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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

54I

54I
Name:	(3E)-3-(hydroxyimino)propanoic acid
Formula:	C3 H5 N O3
SMILES:	O=C(O)CC=NO
InChi:	InChI=1S/C3H5NO3/c5-3(6)1-2-4-7/h2,7H,1H2,(H,5,6)/b4-2+
Definition date:	2021-07-15
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	(3E)-3-(hydroxyimino)propanoic acid

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

UGH

UGH
Name:	WR-1065
Formula:	C5 H14 N2 S
SMILES:	NCCCNCCS
InChi:	InChI=1S/C5H14N2S/c6-2-1-3-7-4-5-8/h7-8H,1-6H2
Definition date:	2021-02-16
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	2-(3-azanylpropylamino)ethanethiol

VAJ

VAJ
Name:	[1,1'-biphenyl]-3,4'-dicarboxylic acid
Formula:	C14 H10 O4
SMILES:	c2(ccc(c1cc(ccc1)C(=O)O)cc2)C(O)=O
InChi:	InChI=1S/C14H10O4/c15-13(16)10-6-4-9(5-7-10)11-2-1-3-12(8-11)14(17)18/h1-8H,(H,15,16)(H,17,18)
Definition date:	2020-07-22
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	[1,1'-biphenyl]-3,4'-dicarboxylic acid

VKZ

VKZ
Name:	4-[2-(4-azanyl-9-chloranyl-2',3',4',5',6'-pentamethyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)ethyl]benzenesulfonamide
Formula:	C24 H30 Cl Ir N4 O3 S
SMILES:	CC1C(C)C(C)C(C)C1C.Nc2cc[n+]3[Ir](Cl)N(CCc4ccc(cc4)[S](N)(=O)=O)C(=O)c3c2
InChi:	InChI=1S/C14H16N4O3S.C10H15.ClH.Ir/c15-11-6-8-17-13(9-11)14(19)18-7-5-10-1-3-12(4-2-10)22(16,20)21
Definition date:	2021-05-26
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	4-[2-(4'-azanyl-1-chloranyl-2,3,4,5,6-pentamethyl-7'-oxidanylidene-spiro[1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane-1,9'-8-aza-1-azonia-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene]-8'-yl)ethyl]benzenesulfonamide

VL2

VL2
Name:	4-[2-(9-chloranyl-2',3',4',5',6'-pentamethyl-4-nitro-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)ethyl]benzenesulfonamide
Formula:	C24 H28 Cl Ir N4 O5 S
SMILES:	CC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(CCN3[Ir](Cl)[n+]4ccc(cc4C3=O)[N](=O)=O)cc2
InChi:	InChI=1S/C14H14N4O5S.C10H15.ClH.Ir/c15-24(22,23)12-3-1-10(2-4-12)5-7-17-14(19)13-9-11(18(20)21)6-8-16-13
Definition date:	2021-05-26
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	4-[2-(1-chloranyl-2,3,4,5,6-pentamethyl-4'-nitro-7'-oxidanylidene-spiro[1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane-1,9'-8-aza-1-azonia-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene]-8'-yl)ethyl]benzenesulfonamide

WOM

WOM
Name:	Picloram
Formula:	C6 H3 Cl3 N2 O2
SMILES:	c1(N)c(Cl)c(C(O)=O)nc(c1Cl)Cl
InChi:	InChI=1S/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13)
Synonyms:	4-amino-3,5,6-trichloropyridine-2-carboxylic acid
Definition date:	2020-11-01
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	4-amino-3,5,6-trichloropyridine-2-carboxylic acid

X8Y

X8Y
Name:	(1S,2S,3R,4S,5S)-5-({6-[(4-azido-2-nitrophenyl)amino]hexyl}amino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
Formula:	C19 H30 N6 O7
SMILES:	N(C1CC(C(C(C1O)O)O)(CO)O)CCCCCCNc2c([N+](=O)[O-])cc(cc2)N=[N+]=[N-]
InChi:	InChI=1S/C19H30N6O7/c20-24-23-12-5-6-13(15(9-12)25(31)32)21-7-3-1-2-4-8-22-14-10-19(30,11-26)18(29)17(28)16(14)27/h5-6,9,14,16-18,21-22,26-30H,1-4,7-8,10-11H2/t14-,16-,17+,18-,19-/m0/s1
Definition date:	2020-12-06
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	(1S,2S,3R,4S,5S)-5-({6-[(4-azido-2-nitrophenyl)amino]hexyl}amino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol

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

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

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

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

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

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

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

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

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