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3BO

3BO
Name:	1H-indol-3-ylacetonitrile
Formula:	C10 H8 N2
SMILES:	N#CCc2c1ccccc1nc2
InChi:	InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2
Definition date:	2014-07-18
Last modified:	2019-02-01
Release date:	2019-02-06
Identifier:	1H-indol-3-ylacetonitrile

99L

99L
Name:	1-ethyl-6-[(3R)-3-oxidanylpiperidin-1-yl]sulfonyl-benzo[cd]indol-2-one
Formula:	C18 H20 N2 O4 S
SMILES:	CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)(=O)N4CCC[CH](O)C4
InChi:	InChI=1S/C18H20N2O4S/c1-2-20-15-8-9-16(13-6-3-7-14(17(13)15)18(20)22)25(23,24)19-10-4-5-12(21)11-19/h3,6-9,12,21H,2,4-5,10-11H2,1H3/t12-/m1/s1
Definition date:	2018-02-07
Last modified:	2019-02-01
Release date:	2019-02-06
Identifier:	1-ethyl-6-[(3~{R})-3-oxidanylpiperidin-1-yl]sulfonyl-benzo[cd]indol-2-one

99O

99O
Name:	1-ethyl-6-[(3S)-3-oxidanylpiperidin-1-yl]sulfonyl-benzo[cd]indol-2-one
Formula:	C18 H20 N2 O4 S
SMILES:	CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)(=O)N4CCC[CH](O)C4
InChi:	InChI=1S/C18H20N2O4S/c1-2-20-15-8-9-16(13-6-3-7-14(17(13)15)18(20)22)25(23,24)19-10-4-5-12(21)11-19/h3,6-9,12,21H,2,4-5,10-11H2,1H3/t12-/m0/s1
Definition date:	2018-02-07
Last modified:	2019-02-01
Release date:	2019-02-06
Identifier:	1-ethyl-6-[(3~{S})-3-oxidanylpiperidin-1-yl]sulfonyl-benzo[cd]indol-2-one

99R

99R
Name:	6-[(3S)-3-azanylpiperidin-1-yl]sulfonyl-1-ethyl-benzo[cd]indol-2-one
Formula:	C18 H21 N3 O3 S
SMILES:	CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)(=O)N4CCC[CH](N)C4
InChi:	InChI=1S/C18H21N3O3S/c1-2-21-15-8-9-16(13-6-3-7-14(17(13)15)18(21)22)25(23,24)20-10-4-5-12(19)11-20/h3,6-9,12H,2,4-5,10-11,19H2,1H3/t12-/m0/s1
Definition date:	2018-02-07
Last modified:	2019-02-01
Release date:	2019-02-06
Identifier:	6-[(3~{S})-3-azanylpiperidin-1-yl]sulfonyl-1-ethyl-benzo[cd]indol-2-one

99U

99U
Name:	1-ethyl-6-pyrrolidin-1-ylsulfonyl-benzo[cd]indol-2-one
Formula:	C17 H18 N2 O3 S
SMILES:	CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)(=O)N4CCCC4
InChi:	InChI=1S/C17H18N2O3S/c1-2-19-14-8-9-15(23(21,22)18-10-3-4-11-18)12-6-5-7-13(16(12)14)17(19)20/h5-9H,2-4,10-11H2,1H3
Definition date:	2018-02-07
Last modified:	2019-02-01
Release date:	2019-02-06
Identifier:	1-ethyl-6-pyrrolidin-1-ylsulfonyl-benzo[cd]indol-2-one

99X

99X
Name:	1-ethyl-6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-benzo[cd]indol-2-one
Formula:	C18 H20 N2 O4 S
SMILES:	CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)(=O)N4CCC[CH]4CO
InChi:	InChI=1S/C18H20N2O4S/c1-2-19-15-8-9-16(13-6-3-7-14(17(13)15)18(19)22)25(23,24)20-10-4-5-12(20)11-21/h3,6-9,12,21H,2,4-5,10-11H2,1H3/t12-/m1/s1
Definition date:	2018-02-07
Last modified:	2019-02-01
Release date:	2019-02-06
Identifier:	1-ethyl-6-[(2~{R})-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-benzo[cd]indol-2-one

BOQ

BOQ
Name:	ethyl 2-(aminomethyl)-5-~{tert}-butyl-furan-3-carboxylate
Formula:	C12 H19 N O3
SMILES:	CCOC(=O)c1cc(oc1CN)C(C)(C)C
InChi:	InChI=1S/C12H19NO3/c1-5-15-11(14)8-6-10(12(2,3)4)16-9(8)7-13/h6H,5,7,13H2,1-4H3
Definition date:	2017-10-12
Last modified:	2019-02-01
Release date:	2019-02-06
Identifier:	ethyl 2-(aminomethyl)-5-~{tert}-butyl-furan-3-carboxylate

BPW

BPW
Name:	3-(4-chlorophenyl)propan-1-amine
Formula:	C9 H12 Cl N
SMILES:	NCCCc1ccc(Cl)cc1
InChi:	InChI=1S/C9H12ClN/c10-9-5-3-8(4-6-9)2-1-7-11/h3-6H,1-2,7,11H2
Definition date:	2017-10-12
Last modified:	2019-02-01
Release date:	2019-02-06
Identifier:	3-(4-chlorophenyl)propan-1-amine

BQ2

BQ2
Name:	1-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-ethanone
Formula:	C11 H13 N O2
SMILES:	OCC(=O)N1CCc2ccccc2C1
InChi:	InChI=1S/C11H13NO2/c13-8-11(14)12-6-5-9-3-1-2-4-10(9)7-12/h1-4,13H,5-8H2
Definition date:	2017-10-12
Last modified:	2019-02-01
Release date:	2019-02-06
Identifier:	1-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-ethanone

BQ5

BQ5
Name:	(1-phenyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrazol-3-yl)methanamine
Formula:	C13 H15 N3
SMILES:	NCc1nn(c2ccccc2)c3CCCc13
InChi:	InChI=1S/C13H15N3/c14-9-12-11-7-4-8-13(11)16(15-12)10-5-2-1-3-6-10/h1-3,5-6H,4,7-9,14H2
Definition date:	2017-10-12
Last modified:	2019-02-01
Release date:	2019-02-06
Identifier:	(1-phenyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrazol-3-yl)methanamine

BXN

BXN
Name:	4-[3-[(8~{a}~{R})-3,4,6,7,8,8~{a}-hexahydro-1~{H}-pyrrolo[1,2-a]pyrazin-2-yl]propyl]-2,6-bis(chloranyl)-~{N}-methyl-~{N}-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
Formula:	C23 H33 Cl2 N5 O2 S
SMILES:	Cn1nc(C)c(N(C)[S](=O)(=O)c2c(Cl)cc(CCCN3CCN4CCC[CH]4C3)cc2Cl)c1C
InChi:	InChI=1S/C23H33Cl2N5O2S/c1-16-22(17(2)27(3)26-16)28(4)33(31,32)23-20(24)13-18(14-21(23)25)7-5-9-29-11-12-30-10-6-8-19(30)15-29/h13-14,19H,5-12,15H2,1-4H3/t19-/m1/s1
Definition date:	2017-10-28
Last modified:	2019-02-01
Release date:	2019-02-06
Identifier:	4-[3-[(8~{a}~{R})-3,4,6,7,8,8~{a}-hexahydro-1~{H}-pyrrolo[1,2-a]pyrazin-2-yl]propyl]-2,6-bis(chloranyl)-~{N}-methyl-~{N}-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

DKQ

DKQ
Name:	4-chloranylbenzenecarboximidamide
Formula:	C7 H7 Cl N2
SMILES:	NC(=N)c1ccc(Cl)cc1
InChi:	InChI=1S/C7H7ClN2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H3,9,10)
Definition date:	2018-01-23
Last modified:	2019-02-01
Release date:	2019-02-06
Identifier:	4-chloranylbenzenecarboximidamide

DQ2

DQ2
Name:	[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-[3-(2-azanylethylamino)-3-oxidanylidene-propyl]sulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino-azanylidene-azanium
Formula:	C15 H23 N10 O4 S
SMILES:	NCCNC(=O)CCSc1nc2c(N)ncnc2n1[CH]3O[CH](CN=[N+]=N)[CH](O)[CH]3O
InChi:	InChI=1S/C15H22N10O4S/c16-2-3-19-8(26)1-4-30-15-23-9-12(17)20-6-21-13(9)25(15)14-11(28)10(27)7(29-14)5-22-24-18/h6-7,10-11,14,18,27-28H,1-5,16H2,(H2-,17,19,20,21,26)/p+1/t7-,10-,11-,14-/m1/s1
Definition date:	2018-01-26
Last modified:	2019-02-01
Release date:	2019-02-06
Identifier:	[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-[3-(2-azanylethylamino)-3-oxidanylidene-propyl]sulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino-azanylidene-azanium

DTK

DTK
Name:	(2~{S},3~{S},4~{R},5~{S},6~{S})-2-[[(2~{R},3~{S},4~{R},6~{S})-2-(hydroxymethyl)-6-methoxy-3-oxidanyl-oxan-4-yl]methyl]-6-methyl-oxane-3,4,5-triol
Formula:	C14 H26 O8
SMILES:	CO[CH]1C[CH](C[CH]2O[CH](C)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](CO)O1
InChi:	InChI=1S/C14H26O8/c1-6-11(16)14(19)13(18)8(21-6)3-7-4-10(20-2)22-9(5-15)12(7)17/h6-19H,3-5H2,1-2H3/t6-,7+,8-,9+,10-,11+,12-,13+,14+/m0/s1
Definition date:	2018-01-29
Last modified:	2019-02-01
Release date:	2019-02-06
Identifier:	(2~{S},3~{S},4~{R},5~{S},6~{S})-2-[[(2~{R},3~{S},4~{R},6~{S})-2-(hydroxymethyl)-6-methoxy-3-oxidanyl-oxan-4-yl]methyl]-6-methyl-oxane-3,4,5-triol

DTW

DTW
Name:	[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-(4-diazanyl-4-oxidanylidene-butyl)sulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino-azanylidene-azanium
Formula:	C14 H21 N10 O4 S
SMILES:	NNC(=O)CCCSc1nc2c(N)ncnc2n1[CH]3O[CH](CN=[N+]=N)[CH](O)[CH]3O
InChi:	InChI=1S/C14H20N10O4S/c15-11-8-12(19-5-18-11)24(14(21-8)29-3-1-2-7(25)22-16)13-10(27)9(26)6(28-13)4-20-23-17/h5-6,9-10,13,16,26-27H,1-4H2,(H4,15,17,18,19,20)/p+1/t6-,9-,10-,13-/m1/s1
Definition date:	2018-01-29
Last modified:	2019-02-01
Release date:	2019-02-06
Identifier:	[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-(4-diazanyl-4-oxidanylidene-butyl)sulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino-azanylidene-azanium

AWT

AWT
Name:	6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[3-(1~{H}-pyrazol-4-yl)phenyl]ethyl]quinazolin-4-amine
Formula:	C22 H23 N5 O2
SMILES:	COc1cc2nc(C)nc(N[CH](C)c3cccc(c3)c4c[nH]nc4)c2cc1OC
InChi:	InChI=1S/C22H23N5O2/c1-13(15-6-5-7-16(8-15)17-11-23-24-12-17)25-22-18-9-20(28-3)21(29-4)10-19(18)26-14(2)27-22/h5-13H,1-4H3,(H,23,24)(H,25,26,27)/t13-/m1/s1
Definition date:	2017-08-29
Last modified:	2019-02-01
Release date:	2019-02-06
Identifier:	6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[3-(1~{H}-pyrazol-4-yl)phenyl]ethyl]quinazolin-4-amine

AWW

AWW
Name:	[2-[5-[(1~{R})-1-[(6,7-dimethoxy-2-methyl-5,8-dihydroquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methanol
Formula:	C24 H27 N3 O3 S
SMILES:	COC1=C(Cc2c(C1)nc(C)nc2N[CH](C)c3sc(cc3)c4ccccc4CO)OC
InChi:	InChI=1S/C24H27N3O3S/c1-14(22-9-10-23(31-22)17-8-6-5-7-16(17)13-28)25-24-18-11-20(29-3)21(30-4)12-19(18)26-15(2)27-24/h5-10,14,28H,11-13H2,1-4H3,(H,25,26,27)/t14-/m1/s1
Definition date:	2017-08-29
Last modified:	2019-02-01
Release date:	2019-02-06
Identifier:	[2-[5-[(1~{R})-1-[(6,7-dimethoxy-2-methyl-5,8-dihydroquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methanol

AWZ

AWZ
Name:	~{N}-[(1~{R})-1-[5-(6,7-dihydro-5~{H}-pyrrolo[1,2-a]imidazol-3-yl)thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methyl-quinazolin-4-amine
Formula:	C23 H25 N5 O2 S
SMILES:	COc1cc2nc(C)nc(N[CH](C)c3sc(cc3)c4cnc5CCCn45)c2cc1OC
InChi:	InChI=1S/C23H25N5O2S/c1-13(20-7-8-21(31-20)17-12-24-22-6-5-9-28(17)22)25-23-15-10-18(29-3)19(30-4)11-16(15)26-14(2)27-23/h7-8,10-13H,5-6,9H2,1-4H3,(H,25,26,27)/t13-/m1/s1
Definition date:	2017-08-29
Last modified:	2019-02-01
Release date:	2019-02-06
Identifier:	~{N}-[(1~{R})-1-[5-(6,7-dihydro-5~{H}-pyrrolo[1,2-a]imidazol-3-yl)thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methyl-quinazolin-4-amine

AXE

AXE
Name:	6,7-dimethoxy-~{N}-[(1~{R})-1-naphthalen-1-ylethyl]quinazolin-4-amine
Formula:	C22 H21 N3 O2
SMILES:	COc1cc2ncnc(N[CH](C)c3cccc4ccccc34)c2cc1OC
InChi:	InChI=1S/C22H21N3O2/c1-14(16-10-6-8-15-7-4-5-9-17(15)16)25-22-18-11-20(26-2)21(27-3)12-19(18)23-13-24-22/h4-14H,1-3H3,(H,23,24,25)/t14-/m1/s1
Definition date:	2017-08-29
Last modified:	2019-02-01
Release date:	2019-02-06
Identifier:	6,7-dimethoxy-~{N}-[(1~{R})-1-naphthalen-1-ylethyl]quinazolin-4-amine

AXH

AXH
Name:	6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine
Formula:	C25 H28 N4 O2 S
SMILES:	CNCc1ccccc1c2csc(c2)[CH](C)Nc3nc(C)nc4cc(OC)c(OC)cc34
InChi:	InChI=1S/C25H28N4O2S/c1-15(24-10-18(14-32-24)19-9-7-6-8-17(19)13-26-3)27-25-20-11-22(30-4)23(31-5)12-21(20)28-16(2)29-25/h6-12,14-15,26H,13H2,1-5H3,(H,27,28,29)/t15-/m1/s1
Definition date:	2017-08-29
Last modified:	2019-02-01
Release date:	2019-02-06
Identifier:	6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine

F6E

F6E
Name:	(6~{S})-1-(1~{H}-imidazol-4-ylcarbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
Formula:	C25 H28 N4 O2
SMILES:	CCCN1CCN(C[CH](Cc2ccc(cc2)c3ccccc3)C1=O)C(=O)c4c[nH]cn4
InChi:	InChI=1S/C25H28N4O2/c1-2-12-28-13-14-29(25(31)23-16-26-18-27-23)17-22(24(28)30)15-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h3-11,16,18,22H,2,12-15,17H2,1H3,(H,26,27)/t22-/m0/s1
Definition date:	2018-06-01
Last modified:	2019-02-01
Release date:	2019-02-06
Identifier:	(6~{S})-1-(1~{H}-imidazol-4-ylcarbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one

F8K

F8K
Name:	[4-[[2-methoxy-4-(3-methoxyphenyl)phenyl]amino]phenyl]methyl-dimethyl-azanium
Formula:	C23 H27 N2 O2
SMILES:	COc1cccc(c1)c2ccc(Nc3ccc(C[NH+](C)C)cc3)c(OC)c2
InChi:	InChI=1S/C23H26N2O2/c1-25(2)16-17-8-11-20(12-9-17)24-22-13-10-19(15-23(22)27-4)18-6-5-7-21(14-18)26-3/h5-15,24H,16H2,1-4H3/p+1
Definition date:	2018-06-08
Last modified:	2019-02-01
Release date:	2019-02-06
Identifier:	[4-[[2-methoxy-4-(3-methoxyphenyl)phenyl]amino]phenyl]methyl-dimethyl-azanium

F8N

F8N
Name:	~{N}-(3-imidazol-1-ylpropyl)-4-[[3-(3-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
Formula:	C26 H31 N3 O3
SMILES:	COc1cccc(c1)c2cccc(CC3(CCOCC3)C(=O)NCCCn4ccnc4)c2
InChi:	InChI=1S/C26H31N3O3/c1-31-24-8-3-7-23(18-24)22-6-2-5-21(17-22)19-26(9-15-32-16-10-26)25(30)28-11-4-13-29-14-12-27-20-29/h2-3,5-8,12,14,17-18,20H,4,9-11,13,15-16,19H2,1H3,(H,28,30)
Definition date:	2018-06-08
Last modified:	2019-02-01
Release date:	2019-02-06
Identifier:	~{N}-(3-imidazol-1-ylpropyl)-4-[[3-(3-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide

F8Q

F8Q
Name:	[4-[[3-fluoranyl-2-methoxy-4-(3-methoxyphenyl)phenyl]amino]phenyl]methyl-dimethyl-azanium
Formula:	C23 H26 F N2 O2
SMILES:	COc1cccc(c1)c2ccc(Nc3ccc(C[NH+](C)C)cc3)c(OC)c2F
InChi:	InChI=1S/C23H25FN2O2/c1-26(2)15-16-8-10-18(11-9-16)25-21-13-12-20(22(24)23(21)28-4)17-6-5-7-19(14-17)27-3/h5-14,25H,15H2,1-4H3/p+1
Definition date:	2018-06-08
Last modified:	2019-02-01
Release date:	2019-02-06
Identifier:	[4-[[3-fluoranyl-2-methoxy-4-(3-methoxyphenyl)phenyl]amino]phenyl]methyl-dimethyl-azanium

F8T

F8T
Name:	[4-[[4-(3-methoxyphenyl)phenyl]amino]phenyl]methyl-dimethyl-azanium
Formula:	C22 H25 N2 O
SMILES:	COc1cccc(c1)c2ccc(Nc3ccc(C[NH+](C)C)cc3)cc2
InChi:	InChI=1S/C22H24N2O/c1-24(2)16-17-7-11-20(12-8-17)23-21-13-9-18(10-14-21)19-5-4-6-22(15-19)25-3/h4-15,23H,16H2,1-3H3/p+1
Definition date:	2018-06-08
Last modified:	2019-02-01
Release date:	2019-02-06
Identifier:	[4-[[4-(3-methoxyphenyl)phenyl]amino]phenyl]methyl-dimethyl-azanium

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