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BQR

BQR
Name:	N~2~-[7-(3,4-dimethoxyphenyl)quinoxalin-2-yl]-N-methylglycinamide
Formula:	C19 H20 N4 O3
SMILES:	N(c3nc2cc(c1cc(c(OC)cc1)OC)ccc2nc3)CC(=O)NC
InChi:	InChI=1S/C19H20N4O3/c1-20-19(24)11-22-18-10-21-14-6-4-12(8-15(14)23-18)13-5-7-16(25-2)17(9-13)26-3/h4-10H,11H2,1-3H3,(H,20,24)(H,22,23)
Definition date:	2015-06-19
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	N~2~-[7-(3,4-dimethoxyphenyl)quinoxalin-2-yl]-N-methylglycinamide

TLV

TLV
Name:	(2~{S})-2-azanyl-3-[4-[3,5-bis(chloranyl)-4-oxidanyl-phenoxy]-3,5-bis(chloranyl)phenyl]propanoic acid
Formula:	C15 H11 Cl4 N O4
SMILES:	N[CH](Cc1cc(Cl)c(Oc2cc(Cl)c(O)c(Cl)c2)c(Cl)c1)C(O)=O
InChi:	InChI=1S/C15H11Cl4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1
Definition date:	2015-12-09
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	(2~{S})-2-azanyl-3-[4-[3,5-bis(chloranyl)-4-oxidanyl-phenoxy]-3,5-bis(chloranyl)phenyl]propanoic acid

E6U

E6U
Name:	N-[(1S)-1-benzyl-2-(3-guanidinopropylamino)-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide
Formula:	C23 H26 N6 O4
SMILES:	O=C(NCCCNC(=[N@H])N)C(NC(=O)c2ccc1c(C(O)=CC(=O)N1)c2)Cc3ccccc3
InChi:	InChI=1S/C23H26N6O4/c24-23(25)27-10-4-9-26-22(33)18(11-14-5-2-1-3-6-14)29-21(32)15-7-8-17-16(12-15)19(30)13-20(31)28-17/h1-3,5-8,12-13,18H,4,9-11H2,(H,26,33)(H,29,32)(H4,24,25,27)(H2,28,30,31)/t18-/m0/s1
Definition date:	2014-11-24
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	N-{(2S)-1-[(3-carbamimidamidopropyl)amino]-1-oxo-3-phenylpropan-2-yl}-4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxamide

G51

G51
Name:	(5R,7S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:	C24 H23 F3 N4 O3
SMILES:	O=C(c1c2n(nc1)C(CC(N2)c3ccc(cc3)CC)C(F)(F)F)NCc4cc5c(cc4)OCO5
InChi:	InChI=1S/C24H23F3N4O3/c1-2-14-3-6-16(7-4-14)18-10-21(24(25,26)27)31-22(30-18)17(12-29-31)23(32)28-11-15-5-8-19-20(9-15)34-13-33-19/h3-9,12,18,21,30H,2,10-11,13H2,1H3,(H,28,32)/t18-,21+/m1/s1
Definition date:	2015-09-20
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	(5R,7S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

G59

G59
Name:	(5R,7R)-5-(4-ethylphenyl)-N-(4-fluorobenzyl)-7-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:	C23 H25 F N4 O
SMILES:	O=C(c3c1n(C(CC(N1)c2ccc(cc2)CC)C)nc3)NCc4ccc(cc4)F
InChi:	InChI=1S/C23H25FN4O/c1-3-16-4-8-18(9-5-16)21-12-15(2)28-22(27-21)20(14-26-28)23(29)25-13-17-6-10-19(24)11-7-17/h4-11,14-15,21,27H,3,12-13H2,1-2H3,(H,25,29)/t15-,21-/m1/s1
Definition date:	2015-09-20
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	(5R,7R)-5-(4-ethylphenyl)-N-(4-fluorobenzyl)-7-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

G7A

G7A
Name:	(5R,7S)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
Formula:	C16 H16 F3 N3 O2
SMILES:	O=C(O)c1cnn3c1NC(c2ccc(CC)cc2)CC3C(F)(F)F
InChi:	InChI=1S/C16H16F3N3O2/c1-2-9-3-5-10(6-4-9)12-7-13(16(17,18)19)22-14(21-12)11(8-20-22)15(23)24/h3-6,8,12-13,21H,2,7H2,1H3,(H,23,24)/t12-,13+/m1/s1
Definition date:	2015-09-20
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	(5R,7S)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid

5NQ

5NQ
Name:	3-butyl-8-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-7-ethyl-purine-2,6-dione
Formula:	C23 H32 N8 O2 S
SMILES:	CCCCN1C(=O)NC(=O)c2n(CC)c(CSc3nn4c(C)c(CCCC)c(C)nc4n3)nc12
InChi:	InChI=1S/C23H32N8O2S/c1-6-9-11-16-14(4)24-21-27-22(28-31(21)15(16)5)34-13-17-25-19-18(29(17)8-3)20(32)26-23(33)30(19)12-10-7-2/h6-13H2,1-5H3,(H,26,32,33)
Definition date:	2015-10-28
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	3-butyl-8-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-7-ethyl-purine-2,6-dione

5NV

5NV
Name:	8-[(3-azanyl-1~{H}-1,2,4-triazol-5-yl)sulfanylmethyl]-3-[(4-chlorophenyl)methyl]-7-ethyl-purine-2,6-dione
Formula:	C17 H17 Cl N8 O2 S
SMILES:	CCn1c(CSc2[nH]nc(N)n2)nc3N(Cc4ccc(Cl)cc4)C(=O)NC(=O)c13
InChi:	InChI=1S/C17H17ClN8O2S/c1-2-25-11(8-29-16-22-15(19)23-24-16)20-13-12(25)14(27)21-17(28)26(13)7-9-3-5-10(18)6-4-9/h3-6H,2,7-8H2,1H3,(H,21,27,28)(H3,19,22,23,24)
Definition date:	2015-10-28
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	8-[(3-azanyl-1~{H}-1,2,4-triazol-5-yl)sulfanylmethyl]-3-[(4-chlorophenyl)methyl]-7-ethyl-purine-2,6-dione

5NZ

5NZ
Name:	6-phenyl-5-[5-[3-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]pentyl]phenanthridin-5-ium-3,8-diamine
Formula:	C41 H43 N8
SMILES:	Nc1ccc2c3ccc(N)cc3[n+](CCCCCc4cnnn4CCNc5c6CCCCc6nc7ccccc57)c(c8ccccc8)c2c1
InChi:	InChI=1S/C41H42N8/c42-29-18-20-32-33-21-19-30(43)26-39(33)48(41(36(32)25-29)28-11-3-1-4-12-28)23-10-2-5-13-31-27-45-47-49(31)24-22-44-40-34-14-6-8-16-37(34)46-38-17-9-7-15-35(38)40/h1,3-4,6,8,11-12,14,16,18-21,25-27,43H,2,5,7,9-10,13,15,17,22-24,42H2,(H,44,46)/p+1
Definition date:	2015-10-29
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	6-phenyl-5-[5-[3-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]pentyl]phenanthridin-5-ium-3,8-diamine

5OU

5OU
Name:	3-[(4-chlorophenyl)methyl]-7-ethyl-purine-2,6-dione
Formula:	C14 H13 Cl N4 O2
SMILES:	CCn1cnc2N(Cc3ccc(Cl)cc3)C(=O)NC(=O)c12
InChi:	InChI=1S/C14H13ClN4O2/c1-2-18-8-16-12-11(18)13(20)17-14(21)19(12)7-9-3-5-10(15)6-4-9/h3-6,8H,2,7H2,1H3,(H,17,20,21)
Definition date:	2015-10-30
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	3-[(4-chlorophenyl)methyl]-7-ethyl-purine-2,6-dione

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

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

4D3

4D3
Name:	methyl (2Z)-3-cyano-3-(4-fluorophenyl)prop-2-enoate
Formula:	C11 H8 F N O2
SMILES:	COC(=O)[C@H]=C(C#N)c1ccc(cc1)F
InChi:	InChI=1S/C11H8FNO2/c1-15-11(14)6-9(7-13)8-2-4-10(12)5-3-8/h2-6H,1H3/b9-6+
Definition date:	2015-03-02
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	methyl (2Z)-3-cyano-3-(4-fluorophenyl)prop-2-enoate

4EG

4EG
Name:	methyl (2Z)-3-cyano-3-phenylprop-2-enoate
Formula:	C11 H9 N O2
SMILES:	COC(=O)[C@H]=C(C#N)c1ccccc1
InChi:	InChI=1S/C11H9NO2/c1-14-11(13)7-10(8-12)9-5-3-2-4-6-9/h2-7H,1H3/b10-7+
Definition date:	2015-03-09
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	methyl (2Z)-3-cyano-3-phenylprop-2-enoate

HHD

HHD
Name:	(3S)-3-HYDROXYHEPTANEDIOIC ACID
Formula:	C7 H12 O5
SMILES:	O=C(O)CC(O)CCCC(=O)O
InChi:	InChI=1S/C7H12O5/c8-5(4-7(11)12)2-1-3-6(9)10/h5,8H,1-4H2,(H,9,10)(H,11,12)/t5-/m0/s1
Definition date:	2014-10-22
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	(3S)-3-hydroxyheptanedioic acid

IXA

IXA
Name:	N-[(2S)-1-({4-[(diaminomethylidene)amino]butyl}amino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxamide
Formula:	C24 H28 N6 O4
SMILES:	O=C(NCCCC/N=C(N)N)C(NC(=O)c2ccc1c(C(O)=CC(=O)N1)c2)Cc3ccccc3
InChi:	InChI=1S/C24H28N6O4/c25-24(26)28-11-5-4-10-27-23(34)19(12-15-6-2-1-3-7-15)30-22(33)16-8-9-18-17(13-16)20(31)14-21(32)29-18/h1-3,6-9,13-14,19H,4-5,10-12H2,(H,27,34)(H,30,33)(H4,25,26,28)(H2,29,31,32)/t19-/m0/s1
Definition date:	2014-11-24
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	N-[(2S)-1-({4-[(diaminomethylidene)amino]butyl}amino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxamide

J1J

J1J
Name:	N-[(2S)-1-({5-[(diaminomethylidene)amino]pentyl}amino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxamide
Formula:	C25 H30 N6 O4
SMILES:	O=C(NCCCCC/N=C(N)N)C(NC(=O)c2ccc1c(C(O)=CC(=O)N1)c2)Cc3ccccc3
InChi:	InChI=1S/C25H30N6O4/c26-25(27)29-12-6-2-5-11-28-24(35)20(13-16-7-3-1-4-8-16)31-23(34)17-9-10-19-18(14-17)21(32)15-22(33)30-19/h1,3-4,7-10,14-15,20H,2,5-6,11-13H2,(H,28,35)(H,31,34)(H4,26,27,29)(H2,30,32,33)/t20-/m0/s1
Definition date:	2014-11-20
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	N-[(2S)-1-({5-[(diaminomethylidene)amino]pentyl}amino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxamide

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