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4KO
4KO
Name:(6R,7S)-7-({[(cyanomethyl)sulfanyl]acetyl}amino)-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia -1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Formula:C15 H17 N7 O5 S3
SMILES:N#CCSCC(=O)NC3(OC)C(=O)N2C(=C(CSc1nnnn1C)CSC23)C(=O)O
InChi:InChI=1S/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)/t13-,15+/m1/s1
Synonyms:Cefmetazole
Definition date:2013-05-13
Last modified:2020-06-17
Release date:2013-06-05
Identifier:(6R,7S)-7-({[(cyanomethyl)sulfanyl]acetyl}amino)-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
4KR
4KR
Name:7-aminocephalosporanic acid
Formula:C10 H12 N2 O5 S
SMILES:O=C(O)C=1N2C(=O)C(N)C2SCC=1COC(=O)C
InChi:InChI=1S/C10H12N2O5S/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16/h6,9H,2-3,11H2,1H3,(H,15,16)/t6-,9-/m1/s1
Synonyms:(6R,7R)-3-[(acetyloxy)methyl]-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Definition date:2013-05-29
Last modified:2020-06-17
Release date:2013-06-05
Identifier:(6R,7R)-3-[(acetyloxy)methyl]-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
4LS
4LS
Name:1-deoxy-1-[7,8-dimethyl-5-(3-methylbut-2-en-1-yl)-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono -D-ribitol
Formula:C22 H31 N4 O9 P
SMILES:C=12N(c3c(N(CC(C(C(COP(=O)(O)O)O)O)O)C=1NC(=O)NC2=O)cc(C)c(C)c3)CC=C(/C)C
InChi:InChI=1S/C22H31N4O9P/c1-11(2)5-6-25-14-7-12(3)13(4)8-15(14)26(20-18(25)21(30)24-22(31)23-20)9-16(27)19(29)17(28)10-35-36(32,33)34/h5,7-8,16-17,19,27-29H,6,9-10H2,1-4H3,(H2,32,33,34)(H2,23,24,30,31)/t16-,17+,19-/m0/s1
Synonyms:dimethylallyl FMN
Definition date:2015-04-14
Last modified:2020-06-17
Release date:2015-06-17
Identifier:1-deoxy-1-[7,8-dimethyl-5-(3-methylbut-2-en-1-yl)-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono-D-ribitol
4LU
4LU
Name:1-deoxy-5-O-phosphono-1-(3,3,4,5-tetramethyl-9,11-dioxo-2,3,8,9,10,11-hexahydro-7H-quinolino[1,8-fg]pteridin-12-ium-7-y l)-D-ribitol
Formula:C22 H30 N4 O9 P
SMILES:c1c3c4c(c(c1C)C)C(C)(CC=[N+]4C2=C(NC(NC2=O)=O)N3CC(C(C(O)COP(O)(O)=O)O)O)C
InChi:InChI=1S/C22H29N4O9P/c1-10-7-12-16-15(11(10)2)22(3,4)5-6-25(16)17-19(23-21(31)24-20(17)30)26(12)8-13(27)18(29)14(28)9-35-36(32,33)34/h6-7,13-14,18,27-29H,5,8-9H2,1-4H3,(H3-,23,24,30,31,32,33,34)/p+1/t13-,14+,18-/m0/s1
Synonyms:prenylated-FMN iminium form
Definition date:2015-04-14
Last modified:2020-06-17
Release date:2015-06-17
Identifier:1-deoxy-5-O-phosphono-1-(3,3,4,5-tetramethyl-9,11-dioxo-2,3,8,9,10,11-hexahydro-7H-quinolino[1,8-fg]pteridin-12-ium-7-yl)-D-ribitol
4M4
4M4
Name:2-Methoxy-4-vinylphenol
Formula:C9 H10 O2
SMILES:c1(O)c(OC)cc(cc1)C=C
InChi:InChI=1S/C9H10O2/c1-3-7-4-5-8(10)9(6-7)11-2/h3-6,10H,1H2,2H3
Synonyms:4-vinyl guaiacol
Definition date:2015-04-15
Last modified:2020-06-17
Release date:2015-06-17
Identifier:4-ethenyl-2-methoxyphenol
4MJ
4MJ
Name:1-deoxy-5-O-phosphono-1-[(1S)-3,3,4,5-tetramethyl-9,11-dioxo-1-(phenylacetyl)-2,3,8,9,10,11-hexahydro-1H,7H-quinolino[1 ,8-fg]pteridin-7-yl]-D-ribitol
Formula:C30 H37 N4 O10 P
SMILES:c2c5N(C=1NC(NC(C=1N3c5c(c(c2C)C)C(C)(CC3C(=O)Cc4ccccc4)C)=O)=O)CC(C(C(COP(O)(O)=O)O)O)O
InChi:InChI=1S/C30H37N4O10P/c1-15-10-18-24-23(16(15)2)30(3,4)12-19(20(35)11-17-8-6-5-7-9-17)34(24)25-27(31-29(40)32-28(25)39)33(18)13-21(36)26(38)22(37)14-44-45(41,42)43/h5-10,19,21-22,26,36-38H,11-14H2,1-4H3,(H2,41,42,43)(H2,31,32,39,40)/t19-,21-,22+,26-/m0/s1
Synonyms:phenylpyruvate derived adduct to prenylated FMN cofactor
Definition date:2015-04-16
Last modified:2020-06-17
Release date:2015-06-17
Identifier:1-deoxy-5-O-phosphono-1-[(1S)-3,3,4,5-tetramethyl-9,11-dioxo-1-(phenylacetyl)-2,3,8,9,10,11-hexahydro-1H,7H-quinolino[1,8-fg]pteridin-7-yl]-D-ribitol
4ML
4ML
Name:[(2S)-2-methyl-5-oxo-2,5-dihydrofuran-2-yl]acetic acid
Formula:C7 H8 O4
SMILES:O=C1OC(C=C1)(CC(=O)O)C
InChi:InChI=1S/C7H8O4/c1-7(4-5(8)9)3-2-6(10)11-7/h2-3H,4H2,1H3,(H,8,9)/t7-/m1/s1
Synonyms:4-methylmuconolactone
Definition date:2009-05-14
Last modified:2020-06-17
Identifier:[(2S)-2-methyl-5-oxo-2,5-dihydrofuran-2-yl]acetic acid
4MS
4MS
Name:N-({3-[(5S)-5-tert-butyl-1-(3-chloro-4-fluorobenzyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxido-1,2-benzis othiazol-7-yl}methyl)methanesulfonamide
Formula:C24 H25 Cl F N3 O6 S2
SMILES:Fc1ccc(cc1Cl)CN4C(=O)C(C3=NS(=O)(=O)c2c(cccc23)CNS(=O)(=O)C)=C(O)C4C(C)(C)C
InChi:InChI=1S/C24H25ClFN3O6S2/c1-24(2,3)22-20(30)18(23(31)29(22)12-13-8-9-17(26)16(25)10-13)19-15-7-5-6-14(11-27-36(4,32)33)21(15)37(34,35)28-19/h5-10,22,27,30H,11-12H2,1-4H3/t22-/m1/s1
Synonyms:N-{3-[5-tert-Butyl-1-(3-chloro-4-fluoro-benzyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxo-1H-1lambda6-benzo [d]isothiazol-7-ylmethyl}-methanesulfonamide
Definition date:2008-06-10
Last modified:2020-06-17
Identifier:N-({3-[(5S)-5-tert-butyl-1-(3-chloro-4-fluorobenzyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxido-1,2-benzisothiazol-7-yl}methyl)methanesulfonamide
4NB
4NB
Name:4-NITROBENZOIC ACID
Formula:C7 H5 N O4
SMILES:O=[N+]([O-])c1ccc(C(=O)O)cc1
InChi:InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)
Synonyms:PARA NITROBENZOIC ACID
Definition date:2003-07-24
Last modified:2020-06-17
Identifier:4-nitrobenzoic acid
4O6
4O6
Name:(E)-2-(4-chlorophenyl)-N-{(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl}ethenesulfonamide
Formula:C19 H24 Cl N3 O5 S
SMILES:O=C(N1CCOCC1)C(N3C(=O)C(NS(=O)(=O)C=Cc2ccc(Cl)cc2)CC3)C
InChi:InChI=1S/C19H24ClN3O5S/c1-14(18(24)22-9-11-28-12-10-22)23-8-6-17(19(23)25)21-29(26,27)13-7-15-2-4-16(20)5-3-15/h2-5,7,13-14,17,21H,6,8-12H2,1H3/b13-7+/t14-,17-/m0/s1
Synonyms:GTC000406
Definition date:2015-02-13
Last modified:2020-06-17
Release date:2015-09-30
Identifier:(E)-2-(4-chlorophenyl)-N-{(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl}ethenesulfonamide
4O7
4O7
Name:(5S,6R,7R,9R,13cR,14R,16aS)-6-methoxy-5-methyl-7-(methylamino)-6,7,8,9,14,15,16,16a-octahydro-5H,13cH-5,9-epoxy-4b,9a,1 5-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-ol
Formula:C28 H30 N4 O3
SMILES:O1C2n6c4c3n(C1(C(C(C2)NC)OC)C)c8c(c3C7C(c4c5ccccc56)C(NC7)O)cccc8
InChi:InChI=1S/C28H30N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,16-17,20,23,26-27,29-30,33H,12-13H2,1-3H3/t16-,17-,20-,23-,26-,27-,28+/m1/s1
Synonyms:staurosporine
Definition date:2015-04-27
Last modified:2020-06-17
Release date:2016-03-09
Identifier:(5S,6R,7R,9R,13cR,14R,16aS)-6-methoxy-5-methyl-7-(methylamino)-6,7,8,9,14,15,16,16a-octahydro-5H,13cH-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-ol
4OP
4OP
Name:(2S,4S)-2-carboxy-4-hydroxy-1,1-dimethylpyrrolidinium
Formula:C7 H14 N O3
SMILES:O=C(O)C1[N+](C)(C)CC(O)C1
InChi:InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/p+1/t5-,6-/m1/s1
Synonyms:CIS-4OH-D-PROLINE BETAINE
Definition date:2013-01-30
Last modified:2020-06-17
Release date:2013-02-08
Identifier:(2R,4R)-2-carboxy-4-hydroxy-1,1-dimethylpyrrolidinium
4P4
4P4
Name:8-amino-N-[1-(cyclopropylcarbonyl)azetidin-3-yl]-2-(3-fluorophenyl)-1,7-naphthyridine-5-carboxamide
Formula:C22 H20 F N5 O2
SMILES:c1c(F)cccc1c5nc2c(c(cnc2N)C(NC4CN(C(=O)C3CC3)C4)=O)cc5
InChi:InChI=1S/C22H20FN5O2/c23-14-3-1-2-13(8-14)18-7-6-16-17(9-25-20(24)19(16)27-18)21(29)26-15-10-28(11-15)22(30)12-4-5-12/h1-3,6-9,12,15H,4-5,10-11H2,(H2,24,25)(H,26,29)
Synonyms:GNE-495
Definition date:2015-04-30
Last modified:2020-06-17
Release date:2015-09-02
Identifier:8-amino-N-[1-(cyclopropylcarbonyl)azetidin-3-yl]-2-(3-fluorophenyl)-1,7-naphthyridine-5-carboxamide
4P6
4P6
Name:(3E)-3-(thiophen-2-ylmethylidene)-3,4,5,6-tetrahydro-2,3'-bipyridine
Formula:C15 H14 N2 S
SMILES:c1cncc(c1)C=2/C(CCCN=2)=C/c3cccs3
InChi:InChI=1S/C15H14N2S/c1-5-13(11-16-7-1)15-12(4-2-8-17-15)10-14-6-3-9-18-14/h1,3,5-7,9-11H,2,4,8H2/b12-10+
Synonyms:2-thiophenylmethylene anabaseine
Definition date:2015-04-30
Last modified:2020-06-17
Release date:2015-05-13
Identifier:(3E)-3-(thiophen-2-ylmethylidene)-3,4,5,6-tetrahydro-2,3'-bipyridine
4P7
4P7
Name:(3E)-3-(1H-pyrrol-3-ylmethylidene)-3,4,5,6-tetrahydro-2,3'-bipyridine
Formula:C15 H15 N3
SMILES:c1cc(cnc1)C=3C(=Cc2ccnc2)CCCN=3
InChi:InChI=1S/C15H15N3/c1-4-14(11-16-6-1)15-13(3-2-7-18-15)9-12-5-8-17-10-12/h1,4-6,8-11,17H,2-3,7H2/b13-9+
Synonyms:3-pyrrolylmethylene anabaseine
Definition date:2015-04-30
Last modified:2020-06-17
Release date:2015-05-13
Identifier:(3E)-3-(1H-pyrrol-3-ylmethylidene)-3,4,5,6-tetrahydro-2,3'-bipyridine
4PL
4PL
Name:7-hydroxy-6-methylfuro[3,4-c]pyridin-1(3H)-one
Formula:C8 H7 N O3
SMILES:O=C1OCc2c1c(O)c(nc2)C
InChi:InChI=1S/C8H7NO3/c1-4-7(10)6-5(2-9-4)3-12-8(6)11/h2,10H,3H2,1H3
Synonyms:4-Pyridoxolactone
Definition date:2011-05-18
Last modified:2020-06-17
Identifier:7-hydroxy-6-methylfuro[3,4-c]pyridin-1(3H)-one
4PO
4PO
Name:alpha-(4-pyridyl-1-oxide)-N-tert-butylnitrone
Formula:C10 H14 N2 O2
SMILES:CC(C)(C)[N+]([O-])=Cc1cc[n+]([O-])cc1
InChi:InChI=1S/C10H14N2O2/c1-10(2,3)12(14)8-9-4-6-11(13)7-5-9/h4-8H,1-3H3/b12-8-
Synonyms:4-POBN
Definition date:2010-01-21
Last modified:2020-06-17
Identifier:N-tert-butyl-1-(1-oxidanidylpyridin-1-ium-4-yl)methanimine oxide
4PT
4PT
Name:(2R)-3-{[(S)-{[(2S,3R,5S,6S)-2,6-DIHYDROXY-3,4,5-TRIS(PHOSPHONOOXY)CYCLOHEXYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-(1-HYDROXY BUTOXY)PROPYL BUTYRATE
Formula:C17 H36 O22 P4
SMILES:O=P(OC1C(OP(=O)(O)O)C(O)C(OP(=O)(O)OCC(OC(O)CCC)COC(=O)CCC)C(O)C1OP(=O)(O)O)(O)O
InChi:InChI=1S/C17H36O22P4/c1-3-5-10(18)33-7-9(35-11(19)6-4-2)8-34-43(31,32)39-14-12(20)15(36-40(22,23)24)17(38-42(28,29)30)16(13(14)21)37-41(25,26)27/h9,11-17,19-21H,3-8H2,1-2H3,(H,31,32)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)/t9-,11?,12+,13+,14-,15+,16-,17-/m1/s1
Synonyms:DIC4-PHOSPHATIDYLINOSITOL(3,4,5)TRISPHOSPHATE
Definition date:2004-06-21
Last modified:2020-06-17
Identifier:(2R)-3-{[(R)-{[(1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}-2-(1-hydroxybutoxy)propyl butanoate
4PW
4PW
Name:Levoglucosan
Formula:C6 H10 O5
SMILES:OC1C(C2OC(C1O)OC2)O
InChi:InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1
Synonyms:(1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
Definition date:2015-05-05
Last modified:2020-06-17
Release date:2015-09-16
Identifier:(1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (non-preferred name)
4Q1
4Q1
Name:fumitremorgen B
Formula:C27 H33 N3 O5
SMILES:COc1ccc2c(c1)n(c5c2C(C4(C(=O)N3CCCC3C(N4C5C=C(/C)C)=O)O)O)CC=C(C)C
InChi:InChI=1S/C27H33N3O5/c1-15(2)10-12-28-20-14-17(35-5)8-9-18(20)22-23(28)21(13-16(3)4)30-25(32)19-7-6-11-29(19)26(33)27(30,34)24(22)31/h8-10,13-14,19,21,24,31,34H,6-7,11-12H2,1-5H3/t19-,21-,24-,27+/m0/s1
Synonyms:(5aR,6S,12S,14aS)-5a,6-dihydroxy-9-methoxy-11-(3-methylbut-2-en-1-yl)-12-(2-methylprop-1-en-1-yl)-1,2,3,5a,6,11,12,14a- octahydro-5H,14H-pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14-dione
Definition date:2015-05-07
Last modified:2020-06-17
Release date:2015-11-04
Identifier:(5aR,6S,12S,14aS)-5a,6-dihydroxy-9-methoxy-11-(3-methylbut-2-en-1-yl)-12-(2-methylprop-1-en-1-yl)-1,2,3,5a,6,11,12,14a-octahydro-5H,14H-pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14-dione
4ST
4ST
Name:1,2,3,4-TETRAHYDROGEN-STAUROSPORINE
Formula:C28 H30 N4 O3
SMILES:O=C4NCc3c2c1ccccc1n7c2c5n(c6c(c5c34)CCCC6)C8OC7(C)C(OC)C(NC)C8
InChi:InChI=1S/C28H30N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h5,7,9,11,17,20,26,29H,4,6,8,10,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
Synonyms:AFN941
Definition date:2005-03-14
Last modified:2020-06-17
Identifier:(5S,6R,7R,9R)-6-methoxy-5-methyl-7-(methylamino)-6,7,8,9,10,11,12,13,15,16-decahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-one
4TZ
4TZ
Name:4-{[(4-CYANOPHENYL)(4H-1,2,4-TRIAZOL-4-YL)AMINO]METHYL}PHENYL SULFAMATE
Formula:C16 H14 N6 O3 S
SMILES:O=S(=O)(Oc1ccc(cc1)CN(n2cnnc2)c3ccc(C#N)cc3)N
InChi:InChI=1S/C16H14N6O3S/c17-9-13-1-5-15(6-2-13)22(21-11-19-20-12-21)10-14-3-7-16(8-4-14)25-26(18,23)24/h1-8,11-12H,10H2,(H2,18,23,24)
Synonyms:4-[(4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]-4H-[1,2,4]-TRIAZOLE
Definition date:2005-02-01
Last modified:2020-06-17
Identifier:4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]methyl}phenyl sulfamate
4U3
4U3
Name:5-chloro-2'-deoxycytidine 5'-(dihydrogen phosphate)
Formula:C9 H13 Cl N3 O7 P
SMILES:C1(N=C(N)C(Cl)=CN1C2OC(COP(=O)(O)O)C(O)C2)=O
InChi:InChI=1S/C9H13ClN3O7P/c10-4-2-13(9(15)12-8(4)11)7-1-5(14)6(20-7)3-19-21(16,17)18/h2,5-7,14H,1,3H2,(H2,11,12,15)(H2,16,17,18)/t5-,6+,7+/m0/s1
Synonyms:5-Chloro-5'-deoxycytidine
Definition date:2015-05-27
Last modified:2020-06-17
Release date:2015-08-19
Identifier:5-chloro-2'-deoxycytidine 5'-(dihydrogen phosphate)
4UO
4UO
Name:2,3-dihydroxanthosine
Formula:C10 H12 N4 O6
SMILES:O=C1NC(=O)Nc2c1ncn2C3C(C(C(O3)CO)O)O
InChi:InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1
Synonyms:Xanthosine
Definition date:2015-06-01
Last modified:2020-06-17
Release date:2015-07-01
Identifier:2,3-dihydroxanthosine
4V6
4V6
Name:(3R)-7-chloro-2,3,4-trimethyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide
Formula:C10 H13 Cl N2 O2 S
SMILES:c2c1S(N(C(C)N(c1ccc2Cl)C)C)(=O)=O
InChi:InChI=1S/C10H13ClN2O2S/c1-7-12(2)9-5-4-8(11)6-10(9)16(14,15)13(7)3/h4-7H,1-3H3/t7-/m1/s1
Synonyms:BPAM-321
Definition date:2015-06-04
Last modified:2020-06-17
Release date:2016-02-17
Identifier:(3R)-7-chloro-2,3,4-trimethyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide

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數據於2025-12-03公開中

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