 | | SUB | | Name: | 3-PHENYL-2-{[4-(TOLUENE-4-SULFONYL)-THIOMORPHOLINE-3-CARBONYL]-AMINO}-PROPIONIC ACID ETHYL ESTER | | Formula: | C23 H28 N2 O5 S2 | | SMILES: | O=S(=O)(N2C(C(=O)NC(C(=O)OCC)Cc1ccccc1)CSCC2)c3ccc(cc3)C | | InChi: | InChI=1S/C23H28N2O5S2/c1-3-30-23(27)20(15-18-7-5-4-6-8-18)24-22(26)21-16-31-14-13-25(21)32(28,29)19-11-9-17(2)10-12-19/h4-12,20-21H,3,13-16H2,1-2H3,(H,24,26)/t20-,21-/m0/s1 | | Synonyms: | (3R)-4-(P-TOLUENESULFONYL)-1,4-THIAZANE-3-CARBOXYLIC ACID-L-PHENYLALANINE ETHYL ESTER | | Definition date: | 2001-10-18 | | Last modified: | 2021-03-13 | | Identifier: | ethyl N-({(3R)-4-[(4-methylphenyl)sulfonyl]thiomorpholin-3-yl}carbonyl)-L-phenylalaninate |
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 | | SXM | | Name: | 3-{[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-3-oxopropanoic acid | | Formula: | C14 H25 N2 O10 P S | | SMILES: | O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)CC(=O)O | | InChi: | InChI=1S/C14H25N2O10PS/c1-14(2,8-26-27(23,24)25)12(21)13(22)16-4-3-9(17)15-5-6-28-11(20)7-10(18)19/h12,21H,3-8H2,1-2H3,(H,15,17)(H,16,22)(H,18,19)(H2,23,24,25)/t12-/m1/s1 | | Synonyms: | THIOMALONIC ACID S-{2-[3-(2-HYDROXY-3,3-DIMETHYL-4-PHOSPHONOOXY-BUTYRYLAMINO)-PROPIONYLAMINO]-ETHYL} ESTER | | Definition date: | 2009-03-30 | | Last modified: | 2021-03-13 | | Identifier: | 3-{[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-3-oxopropanoic acid |
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 | | T3Y | | Name: | 25,26,27,28-tetrahydroxypentacyclo[19.3.1.1~3,7~.1~9,13~.1~15,19~]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-5,11,17,23-tetrasulfonic acid | | Formula: | C28 H24 O16 S4 | | SMILES: | O=S(=O)(O)c1cc5c(O)c(c1)Cc2c(O)c(cc(c2)S(=O)(=O)O)Cc3c(O)c(cc(c3)S(=O)(=O)O)Cc4cc(cc(c4O)C5)S(=O)(=O)O | | InChi: | InChI=1S/C28H24O16S4/c29-25-13-1-14-6-22(46(36,37)38)8-16(26(14)30)3-18-10-24(48(42,43)44)12-20(28(18)32)4-19-11-23(47(39,40)41)9-17(27(19)31)2-15(25)7-21(5-13)45(33,34)35/h5-12,29-32H,1-4H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44) | | Synonyms: | 5,11,17,23-tetra-sulphonato-calix[4]arene-25,26,27,28-tetrol | | Definition date: | 2011-10-14 | | Last modified: | 2021-03-13 | | Identifier: | 25,26,27,28-tetrahydroxypentacyclo[19.3.1.1~3,7~.1~9,13~.1~15,19~]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-5,11,17,23-tetrasulfonic acid |
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 | | TGC | | Name: | 3-thiaglutaryl-CoA | | Formula: | C25 H40 N7 O19 P3 S2 | | SMILES: | O=C(O)CSCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O | | InChi: | InChI=1S/C25H40N7O19P3S2/c1-25(2,20(38)23(39)28-4-3-14(33)27-5-6-56-16(36)9-55-8-15(34)35)10-48-54(45,46)51-53(43,44)47-7-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t13-,18-,19-,20+,24-/m1/s1 | | Synonyms: | (3R,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18,21-dithia-11,15-diaza-3,5-diphosphatricosan-23-oic acid 3,5-dioxide | | Definition date: | 2007-09-14 | | Last modified: | 2021-03-13 | | Identifier: | (3R,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18,21-dithia-11,15-diaza-3,5-diphosphatricosan-23-oic acid 3,5-dioxide (non-preferred name) |
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 | | TNM | | Name: | [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phosphonooxy-phosphinic acid | | Formula: | C9 H15 N5 O7 P2 | | SMILES: | C[CH](Cn1cnc2c(N)ncnc12)OC[P](O)(=O)O[P](O)(O)=O | | InChi: | InChI=1S/C9H15N5O7P2/c1-6(20-5-22(15,16)21-23(17,18)19)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H,15,16)(H2,10,11,12)(H2,17,18,19)/t6-/m1/s1 | | Synonyms: | Tenofovir-monophosphate | | Definition date: | 2008-12-18 | | Last modified: | 2021-03-13 | | Identifier: | [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phosphonooxy-phosphinic acid |
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 | | GTD | | Name: | 1-(S-GLUTATHIONYL)-2,4,6-TRINITROCYCLOHEXA-2,5-DIENE | | Formula: | C16 H20 N6 O12 S | | SMILES: | O=[N+]([O-])C1=CC([N+]([O-])=O)C=C([N+]([O-])=O)C1SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N | | InChi: | InChI=1S/C16H20N6O12S/c17-8(16(27)28)1-2-12(23)19-9(15(26)18-5-13(24)25)6-35-14-10(21(31)32)3-7(20(29)30)4-11(14)22(33)34/h3-4,7-9,14H,1-2,5-6,17H2,(H,18,26)(H,19,23)(H,24,25)(H,27,28)/t7-,8-,9-,14+/m0/s1 | | Synonyms: | (S)-2-AMINO-5-((R)-1-(CARBOXYMETHYLAMINO)-1-OXO-3-(2,4,6-TRINITROCYCLOHEXA-2,5-DIENYLTHIO)PROPAN-2-YLAMINO)-5-OXOPENTANOIC ACID | | Definition date: | 1999-07-08 | | Last modified: | 2021-03-13 | | Identifier: | L-gamma-glutamyl-S-(cis-2,4,6-trinitrocyclohexa-2,5-dien-1-yl)-L-cysteinylglycine |
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 | | UBP | | Name: | 3-[3-(2-carboxyethyl)-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl]-L-alanine | | Formula: | C10 H13 N3 O6 | | SMILES: | O=C(O)C(N)CN1C=CC(=O)N(C1=O)CCC(=O)O | | InChi: | InChI=1S/C10H13N3O6/c11-6(9(17)18)5-12-3-1-7(14)13(10(12)19)4-2-8(15)16/h1,3,6H,2,4-5,11H2,(H,15,16)(H,17,18)/t6-/m0/s1 | | Synonyms: | (S)-1-(2-amino-2-carboxyethyl)-3-(2-carboxyethyl)pyrimidine-2,4-dione | | Definition date: | 2009-04-09 | | Last modified: | 2021-03-13 | | Identifier: | 3-[3-(2-carboxyethyl)-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl]-L-alanine |
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 | | 9Q9 | | Name: | 1-cyclopentyl-6-({(2R)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl}amino)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one | | Formula: | C17 H23 F N6 O2 | | SMILES: | C=1(NC(c3c(N=1)n(C2CCCC2)nc3)=O)NC(C(=O)N4CCC(F)C4)C | | InChi: | InChI=1S/C17H23FN6O2/c1-10(16(26)23-7-6-11(18)9-23)20-17-21-14-13(15(25)22-17)8-19-24(14)12-4-2-3-5-12/h8,10-12H,2-7,9H2,1H3,(H2,20,21,22,25)/t10-,11+/m1/s1 | | Synonyms: | 1-cyclopentyl-6-(((R)-1-((S)-3-fluoropyrrolidin-1-yl)-1-oxopropan-2-yl)amino)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one | | Definition date: | 2018-06-21 | | Last modified: | 2021-03-13 | | Release date: | 2019-04-10 | | Identifier: | 1-cyclopentyl-6-({(2R)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl}amino)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one |
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 | | 9UY | | Name: | 3-[5-[[(3~{R},4~{R})-3-ethenyl-4-methyl-5-oxidanylidene-3,4-dihydropyrrol-2-yl]methyl]-2-[[5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid | | Formula: | C33 H38 N4 O6 | | SMILES: | C[CH]1[CH](C=C)C(=NC1=O)Cc2[nH]c(Cc3[nH]c(CC4=NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C | | InChi: | InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,19-20,34-35H,1-2,9-15H2,3-6H3,(H,38,39)(H,40,41)/t19-,20-/m1/s1 | | Synonyms: | Billeverdin IXa, bound form | | Definition date: | 2017-06-13 | | Last modified: | 2021-03-13 | | Release date: | 2017-06-21 | | Identifier: | 3-[5-[[(3~{R},4~{R})-3-ethenyl-4-methyl-5-oxidanylidene-3,4-dihydropyrrol-2-yl]methyl]-2-[[5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid |
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 | | 9Z4 | | Name: | 4-({[3-(propanoylamino)phenyl]methyl}amino)pyrrolo[1,2-b]pyridazine-3-carboxamide | | Formula: | C18 H19 N5 O2 | | SMILES: | c21n(ccc1)ncc(c2NCc3cccc(c3)NC(=O)CC)C(N)=O | | InChi: | InChI=1S/C18H19N5O2/c1-2-16(24)22-13-6-3-5-12(9-13)10-20-17-14(18(19)25)11-21-23-8-4-7-15(17)23/h3-9,11,20H,2,10H2,1H3,(H2,19,25)(H,22,24) | | Synonyms: | 4-({[3-(acryloylamino)phenyl]methyl}amino)pyrrolo[1,2-b]pyridazine-3-carboxamide bound form | | Definition date: | 2017-07-12 | | Last modified: | 2021-03-13 | | Release date: | 2017-10-04 | | Identifier: | 4-({[3-(propanoylamino)phenyl]methyl}amino)pyrrolo[1,2-b]pyridazine-3-carboxamide |
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 | | 4AB | | Name: | 2,4-DIAMINO-6-[2,3-DIHYDROXY-PROP-3-YL]-5,6,7,8-TETRAHYDROPTERIDINE | | Formula: | C9 H16 N6 O2 | | SMILES: | n2c(nc1c(NC(CN1)C(O)C(O)C)c2N)N | | InChi: | InChI=1S/C9H16N6O2/c1-3(16)6(17)4-2-12-8-5(13-4)7(10)14-9(11)15-8/h3-4,6,13,16-17H,2H2,1H3,(H5,10,11,12,14,15)/t3-,4+,6-/m0/s1 | | Synonyms: | 4-AMINO 5,6,7,8-TETRAHYDROBIOPTERIN | | Definition date: | 1999-12-16 | | Last modified: | 2021-03-13 | | Identifier: | (1R,2S)-1-[(6R)-2,4-diamino-5,6,7,8-tetrahydropteridin-6-yl]propane-1,2-diol |
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 | | FC7 | | Name: | Fusicoccin A-THF | | Formula: | C32 H50 O9 | | SMILES: | O5C(OC4C2=C(C(C)C)C1CCOC1C2(C=C3C(COC)CCC3C(C)C4O)C)C(O)C(O)C6OC(OCC56)(C)C | | InChi: | InChI=1S/C32H50O9/c1-15(2)22-19-10-11-37-29(19)32(6)12-20-17(13-36-7)8-9-18(20)16(3)24(33)28(23(22)32)40-30-26(35)25(34)27-21(39-30)14-38-31(4,5)41-27/h12,15-19,21,24-30,33-35H,8-11,13-14H2,1-7H3/b20-12-/t16-,17-,18+,19+,21-,24-,25-,26-,27-,28-,29+,30-,32-/m1/s1 | | Synonyms: | (1S,3aS,4R,5R,6R,7aS,10aS,10bR)-5-hydroxy-1-(methoxymethyl)-4,10b-dimethyl-7-(propan-2-yl)-1,2,3,3a,4,5,6,7a,8,9,10a,10b-dodecahydrocyclopenta[4',5']cycloocta[1',2':4,5]cyclopenta[1,2-b]furan-6-yl 4,6-O-(1-methylethylidene)-alpha-D-glucopyranoside | | Definition date: | 2011-07-06 | | Last modified: | 2021-03-13 | | Identifier: | (1S,3aS,4R,5R,6R,7aS,10aS,10bR,11E)-5-hydroxy-1-(methoxymethyl)-4,10b-dimethyl-7-(propan-2-yl)-1,2,3,3a,4,5,6,7a,8,9,10a,10b-dodecahydrocyclopenta[4',5']cycloocta[1',2':4,5]cyclopenta[1,2-b]furan-6-yl 4,6-O-(1-methylethylidene)-alpha-D-glucopyranoside |
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 | | 1N7 | | Name: | CHAPSO | | Formula: | C32 H59 N2 O8 S | | SMILES: | O=S(=O)(O)CC(O)C[N+](C)(C)CCCNC(=O)CCC(C3CCC2C1C(O)CC4CC(O)CCC4(C)C1CC(O)C23C)C | | InChi: | InChI=1S/C32H58N2O8S/c1-20(7-10-29(39)33-13-6-14-34(4,5)18-23(36)19-43(40,41)42)24-8-9-25-30-26(17-28(38)32(24,25)3)31(2)12-11-22(35)15-21(31)16-27(30)37/h20-28,30,35-38H,6-19H2,1-5H3,(H-,33,39,40,41,42)/p+1/t20-,21+,22-,23?,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1 | | Synonyms: | 2-hydroxy-N,N-dimethyl-3-sulfo-N-(3-{[(3beta,5beta,7beta,12beta)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}propyl)propan-1-aminium | | Definition date: | 2013-04-04 | | Last modified: | 2021-03-13 | | Release date: | 2013-05-01 | | Identifier: | 2-hydroxy-N,N-dimethyl-3-sulfo-N-(3-{[(3beta,5beta,7beta,12beta)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}propyl)propan-1-aminium |
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 | | 1OG | | Name: | 7-alkylidenecephalosporin DCM-1-10, bound form | | Formula: | C16 H21 N O9 S | | SMILES: | O=S1(=O)C(C(=O)OC(C)(C)C)C(C=NC(=C(C1)COC(=O)C)C(=O)O)C=O | | InChi: | InChI=1S/C16H21NO9S/c1-9(19)25-7-11-8-27(23,24)13(15(22)26-16(2,3)4)10(6-18)5-17-12(11)14(20)21/h5-6,10,13H,7-8H2,1-4H3,(H,20,21)/b12-11-,17-5-/t10-,13+/m0/s1 | | Synonyms: | (3Z,5Z,7S,8R)-3-[(acetyloxy)methyl]-8-(tert-butoxycarbonyl)-7-formyl-7,8-dihydro-2H-1,5-thiazocine-4-carboxylic acid 1,1-dioxide | | Definition date: | 2013-04-11 | | Last modified: | 2021-03-13 | | Release date: | 2013-12-04 | | Identifier: | (3Z,5Z,7S,8R)-3-[(acetyloxy)methyl]-8-(tert-butoxycarbonyl)-7-formyl-7,8-dihydro-2H-1,5-thiazocine-4-carboxylic acid 1,1-dioxide |
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 | | 1OH | | Name: | 4-(1-methyl-1-phenylethyl)phenol | | Formula: | C15 H16 O | | SMILES: | Oc1ccc(cc1)C(c2ccccc2)(C)C | | InChi: | InChI=1S/C15H16O/c1-15(2,12-6-4-3-5-7-12)13-8-10-14(16)11-9-13/h3-11,16H,1-2H3 | | Synonyms: | 2-(4'-Hydroxyphenyl)-2-phenylpropane | | Definition date: | 2007-10-11 | | Last modified: | 2021-03-13 | | Identifier: | 4-(1-methyl-1-phenylethyl)phenol |
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 | | 1CR | | Name: | PoPo-2-[4-(2-(4-(methoxy)-1H-1,2,3-triazol-1-yl)ethyl)benzenesulfonamide]-7,12-bis-[3-(4-(methoxy)-1H-1,2,3-triazol-1-yl)propanoic acid]-cryptophane-A | | Formula: | C74 H74 N10 O18 S | | SMILES: | O=C(O)CCn1nnc(c1)COc%14cc%13c%12cc%14OCCOc2c(OC)cc6c(c2)Cc7cc(OC)c8OCCOc4cc(c(cc4OCc3nnn(c3)CCC(=O)O)Cc%11cc(OCCOc5c(OC)cc(c(c5)C6)Cc7c8)c(OCc9nnn(c9)CCc%10ccc(cc%10)S(=O)(=O)N)cc%11C%12)C%13 | | InChi: | InChI=1S/C74H74N10O18S/c1-91-61-26-45-21-49-30-66-63(93-3)28-47(49)22-50-31-65-62(92-2)27-46(50)20-48(45)29-64(61)94-14-17-97-67-32-51-24-55-36-71(101-42-58-39-83(80-77-58)12-9-73(85)86)69(99-19-16-96-66)34-53(55)25-56-37-72(102-43-59-40-84(81-78-59)13-10-74(87)88)68(98-18-15-95-65)33-52(56)23-54(51)35-70(67)100-41-57-38-82(79-76-57)11-8-44-4-6-60(7-5-44)103(75,89)90/h4-7,26-40H,8-25,41-43H2,1-3H3,(H,85,86)(H,87,88)(H2,75,89,90) | | Synonyms: | 3,3'-{[14,21,28-trimethoxy-42-({1-[2-(4-sulfamoylphenyl)ethyl]-1H-1,2,3-triazol-4-yl}methoxy)-9,12,30,33,43,46-hexaoxadecacyclo[20.20.4.3~8,37~.3~16,29~.1~13,17~.1~34,38~.0~3,40~.0~5,49~.0~19,24~.0~26,52~]tetrapentaconta-1(42),2,5,7,13(54),14,16,19,21,23,26,28,34(47),35,37,40,49,51-octadecaene-7,35-diyl]bis(oxymethanediyl-1H-1,2,3-triazole-4,1-diyl)}dipropanoic acid | | Definition date: | 2008-05-12 | | Last modified: | 2021-03-13 | | Identifier: | 3,3'-{[14,21,28-trimethoxy-42-({1-[2-(4-sulfamoylphenyl)ethyl]-1H-1,2,3-triazol-4-yl}methoxy)-9,12,30,33,43,46-hexaoxadecacyclo[20.20.4.3~8,37~.3~16,29~.1~13,17~.1~34,38~.0~3,40~.0~5,49~.0~19,24~.0~26,52~]tetrapentaconta-1(42),2,5,7,13(54),14,16,19,21,23,26,28,34(47),35,37,40,49,51-octadecaene-7,35-diyl]bis(oxymethanediyl-1H-1,2,3-triazole-4,1-diyl)}dipropanoic acid (non-preferred name) |
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 | | 8VX | | Name: | (R)-2-(6-(5-chloro-2-methoxybenzyl)-3-(2,2-dimethylhydrazono)-7-oxo-1,4-diazepan-1-yl)-N-(3-(methylsulfonyl)phenyl)acetamide | | Formula: | C24 H30 Cl N5 O5 S | | SMILES: | COc1ccc(Cl)cc1C[CH]2CNC(CN(CC(=O)Nc3cccc(c3)[S](C)(=O)=O)C2=O)=NN(C)C | | InChi: | InChI=1S/C24H30ClN5O5S/c1-29(2)28-22-14-30(15-23(31)27-19-6-5-7-20(12-19)36(4,33)34)24(32)17(13-26-22)10-16-11-18(25)8-9-21(16)35-3/h5-9,11-12,17H,10,13-15H2,1-4H3,(H,26,28)(H,27,31)/t17-/m1/s1 | | Synonyms: | 2-[(3Z,6R)-6-[(5-chloranyl-2-methoxy-phenyl)methyl]-3-(dimethylhydrazinylidene)-7-oxidanylidene-1,4-diazepan-1-yl]-N-(3-methylsulfonylphenyl)ethanamide | | Definition date: | 2017-10-11 | | Last modified: | 2021-03-13 | | Release date: | 2017-12-06 | | Identifier: | 2-[(3~{Z},6~{R})-6-[(5-chloranyl-2-methoxy-phenyl)methyl]-3-(dimethylhydrazinylidene)-7-oxidanylidene-1,4-diazepan-1-yl]-~{N}-(3-methylsulfonylphenyl)ethanamide |
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 | | 8W6 | | Name: | 4-((R)-1-((R,Z)-6-(5-chloro-2-methoxybenzyl)-3-(ethoxyimino)-7-oxo-1,4-diazepane-1-carboxamido)propyl)benzoic acid | | Formula: | C26 H31 Cl N4 O6 | | SMILES: | CCON=C1CN(C(=O)N[CH](CC)c2ccc(cc2)C(O)=O)C(=O)[CH](CN1)Cc3cc(Cl)ccc3OC | | InChi: | InChI=1S/C26H31ClN4O6/c1-4-21(16-6-8-17(9-7-16)25(33)34)29-26(35)31-15-23(30-37-5-2)28-14-19(24(31)32)12-18-13-20(27)10-11-22(18)36-3/h6-11,13,19,21H,4-5,12,14-15H2,1-3H3,(H,28,30)(H,29,35)(H,33,34)/t19-,21-/m1/s1 | | Synonyms: | 4-[(1R)-1-[[(3Z,6R)-6-[(5-chloranyl-2-methoxy-phenyl)methyl]-3-ethoxyimino-7-oxidanylidene-1,4-diazepan-1-yl]carbonylamino]propyl]benzoic acid | | Definition date: | 2017-10-12 | | Last modified: | 2021-03-13 | | Release date: | 2017-12-27 | | Identifier: | 4-[(1~{R})-1-[[(3~{Z},6~{R})-6-[(5-chloranyl-2-methoxy-phenyl)methyl]-3-ethoxyimino-7-oxidanylidene-1,4-diazepan-1-yl]carbonylamino]propyl]benzoic acid |
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 | | 8YD | | Name: | 1-{4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl}propan-1-one | | Formula: | C23 H22 Cl F N6 O | | SMILES: | c4c5c(c(c2c(Cl)cc3c(N1CCN(C(CC)=O)CC1)ncnc3c2F)c(C)c4)cnn5 | | InChi: | InChI=1S/C23H22ClFN6O/c1-3-18(32)30-6-8-31(9-7-30)23-14-10-16(24)20(21(25)22(14)26-12-27-23)19-13(2)4-5-17-15(19)11-28-29-17/h4-5,10-12H,3,6-9H2,1-2H3,(H,28,29) | | Synonyms: | KRAS(G12C) inhibitor, acrylamide form, bound form | | Definition date: | 2017-03-20 | | Last modified: | 2021-03-13 | | Release date: | 2017-06-28 | | Identifier: | 1-{4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl}propan-1-one |
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 | | 997 | | Name: | 1-[3,3-DIMETHYL-2-(2-METHYLAMINO-PROPIONYLAMINO)-BUTYRYL]-4-PHENOXY-PYRROLIDINE-2-CARBOXYLIC ACID(1,2,3,4-TETRAHYDRO-NAPHTHALEN-1-YL)-AMIDE | | Formula: | C31 H42 N4 O4 | | SMILES: | O=C(N4C(C(=O)NC2c1ccccc1CCC2)CC(Oc3ccccc3)C4)C(NC(=O)C(NC)C)C(C)(C)C | | InChi: | InChI=1S/C31H42N4O4/c1-20(32-5)28(36)34-27(31(2,3)4)30(38)35-19-23(39-22-14-7-6-8-15-22)18-26(35)29(37)33-25-17-11-13-21-12-9-10-16-24(21)25/h6-10,12,14-16,20,23,25-27,32H,11,13,17-19H2,1-5H3,(H,33,37)(H,34,36)/t20-,23-,25+,26-,27+/m0/s1 | | Synonyms: | N-METHYLALANYL-3-METHYLVALYL-4-PHENOXY-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE | | Definition date: | 2004-06-24 | | Last modified: | 2021-03-13 | | Identifier: | N-methyl-L-alanyl-3-methyl-L-valyl-(4S)-4-phenoxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide |
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 | | CUF | | Name: | [2,2'-{(4,5-difluorobenzene-1,2-diyl)bis[(nitrilo-kappaN)methylylidene]}bis{5-[2-(piperidin-1-yl)ethoxy]phenolato-kappaO}(2-)]copper (II) | | Formula: | C34 H38 Cu F2 N4 O4 | | SMILES: | Fc8cc3c(N5=Cc7c(O[Cu]54Oc2cc(OCCN1CCCCC1)ccc2C=N34)cc(OCCN6CCCCC6)cc7)cc8F | | InChi: | InChI=1S/C34H40F2N4O4.Cu/c35-29-21-31(37-23-25-7-9-27(19-33(25)41)43-17-15-39-11-3-1-4-12-39)32(22-30(29)36)38-24-26-8-10-28(20-34(26)42)44-18-16-40-13-5-2-6-14-40 | | Synonyms: | N,N-Bis[4-[[1-(2-ethyl)piperidine]oxy]salicylidene]-4,5-difluoro-1,2-phenylenediamine-Copper (II) | | Definition date: | 2011-03-03 | | Last modified: | 2021-03-13 | | Identifier: | [2,2'-{(4,5-difluorobenzene-1,2-diyl)bis[(nitrilo-kappaN)methylylidene]}bis{5-[2-(piperidin-1-yl)ethoxy]phenolato-kappaO}(2-)]copper |
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 | | CW7 | | Name: | Cotylenin A | | Formula: | C33 H50 O11 | | SMILES: | O4C(C5OC6C(O)C(OC2C1=C(C(C)C)CCC1(C)CC3C(O)(COC)CCC3C(=C)C2O)OC(C46O5)COC)(C7OC7)C | | InChi: | InChI=1S/C33H50O11/c1-16(2)18-8-10-30(4)12-20-19(9-11-32(20,36)15-38-7)17(3)24(34)26(23(18)30)41-28-25(35)27-33(22(40-28)13-37-6)43-29(42-27)31(5,44-33)21-14-39-21/h16,19-22,24-29,34-36H,3,8-15H2,1-2,4-7H3/t19-,20-,21-,22+,24+,25-,26+,27+,28+,29-,30+,31-,32-,33+/m0/s1 | | Synonyms: | (1R,3aR,5R,6R,9aR,10aS)-6-({(1S,2R,4S,5S,6R,8S,9S)-5-hydroxy-2-(methoxymethyl)-9-methyl-9-[(2S)-oxiran-2-yl]-3,7,10,11-tetraoxatricyclo[6.2.1.0~1,6~]undec-4-yl}oxy)-1-(methoxymethyl)-9a-methyl-4-methylidene-7-(propan-2-yl)-1,2,3,3a,4,5,6,8,9,9a,10,10a-dodecahydrodicyclopenta[a,d][8]annulene-1,5-diol | | Definition date: | 2011-07-07 | | Last modified: | 2021-03-13 | | Identifier: | (1R,3aR,5R,6R,9aR,10aS)-6-({(1S,2R,4S,5S,6R,8S,9S)-5-hydroxy-2-(methoxymethyl)-9-methyl-9-[(2S)-oxiran-2-yl]-3,7,10,11-tetraoxatricyclo[6.2.1.0~1,6~]undec-4-yl}oxy)-1-(methoxymethyl)-9a-methyl-4-methylidene-7-(propan-2-yl)-1,2,3,3a,4,5,6,8,9,9a,10,10a-dodecahydrodicyclopenta[a,d][8]annulene-1,5-diol (non-preferred name) |
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 | | 0GM | | Name: | N-[(5S,9S,10S,13S)-9-hydroxy-5,10-bis(2-methylpropyl)-4,7,12,16-tetraoxo-3,6,11,17-tetraazabicyclo[17.3.1]tricosa-1(23),19,21-trien-13-yl]-3-(naphthalen-1-yl)-2-(naphthalen-1-ylmethyl)propanamide | | Formula: | C51 H61 N5 O6 | | SMILES: | O=C6NC(C(O)CC(=O)NC(C(=O)NCc1cccc(c1)CNC(=O)CCC6NC(=O)C(Cc3c2ccccc2ccc3)Cc5c4ccccc4ccc5)CC(C)C)CC(C)C | | InChi: | InChI=1S/C51H61N5O6/c1-32(2)24-44-46(57)29-48(59)54-45(25-33(3)4)50(61)53-31-35-13-9-12-34(26-35)30-52-47(58)23-22-43(51(62)56-44)55-49(60)40(27-38-18-10-16-36-14-5-7-20-41(36)38)28-39-19-11-17-37-15-6-8-21-42(37)39/h5-21,26,32-33,40,43-46,57H,22-25,27-31H2,1-4H3,(H,52,58)(H,53,61)(H,54,59)(H,55,60)(H,56,62)/t43-,44-,45-,46-/m0/s1 | | Synonyms: | CP-129,541 | | Definition date: | 2008-09-14 | | Last modified: | 2021-03-13 | | Identifier: | N-[(5S,9S,10S,13S)-9-hydroxy-5,10-bis(2-methylpropyl)-4,7,12,16-tetraoxo-3,6,11,17-tetraazabicyclo[17.3.1]tricosa-1(23),19,21-trien-13-yl]-3-(naphthalen-1-yl)-2-(naphthalen-1-ylmethyl)propanamide |
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 | | 0JG | | Name: | methyl (2S)-3-{4-amino-7-[(1E)-3-hydroxyprop-1-en-1-yl]-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl}-2-cyanopropanoate | | Formula: | C21 H21 N5 O3 | | SMILES: | O=C(OC)C(C#N)Cc2c(c1c(ncnc1n2/C=C/CO)N)c3ccc(cc3)C | | InChi: | InChI=1S/C21H21N5O3/c1-13-4-6-14(7-5-13)17-16(10-15(11-22)21(28)29-2)26(8-3-9-27)20-18(17)19(23)24-12-25-20/h3-8,12,15,27H,9-10H2,1-2H3,(H2,23,24,25)/b8-3+/t15-/m0/s1 | | Synonyms: | (E)-methyl 3-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-cyanoacrylate | | Definition date: | 2012-01-23 | | Last modified: | 2021-03-13 | | Identifier: | methyl (2S)-3-{4-amino-7-[(1E)-3-hydroxyprop-1-en-1-yl]-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl}-2-cyanopropanoate |
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 | | 0KN | | Name: | (2R)-N-[(2S,3R)-1-(1,3-benzodioxol-5-yl)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxybutan-2-yl]-2-methoxypropanamide | | Formula: | C31 H43 N3 O6 | | SMILES: | O=C(NC(Cc2ccc1OCOc1c2)C(O)CNC4c3c(ncc(c3)CC(C)(C)C)OC5(C4)CCC5)C(OC)C | | InChi: | InChI=1S/C31H43N3O6/c1-19(37-5)28(36)34-23(12-20-7-8-26-27(13-20)39-18-38-26)25(35)17-32-24-15-31(9-6-10-31)40-29-22(24)11-21(16-33-29)14-30(2,3)4/h7-8,11,13,16,19,23-25,32,35H,6,9-10,12,14-15,17-18H2,1-5H3,(H,34,36)/t19-,23+,24+,25-/m1/s1 | | Synonyms: | (2R)-N-((2S,3R)-1-(benzo[d][1,3]dioxol-5-yl)-3-hydroxy-4-((S)-6'-neopentyl-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridine]-4'-ylamino)butan-2-yl)-2-methoxypropanamide | | Definition date: | 2012-02-03 | | Last modified: | 2021-03-13 | | Identifier: | (2R)-N-[(2S,3R)-1-(1,3-benzodioxol-5-yl)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxybutan-2-yl]-2-methoxypropanamide |
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