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86K

86K
Name:	2-[methyl(phenyl)amino]-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydropyridin-1(2H)-yl]ethan-1-one
Formula:	C21 H22 N4 O
SMILES:	O=C(CN(C)c1ccccc1)N1CC=C(CC1)c1c[NH]c2ncccc12
InChi:	InChI=1S/C21H22N4O/c1-24(17-6-3-2-4-7-17)15-20(26)25-12-9-16(10-13-25)19-14-23-21-18(19)8-5-11-22-21/h2-9,11,14H,10,12-13,15H2,1H3,(H,22,23)
Definition date:	2021-09-08
Last modified:	2022-09-30
Release date:	2022-10-05
Identifier:	2-[methyl(phenyl)amino]-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydropyridin-1(2H)-yl]ethan-1-one

87A

87A
Name:	N-(1-fluorocyclopropane-1-carbonyl)-3-methyl-L-valyl-(4R)-N-{[2-{2-[4-({4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl}methyl)phenoxy]ethoxy}-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-4-hydroxy-L-prolinamide
Formula:	C49 H58 F N9 O7 S
SMILES:	FC1(CC1)C(=O)NC(C(=O)N1CC(O)CC1C(=O)NCc1ccc(cc1OCCOc1ccc(CN2CCN(CC2)c2cc(nnc2N)c2ccccc2O)cc1)c1scnc1C)C(C)(C)C
InChi:	InChI=1S/C49H58FN9O7S/c1-30-42(67-29-53-30)32-11-12-33(26-52-45(62)39-24-34(60)28-59(39)46(63)43(48(2,3)4)54-47(64)49(50)15-16-49)41(23-32)66-22-21-65-35-13-9-31(10-14-35)27-57-17-19-58(20-18-57)38-25-37(55-56-44(38)51)36-7-5-6-8-40(36)61/h5-14,23,25,29,34,39,43,60-61H,15-22,24,26-28H2,1-4H3,(H2,51,56)(H,52,62)(H,54,64)/t34-,39+,43-/m1/s1
Synonyms:	ACBi1
Definition date:	2021-09-09
Last modified:	2022-09-30
Release date:	2022-10-05
Identifier:	N-(1-fluorocyclopropane-1-carbonyl)-3-methyl-L-valyl-(4R)-N-{[2-{2-[4-({4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl}methyl)phenoxy]ethoxy}-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-4-hydroxy-L-prolinamide

8AI

8AI
Name:	2-[(4-fluorophenyl)methyl]-2-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),3(7)-dien-8-imine
Formula:	C18 H19 F N2
SMILES:	Fc1ccc(CN2C3=C(CCC3)C(=N)C4=C2CCC4)cc1
InChi:	InChI=1S/C18H19FN2/c19-13-9-7-12(8-10-13)11-21-16-5-1-3-14(16)18(20)15-4-2-6-17(15)21/h7-10,20H,1-6,11H2
Definition date:	2021-12-01
Last modified:	2022-09-30
Release date:	2022-10-05
Identifier:	2-[(4-fluorophenyl)methyl]-2-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),3(7)-dien-8-imine

8AT

8AT
Name:	1,2-dimethylquinolin-4-imine
Formula:	C11 H12 N2
SMILES:	CN1C(=CC(=N)c2ccccc12)C
InChi:	InChI=1S/C11H12N2/c1-8-7-10(12)9-5-3-4-6-11(9)13(8)2/h3-7,12H,1-2H3/b12-10+
Definition date:	2021-12-01
Last modified:	2022-09-30
Release date:	2022-10-05
Identifier:	1,2-dimethylquinolin-4-imine

NUN

NUN
Name:	1-[(benzo[h]quinazolin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one
Formula:	C18 H18 N2 O S
SMILES:	CC(C)(C)C(=O)CSc1nc2c3ccccc3ccc2cn1
InChi:	InChI=1S/C18H18N2OS/c1-18(2,3)15(21)11-22-17-19-10-13-9-8-12-6-4-5-7-14(12)16(13)20-17/h4-10H,11H2,1-3H3
Definition date:	2022-04-08
Last modified:	2022-09-30
Release date:	2022-10-05
Identifier:	1-[(benzo[h]quinazolin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one

NUU

NUU
Name:	1-{[(10aP)-5,6-dihydropyrido[2,3-h]quinazolin-2-yl]sulfanyl}-3,3-dimethylbutan-2-one
Formula:	C17 H19 N3 O S
SMILES:	CC(C)(C)C(=O)CSc1nc2c(CCc3ncccc32)cn1
InChi:	InChI=1S/C17H19N3OS/c1-17(2,3)14(21)10-22-16-19-9-11-6-7-13-12(15(11)20-16)5-4-8-18-13/h4-5,8-9H,6-7,10H2,1-3H3
Definition date:	2022-04-08
Last modified:	2022-09-30
Release date:	2022-10-05
Identifier:	1-{[(10aP)-5,6-dihydropyrido[2,3-h]quinazolin-2-yl]sulfanyl}-3,3-dimethylbutan-2-one

NV3

NV3
Name:	1-[(9-chlorobenzo[h]quinazolin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one
Formula:	C18 H17 Cl N2 O S
SMILES:	CC(C)(C)C(=O)CSc1nc2c3cc(Cl)ccc3ccc2cn1
InChi:	InChI=1S/C18H17ClN2OS/c1-18(2,3)15(22)10-23-17-20-9-12-5-4-11-6-7-13(19)8-14(11)16(12)21-17/h4-9H,10H2,1-3H3
Definition date:	2022-04-11
Last modified:	2022-09-30
Release date:	2022-10-05
Identifier:	1-[(9-chlorobenzo[h]quinazolin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one

NVF

NVF
Name:	1-{[(9aM)-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]sulfanyl}-3,3-dimethylbutan-2-one
Formula:	C16 H18 N2 O S2
SMILES:	CC(C)(C)C(=O)CSc1ncc2CCc3sccc3c2n1
InChi:	InChI=1S/C16H18N2OS2/c1-16(2,3)13(19)9-21-15-17-8-10-4-5-12-11(6-7-20-12)14(10)18-15/h6-8H,4-5,9H2,1-3H3
Definition date:	2022-04-11
Last modified:	2022-09-30
Release date:	2022-10-05
Identifier:	1-{[(9aM)-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]sulfanyl}-3,3-dimethylbutan-2-one

8KF

8KF
Name:	2-[(9H-carbazol-3-yl)amino]-5-(trifluoromethyl)benzoic acid
Formula:	C20 H13 F3 N2 O2
SMILES:	FC(F)(F)c1ccc(Nc2cc3c4ccccc4[NH]c3cc2)c(c1)C(=O)O
InChi:	InChI=1S/C20H13F3N2O2/c21-20(22,23)11-5-7-18(15(9-11)19(26)27)24-12-6-8-17-14(10-12)13-3-1-2-4-16(13)25-17/h1-10,24-25H,(H,26,27)
Definition date:	2021-09-22
Last modified:	2022-09-30
Release date:	2022-10-05
Identifier:	2-[(9H-carbazol-3-yl)amino]-5-(trifluoromethyl)benzoic acid

8KQ

8KQ
Name:	2-{[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino}-5-(trifluoromethyl)benzoic acid
Formula:	C20 H17 F3 N2 O2
SMILES:	FC(F)(F)c1ccc(NC2Cc3c4ccccc4[NH]c3CC2)c(c1)C(=O)O
InChi:	InChI=1S/C20H17F3N2O2/c21-20(22,23)11-5-7-18(15(9-11)19(26)27)24-12-6-8-17-14(10-12)13-3-1-2-4-16(13)25-17/h1-5,7,9,12,24-25H,6,8,10H2,(H,26,27)/t12-/m1/s1
Definition date:	2021-09-22
Last modified:	2022-09-30
Release date:	2022-10-05
Identifier:	2-{[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino}-5-(trifluoromethyl)benzoic acid

PWL

PWL
Name:	6-bromo-1H-pyrrolo[3,2-b]pyridin-5-amine
Formula:	C7 H6 Br N3
SMILES:	Brc1cc2[NH]ccc2nc1N
InChi:	InChI=1S/C7H6BrN3/c8-4-3-6-5(1-2-10-6)11-7(4)9/h1-3,10H,(H2,9,11)
Definition date:	2022-05-31
Last modified:	2022-09-30
Release date:	2022-10-05
Identifier:	6-bromo-1H-pyrrolo[3,2-b]pyridin-5-amine

PWX

PWX
Name:	7-chloro-1-methyl-1H-benzimidazol-2-amine
Formula:	C8 H8 Cl N3
SMILES:	Clc1cccc2nc(N)n(C)c12
InChi:	InChI=1S/C8H8ClN3/c1-12-7-5(9)3-2-4-6(7)11-8(12)10/h2-4H,1H3,(H2,10,11)
Definition date:	2022-05-31
Last modified:	2022-09-30
Release date:	2022-10-05
Identifier:	7-chloro-1-methyl-1H-benzimidazol-2-amine

1IX

1IX
Name:	(~{S})-[2-chloranyl-4-fluoranyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol
Formula:	C24 H21 Cl F N5 O3
SMILES:	COc1ccc(nn1)[CH](O)c2cc(c(F)cc2Cl)c3ncnc4cc(ccc34)N5CCOCC5
InChi:	InChI=1S/C24H21ClFN5O3/c1-33-22-5-4-20(29-30-22)24(32)16-11-17(19(26)12-18(16)25)23-15-3-2-14(10-21(15)27-13-28-23)31-6-8-34-9-7-31/h2-5,10-13,24,32H,6-9H2,1H3/t24-/m0/s1
Synonyms:	Nedisertib
Definition date:	2021-06-11
Last modified:	2022-09-28
Release date:	2022-01-12
Identifier:	(~{S})-[2-chloranyl-4-fluoranyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol

94M

94M
Name:	6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-9H-purin-2-amine
Formula:	C14 H15 Cl N6 O
SMILES:	Clc3nc(nc1c3ncn1Cc2ncc(c(OC)c2C)C)N
InChi:	InChI=1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)
Synonyms:	BIIB021
Definition date:	2010-07-30
Last modified:	2022-09-28
Identifier:	6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-9H-purin-2-amine

72Q

72Q
Name:	3-{[(1S,2S,3R)-2,3-difluoro-1-hydroxy-7-(methylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy}-5-fluorobenzonitrile
Formula:	C17 H12 F3 N O4 S
SMILES:	N#Cc1cc(cc(c1)F)Oc2ccc(c3c2C(F)C(C3O)F)S(C)(=O)=O
InChi:	InChI=1S/C17H12F3NO4S/c1-26(23,24)12-3-2-11(13-14(12)17(22)16(20)15(13)19)25-10-5-8(7-21)4-9(18)6-10/h2-6,15-17,22H,1H3/t15-,16-,17+/m1/s1
Synonyms:	Belzutifan
Definition date:	2016-08-17
Last modified:	2022-09-28
Release date:	2016-08-31
Identifier:	3-{[(1S,2S,3R)-2,3-difluoro-1-hydroxy-7-(methylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy}-5-fluorobenzonitrile

R28

R28
Name:	propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-5-(propanoylamino)phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
Formula:	C32 H41 N7 O4
SMILES:	CCC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(n2)c3cn(C)c4ccccc34)c(OC)cc1N(C)CCN(C)C
InChi:	InChI=1S/C32H41N7O4/c1-9-29(40)34-24-16-25(28(42-8)17-27(24)38(6)15-14-37(4)5)35-32-33-18-22(31(41)43-20(2)3)30(36-32)23-19-39(7)26-13-11-10-12-21(23)26/h10-13,16-20H,9,14-15H2,1-8H3,(H,34,40)(H,33,35,36)
Synonyms:	Mobocertinib, bound form
Definition date:	2020-08-26
Last modified:	2022-09-28
Release date:	2022-02-23
Identifier:	propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-5-(propanoylamino)phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate

R2E

R2E
Name:	1-[4-[4-[[3,4-bis(chloranyl)-2-fluoranyl-phenyl]amino]-7-methoxy-quinazolin-6-yl]oxypiperidin-1-yl]propan-1-one
Formula:	C23 H23 Cl2 F N4 O3
SMILES:	CCC(=O)N1CCC(CC1)Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC
InChi:	InChI=1S/C23H23Cl2FN4O3/c1-3-20(31)30-8-6-13(7-9-30)33-19-10-14-17(11-18(19)32-2)27-12-28-23(14)29-16-5-4-15(24)21(25)22(16)26/h4-5,10-13H,3,6-9H2,1-2H3,(H,27,28,29)
Synonyms:	Poziotinib, bound form
Definition date:	2020-08-26
Last modified:	2022-09-28
Release date:	2022-02-23
Identifier:	1-[4-[4-[[3,4-bis(chloranyl)-2-fluoranyl-phenyl]amino]-7-methoxy-quinazolin-6-yl]oxypiperidin-1-yl]propan-1-one

92S

92S
Name:	1-(4-fluorophenyl)-4-[(10~{R},15~{S})-4-methyl-1,4,12-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one
Formula:	C24 H28 F N3 O
SMILES:	CN1CCN2[CH]3CCN(CCCC(=O)c4ccc(F)cc4)C[CH]3c5cccc1c25
InChi:	InChI=1S/C24H28FN3O/c1-26-14-15-28-21-11-13-27(16-20(21)19-4-2-5-22(26)24(19)28)12-3-6-23(29)17-7-9-18(25)10-8-17/h2,4-5,7-10,20-21H,3,6,11-16H2,1H3/t20-,21-/m0/s1
Synonyms:	lumateperone
Definition date:	2022-01-01
Last modified:	2022-09-27
Release date:	2022-01-26
Identifier:	1-(4-fluorophenyl)-4-[(10~{R},15~{S})-4-methyl-1,4,12-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one

7LD

7LD
Name:	(8alpha)-N,N-diethyl-6-methyl-9,10-didehydroergoline-8-carboxamide
Formula:	C20 H25 N3 O
SMILES:	n1c4cccc2c4c(c1)CC3N(CC(C=C23)C(N(CC)CC)=O)C
InChi:	InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/t14-,18-/m1/s1
Synonyms:	Lysergic acid diethylamide
Definition date:	2016-11-10
Last modified:	2022-09-27
Release date:	2017-02-01
Identifier:	(8alpha)-N,N-diethyl-6-methyl-9,10-didehydroergoline-8-carboxamide

IMH

IMH
Name:	1,4-DIDEOXY-4-AZA-1-(S)-(9-DEAZAHYPOXANTHIN-9-YL)-D-RIBITOL
Formula:	C11 H14 N4 O4
SMILES:	OC1C(NC(CO)C1O)c1c[NH]c2c1N=CNC2=O
InChi:	InChI=1S/C11H14N4O4/c16-2-5-9(17)10(18)7(15-5)4-1-12-8-6(4)13-3-14-11(8)19/h1,3,5,7,9-10,12,15-18H,2H2,(H,13,14,19)/t5-,7+,9-,10+/m1/s1
Synonyms:	Forodesine
Definition date:	1999-07-08
Last modified:	2022-09-26
Identifier:	7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one

W58

W58
Name:	5-(3-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,3,6-tetrahydropyridine
Formula:	C13 H15 N
SMILES:	C1CC=C(CN1)c2ccc3CCc3c2
InChi:	InChI=1S/C13H15N/c1-2-13(9-14-7-1)12-6-4-10-3-5-11(10)8-12/h2,4,6,8,14H,1,3,5,7,9H2
Definition date:	2021-12-09
Last modified:	2022-09-23
Release date:	2022-09-28
Identifier:	5-(3-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,3,6-tetrahydropyridine

Z9A

Z9A
Name:	methyl N~2~-[4-(4-bromophenyl)butanoyl]-D-asparaginyl-L-alaninate
Formula:	C18 H24 Br N3 O5
SMILES:	Brc1ccc(CCCC(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)OC)cc1
InChi:	InChI=1S/C18H24BrN3O5/c1-11(18(26)27-2)21-17(25)14(10-15(20)23)22-16(24)5-3-4-12-6-8-13(19)9-7-12/h6-9,11,14H,3-5,10H2,1-2H3,(H2,20,23)(H,21,25)(H,22,24)/t11-,14+/m0/s1
Definition date:	2021-04-13
Last modified:	2022-09-23
Release date:	2022-09-28
Identifier:	methyl N~2~-[4-(4-bromophenyl)butanoyl]-D-asparaginyl-L-alaninate

Z9G

Z9G
Name:	N~2~-[4-(4-bromophenyl)butanoyl]-D-asparagine
Formula:	C14 H17 Br N2 O4
SMILES:	Brc1ccc(CCCC(=O)NC(CC(N)=O)C(=O)O)cc1
InChi:	InChI=1S/C14H17BrN2O4/c15-10-6-4-9(5-7-10)2-1-3-13(19)17-11(14(20)21)8-12(16)18/h4-7,11H,1-3,8H2,(H2,16,18)(H,17,19)(H,20,21)/t11-/m1/s1
Definition date:	2021-04-13
Last modified:	2022-09-23
Release date:	2022-09-28
Identifier:	N~2~-[4-(4-bromophenyl)butanoyl]-D-asparagine

YX7

YX7
Name:	[(1S)-3-amino-1-(hexanoylamino)-3-oxopropyl]boronic acid
Formula:	C9 H19 B N2 O4
SMILES:	O=C(NC(CC(N)=O)B(O)O)CCCCC
InChi:	InChI=1S/C9H19BN2O4/c1-2-3-4-5-9(14)12-7(10(15)16)6-8(11)13/h7,15-16H,2-6H2,1H3,(H2,11,13)(H,12,14)/t7-/m1/s1
Definition date:	2021-04-05
Last modified:	2022-09-23
Release date:	2022-09-28
Identifier:	[(1S)-3-amino-1-(hexanoylamino)-3-oxopropyl]boronic acid

WIR

WIR
Name:	(1R,2S)-1-({4-[(5-tert-butyl-1-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-2,3-dihydro-1H-inden-2-ol
Formula:	C22 H26 N8 O
SMILES:	CC(C)(C)c1cc(nn1C)Nc1nc(nc2[NH]ncc12)NC1c2ccccc2CC1O
InChi:	InChI=1S/C22H26N8O/c1-22(2,3)16-10-17(29-30(16)4)24-19-14-11-23-28-20(14)27-21(26-19)25-18-13-8-6-5-7-12(13)9-15(18)31/h5-8,10-11,15,18,31H,9H2,1-4H3,(H3,23,24,25,26,27,28,29)/t15-,18+/m0/s1
Definition date:	2022-09-13
Last modified:	2022-09-23
Release date:	2022-09-28
Identifier:	(1R,2S)-1-({4-[(5-tert-butyl-1-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-2,3-dihydro-1H-inden-2-ol

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222415

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