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QDC

QDC
Name:	(R)-3-butyl-2-oxopentanedioic acid
Formula:	C9 H14 O5
SMILES:	CCCC[CH](CC(O)=O)C(=O)C(O)=O
InChi:	InChI=1S/C9H14O5/c1-2-3-4-6(5-7(10)11)8(12)9(13)14/h6H,2-5H2,1H3,(H,10,11)(H,13,14)/t6-/m1/s1
Synonyms:	(3~{R})-3-butyl-2-oxidanylidene-pentanedioic acid
Definition date:	2022-10-25
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	(3~{R})-3-butyl-2-oxidanylidene-pentanedioic acid

QDX

QDX
Name:	(2P)-4-({6-[({[(3aS,4R,7R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,9,10-tetrahydro-3H,8H-pyrrolo[1,2-c]purin-4-yl]methoxy}carbonyl)amino]hexyl}carbamoyl)-2-{[4aP,9(9a)P]-6-hydroxy-3-oxo-3H-xanthen-9-yl}benzoic acid
Formula:	C37 H40 N8 O10
SMILES:	NC=1NC2C(N=C(N)N3CCC(O)(O)C23N=1)COC(=O)NCCCCCCNC(=O)c1cc(C=2c3ccc(O)cc3OC3=CC(=O)C=CC=23)c(cc1)C(=O)O
InChi:	InChI=1S/C37H40N8O10/c38-33-43-30-26(42-34(39)45-14-11-36(52,53)37(30,45)44-33)18-54-35(51)41-13-4-2-1-3-12-40-31(48)19-5-8-22(32(49)50)25(15-19)29-23-9-6-20(46)16-27(23)55-28-17-21(47)7-10-24(28)29/h5-10,15-17,26,30,46,52-53H,1-4,11-14,18H2,(H2,39,42)(H,40,48)(H,41,51)(H,49,50)(H3,38,43,44)/t26-,30-,37-/m0/s1
Definition date:	2022-06-07
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	(2P)-4-({6-[({[(3aS,4R,7R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,9,10-tetrahydro-3H,8H-pyrrolo[1,2-c]purin-4-yl]methoxy}carbonyl)amino]hexyl}carbamoyl)-2-{[4aP,9(9a)P]-6-hydroxy-3-oxo-3H-xanthen-9-yl}benzoic acid

QIE

QIE
Name:	N-(6-bromopyridin-2-yl)-1-[(3-cyanophenyl)acetyl]-L-prolinamide
Formula:	C19 H17 Br N4 O2
SMILES:	O=C(Nc1cccc(Br)n1)C1CCCN1C(=O)Cc1cccc(C#N)c1
InChi:	InChI=1S/C19H17BrN4O2/c20-16-7-2-8-17(22-16)23-19(26)15-6-3-9-24(15)18(25)11-13-4-1-5-14(10-13)12-21/h1-2,4-5,7-8,10,15H,3,6,9,11H2,(H,22,23,26)/t15-/m0/s1
Definition date:	2022-06-10
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	N-(6-bromopyridin-2-yl)-1-[(3-cyanophenyl)acetyl]-L-prolinamide

R7X

R7X
Name:	1-[(3-acetylphenyl)acetyl]-N-(6-bromopyridin-2-yl)-L-prolinamide
Formula:	C20 H20 Br N3 O3
SMILES:	O=C(Nc1cccc(Br)n1)C1CCCN1C(=O)Cc1cccc(c1)C(C)=O
InChi:	InChI=1S/C20H20BrN3O3/c1-13(25)15-6-2-5-14(11-15)12-19(26)24-10-4-7-16(24)20(27)23-18-9-3-8-17(21)22-18/h2-3,5-6,8-9,11,16H,4,7,10,12H2,1H3,(H,22,23,27)/t16-/m0/s1
Definition date:	2022-06-22
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	1-[(3-acetylphenyl)acetyl]-N-(6-bromopyridin-2-yl)-L-prolinamide

RQM

RQM
Name:	Fe(3)-Ni(1)-S(4) cluster
Formula:	Fe4 Ni S4
SMILES:	[Fe]S[Fe].S1[Fe]S[Ni]S[Fe]1
InChi:	InChI=1S/4Fe.Ni.4S
Definition date:	2020-02-21
Last modified:	2022-10-28
Release date:	2022-11-02

S7X

S7X
Name:	1-{2-[(2S)-2-{[(3-chloro-2-fluorophenyl)methyl]carbamoyl}pyrrolidin-1-yl]-2-oxoethyl}-1H-indazole-3-carboxamide
Formula:	C22 H21 Cl F N5 O3
SMILES:	Clc1cccc(CNC(=O)C2CCCN2C(=O)Cn2nc(c3ccccc32)C(N)=O)c1F
InChi:	InChI=1S/C22H21ClFN5O3/c23-15-7-3-5-13(19(15)24)11-26-22(32)17-9-4-10-28(17)18(30)12-29-16-8-2-1-6-14(16)20(27-29)21(25)31/h1-3,5-8,17H,4,9-12H2,(H2,25,31)(H,26,32)/t17-/m0/s1
Definition date:	2022-06-24
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	1-{2-[(2S)-2-{[(3-chloro-2-fluorophenyl)methyl]carbamoyl}pyrrolidin-1-yl]-2-oxoethyl}-1H-indazole-3-carboxamide

8OC

8OC
Name:	(3R,4R)-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(4-methylsulfonylphenyl)-4-oxidanyl-pyrrolidin-2-one
Formula:	C26 H26 F N O5 S
SMILES:	COc1ccc(CN2C[CH](O)[C](Cc3ccc(F)cc3)(C2=O)c4ccc(cc4)[S](C)(=O)=O)cc1
InChi:	InChI=1S/C26H26FNO5S/c1-33-22-11-5-19(6-12-22)16-28-17-24(29)26(25(28)30,15-18-3-9-21(27)10-4-18)20-7-13-23(14-8-20)34(2,31)32/h3-14,24,29H,15-17H2,1-2H3/t24-,26+/m0/s1
Definition date:	2021-12-22
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	(3~{R})-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(4-methylsulfonylphenyl)-4-oxidanyl-pyrrolidin-2-one

T0U

T0U
Name:	4,4'-methylenediphenol
Formula:	C13 H12 O2
SMILES:	Oc1ccc(Cc2ccc(O)cc2)cc1
InChi:	InChI=1S/C13H12O2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8,14-15H,9H2
Synonyms:	Bisphenol F
Definition date:	2022-07-14
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	4,4'-methylenediphenol

T1I

T1I
Name:	(1P)-[1,1'-biphenyl]-3,3'-diol
Formula:	C12 H10 O2
SMILES:	Oc1cc(ccc1)c1cc(O)ccc1
InChi:	InChI=1S/C12H10O2/c13-11-5-1-3-9(7-11)10-4-2-6-12(14)8-10/h1-8,13-14H
Synonyms:	3,3'-Biphenol
Definition date:	2022-07-14
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	(1P)-[1,1'-biphenyl]-3,3'-diol

8HA

8HA
Name:	4-(4-bromanyl-2-oxidanylidene-3~{H}-benzimidazol-1-yl)-~{N}-(3-methoxy-4-methyl-phenyl)piperidine-1-carboxamide
Formula:	C21 H23 Br N4 O3
SMILES:	COc1cc(NC(=O)N2CCC(CC2)N3C(=O)Nc4c(Br)cccc34)ccc1C
InChi:	InChI=1S/C21H23BrN4O3/c1-13-6-7-14(12-18(13)29-2)23-20(27)25-10-8-15(9-11-25)26-17-5-3-4-16(22)19(17)24-21(26)28/h3-7,12,15H,8-11H2,1-2H3,(H,23,27)(H,24,28)
Definition date:	2021-10-14
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	4-(4-bromanyl-2-oxidanylidene-3~{H}-benzimidazol-1-yl)-~{N}-(3-methoxy-4-methyl-phenyl)piperidine-1-carboxamide

8I5

8I5
Name:	3N methyl nemycin B
Formula:	C24 H48 N6 O13
SMILES:	CN[CH]1C[CH](N)[CH](O)[CH](O[CH]2O[CH](CO)[CH](O[CH]3O[CH](CN)[CH](O)[CH](O)[CH]3N)[CH]2O)[CH]1O[CH]4O[CH](CN)[CH](O)[CH](O)[CH]4N
InChi:	InChI=1S/C24H48N6O13/c1-30-7-2-6(27)13(32)21(19(7)41-22-11(28)16(35)14(33)8(3-25)38-22)43-24-18(37)20(10(5-31)40-24)42-23-12(29)17(36)15(34)9(4-26)39-23/h6-24,30-37H,2-5,25-29H2,1H3/t6-,7+,8-,9+,10+,11+,12+,13+,14-,15-,16-,17-,18-,19-,20+,21-,22-,23-,24+/m1/s1
Definition date:	2021-10-19
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	(2~{R},3~{S},4~{R},5~{S},6~{R})-2-(aminomethyl)-6-[(1~{R},2~{R},3~{S},4~{R},6~{S})-2-[(2~{S},3~{R},4~{R},5~{S})-4-[(2~{R},3~{S},4~{R},5~{S},6~{S})-6-(aminomethyl)-3-azanyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-5-(hydroxymethyl)-3-oxidanyl-oxolan-2-yl]oxy-4-azanyl-6-(methylamino)-3-oxidanyl-cyclohexyl]oxy-5-azanyl-oxane-3,4-diol

8I8

8I8
Name:	[[(2~{R},3~{S})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{R})-4-[[(3~{S})-3-[2-[(1~{S})-1-[[(1~{S},2~{R},3~{R},4~{S},5~{R})-5-azanyl-3-[(4~{S},5~{R})-4-[(2~{S},3~{R},4~{R},5~{S},6~{E})-3-azanyl-6-(azanylmethylidene)-4,5-bis(oxidanyl)oxan-2-yl]oxy-5-(hydroxymethyl)-3-oxidanyl-oxolan-2-yl]oxy-2-[(2~{S},3~{R},4~{R},5~{S})-3-azanyl-6-(iminomethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-cyclohexyl]amino]-1-oxidanyl-ethyl]sulfanylethylamino]-3-oxidanyl-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate
Formula:	C46 H82 N13 O30 P3 S
SMILES:	CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCC[CH](O)NCCS[C](C)(O)N[CH]4C[CH](N)[CH](O)[CH](O[CH]5O[CH](CO)[CH](O[CH]6OC(=CN)[CH](O)[CH](O)[CH]6N)[CH]5O)[CH]4O[CH]7O[CH](C=N)[CH](O)[CH](O)[CH]7N
InChi:	InChI=1S/C46H82N13O30P3S/c1-45(2,13-80-92(77,78)89-91(75,76)79-12-21-35(88-90(72,73)74)31(67)41(81-21)59-15-57-25-38(52)55-14-56-39(25)59)37(69)40(70)54-5-4-22(61)53-6-7-93-46(3,71)58-17-8-16(49)26(62)36(33(17)85-42-23(50)29(65)27(63)18(9-47)82-42)87-44-32(68)34(20(11-60)84-44)86-43-24(51)30(66)28(64)19(10-48)83-43/h9-10,14-18,20-24,26-37,41-44,47,53,58,60-69,71H,4-8,11-13,48-51H2,1-3H3,(H,54,70)(H,75,76)(H,77,78)(H2,52,55,56)(H2,72,73,74)/b19-10+,47-9+/t16-,17+,18-,20-,21-,22+,23-,24-,26+,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37+,41-,42-,43-,44+,46+/m1/s1
Definition date:	2021-10-19
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	[[(2~{R},3~{S})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{R})-4-[[(3~{S})-3-[2-[(1~{S})-1-[[(1~{S},2~{R},3~{R},4~{S},5~{R})-5-azanyl-3-[(4~{S},5~{R})-4-[(2~{S},3~{R},4~{R},5~{S},6~{E})-3-azanyl-6-(azanylmethylidene)-4,5-bis(oxidanyl)oxan-2-yl]oxy-5-(hydroxymethyl)-3-oxidanyl-oxolan-2-yl]oxy-2-[(2~{S},3~{R},4~{R},5~{S})-3-azanyl-6-(iminomethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-cyclohexyl]amino]-1-oxidanyl-ethyl]sulfanylethylamino]-3-oxidanyl-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate

8LT

8LT
Name:	(3~{R},4~{R})-1-[(4-methoxyphenyl)methyl]-3-(3-methylbutyl)-3-[4-methylsulfonyl-2-[(2~{S})-1-oxidanylpropan-2-yl]oxy-phenyl]-4-oxidanyl-pyrrolidin-2-one
Formula:	C27 H37 N O7 S
SMILES:	COc1ccc(CN2C[CH](O)[C](CCC(C)C)(C2=O)c3ccc(cc3O[CH](C)CO)[S](C)(=O)=O)cc1
InChi:	InChI=1S/C27H37NO7S/c1-18(2)12-13-27(23-11-10-22(36(5,32)33)14-24(23)35-19(3)17-29)25(30)16-28(26(27)31)15-20-6-8-21(34-4)9-7-20/h6-11,14,18-19,25,29-30H,12-13,15-17H2,1-5H3/t19-,25-,27+/m0/s1
Definition date:	2021-12-21
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	(3~{R},4~{R})-1-[(4-methoxyphenyl)methyl]-3-(3-methylbutyl)-3-[4-methylsulfonyl-2-[(2~{S})-1-oxidanylpropan-2-yl]oxy-phenyl]-4-oxidanyl-pyrrolidin-2-one

98O

98O
Name:	(2S,4S)-N-((3R,5R)-5-((2-chloro-4-((4-(morpholinomethyl)phenyl)ethynyl)benzamido)methyl)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl)-4-fluoropyrrolidine-2-carboxamide
Formula:	C34 H39 Cl F N5 O4
SMILES:	F[CH]1CN[CH](C1)C(=O)N[CH]2C[CH](CNC(=O)c3ccc(cc3Cl)C#Cc4ccc(CN5CCOCC5)cc4)N(C2)C(=O)C6CC6
InChi:	InChI=1S/C34H39ClFN5O4/c35-30-15-23(4-1-22-2-5-24(6-3-22)20-40-11-13-45-14-12-40)7-10-29(30)32(42)38-19-28-17-27(21-41(28)34(44)25-8-9-25)39-33(43)31-16-26(36)18-37-31/h2-3,5-7,10,15,25-28,31,37H,8-9,11-14,16-21H2,(H,38,42)(H,39,43)/t26-,27+,28+,31-/m0/s1
Synonyms:	(2S,4S)-N-[(3R,5R)-5-[[[2-chloranyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]carbonylamino]methyl]-1-cyclopropylcarbonyl-pyrrolidin-3-yl]-4-fluoranyl-pyrrolidine-2-carboxamide
Definition date:	2021-11-11
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	(2~{S},4~{S})-~{N}-[(3~{R},5~{R})-5-[[[2-chloranyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]carbonylamino]methyl]-1-cyclopropylcarbonyl-pyrrolidin-3-yl]-4-fluoranyl-pyrrolidine-2-carboxamide

99I

99I
Name:	(2S,4S)-N-((3R,5R)-1-(cyclopropanecarbonyl)-5-((3-fluoro-4-((4-(morpholinomethyl)phenyl)ethynyl)benzamido)methyl)pyrrolidin-3-yl)-4-fluoropyrrolidine-2-carboxamide
Formula:	C34 H39 F2 N5 O4
SMILES:	F[CH]1CN[CH](C1)C(=O)N[CH]2C[CH](CNC(=O)c3ccc(C#Cc4ccc(CN5CCOCC5)cc4)c(F)c3)N(C2)C(=O)C6CC6
InChi:	InChI=1S/C34H39F2N5O4/c35-27-16-31(37-18-27)33(43)39-28-17-29(41(21-28)34(44)25-8-9-25)19-38-32(42)26-10-7-24(30(36)15-26)6-5-22-1-3-23(4-2-22)20-40-11-13-45-14-12-40/h1-4,7,10,15,25,27-29,31,37H,8-9,11-14,16-21H2,(H,38,42)(H,39,43)/t27-,28+,29+,31-/m0/s1
Synonyms:	(2S,4S)-N-[(3R,5R)-1-cyclopropylcarbonyl-5-[[[3-fluoranyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]carbonylamino]methyl]pyrrolidin-3-yl]-4-fluoranyl-pyrrolidine-2-carboxamide
Definition date:	2021-11-11
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	(2~{S},4~{S})-~{N}-[(3~{R},5~{R})-1-cyclopropylcarbonyl-5-[[[3-fluoranyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]carbonylamino]methyl]pyrrolidin-3-yl]-4-fluoranyl-pyrrolidine-2-carboxamide

9A1

9A1
Name:	(4S)-N-((3R,5R)-1-(cyclopropanecarbonyl)-5-((5-(phenylethynyl)thiophene-2-carboxamido)methyl)pyrrolidin-3-yl)-4-fluoropyrrolidine-2-carboxamide
Formula:	C27 H29 F N4 O3 S
SMILES:	F[CH]1CN[CH](C1)C(=O)N[CH]2C[CH](CNC(=O)c3sc(cc3)C#Cc4ccccc4)N(C2)C(=O)C5CC5
InChi:	InChI=1S/C27H29FN4O3S/c28-19-12-23(29-14-19)25(33)31-20-13-21(32(16-20)27(35)18-7-8-18)15-30-26(34)24-11-10-22(36-24)9-6-17-4-2-1-3-5-17/h1-5,10-11,18-21,23,29H,7-8,12-16H2,(H,30,34)(H,31,33)/t19-,20+,21+,23-/m0/s1
Synonyms:	(2S,4S)-N-[(3R,5R)-1-cyclopropylcarbonyl-5-[[[5-(2-phenylethynyl)thiophen-2-yl]carbonylamino]methyl]pyrrolidin-3-yl]-4-fluoranyl-pyrrolidine-2-carboxamide
Definition date:	2021-11-11
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	(2~{S},4~{S})-~{N}-[(3~{R},5~{R})-1-cyclopropylcarbonyl-5-[[[5-(2-phenylethynyl)thiophen-2-yl]carbonylamino]methyl]pyrrolidin-3-yl]-4-fluoranyl-pyrrolidine-2-carboxamide

9B9

9B9
Name:	(2S,4S)-N-((3R,5R)-1-(cyclopropanecarbonyl)-5-((4-(((1R,2R)-2-(methoxymethyl)cyclopropyl)buta-1,3-diyn-1-yl)benzamido)methyl)pyrrolidin-3-yl)-4-fluoropyrrolidine-2-carboxamide
Formula:	C30 H35 F N4 O4
SMILES:	COC[CH]1C[CH]1C#CC#Cc2ccc(cc2)C(=O)NC[CH]3C[CH](CN3C(=O)C4CC4)NC(=O)[CH]5C[CH](F)CN5
InChi:	InChI=1S/C30H35FN4O4/c1-39-18-23-12-22(23)5-3-2-4-19-6-8-20(9-7-19)28(36)33-16-26-14-25(17-35(26)30(38)21-10-11-21)34-29(37)27-13-24(31)15-32-27/h6-9,21-27,32H,10-18H2,1H3,(H,33,36)(H,34,37)/t22-,23+,24+,25-,26-,27+/m1/s1
Synonyms:	(2S,4S)-N-[(3R,5R)-1-cyclopropylcarbonyl-5-[[[4-[4-[(1R,2R)-2-(methoxymethyl)cyclopropyl]buta-1,3-diynyl]phenyl]carbonylamino]methyl]pyrrolidin-3-yl]-4-fluoranyl-pyrrolidine-2-carboxamide
Definition date:	2021-11-11
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	(2~{S},4~{S})-~{N}-[(3~{R},5~{R})-1-cyclopropylcarbonyl-5-[[[4-[4-[(1~{R},2~{R})-2-(methoxymethyl)cyclopropyl]buta-1,3-diynyl]phenyl]carbonylamino]methyl]pyrrolidin-3-yl]-4-fluoranyl-pyrrolidine-2-carboxamide

9DO

9DO
Name:	(2S,4S)-N-[(3R,5R)-1-cyclopropylcarbonyl-5-[[[4-[2-[4-[(1S)-2-methoxy-1-oxidanyl-ethyl]phenyl]ethynyl]phenyl]carbonylamino]methyl]pyrrolidin-3-yl]-4-fluoranyl-pyrrolidine-2-carboxamide
Formula:	C32 H37 F N4 O5
SMILES:	COC[CH](O)c1ccc(cc1)C#Cc2ccc(cc2)C(=O)NC[CH]3C[CH](CN3C(=O)C4CC4)NC(=O)[CH]5C[CH](F)CN5
InChi:	InChI=1S/C32H37FN4O5/c1-42-19-29(38)22-8-4-20(5-9-22)2-3-21-6-10-23(11-7-21)30(39)35-17-27-15-26(18-37(27)32(41)24-12-13-24)36-31(40)28-14-25(33)16-34-28/h4-11,24-29,34,38H,12-19H2,1H3,(H,35,39)(H,36,40)/t25-,26+,27+,28-,29+/m0/s1
Synonyms:	(2S,4S)-N-((3R,5R)-1-(cyclopropanecarbonyl)-5-((4-((4-((S)-1-hydroxy-2-methoxyethyl)phenyl)ethynyl)benzamido)methyl)pyrrolidin-3-yl)-4-fluoropyrrolidine-2-carboxamide
Definition date:	2021-11-11
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	(2~{S},4~{S})-~{N}-[(3~{R},5~{R})-1-cyclopropylcarbonyl-5-[[[4-[2-[4-[(1~{S})-2-methoxy-1-oxidanyl-ethyl]phenyl]ethynyl]phenyl]carbonylamino]methyl]pyrrolidin-3-yl]-4-fluoranyl-pyrrolidine-2-carboxamide

ELO

ELO
Name:	Elaiophylin
Formula:	C54 H88 O18
SMILES:	CC[CH]1[CH](C)O[C](O)(C[CH]1O[CH]2C[CH](O)[CH](O)[CH](C)O2)[CH](C)[CH](O)[CH](C)[CH]3OC(=O)C=CC=C[CH](C)[CH](OC(=O)C=CC=C[CH]3C)[CH](C)[CH](O)[CH](C)[C]4(O)C[CH](O[CH]5C[CH](O)[CH](O)[CH](C)O5)[CH](CC)[CH](C)O4
InChi:	InChI=1S/C54H88O18/c1-13-37-33(9)71-53(63,25-41(37)67-45-23-39(55)49(61)35(11)65-45)31(7)47(59)29(5)51-27(3)19-15-17-22-44(58)70-52(28(4)20-16-18-21-43(57)69-51)30(6)48(60)32(8)54(64)26-42(38(14-2)34(10)72-54)68-46-24-40(56)50(62)36(12)66-46/h15-22,27-42,45-52,55-56,59-64H,13-14,23-26H2,1-12H3/b19-15+,20-16+,21-18+,22-17+/t27-,28-,29-,30-,31-,32-,33+,34+,35-,36-,37+,38+,39-,40-,41+,42+,45-,46-,47+,48+,49+,50+,51-,52-,53+,54+/m0/s1
Synonyms:	(3~{E},5~{E},7~{S},8~{S},11~{E},13~{E},15~{S},16~{S})-8,16-bis[(2~{S},3~{R},4~{S})-4-[(2~{R},4~{R},5~{R},6~{R})-5-ethyl-6-methyl-4-[(2~{R},4~{S},5~{S},6~{S})-6-methyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-oxidanyl-oxan-2-yl]-3-oxidanyl-pentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
Definition date:	2021-01-26
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	(3~{E},5~{E},7~{S},8~{S},11~{E},13~{E},15~{S},16~{S})-8,16-bis[(2~{S},3~{R},4~{S})-4-[(2~{R},4~{R},5~{R},6~{R})-5-ethyl-6-methyl-4-[(2~{R},4~{S},5~{S},6~{S})-6-methyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-oxidanyl-oxan-2-yl]-3-oxidanyl-pentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione

IGD

IGD
Name:	~{N}-[4-[2,5-bis(fluoranyl)phenyl]-4-(4-chlorophenyl)sulfonyl-cyclohexyl]-1,1,1-tris(fluoranyl)methanesulfonamide
Formula:	C19 H17 Cl F5 N O4 S2
SMILES:	Fc1ccc(F)c(c1)[C]2(CC[CH](CC2)N[S](=O)(=O)C(F)(F)F)[S](=O)(=O)c3ccc(Cl)cc3
InChi:	InChI=1S/C19H17ClF5NO4S2/c20-12-1-4-15(5-2-12)31(27,28)18(16-11-13(21)3-6-17(16)22)9-7-14(8-10-18)26-32(29,30)19(23,24)25/h1-6,11,14,26H,7-10H2/t14-,18+
Definition date:	2022-06-29
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	~{N}-[4-[2,5-bis(fluoranyl)phenyl]-4-(4-chlorophenyl)sulfonyl-cyclohexyl]-1,1,1-tris(fluoranyl)methanesulfonamide

3UZ

3UZ
Name:	(2S)-2-(4-chlorophenyl)-N-{2-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]ethyl}-2-(prop-2-yn-1-yloxy)ethanamide
Formula:	C23 H22 Cl N O4
SMILES:	Clc1ccc(cc1)C(OCC#C)C(=O)NCCc2ccc(OCC#C)c(OC)c2
InChi:	InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26)/t22-/m0/s1
Synonyms:	Mandipropamid
Definition date:	2014-11-07
Last modified:	2022-10-27
Release date:	2015-02-11
Identifier:	(2S)-2-(4-chlorophenyl)-N-{2-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]ethyl}-2-(prop-2-yn-1-yloxy)ethanamide

AD5

AD5
Name:	N~6~-cyclohexyl-N~2~-(4-morpholin-4-ylphenyl)-9H-purine-2,6-diamine
Formula:	C21 H27 N7 O
SMILES:	n2c1ncnc1c(nc2Nc4ccc(N3CCOCC3)cc4)NC5CCCCC5
InChi:	InChI=1S/C21H27N7O/c1-2-4-15(5-3-1)24-20-18-19(23-14-22-18)26-21(27-20)25-16-6-8-17(9-7-16)28-10-12-29-13-11-28/h6-9,14-15H,1-5,10-13H2,(H3,22,23,24,25,26,27)
Synonyms:	Reversine
Definition date:	2007-11-15
Last modified:	2022-10-26
Identifier:	N~6~-cyclohexyl-N~2~-(4-morpholin-4-ylphenyl)-9H-purine-2,6-diamine

EV1

EV1
Name:	1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXYISOQUINOLINE
Formula:	C20 H21 N O4
SMILES:	O(c1ccc(cc1OC)Cc3nccc2cc(OC)c(OC)cc23)C
InChi:	InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3
Synonyms:	Papaverine
Definition date:	2009-04-02
Last modified:	2022-10-26
Identifier:	1-(3,4-dimethoxybenzyl)-6,7-dimethoxyisoquinoline

NG0

NG0
Name:	N-[(2S)-2-{[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl}-3-phenylpropanoyl]glycine
Formula:	C25 H32 N2 O4
SMILES:	O=C(O)CNC(=O)C(Cc1ccccc1)CN1CCC(C)(C(C)C1)c1cccc(O)c1
InChi:	InChI=1S/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30)/t18-,20-,25+/m0/s1
Synonyms:	Alvimopan
Definition date:	2022-04-04
Last modified:	2022-10-25
Release date:	2022-06-29
Identifier:	N-[(2S)-2-{[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl}-3-phenylpropanoyl]glycine

6N9

6N9
Name:	N-{2,4-difluoro-3-[5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl}propane-1-sulfonamide
Formula:	C24 H21 F2 N3 O4 S
SMILES:	CCCS(=O)(=O)Nc1ccc(F)c(c1F)C(=O)c1c[NH]c2ncc(cc21)c1ccc(OC)cc1
InChi:	InChI=1S/C24H21F2N3O4S/c1-3-10-34(31,32)29-20-9-8-19(25)21(22(20)26)23(30)18-13-28-24-17(18)11-15(12-27-24)14-4-6-16(33-2)7-5-14/h4-9,11-13,29H,3,10H2,1-2H3,(H,27,28)
Definition date:	2016-05-10
Last modified:	2022-10-25
Release date:	2016-09-14
Identifier:	N-{2,4-difluoro-3-[5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl}propane-1-sulfonamide

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