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Y08
Y08
Name:(E,2R,3R,4S,5R)-N-[[(3S)-1-cyclopropylcarbonylpiperidin-3-yl]methyl]-2-methoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide
Formula:C22 H38 N2 O6
SMILES:O=C(N1CCCC(CNC(=O)C(OC)C(O)C(O)C(O)/C=C/C(C)(C)C)C1)C2CC2
InChi:InChI=1S/C22H38N2O6/c1-22(2,3)10-9-16(25)17(26)18(27)19(30-4)20(28)23-12-14-6-5-11-24(13-14)21(29)15-7-8-15/h9-10,14-19,25-27H,5-8,11-13H2,1-4H3,(H,23,28)/b10-9+/t14-,16+,17-,18+,19+/m0/s1
Definition date:2010-11-15
Last modified:2012-06-17
Identifier:(2R,3R,4S,5R,6E)-N-{[(3S)-1-(cyclopropylcarbonyl)piperidin-3-yl]methyl}-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide (non-preferred name)
Y10
Y10
Name:(E,2R,3R,4S,5R)-N-(2,3-dihydro-1H-inden-2-yl)-2-methoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide
Formula:C21 H31 N O5
SMILES:O=C(NC2Cc1ccccc1C2)C(OC)C(O)C(O)C(O)/C=C/C(C)(C)C
InChi:InChI=1S/C21H31NO5/c1-21(2,3)10-9-16(23)17(24)18(25)19(27-4)20(26)22-15-11-13-7-5-6-8-14(13)12-15/h5-10,15-19,23-25H,11-12H2,1-4H3,(H,22,26)/b10-9+/t16-,17+,18-,19-/m1/s1
Definition date:2010-11-15
Last modified:2012-06-17
Identifier:(2R,3R,4S,5R,6E)-N-(2,3-dihydro-1H-inden-2-yl)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide (non-preferred name)
Y16
Y16
Name:(E,2R,3R,4S,5R)-N-(2-azanyl-2-oxidanylidene-ethyl)-2-methoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide
Formula:C14 H26 N2 O6
SMILES:O=C(NCC(=O)N)C(OC)C(O)C(O)C(O)/C=C/C(C)(C)C
InChi:InChI=1S/C14H26N2O6/c1-14(2,3)6-5-8(17)10(19)11(20)12(22-4)13(21)16-7-9(15)18/h5-6,8,10-12,17,19-20H,7H2,1-4H3,(H2,15,18)(H,16,21)/b6-5+/t8-,10+,11-,12-/m1/s1
Definition date:2010-11-15
Last modified:2012-06-17
Identifier:(2R,3R,4S,5R,6E)-N-(2-amino-2-oxoethyl)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide (non-preferred name)
I30
I30
Name:N'-[(1E)-1-(1H-benzimidazol-2-yl)ethylidene]-5-bromo-2-hydroxybenzohydrazide
Formula:C16 H13 Br N4 O2
SMILES:Brc1cc(c(O)cc1)C(=O)NN=C(c3nc2ccccc2n3)C
InChi:InChI=1S/C16H13BrN4O2/c1-9(15-18-12-4-2-3-5-13(12)19-15)20-21-16(23)11-8-10(17)6-7-14(11)22/h2-8,22H,1H3,(H,18,19)(H,21,23)/b20-9+
Definition date:2011-07-26
Last modified:2012-06-01
Identifier:N'-[(1E)-1-(1H-benzimidazol-2-yl)ethylidene]-5-bromo-2-hydroxybenzohydrazide
VAE
VAE
Name:3-{[(E)-1-carboxy-2-phenylethenyl]oxy}-2-hydroxybenzoic acid
Formula:C16 H12 O6
SMILES:O=C(O)c2cccc(O/C(C(=O)O)=C/c1ccccc1)c2O
InChi:InChI=1S/C16H12O6/c17-14-11(15(18)19)7-4-8-12(14)22-13(16(20)21)9-10-5-2-1-3-6-10/h1-9,17H,(H,18,19)(H,20,21)/b13-9+
Definition date:2011-05-23
Last modified:2012-05-10
Identifier:3-{[(E)-1-carboxy-2-phenylethenyl]oxy}-2-hydroxybenzoic acid
VCE
VCE
Name:3-{[(E)-1-carboxy-2-cyclopropylethenyl]oxy}-2-hydroxybenzoic acid
Formula:C13 H12 O6
SMILES:O=C(O)c2c(O)c(OC(=CC1CC1)C(=O)O)ccc2
InChi:InChI=1S/C13H12O6/c14-11-8(12(15)16)2-1-3-9(11)19-10(13(17)18)6-7-4-5-7/h1-3,6-7,14H,4-5H2,(H,15,16)(H,17,18)/b10-6+
Definition date:2011-05-23
Last modified:2012-05-10
Identifier:3-{[(E)-1-carboxy-2-cyclopropylethenyl]oxy}-2-hydroxybenzoic acid
0JO
0JO
Name:2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid
Formula:C11 H13 N2 O7 P
SMILES:O=P(O)(O)OCc1cnc(c(O)c1/C=N/C(=C)C(=O)O)C
InChi:InChI=1S/C11H13N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3-4,14H,2,5H2,1H3,(H,15,16)(H2,17,18,19)/b13-4+
Definition date:2012-01-24
Last modified:2012-04-20
Identifier:2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid
LSC
LSC
Name:(4R,7R,18E)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphaheptacos-18-en-1-aminium 4-oxide
Formula:C26 H53 N O7 P
SMILES:O=C(OCC(O)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCC/C=C/CCCCCCCC
InChi:InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/p+1/b13-12+/t25-/m1/s1
Definition date:2011-10-14
Last modified:2012-04-20
Identifier:(4R,7R,18E)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphaheptacos-18-en-1-aminium 4-oxide
33B
33B
Name:3,3'-(E)-diazene-1,2-diylbis{6-[(chloroacetyl)amino]benzenesulfonic acid}
Formula:C16 H14 Cl2 N4 O8 S2
SMILES:ClCC(=O)Nc2ccc(/N=N/c1cc(c(NC(=O)CCl)cc1)S(=O)(=O)O)cc2S(=O)(=O)O
InChi:InChI=1S/C16H14Cl2N4O8S2/c17-7-15(23)19-11-3-1-9(5-13(11)31(25,26)27)21-22-10-2-4-12(20-16(24)8-18)14(6-10)32(28,29)30/h1-6H,7-8H2,(H,19,23)(H,20,24)(H,25,26,27)(H,28,29,30)/b22-21+
Definition date:2012-02-27
Last modified:2012-04-13
Identifier:3,3'-(E)-diazene-1,2-diylbis{6-[(chloroacetyl)amino]benzenesulfonic acid}
SR3
SR3
Name:(2S,3R)-4-(2-amino-2-oxoethoxy)-3-(dihydroxy-lambda~4~-sulfanyl)-3-methyl-4-oxo-2-{[(1E)-3-oxoprop-1-en-1-yl]amino}butanoic acid
Formula:C10 H16 N2 O8 S
SMILES:O=C(O)C(NC=CC=O)C(C(=O)OCC(=O)N)(C)S(O)O
InChi:InChI=1S/C10H16N2O8S/c1-10(21(18)19,9(17)20-5-6(11)14)7(8(15)16)12-3-2-4-13/h2-4,7,12,18-19,21H,5H2,1H3,(H2,11,14)(H,15,16)/b3-2+/t7-,10+/m0/s1
Definition date:2011-05-12
Last modified:2012-03-16
Identifier:(2S,3R)-4-(2-amino-2-oxoethoxy)-3-(dihydroxy-lambda~4~-sulfanyl)-3-methyl-4-oxo-2-{[(1E)-3-oxoprop-1-en-1-yl]amino}butanoic acid (non-preferred name)
SS0
SS0
Name:(8R)-8-[(dimethylamino)methyl]-1-[3-(dimethylamino)propyl]-1,7,8,9-tetrahydrochromeno[5,6-d]imidazol-2-amine
Formula:C18 H29 N5 O
SMILES:n3c2ccc1OCC(Cc1c2n(c3N)CCCN(C)C)CN(C)C
InChi:InChI=1S/C18H29N5O/c1-21(2)8-5-9-23-17-14-10-13(11-22(3)4)12-24-16(14)7-6-15(17)20-18(23)19/h6-7,13H,5,8-12H2,1-4H3,(H2,19,20)/t13-/m1/s1
Definition date:2011-10-06
Last modified:2012-03-16
Identifier:(8R)-8-[(dimethylamino)methyl]-1-[3-(dimethylamino)propyl]-1,7,8,9-tetrahydrochromeno[5,6-d]imidazol-2-amine
DIW
DIW
Name:1-(3-sulfopropyl)-4-[(1E,3E)-3-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)prop-1-en-1-yl]quinolinium
Formula:C26 H29 N2 O3 S
SMILES:O=S(=O)(O)CCC[n+]2c1c(cccc1)c(cc2)C=CC=C4N(c3ccccc3C4(C)C)C
InChi:InChI=1S/C26H28N2O3S/c1-26(2)22-12-5-7-14-24(22)27(3)25(26)15-8-10-20-16-18-28(17-9-19-32(29,30)31)23-13-6-4-11-21(20)23/h4-8,10-16,18H,9,17,19H2,1-3H3/p+1
Definition date:2011-07-28
Last modified:2012-03-16
Identifier:1-(3-sulfopropyl)-4-[(1E,3E)-3-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)prop-1-en-1-yl]quinolinium
ZTX
ZTX
Name:2-((4-(4-HYDROXYPIPERIDIN-1-YL)PHENYL)AMINO)-5,11-DIMETHYL-5H-BENZO[E]PYRIMIDO [5,4-B][1,4]DIAZEPIN-6(11H)-ONE
Formula:C24 H26 N6 O2
SMILES:O=C2c5ccccc5N(c1nc(ncc1N2C)Nc3ccc(cc3)N4CCC(O)CC4)C
InChi:InChI=1S/C24H26N6O2/c1-28-20-6-4-3-5-19(20)23(32)29(2)21-15-25-24(27-22(21)28)26-16-7-9-17(10-8-16)30-13-11-18(31)12-14-30/h3-10,15,18,31H,11-14H2,1-2H3,(H,25,26,27)
Definition date:2011-07-13
Last modified:2012-01-27
Identifier:2-{[4-(4-hydroxypiperidin-1-yl)phenyl]amino}-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
LU1
LU1
Name:4'-fluoro-4,5-dihydroxy-N-{(2E)-3-[(2S,4R,5R)-4-hydroxy-5-(6-methyl-9H-purin-9-yl)tetrahydrofuran-2-yl]prop-2-en-1-yl}biphenyl-3-carboxamide
Formula:C26 H24 F N5 O5
SMILES:Fc1ccc(cc1)c2cc(c(O)c(O)c2)C(=O)NC/C=C/C5OC(n4cnc3c(ncnc34)C)C(O)C5
InChi:InChI=1S/C26H24FN5O5/c1-14-22-24(30-12-29-14)32(13-31-22)26-21(34)11-18(37-26)3-2-8-28-25(36)19-9-16(10-20(33)23(19)35)15-4-6-17(27)7-5-15/h2-7,9-10,12-13,18,21,26,33-35H,8,11H2,1H3,(H,28,36)/b3-2+/t18-,21-,26-/m1/s1
Definition date:2011-04-21
Last modified:2012-01-27
Identifier:4'-fluoro-4,5-dihydroxy-N-{(2E)-3-[(2S,4R,5R)-4-hydroxy-5-(6-methyl-9H-purin-9-yl)tetrahydrofuran-2-yl]prop-2-en-1-yl}biphenyl-3-carboxamide
0C1
0C1
Name:6-(2,5-difluorobenzyl)-N-(methylsulfonyl)-8-(2-oxo-1,2-dihydropyridin-3-yl)-3,6-dihydro-2H-furo[2,3-e]indole-7-carboxamide
Formula:C24 H19 F2 N3 O5 S
SMILES:O=S(=O)(NC(=O)c1n(c4c(c1C2=CC=CNC2=O)c3OCCc3cc4)Cc5cc(F)ccc5F)C
InChi:InChI=1S/C24H19F2N3O5S/c1-35(32,33)28-24(31)21-19(16-3-2-9-27-23(16)30)20-18(7-4-13-8-10-34-22(13)20)29(21)12-14-11-15(25)5-6-17(14)26/h2-7,9,11H,8,10,12H2,1H3,(H,27,30)(H,28,31)
Definition date:2011-11-29
Last modified:2012-01-20
Identifier:6-(2,5-difluorobenzyl)-N-(methylsulfonyl)-8-(2-oxo-1,2-dihydropyridin-3-yl)-3,6-dihydro-2H-furo[2,3-e]indole-7-carboxamide
0C2
0C2
Name:(3S)-6-(2,5-difluorobenzyl)-3-methyl-N-(methylsulfonyl)-8-(2-oxo-1,2-dihydropyridin-3-yl)-3,6-dihydro-2H-furo[2,3-e]indole-7-carboxamide
Formula:C25 H21 F2 N3 O5 S
SMILES:O=S(=O)(NC(=O)c1n(c4c(c1C2=CC=CNC2=O)c3OCC(c3cc4)C)Cc5cc(F)ccc5F)C
InChi:InChI=1S/C25H21F2N3O5S/c1-13-12-35-23-16(13)6-8-19-21(23)20(17-4-3-9-28-24(17)31)22(25(32)29-36(2,33)34)30(19)11-14-10-15(26)5-7-18(14)27/h3-10,13H,11-12H2,1-2H3,(H,28,31)(H,29,32)/t13-/m1/s1
Definition date:2011-11-29
Last modified:2012-01-20
Identifier:(3S)-6-(2,5-difluorobenzyl)-3-methyl-N-(methylsulfonyl)-8-(2-oxo-1,2-dihydropyridin-3-yl)-3,6-dihydro-2H-furo[2,3-e]indole-7-carboxamide
02E
02E
Name:(E,1S)-1-[dihydroxy(diphenoxy)-$l^{5}-phosphanyl]-4-methoxy-but-3-en-1-amine
Formula:C17 H22 N O5 P
SMILES:OP(Oc1ccccc1)(Oc2ccccc2)(O)C(N)CC=COC
InChi:InChI=1S/C17H22NO5P/c1-21-14-8-13-17(18)24(19,20,22-15-9-4-2-5-10-15)23-16-11-6-3-7-12-16/h2-12,14,17,19-20H,13,18H2,1H3/b14-8+/t17-/m0/s1
Definition date:2011-04-06
Last modified:2012-01-13
Identifier:[(1S,3E)-1-amino-4-methoxybut-3-en-1-yl](dihydroxy)diphenoxy-lambda~5~-phosphane
SPS
SPS
Name:SPARSOMYCIN
Formula:C13 H19 N3 O5 S2
SMILES:O=C1NC(=C(C=CC(=O)NC(CS(=O)CSC)CO)C(=O)N1)C
InChi:InChI=1S/C13H19N3O5S2/c1-8-10(12(19)16-13(20)14-8)3-4-11(18)15-9(5-17)6-23(21)7-22-2/h3-4,9,17H,5-7H2,1-2H3,(H,15,18)(H2,14,16,19,20)/b4-3+/t9-,23+/m0/s1
Definition date:2002-08-01
Last modified:2012-01-05
Identifier:(2E)-N-[(1S)-2-hydroxy-1-({(R)-[(methylsulfanyl)methyl]sulfinyl}methyl)ethyl]-3-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)prop-2-enamide
PHW
PHW
Name:N-[(benzyloxy)carbonyl]-beta-phenyl-D-phenylalanyl-N-{(1S,3E)-1-[dihydroxy(diphenoxy)-lambda~5~-phosphanyl]-4-methoxybut-3-en-1-yl}-L-prolinamide
Formula:C45 H48 N3 O9 P
SMILES:O=C(NC(CC=COC)P(Oc1ccccc1)(Oc2ccccc2)(O)O)C6N(C(=O)C(NC(=O)OCc3ccccc3)C(c4ccccc4)c5ccccc5)CCC6
InChi:InChI=1S/C45H48N3O9P/c1-54-32-18-30-40(58(52,53,56-37-25-13-5-14-26-37)57-38-27-15-6-16-28-38)46-43(49)39-29-17-31-48(39)44(50)42(47-45(51)55-33-34-19-7-2-8-20-34)41(35-21-9-3-10-22-35)36-23-11-4-12-24-36/h2-16,18-28,32,39-42,52-53H,17,29-31,33H2,1H3,(H,46,49)(H,47,51)/b32-18+/t39-,40-,42+/m0/s1
Definition date:2001-02-07
Last modified:2012-01-05
Identifier:N-[(benzyloxy)carbonyl]-beta-phenyl-D-phenylalanyl-N-{(1S,3E)-1-[dihydroxy(diphenoxy)-lambda~5~-phosphanyl]-4-methoxybut-3-en-1-yl}-L-prolinamide
TSL
TSL
Name:TRANS-ENAMINE INTERMEDIATE OF SULBACTAM
Formula:C8 H13 N O5 S
SMILES:O=S(O)C(C(NC=CC=O)C(=O)O)(C)C
InChi:InChI=1S/C8H13NO5S/c1-8(2,15(13)14)6(7(11)12)9-4-3-5-10/h3-6,9H,1-2H3,(H,11,12)(H,13,14)/b4-3+/t6-/m0/s1
Definition date:2005-07-28
Last modified:2012-01-05
Identifier:N-[(1E)-3-oxoprop-1-en-1-yl]-3-sulfino-D-valine
5X
5X
Name:5R-(2E-METHYL-3-PHENYL-ALLYL)-3-(BENZENESULFONYLAMINO)-4-OXO-2-THIONOTHIAZOLIDINE
Formula:C19 H18 N2 O3 S3
SMILES:O=S(=O)(NN1C(=O)C(SC1=S)CC(=Cc2ccccc2)C)c3ccccc3
InChi:InChI=1S/C19H18N2O3S3/c1-14(12-15-8-4-2-5-9-15)13-17-18(22)21(19(25)26-17)20-27(23,24)16-10-6-3-7-11-16/h2-12,17,20H,13H2,1H3/b14-12+/t17-/m1/s1
Definition date:2005-09-22
Last modified:2012-01-05
Identifier:N-{(5R)-5-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}benzenesulfonamide
34P
34P
Name:N-(CARBOXYMETHYL)-3-CYCLOHEXYL-D-ALANYL-N-({4-[(E)-AMINO(IMINO)METHYL]-1,3-THIAZOL-2-YL}METHYL)-L-PROLINAMIDE
Formula:C21 H32 N6 O4 S
SMILES:O=C(NCc1nc(cs1)C(=[N@H])N)C3N(C(=O)C(NCC(=O)O)CC2CCCCC2)CCC3
InChi:InChI=1S/C21H32N6O4S/c22-19(23)15-12-32-17(26-15)10-25-20(30)16-7-4-8-27(16)21(31)14(24-11-18(28)29)9-13-5-2-1-3-6-13/h12-14,16,24H,1-11H2,(H3,22,23)(H,25,30)(H,28,29)/t14-,16+/m1/s1
Definition date:2006-01-06
Last modified:2012-01-05
Identifier:N-(carboxymethyl)-3-cyclohexyl-D-alanyl-N-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]-L-prolinamide
MA0
MA0
Name:(1R)-6-HYDROXY-N-METHYL-N-[(1Z)-PROP-2-EN-1-YLIDENE]INDAN-1-AMINIUM
Formula:C13 H16 N O
SMILES:Oc1ccc2c(c1)C([N+](=CC=C)C)CC2
InChi:InChI=1S/C13H15NO/c1-3-8-14(2)13-7-5-10-4-6-11(15)9-12(10)13/h3-4,6,8-9,13H,1,5,7H2,2H3/p+1/b14-8+/t13-/m1/s1
Definition date:2005-11-07
Last modified:2012-01-05
Identifier:(1R)-6-hydroxy-N-methyl-N-[(1E)-prop-2-en-1-ylidene]-2,3-dihydro-1H-inden-1-aminium
3SP
3SP
Name:N-(CARBOXYMETHYL)-3-CYCLOHEXYL-D-ALANYL-N-({5-[(E)-AMINO(IMINO)METHYL]THIEN-2-YL}METHYL)-L-PROLINAMIDE
Formula:C22 H33 N5 O4 S
SMILES:O=C(NCc1sc(cc1)C(=[N@H])N)C3N(C(=O)C(NCC(=O)O)CC2CCCCC2)CCC3
InChi:InChI=1S/C22H33N5O4S/c23-20(24)18-9-8-15(32-18)12-26-21(30)17-7-4-10-27(17)22(31)16(25-13-19(28)29)11-14-5-2-1-3-6-14/h8-9,14,16-17,25H,1-7,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t16-,17+/m1/s1
Definition date:2006-01-06
Last modified:2012-01-05
Identifier:N-(carboxymethyl)-3-cyclohexyl-D-alanyl-N-[(5-carbamimidoylthiophen-2-yl)methyl]-L-prolinamide
EP
EP
Name:EPOTHILONE A
Formula:C26 H39 N O6 S
SMILES:O=C1C(C)C(O)C(C)CCCC3OC3CC(OC(=O)CC(O)C1(C)C)/C(=C/c2nc(sc2)C)C
InChi:InChI=1S/C26H39NO6S/c1-14-8-7-9-19-21(32-19)11-20(15(2)10-18-13-34-17(4)27-18)33-23(29)12-22(28)26(5,6)25(31)16(3)24(14)30/h10,13-14,16,19-22,24,28,30H,7-9,11-12H2,1-6H3/b15-10+/t14-,16+,19+,20-,21-,22-,24-/m0/s1
Definition date:2004-08-01
Last modified:2012-01-05
Identifier:(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

223532

数据于2024-08-07公开中

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