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QU5

QU5
Name:	4-methoxycyclohexa-2,5-diene-1-thione
Formula:	C7 H10 O S
SMILES:	CO[CH]1C=C[CH](S)C=C1
InChi:	InChI=1S/C7H10OS/c1-8-6-2-4-7(9)5-3-6/h2-7,9H,1H3/t6-,7+
Definition date:	2020-08-11
Last modified:	2021-04-16
Release date:	2021-04-21
Identifier:	4-methoxycyclohexa-2,5-diene-1-thiol

RTQ

RTQ
Name:	(2R,5S,12R)-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0-5,10]tetracosa- 1(24),20,22-triene-4,11,14,17-tetrone
Formula:	C35 H45 N3 O8
SMILES:	COc1ccc(CC[CH]2OC(=O)[CH]3CCCCN3C(=O)[CH](NC(=O)CNC(=O)COc4cccc2c4)C5CCCCC5)cc1OC
InChi:	InChI=1S/C35H45N3O8/c1-43-29-17-15-23(19-30(29)44-2)14-16-28-25-11-8-12-26(20-25)45-22-32(40)36-21-31(39)37-33(24-9-4-3-5-10-24)34(41)38-18-7-6-13-27(38)35(42)46-28/h8,11-12,15,17,19-20,24,27-28,33H,3-7,9-10,13-14,16,18,21-22H2,1-2H3,(H,36,40)(H,37,39)/t27-,28+,33+/m0/s1
Synonyms:	(2~{R},5~{S},12~{R})-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^{5,10}]tetracosa-1(24),20,22-triene-4,11,14,17-tetrone
Definition date:	2020-10-20
Last modified:	2021-04-16
Release date:	2021-04-21
Identifier:	(2~{R},5~{S},12~{R})-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^{5,10}]tetracosa-1(24),20,22-triene-4,11,14,17-tetrone

RTT

RTT
Name:	(2'R,5'S,12'R)-12'-cyclohexyl-2'-[2-(3,4-dimethoxyphenyl)ethyl]-3',19'-dioxa-10',13',16'-triazaspiro[cyclopropane-1,15'- tricyclo[18.3.1.0-5,10]tetracosane]-1'(24'),20',22'-triene-4',11',14',17'-tetrone
Formula:	C37 H47 N3 O8
SMILES:	COc1ccc(CC[CH]2OC(=O)[CH]3CCCCN3C(=O)[CH](NC(=O)C4(CC4)NC(=O)COc5cccc2c5)C6CCCCC6)cc1OC
InChi:	InChI=1S/C37H47N3O8/c1-45-30-17-15-24(21-31(30)46-2)14-16-29-26-11-8-12-27(22-26)47-23-32(41)39-37(18-19-37)36(44)38-33(25-9-4-3-5-10-25)34(42)40-20-7-6-13-28(40)35(43)48-29/h8,11-12,15,17,21-22,25,28-29,33H,3-7,9-10,13-14,16,18-20,23H2,1-2H3,(H,38,44)(H,39,41)/t28-,29+,33+/m0/s1
Synonyms:	(2~{R},5~{S},12~{R})-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]spiro[3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^{5,10}]tetracosa-1(24),20,22-triene-15,1'-cyclopropane]-4,11,14,17-tetrone
Definition date:	2020-10-20
Last modified:	2021-04-16
Release date:	2021-04-21
Identifier:	(2~{R},5~{S},12~{R})-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]spiro[3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^{5,10}]tetracosa-1(24),20,22-triene-15,1'-cyclopropane]-4,11,14,17-tetrone

S8N

S8N
Name:	(2~{R},5~{S},12~{R})-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-15,15,16-trimethyl-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^{5,10}]tetracosa-1(24),20,22-triene-4,11,14,17-tetrone
Formula:	C38 H51 N3 O8
SMILES:	COc1ccc(CC[CH]2OC(=O)[CH]3CCCCN3C(=O)[CH](NC(=O)C(C)(C)N(C)C(=O)COc4cccc2c4)C5CCCCC5)cc1OC
InChi:	InChI=1S/C38H51N3O8/c1-38(2)37(45)39-34(26-12-7-6-8-13-26)35(43)41-21-10-9-16-29(41)36(44)49-30(19-17-25-18-20-31(46-4)32(22-25)47-5)27-14-11-15-28(23-27)48-24-33(42)40(38)3/h11,14-15,18,20,22-23,26,29-30,34H,6-10,12-13,16-17,19,21,24H2,1-5H3,(H,39,45)/t29-,30+,34+/m0/s1
Definition date:	2020-11-11
Last modified:	2021-04-16
Release date:	2021-04-21
Identifier:	(2~{R},5~{S},12~{R})-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-15,15,16-trimethyl-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^{5,10}]tetracosa-1(24),20,22-triene-4,11,14,17-tetrone

SDQ

SDQ
Name:	phenylmethanethiol
Formula:	C7 H8 S
SMILES:	SCc1ccccc1
InChi:	InChI=1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
Definition date:	2020-11-13
Last modified:	2021-04-16
Release date:	2021-04-21
Identifier:	phenylmethanethiol

TNW

TNW
Name:	7-chloranyl-4-(dimethylamino)-1-(3-methylphenyl)quinazolin-2-one
Formula:	C17 H16 Cl N3 O
SMILES:	CN(C)C1=NC(=O)N(c2cccc(C)c2)c3cc(Cl)ccc13
InChi:	InChI=1S/C17H16ClN3O/c1-11-5-4-6-13(9-11)21-15-10-12(18)7-8-14(15)16(20(2)3)19-17(21)22/h4-10H,1-3H3
Definition date:	2021-01-12
Last modified:	2021-04-16
Release date:	2021-04-21
Identifier:	7-chloranyl-4-(dimethylamino)-1-(3-methylphenyl)quinazolin-2-one

TNZ

TNZ
Name:	6-chloranyl-2-methoxy-4-phenyl-quinazoline
Formula:	C15 H11 Cl N2 O
SMILES:	COc1nc2ccc(Cl)cc2c(n1)c3ccccc3
InChi:	InChI=1S/C15H11ClN2O/c1-19-15-17-13-8-7-11(16)9-12(13)14(18-15)10-5-3-2-4-6-10/h2-9H,1H3
Definition date:	2021-01-12
Last modified:	2021-04-16
Release date:	2021-04-21
Identifier:	6-chloranyl-2-methoxy-4-phenyl-quinazoline

TO5

TO5
Name:	7-chloranyl-4-(dimethylamino)-1-pyridin-3-yl-quinazolin-2-one
Formula:	C15 H13 Cl N4 O
SMILES:	CN(C)C1=NC(=O)N(c2cccnc2)c3cc(Cl)ccc13
InChi:	InChI=1S/C15H13ClN4O/c1-19(2)14-12-6-5-10(16)8-13(12)20(15(21)18-14)11-4-3-7-17-9-11/h3-9H,1-2H3
Definition date:	2021-01-12
Last modified:	2021-04-16
Release date:	2021-04-21
Identifier:	7-chloranyl-4-(dimethylamino)-1-pyridin-3-yl-quinazolin-2-one

TO8

TO8
Name:	7-chloranyl-4-(dimethylamino)-1~{H}-quinazolin-2-one
Formula:	C10 H10 Cl N3 O
SMILES:	CN(C)C1=NC(=O)Nc2cc(Cl)ccc12
InChi:	InChI=1S/C10H10ClN3O/c1-14(2)9-7-4-3-6(11)5-8(7)12-10(15)13-9/h3-5H,1-2H3,(H,12,13,15)
Definition date:	2021-01-12
Last modified:	2021-04-16
Release date:	2021-04-21
Identifier:	7-chloranyl-4-(dimethylamino)-1~{H}-quinazolin-2-one

TOW

TOW
Name:	7-chloranyl-4-(dimethylamino)-1-(2-hydroxyethyl)quinazolin-2-one
Formula:	C12 H14 Cl N3 O2
SMILES:	CN(C)C1=NC(=O)N(CCO)c2cc(Cl)ccc12
InChi:	InChI=1S/C12H14ClN3O2/c1-15(2)11-9-4-3-8(13)7-10(9)16(5-6-17)12(18)14-11/h3-4,7,17H,5-6H2,1-2H3
Definition date:	2021-01-12
Last modified:	2021-04-16
Release date:	2021-04-21
Identifier:	7-chloranyl-4-(dimethylamino)-1-(2-hydroxyethyl)quinazolin-2-one

TQB

TQB
Name:	7-chloranyl-4-(dimethylamino)-1-phenyl-quinazolin-2-one
Formula:	C16 H14 Cl N3 O
SMILES:	CN(C)C1=NC(=O)N(c2ccccc2)c3cc(Cl)ccc13
InChi:	InChI=1S/C16H14ClN3O/c1-19(2)15-13-9-8-11(17)10-14(13)20(16(21)18-15)12-6-4-3-5-7-12/h3-10H,1-2H3
Definition date:	2021-01-12
Last modified:	2021-04-16
Release date:	2021-04-21
Identifier:	7-chloranyl-4-(dimethylamino)-1-phenyl-quinazolin-2-one

TQE

TQE
Name:	4-(dimethylamino)-6-ethoxy-1~{H}-1,3,5-triazin-2-one
Formula:	C7 H12 N4 O2
SMILES:	CCOC1=NC(=NC(=O)N1)N(C)C
InChi:	InChI=1S/C7H12N4O2/c1-4-13-7-9-5(11(2)3)8-6(12)10-7/h4H2,1-3H3,(H,8,9,10,12)
Definition date:	2021-01-12
Last modified:	2021-04-16
Release date:	2021-04-21
Identifier:	4-(dimethylamino)-6-ethoxy-1~{H}-1,3,5-triazin-2-one

F9X

F9X
Name:	(2S,3R)-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-3-oxidanyl-pentanoic acid
Formula:	C13 H21 N2 O8 P
SMILES:	CC[CH](O)[CH](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
InChi:	InChI=1S/C13H21N2O8P/c1-3-10(16)11(13(18)19)15-5-9-8(6-23-24(20,21)22)4-14-7(2)12(9)17/h4,10-11,15-17H,3,5-6H2,1-2H3,(H,18,19)(H2,20,21,22)/t10-,11+/m1/s1
Definition date:	2020-04-22
Last modified:	2021-04-16
Release date:	2021-04-21
Identifier:	(2~{S},3~{R})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-3-oxidanyl-pentanoic acid

EZ3

EZ3
Name:	(3R)-3-[(R)-[(2R,6S)-6-methyloxan-2-yl]-oxidanyl-methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one
Formula:	C16 H20 O6
SMILES:	C[CH]1CCC[CH](O1)[CH](O)[CH]2Cc3cc(O)cc(O)c3C(=O)O2
InChi:	InChI=1S/C16H20O6/c1-8-3-2-4-12(21-8)15(19)13-6-9-5-10(17)7-11(18)14(9)16(20)22-13/h5,7-8,12-13,15,17-19H,2-4,6H2,1H3/t8-,12+,13+,15+/m0/s1
Definition date:	2020-02-26
Last modified:	2021-04-16
Release date:	2021-04-21
Identifier:	(3~{R})-3-[(~{R})-[(2~{R},6~{S})-6-methyloxan-2-yl]-oxidanyl-methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one

FX6

FX6
Name:	(2S)-2-[(6-azanyl-9H-purin-8-yl)sulfanyl]butanoic acid
Formula:	C9 H11 N5 O2 S
SMILES:	CC[CH](Sc1[nH]c2ncnc(N)c2n1)C(O)=O
InChi:	InChI=1S/C9H11N5O2S/c1-2-4(8(15)16)17-9-13-5-6(10)11-3-12-7(5)14-9/h3-4H,2H2,1H3,(H,15,16)(H3,10,11,12,13,14)/t4-/m0/s1
Definition date:	2020-06-30
Last modified:	2021-04-16
Release date:	2021-04-21
Identifier:	(2~{S})-2-[(6-azanyl-9~{H}-purin-8-yl)sulfanyl]butanoic acid

FZU

FZU
Name:	(2R,3R,4R,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
Formula:	C6 H12 O6
SMILES:	OC[C]1(O)OC[CH](O)[CH](O)[CH]1O
InChi:	InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m0/s1
Definition date:	2020-07-10
Last modified:	2021-04-16
Release date:	2021-04-21
Identifier:	(2~{R},3~{R},4~{R},5~{S})-2-(hydroxymethyl)oxane-2,3,4,5-tetrol

GXU

GXU
Name:	1-(2-methoxyethyl)-2-methyl-3-(pyrazin-2-ylmethyl)benzo[f]benzimidazol-3-ium-4,9-dione
Formula:	C20 H19 N4 O3
SMILES:	COCCn1c(C)[n+](Cc2cnccn2)c3C(=O)c4ccccc4C(=O)c13
InChi:	InChI=1S/C20H19N4O3/c1-13-23(9-10-27-2)17-18(24(13)12-14-11-21-7-8-22-14)20(26)16-6-4-3-5-15(16)19(17)25/h3-8,11H,9-10,12H2,1-2H3/q+1
Definition date:	2020-10-08
Last modified:	2021-04-16
Release date:	2021-04-21
Identifier:	1-(2-methoxyethyl)-2-methyl-3-(pyrazin-2-ylmethyl)benzo[f]benzimidazol-3-ium-4,9-dione

J41

J41
Name:	5-methyl-2,3-diphenylpyrazolo[1,5-a]pyrimidin-7(4H)-one
Formula:	C19 H15 N3 O
SMILES:	c4cccc(c3c1n(C(C=C(N1)C)=O)nc3c2ccccc2)c4
InChi:	InChI=1S/C19H15N3O/c1-13-12-16(23)22-19(20-13)17(14-8-4-2-5-9-14)18(21-22)15-10-6-3-7-11-15/h2-12,20H,1H3
Definition date:	2018-08-08
Last modified:	2021-04-16
Release date:	2021-04-21
Identifier:	5-methyl-2,3-diphenylpyrazolo[1,5-a]pyrimidin-7(4H)-one

J4A

J4A
Name:	6-(4-hydroxyphenyl)-5-methyl-2-phenyl-3-(piperidin-1-yl)pyrazolo[1,5-a]pyrimidin-7(4H)-one
Formula:	C24 H24 N4 O2
SMILES:	c5(ccc(C3=C(Nc2c(c(c1ccccc1)nn2C3=O)N4CCCCC4)C)cc5)O
InChi:	InChI=1S/C24H24N4O2/c1-16-20(17-10-12-19(29)13-11-17)24(30)28-23(25-16)22(27-14-6-3-7-15-27)21(26-28)18-8-4-2-5-9-18/h2,4-5,8-13,25,29H,3,6-7,14-15H2,1H3
Definition date:	2018-08-08
Last modified:	2021-04-16
Release date:	2021-04-21
Identifier:	6-(4-hydroxyphenyl)-5-methyl-2-phenyl-3-(piperidin-1-yl)pyrazolo[1,5-a]pyrimidin-7(4H)-one

UKS

UKS
Name:	[(1R)-4-phenyl-1-{[N-(pyrazine-2-carbonyl)-D-norvalyl]amino}butyl]boronic acid
Formula:	C20 H27 B N4 O4
SMILES:	C(CCC)(NC(c1cnccn1)=O)C(=O)NC(B(O)O)CCCc2ccccc2
InChi:	InChI=1S/C20H27BN4O4/c1-2-7-16(24-20(27)17-14-22-12-13-23-17)19(26)25-18(21(28)29)11-6-10-15-8-4-3-5-9-15/h3-5,8-9,12-14,16,18,28-29H,2,6-7,10-11H2,1H3,(H,24,27)(H,25,26)/t16-,18+/m1/s1
Definition date:	2020-05-20
Last modified:	2021-04-09
Release date:	2021-04-14
Identifier:	[(1R)-4-phenyl-1-{[N-(pyrazine-2-carbonyl)-D-norvalyl]amino}butyl]boronic acid

VFP

VFP
Name:	6-{4-[(furo[3,2-c]pyridin-4-yl)oxy]-2-methylphenyl}-1,5-dimethylpyrimidine-2,4(1H,3H)-dione
Formula:	C20 H17 N3 O4
SMILES:	c21occc1c(ncc2)Oc3ccc(c(c3)C)C4=C(C(NC(N4C)=O)=O)C
InChi:	InChI=1S/C20H17N3O4/c1-11-10-13(27-19-15-7-9-26-16(15)6-8-21-19)4-5-14(11)17-12(2)18(24)22-20(25)23(17)3/h4-10H,1-3H3,(H,22,24,25)
Definition date:	2020-08-10
Last modified:	2021-04-09
Release date:	2021-04-14
Identifier:	6-{4-[(furo[3,2-c]pyridin-4-yl)oxy]-2-methylphenyl}-1,5-dimethylpyrimidine-2,4(1H,3H)-dione

U8W

U8W
Name:	(2~{S},3~{S},4~{R})-2,3,4,5-tetrakis(oxidanyl)-6-phosphonooxy-hexane-1-sulfonic acid
Formula:	C6 H15 O11 P S
SMILES:	O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH](O)C[S](O)(=O)=O
InChi:	InChI=1S/C6H15O11PS/c7-3(1-17-18(11,12)13)5(9)6(10)4(8)2-19(14,15)16/h3-10H,1-2H2,(H2,11,12,13)(H,14,15,16)/t3-,4+,5+,6+/m0/s1
Definition date:	2021-02-03
Last modified:	2021-04-09
Release date:	2021-04-14
Identifier:	(2~{S},3~{S},4~{R})-2,3,4,5-tetrakis(oxidanyl)-6-phosphonooxy-hexane-1-sulfonic acid

U8Z

U8Z
Name:	[(~{E})-2,3-bis(oxidanyl)prop-1-enyl] dihydrogen phosphate
Formula:	C3 H7 O6 P
SMILES:	OCC(O)=CO[P](O)(O)=O
InChi:	InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h2,4-5H,1H2,(H2,6,7,8)/b3-2+
Definition date:	2021-02-03
Last modified:	2021-04-09
Release date:	2021-04-14
Identifier:	[(~{E})-2,3-bis(oxidanyl)prop-1-enyl] dihydrogen phosphate

XQV

XQV
Name:	N-{3-[(8-phenyl[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]phenyl}propanamide
Formula:	C21 H19 N5 O
SMILES:	c1(cccc(NC(CC)=O)c1)Nc3nn4cccc(c2ccccc2)c4n3
InChi:	InChI=1S/C21H19N5O/c1-2-19(27)22-16-10-6-11-17(14-16)23-21-24-20-18(12-7-13-26(20)25-21)15-8-4-3-5-9-15/h3-14H,2H2,1H3,(H,22,27)(H,23,25)
Definition date:	2021-01-06
Last modified:	2021-04-09
Release date:	2021-04-14
Identifier:	N-{3-[(8-phenyl[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]phenyl}propanamide

V22

V22
Name:	~{N}-[[6-[(cyclohexylmethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]-4-oxidanylidene-1~{H}-pyrido[1,2-a]pyrimidine-2-carboxamide
Formula:	C25 H29 N6 O2
SMILES:	O=C(NCc1cn2cc(CNCC3CCCCC3)ccc2n1)C4=CC(=O)[n]5ccccc5N4
InChi:	InChI=1S/C25H29N6O2/c32-24-12-21(29-23-8-4-5-11-31(23)24)25(33)27-15-20-17-30-16-19(9-10-22(30)28-20)14-26-13-18-6-2-1-3-7-18/h4-5,8-12,16-18,26H,1-3,6-7,13-15H2,(H,27,33)(H,29,32)
Definition date:	2021-04-07
Last modified:	2021-04-09
Release date:	2021-04-14
Identifier:	~{N}-[[6-[(cyclohexylmethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]-4-oxidanylidene-1~{H}-pyrido[1,2-a]pyrimidine-2-carboxamide

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