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4PO

4PO
Name:	alpha-(4-pyridyl-1-oxide)-N-tert-butylnitrone
Formula:	C10 H14 N2 O2
SMILES:	CC(C)(C)[N+]([O-])=Cc1cc[n+]([O-])cc1
InChi:	InChI=1S/C10H14N2O2/c1-10(2,3)12(14)8-9-4-6-11(13)7-5-9/h4-8H,1-3H3/b12-8-
Synonyms:	4-POBN
Definition date:	2010-01-21
Last modified:	2020-06-17
Identifier:	N-tert-butyl-1-(1-oxidanidylpyridin-1-ium-4-yl)methanimine oxide

4PT

4PT
Name:	(2R)-3-{[(S)-{[(2S,3R,5S,6S)-2,6-DIHYDROXY-3,4,5-TRIS(PHOSPHONOOXY)CYCLOHEXYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-(1-HYDROXY BUTOXY)PROPYL BUTYRATE
Formula:	C17 H36 O22 P4
SMILES:	O=P(OC1C(OP(=O)(O)O)C(O)C(OP(=O)(O)OCC(OC(O)CCC)COC(=O)CCC)C(O)C1OP(=O)(O)O)(O)O
InChi:	InChI=1S/C17H36O22P4/c1-3-5-10(18)33-7-9(35-11(19)6-4-2)8-34-43(31,32)39-14-12(20)15(36-40(22,23)24)17(38-42(28,29)30)16(13(14)21)37-41(25,26)27/h9,11-17,19-21H,3-8H2,1-2H3,(H,31,32)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)/t9-,11?,12+,13+,14-,15+,16-,17-/m1/s1
Synonyms:	DIC4-PHOSPHATIDYLINOSITOL(3,4,5)TRISPHOSPHATE
Definition date:	2004-06-21
Last modified:	2020-06-17
Identifier:	(2R)-3-{[(R)-{[(1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}-2-(1-hydroxybutoxy)propyl butanoate

4PW

4PW
Name:	Levoglucosan
Formula:	C6 H10 O5
SMILES:	OC1C(C2OC(C1O)OC2)O
InChi:	InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1
Synonyms:	(1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
Definition date:	2015-05-05
Last modified:	2020-06-17
Release date:	2015-09-16
Identifier:	(1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (non-preferred name)

4Q1

4Q1
Name:	fumitremorgen B
Formula:	C27 H33 N3 O5
SMILES:	COc1ccc2c(c1)n(c5c2C(C4(C(=O)N3CCCC3C(N4C5C=C(/C)C)=O)O)O)CC=C(C)C
InChi:	InChI=1S/C27H33N3O5/c1-15(2)10-12-28-20-14-17(35-5)8-9-18(20)22-23(28)21(13-16(3)4)30-25(32)19-7-6-11-29(19)26(33)27(30,34)24(22)31/h8-10,13-14,19,21,24,31,34H,6-7,11-12H2,1-5H3/t19-,21-,24-,27+/m0/s1
Synonyms:	(5aR,6S,12S,14aS)-5a,6-dihydroxy-9-methoxy-11-(3-methylbut-2-en-1-yl)-12-(2-methylprop-1-en-1-yl)-1,2,3,5a,6,11,12,14a- octahydro-5H,14H-pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14-dione
Definition date:	2015-05-07
Last modified:	2020-06-17
Release date:	2015-11-04
Identifier:	(5aR,6S,12S,14aS)-5a,6-dihydroxy-9-methoxy-11-(3-methylbut-2-en-1-yl)-12-(2-methylprop-1-en-1-yl)-1,2,3,5a,6,11,12,14a-octahydro-5H,14H-pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14-dione

4TZ

4TZ
Name:	4-{[(4-CYANOPHENYL)(4H-1,2,4-TRIAZOL-4-YL)AMINO]METHYL}PHENYL SULFAMATE
Formula:	C16 H14 N6 O3 S
SMILES:	O=S(=O)(Oc1ccc(cc1)CN(n2cnnc2)c3ccc(C#N)cc3)N
InChi:	InChI=1S/C16H14N6O3S/c17-9-13-1-5-15(6-2-13)22(21-11-19-20-12-21)10-14-3-7-16(8-4-14)25-26(18,23)24/h1-8,11-12H,10H2,(H2,18,23,24)
Synonyms:	4-[(4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]-4H-[1,2,4]-TRIAZOLE
Definition date:	2005-02-01
Last modified:	2020-06-17
Identifier:	4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]methyl}phenyl sulfamate

4U3

4U3
Name:	5-chloro-2'-deoxycytidine 5'-(dihydrogen phosphate)
Formula:	C9 H13 Cl N3 O7 P
SMILES:	C1(N=C(N)C(Cl)=CN1C2OC(COP(=O)(O)O)C(O)C2)=O
InChi:	InChI=1S/C9H13ClN3O7P/c10-4-2-13(9(15)12-8(4)11)7-1-5(14)6(20-7)3-19-21(16,17)18/h2,5-7,14H,1,3H2,(H2,11,12,15)(H2,16,17,18)/t5-,6+,7+/m0/s1
Synonyms:	5-Chloro-5'-deoxycytidine
Definition date:	2015-05-27
Last modified:	2020-06-17
Release date:	2015-08-19
Identifier:	5-chloro-2'-deoxycytidine 5'-(dihydrogen phosphate)

4UO

4UO
Name:	2,3-dihydroxanthosine
Formula:	C10 H12 N4 O6
SMILES:	O=C1NC(=O)Nc2c1ncn2C3C(C(C(O3)CO)O)O
InChi:	InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1
Synonyms:	Xanthosine
Definition date:	2015-06-01
Last modified:	2020-06-17
Release date:	2015-07-01
Identifier:	2,3-dihydroxanthosine

4V6

4V6
Name:	(3R)-7-chloro-2,3,4-trimethyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide
Formula:	C10 H13 Cl N2 O2 S
SMILES:	c2c1S(N(C(C)N(c1ccc2Cl)C)C)(=O)=O
InChi:	InChI=1S/C10H13ClN2O2S/c1-7-12(2)9-5-4-8(11)6-10(9)16(14,15)13(7)3/h4-7H,1-3H3/t7-/m1/s1
Synonyms:	BPAM-321
Definition date:	2015-06-04
Last modified:	2020-06-17
Release date:	2016-02-17
Identifier:	(3R)-7-chloro-2,3,4-trimethyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide

4VO

4VO
Name:	(2S,3S,3aR,5aR,6R,11bR,11cS)-3a-methoxy-3,14-dimethyl-2-phenyl-2,3,3a,6,7,11c-hexahydro-1H-6,11b-(epiminoethano)-3,5a-m ethanonaphtho[2,1-g]indol-10-ol
Formula:	C28 H32 N2 O2
SMILES:	C2CN(C)C3Cc1ccc(O)cc1C24C36C=CC5(C4NC(C5(C6)C)c7ccccc7)OC
InChi:	InChI=1S/C28H32N2O2/c1-25-17-26-11-12-28(25,32-3)24(29-23(25)18-7-5-4-6-8-18)27(26)13-14-30(2)22(26)15-19-9-10-20(31)16-21(19)27/h4-12,16,22-24,29,31H,13-15,17H2,1-3H3/t22-,23+,24+,25+,26-,27+,28+/m1/s1
Synonyms:	BU72
Definition date:	2015-06-06
Last modified:	2020-06-17
Release date:	2015-08-05
Identifier:	(2S,3S,3aR,5aR,6R,11bR,11cS)-3a-methoxy-3,14-dimethyl-2-phenyl-2,3,3a,6,7,11c-hexahydro-1H-6,11b-(epiminoethano)-3,5a-methanonaphtho[2,1-g]indol-10-ol

4WW

4WW
Name:	bis(cyanido-kappaC)(dicarbonyl)-mu-(oxomethylidene)[mu-propane-1,3-bis(thiolate)-1kappa~2~S~1~,S~3~:2kappa~2~S~1~,S~3~] diiron(2+)
Formula:	C8 H6 Fe2 N2 O3 S2
SMILES:	O=C1[Fe]\|2(S\|3CCCS\|2[Fe]1\|3(C#N)C#[O+])(C#N)C#[O+]
InChi:	InChI=1S/C3H6S2.2CN.3CO.2Fe/c4-2-1-3-5
Synonyms:	propane-dithiolato-bridged [2Fe2S] cluster
Definition date:	2015-06-15
Last modified:	2020-06-17
Release date:	2015-11-11

4WX

4WX
Name:	bis(cyanido-kappaC)(dicarbonyl)-mu-(oxomethylidene)-mu-(sulfanediyldimethanethiolatato-1kappaS:2kappaS)diiron(2+)
Formula:	C7 H4 Fe2 N2 O3 S3
SMILES:	O=C1[Fe]\|2(S\|3CSCS\|2[Fe]1\|3(C#N)C#[O+])(C#N)C#[O+]
InChi:	InChI=1S/C2H4S3.2CN.3CO.2Fe/c3-1-5-2-4
Synonyms:	sulfuro-dimethyl-dithiolato-bridged [2Fe2S] cluster
Definition date:	2015-06-15
Last modified:	2020-06-17
Release date:	2015-11-11

4XW

4XW
Name:	(5S,6S,9R,13R)-2,3-didehydro-5,6,7,8,9,10,11,12,13,14-decahydroretinoic acid
Formula:	C20 H36 O2
SMILES:	C1(C=CCC(C1CCC(CCCC(C)CC(=O)O)C)C)(C)C
InChi:	InChI=1S/C20H36O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h7,13,15-18H,6,8-12,14H2,1-5H3,(H,21,22)/t15-,16-,17+,18+/m1/s1
Synonyms:	9-cis-13,14-dihydroretinoic acid
Definition date:	2015-06-18
Last modified:	2020-06-17
Release date:	2016-03-30
Identifier:	(5S,6S,9R,13R)-2,3-didehydro-5,6,7,8,9,10,11,12,13,14-decahydroretinoic acid

4YP

4YP
Name:	2-amino-5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione
Formula:	C18 H25 N O3
SMILES:	CC(=[C@H]CCC(=[C@H]CC=1C(C(=C(C(C=1C)=O)N)OC)=O)C)C
InChi:	InChI=1S/C18H25NO3/c1-11(2)7-6-8-12(3)9-10-14-13(4)16(20)15(19)18(22-5)17(14)21/h7,9H,6,8,10,19H2,1-5H3/b12-9+
Synonyms:	rhodoquinone-2
Definition date:	2015-06-26
Last modified:	2020-06-17
Release date:	2015-08-05
Identifier:	2-amino-5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione

4Z5

4Z5
Name:	1-(3,3-dimethylbutyl)-3-{2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl}urea
Formula:	C23 H29 F N6 O
SMILES:	O=C(Nc1cc(c(cc1F)C)c2c(nc3c(c2)cnc(n3)NC)C)NCCC(C)(C)C
InChi:	InChI=1S/C23H29FN6O/c1-13-9-18(24)19(29-22(31)26-8-7-23(3,4)5)11-16(13)17-10-15-12-27-21(25-6)30-20(15)28-14(17)2/h9-12H,7-8H2,1-6H3,(H2,26,29,31)(H,25,27,28,30)
Synonyms:	LY3009120
Definition date:	2015-06-29
Last modified:	2020-06-17
Release date:	2015-07-15
Identifier:	1-(3,3-dimethylbutyl)-3-{2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl}urea

513

513
Name:	1-(5-BROMO-1-BENZOTHIOPHEN-3-YL)METHANAMINE
Formula:	C9 H8 Br N S
SMILES:	Brc2cc1c(scc1CN)cc2
InChi:	InChI=1S/C9H8BrNS/c10-7-1-2-9-8(3-7)6(4-11)5-12-9/h1-3,5H,4,11H2
Synonyms:	FRAGMENT CC33513
Definition date:	2011-12-08
Last modified:	2020-06-17
Identifier:	1-(5-bromo-1-benzothiophen-3-yl)methanamine

515

515
Name:	3-({5-[(N-ACETYL-3-{4-[(CARBOXYCARBONYL)(2-CARBOXYPHENYL)AMINO]-1-NAPHTHYL}-L-ALANYL)AMINO]PENTYL}OXY)-2-NAPHTHOIC ACID
Formula:	C40 H37 N3 O10
SMILES:	O=C(O)c1ccccc1N(C(=O)C(=O)O)c3c2c(cccc2)c(cc3)CC(NC(=O)C)C(=O)NCCCCCOc5c(cc4c(cccc4)c5)C(=O)O
InChi:	InChI=1S/C40H37N3O10/c1-24(44)42-32(36(45)41-19-9-2-10-20-53-35-23-26-12-4-3-11-25(26)21-31(35)39(49)50)22-27-17-18-34(29-14-6-5-13-28(27)29)43(37(46)40(51)52)33-16-8-7-15-30(33)38(47)48/h3-8,11-18,21,23,32H,2,9-10,19-20,22H2,1H3,(H,41,45)(H,42,44)(H,47,48)(H,49,50)(H,51,52)/t32-/m0/s1
Synonyms:	COMPOUND 23
Definition date:	2003-01-30
Last modified:	2020-06-17
Identifier:	3-[(5-{[(2S)-2-(acetylamino)-3-{4-[(carboxycarbonyl)(2-carboxyphenyl)amino]naphthalen-1-yl}propanoyl]amino}pentyl)oxy]naphthalene-2-carboxylic acid (non-preferred name)

51G

51G
Name:	gentamicin C1
Formula:	C21 H43 N5 O7
SMILES:	OC1C(NC)C(C)(O)COC1OC2C(CC(N)C(C2O)OC3OC(CCC3N)C(NC)C)N
InChi:	InChI=1S/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3/t9-,10-,11+,12-,13+,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1
Synonyms:	(1S,2S,3R,4S,6R)-4,6-diamino-3-({(2R,3R,6S)-3-amino-6-[(1R)-1-(methylamino)ethyl]tetrahydro-2H-pyran-2-yl}oxy)-2-hydrox ycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside
Definition date:	2015-07-09
Last modified:	2020-06-17
Release date:	2016-03-16
Identifier:	(1S,2S,3R,4S,6R)-4,6-diamino-3-({(2R,3R,6S)-3-amino-6-[(1R)-1-(methylamino)ethyl]tetrahydro-2H-pyran-2-yl}oxy)-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside

51Q

51Q
Name:	(2S)-2-[(3-hydroxy-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl)sulfanyl]propanoic acid
Formula:	C6 H7 N3 O4 S
SMILES:	OC(=O)C(SC=1C(=O)NC(O)=NN=1)C
InChi:	InChI=1S/C6H7N3O4S/c1-2(5(11)12)14-4-3(10)7-6(13)9-8-4/h2H,1H3,(H,11,12)(H2,7,9,10,13)/t2-/m0/s1
Synonyms:	TyC5-03
Definition date:	2015-07-13
Last modified:	2020-06-17
Release date:	2016-10-19
Identifier:	(2S)-2-[(3-hydroxy-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl)sulfanyl]propanoic acid

52I

52I
Name:	(2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1R)-1-(2-methylpropyl)phthalazin-2(1H)-yl]prop-2 -en-1-one
Formula:	C28 H32 N6 O3
SMILES:	O=C(C=Cc1cc(cc(OC)c1OC)Cc2cnc(nc2N)N)N4N=Cc3ccccc3C4CC(C)C
InChi:	InChI=1S/C28H32N6O3/c1-17(2)11-23-22-8-6-5-7-20(22)16-32-34(23)25(35)10-9-19-12-18(14-24(36-3)26(19)37-4)13-21-15-31-28(30)33-27(21)29/h5-10,12,14-17,23H,11,13H2,1-4H3,(H4,29,30,31,33)/b10-9+/t23-/m1/s1
Synonyms:	(R,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)-1-(1-isobutylphthalazin-2(1H)-yl)prop-2-en-1-one
Definition date:	2012-04-17
Last modified:	2020-06-17
Release date:	2013-02-08
Identifier:	(2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1R)-1-(2-methylpropyl)phthalazin-2(1H)-yl]prop-2-en-1-one

52L

52L
Name:	DAHP Oxime
Formula:	C7 H14 N O10 P
SMILES:	N(/O)=C(C(O)=O)CC(C(O)C(COP(O)(O)=O)O)O
InChi:	InChI=1S/C7H14NO10P/c9-4(1-3(8-14)7(12)13)6(11)5(10)2-18-19(15,16)17/h4-6,9-11,14H,1-2H2,(H,12,13)(H2,15,16,17)/b8-3+/t4-,5-,6+/m1/s1
Synonyms:	(2E,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxyimino)-7-(phosphonooxy)heptanoic acid
Definition date:	2015-07-16
Last modified:	2020-06-17
Release date:	2016-08-10
Identifier:	(2E,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxyimino)-7-(phosphonooxy)heptanoic acid

52U

52U
Name:	(3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
Formula:	C29 H40 N2 O8 S
SMILES:	c4cc(S(N(CC(O)C(NC(OC2C1C(OCC1)OCC2)=O)Cc3ccccc3)CC(C)C)(=O)=O)ccc4OC
InChi:	InChI=1S/C29H40N2O8S/c1-20(2)18-31(40(34,35)23-11-9-22(36-3)10-12-23)19-26(32)25(17-21-7-5-4-6-8-21)30-29(33)39-27-14-16-38-28-24(27)13-15-37-28/h4-12,20,24-28,32H,13-19H2,1-3H3,(H,30,33)/t24-,25-,26+,27-,28+/m0/s1
Synonyms:	GRL-0476
Definition date:	2015-07-20
Last modified:	2020-06-17
Release date:	2016-01-13
Identifier:	(3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate

52Z

52Z
Name:	(3R,3aS,4S,7aS)-3-hydroxyhexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-3-hydroxy-1-(4-methoxyphenyl)-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butan-2-yl]carbamate
Formula:	C30 H42 N2 O10 S
SMILES:	c1cc(ccc1S(=O)(N(CC(C(Cc2ccc(cc2)OC)NC(OC3C4C(O)COC4OCC3)=O)O)CC(C)C)=O)OC
InChi:	InChI=1S/C30H42N2O10S/c1-19(2)16-32(43(36,37)23-11-9-22(39-4)10-12-23)17-25(33)24(15-20-5-7-21(38-3)8-6-20)31-30(35)42-27-13-14-40-29-28(27)26(34)18-41-29/h5-12,19,24-29,33-34H,13-18H2,1-4H3,(H,31,35)/t24-,25+,26-,27-,28-,29-/m0/s1
Synonyms:	GRL-085
Definition date:	2015-07-20
Last modified:	2020-06-17
Release date:	2016-01-13
Identifier:	(3R,3aS,4S,7aS)-3-hydroxyhexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-3-hydroxy-1-(4-methoxyphenyl)-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butan-2-yl]carbamate

532

532
Name:	(5S)-2-amino-3-methyl-5-[3-(pyridin-3-yl)phenyl]-5-(thiophen-3-yl)-3,5-dihydro-4H-imidazol-4-one
Formula:	C19 H16 N4 O S
SMILES:	O=C4N(C(=NC4(c1ccsc1)c3cccc(c2cccnc2)c3)N)C
InChi:	InChI=1S/C19H16N4OS/c1-23-17(24)19(22-18(23)20,16-7-9-25-12-16)15-6-2-4-13(10-15)14-5-3-8-21-11-14/h2-12H,1H3,(H2,20,22)/t19-/m0/s1
Synonyms:	WAY-253284
Definition date:	2011-06-03
Last modified:	2020-06-17
Identifier:	(5S)-2-amino-3-methyl-5-[3-(pyridin-3-yl)phenyl]-5-(thiophen-3-yl)-3,5-dihydro-4H-imidazol-4-one

53I

53I
Name:	(2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1R)-1-(2-methylprop-1-en-1-yl)phthalazin-2(1H)-y l]prop-2-en-1-one
Formula:	C28 H30 N6 O3
SMILES:	O=C(C=Cc1cc(cc(OC)c1OC)Cc2cnc(nc2N)N)N4N=Cc3ccccc3C4C=C(/C)C
InChi:	InChI=1S/C28H30N6O3/c1-17(2)11-23-22-8-6-5-7-20(22)16-32-34(23)25(35)10-9-19-12-18(14-24(36-3)26(19)37-4)13-21-15-31-28(30)33-27(21)29/h5-12,14-16,23H,13H2,1-4H3,(H4,29,30,31,33)/b10-9+/t23-/m1/s1
Synonyms:	(R,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)-1-(1-(2-methylprop-1-en-1-yl)phthalazin-2(1H)-yl)pr op-2-en-1-one
Definition date:	2012-04-17
Last modified:	2020-06-17
Release date:	2013-02-08
Identifier:	(2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1R)-1-(2-methylprop-1-en-1-yl)phthalazin-2(1H)-yl]prop-2-en-1-one

53J

53J
Name:	(2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylprop-1-en-1-yl)phthalazin-2(1H)-y l]prop-2-en-1-one
Formula:	C28 H30 N6 O3
SMILES:	O=C(C=Cc1cc(cc(OC)c1OC)Cc2cnc(nc2N)N)N4N=Cc3ccccc3C4C=C(/C)C
InChi:	InChI=1S/C28H30N6O3/c1-17(2)11-23-22-8-6-5-7-20(22)16-32-34(23)25(35)10-9-19-12-18(14-24(36-3)26(19)37-4)13-21-15-31-28(30)33-27(21)29/h5-12,14-16,23H,13H2,1-4H3,(H4,29,30,31,33)/b10-9+/t23-/m0/s1
Synonyms:	(S,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)-1-(1-(2-methylprop-1-en-1-yl)phthalazin-2(1H)-yl)pr op-2-en-1-one
Definition date:	2012-04-17
Last modified:	2020-06-17
Release date:	2013-02-08
Identifier:	(2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylprop-1-en-1-yl)phthalazin-2(1H)-yl]prop-2-en-1-one

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