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69B
69B
Name:(4R)-6-(3-cyclopropyl-1-methyl-1H-indazol-5-yl)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
Formula:C21 H22 N4 O
SMILES:C1CC1c3c2cc(ccc2n(n3)C)c5c4c(NC(CC(N4)C)=O)ccc5
InChi:InChI=1S/C21H22N4O/c1-12-10-19(26)23-17-5-3-4-15(21(17)22-12)14-8-9-18-16(11-14)20(13-6-7-13)24-25(18)2/h3-5,8-9,11-13,22H,6-7,10H2,1-2H3,(H,23,26)/t12-/m1/s1
Definition date:2016-02-19
Last modified:2016-04-15
Release date:2016-04-20
Identifier:(4R)-6-(3-cyclopropyl-1-methyl-1H-indazol-5-yl)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
69E
69E
Name:(4R)-4-methyl-6-[1-methyl-3-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-5-yl]-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
Formula:C22 H22 N6 O
SMILES:C5C(C)Nc4c(cccc4c2ccc1n(nc(c1c2)c3cnn(c3)C)C)NC5=O
InChi:InChI=1S/C22H22N6O/c1-13-9-20(29)25-18-6-4-5-16(22(18)24-13)14-7-8-19-17(10-14)21(26-28(19)3)15-11-23-27(2)12-15/h4-8,10-13,24H,9H2,1-3H3,(H,25,29)/t13-/m1/s1
Definition date:2016-02-19
Last modified:2016-04-15
Release date:2016-04-20
Identifier:(4R)-4-methyl-6-[1-methyl-3-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-5-yl]-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
69F
69F
Name:(4R)-6-[3-(benzyloxy)phenyl]-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
Formula:C23 H22 N2 O2
SMILES:C4C(C)Nc3c(cccc3c1cccc(c1)OCc2ccccc2)NC4=O
InChi:InChI=1S/C23H22N2O2/c1-16-13-22(26)25-21-12-6-11-20(23(21)24-16)18-9-5-10-19(14-18)27-15-17-7-3-2-4-8-17/h2-12,14,16,24H,13,15H2,1H3,(H,25,26)/t16-/m1/s1
Definition date:2016-02-19
Last modified:2016-04-15
Release date:2016-04-20
Identifier:(4R)-6-[3-(benzyloxy)phenyl]-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
5SU
5SU
Name:methyl ~{N}-[4-[2-[(1~{S})-1-[[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate
Formula:C31 H26 Cl N7 O3
SMILES:COC(=O)Nc1ccc(cc1)c2ccnc(c2)[CH](Cc3ccccc3)NC(=O)C=Cc4cc(Cl)ccc4n5cnnn5
InChi:InChI=1S/C31H26ClN7O3/c1-42-31(41)35-26-11-7-22(8-12-26)23-15-16-33-27(19-23)28(17-21-5-3-2-4-6-21)36-30(40)14-9-24-18-25(32)10-13-29(24)39-20-34-37-38-39/h2-16,18-20,28H,17H2,1H3,(H,35,41)(H,36,40)/b14-9+/t28-/m0/s1
Definition date:2015-11-24
Last modified:2016-04-08
Release date:2016-04-13
Identifier:methyl ~{N}-[4-[2-[(1~{S})-1-[[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate
4L9
4L9
Name:N~2~-[(3,5-difluorophenyl)acetyl]-N-[(3S,7R)-1-methyl-2-oxo-7-phenyl-2,3,4,7-tetrahydro-1H-azepin-3-yl]-L-alaninamide
Formula:C24 H25 F2 N3 O3
SMILES:CC(C(=O)NC1CC=CC(N(C1=O)C)c2ccccc2)NC(Cc3cc(cc(F)c3)F)=O
InChi:InChI=1S/C24H25F2N3O3/c1-15(27-22(30)13-16-11-18(25)14-19(26)12-16)23(31)28-20-9-6-10-21(29(2)24(20)32)17-7-4-3-5-8-17/h3-8,10-12,14-15,20-21H,9,13H2,1-2H3,(H,27,30)(H,28,31)/t15-,20-,21+/m0/s1
Definition date:2015-04-08
Last modified:2016-04-08
Release date:2016-04-13
Identifier:N~2~-[(3,5-difluorophenyl)acetyl]-N-[(3S,7R)-1-methyl-2-oxo-7-phenyl-2,3,4,7-tetrahydro-1H-azepin-3-yl]-L-alaninamide
5D5
5D5
Name:2-{[(3alpha,5beta,7alpha,8alpha,14beta,17alpha)-3,7-dihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid
Formula:C26 H45 N O6 S
SMILES:C1C4(C(CC(C1)O)CC(O)C3C2C(C(C(CCC(=O)NCCS(=O)(O)=O)C)CC2)(C)CCC34)C
InChi:InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1
Definition date:2015-09-08
Last modified:2016-04-08
Release date:2016-04-13
Identifier:2-{[(3alpha,5beta,7alpha,8alpha,14beta,17alpha)-3,7-dihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid
AO
AO
Name:ACRIDINE ORANGE
Formula:C17 H20 N3
SMILES:CN(C)c1ccc2cc3ccc(cc3[nH+]c2c1)N(C)C
InChi:InChI=1S/C17H19N3/c1-19(2)14-7-5-12-9-13-6-8-15(20(3)4)11-17(13)18-16(12)10-14/h5-11H,1-4H3/p+1
Definition date:1999-07-08
Last modified:2016-03-25
Release date:2016-03-30
Identifier:N,N,N',N'-tetramethylacridin-10-ium-3,6-diamine
TGD
TGD
Name:1-deoxy-D-tagatose
Formula:C6 H12 O5
SMILES:CC(=O)C(O)C(O)C(CO)O
InChi:InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h4-7,9-11H,2H2,1H3/t4-,5-,6+/m1/s1
Definition date:2015-03-26
Last modified:2016-03-18
Release date:2016-03-23
Identifier:1-deoxy-D-tagatose
TGJ
TGJ
Name:1-deoxy-L-tagatose
Formula:C6 H12 O5
SMILES:CC(C(C(O)C(CO)O)O)=O
InChi:InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h4-7,9-11H,2H2,1H3/t4-,5-,6+/m0/s1
Definition date:2015-03-27
Last modified:2016-03-18
Release date:2016-03-23
Identifier:1-deoxy-L-tagatose
5TQ
5TQ
Name:4-(8-fluoranyl-6-oxidanylidene-1,3,4,5-tetrahydrobenzo[c][1,6]naphthyridin-2-yl)butanoic acid
Formula:C16 H17 F N2 O3
SMILES:OC(=O)CCCN1CCC2=C(C1)c3ccc(F)cc3C(=O)N2
InChi:InChI=1S/C16H17FN2O3/c17-10-3-4-11-12(8-10)16(22)18-14-5-7-19(9-13(11)14)6-1-2-15(20)21/h3-4,8H,1-2,5-7,9H2,(H,18,22)(H,20,21)
Definition date:2015-11-30
Last modified:2016-03-18
Release date:2016-03-23
Identifier:4-(8-fluoranyl-6-oxidanylidene-1,3,4,5-tetrahydrobenzo[c][1,6]naphthyridin-2-yl)butanoic acid
67X
67X
Name:(3R)-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide
Formula:C10 H14 N2 O2 S
SMILES:c12NCC(Cc1cccc2S(=O)(N)=O)C
InChi:InChI=1S/C10H14N2O2S/c1-7-5-8-3-2-4-9(15(11,13)14)10(8)12-6-7/h2-4,7,12H,5-6H2,1H3,(H2,11,13,14)/t7-/m1/s1
Definition date:2016-02-16
Last modified:2016-03-18
Release date:2016-03-23
Identifier:(3R)-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide
67Y
67Y
Name:2-hydroxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
Formula:C12 H15 N O2
SMILES:C2(c1c(cccc1)CCC2)NC(CO)=O
InChi:InChI=1S/C12H15NO2/c14-8-12(15)13-11-7-3-5-9-4-1-2-6-10(9)11/h1-2,4,6,11,14H,3,5,7-8H2,(H,13,15)/t11-/m1/s1
Definition date:2016-02-16
Last modified:2016-03-18
Release date:2016-03-23
Identifier:2-hydroxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
7SI
7SI
Name:(1R,4S)-1,2,3,4-tetrahydro-1,4-methanonaphthalene-5,8-diol
Formula:C11 H12 O2
SMILES:C1CC2CC1c3c(O)ccc(O)c23
InChi:InChI=1S/C11H12O2/c12-8-3-4-9(13)11-7-2-1-6(5-7)10(8)11/h3-4,6-7,12-13H,1-2,5H2/t6-,7+
Definition date:2016-03-15
Last modified:2016-03-18
Release date:2016-03-23
Identifier:(1R,4S)-1,2,3,4-tetrahydro-1,4-methanonaphthalene-5,8-diol
PUD
PUD
Name:6-deoxy-L-psicose
Formula:C6 H12 O5
SMILES:C(O)(C(C)O)C(C(CO)=O)O
InChi:InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h3,5-8,10-11H,2H2,1H3/t3-,5-,6+/m0/s1
Definition date:2015-03-30
Last modified:2016-03-18
Release date:2016-03-23
Identifier:6-deoxy-L-psicose
954
954
Name:5-{(2E,4aR,7aR)-6-[5-fluoro-4-methyl-6-(methylsulfanyl)pyrimidin-2-yl]-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl}thiophene-2-carbonitrile
Formula:C18 H18 F N7 O S2
SMILES:Fc1c(SC)nc(nc1C)N3CC2C(=O)N(C)C(=[N@H])NC2(C3)c4sc(cc4)C#N
InChi:InChI=1S/C18H18FN7OS2/c1-9-13(19)14(28-3)23-17(22-9)26-7-11-15(27)25(2)16(21)24-18(11,8-26)12-5-4-10(6-20)29-12/h4-5,11H,7-8H2,1-3H3,(H2,21,24)/t11-,18-/m0/s1
Definition date:2016-01-12
Last modified:2016-03-11
Release date:2016-03-16
Identifier:5-{(2E,4aR,7aR)-6-[5-fluoro-4-methyl-6-(methylsulfanyl)pyrimidin-2-yl]-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl}thiophene-2-carbonitrile
51O
51O
Name:Au(caffein-2-ylidene)2
Formula:C18 H24 Au N8 O4
SMILES:O=C1N(c2c(C(N1C)=O)n(C)c([n+]2C)[Au+]c3n(c4c([n+]3C)N(C)C(=O)N(C)C4=O)C)C
InChi:InChI=1S/2C9H12N4O2.Au/c2*1-10-5-11(2)7-6(10)8(14)13(4)9(15)12(7)3
Definition date:2015-07-10
Last modified:2016-03-11
Release date:2016-03-16
Identifier:bis(1,3,7,9-tetramethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-9-ium-8-yl)gold(1+)
60S
60S
Name:5-{(2E,4aR,7aR)-6-[5-fluoro-4-methyl-6-(methylamino)pyrimidin-2-yl]-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl}thiophene-2-carbonitrile
Formula:C18 H19 F N8 O S
SMILES:C32(C(CN(c1nc(NC)c(F)c(n1)C)C2)C(=O)N(C(=N)N3)C)c4sc(cc4)C#N
InChi:InChI=1S/C18H19FN8OS/c1-9-13(19)14(22-2)24-17(23-9)27-7-11-15(28)26(3)16(21)25-18(11,8-27)12-5-4-10(6-20)29-12/h4-5,11H,7-8H2,1-3H3,(H2,21,25)(H,22,23,24)/t11-,18-/m0/s1
Definition date:2016-01-12
Last modified:2016-03-11
Release date:2016-03-16
Identifier:5-{(2E,4aR,7aR)-6-[5-fluoro-4-methyl-6-(methylamino)pyrimidin-2-yl]-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl}thiophene-2-carbonitrile
60T
60T
Name:(2E,4aR,7aS)-7a-(2,6-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one
Formula:C19 H19 F3 N6 O2
SMILES:c4(nc(N1CC2(C(C1)C(=O)N(C(=N)N2)C)c3c(F)cccc3F)nc(c4F)OC)C
InChi:InChI=1S/C19H19F3N6O2/c1-9-14(22)15(30-3)25-18(24-9)28-7-10-16(29)27(2)17(23)26-19(10,8-28)13-11(20)5-4-6-12(13)21/h4-6,10H,7-8H2,1-3H3,(H2,23,26)/t10-,19-/m0/s1
Definition date:2016-01-12
Last modified:2016-03-11
Release date:2016-03-16
Identifier:(2E,4aR,7aS)-7a-(2,6-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one
60U
60U
Name:5-[(2E,4aR,7aR)-6-(4-ethoxy-5-fluoro-6-methylpyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophene-2-carbonitrile
Formula:C19 H20 F N7 O2 S
SMILES:c1(sc(C#N)cc1)C23CN(CC2C(N(C)C(=N)N3)=O)c4nc(OCC)c(F)c(n4)C
InChi:InChI=1S/C19H20FN7O2S/c1-4-29-15-14(20)10(2)23-18(24-15)27-8-12-16(28)26(3)17(22)25-19(12,9-27)13-6-5-11(7-21)30-13/h5-6,12H,4,8-9H2,1-3H3,(H2,22,25)/t12-,19-/m0/s1
Definition date:2016-01-12
Last modified:2016-03-11
Release date:2016-03-16
Identifier:5-[(2E,4aR,7aR)-6-(4-ethoxy-5-fluoro-6-methylpyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophene-2-carbonitrile
60V
60V
Name:5-[(2E,4aR,7aR)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophene-2-carbonitrile
Formula:C18 H18 F N7 O2 S
SMILES:N1/C(N(C(=O)C2CN(CC12c3sc(cc3)C#N)c4nc(C)c(c(n4)OC)F)C)=N
InChi:InChI=1S/C18H18FN7O2S/c1-9-13(19)14(28-3)23-17(22-9)26-7-11-15(27)25(2)16(21)24-18(11,8-26)12-5-4-10(6-20)29-12/h4-5,11H,7-8H2,1-3H3,(H2,21,24)/t11-,18-/m0/s1
Definition date:2016-01-12
Last modified:2016-03-11
Release date:2016-03-16
Identifier:5-[(2E,4aR,7aR)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophene-2-carbonitrile
60W
60W
Name:3-{5-[(2E,4aR,7aR)-6-(5-fluoro-4-methoxypyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile
Formula:C23 H20 F N7 O2 S
SMILES:c5(c1cc(C#N)ccc1)cc(C43C(CN(c2ncc(c(n2)OC)F)C3)C(=O)N(C(=N)N4)C)sc5
InChi:InChI=1S/C23H20FN7O2S/c1-30-20(32)16-10-31(22-27-9-17(24)19(28-22)33-2)12-23(16,29-21(30)26)18-7-15(11-34-18)14-5-3-4-13(6-14)8-25/h3-7,9,11,16H,10,12H2,1-2H3,(H2,26,29)/t16-,23-/m0/s1
Definition date:2016-01-12
Last modified:2016-03-11
Release date:2016-03-16
Identifier:3-{5-[(2E,4aR,7aR)-6-(5-fluoro-4-methoxypyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile
60X
60X
Name:(2E,4aR,7aS)-7a-(2,4-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one
Formula:C19 H19 F3 N6 O2
SMILES:Cc4nc(N3CC2C(=O)N(C(=N)NC2(c1c(cc(cc1)F)F)C3)C)nc(c4F)OC
InChi:InChI=1S/C19H19F3N6O2/c1-9-14(22)15(30-3)25-18(24-9)28-7-12-16(29)27(2)17(23)26-19(12,8-28)11-5-4-10(20)6-13(11)21/h4-6,12H,7-8H2,1-3H3,(H2,23,26)/t12-,19+/m0/s1
Definition date:2016-01-12
Last modified:2016-03-11
Release date:2016-03-16
Identifier:(2E,4aR,7aS)-7a-(2,4-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one
60Y
60Y
Name:3-{5-[(2E,4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile
Formula:C22 H18 F N7 O S
SMILES:c1ccc(C#N)cc1c5cc(C34CN(c2ncc(F)cn2)CC3C(=O)N(C)C(=N)N4)sc5
InChi:InChI=1S/C22H18FN7OS/c1-29-19(31)17-10-30(21-26-8-16(23)9-27-21)12-22(17,28-20(29)25)18-6-15(11-32-18)14-4-2-3-13(5-14)7-24/h2-6,8-9,11,17H,10,12H2,1H3,(H2,25,28)/t17-,22-/m0/s1
Definition date:2016-01-12
Last modified:2016-03-11
Release date:2016-03-16
Identifier:3-{5-[(2E,4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile
66M
66M
Name:(2R)-2-{[6-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]carbonyl}amino)hexanoyl]amino}butanedioic acid (non-preferred name)
Formula:C20 H27 N7 O9
SMILES:n1c2n(cnc2c(N)nc1)C3OC(C(=O)NCCCCCC(=O)NC(CC(=O)O)C(O)=O)C(C3O)O
InChi:InChI=1S/C20H27N7O9/c21-16-12-17(24-7-23-16)27(8-25-12)19-14(32)13(31)15(36-19)18(33)22-5-3-1-2-4-10(28)26-9(20(34)35)6-11(29)30/h7-9,13-15,19,31-32H,1-6H2,(H,22,33)(H,26,28)(H,29,30)(H,34,35)(H2,21,23,24)/t9-,13+,14-,15+,19-/m1/s1
Definition date:2016-02-04
Last modified:2016-03-11
Release date:2016-03-16
Identifier:(2R)-2-{[6-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]carbonyl}amino)hexanoyl]amino}butanedioic acid (non-preferred name)
Y6W
Y6W
Name:[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl hydrogen (S)-{3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]propyl}phosphonate
Formula:C18 H29 N2 O13 P
SMILES:C1(OC(C(C(C1O)O)O)CO)CCCP(OCC3C(C(C(N2C(=O)NC(C=C2)=O)O3)O)O)(O)=O
InChi:InChI=1S/C18H29N2O13P/c21-6-9-13(24)15(26)12(23)8(32-9)2-1-5-34(29,30)31-7-10-14(25)16(27)17(33-10)20-4-3-11(22)19-18(20)28/h3-4,8-10,12-17,21,23-27H,1-2,5-7H2,(H,29,30)(H,19,22,28)/t8-,9-,10-,12+,13+,14-,15-,16-,17-/m1/s1
Definition date:2016-02-04
Last modified:2016-03-04
Release date:2016-03-09
Identifier:[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl hydrogen (S)-{3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]propyl}phosphonate (non-preferred name)

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