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K2D
K2D
Name:(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1-benzyl-3-{(2-ethylbutyl)[(4-methoxyphenyl)sulfonyl]amino}-2-hydroxypropyl]carbamate
Formula:C30 H42 N2 O8 S
SMILES:O=S(=O)(c1ccc(OC)cc1)N(CC(CC)CC)CC(O)C(NC(=O)OC2COC3OCCC23)Cc4ccccc4
InChi:InChI=1S/C30H42N2O8S/c1-4-21(5-2)18-32(41(35,36)24-13-11-23(37-3)12-14-24)19-27(33)26(17-22-9-7-6-8-10-22)31-30(34)40-28-20-39-29-25(28)15-16-38-29/h6-14,21,25-29,33H,4-5,15-20H2,1-3H3,(H,31,34)/t25-,26-,27+,28-,29+/m0/s1
Definition date:2010-08-04
Last modified:2011-08-05
Identifier:(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{(2-ethylbutyl)[(4-methoxyphenyl)sulfonyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
K2E
K2E
Name:(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-ethylbutyl)amino]-1-benzyl-2-hydroxypropyl}carbamate
Formula:C30 H40 N2 O9 S
SMILES:O=S(=O)(c2cc1OCOc1cc2)N(CC(CC)CC)CC(O)C(NC(=O)OC3COC4OCCC34)Cc5ccccc5
InChi:InChI=1S/C30H40N2O9S/c1-3-20(4-2)16-32(42(35,36)22-10-11-26-27(15-22)40-19-39-26)17-25(33)24(14-21-8-6-5-7-9-21)31-30(34)41-28-18-38-29-23(28)12-13-37-29/h5-11,15,20,23-25,28-29,33H,3-4,12-14,16-19H2,1-2H3,(H,31,34)/t23-,24-,25+,28-,29+/m0/s1
Definition date:2010-08-04
Last modified:2011-08-05
Identifier:(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[(1,3-benzodioxol-5-ylsulfonyl)(2-ethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate
TCH
TCH
Name:TAUROCHOLIC ACID
Formula:C26 H45 N O7 S
SMILES:O=S(=O)(O)CCNC(=O)CCC(C3CCC2C1C(O)CC4CC(O)CCC4(C)C1CC(O)C23C)C
InChi:InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1
Definition date:1999-07-08
Last modified:2011-08-04
Identifier:2-{[(3beta,5beta,7alpha,12alpha,14beta,17alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid
XEG
XEG
Name:(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate
Formula:C22 H18 O10
SMILES:O=C(OC2Cc3c(OC2c1ccc(O)c(O)c1)cc(O)cc3O)c4cc(O)c(O)c(O)c4
InChi:InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m0/s1
Definition date:2011-02-08
Last modified:2011-07-29
Identifier:(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate
Z06
Z06
Name:(3-acetamido-5-carboxy-phenyl)-trihydroxy-boron
Formula:C9 H11 B N O6
SMILES:CC(=O)Nc1cc(cc(c1)[B-](O)(O)O)C(O)=O
InChi:InChI=1S/C9H11BNO6/c1-5(12)11-8-3-6(9(13)14)2-7(4-8)10(15,16)17/h2-4,15-17H,1H3,(H,11,12)(H,13,14)/q-1
Definition date:2010-12-15
Last modified:2011-07-29
Identifier:(3-acetamido-5-carboxy-phenyl)-trihydroxy-boron
Z10
Z10
Name:[(1S)-1-[(2-fluoro-6-phenyl-phenyl)carbonylamino]ethyl]-trihydroxy-boron
Formula:C15 H16 B F N O4
SMILES:C[CH](NC(=O)c1c(F)cccc1c2ccccc2)[B-](O)(O)O
InChi:InChI=1S/C15H16BFNO4/c1-10(16(20,21)22)18-15(19)14-12(8-5-9-13(14)17)11-6-3-2-4-7-11/h2-10,20-22H,1H3,(H,18,19)/q-1/t10-/m1/s1
Definition date:2010-12-15
Last modified:2011-07-29
Identifier:[(1S)-1-[(2-fluoro-6-phenyl-phenyl)carbonylamino]ethyl]-trihydroxy-boron
ZA4
ZA4
Name:[(2-FLUOROPHENYL)CARBONYLAMINO]METHYL-TRIHYDROXY-BORON
Formula:C8 H10 B F N O4
SMILES:O[B-](O)(O)CNC(=O)c1ccccc1F
InChi:InChI=1S/C8H10BFNO4/c10-7-4-2-1-3-6(7)8(12)11-5-9(13,14)15/h1-4,13-15H,5H2,(H,11,12)/q-1
Definition date:2010-12-15
Last modified:2011-07-29
Identifier:[(2-fluorophenyl)carbonylamino]methyl-trihydroxy-boron
ZA5
ZA5
Name:[(2,6-DIFLUOROPHENYL)CARBONYLAMINO]METHYL-TRIHYDROXY-BORON
Formula:C8 H9 B F2 N O4
SMILES:O[B-](O)(O)CNC(=O)c1c(F)cccc1F
InChi:InChI=1S/C8H9BF2NO4/c10-5-2-1-3-6(11)7(5)8(13)12-4-9(14,15)16/h1-3,14-16H,4H2,(H,12,13)/q-1
Definition date:2010-12-15
Last modified:2011-07-29
Identifier:[(2,6-difluorophenyl)carbonylamino]methyl-trihydroxy-boron
ZG1
ZG1
Name:1-ethyl-5-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-oxadiazol-5-yl]-N-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-b]pyridin-4-amine
Formula:C21 H27 N7 O3
SMILES:O=C(N1CCCC1)Cc2nc(on2)c4c(NC3CCOCC3)c5cnn(c5nc4)CC
InChi:InChI=1S/C21H27N7O3/c1-2-28-20-15(13-23-28)19(24-14-5-9-30-10-6-14)16(12-22-20)21-25-17(26-31-21)11-18(29)27-7-3-4-8-27/h12-14H,2-11H2,1H3,(H,22,24)
Definition date:2010-07-29
Last modified:2011-07-29
Identifier:2-{5-[1-ethyl-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridin-5-yl]-1,2,4-oxadiazol-3-yl}-1-(pyrrolidin-1-yl)ethanone
ZG2
ZG2
Name:5-[5-benzyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-oxazol-2-yl]-1-ethyl-N-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-b]pyridin-4-amine
Formula:C29 H34 N6 O3
SMILES:O=C(N1CCCC1)Cc2nc(oc2Cc3ccccc3)c4c(c5c(nc4)n(nc5)CC)NC6CCOCC6
InChi:InChI=1S/C29H34N6O3/c1-2-35-28-22(19-31-35)27(32-21-10-14-37-15-11-21)23(18-30-28)29-33-24(17-26(36)34-12-6-7-13-34)25(38-29)16-20-8-4-3-5-9-20/h3-5,8-9,18-19,21H,2,6-7,10-17H2,1H3,(H,30,32)
Definition date:2010-07-29
Last modified:2011-07-29
Identifier:2-{5-benzyl-2-[1-ethyl-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridin-5-yl]-1,3-oxazol-4-yl}-1-(pyrrolidin-1-yl)ethanone
SKE
SKE
Name:4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide
Formula:C15 H12 F2 N6 O3 S
SMILES:O=C(c1c(F)cccc1F)n2nc(nc2N)Nc3ccc(cc3)S(=O)(=O)N
InChi:InChI=1S/C15H12F2N6O3S/c16-10-2-1-3-11(17)12(10)13(24)23-14(18)21-15(22-23)20-8-4-6-9(7-5-8)27(19,25)26/h1-7H,(H2,19,25,26)(H3,18,20,21,22)
Definition date:2010-08-19
Last modified:2011-07-29
Identifier:4-{[5-amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-yl]amino}benzenesulfonamide
A01
A01
Name:[(2,6-DIMETHOXYPHENYL)CARBONYLAMINO]METHYL-TRIHYDROXY-BORON
Formula:C10 H15 B N O6
SMILES:COc1cccc(OC)c1C(=O)NC[B-](O)(O)O
InChi:InChI=1S/C10H15BNO6/c1-17-7-4-3-5-8(18-2)9(7)10(13)12-6-11(14,15)16/h3-5,14-16H,6H2,1-2H3,(H,12,13)/q-1
Definition date:2010-12-15
Last modified:2011-07-29
Identifier:[(2,6-dimethoxyphenyl)carbonylamino]methyl-trihydroxy-boron
659
659
Name:N-[(E)-3-[(2R,3R,4S,5R)-3-fluoro-4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide
Formula:C26 H24 F2 N6 O5
SMILES:Fc1ccc(cc1)c2cc(c(O)c(O)c2)C(=O)NC/C=C/C5OC(n4cnc3c(ncnc34)NC)C(O)C5F
InChi:InChI=1S/C26H24F2N6O5/c1-29-23-20-24(32-11-31-23)34(12-33-20)26-22(37)19(28)18(39-26)3-2-8-30-25(38)16-9-14(10-17(35)21(16)36)13-4-6-15(27)7-5-13/h2-7,9-12,18-19,22,26,35-37H,8H2,1H3,(H,30,38)(H,29,31,32)/b3-2+/t18-,19+,22-,26-/m1/s1
Definition date:2010-07-23
Last modified:2011-07-29
Identifier:N-methyl-9-[(5E)-3,5,6,7-tetradeoxy-3-fluoro-7-{[(4'-fluoro-4,5-dihydroxybiphenyl-3-yl)carbonyl]amino}-beta-D-xylo-hept-5-enofuranosyl]-9H-purin-6-amine
CA7
CA7
Name:7-cyclohexylheptyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
Formula:C25 H46 O11
SMILES:O(CCCCCCCC1CCCCC1)C3OC(C(OC2OC(CO)C(O)C(O)C2O)C(O)C3O)CO
InChi:InChI=1S/C25H46O11/c26-13-16-18(28)19(29)21(31)25(34-16)36-23-17(14-27)35-24(22(32)20(23)30)33-12-8-3-1-2-5-9-15-10-6-4-7-11-15/h15-32H,1-14H2/t16-,17-,18-,19+,20-,21-,22-,23-,24-,25-/m1/s1
Definition date:2011-04-20
Last modified:2011-07-29
Identifier:7-cyclohexylheptyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
EO9
EO9
Name:[(1S)-1-[(2,6-difluorophenyl)carbonylamino]ethyl]-trihydroxy-boron
Formula:C9 H11 B F2 N O4
SMILES:C[CH](NC(=O)c1c(F)cccc1F)[B-](O)(O)O
InChi:InChI=1S/C9H11BF2NO4/c1-5(10(15,16)17)13-9(14)8-6(11)3-2-4-7(8)12/h2-5,15-17H,1H3,(H,13,14)/q-1/t5-/m1/s1
Definition date:2010-12-15
Last modified:2011-07-29
Identifier:[(1S)-1-[(2,6-difluorophenyl)carbonylamino]ethyl]-trihydroxy-boron
2A3
2A3
Name:(2R)-2-aminopropan-1-ol
Formula:C3 H9 N O
SMILES:OCC(N)C
InChi:InChI=1S/C3H9NO/c1-3(4)2-5/h3,5H,2,4H2,1H3/t3-/m1/s1
Definition date:2010-10-11
Last modified:2011-07-29
Identifier:(2R)-2-aminopropan-1-ol
FAV
FAV
Name:N-(2-chlorophenyl)-N-methyl-4H-thieno[3,2-c]chromene-2-carboxamide
Formula:C19 H14 Cl N O2 S
SMILES:Clc1ccccc1N(C(=O)c3sc2c4ccccc4OCc2c3)C
InChi:InChI=1S/C19H14ClNO2S/c1-21(15-8-4-3-7-14(15)20)19(22)17-10-12-11-23-16-9-5-2-6-13(16)18(12)24-17/h2-10H,11H2,1H3
Definition date:2011-04-12
Last modified:2011-07-29
Identifier:N-(2-chlorophenyl)-N-methyl-4H-thieno[3,2-c]chromene-2-carboxamide
FAZ
FAZ
Name:8-(acetylamino)-N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
Formula:C22 H19 Cl N2 O3 S
SMILES:Clc1ccccc1N(C(=O)c3sc2c4ccc(NC(=O)C)cc4OCCc2c3)C
InChi:InChI=1S/C22H19ClN2O3S/c1-13(26)24-15-7-8-16-19(12-15)28-10-9-14-11-20(29-21(14)16)22(27)25(2)18-6-4-3-5-17(18)23/h3-8,11-12H,9-10H2,1-2H3,(H,24,26)
Definition date:2011-04-12
Last modified:2011-07-29
Identifier:8-(acetylamino)-N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
E06
E06
Name:[(1R)-1-[(2,6-difluorophenyl)carbonylamino]ethyl]-trihydroxy-boron
Formula:C9 H11 B F2 N O4
SMILES:C[CH](NC(=O)c1c(F)cccc1F)[B-](O)(O)O
InChi:InChI=1S/C9H11BF2NO4/c1-5(10(15,16)17)13-9(14)8-6(11)3-2-4-7(8)12/h2-5,15-17H,1H3,(H,13,14)/q-1/t5-/m0/s1
Definition date:2010-12-15
Last modified:2011-07-29
Identifier:[(1R)-1-[(2,6-difluorophenyl)carbonylamino]ethyl]-trihydroxy-boron
E07
E07
Name:TRIHYDROXY-[(1S)-1-[[2-(PHENYLMETHYL)PHENYL]CARBONYLAMINO]ETHYL]BORON
Formula:C16 H19 B N O4
SMILES:C[CH](NC(=O)c1ccccc1Cc2ccccc2)[B](O)(O)O
InChi:InChI=1S/C16H19BNO4/c1-12(17(20,21)22)18-16(19)15-10-6-5-9-14(15)11-13-7-3-2-4-8-13/h2-10,12,20-22H,11H2,1H3,(H,18,19)/q-1/t12-/m1/s1
Definition date:2010-12-15
Last modified:2011-07-29
Identifier:trihydroxy-[(1S)-1-[[2-(phenylmethyl)phenyl]carbonylamino]ethyl]boron
E08
E08
Name:TRIHYDROXY-[(1S)-1-[(2-PROPAN-2-YLPHENYL)CARBONYLAMINO]ETHYL]BORON
Formula:C12 H19 B N O4
SMILES:CC(C)c1ccccc1C(=O)N[CH](C)[B-](O)(O)O
InChi:InChI=1S/C12H19BNO4/c1-8(2)10-6-4-5-7-11(10)12(15)14-9(3)13(16,17)18/h4-9,16-18H,1-3H3,(H,14,15)/q-1/t9-/m1/s1
Definition date:2010-12-15
Last modified:2011-07-29
Identifier:trihydroxy-[(1S)-1-[(2-propan-2-ylphenyl)carbonylamino]ethyl]boron
FNK
FNK
Name:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[7,8-dimethyl-5-(3-methylbutanoyl)-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate
Formula:C32 H43 N9 O16 P2
SMILES:Cc1cc2c(cc1C)N(C3=C(N2CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O)NC(=O)NC3=O)C(=O)CC(C)C
InChi:InChI=1S/C32H43N9O16P2/c1-13(2)5-21(44)41-17-7-15(4)14(3)6-16(17)39(29-23(41)30(48)38-32(49)37-29)8-18(42)24(45)19(43)9-54-58(50,51)57-59(52,53)55-10-20-25(46)26(47)31(56-20)40-12-36-22-27(33)34-11-35-28(22)40/h6-7,11-13,18-20,24-26,31,42-43,45-47H,5,8-10H2,1-4H3,(H,50,51)(H,52,53)(H2,33,34,35)(H2,37,38,48,49)/t18-,19+,20+,24-,25+,26+,31+/m0/s1
Definition date:2011-07-11
Last modified:2011-07-27
Identifier:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[7,8-dimethyl-5-(3-methylbutanoyl)-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)
5LI
5LI
Name:2,3-dichloro-N-{2-[formyl(hydroxy)amino]ethyl}benzamide
Formula:C10 H10 Cl2 N2 O3
SMILES:Clc1c(C(=O)NCCN(O)C=O)cccc1Cl
InChi:InChI=1S/C10H10Cl2N2O3/c11-8-3-1-2-7(9(8)12)10(16)13-4-5-14(17)6-15/h1-3,6,17H,4-5H2,(H,13,16)
Definition date:2011-07-14
Last modified:2011-07-22
Identifier:2,3-dichloro-N-{2-[formyl(hydroxy)amino]ethyl}benzamide
SX0
SX0
Name:(2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(4-amino-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}sulfanyl)butanoic acid (non-preferred name)
Formula:C15 H20 Br N5 O5 S
SMILES:O=C(O)C(N)CCSCC3OC(n2cc(Br)c1c(ncnc12)N)C(O)C3O
InChi:InChI=1S/C15H20BrN5O5S/c16-6-3-21(13-9(6)12(18)19-5-20-13)14-11(23)10(22)8(26-14)4-27-2-1-7(17)15(24)25/h3,5,7-8,10-11,14,22-23H,1-2,4,17H2,(H,24,25)(H2,18,19,20)/t7-,8+,10+,11+,14+/m0/s1
Definition date:2011-07-20
Last modified:2011-07-22
Identifier:(2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(4-amino-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}sulfanyl)butanoic acid (non-preferred name)
ZA3
ZA3
Name:TRIHYDROXY-[[(2-NITROPHENYL)CARBONYLAMINO]METHYL]BORON
Formula:C8 H10 B N2 O6
SMILES:O[B-](O)(O)CNC(=O)c1ccccc1[N+]([O-])=O
InChi:InChI=1S/C8H10BN2O6/c12-8(10-5-9(13,14)15)6-3-1-2-4-7(6)11(16)17/h1-4,13-15H,5H2,(H,10,12)/q-1
Definition date:2010-12-15
Last modified:2011-07-22
Identifier:trihydroxy-[[(2-nitrophenyl)carbonylamino]methyl]boron

223532

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