 | | 99N | | Name: | [(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-17-[(2~{R})-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-5-oxidanylidene-pentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate | | Formula: | C37 H56 N2 O7 S | | SMILES: | C[CH](CCC(=O)NCc1ccc(OCCN2CCOCC2)cc1)[CH]3CC[CH]4[CH]5CC=C6C[CH](CC[C]6(C)[CH]5CC[C]34C)O[S](O)(=O)=O | | InChi: | InChI=1S/C37H56N2O7S/c1-26(4-13-35(40)38-25-27-5-8-29(9-6-27)45-23-20-39-18-21-44-22-19-39)32-11-12-33-31-10-7-28-24-30(46-47(41,42)43)14-16-36(28,2)34(31)15-17-37(32,33)3/h5-9,26,30-34H,4,10-25H2,1-3H3,(H,38,40)(H,41,42,43)/t26-,30+,31+,32-,33+,34+,36+,37-/m1/s1 | | Definition date: | 2017-05-02 | | Last modified: | 2017-06-16 | | Release date: | 2017-06-21 | | Identifier: | [(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-17-[(2~{R})-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-5-oxidanylidene-pentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate |
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 | | 9H4 | | Name: | tert-butyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate | | Formula: | C37 H50 N6 O9 S | | SMILES: | c6(OC2CC3C(=O)NC4(C(NS(C1(CC1)C)(=O)=O)=O)C(C=CCCCCCC(C(N3C2)=O)NC(=O)OC(C)(C)C)C4)nc5cc(OC)ccc5nc6C | | InChi: | InChI=1S/C37H50N6O9S/c1-22-31(39-28-18-24(50-6)14-15-26(28)38-22)51-25-19-29-30(44)41-37(33(46)42-53(48,49)36(5)16-17-36)20-23(37)12-10-8-7-9-11-13-27(32(45)43(29)21-25)40-34(47)52-35(2,3)4/h10,12,14-15,18,23,25,27,29H,7-9,11,13,16-17,19-21H2,1-6H3,(H,40,47)(H,41,44)(H,42,46)/b12-10-/t23-,25-,27+,29+,37-/m1/s1 | | Definition date: | 2017-05-11 | | Last modified: | 2017-06-16 | | Release date: | 2017-06-21 | | Identifier: | tert-butyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate |
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 | | 9H7 | | Name: | tert-butyl [(2R,6S,12Z,13aS,14aR,16aS)-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxo-2-{[3-(thiophen-2-yl)quinoxalin-2-yl]oxy}-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate | | Formula: | C38 H46 N6 O8 S2 | | SMILES: | c3(c1cccs1)c(nc2ccccc2n3)OC4CN5C(C4)C(NC6(C(C=CCCCCCC(C5=O)NC(=O)OC(C)(C)C)C6)C(NS(C7CC7)(=O)=O)=O)=O | | InChi: | InChI=1S/C38H46N6O8S2/c1-37(2,3)52-36(48)41-28-15-8-6-4-5-7-12-23-21-38(23,35(47)43-54(49,50)25-17-18-25)42-32(45)29-20-24(22-44(29)34(28)46)51-33-31(30-16-11-19-53-30)39-26-13-9-10-14-27(26)40-33/h7,9-14,16,19,23-25,28-29H,4-6,8,15,17-18,20-22H2,1-3H3,(H,41,48)(H,42,45)(H,43,47)/b12-7-/t23-,24-,28+,29+,38-/m1/s1 | | Definition date: | 2017-05-11 | | Last modified: | 2017-06-16 | | Release date: | 2017-06-21 | | Identifier: | tert-butyl [(2R,6S,12Z,13aS,14aR,16aS)-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxo-2-{[3-(thiophen-2-yl)quinoxalin-2-yl]oxy}-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate |
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 | | 6RF | | Name: | 4-azanyl-6-[[(1~{S})-1-(6-fluoranyl-3-phenyl-4-piperazin-1-ylcarbonyl-quinolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile | | Formula: | C27 H25 F N8 O | | SMILES: | C[CH](Nc1ncnc(N)c1C#N)c2nc3ccc(F)cc3c(C(=O)N4CCNCC4)c2c5ccccc5 | | InChi: | InChI=1S/C27H25FN8O/c1-16(34-26-20(14-29)25(30)32-15-33-26)24-22(17-5-3-2-4-6-17)23(27(37)36-11-9-31-10-12-36)19-13-18(28)7-8-21(19)35-24/h2-8,13,15-16,31H,9-12H2,1H3,(H3,30,32,33,34)/t16-/m0/s1 | | Definition date: | 2016-06-02 | | Last modified: | 2017-06-16 | | Release date: | 2017-06-21 | | Identifier: | 4-azanyl-6-[[(1~{S})-1-(6-fluoranyl-3-phenyl-4-piperazin-1-ylcarbonyl-quinolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile |
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 | | 6ZH | | Name: | [[[(~{E})-3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]prop-2-enyl]amino]-azanyl-methylidene]azanium | | Formula: | C13 H19 N8 O3 | | SMILES: | NC(=[NH2+])NCC=C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 | | InChi: | InChI=1S/C13H18N8O3/c14-10-7-11(19-4-18-10)21(5-20-7)12-9(23)8(22)6(24-12)2-1-3-17-13(15)16/h1-2,4-6,8-9,12,22-23H,3H2,(H2,14,18,19)(H4,15,16,17)/p+1/b2-1+/t6-,8-,9-,12-/m1/s1 | | Definition date: | 2016-07-30 | | Last modified: | 2017-06-16 | | Release date: | 2017-06-21 | | Identifier: | [[[(~{E})-3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]prop-2-enyl]amino]-azanyl-methylidene]azanium |
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 | | IS8 | | Name: | isothiocyanate | | Formula: | C H N S | | SMILES: | N=C=S | | InChi: | InChI=1S/CHNS/c2-1-3/h2H | | Definition date: | 2017-03-29 | | Last modified: | 2017-06-16 | | Release date: | 2017-06-21 | | Identifier: | isothiocyanic acid |
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 | | ZPF | | Name: | N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide | | Formula: | C9 H15 N O6 | | SMILES: | C2(C(C1(COC(O1)C2NC(=O)C)CO)O)O | | InChi: | InChI=1S/C9H15NO6/c1-4(12)10-5-6(13)7(14)9(2-11)3-15-8(5)16-9/h5-8,11,13-14H,2-3H2,1H3,(H,10,12)/t5-,6-,7-,8+,9+/m1/s1 | | Definition date: | 2016-05-06 | | Last modified: | 2017-06-09 | | Release date: | 2017-06-14 | | Identifier: | N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide (non-preferred name) |
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 | | KS2 | | Name: | (2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[5-(4-methylphenyl)-4~{H}-1,2,4-triazol-3-yl]oxane-3,4,5-triol | | Formula: | C15 H19 N3 O5 | | SMILES: | Cc1ccc(cc1)c2[nH]c(nn2)[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O | | InChi: | InChI=1S/C15H19N3O5/c1-7-2-4-8(5-3-7)14-16-15(18-17-14)13-12(22)11(21)10(20)9(6-19)23-13/h2-5,9-13,19-22H,6H2,1H3,(H,16,17,18)/t9-,10-,11+,12-,13-/m1/s1 | | Definition date: | 2016-08-19 | | Last modified: | 2017-06-09 | | Release date: | 2017-06-14 | | Identifier: | (2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[5-(4-methylphenyl)-4~{H}-1,2,4-triazol-3-yl]oxane-3,4,5-triol |
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 | | 7BC | | Name: | 3-(acryloyloxy)propanoic acid | | Formula: | C6 H8 O4 | | SMILES: | O=C(OCCC(=O)O)[C@H]=C | | InChi: | InChI=1S/C6H8O4/c1-2-6(9)10-4-3-5(7)8/h2H,1,3-4H2,(H,7,8) | | Definition date: | 2016-09-28 | | Last modified: | 2017-06-09 | | Release date: | 2017-06-14 | | Identifier: | 3-(acryloyloxy)propanoic acid |
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 | | 87G | | Name: | N-[4-(2,4-difluorophenoxy)-3-(1-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]ethanesulfonamide | | Formula: | C22 H19 F2 N3 O4 S | | SMILES: | c1cc(c(cc1F)F)Oc2c(cc(cc2)NS(CC)(=O)=O)c4cn(C)c3c4C=CNC3=O | | InChi: | InChI=1S/C22H19F2N3O4S/c1-3-32(29,30)26-14-5-7-19(31-20-6-4-13(23)10-18(20)24)16(11-14)17-12-27(2)21-15(17)8-9-25-22(21)28/h4-12,26H,3H2,1-2H3,(H,25,28) | | Definition date: | 2017-01-10 | | Last modified: | 2017-06-09 | | Release date: | 2017-06-14 | | Identifier: | N-[4-(2,4-difluorophenoxy)-3-(1-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]ethanesulfonamide |
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 | | 87M | | Name: | N-[3-(7-methyl-1-oxo-2,6-dihydro-1H-pyrrolo[3,4-d]pyridazin-5-yl)-4-phenoxyphenyl]ethanesulfonamide | | Formula: | C21 H20 N4 O4 S | | SMILES: | c1cc(c(cc1NS(CC)(=O)=O)c3c2C=NNC(c2c(n3)C)=O)Oc4ccccc4 | | InChi: | InChI=1S/C21H20N4O4S/c1-3-30(27,28)25-14-9-10-18(29-15-7-5-4-6-8-15)16(11-14)20-17-12-22-24-21(26)19(17)13(2)23-20/h4-12,23,25H,3H2,1-2H3,(H,24,26) | | Definition date: | 2017-01-11 | | Last modified: | 2017-06-09 | | Release date: | 2017-06-14 | | Identifier: | N-[3-(7-methyl-1-oxo-2,6-dihydro-1H-pyrrolo[3,4-d]pyridazin-5-yl)-4-phenoxyphenyl]ethanesulfonamide |
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 | | 87P | | Name: | N-[3-(3-methyl-4-oxo-4,5,6,7-tetrahydro-2H-isoindol-1-yl)-4-phenoxyphenyl]methanesulfonamide | | Formula: | C22 H22 N2 O4 S | | SMILES: | c1cc(c(cc1NS(C)(=O)=O)c2nc(c3c2CCCC3=O)C)Oc4ccccc4 | | InChi: | InChI=1S/C22H22N2O4S/c1-14-21-17(9-6-10-19(21)25)22(23-14)18-13-15(24-29(2,26)27)11-12-20(18)28-16-7-4-3-5-8-16/h3-5,7-8,11-13,23-24H,6,9-10H2,1-2H3 | | Definition date: | 2017-01-11 | | Last modified: | 2017-06-09 | | Release date: | 2017-06-14 | | Identifier: | N-[3-(3-methyl-4-oxo-4,5,6,7-tetrahydro-2H-isoindol-1-yl)-4-phenoxyphenyl]methanesulfonamide |
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 | | 87V | | Name: | 2-methyl-5-phenyl-1H-pyrrole-3-carboxamide | | Formula: | C12 H12 N2 O | | SMILES: | c1c(cccc1)c2cc(C(=O)N)c(C)n2 | | InChi: | InChI=1S/C12H12N2O/c1-8-10(12(13)15)7-11(14-8)9-5-3-2-4-6-9/h2-7,14H,1H3,(H2,13,15) | | Definition date: | 2017-01-11 | | Last modified: | 2017-06-09 | | Release date: | 2017-06-14 | | Identifier: | 2-methyl-5-phenyl-1H-pyrrole-3-carboxamide |
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 | | 88P | | Name: | ethyl 3-methyl-4-oxo-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate | | Formula: | C12 H15 N O3 | | SMILES: | c21c(c(C(OCC)=O)nc1C)CCCC2=O | | InChi: | InChI=1S/C12H15NO3/c1-3-16-12(15)11-8-5-4-6-9(14)10(8)7(2)13-11/h13H,3-6H2,1-2H3 | | Definition date: | 2017-01-12 | | Last modified: | 2017-06-09 | | Release date: | 2017-06-14 | | Identifier: | ethyl 3-methyl-4-oxo-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate |
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 | | 88Y | | Name: | 1-[5-(2-aminophenyl)-2-methyl-1H-pyrrol-3-yl]ethan-1-one | | Formula: | C13 H14 N2 O | | SMILES: | c1cccc(c1N)c2cc(c(n2)C)C(C)=O | | InChi: | InChI=1S/C13H14N2O/c1-8-11(9(2)16)7-13(15-8)10-5-3-4-6-12(10)14/h3-7,15H,14H2,1-2H3 | | Definition date: | 2017-01-12 | | Last modified: | 2017-06-09 | | Release date: | 2017-06-14 | | Identifier: | 1-[5-(2-aminophenyl)-2-methyl-1H-pyrrol-3-yl]ethan-1-one |
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 | | 7HS | | Name: | (S)-2-acetamido-6-amino-N-((S)-5-guanidino-1-oxopentan-2-yl)hexanamide | | Formula: | C14 H28 N6 O3 | | SMILES: | CC(=O)N[CH](CCCCN)C(=O)N[CH](CCCNC(N)=N)C=O | | InChi: | InChI=1S/C14H28N6O3/c1-10(22)19-12(6-2-3-7-15)13(23)20-11(9-21)5-4-8-18-14(16)17/h9,11-12H,2-8,15H2,1H3,(H,19,22)(H,20,23)(H4,16,17,18)/t11-,12-/m0/s1 | | Definition date: | 2016-12-05 | | Last modified: | 2017-06-09 | | Release date: | 2017-06-14 | | Identifier: | (2~{S})-2-acetamido-6-azanyl-~{N}-[(2~{S})-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]hexanamide |
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 | | Q46 | | Name: | Fe4 H S5 | | Formula: | Fe4 H S5 | | SMILES: | S[Fe]12[S+]3[Fe]4[S+]5[Fe]3[S+]1[Fe]5[S+]24 | | InChi: | InChI=1S/4Fe.H2S.4S/h | | Definition date: | 2016-12-06 | | Last modified: | 2017-06-09 | | Release date: | 2017-06-14 |
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 | | 8T5 | | Name: | (1~{S},4~{S},7~{R},10~{R})-14-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-2-oxidanylidene-3,14-diazatricyclo[8.4.0.0^{3,7}]tetradec-8-ene-4-carboxylic acid | | Formula: | C36 H42 Cl N5 O7 | | SMILES: | CC(=O)N[CH](Cc1ccccc1Cl)C(=O)N2CCC[C]23C=C[CH]4CC[CH](N4C3=O)C(=O)N5CCC[CH]6C=C[CH]7CC[CH](N7C(=O)[CH]56)C(O)=O | | InChi: | InChI=1S/C36H42ClN5O7/c1-21(43)38-27(20-23-6-2-3-8-26(23)37)31(44)40-19-5-16-36(40)17-15-25-11-13-28(42(25)35(36)49)32(45)39-18-4-7-22-9-10-24-12-14-29(34(47)48)41(24)33(46)30(22)39/h2-3,6,8-10,15,17,22,24-25,27-30H,4-5,7,11-14,16,18-20H2,1H3,(H,38,43)(H,47,48)/t22-,24+,25+,27+,28+,29+,30+,36-/m1/s1 | | Definition date: | 2017-03-06 | | Last modified: | 2017-06-09 | | Release date: | 2017-06-14 | | Identifier: | (1~{S},4~{S},7~{R},10~{R})-14-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-2-oxidanylidene-3,14-diazatricyclo[8.4.0.0^{3,7}]tetradec-8-ene-4-carboxylic acid |
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 | | 8E7 | | Name: | 2-(decylamino)ethane-1-thiol | | Formula: | C12 H27 N S | | SMILES: | CCCCCCCCCCNCCS | | InChi: | InChI=1S/C12H27NS/c1-2-3-4-5-6-7-8-9-10-13-11-12-14/h13-14H,2-12H2,1H3 | | Definition date: | 2017-01-27 | | Last modified: | 2017-06-09 | | Release date: | 2017-06-14 | | Identifier: | 2-(decylamino)ethane-1-thiol |
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 | | 8EA | | Name: | N-(2-{[(4-chlorophenyl)methyl]disulfanyl}ethyl)decan-1-amine | | Formula: | C19 H32 Cl N S2 | | SMILES: | C(CCCCCCCC)CNCCSSCc1ccc(cc1)Cl | | InChi: | InChI=1S/C19H32ClNS2/c1-2-3-4-5-6-7-8-9-14-21-15-16-22-23-17-18-10-12-19(20)13-11-18/h10-13,21H,2-9,14-17H2,1H3 | | Definition date: | 2017-01-27 | | Last modified: | 2017-06-09 | | Release date: | 2017-06-14 | | Identifier: | N-(2-{[(4-chlorophenyl)methyl]disulfanyl}ethyl)decan-1-amine |
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 | | 8NJ | | Name: | 6-methyl-4-(2-phenoxyphenyl)-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one | | Formula: | C20 H16 N2 O2 | | SMILES: | c1cccc(c1)Oc2ccccc2C=4c3ccnc3C(N(C=4)C)=O | | InChi: | InChI=1S/C20H16N2O2/c1-22-13-17(16-11-12-21-19(16)20(22)23)15-9-5-6-10-18(15)24-14-7-3-2-4-8-14/h2-13,21H,1H3 | | Definition date: | 2017-02-22 | | Last modified: | 2017-06-09 | | Release date: | 2017-06-14 | | Identifier: | 6-methyl-4-(2-phenoxyphenyl)-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one |
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 | | 8NP | | Name: | 3-methyl-5-(2-phenoxyphenyl)pyridin-2(1H)-one | | Formula: | C18 H15 N O2 | | SMILES: | c1cccc(c1)Oc2c(cccc2)C=3C=C(C(NC=3)=O)C | | InChi: | InChI=1S/C18H15NO2/c1-13-11-14(12-19-18(13)20)16-9-5-6-10-17(16)21-15-7-3-2-4-8-15/h2-12H,1H3,(H,19,20) | | Definition date: | 2017-02-22 | | Last modified: | 2017-06-09 | | Release date: | 2017-06-14 | | Identifier: | 3-methyl-5-(2-phenoxyphenyl)pyridin-2(1H)-one |
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 | | 9DZ | | Name: | (2~{S})-2-azanyl-5-(3,5-dimethylphenyl)pentanamide | | Formula: | C13 H20 N2 O | | SMILES: | Cc1cc(C)cc(CCC[CH](N)C(N)=O)c1 | | InChi: | InChI=1S/C13H20N2O/c1-9-6-10(2)8-11(7-9)4-3-5-12(14)13(15)16/h6-8,12H,3-5,14H2,1-2H3,(H2,15,16)/t12-/m0/s1 | | Definition date: | 2017-05-11 | | Last modified: | 2017-06-09 | | Release date: | 2017-06-14 | | Identifier: | (2~{S})-2-azanyl-5-(3,5-dimethylphenyl)pentanamide |
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 | | 9EW | | Name: | 1,2-benzoxazol-3-ol | | Formula: | C7 H5 N O2 | | SMILES: | Oc1noc2ccccc12 | | InChi: | InChI=1S/C7H5NO2/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) | | Definition date: | 2017-05-15 | | Last modified: | 2017-06-09 | | Release date: | 2017-06-14 | | Identifier: | 1,2-benzoxazol-3-ol |
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 | | 9EZ | | Name: | 2-methyl-5-phenyl-pyrazol-3-amine | | Formula: | C10 H11 N3 | | SMILES: | Cn1nc(cc1N)c2ccccc2 | | InChi: | InChI=1S/C10H11N3/c1-13-10(11)7-9(12-13)8-5-3-2-4-6-8/h2-7H,11H2,1H3 | | Definition date: | 2017-05-15 | | Last modified: | 2017-06-09 | | Release date: | 2017-06-14 | | Identifier: | 2-methyl-5-phenyl-pyrazol-3-amine |
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