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98Q

98Q
Name:	5-methoxy-6-(trifluoromethyl)-1~{H}-indole
Formula:	C10 H8 F3 N O
SMILES:	COc1cc2cc[nH]c2cc1C(F)(F)F
InChi:	InChI=1S/C10H8F3NO/c1-15-9-4-6-2-3-14-8(6)5-7(9)10(11,12)13/h2-5,14H,1H3
Definition date:	2017-04-28
Last modified:	2021-06-25
Release date:	2021-06-30
Identifier:	5-methoxy-6-(trifluoromethyl)-1~{H}-indole

98T

98T
Name:	methyl 3-iodanyl-4-oxidanyl-benzoate
Formula:	C8 H7 I O3
SMILES:	COC(=O)c1ccc(O)c(I)c1
InChi:	InChI=1S/C8H7IO3/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,10H,1H3
Definition date:	2017-04-28
Last modified:	2021-06-25
Release date:	2021-06-30
Identifier:	methyl 3-iodanyl-4-oxidanyl-benzoate

98W

98W
Name:	dimethyl 5-oxidanylbenzene-1,3-dicarboxylate
Formula:	C10 H10 O5
SMILES:	COC(=O)c1cc(O)cc(c1)C(=O)OC
InChi:	InChI=1S/C10H10O5/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h3-5,11H,1-2H3
Definition date:	2017-04-28
Last modified:	2021-06-25
Release date:	2021-06-30
Identifier:	dimethyl 5-oxidanylbenzene-1,3-dicarboxylate

98Z

98Z
Name:	1~{H}-indole-3-carbonitrile
Formula:	C9 H6 N2
SMILES:	N#Cc1c[nH]c2ccccc12
InChi:	InChI=1S/C9H6N2/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H
Definition date:	2017-04-28
Last modified:	2021-06-25
Release date:	2021-06-30
Identifier:	1~{H}-indole-3-carbonitrile

9EQ

9EQ
Name:	1-[2,6-bis(oxidanyl)phenyl]ethanone
Formula:	C8 H8 O3
SMILES:	CC(=O)c1c(O)cccc1O
InChi:	InChI=1S/C8H8O3/c1-5(9)8-6(10)3-2-4-7(8)11/h2-4,10-11H,1H3
Definition date:	2017-05-12
Last modified:	2021-06-25
Release date:	2021-06-30
Identifier:	1-[2,6-bis(oxidanyl)phenyl]ethanone

HKP

HKP
Name:	(7R)-8-cyclopentyl-7-(cyclopentylmethyl)-2-[(3,5-dichloro-4-hydroxyphenyl)amino]-5-methyl-7,8-dihydropteridin-6(5H)-one
Formula:	C24 H29 Cl2 N5 O2
SMILES:	c42c(N(C(C(CC1CCCC1)N2C3CCCC3)=O)C)cnc(n4)Nc5cc(Cl)c(c(c5)Cl)O
InChi:	InChI=1S/C24H29Cl2N5O2/c1-30-20-13-27-24(28-15-11-17(25)21(32)18(26)12-15)29-22(20)31(16-8-4-5-9-16)19(23(30)33)10-14-6-2-3-7-14/h11-14,16,19,32H,2-10H2,1H3,(H,27,28,29)/t19-/m1/s1
Definition date:	2018-07-10
Last modified:	2021-06-25
Release date:	2021-06-30
Identifier:	(7R)-8-cyclopentyl-7-(cyclopentylmethyl)-2-[(3,5-dichloro-4-hydroxyphenyl)amino]-5-methyl-7,8-dihydropteridin-6(5H)-one

NMR

NMR
Name:	[3,5-bis(chloranyl)phenyl]-oxidanyl-oxidanylidene-boron
Formula:	C6 H4 B Cl2 O2
SMILES:	O[B](=O)c1cc(Cl)cc(Cl)c1
InChi:	InChI=1S/C6H4BCl2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,10H
Definition date:	2021-02-26
Last modified:	2021-06-25
Release date:	2021-06-30
Identifier:	[3,5-bis(chloranyl)phenyl]-oxidanyl-oxidanylidene-boron

T3K

T3K
Name:	3-[(~{E})-1-(3-cyclopentyloxy-4-methoxy-phenyl)ethylideneamino]oxy-1-morpholin-4-yl-propan-1-one
Formula:	C21 H30 N2 O5
SMILES:	COc1ccc(cc1OC2CCCC2)C(C)=NOCCC(=O)N3CCOCC3
InChi:	InChI=1S/C21H30N2O5/c1-16(22-27-12-9-21(24)23-10-13-26-14-11-23)17-7-8-19(25-2)20(15-17)28-18-5-3-4-6-18/h7-8,15,18H,3-6,9-14H2,1-2H3/b22-16+
Definition date:	2020-12-14
Last modified:	2021-06-25
Release date:	2021-06-30
Identifier:	3-[(~{E})-1-(3-cyclopentyloxy-4-methoxy-phenyl)ethylideneamino]oxy-1-morpholin-4-yl-propan-1-one

UJQ

UJQ
Name:	9~{H}-xanthene-9-carboxylic acid
Formula:	C14 H10 O3
SMILES:	OC(=O)C1c2ccccc2Oc3ccccc13
InChi:	InChI=1S/C14H10O3/c15-14(16)13-9-5-1-3-7-11(9)17-12-8-4-2-6-10(12)13/h1-8,13H,(H,15,16)
Definition date:	2021-02-25
Last modified:	2021-06-25
Release date:	2021-06-30
Identifier:	9~{H}-xanthene-9-carboxylic acid

UJZ

UJZ
Name:	4-bromanyl-6-(trifluoromethyl)-1~{H}-benzimidazole
Formula:	C8 H4 Br F3 N2
SMILES:	FC(F)(F)c1cc(Br)c2nc[nH]c2c1
InChi:	InChI=1S/C8H4BrF3N2/c9-5-1-4(8(10,11)12)2-6-7(5)14-3-13-6/h1-3H,(H,13,14)
Definition date:	2021-02-26
Last modified:	2021-06-25
Release date:	2021-06-30
Identifier:	4-bromanyl-6-(trifluoromethyl)-1~{H}-benzimidazole

UK2

UK2
Name:	(4-methyl-3-nitro-phenyl)-oxidanyl-oxidanylidene-boron
Formula:	C7 H8 B N O4
SMILES:	Cc1ccc(cc1[N+]([O-])=O)B(O)O
InChi:	InChI=1S/C7H8BNO4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4,10-11H,1H3
Definition date:	2021-02-26
Last modified:	2021-06-25
Release date:	2021-06-30
Identifier:	(4-methyl-3-nitro-phenyl)boronic acid

UKE

UKE
Name:	5-methoxy-1,3-benzoxazole-2-carboxylic acid
Formula:	C9 H7 N O4
SMILES:	COc1ccc2oc(nc2c1)C(O)=O
InChi:	InChI=1S/C9H7NO4/c1-13-5-2-3-7-6(4-5)10-8(14-7)9(11)12/h2-4H,1H3,(H,11,12)
Synonyms:	5-Methoxybenzo[d]oxazole-2-carboxylic acid
Definition date:	2021-02-26
Last modified:	2021-06-25
Release date:	2021-06-30
Identifier:	5-methoxy-1,3-benzoxazole-2-carboxylic acid

UKH

UKH
Name:	p-nitrophenylboronic acid
Formula:	C6 H6 B N O4
SMILES:	OB(O)c1ccc(cc1)[N+]([O-])=O
InChi:	InChI=1S/C6H6BNO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4,9-10H
Synonyms:	(4-nitrophenyl)boronic acid
Definition date:	2021-02-26
Last modified:	2021-06-25
Release date:	2021-06-30
Identifier:	(4-nitrophenyl)boronic acid

UKK

UKK
Name:	6-phenoxy-3-pyridinamine
Formula:	C11 H10 N2 O
SMILES:	Nc1ccc(Oc2ccccc2)nc1
InChi:	InChI=1S/C11H10N2O/c12-9-6-7-11(13-8-9)14-10-4-2-1-3-5-10/h1-8H,12H2
Synonyms:	6-phenoxypyridin-3-amine
Definition date:	2021-02-27
Last modified:	2021-06-25
Release date:	2021-06-30
Identifier:	6-phenoxypyridin-3-amine

UMH

UMH
Name:	6-methoxyquinoline-3-carboxylic acid
Formula:	C11 H9 N O3
SMILES:	COc1ccc2ncc(cc2c1)C(O)=O
InChi:	InChI=1S/C11H9NO3/c1-15-9-2-3-10-7(5-9)4-8(6-12-10)11(13)14/h2-6H,1H3,(H,13,14)
Definition date:	2021-03-02
Last modified:	2021-06-25
Release date:	2021-06-30
Identifier:	6-methoxyquinoline-3-carboxylic acid

UOK

UOK
Name:	2-(5-methoxy-1~{H}-indol-3-yl)ethanenitrile
Formula:	C11 H10 N2 O
SMILES:	COc1ccc2[nH]cc(CC#N)c2c1
InChi:	InChI=1S/C11H10N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4H2,1H3
Definition date:	2021-03-03
Last modified:	2021-06-25
Release date:	2021-06-30
Identifier:	2-(5-methoxy-1~{H}-indol-3-yl)ethanenitrile

HVO

HVO
Name:	1-[4-(3-tert-butyl-4-oxidanyl-phenoxy)phenyl]ethanone
Formula:	C18 H20 O3
SMILES:	CC(=O)c1ccc(Oc2ccc(O)c(c2)C(C)(C)C)cc1
InChi:	InChI=1S/C18H20O3/c1-12(19)13-5-7-14(8-6-13)21-15-9-10-17(20)16(11-15)18(2,3)4/h5-11,20H,1-4H3
Synonyms:	1-[4-(3-tert-Butyl-4-hydroxyphenoxy)phenyl]ethan-1-one
Definition date:	2021-02-10
Last modified:	2021-06-25
Release date:	2021-06-30
Identifier:	1-[4-(3-~{tert}-butyl-4-oxidanyl-phenoxy)phenyl]ethanone

HZC

HZC
Name:	[(1S,2S,5R)-5-methyl-2-propan-2-yl-cyclohexyl]methanamine
Formula:	C11 H23 N
SMILES:	CC(C)[CH]1CC[CH](C)C[CH]1CN
InChi:	InChI=1S/C11H23N/c1-8(2)11-5-4-9(3)6-10(11)7-12/h8-11H,4-7,12H2,1-3H3/t9-,10-,11+/m1/s1
Definition date:	2021-02-26
Last modified:	2021-06-25
Release date:	2021-06-30
Identifier:	[(1~{S},2~{S},5~{R})-5-methyl-2-propan-2-yl-cyclohexyl]methanamine

HZL

HZL
Name:	[(2S)-3-[2-[(E)-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]ethoxy-oxidanyl-phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxy-propyl] (Z)-octadec-9-enoate
Formula:	C61 H104 N O8 P
SMILES:	CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C)OC(=O)CCCCCCCC=CCCCCCCCC
InChi:	InChI=1S/C61H104NO8P/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43-59(63)67-52-57(70-60(64)44-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)53-69-71(65,66)68-51-50-62-49-47-55(4)41-38-40-54(3)45-46-58-56(5)42-39-48-61(58,6)7/h22-25,38,40-41,45-47,49,57H,8-21,26-37,39,42-44,48,50-53H2,1-7H3,(H,65,66)/b24-22-,25-23-,41-38+,46-45+,54-40+,55-47+,62-49+/t57-/m0/s1
Definition date:	2021-03-03
Last modified:	2021-06-25
Release date:	2021-06-30
Identifier:	[(2~{S})-3-[2-[(~{E})-[(2~{E},4~{E},6~{E},8~{E})-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]ethoxy-oxidanyl-phosphoryl]oxy-2-[(~{Z})-octadec-9-enoyl]oxy-propyl] (~{Z})-octadec-9-enoate

JGW

JGW
Name:	2-methyl-3-[4-[[4-(trifluoromethyloxy)phenyl]methyl]phenyl]-3~{H}-quinolin-4-one
Formula:	C24 H18 F3 N O2
SMILES:	CC1=Nc2ccccc2C(=O)[CH]1c3ccc(Cc4ccc(OC(F)(F)F)cc4)cc3
InChi:	InChI=1S/C24H18F3NO2/c1-15-22(23(29)20-4-2-3-5-21(20)28-15)18-10-6-16(7-11-18)14-17-8-12-19(13-9-17)30-24(25,26)27/h2-13,22H,14H2,1H3/t22-/m0/s1
Definition date:	2019-02-25
Last modified:	2021-06-25
Release date:	2021-06-30
Identifier:	2-methyl-3-[4-[[4-(trifluoromethyloxy)phenyl]methyl]phenyl]-3~{H}-quinolin-4-one

JHB

JHB
Name:	7-chloranyl-3-methyl-2-[4-[[4-(trifluoromethyloxy)phenyl]methyl]phenyl]-1~{H}-quinolin-4-one
Formula:	C24 H17 Cl F3 N O2
SMILES:	CC1=C(Nc2cc(Cl)ccc2C1=O)c3ccc(Cc4ccc(OC(F)(F)F)cc4)cc3
InChi:	InChI=1S/C24H17ClF3NO2/c1-14-22(29-21-13-18(25)8-11-20(21)23(14)30)17-6-2-15(3-7-17)12-16-4-9-19(10-5-16)31-24(26,27)28/h2-11,13H,12H2,1H3,(H,29,30)
Definition date:	2019-02-25
Last modified:	2021-06-25
Release date:	2021-06-30
Identifier:	7-chloranyl-3-methyl-2-[4-[[4-(trifluoromethyloxy)phenyl]methyl]phenyl]-1~{H}-quinolin-4-one

JHE

JHE
Name:	3-methyl-1-oxidanyl-2-[4-[[4-(trifluoromethyloxy)phenyl]methyl]phenyl]quinolin-4-one
Formula:	C24 H18 F3 N O3
SMILES:	CC1=C(N(O)c2ccccc2C1=O)c3ccc(Cc4ccc(OC(F)(F)F)cc4)cc3
InChi:	InChI=1S/C24H18F3NO3/c1-15-22(28(30)21-5-3-2-4-20(21)23(15)29)18-10-6-16(7-11-18)14-17-8-12-19(13-9-17)31-24(25,26)27/h2-13,30H,14H2,1H3
Definition date:	2019-02-25
Last modified:	2021-06-25
Release date:	2021-06-30
Identifier:	3-methyl-1-oxidanyl-2-[4-[[4-(trifluoromethyloxy)phenyl]methyl]phenyl]quinolin-4-one

VYJ

VYJ
Name:	11-cyclopentyl-2-({2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
Formula:	C36 H46 N8 O3
SMILES:	C1(CCN(CC1)C(c6cc(c(Nc4ncc3N(C(=O)c2ccccc2N(c3n4)C5CCCC5)C)cc6)OCC)=O)N7CCN(C)CC7
InChi:	InChI=1S/C36H46N8O3/c1-4-47-32-23-25(34(45)43-17-15-26(16-18-43)42-21-19-40(2)20-22-42)13-14-29(32)38-36-37-24-31-33(39-36)44(27-9-5-6-10-27)30-12-8-7-11-28(30)35(46)41(31)3/h7-8,11-14,23-24,26-27H,4-6,9-10,15-22H2,1-3H3,(H,37,38,39)
Definition date:	2020-09-21
Last modified:	2021-06-25
Release date:	2021-06-30
Identifier:	11-cyclopentyl-2-({2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one

S8Q

S8Q
Name:	2-[(~{Z})-1-(3-cyclopentyloxy-4-methoxy-phenyl)ethylideneamino]oxy-1-[(2~{S},6~{S})-2,6-dimethylmorpholin-4-yl]ethanone
Formula:	C22 H32 N2 O5
SMILES:	COc1ccc(cc1OC2CCCC2)C(C)=NOCC(=O)N3C[CH](C)O[CH](C)C3
InChi:	InChI=1S/C22H32N2O5/c1-15-12-24(13-16(2)28-15)22(25)14-27-23-17(3)18-9-10-20(26-4)21(11-18)29-19-7-5-6-8-19/h9-11,15-16,19H,5-8,12-14H2,1-4H3/b23-17-/t15-,16-/m0/s1
Definition date:	2020-11-11
Last modified:	2021-06-25
Release date:	2021-06-30
Identifier:	2-[(~{Z})-1-(3-cyclopentyloxy-4-methoxy-phenyl)ethylideneamino]oxy-1-[(2~{S},6~{S})-2,6-dimethylmorpholin-4-yl]ethanone

S9W

S9W
Name:	~{N}-[3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]phenyl]-4-methanoyl-oxane-4-carboxamide
Formula:	C25 H30 Br N3 O3
SMILES:	Brc1ccc(CN2CCN(CC2)Cc3cccc(NC(=O)C4(CCOCC4)C=O)c3)cc1
InChi:	InChI=1S/C25H30BrN3O3/c26-22-6-4-20(5-7-22)17-28-10-12-29(13-11-28)18-21-2-1-3-23(16-21)27-24(31)25(19-30)8-14-32-15-9-25/h1-7,16,19H,8-15,17-18H2,(H,27,31)
Definition date:	2020-11-13
Last modified:	2021-06-25
Release date:	2021-06-30
Identifier:	~{N}-[3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]phenyl]-4-methanoyl-oxane-4-carboxamide

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