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9J9

9J9
Name:	(6R)-4-hydroxy-6-methyl-3-(propan-2-yl)cyclohexa-2,4-dien-1-one
Formula:	C10 H14 O2
SMILES:	O=C1C=C(C(C)C)C(O)=CC1C
InChi:	InChI=1S/C10H14O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-7,12H,1-3H3
Definition date:	2021-10-18
Last modified:	2022-11-18
Release date:	2022-11-23
Identifier:	(6R)-4-hydroxy-6-methyl-3-(propan-2-yl)cyclohexa-2,4-dien-1-one

9LR

9LR
Name:	1-methyl-4-(propan-2-ylidene)cyclohex-1-ene
Formula:	C10 H16
SMILES:	C/C(C)=C1CC=C(C)CC1
InChi:	InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3
Definition date:	2021-10-20
Last modified:	2022-11-18
Release date:	2022-11-23
Identifier:	1-methyl-4-(propan-2-ylidene)cyclohex-1-ene

9MI

9MI
Name:	1-methyl-4-(propan-2-yl)cyclohexa-1,3-diene
Formula:	C10 H16
SMILES:	CC(C)C1=CC=C(C)CC1
InChi:	InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8H,5,7H2,1-3H3
Definition date:	2021-10-20
Last modified:	2022-11-18
Release date:	2022-11-23
Identifier:	1-methyl-4-(propan-2-yl)cyclohexa-1,3-diene

9NI

9NI
Name:	1-methyl-4-(propan-2-yl)cyclohexa-1,4-diene
Formula:	C10 H16
SMILES:	CC1=CCC(=CC1)C(C)C
InChi:	InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,7-8H,5-6H2,1-3H3
Definition date:	2021-10-20
Last modified:	2022-11-18
Release date:	2022-11-23
Identifier:	1-methyl-4-(propan-2-yl)cyclohexa-1,4-diene

9PJ

9PJ
Name:	5-(difluoromethyl)-3-{[1-{[(3S)-5-fluoro-2-methyl-6-oxo-3,6-dihydropyridin-3-yl]methyl}-6-oxo-4-(1,1,2,2-tetrafluoroethyl)-1,6-dihydropyrimidin-5-yl]oxy}-2-methylbenzonitrile
Formula:	C22 H15 F7 N4 O3
SMILES:	FC(F)C(F)(F)C=1N=CN(CC2C=C(F)C(=O)N=C2C)C(=O)C=1Oc1cc(cc(C#N)c1C)C(F)F
InChi:	InChI=1S/C22H15F7N4O3/c1-9-12(6-30)3-11(18(24)25)5-15(9)36-16-17(22(28,29)21(26)27)31-8-33(20(16)35)7-13-4-14(23)19(34)32-10(13)2/h3-5,8,13,18,21H,7H2,1-2H3/t13-/m0/s1
Definition date:	2021-10-25
Last modified:	2022-11-18
Release date:	2022-11-23
Identifier:	5-(difluoromethyl)-3-{[1-{[(3S)-5-fluoro-2-methyl-6-oxo-3,6-dihydropyridin-3-yl]methyl}-6-oxo-4-(1,1,2,2-tetrafluoroethyl)-1,6-dihydropyrimidin-5-yl]oxy}-2-methylbenzonitrile

9PS

9PS
Name:	4-[(~{E})-2-naphthalen-2-ylethenyl]benzene-1,2-diol
Formula:	C18 H14 O2
SMILES:	Oc1ccc(C=Cc2ccc3ccccc3c2)cc1O
InChi:	InChI=1S/C18H14O2/c19-17-10-8-14(12-18(17)20)6-5-13-7-9-15-3-1-2-4-16(15)11-13/h1-12,19-20H/b6-5+
Definition date:	2021-11-19
Last modified:	2022-11-18
Release date:	2022-11-23
Identifier:	4-[(~{E})-2-naphthalen-2-ylethenyl]benzene-1,2-diol

9QI

9QI
Name:	5-(difluoromethyl)-3-({1-[(5-fluoro-2-oxo-1,2-dihydropyridin-3-yl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)-1,6-dihydropyrimidin-5-yl}oxy)-2-methylbenzonitrile
Formula:	C21 H13 F7 N4 O3
SMILES:	FC(F)C(F)(F)C=1N=CN(CC2=CC(F)=CNC2=O)C(=O)C=1Oc1cc(cc(C#N)c1C)C(F)F
InChi:	InChI=1S/C21H13F7N4O3/c1-9-11(5-29)2-10(17(23)24)4-14(9)35-15-16(21(27,28)20(25)26)31-8-32(19(15)34)7-12-3-13(22)6-30-18(12)33/h2-4,6,8,17,20H,7H2,1H3,(H,30,33)
Definition date:	2021-10-25
Last modified:	2022-11-18
Release date:	2022-11-23
Identifier:	5-(difluoromethyl)-3-({1-[(5-fluoro-2-oxo-1,2-dihydropyridin-3-yl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)-1,6-dihydropyrimidin-5-yl}oxy)-2-methylbenzonitrile

9RJ

9RJ
Name:	4-[(~{E})-2-naphthalen-1-ylethenyl]benzene-1,2-diol
Formula:	C18 H14 O2
SMILES:	Oc1ccc(C=Cc2cccc3ccccc23)cc1O
InChi:	InChI=1S/C18H14O2/c19-17-11-9-13(12-18(17)20)8-10-15-6-3-5-14-4-1-2-7-16(14)15/h1-12,19-20H/b10-8+
Definition date:	2021-11-19
Last modified:	2022-11-18
Release date:	2022-11-23
Identifier:	4-[(~{E})-2-naphthalen-1-ylethenyl]benzene-1,2-diol

9ZL

9ZL
Name:	~{N}-[[2-(3-chloranyl-4-propan-2-yloxy-phenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
Formula:	C19 H17 Cl F3 N3 O S
SMILES:	CC(C)Oc1ccc(cc1Cl)c2sc(CNc3ccnc(c3)C(F)(F)F)cn2
InChi:	InChI=1S/C19H17ClF3N3OS/c1-11(2)27-16-4-3-12(7-15(16)20)18-26-10-14(28-18)9-25-13-5-6-24-17(8-13)19(21,22)23/h3-8,10-11H,9H2,1-2H3,(H,24,25)
Definition date:	2021-11-22
Last modified:	2022-11-18
Release date:	2022-11-23
Identifier:	~{N}-[[2-(3-chloranyl-4-propan-2-yloxy-phenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine

A0F

A0F
Name:	N-[[2-(4-phenoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
Formula:	C22 H16 F3 N3 O S
SMILES:	FC(F)(F)c1cc(NCc2sc(nc2)c3ccc(Oc4ccccc4)cc3)ccn1
InChi:	InChI=1S/C22H16F3N3OS/c23-22(24,25)20-12-16(10-11-26-20)27-13-19-14-28-21(30-19)15-6-8-18(9-7-15)29-17-4-2-1-3-5-17/h1-12,14H,13H2,(H,26,27)
Synonyms:	N-((2-(4-phenoxyphenyl)thiazol-5-yl)methyl)-2-(trifluoromethyl)pyridin-4-amine
Definition date:	2021-11-23
Last modified:	2022-11-18
Release date:	2022-11-23
Identifier:	~{N}-[[2-(4-phenoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine

AKF

AKF
Name:	(1R,3S,4R)-1-azabicyclo[2.2.2]octan-3-yl {2-[2-(4-fluoro-3-hydroxyphenyl)-1,3-thiazol-4-yl]propan-2-yl}carbamate
Formula:	C20 H24 F N3 O3 S
SMILES:	O=C(OC1CN2CCC1CC2)NC(C)(C)c1csc(n1)c1cc(O)c(F)cc1
InChi:	InChI=1S/C20H24FN3O3S/c1-20(2,23-19(26)27-16-10-24-7-5-12(16)6-8-24)17-11-28-18(22-17)13-3-4-14(21)15(25)9-13/h3-4,9,11-12,16,25H,5-8,10H2,1-2H3,(H,23,26)/t16-/m1/s1
Definition date:	2021-11-09
Last modified:	2022-11-11
Release date:	2022-11-16
Identifier:	(1R,3S,4R)-1-azabicyclo[2.2.2]octan-3-yl {2-[2-(4-fluoro-3-hydroxyphenyl)-1,3-thiazol-4-yl]propan-2-yl}carbamate

OCF

OCF
Name:	3-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]oxypropanoic acid
Formula:	C11 H15 N2 O8 P
SMILES:	Cc1ncc(CO[P](O)(O)=O)c(C=NOCCC(O)=O)c1O
InChi:	InChI=1S/C11H15N2O8P/c1-7-11(16)9(5-13-20-3-2-10(14)15)8(4-12-7)6-21-22(17,18)19/h4-5,16H,2-3,6H2,1H3,(H,14,15)(H2,17,18,19)/b13-5+
Synonyms:	PYRIDOXAMINE-5'-PHOSPHATE linked to 3-aminooxypropionic acid
Definition date:	2022-09-04
Last modified:	2022-11-11
Release date:	2022-11-16
Identifier:	3-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]oxypropanoic acid

LNF

LNF
Name:	diethyl-[3-[[4-(4,5,9-trimethyl-10H-indolo[3,2-b]quinolin-5-ium-11-yl)phenyl]carbonylamino]propyl]azanium
Formula:	C32 H38 N4 O
SMILES:	CC[NH+](CC)CCCNC(=O)c1ccc(cc1)c2c3[nH]c4c(C)cccc4c3[n+](C)c5c(C)cccc25
InChi:	InChI=1S/C32H36N4O/c1-6-36(7-2)20-10-19-33-32(37)24-17-15-23(16-18-24)27-25-13-9-12-22(4)30(25)35(5)31-26-14-8-11-21(3)28(26)34-29(27)31/h8-9,11-18H,6-7,10,19-20H2,1-5H3,(H,33,37)/p+2
Synonyms:	4,N5,9-Trimethyl-11-(4-((3-diethylaminopropyl)carbamoyl)phenyl-10H-indolo[3,2-b]quinolinium
Definition date:	2022-07-07
Last modified:	2022-11-11
Release date:	2022-11-16
Identifier:	diethyl-[3-[[4-(4,5,9-trimethyl-10~{H}-indolo[3,2-b]quinolin-5-ium-11-yl)phenyl]carbonylamino]propyl]azanium

PW0

PW0
Name:	(~{Z})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]pent-2-enedioic acid
Formula:	C13 H17 N2 O9 P
SMILES:	Cc1ncc(CO[P](O)(O)=O)c(CN=C(CCC(O)=O)C(O)=O)c1O
InChi:	InChI=1S/C13H17N2O9P/c1-7-12(18)9(8(4-14-7)6-24-25(21,22)23)5-15-10(13(19)20)2-3-11(16)17/h4,18H,2-3,5-6H2,1H3,(H,16,17)(H,19,20)(H2,21,22,23)
Definition date:	2022-10-05
Last modified:	2022-11-11
Release date:	2022-11-16
Identifier:	2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylimino]pentanedioic acid

KA9

KA9
Name:	1,3-dimethyl-5-[[6-(phenylmethylsulfanyl)pyrimidin-4-yl]amino]benzimidazol-2-one
Formula:	C20 H19 N5 O S
SMILES:	CN1C(=O)N(C)c2cc(Nc3cc(SCc4ccccc4)ncn3)ccc12
InChi:	InChI=1S/C20H19N5OS/c1-24-16-9-8-15(10-17(16)25(2)20(24)26)23-18-11-19(22-13-21-18)27-12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,21,22,23)
Definition date:	2022-05-23
Last modified:	2022-11-11
Release date:	2022-11-16
Identifier:	1,3-dimethyl-5-[[6-(phenylmethylsulfanyl)pyrimidin-4-yl]amino]benzimidazol-2-one

KCB

KCB
Name:	(5~{S},7~{R})-5-(4-chlorophenyl)-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
Formula:	C20 H21 Cl N4 O3
SMILES:	COc1ccc([CH]2C[CH](Nc3ncnn23)c4ccc(Cl)cc4)c(OC)c1OC
InChi:	InChI=1S/C20H21ClN4O3/c1-26-17-9-8-14(18(27-2)19(17)28-3)16-10-15(12-4-6-13(21)7-5-12)24-20-22-11-23-25(16)20/h4-9,11,15-16H,10H2,1-3H3,(H,22,23,24)/t15-,16+/m0/s1
Definition date:	2022-05-23
Last modified:	2022-11-11
Release date:	2022-11-16
Identifier:	(5~{S},7~{R})-5-(4-chlorophenyl)-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

QJI

QJI
Name:	~{N}-(2-chlorophenyl)-6-piperidin-4-yl-imidazo[1,2-a]pyridine-3-carboxamide
Formula:	C19 H19 Cl N4 O
SMILES:	Clc1ccccc1NC(=O)c2cnc3ccc(cn23)C4CCNCC4
InChi:	InChI=1S/C19H19ClN4O/c20-15-3-1-2-4-16(15)23-19(25)17-11-22-18-6-5-14(12-24(17)18)13-7-9-21-10-8-13/h1-6,11-13,21H,7-10H2,(H,23,25)
Definition date:	2022-11-08
Last modified:	2022-11-11
Release date:	2022-11-16
Identifier:	~{N}-(2-chlorophenyl)-6-piperidin-4-yl-imidazo[1,2-a]pyridine-3-carboxamide

JKC

JKC
Name:	(2S)-2-azanyl-5-(phenylmethoxycarbonylamino)pentanoic acid
Formula:	C13 H18 N2 O4
SMILES:	N[CH](CCCNC(=O)OCc1ccccc1)C(O)=O
InChi:	InChI=1S/C13H18N2O4/c14-11(12(16)17)7-4-8-15-13(18)19-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9,14H2,(H,15,18)(H,16,17)/t11-/m0/s1
Definition date:	2022-08-18
Last modified:	2022-11-11
Release date:	2022-11-16
Identifier:	(2~{S})-2-azanyl-5-(phenylmethoxycarbonylamino)pentanoic acid

JKU

JKU
Name:	(2S)-2-[[(2S)-2-[2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic acid
Formula:	C31 H33 N9 O8
SMILES:	NC1=Nc2nc(cnc2C(=O)N1)C(=O)NCC(=O)N[CH](Cc3ccccc3)C(=O)N[CH](CCCNC(=O)OCc4ccccc4)C(O)=O
InChi:	InChI=1S/C31H33N9O8/c32-30-39-25-24(28(44)40-30)34-15-22(37-25)26(42)35-16-23(41)36-21(14-18-8-3-1-4-9-18)27(43)38-20(29(45)46)12-7-13-33-31(47)48-17-19-10-5-2-6-11-19/h1-6,8-11,15,20-21H,7,12-14,16-17H2,(H,33,47)(H,35,42)(H,36,41)(H,38,43)(H,45,46)(H3,32,37,39,40,44)/t20-,21-/m0/s1
Definition date:	2022-08-18
Last modified:	2022-11-11
Release date:	2022-11-16
Identifier:	(2~{S})-2-[[(2~{S})-2-[2-[(2-azanyl-4-oxidanylidene-3~{H}-pteridin-7-yl)carbonylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic acid

TTU

TTU
Name:	[(1'R)-1'-(4-{[(3S)-1-ethylpyrrolidin-3-yl]oxy}phenyl)-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
Formula:	C30 H32 N2 O3
SMILES:	CCN1CCC(C1)Oc1ccc(cc1)C1c2ccc(O)cc2CC2(CC2)N1C(=O)c1ccccc1
InChi:	InChI=1S/C30H32N2O3/c1-2-31-17-14-26(20-31)35-25-11-8-21(9-12-25)28-27-13-10-24(33)18-23(27)19-30(15-16-30)32(28)29(34)22-6-4-3-5-7-22/h3-13,18,26,28,33H,2,14-17,19-20H2,1H3/t26-,28+/m0/s1
Definition date:	2022-07-28
Last modified:	2022-11-11
Release date:	2022-11-16
Identifier:	[(1'R)-1'-(4-{[(3S)-1-ethylpyrrolidin-3-yl]oxy}phenyl)-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone

QNR

QNR
Name:	3~{H}-pyrrolo[2,3-c]isoquinolin-5-amine
Formula:	C11 H9 N3
SMILES:	Nc1nc2[nH]ccc2c3ccccc13
InChi:	InChI=1S/C11H9N3/c12-10-8-4-2-1-3-7(8)9-5-6-13-11(9)14-10/h1-6H,(H3,12,13,14)
Definition date:	2022-11-09
Last modified:	2022-11-11
Release date:	2022-11-16
Identifier:	3~{H}-pyrrolo[2,3-c]isoquinolin-5-amine

K4C

K4C
Name:	ethyl 5-propyl-7-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
Formula:	C16 H17 N5 O2
SMILES:	CCCc1nc2ncnn2c(c3ccncc3)c1C(=O)OCC
InChi:	InChI=1S/C16H17N5O2/c1-3-5-12-13(15(22)23-4-2)14(11-6-8-17-9-7-11)21-16(20-12)18-10-19-21/h6-10H,3-5H2,1-2H3
Definition date:	2022-05-19
Last modified:	2022-11-11
Release date:	2022-11-16
Identifier:	ethyl 5-propyl-7-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

M5U

M5U
Name:	dimethyl 2,2'-((12Z,122Z,4S,6Z,8E,10E,15S,17Z,19E,21E)-2,13-dioxo-3,14-dioxa-1(4,2),12(2,4)-dioxazolacyclodocosaphane-6,8,10,17,19,21-hexaene-4,15-diyl)(2S,2'S,3S,3'S,4E,4'E)-bis(3-hydroxyhex-4-enoate)
Formula:	C38 H42 N2 O12
SMILES:	COC(=O)[CH]([CH](O)C=CC)[CH]1CC=CC=CC=Cc2occ(n2)C(=O)O[CH](CC=CC=CC=Cc3occ(n3)C(=O)O1)[CH]([CH](O)C=CC)C(=O)OC
InChi:	InChI=1S/C38H42N2O12/c1-5-17-27(41)33(37(45)47-3)29-19-13-9-7-11-15-22-32-40-26(24-50-32)36(44)52-30(34(38(46)48-4)28(42)18-6-2)20-14-10-8-12-16-21-31-39-25(23-49-31)35(43)51-29/h5-18,21-24,27-30,33-34,41-42H,19-20H2,1-4H3/b11-7+,12-8+,13-9-,14-10-,17-5+,18-6+,21-16+,22-15+/t27-,28-,29-,30-,33-,34-/m0/s1
Synonyms:	methyl (E,2S,3S)-2-[(4S,6Z,8E,10E,18S,20Z,22E,24E)-18-[(E,2S,3S)-1-methoxy-3-oxidanyl-1-oxidanylidene-hex-4-en-2-yl]-2,16-bis(oxidanylidene)-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.1^{12,15}]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-3-oxidanyl-hex-4-enoate
Definition date:	2022-07-22
Last modified:	2022-11-11
Release date:	2022-11-16
Identifier:	methyl (~{E},2~{S},3~{S})-2-[(4~{S},6~{Z},8~{E},10~{E},18~{S},20~{Z},22~{E},24~{E})-18-[(~{E},2~{S},3~{S})-1-methoxy-3-oxidanyl-1-oxidanylidene-hex-4-en-2-yl]-2,16-bis(oxidanylidene)-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.1^{12,15}]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-3-oxidanyl-hex-4-enoate

K4O

K4O
Name:	~{N}-[(2-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
Formula:	C13 H12 F N5
SMILES:	Cc1cc(NCc2ccccc2F)n3ncnc3n1
InChi:	InChI=1S/C13H12FN5/c1-9-6-12(19-13(18-9)16-8-17-19)15-7-10-4-2-3-5-11(10)14/h2-6,8,15H,7H2,1H3
Definition date:	2022-05-19
Last modified:	2022-11-11
Release date:	2022-11-16
Identifier:	~{N}-[(2-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

K4X

K4X
Name:	2-[2-[[(6~{S})-3-cyano-6-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]ethanoylamino]ethanoic acid
Formula:	C16 H16 F3 N3 O3 S
SMILES:	C[CH]1CCc2nc(SCC(=O)NCC(O)=O)c(C#N)c(c2C1)C(F)(F)F
InChi:	InChI=1S/C16H16F3N3O3S/c1-8-2-3-11-9(4-8)14(16(17,18)19)10(5-20)15(22-11)26-7-12(23)21-6-13(24)25/h8H,2-4,6-7H2,1H3,(H,21,23)(H,24,25)/t8-/m0/s1
Definition date:	2022-05-19
Last modified:	2022-11-11
Release date:	2022-11-16
Identifier:	2-[2-[[(6~{S})-3-cyano-6-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]ethanoylamino]ethanoic acid

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