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2QI

2QI
Name:	calcitroic acid
Formula:	C23 H34 O4
SMILES:	C[CH](CC(O)=O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
InChi:	InChI=1S/C23H34O4/c1-14(11-22(26)27)19-8-9-20-16(5-4-10-23(19,20)3)6-7-17-12-18(24)13-21(25)15(17)2/h6-7,14,18-21,24-25H,2,4-5,8-13H2,1,3H3,(H,26,27)/b16-6+,17-7-/t14-,18-,19-,20+,21+,23-/m1/s1
Synonyms:	(3~{R})-3-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-methyl-4-[(2~{Z})-2-[(3~{S},5~{R})-2-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]butanoic acid
Definition date:	2021-06-23
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	(3~{R})-3-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-methyl-4-[(2~{Z})-2-[(3~{S},5~{R})-2-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]butanoic acid

3EI

3EI
Name:	4-[(4-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-2-yl)amino]phenol
Formula:	C16 H12 N4 O S
SMILES:	Oc1ccc(Nc2scc(n2)c3cnc4ccccn34)cc1
InChi:	InChI=1S/C16H12N4OS/c21-12-6-4-11(5-7-12)18-16-19-13(10-22-16)14-9-17-15-3-1-2-8-20(14)15/h1-10,21H,(H,18,19)
Definition date:	2021-06-24
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	4-[(4-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-2-yl)amino]phenol

S7O

S7O
Name:	2-[methyl-[(9-oxidanylidene-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-3-yl)carbonyl]amino]ethanoic acid
Formula:	C10 H11 N4 O4
SMILES:	O=C(O)CN(C)C(=O)c1c[n+]2C(=O)NNc2cc1
InChi:	InChI=1S/C10H10N4O4/c1-13(5-8(15)16)9(17)6-2-3-7-11-12-10(18)14(7)4-6/h2-4H,5H2,1H3,(H2,12,15,16,18)/p+1
Definition date:	2022-06-23
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	N-methyl-N-(3-oxo-2,3-dihydro-1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium-6-carbonyl)glycine

WYA

WYA
Name:	3-{[methyl(pyrido[2,3-b]pyrazin-6-yl)amino]methyl}[1,2,4]triazolo[4,3-a]pyrazin-8(7H)-one
Formula:	C14 H12 N8 O
SMILES:	c3c(N(C)Cc1n2c(nn1)C(=O)NC=C2)nc4c(c3)nccn4
InChi:	InChI=1S/C14H12N8O/c1-21(10-3-2-9-12(18-10)16-5-4-15-9)8-11-19-20-13-14(23)17-6-7-22(11)13/h2-7H,8H2,1H3,(H,17,23)
Definition date:	2020-11-17
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	3-{[methyl(pyrido[2,3-b]pyrazin-6-yl)amino]methyl}[1,2,4]triazolo[4,3-a]pyrazin-8(7H)-one

4I0

4I0
Name:	2-[[2-ethyl-6-[4-[2-[(3~{R})-3-fluoranylpyrrolidin-1-yl]-2-oxidanylidene-ethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methyl-amino]-4-(4-fluorophenyl)-2,3-dihydro-1,3-thiazole-5-carbonitrile
Formula:	C30 H34 F2 N8 O S
SMILES:	CCc1nc2ccc(cn2c1N(C)[CH]3NC(=C(S3)C#N)c4ccc(F)cc4)N5CCN(CC5)CC(=O)N6CC[CH](F)C6
InChi:	InChI=1S/C30H34F2N8OS/c1-3-24-29(36(2)30-35-28(25(16-33)42-30)20-4-6-21(31)7-5-20)40-18-23(8-9-26(40)34-24)38-14-12-37(13-15-38)19-27(41)39-11-10-22(32)17-39/h4-9,18,22,30,35H,3,10-15,17,19H2,1-2H3/t22-,30+/m1/s1
Definition date:	2021-06-30
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	2-[[2-ethyl-6-[4-[2-[(3~{R})-3-fluoranylpyrrolidin-1-yl]-2-oxidanylidene-ethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methyl-amino]-4-(4-fluorophenyl)-2,3-dihydro-1,3-thiazole-5-carbonitrile

3YJ

3YJ
Name:	11-[3,17beta-dihydroxyestra-1,3,5(10)-trien-7beta-yl]-N-methyl-N-propylundecanamide
Formula:	C33 H53 N O3
SMILES:	CCCN(C)C(=O)CCCCCCCCCCC1Cc2cc(O)ccc2C2CCC3(C)C(CCC3O)C21
InChi:	InChI=1S/C33H53NO3/c1-4-21-34(3)31(37)14-12-10-8-6-5-7-9-11-13-24-22-25-23-26(35)15-16-27(25)28-19-20-33(2)29(32(24)28)17-18-30(33)36/h15-16,23-24,28-30,32,35-36H,4-14,17-22H2,1-3H3/t24-,28-,29+,30+,32-,33+/m1/s1
Definition date:	2021-07-07
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	11-[3,17beta-dihydroxyestra-1,3,5(10)-trien-7beta-yl]-N-methyl-N-propylundecanamide

RJS

RJS
Name:	(8S)-N-[(4-bromo-3-fluorophenyl)methanesulfonyl]pyrazolo[1,5-a]pyridine-3-carboxamide
Formula:	C15 H11 Br F N3 O3 S
SMILES:	Brc1ccc(cc1F)CS(=O)(=O)NC(=O)c1cnn2ccccc12
InChi:	InChI=1S/C15H11BrFN3O3S/c16-12-5-4-10(7-13(12)17)9-24(22,23)19-15(21)11-8-18-20-6-2-1-3-14(11)20/h1-8H,9H2,(H,19,21)
Definition date:	2022-06-23
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	(8S)-N-[(4-bromo-3-fluorophenyl)methanesulfonyl]pyrazolo[1,5-a]pyridine-3-carboxamide

RNL

RNL
Name:	(1R,2S)-2-({2-[(4S)-7-methyl-8-oxo-7,8-dihydro[1,2,4]triazolo[4,3-a]pyrazin-3-yl]ethyl}carbamoyl)cyclopropane-1-carboxylic acid
Formula:	C13 H15 N5 O4
SMILES:	O=C(O)C1CC1C(=O)NCCc1nnc2n1C=CN(C)C2=O
InChi:	InChI=1S/C13H15N5O4/c1-17-4-5-18-9(15-16-10(18)12(17)20)2-3-14-11(19)7-6-8(7)13(21)22/h4-5,7-8H,2-3,6H2,1H3,(H,14,19)(H,21,22)/t7-,8+/m0/s1
Definition date:	2022-06-23
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	(1R,2S)-2-({2-[(4S)-7-methyl-8-oxo-7,8-dihydro[1,2,4]triazolo[4,3-a]pyrazin-3-yl]ethyl}carbamoyl)cyclopropane-1-carboxylic acid

5YR

5YR
Name:	10-{[3,17beta-dihydroxyestra-1,3,5(10)-trien-7beta-yl]sulfanyl}-N-methyl-N-propyldecanamide
Formula:	C32 H51 N O3 S
SMILES:	CCCN(C)C(=O)CCCCCCCCCSC1Cc2cc(O)ccc2C2CCC3(C)C(O)CCC3C21
InChi:	InChI=1S/C32H51NO3S/c1-4-19-33(3)30(36)12-10-8-6-5-7-9-11-20-37-28-22-23-21-24(34)13-14-25(23)26-17-18-32(2)27(31(26)28)15-16-29(32)35/h13-14,21,26-29,31,34-35H,4-12,15-20,22H2,1-3H3/t26-,27-,28+,29-,31+,32-/m0/s1
Definition date:	2021-07-27
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	10-{[3,17beta-dihydroxyestra-1,3,5(10)-trien-7beta-yl]sulfanyl}-N-methyl-N-propyldecanamide

P4V

P4V
Name:	rotundine
Formula:	C21 H25 N O4
SMILES:	COc1c2CN3CCc4cc(OC)c(OC)cc4C3Cc2ccc1OC
InChi:	InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m1/s1
Definition date:	2022-05-24
Last modified:	2022-06-24
Release date:	2022-06-29
Identifier:	(7R,13aR)-2,3,9,10-tetramethoxy-5,8,13,13a-tetrahydro-6H-isoquinolino[3,2-a]isoquinoline

08V

08V
Name:	glaucine
Formula:	C21 H25 N O4
SMILES:	COc1cc2c(CC3c4c(CCN3C)cc(OC)c(OC)c24)cc1OC
InChi:	InChI=1S/C21H25NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3/t15-/m0/s1
Synonyms:	(6aS,11aM)-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
Definition date:	2021-06-07
Last modified:	2022-06-24
Release date:	2022-06-29
Identifier:	(6aS,11aM)-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline

ZGG

ZGG
Name:	8-(2-methoxyphenyl)-10-(4-phenylphenyl)-1$l^{4},8-diazabicyclo[5.3.0]deca-1(7),9-diene
Formula:	C27 H27 N2 O
SMILES:	COc1ccccc1n1cc([n+]2CCCCCc21)c1ccc(cc1)c1ccccc1
InChi:	InChI=1S/C27H27N2O/c1-30-26-13-8-7-12-24(26)29-20-25(28-19-9-3-6-14-27(28)29)23-17-15-22(16-18-23)21-10-4-2-5-11-21/h2,4-5,7-8,10-13,15-18,20H,3,6,9,14,19H2,1H3/q+1
Definition date:	2021-04-20
Last modified:	2022-06-03
Release date:	2022-06-08
Identifier:	3-([1,1'-biphenyl]-4-yl)-1-(2-methoxyphenyl)-1,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium

ZGJ

ZGJ
Name:	3-(2-methoxyphenyl)-1-(4-phenylphenyl)-6,7,8,9-tetrahydro-5~{H}-imidazo[1,2-a][1,3]diazepine
Formula:	C26 H26 N3 O
SMILES:	COc1ccccc1c1c[n+](c2NCCCCn21)c1ccc(cc1)c1ccccc1
InChi:	InChI=1S/C26H25N3O/c1-30-25-12-6-5-11-23(25)24-19-29(26-27-17-7-8-18-28(24)26)22-15-13-21(14-16-22)20-9-3-2-4-10-20/h2-6,9-16,19H,7-8,17-18H2,1H3/p+1
Definition date:	2021-04-20
Last modified:	2022-06-03
Release date:	2022-06-08
Identifier:	(4R)-1-([1,1'-biphenyl]-4-yl)-3-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,3]diazepin-1-ium

KZD

KZD
Name:	(2S)-tert-butoxy[(4S)-7-(4,4-dimethylpiperidin-1-yl)-8-{4-[2-(4-fluorophenyl)ethoxy]phenyl}-2,5-dimethylimidazo[1,2-a]pyridin-6-yl]acetic acid
Formula:	C36 H44 F N3 O4
SMILES:	O=C(O)C(OC(C)(C)C)c1c(c(c2nc(C)cn2c1C)c1ccc(OCCc2ccc(F)cc2)cc1)N1CCC(C)(C)CC1
InChi:	InChI=1S/C36H44FN3O4/c1-23-22-40-24(2)29(32(34(41)42)44-35(3,4)5)31(39-19-17-36(6,7)18-20-39)30(33(40)38-23)26-10-14-28(15-11-26)43-21-16-25-8-12-27(37)13-9-25/h8-15,22,32H,16-21H2,1-7H3,(H,41,42)/t32-/m0/s1
Definition date:	2022-02-25
Last modified:	2022-06-03
Release date:	2022-06-08
Identifier:	(2S)-tert-butoxy[(4S)-7-(4,4-dimethylpiperidin-1-yl)-8-{4-[2-(4-fluorophenyl)ethoxy]phenyl}-2,5-dimethylimidazo[1,2-a]pyridin-6-yl]acetic acid

7SR

7SR
Name:	(6S,9aS)-N-[(4-bromophenyl)methyl]-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-bis(oxidanylidene)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
Formula:	C30 H33 Br N4 O3
SMILES:	CC[CH](C)[CH]1N2[CH](CN(Cc3cccc4ccccc34)C1=O)N(CCC2=O)C(=O)NCc5ccc(Br)cc5
InChi:	InChI=1S/C30H33BrN4O3/c1-3-20(2)28-29(37)33(18-23-9-6-8-22-7-4-5-10-25(22)23)19-26-34(16-15-27(36)35(26)28)30(38)32-17-21-11-13-24(31)14-12-21/h4-14,20,26,28H,3,15-19H2,1-2H3,(H,32,38)/t20-,26+,28-/m0/s1
Definition date:	2021-10-21
Last modified:	2022-06-03
Release date:	2022-06-08
Identifier:	(6~{S},9~{a}~{S})-~{N}-[(4-bromophenyl)methyl]-6-[(2~{S})-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-bis(oxidanylidene)-3,6,9,9~{a}-tetrahydro-2~{H}-pyrazino[1,2-a]pyrimidine-1-carboxamide

VDH

VDH
Name:	N-(5-ethyl-4-oxidanylidene-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)-7-methyl-2-oxidanylidene-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
Formula:	C20 H22 N6 O3
SMILES:	CCN1Cc2cc(NC(=O)C3=C(C)N4NC(=O)C=C4N=C3)ccc2NCCC1=O
InChi:	InChI=1S/C20H22N6O3/c1-3-25-11-13-8-14(4-5-16(13)21-7-6-19(25)28)23-20(29)15-10-22-17-9-18(27)24-26(17)12(15)2/h4-5,8-10,21H,3,6-7,11H2,1-2H3,(H,23,29)(H,24,27)
Synonyms:	N-(5-ethyl-4-oxo-1,2,3,4,5,6-hexahydro-1,5-benzodiazocin-8-yl)-7methyl-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
Definition date:	2021-05-06
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	~{N}-(5-ethyl-4-oxidanylidene-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)-7-methyl-2-oxidanylidene-1~{H}-pyrazolo[1,5-a]pyrimidine-6-carboxamide

VF5

VF5
Name:	[[(3~{a}~{R},4~{R},6~{R},6~{a}~{R})-4-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-2-oxidanyl-2-oxidanylidene-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
Formula:	C10 H15 N5 O16 P4
SMILES:	NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH]4O[P](O)(=O)O[CH]34
InChi:	InChI=1S/C10H15N5O16P4/c11-10-13-7-4(8(16)14-10)12-2-15(7)9-6-5(28-34(22,23)29-6)3(27-9)1-26-33(20,21)31-35(24,25)30-32(17,18)19/h2-3,5-6,9H,1H2,(H,20,21)(H,22,23)(H,24,25)(H2,17,18,19)(H3,11,13,14,16)/t3-,5-,6-,9-/m1/s1
Definition date:	2021-05-13
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	[[(3~{a}~{R},4~{R},6~{R},6~{a}~{R})-4-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-2-oxidanyl-2-oxidanylidene-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

VK8

VK8
Name:	6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(phenylmethyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
Formula:	C25 H20 N4 O3
SMILES:	Oc1ccc(CN2N=C3N(C=C(N=C3Cc4ccccc4)c5ccc(O)cc5)C2=O)cc1
InChi:	InChI=1S/C25H20N4O3/c30-20-10-6-18(7-11-20)15-29-25(32)28-16-23(19-8-12-21(31)13-9-19)26-22(24(28)27-29)14-17-4-2-1-3-5-17/h1-13,16,30-31H,14-15H2
Definition date:	2021-05-21
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(phenylmethyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one

98X

98X
Name:	2,6-anhydro-4,5-O-[(1R)-1-carboxyethylidene]-3-deoxy-L-threo-hex-2-enonic acid
Formula:	C9 H10 O7
SMILES:	O=C(O)C1(OC2C(O1)C=C(C(=O)O)OC2)C
InChi:	InChI=1S/C9H10O7/c1-9(8(12)13)15-4-2-5(7(10)11)14-3-6(4)16-9/h2,4,6H,3H2,1H3,(H,10,11)(H,12,13)/t4-,6-,9+/m0/s1
Definition date:	2018-02-02
Last modified:	2022-05-13
Release date:	2022-05-18
Identifier:	2,6-anhydro-4,5-O-[(1R)-1-carboxyethylidene]-3-deoxy-L-threo-hex-2-enonic acid

IUW

IUW
Name:	10-[(3aR,6S,6aR)-3-phenyl-3a-(1-phenylethenyl)-6-(sulfamoylamino)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]decanoic acid (non-preferred name)
Formula:	C32 H42 N2 O4 S
SMILES:	O=C(O)CCCCCCCCCC=1CC2C(NS(N)(=O)=O)CCC2(C=1c1ccccc1)C(=C)c1ccccc1
InChi:	InChI=1S/C32H42N2O4S/c1-24(25-15-10-7-11-16-25)32-22-21-29(34-39(33,37)38)28(32)23-27(31(32)26-17-12-8-13-18-26)19-9-5-3-2-4-6-14-20-30(35)36/h7-8,10-13,15-18,28-29,34H,1-6,9,14,19-23H2,(H,35,36)(H2,33,37,38)/t28-,29-,32-/m0/s1
Definition date:	2022-01-31
Last modified:	2022-05-06
Release date:	2022-05-11
Identifier:	10-[(3aR,6S,6aR)-3-phenyl-3a-(1-phenylethenyl)-6-(sulfamoylamino)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]decanoic acid (non-preferred name)

NYU

NYU
Name:	11alpha-{4-[2-(dimethylamino)ethoxy]phenyl}estra-1(10),2,4-triene-3,17beta-diol
Formula:	C28 H37 N O3
SMILES:	CN(C)CCOc1ccc(cc1)C1CC2(C)C(CCC2O)C2CCc3cc(O)ccc3C12
InChi:	InChI=1S/C28H37NO3/c1-28-17-24(18-4-8-21(9-5-18)32-15-14-29(2)3)27-22-11-7-20(30)16-19(22)6-10-23(27)25(28)12-13-26(28)31/h4-5,7-9,11,16,23-27,30-31H,6,10,12-15,17H2,1-3H3/t23-,24+,25-,26-,27+,28-/m0/s1
Definition date:	2022-04-14
Last modified:	2022-04-29
Release date:	2022-05-04
Identifier:	11alpha-{4-[2-(dimethylamino)ethoxy]phenyl}estra-1(10),2,4-triene-3,17beta-diol

WUD

WUD
Name:	ingenol-3-angelate
Formula:	C25 H34 O6
SMILES:	C[C@H]=C(C(=O)OC3C4(C(O)C(CO)=CC1C(C4(C(CC2C1C2(C)C)C)C=C3C)=O)O)C
InChi:	InChI=1S/C25H34O6/c1-7-12(2)22(29)31-21-13(3)10-24-14(4)8-17-18(23(17,5)6)16(20(24)28)9-15(11-26)19(27)25(21,24)30/h7,9-10,14,16-19,21,26-27,30H,8,11H2,1-6H3/b12-7-/t14-,16+,17-,18+,19-,21+,24+,25+/m1/s1
Synonyms:	ingenol mebutate
Definition date:	2020-11-15
Last modified:	2022-04-29
Release date:	2022-05-04
Identifier:	(1aR,2S,5R,5aS,6S,8aS,9R,10aR)-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[e][10]annulen-6-yl (2Z)-2-methylbut-2-enoate

BX0

BX0
Name:	(3aR,5S,8R,8aR,9aR)-5,8a-dimethyl-3-methylidene-8-oxidanyl-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one
Formula:	C15 H20 O3
SMILES:	C[CH]1CC[CH](O)[C]2(C)C[CH]3OC(=O)C(=C)[CH]3C=C12
InChi:	InChI=1S/C15H20O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h6,8,10,12-13,16H,2,4-5,7H2,1,3H3/t8-,10+,12+,13+,15+/m0/s1
Synonyms:	1beta-Hydroxyalantolactone
Definition date:	2022-03-31
Last modified:	2022-04-29
Release date:	2022-05-04
Identifier:	(3~{a}~{R},5~{S},8~{R},8~{a}~{R},9~{a}~{R})-5,8~{a}-dimethyl-3-methylidene-8-oxidanyl-5,6,7,8,9,9~{a}-hexahydro-3~{a}~{H}-benzo[f][1]benzofuran-2-one

7Q2

7Q2
Name:	(3E,5S,8R,9S,10R,13S,14S)-3-(2-azanylethoxyimino)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione
Formula:	C21 H32 N2 O3
SMILES:	C[C]12CCC(C[CH]1C(=O)C[CH]3[CH]2CC[C]4(C)[CH]3CCC4=O)=NOCCN
InChi:	InChI=1S/C21H32N2O3/c1-20-7-5-13(23-26-10-9-22)11-17(20)18(24)12-14-15-3-4-19(25)21(15,2)8-6-16(14)20/h14-17H,3-12,22H2,1-2H3/b23-13+/t14-,15-,16-,17+,20+,21-/m0/s1
Synonyms:	Istaroxime
Definition date:	2022-02-24
Last modified:	2022-04-22
Release date:	2022-04-27
Identifier:	(3~{E},5~{S},8~{R},9~{S},10~{R},13~{S},14~{S})-3-(2-azanylethoxyimino)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione

JB0

JB0
Name:	(6~{R})-3-methyl-8-[(2~{S},4~{R},5~{S},6~{R})-6-methyl-5-[(2~{S},4~{R},5~{R},6~{R})-6-methyl-4-[(2~{S},5~{S},6~{S})-6-methyl-5-[(2~{S},4~{R},5~{S},6~{R})-6-methyl-5-[(2~{S},4~{S},5~{S},6~{R})-6-methyl-4-[(2~{S},5~{S},6~{S})-6-methyl-5-oxidanyl-oxan-2-yl]oxy-5-oxidanyl-oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-oxan-2-yl]oxy-5-oxidanyl-oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-1,6,11-tris(oxidanyl)-5,6-dihydrobenzo[a]anthracene-7,12-dione
Formula:	C55 H74 O22
SMILES:	C[CH]1O[CH](CC[CH]1O)O[CH]2C[CH](O[CH](C)[CH]2O)O[CH]3[CH](O)C[CH](O[CH]3C)O[CH]4CC[CH](O[CH]4C)O[CH]5C[CH](O[CH](C)[CH]5O)O[CH]6[CH](O)C[CH](O[CH]6C)Oc7ccc(O)c8C(=O)C9=C([CH](O)Cc%10cc(C)cc(O)c9%10)C(=O)c78
InChi:	InChI=1S/C55H74O22/c1-21-14-28-16-32(59)47-49(45(28)31(58)15-21)53(65)46-30(57)8-10-36(48(46)52(47)64)73-42-18-34(61)55(27(7)71-42)77-44-20-38(51(63)25(5)69-44)75-40-13-11-35(23(3)67-40)72-41-17-33(60)54(26(6)70-41)76-43-19-37(50(62)24(4)68-43)74-39-12-9-29(56)22(2)66-39/h8,10,14-15,22-27,29,32-35,37-44,50-51,54-63H,9,11-13,16-20H2,1-7H3/t22-,23-,24+,25+,26+,27+,29-,32+,33+,34+,35-,37-,38+,39-,40-,41-,42-,43-,44-,50-,51+,54+,55+/m0/s1
Definition date:	2021-05-11
Last modified:	2022-04-22
Release date:	2022-04-27
Identifier:	(6~{R})-3-methyl-8-[(2~{S},4~{R},5~{S},6~{R})-6-methyl-5-[(2~{S},4~{R},5~{R},6~{R})-6-methyl-4-[(2~{S},5~{S},6~{S})-6-methyl-5-[(2~{S},4~{R},5~{S},6~{R})-6-methyl-5-[(2~{S},4~{S},5~{S},6~{R})-6-methyl-4-[(2~{S},5~{S},6~{S})-6-methyl-5-oxidanyl-oxan-2-yl]oxy-5-oxidanyl-oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-oxan-2-yl]oxy-5-oxidanyl-oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-1,6,11-tris(oxidanyl)-5,6-dihydrobenzo[a]anthracene-7,12-dione

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