| Q3Q | Name: | Carborane closo-butyl-sulfonamide | Formula: | C6 H10 B10 N O2 S | SMILES: | N[S](=O)(=O)CCCC[C]1234[B]567[B]89%10[B]%11%12%13[B]58%14[B]%11%15%16[B]%12%17%18[B]9%13%19[B]16%10[B]2%17%19[C]3%15%18[B]47%14%16 | InChi: | InChI=1S/C6H10B10NO2S/c17-20(18,19)4-2-1-3-6-5-7(6)9(5)10(5)8(5,6)12(6)11(6,7)13(7,9)15(9,10)14(8,10,12)16(11,12,13)15/h1-4H2,(H2,17,18,19) | Definition date: | 2020-05-07 | Last modified: | 2020-10-23 | Release date: | 2020-10-28 |
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| Q3T | Name: | Carborane methyl-sulfonamide | Formula: | C3 H4 B10 N O2 S | SMILES: | N[S](=O)(=O)C[C]1234[B]567[B]89%10[B]%11%12%13[B]58%14[B]%11%15%16[B]%12%17%18[B]9%13%19[B]16%10[B]2%17%19[C]3%15%18[B]47%14%16 | InChi: | InChI=1S/C3H4B10NO2S/c14-17(15,16)1-3-2-4(3)6(2)7(2)5(2,3)9(3)8(3,4)10(4,6)12(6,7)11(5,7,9)13(8,9,10)12/h1H2,(H2,14,15,16) | Definition date: | 2020-05-07 | Last modified: | 2020-10-23 | Release date: | 2020-10-28 |
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| Q4B | Name: | Carborane nido-pentyl-sulfonamide | Formula: | C7 H12 B9 N O2 S | SMILES: | N[S](=O)(=O)CCCCC[C+]123[B-]45[B-]67[B+]89[C]1%10[B]8%11%12[B]69%13[B]47%14[B]25%15[B]3%10%11[B]%12%13%14%15 | InChi: | InChI=1S/C7H12B9NO2S/c17-20(18,19)5-3-1-2-4-7-6-8-10-9(7)13(7)11(6,7)12(6,8)14(8,10)15(9,10,13)16(11,12,13)14/h1-5H2,(H2,17,18,19) | Definition date: | 2020-05-07 | Last modified: | 2020-10-23 | Release date: | 2020-10-28 |
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| RMW | Name: | [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{R})-2,2-dimethyl-4-[[3-[2-[(1~{R})-2-(1-methylpyridin-4-yl)-1-naphthalen-1-yl-ethyl]sulfanylethylamino]-3-oxidanylidene-propyl]amino]-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate | Formula: | C39 H52 N8 O16 P3 S | SMILES: | C[n+]1ccc(C[CH](SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O[P](O)(O)=O)n3cnc4c(N)ncnc34)c5cccc6ccccc56)cc1 | InChi: | InChI=1S/C39H51N8O16P3S/c1-39(2,21-60-66(57,58)63-65(55,56)59-20-28-33(62-64(52,53)54)32(49)38(61-28)47-23-45-31-35(40)43-22-44-36(31)47)34(50)37(51)42-14-11-30(48)41-15-18-67-29(19-24-12-16-46(3)17-13-24)27-10-6-8-25-7-4-5-9-26(25)27/h4-10,12-13,16-17,22-23,28-29,32-34,38,49-50H,11,14-15,18-21H2,1-3H3,(H7-,40,41,42,43,44,48,51,52,53,54,55,56,57,58)/p+1/t28-,29-,32-,33-,34+,38-/m1/s1 | Definition date: | 2020-10-09 | Last modified: | 2020-10-23 | Release date: | 2020-10-28 | Identifier: | [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{R})-2,2-dimethyl-4-[[3-[2-[(1~{R})-2-(1-methylpyridin-1-ium-4-yl)-1-naphthalen-1-yl-ethyl]sulfanylethylamino]-3-oxidanylidene-propyl]amino]-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate |
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| RN2 | Name: | Calpeptin | Formula: | C20 H32 N2 O4 | SMILES: | CCCC[CH](CO)NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1 | InChi: | InChI=1S/C20H32N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,15,17-18,23H,4-5,11-14H2,1-3H3,(H,21,24)(H,22,25)/t17-,18-/m0/s1 | Definition date: | 2020-10-09 | Last modified: | 2020-10-23 | Release date: | 2020-10-28 | Identifier: | (phenylmethyl) ~{N}-[(2~{S})-4-methyl-1-[[(2~{S})-1-oxidanylhexan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]carbamate |
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| RRB | Name: | [(2~{R},3~{S},4~{R},5~{R})-5-[7-azanyl-5-(hydroxymethyl)benzimidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-(4-hydroxyphenyl)propanoyl]sulfamate | Formula: | C22 H27 N5 O9 S | SMILES: | N[CH](Cc1ccc(O)cc1)C(=O)N[S](=O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4cc(CO)cc(N)c34 | InChi: | InChI=1S/C22H27N5O9S/c23-14-6-12(8-28)7-16-18(14)27(10-25-16)22-20(31)19(30)17(36-22)9-35-37(33,34)26-21(32)15(24)5-11-1-3-13(29)4-2-11/h1-4,6-7,10,15,17,19-20,22,28-31H,5,8-9,23-24H2,(H,26,32)/t15-,17+,19+,20+,22+/m0/s1 | Definition date: | 2020-10-20 | Last modified: | 2020-10-23 | Release date: | 2020-10-28 | Identifier: | [(2~{R},3~{S},4~{R},5~{R})-5-[7-azanyl-5-(hydroxymethyl)benzimidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-(4-hydroxyphenyl)propanoyl]sulfamate |
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| RRW | Name: | [(2~{R},3~{S},4~{R},5~{R})-5-[7-azanyl-5-(hydroxymethyl)benzimidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate | Formula: | C19 H29 N5 O8 S | SMILES: | CC(C)C[CH](N)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3cc(CO)cc(N)c23 | InChi: | InChI=1S/C19H29N5O8S/c1-9(2)3-12(21)18(28)23-33(29,30)31-7-14-16(26)17(27)19(32-14)24-8-22-13-5-10(6-25)4-11(20)15(13)24/h4-5,8-9,12,14,16-17,19,25-27H,3,6-7,20-21H2,1-2H3,(H,23,28)/t12-,14+,16+,17+,19+/m0/s1 | Definition date: | 2020-10-20 | Last modified: | 2020-10-23 | Release date: | 2020-10-28 | Identifier: | [(2~{R},3~{S},4~{R},5~{R})-5-[7-azanyl-5-(hydroxymethyl)benzimidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate |
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| RWS | Name: | 1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine | Formula: | C8 H13 N3 S | SMILES: | n1nc(C)sc1N2CCCCC2 | InChi: | InChI=1S/C8H13N3S/c1-7-9-10-8(12-7)11-5-3-2-4-6-11/h2-6H2,1H3 | Definition date: | 2020-02-28 | Last modified: | 2020-10-23 | Release date: | 2020-10-28 | Identifier: | 1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine |
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| RWV | Name: | 1-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl}methanamine | Formula: | C11 H19 N3 S | SMILES: | N1(CCC(CC1)CN)Cc2csc(n2)C | InChi: | InChI=1S/C11H19N3S/c1-9-13-11(8-15-9)7-14-4-2-10(6-12)3-5-14/h8,10H,2-7,12H2,1H3 | Definition date: | 2020-02-28 | Last modified: | 2020-10-23 | Release date: | 2020-10-28 | Identifier: | 1-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl}methanamine |
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| RX7 | Name: | 2-methyl-2-{[(3-methylthiophen-2-yl)methyl]amino}propan-1-ol | Formula: | C10 H17 N O S | SMILES: | c1(c(C)ccs1)CNC(C)(C)CO | InChi: | InChI=1S/C10H17NOS/c1-8-4-5-13-9(8)6-11-10(2,3)7-12/h4-5,11-12H,6-7H2,1-3H3 | Definition date: | 2020-02-28 | Last modified: | 2020-10-23 | Release date: | 2020-10-28 | Identifier: | 2-methyl-2-{[(3-methylthiophen-2-yl)methyl]amino}propan-1-ol |
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| RXG | Name: | 2-(4-fluorophenoxy)-1-(1H-pyrrol-1-yl)ethan-1-one | Formula: | C12 H10 F N O2 | SMILES: | C(Oc1ccc(cc1)F)C(=O)n2cccc2 | InChi: | InChI=1S/C12H10FNO2/c13-10-3-5-11(6-4-10)16-9-12(15)14-7-1-2-8-14/h1-8H,9H2 | Definition date: | 2020-02-28 | Last modified: | 2020-10-23 | Release date: | 2020-10-28 | Identifier: | 2-(4-fluorophenoxy)-1-(1H-pyrrol-1-yl)ethan-1-one |
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| RXJ | Name: | 4-(4-methylpiperazin-1-yl)benzonitrile | Formula: | C12 H15 N3 | SMILES: | N2(c1ccc(cc1)C#N)CCN(CC2)C | InChi: | InChI=1S/C12H15N3/c1-14-6-8-15(9-7-14)12-4-2-11(10-13)3-5-12/h2-5H,6-9H2,1H3 | Definition date: | 2020-02-28 | Last modified: | 2020-10-23 | Release date: | 2020-10-28 | Identifier: | 4-(4-methylpiperazin-1-yl)benzonitrile |
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| RXS | Name: | 3-[(2-methyl-1H-imidazol-1-yl)methyl]benzonitrile | Formula: | C12 H11 N3 | SMILES: | n2(Cc1cc(ccc1)C#N)c(ncc2)C | InChi: | InChI=1S/C12H11N3/c1-10-14-5-6-15(10)9-12-4-2-3-11(7-12)8-13/h2-7H,9H2,1H3 | Definition date: | 2020-02-28 | Last modified: | 2020-10-23 | Release date: | 2020-10-28 | Identifier: | 3-[(2-methyl-1H-imidazol-1-yl)methyl]benzonitrile |
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| S3W | Name: | N-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-N'-[(1-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxytetrahydro-2H-pyran-2-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]butanediamide | Formula: | C20 H33 N5 O12 | SMILES: | n2c(CNC(CCC(NC1C(C(C(O)C(CO)O1)O)O)=O)=O)cn(n2)CC3C(O)C(C(C(OC)O3)O)O | InChi: | InChI=1S/C20H33N5O12/c1-35-20-18(34)16(32)13(29)9(37-20)6-25-5-8(23-24-25)4-21-11(27)2-3-12(28)22-19-17(33)15(31)14(30)10(7-26)36-19/h5,9-10,13-20,26,29-34H,2-4,6-7H2,1H3,(H,21,27)(H,22,28)/t9-,10+,13-,14+,15+,16+,17-,18-,19-,20+/m1/s1 | Definition date: | 2019-12-18 | Last modified: | 2020-10-23 | Release date: | 2020-10-28 | Identifier: | N-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-N'-[(1-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxytetrahydro-2H-pyran-2-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]butanediamide (non-preferred name) |
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| O0Z | Name: | (2~{S})-2-(butylamino)-3-(1~{H}-indol-3-yl)-~{N}-[2-[(4~{R})-1-(phenylmethyl)azepan-4-yl]ethyl]propanamide | Formula: | C30 H42 N4 O | SMILES: | CCCCN[CH](Cc1c[nH]c2ccccc12)C(=O)NCC[CH]3CCCN(CC3)Cc4ccccc4 | InChi: | InChI=1S/C30H42N4O/c1-2-3-17-31-29(21-26-22-33-28-14-8-7-13-27(26)28)30(35)32-18-15-24-12-9-19-34(20-16-24)23-25-10-5-4-6-11-25/h4-8,10-11,13-14,22,24,29,31,33H,2-3,9,12,15-21,23H2,1H3,(H,32,35)/t24-,29+/m1/s1 | Definition date: | 2020-01-16 | Last modified: | 2020-10-23 | Release date: | 2020-10-28 | Identifier: | (2~{S})-2-(butylamino)-3-(1~{H}-indol-3-yl)-~{N}-[2-[(4~{R})-1-(phenylmethyl)azepan-4-yl]ethyl]propanamide |
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| U4G | Name: | N-octylguanidine | Formula: | C9 H21 N3 | SMILES: | C(C)CCCCCCNC(N)=N | InChi: | InChI=1S/C9H21N3/c1-2-3-4-5-6-7-8-12-9(10)11/h2-8H2,1H3,(H4,10,11,12) | Definition date: | 2020-04-16 | Last modified: | 2020-10-23 | Release date: | 2020-10-28 | Identifier: | N-octylguanidine |
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| HU5 | Name: | (1R,2S,5S)-N-[(1S)-3-AMINO-1-(CYCLOBUTYLMETHYL)-2,3-DIOXOPROPYL]-3-[(2S)-2-{[(TERT-BUTYLAMINO)CARBONYL]AMINO}-3,3-DIMET
HYLBUTANOYL]-6,6-DIMETHYL-3-AZABICYCLO[3.1.0]HEXANE-2-CARBOXAMIDE | Formula: | C27 H45 N5 O5 | SMILES: | O=C(N3C(C(=O)NC(C(=O)C(=O)N)CC1CCC1)C2C(C)(C2C3)C)C(NC(=O)NC(C)(C)C)C(C)(C)C | InChi: | InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16-,17-,18-,20+/m0/s1 | Synonyms: | Boceprevir | Definition date: | 2007-01-09 | Last modified: | 2020-10-22 | Identifier: | (1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide |
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| QEL | Name: | 4-[(1R,2S)-2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol | Formula: | C21 H27 N O2 | SMILES: | OC(c1ccc(O)cc1)C(N2CCC(CC2)Cc3ccccc3)C | InChi: | InChI=1S/C21H27NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16,18,21,23-24H,11-15H2,1H3/t16-,21-/m0/s1 | Synonyms: | Ifenprodil | Definition date: | 2011-01-28 | Last modified: | 2020-10-21 | Identifier: | 4-[(1R,2S)-2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol |
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| 42D | Name: | 3,5-dideoxy-5-[(methoxycarbonyl)amino]-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid | Formula: | C11 H19 N O10 | SMILES: | O=C(O)C1(O)OC(C(O)C(O)CO)C(NC(=O)OC)C(O)C1 | InChi: | InChI=1S/C11H19NO10/c1-21-10(19)12-6-4(14)2-11(20,9(17)18)22-8(6)7(16)5(15)3-13/h4-8,13-16,20H,2-3H2,1H3,(H,12,19)(H,17,18)/t4-,5+,6+,7+,8+,11+/m0/s1 | Synonyms: | 3,5-dideoxy-5-[(methoxycarbonyl)amino]-D-glycero-alpha-D-galacto-non-2-ulosonic acid | Definition date: | 2009-04-27 | Last modified: | 2020-10-19 | Identifier: | 3,5-dideoxy-5-[(methoxycarbonyl)amino]-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid |
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| YO3 | Name: | YO3-biotin | Formula: | C21 H19 N2 O | SMILES: | CN2C=CC(c1c2cccc1)=[C@H][C@H]=[C@H]c3[n+](c4c(o3)cccc4)C | InChi: | InChI=1S/C21H19N2O/c1-22-15-14-16(17-9-3-4-10-18(17)22)8-7-13-21-23(2)19-11-5-6-12-20(19)24-21/h3-15H,1-2H3/q+1 | Synonyms: | 3-methyl-2-[(1E,3E)-3-(1-methylquinolin-4(1H)-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium | Definition date: | 2019-10-17 | Last modified: | 2020-10-16 | Release date: | 2020-10-21 | Identifier: | 3-methyl-2-[(1E,3E)-3-(1-methylquinolin-4(1H)-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium |
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| VU7 | Name: | 6-fluoro-2-(2'-fluoro[1,1'-biphenyl]-4-yl)-N-methoxy-3-methylquinoline-4-carboxamide | Formula: | C24 H18 F2 N2 O2 | SMILES: | CONC(=O)c1c(C)c(nc2c1cc(cc2)F)c4ccc(c3c(cccc3)F)cc4 | InChi: | InChI=1S/C24H18F2N2O2/c1-14-22(24(29)28-30-2)19-13-17(25)11-12-21(19)27-23(14)16-9-7-15(8-10-16)18-5-3-4-6-20(18)26/h3-13H,1-2H3,(H,28,29) | Definition date: | 2020-09-15 | Last modified: | 2020-10-16 | Release date: | 2020-10-21 | Identifier: | 6-fluoro-2-(2'-fluoro[1,1'-biphenyl]-4-yl)-N-methoxy-3-methylquinoline-4-carboxamide |
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| E5O | Name: | 2-bromanyl-9-ethyl-~{N},~{N},7-trimethyl-3-thia-1$l^{4},5,6$l^{4},10-tetraza-2$l^{4}-cupratricyclo[6.4.0.0^{2,6}]dodeca-1(8),4,6,9,11-pentaen-4-amine | Formula: | C11 H16 Br Cu N5 S | SMILES: | CCc1ncc[n+]2c1C(=[N+]3N=C(S[Cu--]23Br)N(C)C)C | InChi: | InChI=1S/C11H17N5S.BrH.Cu/c1-5-9-10(13-7-6-12-9)8(2)14-15-11(17)16(3)4 | Definition date: | 2019-10-18 | Last modified: | 2020-10-16 | Release date: | 2020-10-21 | Identifier: | 2-bromanyl-9-ethyl-~{N},~{N},7-trimethyl-3-thia-1$l^{4},5,6$l^{4},10-tetraza-2$l^{4}-cupratricyclo[6.4.0.0^{2,6}]dodeca-1(8),4,6,9,11-pentaen-4-amine |
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| N07 | Name: | [3'-(5-methyl-1,3,4-oxadiazol-2-yl)[1,1'-biphenyl]-3-yl](piperidin-1-yl)methanone | Formula: | C21 H21 N3 O2 | SMILES: | Cc1nnc(o1)c2cccc(c2)c3cccc(c3)C(=O)N4CCCCC4 | InChi: | InChI=1S/C21H21N3O2/c1-15-22-23-20(26-15)18-9-5-7-16(13-18)17-8-6-10-19(14-17)21(25)24-11-3-2-4-12-24/h5-10,13-14H,2-4,11-12H2,1H3 | Definition date: | 2019-04-26 | Last modified: | 2020-10-16 | Release date: | 2020-10-21 | Identifier: | [3'-(5-methyl-1,3,4-oxadiazol-2-yl)[1,1'-biphenyl]-3-yl](piperidin-1-yl)methanone |
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| ND5 | Name: | 3-[(~{E})-[3,5-bis(bromanyl)-2-oxidanyl-phenyl]methylideneamino]oxypropanoic acid | Formula: | C10 H9 Br2 N O4 | SMILES: | OC(=O)CCON=Cc1cc(Br)cc(Br)c1O | InChi: | InChI=1S/C10H9Br2NO4/c11-7-3-6(10(16)8(12)4-7)5-13-17-2-1-9(14)15/h3-5,16H,1-2H2,(H,14,15)/b13-5+ | Definition date: | 2019-11-22 | Last modified: | 2020-10-16 | Release date: | 2020-10-21 | Identifier: | 3-[(~{E})-[3,5-bis(bromanyl)-2-oxidanyl-phenyl]methylideneamino]oxypropanoic acid |
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| OWW | Name: | 3-[(3~{R})-3-[aminocarbonyl(oxidanyl)amino]but-1-ynyl]-~{N}-[(3~{S})-3-phenyl-3-[4-(trifluoromethyloxy)phenyl]propyl]benzamide | Formula: | C28 H26 F3 N3 O4 | SMILES: | C[CH](C#Cc1cccc(c1)C(=O)NCC[CH](c2ccccc2)c3ccc(OC(F)(F)F)cc3)N(O)C(N)=O | InChi: | InChI=1S/C28H26F3N3O4/c1-19(34(37)27(32)36)10-11-20-6-5-9-23(18-20)26(35)33-17-16-25(21-7-3-2-4-8-21)22-12-14-24(15-13-22)38-28(29,30)31/h2-9,12-15,18-19,25,37H,16-17H2,1H3,(H2,32,36)(H,33,35)/t19-,25+/m1/s1 | Definition date: | 2020-04-06 | Last modified: | 2020-10-16 | Release date: | 2020-10-21 | Identifier: | 3-[(3~{R})-3-[aminocarbonyl(oxidanyl)amino]but-1-ynyl]-~{N}-[(3~{S})-3-phenyl-3-[4-(trifluoromethyloxy)phenyl]propyl]benzamide |
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