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3IE

3IE
Name:	(2~{S})-1-methoxypropan-2-amine
Formula:	C4 H11 N O
SMILES:	COC[CH](C)N
InChi:	InChI=1S/C4H11NO/c1-4(5)3-6-2/h4H,3,5H2,1-2H3/t4-/m0/s1
Definition date:	2021-06-25
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	(2~{S})-1-methoxypropan-2-amine

3IK

3IK
Name:	(2~{R})-1-[(2~{R})-1-[(2~{S})-1-[(2~{S})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-amine
Formula:	C15 H33 N O5
SMILES:	COCCOC[CH](C)OC[CH](C)OC[CH](C)OC[CH](C)N
InChi:	InChI=1S/C15H33NO5/c1-12(16)8-19-14(3)10-21-15(4)11-20-13(2)9-18-7-6-17-5/h12-15H,6-11,16H2,1-5H3/t12-,13+,14-,15+/m1/s1
Definition date:	2021-06-25
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	(2~{R})-1-[(2~{R})-1-[(2~{S})-1-[(2~{S})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-amine

3IZ

3IZ
Name:	(2~{R})-1-[(2~{R})-1-[(2~{R})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-amine
Formula:	C12 H27 N O4
SMILES:	COCCOC[CH](C)OC[CH](C)OC[CH](C)N
InChi:	InChI=1S/C12H27NO4/c1-10(13)7-16-12(3)9-17-11(2)8-15-6-5-14-4/h10-12H,5-9,13H2,1-4H3/t10-,11-,12-/m1/s1
Definition date:	2021-06-26
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	(2~{R})-1-[(2~{R})-1-[(2~{R})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-amine

SJ2

SJ2
Name:	~{N}-[(2~{S})-5-carbamimidamido-1-oxidanyl-pentan-2-yl]-~{N}-methyl-ethanamide
Formula:	C9 H20 N4 O2
SMILES:	CN([CH](CO)CCCNC(N)=N)C(C)=O
InChi:	InChI=1S/C9H20N4O2/c1-7(15)13(2)8(6-14)4-3-5-12-9(10)11/h8,14H,3-6H2,1-2H3,(H4,10,11,12)/t8-/m0/s1
Definition date:	2020-11-16
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	~{N}-[(2~{S})-5-carbamimidamido-1-oxidanyl-pentan-2-yl]-~{N}-methyl-ethanamide

SKN

SKN
Name:	((R)-2-(3-ethylphenyl)-1-((S)-3-phenyl-2-(pyrazine-2-carboxamido)propanamido)ethyl)boronic acid
Formula:	C24 H27 B N4 O4
SMILES:	CCc1cccc(C[CH](NC(=O)[CH](Cc2ccccc2)NC(=O)c3cnccn3)B(O)O)c1
InChi:	InChI=1S/C24H27BN4O4/c1-2-17-9-6-10-19(13-17)15-22(25(32)33)29-23(30)20(14-18-7-4-3-5-8-18)28-24(31)21-16-26-11-12-27-21/h3-13,16,20,22,32-33H,2,14-15H2,1H3,(H,28,31)(H,29,30)/t20-,22-/m0/s1
Synonyms:	[(1~{R})-2-(3-ethylphenyl)-1-[[(2~{S})-3-phenyl-2-(pyrazin-2-ylcarbonylamino)propanoyl]amino]ethyl]boronic acid
Definition date:	2020-11-23
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	[(1~{R})-2-(3-ethylphenyl)-1-[[(2~{S})-3-phenyl-2-(pyrazin-2-ylcarbonylamino)propanoyl]amino]ethyl]boronic acid

8YI

8YI
Name:	(2S)-3-(1H-imidazol-5-yl)-2-(1H-pyrrol-1-yl)propanoic acid
Formula:	C10 H11 N3 O2
SMILES:	O=C(O)C(Cc1[NH]cnc1)n1cccc1
InChi:	InChI=1S/C10H11N3O2/c14-10(15)9(13-3-1-2-4-13)5-8-6-11-7-12-8/h1-4,6-7,9H,5H2,(H,11,12)(H,14,15)/t9-/m0/s1
Definition date:	2021-10-01
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	(2S)-3-(1H-imidazol-5-yl)-2-(1H-pyrrol-1-yl)propanoic acid

92W

92W
Name:	2-amino-1-[(3S)-3-methyl-4-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepan-1-yl]ethan-1-one
Formula:	C18 H24 N4 O3 S
SMILES:	O=S(=O)(c1cccc2cncc(C)c21)N1CCCN(CC1C)C(=O)CN
InChi:	InChI=1S/C18H24N4O3S/c1-13-10-20-11-15-5-3-6-16(18(13)15)26(24,25)22-8-4-7-21(12-14(22)2)17(23)9-19/h3,5-6,10-11,14H,4,7-9,12,19H2,1-2H3/t14-/m0/s1
Definition date:	2021-10-04
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	2-amino-1-[(3S)-3-methyl-4-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepan-1-yl]ethan-1-one

93I

93I
Name:	7-methyl-2-morpholin-4-yl-9-[(1~{R})-1-phenylazanylethyl]-3~{H}-pyrido[1,2-a]pyrimidin-4-one
Formula:	C21 H24 N4 O2
SMILES:	CC(Nc1ccccc1)C1=CC(C)=CN2C1=NC(=CC2=O)N1CCOCC1
InChi:	InChI=1S/C21H24N4O2/c1-15-12-18(16(2)22-17-6-4-3-5-7-17)21-23-19(13-20(26)25(21)14-15)24-8-10-27-11-9-24/h3-7,12-14,16,22H,8-11H2,1-2H3/t16-/m1/s1
Definition date:	2021-10-04
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	(5R)-9-[(1R)-1-anilinoethyl]-7-methyl-2-(morpholin-4-yl)-4H-pyrido[1,2-a]pyrimidin-4-one

95I

95I
Name:	N-(benzylcarbamothioyl)-L-histidine
Formula:	C14 H16 N4 O2 S
SMILES:	O=C(O)C(NC(=S)NCc1ccccc1)Cc1c[NH]cn1
InChi:	InChI=1S/C14H16N4O2S/c19-13(20)12(6-11-8-15-9-17-11)18-14(21)16-7-10-4-2-1-3-5-10/h1-5,8-9,12H,6-7H2,(H,15,17)(H,19,20)(H2,16,18,21)/t12-/m0/s1
Definition date:	2021-10-04
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	N-(benzylcarbamothioyl)-L-histidine

H8F

H8F
Name:	2-(aminomethyl)-3,5-ditert-butyl-phenol
Formula:	C15 H25 N O
SMILES:	CC(C)(C)c1cc(O)c(CN)c(c1)C(C)(C)C
InChi:	InChI=1S/C15H25NO/c1-14(2,3)10-7-12(15(4,5)6)11(9-16)13(17)8-10/h7-8,17H,9,16H2,1-6H3
Definition date:	2020-11-25
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	2-(aminomethyl)-3,5-di~{tert}-butyl-phenol

H8O

H8O
Name:	(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol
Formula:	C17 H16 F6 N2 O
SMILES:	O[CH]([CH]1CCCCN1)c2cc(nc3c2cccc3C(F)(F)F)C(F)(F)F
InChi:	InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15-/m0/s1
Definition date:	2020-11-27
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	(~{S})-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2~{S})-piperidin-2-yl]methanol

H96

H96
Name:	[2,7-dimethoxy-9-[[(3R)-pyrrolidin-3-yl]methylsulfanyl]acridin-4-yl]methanol
Formula:	C21 H24 N2 O3 S
SMILES:	COc1ccc2nc3c(CO)cc(OC)cc3c(SC[CH]4CCNC4)c2c1
InChi:	InChI=1S/C21H24N2O3S/c1-25-15-3-4-19-17(8-15)21(27-12-13-5-6-22-10-13)18-9-16(26-2)7-14(11-24)20(18)23-19/h3-4,7-9,13,22,24H,5-6,10-12H2,1-2H3/t13-/m1/s1
Definition date:	2020-12-01
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	[2,7-dimethoxy-9-[[(3~{R})-pyrrolidin-3-yl]methylsulfanyl]acridin-4-yl]methanol

ZOV

ZOV
Name:	3-(1,3-benzothiazol-5-yl)-7-(1,3-dimethyl-1H-pyrazol-5-yl)thieno[3,2-c]pyridin-4-amine
Formula:	C19 H15 N5 S2
SMILES:	Cc1cc(n(C)n1)c1cnc(N)c2c1scc2c1cc2ncsc2cc1
InChi:	InChI=1S/C19H15N5S2/c1-10-5-15(24(2)23-10)12-7-21-19(20)17-13(8-25-18(12)17)11-3-4-16-14(6-11)22-9-26-16/h3-9H,1-2H3,(H2,20,21)
Synonyms:	GSK'843
Definition date:	2021-05-18
Last modified:	2021-11-19
Release date:	2021-11-24
Identifier:	3-(1,3-benzothiazol-5-yl)-7-(1,3-dimethyl-1H-pyrazol-5-yl)thieno[3,2-c]pyridin-4-amine

Z3V

Z3V
Name:	2-(ethylamino)ethane-1-thiol
Formula:	C4 H11 N S
SMILES:	CCNCCS
InChi:	InChI=1S/C4H11NS/c1-2-5-3-4-6/h5-6H,2-4H2,1H3
Definition date:	2021-04-08
Last modified:	2021-11-19
Release date:	2021-11-24
Identifier:	2-(ethylamino)ethane-1-thiol

UKM

UKM
Name:	(1R)-1-hydroxybutane-1-sulfonic acid
Formula:	C4 H10 O4 S
SMILES:	C(CCC)(O)S(=O)(O)=O
InChi:	InChI=1S/C4H10O4S/c1-2-3-4(5)9(6,7)8/h4-5H,2-3H2,1H3,(H,6,7,8)/t4-/m1/s1
Definition date:	2020-05-20
Last modified:	2021-11-19
Release date:	2021-11-24
Identifier:	(1R)-1-hydroxybutane-1-sulfonic acid

Z6V

Z6V
Name:	Vimseltinib
Formula:	C23 H25 N7 O2
SMILES:	Cn1cc(cn1)c1nccc(Oc2ccc(nc2C)C2=CN=C(NC(C)C)N(C)C2=O)c1
InChi:	InChI=1S/C23H25N7O2/c1-14(2)27-23-25-12-18(22(31)30(23)5)19-6-7-21(15(3)28-19)32-17-8-9-24-20(10-17)16-11-26-29(4)13-16/h6-14H,1-5H3,(H,25,27)
Synonyms:	3-methyl-5-(6-methyl-5-{[2-(1-methyl-1H-pyrazol-4-yl)pyridin-4-yl]oxy}pyridin-2-yl)-2-[(propan-2-yl)amino]pyrimidin-4(3H)-one
Definition date:	2021-04-09
Last modified:	2021-11-19
Release date:	2021-11-24
Identifier:	3-methyl-5-(6-methyl-5-{[2-(1-methyl-1H-pyrazol-4-yl)pyridin-4-yl]oxy}pyridin-2-yl)-2-[(propan-2-yl)amino]pyrimidin-4(3H)-one

YOD

YOD
Name:	(1R,3S,5S,7S)-N-[(1r,4R)-4-aminocyclohexyl]-3-[(methylsulfanyl)methyl]-5-phenyladamantane-1-carboxamide
Formula:	C25 H36 N2 O S
SMILES:	O=C(NC1CCC(N)CC1)C12CC3CC(CC(CSC)(C3)C1)(C2)c1ccccc1
InChi:	InChI=1S/C25H36N2OS/c1-29-17-23-11-18-12-24(14-23,19-5-3-2-4-6-19)16-25(13-18,15-23)22(28)27-21-9-7-20(26)8-10-21/h2-6,18,20-21H,7-17,26H2,1H3,(H,27,28)/t18-,20-,21-,23-,24+,25-/m0/s1
Definition date:	2021-03-17
Last modified:	2021-11-19
Release date:	2021-11-24
Identifier:	(1R,3S,5S,7S)-N-[(1r,4R)-4-aminocyclohexyl]-3-[(methylsulfanyl)methyl]-5-phenyladamantane-1-carboxamide

J8F

J8F
Name:	4-[(~{Z})-1-cyano-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethenyl]benzenecarbonitrile
Formula:	C19 H17 N3 O
SMILES:	CN(CCO)c1ccc(cc1)C=C(C#N)c2ccc(cc2)C#N
InChi:	InChI=1S/C19H17N3O/c1-22(10-11-23)19-8-4-15(5-9-19)12-18(14-21)17-6-2-16(13-20)3-7-17/h2-9,12,23H,10-11H2,1H3/b18-12+
Definition date:	2021-04-23
Last modified:	2021-11-19
Release date:	2021-11-24
Identifier:	4-[(~{Z})-1-cyano-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethenyl]benzenecarbonitrile

YPM

YPM
Name:	(1s,3R,5S,7s)-N-[(1r,4r)-4-aminocyclohexyl]-3,5-diphenyladamantane-1-carboxamide
Formula:	C29 H36 N2 O
SMILES:	O=C(NC1CCC(N)CC1)C12CC3CC(CC(C3)(C1)c1ccccc1)(C2)c1ccccc1
InChi:	InChI=1S/C29H36N2O/c30-24-11-13-25(14-12-24)31-26(32)29-17-21-15-27(19-29,22-7-3-1-4-8-22)18-28(16-21,20-29)23-9-5-2-6-10-23/h1-10,21,24-25H,11-20,30H2,(H,31,32)/t21-,24-,25-,27-,28+,29-
Definition date:	2021-03-19
Last modified:	2021-11-19
Release date:	2021-11-24
Identifier:	(1s,3R,5S,7s)-N-[(1r,4r)-4-aminocyclohexyl]-3,5-diphenyladamantane-1-carboxamide

J8L

J8L
Name:	4-[(~{Z})-1-cyano-2-[5-[2-(dimethylamino)ethyl-methyl-amino]pyrazin-2-yl]ethenyl]benzenecarbonitrile
Formula:	C19 H20 N6
SMILES:	CN(C)CCN(C)c1cnc(cn1)C=C(C#N)c2ccc(cc2)C#N
InChi:	InChI=1S/C19H20N6/c1-24(2)8-9-25(3)19-14-22-18(13-23-19)10-17(12-21)16-6-4-15(11-20)5-7-16/h4-7,10,13-14H,8-9H2,1-3H3/b17-10+
Definition date:	2021-04-23
Last modified:	2021-11-19
Release date:	2021-11-24
Identifier:	4-[(~{Z})-1-cyano-2-[5-[2-(dimethylamino)ethyl-methyl-amino]pyrazin-2-yl]ethenyl]benzenecarbonitrile

J8O

J8O
Name:	4-[(~{Z})-1-cyano-2-[5-[2-hydroxyethyl(methyl)amino]pyrazin-2-yl]ethenyl]benzenecarbonitrile
Formula:	C17 H15 N5 O
SMILES:	CN(CCO)c1cnc(cn1)C=C(C#N)c2ccc(cc2)C#N
InChi:	InChI=1S/C17H15N5O/c1-22(6-7-23)17-12-20-16(11-21-17)8-15(10-19)14-4-2-13(9-18)3-5-14/h2-5,8,11-12,23H,6-7H2,1H3/b15-8+
Definition date:	2021-04-23
Last modified:	2021-11-19
Release date:	2021-11-24
Identifier:	4-[(~{Z})-1-cyano-2-[5-[2-hydroxyethyl(methyl)amino]pyrazin-2-yl]ethenyl]benzenecarbonitrile

YPS

YPS
Name:	(1R,3S,5R,7R)-N-[(1r,4R)-4-aminocyclohexyl]-3-(ethoxymethyl)-5-phenyladamantane-1-carboxamide
Formula:	C26 H38 N2 O2
SMILES:	O=C(NC1CCC(N)CC1)C12CC3CC(CC(COCC)(C3)C1)(C2)c1ccccc1
InChi:	InChI=1S/C26H38N2O2/c1-2-30-18-24-12-19-13-25(15-24,20-6-4-3-5-7-20)17-26(14-19,16-24)23(29)28-22-10-8-21(27)9-11-22/h3-7,19,21-22H,2,8-18,27H2,1H3,(H,28,29)/t19-,21-,22-,24-,25+,26-/m0/s1
Definition date:	2021-03-19
Last modified:	2021-11-19
Release date:	2021-11-24
Identifier:	(1R,3S,5R,7R)-N-[(1r,4R)-4-aminocyclohexyl]-3-(ethoxymethyl)-5-phenyladamantane-1-carboxamide

J8R

J8R
Name:	4-[(~{Z})-1-cyano-2-[6-[2-hydroxyethyl(methyl)amino]pyridin-3-yl]ethenyl]benzenecarbonitrile
Formula:	C18 H16 N4 O
SMILES:	CN(CCO)c1ccc(cn1)C=C(C#N)c2ccc(cc2)C#N
InChi:	InChI=1S/C18H16N4O/c1-22(8-9-23)18-7-4-15(13-21-18)10-17(12-20)16-5-2-14(11-19)3-6-16/h2-7,10,13,23H,8-9H2,1H3/b17-10+
Definition date:	2021-04-26
Last modified:	2021-11-19
Release date:	2021-11-24
Identifier:	4-[(~{Z})-1-cyano-2-[6-[2-hydroxyethyl(methyl)amino]pyridin-3-yl]ethenyl]benzenecarbonitrile

J8U

J8U
Name:	4-[(~{Z})-1-cyano-2-[4-[2-(dimethylamino)ethyl-methyl-amino]phenyl]ethenyl]benzenecarbonitrile
Formula:	C21 H22 N4
SMILES:	CN(C)CCN(C)c1ccc(cc1)C=C(C#N)c2ccc(cc2)C#N
InChi:	InChI=1S/C21H22N4/c1-24(2)12-13-25(3)21-10-6-17(7-11-21)14-20(16-23)19-8-4-18(15-22)5-9-19/h4-11,14H,12-13H2,1-3H3/b20-14+
Definition date:	2021-04-26
Last modified:	2021-11-19
Release date:	2021-11-24
Identifier:	4-[(~{Z})-1-cyano-2-[4-[2-(dimethylamino)ethyl-methyl-amino]phenyl]ethenyl]benzenecarbonitrile

J8X

J8X
Name:	(~{E})-2-(1,3-benzoxazol-2-yl)-3-[4-[2-hydroxyethyl(methyl)amino]phenyl]prop-2-enenitrile
Formula:	C19 H17 N3 O2
SMILES:	CN(CCO)c1ccc(cc1)C=C(C#N)c2oc3ccccc3n2
InChi:	InChI=1S/C19H17N3O2/c1-22(10-11-23)16-8-6-14(7-9-16)12-15(13-20)19-21-17-4-2-3-5-18(17)24-19/h2-9,12,23H,10-11H2,1H3/b15-12+
Definition date:	2021-04-26
Last modified:	2021-11-19
Release date:	2021-11-24
Identifier:	(~{E})-2-(1,3-benzoxazol-2-yl)-3-[4-[2-hydroxyethyl(methyl)amino]phenyl]prop-2-enenitrile

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