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8GD

8GD
Name:	2'-deoxy-8-oxoguanosine 5'-(trihydrogen diphosphate)
Formula:	C10 H15 N5 O11 P2
SMILES:	NC1=NC2=C(NC(=O)N2[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(O)=O)O3)C(=O)N1
InChi:	InChI=1S/C10H15N5O11P2/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(25-5)2-24-28(22,23)26-27(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H,22,23)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5+/m0/s1
Synonyms:	8-oxo-7,8-dihydro-2'-deoxy-guanosine-5'-diphosphate
Definition date:	2010-01-09
Last modified:	2021-03-13
Identifier:	[(2R,3S,5R)-5-(2-azanyl-6,8-dioxo-1,7-dihydropurin-9-yl)-3-hydroxy-oxolan-2-yl]methyl phosphono hydrogen phosphate

LIB

LIB
Name:	3-(2-CHLOROPHENYL)-1-(2-{[(1S)-2-HYDROXY-1,2-DIMETHYLPROPYL]AMINO}PYRIMIDIN-4-YL)-1-(4-METHOXYPHENYL)UREA
Formula:	C23 H26 Cl N5 O3
SMILES:	Clc1ccccc1NC(=O)N(c2nc(ncc2)NC(C(O)(C)C)C)c3ccc(OC)cc3
InChi:	InChI=1S/C23H26ClN5O3/c1-15(23(2,3)31)26-21-25-14-13-20(28-21)29(16-9-11-17(32-4)12-10-16)22(30)27-19-8-6-5-7-18(19)24/h5-15,31H,1-4H3,(H,27,30)(H,25,26,28)/t15-/m0/s1
Synonyms:	3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE
Definition date:	2006-03-28
Last modified:	2021-03-13
Identifier:	3-(2-chlorophenyl)-1-(2-{[(1S)-2-hydroxy-1,2-dimethylpropyl]amino}pyrimidin-4-yl)-1-(4-methoxyphenyl)urea

LID

LID
Name:	8-(2-CHLOROPHENYLAMINO)-2-(2,6-DIFLUOROPHENYLAMINO)-9-ETHYL-9H-PURINE-1,7-DIIUM
Formula:	C19 H15 Cl F2 N6
SMILES:	Fc1cccc(F)c1Nc2ncc3nc(n(c3n2)CC)Nc4ccccc4Cl
InChi:	InChI=1S/C19H15ClF2N6/c1-2-28-17-15(25-19(28)24-14-9-4-3-6-11(14)20)10-23-18(27-17)26-16-12(21)7-5-8-13(16)22/h3-10H,2H2,1H3,(H,24,25)(H,23,26,27)
Synonyms:	3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE
Definition date:	2006-05-01
Last modified:	2021-03-13
Identifier:	N~8~-(2-chlorophenyl)-N~2~-(2,6-difluorophenyl)-9-ethyl-9H-purine-2,8-diamine

8ID

8ID
Name:	NICOTINAMIDE-8-IODO-ADENINE-DINUCLEOTIDE
Formula:	C21 H27 I N7 O14 P2
SMILES:	NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4c(I)nc5c(N)ncnc45)[CH](O)[CH]2O
InChi:	InChI=1S/C21H26IN7O14P2/c22-21-27-11-16(23)25-7-26-18(11)29(21)20-15(33)13(31)10(42-20)6-40-45(37,38)43-44(35,36)39-5-9-12(30)14(32)19(41-9)28-3-1-2-8(4-28)17(24)34/h1-4,7,9-10,12-15,19-20,30-33H,5-6H2,(H5-,23,24,25,26,34,35,36,37,38)/p+1/t9-,10-,12-,13-,14-,15-,19-,20-/m1/s1
Synonyms:	3-(AMINOCARBONYL)-1-[(2R,3R,4S,5R)-5-({[(R)-{[(S)-{[(2R,3S,4R,5R)-5-(6-AMINO-8-IODO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHOXY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]OXY}METHYL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]PYRIDINIUM
Definition date:	2006-06-20
Last modified:	2021-03-13
Identifier:	[(2R,3S,4R,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(6-amino-8-iodo-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate

M07

M07
Name:	(5R,7R,8S,9S,10R)-7-(HYDROXYMETHYL)-3-(4-METHOXYPHENYL)-1,6-DIOXA-2-AZASPIRO[4.5]DEC-2-ENE-8,9,10-TRIOL
Formula:	C15 H19 N O7
SMILES:	N=2OC1(OC(C(O)C(O)C1O)CO)CC=2c3ccc(OC)cc3
InChi:	InChI=1S/C15H19NO7/c1-21-9-4-2-8(3-5-9)10-6-15(23-16-10)14(20)13(19)12(18)11(7-17)22-15/h2-5,11-14,17-20H,6-7H2,1H3/t11-,12-,13+,14-,15-/m1/s1
Synonyms:	(1R)-3'-(4-METHOXYPHENYL)-SPIRO[1,5-ANHYDRO-D-GLUCITOL-1,5'-ISOXAZOLINE]
Definition date:	2007-08-24
Last modified:	2021-03-13
Identifier:	(5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(4-methoxyphenyl)-1,6-dioxa-2-azaspiro[4.5]dec-2-ene-8,9,10-triol

M08

M08
Name:	(5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-phenyl-1,6-dioxa-2-azaspiro[4.5]dec-2-ene-8,9,10-triol
Formula:	C14 H17 N O6
SMILES:	N=2OC1(OC(C(O)C(O)C1O)CO)CC=2c3ccccc3
InChi:	InChI=1S/C14H17NO6/c16-7-10-11(17)12(18)13(19)14(20-10)6-9(15-21-14)8-4-2-1-3-5-8/h1-5,10-13,16-19H,6-7H2/t10-,11-,12+,13-,14-/m1/s1
Synonyms:	(1R)-3'-phenylspiro[1,5-anhydro-D-glucitol-1,5'-isoxazoline]
Definition date:	2007-08-24
Last modified:	2021-03-13
Identifier:	(5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-phenyl-1,6-dioxa-2-azaspiro[4.5]dec-2-ene-8,9,10-triol

M09

M09
Name:	(3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(4-nitrophenyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol
Formula:	C14 H18 N2 O8
SMILES:	[O-][N+](=O)c1ccc(cc1)C3NOC2(OC(C(O)C(O)C2O)CO)C3
InChi:	InChI=1S/C14H18N2O8/c17-6-10-11(18)12(19)13(20)14(23-10)5-9(15-24-14)7-1-3-8(4-2-7)16(21)22/h1-4,9-13,15,17-20H,5-6H2/t9-,10+,11+,12-,13+,14+/m0/s1
Synonyms:	(1R)-3'-(4-nitrophenyl)-spiro[1,5-anhydro-D-glucitol-1,5'-isoxazoline]
Definition date:	2007-09-04
Last modified:	2021-03-13
Identifier:	(3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(4-nitrophenyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol

4OH

4OH
Name:	(14beta,15alpha,16alpha,17alpha)-estra-1,3,5(10)-triene-3,15,16,17-tetrol
Formula:	C18 H24 O4
SMILES:	C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1[CH](O)[CH](O)[CH]2O
InChi:	InChI=1S/C18H24O4/c1-18-7-6-12-11-5-3-10(19)8-9(11)2-4-13(12)14(18)15(20)16(21)17(18)22/h3,5,8,12-17,19-22H,2,4,6-7H2,1H3/t12-,13-,14-,15-,16-,17+,18+/m1/s1
Synonyms:	Estra-1,3,5(10)-triene-3,15 alpha,16alpha,17beta-tetrol
Definition date:	2010-01-05
Last modified:	2021-03-13
Identifier:	(8R,9S,13S,14S,15R,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol

4PS

4PS
Name:	4'-diphospho pantetheine
Formula:	C11 H24 N2 O10 P2 S
SMILES:	O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)O
InChi:	InChI=1S/C11H24N2O10P2S/c1-11(2,7-22-25(20,21)23-24(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-26/h9,15,26H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H,20,21)(H2,17,18,19)/t9-/m0/s1
Synonyms:	N~3~-[(2R)-2-hydroxy-4-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}-3,3-dimethylbutanoyl]-N-(2-sulfanylethyl)-beta-alaninamide
Definition date:	2009-10-26
Last modified:	2021-03-13
Identifier:	N~3~-[(2R)-2-hydroxy-4-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}-3,3-dimethylbutanoyl]-N-(2-sulfanylethyl)-beta-alaninamide

4RF

4RF
Name:	Tripalmitoylglycerol
Formula:	C51 H98 O6
SMILES:	C(CCCCCCCCC)CCCCCC(OCC(OC(CCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCC)=O
InChi:	InChI=1S/C51H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3
Synonyms:	propane-1,2,3-triyl trihexadecanoate
Definition date:	2015-05-14
Last modified:	2021-03-13
Release date:	2016-02-10
Identifier:	propane-1,2,3-triyl trihexadecanoate

4TR

4TR
Name:	2-BROMO-4-{[(4-CYANOPHENYL)(4H-1,2,4-TRIAZOL-4-YL)AMINO]METHYL}PHENYL SULFAMATE
Formula:	C16 H13 Br N6 O3 S
SMILES:	O=S(=O)(Oc1ccc(cc1Br)CN(n2cnnc2)c3ccc(C#N)cc3)N
InChi:	InChI=1S/C16H13BrN6O3S/c17-15-7-13(3-6-16(15)26-27(19,24)25)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25)
Synonyms:	4-[(3-BROMO-4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]-4H-[1,2,4]-TRIAZOLE
Definition date:	2004-10-13
Last modified:	2021-03-13
Identifier:	2-bromo-4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]methyl}phenyl sulfamate

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

M99

M99
Name:	(R)-3-(2-(3-CYCLOPROPOXY-4-(DIFLUOROMETHOXY)PHENYL)-2-(5-(1,1,1,3,3,3-HEXAFLUORO-2-HYDROXYPROPAN-2-YL)THIAZOL-2-YL)ETHYL)PYRIDINE 1-OXIDE
Formula:	C23 H18 F8 N2 O4 S
SMILES:	FC(F)Oc2ccc(cc2OC1CC1)C(c3ncc(s3)C(O)(C(F)(F)F)C(F)(F)F)Cc4c[n+]([O-])ccc4
InChi:	InChI=1S/C23H18F8N2O4S/c24-20(25)37-16-6-3-13(9-17(16)36-14-4-5-14)15(8-12-2-1-7-33(35)11-12)19-32-10-18(38-19)21(34,22(26,27)28)23(29,30)31/h1-3,6-7,9-11,14-15,20,34H,4-5,8H2/t15-/m1/s1
Synonyms:	2-{2-[(1R)-1-[3-(CYCLOPROPYLOXY)-4-(DIFLUOROMETHOXY)PHENYL]-2-(1-OXIDOPYRIDIN-3-YL)ETHYL]-1,3-THIAZOL-5-YL}-1,1,1,3,3,3-HEXAFLUOROPROPAN-2-OL
Definition date:	2006-01-20
Last modified:	2021-03-13
Identifier:	2-{2-[(1R)-1-[3-(cyclopropyloxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-3-yl)ethyl]-1,3-thiazol-5-yl}-1,1,1,3,3,3-hexafluoropropan-2-ol

VAW

VAW
Name:	(2S,3R,4S)-methyl 4-(2-(2-(1H-indol-3-yl)ethylamino)ethyl)-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-3-vinyl-3,4-dihydro-2H-pyran-5-carboxylate
Formula:	C27 H36 N2 O9
SMILES:	O=C(OC)C2=COC(OC1OC(C(O)C(O)C1O)CO)C(C=C)C2CCNCCc4c3ccccc3nc4
InChi:	InChI=1S/C27H36N2O9/c1-3-16-18(9-11-28-10-8-15-12-29-20-7-5-4-6-17(15)20)19(25(34)35-2)14-36-26(16)38-27-24(33)23(32)22(31)21(13-30)37-27/h3-7,12,14,16,18,21-24,26-33H,1,8-11,13H2,2H3/t16-,18+,21-,22-,23+,24-,26+,27+/m1/s1
Synonyms:	methyl (2S,3R,4S)-3-ethenyl-2-(beta-D-glucopyranosyloxy)-4-(2-{[2-(1H-indol-3-yl)ethyl]amino}ethyl)-3,4-dihydro-2H-pyran-5-carboxylate
Definition date:	2007-09-04
Last modified:	2021-03-13
Identifier:	methyl (2S,3R,4S)-3-ethenyl-2-(beta-D-glucopyranosyloxy)-4-(2-{[2-(1H-indol-3-yl)ethyl]amino}ethyl)-3,4-dihydro-2H-pyran-5-carboxylate

VAZ

VAZ
Name:	N^6^-{(1R)-2-{[(1S,2R)-1-carboxy-2-hydroxy-2-(methylsulfanyl)ethyl]oxy}-1-[(oxidosulfanyl)methyl]-2-oxoethyl}-6-oxo-L-lysine
Formula:	C13 H22 N2 O9 S2
SMILES:	O=C(OC(C(=O)O)C(O)SC)C(NC(=O)CCCC(C(=O)O)N)CS=O
InChi:	InChI=1S/C13H22N2O9S2/c1-25-13(22)9(11(19)20)24-12(21)7(5-26-23)15-8(16)4-2-3-6(14)10(17)18/h6-7,9,13,22,26H,2-5,14H2,1H3,(H,15,16)(H,17,18)(H,19,20)/t6-,7-,9-,13-/m0/s1
Synonyms:	(S)-2-amino-6-((R)-1-((1S,2S)-1-carboxy-2-hydroxy-2-(methylthio)ethoxy)-3-hydrosulfinyl-1-oxopropan-2-ylamino)-6-oxohexanoic acid
Definition date:	2007-09-07
Last modified:	2021-03-13
Identifier:	N~6~-{(1R)-2-{[(1S,2S)-1-carboxy-2-hydroxy-2-(methylsulfanyl)ethyl]oxy}-1-[(oxidosulfanyl)methyl]-2-oxoethyl}-6-oxo-L-lysine

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)

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

VDA

VDA
Name:	(1R,2R,3R,5Z)-17-{(1S)-1-[(2-ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-(2-hydroxyethoxy)-9,10-secoestra-5,7,16-triene-1,3-diol
Formula:	C28 H46 O5 S
SMILES:	O(CCO)C3C(O)C/C(=C/C=C1CCCC2(C(=CCC12)C(SCC(O)(CC)CC)C)C)CC3O
InChi:	InChI=1S/C28H46O5S/c1-5-28(32,6-2)18-34-19(3)22-11-12-23-21(8-7-13-27(22,23)4)10-9-20-16-24(30)26(25(31)17-20)33-15-14-29/h9-11,19,23-26,29-32H,5-8,12-18H2,1-4H3/b20-9-,21-10+/t19-,23-,24+,25+,26+,27+/m0/s1
Synonyms:	(20S)-1alpha,25-dihydroxy-2beta-(2-hydroxyethoxy)-16-ene-22-thia-26,27-dimethyl-19,24-dinorvitamin D3
Definition date:	2008-04-09
Last modified:	2021-03-13
Identifier:	(1R,2S,3R,5Z,7E)-17-{(1S)-1-[(2-ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-(2-hydroxyethoxy)-9,10-secoestra-5,7,16-triene-1,3-diol

VDB

VDB
Name:	(1R,2S,3R,5Z,7E)-17-{(1R)-1-[(2-ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-(2-hydroxyethoxy)-9,10-secoestra-5,7,16-triene-1,3-diol
Formula:	C28 H46 O5 S
SMILES:	O(CCO)C3C(O)C/C(=C/C=C1CCCC2(C(=CCC12)C(SCC(O)(CC)CC)C)C)CC3O
InChi:	InChI=1S/C28H46O5S/c1-5-28(32,6-2)18-34-19(3)22-11-12-23-21(8-7-13-27(22,23)4)10-9-20-16-24(30)26(25(31)17-20)33-15-14-29/h9-11,19,23-26,29-32H,5-8,12-18H2,1-4H3/b20-9-,21-10+/t19-,23+,24-,25-,26-,27-/m1/s1
Synonyms:	(20R)-1alpha,25-dihydroxy-2beta-(2-hydroxyethoxy)-16-ene-22-thia-26,27-dimethyl-19,24-dinorvitamin D3
Definition date:	2008-04-09
Last modified:	2021-03-13
Identifier:	(1R,2S,3R,5Z,7E)-17-{(1R)-1-[(2-ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-(2-hydroxyethoxy)-9,10-secoestra-5,7,16-triene-1,3-diol

VDX

VDX
Name:	5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANE-1,3-DIOL
Formula:	C27 H44 O3
SMILES:	OC3C(=C)/C(=CC=C1/CCCC2(C)C(C(C)CCCC(O)(C)C)CCC12)CC(O)C3
InChi:	InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1
Synonyms:	1,25 DIHYDROXY VITAMIN D3
Definition date:	1999-11-03
Last modified:	2021-03-13
Identifier:	(1S,3R,5Z,7E,14beta,17alpha)-9,10-secocholesta-5,7,10-triene-1,3,25-triol

2DD

2DD
Name:	3-(5-CHLORO-2,4-DIHYDROXY-PHENYL)-1H-PYRAZOLE-4-CARBOXYLIC ACID 4-SULFAMOYL-BENZYLAMIDE
Formula:	C17 H15 Cl N4 O5 S
SMILES:	O=S(=O)(N)c1ccc(cc1)CNC(=O)c3cnnc3c2c(O)cc(O)c(Cl)c2
InChi:	InChI=1S/C17H15ClN4O5S/c18-13-5-11(14(23)6-15(13)24)16-12(8-21-22-16)17(25)20-7-9-1-3-10(4-2-9)28(19,26)27/h1-6,8,23-24H,7H2,(H,20,25)(H,21,22)(H2,19,26,27)
Synonyms:	N-[4-(AMINOSULFONYL)BENZYL]-5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-1H-PYRAZOLE-4-CARBOXAMIDE
Definition date:	2005-08-02
Last modified:	2021-03-13
Identifier:	5-(5-chloro-2,4-dihydroxyphenyl)-N-(4-sulfamoylbenzyl)-1H-pyrazole-4-carboxamide

2DT

2DT
Name:	3'-DEOXYTHYMIDINE-5'-MONOPHOSPHATE
Formula:	C10 H15 N2 O7 P
SMILES:	O=C1NC(=O)N(C=C1C)C2OC(CC2)COP(=O)(O)O
InChi:	InChI=1S/C10H15N2O7P/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(19-8)5-18-20(15,16)17/h4,7-8H,2-3,5H2,1H3,(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1
Synonyms:	2',3'-DIDEOXYTHYMIDINE-5'-MONOPHOSPHATE
Definition date:	1999-07-07
Last modified:	2021-03-13
Identifier:	[(2S,5R)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate

VII

VII
Name:	2,5-DIPHENYLFURAN-3,4-DICARBOXYLIC ACID
Formula:	C18 H12 O5
SMILES:	O=C(O)c2c(oc(c1ccccc1)c2C(=O)O)c3ccccc3
InChi:	InChI=1S/C18H12O5/c19-17(20)13-14(18(21)22)16(12-9-5-2-6-10-12)23-15(13)11-7-3-1-4-8-11/h1-10H,(H,19,20)(H,21,22)
Synonyms:	2-5-DIPHENYL-3,4-FURANDICARBOXYLIC ACID
Definition date:	2006-03-30
Last modified:	2021-03-13
Identifier:	2,5-diphenylfuran-3,4-dicarboxylic acid

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