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Q70

Q70
Name:	(2S,3R)-N'-[(3S)-1-methyl-2-oxidanylidene-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2,3-bis[3,3,3-tris(fluoranyl)propyl]butanediamide
Formula:	C26 H26 F6 N4 O3
SMILES:	CN1C(=O)[CH](NC(=O)[CH](CCC(F)(F)F)[CH](CCC(F)(F)F)C(N)=O)N=C(c2ccccc2)c3ccccc13
InChi:	InChI=1S/C26H26F6N4O3/c1-36-19-10-6-5-9-18(19)20(15-7-3-2-4-8-15)34-22(24(36)39)35-23(38)17(12-14-26(30,31)32)16(21(33)37)11-13-25(27,28)29/h2-10,16-17,22H,11-14H2,1H3,(H2,33,37)(H,35,38)/t16-,17+,22+/m0/s1
Definition date:	2023-08-28
Last modified:	2024-08-09
Release date:	2024-08-14
Identifier:	(2~{S},3~{R})-~{N}'-[(3~{S})-1-methyl-2-oxidanylidene-5-phenyl-3~{H}-1,4-benzodiazepin-3-yl]-2,3-bis[3,3,3-tris(fluoranyl)propyl]butanediamide

FT9

FT9
Name:	(1R,3S,5Z)-4-methylidene-5-[(E)-3-[3-[7,7,7-tris(fluoranyl)-6-oxidanyl-6-(trifluoromethyl)hept-3-ynyl]phenyl]pent-2-enylidene]cyclohexane-1,3-diol
Formula:	C26 H28 F6 O3
SMILES:	CCC(=CC=C1C[CH](O)C[CH](O)C1=C)c2cccc(CCC#CCC(O)(C(F)(F)F)C(F)(F)F)c2
InChi:	InChI=1S/C26H28F6O3/c1-3-19(11-12-20-15-22(33)16-23(34)17(20)2)21-10-7-9-18(14-21)8-5-4-6-13-24(35,25(27,28)29)26(30,31)32/h7,9-12,14,22-23,33-35H,2-3,5,8,13,15-16H2,1H3/b19-11+,20-12-/t22-,23+/m1/s1
Definition date:	2023-07-20
Last modified:	2024-08-09
Release date:	2024-08-14
Identifier:	(1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-[7,7,7-tris(fluoranyl)-6-oxidanyl-6-(trifluoromethyl)hept-3-ynyl]phenyl]pent-2-enylidene]cyclohexane-1,3-diol

FVB

FVB
Name:	(1R,3S,5Z)-4-methylidene-5-[(E)-3-[3-[7,7,7-tris(fluoranyl)-6-oxidanyl-6-(trifluoromethyl)heptyl]phenyl]pent-2-enylidene]cyclohexane-1,3-diol
Formula:	C26 H32 F6 O3
SMILES:	CCC(=CC=C1C[CH](O)C[CH](O)C1=C)c2cccc(CCCCCC(O)(C(F)(F)F)C(F)(F)F)c2
InChi:	InChI=1S/C26H32F6O3/c1-3-19(11-12-20-15-22(33)16-23(34)17(20)2)21-10-7-9-18(14-21)8-5-4-6-13-24(35,25(27,28)29)26(30,31)32/h7,9-12,14,22-23,33-35H,2-6,8,13,15-16H2,1H3/b19-11+,20-12-/t22-,23+/m1/s1
Definition date:	2023-07-20
Last modified:	2024-08-09
Release date:	2024-08-14
Identifier:	(1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-[7,7,7-tris(fluoranyl)-6-oxidanyl-6-(trifluoromethyl)heptyl]phenyl]pent-2-enylidene]cyclohexane-1,3-diol

EZI

EZI
Name:	4-(7-Hydroxy-2-isopropyl-4-oxoquinazolin-3(4H)-yl)benzonitrile
Formula:	C18 H15 N3 O2
SMILES:	CC(C)C1=Nc2cc(O)ccc2C(=O)N1c3ccc(cc3)C#N
InChi:	InChI=1S/C18H15N3O2/c1-11(2)17-20-16-9-14(22)7-8-15(16)18(23)21(17)13-5-3-12(10-19)4-6-13/h3-9,11,22H,1-2H3
Synonyms:	Vanilloid receptor antagonist 1
Definition date:	2023-06-20
Last modified:	2024-08-09
Release date:	2024-08-14
Identifier:	4-(7-oxidanyl-4-oxidanylidene-2-propan-2-yl-quinazolin-3-yl)benzenecarbonitrile

GJX

GJX
Name:	(1S,3R)-5-[4-(8-nitroquinolin-5-yl)piperazin-1-yl]carbonyladamantan-2-one
Formula:	C24 H26 N4 O4
SMILES:	[O-][N+](=O)c1ccc(N2CCN(CC2)C(=O)C34CC5C[CH](C3)C(=O)[CH](C5)C4)c6cccnc16
InChi:	InChI=1S/C24H26N4O4/c29-22-16-10-15-11-17(22)14-24(12-15,13-16)23(30)27-8-6-26(7-9-27)19-3-4-20(28(31)32)21-18(19)2-1-5-25-21/h1-5,15-17H,6-14H2/t15-,16-,17+,24-
Definition date:	2020-09-02
Last modified:	2024-08-09
Release date:	2024-08-14
Identifier:	(1~{S},3~{R})-5-[4-(8-nitroquinolin-5-yl)piperazin-1-yl]carbonyladamantan-2-one

A1D5U

A1D5U
Name:	methyl (2~{R})-2-phenyl-2-[(2~{R})-piperidin-2-yl]ethanoate
Formula:	C14 H19 N O2
SMILES:	COC(=O)[CH]([CH]1CCCCN1)c2ccccc2
InChi:	InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/t12-,13-/m1/s1
Synonyms:	Dexmethylphenidate
Definition date:	2024-01-31
Last modified:	2024-08-09
Release date:	2024-08-14
Identifier:	methyl (2~{R})-2-phenyl-2-[(2~{R})-piperidin-2-yl]ethanoate

A1H8A

A1H8A
Name:	(1~{S})-2-[(2-carbamimidamido-1,3-thiazol-5-yl)methyl]-~{N}-[(4-fluorophenyl)methyl]-3-oxidanylidene-1~{H}-isoindole-1-carboxamide
Formula:	C21 H19 F N6 O2 S
SMILES:	NC(=N)Nc1sc(CN2[CH](C(=O)NCc3ccc(F)cc3)c4ccccc4C2=O)cn1
InChi:	InChI=1S/C21H19FN6O2S/c22-13-7-5-12(6-8-13)9-25-18(29)17-15-3-1-2-4-16(15)19(30)28(17)11-14-10-26-21(31-14)27-20(23)24/h1-8,10,17H,9,11H2,(H,25,29)(H4,23,24,26,27)/t17-/m0/s1
Definition date:	2024-04-12
Last modified:	2024-08-09
Release date:	2024-08-14
Identifier:	(1~{S})-2-[(2-carbamimidamido-1,3-thiazol-5-yl)methyl]-~{N}-[(4-fluorophenyl)methyl]-3-oxidanylidene-1~{H}-isoindole-1-carboxamide

A1H8B

A1H8B
Name:	(3~{S})-2-[(5-azanyl-1~{H}-pyrrolo[3,2-b]pyridin-2-yl)methyl]-6-fluoranyl-1'-[(4-fluorophenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione
Formula:	C26 H21 F2 N5 O2
SMILES:	Nc1ccc2[nH]c(CN3C(=O)c4cc(F)ccc4[C]35CCN(Cc6ccc(F)cc6)C5=O)cc2n1
InChi:	InChI=1S/C26H21F2N5O2/c27-16-3-1-15(2-4-16)13-32-10-9-26(25(32)35)20-6-5-17(28)11-19(20)24(34)33(26)14-18-12-22-21(30-18)7-8-23(29)31-22/h1-8,11-12,30H,9-10,13-14H2,(H2,29,31)/t26-/m0/s1
Definition date:	2024-04-12
Last modified:	2024-08-09
Release date:	2024-08-14
Identifier:	(3~{S})-2-[(5-azanyl-1~{H}-pyrrolo[3,2-b]pyridin-2-yl)methyl]-6-fluoranyl-1'-[(4-fluorophenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione

A1IIZ

A1IIZ
Name:	2,4-bis(oxidanylidene)-1-[2-oxidanylidene-2-[[(2S)-3-oxidanylidene-3-(propylamino)-2-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanoylamino]propyl]amino]ethyl]pyrimidine-5-carboxamide
Formula:	C23 H27 N9 O7
SMILES:	CCCNC(=O)[CH](CNC(=O)CN1C=C(C(N)=O)C(=O)NC1=O)NC(=O)CCc2onc(n2)c3cccnc3
InChi:	InChI=1S/C23H27N9O7/c1-2-7-26-22(37)15(10-27-17(34)12-32-11-14(19(24)35)21(36)30-23(32)38)28-16(33)5-6-18-29-20(31-39-18)13-4-3-8-25-9-13/h3-4,8-9,11,15H,2,5-7,10,12H2,1H3,(H2,24,35)(H,26,37)(H,27,34)(H,28,33)(H,30,36,38)/t15-/m0/s1
Definition date:	2024-07-26
Last modified:	2024-08-09
Release date:	2024-08-14
Identifier:	2,4-bis(oxidanylidene)-1-[2-oxidanylidene-2-[[(2~{S})-3-oxidanylidene-3-(propylamino)-2-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanoylamino]propyl]amino]ethyl]pyrimidine-5-carboxamide

A1IJ4

A1IJ4
Name:	4-[3-(aminomethyl)phenoxy]butylcarbamic acid
Formula:	C12 H18 N2 O3
SMILES:	NCc1cccc(OCCCCNC(O)=O)c1
InChi:	InChI=1S/C12H18N2O3/c13-9-10-4-3-5-11(8-10)17-7-2-1-6-14-12(15)16/h3-5,8,14H,1-2,6-7,9,13H2,(H,15,16)
Definition date:	2024-08-06
Last modified:	2024-08-09
Release date:	2024-08-14
Identifier:	4-[3-(aminomethyl)phenoxy]butylcarbamic acid

A1L3H

A1L3H
Name:	(1~{R},3~{R},8~{R})-4,8,12,15,15-pentamethyltricyclo[9.3.1.0^{3,8}]pentadeca-4,11-diene
Formula:	C20 H32
SMILES:	CC1=C2CC[C]3(C)CCC=C(C)[CH]3C[CH](CC1)C2(C)C
InChi:	InChI=1S/C20H32/c1-14-7-6-11-20(5)12-10-17-15(2)8-9-16(13-18(14)20)19(17,3)4/h7,16,18H,6,8-13H2,1-5H3/t16-,18+,20-/m1/s1
Definition date:	2024-08-05
Last modified:	2024-08-09
Release date:	2024-08-14
Identifier:	(1~{R},3~{R},8~{R})-4,8,12,15,15-pentamethyltricyclo[9.3.1.0^{3,8}]pentadeca-4,11-diene

A1LVJ

A1LVJ
Name:	5-[4-[[(1~{R})-1-[3-[bis(fluoranyl)methyl]-2-fluoranyl-phenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-7-oxidanylidene-pyrido[4,3-d]pyrimidin-8-yl]pyridine-2-carbonitrile
Formula:	C27 H24 F3 N7 O2
SMILES:	C[CH](NC1=NC(=NC2=C(C(=O)N(C=C12)N3CCOCC3)c4ccc(nc4)C#N)C)c5cccc(C(F)F)c5F
InChi:	InChI=1S/C27H24F3N7O2/c1-15(19-4-3-5-20(23(19)28)25(29)30)33-26-21-14-37(36-8-10-39-11-9-36)27(38)22(24(21)34-16(2)35-26)17-6-7-18(12-31)32-13-17/h3-7,13-15,25H,8-11H2,1-2H3,(H,33,34,35)/t15-/m1/s1
Definition date:	2023-12-22
Last modified:	2024-08-09
Release date:	2024-08-14
Identifier:	5-[4-[[(1~{R})-1-[3-[bis(fluoranyl)methyl]-2-fluoranyl-phenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-7-oxidanylidene-pyrido[4,3-d]pyrimidin-8-yl]pyridine-2-carbonitrile

I1Y

I1Y
Name:	{[(2,4-difluorophenyl)methyl]amino}(oxo)acetic acid
Formula:	C9 H7 F2 N O3
SMILES:	Fc1cc(F)ccc1CNC(=O)C(=O)O
InChi:	InChI=1S/C9H7F2NO3/c10-6-2-1-5(7(11)3-6)4-12-8(13)9(14)15/h1-3H,4H2,(H,12,13)(H,14,15)
Definition date:	2023-07-25
Last modified:	2024-08-09
Release date:	2024-08-14
Identifier:	{[(2,4-difluorophenyl)methyl]amino}(oxo)acetic acid

I2X

I2X
Name:	6-(difluoromethyl)pyrimidin-4-ol
Formula:	C5 H4 F2 N2 O
SMILES:	Oc1cc(ncn1)C(F)F
InChi:	InChI=1S/C5H4F2N2O/c6-5(7)3-1-4(10)9-2-8-3/h1-2,5H,(H,8,9,10)
Synonyms:	ISOTHIAZOLIDANONE ANALOGUE
Definition date:	2023-07-25
Last modified:	2024-08-09
Release date:	2024-08-14
Identifier:	6-(difluoromethyl)pyrimidin-4-ol

I4Q

I4Q
Name:	ethyl (2~{S})-2-benzamido-5-carbamimidamido-pentanoate
Formula:	C15 H22 N4 O3
SMILES:	CCOC(=O)[CH](CCCNC(N)=N)NC(=O)c1ccccc1
InChi:	InChI=1S/C15H22N4O3/c1-2-22-14(21)12(9-6-10-18-15(16)17)19-13(20)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,19,20)(H4,16,17,18)/t12-/m0/s1
Definition date:	2022-06-03
Last modified:	2024-08-09
Release date:	2024-08-14
Identifier:	ethyl (2~{S})-2-benzamido-5-carbamimidamido-pentanoate

IG8

IG8
Name:	(3~{R})-3-oxidanyldecanoic acid
Formula:	C10 H20 O3
SMILES:	CCCCCCC[CH](O)CC(O)=O
InChi:	InChI=1S/C10H20O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)/t9-/m1/s1
Definition date:	2023-08-01
Last modified:	2024-08-09
Release date:	2024-08-14
Identifier:	(3~{R})-3-oxidanyldecanoic acid

ILW

ILW
Name:	1,3,5-trimethoxybenzene
Formula:	C9 H12 O3
SMILES:	COc1cc(OC)cc(OC)c1
InChi:	InChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3
Definition date:	2023-08-01
Last modified:	2024-08-09
Release date:	2024-08-14
Identifier:	1,3,5-trimethoxybenzene

QDD

QDD
Name:	2-(8-azanyl-2-methanoyl-quinolin-4-yl)ethanoic acid
Formula:	C12 H10 N2 O4
SMILES:	Nc1cccc2c(CC(O)=O)cc(nc12)C(O)=O
InChi:	InChI=1S/C12H10N2O4/c13-8-3-1-2-7-6(5-10(15)16)4-9(12(17)18)14-11(7)8/h1-4H,5,13H2,(H,15,16)(H,17,18)
Definition date:	2018-10-24
Last modified:	2024-08-06
Release date:	2019-09-18
Identifier:	8-azanyl-4-(2-hydroxy-2-oxoethyl)quinoline-2-carboxylic acid

QUJ

QUJ
Name:	8-azanyl-4-(2-methylpropoxy)quinoline-2-carboxylic acid
Formula:	C14 H16 N2 O3
SMILES:	CC(C)COc1cc(nc2c(N)cccc12)C(O)=O
InChi:	InChI=1S/C14H16N2O3/c1-8(2)7-19-12-6-11(14(17)18)16-13-9(12)4-3-5-10(13)15/h3-6,8H,7,15H2,1-2H3,(H,17,18)
Definition date:	2016-05-24
Last modified:	2024-08-06
Release date:	2017-03-01
Identifier:	8-azanyl-4-(2-methylpropoxy)quinoline-2-carboxylic acid

QVE

QVE
Name:	8-azanyl-4-(2-hydroxy-2-oxoethyloxy)quinoline-2-carboxylic acid
Formula:	C12 H10 N2 O5
SMILES:	Nc1cccc2c(OCC(O)=O)cc(nc12)C(O)=O
InChi:	InChI=1S/C12H10N2O5/c13-7-3-1-2-6-9(19-5-10(15)16)4-8(12(17)18)14-11(6)7/h1-4H,5,13H2,(H,15,16)(H,17,18)
Definition date:	2016-05-24
Last modified:	2024-08-06
Release date:	2017-03-01
Identifier:	8-azanyl-4-(2-hydroxy-2-oxoethyloxy)quinoline-2-carboxylic acid

QVS

QVS
Name:	8-azanyl-4-oxidanyl-quinoline-2-carboxylic acid
Formula:	C10 H8 N2 O3
SMILES:	Nc1cccc2c(O)cc(nc12)C(O)=O
InChi:	InChI=1S/C10H8N2O3/c11-6-3-1-2-5-8(13)4-7(10(14)15)12-9(5)6/h1-4H,11H2,(H,12,13)(H,14,15)
Definition date:	2016-05-24
Last modified:	2024-08-06
Release date:	2017-03-01
Identifier:	8-azanyl-4-oxidanyl-quinoline-2-carboxylic acid

XN8

XN8
Name:	3',4'-demethoxy-nogalose-1-hydroxy-nogalamycinone
Formula:	C29 H32 O13
SMILES:	CO[CH]1[CH](O[CH](C)[CH](O)[C]1(C)O)O[CH]2C[C](C)(O)[CH](C(=O)OC)c3cc4C(=O)c5c(O)ccc(O)c5C(=O)c4c(O)c23
InChi:	InChI=1S/C29H32O13/c1-10-24(35)29(3,38)25(39-4)27(41-10)42-15-9-28(2,37)20(26(36)40-5)11-8-12-17(22(33)16(11)15)23(34)19-14(31)7-6-13(30)18(19)21(12)32/h6-8,10,15,20,24-25,27,30-31,33,35,37-38H,9H2,1-5H3/t10-,15-,20-,24-,25-,27-,28-,29+/m0/s1
Synonyms:	methyl (1R,2S,4S)-4-[(2R,3R,4R,5S,6S)-3-methoxy-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-methyl-2,5,7,10-tetrakis(oxidanyl)-6,11-bis(oxidanylidene)-3,4-dihydro-1H-tetracene-1-carboxylate
Definition date:	2023-11-06
Last modified:	2024-08-02
Release date:	2024-08-07
Identifier:	methyl (1~{R},2~{S},4~{S})-4-[(2~{R},3~{R},4~{R},5~{S},6~{S})-3-methoxy-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-methyl-2,5,7,10-tetrakis(oxidanyl)-6,11-bis(oxidanylidene)-3,4-dihydro-1~{H}-tetracene-1-carboxylate

Y60

Y60
Name:	(2~{R})-2-(~{tert}-butylamino)-1-(3-chlorophenyl)propan-1-one
Formula:	C13 H18 Cl N O
SMILES:	C[CH](NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChi:	InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3/t9-/m1/s1
Definition date:	2023-11-21
Last modified:	2024-08-02
Release date:	2024-08-07
Identifier:	(2~{R})-2-(~{tert}-butylamino)-1-(3-chlorophenyl)propan-1-one

Y73

Y73
Name:	N-[(2R,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]tetracosanamide
Formula:	C42 H81 N O3
SMILES:	O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCC/C=CCCCCCCCC
InChi:	InChI=1S/C42H81NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,35,37,40-41,44-45H,3-16,19-34,36,38-39H2,1-2H3,(H,43,46)/b18-17?,37-35+/t40-,41-/m1/s1
Definition date:	2023-06-12
Last modified:	2024-08-02
Release date:	2024-08-07
Identifier:	(15Z)-N-[(2R,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]tetracos-15-enamide

XA5

XA5
Name:	N,N'-di(acridin-9-yl)butane-1,4-diamine
Formula:	C30 H26 N4
SMILES:	C(CCNc1c2ccccc2nc3ccccc13)CNc4c5ccccc5nc6ccccc46
InChi:	InChI=1S/C30H26N4/c1-5-15-25-21(11-1)29(22-12-2-6-16-26(22)33-25)31-19-9-10-20-32-30-23-13-3-7-17-27(23)34-28-18-8-4-14-24(28)30/h1-8,11-18H,9-10,19-20H2,(H,31,33)(H,32,34)
Definition date:	2023-10-25
Last modified:	2024-08-02
Release date:	2024-08-07
Identifier:	~{N},~{N}'-di(acridin-9-yl)butane-1,4-diamine

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