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KLY

KLY
Name:	6-(2-{3-fluoro-5-[3-(methylamino)prop-1-yn-1-yl]phenyl}ethyl)-4-methylpyridin-2-amine
Formula:	C18 H20 F N3
SMILES:	c2(cc(CCc1cc(C)cc(N)n1)cc(c2)F)C#CCNC
InChi:	InChI=1S/C18H20FN3/c1-13-8-17(22-18(20)9-13)6-5-15-10-14(4-3-7-21-2)11-16(19)12-15/h8-12,21H,5-7H2,1-2H3,(H2,20,22)
Definition date:	2019-01-02
Last modified:	2019-03-08
Release date:	2019-03-13
Identifier:	6-(2-{3-fluoro-5-[3-(methylamino)prop-1-yn-1-yl]phenyl}ethyl)-4-methylpyridin-2-amine

KM7

KM7
Name:	6-(2-{3-[3-(dimethylamino)prop-1-yn-1-yl]-5-fluorophenyl}ethyl)-4-methylpyridin-2-amine
Formula:	C19 H22 F N3
SMILES:	c2(cc(C)cc(CCc1cc(F)cc(c1)C#CCN(C)C)n2)N
InChi:	InChI=1S/C19H22FN3/c1-14-9-18(22-19(21)10-14)7-6-16-11-15(12-17(20)13-16)5-4-8-23(2)3/h9-13H,6-8H2,1-3H3,(H2,21,22)
Definition date:	2019-01-03
Last modified:	2019-03-08
Release date:	2019-03-13
Identifier:	6-(2-{3-[3-(dimethylamino)prop-1-yn-1-yl]-5-fluorophenyl}ethyl)-4-methylpyridin-2-amine

KMA

KMA
Name:	6-[2-(3-fluoro-5-{2-[(2R)-pyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine
Formula:	C20 H26 F N3
SMILES:	Fc1cc(cc(c1)CCC2CCCN2)CCc3cc(cc(n3)N)C
InChi:	InChI=1S/C20H26FN3/c1-14-9-19(24-20(22)10-14)7-5-16-11-15(12-17(21)13-16)4-6-18-3-2-8-23-18/h9-13,18,23H,2-8H2,1H3,(H2,22,24)/t18-/m0/s1
Definition date:	2019-01-03
Last modified:	2019-03-08
Release date:	2019-03-13
Identifier:	6-[2-(3-fluoro-5-{2-[(2R)-pyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine

KMD

KMD
Name:	6-[2-(3-fluoro-5-{2-[(2R)-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine
Formula:	C21 H28 F N3
SMILES:	c3(cc(C)cc(CCc1cc(F)cc(c1)CCC2CCCN2C)n3)N
InChi:	InChI=1S/C21H28FN3/c1-15-10-19(24-21(23)11-15)7-5-16-12-17(14-18(22)13-16)6-8-20-4-3-9-25(20)2/h10-14,20H,3-9H2,1-2H3,(H2,23,24)/t20-/m0/s1
Definition date:	2019-01-03
Last modified:	2019-03-08
Release date:	2019-03-13
Identifier:	6-[2-(3-fluoro-5-{2-[(2R)-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine

KMJ

KMJ
Name:	6-(2-{3-[3-(dimethylamino)propyl]-2,5-difluorophenyl}ethyl)-4-methylpyridin-2-amine
Formula:	C19 H25 F2 N3
SMILES:	c2(cc(C)cc(CCc1c(F)c(cc(c1)F)CCCN(C)C)n2)N
InChi:	InChI=1S/C19H25F2N3/c1-13-9-17(23-18(22)10-13)7-6-15-12-16(20)11-14(19(15)21)5-4-8-24(2)3/h9-12H,4-8H2,1-3H3,(H2,22,23)
Definition date:	2019-01-03
Last modified:	2019-03-08
Release date:	2019-03-13
Identifier:	6-(2-{3-[3-(dimethylamino)propyl]-2,5-difluorophenyl}ethyl)-4-methylpyridin-2-amine

KMM

KMM
Name:	6-(2-{3-[3-(dimethylamino)propyl]-2,5,6-trifluorophenyl}ethyl)-4-methylpyridin-2-amine
Formula:	C19 H24 F3 N3
SMILES:	c2(CCc1cc(C)cc(n1)N)c(c(CCCN(C)C)cc(c2F)F)F
InChi:	InChI=1S/C19H24F3N3/c1-12-9-14(24-17(23)10-12)6-7-15-18(21)13(5-4-8-25(2)3)11-16(20)19(15)22/h9-11H,4-8H2,1-3H3,(H2,23,24)
Definition date:	2019-01-03
Last modified:	2019-03-08
Release date:	2019-03-13
Identifier:	6-(2-{3-[3-(dimethylamino)propyl]-2,5,6-trifluorophenyl}ethyl)-4-methylpyridin-2-amine

KMS

KMS
Name:	6-(2-{5-[3-(dimethylamino)propyl]-2,3,4-trifluorophenyl}ethyl)-4-methylpyridin-2-amine
Formula:	C19 H24 F3 N3
SMILES:	c2(cc(C)cc(CCc1c(F)c(F)c(c(c1)CCCN(C)C)F)n2)N
InChi:	InChI=1S/C19H24F3N3/c1-12-9-15(24-16(23)10-12)7-6-14-11-13(5-4-8-25(2)3)17(20)19(22)18(14)21/h9-11H,4-8H2,1-3H3,(H2,23,24)
Definition date:	2019-01-03
Last modified:	2019-03-08
Release date:	2019-03-13
Identifier:	6-(2-{5-[3-(dimethylamino)propyl]-2,3,4-trifluorophenyl}ethyl)-4-methylpyridin-2-amine

KMV

KMV
Name:	6-(2-{2,3-difluoro-5-[3-(methylamino)prop-1-yn-1-yl]phenyl}ethyl)-4-methylpyridin-2-amine
Formula:	C18 H19 F2 N3
SMILES:	c2(cc(C)cc(CCc1c(F)c(F)cc(c1)C#CCNC)n2)N
InChi:	InChI=1S/C18H19F2N3/c1-12-8-15(23-17(21)9-12)6-5-14-10-13(4-3-7-22-2)11-16(19)18(14)20/h8-11,22H,5-7H2,1-2H3,(H2,21,23)
Definition date:	2019-01-03
Last modified:	2019-03-08
Release date:	2019-03-13
Identifier:	6-(2-{2,3-difluoro-5-[3-(methylamino)prop-1-yn-1-yl]phenyl}ethyl)-4-methylpyridin-2-amine

KN4

KN4
Name:	6-[2-(2,3-difluoro-5-{2-[(2R)-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine
Formula:	C21 H27 F2 N3
SMILES:	c1(F)c(F)cc(cc1CCc2cc(cc(n2)N)C)CCC3CCCN3C
InChi:	InChI=1S/C21H27F2N3/c1-14-10-17(25-20(24)11-14)7-6-16-12-15(13-19(22)21(16)23)5-8-18-4-3-9-26(18)2/h10-13,18H,3-9H2,1-2H3,(H2,24,25)/t18-/m0/s1
Definition date:	2019-01-03
Last modified:	2019-03-08
Release date:	2019-03-13
Identifier:	6-[2-(2,3-difluoro-5-{2-[(2R)-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine

KND

KND
Name:	6-[2-(2,3-difluoro-5-{2-[(3S)-4-methylmorpholin-3-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine
Formula:	C21 H27 F2 N3 O
SMILES:	c1c(c(F)c(cc1CCC2COCCN2C)CCc3cc(cc(n3)N)C)F
InChi:	InChI=1S/C21H27F2N3O/c1-14-9-17(25-20(24)10-14)5-4-16-11-15(12-19(22)21(16)23)3-6-18-13-27-8-7-26(18)2/h9-12,18H,3-8,13H2,1-2H3,(H2,24,25)/t18-/m0/s1
Definition date:	2019-01-03
Last modified:	2019-03-08
Release date:	2019-03-13
Identifier:	6-[2-(2,3-difluoro-5-{2-[(3S)-4-methylmorpholin-3-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine

KNS

KNS
Name:	6-[2-(5-{2-[(2S,4R)-4-ethoxy-1-methylpyrrolidin-2-yl]ethyl}-2,3-difluorophenyl)ethyl]-4-methylpyridin-2-amine
Formula:	C23 H31 F2 N3 O
SMILES:	c1(F)c(F)cc(cc1CCc2cc(cc(n2)N)C)CCC3CC(CN3C)OCC
InChi:	InChI=1S/C23H31F2N3O/c1-4-29-20-13-19(28(3)14-20)8-5-16-11-17(23(25)21(24)12-16)6-7-18-9-15(2)10-22(26)27-18/h9-12,19-20H,4-8,13-14H2,1-3H3,(H2,26,27)/t19-,20+/m0/s1
Definition date:	2019-01-03
Last modified:	2019-03-08
Release date:	2019-03-13
Identifier:	6-[2-(5-{2-[(2S,4R)-4-ethoxy-1-methylpyrrolidin-2-yl]ethyl}-2,3-difluorophenyl)ethyl]-4-methylpyridin-2-amine

KNV

KNV
Name:	6-[2-(2,3-difluoro-5-{2-[(2S)-1-methylazetidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine
Formula:	C20 H25 F2 N3
SMILES:	c2(CCc1cc(cc(n1)N)C)c(F)c(F)cc(c2)CCC3CCN3C
InChi:	InChI=1S/C20H25F2N3/c1-13-9-16(24-19(23)10-13)5-4-15-11-14(12-18(21)20(15)22)3-6-17-7-8-25(17)2/h9-12,17H,3-8H2,1-2H3,(H2,23,24)/t17-/m0/s1
Definition date:	2019-01-03
Last modified:	2019-03-08
Release date:	2019-03-13
Identifier:	6-[2-(2,3-difluoro-5-{2-[(2S)-1-methylazetidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine

KPJ

KPJ
Name:	6-[2-(2,3-difluoro-5-{2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine
Formula:	C21 H27 F2 N3
SMILES:	c3(CCc1cc(cc(N)n1)C)cc(CCC2CCCN2C)cc(c3F)F
InChi:	InChI=1S/C21H27F2N3/c1-14-10-17(25-20(24)11-14)7-6-16-12-15(13-19(22)21(16)23)5-8-18-4-3-9-26(18)2/h10-13,18H,3-9H2,1-2H3,(H2,24,25)/t18-/m1/s1
Definition date:	2019-01-03
Last modified:	2019-03-08
Release date:	2019-03-13
Identifier:	6-[2-(2,3-difluoro-5-{2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine

DU8

DU8
Name:	3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(azidomethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]sulfanylpropanoic acid
Formula:	C13 H16 N8 O5 S
SMILES:	Nc1ncnc2n([CH]3O[CH](CN=[N+]=[N-])[CH](O)[CH]3O)c(SCCC(O)=O)nc12
InChi:	InChI=1S/C13H16N8O5S/c14-10-7-11(17-4-16-10)21(13(19-7)27-2-1-6(22)23)12-9(25)8(24)5(26-12)3-18-20-15/h4-5,8-9,12,24-25H,1-3H2,(H,22,23)(H2,14,16,17)/t5-,8-,9-,12-/m1/s1
Definition date:	2018-01-30
Last modified:	2019-03-08
Release date:	2019-03-13
Identifier:	3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(azidomethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]sulfanylpropanoic acid

DVZ

DVZ
Name:	[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-(2-hydroxy-2-oxoethylsulfanyl)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino-azanylidene-azanium
Formula:	C12 H15 N8 O5 S
SMILES:	Nc1ncnc2n([CH]3O[CH](CN=[N+]=N)[CH](O)[CH]3O)c(SCC(O)=O)nc12
InChi:	InChI=1S/C12H14N8O5S/c13-9-6-10(16-3-15-9)20(12(18-6)26-2-5(21)22)11-8(24)7(23)4(25-11)1-17-19-14/h3-4,7-8,11,14,23-24H,1-2H2,(H2-,13,15,16,21,22)/p+1/t4-,7-,8-,11-/m1/s1
Definition date:	2018-02-02
Last modified:	2019-03-08
Release date:	2019-03-13
Identifier:	[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-(2-hydroxy-2-oxoethylsulfanyl)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino-azanylidene-azanium

DY5

DY5
Name:	(2~{S})-6-methyl-5-nitro-2-(trifluoromethyl)-2,3-dihydrochromen-4-one
Formula:	C11 H8 F3 N O4
SMILES:	Cc1ccc2O[CH](CC(=O)c2c1[N+]([O-])=O)C(F)(F)F
InChi:	InChI=1S/C11H8F3NO4/c1-5-2-3-7-9(10(5)15(17)18)6(16)4-8(19-7)11(12,13)14/h2-3,8H,4H2,1H3/t8-/m0/s1
Definition date:	2018-02-05
Last modified:	2019-03-08
Release date:	2019-03-13
Identifier:	(2~{S})-6-methyl-5-nitro-2-(trifluoromethyl)-2,3-dihydrochromen-4-one

H8E

H8E
Name:	benzyl-N-[(2S)-1-[[(3S)-7-amino-1-(benzylamino)-1,2-dioxoheptan-3-yl]amino]-5-(2-methyl-2-phenylhydrazinyl)-1,5-dioxopentan-2-yl]carbamate
Formula:	C34 H42 N6 O6
SMILES:	CN(NC(=O)CC[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CCCCN)C(=O)C(=O)NCc2ccccc2)c3ccccc3
InChi:	InChI=1S/C34H42N6O6/c1-40(27-17-9-4-10-18-27)39-30(41)21-20-29(38-34(45)46-24-26-15-7-3-8-16-26)32(43)37-28(19-11-12-22-35)31(42)33(44)36-23-25-13-5-2-6-14-25/h2-10,13-18,28-29H,11-12,19-24,35H2,1H3,(H,36,44)(H,37,43)(H,38,45)(H,39,41)/t28-,29-/m0/s1
Definition date:	2018-11-23
Last modified:	2019-03-08
Release date:	2019-03-13
Identifier:	(phenylmethyl) ~{N}-[(2~{S})-1-[[(3~{S})-7-azanyl-1,2-bis(oxidanylidene)-1-[(phenylmethyl)amino]heptan-3-yl]amino]-5-(2-methyl-2-phenyl-hydrazinyl)-1,5-bis(oxidanylidene)pentan-2-yl]carbamate

HH7

HH7
Name:	N-[3-(2,4-dichlorophenoxy)propyl]-1H-imidazol-2-amine
Formula:	C12 H13 Cl2 N3 O
SMILES:	N(CCCOc1c(cc(Cl)cc1)Cl)c2nccn2
InChi:	InChI=1S/C12H13Cl2N3O/c13-9-2-3-11(10(14)8-9)18-7-1-4-15-12-16-5-6-17-12/h2-3,5-6,8H,1,4,7H2,(H2,15,16,17)
Definition date:	2018-07-02
Last modified:	2019-03-08
Release date:	2019-03-13
Identifier:	N-[3-(2,4-dichlorophenoxy)propyl]-1H-imidazol-2-amine

HHM

HHM
Name:	N-[(3,5-dichlorophenyl)methyl]-3-[(1H-imidazol-1-yl)methyl]benzamide
Formula:	C18 H15 Cl2 N3 O
SMILES:	c3(cc(CNC(c1cc(ccc1)Cn2ccnc2)=O)cc(c3)Cl)Cl
InChi:	InChI=1S/C18H15Cl2N3O/c19-16-7-14(8-17(20)9-16)10-22-18(24)15-3-1-2-13(6-15)11-23-5-4-21-12-23/h1-9,12H,10-11H2,(H,22,24)
Definition date:	2018-07-02
Last modified:	2019-03-08
Release date:	2019-03-13
Identifier:	N-[(3,5-dichlorophenyl)methyl]-3-[(1H-imidazol-1-yl)methyl]benzamide

LJS

LJS
Name:	(2E,3Z)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}-5-phosphonopent-3-enoic acid
Formula:	C13 H18 N2 O10 P2
SMILES:	N1C(C)=C(O)C(C(=C1)COP(O)(=O)O)=[C@H]N=C(C(O)=O)[C@H]=[C@H]CP(O)(=O)O
InChi:	InChI=1S/C13H18N2O10P2/c1-8-12(16)10(9(5-14-8)7-25-27(22,23)24)6-15-11(13(17)18)3-2-4-26(19,20)21/h2-3,5-6,14,16H,4,7H2,1H3,(H,17,18)(H2,19,20,21)(H2,22,23,24)/b3-2-,10-6-,15-11+
Definition date:	2019-02-25
Last modified:	2019-03-08
Release date:	2019-03-13
Identifier:	(2E,3Z)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}-5-phosphonopent-3-enoic acid

QCY

QCY
Name:	2,2'-{(4-hydroxy-1,3-phenylene)di[(E)ethene-2,1-diyl]}bis(3-methyl-1,3-benzothiazol-3-ium)
Formula:	C26 H22 N2 O S2
SMILES:	c45sc(C=Cc3cc(C=[C@H]c2sc1ccccc1[n+]2C)ccc3O)[n+](c4cccc5)C
InChi:	InChI=1S/C26H21N2OS2/c1-27-20-7-3-5-9-23(20)30-25(27)15-12-18-11-14-22(29)19(17-18)13-16-26-28(2)21-8-4-6-10-24(21)31-26/h3-17H,1-2H3/q+1/p+1
Definition date:	2018-10-19
Last modified:	2019-03-01
Release date:	2019-03-06
Identifier:	2,2'-{(4-hydroxy-1,3-phenylene)di[(E)ethene-2,1-diyl]}bis(3-methyl-1,3-benzothiazol-3-ium)

X27

X27
Name:	2-{[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-5-methyl-11-(propan-2-yl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
Formula:	C27 H33 N7 O2
SMILES:	O=C2N(c1cnc(nc1N(c3c2cccc3)C(C)C)Nc4ccc(c(c4)OC)N5CCN(CC5)C)C
InChi:	InChI=1S/C27H33N7O2/c1-18(2)34-21-9-7-6-8-20(21)26(35)32(4)23-17-28-27(30-25(23)34)29-19-10-11-22(24(16-19)36-5)33-14-12-31(3)13-15-33/h6-11,16-18H,12-15H2,1-5H3,(H,28,29,30)
Definition date:	2018-02-26
Last modified:	2019-03-01
Release date:	2019-03-06
Identifier:	2-{[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-5-methyl-11-(propan-2-yl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one

DGP

DGP
Name:	2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE
Formula:	C10 H14 N5 O7 P
SMILES:	O=P(O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O
InChi:	InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
Definition date:	1999-07-08
Last modified:	2019-03-01
Identifier:	2'-deoxy-5'-guanylic acid

F74

F74
Name:	8-chloro-2'-deoxyguanosine 5'-(dihydrogen phosphate)
Formula:	C10 H13 Cl N5 O7 P
SMILES:	C1(=O)c2c(NC(=N1)N)n(c(n2)Cl)C3CC(C(COP(O)(O)=O)O3)O
InChi:	InChI=1S/C10H13ClN5O7P/c11-9-13-6-7(14-10(12)15-8(6)18)16(9)5-1-3(17)4(23-5)2-22-24(19,20)21/h3-5,17H,1-2H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,4+,5+/m0/s1
Definition date:	2018-03-08
Last modified:	2019-03-01
Release date:	2019-03-06
Identifier:	8-chloro-2'-deoxyguanosine 5'-(dihydrogen phosphate)

J3M

J3M
Name:	(2S)-tert-butoxy[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-1-phenylisoquinolin-4-yl]acetic acid
Formula:	C30 H29 N O4
SMILES:	c2(c(nc(c1ccccc1)c3ccccc23)c4ccc5c(c4)CCCO5)C(OC(C)(C)C)C(O)=O
InChi:	InChI=1S/C30H29NO4/c1-30(2,3)35-28(29(32)33)25-22-13-7-8-14-23(22)26(19-10-5-4-6-11-19)31-27(25)21-15-16-24-20(18-21)12-9-17-34-24/h4-8,10-11,13-16,18,28H,9,12,17H2,1-3H3,(H,32,33)/t28-/m0/s1
Definition date:	2018-08-06
Last modified:	2019-03-01
Release date:	2019-03-06
Identifier:	(2S)-tert-butoxy[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-1-phenylisoquinolin-4-yl]acetic acid

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