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FTD
FTD
Name:[(2R,5S)-5-(4-amino-5-fluoro-2-oxo-3,6-dihydropyrimidin-1(2H)-yl)-1,3-oxathiolan-2-yl]methyl trihydrogen diphosphate
Formula:C8 H14 F N3 O9 P2 S
SMILES:O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=C(F)C1)N)CS2
InChi:InChI=1S/C8H14FN3O9P2S/c9-4-1-12(8(13)11-7(4)10)5-3-24-6(20-5)2-19-23(17,18)21-22(14,15)16/h5-6H,1-3,10H2,(H,11,13)(H,17,18)(H2,14,15,16)/t5-,6+/m0/s1
Definition date:2012-01-06
Last modified:2014-08-22
Release date:2014-08-27
Identifier:[(2R,5S)-5-(4-amino-5-fluoro-2-oxo-3,6-dihydropyrimidin-1(2H)-yl)-1,3-oxathiolan-2-yl]methyl trihydrogen diphosphate
2DH
2DH
Name:[5-methoxy-2-({[4-(trifluoromethyl)phenyl]sulfonyl}carbamoyl)-1H-indol-1-yl]acetic acid
Formula:C19 H15 F3 N2 O6 S
SMILES:FC(F)(F)c1ccc(cc1)S(=O)(=O)NC(=O)c3cc2cc(OC)ccc2n3CC(=O)O
InChi:InChI=1S/C19H15F3N2O6S/c1-30-13-4-7-15-11(8-13)9-16(24(15)10-17(25)26)18(27)23-31(28,29)14-5-2-12(3-6-14)19(20,21)22/h2-9H,10H2,1H3,(H,23,27)(H,25,26)
Definition date:2013-09-25
Last modified:2014-08-22
Release date:2014-08-27
Identifier:[5-methoxy-2-({[4-(trifluoromethyl)phenyl]sulfonyl}carbamoyl)-1H-indol-1-yl]acetic acid
2DJ
2DJ
Name:(2-{[(4-tert-butylphenyl)sulfonyl]carbamoyl}-5-methoxy-1H-indol-1-yl)acetic acid
Formula:C22 H24 N2 O6 S
SMILES:O=S(=O)(c1ccc(cc1)C(C)(C)C)NC(=O)c3cc2cc(OC)ccc2n3CC(=O)O
InChi:InChI=1S/C22H24N2O6S/c1-22(2,3)15-5-8-17(9-6-15)31(28,29)23-21(27)19-12-14-11-16(30-4)7-10-18(14)24(19)13-20(25)26/h5-12H,13H2,1-4H3,(H,23,27)(H,25,26)
Definition date:2013-09-25
Last modified:2014-08-22
Release date:2014-08-27
Identifier:(2-{[(4-tert-butylphenyl)sulfonyl]carbamoyl}-5-methoxy-1H-indol-1-yl)acetic acid
2DK
2DK
Name:{5-methoxy-2-[(morpholin-4-ylsulfonyl)carbamoyl]-1H-indol-1-yl}acetic acid
Formula:C16 H19 N3 O7 S
SMILES:O=S(=O)(N1CCOCC1)NC(=O)c3cc2cc(OC)ccc2n3CC(=O)O
InChi:InChI=1S/C16H19N3O7S/c1-25-12-2-3-13-11(8-12)9-14(19(13)10-15(20)21)16(22)17-27(23,24)18-4-6-26-7-5-18/h2-3,8-9H,4-7,10H2,1H3,(H,17,22)(H,20,21)
Definition date:2013-09-25
Last modified:2014-08-22
Release date:2014-08-27
Identifier:{5-methoxy-2-[(morpholin-4-ylsulfonyl)carbamoyl]-1H-indol-1-yl}acetic acid
2DN
2DN
Name:[2-({[5-(acetylamino)-1,3,4-thiadiazol-2-yl]sulfonyl}carbamoyl)-5-methoxy-1H-indol-1-yl]acetic acid
Formula:C16 H15 N5 O7 S2
SMILES:O=S(=O)(c1nnc(s1)NC(=O)C)NC(=O)c3cc2cc(OC)ccc2n3CC(=O)O
InChi:InChI=1S/C16H15N5O7S2/c1-8(22)17-15-18-19-16(29-15)30(26,27)20-14(25)12-6-9-5-10(28-2)3-4-11(9)21(12)7-13(23)24/h3-6H,7H2,1-2H3,(H,20,25)(H,23,24)(H,17,18,22)
Definition date:2013-09-25
Last modified:2014-08-22
Release date:2014-08-27
Identifier:[2-({[5-(acetylamino)-1,3,4-thiadiazol-2-yl]sulfonyl}carbamoyl)-5-methoxy-1H-indol-1-yl]acetic acid
2DQ
2DQ
Name:(5-methoxy-2-{[(4-methoxyphenyl)sulfonyl]carbamoyl}-1H-indol-1-yl)acetic acid
Formula:C19 H18 N2 O7 S
SMILES:O=S(=O)(c1ccc(OC)cc1)NC(=O)c3cc2cc(OC)ccc2n3CC(=O)O
InChi:InChI=1S/C19H18N2O7S/c1-27-13-3-6-15(7-4-13)29(25,26)20-19(24)17-10-12-9-14(28-2)5-8-16(12)21(17)11-18(22)23/h3-10H,11H2,1-2H3,(H,20,24)(H,22,23)
Definition date:2013-09-25
Last modified:2014-08-22
Release date:2014-08-27
Identifier:(5-methoxy-2-{[(4-methoxyphenyl)sulfonyl]carbamoyl}-1H-indol-1-yl)acetic acid
2DU
2DU
Name:{2-[(benzylsulfonyl)carbamoyl]-5-methoxy-1H-indol-1-yl}acetic acid
Formula:C19 H18 N2 O6 S
SMILES:O=S(=O)(NC(=O)c2cc1cc(OC)ccc1n2CC(=O)O)Cc3ccccc3
InChi:InChI=1S/C19H18N2O6S/c1-27-15-7-8-16-14(9-15)10-17(21(16)11-18(22)23)19(24)20-28(25,26)12-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,20,24)(H,22,23)
Definition date:2013-09-25
Last modified:2014-08-22
Release date:2014-08-27
Identifier:{2-[(benzylsulfonyl)carbamoyl]-5-methoxy-1H-indol-1-yl}acetic acid
2DV
2DV
Name:[5-methoxy-2-({[4-(trifluoromethyl)benzyl]sulfonyl}carbamoyl)-1H-indol-1-yl]acetic acid
Formula:C20 H17 F3 N2 O6 S
SMILES:FC(F)(F)c1ccc(cc1)CS(=O)(=O)NC(=O)c3cc2cc(OC)ccc2n3CC(=O)O
InChi:InChI=1S/C20H17F3N2O6S/c1-31-15-6-7-16-13(8-15)9-17(25(16)10-18(26)27)19(28)24-32(29,30)11-12-2-4-14(5-3-12)20(21,22)23/h2-9H,10-11H2,1H3,(H,24,28)(H,26,27)
Definition date:2013-09-25
Last modified:2014-08-22
Release date:2014-08-27
Identifier:[5-methoxy-2-({[4-(trifluoromethyl)benzyl]sulfonyl}carbamoyl)-1H-indol-1-yl]acetic acid
2DW
2DW
Name:{5-methoxy-2-[(naphthalen-2-ylsulfonyl)carbamoyl]-1H-indol-1-yl}acetic acid
Formula:C22 H18 N2 O6 S
SMILES:O=S(=O)(c2cc1ccccc1cc2)NC(=O)c4cc3cc(OC)ccc3n4CC(=O)O
InChi:InChI=1S/C22H18N2O6S/c1-30-17-7-9-19-16(10-17)12-20(24(19)13-21(25)26)22(27)23-31(28,29)18-8-6-14-4-2-3-5-15(14)11-18/h2-12H,13H2,1H3,(H,23,27)(H,25,26)
Definition date:2013-09-25
Last modified:2014-08-22
Release date:2014-08-27
Identifier:{5-methoxy-2-[(naphthalen-2-ylsulfonyl)carbamoyl]-1H-indol-1-yl}acetic acid
2DZ
2DZ
Name:[5-methoxy-2-({[2-nitro-4-(trifluoromethyl)phenyl]sulfonyl}carbamoyl)-1H-indol-1-yl]acetic acid
Formula:C19 H14 F3 N3 O8 S
SMILES:FC(F)(F)c1ccc(c([N+]([O-])=O)c1)S(=O)(=O)NC(=O)c3cc2cc(OC)ccc2n3CC(=O)O
InChi:InChI=1S/C19H14F3N3O8S/c1-33-12-3-4-13-10(6-12)7-15(24(13)9-17(26)27)18(28)23-34(31,32)16-5-2-11(19(20,21)22)8-14(16)25(29)30/h2-8H,9H2,1H3,(H,23,28)(H,26,27)
Definition date:2013-09-25
Last modified:2014-08-22
Release date:2014-08-27
Identifier:[5-methoxy-2-({[2-nitro-4-(trifluoromethyl)phenyl]sulfonyl}carbamoyl)-1H-indol-1-yl]acetic acid
26G
26G
Name:2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]phenyl}ethanol
Formula:C14 H17 N3 O
SMILES:n1c(N)c(cnc1C)Cc2cccc(c2)CCO
InChi:InChI=1S/C14H17N3O/c1-10-16-9-13(14(15)17-10)8-12-4-2-3-11(7-12)5-6-18/h2-4,7,9,18H,5-6,8H2,1H3,(H2,15,16,17)
Definition date:2013-08-30
Last modified:2014-08-22
Release date:2014-08-27
Identifier:2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]phenyl}ethanol
VPM
VPM
Name:(2S)-2-hydroxy-2-(propan-2-yl)butanedioic acid
Formula:C7 H12 O5
SMILES:O=C(O)C(O)(CC(=O)O)C(C)C
InChi:InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/t7-/m0/s1
Definition date:2014-03-04
Last modified:2014-08-15
Release date:2014-08-20
Identifier:(2S)-2-hydroxy-2-(propan-2-yl)butanedioic acid
31H
31H
Name:3'-deoxy-3'-[(N-formyl-L-methionyl)amino]adenosine 5'-(dihydrogen phosphate)
Formula:C16 H24 N7 O8 P S
SMILES:O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3NC(=O)C(NC=O)CCSC
InChi:InChI=1S/C16H24N7O8PS/c1-33-3-2-8(21-7-24)15(26)22-10-9(4-30-32(27,28)29)31-16(12(10)25)23-6-20-11-13(17)18-5-19-14(11)23/h5-10,12,16,25H,2-4H2,1H3,(H,21,24)(H,22,26)(H2,17,18,19)(H2,27,28,29)/t8-,9+,10+,12+,16+/m0/s1
Definition date:2014-05-18
Last modified:2014-08-15
Release date:2014-08-20
Identifier:3'-deoxy-3'-[(N-formyl-L-methionyl)amino]adenosine 5'-(dihydrogen phosphate)
31M
31M
Name:3'-deoxy-3'-[(L-methionyl-L-phenylalanyl)amino]adenosine 5'-(dihydrogen phosphate)
Formula:C24 H33 N8 O8 P S
SMILES:O=P(O)(O)OCC4OC(n2cnc1c(ncnc12)N)C(O)C4NC(=O)C(NC(=O)C(N)CCSC)Cc3ccccc3
InChi:InChI=1S/C24H33N8O8PS/c1-42-8-7-14(25)22(34)30-15(9-13-5-3-2-4-6-13)23(35)31-17-16(10-39-41(36,37)38)40-24(19(17)33)32-12-29-18-20(26)27-11-28-21(18)32/h2-6,11-12,14-17,19,24,33H,7-10,25H2,1H3,(H,30,34)(H,31,35)(H2,26,27,28)(H2,36,37,38)/t14-,15-,16+,17+,19+,24+/m0/s1
Definition date:2014-05-20
Last modified:2014-08-15
Release date:2014-08-20
Identifier:3'-deoxy-3'-[(L-methionyl-L-phenylalanyl)amino]adenosine 5'-(dihydrogen phosphate)
7LN
7LN
Name:N,N''-{[(2S)-3-aminopropane-1,2-diyl]bis(oxymethanediylbenzene-3,1-diyl)}dithiophene-2-carboximidamide
Formula:C27 H29 N5 O2 S2
SMILES:N(/c1cc(ccc1)COCC(OCc3cccc(NC(=[N@H])c2sccc2)c3)CN)=C(N)c4sccc4
InChi:InChI=1S/C27H29N5O2S2/c28-15-23(34-17-20-6-2-8-22(14-20)32-27(30)25-10-4-12-36-25)18-33-16-19-5-1-7-21(13-19)31-26(29)24-9-3-11-35-24/h1-14,23H,15-18,28H2,(H2,29,31)(H2,30,32)/t23-/m0/s1
Definition date:2014-06-17
Last modified:2014-08-15
Release date:2014-08-20
Identifier:N,N''-{[(2S)-3-aminopropane-1,2-diyl]bis(oxymethanediylbenzene-3,1-diyl)}dithiophene-2-carboximidamide
PQW
PQW
Name:N'-[4-[[(2S,4R)-4-[3-[(C-thiophen-2-ylcarbonimidoyl)amino]phenoxy]pyrrolidin-2-yl]methoxy]phenyl]thiophene-2-carboximidamide
Formula:C27 H27 N5 O2 S2
SMILES:N(/c4ccc(OCC3NCC(Oc2cccc(NC(=[N@H])c1sccc1)c2)C3)cc4)=C(N)c5sccc5
InChi:InChI=1S/C27H27N5O2S2/c28-26(24-6-2-12-35-24)31-18-8-10-21(11-9-18)33-17-20-15-23(16-30-20)34-22-5-1-4-19(14-22)32-27(29)25-7-3-13-36-25/h1-14,20,23,30H,15-17H2,(H2,28,31)(H2,29,32)/t20-,23+/m0/s1
Definition date:2014-06-18
Last modified:2014-08-15
Release date:2014-08-20
Identifier:N-[3-({(3R,5S)-5-[(4-{(E)-[amino(thiophen-2-yl)methylidene]amino}phenoxy)methyl]pyrrolidin-3-yl}oxy)phenyl]thiophene-2-carboximidamide
6E5
6E5
Name:N-[3-({[(3S,5S)-5-{[(3-{[(Z)-imino(thiophen-2-yl)methyl]amino}benzyl)oxy]methyl}pyrrolidin-3-yl]oxy}methyl)phenyl]thiophene-2-carboximidamide
Formula:C29 H31 N5 O2 S2
SMILES:s1cccc1C(=[N@H])Nc2cccc(c2)COCC5NCC(OCc3cc(ccc3)NC(=[N@H])c4sccc4)C5
InChi:InChI=1S/C29H31N5O2S2/c30-28(26-9-3-11-37-26)33-22-7-1-5-20(13-22)17-35-19-24-15-25(16-32-24)36-18-21-6-2-8-23(14-21)34-29(31)27-10-4-12-38-27/h1-14,24-25,32H,15-19H2,(H2,30,33)(H2,31,34)/t24-,25-/m0/s1
Definition date:2014-06-18
Last modified:2014-08-15
Release date:2014-08-20
Identifier:N-[3-({[(3S,5S)-5-{[(3-{[(Z)-imino(thiophen-2-yl)methyl]amino}benzyl)oxy]methyl}pyrrolidin-3-yl]oxy}methyl)phenyl]thiophene-2-carboximidamide
36S
36S
Name:2-{4-[3-chloro-2-(2-methoxyphenyl)-1H-indol-5-yl]piperidin-1-yl}-N-methylethanamine
Formula:C23 H28 Cl N3 O
SMILES:Clc3c(c1ccccc1OC)nc2ccc(cc23)C4CCN(CCNC)CC4
InChi:InChI=1S/C23H28ClN3O/c1-25-11-14-27-12-9-16(10-13-27)17-7-8-20-19(15-17)22(24)23(26-20)18-5-3-4-6-21(18)28-2/h3-8,15-16,25-26H,9-14H2,1-2H3
Definition date:2014-07-07
Last modified:2014-08-15
Release date:2014-08-20
Identifier:2-{4-[3-chloro-2-(2-methoxyphenyl)-1H-indol-5-yl]piperidin-1-yl}-N-methylethanamine
3CJ
3CJ
Name:6-propyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
Formula:C7 H10 N2 O S
SMILES:S=C1NC(=CC(=O)N1)CCC
InChi:InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)
Definition date:2014-07-28
Last modified:2014-08-15
Release date:2014-08-20
Identifier:6-propyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
3E9
3E9
Name:(3S,6E)-3,7,11-trimethyldodeca-6,10-dien-1-yl trihydrogen diphosphate
Formula:C15 H30 O7 P2
SMILES:O=P(O)(O)OP(=O)(OCCC(C)CCC=C(/C)CCC=C(/C)C)O
InChi:InChI=1S/C15H30O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,15H,5-6,8,10-12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+/t15-/m0/s1
Definition date:2014-08-11
Last modified:2014-08-15
Release date:2014-08-20
Identifier:(3S,6E)-3,7,11-trimethyldodeca-6,10-dien-1-yl trihydrogen diphosphate
F3N
F3N
Name:3'-deoxy-3'-(L-phenylalanylamino)adenosine 5'-(dihydrogen phosphate)
Formula:C19 H24 N7 O7 P
SMILES:O=P(O)(O)OCC4OC(n2cnc1c(ncnc12)N)C(O)C4NC(=O)C(N)Cc3ccccc3
InChi:InChI=1S/C19H24N7O7P/c20-11(6-10-4-2-1-3-5-10)18(28)25-13-12(7-32-34(29,30)31)33-19(15(13)27)26-9-24-14-16(21)22-8-23-17(14)26/h1-5,8-9,11-13,15,19,27H,6-7,20H2,(H,25,28)(H2,21,22,23)(H2,29,30,31)/t11-,12+,13+,15+,19+/m0/s1
Definition date:2014-05-18
Last modified:2014-08-15
Release date:2014-08-20
Identifier:3'-deoxy-3'-(L-phenylalanylamino)adenosine 5'-(dihydrogen phosphate)
F9V
F9V
Name:(2S)-2-phenylbutanedioic acid
Formula:C10 H10 O4
SMILES:O=C(O)C(c1ccccc1)CC(=O)O
InChi:InChI=1S/C10H10O4/c11-9(12)6-8(10(13)14)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)(H,13,14)/t8-/m0/s1
Definition date:2014-07-23
Last modified:2014-08-15
Release date:2014-08-20
Identifier:(2S)-2-phenylbutanedioic acid
FSL
FSL
Name:(2R)-2-phenylbutanedioic acid
Formula:C10 H10 O4
SMILES:O=C(O)C(c1ccccc1)CC(=O)O
InChi:InChI=1S/C10H10O4/c11-9(12)6-8(10(13)14)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)(H,13,14)/t8-/m1/s1
Definition date:2014-07-23
Last modified:2014-08-15
Release date:2014-08-20
Identifier:(2R)-2-phenylbutanedioic acid
2EV
2EV
Name:(3S,4S)-1-[(2-chlorophenyl)sulfonyl]-N-[(2E)-2-iminoethyl]-4-(morpholin-4-ylcarbonyl)pyrrolidine-3-carboxamide
Formula:C18 H23 Cl N4 O5 S
SMILES:O=C(N1CCOCC1)C3C(C(=O)NCC=[N@H])CN(S(=O)(=O)c2ccccc2Cl)C3
InChi:InChI=1S/C18H23ClN4O5S/c19-15-3-1-2-4-16(15)29(26,27)23-11-13(17(24)21-6-5-20)14(12-23)18(25)22-7-9-28-10-8-22/h1-5,13-14,20H,6-12H2,(H,21,24)/b20-5+/t13-,14-/m1/s1
Definition date:2013-10-01
Last modified:2014-08-15
Release date:2014-08-20
Identifier:(3S,4S)-1-[(2-chlorophenyl)sulfonyl]-N-[(2E)-2-iminoethyl]-4-(morpholin-4-ylcarbonyl)pyrrolidine-3-carboxamide
2P3
2P3
Name:5-[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]-2,4-dihydro-3H-1,2,4-triazole-3-thione
Formula:C10 H9 N3 O2 S
SMILES:S=C1NN=C(N1)C2Oc3ccccc3OC2
InChi:InChI=1S/C10H9N3O2S/c16-10-11-9(12-13-10)8-5-14-6-3-1-2-4-7(6)15-8/h1-4,8H,5H2,(H2,11,12,13,16)/t8-/m1/s1
Definition date:2013-12-23
Last modified:2014-08-15
Release date:2014-08-20
Identifier:5-[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]-2,4-dihydro-3H-1,2,4-triazole-3-thione

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数据于2024-09-11公开中

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