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R1H

R1H
Name:	tariquidar
Formula:	C38 H38 N4 O6
SMILES:	COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c5cnc6ccccc6c5)cc3)Cc2cc1OC
InChi:	InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
Synonyms:	~{N}-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-4,5-dimethoxy-phenyl]quinoline-3-carboxamide
Definition date:	2020-08-25
Last modified:	2021-03-13
Release date:	2020-10-14
Identifier:	~{N}-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-4,5-dimethoxy-phenyl]quinoline-3-carboxamide

4UR

4UR
Name:	3'2'-cGAMP
Formula:	C20 H24 N10 O13 P2
SMILES:	C45C(C(OP(OCC3C(C(C(n2c1N=C(N)NC(c1nc2)=O)O3)O)OP(OC4)(=O)O)(O)=O)C(O5)n6c7c(nc6)c(ncn7)N)O
InChi:	InChI=1S/C20H24N10O13P2/c21-14-8-15(24-3-23-14)29(4-25-8)19-13-10(31)6(40-19)1-38-44(34,35)42-12-7(2-39-45(36,37)43-13)41-18(11(12)32)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H3,22,27,28,33)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1
Synonyms:	2-amino-9-[(2S,5R,7R,8R,10R,12aR,14R,15R,15aS,16R)-7-(6-amino-9H-purin-9-yl)-2,10,15,16-tetrahydroxy-2,10-dioxidooctahydro-12H-5,8-methanofuro[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecin-14-yl]-1,9-dihydro-6H-purin-6-one
Definition date:	2015-06-01
Last modified:	2021-03-13
Release date:	2015-06-24
Identifier:	2-amino-9-[(2S,5R,7R,8R,10R,12aR,14R,15R,15aS,16R)-7-(6-amino-9H-purin-9-yl)-2,10,15,16-tetrahydroxy-2,10-dioxidooctahydro-12H-5,8-methanofuro[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecin-14-yl]-1,9-dihydro-6H-purin-6-one

O8G

O8G
Name:	1-(azidoacetyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidine
Formula:	C13 H14 N6 O2 S
SMILES:	[N-]=[N+]=NCC(=O)N3CCC(c1onc(n1)c2sccc2)CC3
InChi:	InChI=1S/C13H14N6O2S/c14-18-15-8-11(20)19-5-3-9(4-6-19)13-16-12(17-21-13)10-2-1-7-22-10/h1-2,7,9H,3-6,8H2
Synonyms:	2-azido-1-[4-(3-thiophen-2-yl-[1,2,4]oxadiazol-5-yl)-piperidin-1-yl]-ethanone
Definition date:	2010-08-05
Last modified:	2021-03-13
Identifier:	2-azido-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethanone

OCC

OCC
Name:	2ALPHA-(3-HYDROXYPROPOXY)-1ALPHA,25-DIHYDROXYVITAMIN D3
Formula:	C30 H50 O5
SMILES:	O(CCCO)C3C(O)C(C(=C/C=C1CCCC2(C)C(C(C)CCCC(O)(C)C)CCC12)CC3O)=C
InChi:	InChI=1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3/b22-11+,23-12-/t20-,24-,25+,26-,27-,28+,30-/m1/s1
Synonyms:	9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-(3-HYDROXYPROPOXY)-,(1A,2A,3B,5Z,7E)
Definition date:	2006-06-19
Last modified:	2021-03-13
Identifier:	(1R,2S,3R,5Z,7E,14beta,17alpha)-2-(3-hydroxypropoxy)-9,10-secocholesta-5,7,10-triene-1,3,25-triol

51H

51H
Name:	adenylyl-2"-tobramycin
Formula:	C28 H49 N10 O15 P
SMILES:	O=P(OC1C(N)C(O)C(CO)OC1OC2C(CC(N)C(C2O)OC3OC(C(CC3N)O)CN)N)(O)OCC4C(O)C(C(O4)n5cnc6c5ncnc6N)O
InChi:	InChI=1S/C28H49N10O15P/c29-3-12-11(40)2-10(32)27(49-12)51-21-8(30)1-9(31)22(20(21)44)52-28-23(15(33)17(41)13(4-39)50-28)53-54(45,46)47-5-14-18(42)19(43)26(48-14)38-7-37-16-24(34)35-6-36-25(16)38/h6-15,17-23,26-28,39-44H,1-5,29-33H2,(H,45,46)(H2,34,35,36)/t8-,9+,10+,11-,12+,13+,14+,15-,17+,18+,19+,20-,21+,22-,23+,26+,27+,28+/m0/s1
Synonyms:	(2S,3R,4S,5S,6R)-4-amino-2-{[(1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxytetrahydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl hydrogen (S)-phosphate (non-preferred name)
Definition date:	2015-07-09
Last modified:	2021-03-13
Release date:	2016-07-20
Identifier:	(2S,3R,4S,5S,6R)-4-amino-2-{[(1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxytetrahydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl hydrogen (S)-phosphate (non-preferred name)

OEW

OEW
Name:	~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclohexyl-1-[[(2~{S},3~{R})-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate
Formula:	C30 H43 N5 O7
SMILES:	CC(C)(C)OC(=O)NC1=CC=CN([CH](CC2CCCCC2)C(=O)N[CH](C[CH]3CC=NC3=O)[CH](O)C(=O)NC4CC4)C1=O
InChi:	InChI=1S/C30H43N5O7/c1-30(2,3)42-29(41)34-21-10-7-15-35(28(21)40)23(16-18-8-5-4-6-9-18)26(38)33-22(17-19-13-14-31-25(19)37)24(36)27(39)32-20-11-12-20/h7,10,14-15,18-20,22-24,36H,4-6,8-9,11-13,16-17H2,1-3H3,(H,32,39)(H,33,38)(H,34,41)/t19-,22-,23-,24+/m0/s1
Synonyms:	Tert-butyl (1-((S)-3-cyclohexyl-1-(((S)-4-(cyclopropylamino)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)butan-2-yl)amino)-1-oxopropan-2-yl)-2-oxo-1,2-dihydropyridin-3-yl)carbamate
Definition date:	2020-03-02
Last modified:	2021-03-13
Release date:	2020-03-18
Identifier:	~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclohexyl-1-[[(2~{S},3~{R})-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate

52G

52G
Name:	Zorbamycin
Formula:	C55 H85 N19 O21 S2
SMILES:	O=C(C(CNC(CC(=O)N)c1nc(c(c(N)n1)C)C(=O)NC(C(OC3C(OC2C(C(OC(N)=O)C(O)C(CO)O2)O)C(O)C(O)C(C)O3)c4ncnc4)C(=O)NC(CCO)C(O)C(C)C(=O)NC(C(C)(C)O)C(=O)NCCC5=NC(CS5)c6nc(cs6)C(=O)NCCC(=N)N)N)N
InChi:	InChI=1S/C55H85N19O21S2/c1-19-32(71-45(74-43(19)60)24(12-30(59)77)66-13-22(56)44(61)83)48(86)72-33(39(25-14-63-18-67-25)93-53-41(37(81)35(79)21(3)91-53)94-52-38(82)40(95-54(62)89)36(80)28(15-76)92-52)49(87)69-23(8-11-75)34(78)20(2)46(84)73-42(55(4,5)90)50(88)65-10-7-31-68-27(17-96-31)51-70-26(16-97-51)47(85)64-9-6-29(57)58/h14,16,18,20-24,27-28,33-42,52-53,66,75-76,78-82,90H,6-13,15,17,56H2,1-5H3,(H3,57,58)(H2,59,77)(H2,61,83)(H2,62,89)(H,63,67)(H,64,85)(H,65,88)(H,69,87)(H,72,86)(H,73,84)(H2,60,71,74)/t20-,21-,22-,23+,24-,27+,28+,33-,34-,35+,36+,37-,38-,39-,40-,41-,42+,52+,53-/m0/s1
Synonyms:	(2R,3S,4S,5R,6R)-2-{[(2R,3S,4S,5S,6S)-2-{[(1R,2S)-2-[({6-amino-2-[(1S)-3-amino-1-{[(2S)-2,3-diamino-3-oxopropyl]amino}-3-oxopropyl]-5-methylpyrimidin-4-yl}carbonyl)amino]-3-{[(3R,4S,5S)-6-{[(2S)-1-({2-[(4'R)-4-{[(3E)-3-amino-3-iminopropyl]carbamoyl}-4',5'-dihydro-2,4'-bi-1,3-thiazol-2'-yl]ethyl}amino)-3-hydroxy-3-methyl-1-oxobutan-2-yl]amino}-1,4-dihydroxy-5-methyl-6-oxohexan-3-yl]amino}-1-(1H-imidazol-4-yl)-3-oxopropyl]oxy}-4,5-dihydroxy-6-methyltetrahydro-2H-pyran-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl carbamate (non-preferred name)
Definition date:	2015-07-15
Last modified:	2021-03-13
Release date:	2015-07-22
Identifier:	(2R,3S,4S,5R,6R)-2-{[(2R,3S,4S,5S,6S)-2-{[(1R,2S)-2-[({6-amino-2-[(1S)-3-amino-1-{[(2S)-2,3-diamino-3-oxopropyl]amino}-3-oxopropyl]-5-methylpyrimidin-4-yl}carbonyl)amino]-3-{[(3R,4S,5S)-6-{[(2S)-1-({2-[(4'R)-4-{[(3E)-3-amino-3-iminopropyl]carbamoyl}-4',5'-dihydro-2,4'-bi-1,3-thiazol-2'-yl]ethyl}amino)-3-hydroxy-3-methyl-1-oxobutan-2-yl]amino}-1,4-dihydroxy-5-methyl-6-oxohexan-3-yl]amino}-1-(1H-imidazol-4-yl)-3-oxopropyl]oxy}-4,5-dihydroxy-6-methyltetrahydro-2H-pyran-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl carbamate (non-preferred name)

52H

52H
Name:	5'-O-{[(2R)-2-hydroxy-3,3-dimethylbutanoyl]sulfamoyl}adenosine
Formula:	C16 H24 N6 O8 S
SMILES:	O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(O)C(C)(C)C
InChi:	InChI=1S/C16H24N6O8S/c1-16(2,3)11(25)14(26)21-31(27,28)29-4-7-9(23)10(24)15(30-7)22-6-20-8-12(17)18-5-19-13(8)22/h5-7,9-11,15,23-25H,4H2,1-3H3,(H,21,26)(H2,17,18,19)/t7-,9-,10-,11+,15-/m1/s1
Synonyms:	5'-O-(3,3-Dimethyl-2-hydroxybutyrylsulfamoyl) adenosine
Definition date:	2008-03-31
Last modified:	2021-03-13
Identifier:	5'-O-{[(2R)-2-hydroxy-3,3-dimethylbutanoyl]sulfamoyl}adenosine

52J

52J
Name:	(2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylpropyl)phthalazin-2(1H)-yl]prop-2-en-1-one
Formula:	C28 H32 N6 O3
SMILES:	O=C(C=Cc1cc(cc(OC)c1OC)Cc2cnc(nc2N)N)N4N=Cc3ccccc3C4CC(C)C
InChi:	InChI=1S/C28H32N6O3/c1-17(2)11-23-22-8-6-5-7-20(22)16-32-34(23)25(35)10-9-19-12-18(14-24(36-3)26(19)37-4)13-21-15-31-28(30)33-27(21)29/h5-10,12,14-17,23H,11,13H2,1-4H3,(H4,29,30,31,33)/b10-9+/t23-/m0/s1
Synonyms:	(S,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)-1-(1-isobutylphthalazin-2(1H)-yl)prop-2-en-1-one
Definition date:	2012-04-17
Last modified:	2021-03-13
Release date:	2013-02-08
Identifier:	(2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylpropyl)phthalazin-2(1H)-yl]prop-2-en-1-one

OFF

OFF
Name:	2-DEOXY-3,4-BIS-O-[3-(4-HYDROXYPHENYL)PROPANOYL]-L-THREO-PENTARIC ACID
Formula:	C23 H20 O10
SMILES:	O=C(O)C(OC(=O)C=Cc1ccc(O)cc1)C(OC(=O)/C=C/c2ccc(O)cc2)CC(=O)O
InChi:	InChI=1S/C23H20O10/c24-16-7-1-14(2-8-16)5-11-20(28)32-18(13-19(26)27)22(23(30)31)33-21(29)12-6-15-3-9-17(25)10-4-15/h1-12,18,22,24-25H,13H2,(H,26,27)(H,30,31)/b11-5+,12-6+/t18-,22+/m0/s1
Synonyms:	2,3-BIS((E)-3-(4-HYDROXYPHENYL)ACRYLOYLOXY)PENTANEDIOIC ACID
Definition date:	2007-01-26
Last modified:	2021-03-13
Identifier:	2-deoxy-3,4-bis-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-L-threo-pentaric acid

535

535
Name:	ethyl 3-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carboxylate
Formula:	C9 H10 N2 O2 S
SMILES:	O=C(OCC)c1sc2nccn2c1C
InChi:	InChI=1S/C9H10N2O2S/c1-3-13-8(12)7-6(2)11-5-4-10-9(11)14-7/h4-5H,3H2,1-2H3
Synonyms:	ethyl 3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate
Definition date:	2009-09-28
Last modified:	2021-03-13
Identifier:	ethyl 3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate

53H

53H
Name:	5'-O-[(3-methyl-D-valyl)sulfamoyl]adenosine
Formula:	C16 H25 N7 O7 S
SMILES:	O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)C(C)(C)C
InChi:	InChI=1S/C16H25N7O7S/c1-16(2,3)11(17)14(26)22-31(27,28)29-4-7-9(24)10(25)15(30-7)23-6-21-8-12(18)19-5-20-13(8)23/h5-7,9-11,15,24-25H,4,17H2,1-3H3,(H,22,26)(H2,18,19,20)/t7-,9-,10-,11+,15-/m1/s1
Synonyms:	5'-O-(3,3-Dimethyl-2-aminobutyrylsulfamoyl) adenosine
Definition date:	2008-04-01
Last modified:	2021-03-13
Identifier:	5'-O-[(3-methyl-D-valyl)sulfamoyl]adenosine

OKA

OKA
Name:	OKADAIC ACID
Formula:	C44 H68 O13
SMILES:	O=C(O)C(O)(C)CC7OC1(OC(CC(=C1)C)C(/C=C/C6OC2(OC3C(O)C(=C)C(OC3CC2)C(O)CC(C5OC4(OCCCC4)CCC5C)C)CC6)C)C(O)CC7
InChi:	InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39-,41-,42+,43-,44-/m1/s1
Synonyms:	9,10-DEEPITHIO-9,10-DIDEHYDROACANTHIFOLICIN
Definition date:	2001-07-24
Last modified:	2021-03-13
Identifier:	(2R)-2-hydroxy-3-[(2S,5R,6R,8S)-5-hydroxy-8-{(1R,2E)-3-[(2R,4a'R,5R,6'S,8'R,8a'S)-8'-hydroxy-6'-{(1S,3S)-1-hydroxy-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undec-2-yl]butyl}-7'-methylideneoctahydro-3H,3'H-spiro[furan-2,2'-pyrano[3,2-b]pyran]-5-yl]-1-methylprop-2-en-1-yl}-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-methylpropanoic acid

R3N

R3N
Name:	(2R,5S)-2-[(1S,2R)-1-carboxy-2-hydroxy-propyl]-5-[(2R)-tetrahydrofuran-2-yl]-2,5-dihydrothiazole-4-carboxylic acid
Formula:	C12 H17 N O6 S
SMILES:	C[CH](O)[CH]([CH]1S[CH]([CH]2CCCO2)C(=N1)C(O)=O)C(O)=O
InChi:	InChI=1S/C12H17NO6S/c1-5(14)7(11(15)16)10-13-8(12(17)18)9(20-10)6-3-2-4-19-6/h5-7,9-10,14H,2-4H2,1H3,(H,15,16)(H,17,18)/t5-,6-,7-,9-,10-/m1/s1
Synonyms:	(2~{R},5~{S})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-5-[(2~{R})-oxolan-2-yl]-1,3-thiazolidine-4-carboxylic acid
Definition date:	2020-08-28
Last modified:	2021-03-13
Release date:	2021-02-24
Identifier:	(2~{R},5~{S})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-5-[(2~{R})-oxolan-2-yl]-2,5-dihydro-1,3-thiazole-4-carboxylic acid

8VX

8VX
Name:	(R)-2-(6-(5-chloro-2-methoxybenzyl)-3-(2,2-dimethylhydrazono)-7-oxo-1,4-diazepan-1-yl)-N-(3-(methylsulfonyl)phenyl)acetamide
Formula:	C24 H30 Cl N5 O5 S
SMILES:	COc1ccc(Cl)cc1C[CH]2CNC(CN(CC(=O)Nc3cccc(c3)[S](C)(=O)=O)C2=O)=NN(C)C
InChi:	InChI=1S/C24H30ClN5O5S/c1-29(2)28-22-14-30(15-23(31)27-19-6-5-7-20(12-19)36(4,33)34)24(32)17(13-26-22)10-16-11-18(25)8-9-21(16)35-3/h5-9,11-12,17H,10,13-15H2,1-4H3,(H,26,28)(H,27,31)/t17-/m1/s1
Synonyms:	2-[(3Z,6R)-6-[(5-chloranyl-2-methoxy-phenyl)methyl]-3-(dimethylhydrazinylidene)-7-oxidanylidene-1,4-diazepan-1-yl]-N-(3-methylsulfonylphenyl)ethanamide
Definition date:	2017-10-11
Last modified:	2021-03-13
Release date:	2017-12-06
Identifier:	2-[(3~{Z},6~{R})-6-[(5-chloranyl-2-methoxy-phenyl)methyl]-3-(dimethylhydrazinylidene)-7-oxidanylidene-1,4-diazepan-1-yl]-~{N}-(3-methylsulfonylphenyl)ethanamide

8W6

8W6
Name:	4-((R)-1-((R,Z)-6-(5-chloro-2-methoxybenzyl)-3-(ethoxyimino)-7-oxo-1,4-diazepane-1-carboxamido)propyl)benzoic acid
Formula:	C26 H31 Cl N4 O6
SMILES:	CCON=C1CN(C(=O)N[CH](CC)c2ccc(cc2)C(O)=O)C(=O)[CH](CN1)Cc3cc(Cl)ccc3OC
InChi:	InChI=1S/C26H31ClN4O6/c1-4-21(16-6-8-17(9-7-16)25(33)34)29-26(35)31-15-23(30-37-5-2)28-14-19(24(31)32)12-18-13-20(27)10-11-22(18)36-3/h6-11,13,19,21H,4-5,12,14-15H2,1-3H3,(H,28,30)(H,29,35)(H,33,34)/t19-,21-/m1/s1
Synonyms:	4-[(1R)-1-[[(3Z,6R)-6-[(5-chloranyl-2-methoxy-phenyl)methyl]-3-ethoxyimino-7-oxidanylidene-1,4-diazepan-1-yl]carbonylamino]propyl]benzoic acid
Definition date:	2017-10-12
Last modified:	2021-03-13
Release date:	2017-12-27
Identifier:	4-[(1~{R})-1-[[(3~{Z},6~{R})-6-[(5-chloranyl-2-methoxy-phenyl)methyl]-3-ethoxyimino-7-oxidanylidene-1,4-diazepan-1-yl]carbonylamino]propyl]benzoic acid

R5A

R5A
Name:	RUTHENIUM WIRE, 5 CARBON LINKER
Formula:	C45 H61 N7 O Ru
SMILES:	O(c1cccc(N(C)C)c1)CCCCCC4=C3C=CC2=CC=CN8C2=C3N(C=C4)[Ru]86%11(N7C(C5N6CCCC5)CCCC7)N9CCC=CC9C%10N%11CCCC%10
InChi:	InChI=1S/C25H27N3O.C10H18N2.C10H16N2.Ru/c1-28(2)21-10-6-11-22(18-21)29-17-5-3-4-8-19-14-16-27-25-23(19)13-12-20-9-7-15-26-24(20)25
Synonyms:	BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3-{[5-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,N~10~)PENTYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM
Definition date:	2006-02-21
Last modified:	2021-03-13
Identifier:	[(2R,2'S)-2,2'-bipiperidinato(2-)-kappa~2~N~1~,N~1'~][3-{[5-(1,10-dihydro-1,10-phenanthrolin-4-yl-kappa~2~N~1~,N~10~)pentyl]oxy}-N,N-dimethylanilinato(2-)][(6S)-6-[(2R)-piperidin-2-yl-kappaN]-1,2,3,6-tetrahydropyridinato(2-)-kappaN]ruthenium

R5W

R5W
Name:	3-(3-(but-3-yn-1-yl)-3H-diazirin-3-yl)-N-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)propanamide
Formula:	C15 H18 N6 O
SMILES:	Cc1nnc2n1cccc2NC(=O)CCC3(CCC#C)NN3
InChi:	InChI=1S/C15H18N6O/c1-3-4-8-15(19-20-15)9-7-13(22)16-12-6-5-10-21-11(2)17-18-14(12)21/h1,5-6,10,19-20H,4,7-9H2,2H3,(H,16,22)
Synonyms:	3-(3-but-3-ynyl-1,2-diaziridin-3-yl)-~{N}-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)propanamide
Definition date:	2020-09-02
Last modified:	2021-03-13
Release date:	2020-10-21
Identifier:	3-(3-but-3-ynyl-1,2-diaziridin-3-yl)-~{N}-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)propanamide

8YD

8YD
Name:	1-{4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl}propan-1-one
Formula:	C23 H22 Cl F N6 O
SMILES:	c4c5c(c(c2c(Cl)cc3c(N1CCN(C(CC)=O)CC1)ncnc3c2F)c(C)c4)cnn5
InChi:	InChI=1S/C23H22ClFN6O/c1-3-18(32)30-6-8-31(9-7-30)23-14-10-16(24)20(21(25)22(14)26-12-27-23)19-13(2)4-5-17-15(19)11-28-29-17/h4-5,10-12H,3,6-9H2,1-2H3,(H,28,29)
Synonyms:	KRAS(G12C) inhibitor, acrylamide form, bound form
Definition date:	2017-03-20
Last modified:	2021-03-13
Release date:	2017-06-28
Identifier:	1-{4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl}propan-1-one

90O

90O
Name:	(1R,2S,3R)-5-[(E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-oxidanyl-heptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-(3-oxidanylpropyl)cyclohex-4-ene-1,3-diol
Formula:	C29 H48 O4
SMILES:	C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(=CCC[C]12C)C=CC3=C[CH](O)[CH](CCCO)[CH](O)C3
InChi:	InChI=1S/C29H48O4/c1-20(8-5-15-28(2,3)33)24-13-14-25-22(9-6-16-29(24,25)4)12-11-21-18-26(31)23(10-7-17-30)27(32)19-21/h9,11-12,18,20,23-27,30-33H,5-8,10,13-17,19H2,1-4H3/b12-11+/t20-,23-,24-,25-,26-,27-,29-/m1/s1
Synonyms:	(1R,2S,3R)-5-[(E)-2-{(1R,3aS,7aR)-1-[(R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl}vinyl]-2-(3-hydroxypropyl)cyclohex-4-ene-1,3-diol
Definition date:	2017-11-22
Last modified:	2021-03-13
Release date:	2018-04-11
Identifier:	(1~{R},2~{S},3~{R})-5-[(~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-1,2,3,3~{a},6,7-hexahydroinden-4-yl]ethenyl]-2-(3-oxidanylpropyl)cyclohex-4-ene-1,3-diol

929

929
Name:	N-[(2S,3S,5R)-1-[(3,5-difluorophenyl)methoxy]-3-hydroxy-5-methyl-6-[[(2S)-3-methyl-1-oxo-1-(phenylmethylamino)butan-2-yl]amino]-6-oxo-hexan-2-yl]-5-(methyl-methylsulfonyl-amino)-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
Formula:	C44 H53 F2 N5 O8 S
SMILES:	O=S(=O)(N(c1cc(cc(c1)C(=O)NC(C(O)CC(C(=O)NC(C(=O)NCc2ccccc2)C(C)C)C)COCc3cc(F)cc(F)c3)C(=O)NC(c4ccccc4)C)C)C
InChi:	InChI=1S/C44H53F2N5O8S/c1-27(2)40(44(56)47-24-30-13-9-7-10-14-30)50-41(53)28(3)17-39(52)38(26-59-25-31-18-35(45)23-36(46)19-31)49-43(55)34-20-33(21-37(22-34)51(5)60(6,57)58)42(54)48-29(4)32-15-11-8-12-16-32/h7-16,18-23,27-29,38-40,52H,17,24-26H2,1-6H3,(H,47,56)(H,48,54)(H,49,55)(H,50,53)/t28-,29-,38+,39+,40+/m1/s1
Synonyms:	N-[4-(1-BENZYLCARBAMOYL-2-METHYL-PROPYLCARBAMOYL)-1-(3,5-DIFLUORO-BENZYLOXYMETHYL)-2-HYDROXY-PENTYL]-5-[Methyl(METHANESULFONYL)Amino]-N'-(1-PHENYL-ETHYL)-ISOPHTHALAMIDE
Definition date:	2008-09-30
Last modified:	2021-03-13
Identifier:	N-[(1S,2S,4R)-5-{[(1S)-1-(benzylcarbamoyl)-2-methylpropyl]amino}-1-{[(3,5-difluorobenzyl)oxy]methyl}-2-hydroxy-4-methyl-5-oxopentyl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (non-preferred name)

RAS

RAS
Name:	(1R)-N-(prop-2-en-1-yl)-2,3-dihydro-1H-inden-1-amine
Formula:	C12 H15 N
SMILES:	c1cccc2c1CCC2NC/C=C
InChi:	InChI=1S/C12H15N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h2-6,12-13H,1,7-9H2/t12-/m1/s1
Synonyms:	RASAGILINE, BOUND FORM
Definition date:	2004-01-15
Last modified:	2021-03-13
Identifier:	(1R)-N-(prop-2-en-1-yl)-2,3-dihydro-1H-inden-1-amine

RBP

RBP
Name:	(3R,4R)-4-(4-BROMOPHENYL)-3-(2-NAPHTHYLMETHOXY)PIPERIDINE
Formula:	C22 H22 Br N O
SMILES:	Brc1ccc(cc1)C4CCNCC4OCc3cc2ccccc2cc3
InChi:	InChI=1S/C22H22BrNO/c23-20-9-7-18(8-10-20)21-11-12-24-14-22(21)25-15-16-5-6-17-3-1-2-4-19(17)13-16/h1-10,13,21-22,24H,11-12,14-15H2/t21-,22+/m1/s1
Synonyms:	TRANS-(3R,4R)-2-NAPHTYL-METHOXY-4-(4-BROMOPHENYL)-PIPERIDINE
Definition date:	2003-06-25
Last modified:	2021-03-13
Identifier:	(3R,4R)-4-(4-bromophenyl)-3-(naphthalen-2-ylmethoxy)piperidine

RCG

RCG
Name:	(1R,2R,3S,3aR,8bS)-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-1,8b-bis(oxidanyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
Formula:	C29 H31 N O7
SMILES:	COc1ccc(cc1)[C]23Oc4cc(OC)cc(OC)c4[C]2(O)[CH](O)[CH]([CH]3c5ccccc5)C(=O)N(C)C
InChi:	InChI=1S/C29H31NO7/c1-30(2)27(32)23-24(17-9-7-6-8-10-17)29(18-11-13-19(34-3)14-12-18)28(33,26(23)31)25-21(36-5)15-20(35-4)16-22(25)37-29/h6-16,23-24,26,31,33H,1-5H3/t23-,24-,26-,28+,29+/m1/s1
Synonyms:	Rocaglamide
Definition date:	2017-08-24
Last modified:	2021-03-13
Release date:	2019-01-16
Identifier:	(1~{R},2~{R},3~{S},3~{a}~{R},8~{b}~{S})-6,8-dimethoxy-3~{a}-(4-methoxyphenyl)-~{N},~{N}-dimethyl-1,8~{b}-bis(oxidanyl)-3-phenyl-2,3-dihydro-1~{H}-cyclopenta[b][1]benzofuran-2-carboxamide

6FX

6FX
Name:	methyl 5-(4-oxidanylidene-5~{H}-furo[3,2-c]pyridin-2-yl)pyridine-3-carboxylate
Formula:	C14 H10 N2 O4
SMILES:	COC(=O)c1cncc(c1)c2oc3C=CNC(=O)c3c2
InChi:	InChI=1S/C14H10N2O4/c1-19-14(18)9-4-8(6-15-7-9)12-5-10-11(20-12)2-3-16-13(10)17/h2-7H,1H3,(H,16,17)
Synonyms:	methyl 5-(4-oxo-4,5-dihydrofuro[3,2-c]pyridin-2-yl)nicotinate
Definition date:	2016-05-11
Last modified:	2021-03-13
Release date:	2017-03-01
Identifier:	methyl 5-(4-oxidanylidene-5~{H}-furo[3,2-c]pyridin-2-yl)pyridine-3-carboxylate

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