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7DU

7DU
Name:	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]amino]propanoyl]amino]-5-carbamimidamido-~{N}-[(2~{S})-1-[[4-[(~{E})-[4-(hydroxymethyl)phenyl]diazenyl]phenyl]methylamino]-1-oxidanylidene-propan-2-yl]pentanamide
Formula:	C29 H42 N10 O6
SMILES:	C[CH](NC(=O)[CH](CCCNC(N)=N)NC(=O)[CH](C)NC(=O)[CH](N)CO)C(=O)NCc1ccc(cc1)N=Nc2ccc(CO)cc2
InChi:	InChI=1S/C29H42N10O6/c1-17(25(42)34-14-19-5-9-21(10-6-19)38-39-22-11-7-20(15-40)8-12-22)36-28(45)24(4-3-13-33-29(31)32)37-26(43)18(2)35-27(44)23(30)16-41/h5-12,17-18,23-24,40-41H,3-4,13-16,30H2,1-2H3,(H,34,42)(H,35,44)(H,36,45)(H,37,43)(H4,31,32,33)/b39-38+/t17-,18-,23-,24-/m0/s1
Definition date:	2016-10-12
Last modified:	2017-06-23
Release date:	2017-06-28
Identifier:	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]amino]propanoyl]amino]-5-carbamimidamido-~{N}-[(2~{S})-1-[[4-[(~{E})-[4-(hydroxymethyl)phenyl]diazenyl]phenyl]methylamino]-1-oxidanylidene-propan-2-yl]pentanamide

7MB

7MB
Name:	Agelastatin A
Formula:	C12 H13 Br N4 O3
SMILES:	CN1C(=O)N[CH]2[CH]3NC(=O)c4ccc(Br)n4[CH]3C[C]12O
InChi:	InChI=1S/C12H13BrN4O3/c1-16-11(19)15-9-8-6(4-12(9,16)20)17-5(10(18)14-8)2-3-7(17)13/h2-3,6,8-9,20H,4H2,1H3,(H,14,18)(H,15,19)/t6-,8-,9+,12+/m1/s1
Definition date:	2016-11-21
Last modified:	2017-06-23
Release date:	2017-06-28

7T7

7T7
Name:	N-[4-({[(3S)-oxolan-3-yl]methyl}carbamoyl)phenyl]-1,3-dihydro-2H-isoindole-2-carboxamide
Formula:	C21 H23 N3 O3
SMILES:	N(C(c1ccc(cc1)NC(N2Cc3ccccc3C2)=O)=O)CC4CCOC4
InChi:	InChI=1S/C21H23N3O3/c25-20(22-11-15-9-10-27-14-15)16-5-7-19(8-6-16)23-21(26)24-12-17-3-1-2-4-18(17)13-24/h1-8,15H,9-14H2,(H,22,25)(H,23,26)/t15-/m0/s1
Definition date:	2016-12-05
Last modified:	2017-06-23
Release date:	2017-06-28
Identifier:	N-[4-({[(3S)-oxolan-3-yl]methyl}carbamoyl)phenyl]-1,3-dihydro-2H-isoindole-2-carboxamide

7TA

7TA
Name:	N-{4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl}-2H-pyrrolo[3,4-c]pyridine-2-carboxamide
Formula:	C23 H26 N4 O2
SMILES:	N(C(n2cc1c(ccnc1)c2)=O)c4ccc(C3CCN(CC3)C(=O)C(C)C)cc4
InChi:	InChI=1S/C23H26N4O2/c1-16(2)22(28)26-11-8-18(9-12-26)17-3-5-21(6-4-17)25-23(29)27-14-19-7-10-24-13-20(19)15-27/h3-7,10,13-16,18H,8-9,11-12H2,1-2H3,(H,25,29)
Definition date:	2016-12-05
Last modified:	2017-06-23
Release date:	2017-06-28
Identifier:	N-{4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl}-2H-pyrrolo[3,4-c]pyridine-2-carboxamide

7XS

7XS
Name:	4-[3-(4-methoxyphenoxy)azetidin-1-yl]-1-methyl-3-(2-methylpropyl)-1H-pyrazolo[3,4-d]pyrimidine
Formula:	C20 H25 N5 O2
SMILES:	N2(CC(Oc1ccc(OC)cc1)C2)c4ncnc3c4c(CC(C)C)nn3C
InChi:	InChI=1S/C20H25N5O2/c1-13(2)9-17-18-19(24(3)23-17)21-12-22-20(18)25-10-16(11-25)27-15-7-5-14(26-4)6-8-15/h5-8,12-13,16H,9-11H2,1-4H3
Definition date:	2016-12-13
Last modified:	2017-06-23
Release date:	2017-06-28
Identifier:	4-[3-(4-methoxyphenoxy)azetidin-1-yl]-1-methyl-3-(2-methylpropyl)-1H-pyrazolo[3,4-d]pyrimidine

7XV

7XV
Name:	5-[2-(2-methoxyphenyl)ethoxy]-3-(2-methylpropyl)[1,2,4]triazolo[4,3-a]pyrazine
Formula:	C18 H22 N4 O2
SMILES:	n12c(cncc1nnc2CC(C)C)OCCc3ccccc3OC
InChi:	InChI=1S/C18H22N4O2/c1-13(2)10-16-20-21-17-11-19-12-18(22(16)17)24-9-8-14-6-4-5-7-15(14)23-3/h4-7,11-13H,8-10H2,1-3H3
Definition date:	2016-12-13
Last modified:	2017-06-23
Release date:	2017-06-28
Identifier:	5-[2-(2-methoxyphenyl)ethoxy]-3-(2-methylpropyl)[1,2,4]triazolo[4,3-a]pyrazine

7Y1

7Y1
Name:	3-[5-(4-ethylphenyl)-1-methyl-1H-pyrazol-4-yl]-5-propoxy[1,2,4]triazolo[4,3-a]pyrazine
Formula:	C20 H22 N6 O
SMILES:	n12c(nnc1cncc2OCCC)c3cnn(C)c3c4ccc(cc4)CC
InChi:	InChI=1S/C20H22N6O/c1-4-10-27-18-13-21-12-17-23-24-20(26(17)18)16-11-22-25(3)19(16)15-8-6-14(5-2)7-9-15/h6-9,11-13H,4-5,10H2,1-3H3
Definition date:	2016-12-13
Last modified:	2017-06-23
Release date:	2017-06-28
Identifier:	3-[5-(4-ethylphenyl)-1-methyl-1H-pyrazol-4-yl]-5-propoxy[1,2,4]triazolo[4,3-a]pyrazine

7Y4

7Y4
Name:	(3R)-1-{3-[5-(4-ethylphenyl)-1-methyl-1H-pyrazol-4-yl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-N,N-dimethylpyrrolidin-3-amine
Formula:	C24 H30 N8
SMILES:	c1c(ccc(c1)c2c(cnn2C)c3c4c(n(C)n3)ncnc4N5CCC(C5)N(C)C)CC
InChi:	InChI=1S/C24H30N8/c1-6-16-7-9-17(10-8-16)22-19(13-27-30(22)4)21-20-23(31(5)28-21)25-15-26-24(20)32-12-11-18(14-32)29(2)3/h7-10,13,15,18H,6,11-12,14H2,1-5H3/t18-/m1/s1
Definition date:	2016-12-13
Last modified:	2017-06-23
Release date:	2017-06-28
Identifier:	(3R)-1-{3-[5-(4-ethylphenyl)-1-methyl-1H-pyrazol-4-yl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-N,N-dimethylpyrrolidin-3-amine

7ZC

7ZC
Name:	1-(5-methoxy-1H-indol-3-yl)-N,N-dimethyl-methanamine
Formula:	C12 H16 N2 O
SMILES:	COc1ccc2[nH]cc(CN(C)C)c2c1
InChi:	InChI=1S/C12H16N2O/c1-14(2)8-9-7-13-12-5-4-10(15-3)6-11(9)12/h4-7,13H,8H2,1-3H3
Definition date:	2017-02-23
Last modified:	2017-06-23
Release date:	2017-06-28
Identifier:	1-(5-methoxy-1~{H}-indol-3-yl)-~{N},~{N}-dimethyl-methanamine

87S

87S
Name:	5-[2-(4-chlorophenoxy)phenyl]-2-methyl-1H-pyrrole-3-carboxamide
Formula:	C18 H15 Cl N2 O2
SMILES:	c2c(c(c1cc(C(N)=O)c(n1)C)ccc2)Oc3ccc(cc3)Cl
InChi:	InChI=1S/C18H15ClN2O2/c1-11-15(18(20)22)10-16(21-11)14-4-2-3-5-17(14)23-13-8-6-12(19)7-9-13/h2-10,21H,1H3,(H2,20,22)
Definition date:	2017-01-11
Last modified:	2017-06-23
Release date:	2017-06-28
Identifier:	5-[2-(4-chlorophenoxy)phenyl]-2-methyl-1H-pyrrole-3-carboxamide

89J

89J
Name:	2-methyl-5-(methylamino)-6-phenylpyridazin-3(2H)-one
Formula:	C12 H13 N3 O
SMILES:	c1ccccc1C=2C(=CC(N(C)N=2)=O)NC
InChi:	InChI=1S/C12H13N3O/c1-13-10-8-11(16)15(2)14-12(10)9-6-4-3-5-7-9/h3-8,13H,1-2H3
Definition date:	2017-01-12
Last modified:	2017-06-23
Release date:	2017-06-28
Identifier:	2-methyl-5-(methylamino)-6-phenylpyridazin-3(2H)-one

8HV

8HV
Name:	5-fluoro-N-{4-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]phenyl}-2H-isoindole-2-carboxamide
Formula:	C24 H26 F N3 O3
SMILES:	N(C(n2cc1c(ccc(F)c1)c2)=O)c4ccc(C3CCN(CC3)C(=O)C(C)(O)C)cc4
InChi:	InChI=1S/C24H26FN3O3/c1-24(2,31)22(29)27-11-9-17(10-12-27)16-4-7-21(8-5-16)26-23(30)28-14-18-3-6-20(25)13-19(18)15-28/h3-8,13-15,17,31H,9-12H2,1-2H3,(H,26,30)
Definition date:	2017-02-09
Last modified:	2017-06-23
Release date:	2017-06-28
Identifier:	5-fluoro-N-{4-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]phenyl}-2H-isoindole-2-carboxamide

8HW

8HW
Name:	4-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]-2,5-bis(fluoranyl)phenyl]methylamino]-3-oxidanylidene-butanoic acid
Formula:	C27 H25 F2 N O6
SMILES:	Cc1c(COc2cc(F)c(CNCC(=O)CC(O)=O)cc2F)cccc1c3ccc4OCCOc4c3
InChi:	InChI=1S/C27H25F2NO6/c1-16-18(3-2-4-21(16)17-5-6-24-26(10-17)35-8-7-34-24)15-36-25-12-22(28)19(9-23(25)29)13-30-14-20(31)11-27(32)33/h2-6,9-10,12,30H,7-8,11,13-15H2,1H3,(H,32,33)
Definition date:	2017-02-07
Last modified:	2017-06-23
Release date:	2017-06-28
Identifier:	4-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]-2,5-bis(fluoranyl)phenyl]methylamino]-3-oxidanylidene-butanoic acid

8HY

8HY
Name:	N-{4-[(3-phenylpropyl)carbamoyl]phenyl}-2H-isoindole-2-carboxamide
Formula:	C25 H23 N3 O2
SMILES:	N(C(c1ccc(cc1)NC(n3cc2c(cccc2)c3)=O)=O)CCCc4ccccc4
InChi:	InChI=1S/C25H23N3O2/c29-24(26-16-6-9-19-7-2-1-3-8-19)20-12-14-23(15-13-20)27-25(30)28-17-21-10-4-5-11-22(21)18-28/h1-5,7-8,10-15,17-18H,6,9,16H2,(H,26,29)(H,27,30)
Definition date:	2017-02-09
Last modified:	2017-06-23
Release date:	2017-06-28
Identifier:	N-{4-[(3-phenylpropyl)carbamoyl]phenyl}-2H-isoindole-2-carboxamide

8J8

8J8
Name:	~{N}-[2-[[2,6-dimethoxy-4-[(2-methyl-3-phenyl-phenyl)methoxy]phenyl]methylamino]ethyl]ethanamide
Formula:	C27 H32 N2 O4
SMILES:	COc1cc(OCc2cccc(c2C)c3ccccc3)cc(OC)c1CNCCNC(C)=O
InChi:	InChI=1S/C27H32N2O4/c1-19-22(11-8-12-24(19)21-9-6-5-7-10-21)18-33-23-15-26(31-3)25(27(16-23)32-4)17-28-13-14-29-20(2)30/h5-12,15-16,28H,13-14,17-18H2,1-4H3,(H,29,30)
Definition date:	2017-02-08
Last modified:	2017-06-23
Release date:	2017-06-28
Identifier:	~{N}-[2-[[2,6-dimethoxy-4-[(2-methyl-3-phenyl-phenyl)methoxy]phenyl]methylamino]ethyl]ethanamide

8NQ

8NQ
Name:	1-[2-[(1~{R},3~{S},5~{R})-3-[(6-bromanylpyridin-2-yl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxidanylidene-ethyl]indazole-3-carboxamide
Formula:	C21 H19 Br N6 O3
SMILES:	NC(=O)c1nn(CC(=O)N2[CH]3C[CH]3C[CH]2C(=O)Nc4cccc(Br)n4)c5ccccc15
InChi:	InChI=1S/C21H19BrN6O3/c22-16-6-3-7-17(24-16)25-21(31)15-9-11-8-14(11)28(15)18(29)10-27-13-5-2-1-4-12(13)19(26-27)20(23)30/h1-7,11,14-15H,8-10H2,(H2,23,30)(H,24,25,31)/t11-,14-,15+/m1/s1
Definition date:	2017-02-13
Last modified:	2017-06-23
Release date:	2017-06-28
Identifier:	1-[2-[(1~{R},3~{S},5~{R})-3-[(6-bromanylpyridin-2-yl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxidanylidene-ethyl]indazole-3-carboxamide

1IP

1IP
Name:	N~2~-(PHOSPHONOACETYL)-L-ASPARAGINE
Formula:	C6 H11 N2 O7 P
SMILES:	O=C(NC(C(=O)O)CC(=O)N)CP(=O)(O)O
InChi:	InChI=1S/C6H11N2O7P/c7-4(9)1-3(6(11)12)8-5(10)2-16(13,14)15/h3H,1-2H2,(H2,7,9)(H,8,10)(H,11,12)(H2,13,14,15)/t3-/m0/s1
Definition date:	2006-10-16
Last modified:	2017-06-21
Identifier:	N~2~-(phosphonoacetyl)-L-asparagine

7HT

7HT
Name:	1-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-[(4-methylpyrazol-1-yl)methyl]piperazin-4-ium-1-yl]ethanone
Formula:	C28 H37 N6 O
SMILES:	C[CH]1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccccc4)cc23)[CH](C[NH2+]1)Cn5cc(C)cn5
InChi:	InChI=1S/C28H36N6O/c1-20-12-31-33(15-20)17-24-13-29-21(2)16-32(24)18-27(35)34-19-28(3,4)25-14-30-23(11-26(25)34)10-22-8-6-5-7-9-22/h5-9,11-12,14-15,21,24,29H,10,13,16-19H2,1-4H3/p+1/t21-,24-/m1/s1
Definition date:	2016-11-01
Last modified:	2017-06-21
Release date:	2017-05-24
Identifier:	1-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-[(4-methylpyrazol-1-yl)methyl]piperazin-4-ium-1-yl]ethanone

YE2

YE2
Name:	[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{R})-4-[[3-[2-[(~{E})-2-[3,5-bis(oxidanyl)phenyl]-1-oxidanyl-ethenyl]sulfanylethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate
Formula:	C29 H42 N7 O19 P3 S
SMILES:	CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSC(O)=Cc4cc(O)cc(O)c4
InChi:	InChI=1S/C29H42N7O19P3S/c1-29(2,24(42)27(43)32-4-3-19(39)31-5-6-59-20(40)9-15-7-16(37)10-17(38)8-15)12-52-58(49,50)55-57(47,48)51-11-18-23(54-56(44,45)46)22(41)28(53-18)36-14-35-21-25(30)33-13-34-26(21)36/h7-10,13-14,18,22-24,28,37-38,40-42H,3-6,11-12H2,1-2H3,(H,31,39)(H,32,43)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/b20-9+/t18-,22-,23-,24+,28-/m1/s1
Definition date:	2016-06-02
Last modified:	2017-06-16
Release date:	2017-06-21
Identifier:	[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{R})-4-[[3-[2-[(~{E})-2-[3,5-bis(oxidanyl)phenyl]-1-oxidanyl-ethenyl]sulfanylethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate

9RP

9RP
Name:	1-phenyl-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazol-5-ol
Formula:	C16 H12 N4 O
SMILES:	n3(c(c(c2cc1c(ccnc1)n2)cn3)O)c4ccccc4
InChi:	InChI=1S/C16H12N4O/c21-16-13(10-18-20(16)12-4-2-1-3-5-12)15-8-11-9-17-7-6-14(11)19-15/h1-10,19,21H
Definition date:	2017-06-06
Last modified:	2017-06-16
Release date:	2017-06-21
Identifier:	1-phenyl-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazol-5-ol

9RS

9RS
Name:	N-({3-[5-hydroxy-3-methyl-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazol-1-yl]phenyl}methyl)-N'-phenylurea
Formula:	C25 H22 N6 O2
SMILES:	n3(c(c(c2cc1cnccc1n2)c(C)n3)O)c5cc(CNC(Nc4ccccc4)=O)ccc5
InChi:	InChI=1S/C25H22N6O2/c1-16-23(22-13-18-15-26-11-10-21(18)29-22)24(32)31(30-16)20-9-5-6-17(12-20)14-27-25(33)28-19-7-3-2-4-8-19/h2-13,15,29,32H,14H2,1H3,(H2,27,28,33)
Definition date:	2017-06-06
Last modified:	2017-06-16
Release date:	2017-06-21
Identifier:	N-({3-[5-hydroxy-3-methyl-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazol-1-yl]phenyl}methyl)-N'-phenylurea

9RV

9RV
Name:	N-({3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazol-1-yl]phenyl}methyl)pentanamide
Formula:	C22 H23 N5 O2
SMILES:	n3(c(c(c2cc1cnccc1n2)cn3)O)c4cc(CNC(CCCC)=O)ccc4
InChi:	InChI=1S/C22H23N5O2/c1-2-3-7-21(28)24-12-15-5-4-6-17(10-15)27-22(29)18(14-25-27)20-11-16-13-23-9-8-19(16)26-20/h4-6,8-11,13-14,26,29H,2-3,7,12H2,1H3,(H,24,28)
Definition date:	2017-06-06
Last modified:	2017-06-16
Release date:	2017-06-21
Identifier:	N-({3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazol-1-yl]phenyl}methyl)pentanamide

9RY

9RY
Name:	N-({3-[5-hydroxy-4-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1H-pyrazol-1-yl]phenyl}methyl)-N'-phenylurea
Formula:	C23 H19 N7 O2
SMILES:	n3(c(c(c2cc1c(ncnc1)n2)cn3)O)c5cc(CNC(Nc4ccccc4)=O)ccc5
InChi:	InChI=1S/C23H19N7O2/c31-22-19(20-10-16-12-24-14-26-21(16)29-20)13-27-30(22)18-8-4-5-15(9-18)11-25-23(32)28-17-6-2-1-3-7-17/h1-10,12-14,31H,11H2,(H,24,26,29)(H2,25,28,32)
Definition date:	2017-06-06
Last modified:	2017-06-16
Release date:	2017-06-21
Identifier:	N-({3-[5-hydroxy-4-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1H-pyrazol-1-yl]phenyl}methyl)-N'-phenylurea

9S1

9S1
Name:	N-({3-[4-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-5-hydroxy-1H-pyrazol-1-yl]phenyl}methyl)-N'-phenylurea
Formula:	C24 H21 N7 O2
SMILES:	n3(c(c(c1cc2nc(ccc2n1)N)cn3)O)c5cc(CNC(Nc4ccccc4)=O)ccc5
InChi:	InChI=1S/C24H21N7O2/c25-22-10-9-19-21(30-22)12-20(29-19)18-14-27-31(23(18)32)17-8-4-5-15(11-17)13-26-24(33)28-16-6-2-1-3-7-16/h1-12,14,29,32H,13H2,(H2,25,30)(H2,26,28,33)
Definition date:	2017-06-06
Last modified:	2017-06-16
Release date:	2017-06-21
Identifier:	N-({3-[4-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-5-hydroxy-1H-pyrazol-1-yl]phenyl}methyl)-N'-phenylurea

9TS

9TS
Name:	(2E)-pent-2-enoic acid
Formula:	C5 H8 O2
SMILES:	C(C=CCC)(O)=O
InChi:	InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)/b4-3+
Definition date:	2017-06-07
Last modified:	2017-06-16
Release date:	2017-06-21
Identifier:	(2E)-pent-2-enoic acid

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