 | | PP7 | | Name: | METHYL CYCLO[(2S)-2-[[(1R)-1-(N-(L-N-(3-METHYLBUTANOYL)VALYL-L-ASPARTYL)AMINO)-3-METHYLBUTYL]HYDROXYPHOSPHINYLOXY]-3-(3-AMINOMETHYL)PHENYLPROPANOATE | | Formula: | C30 H47 N4 O9 P | | SMILES: | O=C(NC(C(=O)NC2C(=O)NC(CC(C)C)P(=O)(O)OC(C(=O)OC)Cc1cc(ccc1)CNC(=O)C2)C(C)C)CC(C)C | | InChi: | InChI=1S/C30H47N4O9P/c1-17(2)11-25(36)33-27(19(5)6)29(38)32-22-15-24(35)31-16-21-10-8-9-20(13-21)14-23(30(39)42-7)43-44(40,41)26(12-18(3)4)34-28(22)37/h8-10,13,17-19,22-23,26-27H,11-12,14-16H2,1-7H3,(H,31,35)(H,32,38)(H,33,36)(H,34,37)(H,40,41)/t22-,23-,26+,27-/m0/s1 | | Definition date: | 1999-08-23 | | Last modified: | 2011-06-04 | | Identifier: | methyl (6S,9R,10R,12S)-10-hydroxy-6-{[N-(3-methylbutanoyl)-L-valyl]amino}-9-(2-methylpropyl)-4,7-dioxo-11-oxa-3,8-diaza-10-phosphabicyclo[12.3.1]octadeca-1(18),14,16-triene-12-carboxylate 10-oxide |
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 | | PP8 | | Name: | 2-[(1R)-1-(N-(3-METHYLBUTANOYL)-L-VALYL-L-ASPARAGINYL)-AMINO)-3-METHYLBUTYL]HYDROXYPHOSPHINYLOXY]-3-PHENYLPROPANOIC ACID METHYLESTER | | Formula: | C29 H47 N4 O9 P | | SMILES: | O=C(NC(C(=O)NC(C(=O)NC(CC(C)C)P(=O)(OC(C(=O)OC)Cc1ccccc1)O)CC(=O)N)C(C)C)CC(C)C | | InChi: | InChI=1S/C29H47N4O9P/c1-17(2)13-24(35)32-26(19(5)6)28(37)31-21(16-23(30)34)27(36)33-25(14-18(3)4)43(39,40)42-22(29(38)41-7)15-20-11-9-8-10-12-20/h8-12,17-19,21-22,25-26H,13-16H2,1-7H3,(H2,30,34)(H,31,37)(H,32,35)(H,33,36)(H,39,40)/t21-,22-,25+,26-/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | N-(3-methylbutanoyl)-L-valyl-N~1~-{(1R)-1-[(S)-[(1S)-1-benzyl-2-methoxy-2-oxoethoxy](hydroxy)phosphoryl]-3-methylbutyl}-L-aspartamide |
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 | | RPN | | Name: | (R)-1-PARA-NITRO-PHENYL-2-AZIDO-ETHANOL | | Formula: | C8 H8 N4 O3 | | SMILES: | [O-][N+](=O)c1ccc(cc1)C(O)C/N=[N+]=[N-] | | InChi: | InChI=1S/C8H8N4O3/c9-11-10-5-8(13)6-1-3-7(4-2-6)12(14)15/h1-4,8,13H,5H2/t8-/m0/s1 | | Definition date: | 2003-07-11 | | Last modified: | 2011-06-04 | | Identifier: | (1R)-2-azido-1-(4-nitrophenyl)ethanol |
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 | | AP2 | | Name: | PHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER | | Formula: | C11 H17 N5 O9 P2 | | SMILES: | O=P(O)(O)CP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O | | InChi: | InChI=1S/C11H17N5O9P2/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(25-11)1-24-27(22,23)4-26(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | 5'-O-[(R)-hydroxy(phosphonomethyl)phosphoryl]adenosine |
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 | | SXK | | Name: | [(2',4'-difluorobiphenyl-4-yl)oxy]acetic acid | | Formula: | C14 H10 F2 O3 | | SMILES: | Fc2ccc(c1ccc(OCC(=O)O)cc1)c(F)c2 | | InChi: | InChI=1S/C14H10F2O3/c15-10-3-6-12(13(16)7-10)9-1-4-11(5-2-9)19-8-14(17)18/h1-7H,8H2,(H,17,18) | | Definition date: | 2010-08-05 | | Last modified: | 2011-06-04 | | Identifier: | [(2',4'-difluorobiphenyl-4-yl)oxy]acetic acid |
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 | | RPP | | Name: | 2-RIBOFURANOSYL-3-IODO-2,3-DIHYDRO-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE | | Formula: | C10 H14 I N5 O4 | | SMILES: | IC2c1c(ncnc1N(N2)C3OC(C(O)C3O)CO)N | | InChi: | InChI=1S/C10H14IN5O4/c11-7-4-8(12)13-2-14-9(4)16(15-7)10-6(19)5(18)3(1-17)20-10/h2-3,5-7,10,15,17-19H,1H2,(H2,12,13,14)/t3-,5-,6-,7+,10-/m1/s1 | | Definition date: | 1999-12-01 | | Last modified: | 2011-06-04 | | Identifier: | (3R)-3-iodo-1-beta-D-ribofuranosyl-2,3-dihydro-1H-pyrazolo[3,4-d]pyrimidin-4-amine |
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 | | LLX | | Name: | N-(4-aminobiphenyl-3-yl)benzamide | | Formula: | C19 H16 N2 O | | SMILES: | O=C(Nc1cc(ccc1N)c2ccccc2)c3ccccc3 | | InChi: | InChI=1S/C19H16N2O/c20-17-12-11-16(14-7-3-1-4-8-14)13-18(17)21-19(22)15-9-5-2-6-10-15/h1-13H,20H2,(H,21,22) | | Definition date: | 2010-04-06 | | Last modified: | 2011-06-04 | | Identifier: | N-(4-aminobiphenyl-3-yl)benzamide |
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 | | AP6 | | Name: | 2,4-DIAMINO-6-PHENYL-5,6,7,8,-TETRAHYDROPTERIDINE | | Formula: | C12 H14 N6 | | SMILES: | n3c(nc2c(NC(c1ccccc1)CN2)c3N)N | | InChi: | InChI=1S/C12H14N6/c13-10-9-11(18-12(14)17-10)15-6-8(16-9)7-4-2-1-3-5-7/h1-5,8,16H,6H2,(H5,13,14,15,17,18)/t8-/m0/s1 | | Definition date: | 1999-12-16 | | Last modified: | 2011-06-04 | | Identifier: | (6R)-6-phenyl-5,6,7,8-tetrahydropteridine-2,4-diamine |
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 | | N8M | | Name: | 5'-deoxy-5'-(dimethylamino)-8-methyladenosine | | Formula: | C13 H20 N6 O3 | | SMILES: | n2c1c(ncnc1n(c2C)C3OC(C(O)C3O)CN(C)C)N | | InChi: | InChI=1S/C13H20N6O3/c1-6-17-8-11(14)15-5-16-12(8)19(6)13-10(21)9(20)7(22-13)4-18(2)3/h5,7,9-10,13,20-21H,4H2,1-3H3,(H2,14,15,16)/t7-,9-,10-,13-/m1/s1 | | Definition date: | 2009-04-15 | | Last modified: | 2011-06-04 | | Identifier: | 5'-deoxy-5'-(dimethylamino)-8-methyladenosine |
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 | | AP7 | | Name: | N1-PROTONATED ADENOSINE-5'-MONOPHOSPHATE | | Formula: | C10 H15 N5 O7 P | | SMILES: | O=P(O)(O)OCC3OC(n2cnc1c(N)[nH+]cnc12)C(O)C3O | | InChi: | InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p+1/t4-,6-,7-,10-/m1/s1 | | Definition date: | 2004-08-10 | | Last modified: | 2011-06-04 | | Identifier: | 5'-adenylic acid |
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 | | XM1 | | Name: | (2S)-2-(4-chlorobenzyl)-3-oxo-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-amine | | Formula: | C20 H23 Cl N6 O | | SMILES: | O=C(N3CCN(c1ncnc2c1ccn2)CC3)C(Cc4ccc(Cl)cc4)CN | | InChi: | InChI=1S/C20H23ClN6O/c21-16-3-1-14(2-4-16)11-15(12-22)20(28)27-9-7-26(8-10-27)19-17-5-6-23-18(17)24-13-25-19/h1-6,13,15H,7-12,22H2,(H,23,24,25)/t15-/m0/s1 | | Definition date: | 2010-08-10 | | Last modified: | 2011-06-04 | | Identifier: | (2S)-3-amino-2-(4-chlorobenzyl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one |
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 | | S4A | | Name: | 2'-deoxy-4'-thioadenosine 5'-(dihydrogen phosphate) | | Formula: | C10 H14 N5 O5 P S | | SMILES: | O=P(O)(O)OCC3SC(n2cnc1c(ncnc12)N)CC3O | | InChi: | InChI=1S/C10H14N5O5PS/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(22-7)2-20-21(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1 | | Definition date: | 2007-11-28 | | Last modified: | 2011-06-04 | | Identifier: | 2'-deoxy-4'-thioadenosine 5'-(dihydrogen phosphate) |
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 | | XM5 | | Name: | 6-methoxy-9-methyl[1,3]dioxolo[4,5-h]quinolin-8(9H)-one | | Formula: | C12 H11 N O4 | | SMILES: | O=C1C=C(OC)c3c(N1C)c2OCOc2cc3 | | InChi: | InChI=1S/C12H11NO4/c1-13-10(14)5-9(15-2)7-3-4-8-12(11(7)13)17-6-16-8/h3-5H,6H2,1-2H3 | | Definition date: | 2009-02-06 | | Last modified: | 2011-06-04 | | Identifier: | 6-methoxy-9-methyl[1,3]dioxolo[4,5-h]quinolin-8(9H)-one |
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 | | S4C | | Name: | 4'-THIO-4'-DEOXY-CYTOSINE-5'-MONOPHOSPHATE | | Formula: | C9 H14 N3 O7 P S | | SMILES: | O=C1N=C(N)C=CN1C2SC(C(O)C2O)COP(=O)(O)O | | InChi: | InChI=1S/C9H14N3O7PS/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(21-8)3-19-20(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 | | Definition date: | 2005-07-01 | | Last modified: | 2011-06-04 | | Identifier: | 4'-thiocytidine 5'-(dihydrogen phosphate) |
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 | | APE | | Name: | (1-AMINO-2-PHENYL-ETHYL)-CARBAMIC ACID | | Formula: | C9 H12 N2 O2 | | SMILES: | O=C(O)NC(N)Cc1ccccc1 | | InChi: | InChI=1S/C9H12N2O2/c10-8(11-9(12)13)6-7-4-2-1-3-5-7/h1-5,8,11H,6,10H2,(H,12,13)/t8-/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | [(1R)-1-amino-2-phenylethyl]carbamic acid |
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 | | XMA | | Name: | (-)-7-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]TETRAHYDRO-8A-(METHOXYMETHYL)-1'-(4-PYRIDINYL)-SPIRO[5H-OXAZOLO[3,2-A]PYRAZINE-2(3H),4'-PIPERIDIN]-5-ONE | | Formula: | C27 H29 Cl N4 O5 S | | SMILES: | Clc2ccc1cc(ccc1c2)S(=O)(=O)N4CC(=O)N3CC6(OC3(COC)C4)CCN(c5ccncc5)CC6 | | InChi: | InChI=1S/C27H29ClN4O5S/c1-36-19-27-18-31(38(34,35)24-5-3-20-14-22(28)4-2-21(20)15-24)16-25(33)32(27)17-26(37-27)8-12-30(13-9-26)23-6-10-29-11-7-23/h2-7,10-11,14-15H,8-9,12-13,16-19H2,1H3/t27-/m0/s1 | | Definition date: | 2001-03-12 | | Last modified: | 2011-06-04 | | Identifier: | (8aS)-7-[(6-chloronaphthalen-2-yl)sulfonyl]-8a-(methoxymethyl)-1'-pyridin-4-yltetrahydro-5H-spiro[1,3-oxazolo[3,2-a]pyrazine-2,4'-piperidin]-5-one |
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 | | XMB | | Name: | 4-[(2R)-3-[[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]AMINO]-1-OXO-2-[[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]AMINO]PROPYL]-THIOMORPHOLINE-1,1-DIOXIDE | | Formula: | C28 H34 Cl N5 O5 S2 | | SMILES: | O=S5(=O)CCN(C(=O)C(NCC2CCN(c1ccncc1)CC2)CNS(=O)(=O)c4cc3ccc(Cl)cc3cc4)CC5 | | InChi: | InChI=1S/C28H34ClN5O5S2/c29-24-3-1-23-18-26(4-2-22(23)17-24)41(38,39)32-20-27(28(35)34-13-15-40(36,37)16-14-34)31-19-21-7-11-33(12-8-21)25-5-9-30-10-6-25/h1-6,9-10,17-18,21,27,31-32H,7-8,11-16,19-20H2/t27-/m0/s1 | | Definition date: | 2001-07-25 | | Last modified: | 2011-06-04 | | Identifier: | 6-chloro-N-[(2S)-3-(1,1-dioxidothiomorpholin-4-yl)-3-oxo-2-{[(1-pyridin-4-ylpiperidin-4-yl)methyl]amino}propyl]naphthalene-2-sulfonamide |
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 | | VSV | | Name: | N-({3-[({4-[(Z)-(2,4-DIOXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]PHENYL}AMINO)METHYL]PHENYL}CARBONYL)-D-GLUTAMIC ACID | | Formula: | C23 H21 N3 O7 S | | SMILES: | O=C1C(SC(=O)N1)=Cc3ccc(NCc2cc(C(=O)NC(C(=O)O)CCC(=O)O)ccc2)cc3 | | InChi: | InChI=1S/C23H21N3O7S/c27-19(28)9-8-17(22(31)32)25-20(29)15-3-1-2-14(10-15)12-24-16-6-4-13(5-7-16)11-18-21(30)26-23(33)34-18/h1-7,10-11,17,24H,8-9,12H2,(H,25,29)(H,27,28)(H,31,32)(H,26,30,33)/b18-11-/t17-/m1/s1 | | Definition date: | 2010-02-10 | | Last modified: | 2011-06-04 | | Identifier: | N-({3-[({4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl}amino)methyl]phenyl}carbonyl)-D-glutamic acid |
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 | | SY1 | | Name: | 2-({2-[(3R)-3-AMINOPIPERIDIN-1-YL]-4-OXOQUINAZOLIN-3(4H)-YL}METHYL)BENZONITRILE | | Formula: | C21 H21 N5 O | | SMILES: | N#Cc1ccccc1CN2C(=O)c4c(N=C2N3CCCC(N)C3)cccc4 | | InChi: | InChI=1S/C21H21N5O/c22-12-15-6-1-2-7-16(15)13-26-20(27)18-9-3-4-10-19(18)24-21(26)25-11-5-8-17(23)14-25/h1-4,6-7,9-10,17H,5,8,11,13-14,23H2/t17-/m1/s1 | | Definition date: | 2007-03-08 | | Last modified: | 2011-06-04 | | Identifier: | 2-({2-[(3R)-3-aminopiperidin-1-yl]-4-oxoquinazolin-3(4H)-yl}methyl)benzonitrile |
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 | | S4G | | Name: | 2'-deoxy-4'-thioguanosine 5'-(dihydrogen phosphate) | | Formula: | C10 H14 N5 O6 P S | | SMILES: | O=C1c2ncn(c2N=C(N)N1)C3SC(C(O)C3)COP(=O)(O)O | | InChi: | InChI=1S/C10H14N5O6PS/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(23-6)2-21-22(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1 | | Definition date: | 2007-11-28 | | Last modified: | 2011-06-04 | | Identifier: | 2'-deoxy-4'-thioguanosine 5'-(dihydrogen phosphate) |
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 | | XMC | | Name: | 4-[[4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-6-OXO-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]-2-PIPERAZINYL]CARBONYL]MORPHOLINE | | Formula: | C30 H34 Cl N5 O5 S | | SMILES: | O=C(N1CCOCC1)C4N(C(=O)CN(S(=O)(=O)c3cc2ccc(Cl)cc2cc3)C4)CC6CCN(c5ccncc5)CC6 | | InChi: | InChI=1S/C30H34ClN5O5S/c31-25-3-1-24-18-27(4-2-23(24)17-25)42(39,40)35-20-28(30(38)34-13-15-41-16-14-34)36(29(37)21-35)19-22-7-11-33(12-8-22)26-5-9-32-10-6-26/h1-6,9-10,17-18,22,28H,7-8,11-16,19-21H2/t28-/m1/s1 | | Definition date: | 2001-08-01 | | Last modified: | 2011-06-04 | | Identifier: | (6R)-4-[(6-chloronaphthalen-2-yl)sulfonyl]-6-(morpholin-4-ylcarbonyl)-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one |
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 | | XMD | | Name: | (2R)-4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-6-OXO-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]-2-PIPERAZINECARBOXYLIC ACID ETHYL ESTER | | Formula: | C28 H31 Cl N4 O5 S | | SMILES: | Clc2ccc1cc(ccc1c2)S(=O)(=O)N3CC(C(=O)OCC)N(C(=O)C3)CC5CCN(c4ccncc4)CC5 | | InChi: | InChI=1S/C28H31ClN4O5S/c1-2-38-28(35)26-18-32(39(36,37)25-6-4-21-15-23(29)5-3-22(21)16-25)19-27(34)33(26)17-20-9-13-31(14-10-20)24-7-11-30-12-8-24/h3-8,11-12,15-16,20,26H,2,9-10,13-14,17-19H2,1H3/t26-/m1/s1 | | Definition date: | 2001-07-25 | | Last modified: | 2011-06-04 | | Identifier: | ethyl (2R)-4-[(6-chloronaphthalen-2-yl)sulfonyl]-6-oxo-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazine-2-carboxylate |
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 | | XME | | Name: | 4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[4-HYDROXYIMINOMETHYL-1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE | | Formula: | C26 H28 Cl N5 O4 S | | SMILES: | Clc2ccc1cc(ccc1c2)S(=O)(=O)N3CC(=O)N(CC3)CC5(C=NO)CCN(c4ccncc4)CC5 | | InChi: | InChI=1S/C26H28ClN5O4S/c27-22-3-1-21-16-24(4-2-20(21)15-22)37(35,36)32-14-13-31(25(33)17-32)19-26(18-29-34)7-11-30(12-8-26)23-5-9-28-10-6-23/h1-6,9-10,15-16,18,34H,7-8,11-14,17,19H2/b29-18+ | | Definition date: | 2001-07-25 | | Last modified: | 2011-06-04 | | Identifier: | 4-({4-[(6-chloronaphthalen-2-yl)sulfonyl]-2-oxopiperazin-1-yl}methyl)-1-pyridin-4-ylpiperidine-4-carbaldehyde oxime |
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 | | PPS | | Name: | 3'-PHOSPHATE-ADENOSINE-5'-PHOSPHATE SULFATE | | Formula: | C10 H15 N5 O13 P2 S | | SMILES: | O=S(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O | | InChi: | InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/t4-,6-,7-,10-/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | 5'-O-[(R)-hydroxy(sulfooxy)phosphoryl]adenosine 3'-(dihydrogen phosphate) |
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 | | Z12 | | Name: | 2,4-dichloro-N-[3,5-dichloro-4-(quinolin-3-yloxy)phenyl]benzenesulfonamide | | Formula: | C21 H12 Cl4 N2 O3 S | | SMILES: | Clc1ccc(c(Cl)c1)S(=O)(=O)Nc4cc(Cl)c(Oc2cc3ccccc3nc2)c(Cl)c4 | | InChi: | InChI=1S/C21H12Cl4N2O3S/c22-13-5-6-20(16(23)8-13)31(28,29)27-14-9-17(24)21(18(25)10-14)30-15-7-12-3-1-2-4-19(12)26-11-15/h1-11,27H | | Definition date: | 2009-01-20 | | Last modified: | 2011-06-04 | | Identifier: | 2,4-dichloro-N-[3,5-dichloro-4-(quinolin-3-yloxy)phenyl]benzenesulfonamide |
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