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3KV

3KV
Name:	retinoic acid
Formula:	C20 H28 O2
SMILES:	C1C(=C(C(C)(CC1)C)[C@H]=[C@H]C(=[C@H]C=CC(=CC(O)=O)C)C)C
InChi:	InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+
Synonyms:	trans Retinoic acid
Definition date:	2014-09-08
Last modified:	2016-10-18
Release date:	2015-04-08
Identifier:	retinoic acid

J55

J55
Name:	1-(2-{(2S)-2-[(6-bromopyridin-2-yl)carbamoyl]-1,3-thiazolidin-3-yl}-2-oxoethyl)-1H-pyrazolo[3,4-b]pyridine-3-carboxamide
Formula:	C18 H16 Br N7 O3 S
SMILES:	O=C(C1SCCN1C(Cn3c2ncccc2c(n3)C(N)=O)=O)Nc4nc(ccc4)Br
InChi:	InChI=1S/C18H16BrN7O3S/c19-11-4-1-5-12(22-11)23-17(29)18-25(7-8-30-18)13(27)9-26-16-10(3-2-6-21-16)14(24-26)15(20)28/h1-6,18H,7-9H2,(H2,20,28)(H,22,23,29)/t18-/m0/s1
Definition date:	2016-09-15
Last modified:	2016-10-14
Release date:	2016-10-19
Identifier:	1-(2-{(2S)-2-[(6-bromopyridin-2-yl)carbamoyl]-1,3-thiazolidin-3-yl}-2-oxoethyl)-1H-pyrazolo[3,4-b]pyridine-3-carboxamide

J56

J56
Name:	(2S)-N-(6-bromopyridin-2-yl)-3-[(1H-indazol-1-yl)acetyl]-1,3-thiazolidine-2-carboxamide
Formula:	C18 H16 Br N5 O2 S
SMILES:	O=C(C1SCCN1C(=O)Cn3c2ccccc2cn3)Nc4nc(ccc4)Br
InChi:	InChI=1S/C18H16BrN5O2S/c19-14-6-3-7-15(21-14)22-17(26)18-23(8-9-27-18)16(25)11-24-13-5-2-1-4-12(13)10-20-24/h1-7,10,18H,8-9,11H2,(H,21,22,26)/t18-/m0/s1
Definition date:	2016-09-15
Last modified:	2016-10-14
Release date:	2016-10-19
Identifier:	(2S)-N-(6-bromopyridin-2-yl)-3-[(1H-indazol-1-yl)acetyl]-1,3-thiazolidine-2-carboxamide

78W

78W
Name:	2-oxidanylidenepropyl ~{N}-(2-chloranyl-6-fluoranyl-phenyl)carbonyl-~{N}'-(4-chlorophenyl)carbamimidothioate
Formula:	C17 H13 Cl2 F N2 O2 S
SMILES:	CC(=O)CSC(NC(=O)c1c(F)cccc1Cl)=Nc2ccc(Cl)cc2
InChi:	InChI=1S/C17H13Cl2FN2O2S/c1-10(23)9-25-17(21-12-7-5-11(18)6-8-12)22-16(24)15-13(19)3-2-4-14(15)20/h2-8H,9H2,1H3,(H,21,22,24)
Definition date:	2016-09-14
Last modified:	2016-10-14
Release date:	2016-10-19
Identifier:	2-oxidanylidenepropyl ~{N}-(2-chloranyl-6-fluoranyl-phenyl)carbonyl-~{N}'-(4-chlorophenyl)carbamimidothioate

7AV

7AV
Name:	{2-[(4-chlorophenyl)methoxy]phenyl}{5-[2-(methylamino)-1,3-thiazol-4-yl]-2,3-dihydro-1H-indol-1-yl}methanone
Formula:	C26 H22 Cl N3 O2 S
SMILES:	c1c5c(ccc1c2csc(n2)NC)N(C(c3ccccc3OCc4ccc(cc4)Cl)=O)CC5
InChi:	InChI=1S/C26H22ClN3O2S/c1-28-26-29-22(16-33-26)18-8-11-23-19(14-18)12-13-30(23)25(31)21-4-2-3-5-24(21)32-15-17-6-9-20(27)10-7-17/h2-11,14,16H,12-13,15H2,1H3,(H,28,29)
Definition date:	2016-09-26
Last modified:	2016-10-14
Release date:	2016-10-19
Identifier:	{2-[(4-chlorophenyl)methoxy]phenyl}{5-[2-(methylamino)-1,3-thiazol-4-yl]-2,3-dihydro-1H-indol-1-yl}methanone

6G1

6G1
Name:	cyclohexyl{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}methanone
Formula:	C20 H25 N3 O3 S
SMILES:	C1CN(CCN1C(=O)C2CCCCC2)S(=O)(=O)c4c3ccncc3ccc4
InChi:	InChI=1S/C20H25N3O3S/c24-20(16-5-2-1-3-6-16)22-11-13-23(14-12-22)27(25,26)19-8-4-7-17-15-21-10-9-18(17)19/h4,7-10,15-16H,1-3,5-6,11-14H2
Definition date:	2016-04-04
Last modified:	2016-10-14
Release date:	2016-10-19
Identifier:	cyclohexyl{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}methanone

6M9

6M9
Name:	2,1-benzoxaborol-1(3H)-ol
Formula:	C7 H7 B O2
SMILES:	c21B(OCc1cccc2)O
InChi:	InChI=1S/C7H7BO2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4,9H,5H2
Definition date:	2016-05-05
Last modified:	2016-10-14
Release date:	2016-10-19
Identifier:	2,1-benzoxaborol-1(3H)-ol

RC4

RC4
Name:	1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-4-yl]-3-(2-methoxy-5-methyl-phenyl)urea
Formula:	C16 H18 B N2 O5
SMILES:	COc1ccc(C)cc1NC(=O)Nc2ccc3CO[B-](O)(O)c3c2
InChi:	InChI=1S/C16H18BN2O5/c1-10-3-6-15(23-2)14(7-10)19-16(20)18-12-5-4-11-9-24-17(21,22)13(11)8-12/h3-8,21-22H,9H2,1-2H3,(H2,18,19,20)/q-1
Definition date:	2016-08-01
Last modified:	2016-10-14
Release date:	2016-10-19
Identifier:	1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-4-yl]-3-(2-methoxy-5-methyl-phenyl)urea

6Q8

6Q8
Name:	~{N}-(4-fluorophenyl)-4-(2~{H}-indazol-6-ylsulfamoyl)-3,5-dimethyl-1~{H}-pyrrole-2-carboxamide
Formula:	C20 H18 F N5 O3 S
SMILES:	Cc1[nH]c(c(C)c1[S](=O)(=O)Nc2ccc3c[nH]nc3c2)C(=O)Nc4ccc(F)cc4
InChi:	InChI=1S/C20H18FN5O3S/c1-11-18(20(27)24-15-7-4-14(21)5-8-15)23-12(2)19(11)30(28,29)26-16-6-3-13-10-22-25-17(13)9-16/h3-10,23,26H,1-2H3,(H,22,25)(H,24,27)
Definition date:	2016-05-23
Last modified:	2016-10-14
Release date:	2016-10-19
Identifier:	~{N}-(4-fluorophenyl)-4-(2~{H}-indazol-6-ylsulfamoyl)-3,5-dimethyl-1~{H}-pyrrole-2-carboxamide

6Q9

6Q9
Name:	~{N}-(2~{H}-indazol-6-yl)-3,5-dimethyl-1~{H}-pyrazole-4-sulfonamide
Formula:	C12 H13 N5 O2 S
SMILES:	Cc1[nH]nc(C)c1[S](=O)(=O)Nc2ccc3c[nH]nc3c2
InChi:	InChI=1S/C12H13N5O2S/c1-7-12(8(2)15-14-7)20(18,19)17-10-4-3-9-6-13-16-11(9)5-10/h3-6,17H,1-2H3,(H,13,16)(H,14,15)
Definition date:	2016-05-23
Last modified:	2016-10-14
Release date:	2016-10-19
Identifier:	~{N}-(2~{H}-indazol-6-yl)-3,5-dimethyl-1~{H}-pyrazole-4-sulfonamide

6VH

6VH
Name:	(1~{R},3~{S},5~{Z})-5-[2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(6~{R})-1,1,1-tris(fluoranyl)-10-methyl-2,10-bis(oxidanyl)-2-(trifluoromethyl)undeca-3,8-diyn-6-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
Formula:	C32 H40 F6 O4
SMILES:	CC(C)(O)C#CC[CH](CC#CC(O)(C(F)(F)F)C(F)(F)F)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
InChi:	InChI=1S/C32H40F6O4/c1-20-23(18-24(39)19-27(20)40)12-11-22-9-6-16-29(4)25(13-14-26(22)29)21(8-5-15-28(2,3)41)10-7-17-30(42,31(33,34)35)32(36,37)38/h11-12,21,24-27,39-42H,1,6,8-10,13-14,16,18-19H2,2-4H3/b22-11+,23-12-/t21-,24-,25-,26+,27+,29-/m1/s1
Definition date:	2016-07-06
Last modified:	2016-10-14
Release date:	2016-10-19
Identifier:	(1~{R},3~{S},5~{Z})-5-[2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(6~{R})-1,1,1-tris(fluoranyl)-10-methyl-2,10-bis(oxidanyl)-2-(trifluoromethyl)undeca-3,8-diyn-6-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol

6ZP

6ZP
Name:	2-(6'-oxo-1'-phenyl[1',6'-dihydro[2,3'-bipyridine]]-5'-yl)benzonitrile
Formula:	C23 H15 N3 O
SMILES:	N#Cc1ccccc1C3=CC(c2ncccc2)=CN(C3=O)c4ccccc4
InChi:	InChI=1S/C23H15N3O/c24-15-17-8-4-5-11-20(17)21-14-18(22-12-6-7-13-25-22)16-26(23(21)27)19-9-2-1-3-10-19/h1-14,16H
Definition date:	2016-08-01
Last modified:	2016-10-14
Release date:	2016-10-19
Identifier:	2-(6'-oxo-1'-phenyl[1',6'-dihydro[2,3'-bipyridine]]-5'-yl)benzonitrile

6ZQ

6ZQ
Name:	3-(2-chlorophenyl)-2-(2-{6-[(diethylamino)methyl]pyridin-2-yl}ethyl)-6-fluoroquinazolin-4(3H)-one
Formula:	C26 H26 Cl F N4 O
SMILES:	Clc1ccccc1N3C(=O)c2cc(F)ccc2N=C3CCc4nc(ccc4)CN(CC)CC
InChi:	InChI=1S/C26H26ClFN4O/c1-3-31(4-2)17-20-9-7-8-19(29-20)13-15-25-30-23-14-12-18(28)16-21(23)26(33)32(25)24-11-6-5-10-22(24)27/h5-12,14,16H,3-4,13,15,17H2,1-2H3
Definition date:	2016-08-01
Last modified:	2016-10-14
Release date:	2016-10-19
Identifier:	3-(2-chlorophenyl)-2-(2-{6-[(diethylamino)methyl]pyridin-2-yl}ethyl)-6-fluoroquinazolin-4(3H)-one

5JV

5JV
Name:	4-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]pent-4-enoic acid
Formula:	C13 H17 N2 O7 P
SMILES:	O=C(O)CC/C(N=Cc1c(cnc(c1O)C)COP(O)(O)=O)=C
InChi:	InChI=1S/C13H17N2O7P/c1-8(3-4-12(16)17)14-6-11-10(7-22-23(19,20)21)5-15-9(2)13(11)18/h5-6,18H,1,3-4,7H2,2H3,(H,16,17)(H2,19,20,21)/b14-6+
Definition date:	2015-10-05
Last modified:	2016-10-14
Release date:	2016-10-19
Identifier:	4-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]pent-4-enoic acid

5LL

5LL
Name:	5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
Formula:	C11 H8 N2 O4
SMILES:	O=C1NC(=O)C(=CC=Cc2occc2)C(=O)N1
InChi:	InChI=1S/C11H8N2O4/c14-9-8(10(15)13-11(16)12-9)5-1-3-7-4-2-6-17-7/h1-6H,(H2,12,13,14,15,16)/b3-1+
Definition date:	2015-10-20
Last modified:	2016-10-14
Release date:	2016-10-19
Identifier:	5-[(~{E})-3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione

5LM

5LM
Name:	5-[(E)-3-thiophen-2-ylprop-2-enylidene]-1,3-diazinane-2,4,6-trione
Formula:	C11 H8 N2 O3 S
SMILES:	O=C1NC(=O)C(=CC=Cc2sccc2)C(=O)N1
InChi:	InChI=1S/C11H8N2O3S/c14-9-8(10(15)13-11(16)12-9)5-1-3-7-4-2-6-17-7/h1-6H,(H2,12,13,14,15,16)/b3-1+
Definition date:	2015-10-20
Last modified:	2016-10-14
Release date:	2016-10-19
Identifier:	5-[(~{E})-3-thiophen-2-ylprop-2-enylidene]-1,3-diazinane-2,4,6-trione

5NJ

5NJ
Name:	6-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]-4-oxidanylidene-hexanoic acid
Formula:	C13 H18 N O8 P
SMILES:	Cc1ncc(CO[P](O)(O)=O)c(CCC(=O)CCC(O)=O)c1O
InChi:	InChI=1S/C13H18NO8P/c1-8-13(18)11(4-2-10(15)3-5-12(16)17)9(6-14-8)7-22-23(19,20)21/h6,18H,2-5,7H2,1H3,(H,16,17)(H2,19,20,21)
Definition date:	2015-10-27
Last modified:	2016-10-14
Release date:	2016-10-19
Identifier:	6-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]-4-oxidanylidene-hexanoic acid

5PD

5PD
Name:	(R)-3-hydroxy-4-((3-((2-mercaptoethyl)amino)-3-oxopropyl)amino)-2,2-dimethyl-4-oxobutyl hydrogen phosphonate
Formula:	C11 H23 N2 O6 P S
SMILES:	CC(C)(CO[PH](O)=O)[CH](O)C(=O)NCCC(=O)NCCS
InChi:	InChI=1S/C11H23N2O6PS/c1-11(2,7-19-20(17)18)9(15)10(16)13-4-3-8(14)12-5-6-21/h9,15,20-21H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H,17,18)/t9-/m0/s1
Definition date:	2015-11-04
Last modified:	2016-10-14
Release date:	2016-10-19
Identifier:	[(3~{R})-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphinic acid

5QQ

5QQ
Name:	6-[bis(fluoranyl)-[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline
Formula:	C20 H11 F3 N6
SMILES:	Fc1ccc(cc1)c2cnc3nnc(n3n2)C(F)(F)c4ccc5ncccc5c4
InChi:	InChI=1S/C20H11F3N6/c21-15-6-3-12(4-7-15)17-11-25-19-27-26-18(29(19)28-17)20(22,23)14-5-8-16-13(10-14)2-1-9-24-16/h1-11H
Definition date:	2015-11-11
Last modified:	2016-10-14
Release date:	2016-10-19
Identifier:	6-[bis(fluoranyl)-[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline

4NJ

4NJ
Name:	(5S)-3,5-bis(4-chlorobenzyl)-4-(6-chloro-1H-indol-3-yl)-5-hydroxy-1-methyl-1,5-dihydro-2H-pyrrol-2-one
Formula:	C27 H21 Cl3 N2 O2
SMILES:	C(c1ccc(cc1)Cl)C2(N(C(C(=C2c3cnc4c3ccc(c4)Cl)Cc5ccc(cc5)Cl)=O)C)O
InChi:	InChI=1S/C27H21Cl3N2O2/c1-32-26(33)22(12-16-2-6-18(28)7-3-16)25(23-15-31-24-13-20(30)10-11-21(23)24)27(32,34)14-17-4-8-19(29)9-5-17/h2-11,13,15,31,34H,12,14H2,1H3/t27-/m0/s1
Definition date:	2015-04-21
Last modified:	2016-10-14
Release date:	2016-10-19
Identifier:	(5S)-3,5-bis(4-chlorobenzyl)-4-(6-chloro-1H-indol-3-yl)-5-hydroxy-1-methyl-1,5-dihydro-2H-pyrrol-2-one

4NX

4NX
Name:	(5R)-3,5-bis(4-chlorobenzyl)-4-(6-chloro-1H-indol-3-yl)-5-hydroxyfuran-2(5H)-one
Formula:	C26 H18 Cl3 N O3
SMILES:	Clc1ccc(cc1)CC2=C(C(OC2=O)(O)Cc3ccc(cc3)Cl)c4cnc5cc(Cl)ccc45
InChi:	InChI=1S/C26H18Cl3NO3/c27-17-5-1-15(2-6-17)11-21-24(22-14-30-23-12-19(29)9-10-20(22)23)26(32,33-25(21)31)13-16-3-7-18(28)8-4-16/h1-10,12,14,30,32H,11,13H2/t26-/m1/s1
Definition date:	2015-04-23
Last modified:	2016-10-14
Release date:	2016-10-19
Identifier:	(5R)-3,5-bis(4-chlorobenzyl)-4-(6-chloro-1H-indol-3-yl)-5-hydroxyfuran-2(5H)-one

PKZ

PKZ
Name:	Palmitoyl-CoA
Formula:	C37 H66 N7 O17 P3 S
SMILES:	C(CC(SCCNC(CCNC(C(C(C)(COP(OP(OCC3C(C(C(n2c1ncnc(c1nc2)N)O3)O)OP(O)(O)=O)(=O)O)(O)=O)C)O)=O)=O)=O)CCCCCCCCCCCCC
InChi:	InChI=1S/C37H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h24-26,30-32,36,47-48H,4-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t26-,30-,31-,32+,36-/m1/s1
Definition date:	2015-09-29
Last modified:	2016-10-12
Release date:	2016-08-31
Identifier:	S-{(3R,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} hexadecanethioate (non-preferred name)

76M

76M
Name:	[(2~{S},5~{R})-1-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]-5-azaniumyl-6-oxidanyl-6-oxidanylidene-hexan-2-yl]-(2-methylpropyl)azanium
Formula:	C19 H33 N7 O5
SMILES:	CC(C)C[NH2+][CH](CC[CH]([NH3+])C(O)=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
InChi:	InChI=1S/C19H31N7O5/c1-9(2)6-22-10(3-4-11(20)19(29)30)5-12-14(27)15(28)18(31-12)26-8-25-13-16(21)23-7-24-17(13)26/h7-12,14-15,18,22,27-28H,3-6,20H2,1-2H3,(H,29,30)(H2,21,23,24)/p+2/t10-,11+,12+,14+,15+,18+/m0/s1
Definition date:	2016-09-06
Last modified:	2016-10-07
Release date:	2016-10-12
Identifier:	[(2~{S},5~{R})-1-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]-5-azaniumyl-6-oxidanyl-6-oxidanylidene-hexan-2-yl]-(2-methylpropyl)azanium

77X

77X
Name:	1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one
Formula:	C15 H17 N3 O
SMILES:	CCC(=O)N1CCc2[nH]nc(c2C1)c3ccccc3
InChi:	InChI=1S/C15H17N3O/c1-2-14(19)18-9-8-13-12(10-18)15(17-16-13)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,16,17)
Definition date:	2016-09-12
Last modified:	2016-10-07
Release date:	2016-10-12
Identifier:	1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one

7A9

7A9
Name:	palonosetron
Formula:	C19 H24 N2 O
SMILES:	O=C1N(C[CH]2CCCc3cccc1c23)[CH]4CN5CCC4CC5
InChi:	InChI=1S/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2/t15-,17+/m0/s1
Definition date:	2016-09-21
Last modified:	2016-10-07
Release date:	2016-10-12
Identifier:	(3~{a}~{R})-2-[(3~{S})-1-azabicyclo[2.2.2]octan-3-yl]-3~{a},4,5,6-tetrahydro-3~{H}-benzo[de]isoquinolin-1-one

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224931

數據於2024-09-11公開中

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