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XS4

XS4
Name:	1-~{tert}-butyl-3-[6-(3,5-dimethoxyphenyl)-2-[[1-[1-(phenylmethyl)piperidin-4-yl]-1,2,3-triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-7-yl]urea
Formula:	C35 H42 N10 O3
SMILES:	COc1cc(OC)cc(c1)c2cc3cnc(NCc4cn(nn4)C5CCN(CC5)Cc6ccccc6)nc3nc2NC(=O)NC(C)(C)C
InChi:	InChI=1S/C35H42N10O3/c1-35(2,3)41-34(46)40-32-30(24-15-28(47-4)18-29(16-24)48-5)17-25-19-36-33(39-31(25)38-32)37-20-26-22-45(43-42-26)27-11-13-44(14-12-27)21-23-9-7-6-8-10-23/h6-10,15-19,22,27H,11-14,20-21H2,1-5H3,(H3,36,37,38,39,40,41,46)
Definition date:	2018-12-15
Last modified:	2019-05-17
Release date:	2019-05-22
Identifier:	1-~{tert}-butyl-3-[6-(3,5-dimethoxyphenyl)-2-[[1-[1-(phenylmethyl)piperidin-4-yl]-1,2,3-triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-7-yl]urea

KG4

KG4
Name:	5'-O-[(R)-(carboxyoxy)(hydroxy)phosphoryl]adenosine
Formula:	C11 H14 N5 O9 P
SMILES:	OP(OCC1C(O)C(O)C(O1)n3c2ncnc(c2nc3)N)(OC(O)=O)=O
InChi:	InChI=1S/C11H14N5O9P/c12-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(24-10)1-23-26(21,22)25-11(19)20/h2-4,6-7,10,17-18H,1H2,(H,19,20)(H,21,22)(H2,12,13,14)/t4-,6-,7-,10-/m1/s1
Definition date:	2018-12-03
Last modified:	2019-05-17
Release date:	2019-05-22
Identifier:	5'-O-[(R)-(carboxyoxy)(hydroxy)phosphoryl]adenosine

LRS

LRS
Name:	N-{5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-2-(morpholin-4-yl)-1H-benzimidazol-6-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:	C25 H30 N8 O3
SMILES:	c3(cc2nc(N1CCOCC1)n(c2cc3NC(=O)c5c4ncccn4nc5)C)N6CCC(CC6)CO
InChi:	InChI=1S/C25H30N8O3/c1-30-21-13-20(28-24(35)18-15-27-33-6-2-5-26-23(18)33)22(31-7-3-17(16-34)4-8-31)14-19(21)29-25(30)32-9-11-36-12-10-32/h2,5-6,13-15,17,34H,3-4,7-12,16H2,1H3,(H,28,35)
Definition date:	2019-03-13
Last modified:	2019-05-17
Release date:	2019-05-22
Identifier:	N-{5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-2-(morpholin-4-yl)-1H-benzimidazol-6-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

LS7

LS7
Name:	N-[2,2-dimethyl-6-(morpholin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:	C21 H23 N5 O3
SMILES:	c51c(cc(c(c1)NC(=O)c2cnn3c2nccc3)N4CCOCC4)OC(C5)(C)C
InChi:	InChI=1S/C21H23N5O3/c1-21(2)12-14-10-16(17(11-18(14)29-21)25-6-8-28-9-7-25)24-20(27)15-13-23-26-5-3-4-22-19(15)26/h3-5,10-11,13H,6-9,12H2,1-2H3,(H,24,27)
Definition date:	2019-03-13
Last modified:	2019-05-17
Release date:	2019-05-22
Identifier:	N-[2,2-dimethyl-6-(morpholin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

LSV

LSV
Name:	N-[(2R)-2-(hydroxymethyl)-2-methyl-6-(morpholin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:	C21 H23 N5 O4
SMILES:	c45cc(NC(c1c2n(nc1)cccn2)=O)c(N3CCOCC3)cc4OC(C5)(C)CO
InChi:	InChI=1S/C21H23N5O4/c1-21(13-27)11-14-9-16(17(10-18(14)30-21)25-5-7-29-8-6-25)24-20(28)15-12-23-26-4-2-3-22-19(15)26/h2-4,9-10,12,27H,5-8,11,13H2,1H3,(H,24,28)/t21-/m1/s1
Definition date:	2019-03-13
Last modified:	2019-05-17
Release date:	2019-05-22
Identifier:	N-[(2R)-2-(hydroxymethyl)-2-methyl-6-(morpholin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

LTY

LTY
Name:	N-{7-[4-(aminomethyl)piperidin-1-yl]quinolin-6-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:	C22 H23 N7 O
SMILES:	c4c(NC(c1c2n(nc1)cccn2)=O)c(N3CCC(CC3)CN)cc5c4cccn5
InChi:	InChI=1S/C22H23N7O/c23-13-15-4-9-28(10-5-15)20-12-18-16(3-1-6-24-18)11-19(20)27-22(30)17-14-26-29-8-2-7-25-21(17)29/h1-3,6-8,11-12,14-15H,4-5,9-10,13,23H2,(H,27,30)
Definition date:	2019-03-14
Last modified:	2019-05-17
Release date:	2019-05-22
Identifier:	N-{7-[4-(aminomethyl)piperidin-1-yl]quinolin-6-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

KWY

KWY
Name:	4-tert-butyl-N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide
Formula:	C26 H25 N3 O
SMILES:	CC(c4ccc(C(=O)Nc3cc(c1ccccc1)nn3c2ccccc2)cc4)(C)C
InChi:	InChI=1S/C26H25N3O/c1-26(2,3)21-16-14-20(15-17-21)25(30)27-24-18-23(19-10-6-4-7-11-19)28-29(24)22-12-8-5-9-13-22/h4-18H,1-3H3,(H,27,30)
Definition date:	2019-01-22
Last modified:	2019-05-17
Release date:	2019-05-22
Identifier:	4-tert-butyl-N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide

J0B

J0B
Name:	1-[(3~{R})-3-(4-azanyl-3-iodanyl-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one
Formula:	C13 H17 I N6 O
SMILES:	CCC(=O)N1CCC[CH](C1)n2nc(I)c3c(N)ncnc23
InChi:	InChI=1S/C13H17IN6O/c1-2-9(21)19-5-3-4-8(6-19)20-13-10(11(14)18-20)12(15)16-7-17-13/h7-8H,2-6H2,1H3,(H2,15,16,17)/t8-/m1/s1
Definition date:	2019-01-10
Last modified:	2019-05-17
Release date:	2019-05-22
Identifier:	1-[(3~{R})-3-(4-azanyl-3-iodanyl-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one

J0E

J0E
Name:	1-[(3~{R})-3-[4-azanyl-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
Formula:	C19 H22 N6 O2
SMILES:	CCC(=O)N1CCC[CH](C1)n2nc(c3ccc(O)cc3)c4c(N)ncnc24
InChi:	InChI=1S/C19H22N6O2/c1-2-15(27)24-9-3-4-13(10-24)25-19-16(18(20)21-11-22-19)17(23-25)12-5-7-14(26)8-6-12/h5-8,11,13,26H,2-4,9-10H2,1H3,(H2,20,21,22)/t13-/m1/s1
Definition date:	2019-01-10
Last modified:	2019-05-17
Release date:	2019-05-22
Identifier:	1-[(3~{R})-3-[4-azanyl-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one

J3H

J3H
Name:	1-[(3~{R})-3-(4-azanylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one
Formula:	C13 H18 N6 O
SMILES:	CCC(=O)N1CCC[CH](C1)n2ncc3c(N)ncnc23
InChi:	InChI=1S/C13H18N6O/c1-2-11(20)18-5-3-4-9(7-18)19-13-10(6-17-19)12(14)15-8-16-13/h6,8-9H,2-5,7H2,1H3,(H2,14,15,16)/t9-/m1/s1
Definition date:	2019-01-17
Last modified:	2019-05-17
Release date:	2019-05-22
Identifier:	1-[(3~{R})-3-(4-azanylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one

9LX

9LX
Name:	2-(6-fluoro-3-{[(4-methoxyphenyl)methyl]amino}imidazo[1,2-a]pyridin-2-yl)phenol
Formula:	C21 H18 F N3 O2
SMILES:	c2(nc1n(cc(cc1)F)c2NCc3ccc(OC)cc3)c4ccccc4O
InChi:	InChI=1S/C21H18FN3O2/c1-27-16-9-6-14(7-10-16)12-23-21-20(17-4-2-3-5-18(17)26)24-19-11-8-15(22)13-25(19)21/h2-11,13,23,26H,12H2,1H3
Definition date:	2018-05-29
Last modified:	2019-05-17
Release date:	2019-05-22
Identifier:	2-(6-fluoro-3-{[(4-methoxyphenyl)methyl]amino}imidazo[1,2-a]pyridin-2-yl)phenol

9ZC

9ZC
Name:	N-{3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(4-methoxyphenyl)-1H-pyrazol-5-yl}acetamide
Formula:	C21 H23 N3 O4
SMILES:	c2(c1c(cc(O)c(c1)C(C)C)O)nnc(c2c3ccc(OC)cc3)NC(=O)C
InChi:	InChI=1S/C21H23N3O4/c1-11(2)15-9-16(18(27)10-17(15)26)20-19(21(24-23-20)22-12(3)25)13-5-7-14(28-4)8-6-13/h5-11,26-27H,1-4H3,(H2,22,23,24,25)
Definition date:	2018-09-07
Last modified:	2019-05-17
Release date:	2019-05-22
Identifier:	N-{3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(4-methoxyphenyl)-1H-pyrazol-5-yl}acetamide

9JF

9JF
Name:	N-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)-2-hydroxybenzene-1-sulfonamide
Formula:	C20 H13 N O7 S
SMILES:	N(S(=O)(=O)c1c(O)cccc1)c4cc3C(c2ccccc2C(c3c(c4O)O)=O)=O
InChi:	InChI=1S/C20H13NO7S/c22-14-7-3-4-8-15(14)29(27,28)21-13-9-12-16(20(26)19(13)25)18(24)11-6-2-1-5-10(11)17(12)23/h1-9,21-22,25-26H
Definition date:	2018-05-10
Last modified:	2019-05-17
Release date:	2019-05-22
Identifier:	N-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)-2-hydroxybenzene-1-sulfonamide

B0F

B0F
Name:	(4R)-3-[(2S,3S)-3-[2-[4-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2,6-dimethyl-phenoxy]ethanoylamino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-N-[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-4-carboxamide
Formula:	C45 H56 N6 O8 S2
SMILES:	Cc1cc(NC(=O)CCCC[CH]2SC[CH]3NC(=O)N[CH]23)cc(C)c1OCC(=O)N[CH](Cc4ccccc4)[CH](O)C(=O)N5CSC(C)(C)[CH]5C(=O)N[CH]6[CH](O)Cc7ccccc67
InChi:	InChI=1S/C45H56N6O8S2/c1-25-18-29(46-35(53)17-11-10-16-34-38-32(23-60-34)48-44(58)50-38)19-26(2)40(25)59-22-36(54)47-31(20-27-12-6-5-7-13-27)39(55)43(57)51-24-61-45(3,4)41(51)42(56)49-37-30-15-9-8-14-28(30)21-33(37)52/h5-9,12-15,18-19,31-34,37-39,41,52,55H,10-11,16-17,20-24H2,1-4H3,(H,46,53)(H,47,54)(H,49,56)(H2,48,50,58)/t31-,32-,33+,34-,37-,38-,39-,41+/m0/s1
Definition date:	2018-12-20
Last modified:	2019-05-17
Release date:	2019-05-22
Identifier:	(4~{R})-3-[(2~{S},3~{S})-3-[2-[4-[5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2,6-dimethyl-phenoxy]ethanoylamino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-~{N}-[(1~{S},2~{R})-2-oxidanyl-2,3-dihydro-1~{H}-inden-1-yl]-1,3-thiazolidine-4-carboxamide

ET5

ET5
Name:	(3~{R},6~{S})-6-(aminomethyl)-4-(1,3-oxazol-5-yl)-3-(sulfooxyamino)-3,6-dihydro-2~{H}-pyridine-1-carboxylic acid
Formula:	C10 H14 N4 O7 S
SMILES:	NC[CH]1C=C([CH](CN1C(O)=O)NO[S](O)(=O)=O)c2ocnc2
InChi:	InChI=1S/C10H14N4O7S/c11-2-6-1-7(9-3-12-5-20-9)8(4-14(6)10(15)16)13-21-22(17,18)19/h1,3,5-6,8,13H,2,4,11H2,(H,15,16)(H,17,18,19)/t6-,8-/m0/s1
Definition date:	2018-04-11
Last modified:	2019-05-17
Release date:	2019-05-22
Identifier:	(3~{R},6~{S})-6-(aminomethyl)-4-(1,3-oxazol-5-yl)-3-(sulfooxyamino)-3,6-dihydro-2~{H}-pyridine-1-carboxylic acid

EXN

EXN
Name:	[9-ethyl-7-(furan-2-yl)carbazol-3-yl]methyl-methyl-azanium
Formula:	C20 H21 N2 O
SMILES:	CCn1c2ccc(C[NH2+]C)cc2c3ccc(cc13)c4occc4
InChi:	InChI=1S/C20H20N2O/c1-3-22-18-9-6-14(13-21-2)11-17(18)16-8-7-15(12-19(16)22)20-5-4-10-23-20/h4-12,21H,3,13H2,1-2H3/p+1
Definition date:	2018-05-03
Last modified:	2019-05-17
Release date:	2019-05-22
Identifier:	[9-ethyl-7-(furan-2-yl)carbazol-3-yl]methyl-methyl-azanium

EXQ

EXQ
Name:	[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methyl-methyl-azanium
Formula:	C21 H23 N2 S
SMILES:	CCn1c2ccc(C[NH2+]C)cc2c3ccc(cc13)c4scc(C)c4
InChi:	InChI=1S/C21H22N2S/c1-4-23-19-8-5-15(12-22-3)10-18(19)17-7-6-16(11-20(17)23)21-9-14(2)13-24-21/h5-11,13,22H,4,12H2,1-3H3/p+1
Definition date:	2018-05-03
Last modified:	2019-05-17
Release date:	2019-05-22
Identifier:	[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methyl-methyl-azanium

EY2

EY2
Name:	(7-bromanyl-9-ethyl-carbazol-3-yl)methyl-methyl-azanium
Formula:	C16 H18 Br N2
SMILES:	CCn1c2ccc(C[NH2+]C)cc2c3ccc(Br)cc13
InChi:	InChI=1S/C16H17BrN2/c1-3-19-15-7-4-11(10-18-2)8-14(15)13-6-5-12(17)9-16(13)19/h4-9,18H,3,10H2,1-2H3/p+1
Definition date:	2018-05-03
Last modified:	2019-05-17
Release date:	2019-05-22
Identifier:	(7-bromanyl-9-ethyl-carbazol-3-yl)methyl-methyl-azanium

EYB

EYB
Name:	[9-ethyl-7-(1,2-oxazol-4-yl)carbazol-3-yl]methyl-methyl-azanium
Formula:	C19 H20 N3 O
SMILES:	CCn1c2ccc(C[NH2+]C)cc2c3ccc(cc13)c4conc4
InChi:	InChI=1S/C19H19N3O/c1-3-22-18-7-4-13(10-20-2)8-17(18)16-6-5-14(9-19(16)22)15-11-21-23-12-15/h4-9,11-12,20H,3,10H2,1-2H3/p+1
Definition date:	2018-05-04
Last modified:	2019-05-17
Release date:	2019-05-22
Identifier:	[9-ethyl-7-(1,2-oxazol-4-yl)carbazol-3-yl]methyl-methyl-azanium

EYE

EYE
Name:	[9-ethyl-7-(5-methylthiophen-2-yl)carbazol-3-yl]methyl-methyl-azanium
Formula:	C21 H23 N2 S
SMILES:	CCn1c2ccc(C[NH2+]C)cc2c3ccc(cc13)c4sc(C)cc4
InChi:	InChI=1S/C21H22N2S/c1-4-23-19-9-6-15(13-22-3)11-18(19)17-8-7-16(12-20(17)23)21-10-5-14(2)24-21/h5-12,22H,4,13H2,1-3H3/p+1
Definition date:	2018-05-04
Last modified:	2019-05-17
Release date:	2019-05-22
Identifier:	[9-ethyl-7-(5-methylthiophen-2-yl)carbazol-3-yl]methyl-methyl-azanium

EYQ

EYQ
Name:	~{N}-[5-methyl-4-[7-[[(2~{R})-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1~{H}-indol-3-yl]pyrimidin-2-yl]cyclopropanecarboxamide
Formula:	C25 H31 N7 O2
SMILES:	C[CH](N1CCN(C)CC1)C(=O)Nc2cccc3c2[nH]cc3c4nc(NC(=O)C5CC5)ncc4C
InChi:	InChI=1S/C25H31N7O2/c1-15-13-27-25(30-24(34)17-7-8-17)29-21(15)19-14-26-22-18(19)5-4-6-20(22)28-23(33)16(2)32-11-9-31(3)10-12-32/h4-6,13-14,16-17,26H,7-12H2,1-3H3,(H,28,33)(H,27,29,30,34)/t16-/m1/s1
Definition date:	2018-05-04
Last modified:	2019-05-17
Release date:	2019-05-22
Identifier:	~{N}-[5-methyl-4-[7-[[(2~{R})-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1~{H}-indol-3-yl]pyrimidin-2-yl]cyclopropanecarboxamide

EZ2

EZ2
Name:	~{N}-[(1~{R})-1-(4-imidazol-1-ylphenyl)ethyl]-3-(4-oxidanylidene-1~{H}-quinazolin-2-yl)propanamide
Formula:	C22 H21 N5 O2
SMILES:	C[CH](NC(=O)CCC1=NC(=O)c2ccccc2N1)c3ccc(cc3)n4ccnc4
InChi:	InChI=1S/C22H21N5O2/c1-15(16-6-8-17(9-7-16)27-13-12-23-14-27)24-21(28)11-10-20-25-19-5-3-2-4-18(19)22(29)26-20/h2-9,12-15H,10-11H2,1H3,(H,24,28)(H,25,26,29)/t15-/m1/s1
Definition date:	2018-05-08
Last modified:	2019-05-17
Release date:	2019-05-22
Identifier:	~{N}-[(1~{R})-1-(4-imidazol-1-ylphenyl)ethyl]-3-(4-oxidanylidene-1~{H}-quinazolin-2-yl)propanamide

GBV

GBV
Name:	N-(2-{4-[(2,4-dioxo-3,4-dihydro-2H-1lambda~4~,3-thiazol-5-yl)methyl]phenoxy}ethyl)-5-[(3R)-1,2-dithiolan-3-yl]pentanamide
Formula:	C20 H26 N2 O4 S3
SMILES:	C(COc1ccc(cc1)CC=2C(NC(=O)S=2)=O)NC(CCCCC3CCSS3)=O
InChi:	InChI=1S/C20H26N2O4S3/c23-18(4-2-1-3-16-9-12-27-29-16)21-10-11-26-15-7-5-14(6-8-15)13-17-19(24)22-20(25)28-17/h5-8,16,28H,1-4,9-13H2,(H,21,23)(H,22,24,25)/t16-/m1/s1
Definition date:	2018-05-18
Last modified:	2019-05-17
Release date:	2019-05-22
Identifier:	N-(2-{4-[(2,4-dioxo-3,4-dihydro-2H-1lambda~4~,3-thiazol-5-yl)methyl]phenoxy}ethyl)-5-[(3R)-1,2-dithiolan-3-yl]pentanamide

GDY

GDY
Name:	(5Z)-5-({4-[2-(thiophen-2-yl)ethoxy]phenyl}methylidene)-1,3-thiazolidine-2,4-dione
Formula:	C16 H13 N O3 S2
SMILES:	c1cc(ccc1OCCc2cccs2)[C@H]=C3C(NC(=O)S3)=O
InChi:	InChI=1S/C16H13NO3S2/c18-15-14(22-16(19)17-15)10-11-3-5-12(6-4-11)20-8-7-13-2-1-9-21-13/h1-6,9-10H,7-8H2,(H,17,18,19)
Definition date:	2018-05-18
Last modified:	2019-05-17
Release date:	2019-05-22
Identifier:	(5Z)-5-({4-[2-(thiophen-2-yl)ethoxy]phenyl}methylidene)-1,3-thiazolidine-2,4-dione

GH1

GH1
Name:	(5S)-5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione
Formula:	C19 H17 N O5 S
SMILES:	c1(ccc(cc1)CC2C(NC(=O)S2)=O)OCC(c3cccc(OC)c3)=O
InChi:	InChI=1S/C19H17NO5S/c1-24-15-4-2-3-13(10-15)16(21)11-25-14-7-5-12(6-8-14)9-17-18(22)20-19(23)26-17/h2-8,10,17H,9,11H2,1H3,(H,20,22,23)/t17-/m0/s1
Definition date:	2018-05-21
Last modified:	2019-05-17
Release date:	2019-05-22
Identifier:	(5S)-5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

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