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6XU

6XU
Name:	(2S)-4,4-difluoro-1-[[(4S)-4-(4-fluorophenyl)-5-methoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]pyrrolidine-2-carboxylic acid
Formula:	C22 H21 F3 N4 O4 S
SMILES:	COC(=O)C1=C(CN2CC(F)(F)C[CH]2C(O)=O)NC(=N[C]1(C)c3ccc(F)cc3)c4sccn4
InChi:	InChI=1S/C22H21F3N4O4S/c1-21(12-3-5-13(23)6-4-12)16(20(32)33-2)14(27-17(28-21)18-26-7-8-34-18)10-29-11-22(24,25)9-15(29)19(30)31/h3-8,15H,9-11H2,1-2H3,(H,27,28)(H,30,31)/t15-,21-/m0/s1
Definition date:	2016-07-20
Last modified:	2016-08-05
Release date:	2016-08-10
Identifier:	(2~{S})-4,4-bis(fluoranyl)-1-[[(4~{S})-4-(4-fluorophenyl)-5-methoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1~{H}-pyrimidin-6-yl]methyl]pyrrolidine-2-carboxylic acid

6ZM

6ZM
Name:	1-{2-[(2,3-dihydro-1H-inden-2-yl)amino]-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl}ethan-1-one
Formula:	C18 H20 N4 O
SMILES:	C1N(C(=O)C)CCc4c1cnc(NC2Cc3c(C2)cccc3)n4
InChi:	InChI=1S/C18H20N4O/c1-12(23)22-7-6-17-15(11-22)10-19-18(21-17)20-16-8-13-4-2-3-5-14(13)9-16/h2-5,10,16H,6-9,11H2,1H3,(H,19,20,21)
Definition date:	2016-08-01
Last modified:	2016-08-05
Release date:	2016-08-10
Identifier:	1-{2-[(2,3-dihydro-1H-inden-2-yl)amino]-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl}ethan-1-one

6ZN

6ZN
Name:	6-(3-{2-[(2,3-dihydro-1H-inden-2-yl)amino]-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl}propanoyl)-1,3-benzoxazol-2(3H)-one
Formula:	C26 H25 N5 O3
SMILES:	c1c6c(ccc1C(CCN3Cc2cnc(nc2CC3)NC5Cc4ccccc4C5)=O)NC(=O)O6
InChi:	InChI=1S/C26H25N5O3/c32-23(18-5-6-22-24(13-18)34-26(33)30-22)8-10-31-9-7-21-19(15-31)14-27-25(29-21)28-20-11-16-3-1-2-4-17(16)12-20/h1-6,13-14,20H,7-12,15H2,(H,30,33)(H,27,28,29)
Definition date:	2016-08-01
Last modified:	2016-08-05
Release date:	2016-08-10
Identifier:	6-(3-{2-[(2,3-dihydro-1H-inden-2-yl)amino]-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl}propanoyl)-1,3-benzoxazol-2(3H)-one

6ZO

6ZO
Name:	(3,5-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate
Formula:	C22 H21 Cl2 N3 O5
SMILES:	C(c1cc(cc(c1)Cl)Cl)OC(N4CCN(CCC(c3cc2OC(=O)Nc2cc3)=O)CC4)=O
InChi:	InChI=1S/C22H21Cl2N3O5/c23-16-9-14(10-17(24)12-16)13-31-22(30)27-7-5-26(6-8-27)4-3-19(28)15-1-2-18-20(11-15)32-21(29)25-18/h1-2,9-12H,3-8,13H2,(H,25,29)
Definition date:	2016-08-01
Last modified:	2016-08-05
Release date:	2016-08-10
Identifier:	(3,5-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate

VBM

VBM
Name:	METHYL {(7R)-6-CYANO-7-(4-CYANOPHENYL)-5-METHYL-4-[3-(TRIFLUOROMETHYL)PHENYL]-4,7-DIHYDRO[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-2-YL}CARBAMATE
Formula:	C23 H16 F3 N7 O2
SMILES:	COC(=O)N=C1NN2[CH](c3ccc(cc3)C#N)C(=C(C)N(c4cccc(c4)C(F)(F)F)C2=N1)C#N
InChi:	InChI=1S/C23H16F3N7O2/c1-13-18(12-28)19(15-8-6-14(11-27)7-9-15)33-21(29-20(31-33)30-22(34)35-2)32(13)17-5-3-4-16(10-17)23(24,25)26/h3-10,19H,1-2H3,(H,30,31,34)/t19-/m1/s1
Definition date:	2015-07-17
Last modified:	2016-07-29
Release date:	2016-08-03
Identifier:	methyl (NZ)-N-[(7R)-6-cyano-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-ylidene]carbamate

VRT

VRT
Name:	2'-(L-NORVALYL)AMINO-2'-DEOXYADENOSINE
Formula:	C15 H23 N7 O4
SMILES:	CCC[CH](N)C(=O)N[CH]1[CH](O)[CH](CO)O[CH]1n2cnc3c(N)ncnc23
InChi:	InChI=1S/C15H23N7O4/c1-2-3-7(16)14(25)21-9-11(24)8(4-23)26-15(9)22-6-20-10-12(17)18-5-19-13(10)22/h5-9,11,15,23-24H,2-4,16H2,1H3,(H,21,25)(H2,17,18,19)/t7-,8+,9+,11+,15+/m0/s1
Definition date:	2015-11-23
Last modified:	2016-07-29
Release date:	2016-08-03
Identifier:	N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]-2-azanyl-pentanamide

ZBS

ZBS
Name:	2-phenyl-~{N}-[5-[(1~{S},3~{S})-3-[5-(2-phenylethanoylamino)-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]ethanamide
Formula:	C26 H26 N6 O2 S2
SMILES:	O=C(Cc1ccccc1)Nc2sc(nn2)[CH]3CCC[CH](C3)c4sc(NC(=O)Cc5ccccc5)nn4
InChi:	InChI=1S/C26H26N6O2S2/c33-21(14-17-8-3-1-4-9-17)27-25-31-29-23(35-25)19-12-7-13-20(16-19)24-30-32-26(36-24)28-22(34)15-18-10-5-2-6-11-18/h1-6,8-11,19-20H,7,12-16H2,(H,27,31,33)(H,28,32,34)/t19-,20-/m0/s1
Definition date:	2016-06-30
Last modified:	2016-07-29
Release date:	2016-08-03
Identifier:	2-phenyl-~{N}-[5-[(1~{S},3~{S})-3-[5-(2-phenylethanoylamino)-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]ethanamide

SO8

SO8
Name:	2'-(L-ISOLEUCYL)AMINO-2'-DEOXYADENOSINE
Formula:	C16 H25 N7 O4
SMILES:	CC[CH](C)[CH](N)C(=O)N[CH]1[CH](O)[CH](CO)O[CH]1n2cnc3c(N)ncnc23
InChi:	InChI=1S/C16H25N7O4/c1-3-7(2)9(17)15(26)22-10-12(25)8(4-24)27-16(10)23-6-21-11-13(18)19-5-20-14(11)23/h5-10,12,16,24-25H,3-4,17H2,1-2H3,(H,22,26)(H2,18,19,20)/t7-,8+,9-,10+,12+,16+/m0/s1
Definition date:	2015-11-24
Last modified:	2016-07-29
Release date:	2016-08-03
Identifier:	(2S,3S)-N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]-2-azanyl-3-methyl-pentanamide

ITW

ITW
Name:	2-[(1H-indol-3-yl)methyl]prop-2-enoic acid
Formula:	C12 H11 N O2
SMILES:	OC(=O)C(=C)Cc1c2c(nc1)cccc2
InChi:	InChI=1S/C12H11NO2/c1-8(12(14)15)6-9-7-13-11-5-3-2-4-10(9)11/h2-5,7,13H,1,6H2,(H,14,15)
Definition date:	2016-05-04
Last modified:	2016-07-29
Release date:	2016-08-03
Identifier:	2-[(1H-indol-3-yl)methyl]prop-2-enoic acid

IUL

IUL
Name:	4-[(4R)-7-methyl-2,5-bis(oxidanylidene)-1-[3-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydropyrimido[4,5-d]pyridazin-4-yl]benzenecarbonitrile
Formula:	C21 H16 F3 N5 O2
SMILES:	CN1CC2=C([CH](NC(=O)N2c3cccc(c3)C(F)(F)F)c4ccc(cc4)C#N)C(=O)N1
InChi:	InChI=1S/C21H16F3N5O2/c1-28-11-16-17(19(30)27-28)18(13-7-5-12(10-25)6-8-13)26-20(31)29(16)15-4-2-3-14(9-15)21(22,23)24/h2-9,18H,11H2,1H3,(H,26,31)(H,27,30)/t18-/m1/s1
Definition date:	2015-09-24
Last modified:	2016-07-29
Release date:	2016-08-03
Identifier:	4-[(4R)-7-methyl-2,5-bis(oxidanylidene)-1-[3-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydropyrimido[4,5-d]pyridazin-4-yl]benzenecarbonitrile

IUY

IUY
Name:	ethyl (5R)-5-(4-cyanophenyl)-7-methyl-8-[3-(trifluoromethyl)phenyl]-1,5-dihydroimidazo[1,2-a]pyrimidin-4-ium-6-carboxylate
Formula:	C24 H20 F3 N4 O2
SMILES:	CCOC(=O)C1=C(C)N(c2cccc(c2)C(F)(F)F)c3[nH]cc[n+]3[CH]1c4ccc(cc4)C#N
InChi:	InChI=1S/C24H19F3N4O2/c1-3-33-22(32)20-15(2)31(19-6-4-5-18(13-19)24(25,26)27)23-29-11-12-30(23)21(20)17-9-7-16(14-28)8-10-17/h4-13,21H,3H2,1-2H3/p+1/t21-/m1/s1
Definition date:	2015-09-24
Last modified:	2016-07-29
Release date:	2016-08-03
Identifier:	ethyl (5R)-5-(4-cyanophenyl)-7-methyl-8-[3-(trifluoromethyl)phenyl]-1,5-dihydroimidazo[1,2-a]pyrimidin-4-ium-6-carboxylate

3QH

3QH
Name:	6-cyano-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]quinoline-3-carboxamide
Formula:	C20 H18 N4 O
SMILES:	C[CH](Nc1c(cnc2ccc(cc12)C#N)C(N)=O)c3ccc(C)cc3
InChi:	InChI=1S/C20H18N4O/c1-12-3-6-15(7-4-12)13(2)24-19-16-9-14(10-21)5-8-18(16)23-11-17(19)20(22)25/h3-9,11,13H,1-2H3,(H2,22,25)(H,23,24)/t13-/m1/s1
Definition date:	2016-05-20
Last modified:	2016-07-29
Release date:	2016-08-03
Identifier:	6-cyano-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]quinoline-3-carboxamide

56E

56E
Name:	ethyl N-[(5-methylthiophen-3-yl)carbonyl]glycinate
Formula:	C10 H13 N O3 S
SMILES:	C(c1csc(c1)C)(=O)NCC(=O)OCC
InChi:	InChI=1S/C10H13NO3S/c1-3-14-9(12)5-11-10(13)8-4-7(2)15-6-8/h4,6H,3,5H2,1-2H3,(H,11,13)
Definition date:	2015-08-04
Last modified:	2016-07-29
Release date:	2016-08-03
Identifier:	ethyl N-[(5-methylthiophen-3-yl)carbonyl]glycinate

63J

63J
Name:	2-(pyridin-2-yl)-N-(5-{4-[6-({[3-(trifluoromethoxy)phenyl]acetyl}amino)pyridazin-3-yl]butyl}-1,3,4-thiadiazol-2-yl)acetamide
Formula:	C26 H24 F3 N7 O3 S
SMILES:	C(c1ncccc1)C(Nc4nnc(CCCCc2nnc(cc2)NC(Cc3cccc(c3)OC(F)(F)F)=O)s4)=O
InChi:	InChI=1S/C26H24F3N7O3S/c27-26(28,29)39-20-9-5-6-17(14-20)15-22(37)31-21-12-11-18(33-34-21)7-1-2-10-24-35-36-25(40-24)32-23(38)16-19-8-3-4-13-30-19/h3-6,8-9,11-14H,1-2,7,10,15-16H2,(H,31,34,37)(H,32,36,38)
Definition date:	2016-01-19
Last modified:	2016-07-29
Release date:	2016-08-03
Identifier:	2-(pyridin-2-yl)-N-(5-{4-[6-({[3-(trifluoromethoxy)phenyl]acetyl}amino)pyridazin-3-yl]butyl}-1,3,4-thiadiazol-2-yl)acetamide

6F8

6F8
Name:	3-[(8Z,11Z)-pentadeca-8,11-dien-1-yl]benzene-1,2-diol
Formula:	C21 H32 O2
SMILES:	CCC[C@H]=[C@H]C[C@H]=[C@H]CCCCCCCc1cccc(c1O)O
InChi:	InChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h4-5,7-8,15,17-18,22-23H,2-3,6,9-14,16H2,1H3/b5-4-,8-7-
Definition date:	2016-03-29
Last modified:	2016-07-29
Release date:	2016-08-03
Identifier:	3-[(8Z,11Z)-pentadeca-8,11-dien-1-yl]benzene-1,2-diol

6FM

6FM
Name:	2'-deoxy-4'-ethynyl-2-fluoroadenosine 5'-(dihydrogen phosphate)
Formula:	C12 H13 F N5 O6 P
SMILES:	c21n(cnc1c(nc(n2)F)N)C3CC(C(C#C)(O3)COP(O)(=O)O)O
InChi:	InChI=1S/C12H13FN5O6P/c1-2-12(4-23-25(20,21)22)6(19)3-7(24-12)18-5-15-8-9(14)16-11(13)17-10(8)18/h1,5-7,19H,3-4H2,(H2,14,16,17)(H2,20,21,22)/t6-,7+,12+/m0/s1
Definition date:	2016-03-30
Last modified:	2016-07-29
Release date:	2016-08-03
Identifier:	2'-deoxy-4'-ethynyl-2-fluoroadenosine 5'-(dihydrogen phosphate)

6FN

6FN
Name:	2'-deoxy-4'-ethynyl-2-fluoroadenosine 5'-(tetrahydrogen triphosphate)
Formula:	C12 H15 F N5 O12 P3
SMILES:	c21n(cnc1c(nc(n2)F)N)C3CC(C(COP(O)(OP(=O)(O)OP(O)(O)=O)=O)(C#C)O3)O
InChi:	InChI=1S/C12H15FN5O12P3/c1-2-12(4-27-32(23,24)30-33(25,26)29-31(20,21)22)6(19)3-7(28-12)18-5-15-8-9(14)16-11(13)17-10(8)18/h1,5-7,19H,3-4H2,(H,23,24)(H,25,26)(H2,14,16,17)(H2,20,21,22)/t6-,7+,12+/m0/s1
Definition date:	2016-03-30
Last modified:	2016-07-29
Release date:	2016-08-03
Identifier:	2'-deoxy-4'-ethynyl-2-fluoroadenosine 5'-(tetrahydrogen triphosphate)

6L6

6L6
Name:	methyl (2Z)-3-hydroxy-3-(3-hydroxyphenyl)prop-2-ene(dithioate)
Formula:	C10 H10 O2 S2
SMILES:	C(O)(c1cc(ccc1)O)=CC(=S)SC
InChi:	InChI=1S/C10H10O2S2/c1-14-10(13)6-9(12)7-3-2-4-8(11)5-7/h2-6,11-12H,1H3/b9-6-
Definition date:	2016-04-27
Last modified:	2016-07-29
Release date:	2016-08-03
Identifier:	methyl (2Z)-3-hydroxy-3-(3-hydroxyphenyl)prop-2-ene(dithioate)

6S5

6S5
Name:	(S)-N-(furan-2-ylmethyl)-1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperidine-4-carboxamide
Formula:	C21 H25 N3 O3
SMILES:	O=C(NCc1occc1)C2CCN(CC2)C(=O)[CH]3Cc4ccccc4CN3
InChi:	InChI=1S/C21H25N3O3/c25-20(23-14-18-6-3-11-27-18)15-7-9-24(10-8-15)21(26)19-12-16-4-1-2-5-17(16)13-22-19/h1-6,11,15,19,22H,7-10,12-14H2,(H,23,25)/t19-/m0/s1
Definition date:	2016-06-10
Last modified:	2016-07-29
Release date:	2016-08-03
Identifier:	~{N}-(furan-2-ylmethyl)-1-[[(3~{S})-1,2,3,4-tetrahydroisoquinolin-3-yl]carbonyl]piperidine-4-carboxamide

6YF

6YF
Name:	N-[4-(3-chloranyl-4-cyano-phenoxy)-3,5-dimethoxy-phenyl]-1,1,1-tris(fluoranyl)methanesulfonamide
Formula:	C16 H12 Cl F3 N2 O5 S
SMILES:	COc1cc(N[S](=O)(=O)C(F)(F)F)cc(OC)c1Oc2ccc(C#N)c(Cl)c2
InChi:	InChI=1S/C16H12ClF3N2O5S/c1-25-13-5-10(22-28(23,24)16(18,19)20)6-14(26-2)15(13)27-11-4-3-9(8-21)12(17)7-11/h3-7,22H,1-2H3
Definition date:	2015-06-18
Last modified:	2016-07-29
Release date:	2016-08-03
Identifier:	N-[4-(3-chloranyl-4-cyano-phenoxy)-3,5-dimethoxy-phenyl]-1,1,1-tris(fluoranyl)methanesulfonamide

ZUQ

ZUQ
Name:	N-[4-[(6-chloro-[1,3]dioxolo[4,5-b]pyridin-7-yl)amino]-2-pyridyl]cyclopropanecarboxamide
Formula:	C15 H13 Cl N4 O3
SMILES:	Clc1cnc2OCOc2c1Nc3ccnc(NC(=O)C4CC4)c3
InChi:	InChI=1S/C15H13ClN4O3/c16-10-6-18-15-13(22-7-23-15)12(10)19-9-3-4-17-11(5-9)20-14(21)8-1-2-8/h3-6,8H,1-2,7H2,(H2,17,18,19,20,21)
Definition date:	2015-12-17
Last modified:	2016-07-22
Release date:	2016-07-27
Identifier:	N-[4-[(6-chloranyl-[1,3]dioxolo[4,5-b]pyridin-7-yl)amino]pyridin-2-yl]cyclopropanecarboxamide

FDZ

FDZ
Name:	1-(1,2,3-thiadiazol-5-yl)-3-[3-(trifluoromethoxy)phenyl]urea
Formula:	C10 H7 F3 N4 O2 S
SMILES:	c1cc(cc(c1)OC(F)(F)F)NC(=O)Nc2cnns2
InChi:	InChI=1S/C10H7F3N4O2S/c11-10(12,13)19-7-3-1-2-6(4-7)15-9(18)16-8-5-14-17-20-8/h1-5H,(H2,15,16,18)
Definition date:	2016-01-18
Last modified:	2016-07-22
Release date:	2016-07-27
Identifier:	1-(1,2,3-thiadiazol-5-yl)-3-[3-(trifluoromethoxy)phenyl]urea

EDZ

EDZ
Name:	1-[2-(2-hydroxyethyl)phenyl]-3-(1,2,3-thiadiazol-5-yl)urea
Formula:	C11 H12 N4 O2 S
SMILES:	c1ccc(c(c1)CCO)NC(Nc2cnns2)=O
InChi:	InChI=1S/C11H12N4O2S/c16-6-5-8-3-1-2-4-9(8)13-11(17)14-10-7-12-15-18-10/h1-4,7,16H,5-6H2,(H2,13,14,17)
Definition date:	2016-01-22
Last modified:	2016-07-22
Release date:	2016-07-27
Identifier:	1-[2-(2-hydroxyethyl)phenyl]-3-(1,2,3-thiadiazol-5-yl)urea

E1Z

E1Z
Name:	S-Trichostatin A
Formula:	C17 H22 N2 O3
SMILES:	C[CH](C=C(C)C=CC(=O)NO)C(=O)c1ccc(cc1)N(C)C
InChi:	InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m0/s1
Definition date:	2016-03-18
Last modified:	2016-07-22
Release date:	2016-07-27
Identifier:	(2E,4E,6S)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-N-oxidanyl-7-oxidanylidene-hepta-2,4-dienamide

4KT

4KT
Name:	4-methoxy-3-[2-[(3-methoxy-4-morpholin-4-yl-phenyl)amino]pyridin-4-yl]benzenecarbonitrile
Formula:	C24 H24 N4 O3
SMILES:	COc1ccc(cc1c2ccnc(Nc3ccc(N4CCOCC4)c(OC)c3)c2)C#N
InChi:	InChI=1S/C24H24N4O3/c1-29-22-6-3-17(16-25)13-20(22)18-7-8-26-24(14-18)27-19-4-5-21(23(15-19)30-2)28-9-11-31-12-10-28/h3-8,13-15H,9-12H2,1-2H3,(H,26,27)
Definition date:	2015-07-23
Last modified:	2016-07-22
Release date:	2016-07-27
Identifier:	4-methoxy-3-[2-[(3-methoxy-4-morpholin-4-yl-phenyl)amino]pyridin-4-yl]benzenecarbonitrile

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數據於2025-04-02公開中

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