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3S9
3S9
Name:benzyl (cyanomethyl)carbamate
Formula:C10 H10 N2 O2
SMILES:N#CCNC(=O)OCc1ccccc1
InChi:InChI=1S/C10H10N2O2/c11-6-7-12-10(13)14-8-9-4-2-1-3-5-9/h1-5H,7-8H2,(H,12,13)
Definition date:2014-10-16
Last modified:2015-07-17
Release date:2015-07-22
Identifier:benzyl (cyanomethyl)carbamate
4SS
4SS
Name:(S)-2-(2-((2H-tetrazol-5-yl)methoxy)-4-methylphenyl)-1-(4-chlorophenyl)-6,7-diethoxy-1,2-dihydroisoquinolin-3(4H)-one
Formula:C28 H28 Cl N5 O4
SMILES:c5(ccc(C3N(c1c(cc(C)cc1)OCc2nnnn2)C(=O)Cc4c3cc(c(c4)OCC)OCC)cc5)Cl
InChi:InChI=1S/C28H28ClN5O4/c1-4-36-24-13-19-14-27(35)34(22-11-6-17(3)12-23(22)38-16-26-30-32-33-31-26)28(18-7-9-20(29)10-8-18)21(19)15-25(24)37-5-2/h6-13,15,28H,4-5,14,16H2,1-3H3,(H,30,31,32,33)/t28-/m0/s1
Definition date:2015-05-21
Last modified:2015-07-17
Release date:2015-07-22
Identifier:(1S)-1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(1H-tetrazol-5-ylmethoxy)phenyl]-1,4-dihydroisoquinolin-3(2H)-one
4T0
4T0
Name:N-{3-[(2R)-1-{(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-phenylacetyl}pyrrolidin-2-yl]-4-(propan-2-ylsulfonyl)phenyl}acetamide
Formula:C32 H35 N5 O4 S
SMILES:c1(cc2ccnc(c2cc1)N)NC(C(N4CCCC4c3cc(NC(C)=O)ccc3S(=O)(=O)C(C)C)=O)c5ccccc5
InChi:InChI=1S/C32H35N5O4S/c1-20(2)42(40,41)29-14-12-25(35-21(3)38)19-27(29)28-10-7-17-37(28)32(39)30(22-8-5-4-6-9-22)36-24-11-13-26-23(18-24)15-16-34-31(26)33/h4-6,8-9,11-16,18-20,28,30,36H,7,10,17H2,1-3H3,(H2,33,34)(H,35,38)/t28-,30-/m1/s1
Definition date:2015-05-21
Last modified:2015-07-17
Release date:2015-07-22
Identifier:N-{3-[(2R)-1-{(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-phenylacetyl}pyrrolidin-2-yl]-4-(propan-2-ylsulfonyl)phenyl}acetamide
4T1
4T1
Name:(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione
Formula:C28 H27 N5 O2
SMILES:C1(c3ccc(CCCC(Nc2cccc(CNC1=O)c2)=O)cc3)Nc5ccc4c(nccc4c5)N
InChi:InChI=1S/C28H27N5O2/c29-27-24-12-11-23(16-21(24)13-14-30-27)33-26-20-9-7-18(8-10-20)3-2-6-25(34)32-22-5-1-4-19(15-22)17-31-28(26)35/h1,4-5,7-16,26,33H,2-3,6,17H2,(H2,29,30)(H,31,35)(H,32,34)/t26-/m1/s1
Definition date:2015-05-21
Last modified:2015-07-17
Release date:2015-07-22
Identifier:(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione
4WY
4WY
Name:{[(1R,3S,4S,5R,6S)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-diyl]bis[oxy(2-oxoethane-2,1-diyl)]}bis(phosphonic acid)
Formula:C10 H22 O26 P6
SMILES:O=P(CC(=O)OC1C(OP(O)(O)=O)C(C(C(C1OP(O)(O)=O)OP(O)(O)=O)OP(O)(=O)O)OC(=O)CP(O)(=O)O)(O)O
InChi:InChI=1S/C10H22O26P6/c11-3(1-37(13,14)15)31-5-7(33-39(19,20)21)6(32-4(12)2-38(16,17)18)9(35-41(25,26)27)10(36-42(28,29)30)8(5)34-40(22,23)24/h5-10H,1-2H2,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)/t5-,6+,7-,8-,9-,10-/m0/s1
Definition date:2015-06-15
Last modified:2015-07-17
Release date:2015-07-22
Identifier:{[(1R,3S,4S,5R,6S)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-diyl]bis[oxy(2-oxoethane-2,1-diyl)]}bis(phosphonic acid)
4WZ
4WZ
Name:{[(1R,3S,4S,5R,6S)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-diyl]bis[oxy(hydroxyphosphoryl)methanediyl]}bis(phosphonic acid)
Formula:C8 H24 O28 P8
SMILES:C1(C(C(C(C(C1OP(O)(O)=O)OP(O)(=O)O)OP(O)(O)=O)OP(CP(=O)(O)O)(O)=O)OP(O)(O)=O)OP(O)(=O)CP(O)(=O)O
InChi:InChI=1S/C8H24O28P8/c9-37(10,11)1-39(15,16)31-3-5(33-41(19,20)21)4(32-40(17,18)2-38(12,13)14)7(35-43(25,26)27)8(36-44(28,29)30)6(3)34-42(22,23)24/h3-8H,1-2H2,(H,15,16)(H,17,18)(H2,9,10,11)(H2,12,13,14)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)/t3-,4+,5-,6-,7-,8-/m0/s1
Definition date:2015-06-15
Last modified:2015-07-17
Release date:2015-07-22
Identifier:{[(1R,3S,4S,5R,6S)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-diyl]bis[oxy(hydroxyphosphoryl)methanediyl]}bis(phosphonic acid)
8WS
8WS
Name:(2S)-2,6-diacetamido-N-methyl-hexanamide
Formula:C11 H21 N3 O3
SMILES:CNC(=O)[CH](CCCCNC(C)=O)NC(C)=O
InChi:InChI=1S/C11H21N3O3/c1-8(15)13-7-5-4-6-10(11(17)12-3)14-9(2)16/h10H,4-7H2,1-3H3,(H,12,17)(H,13,15)(H,14,16)/t10-/m0/s1
Definition date:2015-06-22
Last modified:2015-07-17
Release date:2015-07-22
Identifier:(2S)-2,6-diacetamido-N-methyl-hexanamide
DH6
DH6
Name:CINNAMIDE
Formula:C9 H9 N O
SMILES:NC(=O)C=Cc1ccccc1
InChi:InChI=1S/C9H9NO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H2,10,11)/b7-6+
Definition date:2015-06-03
Last modified:2015-07-17
Release date:2015-07-22
Identifier:(E)-3-phenylprop-2-enamide
I98
I98
Name:{2-[(4-amino-2-fluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid
Formula:C16 H14 Cl F N2 O4
SMILES:O=C(c1c(OCC(=O)O)cc(Cl)cc1)NCc2ccc(N)cc2F
InChi:InChI=1S/C16H14ClFN2O4/c17-10-2-4-12(14(5-10)24-8-15(21)22)16(23)20-7-9-1-3-11(19)6-13(9)18/h1-6H,7-8,19H2,(H,20,23)(H,21,22)
Definition date:2014-07-31
Last modified:2015-07-17
Release date:2015-07-22
Identifier:{2-[(4-amino-2-fluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid
3VQ
3VQ
Name:5-(pyridin-2-yl)thiophene-2-carboxamide
Formula:C10 H8 N2 O S
SMILES:O=C(c2sc(c1ncccc1)cc2)N
InChi:InChI=1S/C10H8N2OS/c11-10(13)9-5-4-8(14-9)7-3-1-2-6-12-7/h1-6H,(H2,11,13)
Definition date:2014-11-18
Last modified:2015-07-10
Release date:2015-07-15
Identifier:5-(pyridin-2-yl)thiophene-2-carboxamide
3VR
3VR
Name:N-methyl-1-[4-(1H-pyrazol-1-ylmethyl)phenyl]methanamine
Formula:C12 H15 N3
SMILES:n1cccn1Cc2ccc(cc2)CNC
InChi:InChI=1S/C12H15N3/c1-13-9-11-3-5-12(6-4-11)10-15-8-2-7-14-15/h2-8,13H,9-10H2,1H3
Definition date:2014-11-18
Last modified:2015-07-10
Release date:2015-07-15
Identifier:N-methyl-1-[4-(1H-pyrazol-1-ylmethyl)phenyl]methanamine
3ZS
3ZS
Name:(1R,5S)-6-oxabicyclo[3.1.0]hexane
Formula:C5 H8 O
SMILES:O1C2CCCC12
InChi:InChI=1S/C5H8O/c1-2-4-5(3-1)6-4/h4-5H,1-3H2/t4-,5+
Definition date:2014-12-19
Last modified:2015-07-10
Release date:2015-07-15
Identifier:(1R,5S)-6-oxabicyclo[3.1.0]hexane
TUL
TUL
Name:2-thioxo-2,3-dihydropyrimidin-4(1H)-one
Formula:C4 H4 N2 O S
SMILES:O=C1C=CNC(=S)N1
InChi:InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
Definition date:2014-10-28
Last modified:2015-07-10
Release date:2015-07-15
Identifier:2-thioxo-2,3-dihydropyrimidin-4(1H)-one
M59
M59
Name:[(1S,3S,4S)-3-(6-amino-9H-purin-9-yl)bicyclo[2.2.1]hept-1-yl]methanol
Formula:C13 H17 N5 O
SMILES:n1c(c2ncn(c2nc1)C4CC3(CO)CCC4C3)N
InChi:InChI=1S/C13H17N5O/c14-11-10-12(16-6-15-11)18(7-17-10)9-4-13(5-19)2-1-8(9)3-13/h6-9,19H,1-5H2,(H2,14,15,16)/t8-,9-,13-/m0/s1
Definition date:2015-02-19
Last modified:2015-07-10
Release date:2015-07-15
Identifier:[(1S,3S,4S)-3-(6-amino-9H-purin-9-yl)bicyclo[2.2.1]hept-1-yl]methanol
2WN
2WN
Name:4-[5-(3,5-dichloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl sulfurofluoridate
Formula:C14 H7 Cl2 F N2 O5 S
SMILES:FS(=O)(=O)Oc3ccc(c1nnc(o1)c2cc(Cl)c(O)c(Cl)c2)cc3
InChi:InChI=1S/C14H7Cl2FN2O5S/c15-10-5-8(6-11(16)12(10)20)14-19-18-13(23-14)7-1-3-9(4-2-7)24-25(17,21)22/h1-6,20H
Definition date:2014-03-12
Last modified:2015-07-10
Release date:2015-07-15
Identifier:4-[5-(3,5-dichloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl sulfurofluoridate
6UA
6UA
Name:6-aminopyrimidine-2,4(3H,5H)-dione
Formula:C4 H5 N3 O2
SMILES:O=C1NC(=O)N=C(N)C1
InChi:InChI=1S/C4H5N3O2/c5-2-1-3(8)7-4(9)6-2/h1H2,(H3,5,6,7,8,9)
Definition date:2014-10-27
Last modified:2015-07-10
Release date:2015-07-15
Identifier:6-aminopyrimidine-2,4(3H,5H)-dione
5UC
5UC
Name:5-chloropyrimidine-2,4(1H,3H)-dione
Formula:C4 H3 Cl N2 O2
SMILES:ClC1=CNC(=O)NC1=O
InChi:InChI=1S/C4H3ClN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)
Definition date:2014-10-28
Last modified:2015-07-10
Release date:2015-07-15
Identifier:5-chloropyrimidine-2,4(1H,3H)-dione
4PF
4PF
Name:(2R)-1-[(2R)-2-(2-methoxyethoxy)propoxy]propan-2-amine
Formula:C9 H21 N O3
SMILES:COCCOC(C)COCC(C)N
InChi:InChI=1S/C9H21NO3/c1-8(10)6-12-7-9(2)13-5-4-11-3/h8-9H,4-7,10H2,1-3H3/t8-,9-/m1/s1
Definition date:2015-05-01
Last modified:2015-07-10
Release date:2015-07-15
Identifier:(2R)-1-[(2R)-2-(2-methoxyethoxy)propoxy]propan-2-amine
4PK
4PK
Name:N-[(benzyloxy)carbonyl]-O-carbamimidamido-L-homoseryl-N-{(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(2-phenylethyl)amino]heptan-4-yl}-L-valinamide
Formula:C34 H51 N7 O7
SMILES:c2c(COC(=O)NC(C(NC(C(C)C)C(=O)NC(C(O)CC(=O)NCCc1ccccc1)CC(C)C)=O)CCONC(=N)N)cccc2
InChi:InChI=1S/C34H51N7O7/c1-22(2)19-27(28(42)20-29(43)37-17-15-24-11-7-5-8-12-24)38-32(45)30(23(3)4)40-31(44)26(16-18-48-41-33(35)36)39-34(46)47-21-25-13-9-6-10-14-25/h5-14,22-23,26-28,30,42H,15-21H2,1-4H3,(H,37,43)(H,38,45)(H,39,46)(H,40,44)(H4,35,36,41)/t26-,27-,28-,30-/m0/s1
Definition date:2015-05-01
Last modified:2015-07-10
Release date:2015-07-15
Identifier:N-[(benzyloxy)carbonyl]-O-carbamimidamido-L-homoseryl-N-{(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(2-phenylethyl)amino]heptan-4-yl}-L-valinamide
4TO
4TO
Name:(4S)-N-[3-(1,3-oxazol-5-yl)phenyl]-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1,4-methanopyrido[2,3-b][1,4]diazepine-5(2H)-carboxamide
Formula:C26 H20 F3 N5 O2
SMILES:FC(F)(F)c1cc(ccc1)c2ccc3c(n2)N(C4CN3CC4)C(=O)Nc5cc(ccc5)c6ocnc6
InChi:InChI=1S/C26H20F3N5O2/c27-26(28,29)18-5-1-3-16(11-18)21-7-8-22-24(32-21)34(20-9-10-33(22)14-20)25(35)31-19-6-2-4-17(12-19)23-13-30-15-36-23/h1-8,11-13,15,20H,9-10,14H2,(H,31,35)/t20-/m0/s1
Definition date:2015-05-22
Last modified:2015-07-10
Release date:2015-07-15
Identifier:(4S)-N-[3-(1,3-oxazol-5-yl)phenyl]-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1,4-methanopyrido[2,3-b][1,4]diazepine-5(2H)-carboxamide
4TQ
4TQ
Name:(3S)-1,3-dimethyl-N-[3-(1,3-oxazol-5-yl)phenyl]-6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide
Formula:C26 H22 F3 N5 O2
SMILES:FC(F)(F)c1cc(ccc1)c2ccc3c(n2)N(C(CN3C)C)C(=O)Nc4cc(ccc4)c5ocnc5
InChi:InChI=1S/C26H22F3N5O2/c1-16-14-33(2)22-10-9-21(17-5-3-7-19(11-17)26(27,28)29)32-24(22)34(16)25(35)31-20-8-4-6-18(12-20)23-13-30-15-36-23/h3-13,15-16H,14H2,1-2H3,(H,31,35)/t16-/m0/s1
Definition date:2015-05-22
Last modified:2015-07-10
Release date:2015-07-15
Identifier:(3S)-1,3-dimethyl-N-[3-(1,3-oxazol-5-yl)phenyl]-6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide
4V8
4V8
Name:1-benzyl-4-[3-(pyridin-4-yl)-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]pyridin-2(1H)-one
Formula:C23 H21 N5 O
SMILES:c5(c1ccncc1)c4CN(C=2C=CN(C(C=2)=O)Cc3ccccc3)CCc4nn5
InChi:InChI=1S/C23H21N5O/c29-22-14-19(8-12-28(22)15-17-4-2-1-3-5-17)27-13-9-21-20(16-27)23(26-25-21)18-6-10-24-11-7-18/h1-8,10-12,14H,9,13,15-16H2,(H,25,26)
Definition date:2015-06-04
Last modified:2015-07-10
Release date:2015-07-15
Identifier:1-benzyl-4-[3-(pyridin-4-yl)-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]pyridin-2(1H)-one
4V9
4V9
Name:3-(4-fluorophenyl)-5-(pyridin-2-yl)-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine
Formula:C17 H15 F N4
SMILES:c1(ccccn1)N4Cc3c(c2ccc(F)cc2)nnc3CC4
InChi:InChI=1S/C17H15FN4/c18-13-6-4-12(5-7-13)17-14-11-22(10-8-15(14)20-21-17)16-3-1-2-9-19-16/h1-7,9H,8,10-11H2,(H,20,21)
Definition date:2015-06-04
Last modified:2015-07-10
Release date:2015-07-15
Identifier:3-(4-fluorophenyl)-5-(pyridin-2-yl)-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine
4VB
4VB
Name:4-[3-(pyridin-4-yl)-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]pyridin-2(1H)-one
Formula:C16 H15 N5 O
SMILES:c4(c1ccncc1)c3CN(C=2C=CNC(C=2)=O)CCc3nn4
InChi:InChI=1S/C16H15N5O/c22-15-9-12(3-7-18-15)21-8-4-14-13(10-21)16(20-19-14)11-1-5-17-6-2-11/h1-3,5-7,9H,4,8,10H2,(H,18,22)(H,19,20)
Definition date:2015-06-04
Last modified:2015-07-10
Release date:2015-07-15
Identifier:4-[3-(pyridin-4-yl)-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]pyridin-2(1H)-one
48X
48X
Name:3-(phosphonooxy)propanoic acid
Formula:C3 H7 O6 P
SMILES:O=P(OCCC(=O)O)(O)O
InChi:InChI=1S/C3H7O6P/c4-3(5)1-2-9-10(6,7)8/h1-2H2,(H,4,5)(H2,6,7,8)
Definition date:2015-02-14
Last modified:2015-07-10
Release date:2015-07-15
Identifier:3-(phosphonooxy)propanoic acid

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