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GEB

GEB
Name:	3-[4-(3-oxidanylidenepropyl)piperazin-1-yl]propanal
Formula:	C10 H18 N2 O2
SMILES:	O=CCCN1CCN(CCC=O)CC1
InChi:	InChI=1S/C10H18N2O2/c13-9-1-3-11-5-7-12(8-6-11)4-2-10-14/h9-10H,1-8H2
Definition date:	2018-09-13
Last modified:	2019-02-01
Release date:	2019-02-06
Identifier:	3-[4-(3-oxidanylidenepropyl)piperazin-1-yl]propanal

J2N

J2N
Name:	(3~{S})-~{N}-(4-carbamimidoylphenyl)-2-oxidanylidene-piperidine-3-carboxamide
Formula:	C13 H16 N4 O2
SMILES:	NC(=N)c1ccc(NC(=O)[CH]2CCCNC2=O)cc1
InChi:	InChI=1S/C13H16N4O2/c14-11(15)8-3-5-9(6-4-8)17-13(19)10-2-1-7-16-12(10)18/h3-6,10H,1-2,7H2,(H3,14,15)(H,16,18)(H,17,19)/t10-/m0/s1
Definition date:	2019-01-16
Last modified:	2019-02-01
Release date:	2019-02-06
Identifier:	(3~{S})-~{N}-(4-carbamimidoylphenyl)-2-oxidanylidene-piperidine-3-carboxamide

J2Q

J2Q
Name:	~{N}-(4-carbamimidoylphenyl)-3-ethoxy-2-oxidanyl-benzamide
Formula:	C16 H17 N3 O3
SMILES:	CCOc1cccc(c1O)C(=O)Nc2ccc(cc2)C(N)=N
InChi:	InChI=1S/C16H17N3O3/c1-2-22-13-5-3-4-12(14(13)20)16(21)19-11-8-6-10(7-9-11)15(17)18/h3-9,20H,2H2,1H3,(H3,17,18)(H,19,21)
Definition date:	2019-01-16
Last modified:	2019-02-01
Release date:	2019-02-06
Identifier:	~{N}-(4-carbamimidoylphenyl)-3-ethoxy-2-oxidanyl-benzamide

J2W

J2W
Name:	~{N}-(4-carbamimidoylphenyl)-3-methoxy-2-oxidanyl-benzamide
Formula:	C15 H15 N3 O3
SMILES:	COc1cccc(c1O)C(=O)Nc2ccc(cc2)C(N)=N
InChi:	InChI=1S/C15H15N3O3/c1-21-12-4-2-3-11(13(12)19)15(20)18-10-7-5-9(6-8-10)14(16)17/h2-8,19H,1H3,(H3,16,17)(H,18,20)
Definition date:	2019-01-16
Last modified:	2019-02-01
Release date:	2019-02-06
Identifier:	~{N}-(4-carbamimidoylphenyl)-3-methoxy-2-oxidanyl-benzamide

J3B

J3B
Name:	(3~{R})-~{N}-(4-carbamimidoylphenyl)-2-oxidanylidene-piperidine-3-carboxamide
Formula:	C13 H16 N4 O2
SMILES:	NC(=N)c1ccc(NC(=O)[CH]2CCCNC2=O)cc1
InChi:	InChI=1S/C13H16N4O2/c14-11(15)8-3-5-9(6-4-8)17-13(19)10-2-1-7-16-12(10)18/h3-6,10H,1-2,7H2,(H3,14,15)(H,16,18)(H,17,19)/t10-/m1/s1
Definition date:	2019-01-17
Last modified:	2019-02-01
Release date:	2019-02-06
Identifier:	(3~{R})-~{N}-(4-carbamimidoylphenyl)-2-oxidanylidene-piperidine-3-carboxamide

J9Y

J9Y
Name:	(2S)-2-amino-5-{[(E)-amino(methylamino)methylidene](hydroxy)azaniumyl}pentanoate
Formula:	C7 H16 N4 O3
SMILES:	NC(CCC/[N+](O)=C(/N)NC)C([O-])=O
InChi:	InChI=1S/C7H16N4O3/c1-10-7(9)11(14)4-2-3-5(8)6(12)13/h5,14H,2-4,8H2,1H3,(H3,9,10,12,13)/t5-/m0/s1
Definition date:	2018-08-27
Last modified:	2019-02-01
Release date:	2019-02-06
Identifier:	(2S)-2-amino-5-{[(E)-amino(methylamino)methylidene](hydroxy)azaniumyl}pentanoate

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

FD7

FD7
Name:	N-(2,6-diethylphenyl)-N'-(N-ethylcarbamimidoyl)urea
Formula:	C14 H22 N4 O
SMILES:	c1(c(cccc1CC)CC)NC(=O)N/C(=N)NCC
InChi:	InChI=1S/C14H22N4O/c1-4-10-8-7-9-11(5-2)12(10)17-14(19)18-13(15)16-6-3/h7-9H,4-6H2,1-3H3,(H4,15,16,17,18,19)
Definition date:	2018-03-23
Last modified:	2019-02-01
Release date:	2019-02-06
Identifier:	N-(2,6-diethylphenyl)-N'-(N-ethylcarbamimidoyl)urea

FFS

FFS
Name:	N~2~-(3-chlorophenyl)-N~4~-[(furan-2-yl)methyl]quinazoline-2,4-diamine
Formula:	C19 H15 Cl N4 O
SMILES:	n2c(NCc1ccco1)c4ccccc4nc2Nc3cccc(c3)Cl
InChi:	InChI=1S/C19H15ClN4O/c20-13-5-3-6-14(11-13)22-19-23-17-9-2-1-8-16(17)18(24-19)21-12-15-7-4-10-25-15/h1-11H,12H2,(H2,21,22,23,24)
Definition date:	2018-03-28
Last modified:	2019-02-01
Release date:	2019-02-06
Identifier:	N~2~-(3-chlorophenyl)-N~4~-[(furan-2-yl)methyl]quinazoline-2,4-diamine

FFV

FFV
Name:	N~2~-(3-chloro-4-fluorophenyl)-N~4~-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine
Formula:	C19 H18 Cl F N4
SMILES:	n1c(c3c(nc1Nc2ccc(c(c2)Cl)F)cccc3)NC(C)C4CC4
InChi:	InChI=1S/C19H18ClFN4/c1-11(12-6-7-12)22-18-14-4-2-3-5-17(14)24-19(25-18)23-13-8-9-16(21)15(20)10-13/h2-5,8-12H,6-7H2,1H3,(H2,22,23,24,25)/t11-/m1/s1
Definition date:	2018-03-29
Last modified:	2019-02-01
Release date:	2019-02-06
Identifier:	N~2~-(3-chloro-4-fluorophenyl)-N~4~-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine

FFY

FFY
Name:	N~2~-(3-chloro-4-fluorophenyl)-N~4~-[(1R)-1-cyclopropylethyl]-8-(1,2,3,6-tetrahydropyridin-4-yl)quinazoline-2,4-diamine
Formula:	C24 H25 Cl F N5
SMILES:	n1c(c3c(nc1Nc2ccc(c(c2)Cl)F)c(ccc3)C4=CCNCC4)NC(C5CC5)C
InChi:	InChI=1S/C24H25ClFN5/c1-14(15-5-6-15)28-23-19-4-2-3-18(16-9-11-27-12-10-16)22(19)30-24(31-23)29-17-7-8-21(26)20(25)13-17/h2-4,7-9,13-15,27H,5-6,10-12H2,1H3,(H2,28,29,30,31)/t14-/m1/s1
Definition date:	2018-03-29
Last modified:	2019-02-01
Release date:	2019-02-06
Identifier:	N~2~-(3-chloro-4-fluorophenyl)-N~4~-[(1R)-1-cyclopropylethyl]-8-(1,2,3,6-tetrahydropyridin-4-yl)quinazoline-2,4-diamine

FGD

FGD
Name:	N-(4-{[(2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)methyl]amino}benzene-1-carbonyl)-D-glutamic acid
Formula:	C21 H21 N5 O6
SMILES:	c1c(ccc(c1)NCc2cc3c(cc2)NC(N)=NC3=O)C(NC(C(=O)O)CCC(=O)O)=O
InChi:	InChI=1S/C21H21N5O6/c22-21-25-15-6-1-11(9-14(15)19(30)26-21)10-23-13-4-2-12(3-5-13)18(29)24-16(20(31)32)7-8-17(27)28/h1-6,9,16,23H,7-8,10H2,(H,24,29)(H,27,28)(H,31,32)(H3,22,25,26,30)/t16-/m1/s1
Definition date:	2018-03-29
Last modified:	2019-02-01
Release date:	2019-02-06
Identifier:	N-(4-{[(2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)methyl]amino}benzene-1-carbonyl)-D-glutamic acid

FGE

FGE
Name:	~{N}-[4-methyl-5-(1-oxidanylidene-7-sulfamoyl-isoindol-5-yl)-1,3-thiazol-2-yl]ethanamide
Formula:	C14 H12 N4 O4 S2
SMILES:	CC(=O)Nc1sc(c(C)n1)c2cc3C=NC(=O)c3c(c2)[S](N)(=O)=O
InChi:	InChI=1S/C14H12N4O4S2/c1-6-12(23-14(17-6)18-7(2)19)8-3-9-5-16-13(20)11(9)10(4-8)24(15,21)22/h3-5H,1-2H3,(H2,15,21,22)(H,17,18,19)
Definition date:	2018-06-28
Last modified:	2019-02-01
Release date:	2019-02-06
Identifier:	~{N}-[4-methyl-5-(1-oxidanylidene-7-sulfamoyl-isoindol-5-yl)-1,3-thiazol-2-yl]ethanamide

JXP

JXP
Name:	7-[(4-chloro-3'-fluoro[1,1'-biphenyl]-3-yl)methoxy]-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
Formula:	C18 H13 Cl F N5 O
SMILES:	c1(cccc(c1)F)c2cc(c(cc2)Cl)COc4cc(nc3c4nnn3)N
InChi:	InChI=1S/C18H13ClFN5O/c19-14-5-4-11(10-2-1-3-13(20)7-10)6-12(14)9-26-15-8-16(21)22-18-17(15)23-25-24-18/h1-8H,9H2,(H3,21,22,23,24,25)
Definition date:	2018-10-09
Last modified:	2019-02-01
Release date:	2019-02-06
Identifier:	7-[(4-chloro-3'-fluoro[1,1'-biphenyl]-3-yl)methoxy]-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine

JXS

JXS
Name:	7-{[3-(1-methyl-1H-pyrazol-3-yl)phenyl]methoxy}-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
Formula:	C16 H15 N7 O
SMILES:	c3c(COc2cc(nc1nnnc12)N)cccc3c4ccn(C)n4
InChi:	InChI=1S/C16H15N7O/c1-23-6-5-12(21-23)11-4-2-3-10(7-11)9-24-13-8-14(17)18-16-15(13)19-22-20-16/h2-8H,9H2,1H3,(H3,17,18,19,20,22)
Definition date:	2018-10-09
Last modified:	2019-02-01
Release date:	2019-02-06
Identifier:	7-{[3-(1-methyl-1H-pyrazol-3-yl)phenyl]methoxy}-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine

KC1

KC1
Name:	Chlorophyll c1
Formula:	C35 H30 Mg N4 O5
SMILES:	N16C=3C(=C(C1=CC=7C(=C(C(=Cc2n(c5c(c2C)C(C(C(=O)OC)C5=C4C(=C(C(C=3)=N4)C)C=CC(=O)O)=O)[Mg]6)N=7)CC)C)C=C)C
InChi:	InChI=1S/C35H32N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22
Definition date:	2018-10-17
Last modified:	2019-02-01
Release date:	2019-02-06
Identifier:	(2E)-3-[(21R)-9-ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-3,4-didehydrophorbin-3-yl-kappa~2~N~23~,N~25~]prop-2-enoato(2-)magnesium

KC2

KC2
Name:	Chlorophyll c2
Formula:	C35 H28 Mg N4 O5
SMILES:	N16C=3C(=C(C1=CC=7C(=C(C(=Cc2n(c5c(c2C)C(C(C(=O)OC)C5=C4C(=C(C(C=3)=N4)C)C=CC(=O)O)=O)[Mg]6)N=7)C=C)C)C=C)C
InChi:	InChI=1S/C35H30N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22
Definition date:	2018-10-17
Last modified:	2019-02-01
Release date:	2019-02-06
Identifier:	(2E)-3-[(21R)-9,14-diethenyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-3,4-didehydrophorbin-3-yl-kappa~2~N~23~,N~25~]prop-2-enoato(2-)magnesium

KHD

KHD
Name:	N-(3-{[2-amino-3-(4-phenoxyphenyl)pyridin-4-yl]oxy}phenyl)propanamide
Formula:	C26 H23 N3 O3
SMILES:	n4c(N)c(c1ccc(cc1)Oc2ccccc2)c(Oc3cc(NC(=O)CC)ccc3)cc4
InChi:	InChI=1S/C26H23N3O3/c1-2-24(30)29-19-7-6-10-22(17-19)32-23-15-16-28-26(27)25(23)18-11-13-21(14-12-18)31-20-8-4-3-5-9-20/h3-17H,2H2,1H3,(H2,27,28)(H,29,30)
Definition date:	2018-12-05
Last modified:	2019-02-01
Release date:	2019-02-06
Identifier:	N-(3-{[2-amino-3-(4-phenoxyphenyl)pyridin-4-yl]oxy}phenyl)propanamide

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

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

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