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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

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

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

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

7YV

7YV
Name:	(1S,2S,4R)-N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]heptane-2-carboxamid
Formula:	C17 H23 N O
SMILES:	Cc1cc(C)c(NC(=O)[CH]2C[CH]3CC[CH]2C3)c(C)c1
InChi:	InChI=1S/C17H23NO/c1-10-6-11(2)16(12(3)7-10)18-17(19)15-9-13-4-5-14(15)8-13/h6-7,13-15H,4-5,8-9H2,1-3H3,(H,18,19)/t13-,14+,15+/m1/s1
Definition date:	2021-11-03
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	(1~{S},2~{S},4~{R})-~{N}-(2,4,6-trimethylphenyl)bicyclo[2.2.1]heptane-2-carboxamide

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

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

J1O

J1O
Name:	4-[[(2R)-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]butanoic acid
Formula:	C10 H20 N O8 P
SMILES:	CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCCC(O)=O
InChi:	InChI=1S/C10H20NO8P/c1-10(2,6-19-20(16,17)18)8(14)9(15)11-5-3-4-7(12)13/h8,14H,3-6H2,1-2H3,(H,11,15)(H,12,13)(H2,16,17,18)/t8-/m0/s1
Definition date:	2021-03-19
Last modified:	2021-11-19
Release date:	2021-11-24
Identifier:	4-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]butanoic acid

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

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

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

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

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

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

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

J93

J93
Name:	4-[(~{Z})-1-cyano-2-[5-[2-hydroxyethyl(methyl)amino]thieno[3,2-b]thiophen-2-yl]ethenyl]benzenecarbonitrile
Formula:	C19 H15 N3 O S2
SMILES:	CN(CCO)c1sc2cc(sc2c1)C=C(C#N)c3ccc(cc3)C#N
InChi:	InChI=1S/C19H15N3OS2/c1-22(6-7-23)19-10-18-17(25-19)9-16(24-18)8-15(12-21)14-4-2-13(11-20)3-5-14/h2-5,8-10,23H,6-7H2,1H3/b15-8+
Definition date:	2021-04-26
Last modified:	2021-11-19
Release date:	2021-11-24
Identifier:	4-[(~{Z})-1-cyano-2-[5-[2-hydroxyethyl(methyl)amino]thieno[3,2-b]thiophen-2-yl]ethenyl]benzenecarbonitrile

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

JA9

JA9
Name:	6-[2,3-bis(chloranyl)phenoxy]-5-chloranyl-2-methylsulfanyl-1H-benzimidazole
Formula:	C14 H9 Cl3 N2 O S
SMILES:	CSc1[nH]c2cc(Oc3cccc(Cl)c3Cl)c(Cl)cc2n1
InChi:	InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19)
Synonyms:	Triclabendazole
Definition date:	2021-05-07
Last modified:	2021-11-19
Release date:	2021-11-24
Identifier:	6-[2,3-bis(chloranyl)phenoxy]-5-chloranyl-2-methylsulfanyl-1~{H}-benzimidazole

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