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A57

A57
Name:	1-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,6-di(propan-2-yl)pyridin-1-ium
Formula:	C17 H26 N3
SMILES:	CC(C)c1cc(C)cc([n+]1CCc2cncn2)C(C)C
InChi:	InChI=1S/C17H26N3/c1-12(2)16-8-14(5)9-17(13(3)4)20(16)7-6-15-10-18-11-19-15/h8-13H,6-7H2,1-5H3,(H,18,19)/q+1
Definition date:	2017-07-06
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	1-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,6-di(propan-2-yl)pyridin-1-ium

962

962
Name:	(2~{S})-1-[2-hydroxyethyl-[(2~{S})-2-oxidanylpropyl]amino]propan-2-ol
Formula:	C8 H19 N O3
SMILES:	C[CH](O)CN(CCO)C[CH](C)O
InChi:	InChI=1S/C8H19NO3/c1-7(11)5-9(3-4-10)6-8(2)12/h7-8,10-12H,3-6H2,1-2H3/t7-,8-/m0/s1
Definition date:	2017-04-25
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	(2~{S})-1-[2-hydroxyethyl-[(2~{S})-2-oxidanylpropyl]amino]propan-2-ol

9A5

9A5
Name:	(2~{S})-2-azanyl-~{N}-[6-[(6-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(1~{H}-indol-3-yl)propanamide
Formula:	C30 H36 Cl N5 O
SMILES:	N[CH](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc3c4CCCCc4nc5cc(Cl)ccc35
InChi:	InChI=1S/C30H36ClN5O/c31-21-13-14-24-28(18-21)36-27-12-6-4-10-23(27)29(24)33-15-7-1-2-8-16-34-30(37)25(32)17-20-19-35-26-11-5-3-9-22(20)26/h3,5,9,11,13-14,18-19,25,35H,1-2,4,6-8,10,12,15-17,32H2,(H,33,36)(H,34,37)/t25-/m0/s1
Definition date:	2017-05-02
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	(2~{S})-2-azanyl-~{N}-[6-[(6-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(1~{H}-indol-3-yl)propanamide

9AE

9AE
Name:	(2~{S})-6-methyl-~{N}-propan-2-yl-heptan-2-amine
Formula:	C11 H25 N
SMILES:	CC(C)CCC[CH](C)NC(C)C
InChi:	InChI=1S/C11H25N/c1-9(2)7-6-8-11(5)12-10(3)4/h9-12H,6-8H2,1-5H3/t11-/m0/s1
Definition date:	2017-05-03
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	(2~{S})-6-methyl-~{N}-propan-2-yl-heptan-2-amine

9AK

9AK
Name:	N1-(2-hydroxyethyl)-2-methyl-1,2-propanediamine
Formula:	C6 H16 N2 O
SMILES:	CC(C)(N)CNCCO
InChi:	InChI=1S/C6H16N2O/c1-6(2,7)5-8-3-4-9/h8-9H,3-5,7H2,1-2H3
Definition date:	2017-05-03
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	2-[(2-azanyl-2-methyl-propyl)amino]ethanol

EVK

EVK
Name:	4-[5-chloranyl-2-(propan-2-ylamino)pyridin-4-yl]-~{N}-[(1~{S})-1-(3-chlorophenyl)-2-oxidanyl-ethyl]-1~{H}-pyrrole-2-carboxamide
Formula:	C21 H22 Cl2 N4 O2
SMILES:	CC(C)Nc1cc(c(Cl)cn1)c2c[nH]c(c2)C(=O)N[CH](CO)c3cccc(Cl)c3
InChi:	InChI=1S/C21H22Cl2N4O2/c1-12(2)26-20-8-16(17(23)10-25-20)14-7-18(24-9-14)21(29)27-19(11-28)13-4-3-5-15(22)6-13/h3-10,12,19,24,28H,11H2,1-2H3,(H,25,26)(H,27,29)/t19-/m1/s1
Definition date:	2018-04-25
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	4-[5-chloranyl-2-(propan-2-ylamino)pyridin-4-yl]-~{N}-[(1~{S})-1-(3-chlorophenyl)-2-oxidanyl-ethyl]-1~{H}-pyrrole-2-carboxamide

F3V

F3V
Name:	1-aminopropan-2-one
Formula:	C3 H7 N O
SMILES:	NCC(=O)C
InChi:	InChI=1S/C3H7NO/c1-3(5)2-4/h2,4H2,1H3
Definition date:	2018-02-26
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	1-aminopropan-2-one

ESN

ESN
Name:	(2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(3-methylphenyl)-2-oxidanyl-ethyl]propanamide
Formula:	C29 H32 Cl N5 O4
SMILES:	C[CH](N1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl)C(=O)N[CH](CO)c5cccc(C)c5
InChi:	InChI=1S/C29H32ClN5O4/c1-17-4-3-5-19(12-17)25(16-36)33-27(37)18(2)35-15-21-7-6-20(13-23(21)28(35)38)26-24(30)14-31-29(34-26)32-22-8-10-39-11-9-22/h3-7,12-14,18,22,25,36H,8-11,15-16H2,1-2H3,(H,33,37)(H,31,32,34)/t18-,25-/m1/s1
Definition date:	2018-04-11
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	(2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(3-methylphenyl)-2-oxidanyl-ethyl]propanamide

ESW

ESW
Name:	2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-(2-phenylpropan-2-yl)ethanamide
Formula:	C28 H30 Cl N5 O3
SMILES:	CC(C)(NC(=O)CN1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl)c5ccccc5
InChi:	InChI=1S/C28H30ClN5O3/c1-28(2,20-6-4-3-5-7-20)33-24(35)17-34-16-19-9-8-18(14-22(19)26(34)36)25-23(29)15-30-27(32-25)31-21-10-12-37-13-11-21/h3-9,14-15,21H,10-13,16-17H2,1-2H3,(H,33,35)(H,30,31,32)
Definition date:	2018-04-11
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-(2-phenylpropan-2-yl)ethanamide

CJN

CJN
Name:	~{N}4,~{N}4-dimethyl-~{N}1-(5-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-yl)cyclohexane-1,4-diamine
Formula:	C17 H27 N5
SMILES:	CC(C)n1ccc2ncnc(N[CH]3CC[CH](CC3)N(C)C)c12
InChi:	InChI=1S/C17H27N5/c1-12(2)22-10-9-15-16(22)17(19-11-18-15)20-13-5-7-14(8-6-13)21(3)4/h9-14H,5-8H2,1-4H3,(H,18,19,20)/t13-,14-
Definition date:	2017-11-28
Last modified:	2018-05-18
Release date:	2018-05-23
Identifier:	~{N}4,~{N}4-dimethyl-~{N}1-(5-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-yl)cyclohexane-1,4-diamine

GYL

GYL
Name:	N-[3-(5-{[(2-chloro-6-fluorophenyl)methyl]amino}-1H-1,2,4-triazol-3-yl)phenyl]propanamide
Formula:	C18 H17 Cl F N5 O
SMILES:	c3(Cl)c(CNc2nc(c1cc(NC(CC)=O)ccc1)nn2)c(ccc3)F
InChi:	InChI=1S/C18H17ClFN5O/c1-2-16(26)22-12-6-3-5-11(9-12)17-23-18(25-24-17)21-10-13-14(19)7-4-8-15(13)20/h3-9H,2,10H2,1H3,(H,22,26)(H2,21,23,24,25)
Definition date:	2016-03-24
Last modified:	2018-05-18
Release date:	2018-05-23
Identifier:	N-[3-(5-{[(2-chloro-6-fluorophenyl)methyl]amino}-1H-1,2,4-triazol-3-yl)phenyl]propanamide

DUW

DUW
Name:	(2R)-2-methanoyl-3-phenyl-propanoic acid
Formula:	C10 H10 O3
SMILES:	OC(=O)[CH](Cc1ccccc1)C=O
InChi:	InChI=1S/C10H10O3/c11-7-9(10(12)13)6-8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,12,13)/t9-/m1/s1
Definition date:	2017-09-21
Last modified:	2018-05-18
Release date:	2018-05-23
Identifier:	(2~{R})-2-methanoyl-3-phenyl-propanoic acid

C8G

C8G
Name:	1-[3-(4-{[(4,5-dichloro-2-hydroxyphenyl)amino]acetyl}piperazin-1-yl)azetidin-1-yl]propan-1-one
Formula:	C18 H24 Cl2 N4 O3
SMILES:	O=C(N1CC(C1)N3CCN(C(CNc2c(cc(c(c2)Cl)Cl)O)=O)CC3)CC
InChi:	InChI=1S/C18H24Cl2N4O3/c1-2-17(26)24-10-12(11-24)22-3-5-23(6-4-22)18(27)9-21-15-7-13(19)14(20)8-16(15)25/h7-8,12,21,25H,2-6,9-11H2,1H3
Definition date:	2017-09-18
Last modified:	2018-05-11
Release date:	2018-05-16
Identifier:	1-[3-(4-{[(4,5-dichloro-2-hydroxyphenyl)amino]acetyl}piperazin-1-yl)azetidin-1-yl]propan-1-one

FGJ

FGJ
Name:	(2R)-3-hydroxypropane-1,2-diyl dihexanoate
Formula:	C15 H28 O5
SMILES:	C(CCCC)C(OCC(CO)OC(=O)CCCCC)=O
InChi:	InChI=1S/C15H28O5/c1-3-5-7-9-14(17)19-12-13(11-16)20-15(18)10-8-6-4-2/h13,16H,3-12H2,1-2H3/t13-/m1/s1
Definition date:	2018-03-29
Last modified:	2018-05-11
Release date:	2018-05-16
Identifier:	(2R)-3-hydroxypropane-1,2-diyl dihexanoate

93T

93T
Name:	3-[2-(4-bromophenyl)-5,7-dimethyl-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid
Formula:	C17 H16 Br N3 O2
SMILES:	Cc1nc2cc(nn2c(C)c1CCC(O)=O)c3ccc(Br)cc3
InChi:	InChI=1S/C17H16BrN3O2/c1-10-14(7-8-17(22)23)11(2)21-16(19-10)9-15(20-21)12-3-5-13(18)6-4-12/h3-6,9H,7-8H2,1-2H3,(H,22,23)
Definition date:	2017-04-13
Last modified:	2018-05-11
Release date:	2018-05-16
Identifier:	3-[2-(4-bromophenyl)-5,7-dimethyl-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid

CZK

CZK
Name:	(2~{S})-1-[3-(3-cyclopentyloxy-4-methoxy-phenyl)pyrazol-1-yl]-3-morpholin-4-yl-propan-2-ol
Formula:	C22 H31 N3 O4
SMILES:	COc1ccc(cc1OC2CCCC2)c3ccn(C[CH](O)CN4CCOCC4)n3
InChi:	InChI=1S/C22H31N3O4/c1-27-21-7-6-17(14-22(21)29-19-4-2-3-5-19)20-8-9-25(23-20)16-18(26)15-24-10-12-28-13-11-24/h6-9,14,18-19,26H,2-5,10-13,15-16H2,1H3/t18-/m0/s1
Definition date:	2017-12-13
Last modified:	2018-05-11
Release date:	2018-05-16
Identifier:	(2~{S})-1-[3-(3-cyclopentyloxy-4-methoxy-phenyl)pyrazol-1-yl]-3-morpholin-4-yl-propan-2-ol

CZT

CZT
Name:	(2~{R})-1-[(~{E})-(3-cyclopentyloxy-4-methoxy-phenyl)methylideneamino]oxy-3-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-yl]propan-2-ol
Formula:	C22 H34 N2 O5
SMILES:	COc1ccc(C=NOC[CH](O)CN2C[CH](C)O[CH](C)C2)cc1OC3CCCC3
InChi:	InChI=1S/C22H34N2O5/c1-16-12-24(13-17(2)28-16)14-19(25)15-27-23-11-18-8-9-21(26-3)22(10-18)29-20-6-4-5-7-20/h8-11,16-17,19-20,25H,4-7,12-15H2,1-3H3/b23-11+/t16-,17+,19-/m1/s1
Definition date:	2017-12-13
Last modified:	2018-05-11
Release date:	2018-05-16
Identifier:	(2~{R})-1-[(~{E})-(3-cyclopentyloxy-4-methoxy-phenyl)methylideneamino]oxy-3-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-yl]propan-2-ol

D0B

D0B
Name:	3-[3-(3-cyclopentyloxy-4-methoxy-phenyl)pyrazol-1-yl]-1-[(2~{R},6~{R})-2,6-dimethylmorpholin-4-yl]propan-1-one
Formula:	C24 H33 N3 O4
SMILES:	COc1ccc(cc1OC2CCCC2)c3ccn(CCC(=O)N4C[CH](C)O[CH](C)C4)n3
InChi:	InChI=1S/C24H33N3O4/c1-17-15-26(16-18(2)30-17)24(28)11-13-27-12-10-21(25-27)19-8-9-22(29-3)23(14-19)31-20-6-4-5-7-20/h8-10,12,14,17-18,20H,4-7,11,13,15-16H2,1-3H3/t17-,18-/m1/s1
Definition date:	2017-12-13
Last modified:	2018-05-11
Release date:	2018-05-16
Identifier:	3-[3-(3-cyclopentyloxy-4-methoxy-phenyl)pyrazol-1-yl]-1-[(2~{R},6~{R})-2,6-dimethylmorpholin-4-yl]propan-1-one

D0E

D0E
Name:	3-[3-(3-cyclopentyloxy-4-methoxy-phenyl)pyrazol-1-yl]-1-morpholin-4-yl-propan-1-one
Formula:	C22 H29 N3 O4
SMILES:	COc1ccc(cc1OC2CCCC2)c3ccn(CCC(=O)N4CCOCC4)n3
InChi:	InChI=1S/C22H29N3O4/c1-27-20-7-6-17(16-21(20)29-18-4-2-3-5-18)19-8-10-25(23-19)11-9-22(26)24-12-14-28-15-13-24/h6-8,10,16,18H,2-5,9,11-15H2,1H3
Definition date:	2017-12-13
Last modified:	2018-05-11
Release date:	2018-05-16
Identifier:	3-[3-(3-cyclopentyloxy-4-methoxy-phenyl)pyrazol-1-yl]-1-morpholin-4-yl-propan-1-one

D5N

D5N
Name:	(2~{S})-1-[5-[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]pyrazol-1-yl]-3-morpholin-4-yl-propan-2-ol
Formula:	C22 H29 F2 N3 O4
SMILES:	O[CH](CN1CCOCC1)Cn2nccc2c3ccc(OC(F)F)c(OC4CCCC4)c3
InChi:	InChI=1S/C22H29F2N3O4/c23-22(24)31-20-6-5-16(13-21(20)30-18-3-1-2-4-18)19-7-8-25-27(19)15-17(28)14-26-9-11-29-12-10-26/h5-8,13,17-18,22,28H,1-4,9-12,14-15H2/t17-/m0/s1
Definition date:	2017-12-22
Last modified:	2018-05-11
Release date:	2018-05-16
Identifier:	(2~{S})-1-[5-[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]pyrazol-1-yl]-3-morpholin-4-yl-propan-2-ol

DQZ

DQZ
Name:	3-(4-bromophenyl)propanoic acid
Formula:	C9 H9 Br O2
SMILES:	OC(=O)CCc1ccc(Br)cc1
InChi:	InChI=1S/C9H9BrO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)
Definition date:	2018-01-26
Last modified:	2018-05-11
Release date:	2018-05-16
Identifier:	3-(4-bromophenyl)propanoic acid

DD5

DD5
Name:	(2~{R})-1-[3-[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]pyrazol-1-yl]-3-morpholin-4-yl-propan-2-ol
Formula:	C22 H29 F2 N3 O4
SMILES:	O[CH](CN1CCOCC1)Cn2ccc(n2)c3ccc(OC(F)F)c(OC4CCCC4)c3
InChi:	InChI=1S/C22H29F2N3O4/c23-22(24)31-20-6-5-16(13-21(20)30-18-3-1-2-4-18)19-7-8-27(25-19)15-17(28)14-26-9-11-29-12-10-26/h5-8,13,17-18,22,28H,1-4,9-12,14-15H2/t17-/m1/s1
Definition date:	2018-01-11
Last modified:	2018-05-11
Release date:	2018-05-16
Identifier:	(2~{R})-1-[3-[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]pyrazol-1-yl]-3-morpholin-4-yl-propan-2-ol

E87

E87
Name:	(2R)-3-{[(2R)-2-(decanoylamino)-3-hydroxypropyl]sulfanyl}propane-1,2-diyl ditetradecanoate
Formula:	C44 H85 N O6 S
SMILES:	C(CCCCCCCC)C(NC(CO)CSCC(OC(CCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCC)=O
InChi:	InChI=1S/C44H85NO6S/c1-4-7-10-13-16-18-20-22-25-28-31-34-43(48)50-37-41(51-44(49)35-32-29-26-23-21-19-17-14-11-8-5-2)39-52-38-40(36-46)45-42(47)33-30-27-24-15-12-9-6-3/h40-41,46H,4-39H2,1-3H3,(H,45,47)/t40-,41-/m1/s1
Definition date:	2017-12-07
Last modified:	2018-05-04
Release date:	2018-05-09
Identifier:	(2R)-3-{[(2R)-2-(decanoylamino)-3-hydroxypropyl]sulfanyl}propane-1,2-diyl ditetradecanoate

CVE

CVE
Name:	(3~{S})-3-[[(2~{R})-2-[3-methyl-2,6-bis(oxidanylidene)-5-[[4-(quinoxalin-2-ylamino)phenyl]carbonylamino]pyrimidin-1-yl]propanoyl]amino]-4-oxidanyl-butanoic acid
Formula:	C27 H27 N7 O7
SMILES:	C[CH](N1C(=O)N(C)C=C(NC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)C1=O)C(=O)N[CH](CO)CC(O)=O
InChi:	InChI=1S/C27H27N7O7/c1-15(24(38)30-18(14-35)11-23(36)37)34-26(40)21(13-33(2)27(34)41)32-25(39)16-7-9-17(10-8-16)29-22-12-28-19-5-3-4-6-20(19)31-22/h3-10,12-13,15,18,35H,11,14H2,1-2H3,(H,29,31)(H,30,38)(H,32,39)(H,36,37)/t15-,18+/m1/s1
Definition date:	2017-12-07
Last modified:	2018-04-27
Release date:	2018-05-02
Identifier:	(3~{S})-3-[[(2~{R})-2-[3-methyl-2,6-bis(oxidanylidene)-5-[[4-(quinoxalin-2-ylamino)phenyl]carbonylamino]pyrimidin-1-yl]propanoyl]amino]-4-oxidanyl-butanoic acid

B6T

B6T
Name:	8-oxidanyl-6-phenyl-7-propan-2-yl-imidazo[1,2-b]pyridazine-3-carbonitrile
Formula:	C16 H14 N4 O
SMILES:	CC(C)c1c(O)c2ncc(C#N)n2nc1c3ccccc3
InChi:	InChI=1S/C16H14N4O/c1-10(2)13-14(11-6-4-3-5-7-11)19-20-12(8-17)9-18-16(20)15(13)21/h3-7,9-10,21H,1-2H3
Definition date:	2017-09-19
Last modified:	2018-04-27
Release date:	2018-05-02
Identifier:	8-oxidanyl-6-phenyl-7-propan-2-yl-imidazo[1,2-b]pyridazine-3-carbonitrile

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