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L3K

L3K
Name:	4-(2-bromoethyl)benzoic acid
Formula:	C9 H9 Br O2
SMILES:	BrCCc1ccc(cc1)C(=O)O
InChi:	InChI=1S/C9H9BrO2/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4H,5-6H2,(H,11,12)
Definition date:	2022-02-25
Last modified:	2023-03-10
Release date:	2023-03-15
Identifier:	4-(2-bromoethyl)benzoic acid

L4I

L4I
Name:	4-(2-chloroethyl)benzoic acid
Formula:	C9 H9 Cl O2
SMILES:	ClCCc1ccc(cc1)C(=O)O
InChi:	InChI=1S/C9H9ClO2/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4H,5-6H2,(H,11,12)
Definition date:	2022-02-28
Last modified:	2023-03-10
Release date:	2023-03-15
Identifier:	4-(2-chloroethyl)benzoic acid

LE8

LE8
Name:	2-chloro-4-({5-[(2,6-difluorophenyl)methyl]-1,3-oxazol-2-yl}amino)benzonitrile
Formula:	C17 H10 Cl F2 N3 O
SMILES:	Fc1cccc(F)c1Cc1cnc(Nc2cc(Cl)c(C#N)cc2)o1
InChi:	InChI=1S/C17H10ClF2N3O/c18-14-6-11(5-4-10(14)8-21)23-17-22-9-12(24-17)7-13-15(19)2-1-3-16(13)20/h1-6,9H,7H2,(H,22,23)
Definition date:	2022-03-04
Last modified:	2023-03-10
Release date:	2023-03-15
Identifier:	2-chloro-4-({5-[(2,6-difluorophenyl)methyl]-1,3-oxazol-2-yl}amino)benzonitrile

LXI

LXI
Name:	5'-O-[(R)-(2-amino-1H-imidazol-1-yl)(sulfanyl)phosphoryl]guanosine
Formula:	C13 H17 N8 O6 P S
SMILES:	Nc1nccn1P(=O)(S)OCC1OC(n2cnc3c2N=C(N)NC3=O)C(O)C1O
InChi:	InChI=1S/C13H17N8O6PS/c14-12-18-9-6(10(24)19-12)17-4-20(9)11-8(23)7(22)5(27-11)3-26-28(25,29)21-2-1-16-13(21)15/h1-2,4-5,7-8,11,22-23H,3H2,(H2,15,16)(H,25,29)(H3,14,18,19,24)/t5-,7-,8-,11-,28-/m1/s1
Definition date:	2022-03-09
Last modified:	2023-03-10
Release date:	2023-03-15
Identifier:	5'-O-[(R)-(2-amino-1H-imidazol-1-yl)(sulfanyl)phosphoryl]guanosine

LXR

LXR
Name:	5'-O-[(S)-(2-amino-1H-imidazol-1-yl)(hydroxy)phosphoryl]adenosine
Formula:	C13 H17 N8 O6 P
SMILES:	Nc1nccn1P(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChi:	InChI=1S/C13H17N8O6P/c14-10-7-11(18-4-17-10)20(5-19-7)12-9(23)8(22)6(27-12)3-26-28(24,25)21-2-1-16-13(21)15/h1-2,4-6,8-9,12,22-23H,3H2,(H2,15,16)(H,24,25)(H2,14,17,18)/t6-,8-,9-,12-/m1/s1
Definition date:	2022-03-09
Last modified:	2023-03-10
Release date:	2023-03-15
Identifier:	5'-O-[(S)-(2-amino-1H-imidazol-1-yl)(hydroxy)phosphoryl]adenosine

M2I

M2I
Name:	[(3S)-3-(1H-tetrazol-5-yl)-2,3-dihydro-1H-indol-1-yl][3-(trifluoromethyl)phenyl]methanone
Formula:	C17 H12 F3 N5 O
SMILES:	FC(F)(F)c1cccc(c1)C(=O)N1CC(c2nnn[NH]2)c2ccccc12
InChi:	InChI=1S/C17H12F3N5O/c18-17(19,20)11-5-3-4-10(8-11)16(26)25-9-13(15-21-23-24-22-15)12-6-1-2-7-14(12)25/h1-8,13H,9H2,(H,21,22,23,24)/t13-/m1/s1
Definition date:	2022-03-11
Last modified:	2023-03-10
Release date:	2023-03-15
Identifier:	[(3S)-3-(1H-tetrazol-5-yl)-2,3-dihydro-1H-indol-1-yl][3-(trifluoromethyl)phenyl]methanone

M53

M53
Name:	tert-butyl {(3R)-3-[(1H-tetrazol-5-yl)carbamoyl]-1-[3-(trifluoromethyl)benzoyl]-2,3-dihydro-1H-indol-3-yl}carbamate
Formula:	C23 H22 F3 N7 O4
SMILES:	O=C(Nc1nnn[NH]1)C1(NC(=O)OC(C)(C)C)CN(C(=O)c2cccc(c2)C(F)(F)F)c2ccccc21
InChi:	InChI=1S/C23H22F3N7O4/c1-21(2,3)37-20(36)28-22(18(35)27-19-29-31-32-30-19)12-33(16-10-5-4-9-15(16)22)17(34)13-7-6-8-14(11-13)23(24,25)26/h4-11H,12H2,1-3H3,(H,28,36)(H2,27,29,30,31,32,35)/t22-/m0/s1
Definition date:	2022-03-14
Last modified:	2023-03-10
Release date:	2023-03-15
Identifier:	tert-butyl {(3R)-3-[(1H-tetrazol-5-yl)carbamoyl]-1-[3-(trifluoromethyl)benzoyl]-2,3-dihydro-1H-indol-3-yl}carbamate

M63

M63
Name:	(6S,9R,19S,22R)-N-{[4-(aminomethyl)phenyl]methyl}-22-[(3-chlorobenzene-1-sulfonyl)amino]-3,12,21-trioxo-2,6,9,13,20-pentaazatetracyclo[22.2.2.2~6,9~.2~14,17~]dotriaconta-1(26),14,16,24,27,29-hexaene-19-carboxamide
Formula:	C42 H49 Cl N8 O6 S
SMILES:	NCc1ccc(cc1)CNC(=O)C1Cc2ccc(NC(=O)CCN3CCN(CCC(=O)Nc4ccc(CC(NS(=O)(=O)c5cccc(Cl)c5)C(=O)N1)cc4)CC3)cc2
InChi:	InChI=1S/C42H49ClN8O6S/c43-33-2-1-3-36(26-33)58(56,57)49-38-25-30-10-14-35(15-11-30)47-40(53)17-19-51-22-20-50(21-23-51)18-16-39(52)46-34-12-8-29(9-13-34)24-37(48-42(38)55)41(54)45-28-32-6-4-31(27-44)5-7-32/h1-15,26,37-38,49H,16-25,27-28,44H2,(H,45,54)(H,46,52)(H,47,53)(H,48,55)/t37-,38+/m0/s1
Definition date:	2022-03-14
Last modified:	2023-03-10
Release date:	2023-03-15
Identifier:	(6S,9R,19S,22R)-N-{[4-(aminomethyl)phenyl]methyl}-22-[(3-chlorobenzene-1-sulfonyl)amino]-3,12,21-trioxo-2,6,9,13,20-pentaazatetracyclo[22.2.2.2~6,9~.2~14,17~]dotriaconta-1(26),14,16,24,27,29-hexaene-19-carboxamide

7NR

7NR
Name:	9-Hydroxyoctadecanoic acid
Formula:	C18 H36 O3
SMILES:	CCCCCCCCC[CH](O)CCCCCCCC(O)=O
InChi:	InChI=1S/C18H36O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/t17-/m0/s1
Synonyms:	9-Hydroxystearic acid
Definition date:	2023-02-16
Last modified:	2023-03-10
Release date:	2023-03-15
Identifier:	(9~{S})-9-oxidanyloctadecanoic acid

OI2

OI2
Name:	(2E,4E,6Z,8E)-8-{3-[(2S)-butan-2-yl]-2-(3-methylbutyl)cyclohex-2-en-1-ylidene}-3,7-dimethylocta-2,4,6-trienoic acid
Formula:	C25 H38 O2
SMILES:	CCC(C)C=1CCCC(=C/C(/C)=CC=CC(C)=CC(=O)O)C=1CCC(C)C
InChi:	InChI=1S/C25H38O2/c1-7-21(6)23-13-9-12-22(24(23)15-14-18(2)3)16-19(4)10-8-11-20(5)17-25(26)27/h8,10-11,16-18,21H,7,9,12-15H2,1-6H3,(H,26,27)/b11-8+,19-10-,20-17+,22-16+/t21-/m0/s1
Definition date:	2022-05-03
Last modified:	2023-03-10
Release date:	2023-03-15
Identifier:	(2E,4E,6Z,8E)-8-{3-[(2S)-butan-2-yl]-2-(3-methylbutyl)cyclohex-2-en-1-ylidene}-3,7-dimethylocta-2,4,6-trienoic acid

OI5

OI5
Name:	(2E,4E,6Z,8E)-3,7-dimethyl-8-[2-(3-methylbutyl)-3-propylcyclohex-2-en-1-ylidene]octa-2,4,6-trienoic acid
Formula:	C24 H36 O2
SMILES:	CCCC=1CCCC(=C/C(/C)=CC=CC(C)=CC(=O)O)C=1CCC(C)C
InChi:	InChI=1S/C24H36O2/c1-6-9-21-12-8-13-22(23(21)15-14-18(2)3)16-19(4)10-7-11-20(5)17-24(25)26/h7,10-11,16-18H,6,8-9,12-15H2,1-5H3,(H,25,26)/b11-7+,19-10-,20-17+,22-16+
Definition date:	2022-05-03
Last modified:	2023-03-10
Release date:	2023-03-15
Identifier:	(2E,4E,6Z,8E)-3,7-dimethyl-8-[2-(3-methylbutyl)-3-propylcyclohex-2-en-1-ylidene]octa-2,4,6-trienoic acid

05A

05A
Name:	[(1R,3R,4R,7S)-3-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-7-[2-[[(1S,3R,4R,7S)-3-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-7-oxidanyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methylamino]-2-oxidanylidene-ethyl]-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl dihydrogen phosphate
Formula:	C24 H30 N5 O14 P
SMILES:	CC1=CN([CH]2O[C]3(CNC(=O)C[CH]4[CH]5OC[C]4(CO[P](O)(O)=O)O[CH]5N6C=C(C)C(=O)NC6=O)CO[CH]2[CH]3O)C(=O)NC1=O
InChi:	InChI=1S/C24H30N5O14P/c1-10-4-28(21(34)26-17(10)32)19-14-12(24(43-19,8-39-14)9-41-44(36,37)38)3-13(30)25-6-23-7-40-15(16(23)31)20(42-23)29-5-11(2)18(33)27-22(29)35/h4-5,12,14-16,19-20,31H,3,6-9H2,1-2H3,(H,25,30)(H,26,32,34)(H,27,33,35)(H2,36,37,38)/t12-,14+,15+,16-,19+,20+,23-,24+/m0/s1
Definition date:	2021-05-28
Last modified:	2023-03-09
Release date:	2022-08-03
Identifier:	[(1~{R},3~{R},4~{R},7~{S})-3-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-7-[2-[[(1~{S},3~{R},4~{R},7~{S})-3-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-7-oxidanyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methylamino]-2-oxidanylidene-ethyl]-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl dihydrogen phosphate

05H

05H
Name:	[(1R,3R,4R,7S)-3-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-7-[2-[[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methylamino]-2-oxidanylidene-ethyl]-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl dihydrogen phosphate
Formula:	C23 H30 N5 O13 P
SMILES:	CC1=CN([CH]2C[CH](O)[CH](CNC(=O)C[CH]3[CH]4OC[C]3(CO[P](O)(O)=O)O[CH]4N5C=C(C)C(=O)NC5=O)O2)C(=O)NC1=O
InChi:	InChI=1S/C23H30N5O13P/c1-10-6-27(21(33)25-18(10)31)16-4-13(29)14(40-16)5-24-15(30)3-12-17-20(28-7-11(2)19(32)26-22(28)34)41-23(12,8-38-17)9-39-42(35,36)37/h6-7,12-14,16-17,20,29H,3-5,8-9H2,1-2H3,(H,24,30)(H,25,31,33)(H,26,32,34)(H2,35,36,37)/t12-,13-,14+,16+,17+,20+,23+/m0/s1
Definition date:	2021-05-28
Last modified:	2023-03-09
Release date:	2022-08-03
Identifier:	[(1~{R},3~{R},4~{R},7~{S})-3-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-7-[2-[[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methylamino]-2-oxidanylidene-ethyl]-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl dihydrogen phosphate

05K

05K
Name:	[(2S,3R,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-[2-[[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methylamino]-2-oxidanylidene-ethyl]oxolan-2-yl]methyl dihydrogen phosphate
Formula:	C22 H30 N5 O12 P
SMILES:	CC1=CN([CH]2C[CH](O)[CH](CNC(=O)C[CH]3C[CH](O[CH]3CO[P](O)(O)=O)N4C=C(C)C(=O)NC4=O)O2)C(=O)NC1=O
InChi:	InChI=1S/C22H30N5O12P/c1-10-7-26(21(32)24-19(10)30)17-4-12(15(39-17)9-37-40(34,35)36)3-16(29)23-6-14-13(28)5-18(38-14)27-8-11(2)20(31)25-22(27)33/h7-8,12-15,17-18,28H,3-6,9H2,1-2H3,(H,23,29)(H,24,30,32)(H,25,31,33)(H2,34,35,36)/t12-,13-,14+,15+,17+,18+/m0/s1
Definition date:	2021-05-28
Last modified:	2023-03-09
Release date:	2022-08-03
Identifier:	[(2~{S},3~{R},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-[2-[[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methylamino]-2-oxidanylidene-ethyl]oxolan-2-yl]methyl dihydrogen phosphate

QPF

QPF
Name:	1-methoxy-3,8-bis(oxidanyl)anthracene-9,10-dione
Formula:	C15 H10 O5
SMILES:	COc1cc(O)cc2C(=O)c3cccc(O)c3C(=O)c12
InChi:	InChI=1S/C15H10O5/c1-20-11-6-7(16)5-9-13(11)15(19)12-8(14(9)18)3-2-4-10(12)17/h2-6,16-17H,1H3
Definition date:	2022-11-10
Last modified:	2023-03-03
Release date:	2023-03-08
Identifier:	1-methoxy-3,8-bis(oxidanyl)anthracene-9,10-dione

QPO

QPO
Name:	3-methoxy-1,8-bis(oxidanyl)anthracene-9,10-dione
Formula:	C15 H10 O5
SMILES:	COc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1
InChi:	InChI=1S/C15H10O5/c1-20-7-5-9-13(11(17)6-7)15(19)12-8(14(9)18)3-2-4-10(12)16/h2-6,16-17H,1H3
Definition date:	2022-11-10
Last modified:	2023-03-03
Release date:	2023-03-08
Identifier:	3-methoxy-1,8-bis(oxidanyl)anthracene-9,10-dione

TKF

TKF
Name:	(3S)-N-[(1-benzothiophen-5-yl)methyl]-1-{2-[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidine-3-carboxamide
Formula:	C27 H23 F3 N6 O S
SMILES:	FC(F)(F)c1ccc(cc1)n1cc2c(n1)ncnc2N1CCCC(C1)C(=O)NCc1cc2ccsc2cc1
InChi:	InChI=1S/C27H23F3N6OS/c28-27(29,30)20-4-6-21(7-5-20)36-15-22-24(34-36)32-16-33-25(22)35-10-1-2-19(14-35)26(37)31-13-17-3-8-23-18(12-17)9-11-38-23/h3-9,11-12,15-16,19H,1-2,10,13-14H2,(H,31,37)/t19-/m0/s1
Definition date:	2022-07-26
Last modified:	2023-03-03
Release date:	2023-03-08
Identifier:	(3S)-N-[(1-benzothiophen-5-yl)methyl]-1-{2-[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidine-3-carboxamide

T6B

T6B
Name:	[5-(1-methylpyrrolo[2,3-b]pyridin-4-yl)furan-2-yl]-morpholin-4-yl-methanone
Formula:	C17 H17 N3 O3
SMILES:	Cn1ccc2c(ccnc12)c3oc(cc3)C(=O)N4CCOCC4
InChi:	InChI=1S/C17H17N3O3/c1-19-7-5-13-12(4-6-18-16(13)19)14-2-3-15(23-14)17(21)20-8-10-22-11-9-20/h2-7H,8-11H2,1H3
Synonyms:	1-methyl-4-[5-(morpholin-4-ylcarbonyl)-2-furyl]-1H-pyrrolo[2,3-b]pyridine
Definition date:	2022-12-21
Last modified:	2023-03-03
Release date:	2023-03-08
Identifier:	[5-(1-methylpyrrolo[2,3-b]pyridin-4-yl)furan-2-yl]-morpholin-4-yl-methanone

WIH

WIH
Name:	5-(4-methoxyphenyl)-1H-tetrazole
Formula:	C8 H8 N4 O
SMILES:	COc1ccc(cc1)c1nnn[NH]1
InChi:	InChI=1S/C8H8N4O/c1-13-7-4-2-6(3-5-7)8-9-11-12-10-8/h2-5H,1H3,(H,9,10,11,12)
Definition date:	2022-09-13
Last modified:	2023-03-03
Release date:	2023-03-08
Identifier:	5-(4-methoxyphenyl)-1H-tetrazole

RJU

RJU
Name:	Mn-Mo(6)-N(2)-O(24)-C(8) cluster
Formula:	C8 H16 Mn Mo6 N2 O24
SMILES:	NC12C[O++]34[Mn]5678[O++]9(C1)[Mo]%10%11([O-])([O-])O[Mo]3%12([O-])([O-])O[Mo]4%13([O-])([O-])O[Mo]%14%15([O-])([O-])O[Mo]%16([O-])([O-])(O[Mo]9([O-])([O-])(O%10)[O++]5%16CC(N)(C[O++]6%11%12)C[O++]7%13%14)[O++]8%15C2
InChi:	InChI=1S/2C4H8NO3.Mn.6Mo.18O/c2*5-4(1-6,2-7)3-8
Synonyms:	amine-functionalised Anderson-Evans polyoxometalate
Definition date:	2022-11-30
Last modified:	2023-03-03
Release date:	2023-03-08
Identifier:	1,1,3,3,15,15,17,17,19,19,21,21-dodecakis(oxidanylidene)-2,4$l^{4},8$l^{4},10$l^{4},14$l^{4},16,18,20,22,23$l^{4},25$l^{4},27-dodecaoxa-9$l^{6}-mangana-1$l^{8},3$l^{8},15$l^{8},17$l^{8},19$l^{8},21$l^{8}-hexamolybdahexadecacyclo[10.10.2.2^{6,15}.1^{3,15}.0^{1,4}.0^{3,14}.0^{4,9}.0^{8,19}.0^{8,21}.0^{9,14}.0^{9,23}.0^{10,17}.0^{10,19}.0^{21,23}.0^{9,25}.0^{17,25}]heptacosane-6,12-diamine

WIK

WIK
Name:	(5P)-5-(4'-methyl[1,1'-biphenyl]-2-yl)-1H-tetrazole
Formula:	C14 H12 N4
SMILES:	Cc1ccc(cc1)c1ccccc1c1nnn[NH]1
InChi:	InChI=1S/C14H12N4/c1-10-6-8-11(9-7-10)12-4-2-3-5-13(12)14-15-17-18-16-14/h2-9H,1H3,(H,15,16,17,18)
Definition date:	2022-09-13
Last modified:	2023-03-03
Release date:	2023-03-08
Identifier:	(5P)-5-(4'-methyl[1,1'-biphenyl]-2-yl)-1H-tetrazole

WJK

WJK
Name:	(2S)-2-ethyl-4-{[(2'M)-2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine
Formula:	C23 H22 N6 O
SMILES:	CCC1CN(Cc2ccc(cc2)c2ccccc2c2nnn[NH]2)c2ncccc2O1
InChi:	InChI=1S/C23H22N6O/c1-2-18-15-29(23-21(30-18)8-5-13-24-23)14-16-9-11-17(12-10-16)19-6-3-4-7-20(19)22-25-27-28-26-22/h3-13,18H,2,14-15H2,1H3,(H,25,26,27,28)/t18-/m0/s1
Definition date:	2022-09-14
Last modified:	2023-03-03
Release date:	2023-03-08
Identifier:	(2S)-2-ethyl-4-{[(2'M)-2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine

RLD

RLD
Name:	2-methyl-6-[7-(piperidine-1-carbonyl)quinoxalin-2-yl]isoquinolin-1(2H)-one
Formula:	C24 H22 N4 O2
SMILES:	C5CCN(C(c4ccc3c(nc(c2ccc1C(=O)N(C=Cc1c2)C)cn3)c4)=O)CC5
InChi:	InChI=1S/C24H22N4O2/c1-27-12-9-16-13-17(5-7-19(16)24(27)30)22-15-25-20-8-6-18(14-21(20)26-22)23(29)28-10-3-2-4-11-28/h5-9,12-15H,2-4,10-11H2,1H3
Definition date:	2020-02-14
Last modified:	2023-03-03
Release date:	2023-03-08
Identifier:	2-methyl-6-[7-(piperidine-1-carbonyl)quinoxalin-2-yl]isoquinolin-1(2H)-one

TO0

TO0
Name:	(4S)-4-[2-(2-{4-[(2E)-4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobut-2-en-1-yl]piperazin-1-yl}ethoxy)acetamido]-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide unbound form
Formula:	C61 H79 N13 O7
SMILES:	CC(NC)C(=O)NC(C1CCCCC1)C(=O)N1CC(CC1C(=O)NC1CCCc2ccccc21)NC(=O)COCCN1CCN(CC1)CC=CC(=O)N1CCCC(C1)n1nc(c2c(N)ncnc21)c1ccc(Oc2ccccc2)cc1
InChi:	InChI=1S/C61H79N13O7/c1-41(63-2)59(77)68-56(43-15-5-3-6-16-43)61(79)73-37-45(36-51(73)60(78)67-50-22-11-17-42-14-9-10-21-49(42)50)66-52(75)39-80-35-34-71-32-30-70(31-33-71)28-13-23-53(76)72-29-12-18-46(38-72)74-58-54(57(62)64-40-65-58)55(69-74)44-24-26-48(27-25-44)81-47-19-7-4-8-20-47/h4,7-10,13-14,19-21,23-27,40-41,43,45-46,50-51,56,63H,3,5-6,11-12,15-18,22,28-39H2,1-2H3,(H,66,75)(H,67,78)(H,68,77)(H2,62,64,65)/b23-13+/t41-,45-,46+,50+,51-,56-/m0/s1
Definition date:	2022-07-27
Last modified:	2023-03-03
Release date:	2023-03-08
Identifier:	(4S)-4-[2-(2-{4-[(2E)-4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobut-2-en-1-yl]piperazin-1-yl}ethoxy)acetamido]-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide

QTX

QTX
Name:	~{N}-[3,5-bis(chloranyl)phenyl]-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
Formula:	C25 H19 Cl2 N7 O
SMILES:	Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cc(Cl)cc(Cl)c4)nc(nc12)c5cccnc5
InChi:	InChI=1S/C25H19Cl2N7O/c1-14-5-6-15(25(35)30-19-10-17(26)9-18(27)11-19)8-21(14)31-23-20-13-29-34(2)24(20)33-22(32-23)16-4-3-7-28-12-16/h3-13H,1-2H3,(H,30,35)(H,31,32,33)
Definition date:	2022-11-15
Last modified:	2023-03-03
Release date:	2023-03-08
Identifier:	~{N}-[3,5-bis(chloranyl)phenyl]-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide

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