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6BH

6BH
Name:	N-[3-(benzyloxy)phenyl]-3-nitrobenzamide
Formula:	C20 H16 N2 O4
SMILES:	O=[N+]([O-])c1cccc(c1)C(=O)Nc2cccc(c2)OCc3ccccc3
InChi:	InChI=1S/C20H16N2O4/c23-20(16-8-4-10-18(12-16)22(24)25)21-17-9-5-11-19(13-17)26-14-15-6-2-1-3-7-15/h1-13H,14H2,(H,21,23)
Definition date:	2015-09-24
Last modified:	2024-09-27
Release date:	2016-09-21
Identifier:	N-[3-(benzyloxy)phenyl]-3-nitrobenzamide

6BI

6BI
Name:	[(2~{R},3~{S},4~{R},5~{R})-5-[6-(ethylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
Formula:	C18 H28 Cl N6 O8 P
SMILES:	O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c(NCCCCCCNC(=O)CCl)ncnc23
InChi:	InChI=1S/C18H28ClN6O8P/c19-7-12(26)20-5-3-1-2-4-6-21-16-13-17(23-9-22-16)25(10-24-13)18-15(28)14(27)11(33-18)8-32-34(29,30)31/h9-11,14-15,18,27-28H,1-8H2,(H,20,26)(H,21,22,23)(H2,29,30,31)/t11-,14-,15-,18-/m1/s1
Definition date:	2021-07-26
Last modified:	2024-09-27
Release date:	2022-06-01
Identifier:	[(2~{R},3~{S},4~{R},5~{R})-5-[6-[6-(2-chloranylethanoylamino)hexylamino]purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

34E

34E
Name:	(3R)-4-[4-(2-methoxyethyl)piperazin-1-yl]-N-methyl-L-valine
Formula:	C13 H27 N3 O3
SMILES:	O=C(O)C(NC)C(C)CN1CCN(CCOC)CC1
InChi:	InChI=1S/C13H27N3O3/c1-11(12(14-2)13(17)18)10-16-6-4-15(5-7-16)8-9-19-3/h11-12,14H,4-10H2,1-3H3,(H,17,18)/t11-,12+/m1/s1
Definition date:	2014-06-16
Last modified:	2024-09-27
Release date:	2014-11-12
Identifier:	(3R)-4-[4-(2-methoxyethyl)piperazin-1-yl]-N-methyl-L-valine

34H

34H
Name:	(2R)-2-HYDROXY-3-(4-HYDROXYPHENYL)PROPANOIC ACID
Formula:	C9 H10 O4
SMILES:	O=C(O)C(O)Cc1ccc(O)cc1
InChi:	InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)/t8-/m1/s1
Definition date:	2010-07-21
Last modified:	2024-09-27
Identifier:	(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoic acid

35J

35J
Name:	N-(pyridin-3-ylmethyl)thioformamide
Formula:	C7 H8 N2 S
SMILES:	S=CNCc1cccnc1
InChi:	InChI=1S/C7H8N2S/c10-6-9-5-7-2-1-3-8-4-7/h1-4,6H,5H2,(H,9,10)
Definition date:	2014-06-19
Last modified:	2024-09-27
Release date:	2015-09-30
Identifier:	N-(pyridin-3-ylmethyl)thioformamide

35P

35P
Name:	(2R,4S)-5,5-dimethyl-2-{(1R)-2-oxo-1-[(phenoxyacetyl)amino]ethyl}-1,3-thiazolidine-4-carboxylic acid
Formula:	C16 H20 N2 O5 S
SMILES:	c1c(cccc1)OCC(=O)NC(C2NC(C(S2)(C)C)C(O)=O)C=O
InChi:	InChI=1S/C16H20N2O5S/c1-16(2)13(15(21)22)18-14(24-16)11(8-19)17-12(20)9-23-10-6-4-3-5-7-10/h3-8,11,13-14,18H,9H2,1-2H3,(H,17,20)(H,21,22)/t11-,13+,14-/m1/s1
Synonyms:	OPEN FORM - PENICILLIN V
Definition date:	2014-06-19
Last modified:	2024-09-27
Release date:	2014-07-08
Identifier:	(2R,4S)-5,5-dimethyl-2-{(1R)-2-oxo-1-[(phenoxyacetyl)amino]ethyl}-1,3-thiazolidine-4-carboxylic acid

35V

35V
Name:	4-[(1R)-1-hydroxy-2-({2-[3-methoxy-4-(2-sulfanylethoxy)phenyl]ethyl}amino)ethyl]benzene-1,2-diol
Formula:	C19 H25 N O5 S
SMILES:	O(c1ccc(cc1OC)CCNCC(O)c2ccc(O)c(O)c2)CCS
InChi:	InChI=1S/C19H25NO5S/c1-24-19-10-13(2-5-18(19)25-8-9-26)6-7-20-12-17(23)14-3-4-15(21)16(22)11-14/h2-5,10-11,17,20-23,26H,6-9,12H2,1H3/t17-/m0/s1
Definition date:	2014-06-23
Last modified:	2024-09-27
Release date:	2014-07-23
Identifier:	4-[(1R)-1-hydroxy-2-({2-[3-methoxy-4-(2-sulfanylethoxy)phenyl]ethyl}amino)ethyl]benzene-1,2-diol

35Z

35Z
Name:	2-[2-(3-methoxyphenyl)pyrimidin-4-yl]-1'-prop-2-enoyl-spiro[5,6-dihydro-1~{H}-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
Formula:	C25 H25 N5 O3
SMILES:	COc1cccc(c1)c2nccc(n2)c3[nH]c4c(c3)C(=O)NCC45CCN(CC5)C(=O)C=C
InChi:	InChI=1S/C25H25N5O3/c1-3-21(31)30-11-8-25(9-12-30)15-27-24(32)18-14-20(28-22(18)25)19-7-10-26-23(29-19)16-5-4-6-17(13-16)33-2/h3-7,10,13-14,28H,1,8-9,11-12,15H2,2H3,(H,27,32)
Definition date:	2021-06-23
Last modified:	2024-09-27
Release date:	2021-10-20
Identifier:	2-[2-(3-methoxyphenyl)pyrimidin-4-yl]-1'-prop-2-enoyl-spiro[5,6-dihydro-1~{H}-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one

368

368
Name:	(1R)-2-{[AMINO(IMINO)METHYL]AMINO}-1-{4-[(4R)-4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL]PHENYL}ETHYL NICOTINATE
Formula:	C18 H21 B N4 O5
SMILES:	O=C(OC(c1ccc(cc1)B2OCC(O2)CO)CNC(=[N@H])N)c3cccnc3
InChi:	InChI=1S/C18H21BN4O5/c20-18(21)23-9-16(27-17(25)13-2-1-7-22-8-13)12-3-5-14(6-4-12)19-26-11-15(10-24)28-19/h1-8,15-16,24H,9-11H2,(H4,20,21,23)/t15-,16+/m1/s1
Definition date:	2005-05-20
Last modified:	2024-09-27
Identifier:	(1R)-2-carbamimidamido-1-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}ethyl pyridine-3-carboxylate

36D

36D
Name:	N-[(2R,3S)-3-amino-2-hydroxy-4-(thiophen-2-yl)butanoyl]-L-norvaline
Formula:	C13 H20 N2 O4 S
SMILES:	O=C(O)C(NC(=O)C(O)C(N)Cc1sccc1)CCC
InChi:	InChI=1S/C13H20N2O4S/c1-2-4-10(13(18)19)15-12(17)11(16)9(14)7-8-5-3-6-20-8/h3,5-6,9-11,16H,2,4,7,14H2,1H3,(H,15,17)(H,18,19)/t9-,10-,11+/m0/s1
Definition date:	2014-06-24
Last modified:	2024-09-27
Release date:	2015-07-29
Identifier:	N-[(2R,3S)-3-amino-2-hydroxy-4-(thiophen-2-yl)butanoyl]-L-norvaline

37O

37O
Name:	N-(4-{[3-(3,5-dimethoxyphenyl)-7-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]methyl}phenyl)propanamide
Formula:	C35 H40 N8 O4
SMILES:	O=C(Nc1ccc(cc1)CN4c2nc(ncc2CN(c3cc(OC)cc(OC)c3)C4=O)Nc5ccc(cc5)N6CCN(C)CC6)CC
InChi:	InChI=1S/C35H40N8O4/c1-5-32(44)37-26-8-6-24(7-9-26)22-43-33-25(23-42(35(43)45)29-18-30(46-3)20-31(19-29)47-4)21-36-34(39-33)38-27-10-12-28(13-11-27)41-16-14-40(2)15-17-41/h6-13,18-21H,5,14-17,22-23H2,1-4H3,(H,37,44)(H,36,38,39)
Definition date:	2014-07-01
Last modified:	2024-09-27
Release date:	2014-10-29
Identifier:	N-(4-{[3-(3,5-dimethoxyphenyl)-7-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]methyl}phenyl)propanamide

37Q

37Q
Name:	N-{1-[6-(phenylamino)pyrazin-2-yl]-1H-benzimidazol-6-yl}prop-2-enamide
Formula:	C20 H16 N6 O
SMILES:	O=C(C=C)Nc1ccc2ncn(c2c1)c4nc(Nc3ccccc3)cnc4
InChi:	InChI=1S/C20H16N6O/c1-2-20(27)24-15-8-9-16-17(10-15)26(13-22-16)19-12-21-11-18(25-19)23-14-6-4-3-5-7-14/h2-13H,1H2,(H,23,25)(H,24,27)
Definition date:	2014-07-01
Last modified:	2024-09-27
Release date:	2015-01-14
Identifier:	N-{1-[6-(phenylamino)pyrazin-2-yl]-1H-benzimidazol-6-yl}prop-2-enamide

38A

38A
Name:	(2,4,6-trimethylbenzene-1,3,5-triyl)trimethanol
Formula:	C12 H18 O3
SMILES:	OCc1c(c(c(c(c1C)CO)C)CO)C
InChi:	InChI=1S/C12H18O3/c1-7-10(4-13)8(2)12(6-15)9(3)11(7)5-14/h13-15H,4-6H2,1-3H3
Definition date:	2014-07-03
Last modified:	2024-09-27
Release date:	2015-02-04
Identifier:	(2,4,6-trimethylbenzene-1,3,5-triyl)trimethanol

38X

38X
Name:	N-[(3-methyl-1H-inden-2-yl)carbonyl]-D-alanyl-N-[(2S,4R)-1-cyclohexyl-5-hydroxy-4-methyl-3-oxopentan-2-yl]-L-tryptophanamide
Formula:	C37 H46 N4 O5
SMILES:	O=C(C(C)CO)C(NC(=O)C(NC(=O)C(NC(=O)C2=C(c1ccccc1C2)C)C)Cc4c3ccccc3nc4)CC5CCCCC5
InChi:	InChI=1S/C37H46N4O5/c1-22(21-42)34(43)32(17-25-11-5-4-6-12-25)40-37(46)33(19-27-20-38-31-16-10-9-15-29(27)31)41-35(44)24(3)39-36(45)30-18-26-13-7-8-14-28(26)23(30)2/h7-10,13-16,20,22,24-25,32-33,38,42H,4-6,11-12,17-19,21H2,1-3H3,(H,39,45)(H,40,46)(H,41,44)/t22-,24-,32+,33+/m1/s1
Definition date:	2014-07-09
Last modified:	2024-09-27
Release date:	2014-07-23
Identifier:	N-[(3-methyl-1H-inden-2-yl)carbonyl]-D-alanyl-N-[(2S,4R)-1-cyclohexyl-5-hydroxy-4-methyl-3-oxopentan-2-yl]-L-tryptophanamide

39V

39V
Name:	N-[(3-methyl-1H-inden-2-yl)carbonyl]-D-alanyl-N-[(2S,4R)-5-hydroxy-4-methyl-3-oxo-1-phenylpentan-2-yl]-L-tryptophanamide
Formula:	C37 H40 N4 O5
SMILES:	O=C(C(C)CO)C(NC(=O)C(NC(=O)C(NC(=O)C2=C(c1ccccc1C2)C)C)Cc4c3ccccc3nc4)Cc5ccccc5
InChi:	InChI=1S/C37H40N4O5/c1-22(21-42)34(43)32(17-25-11-5-4-6-12-25)40-37(46)33(19-27-20-38-31-16-10-9-15-29(27)31)41-35(44)24(3)39-36(45)30-18-26-13-7-8-14-28(26)23(30)2/h4-16,20,22,24,32-33,38,42H,17-19,21H2,1-3H3,(H,39,45)(H,40,46)(H,41,44)/t22-,24-,32+,33+/m1/s1
Definition date:	2014-07-13
Last modified:	2024-09-27
Release date:	2014-07-23
Identifier:	N-[(3-methyl-1H-inden-2-yl)carbonyl]-D-alanyl-N-[(2S,4R)-5-hydroxy-4-methyl-3-oxo-1-phenylpentan-2-yl]-L-tryptophanamide

39Y

39Y
Name:	(2E,5S)-5-methylhept-2-enoic acid
Formula:	C8 H14 O2
SMILES:	O=C(O)/C=C/CC(CC)C
InChi:	InChI=1S/C8H14O2/c1-3-7(2)5-4-6-8(9)10/h4,6-7H,3,5H2,1-2H3,(H,9,10)/b6-4+/t7-/m0/s1
Definition date:	2014-07-14
Last modified:	2024-09-27
Release date:	2014-10-08
Identifier:	(2E,5S)-5-methylhept-2-enoic acid

3A0

3A0
Name:	(2S,4S)-4-methylpiperidine-2-carboxylic acid
Formula:	C7 H13 N O2
SMILES:	O=C(O)C1NCCC(C)C1
InChi:	InChI=1S/C7H13NO2/c1-5-2-3-8-6(4-5)7(9)10/h5-6,8H,2-4H2,1H3,(H,9,10)/t5-,6-/m0/s1
Definition date:	2014-07-14
Last modified:	2024-09-27
Release date:	2014-10-08
Identifier:	(2S,4S)-4-methylpiperidine-2-carboxylic acid

3A5

3A5
Name:	(2Z,4S)-3-AZA-5-CARBOXYL-2-METHYL-4(METHYLCARBOXY)PENT-2-ENOYL
Formula:	C8 H11 N O6
SMILES:	O=C(OC)C(/N=C(/C(=O)O)C)CC(=O)O
InChi:	InChI=1S/C8H11NO6/c1-4(7(12)13)9-5(3-6(10)11)8(14)15-2/h5H,3H2,1-2H3,(H,10,11)(H,12,13)/b9-4+/t5-/m0/s1
Definition date:	2012-03-28
Last modified:	2024-09-27
Release date:	2012-10-26
Identifier:	(3S)-3-[(E)-(1-carboxyethylidene)amino]-4-methoxy-4-oxobutanoic acid (non-preferred name)

3AH

3AH
Name:	[HISTIDIN-1-YL-4H-[1,2,4]TRIAZOL-5-YL]-AMINE
Formula:	C8 H11 N7 O2
SMILES:	O=C(O)C(N)Cc2ncn(c1nc(nn1)N)c2
InChi:	InChI=1S/C8H11N7O2/c9-5(6(16)17)1-4-2-15(3-11-4)8-12-7(10)13-14-8/h2-3,5H,1,9H2,(H,16,17)(H3,10,12,13,14)/t5-/m0/s1
Definition date:	1999-12-01
Last modified:	2024-09-27
Identifier:	1-(3-amino-1H-1,2,4-triazol-5-yl)-L-histidine

3AZ

3AZ
Name:	3-(aminomethyl)benzoic acid
Formula:	C8 H9 N O2
SMILES:	O=C(O)c1cccc(c1)CN
InChi:	InChI=1S/C8H9NO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,5,9H2,(H,10,11)
Definition date:	2010-10-14
Last modified:	2024-09-27
Identifier:	3-(aminomethyl)benzoic acid

3BC

3BC
Name:	TERT-BUTYL [(1S)-1-({(1R,2S,5S)-2-[(3S,10S)-3-(CYCLOPROPYLMETHYL)-12-METHYL-4,5,8,11-TETRAOXO-10-PHENYL-2,6,9,12-TETRAAZATRIDECAN-1 -OYL]-6,6-DIMETHYL-3-AZABICYCLO[3.1.0]HEX-3-YL}CARBONYL)-2,2-DIMETHYLPROPYL]CARBAMATE
Formula:	C38 H56 N6 O8
SMILES:	O=C(N4C(C(=O)NC(C(=O)C(=O)NCC(=O)NC(c1ccccc1)C(=O)N(C)C)CC2CC2)C3C(C)(C3C4)C)C(NC(=O)OC(C)(C)C)C(C)(C)C
InChi:	InChI=1S/C38H56N6O8/c1-36(2,3)30(42-35(51)52-37(4,5)6)34(50)44-20-23-26(38(23,7)8)28(44)31(47)40-24(18-21-16-17-21)29(46)32(48)39-19-25(45)41-27(33(49)43(9)10)22-14-12-11-13-15-22/h11-15,21,23-24,26-28,30H,16-20H2,1-10H3,(H,39,48)(H,40,47)(H,41,45)(H,42,51)/t23-,24-,26-,27-,28-,30+/m0/s1
Synonyms:	N-(R-CARBOXY-ETHYL)-ALPHA-(S)-(2-PHENYLETHYL)GLYCYL-L-ARGININE-N-PHENYLAMIDE
Definition date:	2006-01-20
Last modified:	2024-09-27
Identifier:	tert-butyl [(1S)-1-{[(1R,2S,5S)-2-({(1S)-1-(cyclopropylmethyl)-3-[(2-{[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino}-2-oxoethyl)amino]-2,3-dioxopropyl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hex-3-yl]carbonyl}-2,2-dimethylpropyl]carbamate

3BL

3BL
Name:	(2S)-2-({[(3S,4aR,8aS)-2-(biphenyl-4-ylcarbonyl)decahydroisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)propanal
Formula:	C29 H34 N4 O2
SMILES:	O=CC(NCC3N(C(=O)c2ccc(c1ccccc1)cc2)CC4CCCCC4C3)Cc5cncn5
InChi:	InChI=1S/C29H34N4O2/c34-19-27(15-26-16-30-20-32-26)31-17-28-14-24-8-4-5-9-25(24)18-33(28)29(35)23-12-10-22(11-13-23)21-6-2-1-3-7-21/h1-3,6-7,10-13,16,19-20,24-25,27-28,31H,4-5,8-9,14-15,17-18H2,(H,30,32)/t24-,25-,27+,28+/m1/s1
Definition date:	2014-07-18
Last modified:	2024-09-27
Release date:	2015-02-18
Identifier:	(2S)-2-({[(3S,4aR,8aS)-2-(biphenyl-4-ylcarbonyl)decahydroisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)propanal

3BV

3BV
Name:	N-{(2S)-2-[(morpholin-4-ylacetyl)amino]-4-phenylbutanoyl}-L-leucyl-N-[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]-L-phenylalaninamide
Formula:	C40 H61 N5 O7
SMILES:	O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)C(C)CO)Cc1ccccc1)CC(C)C)CCc2ccccc2)CN3CCOCC3
InChi:	InChI=1S/C40H61N5O7/c1-27(2)22-33(37(48)29(5)26-46)42-40(51)35(24-31-14-10-7-11-15-31)44-39(50)34(23-28(3)4)43-38(49)32(17-16-30-12-8-6-9-13-30)41-36(47)25-45-18-20-52-21-19-45/h6-15,27-29,32-35,37,46,48H,16-26H2,1-5H3,(H,41,47)(H,42,51)(H,43,49)(H,44,50)/t29-,32+,33+,34+,35+,37+/m1/s1
Synonyms:	CARFILZOMIB, bound form
Definition date:	2014-07-23
Last modified:	2024-09-27
Release date:	2015-02-04
Identifier:	N-{(2S)-2-[(morpholin-4-ylacetyl)amino]-4-phenylbutanoyl}-L-leucyl-N-[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]-L-phenylalaninamide

3BY

3BY
Name:	1-methyl-L-proline
Formula:	C6 H11 N O2
SMILES:	O=C(O)C1CCCN1C
InChi:	InChI=1S/C6H11NO2/c1-7-4-2-3-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)/t5-/m0/s1
Definition date:	2014-07-23
Last modified:	2024-09-27
Release date:	2015-07-15
Identifier:	1-methyl-L-proline

3CF

3CF
Name:	3-cyano-L-phenylalanine
Formula:	C10 H10 N2 O2
SMILES:	O=C(O)C(N)Cc1cccc(C#N)c1
InChi:	InChI=1S/C10H10N2O2/c11-6-8-3-1-2-7(4-8)5-9(12)10(13)14/h1-4,9H,5,12H2,(H,13,14)/t9-/m0/s1
Definition date:	2010-09-07
Last modified:	2024-09-27
Identifier:	3-cyano-L-phenylalanine

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