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6ZE

6ZE
Name:	2,3,5-trimethyl-6-propyl-7H-furo[3,2-g][1]benzopyran-7-one
Formula:	C17 H18 O3
SMILES:	c32c(cc1c(c(C)oc1c2)C)C(C)=C(C(=O)O3)CCC
InChi:	InChI=1S/C17H18O3/c1-5-6-12-10(3)14-7-13-9(2)11(4)19-15(13)8-16(14)20-17(12)18/h7-8H,5-6H2,1-4H3
Definition date:	2016-07-29
Last modified:	2017-03-03
Release date:	2017-03-08
Identifier:	2,3,5-trimethyl-6-propyl-7H-furo[3,2-g][1]benzopyran-7-one

6ZU

6ZU
Name:	3-benzyl-4-methyl-2-oxo-2H-1-benzopyran-7-yl methanesulfonate
Formula:	C18 H16 O5 S
SMILES:	c23OC(=O)C(Cc1ccccc1)=C(C)c2ccc(c3)OS(C)(=O)=O
InChi:	InChI=1S/C18H16O5S/c1-12-15-9-8-14(23-24(2,20)21)11-17(15)22-18(19)16(12)10-13-6-4-3-5-7-13/h3-9,11H,10H2,1-2H3
Definition date:	2016-08-03
Last modified:	2017-03-03
Release date:	2017-03-08
Identifier:	3-benzyl-4-methyl-2-oxo-2H-1-benzopyran-7-yl methanesulfonate

6ZW

6ZW
Name:	7-(diethylamino)-4-methyl-2H-1-benzopyran-2-one
Formula:	C14 H17 N O2
SMILES:	O=C2Oc1cc(ccc1C(=C2)C)N(CC)CC
InChi:	InChI=1S/C14H17NO2/c1-4-15(5-2)11-6-7-12-10(3)8-14(16)17-13(12)9-11/h6-9H,4-5H2,1-3H3
Definition date:	2016-08-03
Last modified:	2017-03-03
Release date:	2017-03-08
Identifier:	7-(diethylamino)-4-methyl-2H-1-benzopyran-2-one

6ZY

6ZY
Name:	2,3,5-trimethyl-6-[3-oxo-3-(piperidin-1-yl)propyl]-7H-furo[3,2-g][1]benzopyran-7-one
Formula:	C22 H25 N O4
SMILES:	C2(=O)C(CCC(=O)N1CCCCC1)=C(c3c(O2)cc4c(c3)c(c(o4)C)C)C
InChi:	InChI=1S/C22H25NO4/c1-13-15(3)26-19-12-20-18(11-17(13)19)14(2)16(22(25)27-20)7-8-21(24)23-9-5-4-6-10-23/h11-12H,4-10H2,1-3H3
Definition date:	2016-08-03
Last modified:	2017-03-03
Release date:	2017-03-08
Identifier:	2,3,5-trimethyl-6-[3-oxo-3-(piperidin-1-yl)propyl]-7H-furo[3,2-g][1]benzopyran-7-one

759

759
Name:	(2~{S},4~{R})-1-[(2~{S})-2-[2-[2-[2-[2-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
Formula:	C49 H62 Cl N9 O8 S2
SMILES:	CC1=C(SCN1)c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=O)[CH](NC(=O)COCCOCCOCCNC(=O)C[CH]4N=C(c5ccc(Cl)cc5)c6c(C)c(C)sc6n7c(C)nnc47)C(C)(C)C)cc2
InChi:	InChI=1S/C49H62ClN9O8S2/c1-28-30(3)69-48-41(28)42(33-12-14-35(50)15-13-33)54-37(45-57-56-31(4)59(45)48)23-39(61)51-16-17-65-18-19-66-20-21-67-26-40(62)55-44(49(5,6)7)47(64)58-25-36(60)22-38(58)46(63)52-24-32-8-10-34(11-9-32)43-29(2)53-27-68-43/h8-15,36-38,44,53,60H,16-27H2,1-7H3,(H,51,61)(H,52,63)(H,55,62)/t36-,37+,38+,44-/m1/s1
Definition date:	2016-08-26
Last modified:	2017-03-03
Release date:	2017-03-08
Identifier:	(2~{S},4~{R})-1-[(2~{S})-2-[2-[2-[2-[2-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide

6GF

6GF
Name:	6-(4-methoxyphenyl)-N~4~,N~4~-bis[(pyridin-2-yl)methyl]pyrimidine-2,4-diamine
Formula:	C23 H22 N6 O
SMILES:	c4(N(Cc1ncccc1)Cc2ccccn2)cc(c3ccc(OC)cc3)nc(n4)N
InChi:	InChI=1S/C23H22N6O/c1-30-20-10-8-17(9-11-20)21-14-22(28-23(24)27-21)29(15-18-6-2-4-12-25-18)16-19-7-3-5-13-26-19/h2-14H,15-16H2,1H3,(H2,24,27,28)
Definition date:	2016-04-06
Last modified:	2017-03-03
Release date:	2017-03-08
Identifier:	6-(4-methoxyphenyl)-N~4~,N~4~-bis[(pyridin-2-yl)methyl]pyrimidine-2,4-diamine

6GH

6GH
Name:	N~4~,N~4~-bis[(pyridin-2-yl)methyl]-6-(thiophen-3-yl)pyrimidine-2,4-diamine
Formula:	C20 H18 N6 S
SMILES:	c4c(CN(c2cc(c1ccsc1)nc(n2)N)Cc3ccccn3)nccc4
InChi:	InChI=1S/C20H18N6S/c21-20-24-18(15-7-10-27-14-15)11-19(25-20)26(12-16-5-1-3-8-22-16)13-17-6-2-4-9-23-17/h1-11,14H,12-13H2,(H2,21,24,25)
Definition date:	2016-04-06
Last modified:	2017-03-03
Release date:	2017-03-08
Identifier:	N~4~,N~4~-bis[(pyridin-2-yl)methyl]-6-(thiophen-3-yl)pyrimidine-2,4-diamine

6GK

6GK
Name:	6-(2-methoxyphenyl)-N~4~,N~4~-bis[(pyridin-2-yl)methyl]pyrimidine-2,4-diamine
Formula:	C23 H22 N6 O
SMILES:	c2(cc(c1c(OC)cccc1)nc(n2)N)N(Cc3ncccc3)Cc4ncccc4
InChi:	InChI=1S/C23H22N6O/c1-30-21-11-3-2-10-19(21)20-14-22(28-23(24)27-20)29(15-17-8-4-6-12-25-17)16-18-9-5-7-13-26-18/h2-14H,15-16H2,1H3,(H2,24,27,28)
Definition date:	2016-04-06
Last modified:	2017-03-03
Release date:	2017-03-08
Identifier:	6-(2-methoxyphenyl)-N~4~,N~4~-bis[(pyridin-2-yl)methyl]pyrimidine-2,4-diamine

6GM

6GM
Name:	4-(2-amino-6-{bis[(pyridin-2-yl)methyl]amino}pyrimidin-4-yl)phenol
Formula:	C22 H20 N6 O
SMILES:	c1cc(ccc1c2nc(N)nc(c2)N(Cc3ccccn3)Cc4ccccn4)O
InChi:	InChI=1S/C22H20N6O/c23-22-26-20(16-7-9-19(29)10-8-16)13-21(27-22)28(14-17-5-1-3-11-24-17)15-18-6-2-4-12-25-18/h1-13,29H,14-15H2,(H2,23,26,27)
Definition date:	2016-04-06
Last modified:	2017-03-03
Release date:	2017-03-08
Identifier:	4-(2-amino-6-{bis[(pyridin-2-yl)methyl]amino}pyrimidin-4-yl)phenol

6RB

6RB
Name:	1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-~{N}-(phenylmethyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-3-carboxamide
Formula:	C28 H30 N4 O3
SMILES:	COc1ccc(CN2CCc3n(CCO)nc(C(=O)NCc4ccccc4)c3C2)c5ccccc15
InChi:	InChI=1S/C28H30N4O3/c1-35-26-12-11-21(22-9-5-6-10-23(22)26)18-31-14-13-25-24(19-31)27(30-32(25)15-16-33)28(34)29-17-20-7-3-2-4-8-20/h2-12,33H,13-19H2,1H3,(H,29,34)
Definition date:	2016-06-07
Last modified:	2017-03-03
Release date:	2017-03-08
Identifier:	1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-~{N}-(phenylmethyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-3-carboxamide

6RD

6RD
Name:	5-(1~{H}-indol-3-ylmethyl)-1-methyl-~{N}-(naphthalen-1-ylmethyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-3-carboxamide
Formula:	C28 H27 N5 O
SMILES:	Cn1nc(C(=O)NCc2cccc3ccccc23)c4CN(CCc14)Cc5c[nH]c6ccccc56
InChi:	InChI=1S/C28H27N5O/c1-32-26-13-14-33(17-21-16-29-25-12-5-4-11-23(21)25)18-24(26)27(31-32)28(34)30-15-20-9-6-8-19-7-2-3-10-22(19)20/h2-12,16,29H,13-15,17-18H2,1H3,(H,30,34)
Definition date:	2016-06-07
Last modified:	2017-03-03
Release date:	2017-03-08
Identifier:	5-(1~{H}-indol-3-ylmethyl)-1-methyl-~{N}-(naphthalen-1-ylmethyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-3-carboxamide

8LA

8LA
Name:	N-[4-chloro-3-(alpha-D-ribofuranosyloxy)phenyl]-N'-{2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}urea
Formula:	C24 H29 Cl N2 O6
SMILES:	c3(C(C)(C)NC(=O)Nc1ccc(c(c1)OC2C(O)C(O)C(CO)O2)Cl)cccc(c3)/C(C)=C
InChi:	InChI=1S/C24H29ClN2O6/c1-13(2)14-6-5-7-15(10-14)24(3,4)27-23(31)26-16-8-9-17(25)18(11-16)32-22-21(30)20(29)19(12-28)33-22/h5-11,19-22,28-30H,1,12H2,2-4H3,(H2,26,27,31)/t19-,20-,21-,22+/m1/s1
Definition date:	2017-02-13
Last modified:	2017-03-03
Release date:	2017-03-08
Identifier:	N-[4-chloro-3-(alpha-D-ribofuranosyloxy)phenyl]-N'-{2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}urea

8N1

8N1
Name:	N-{2-chloro-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]phenyl}-beta-D-xylofuranosylamine
Formula:	C24 H30 Cl N3 O5
SMILES:	c1(cccc(c1)C(=C)C)C(C)(C)NC(Nc2ccc(c(c2)NC3OC(C(C3O)O)CO)Cl)=O
InChi:	InChI=1S/C24H30ClN3O5/c1-13(2)14-6-5-7-15(10-14)24(3,4)28-23(32)26-16-8-9-17(25)18(11-16)27-22-21(31)20(30)19(12-29)33-22/h5-11,19-22,27,29-31H,1,12H2,2-4H3,(H2,26,28,32)/t19-,20+,21-,22-/m1/s1
Definition date:	2017-02-20
Last modified:	2017-03-03
Release date:	2017-03-08
Identifier:	N-{2-chloro-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]phenyl}-beta-D-xylofuranosylamine

8OS

8OS
Name:	5'-O-[(S)-hydroxy(4-methyl-1H-imidazol-5-yl)phosphoryl]guanosine
Formula:	C14 H18 N7 O7 P
SMILES:	O=C1NC(N)=Nc2c1ncn2C3OC(C(C3O)O)COP(c4ncnc4C)(O)=O
InChi:	InChI=1S/C14H18N7O7P/c1-5-12(17-3-16-5)29(25,26)27-2-6-8(22)9(23)13(28-6)21-4-18-7-10(21)19-14(15)20-11(7)24/h3-4,6,8-9,13,22-23H,2H2,1H3,(H,16,17)(H,25,26)(H3,15,19,20,24)/t6-,8-,9-,13-/m1/s1
Definition date:	2017-02-22
Last modified:	2017-03-03
Release date:	2017-03-08
Identifier:	5'-O-[(S)-hydroxy(4-methyl-1H-imidazol-5-yl)phosphoryl]guanosine

8OY

8OY
Name:	4-{[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino}-3-(phenylamino)benzoic acid
Formula:	C26 H27 N3 O3
SMILES:	O=C(Nc1c(cc(cc1)C(O)=O)Nc2ccccc2)c4nc(CC3CCCCC3)ccc4
InChi:	InChI=1S/C26H27N3O3/c30-25(23-13-7-12-21(28-23)16-18-8-3-1-4-9-18)29-22-15-14-19(26(31)32)17-24(22)27-20-10-5-2-6-11-20/h2,5-7,10-15,17-18,27H,1,3-4,8-9,16H2,(H,29,30)(H,31,32)
Definition date:	2017-02-23
Last modified:	2017-03-03
Release date:	2017-03-08
Identifier:	4-{[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino}-3-(phenylamino)benzoic acid

8PM

8PM
Name:	N~2~-{[7-(dimethylamino)-2,1,3-benzothiadiazol-4-yl]sulfonyl}-N-hexyl-N~2~-methylglycinamide
Formula:	C17 H27 N5 O3 S2
SMILES:	c1(c2c(c(N(C)C)cc1)nsn2)S(=O)(N(C)CC(NCCCCCC)=O)=O
InChi:	InChI=1S/C17H27N5O3S2/c1-5-6-7-8-11-18-15(23)12-22(4)27(24,25)14-10-9-13(21(2)3)16-17(14)20-26-19-16/h9-10H,5-8,11-12H2,1-4H3,(H,18,23)
Definition date:	2017-02-26
Last modified:	2017-03-03
Release date:	2017-03-08
Identifier:	N~2~-{[7-(dimethylamino)-2,1,3-benzothiadiazol-4-yl]sulfonyl}-N-hexyl-N~2~-methylglycinamide

8QG

8QG
Name:	4-(5-chlorothiophen-2-yl)-1H-pyrazole
Formula:	C7 H5 Cl N2 S
SMILES:	c1nncc1c2ccc(Cl)s2
InChi:	InChI=1S/C7H5ClN2S/c8-7-2-1-6(11-7)5-3-9-10-4-5/h1-4H,(H,9,10)
Definition date:	2017-03-01
Last modified:	2017-03-03
Release date:	2017-03-08
Identifier:	4-(5-chlorothiophen-2-yl)-1H-pyrazole

CEF

CEF
Name:	CEFOTAXIME, C3' cleaved, open, bound form
Formula:	C14 H15 N5 O5 S2
SMILES:	CON=C(C(=O)N[CH](C=O)[CH]1SCC(=C)C(=N1)C(O)=O)c2csc(N)n2
InChi:	InChI=1S/C14H15N5O5S2/c1-6-4-25-12(18-9(6)13(22)23)7(3-20)16-11(21)10(19-24-2)8-5-26-14(15)17-8/h3,5,7,12H,1,4H2,2H3,(H2,15,17)(H,16,21)(H,22,23)/b19-10-/t7-,12-/m1/s1
Definition date:	1999-07-08
Last modified:	2017-03-02
Identifier:	2-[1-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-2-oxidanylidene-ethyl]-5-methylidene-2H-1,3-thiazine-4-carboxylic acid

QUJ

QUJ
Name:	8-azanyl-4-(2-methylpropoxy)quinoline-2-carboxylic acid
Formula:	C14 H16 N2 O3
SMILES:	CC(C)COc1cc(nc2c(N)cccc12)C(O)=O
InChi:	InChI=1S/C14H16N2O3/c1-8(2)7-19-12-6-11(14(17)18)16-13-9(12)4-3-5-10(13)15/h3-6,8H,7,15H2,1-2H3,(H,17,18)
Definition date:	2016-05-24
Last modified:	2017-02-24
Release date:	2017-03-01
Identifier:	8-azanyl-4-(2-methylpropoxy)quinoline-2-carboxylic acid

QVS

QVS
Name:	8-azanyl-4-oxidanyl-quinoline-2-carboxylic acid
Formula:	C10 H8 N2 O3
SMILES:	Nc1cccc2c(O)cc(nc12)C(O)=O
InChi:	InChI=1S/C10H8N2O3/c11-6-3-1-2-5-8(13)4-7(10(14)15)12-9(5)6/h1-4H,11H2,(H,12,13)(H,14,15)
Definition date:	2016-05-24
Last modified:	2017-02-24
Release date:	2017-03-01
Identifier:	8-azanyl-4-oxidanyl-quinoline-2-carboxylic acid

YMZ

YMZ
Name:	Mefloquine
Formula:	C17 H16 F6 N2 O
SMILES:	O[CH]([CH]1CCCCN1)c2cc(nc3c2cccc3C(F)(F)F)C(F)(F)F
InChi:	InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15+/m0/s1
Definition date:	2017-01-30
Last modified:	2017-02-24
Release date:	2017-03-01
Identifier:	(~{R})-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2~{S})-piperidin-2-yl]methanol

OIA

OIA
Name:	[(3S)-2-oxo-2,3-dihydro-1H-indol-3-yl]acetic acid
Formula:	C10 H9 N O3
SMILES:	OC(=O)CC2c1ccccc1NC2=O
InChi:	InChI=1S/C10H9NO3/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4,7H,5H2,(H,11,14)(H,12,13)/t7-/m0/s1
Definition date:	2016-04-25
Last modified:	2017-02-24
Release date:	2017-03-01
Identifier:	[(3S)-2-oxo-2,3-dihydro-1H-indol-3-yl]acetic acid

TI8

TI8
Name:	3-[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-[(4-chlorophenyl)methylamino]purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]propyl prop-2-enoate
Formula:	C22 H25 Cl N6 O5
SMILES:	Nc1ncnc2n([CH]3O[CH](CCCOC(=O)C=C)[CH](O)[CH]3O)c(NCc4ccc(Cl)cc4)nc12
InChi:	InChI=1S/C22H25ClN6O5/c1-2-15(30)33-9-3-4-14-17(31)18(32)21(34-14)29-20-16(19(24)26-11-27-20)28-22(29)25-10-12-5-7-13(23)8-6-12/h2,5-8,11,14,17-18,21,31-32H,1,3-4,9-10H2,(H,25,28)(H2,24,26,27)/t14-,17-,18-,21-/m1/s1
Definition date:	2016-12-05
Last modified:	2017-02-24
Release date:	2017-03-01
Identifier:	3-[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-[(4-chlorophenyl)methylamino]purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]propyl prop-2-enoate

83M

83M
Name:	N-[(1R)-1-{(6S)-6-[(2-amino-2-oxoethyl)carbamoyl]-1,4,5,6-tetrahydropyrimidin-2-yl}-2-(4-hydroxyphenyl)ethyl]-N~2~-tetradecanoyl-L-glutamine
Formula:	C34 H54 N6 O7
SMILES:	C(CCCCCCCC(NC(C(=O)O)CCC(=O)NC(Cc1ccc(O)cc1)C=2NC(C(NCC(N)=O)=O)CCN=2)=O)CCCCC
InChi:	InChI=1S/C34H54N6O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-30(43)38-27(34(46)47)18-19-31(44)39-28(22-24-14-16-25(41)17-15-24)32-36-21-20-26(40-32)33(45)37-23-29(35)42/h14-17,26-28,41H,2-13,18-23H2,1H3,(H2,35,42)(H,36,40)(H,37,45)(H,38,43)(H,39,44)(H,46,47)/t26-,27-,28+/m0/s1
Definition date:	2016-12-21
Last modified:	2017-02-24
Release date:	2017-03-01
Identifier:	N-[(1R)-1-{(6S)-6-[(2-amino-2-oxoethyl)carbamoyl]-1,4,5,6-tetrahydropyrimidin-2-yl}-2-(4-hydroxyphenyl)ethyl]-N~2~-tetradecanoyl-L-glutamine

7AK

7AK
Name:	(+)-Discodermolide
Formula:	C33 H55 N O8
SMILES:	C[CH](CC(C)=C[CH](C)[CH](O)[CH](C)C=C[CH](O)C[CH]1OC(=O)[CH](C)[CH](O)[CH]1C)[CH](O)[CH](C)[CH](OC(N)=O)[CH](C)C=CC=C
InChi:	InChI=1S/C33H55NO8/c1-10-11-12-20(4)31(42-33(34)40)24(8)29(37)22(6)16-18(2)15-21(5)28(36)19(3)13-14-26(35)17-27-23(7)30(38)25(9)32(39)41-27/h10-15,19-31,35-38H,1,16-17H2,2-9H3,(H2,34,40)/b12-11-,14-13-,18-15-/t19-,20-,21-,22-,23-,24-,25+,26+,27-,28-,29+,30-,31-/m0/s1
Definition date:	2016-09-23
Last modified:	2017-02-24
Release date:	2017-03-01
Identifier:	[(3~{Z},5~{S},6~{S},7~{S},8~{R},9~{S},11~{Z},13~{S},14~{S},15~{S},16~{Z},18~{S})-19-[(2~{S},3~{R},4~{S},5~{R})-3,5-dimethyl-4-oxidanyl-6-oxidanylidene-oxan-2-yl]-5,7,9,11,13,15-hexamethyl-8,14,18-tris(oxidanyl)nonadeca-1,3,11,16-tetraen-6-yl] carbamate

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