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634

634
Name:	N-[3-({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)phenyl]propanamide
Formula:	C19 H19 N7 O2
SMILES:	c23c(nc(Nc1cn(C)nc1)nc2ncc3)Oc4cc(NC(CC)=O)ccc4
InChi:	InChI=1S/C19H19N7O2/c1-3-16(27)22-12-5-4-6-14(9-12)28-18-15-7-8-20-17(15)24-19(25-18)23-13-10-21-26(2)11-13/h4-11H,3H2,1-2H3,(H,22,27)(H2,20,23,24,25)
Synonyms:	Bound form of N-[3-({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)phenyl]prop-2-enamide
Definition date:	2016-01-18
Last modified:	2024-09-27
Release date:	2016-02-03
Identifier:	N-[3-({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)phenyl]propanamide

63A

63A
Name:	1-[(3R,4R)-3-[({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-(trifluoromethyl)pyrr olidin-1-yl]propan-1-one
Formula:	C19 H22 F3 N7 O2
SMILES:	N1(C(=O)CC)CC(C(F)(F)F)C(C1)COc2c4c(nc(n2)Nc3cn(nc3)C)ncc4
InChi:	InChI=1S/C19H22F3N7O2/c1-3-15(30)29-7-11(14(9-29)19(20,21)22)10-31-17-13-4-5-23-16(13)26-18(27-17)25-12-6-24-28(2)8-12/h4-6,8,11,14H,3,7,9-10H2,1-2H3,(H2,23,25,26,27)/t11-,14+/m1/s1
Synonyms:	Bound form of 1-[(3R,4R)-3-[({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-(trifluoromethyl)pyrro lidin-1-yl]prop-2-en-1-one
Definition date:	2016-01-18
Last modified:	2024-09-27
Release date:	2016-02-03
Identifier:	1-[(3R,4R)-3-[({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one

63R

63R
Name:	N-{(3R)-1-[4-(morpholin-4-yl)benzene-1-carbonyl]piperidin-3-yl}-N-phenylacetamide
Formula:	C24 H29 N3 O3
SMILES:	C4N(C(=O)c1ccc(cc1)N2CCOCC2)CC(N(C(C)=O)c3ccccc3)CC4
InChi:	InChI=1S/C24H29N3O3/c1-19(28)27(22-6-3-2-4-7-22)23-8-5-13-26(18-23)24(29)20-9-11-21(12-10-20)25-14-16-30-17-15-25/h2-4,6-7,9-12,23H,5,8,13-18H2,1H3/t23-/m1/s1
Definition date:	2019-07-29
Last modified:	2024-09-27
Release date:	2020-01-29
Identifier:	N-{(3R)-1-[4-(morpholin-4-yl)benzene-1-carbonyl]piperidin-3-yl}-N-phenylacetamide

63U

63U
Name:	(2S)-2-[(1R)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
Formula:	C16 H19 N3 O4 S
SMILES:	O=C(C1=C(C)CSC(N1)C(C=O)NC(C(c2ccccc2)N)=O)O
InChi:	InChI=1S/C16H19N3O4S/c1-9-8-24-15(19-13(9)16(22)23)11(7-20)18-14(21)12(17)10-5-3-2-4-6-10/h2-7,11-12,15,19H,8,17H2,1H3,(H,18,21)(H,22,23)/t11-,12-,15+/m1/s1
Definition date:	2016-01-21
Last modified:	2024-09-27
Release date:	2016-12-14
Identifier:	(2S)-2-[(1R)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

63V

63V
Name:	(2S)-5-methylidene-2-{(1R)-2-oxo-1-[(thiophen-2-ylacetyl)amino]ethyl}-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
Formula:	C14 H14 N2 O4 S2
SMILES:	O=C(C1=NC(SCC/1=C)C(C=O)NC(=O)Cc2sccc2)O
InChi:	InChI=1S/C14H14N2O4S2/c1-8-7-22-13(16-12(8)14(19)20)10(6-17)15-11(18)5-9-3-2-4-21-9/h2-4,6,10,13H,1,5,7H2,(H,15,18)(H,19,20)/t10-,13+/m1/s1
Definition date:	2016-01-21
Last modified:	2024-09-27
Release date:	2016-12-14
Identifier:	(2S)-5-methylidene-2-{(1R)-2-oxo-1-[(thiophen-2-ylacetyl)amino]ethyl}-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

64D

64D
Name:	4-({[(4-chlorophenyl)sulfonyl]amino}methyl)piperidine-1-carboxylic acid
Formula:	C13 H17 Cl N2 O4 S
SMILES:	Clc1ccc(cc1)S(=O)(=O)NCC2CCN(C(=O)O)CC2
InChi:	InChI=1S/C13H17ClN2O4S/c14-11-1-3-12(4-2-11)21(19,20)15-9-10-5-7-16(8-6-10)13(17)18/h1-4,10,15H,5-9H2,(H,17,18)
Definition date:	2014-07-30
Last modified:	2024-09-27
Release date:	2015-01-21
Identifier:	4-({[(4-chlorophenyl)sulfonyl]amino}methyl)piperidine-1-carboxylic acid

65T

65T
Name:	(2E)-2-[(4-sulfamoylphenyl)methoxyimino]ethanoic acid
Formula:	C9 H10 N2 O5 S
SMILES:	N[S](=O)(=O)c1ccc(CON=CC(O)=O)cc1
InChi:	InChI=1S/C9H10N2O5S/c10-17(14,15)8-3-1-7(2-4-8)6-16-11-5-9(12)13/h1-5H,6H2,(H,12,13)(H2,10,14,15)/b11-5-
Definition date:	2021-07-23
Last modified:	2024-09-27
Release date:	2023-01-18
Identifier:	(2~{E})-2-[(4-sulfamoylphenyl)methoxyimino]ethanoic acid

66B

66B
Name:	(8E,12Z,15Z,18Z,21Z)-6-oxotetracosa-8,12,15,18,21-pentaenoic acid
Formula:	C24 H36 O3
SMILES:	O=C(O)CCCCC(=O)C[C@H]=[C@H]CC[C@H]=[C@H]C[C@H]=CCC=C/CC=C/CC
InChi:	InChI=1S/C24H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23(25)21-18-19-22-24(26)27/h3-4,6-7,9-10,12-13,16-17H,2,5,8,11,14-15,18-22H2,1H3,(H,26,27)/b4-3-,7-6-,10-9-,13-12-,17-16+
Definition date:	2014-11-26
Last modified:	2024-09-27
Release date:	2015-04-08
Identifier:	(8E,12Z,15Z,18Z,21Z)-6-oxotetracosa-8,12,15,18,21-pentaenoic acid

66C

66C
Name:	4-[8-(beta-alanyl)-8,9-dihydro-1H-dibenzo[b,f][1,2,3]triazolo[4,5-d]azocin-1-yl]-L-phenylalanine
Formula:	C27 H26 N6 O3
SMILES:	O=C(CCN)N2Cc1ccccc1c4c(c3c2cccc3)nnn4c5ccc(cc5)CC(C(=O)O)N
InChi:	InChI=1S/C27H26N6O3/c28-14-13-24(34)32-16-18-5-1-2-6-20(18)26-25(21-7-3-4-8-23(21)32)30-31-33(26)19-11-9-17(10-12-19)15-22(29)27(35)36/h1-12,22H,13-16,28-29H2,(H,35,36)/t22-/m0/s1
Definition date:	2016-02-03
Last modified:	2024-09-27
Release date:	2016-07-13
Identifier:	4-[8-(beta-alanyl)-8,9-dihydro-1H-dibenzo[b,f][1,2,3]triazolo[4,5-d]azocin-1-yl]-L-phenylalanine

66D

66D
Name:	(4R)-2,4-dimethyl-L-norleucine
Formula:	C8 H17 N O2
SMILES:	NC(CC(C)CC)(C)C(O)=O
InChi:	InChI=1S/C8H17NO2/c1-4-6(2)5-8(3,9)7(10)11/h6H,4-5,9H2,1-3H3,(H,10,11)/t6-,8+/m1/s1
Definition date:	2016-02-03
Last modified:	2024-09-27
Release date:	2016-05-25
Identifier:	(4R)-2,4-dimethyl-L-norleucine

66E

66E
Name:	N-ethyl-L-valine
Formula:	C7 H15 N O2
SMILES:	C(NC(C(O)=O)C(C)C)C
InChi:	InChI=1S/C7H15NO2/c1-4-8-6(5(2)3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t6-/m0/s1
Definition date:	2016-02-03
Last modified:	2024-09-27
Release date:	2017-08-16
Identifier:	N-ethyl-L-valine

66M

66M
Name:	(2R)-2-{[6-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]carbonyl}amino)hexanoyl]amino}butanedioic acid (non-preferred name)
Formula:	C20 H27 N7 O9
SMILES:	n1c2n(cnc2c(N)nc1)C3OC(C(=O)NCCCCCC(=O)NC(CC(=O)O)C(O)=O)C(C3O)O
InChi:	InChI=1S/C20H27N7O9/c21-16-12-17(24-7-23-16)27(8-25-12)19-14(32)13(31)15(36-19)18(33)22-5-3-1-2-4-10(28)26-9(20(34)35)6-11(29)30/h7-9,13-15,19,31-32H,1-6H2,(H,22,33)(H,26,28)(H,29,30)(H,34,35)(H2,21,23,24)/t9-,13+,14-,15+,19-/m1/s1
Definition date:	2016-02-04
Last modified:	2024-09-27
Release date:	2016-03-16
Identifier:	(2R)-2-{[6-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]carbonyl}amino)hexanoyl]amino}butanedioic acid (non-preferred name)

66N

66N
Name:	L-alaninamide
Formula:	C3 H8 N2 O
SMILES:	O=C(C(N)C)N
InChi:	InChI=1S/C3H8N2O/c1-2(4)3(5)6/h2H,4H2,1H3,(H2,5,6)/t2-/m0/s1
Definition date:	2016-02-04
Last modified:	2024-09-27
Release date:	2016-03-16
Identifier:	L-alaninamide

66S

66S
Name:	S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] octanethioate
Formula:	C19 H37 N2 O8 P S
SMILES:	P(=O)(O)(OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCC)O
InChi:	InChI=1S/C19H37N2O8PS/c1-4-5-6-7-8-9-16(23)31-13-12-20-15(22)10-11-21-18(25)17(24)19(2,3)14-29-30(26,27)28/h17,24H,4-14H2,1-3H3,(H,20,22)(H,21,25)(H2,26,27,28)/t17-/m0/s1
Definition date:	2016-02-08
Last modified:	2024-09-27
Release date:	2016-03-09
Identifier:	S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] octanethioate

66U

66U
Name:	(1R,2S,3S,4R,5S,6R)-5-amino-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
Formula:	C7 H15 N O5
SMILES:	C1(O)C(CO)C(C(C(C1O)O)O)N
InChi:	InChI=1S/C7H15NO5/c8-3-2(1-9)4(10)6(12)7(13)5(3)11/h2-7,9-13H,1,8H2/t2-,3-,4+,5+,6-,7-/m0/s1
Definition date:	2016-02-09
Last modified:	2024-09-27
Release date:	2016-05-04
Identifier:	(1R,2S,3S,4R,5S,6R)-5-amino-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol

66V

66V
Name:	1-(8-{[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)cyclohexyl]amino}octyl)triaza-1,2-dien-2-ium
Formula:	C15 H31 N4 O5
SMILES:	C1(C(C(C(C(C1O)O)O)CO)NCCCCCCCCN=[N+]=N)O
InChi:	InChI=1S/C15H31N4O5/c16-19-18-8-6-4-2-1-3-5-7-17-11-10(9-20)12(21)14(23)15(24)13(11)22/h10-17,20-24H,1-9H2/q+1/t10-,11-,12+,13+,14-,15-/m0/s1
Definition date:	2016-02-09
Last modified:	2024-09-27
Release date:	2016-05-04
Identifier:	1-(8-{[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)cyclohexyl]amino}octyl)triaza-1,2-dien-2-ium

681

681
Name:	2-(5-AMINO-6-OXO-2-PHENYL-6H-PYRIMIDIN-1-YL)-N-[2-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)-1-(METHYLETHYL)-2-HYDROXYETHYL]ACETAMIDE
Formula:	C23 H30 N6 O4
SMILES:	O=C2C(N)=CN=C(c1ccccc1)N2CC(=O)NC(C(O)c3nnc(o3)C(C)(C)C)C(C)C
InChi:	InChI=1S/C23H30N6O4/c1-13(2)17(18(31)20-27-28-22(33-20)23(3,4)5)26-16(30)12-29-19(14-9-7-6-8-10-14)25-11-15(24)21(29)32/h6-11,13,17-18,31H,12,24H2,1-5H3,(H,26,30)/t17-,18-/m0/s1
Synonyms:	ONO-6818
Definition date:	2000-10-16
Last modified:	2024-09-27
Identifier:	2-(5-amino-6-oxo-2-phenylpyrimidin-1(6H)-yl)-N-{(1S)-1-[(S)-(5-tert-butyl-1,3,4-oxadiazol-2-yl)(hydroxy)methyl]-2-methylpropyl}acetamide

682

682
Name:	N~2~-(AMINOCARBONYL)-N~1~-{4-{[AMINO(IMINO)METHYL]AMINO}-1-[HYDROXY(1,3-THIAZOL-2-YL)METHYL]BUTYL}VALINAMIDE
Formula:	C15 H27 N7 O3 S
SMILES:	O=C(N)NC(C(=O)NC(C(O)c1nccs1)CCCNC(=[N@H])N)C(C)C
InChi:	InChI=1S/C15H27N7O3S/c1-8(2)10(22-15(18)25)12(24)21-9(4-3-5-20-14(16)17)11(23)13-19-6-7-26-13/h6-11,23H,3-5H2,1-2H3,(H,21,24)(H4,16,17,20)(H3,18,22,25)/t9-,10-,11-/m0/s1
Definition date:	2006-01-10
Last modified:	2024-09-27
Identifier:	N-{(1S)-4-carbamimidamido-1-[(S)-hydroxy(1,3-thiazol-2-yl)methyl]butyl}-N~2~-carbamoyl-L-valinamide

687

687
Name:	N-ACETYL-N-[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN-3-YL]-3-FORMYL-O-PHOSPHONOTYROSINAMIDE
Formula:	C31 H34 N3 O8 P
SMILES:	O=Cc1cc(ccc1OP(=O)(O)O)CC(NC(=O)C)C(=O)NC4C(=O)N(Cc3ccc(c2ccccc2)cc3)CCCC4
InChi:	InChI=1S/C31H34N3O8P/c1-21(36)32-28(18-23-12-15-29(26(17-23)20-35)42-43(39,40)41)30(37)33-27-9-5-6-16-34(31(27)38)19-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,20,27-28H,5-6,9,16,18-19H2,1H3,(H,32,36)(H,33,37)(H2,39,40,41)/t27-,28-/m0/s1
Synonyms:	RU84687
Definition date:	2003-06-20
Last modified:	2024-09-27
Identifier:	Nalpha-acetyl-N-[(3S)-1-(biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]-3-formyl-O-phosphono-L-tyrosinamide

69P

69P
Name:	6-piperazin-1-yl-9H-purine
Formula:	C9 H12 N6
SMILES:	n2cnc1c(ncn1)c2N3CCNCC3
InChi:	InChI=1S/C9H12N6/c1-3-15(4-2-10-1)9-7-8(12-5-11-7)13-6-14-9/h5-6,10H,1-4H2,(H,11,12,13,14)
Definition date:	2010-05-26
Last modified:	2024-09-27
Identifier:	6-(piperazin-1-yl)-9H-purine

6A0

6A0
Name:	(2S)-2-amino-8-(hydroxyamino)-8-oxooctanoic acid
Formula:	C8 H16 N2 O4
SMILES:	NC(C(O)=O)CCCCCC(NO)=O
InChi:	InChI=1S/C8H16N2O4/c9-6(8(12)13)4-2-1-3-5-7(11)10-14/h6,14H,1-5,9H2,(H,10,11)(H,12,13)/t6-/m0/s1
Definition date:	2016-02-24
Last modified:	2024-09-27
Release date:	2016-05-11
Identifier:	(2S)-2-amino-8-(hydroxyamino)-8-oxooctanoic acid

6A8

6A8
Name:	((R)-1-((S)-3-(4-(aminomethyl)phenyl)-2-benzamidopropaneamido)-4-guanidinobutyl)boronic acid, cyclic double ester with glycerol
Formula:	C25 H35 B N6 O5
SMILES:	O=C(NC(Cc1ccc(cc1)CN)C(NC(B2OC(CO)CO2)CCCN/C(N)=N)=O)c3ccccc3
InChi:	InChI=1S/C25H35BN6O5/c27-14-18-10-8-17(9-11-18)13-21(31-23(34)19-5-2-1-3-6-19)24(35)32-22(7-4-12-30-25(28)29)26-36-16-20(15-33)37-26/h1-3,5-6,8-11,20-22,33H,4,7,12-16,27H2,(H,31,34)(H,32,35)(H4,28,29,30)/t20-,21-,22-/m0/s1
Definition date:	2016-02-25
Last modified:	2024-09-27
Release date:	2016-12-14
Identifier:	4-(aminomethyl)-Nalpha-(benzenecarbonyl)-N-{(1R)-4-carbamimidamido-1-[(4S)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]butyl}-L-phenylalaninamide

6AO

6AO
Name:	(2S)-2-azanyl-N-[(2S)-1-azanylidene-3-(4-phenylphenyl)propan-2-yl]butanamide
Formula:	C19 H23 N3 O
SMILES:	O=C(NC(C=[N@H])Cc1ccc(cc1)c2ccccc2)C(N)CC
InChi:	InChI=1S/C19H23N3O/c1-2-18(21)19(23)22-17(13-20)12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-11,13,17-18,20H,2,12,21H2,1H3,(H,22,23)/b20-13+/t17-,18-/m0/s1
Definition date:	2013-10-31
Last modified:	2024-09-27
Release date:	2014-03-19
Identifier:	(2S)-2-amino-N-[(2S,3E)-1-(biphenyl-4-yl)-3-iminopropan-2-yl]butanamide

6AZ

6AZ
Name:	6-azidouridine 5'-(dihydrogen phosphate)
Formula:	C9 H12 N5 O9 P
SMILES:	[N-]=[N+]=NC=1N(C(=O)NC(=O)C=1)C2OC(C(O)C2O)COP(=O)(O)O
InChi:	InChI=1S/C9H12N5O9P/c10-13-12-4-1-5(15)11-9(18)14(4)8-7(17)6(16)3(23-8)2-22-24(19,20)21/h1,3,6-8,16-17H,2H2,(H,11,15,18)(H2,19,20,21)/t3-,6-,7-,8-/m1/s1
Synonyms:	6-AZIDO-UMP
Definition date:	2009-02-16
Last modified:	2024-09-27
Identifier:	6-azidouridine 5'-(dihydrogen phosphate)

6B7

6B7
Name:	(2~{R},3~{R},4~{R})-4-methyl-3-(2-oxidanylidene-2-propoxy-ethyl)sulfanyl-5-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-2-carboxylic acid
Formula:	C15 H23 N O6 S
SMILES:	CCCOC(=O)CS[CH]1[CH](C)C(=N[CH]1C(O)=O)[CH](C=O)[CH](C)O
InChi:	InChI=1S/C15H23NO6S/c1-4-5-22-11(19)7-23-14-8(2)12(10(6-17)9(3)18)16-13(14)15(20)21/h6,8-10,13-14,18H,4-5,7H2,1-3H3,(H,20,21)/t8-,9-,10-,13+,14-/m1/s1
Definition date:	2016-03-01
Last modified:	2024-09-27
Release date:	2016-10-05
Identifier:	(2~{R},3~{R},4~{R})-4-methyl-3-(2-oxidanylidene-2-propoxy-ethyl)sulfanyl-5-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-2-carboxylic acid

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