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IHF

IHF
Name:	5-azanyl-6-ethyl-1H-pyrimidine-2,4-dione
Formula:	C6 H9 N3 O2
SMILES:	CCC1=C(N)C(=O)NC(=O)N1
InChi:	InChI=1S/C6H9N3O2/c1-2-3-4(7)5(10)9-6(11)8-3/h2,7H2,1H3,(H2,8,9,10,11)
Definition date:	2022-03-21
Last modified:	2022-08-22
Release date:	2022-03-30
Identifier:	5-azanyl-6-ethyl-1~{H}-pyrimidine-2,4-dione

IHR

IHR
Name:	~{N}-cyclopropyl-3-methyl-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine
Formula:	C9 H11 N5
SMILES:	Cc1[nH]nc2c(NC3CC3)ncnc12
InChi:	InChI=1S/C9H11N5/c1-5-7-8(14-13-5)9(11-4-10-7)12-6-2-3-6/h4,6H,2-3H2,1H3,(H,13,14)(H,10,11,12)
Definition date:	2022-03-21
Last modified:	2022-08-22
Release date:	2022-03-30
Identifier:	~{N}-cyclopropyl-3-methyl-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine

IOO

IOO
Name:	N7-(3,4-difluorobenzyl) guanosine 5'-monophosphate
Formula:	C17 H19 F2 N5 O8 P
SMILES:	NC1=Nc2n(c[n+](Cc3ccc(F)c(F)c3)c2C(=O)N1)[CH]4O[CH](CO[P](O)(O)=O)[CH](O)[CH]4O
InChi:	InChI=1S/C17H18F2N5O8P/c18-8-2-1-7(3-9(8)19)4-23-6-24(14-11(23)15(27)22-17(20)21-14)16-13(26)12(25)10(32-16)5-31-33(28,29)30/h1-3,6,10,12-13,16,25-26H,4-5H2,(H4-,20,21,22,27,28,29,30)/p+1/t10-,12-,13-,16-/m1/s1
Synonyms:	[(2R,3S,4R,5R)-5-[2-azanyl-7-[[3,4-bis(fluoranyl)phenyl]methyl]-6-oxidanylidene-1H-purin-7-ium-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
Definition date:	2022-04-04
Last modified:	2022-08-22
Release date:	2022-04-13
Identifier:	[(2~{R},3~{S},4~{R},5~{R})-5-[2-azanyl-7-[[3,4-bis(fluoranyl)phenyl]methyl]-6-oxidanylidene-1~{H}-purin-7-ium-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

IPQ

IPQ
Name:	N7-(3,4-difluorobenzyl) guanine
Formula:	C12 H10 F2 N5 O
SMILES:	Nc1nc(O)c2c([nH]c[n+]2Cc3ccc(F)c(F)c3)n1
InChi:	InChI=1S/C12H9F2N5O/c13-7-2-1-6(3-8(7)14)4-19-5-16-10-9(19)11(20)18-12(15)17-10/h1-3,5H,4H2,(H3,15,17,18,20)/p+1
Synonyms:	2-azanyl-7-[[3,4-bis(fluoranyl)phenyl]methyl]-9H-purin-7-ium-6-ol
Definition date:	2022-04-04
Last modified:	2022-08-22
Release date:	2022-05-25
Identifier:	2-azanyl-7-[[3,4-bis(fluoranyl)phenyl]methyl]-9~{H}-purin-7-ium-6-ol

IQL

IQL
Name:	N-methylpyrimidine-2-carboximidamide
Formula:	C6 H8 N4
SMILES:	CNC(=N)c1ncccn1
InChi:	InChI=1S/C6H8N4/c1-8-5(7)6-9-3-2-4-10-6/h2-4H,1H3,(H2,7,8)
Synonyms:	N'-methylpyrimidine-2-carboximidamide
Definition date:	2022-04-07
Last modified:	2022-08-22
Release date:	2022-04-20
Identifier:	~{N}-methylpyrimidine-2-carboximidamide

LH0

LH0
Name:	~{N}-[5-[2-[2,6-bis(chloranyl)phenyl]-5-[bis(fluoranyl)methyl]pyrazol-3-yl]-1,3-thiazol-2-yl]-2-methyl-propanamide
Formula:	C17 H14 Cl2 F2 N4 O S
SMILES:	CC(C)C(=O)Nc1sc(cn1)c2cc(nn2c3c(Cl)cccc3Cl)C(F)F
InChi:	InChI=1S/C17H14Cl2F2N4OS/c1-8(2)16(26)23-17-22-7-13(27-17)12-6-11(15(20)21)24-25(12)14-9(18)4-3-5-10(14)19/h3-8,15H,1-2H3,(H,22,23,26)
Definition date:	2022-07-05
Last modified:	2022-08-22
Release date:	2022-08-10
Identifier:	~{N}-[5-[2-[2,6-bis(chloranyl)phenyl]-5-[bis(fluoranyl)methyl]pyrazol-3-yl]-1,3-thiazol-2-yl]-2-methyl-propanamide

JIT

JIT
Name:	beta-D-manno-configured cyclophellitol aziridine
Formula:	C7 H13 N O4
SMILES:	OC[CH]1[CH](O)[CH](O)[CH](O)[CH]2N[CH]12
InChi:	InChI=1S/C7H13NO4/c9-1-2-3-4(8-3)6(11)7(12)5(2)10/h2-12H,1H2/t2-,3+,4+,5+,6+,7-/m0/s1
Definition date:	2022-04-28
Last modified:	2022-08-22
Release date:	2022-05-18
Identifier:	(1~{R},2~{R},3~{S},4~{R},5~{R},6~{R})-5-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3,4-triol

JIW

JIW
Name:	beta-D-manno-configured cyclophellitol aziridine, reacted form
Formula:	C7 H15 N O5
SMILES:	N[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1CO
InChi:	InChI=1S/C7H15NO5/c8-3-2(1-9)4(10)6(12)7(13)5(3)11/h2-7,9-13H,1,8H2/t2-,3+,4+,5-,6-,7+/m0/s1
Synonyms:	(1~{R},2~{S},3~{R},4~{S},5~{R},6~{R})-5-azanyl-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
Definition date:	2022-04-28
Last modified:	2022-08-22
Release date:	2022-05-18
Identifier:	(1~{R},2~{S},3~{R},4~{S},5~{R},6~{R})-5-azanyl-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol

JJU

JJU
Name:	2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
Formula:	C18 H12 F3 N3 O2
SMILES:	Cn1cc2c3cc(ccc3n(c4ccc(cc4)C(F)(F)F)c2n1)C(O)=O
InChi:	InChI=1S/C18H12F3N3O2/c1-23-9-14-13-8-10(17(25)26)2-7-15(13)24(16(14)22-23)12-5-3-11(4-6-12)18(19,20)21/h2-9H,1H3,(H,25,26)
Definition date:	2022-04-29
Last modified:	2022-08-22
Release date:	2022-07-13
Identifier:	2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid

JLL

JLL
Name:	(2R)-2-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-[[(5Z,10Z,14Z,19Z)-15-[[[(2R)-2-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-sulfo-propanoyl]amino]methyl]-1,4,21,23-tetrahydroporphyrin-5-yl]methylamino]-3-oxidanylidene-propane-1-sulfonic acid
Formula:	C48 H60 N12 O12 S4
SMILES:	O[S](=O)(=O)C[CH](NC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12)C(=O)NCC3=C4C=CC(=N4)C=C5NC(=C(CNC(=O)[CH](C[S](O)(=O)=O)NC(=O)CCCC[CH]6SC[CH]7NC(=O)N[CH]67)C8=NC(=C[CH]9N[CH]3C=C9)C=C8)C=C5
InChi:	InChI=1S/C48H60N12O12S4/c61-41(7-3-1-5-39-43-35(21-73-39)57-47(65)59-43)55-37(23-75(67,68)69)45(63)49-19-29-31-13-9-25(51-31)17-27-11-15-33(53-27)30(34-16-12-28(54-34)18-26-10-14-32(29)52-26)20-50-46(64)38(24-76(70,71)72)56-42(62)8-4-2-6-40-44-36(22-74-40)58-48(66)60-44/h9-18,25,31,35-40,43-44,51,54H,1-8,19-24H2,(H,49,63)(H,50,64)(H,55,61)(H,56,62)(H2,57,59,65)(H2,58,60,66)(H,67,68,69)(H,70,71,72)/b27-17-,28-18-,32-29-,34-30-/t25-,31+,35+,36+,37+,38+,39+,40+,43+,44+/m1/s1
Synonyms:	Iron-Porphyrin
Definition date:	2022-05-05
Last modified:	2022-08-22
Release date:	2022-07-13
Identifier:	(2~{R})-2-[5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-[[(1~{R},4~{S},5~{Z},10~{Z},14~{Z},19~{Z})-15-[[[(2~{R})-2-[5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-sulfo-propanoyl]amino]methyl]-1,4,21,23-tetrahydroporphyrin-5-yl]methylamino]-3-oxidanylidene-propane-1-sulfonic acid

D5P

D5P
Name:	5-(2-amino-1-ethyl)thio-3-cyclobutyl-7-[4-(pyrazol-1-yl)benzyl]amino-1(2)H-pyrazolo[4,3-d]pyrimidine
Formula:	C21 H24 N8 S
SMILES:	NCCSc1nc(NCc2ccc(cc2)n3cccn3)c4[nH]nc(C5CCC5)c4n1
InChi:	InChI=1S/C21H24N8S/c22-9-12-30-21-25-18-17(15-3-1-4-15)27-28-19(18)20(26-21)23-13-14-5-7-16(8-6-14)29-11-2-10-24-29/h2,5-8,10-11,15H,1,3-4,9,12-13,22H2,(H,27,28)(H,23,25,26)
Synonyms:	5-(2-azanylethylsulfanyl)-3-cyclobutyl-N-[(4-pyrazol-1-ylphenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidin-7-amine
Definition date:	2021-12-14
Last modified:	2022-08-22
Release date:	2022-07-06
Identifier:	5-(2-azanylethylsulfanyl)-3-cyclobutyl-~{N}-[(4-pyrazol-1-ylphenyl)methyl]-1~{H}-pyrazolo[4,3-d]pyrimidin-7-amine

D6B

D6B
Name:	methyl 3-[(4-methyl-1,3-thiazol-2-yl)-(4-sulfamoylphenyl)amino]propanoate
Formula:	C14 H17 N3 O4 S2
SMILES:	COC(=O)CCN(c1scc(C)n1)c2ccc(cc2)[S](N)(=O)=O
InChi:	InChI=1S/C14H17N3O4S2/c1-10-9-22-14(16-10)17(8-7-13(18)21-2)11-3-5-12(6-4-11)23(15,19)20/h3-6,9H,7-8H2,1-2H3,(H2,15,19,20)
Definition date:	2021-12-14
Last modified:	2022-08-22
Release date:	2022-05-04
Identifier:	methyl 3-[(4-methyl-1,3-thiazol-2-yl)-(4-sulfamoylphenyl)amino]propanoate

D85

D85
Name:	3-[[5-chloranyl-4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(4-sulfamoylphenyl)amino]propanoic acid
Formula:	C18 H15 Cl2 N3 O4 S2
SMILES:	N[S](=O)(=O)c1ccc(cc1)N(CCC(O)=O)c2sc(Cl)c(n2)c3ccc(Cl)cc3
InChi:	InChI=1S/C18H15Cl2N3O4S2/c19-12-3-1-11(2-4-12)16-17(20)28-18(22-16)23(10-9-15(24)25)13-5-7-14(8-6-13)29(21,26)27/h1-8H,9-10H2,(H,24,25)(H2,21,26,27)
Definition date:	2021-12-14
Last modified:	2022-08-22
Release date:	2022-05-04
Identifier:	3-[[5-chloranyl-4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(4-sulfamoylphenyl)amino]propanoic acid

D9I

D9I
Name:	3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)-(4-sulfamoylphenyl)amino]propanoic acid
Formula:	C16 H19 N3 O6 S2
SMILES:	CCOC(=O)c1sc(nc1C)N(CCC(O)=O)c2ccc(cc2)[S](N)(=O)=O
InChi:	InChI=1S/C16H19N3O6S2/c1-3-25-15(22)14-10(2)18-16(26-14)19(9-8-13(20)21)11-4-6-12(7-5-11)27(17,23)24/h4-7H,3,8-9H2,1-2H3,(H,20,21)(H2,17,23,24)
Definition date:	2021-12-14
Last modified:	2022-08-22
Release date:	2022-05-04
Identifier:	3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)-(4-sulfamoylphenyl)amino]propanoic acid

42I

42I
Name:	N-[6-(4-hydroxyphenyl)-1H-indazol-3-yl]benzamide
Formula:	C20 H15 N3 O2
SMILES:	Oc1ccc(cc1)c2ccc3c([nH]nc3NC(=O)c4ccccc4)c2
InChi:	InChI=1S/C20H15N3O2/c24-16-9-6-13(7-10-16)15-8-11-17-18(12-15)22-23-19(17)21-20(25)14-4-2-1-3-5-14/h1-12,24H,(H2,21,22,23,25)
Definition date:	2021-06-28
Last modified:	2022-08-22
Release date:	2021-12-01
Identifier:	~{N}-[6-(4-hydroxyphenyl)-1~{H}-indazol-3-yl]benzamide

F5I

F5I
Name:	cis-bis(mi2-acetato-O, O')-tetraaquo-dirhodium(II)
Formula:	C4 H12 O8 Rh2
SMILES:	C[CH]1O[Rh+](O)(O)O[CH](C)O[Rh+](O)(O)O1
InChi:	InChI=1S/2C2H4O2.4H2O.2Rh/c2*1-2(3)4
Definition date:	2022-01-19
Last modified:	2022-08-22
Release date:	2022-03-02
Identifier:	3,7-dimethyl-1,1,5,5-tetrakis(oxidanyl)-2,4,6,8-tetraoxa-1$l^{5},5$l^{5}-dirhodabicyclo[3.3.0]octane

ZBX

ZBX
Name:	methyl (1R,2R,4S)-2-ethyl-7-methoxy-2,4,5-tris(oxidanyl)-6,11-bis(oxidanylidene)-3,4-dihydro-1H-tetracene-1-carboxylate
Formula:	C23 H22 O8
SMILES:	CC[C]1(O)C[CH](O)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3cc2[CH]1C(=O)OC
InChi:	InChI=1S/C23H22O8/c1-4-23(29)9-13(24)15-11(18(23)22(28)31-3)8-12-17(20(15)26)21(27)16-10(19(12)25)6-5-7-14(16)30-2/h5-8,13,18,24,26,29H,4,9H2,1-3H3/t13-,18-,23+/m0/s1
Definition date:	2012-12-17
Last modified:	2022-08-19
Release date:	2022-08-24
Identifier:	methyl (1~{R},2~{R},4~{S})-2-ethyl-7-methoxy-2,4,5-tris(oxidanyl)-6,11-bis(oxidanylidene)-3,4-dihydro-1~{H}-tetracene-1-carboxylate

T1X

T1X
Name:	7-fluoro-N-[(2S)-1-({(1S,2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
Formula:	C30 H33 F2 N5 O5 S
SMILES:	COc1ccc(F)c2[NH]c(cc12)C(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C(O)c1nc2c(F)cccc2s1
InChi:	InChI=1S/C30H33F2N5O5S/c1-14(2)11-20(36-29(41)21-13-16-22(42-3)8-7-18(32)24(16)34-21)28(40)35-19(12-15-9-10-33-27(15)39)26(38)30-37-25-17(31)5-4-6-23(25)43-30/h4-8,13-15,19-20,26,34,38H,9-12H2,1-3H3,(H,33,39)(H,35,40)(H,36,41)/t15-,19-,20-,26-/m0/s1
Definition date:	2022-07-15
Last modified:	2022-08-19
Release date:	2022-08-24
Identifier:	7-fluoro-N-[(2S)-1-({(1S,2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide

T43

T43
Name:	2,2,2-trifluoro-N-{(2S)-1-[(1R,2S,5S)-2-({(2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamothioyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl}acetamide
Formula:	C30 H35 F4 N5 O4 S2
SMILES:	FC(F)(F)C(=O)NC(C(=O)N1CC2C(C1C(=S)NC(CC1CCNC1=O)C(=O)c1nc3c(F)cccc3s1)C2(C)C)C(C)(C)C
InChi:	InChI=1S/C30H35F4N5O4S2/c1-28(2,3)22(38-27(43)30(32,33)34)26(42)39-12-14-18(29(14,4)5)20(39)24(44)36-16(11-13-9-10-35-23(13)41)21(40)25-37-19-15(31)7-6-8-17(19)45-25/h6-8,13-14,16,18,20,22H,9-12H2,1-5H3,(H,35,41)(H,36,44)(H,38,43)/t13-,14-,16-,18-,20-,22+/m0/s1
Definition date:	2022-07-18
Last modified:	2022-08-19
Release date:	2022-08-24
Identifier:	2,2,2-trifluoro-N-{(2S)-1-[(1R,2S,5S)-2-({(2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamothioyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl}acetamide

T4U

T4U
Name:	(1R)-8-chloro-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
Formula:	C11 H14 Cl N
SMILES:	Clc1cc2c(CCNCC2C)cc1
InChi:	InChI=1S/C11H14ClN/c1-8-7-13-5-4-9-2-3-10(12)6-11(8)9/h2-3,6,8,13H,4-5,7H2,1H3/t8-/m0/s1
Synonyms:	Lorcaserin
Definition date:	2022-07-18
Last modified:	2022-08-19
Release date:	2022-08-24
Identifier:	(1R)-8-chloro-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine

TLI

TLI
Name:	triptolide
Formula:	C20 H24 O6
SMILES:	CC(C)C12OC1C1OC11C3(OC3CC3C=4COC(=O)C=4CCC31C)C2O
InChi:	InChI=1S/C20H24O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14,16,22H,4-7H2,1-3H3/t11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1
Synonyms:	(3bS,4aS,5aS,6R,6aR,7aS,7bS,8aS,8bS)-6-hydroxy-8b-methyl-6a-(propan-2-yl)-3b,4,4a,6,6a,7a,7b,8b,9,10-decahydrotrisoxireno[6,7:8a,9:4b,5]phenanthro[1,2-c]furan-1(3H)-one
Definition date:	2021-05-26
Last modified:	2022-08-19
Release date:	2022-08-24
Identifier:	(3bS,4aS,5aS,6R,6aR,7aS,7bS,8aS,8bS)-6-hydroxy-8b-methyl-6a-(propan-2-yl)-3b,4,4a,6,6a,7a,7b,8b,9,10-decahydrotrisoxireno[6,7:8a,9:4b,5]phenanthro[1,2-c]furan-1(3H)-one

5RJ

5RJ
Name:	5-methyl-3-[(2-methylphenyl)methyl]-6-[(1~{R},2~{S})-2-oxidanyl-6-oxidanylidene-cyclohexyl]carbonyl-1,2,3-benzotriazin-4-one
Formula:	C23 H23 N3 O4
SMILES:	Cc1ccccc1CN2N=Nc3ccc(c(C)c3C2=O)C(=O)[CH]4[CH](O)CCCC4=O
InChi:	InChI=1S/C23H23N3O4/c1-13-6-3-4-7-15(13)12-26-23(30)20-14(2)16(10-11-17(20)24-25-26)22(29)21-18(27)8-5-9-19(21)28/h3-4,6-7,10-11,18,21,27H,5,8-9,12H2,1-2H3/t18-,21+/m0/s1
Definition date:	2021-08-24
Last modified:	2022-08-19
Release date:	2022-08-24
Identifier:	5-methyl-3-[(2-methylphenyl)methyl]-6-[(1~{R},2~{S})-2-oxidanyl-6-oxidanylidene-cyclohexyl]carbonyl-1,2,3-benzotriazin-4-one

5YH

5YH
Name:	1-[(2R)-3-[3,6-bis(fluoranyl)carbazol-9-yl]-2-oxidanyl-propyl]imidazolidin-2-one
Formula:	C18 H17 F2 N3 O2
SMILES:	O[CH](CN1CCNC1=O)Cn2c3ccc(F)cc3c4cc(F)ccc24
InChi:	InChI=1S/C18H17F2N3O2/c19-11-1-3-16-14(7-11)15-8-12(20)2-4-17(15)23(16)10-13(24)9-22-6-5-21-18(22)25/h1-4,7-8,13,24H,5-6,9-10H2,(H,21,25)/t13-/m0/s1
Definition date:	2021-08-25
Last modified:	2022-08-19
Release date:	2022-08-24
Identifier:	1-[(2~{R})-3-[3,6-bis(fluoranyl)carbazol-9-yl]-2-oxidanyl-propyl]imidazolidin-2-one

OFR

OFR
Name:	prop-2-en-1-yl (5S)-1-ethyl-7-methyl-5-(4-methylphenyl)-2,4-dioxo-1,2,3,4,5,8-hexahydropyrido[2,3-d]pyrimidine-6-carboxylate
Formula:	C21 H23 N3 O4
SMILES:	O=C(OCC=C)C1=C(C)NC2=C(C1c1ccc(C)cc1)C(=O)NC(=O)N2CC
InChi:	InChI=1S/C21H23N3O4/c1-5-11-28-20(26)15-13(4)22-18-17(19(25)23-21(27)24(18)6-2)16(15)14-9-7-12(3)8-10-14/h5,7-10,16,22H,1,6,11H2,2-4H3,(H,23,25,27)/t16-/m1/s1
Definition date:	2022-04-28
Last modified:	2022-08-19
Release date:	2022-08-24
Identifier:	prop-2-en-1-yl (5S)-1-ethyl-7-methyl-5-(4-methylphenyl)-2,4-dioxo-1,2,3,4,5,8-hexahydropyrido[2,3-d]pyrimidine-6-carboxylate

B4I

B4I
Name:	4-({(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl}methyl)-3-nitrobenzoic acid
Formula:	C27 H26 Cl2 N2 O6
SMILES:	Clc1cc(cc(Cl)c1)C(CO)OC1CCCN(Cc2ccc(cc2[N+]([O-])=O)C(=O)O)C1c1ccccc1
InChi:	InChI=1S/C27H26Cl2N2O6/c28-21-11-20(12-22(29)14-21)25(16-32)37-24-7-4-10-30(26(24)17-5-2-1-3-6-17)15-19-9-8-18(27(33)34)13-23(19)31(35)36/h1-3,5-6,8-9,11-14,24-26,32H,4,7,10,15-16H2,(H,33,34)/t24-,25+,26-/m0/s1
Definition date:	2021-11-11
Last modified:	2022-08-19
Release date:	2022-08-24
Identifier:	4-({(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl}methyl)-3-nitrobenzoic acid

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