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2U0
2U0
Name:(2-{[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]methyl}-1,3-thiazol-5-yl)acetic acid
Formula:C33 H37 Cl2 F N2 O5 S2
SMILES:O=S(=O)(C(C)(C)C)CC(N3C(=O)C(CC(c1cccc(Cl)c1)C3c2ccc(Cl)c(F)c2)(Cc4ncc(s4)CC(=O)O)C)C5CC5
InChi:InChI=1S/C33H37Cl2FN2O5S2/c1-32(2,3)45(42,43)18-27(19-8-9-19)38-30(21-10-11-25(35)26(36)13-21)24(20-6-5-7-22(34)12-20)15-33(4,31(38)41)16-28-37-17-23(44-28)14-29(39)40/h5-7,10-13,17,19,24,27,30H,8-9,14-16,18H2,1-4H3,(H,39,40)/t24-,27-,30-,33-/m1/s1
Definition date:2014-02-04
Last modified:2014-03-28
Release date:2014-04-02
Identifier:(2-{[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]methyl}-1,3-thiazol-5-yl)acetic acid
2U1
2U1
Name:6-{[(2S,5R,6R)-4-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl}pyridine-3-carboxylic acid
Formula:C33 H36 Cl2 N2 O6 S
SMILES:O=C(O)c1ccc(nc1)CC3(OC(c2cc(Cl)ccc2)C(N(C3=O)C(C4CC4)CS(=O)(=O)C(C)(C)C)c5ccc(Cl)cc5)C
InChi:InChI=1S/C33H36Cl2N2O6S/c1-32(2,3)44(41,42)19-27(20-8-9-20)37-28(21-10-13-24(34)14-11-21)29(22-6-5-7-25(35)16-22)43-33(4,31(37)40)17-26-15-12-23(18-36-26)30(38)39/h5-7,10-16,18,20,27-29H,8-9,17,19H2,1-4H3,(H,38,39)/t27-,28-,29-,33+/m1/s1
Definition date:2014-02-04
Last modified:2014-03-28
Release date:2014-04-02
Identifier:6-{[(2S,5R,6R)-4-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl}pyridine-3-carboxylic acid
2U5
2U5
Name:6-{[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]methyl}pyridine-3-carboxylic acid
Formula:C34 H38 Cl2 N2 O5 S
SMILES:O=C(O)c1ccc(nc1)CC5(C(=O)N(C(CS(=O)(=O)C(C)(C)C)C2CC2)C(c3ccc(Cl)cc3)C(c4cccc(Cl)c4)C5)C
InChi:InChI=1S/C34H38Cl2N2O5S/c1-33(2,3)44(42,43)20-29(21-8-9-21)38-30(22-10-13-25(35)14-11-22)28(23-6-5-7-26(36)16-23)18-34(4,32(38)41)17-27-15-12-24(19-37-27)31(39)40/h5-7,10-16,19,21,28-30H,8-9,17-18,20H2,1-4H3,(H,39,40)/t28-,29-,30-,34+/m1/s1
Definition date:2014-02-05
Last modified:2014-03-28
Release date:2014-04-02
Identifier:6-{[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]methyl}pyridine-3-carboxylic acid
2U6
2U6
Name:6-{[(2R,5R,6R)-4-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl}pyridine-3-carboxylic acid
Formula:C33 H36 Cl2 N2 O6 S
SMILES:O=C(O)c1ccc(nc1)CC3(OC(c2cc(Cl)ccc2)C(N(C3=O)C(C4CC4)CS(=O)(=O)C(C)(C)C)c5ccc(Cl)cc5)C
InChi:InChI=1S/C33H36Cl2N2O6S/c1-32(2,3)44(41,42)19-27(20-8-9-20)37-28(21-10-13-24(34)14-11-21)29(22-6-5-7-25(35)16-22)43-33(4,31(37)40)17-26-15-12-23(18-36-26)30(38)39/h5-7,10-16,18,20,27-29H,8-9,17,19H2,1-4H3,(H,38,39)/t27-,28-,29-,33-/m1/s1
Definition date:2014-02-05
Last modified:2014-03-28
Release date:2014-04-02
Identifier:6-{[(2R,5R,6R)-4-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl}pyridine-3-carboxylic acid
2U7
2U7
Name:[(2S,5R,6R)-4-[(2S)-1-(tert-butylsulfonyl)butan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
Formula:C26 H31 Cl2 N O6 S
SMILES:Clc1cccc(c1)C3OC(C(=O)N(C3c2ccc(Cl)cc2)C(CC)CS(=O)(=O)C(C)(C)C)CC(=O)O
InChi:InChI=1S/C26H31Cl2NO6S/c1-5-20(15-36(33,34)26(2,3)4)29-23(16-9-11-18(27)12-10-16)24(17-7-6-8-19(28)13-17)35-21(25(29)32)14-22(30)31/h6-13,20-21,23-24H,5,14-15H2,1-4H3,(H,30,31)/t20-,21-,23+,24+/m0/s1
Definition date:2014-02-05
Last modified:2014-03-28
Release date:2014-04-02
Identifier:[(2S,5R,6R)-4-[(2S)-1-(tert-butylsulfonyl)butan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
LA7
LA7
Name:2-(hydroxymethyl)-6-methylpyridin-3-ol
Formula:C7 H9 N O2
SMILES:Oc1ccc(nc1CO)C
InChi:InChI=1S/C7H9NO2/c1-5-2-3-7(10)6(4-9)8-5/h2-3,9-10H,4H2,1H3
Definition date:2014-03-21
Last modified:2014-03-28
Release date:2014-04-02
Identifier:2-(hydroxymethyl)-6-methylpyridin-3-ol
1E0
1E0
Name:4-(carbamoylamino)-1-(7-propoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide
Formula:C18 H19 N5 O3
SMILES:O=C(N)Nc1cn(nc1C(=O)N)c2cccc3c2cc(OCCC)cc3
InChi:InChI=1S/C18H19N5O3/c1-2-8-26-12-7-6-11-4-3-5-15(13(11)9-12)23-10-14(21-18(20)25)16(22-23)17(19)24/h3-7,9-10H,2,8H2,1H3,(H2,19,24)(H3,20,21,25)
Definition date:2013-08-09
Last modified:2014-03-28
Release date:2014-04-02
Identifier:4-(carbamoylamino)-1-(7-propoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide
1LR
1LR
Name:3-(benzoylamino)-2-hydroxybenzoic acid
Formula:C14 H11 N O4
SMILES:O=C(O)c2cccc(NC(=O)c1ccccc1)c2O
InChi:InChI=1S/C14H11NO4/c16-12-10(14(18)19)7-4-8-11(12)15-13(17)9-5-2-1-3-6-9/h1-8,16H,(H,15,17)(H,18,19)
Definition date:2013-03-21
Last modified:2014-03-28
Release date:2014-04-02
Identifier:3-(benzoylamino)-2-hydroxybenzoic acid
1WC
1WC
Name:4-(2-chlorophenyl)-5-methyl-1H-pyrazole
Formula:C10 H9 Cl N2
SMILES:Clc1ccccc1c2c(nnc2)C
InChi:InChI=1S/C10H9ClN2/c1-7-9(6-12-13-7)8-4-2-3-5-10(8)11/h2-6H,1H3,(H,12,13)
Definition date:2014-02-24
Last modified:2014-03-28
Release date:2014-04-02
Identifier:4-(2-chlorophenyl)-5-methyl-1H-pyrazole
1XG
1XG
Name:(3R,7E,10E)-3-hydroxy-4-oxododeca-7,10-dienamide
Formula:C12 H19 N O3
SMILES:O=C(CC/C=C/C/C=C/C)C(O)CC(=O)N
InChi:InChI=1S/C12H19NO3/c1-2-3-4-5-6-7-8-10(14)11(15)9-12(13)16/h2-3,5-6,11,15H,4,7-9H2,1H3,(H2,13,16)/b3-2+,6-5+/t11-/m1/s1
Definition date:2013-07-26
Last modified:2014-03-28
Release date:2014-04-02
Identifier:(3R,7E,10E)-3-hydroxy-4-oxododeca-7,10-dienamide
1YZ
1YZ
Name:4-(carbamoylamino)-1-(7-ethoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide
Formula:C17 H17 N5 O3
SMILES:O=C(N)Nc1cn(nc1C(=O)N)c2cccc3c2cc(OCC)cc3
InChi:InChI=1S/C17H17N5O3/c1-2-25-11-7-6-10-4-3-5-14(12(10)8-11)22-9-13(20-17(19)24)15(21-22)16(18)23/h3-9H,2H2,1H3,(H2,18,23)(H3,19,20,24)
Definition date:2013-08-09
Last modified:2014-03-28
Release date:2014-04-02
Identifier:4-(carbamoylamino)-1-(7-ethoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide
M0Y
M0Y
Name:4-(carbamoylamino)-1-(naphthalen-1-yl)-1H-pyrazole-3-carboxamide
Formula:C15 H13 N5 O2
SMILES:O=C(N)Nc1cn(nc1C(=O)N)c2cccc3c2cccc3
InChi:InChI=1S/C15H13N5O2/c16-14(21)13-11(18-15(17)22)8-20(19-13)12-7-3-5-9-4-1-2-6-10(9)12/h1-8H,(H2,16,21)(H3,17,18,22)
Definition date:2013-08-09
Last modified:2014-03-28
Release date:2014-04-02
Identifier:4-(carbamoylamino)-1-(naphthalen-1-yl)-1H-pyrazole-3-carboxamide
M0Z
M0Z
Name:4-(carbamoylamino)-1-(7-methoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide
Formula:C16 H15 N5 O3
SMILES:O=C(N)Nc1cn(nc1C(=O)N)c2cccc3c2cc(OC)cc3
InChi:InChI=1S/C16H15N5O3/c1-24-10-6-5-9-3-2-4-13(11(9)7-10)21-8-12(19-16(18)23)14(20-21)15(17)22/h2-8H,1H3,(H2,17,22)(H3,18,19,23)
Definition date:2013-08-09
Last modified:2014-03-28
Release date:2014-04-02
Identifier:4-(carbamoylamino)-1-(7-methoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide
9Z8
9Z8
Name:6-(2-Mercaptoacetylamino)-N-phenylhexanamide
Formula:C14 H20 N2 O2 S
SMILES:O=C(Nc1ccccc1)CCCCCNC(=O)CS
InChi:InChI=1S/C14H20N2O2S/c17-13(16-12-7-3-1-4-8-12)9-5-2-6-10-15-14(18)11-19/h1,3-4,7-8,19H,2,5-6,9-11H2,(H,15,18)(H,16,17)
Definition date:2014-02-14
Last modified:2014-03-28
Release date:2014-04-02
Identifier:N-phenyl-6-[(sulfanylacetyl)amino]hexanamide
631
631
Name:(1R,2S)-2-{3-[(E)-2-{4-[(dimethylamino)methyl]phenyl}ethenyl]-2H-indazol-6-yl}-5'-methoxyspiro[cyclopropane-1,3'-indol]-2'(1'H)-one
Formula:C29 H28 N4 O2
SMILES:O=C2Nc1ccc(OC)cc1C26CC6c4ccc5c(C=Cc3ccc(cc3)CN(C)C)nnc5c4
InChi:InChI=1S/C29H28N4O2/c1-33(2)17-19-6-4-18(5-7-19)8-12-25-22-11-9-20(14-27(22)32-31-25)24-16-29(24)23-15-21(35-3)10-13-26(23)30-28(29)34/h4-15,24H,16-17H2,1-3H3,(H,30,34)(H,31,32)/b12-8+/t24-,29-/m0/s1
Definition date:2013-04-03
Last modified:2014-03-28
Release date:2014-04-02
Identifier:(1R,2S)-2-{3-[(E)-2-{4-[(dimethylamino)methyl]phenyl}ethenyl]-2H-indazol-6-yl}-5'-methoxyspiro[cyclopropane-1,3'-indol]-2'(1'H)-one
5K3
5K3
Name:4-[(3S)-3-hydroxy-3-methoxypropyl]phenol
Formula:C10 H14 O3
SMILES:Oc1ccc(cc1)CCC(O)OC
InChi:InChI=1S/C10H14O3/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-3,5-6,10-12H,4,7H2,1H3/t10-/m0/s1
Definition date:2014-03-21
Last modified:2014-03-28
Release date:2014-04-02
Identifier:4-[(3S)-3-hydroxy-3-methoxypropyl]phenol
40B
40B
Name:[hydroxy(1,1':3',1''-terphenyl-3-yl)methanediyl]bis(phosphonic acid)
Formula:C19 H18 O7 P2
SMILES:O=P(O)(O)C(O)(c1cccc(c1)c3cccc(c2ccccc2)c3)P(=O)(O)O
InChi:InChI=1S/C19H18O7P2/c20-19(27(21,22)23,28(24,25)26)18-11-5-10-17(13-18)16-9-4-8-15(12-16)14-6-2-1-3-7-14/h1-13,20H,(H2,21,22,23)(H2,24,25,26)
Definition date:2012-09-17
Last modified:2014-03-28
Release date:2014-04-02
Identifier:[hydroxy(1,1':3',1''-terphenyl-3-yl)methanediyl]bis(phosphonic acid)
525
525
Name:(3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4R)-4-tert-butyl-7-fluoro-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate
Formula:C28 H37 F N2 O6 S
SMILES:O=C(OC1CCOC1)NC(Cc2ccccc2)C(O)CN4CC(Cc3c(ccc(F)c3)S4(=O)=O)C(C)(C)C
InChi:InChI=1S/C28H37FN2O6S/c1-28(2,3)21-14-20-15-22(29)9-10-26(20)38(34,35)31(16-21)17-25(32)24(13-19-7-5-4-6-8-19)30-27(33)37-23-11-12-36-18-23/h4-10,15,21,23-25,32H,11-14,16-18H2,1-3H3,(H,30,33)/t21-,23-,24-,25+/m0/s1
Definition date:2013-08-26
Last modified:2014-03-28
Release date:2014-04-02
Identifier:(3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4R)-4-tert-butyl-7-fluoro-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate
526
526
Name:(3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4S)-4-tert-butyl-7-fluoro-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate
Formula:C28 H37 F N2 O6 S
SMILES:O=C(OC1CCOC1)NC(Cc2ccccc2)C(O)CN4CC(Cc3c(ccc(F)c3)S4(=O)=O)C(C)(C)C
InChi:InChI=1S/C28H37FN2O6S/c1-28(2,3)21-14-20-15-22(29)9-10-26(20)38(34,35)31(16-21)17-25(32)24(13-19-7-5-4-6-8-19)30-27(33)37-23-11-12-36-18-23/h4-10,15,21,23-25,32H,11-14,16-18H2,1-3H3,(H,30,33)/t21-,23+,24+,25-/m1/s1
Definition date:2013-08-26
Last modified:2014-03-28
Release date:2014-04-02
Identifier:(3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4S)-4-tert-butyl-7-fluoro-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate
23K
23K
Name:1-tert-butyl-3-{(2S,3R)-4-[(4R)-7-fluoro-1,1-dioxido-4-(propan-2-yl)-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}urea
Formula:C27 H38 F N3 O4 S
SMILES:O=C(NC(C)(C)C)NC(Cc1ccccc1)C(O)CN3CC(Cc2c(ccc(F)c2)S3(=O)=O)C(C)C
InChi:InChI=1S/C27H38FN3O4S/c1-18(2)21-14-20-15-22(28)11-12-25(20)36(34,35)31(16-21)17-24(32)23(13-19-9-7-6-8-10-19)29-26(33)30-27(3,4)5/h6-12,15,18,21,23-24,32H,13-14,16-17H2,1-5H3,(H2,29,30,33)/t21-,23-,24+/m0/s1
Definition date:2013-08-26
Last modified:2014-03-28
Release date:2014-04-02
Identifier:1-tert-butyl-3-{(2S,3R)-4-[(4R)-7-fluoro-1,1-dioxido-4-(propan-2-yl)-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}urea
23L
23L
Name:(3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4R)-7-fluoro-1,1-dioxido-4-(propan-2-yl)-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate
Formula:C27 H35 F N2 O6 S
SMILES:O=C(OC1CCOC1)NC(Cc2ccccc2)C(O)CN4CC(Cc3c(ccc(F)c3)S4(=O)=O)C(C)C
InChi:InChI=1S/C27H35FN2O6S/c1-18(2)21-13-20-14-22(28)8-9-26(20)37(33,34)30(15-21)16-25(31)24(12-19-6-4-3-5-7-19)29-27(32)36-23-10-11-35-17-23/h3-9,14,18,21,23-25,31H,10-13,15-17H2,1-2H3,(H,29,32)/t21-,23-,24-,25+/m0/s1
Definition date:2013-08-26
Last modified:2014-03-28
Release date:2014-04-02
Identifier:(3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4R)-7-fluoro-1,1-dioxido-4-(propan-2-yl)-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate
GXT
GXT
Name:ethanedial
Formula:C2 H2 O2
SMILES:O=CC=O
InChi:InChI=1S/C2H2O2/c3-1-2-4/h1-2H
Definition date:2014-01-16
Last modified:2014-03-28
Release date:2014-04-02
Identifier:ethanedial
AE6
AE6
Name:6-{(1E)-3-[3-(3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-en-1-yl}-1,8-naphthyridin-2(1H)-one
Formula:C23 H19 N3 O3
SMILES:O=C2C=Cc1cc(cnc1N2)C=CC(=O)N5CC(c4oc3ccccc3c4C)C5
InChi:InChI=1S/C23H19N3O3/c1-14-18-4-2-3-5-19(18)29-22(14)17-12-26(13-17)21(28)9-6-15-10-16-7-8-20(27)25-23(16)24-11-15/h2-11,17H,12-13H2,1H3,(H,24,25,27)/b9-6+
Definition date:2013-04-16
Last modified:2014-03-28
Release date:2014-04-02
Identifier:6-{(1E)-3-[3-(3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-en-1-yl}-1,8-naphthyridin-2(1H)-one
2OU
2OU
Name:(2-{[(1s,2R,3R,4r,5S,6S)-4-(benzyloxy)-2,3,5,6-tetrakis(phosphonooxy)cyclohexyl]oxy}-2-oxoethyl)phosphonic acid
Formula:C15 H25 O22 P5
SMILES:O=P(O)(O)CC(=O)OC2C(OP(=O)(O)O)C(OP(=O)(O)O)C(OCc1ccccc1)C(OP(=O)(O)O)C2OP(=O)(O)O
InChi:InChI=1S/C15H25O22P5/c16-9(7-38(17,18)19)33-11-14(36-41(26,27)28)12(34-39(20,21)22)10(32-6-8-4-2-1-3-5-8)13(35-40(23,24)25)15(11)37-42(29,30)31/h1-5,10-15H,6-7H2,(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)(H2,26,27,28)(H2,29,30,31)/t10-,11+,12+,13-,14+,15-
Definition date:2013-12-18
Last modified:2014-03-28
Release date:2014-04-02
Identifier:(2-{[(1s,2R,3R,4r,5S,6S)-4-(benzyloxy)-2,3,5,6-tetrakis(phosphonooxy)cyclohexyl]oxy}-2-oxoethyl)phosphonic acid
2OV
2OV
Name:(1R,2R,3r,4S,5S,6s)-3,6-bis(benzyloxy)cyclohexane-1,2,4,5-tetrayl tetrakis[dihydrogen (phosphate)]
Formula:C20 H28 O18 P4
SMILES:O=P(O)(O)OC3C(OCc1ccccc1)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OCc2ccccc2)C3OP(=O)(O)O
InChi:InChI=1S/C20H28O18P4/c21-39(22,23)35-17-15(33-11-13-7-3-1-4-8-13)18(36-40(24,25)26)20(38-42(30,31)32)16(19(17)37-41(27,28)29)34-12-14-9-5-2-6-10-14/h1-10,15-20H,11-12H2,(H2,21,22,23)(H2,24,25,26)(H2,27,28,29)(H2,30,31,32)/t15-,16+,17-,18+,19-,20+
Definition date:2013-12-18
Last modified:2014-03-28
Release date:2014-04-02
Identifier:(1R,2R,3r,4S,5S,6s)-3,6-bis(benzyloxy)cyclohexane-1,2,4,5-tetrayl tetrakis[dihydrogen (phosphate)]

223532

數據於2024-08-07公開中

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