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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

53D

53D
Name:	1-cyclopropyl-N-[3-(dimethylamino)propyl]-7-(4-ethylpiperazin-1-yl)-6-fluoranyl-4-oxidanylidene-quinoline-3-carboxamide
Formula:	C24 H34 F N5 O2
SMILES:	CCN1CCN(CC1)c2cc3N(C=C(C(=O)NCCCN(C)C)C(=O)c3cc2F)C4CC4
InChi:	InChI=1S/C24H34FN5O2/c1-4-28-10-12-29(13-11-28)22-15-21-18(14-20(22)25)23(31)19(16-30(21)17-6-7-17)24(32)26-8-5-9-27(2)3/h14-17H,4-13H2,1-3H3,(H,26,32)
Definition date:	2021-08-19
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	1-cyclopropyl-~{N}-[3-(dimethylamino)propyl]-7-(4-ethylpiperazin-1-yl)-6-fluoranyl-4-oxidanylidene-quinoline-3-carboxamide

466

466
Name:	N-[6-(3-ethoxyphenyl)-1H-indazol-3-yl]benzamide
Formula:	C22 H19 N3 O2
SMILES:	CCOc1cccc(c1)c2ccc3c([nH]nc3NC(=O)c4ccccc4)c2
InChi:	InChI=1S/C22H19N3O2/c1-2-27-18-10-6-9-16(13-18)17-11-12-19-20(14-17)24-25-21(19)23-22(26)15-7-4-3-5-8-15/h3-14H,2H2,1H3,(H2,23,24,25,26)
Definition date:	2021-06-28
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	~{N}-[6-(3-ethoxyphenyl)-1~{H}-indazol-3-yl]benzamide

48J

48J
Name:	dihydroxyacetic acid
Formula:	C2 H4 O4
SMILES:	O=C(O)C(O)O
InChi:	InChI=1S/C2H4O4/c3-1(4)2(5)6/h1,3-4H,(H,5,6)
Synonyms:	glyoxylate hydrate
Definition date:	2021-07-08
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	dihydroxyacetic acid

A1I

A1I
Name:	N-(cyclopent-3-ene-1-carbonyl)-L-histidine
Formula:	C12 H15 N3 O3
SMILES:	O=C(O)C(NC(=O)C1CC=CC1)Cc1c[NH]cn1
InChi:	InChI=1S/C12H15N3O3/c16-11(8-3-1-2-4-8)15-10(12(17)18)5-9-6-13-7-14-9/h1-2,6-8,10H,3-5H2,(H,13,14)(H,15,16)(H,17,18)/t10-/m0/s1
Definition date:	2021-11-04
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	N-(cyclopent-3-ene-1-carbonyl)-L-histidine

6IB

6IB
Name:	2-[4-methoxy-3-[[2-methoxy-3-[[2-methoxy-5-[2-(methylamino)ethyl]phenyl]methyl]-5-[2-(methylamino)ethyl]phenyl]methyl]phenyl]-~{N}-methyl-ethanamine
Formula:	C32 H45 N3 O3
SMILES:	CNCCc1ccc(OC)c(Cc2cc(CCNC)cc(Cc3cc(CCNC)ccc3OC)c2OC)c1
InChi:	InChI=1S/C32H45N3O3/c1-33-14-11-23-7-9-30(36-4)26(17-23)21-28-19-25(13-16-35-3)20-29(32(28)38-6)22-27-18-24(12-15-34-2)8-10-31(27)37-5/h7-10,17-20,33-35H,11-16,21-22H2,1-6H3
Definition date:	2021-09-15
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	2-[4-methoxy-3-[[2-methoxy-3-[[2-methoxy-5-[2-(methylamino)ethyl]phenyl]methyl]-5-[2-(methylamino)ethyl]phenyl]methyl]phenyl]-~{N}-methyl-ethanamine

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

4RH

4RH
Name:	(2~{R})-1-(2-methoxyethoxy)propan-2-amine
Formula:	C6 H15 N O2
SMILES:	COCCOC[CH](C)N
InChi:	InChI=1S/C6H15NO2/c1-6(7)5-9-4-3-8-2/h6H,3-5,7H2,1-2H3/t6-/m1/s1
Definition date:	2021-07-07
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	(2~{R})-1-(2-methoxyethoxy)propan-2-amine

4SW

4SW
Name:	(2~{S})-1-[(2~{R})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-amine
Formula:	C9 H21 N O3
SMILES:	COCCOC[CH](C)OC[CH](C)N
InChi:	InChI=1S/C9H21NO3/c1-8(10)6-13-9(2)7-12-5-4-11-3/h8-9H,4-7,10H2,1-3H3/t8-,9+/m0/s1
Definition date:	2021-07-07
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	(2~{S})-1-[(2~{R})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-amine

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

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

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

XJ3

XJ3
Name:	N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenyl]methyl]-N-methyl-ethane-1,2-diamine
Formula:	C25 H34 N6 O2
SMILES:	CNCCNCc1cccc(c1)c2nc(NC3CCOCC3)c(C)c(n2)c4c(C)onc4C
InChi:	InChI=1S/C25H34N6O2/c1-16-23(22-17(2)31-33-18(22)3)29-25(30-24(16)28-21-8-12-32-13-9-21)20-7-5-6-19(14-20)15-27-11-10-26-4/h5-7,14,21,26-27H,8-13,15H2,1-4H3,(H,28,29,30)
Definition date:	2019-01-10
Last modified:	2021-11-19
Release date:	2021-11-24
Identifier:	~{N}'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenyl]methyl]-~{N}-methyl-ethane-1,2-diamine

XJ4

XJ4
Name:	N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-phenylazanyl-pyrimidin-2-yl]phenyl]methyl]-N-methyl-ethane-1,2-diamine
Formula:	C26 H30 N6 O
SMILES:	CNCCNCc1cccc(c1)c2nc(Nc3ccccc3)c(C)c(n2)c4c(C)onc4C
InChi:	InChI=1S/C26H30N6O/c1-17-24(23-18(2)32-33-19(23)3)30-26(31-25(17)29-22-11-6-5-7-12-22)21-10-8-9-20(15-21)16-28-14-13-27-4/h5-12,15,27-28H,13-14,16H2,1-4H3,(H,29,30,31)
Definition date:	2019-01-10
Last modified:	2021-11-19
Release date:	2021-11-24
Identifier:	~{N}'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-phenylazanyl-pyrimidin-2-yl]phenyl]methyl]-~{N}-methyl-ethane-1,2-diamine

S8W

S8W
Name:	~{N}-[2-[(1~{R},2~{R})-2-(aminomethyl)cyclopropyl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]ethanamide
Formula:	C22 H24 N8 O
SMILES:	CC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)ccc1[CH]5C[CH]5CN
InChi:	InChI=1S/C22H24N8O/c1-12(31)26-19-7-16(4-5-17(19)18-6-13(18)9-23)27-20-8-21(28-15-2-3-15)30-22(29-20)14(10-24)11-25-30/h4-5,7-8,11,13,15,18,28H,2-3,6,9,23H2,1H3,(H,26,31)(H,27,29)/t13-,18+/m0/s1
Definition date:	2020-11-11
Last modified:	2021-11-19
Release date:	2021-11-24
Identifier:	~{N}-[2-[(1~{R},2~{R})-2-(aminomethyl)cyclopropyl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]ethanamide

S92

S92
Name:	7-(cyclopropylamino)-5-(5-(6-oxo-1,6-dihydropyridin-3-yl)-1-(2-(piperidin-1-yl)ethyl)-1H-1,2,3-triazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
Formula:	C24 H26 N10 O
SMILES:	O=C1NC=C(C=C1)c2n(CCN3CCCCC3)nnc2c4cc(NC5CC5)n6ncc(C#N)c6n4
InChi:	InChI=1S/C24H26N10O/c25-13-17-15-27-34-20(28-18-5-6-18)12-19(29-24(17)34)22-23(16-4-7-21(35)26-14-16)33(31-30-22)11-10-32-8-2-1-3-9-32/h4,7,12,14-15,18,28H,1-3,5-6,8-11H2,(H,26,35)
Definition date:	2020-11-11
Last modified:	2021-11-19
Release date:	2021-11-24
Identifier:	7-(cyclopropylamino)-5-[5-(6-oxidanylidene-1~{H}-pyridin-3-yl)-1-(2-piperidin-1-ylethyl)-1,2,3-triazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile

S95

S95
Name:	isoquinoline-5-sulfonic acid
Formula:	C9 H7 N O3 S
SMILES:	O[S](=O)(=O)c1cccc2cnccc12
InChi:	InChI=1S/C9H7NO3S/c11-14(12,13)9-3-1-2-7-6-10-5-4-8(7)9/h1-6H,(H,11,12,13)
Definition date:	2020-11-12
Last modified:	2021-11-19
Release date:	2021-11-24
Identifier:	isoquinoline-5-sulfonic acid

UOM

UOM
Name:	6-(4-{[4-(propan-2-yl)phenyl]acetyl}piperazin-1-yl)pyridine-3-carbonitrile
Formula:	C21 H24 N4 O
SMILES:	CC(C)c1ccc(cc1)CC(=O)N3CCN(c2ccc(cn2)C#N)CC3
InChi:	InChI=1S/C21H24N4O/c1-16(2)19-6-3-17(4-7-19)13-21(26)25-11-9-24(10-12-25)20-8-5-18(14-22)15-23-20/h3-8,15-16H,9-13H2,1-2H3
Definition date:	2020-05-26
Last modified:	2021-11-19
Release date:	2021-11-24
Identifier:	6-(4-{[4-(propan-2-yl)phenyl]acetyl}piperazin-1-yl)pyridine-3-carbonitrile

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