smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cc1cc(C)c([N+](=O)[O-])c(C)c1F 98177653 AZZZUUYOJHASHN-UHFFFAOYSA-N 183.182 2.659 5 20 AFBD CCCOc1ccc(C)cc1[N+](=O)[O-] 36448503 PKZKAJZURUCKCJ-UHFFFAOYSA-N 195.218 2.692 5 20 AFBD CCCOc1ccc(F)cc1[N+](=O)[O-] 115313178 PAPAXBJEHMDNPB-UHFFFAOYSA-N 199.181 2.523 5 20 AFBD CCCOc1cc([N+](=O)[O-])ccc1C 231541564 TUNWHCCPWKDVEB-UHFFFAOYSA-N 195.218 2.692 5 20 AFBD CCNc1c(C)ccc([N+](=O)[O-])c1C 306402287 QOZDQZQPNGVCQD-UHFFFAOYSA-N 194.234 2.643 5 20 AFBD CCCOc1ccc([N+](=O)[O-])c(F)c1 82254394 RDRWAMYDJLVUCE-UHFFFAOYSA-N 199.181 2.523 5 20 AFBD CS/C=C/c1ccc([N+](=O)[O-])o1 306494534 XSOIFGRNCNMKKA-SNAWJCMRSA-N 185.204 2.522 5 20 AFBD CCn1ccc2c([N+](=O)[O-])cccc21 126598774 KYHWOTSHMZSQMZ-UHFFFAOYSA-N 190.202 2.569 5 20 AFBD O=[N+]([O-])c1c[nH]c2cccc(Cl)c12 306628306 CNWSMCKDMGTKBS-UHFFFAOYSA-N 196.593 2.730 5 20 AFBD Cc1cc(Cl)cc(F)c1[N+](=O)[O-] 307307345 DPOIBVZBUPKCJC-UHFFFAOYSA-N 189.573 2.696 5 20 AFBD O=[N+]([O-])c1ccsc1NC1CCC1 307230854 AUGXFTBEKOXNHW-UHFFFAOYSA-N 198.247 2.621 5 20 AFBD Cc1c(F)cc(Cl)cc1[N+](=O)[O-] 44184802 YSOBDYQLSRVAOD-UHFFFAOYSA-N 189.573 2.696 5 20 AFBD in-vitro Cc1cc(Cl)c([N+](=O)[O-])cc1F 98177656 HSYSLVSKIBTKMJ-UHFFFAOYSA-N 189.573 2.696 5 20 AFBD O=[N+]([O-])c1ccc(-c2ccoc2)cc1 167239050 XRWJIHSUDFWYJJ-UHFFFAOYSA-N 189.170 2.855 5 20 AFBD CC(=Cc1ccc(C)cc1)[N+](=O)[O-] 1857776745 JEKFDNFWPBWEKO-UHFFFAOYSA-N 177.203 2.633 5 20 AFBD O=[N+]([O-])c1sccc1NC1CCC1 306208044 ZYQJPJBPCSOBEP-UHFFFAOYSA-N 198.247 2.621 5 20 AFBD Cc1c(NC(C)C)cccc1[N+](=O)[O-] 35224166 JGCUXVJNBHDNAF-UHFFFAOYSA-N 194.234 2.724 5 20 AFBD Cc1ccc([N+](=O)[O-])c(C)c1C 39133590 HBPWZZBSVWZXTN-UHFFFAOYSA-N 165.192 2.520 5 20 AFBD CCCOc1cccc(C)c1[N+](=O)[O-] 113998652 XXKXDPYZFPPWBK-UHFFFAOYSA-N 195.218 2.692 5 20 AFBD O=[N+]([O-])c1ccccc1NC1CCC1 44481289 NPMKFQQJMYOLTP-UHFFFAOYSA-N 192.218 2.559 5 20 AFBD CC1(Nc2ccc([N+](=O)[O-])cc2)CC1 123291665 YOIRUWOKKQJZOZ-UHFFFAOYSA-N 192.218 2.559 5 20 AFBD CC[C@@H]1CNc2ccc([N+](=O)[O-])cc21 233932530 UENAZBZJMJUDFU-SSDOTTSWSA-N 192.218 2.514 5 20 AFBD O=[N+]([O-])c1cc2sccc2s1 201826926 MRAWYNDPWTUYSJ-UHFFFAOYSA-N 185.229 2.871 5 20 AFBD CC[C@H]1CNc2ccc([N+](=O)[O-])cc21 234063475 UENAZBZJMJUDFU-ZETCQYMHSA-N 192.218 2.514 5 20 AFBD O=[N+]([O-])c1cc(F)c2ccccc2c1 95829943 MTSIRTDZHYZHBJ-UHFFFAOYSA-N 191.161 2.887 5 20 AFBD O=[N+]([O-])c1ccc2ccccc2c1F 95830021 MHLZZAXGYDSTAK-UHFFFAOYSA-N 191.161 2.887 5 20 AFBD C=Cc1cc([N+](=O)[O-])ccc1Cl 202155632 UCIXXFFFLYVNMU-UHFFFAOYSA-N 183.594 2.891 5 20 AFBD CCSCc1ccc([N+](=O)[O-])cc1 34562796 YGESLTWVKQVGHW-UHFFFAOYSA-N 197.259 2.848 5 20 AFBD CC1(Nc2ccccc2[N+](=O)[O-])CC1 228884625 JOQKUOHGMOOZOK-UHFFFAOYSA-N 192.218 2.559 5 20 AFBD CCc1c[nH]c2c([N+](=O)[O-])cccc12 89203988 VRSYXTAFJJYROY-UHFFFAOYSA-N 190.202 2.639 5 20 AFBD Cc1cc(F)c([N+](=O)[O-])c(C)c1C 98177654 MVYZTPQLZPCCBI-UHFFFAOYSA-N 183.182 2.659 5 20 AFBD O=[N+]([O-])c1ccc(NC2CCC2)s1 307053783 KWTRFUSGWBRCHQ-UHFFFAOYSA-N 198.247 2.621 5 20 AFBD Cc1cc2ncsc2cc1[N+](=O)[O-] 45236289 FQRUUALTBAQUOP-UHFFFAOYSA-N 194.215 2.513 5 20 AFBD O=[N+]([O-])c1ccc(OC2CCC2)cc1 238596487 QPIVGXKRHQDXAR-UHFFFAOYSA-N 193.202 2.526 5 20 AFBD O=[N+]([O-])c1ccc(CC2CC2)cc1 5513490 GVEAGVFDOSZNJD-UHFFFAOYSA-N 177.203 2.547 5 20 AFBD CCc1cc(Cl)ccc1[N+](=O)[O-] 38350550 ZWKMZAZHKGXPBS-UHFFFAOYSA-N 185.610 2.811 5 20 AFBD C=Cc1c(F)ccc([N+](=O)[O-])c1F 95642973 NTFUUVUXZJOSPM-UHFFFAOYSA-N 185.129 2.516 5 20 AFBD CCSCc1ccccc1[N+](=O)[O-] 115933349 PDBNJEIBJRKTFT-UHFFFAOYSA-N 197.259 2.848 5 20 AFBD Cc1cc(NC2CC2)c([N+](=O)[O-])s1 596055403 IXDOWFGFYKNWAS-UHFFFAOYSA-N 198.247 2.539 5 20 AFBD CCC[C@@H](CC)SCC[N+](=O)[O-] 901548426 OXTJNUOHHNKMMI-MRVPVSSYSA-N 191.296 2.575 5 20 AFBD Nc1ccc2cc3ccccc3nc2c1 5935126 GHCKERHPOQWERJ-UHFFFAOYSA-N 194.237 2.970 5 20 AFBD CSCc1ccc(C)c([N+](=O)[O-])c1 865278055 LHLGZWJYXCKDDX-UHFFFAOYSA-N 197.259 2.766 5 20 AFBD CC[C@@H]1CNc2c1cccc2[N+](=O)[O-] 233932500 VMYFDLQICQRSLI-SSDOTTSWSA-N 192.218 2.514 5 20 AFBD O=[N+]([O-])c1c(F)cc(F)cc1Cl 6091249 MWYQVPGRHISKQU-UHFFFAOYSA-N 193.536 2.526 5 20 AFBD O=[N+]([O-])c1c[nH]c2cc(Cl)ccc12 306724455 UWTGKIOGWWZXIQ-UHFFFAOYSA-N 196.593 2.730 5 20 AFBD CCCOc1ccc(C)c([N+](=O)[O-])c1 90448989 WCZYNYMYRMVSHM-UHFFFAOYSA-N 195.218 2.692 5 20 AFBD CS/C=C\c1ccc([N+](=O)[O-])o1 307941093 XSOIFGRNCNMKKA-PLNGDYQASA-N 185.204 2.522 5 20 AFBD CC(C)Nc1cc([N+](=O)[O-])ccc1F 37060518 MVKJCCAADKTVQX-UHFFFAOYSA-N 198.197 2.554 5 20 AFBD CC(C)Nc1ccc([N+](=O)[O-])cc1F 20474724 AQZXJJPQJNCUPK-UHFFFAOYSA-N 198.197 2.554 5 20 AFBD CC(C)CNc1cccc([N+](=O)[O-])c1 35367409 IXYWBWFURWYREI-UHFFFAOYSA-N 194.234 2.663 5 20 AFBD C=Cc1ccc([N+](=O)[O-])cc1C 39133643 IQMPGUKEJYKIAY-UHFFFAOYSA-N 163.176 2.546 5 20 AFBD Cc1ccc([N+](=O)[O-])cc1C1CC1 1975573554 XBJIILPTJVAUCX-UHFFFAOYSA-N 177.203 2.781 5 20 AFBD CCCOc1cc(C)ccc1[N+](=O)[O-] 113999164 JNHCDSKTGVNFOG-UHFFFAOYSA-N 195.218 2.692 5 20 AFBD CC(C)Nc1ccc(F)c([N+](=O)[O-])c1 35224026 YKFHWNXYPOGWSA-UHFFFAOYSA-N 198.197 2.554 5 20 AFBD CCNc1cc([N+](=O)[O-])c(C)cc1C 96033150 CUDCWQKUIKGIEB-UHFFFAOYSA-N 194.234 2.643 5 20 AFBD CCCOc1cccc([N+](=O)[O-])c1C 89157197 TUFQHMMBJKFOJT-UHFFFAOYSA-N 195.218 2.692 5 20 AFBD CSCc1cccc([N+](=O)[O-])c1C 307679763 NGSPVNGMROHKJM-UHFFFAOYSA-N 197.259 2.766 5 20 AFBD CCNc1cc([N+](=O)[O-])ccc1CC 307419769 LYHZCSZKAGTZEV-UHFFFAOYSA-N 194.234 2.589 5 20 AFBD CC[C@H]1CNc2c1cccc2[N+](=O)[O-] 234063421 VMYFDLQICQRSLI-ZETCQYMHSA-N 192.218 2.514 5 20 AFBD CCOc1ccc(CC)cc1[N+](=O)[O-] 213440329 YTSBUUJNKNDOIJ-UHFFFAOYSA-N 195.218 2.556 5 20 AFBD Cc1coc2ccc([N+](=O)[O-])cc12 39410220 SXLMAPJOAHBIJZ-UHFFFAOYSA-N 177.159 2.649 5 20 AFBD CCCOc1ccc([N+](=O)[O-])cc1C 611112442 PLNFYLHJBDTCCJ-UHFFFAOYSA-N 195.218 2.692 5 20 AFBD O=[N+]([O-])c1ccc(NC2CCC2)cc1 44481306 HKWOGYWOBCZUDG-UHFFFAOYSA-N 192.218 2.559 5 20 AFBD CCC[C@H](CC)SCC[N+](=O)[O-] 901548427 OXTJNUOHHNKMMI-QMMMGPOBSA-N 191.296 2.575 5 20 AFBD O=[N+]([O-])c1ccc2cc(Cl)[nH]c2c1 299890012 SHSGHHJMFJVMDI-UHFFFAOYSA-N 196.593 2.730 5 20 AFBD CSc1cc(C)c(C)c([N+](=O)[O-])c1 216636517 YNBNESRUDOIDSP-UHFFFAOYSA-N 197.259 2.934 5 20 AFBD in-vitro