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VUE

VUE
Name:	2-(4-chloro-2-nitroanilino)ethan-1-ol
Formula:	C8 H9 Cl N2 O3
SMILES:	Clc1cc(c(NCCO)cc1)N(=O)=O
InChi:	InChI=1S/C8H9ClN2O3/c9-6-1-2-7(10-3-4-12)8(5-6)11(13)14/h1-2,5,10,12H,3-4H2
Definition date:	2022-09-02
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	2-(4-chloro-2-nitroanilino)ethan-1-ol

WCB

WCB
Name:	1-[(2S)-2-methylmorpholin-4-yl]-2-(thiophen-3-yl)ethan-1-one
Formula:	C11 H15 N O2 S
SMILES:	O=C(Cc1ccsc1)N1CC(C)OCC1
InChi:	InChI=1S/C11H15NO2S/c1-9-7-12(3-4-14-9)11(13)6-10-2-5-15-8-10/h2,5,8-9H,3-4,6-7H2,1H3/t9-/m0/s1
Definition date:	2022-09-02
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	1-[(2S)-2-methylmorpholin-4-yl]-2-(thiophen-3-yl)ethan-1-one

VY2

VY2
Name:	ethyl (3-methylanilino)(oxo)acetate
Formula:	C11 H13 N O3
SMILES:	O=C(Nc1cc(C)ccc1)C(=O)OCC
InChi:	InChI=1S/C11H13NO3/c1-3-15-11(14)10(13)12-9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3,(H,12,13)
Definition date:	2022-09-02
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	ethyl (3-methylanilino)(oxo)acetate

VIX

VIX
Name:	(2R)-(4-chlorophenyl)(morpholin-4-yl)acetic acid
Formula:	C12 H14 Cl N O3
SMILES:	OC(=O)C(N1CCOCC1)c1ccc(Cl)cc1
InChi:	InChI=1S/C12H14ClNO3/c13-10-3-1-9(2-4-10)11(12(15)16)14-5-7-17-8-6-14/h1-4,11H,5-8H2,(H,15,16)/t11-/m1/s1
Definition date:	2022-08-29
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	(2R)-(4-chlorophenyl)(morpholin-4-yl)acetic acid

VY6

VY6
Name:	2-[(morpholin-4-yl)methyl]furan-3-carboxylic acid
Formula:	C10 H13 N O4
SMILES:	O=C(O)c1ccoc1CN1CCOCC1
InChi:	InChI=1S/C10H13NO4/c12-10(13)8-1-4-15-9(8)7-11-2-5-14-6-3-11/h1,4H,2-3,5-7H2,(H,12,13)
Definition date:	2022-09-02
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	2-[(morpholin-4-yl)methyl]furan-3-carboxylic acid

VYU

VYU
Name:	4-(4-ethylpiperazin-1-yl)aniline
Formula:	C12 H19 N3
SMILES:	CCN1CCN(CC1)c1ccc(N)cc1
InChi:	InChI=1S/C12H19N3/c1-2-14-7-9-15(10-8-14)12-5-3-11(13)4-6-12/h3-6H,2,7-10,13H2,1H3
Definition date:	2022-09-02
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	4-(4-ethylpiperazin-1-yl)aniline

V4X

V4X
Name:	3-oxo-3-(thiomorpholin-4-yl)propanenitrile
Formula:	C7 H10 N2 O S
SMILES:	O=C(CC#N)N1CCSCC1
InChi:	InChI=1S/C7H10N2OS/c8-2-1-7(10)9-3-5-11-6-4-9/h1,3-6H2
Definition date:	2022-08-29
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	3-oxo-3-(thiomorpholin-4-yl)propanenitrile

U2U

U2U
Name:	N-{2-[(1-aminoisoquinolin-6-yl)oxy]-4-methylphenyl}-2-methoxybenzene-1-sulfonamide
Formula:	C23 H21 N3 O4 S
SMILES:	COc1ccccc1S(=O)(=O)Nc1ccc(C)cc1Oc1cc2ccnc(N)c2cc1
InChi:	InChI=1S/C23H21N3O4S/c1-15-7-10-19(26-31(27,28)22-6-4-3-5-20(22)29-2)21(13-15)30-17-8-9-18-16(14-17)11-12-25-23(18)24/h3-14,26H,1-2H3,(H2,24,25)
Definition date:	2022-08-02
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	N-{2-[(1-aminoisoquinolin-6-yl)oxy]-4-methylphenyl}-2-methoxybenzene-1-sulfonamide

98O

98O
Name:	(2S,4S)-N-((3R,5R)-5-((2-chloro-4-((4-(morpholinomethyl)phenyl)ethynyl)benzamido)methyl)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl)-4-fluoropyrrolidine-2-carboxamide
Formula:	C34 H39 Cl F N5 O4
SMILES:	F[CH]1CN[CH](C1)C(=O)N[CH]2C[CH](CNC(=O)c3ccc(cc3Cl)C#Cc4ccc(CN5CCOCC5)cc4)N(C2)C(=O)C6CC6
InChi:	InChI=1S/C34H39ClFN5O4/c35-30-15-23(4-1-22-2-5-24(6-3-22)20-40-11-13-45-14-12-40)7-10-29(30)32(42)38-19-28-17-27(21-41(28)34(44)25-8-9-25)39-33(43)31-16-26(36)18-37-31/h2-3,5-7,10,15,25-28,31,37H,8-9,11-14,16-21H2,(H,38,42)(H,39,43)/t26-,27+,28+,31-/m0/s1
Synonyms:	(2S,4S)-N-[(3R,5R)-5-[[[2-chloranyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]carbonylamino]methyl]-1-cyclopropylcarbonyl-pyrrolidin-3-yl]-4-fluoranyl-pyrrolidine-2-carboxamide
Definition date:	2021-11-11
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	(2~{S},4~{S})-~{N}-[(3~{R},5~{R})-5-[[[2-chloranyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]carbonylamino]methyl]-1-cyclopropylcarbonyl-pyrrolidin-3-yl]-4-fluoranyl-pyrrolidine-2-carboxamide

99I

99I
Name:	(2S,4S)-N-((3R,5R)-1-(cyclopropanecarbonyl)-5-((3-fluoro-4-((4-(morpholinomethyl)phenyl)ethynyl)benzamido)methyl)pyrrolidin-3-yl)-4-fluoropyrrolidine-2-carboxamide
Formula:	C34 H39 F2 N5 O4
SMILES:	F[CH]1CN[CH](C1)C(=O)N[CH]2C[CH](CNC(=O)c3ccc(C#Cc4ccc(CN5CCOCC5)cc4)c(F)c3)N(C2)C(=O)C6CC6
InChi:	InChI=1S/C34H39F2N5O4/c35-27-16-31(37-18-27)33(43)39-28-17-29(41(21-28)34(44)25-8-9-25)19-38-32(42)26-10-7-24(30(36)15-26)6-5-22-1-3-23(4-2-22)20-40-11-13-45-14-12-40/h1-4,7,10,15,25,27-29,31,37H,8-9,11-14,16-21H2,(H,38,42)(H,39,43)/t27-,28+,29+,31-/m0/s1
Synonyms:	(2S,4S)-N-[(3R,5R)-1-cyclopropylcarbonyl-5-[[[3-fluoranyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]carbonylamino]methyl]pyrrolidin-3-yl]-4-fluoranyl-pyrrolidine-2-carboxamide
Definition date:	2021-11-11
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	(2~{S},4~{S})-~{N}-[(3~{R},5~{R})-1-cyclopropylcarbonyl-5-[[[3-fluoranyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]carbonylamino]methyl]pyrrolidin-3-yl]-4-fluoranyl-pyrrolidine-2-carboxamide

ELO

ELO
Name:	Elaiophylin
Formula:	C54 H88 O18
SMILES:	CC[CH]1[CH](C)O[C](O)(C[CH]1O[CH]2C[CH](O)[CH](O)[CH](C)O2)[CH](C)[CH](O)[CH](C)[CH]3OC(=O)C=CC=C[CH](C)[CH](OC(=O)C=CC=C[CH]3C)[CH](C)[CH](O)[CH](C)[C]4(O)C[CH](O[CH]5C[CH](O)[CH](O)[CH](C)O5)[CH](CC)[CH](C)O4
InChi:	InChI=1S/C54H88O18/c1-13-37-33(9)71-53(63,25-41(37)67-45-23-39(55)49(61)35(11)65-45)31(7)47(59)29(5)51-27(3)19-15-17-22-44(58)70-52(28(4)20-16-18-21-43(57)69-51)30(6)48(60)32(8)54(64)26-42(38(14-2)34(10)72-54)68-46-24-40(56)50(62)36(12)66-46/h15-22,27-42,45-52,55-56,59-64H,13-14,23-26H2,1-12H3/b19-15+,20-16+,21-18+,22-17+/t27-,28-,29-,30-,31-,32-,33+,34+,35-,36-,37+,38+,39-,40-,41+,42+,45-,46-,47+,48+,49+,50+,51-,52-,53+,54+/m0/s1
Synonyms:	(3~{E},5~{E},7~{S},8~{S},11~{E},13~{E},15~{S},16~{S})-8,16-bis[(2~{S},3~{R},4~{S})-4-[(2~{R},4~{R},5~{R},6~{R})-5-ethyl-6-methyl-4-[(2~{R},4~{S},5~{S},6~{S})-6-methyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-oxidanyl-oxan-2-yl]-3-oxidanyl-pentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
Definition date:	2021-01-26
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	(3~{E},5~{E},7~{S},8~{S},11~{E},13~{E},15~{S},16~{S})-8,16-bis[(2~{S},3~{R},4~{S})-4-[(2~{R},4~{R},5~{R},6~{R})-5-ethyl-6-methyl-4-[(2~{R},4~{S},5~{S},6~{S})-6-methyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-oxidanyl-oxan-2-yl]-3-oxidanyl-pentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione

OAU

OAU
Name:	3-[(1~{S},2~{R},3~{S},6~{S})-3-ethenyl-2-isocyano-3-methyl-6-prop-1-en-2-yl-cyclohexyl]-1~{H}-indole
Formula:	C21 H24 N2
SMILES:	CC(=C)[CH]1CC[C](C)(C=C)[CH]([N+]#[C-])[CH]1c2c[nH]c3ccccc23
InChi:	InChI=1S/C21H24N2/c1-6-21(4)12-11-15(14(2)3)19(20(21)22-5)17-13-23-18-10-8-7-9-16(17)18/h6-10,13,15,19-20,23H,1-2,11-12H2,3-4H3/t15-,19+,20-,21-/m1/s1
Synonyms:	12-epi-hapalindole C isoniltrile
Definition date:	2022-09-01
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	3-[(1~{S},2~{R},3~{S},6~{S})-3-ethenyl-2-isocyano-3-methyl-6-prop-1-en-2-yl-cyclohexyl]-1~{H}-indole

QIE

QIE
Name:	N-(6-bromopyridin-2-yl)-1-[(3-cyanophenyl)acetyl]-L-prolinamide
Formula:	C19 H17 Br N4 O2
SMILES:	O=C(Nc1cccc(Br)n1)C1CCCN1C(=O)Cc1cccc(C#N)c1
InChi:	InChI=1S/C19H17BrN4O2/c20-16-7-2-8-17(22-16)23-19(26)15-6-3-9-24(15)18(25)11-13-4-1-5-14(10-13)12-21/h1-2,4-5,7-8,10,15H,3,6,9,11H2,(H,22,23,26)/t15-/m0/s1
Definition date:	2022-06-10
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	N-(6-bromopyridin-2-yl)-1-[(3-cyanophenyl)acetyl]-L-prolinamide

R7X

R7X
Name:	1-[(3-acetylphenyl)acetyl]-N-(6-bromopyridin-2-yl)-L-prolinamide
Formula:	C20 H20 Br N3 O3
SMILES:	O=C(Nc1cccc(Br)n1)C1CCCN1C(=O)Cc1cccc(c1)C(C)=O
InChi:	InChI=1S/C20H20BrN3O3/c1-13(25)15-6-2-5-14(11-15)12-19(26)24-10-4-7-16(24)20(27)23-18-9-3-8-17(21)22-18/h2-3,5-6,8-9,11,16H,4,7,10,12H2,1H3,(H,22,23,27)/t16-/m0/s1
Definition date:	2022-06-22
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	1-[(3-acetylphenyl)acetyl]-N-(6-bromopyridin-2-yl)-L-prolinamide

AD5

AD5
Name:	N~6~-cyclohexyl-N~2~-(4-morpholin-4-ylphenyl)-9H-purine-2,6-diamine
Formula:	C21 H27 N7 O
SMILES:	n2c1ncnc1c(nc2Nc4ccc(N3CCOCC3)cc4)NC5CCCCC5
InChi:	InChI=1S/C21H27N7O/c1-2-4-15(5-3-1)24-20-18-19(23-14-22-18)26-21(27-20)25-16-6-8-17(9-7-16)28-10-12-29-13-11-28/h6-9,14-15H,1-5,10-13H2,(H3,22,23,24,25,26,27)
Synonyms:	Reversine
Definition date:	2007-11-15
Last modified:	2022-10-26
Identifier:	N~6~-cyclohexyl-N~2~-(4-morpholin-4-ylphenyl)-9H-purine-2,6-diamine

EV1

EV1
Name:	1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXYISOQUINOLINE
Formula:	C20 H21 N O4
SMILES:	O(c1ccc(cc1OC)Cc3nccc2cc(OC)c(OC)cc23)C
InChi:	InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3
Synonyms:	Papaverine
Definition date:	2009-04-02
Last modified:	2022-10-26
Identifier:	1-(3,4-dimethoxybenzyl)-6,7-dimethoxyisoquinoline

UC7

UC7
Name:	2-butyl-6-(butylamino)-1H-benzo[de]isoquinoline-1,3(2H)-dione
Formula:	C20 H24 N2 O2
SMILES:	O=C1c2ccc(NCCCC)c3cccc(C(=O)N1CCCC)c32
InChi:	InChI=1S/C20H24N2O2/c1-3-5-12-21-17-11-10-16-18-14(17)8-7-9-15(18)19(23)22(20(16)24)13-6-4-2/h7-11,21H,3-6,12-13H2,1-2H3
Definition date:	2022-08-16
Last modified:	2022-10-21
Release date:	2022-10-26
Identifier:	2-butyl-6-(butylamino)-1H-benzo[de]isoquinoline-1,3(2H)-dione

NK3

NK3
Name:	OTS964
Formula:	C23 H24 N2 O2 S
SMILES:	CN(C)CC(C)c1ccc(cc1)c1c2c(NC(=O)c3sccc32)c(C)cc1O
InChi:	InChI=1S/C23H24N2O2S/c1-13-11-18(26)19(16-7-5-15(6-8-16)14(2)12-25(3)4)20-17-9-10-28-22(17)23(27)24-21(13)20/h5-11,14,26H,12H2,1-4H3,(H,24,27)/t14-/m0/s1
Definition date:	2022-04-05
Last modified:	2022-10-21
Release date:	2022-10-26
Identifier:	(9aM)-9-{4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl}-8-hydroxy-6-methylthieno[2,3-c]quinolin-4(5H)-one

3M7

3M7
Name:	tert-butyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-14a-[(cyclopropanesulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate
Formula:	C36 H46 Cl N5 O9 S
SMILES:	O=S(=O)(NC(=O)C12NC(=O)C3CC(Oc4ncc(OC)c5ccc(Cl)cc54)CN3C(=O)C(NC(=O)OC(C)(C)C)CCCCCC=CC2C1)C1CC1
InChi:	InChI=1S/C36H46ClN5O9S/c1-35(2,3)51-34(46)39-27-11-9-7-5-6-8-10-21-18-36(21,33(45)41-52(47,48)24-13-14-24)40-30(43)28-17-23(20-42(28)32(27)44)50-31-26-16-22(37)12-15-25(26)29(49-4)19-38-31/h8,10,12,15-16,19,21,23-24,27-28H,5-7,9,11,13-14,17-18,20H2,1-4H3,(H,39,46)(H,40,43)(H,41,45)/b10-8-/t21-,23-,27+,28+,36-/m1/s1
Definition date:	2014-09-22
Last modified:	2022-10-18
Release date:	2014-10-15
Identifier:	tert-butyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-14a-[(cyclopropanesulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate

LK9

LK9
Name:	3-azanyl-2-(phenylmethyl)benzo[f]quinoxalin-8-ol
Formula:	C19 H15 N3 O
SMILES:	Nc1nc2ccc3cc(O)ccc3c2nc1Cc4ccccc4
InChi:	InChI=1S/C19H15N3O/c20-19-17(10-12-4-2-1-3-5-12)21-18-15-8-7-14(23)11-13(15)6-9-16(18)22-19/h1-9,11,23H,10H2,(H2,20,22)
Definition date:	2022-07-05
Last modified:	2022-10-14
Release date:	2022-10-19
Identifier:	3-azanyl-2-(phenylmethyl)benzo[f]quinoxalin-8-ol

IYK

IYK
Name:	2-chloro-3-[(1-methyl-4-phenyl-1H-imidazol-2-yl)methoxy]quinoxaline
Formula:	C19 H15 Cl N4 O
SMILES:	Cn1cc(nc1COc1nc2ccccc2nc1Cl)c1ccccc1
InChi:	InChI=1S/C19H15ClN4O/c1-24-11-16(13-7-3-2-4-8-13)21-17(24)12-25-19-18(20)22-14-9-5-6-10-15(14)23-19/h2-11H,12H2,1H3
Definition date:	2022-02-01
Last modified:	2022-10-07
Release date:	2022-10-12
Identifier:	2-chloro-3-[(1-methyl-4-phenyl-1H-imidazol-2-yl)methoxy]quinoxaline

IYN

IYN
Name:	2-methyl-3-{2-[(3S)-1-(pyridin-2-yl)pyrrolidin-3-yl]ethyl}quinoxaline
Formula:	C20 H22 N4
SMILES:	Cc1nc2ccccc2nc1CCC1CCN(C1)c1ncccc1
InChi:	InChI=1S/C20H22N4/c1-15-17(23-19-7-3-2-6-18(19)22-15)10-9-16-11-13-24(14-16)20-8-4-5-12-21-20/h2-8,12,16H,9-11,13-14H2,1H3
Definition date:	2022-02-01
Last modified:	2022-10-07
Release date:	2022-10-12
Identifier:	2-methyl-3-{2-[(3S)-1-(pyridin-2-yl)pyrrolidin-3-yl]ethyl}quinoxaline

IYS

IYS
Name:	2-{2-[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]ethyl}-1H-isoindole-1,3(2H)-dione
Formula:	C25 H19 N3 O4
SMILES:	COc1ccc(cc1)N1C(=O)c2ccccc2N=C1CCN1C(=O)c2ccccc2C1=O
InChi:	InChI=1S/C25H19N3O4/c1-32-17-12-10-16(11-13-17)28-22(26-21-9-5-4-8-20(21)25(28)31)14-15-27-23(29)18-6-2-3-7-19(18)24(27)30/h2-13H,14-15H2,1H3
Definition date:	2022-02-01
Last modified:	2022-10-07
Release date:	2022-10-12
Identifier:	2-{2-[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]ethyl}-1H-isoindole-1,3(2H)-dione

IZW

IZW
Name:	8-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]quinoline
Formula:	C21 H18 N2 O2
SMILES:	Cc1oc(nc1CCOc1cccc2cccnc21)c1ccccc1
InChi:	InChI=1S/C21H18N2O2/c1-15-18(23-21(25-15)17-7-3-2-4-8-17)12-14-24-19-11-5-9-16-10-6-13-22-20(16)19/h2-11,13H,12,14H2,1H3
Definition date:	2022-02-01
Last modified:	2022-10-07
Release date:	2022-10-12
Identifier:	8-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]quinoline

J0O

J0O
Name:	4-(azetidine-1-carbonyl)-1-methyl-N-[2-(morpholin-4-yl)-1,3-benzothiazol-5-yl]-1H-pyrazole-5-carboxamide
Formula:	C20 H22 N6 O3 S
SMILES:	O=C(N1CCC1)c1cnn(C)c1C(=O)Nc1cc2nc(sc2cc1)N1CCOCC1
InChi:	InChI=1S/C20H22N6O3S/c1-24-17(14(12-21-24)19(28)25-5-2-6-25)18(27)22-13-3-4-16-15(11-13)23-20(30-16)26-7-9-29-10-8-26/h3-4,11-12H,2,5-10H2,1H3,(H,22,27)
Definition date:	2022-02-01
Last modified:	2022-10-07
Release date:	2022-10-12
Identifier:	4-(azetidine-1-carbonyl)-1-methyl-N-[2-(morpholin-4-yl)-1,3-benzothiazol-5-yl]-1H-pyrazole-5-carboxamide

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