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18K

18K
Name:	N'-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N,N-dimethylbenzene-1,4-diamine
Formula:	C16 H18 N6 S
SMILES:	n2c(c1sc(nc1C)N)ccnc2Nc3ccc(N(C)C)cc3
InChi:	InChI=1S/C16H18N6S/c1-10-14(23-15(17)19-10)13-8-9-18-16(21-13)20-11-4-6-12(7-5-11)22(2)3/h4-9H,1-3H3,(H2,17,19)(H,18,20,21)
Definition date:	2011-07-15
Last modified:	2012-07-27
Identifier:	N'-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N,N-dimethylbenzene-1,4-diamine

4SH

4SH
Name:	N-benzyl-2-[(morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Formula:	C22 H27 N3 O3 S
SMILES:	O=C(c1c3c(sc1NC(=O)CN2CCOCC2)CCCC3)NCc4ccccc4
InChi:	InChI=1S/C22H27N3O3S/c26-19(15-25-10-12-28-13-11-25)24-22-20(17-8-4-5-9-18(17)29-22)21(27)23-14-16-6-2-1-3-7-16/h1-3,6-7H,4-5,8-15H2,(H,23,27)(H,24,26)
Definition date:	2011-08-22
Last modified:	2012-07-27
Identifier:	N-benzyl-2-[(morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

QAB

QAB
Name:	2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
Formula:	C9 H11 N O2 S
SMILES:	O=C(O)c1c2c(sc1N)CCCC2
InChi:	InChI=1S/C9H11NO2S/c10-8-7(9(11)12)5-3-1-2-4-6(5)13-8/h1-4,10H2,(H,11,12)
Definition date:	2011-08-22
Last modified:	2012-07-27
Identifier:	2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

QMP

QMP
Name:	cyclohexyl methylphosphonate
Formula:	C7 H15 O3 P
SMILES:	O=P(O)(OC1CCCCC1)C
InChi:	InChI=1S/C7H15O3P/c1-11(8,9)10-7-5-3-2-4-6-7/h7H,2-6H2,1H3,(H,8,9)
Definition date:	2011-11-23
Last modified:	2012-07-27
Identifier:	cyclohexyl hydrogen (R)-methylphosphonate

2LE

2LE
Name:	(2R,5S)-5-pentyltetrahydrofuran-2-ol
Formula:	C9 H18 O2
SMILES:	OC1OC(CCCCC)CC1
InChi:	InChI=1S/C9H18O2/c1-2-3-4-5-8-6-7-9(10)11-8/h8-10H,2-7H2,1H3/t8-,9+/m0/s1
Definition date:	2011-08-01
Last modified:	2012-07-27
Identifier:	(2R,5S)-5-pentyltetrahydrofuran-2-ol

19K

19K
Name:	N~4~-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N~1~,N~1~-dimethyl-2-nitrobenzene-1,4-diamine
Formula:	C17 H18 N6 O2 S
SMILES:	[O-][N+](=O)c1c(N(C)C)ccc(c1)Nc3nc(c2sc(nc2C)C)ccn3
InChi:	InChI=1S/C17H18N6O2S/c1-10-16(26-11(2)19-10)13-7-8-18-17(21-13)20-12-5-6-14(22(3)4)15(9-12)23(24)25/h5-9H,1-4H3,(H,18,20,21)
Definition date:	2011-08-16
Last modified:	2012-07-27
Identifier:	N~4~-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N~1~,N~1~-dimethyl-2-nitrobenzene-1,4-diamine

0PF

0PF
Name:	1-ethyl-8-(4-ethylphenyl)-5-methyl-1,5-dihydropyrazolo[4,3-c][2,1]benzothiazine 4,4-dioxide
Formula:	C20 H21 N3 O2 S
SMILES:	O=S2(=O)c1cnn(c1c4c(N2C)ccc(c3ccc(cc3)CC)c4)CC
InChi:	InChI=1S/C20H21N3O2S/c1-4-14-6-8-15(9-7-14)16-10-11-18-17(12-16)20-19(13-21-23(20)5-2)26(24,25)22(18)3/h6-13H,4-5H2,1-3H3
Definition date:	2012-04-05
Last modified:	2012-07-20
Identifier:	1-ethyl-8-(4-ethylphenyl)-5-methyl-1,5-dihydropyrazolo[4,3-c][2,1]benzothiazine 4,4-dioxide

R31

R31
Name:	(2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-{4-[2-(3-methoxypropoxy)phenyl]-3-oxopiperazin-1-yl}-2-(propan-2-yl)hexanamide
Formula:	C28 H47 N5 O6
SMILES:	O=C(N)C(C)(C)CNC(=O)C(C(C)C)CC(O)C(N)CN2CC(=O)N(c1ccccc1OCCCOC)CC2
InChi:	InChI=1S/C28H47N5O6/c1-19(2)20(26(36)31-18-28(3,4)27(30)37)15-23(34)21(29)16-32-11-12-33(25(35)17-32)22-9-6-7-10-24(22)39-14-8-13-38-5/h6-7,9-10,19-21,23,34H,8,11-18,29H2,1-5H3,(H2,30,37)(H,31,36)/t20-,21-,23-/m0/s1
Definition date:	2012-05-30
Last modified:	2012-07-20
Identifier:	(2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-{4-[2-(3-methoxypropoxy)phenyl]-3-oxopiperazin-1-yl}-2-(propan-2-yl)hexanamide (non-preferred name)

R32

R32
Name:	(2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-(propan-2-yl)hexanamide
Formula:	C26 H42 Cl N5 O4
SMILES:	O=C(N)C(C)(C)CNC(=O)C(C(C)C)CC(O)C(N)CN1C(CN(C(=O)C1)c2ccccc2Cl)(C)C
InChi:	InChI=1S/C26H42ClN5O4/c1-16(2)17(23(35)30-14-25(3,4)24(29)36)11-21(33)19(28)12-31-13-22(34)32(15-26(31,5)6)20-10-8-7-9-18(20)27/h7-10,16-17,19,21,33H,11-15,28H2,1-6H3,(H2,29,36)(H,30,35)/t17-,19-,21-/m0/s1
Definition date:	2012-05-30
Last modified:	2012-07-20
Identifier:	(2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-(propan-2-yl)hexanamide (non-preferred name)

D1F

D1F
Name:	1-(beta-D-glucopyranosyl)-5-(hept-1-yn-1-yl)pyrimidine-2,4(1H,3H)-dione
Formula:	C17 H24 N2 O7
SMILES:	O=C1NC(=O)N(C=C1C#CCCCCC)C2OC(C(O)C(O)C2O)CO
InChi:	InChI=1S/C17H24N2O7/c1-2-3-4-5-6-7-10-8-19(17(25)18-15(10)24)16-14(23)13(22)12(21)11(9-20)26-16/h8,11-14,16,20-23H,2-5,9H2,1H3,(H,18,24,25)/t11-,12-,13+,14-,16-/m1/s1
Definition date:	2012-04-10
Last modified:	2012-07-20
Identifier:	1-(beta-D-glucopyranosyl)-5-(hept-1-yn-1-yl)pyrimidine-2,4(1H,3H)-dione

D1I

D1I
Name:	3-(beta-D-glucopyranosyl)-6-pentylfuro[2,3-d]pyrimidin-2(3H)-one
Formula:	C17 H24 N2 O7
SMILES:	O=C1N=C3OC(=CC3=CN1C2OC(C(O)C(O)C2O)CO)CCCCC
InChi:	InChI=1S/C17H24N2O7/c1-2-3-4-5-10-6-9-7-19(17(24)18-15(9)25-10)16-14(23)13(22)12(21)11(8-20)26-16/h6-7,11-14,16,20-23H,2-5,8H2,1H3/t11-,12-,13+,14-,16-/m1/s1
Definition date:	2012-04-10
Last modified:	2012-07-20
Identifier:	3-(beta-D-glucopyranosyl)-6-pentylfuro[2,3-d]pyrimidin-2(3H)-one

0F3

0F3
Name:	4-(sulfamoylamino)benzenesulfonamide
Formula:	C6 H9 N3 O4 S2
SMILES:	O=S(=O)(N)c1ccc(NS(=O)(=O)N)cc1
InChi:	InChI=1S/C6H9N3O4S2/c7-14(10,11)6-3-1-5(2-4-6)9-15(8,12)13/h1-4,9H,(H2,7,10,11)(H2,8,12,13)
Definition date:	2012-01-03
Last modified:	2012-07-20
Identifier:	4-(sulfamoylamino)benzenesulfonamide

D1J

D1J
Name:	1-(beta-D-glucopyranosyl)-5-(pent-1-yn-1-yl)pyrimidine-2,4(1H,3H)-dione
Formula:	C15 H20 N2 O7
SMILES:	O=C1NC(=O)N(C=C1C#CCCC)C2OC(C(O)C(O)C2O)CO
InChi:	InChI=1S/C15H20N2O7/c1-2-3-4-5-8-6-17(15(23)16-13(8)22)14-12(21)11(20)10(19)9(7-18)24-14/h6,9-12,14,18-21H,2-3,7H2,1H3,(H,16,22,23)/t9-,10-,11+,12-,14-/m1/s1
Definition date:	2012-04-10
Last modified:	2012-07-20
Identifier:	1-(beta-D-glucopyranosyl)-5-(pent-1-yn-1-yl)pyrimidine-2,4(1H,3H)-dione

D1K

D1K
Name:	3-(beta-D-glucopyranosyl)-6-propylfuro[2,3-d]pyrimidin-2(3H)-one
Formula:	C15 H20 N2 O7
SMILES:	O=C1N=C3OC(=CC3=CN1C2OC(C(O)C(O)C2O)CO)CCC
InChi:	InChI=1S/C15H20N2O7/c1-2-3-8-4-7-5-17(15(22)16-13(7)23-8)14-12(21)11(20)10(19)9(6-18)24-14/h4-5,9-12,14,18-21H,2-3,6H2,1H3/t9-,10-,11+,12-,14-/m1/s1
Definition date:	2012-04-12
Last modified:	2012-07-20
Identifier:	3-(beta-D-glucopyranosyl)-6-propylfuro[2,3-d]pyrimidin-2(3H)-one

0D8

0D8
Name:	3-aminopropan-1-ol
Formula:	C3 H9 N O
SMILES:	OCCCN
InChi:	InChI=1S/C3H9NO/c4-2-1-3-5/h5H,1-4H2
Definition date:	2008-12-10
Last modified:	2012-07-19
Identifier:	3-aminopropan-1-ol

0EZ

0EZ
Name:	tert-butyl [(1S,2S)-1-benzyl-2-hydroxy-3-{[(8S,11R)-8-[(1R)-1-methylpropyl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino}propyl]carbamate
Formula:	C33 H48 N4 O6
SMILES:	O=C(OC(C)(C)C)NC(Cc1ccccc1)C(O)CNC3C(=O)NC(C(=O)NCCCOc2ccc(cc2)C3)C(C)CC
InChi:	InChI=1S/C33H48N4O6/c1-6-22(2)29-31(40)34-17-10-18-42-25-15-13-24(14-16-25)20-27(30(39)37-29)35-21-28(38)26(19-23-11-8-7-9-12-23)36-32(41)43-33(3,4)5/h7-9,11-16,22,26-29,35,38H,6,10,17-21H2,1-5H3,(H,34,40)(H,36,41)(H,37,39)/t22-,26-,27-,28+,29-/m0/s1
Definition date:	2008-09-14
Last modified:	2012-07-19
Identifier:	tert-butyl [(2S,3R)-4-{[(8S,11S)-8-[(2S)-butan-2-yl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate

VHA

VHA
Name:	22-methyl-13,18-dioxa-7-thia-3,5-diazatetracyclo[17.3.1.1~2,6~.1~8,12~]pentacosa-1(23),2(25),3,5,8(24),9,11,19,21-nonaen-4-amine
Formula:	C21 H21 N3 O2 S
SMILES:	n1c2c4c(ccc(OCCCCOc3cccc(Sc(nc1N)c2)c3)c4)C
InChi:	InChI=1S/C21H21N3O2S/c1-14-7-8-16-12-18(14)19-13-20(24-21(22)23-19)27-17-6-4-5-15(11-17)25-9-2-3-10-26-16/h4-8,11-13H,2-3,9-10H2,1H3,(H2,22,23,24)
Definition date:	2011-09-07
Last modified:	2012-07-13
Identifier:	22-methyl-13,18-dioxa-7-thia-3,5-diazatetracyclo[17.3.1.1~2,6~.1~8,12~]pentacosa-1(23),2(25),3,5,8(24),9,11,19,21-nonaen-4-amine

VHC

VHC
Name:	4-amino-20,22-dimethyl-13-oxa-7-thia-3,5,17-triazatetracyclo[17.3.1.1~2,6~.1~8,12~]pentacosa-1(23),2(25),3,5,8(24),9,11,19,21-nonaen-18-one
Formula:	C22 H22 N4 O2 S
SMILES:	O=C2NCCCOc4cccc(Sc3nc(nc(c1c(cc(c2c1)C)C)c3)N)c4
InChi:	InChI=1S/C22H22N4O2S/c1-13-9-14(2)18-11-17(13)19-12-20(26-22(23)25-19)29-16-6-3-5-15(10-16)28-8-4-7-24-21(18)27/h3,5-6,9-12H,4,7-8H2,1-2H3,(H,24,27)(H2,23,25,26)
Definition date:	2011-09-07
Last modified:	2012-07-13
Identifier:	4-amino-20,22-dimethyl-13-oxa-7-thia-3,5,17-triazatetracyclo[17.3.1.1~2,6~.1~8,12~]pentacosa-1(23),2(25),3,5,8(24),9,11,19,21-nonaen-18-one

0K6

0K6
Name:	7-cyclopentyl-2-({1-methyl-5-[(4-methylpiperazin-1-yl)carbonyl]-1H-pyrrol-3-yl}amino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
Formula:	C23 H30 N8 O2
SMILES:	O=C(N1CCN(C)CC1)c5cc(Nc3nc2n(c(C(=O)N)cc2cn3)C4CCCC4)cn5C
InChi:	InChI=1S/C23H30N8O2/c1-28-7-9-30(10-8-28)22(33)19-12-16(14-29(19)2)26-23-25-13-15-11-18(20(24)32)31(21(15)27-23)17-5-3-4-6-17/h11-14,17H,3-10H2,1-2H3,(H2,24,32)(H,25,26,27)
Definition date:	2012-01-30
Last modified:	2012-07-13
Identifier:	7-cyclopentyl-2-({1-methyl-5-[(4-methylpiperazin-1-yl)carbonyl]-1H-pyrrol-3-yl}amino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide

0O4

0O4
Name:	4-(isoquinolin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide
Formula:	C22 H23 N3 O2
SMILES:	O=C(NCCN1CCOCC1)c4ccc(c3nccc2c3cccc2)cc4
InChi:	InChI=1S/C22H23N3O2/c26-22(24-11-12-25-13-15-27-16-14-25)19-7-5-18(6-8-19)21-20-4-2-1-3-17(20)9-10-23-21/h1-10H,11-16H2,(H,24,26)
Definition date:	2012-03-29
Last modified:	2012-07-13
Identifier:	4-(isoquinolin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide

0TQ

0TQ
Name:	(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[({(3Z)-3-[1-(methylamino)ethylidene]-2-oxo-2,3-dihydro-1H-indol-5-yl}sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate
Formula:	C32 H42 N4 O8 S
SMILES:	O=C2C(=C(NC)C)/c1cc(ccc1N2)S(=O)(=O)N(CC(C)C)CC(O)C(NC(=O)OC3COC4OCCC34)Cc5ccccc5
InChi:	InChI=1S/C32H42N4O8S/c1-19(2)16-36(45(40,41)22-10-11-25-24(15-22)29(20(3)33-4)30(38)34-25)17-27(37)26(14-21-8-6-5-7-9-21)35-32(39)44-28-18-43-31-23(28)12-13-42-31/h5-11,15,19,23,26-28,31,33,37H,12-14,16-18H2,1-4H3,(H,34,38)(H,35,39)/b29-20-/t23-,26-,27+,28-,31+/m0/s1
Definition date:	2012-06-08
Last modified:	2012-07-13
Identifier:	(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[({(3Z)-3-[1-(methylamino)ethylidene]-2-oxo-2,3-dihydro-1H-indol-5-yl}sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate

0TT

0TT
Name:	1-[(2R,4S,5R)-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-5-[[(5R)-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-5-methyl-2,4-bis(oxidanylidene)-1,3-diazinan-5-yl]methyl]pyrimidine-2,4-dione
Formula:	C20 H28 N4 O10
SMILES:	O=C1N(C=C(C(=O)N1)CC2(C(=O)NC(=O)N(C2)C3OC(C(O)C3)CO)C)C4OC(CO)C(O)C4
InChi:	InChI=1S/C20H28N4O10/c1-20(8-24(19(32)22-17(20)30)15-3-11(28)13(7-26)34-15)4-9-5-23(18(31)21-16(9)29)14-2-10(27)12(6-25)33-14/h5,10-15,25-28H,2-4,6-8H2,1H3,(H,21,29,31)(H,22,30,32)/t10-,11-,12+,13+,14+,15+,20+/m0/s1
Definition date:	2012-06-10
Last modified:	2012-07-13
Identifier:	1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-({(5R)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-2,4-dioxohexahydropyrimidin-5-yl}methyl)pyrimidine-2,4(1H,3H)-dione (non-preferred name)

0TZ

0TZ
Name:	3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridin-2-amine
Formula:	C14 H13 N9
SMILES:	n2c1ccccn1c(c2Nc3ccnn3)c4nc(nc(n4)N)C
InChi:	InChI=1S/C14H13N9/c1-8-17-12(21-14(15)18-8)11-13(19-9-5-6-16-22-9)20-10-4-2-3-7-23(10)11/h2-7H,1H3,(H2,16,19,22)(H2,15,17,18,21)
Definition date:	2012-06-12
Last modified:	2012-07-13
Identifier:	3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridin-2-amine

0U8

0U8
Name:	(1R,4R,5S,6S,7R,10R,11S,12S)-1,7-bis(hydroxymethyl)-2,8,13,14-tetraoxatricyclo[8.2.1.1~4,7~]tetradecane-5,6,11,12-tetrol
Formula:	C12 H20 O10
SMILES:	O1CC3OC(OCC2OC1(CO)C(O)C2O)(CO)C(O)C3O
InChi:	InChI=1S/C12H20O10/c13-3-11-10(18)8(16)6(22-11)2-20-12(4-14)9(17)7(15)5(21-12)1-19-11/h5-10,13-18H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12-/m1/s1
Definition date:	2012-06-15
Last modified:	2012-07-13
Identifier:	(1R,4R,5S,6S,7R,10R,11S,12S)-1,7-bis(hydroxymethyl)-2,8,13,14-tetraoxatricyclo[8.2.1.1~4,7~]tetradecane-5,6,11,12-tetrol

0LC

0LC
Name:	(1R,2R)-N-(1-cyanocyclopropyl)-2-[(8-fluoro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]cyclohexanecarboxamide
Formula:	C23 H25 F N4 O2
SMILES:	N#CC5(NC(=O)C4CCCCC4C(=O)N2Cc1c3c(nc1CC2)ccc(F)c3)CC5
InChi:	InChI=1S/C23H25FN4O2/c24-14-5-6-19-17(11-14)18-12-28(10-7-20(18)26-19)22(30)16-4-2-1-3-15(16)21(29)27-23(13-25)8-9-23/h5-6,11,15-16,26H,1-4,7-10,12H2,(H,27,29)/t15-,16-/m1/s1
Definition date:	2012-02-13
Last modified:	2012-07-06
Identifier:	(1R,2R)-N-(1-cyanocyclopropyl)-2-[(8-fluoro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]cyclohexanecarboxamide

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224931

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