| { |
| "C1CNC1": { |
| "cid": 10422, |
| "pubchem_iupac": "azetidine", |
| "pubchem_formula": "C3H7N", |
| "pubchem_smiles": "C1CNC1", |
| "pubchem_mw": "57.09", |
| "pubchem_cas": "503-29-7" |
| }, |
| "NCc1ccccc1": { |
| "cid": 7504, |
| "pubchem_iupac": "phenylmethanamine", |
| "pubchem_formula": "C7H9N", |
| "pubchem_smiles": "C1=CC=C(C=C1)CN", |
| "pubchem_mw": "107.15", |
| "pubchem_cas": "100-46-9" |
| }, |
| "Cc1ccccc1N": { |
| "cid": 7242, |
| "pubchem_iupac": "2-methylaniline", |
| "pubchem_formula": "C7H9N", |
| "pubchem_smiles": "CC1=CC=CC=C1N", |
| "pubchem_mw": "107.15", |
| "pubchem_cas": "95-53-4" |
| }, |
| "C1CCNC1": { |
| "cid": 31268, |
| "pubchem_iupac": "pyrrolidine", |
| "pubchem_formula": "C4H9N", |
| "pubchem_smiles": "C1CCNC1", |
| "pubchem_mw": "71.12", |
| "pubchem_cas": "123-75-1" |
| }, |
| "Nc1ccc(O)cc1": { |
| "cid": 403, |
| "pubchem_iupac": "4-aminophenol", |
| "pubchem_formula": "C6H7NO", |
| "pubchem_smiles": "C1=CC(=CC=C1N)O", |
| "pubchem_mw": "109.13", |
| "pubchem_cas": "123-30-8" |
| }, |
| "CC1COCCNC1C": { |
| "cid": 57973748, |
| "pubchem_iupac": "5,6-dimethyl-1,4-oxazepane", |
| "pubchem_formula": "C7H15NO", |
| "pubchem_smiles": "CC1COCCNC1C", |
| "pubchem_mw": "129.20", |
| "pubchem_cas": "" |
| }, |
| "CC(C)(C)OC(=O)N1CCNCC1": { |
| "cid": 143452, |
| "pubchem_iupac": "tert-butyl piperazine-1-carboxylate", |
| "pubchem_formula": "C9H18N2O2", |
| "pubchem_smiles": "CC(C)(C)OC(=O)N1CCNCC1", |
| "pubchem_mw": "186.25", |
| "pubchem_cas": "57260-71-6" |
| }, |
| "Nc1ccccc1Cl": { |
| "cid": 7240, |
| "pubchem_iupac": "2-chloroaniline", |
| "pubchem_formula": "C6H6ClN", |
| "pubchem_smiles": "C1=CC=C(C(=C1)N)Cl", |
| "pubchem_mw": "127.57", |
| "pubchem_cas": "95-51-2" |
| }, |
| "Nc1ccccc1O": { |
| "cid": 5801, |
| "pubchem_iupac": "2-aminophenol", |
| "pubchem_formula": "C6H7NO", |
| "pubchem_smiles": "C1=CC=C(C(=C1)N)O", |
| "pubchem_mw": "109.13", |
| "pubchem_cas": "95-55-6" |
| }, |
| "Nc1ccc(Br)cc1": { |
| "cid": 7807, |
| "pubchem_iupac": "4-bromoaniline", |
| "pubchem_formula": "C6H6BrN", |
| "pubchem_smiles": "C1=CC(=CC=C1N)Br", |
| "pubchem_mw": "172.02", |
| "pubchem_cas": "106-40-1" |
| }, |
| "COc1cccc(N)c1": { |
| "cid": 10824, |
| "pubchem_iupac": "3-methoxyaniline", |
| "pubchem_formula": "C7H9NO", |
| "pubchem_smiles": "COC1=CC=CC(=C1)N", |
| "pubchem_mw": "123.15", |
| "pubchem_cas": "536-90-3" |
| }, |
| "CC1CN(C(=O)OC(C)(C)C)CC(C)N1": { |
| "cid": 22219990, |
| "pubchem_iupac": "tert-butyl 3,5-dimethylpiperazine-1-carboxylate", |
| "pubchem_formula": "C11H22N2O2", |
| "pubchem_smiles": "CC1CN(CC(N1)C)C(=O)OC(C)(C)C", |
| "pubchem_mw": "214.30", |
| "pubchem_cas": "639068-43-2" |
| }, |
| "CNCCNC": { |
| "cid": 8070, |
| "pubchem_iupac": "N,N'-dimethylethane-1,2-diamine", |
| "pubchem_formula": "C4H12N2", |
| "pubchem_smiles": "CNCCNC", |
| "pubchem_mw": "88.15", |
| "pubchem_cas": "110-70-3" |
| }, |
| "Nc1cccc(O)c1": { |
| "cid": 11568, |
| "pubchem_iupac": "3-aminophenol", |
| "pubchem_formula": "C6H7NO", |
| "pubchem_smiles": "C1=CC(=CC(=C1)O)N", |
| "pubchem_mw": "109.13", |
| "pubchem_cas": "591-27-5" |
| }, |
| "Nc1ccc(F)cc1": { |
| "cid": 9731, |
| "pubchem_iupac": "4-fluoroaniline", |
| "pubchem_formula": "C6H6FN", |
| "pubchem_smiles": "C1=CC(=CC=C1N)F", |
| "pubchem_mw": "111.12", |
| "pubchem_cas": "371-40-4" |
| }, |
| "Nc1cccc(C(F)(F)F)c1": { |
| "cid": 7375, |
| "pubchem_iupac": "3-(trifluoromethyl)aniline", |
| "pubchem_formula": "C7H6F3N", |
| "pubchem_smiles": "C1=CC(=CC(=C1)N)C(F)(F)F", |
| "pubchem_mw": "161.12", |
| "pubchem_cas": "98-16-8" |
| }, |
| "Brc1ccc2c(c1)NCCC2": { |
| "cid": 13865047, |
| "pubchem_iupac": "7-bromo-1,2,3,4-tetrahydroquinoline", |
| "pubchem_formula": "C9H10BrN", |
| "pubchem_smiles": "C1CC2=C(C=C(C=C2)Br)NC1", |
| "pubchem_mw": "212.09", |
| "pubchem_cas": "114744-51-3" |
| }, |
| "C1CCCNCC1": { |
| "cid": 8119, |
| "pubchem_iupac": "azepane", |
| "pubchem_formula": "C6H13N", |
| "pubchem_smiles": "C1CCCNCC1", |
| "pubchem_mw": "99.17", |
| "pubchem_cas": "111-49-9" |
| }, |
| "NCc1ccccc1Br": { |
| "cid": 334072, |
| "pubchem_iupac": "(2-bromophenyl)methanamine", |
| "pubchem_formula": "C7H8BrN", |
| "pubchem_smiles": "C1=CC=C(C(=C1)CN)Br", |
| "pubchem_mw": "186.05", |
| "pubchem_cas": "3959-05-5" |
| }, |
| "NCc1cccc(Br)c1": { |
| "cid": 457587, |
| "pubchem_iupac": "(3-bromophenyl)methanamine", |
| "pubchem_formula": "C7H8BrN", |
| "pubchem_smiles": "C1=CC(=CC(=C1)Br)CN", |
| "pubchem_mw": "186.05", |
| "pubchem_cas": "10269-01-9" |
| }, |
| "Nc1cccc(Cl)c1": { |
| "cid": 7932, |
| "pubchem_iupac": "3-chloroaniline", |
| "pubchem_formula": "C6H6ClN", |
| "pubchem_smiles": "C1=CC(=CC(=C1)Cl)N", |
| "pubchem_mw": "127.57", |
| "pubchem_cas": "108-42-9" |
| }, |
| "Nc1ccc(C(F)(F)F)cc1": { |
| "cid": 9964, |
| "pubchem_iupac": "4-(trifluoromethyl)aniline", |
| "pubchem_formula": "C7H6F3N", |
| "pubchem_smiles": "C1=CC(=CC=C1C(F)(F)F)N", |
| "pubchem_mw": "161.12", |
| "pubchem_cas": "455-14-1" |
| }, |
| "C1CNCCN1": { |
| "cid": 4837, |
| "pubchem_iupac": "piperazine", |
| "pubchem_formula": "C4H10N2", |
| "pubchem_smiles": "C1CNCCN1", |
| "pubchem_mw": "86.14", |
| "pubchem_cas": "110-85-0" |
| }, |
| "C1CCNCC1": { |
| "cid": 8082, |
| "pubchem_iupac": "piperidine", |
| "pubchem_formula": "C5H11N", |
| "pubchem_smiles": "C1CCNCC1", |
| "pubchem_mw": "85.15", |
| "pubchem_cas": "110-89-4" |
| }, |
| "NCc1ccc(Br)cc1": { |
| "cid": 77571, |
| "pubchem_iupac": "(4-bromophenyl)methanamine", |
| "pubchem_formula": "C7H8BrN", |
| "pubchem_smiles": "C1=CC(=CC=C1CN)Br", |
| "pubchem_mw": "186.05", |
| "pubchem_cas": "3959-07-7" |
| }, |
| "NCc1ccccc1Cl": { |
| "cid": 66648, |
| "pubchem_iupac": "(2-chlorophenyl)methanamine", |
| "pubchem_formula": "C7H8ClN", |
| "pubchem_smiles": "C1=CC=C(C(=C1)CN)Cl", |
| "pubchem_mw": "141.60", |
| "pubchem_cas": "89-97-4" |
| }, |
| "COc1ccc(N)cc1": { |
| "cid": 7732, |
| "pubchem_iupac": "4-methoxyaniline", |
| "pubchem_formula": "C7H9NO", |
| "pubchem_smiles": "COC1=CC=C(C=C1)N", |
| "pubchem_mw": "123.15", |
| "pubchem_cas": "104-94-9" |
| }, |
| "CCOc1c(OCC)c(=O)c1=O": { |
| "cid": 123228, |
| "pubchem_iupac": "3,4-diethoxycyclobut-3-ene-1,2-dione", |
| "pubchem_formula": "C8H10O4", |
| "pubchem_smiles": "CCOC1=C(C(=O)C1=O)OCC", |
| "pubchem_mw": "170.16", |
| "pubchem_cas": "5231-87-8" |
| }, |
| "Nc1ccccc1Br": { |
| "cid": 11992, |
| "pubchem_iupac": "2-bromoaniline", |
| "pubchem_formula": "C6H6BrN", |
| "pubchem_smiles": "C1=CC=C(C(=C1)N)Br", |
| "pubchem_mw": "172.02", |
| "pubchem_cas": "615-36-1" |
| }, |
| "Nc1ccccc1": { |
| "cid": 6115, |
| "pubchem_iupac": "aniline", |
| "pubchem_formula": "C6H7N", |
| "pubchem_smiles": "C1=CC=C(C=C1)N", |
| "pubchem_mw": "93.13", |
| "pubchem_cas": "62-53-3" |
| }, |
| "Nc1ccc(Cl)cc1": { |
| "cid": 7812, |
| "pubchem_iupac": "4-chloroaniline", |
| "pubchem_formula": "C6H6ClN", |
| "pubchem_smiles": "C1=CC(=CC=C1N)Cl", |
| "pubchem_mw": "127.57", |
| "pubchem_cas": "106-47-8" |
| }, |
| "Cc1cccc(N)c1": { |
| "cid": 7934, |
| "pubchem_iupac": "3-methylaniline", |
| "pubchem_formula": "C7H9N", |
| "pubchem_smiles": "CC1=CC(=CC=C1)N", |
| "pubchem_mw": "107.15", |
| "pubchem_cas": "108-44-1" |
| }, |
| "NCc1ccc(Cl)cc1": { |
| "cid": 66036, |
| "pubchem_iupac": "(4-chlorophenyl)methanamine", |
| "pubchem_formula": "C7H8ClN", |
| "pubchem_smiles": "C1=CC(=CC=C1CN)Cl", |
| "pubchem_mw": "141.60", |
| "pubchem_cas": "104-86-9" |
| }, |
| "C1CSCN1": { |
| "cid": 10444, |
| "pubchem_iupac": "1,3-thiazolidine", |
| "pubchem_formula": "C3H7NS", |
| "pubchem_smiles": "C1CSCN1", |
| "pubchem_mw": "89.16", |
| "pubchem_cas": "504-78-9" |
| }, |
| "C1COCCN1": { |
| "cid": 8083, |
| "pubchem_iupac": "morpholine", |
| "pubchem_formula": "C4H9NO", |
| "pubchem_smiles": "C1COCCN1", |
| "pubchem_mw": "87.12", |
| "pubchem_cas": "110-91-8" |
| }, |
| "O=S1(=O)CCNCC1": { |
| "cid": 6484228, |
| "pubchem_iupac": "1,4-thiazinane 1,1-dioxide", |
| "pubchem_formula": "C4H9NO2S", |
| "pubchem_smiles": "C1CS(=O)(=O)CCN1", |
| "pubchem_mw": "135.19", |
| "pubchem_cas": "39093-93-1" |
| }, |
| "CC(N)CNC(C)C": { |
| "cid": 21491528, |
| "pubchem_iupac": "1-N-propan-2-ylpropane-1,2-diamine", |
| "pubchem_formula": "C6H16N2", |
| "pubchem_smiles": "CC(C)NCC(C)N", |
| "pubchem_mw": "116.20", |
| "pubchem_cas": "64034-07-7" |
| }, |
| "Nc1cccc(Br)c1": { |
| "cid": 11562, |
| "pubchem_iupac": "3-bromoaniline", |
| "pubchem_formula": "C6H6BrN", |
| "pubchem_smiles": "C1=CC(=CC(=C1)Br)N", |
| "pubchem_mw": "172.02", |
| "pubchem_cas": "591-19-5" |
| }, |
| "C1CNCSC1": { |
| "cid": 120280, |
| "pubchem_iupac": "1,3-thiazinane", |
| "pubchem_formula": "C4H9NS", |
| "pubchem_smiles": "C1CNCSC1", |
| "pubchem_mw": "103.19", |
| "pubchem_cas": "543-71-5" |
| }, |
| "Cc1ccc(N)cc1": { |
| "cid": 7813, |
| "pubchem_iupac": "4-methylaniline", |
| "pubchem_formula": "C7H9N", |
| "pubchem_smiles": "CC1=CC=C(C=C1)N", |
| "pubchem_mw": "107.15", |
| "pubchem_cas": "106-49-0" |
| }, |
| "COc1ccccc1N": { |
| "cid": 7000, |
| "pubchem_iupac": "2-methoxyaniline", |
| "pubchem_formula": "C7H9NO", |
| "pubchem_smiles": "COC1=CC=CC=C1N", |
| "pubchem_mw": "123.15", |
| "pubchem_cas": "90-04-0" |
| } |
| } |
