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DC1

DC1
Name:	5,5-DIMETHYLCYCLOHEXANE-1,3-DIONE
Formula:	C8 H12 O2
SMILES:	O=C1CC(=O)CC(C)(C)C1
InChi:	InChI=1S/C8H12O2/c1-8(2)4-6(9)3-7(10)5-8/h3-5H2,1-2H3
Synonyms:	2,2 DIMETHYL,1,6 CYCLOHEXA DIONE
Definition date:	2004-09-14
Last modified:	2021-02-05
Release date:	2021-02-10
Identifier:	5,5-dimethylcyclohexane-1,3-dione

T72

T72
Name:	3-(5-(3,5-bis(trifluoromethyl)phenyl)-4-phenyloxazol-2-yl)propanoic acid
Formula:	C20 H13 F6 N O3
SMILES:	OC(=O)CCc1oc(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c(n1)c3ccccc3
InChi:	InChI=1S/C20H13F6NO3/c21-19(22,23)13-8-12(9-14(10-13)20(24,25)26)18-17(11-4-2-1-3-5-11)27-15(30-18)6-7-16(28)29/h1-5,8-10H,6-7H2,(H,28,29)
Synonyms:	3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,3-oxazol-2-yl]propanoic acid
Definition date:	2020-12-16
Last modified:	2021-02-05
Release date:	2021-02-10
Identifier:	3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,3-oxazol-2-yl]propanoic acid

SR5

SR5
Name:	(2~{S})-2-[[1-(7-chloranylquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazol-3-yl]carbonylamino]-4-methyl-pentanoic acid
Formula:	C27 H27 Cl N4 O5
SMILES:	COc1cccc(OC)c1c2cc(nn2c3ccnc4cc(Cl)ccc34)C(=O)N[CH](CC(C)C)C(O)=O
InChi:	InChI=1S/C27H27ClN4O5/c1-15(2)12-20(27(34)35)30-26(33)19-14-22(25-23(36-3)6-5-7-24(25)37-4)32(31-19)21-10-11-29-18-13-16(28)8-9-17(18)21/h5-11,13-15,20H,12H2,1-4H3,(H,30,33)(H,34,35)/t20-/m0/s1
Definition date:	2020-06-08
Last modified:	2021-02-05
Release date:	2021-02-10
Identifier:	(2~{S})-2-[[1-(7-chloranylquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazol-3-yl]carbonylamino]-4-methyl-pentanoic acid

SR9

SR9
Name:	(2~{S})-4-methyl-2-[(1-quinolin-8-ylsulfonylindol-3-yl)carbonylamino]pentanoic acid
Formula:	C24 H23 N3 O5 S
SMILES:	CC(C)C[CH](NC(=O)c1cn(c2ccccc12)[S](=O)(=O)c3cccc4cccnc34)C(O)=O
InChi:	InChI=1S/C24H23N3O5S/c1-15(2)13-19(24(29)30)26-23(28)18-14-27(20-10-4-3-9-17(18)20)33(31,32)21-11-5-7-16-8-6-12-25-22(16)21/h3-12,14-15,19H,13H2,1-2H3,(H,26,28)(H,29,30)/t19-/m0/s1
Definition date:	2020-06-04
Last modified:	2021-02-05
Release date:	2021-02-10
Identifier:	(2~{S})-4-methyl-2-[(1-quinolin-8-ylsulfonylindol-3-yl)carbonylamino]pentanoic acid

UF4

UF4
Name:	4-(3-{[(2S)-2-(6-methoxypyridin-3-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl}-3H-imidazo[4,5-b]pyridin-6-yl)-2-methylbut-3-yn-2-amine
Formula:	C26 H25 N5 O3
SMILES:	CC(N)(C#Cc1cnc2n(cnc2c1)Cc3cc4c(cc3)OC(CO4)c5cnc(cc5)OC)C
InChi:	InChI=1S/C26H25N5O3/c1-26(2,27)9-8-17-10-20-25(29-12-17)31(16-30-20)14-18-4-6-21-22(11-18)33-15-23(34-21)19-5-7-24(32-3)28-13-19/h4-7,10-13,16,23H,14-15,27H2,1-3H3/t23-/m1/s1
Definition date:	2020-05-14
Last modified:	2021-02-05
Release date:	2021-02-10
Identifier:	4-(3-{[(2S)-2-(6-methoxypyridin-3-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl}-3H-imidazo[4,5-b]pyridin-6-yl)-2-methylbut-3-yn-2-amine

X54

X54
Name:	1-({4-[(3-aminopropyl)amino]butyl}amino)ethane-1,1-diol
Formula:	C9 H23 N3 O2
SMILES:	C(CCNCCCCNC(C)(O)O)N
InChi:	InChI=1S/C9H23N3O2/c1-9(13,14)12-8-3-2-6-11-7-4-5-10/h11-14H,2-8,10H2,1H3
Definition date:	2020-11-30
Last modified:	2021-01-29
Release date:	2021-02-03
Identifier:	1-({4-[(3-aminopropyl)amino]butyl}amino)ethane-1,1-diol

X9D

X9D
Name:	4-[(E)-({1-carboxy-2-[(3R)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]ethan-1-id-1-yl}iminio)methyl]-2-methyl-5-[(phosphonooxy)methyl]pyridin-1-ium-3-olate
Formula:	C19 H20 N3 O9 P
SMILES:	C(c1c[nH+]c(c(c1[C@H]=[NH+][C-](CC3(O)c2ccccc2NC3=O)C(O)=O)[O-])C)OP(O)(=O)O
InChi:	InChI=1S/C19H20N3O9P/c1-10-16(23)12(11(7-20-10)9-31-32(28,29)30)8-21-15(17(24)25)6-19(27)13-4-2-3-5-14(13)22-18(19)26/h2-5,7-8,21,23,27H,6,9H2,1H3,(H,22,26)(H,24,25)(H2,28,29,30)/b21-8+/t19-/m1/s1
Definition date:	2020-12-07
Last modified:	2021-01-29
Release date:	2021-02-03
Identifier:	4-[(E)-({1-carboxy-2-[(3R)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]ethan-1-id-1-yl}iminio)methyl]-2-methyl-5-[(phosphonooxy)methyl]pyridin-1-ium-3-olate

XWS

XWS
Name:	(2R,4R)-1-phenylhexahydropyrimidine-2,4-diol
Formula:	C10 H14 N2 O2
SMILES:	N1(CCC(NC1O)O)c2ccccc2
InChi:	InChI=1S/C10H14N2O2/c13-9-6-7-12(10(14)11-9)8-4-2-1-3-5-8/h1-5,9-11,13-14H,6-7H2/t9-,10-/m1/s1
Definition date:	2021-01-18
Last modified:	2021-01-29
Release date:	2021-02-03
Identifier:	(2R,4R)-1-phenylhexahydropyrimidine-2,4-diol

XY4

XY4
Name:	N-phenyl-N'-propan-2-ylurea
Formula:	C10 H14 N2 O
SMILES:	N(C(=O)Nc1ccccc1)C(C)C
InChi:	InChI=1S/C10H14N2O/c1-8(2)11-10(13)12-9-6-4-3-5-7-9/h3-8H,1-2H3,(H2,11,12,13)
Definition date:	2021-01-19
Last modified:	2021-01-29
Release date:	2021-02-03
Identifier:	N-phenyl-N'-propan-2-ylurea

JVK

JVK
Name:	(2~{S})-2-[2-(4-chlorophenyl)sulfanylethanoylamino]-3-methyl-butanoic acid
Formula:	C13 H16 Cl N O3 S
SMILES:	CC(C)[CH](NC(=O)CSc1ccc(Cl)cc1)C(O)=O
InChi:	InChI=1S/C13H16ClNO3S/c1-8(2)12(13(17)18)15-11(16)7-19-10-5-3-9(14)4-6-10/h3-6,8,12H,7H2,1-2H3,(H,15,16)(H,17,18)/t12-/m0/s1
Definition date:	2019-04-03
Last modified:	2021-01-29
Release date:	2021-02-03
Identifier:	(2~{S})-2-[2-(4-chlorophenyl)sulfanylethanoylamino]-3-methyl-butanoic acid

K7Z

K7Z
Name:	(2~{S})-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methyl-butanoic acid
Formula:	C14 H18 Cl N O3 S
SMILES:	CC(C)[CH](NC(=O)CCSc1ccc(Cl)cc1)C(O)=O
InChi:	InChI=1S/C14H18ClNO3S/c1-9(2)13(14(18)19)16-12(17)7-8-20-11-5-3-10(15)4-6-11/h3-6,9,13H,7-8H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1
Definition date:	2019-05-02
Last modified:	2021-01-29
Release date:	2021-02-03
Identifier:	(2~{S})-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methyl-butanoic acid

KK9

KK9
Name:	N-[3-(4-chloranylphenoxy)-4-methyl-phenyl]propanamide
Formula:	C16 H16 Cl N O2
SMILES:	CCC(=O)Nc1ccc(C)c(Oc2ccc(Cl)cc2)c1
InChi:	InChI=1S/C16H16ClNO2/c1-3-16(19)18-13-7-4-11(2)15(10-13)20-14-8-5-12(17)6-9-14/h4-10H,3H2,1-2H3,(H,18,19)
Definition date:	2020-07-30
Last modified:	2021-01-29
Release date:	2021-02-03
Identifier:	~{N}-[3-(4-chloranylphenoxy)-4-methyl-phenyl]propanamide

KM3

KM3
Name:	{N-(4-{bis[(pyridin-2-yl-kappaN)methyl]amino-kappaN}butyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide}iron(3+)
Formula:	C26 H36 Fe N6 O2 S
SMILES:	O=C1NC2C(N1)C(SC2)CCCCC(NCCCC[N+]35[Fe]([n+]4ccccc4C3)[n+]6ccccc6C5)=O
InChi:	InChI=1S/C26H36N6O2S.Fe/c33-24(12-2-1-11-23-25-22(19-35-23)30-26(34)31-25)29-15-7-8-16-32(17-20-9-3-5-13-27-20)18-21-10-4-6-14-28-21
Definition date:	2020-01-31
Last modified:	2021-01-29
Release date:	2021-02-03
Identifier:	{N-(4-{bis[(pyridin-2-yl-kappaN)methyl]amino-kappaN}butyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide}iron(3+)

GXR

GXR
Name:	(8~{S},9~{R},10~{S},11~{S},13~{S},14~{S},16~{S},17~{R})-9-chloranyl-10,13,16-trimethyl-11,17-bis(oxidanyl)-17-(2-oxidanylethanoyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
Formula:	C22 H29 Cl O5
SMILES:	C[CH]1C[CH]2[CH]3CCC4=CC(=O)C=C[C]4(C)[C]3(Cl)[CH](O)C[C]2(C)[C]1(O)C(=O)CO
InChi:	InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1
Definition date:	2020-10-06
Last modified:	2021-01-29
Release date:	2021-02-03
Identifier:	(8~{S},9~{R},10~{S},11~{S},13~{S},14~{S},16~{S},17~{R})-9-chloranyl-10,13,16-trimethyl-11,17-bis(oxidanyl)-17-(2-oxidanylethanoyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

H6X

H6X
Name:	5-[2-(3,5-dimethoxyphenyl)ethyl]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine
Formula:	C31 H42 N6 O3
SMILES:	COc1cc(CCc2cnc(Nc3ccc(N4CCC(CC4)N5CCN(C)CC5)c(OC)c3)nc2)cc(OC)c1
InChi:	InChI=1S/C31H42N6O3/c1-35-13-15-36(16-14-35)26-9-11-37(12-10-26)29-8-7-25(19-30(29)40-4)34-31-32-21-24(22-33-31)6-5-23-17-27(38-2)20-28(18-23)39-3/h7-8,17-22,26H,5-6,9-16H2,1-4H3,(H,32,33,34)
Definition date:	2020-11-20
Last modified:	2021-01-29
Release date:	2021-02-03
Identifier:	5-[2-(3,5-dimethoxyphenyl)ethyl]-~{N}-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine

EV9

EV9
Name:	[(2~{R})-3-[[(2~{S})-3-[(2~{S})-2,6-bis(azanyl)hexanoyl]oxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxy-2-hexadecanoyloxy-propyl] hexadecanoate
Formula:	C44 H87 N2 O11 P
SMILES:	CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](O)COC(=O)[CH](N)CCCCN)OC(=O)CCCCCCCCCCCCCCC
InChi:	InChI=1S/C44H87N2O11P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-42(48)53-37-40(57-43(49)33-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-56-58(51,52)55-36-39(47)35-54-44(50)41(46)31-29-30-34-45/h39-41,47H,3-38,45-46H2,1-2H3,(H,51,52)/t39-,40+,41-/m0/s1
Definition date:	2020-02-04
Last modified:	2021-01-29
Release date:	2021-02-03
Identifier:	[(2~{R})-3-[[(2~{S})-3-[(2~{S})-2,6-bis(azanyl)hexanoyl]oxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxy-2-hexadecanoyloxy-propyl] hexadecanoate

QBN

QBN
Name:	2-[4-[(~{Z})-1,2-diphenylbut-1-enyl]phenoxy]-~{N}-methyl-ethanamine
Formula:	C25 H27 N O
SMILES:	CCC(c1ccccc1)=C(c2ccccc2)c3ccc(OCCNC)cc3
InChi:	InChI=1S/C25H27NO/c1-3-24(20-10-6-4-7-11-20)25(21-12-8-5-9-13-21)22-14-16-23(17-15-22)27-19-18-26-2/h4-17,26H,3,18-19H2,1-2H3/b25-24-
Definition date:	2020-06-02
Last modified:	2021-01-29
Release date:	2021-02-03
Identifier:	2-[4-[(~{Z})-1,2-diphenylbut-1-enyl]phenoxy]-~{N}-methyl-ethanamine

OCK

OCK
Name:	(3~{R})-4-ethyl-3-methyl-3-propyl-1~{H}-1,4-benzodiazepine-2,5-dione
Formula:	C15 H20 N2 O2
SMILES:	CCC[C]1(C)N(CC)C(=O)c2ccccc2NC1=O
InChi:	InChI=1S/C15H20N2O2/c1-4-10-15(3)14(19)16-12-9-7-6-8-11(12)13(18)17(15)5-2/h6-9H,4-5,10H2,1-3H3,(H,16,19)/t15-/m1/s1
Definition date:	2020-02-27
Last modified:	2021-01-29
Release date:	2021-02-03
Identifier:	(3~{R})-4-ethyl-3-methyl-3-propyl-1~{H}-1,4-benzodiazepine-2,5-dione

OD8

OD8
Name:	(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[[(1~{S},3~{R},6~{S},7~{S},8~{R},9~{R},10~{R},11~{R},14~{S})-14-(me thoxymethyl)-3,10-dimethyl-9-oxidanyl-6-propan-2-yl-8-tricyclo[9.3.0.0^{3,7}]tetradecanyl]oxy]oxane-3,4,5-triol
Formula:	C27 H48 O8
SMILES:	COC[CH]1CC[CH]2[CH](C)[CH](O)[CH](O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)[CH]4[CH](CC[C]4(C)C[CH]12)C(C)C
InChi:	InChI=1S/C27H48O8/c1-13(2)16-8-9-27(4)10-18-15(12-33-5)6-7-17(18)14(3)21(29)25(20(16)27)35-26-24(32)23(31)22(30)19(11-28)34-26/h13-26,28-32H,6-12H2,1-5H3/t14-,15-,16+,17+,18-,19-,20-,21-,22-,23+,24-,25-,26-,27-/m1/s1
Synonyms:	16-OMe-Fusicoccin H
Definition date:	2020-02-27
Last modified:	2021-01-29
Release date:	2021-02-03
Identifier:	(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[[(1~{S},3~{R},6~{S},7~{S},8~{R},9~{R},10~{R},11~{R},14~{S})-14-(methoxymethyl)-3,10-dimethyl-9-oxidanyl-6-propan-2-yl-8-tricyclo[9.3.0.0^{3,7}]tetradecanyl]oxy]oxane-3,4,5-triol

R7M

R7M
Name:	(2R)-2-hydroxy-7-methoxy-2-(pentafluoroethyl)-2,3-dihydro-4H-1-benzopyran-4-one
Formula:	C12 H9 F5 O4
SMILES:	C2(CC(=O)c1c(cc(cc1)OC)O2)(C(F)(F)C(F)(F)F)O
InChi:	InChI=1S/C12H9F5O4/c1-20-6-2-3-7-8(18)5-10(19,21-9(7)4-6)11(13,14)12(15,16)17/h2-4,19H,5H2,1H3/t10-/m1/s1
Definition date:	2020-02-06
Last modified:	2021-01-29
Release date:	2021-02-03
Identifier:	(2R)-2-hydroxy-7-methoxy-2-(pentafluoroethyl)-2,3-dihydro-4H-1-benzopyran-4-one

RQA

RQA
Name:	5'-O-sulfocytidine
Formula:	C9 H13 N3 O8 S
SMILES:	C1(N=C(N)C=CN1C2C(O)C(C(COS(=O)(=O)O)O2)O)=O
InChi:	InChI=1S/C9H13N3O8S/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H,16,17,18)/t4-,6-,7-,8-/m1/s1
Definition date:	2020-02-20
Last modified:	2021-01-29
Release date:	2021-02-03
Identifier:	5'-O-sulfocytidine

O2E

O2E
Name:	(2~{S},3~{R})-2-[(2~{S},3~{R})-1-[(2~{R})-2-azanyl-3-oxidanylidene-propoxy]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-4-[(3~{S},5~{S})-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid
Formula:	C25 H32 N4 O9 S
SMILES:	C[CH](O)[CH]([CH]1N=C([CH](S[CH]2CN[CH](C2)C(=O)Nc3cccc(c3)C(O)=O)[CH]1C)C(O)=O)C(=O)OC[CH](N)C=O
InChi:	InChI=1S/C25H32N4O9S/c1-11-19(18(12(2)31)25(37)38-10-14(26)9-30)29-20(24(35)36)21(11)39-16-7-17(27-8-16)22(32)28-15-5-3-4-13(6-15)23(33)34/h3-6,9,11-12,14,16-19,21,27,31H,7-8,10,26H2,1-2H3,(H,28,32)(H,33,34)(H,35,36)/t11-,12-,14+,16+,17+,18-,19-,21+/m1/s1
Definition date:	2020-01-21
Last modified:	2021-01-29
Release date:	2021-02-03
Identifier:	(2~{S},3~{R})-2-[(2~{S},3~{R})-1-[(2~{R})-2-azanyl-3-oxidanylidene-propoxy]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-4-[(3~{S},5~{S})-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid

U57

U57
Name:	(2R)-2-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexan-1-ol
Formula:	C14 H20 F N5 O
SMILES:	C(CC)CC(CO)(C)Nc2c1c(cc(cn1)F)nc(n2)N
InChi:	InChI=1S/C14H20FN5O/c1-3-4-5-14(2,8-21)20-12-11-10(18-13(16)19-12)6-9(15)7-17-11/h6-7,21H,3-5,8H2,1-2H3,(H3,16,18,19,20)/t14-/m1/s1
Definition date:	2020-04-22
Last modified:	2021-01-29
Release date:	2021-02-03
Identifier:	(2R)-2-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexan-1-ol

VB4

VB4
Name:	(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-D-tryptophan
Formula:	C19 H20 N3 O7 P
SMILES:	n1cc(c(c(c1C)O)[C@H]=NC(C(O)=O)Cc3c2ccccc2nc3)COP(O)(=O)O
InChi:	InChI=1S/C19H20N3O7P/c1-11-18(23)15(13(8-20-11)10-29-30(26,27)28)9-22-17(19(24)25)6-12-7-21-16-5-3-2-4-14(12)16/h2-5,7-9,17,21,23H,6,10H2,1H3,(H,24,25)(H2,26,27,28)/b22-9+/t17-/m1/s1
Definition date:	2020-07-22
Last modified:	2021-01-29
Release date:	2021-02-03
Identifier:	(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-D-tryptophan

VCP

VCP
Name:	(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-3-[(3S)-2-oxo-2,3-dihydro-1H-indol-3-yl]-L-alanine
Formula:	C19 H20 N3 O8 P
SMILES:	C(c1cnc(c(c1[C@H]=NC(CC3c2ccccc2NC3=O)C(O)=O)O)C)OP(O)(O)=O
InChi:	InChI=1S/C19H20N3O8P/c1-10-17(23)14(11(7-20-10)9-30-31(27,28)29)8-21-16(19(25)26)6-13-12-4-2-3-5-15(12)22-18(13)24/h2-5,7-8,13,16,23H,6,9H2,1H3,(H,22,24)(H,25,26)(H2,27,28,29)/b21-8+/t13-,16?/m0/s1
Definition date:	2020-07-28
Last modified:	2021-01-29
Release date:	2021-02-03
Identifier:	(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-3-[(3S)-2-oxo-2,3-dihydro-1H-indol-3-yl]-L-alanine

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