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USE

USE
Name:	Orientin
Formula:	C21 H20 O11
SMILES:	OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2c(O)cc(O)c3C(=O)C=C(Oc23)c4ccc(O)c(O)c4
InChi:	InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2/t14-,17-,18+,19-,21+/m1/s1
Synonyms:	2-[3,4-bis(oxidanyl)phenyl]-8-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-5,7-bis(oxidanyl)chromen-4-one
Definition date:	2021-03-12
Last modified:	2021-07-23
Release date:	2021-07-28
Identifier:	2-[3,4-bis(oxidanyl)phenyl]-8-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-5,7-bis(oxidanyl)chromen-4-one

YFY

YFY
Name:	(2R,3R)-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-(propan-2-yl)piperidine-2-carboxamide
Formula:	C19 H25 N3 O3
SMILES:	COc2cc(ccc2c1cnco1)NC(=O)C3C(C(C)C)CCCN3
InChi:	InChI=1S/C19H25N3O3/c1-12(2)14-5-4-8-21-18(14)19(23)22-13-6-7-15(16(9-13)24-3)17-10-20-11-25-17/h6-7,9-12,14,18,21H,4-5,8H2,1-3H3,(H,22,23)/t14-,18-/m1/s1
Definition date:	2021-02-26
Last modified:	2021-07-23
Release date:	2021-07-28
Identifier:	(2R,3R)-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-(propan-2-yl)piperidine-2-carboxamide

V8A

V8A
Name:	2,7-bis[3-(morpholin-4-yl)propyl]-4,9-bis{[3-(morpholin-4-yl)propyl]amino}benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone
Formula:	C42 H60 N8 O8
SMILES:	C(CCN1CCOCC1)N2C(=O)c7c6c(C2=O)cc(NCCCN3CCOCC3)c5C(=O)N(CCCN4CCOCC4)C(c(c56)cc7NCCCN8CCOCC8)=O
InChi:	InChI=1S/C42H60N8O8/c51-39-31-29-33(43-5-1-7-45-13-21-55-22-14-45)37-35-32(40(52)49(41(37)53)11-3-9-47-17-25-57-26-18-47)30-34(44-6-2-8-46-15-23-56-24-16-46)38(36(31)35)42(54)50(39)12-4-10-48-19-27-58-28-20-48/h29-30,43-44H,1-28H2
Definition date:	2020-07-14
Last modified:	2021-07-23
Release date:	2021-07-28
Identifier:	2,7-bis[3-(morpholin-4-yl)propyl]-4,9-bis{[3-(morpholin-4-yl)propyl]amino}benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone

V8B

V8B
Name:	6-methyl-3-[4-(2-oxidanylpropan-2-yl)phenyl]-4~{H}-pyrrolo[1,2-a]pyrazin-1-one
Formula:	C17 H18 N2 O2
SMILES:	Cc1ccc2n1CC(=NC2=O)c3ccc(cc3)C(C)(C)O
InChi:	InChI=1S/C17H18N2O2/c1-11-4-9-15-16(20)18-14(10-19(11)15)12-5-7-13(8-6-12)17(2,3)21/h4-9,21H,10H2,1-3H3
Definition date:	2021-04-28
Last modified:	2021-07-23
Release date:	2021-07-28
Identifier:	6-methyl-3-[4-(2-oxidanylpropan-2-yl)phenyl]-4~{H}-pyrrolo[1,2-a]pyrazin-1-one

UTG

UTG
Name:	N-(2-chlorophenyl)-N'-[(furan-2-yl)methyl]thiourea
Formula:	C12 H11 Cl N2 O S
SMILES:	c1cccc(c1NC(NCc2ccco2)=S)Cl
InChi:	InChI=1S/C12H11ClN2OS/c13-10-5-1-2-6-11(10)15-12(17)14-8-9-4-3-7-16-9/h1-7H,8H2,(H2,14,15,17)
Definition date:	2020-06-01
Last modified:	2021-07-23
Release date:	2021-07-28
Identifier:	N-(2-chlorophenyl)-N'-[(furan-2-yl)methyl]thiourea

V9B

V9B
Name:	N-methyl-4-propanoyl-1H-pyrrole-2-carboxamide
Formula:	C9 H12 N2 O2
SMILES:	CCC(=O)c1c[nH]c(c1)C(=O)NC
InChi:	InChI=1S/C9H12N2O2/c1-3-8(12)6-4-7(11-5-6)9(13)10-2/h4-5,11H,3H2,1-2H3,(H,10,13)
Synonyms:	N-methyl-4-propionyl-1H-pyrrole-2-carboxamide
Definition date:	2021-05-01
Last modified:	2021-07-23
Release date:	2021-07-28
Identifier:	~{N}-methyl-4-propanoyl-1~{H}-pyrrole-2-carboxamide

V9H

V9H
Name:	3N-methyl-5N-(4-oxidanylcyclohexyl)-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide
Formula:	C20 H26 N4 O3
SMILES:	CNC(=O)c1cc(n(n1)[CH](C)c2ccccc2)C(=O)N[CH]3CC[CH](O)CC3
InChi:	InChI=1S/C20H26N4O3/c1-13(14-6-4-3-5-7-14)24-18(12-17(23-24)19(26)21-2)20(27)22-15-8-10-16(25)11-9-15/h3-7,12-13,15-16,25H,8-11H2,1-2H3,(H,21,26)(H,22,27)/t13-,15-,16-/m0/s1
Synonyms:	N5-((1r,4S)-4-hydroxycyclohexyl)-N3-methyl-1-((S)-1-phenylethyl)-1H-pyrazole-3,5-dicarboxamide
Definition date:	2021-05-01
Last modified:	2021-07-23
Release date:	2021-07-28
Identifier:	~{N}3-methyl-~{N}5-(4-oxidanylcyclohexyl)-1-[(1~{S})-1-phenylethyl]pyrazole-3,5-dicarboxamide

V9K

V9K
Name:	2N-methyl-4N-(4-oxidanylcyclohexyl)-5-[(1S)-1-phenylethyl]furan-2,4-dicarboxamide
Formula:	C21 H26 N2 O4
SMILES:	CNC(=O)c1oc([CH](C)c2ccccc2)c(c1)C(=O)N[CH]3CC[CH](O)CC3
InChi:	InChI=1S/C21H26N2O4/c1-13(14-6-4-3-5-7-14)19-17(12-18(27-19)21(26)22-2)20(25)23-15-8-10-16(24)11-9-15/h3-7,12-13,15-16,24H,8-11H2,1-2H3,(H,22,26)(H,23,25)/t13-,15-,16-/m0/s1
Synonyms:	N4-hydroxycyclohexyl-N2-methyl-5-phenylethyl-furan-2,4-dicarboxamide
Definition date:	2021-05-01
Last modified:	2021-07-23
Release date:	2021-07-28
Identifier:	~{N}2-methyl-~{N}4-(4-oxidanylcyclohexyl)-5-[(1~{S})-1-phenylethyl]furan-2,4-dicarboxamide

ZKM

ZKM
Name:	N-[(1S,2R,3E)-2-hydroxy-1-{[(3-O-sulfo-beta-D-galactopyranosyl)oxy]methyl}heptadec-3-en-1-yl]-hexadecanamide
Formula:	C40 H77 N O11 S
SMILES:	CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)NC(=O)CCCCCCCCCCCCCCC
InChi:	InChI=1S/C40H77NO11S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-50-40-38(46)39(52-53(47,48)49)37(45)35(31-42)51-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,33-35,37-40,42-43,45-46H,3-26,28,30-32H2,1-2H3,(H,41,44)(H,47,48,49)/b29-27+/t33-,34+,35+,37-,38+,39-,40+/m0/s1
Definition date:	2021-04-30
Last modified:	2021-07-23
Release date:	2021-07-28
Identifier:	N-{(2S,3R,4E)-3-hydroxy-1-[(3-O-sulfo-beta-D-galactopyranosyl)oxy]octadec-4-en-2-yl}hexadecanamide

V9N

V9N
Name:	(3S)-N7,3-dimethyl-N5-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide
Formula:	C23 H24 N2 O4
SMILES:	CNC(=O)c1cc(cc2c1OC[C]2(C)c3ccccc3)C(=O)NC4[CH]5COC[CH]45
InChi:	InChI=1S/C23H24N2O4/c1-23(14-6-4-3-5-7-14)12-29-20-15(22(27)24-2)8-13(9-18(20)23)21(26)25-19-16-10-28-11-17(16)19/h3-9,16-17,19H,10-12H2,1-2H3,(H,24,27)(H,25,26)/t16-,17+,19+,23-/m0/s1
Synonyms:	rac-N5-((1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl)-N7,3-dimethyl-3-phenyl-2,3-dihydrobenzofuran-5,7-dicarboxamide
Definition date:	2021-05-02
Last modified:	2021-07-23
Release date:	2021-07-28
Identifier:	(3~{S})-~{N}7,3-dimethyl-~{N}5-[(1~{R},5~{S})-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2~{H}-1-benzofuran-5,7-dicarboxamide

V9Q

V9Q
Name:	(3S)-3-(1H-indol-4-yl)-N7-methyl-N5-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
Formula:	C24 H23 N3 O4
SMILES:	CNC(=O)c1cc(cc2[CH](COc12)c3cccc4[nH]ccc34)C(=O)NC5[CH]6COC[CH]56
InChi:	InChI=1S/C24H23N3O4/c1-25-24(29)16-8-12(23(28)27-21-18-9-30-10-19(18)21)7-15-17(11-31-22(15)16)13-3-2-4-20-14(13)5-6-26-20/h2-8,17-19,21,26H,9-11H2,1H3,(H,25,29)(H,27,28)/t17-,18-,19+,21+/m0/s1
Synonyms:	N5-((1R,5S,6r)-3-oxabicyclo[3.1.0]hexan-6-yl)-3-(1H-indol-4-yl)-N7-methyl-2,3-dihydrobenzofuran-5,7-dicarboxamide
Definition date:	2021-05-02
Last modified:	2021-07-23
Release date:	2021-07-28
Identifier:	(3~{S})-3-(1~{H}-indol-4-yl)-~{N}7-methyl-~{N}5-[(1~{R},5~{S})-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide

VCD

VCD
Name:	4-{4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(methylsulfonyl)cyclopropyl]pyrimidin-2-yl}-1H-indole
Formula:	C21 H24 N4 O3 S
SMILES:	C5OCC(C)N(c4cc(C1(S(C)(=O)=O)CC1)nc(c2cccc3c2ccn3)n4)C5
InChi:	InChI=1S/C21H24N4O3S/c1-14-13-28-11-10-25(14)19-12-18(21(7-8-21)29(2,26)27)23-20(24-19)16-4-3-5-17-15(16)6-9-22-17/h3-6,9,12,14,22H,7-8,10-11,13H2,1-2H3/t14-/m1/s1
Definition date:	2020-07-27
Last modified:	2021-07-23
Release date:	2021-07-28
Identifier:	4-{4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(methylsulfonyl)cyclopropyl]pyrimidin-2-yl}-1H-indole

0W4

0W4
Name:	~{N}-[(2-chlorophenyl)methyl]-3-[(2-chlorophenyl)methylamino]pyrazine-2-carboxamide
Formula:	C19 H16 Cl2 N4 O
SMILES:	Clc1ccccc1CNC(=O)c2nccnc2NCc3ccccc3Cl
InChi:	InChI=1S/C19H16Cl2N4O/c20-15-7-3-1-5-13(15)11-24-18-17(22-9-10-23-18)19(26)25-12-14-6-2-4-8-16(14)21/h1-10H,11-12H2,(H,23,24)(H,25,26)
Definition date:	2021-06-09
Last modified:	2021-07-23
Release date:	2021-07-28
Identifier:	~{N}-[(2-chlorophenyl)methyl]-3-[(2-chlorophenyl)methylamino]pyrazine-2-carboxamide

0X7

0X7
Name:	3-[(2-methylphenyl)methylamino]pyrazine-2-carboxamide
Formula:	C13 H14 N4 O
SMILES:	Cc1ccccc1CNc2nccnc2C(N)=O
InChi:	InChI=1S/C13H14N4O/c1-9-4-2-3-5-10(9)8-17-13-11(12(14)18)15-6-7-16-13/h2-7H,8H2,1H3,(H2,14,18)(H,16,17)
Definition date:	2021-06-09
Last modified:	2021-07-23
Release date:	2021-07-28
Identifier:	3-[(2-methylphenyl)methylamino]pyrazine-2-carboxamide

0YI

0YI
Name:	3-[(2-chlorophenyl)methylamino]pyrazine-2-carboxamide
Formula:	C12 H11 Cl N4 O
SMILES:	NC(=O)c1nccnc1NCc2ccccc2Cl
InChi:	InChI=1S/C12H11ClN4O/c13-9-4-2-1-3-8(9)7-17-12-10(11(14)18)15-5-6-16-12/h1-6H,7H2,(H2,14,18)(H,16,17)
Definition date:	2021-06-09
Last modified:	2021-07-23
Release date:	2021-07-28
Identifier:	3-[(2-chlorophenyl)methylamino]pyrazine-2-carboxamide

0YK

0YK
Name:	7-(4-cyclohexyloxyphenyl)-9-methyl-4$l^{6}-thia-1$l^{4},5,8-triazabicyclo[4.4.0]deca-1(10),6,8-triene 4,4-dioxide
Formula:	C19 H23 N3 O3 S
SMILES:	CC1=CN2CC[S](=O)(=O)N=C2C(=N1)c3ccc(OC4CCCCC4)cc3
InChi:	InChI=1S/C19H23N3O3S/c1-14-13-22-11-12-26(23,24)21-19(22)18(20-14)15-7-9-17(10-8-15)25-16-5-3-2-4-6-16/h7-10,13,16H,2-6,11-12H2,1H3
Definition date:	2021-06-17
Last modified:	2021-07-23
Release date:	2021-07-28
Identifier:	9-(4-cyclohexyloxyphenyl)-7-methyl-3,4-dihydropyrazino[2,1-c][1,2,4]thiadiazine 2,2-dioxide

OLQ

OLQ
Name:	2,6-difluoro-3-methoxybenzamide
Formula:	C8 H7 F2 N O2
SMILES:	COc1ccc(F)c(C(N)=O)c1F
InChi:	InChI=1S/C8H7F2NO2/c1-13-5-3-2-4(9)6(7(5)10)8(11)12/h2-3H,1H3,(H2,11,12)
Synonyms:	2,6-bis(fluoranyl)-3-methoxy-benzamide
Definition date:	2020-03-20
Last modified:	2021-07-23
Release date:	2021-07-28
Identifier:	2,6-bis(fluoranyl)-3-methoxy-benzamide

OM8

OM8
Name:	3-[(3-chlorophenyl)methoxy]-2,6-bis(fluoranyl)benzamide
Formula:	C14 H10 Cl F2 N O2
SMILES:	NC(=O)c1c(F)ccc(OCc2cccc(Cl)c2)c1F
InChi:	InChI=1S/C14H10ClF2NO2/c15-9-3-1-2-8(6-9)7-20-11-5-4-10(16)12(13(11)17)14(18)19/h1-6H,7H2,(H2,18,19)
Definition date:	2020-03-20
Last modified:	2021-07-23
Release date:	2021-07-28
Identifier:	3-[(3-chlorophenyl)methoxy]-2,6-bis(fluoranyl)benzamide

OMW

OMW
Name:	2,6-bis(fluoranyl)-3-[[3-(trifluoromethyl)phenyl]methoxy]benzamide
Formula:	C15 H10 F5 N O2
SMILES:	NC(=O)c1c(F)ccc(OCc2cccc(c2)C(F)(F)F)c1F
InChi:	InChI=1S/C15H10F5NO2/c16-10-4-5-11(13(17)12(10)14(21)22)23-7-8-2-1-3-9(6-8)15(18,19)20/h1-6H,7H2,(H2,21,22)
Definition date:	2020-03-20
Last modified:	2021-07-23
Release date:	2021-07-28
Identifier:	2,6-bis(fluoranyl)-3-[[3-(trifluoromethyl)phenyl]methoxy]benzamide

P3C

P3C
Name:	TRICHLOROPLATINATE
Formula:	Cl3 Pt
SMILES:	Cl[Pt-](Cl)Cl
InChi:	InChI=1S/3ClH.Pt/h3*1H
Definition date:	2006-02-15
Last modified:	2021-07-23
Release date:	2021-07-28
Identifier:	trichloroplatinate(1-)

QPB

QPB
Name:	methyl (~{Z})-3-(4-hydroxyphenyl)-2-methyl-prop-2-enoate
Formula:	C11 H12 O3
SMILES:	COC(=O)C(C)=Cc1ccc(O)cc1
InChi:	InChI=1S/C11H12O3/c1-8(11(13)14-2)7-9-3-5-10(12)6-4-9/h3-7,12H,1-2H3/b8-7-
Definition date:	2020-07-16
Last modified:	2021-07-23
Release date:	2021-07-28
Identifier:	methyl (~{Z})-3-(4-hydroxyphenyl)-2-methyl-prop-2-enoate

QPE

QPE
Name:	methyl (~{Z})-2-methyl-3-phenyl-prop-2-enoate
Formula:	C11 H12 O2
SMILES:	COC(=O)C(C)=Cc1ccccc1
InChi:	InChI=1S/C11H12O2/c1-9(11(12)13-2)8-10-6-4-3-5-7-10/h3-8H,1-2H3/b9-8-
Definition date:	2020-07-16
Last modified:	2021-07-23
Release date:	2021-07-28
Identifier:	methyl (~{Z})-2-methyl-3-phenyl-prop-2-enoate

QPK

QPK
Name:	3-chloranyl-2,6-bis(fluoranyl)phenol
Formula:	C6 H3 Cl F2 O
SMILES:	Oc1c(F)ccc(Cl)c1F
InChi:	InChI=1S/C6H3ClF2O/c7-3-1-2-4(8)6(10)5(3)9/h1-2,10H
Definition date:	2020-07-17
Last modified:	2021-07-23
Release date:	2021-07-28
Identifier:	3-chloranyl-2,6-bis(fluoranyl)phenol

QPN

QPN
Name:	1-[1-(3-fluorophenyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
Formula:	C15 H16 F N3 O
SMILES:	CCC(=O)N1CCc2n(ncc2C1)c3cccc(F)c3
InChi:	InChI=1S/C15H16FN3O/c1-2-15(20)18-7-6-14-11(10-18)9-17-19(14)13-5-3-4-12(16)8-13/h3-5,8-9H,2,6-7,10H2,1H3
Definition date:	2020-07-17
Last modified:	2021-07-23
Release date:	2021-07-28
Identifier:	1-[1-(3-fluorophenyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one

QTB

QTB
Name:	(3~{E},5~{E},7~{E})-6-methyl-8-[(6~{R})-2,2,6-trimethylcyclohexyl]octa-3,5,7-trien-2-one
Formula:	C18 H28 O
SMILES:	C[CH]1CCCC(C)(C)[CH]1C=CC(C)=CC=CC(C)=O
InChi:	InChI=1S/C18H28O/c1-14(8-6-10-16(3)19)11-12-17-15(2)9-7-13-18(17,4)5/h6,8,10-12,15,17H,7,9,13H2,1-5H3/b10-6+,12-11+,14-8+/t15-,17+/m1/s1
Definition date:	2020-08-06
Last modified:	2021-07-23
Release date:	2021-07-28
Identifier:	(3~{E},5~{E},7~{E})-6-methyl-8-[(6~{R})-2,2,6-trimethylcyclohexyl]octa-3,5,7-trien-2-one

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