cn3)CCN)C(=N
    )N; NCCn1cnc(c1)c2sc(cc2c3ccccc3)C(N)=N    		 5-[1-(2-azanylethyl)imidazol-4-yl]-4-phenyl-thiophene-2-carboximidamide
    30623
    K7O    		 4 C18 H17 Cl2 N5 InChI=1S/C18H17Cl2N5/c1-9
    -4-5-14-17(10(9)2)22-15(2
    1-14)6-7-16-23-18-13(20)8
    -12(19)11(3)25(18)24-16/h
    4-5,8H,6-7H2,1-3H3,(H,21,
    22);
    BUQSBPCTFGCKNZ-UHFFFAOYSA-N    		 Cc1ccc2nc([NH]c2c1C)CCc1nc2c(Cl)cc(Cl)c(
    C)n2n1; Cc1ccc2c(c1C)[nH]c(n2)CCc3nc4c(c
    c(c(n4n3)C)Cl)Cl; Cc1ccc2nc(CCc3nn4c(C)c
    (Cl)cc(Cl)c4n3)[nH]c2c1C    		 (4R)-6,8-dichloro-2-[2-(6,7-dimethyl-1H-benzimidazol-2-yl)ethyl]-5-methyl[1,2,4]triazolo[1,5-a]pyridine
    30624
    K7P
    CHEMBL5395672    		 2 C12 H17 N O7 S2 InChI=1S/C12H17NO7S2/c13-
    22(18,19)7-3-1-6(2-4-7)21
    -12-11(17)10(16)9(15)8(5-
    14)20-12/h1-4,8-12,14-17H
    ,5H2,(H2,13,18,19)/t8-,9-
    ,10+,11-,12+/m1/s1;
    NIQIGNHEHFIPGG-ZIQFBCGOSA-N    		 c1cc(ccc1S[C@H]2[C@@H]([C@H]([C@@H]([C@H
    ](O2)CO)O)O)O)S(=O)(=O)N; N[S](=O)(=O)c1
    ccc(S[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)
    cc1; N[S](=O)(=O)c1ccc(S[C@@H]2O[C@H](CO
    )[C@@H](O)[C@H](O)[C@H]2O)cc1; c1cc(ccc1
    SC2C(C(C(C(O2)CO)O)O)O)S(=O)(=O)N    		 4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanylbenzenesulfonamide;
    4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)thio)benzenesulfonamide
    30625
    K7Q    		 2 C13 H16 N4 O2 S InChI=1S/C13H16N4O2S/c1-1
    9-9-3-2-7(13(18)17-5-4-14
    )8-6-10(12(15)16)20-11(8)
    9/h2-3,6H,4-5,14H2,1H3,(H
    3,15,16)(H,17,18);
    WRRHKUDSYQSTFX-UHFFFAOYSA-N    		 COc1ccc(C(=O)NCCN)c2cc(sc12)C(N)=N; [H]/
    N=C(/c1cc2c(ccc(c2s1)OC)C(=O)NCCN)\N; CO
    c1ccc(c2c1sc(c2)C(=N)N)C(=O)NCCN    		 ~{N}-(2-azanylethyl)-2-carbamimidoyl-7-methoxy-1-benzothiophene-4-carboxamide
    30626
    K7R
    ZINC000013266737    		 2 C17 H18 N4 O S InChI=1S/C17H18N4OS/c22-1
    5(9-12-5-8-23-11-12)21-7-
    2-3-13(10-21)16-14-4-1-6-
    18-17(14)20-19-16/h1,4-6,
    8,11,13H,2-3,7,9-10H2,(H,
    18,19,20)/t13-/m0/s1;
    YFQQTIRINPYCBC-ZDUSSCGKSA-N    		 c1cc2c([nH]nc2nc1)C3CCCN(C3)C(=O)Cc4ccsc
    4; O=C(Cc1cscc1)N2CCC[CH](C2)c3[nH]nc4nc
    ccc34; O=C(Cc1cscc1)N2CCC[C@@H](C2)c3[nH
    ]nc4ncccc34; c1cc2c([nH]nc2nc1)[C@H]3CCC
    N(C3)C(=O)Cc4ccsc4    		 1-[(3~{S})-3-(2~{H}-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-thiophen-3-yl-ethanone
    30627
    K7S    		 2 C23 H18 F3 N3 O2 InChI=1S/C23H18F3N3O2/c1-
    13-6-8-17(27-21(30)15-4-3
    -5-16(10-15)23(24,25)26)1
    2-18(13)14-7-9-20-19(11-1
    4)28-22(31)29(20)2/h3-12H
    ,1-2H3,(H,27,30)(H,28,31);
    UUDBNZHNESYAMK-UHFFFAOYSA-N    		 c1(cc2c(cc1)N(C)C(N2)=O)c4cc(NC(=O)c3ccc
    c(C(F)(F)F)c3)ccc4C; CN1C(=O)Nc2cc(ccc12
    )c3cc(NC(=O)c4cccc(c4)C(F)(F)F)ccc3C; Cc
    1ccc(cc1c2ccc3c(c2)NC(=O)N3C)NC(=O)c4ccc
    c(c4)C(F)(F)F    		 N-[4-methyl-3-(1-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)phenyl]-3-(trifluoromethyl)benzamide
    30628
    K7U
    CHEMBL5192809    		 9 C12 H13 F2 N3 InChI=1S/C12H13F2N3/c1-9-
    5-10(16-11(15)6-9)3-2-4-1
    7-7-12(13,14)8-17/h5-6H,4
    ,7-8H2,1H3,(H2,15,16);
    OJUWVNWEQOIPOJ-UHFFFAOYSA-N    		 Cc1cc(nc(N)c1)C#CCN1CC(F)(F)C1; Cc1cc(nc
    (c1)N)C#CCN2CC(C2)(F)F; Cc1cc(N)nc(c1)C#
    CCN2CC(F)(F)C2    		 6-[3-(3,3-difluoroazetidin-1-yl)prop-1-yn-1-yl]-4-methylpyridin-2-amine
    30629
    K7V
    ZINC000263620326    		 3 C6 H17 O21 P5 InChI=1S/C6H17O21P5/c7-1-
    2(23-28(8,9)10)4(25-30(14
    ,15)16)6(27-32(20,21)22)5
    (26-31(17,18)19)3(1)24-29
    (11,12)13/h1-7H,(H2,8,9,1
    0)(H2,11,12,13)(H2,14,15,
    16)(H2,17,18,19)(H2,20,21
    ,22)/t1-,2+,3-,4-,5+,6-;
    CTPQAXVNYGZUAJ-WJVUKCJRSA-N    		 O[C@@H]1[C@H](O[P](O)(O)=O)[C@@H](O[P](O
    )(O)=O)[C@@H](O[P](O)(O)=O)[C@@H](O[P](O
    )(O)=O)[C@@H]1O[P](O)(O)=O; [C@H]1([C@H]
    (C([C@H]([C@@H](C1O)OP(=O)(O)O)OP(=O)(O)
    O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O; C1(C
    (C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)
    O)OP(=O)(O)O)OP(=O)(O)O)O; O[CH]1[CH](O[
    P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O
    )(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)
    =O    		 neo-Inositol pentakisphosphate
    30630
    K7X
    CHEMBL5188870    		 1 C19 H17 Br F3 N3 O2 InChI=1S/C19H17BrF3N3O2/c
    1-4-26(13-7-5-6-11(2)8-13
    )15(27)10-28-18-14(9-24)1
    6(19(21,22)23)17(20)12(3)
    25-18/h5-8H,4,10H2,1-3H3;
    OFTSRQPYUSQTEG-UHFFFAOYSA-N    		 CCN(C(=O)COc1nc(C)c(Br)c(c1C#N)C(F)(F)F)
    c2cccc(C)c2; CCN(c1cccc(c1)C)C(=O)COc2c(
    c(c(c(n2)C)Br)C(F)(F)F)C#N    		 2-[5-bromanyl-3-cyano-6-methyl-4-(trifluoromethyl)pyridin-2-yl]oxy-~{N}-ethyl-~{N}-(3-methylphenyl)ethanamide
    30631
    K7Z
    CHEMBL4851585
    ZINC000033456175    		 5 C14 H18 Cl N O3 S InChI=1S/C14H18ClNO3S/c1-
    9(2)13(14(18)19)16-12(17)
    7-8-20-11-5-3-10(15)4-6-1
    1/h3-6,9,13H,7-8H2,1-2H3,
    (H,16,17)(H,18,19)/t13-/m
    0/s1;
    ZRYCUODJUIAJCI-ZDUSSCGKSA-N    		 CC(C)[C@H](NC(=O)CCSc1ccc(Cl)cc1)C(O)=O;
    CC(C)C(C(=O)O)NC(=O)CCSc1ccc(cc1)Cl; CC
    (C)[CH](NC(=O)CCSc1ccc(Cl)cc1)C(O)=O; CC
    (C)[C@@H](C(=O)O)NC(=O)CCSc1ccc(cc1)Cl    		 (2~{S})-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methyl-butanoic acid
    30632
    K80
    ZINC000095920551    		 2 C12 H17 N O2 InChI=1S/C12H17NO2/c1-7-3
    -5-9(6-4-7)10-12(15)11(14
    )8(2)13-10/h3-6,8,10-15H,
    1-2H3/t8-,10-,11+,12-/m0/
    s1;
    VSLJKQDKGOXAQN-IXLVHKGHSA-N    		 Cc1ccc(cc1)[C@H]2[C@@H]([C@@H]([C@@H](N2
    )C)O)O; C[C@@H]1N[C@H]([C@H](O)[C@@H]1O)
    c2ccc(C)cc2; OC2C(c1ccc(cc1)C)NC(C)C2O;
    Cc1ccc(cc1)C2C(C(C(N2)C)O)O; C[CH]1N[CH]
    ([CH](O)[CH]1O)c2ccc(C)cc2    		 (2S,3R,4S,5S)-2-methyl-5-(4-methylphenyl)pyrrolidine-3,4-diol
    30633
    K81
    CHEMBL4583691
    DB18865    		 4 C25 H25 F3 N4 O4 InChI=1S/C25H25F3N4O4/c1-
    16-2-3-19(30-24(34)17-4-5
    -29-21(12-17)25(26,27)28)
    15-20(16)18-13-22(32-6-9-
    35-10-7-32)31-23(14-18)36
    -11-8-33/h2-5,12-15,33H,6
    -11H2,1H3,(H,30,34);
    UEPXBTCUIIGYCY-UHFFFAOYSA-N    		 Cc1ccc(cc1c2cc(nc(c2)OCCO)N3CCOCC3)NC(=O
    )c4ccnc(c4)C(F)(F)F; c1(nc(OCCO)cc(c1)c2
    c(ccc(c2)NC(c3ccnc(c3)C(F)(F)F)=O)C)N4CC
    OCC4; Cc1ccc(NC(=O)c2ccnc(c2)C(F)(F)F)cc
    1c3cc(OCCO)nc(c3)N4CCOCC4    		 N-{3-[2-(2-hydroxyethoxy)-6-(morpholin-4-yl)pyridin-4-yl]-4-methylphenyl}-2-(trifluoromethyl)pyridine-4-carboxamide
    30634
    K82
    CHEMBL4117893    		 4 C10 H14 Cl N O InChI=1S/C10H14ClNO/c1-2-
    5-13-10-4-3-8(7-12)6-9(10
    )11/h3-4,6H,2,5,7,12H2,1H
    3;
    BVPLWEHIQIGKSU-UHFFFAOYSA-N    		 CCCOc1ccc(cc1Cl)CN; CCCOc1ccc(CN)cc1Cl;
    Clc1cc(CN)ccc1OCCC    		 1-(3-chloro-4-propoxyphenyl)methanamine
    30635
    K83
    CHEMBL457782
    ZINC000040860173    		 2 C28 H34 N2 O6 S InChI=1S/C28H34N2O6S/c1-2
    0(2)18-30(37(34,35)25-14-
    12-24(36-3)13-15-25)19-27
    (32)26(16-21-8-5-4-6-9-21
    )29-28(33)22-10-7-11-23(3
    1)17-22/h4-15,17,20,26-27
    ,31-32H,16,18-19H2,1-3H3,
    (H,29,33)/t26-,27+/m0/s1;
    QMZQZXVEFMMDKK-RRPNLBNLSA-N    		 COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)
    [CH](Cc2ccccc2)NC(=O)c3cccc(O)c3; O=S(=O
    )(N(CC(C)C)CC(O)C(NC(=O)c1cccc(O)c1)Cc2c
    cccc2)c3ccc(OC)cc3; CC(C)CN(CC(C(Cc1cccc
    c1)NC(=O)c2cccc(c2)O)O)S(=O)(=O)c3ccc(cc
    3)OC; CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1
    )NC(=O)c2cccc(c2)O)O)S(=O)(=O)c3ccc(cc3)
    OC; COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@
    @H](O)[C@H](Cc2ccccc2)NC(=O)c3cccc(O)c3    		 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]benzamide
    30636
    K84
    CHEMBL178563    		 2 C25 H37 N3 O2 InChI=1S/C25H37N3O2/c1-2-
    3-4-5-6-7-8-9-10-11-12-13
    -14-15-16-20-23(29)25-28-
    27-24(30-25)22-19-17-18-2
    1-26-22/h9-10,17-19,21H,2
    -8,11-16,20H2,1H3/b10-9-;
    SUSLQAWJWPTQHX-KTKRTIGZSA-N    		 CCCCCCCCC=CCCCCCCCC(=O)c1nnc(o1)c2ccccn2
    ; CCCCCCCC\C=C/CCCCCCCC(=O)c1oc(nn1)c2cc
    ccn2; CCCCCCCCC=CCCCCCCCC(=O)c1oc(nn1)c2
    ccccn2; CCCCCCCC/C=C\CCCCCCCC(=O)c1nnc(o
    1)c2ccccn2; O=C(c1nnc(o1)c2ncccc2)CCCCCC
    C\C=C/CCCCCCCC    		 (9Z)-1-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)octadec-9-en-1-one
    30637
    K85
    ZINC000095921015    		 5 C16 H18 F3 N3 O3 InChI=1S/C16H18F3N3O3/c1-
    10(2)25-14(23)4-5-22-9-20
    -15(21-22)11-6-12(16(17,1
    8)19)8-13(7-11)24-3/h6-10
    H,4-5H2,1-3H3;
    QJLVYXNWBWLHFD-UHFFFAOYSA-N    		 FC(F)(F)c2cc(c1ncn(n1)CCC(=O)OC(C)C)cc(O
    C)c2; CC(C)OC(=O)CCn1cnc(n1)c2cc(cc(c2)O
    C)C(F)(F)F; COc1cc(cc(c1)C(F)(F)F)c2ncn(
    CCC(=O)OC(C)C)n2    		 propan-2-yl 3-{3-[3-methoxy-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}propanoate;
    KPT-185
    30638
    K86
    CHEMBL957
    DB00559
    ZINC000001538857    		 1 C27 H29 N5 O6 S InChI=1S/C27H29N5O6S/c1-2
    7(2,3)18-10-12-19(13-11-1
    8)39(34,35)32-23-22(38-21
    -9-6-5-8-20(21)36-4)26(37
    -17-16-33)31-25(30-23)24-
    28-14-7-15-29-24/h5-15,33
    H,16-17H2,1-4H3,(H,30,31,
    32);
    GJPICJJJRGTNOD-UHFFFAOYSA-N    		 COc1ccccc1Oc2c(N[S](=O)(=O)c3ccc(cc3)C(C
    )(C)C)nc(nc2OCCO)c4ncccn4; CC(C)(C)c1ccc
    (cc1)S(=O)(=O)Nc2c(c(nc(n2)c3ncccn3)OCCO
    )Oc4ccccc4OC    		 4-tert-butyl-N-[6-(2-hydroxyethyloxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]benzenesulfonamide
    30639
    K87    		 1 C36 H38 N6 O6 S InChI=1S/C36H38N6O6S/c1-2
    3-11-9-12-24(2)30(23)39-2
    9(43)19-22-47-35-31(48-28
    -14-8-7-13-27(28)46-6)32(
    40-34(41-35)33-37-20-10-2
    1-38-33)42-49(44,45)26-17
    -15-25(16-18-26)36(3,4)5/
    h7-18,20-21H,19,22H2,1-6H
    3,(H,39,43)(H,40,41,42);
    MTNFANNLCUMCNB-UHFFFAOYSA-N    		 Cc1cccc(c1NC(=O)CCOc2c(c(nc(n2)c3ncccn3)
    NS(=O)(=O)c4ccc(cc4)C(C)(C)C)Oc5ccccc5OC
    )C; COc1ccccc1Oc2c(N[S](=O)(=O)c3ccc(cc3
    )C(C)(C)C)nc(nc2OCCC(=O)Nc4c(C)cccc4C)c5
    ncccn5    		 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]oxy-N-(2,6-dimethylphenyl)propanamide
    30640
    K88
    CHEMBL605003
    DB08039
    ZINC000003875028    		 1 C19 H21 N3 O3 S InChI=1S/C19H21N3O3S/c1-2
    2(2)26(24,25)14-7-8-18-15
    (11-14)16(19(23)21-18)10-
    13-9-12-5-3-4-6-17(12)20-
    13/h7-11,20H,3-6H2,1-2H3,
    (H,21,23)/b16-10-;
    LOGJQOUIVKBFGH-YBEGLDIGSA-N    		 CN(C)S(=O)(=O)c1ccc2c(c1)C(=Cc3cc4c([nH]
    3)CCCC4)C(=O)N2; CN(C)S(=O)(=O)c1ccc2c(c
    1)/C(=C/c3cc4c([nH]3)CCCC4)/C(=O)N2; O=S
    (=O)(c1cc\2c(cc1)NC(=O)C/2=C/c3cc4c(n3)C
    CCC4)N(C)C; CN(C)[S](=O)(=O)c1ccc2NC(=O)
    C(=C\c3[nH]c4CCCCc4c3)/c2c1; CN(C)[S](=O
    )(=O)c1ccc2NC(=O)C(=Cc3[nH]c4CCCCc4c3)c2
    c1    		 (3Z)-N,N-DIMETHYL-2-OXO-3-(4,5,6,7-TETRAHYDRO-1H-INDOL-2-YLMETHYLIDENE)-2,3-DIHYDRO-1H-INDOLE-5-SULFONAMIDE
    30641
    K89
    CHEMBL4533071    		 9 C18 H16 F4 N2 O4 S InChI=1S/C18H16F4N2O4S/c1
    9-13-2-1-10(18(26)23-11-8
    -14(20)17(22)15(21)9-11)7
    -16(13)29(27,28)24-5-3-12
    (25)4-6-24/h1-2,7-9,12,25
    H,3-6H2,(H,23,26);
    KKMFSVNFPUPGCA-UHFFFAOYSA-N    		 c1cc(c(cc1C(=O)Nc2cc(c(c(c2)F)F)F)S(=O)(
    =O)N3CCC(CC3)O)F; OC1CCN(CC1)[S](=O)(=O)
    c2cc(ccc2F)C(=O)Nc3cc(F)c(F)c(F)c3    		 4-fluoranyl-3-(4-oxidanylpiperidin-1-yl)sulfonyl-~{N}-[3,4,5-tris(fluoranyl)phenyl]benzamide
    30642
    K8A
    CHEMBL2425111
    ZINC000002523077    		 2 C6 H4 Br N5 InChI=1S/C6H4BrN5/c7-5-1-
    4(2-8-3-5)6-9-11-12-10-6/
    h1-3H,(H,9,10,11,12);
    XJGDASCALCDOQH-UHFFFAOYSA-N    		 Brc1cncc(c1)c2n[nH]nn2; Brc2cncc(c1nnnn1
    )c2; c1c(cncc1Br)c2n[nH]nn2    		 3-bromo-5-(2H-tetrazol-5-yl)pyridine
    30643
    K8B    		 2 C19 H29 N InChI=1S/C19H29N/c1-4-13-
    20-14-11-18(12-15-20)6-5-
    17-7-9-19(10-8-17)16(2)3/
    h4,7-10,13,16,18H,5-6,11-
    12,14-15H2,1-3H3/b13-4+;
    ZAGXDKMVGYZZKY-YIXHJXPBSA-N    		 C/C=C/N1CCC(CC1)CCc2ccc(cc2)C(C)C; CC=CN
    1CCC(CC1)CCc2ccc(cc2)C(C)C; C\C=C\N1CCC(
    CC1)CCc2ccc(cc2)C(C)C    		 4-[2-(4-propan-2-ylphenyl)ethyl]-1-[(~{E})-prop-1-enyl]piperidine
    30644
    K8C
    ZINC000002583498    		 1 C6 H6 N2 O S InChI=1S/C6H6N2OS/c1-10-6
    -7-3-2-5(4-9)8-6/h2-4H,1H
    3;
    QGJXHPACBLAFFJ-UHFFFAOYSA-N    		 CSc1nccc(n1)C=O; CSc1nccc(C=O)n1 2-methylsulfanylpyrimidine-4-carbaldehyde
    30645
    K8D    		 2 C9 H9 N O4 InChI=1S/C9H9NO4/c1-10-5-
    2-3-6(8(11)12)7(4-5)9(13)
    14/h2-4,10H,1H3,(H,11,12)
    (H,13,14);
    WIVUEBNYALSDOC-UHFFFAOYSA-N    		 CNc1ccc(c(c1)C(=O)O)C(=O)O; c1(cc(NC)ccc
    1C(O)=O)C(O)=O; CNc1ccc(C(O)=O)c(c1)C(O)
    =O    		 4-(methylamino)benzene-1,2-dicarboxylic acid
    30646
    K8F
    CHEMBL5204779    		 9 C12 H17 F2 N3 InChI=1S/C12H17F2N3/c1-9-
    5-10(16-11(15)6-9)3-2-4-1
    7-7-12(13,14)8-17/h5-6H,2
    -4,7-8H2,1H3,(H2,15,16);
    VXUPTLRCBSMECG-UHFFFAOYSA-N    		 Cc1cc(N)nc(CCCN2CC(F)(F)C2)c1; Cc1cc(nc(
    N)c1)CCCN1CC(F)(F)C1; Cc1cc(nc(c1)N)CCCN
    2CC(C2)(F)F    		 6-[3-(3,3-difluoroazetidin-1-yl)propyl]-4-methylpyridin-2-amine
    30647
    K8G
    CHEMBL2179898
    ZINC000000157056    		 2 C8 H5 N O6 InChI=1S/C8H5NO6/c10-7(11
    )5-2-1-4(9(14)15)3-6(5)8(
    12)13/h1-3H,(H,10,11)(H,1
    2,13);
    SLBQXWXKPNIVSQ-UHFFFAOYSA-N    		 C(O)(c1c(C(O)=O)ccc([N+](=O)[O-])c1)=O;
    OC(=O)c1ccc(cc1C(O)=O)[N+]([O-])=O; c1cc
    (c(cc1[N+](=O)[O-])C(=O)O)C(=O)O    		 4-nitrobenzene-1,2-dicarboxylic acid
    30648
    K8H
    CHEMBL4595238    		 1 C19 H28 N6 O3 InChI=1S/C19H28N6O3/c20-1
    6-12-2-9-25(17(12)23-11-2
    2-16)18-15(27)14(26)13(28
    -18)10-24-8-1-3-19(24)4-6
    -21-7-5-19/h2,9,11,13-15,
    18,21,26-27H,1,3-8,10H2,(
    H2,20,22,23)/t13-,14-,15-
    ,18-/m1/s1;
    RERIOYBALRXMSF-ATNYBXOESA-N    		 c1cn(c2c1c(ncn2)N)C3C(C(C(O3)CN4CCCC45CC
    NCC5)O)O; c1cn(c2c1c(ncn2)N)[C@H]3[C@@H]
    ([C@@H]([C@H](O3)CN4CCCC45CCNCC5)O)O; Nc
    1ncnc2n(ccc12)[CH]3O[CH](CN4CCCC45CCNCC5
    )[CH](O)[CH]3O; Nc1ncnc2n(ccc12)[C@@H]3O
    [C@H](CN4CCCC45CCNCC5)[C@@H](O)[C@H]3O    		 (2~{R},3~{R},4~{S},5~{R})-2-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(1,8-diazaspiro[4.5]decan-1-ylmethyl)oxolane-3,4-diol
    30649
    K8I
    CHEMBL5206992    		 4 C21 H21 F3 N4 O2 InChI=1S/C21H21F3N4O2/c1-
    12-5-4-6-14(9-12)27(3)20(
    30)18-17(29)7-8-28(18)19-
    15(11-25)16(21(22,23)24)1
    0-13(2)26-19/h4-6,9-10,17
    -18,29H,7-8H2,1-3H3/t17-,
    18+/m1/s1;
    YHMDHAMZFMNMTF-MSOLQXFVSA-N    		 CN(C(=O)[CH]1[CH](O)CCN1c2nc(C)cc(c2C#N)
    C(F)(F)F)c3cccc(C)c3; Cc1cccc(c1)N(C)C(=
    O)[C@@H]2[C@@H](CCN2c3c(c(cc(n3)C)C(F)(F
    )F)C#N)O; CN(C(=O)[C@@H]1[C@H](O)CCN1c2n
    c(C)cc(c2C#N)C(F)(F)F)c3cccc(C)c3; Cc1cc
    cc(c1)N(C)C(=O)C2C(CCN2c3c(c(cc(n3)C)C(F
    )(F)F)C#N)O    		 (2~{S},3~{R})-1-[3-cyano-6-methyl-4-(trifluoromethyl)pyridin-2-yl]-~{N}-methyl-~{N}-(3-methylphenyl)-3-oxidanyl-pyrrolidine-2-carboxamide
    30650
    K8J
    ZINC000001571174    		 2 C8 H5 F O4 InChI=1S/C8H5FO4/c9-4-1-2
    -5(7(10)11)6(3-4)8(12)13/
    h1-3H,(H,10,11)(H,12,13);
    OMCXTFVBNCFZMY-UHFFFAOYSA-N    		 OC(=O)c1ccc(F)cc1C(O)=O; c1cc(c(cc1F)C(=
    O)O)C(=O)O; c1(cc(ccc1C(O)=O)F)C(O)=O    		 4-fluorobenzene-1,2-dicarboxylic acid
    30651
    K8K
    CHEMBL4452233    		 2 C20 H17 F2 N5 O2 InChI=1S/C20H17F2N5O2/c21
    -13-9-12-6-7-15(19(28)25-
    17(12)14(22)10-13)23-20(2
    9)18-24-16(26-27-18)8-11-
    4-2-1-3-5-11/h1-5,9-10,15
    H,6-8H2,(H,23,29)(H,25,28
    )(H,24,26,27)/t15-/m0/s1;
    ATQAGKAMBISZQM-HNNXBMFYSA-N    		 c1ccc(cc1)Cc2nc([nH]n2)C(=O)N[C@H]3CCc4c
    c(cc(c4NC3=O)F)F; c1ccc(cc1)Cc2nc([nH]n2
    )C(=O)NC3CCc4cc(cc(c4NC3=O)F)F; Fc1cc(F)
    c2NC(=O)[CH](CCc2c1)NC(=O)c3[nH]nc(Cc4cc
    ccc4)n3; Fc1cc(F)c2NC(=O)[C@H](CCc2c1)NC
    (=O)c3[nH]nc(Cc4ccccc4)n3    		 ~{N}-[(3~{S})-7,9-bis(fluoranyl)-2-oxidanylidene-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3-(phenylmethyl)-1~{H}-1,2,4-triazole-5-carboxamide
    30652
    K8L
    ZINC000164564358    		 1 C6 H8 N2 O S InChI=1S/C6H8N2OS/c1-5(9)
    8-3-6-2-7-4-10-6/h2,4H,3H
    2,1H3,(H,8,9);
    RJXVMUHIPJEEJM-UHFFFAOYSA-N    		 CC(=O)NCc1cncs1; CC(=O)NCc1scnc1; O=C(C)
    NCc1cncs1    		 N-[(1,3-thiazol-5-yl)methyl]acetamide
    30653
    K8M    		 1 C24 H19 Cl F3 N3 O2 InChI=1S/C24H19ClF3N3O2/c
    25-19-1-3-21(4-2-19)30-22
    (32)18-12-24(27,28)14-31(
    13-18)23(33)17-9-16(10-20
    (26)11-17)15-5-7-29-8-6-1
    5/h1-11,18H,12-14H2,(H,30
    ,32)/t18-/m1/s1;
    BEDJWRJGMARXLZ-GOSISDBHSA-N    		 c1cc(ccc1NC(=O)[C@@H]2CC(CN(C2)C(=O)c3cc
    (cc(c3)F)c4ccncc4)(F)F)Cl; c4c(NC(=O)C1C
    C(CN(C1)C(c3cc(cc(c2ccncc2)c3)F)=O)(F)F)
    ccc(c4)Cl; c1cc(ccc1NC(=O)C2CC(CN(C2)C(=
    O)c3cc(cc(c3)F)c4ccncc4)(F)F)Cl; Fc1cc(c
    c(c1)c2ccncc2)C(=O)N3C[CH](CC(F)(F)C3)C(
    =O)Nc4ccc(Cl)cc4; Fc1cc(cc(c1)c2ccncc2)C
    (=O)N3C[C@@H](CC(F)(F)C3)C(=O)Nc4ccc(Cl)
    cc4    		 (3R)-N-(4-chlorophenyl)-5,5-difluoro-1-[3-fluoro-5-(pyridin-4-yl)benzene-1-carbonyl]piperidine-3-carboxamide
    30654
    K8N
    CHEMBL4249337
    DB21480    		 1 C22 H23 Br N6 O2 InChI=1S/C22H23BrN6O2/c23
    -15-8-12-3-1-11(7-16(12)2
    8-21(15)25)2-4-13-9-17(19
    (31)18(13)30)29-6-5-14-20
    (24)26-10-27-22(14)29/h1,
    3,5-8,10,13,17-19,30-31H,
    2,4,9H2,(H2,25,28)(H2,24,
    26,27)/t13-,17+,18+,19-/m
    0/s1;
    DBSMLQTUDJVICQ-CJODITQLSA-N    		 c1cc2cc(c(nc2cc1CCC3CC(C(C3O)O)n4ccc5c4n
    cnc5N)N)Br; c1cc2cc(c(nc2cc1CC[C@H]3C[C@
    H]([C@@H]([C@@H]3O)O)n4ccc5c4ncnc5N)N)Br
    ; Nc1nc2cc(CC[C@H]3C[C@H]([C@H](O)[C@@H]
    3O)n4ccc5c(N)ncnc45)ccc2cc1Br; Nc1nc2cc(
    CC[CH]3C[CH]([CH](O)[CH]3O)n4ccc5c(N)ncn
    c45)ccc2cc1Br    		 (1~{S},2~{R},3~{S},5~{R})-3-[2-(2-azanyl-3-bromanyl-quinolin-7-yl)ethyl]-5-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)cyclop entane-1,2-diol;
    JNJ45031882
    30655
    K8O
    CHEMBL5188800    		 10 C14 H17 F2 N3 InChI=1S/C14H17F2N3/c1-11
    -9-12(18-13(17)10-11)3-2-
    6-19-7-4-14(15,16)5-8-19/
    h9-10H,4-8H2,1H3,(H2,17,1
    8);
    SHKLMOHQZBDLIM-UHFFFAOYSA-N    		 Cc1cc(C#CCN2CCC(F)(F)CC2)nc(N)c1; Cc1cc(
    nc(c1)N)C#CCN2CCC(CC2)(F)F; Cc1cc(N)nc(c
    1)C#CCN2CCC(F)(F)CC2    		 6-[3-(4,4-difluoropiperidin-1-yl)prop-1-yn-1-yl]-4-methylpyridin-2-amine
    30656
    K8P
    ZINC000584905573    		 4 C8 H16 N O7 P InChI=1S/C8H16NO7P/c1-3-6
    (10)5(2)9-8(12)7(11)4-16-
    17(13,14)15/h3,5,7-9,11-1
    2H,1,4H2,2H3,(H2,13,14,15
    )/t5-,7+,8+/m0/s1;
    UJGBYPNOGNUCKJ-UIISKDMLSA-N    		 CC(C(=O)C=C)NC(C(COP(=O)(O)O)O)O; C[CH](
    N[CH](O)[CH](O)CO[P](O)(O)=O)C(=O)C=C; C
    [C@H](N[C@H](O)[C@H](O)CO[P](O)(O)=O)C(=
    O)C=C; C[C@@H](C(=O)C=C)N[C@@H]([C@@H](C
    OP(=O)(O)O)O)O    		 [(2~{R},3~{R})-2,3-bis(oxidanyl)-3-[[(2~{S})-3-oxidanylidenepent-4-en-2-yl]amino]propyl] dihydrogen phosphate
    30657
    K8Q
    CHEMBL5724566    		 5 C19 H18 Br I N4 O2 InChI=1S/C19H18BrIN4O2/c2
    0-15-2-1-3-16-17(15)23-19
    (27)25(16)14-8-10-24(11-9
    -14)18(26)22-13-6-4-12(21
    )5-7-13/h1-7,14H,8-11H2,(
    H,22,26)(H,23,27);
    FZLKVWWPFOLPKF-UHFFFAOYSA-N    		 Brc1cccc2N(C3CCN(CC3)C(=O)Nc4ccc(I)cc4)C
    (=O)Nc12; c1cc2c(c(c1)Br)NC(=O)N2C3CCN(C
    C3)C(=O)Nc4ccc(cc4)I    		 4-(4-bromanyl-2-oxidanylidene-3~{H}-benzimidazol-1-yl)-~{N}-(4-iodophenyl)piperidine-1-carboxamide
    30658
    K8R
    ZINC000019809711    		 1 C21 H24 N4 O2 S InChI=1S/C21H24N4O2S/c26-
    20(22-9-4-10-25-11-13-27-
    14-12-25)19-15-28-21(24-1
    9)23-18-8-3-6-16-5-1-2-7-
    17(16)18/h1-3,5-8,15H,4,9
    -14H2,(H,22,26)(H,23,24);
    HIQHZLNHPUDXQS-UHFFFAOYSA-N    		 O=C(NCCCN1CCOCC1)c2csc(Nc3cccc4ccccc34)n
    2; c1ccc2c(c1)cccc2Nc3nc(cs3)C(=O)NCCCN4
    CCOCC4    		 ~{N}-(3-morpholin-4-ylpropyl)-2-(naphthalen-1-ylamino)-1,3-thiazole-4-carboxamide
    30659
    K8S    		 1 C23 H19 Cl F2 N2 O3 InChI=1S/C23H19ClF2N2O3/c
    24-18-6-8-19(9-7-18)27-21
    (29)17-12-23(25,26)14-28(
    13-17)22(30)16-4-1-3-15(1
    1-16)20-5-2-10-31-20/h1-1
    1,17H,12-14H2,(H,27,29)/t
    17-/m0/s1;
    PMTPYUTZAJWGPE-KRWDZBQOSA-N    		 FC1(F)C[C@@H](CN(C1)C(=O)c2cccc(c2)c3occ
    c3)C(=O)Nc4ccc(Cl)cc4; c1cc(cc(c1)C(=O)N
    2CC(CC(C2)(F)F)C(=O)Nc3ccc(cc3)Cl)c4ccco
    4; c4c(NC(=O)C1CC(F)(F)CN(C1)C(c3cccc(c2
    occc2)c3)=O)ccc(c4)Cl; FC1(F)C[CH](CN(C1
    )C(=O)c2cccc(c2)c3occc3)C(=O)Nc4ccc(Cl)c
    c4; c1cc(cc(c1)C(=O)N2C[C@H](CC(C2)(F)F)
    C(=O)Nc3ccc(cc3)Cl)c4ccco4    		 (3S)-N-(4-chlorophenyl)-5,5-difluoro-1-[3-(furan-2-yl)benzene-1-carbonyl]piperidine-3-carboxamide
    30660
    K8T
    CHEMBL4445197    		 1 C21 H20 N2 O3 InChI=1S/C21H20N2O3/c24-1
    9-7-4-14-23(21(19)26)15-2
    0(25)22-13-12-16-8-10-18(
    11-9-16)17-5-2-1-3-6-17/h
    1-11,14,24H,12-13,15H2,(H
    ,22,25);
    XKRQSRFKBWMVSU-UHFFFAOYSA-N    		 c1ccc(cc1)c2ccc(cc2)CCNC(=O)CN3C=CC=C(C3
    =O)O; OC1=CC=CN(CC(=O)NCCc2ccc(cc2)c3ccc
    cc3)C1=O    		 2-(3-oxidanyl-2-oxidanylidene-pyridin-1-yl)-~{N}-[2-(4-phenylphenyl)ethyl]ethanamide
    30661
    K8U    		 1 C83 H150 O17 P2 InChI=1S/C83H150O17P2/c1-
    5-9-13-17-21-25-29-33-36-
    38-41-44-47-51-55-59-63-6
    7-80(85)93-73-78(99-82(87
    )69-65-61-57-53-49-43-32-
    28-24-20-16-12-8-4)75-97-
    101(89,90)95-71-77(84)72-
    96-102(91,92)98-76-79(100
    -83(88)70-66-62-58-54-50-
    46-40-35-31-27-23-19-15-1
    1-7-3)74-94-81(86)68-64-6
    0-56-52-48-45-42-39-37-34
    -30-26-22-18-14-10-6-2/h2
    2-23,26-27,34-35,37,40,42
    ,45,52,56,77-79,84H,5-21,
    24-25,28-33,36,38-39,41,4
    3-44,46-51,53-55,57-76H2,
    1-4H3,(H,89,90)(H,91,92)/
    b26-22+,27-23-,37-34-,40-
    35+,45-42+,56-52+/t77-,78
    +,79+/m1/s1;
    UOSHLVKGNDKXAL-XFYAQXJZSA-N    		 CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P](O
    )(=O)OC[C@@H](O)CO[P](O)(=O)OC[C@H](COC(
    =O)CCC/C=C/C/C=C/C/C=C\C\C=C\CCCCC)OC(=O
    )CCCCCCC/C=C/C/C=C\CCCCC)OC(=O)CCCCCCCCC
    CCCCCC; CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H]
    (COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@H](COC
    (=O)CCC/C=C/C/C=C/C/C=C\C/C=C/CCCCC)OC(=
    O)CCCCCCC/C=C/C/C=C\CCCCC)O)OC(=O)CCCCCC
    CCCCCCCCC; CCCCCCCCCCCCCCCCCCCC(=O)OCC(C
    OP(=O)(O)OCC(COP(=O)(O)OCC(COC(=O)CCCC=C
    CC=CCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCC
    CCC)O)OC(=O)CCCCCCCCCCCCCCC; CCCCCCCCCCC
    CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](O
    )CO[P](O)(=O)OC[CH](COC(=O)CCCC=CCC=CCC=
    CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC)OC(
    =O)CCCCCCCCCCCCCCC    		 [(2~{S})-2-hexadecanoyloxy-3-[[(2~{R})-3-[[(2~{S})-3-[(5~{E},8~{E},11~{Z},14~{E})-icosa-5,8,11,14-tetraenoyl]oxy-2-[(9~{E},12~{Z})-octadeca-9,12-dienoyl]oxy-propoxy]-oxidanyl-phosphoryl]oxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxy-propyl] icosanoate
    30662
    K8V    		 2 C13 H13 N O7 InChI=1S/C13H13NO7/c15-10
    (2-1-3-11(16)17)14-7-4-5-
    8(12(18)19)9(6-7)13(20)21
    /h4-6H,1-3H2,(H,14,15)(H,
    16,17)(H,18,19)(H,20,21);
    XOVXZYVADZDQHJ-UHFFFAOYSA-N    		 OC(=O)CCCC(=O)Nc1ccc(C(O)=O)c(c1)C(O)=O;
    c1cc(c(cc1NC(=O)CCCC(=O)O)C(=O)O)C(=O)O
    ; c1(NC(CCCC(=O)O)=O)ccc(c(c1)C(O)=O)C(O
    )=O    		 4-[(4-carboxybutanoyl)amino]benzene-1,2-dicarboxylic acid
    30663
    K8W    		 2 C15 H14 N4 S InChI=1S/C15H14N4S/c1-8-5
    -6-11(19-15(8)18)10-4-2-3
    -9-7-12(14(16)17)20-13(9)
    10/h2-7H,1H3,(H3,16,17)(H
    2,18,19);
    WXGXCTAHOSYPBQ-UHFFFAOYSA-N    		 [H]/N=C(\c1cc2cccc(c2s1)c3ccc(c(n3)N)C)/
    N; Cc1ccc(nc1N)c2cccc3c2sc(c3)C(=N)N; Cc
    1ccc(nc1N)c2cccc3cc(sc23)C(N)=N    		 7-(6-azanyl-5-methyl-pyridin-2-yl)-1-benzothiophene-2-carboximidamide
    30664
    K8X
    CHEMBL595730
    ZINC000049762279    		 1 C7 H2 I4 N2 InChI=1S/C7H2I4N2/c8-2-3(
    9)5(11)7-6(4(2)10)12-1-13
    -7/h1H,(H,12,13);
    ZUHFPYANLLWSJR-UHFFFAOYSA-N    		 c1[nH]c2c(n1)c(c(c(c2I)I)I)I; Ic1c(I)c(I
    )c2nc[nH]c2c1I    		 4,5,6,7-tetraiodo-1H-benzimidazole
    30665
    K8Y    		 2 C12 H11 N O7 InChI=1S/C12H11NO7/c14-9(
    3-4-10(15)16)13-6-1-2-7(1
    1(17)18)8(5-6)12(19)20/h1
    -2,5H,3-4H2,(H,13,14)(H,1
    5,16)(H,17,18)(H,19,20);
    JVZSGTXFIVTSIN-UHFFFAOYSA-N    		 OC(=O)CCC(=O)Nc1ccc(C(O)=O)c(c1)C(O)=O;
    c1c(cc(C(O)=O)c(C(O)=O)c1)NC(CCC(O)=O)=O
    ; c1cc(c(cc1NC(=O)CCC(=O)O)C(=O)O)C(=O)O    		 4-[(3-carboxypropanoyl)amino]benzene-1,2-dicarboxylic acid
    30666
    K90
    CHEMBL5172237    		 8 C14 H20 N4 InChI=1S/C14H20N4/c1-12-1
    0-13(16-14(15)11-12)4-3-5
    -18-8-6-17(2)7-9-18/h10-1
    1H,5-9H2,1-2H3,(H2,15,16);
    VWGJRTCMKOXFHS-UHFFFAOYSA-N    		 Cc1cc(nc(c1)N)C#CCN2CCN(CC2)C; Cc1cc(C#C
    CN2CCN(C)CC2)nc(N)c1; CN1CCN(CC1)CC#Cc2c
    c(C)cc(N)n2    		 4-methyl-6-[3-(4-methylpiperazin-1-yl)prop-1-yn-1-yl]pyridin-2-amine
    30667
    K91
    CHEMBL222361    		 16 C15 H9 Cl2 N O2 InChI=1S/C15H9Cl2NO2/c16-
    9-3-5-12(19)14(8-9)20-13-
    6-4-11(17)10-2-1-7-18-15(
    10)13/h1-8,19H;
    PXDPCRTVJVDTRN-UHFFFAOYSA-N    		 c1cc2c(ccc(c2nc1)Oc3cc(ccc3O)Cl)Cl; Oc1c
    cc(Cl)cc1Oc2ccc(Cl)c3cccnc23; Clc3cc(Oc1
    ccc(Cl)c2cccnc12)c(O)cc3    		 4-chloro-2-[(5-chloroquinolin-8-yl)oxy]phenol
    30668
    K92    		 3 C16 H17 N5 S InChI=1S/C16H17N5S/c17-6-
    7-21-10-20-9-13(21)15-12(
    8-14(22-15)16(18)19)11-4-
    2-1-3-5-11/h1-5,8-10H,6-7
    ,17H2,(H3,18,19);
    NTJUXVTZPMWWMS-UHFFFAOYSA-N    		 c1ccc(cc1)c2cc(sc2c3cncn3CCN)C(=N)N; NCC
    n1cncc1c2sc(cc2c3ccccc3)C(N)=N; [H]/N=C(
    /c1cc(c(s1)c2cncn2CCN)c3ccccc3)\N    		 5-[3-(2-azanylethyl)imidazol-4-yl]-4-phenyl-thiophene-2-carboximidamide
    30669
    K93    		 2 C20 H24 Lu N5 O4 InChI=1S/C20H25N5O4.Lu/c2
    6-19(27)17-5-1-3-15(22-17
    )13-24-9-7-21-8-10-25(12-
    11-24)14-16-4-2-6-18(23-1
    6)20(28)29;/h1-6,21H,7-14
    H2,(H,26,27)(H,28,29);/q;
    +1/p-1;
    ZJNYWMGNALTZQP-UHFFFAOYSA-M    		 OC(=O)c1cccc(CN2CCNCCN(CC2)Cc3cccc(n3)C(
    =O)O[Lu])n1; C1C[N]23CC[N]4([Lu]256([N]7
    =C(C3)C=CC=C7C(=O5)O)[N]8=C(C=CC=C8C4)C(
    =O)O6)CCN1    		 12-oxidanyl-9,11$l^{3}-dioxa-1$l^{4},19$l^{4},22,27$l^{4},28$l^{4}-pentaza-10$l^{6}-lutetaoctacyclo[17.5.2.1^{3,7}.1^{10,13}.0^{1,10}.0^{10,19}.0^{10,28}.0^{17,27}]octacosa-3,5,7(28),11,13,15,17(27)-heptaen-8-one
    30670
    K94
    CHEMBL4650303
    DB19180
    ZINC000585143195    		 5 C7 H13 F2 N O2 InChI=1S/C7H13F2NO2/c1-7(
    2,6(8)9)3-4(10)5(11)12/h4
    ,6H,3,10H2,1-2H3,(H,11,12
    )/t4-/m0/s1;
    HRFIMCJTDKEPPV-BYPYZUCNSA-N    		 CC(C)(CC(C(=O)O)N)C(F)F; CC(C)(C[C@@H](C
    (=O)O)N)C(F)F; CC(C)(C[C@H](N)C(O)=O)C(F
    )F; O=C(O)C(N)CC(C)(C)C(F)F; CC(C)(C[CH]
    (N)C(O)=O)C(F)F    		 4-(difluoromethyl)-L-leucine
    30671
    K95
    CHEMBL411610
    ZINC000028704146    		 6 C37 H44 N4 O6 S2 InChI=1S/C37H44N4O6S2/c1-
    37(2)33(35(46)40-31-26-17
    -11-10-16-25(26)20-29(31)
    42)41(22-49-37)36(47)32(4
    4)27(18-23-12-6-4-7-13-23
    )39-34(45)28(21-48-3)38-3
    0(43)19-24-14-8-5-9-15-24
    /h4-17,27-29,31-33,42,44H
    ,18-22H2,1-3H3,(H,38,43)(
    H,39,45)(H,40,46)/t27-,28
    -,29+,31-,32-,33+/m0/s1;
    FCTXMHJXDHGIIN-ACUZRORGSA-N    		 CSC[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](Cc
    2ccccc2)[C@H](O)C(=O)N3CSC(C)(C)[C@H]3C(
    =O)N[C@@H]4[C@H](O)Cc5ccccc45; CSC[CH](N
    C(=O)Cc1ccccc1)C(=O)N[CH](Cc2ccccc2)[CH]
    (O)C(=O)N3CSC(C)(C)[CH]3C(=O)N[CH]4[CH](
    O)Cc5ccccc45; CC1(C(N(CS1)C(=O)C(C(Cc2cc
    ccc2)NC(=O)C(CSC)NC(=O)Cc3ccccc3)O)C(=O)
    NC4c5ccccc5CC4O)C; CC1([C@H](N(CS1)C(=O)
    [C@H]([C@H](Cc2ccccc2)NC(=O)[C@H](CSC)NC
    (=O)Cc3ccccc3)O)C(=O)N[C@H]4c5ccccc5C[C@
    H]4O)C; O=C(NC2c1ccccc1CC2O)C5N(C(=O)C(O
    )C(NC(=O)C(NC(=O)Cc3ccccc3)CSC)Cc4ccccc4
    )CSC5(C)C    		 (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-{[S-methyl-N-(phenylacetyl)-L-cysteinyl]ami no}-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide;
    KNI-10395
    30672
    K96    		 1 C10 H18 N2 O3 InChI=1S/C10H18N2O3/c13-1
    0(12-3-6-14-7-4-12)11-8-9
    -2-1-5-15-9/h9H,1-8H2,(H,
    11,13);
    ATXCVEYWESPIDM-UHFFFAOYSA-N    		 O=C(NC[C@@H]1CCCO1)N2CCOCC2; C1C[C@H](OC
    1)CNC(=O)N2CCOCC2; C1CC(OC1)CNC(=O)N2CCO
    CC2; O=C(NC[CH]1CCCO1)N2CCOCC2; O=C(NCC1
    CCCO1)N1CCOCC1    		 N-{[(2R)-oxolan-2-yl]methyl}morpholine-4-carboxamide
    30673
    K97
    CHEMBL3443419
    ZINC000040162972    		 2 C14 H16 N2 O3 InChI=1S/C14H16N2O3/c17-1
    4(18)10-1-2-12-11(8-15-13
    (12)7-10)9-16-3-5-19-6-4-
    16/h1-2,7-8,15H,3-6,9H2,(
    H,17,18);
    PGNDNJYNINUQIJ-UHFFFAOYSA-N    		 OC(=O)c1ccc2c(CN3CCOCC3)c[nH]c2c1; O=C(O
    )c3cc1c(c(cn1)CN2CCOCC2)cc3; c1cc2c(cc1C
    (=O)O)[nH]cc2CN3CCOCC3    		 3-(morpholin-4-ylmethyl)-1H-indole-6-carboxylic acid
    30674
    K99
    ZINC000064754817    		 7 C9 H14 F2 O8 InChI=1S/C9H14F2O8/c10-7-
    5(16)4(15)6(3(14)2(13)1-1
    2)19-9(7,11)8(17)18/h2-7,
    12-16H,1H2,(H,17,18)/t2-,
    3-,4-,5-,6+,7-,9-/m1/s1;
    KSUIKNBQJWNZMW-AWLRDIFTSA-N    		 OC[CH](O)[CH](O)[CH]1O[C](F)([CH](F)[CH]
    (O)[CH]1O)C(O)=O; C(C(C(C1C(C(C(C(O1)(C(
    =O)O)F)F)O)O)O)O)O; C([C@H]([C@H]([C@H]1
    [C@@H]([C@H]([C@H]([C@@](O1)(C(=O)O)F)F)
    O)O)O)O)O; OC[C@@H](O)[C@@H](O)[C@@H]1O[
    C@](F)([C@H](F)[C@H](O)[C@H]1O)C(O)=O    		 (2R,3R,4R,5R,6S)-2,3-bis(fluoranyl)-4,5-bis(oxidanyl)-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid;
    (2R,3R,4R,5R,6S)-2,3-DIFLUORO-4,5-DIHYDROXY-6-[(1R,2R)-1,2,3-TRIHYDROXYPROPYL]OXANE-2-CARBOXYLIC ACID
    30675
    K9A
    CHEMBL4543226    		 2 C19 H22 N8 InChI=1S/C19H22N8/c1-13-2
    2-10-15(11-23-13)14-3-2-4
    -16(9-14)26-5-7-27(8-6-26
    )17-12-24-19(21)25-18(17)
    20/h2-4,9-12H,5-8H2,1H3,(
    H4,20,21,24,25);
    NLZHOJOCWCLWFT-UHFFFAOYSA-N    		 Nc1ncc(c(n1)N)N2CCN(CC2)c3cc(ccc3)c4cnc(
    nc4)C; Cc1ncc(cn1)c2cccc(c2)N3CCN(CC3)c4
    cnc(nc4N)N; Cc1ncc(cn1)c2cccc(c2)N3CCN(C
    C3)c4cnc(N)nc4N    		 5-{4-[3-(2-methylpyrimidin-5-yl)phenyl]piperazin-1-yl}pyrimidine-2,4-diamine
    30676
    K9B    		 3 C19 H29 B N3 O6 InChI=1S/C19H29BN3O6/c21-
    8-9-22-14-6-4-12(5-7-14)1
    0-17(24)23-16-11-13-2-1-3
    -15(19(25)26)18(13)29-20(
    16,27)28/h1-3,12,14,16,22
    ,27-28H,4-11,21H2,(H,23,2
    4)(H,25,26)/q-1/t12-,14-,
    16-/m0/s1;
    BZPCNLIYJBPHQK-NOLJZWGESA-N    		 NCCN[C@H]1CC[C@@H](CC1)CC(=O)N[C@H]2Cc3c
    ccc(C(O)=O)c3O[B-]2(O)O; [B-]1([C@H](Cc2
    cccc(c2O1)C(=O)O)NC(=O)CC3CCC(CC3)NCCN)(
    O)O; NCCN[CH]1CC[CH](CC1)CC(=O)N[CH]2Cc3
    cccc(C(O)=O)c3O[B-]2(O)O; [B-]1(C(Cc2ccc
    c(c2O1)C(=O)O)NC(=O)CC3CCC(CC3)NCCN)(O)O    		 (4~{R})-4-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid
    30677
    K9C
    CHEMBL5176637    		 9 C10 H13 N3 InChI=1S/C10H13N3/c1-8-6-
    9(4-3-5-12-2)13-10(11)7-8
    /h6-7,12H,5H2,1-2H3,(H2,1
    1,13);
    NNABKXZKYMQGRR-UHFFFAOYSA-N    		 Cc1cc(C#CCNC)nc(N)c1; Cc1cc(nc(c1)N)C#CC
    NC; CNCC#Cc1cc(C)cc(N)n1    		 4-methyl-6-[3-(methylamino)prop-1-yn-1-yl]pyridin-2-amine
    30678
    K9D    		 1 C33 H35 N5 O4 S InChI=1S/C33H35N5O4S/c39-
    28(11-4-3-10-27-30-25(19-
    43-27)35-33(42)36-30)34-1
    5-17-38-31(40)23-9-5-8-22
    -26(13-12-24(29(22)23)32(
    38)41)37-16-14-20-6-1-2-7
    -21(20)18-37/h1-2,5-9,12-
    13,25,27,30H,3-4,10-11,14
    -19H2,(H,34,39)(H2,35,36,
    42)/t25-,27-,30-/m0/s1;
    OIYWBNMJMDVZAF-XXJPWZBZSA-N    		 O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCN3C
    (=O)c4cccc5c(ccc(C3=O)c45)N6CCc7ccccc7C6
    ; c1ccc2c(c1)CCN(C2)c3ccc4c5c3cccc5C(=O)
    N(C4=O)CCNC(=O)CCCCC6C7C(CS6)NC(=O)N7; c
    1ccc2c(c1)CCN(C2)c3ccc4c5c3cccc5C(=O)N(C
    4=O)CCNC(=O)CCCC[C@H]6[C@@H]7[C@H](CS6)N
    C(=O)N7; O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N
    [C@H]12)NCCN3C(=O)c4cccc5c(ccc(C3=O)c45)
    N6CCc7ccccc7C6    		 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[2-[6-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-1,3-bis(oxidanylidene)benzo[de]isoquinolin-2-yl]ethyl]pentanamide
    30679
    K9E    		 2 C12 H19 N2 O8 P InChI=1S/C12H19N2O8P/c1-8
    -11(18)10(3-14-12(5-15,6-
    16)7-17)9(2-13-8)4-22-23(
    19,20)21/h2-3,15-18H,4-7H
    2,1H3,(H2,19,20,21)/b14-3
    +;
    GKGTZXISICTHPS-LZWSPWQCSA-N    		 Cc1ncc(CO[P](O)(O)=O)c(C=NC(CO)(CO)CO)c1
    O; Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/C(CO)(C
    O)CO)O; Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CO
    )(CO)CO)O    		 [4-[[[2-(hydroxymethyl)-1,3-bis(oxidanyl)propan-2-yl]amino]methyl]-6-methyl-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate
    30680
    K9F    		 4 C20 H18 N4 InChI=1S/C20H18N4/c1-24-1
    4-18(15-6-3-2-4-7-15)23-1
    9(24)11-10-16-8-5-9-17-20
    (16)22-13-12-21-17/h2-9,1
    2-14H,10-11H2,1H3;
    LGRCDJCDDQBUGZ-UHFFFAOYSA-N    		 Cn1cc(nc1CCc2cccc3nccnc23)c4ccccc4; Cn1c
    c(nc1CCc2cccc3c2nccn3)c4ccccc4; Cn1cc(nc
    1CCc1cccc2nccnc12)c1ccccc1    		 5-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]quinoxaline
    30681
    K9G    		 4 C42 H83 N O8 P InChI=1S/C42H83NO8P/c1-6-
    8-10-12-14-16-18-20-21-23
    -25-27-29-31-33-35-42(45)
    51-40(39-50-52(46,47)49-3
    7-36-43(3,4)5)38-48-41(44
    )34-32-30-28-26-24-22-19-
    17-15-13-11-9-7-2/h20-21,
    40H,6-19,22-39H2,1-5H3,(H
    ,46,47)/t40-/m1/s1;
    BOJPVJHVFVFGBS-RRHRGVEJSA-N    		 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC
    C[N](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC; CC
    CCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OC
    C[N](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC; CC
    CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N](C
    )(C)C)OC(=O)CCCCCCCC=CCCCCCCCC; CCCCCCCC
    CCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N](C)
    (C)C)OC(=O)CCCCCCCC=CCCCCCCCC    		 [(2~{R})-1-hexadecanoyloxy-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propan-2-yl] octadec-9-enoate
    30682
    K9H
    CHEMBL492471
    ZINC000049878385    		 8 C17 H31 N O7 P2 InChI=1S/C17H31NO7P2/c1-2
    -3-4-5-6-7-8-9-10-25-16-1
    1-15(13-18-14-16)12-17(26
    (19,20)21)27(22,23)24/h11
    ,13-14,17H,2-10,12H2,1H3,
    (H2,19,20,21)(H2,22,23,24
    );
    CXNUSEYMNGPVLV-UHFFFAOYSA-N    		 CCCCCCCCCCOc1cncc(CC([P](O)(O)=O)[P](O)(
    O)=O)c1; O=P(O)(O)C(P(=O)(O)O)Cc1cncc(OC
    CCCCCCCCC)c1; CCCCCCCCCCOc1cc(cnc1)CC(P(
    =O)(O)O)P(=O)(O)O    		 {2-[5-(decyloxy)pyridin-3-yl]ethane-1,1-diyl}bis(phosphonic acid)
    30683
    K9I    		 1 C26 H40 O7 InChI=1S/C26H40O7/c1-6-17
    (15-27)10-16(2)22-13-20(3
    2-5)14-23(29)26(3,4)19-9-
    7-8-18(11-19)12-21(28)24(
    30)25(31)33-22/h7-11,17,2
    0-24,27-30H,6,12-15H2,1-5
    H3/b16-10-/t17-,20-,21-,2
    2+,23+,24+/m1/s1;
    QQBSDIIBIDGOMZ-GJULWDICSA-N    		 CCC(CO)C=C(C)C1CC(CC(C(c2cccc(c2)CC(C(C(
    =O)O1)O)O)(C)C)O)OC; CC[C@@H](CO)/C=C(/C
    )\[C@@H]1C[C@H](C[C@@H](C(c2cccc(c2)C[C@
    H]([C@@H](C(=O)O1)O)O)(C)C)O)OC; CC[C@@H
    ](CO)\C=C(\C)[C@@H]1C[C@H](C[C@H](O)C(C)
    (C)c2cccc(C[C@@H](O)[C@H](O)C(=O)O1)c2)O
    C; CC[CH](CO)C=C(C)[CH]1C[CH](C[CH](O)C(
    C)(C)c2cccc(C[CH](O)[CH](O)C(=O)O1)c2)OC    		 (3R,4S,7S,9S,11S)-3,4,11-trihydroxy-7-((R,Z)-4-(hydroxymethyl)hex-2-en-2-yl)-9-methoxy-12,12-dimethyl-6-oxa-1(1,3)-benzenacyclododecaphan-5-one
    30684
    K9J    		 1 C29 H38 N6 O3 InChI=1S/C29H38N6O3/c1-5-
    27(37)33-12-14-34(15-13-3
    3)28-24-10-11-35(26-17-22
    (36)16-21-8-6-7-9-23(21)2
    6)19-25(24)30-29(31-28)38
    -20(2)18-32(3)4/h6-9,16-1
    7,20,36H,5,10-15,18-19H2,
    1-4H3/t20-/m1/s1;
    XWVXFKORKNADOR-HXUWFJFHSA-N    		 CCC(=O)N1CCN(CC1)c2c3c(nc(n2)O[C@H](C)CN
    (C)C)CN(CC3)c4cc(cc5c4cccc5)O; CCC(=O)N1
    CCN(CC1)c2nc(O[C@H](C)CN(C)C)nc3CN(CCc23
    )c4cc(O)cc5ccccc45; CCC(=O)N1CCN(CC1)c2n
    c(O[CH](C)CN(C)C)nc3CN(CCc23)c4cc(O)cc5c
    cccc45; c5c(N3Cc1c(c(nc(OC(CN(C)C)C)n1)N
    2CCN(CC2)C(=O)CC)CC3)c4ccccc4cc5O; CCC(=
    O)N1CCN(CC1)c2c3c(nc(n2)OC(C)CN(C)C)CN(C
    C3)c4cc(cc5c4cccc5)O    		 1-{4-[2-{[(2R)-1-(dimethylamino)propan-2-yl]oxy}-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one
    30685
    K9K    		 3 C19 H27 B N3 O5 InChI=1S/C19H27BN3O5/c21-
    8-9-22-14-6-4-12(5-7-14)1
    0-17-23-16-11-13-2-1-3-15
    (19(24)25)18(13)28-20(16,
    26)27-17/h1-3,12,14,16,22
    ,26H,4-11,21H2,(H,24,25)/
    q-1/t12-,14-,16-,20-/m0/s
    1;
    SXCHFKLXJGSRKQ-DXJCSPRDSA-N    		 NCCN[CH]1CC[CH](CC1)CC2=N[CH]3Cc4cccc(C(
    O)=O)c4O[B-]3(O)O2; NCCN[C@@H]1CC[C@H](C
    C1)CC2=N[C@H]3Cc4cccc(C(O)=O)c4O[B-]3(O)
    O2; [B-]12([C@H](Cc3cccc(c3O1)C(=O)O)N=C
    (O2)CC4CCC(CC4)NCCN)O; [B-]12(C(Cc3cccc(
    c3O1)C(=O)O)N=C(O2)CC4CCC(CC4)NCCN)O    		 (10aR)-2-(((1r,4R)-4-((2-aminoethyl)amino)cyclohexyl)methyl)-6-carboxy-4-hydroxy-4,10a-dihydro-10H-benzo[5,6][1,2]oxaborinino[2,3-b][1,4,2]oxazaborol-4-uide
    30686
    K9L
    CHEMBL3547162
    ZINC000263620340    		 2 C19 H20 F N5 InChI=1S/C19H20FN5/c20-16
    -3-1-2-14(11-16)10-15-12-
    18(15)22-6-4-17-5-7-23-19
    (24-17)25-9-8-21-13-25/h1
    -3,5,7-9,11,13,15,18,22H,
    4,6,10,12H2/t15-,18-/m0/s
    1;
    CYEVFFVOLRMDHH-YJBOKZPZSA-N    		 Fc1cccc(C[CH]2C[CH]2NCCc3ccnc(n3)n4ccnc4
    )c1; Fc1cccc(c1)CC4CC4NCCc2nc(ncc2)n3ccn
    c3; c1cc(cc(c1)F)CC2CC2NCCc3ccnc(n3)n4cc
    nc4; c1cc(cc(c1)F)C[C@H]2C[C@@H]2NCCc3cc
    nc(n3)n4ccnc4; Fc1cccc(C[C@H]2C[C@@H]2NC
    Cc3ccnc(n3)n4ccnc4)c1    		 (1S,2S)-2-(3-fluorobenzyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}cyclopropanamine
    30687
    K9M    		 1 C24 H27 N5 O InChI=1S/C24H27N5O/c1-2-2
    3(30)27-12-14-28(15-13-27
    )24-20-10-11-29(16-21(20)
    25-17-26-24)22-9-5-7-18-6
    -3-4-8-19(18)22/h3-9,17H,
    2,10-16H2,1H3;
    XUTSLHHFLGGLJU-UHFFFAOYSA-N    		 CCC(=O)N1CCN(CC1)c2c3c(ncn2)CN(CC3)c4ccc
    c5c4cccc5; CCC(=O)N1CCN(CC1)c2ncnc3CN(CC
    c23)c4cccc5ccccc45; c5c(N2Cc3ncnc(N1CCN(
    CC1)C(=O)CC)c3CC2)c4ccccc4cc5    		 1-{4-[7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one
    30688
    K9N
    ZINC000040477838    		 1 C10 H14 N2 O S InChI=1S/C10H14N2OS/c1-7-
    6-14-9(12-7)5-11-10(13)8-
    3-2-4-8/h6,8H,2-5H2,1H3,(
    H,11,13);
    YMWFZAPJPMKMSQ-UHFFFAOYSA-N    		 Cc1csc(n1)CNC(=O)C2CCC2; Cc1csc(CNC(=O)C
    2CCC2)n1; O=C(NCc1nc(C)cs1)C1CCC1    		 N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclobutanecarboxamide
    30689
    K9O    		 4 C21 H20 Cl N5 O InChI=1S/C21H20ClN5O/c1-1
    3(2)12-27-19(16(22)11-23-
    27)21(28)24-15-8-9-17-18(
    10-15)26-20(25-17)14-6-4-
    3-5-7-14/h3-11,13H,12H2,1
    -2H3,(H,24,28)(H,25,26);
    WUTXTLLQXHZSAP-UHFFFAOYSA-N    		 Clc1cnn(CC(C)C)c1C(=O)Nc1ccc2nc([NH]c2c1
    )c1ccccc1; CC(C)Cn1c(c(cn1)Cl)C(=O)Nc2cc
    c3c(c2)[nH]c(n3)c4ccccc4; CC(C)Cn1ncc(Cl
    )c1C(=O)Nc2ccc3nc([nH]c3c2)c4ccccc4    		 4-chloro-1-(2-methylpropyl)-N-(2-phenyl-1H-benzimidazol-6-yl)-1H-pyrazole-5-carboxamide
    30690
    K9P
    ZINC000263620996    		 7 C19 H23 N O2 InChI=1S/C19H23NO2/c1-3-4
    -5-10-18(22)20-12-13(2)19
    -15-9-7-6-8-14(15)17(21)1
    1-16(19)20/h6-9,11,13,21H
    ,3-5,10,12H2,1-2H3/t13-/m
    1/s1;
    RUAITRBXVQXTLB-CYBMUJFWSA-N    		 CCCCCC(=O)N1CC(c2c1cc(c3c2cccc3)O)C; CCC
    CCC(=O)N1C[CH](C)c2c1cc(O)c3ccccc23; CCC
    CCC(=O)N1C[C@H](c2c1cc(c3c2cccc3)O)C; CC
    CCCC(=O)N1C[C@@H](C)c2c1cc(O)c3ccccc23    		 1-[(1S)-1-methyl-5-oxidanyl-1,2-dihydrobenzo[e]indol-3-yl]hexan-1-one
    30691
    K9Q    		 2 C20 H25 N3 O2 InChI=1S/C20H25N3O2/c21-1
    2-17(23-20(25)19-11-18(24
    )13-22-19)10-14-6-8-16(9-
    7-14)15-4-2-1-3-5-15/h1-9
    ,17-19,22,24H,10-13,21H2,
    (H,23,25)/t17-,18+,19-/m0
    /s1;
    WUFQVJYTXQDLCX-OTWHNJEPSA-N    		 NC[CH](Cc1ccc(cc1)c2ccccc2)NC(=O)[CH]3C[
    CH](O)CN3; NC[C@H](Cc1ccc(cc1)c2ccccc2)N
    C(=O)[C@@H]3C[C@@H](O)CN3; c1ccc(cc1)c2c
    cc(cc2)CC(CN)NC(=O)C3CC(CN3)O; c1ccc(cc1
    )c2ccc(cc2)C[C@@H](CN)NC(=O)[C@@H]3C[C@H
    ](CN3)O    		 (2~{S},4~{R})-~{N}-[(2~{S})-1-azanyl-3-(4-phenylphenyl)propan-2-yl]-4-oxidanyl-pyrrolidine-2-carboxamide
    30692
    K9R    		 2 C23 H29 N3 O4 S3 InChI=1S/C23H29N3O4S3/c27
    -17-8-15(22(29)20(17)14-6
    -12(9-31)5-13(7-14)10-32)
    24-19(28)4-2-1-3-18-21-16
    (11-33-18)25-23(30)26-21/
    h5-7,15-16,18,20-21,31-32
    H,1-4,8-11H2,(H,24,28)(H2
    ,25,26,30)/t15-,16+,18+,2
    0+,21+/m1/s1;
    UYYZXEJGUBQKBA-JSCGBJRHSA-N    		 c1c(cc(cc1CS)[C@H]2C(=O)C[C@H](C2=O)NC(=
    O)CCCC[C@H]3[C@@H]4[C@H](CS3)NC(=O)N4)CS
    ; c1c(cc(cc1CS)C2C(=O)CC(C2=O)NC(=O)CCCC
    C3C4C(CS3)NC(=O)N4)CS; SCc1cc(CS)cc(c1)[
    C@H]2C(=O)C[C@@H](NC(=O)CCCC[C@@H]3SC[C@
    @H]4NC(=O)N[C@H]34)C2=O; SCc1cc(CS)cc(c1
    )[CH]2C(=O)C[CH](NC(=O)CCCC[CH]3SC[CH]4N
    C(=O)N[CH]34)C2=O    		 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[(1~{R},3~{S})-3-[3,5-bis(sulfanylmethyl)phenyl]-2,4-bis(oxidanylidene)cyclopentyl]pentanamide
    30693
    K9S
    CHEMBL1922273
    ZINC000000158714    		 1 C9 H9 N S InChI=1S/C9H9NS/c10-5-7-6
    -11-9-4-2-1-3-8(7)9/h1-4,
    6H,5,10H2;
    WHTPXNOFEHTZAD-UHFFFAOYSA-N    		 NCc1csc2ccccc12; c1ccc2c(c1)c(cs2)CN; s2
    c1ccccc1c(c2)CN    		 1-(1-BENZOTHIOPHEN-3-YL)METHANAMINE
    30694
    K9T
    CHEMBL4596287    		 2 C21 H23 N4 O7 P S2 InChI=1S/C21H23N4O7PS2/c1
    -21(2,3)35(29,30)19-9-14-
    15(10-17(19)31-6-7-32-33(
    26,27)28)22-11-23-20(14)2
    5-13-4-5-18-16(8-13)24-12
    -34-18/h4-5,8-12H,6-7H2,1
    -3H3,(H,22,23,25)(H2,26,2
    7,28);
    MJLYDVMFNHZMLV-UHFFFAOYSA-N    		 CC(C)(C)[S](=O)(=O)c1cc2c(Nc3ccc4scnc4c3
    )ncnc2cc1OCCO[P](O)(O)=O; CC(C)(C)S(=O)(
    =O)c1cc2c(cc1OCCOP(=O)(O)O)ncnc2Nc3ccc4c
    (c3)ncs4    		 2-[4-(1,3-benzothiazol-5-ylamino)-6-~{tert}-butylsulfonyl-quinazolin-7-yl]oxyethyl dihydrogen phosphate
    30695
    K9U
    CHEMBL5563562    		 2 C24 H21 Cl2 F3 N4 O3 InChI=1S/C24H21Cl2F3N4O3/
    c25-17-6-5-14(11-18(17)26
    )32-9-10-33(20(13-32)22(3
    5)30-8-7-24(27,28)29)23(3
    6)16-12-21(34)31-19-4-2-1
    -3-15(16)19/h1-6,11-12,20
    H,7-10,13H2,(H,30,35)(H,3
    1,34)/t20-/m0/s1;
    QFILEVBXLNLABP-FQEVSTJZSA-N    		 c1ccc2c(c1)C(=CC(=O)N2)C(=O)N3CCN(C[C@H]
    3C(=O)NCCC(F)(F)F)c4ccc(c(c4)Cl)Cl; c1cc
    c2c(c1)C(=CC(=O)N2)C(=O)N3CCN(CC3C(=O)NC
    CC(F)(F)F)c4ccc(c(c4)Cl)Cl; FC(F)(F)CCNC
    (=O)[CH]1CN(CCN1C(=O)C2=CC(=O)Nc3ccccc23
    )c4ccc(Cl)c(Cl)c4; FC(F)(F)CCNC(=O)[C@@H
    ]1CN(CCN1C(=O)C2=CC(=O)Nc3ccccc23)c4ccc(
    Cl)c(Cl)c4    		 (2S)-4-(3,4-dichlorophenyl)-1-[(2-oxidanylidene-1H-quinolin-4-yl)carbonyl]-N-[3,3,3-tris(fluoranyl)propyl]piperazine-2-carboxamide
    30696
    K9V    		 1 C23 H28 F2 N2 O2 InChI=1S/C23H28F2N2O2/c24
    -21-9-4-10-22(25)20(21)16
    -29-19-13-11-18(12-14-19)
    27-23(28)26-15-5-8-17-6-2
    -1-3-7-17/h1-4,6-7,9-10,1
    8-19H,5,8,11-16H2,(H2,26,
    27,28)/t18-,19+;
    YXIUOVJEXYHABJ-KDURUIRLSA-N    		 c3ccc(CCCNC(=O)NC1CCC(CC1)OCc2c(F)cccc2F
    )cc3; Fc1cccc(F)c1CO[CH]2CC[CH](CC2)NC(=
    O)NCCCc3ccccc3; Fc1cccc(F)c1CO[C@@H]2CC[
    C@@H](CC2)NC(=O)NCCCc3ccccc3; c1ccc(cc1)
    CCCNC(=O)NC2CCC(CC2)OCc3c(cccc3F)F    		 N-{cis-4-[(2,6-difluorophenyl)methoxy]cyclohexyl}-N'-(3-phenylpropyl)urea
    30697
    K9W    		 3 C21 H24 N4 O InChI=1S/C21H24N4O/c22-13
    -16-5-9-18(10-6-16)17-7-3
    -15(4-8-17)12-19(14-23)25
    -21(26)20-2-1-11-24-20/h3
    -10,19-20,24H,1-2,11-12,1
    4,23H2,(H,25,26)/t19-,20-
    /m0/s1;
    NVHUWMJPJVDTBQ-PMACEKPBSA-N    		 NC[CH](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[C
    H]3CCCN3; NC[C@H](Cc1ccc(cc1)c2ccc(cc2)C
    #N)NC(=O)[C@@H]3CCCN3; c1cc(ccc1CC(CN)NC
    (=O)C2CCCN2)c3ccc(cc3)C#N; c1cc(ccc1C[C@
    @H](CN)NC(=O)[C@@H]2CCCN2)c3ccc(cc3)C#N    		 (2~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide
    30698
    K9X    		 4 C18 H15 Br N6 O InChI=1S/C18H15BrN6O/c1-1
    1-15(19)16(24(2)23-11)17(
    26)21-14-8-9-25-10-13(20-
    18(25)22-14)12-6-4-3-5-7-
    12/h3-10H,1-2H3,(H,20,21,
    22,26);
    WSHVMTZVYFWBGT-UHFFFAOYSA-N    		 Cn1nc(C)c(Br)c1C(=O)Nc2ccn3cc(nc3n2)c4cc
    ccc4; Cc1c(c(n(n1)C)C(=O)Nc2ccn3cc(nc3n2
    )c4ccccc4)Br; Brc1c(C(=O)Nc2ccn3cc(nc3n2
    )c2ccccc2)n(C)nc1C    		 4-bromo-1,3-dimethyl-N-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-1H-pyrazole-5-carboxamide
    30699
    K9Y
    CHEMBL2425144
    ZINC000034783328    		 1 C26 H27 N9 O InChI=1S/C26H27N9O/c1-16-
    5-9-19(10-6-16)35-21(13-2
    0(33-35)26(2,3)4)32-25(36
    )31-17-7-11-18(12-8-17)34
    -15-30-22-23(27)28-14-29-
    24(22)34/h5-15H,1-4H3,(H2
    ,27,28,29)(H2,31,32,36);
    INQBVHWEOAKYED-UHFFFAOYSA-N    		 Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(cc3)n4cn
    c5c(N)ncnc45)C(C)(C)C; Cc1ccc(cc1)n2c(cc
    (n2)C(C)(C)C)NC(=O)Nc3ccc(cc3)n4cnc5c4nc
    nc5N; O=C(Nc3ccc(n1c2ncnc(N)c2nc1)cc3)Nc
    5cc(nn5c4ccc(cc4)C)C(C)(C)C    		 1-[4-(6-amino-9H-purin-9-yl)phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea
    30700
    K9Z    		 3 C21 H24 N4 O2 InChI=1S/C21H24N4O2/c22-1
    1-15-3-7-17(8-4-15)16-5-1
    -14(2-6-16)9-18(12-23)25-
    21(27)20-10-19(26)13-24-2
    0/h1-8,18-20,24,26H,9-10,
    12-13,23H2,(H,25,27)/t18-
    ,19-,20-/m0/s1;
    SNHLARAYZCCABX-UFYCRDLUSA-N    		 NC[CH](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[C
    H]3C[CH](O)CN3; c1cc(ccc1CC(CN)NC(=O)C2C
    C(CN2)O)c3ccc(cc3)C#N; NC[C@H](Cc1ccc(cc
    1)c2ccc(cc2)C#N)NC(=O)[C@@H]3C[C@H](O)CN
    3; c1cc(ccc1C[C@@H](CN)NC(=O)[C@@H]2C[C@
    @H](CN2)O)c3ccc(cc3)C#N    		 (2~{S},4~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-oxidanyl-pyrrolidine-2-carboxamide
    30701
    KA0
    ZINC000058172512    		 1 C18 H21 N5 O3 InChI=1S/C18H21N5O3/c1-18
    (2,3)23-15-12(8-19-23)16(
    24)21-17(20-15)22(4)9-11-
    5-6-13-14(7-11)26-10-25-1
    3/h5-8H,9-10H2,1-4H3,(H,2
    0,21,24);
    HNJXZNHWBQNLOM-UHFFFAOYSA-N    		 CC(C)(C)n1c2c(cn1)C(=O)NC(=N2)N(C)Cc3ccc
    4c(c3)OCO4; CN(Cc1ccc2OCOc2c1)C3=Nc4n(nc
    c4C(=O)N3)C(C)(C)C    		 6-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-~{tert}-butyl-5~{H}-pyrazolo[3,4-d]pyrimidin-4-one
    30702
    KA2
    CHEMBL4514780
    ZINC000205398491    		 2 C21 H22 N4 O4 S2 InChI=1S/C21H22N4O4S2/c1-
    21(2,3)31(27,28)19-9-14-1
    5(10-17(19)29-7-6-26)22-1
    1-23-20(14)25-13-4-5-18-1
    6(8-13)24-12-30-18/h4-5,8
    -12,26H,6-7H2,1-3H3,(H,22
    ,23,25);
    UHDOJINBFLDQJM-UHFFFAOYSA-N    		 CC(C)(C)[S](=O)(=O)c1cc2c(Nc3ccc4scnc4c3
    )ncnc2cc1OCCO; CC(C)(C)S(=O)(=O)c1cc2c(c
    c1OCCO)ncnc2Nc3ccc4c(c3)ncs4    		 2-[4-(1,3-benzothiazol-5-ylamino)-6-~{tert}-butylsulfonyl-quinazolin-7-yl]oxyethanol
    30703
    KA3
    ZINC000069455577    		 1 C11 H20 N2 O2 InChI=1S/C11H20N2O2/c1-15
    -10-4-6-13(7-5-10)11(14)1
    2-8-9-2-3-9/h9-10H,2-8H2,
    1H3,(H,12,14);
    WCMIDDIKVJWNCW-UHFFFAOYSA-N    		 COC1CCN(CC1)C(=O)NCC2CC2; O=C(NCC1CC1)N1
    CCC(OC)CC1    		 N-(cyclopropylmethyl)-4-methoxypiperidine-1-carboxamide
    30704
    KA4    		 1 C19 H12 Cl2 F2 N4 O3 S InChI=1S/C19H12Cl2F2N4O3S
    /c20-12-5-11(9-28)17(21)1
    6(6-12)31(29,30)27-15-4-3
    -14(22)13(18(15)23)2-1-10
    -7-25-19(24)26-8-10/h3-8,
    27-28H,9H2,(H2,24,25,26);
    VJXAWOQPYMAEFQ-UHFFFAOYSA-N    		 c1cc(c(c(c1NS(=O)(=O)c2cc(cc(c2Cl)CO)Cl)
    F)C#Cc3cnc(nc3)N)F; Nc1ncc(cn1)C#Cc2c(F)
    ccc(N[S](=O)(=O)c3cc(Cl)cc(CO)c3Cl)c2F;
    Nc1ncc(cn1)C#Cc2c(ccc(c2F)NS(c3c(Cl)c(cc
    (c3)Cl)CO)(=O)=O)F    		 N-{3-[(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl}-2,5-dichloro-3-(hydroxymethyl)benzene-1-sulfonamide
    30705
    KA5
    CHEMBL138060
    ZINC000003814851    		 2 C17 H18 Cl N5 O2 InChI=1S/C17H18ClN5O2/c1-
    24-10-3-6-13(25-2)9(7-10)
    8-21-12-5-4-11-14(15(12)1
    8)16(19)23-17(20)22-11/h3
    -7,21H,8H2,1-2H3,(H4,19,2
    0,22,23);
    ZQYDKYDSKVGDJP-UHFFFAOYSA-N    		 Clc2c1c(nc(nc1N)N)ccc2NCc3cc(OC)ccc3OC;
    COc1ccc(c(c1)CNc2ccc3c(c2Cl)c(nc(n3)N)N)
    OC; COc1ccc(OC)c(CNc2ccc3nc(N)nc(N)c3c2C
    l)c1    		 5-chloro-N~6~-(2,5-dimethoxybenzyl)quinazoline-2,4,6-triamine
    30706
    KA6    		 4 C20 H24 N8 O3 InChI=1S/C20H24N8O3/c1-25
    -17(15(13-21-25)19(30)26-
    8-10-31-11-9-26)18(29)22-
    14-4-7-28-16(12-14)23-20(
    24-28)27-5-2-3-6-27/h4,7,
    12-13H,2-3,5-6,8-11H2,1H3
    ,(H,22,29);
    CYTHALBFRRATMJ-UHFFFAOYSA-N    		 Cn1c(c(cn1)C(=O)N2CCOCC2)C(=O)Nc3ccn4c(c
    3)nc(n4)N5CCCC5; O=C(c1cnn(C)c1C(=O)Nc1c
    c2nc(nn2cc1)N1CCCC1)N1CCOCC1; Cn1ncc(C(=
    O)N2CCOCC2)c1C(=O)Nc3ccn4nc(nc4c3)N5CCCC
    5    		 1-methyl-4-(morpholine-4-carbonyl)-N-[(4S)-2-(pyrrolidin-1-yl)[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide
    30707
    KA7    		 1 C18 H12 Cl F2 N5 O3 S InChI=1S/C18H12ClF2N5O3S/
    c1-29-17-15(6-11(19)9-23-
    17)30(27,28)26-14-5-4-13(
    20)12(16(14)21)3-2-10-7-2
    4-18(22)25-8-10/h4-9,26H,
    1H3,(H2,22,24,25);
    JGHVXJKGYJYWOP-UHFFFAOYSA-N    		 c2c(c(C#Cc1cnc(N)nc1)c(F)c(c2)NS(c3cc(cn
    c3OC)Cl)(=O)=O)F; COc1c(cc(cn1)Cl)S(=O)(
    =O)Nc2ccc(c(c2F)C#Cc3cnc(nc3)N)F; COc1nc
    c(Cl)cc1[S](=O)(=O)Nc2ccc(F)c(C#Cc3cnc(N
    )nc3)c2F    		 N-{3-[(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl}-5-chloro-2-methoxypyridine-3-sulfonamide
    30708
    KA8    		 2 C21 H23 F N4 O InChI=1S/C21H23FN4O/c22-1
    8-10-20(25-13-18)21(27)26
    -19(12-24)9-14-1-5-16(6-2
    -14)17-7-3-15(11-23)4-8-1
    7/h1-8,18-20,25H,9-10,12-
    13,24H2,(H,26,27)/t18-,19
    -,20-/m0/s1;
    RGWNXQWTRNJRSW-UFYCRDLUSA-N    		 c1cc(ccc1C[C@@H](CN)NC(=O)[C@@H]2C[C@@H]
    (CN2)F)c3ccc(cc3)C#N; NC[CH](Cc1ccc(cc1)
    c2ccc(cc2)C#N)NC(=O)[CH]3C[CH](F)CN3; c1
    cc(ccc1CC(CN)NC(=O)C2CC(CN2)F)c3ccc(cc3)
    C#N; NC[C@H](Cc1ccc(cc1)c2ccc(cc2)C#N)NC
    (=O)[C@@H]3C[C@H](F)CN3    		 (2~{S},4~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-fluoranyl-pyrrolidine-2-carboxamide
    30709
    KA9
    CHEMBL4581204
    ZINC000006794088    		 1 C20 H19 N5 O S InChI=1S/C20H19N5OS/c1-24
    -16-9-8-15(10-17(16)25(2)
    20(24)26)23-18-11-19(22-1
    3-21-18)27-12-14-6-4-3-5-
    7-14/h3-11,13H,12H2,1-2H3
    ,(H,21,22,23);
    UFPZSUZTGMULLK-UHFFFAOYSA-N    		 CN1C(=O)N(C)c2cc(Nc3cc(SCc4ccccc4)ncn3)c
    cc12; CN1c2ccc(cc2N(C1=O)C)Nc3cc(ncn3)SC
    c4ccccc4    		 1,3-dimethyl-5-[[6-(phenylmethylsulfanyl)pyrimidin-4-yl]amino]benzimidazol-2-one
    30710
    KAA
    CHEMBL1163083
    ZINC000040956727    		 30 C16 H26 N8 O7 S InChI=1S/C16H26N8O7S/c17-
    4-2-1-3-8(18)15(27)23-32(
    28,29)30-5-9-11(25)12(26)
    16(31-9)24-7-22-10-13(19)
    20-6-21-14(10)24/h6-9,11-
    12,16,25-26H,1-5,17-18H2,
    (H,23,27)(H2,19,20,21)/t8
    -,9+,11+,12+,16+/m0/s1;
    NARKTLKJPPMFJF-LEJQEAHTSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)COS(=O)(=O)NC(=O)[C@H](CCCCN)N)O)
    O)N; NCCCC[CH](N)C(=O)N[S](=O)(=O)OC[CH]
    1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23; N
    CCCC[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1O[C
    @H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23; O
    =C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O
    )C3O)C(N)CCCCN; c1nc(c2c(n1)n(cn2)C3C(C(
    C(O3)COS(=O)(=O)NC(=O)C(CCCCN)N)O)O)N    		 5'-O-[(L-LYSYLAMINO)SULFONYL]ADENOSINE;
    5'-O-[N-(L-LYSYL)SULFAMOYL]ADENOSINE
    30711
    KAB
    DB03616
    ZINC000263621247    		 3 C48 H75 N5 O14 InChI=1S/C48H75N5O14/c1-2
    7-19-33(66-48(49)58)21-43
    (57)67-41(22-40(60-9)28(2
    )15-16-37(55)30(4)44(61-1
    0)29(3)17-18-53(7)26-54)3
    2(6)39(59-8)13-12-14-42-5
    0-35(24-63-42)46-52-36(25
    -65-46)47-51-34(23-64-47)
    45(62-11)31(5)38(56)20-27
    /h12,14,17-18,23-25,27-33
    ,38-41,44-45,48,54,56,58H
    ,13,15-16,19-22,26,49H2,1
    -11H3/b14-12+,18-17+/t27-
    ,28-,29+,30-,31-,32+,33-,
    38-,39-,40-,41-,44+,45+,4
    8+/m0/s1;
    XYKNXOJYKRVXBX-ZAUPHERQSA-N    		 C[C@H]1C[C@@H](CC(=O)O[C@H]([C@@H]([C@H]
    (C\C=C\c2nc(co2)-c3nc(co3)-c4nc(co4)[C@@
    H]([C@H]([C@H](C1)O)C)OC)OC)C)C[C@@H]([C
    @@H](C)CCC(=O)[C@H](C)[C@@H]([C@H](C)\C=
    C\N(C)CO)OC)OC)O[C@H](N)O; CC1CC(CC(=O)O
    C(C(C(CC=Cc2nc(co2)-c3nc(co3)-c4nc(co4)C
    (C(C(C1)O)C)OC)OC)C)CC(C(C)CCC(=O)C(C)C(
    C(C)C=CN(C)CO)OC)OC)OC(N)O; O=C(C(C)C(OC
    )C(\C=C\N(C)CO)C)CCC(C)C(OC)CC4OC(=O)CC(
    OC(O)N)CC(C)CC(O)C(C)C(OC)c1nc(oc1)c2nc(
    oc2)c3nc(oc3)C=CCC(OC)C4C; CO[CH]1CC=Cc2
    occ(n2)c3occ(n3)c4occ(n4)[CH](OC)[CH](C)
    [CH](O)C[CH](C)C[CH](CC(=O)O[CH](C[CH](O
    C)[CH](C)CCC(=O)[CH](C)[CH](OC)[CH](C)C=
    CN(C)CO)[CH]1C)O[CH](N)O; CO[C@H]1C/C=C/
    c2occ(n2)c3occ(n3)c4occ(n4)[C@H](OC)[C@@
    H](C)[C@@H](O)C[C@@H](C)C[C@@H](CC(=O)O[
    C@@H](C[C@H](OC)[C@@H](C)CCC(=O)[C@H](C)
    [C@H](OC)[C@H](C)\C=C\N(C)CO)[C@@H]1C)O[
    C@H](N)O    		 KABIRAMIDE C
    30712
    KAC
    CHEMBL122303
    ZINC000002008743    		 0 C11 H13 N O3 InChI=1S/C11H13NO3/c13-10
    (14)7-4-8-12-11(15)9-5-2-
    1-3-6-9/h1-3,5-6H,4,7-8H2
    ,(H,12,15)(H,13,14);
    BOZHPKGNNJPZKV-UHFFFAOYSA-N    		 O=C(NCCCC(=O)O)c1ccccc1; c1ccc(cc1)C(=O)
    NCCCC(=O)O; OC(=O)CCCNC(=O)c1ccccc1    		 4-(benzoylamino)butanoic acid
    30713
    KAE    		 2 C25 H26 Cl2 N4 O3 InChI=1S/C25H26Cl2N4O3/c2
    6-21-6-5-17(13-22(21)27)3
    0-7-8-31(18(16-30)15-29-9
    -11-34-12-10-29)25(33)20-
    14-24(32)28-23-4-2-1-3-19
    (20)23/h1-6,13-14,18H,7-1
    2,15-16H2,(H,28,32)/t18-/
    m0/s1;
    LBLGMVCPRZTJIF-SFHVURJKSA-N    		 Clc1ccc(cc1Cl)N2CCN([CH](CN3CCOCC3)C2)C(
    =O)C4=CC(=O)Nc5ccccc45; c1ccc2c(c1)C(=CC
    (=O)N2)C(=O)N3CCN(CC3CN4CCOCC4)c5ccc(c(c
    5)Cl)Cl; c1ccc2c(c1)C(=CC(=O)N2)C(=O)N3C
    CN(C[C@@H]3CN4CCOCC4)c5ccc(c(c5)Cl)Cl; C
    lc1ccc(cc1Cl)N2CCN([C@@H](CN3CCOCC3)C2)C
    (=O)C4=CC(=O)Nc5ccccc45    		 4-[(2~{S})-4-(3,4-dichlorophenyl)-2-(morpholin-4-ylmethyl)piperazin-1-yl]carbonyl-1~{H}-quinolin-2-one
    30714
    KAF
    ZINC000024965020    		 1 C28 H30 N2 O6 InChI=1S/C28H30N2O6/c31-2
    5(29-23(27(33)34)18-20-10
    -4-1-5-11-20)16-17-28(35,
    36)24(19-21-12-6-2-7-13-2
    1)30-26(32)22-14-8-3-9-15
    -22/h1-15,23-24,35-36H,16
    -19H2,(H,29,31)(H,30,32)(
    H,33,34)/t23-,24-/m0/s1;
    XSYPPQBCHNRTIT-ZEQRLZLVSA-N    		 c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)CCC([C@H]
    (Cc2ccccc2)NC(=O)c3ccccc3)(O)O; OC(=O)[C
    H](Cc1ccccc1)NC(=O)CCC(O)(O)[CH](Cc2cccc
    c2)NC(=O)c3ccccc3; OC(=O)[C@H](Cc1ccccc1
    )NC(=O)CCC(O)(O)[C@H](Cc2ccccc2)NC(=O)c3
    ccccc3; O=C(O)C(NC(=O)CCC(O)(O)C(NC(=O)c
    1ccccc1)Cc2ccccc2)Cc3ccccc3; c1ccc(cc1)C
    C(C(=O)O)NC(=O)CCC(C(Cc2ccccc2)NC(=O)c3c
    cccc3)(O)O    		 N-{(5S)-4,4-dihydroxy-6-phenyl-5-[(phenylcarbonyl)amino]hexanoyl}-L-phenylalanine
    30715
    KAG
    ZINC000058650174    		 0 C14 H20 N5 O8 P InChI=1S/C14H20N5O8P/c1-7
    (2-3-20)16-14-17-12-11(13
    (22)18-14)15-6-19(12)10-4
    -8(21)9(27-10)5-26-28(23,
    24)25/h3,6-10,21H,2,4-5H2
    ,1H3,(H2,23,24,25)(H2,16,
    17,18,22)/t7-,8-,9+,10+/m
    0/s1;
    LLZCTKFQBACUDS-AXTSPUMRSA-N    		 C[C@@H](CC=O)NC1=Nc2n(cnc2C(=O)N1)[C@H]3
    C[C@H](O)[C@@H](CO[P](O)(O)=O)O3; C[CH](
    CC=O)NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[
    CH](CO[P](O)(O)=O)O3; O=CCC(NC3=Nc1c(ncn
    1C2OC(C(O)C2)COP(=O)(O)O)C(=O)N3)C; CC(C
    C=O)NC1=Nc2c(ncn2C3CC(C(O3)COP(=O)(O)O)O
    )C(=O)N1; C[C@@H](CC=O)NC1=Nc2c(ncn2[C@H
    ]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)C(=O)N1    		 2'-DEOXY-N-[(1S)-1-METHYL-3-OXOPROPYL]GUANOSINE 5'-PHOSPHATE
    30716
    KAH    		 1 C6 H13 N O3 InChI=1S/C6H13NO3/c1-4(7)
    5(8)2-3-6(9)10/h4-5,8H,2-
    3,7H2,1H3,(H,9,10)/t4-,5-
    /m1/s1;
    LUMVYMITQCJEGS-RFZPGFLSSA-N    		 CC(C(CCC(=O)O)O)N; C[C@@H](N)[C@H](O)CCC
    (O)=O; C[C@H]([C@@H](CCC(=O)O)O)N; O=C(O
    )CCC(O)C(N)C; C[CH](N)[CH](O)CCC(O)=O    		 5-AMINO-4-HYDROXYHEXANOIC ACID;
    4-KETO-5-AMINO-HEXANOIC ACID
    30717
    KAI
    CHEMBL275040
    DB21189
    ZINC000003995575    		 87 C10 H15 N O4 InChI=1S/C10H15NO4/c1-5(2
    )7-4-11-9(10(14)15)6(7)3-
    8(12)13/h6-7,9,11H,1,3-4H
    2,2H3,(H,12,13)(H,14,15)/
    t6-,7+,9-/m0/s1;
    VLSMHEGGTFMBBZ-OOZYFLPDSA-N    		 CC(=C)C1CNC(C1CC(=O)O)C(=O)O; CC(=C)[CH]
    1CN[CH]([CH]1CC(O)=O)C(O)=O; O=C(O)C1NCC
    (\C(=C)C)C1CC(=O)O; CC(=C)[C@H]1CN[C@@H]
    ([C@H]1CC(=O)O)C(=O)O; CC(=C)[C@H]1CN[C@
    @H]([C@H]1CC(O)=O)C(O)=O    		 3-(CARBOXYMETHYL)-4-ISOPROPENYLPROLINE;
    KAINATE
    30718
    KAK
    ZINC000013517233    		 0 C10 H14 N5 O7 P InChI=1S/C10H14N5O7P/c11-
    10-13-7-6(8(17)14-10)12-3
    -15(7)9-5(16)1-4(22-9)2-2
    1-23(18,19)20/h3-5,9,16H,
    1-2H2,(H2,18,19,20)(H3,11
    ,13,14,17)/t4-,5+,9+/m0/s
    1;
    FDFODSATEZEUMJ-OBXARNEKSA-N    		 NC1=NC(=O)c2ncn([C@@H]3O[C@H](CO[P](O)(O
    )=O)C[C@H]3O)c2N1; c1nc2c(n1C3C(CC(O3)CO
    P(=O)(O)O)O)NC(=NC2=O)N; NC1=NC(=O)c2ncn
    ([CH]3O[CH](CO[P](O)(O)=O)C[CH]3O)c2N1;
    c1nc2c(n1[C@H]3[C@@H](C[C@H](O3)COP(=O)(
    O)O)O)NC(=NC2=O)N    		 3'-deoxy-guanosine-5'-monophosphate
    30719
    KAL    		 8 C30 H48 N2 O7 InChI=1S/C30H48N2O7/c1-20
    (14-22(3)15-23(4)17-28(35
    )36)12-10-8-7-9-11-13-21(
    2)16-26(33)18-27(34)19-32
    -29(37)24(5)25(6)39-30(31
    )38/h7-9,11,17,21-22,24-2
    5,27,34H,1,10,12-16,18-19
    H2,2-6H3,(H2,31,38)(H,32,
    37)(H,35,36)/b8-7-,11-9+,
    23-17+/t21-,22+,24+,25+,2
    7+/m0/s1;
    GENAAYFYLGYPIQ-DPTWSAQQSA-N    		 C[C@@H](C/C=C/C=C\CCC(=C)C[C@@H](C)C/C(=
    C/C(=O)O)/C)CC(=O)C[C@H](CNC(=O)[C@H](C)
    [C@@H](C)OC(=O)N)O; C[CH](CC=CC=CCCC(=C)
    C[CH](C)CC(C)=CC(O)=O)CC(=O)C[CH](O)CNC(
    =O)[CH](C)[CH](C)OC(N)=O; CC(CC=CC=CCCC(
    =C)CC(C)CC(=CC(=O)O)C)CC(=O)CC(CNC(=O)C(
    C)C(C)OC(=O)N)O; C[C@@H](C\C=C\C=C/CCC(=
    C)C[C@@H](C)C\C(C)=C\C(O)=O)CC(=O)C[C@@H
    ](O)CNC(=O)[C@H](C)[C@@H](C)OC(N)=O    		 Kalimantacin;
    batumin
    30720
    KAM
    DB03160
    ZINC000005930319    		 1 C17 H27 N2 O8 P InChI=1S/C17H27N2O8P/c1-1
    1(15(20)6-4-3-5-7-16(21)2
    2)19-9-14-13(10-27-28(24,
    25)26)8-18-12(2)17(14)23/
    h8,11,19,23H,3-7,9-10H2,1
    -2H3,(H,21,22)(H2,24,25,2
    6)/t11-/m0/s1;
    YXEXNGWPUWJMIT-NSHDSACASA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C)C(=O)CCCC
    CC(=O)O)O; O=C(O)CCCCCC(=O)C(NCc1c(cnc(c
    1O)C)COP(=O)(O)O)C; Cc1c(c(c(cn1)COP(=O)
    (O)O)CN[C@@H](C)C(=O)CCCCCC(=O)O)O; C[C@
    H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(=O)CC
    CCCC(O)=O; C[CH](NCc1c(O)c(C)ncc1CO[P](O
    )(O)=O)C(=O)CCCCCC(O)=O    		 N-[7-KETO-8-AMINOPELARGONIC ACID]-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE];
    N-PYRIDOXYL-7-KETO-8-AMINOPELARGONIC ACID-5'-MONOPHOSPHATE
    30721
    KAN
    CHEMBL1384
    DB01172
    ZINC000008214590    		 86 C18 H36 N4 O11 InChI=1S/C18H36N4O11/c19-
    2-6-10(25)12(27)13(28)18(
    30-6)33-16-5(21)1-4(20)15
    (14(16)29)32-17-11(26)8(2
    2)9(24)7(3-23)31-17/h4-18
    ,23-29H,1-3,19-22H2/t4-,5
    +,6-,7-,8+,9-,10-,11-,12+
    ,13-,14-,15+,16-,17-,18-/
    m1/s1;
    SBUJHOSQTJFQJX-NOAMYHISSA-N    		 NC[CH]1O[CH](O[CH]2[CH](N)C[CH](N)[CH](O
    [CH]3O[CH](CO)[CH](O)[CH](N)[CH]3O)[CH]2
    O)[CH](O)[CH](O)[CH]1O; NC[C@H]1O[C@H](O
    [C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O
    [C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2
    O)[C@H](O)[C@@H](O)[C@@H]1O; O(C2C(O)C(O
    C1OC(CN)C(O)C(O)C1O)C(N)CC2N)C3OC(C(O)C(
    N)C3O)CO; C1[C@H]([C@@H]([C@H]([C@@H]([C
    @H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](
    O2)CN)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H
    ]([C@H](O3)CO)O)N)O)N; C1C(C(C(C(C1N)OC2
    C(C(C(C(O2)CN)O)O)O)O)OC3C(C(C(C(O3)CO)O
    )N)O)N    		 KANAMYCIN A
    30722
    KAO
    CHEMBL2425156
    ZINC000095921129    		 2 C26 H27 N5 O InChI=1S/C26H27N5O/c1-18-
    7-13-22(14-8-18)31-24(16-
    23(30-31)26(2,3)4)29-25(3
    2)28-21-11-9-19(10-12-21)
    20-6-5-15-27-17-20/h5-17H
    ,1-4H3,(H2,28,29,32);
    JMQOIKOCLOMDPW-UHFFFAOYSA-N    		 Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(cc3)c4cc
    cnc4)C(C)(C)C; Cc1ccc(cc1)n2c(cc(n2)C(C)
    (C)C)NC(=O)Nc3ccc(cc3)c4cccnc4; O=C(Nc2c
    cc(c1cccnc1)cc2)Nc4cc(nn4c3ccc(cc3)C)C(C
    )(C)C    		 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[4-(pyridin-3-yl)phenyl]urea
    30723
    KAP
    DB02274
    ZINC000001532843    		 22 C9 H17 N O3 InChI=1S/C9H17NO3/c1-7(10
    )8(11)5-3-2-4-6-9(12)13/h
    7H,2-6,10H2,1H3,(H,12,13)
    /t7-/m0/s1;
    GUAHPAJOXVYFON-ZETCQYMHSA-N    		 O=C(CCCCCC(=O)O)C(N)C; C[C@@H](C(=O)CCCC
    CC(=O)O)N; CC(C(=O)CCCCCC(=O)O)N; C[CH](
    N)C(=O)CCCCCC(O)=O; C[C@H](N)C(=O)CCCCCC
    (O)=O    		 7-KETO-8-AMINOPELARGONIC ACID
    30724
    KAQ    		 2 C22 H26 N4 O S InChI=1S/C22H26N4OS/c1-28
    -20-11-21(25-14-20)22(27)
    26-19(13-24)10-15-2-6-17(
    7-3-15)18-8-4-16(12-23)5-
    9-18/h2-9,19-21,25H,10-11
    ,13-14,24H2,1H3,(H,26,27)
    /t19-,20-,21-/m0/s1;
    BNJRFAPLBXBIIM-ACRUOGEOSA-N    		 CS[CH]1CN[CH](C1)C(=O)N[CH](CN)Cc2ccc(cc
    2)c3ccc(cc3)C#N; CSC1CC(NC1)C(=O)NC(Cc2c
    cc(cc2)c3ccc(cc3)C#N)CN; CS[C@H]1C[C@H](
    NC1)C(=O)N[C@@H](Cc2ccc(cc2)c3ccc(cc3)C#
    N)CN; CS[C@@H]1CN[C@@H](C1)C(=O)N[C@H](C
    N)Cc2ccc(cc2)c3ccc(cc3)C#N    		 (2~{S},4~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-methylsulfanyl-pyrrolidine-2-carboxamide
    30725
    KAR
    DB02868
    ZINC000098209070    		 1 C46 H56 Cl N5 O7 InChI=1S/C46H56ClN5O7/c1-
    6-42-14-10-17-51-19-15-44
    (37(42)51)31-21-32(35(57-
    4)22-34(31)49(3)38(44)46(
    26-42)39(53)52(20-16-47)4
    1(55)59-46)45(40(54)58-5)
    24-28-23-43(56,7-2)27-50(
    25-28)18-13-30-29-11-8-9-
    12-33(29)48-36(30)45/h8-1
    2,14,21-22,28,37-38,48,56
    H,6-7,13,15-20,23-27H2,1-
    5H3/t28-,37-,38+,42-,43-,
    44+,45-,46+/m0/s1;
    NUXKIZBEPYVRKP-RWBWKAGLSA-N    		 CC[C]1(O)C[CH]2CN(CCc3c([nH]c4ccccc34)[C
    ](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[CH]7[C]8
    (C[C]9(CC)C=CCN%10CC[C]67[CH]9%10)OC(=O)
    N(CCCl)C8=O)C1; CC[C@]1(O)C[C@@H]2CN(CCc
    3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6
    c(cc5OC)N(C)[C@H]7[C@@]8(C[C@]9(CC)C=CCN
    %10CC[C@]67[C@H]9%10)OC(=O)N(CCCl)C8=O)C
    1; O=C(OC)C4(c2c(c1ccccc1n2)CCN3CC(O)(CC
    )CC(C3)C4)c%10cc6c(N(C7C5(OC(=O)N(C5=O)C
    CCl)CC9(C=CCN8CCC67C89)CC)C)cc%10OC; CCC
    1(CC2CC(c3c(c4ccccc4[nH]3)CCN(C2)C1)(c5c
    c6c(cc5OC)N(C7C68CCN9C8C(CC71C(=O)N(C(=O
    )O1)CCCl)(C=CC9)CC)C)C(=O)OC)O; CC[C@@]1
    (C[C@H]2C[C@@](c3c(c4ccccc4[nH]3)CC[N@](
    C2)C1)(c5cc6c(cc5OC)[N@]([C@@H]7[C@]68CC
    [N@]9[C@H]8[C@](C[C@]71C(=O)N(C(=O)O1)CC
    Cl)(C=CC9)CC)C)C(=O)OC)O    		 3"-(BETA-CHLOROETHYL)-2",4"-DIOXO-3, 5"-SPIRO-OXAZOLIDINO-4-DEACETOXY-VINBLASTINE
    30726
    KAS    		 4 C10 H11 B N3 O7 P InChI=1S/C10H11BN3O7P/c15
    -10(16)8-3-1-2-7(4-8)9-5-
    14(13-12-9)6-11(17)21-22(
    18,19)20/h1-5,17H,6H2,(H,
    15,16)(H2,18,19,20);
    HJSPORKXLABRNX-UHFFFAOYSA-N    		 OC(c1cccc(c1)c2cn(CB(OP(=O)(O)O)O)nn2)=O
    ; B(Cn1cc(nn1)c2cccc(c2)C(=O)O)(O)OP(=O)
    (O)O; OB(Cn1cc(nn1)c2cccc(c2)C(O)=O)O[P]
    (O)(O)=O    		 3-(1-{[hydroxy(phosphonooxy)boranyl]methyl}-1H-1,2,3-triazol-4-yl)benzoic acid
    30727
    KAT    		 1 C13 H15 N5 O InChI=1S/C13H15N5O/c19-13
    (18-7-6-14-15-18)17-10-8-
    16(9-11-17)12-4-2-1-3-5-1
    2/h1-7H,8-11H2;
    ILKSIXGCKDCMDG-UHFFFAOYSA-N    		 O=C(N1CCN(CC1)c2ccccc2)n3ccnn3; c1ccc(cc
    1)N2CCN(CC2)C(=O)n3ccnn3; C1N(CCN(C1)C(n
    2ccnn2)=O)c3ccccc3    		 (4-phenylpiperazin-1-yl)(1H-1,2,3-triazol-1-yl)methanone
    30728
    KAU    		 4 C19 H19 Cl N6 O InChI=1S/C19H19ClN6O/c1-2
    5-12-16(13-4-7-21-8-5-13)
    18(24-25)19(27)23-15-6-9-
    26(11-15)17-3-2-14(20)10-
    22-17/h2-5,7-8,10,12,15H,
    6,9,11H2,1H3,(H,23,27)/t1
    5-/m1/s1;
    YRJORQQDPLPVBU-OAHLLOKOSA-N    		 Cn1cc(c(n1)C(=O)NC2CCN(C2)c3ccc(cn3)Cl)c
    4ccncc4; Cn1cc(c2ccncc2)c(n1)C(=O)N[CH]3
    CCN(C3)c4ccc(Cl)cn4; O=C(NC1CCN(C1)c1ccc
    (Cl)cn1)c1nn(C)cc1c1ccncc1; Cn1cc(c(n1)C
    (=O)N[C@@H]2CCN(C2)c3ccc(cn3)Cl)c4ccncc4
    ; Cn1cc(c2ccncc2)c(n1)C(=O)N[C@@H]3CCN(C
    3)c4ccc(Cl)cn4    		 N-[(3R)-1-(5-chloropyridin-2-yl)pyrrolidin-3-yl]-1-methyl-4-(pyridin-4-yl)-1H-pyrazole-3-carboxamide
    30729
    KAV    		 2 C23 H19 F3 N6 O2 InChI=1S/C23H19F3N6O2/c1-
    32-18-9-8-16(34-20-11-19(
    27-12-28-20)31-21(33)13-2
    -3-13)10-17(18)30-22(32)2
    9-15-6-4-14(5-7-15)23(24,
    25)26/h4-13H,2-3H2,1H3,(H
    ,29,30)(H,27,28,31,33);
    YGSUBARKRPZWKJ-UHFFFAOYSA-N    		 Cn1c(Nc2ccc(cc2)C(F)(F)F)nc3cc(Oc4cc(NC(
    =O)C5CC5)ncn4)ccc13; Cn1c2ccc(cc2nc1Nc3c
    cc(cc3)C(F)(F)F)Oc4cc(ncn4)NC(=O)C5CC5;
    c1(ccc(cc1)C(F)(F)F)Nc5n(C)c4c(cc(Oc3cc(
    NC(C2CC2)=O)ncn3)cc4)n5    		 N-{6-[(1-methyl-2-{[4-(trifluoromethyl)phenyl]amino}-1H-benzimidazol-5-yl)oxy]pyrimidin-4-yl}cyclopropanecarboxamide
    30730
    KAW
    ZINC000024965023    		 1 C30 H31 N3 O6 InChI=1S/C30H31N3O6/c34-2
    7(32-25(29(36)37)18-22-19
    -31-24-14-8-7-13-23(22)24
    )15-16-30(38,39)26(17-20-
    9-3-1-4-10-20)33-28(35)21
    -11-5-2-6-12-21/h1-14,19,
    25-26,31,38-39H,15-18H2,(
    H,32,34)(H,33,35)(H,36,37
    )/t25-,26-/m0/s1;
    YDVCMWDLPUDBQG-UIOOFZCWSA-N    		 OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(
    O)(O)[C@H](Cc3ccccc3)NC(=O)c4ccccc4; O=C
    (c1ccccc1)NC(Cc2ccccc2)C(O)(O)CCC(=O)NC(
    C(=O)O)Cc4c3ccccc3nc4; c1ccc(cc1)C[C@@H]
    (C(CCC(=O)N[C@@H](Cc2c[nH]c3c2cccc3)C(=O
    )O)(O)O)NC(=O)c4ccccc4; OC(=O)[CH](Cc1c[
    nH]c2ccccc12)NC(=O)CCC(O)(O)[CH](Cc3cccc
    c3)NC(=O)c4ccccc4; c1ccc(cc1)CC(C(CCC(=O
    )NC(Cc2c[nH]c3c2cccc3)C(=O)O)(O)O)NC(=O)
    c4ccccc4    		 N-{(5S)-4,4-dihydroxy-6-phenyl-5-[(phenylcarbonyl)amino]hexanoyl}-L-tryptophan
    30731
    KAX    		 1 C21 H25 F N10 O9 P2 InChI=1S/C21H25FN10O9P2/c
    22-14-10(31-7-29-15-18(23
    )25-5-27-20(15)31)1-9-3-3
    7-42(33,34)40-11-2-13(32-
    8-30-16-19(24)26-6-28-21(
    16)32)39-12(11)4-38-43(35
    ,36)41-17(9)14/h5-14,17H,
    1-4H2,(H,33,34)(H,35,36)(
    H2,23,25,27)(H2,24,26,28)
    /t9-,10-,11+,12-,13-,14+,
    17-/m1/s1;
    GDZZWFCZGHMWGL-DRCAKWDSSA-N    		 Nc1ncnc2n(cnc12)[C@H]3C[C@@H]4O[P](O)(=O
    )OC[C@H]5C[C@H]([C@H](F)[C@@H]5O[P](O)(=
    O)OC[C@H]4O3)n6cnc7c(N)ncnc67; c1nc(c2c(
    n1)n(cn2)C3CC4COP(=O)(OC5CC(OC5COP(=O)(O
    C4C3F)O)n6cnc7c6ncnc7N)O)N; c1nc(c2c(n1)
    n(cn2)[C@@H]3C[C@@H]4COP(=O)(O[C@H]5C[C@
    @H](O[C@@H]5COP(=O)(O[C@H]4[C@H]3F)O)n6c
    nc7c6ncnc7N)O)N; Nc1ncnc2n(cnc12)[CH]3C[
    CH]4O[P](O)(=O)OC[CH]5C[CH]([CH](F)[CH]5
    O[P](O)(=O)OC[CH]4O3)n6cnc7c(N)ncnc67    		 9-[(1~{R},6~{R},8~{R},10~{S},15~{R},17~{R},18~{S})-8-(6-aminopurin-9-yl)-18-fluoranyl-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-17-yl]purin-6-amine
    30732
    KAY
    CHEMBL571530
    ZINC000000389681    		 2 C9 H8 O4 InChI=1S/C9H8O4/c1-5-2-3-
    6(8(10)11)7(4-5)9(12)13/h
    2-4H,1H3,(H,10,11)(H,12,1
    3);
    CWJJAFQCTXFSTA-UHFFFAOYSA-N    		 Cc1ccc(C(O)=O)c(c1)C(O)=O; C(c1cc(C)ccc1
    C(O)=O)(O)=O; Cc1ccc(c(c1)C(=O)O)C(=O)O    		 4-methylbenzene-1,2-dicarboxylic acid
    30733
    KAZ
    CHEMBL4790324    		 1 C27 H29 N3 O3 InChI=1S/C27H29N3O3/c1-29
    -13-15-30(16-14-29)19-20-
    9-11-21(12-10-20)22-6-4-7
    -24(17-22)27(33)28-25-8-3
    -2-5-23(25)18-26(31)32/h2
    -12,17H,13-16,18-19H2,1H3
    ,(H,28,33)(H,31,32);
    UTWXDNZWMQAUKL-UHFFFAOYSA-N    		 CN1CCN(CC1)Cc2ccc(cc2)c3cccc(c3)C(=O)Nc4
    ccccc4CC(O)=O; CN1CCN(CC1)Cc2ccc(cc2)c3c
    ccc(c3)C(=O)Nc4ccccc4CC(=O)O    		 2-[2-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]carbonylamino]phenyl]ethanoic acid
    30734
    KB0
    ZINC000165887396    		 1 C22 H18 O2 InChI=1S/C22H18O2/c1-14-1
    1-18(24)12-21-19(14)13-20
    (15-7-9-17(23)10-8-15)22(
    21)16-5-3-2-4-6-16/h2-12,
    23-24H,13H2,1H3;
    KXVQYSIZQKFFIZ-UHFFFAOYSA-N    		 Cc1cc(cc2c1CC(=C2c3ccccc3)c4ccc(cc4)O)O;
    Cc1cc(O)cc2c1CC(=C2c3ccccc3)c4ccc(O)cc4
    ; c3(c2CC(c1ccc(cc1)O)=C(c2cc(c3)O)c4ccc
    cc4)C    		 2-(4-hydroxyphenyl)-7-methyl-3-phenyl-1H-inden-5-ol;
    KB095285
    30735
    KB1
    CHEMBL4518968    		 2 C21 H26 F N7 O5 InChI=1S/C21H26FN7O5/c22-
    12-3-1-11(2-4-12)7-28(6-5
    -13(23)21(32)33)8-14-16(3
    0)17(31)20(34-14)29-10-27
    -15-18(24)25-9-26-19(15)2
    9/h1-4,9-10,13-14,16-17,2
    0,30-31H,5-8,23H2,(H,32,3
    3)(H2,24,25,26)/t13-,14+,
    16+,17+,20+/m0/s1;
    UBYUMSGWGXUICY-SWQDORGXSA-N    		 N[CH](CCN(C[CH]1O[CH]([CH](O)[CH]1O)n2cn
    c3c(N)ncnc23)Cc4ccc(F)cc4)C(O)=O; N[C@@H
    ](CCN(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c
    nc3c(N)ncnc23)Cc4ccc(F)cc4)C(O)=O; Nc1nc
    nc2n(cnc12)C3OC(C(C3O)O)CN(Cc4ccc(cc4)F)
    CCC(N)C(O)=O; c1cc(ccc1CN(CCC(C(=O)O)N)C
    C2C(C(C(O2)n3cnc4c3ncnc4N)O)O)F; c1cc(cc
    c1CN(CC[C@@H](C(=O)O)N)C[C@@H]2[C@H]([C@
    H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)F    		 5'-{[(3S)-3-amino-3-carboxypropyl][(4-fluorophenyl)methyl]amino}-5'-deoxyadenosine
    30736
    KB2
    ZINC000044681651    		 1 C24 H33 N5 O InChI=1S/C24H33N5O/c1-6-7
    -10-22(18(4)30)29-16-23(2
    7-28-29)24(5,17(2)3)26-15
    -19-11-12-21-20(14-19)9-8
    -13-25-21/h8-9,11-14,16-1
    7,22,26H,6-7,10,15H2,1-5H
    3/t22-,24-/m0/s1;
    XHOTUPQHXLRCJV-UPVQGACJSA-N    		 CCCC[C@@H](C(=O)C)n1cc(nn1)[C@](C)(C(C)C
    )NCc2ccc3c(c2)cccn3; CCCCC(C(=O)C)n1cc(n
    n1)C(C)(C(C)C)NCc2ccc3c(c2)cccn3; CCCC[C
    @H](n1cc(nn1)[C@@](C)(NCc2ccc3ncccc3c2)C
    (C)C)C(C)=O; CCCC[CH](n1cc(nn1)[C](C)(NC
    c2ccc3ncccc3c2)C(C)C)C(C)=O; O=C(C(n1nnc
    (c1)C(NCc3cc2cccnc2cc3)(C)C(C)C)CCCC)C    		 (3S)-3-(4-{(1S)-1,2-dimethyl-1-[(quinolin-6-ylmethyl)amino]propyl}-1H-1,2,3-triazol-1-yl)heptan-2-one
    30737
    KB3
    ZINC000003638528    		 9 C9 H9 N3 O2 InChI=1S/C9H9N3O2/c1-13-7
    -5-3-2-4-6(7)8-11-12-9(10
    )14-8/h2-5H,1H3,(H2,10,12
    );
    HTILGWBWTPTFES-UHFFFAOYSA-N    		 COc1ccccc1c2nnc(o2)N; COc1ccccc1c2oc(N)n
    n2; Nc1nnc(o1)c1ccccc1OC    		 (5M)-5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-amine
    30738
    KB4
    CHEMBL4520878    		 2 C16 H12 Cl N5 O2 InChI=1S/C16H12ClN5O2/c1-
    24-9-4-5-12-11(7-9)19-13(
    23)8-22(12)15-14-10(3-2-6
    -18-14)20-16(17)21-15/h2-
    7H,8H2,1H3,(H,19,23);
    LHARPASIDWIFEJ-UHFFFAOYSA-N    		 COc1ccc2c(c1)NC(=O)CN2c3c4c(cccn4)nc(n3)
    Cl; n4c1cccnc1c(N2c3c(NC(=O)C2)cc(OC)cc3
    )nc4Cl; COc1ccc2N(CC(=O)Nc2c1)c3nc(Cl)nc
    4cccnc34    		 4-(2-chloropyrido[3,2-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one
    30739
    KB5
    CHEMBL1720102
    ZINC000018125321    		 1 C5 H5 N5 S InChI=1S/C5H5N5S/c6-3-2-4
    (8-1-7-3)10-5(11)9-2/h1H,
    (H4,6,7,8,9,10,11);
    BHVOFCPOXNYVCE-UHFFFAOYSA-N    		 c1nc(c2c(n1)[nH]c(n2)S)N; Nc1ncnc2[nH]c(
    S)nc12    		 6-azanyl-9~{H}-purine-8-thiol
    30740
    KB6    		 4 C21 H17 F N2 O2 InChI=1S/C21H17FN2O2/c1-1
    4-19(24-21(26-14)15-6-8-1
    8(22)9-7-15)10-11-25-20-1
    2-16-4-2-3-5-17(16)13-23-
    20/h2-9,12-13H,10-11H2,1H
    3;
    FMBOBXXAORGVDA-UHFFFAOYSA-N    		 Cc1c(nc(o1)c2ccc(cc2)F)CCOc3cc4ccccc4cn3
    ; Fc1ccc(cc1)c1nc(CCOc2cc3ccccc3cn2)c(C)
    o1; Cc1oc(nc1CCOc2cc3ccccc3cn2)c4ccc(F)c
    c4    		 3-{2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy}isoquinoline
    30741
    KB7    		 1 C13 H18 N6 O6 InChI=1S/C13H18N6O6/c1-2-
    15-13(23)24-3-5-7(20)8(21
    )11(25-5)19-4-16-6-9(19)1
    7-12(14)18-10(6)22/h4-5,7
    -8,11,20-21H,2-3H2,1H3,(H
    ,15,23)(H3,14,17,18,22)/t
    5-,7-,8-,11-/m1/s1;
    UQGAPQHFXCJSGR-IOSLPCCCSA-N    		 CCNC(=O)OCC1C(C(C(O1)n2cnc3c2N=C(NC3=O)N
    )O)O; CCNC(=O)OC[C@@H]1[C@H]([C@H]([C@@H
    ](O1)n2cnc3c2N=C(NC3=O)N)O)O; CCNC(=O)OC
    [C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O
    )NC(=Nc23)N; N1C(c3c(N=C1N)n(C2C(C(C(COC
    (=O)NCC)O2)O)O)cn3)=O; CCNC(=O)OC[CH]1O[
    CH]([CH](O)[CH]1O)n2cnc3C(=O)NC(=Nc23)N    		 5'-O-(ethylcarbamoyl)guanosine
    30742
    KB8
    CHEMBL2441619
    ZINC000000170719    		 3 C15 H16 F3 N3 InChI=1S/C15H16F3N3/c1-10
    -2-3-12-11(8-10)13(21-6-4
    -19-5-7-21)9-14(20-12)15(
    16,17)18/h2-3,8-9,19H,4-7
    H2,1H3;
    ZKHOZLXKYFBVMY-UHFFFAOYSA-N    		 Cc1ccc2c(c1)c(cc(n2)C(F)(F)F)N3CCNCC3; F
    C(F)(F)c1nc3c(c(c1)N2CCNCC2)cc(cc3)C; Cc
    1ccc2nc(cc(N3CCNCC3)c2c1)C(F)(F)F    		 6-methyl-4-(piperazin-1-yl)-2-(trifluoromethyl)quinoline
    30743
    KB9    		 5 C24 H29 N3 O InChI=1S/C24H29N3O/c1-2-3
    -24(28)23-17-21-16-20(19-
    8-13-26-14-9-19)4-5-22(21
    )27(23)15-10-18-6-11-25-1
    2-7-18/h4-5,8-9,13-14,16-
    18,25H,2-3,6-7,10-12,15H2
    ,1H3;
    IYABFOYSNZVVSL-UHFFFAOYSA-N    		 CCCC(=O)c1cc2cc(ccc2n1CCC3CCNCC3)c4ccncc
    4    		 1-[1-(2-piperidin-4-ylethyl)-5-pyridin-4-yl-indol-2-yl]butan-1-one
    30744
    KBA    		 2 C10 H17 N3 O5 InChI=1S/C10H17N3O5/c1-6-
    7(14)8(15)9(16)10(18-6)17
    -5-4-13-3-2-11-12-13/h2-3
    ,6-10,14-16H,4-5H2,1H3/t6
    -,7+,8+,9-,10+/m0/s1;
    AQLGVIQGWAYMPY-LOLPMWEVSA-N    		 C[C@@H]1O[C@@H](OCCn2ccnn2)[C@@H](O)[C@H
    ](O)[C@@H]1O; C[C@H]1[C@H]([C@H]([C@@H](
    [C@@H](O1)OCCn2ccnn2)O)O)O; CC1C(C(C(C(O
    1)OCCn2ccnn2)O)O)O; C[CH]1O[CH](OCCn2ccn
    n2)[CH](O)[CH](O)[CH]1O    		 2-(1H-1,2,3-triazol-1-yl)ethyl 6-deoxy-alpha-L-galactopyranoside;
    (2~{S},3~{S},4~{R},5~{S},6~{R})-2-methyl-6-[2-(1,2,3-triazol-1-yl)ethoxy]oxane-3,4,5-triol;
    2-(1H-1,2,3-triazol-1-yl)ethyl 6-deoxy-alpha-L-galactoside;
    2-(1H-1,2,3-triazol-1-yl)ethyl 6-deoxy-L-galactoside;
    2-(1H-1,2,3-triazol-1-yl)ethyl 6-deoxy-galactoside
    30745
    KBB
    ZINC000002569635    		 2 C6 H5 F2 N O2 S InChI=1S/C6H5F2NO2S/c7-4-
    1-2-5(8)6(3-4)12(9,10)11/
    h1-3H,(H2,9,10,11);
    OLMFEUWXDKZGOO-UHFFFAOYSA-N    		 c1cc(c(cc1F)S(=O)(=O)N)F; N[S](=O)(=O)c1
    cc(F)ccc1F    		 2,5-bis(fluoranyl)benzenesulfonamide
    30746
    KBC    		 0 C10 H15 N2 O9 P InChI=1S/C10H15N2O9P/c1-1
    9-10(5-20-22(16,17)18)6(1
    3)4-8(21-10)12-3-2-7(14)1
    1-9(12)15/h2-3,6,8,13H,4-
    5H2,1H3,(H,11,14,15)(H2,1
    6,17,18)/t6-,8+,10+/m0/s1;
    VHPFXSSAHQFLOL-SKWCMTHISA-N    		 CO[C@]1([C@H](C[C@@H](O1)N2C=CC(=O)NC2=O
    )O)COP(=O)(O)O; CO[C]1(CO[P](O)(O)=O)O[C
    H](C[CH]1O)N2C=CC(=O)NC2=O; COC1(C(CC(O1
    )N2C=CC(=O)NC2=O)O)COP(=O)(O)O; CO[C@]1(
    CO[P](O)(O)=O)O[C@H](C[C@@H]1O)N2C=CC(=O
    )NC2=O    		 [(2~{R},3~{S},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-2-methoxy-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
    30747
    KBD
    CHEMBL4572000    		 1 C18 H20 N6 O6 InChI=1S/C18H20N6O6/c19-1
    7-22-14-11(15(27)23-17)21
    -8-24(14)16-13(26)12(25)1
    0(30-16)7-29-18(28)20-6-9
    -4-2-1-3-5-9/h1-5,8,10,12
    -13,16,25-26H,6-7H2,(H,20
    ,28)(H3,19,22,23,27)/t10-
    ,12-,13-,16-/m1/s1;
    LCCRNJDOCQAPJZ-XNIJJKJLSA-N    		 c1ccc(cc1)CNC(=O)OC[C@@H]2[C@H]([C@H]([C
    @@H](O2)n3cnc4c3N=C(NC4=O)N)O)O; NC1=Nc2
    n(cnc2C(=O)N1)[CH]3O[CH](COC(=O)NCc4cccc
    c4)[CH](O)[CH]3O; c1ccc(cc1)CNC(=O)OCC2C
    (C(C(O2)n3cnc4c3N=C(NC4=O)N)O)O; NC1=Nc2
    n(cnc2C(=O)N1)[C@@H]3O[C@H](COC(=O)NCc4c
    cccc4)[C@@H](O)[C@H]3O; N1C(c2c(N=C1N)n(
    cn2)C4C(C(C(COC(NCc3ccccc3)=O)O4)O)O)=O    		 5'-O-(benzylcarbamoyl)guanosine
    30748
    KBE
    ZINC000001532872    		 0 C6 H14 N2 O2 InChI=1S/C6H14N2O2/c7-3-1
    -2-5(8)4-6(9)10/h5H,1-4,7
    -8H2,(H,9,10)/t5-/m0/s1;
    QKEWQOJCHPFEAF-YFKPBYRVSA-N    		 C(C[C@@H](CC(=O)O)N)CN; NCCC[CH](N)CC(O)
    =O; C(CC(CC(=O)O)N)CN; NCCC[C@H](N)CC(O)
    =O    		 beta-lysine;
    (3S)-3,6-diaminohexanoic acid
    30749
    KBF
    ZINC000013007213    		 1 C16 H17 N O3 InChI=1S/C16H17NO3/c18-15
    -9-12-5-2-1-4-11(12)8-14(
    15)16(19)17-10-13-6-3-7-2
    0-13/h1-2,4-5,8-9,13,18H,
    3,6-7,10H2,(H,17,19)/t13-
    /m1/s1;
    DBYOJRHWEJEBCL-CYBMUJFWSA-N    		 c1ccc2cc(c(cc2c1)C(=O)NC[C@H]3CCCO3)O; c
    1ccc2cc(c(cc2c1)C(=O)NCC3CCCO3)O; Oc1cc2
    ccccc2cc1C(=O)NC[CH]3CCCO3; Oc1cc2ccccc2
    cc1C(=O)NC[C@H]3CCCO3    		 3-oxidanyl-~{N}-[[(2~{R})-oxolan-2-yl]methyl]naphthalene-2-carboxamide;
    3-hydroxy-N-(tetrahydrofuran-2-ylmethyl)naphthalene-2-carboxamide
    30750
    KBG    		 1 C6 H10 O6 InChI=1S/C6H10O6/c7-1-2-3
    (8)4(9)5(10)6(11)12-2/h2-
    4,6-9,11H,1H2/t2-,3-,4+,6
    -/m1/s1;
    FYWIDDXZIOQEQU-KAQMDTKVSA-N    		 C([C@@H]1[C@H]([C@@H](C(=O)[C@@H](O1)O)O
    )O)O; OC[C@H]1O[C@@H](O)C(=O)[C@@H](O)[C
    @@H]1O; C(C1C(C(C(=O)C(O1)O)O)O)O; OC[CH
    ]1O[CH](O)C(=O)[CH](O)[CH]1O; O=C1C(O)OC
    (CO)C(O)C1O    		 beta-D-arabino-hexopyranos-2-ulose;
    2-KETO-BETA-D-GLUCOSE;
    beta-D-arabino-hexos-2-ulose;
    D-arabino-hexos-2-ulose;
    arabino-hexos-2-ulose
    30751
    KBH
    CHEMBL4524407    		 3 C13 H8 F2 O4 S InChI=1S/C13H8F2O4S/c14-1
    0-4-1-8(2-5-10)11-6-3-9(1
    3(16)17)7-12(11)20(15,18)
    19/h1-7H,(H,16,17);
    HNGNJNXHCQAHBJ-UHFFFAOYSA-N    		 c1cc(ccc1c2ccc(cc2S(=O)(=O)F)C(=O)O)F; O
    C(=O)c1ccc(c2ccc(F)cc2)c(c1)[S](F)(=O)=O    		 4-(4-fluorophenyl)-3-fluorosulfonyl-benzoic acid
    30752
    KBI
    CHEMBL1950289
    DB11798
    ZINC000102930548    		 1 C21 H23 F3 N6 O2 InChI=1S/C21H23F3N6O2/c22
    -11-7-15(23)18(16(24)8-11
    )28-21-27-17-9-25-20(26-1
    2-1-3-14(31)4-2-12)29-19(
    17)30(21)13-5-6-32-10-13/
    h7-9,12-14,31H,1-6,10H2,(
    H,27,28)(H,25,26,29)/t12-
    ,13-,14-/m0/s1;
    IBGLGMOPHJQDJB-IHRRRGAJSA-N    		 O[C@@H]1CC[C@H](CC1)Nc2ncc3nc(Nc4c(F)cc(
    F)cc4F)n([C@H]5CCOC5)c3n2; Fc1cc(F)cc(F)
    c1Nc3nc2cnc(nc2n3C4CCOC4)NC5CCC(O)CC5; c
    1c(cc(c(c1F)Nc2nc3cnc(nc3n2C4CCOC4)NC5CC
    C(CC5)O)F)F; c1c(cc(c(c1F)Nc2nc3cnc(nc3n
    2[C@H]4CCOC4)NC5CCC(CC5)O)F)F; O[CH]1CC[
    CH](CC1)Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([CH
    ]5CCOC5)c3n2    		 trans-4-({9-[(3S)-tetrahydrofuran-3-yl]-8-[(2,4,6-trifluorophenyl)amino]-9H-purin-2-yl}amino)cyclohexanol
    30753
    KBJ    		 1 C19 H22 N6 O6 InChI=1S/C19H22N6O6/c20-1
    8-23-15-12(16(28)24-18)22
    -9-25(15)17-14(27)13(26)1
    1(31-17)8-30-19(29)21-7-6
    -10-4-2-1-3-5-10/h1-5,9,1
    1,13-14,17,26-27H,6-8H2,(
    H,21,29)(H3,20,23,24,28)/
    t11-,13-,14-,17-/m1/s1;
    QOLMNPPGFSBCCF-LSCFUAHRSA-N    		 NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](COC(=O)N
    CCc4ccccc4)[CH](O)[CH]3O; c1ccc(cc1)CCNC
    (=O)OCC2C(C(C(O2)n3cnc4c3N=C(NC4=O)N)O)O
    ; NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](COC
    (=O)NCCc4ccccc4)[C@@H](O)[C@H]3O; C(NCCc
    1ccccc1)(OCC4OC(n2c3c(nc2)C(NC(=N3)N)=O)
    C(C4O)O)=O; c1ccc(cc1)CCNC(=O)OC[C@@H]2[
    C@H]([C@H]([C@@H](O2)n3cnc4c3N=C(NC4=O)N
    )O)O    		 5'-O-[(2-phenylethyl)carbamoyl]guanosine
    30754
    KBK
    ZINC000219081606    		 1 C11 H16 N O7 P InChI=1S/C11H16NO7P/c1-12
    (14)10(13)7-19-11(20(15,1
    6)17)8-3-5-9(18-2)6-4-8/h
    3-6,11,14H,7H2,1-2H3,(H2,
    15,16,17)/t11-/m1/s1;
    LUULKKFHGAQKEF-LLVKDONJSA-N    		 COc1ccc(cc1)[CH](OCC(=O)N(C)O)[P](O)(O)=
    O; O=P(O)(O)C(OCC(=O)N(O)C)c1ccc(OC)cc1;
    CN(C(=O)COC(c1ccc(cc1)OC)P(=O)(O)O)O; C
    Oc1ccc(cc1)[C@H](OCC(=O)N(C)O)[P](O)(O)=
    O; CN(C(=O)CO[C@@H](c1ccc(cc1)OC)P(=O)(O
    )O)O    		 [(R)-{2-[hydroxy(methyl)amino]-2-oxoethoxy}(4-methoxyphenyl)methyl]phosphonic acid
    30755
    KBL    		 4 C21 H15 F3 N4 O2 InChI=1S/C21H15F3N4O2/c1-
    14-12-19(29)20(18-10-11-2
    5-28(18)15-6-3-2-4-7-15)2
    6-27(14)16-8-5-9-17(13-16
    )30-21(22,23)24/h2-13H,1H
    3;
    BZEDFJXVWYZBIJ-UHFFFAOYSA-N    		 CC1=CC(=O)C(=NN1c2cccc(OC(F)(F)F)c2)c3cc
    nn3c4ccccc4; CC1=CC(=O)C(=NN1c2cccc(c2)O
    C(F)(F)F)c3ccnn3c4ccccc4; FC(F)(F)Oc1cc(
    ccc1)N1N=C(C(=O)C=C1C)c1ccnn1c1ccccc1    		 6-methyl-3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1H)-one
    30756
    KBM
    ZINC000000150564    		 1 C16 H11 Cl O3 InChI=1S/C16H11ClO3/c1-19
    -13-6-7-14-11(8-13)9-15(2
    0-14)16(18)10-2-4-12(17)5
    -3-10/h2-9H,1H3;
    SVQLTYVFAXKBMP-UHFFFAOYSA-N    		 COc1ccc2c(c1)cc(o2)C(=O)c3ccc(cc3)Cl; CO
    c1ccc2oc(cc2c1)C(=O)c3ccc(Cl)cc3    		 (4-chlorophenyl)(5-methoxy-1-benzofuran-2-yl)methanone
    30757
    KBN
    ZINC000013212673    		 1 C6 H3 F3 N4 S InChI=1S/C6H3F3N4S/c7-6(8
    ,9)5-12-3-2(4(14)13-5)10-
    1-11-3/h1H,(H2,10,11,12,1
    3,14);
    NVRHELPZQYUXMX-UHFFFAOYSA-N    		 c1[nH]c2c(n1)c(nc(n2)C(F)(F)F)S; FC(F)(F
    )c1nc(S)c2nc[nH]c2n1    		 2-(trifluoromethyl)-9~{H}-purine-6-thiol
    30758
    KBO    		 4 C28 H34 N4 O2 InChI=1S/C28H34N4O2/c1-3-
    28(4-2,21-33)27(34)30-25-
    12-5-8-22(18-25)19-31-14-
    16-32(17-15-31)20-24-10-6
    -9-23-11-7-13-29-26(23)24
    /h5-13,18,21H,3-4,14-17,1
    9-20H2,1-2H3,(H,30,34);
    HUVCJXYEGHNBRX-UHFFFAOYSA-N    		 CCC(CC)(C=O)C(=O)Nc1cccc(c1)CN2CCN(CC2)C
    c3cccc4c3nccc4; CCC(CC)(C=O)C(=O)Nc1cccc
    (CN2CCN(CC2)Cc3cccc4cccnc34)c1    		 2-ethyl-2-methanoyl-~{N}-[3-[[4-(quinolin-8-ylmethyl)piperazin-1-yl]methyl]phenyl]butanamide
    30759
    KBP    		 9 C14 H27 N O3 S InChI=1S/C14H27NO3S/c1-3-
    4-5-6-7-8-13(17)11-14(18)
    19-10-9-15-12(2)16/h13,17
    H,3-11H2,1-2H3,(H,15,16)/
    t13-/m1/s1;
    AKKZYNFGIOAWKB-CYBMUJFWSA-N    		 CCCCCCCC(CC(=O)SCCNC(=O)C)O; CCCCCCC[C@H
    ](CC(=O)SCCNC(=O)C)O; CCCCCCC[C@@H](O)CC
    (=O)SCCNC(C)=O; O=C(SCCNC(=O)C)CC(O)CCCC
    CCC; CCCCCCC[CH](O)CC(=O)SCCNC(C)=O    		 S-[2-(acetylamino)ethyl] (3R)-3-hydroxydecanethioate;
    3-hydroxydecanoyl-N-acetylcysteamine
    30760
    KBQ
    CHEMBL471165
    ZINC000089221605    		 0 C6 H5 N3 O S InChI=1S/C6H5N3OS/c10-5-3
    -1-2-7-4(3)8-6(11)9-5/h1-
    2H,(H3,7,8,9,10,11);
    QCZHCRBHXAFBDJ-UHFFFAOYSA-N    		 c1c[nH]c2c1C(=O)NC(=S)N2; O=C1NC(=S)Nc2[
    nH]ccc12    		 2-sulfanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
    30761
    KBR
    ZINC000005922359    		 4 C12 H23 N O3 InChI=1S/C12H23NO3/c1-3-1
    0(2)16-12(15)13-8-5-4-6-1
    1(13)7-9-14/h10-11,14H,3-
    9H2,1-2H3/t10-,11+/m1/s1;
    QLHULAHOXSSASE-MNOVXSKESA-N    		 CCC(C)OC(=O)N1CCCCC1CCO; CC[C@@H](C)OC(=
    O)N1CCCC[C@H]1CCO; CC[CH](C)OC(=O)N1CCCC
    [CH]1CCO    		 Icaridin;
    Picaridin;
    Bayrepel;
    KBR 3023
    30762
    KBS    		 0 C18 H21 N O5 S2 InChI=1S/C18H21NO5S2/c1-1
    2(2)19(3)26(22,23)15-9-10
    -17(16(11-15)18(20)21)25-
    14-7-5-13(24-4)6-8-14/h5-
    12H,1-4H3,(H,20,21);
    RKJXIRNKSLSTPR-UHFFFAOYSA-N    		 c1c(ccc(c1C(=O)O)Sc2ccc(OC)cc2)S(N(C)C(C
    )C)(=O)=O; COc1ccc(Sc2ccc(cc2C(O)=O)[S](
    =O)(=O)N(C)C(C)C)cc1; CC(C)N(C)S(=O)(=O)
    c1ccc(c(c1)C(=O)O)Sc2ccc(cc2)OC    		 2-[(4-methoxyphenyl)sulfanyl]-5-[methyl(propan-2-yl)sulfamoyl]benzoic acid
    30763
    KBT
    CHEMBL1081840
    ZINC000049036309    		 1 C20 H23 N3 O3 InChI=1S/C20H23N3O3/c1-5-
    6-7-23-17(16(12(2)3)19(25
    )22-20(23)26)18(24)15-9-1
    3(4)8-14(10-15)11-21/h8-1
    0,12H,5-7H2,1-4H3,(H,22,2
    5,26);
    PPJRWFFVCKGABJ-UHFFFAOYSA-N    		 CCCCN1C(=O)NC(=O)C(=C1C(=O)c2cc(C)cc(c2)
    C#N)C(C)C; CCCCN1C(=C(C(=O)NC1=O)C(C)C)C
    (=O)c2cc(cc(c2)C#N)C    		 3-{[3-butyl-5-(1-methylethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl]carbonyl}-5-methylbenzonitrile
    30764
    KBU
    ZINC000020156635    		 9 C7 H5 Cl N2 InChI=1S/C7H5ClN2/c8-5-2-
    1-3-6-7(5)10-4-9-6/h1-4H,
    (H,9,10);
    RPYPMOKNVPZWKZ-UHFFFAOYSA-N    		 c1cc2c(c(c1)Cl)nc[nH]2; Clc1cccc2[NH]cnc
    21; Clc1cccc2[nH]cnc12    		 4-chloro-1H-benzimidazole
    30765
    KBV
    ZINC000002504870    		 0 C14 H21 N O2 InChI=1S/C14H21NO2/c1-14(
    2,3)11-6-4-10(5-7-11)8-12
    (15)9-13(16)17/h4-7,12H,8
    -9,15H2,1-3H3,(H,16,17)/t
    12-/m1/s1;
    KDMFJTJDCJZSGE-GFCCVEGCSA-N    		 NC(Cc1ccc(C(C)(C)C)cc1)CC(=O)O; CC(C)(C)
    c1ccc(C[CH](N)CC(O)=O)cc1; CC(C)(C)c1ccc
    (C[C@@H](N)CC(O)=O)cc1; CC(C)(C)c1ccc(cc
    1)CC(CC(=O)O)N; CC(C)(C)c1ccc(cc1)C[C@H]
    (CC(=O)O)N    		 (3R)-3-amino-4-(4-tert-butylphenyl)butanoic acid
    30766
    KBW    		 3 C12 O16 Re4 InChI=1S/12CHO.4O.4Re/c12
    *1-2;;;;;;;;/h12*1H;;;;;;
    ;;;
    QHWAFOGPSYFELS-UHFFFAOYSA-N    		 [C](=O)[Re]12(O3[Re]4(O1[Re]5(O2[Re]3(O4
    5)([C]=O)([C]=O)[C]=O)([C]=O)([C]=O)[C]=
    O)([C]=O)([C]=O)[C]=O)([C]=O)[C]=O; [Re]
    O[Re]1O[Re]O[Re]O1.C=O.C=O.C=O.C=O.C=O.C
    =O.C=O.C=O.C=O.C=O.C=O.C=O    		 Re4(mu3-OH)4(CO)12
    30767
    KBY    		 2 C34 H43 N3 O7 S2 InChI=1S/C34H43N3O7S2/c1-
    22(2)37(6)46(42,43)28-16-
    17-30(45-27-14-12-26(44-7
    )13-15-27)29(20-28)33(41)
    36-25(19-31(38)35-21-32(3
    9)40)18-23-8-10-24(11-9-2
    3)34(3,4)5/h8-17,20,22,25
    H,18-19,21H2,1-7H3,(H,35,
    38)(H,36,41)(H,39,40)/t25
    -/m1/s1;
    POBZRCRFILRWTQ-RUZDIDTESA-N    		 CC(C)N(C)S(=O)(=O)c1ccc(c(c1)C(=O)NC(Cc2
    ccc(cc2)C(C)(C)C)CC(=O)NCC(=O)O)Sc3ccc(c
    c3)OC; COc1ccc(Sc2ccc(cc2C(=O)N[CH](CC(=
    O)NCC(O)=O)Cc3ccc(cc3)C(C)(C)C)[S](=O)(=
    O)N(C)C(C)C)cc1; COc1ccc(Sc2ccc(cc2C(=O)
    N[C@@H](CC(=O)NCC(O)=O)Cc3ccc(cc3)C(C)(C
    )C)[S](=O)(=O)N(C)C(C)C)cc1; CC(C)N(C)S(
    =O)(=O)c1ccc(c(c1)C(=O)N[C@H](Cc2ccc(cc2
    )C(C)(C)C)CC(=O)NCC(=O)O)Sc3ccc(cc3)OC;
    c1c(ccc(c1C(=O)NC(Cc2ccc(C(C)(C)C)cc2)CC
    (=O)NCC(=O)O)Sc3ccc(OC)cc3)S(N(C)C(C)C)(
    =O)=O    		 N-[(3R)-4-(4-tert-butylphenyl)-3-({2-[(4-methoxyphenyl)sulfanyl]-5-[methyl(propan-2-yl)sulfamoyl]benzene-1-carbonyl}amino)butanoyl]glycine
    30768
    KBZ
    CHEMBL178209
    ZINC000000039566    		 2 C7 H6 N2 O2 S InChI=1S/C7H6N2O2S/c8-5-6
    -1-3-7(4-2-6)12(9,10)11/h
    1-4H,(H2,9,10,11);
    UZECCNDOASGYNH-UHFFFAOYSA-N    		 c1cc(ccc1C#N)S(=O)(=O)N; N[S](=O)(=O)c1c
    cc(cc1)C#N    		 4-cyanobenzenesulfonamide
    30769
    KC0
    CHEMBL5184713
    ZINC000026894206    		 1 C10 H7 Br N2 InChI=1S/C10H7BrN2/c11-8-
    1-2-10-9(5-8)7(3-4-12)6-1
    3-10/h1-2,5-6,13H,3H2;
    QPEAZVAMEMXQHF-UHFFFAOYSA-N    		 c1cc2c(cc1Br)c(c[nH]2)CC#N; Brc1ccc2[nH]
    cc(CC#N)c2c1    		 2-(5-bromanyl-1~{H}-indol-3-yl)ethanenitrile
    30770
    KC1    		 451 C35 H30 Mg N4 O5 InChI=1S/C35H32N4O5.Mg/c1
    -8-19-15(3)22-12-24-17(5)
    21(10-11-28(40)41)32(38-2
    4)30-31(35(43)44-7)34(42)
    29-18(6)25(39-33(29)30)14
    -27-20(9-2)16(4)23(37-27)
    13-26(19)36-22;/h8,10-14,
    31H,1,9H2,2-7H3,(H3,36,37
    ,38,39,40,41,42);/q;+2/p-
    2/b11-10+,22-12-,23-13-,2
    4-12-,25-14-,26-13-,27-14
    -,32-30-;/t31-;/m1./s1;
    DGNIJJSSARBJSH-QIEHNWLWSA-L    		 N16C=3C(=C(C1=CC=7C(=C(C(=Cc2n(c5c(c2C)C
    (C(C(=O)OC)C5=C4C(=C(C(C=3)=N4)C)\C=C\C(
    =O)O)=O)[Mg]6)N=7)CC)C)\C=C)C; CCC\1=C(C
    )C/2=NC\1=C\c3n4[Mg][N@]/5\C(=C/C6=NC(=C
    \7[C@@H](C(=O)OC)C(=O)c(c3C)c4\7)/C(=C6C
    )/C=C/C(O)=O)C(=C(C=C)C/5=C/2)C; CCC\1=C
    (c2/cc\3/c(c(c4/n3[Mg]n5c(/cc1\n2)c(c6c5
    /c(c/7\nc(\c4)C(=C7/C=C/C(=O)O)C)/[C@H](
    C6=O)C(=O)OC)C)C)C=C)C; CCC1=C(C)C2=NC1=
    Cc3n4[Mg][N]5C(=CC6=NC(=C7[CH](C(=O)OC)C
    (=O)c(c3C)c47)C(=C6C)C=CC(O)=O)C(=C(C=C)
    C5=C2)C; CCC1=C(c2cc3c(c(c4n3[Mg]n5c(cc1
    n2)c(c6c5c(c7nc(c4)C(=C7C=CC(=O)O)C)C(C6
    =O)C(=O)OC)C)C)C=C)C    		 Chlorophyll c1
    30771
    KC2    		 654 C35 H28 Mg N4 O5 InChI=1S/C35H30N4O5.Mg/c1
    -8-19-15(3)22-12-24-17(5)
    21(10-11-28(40)41)32(38-2
    4)30-31(35(43)44-7)34(42)
    29-18(6)25(39-33(29)30)14
    -27-20(9-2)16(4)23(37-27)
    13-26(19)36-22;/h8-14,31H
    ,1-2H2,3-7H3,(H3,36,37,38
    ,39,40,41,42);/q;+2/p-2/b
    11-10+,22-12-,23-13-,24-1
    2-,25-14-,26-13-,27-14-,3
    2-30-;/t31-;/m1./s1;
    QDRBYWCRXZZVLY-QIEHNWLWSA-L    		 Cc1c2cc3nc(c4c5c(c(c6n5[Mg]n2c(c1C=C)cc7
    nc(c6)C(=C7C)C=C)C)C(=O)C4C(=O)OC)C(=C3C
    )C=CC(=O)O; COC(=O)[C@H]1C(=O)c2c(C)c3/C
    =C/4N=C(/C=C5\[N@]\6[Mg]n3c2/C1=C/7N=C(\
    C=C\6C(=C5C=C)C)C(=C/7/C=C/C(O)=O)C)C(=C
    /4C=C)C; Cc1/c/2c/c3n/c(c/4\c5c(c(c/6n5[
    Mg]n2/c(/c1C=C)c\c7n/c(c6)/C(=C7C)C=C)C)
    C(=O)[C@@H]4C(=O)OC)/C(=C3C)/C=C/C(=O)O;
    COC(=O)[CH]1C(=O)c2c(C)c3C=C4N=C(C=C5[N
    ]6[Mg]n3c2C1=C7N=C(C=C6C(=C5C=C)C)C(=C7C
    =CC(O)=O)C)C(=C4C=C)C; N16C=3C(=C(C1=CC=
    7C(=C(C(=Cc2n(c5c(c2C)C(C(C(=O)OC)C5=C4C
    (=C(C(C=3)=N4)C)\C=C\C(=O)O)=O)[Mg]6)N=7
    )\C=C)C)\C=C)C    		 Chlorophyll c2
    30772
    KC3
    ZINC000000492948    		 1 C12 H17 N5 InChI=1S/C12H17N5/c1-9-5-
    7-16(8-6-9)12-4-3-11-14-1
    3-10(2)17(11)15-12/h3-4,9
    H,5-8H2,1-2H3;
    NODJHUWKRQTQFX-UHFFFAOYSA-N    		 CC1CCN(CC1)c2ccc3nnc(C)n3n2; Cc1nnc2n1nc
    (cc2)N3CCC(CC3)C    		 3-methyl-6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
    30773
    KC4
    CHEMBL2397138    		 1 C22 H24 F3 N3 O4 InChI=1S/C22H24F3N3O4/c1-
    26-20(29)14-2-8-17(9-3-14
    )31-18-10-4-15(5-11-18)27
    -21(30)28-16-6-12-19(13-7
    -16)32-22(23,24)25/h2-3,6
    -9,12-13,15,18H,4-5,10-11
    H2,1H3,(H,26,29)(H2,27,28
    ,30)/t15-,18-;
    JNPWHXLRBKEIPP-RZDIXWSQSA-N    		 CNC(=O)c1ccc(cc1)OC2CCC(CC2)NC(=O)Nc3ccc
    (cc3)OC(F)(F)F; CNC(=O)c1ccc(O[CH]2CC[CH
    ](CC2)NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc1; CN
    C(=O)c1ccc(O[C@@H]2CC[C@H](CC2)NC(=O)Nc3
    ccc(OC(F)(F)F)cc3)cc1; C2(CCC(NC(=O)Nc1c
    cc(cc1)OC(F)(F)F)CC2)Oc3ccc(C(NC)=O)cc3    		 N-methyl-4-{[trans-4-({[4-(trifluoromethoxy)phenyl]carbamoyl}amino)cyclohexyl]oxy}benzamide
    30774
    KC5
    CHEMBL1970784
    ZINC000005487838    		 1 C20 H15 Cl2 N O4 InChI=1S/C20H15Cl2NO4/c1-
    26-11-4-2-10(3-5-11)23-9-
    13-15(24)7-6-12-17-16(27-
    20(12)13)8-14(21)19(25)18
    (17)22/h2-5,8-9,23,25H,6-
    7H2,1H3/b13-9+;
    GOSOFAONCKLXHN-UKTHLTGXSA-N    		 COc1ccc(NC=C2C(=O)CCc3c2oc4cc(Cl)c(O)c(C
    l)c34)cc1; COc1ccc(cc1)N/C=C\2/c3c(c4c(o
    3)cc(c(c4Cl)O)Cl)CCC2=O; COc1ccc(cc1)NC=
    C2c3c(c4c(o3)cc(c(c4Cl)O)Cl)CCC2=O; COc1
    ccc(N\C=C2/C(=O)CCc3c2oc4cc(Cl)c(O)c(Cl)
    c34)cc1    		 (4~{Z})-7,9-bis(chloranyl)-4-[[(4-methoxyphenyl)amino]methylidene]-8-oxidanyl-1,2-dihydrodibenzofuran-3-one
    30775
    KC6
    CHEMBL1615036
    ZINC000064754819    		 2 C14 H14 N4 O3 InChI=1S/C14H14N4O3/c15-3
    -6-18-13(19)9-1-4-16-11(7
    -9)12-8-10(14(20)21)2-5-1
    7-12/h1-2,4-5,7-8H,3,6,15
    H2,(H,18,19)(H,20,21);
    RTGDPYNAIULBPL-UHFFFAOYSA-N    		 NCCNC(=O)c1ccnc(c1)c2cc(ccn2)C(O)=O; O=C
    (O)c2ccnc(c1nccc(C(=O)NCCN)c1)c2; c1cnc(
    cc1C(=O)NCCN)c2cc(ccn2)C(=O)O    		 4'-[(2-aminoethyl)carbamoyl]-2,2'-bipyridine-4-carboxylic acid
    30776
    KC7
    ZINC000584905566    		 2 C21 H23 N3 O4 InChI=1S/C21H23N3O4/c25-1
    0-14-9-16(20(27)19(14)26)
    24-21-18-15(22-12-23-21)7
    -4-8-17(18)28-11-13-5-2-1
    -3-6-13/h1-8,12,14,16,19-
    20,25-27H,9-11H2,(H,22,23
    ,24)/t14-,16-,19-,20+/m1/
    s1;
    CFXPBFZKXXQRCM-FCNFAXOHSA-N    		 c1ccc(cc1)COc2cccc3c2c(ncn3)NC4CC(C(C4O)
    O)CO; OC[C@H]1C[C@@H](Nc2ncnc3cccc(OCc4c
    cccc4)c23)[C@H](O)[C@@H]1O; OC[CH]1C[CH]
    (Nc2ncnc3cccc(OCc4ccccc4)c23)[CH](O)[CH]
    1O; c1ccc(cc1)COc2cccc3c2c(ncn3)N[C@@H]4
    C[C@@H]([C@H]([C@H]4O)O)CO    		 (1R,2S,3R,5R)-3-((5-(benzyloxy)quinazolin-4-yl)amino)-5-(hydroxymethyl)cyclopentane-1,2-diol
    30777
    KC8    		 2 C18 H16 N4 O2 InChI=1S/C18H16N4O2/c1-18
    (10-19-17(24)22-18)12-8-6
    -11(7-9-12)15-20-14-5-3-2
    -4-13(14)16(23)21-15/h2-9
    H,10H2,1H3,(H2,19,22,24)(
    H,20,21,23)/t18-/m1/s1;
    CVVFEJJXIBBZNQ-GOSISDBHSA-N    		 C[C@@]1(CNC(=O)N1)c2ccc(cc2)C3=Nc4ccccc4
    C(=O)N3; CC1(CNC(=O)N1)c2ccc(cc2)C3=Nc4c
    cccc4C(=O)N3; C[C]1(CNC(=O)N1)c2ccc(cc2)
    C3=Nc4ccccc4C(=O)N3    		 2-[4-[(4~{S})-4-methyl-2-oxidanylidene-imidazolidin-4-yl]phenyl]-3~{H}-quinazolin-4-one
    30778
    KC9    		 4 C22 H19 N5 O3 InChI=1S/C22H19N5O3/c1-26
    -19(16(13-23-26)22(29)27-
    10-5-11-27)20(28)24-15-7-
    4-6-14(12-15)21-25-17-8-2
    -3-9-18(17)30-21/h2-4,6-9
    ,12-13H,5,10-11H2,1H3,(H,
    24,28);
    CZDAVTCJJVIGRW-UHFFFAOYSA-N    		 O=C(N1CCC1)c1cnn(C)c1C(=O)Nc1cccc(c1)c1n
    c2ccccc2o1; Cn1c(c(cn1)C(=O)N2CCC2)C(=O)
    Nc3cccc(c3)c4nc5ccccc5o4; Cn1ncc(C(=O)N2
    CCC2)c1C(=O)Nc3cccc(c3)c4oc5ccccc5n4    		 4-(azetidine-1-carbonyl)-N-[3-(1,3-benzoxazol-2-yl)phenyl]-1-methyl-1H-pyrazole-5-carboxamide
    30779
    KCA
    ZINC000299817287    		 3 C22 H24 F N3 O3 InChI=1S/C22H24FN3O3/c1-2
    2(2,3)19(21(28)29-4)24-20
    (27)18-16-7-5-6-8-17(16)2
    6(25-18)13-14-9-11-15(23)
    12-10-14/h5-12,19H,13H2,1
    -4H3,(H,24,27)/t19-/m1/s1;
    RFCDVEHNYDVCMU-LJQANCHMSA-N    		 COC(=O)[CH](NC(=O)c1nn(Cc2ccc(F)cc2)c3cc
    ccc13)C(C)(C)C; COC(=O)[C@@H](NC(=O)c1nn
    (Cc2ccc(F)cc2)c3ccccc13)C(C)(C)C; CC(C)(
    C)C(C(=O)OC)NC(=O)c1c2ccccc2n(n1)Cc3ccc(
    cc3)F; CC(C)(C)[C@@H](C(=O)OC)NC(=O)c1c2
    ccccc2n(n1)Cc3ccc(cc3)F; N(C(C(OC)=O)C(C
    )(C)C)C(c2nn(Cc1ccc(cc1)F)c3c2cccc3)=O    		 methyl N-{1-[(4-fluorophenyl)methyl]-1H-indazole-3-carbonyl}-3-methyl-L-valinate
    30780
    KCB
    ZINC000002914155    		 1 C20 H21 Cl N4 O3 InChI=1S/C20H21ClN4O3/c1-
    26-17-9-8-14(18(27-2)19(1
    7)28-3)16-10-15(12-4-6-13
    (21)7-5-12)24-20-22-11-23
    -25(16)20/h4-9,11,15-16H,
    10H2,1-3H3,(H,22,23,24)/t
    15-,16+/m0/s1;
    XHWFJRJOAPEGCX-JKSUJKDBSA-N    		 COc1ccc([C@H]2C[C@H](Nc3ncnn23)c4ccc(Cl)
    cc4)c(OC)c1OC; COc1ccc(c(c1OC)OC)C2CC(Nc
    3n2ncn3)c4ccc(cc4)Cl; COc1ccc(c(c1OC)OC)
    [C@H]2C[C@H](Nc3n2ncn3)c4ccc(cc4)Cl; COc
    1ccc([CH]2C[CH](Nc3ncnn23)c4ccc(Cl)cc4)c
    (OC)c1OC    		 (5~{S},7~{R})-5-(4-chlorophenyl)-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
    30781
    KCC
    ZINC000001605008    		 7 C9 H9 N3 InChI=1S/C9H9N3/c1-10-9-6
    -11-7-4-2-3-5-8(7)12-9/h2
    -6H,1H3,(H,10,12);
    ILHBRNLXKVETML-UHFFFAOYSA-N    		 CNc1cnc2ccccc2n1 N-methylquinoxalin-2-amine
    30782
    KCD
    CHEMBL4473072    		 1 C20 H24 F2 N2 O3 InChI=1S/C20H24F2N2O3/c1-
    20(2,26)14-4-6-15(7-5-14)
    24-18(25)13-9-12-3-8-16(2
    7-19(21)22)10-17(12)23-11
    -13/h3,8-11,14-15,19,26H,
    4-7H2,1-2H3,(H,24,25)/t14
    -,15-;
    YRWMWDLEUYLURJ-SHTZXODSSA-N    		 CC(C)(O)[C@H]1CC[C@@H](CC1)NC(=O)c2cnc3c
    c(OC(F)F)ccc3c2; CC(C)(O)[CH]1CC[CH](CC1
    )NC(=O)c2cnc3cc(OC(F)F)ccc3c2; CC(C)(C1C
    CC(CC1)NC(c3cnc2cc(OC(F)F)ccc2c3)=O)O; C
    C(C)(C1CCC(CC1)NC(=O)c2cc3ccc(cc3nc2)OC(
    F)F)O    		 7-(difluoromethoxy)-N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]quinoline-3-carboxamide
    30783
    KCE    		 1 C23 H30 N6 O2 InChI=1S/C23H30N6O2/c1-15
    (11-16-5-8-18(9-6-16)23(2
    ,3)4)21(25-24)22-26-27-28
    -29(22)13-17-7-10-19-20(1
    2-17)31-14-30-19/h5-10,12
    ,15,21,25H,11,13-14,24H2,
    1-4H3/t15-,21+/m1/s1;
    BBOIZOIQFPNBML-VFNWGFHPSA-N    		 CC(Cc1ccc(cc1)C(C)(C)C)C(c2nnnn2Cc3ccc4c
    (c3)OCO4)NN; C[C@H](Cc1ccc(cc1)C(C)(C)C)
    [C@H](NN)c2nnnn2Cc3ccc4OCOc4c3; C[C@H](C
    c1ccc(cc1)C(C)(C)C)[C@@H](c2nnnn2Cc3ccc4
    c(c3)OCO4)NN; C[CH](Cc1ccc(cc1)C(C)(C)C)
    [CH](NN)c2nnnn2Cc3ccc4OCOc4c3    		 [(1~{S},2~{R})-1-[1-(1,3-benzodioxol-5-ylmethyl)-1,2,3,4-tetrazol-5-yl]-3-(4-~{tert}-butylphenyl)-2-methyl-propyl]diazane
    30784
    KCF    		 4 C8 H9 Br N4 InChI=1S/C8H9BrN4/c1-12(2
    )8-10-7-5-6(9)3-4-13(7)11
    -8/h3-5H,1-2H3;
    JATIVHGFJAULAI-UHFFFAOYSA-N    		 CN(C)c1nn2ccc(Br)cc2n1; CN(C)c1nc2cc(ccn
    2n1)Br; CN(C)c1nc2cc(Br)ccn2n1    		 4-bromanyl-~{N},~{N}-dimethyl-1$l^{4},7,9-triazabicyclo[4.3.0]nona-1,3,5-trien-8-amine
    30785
    KCH
    CHEMBL3775869
    ZINC000263620269    		 2 C12 H10 N2 O3 InChI=1S/C12H10N2O3/c13-8
    -1-2-11(15)9(6-8)10-5-7(1
    2(16)17)3-4-14-10/h1-6,15
    H,13H2,(H,16,17);
    BJCZMMOGTXVENP-UHFFFAOYSA-N    		 Nc1ccc(O)c(c1)c2cc(ccn2)C(O)=O; c1cc(c(c
    c1N)c2cc(ccn2)C(=O)O)O    		 2-(5-azanyl-2-oxidanyl-phenyl)pyridine-4-carboxylic acid
    30786
    KCI    		 1 C23 H24 N6 InChI=1S/C23H24N6/c1-17(1
    8-7-8-22(25-14-18)28-9-4-
    5-10-28)27-20-12-19(13-24
    -15-20)21-16-26-23-6-2-3-
    11-29(21)23/h2-3,6-8,11-1
    7,27H,4-5,9-10H2,1H3/t17-
    /m1/s1;
    XVRRLWMWIRHFPC-QGZVFWFLSA-N    		 C[C@H](c1ccc(nc1)N2CCCC2)Nc3cc(cnc3)c4cn
    c5n4cccc5; C[CH](Nc1cncc(c1)c2cnc3ccccn2
    3)c4ccc(nc4)N5CCCC5; C[C@@H](Nc1cncc(c1)
    c2cnc3ccccn23)c4ccc(nc4)N5CCCC5; CC(c1cc
    c(nc1)N2CCCC2)Nc3cc(cnc3)c4cnc5n4cccc5    		 5-imidazo[1,2-a]pyridin-3-yl-~{N}-[(1~{R})-1-(6-pyrrolidin-1-ylpyridin-3-yl)ethyl]pyridin-3-amine
    30787
    KCJ
    ZINC000002568081    		 0 C6 H8 N2 O2 S InChI=1S/C6H8N2O2S/c7-5(6
    (9)10)1-4-2-11-3-8-4/h2-3
    ,5H,1,7H2,(H,9,10)/t5-/m0
    /s1;
    WBZIGVCQRXJYQD-YFKPBYRVSA-N    		 N[CH](Cc1cscn1)C(O)=O; c1scnc1CC(C(O)=O)
    N; c1c(ncs1)CC(C(=O)O)N; c1c(ncs1)C[C@@H
    ](C(=O)O)N; N[C@@H](Cc1cscn1)C(O)=O    		 3-(1,3-thiazol-4-yl)-L-alanine
    30788
    KCL
    ZINC000020731614    		 1 C16 H16 N6 InChI=1S/C16H16N6/c1-11-1
    9-20-16-7-6-15(21-22(11)1
    6)17-9-8-12-10-18-14-5-3-
    2-4-13(12)14/h2-7,10,18H,
    8-9H2,1H3,(H,17,21);
    BINRVQZAEZOQTG-UHFFFAOYSA-N    		 Cc1nnc2n1nc(cc2)NCCc3c[nH]c4c3cccc4; Cc1
    nnc2ccc(NCCc3c[nH]c4ccccc34)nn12    		 ~{N}-[2-(1~{H}-indol-3-yl)ethyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
    30789
    KCM    		 0 C13 H19 N5 O S InChI=1S/C13H19N5OS/c14-8
    (4-3-7-17-13(15)16)11(19)
    12-18-9-5-1-2-6-10(9)20-1
    2/h1-2,5-6,8,11,19H,3-4,7
    ,14H2,(H4,15,16,17)/t8-,1
    1-/m0/s1;
    OQVVRNVVVPTKAS-KWQFWETISA-N    		 [H]/N=C(/N)\NCCC[C@@H]([C@@H](c1nc2ccccc
    2s1)O)N; c1ccc2c(c1)nc(s2)C(C(CCCNC(=N)N
    )N)O; N[CH](CCCNC(N)=N)[CH](O)c1sc2ccccc
    2n1; N[C@@H](CCCNC(N)=N)[C@H](O)c1sc2ccc
    cc2n1; C(CCCNC(\N)=N)(N)C(c1sc2c(n1)cccc
    2)O    		 N-[(4S,5S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-hydroxypentyl]guanidine
    30790
    KCO    		 2 Co O38 Si W11 InChI=1S/Co.O4Si.34O.11W/
    c;1-5(2,3)4;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;
    IDVQAOCIYXNSCW-UHFFFAOYSA-N    		 O=[W]123O[W]456(=O)O[Co]78O[W]9%10%11(=O
    )O[W]%12%13(=O)(O7)O[W]%14%15(=O)(O4)O[W
    ]%16%17(=O)(O5)O[W]%18%19(=O)(O1)O[W]%20
    (=O)(O2)(O9)O[W]%21%22(=O)(O%18)O[W]%23(
    =O)(O%10)(O%12)O[W](=O)(O%14)(O%16)(O%21
    )[O]%22%23[Si]([O]8%11%13)([O]3%19%20)[O
    ]6%15%17; O=[W]123O[W]456(=O)O[Co@@]78O[
    W]9%10%11(=O)O[W]%12%13(=O)(O7)O[W]%14%1
    5(=O)(O4)O[W]%16%17(=O)(O5)O[W]%18%19(=O
    )(O1)O[W]%20(=O)(O2)(O9)O[W]%21%22(=O)(O
    %18)O[W]%23(=O)(O%10)(O%12)O[W](=O)(O%14
    )(O%16)(O%21)[O]%22%23[Si@@]([O]8%11%13)
    ([O]3%19%20)[O]6%15%17; O=[W]123O[W]456(
    =O)O[Co]78O[W]9%10%11(=O)O77[Si@]%12%13O
    11[W]%14(=O)(O2)(O9)O[W]11(=O)(O3)O[W]23
    (=O)(O4%12[W]4(=O)(O5)(O2)O[W]7(=O)(O8)(
    O%10)O[W]25(=O)(O%11)O%137[W](=O)(O%14)(
    O1)(O2)O[W]7(=O)(O4)(O3)O5)O6; O=[W]123O
    [W]456(=O)O[Co]78O[W]9%10%11(=O)O77[Si]%
    12%13O11[W]%14(=O)(O2)(O9)O[W]11(=O)(O3)
    O[W]23(=O)(O4%12[W]4(=O)(O5)(O2)O[W]7(=O
    )(O8)(O%10)O[W]25(=O)(O%11)O%137[W](=O)(
    O%14)(O1)(O2)O[W]7(=O)(O4)(O3)O5)O6    		 Co-substituted beta-Keggin
    30791
    KCP
    DB02247
    ZINC000002043394    		 1 C14 H16 N2 O5 S2 InChI=1S/C14H16N2O5S2/c1-
    7-6-23-12(16-10(7)13(18)1
    9)11(14(20)21)15-9(17)5-8
    -3-2-4-22-8/h2-4,11-12,16
    H,5-6H2,1H3,(H,15,17)(H,1
    8,19)(H,20,21)/t11-,12-/m
    0/s1;
    JRYZEMHNDUZNMI-RYUDHWBXSA-N    		 CC1=C(NC(SC1)C(C(=O)O)NC(=O)Cc2cccs2)C(=
    O)O; CC1=C(N[C@@H](SC1)[C@@H](C(=O)O)NC(
    =O)Cc2cccs2)C(=O)O; CC1=C(N[CH](SC1)[CH]
    (NC(=O)Cc2sccc2)C(O)=O)C(O)=O; CC1=C(N[C
    @@H](SC1)[C@H](NC(=O)Cc2sccc2)C(O)=O)C(O
    )=O; O=C(O)C(NC(=O)Cc1sccc1)C2SCC(=C(N2)
    C(=O)O)C    		 2-[CARBOXY-(2-THIOPHEN-2-YL-ACETYLAMINO)-METHYL]-5-METHYL-3,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID;
    HYDROLYZED CEPHALOTHIN
    30792
    KCQ
    ZINC000060272990    		 0 C8 H14 N2 O2 InChI=1S/C8H14N2O2/c1-5(1
    1)7(9)4-6-2-3-10-8(6)12/h
    6-7H,2-4,9H2,1H3,(H,10,12
    )/t6-,7-/m0/s1;
    SFDIYLJAXOWYNO-BQBZGAKWSA-N    		 CC(=O)[CH](N)C[CH]1CCNC1=O; CC(=O)[C@@H]
    (N)C[C@@H]1CCNC1=O; O=C1NCCC1CC(N)C(=O)C
    ; CC(=O)[C@H](C[C@@H]1CCNC1=O)N; CC(=O)C
    (CC1CCNC1=O)N    		 (3S)-3-[(2S)-2-AMINO-3-OXOBUTYL]PYRROLIDIN-2-ONE
    30793
    KCR
    ZINC000230402790    		 0 C10 H18 N2 O3 InChI=1S/C10H18N2O3/c1-2-
    5-9(13)12-7-4-3-6-8(11)10
    (14)15/h2,5,8H,3-4,6-7,11
    H2,1H3,(H,12,13)(H,14,15)
    /b5-2+/t8-/m0/s1;
    IZHPCCLNIDDVFG-NCJLJLRUSA-N    		 CC=CC(=O)NCCCC[CH](N)C(O)=O; CC=CC(=O)NC
    CCCC(C(=O)O)N; C/C=C/C(=O)NCCCC[C@@H](C(
    =O)O)N; C\C=C\C(=O)NCCCC[C@H](N)C(O)=O;
    NC(C(O)=O)CCCCNC(=O)[C@H]=[C@H]C    		 N-6-crotonyl-L-lysine
    30794
    KCS
    CHEMBL1207991
    ZINC000044418363    		 1 C H2 S3 InChI=1S/CH2S3/c2-1(3)4/h
    (H2,2,3,4);
    HIZCIEIDIFGZSS-UHFFFAOYSA-N    		 C(=S)(S)S; S=C(S)S; SC(S)=S carbonotrithioic acid;
    Trithiocarbonic acid
    30795
    KCT
    ZINC000085591858    		 2 C21 H13 N3 O3 InChI=1S/C21H13N3O3/c25-2
    0-16-14-10-6-2-4-8-12(10)
    23-18(14)17-13(15(16)19(2
    4-20)21(26)27)9-5-1-3-7-1
    1(9)22-17/h1-8,19,22-23H,
    (H,24,25)(H,26,27)/t19-/m
    0/s1;
    LYSTWLDKIFYXOG-IBGZPJMESA-N    		 OC(=O)[CH]1NC(=O)c2c1c3c([nH]c4ccccc34)c
    5[nH]c6ccccc6c25; c1ccc2c(c1)c3c4c(c5c6c
    cccc6[nH]c5c3[nH]2)C(=O)N[C@@H]4C(=O)O;
    O=C(O)C6c5c2c1ccccc1nc2c4nc3ccccc3c4c5C(
    =O)N6; OC(=O)[C@H]1NC(=O)c2c1c3c([nH]c4c
    cccc34)c5[nH]c6ccccc6c25; c1ccc2c(c1)c3c
    4c(c5c6ccccc6[nH]c5c3[nH]2)C(=O)NC4C(=O)
    O    		 (5S)-7-oxo-6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5-carboxylic acid
    30796
    KCU    		 1 C20 H18 Cl N5 O InChI=1S/C20H18ClN5O/c1-2
    -10-26-18(15(21)12-22-26)
    20(27)23-14-8-9-16-17(11-
    14)25-19(24-16)13-6-4-3-5
    -7-13/h3-9,11-12H,2,10H2,
    1H3,(H,23,27)(H,24,25);
    NJHNXERHVAPHPG-UHFFFAOYSA-N    		 CCCn1ncc(Cl)c1C(=O)Nc2ccc3[nH]c(nc3c2)c4
    ccccc4; Clc1cnn(CCC)c1C(=O)Nc1ccc2[NH]c(
    nc2c1)c1ccccc1; CCCn1c(c(cn1)Cl)C(=O)Nc2
    ccc3c(c2)nc([nH]3)c4ccccc4    		 4-chloro-N-(2-phenyl-1H-benzimidazol-5-yl)-1-propyl-1H-pyrazole-5-carboxamide
    30797
    KCV
    ZINC000005685796    		 1 C12 H12 Cl N3 O S InChI=1S/C12H12ClN3OS/c1-
    2-7-16-11(14-15-12(16)18)
    8-17-10-5-3-9(13)4-6-10/h
    2-6H,1,7-8H2,(H,15,18);
    DGUCHXFAQSKIJN-UHFFFAOYSA-N    		 C=CCn1c(nnc1S)COc2ccc(cc2)Cl; Sc1nnc(COc
    2ccc(Cl)cc2)n1CC=C    		 5-[(4-chlorophenoxy)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
    30798
    KCX
    DB03801
    ZINC000006753301    		 0 C7 H14 N2 O4 InChI=1S/C7H14N2O4/c8-5(6
    (10)11)3-1-2-4-9-7(12)13/
    h5,9H,1-4,8H2,(H,10,11)(H
    ,12,13)/t5-/m0/s1;
    PWIKLEYMFKCERQ-YFKPBYRVSA-N    		 C(CCNC(=O)O)CC(C(=O)O)N; C(CCNC(=O)O)C[C
    @@H](C(=O)O)N; N[C@@H](CCCCNC(O)=O)C(O)=
    O; O=C(O)NCCCCC(C(=O)O)N; N[CH](CCCCNC(O
    )=O)C(O)=O    		 LYSINE NZ-CARBOXYLIC ACID
    30799
    KCY
    ZINC000000895703    		 1 C4 H9 N O2 S InChI=1S/C4H9NO2S/c5-3(1-
    2-8)4(6)7/h3,8H,1-2,5H2,(
    H,6,7)/t3-/m1/s1;
    FFFHZYDWPBMWHY-GSVOUGTGSA-N    		 C(CS)[C@H](C(=O)O)N; N[C@H](CCS)C(O)=O;
    C(C(N)CCS)(=O)O; N[CH](CCS)C(O)=O; C(CS)
    C(C(=O)O)N    		 D-homocysteine
    30800
    KCZ    		 1 C17 H21 N O2 InChI=1S/C17H21NO2/c1-13(
    15-5-3-2-4-6-15)12-18-10-
    9-14-7-8-16(19)17(20)11-1
    4/h2-8,11,13,18-20H,9-10,
    12H2,1H3/t13-/m0/s1;
    NXTJHSKVIAFFNX-ZDUSSCGKSA-N    		 C[CH](CNCCc1ccc(O)c(O)c1)c2ccccc2; C[C@@
    H](CNCCc1ccc(c(c1)O)O)c2ccccc2; C[C@@H](
    CNCCc1ccc(O)c(O)c1)c2ccccc2; CC(CNCCc1cc
    c(c(c1)O)O)c2ccccc2    		 4-[2-[[(2~{R})-2-phenylpropyl]amino]ethyl]benzene-1,2-diol
    Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).