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JWG

JWG
Name:	4-(3-hydroxy-3-oxopropylamino)-4-oxidanylidene-butanoic acid
Formula:	C7 H11 N O5
SMILES:	OC(=O)CCNC(=O)CCC(O)=O
InChi:	InChI=1S/C7H11NO5/c9-5(1-2-6(10)11)8-4-3-7(12)13/h1-4H2,(H,8,9)(H,10,11)(H,12,13)
Definition date:	2022-05-13
Last modified:	2023-01-13
Release date:	2023-01-18
Identifier:	4-(3-hydroxy-3-oxopropylamino)-4-oxidanylidene-butanoic acid

81D

81D
Name:	(S)-3-(Aminomethyl)-4-chloro-7-(2-hydroxyethoxy)benzo[c][1,2]oxaborol-1(3H)-ol
Formula:	C20 H24 B Cl N6 O10 P
SMILES:	NC[CH]1O[B-]2(O[CH]3[CH](CO[P](O)(O)=O)O[CH]([CH]3O2)n4cnc5c(N)ncnc45)c6c(OCCO)ccc(Cl)c16
InChi:	InChI=1S/C20H24BClN6O10P/c22-9-1-2-10(33-4-3-29)14-13(9)11(5-23)36-21(14)37-16-12(6-34-39(30,31)32)35-20(17(16)38-21)28-8-27-15-18(24)25-7-26-19(15)28/h1-2,7-8,11-12,16-17,20,29H,3-6,23H2,(H2,24,25,26)(H2,30,31,32)/q-1/t11-,12-,16-,17-,20-,21+/m1/s1
Synonyms:	[(1R,5S,6R,8R,9'S)-9'-(aminomethyl)-8-(6-aminopurin-9-yl)-2'-chloranyl-5'-(2-hydroxyethyloxy)spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-6-yl]methyl dihydrogen phosphate
Definition date:	2021-09-21
Last modified:	2023-01-13
Release date:	2023-01-18
Identifier:	[(1~{R},5~{S},6~{R},8~{R},9'~{S})-9'-(aminomethyl)-8-(6-aminopurin-9-yl)-2'-chloranyl-5'-(2-hydroxyethyloxy)spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-6-yl]methyl dihydrogen phosphate

9IZ

9IZ
Name:	1-pyridin-2-yl-~{N}-(pyridin-2-ylmethyl)-~{N}-[(6-pyridin-2-ylpyridin-2-yl)methyl]methanamine
Formula:	C23 H21 N5
SMILES:	C(N(Cc1ccccn1)Cc2cccc(n2)c3ccccn3)c4ccccn4
InChi:	InChI=1S/C23H21N5/c1-4-13-24-19(8-1)16-28(17-20-9-2-5-14-25-20)18-21-10-7-12-23(27-21)22-11-3-6-15-26-22/h1-15H,16-18H2
Definition date:	2022-01-18
Last modified:	2023-01-13
Release date:	2023-01-18
Identifier:	1-pyridin-2-yl-~{N}-(pyridin-2-ylmethyl)-~{N}-[(6-pyridin-2-ylpyridin-2-yl)methyl]methanamine

KC3

KC3
Name:	3-methyl-6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
Formula:	C12 H17 N5
SMILES:	CC1CCN(CC1)c2ccc3nnc(C)n3n2
InChi:	InChI=1S/C12H17N5/c1-9-5-7-16(8-6-9)12-4-3-11-14-13-10(2)17(11)15-12/h3-4,9H,5-8H2,1-2H3
Definition date:	2022-09-14
Last modified:	2023-01-13
Release date:	2023-01-18
Identifier:	3-methyl-6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine

KCL

KCL
Name:	~{N}-[2-(1~{H}-indol-3-yl)ethyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
Formula:	C16 H16 N6
SMILES:	Cc1nnc2ccc(NCCc3c[nH]c4ccccc34)nn12
InChi:	InChI=1S/C16H16N6/c1-11-19-20-16-7-6-15(21-22(11)16)17-9-8-12-10-18-14-5-3-2-4-13(12)14/h2-7,10,18H,8-9H2,1H3,(H,17,21)
Definition date:	2022-09-14
Last modified:	2023-01-13
Release date:	2023-01-18
Identifier:	~{N}-[2-(1~{H}-indol-3-yl)ethyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

M0L

M0L
Name:	4-[[(4~{S},5~{R})-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxy-phenyl)-4,5-dihydroimidazol-1-yl]carbonyl]-3-methylidene-piperazin-2-one
Formula:	C31 H30 Cl2 N4 O4
SMILES:	COc1ccc(c(OC(C)C)c1)C2=N[CH]([CH](N2C(=O)N3CCNC(=O)C3=C)c4ccc(Cl)cc4)c5ccc(Cl)cc5
InChi:	InChI=1S/C31H30Cl2N4O4/c1-18(2)41-26-17-24(40-4)13-14-25(26)29-35-27(20-5-9-22(32)10-6-20)28(21-7-11-23(33)12-8-21)37(29)31(39)36-16-15-34-30(38)19(36)3/h5-14,17-18,27-28H,3,15-16H2,1-2,4H3,(H,34,38)/t27-,28+/m0/s1
Synonyms:	Nutlin-3a analogue
Definition date:	2022-07-20
Last modified:	2023-01-13
Release date:	2023-01-18
Identifier:	4-[[(4~{S},5~{R})-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxy-phenyl)-4,5-dihydroimidazol-1-yl]carbonyl]-3-methylidene-piperazin-2-one

32N

32N
Name:	(1S)-4-[(1E,3Z,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-7,12,16-trimethyl-18-[(1R,4S)-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-cyclohex-3-en-1-ol
Formula:	C40 H56 O3
SMILES:	CC(=CC=CC=C(C)C=CC=C(CO)C=CC1=C(C)C[CH](O)CC1(C)C)C=CC=C(C)C=C[CH]2C(=C[CH](O)CC2(C)C)C
InChi:	InChI=1S/C40H56O3/c1-29(16-12-17-31(3)20-22-37-32(4)24-35(42)26-39(37,6)7)14-10-11-15-30(2)18-13-19-34(28-41)21-23-38-33(5)25-36(43)27-40(38,8)9/h10-24,35-37,41-43H,25-28H2,1-9H3/b11-10+,16-12+,18-13+,22-20+,23-21+,29-14+,30-15+,31-17+,34-19-/t35-,36+,37+/m1/s1
Definition date:	2021-07-09
Last modified:	2023-01-13
Release date:	2023-01-18
Identifier:	(1~{S})-4-[(1~{E},3~{Z},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3-(hydroxymethyl)-7,12,16-trimethyl-18-[(1~{R},4~{S})-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-cyclohex-3-en-1-ol

MVS

MVS
Name:	4-[(3,4,5-trimethoxyphenyl)amino]quinoline-7-carbonitrile
Formula:	C19 H17 N3 O3
SMILES:	COc1cc(cc(OC)c1OC)Nc1ccnc2cc(ccc12)C#N
InChi:	InChI=1S/C19H17N3O3/c1-23-17-9-13(10-18(24-2)19(17)25-3)22-15-6-7-21-16-8-12(11-20)4-5-14(15)16/h4-10H,1-3H3,(H,21,22)
Definition date:	2022-03-21
Last modified:	2023-01-13
Release date:	2023-01-18
Identifier:	4-(3,4,5-trimethoxyanilino)quinoline-7-carbonitrile

N4X

N4X
Name:	3,3-dimethyl-4-(phenylmethyl)-2~{H}-quinoxaline-1-carboxamide
Formula:	C18 H21 N3 O
SMILES:	CC1(C)CN(C(N)=O)c2ccccc2N1Cc3ccccc3
InChi:	InChI=1S/C18H21N3O/c1-18(2)13-20(17(19)22)15-10-6-7-11-16(15)21(18)12-14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3,(H2,19,22)
Definition date:	2023-01-11
Last modified:	2023-01-13
Release date:	2023-01-18
Identifier:	3,3-dimethyl-4-(phenylmethyl)-2~{H}-quinoxaline-1-carboxamide

NHA

NHA
Name:	C-DEHYDROXY-C-AMINO-ASPARAGINE
Formula:	C4 H9 N3 O2
SMILES:	NC(CC(N)=O)C(N)=O
InChi:	InChI=1S/C4H9N3O2/c5-2(4(7)9)1-3(6)8/h2H,1,5H2,(H2,6,8)(H2,7,9)
Definition date:	1999-07-08
Last modified:	2023-01-13
Release date:	2023-01-18
Identifier:	(2R)-2-aminobutanediamide

O6O

O6O
Name:	(8M)-8-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(morpholin-4-yl)-4H-1-benzopyran-4-one
Formula:	C21 H19 N O5
SMILES:	O=C1C=C(Oc2c(cccc21)c1ccc2OCCOc2c1)N1CCOCC1
InChi:	InChI=1S/C21H19NO5/c23-17-13-20(22-6-8-24-9-7-22)27-21-15(2-1-3-16(17)21)14-4-5-18-19(12-14)26-11-10-25-18/h1-5,12-13H,6-11H2
Definition date:	2022-04-26
Last modified:	2023-01-13
Release date:	2023-01-18
Identifier:	(8M)-8-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(morpholin-4-yl)-4H-1-benzopyran-4-one

O89

O89
Name:	4-[(~{E})-(3,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]-~{N},~{N}-dimethyl-aniline
Formula:	C18 H20 N3 S
SMILES:	CN(C)c1ccc(cc1)C=Nc2sc3cc(C)ccc3[n+]2C
InChi:	InChI=1S/C18H20N3S/c1-13-5-10-16-17(11-13)22-18(21(16)4)19-12-14-6-8-15(9-7-14)20(2)3/h5-12H,1-4H3/q+1
Definition date:	2022-08-30
Last modified:	2023-01-13
Release date:	2023-01-18
Identifier:	4-[(~{E})-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)iminomethyl]-~{N},~{N}-dimethyl-aniline

P8O

P8O
Name:	(1~{S})-1'-[5-[2-(trifluoromethyl)pyridin-3-yl]sulfanyl-3~{H}-imidazo[4,5-b]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
Formula:	C24 H22 F3 N7 S
SMILES:	N[CH]1c2ccccc2CC13CCN(CC3)c4[nH]c5nc(Sc6cccnc6C(F)(F)F)cnc5n4
InChi:	InChI=1S/C24H22F3N7S/c25-24(26,27)19-16(6-3-9-29-19)35-17-13-30-20-21(31-17)33-22(32-20)34-10-7-23(8-11-34)12-14-4-1-2-5-15(14)18(23)28/h1-6,9,13,18H,7-8,10-12,28H2,(H,30,31,32,33)/t18-/m1/s1
Definition date:	2022-10-03
Last modified:	2023-01-13
Release date:	2023-01-18
Identifier:	(1~{S})-1'-[5-[2-(trifluoromethyl)pyridin-3-yl]sulfanyl-3~{H}-imidazo[4,5-b]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine

PQU

PQU
Name:	(5S)-3-anilino-5-methyl-5-(6-phenoxypyridin-3-yl)-1,3-oxazolidine-2,4-dione
Formula:	C21 H17 N3 O4
SMILES:	CC1(OC(=O)N(Nc2ccccc2)C1=O)c1cnc(Oc2ccccc2)cc1
InChi:	InChI=1S/C21H17N3O4/c1-21(15-12-13-18(22-14-15)27-17-10-6-3-7-11-17)19(25)24(20(26)28-21)23-16-8-4-2-5-9-16/h2-14,23H,1H3/t21-/m0/s1
Definition date:	2021-12-22
Last modified:	2023-01-13
Release date:	2023-01-18
Identifier:	(5S)-3-anilino-5-methyl-5-(6-phenoxypyridin-3-yl)-1,3-oxazolidine-2,4-dione

QC9

QC9
Name:	(2~{R},3~{S},4~{S})-2,3,4,6-tetrakis(oxidanyl)hexane-1-sulfonic acid
Formula:	C6 H14 O7 S
SMILES:	OCC[CH](O)[CH](O)[CH](O)C[S](O)(=O)=O
InChi:	InChI=1S/C6H14O7S/c7-2-1-4(8)6(10)5(9)3-14(11,12)13/h4-10H,1-3H2,(H,11,12,13)/t4-,5-,6-/m0/s1
Definition date:	2022-10-25
Last modified:	2023-01-13
Release date:	2023-01-18
Identifier:	(2~{R},3~{S},4~{S})-2,3,4,6-tetrakis(oxidanyl)hexane-1-sulfonic acid

QIH

QIH
Name:	1-[7-[[2-[[4-(4-ethylpiperazin-1-yl)phenyl]amino]pyridin-4-yl]amino]-2,3-dihydroindol-1-yl]ethanone
Formula:	C27 H32 N6 O
SMILES:	CCN1CCN(CC1)c2ccc(Nc3cc(Nc4cccc5CCN(C(C)=O)c45)ccn3)cc2
InChi:	InChI=1S/C27H32N6O/c1-3-31-15-17-32(18-16-31)24-9-7-22(8-10-24)30-26-19-23(11-13-28-26)29-25-6-4-5-21-12-14-33(20(2)34)27(21)25/h4-11,13,19H,3,12,14-18H2,1-2H3,(H2,28,29,30)
Definition date:	2022-10-31
Last modified:	2023-01-13
Release date:	2023-01-18
Identifier:	1-[7-[[2-[[4-(4-ethylpiperazin-1-yl)phenyl]amino]pyridin-4-yl]amino]-2,3-dihydroindol-1-yl]ethanone

3I4

3I4
Name:	(2S)-3-oxidanyl-2-[2-[(4-sulfamoylphenyl)methoxyamino]ethanoylamino]propanamide
Formula:	C12 H18 N4 O6 S
SMILES:	NC(=O)[CH](CO)NC(=O)CNOCc1ccc(cc1)[S](N)(=O)=O
InChi:	InChI=1S/C12H18N4O6S/c13-12(19)10(6-17)16-11(18)5-15-22-7-8-1-3-9(4-2-8)23(14,20)21/h1-4,10,15,17H,5-7H2,(H2,13,19)(H,16,18)(H2,14,20,21)/t10-/m0/s1
Definition date:	2021-06-25
Last modified:	2023-01-13
Release date:	2023-01-18
Identifier:	(2~{S})-3-oxidanyl-2-[2-[(4-sulfamoylphenyl)methoxyamino]ethanoylamino]propanamide

R0C

R0C
Name:	(2~{S})-2-methoxy-2-phenyl-~{N}-[5-[[(3~{R})-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide
Formula:	C19 H21 N7 O2 S
SMILES:	CO[CH](C(=O)Nc1sc(N[CH]2CCN(C2)c3cccnn3)nn1)c4ccccc4
InChi:	InChI=1S/C19H21N7O2S/c1-28-16(13-6-3-2-4-7-13)17(27)22-19-25-24-18(29-19)21-14-9-11-26(12-14)15-8-5-10-20-23-15/h2-8,10,14,16H,9,11-12H2,1H3,(H,21,24)(H,22,25,27)/t14-,16+/m1/s1
Definition date:	2022-11-21
Last modified:	2023-01-13
Release date:	2023-01-18
Identifier:	(2~{S})-2-methoxy-2-phenyl-~{N}-[5-[[(3~{R})-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide

R90

R90
Name:	~{N}-[5-[[(3~{R})-1-(5-azanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-phenyl-ethanamide
Formula:	C16 H18 N8 O S2
SMILES:	Nc1sc(nn1)N2CC[CH](C2)Nc3sc(NC(=O)Cc4ccccc4)nn3
InChi:	InChI=1S/C16H18N8OS2/c17-13-20-23-16(26-13)24-7-6-11(9-24)18-14-21-22-15(27-14)19-12(25)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H2,17,20)(H,18,21)(H,19,22,25)/t11-/m1/s1
Definition date:	2022-11-28
Last modified:	2023-01-13
Release date:	2023-01-18
Identifier:	~{N}-[5-[[(3~{R})-1-(5-azanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-phenyl-ethanamide

S5N

S5N
Name:	N-((1,4-dimethyl-2-oxo-1,2-dihydroquinolin-6-yl)methyl)benzenesulfonamide
Formula:	C18 H18 N2 O3 S
SMILES:	CN1C(=O)C=C(C)c2cc(CN[S](=O)(=O)c3ccccc3)ccc12
InChi:	InChI=1S/C18H18N2O3S/c1-13-10-18(21)20(2)17-9-8-14(11-16(13)17)12-19-24(22,23)15-6-4-3-5-7-15/h3-11,19H,12H2,1-2H3
Synonyms:	~{N}-[(1,4-dimethyl-2-oxidanylidene-quinolin-6-yl)methyl]benzenesulfonamide
Definition date:	2020-11-08
Last modified:	2023-01-13
Release date:	2023-01-18
Identifier:	~{N}-[(1,4-dimethyl-2-oxidanylidene-quinolin-6-yl)methyl]benzenesulfonamide

CXI

CXI
Name:	2-(3-phenyloxetan-3-yl)ethanamine
Formula:	C11 H15 N O
SMILES:	NCCC1(COC1)c2ccccc2
InChi:	InChI=1S/C11H15NO/c12-7-6-11(8-13-9-11)10-4-2-1-3-5-10/h1-5H,6-9,12H2
Definition date:	2022-04-06
Last modified:	2023-01-13
Release date:	2023-01-18
Identifier:	2-(3-phenyloxetan-3-yl)ethanamine

SIV

SIV
Name:	(3aS,6S,6aR)-3,3,3a,6-tetrahydroxytetrahydrofuro[3,2-b]furan-2(3H)-one (non-preferred name)
Formula:	C6 H8 O7
SMILES:	OC1COC2(O)C1OC(=O)C2(O)O
InChi:	InChI=1S/C6H8O7/c7-2-1-12-6(11)3(2)13-4(8)5(6,9)10/h2-3,7,9-11H,1H2/t2-,3+,6-/m0/s1
Definition date:	2022-07-05
Last modified:	2023-01-13
Release date:	2023-01-18
Identifier:	(3aS,6S,6aR)-3,3,3a,6-tetrahydroxytetrahydrofuro[3,2-b]furan-2(3H)-one (non-preferred name)

D0I

D0I
Name:	[(3~{R})-3-phenyl-1-(phenylmethyl)pyrrolidin-3-yl]methanol
Formula:	C18 H21 N O
SMILES:	OC[C]1(CCN(Cc2ccccc2)C1)c3ccccc3
InChi:	InChI=1S/C18H21NO/c20-15-18(17-9-5-2-6-10-17)11-12-19(14-18)13-16-7-3-1-4-8-16/h1-10,20H,11-15H2/t18-/m1/s1
Definition date:	2022-04-06
Last modified:	2023-01-13
Release date:	2023-01-18
Identifier:	[(3~{R})-3-phenyl-1-(phenylmethyl)pyrrolidin-3-yl]methanol

8BH

8BH
Name:	5-azanyl-3-[(~{Z})-1-cyano-2-(1~{H}-indol-3-yl)ethenyl]-1~{H}-pyrazole-4-carbonitrile
Formula:	C15 H10 N6
SMILES:	Nc1[nH]nc(C(=Cc2c[nH]c3ccccc23)C#N)c1C#N
InChi:	InChI=1S/C15H10N6/c16-6-9(14-12(7-17)15(18)21-20-14)5-10-8-19-13-4-2-1-3-11(10)13/h1-5,8,19H,(H3,18,20,21)/b9-5+
Synonyms:	Tyrphostin AG 1112
Definition date:	2022-03-04
Last modified:	2023-01-13
Release date:	2023-01-18
Identifier:	5-azanyl-3-[(~{Z})-1-cyano-2-(1~{H}-indol-3-yl)ethenyl]-1~{H}-pyrazole-4-carbonitrile

TKR

TKR
Name:	[1-[2-oxidanylidene-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]-1,2,3-triazolidin-4-yl]methyl hydrogen carbonate
Formula:	C14 H21 N5 O6 S
SMILES:	N[S](=O)(=O)c1ccc(CCNC(=O)CN2CC(COC(O)=O)NN2)cc1
InChi:	InChI=1S/C14H21N5O6S/c15-26(23,24)12-3-1-10(2-4-12)5-6-16-13(20)8-19-7-11(17-18-19)9-25-14(21)22/h1-4,11,17-18H,5-9H2,(H,16,20)(H,21,22)(H2,15,23,24)
Definition date:	2023-01-10
Last modified:	2023-01-13
Release date:	2023-01-18
Identifier:	[1-[2-oxidanylidene-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]-1,2,3-triazolidin-4-yl]methyl hydrogen carbonate

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