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3JP

3JP
Name:	(1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-3-[2-(3,4-dimethoxyphenoxy)ethyl]-5-ethyl-3,10-diazabicyclo[4.3.1]decan-2-one
Formula:	C26 H32 Cl2 N2 O6 S
SMILES:	Clc1cc(cc(Cl)c1)S(=O)(=O)N2C3C(=O)N(CC(C2CCC3)CC)CCOc4ccc(OC)c(OC)c4
InChi:	InChI=1S/C26H32Cl2N2O6S/c1-4-17-16-29(10-11-36-20-8-9-24(34-2)25(15-20)35-3)26(31)23-7-5-6-22(17)30(23)37(32,33)21-13-18(27)12-19(28)14-21/h8-9,12-15,17,22-23H,4-7,10-11,16H2,1-3H3/t17-,22+,23-/m0/s1
Definition date:	2014-08-28
Last modified:	2014-11-28
Release date:	2014-12-03
Identifier:	(1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-3-[2-(3,4-dimethoxyphenoxy)ethyl]-5-ethyl-3,10-diazabicyclo[4.3.1]decan-2-one

3JQ

3JQ
Name:	(1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-[(1R)-1,2-dihydroxyethyl]-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-one
Formula:	C26 H32 Cl2 N2 O8 S
SMILES:	Clc1cc(cc(Cl)c1)S(=O)(=O)N2C3C(=O)N(CC(C2CCC3)C(O)CO)CCOc4ccc(OC)c(OC)c4
InChi:	InChI=1S/C26H32Cl2N2O8S/c1-36-24-7-6-18(13-25(24)37-2)38-9-8-29-14-20(23(32)15-31)21-4-3-5-22(26(29)33)30(21)39(34,35)19-11-16(27)10-17(28)12-19/h6-7,10-13,20-23,31-32H,3-5,8-9,14-15H2,1-2H3/t20-,21+,22-,23-/m0/s1
Definition date:	2014-08-28
Last modified:	2014-11-28
Release date:	2014-12-03
Identifier:	(1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-[(1R)-1,2-dihydroxyethyl]-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-one

3JR

3JR
Name:	(1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-[(1S)-1,2-dihydroxyethyl]-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-one
Formula:	C26 H32 Cl2 N2 O8 S
SMILES:	Clc1cc(cc(Cl)c1)S(=O)(=O)N2C3C(=O)N(CC(C2CCC3)C(O)CO)CCOc4ccc(OC)c(OC)c4
InChi:	InChI=1S/C26H32Cl2N2O8S/c1-36-24-7-6-18(13-25(24)37-2)38-9-8-29-14-20(23(32)15-31)21-4-3-5-22(26(29)33)30(21)39(34,35)19-11-16(27)10-17(28)12-19/h6-7,10-13,20-23,31-32H,3-5,8-9,14-15H2,1-2H3/t20-,21+,22-,23+/m0/s1
Definition date:	2014-08-28
Last modified:	2014-11-28
Release date:	2014-12-03
Identifier:	(1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-[(1S)-1,2-dihydroxyethyl]-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-one

29M

29M
Name:	N-[2-{[benzyl(methyl)amino]methyl}-3-(4-fluoro-2-methoxyphenyl)-5-(propan-2-yl)-1H-indol-7-yl]methanesulfonamide
Formula:	C28 H32 F N3 O3 S
SMILES:	O=S(=O)(Nc1cc(cc2c1nc(c2c3ccc(F)cc3OC)CN(Cc4ccccc4)C)C(C)C)C
InChi:	InChI=1S/C28H32FN3O3S/c1-18(2)20-13-23-27(22-12-11-21(29)15-26(22)35-4)25(17-32(3)16-19-9-7-6-8-10-19)30-28(23)24(14-20)31-36(5,33)34/h6-15,18,30-31H,16-17H2,1-5H3
Definition date:	2013-09-12
Last modified:	2014-11-28
Release date:	2014-12-03
Identifier:	N-[2-{[benzyl(methyl)amino]methyl}-3-(4-fluoro-2-methoxyphenyl)-5-(propan-2-yl)-1H-indol-7-yl]methanesulfonamide

AVI

AVI
Name:	N,N-dimethyl-L-histidine
Formula:	C8 H13 N3 O2
SMILES:	O=C(O)C(N(C)C)Cc1ncnc1
InChi:	InChI=1S/C8H13N3O2/c1-11(2)7(8(12)13)3-6-4-9-5-10-6/h4-5,7H,3H2,1-2H3,(H,9,10)(H,12,13)/t7-/m0/s1
Definition date:	2014-05-12
Last modified:	2014-11-28
Release date:	2014-12-03
Identifier:	N,N-dimethyl-L-histidine

J1R

J1R
Name:	(1R,19R) cobalt tetradehydrocorrin
Formula:	C33 H37 Co N4 O4
SMILES:	CC1=C(C)[C]2(C)N\|3=C1C=C4N\|5=C(C=c6n7[Co+]\|3\|5\|N8=C(C=c7c(C)c6CCC(O)=O)C(=C(C)[C]28C)C)C(=C4C)CCC(O)=O
InChi:	InChI=1S/C33H38N4O4.Co/c1-16-20(5)32(7)33(8)21(6)17(2)27(37-33)14-25-19(4)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)18(3)24(34-28)13-26(16)36-32
Definition date:	2014-06-19
Last modified:	2014-11-28
Release date:	2014-12-03

J1S

J1S
Name:	(1S,19S) cobalt tetradehydrocorrin
Formula:	C33 H37 Co N4 O4
SMILES:	CC1=C(C)[C]2(C)N\|3=C1C=C4N\|5=C(C=c6n7[Co+]\|3\|5\|N8=C(C=c7c(C)c6CCC(O)=O)C(=C(C)[C]28C)C)C(=C4C)CCC(O)=O
InChi:	InChI=1S/C33H38N4O4.Co/c1-16-20(5)32(7)33(8)21(6)17(2)27(37-33)14-25-19(4)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)18(3)24(34-28)13-26(16)36-32
Definition date:	2014-06-19
Last modified:	2014-11-28
Release date:	2014-12-03

W09

W09
Name:	N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl)-L-tryptophan
Formula:	C20 H11 F17 N2 O3
SMILES:	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NC(C(=O)O)Cc2c1ccccc1nc2
InChi:	InChI=1S/C20H11F17N2O3/c21-13(22,12(42)39-10(11(40)41)5-7-6-38-9-4-2-1-3-8(7)9)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h1-4,6,10,38H,5H2,(H,39,42)(H,40,41)/t10-/m0/s1
Definition date:	2014-04-08
Last modified:	2014-11-21
Release date:	2014-11-26
Identifier:	N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl)-L-tryptophan

PWF

PWF
Name:	2-phenylethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Formula:	C18 H18 O4
SMILES:	O=C(OCCc1ccccc1)C=Cc2cc(OC)c(O)cc2
InChi:	InChI=1S/C18H18O4/c1-21-17-13-15(7-9-16(17)19)8-10-18(20)22-12-11-14-5-3-2-4-6-14/h2-10,13,19H,11-12H2,1H3/b10-8+
Definition date:	2014-03-28
Last modified:	2014-11-21
Release date:	2014-11-26
Identifier:	2-phenylethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

PWH

PWH
Name:	3-methylbut-2-en-1-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Formula:	C14 H16 O4
SMILES:	O=C(OCC=C(/C)C)C=Cc1cc(O)c(O)cc1
InChi:	InChI=1S/C14H16O4/c1-10(2)7-8-18-14(17)6-4-11-3-5-12(15)13(16)9-11/h3-7,9,15-16H,8H2,1-2H3/b6-4+
Definition date:	2014-03-28
Last modified:	2014-11-21
Release date:	2014-11-26
Identifier:	3-methylbut-2-en-1-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

VC2

VC2
Name:	(3S,5S,7aR)-2,2-dimethyl-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid
Formula:	C9 H15 N O2 S3
SMILES:	O=C(O)C1N2C(SCC2SC1(C)C)CS
InChi:	InChI=1S/C9H15NO2S3/c1-9(2)7(8(11)12)10-5(3-13)14-4-6(10)15-9/h5-7,13H,3-4H2,1-2H3,(H,11,12)/t5-,6+,7-/m0/s1
Definition date:	2013-12-06
Last modified:	2014-11-21
Release date:	2014-11-26
Identifier:	(3S,5S,7aR)-2,2-dimethyl-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid

UJB

UJB
Name:	(2S)-1-[(5-chloro-2-thienyl)methyl]-8-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-2-(trifluoromethyl)-3,4-dihydro-2H-pyrimido[1,2-a]pyrimidin-6-one
Formula:	C19 H22 Cl F3 N4 O2 S
SMILES:	Clc1sc(cc1)CN4C3=NC(N2C(C)COCC2C)=CC(=O)N3CCC4C(F)(F)F
InChi:	InChI=1S/C19H22ClF3N4O2S/c1-11-9-29-10-12(2)27(11)16-7-17(28)25-6-5-14(19(21,22)23)26(18(25)24-16)8-13-3-4-15(20)30-13/h3-4,7,11-12,14H,5-6,8-10H2,1-2H3/t11-,12-,14+/m1/s1
Definition date:	2014-08-12
Last modified:	2014-11-21
Release date:	2014-11-26
Identifier:	(8S)-9-[(5-chlorothiophen-2-yl)methyl]-2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one

KBK

KBK
Name:	[(R)-{2-[hydroxy(methyl)amino]-2-oxoethoxy}(4-methoxyphenyl)methyl]phosphonic acid
Formula:	C11 H16 N O7 P
SMILES:	O=P(O)(O)C(OCC(=O)N(O)C)c1ccc(OC)cc1
InChi:	InChI=1S/C11H16NO7P/c1-12(14)10(13)7-19-11(20(15,16)17)8-3-5-9(18-2)6-4-8/h3-6,11,14H,7H2,1-2H3,(H2,15,16,17)/t11-/m1/s1
Definition date:	2012-10-04
Last modified:	2014-11-21
Release date:	2014-11-26
Identifier:	[(R)-{2-[hydroxy(methyl)amino]-2-oxoethoxy}(4-methoxyphenyl)methyl]phosphonic acid

WW3

WW3
Name:	4-[(E)-azepan-1-yldiazenyl]benzenesulfonamide
Formula:	C12 H18 N4 O2 S
SMILES:	O=S(=O)(N)c2ccc(/N=N/N1CCCCCC1)cc2
InChi:	InChI=1S/C12H18N4O2S/c13-19(17,18)12-7-5-11(6-8-12)14-15-16-9-3-1-2-4-10-16/h5-8H,1-4,9-10H2,(H2,13,17,18)/b15-14+
Definition date:	2014-04-25
Last modified:	2014-11-21
Release date:	2014-11-26
Identifier:	4-[(E)-azepan-1-yldiazenyl]benzenesulfonamide

KR5

KR5
Name:	4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-3-oxopropyl]amino}benzenesulfonamide
Formula:	C14 H18 N4 O3 S
SMILES:	O=C(n1nc(cc1C)C)CCNc2ccc(cc2)S(=O)(=O)N
InChi:	InChI=1S/C14H18N4O3S/c1-10-9-11(2)18(17-10)14(19)7-8-16-12-3-5-13(6-4-12)22(15,20)21/h3-6,9,16H,7-8H2,1-2H3,(H2,15,20,21)
Definition date:	2014-04-25
Last modified:	2014-11-21
Release date:	2014-11-26
Identifier:	4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-3-oxopropyl]amino}benzenesulfonamide

LSX

LSX
Name:	[(1S)-4-[hydroxy(methyl)amino]-1-(4-methoxyphenyl)-4-oxobutyl]phosphonic acid
Formula:	C12 H18 N O6 P
SMILES:	O=P(O)(O)C(c1ccc(OC)cc1)CCC(=O)N(O)C
InChi:	InChI=1S/C12H18NO6P/c1-13(15)12(14)8-7-11(20(16,17)18)9-3-5-10(19-2)6-4-9/h3-6,11,15H,7-8H2,1-2H3,(H2,16,17,18)/t11-/m0/s1
Definition date:	2012-10-04
Last modified:	2014-11-21
Release date:	2014-11-26
Identifier:	[(1S)-4-[hydroxy(methyl)amino]-1-(4-methoxyphenyl)-4-oxobutyl]phosphonic acid

1UV

1UV
Name:	(3aS,4R)-4-amino-13-cyclopropyl-8-fluoro-10-oxo-3a,4,5,6,10,13-hexahydro-1H,3H-pyrrolo[2',1':3,4][1,4]oxazepino[5,6-h]quinoline-11-carboxylic acid
Formula:	C19 H20 F N3 O4
SMILES:	O=C(O)C4=CN(c3c2c(N1CCC(N)C1COC2)c(F)cc3C4=O)C5CC5
InChi:	InChI=1S/C19H20FN3O4/c20-13-5-10-16(23(9-1-2-9)6-11(18(10)24)19(25)26)12-7-27-8-15-14(21)3-4-22(15)17(12)13/h5-6,9,14-15H,1-4,7-8,21H2,(H,25,26)/t14-,15-/m1/s1
Definition date:	2013-06-12
Last modified:	2014-11-21
Release date:	2014-11-26
Identifier:	(3aS,4R)-4-amino-13-cyclopropyl-8-fluoro-10-oxo-3a,4,5,6,10,13-hexahydro-1H,3H-pyrrolo[2',1':3,4][1,4]oxazepino[5,6-h]quinoline-11-carboxylic acid

1WB

1WB
Name:	5-methoxybenzene-1,3-dicarboxylic acid
Formula:	C9 H8 O5
SMILES:	O=C(O)c1cc(OC)cc(C(=O)O)c1
InChi:	InChI=1S/C9H8O5/c1-14-7-3-5(8(10)11)2-6(4-7)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
Definition date:	2013-06-28
Last modified:	2014-11-21
Release date:	2014-11-26
Identifier:	5-methoxybenzene-1,3-dicarboxylic acid

7A5

7A5
Name:	(8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-(3-methyl-2-oxobutyl)-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one
Formula:	C18 H25 F3 N4 O3
SMILES:	FC(F)(F)C3N(C2=NC(N1C(COCC1)C)=CC(=O)N2CC3)CC(=O)C(C)C
InChi:	InChI=1S/C18H25F3N4O3/c1-11(2)13(26)9-25-14(18(19,20)21)4-5-24-16(27)8-15(22-17(24)25)23-6-7-28-10-12(23)3/h8,11-12,14H,4-7,9-10H2,1-3H3/t12-,14+/m1/s1
Definition date:	2014-08-12
Last modified:	2014-11-21
Release date:	2014-11-26
Identifier:	(8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-(3-methyl-2-oxobutyl)-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one

3NL

3NL
Name:	3-(4-{[(2-chlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-{1-[(3S)-pyrrolidin-3-yl]-1H-pyrazol-4-yl}benzamide
Formula:	C24 H23 Cl N8 O2
SMILES:	Clc1ccccc1NC(=O)Nc2cn(nc2)c3cccc(c3)C(=O)Nc4cn(nc4)C5CNCC5
InChi:	InChI=1S/C24H23ClN8O2/c25-21-6-1-2-7-22(21)31-24(35)30-18-12-27-32(15-18)19-5-3-4-16(10-19)23(34)29-17-11-28-33(14-17)20-8-9-26-13-20/h1-7,10-12,14-15,20,26H,8-9,13H2,(H,29,34)(H2,30,31,35)/t20-/m0/s1
Definition date:	2014-09-26
Last modified:	2014-11-21
Release date:	2014-11-26
Identifier:	3-(4-{[(2-chlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-{1-[(3S)-pyrrolidin-3-yl]-1H-pyrazol-4-yl}benzamide

3QS

3QS
Name:	1-cyclopentyl-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-6-amine
Formula:	C22 H28 N6 O
SMILES:	n1ccc(nc1N2CCC(OC)CC2)Nc3ncc4c(c3)n(cc4)C5CCCC5
InChi:	InChI=1S/C22H28N6O/c1-29-18-8-11-27(12-9-18)22-23-10-6-20(26-22)25-21-14-19-16(15-24-21)7-13-28(19)17-4-2-3-5-17/h6-7,10,13-15,17-18H,2-5,8-9,11-12H2,1H3,(H,23,24,25,26)
Definition date:	2014-10-09
Last modified:	2014-11-21
Release date:	2014-11-26
Identifier:	1-cyclopentyl-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-6-amine

3QW

3QW
Name:	N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1-(propan-2-yl)-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine
Formula:	C23 H28 N8 O
SMILES:	O(C)C5CCN(c1nccc(n1)Nc4ncc3c(n(c(c2cnnc2)c3)C(C)C)c4)CC5
InChi:	InChI=1S/C23H28N8O/c1-15(2)31-19(17-13-26-27-14-17)10-16-12-25-22(11-20(16)31)28-21-4-7-24-23(29-21)30-8-5-18(32-3)6-9-30/h4,7,10-15,18H,5-6,8-9H2,1-3H3,(H,26,27)(H,24,25,28,29)
Definition date:	2014-10-09
Last modified:	2014-11-21
Release date:	2014-11-26
Identifier:	N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1-(propan-2-yl)-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine

3QY

3QY
Name:	N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine
Formula:	C20 H22 N8 O
SMILES:	O(C)C5CCN(c1nccc(n1)Nc4ncc3c(nc(c2cnnc2)c3)c4)CC5
InChi:	InChI=1S/C20H22N8O/c1-29-15-3-6-28(7-4-15)20-21-5-2-18(27-20)26-19-9-17-13(10-22-19)8-16(25-17)14-11-23-24-12-14/h2,5,8-12,15,25H,3-4,6-7H2,1H3,(H,23,24)(H,21,22,26,27)
Definition date:	2014-10-10
Last modified:	2014-11-21
Release date:	2014-11-26
Identifier:	N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine

3R0

3R0
Name:	N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-2-(1H-pyrazol-4-yl)-3H-imidazo[4,5-c]pyridin-6-amine
Formula:	C19 H21 N9 O
SMILES:	O(C)C5CCN(c1nccc(n1)Nc3ncc2nc(nc2c3)c4cnnc4)CC5
InChi:	InChI=1S/C19H21N9O/c1-29-13-3-6-28(7-4-13)19-20-5-2-16(27-19)26-17-8-14-15(11-21-17)25-18(24-14)12-9-22-23-10-12/h2,5,8-11,13H,3-4,6-7H2,1H3,(H,22,23)(H,24,25)(H,20,21,26,27)
Definition date:	2014-10-10
Last modified:	2014-11-21
Release date:	2014-11-26
Identifier:	N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-2-(1H-pyrazol-4-yl)-3H-imidazo[4,5-c]pyridin-6-amine

3R1

3R1
Name:	2,6-dichloro-N-{2-[(2-{[(2S)-1-hydroxypropan-2-yl]amino}-6-methylpyrimidin-4-yl)amino]pyridin-4-yl}benzamide
Formula:	C20 H20 Cl2 N6 O2
SMILES:	Clc1cccc(Cl)c1C(=O)Nc2cc(ncc2)Nc3nc(nc(c3)C)NC(CO)C
InChi:	InChI=1S/C20H20Cl2N6O2/c1-11-8-17(28-20(24-11)25-12(2)10-29)27-16-9-13(6-7-23-16)26-19(30)18-14(21)4-3-5-15(18)22/h3-9,12,29H,10H2,1-2H3,(H3,23,24,25,26,27,28,30)/t12-/m0/s1
Definition date:	2014-10-10
Last modified:	2014-11-21
Release date:	2014-11-26
Identifier:	2,6-dichloro-N-{2-[(2-{[(2S)-1-hydroxypropan-2-yl]amino}-6-methylpyrimidin-4-yl)amino]pyridin-4-yl}benzamide

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223532

數據於2024-08-07公開中

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