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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)

C33

C33
Name:	2ALPHA-PROPYL-1ALPHA,25-DIHYDROXYVITAMIN D3
Formula:	C30 H50 O3
SMILES:	OC1CC(C(=C)C(O)C1CCC)=CC=C2/CCCC3(C)C(C(C)CCCC(O)(C)C)CCC23
InChi:	InChI=1S/C30H50O3/c1-7-10-24-27(31)19-23(21(3)28(24)32)14-13-22-12-9-18-30(6)25(15-16-26(22)30)20(2)11-8-17-29(4,5)33/h13-14,20,24-28,31-33H,3,7-12,15-19H2,1-2,4-6H3/b22-13+,23-14-/t20-,24+,25-,26+,27-,28-,30-/m1/s1
Synonyms:	9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-PROPYL-,(1A,2A,3B,5Z,7E)
Definition date:	2006-06-16
Last modified:	2021-03-13
Identifier:	(1S,2S,3R,5Z,7E,14beta,17alpha)-2-propyl-9,10-secocholesta-5,7,10-triene-1,3,25-triol

C3O

C3O
Name:	2ALPHA-PROPOXY-1ALPHA,25-DIHYDROXYVITAMIN D3
Formula:	C30 H50 O4
SMILES:	O(CCC)C3C(O)C(C(=C/C=C1CCCC2(C)C(C(C)CCCC(O)(C)C)CCC12)CC3O)=C
InChi:	InChI=1S/C30H50O4/c1-7-18-34-28-26(31)19-23(21(3)27(28)32)13-12-22-11-9-17-30(6)24(14-15-25(22)30)20(2)10-8-16-29(4,5)33/h12-13,20,24-28,31-33H,3,7-11,14-19H2,1-2,4-6H3/b22-12+,23-13-/t20-,24-,25+,26-,27-,28+,30-/m1/s1
Synonyms:	9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-PROPOXY-,(1A,2A,3B,5Z,7E)
Definition date:	2006-06-19
Last modified:	2021-03-13
Identifier:	(1R,2S,3R,5Z,7E,14beta,17alpha)-2-propoxy-9,10-secocholesta-5,7,10-triene-1,3,25-triol

C4D

C4D
Name:	4,4'-Diaponeurosporene
Formula:	C30 H42
SMILES:	C(=[C@H]CC/C(C)=C/C=CC(C)=CC=[C@H][C@H]=C(C)[C@H]=[C@H][C@H]=C(C)[C@H]=[C@H][C@H]=C(C)C)(C)C
InChi:	InChI=1S/C30H42/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-11,13-19,21-24H,12,20H2,1-8H3/b10-9+,19-11+,21-13+,22-14+,27-17+,28-18+,29-23+,30-24+
Synonyms:	(4E,6E,8E,10E,12E,14E,16E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaene
Definition date:	2017-08-11
Last modified:	2021-03-13
Release date:	2017-09-06
Identifier:	(4E,6E,8E,10E,12E,14E,16E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaene

C6V

C6V
Name:	LSZ102
Formula:	C25 H17 F3 O4 S
SMILES:	[C@H](c4ccc(Oc3c1c(cc(cc1)O)sc3c2c(C(C)(F)F)cc(cc2)F)cc4)=[C@H]C(=O)O
InChi:	InChI=1S/C25H17F3O4S/c1-25(27,28)20-12-15(26)5-9-18(20)24-23(19-10-6-16(29)13-21(19)33-24)32-17-7-2-14(3-8-17)4-11-22(30)31/h2-13,29H,1H3,(H,30,31)/b11-4+
Synonyms:	(2E)-3-[4-({2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-hydroxy-1-benzothiophen-3-yl}oxy)phenyl]prop-2-enoic acid
Definition date:	2017-09-15
Last modified:	2021-03-13
Release date:	2018-04-04
Identifier:	(2E)-3-[4-({2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-hydroxy-1-benzothiophen-3-yl}oxy)phenyl]prop-2-enoic acid

CA2

CA2
Name:	(1S,3R,4R,5S)-1,3,4-TRIHYDROXY-5-(3-PHENOXYPROPYL)CYCLOHEXANECARBOXYLIC ACID
Formula:	C16 H22 O6
SMILES:	O=C(O)C2(O)CC(O)C(O)C(CCCOc1ccccc1)C2
InChi:	InChI=1S/C16H22O6/c17-13-10-16(21,15(19)20)9-11(14(13)18)5-4-8-22-12-6-2-1-3-7-12/h1-3,6-7,11,13-14,17-18,21H,4-5,8-10H2,(H,19,20)/t11-,13+,14+,16-/m0/s1
Synonyms:	1,3,4-TRIHYDROXY-5-(3-PHENOXYPROPYL)-CYCLOHEXANE-1-CARBOXYLIC ACID
Definition date:	2005-05-26
Last modified:	2021-03-13
Identifier:	(1S,3R,4R,5S)-1,3,4-trihydroxy-5-(3-phenoxypropyl)cyclohexanecarboxylic acid

CAQ

CAQ
Name:	CATECHOL
Formula:	C6 H6 O2
SMILES:	Oc1ccccc1O
InChi:	InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H
Synonyms:	1,2-DIHYDROXYBENZENE
Definition date:	1999-12-14
Last modified:	2021-03-13
Identifier:	benzene-1,2-diol

CAX

CAX
Name:	(2S,4S)-4-(2,2-DIHYDROXYETHYL)-2,3,3-TRIMETHYLCYCLOPENTANONE
Formula:	C10 H18 O3
SMILES:	O=C1C(C)C(C)(C)C(CC(O)O)C1
InChi:	InChI=1S/C10H18O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h6-7,9,12-13H,4-5H2,1-3H3/t6-,7+/m1/s1
Synonyms:	(2S,4S)-ALPHA-CAMPHOLINIC ACID
Definition date:	2004-04-22
Last modified:	2021-03-13
Identifier:	(2S,4R)-4-(2,2-dihydroxyethyl)-2,3,3-trimethylcyclopentanone

CC9

CC9
Name:	curcumin
Formula:	C21 H20 O6
SMILES:	O=C(C=Cc1ccc(O)c(OC)c1)CC(=O)C=Cc2cc(OC)c(O)cc2
InChi:	InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
Synonyms:	(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
Definition date:	2013-04-19
Last modified:	2021-03-13
Release date:	2019-08-28
Identifier:	(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione

CCQ

CCQ
Name:	L-CARNITINYL-COA INNER SALT
Formula:	C28 H49 N8 O18 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)NCCC(=O)NCCSC(=O)C[CH](O)C[N+](C)(C)C
InChi:	InChI=1S/C28H49N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-17,21-23,27,37,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/t16-,17-,21-,22-,23+,27-/m1/s1
Synonyms:	O5'-(4-(3-{2-[2-((R)-3-HYDROXY-4-(TRIMETHYLAMMONIO)-1-OXO-BUTYL)SULFANYL-ETHYLCARBAMOYL]-ETHYLCARBAMOYL}-(R)-3-HYDROXY-2,2-DIMETHYL-PROPYL)-1-HYDROXY-3-OXIDO-1,3-DIOXO-2,4-DIOXA-1,3-DIPHOSPHABUT-1-YL) 3'-PHOSPHO-ADENOSINE
Definition date:	2004-11-11
Last modified:	2021-03-13
Identifier:	[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[(3R)-3-hydroxy-4-trimethylazaniumyl-butanoyl]sulfanylethylamino]-3-oxo-propyl]amino]-2,2-dimethyl-4-oxo-butyl] phosphate

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

6O6

6O6
Name:	Plicamycin, mithramycin analogue MTM SA-Trp
Formula:	C61 H82 N2 O24
SMILES:	C1(Cc5c(C(C1OC2OC(C(C(C2)OC3OC(C(C(C3)OC4OC(C(C(C4)(C)O)O)C)O)C)O)C)=O)c(c6c(c5)cc(c(c6O)C)OC7CC(C(O)C(C)O7)OC8CC(O)C(O)C(O8)C)O)C(OC)C(NC(Cc9cnc%10c9cccc%10)C(OC)=O)=O
InChi:	InChI=1S/C61H82N2O24/c1-24-38(83-43-19-39(51(67)26(3)79-43)84-42-18-37(64)50(66)25(2)78-42)17-31-14-30-15-34(57(76-8)59(73)63-36(60(74)77-9)16-32-23-62-35-13-11-10-12-33(32)35)56(55(71)48(30)54(70)47(31)49(24)65)87-45-21-40(52(68)28(5)81-45)85-44-20-41(53(69)27(4)80-44)86-46-22-61(7,75)58(72)29(6)82-46/h10-14,17,23,25-29,34,36-37,39-46,50-53,56-58,62,64-70,72,75H,15-16,18-22H2,1-9H3,(H,63,73)/t25-,26-,27-,28-,29-,34-,36+,37-,39-,40-,41-,42+,43+,44+,45+,46+,50-,51-,52-,53+,56+,57+,58-,61+/m1/s1
Synonyms:	methyl (2S)-2-({(2S)-2-[(2R,3S)-3-{[(2S,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4-{[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-7-{[(2S,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-2-methoxyacetyl}amino)-3-(1H-indol-3-yl)propanoate (non-preferred name)
Definition date:	2016-05-12
Last modified:	2021-03-13
Release date:	2016-09-14
Identifier:	methyl (2S)-2-({(2S)-2-[(2R,3S)-3-{[(2S,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4-{[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-7-{[(2S,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-2-methoxyacetyl}amino)-3-(1H-indol-3-yl)propanoate (non-preferred name)

6OS

6OS
Name:	Neplanocin-A
Formula:	C11 H13 N5 O3
SMILES:	c1nc2c(c(n1)N)ncn2C3C(C(O)C(=C3)CO)O
InChi:	InChI=1S/C11H13N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h1,3-4,6,8-9,17-19H,2H2,(H2,12,13,14)/t6-,8-,9+/m1/s1
Synonyms:	(1S,2R,5R)-5-(6-amino-9H-purin-9-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
Definition date:	2016-05-16
Last modified:	2021-03-13
Release date:	2016-05-25
Identifier:	(1S,2R,5R)-5-(6-amino-9H-purin-9-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol

6Q5

6Q5
Name:	Ursolic acid
Formula:	C30 H48 O3
SMILES:	OC(C32CCC1(C)C5(C(CC=C1C2C(C(CC3)C)C)C4(CCC(O)C(C)(C)C4CC5)C)C)=O
InChi:	InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1
Synonyms:	(3beta,5beta,18alpha,20beta)-3-hydroxyurs-12-en-28-oic acid
Definition date:	2016-05-20
Last modified:	2021-03-13
Release date:	2017-05-31
Identifier:	(3beta,5beta,18alpha,20beta)-3-hydroxyurs-12-en-28-oic acid

6S7

6S7
Name:	2-((5-(3,7-Diazabicyclo[3.3.1]nonan-3-yl)pyridin-3-yl)oxy)-N,N-dimethylethanamine
Formula:	C16 H26 N4 O
SMILES:	CN(C)CCOc1cncc(c1)N2C[CH]3CNC[CH](C3)C2
InChi:	InChI=1S/C16H26N4O/c1-19(2)3-4-21-16-6-15(9-18-10-16)20-11-13-5-14(12-20)8-17-7-13/h6,9-10,13-14,17H,3-5,7-8,11-12H2,1-2H3/t13-,14+
Synonyms:	2-[5-[(1~{R},5~{S})-3,7-diazabicyclo[3.3.1]nonan-3-yl]pyridin-3-yl]oxy-~{N},~{N}-dimethyl-ethanamine
Definition date:	2016-06-13
Last modified:	2021-03-13
Release date:	2016-07-06
Identifier:	2-[5-[(1~{R},5~{S})-3,7-diazabicyclo[3.3.1]nonan-3-yl]pyridin-3-yl]oxy-~{N},~{N}-dimethyl-ethanamine

6SA

6SA
Name:	ACARBOSE DERIVED HEXASACCHARIDE
Formula:	C37 H63 N O28
SMILES:	O(C4C(=CC(NC3C(OC(OC2C(O)C(O)C(OCC1OC(O)C(O)C(O)C1O)OC2CO)C(O)C3O)C)C(O)C4O)CO)C6OC(C(OC5OC(CO)C(O)C(O)C5O)C(O)C6O)CO
InChi:	InChI=1S/C37H63NO28/c1-8-15(19(46)26(53)35(59-8)65-31-12(5-41)62-34(28(55)23(31)50)58-7-14-18(45)20(47)25(52)33(57)60-14)38-10-2-9(3-39)30(22(49)16(10)43)64-37-29(56)24(51)32(13(6-42)63-37)66-36-27(54)21(48)17(44)11(4-40)61-36/h2,8,10-57H,3-7H2,1H3/t8-,10+,11-,12-,13-,14-,15-,16+,17-,18-,19+,20+,21+,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34+,35-,36-,37-/m1/s1
Synonyms:	4,6-DIDEOXY-4-{[(4R,5R)-4-[(4-O-ALPHA-D-ERYTHRO-HEXOPYRANOSYL-ALPHA-D-ERYTHRO-HEXOPYRANOSYL)OXY]-5,6-DIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}-BETA-D-LYXO-HEXOPYRANOSYL-(1->4)-ALPHA-D-XYLO-HEXOPYRANOSYL-(1->6)-BETA-D-ARABINO-HEXOPYRANOSE
Definition date:	2004-09-15
Last modified:	2021-03-13
Identifier:	4,6-dideoxy-4-{[(1S,4R,5R,6S)-4-[(4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranosyl)oxy]-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->6)-beta-D-glucopyranose

6TB

6TB
Name:	4-[[(7~{R})-8-cyclopentyl-7-ethyl-5-methyl-6-oxidanylidene-7~{H}-pteridin-2-yl]-methyl-amino]-3-methoxy-~{N}-(1-methylpiperidin-4-yl)benzamide
Formula:	C29 H41 N7 O3
SMILES:	CC[CH]1N(C2CCCC2)c3nc(ncc3N(C)C1=O)N(C)c4ccc(cc4OC)C(=O)NC5CCN(C)CC5
InChi:	InChI=1S/C29H41N7O3/c1-6-22-28(38)34(3)24-18-30-29(32-26(24)36(22)21-9-7-8-10-21)35(4)23-12-11-19(17-25(23)39-5)27(37)31-20-13-15-33(2)16-14-20/h11-12,17-18,20-22H,6-10,13-16H2,1-5H3,(H,31,37)/t22-/m1/s1
Synonyms:	(R)-4-((8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl)(methyl)amino)-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
Definition date:	2016-06-20
Last modified:	2021-03-13
Release date:	2017-08-09
Identifier:	4-[[(7~{R})-8-cyclopentyl-7-ethyl-5-methyl-6-oxidanylidene-7~{H}-pteridin-2-yl]-methyl-amino]-3-methoxy-~{N}-(1-methylpiperidin-4-yl)benzamide

6TD

6TD
Name:	2-[3-(4-methoxybenzyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1H-indole
Formula:	C19 H15 N5 O S
SMILES:	n1nc3sc(nn3c1Cc2ccc(OC)cc2)c5cc4ccccc4n5
InChi:	InChI=1S/C19H15N5OS/c1-25-14-8-6-12(7-9-14)10-17-21-22-19-24(17)23-18(26-19)16-11-13-4-2-3-5-15(13)20-16/h2-9,11,20H,10H2,1H3
Synonyms:	6-(1H-indol-2-yl)-3-(4-methoxybenzyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
Definition date:	2014-01-10
Last modified:	2021-03-13
Release date:	2018-07-04
Identifier:	2-[3-(4-methoxybenzyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1H-indole

CFA

CFA
Name:	(2,4-DICHLOROPHENOXY)ACETIC ACID
Formula:	C8 H6 Cl2 O3
SMILES:	Clc1cc(Cl)ccc1OCC(=O)O
InChi:	InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)
Synonyms:	2,4-DICHLOROPHENOXYACETIC ACID
Definition date:	2001-12-05
Last modified:	2021-03-13
Identifier:	(2,4-dichlorophenoxy)acetic acid

CH0

CH0
Name:	2-{[(3alpha,5alpha,7alpha,8alpha,10alpha,12alpha,17alpha)-3,12-bis{2-[(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]ethoxy}cholan-7-yl]oxy}ethyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
Formula:	C66 H114 O36
SMILES:	OCC%10OC(OC1C(O)C(O)C(OC1CO)OCCOC7CCC8(C)C4CC(OCCOC3OC(C(OC2OC(CO)C(O)C(O)C2O)C(O)C3O)CO)C9(C)C(C4C(OCCOC6OC(CO)C(OC5OC(CO)C(O)C(O)C5O)C(O)C6O)CC8C7)CCC9C(C)CCC)C(O)C(O)C%10O
InChi:	InChI=1S/C66H114O36/c1-5-6-26(2)29-7-8-30-40-31(19-39(66(29,30)4)90-13-16-93-61-55(87)49(81)58(38(25-72)99-61)102-64-52(84)46(78)43(75)35(22-69)96-64)65(3)10-9-28(88-11-14-91-59-53(85)47(79)56(36(23-70)97-59)100-62-50(82)44(76)41(73)33(20-67)94-62)17-27(65)18-32(40)89-12-15-92-60-54(86)48(80)57(37(24-71)98-60)101-63-51(83)45(77)42(74)34(21-68)95-63/h26-64,67-87H,5-25H2,1-4H3/t26-,27+,28-,29-,30+,31+,32-,33-,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46+,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65+,66-/m1/s1
Synonyms:	3,7,12-tris[(-D-maltopyranosyl)ethyloxy]cholane
Definition date:	2010-03-06
Last modified:	2021-03-13
Identifier:	2-{[(3alpha,5alpha,7alpha,8alpha,10alpha,12alpha,17alpha)-3,12-bis(2-{[4-O-(alpha-D-glucopyranosyl)-beta-D-glucopyranosyl]oxy}ethoxy)cholan-7-yl]oxy}ethyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside

CK1

CK1
Name:	4-(2,5-DICHLOROTHIEN-3-YL)PYRIMIDIN-2-AMINE
Formula:	C8 H5 Cl2 N3 S
SMILES:	Clc2sc(Cl)cc2c1nc(ncc1)N
InChi:	InChI=1S/C8H5Cl2N3S/c9-6-3-4(7(10)14-6)5-1-2-12-8(11)13-5/h1-3H,(H2,11,12,13)
Synonyms:	4-(2,5-DICHLORO-THIOPHEN-3-YL)-PYRIMIDIN-2-YLAMINE
Definition date:	2003-07-07
Last modified:	2021-03-13
Identifier:	4-(2,5-dichlorothiophen-3-yl)pyrimidin-2-amine

21V

21V
Name:	N-(4-{2-[(6S)-2-amino-4-oxo-1,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-6-yl]ethyl}benzoyl)-L-glutamic acid
Formula:	C21 H25 N5 O6
SMILES:	O=C(O)C(NC(=O)c1ccc(cc1)CCC3CC=2C(=O)N=C(NC=2NC3)N)CCC(=O)O
InChi:	InChI=1S/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t12-,15-/m0/s1
Synonyms:	5,10-dideazatetrahydrofolic acid
Definition date:	2013-08-22
Last modified:	2021-03-13
Release date:	2013-09-25
Identifier:	N-(4-{2-[(6S)-2-amino-4-oxo-1,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-6-yl]ethyl}benzoyl)-L-glutamic acid

24G

24G
Name:	uridine-5'-diphosphate-3-O-(R-3-hydroxymyristoyl)-glucosamine
Formula:	C29 H51 N3 O18 P2
SMILES:	O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OC(C(O)C(OC(=O)CC(O)CCCCCCCCCCC)C3N)CO)O)O
InChi:	InChI=1S/C29H51N3O18P2/c1-2-3-4-5-6-7-8-9-10-11-17(34)14-21(36)48-26-22(30)28(47-18(15-33)24(26)38)49-52(43,44)50-51(41,42)45-16-19-23(37)25(39)27(46-19)32-13-12-20(35)31-29(32)40/h12-13,17-19,22-28,33-34,37-39H,2-11,14-16,30H2,1H3,(H,41,42)(H,43,44)(H,31,35,40)/t17-,18-,19-,22-,23-,24-,25-,26-,27-,28-/m1/s1
Synonyms:	(2R,3R,4R,5S,6R)-3-amino-2-{[(R)-{[(S)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl (3R)-3-hydroxytetradecanoate
Definition date:	2013-08-28
Last modified:	2021-03-13
Release date:	2013-10-16
Identifier:	(2R,3R,4R,5S,6R)-3-amino-2-{[(R)-{[(S)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl (3R)-3-hydroxytetradecanoate (non-preferred name)

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