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PZ5

PZ5
Name:	5-hept-6-ynyl-6-phenyl-phenanthridin-5-ium-3,8-diamine
Formula:	C26 H26 N3
SMILES:	Nc1ccc2c3ccc(N)cc3[n+](CCCCCC#C)c(c4ccccc4)c2c1
InChi:	InChI=1S/C26H25N3/c1-2-3-4-5-9-16-29-25-18-21(28)13-15-23(25)22-14-12-20(27)17-24(22)26(29)19-10-7-6-8-11-19/h1,6-8,10-15,17-18,28H,3-5,9,16,27H2/p+1
Definition date:	2015-10-29
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	5-hept-6-ynyl-6-phenyl-phenanthridin-5-ium-3,8-diamine

5S4

5S4
Name:	[(3~{R})-4-[[3-[2-[[(2~{S})-2-azanyl-3-methyl-butanoyl]amino]ethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate
Formula:	C16 H33 N4 O8 P
SMILES:	CC(C)[CH](N)C(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
InChi:	InChI=1S/C16H33N4O8P/c1-10(2)12(17)14(23)20-8-7-18-11(21)5-6-19-15(24)13(22)16(3,4)9-28-29(25,26)27/h10,12-13,22H,5-9,17H2,1-4H3,(H,18,21)(H,19,24)(H,20,23)(H2,25,26,27)/t12-,13-/m0/s1
Definition date:	2015-11-19
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	[(3~{R})-4-[[3-[2-[[(2~{S})-2-azanyl-3-methyl-butanoyl]amino]ethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate

PN7

PN7
Name:	N~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(2-sulfanylethyl)-beta-alaninamide
Formula:	C11 H23 N2 O7 P S
SMILES:	OC(C(C)(COP(O)(O)=O)C)C(=O)NCCC(NCCS)=O
InChi:	InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m1/s1
Definition date:	2015-07-16
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	N~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(2-sulfanylethyl)-beta-alaninamide

5TZ

5TZ
Name:	2-(2-azanyl-1,3-thiazol-4-yl)pyridine-4-carboxylic acid
Formula:	C9 H7 N3 O2 S
SMILES:	Nc1scc(n1)c2cc(ccn2)C(O)=O
InChi:	InChI=1S/C9H7N3O2S/c10-9-12-7(4-15-9)6-3-5(8(13)14)1-2-11-6/h1-4H,(H2,10,12)(H,13,14)
Definition date:	2015-12-02
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	2-(2-azanyl-1,3-thiazol-4-yl)pyridine-4-carboxylic acid

5U8

5U8
Name:	8-[4-[2-[(4-fluorophenyl)methyl-methyl-amino]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
Formula:	C20 H19 F N6 O
SMILES:	CN(CCc1cnn(c1)c2nccc3C(=O)NC=Nc23)Cc4ccc(F)cc4
InChi:	InChI=1S/C20H19FN6O/c1-26(11-14-2-4-16(21)5-3-14)9-7-15-10-25-27(12-15)19-18-17(6-8-22-19)20(28)24-13-23-18/h2-6,8,10,12-13H,7,9,11H2,1H3,(H,23,24,28)
Definition date:	2015-12-02
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	8-[4-[2-[(4-fluorophenyl)methyl-methyl-amino]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one

5UB

5UB
Name:	8-(1,3-thiazol-4-yl)-3~{H}-pyrido[3,4-d]pyrimidin-4-one
Formula:	C10 H6 N4 O S
SMILES:	O=C1NC=Nc2c1ccnc2c3cscn3
InChi:	InChI=1S/C10H6N4OS/c15-10-6-1-2-11-9(7-3-16-5-14-7)8(6)12-4-13-10/h1-5H,(H,12,13,15)
Definition date:	2015-12-02
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	8-(1,3-thiazol-4-yl)-3~{H}-pyrido[3,4-d]pyrimidin-4-one

5UJ

5UJ
Name:	8-[4-[2-[4-[3,5-bis(chloranyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
Formula:	C23 H22 Cl2 N6 O
SMILES:	Clc1cc(Cl)cc(c1)C2CCN(CC2)CCc3cnn(c3)c4nccc5C(=O)NC=Nc45
InChi:	InChI=1S/C23H22Cl2N6O/c24-18-9-17(10-19(25)11-18)16-3-7-30(8-4-16)6-2-15-12-29-31(13-15)22-21-20(1-5-26-22)23(32)28-14-27-21/h1,5,9-14,16H,2-4,6-8H2,(H,27,28,32)
Definition date:	2015-12-03
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	8-[4-[2-[4-[3,5-bis(chloranyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one

5UL

5UL
Name:	8-[4-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
Formula:	C24 H25 Cl N6 O
SMILES:	Clc1ccc(CC2CCN(CC2)CCc3cnn(c3)c4nccc5C(=O)NC=Nc45)cc1
InChi:	InChI=1S/C24H25ClN6O/c25-20-3-1-17(2-4-20)13-18-6-10-30(11-7-18)12-8-19-14-29-31(15-19)23-22-21(5-9-26-23)24(32)28-16-27-22/h1-5,9,14-16,18H,6-8,10-13H2,(H,27,28,32)
Definition date:	2015-12-03
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	8-[4-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one

5UO

5UO
Name:	8-[4-[2-[4-(4-chlorophenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
Formula:	C23 H23 Cl N6 O
SMILES:	Clc1ccc(cc1)C2CCN(CC2)CCc3cnn(c3)c4nccc5C(=O)NC=Nc45
InChi:	InChI=1S/C23H23ClN6O/c24-19-3-1-17(2-4-19)18-7-11-29(12-8-18)10-6-16-13-28-30(14-16)22-21-20(5-9-25-22)23(31)27-15-26-21/h1-5,9,13-15,18H,6-8,10-12H2,(H,26,27,31)
Definition date:	2015-12-03
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	8-[4-[2-[4-(4-chlorophenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one

5UP

5UP
Name:	2-(2-azanyl-1,3-thiazol-4-yl)pyridine-4-carboxamide
Formula:	C9 H8 N4 O S
SMILES:	NC(=O)c1ccnc(c1)c2csc(N)n2
InChi:	InChI=1S/C9H8N4OS/c10-8(14)5-1-2-12-6(3-5)7-4-15-9(11)13-7/h1-4H,(H2,10,14)(H2,11,13)
Definition date:	2015-12-03
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	2-(2-azanyl-1,3-thiazol-4-yl)pyridine-4-carboxamide

5V7

5V7
Name:	8-(2-azanyl-1,3-thiazol-4-yl)-3~{H}-pyrido[3,4-d]pyrimidin-4-one
Formula:	C10 H7 N5 O S
SMILES:	Nc1scc(n1)c2nccc3C(=O)NC=Nc23
InChi:	InChI=1S/C10H7N5OS/c11-10-15-6(3-17-10)8-7-5(1-2-12-8)9(16)14-4-13-7/h1-4H,(H2,11,15)(H,13,14,16)
Definition date:	2015-12-07
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	8-(2-azanyl-1,3-thiazol-4-yl)-3~{H}-pyrido[3,4-d]pyrimidin-4-one

5VR

5VR
Name:	[[(3~{R},6~{S})-6-(acetamidocarbamoyl)-1-methanoyl-piperidin-3-yl]amino] hydrogen sulfate
Formula:	C9 H16 N4 O7 S
SMILES:	CC(=O)NNC(=O)[CH]1CC[CH](CN1C=O)NO[S](O)(=O)=O
InChi:	InChI=1S/C9H16N4O7S/c1-6(15)10-11-9(16)8-3-2-7(4-13(8)5-14)12-20-21(17,18)19/h5,7-8,12H,2-4H2,1H3,(H,10,15)(H,11,16)(H,17,18,19)/t7-,8+/m1/s1
Definition date:	2015-12-11
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	[[(3~{R},6~{S})-6-(acetamidocarbamoyl)-1-methanoyl-piperidin-3-yl]amino] hydrogen sulfate

N5J

N5J
Name:	3H-pyrido[3,4-d]pyrimidin-4-one
Formula:	C7 H5 N3 O
SMILES:	O=C1NC=Nc2cnccc12
InChi:	InChI=1S/C7H5N3O/c11-7-5-1-2-8-3-6(5)9-4-10-7/h1-4H,(H,9,10,11)
Definition date:	2015-11-30
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	3H-pyrido[3,4-d]pyrimidin-4-one

L26

L26
Name:	4-acetyl-N-[3-(2-amino-2-oxoethoxy)phenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
Formula:	C18 H21 N3 O4
SMILES:	c1(cc(ccc1)NC(c2c(c(C(C)=O)c(C)n2)CC)=O)OCC(N)=O
InChi:	InChI=1S/C18H21N3O4/c1-4-14-16(11(3)22)10(2)20-17(14)18(24)21-12-6-5-7-13(8-12)25-9-15(19)23/h5-8,20H,4,9H2,1-3H3,(H2,19,23)(H,21,24)
Definition date:	2015-08-05
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	4-acetyl-N-[3-(2-amino-2-oxoethoxy)phenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide

L28

L28
Name:	N~2~-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-ethyl-5-methyl-1H-pyrrole-2,4-dicarboxamide
Formula:	C19 H26 N4 O5 S
SMILES:	c1cc(cc(c1O)NC(c2c(c(C(N)=O)c(C)n2)CC)=O)S(N(CC)CC)(=O)=O
InChi:	InChI=1S/C19H26N4O5S/c1-5-13-16(18(20)25)11(4)21-17(13)19(26)22-14-10-12(8-9-15(14)24)29(27,28)23(6-2)7-3/h8-10,21,24H,5-7H2,1-4H3,(H2,20,25)(H,22,26)
Definition date:	2015-08-05
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	N~2~-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-ethyl-5-methyl-1H-pyrrole-2,4-dicarboxamide

L33

L33
Name:	4-acetyl-N-[3-(diethylsulfamoyl)phenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
Formula:	C20 H27 N3 O4 S
SMILES:	c1cc(cc(c1)NC(c2c(c(C(C)=O)c(n2)C)CC)=O)S(N(CC)CC)(=O)=O
InChi:	InChI=1S/C20H27N3O4S/c1-6-17-18(14(5)24)13(4)21-19(17)20(25)22-15-10-9-11-16(12-15)28(26,27)23(7-2)8-3/h9-12,21H,6-8H2,1-5H3,(H,22,25)
Definition date:	2015-08-07
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	4-acetyl-N-[3-(diethylsulfamoyl)phenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide

L40

L40
Name:	4-acetyl-3-ethyl-5-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-1H-pyrrole-2-carboxamide
Formula:	C18 H23 N3 O4 S
SMILES:	c1c(c(cc(c1)S(NC)(=O)=O)NC(c2c(c(c(n2)C)C(C)=O)CC)=O)C
InChi:	InChI=1S/C18H23N3O4S/c1-6-14-16(12(4)22)11(3)20-17(14)18(23)21-15-9-13(8-7-10(15)2)26(24,25)19-5/h7-9,19-20H,6H2,1-5H3,(H,21,23)
Definition date:	2015-08-06
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	4-acetyl-3-ethyl-5-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-1H-pyrrole-2-carboxamide

L6Y

L6Y
Name:	2-oxidanyl-6-(phenylcarbonyl)benzo[de]isoquinoline-1,3-dione
Formula:	C19 H11 N O4
SMILES:	ON1C(=O)c2cccc3c(ccc(C1=O)c23)C(=O)c4ccccc4
InChi:	InChI=1S/C19H11NO4/c21-17(11-5-2-1-3-6-11)13-9-10-15-16-12(13)7-4-8-14(16)18(22)20(24)19(15)23/h1-10,24H
Definition date:	2015-09-08
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	2-oxidanyl-6-(phenylcarbonyl)benzo[de]isoquinoline-1,3-dione

B7I

B7I
Name:	2,2'-[heptane-1,7-diylbis(oxybenzene-4,1-diyl)]bis(1H-imidazole)
Formula:	C25 H28 N4 O2
SMILES:	c1cc(ccc1c2nccn2)OCCCCCCCOc3ccc(cc3)c4nccn4
InChi:	InChI=1S/C25H28N4O2/c1(2-4-18-30-22-10-6-20(7-11-22)24-26-14-15-27-24)3-5-19-31-23-12-8-21(9-13-23)25-28-16-17-29-25/h6-17H,1-5,18-19H2,(H,26,27)(H,28,29)
Definition date:	2015-09-07
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	2,2'-[heptane-1,7-diylbis(oxybenzene-4,1-diyl)]bis(1H-imidazole)

BC5

BC5
Name:	4'-aminobiphenyl-4-sulfonamide
Formula:	C12 H12 N2 O2 S
SMILES:	S(=O)(N)(=O)c1ccc(cc1)c2ccc(cc2)N
InChi:	InChI=1S/C12H12N2O2S/c13-11-5-1-9(2-6-11)10-3-7-12(8-4-10)17(14,15)16/h1-8H,13H2,(H2,14,15,16)
Definition date:	2015-10-01
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	4'-aminobiphenyl-4-sulfonamide

602

602
Name:	[[(3~{R},6~{S})-6-[(azetidin-3-ylcarbonylamino)carbamoyl]-1-methanoyl-piperidin-3-yl]amino] hydrogen sulfate
Formula:	C11 H19 N5 O7 S
SMILES:	O[S](=O)(=O)ON[CH]1CC[CH](N(C1)C=O)C(=O)NNC(=O)C2CNC2
InChi:	InChI=1S/C11H19N5O7S/c17-6-16-5-8(15-23-24(20,21)22)1-2-9(16)11(19)14-13-10(18)7-3-12-4-7/h6-9,12,15H,1-5H2,(H,13,18)(H,14,19)(H,20,21,22)/t8-,9+/m1/s1
Definition date:	2015-12-14
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	[[(3~{R},6~{S})-6-[(azetidin-3-ylcarbonylamino)carbamoyl]-1-methanoyl-piperidin-3-yl]amino] hydrogen sulfate

56W

56W
Name:	(2R,6R)-2-{[(R)-[(3R)-3-(acetylamino)-3-carboxypropyl](hydroxy)phosphoryl]methyl}-6-aminoheptanedioic acid
Formula:	C14 H25 N2 O9 P
SMILES:	C(CCC(C(=O)O)CP(CCC(C(=O)O)NC(=O)C)(=O)O)C(C(=O)O)N
InChi:	InChI=1S/C14H25N2O9P/c1-8(17)16-11(14(22)23)5-6-26(24,25)7-9(12(18)19)3-2-4-10(15)13(20)21/h9-11H,2-7,15H2,1H3,(H,16,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25)/t9-,10+,11+/m0/s1
Definition date:	2015-08-06
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	(2R,6R)-2-{[(R)-[(3R)-3-(acetylamino)-3-carboxypropyl](hydroxy)phosphoryl]methyl}-6-aminoheptanedioic acid

56Y

56Y
Name:	4-acetyl-N-(3-carbamoylbenzyl)-3-ethyl-N,5-dimethyl-1H-pyrrole-2-carboxamide
Formula:	C19 H23 N3 O3
SMILES:	CCc1c(C(C)=O)c(C)nc1C(=O)N(Cc2cccc(C(=O)N)c2)C
InChi:	InChI=1S/C19H23N3O3/c1-5-15-16(12(3)23)11(2)21-17(15)19(25)22(4)10-13-7-6-8-14(9-13)18(20)24/h6-9,21H,5,10H2,1-4H3,(H2,20,24)
Definition date:	2015-08-06
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	4-acetyl-N-(3-carbamoylbenzyl)-3-ethyl-N,5-dimethyl-1H-pyrrole-2-carboxamide

579

579
Name:	4-acetyl-3-ethyl-N-[4-fluoro-3-(morpholin-4-ylsulfonyl)phenyl]-5-methyl-1H-pyrrole-2-carboxamide
Formula:	C20 H24 F N3 O5 S
SMILES:	CCc1c(C(C)=O)c(nc1C(Nc2ccc(c(c2)S(N3CCOCC3)(=O)=O)F)=O)C
InChi:	InChI=1S/C20H24FN3O5S/c1-4-15-18(13(3)25)12(2)22-19(15)20(26)23-14-5-6-16(21)17(11-14)30(27,28)24-7-9-29-10-8-24/h5-6,11,22H,4,7-10H2,1-3H3,(H,23,26)
Definition date:	2015-08-06
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	4-acetyl-3-ethyl-N-[4-fluoro-3-(morpholin-4-ylsulfonyl)phenyl]-5-methyl-1H-pyrrole-2-carboxamide

57C

57C
Name:	4-acetyl-N-[3-(azepan-1-ylsulfonyl)phenyl]-5-methyl-3-propyl-1H-pyrrole-2-carboxamide
Formula:	C23 H31 N3 O4 S
SMILES:	c1cc(cc(c1)NC(c2c(c(C(C)=O)c(n2)C)CCC)=O)S(N3CCCCCC3)(=O)=O
InChi:	InChI=1S/C23H31N3O4S/c1-4-10-20-21(17(3)27)16(2)24-22(20)23(28)25-18-11-9-12-19(15-18)31(29,30)26-13-7-5-6-8-14-26/h9,11-12,15,24H,4-8,10,13-14H2,1-3H3,(H,25,28)
Definition date:	2015-08-06
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	4-acetyl-N-[3-(azepan-1-ylsulfonyl)phenyl]-5-methyl-3-propyl-1H-pyrrole-2-carboxamide

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