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2JV

2JV
Name:	N-(8-aminopyren-1-yl)-2'-deoxy-5'-O-(trihydroxy-lambda~5~-phosphanyl)guanosine
Formula:	C26 H25 N6 O7 P
SMILES:	O=C5c6ncn(c6N=C(Nc4c1c3c2c(cc1)c(N)ccc2ccc3cc4)N5)C7OC(C(O)C7)COP(O)(O)O
InChi:	InChI=1S/C26H25N6O7P/c27-16-7-3-12-1-2-13-4-8-17(15-6-5-14(16)21(12)22(13)15)29-26-30-24-23(25(34)31-26)28-11-32(24)20-9-18(33)19(39-20)10-38-40(35,36)37/h1-8,11,18-20,33,35-37,40H,9-10,27H2,(H2,29,30,31,34)/t18-,19+,20+/m0/s1
Definition date:	2013-11-12
Last modified:	2015-09-11
Release date:	2015-09-16
Identifier:	N-(8-aminopyren-1-yl)-2'-deoxy-5'-O-(trihydroxy-lambda~5~-phosphanyl)guanosine

4JW

4JW
Name:	(2S)-N-methyl-N-phenyl-2,3-dihydro-1,4-benzodioxine-2-carboxamide
Formula:	C16 H15 N O3
SMILES:	c1ccc(cc1)N(C(=O)C3COc2ccccc2O3)C
InChi:	InChI=1S/C16H15NO3/c1-17(12-7-3-2-4-8-12)16(18)15-11-19-13-9-5-6-10-14(13)20-15/h2-10,15H,11H2,1H3/t15-/m0/s1
Definition date:	2015-03-24
Last modified:	2015-09-11
Release date:	2015-09-16
Identifier:	(2S)-N-methyl-N-phenyl-2,3-dihydro-1,4-benzodioxine-2-carboxamide

4K2

4K2
Name:	quinolin-8-yl piperidine-1-carboxylate
Formula:	C15 H16 N2 O2
SMILES:	c2cc1cccnc1c(c2)OC(=O)N3CCCCC3
InChi:	InChI=1S/C15H16N2O2/c18-15(17-10-2-1-3-11-17)19-13-8-4-6-12-7-5-9-16-14(12)13/h4-9H,1-3,10-11H2
Definition date:	2015-03-25
Last modified:	2015-09-11
Release date:	2015-09-16
Identifier:	quinolin-8-yl piperidine-1-carboxylate

4K3

4K3
Name:	N-phenyl-3-sulfanylpropanamide
Formula:	C9 H11 N O S
SMILES:	c1ccc(cc1)NC(CCS)=O
InChi:	InChI=1S/C9H11NOS/c11-9(6-7-12)10-8-4-2-1-3-5-8/h1-5,12H,6-7H2,(H,10,11)
Definition date:	2015-03-25
Last modified:	2015-09-11
Release date:	2015-09-16
Identifier:	N-phenyl-3-sulfanylpropanamide

4LE

4LE
Name:	(2R)-2-chloro-2-(difluoromethoxy)-1,1,1-trifluoroethane
Formula:	C3 H2 Cl F5 O
SMILES:	(1R)-1-chloro-2,2,2-trifluoroethyl difluoromethyl ether
InChi:	InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H/t1-/m0/s1
Definition date:	2015-04-10
Last modified:	2015-09-11
Release date:	2015-09-16
Identifier:	(2R)-2-chloro-2-(difluoromethoxy)-1,1,1-trifluoroethane

4OO

4OO
Name:	4-triaza-1,2-dien-2-ium-1-yl-L-phenylalanine
Formula:	C9 H11 N4 O2
SMILES:	N(=[N+]=N)c1ccc(CC(C(O)=O)N)cc1
InChi:	InChI=1S/C9H10N4O2/c10-8(9(14)15)5-6-1-3-7(4-2-6)12-13-11/h1-4,8,11H,5,10H2/p+1/t8-/m0/s1
Definition date:	2015-04-29
Last modified:	2015-09-11
Release date:	2015-09-16
Identifier:	4-triaza-1,2-dien-2-ium-1-yl-L-phenylalanine

DF4

DF4
Name:	(3R,4R,5R,6R)-5-(acetylamino)-3-fluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4,5,6-tetrahydropyranium-2-carboxylate
Formula:	C11 H16 F N O8
SMILES:	[O-]C(=O)C1=[O+]C(C(NC(=O)C)C(O)C1F)C(O)C(O)CO
InChi:	InChI=1S/C11H16FNO8/c1-3(15)13-6-8(18)5(12)9(11(19)20)21-10(6)7(17)4(16)2-14/h4-8,10,14,16-18H,2H2,1H3,(H-,13,15,19,20)/t4-,5-,6-,7-,8+,10-/m1/s1
Definition date:	2014-12-05
Last modified:	2015-09-11
Release date:	2015-09-16
Identifier:	(3R,4R,5R,6R)-5-(acetylamino)-3-fluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4,5,6-tetrahydropyranium-2-carboxylate (non-preferred name)

59K

59K
Name:	4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
Formula:	C15 H15 F3 N6 S2
SMILES:	c12ncnc(c1cc(CC(F)(F)F)s2)N3CCN(CC3)c4nnc(s4)C
InChi:	InChI=1S/C15H15F3N6S2/c1-9-21-22-14(25-9)24-4-2-23(3-5-24)12-11-6-10(7-15(16,17)18)26-13(11)20-8-19-12/h6,8H,2-5,7H2,1H3
Definition date:	2015-08-27
Last modified:	2015-09-04
Release date:	2015-09-09
Identifier:	4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

3MJ

3MJ
Name:	1-(3,4,5-trihydroxyphenyl)dodecan-1-one
Formula:	C18 H28 O4
SMILES:	O=C(c1cc(O)c(O)c(O)c1)CCCCCCCCCCC
InChi:	InChI=1S/C18H28O4/c1-2-3-4-5-6-7-8-9-10-11-15(19)14-12-16(20)18(22)17(21)13-14/h12-13,20-22H,2-11H2,1H3
Definition date:	2014-09-24
Last modified:	2015-09-04
Release date:	2015-09-09
Identifier:	1-(3,4,5-trihydroxyphenyl)dodecan-1-one

3MX

3MX
Name:	1-(3,4,5-trihydroxyphenyl)decan-1-one
Formula:	C16 H24 O4
SMILES:	O=C(c1cc(O)c(O)c(O)c1)CCCCCCCCC
InChi:	InChI=1S/C16H24O4/c1-2-3-4-5-6-7-8-9-13(17)12-10-14(18)16(20)15(19)11-12/h10-11,18-20H,2-9H2,1H3
Definition date:	2014-09-25
Last modified:	2015-09-04
Release date:	2015-09-09
Identifier:	1-(3,4,5-trihydroxyphenyl)decan-1-one

3MZ

3MZ
Name:	1-(2,3,4-trihydroxyphenyl)nonan-1-one
Formula:	C15 H22 O4
SMILES:	O=C(c1c(O)c(O)c(O)cc1)CCCCCCCC
InChi:	InChI=1S/C15H22O4/c1-2-3-4-5-6-7-8-12(16)11-9-10-13(17)15(19)14(11)18/h9-10,17-19H,2-8H2,1H3
Definition date:	2014-09-24
Last modified:	2015-09-04
Release date:	2015-09-09
Identifier:	1-(2,3,4-trihydroxyphenyl)nonan-1-one

3N0

3N0
Name:	1-(3,4,5-trihydroxyphenyl)hexan-1-one
Formula:	C12 H16 O4
SMILES:	O=C(c1cc(O)c(O)c(O)c1)CCCCC
InChi:	InChI=1S/C12H16O4/c1-2-3-4-5-9(13)8-6-10(14)12(16)11(15)7-8/h6-7,14-16H,2-5H2,1H3
Definition date:	2014-09-25
Last modified:	2015-09-04
Release date:	2015-09-09
Identifier:	1-(3,4,5-trihydroxyphenyl)hexan-1-one

3NB

3NB
Name:	1-(3,4,5-trihydroxyphenyl)octan-1-one
Formula:	C14 H20 O4
SMILES:	O=C(c1cc(O)c(O)c(O)c1)CCCCCCC
InChi:	InChI=1S/C14H20O4/c1-2-3-4-5-6-7-11(15)10-8-12(16)14(18)13(17)9-10/h8-9,16-18H,2-7H2,1H3
Definition date:	2014-09-26
Last modified:	2015-09-04
Release date:	2015-09-09
Identifier:	1-(3,4,5-trihydroxyphenyl)octan-1-one

3WF

3WF
Name:	Ethinyl estradiol
Formula:	C20 H24 O2
SMILES:	Oc1cc4c(cc1)C3CCC2(C(CCC2(C#C)O)C3CC4)C
InChi:	InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1
Definition date:	2014-11-26
Last modified:	2015-09-04
Release date:	2015-09-09
Identifier:	(9beta,13alpha,14beta,17alpha)-17-ethynylestra-1(10),2,4-triene-3,17-diol

3WG

3WG
Name:	Trans-nonachlor
Formula:	C10 H5 Cl9
SMILES:	ClC2=C(Cl)C3(Cl)C1C(Cl)C(Cl)C(Cl)C1C2(Cl)C3(Cl)Cl
InChi:	InChI=1S/C10H5Cl9/c11-3-1-2(4(12)5(3)13)9(17)7(15)6(14)8(1,16)10(9,18)19/h1-5H/t1-,2+,3+,4-,5-,8+,9-
Definition date:	2014-11-26
Last modified:	2015-09-04
Release date:	2015-09-09
Identifier:	(1R,2r,3S,3aR,4S,7R,7aS)-1,2,3,4,5,6,7,8,8-nonachloro-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoindene

3Y2

3Y2
Name:	2-amino-4-chloro-N-(1-{[(2E)-2-iminoethyl]carbamoyl}cyclohexyl)benzamide
Formula:	C16 H21 Cl N4 O2
SMILES:	O=C(NC1(C(=O)NCC=[N@H])CCCCC1)c2ccc(Cl)cc2N
InChi:	InChI=1S/C16H21ClN4O2/c17-11-4-5-12(13(19)10-11)14(22)21-16(6-2-1-3-7-16)15(23)20-9-8-18/h4-5,8,10,18H,1-3,6-7,9,19H2,(H,20,23)(H,21,22)/b18-8+
Definition date:	2014-12-09
Last modified:	2015-09-04
Release date:	2015-09-09
Identifier:	2-amino-4-chloro-N-(1-{[(2E)-2-iminoethyl]carbamoyl}cyclohexyl)benzamide

407

407
Name:	N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-D-alaninamide
Formula:	C10 H13 F N2 O4 S
SMILES:	Fc1c(cc(cc1)S(=O)(=O)NC(C(=O)NO)C)C
InChi:	InChI=1S/C10H13FN2O4S/c1-6-5-8(3-4-9(6)11)18(16,17)13-7(2)10(14)12-15/h3-5,7,13,15H,1-2H3,(H,12,14)/t7-/m1/s1
Definition date:	2014-09-16
Last modified:	2015-09-04
Release date:	2015-09-09
Identifier:	N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-D-alaninamide

4UX

4UX
Name:	(3R,3aS,4R,6aR)-4-(methylamino)hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
Formula:	C28 H40 N4 O7 S
SMILES:	Nc1ccc(cc1)S(=O)(N(CC(C(Cc2ccccc2)NC(=O)OC4C3C(COC3OC4)NC)O)CC(C)C)=O
InChi:	InChI=1S/C28H40N4O7S/c1-18(2)14-32(40(35,36)21-11-9-20(29)10-12-21)15-24(33)22(13-19-7-5-4-6-8-19)31-28(34)39-25-17-38-27-26(25)23(30-3)16-37-27/h4-12,18,22-27,30,33H,13-17,29H2,1-3H3,(H,31,34)/t22-,23-,24+,25-,26-,27+/m0/s1
Definition date:	2015-06-02
Last modified:	2015-09-04
Release date:	2015-09-09
Identifier:	(3R,3aS,4R,6aR)-4-(methylamino)hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate

4UY

4UY
Name:	(3R,3aS,4R,6aR)-4-(methylamino)hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
Formula:	C29 H41 N3 O8 S
SMILES:	c1(ccc(cc1)S(=O)(N(CC(C)C)CC(O)C(NC(OC2COC3OCC(C23)NC)=O)Cc4ccccc4)=O)OC
InChi:	InChI=1S/C29H41N3O8S/c1-19(2)15-32(41(35,36)22-12-10-21(37-4)11-13-22)16-25(33)23(14-20-8-6-5-7-9-20)31-29(34)40-26-18-39-28-27(26)24(30-3)17-38-28/h5-13,19,23-28,30,33H,14-18H2,1-4H3,(H,31,34)/t23-,24-,25+,26-,27-,28+/m0/s1
Definition date:	2015-06-02
Last modified:	2015-09-04
Release date:	2015-09-09
Identifier:	(3R,3aS,4R,6aR)-4-(methylamino)hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate

4VF

4VF
Name:	2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-7-[2-(tetrahydro-2H-pyran-4-ylamino)pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1(2H)-one
Formula:	C24 H26 Cl N5 O3
SMILES:	c32n(CCN(C(CO)c1cc(ccc1)Cl)C2=O)cc(c3)c5nc(NC4CCOCC4)ncc5
InChi:	InChI=1S/C24H26ClN5O3/c25-18-3-1-2-16(12-18)22(15-31)30-9-8-29-14-17(13-21(29)23(30)32)20-4-7-26-24(28-20)27-19-5-10-33-11-6-19/h1-4,7,12-14,19,22,31H,5-6,8-11,15H2,(H,26,27,28)/t22-/m1/s1
Definition date:	2015-06-05
Last modified:	2015-09-04
Release date:	2015-09-09
Identifier:	2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-7-[2-(tetrahydro-2H-pyran-4-ylamino)pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1(2H)-one

4VG

4VG
Name:	2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-[2-(tetrahydro-2H-pyran-4-ylamino)pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-1-one
Formula:	C25 H28 Cl N5 O3
SMILES:	c15n(CCCN(C1=O)C(CO)c2cc(ccc2)Cl)cc(c4nc(NC3CCOCC3)ncc4)c5
InChi:	InChI=1S/C25H28ClN5O3/c26-19-4-1-3-17(13-19)23(16-32)31-10-2-9-30-15-18(14-22(30)24(31)33)21-5-8-27-25(29-21)28-20-6-11-34-12-7-20/h1,3-5,8,13-15,20,23,32H,2,6-7,9-12,16H2,(H,27,28,29)/t23-/m1/s1
Definition date:	2015-06-05
Last modified:	2015-09-04
Release date:	2015-09-09
Identifier:	2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-[2-(tetrahydro-2H-pyran-4-ylamino)pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-1-one

4VJ

4VJ
Name:	2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-(2-{[(1S,3R)-3-hydroxycyclopentyl]amino}pyrimidin-4-yl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-1-one
Formula:	C25 H28 Cl N5 O3
SMILES:	O=C4N(CCCn3cc(c2nc(NC1CCC(C1)O)ncc2)cc34)C(CO)c5cc(ccc5)Cl
InChi:	InChI=1S/C25H28ClN5O3/c26-18-4-1-3-16(11-18)23(15-32)31-10-2-9-30-14-17(12-22(30)24(31)34)21-7-8-27-25(29-21)28-19-5-6-20(33)13-19/h1,3-4,7-8,11-12,14,19-20,23,32-33H,2,5-6,9-10,13,15H2,(H,27,28,29)/t19-,20+,23+/m0/s1
Definition date:	2015-06-05
Last modified:	2015-09-04
Release date:	2015-09-09
Identifier:	2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-(2-{[(1S,3R)-3-hydroxycyclopentyl]amino}pyrimidin-4-yl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-1-one

4VV

4VV
Name:	(Z,Z)-[heptane-1,7-diylbis(1H-imidazol-1-yl-2-ylidene)]bis(N-hydroxymethanamine)
Formula:	C15 H26 N6 O2
SMILES:	C(CCCCCCN1CC=NC1=[C@H]NO)N2CC=NC2=C/NO
InChi:	InChI=1S/C15H26N6O2/c22-18-12-14-16-6-10-20(14)8-4-2-1-3-5-9-21-11-7-17-15(21)13-19-23/h6-7,12-13,18-19,22-23H,1-5,8-11H2/b14-12+,15-13+
Definition date:	2015-06-08
Last modified:	2015-09-04
Release date:	2015-09-09
Identifier:	(Z,Z)-[heptane-1,7-diylbis(1H-imidazol-1-yl-2-ylidene)]bis(N-hydroxymethanamine)

4ZW

4ZW
Name:	2-oxidanylidene-N-piperidin-4-yl-1,3-dihydroindole-5-carboxamide
Formula:	C14 H17 N3 O2
SMILES:	O=C1Cc2cc(ccc2N1)C(=O)NC3CCNCC3
InChi:	InChI=1S/C14H17N3O2/c18-13-8-10-7-9(1-2-12(10)17-13)14(19)16-11-3-5-15-6-4-11/h1-2,7,11,15H,3-6,8H2,(H,16,19)(H,17,18)
Definition date:	2015-07-02
Last modified:	2015-09-04
Release date:	2015-09-09
Identifier:	2-oxidanylidene-N-piperidin-4-yl-1,3-dihydroindole-5-carboxamide

4ZX

4ZX
Name:	6-chloranyl-2-oxidanylidene-N-[(1S,5R)-8-[4-[(phenylmethyl)amino]piperidin-1-yl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide
Formula:	C28 H34 Cl N5 O4 S
SMILES:	Clc1cc2NC(=O)Cc2cc1C(=O)N[CH]3C[CH]4CC[CH](C3)N4[S](=O)(=O)N5CC[CH](CC5)NCc6ccccc6
InChi:	InChI=1S/C28H34ClN5O4S/c29-25-16-26-19(13-27(35)32-26)12-24(25)28(36)31-21-14-22-6-7-23(15-21)34(22)39(37,38)33-10-8-20(9-11-33)30-17-18-4-2-1-3-5-18/h1-5,12,16,20-23,30H,6-11,13-15,17H2,(H,31,36)(H,32,35)/t21-,22+,23-
Definition date:	2015-07-02
Last modified:	2015-09-04
Release date:	2015-09-09
Identifier:	6-chloranyl-2-oxidanylidene-N-[(1S,5R)-8-[4-[(phenylmethyl)amino]piperidin-1-yl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide

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