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5BY
5BY
Name:{2-[2-(2-{4-[(1E)-4-{[(2S)-1-{[(1R)-1-(dihydroxyboranyl)-3-methylbutyl]amino}-1-oxo-3-phenylpropan-2-yl]amino}-4-oxobut-1-en-1-yl]-1H-1,2,3-triazol-1-yl}ethoxy)ethoxy]ethoxy}acetic acid
Formula:C28 H42 B N5 O9
SMILES:C(=O)(NC(Cc1ccccc1)C(NC(CC(C)C)B(O)O)=O)C[C@H]=[C@H]c2cn(CCOCCOCCOCC(O)=O)nn2
InChi:InChI=1S/C28H42BN5O9/c1-21(2)17-25(29(39)40)31-28(38)24(18-22-7-4-3-5-8-22)30-26(35)10-6-9-23-19-34(33-32-23)11-12-41-13-14-42-15-16-43-20-27(36)37/h3-9,19,21,24-25,39-40H,10-18,20H2,1-2H3,(H,30,35)(H,31,38)(H,36,37)/b9-6+/t24-,25-/m0/s1
Definition date:2015-09-04
Last modified:2015-10-23
Release date:2015-10-28
Identifier:{2-[2-(2-{4-[(1E)-4-{[(2S)-1-{[(1R)-1-(dihydroxyboranyl)-3-methylbutyl]amino}-1-oxo-3-phenylpropan-2-yl]amino}-4-oxobut-1-en-1-yl]-1H-1,2,3-triazol-1-yl}ethoxy)ethoxy]ethoxy}acetic acid
5BW
5BW
Name:(2E)-1-(2-hydroxyphenyl)-3-[(1R,4R)-5-(pyridin-2-yl)-2,5-diazabicyclo[2.2.1]hept-2-yl]prop-2-en-1-one
Formula:C19 H19 N3 O2
SMILES:c1cccnc1N2CC3CC2CN3[C@H]=CC(=O)c4c(cccc4)O
InChi:InChI=1S/C19H19N3O2/c23-17-6-2-1-5-16(17)18(24)8-10-21-12-15-11-14(21)13-22(15)19-7-3-4-9-20-19/h1-10,14-15,23H,11-13H2/b10-8+/t14-,15-/m1/s1
Definition date:2015-09-03
Last modified:2015-10-09
Release date:2015-10-14
Identifier:(2E)-1-(2-hydroxyphenyl)-3-[(1R,4R)-5-(pyridin-2-yl)-2,5-diazabicyclo[2.2.1]hept-2-yl]prop-2-en-1-one
2XW
2XW
Name:prop-2-en-1-yl 2-(acetylamino)-4-O-(3-O-{[1-(5-amino-1H-1,2,4-triazol-3-yl)-1H-1,2,3-triazol-4-yl]methyl}-beta-D-galactopyranosyl)-2-deoxy-beta-D-glucopyranoside
Formula:C22 H34 N8 O11
SMILES:O=C(NC4C(O)C(OC3OC(C(O)C(OCc2nnn(c1nc(N)nn1)c2)C3O)CO)C(OC4OC/C=C)CO)C
InChi:InChI=1S/C22H34N8O11/c1-3-4-37-19-13(24-9(2)33)15(35)17(12(7-32)40-19)41-20-16(36)18(14(34)11(6-31)39-20)38-8-10-5-30(29-26-10)22-25-21(23)27-28-22/h3,5,11-20,31-32,34-36H,1,4,6-8H2,2H3,(H,24,33)(H3,23,25,27,28)/t11-,12-,13-,14+,15-,16-,17-,18+,19-,20+/m1/s1
Definition date:2014-04-09
Last modified:2015-10-02
Release date:2015-10-07
Identifier:prop-2-en-1-yl 2-(acetylamino)-4-O-(3-O-{[1-(5-amino-1H-1,2,4-triazol-3-yl)-1H-1,2,3-triazol-4-yl]methyl}-beta-D-galactopyranosyl)-2-deoxy-beta-D-glucopyranoside
BC9
BC9
Name:(1R,2R)-2-[(2S,6E,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxooxacyclooctadec-6-en-2-yl]cyclobutanecarboxylic acid
Formula:C27 H43 N O6
SMILES:O=C(O)C1CCC1C2OC(=O)CC(O)C(C)CC(C)CC(C)CC(C(O)C(C#N)=CCCC2)C
InChi:InChI=1S/C27H43NO6/c1-16-11-17(2)13-19(4)26(31)20(15-28)7-5-6-8-24(21-9-10-22(21)27(32)33)34-25(30)14-23(29)18(3)12-16/h7,16-19,21-24,26,29,31H,5-6,8-14H2,1-4H3,(H,32,33)/b20-7+/t16-,17+,18-,19-,21+,22+,23-,24-,26+/m0/s1
Definition date:2014-06-24
Last modified:2015-09-25
Release date:2015-09-30
Identifier:(1R,2R)-2-[(2S,6E,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxooxacyclooctadec-6-en-2-yl]cyclobutanecarboxylic acid
3SW
3SW
Name:(2E,4E,6Z,8E)-8-[3-cyclopropyl-2-(3-methylbutyl)cyclohex-2-en-1-ylidene]-3,7-dimethylocta-2,4,6-trienoic acid
Formula:C24 H34 O2
SMILES:O=C(O)C=C(C=CC=C(/C=C1/C(=C(CCC1)C2CC2)CCC(C)C)C)C
InChi:InChI=1S/C24H34O2/c1-17(2)11-14-23-21(9-6-10-22(23)20-12-13-20)15-18(3)7-5-8-19(4)16-24(25)26/h5,7-8,15-17,20H,6,9-14H2,1-4H3,(H,25,26)/b8-5+,18-7-,19-16+,21-15+
Definition date:2014-10-21
Last modified:2015-09-18
Release date:2015-09-23
Identifier:(2E,4E,6Z,8E)-8-[3-cyclopropyl-2-(3-methylbutyl)cyclohex-2-en-1-ylidene]-3,7-dimethylocta-2,4,6-trienoic acid
5D7
5D7
Name:prop-2-en-1-yl 2-[(1S)-1-amino-4-carbamimidamidobutyl]-1,3-thiazole-4-carboxylate
Formula:C12 H19 N5 O2 S
SMILES:O=C(OC[C@H]=C)c1csc(n1)C(CCCN/C(N)=N)N
InChi:InChI=1S/C12H19N5O2S/c1-2-6-19-11(18)9-7-20-10(17-9)8(13)4-3-5-16-12(14)15/h2,7-8H,1,3-6,13H2,(H4,14,15,16)/t8-/m0/s1
Definition date:2015-09-08
Last modified:2015-09-18
Release date:2015-09-23
Identifier:prop-2-en-1-yl 2-[(1S)-1-amino-4-carbamimidamidobutyl]-1,3-thiazole-4-carboxylate
3SV
3SV
Name:(3S,7S,8E)-8-[3-ethyl-2-(3-methylbutyl)cyclohex-2-en-1-ylidene]-3,7-dimethyloctanoic acid
Formula:C23 H40 O2
SMILES:O=C(O)CC(C)CCCC(C=C1C(=C(CC)CCC1)CCC(C)C)C
InChi:InChI=1S/C23H40O2/c1-6-20-11-8-12-21(22(20)14-13-17(2)3)15-18(4)9-7-10-19(5)16-23(24)25/h15,17-19H,6-14,16H2,1-5H3,(H,24,25)/b21-15+/t18-,19-/m0/s1
Definition date:2014-10-21
Last modified:2015-09-11
Release date:2015-09-16
Identifier:(3S,7S,8E)-8-[3-ethyl-2-(3-methylbutyl)cyclohex-2-en-1-ylidene]-3,7-dimethyloctanoic acid
3T2
3T2
Name:(2E,4E,6Z,8E)-3,7-dimethyl-8-[2-(3-methylbutyl)-3-(propan-2-yl)cyclohex-2-en-1-ylidene]octa-2,4,6-trienoic acid
Formula:C24 H36 O2
SMILES:O=C(O)C=C(C=CC=C(/C=C1/C(=C(C(C)C)CCC1)CCC(C)C)C)C
InChi:InChI=1S/C24H36O2/c1-17(2)13-14-23-21(11-8-12-22(23)18(3)4)15-19(5)9-7-10-20(6)16-24(25)26/h7,9-10,15-18H,8,11-14H2,1-6H3,(H,25,26)/b10-7+,19-9-,20-16+,21-15+
Definition date:2014-10-22
Last modified:2015-09-11
Release date:2015-09-16
Identifier:(2E,4E,6Z,8E)-3,7-dimethyl-8-[2-(3-methylbutyl)-3-(propan-2-yl)cyclohex-2-en-1-ylidene]octa-2,4,6-trienoic acid
57T
57T
Name:(2E,2'Z)-2,2'-disulfanediylbis[3-(4-iodophenyl)prop-2-enoic acid]
Formula:C18 H12 I2 O4 S2
SMILES:c1c(ccc(c1)I)[C@H]=C(C(O)=O)SSC(C(O)=O)=[C@H]c2ccc(cc2)I
InChi:InChI=1S/C18H12I2O4S2/c19-13-5-1-11(2-6-13)9-15(17(21)22)25-26-16(18(23)24)10-12-3-7-14(20)8-4-12/h1-10H,(H,21,22)(H,23,24)/b15-9-,16-10+
Definition date:2015-08-12
Last modified:2015-08-28
Release date:2015-09-02
Identifier:(2E,2'Z)-2,2'-disulfanediylbis[3-(4-iodophenyl)prop-2-enoic acid]
4QA
4QA
Name:4-(cyclohexylamino)-1-(3-fluorophenyl)-8-[3-(propan-2-yloxy)benzyl]-1,3,8-triazaspiro[4.5]dec-3-en-2-one
Formula:C29 H37 F N4 O2
SMILES:C24(CCN(Cc1cc(ccc1)OC(C)C)CC2)C(NC3CCCCC3)=NC(N4c5cccc(c5)F)=O
InChi:InChI=1S/C29H37FN4O2/c1-21(2)36-26-13-6-8-22(18-26)20-33-16-14-29(15-17-33)27(31-24-10-4-3-5-11-24)32-28(35)34(29)25-12-7-9-23(30)19-25/h6-9,12-13,18-19,21,24H,3-5,10-11,14-17,20H2,1-2H3,(H,31,32,35)
Definition date:2015-05-08
Last modified:2015-07-31
Release date:2015-08-05
Identifier:4-(cyclohexylamino)-1-(3-fluorophenyl)-8-[3-(propan-2-yloxy)benzyl]-1,3,8-triazaspiro[4.5]dec-3-en-2-one
4QD
4QD
Name:8-(3-{[(2S)-1-aminopropan-2-yl]oxy}benzyl)-4-(cyclohexylamino)-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one
Formula:C29 H38 F N5 O2
SMILES:C23(CCN(Cc1cc(ccc1)OC(C)CN)CC2)N(C(N=C3NC4CCCCC4)=O)c5cccc(c5)F
InChi:InChI=1S/C29H38FN5O2/c1-21(19-31)37-26-12-5-7-22(17-26)20-34-15-13-29(14-16-34)27(32-24-9-3-2-4-10-24)33-28(36)35(29)25-11-6-8-23(30)18-25/h5-8,11-12,17-18,21,24H,2-4,9-10,13-16,19-20,31H2,1H3,(H,32,33,36)/t21-/m0/s1
Definition date:2015-05-08
Last modified:2015-07-31
Release date:2015-08-05
Identifier:8-(3-{[(2S)-1-aminopropan-2-yl]oxy}benzyl)-4-(cyclohexylamino)-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one
4QF
4QF
Name:(5R,7S)-8-benzyl-4-(cyclohexylamino)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one
Formula:C27 H33 F N4 O
SMILES:C1CN(C(C)CC13C(NC2CCCCC2)=NC(N3c4cccc(c4)F)=O)Cc5ccccc5
InChi:InChI=1S/C27H33FN4O/c1-20-18-27(15-16-31(20)19-21-9-4-2-5-10-21)25(29-23-12-6-3-7-13-23)30-26(33)32(27)24-14-8-11-22(28)17-24/h2,4-5,8-11,14,17,20,23H,3,6-7,12-13,15-16,18-19H2,1H3,(H,29,30,33)/t20-,27+/m0/s1
Definition date:2015-05-08
Last modified:2015-07-31
Release date:2015-08-05
Identifier:(5R,7S)-8-benzyl-4-(cyclohexylamino)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one
K76
K76
Name:(2E)-3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
Formula:C16 H10 F8 N4 O
SMILES:O=C(C=C/n1nc(nc1)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)N3CC(F)(F)C3
InChi:InChI=1S/C16H10F8N4O/c17-14(18)6-27(7-14)12(29)1-2-28-8-25-13(26-28)9-3-10(15(19,20)21)5-11(4-9)16(22,23)24/h1-5,8H,6-7H2/b2-1+
Definition date:2014-11-07
Last modified:2015-07-10
Release date:2015-07-15
Identifier:(2E)-3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
XJO
XJO
Name:(3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl 2-[(dimethylamino)methyl]benzoate
Formula:C27 H39 N O5
SMILES:O=C2OC(C(C=CC(=O)C(CC(C)C(OC(=O)c1ccccc1CN(C)C)C2C)C)C)CC
InChi:InChI=1S/C27H39NO5/c1-8-24-17(2)13-14-23(29)18(3)15-19(4)25(20(5)26(30)32-24)33-27(31)22-12-10-9-11-21(22)16-28(6)7/h9-14,17-20,24-25H,8,15-16H2,1-7H3/b14-13+/t17-,18-,19+,20-,24-,25+/m1/s1
Definition date:2014-05-22
Last modified:2015-06-12
Release date:2015-06-17
Identifier:(3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl 2-[(dimethylamino)methyl]benzoate
KP3
KP3
Name:5'-O-({1-[(2E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-2-methylbut-2-en-1-yl]-1H-1,2,3-triazol-4-yl}methyl)adenosine
Formula:C28 H32 N8 O8
SMILES:O=C2c1c(O)c(c(c(c1CO2)C)OC)CC=C(/C)Cn3cc(nn3)COCC6C(O)C(C(n4cnc5c4ncnc5N)O6)O
InChi:InChI=1S/C28H32N8O8/c1-13(4-5-16-21(37)19-17(9-43-28(19)40)14(2)24(16)41-3)6-35-7-15(33-34-35)8-42-10-18-22(38)23(39)27(44-18)36-12-32-20-25(29)30-11-31-26(20)36/h4,7,11-12,18,22-23,27,37-39H,5-6,8-10H2,1-3H3,(H2,29,30,31)/b13-4+/t18-,22-,23-,27-/m1/s1
Definition date:2015-05-12
Last modified:2015-06-12
Release date:2015-06-17
Identifier:5'-O-({1-[(2E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-2-methylbut-2-en-1-yl]-1H-1,2,3-triazol-4-yl}methyl)adenosine
4LR
4LR
Name:Dimethylallyl monophosphate
Formula:C5 H11 O4 P
SMILES:OP(OCC=C(C)C)(O)=O
InChi:InChI=1S/C5H11O4P/c1-5(2)3-4-9-10(6,7)8/h3H,4H2,1-2H3,(H2,6,7,8)
Definition date:2015-04-13
Last modified:2015-06-12
Release date:2015-06-17
Identifier:3-methylbut-2-en-1-yl dihydrogen phosphate
4QO
4QO
Name:2-chloro-N,N-dimethyl-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]benzamide
Formula:C22 H26 Cl N3 O2
SMILES:c2c(NC(NC(C)(C)c1cc(ccc1)/C(C)=C)=O)cc(C(=O)N(C)C)c(c2)Cl
InChi:InChI=1S/C22H26ClN3O2/c1-14(2)15-8-7-9-16(12-15)22(3,4)25-21(28)24-17-10-11-19(23)18(13-17)20(27)26(5)6/h7-13H,1H2,2-6H3,(H2,24,25,28)
Definition date:2015-05-12
Last modified:2015-06-12
Release date:2015-06-17
Identifier:2-chloro-N,N-dimethyl-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]benzamide
3XO
3XO
Name:2-chloro-4-{[2-(4-methylpiperazin-1-yl)-3,4-dioxocyclobut-1-en-1-yl]amino}phenyl alpha-D-mannopyranoside
Formula:C21 H26 Cl N3 O8
SMILES:O=C2C(N1CCN(C)CC1)=C(C2=O)Nc4ccc(OC3OC(C(O)C(O)C3O)CO)c(Cl)c4
InChi:InChI=1S/C21H26ClN3O8/c1-24-4-6-25(7-5-24)15-14(17(28)18(15)29)23-10-2-3-12(11(22)8-10)32-21-20(31)19(30)16(27)13(9-26)33-21/h2-3,8,13,16,19-21,23,26-27,30-31H,4-7,9H2,1H3/t13-,16-,19+,20+,21+/m1/s1
Definition date:2014-12-06
Last modified:2015-05-15
Release date:2015-05-20
Identifier:2-chloro-4-{[2-(4-methylpiperazin-1-yl)-3,4-dioxocyclobut-1-en-1-yl]amino}phenyl alpha-D-mannopyranoside
4P0
4P0
Name:1-[(1R,6R)-9-azabicyclo[4.2.1]non-2-en-2-yl]ethanone
Formula:C10 H15 N O
SMILES:C(C)(C=1C2CCC(CCC=1)N2)=O
InChi:InChI=1S/C10H15NO/c1-7(12)9-4-2-3-8-5-6-10(9)11-8/h4,8,10-11H,2-3,5-6H2,1H3/t8-,10-/m1/s1
Definition date:2015-04-30
Last modified:2015-05-08
Release date:2015-05-13
Identifier:1-[(1R,6R)-9-azabicyclo[4.2.1]non-2-en-2-yl]ethanone
OMA
OMA
Name:10-{(1R,2R)-2-[(2E)-hex-2-en-1-yl]cyclopropyl}decanoic acid
Formula:C19 H34 O2
SMILES:O=C(O)CCCCCCCCCC1CC1C/C=C/CCC
InChi:InChI=1S/C19H34O2/c1-2-3-4-10-13-17-16-18(17)14-11-8-6-5-7-9-12-15-19(20)21/h4,10,17-18H,2-3,5-9,11-16H2,1H3,(H,20,21)/b10-4+/t17-,18+/m0/s1
Definition date:2014-05-07
Last modified:2015-05-01
Release date:2015-05-06
Identifier:10-{(1R,2R)-2-[(2E)-hex-2-en-1-yl]cyclopropyl}decanoic acid
QHA
QHA
Name:(3R,3aS,4R,6aR)-4-[(2-fluoroprop-2-en-1-yl)oxy]hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate
Formula:C32 H41 F N4 O9 S
SMILES:O=S(=O)(c2cc1oc(nc1cc2)NC)N(CC(C)C)CC(O)C(NC(=O)OC3C4C(OCC(F)=C)COC4OC3)Cc5ccccc5
InChi:InChI=1S/C32H41FN4O9S/c1-19(2)14-37(47(40,41)22-10-11-23-26(13-22)45-31(34-4)35-23)15-25(38)24(12-21-8-6-5-7-9-21)36-32(39)46-28-18-44-30-29(28)27(17-43-30)42-16-20(3)33/h5-11,13,19,24-25,27-30,38H,3,12,14-18H2,1-2,4H3,(H,34,35)(H,36,39)/t24-,25+,27-,28-,29-,30+/m0/s1
Definition date:2015-02-04
Last modified:2015-05-01
Release date:2015-05-06
Identifier:(3R,3aS,4R,6aR)-4-[(2-fluoroprop-2-en-1-yl)oxy]hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate
3LB
3LB
Name:(3R,4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-4-formyl-1-[({3-[(5R)-5-hydroxy-4-oxo-4,5-dihydropyridin-2-yl]-4-[3-(methylsulfonyl)propyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}sulfonyl)amino]-10,10-dimethyl-1,6-dioxo-3-(prop-2-en-1-yl)-9-oxa-2,5,8-triazaundec-7-en-11-oic acid
Formula:C27 H34 N10 O13 S3
SMILES:O=S(=O)(C)CCCN2C(=O)N(N=C2C=1N=CC(O)C(=O)C=1)S(=O)(=O)NC(=O)NC(CC=C)C(C=O)NC(=O)C(=NOC(C(=O)O)(C)C)/c3nc(sc3)N
InChi:InChI=1S/C27H34N10O13S3/c1-5-7-14(16(12-38)30-22(41)20(17-13-51-24(28)31-17)34-50-27(2,3)23(42)43)32-25(44)35-53(48,49)37-26(45)36(8-6-9-52(4,46)47)21(33-37)15-10-18(39)19(40)11-29-15/h5,10-14,16,19,40H,1,6-9H2,2-4H3,(H2,28,31)(H,30,41)(H,42,43)(H2,32,35,44)/b34-20-/t14-,16-,19-/m1/s1
Definition date:2014-09-12
Last modified:2015-04-17
Release date:2015-04-22
Identifier:(3R,4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-4-formyl-1-[({3-[(5R)-5-hydroxy-4-oxo-4,5-dihydropyridin-2-yl]-4-[3-(methylsulfonyl)propyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}sulfonyl)amino]-10,10-dimethyl-1,6-dioxo-3-(prop-2-en-1-yl)-9-oxa-2,5,8-triazaundec-7-en-11-oic acid
3LC
3LC
Name:(3S,4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-3-ethenyl-4-formyl-1-[({3-(5-hydroxy-4-oxo-3,4-dihydropyridin-2-yl)-4-[3-(methylsulfonyl)propyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}sulfonyl)amino]-10,10-dimethyl-1,6-dioxo-9-oxa-2,5,8-triazaundec-7-en-11-oic acid
Formula:C26 H32 N10 O13 S3
SMILES:O=S(=O)(C)CCCN2C(=O)N(N=C2C1=NC=C(O)C(=O)C1)S(=O)(=O)NC(=O)NC(C=C)C(C=O)NC(=O)C(=NOC(C(=O)O)(C)C)/c3nc(sc3)N
InChi:InChI=1S/C26H32N10O13S3/c1-5-13(15(11-37)29-21(40)19(16-12-50-23(27)30-16)33-49-26(2,3)22(41)42)31-24(43)34-52(47,48)36-25(44)35(7-6-8-51(4,45)46)20(32-36)14-9-17(38)18(39)10-28-14/h5,10-13,15,39H,1,6-9H2,2-4H3,(H2,27,30)(H,29,40)(H,41,42)(H2,31,34,43)/b33-19-/t13-,15+/m0/s1
Definition date:2014-09-12
Last modified:2015-04-17
Release date:2015-04-22
Identifier:(3S,4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-3-ethenyl-4-formyl-1-[({3-(5-hydroxy-4-oxo-3,4-dihydropyridin-2-yl)-4-[3-(methylsulfonyl)propyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}sulfonyl)amino]-10,10-dimethyl-1,6-dioxo-9-oxa-2,5,8-triazaundec-7-en-11-oic acid
3LE
3LE
Name:(3S,4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-4-formyl-1-[({3-(5-hydroxy-4-oxo-3,4-dihydropyridin-2-yl)-4-[3-(methylsulfonyl)propyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}sulfonyl)amino]-3,10,10-trimethyl-1,6-dioxo-9-oxa-2,5,8-triazaundec-7-en-11-oic acid
Formula:C25 H32 N10 O13 S3
SMILES:O=S(=O)(C)CCCN2C(=O)N(N=C2C1=NC=C(O)C(=O)C1)S(=O)(=O)NC(=O)NC(C)C(C=O)NC(=O)C(=NOC(C(=O)O)(C)C)/c3nc(sc3)N
InChi:InChI=1S/C25H32N10O13S3/c1-12(14(10-36)29-20(39)18(15-11-49-22(26)30-15)32-48-25(2,3)21(40)41)28-23(42)33-51(46,47)35-24(43)34(6-5-7-50(4,44)45)19(31-35)13-8-16(37)17(38)9-27-13/h9-12,14,38H,5-8H2,1-4H3,(H2,26,30)(H,29,39)(H,40,41)(H2,28,33,42)/b32-18-/t12-,14+/m0/s1
Definition date:2014-09-12
Last modified:2015-04-17
Release date:2015-04-22
Identifier:(3S,4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-4-formyl-1-[({3-(5-hydroxy-4-oxo-3,4-dihydropyridin-2-yl)-4-[3-(methylsulfonyl)propyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}sulfonyl)amino]-3,10,10-trimethyl-1,6-dioxo-9-oxa-2,5,8-triazaundec-7-en-11-oic acid
A6V
A6V
Name:(1R)-3-amino-1-{3-[(2,6,6-trimethylcyclohex-1-en-1-yl)methoxy]phenyl}propan-1-ol
Formula:C19 H29 N O2
SMILES:OC(c2cc(OCC1=C(C)CCCC1(C)C)ccc2)CCN
InChi:InChI=1S/C19H29NO2/c1-14-6-5-10-19(2,3)17(14)13-22-16-8-4-7-15(12-16)18(21)9-11-20/h4,7-8,12,18,21H,5-6,9-11,13,20H2,1-3H3/t18-/m1/s1
Definition date:2014-11-12
Last modified:2015-04-10
Release date:2015-04-15
Identifier:(1R)-3-amino-1-{3-[(2,6,6-trimethylcyclohex-1-en-1-yl)methoxy]phenyl}propan-1-ol

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