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3YT

3YT
Name:	2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-{[3-(2H-1,2,3-triazol-2-yl)phenyl]amino}pyrimidine-5-carboxamide
Formula:	C19 H23 N9 O
SMILES:	O=C(N)c1cnc(nc1Nc2cccc(c2)n3nccn3)NC4CCCCC4N
InChi:	InChI=1S/C19H23N9O/c20-15-6-1-2-7-16(15)26-19-22-11-14(17(21)29)18(27-19)25-12-4-3-5-13(10-12)28-23-8-9-24-28/h3-5,8-11,15-16H,1-2,6-7,20H2,(H2,21,29)(H2,22,25,26,27)/t15-,16+/m0/s1
Definition date:	2014-12-11
Last modified:	2015-03-13
Release date:	2015-03-18
Identifier:	2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-{[3-(2H-1,2,3-triazol-2-yl)phenyl]amino}pyrimidine-5-carboxamide

3YV

3YV
Name:	3-{[(1R,2S)-2-aminocyclohexyl]amino}-5-{[3-(2H-1,2,3-triazol-2-yl)phenyl]amino}-1,2,4-triazine-6-carboxamide
Formula:	C18 H22 N10 O
SMILES:	O=C(N)c1nnc(nc1Nc2cccc(c2)n3nccn3)NC4CCCCC4N
InChi:	InChI=1S/C18H22N10O/c19-13-6-1-2-7-14(13)24-18-25-17(15(16(20)29)26-27-18)23-11-4-3-5-12(10-11)28-21-8-9-22-28/h3-5,8-10,13-14H,1-2,6-7,19H2,(H2,20,29)(H2,23,24,25,27)/t13-,14+/m0/s1
Definition date:	2014-12-11
Last modified:	2015-03-13
Release date:	2015-03-18
Identifier:	3-{[(1R,2S)-2-aminocyclohexyl]amino}-5-{[3-(2H-1,2,3-triazol-2-yl)phenyl]amino}-1,2,4-triazine-6-carboxamide

3YX

3YX
Name:	3-{[(1R,2S)-2-aminocyclohexyl]amino}-5-(1H-indol-7-ylamino)-1,2,4-triazine-6-carboxamide
Formula:	C18 H22 N8 O
SMILES:	O=C(N)c1nnc(nc1Nc2cccc3c2ncc3)NC4CCCCC4N
InChi:	InChI=1S/C18H22N8O/c19-11-5-1-2-6-12(11)23-18-24-17(15(16(20)27)25-26-18)22-13-7-3-4-10-8-9-21-14(10)13/h3-4,7-9,11-12,21H,1-2,5-6,19H2,(H2,20,27)(H2,22,23,24,26)/t11-,12+/m0/s1
Definition date:	2014-12-11
Last modified:	2015-03-13
Release date:	2015-03-18
Identifier:	3-{[(1R,2S)-2-aminocyclohexyl]amino}-5-(1H-indol-7-ylamino)-1,2,4-triazine-6-carboxamide

40D

40D
Name:	3-[2-bromanyl-4-(trifluoromethyl)phenoxy]-N-methyl-3-phenyl-propan-1-amine
Formula:	C17 H17 Br F3 N O
SMILES:	CNCCC(Oc1ccc(cc1Br)C(F)(F)F)c2ccccc2
InChi:	InChI=1S/C17H17BrF3NO/c1-22-10-9-15(12-5-3-2-4-6-12)23-16-8-7-13(11-14(16)18)17(19,20)21/h2-8,11,15,22H,9-10H2,1H3
Definition date:	2014-12-22
Last modified:	2015-03-13
Release date:	2015-03-18
Identifier:	3-[2-bromanyl-4-(trifluoromethyl)phenoxy]-N-methyl-3-phenyl-propan-1-amine

3JA

3JA
Name:	5-(1-methyl-1H-pyrazol-4-yl)-4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
Formula:	C14 H16 N6 O
SMILES:	n1cnc4c(c1N2CCOCC2)c(c3cn(nc3)C)cn4
InChi:	InChI=1S/C14H16N6O/c1-19-8-10(6-18-19)11-7-15-13-12(11)14(17-9-16-13)20-2-4-21-5-3-20/h6-9H,2-5H2,1H3,(H,15,16,17)
Definition date:	2014-08-25
Last modified:	2015-03-13
Release date:	2015-03-18
Identifier:	5-(1-methyl-1H-pyrazol-4-yl)-4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine

3JB

3JB
Name:	3-{4-[(2R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile
Formula:	C20 H17 N7 O2
SMILES:	N#Cc1cccc(c1)c5c2c(ncnc2N4CCOC(c3nc(on3)C)C4)nc5
InChi:	InChI=1S/C20H17N7O2/c1-12-25-18(26-29-12)16-10-27(5-6-28-16)20-17-15(9-22-19(17)23-11-24-20)14-4-2-3-13(7-14)8-21/h2-4,7,9,11,16H,5-6,10H2,1H3,(H,22,23,24)/t16-/m1/s1
Definition date:	2014-08-25
Last modified:	2015-03-13
Release date:	2015-03-18
Identifier:	3-{4-[(2R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile

3O8

3O8
Name:	1-amino-5,8-dihydroxy-4-({2-[(2-hydroxyethyl)amino]ethyl}amino)anthracene-9,10-dione
Formula:	C18 H19 N3 O5
SMILES:	O=C2c1c(c(NCCNCCO)ccc1N)C(=O)c3c2c(O)ccc3O
InChi:	InChI=1S/C18H19N3O5/c19-9-1-2-10(21-6-5-20-7-8-22)14-13(9)17(25)15-11(23)3-4-12(24)16(15)18(14)26/h1-4,20-24H,5-8,19H2
Definition date:	2014-09-29
Last modified:	2015-03-13
Release date:	2015-03-18
Identifier:	1-amino-5,8-dihydroxy-4-({2-[(2-hydroxyethyl)amino]ethyl}amino)anthracene-9,10-dione

3OA

3OA
Name:	1,4-dihydroxy-5,8-bis{[2-(2-hydroxyethoxy)ethyl]amino}anthracene-9,10-dione
Formula:	C22 H26 N2 O8
SMILES:	O=C2c1c(c(NCCOCCO)ccc1NCCOCCO)C(=O)c3c2c(O)ccc3O
InChi:	InChI=1S/C22H26N2O8/c25-7-11-31-9-5-23-13-1-2-14(24-6-10-32-12-8-26)18-17(13)21(29)19-15(27)3-4-16(28)20(19)22(18)30/h1-4,23-28H,5-12H2
Definition date:	2014-09-30
Last modified:	2015-03-13
Release date:	2015-03-18
Identifier:	1,4-dihydroxy-5,8-bis{[2-(2-hydroxyethoxy)ethyl]amino}anthracene-9,10-dione

3OK

3OK
Name:	1,4-bis[(2-aminoethyl)amino]-5,8-dihydroxyanthracene-9,10-dione
Formula:	C18 H20 N4 O4
SMILES:	O=C2c1c(c(NCCN)ccc1NCCN)C(=O)c3c2c(O)ccc3O
InChi:	InChI=1S/C18H20N4O4/c19-5-7-21-9-1-2-10(22-8-6-20)14-13(9)17(25)15-11(23)3-4-12(24)16(15)18(14)26/h1-4,21-24H,5-8,19-20H2
Definition date:	2014-09-30
Last modified:	2015-03-13
Release date:	2015-03-18
Identifier:	1,4-bis[(2-aminoethyl)amino]-5,8-dihydroxyanthracene-9,10-dione

3SM

3SM
Name:	2-methoxy-N-({6-[1-methyl-4-(methylamino)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-7-yl]pyridin-2-yl}methyl)acetamide
Formula:	C19 H21 N7 O2
SMILES:	O=C(NCc4nc(c3nc2nc(c1ncn(c1c2c3)C)NC)ccc4)COC
InChi:	InChI=1S/C19H21N7O2/c1-20-19-16-17(26(2)10-22-16)12-7-14(24-18(12)25-19)13-6-4-5-11(23-13)8-21-15(27)9-28-3/h4-7,10H,8-9H2,1-3H3,(H,21,27)(H2,20,24,25)
Definition date:	2014-10-17
Last modified:	2015-03-13
Release date:	2015-03-18
Identifier:	2-methoxy-N-({6-[1-methyl-4-(methylamino)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-7-yl]pyridin-2-yl}methyl)acetamide

CJP

CJP
Name:	1-[2-(2,4-dichlorophenyl)-1-(methylsulfonyl)-1H-indol-3-yl]methanamine
Formula:	C16 H14 Cl2 N2 O2 S
SMILES:	Clc3ccc(c2c(c1ccccc1n2S(=O)(=O)C)CN)c(Cl)c3
InChi:	InChI=1S/C16H14Cl2N2O2S/c1-23(21,22)20-15-5-3-2-4-11(15)13(9-19)16(20)12-7-6-10(17)8-14(12)18/h2-8H,9,19H2,1H3
Definition date:	2014-04-03
Last modified:	2015-03-13
Release date:	2015-03-18
Identifier:	1-[2-(2,4-dichlorophenyl)-1-(methylsulfonyl)-1H-indol-3-yl]methanamine

3E8

3E8
Name:	3-[1-(3-{5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl}benzyl)-6-oxo-1,6-dihydropyridazin-3-yl]benzonitrile
Formula:	C29 H28 N6 O2
SMILES:	N#Cc5cccc(C1=NN(C(=O)C=C1)Cc4cc(c3ncc(OCC2CCN(C)CC2)cn3)ccc4)c5
InChi:	InChI=1S/C29H28N6O2/c1-34-12-10-21(11-13-34)20-37-26-17-31-29(32-18-26)25-7-3-5-23(15-25)19-35-28(36)9-8-27(33-35)24-6-2-4-22(14-24)16-30/h2-9,14-15,17-18,21H,10-13,19-20H2,1H3
Definition date:	2014-08-11
Last modified:	2015-03-13
Release date:	2015-03-18
Identifier:	3-[1-(3-{5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl}benzyl)-6-oxo-1,6-dihydropyridazin-3-yl]benzonitrile

3EH

3EH
Name:	3-(diethylamino)propyl (3-{[5-(3,4-dimethoxyphenyl)-2-oxo-2H-1,3,4-thiadiazin-3(6H)-yl]methyl}phenyl)carbamate
Formula:	C26 H34 N4 O5 S
SMILES:	O=C(OCCCN(CC)CC)Nc1cccc(c1)CN3N=C(c2cc(OC)c(OC)cc2)CSC3=O
InChi:	InChI=1S/C26H34N4O5S/c1-5-29(6-2)13-8-14-35-25(31)27-21-10-7-9-19(15-21)17-30-26(32)36-18-22(28-30)20-11-12-23(33-3)24(16-20)34-4/h7,9-12,15-16H,5-6,8,13-14,17-18H2,1-4H3,(H,27,31)
Definition date:	2014-08-12
Last modified:	2015-03-13
Release date:	2015-03-18
Identifier:	3-(diethylamino)propyl (3-{[5-(3,4-dimethoxyphenyl)-2-oxo-2H-1,3,4-thiadiazin-3(6H)-yl]methyl}phenyl)carbamate

3FE

3FE
Name:	3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
Formula:	C17 H15 N5 O
SMILES:	N#Cc1cccc(c1)c3c2c(ncnc2nc3)N4CCOCC4
InChi:	InChI=1S/C17H15N5O/c18-9-12-2-1-3-13(8-12)14-10-19-16-15(14)17(21-11-20-16)22-4-6-23-7-5-22/h1-3,8,10-11H,4-7H2,(H,19,20,21)
Definition date:	2014-08-07
Last modified:	2015-03-13
Release date:	2015-03-18
Identifier:	3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile

DE2

DE2
Name:	1-deoxy-L-erythrulose
Formula:	C4 H8 O3
SMILES:	O=C(C)C(O)CO
InChi:	InChI=1S/C4H8O3/c1-3(6)4(7)2-5/h4-5,7H,2H2,1H3/t4-/m0/s1
Definition date:	2014-09-22
Last modified:	2015-03-13
Release date:	2015-03-18
Identifier:	(3S)-3,4-dihydroxybutan-2-one

2A4

2A4
Name:	(2R,4S)-N,N'-bis[3-({4-[3-(aminomethyl)phenyl]piperidin-1-yl}carbonyl)phenyl]-4-hydroxy-2-(2-hydroxypropan-2-yl)-5,5-dimethyl-1,3-dioxolane-2,4-dicarboxamide
Formula:	C48 H58 N6 O8
SMILES:	O=C(Nc3cc(C(=O)N2CCC(c1cccc(c1)CN)CC2)ccc3)C4(OC(C(O)(O4)C(=O)Nc7cc(C(=O)N6CCC(c5cccc(c5)CN)CC6)ccc7)(C)C)C(O)(C)C
InChi:	InChI=1S/C48H58N6O8/c1-45(2,59)48(44(58)52-40-16-8-14-38(28-40)42(56)54-23-19-34(20-24-54)36-12-6-10-32(26-36)30-50)61-46(3,4)47(60,62-48)43(57)51-39-15-7-13-37(27-39)41(55)53-21-17-33(18-22-53)35-11-5-9-31(25-35)29-49/h5-16,25-28,33-34,59-60H,17-24,29-30,49-50H2,1-4H3,(H,51,57)(H,52,58)/t47-,48+/m1/s1
Definition date:	2013-09-16
Last modified:	2015-03-13
Release date:	2015-03-18
Identifier:	(2R,4S)-N,N'-bis[3-({4-[3-(aminomethyl)phenyl]piperidin-1-yl}carbonyl)phenyl]-4-hydroxy-2-(2-hydroxypropan-2-yl)-5,5-dimethyl-1,3-dioxolane-2,4-dicarboxamide

2AJ

2AJ
Name:	[(1,1,3,3-tetramethyldisiloxane-1,3-diyl)di-1-benzofuran-3,5-diyl]bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone)
Formula:	C46 H54 N4 O5 Si2
SMILES:	O=C(N2CCC(c1cccc(c1)CN)CC2)c3ccc4occ(c4c3)[Si](O[Si](c5c6cc(ccc6oc5)C(=O)N8CCC(c7cccc(c7)CN)CC8)(C)C)(C)C
InChi:	InChI=1S/C46H54N4O5Si2/c1-56(2,43-29-53-41-13-11-37(25-39(41)43)45(51)49-19-15-33(16-20-49)35-9-5-7-31(23-35)27-47)55-57(3,4)44-30-54-42-14-12-38(26-40(42)44)46(52)50-21-17-34(18-22-50)36-10-6-8-32(24-36)28-48/h5-14,23-26,29-30,33-34H,15-22,27-28,47-48H2,1-4H3
Definition date:	2013-09-16
Last modified:	2015-03-13
Release date:	2015-03-18
Identifier:	[(1,1,3,3-tetramethyldisiloxane-1,3-diyl)di-1-benzofuran-3,5-diyl]bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone)

2AV

2AV
Name:	[(1,1,3,3-tetramethyldisiloxane-1,3-diyl)di-1-benzothiene-4,2-diyl]bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone)
Formula:	C46 H54 N4 O3 S2 Si2
SMILES:	O=C(N2CCC(c1cccc(c1)CN)CC2)c4sc3cccc(c3c4)[Si](O[Si](c5cccc6sc(cc56)C(=O)N8CCC(c7cccc(c7)CN)CC8)(C)C)(C)C
InChi:	InChI=1S/C46H54N4O3S2Si2/c1-56(2,43-15-7-13-39-37(43)27-41(54-39)45(51)49-21-17-33(18-22-49)35-11-5-9-31(25-35)29-47)53-57(3,4)44-16-8-14-40-38(44)28-42(55-40)46(52)50-23-19-34(20-24-50)36-12-6-10-32(26-36)30-48/h5-16,25-28,33-34H,17-24,29-30,47-48H2,1-4H3
Definition date:	2013-09-16
Last modified:	2015-03-13
Release date:	2015-03-18
Identifier:	[(1,1,3,3-tetramethyldisiloxane-1,3-diyl)di-1-benzothiene-4,2-diyl]bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone)

4B5

4B5
Name:	N-{(2R,4S,5S)-2-benzyl-5-[(tert-butoxycarbonyl)amino]-4-hydroxy-6-phenylhexanoyl}-L-leucyl-L-phenylalaninamide
Formula:	C39 H52 N4 O6
SMILES:	O=C(N)C(NC(=O)C(NC(=O)C(Cc1ccccc1)CC(O)C(NC(=O)OC(C)(C)C)Cc2ccccc2)CC(C)C)Cc3ccccc3
InChi:	InChI=1S/C39H52N4O6/c1-26(2)21-33(37(47)41-32(35(40)45)24-29-19-13-8-14-20-29)42-36(46)30(22-27-15-9-6-10-16-27)25-34(44)31(23-28-17-11-7-12-18-28)43-38(48)49-39(3,4)5/h6-20,26,30-34,44H,21-25H2,1-5H3,(H2,40,45)(H,41,47)(H,42,46)(H,43,48)/t30-,31+,32+,33+,34+/m1/s1
Definition date:	2015-02-24
Last modified:	2015-03-13
Release date:	2015-03-18
Identifier:	N-{(2R,4S,5S)-2-benzyl-5-[(tert-butoxycarbonyl)amino]-4-hydroxy-6-phenylhexanoyl}-L-leucyl-L-phenylalaninamide

IL5

IL5
Name:	3-oxo-2,3-dihydro-1,2-benzothiazole-6-sulfonamide 1,1-dioxide
Formula:	C7 H6 N2 O5 S2
SMILES:	O=S(=O)(c1ccc2c(c1)S(=O)(=O)NC2=O)N
InChi:	InChI=1S/C7H6N2O5S2/c8-15(11,12)4-1-2-5-6(3-4)16(13,14)9-7(5)10/h1-3H,(H,9,10)(H2,8,11,12)
Definition date:	2014-12-22
Last modified:	2015-03-13
Release date:	2015-03-18
Identifier:	3-oxo-2,3-dihydro-1,2-benzothiazole-6-sulfonamide 1,1-dioxide

ZNN

ZNN
Name:	N-(4-aminobutyl)-2-azidoacetamide
Formula:	C6 H13 N5 O
SMILES:	[N-]=[N+]=NCC(=O)NCCCCN
InChi:	InChI=1S/C6H13N5O/c7-3-1-2-4-9-6(12)5-10-11-8/h1-5,7H2,(H,9,12)
Definition date:	2013-10-09
Last modified:	2015-03-06
Release date:	2015-03-11
Identifier:	N-(4-aminobutyl)-2-azidoacetamide

7FH

7FH
Name:	1-hydroxy-5-(trifluoromethyl)pyridine-2(1H)-thione
Formula:	C6 H4 F3 N O S
SMILES:	S=C1C=CC(=CN1O)C(F)(F)F
InChi:	InChI=1S/C6H4F3NOS/c7-6(8,9)4-1-2-5(12)10(11)3-4/h1-3,11H
Definition date:	2014-04-29
Last modified:	2015-03-06
Release date:	2015-03-11
Identifier:	1-hydroxy-5-(trifluoromethyl)pyridine-2(1H)-thione

M3T

M3T
Name:	3-methylbenzenethiol
Formula:	C7 H8 S
SMILES:	Sc1cc(ccc1)C
InChi:	InChI=1S/C7H8S/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3
Definition date:	2014-05-05
Last modified:	2015-03-06
Release date:	2015-03-11
Identifier:	3-methylbenzenethiol

2YU

2YU
Name:	1-hydroxy-4-methylpyridine-2(1H)-thione
Formula:	C6 H7 N O S
SMILES:	S=C1C=C(C=CN1O)C
InChi:	InChI=1S/C6H7NOS/c1-5-2-3-7(8)6(9)4-5/h2-4,8H,1H3
Definition date:	2014-04-29
Last modified:	2015-03-06
Release date:	2015-03-11
Identifier:	1-hydroxy-4-methylpyridine-2(1H)-thione

7MH

7MH
Name:	1-hydroxy-4,6-dimethylpyridine-2(1H)-thione
Formula:	C7 H9 N O S
SMILES:	S=C1C=C(C=C(N1O)C)C
InChi:	InChI=1S/C7H9NOS/c1-5-3-6(2)8(9)7(10)4-5/h3-4,9H,1-2H3
Definition date:	2014-04-29
Last modified:	2015-03-06
Release date:	2015-03-11
Identifier:	1-hydroxy-4,6-dimethylpyridine-2(1H)-thione

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