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HT9

HT9
Name:	coproporphyrin III
Formula:	C36 H38 N4 O8
SMILES:	Cc1c(CCC(O)=O)c2[nH]c1cc3nc(cc4nc(cc5[nH]c(c2)c(CCC(O)=O)c5C)c(CCC(O)=O)c4C)c(CCC(O)=O)c3C
InChi:	InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h13-16,38,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-
Definition date:	2021-02-01
Last modified:	2022-06-17
Release date:	2022-06-22
Identifier:	3-[(1~{Z},14~{Z})-8,13,18-tris(3-hydroxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoic acid

ZM2

ZM2
Name:	(1R,2S,3R,4R,5S,6S)-4-hydroxy-2,3,5,6-tetrakis(phosphonooxy)cyclohexyl trihydrogen diphosphate
Formula:	C6 H18 O24 P6
SMILES:	O=P(O)(O)OC1C(OP(=O)(O)O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)OP(=O)(O)O
InChi:	InChI=1S/C6H18O24P6/c7-1-2(25-31(8,9)10)4(27-33(14,15)16)6(29-36(23,24)30-35(20,21)22)5(28-34(17,18)19)3(1)26-32(11,12)13/h1-7H,(H,23,24)(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2-,3+,4-,5-,6-/m0/s1
Definition date:	2022-01-21
Last modified:	2022-06-10
Release date:	2022-06-15
Identifier:	(1R,2S,3R,4R,5S,6S)-4-hydroxy-2,3,5,6-tetrakis(phosphonooxy)cyclohexyl trihydrogen diphosphate

7IR

7IR
Name:	(1S,10R,23E)-12-methyl-10-[(7-methyl-1H-indazol-5-yl)methyl]-15,18,21-trioxa-5,9,12,27,29-pentazapentacyclo[23.5.2.11,4.13,7.028,31]tetratriaconta-3(33),4,6,23,25(32),26,28(31)-heptaene-8,11,30-trione
Formula:	C36 H39 N7 O6
SMILES:	CN1CCOCCOCCOCC=Cc2cnc3NC(=O)[C]4(Cc5cc(cnc5C4)C(=O)N[CH](Cc6cc(C)c7[nH]ncc7c6)C1=O)c3c2
InChi:	InChI=1S/C36H39N7O6/c1-22-12-24(13-26-21-39-42-31(22)26)15-29-34(45)43(2)5-7-48-9-11-49-10-8-47-6-3-4-23-14-28-32(38-19-23)41-35(46)36(28)17-25-16-27(33(44)40-29)20-37-30(25)18-36/h3-4,12-14,16,19-21,29H,5-11,15,17-18H2,1-2H3,(H,39,42)(H,40,44)(H,38,41,46)/b4-3+/t29-,36+/m1/s1
Definition date:	2021-08-09
Last modified:	2022-06-10
Release date:	2022-06-15

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

M89

M89
Name:	(3R)-3-(5,6-dioxo-1,4,5,6-tetrahydropyrazin-2-yl)-2,3-dihydro-1,4-benzoxathiine-7-carbonitrile
Formula:	C13 H9 N3 O3 S
SMILES:	O=C1NC=C(NC1=O)C1COc2cc(ccc2S1)C#N
InChi:	InChI=1S/C13H9N3O3S/c14-4-7-1-2-10-9(3-7)19-6-11(20-10)8-5-15-12(17)13(18)16-8/h1-3,5,11H,6H2,(H,15,17)(H,16,18)/t11-/m0/s1
Definition date:	2022-03-14
Last modified:	2022-06-03
Release date:	2022-06-08
Identifier:	(3R)-3-(5,6-dioxo-1,4,5,6-tetrahydropyrazin-2-yl)-2,3-dihydro-1,4-benzoxathiine-7-carbonitrile

SJH

SJH
Name:	(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-(((2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl)oxy)-2-((S)-1-(((2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)propan-2-yl)-10-(((2S,3R,6R,E)-3-hydroxy-4-(methoxyimino)-6-methyltetrahydro-2H-pyran-2-yl)oxy)-3,5,7,9,11,13-hexamethyl-7-(((2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl)carbamoyl)oxy)-6,14-dioxooxacyclotetradecan-4-yl 3-methylbutanoate
Formula:	C56 H93 N5 O22
SMILES:	CON=C1C[CH](C)O[CH](O[CH]2[CH](C)C[C](C)(OC(=O)NCCn3c(C)ncc3[N+]([O-])=O)C(=O)[CH](C)[CH](OC(=O)CC(C)C)[CH](C)[CH](OC(=O)[CH](C)[CH](O[CH]4C[C](C)(O)[CH](O)[CH](C)O4)[CH]2C)[CH](C)CO[CH]5O[CH](C)[CH](O)[CH](OC)[CH]5OC)[CH]1O
InChi:	InChI=1S/C56H93N5O22/c1-26(2)20-39(62)79-45-31(7)44(28(4)25-75-53-48(73-16)47(72-15)41(63)34(10)78-53)81-51(67)33(9)46(80-40-23-55(13,69)50(66)35(11)77-40)30(6)43(82-52-42(64)37(59-74-17)21-29(5)76-52)27(3)22-56(14,49(65)32(45)8)83-54(68)57-18-19-60-36(12)58-24-38(60)61(70)71/h24,26-35,40-48,50,52-53,63-64,66,69H,18-23,25H2,1-17H3,(H,57,68)/b59-37+/t27-,28-,29+,30+,31-,32+,33+,34+,35-,40-,41+,42+,43-,44+,45+,46-,47+,48+,50-,52-,53+,55+,56-/m0/s1
Synonyms:	[(2~{R},3~{S},4~{R},5~{R},7~{S},9~{S},10~{S},11~{R},12~{S},13~{R})-2-[(2~{S})-1-[(2~{R},3~{R},4~{R},5~{R},6~{R})-3,4-dimethoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxypropan-2-yl]-12-[(2~{R},4~{R},5~{S},6~{S})-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-10-[(2~{S},3~{R},4~{E},6~{R})-4-methoxyimino-6-methyl-3-oxidanyl-oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-7-[2-(2-methyl-5-nitro-imidazol-1-yl)ethylcarbamoyloxy]-6,14-bis(oxidanylidene)-1-oxacyclotetradec-4-yl] 3-methylbutanoate
Definition date:	2020-11-17
Last modified:	2022-06-03
Release date:	2022-06-08
Identifier:	[(2~{R},3~{S},4~{R},5~{R},7~{S},9~{S},10~{S},11~{R},12~{S},13~{R})-2-[(2~{S})-1-[(2~{R},3~{R},4~{R},5~{R},6~{R})-3,4-dimethoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxypropan-2-yl]-12-[(2~{R},4~{R},5~{S},6~{S})-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-10-[(2~{S},3~{R},4~{E},6~{R})-4-methoxyimino-6-methyl-3-oxidanyl-oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-7-[2-(2-methyl-5-nitro-imidazol-1-yl)ethylcarbamoyloxy]-6,14-bis(oxidanylidene)-1-oxacyclotetradec-4-yl] 3-methylbutanoate

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

X1V

X1V
Name:	5-chloranyl-N-[[(4S,15R)-2,5,13,16-tetrakis(oxidanylidene)-15-propan-2-yl-9,10-dithia-3,6,14,17-tetrazabicyclo[17.3.1]tricosa-1(22),19(23),20-trien-4-yl]methyl]thiophene-2-carboxamide
Formula:	C26 H32 Cl N5 O5 S3
SMILES:	CC(C)[CH]1NC(=O)CCSSCCNC(=O)[CH](CNC(=O)c2sc(Cl)cc2)NC(=O)c3cccc(CNC1=O)c3
InChi:	InChI=1S/C26H32ClN5O5S3/c1-15(2)22-26(37)29-13-16-4-3-5-17(12-16)23(34)31-18(14-30-25(36)19-6-7-20(27)40-19)24(35)28-9-11-39-38-10-8-21(33)32-22/h3-7,12,15,18,22H,8-11,13-14H2,1-2H3,(H,28,35)(H,29,37)(H,30,36)(H,31,34)(H,32,33)/t18-,22+/m0/s1
Synonyms:	macrocycle X1vE
Definition date:	2020-05-26
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	5-chloranyl-~{N}-[[(4~{S},15~{R})-2,5,13,16-tetrakis(oxidanylidene)-15-propan-2-yl-9,10-dithia-3,6,14,17-tetrazabicyclo[17.3.1]tricosa-1(22),19(23),20-trien-4-yl]methyl]thiophene-2-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

MMX

MMX
Name:	3-ethyl-3,4,5,6-tetrahydrocytidine 5'-(dihydrogen phosphate)
Formula:	C11 H22 N3 O8 P
SMILES:	O=P(O)(O)OCC1OC(N2CCC(N)N(CC)C2=O)C(O)C1O
InChi:	InChI=1S/C11H22N3O8P/c1-2-13-7(12)3-4-14(11(13)17)10-9(16)8(15)6(22-10)5-21-23(18,19)20/h6-10,15-16H,2-5,12H2,1H3,(H2,18,19,20)/t6-,7+,8-,9-,10-/m1/s1
Definition date:	2022-03-17
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	3-ethyl-3,4,5,6-tetrahydrocytidine 5'-(dihydrogen phosphate)

SJE

SJE
Name:	(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-(((2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl)oxy)-2-((S)-1-(((2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)propan-2-yl)-10-(((2S,3R,4R,6R)-3-hydroxy-4-(methoxyamino)-6-methyltetrahydro-2H-pyran-2-yl)oxy)-3,5,7,9,11,13-hexamethyl-7-(((2-((2-nitrophenyl)sulfonamido)ethyl)carbamoyl)oxy)-6,14-dioxooxacyclotetradecan-4-yl 3-methylbutanoate
Formula:	C58 H96 N4 O24 S
SMILES:	CON[CH]1C[CH](C)O[CH](O[CH]2[CH](C)C[C](C)(OC(=O)NCCN[S](=O)(=O)c3ccccc3[N](=O)=O)C(=O)[CH](C)[CH](OC(=O)CC(C)C)[CH](C)[CH](OC(=O)[CH](C)[CH](O[CH]4C[C](C)(O)[CH](O)[CH](C)O4)[CH]2C)[CH](C)CO[CH]5O[CH](C)[CH](O)[CH](OC)[CH]5OC)[CH]1O
InChi:	InChI=1S/C58H96N4O24S/c1-28(2)23-41(63)82-47-33(7)46(30(4)27-78-55-50(76-15)49(75-14)43(64)36(10)81-55)84-53(68)35(9)48(83-42-26-57(12,70)52(67)37(11)80-42)32(6)45(85-54-44(65)38(61-77-16)24-31(5)79-54)29(3)25-58(13,51(66)34(47)8)86-56(69)59-21-22-60-87(73,74)40-20-18-17-19-39(40)62(71)72/h17-20,28-38,42-50,52,54-55,60-61,64-65,67,70H,21-27H2,1-16H3,(H,59,69)/t29-,30-,31+,32+,33-,34+,35+,36+,37-,38+,42-,43+,44+,45-,46+,47+,48-,49+,50+,52-,54-,55+,57+,58-/m0/s1
Synonyms:	[(2~{R},3~{S},4~{R},5~{R},7~{S},9~{S},10~{S},11~{R},12~{S},13~{R})-2-[(2~{S})-1-[(2~{R},3~{R},4~{R},5~{R},6~{R})-3,4-dimethoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxypropan-2-yl]-12-[(2~{R},4~{R},5~{S},6~{S})-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-10-[(2~{S},3~{R},4~{R},6~{R})-4-(methoxyamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-7-[2-[(2-nitrophenyl)sulfonylamino]ethylcarbamoyloxy]-6,14-bis(oxidanylidene)-1-oxacyclotetradec-4-yl] 3-methylbutanoate
Definition date:	2020-11-17
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	[(2~{R},3~{S},4~{R},5~{R},7~{S},9~{S},10~{S},11~{R},12~{S},13~{R})-2-[(2~{S})-1-[(2~{R},3~{R},4~{R},5~{R},6~{R})-3,4-dimethoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxypropan-2-yl]-12-[(2~{R},4~{R},5~{S},6~{S})-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-10-[(2~{S},3~{R},4~{R},6~{R})-4-(methoxyamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-7-[2-[(2-nitrophenyl)sulfonylamino]ethylcarbamoyloxy]-6,14-bis(oxidanylidene)-1-oxacyclotetradec-4-yl] 3-methylbutanoate

FKT

FKT
Name:	4^6,14-dimethyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-10-oxo-5-oxa-11,14-diaza-1(3,6)-imidazo[1,2-b]pyridazina-4(1,3)-benzenacyclo-tetradecaphan-2-yne-45-carboxamide
Formula:	C35 H33 F3 N8 O3
SMILES:	CN1CCNC(=O)CCCCOc2cc(C#Cc3cnc4C=CC1=Nn34)c(C)c(c2)C(=O)Nc5cc(cc(c5)C(F)(F)F)n6cnc(C)c6
InChi:	InChI=1S/C35H33F3N8O3/c1-22-20-45(21-41-22)28-16-25(35(36,37)38)15-26(17-28)42-34(48)30-18-29-14-24(23(30)2)7-8-27-19-40-31-9-10-32(43-46(27)31)44(3)12-11-39-33(47)6-4-5-13-49-29/h9-10,14-21H,4-6,11-13H2,1-3H3,(H,39,47)(H,42,48)
Definition date:	2022-04-28
Last modified:	2022-05-27
Release date:	2022-06-01

9V4

9V4
Name:	2-methylsulfonyl-N-(1-methyl-1,2,3,4-tetrazol-5-yl)-4-(trifluoromethyl)benzamide
Formula:	C11 H10 F3 N5 O3 S
SMILES:	Cn1nnnc1NC(=O)c2ccc(cc2[S](C)(=O)=O)C(F)(F)F
InChi:	InChI=1S/C11H10F3N5O3S/c1-19-10(16-17-18-19)15-9(20)7-4-3-6(11(12,13)14)5-8(7)23(2,21)22/h3-5H,1-2H3,(H,15,16,18,20)
Definition date:	2022-03-14
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	2-methylsulfonyl-~{N}-(1-methyl-1,2,3,4-tetrazol-5-yl)-4-(trifluoromethyl)benzamide

49I

49I
Name:	2-benzamido-4-[(2~{R})-1,2,3,4-tetrahydronaphthalen-2-yl]thiophene-3-carboxylic acid
Formula:	C22 H19 N O3 S
SMILES:	OC(=O)c1c(NC(=O)c2ccccc2)scc1[CH]3CCc4ccccc4C3
InChi:	InChI=1S/C22H19NO3S/c24-20(15-7-2-1-3-8-15)23-21-19(22(25)26)18(13-27-21)17-11-10-14-6-4-5-9-16(14)12-17/h1-9,13,17H,10-12H2,(H,23,24)(H,25,26)/t17-/m1/s1
Definition date:	2021-06-30
Last modified:	2022-05-20
Release date:	2022-05-25
Identifier:	2-benzamido-4-[(2~{R})-1,2,3,4-tetrahydronaphthalen-2-yl]thiophene-3-carboxylic acid

4OY

4OY
Name:	2-benzamido-4-[(2~{S})-1,2,3,4-tetrahydronaphthalen-2-yl]thiophene-3-carboxylic acid
Formula:	C22 H19 N O3 S
SMILES:	OC(=O)c1c(NC(=O)c2ccccc2)scc1[CH]3CCc4ccccc4C3
InChi:	InChI=1S/C22H19NO3S/c24-20(15-7-2-1-3-8-15)23-21-19(22(25)26)18(13-27-21)17-11-10-14-6-4-5-9-16(14)12-17/h1-9,13,17H,10-12H2,(H,23,24)(H,25,26)/t17-/m0/s1
Definition date:	2021-07-07
Last modified:	2022-05-20
Release date:	2022-05-25
Identifier:	2-benzamido-4-[(2~{S})-1,2,3,4-tetrahydronaphthalen-2-yl]thiophene-3-carboxylic acid

ZMV

ZMV
Name:	N,N'-[(1,16-dioxo-4,7,10,13-tetraoxahexadecane-1,16-diyl)di(piperidine-1,4-diyl)]bis{4-[(4-{4-chloro-3-[(2-methylpropane-2-sulfonyl)amino]anilino}-5-methylpyrimidin-2-yl)amino]-2-fluorobenzamide}
Formula:	C66 H84 Cl2 F2 N14 O12 S2
SMILES:	CC(C)(C)S(=O)(=O)Nc1cc(ccc1Cl)Nc1nc(ncc1C)Nc1ccc(c(F)c1)C(=O)NC1CCN(CC1)C(=O)CCOCCOCCOCCOCCC(=O)N1CCC(NC(=O)c2ccc(Nc3nc(Nc4ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c4)c(C)cn3)cc2F)CC1
InChi:	InChI=1S/C66H84Cl2F2N14O12S2/c1-41-39-71-63(79-59(41)73-47-11-15-51(67)55(37-47)81-97(89,90)65(3,4)5)77-45-9-13-49(53(69)35-45)61(87)75-43-17-23-83(24-18-43)57(85)21-27-93-29-31-95-33-34-96-32-30-94-28-22-58(86)84-25-19-44(20-26-84)76-62(88)50-14-10-46(36-54(50)70)78-64-72-40-42(2)60(80-64)74-48-12-16-52(68)56(38-48)82-98(91,92)66(6,7)8/h9-16,35-40,43-44,81-82H,17-34H2,1-8H3,(H,75,87)(H,76,88)(H2,71,73,77,79)(H2,72,74,78,80)
Definition date:	2021-05-10
Last modified:	2022-05-13
Release date:	2022-05-18
Identifier:	N,N'-[(1,16-dioxo-4,7,10,13-tetraoxahexadecane-1,16-diyl)di(piperidine-1,4-diyl)]bis{4-[(4-{4-chloro-3-[(2-methylpropane-2-sulfonyl)amino]anilino}-5-methylpyrimidin-2-yl)amino]-2-fluorobenzamide}

2VI

2VI
Name:	5-[bis(fluoranyl)methoxy]-2-[(4-chlorophenyl)methyl]-10-(3-methoxypropyl)-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one
Formula:	C23 H23 Cl F2 N2 O3
SMILES:	COCCCN1CCc2c(Cc3ccc(Cl)cc3)[nH]c4c(OC(F)F)ccc(C1=O)c24
InChi:	InChI=1S/C23H23ClF2N2O3/c1-30-12-2-10-28-11-9-16-18(13-14-3-5-15(24)6-4-14)27-21-19(31-23(25)26)8-7-17(20(16)21)22(28)29/h3-8,23,27H,2,9-13H2,1H3
Definition date:	2021-07-09
Last modified:	2022-05-13
Release date:	2022-05-18
Identifier:	5-[bis(fluoranyl)methoxy]-2-[(4-chlorophenyl)methyl]-10-(3-methoxypropyl)-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one

2OI

2OI
Name:	2-[(4-chlorophenyl)methyl]-5-methoxy-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one
Formula:	C19 H17 Cl N2 O2
SMILES:	COc1ccc2C(=O)NCCc3c(Cc4ccc(Cl)cc4)[nH]c1c23
InChi:	InChI=1S/C19H17ClN2O2/c1-24-16-7-6-14-17-13(8-9-21-19(14)23)15(22-18(16)17)10-11-2-4-12(20)5-3-11/h2-7,22H,8-10H2,1H3,(H,21,23)
Definition date:	2021-07-09
Last modified:	2022-05-13
Release date:	2022-05-18
Identifier:	2-[(4-chlorophenyl)methyl]-5-methoxy-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one

ZN1

ZN1
Name:	4-[(4-{4-chloro-3-[(2-methylpropane-2-sulfonyl)amino]anilino}-5-methylpyrimidin-2-yl)amino]-2-fluoro-N-[1-(14-{3-[(2-{3-fluoro-4-[(piperidin-4-yl)carbamoyl]anilino}-5-methylpyrimidin-4-yl)amino]-5-[(2-methylpropane-2-sulfonyl)amino]phenyl}-14-oxo-4,7,10-trioxa-13-azatetradecanan-1-oyl)piperidin-4-yl]benzamide
Formula:	C64 H82 Cl F2 N15 O11 S2
SMILES:	CC(C)(C)S(=O)(=O)Nc1cc(ccc1Cl)Nc1nc(ncc1C)Nc1ccc(c(F)c1)C(=O)NC1CCN(CC1)C(=O)CCOCCOCCOCCNC(=O)c1cc(Nc2nc(Nc3ccc(C(=O)NC4CCNCC4)c(F)c3)ncc2C)cc(NS(=O)(=O)C(C)(C)C)c1
InChi:	InChI=1S/C64H82ClF2N15O11S2/c1-39-37-70-61(78-56(39)72-46-11-14-51(65)54(36-46)81-95(89,90)64(6,7)8)76-44-10-13-50(53(67)35-44)60(86)75-43-17-23-82(24-18-43)55(83)19-25-91-27-29-93-30-28-92-26-22-69-58(84)41-31-47(33-48(32-41)80-94(87,88)63(3,4)5)73-57-40(2)38-71-62(79-57)77-45-9-12-49(52(66)34-45)59(85)74-42-15-20-68-21-16-42/h9-14,31-38,42-43,68,80-81H,15-30H2,1-8H3,(H,69,84)(H,74,85)(H,75,86)(H2,70,72,76,78)(H2,71,73,77,79)
Definition date:	2021-05-11
Last modified:	2022-05-06
Release date:	2022-05-11
Identifier:	4-[(4-{4-chloro-3-[(2-methylpropane-2-sulfonyl)amino]anilino}-5-methylpyrimidin-2-yl)amino]-2-fluoro-N-[1-(14-{3-[(2-{3-fluoro-4-[(piperidin-4-yl)carbamoyl]anilino}-5-methylpyrimidin-4-yl)amino]-5-[(2-methylpropane-2-sulfonyl)amino]phenyl}-14-oxo-4,7,10-trioxa-13-azatetradecanan-1-oyl)piperidin-4-yl]benzamide

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)

XYV

XYV
Name:	prostratin
Formula:	C22 H30 O6
SMILES:	C12(C4C(CC(CO)=CC1C3C(CC2C)(C3(C)C)OC(=O)C)(C(C(=C4)C)=O)O)O
InChi:	InChI=1S/C22H30O6/c1-11-6-16-20(26,18(11)25)9-14(10-23)7-15-17-19(4,5)21(17,28-13(3)24)8-12(2)22(15,16)27/h6-7,12,15-17,23,26-27H,8-10H2,1-5H3/t12-,15+,16-,17-,20-,21+,22-/m1/s1
Synonyms:	12-deoxyphorbol-13-acetate
Definition date:	2021-01-20
Last modified:	2022-04-29
Release date:	2022-05-04
Identifier:	(1aR,1bS,4aR,7aS,7bR,8R,9aS)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate

WTS

WTS
Name:	Phorbol 12,13-dibutyrate
Formula:	C28 H40 O8
SMILES:	CC4=CC1C(CC(CO)=CC2C1(O)C(C(C3(C2C3(C)C)OC(=O)CCC)OC(CCC)=O)C)(C4=O)O
InChi:	InChI=1S/C28H40O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13-26(33)19(27)11-15(3)23(26)32/h11-12,16,18-19,22,24,29,33-34H,7-10,13-14H2,1-6H3/t16-,18+,19-,22-,24-,26-,27-,28-/m1/s1
Synonyms:	(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulene-9,9a-diyl dibutanoate
Definition date:	2020-11-11
Last modified:	2022-04-29
Release date:	2022-05-04
Identifier:	(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulene-9,9a-diyl dibutanoate

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

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