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

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    [Click to show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    28601 IL4 1 C21 H24 F3 N5 O2 S InChI=1S/C21H24F3N5O2S/c1
    -3-8-29(2)10-17-26-16(11-
    32-17)20(30)9-15(25-12-20
    )19-27-18(28-31-19)13-4-6
    -14(7-5-13)21(22,23)24/h4
    -7,11,15,25,30H,3,8-10,12
    H2,1-2H3/t15-,20-/m1/s1;
    GATZKCQZHKVASP-FOIQADDNSA-N    		 CCCN(C)Cc1scc(n1)[C@]2(O)CN[C@H](C2)c3on
    c(n3)c4ccc(cc4)C(F)(F)F; CCCN(C)Cc1nc(cs
    1)[C@]2(C[C@@H](NC2)c3nc(no3)c4ccc(cc4)C
    (F)(F)F)O; CCCN(C)Cc1nc(cs1)C2(CC(NC2)c3
    nc(no3)c4ccc(cc4)C(F)(F)F)O; CCCN(C)Cc1s
    cc(n1)[C]2(O)CN[CH](C2)c3onc(n3)c4ccc(cc
    4)C(F)(F)F    		 (3~{R},5~{R})-3-[2-[[methyl(propyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
    28602 IL5
    CHEMBL4456920
    ZINC000143422332    		 1 C7 H6 N2 O5 S2 InChI=1S/C7H6N2O5S2/c8-15
    (11,12)4-1-2-5-6(3-4)16(1
    3,14)9-7(5)10/h1-3H,(H,9,
    10)(H2,8,11,12);
    CRSHTYPFKXPVRE-UHFFFAOYSA-N    		 c1cc2c(cc1S(=O)(=O)N)S(=O)(=O)NC2=O; N[S
    ](=O)(=O)c1ccc2C(=O)N[S](=O)(=O)c2c1; O=
    S(=O)(c1ccc2c(c1)S(=O)(=O)NC2=O)N    		 3-oxo-2,3-dihydro-1,2-benzothiazole-6-sulfonamide 1,1-dioxide
    28603 IL6 4 C18 H16 F3 N7 O InChI=1S/C18H16F3N7O/c19-
    18(20,21)9-28-6-5-15(27-2
    8)26-17(29)16-14(24-12-7-
    22-10-23-8-12)4-3-13(25-1
    6)11-1-2-11/h3-8,10-11,24
    H,1-2,9H2,(H,26,27,29);
    YMNNJCGMLOHCSN-UHFFFAOYSA-N    		 c1cc(nc(c1Nc2cncnc2)C(=O)Nc3ccn(n3)CC(F)
    (F)F)C4CC4; FC(F)(F)Cn1ccc(NC(=O)c2nc(cc
    c2Nc2cncnc2)C2CC2)n1; FC(F)(F)Cn1ccc(NC(
    =O)c2nc(ccc2Nc3cncnc3)C4CC4)n1    		 6-cyclopropyl-3-[(pyrimidin-5-yl)amino]-N-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]pyridine-2-carboxamide
    28604 IL7 3 C34 H44 Cl N3 O3 Si InChI=1S/C34H44ClN3O3Si/c
    1-24-21-25(34(39)38-16-18
    -41-20-19-40-17-8-6-5-7-1
    5-35)9-12-28(24)33-29-13-
    10-26(36)22-31(29)42(3,4)
    32-23-27(37-2)11-14-30(32
    )33/h9-14,21-23H,5-8,15-2
    0,36H2,1-4H3,(H,38,39)/b3
    7-27+;
    JCDPTWLYDNGHLA-NXEFEZKASA-N    		 Cc1cc(ccc1C2=C3C=CC(=NC)C=C3[Si](c4c2ccc
    (c4)N)(C)C)C(=O)NCCOCCOCCCCCCCl; CN=C1C=
    CC2=C(c3ccc(cc3C)C(=O)NCCOCCOCCCCCCCl)c4
    ccc(N)cc4[Si](C)(C)C2=C1    		 4-(7-azanyl-5,5-dimethyl-3-methylimino-benzo[b][1]benzosilin-10-yl)-N-[2-[2-(6-chloranylhexoxy)ethoxy]ethyl]-3-methyl-benzamide;
    HaloTag with Me-TRaQ-G ligand
    28605 IL8
    CHEMBL5394169    		 2 C23 H24 N4 O5 InChI=1S/C23H24N4O5/c1-30
    -18-9-8-17(14-19(18)31-2)
    20-25-22(32-26-20)21(28)2
    4-11-10-15-4-6-16(7-5-15)
    23(29)27-12-3-13-27/h4-9,
    14H,3,10-13H2,1-2H3,(H,24
    ,28);
    GCZJCDQGYPXFCY-UHFFFAOYSA-N    		 COc1ccc(cc1OC)c2nc(on2)C(=O)NCCc3ccc(cc3
    )C(=O)N4CCC4; COc1ccc(cc1OC)c2noc(n2)C(=
    O)NCCc3ccc(cc3)C(=O)N4CCC4    		 ~{N}-[2-[4-(azetidin-1-ylcarbonyl)phenyl]ethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
    28606 IL9
    CHEMBL3685542
    ZINC000169701745    		 4 C21 H25 N9 O3 InChI=1S/C21H25N9O3/c1-21
    (2,33)10-25-20(32)17-15(9
    -26-30(17)3)29-19(31)16-1
    8(27-13-6-22-11-23-7-13)2
    4-8-14(28-16)12-4-5-12/h6
    -9,11-12,33H,4-5,10H2,1-3
    H3,(H,24,27)(H,25,32)(H,2
    9,31);
    FCCVUUNSJVFWLU-UHFFFAOYSA-N    		 Cn1ncc(NC(=O)c2nc(cnc2Nc3cncnc3)C4CC4)c1
    C(=O)NCC(C)(C)O; O=C(Nc1cnn(C)c1C(=O)NCC
    (C)(C)O)c1nc(cnc1Nc1cncnc1)C1CC1; CC(C)(
    CNC(=O)c1c(cnn1C)NC(=O)c2c(ncc(n2)C3CC3)
    Nc4cncnc4)O    		 6-cyclopropyl-N-{5-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-methyl-1H-pyrazol-4-yl}-3-[(pyrimidin-5-yl)amino]pyrazine-2-carboxamide
    28607 ILA
    DB01755
    ZINC000031976783    		 12 C16 H26 N8 O6 S InChI=1S/C16H26N8O6S/c1-3
    -7(2)9(17)15(27)23-31(28,
    29)22-4-8-11(25)12(26)16(
    30-8)24-6-21-10-13(18)19-
    5-20-14(10)24/h5-9,11-12,
    16,22,25-26H,3-4,17H2,1-2
    H3,(H,23,27)(H2,18,19,20)
    /t7-,8+,9-,11+,12+,16+/m0
    /s1;
    XVTRBLLRODNOJV-VBJYJYTRSA-N    		 CC[C@H](C)[C@H](N)C(=O)N[S](=O)(=O)NC[C@
    H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncn
    c23; O=C(NS(=O)(=O)NCC3OC(n2cnc1c(ncnc12
    )N)C(O)C3O)C(N)C(C)CC; CC[C@H](C)[C@@H](
    C(=O)NS(=O)(=O)NC[C@@H]1[C@H]([C@H]([C@@
    H](O1)n2cnc3c2ncnc3N)O)O)N; CC[CH](C)[CH
    ](N)C(=O)N[S](=O)(=O)NC[CH]1O[CH]([CH](O
    )[CH]1O)n2cnc3c(N)ncnc23; CCC(C)C(C(=O)N
    S(=O)(=O)NCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
    )N    		 N-[ISOLEUCINYL]-N'-[ADENOSYL]-DIAMINOSUFONE
    28608 ILB
    CHEMBL157105
    DB07975
    ZINC000013534088    		 1 C20 H14 F5 N O4 InChI=1S/C20H14F5NO4/c21-
    15-8-11(10-3-1-4-12(7-10)
    30-20(23,24)25)9-16(22)17
    (15)26-18(27)13-5-2-6-14(
    13)19(28)29/h1,3-4,7-9H,2
    ,5-6H2,(H,26,27)(H,28,29);
    VTGXLCZUWFYELR-UHFFFAOYSA-N    		 O=C(C1=C(C(=O)O)CCC1)Nc3c(F)cc(c2cccc(OC
    (F)(F)F)c2)cc3F; c1cc(cc(c1)OC(F)(F)F)c2
    cc(c(c(c2)F)NC(=O)C3=C(CCC3)C(=O)O)F; OC
    (=O)C1=C(CCC1)C(=O)Nc2c(F)cc(cc2F)c3cccc
    (OC(F)(F)F)c3    		 2-({[3,5-DIFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)CYCLOPENT-1-ENE-1-CARBOXYLIC ACID
    28609 ILC
    CHEMBL371732
    DB07976
    ZINC000013681616    		 1 C19 H14 F N O4 S InChI=1S/C19H14FNO4S/c1-2
    5-13-4-2-3-11(9-13)12-5-6
    -16(15(20)10-12)21-18(22)
    14-7-8-26-17(14)19(23)24/
    h2-10H,1H3,(H,21,22)(H,23
    ,24);
    GIUMGVUBDBDTDX-UHFFFAOYSA-N    		 COc1cccc(c1)c2ccc(c(c2)F)NC(=O)c3ccsc3C(
    =O)O; COc1cccc(c1)c2ccc(NC(=O)c3ccsc3C(O
    )=O)c(F)c2; O=C(O)c3sccc3C(=O)Nc2ccc(c1c
    ccc(OC)c1)cc2F    		 3-{[(3-FLUORO-3'-METHOXYBIPHENYL-4-YL)AMINO]CARBONYL}THIOPHENE-2-CARBOXYLIC ACID
    28610 ILD
    ZINC000098209025    		 1 C29 H43 N O6 InChI=1S/C29H43NO6/c1-7-2
    2(26(32)30-19(5)25(34-27(
    30)33)21-13-11-10-12-14-2
    1)24-18(4)17-29(9-3,36-24
    )23-15-16-28(8-2,35-23)20
    (6)31/h10-14,18-20,22-25,
    31H,7-9,15-17H2,1-6H3/t18
    -,19+,20-,22+,23+,24-,25+
    ,28+,29-/m0/s1;
    SYWOXCFBKCIFEM-VTYWIBJUSA-N    		 CC[CH]([CH]1O[C](CC)(C[CH]1C)[CH]2CC[C](
    CC)(O2)[CH](C)O)C(=O)N3[CH](C)[CH](OC3=O
    )c4ccccc4; CCC(C1C(CC(O1)(CC)C2CCC(O2)(C
    C)C(C)O)C)C(=O)N3C(C(OC3=O)c4ccccc4)C; C
    C[C@H]([C@@H]1[C@H](C[C@@](O1)(CC)[C@H]2
    CC[C@](O2)(CC)[C@H](C)O)C)C(=O)N3[C@@H](
    [C@@H](OC3=O)c4ccccc4)C; CC[C@H]([C@H]1O
    [C@@](CC)(C[C@@H]1C)[C@H]2CC[C@@](CC)(O2
    )[C@H](C)O)C(=O)N3[C@H](C)[C@@H](OC3=O)c
    4ccccc4; O=C2OC(c1ccccc1)C(N2C(=O)C(C4OC
    (C3OC(CC3)(C(O)C)CC)(CC)CC4C)CC)C    		 (4R,5S)-3-[(2R)-2-{(2S,2'R,4S,5S,5'R)-2,5'-diethyl-5'-[(1S)-1-hydroxyethyl]-4-methyloctahydro-2,2'-bifuran-5-yl}butanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
    28611 ILE
    CHEMBL1233584
    DB00167
    ZINC000003581355    		 138 C6 H13 N O2 InChI=1S/C6H13NO2/c1-3-4(
    2)5(7)6(8)9/h4-5H,3,7H2,1
    -2H3,(H,8,9)/t4-,5-/m0/s1;
    AGPKZVBTJJNPAG-WHFBIAKZSA-N    		 CC[C@H](C)[C@@H](C(=O)O)N; CCC(C)C(C(=O)
    O)N; CC[CH](C)[CH](N)C(O)=O; O=C(O)C(N)C
    (C)CC; CC[C@H](C)[C@H](N)C(O)=O    		 ISOLEUCINE
    28612 ILF
    CHEMBL202431
    DB07977
    ZINC000013681618    		 1 C19 H10 F5 N O4 S InChI=1S/C19H10F5NO4S/c20
    -13-7-10(9-2-1-3-11(6-9)2
    9-19(22,23)24)8-14(21)15(
    13)25-17(26)12-4-5-30-16(
    12)18(27)28/h1-8H,(H,25,2
    6)(H,27,28);
    CGNHUSCKOHDSMR-UHFFFAOYSA-N    		 c1cc(cc(c1)OC(F)(F)F)c2cc(c(c(c2)F)NC(=O
    )c3ccsc3C(=O)O)F; O=C(O)c3sccc3C(=O)Nc2c
    (F)cc(c1cccc(OC(F)(F)F)c1)cc2F; OC(=O)c1
    sccc1C(=O)Nc2c(F)cc(cc2F)c3cccc(OC(F)(F)
    F)c3    		 3-({[3,5-DIFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)THIOPHENE-2-CARBOXYLIC ACID
    28613 ILG
    DB03774    		 0 C5 H10 N O3 InChI=1S/C5H9NO3/c6-4(5(8
    )9)2-1-3-7/h3-4H,1-2,6H2,
    (H,8,9)/p+1/t4-/m0/s1;
    KABXUUFDPUOJMW-BYPYZUCNSA-O    		 O=CCCC(C(=O)O)[NH3+]; C(CC(C(=O)O)[NH3+]
    )C=O; C(C[C@@H](C(=O)O)[NH3+])C=O; [NH3+
    ][CH](CCC=O)C(O)=O; [NH3+][C@@H](CCC=O)C
    (O)=O    		 GLUTAMYL GROUP
    28614 ILH
    DB07978
    ZINC000038450875    		 1 C20 H10 F7 N O4 InChI=1S/C20H10F7NO4/c21-
    13-12(8-3-1-4-9(7-8)32-20
    (25,26)27)14(22)16(24)17(
    15(13)23)28-18(29)10-5-2-
    6-11(10)19(30)31/h1-5,7H,
    6H2,(H,28,29)(H,30,31);
    ULMUPVXFUDHRGH-UHFFFAOYSA-N    		 OC(=O)C1=C(C=CC1)C(=O)Nc2c(F)c(F)c(c(F)c
    2F)c3cccc(OC(F)(F)F)c3; c1cc(cc(c1)OC(F)
    (F)F)c2c(c(c(c(c2F)F)NC(=O)C3=C(CC=C3)C(
    =O)O)F)F; O=C(O)C3=C(C(=O)Nc2c(F)c(F)c(c
    1cccc(OC(F)(F)F)c1)c(F)c2F)C=CC3    		 2-({[2,3,5,6-TETRAFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)CYCLOPENTA-1,3-DIENE-1-CARBOXYLIC ACID
    28615 ILI
    ZINC000058638343    		 2 C27 H32 N4 O6 S InChI=1S/C27H32N4O6S/c1-1
    7(2)14-21(30-27(34)24-15-
    19-8-4-5-9-23(19)37-24)26
    (33)29-20-12-11-18(3)31(1
    6-22(20)32)38(35,36)25-10
    -6-7-13-28-25/h4-13,15,17
    -18,20-22,32H,14,16H2,1-3
    H3,(H,29,33)(H,30,34)/t18
    -,20+,21+,22+/m1/s1;
    IJRITYSDIWFZKF-GBAJDQEWSA-N    		 O=S(=O)(c1ncccc1)N4C(C=CC(NC(=O)C(NC(=O)
    c3oc2ccccc2c3)CC(C)C)C(O)C4)C; CC1C=CC(C
    (CN1S(=O)(=O)c2ccccn2)O)NC(=O)C(CC(C)C)N
    C(=O)c3cc4ccccc4o3; C[C@@H]1C=C[C@@H]([C
    @H](CN1S(=O)(=O)c2ccccn2)O)NC(=O)[C@H](C
    C(C)C)NC(=O)c3cc4ccccc4o3; CC(C)C[CH](NC
    (=O)c1oc2ccccc2c1)C(=O)N[CH]3C=C[CH](C)N
    (C[CH]3O)[S](=O)(=O)c4ccccn4; CC(C)C[C@H
    ](NC(=O)c1oc2ccccc2c1)C(=O)N[C@H]3C=C[C@
    @H](C)N(C[C@@H]3O)[S](=O)(=O)c4ccccn4    		 N-[(1S)-1-({[(3S,4S,7R)-3-HYDROXY-7-METHYL-1-(PYRIDIN-2-YLSULFONYL)-2,3,4,7-TETRAHYDRO-1H-AZEPIN-4-YL]AMINO}CARBONYL)-3-METHYLBUTYL]-1-BENZOFURAN-2-CARBOXAMIDE
    28616 ILJ 2 C34 H43 Cl N3 O5 Si InChI=1S/C34H42ClN3O5Si/c
    1-37-25-10-13-28-31(22-25
    )44(2,3)30-21-24(36)9-12-
    27(30)32(28)29-20-23(8-11
    -26(29)34(40)41)33(39)38-
    15-17-43-19-18-42-16-7-5-
    4-6-14-35/h8-13,20-22H,4-
    7,14-19,36H2,1-3H3,(H,38,
    39)(H,40,41)/p+1/b37-25+;
    HVINIPVEAAMTAU-AUGOTPMTSA-O    		 C[NH+]=C1C=CC2=C(c3ccc(cc3[Si](C2=C1)(C)
    C)N)c4cc(ccc4C(=O)O)C(=O)NCCOCCOCCCCCCCl
    ; C/[NH+]=C/1\C=CC2=C(c3ccc(cc3[Si](C2=C
    1)(C)C)N)c4cc(ccc4C(=O)O)C(=O)NCCOCCOCCC
    CCCCl; C[NH+]=C1C=CC2=C(c3cc(ccc3C(O)=O)
    C(=O)NCCOCCOCCCCCCCl)c4ccc(N)cc4[Si](C)(
    C)C2=C1    		 (E)-[7-azanyl-10-[2-carboxy-5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]phenyl]-5,5-dimethyl-benzo[b][1]benzosilin-3-ylidene]-methyl-azanium;
    HaloTag with TRaQ-G-ctrl ligand
    28617 ILK 0 C9 H13 N2 O8 P Se InChI=1S/C9H13N2O8PSe/c12
    -5-1-2-11(9(15)10-5)8-7(1
    4)6(13)4(21-8)3-19-20(16,
    17)18/h1-2,4,6-8,13-14H,3
    H2,(H,10,12,15)(H2,16,17,
    18)/t4-,6-,7-,8-/m1/s1;
    QLPCUUUELDONBL-XVFCMESISA-N    		 C1=CN(C(=O)NC1=O)C2C(C(C([Se]2)COP(=O)(O
    )O)O)O; O[CH]1[CH](O)[CH]([Se][CH]1CO[P]
    (O)(O)=O)N2C=CC(=O)NC2=O; C1=CN(C(=O)NC1
    =O)[C@H]2[C@@H]([C@@H]([C@H]([Se]2)COP(=
    O)(O)O)O)O; O[C@H]1[C@@H](O)[C@@H]([Se][
    C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O    		 [(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)selenolan-2-yl]methyl dihydrogen phosphate
    28618 ILL
    ZINC000082640851    		 0 C10 H9 Cl N2 O InChI=1S/C10H9ClN2O/c11-7
    -1-2-9-8(4-7)6(5-12)3-10(
    14)13-9/h1-4H,5,12H2,(H,1
    3,14);
    MBZOVDFWTCQUTF-UHFFFAOYSA-N    		 Clc2ccc1c(C(=CC(=O)N1)CN)c2; NCC1=CC(=O)
    Nc2ccc(Cl)cc12; c1cc2c(cc1Cl)C(=CC(=O)N2
    )CN    		 4-(aminomethyl)-6-chloroquinolin-2(1H)-one
    28619 ILM
    CHEMBL1229072
    ZINC000054969026    		 0 C7 H15 N O2 InChI=1S/C7H15NO2/c1-4-5(
    2)6(8)7(9)10-3/h5-6H,4,8H
    2,1-3H3/t5-,6-/m0/s1;
    YXMMTUJDQTVJEN-WDSKDSINSA-N    		 CC[C@H](C)[C@@H](C(=O)OC)N; CC[CH](C)[CH
    ](N)C(=O)OC; CCC(C)C(C(=O)OC)N; CC[C@H](
    C)[C@H](N)C(=O)OC; O=C(OC)C(N)C(CC)C    		 methyl L-isoleucinate
    28620 ILN 4 C21 H20 N8 O3 InChI=1S/C21H20N8O3/c1-27
    -18(15(12-23-27)21(31)28-
    7-9-32-10-8-28)20(30)24-1
    6-11-17-25-19(26-29(17)13
    -22-16)14-5-3-2-4-6-14/h2
    -6,11-13H,7-10H2,1H3,(H,2
    4,30);
    PWLNXLRJJMPAHO-UHFFFAOYSA-N    		 O=C(c1cnn(C)c1C(=O)Nc1cc2nc(nn2cn1)c1ccc
    cc1)N1CCOCC1; Cn1ncc(C(=O)N2CCOCC2)c1C(=
    O)Nc3cc4nc(nn4cn3)c5ccccc5; Cn1c(c(cn1)C
    (=O)N2CCOCC2)C(=O)Nc3cc4nc(nn4cn3)c5cccc
    c5    		 1-methyl-4-(morpholine-4-carbonyl)-N-[(4S)-2-phenyl[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-1H-pyrazole-5-carboxamide
    28621 ILO
    CHEMBL11471
    DB03305
    ZINC000001886324    		 3 C7 H15 N3 O2 InChI=1S/C7H15N3O2/c1-5(8
    )10-4-2-3-6(9)7(11)12/h6H
    ,2-4,9H2,1H3,(H2,8,10)(H,
    11,12)/t6-/m0/s1;
    UYZFAUAYFLEHRC-LURJTMIESA-N    		 CC(=N)NCCC[CH](N)C(O)=O; CC(=N)NCCC[C@@H
    ](C(=O)O)N; CC(=N)NCCC[C@H](N)C(O)=O; CC
    (=N)NCCCC(C(=O)O)N; O=C(O)C(N)CCCNC(=[N@
    H])C    		 N5-IMINOETHYL-L-ORNITHINE
    28622 ILP
    DB02635
    ZINC000005846701    		 14 C14 H23 N2 O7 P InChI=1S/C14H23N2O7P/c1-4
    -8(2)12(14(18)19)16-6-11-
    10(7-23-24(20,21)22)5-15-
    9(3)13(11)17/h5,8,12,16-1
    7H,4,6-7H2,1-3H3,(H,18,19
    )(H2,20,21,22)/t8-,12+/m0
    /s1;
    GZZDWFDWHXPWJK-QPUJVOFHSA-N    		 CCC(C)C(C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O
    )O; CC[C@H](C)[C@H](C(=O)O)NCc1c(cnc(c1O
    )C)COP(=O)(O)O; CC[CH](C)[CH](NCc1c(O)c(
    C)ncc1CO[P](O)(O)=O)C(O)=O; CC[C@H](C)[C
    @@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=
    O; O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)C
    (C)CC    		 N-[O-PHOSPHONO-PYRIDOXYL]-ISOLEUCINE
    28623 ILQ 1 C35 H42 Cl N5 O4 Si InChI=1S/C35H42ClN5O4Si/c
    1-39-26-10-13-29-32(22-26
    )46(2,3)31-21-25(38)9-12-
    28(31)35(29)30-20-24(8-11
    -27(30)34(43)41(35)23-37)
    33(42)40-15-17-45-19-18-4
    4-16-7-5-4-6-14-36/h8-13,
    20-22,39H,4-7,14-19,38H2,
    1-3H3,(H,40,42)/t35-/m1/s
    1;
    FJKIBVRSCRUAPC-PGUFJCEWSA-N    		 CNc1ccc2c(c1)[Si](c3cc(ccc3C24c5cc(ccc5C
    (=O)N4C#N)C(=O)NCCOCCOCCCCCCCl)N)(C)C; C
    Nc1ccc2c(c1)[Si](C)(C)c3cc(N)ccc3[C]24N(
    C#N)C(=O)c5ccc(cc45)C(=O)NCCOCCOCCCCCCCl
    ; CNc1ccc2c(c1)[Si](C)(C)c3cc(N)ccc3[C@@
    ]24N(C#N)C(=O)c5ccc(cc45)C(=O)NCCOCCOCCC
    CCCCl; CNc1ccc2c(c1)[Si](c3cc(ccc3[C@]24
    c5cc(ccc5C(=O)N4C#N)C(=O)NCCOCCOCCCCCCCl
    )N)(C)C    		 (10R)-7-azanyl-N-[2-[2-(6-chloranylhexoxy)ethoxy]ethyl]-2'-cyano-5,5-dimethyl-3-(methylamino)-1'-oxidanylidene-spiro[benzo[b][1]benzosiline-10,3'-isoindole]-5'-carboxamide
    28624 ILR 10 C13 H21 N O2 InChI=1S/C13H21NO2/c1-11-
    12(6-4-8-14-11)5-2-3-7-13
    (12)15-9-10-16-13/h2-10H2
    ,1H3/t12-/m1/s1;
    NFGZUBPFTHPCRY-GFCCVEGCSA-N    		 CC1=NCCCC12CCCCC23OCCO3; CC1=NCCC[C@]12C
    CCCC23OCCO3; CC1=NCCC[C]12CCCCC23OCCO3    		 Spiroimine (+)-4 R;
    (6~{R})-7-methyl-1,4-dioxa-8-azadispiro[4.0.5^{6}.4^{5}]pentadec-7-ene;
    (R)-(+)-Spiroimine
    28625 ILS
    CHEMBL3649521
    ZINC000144077503    		 4 C19 H22 N6 O2 InChI=1S/C19H22N6O2/c1-23
    -15-7-4-3-6-14(15)22-16(2
    3)8-9-20-18(26)17-13(12-2
    1-24(17)2)19(27)25-10-5-1
    1-25/h3-4,6-7,12H,5,8-11H
    2,1-2H3,(H,20,26);
    RDRUHVXSVRSDJK-UHFFFAOYSA-N    		 Cn1c2ccccc2nc1CCNC(=O)c3c(cnn3C)C(=O)N4C
    CC4; Cn1ncc(C(=O)N2CCC2)c1C(=O)NCCc3nc4c
    cccc4n3C; O=C(c1cnn(C)c1C(=O)NCCc1nc2ccc
    cc2n1C)N1CCC1    		 4-(azetidine-1-carbonyl)-1-methyl-N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-1H-pyrazole-5-carboxamide
    28626 ILT
    CHEMBL1192494
    ZINC000028226120    		 0 C17 H25 N11 O3 InChI=1S/C17H25N11O3/c1-2
    7-7-9(5-10(27)15(30)22-4-
    3-11(18)19)24-16(31)14-26
    -12(8-28(14)2)25-13(29)6-
    23-17(20)21/h5,7-8H,3-4,6
    H2,1-2H3,(H3,18,19)(H,22,
    30)(H,24,31)(H,25,29)(H4,
    20,21,23);
    ZQZPBVXTGJJHBD-UHFFFAOYSA-N    		 Cn1cc(NC(=O)c2nc(NC(=O)CNC(N)=N)cn2C)cc1
    C(=O)NCCC(N)=N; O=C(c1nc(NC(=O)CNC(=[N@H
    ])N)cn1C)Nc2cc(C(=O)NCCC(=[N@H])N)n(c2)C
    ; [H]/N=C(\CCNC(=O)c1cc(cn1C)NC(=O)c2nc(
    cn2C)NC(=O)CN/C(=N/[H])/N)/N; Cn1cc(cc1C
    (=O)NCCC(=N)N)NC(=O)c2nc(cn2C)NC(=O)CNC(
    =N)N    		 MONOIMIDAZOLE LEXITROPSIN
    28627 ILU 1 C35 H43 Cl N5 O4 Si InChI=1S/C35H42ClN5O4Si/c
    1-39-26-10-13-29-32(22-26
    )46(2,3)31-21-25(38)9-12-
    28(31)33(29)30-20-24(8-11
    -27(30)35(43)41-23-37)34(
    42)40-15-17-45-19-18-44-1
    6-7-5-4-6-14-36/h8-13,20-
    22H,4-7,14-19,38H2,1-3H3,
    (H,40,42)(H,41,43)/p+1/b3
    9-26+;
    MOOPIZWXYFKFBC-JBFMKSPFSA-O    		 C[NH+]=C1C=CC2=C(c3ccc(N)cc3[Si](C)(C)C2
    =C1)c4cc(ccc4C(=O)NC#N)C(=O)NCCOCCOCCCCC
    CCl; C[NH+]=C1C=CC2=C(c3ccc(cc3[Si](C2=C
    1)(C)C)N)c4cc(ccc4C(=O)NC#N)C(=O)NCCOCCO
    CCCCCCCl    		 [7-azanyl-10-[5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]-2-(cyanocarbamoyl)phenyl]-5,5-dimethyl-benzo[b][1]benzosilin-3-ylidene]-methyl-azanium
    28628 ILV
    CHEMBL27266
    ZINC000002517049    		 2 C17 H23 N3 O2 InChI=1S/C17H23N3O2/c1-10
    (2)16-17(22)19-12(9-21)7-
    11-8-18-13-5-4-6-14(15(11
    )13)20(16)3/h4-6,8,10,12,
    16,18,21H,7,9H2,1-3H3,(H,
    19,22)/t12-,16-/m0/s1;
    LUZOFMGZMUZSSK-LRDDRELGSA-N    		 CC(C)[C@@H]1N(C)c2cccc3[nH]cc(C[C@@H](CO
    )NC1=O)c23; CC(C1N(c3c2c(CC(NC1=O)CO)cnc
    2ccc3)C)C; CC(C)C1C(=O)NC(Cc2c[nH]c3c2c(
    ccc3)N1C)CO; CC(C)[CH]1N(C)c2cccc3[nH]cc
    (C[CH](CO)NC1=O)c23; CC(C)[C@H]1C(=O)N[C
    @@H](Cc2c[nH]c3c2c(ccc3)N1C)CO    		 (2S,5S)-5-(hydroxymethyl)-1-methyl-2-(propan-2-yl)-1,2,4,5,6,8-hexahydro-3H-[1,4]diazonino[7,6,5-cd]indol-3-one;
    Indolactam V
    28629 ILW
    CHEMBL1605492
    DB15875
    ZINC000000388241    		 0 C9 H12 O3 InChI=1S/C9H12O3/c1-10-7-
    4-8(11-2)6-9(5-7)12-3/h4-
    6H,1-3H3;
    LKUDPHPHKOZXCD-UHFFFAOYSA-N    		 COc1cc(OC)cc(OC)c1; COc1cc(cc(c1)OC)OC 1,3,5-trimethoxybenzene
    28630 ILX 0 C6 H13 N O4 InChI=1S/C6H13NO4/c1-3(4(
    9)2-8)5(7)6(10)11/h3-5,8-
    9H,2,7H2,1H3,(H,10,11)/t3
    -,4-,5-/m0/s1;
    SGFRTCOTCWGGHB-YUPRTTJUSA-N    		 C[C@@H]([C@H](CO)O)[C@@H](C(=O)O)N; CC(C
    (CO)O)C(C(=O)O)N; C[C@H]([C@H](N)C(O)=O)
    [C@@H](O)CO; C[CH]([CH](N)C(O)=O)[CH](O)
    CO; O=C(O)C(N)C(C)C(O)CO    		 4,5-DIHYDROXYISOLEUCINE
    28631 ILY
    ZINC000002392298    		 0 C9 H20 N2 O2 InChI=1S/C9H20N2O2/c1-7(2
    )11-6-4-3-5-8(10)9(12)13/
    h7-8,11H,3-6,10H2,1-2H3,(
    H,12,13)/t8-/m0/s1;
    CBAWNLIZBXJSFS-QMMMGPOBSA-N    		 CC(C)NCCCC[C@H](N)C(O)=O; O=C(O)C(N)CCCC
    NC(C)C; CC(C)NCCCC[C@@H](C(=O)O)N; CC(C)
    NCCCCC(C(=O)O)N; CC(C)NCCCC[CH](N)C(O)=O    		 N~6~-propan-2-yl-L-lysine
    28632 ILZ
    CHEMBL3649526
    ZINC000144104150    		 4 C21 H24 N6 O2 InChI=1S/C21H24N6O2/c1-25
    -14-17(15-7-4-3-5-8-15)24
    -18(25)9-10-22-20(28)19-1
    6(13-23-26(19)2)21(29)27-
    11-6-12-27/h3-5,7-8,13-14
    H,6,9-12H2,1-2H3,(H,22,28
    );
    PPQVWRNRKSICPC-UHFFFAOYSA-N    		 Cn1cc(nc1CCNC(=O)c2n(C)ncc2C(=O)N3CCC3)c
    4ccccc4; O=C(c1cnn(C)c1C(=O)NCCc1nc(cn1C
    )c1ccccc1)N1CCC1; Cn1cc(nc1CCNC(=O)c2c(c
    nn2C)C(=O)N3CCC3)c4ccccc4    		 4-(azetidine-1-carbonyl)-1-methyl-N-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]-1H-pyrazole-5-carboxamide
    28633 IM0 2 C46 H40 N10 O12 InChI=1S/C46H40N10O12/c1-
    67-39-33(15-12-32(38(39)5
    9)46(65)66)52-43(62)31-11
    -14-34(40(37(31)58)68-17-
    16-47)53-44(63)35-13-9-28
    (21-48-35)51-45(64)36(20-
    29-22-49-56-55-29)54-41(6
    0)23-4-7-27(8-5-23)50-42(
    61)26-3-2-25-19-30(57)10-
    6-24(25)18-26/h2-15,18-19
    ,21-22,36,57-59H,16-17,20
    ,47H2,1H3,(H,50,61)(H,51,
    64)(H,52,62)(H,53,63)(H,5
    4,60)(H,65,66)(H,49,55,56
    )/t36-/m0/s1;
    CHHSPNIPEAAGBV-BHVANESWSA-N    		 COc1c(O)c(ccc1NC(=O)c2ccc(NC(=O)c3ccc(NC
    (=O)[C@H](Cc4c[nH]nn4)NC(=O)c5ccc(NC(=O)
    c6ccc7cc(O)ccc7c6)cc5)cn3)c(OCCN)c2O)C(O
    )=O; COc1c(ccc(c1O)C(=O)O)NC(=O)c2ccc(c(
    c2O)OCCN)NC(=O)c3ccc(cn3)NC(=O)C(Cc4c[nH
    ]nn4)NC(=O)c5ccc(cc5)NC(=O)c6ccc7cc(ccc7
    c6)O; COc1c(ccc(c1O)C(=O)O)NC(=O)c2ccc(c
    (c2O)OCCN)NC(=O)c3ccc(cn3)NC(=O)[C@H](Cc
    4c[nH]nn4)NC(=O)c5ccc(cc5)NC(=O)c6ccc7cc
    (ccc7c6)O; COc1c(O)c(ccc1NC(=O)c2ccc(NC(
    =O)c3ccc(NC(=O)[CH](Cc4c[nH]nn4)NC(=O)c5
    ccc(NC(=O)c6ccc7cc(O)ccc7c6)cc5)cn3)c(OC
    CN)c2O)C(O)=O    		 4-[[3-(2-azanylethoxy)-2-oxidanyl-4-[[5-[[(2~{S})-2-[[4-[(6-oxidanylnaphthalen-2-yl)carbonylamino]phenyl]carbonylamino]-3-(1~{H}-1,2,3-triazol-4-yl)propanoyl]amino]pyridin-2-yl]carbonylamino]phenyl]carbonylamino]-3-methoxy-2-oxidanyl-benzoic acid
    28634 IM1
    ZINC000003922930    		 13 C31 H42 N4 O4 InChI=1S/C31H42N4O4/c1-21
    (2)27(28-32-16-17-33-28)3
    5-29(37)24(18-22-12-8-6-9
    -13-22)20-26(36)25(19-23-
    14-10-7-11-15-23)34-30(38
    )39-31(3,4)5/h6-17,21,24-
    27,36H,18-20H2,1-5H3,(H,3
    2,33)(H,34,38)(H,35,37)/t
    24-,25+,26+,27+/m1/s1;
    QAHXABIFJPGWDD-WKAQUBQDSA-N    		 CC(C)[C@@H](c1[nH]ccn1)NC(=O)[C@H](Cc2cc
    ccc2)C[C@@H]([C@H](Cc3ccccc3)NC(=O)OC(C)
    (C)C)O; O=C(NC(c1nccn1)C(C)C)C(Cc2ccccc2
    )CC(O)C(NC(=O)OC(C)(C)C)Cc3ccccc3; CC(C)
    C(c1[nH]ccn1)NC(=O)C(Cc2ccccc2)CC(C(Cc3c
    cccc3)NC(=O)OC(C)(C)C)O; CC(C)[CH](NC(=O
    )[CH](C[CH](O)[CH](Cc1ccccc1)NC(=O)OC(C)
    (C)C)Cc2ccccc2)c3[nH]ccn3; CC(C)[C@H](NC
    (=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=
    O)OC(C)(C)C)Cc2ccccc2)c3[nH]ccn3    		 (2R,4S,5S,1'S)-2-PHENYLMETHYL-4-HYDROXY-5-(TERT-BUTOXYCARBONYL)AMINO-6-PHENYL HEXANOYL-N-(1'-IMIDAZO-2-YL)-2'-METHYLPROPANAMIDE
    28635 IM2
    ZINC000103040234    		 53 C12 H19 N3 O4 S InChI=1S/C12H19N3O4S/c1-7
    (17)8(5-16)9-4-10(11(15-9
    )12(18)19)20-3-2-14-6-13/
    h5-9,15,17H,2-4H2,1H3,(H2
    ,13,14)(H,18,19)/t7-,8-,9
    -/m1/s1;
    UACUABDJLSUFFC-IWSPIJDZSA-N    		 [H]/N=C/NCCSC1=C(N[C@H](C1)[C@H](C=O)[C@
    @H](C)O)C(=O)O; O=C(O)C1=C(SCCNC=[N@H])C
    C(N1)C(C=O)C(O)C; C[C@@H](O)[C@@H](C=O)[
    C@H]1CC(=C(N1)C(O)=O)SCCNC=N; CC(C(C=O)C
    1CC(=C(N1)C(=O)O)SCCNC=N)O; C[CH](O)[CH]
    (C=O)[CH]1CC(=C(N1)C(O)=O)SCCNC=N    		 (5R)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-3-[(2-{[(E)-iminomethyl]amino}ethyl)sulfanyl]-4,5-dihydro-1H-pyrrole-2-carbox ylic acid;
    IMIPENEM, open form;
    N-FORMIMIDOYL-THIENAMYCINE, open form
    28636 IM3
    DB07979    		 4 C9 H9 N O4 InChI=1S/C9H9NO4/c10-6(9(
    13)14)3-5-1-2-7(11)8(12)4
    -5/h1-2,4,10-12H,3H2,(H,1
    3,14)/b10-6+;
    VFINRVRRNHRWEQ-UXBLZVDNSA-N    		 OC(=O)C(=N)Cc1ccc(O)c(O)c1; [H]N=C(Cc1cc
    c(c(c1)O)O)C(=O)O; [H]/N=C(\Cc1ccc(c(c1)
    O)O)/C(=O)O; O=C(O)C(=[N@H])Cc1cc(O)c(O)
    cc1    		 (2E)-3-(3,4-DIHYDROXYPHENYL)-2-IMINOPROPANOIC ACID;
    IMINO-DOPA
    28637 IM4
    CHEMBL406819
    DB11421
    ZINC000004474604    		 28 C9 H10 Cl N5 O2 InChI=1S/C9H10ClN5O2/c10-
    8-2-1-7(5-12-8)6-14-4-3-1
    1-9(14)13-15(16)17/h1-2,5
    H,3-4,6H2,(H,11,13);
    YWTYJOPNNQFBPC-UHFFFAOYSA-N    		 [O-][N+](=O)N=C1NCCN1Cc2ccc(Cl)nc2; c1cc
    (ncc1CN2CCNC2=N[N+](=O)[O-])Cl; c1cc(ncc
    1CN\2CCN/C2=N\[N+](=O)[O-])Cl; [O-][N+](
    =O)/N=C1\NCCN1Cc2cnc(Cl)cc2; [O-][N+](=O
    )\N=C\1NCCN\1Cc2ccc(Cl)nc2    		 (2E)-1-[(6-chloropyridin-3-yl)methyl]-N-nitroimidazolidin-2-imine;
    imidacloprid
    28638 IM5
    CHEMBL475750
    ZINC000004846228    		 38 C12 H17 N5 O3 InChI=1S/C12H17N5O3/c13-1
    2-15-9-6(1-14-10(9)11(20)
    16-12)2-17-3-7(5-18)8(19)
    4-17/h1,7-8,14,18-19H,2-5
    H2,(H3,13,15,16,20)/t7-,8
    +/m1/s1;
    GSPTUGDLYPMLCQ-SFYZADRCSA-N    		 c1c(c2c([nH]1)C(=O)NC(=N2)N)CN3CC(C(C3)O
    )CO; NC1=Nc2c(CN3C[CH](O)[CH](CO)C3)c[nH
    ]c2C(=O)N1; NC1=Nc2c(CN3C[C@H](O)[C@@H](
    CO)C3)c[nH]c2C(=O)N1; O=C2NC(=Nc1c(cnc12
    )CN3CC(C(O)C3)CO)N; c1c(c2c([nH]1)C(=O)N
    C(=N2)N)CN3C[C@@H]([C@H](C3)O)CO    		 2-amino-7-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one;
    DADMe-ImmG
    28639 IM6
    CHEMBL1642655
    ZINC000043193842    		 2 C21 H21 N5 O InChI=1S/C21H21N5O/c1-21(
    2,3)16-6-4-15(5-7-16)20(2
    7)24-18-13-26-12-17(8-9-1
    9(26)23-18)25-11-10-22-14
    -25/h4-14H,1-3H3,(H,24,27
    );
    SMJAMOAYGIVKRI-UHFFFAOYSA-N    		 O=C(c1ccc(cc1)C(C)(C)C)Nc2nc3ccc(cn3c2)n
    4ccnc4; CC(C)(C)c1ccc(cc1)C(=O)Nc2cn3cc(
    ccc3n2)n4ccnc4    		 4-tert-butyl-N-[6-(1H-imidazol-1-yl)imidazo[1,2-a]pyridin-2-yl]benzamide
    28640 IM7
    CHEMBL454912
    ZINC000040379558    		 2 C21 H24 Cl N3 O InChI=1S/C21H24ClN3O/c1-1
    9(2)16-10-21-6-3-7-25(21)
    11-20(16,24-18(21)26)9-14
    -13-8-12(22)4-5-15(13)23-
    17(14)19/h4-5,8,16,23H,3,
    6-7,9-11H2,1-2H3,(H,24,26
    )/t16-,20+,21-/m0/s1;
    OLTNNHBFPVARTE-DQLDELGASA-N    		 CC1(C)[C@@H]2C[C@]34CCCN3C[C@@]2(Cc5c6cc
    (Cl)ccc6[nH]c15)NC4=O; CC1(C)[CH]2C[C]34
    CCCN3C[C]2(Cc5c6cc(Cl)ccc6[nH]c15)NC4=O;
    CC1(c2c(c3cc(ccc3[nH]2)Cl)CC45C1CC6(CCC
    N6C4)C(=O)N5)C; CC1(c2c(c3cc(ccc3[nH]2)C
    l)C[C@]45[C@H]1C[C@@]6(CCCN6C4)C(=O)N5)C
    ; N1C63CN2C(C1=O)(CCC2)CC6C(c5c(C3)c4c(c
    cc(c4)Cl)n5)(C)C    		 (5aS,12aS,13aS)-8-chloro-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one;
    isomalbrancheamide B
    28641 IM8
    CHEMBL24957
    DB07981
    ZINC000013441194    		 1 C23 H25 Cl N2 O4 InChI=1S/C23H25ClN2O4/c1-
    4-17(13-27)25-22(28)12-19
    -14(2)26(21-10-9-18(30-3)
    11-20(19)21)23(29)15-5-7-
    16(24)8-6-15/h5-11,17,27H
    ,4,12-13H2,1-3H3,(H,25,28
    )/t17-/m1/s1;
    GKJWXEORYGBJFS-QGZVFWFLSA-N    		 Clc1ccc(cc1)C(=O)n3c2ccc(OC)cc2c(c3C)CC(
    =O)NC(CC)CO; CC[C@H](CO)NC(=O)Cc1c(n(c2c
    1cc(cc2)OC)C(=O)c3ccc(cc3)Cl)C; CC[CH](C
    O)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c3ccc
    (OC)cc13; CC[C@H](CO)NC(=O)Cc1c(C)n(C(=O
    )c2ccc(Cl)cc2)c3ccc(OC)cc13; CCC(CO)NC(=
    O)Cc1c(n(c2c1cc(cc2)OC)C(=O)c3ccc(cc3)Cl
    )C    		 2-[1-(4-CHLOROBENZOYL)-5-METHOXY-2-METHYL-1H-INDOL-3-YL]-N-[(1R)-1-(HYDROXYMETHYL)PROPYL]ACETAMIDE
    28642 IM9
    CHEMBL477786
    DB07982
    ZINC000038994180    		 1 C23 H29 N7 O2 InChI=1S/C23H29N7O2/c1-16
    (2)30-17(3)25-14-21(30)20
    -8-9-24-23(27-20)26-18-4-
    6-19(7-5-18)28-10-12-29(1
    3-11-28)22(32)15-31/h4-9,
    14,16,31H,10-13,15H2,1-3H
    3,(H,24,26,27);
    PVTKDXZNSUHUMO-UHFFFAOYSA-N    		 CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)N4CCN(C
    C4)C(=O)CO)n2; Cc1ncc(n1C(C)C)c2ccnc(n2)
    Nc3ccc(cc3)N4CCN(CC4)C(=O)CO; O=C(N4CCN(
    c3ccc(Nc2nc(c1cnc(n1C(C)C)C)ccn2)cc3)CC4
    )CO    		 2-{4-[4-({4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)phenyl]piperazin-1-yl}-2-oxoethanol
    28643 IMA
    CHEMBL1190476
    DB02269
    ZINC000003815595    		 2 C34 H36 N5 O2 InChI=1S/C34H35N5O2/c1-39
    (2,3)29-14-12-24(13-15-29
    )21-37-34(40)32-20-28-19-
    30(41-23-25-8-5-4-6-9-25)
    16-17-31(28)38(32)22-26-1
    0-7-11-27(18-26)33(35)36/
    h4-20H,21-23H2,1-3H3,(H3-
    ,35,36,37,40)/p+1;
    UFKJQTGPBFWMGT-UHFFFAOYSA-O    		 C[N+](C)(C)c1ccc(CNC(=O)c2cc3cc(OCc4cccc
    c4)ccc3n2Cc5cccc(c5)C(N)=N)cc1; O=C(NCc1
    ccc(cc1)[N+](C)(C)C)c4cc3cc(OCc2ccccc2)c
    cc3n4Cc5cc(C(=[N@H])N)ccc5; C[N+](C)(C)c
    1ccc(cc1)CNC(=O)c2cc3cc(ccc3n2Cc4cccc(c4
    )C(=N)N)OCc5ccccc5    		 [4-({[5-BENZYLOXY-1-(3-CARBAMIMIDOYL-BENZYL)-1H-INDOLE-2-CARBONYL]-AMINO}-METHYL)-PHENYL]-TRIMETHYL-AMMONIUM
    28644 IMB
    CHEMBL291727
    ZINC000024666638    		 2 C10 H12 N2 O6 P2 InChI=1S/C10H12N2O6P2/c13
    -19(14,15)10(20(16,17)18)
    12-9-8-4-2-1-3-7(8)5-6-11
    -9/h1-6,10H,(H,11,12)(H2,
    13,14,15)(H2,16,17,18);
    JPVMIOWESIQIGB-UHFFFAOYSA-N    		 O=P(O)(O)C(Nc2nccc1ccccc12)P(=O)(O)O; O[
    P](O)(=O)C(Nc1nccc2ccccc12)[P](O)(O)=O;
    c1ccc2c(c1)ccnc2NC(P(=O)(O)O)P(=O)(O)O    		 [(ISOQUINOLIN-1-YLAMINO)-PHOSPHONO-METHYL]-PHOSPHONIC ACID;
    (3-ISOQUINOLYLAMINE) METHYLENE-1,1-BISPHOSPHONATE
    28645 IMC
    ZINC000033821371    		 0 C10 H16 N3 O7 P InChI=1S/C10H16N3O7P/c1-5
    -3-13(10(11)12-9(5)15)8-2
    -6(14)7(20-8)4-19-21(16,1
    7)18/h3,6-8,14H,2,4H2,1H3
    ,(H2,11,12,15)(H2,16,17,1
    8)/t6-,7+,8+/m0/s1;
    LBQNUQWNLDITAW-XLPZGREQSA-N    		 CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)
    =O)O2)C(=NC1=O)N; CC1=CN(C(=NC1=O)N)C2CC
    (C(O2)COP(=O)(O)O)O; O=C1N=C(N(C=C1C)C2O
    C(C(O)C2)COP(=O)(O)O)N; CC1=CN(C(=NC1=O)
    N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O;
    CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O
    2)C(=NC1=O)N    		 N1-[2-DEOXY-RIBOFURANOSYL]-[2-AMINO-5-METHYL-4-OXO-4H-PYRIMIDINE]-5'-MONOPHOSPHATE
    28646 IMD 125 C3 H5 N2 InChI=1S/C3H4N2/c1-2-5-3-
    4-1/h1-3H,(H,4,5)/p+1;
    RAXXELZNTBOGNW-UHFFFAOYSA-O    		 [nH]1cc[nH+]c1; c1c[nH+]cn1; c1c[nH+]c[n
    H]1    		 IMIDAZOLE
    28647 IME 3 C12 H16 Cu N8 O2 InChI=1S/4C3H3N2.Cu.2H2O/
    c4*1-2-5-3-4-1;;;/h4*1-3H
    ;;2*1H2/q4*-1;+4;;;
    QHMVDLPUUJNKGZ-UHFFFAOYSA-N    		 c1cn(cn1)[Cu](n2ccnc2)(n3ccnc3)(n4ccnc4)
    ([OH2])[OH2]; O|[Cu](|O)(n1ccnc1)(n2ccnc
    2)(n3ccnc3)n4ccnc4; n1ccn(c1)[Cu](n2ccnc
    2)(O)(O)(n3ccnc3)n4ccnc4    		 TETRA(IMIDAZOLE)DIAQUACOPPER (II)
    28648 IMF
    DB04231    		 1 C12 H20 Cu N8 O2 InChI=1S/4C3H4N2.Cu.2H2O/
    c4*1-2-5-3-4-1;;;/h4*1-3H
    ,(H,4,5);;2*1H2/q;;;;+1;;;
    HBZDUNQUBNOQIC-UHFFFAOYSA-N    		 C1=C[N](=CN1)[Cu+]([N]2=CNC=C2)([N]3=CNC
    =C3)([N]4=CNC=C4)([OH2])[OH2]; O.O.[Cu+]
    .[nH]1ccnc1.[nH]2ccnc2.[nH]3ccnc3.[nH]4c
    cnc4    		 TETRA(IMIDAZOLE)DIAQUACOPPER (I)
    28649 IMG
    CHEMBL473922
    DB02230
    ZINC000013525011    		 3 C11 H15 N5 O4 InChI=1S/C11H15N5O4/c12-1
    1-15-5-3(1-13-7(5)10(20)1
    6-11)6-9(19)8(18)4(2-17)1
    4-6/h1,4,6,8-9,13-14,17-1
    9H,2H2,(H3,12,15,16,20)/t
    4-,6+,8-,9+/m1/s1;
    KBIDJCVAURJXFG-PVEDRDFWSA-N    		 NC1=Nc2c(c[nH]c2C(=O)N1)[C@@H]3N[C@H](CO
    )[C@@H](O)[C@H]3O; c1c(c2c([nH]1)C(=O)NC
    (=N2)N)C3C(C(C(N3)CO)O)O; c1c(c2c([nH]1)
    C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](
    N3)CO)O)O; NC1=Nc2c(c[nH]c2C(=O)N1)[CH]3
    N[CH](CO)[CH](O)[CH]3O; O=C1NC(=Nc2c1ncc
    2C3NC(CO)C(O)C3O)N    		 1,4-DIDEOXY-1,4-IMINO-1-(S)-(9-DEAZAGUANIN-9-YL)-D-RIBITOL;
    IMMUCILLIN-G
    28650 IMH
    CHEMBL218291
    DB06185
    ZINC000013492899    		 44 C11 H14 N4 O4 InChI=1S/C11H14N4O4/c16-2
    -5-9(17)10(18)7(15-5)4-1-
    12-8-6(4)13-3-14-11(8)19/
    h1,3,5,7,9-10,12,15-18H,2
    H2,(H,13,14,19)/t5-,7+,9-
    ,10+/m1/s1;
    IWKXDMQDITUYRK-KUBHLMPHSA-N    		 c1c(c2c([nH]1)C(=O)NC=N2)C3C(C(C(N3)CO)O
    )O; OC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c2c[
    nH]c3C(=O)NC=Nc23; OC1C(NC(CO)C1O)c1c[NH
    ]c2c1N=CNC2=O; c1c(c2c([nH]1)C(=O)NC=N2)
    [C@H]3[C@@H]([C@@H]([C@H](N3)CO)O)O; OC[
    CH]1N[CH]([CH](O)[CH]1O)c2c[nH]c3C(=O)NC
    =Nc23    		 1,4-DIDEOXY-4-AZA-1-(S)-(9-DEAZAHYPOXANTHIN-9-YL)-D-RIBITOL;
    Forodesine;
    Immucillin H
    28651 IMI
    CHEMBL1233598
    DB03353
    ZINC000012503488    		 16 C10 H17 N3 O2 S InChI=1S/C10H17N3O2S/c11-
    10-12-6-5-16-7(9(6)13-10)
    3-1-2-4-8(14)15/h6-7,9H,1
    -5H2,(H,14,15)(H3,11,12,1
    3)/t6-,7-,9-/m0/s1;
    WWVANQJRLPIHNS-ZKWXMUAHSA-N    		 OC(=O)CCCC[CH]1SC[CH]2NC(=N)N[CH]12; C1C
    2C(C(S1)CCCCC(=O)O)NC(=N)N2; C1[C@H]2[C@
    @H]([C@@H](S1)CCCCC(=O)O)NC(=N)N2; OC(=O
    )CCCC[C@@H]1SC[C@@H]2NC(=N)N[C@H]12; O=C
    (O)CCCCC1SCC2NC(=[N@H])NC12    		 2-IMINOBIOTIN
    28652 IMJ
    CHEMBL297636
    ZINC000000596507    		 5 C23 H24 N4 O2 InChI=1S/C23H24N4O2/c1-15
    -19(18-6-4-5-7-20(18)27(1
    5)3)14-26(2)22(29)11-8-16
    -12-17-9-10-21(28)25-23(1
    7)24-13-16/h4-8,11-13H,9-
    10,14H2,1-3H3,(H,24,25,28
    )/b11-8+;
    PVNPCRMKZHRPEV-DHZHZOJOSA-N    		 CN(Cc1c(C)n(C)c2ccccc12)C(=O)C=Cc3cnc4NC
    (=O)CCc4c3; O=C2Nc1ncc(cc1CC2)\C=C\C(=O)
    N(C)Cc4c3ccccc3n(c4C)C; CN(Cc1c(C)n(C)c2
    ccccc12)C(=O)\C=C\c3cnc4NC(=O)CCc4c3; Cc
    1c(c2ccccc2n1C)CN(C)C(=O)/C=C/c3cc4c(nc3
    )NC(=O)CC4; Cc1c(c2ccccc2n1C)CN(C)C(=O)C
    =Cc3cc4c(nc3)NC(=O)CC4    		 (2E)-N-[(1,2-dimethyl-1H-indol-3-yl)methyl]-N-methyl-3-(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)prop-2-enamide
    28653 IMK
    DB03133
    ZINC000038378584    		 3 C14 H18 N2 O5 InChI=1S/C14H18N2O5/c1-6-
    2-3-7-8(4-6)16-14(15-7)13
    -12(20)11(19)10(18)9(5-17
    )21-13/h2-4,9-13,17-20H,5
    H2,1H3,(H,15,16)/t9-,10-,
    11+,12-,13-/m1/s1;
    XIJZORUYQZBFJK-UJPOAAIJSA-N    		 Cc1ccc2c(c1)nc([nH]2)[C@H]3[C@@H]([C@H](
    [C@@H]([C@H](O3)CO)O)O)O; Cc1ccc2[nH]c(n
    c2c1)[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O;
    OC1C(O)C(O)C(OC1CO)c3nc2cc(ccc2n3)C; Cc
    1ccc2c(c1)nc([nH]2)C3C(C(C(C(O3)CO)O)O)O
    ; Cc1ccc2[nH]c(nc2c1)[C@@H]3O[C@H](CO)[C
    @@H](O)[C@H](O)[C@H]3O    		 2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-1-BENZIMIDAZOLE;
    2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-1,2,3-BENZIMIDAZOLE
    28654 IML
    ZINC000000163151    		 0 C7 H15 N O2 InChI=1S/C7H15NO2/c1-4-5(
    2)6(8-3)7(9)10/h5-6,8H,4H
    2,1-3H3,(H,9,10)/t5-,6-/m
    0/s1;
    KSPIYJQBLVDRRI-WDSKDSINSA-N    		 CC[CH](C)[CH](NC)C(O)=O; CCC(C)C(C(=O)O)
    NC; CC[C@H](C)[C@@H](C(=O)O)NC; CC[C@H](
    C)[C@H](NC)C(O)=O; O=C(O)C(NC)C(CC)C    		 N-METHYL-ISOLEUCINE
    28655 IMM
    CHEMBL590284
    DB07983
    ZINC000002047442    		 4 C19 H16 I N O4 InChI=1S/C19H16INO4/c1-11
    -15(10-18(22)23)16-9-14(2
    5-2)7-8-17(16)21(11)19(24
    )12-3-5-13(20)6-4-12/h3-9
    H,10H2,1-2H3,(H,22,23);
    CXBFZYKAVCAPSV-UHFFFAOYSA-N    		 Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)I)OC)CC(=
    O)O; Ic1ccc(cc1)C(=O)n3c2ccc(OC)cc2c(c3C
    )CC(=O)O; COc1ccc2n(c(C)c(CC(O)=O)c2c1)C
    (=O)c3ccc(I)cc3    		 1-(4-IODOBENZOYL)-5-METHOXY-2-METHYL INDOLE-3-ACETIC ACID
    28656 IMN
    CHEMBL6
    DB00328
    ZINC000000601283    		 52 C19 H16 Cl N O4 InChI=1S/C19H16ClNO4/c1-1
    1-15(10-18(22)23)16-9-14(
    25-2)7-8-17(16)21(11)19(2
    4)12-3-5-13(20)6-4-12/h3-
    9H,10H2,1-2H3,(H,22,23);
    CGIGDMFJXJATDK-UHFFFAOYSA-N    		 COc1ccc2n(c(C)c(CC(O)=O)c2c1)C(=O)c3ccc(
    Cl)cc3; Clc1ccc(cc1)C(=O)n3c2ccc(OC)cc2c
    (c3C)CC(=O)O; Cc1c(c2cc(ccc2n1C(=O)c3ccc
    (cc3)Cl)OC)CC(=O)O    		 INDOMETHACIN
    28657 IMO
    DB03510    		 9 C10 H14 N4 O11 P2 InChI=1S/C10H14N4O11P2/c1
    5-6-4(1-23-26(17,18)19)24
    -10(7(6)16)14-3-13-5-8(14
    )11-2-12-9(5)25-27(20,21)
    22/h2-4,6-7,10,15-16H,1H2
    ,(H2,17,18,19)(H2,20,21,2
    2)/t4-,6-,7-,10-/m1/s1;
    RXRZOKQPANIEDW-KQYNXXCUSA-N    		 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(
    O)=O)n2cnc3c(O[P](O)(O)=O)ncnc23; O=P(O)
    (O)Oc3ncnc1c3ncn1C2OC(C(O)C2O)COP(=O)(O)
    O; c1nc2c(c(n1)OP(=O)(O)O)ncn2C3C(C(C(O3
    )COP(=O)(O)O)O)O; O[CH]1[CH](O)[CH](O[CH
    ]1CO[P](O)(O)=O)n2cnc3c(O[P](O)(O)=O)ncn
    c23; c1nc2c(c(n1)OP(=O)(O)O)ncn2[C@H]3[C
    @@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O    		 6-O-PHOSPHORYL INOSINE MONOPHOSPHATE
    28658 IMP
    CHEMBL1207374
    DB04566
    ZINC000004228242    		 792 C10 H13 N4 O8 P InChI=1S/C10H13N4O8P/c15-
    6-4(1-21-23(18,19)20)22-1
    0(7(6)16)14-3-13-5-8(14)1
    1-2-12-9(5)17/h2-4,6-7,10
    ,15-16H,1H2,(H,11,12,17)(
    H2,18,19,20)/t4-,6-,7-,10
    -/m1/s1;
    GRSZFWQUAKGDAV-KQYNXXCUSA-N    		 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO
    P(=O)(O)O)O)O)N=CNC2=O; O=C1c2ncn(c2N=CN
    1)C3OC(C(O)C3O)COP(=O)(O)O; c1nc2c(n1C3C
    (C(C(O3)COP(=O)(O)O)O)O)N=CNC2=O; O[CH]1
    [CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C(
    =O)NC=Nc23; O[C@H]1[C@@H](O)[C@@H](O[C@@
    H]1CO[P](O)(O)=O)n2cnc3C(=O)NC=Nc23    		 INOSINIC ACID
    28659 IMQ
    CHEMBL481518
    ZINC000040935505    		 2 C15 H18 N2 O3 InChI=1S/C15H18N2O3/c18-9
    -12-15(20)13(19)8-17(12)7
    -11-4-1-3-10-5-2-6-16-14(
    10)11/h1-6,12-13,15,18-20
    H,7-9H2/t12-,13+,15-/m1/s
    1;
    MZDAWIBFZPTLPG-VNHYZAJKSA-N    		 OC[CH]1[CH](O)[CH](O)CN1Cc2cccc3cccnc23;
    OC[C@@H]1[C@@H](O)[C@@H](O)CN1Cc2cccc3c
    ccnc23; c1cc2cccnc2c(c1)CN3CC(C(C3CO)O)O
    ; c1cc2cccnc2c(c1)C[N@]3C[C@@H]([C@@H]([
    C@H]3CO)O)O; OCC3N(Cc2cccc1c2nccc1)CC(O)
    C3O    		 (2R,3R,4S)-2-(hydroxymethyl)-1-(quinolin-8-ylmethyl)pyrrolidine-3,4-diol
    28660 IMR
    CHEMBL261634
    ZINC000001492232    		 1 C5 H11 N O3 InChI=1S/C5H11NO3/c7-2-3-
    5(9)4(8)1-6-3/h3-9H,1-2H2
    /t3-,4+,5-/m1/s1;
    OQEBIHBLFRADNM-MROZADKFSA-N    		 OC[C@H]1NC[C@H](O)[C@@H]1O; C1[C@@H]([C@
    @H]([C@H](N1)CO)O)O; C1C(C(C(N1)CO)O)O;
    OCC1NCC(O)C1O; OC[CH]1NC[CH](O)[CH]1O    		 IMINORIBITOL;
    2-HYDROXYMETHYL-PYRROLIDINE-3,4-DIOL
    28661 IMS
    CHEMBL27784
    DB07984
    ZINC000013441196    		 1 C23 H25 Cl N2 O4 InChI=1S/C23H25ClN2O4/c1-
    4-17(13-27)25-22(28)12-19
    -14(2)26(21-10-9-18(30-3)
    11-20(19)21)23(29)15-5-7-
    16(24)8-6-15/h5-11,17,27H
    ,4,12-13H2,1-3H3,(H,25,28
    )/t17-/m0/s1;
    GKJWXEORYGBJFS-KRWDZBQOSA-N    		 Clc1ccc(cc1)C(=O)n3c2ccc(OC)cc2c(c3C)CC(
    =O)NC(CC)CO; CC[CH](CO)NC(=O)Cc1c(C)n(C(
    =O)c2ccc(Cl)cc2)c3ccc(OC)cc13; CC[C@@H](
    CO)NC(=O)Cc1c(n(c2c1cc(cc2)OC)C(=O)c3ccc
    (cc3)Cl)C; CC[C@@H](CO)NC(=O)Cc1c(C)n(C(
    =O)c2ccc(Cl)cc2)c3ccc(OC)cc13; CCC(CO)NC
    (=O)Cc1c(n(c2c1cc(cc2)OC)C(=O)c3ccc(cc3)
    Cl)C    		 2-[1-(4-CHLOROBENZOYL)-5-METHOXY-2-METHYL-1H-INDOL-3-YL]-N-[(1S)-1-(HYDROXYMETHYL)PROPYL]ACETAMIDE
    28662 IMT 0 C5 H7 N3 O2 InChI=1S/C5H7N3O2/c1-8-2-
    3(6)7-4(8)5(9)10/h2H,6H2,
    1H3,(H,9,10);
    PPQDQYBXCYQCNH-UHFFFAOYSA-N    		 Cn1cc(nc1C(=O)O)N; Cn1cc(N)nc1C(O)=O; O=
    C(O)c1nc(N)cn1C    		 4-AMINO-(1-METHYLIMIDAZOLE)-2-CARBOXYLIC ACID
    28663 IMU
    CHEMBL1233603
    ZINC000015298459    		 8 C11 H16 N5 O7 P InChI=1S/C11H16N5O7P/c12-
    11-15-5-3(1-13-7(5)10(19)
    16-11)6-9(18)8(17)4(14-6)
    2-23-24(20,21)22/h1,4,6,8
    -9,13-14,17-18H,2H2,(H2,2
    0,21,22)(H3,12,15,16,19)/
    t4-,6+,8-,9+/m1/s1;
    IQLBECLICFDTTF-PVEDRDFWSA-N    		 NC1=Nc2c([nH]cc2[C@@H]3N[C@H](CO[P](O)(O
    )=O)[C@@H](O)[C@H]3O)C(=O)N1; O=P(OCC3NC
    (c2c1N=C(N)NC(=O)c1nc2)C(O)C3O)(O)O; NC1
    =Nc2c([nH]cc2[CH]3N[CH](CO[P](O)(O)=O)[C
    H](O)[CH]3O)C(=O)N1; c1c(c2c([nH]1)C(=O)
    NC(=N2)N)C3C(C(C(N3)COP(=O)(O)O)O)O; c1c
    (c2c([nH]1)C(=O)NC(=N2)N)[C@H]3[C@@H]([C
    @@H]([C@H](N3)COP(=O)(O)O)O)O    		 PHOSPHORIC ACID MONO-[5-(2-AMINO-4-OXO-4,5-DIHYDRO-3H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)-3,4-DIHYDROXY-PYRROLIDIN-2-YLMETHYL] ESTER;
    MODIFIED QUANOSINE-5-PHOSPHATE
    28664 IMV
    CHEMBL1738817
    ZINC000066156784    		 12 C17 H13 N O5 InChI=1S/C17H13NO5/c19-14
    -7-10-3-1-2-4-12(10)18(14
    )8-11-5-6-13-16(23-9-22-1
    3)15(11)17(20)21/h1-6H,7-
    9H2,(H,20,21);
    WSADZPAZSYSTNO-UHFFFAOYSA-N    		 O=C2N(c1ccccc1C2)Cc3ccc4OCOc4c3C(=O)O; O
    C(=O)c1c(CN2C(=O)Cc3ccccc23)ccc4OCOc14;
    c1ccc2c(c1)CC(=O)N2Cc3ccc4c(c3C(=O)O)OCO
    4    		 5-[(2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid
    28665 IMW
    CHEMBL1672002
    DB16447
    ZINC000000164367    		 1 C10 H12 O2 InChI=1S/C10H12O2/c1-6(2)
    8-5-9(11)7(3)4-10(8)12/h4
    -6H,1-3H3;
    KEQHJBNSCLWCAE-UHFFFAOYSA-N    		 CC1=CC(=O)C(=CC1=O)C(C)C; CC(C)C1=CC(=O)
    C(=CC1=O)C; O=C1C=C(C(=O)C=C1C(C)C)C    		 2-methyl-5-(1-methylethyl)cyclohexa-2,5-diene-1,4-dione;
    Thymoquinone;
    2-isopropyl-5-methylbenzo-1,4-quinone
    28666 IMX
    CHEMBL1083943
    ZINC000034600235    		 4 C20 H17 F N2 O3 InChI=1S/C20H17FN2O3/c21-
    13-5-6-16-12(7-13)9-18(22
    -16)20(26)23-17-8-11-3-1-
    2-4-14(11)15(17)10-19(24)
    25/h1-7,9,15,17,22H,8,10H
    2,(H,23,26)(H,24,25)/t15-
    ,17-/m1/s1;
    MUKIEMZDXOXEOK-NVXWUHKLSA-N    		 OC(=O)C[CH]1[CH](Cc2ccccc12)NC(=O)c3[nH]
    c4ccc(F)cc4c3; O=C(O)CC4c1ccccc1CC4NC(=O
    )c3cc2cc(F)ccc2n3; c1ccc2c(c1)CC(C2CC(=O
    )O)NC(=O)c3cc4cc(ccc4[nH]3)F; OC(=O)C[C@
    H]1[C@@H](Cc2ccccc12)NC(=O)c3[nH]c4ccc(F
    )cc4c3; c1ccc2c(c1)C[C@H]([C@@H]2CC(=O)O
    )NC(=O)c3cc4cc(ccc4[nH]3)F    		 [(1R,2R)-2-{[(5-fluoro-1H-indol-2-yl)carbonyl]amino}-2,3-dihydro-1H-inden-1-yl]acetic acid
    28667 IMY
    DB04144
    ZINC000014881086    		 1 C30 H32 Cl2 N4 O3 InChI=1S/C30H32Cl2N4O3/c1
    -19(2)39-26-18-24(38-3)12
    -13-25(26)29-34-27(20-4-8
    -22(31)9-5-20)28(21-6-10-
    23(32)11-7-21)36(29)30(37
    )35-16-14-33-15-17-35/h4-
    13,18-19,27-28,33H,14-17H
    2,1-3H3/t27-,28+/m0/s1;
    ZXIPEZDMQNYFOO-WUFINQPMSA-N    		 CC(C)Oc1cc(ccc1C2=NC(C(N2C(=O)N3CCNCC3)c
    4ccc(cc4)Cl)c5ccc(cc5)Cl)OC; COc1ccc(c(O
    C(C)C)c1)C2=N[CH]([CH](N2C(=O)N3CCNCC3)c
    4ccc(Cl)cc4)c5ccc(Cl)cc5; O=C(N2C(=NC(c1
    ccc(Cl)cc1)C2c3ccc(Cl)cc3)c4ccc(OC)cc4OC
    (C)C)N5CCNCC5; CC(C)Oc1cc(ccc1C2=N[C@H](
    [C@H](N2C(=O)N3CCNCC3)c4ccc(cc4)Cl)c5ccc
    (cc5)Cl)OC; COc1ccc(c(OC(C)C)c1)C2=N[C@H
    ]([C@H](N2C(=O)N3CCNCC3)c4ccc(Cl)cc4)c5c
    cc(Cl)cc5    		 1-{[4,5-BIS(4-CHLOROPHENYL)-2-(2-ISOPROPOXY-4-METHOXYPHENYL)-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]CARBONYL}PIPERAZINE;
    CIS-[4,5-BIS-(4-CHLOROPHENYL)-2-(2-ISOPROPOXY-4-METHOXYPHENYL)-4,5-DIHYD ROIMIDAZOL-1-YL]-PIPERAZIN-1-YL-METHANONE
    28668 IMZ
    CHEMBL407632
    DB02872
    ZINC000028467964    		 6 C31 H34 Br2 N4 O4 InChI=1S/C31H34Br2N4O4/c1
    -3-41-27-20-25(40-2)12-13
    -26(27)30-34-28(21-4-8-23
    (32)9-5-21)29(22-6-10-24(
    33)11-7-22)37(30)31(39)36
    -16-14-35(15-17-36)18-19-
    38/h4-13,20,28-29,38H,3,1
    4-19H2,1-2H3/t28-,29+/m0/
    s1;
    PVRYEWOXWGDQHA-URLMMPGGSA-N    		 Brc1ccc(cc1)C5N=C(c2ccc(OC)cc2OCC)N(C(=O
    )N3CCN(CCO)CC3)C5c4ccc(Br)cc4; CCOc1cc(c
    cc1C2=NC(C(N2C(=O)N3CCN(CC3)CCO)c4ccc(cc
    4)Br)c5ccc(cc5)Br)OC; CCOc1cc(ccc1C2=N[C
    @H]([C@H](N2C(=O)N3CCN(CC3)CCO)c4ccc(cc4
    )Br)c5ccc(cc5)Br)OC; CCOc1cc(OC)ccc1C2=N
    [C@H]([C@H](N2C(=O)N3CCN(CCO)CC3)c4ccc(B
    r)cc4)c5ccc(Br)cc5; CCOc1cc(OC)ccc1C2=N[
    CH]([CH](N2C(=O)N3CCN(CCO)CC3)c4ccc(Br)c
    c4)c5ccc(Br)cc5    		 CIS-[4,5-BIS-(4-BROMOPHENYL)-2-(2-ETHOXY-4-METHOXYPHENYL)-4,5-DIHYDROIMIDAZOL-1-YL]-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]METHANONE
    28669 IN 0 In InChI=1S/In/q+3;
    RJMMFJHMVBOLGY-UHFFFAOYSA-N    		 [In+3] INDIUM (III) ION
    28670 IN0
    ZINC000003872155    		 3 C30 H31 Cl N2 O7 InChI=1S/C30H31ClN2O7/c1-
    30(2,3)16-33-23-12-11-18(
    31)13-21(23)27(20-10-6-8-
    17-7-4-5-9-19(17)20)40-24
    (28(33)37)15-25(34)32-22(
    29(38)39)14-26(35)36/h4-1
    3,22,24,27H,14-16H2,1-3H3
    ,(H,32,34)(H,35,36)(H,38,
    39)/t22-,24+,27+/m0/s1;
    GXDQAFKUUPODFF-CAKYRVLISA-N    		 CC(C)(C)CN1c2ccc(cc2C(OC(C1=O)CC(=O)NC(C
    C(=O)O)C(=O)O)c3cccc4c3cccc4)Cl; O=C(O)C
    C(C(=O)O)NC(=O)CC1OC(c2cc(Cl)ccc2N(C1=O)
    CC(C)(C)C)c4c3ccccc3ccc4; CC(C)(C)CN1C(=
    O)[C@@H](CC(=O)N[C@@H](CC(O)=O)C(O)=O)O[
    C@H](c2cccc3ccccc23)c4cc(Cl)ccc14; CC(C)
    (C)CN1c2ccc(cc2[C@H](O[C@@H](C1=O)CC(=O)
    N[C@@H](CC(=O)O)C(=O)O)c3cccc4c3cccc4)Cl
    ; CC(C)(C)CN1C(=O)[CH](CC(=O)N[CH](CC(O)
    =O)C(O)=O)O[CH](c2cccc3ccccc23)c4cc(Cl)c
    cc14    		 N-{2-[TRANS-7-CHLORO-1-(2,2-DIMETHYL-PROPYL) -5-NAPHTHALEN-1-YL-2-OXO-1,2,3,5-TETRAHYDRO-BENZO[E] [1,4]OXAZEPIN-3-YL]-ACETYL}-ASPARTIC ACID;
    CP-320473
    28671 IN1
    ZINC000005964775    		 2 C13 H24 O10 InChI=1S/C13H24O10/c1-2-8
    (15)22-6-13(19,20)3-4-21-
    12-11(18)10(17)9(16)7(5-1
    4)23-12/h7,9-12,14,16-20H
    ,2-6H2,1H3/t7-,9-,10+,11-
    ,12-/m1/s1;
    LNJDDDXXDSOXEJ-DVYMNCLGSA-N    		 CCC(=O)OCC(CCOC1C(C(C(C(O1)CO)O)O)O)(O)O
    ; CCC(=O)OCC(CCO[C@H]1[C@@H]([C@H]([C@@H
    ]([C@H](O1)CO)O)O)O)(O)O; CCC(=O)OCC(O)(
    O)CCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O;
    O=C(OCC(O)(O)CCOC1OC(C(O)C(O)C1O)CO)CC;
    CCC(=O)OCC(O)(O)CCO[C@@H]1O[C@H](CO)[C@
    @H](O)[C@H](O)[C@H]1O    		 4-(beta-D-glucopyranosyloxy)-2,2-dihydroxybutyl propanoate;
    PROPIONIC ACID 2,2-DIHYDROXY-3-(1-GLUCOPYRANOSYLOXY)-METHYLPROPYL ESTER;
    4-(beta-D-glucosyloxy)-2,2-dihydroxybutyl propanoate;
    4-(D-glucosyloxy)-2,2-dihydroxybutyl propanoate;
    4-(glucosyloxy)-2,2-dihydroxybutyl propanoate
    28672 IN2
    ZINC000024680440    		 1 C8 H18 N4 O3 InChI=1S/C8H18N4O3/c1-11(
    2)7(13)10-12(8(14)15)6-4-
    3-5-9/h3-6,9H2,1-2H3,(H,1
    0,13)(H,14,15);
    NKYYGDMMHLUQBA-UHFFFAOYSA-N    		 O=C(NN(C(=O)O)CCCCN)N(C)C; CN(C)C(=O)NN(
    CCCCN)C(=O)O; CN(C)C(=O)NN(CCCCN)C(O)=O    		 N,N-DIMETHYLCARBAMOYL-ALPHA-AZALYSINE
    28673 IN3
    CHEMBL340191
    ZINC000015283688    		 1 C29 H33 N5 O6 InChI=1S/C29H33N5O6/c1-20
    (2)16-25(30-29(38)40-19-2
    2-12-7-4-8-13-22)27(36)32
    -34-28(37)33-31-26(35)23-
    14-9-15-24(17-23)39-18-21
    -10-5-3-6-11-21/h3-15,17,
    20,25H,16,18-19H2,1-2H3,(
    H,30,38)(H,31,35)(H,32,36
    )(H2,33,34,37)/t25-/m0/s1;
    CEXWCIXCWCFUSI-VWLOTQADSA-N    		 CC(C)C[C@@H](C(=O)NNC(=O)NNC(=O)c1cccc(c
    1)OCc2ccccc2)NC(=O)OCc3ccccc3; CC(C)C[CH
    ](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)c2
    cccc(OCc3ccccc3)c2; O=C(OCc1ccccc1)NC(C(
    =O)NNC(=O)NNC(=O)c3cc(OCc2ccccc2)ccc3)CC
    (C)C; CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)
    NNC(=O)NNC(=O)c2cccc(OCc3ccccc3)c2; CC(C
    )CC(C(=O)NNC(=O)NNC(=O)c1cccc(c1)OCc2ccc
    cc2)NC(=O)OCc3ccccc3    		 1-(N-BENZYLOXYCARBONYL-L-LEUCINYL)-5-(3-BENZYLOXY BENZOYL)CARBOHYDRAZIDE
    28674 IN4
    DB07985
    ZINC000002043393    		 1 C20 H24 N4 O2 InChI=1S/C20H24N4O2/c1-26
    -18(25)12-16(15-3-2-4-17(
    11-15)20(23)24)10-7-13-5-
    8-14(9-6-13)19(21)22/h2-6
    ,8-9,11,16H,7,10,12H2,1H3
    ,(H3,21,22)(H3,23,24)/t16
    -/m0/s1;
    PVALLOSAENRPQO-INIZCTEOSA-N    		 COC(=O)C[C@H](CCc1ccc(cc1)C(N)=N)c2cccc(
    c2)C(N)=N; COC(=O)C[CH](CCc1ccc(cc1)C(N)
    =N)c2cccc(c2)C(N)=N; [H]/N=C(\c1cccc(c1)
    [C@@H](CCc2ccc(cc2)C(=N)N)CC(=O)OC)/N; O
    =C(OC)CC(c1cc(ccc1)C(=[N@H])N)CCc2ccc(C(
    =[N@H])N)cc2; [H]N=C(c1cccc(c1)C(CCc2ccc
    (cc2)C(=N)N)CC(=O)OC)N    		 +/-METHYL 4-(AMINOIMINOMETHYL)-BETA-[3- INH (AMINOIMINO)PHENYL]BENZENE PENTANOATE
    28675 IN5
    DB03327
    ZINC000002047885    		 16 C10 H18 N2 O8 P2 InChI=1S/C10H18N2O8P2/c1-
    6-10(13)9(4-12-7(2)21(14,
    15)16)8(3-11-6)5-20-22(17
    ,18)19/h3,7,12-13H,4-5H2,
    1-2H3,(H2,14,15,16)(H2,17
    ,18,19)/t7-/m1/s1;
    WHDCJKAOZPBUAY-SSDOTTSWSA-N    		 C[CH](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)[P](
    O)(O)=O; Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C)
    P(=O)(O)O)O; Cc1c(c(c(cn1)COP(=O)(O)O)CN
    [C@@H](C)P(=O)(O)O)O; C[C@H](NCc1c(O)c(C
    )ncc1CO[P](O)(O)=O)[P](O)(O)=O; O=P(O)(O
    )OCc1cnc(c(O)c1CNC(C)P(=O)(O)O)C    		 {1-[(3-HYDROXY-METHYL-5-PHOSPHONOOXY-METHYL-PYRIDIN-4-YLMETHYL)-AMINO]-ETHYL}-PHOSPHONIC ACID
    28676 IN6
    CHEMBL57836
    ZINC000015283330    		 1 C31 H39 N5 O6 S InChI=1S/C31H39N5O6S/c1-2
    0(2)15-24(33-30(39)41-17-
    22-11-7-5-8-12-22)27(37)3
    5-36-28(38)26-19-43-29(32
    -26)25(16-21(3)4)34-31(40
    )42-18-23-13-9-6-10-14-23
    /h5-14,19-21,24-25H,15-18
    H2,1-4H3,(H,33,39)(H,34,4
    0)(H,35,37)(H,36,38)/t24-
    ,25-/m0/s1;
    FNMSKYFYFLZDOO-DQEYMECFSA-N    		 CC(C)C[C@@H](c1nc(cs1)C(=O)NNC(=O)[C@H](
    CC(C)C)NC(=O)OCc2ccccc2)NC(=O)OCc3ccccc3
    ; CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)NNC(=
    O)c2csc(n2)[CH](CC(C)C)NC(=O)OCc3ccccc3;
    CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=
    O)c2csc(n2)[C@H](CC(C)C)NC(=O)OCc3ccccc3
    ; CC(C)CC(c1nc(cs1)C(=O)NNC(=O)C(CC(C)C)
    NC(=O)OCc2ccccc2)NC(=O)OCc3ccccc3; O=C(O
    Cc1ccccc1)NC(c2nc(cs2)C(=O)NNC(=O)C(NC(=
    O)OCc3ccccc3)CC(C)C)CC(C)C    		 N-[2-[1-(N-BENZYLOXYCARBONYLAMINO)-3-METHYLBUTYL]THIAZOL-4-YLCARBONYL]-N'-(BENZYLOXYCARBONYL-L-LEUCINYL)HYDRAZIDE
    28677 IN7
    DB07986
    ZINC000001486750    		 1 C19 H22 N2 O4 S InChI=1S/C19H22N2O4S/c22-
    19(23)14-20-26(24,25)18-8
    -6-17(7-9-18)21-12-10-16(
    11-13-21)15-4-2-1-3-5-15/
    h1-9,16,20H,10-14H2,(H,22
    ,23);
    GNSLACGSDSJAIQ-UHFFFAOYSA-N    		 c1ccc(cc1)C2CCN(CC2)c3ccc(cc3)S(=O)(=O)N
    CC(=O)O; O=C(O)CNS(=O)(=O)c1ccc(cc1)N3CC
    C(c2ccccc2)CC3; OC(=O)CN[S](=O)(=O)c1ccc
    (cc1)N2CCC(CC2)c3ccccc3    		 [4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACETIC ACID
    28678 IN8
    DB07987
    ZINC000006475185    		 1 C19 H18 N4 O3 S2 InChI=1S/C19H18N4O3S2/c24
    -16(21-17-22-23-19(27)28-
    17)11-15(14-9-5-2-6-10-14
    )20-18(25)26-12-13-7-3-1-
    4-8-13/h1-10,15H,11-12H2,
    (H,20,25)(H,23,27)(H,21,2
    2,24)/t15-/m1/s1;
    AWAKNMKLVLWIIQ-OAHLLOKOSA-N    		 c1ccc(cc1)COC(=O)N[C@H](CC(=O)Nc2nnc(s2)
    S)c3ccccc3; Sc1sc(NC(=O)C[CH](NC(=O)OCc2
    ccccc2)c3ccccc3)nn1; c1ccc(cc1)COC(=O)NC
    (CC(=O)Nc2nnc(s2)S)c3ccccc3; O=C(Nc1nnc(
    S)s1)CC(c2ccccc2)NC(=O)OCc3ccccc3; Sc1sc
    (NC(=O)C[C@@H](NC(=O)OCc2ccccc2)c3ccccc3
    )nn1    		 [2-(5-MERCAPTO-[1,3,4]THIADIAZOL-2-YLCARBAMOYL)-1-PHENYL-ETHYL]-CARBAMIC ACID BENZYL ESTER;
    PNU-141803
    28679 IN9
    CHEMBL290140
    DB07988
    ZINC000001545874    		 1 C13 H10 F5 N5 O2 S2 InChI=1S/C13H10F5N5O2S2/c
    1-19-10(24)4(20-11(25)21-
    12-22-23-13(26)27-12)2-3-
    5(14)7(16)9(18)8(17)6(3)1
    5/h4H,2H2,1H3,(H,19,24)(H
    ,23,26)(H2,20,21,22,25)/t
    4-/m0/s1;
    HZAXNPDJVFUGDS-BYPYZUCNSA-N    		 CNC(=O)[CH](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O
    )Nc2sc(S)nn2; O=C(Nc1nnc(S)s1)NC(C(=O)NC
    )Cc2c(F)c(F)c(F)c(F)c2F; CNC(=O)[C@H](Cc
    1c(F)c(F)c(F)c(F)c1F)NC(=O)Nc2sc(S)nn2;
    CNC(=O)[C@H](Cc1c(c(c(c(c1F)F)F)F)F)NC(=
    O)Nc2nnc(s2)S; CNC(=O)C(Cc1c(c(c(c(c1F)F
    )F)F)F)NC(=O)Nc2nnc(s2)S    		 2-[3-(5-MERCAPTO-[1,3,4]THIADIAZOL-2YL)-UREIDO]-N-METHYL-3-PENTAFLUOROPHENYL-PROPIONAMIDE;
    PNU-142372
    28680 INA
    CHEMBL115357
    DB03891
    ZINC000014880956    		 1 C29 H40 N6 O7 InChI=1S/C29H40N6O7/c1-19
    (2)15-23(30-28(39)41-17-2
    1-11-7-5-8-12-21)25(36)32
    -34-27(38)35-33-26(37)24(
    16-20(3)4)31-29(40)42-18-
    22-13-9-6-10-14-22/h5-14,
    19-20,23-24H,15-18H2,1-4H
    3,(H,30,39)(H,31,40)(H,32
    ,36)(H,33,37)(H2,34,35,38
    )/t23-,24-/m0/s1;
    HGDUWJVGIGLVOH-ZEQRLZLVSA-N    		 CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O
    )NNC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2; O
    =C(OCc1ccccc1)NC(C(=O)NNC(=O)NNC(=O)C(NC
    (=O)OCc2ccccc2)CC(C)C)CC(C)C; CC(C)CC(C(
    =O)NNC(=O)NNC(=O)C(CC(C)C)NC(=O)OCc1cccc
    c1)NC(=O)OCc2ccccc2; CC(C)C[C@@H](C(=O)N
    NC(=O)NNC(=O)[C@H](CC(C)C)NC(=O)OCc1cccc
    c1)NC(=O)OCc2ccccc2; CC(C)C[CH](NC(=O)OC
    c1ccccc1)C(=O)NNC(=O)NNC(=O)[CH](CC(C)C)
    NC(=O)OCc2ccccc2    		 1,5-BIS(N-BENZYLOXYCARBONYL-L-LEUCINYL)CARBOHYDRAZIDE
    28681 INB
    DB04112
    ZINC000014881051    		 6 C26 H54 N O6 P S InChI=1S/C26H54NO6PS/c1-4
    -5-6-7-8-9-10-11-12-13-14
    -15-16-17-18-19-20-31-23-
    26(27-25(2)28)24-33-34(29
    ,30)32-21-22-35-3/h26H,4-
    24H2,1-3H3,(H,27,28)(H,29
    ,30)/t26-/m1/s1;
    ZULTVWFLRZJENJ-AREMUKBSSA-N    		 CCCCCCCCCCCCCCCCCCOC[CH](CO[P](O)(=O)OCC
    SC)NC(C)=O; O=P(OCC(NC(=O)C)COCCCCCCCCCC
    CCCCCCCC)(OCCSC)O; CCCCCCCCCCCCCCCCCCOCC
    (COP(=O)(O)OCCSC)NC(=O)C; CCCCCCCCCCCCCC
    CCCCOC[C@H](CO[P@@](=O)(O)OCCSC)NC(=O)C;
    CCCCCCCCCCCCCCCCCCOC[C@H](CO[P@](O)(=O)
    OCCSC)NC(C)=O    		 1-OCTADECYL-2-ACETAMIDO-2-DEOXY-SN-GLYCEROL-3-PHOSPHOETHYLMETHYL SULFIDE
    28682 INC
    DB07989
    ZINC000006706638    		 1 C9 H17 N O4 InChI=1S/C9H17NO4/c1-6(2)
    5-8(9(12)14-4)10(13)7(3)1
    1/h6,8,13H,5H2,1-4H3/t8-/
    m1/s1;
    OVUHENJPIUQHLJ-MRVPVSSYSA-N    		 CC(C)C[C@H](C(=O)OC)N(C(=O)C)O; COC(=O)[
    CH](CC(C)C)N(O)C(C)=O; CC(C)CC(C(=O)OC)N
    (C(=O)C)O; COC(=O)[C@@H](CC(C)C)N(O)C(C)
    =O; O=C(N(O)C(C(=O)OC)CC(C)C)C    		 2-(ACETYL-HYDROXY-AMINO)-4-METHYL-PENTANOIC ACID METHYL ESTER
    28683 IND
    CHEMBL15844
    DB04532
    ZINC000014516984    		 51 C8 H7 N InChI=1S/C8H7N/c1-2-4-8-7
    (3-1)5-6-9-8/h1-6,9H;
    SIKJAQJRHWYJAI-UHFFFAOYSA-N    		 [nH]1ccc2ccccc12; c1ccc2c(c1)cc[nH]2; c1
    cccc2c1ccn2    		 INDOLE
    28684 INE
    CHEMBL479014
    DB01997
    ZINC000003870920    		 23 C7 H4 Br N3 O2 InChI=1S/C7H4BrN3O2/c8-7-
    4-2-1-3-5(11(12)13)6(4)9-
    10-7/h1-3H,(H,9,10);
    NFSTZPMYAZRZPC-UHFFFAOYSA-N    		 [O-][N+](=O)c1cccc2c1nnc2Br; c1cc2c(c(c1
    )[N+](=O)[O-])[nH]nc2Br; [O-][N+](=O)c1c
    ccc2c(Br)n[nH]c12    		 3-BROMO-7-NITROINDAZOLE
    28685 INF
    DB04316
    ZINC000003872182    		 1 C10 H12 N2 O4 InChI=1S/C10H12N2O4/c13-9
    (14)8(11-10(15)12-16)6-7-
    4-2-1-3-5-7/h1-5,8,16H,6H
    2,(H,13,14)(H2,11,12,15)/
    t8-/m1/s1;
    IOFPEOPOAMOMBE-MRVPVSSYSA-N    		 c1ccc(cc1)CC(C(=O)O)NC(=O)NO; ONC(=O)N[C
    H](Cc1ccccc1)C(O)=O; ONC(=O)N[C@H](Cc1cc
    ccc1)C(O)=O; O=C(O)C(NC(=O)NO)Cc1ccccc1;
    c1ccc(cc1)C[C@H](C(=O)O)NC(=O)NO    		 D-[(N-HYDROXYAMINO)CARBONYL]PHENYLALANINE
    28686 ING
    DB04058
    ZINC000003581319    		 6 C10 H12 N2 O3 InChI=1S/C10H12N2O3/c11-1
    0(15)12-8(9(13)14)6-7-4-2
    -1-3-5-7/h1-5,8H,6H2,(H,1
    3,14)(H3,11,12,15)/t8-/m0
    /s1;
    IPWQOZCSQLTKOI-QMMMGPOBSA-N    		 c1ccc(cc1)CC(C(=O)O)NC(=O)N; c1ccc(cc1)C
    [C@@H](C(=O)O)NC(=O)N; NC(=O)N[CH](Cc1cc
    ccc1)C(O)=O; NC(=O)N[C@@H](Cc1ccccc1)C(O
    )=O; O=C(O)C(NC(=O)N)Cc1ccccc1    		 D-[(AMINO)CARBONYL]PHENYLALANINE
    28687 INH
    DB02747    		 0 C25 H35 N6 O4 InChI=1S/C25H34N6O4/c1-17
    (24(34)35)29-21(15-14-18-
    9-4-2-5-10-18)23(33)31-20
    (13-8-16-28-25(26)27)22(3
    2)30-19-11-6-3-7-12-19/h2
    -7,9-12,17,20-21,29H,8,13
    -16H2,1H3,(H,30,32)(H,31,
    33)(H,34,35)(H4,26,27,28)
    /p+1/t17-,20+,21+/m1/s1;
    HDGWGGCPTVXRNA-QMMLZNLJSA-O    		 C[C@H](C(=O)O)N[C@@H](CCc1ccccc1)C(=O)N[
    C@@H](CCCNC(=[NH2+])N)C(=O)Nc2ccccc2; C[
    CH](N[CH](CCc1ccccc1)C(=O)N[CH](CCCNC(N)
    =[NH2+])C(=O)Nc2ccccc2)C(O)=O; CC(C(=O)O
    )NC(CCc1ccccc1)C(=O)NC(CCCNC(=[NH2+])N)C
    (=O)Nc2ccccc2; C[C@@H](N[C@@H](CCc1ccccc
    1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)Nc2c
    cccc2)C(O)=O; O=C(Nc1ccccc1)C(NC(=O)C(NC
    (C(=O)O)C)CCc2ccccc2)CCCNC(=[NH2+])\N    		 N-(R-CARBOXY-ETHYL)-ALPHA-(S)-(2-PHENYLETHYL)GLYCYL-L-ARGININE-N-PHENYLAMIDE
    28688 INI
    DB04162    		 123 C9 H14 N4 O8 InChI=1S/C9H14N4O8/c14-2-
    4(16)6(17)3(15)1-10-7-5(1
    3(20)21)8(18)12-9(19)11-7
    /h3-4,6,14-17H,1-2H2,(H3,
    10,11,12,18,19)/t3-,4+,6-
    /m0/s1;
    KSKGHNZSCSCHEQ-RPDRRWSUSA-N    		 C(C(C(C(CO)O)O)O)NC1=C(C(=O)NC(=O)N1)[N+
    ](=O)[O-]; C([C@@H]([C@@H]([C@@H](CO)O)O
    )O)NC1=C(C(=O)NC(=O)N1)[N+](=O)[O-]; OC[
    C@@H](O)[C@@H](O)[C@@H](O)CNC1=C(C(=O)NC
    (=O)N1)[N+]([O-])=O; O=C1NC(NCC(O)C(O)C(
    O)CO)=C(C(=O)N1)[N+]([O-])=O; OC[CH](O)[
    CH](O)[CH](O)CNC1=C(C(=O)NC(=O)N1)[N+]([
    O-])=O    		 5-NITRO-6-RIBITYL-AMINO-2,4(1H,3H)-PYRIMIDINEDIONE
    28689 INJ
    DB04266
    ZINC000003871086    		 10 C14 H26 N3 O9 P InChI=1S/C14H26N3O9P/c18-
    7-10(20)11(21)9(19)6-15-1
    2-8(13(22)17-14(23)16-12)
    4-2-1-3-5-27(24,25)26/h9-
    11,18-21H,1-7H2,(H2,24,25
    ,26)(H3,15,16,17,22,23)/t
    9-,10+,11-/m0/s1;
    BMATWAHJJFXMFA-AXFHLTTASA-N    		 C(CCc1c(nc(nc1O)O)NCC(C(C(CO)O)O)O)CCP(=
    O)(O)O; C(CCc1c(nc(nc1O)O)NC[C@@H]([C@@H
    ]([C@@H](CO)O)O)O)CCP(=O)(O)O; O=P(O)(O)
    CCCCCc1c(O)nc(O)nc1NCC(O)C(O)C(O)CO; OC[
    CH](O)[CH](O)[CH](O)CNc1nc(O)nc(O)c1CCCC
    C[P](O)(O)=O; OC[C@@H](O)[C@@H](O)[C@@H]
    (O)CNc1nc(O)nc(O)c1CCCCC[P](O)(O)=O    		 5-(6-D-RIBITYLAMINO-2,4-DIHYDROXYPYRIMIDIN-5-YL)-1-PENTYL-PHOSPHONIC ACID
    28690 INK
    DB07990    		 1 C11 H16 Cl O3 P InChI=1S/C11H16ClO3P/c1-3
    -10(15-16(2,12)13)9-14-11
    -7-5-4-6-8-11/h4-8,10H,3,
    9H2,1-2H3/t10-,16-/m1/s1;
    YEIXDWIEYXZUBR-QLJPJBMISA-N    		 CCC(COc1ccccc1)OP(=O)(C)Cl; CC[CH](COc1c
    cccc1)O[P](C)(Cl)=O; CC[C@H](COc1ccccc1)
    O[P@](C)(Cl)=O; CC[C@H](COc1ccccc1)O[P@]
    (=O)(C)Cl; ClP(=O)(OC(COc1ccccc1)CC)C    		 (RP,SP)-O-(2R)-(1-PHENOXYBUT-2-YL)-METHYLPHOSPHONIC ACID CHLORIDE
    28691 INL
    CHEMBL433921
    DB03598
    ZINC000012503776    		 1 C18 H21 N3 O6 S3 InChI=1S/C18H21N3O6S3/c1-
    26-16-4-2-3-14(11-16)21-1
    5(12-20-5-7-27-8-6-20)9-1
    3-10-17(29(19,22)23)28-18
    (13)30(21,24)25/h2-4,9-11
    H,5-8,12H2,1H3,(H2,19,22,
    23);
    XSUAVPPTKHUTDX-UHFFFAOYSA-N    		 COc1cccc(c1)N2C(=Cc3cc(sc3[S]2(=O)=O)[S]
    (N)(=O)=O)CN4CCOCC4; O=S(=O)(c1sc3c(c1)C
    =C(N(c2cccc(OC)c2)S3(=O)=O)CN4CCOCC4)N;
    COc1cccc(c1)N2C(=Cc3cc(sc3S2(=O)=O)S(=O)
    (=O)N)CN4CCOCC4    		 6-[N-(3-METHOXY-PHENYL)-3-(MORPHOLIN-4-YLMETHYL)-2H-THIENO[3,2-E]-1,2-THIAZINE-1,1,-DIOXIDE]-SULFONAMIDE;
    AL-6629;
    [2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE;
    2-(3-METHOXYPHENYL)-3-(4-MORPHOLINYL)-;
    1,1-DIOXIDE]
    28692 INM
    ZINC000100077413    		 1 C10 H15 N3 O5 S3 InChI=1S/C10H15N3O5S3/c1-
    18-4-2-3-13-6-8(11)7-5-9(
    20(12,14)15)19-10(7)21(13
    ,16)17/h5-6H,2-4,11H2,1H3
    ,(H2,12,14,15);
    JWGVKMKDRPFFRV-UHFFFAOYSA-N    		 COCCCN1C=C(c2cc(sc2S1(=O)=O)S(=O)(=O)N)N
    ; COCCC[N@]1C=C(c2cc(sc2S1(=O)=O)S(=O)(=
    O)N)N; COCCCN1C=C(N)c2cc(sc2[S]1(=O)=O)[
    S](N)(=O)=O; O=S(=O)(N)c2sc1c(C(=CN(S1(=
    O)=O)CCCOC)N)c2    		 4-AMINO-6-[N-(3-METHOXYLPROPYL)-2H-THIENO[3,2-E][1,2]THIAZINE 1,1-DIOXIDE]-SULFONAMIDE;
    AL-8520;
    [2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE;
    4-AMINO-3,4-DIHYDRO-2-(3-METHOXYPROPYL)-;
    1,1-DIOXIDE,(R)]
    28693 INN
    ZINC000003870891    		 16 C19 H37 N5 O5 InChI=1S/C19H37N5O5/c1-11
    (2)9-13(10-14(25)24-29)17
    (27)23-15(19(4,5)6)18(28)
    22-12(3)16(26)21-8-7-20/h
    11-13,15,29H,7-10,20H2,1-
    6H3,(H,21,26)(H,22,28)(H,
    23,27)(H,24,25)/t12-,13+,
    15+/m0/s1;
    LMIQCBIEAHJAMZ-GZBFAFLISA-N    		 O=C(NO)CC(C(=O)NC(C(=O)NC(C(=O)NCCN)C)C(
    C)(C)C)CC(C)C; CC(C)C[C@H](CC(=O)NO)C(=O
    )N[C@H](C(=O)NC(C)C(=O)NCCN)C(C)(C)C; CC
    (C)C[CH](CC(=O)NO)C(=O)N[CH](C(=O)N[CH](
    C)C(=O)NCCN)C(C)(C)C; CC(C)CC(CC(=O)NO)C
    (=O)NC(C(=O)NC(C)C(=O)NCCN)C(C)(C)C; CC(
    C)C[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N[C@@
    H](C)C(=O)NCCN)C(C)(C)C    		 N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide
    28694 INO 14 C6 H5 N O4 InChI=1S/C6H5NO4/c8-5-3-4
    (6(9)10)1-2-7(5)11/h1-3,8
    H,(H,9,10);
    OFOAWMIVKVXKCO-UHFFFAOYSA-N    		 OC(=O)c1cc[n+]([O-])c(O)c1; c1c[n+](c(cc
    1C(=O)O)O)[O-]; O=C(O)c1cc[n+]([O-])c(O)
    c1    		 2-HYDROXYISONICOTINIC ACID N-OXIDE
    28695 INP
    ZINC000084541645    		 1 C31 H43 N5 O6 InChI=1S/C31H43N5O6/c1-21
    (2)14-25(33-30(39)41-19-2
    3-8-6-5-7-9-23)16-36-17-2
    7(28(37)18-36)34-29(38)26
    (15-22(3)4)35-31(40)42-20
    -24-10-12-32-13-11-24/h5-
    13,21-22,25-27H,14-20H2,1
    -4H3,(H,33,39)(H,34,38)(H
    ,35,40)/t25-,26-,27+/m0/s
    1;
    YCGCXDDZHQMZQY-GMQQYTKMSA-N    		 O=C(OCc1ccncc1)NC(C(=O)NC3C(=O)CN(CC(NC(
    =O)OCc2ccccc2)CC(C)C)C3)CC(C)C; CC(C)C[C
    H](CN1C[CH](NC(=O)[CH](CC(C)C)NC(=O)OCc2
    ccncc2)C(=O)C1)NC(=O)OCc3ccccc3; CC(C)CC
    (CN1CC(C(=O)C1)NC(=O)C(CC(C)C)NC(=O)OCc2
    ccncc2)NC(=O)OCc3ccccc3; CC(C)C[C@@H](C[
    N@]1C[C@H](C(=O)C1)NC(=O)[C@H](CC(C)C)NC
    (=O)OCc2ccncc2)NC(=O)OCc3ccccc3; CC(C)C[
    C@@H](CN1C[C@@H](NC(=O)[C@H](CC(C)C)NC(=
    O)OCc2ccncc2)C(=O)C1)NC(=O)OCc3ccccc3    		 4-[[N-[(PHENYLMETHOXY)CARBONYL]-/NL/N-LEUCYL]AMINO]-1[(2S)-2-[[[4-(PYRIDINYLMETHOXY)CARBONYL]AMINO]-4-METHYLPENT/NYL]-3-PYRROLIDINONE/N;
    PYRROLIDINONE
    28696 INQ
    CHEMBL353861
    DB03262
    ZINC000012503368    		 1 C17 H19 N3 O6 S3 InChI=1S/C17H19N3O6S3/c18
    -28(22,23)16-9-12-8-14(11
    -19-4-6-26-7-5-19)20(29(2
    4,25)17(12)27-16)13-2-1-3
    -15(21)10-13/h1-3,8-10,21
    H,4-7,11H2,(H2,18,22,23);
    PZLYYZPXSSNGJS-UHFFFAOYSA-N    		 N[S](=O)(=O)c1sc2c(C=C(CN3CCOCC3)N(c4ccc
    c(O)c4)[S]2(=O)=O)c1; O=S(=O)(c1sc3c(c1)
    C=C(N(c2cccc(O)c2)S3(=O)=O)CN4CCOCC4)N;
    c1cc(cc(c1)O)N2C(=Cc3cc(sc3S2(=O)=O)S(=O
    )(=O)N)CN4CCOCC4    		 6-[N-(3-HYDROXY-PHENYL)-3-(MORPHOLIN-4-YLMETHYL)-2H-THIENO[3,2-E]-1,2-THIAZINE-1,1,-DIOXIDE]-SULFONAMIDE;
    AL-6619;
    [2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE;
    2-(3-HYDROXYPHENYL)-3-(4-MORPHOLINYL)-;
    1,1-DIOXIDE]
    28697 INR 5 C16 H10 N2 O5 S InChI=1S/C16H10N2O5S/c19-
    15-9-3-1-2-4-11(9)17-14(1
    5)13-10-7-8(24(21,22)23)5
    -6-12(10)18-16(13)20/h1-7
    ,17H,(H,18,20)(H,21,22,23
    )/b14-13-;
    IHBOEHLUIBMBMY-YPKPFQOOSA-N    		 O=S(=O)(O)c1cc\2c(cc1)NC(=O)C/2=C4\C(=O)
    c3ccccc3N4; c1ccc2c(c1)C(=O)C(=C3c4cc(cc
    c4NC3=O)S(=O)(=O)O)N2; O[S](=O)(=O)c1ccc
    2NC(=O)C(=C3Nc4ccccc4C3=O)c2c1; O[S](=O)
    (=O)c1ccc2NC(=O)\C(=C3/Nc4ccccc4C3=O)c2c
    1; c1ccc2c(c1)C(=O)/C(=C/3\c4cc(ccc4NC3=
    O)S(=O)(=O)O)/N2    		 2',3-DIOXO-1,1',2',3-TETRAHYDRO-2,3'-BIINDOLE-5'-SULFONIC ACID;
    INDIRUBIN-5-SULPHONATE
    28698 INS
    CHEMBL1222251
    DB13178
    ZINC000100018867    		 74 C6 H12 O6 InChI=1S/C6H12O6/c7-1-2(8
    )4(10)6(12)5(11)3(1)9/h1-
    12H/t1-,2-,3-,4+,5-,6-;
    CDAISMWEOUEBRE-GPIVLXJGSA-N    		 C1(C(C(C(C(C1O)O)O)O)O)O; OC1C(O)C(O)C(O
    )C(O)C1O; O[CH]1[CH](O)[CH](O)[CH](O)[CH
    ](O)[CH]1O; O[C@@H]1[C@H](O)[C@H](O)[C@@
    H](O)[C@H](O)[C@H]1O    		 1,2,3,4,5,6-HEXAHYDROXY-CYCLOHEXANE;
    MYO-INOSITOL
    28699 INT
    DB01891    		 0 C25 H33 N3 O5 InChI=1/C25H33N3O5/c1-17(
    2)22(24(31)27-21(15-29)14
    -19-10-6-4-7-11-19)28-23(
    30)18(3)26-25(32)33-16-20
    -12-8-5-9-13-20/h4-13,17-
    18,21-22,29H,14-16H2,1-3H
    3,(H,26,32)(H,27,31)(H,28
    ,30)/t18-,21-,22-/m0/s1/f
    /h26-28H;
    QLOIOASGERKBSU-HQECFMBBDR    		 CC(C)C(C(=O)NC(Cc1ccccc1)CO)NC(=O)C(C)NC
    (=O)OCc2ccccc2; O=C(NC(Cc1ccccc1)CO)C(NC
    (=O)C(NC(=O)OCc2ccccc2)C)C(C)C; CC(C)[C@
    H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N
    [C@H](CO)Cc2ccccc2; CC(C)[C@@H](C(=O)N[C
    @@H](Cc1ccccc1)CO)NC(=O)[C@H](C)NC(=O)OC
    c2ccccc2; CC(C)[CH](NC(=O)[CH](C)NC(=O)O
    Cc1ccccc1)C(=O)N[CH](CO)Cc2ccccc2    		 [[PHENYLMETHYLOXY-CARBONYL]-ALANINYL]-VALINYL-[PHENYL-1-HYDROXYPROP-2-YL]-AMINE;
    TL-3-093
    28700 INU
    DB02033
    ZINC000003815654    		 2 C27 H29 N O5 S InChI=1S/C27H29NO5S/c29-2
    6-22-13-6-1-2-7-14-23(22)
    33-27(30)25(26)24(18-15-1
    6-18)19-9-8-10-20(17-19)2
    8-34(31,32)21-11-4-3-5-12
    -21/h3-5,8-12,17-18,24,28
    -29H,1-2,6-7,13-16H2/t24-
    /m0/s1;
    GDRNWAKVNIROCG-DEOSSOPVSA-N    		 OC1=C([CH](C2CC2)c3cccc(N[S](=O)(=O)c4cc
    ccc4)c3)C(=O)OC5=C1CCCCCC5; OC1=C([C@@H]
    (C2CC2)c3cccc(N[S](=O)(=O)c4ccccc4)c3)C(
    =O)OC5=C1CCCCCC5; O=S(=O)(c1ccccc1)Nc2cc
    cc(c2)C(C3=C(O)C4=C(OC3=O)CCCCCC4)C5CC5;
    c1ccc(cc1)S(=O)(=O)Nc2cccc(c2)[C@H](C3C
    C3)C4=C(C5=C(CCCCCC5)OC4=O)O; c1ccc(cc1)
    S(=O)(=O)Nc2cccc(c2)C(C3CC3)C4=C(C5=C(CC
    CCCC5)OC4=O)O    		 N-(3-CYCLOPROPYL(5,6,7,8,9,10-HEXAHYDRO-2-OXO-2H-CYCLOOCTA[B]PYRAN-3-YL)METHYL)PHENYLBENZENSULFONAMIDE
    28701 INV
    DB02429    		 2 C14 H13 F N2 O3 S InChI=1S/C14H13FN2O3S/c15
    -12-5-1-10(2-6-12)9-17-14
    (18)11-3-7-13(8-4-11)21(1
    6,19)20/h1-8H,9H2,(H,17,1
    8)(H2,16,19,20);
    IXDVPACDZDRCTN-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2ccc(F)cc2
    ; Fc1ccc(cc1)CNC(=O)c2ccc(cc2)S(=O)(=O)N
    ; c1cc(ccc1CNC(=O)c2ccc(cc2)S(=O)(=O)N)F    		 4-(AMINOSULFONYL)-N-[(4-FLUOROPHENYL)METHYL]-BENZAMIDE
    28702 INW
    DB04180    		 2 C14 H12 F2 N2 O3 S InChI=1S/C14H12F2N2O3S/c1
    5-11-4-1-10(13(16)7-11)8-
    18-14(19)9-2-5-12(6-3-9)2
    2(17,20)21/h1-7H,8H2,(H,1
    8,19)(H2,17,20,21);
    NTDFJEKGSGSXME-UHFFFAOYSA-N    		 Fc1cc(F)ccc1CNC(=O)c2ccc(cc2)S(=O)(=O)N;
    c1cc(ccc1C(=O)NCc2ccc(cc2F)F)S(=O)(=O)N
    ; N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2ccc(F)c
    c2F    		 4-(AMINOSULFONYL)-N-[(2,4-DIFLUOROPHENYL)METHYL]-BENZAMIDE
    28703 INX
    CHEMBL175198
    DB04525
    ZINC000003965850    		 1 C30 H37 N3 O10 InChI=1S/C30H37N3O10/c1-2
    -3-7-14-31-28(39)22(17-20
    -10-11-24(43-18-27(37)38)
    21(15-20)30(41)42)33-29(4
    0)23(16-19-8-5-4-6-9-19)3
    2-25(34)12-13-26(35)36/h4
    -6,8-11,15,22-23H,2-3,7,1
    2-14,16-18H2,1H3,(H,31,39
    )(H,32,34)(H,33,40)(H,35,
    36)(H,37,38)(H,41,42)/t22
    -,23-/m0/s1;
    PUAJYWYRZTYQKS-GOTSBHOMSA-N    		 CCCCCNC(=O)[C@H](Cc1ccc(c(c1)C(=O)O)OCC(
    =O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCC(=O)
    O; O=C(O)CCC(=O)NC(C(=O)NC(C(=O)NCCCCC)C
    c1ccc(OCC(=O)O)c(c1)C(=O)O)Cc2ccccc2; CC
    CCCNC(=O)C(Cc1ccc(c(c1)C(=O)O)OCC(=O)O)N
    C(=O)C(Cc2ccccc2)NC(=O)CCC(=O)O; CCCCCNC
    (=O)[CH](Cc1ccc(OCC(O)=O)c(c1)C(O)=O)NC(
    =O)[CH](Cc2ccccc2)NC(=O)CCC(O)=O; CCCCCN
    C(=O)[C@H](Cc1ccc(OCC(O)=O)c(c1)C(O)=O)N
    C(=O)[C@H](Cc2ccccc2)NC(=O)CCC(O)=O    		 2-(CARBOXYMETHOXY)-5-[(2S)-2-({(2S)-2-[(3-CARBOXYPROPANOYL)AMINO] -3-PHENYLPROPANOYL}AMINO)-3-OXO-3-(PENTYLAMINO)PROPYL]BENZOIC ACID
    28704 INY
    CHEMBL147792
    DB02946    		 0 C15 H18 Cl3 N O InChI=1/C15H18Cl3NO/c1-4-
    14(10(3)15(14,17)18)13(20
    )19-9(2)11-5-7-12(16)8-6-
    11/h5-10H,4H2,1-3H3,(H,19
    ,20)/t9-,10-,14+/m1/s1/f/
    h19H;
    RXDMAYSSBPYBFW-BKNKQNNZDK    		 CC[C@]1([C@@H](C)C1(Cl)Cl)C(=O)N[C@H](C)
    c2ccc(Cl)cc2; CC[C]1([CH](C)C1(Cl)Cl)C(=
    O)N[CH](C)c2ccc(Cl)cc2; CC[C@]1([C@H](C1
    (Cl)Cl)C)C(=O)N[C@H](C)c2ccc(cc2)Cl; CCC
    1(C(C1(Cl)Cl)C)C(=O)NC(C)c2ccc(cc2)Cl; O
    =C(NC(c1ccc(Cl)cc1)C)C2(CC)C(C)C2(Cl)Cl    		 CARPROPAMIDE
    28705 INZ
    DB02436
    ZINC000003874712    		 1 C27 H33 N3 O9 InChI=1S/C27H33N3O9/c1-2-
    3-7-14-28-23(31)20(15-18-
    10-12-19(13-11-18)39-22(2
    5(34)35)26(36)37)29-27(38
    )30-21(24(32)33)16-17-8-5
    -4-6-9-17/h4-6,8-13,20-22
    H,2-3,7,14-16H2,1H3,(H,28
    ,31)(H,32,33)(H,34,35)(H,
    36,37)(H2,29,30,38)/t20-,
    21-/m0/s1;
    BKONADSQADEJJP-SFTDATJTSA-N    		 CCCCCNC(=O)[C@H](Cc1ccc(OC(C(O)=O)C(O)=O
    )cc1)NC(=O)N[C@@H](Cc2ccccc2)C(O)=O; CCC
    CCNC(=O)C(Cc1ccc(cc1)OC(C(=O)O)C(=O)O)NC
    (=O)NC(Cc2ccccc2)C(=O)O; O=C(O)C(NC(=O)N
    C(C(=O)NCCCCC)Cc1ccc(OC(C(=O)O)C(=O)O)cc
    1)Cc2ccccc2; CCCCCNC(=O)[C@H](Cc1ccc(cc1
    )OC(C(=O)O)C(=O)O)NC(=O)N[C@@H](Cc2ccccc
    2)C(=O)O; CCCCCNC(=O)[CH](Cc1ccc(OC(C(O)
    =O)C(O)=O)cc1)NC(=O)N[CH](Cc2ccccc2)C(O)
    =O    		 2-{4-[(2S)-2-[({[(1S)-1-CARBOXY-2-PHENYLETHYL]AMINO}CARBONYL)AMINO]-3-OXO-3-(PENTYLAMINO)PROPYL]PHENOXY}MALONIC ACID
    28706 IO0 3 C14 H23 N3 O6 S InChI=1S/C14H23N3O6S/c1-7
    (2)11(14(22)23)17-12(19)9
    (6-24)16-10(18)5-3-4-8(15
    )13(20)21/h6-9,11H,3-5,15
    H2,1-2H3,(H,16,18)(H,17,1
    9)(H,20,21)(H,22,23)/t8-,
    9-,11+/m0/s1;
    NKCVUNAEQXDNRK-ATZCPNFKSA-N    		 CC(C)[C@@H](NC(=O)[C@@H](NC(=O)CCC[C@H](
    N)C(O)=O)C=S)C(O)=O; CC(C)C(C(=O)O)NC(=O
    )C(C=S)NC(=O)CCCC(C(=O)O)N; CC(C)[CH](NC
    (=O)[CH](NC(=O)CCC[CH](N)C(O)=O)C=S)C(O)
    =O; CC(C)[C@H](C(=O)O)NC(=O)[C@H](C=S)NC
    (=O)CCC[C@@H](C(=O)O)N    		 (2S)-2-azanyl-6-[[(2R)-1-[[(2R)-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-3-sulfanylidene-propan-2-yl]amino]-6-oxidanylidene-hexanoic acid;
    ACdV thioaldehyde
    28707 IO2
    ZINC000000081145    		 1 C15 H14 O3 InChI=1S/C15H14O3/c16-15(
    17)10-12-6-8-14(9-7-12)18
    -11-13-4-2-1-3-5-13/h1-9H
    ,10-11H2,(H,16,17);
    XJHGAJLIKDAOPE-UHFFFAOYSA-N    		 OC(=O)Cc1ccc(OCc2ccccc2)cc1; c1ccc(cc1)C
    Oc2ccc(cc2)CC(=O)O    		 2-(4-phenylmethoxyphenyl)ethanoic acid
    28708 IO3
    ZINC000003875659    		 8 C11 H11 I3 O3 InChI=1S/C11H11I3O3/c1-2-
    5(11(16)17)3-6-7(12)4-8(1
    3)10(15)9(6)14/h4-5,15H,2
    -3H2,1H3,(H,16,17)/t5-/m0
    /s1;
    GOIQOQCNFWYSTQ-YFKPBYRVSA-N    		 CC[C@@H](Cc1c(I)cc(I)c(O)c1I)C(O)=O; CC[
    C@@H](Cc1c(cc(c(c1I)O)I)I)C(=O)O; CC[CH]
    (Cc1c(I)cc(I)c(O)c1I)C(O)=O; CCC(Cc1c(cc
    (c(c1I)O)I)I)C(=O)O; Ic1c(c(I)c(O)c(I)c1
    )CC(C(=O)O)CC    		 IOPHENOXIC ACID
    28709 IO4 4 C19 H13 Cl N4 O InChI=1S/C19H13ClN4O/c20-
    18-10-15(8-9-21-18)22-19(
    25)14-6-7-16-11-17(23-24(
    16)12-14)13-4-2-1-3-5-13/
    h1-12H,(H,21,22,25);
    DPLIZFKHTDLAGO-UHFFFAOYSA-N    		 Clc1nccc(c1)NC(=O)c1cn2nc(cc2cc1)c1ccccc
    1; Clc1cc(NC(=O)c2ccc3cc(nn3c2)c4ccccc4)
    ccn1; c1ccc(cc1)c2cc3ccc(cn3n2)C(=O)Nc4c
    cnc(c4)Cl    		 (8S)-N-(2-chloropyridin-4-yl)-2-phenylpyrazolo[1,5-a]pyridine-6-carboxamide
    28710 IO5 0 C24 H28 N6 O2 S InChI=1S/C24H28N6O2S/c1-2
    -18-19(15-25)23(30-10-6-9
    -29(11-12-30)13-14-31)28-
    24(20(18)16-26)33-21(22(2
    7)32)17-7-4-3-5-8-17/h3-5
    ,7-8,21,31H,2,6,9-14H2,1H
    3,(H2,27,32)/t21-/m0/s1;
    IHXXDZHXEBKTKE-NRFANRHFSA-N    		 CCc1c(c(nc(c1C#N)S[C@@H](c2ccccc2)C(=O)N
    )N3CCCN(CC3)CCO)C#N; NC(=O)C(Sc1nc(N2CCC
    N(CCO)CC2)c(C#N)c(CC)c1C#N)c1ccccc1; CCc
    1c(C#N)c(S[CH](C(N)=O)c2ccccc2)nc(N3CCCN
    (CCO)CC3)c1C#N; CCc1c(C#N)c(S[C@H](C(N)=
    O)c2ccccc2)nc(N3CCCN(CCO)CC3)c1C#N; CCc1
    c(c(nc(c1C#N)SC(c2ccccc2)C(=O)N)N3CCCN(C
    C3)CCO)C#N    		 (2S)-2-({3,5-dicyano-4-ethyl-6-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridin-2-yl}sulfanyl)-2-phenylacetamide
    28711 IO6 4 C12 H16 N2 O5 S2 InChI=1S/C12H16N2O5S2/c1-
    2-3-4-7-14-12(15)10-6-5-9
    (20(13,16)17)8-11(10)21(1
    4,18)19/h5-6,8H,2-4,7H2,1
    H3,(H2,13,16,17);
    QOTXJOQNXMTXOU-UHFFFAOYSA-N    		 CCCCCN1C(=O)c2ccc(cc2S1(=O)=O)S(=O)(=O)N
    ; CCCCCN1C(=O)c2ccc(cc2[S]1(=O)=O)[S](N)
    (=O)=O    		 1,1,3-tris(oxidanylidene)-2-pentyl-1,2-benzothiazole-6-sulfonamide
    28712 IO7 4 C14 H16 F2 N6 O2 InChI=1S/C14H16F2N6O2/c1-
    20-12(9(7-17-20)14(24)21-
    4-2-5-21)13(23)18-11-3-6-
    22(19-11)8-10(15)16/h3,6-
    7,10H,2,4-5,8H2,1H3,(H,18
    ,19,23);
    OVCHQOHIOZNBKD-UHFFFAOYSA-N    		 Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3ccn(CC(F)F)
    n3; Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3ccn(n
    3)CC(F)F; O=C(c1cnn(C)c1C(=O)Nc1ccn(CC(F
    )F)n1)N1CCC1    		 4-(azetidine-1-carbonyl)-N-[1-(2,2-difluoroethyl)-1H-pyrazol-3-yl]-1-methyl-1H-pyrazole-5-carboxamide
    28713 IO8 0 C15 H14 N4 O3 InChI=1S/C15H14N4O3/c16-6
    -13-18-12(15(22)19(13)8-1
    4(20)21)5-9-7-17-11-4-2-1
    -3-10(9)11/h1-5,7,17H,6,8
    ,16H2,(H,20,21)/b12-5-;
    LTDNFCXBDXPOFY-XGICHPGQSA-N    		 c1ccc2c(c1)c(c[nH]2)/C=C\3/C(=O)N(C(=N3)
    CN)CC(=O)O; NCC1=NC(=Cc2c[nH]c3ccccc23)C
    (=O)N1CC(O)=O; c1ccc2c(c1)c(c[nH]2)C=C3C
    (=O)N(C(=N3)CN)CC(=O)O; NCC1=NC(=C\c2c[n
    H]c3ccccc23)/C(=O)N1CC(O)=O    		 2-[2-(aminomethyl)-4-(1H-indol-3-ylmethyl)-5-oxidanylidene-4H-imidazol-1-yl]ethanoic acid;
    CHROMOPHORE (GLY-TRP-GLY)
    28714 IO9
    ZINC000001532865    		 4 C5 H6 O6 InChI=1S/C5H6O6/c6-2(4(8)
    9)1-3(7)5(10)11/h2,6H,1H2
    ,(H,8,9)(H,10,11)/t2-/m1/
    s1;
    WXSKVKPSMAHCSG-UWTATZPHSA-N    		 O[C@H](CC(=O)C(O)=O)C(O)=O; C(C(C(=O)O)O
    )C(=O)C(=O)O; O[CH](CC(=O)C(O)=O)C(O)=O;
    C([C@H](C(=O)O)O)C(=O)C(=O)O    		 (2~{R})-2-oxidanyl-4-oxidanylidene-pentanedioic acid
    28715 IOA
    DB03039    		 1 C14 H12 F2 N2 O3 S InChI=1S/C14H12F2N2O3S/c1
    5-11-3-6-13(16)10(7-11)8-
    18-14(19)9-1-4-12(5-2-9)2
    2(17,20)21/h1-7H,8H2,(H,1
    8,19)(H2,17,20,21);
    KEGUALXMKQVDIO-UHFFFAOYSA-N    		 Fc1ccc(F)cc1CNC(=O)c2ccc(cc2)S(=O)(=O)N;
    c1cc(ccc1C(=O)NCc2cc(ccc2F)F)S(=O)(=O)N
    ; N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2cc(F)cc
    c2F    		 4-(AMINOSULFONYL)-N-[(2,5-DIFLUOROPHENYL)METHYL]-BENZAMIDE
    28716 IOB
    DB03339
    ZINC000000406922    		 2 C7 H7 I O InChI=1S/C7H7IO/c8-7-3-1-
    2-6(4-7)5-9/h1-4,9H,5H2;
    QGCCNWSXJHGUNL-UHFFFAOYSA-N    		 Ic1cc(ccc1)CO; OCc1cccc(I)c1; c1cc(cc(c1
    )I)CO    		 3-IODO-BENZYL ALCOHOL
    28717 IOC
    CHEMBL66907
    DB04549
    ZINC000003581208    		 2 C14 H11 F3 N2 O3 S InChI=1S/C14H11F3N2O3S/c1
    5-11-6-3-9(12(16)13(11)17
    )7-19-14(20)8-1-4-10(5-2-
    8)23(18,21)22/h1-6H,7H2,(
    H,19,20)(H2,18,21,22);
    AANTYZRUJFNZFI-UHFFFAOYSA-N    		 c1cc(ccc1C(=O)NCc2ccc(c(c2F)F)F)S(=O)(=O
    )N; N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2ccc(F
    )c(F)c2F; Fc1ccc(c(F)c1F)CNC(=O)c2ccc(cc
    2)S(=O)(=O)N    		 4-(AMINOSULFONYL)-N-[(2,3,4-TRIFLUOROPHENYL)METHYL]-BENZAMIDE
    28718 IOD
    DB12754    		 81 I InChI=1S/HI/h1H/p-1;
    XMBWDFGMSWQBCA-UHFFFAOYSA-M    		 [I-] IODIDE ION
    28719 IOE
    DB02221    		 1 C14 H11 F3 N2 O3 S InChI=1S/C14H11F3N2O3S/c1
    5-9-5-12(16)11(13(17)6-9)
    7-19-14(20)8-1-3-10(4-2-8
    )23(18,21)22/h1-6H,7H2,(H
    ,19,20)(H2,18,21,22);
    DVTYOTODFLDHRL-UHFFFAOYSA-N    		 c1cc(ccc1C(=O)NCc2c(cc(cc2F)F)F)S(=O)(=O
    )N; N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2c(F)c
    c(F)cc2F; Fc1cc(F)cc(F)c1CNC(=O)c2ccc(cc
    2)S(=O)(=O)N    		 4-(AMINOSULFONYL)-N-[(2,4,6-TRIFLUOROPHENYL)METHYL]-BENZAMIDE
    28720 IOF
    DB02861
    ZINC000003581205    		 2 C14 H11 F3 N2 O3 S InChI=1S/C14H11F3N2O3S/c1
    5-11-5-8(6-12(16)13(11)17
    )7-19-14(20)9-1-3-10(4-2-
    9)23(18,21)22/h1-6H,7H2,(
    H,19,20)(H2,18,21,22);
    DEHMSTGBNAXEGX-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2cc(F)c(F)
    c(F)c2; c1cc(ccc1C(=O)NCc2cc(c(c(c2)F)F)
    F)S(=O)(=O)N; Fc1cc(cc(F)c1F)CNC(=O)c2cc
    c(cc2)S(=O)(=O)N    		 4-(AMINOSULFONYL)-N-[(3,4,5-TRIFLUOROPHENYL)METHYL]-BENZAMIDE
    28721 IOG
    CHEMBL241303
    ZINC000016052186    		 1 C33 H39 N3 O3 InChI=1S/C33H39N3O3/c1-24
    (10-11-25-12-14-27(37)15-
    13-25)34-32(38)23-30-29-1
    7-16-28(39-21-20-36-18-6-
    3-7-19-36)22-31(29)35-33(
    30)26-8-4-2-5-9-26/h2,4-5
    ,8-9,12-17,22,24,35,37H,3
    ,6-7,10-11,18-21,23H2,1H3
    ,(H,34,38)/t24-/m1/s1;
    FACGWONUFWMXPN-XMMPIXPASA-N    		 C[C@H](CCc1ccc(cc1)O)NC(=O)Cc2c3ccc(cc3[
    nH]c2c4ccccc4)OCCN5CCCCC5; O=C(NC(C)CCc1
    ccc(O)cc1)Cc5c3ccc(OCCN2CCCCC2)cc3nc5c4c
    cccc4; C[C@H](CCc1ccc(O)cc1)NC(=O)Cc2c([
    nH]c3cc(OCCN4CCCCC4)ccc23)c5ccccc5; CC(C
    Cc1ccc(cc1)O)NC(=O)Cc2c3ccc(cc3[nH]c2c4c
    cccc4)OCCN5CCCCC5; C[CH](CCc1ccc(O)cc1)N
    C(=O)Cc2c([nH]c3cc(OCCN4CCCCC4)ccc23)c5c
    cccc5    		 N-[(1R)-3-(4-HYDROXYPHENYL)-1-METHYLPROPYL]-2-[2-PHENYL-6-(2-PIPERIDIN-1-YLETHOXY)-1H-INDOL-3-YL]ACETAMIDE
    28722 IOH
    CHEMBL582
    DB02325    		 0 C3 H8 O InChI=1S/C3H8O/c1-3(2)4/h
    3-4H,1-2H3;
    KFZMGEQAYNKOFK-UHFFFAOYSA-N    		 OC(C)C; CC(C)O 2-PROPANOL, ISOPROPANOL
    28723 IOI 4 C23 H24 F N7 O3 InChI=1S/C23H24FN7O3/c1-4
    -29(2)22(33)17-13-25-30(3
    )20(17)21(32)27-19-8-10-3
    1-14-18(26-23(31)28-19)15
    -6-5-7-16(12-15)34-11-9-2
    4/h5-8,10,12-14H,4,9,11H2
    ,1-3H3,(H,26,27,28,32);
    JLXJSPCIVMCQRR-UHFFFAOYSA-N    		 CCN(C)C(=O)c1cnn(C)c1C(=O)Nc2ccn3cc(nc3n
    2)c4cccc(OCCF)c4; O=C(c1cnn(C)c1C(=O)Nc1
    ccn2cc(nc2n1)c1cccc(OCCF)c1)N(C)CC; CCN(
    C)C(=O)c1cnn(c1C(=O)Nc2ccn3cc(nc3n2)c4cc
    cc(c4)OCCF)C    		 N~4~-ethyl-N~5~-{(4S)-2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl}-N~4~,1-dimethyl-1H-pyrazole-4,5-dicarboxamide
    28724 IOK
    CHEMBL391910
    DB07991
    ZINC000016052185    		 2 C26 H26 N2 O2 InChI=1S/C26H26N2O2/c1-18
    (11-12-19-13-15-21(29)16-
    14-19)27-25(30)17-23-22-9
    -5-6-10-24(22)28-26(23)20
    -7-3-2-4-8-20/h2-10,13-16
    ,18,28-29H,11-12,17H2,1H3
    ,(H,27,30)/t18-/m1/s1;
    APLJSSOXDWUNGV-GOSISDBHSA-N    		 C[CH](CCc1ccc(O)cc1)NC(=O)Cc2c([nH]c3ccc
    cc23)c4ccccc4; O=C(NC(C)CCc1ccc(O)cc1)Cc
    3c2ccccc2nc3c4ccccc4; C[C@H](CCc1ccc(O)c
    c1)NC(=O)Cc2c([nH]c3ccccc23)c4ccccc4; CC
    (CCc1ccc(cc1)O)NC(=O)Cc2c3ccccc3[nH]c2c4
    ccccc4; C[C@H](CCc1ccc(cc1)O)NC(=O)Cc2c3
    ccccc3[nH]c2c4ccccc4    		 N-[(1R)-3-(4-HYDROXYPHENYL)-1-METHYLPROPYL]-2-(2-PHENYL-1H-INDOL-3-YL)ACETAMIDE
    28725 IOL
    CHEMBL56475
    DB03002
    ZINC000000391103    		 12 C6 H5 I O InChI=1S/C6H5IO/c7-5-1-3-
    6(8)4-2-5/h1-4,8H;
    VSMDINRNYYEDRN-UHFFFAOYSA-N    		 Ic1ccc(O)cc1; Oc1ccc(I)cc1; c1cc(ccc1O)I 4-IODOPHENOL
    28726 IOM
    DB02490
    ZINC000019329420    		 3 C4 H11 N3 O2 InChI=1S/C4H11N3O2/c1-7(4
    (5)6)2-3(8)9/h4H,2,5-6H2,
    1H3,(H,8,9);
    YNHURFGTTODJOO-UHFFFAOYSA-N    		 O=C(O)CN(C)C(N)N; CN(CC(=O)O)C(N)N; CN(C
    C(O)=O)C(N)N    		 (DIAMINOMETHYL-METHYL-AMINO)-ACETIC ACID
    28727 ION 0 C15 H24 InChI=1S/C15H24/c1-11(2)1
    3-8-9-14-7-5-6-12(3)15(14
    ,4)10-13/h9,12-13H,1,5-8,
    10H2,2-4H3/t12-,13-,15+/m
    0/s1;
    YONHOSLUBQJXPR-KCQAQPDRSA-N    		 C[CH]1CCCC2=CC[CH](C[C]12C)C(C)=C; C[C@H
    ]1CCCC2=CC[C@@H](C[C@]12C)C(=C)C; C[C@H]
    1CCCC2=CC[C@@H](C[C@]12C)C(C)=C; CC1CCCC
    2=CCC(CC12C)C(=C)C; C2=C1CCCC(C)C1(CC(\C
    (=C)C)C2)C    		 ARISTOLOCHENE;
    6-ISOPROPENYL-4,4A-DIMETHYL-1,2,3,4,4A,5,6,7-OCTAHYDRO-NAPHTHALENE
    28728 IOO 2 C17 H19 F2 N5 O8 P InChI=1S/C17H18F2N5O8P/c1
    8-8-2-1-7(3-9(8)19)4-23-6
    -24(14-11(23)15(27)22-17(
    20)21-14)16-13(26)12(25)1
    0(32-16)5-31-33(28,29)30/
    h1-3,6,10,12-13,16,25-26H
    ,4-5H2,(H4-,20,21,22,27,2
    8,29,30)/p+1/t10-,12-,13-
    ,16-/m1/s1;
    BIHPVAUGYOUOAQ-XNIJJKJLSA-O    		 c1cc(c(cc1C[n+]2cn(c3c2C(=O)NC(=N3)N)[C@
    H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)
    O)F)F; NC1=Nc2n(c[n+](Cc3ccc(F)c(F)c3)c2
    C(=O)N1)[CH]4O[CH](CO[P](O)(O)=O)[CH](O)
    [CH]4O; c1cc(c(cc1C[n+]2cn(c3c2C(=O)NC(=
    N3)N)C4C(C(C(O4)COP(=O)(O)O)O)O)F)F; NC1
    =Nc2n(c[n+](Cc3ccc(F)c(F)c3)c2C(=O)N1)[C
    @@H]4O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]
    4O    		 N7-(3,4-difluorobenzyl) guanosine 5'-monophosphate;
    [(2R,3S,4R,5R)-5-[2-azanyl-7-[[3,4-bis(fluoranyl)phenyl]methyl]-6-oxidanylidene-1H-purin-7-ium-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
    28729 IOP
    CHEMBL207225
    DB02758
    ZINC000000007700    		 19 C11 H11 N O2 InChI=1S/C11H11NO2/c13-11
    (14)6-5-8-7-12-10-4-2-1-3
    -9(8)10/h1-4,7,12H,5-6H2,
    (H,13,14);
    GOLXRNDWAUTYKT-UHFFFAOYSA-N    		 O=C(O)CCc2c1ccccc1nc2; c1ccc2c(c1)c(c[nH
    ]2)CCC(=O)O; OC(=O)CCc1c[nH]c2ccccc12    		 INDOLYLPROPIONIC ACID
    28730 IOQ
    CHEMBL1908059
    ZINC000004261850    		 1 C20 H10 Cl2 O5 InChI=1S/C20H10Cl2O5/c21-
    13-5-11-17(7-15(13)23)26-
    18-8-16(24)14(22)6-12(18)
    20(11)10-4-2-1-3-9(10)19(
    25)27-20/h1-8,23-24H;
    VFNKZQNIXUFLBC-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)OC23c4cc(c(cc4Oc5c3cc(c(
    c5)O)Cl)O)Cl; Oc1cc2Oc3cc(O)c(Cl)cc3[C@@
    ]4(OC(=O)c5ccccc45)c2cc1Cl; Oc1cc2Oc3cc(
    O)c(Cl)cc3[C]4(OC(=O)c5ccccc45)c2cc1Cl    		 2',7'-bis(chloranyl)-3',6'-bis(oxidanyl)spiro[2-benzofuran-3,9'-xanthene]-1-one;
    2',7'-Dichlorofluorescein
    28731 IOR
    ZINC000014592707    		 1 C9 H16 N4 O3 InChI=1S/C9H16N4O3/c1-5-7
    (14)13-9(12-5)11-4-2-3-6(
    10)8(15)16/h5-6H,2-4,10H2
    ,1H3,(H,15,16)(H2,11,12,1
    3,14)/t5-,6+/m1/s1;
    KGQMQNPFMOBJCY-RITPCOANSA-N    		 CC1C(=O)N=C(N1)NCCCC(C(=O)O)N; C[C@H]1NC
    (=NC1=O)NCCC[C@H](N)C(O)=O; C[CH]1NC(=NC
    1=O)NCCC[CH](N)C(O)=O; C[C@@H]1C(=O)N=C(
    N1)NCCC[C@@H](C(=O)O)N; O=C1N=C(NCCCC(C(
    =O)O)N)NC1C    		 N~5~-[(5R)-5-methyl-4-oxo-4,5-dihydro-1H-imidazol-2-yl]-L-ornithine
    28732 IOS
    CHEMBL1233636
    DB07992
    ZINC000001997119    		 8 C8 H7 N O4 S InChI=1S/C8H7NO4S/c10-14(
    11,12)13-8-5-9-7-4-2-1-3-
    6(7)8/h1-5,9H,(H,10,11,12
    );
    BXFFHSIDQOFMLE-UHFFFAOYSA-N    		 O=S(=O)(O)Oc2c1ccccc1nc2; c1ccc2c(c1)c(c
    [nH]2)OS(=O)(=O)O; O[S](=O)(=O)Oc1c[nH]c
    2ccccc12    		 3-SULFOOXY-1H-INDOLE
    28733 IOT
    ZINC000015682440    		 2 C18 H28 N9 O10 P InChI=1S/C18H28N9O10P/c19
    -14-11-15(25-6-24-14)27(7
    -26-11)16-13(30)12(29)9(3
    6-16)5-35-38(33,34)37-10(
    28)4-23-8(17(31)32)2-1-3-
    22-18(20)21/h6-9,12-13,16
    ,23,29-30H,1-5H2,(H,31,32
    )(H,33,34)(H2,19,24,25)(H
    4,20,21,22)/t8-,9+,12+,13
    +,16+/m0/s1;
    PLEMKERVZBXYMR-CWPZRQPOSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CO[P@@](=O)(O)OC(=O)CN[C@@H](CCCN
    C(=N)N)C(=O)O)O)O)N; NC(=N)NCCC[CH](NCC(
    =O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O
    )n2cnc3c(N)ncnc23)C(O)=O; O=C(O)C(NCC(=O
    )OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3
    O)CCCNC(=[N@H])N; c1nc(c2c(n1)n(cn2)C3C(
    C(C(O3)COP(=O)(O)OC(=O)CNC(CCCNC(=N)N)C(
    =O)O)O)O)N; NC(=N)NCCC[C@H](NCC(=O)O[P@@
    ](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)
    n2cnc3c(N)ncnc23)C(O)=O    		 ARGININE-N-METHYLCARBONYL PHOSPHORIC ACID 5'-ADENOSINE ESTER
    28734 IOU
    CHEMBL3962629    		 4 C17 H24 N8 InChI=1S/C17H24N8/c1-11-7
    -8-24(10-11)17-20-15(23(4
    )22-17)6-5-14-19-16-13(3)
    18-9-12(2)25(16)21-14/h9,
    11H,5-8,10H2,1-4H3;
    ODLMWWMAGVZRPO-UHFFFAOYSA-N    		 C[C@H]1CCN(C1)c2nn(C)c(CCc3nn4c(C)cnc(C)
    c4n3)n2; C[CH]1CCN(C1)c2nn(C)c(CCc3nn4c(
    C)cnc(C)c4n3)n2; Cc1cnc(c2n1nc(n2)CCc3nc
    (nn3C)N4CCC(C4)C)C; Cc1cnc(c2n1nc(n2)CCc
    3nc(nn3C)N4CC[C@@H](C4)C)C; Cn1nc(nc1CCc
    1nc2c(C)ncc(C)n2n1)N1CC(C)CC1    		 (4S)-5,8-dimethyl-2-(2-{1-methyl-3-[(3S)-3-methylpyrrolidin-1-yl]-1H-1,2,4-triazol-5-yl}ethyl)[1,2,4]triazolo[1,5-a]pyrazine
    28735 IOV
    ZINC000002095828    		 2 C17 H22 N2 O6 S InChI=1S/C17H22N2O6S/c1-3
    -25-17(24)11-8(2)12(13(18
    )20)26-15(11)19-14(21)9-6
    -4-5-7-10(9)16(22)23/h9-1
    0H,3-7H2,1-2H3,(H2,18,20)
    (H,19,21)(H,22,23)/t9-,10
    +/m0/s1;
    AGKODQIAZDTMGB-VHSXEESVSA-N    		 CCOC(=O)c1c(c(sc1NC(=O)C2CCCCC2C(=O)O)C(
    =O)N)C; CCOC(=O)c1c(c(sc1NC(=O)[C@H]2CCC
    C[C@H]2C(=O)O)C(=O)N)C; O=C(Nc1sc(c(C)c1
    C(=O)OCC)C(N)=O)C1CCCCC1C(=O)O; CCOC(=O)
    c1c(C)c(sc1NC(=O)[C@H]2CCCC[C@H]2C(O)=O)
    C(N)=O; CCOC(=O)c1c(C)c(sc1NC(=O)[CH]2CC
    CC[CH]2C(O)=O)C(N)=O    		 (1R,2S)-2-{[5-carbamoyl-3-(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl}cyclohexane-1-carboxylic acid
    28736 IOW
    ZINC000001529880    		 1 C6 H8 O6 InChI=1S/C6H8O6/c1-6(12,5
    (10)11)2-3(7)4(8)9/h12H,2
    H2,1H3,(H,8,9)(H,10,11)/t
    6-/m0/s1;
    YRWAMSXHYBBHFL-LURJTMIESA-N    		 C[C@](O)(CC(=O)C(O)=O)C(O)=O; CC(CC(=O)C
    (=O)O)(C(=O)O)O; C[C](O)(CC(=O)C(O)=O)C(
    O)=O; C[C@](CC(=O)C(=O)O)(C(=O)O)O    		 (2~{S})-2-methyl-2-oxidanyl-4-oxidanylidene-pentanedioic acid
    28737 IOX
    CHEMBL1171433
    DB03297    		 0 C7 H8 O3 S InChI=1S/C7H8O3S/c8-11(9,
    10)6-7-4-2-1-3-5-7/h1-5H,
    6H2,(H,8,9,10);
    NIXKBAZVOQAHGC-UHFFFAOYSA-N    		 c1ccc(cc1)CS(=O)(=O)O; O=S(=O)(O)Cc1cccc
    c1; O[S](=O)(=O)Cc1ccccc1    		 phenylmethanesulfonic acid
    28738 IOY
    CHEMBL1233638
    DB04713
    ZINC000003679925    		 1 C9 H10 I N O2 InChI=1S/C9H10INO2/c10-7-
    3-1-6(2-4-7)5-8(11)9(12)1
    3/h1-4,8H,5,11H2,(H,12,13
    )/t8-/m1/s1;
    PZNQZSRPDOEBMS-MRVPVSSYSA-N    		 N[CH](Cc1ccc(I)cc1)C(O)=O; N[C@H](Cc1ccc
    (I)cc1)C(O)=O; c1cc(ccc1CC(C(=O)O)N)I; c
    1cc(ccc1C[C@H](C(=O)O)N)I; Ic1ccc(cc1)CC
    (C(=O)O)N    		 P-IODO-D-PHENYLALANINE;
    4-IODOPHENYLALANINE
    28739 IOZ
    CHEMBL3931252    		 4 C16 H22 N8 InChI=1S/C16H22N8/c1-11-1
    0-17-12(2)15-18-13(21-24(
    11)15)6-7-14-19-16(22(3)2
    0-14)23-8-4-5-9-23/h10H,4
    -9H2,1-3H3;
    MFSAVONGMFLUNG-UHFFFAOYSA-N    		 Cc1cnc(c2n1nc(n2)CCc3nc(n(n3)C)N4CCCC4)C
    ; Cn1nc(CCc2nn3c(C)cnc(C)c3n2)nc1N4CCCC4
    ; Cn1nc(CCc2nc3c(C)ncc(C)n3n2)nc1N1CCCC1    		 (4S)-5,8-dimethyl-2-{2-[1-methyl-5-(pyrrolidin-1-yl)-1H-1,2,4-triazol-3-yl]ethyl}[1,2,4]triazolo[1,5-a]pyrazine
    28740 IP0
    CHEMBL30018
    ZINC000001680692    		 1 C9 H12 O InChI=1S/C9H12O/c1-7(2)8-
    5-3-4-6-9(8)10/h3-7,10H,1
    -2H3;
    CRBJBYGJVIBWIY-UHFFFAOYSA-N    		 Oc1ccccc1C(C)C; CC(C)c1ccccc1O 2-(1-methylethyl)phenol
    28741 IP1
    DB03550
    ZINC000004096831    		 6 C14 H21 N3 O6 S InChI=1S/C14H21N3O6S/c1-1
    4(2)9(13(22)23)17-10(19)8
    (11(17)24-14)16-7(18)5-3-
    4-6(15)12(20)21/h6,8-9,11
    H,3-5,15H2,1-2H3,(H,16,18
    )(H,20,21)(H,22,23)/t6-,8
    +,9-,11+/m0/s1;
    MIFYHUACUWQUKT-GTQWGBSQSA-N    		 CC1(C)S[C@@H]2[C@H](NC(=O)CCC[C@H](N)C(O
    )=O)C(=O)N2[C@H]1C(O)=O; O=C(O)C1N2C(=O)
    C(NC(=O)CCCC(C(=O)O)N)C2SC1(C)C; CC1(C)S
    [CH]2[CH](NC(=O)CCC[CH](N)C(O)=O)C(=O)N2
    [CH]1C(O)=O; CC1(C(N2C(S1)C(C2=O)NC(=O)C
    CCC(C(=O)O)N)C(=O)O)C; CC1([C@@H](N2[C@H
    ](S1)[C@@H](C2=O)NC(=O)CCC[C@@H](C(=O)O)
    N)C(=O)O)C    		 ISOPENICILLIN N
    28742 IP2
    CHEMBL21825
    ZINC000004096301    		 5 C6 H14 O12 P2 InChI=1S/C6H14O12P2/c7-1-
    2(8)4(10)6(18-20(14,15)16
    )5(3(1)9)17-19(11,12)13/h
    1-10H,(H2,11,12,13)(H2,14
    ,15,16)/t1-,2+,3-,4-,5+,6
    +/m0/s1;
    MCKAJXMRULSUKI-UZAAGFTCSA-N    		 C1(C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)O)O
    )O; O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[P](
    O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O; [C@H
    ]1([C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP
    (=O)(O)O)OP(=O)(O)O)O)O)O; O[CH]1[CH](O)
    [CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)
    =O)[CH]1O; O=P(OC1C(O)C(O)C(O)C(O)C1OP(=
    O)(O)O)(O)O    		 D-MYO-INOSITOL-4,5-BISPHOSPHATE
    28743 IP3
    CHEMBL372396
    DB02296    		 0 C5 H12 O InChI=1S/C5H12O/c1-5(2)3-
    4-6/h5-6H,3-4H2,1-2H3;
    PHTQWCKDNZKARW-UHFFFAOYSA-N    		 OCCC(C)C; CC(C)CCO 1-HYDROXY-3-METHYLBUTANE
    28744 IP4
    DB03968    		 0 C7 H13 N O InChI=1S/C7H13NO/c1-7(2)5
    -4-6(9)8(7)3/h4-5H2,1-3H3;
    YARDEGUIPATLSG-UHFFFAOYSA-N    		 O=C1N(C)C(C)(C)CC1; CC1(CCC(=O)N1C)C; CN
    1C(=O)CCC1(C)C    		 1-METHYL-2-OXY-5,5-DIMETHYL PYRROLIDINE
    28745 IP5
    ZINC000100016189    		 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-/m
    0/s1;
    CTPQAXVNYGZUAJ-PTQMNWPWSA-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; C1([C@@H]([C@@H
    ](C([C@H]([C@@H]1OP(=O)(O)O)OP(=O)(O)O)O
    P(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O; O=P(O
    C1C(OP(=O)(O)O)C(O)C(OP(=O)(O)O)C(OP(=O)
    (O)O)C1OP(=O)(O)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    		 (1R,2S,3R,4S,5S,6R)-6-HYDROXYCYCLOHEXANE-1,2,3,4,5-PENTAYL PENTAKIS[DIHYDROGEN (PHOSPHATE)];
    D-MYO-INS(1,2,3,4,5)P5
    28746 IP6
    CHEMBL220896
    DB07993
    ZINC000011525589    		 1 C20 H18 N4 InChI=1S/C20H18N4/c21-20-
    18(5-2-9-23-20)24-13-14-3
    -1-4-16(11-14)17-7-6-15-8
    -10-22-19(15)12-17/h1-12,
    22,24H,13H2,(H2,21,23);
    LPQUIIHPUGDHJK-UHFFFAOYSA-N    		 c1cc(cc(c1)c2ccc3cc[nH]c3c2)CNc4cccnc4N;
    Nc1ncccc1NCc2cccc(c2)c3ccc4cc[nH]c4c3;
    n1cccc(c1N)NCc4cccc(c2ccc3c(c2)ncc3)c4    		 N~3~-[3-(1H-INDOL-6-YL)BENZYL]PYRIDINE-2,3-DIAMINE
    28747 IP7
    CHEMBL220428
    DB07994
    ZINC000011726159    		 1 C26 H23 N5 O InChI=1S/C26H23N5O/c27-26
    -23(5-3-12-30-26)31-16-21
    -14-19(20-7-6-18-10-13-29
    -24(18)15-20)8-9-25(21)32
    -17-22-4-1-2-11-28-22/h1-
    15,29,31H,16-17H2,(H2,27,
    30);
    KMBPJSHPAXOXBT-UHFFFAOYSA-N    		 Nc1ncccc1NCc2cc(ccc2OCc3ccccn3)c4ccc5cc[
    nH]c5c4; n1ccccc1COc4ccc(c2ccc3c(c2)ncc3
    )cc4CNc5cccnc5N; c1ccnc(c1)COc2ccc(cc2CN
    c3cccnc3N)c4ccc5cc[nH]c5c4    		 N~3~-[5-(1H-INDOL-6-YL)-2-(PYRIDIN-2-YLMETHOXY)BENZYL]PYRIDINE-2,3-DIAMINE
    28748 IP8
    CHEMBL342070
    ZINC000002557111    		 9 C5 H11 O4 P InChI=1S/C5H11O4P/c1-5(2)
    3-4-9-10(6,7)8/h1,3-4H2,2
    H3,(H2,6,7,8);
    QMZRXYCCCYYMHF-UHFFFAOYSA-N    		 O=P(OCCC(=C)\C)(O)O; CC(=C)CCOP(=O)(O)O;
    CC(=C)CCO[P](O)(O)=O    		 Isopentenyl phosphate;
    3-methylbut-3-en-1-yl dihydrogen phosphate
    28749 IP9
    CHEMBL1233642
    ZINC000097949355    		 7 C25 H50 O22 P4 InChI=1S/C25H50O22P4/c1-3
    -5-7-9-11-13-18(26)41-15-
    17(43-19(27)14-12-10-8-6-
    4-2)16-42-51(39,40)47-22-
    20(28)23(44-48(30,31)32)2
    5(46-50(36,37)38)24(21(22
    )29)45-49(33,34)35/h17,20
    -25,28-29H,3-16H2,1-2H3,(
    H,39,40)(H2,30,31,32)(H2,
    33,34,35)(H2,36,37,38)/t1
    7-,20+,21+,22-,23+,24-,25
    -/m1/s1;
    ANFYVAHJWGJYAT-QLCNXWICSA-N    		 CCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O
    )OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)OC(=
    O)CCCCCCC; CCCCCCCC(=O)OC[CH](CO[P](O)(=
    O)O[CH]1[CH](O)[CH](O[P](O)(O)=O)[CH](O[
    P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O)OC(=
    O)CCCCCCC; CCCCCCCC(=O)OC[C@H](CO[P@@](=
    O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)OP(
    =O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)OC(=O)CC
    CCCCC; CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O
    [C@@H]1[C@H](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
    )OC(=O)CCCCCCC; O=C(OCC(OC(=O)CCCCCCC)CO
    P(=O)(O)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O)O
    )C(OP(=O)(O)O)C1O)CCCCCCC    		 (2R)-3-{[(R)-{[(1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}propane -1,2-diyl dioctanoate;
    L-a-Phosphatidyl-D-myo-inositol 3,4,5-triphosphate, dioctanoyl;
    [(2R)-3-[[(2S,3S,5R,6S)-2,6-dihydroxy-3,4,5-triphosphonooxy-cyclohexyl]oxy-hydroxy-phosphoryl]oxy-2-octanoyloxy-propyl] octanoate
    28750 IPA
    CHEMBL582
    DB02325
    ZINC000000901159    		 16 C3 H8 O InChI=1S/C3H8O/c1-3(2)4/h
    3-4H,1-2H3;
    KFZMGEQAYNKOFK-UHFFFAOYSA-N    		 OC(C)C; CC(C)O ISOPROPYL ALCOHOL;
    2-PROPANOL
    28751 IPB
    CHEMBL29411
    DB02513
    ZINC000000967597    		 7 C10 H14 O InChI=1S/C10H14O/c1-7(2)9
    -5-4-8(3)6-10(9)11/h4-7,1
    1H,1-3H3;
    MGSRCZKZVOBKFT-UHFFFAOYSA-N    		 CC(C)c1ccc(C)cc1O; Cc1ccc(c(c1)O)C(C)C;
    Oc1cc(ccc1C(C)C)C    		 5-METHYL-2-(1-METHYLETHYL)PHENOL
    28752 IPC
    CHEMBL168083
    DB03647
    ZINC000003648491    		 1 C22 H21 N O3 S InChI=1S/C22H21NO3S/c1-14
    (2)23(21(24)17-11-9-15(3)
    10-12-17)18-13-19(27-20(1
    8)22(25)26)16-7-5-4-6-8-1
    6/h4-14H,1-3H3,(H,25,26);
    LRHXIDOGMBZJFN-UHFFFAOYSA-N    		 Cc1ccc(cc1)C(=O)N(c2cc(sc2C(=O)O)c3ccccc
    3)C(C)C; CC(C)N(C(=O)c1ccc(C)cc1)c2cc(sc
    2C(O)=O)c3ccccc3; O=C(O)c2sc(cc2N(C(=O)c
    1ccc(cc1)C)C(C)C)c3ccccc3    		 3-[ISOPROPYL(4-METHYLBENZOYL)AMINO]-5-PHENYLTHIOPHENE-2-CARBOXYLIC ACID
    28753 IPD 23 C6 H11 O9 P InChI=1S/C6H13O9P/c7-1-2(
    8)4(10)6(5(11)3(1)9)15-16
    (12,13)14/h1-11H,(H2,12,1
    3,14)/p-2/t1-,2-,3+,4-,5-
    ,6-/m1/s1;
    INAPMGSXUVUWAF-UOTPTPDRSA-L    		 O=P([O-])([O-])OC1C(O)C(O)C(O)C(O)C1O; O
    [C@@H]1[C@@H](O)[C@@H](O)[C@@H](O[P]([O-
    ])([O-])=O)[C@H](O)[C@H]1O; [C@H]1([C@H]
    (C([C@@H]([C@@H](C1O)O)O)OP(=O)([O-])[O-
    ])O)O; C1(C(C(C(C(C1O)O)OP(=O)([O-])[O-]
    )O)O)O; O[CH]1[CH](O)[CH](O)[CH](O[P]([O
    -])([O-])=O)[CH](O)[CH]1O    		 D-MYO-INOSITOL-1-PHOSPHATE
    28754 IPE
    CHEMBL356362
    DB04714
    ZINC000008215654    		 160 C5 H12 O7 P2 InChI=1S/C5H12O7P2/c1-5(2
    )3-4-11-14(9,10)12-13(6,7
    )8/h1,3-4H2,2H3,(H,9,10)(
    H2,6,7,8);
    NUHSROFQTUXZQQ-UHFFFAOYSA-N    		 CC(=C)CCO[P](O)(=O)O[P](O)(O)=O; CC(=C)C
    COP(=O)(O)OP(=O)(O)O; O=P(OP(=O)(O)O)(OC
    C\C(=C)C)O; CC(=C)CCO[P@@](=O)(O)OP(=O)(
    O)O; CC(=C)CCO[P@](O)(=O)O[P](O)(O)=O    		 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE;
    ISOPENTENYL PYROPHOSPHATE
    28755 IPF
    CHEMBL1233644
    ZINC000150344040    		 2 C50 H64 N8 O8 InChI=1S/C50H64N8O8/c1-28
    (2)43(56-47(63)40(53-30(5
    )59)24-33-26-51-37-19-12-
    10-17-35(33)37)49(65)55-3
    9(23-32-15-8-7-9-16-32)45
    (61)46(62)42-21-14-22-58(
    42)50(66)44(29(3)4)57-48(
    64)41(54-31(6)60)25-34-27
    -52-38-20-13-11-18-36(34)
    38/h7-13,15-20,26-29,39-4
    6,51-52,61-62H,14,21-25H2
    ,1-6H3,(H,53,59)(H,54,60)
    (H,55,65)(H,56,63)(H,57,6
    4)/t39-,40-,41-,42-,43-,4
    4-,45-,46-/m0/s1;
    BDIYLIYACVEIHS-QVWIHFFISA-N    		 CC(C)[CH](NC(=O)[CH](Cc1c[nH]c2ccccc12)N
    C(C)=O)C(=O)N[CH](Cc3ccccc3)[CH](O)[CH](
    O)[CH]4CCCN4C(=O)[CH](NC(=O)[CH](Cc5c[nH
    ]c6ccccc56)NC(C)=O)C(C)C; CC(C)C(C(=O)NC
    (Cc1ccccc1)C(C(C2CCCN2C(=O)C(C(C)C)NC(=O
    )C(Cc3c[nH]c4c3cccc4)NC(=O)C)O)O)NC(=O)C
    (Cc5c[nH]c6c5cccc6)NC(=O)C; CC(C)[C@H](N
    C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=
    O)N[C@@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@
    @H]4CCCN4C(=O)[C@@H](NC(=O)[C@H](Cc5c[nH
    ]c6ccccc56)NC(C)=O)C(C)C; O=C(NC(C(=O)NC
    (C(=O)NC(Cc1ccccc1)C(O)C(O)C4N(C(=O)C(NC
    (=O)C(NC(=O)C)Cc3c2ccccc2nc3)C(C)C)CCC4)
    C(C)C)Cc6c5ccccc5nc6)C; CC(C)[C@@H](C(=O
    )N[C@@H](Cc1ccccc1)[C@@H]([C@H]([C@@H]2C
    CCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3c[nH
    ]c4c3cccc4)NC(=O)C)O)O)NC(=O)[C@H](Cc5c[
    nH]c6c5cccc6)NC(=O)C    		 N-ACETYLTRYPTOPHYL-N~1~-{3-[1-(N-ACETYLTRYPTOPHYLVALYL)PYRROLIDIN-2-YL]-1-BENZYL-2,3-DIHYDROXYPROPYL}VALINAMIDE
    28756 IPG
    ZINC000001687617    		 0 C5 H11 N O2 InChI=1S/C5H11NO2/c1-4(2)
    6-3-5(7)8/h4,6H,3H2,1-2H3
    ,(H,7,8);
    HEPOIJKOXBKKNJ-UHFFFAOYSA-N    		 O=C(O)CNC(C)C; CC(C)NCC(=O)O; CC(C)NCC(O
    )=O    		 N-ISOPROPYL GLYCINE
    28757 IPH
    CHEMBL14060
    DB03255
    ZINC000005133329    		 80 C6 H6 O InChI=1S/C6H6O/c7-6-4-2-1
    -3-5-6/h1-5,7H;
    ISWSIDIOOBJBQZ-UHFFFAOYSA-N    		 Oc1ccccc1; c1ccc(cc1)O PHENOL
    28758 IPI
    CHEMBL41600    		 0 C5 H13 O3 P InChI=1S/C5H13O3P/c1-5(2)
    3-4-9(6,7)8/h5H,3-4H2,1-2
    H3,(H2,6,7,8);
    OHMSWSFFCKZMGL-UHFFFAOYSA-N    		 CC(C)CC[P](O)(O)=O; CC(C)CCP(=O)(O)O 3-methylbutylphosphonic acid;
    isoamylphosphonic acid
    28759 IPJ
    CHEMBL7747
    ZINC000004090723    		 6 C15 H12 O2 InChI=1S/C15H12O2/c16-14-
    9-6-12(7-10-14)8-11-15(17
    )13-4-2-1-3-5-13/h1-11,16
    H/b11-8+;
    PWWCDTYUYPOAIU-DHZHZOJOSA-N    		 c1ccc(cc1)C(=O)/C=C/c2ccc(cc2)O; c1ccc(c
    c1)C(=O)C=Cc2ccc(cc2)O; Oc1ccc(cc1)\C=C\
    C(=O)c2ccccc2; Oc1ccc(cc1)C=CC(=O)c2cccc
    c2    		 4-hydroxy-chalcone
    28760 IPK 1 C26 H26 N4 O S InChI=1S/C26H26N4OS/c31-2
    5(30-14-11-20(12-15-30)16
    -19-4-2-1-3-5-19)22-8-6-2
    1(7-9-22)18-32-26-28-23-1
    0-13-27-17-24(23)29-26/h1
    -10,13,17,20H,11-12,14-16
    ,18H2,(H,28,29);
    KFOSXSJIKYKUQH-UHFFFAOYSA-N    		 c1ccc(cc1)CC2CCN(CC2)C(=O)c3ccc(cc3)CSc4
    [nH]c5cnccc5n4; O=C(N1CCC(CC1)Cc2ccccc2)
    c3ccc(CSc4[nH]c5cnccc5n4)cc3; O=C(c1ccc(
    cc1)CSc3nc2ccncc2n3)N5CCC(Cc4ccccc4)CC5    		 2-({4-[(4-benzylpiperidin-1-yl)carbonyl]benzyl}sulfanyl)-3H-imidazo[4,5-c]pyridine
    28761 IPL
    CHEMBL74074
    DB03171    		 1 C11 H14 N O4 P InChI=1S/C11H14NO4P/c13-1
    7(14,15)16-7-3-4-9-8-12-1
    1-6-2-1-5-10(9)11/h1-2,5-
    6,8,12H,3-4,7H2,(H2,13,14
    ,15);
    NKEZSFZOUIIZFL-UHFFFAOYSA-N    		 O[P](O)(=O)OCCCc1c[nH]c2ccccc12; c1ccc2c
    (c1)c(c[nH]2)CCCOP(=O)(O)O; O=P(O)(O)OCC
    Cc2c1ccccc1nc2    		 INDOLE-3-PROPANOL PHOSPHATE
    28762 IPM
    CHEMBL376564
    ZINC000000902052    		 35 C7 H12 O5 InChI=1S/C7H12O5/c1-3(2)4
    (6(9)10)5(8)7(11)12/h3-5,
    8H,1-2H3,(H,9,10)(H,11,12
    )/t4-,5+/m0/s1;
    RNQHMTFBUSSBJQ-CRCLSJGQSA-N    		 CC(C)[CH]([CH](O)C(O)=O)C(O)=O; CC(C)[C@
    @H]([C@H](C(=O)O)O)C(=O)O; CC(C)[C@@H]([
    C@@H](O)C(O)=O)C(O)=O; O=C(O)C(O)C(C(=O)
    O)C(C)C; CC(C)C(C(C(=O)O)O)C(=O)O    		 3-ISOPROPYLMALIC ACID
    28763 IPN 0 C10 H14 I N4 O5 InChI=1S/C10H13IN4O5/c11-
    6-3-15(10(20)13-9(6)19)4-
    7(16)14(2-1-12)5-8(17)18/
    h3H,1-2,4-5,12H2,(H,17,18
    )(H,13,19,20)/p+1;
    OQZZDVVRGNVUJR-UHFFFAOYSA-O    		 C1=C(C(=O)NC(=O)N1CC(=O)N(CC[NH3+])CC(=O
    )O)I; [NH3+]CCN(CC(O)=O)C(=O)CN1C=C(I)C(
    =O)NC1=O; O=C(N(CC(=O)O)CC[NH3+])CN1C=C(
    I)C(=O)NC1=O    		 2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-5-IODOURACIL
    28764 IPO
    DB01980
    ZINC000006707115    		 1 C9 H11 I N2 O2 InChI=1S/C9H11IN2O2/c10-7
    -3-1-6(2-4-7)5-8(11)9(13)
    12-14/h1-4,8,14H,5,11H2,(
    H,12,13)/t8-/m1/s1;
    AJEPKWPHKPETBM-MRVPVSSYSA-N    		 c1cc(ccc1C[C@H](C(=O)NO)N)I; N[C@H](Cc1c
    cc(I)cc1)C(=O)NO; c1cc(ccc1CC(C(=O)NO)N)
    I; N[CH](Cc1ccc(I)cc1)C(=O)NO; Ic1ccc(cc
    1)CC(C(=O)NO)N    		 PARA-IODO-D-PHENYLALANINE HYDROXAMIC ACID
    28765 IPP
    DB04123
    ZINC000003870423    		 2 C9 H11 I N O3 P InChI=1S/C9H11INO3P/c10-8
    -3-1-7(2-4-8)5-9(12)11-6-
    15(13)14/h1-4,15H,5-6H2,(
    H,11,12)(H,13,14);
    NJMHQBSYSLWOQF-UHFFFAOYSA-N    		 c1cc(ccc1CC(=O)NC[P@H](=O)O)I; O[P@@H](=
    O)CNC(=O)Cc1ccc(I)cc1; c1cc(ccc1CC(=O)NC
    P(=O)O)I; O[PH](=O)CNC(=O)Cc1ccc(I)cc1;
    Ic1ccc(cc1)CC(=O)NCP(=O)O    		 (P-IODOPHENYLACETYLAMINO)METHYLPHOSPHINIC ACID
    28766 IPQ 4 C12 H10 F2 N5 O InChI=1S/C12H9F2N5O/c13-7
    -2-1-6(3-8(7)14)4-19-5-16
    -10-9(19)11(20)18-12(15)1
    7-10/h1-3,5H,4H2,(H3,15,1
    7,18,20)/p+1;
    NBTRICCNNMIXFE-UHFFFAOYSA-O    		 c1cc(c(cc1C[n+]2c[nH]c3c2c(nc(n3)N)O)F)F
    ; Nc1nc(O)c2c([nH]c[n+]2Cc3ccc(F)c(F)c3)
    n1    		 N7-(3,4-difluorobenzyl) guanine;
    2-azanyl-7-[[3,4-bis(fluoranyl)phenyl]methyl]-9H-purin-7-ium-6-ol
    28767 IPR
    DB02508
    ZINC000002579357    		 25 C5 H14 O7 P2 InChI=1S/C5H14O7P2/c1-5(2
    )3-4-11-14(9,10)12-13(6,7
    )8/h5H,3-4H2,1-2H3,(H,9,1
    0)(H2,6,7,8);
    IPFXNYPSBSIFOB-UHFFFAOYSA-N    		 CC(C)CCOP(=O)(O)OP(=O)(O)O; CC(C)CCO[P@]
    (O)(=O)O[P](O)(O)=O; CC(C)CCO[P](O)(=O)O
    [P](O)(O)=O; O=P(OP(=O)(O)O)(OCCC(C)C)O;
    CC(C)CCO[P@@](=O)(O)OP(=O)(O)O    		 ISOPENTYL PYROPHOSPHATE
    28768 IPS 0 H O4 P InChI=1/H3O4P/c1-5(2,3)4/
    h(H3,1,2,3,4)/p-2/fHO4P/h
    1H/q-2;
    NBIIXXVUZAFLBC-CCWBEWRDCN    		 [O-]P([O-])(=O)O; OP(=O)([O-])[O-]; O[P]
    ([O-])([O-])=O    		 INORGANIC PHOSPHATE GROUP
    28769 IPT
    CHEMBL1233651
    DB01862
    ZINC000004261913    		 105 C9 H18 O5 S InChI=1S/C9H18O5S/c1-4(2)
    15-9-8(13)7(12)6(11)5(3-1
    0)14-9/h4-13H,3H2,1-2H3/t
    5-,6+,7+,8-,9+/m1/s1;
    BPHPUYQFMNQIOC-NXRLNHOXSA-N    		 CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[
    C@H]1O; S(C(C)C)C1OC(C(O)C(O)C1O)CO; CC(
    C)S[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)
    O)O)O; CC(C)SC1C(C(C(C(O1)CO)O)O)O; CC(C
    )S[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O    		 1-methylethyl 1-thio-beta-D-galactopyranoside;
    ISOPROPYL-1-BETA-D-THIOGALACTOSIDE;
    1-(ISOPROPYLTHIO)-BETA-GALACTOPYRANSIDE;
    1-methylethyl 1-thio-beta-D-galactoside;
    1-methylethyl 1-thio-D-galactoside;
    1-methylethyl 1-thio-galactoside
    28770 IPU
    CHEMBL483091
    DB04018
    ZINC000003806248    		 6 C4 H10 N2 S InChI=1S/C4H10N2S/c1-3(2)
    7-4(5)6/h3H,1-2H3,(H3,5,6
    );
    XSSNABKEYXKKMK-UHFFFAOYSA-N    		 CC(C)SC(N)=N; CC(C)SC(=N)N; [N@H]=C(SC(C
    )C)N    		 S-ISOPROPYL-ISOTHIOUREA
    28771 IPV
    CHEMBL1762546
    ZINC000071317052    		 1 C24 H29 N5 O4 S InChI=1S/C24H29N5O4S/c1-1
    7-4-5-18(16-30)12-22(17)2
    8(2)23-6-7-25-24(27-23)26
    -19-13-20(29-8-10-33-11-9
    -29)15-21(14-19)34(3,31)3
    2/h4-7,12-15,30H,8-11,16H
    2,1-3H3,(H,25,26,27);
    IVWHSTCJCURGMH-UHFFFAOYSA-N    		 CN(c1ccnc(Nc2cc(cc(c2)[S](C)(=O)=O)N3CCO
    CC3)n1)c4cc(CO)ccc4C; Cc1ccc(cc1N(C)c2cc
    nc(n2)Nc3cc(cc(c3)S(=O)(=O)C)N4CCOCC4)CO    		 [4-methyl-3-[methyl-[2-[(3-methylsulfonyl-5-morpholin-4-yl-phenyl)amino]pyrimidin-4-yl]amino]phenyl]methanol
    28772 IPW
    CHEMBL3596908
    ZINC000473082920    		 2 C22 H20 Cl N5 O InChI=1S/C22H20ClN5O/c23-
    17-3-1-14(2-4-17)21(29)20
    -12-26-22-19(20)9-15(10-2
    5-22)16-11-27-28(13-16)18
    -5-7-24-8-6-18/h1-4,9-13,
    18,24H,5-8H2,(H,25,26);
    AJHFOGJCDKOZKC-UHFFFAOYSA-N    		 Clc1ccc(cc1)C(=O)c2c[nH]c3ncc(cc23)c4cnn
    (c4)C5CCNCC5; c1cc(ccc1C(=O)c2c[nH]c3c2c
    c(cn3)c4cnn(c4)C5CCNCC5)Cl    		 (4-chlorophenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]methanone
    28773 IPX
    CHEMBL1233652
    ZINC000058649481    		 2 C22 H21 F N2 O3 InChI=1S/C22H21FN2O3/c23-
    15-8-9-18-14(10-15)12-20(
    24-18)22(28)25-19-11-13-4
    -1-2-5-16(13)17(19)6-3-7-
    21(26)27/h1-2,4-5,8-10,12
    ,17,19,24H,3,6-7,11H2,(H,
    25,28)(H,26,27)/t17-,19-/
    m1/s1;
    DLZZNQTXKPJOKN-IEBWSBKVSA-N    		 c1ccc2c(c1)CC(C2CCCC(=O)O)NC(=O)c3cc4cc(
    ccc4[nH]3)F; OC(=O)CCC[CH]1[CH](Cc2ccccc
    12)NC(=O)c3[nH]c4ccc(F)cc4c3; OC(=O)CCC[
    C@H]1[C@@H](Cc2ccccc12)NC(=O)c3[nH]c4ccc
    (F)cc4c3; O=C(O)CCCC4c1ccccc1CC4NC(=O)c3
    cc2cc(F)ccc2n3; c1ccc2c(c1)C[C@H]([C@@H]
    2CCCC(=O)O)NC(=O)c3cc4cc(ccc4[nH]3)F    		 4-[(1R,2R)-2-{[(5-fluoro-1H-indol-2-yl)carbonyl]amino}-2,3-dihydro-1H-inden-1-yl]butanoic acid
    28774 IPY 0 C31 H42 N11 O5 InChI=1S/C31H41N11O5/c1-3
    8(2)12-7-9-32-26(43)8-10-
    34-28(44)23-14-20(17-40(2
    3)4)35-29(45)24-15-21(18-
    41(24)5)36-30(46)25-16-22
    (19-42(25)6)37-31(47)27-3
    3-11-13-39(27)3/h11,13-19
    H,7-10,12H2,1-6H3,(H,32,4
    3)(H,34,44)(H,35,45)(H,36
    ,46)(H,37,47)/p+1;
    NCFLEKZHRQALKT-UHFFFAOYSA-O    		 Cn1ccnc1C(=O)Nc2cn(C)c(c2)C(=O)Nc3cn(C)c
    (c3)C(=O)Nc4cn(C)c(c4)C(=O)NCCC(=O)NCCC[
    NH+](C)C; O=C(Nc3cc(C(=O)Nc2cc(C(=O)Nc1c
    c(C(=O)NCCC(=O)NCCC[NH+](C)C)n(c1)C)n(c2
    )C)n(c3)C)c4nccn4C; Cn1ccnc1C(=O)Nc2cc(n
    (c2)C)C(=O)Nc3cc(n(c3)C)C(=O)Nc4cc(n(c4)
    C)C(=O)NCCC(=O)NCCC[NH+](C)C    		 IMIDAZOLE-PYRROLE POLYAMIDE;
    IMIDAZOLE-PYRROLE-PYRROLE-PYRROLE-BETA ALANINE-DIMETHYLAMINO PROPYLAMIDE
    28775 IPZ
    CHEMBL96852
    DB01760
    ZINC000000156526    		 1 C8 H12 N2 O InChI=1S/C8H12N2O/c1-6(2)
    7-8(11-3)10-5-4-9-7/h4-6H
    ,1-3H3;
    NTOPKICPEQUPPH-UHFFFAOYSA-N    		 COc1nccnc1C(C)C; O(c1nccnc1C(C)C)C; CC(C
    )c1c(nccn1)OC    		 2-ISOPROPYL-3-METHOXYPYRAZINE;
    2-METHOXY-3-ISOPROPYLPYRAZINE
    28776 IQ0
    CHEMBL1902018
    ZINC000000388464    		 4 C6 H10 O2 InChI=1S/C6H10O2/c7-6(8)5
    -3-1-2-4-5/h5H,1-4H2,(H,7
    ,8);
    JBDSSBMEKXHSJF-UHFFFAOYSA-N    		 OC(=O)C1CCCC1; C1CCC(C1)C(=O)O; O=C(O)C1
    CCCC1    		 cyclopentanecarboxylic acid
    28777 IQ1
    CHEMBL2030517
    ZINC000084653608    		 6 C21 H20 N4 InChI=1S/C21H20N4/c1-21(2
    ,3)20-24-18(14-8-10-22-11
    -9-14)19(25-20)16-12-15-6
    -4-5-7-17(15)23-13-16/h4-
    13H,1-3H3,(H,24,25);
    WOMTUQORZZQBPJ-UHFFFAOYSA-N    		 CC(C)(C)c1[nH]c(c(n1)c2cc3ccccc3nc2)c4cc
    ncc4; CC(C)(C)c1[nH]c(c2ccncc2)c(n1)c3cn
    c4ccccc4c3; n4c(c1cnc2c(c1)cccc2)c(c3ccn
    cc3)nc4C(C)(C)C    		 3-(2-TERT-BUTYL-5-(PYRIDIN-4-YL)-1H-IMIDAZOL-4-YL)QUINOLINE
    28778 IQ2 4 C11 H10 N2 O5 S2 InChI=1S/C11H10N2O5S2/c1-
    2-3-6-13-11(14)9-5-4-8(19
    (12,15)16)7-10(9)20(13,17
    )18/h4-5,7H,6H2,1H3,(H2,1
    2,15,16);
    USAULQUNAYKUMD-UHFFFAOYSA-N    		 CC#CCN1C(=O)c2ccc(cc2S1(=O)=O)S(=O)(=O)N
    ; CC#CCN1C(=O)c2ccc(cc2[S]1(=O)=O)[S](N)
    (=O)=O    		 2-but-2-ynyl-1,1,3-tris(oxidanylidene)-1,2-benzothiazole-6-sulfonamide
    28779 IQ3
    CHEMBL3685449
    ZINC000169701675    		 4 C23 H23 N7 O2 InChI=1S/C23H23N7O2/c31-2
    2(29-20-13-24-8-7-17(20)2
    3(32)30-9-1-2-10-30)21-19
    (27-16-11-25-14-26-12-16)
    6-5-18(28-21)15-3-4-15/h5
    -8,11-15,27H,1-4,9-10H2,(
    H,29,31);
    UZYSPHDFZZFZPA-UHFFFAOYSA-N    		 O=C(Nc1cnccc1C(=O)N2CCCC2)c3nc(ccc3Nc4cn
    cnc4)C5CC5; O=C(c1ccncc1NC(=O)c1nc(ccc1N
    c1cncnc1)C1CC1)N1CCCC1; c1cc(nc(c1Nc2cnc
    nc2)C(=O)Nc3cnccc3C(=O)N4CCCC4)C5CC5    		 6-cyclopropyl-3-[(pyrimidin-5-yl)amino]-N-[4-(pyrrolidine-1-carbonyl)pyridin-3-yl]pyridine-2-carboxamide
    28780 IQ4
    ZINC000238768949    		 1 C29 H38 N6 O2 S6 InChI=1S/C29H38N6O2S6/c36
    -22-6-2-20(3-7-22)28(42)3
    4-18-12-26(40)32-16-10-24
    (38)30-14-1-15-31-25(39)1
    1-17-33-27(41)13-19-35-29
    (43)21-4-8-23(37)9-5-21/h
    2-9,36-37H,1,10-19H2,(H,3
    0,38)(H,31,39)(H,32,40)(H
    ,33,41)(H,34,42)(H,35,43);
    UBZKZUDCUOZCCY-UHFFFAOYSA-N    		 Oc1ccc(cc1)C(=S)NCCC(=S)NCCC(=S)NCCCNC(=
    S)CCNC(=S)CCNC(=S)c2ccc(O)cc2; c1cc(ccc1
    C(=S)NCCC(=S)NCCC(=S)NCCCNC(=S)CCNC(=S)C
    CNC(=S)c2ccc(cc2)O)O    		 ~{N}-[3-[[3-[3-[3-[3-[(4-hydroxyphenyl)carbothioylamino]propanethioylamino]propanethioylamino]propylamino]-3-sulfanylidene-propyl]amino]-3-sulfanylidene-propyl]-4-oxidanyl-benzenecarbothioamide;
    Closthioamide
    28781 IQ5
    ZINC000000330509    		 1 C10 H11 N3 O S InChI=1S/C10H11N3OS/c1-5-
    3-9-8(13-10(11)15-9)4-7(5
    )12-6(2)14/h3-4H,1-2H3,(H
    2,11,13)(H,12,14);
    DUWIACCTNKYBNV-UHFFFAOYSA-N    		 CC(=O)Nc1cc2nc(N)sc2cc1C; Cc1cc2c(cc1NC(
    =O)C)nc(s2)N    		 N-(2-AZANYL-6-METHYL-1,3-BENZOTHIAZOL-5-YL)ETHANAMIDE
    28782 IQ6
    CHEMBL2322677
    ZINC000095583917    		 2 C18 H19 Cl N4 InChI=1S/C18H19ClN4/c19-1
    6-9-12(15-11-21-18-14(15)
    7-4-8-20-18)10-17(23-16)2
    2-13-5-2-1-3-6-13/h4,7-11
    ,13H,1-3,5-6H2,(H,20,21)(
    H,22,23);
    JKTMEYXRCJFWAI-UHFFFAOYSA-N    		 Clc4nc(NC1CCCCC1)cc(c3c2cccnc2nc3)c4; Cl
    c1cc(cc(NC2CCCCC2)n1)c3c[nH]c4ncccc34; c
    1cc2c(c[nH]c2nc1)c3cc(nc(c3)Cl)NC4CCCCC4    		 6-chloro-N-cyclohexyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine
    28783 IQ7
    CHEMBL3628628
    ZINC000199570879    		 2 C23 H24 Cl N5 O3 InChI=1S/C23H24ClN5O3/c1-
    31-11-9-25-23(30)16-5-8-2
    0-18(13-16)28-22(29(20)10
    -12-32-2)19-14-26-21(27-1
    9)15-3-6-17(24)7-4-15/h3-
    8,13-14H,9-12H2,1-2H3,(H,
    25,30)(H,26,27);
    GALXSGLZQVWBNV-UHFFFAOYSA-N    		 COCCNC(=O)c1ccc2c(c1)nc(n2CCOC)c3cnc([nH
    ]3)c4ccc(cc4)Cl; COCCNC(=O)c1ccc2n(CCOC)
    c(nc2c1)c3[nH]c(nc3)c4ccc(Cl)cc4    		 2-(2-(4-CHLOROPHENYL)-1H-IMIDAZOL-5-YL)-N,1-BIS(2-METHOXYETHYL)-1H-BENZO[D]IMIDAZOLE-5-CARBOXAMIDE
    28784 IQ8 4 C14 H17 N3 O2 S InChI=1S/C14H17N3O2S/c1-1
    0(18)15-6-7-16-13(19)11-2
    -4-12(5-3-11)14-17-8-9-20
    -14/h2-5H,6-9H2,1H3,(H,15
    ,18)(H,16,19);
    RTMXZJKKASUKFJ-UHFFFAOYSA-N    		 CC(=O)NCCNC(=O)c1ccc(cc1)C2=NCCS2 N-(2-acetamidoethyl)-4-(4,5-dihydro-1,3-thiazol-2-yl)benzamide
    28785 IQ9 4 C17 H22 N6 O2 InChI=1S/C17H22N6O2/c1-21
    -15(13(11-18-21)17(25)22-
    8-4-9-22)16(24)19-14-7-10
    -23(20-14)12-5-2-3-6-12/h
    7,10-12H,2-6,8-9H2,1H3,(H
    ,19,20,24);
    QIYKGBSCFQPUEZ-UHFFFAOYSA-N    		 Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3ccn(n3)C4
    CCCC4; Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3ccn(
    n3)C4CCCC4; O=C(N1CCC1)c1cnn(C)c1C(=O)Nc
    1ccn(n1)C1CCCC1    		 4-(azetidine-1-carbonyl)-N-(1-cyclopentyl-1H-pyrazol-3-yl)-1-methyl-1H-pyrazole-5-carboxamide
    28786 IQA
    CHEMBL92361
    DB01765
    ZINC000002047511    		 1 C17 H12 N2 O3 InChI=1S/C17H12N2O3/c20-1
    5(21)9-12-10-5-1-3-7-13(1
    0)19-14-8-4-2-6-11(14)17(
    22)18-16(12)19/h1-8H,9H2,
    (H,18,22)(H,20,21);
    INSBKYCYLCEBOD-UHFFFAOYSA-N    		 OC(=O)Cc1c2NC(=O)c3ccccc3n2c4ccccc14; c1
    ccc2c(c1)c(c3n2-c4ccccc4C(=O)N3)CC(=O)O;
    O=C(O)Cc3c2NC(=O)c1c(cccc1)n2c4ccccc34    		 (5-OXO-5,6-DIHYDRO-INDOLO[1,2-A]QUINAZOLIN-7-YL)-ACETIC ACID
    28787 IQB
    CHEMBL104264
    DB07995
    ZINC000002043204    		 3 C20 H20 Br N3 O2 S InChI=1S/C20H20BrN3O2S/c2
    1-18-8-6-16(7-9-18)3-2-11
    -22-13-14-24-27(25,26)20-
    5-1-4-17-15-23-12-10-19(1
    7)20/h1-10,12,15,22,24H,1
    1,13-14H2/b3-2+;
    ZKZXNDJNWUTGDK-NSCUHMNNSA-N    		 c1cc2cnccc2c(c1)S(=O)(=O)NCCNCC=Cc3ccc(c
    c3)Br; Brc1ccc(C=CCNCCN[S](=O)(=O)c2cccc
    3cnccc23)cc1; Brc1ccc(/C=C/CNCCN[S](=O)(
    =O)c2cccc3cnccc23)cc1; Brc1ccc(cc1)\C=C\
    CNCCNS(=O)(=O)c2cccc3c2ccnc3; c1cc2cnccc
    2c(c1)S(=O)(=O)NCCNC\C=C\c3ccc(cc3)Br    		 N-[2-(4-BROMOCINNAMYLAMINO)ETHYL]-5-ISOQUINOLINE SULFONAMIDE;
    H-89
    28788 IQC 3 C32 H38 Cl F N8 O InChI=1S/C32H38ClFN8O/c1-
    4-25(43)42-17-32(18-42)9-
    13-41(14-10-32)30-21-15-2
    3(33)27(26-19(2)5-6-24-22
    (26)16-35-39-24)28(34)29(
    21)37-31(38-30)36-20-7-11
    -40(3)12-8-20/h5-6,15-16,
    20H,4,7-14,17-18H2,1-3H3,
    (H,35,39)(H,36,37,38);
    WKFCQNXVPLIGKI-UHFFFAOYSA-N    		 CCC(=O)N1CC2(C1)CCN(CC2)c3c4cc(c(c(c4nc(
    n3)NC5CCN(CC5)C)F)c6c(ccc7c6cn[nH]7)C)Cl
    ; CCC(=O)N1CC2(CCN(CC2)c3nc(NC4CCN(C)CC4
    )nc5c(F)c(c(Cl)cc35)c6c(C)ccc7[nH]ncc67)
    C1    		 1-[7-[6-chloranyl-8-fluoranyl-7-(5-methyl-1~{H}-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one
    28789 IQD
    ZINC000114672868    		 3 C9 H7 N O2 InChI=1S/C9H7NO2/c11-8-3-
    1-2-7-6(8)4-5-10-9(7)12/h
    1-3,5,11H,4H2;
    CZNCPDOFCRAVBO-UHFFFAOYSA-N    		 O=C2N=CCc1c2cccc1O; c1cc2c(c(c1)O)CC=NC2
    =O; Oc1cccc2C(=O)N=CCc12    		 5-hydroxyisoquinolin-1(4H)-one
    28790 IQE 4 C15 H14 N2 O5 S2 InChI=1S/C15H14N2O5S2/c16
    -23(19,20)12-6-7-13-14(10
    -12)24(21,22)17(15(13)18)
    9-8-11-4-2-1-3-5-11/h1-7,
    10H,8-9H2,(H2,16,19,20);
    BRQQBTOXYBYHAN-UHFFFAOYSA-N    		 c1ccc(cc1)CCN2C(=O)c3ccc(cc3S2(=O)=O)S(=
    O)(=O)N; N[S](=O)(=O)c1ccc2C(=O)N(CCc3cc
    ccc3)[S](=O)(=O)c2c1    		 1,1,3-tris(oxidanylidene)-2-(2-phenylethyl)-1,2-benzothiazole-6-sulfonamide
    28791 IQF
    CHEMBL3947336    		 4 C17 H24 N8 InChI=1S/C17H24N8/c1-4-14
    -18-11-12(2)16-19-13(21-2
    5(14)16)7-8-15-20-17(22-2
    3(15)3)24-9-5-6-10-24/h11
    H,4-10H2,1-3H3;
    UMPDRXMRJVHHJO-UHFFFAOYSA-N    		 CCc1ncc(c2n1nc(n2)CCc3nc(nn3C)N4CCCC4)C;
    Cn1nc(nc1CCc1nc2c(C)cnc(CC)n2n1)N1CCCC1
    ; CCc1ncc(C)c2nc(CCc3nc(nn3C)N4CCCC4)nn1
    2    		 (4R)-5-ethyl-8-methyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-c]pyrimidine
    28792 IQG
    ZINC000098209027    		 0 C21 H22 N9 O7 P InChI=1S/C21H22N9O7P/c1-2
    9-11-5-10(15-9(3-2-4-23-1
    5)16(11)26-20(29)22)25-21
    -27-18-17(19(32)28-21)24-
    8-30(18)14-6-12(31)13(37-
    14)7-36-38(33,34)35/h2-5,
    8,12-14,31H,6-7H2,1H3,(H2
    ,22,26)(H2,33,34,35)(H2,2
    5,27,28,32)/t12-,13+,14+/
    m0/s1;
    UREWNNCFPTXEDO-BFHYXJOUSA-N    		 Cn1c(N)nc2c1cc(NC3=Nc4n(cnc4C(=O)N3)[CH]
    5C[CH](O)[CH](CO[P](O)(O)=O)O5)c6ncccc26
    ; Cn1c2cc(c3c(c2nc1N)cccn3)NC4=Nc5c(ncn5
    C6CC(C(O6)COP(=O)(O)O)O)C(=O)N4; Cn1c2cc
    (c3c(c2nc1N)cccn3)NC4=Nc5c(ncn5[C@H]6C[C
    @@H]([C@H](O6)COP(=O)(O)O)O)C(=O)N4; Cn1
    c(N)nc2c1cc(NC3=Nc4n(cnc4C(=O)N3)[C@H]5C
    [C@H](O)[C@@H](CO[P](O)(O)=O)O5)c6ncccc2
    6; O=P(O)(O)OCC6OC(n5cnc4c5N=C(Nc3c1nccc
    c1c2nc(N)n(c2c3)C)NC4=O)CC6O    		 N-(2-amino-3-methyl-3H-imidazo[4,5-f]quinolin-5-yl)-2'-deoxyguanosine 5'-(dihydrogen phosphate)
    28793 IQH 1 C12 H10 Cl N O2 S InChI=1S/C12H10ClNO2S/c13
    -9-3-1-2-8(6-9)4-5-11-14-
    10(7-17-11)12(15)16/h1-3,
    6-7H,4-5H2,(H,15,16);
    FCEBUXIZVIKBLQ-UHFFFAOYSA-N    		 O=C(O)c1csc(CCc2cc(Cl)ccc2)n1; OC(=O)c1c
    sc(CCc2cccc(Cl)c2)n1; c1cc(cc(c1)Cl)CCc2
    nc(cs2)C(=O)O    		 2-[2-(3-chlorophenyl)ethyl]-1,3-thiazole-4-carboxylic acid
    28794 IQJ 4 C18 H18 N6 O3 S InChI=1S/C18H18N6O3S/c1-1
    0(25)20-18-22-13-8-11(4-5
    -14(13)28-18)21-16(26)15-
    12(9-19-23(15)2)17(27)24-
    6-3-7-24/h4-5,8-9H,3,6-7H
    2,1-2H3,(H,21,26)(H,20,22
    ,25);
    UCYBJNHBSXSKDB-UHFFFAOYSA-N    		 Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3ccc4sc(NC(C
    )=O)nc4c3; CC(=O)Nc1nc2cc(ccc2s1)NC(=O)c
    3c(cnn3C)C(=O)N4CCC4; O=C(N1CCC1)c1cnn(C
    )c1C(=O)Nc1cc2nc(NC(C)=O)sc2cc1    		 N-(2-acetamido-1,3-benzothiazol-5-yl)-4-(azetidine-1-carbonyl)-1-methyl-1H-pyrazole-5-carboxamide
    28795 IQK
    CHEMBL2402207
    ZINC000000781579    		 1 C24 H22 N2 O6 S2 InChI=1S/C24H22N2O6S2/c1-
    31-17-7-11-19(12-8-17)33(
    27,28)25-23-15-16-24(22-6
    -4-3-5-21(22)23)26-34(29,
    30)20-13-9-18(32-2)10-14-
    20/h3-16,25-26H,1-2H3;
    XLLVCULLOGKYOO-UHFFFAOYSA-N    		 COc1ccc(cc1)S(=O)(=O)Nc2ccc(c3c2cccc3)NS
    (=O)(=O)c4ccc(cc4)OC; O=S(=O)(Nc3c1ccccc
    1c(NS(=O)(=O)c2ccc(OC)cc2)cc3)c4ccc(OC)c
    c4; COc1ccc(cc1)[S](=O)(=O)Nc2ccc(N[S](=
    O)(=O)c3ccc(OC)cc3)c4ccccc24    		 N,N'-naphthalene-1,4-diylbis(4-methoxybenzenesulfonamide)
    28796 IQL
    CHEMBL5170116    		 2 C6 H8 N4 InChI=1S/C6H8N4/c1-8-5(7)
    6-9-3-2-4-10-6/h2-4H,1H3,
    (H2,7,8);
    GXUPAQKJNPTPOU-UHFFFAOYSA-N    		 CNC(=N)c1ncccn1; [H]/N=C(\c1ncccn1)/NC N-methylpyrimidine-2-carboximidamide;
    N'-methylpyrimidine-2-carboximidamide
    28797 IQM
    CHEMBL4584534
    DB18248    		 3 C17 H15 F N2 O2 InChI=1S/C17H15FN2O2/c1-2
    0-9-10-2-4-11(5-3-10)15-7
    -12-6-13(18)8-14(17(19)21
    )16(12)22-15/h2-8,20H,9H2
    ,1H3,(H2,19,21);
    ROBJKLPZIPNAMV-UHFFFAOYSA-N    		 CNCc1ccc(cc1)c2cc3cc(cc(c3o2)C(=O)N)F; N
    C(=O)c1cc(F)cc2cc(oc12)c1ccc(CNC)cc1; CN
    Cc1ccc(cc1)c2oc3c(cc(F)cc3C(N)=O)c2    		 5-fluoro-2-{4-[(methylamino)methyl]phenyl}-1-benzofuran-7-carboxamide
    28798 IQN 1 C33 H39 Cl F N7 O2 InChI=1S/C33H39ClFN7O2/c1
    -4-26(43)42-18-33(19-42)1
    0-14-41(15-11-33)31-22-16
    -24(34)28(27-20(3)6-7-25-
    23(27)17-36-39-25)29(35)3
    0(22)37-32(38-31)44-21-8-
    12-40(5-2)13-9-21/h6-7,16
    -17,21H,4-5,8-15,18-19H2,
    1-3H3,(H,36,39);
    DIWKGSXZDCIXCD-UHFFFAOYSA-N    		 CCN1CCC(CC1)Oc2nc(N3CCC4(CC3)CN(C4)C(=O)
    CC)c5cc(Cl)c(c(F)c5n2)c6c(C)ccc7[nH]ncc6
    7; CCC(=O)N1CC2(C1)CCN(CC2)c3c4cc(c(c(c4
    nc(n3)OC5CCN(CC5)CC)F)c6c(ccc7c6cn[nH]7)
    C)Cl    		 1-[7-[6-chloranyl-2-(1-ethylpiperidin-4-yl)oxy-8-fluoranyl-7-(5-methyl-1~{H}-indazol-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one
    28799 IQO
    CHEMBL258844
    ZINC000004846183    		 1 C34 H29 N7 O InChI=1S/C34H29N7O/c42-34
    -39-26-8-4-5-9-31(26)41(3
    4)25-14-16-40(17-15-25)20
    -22-10-12-24(13-11-22)33-
    32(23-6-2-1-3-7-23)37-29-
    18-27-28(36-21-35-27)19-3
    0(29)38-33/h1-13,18-19,21
    ,25H,14-17,20H2,(H,35,36)
    (H,39,42);
    BIWGYFZAEWGBAL-UHFFFAOYSA-N    		 O=C2Nc1ccccc1N2C8CCN(Cc7ccc(c4nc6c(nc4c3
    ccccc3)cc5ncnc5c6)cc7)CC8; c1ccc(cc1)c2c
    (nc3cc4c(cc3n2)nc[nH]4)c5ccc(cc5)CN6CCC(
    CC6)N7c8ccccc8NC7=O; O=C1Nc2ccccc2N1C3CC
    N(CC3)Cc4ccc(cc4)c5nc6cc7[nH]cnc7cc6nc5c
    8ccccc8    		 1-(1-(4-(7-phenyl-1H-imidazo[4,5-g]quinoxalin-6-yl)benzyl)piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one;
    1-{1-[4-(6-phenyl-1H-imidazo[4,5-g]quinoxalin-7-yl)benzyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one
    28800 IQP
    CHEMBL1233654
    ZINC000034800307    		 2 C14 H17 N3 O2 S InChI=1S/C14H17N3O2S/c1-1
    1-9-16-7-8-17(11)20(18,19
    )14-4-2-3-12-10-15-6-5-13
    (12)14/h2-6,10-11,16H,7-9
    H2,1H3/t11-/m0/s1;
    BDVFVCGFMNCYPV-NSHDSACASA-N    		 C[C@H]1CNCCN1[S](=O)(=O)c2cccc3cnccc23;
    CC1CNCCN1S(=O)(=O)c2cccc3c2ccnc3; C[CH]1
    CNCCN1[S](=O)(=O)c2cccc3cnccc23; O=S(=O)
    (c2c1ccncc1ccc2)N3C(C)CNCC3; C[C@H]1CNCC
    [N@]1S(=O)(=O)c2cccc3c2ccnc3    		 1-(5-ISOQUINOLINESULFONYL)-2-METHYLPIPERAZINE;
    H-7
    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).