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8GL

8GL
Name:	(2S)-2-azanyl-2-oxidanyl-pentanedioic acid
Formula:	C5 H9 N O5
SMILES:	N[C](O)(CCC(O)=O)C(O)=O
InChi:	InChI=1S/C5H9NO5/c6-5(11,4(9)10)2-1-3(7)8/h11H,1-2,6H2,(H,7,8)(H,9,10)/t5-/m0/s1
Definition date:	2017-07-05
Last modified:	2018-03-16
Release date:	2018-03-21
Identifier:	(2~{S})-2-azanyl-2-oxidanyl-pentanedioic acid

952

952
Name:	5-methyl-1-[(3~{S})-1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]pyrimidine-2,4-dione
Formula:	C23 H25 N3 O3
SMILES:	CC1=CN([CH]2CCCN(C2)Cc3cccc(Oc4ccccc4)c3)C(=O)NC1=O
InChi:	InChI=1S/C23H25N3O3/c1-17-14-26(23(28)24-22(17)27)19-8-6-12-25(16-19)15-18-7-5-11-21(13-18)29-20-9-3-2-4-10-20/h2-5,7,9-11,13-14,19H,6,8,12,15-16H2,1H3,(H,24,27,28)/t19-/m0/s1
Definition date:	2017-04-21
Last modified:	2018-03-16
Release date:	2018-03-21
Identifier:	5-methyl-1-[(3~{S})-1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]pyrimidine-2,4-dione

9D5

9D5
Name:	2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-2,3-dihydro-1~{H}-quinazolin-4-one
Formula:	C17 H19 N3 O2
SMILES:	CN(CCO)c1ccc(cc1)[CH]2NC(=O)c3ccccc3N2
InChi:	InChI=1S/C17H19N3O2/c1-20(10-11-21)13-8-6-12(7-9-13)16-18-15-5-3-2-4-14(15)17(22)19-16/h2-9,16,18,21H,10-11H2,1H3,(H,19,22)/t16-/m0/s1
Definition date:	2017-05-10
Last modified:	2018-03-16
Release date:	2018-03-21
Identifier:	2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-2,3-dihydro-1~{H}-quinazolin-4-one

C4V

C4V
Name:	(1R,2S)-2-(4-[bis(2-methylpropyl)amino]-3-{[(4-methylphenyl)carbamoyl]amino}phenyl)cyclopropane-1-carboxylic acid
Formula:	C26 H35 N3 O3
SMILES:	CC(CN(CC(C)C)c1ccc(cc1NC(Nc2ccc(cc2)C)=O)C3C(C(=O)O)C3)C
InChi:	InChI=1S/C26H35N3O3/c1-16(2)14-29(15-17(3)4)24-11-8-19(21-13-22(21)25(30)31)12-23(24)28-26(32)27-20-9-6-18(5)7-10-20/h6-12,16-17,21-22H,13-15H2,1-5H3,(H,30,31)(H2,27,28,32)/t21-,22-/m1/s1
Definition date:	2017-09-13
Last modified:	2018-03-16
Release date:	2018-03-21
Identifier:	(1R,2S)-2-(4-[bis(2-methylpropyl)amino]-3-{[(4-methylphenyl)carbamoyl]amino}phenyl)cyclopropane-1-carboxylic acid

8PQ

8PQ
Name:	4-bromanyl-3,5-dimethyl-1~{H}-pyrazole
Formula:	C5 H7 Br N2
SMILES:	Cc1[nH]nc(C)c1Br
InChi:	InChI=1S/C5H7BrN2/c1-3-5(6)4(2)8-7-3/h1-2H3,(H,7,8)
Definition date:	2017-02-21
Last modified:	2018-03-16
Release date:	2018-03-21
Identifier:	4-bromanyl-3,5-dimethyl-1~{H}-pyrazole

8RT

8RT
Name:	(2~{S})-~{N}1-(1-methylindol-3-yl)-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide
Formula:	C22 H21 F3 N4 O3
SMILES:	Cn1cc(NC(=O)N2CCC[CH]2C(=O)Nc3cccc(OC(F)(F)F)c3)c4ccccc14
InChi:	InChI=1S/C22H21F3N4O3/c1-28-13-17(16-8-2-3-9-18(16)28)27-21(31)29-11-5-10-19(29)20(30)26-14-6-4-7-15(12-14)32-22(23,24)25/h2-4,6-9,12-13,19H,5,10-11H2,1H3,(H,26,30)(H,27,31)/t19-/m0/s1
Definition date:	2017-02-28
Last modified:	2018-03-16
Release date:	2018-03-21
Identifier:	(2~{S})-~{N}1-(1-methylindol-3-yl)-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide

8T2

8T2
Name:	~{N}-[(5~{S})-5-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-6-[4-[[2,3-bis(oxidanyl)phenyl]carbonylamino]butylamino]-6-oxidanylidene-hexyl]-2,3-bis(oxidanyl)benzamide
Formula:	C31 H36 N4 O10
SMILES:	Oc1cccc(C(=O)NCCCCNC(=O)[CH](CCCCNC(=O)c2cccc(O)c2O)NC(=O)c3cccc(O)c3O)c1O
InChi:	InChI=1S/C31H36N4O10/c36-22-12-5-8-18(25(22)39)28(42)32-15-2-1-11-21(35-30(44)20-10-7-14-24(38)27(20)41)31(45)34-17-4-3-16-33-29(43)19-9-6-13-23(37)26(19)40/h5-10,12-14,21,36-41H,1-4,11,15-17H2,(H,32,42)(H,33,43)(H,34,45)(H,35,44)/t21-/m0/s1
Definition date:	2017-03-03
Last modified:	2018-03-16
Release date:	2018-03-21
Identifier:	~{N}-[(5~{S})-5-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-6-[4-[[2,3-bis(oxidanyl)phenyl]carbonylamino]butylamino]-6-oxidanylidene-hexyl]-2,3-bis(oxidanyl)benzamide

8TB

8TB
Name:	(3~{S},7~{R},10~{R},11~{R},13~{S})-4-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-11-methyl-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid
Formula:	C36 H42 Cl N5 O7
SMILES:	C[CH]1C[CH](N2[CH]1C=C[CH]3CCN([CH]3C2=O)C(=O)[CH]4CC[CH]5C=C[C]6(CCCN6C(=O)[CH](Cc7ccccc7Cl)NC(C)=O)C(=O)N45)C(O)=O
InChi:	InChI=1S/C36H42ClN5O7/c1-20-18-29(34(47)48)42-27(20)10-8-22-13-17-39(30(22)33(42)46)32(45)28-11-9-24-12-15-36(35(49)41(24)28)14-5-16-40(36)31(44)26(38-21(2)43)19-23-6-3-4-7-25(23)37/h3-4,6-8,10,12,15,20,22,24,26-30H,5,9,11,13-14,16-19H2,1-2H3,(H,38,43)(H,47,48)/t20-,22+,24+,26+,27+,28+,29+,30+,36-/m1/s1
Definition date:	2017-03-06
Last modified:	2018-03-16
Release date:	2018-03-21
Identifier:	(3~{S},7~{R},10~{R},11~{R},13~{S})-4-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-11-methyl-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid

8VK

8VK
Name:	ethyl (3~{S},7~{R},10~{R},11~{R},13~{S})-4-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-11-ethyl-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylate
Formula:	C39 H48 Cl N5 O7
SMILES:	CCOC(=O)[CH]1C[CH](CC)[CH]2C=C[CH]3CCN([CH]3C(=O)N12)C(=O)[CH]4CC[CH]5C=C[C]6(CCCN6C(=O)[CH](Cc7ccccc7Cl)NC(C)=O)C(=O)N45
InChi:	InChI=1S/C39H48ClN5O7/c1-4-24-22-32(37(50)52-5-2)45-30(24)13-11-25-16-20-42(33(25)36(45)49)35(48)31-14-12-27-15-18-39(38(51)44(27)31)17-8-19-43(39)34(47)29(41-23(3)46)21-26-9-6-7-10-28(26)40/h6-7,9-11,13,15,18,24-25,27,29-33H,4-5,8,12,14,16-17,19-22H2,1-3H3,(H,41,46)/t24-,25+,27+,29+,30+,31+,32+,33+,39-/m1/s1
Definition date:	2017-03-13
Last modified:	2018-03-16
Release date:	2018-03-21
Identifier:	ethyl (3~{S},7~{R},10~{R},11~{R},13~{S})-4-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-11-ethyl-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylate

8WO

8WO
Name:	6-methoxy-1-methyl-2H-pyridine-3-carboxamide
Formula:	C8 H12 N2 O2
SMILES:	COC1=CC=C(CN1C)C(N)=O
InChi:	InChI=1S/C8H12N2O2/c1-10-5-6(8(9)11)3-4-7(10)12-2/h3-4H,5H2,1-2H3,(H2,9,11)
Definition date:	2017-10-17
Last modified:	2018-03-16
Release date:	2018-03-21
Identifier:	6-methoxy-1-methyl-2~{H}-pyridine-3-carboxamide

8YJ

8YJ
Name:	2-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}benzoic acid
Formula:	C15 H11 Cl O3 S
SMILES:	c1(ccccc1SCC(=O)c2ccc(cc2)Cl)C(O)=O
InChi:	InChI=1S/C15H11ClO3S/c16-11-7-5-10(6-8-11)13(17)9-20-14-4-2-1-3-12(14)15(18)19/h1-8H,9H2,(H,18,19)
Definition date:	2017-03-20
Last modified:	2018-03-16
Release date:	2018-03-21
Identifier:	2-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}benzoic acid

90P

90P
Name:	N~2~-cyclohexyl-N~4~-(1-ethylpiperidin-4-yl)-6,7-dimethoxy-N~2~-methylquinazoline-2,4-diamine
Formula:	C24 H37 N5 O2
SMILES:	c3(nc(NC1CCN(CC)CC1)c2cc(OC)c(cc2n3)OC)N(C)C4CCCCC4
InChi:	InChI=1S/C24H37N5O2/c1-5-29-13-11-17(12-14-29)25-23-19-15-21(30-3)22(31-4)16-20(19)26-24(27-23)28(2)18-9-7-6-8-10-18/h15-18H,5-14H2,1-4H3,(H,25,26,27)
Definition date:	2017-03-24
Last modified:	2018-03-16
Release date:	2018-03-21
Identifier:	N~2~-cyclohexyl-N~4~-(1-ethylpiperidin-4-yl)-6,7-dimethoxy-N~2~-methylquinazoline-2,4-diamine

D3H

D3H
Name:	~{N}-(4-aminophenyl)-2-azanyl-ethanamide
Formula:	C8 H11 N3 O
SMILES:	NCC(=O)Nc1ccc(N)cc1
InChi:	InChI=1S/C8H11N3O/c9-5-8(12)11-7-3-1-6(10)2-4-7/h1-4H,5,9-10H2,(H,11,12)
Definition date:	2017-12-16
Last modified:	2018-03-16
Release date:	2018-03-21
Identifier:	~{N}-(4-aminophenyl)-2-azanyl-ethanamide

DE5

DE5
Name:	2-azanyl-~{N}-(1,3-thiazol-2-yl)ethanamide
Formula:	C5 H7 N3 O S
SMILES:	NCC(=O)Nc1sccn1
InChi:	InChI=1S/C5H7N3OS/c6-3-4(9)8-5-7-1-2-10-5/h1-2H,3,6H2,(H,7,8,9)
Definition date:	2018-01-15
Last modified:	2018-03-16
Release date:	2018-03-21
Identifier:	2-azanyl-~{N}-(1,3-thiazol-2-yl)ethanamide

DEW

DEW
Name:	2-azanyl-1-(6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-yl)ethanone
Formula:	C9 H12 N2 O S
SMILES:	NCC(=O)N1CCc2sccc2C1
InChi:	InChI=1S/C9H12N2OS/c10-5-9(12)11-3-1-8-7(6-11)2-4-13-8/h2,4H,1,3,5-6,10H2
Definition date:	2018-01-16
Last modified:	2018-03-16
Release date:	2018-03-21
Identifier:	2-azanyl-1-(6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-yl)ethanone

DLK

DLK
Name:	2-{1-[(2-Methoxyphenyl)amino]ethylidene}-5-phenyl-1,3-cyclohexanedione
Formula:	C21 H21 N O3
SMILES:	COc1ccccc1N[C](C)=[C]2C(=O)C[CH](CC2=O)c3ccccc3
InChi:	InChI=1S/C21H21NO3/c1-14(22-17-10-6-7-11-20(17)25-2)21-18(23)12-16(13-19(21)24)15-8-4-3-5-9-15/h3-11,16,22H,12-13H2,1-2H3/b21-14-/t16-/m0/s1
Definition date:	2018-01-24
Last modified:	2018-03-16
Release date:	2018-03-21
Identifier:	2-[1-[(2-methoxyphenyl)amino]ethylidene]-5-phenyl-cyclohexane-1,3-dione

E3S

E3S
Name:	(1R)-N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-[(3-oxo-2,3-dihydro-1,2-oxazol-5-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
Formula:	C26 H28 F N3 O5
SMILES:	c3cc2C(C(=O)Nc1cc(c(cc1)C(C)(C)C)F)N(CCc2cc3OC)C(CC4=CC(=O)NO4)=O
InChi:	InChI=1S/C26H28FN3O5/c1-26(2,3)20-8-5-16(12-21(20)27)28-25(33)24-19-7-6-17(34-4)11-15(19)9-10-30(24)23(32)14-18-13-22(31)29-35-18/h5-8,11-13,24H,9-10,14H2,1-4H3,(H,28,33)(H,29,31)/t24-/m1/s1
Definition date:	2017-11-30
Last modified:	2018-03-16
Release date:	2018-03-21
Identifier:	(1R)-N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-[(3-oxo-2,3-dihydro-1,2-oxazol-5-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide

E3V

E3V
Name:	{cis-3-[(5R)-5-[(7-fluoro-1,1-dimethyl-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridine-6(5H)-carbonyl]cyclobutyl}acetic acid
Formula:	C28 H30 F N3 O5
SMILES:	c5cc1c(CCN(C1C(=O)Nc2cc3c(c(c2)F)C(C=C3)(C)C)C(C4CC(CC(O)=O)C4)=O)nc5OC
InChi:	InChI=1S/C28H30FN3O5/c1-28(2)8-6-16-13-18(14-20(29)24(16)28)30-26(35)25-19-4-5-22(37-3)31-21(19)7-9-32(25)27(36)17-10-15(11-17)12-23(33)34/h4-6,8,13-15,17,25H,7,9-12H2,1-3H3,(H,30,35)(H,33,34)/t15-,17+,25-/m1/s1
Definition date:	2017-11-30
Last modified:	2018-03-16
Release date:	2018-03-21
Identifier:	{cis-3-[(5R)-5-[(7-fluoro-1,1-dimethyl-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridine-6(5H)-carbonyl]cyclobutyl}acetic acid

EJP

EJP
Name:	(3S)-3-(2-benzyl-3-chloro-7-oxo-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridin-6-yl)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepine-8-carbonitrile
Formula:	C24 H20 Cl N5 O3
SMILES:	N#Cc2ccc1N(C(C(COc1c2)N3C(c5c(CC3)c(n(Cc4ccccc4)n5)Cl)=O)=O)C
InChi:	InChI=1S/C24H20ClN5O3/c1-28-18-8-7-16(12-26)11-20(18)33-14-19(23(28)31)29-10-9-17-21(24(29)32)27-30(22(17)25)13-15-5-3-2-4-6-15/h2-8,11,19H,9-10,13-14H2,1H3/t19-/m0/s1
Definition date:	2018-01-14
Last modified:	2018-03-16
Release date:	2018-03-21
Identifier:	(3S)-3-(2-benzyl-3-chloro-7-oxo-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridin-6-yl)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepine-8-carbonitrile

EJY

EJY
Name:	2-benzyl-5-nitro-1H-benzimidazole
Formula:	C14 H11 N3 O2
SMILES:	c1(cc2c(cc1)nc(n2)Cc3ccccc3)[N+](=O)[O-]
InChi:	InChI=1S/C14H11N3O2/c18-17(19)11-6-7-12-13(9-11)16-14(15-12)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,15,16)
Definition date:	2018-01-16
Last modified:	2018-03-16
Release date:	2018-03-21
Identifier:	2-benzyl-5-nitro-1H-benzimidazole

F7D

F7D
Name:	(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5,8-di(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one
Formula:	C19 H15 F2 N5 O2
SMILES:	c12N(CC#C)C(=O)C(C)N(CC#C)c1nc(nc2)Nc3cc(F)c(O)c(c3)F
InChi:	InChI=1S/C19H15F2N5O2/c1-4-6-25-11(3)18(28)26(7-5-2)15-10-22-19(24-17(15)25)23-12-8-13(20)16(27)14(21)9-12/h1-2,8-11,27H,6-7H2,3H3,(H,22,23,24)/t11-/m1/s1
Definition date:	2018-03-08
Last modified:	2018-03-16
Release date:	2018-03-21
Identifier:	(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5,8-di(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one

SMT

SMT
Name:	2'-[(METHYLTHIO)ETHYLOXY]-THYMIDINE-5'-MONOPHOSPHATE
Formula:	C13 H21 N2 O9 P S
SMILES:	P(=O)(O)(O)OCC1OC(C(C1O)OCCSC)N2C(=O)NC(=O)C(C)=C2
InChi:	InChI=1S/C13H21N2O9PS/c1-7-5-15(13(18)14-11(7)17)12-10(22-3-4-26-2)9(16)8(24-12)6-23-25(19,20)21/h5,8-10,12,16H,3-4,6H2,1-2H3,(H,14,17,18)(H2,19,20,21)/t8-,9-,10-,12-/m1/s1
Definition date:	2002-09-10
Last modified:	2018-03-14
Identifier:	5-methyl-2'-O-[2-(methylsulfanyl)ethyl]uridine 5'-(dihydrogen phosphate)

6MZ

6MZ
Name:	N6-METHYLADENOSINE-5'-MONOPHOSPHATE
Formula:	C11 H16 N5 O7 P
SMILES:	c1nc2c(c(n1)NC)ncn2C3OC(COP(O)(=O)O)C(C3O)O
InChi:	InChI=1S/C11H16N5O7P/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(18)7(17)5(23-11)2-22-24(19,20)21/h3-5,7-8,11,17-18H,2H2,1H3,(H,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
Definition date:	2007-03-21
Last modified:	2018-03-14
Identifier:	N-methyladenosine 5'-(dihydrogen phosphate)

T38

T38
Name:	2'-O-ETHOXYMETHYLENE THYMIDINE 5'-MONOPHOSPHATE
Formula:	C13 H21 N2 O10 P
SMILES:	P(=O)(O)(O)OCC1OC(C(C1O)OCOCC)N2C(=O)NC(=O)C(C)=C2
InChi:	InChI=1S/C13H21N2O10P/c1-3-22-6-23-10-9(16)8(5-24-26(19,20)21)25-12(10)15-4-7(2)11(17)14-13(15)18/h4,8-10,12,16H,3,5-6H2,1-2H3,(H,14,17,18)(H2,19,20,21)/t8-,9-,10-,12-/m1/s1
Definition date:	1998-07-29
Last modified:	2018-03-14
Identifier:	2'-O-(ethoxymethyl)-5-methyluridine 5'-(dihydrogen phosphate)

T41

T41
Name:	1-(2-O-METHYL-BETA-D-ARABINOFURANOSYL)THYMIDINE 5'-MONOPHOSPHATE
Formula:	C11 H17 N2 O9 P
SMILES:	N1(C(NC(C(C)=C1)=O)=O)C2C(OC)C(C(O2)COP(=O)(O)O)O
InChi:	InChI=1S/C11H17N2O9P/c1-5-3-13(11(16)12-9(5)15)10-8(20-2)7(14)6(22-10)4-21-23(17,18)19/h3,6-8,10,14H,4H2,1-2H3,(H,12,15,16)(H2,17,18,19)/t6-,7-,8+,10-/m1/s1
Definition date:	1995-10-15
Last modified:	2018-03-14
Identifier:	5-methyl-1-(2-O-methyl-5-O-phosphono-beta-D-arabinofuranosyl)pyrimidine-2,4(1H,3H)-dione

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數據於2025-07-09公開中

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