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JYO

JYO
Name:	(4~{S})-4-(2-azanylethyl)-6-phenyl-7-[3-(trifluoromethyloxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-ol
Formula:	C22 H20 F3 N3 O2
SMILES:	NCC[CH]1CN=C(O)c2cc(c3cccc(OC(F)(F)F)c3)c(n12)c4ccccc4
InChi:	InChI=1S/C22H20F3N3O2/c23-22(24,25)30-17-8-4-7-15(11-17)18-12-19-21(29)27-13-16(9-10-26)28(19)20(18)14-5-2-1-3-6-14/h1-8,11-12,16H,9-10,13,26H2,(H,27,29)/t16-/m0/s1
Definition date:	2022-05-16
Last modified:	2022-09-30
Release date:	2022-10-05
Identifier:	(4~{S})-4-(2-azanylethyl)-6-phenyl-7-[3-(trifluoromethyloxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-ol

L8K

L8K
Name:	3,3-dimethyl-1-{[(9aM)-9-propyl-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]sulfanyl}butan-2-one
Formula:	C19 H24 N2 O S2
SMILES:	CC(C)(C)C(=O)CSc1nc2c(CCc3csc(CCC)c23)cn1
InChi:	InChI=1S/C19H24N2OS2/c1-5-6-14-16-13(10-23-14)8-7-12-9-20-18(21-17(12)16)24-11-15(22)19(2,3)4/h9-10H,5-8,11H2,1-4H3
Definition date:	2022-03-01
Last modified:	2022-09-30
Release date:	2022-10-05
Identifier:	3,3-dimethyl-1-{[(9aM)-9-propyl-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]sulfanyl}butan-2-one

L8R

L8R
Name:	3,3-dimethyl-1-{[(9aM)-9-propyl-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]sulfanyl}butan-2-one
Formula:	C19 H24 N2 O S2
SMILES:	CC(C)(C)C(=O)CSc1ncc2CCc3scc(CCC)c3c2n1
InChi:	InChI=1S/C19H24N2OS2/c1-5-6-13-10-23-14-8-7-12-9-20-18(21-17(12)16(13)14)24-11-15(22)19(2,3)4/h9-10H,5-8,11H2,1-4H3
Definition date:	2022-03-01
Last modified:	2022-09-30
Release date:	2022-10-05
Identifier:	3,3-dimethyl-1-{[(9aM)-9-propyl-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]sulfanyl}butan-2-one

MW9

MW9
Name:	(21R,24R,27S)-24,27,28-trihydroxy-18,24-dioxo-19,23,25-trioxa-24lambda~5~-phosphaoctacosan-21-yl (9Z)-octadec-9-enoate
Formula:	C42 H81 O10 P
SMILES:	O=C(OC(COP(O)(=O)OCC(O)CO)COC(=O)CCCCCCCCCCCCCCCCC)CCCCCCC/C=CCCCCCCCC
InChi:	InChI=1S/C42H81O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,39-40,43-44H,3-17,19,21-38H2,1-2H3,(H,47,48)/b20-18-/t39-,40+/m0/s1
Synonyms:	1-stearoyl-2-oleoyl-sn-glycero-3-phospho-(1'-rac-glycerol)
Definition date:	2021-10-08
Last modified:	2022-09-30
Release date:	2022-10-05
Identifier:	(21R,24R,27S)-24,27,28-trihydroxy-18,24-dioxo-19,23,25-trioxa-24lambda~5~-phosphaoctacosan-21-yl (9Z)-octadec-9-enoate

L9E

L9E
Name:	N-(3-azanylpropyl)-3-[[(3S)-1-(2-fluorophenyl)-2-oxidanylidene-pyrrolidin-3-yl]amino]-N-methyl-benzamide
Formula:	C21 H25 F N4 O2
SMILES:	CN(CCCN)C(=O)c1cccc(N[CH]2CCN(C2=O)c3ccccc3F)c1
InChi:	InChI=1S/C21H25FN4O2/c1-25(12-5-11-23)20(27)15-6-4-7-16(14-15)24-18-10-13-26(21(18)28)19-9-3-2-8-17(19)22/h2-4,6-9,14,18,24H,5,10-13,23H2,1H3/t18-/m0/s1
Synonyms:	(S)-N-(3-aminopropyl)-3-((1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl)amino)-N-methylbenzamide
Definition date:	2022-06-27
Last modified:	2022-09-30
Release date:	2022-10-05
Identifier:	~{N}-(3-azanylpropyl)-3-[[(3~{S})-1-(2-fluorophenyl)-2-oxidanylidene-pyrrolidin-3-yl]amino]-~{N}-methyl-benzamide

K6L

K6L
Name:	[(2~{R})-2-[5-(2-hexylphenyl)pentanoylamino]-3-oxidanyl-propyl] dihydrogen phosphate
Formula:	C20 H34 N O6 P
SMILES:	CCCCCCc1ccccc1CCCCC(=O)N[CH](CO)CO[P](O)(O)=O
InChi:	InChI=1S/C20H34NO6P/c1-2-3-4-5-10-17-11-6-7-12-18(17)13-8-9-14-20(23)21-19(15-22)16-27-28(24,25)26/h6-7,11-12,19,22H,2-5,8-10,13-16H2,1H3,(H,21,23)(H2,24,25,26)/t19-/m1/s1
Definition date:	2022-09-11
Last modified:	2022-09-30
Release date:	2022-10-05
Identifier:	[(2~{R})-2-[5-(2-hexylphenyl)pentanoylamino]-3-oxidanyl-propyl] dihydrogen phosphate

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

D06

D06
Name:	(2S)-2-amino-1-(1,3-dihydro-2H-isoindol-2-yl)-2-[(1r,4S)-4-(pyrrolidin-1-yl)cyclohexyl]ethan-1-one
Formula:	C20 H29 N3 O
SMILES:	O=C(N1Cc2ccccc2C1)C(N)C1CCC(CC1)N1CCCC1
InChi:	InChI=1S/C20H29N3O/c21-19(15-7-9-18(10-8-15)22-11-3-4-12-22)20(24)23-13-16-5-1-2-6-17(16)14-23/h1-2,5-6,15,18-19H,3-4,7-14,21H2/t15-,18-,19-/m0/s1
Definition date:	2021-11-23
Last modified:	2022-09-30
Release date:	2022-10-05
Identifier:	(2S)-2-amino-1-(1,3-dihydro-2H-isoindol-2-yl)-2-[(1r,4S)-4-(pyrrolidin-1-yl)cyclohexyl]ethan-1-one

E4C

E4C
Name:	(8S)-2-{[(4-tert-butylphenyl)methyl]amino}-5-[(piperidin-1-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one
Formula:	C22 H30 N6 O
SMILES:	CC(C)(C)c1ccc(cc1)CNc1nc2N=C(CC(=O)n2n1)CN1CCCCC1
InChi:	InChI=1S/C22H30N6O/c1-22(2,3)17-9-7-16(8-10-17)14-23-20-25-21-24-18(13-19(29)28(21)26-20)15-27-11-5-4-6-12-27/h7-10H,4-6,11-15H2,1-3H3,(H,23,26)
Definition date:	2021-12-02
Last modified:	2022-09-30
Release date:	2022-10-05
Identifier:	(8S)-2-{[(4-tert-butylphenyl)methyl]amino}-5-[(piperidin-1-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one

E5B

E5B
Name:	(8R)-2-{[(4-tert-butylphenyl)methyl]amino}-5-[(morpholin-4-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
Formula:	C21 H28 N6 O2
SMILES:	CC(C)(C)c1ccc(cc1)CNc1nc2NC(CN3CCOCC3)=CC(=O)n2n1
InChi:	InChI=1S/C21H28N6O2/c1-21(2,3)16-6-4-15(5-7-16)13-22-19-24-20-23-17(12-18(28)27(20)25-19)14-26-8-10-29-11-9-26/h4-7,12H,8-11,13-14H2,1-3H3,(H2,22,23,24,25)
Definition date:	2021-12-02
Last modified:	2022-09-30
Release date:	2022-10-05
Identifier:	(8R)-2-{[(4-tert-butylphenyl)methyl]amino}-5-[(morpholin-4-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

E66

E66
Name:	(8S)-N~2~-[(4-tert-butylphenyl)methyl]-N~7~,N~7~-dimethyl-5-[(morpholin-4-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine
Formula:	C23 H33 N7 O
SMILES:	CC(C)(C)c1ccc(cc1)CNc1nc2nc(CN3CCOCC3)cc(N(C)C)n2n1
InChi:	InChI=1S/C23H33N7O/c1-23(2,3)18-8-6-17(7-9-18)15-24-21-26-22-25-19(16-29-10-12-31-13-11-29)14-20(28(4)5)30(22)27-21/h6-9,14H,10-13,15-16H2,1-5H3,(H,24,27)
Definition date:	2021-12-02
Last modified:	2022-09-30
Release date:	2022-10-05
Identifier:	(8S)-N~2~-[(4-tert-butylphenyl)methyl]-N~7~,N~7~-dimethyl-5-[(morpholin-4-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine

1LT

1LT
Name:	(2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide
Formula:	C19 H22 F3 N5 O2 S
SMILES:	O=C(Nc1nc(c(s1)c2ccnc(c2)C(C)(C)C(F)(F)F)C)N3C(C(=O)N)CCC3
InChi:	InChI=1S/C19H22F3N5O2S/c1-10-14(11-6-7-24-13(9-11)18(2,3)19(20,21)22)30-16(25-10)26-17(29)27-8-4-5-12(27)15(23)28/h6-7,9,12H,4-5,8H2,1-3H3,(H2,23,28)(H,25,26,29)/t12-/m0/s1
Synonyms:	Alpelisib
Definition date:	2013-03-22
Last modified:	2022-09-30
Release date:	2014-04-02
Identifier:	(2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide

GJF

GJF
Name:	(1~{R},3~{S},6~{R},8~{R},9~{R},10~{S},12~{S},15~{R},17~{R},18~{R})-8,17-bis(6-aminopurin-9-yl)-3,12-bis(oxidanylidene)-3,12-bis(sulfanyl)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecane-9,18-diol
Formula:	C20 H24 N10 O10 P2 S2
SMILES:	Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](S)(=O)O[CH]5[CH](O)[CH](CO[P](S)(=O)O[CH]4[CH]3O)O[CH]5n6cnc7c(N)ncnc67
InChi:	InChI=1S/C20H24N10O10P2S2/c21-15-9-17(25-3-23-15)29(5-27-9)19-12(32)13-8(38-19)2-36-42(34,44)40-14-11(31)7(1-35-41(33,43)39-13)37-20(14)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-32H,1-2H2,(H,33,43)(H,34,44)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-,41+,42+/m1/s1
Definition date:	2022-05-15
Last modified:	2022-09-30
Release date:	2022-10-05
Identifier:	(1~{R},3~{S},6~{R},8~{R},9~{R},10~{S},12~{S},15~{R},17~{R},18~{R})-8,17-bis(6-aminopurin-9-yl)-3,12-bis(oxidanylidene)-3,12-bis(sulfanyl)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecane-9,18-diol

7IY

7IY
Name:	~{N}-(3-azanyl-4-chloranyl-phenyl)-2-methoxy-ethanamide
Formula:	C9 H11 Cl N2 O2
SMILES:	COCC(=O)Nc1ccc(Cl)c(N)c1
InChi:	InChI=1S/C9H11ClN2O2/c1-14-5-9(13)12-6-2-3-7(10)8(11)4-6/h2-4H,5,11H2,1H3,(H,12,13)
Definition date:	2021-10-07
Last modified:	2022-09-30
Release date:	2022-10-05
Identifier:	~{N}-(3-azanyl-4-chloranyl-phenyl)-2-methoxy-ethanamide

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

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

9A9

9A9
Name:	N-(2-{[4-(hydroxyamino)-4-oxobutyl](methyl)amino}ethyl)benzamide
Formula:	C14 H21 N3 O3
SMILES:	O=C(NCCN(C)CCCC(=O)NO)c1ccccc1
InChi:	InChI=1S/C14H21N3O3/c1-17(10-5-8-13(18)16-20)11-9-15-14(19)12-6-3-2-4-7-12/h2-4,6-7,20H,5,8-11H2,1H3,(H,15,19)(H,16,18)
Definition date:	2021-10-06
Last modified:	2022-09-30
Release date:	2022-10-05
Identifier:	N-(2-{[4-(hydroxyamino)-4-oxobutyl](methyl)amino}ethyl)benzamide

9BI

9BI
Name:	4-[(3-anilino-3-oxopropyl)(methyl)amino]-N-hydroxybutanamide
Formula:	C14 H21 N3 O3
SMILES:	O=C(Nc1ccccc1)CCN(C)CCCC(=O)NO
InChi:	InChI=1S/C14H21N3O3/c1-17(10-5-8-14(19)16-20)11-9-13(18)15-12-6-3-2-4-7-12/h2-4,6-7,20H,5,8-11H2,1H3,(H,15,18)(H,16,19)
Definition date:	2021-10-06
Last modified:	2022-09-30
Release date:	2022-10-05
Identifier:	4-[(3-anilino-3-oxopropyl)(methyl)amino]-N-hydroxybutanamide

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