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94I

94I
Name:	3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-pyrimidin-5-yl-pyrazine-2-carboxamide
Formula:	C16 H21 N9 O
SMILES:	NC(=N)NC(=O)c1nc(c2cncnc2)c(nc1N)N3CCCCCC3
InChi:	InChI=1S/C16H21N9O/c17-13-12(15(26)24-16(18)19)22-11(10-7-20-9-21-8-10)14(23-13)25-5-3-1-2-4-6-25/h7-9H,1-6H2,(H2,17,23)(H4,18,19,24,26)
Definition date:	2018-02-16
Last modified:	2018-12-14
Release date:	2018-12-19
Identifier:	3-azanyl-5-(azepan-1-yl)-~{N}-carbamimidoyl-6-pyrimidin-5-yl-pyrazine-2-carboxamide

K1G

K1G
Name:	N,1-dimethyl-N-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:	C10 H15 N5
SMILES:	n1cnc2n(C)ncc2c1N(C)C(C)C
InChi:	InChI=1S/C10H15N5/c1-7(2)14(3)9-8-5-13-15(4)10(8)12-6-11-9/h5-7H,1-4H3
Definition date:	2018-10-25
Last modified:	2018-12-14
Release date:	2018-12-19
Identifier:	N,1-dimethyl-N-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

K1P

K1P
Name:	1-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane
Formula:	C8 H14 N4 S
SMILES:	n1c(snc1C)N2CCNCCC2
InChi:	InChI=1S/C8H14N4S/c1-7-10-8(13-11-7)12-5-2-3-9-4-6-12/h9H,2-6H2,1H3
Definition date:	2018-10-25
Last modified:	2018-12-14
Release date:	2018-12-19
Identifier:	1-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane

K2G

K2G
Name:	5-chloro-2-(propan-2-yl)pyrimidine-4-carboxamide
Formula:	C8 H10 Cl N3 O
SMILES:	n1c(c(cnc1C(C)C)Cl)C(=O)N
InChi:	InChI=1S/C8H10ClN3O/c1-4(2)8-11-3-5(9)6(12-8)7(10)13/h3-4H,1-2H3,(H2,10,13)
Definition date:	2018-10-25
Last modified:	2018-12-14
Release date:	2018-12-19
Identifier:	5-chloro-2-(propan-2-yl)pyrimidine-4-carboxamide

K41

K41
Name:	2-methyl-N-(2-methyl-2H-tetrazol-5-yl)propanamide
Formula:	C6 H11 N5 O
SMILES:	n1nn(C)nc1NC(=O)C(C)C
InChi:	InChI=1S/C6H11N5O/c1-4(2)5(12)7-6-8-10-11(3)9-6/h4H,1-3H3,(H,7,9,12)
Definition date:	2018-10-25
Last modified:	2018-12-14
Release date:	2018-12-19
Identifier:	2-methyl-N-(2-methyl-2H-tetrazol-5-yl)propanamide

EAU

EAU
Name:	3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(furan-2-yl)pyrazine-2-carboxamide
Formula:	C16 H21 N7 O2
SMILES:	NC(=N)NC(=O)c1nc(c2occc2)c(nc1N)N3CCCCCC3
InChi:	InChI=1S/C16H21N7O2/c17-13-12(15(24)22-16(18)19)20-11(10-6-5-9-25-10)14(21-13)23-7-3-1-2-4-8-23/h5-6,9H,1-4,7-8H2,(H2,17,21)(H4,18,19,22,24)
Definition date:	2018-02-15
Last modified:	2018-12-14
Release date:	2018-12-19
Identifier:	3-azanyl-5-(azepan-1-yl)-~{N}-carbamimidoyl-6-(furan-2-yl)pyrazine-2-carboxamide

30I

30I
Name:	3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(2-methoxypyrimidin-5-yl)pyrazine-2-carboxamide
Formula:	C17 H23 N9 O2
SMILES:	COc1ncc(cn1)c2nc(c(N)nc2N3CCCCCC3)C(=O)NC(N)=N
InChi:	InChI=1S/C17H23N9O2/c1-28-17-21-8-10(9-22-17)11-14(26-6-4-2-3-5-7-26)24-13(18)12(23-11)15(27)25-16(19)20/h8-9H,2-7H2,1H3,(H2,18,24)(H4,19,20,25,27)
Definition date:	2018-02-16
Last modified:	2018-12-14
Release date:	2018-12-19
Identifier:	3-azanyl-5-(azepan-1-yl)-~{N}-carbamimidoyl-6-(2-methoxypyrimidin-5-yl)pyrazine-2-carboxamide

32I

32I
Name:	3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(2,4-dimethoxypyrimidin-5-yl)pyrazine-2-carboxamide
Formula:	C18 H25 N9 O3
SMILES:	COc1ncc(c(OC)n1)c2nc(c(N)nc2N3CCCCCC3)C(=O)NC(N)=N
InChi:	InChI=1S/C18H25N9O3/c1-29-16-10(9-22-18(26-16)30-2)11-14(27-7-5-3-4-6-8-27)24-13(19)12(23-11)15(28)25-17(20)21/h9H,3-8H2,1-2H3,(H2,19,24)(H4,20,21,25,28)
Definition date:	2018-02-16
Last modified:	2018-12-14
Release date:	2018-12-19
Identifier:	3-azanyl-5-(azepan-1-yl)-~{N}-carbamimidoyl-6-(2,4-dimethoxypyrimidin-5-yl)pyrazine-2-carboxamide

50I

50I
Name:	3-azanyl-5-(azepan-1-yl)-6-(1-benzofuran-2-yl)-Ncarbamimidoyl-pyrazine-2-carboxamide
Formula:	C20 H23 N7 O2
SMILES:	NC(=N)NC(=O)c1nc(c2oc3ccccc3c2)c(nc1N)N4CCCCCC4
InChi:	InChI=1S/C20H23N7O2/c21-17-16(19(28)26-20(22)23)24-15(14-11-12-7-3-4-8-13(12)29-14)18(25-17)27-9-5-1-2-6-10-27/h3-4,7-8,11H,1-2,5-6,9-10H2,(H2,21,25)(H4,22,23,26,28)
Definition date:	2018-02-15
Last modified:	2018-12-14
Release date:	2018-12-19
Identifier:	3-azanyl-5-(azepan-1-yl)-6-(1-benzofuran-2-yl)-~{N}-carbamimidoyl-pyrazine-2-carboxamide

F97

F97
Name:	N-{2-(3,3-difluoropyrrolidin-1-yl)-6-[(3R)-pyrrolidin-3-yl]pyrimidin-4-yl}-1-(propan-2-yl)-1H-pyrazolo[4,3-c]pyridin-6-amine
Formula:	C21 H26 F2 N8
SMILES:	c21cc(ncc1cnn2C(C)C)Nc4cc(nc(N3CCC(C3)(F)F)n4)C5CCNC5
InChi:	InChI=1S/C21H26F2N8/c1-13(2)31-17-8-18(25-10-15(17)11-26-31)28-19-7-16(14-3-5-24-9-14)27-20(29-19)30-6-4-21(22,23)12-30/h7-8,10-11,13-14,24H,3-6,9,12H2,1-2H3,(H,25,27,28,29)/t14-/m1/s1
Definition date:	2018-03-16
Last modified:	2018-12-14
Release date:	2018-12-19
Identifier:	N-{2-(3,3-difluoropyrrolidin-1-yl)-6-[(3R)-pyrrolidin-3-yl]pyrimidin-4-yl}-1-(propan-2-yl)-1H-pyrazolo[4,3-c]pyridin-6-amine

09I

09I
Name:	3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(4-fluoranyl-1-benzofuran-2-yl)pyrazine-2-carboxamide
Formula:	C20 H22 F N7 O2
SMILES:	NC(=N)NC(=O)c1nc(c2oc3cccc(F)c3c2)c(nc1N)N4CCCCCC4
InChi:	InChI=1S/C20H22FN7O2/c21-12-6-5-7-13-11(12)10-14(30-13)15-18(28-8-3-1-2-4-9-28)26-17(22)16(25-15)19(29)27-20(23)24/h5-7,10H,1-4,8-9H2,(H2,22,26)(H4,23,24,27,29)
Definition date:	2018-02-16
Last modified:	2018-12-14
Release date:	2018-12-19
Identifier:	3-azanyl-5-(azepan-1-yl)-~{N}-carbamimidoyl-6-(4-fluoranyl-1-benzofuran-2-yl)pyrazine-2-carboxamide

27I

27I
Name:	3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(1-methylpyrazol-4-yl)pyrazine-2-carboxamide
Formula:	C16 H23 N9 O
SMILES:	Cn1cc(cn1)c2nc(c(N)nc2N3CCCCCC3)C(=O)NC(N)=N
InChi:	InChI=1S/C16H23N9O/c1-24-9-10(8-20-24)11-14(25-6-4-2-3-5-7-25)22-13(17)12(21-11)15(26)23-16(18)19/h8-9H,2-7H2,1H3,(H2,17,22)(H4,18,19,23,26)
Definition date:	2018-02-15
Last modified:	2018-12-14
Release date:	2018-12-19
Identifier:	3-azanyl-5-(azepan-1-yl)-~{N}-carbamimidoyl-6-(1-methylpyrazol-4-yl)pyrazine-2-carboxamide

28I

28I
Name:	3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(furan-3-yl)pyrazine-2-carboxamide
Formula:	C16 H21 N7 O2
SMILES:	NC(=N)NC(=O)c1nc(c2cocc2)c(nc1N)N3CCCCCC3
InChi:	InChI=1S/C16H21N7O2/c17-13-12(15(24)22-16(18)19)20-11(10-5-8-25-9-10)14(21-13)23-6-3-1-2-4-7-23/h5,8-9H,1-4,6-7H2,(H2,17,21)(H4,18,19,22,24)
Definition date:	2018-02-15
Last modified:	2018-12-14
Release date:	2018-12-19
Identifier:	3-azanyl-5-(azepan-1-yl)-~{N}-carbamimidoyl-6-(furan-3-yl)pyrazine-2-carboxamide

JRA

JRA
Name:	3-[2-[(~{Z})-[5-[(~{Z})-[(3~{S},4~{R})-3-ethenyl-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-5-[(~{Z})-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
Formula:	C33 H36 N4 O6
SMILES:	C[CH]1[CH](C=C)C(NC1=O)=CC2=NC(=Cc3[nH]c(C=C4NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)C(=C2C)CCC(O)=O
InChi:	InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,19-20,34H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,29-15-/t19-,20+/m1/s1
Definition date:	2018-09-18
Last modified:	2018-12-14
Release date:	2018-12-19
Identifier:	3-[2-[(~{Z})-[5-[(~{Z})-[(3~{S},4~{R})-3-ethenyl-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-5-[(~{Z})-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid

9RW

9RW
Name:	(2~{S})-2-phenylpropanoic acid
Formula:	C9 H10 O2
SMILES:	C[CH](C(O)=O)c1ccccc1
InChi:	InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)/t7-/m0/s1
Definition date:	2017-07-05
Last modified:	2018-12-07
Release date:	2018-12-12
Identifier:	(2~{S})-2-phenylpropanoic acid

K9J

K9J
Name:	1-{4-[2-{[(2R)-1-(dimethylamino)propan-2-yl]oxy}-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one
Formula:	C29 H38 N6 O3
SMILES:	c5c(N3Cc1c(c(nc(OC(CN(C)C)C)n1)N2CCN(CC2)C(=O)CC)CC3)c4ccccc4cc5O
InChi:	InChI=1S/C29H38N6O3/c1-5-27(37)33-12-14-34(15-13-33)28-24-10-11-35(26-17-22(36)16-21-8-6-7-9-23(21)26)19-25(24)30-29(31-28)38-20(2)18-32(3)4/h6-9,16-17,20,36H,5,10-15,18-19H2,1-4H3/t20-/m1/s1
Definition date:	2018-11-14
Last modified:	2018-12-07
Release date:	2018-12-12
Identifier:	1-{4-[2-{[(2R)-1-(dimethylamino)propan-2-yl]oxy}-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one

K9M

K9M
Name:	1-{4-[7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one
Formula:	C24 H27 N5 O
SMILES:	c5c(N2Cc3ncnc(N1CCN(CC1)C(=O)CC)c3CC2)c4ccccc4cc5
InChi:	InChI=1S/C24H27N5O/c1-2-23(30)27-12-14-28(15-13-27)24-20-10-11-29(16-21(20)25-17-26-24)22-9-5-7-18-6-3-4-8-19(18)22/h3-9,17H,2,10-16H2,1H3
Definition date:	2018-11-14
Last modified:	2018-12-07
Release date:	2018-12-12
Identifier:	1-{4-[7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one

KGV

KGV
Name:	3'-deoxy-3'-(D-phenylalanylamino)adenosine 5'-(dihydrogen phosphate)
Formula:	C19 H24 N7 O7 P
SMILES:	c1nc2c(c(n1)N)ncn2C4C(C(NC(=O)C(Cc3ccccc3)N)C(O4)COP(O)(O)=O)O
InChi:	InChI=1S/C19H24N7O7P/c20-11(6-10-4-2-1-3-5-10)18(28)25-13-12(7-32-34(29,30)31)33-19(15(13)27)26-9-24-14-16(21)22-8-23-17(14)26/h1-5,8-9,11-13,15,19,27H,6-7,20H2,(H,25,28)(H2,21,22,23)(H2,29,30,31)/t11-,12-,13-,15-,19-/m1/s1
Definition date:	2018-12-04
Last modified:	2018-12-07
Release date:	2018-12-12
Identifier:	3'-deoxy-3'-(D-phenylalanylamino)adenosine 5'-(dihydrogen phosphate)

FB8

FB8
Name:	4-(2-methyl-3-propan-2-yl-imidazol-4-yl)-~{N}-(4-methylsulfonylphenyl)pyrimidin-2-amine
Formula:	C18 H21 N5 O2 S
SMILES:	CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)[S](C)(=O)=O)n2
InChi:	InChI=1S/C18H21N5O2S/c1-12(2)23-13(3)20-11-17(23)16-9-10-19-18(22-16)21-14-5-7-15(8-6-14)26(4,24)25/h5-12H,1-4H3,(H,19,21,22)
Definition date:	2018-06-19
Last modified:	2018-11-30
Release date:	2018-12-05
Identifier:	4-(2-methyl-3-propan-2-yl-imidazol-4-yl)-~{N}-(4-methylsulfonylphenyl)pyrimidin-2-amine

8VL

8VL
Name:	4-[2-[[(2R)-2-(4-bromanylnaphthalen-1-yl)propanoyl]amino]-4-cyano-phenyl]butanoic acid
Formula:	C24 H21 Br N2 O3
SMILES:	C[CH](C(=O)Nc1cc(ccc1CCCC(O)=O)C#N)c2ccc(Br)c3ccccc23
InChi:	InChI=1S/C24H21BrN2O3/c1-15(18-11-12-21(25)20-7-3-2-6-19(18)20)24(30)27-22-13-16(14-26)9-10-17(22)5-4-8-23(28)29/h2-3,6-7,9-13,15H,4-5,8H2,1H3,(H,27,30)(H,28,29)/t15-/m1/s1
Definition date:	2017-10-04
Last modified:	2018-11-30
Release date:	2018-12-05
Identifier:	4-[2-[[(2~{R})-2-(4-bromanylnaphthalen-1-yl)propanoyl]amino]-4-cyano-phenyl]butanoic acid

7UR

7UR
Name:	4-[4-cyano-2-[[(2R)-2-(4-fluoranylnaphthalen-1-yl)propanoyl]amino]phenyl]butanoic acid
Formula:	C24 H21 F N2 O3
SMILES:	C[CH](C(=O)Nc1cc(ccc1CCCC(O)=O)C#N)c2ccc(F)c3ccccc23
InChi:	InChI=1S/C24H21FN2O3/c1-15(18-11-12-21(25)20-7-3-2-6-19(18)20)24(30)27-22-13-16(14-26)9-10-17(22)5-4-8-23(28)29/h2-3,6-7,9-13,15H,4-5,8H2,1H3,(H,27,30)(H,28,29)/t15-/m1/s1
Definition date:	2016-12-27
Last modified:	2018-11-30
Release date:	2018-12-05
Identifier:	4-[4-cyano-2-[[(2~{R})-2-(4-fluoranylnaphthalen-1-yl)propanoyl]amino]phenyl]butanoic acid

G9Q

G9Q
Name:	4-[2-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)ethynyl]benzoic acid
Formula:	C23 H25 N O2
SMILES:	CC(C)N1CCC(C)(C)c2cc(ccc12)C#Cc3ccc(cc3)C(O)=O
InChi:	InChI=1S/C23H25NO2/c1-16(2)24-14-13-23(3,4)20-15-18(9-12-21(20)24)6-5-17-7-10-19(11-8-17)22(25)26/h7-12,15-16H,13-14H2,1-4H3,(H,25,26)
Definition date:	2018-09-07
Last modified:	2018-11-23
Release date:	2018-11-28
Identifier:	4-[2-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)ethynyl]benzoic acid

GKN

GKN
Name:	3-[4-[(4-~{tert}-butylphenyl)carbonylamino]phenyl]propanoic acid
Formula:	C20 H23 N O3
SMILES:	CC(C)(C)c1ccc(cc1)C(=O)Nc2ccc(CCC(O)=O)cc2
InChi:	InChI=1S/C20H23NO3/c1-20(2,3)16-9-7-15(8-10-16)19(24)21-17-11-4-14(5-12-17)6-13-18(22)23/h4-5,7-12H,6,13H2,1-3H3,(H,21,24)(H,22,23)
Definition date:	2018-09-23
Last modified:	2018-11-23
Release date:	2018-11-28
Identifier:	3-[4-[(4-~{tert}-butylphenyl)carbonylamino]phenyl]propanoic acid

FGW

FGW
Name:	dimethyl-[3-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-propan-2-ylimidazol-2-yl)carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]butanoylamino]imidazol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]propanoylamino]propyl]azanium
Formula:	C60 H76 N21 O10
SMILES:	CC(C)n1ccnc1C(=O)Nc2cn(C)c(c2)C(=O)Nc3cn(C)c(c3)C(=O)Nc4cn(C)c(c4)C(=O)NCCCC(=O)Nc5cn(C)c(n5)C(=O)Nc6cn(C)c(c6)C(=O)Nc7cn(C)c(c7)C(=O)Nc8cn(C)c(c8)C(=O)NCCC(=O)NCCC[NH+](C)C
InChi:	InChI=1S/C60H75N21O10/c1-35(2)81-21-19-62-51(81)59(90)69-40-26-46(78(9)32-40)57(88)67-38-24-44(76(7)30-38)55(86)65-36-22-42(74(5)28-36)53(84)63-16-12-14-50(83)71-48-34-80(11)52(72-48)60(91)70-41-27-47(79(10)33-41)58(89)68-39-25-45(77(8)31-39)56(87)66-37-23-43(75(6)29-37)54(85)64-18-15-49(82)61-17-13-20-73(3)4/h19,21-35H,12-18,20H2,1-11H3,(H,61,82)(H,63,84)(H,64,85)(H,65,86)(H,66,87)(H,67,88)(H,68,89)(H,69,90)(H,70,91)(H,71,83)/p+1
Definition date:	2018-07-03
Last modified:	2018-11-23
Release date:	2018-11-28
Identifier:	dimethyl-[3-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-propan-2-ylimidazol-2-yl)carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]butanoylamino]imidazol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]propanoylamino]propyl]azanium

FO9

FO9
Name:	famotidine
Formula:	C8 H17 N7 O2 S3
SMILES:	NC(N)=NC1=[SH]CC(=N1)CSCCC(N)=N[S](N)(=O)=O
InChi:	InChI=1S/C8H17N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h19H,1-4H2,(H2,9,15)(H4,10,11,14)(H2,12,16,17)
Definition date:	2018-03-26
Last modified:	2018-11-23
Release date:	2018-11-28
Identifier:	3-[[2-[bis(azanyl)methylideneamino]-5~{H}-1,3-thiazol-4-yl]methylsulfanyl]-~{N}'-sulfamoyl-propanimidamide

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