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KEZ

KEZ
Name:	3-acetylene dicyclotyrosine
Formula:	C20 H18 N2 O4
SMILES:	Oc1ccc(C[CH]2NC(=O)[CH](Cc3ccc(O)c(c3)C#C)NC2=O)cc1
InChi:	InChI=1S/C20H18N2O4/c1-2-14-9-13(5-8-18(14)24)11-17-20(26)21-16(19(25)22-17)10-12-3-6-15(23)7-4-12/h1,3-9,16-17,23-24H,10-11H2,(H,21,26)(H,22,25)/t16-,17-/m0/s1
Definition date:	2019-05-15
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	(3~{S},6~{S})-3-[(3-ethynyl-4-oxidanyl-phenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione

D3R

D3R
Name:	~{tert}-butyl (2'~{R},3~{R})-2'-[3-[4-(hydroxymethyl)-3-methylsulfonyl-phenyl]phenyl]-2-oxidanylidene-spiro[1~{H}-indole-3,3'-pyrrolidine]-1'-carboxylate
Formula:	C30 H32 N2 O6 S
SMILES:	CC(C)(C)OC(=O)N1CC[C]2([CH]1c3cccc(c3)c4ccc(CO)c(c4)[S](C)(=O)=O)C(=O)Nc5ccccc25
InChi:	InChI=1S/C30H32N2O6S/c1-29(2,3)38-28(35)32-15-14-30(23-10-5-6-11-24(23)31-27(30)34)26(32)21-9-7-8-19(16-21)20-12-13-22(18-33)25(17-20)39(4,36)37/h5-13,16-17,26,33H,14-15,18H2,1-4H3,(H,31,34)/t26-,30-/m1/s1
Definition date:	2019-06-19
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	~{tert}-butyl (2'~{R},3~{R})-2'-[3-[4-(hydroxymethyl)-3-methylsulfonyl-phenyl]phenyl]-2-oxidanylidene-spiro[1~{H}-indole-3,3'-pyrrolidine]-1'-carboxylate

D40

D40
Name:	~{tert}-butyl (2'~{S},3~{S})-2-oxidanylidene-2'-phenyl-spiro[1~{H}-indole-3,3'-pyrrolidine]-1'-carboxylate
Formula:	C22 H24 N2 O3
SMILES:	CC(C)(C)OC(=O)N1CC[C]2([CH]1c3ccccc3)C(=O)Nc4ccccc24
InChi:	InChI=1S/C22H24N2O3/c1-21(2,3)27-20(26)24-14-13-22(18(24)15-9-5-4-6-10-15)16-11-7-8-12-17(16)23-19(22)25/h4-12,18H,13-14H2,1-3H3,(H,23,25)/t18-,22-/m0/s1
Definition date:	2019-06-20
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	~{tert}-butyl (2'~{S},3~{S})-2-oxidanylidene-2'-phenyl-spiro[1~{H}-indole-3,3'-pyrrolidine]-1'-carboxylate

D5V

D5V
Name:	(1S,2S,3S,4R,5R)-2-amino-4-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
Formula:	C12 H15 N O3 S
SMILES:	c1ccccc1SC2C(C(N)C3OC2OC3)O
InChi:	InChI=1S/C12H15NO3S/c13-9-8-6-15-12(16-8)11(10(9)14)17-7-4-2-1-3-5-7/h1-5,8-12,14H,6,13H2/t8-,9-,10+,11-,12-/m1/s1
Definition date:	2017-10-20
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	(1S,2S,3S,4R,5R)-2-amino-4-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol (non-preferred name)

D5Y

D5Y
Name:	methyl 3-(5-bromo-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-alaninate
Formula:	C8 H10 Br N3 O4
SMILES:	O=C1NC(C(=CN1CC(N)C(=O)OC)Br)=O
InChi:	InChI=1S/C8H10BrN3O4/c1-16-7(14)5(10)3-12-2-4(9)6(13)11-8(12)15/h2,5H,3,10H2,1H3,(H,11,13,15)/t5-/m0/s1
Definition date:	2017-10-20
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	methyl 3-(5-bromo-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-alaninate

OUC

OUC
Name:	(3~{S},6~{S})-3-[(2,6-dimethyl-4-oxidanyl-phenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
Formula:	C20 H22 N2 O4
SMILES:	Cc1cc(O)cc(C)c1C[CH]2NC(=O)[CH](Cc3ccc(O)cc3)NC2=O
InChi:	InChI=1S/C20H22N2O4/c1-11-7-15(24)8-12(2)16(11)10-18-20(26)21-17(19(25)22-18)9-13-3-5-14(23)6-4-13/h3-8,17-18,23-24H,9-10H2,1-2H3,(H,21,26)(H,22,25)/t17-,18-/m0/s1
Definition date:	2019-05-15
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	(3~{S},6~{S})-3-[(2,6-dimethyl-4-oxidanyl-phenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione

LRW

LRW
Name:	(~{E})-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid
Formula:	C10 H7 F3 O2
SMILES:	OC(=O)C=Cc1cccc(c1)C(F)(F)F
InChi:	InChI=1S/C10H7F3O2/c11-10(12,13)8-3-1-2-7(6-8)4-5-9(14)15/h1-6H,(H,14,15)/b5-4+
Definition date:	2019-09-03
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	(~{E})-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid

LT8

LT8
Name:	2-pyrazol-1-ylbenzoic acid
Formula:	C10 H8 N2 O2
SMILES:	OC(=O)c1ccccc1n2cccn2
InChi:	InChI=1S/C10H8N2O2/c13-10(14)8-4-1-2-5-9(8)12-7-3-6-11-12/h1-7H,(H,13,14)
Definition date:	2019-09-03
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	2-pyrazol-1-ylbenzoic acid

M1R

M1R
Name:	1-{4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one
Formula:	C30 H38 N6 O2
SMILES:	c5(N2Cc3nc(nc(N1CCN(CC1)C(CC)=O)c3CC2)OCC4N(C)CCC4)cccc6c5cccc6
InChi:	InChI=1S/C30H38N6O2/c1-3-28(37)34-16-18-35(19-17-34)29-25-13-15-36(27-12-6-9-22-8-4-5-11-24(22)27)20-26(25)31-30(32-29)38-21-23-10-7-14-33(23)2/h4-6,8-9,11-12,23H,3,7,10,13-21H2,1-2H3/t23-/m0/s1
Definition date:	2019-10-31
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	1-{4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one

M1X

M1X
Name:	{(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-[(2S)-2-fluoropropanoyl]piperazin-2-yl}acetonitrile
Formula:	C32 H37 Cl F N7 O2
SMILES:	n2c(N1CCN(C(C(C)F)=O)C(C1)CC#N)c4CCN(Cc4nc2OCC3N(C)CCC3)c5cccc6c5c(ccc6)Cl
InChi:	InChI=1S/C32H37ClFN7O2/c1-21(34)31(42)41-17-16-40(18-23(41)11-13-35)30-25-12-15-39(28-10-4-7-22-6-3-9-26(33)29(22)28)19-27(25)36-32(37-30)43-20-24-8-5-14-38(24)2/h3-4,6-7,9-10,21,23-24H,5,8,11-12,14-20H2,1-2H3/t21-,23-,24-/m0/s1
Definition date:	2019-11-01
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	{(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-[(2S)-2-fluoropropanoyl]piperazin-2-yl}acetonitrile

QH4

QH4
Name:	{(2S)-4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl}acetonitrile
Formula:	C32 H39 N7 O2
SMILES:	C(C#N)C1CN(CCN1C(=O)CC)c2nc(nc3CN(CCc23)c4c5c(ccc4)cccc5)OCC6CCCN6C
InChi:	InChI=1S/C32H39N7O2/c1-3-30(40)39-19-18-38(20-24(39)13-15-33)31-27-14-17-37(29-12-6-9-23-8-4-5-11-26(23)29)21-28(27)34-32(35-31)41-22-25-10-7-16-36(25)2/h4-6,8-9,11-12,24-25H,3,7,10,13-14,16-22H2,1-2H3/t24-,25-/m0/s1
Definition date:	2019-11-01
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	{(2S)-4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl}acetonitrile

QP1

QP1
Name:	N-{3-[(4-{4-(4-fluorophenyl)-2-[(2-methoxyethyl)sulfanyl]-1H-imidazol-5-yl}pyridin-2-yl)amino]-4-methoxyphenyl}propanamide
Formula:	C27 H28 F N5 O3 S
SMILES:	c1c(ccc(c1)F)c4c(c3cc(Nc2cc(ccc2OC)NC(CC)=O)ncc3)nc(SCCOC)n4
InChi:	InChI=1S/C27H28FN5O3S/c1-4-24(34)30-20-9-10-22(36-3)21(16-20)31-23-15-18(11-12-29-23)26-25(17-5-7-19(28)8-6-17)32-27(33-26)37-14-13-35-2/h5-12,15-16H,4,13-14H2,1-3H3,(H,29,31)(H,30,34)(H,32,33)
Definition date:	2019-12-05
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	N-{3-[(4-{4-(4-fluorophenyl)-2-[(2-methoxyethyl)sulfanyl]-1H-imidazol-5-yl}pyridin-2-yl)amino]-4-methoxyphenyl}propanamide

QP4

QP4
Name:	4-[4-(4-fluorophenyl)-2-(3-methoxypropyl)-1H-imidazol-5-yl]-2-phenyl-3H-pyrrolo[2,3-b]pyridine
Formula:	C26 H23 F N4 O
SMILES:	c5(CCCOC)nc(c3c2CC(c1ccccc1)=Nc2ncc3)c(c4ccc(cc4)F)n5
InChi:	InChI=1S/C26H23FN4O/c1-32-15-5-8-23-30-24(18-9-11-19(27)12-10-18)25(31-23)20-13-14-28-26-21(20)16-22(29-26)17-6-3-2-4-7-17/h2-4,6-7,9-14H,5,8,15-16H2,1H3,(H,30,31)
Definition date:	2019-12-05
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	4-[4-(4-fluorophenyl)-2-(3-methoxypropyl)-1H-imidazol-5-yl]-2-phenyl-3H-pyrrolo[2,3-b]pyridine

QP7

QP7
Name:	3-[4-(4-fluorophenyl)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-2-yl]propan-1-ol
Formula:	C25 H21 F N4 O
SMILES:	c5(nc(c1ccc(cc1)F)c(c4c2c(nc(c2)c3ccccc3)ncc4)n5)CCCO
InChi:	InChI=1S/C25H21FN4O/c26-18-10-8-17(9-11-18)23-24(30-22(29-23)7-4-14-31)19-12-13-27-25-20(19)15-21(28-25)16-5-2-1-3-6-16/h1-3,5-6,8-13,15,31H,4,7,14H2,(H,27,28)(H,29,30)
Definition date:	2019-12-05
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	3-[4-(4-fluorophenyl)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-2-yl]propan-1-ol

QQJ

QQJ
Name:	N-[3-({4-[4-(4-fluorophenyl)-2-(methylsulfanyl)-1H-imidazol-5-yl]pyridin-2-yl}amino)-4-methoxyphenyl]propanamide
Formula:	C25 H24 F N5 O2 S
SMILES:	c1(ccc(cc1)c4c(c3cc(Nc2c(ccc(c2)NC(=O)CC)OC)ncc3)nc(n4)SC)F
InChi:	InChI=1S/C25H24FN5O2S/c1-4-22(32)28-18-9-10-20(33-2)19(14-18)29-21-13-16(11-12-27-21)24-23(30-25(31-24)34-3)15-5-7-17(26)8-6-15/h5-14H,4H2,1-3H3,(H,27,29)(H,28,32)(H,30,31)
Definition date:	2019-12-09
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	N-[3-({4-[4-(4-fluorophenyl)-2-(methylsulfanyl)-1H-imidazol-5-yl]pyridin-2-yl}amino)-4-methoxyphenyl]propanamide

QQM

QQM
Name:	N-[3-({4-[4-(4-fluorophenyl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyridin-2-yl}amino)-4-methoxyphenyl]propanamide
Formula:	C27 H28 F N5 O3
SMILES:	c4c(ccc(c1nc(CCCO)nc1c2cc(ncc2)Nc3c(ccc(NC(CC)=O)c3)OC)c4)F
InChi:	InChI=1S/C27H28FN5O3/c1-3-25(35)30-20-10-11-22(36-2)21(16-20)31-24-15-18(12-13-29-24)27-26(17-6-8-19(28)9-7-17)32-23(33-27)5-4-14-34/h6-13,15-16,34H,3-5,14H2,1-2H3,(H,29,31)(H,30,35)(H,32,33)
Definition date:	2019-12-09
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	N-[3-({4-[4-(4-fluorophenyl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyridin-2-yl}amino)-4-methoxyphenyl]propanamide

R2H

R2H
Name:	3-fluoro dicyclotyrosine
Formula:	C18 H17 F N2 O4
SMILES:	Oc1ccc(C[CH]2NC(=O)[CH](Cc3ccc(O)c(F)c3)NC2=O)cc1
InChi:	InChI=1S/C18H17FN2O4/c19-13-7-11(3-6-16(13)23)9-15-18(25)20-14(17(24)21-15)8-10-1-4-12(22)5-2-10/h1-7,14-15,22-23H,8-9H2,(H,20,25)(H,21,24)/t14-,15-/m0/s1
Definition date:	2019-05-15
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	(3~{S},6~{S})-3-[(3-fluoranyl-4-oxidanyl-phenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione

O91

O91
Name:	[2-(4-methylphenyl)-1H-imidazol-4-yl](3,4,5-trimethoxyphenyl)methanone
Formula:	C20 H20 N2 O4
SMILES:	c1c(OC)c(c(cc1C(=O)c2cnc(n2)c3ccc(cc3)C)OC)OC
InChi:	InChI=1S/C20H20N2O4/c1-12-5-7-13(8-6-12)20-21-11-15(22-20)18(23)14-9-16(24-2)19(26-4)17(10-14)25-3/h5-11H,1-4H3,(H,21,22)
Definition date:	2019-06-18
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	[2-(4-methylphenyl)-1H-imidazol-4-yl](3,4,5-trimethoxyphenyl)methanone

Q47

Q47
Name:	3-bromo dicyclotyrosine
Formula:	C18 H17 Br N2 O4
SMILES:	Oc1ccc(C[CH]2NC(=O)[CH](Cc3ccc(O)c(Br)c3)NC2=O)cc1
InChi:	InChI=1S/C18H17BrN2O4/c19-13-7-11(3-6-16(13)23)9-15-18(25)20-14(17(24)21-15)8-10-1-4-12(22)5-2-10/h1-7,14-15,22-23H,8-9H2,(H,20,25)(H,21,24)/t14-,15-/m0/s1
Definition date:	2019-05-15
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	(3~{S},6~{S})-3-[(3-bromanyl-4-oxidanyl-phenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione

RL7

RL7
Name:	N-cyclopropyl-4-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-3-methyl-1H-pyrrole-2-carboxamide
Formula:	C17 H16 F4 N2 O
SMILES:	C(c1c(cc(cc1)C(F)(F)F)F)c3c(c(C(=O)NC2CC2)nc3)C
InChi:	InChI=1S/C17H16F4N2O/c1-9-11(8-22-15(9)16(24)23-13-4-5-13)6-10-2-3-12(7-14(10)18)17(19,20)21/h2-3,7-8,13,22H,4-6H2,1H3,(H,23,24)
Definition date:	2020-02-14
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	N-cyclopropyl-4-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-3-methyl-1H-pyrrole-2-carboxamide

RLA

RLA
Name:	ethyl 3,5-dimethyl-4-{[4-(trifluoromethyl)phenyl]methyl}-1H-pyrrole-2-carboxylate
Formula:	C17 H18 F3 N O2
SMILES:	c1(ccc(cc1)Cc2c(nc(C(OCC)=O)c2C)C)C(F)(F)F
InChi:	InChI=1S/C17H18F3NO2/c1-4-23-16(22)15-10(2)14(11(3)21-15)9-12-5-7-13(8-6-12)17(18,19)20/h5-8,21H,4,9H2,1-3H3
Definition date:	2020-02-14
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	ethyl 3,5-dimethyl-4-{[4-(trifluoromethyl)phenyl]methyl}-1H-pyrrole-2-carboxylate

NQE

NQE
Name:	2-[(1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)amino]pyridine-3-carbonitrile
Formula:	C15 H13 N5 O
SMILES:	CN1C(=O)N(C)c2cc(Nc3ncccc3C#N)ccc12
InChi:	InChI=1S/C15H13N5O/c1-19-12-6-5-11(8-13(12)20(2)15(19)21)18-14-10(9-16)4-3-7-17-14/h3-8H,1-2H3,(H,17,18)
Definition date:	2019-12-11
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	2-[(1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)amino]pyridine-3-carbonitrile

NQH

NQH
Name:	2-chloranyl-4-(cyclopropylmethylamino)pyridine-3-carbonitrile
Formula:	C10 H10 Cl N3
SMILES:	Clc1nccc(NCC2CC2)c1C#N
InChi:	InChI=1S/C10H10ClN3/c11-10-8(5-12)9(3-4-13-10)14-6-7-1-2-7/h3-4,7H,1-2,6H2,(H,13,14)
Definition date:	2019-12-11
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	2-chloranyl-4-(cyclopropylmethylamino)pyridine-3-carbonitrile

NQK

NQK
Name:	2-chloranyl-4-[(1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)amino]pyridine-3-carbonitrile
Formula:	C15 H12 Cl N5 O
SMILES:	CN1C(=O)N(C)c2cc(Nc3ccnc(Cl)c3C#N)ccc12
InChi:	InChI=1S/C15H12ClN5O/c1-20-12-4-3-9(7-13(12)21(2)15(20)22)19-11-5-6-18-14(16)10(11)8-17/h3-7H,1-2H3,(H,18,19)
Definition date:	2019-12-11
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	2-chloranyl-4-[(1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)amino]pyridine-3-carbonitrile

NQN

NQN
Name:	2-chloranyl-4-[[1-methyl-3-[(3~{R})-3-oxidanylbutyl]-2-oxidanylidene-benzimidazol-5-yl]amino]pyridine-3-carbonitrile
Formula:	C18 H18 Cl N5 O2
SMILES:	C[CH](O)CCN1C(=O)N(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12
InChi:	InChI=1S/C18H18ClN5O2/c1-11(25)6-8-24-16-9-12(3-4-15(16)23(2)18(24)26)22-14-5-7-21-17(19)13(14)10-20/h3-5,7,9,11,25H,6,8H2,1-2H3,(H,21,22)/t11-/m1/s1
Definition date:	2019-12-11
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	2-chloranyl-4-[[1-methyl-3-[(3~{R})-3-oxidanylbutyl]-2-oxidanylidene-benzimidazol-5-yl]amino]pyridine-3-carbonitrile

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