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W4V

W4V
Name:	6,7-dihydro-5H-cyclopenta[d][1,2,4]triazolo[1,5-a]pyrimidin-8-amine
Formula:	C8 H9 N5
SMILES:	n3n2c(c1CCCc1nc2nc3)N
InChi:	InChI=1S/C8H9N5/c9-7-5-2-1-3-6(5)12-8-10-4-11-13(7)8/h4H,1-3,9H2
Definition date:	2020-09-29
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	6,7-dihydro-5H-cyclopenta[d][1,2,4]triazolo[1,5-a]pyrimidin-8-amine

SJK

SJK
Name:	5-oxidanylidene-~{N}-(2-sulfanylethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
Formula:	C9 H11 N3 O2 S2
SMILES:	SCCNC(=O)C1=CN=C2SCCN2C1=O
InChi:	InChI=1S/C9H11N3O2S2/c13-7(10-1-3-15)6-5-11-9-12(8(6)14)2-4-16-9/h5,15H,1-4H2,(H,10,13)
Definition date:	2020-11-17
Last modified:	2020-12-04
Release date:	2020-12-09
Identifier:	5-oxidanylidene-~{N}-(2-sulfanylethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

RJH

RJH
Name:	1-(3-chloranyl-4-methoxy-phenyl)-3-[7-[(3~{S})-3-(methoxymethyl)morpholin-4-yl]-2-methyl-pyrazolo[1,5-a]pyrimidin-6-yl]urea
Formula:	C21 H25 Cl N6 O4
SMILES:	COC[CH]1COCCN1c2n3nc(C)cc3ncc2NC(=O)Nc4ccc(OC)c(Cl)c4
InChi:	InChI=1S/C21H25ClN6O4/c1-13-8-19-23-10-17(25-21(29)24-14-4-5-18(31-3)16(22)9-14)20(28(19)26-13)27-6-7-32-12-15(27)11-30-2/h4-5,8-10,15H,6-7,11-12H2,1-3H3,(H2,24,25,29)/t15-/m0/s1
Definition date:	2020-09-30
Last modified:	2020-12-04
Release date:	2020-12-09
Identifier:	1-(3-chloranyl-4-methoxy-phenyl)-3-[7-[(3~{S})-3-(methoxymethyl)morpholin-4-yl]-2-methyl-pyrazolo[1,5-a]pyrimidin-6-yl]urea

WG4

WG4
Name:	N-(5-{[(5S)-7-(5-methylimidazo[1,2-a]pyrimidin-7-yl)-2,7-diazaspiro[4.4]nonan-2-yl]methyl}-1,3-thiazol-2-yl)acetamide
Formula:	C20 H25 N7 O S
SMILES:	CC(=O)Nc1sc(cn1)CN5CCC2(CN(CC2)c4cc(C)n3ccnc3n4)C5
InChi:	InChI=1S/C20H25N7OS/c1-14-9-17(24-18-21-5-8-27(14)18)26-7-4-20(13-26)3-6-25(12-20)11-16-10-22-19(29-16)23-15(2)28/h5,8-10H,3-4,6-7,11-13H2,1-2H3,(H,22,23,28)/t20-/m0/s1
Definition date:	2020-10-28
Last modified:	2020-11-27
Release date:	2020-12-02
Identifier:	N-(5-{[(5S)-7-(5-methylimidazo[1,2-a]pyrimidin-7-yl)-2,7-diazaspiro[4.4]nonan-2-yl]methyl}-1,3-thiazol-2-yl)acetamide

X1A

X1A
Name:	N-(5-{[6-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,6-diazaspiro[3.4]octan-2-yl]methyl}-1,3-thiazol-2-yl)acetamide
Formula:	C18 H22 N8 O S
SMILES:	C(Nc1sc(cn1)CN2CC5(C2)CN(c3n4c(nc(c3)C)ncn4)CC5)(=O)C
InChi:	InChI=1S/C18H22N8OS/c1-12-5-15(26-16(22-12)20-11-21-26)25-4-3-18(10-25)8-24(9-18)7-14-6-19-17(28-14)23-13(2)27/h5-6,11H,3-4,7-10H2,1-2H3,(H,19,23,27)
Definition date:	2020-11-20
Last modified:	2020-11-27
Release date:	2020-12-02
Identifier:	N-(5-{[6-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,6-diazaspiro[3.4]octan-2-yl]methyl}-1,3-thiazol-2-yl)acetamide

QYQ

QYQ
Name:	~{N}-[(1~{S})-1-[4-[[2-chloranyl-7-[(1~{S})-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-tris(fluoranyl)ethyl]-~{N}-methyl-1,1-bis(oxidanylidene)thiane-4-carboxamide
Formula:	C24 H27 Cl F3 N5 O4 S
SMILES:	CO[CH](C)c1n2nc(Cl)cc2ncc1Nc3ccc(cc3)[CH](N(C)C(=O)C4CC[S](=O)(=O)CC4)C(F)(F)F
InChi:	InChI=1S/C24H27ClF3N5O4S/c1-14(37-3)21-18(13-29-20-12-19(25)31-33(20)21)30-17-6-4-15(5-7-17)22(24(26,27)28)32(2)23(34)16-8-10-38(35,36)11-9-16/h4-7,12-14,16,22,30H,8-11H2,1-3H3/t14-,22-/m0/s1
Definition date:	2020-08-21
Last modified:	2020-11-27
Release date:	2020-12-02
Identifier:	~{N}-[(1~{S})-1-[4-[[2-chloranyl-7-[(1~{S})-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-tris(fluoranyl)ethyl]-~{N}-methyl-1,1-bis(oxidanylidene)thiane-4-carboxamide

UWM

UWM
Name:	trans-3-(cyanomethyl)-3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}cyclobutane-1-carbonitrile
Formula:	C20 H17 N9
SMILES:	n1c(cn4c(c1c2cnn(c2)C3(CC#N)CC(C#N)C3)ccn4)c5cn(nc5)C
InChi:	InChI=1S/C20H17N9/c1-27-11-15(9-24-27)17-13-28-18(2-5-23-28)19(26-17)16-10-25-29(12-16)20(3-4-21)6-14(7-20)8-22/h2,5,9-14H,3,6-7H2,1H3/t14-,20-
Definition date:	2020-06-02
Last modified:	2020-11-20
Release date:	2020-11-25
Identifier:	trans-3-(cyanomethyl)-3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}cyclobutane-1-carbonitrile

UWP

UWP
Name:	[3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile
Formula:	C20 H18 F3 N9
SMILES:	n15c(c(nc(c1)c2cnn(C)c2)c3cn(nc3)C4(CN(C4)CC(F)(F)F)CC#N)ccn5
InChi:	InChI=1S/C20H18F3N9/c1-29-8-14(6-26-29)16-10-31-17(2-5-25-31)18(28-16)15-7-27-32(9-15)19(3-4-24)11-30(12-19)13-20(21,22)23/h2,5-10H,3,11-13H2,1H3
Definition date:	2020-06-02
Last modified:	2020-11-20
Release date:	2020-11-25
Identifier:	[3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile

RJQ

RJQ
Name:	(3~{S},7~{R},10~{R},13~{S})-4-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxamide
Formula:	C35 H41 Cl N6 O6
SMILES:	CC(=O)N[CH](Cc1ccccc1Cl)C(=O)N2CCC[C]23C=C[CH]4CC[CH](N4C3=O)C(=O)N5CC[CH]6C=C[CH]7CC[CH](N7C(=O)[CH]56)C(N)=O
InChi:	InChI=1S/C35H41ClN6O6/c1-20(43)38-26(19-22-5-2-3-6-25(22)36)31(45)40-17-4-15-35(40)16-13-24-10-12-28(42(24)34(35)48)32(46)39-18-14-21-7-8-23-9-11-27(30(37)44)41(23)33(47)29(21)39/h2-3,5-8,13,16,21,23-24,26-29H,4,9-12,14-15,17-19H2,1H3,(H2,37,44)(H,38,43)/t21-,23-,24-,26-,27-,28-,29-,35+/m0/s1
Definition date:	2020-09-30
Last modified:	2020-11-20
Release date:	2020-11-25
Identifier:	(3~{S},7~{R},10~{R},13~{S})-4-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxamide

Z8I

Z8I
Name:	(3R,5S)-3-fluoro-5-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one
Formula:	C30 H29 F9 N2 O5 S
SMILES:	C2CN(C(=O)C1N(C(C(C1)F)=O)CC(O)(C)C)C3CCc5cc(C(C(F)(F)F)(F)C(F)(F)F)ccc5C23S(c4ccc(cc4)F)(=O)=O
InChi:	InChI=1S/C30H29F9N2O5S/c1-26(2,44)15-41-22(14-21(32)24(41)42)25(43)40-12-11-27(47(45,46)19-7-5-18(31)6-8-19)20-9-4-17(13-16(20)3-10-23(27)40)28(33,29(34,35)36)30(37,38)39/h4-9,13,21-23,44H,3,10-12,14-15H2,1-2H3/t21-,22+,23-,27-/m1/s1
Definition date:	2020-08-31
Last modified:	2020-11-20
Release date:	2020-11-25
Identifier:	(3R,5S)-3-fluoro-5-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one

EXF

EXF
Name:	N-[(2R)-2-fluoranyl-3-methyl-3-oxidanyl-butyl]-6-[(6-fluoranylpyrazolo[1,5-a]pyrimidin-5-yl)amino]-4-(propan-2-ylamino)pyridine-3-carboxamide
Formula:	C20 H25 F2 N7 O2
SMILES:	CC(C)Nc1cc(Nc2nc3ccnn3cc2F)ncc1C(=O)NC[CH](F)C(C)(C)O
InChi:	InChI=1S/C20H25F2N7O2/c1-11(2)26-14-7-16(27-18-13(21)10-29-17(28-18)5-6-25-29)23-8-12(14)19(30)24-9-15(22)20(3,4)31/h5-8,10-11,15,31H,9H2,1-4H3,(H,24,30)(H2,23,26,27,28)/t15-/m1/s1
Definition date:	2020-02-14
Last modified:	2020-11-20
Release date:	2020-11-25
Identifier:	~{N}-[(2~{R})-2-fluoranyl-3-methyl-3-oxidanyl-butyl]-6-[(6-fluoranylpyrazolo[1,5-a]pyrimidin-5-yl)amino]-4-(propan-2-ylamino)pyridine-3-carboxamide

G2O

G2O
Name:	Chlorophyll A ester
Formula:	C55 H70 Mg N4 O5
SMILES:	CCC1=C(C)C2=NC1=Cc3n4[Mg][N]5C(=CC6=NC(=C7[CH](C(=O)OC)C(=O)c(c3C)c47)[CH](CCC(=O)OCC=C(C)CC=C[CH](C)CCC[CH](C)CCCC(C)C)[CH]6C)C(=C(C=C)C5=C2)C
InChi:	InChI=1S/C55H71N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42
Definition date:	2020-07-09
Last modified:	2020-11-20
Release date:	2020-11-25

GS0

GS0
Name:	Bacteriochlorophyll A isomer
Formula:	C55 H74 Mg N4 O6
SMILES:	CC[CH]1[CH](C)C2=Cc3n4[Mg][N]5C(=CC1=N2)C(=C6C(=O)[CH](C(=O)OC)C(=C56)C7=NC(=Cc4c(C)c3C(C)=O)[CH](C)[CH]7CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCCC(C)C)C
InChi:	InChI=1S/C55H75N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3
Definition date:	2020-08-07
Last modified:	2020-11-20
Release date:	2020-11-25

BY9

BY9
Name:	12-beta-D-glucopyranosyl-12,13-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione
Formula:	C26 H21 N3 O7
SMILES:	c1c7c(ccc1)c3c(c5c(c2C(=O)NC(c23)=O)c4ccccc4n5C6OC(C(C(C6O)O)O)CO)n7
InChi:	InChI=1S/C26H21N3O7/c30-9-14-21(31)22(32)23(33)26(36-14)29-13-8-4-2-6-11(13)16-18-17(24(34)28-25(18)35)15-10-5-1-3-7-12(10)27-19(15)20(16)29/h1-8,14,21-23,26-27,30-33H,9H2,(H,28,34,35)/t14-,21-,22+,23-,26-/m1/s1
Synonyms:	rebeccamycin analogue
Definition date:	2019-11-04
Last modified:	2020-11-20
Release date:	2020-11-25
Identifier:	12-beta-D-glucopyranosyl-12,13-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione

QJY

QJY
Name:	(3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl {(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzothiazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate
Formula:	C32 H42 F2 N4 O7 S2
SMILES:	C5C(OC(=O)NC(C(CN(CC(C)C)S(c1ccc2c(c1)sc(NC(C)C)n2)(=O)=O)O)Cc3cc(F)cc(c3)F)C4C(OCC4)OC5
InChi:	InChI=1S/C32H42F2N4O7S2/c1-18(2)16-38(47(41,42)23-5-6-25-29(15-23)46-31(36-25)35-19(3)4)17-27(39)26(13-20-11-21(33)14-22(34)12-20)37-32(40)45-28-8-10-44-30-24(28)7-9-43-30/h5-6,11-12,14-15,18-19,24,26-28,30,39H,7-10,13,16-17H2,1-4H3,(H,35,36)(H,37,40)/t24-,26-,27+,28-,30+/m0/s1
Definition date:	2019-11-06
Last modified:	2020-11-13
Release date:	2020-11-18
Identifier:	(3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl {(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzothiazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate

QK1

QK1
Name:	(3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl {(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzothiazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate
Formula:	C32 H43 F N4 O7 S2
SMILES:	CC(C)CN(CC(O)C(NC(OC1CCOC2C1CCO2)=O)Cc3ccc(cc3)F)S(c4cc5c(cc4)nc(s5)NC(C)C)(=O)=O
InChi:	InChI=1S/C32H43FN4O7S2/c1-19(2)17-37(46(40,41)23-9-10-25-29(16-23)45-31(35-25)34-20(3)4)18-27(38)26(15-21-5-7-22(33)8-6-21)36-32(39)44-28-12-14-43-30-24(28)11-13-42-30/h5-10,16,19-20,24,26-28,30,38H,11-15,17-18H2,1-4H3,(H,34,35)(H,36,39)/t24-,26-,27+,28-,30+/m0/s1
Definition date:	2019-11-06
Last modified:	2020-11-13
Release date:	2020-11-18
Identifier:	(3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl {(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzothiazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate

MHQ

MHQ
Name:	desmosterol
Formula:	C27 H44 O
SMILES:	C[CH](CCC=C(C)C)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
InChi:	InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9,19,21-25,28H,6,8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
Definition date:	2019-10-15
Last modified:	2020-11-13
Release date:	2020-11-18
Identifier:	(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-17-[(2~{R})-6-methylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol

N4Q

N4Q
Name:	6-(3,5-dimethoxyphenyl)-2-(4-methoxyphenyl)imidazo[1,2-a]pyridine
Formula:	C22 H20 N2 O3
SMILES:	COc1ccc(cc1)c2cn3cc(ccc3n2)c4cc(OC)cc(OC)c4
InChi:	InChI=1S/C22H20N2O3/c1-25-18-7-4-15(5-8-18)21-14-24-13-16(6-9-22(24)23-21)17-10-19(26-2)12-20(11-17)27-3/h4-14H,1-3H3
Definition date:	2019-11-11
Last modified:	2020-11-13
Release date:	2020-11-18
Identifier:	6-(3,5-dimethoxyphenyl)-2-(4-methoxyphenyl)imidazo[1,2-a]pyridine

NQ8

NQ8
Name:	(5~{S},8~{S},9~{S},10~{S},13~{S},14~{S})-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
Formula:	C19 H30 O
SMILES:	C[C]12CCC[CH]1[CH]3CC[CH]4CC(=O)CC[C]4(C)[CH]3CC2
InChi:	InChI=1S/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h13,15-17H,3-12H2,1-2H3/t13-,15-,16-,17-,18-,19-/m0/s1
Definition date:	2019-12-11
Last modified:	2020-11-13
Release date:	2020-11-18
Identifier:	(5~{S},8~{S},9~{S},10~{S},13~{S},14~{S})-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

V4A

V4A
Name:	Platinum(II) bis[3-(pyridin-2-yl)-[1,2,4]triazolo[4,3-a]pyridine]
Formula:	C22 H16 N8 Pt
SMILES:	c3cccc4c2n1c(cccc1)nn2[Pt+2]6(n34)n8c(c5ccccn56)n7c(cccc7)n8
InChi:	InChI=1S/2C11H8N4.Pt/c2*1-3-7-12-9(5-1)11-14-13-10-6-2-4-8-15(10)11
Definition date:	2020-06-24
Last modified:	2020-10-30
Release date:	2020-11-04
Identifier:	bis[3-(pyridin-2-yl-kappaN)[1,2,4]triazolo[4,3-a]pyridine-kappaN~2~]platinum(2+)

QOQ

QOQ
Name:	5-[bis(fluoranyl)methyl]-7-[(3~{S})-1-[(2-chloranyl-6-methyl-pyridin-4-yl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
Formula:	C18 H19 Cl F2 N6
SMILES:	Cc1cc(CN2CCC[CH](C2)c3cc(nc4ncnn34)C(F)F)cc(Cl)n1
InChi:	InChI=1S/C18H19ClF2N6/c1-11-5-12(6-16(19)24-11)8-26-4-2-3-13(9-26)15-7-14(17(20)21)25-18-22-10-23-27(15)18/h5-7,10,13,17H,2-4,8-9H2,1H3/t13-/m0/s1
Definition date:	2020-07-13
Last modified:	2020-10-30
Release date:	2020-11-04
Identifier:	5-[bis(fluoranyl)methyl]-7-[(3~{S})-1-[(2-chloranyl-6-methyl-pyridin-4-yl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine

QJB

QJB
Name:	2-[(2~{S},3~{S},4~{R},4~{a}~{S},10~{a}~{S})-2-methyl-3,4-bis(oxidanyl)-3,4,4~{a},10~{a}-tetrahydro-2~{H}-pyrano[2,3-b][1,4]benzoxathiin-7-yl]-~{N}-(3-oxidanylpropyl)ethanamide
Formula:	C17 H23 N O6 S
SMILES:	C[CH]1O[CH]2Oc3ccc(CC(=O)NCCCO)cc3S[CH]2[CH](O)[CH]1O
InChi:	InChI=1S/C17H23NO6S/c1-9-14(21)15(22)16-17(23-9)24-11-4-3-10(7-12(11)25-16)8-13(20)18-5-2-6-19/h3-4,7,9,14-17,19,21-22H,2,5-6,8H2,1H3,(H,18,20)/t9-,14+,15+,16-,17-/m0/s1
Definition date:	2020-06-17
Last modified:	2020-10-23
Release date:	2020-10-28
Identifier:	2-[(2~{S},3~{S},4~{R},4~{a}~{S},10~{a}~{S})-2-methyl-3,4-bis(oxidanyl)-3,4,4~{a},10~{a}-tetrahydro-2~{H}-pyrano[2,3-b][1,4]benzoxathiin-7-yl]-~{N}-(3-oxidanylpropyl)ethanamide

QSG

QSG
Name:	(2R,3R)-N-[(1-{(3S,3aR,6S,6aR)-6-[4-({[(2R,3R)-2,3-dihydroxy-4-oxo-4-{[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]amino}butanoyl]amino}methyl)-1H-1,2,3-triazol-1-yl]hexahydrofuro[3,2-b]furan-3-yl}-1H-1,2,3-triazol-4-yl)methyl]-2,3-dihydroxy-N'-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]butanediamide (non-preferred name)
Formula:	C32 H48 N10 O20
SMILES:	N(Cc5nnn(C4C3C(C(n2nnc(CNC(C(C(C(NC1C(C(C(C(CO)O1)O)O)O)=O)O)O)=O)c2)CO3)OC4)c5)C(C(C(C(NC6C(C(C(C(CO)O6)O)O)O)=O)O)O)=O
InChi:	InChI=1S/C32H48N10O20/c43-5-13-15(45)17(47)23(53)31(61-13)35-29(57)21(51)19(49)27(55)33-1-9-3-41(39-37-9)11-7-59-26-12(8-60-25(11)26)42-4-10(38-40-42)2-34-28(56)20(50)22(52)30(58)36-32-24(54)18(48)16(46)14(6-44)62-32/h3-4,11-26,31-32,43-54H,1-2,5-8H2,(H,33,55)(H,34,56)(H,35,57)(H,36,58)/t11-,12-,13+,14+,15-,16-,17-,18+,19+,20+,21+,22+,23+,24+,25+,26+,31+,32+/m0/s1
Definition date:	2019-12-16
Last modified:	2020-10-23
Release date:	2020-10-28
Identifier:	(2R,3R)-N-[(1-{(3S,3aR,6S,6aR)-6-[4-({[(2R,3R)-2,3-dihydroxy-4-oxo-4-{[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]amino}butanoyl]amino}methyl)-1H-1,2,3-triazol-1-yl]hexahydrofuro[3,2-b]furan-3-yl}-1H-1,2,3-triazol-4-yl)methyl]-2,3-dihydroxy-N'-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]butanediamide (non-preferred name)

HL9

HL9
Name:	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]-~{N}-(1-pyridin-4-ylpiperidin-4-yl)pentanamide
Formula:	C20 H29 N5 O2 S
SMILES:	O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NC3CCN(CC3)c4ccncc4
InChi:	InChI=1S/C20H29N5O2S/c26-18(4-2-1-3-17-19-16(13-28-17)23-20(27)24-19)22-14-7-11-25(12-8-14)15-5-9-21-10-6-15/h5-6,9-10,14,16-17,19H,1-4,7-8,11-13H2,(H,22,26)(H2,23,24,27)/t16-,17-,19-/m0/s1
Definition date:	2019-10-04
Last modified:	2020-10-09
Release date:	2020-10-14
Identifier:	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]-~{N}-(1-pyridin-4-ylpiperidin-4-yl)pentanamide

M9B

M9B
Name:	1-alpha-hydroxy-vitamin D3
Formula:	C27 H44 O2
SMILES:	CC(C)CCC[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
InChi:	InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11+,22-12-/t19-,23-,24-,25+,26+,27-/m1/s1
Definition date:	2019-10-08
Last modified:	2020-10-09
Release date:	2020-10-14
Identifier:	(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(2~{R})-6-methylheptan-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol

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221716

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