smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=[N+]([O-])CCN(CCO)CCCO 929615466 NOQZHKOVKJFCEY-UHFFFAOYSA-N 192.215 -1.060 5 20 AABD O=C(O)C(=O)[C@@H](C[N+](=O)[O-])C(=O)O 725326011 PFCRRSWIUSIJSW-UWTATZPHSA-N 191.095 -1.382 5 20 AABD COC[C@@H](CO)NCC[N+](=O)[O-] 1120273194 NEXGYCNBGXGQJC-ZCFIWIBFSA-N 178.188 -1.140 5 20 AABD CN(C)C[C@H](O)CNCC[N+](=O)[O-] 905347195 WAOPHTRRXLLIOJ-SSDOTTSWSA-N 191.231 -1.225 5 20 AABD O=C(O)C(=O)[C@H](C[N+](=O)[O-])C(=O)O 725326009 PFCRRSWIUSIJSW-REOHCLBHSA-N 191.095 -1.382 5 20 AABD O=[N+]([O-])CCN1C[C@H](O)C[C@H]1CO 1341123708 YTFOMGFILYPYPH-NKWVEPMBSA-N 190.199 -1.309 5 20 AABD CC(=O)NCCNCC[N+](=O)[O-] 1345090277 MOXBLPRLLBCYJE-UHFFFAOYSA-N 175.188 -1.011 5 20 AABD CN(C)C[C@@H](CO)NCC[N+](=O)[O-] 905371760 IRKYZHVBCAYJJO-ZETCQYMHSA-N 191.231 -1.225 5 20 AABD CNC(=O)CNCC[N+](=O)[O-] 1336732914 IBRFHUJWFXJBLC-UHFFFAOYSA-N 161.161 -1.401 5 20 AABD O=[N+]([O-])CCN(CCO)CCO 929514838 ZSAGNTAWRXIJBD-UHFFFAOYSA-N 178.188 -1.450 5 20 AABD CO[C@@H]1CN(CC[N+](=O)[O-])C[C@H]1O 930652884 OHSRPDYLHPIOLS-RNFRBKRXSA-N 190.199 -1.045 5 20 AABD O=[N+]([O-])CCN1C[C@@H](O)C[C@H]1CO 1354625573 YTFOMGFILYPYPH-BQBZGAKWSA-N 190.199 -1.309 5 20 AABD O=[N+]([O-])CCN[C@@H]1COC[C@H]1O 905371932 MBLGHMDKWUDQBR-PHDIDXHHSA-N 176.172 -1.388 5 20 AABD CC(CO)(CO)CNCC[N+](=O)[O-] 905354628 ODGGYCUYNXHVAZ-UHFFFAOYSA-N 192.215 -1.156 5 20 AABD O=[N+]([O-])CCNC(CO)CO 1336028432 IDHAVGGAQZEQAI-UHFFFAOYSA-N 164.161 -1.794 5 20 AABD O=[N+]([O-])CCN1C[C@@H](CO)[C@@H](O)C1 1354766561 ZBRHPEXSAZDAKR-BQBZGAKWSA-N 190.199 -1.452 5 20 AABD Cn1ccc(=O)n(CC[N+](=O)[O-])c1=O 899867044 SQCIMMFYFKAVFF-UHFFFAOYSA-N 199.166 -1.176 5 20 AABD O=[N+]([O-])CCNC[C@H](O)CO 1334794678 DCWKUEOQNQWLSR-YFKPBYRVSA-N 164.161 -1.794 5 20 AABD C[C@H](O)CN(CCO)CC[N+](=O)[O-] 930511421 CRMPLKHLMOCKDZ-ZETCQYMHSA-N 192.215 -1.062 5 20 AABD CNC(=O)[C@@H](C)NCC[N+](=O)[O-] 1120495859 UZJRYDWVQUMWON-RXMQYKEDSA-N 175.188 -1.013 5 20 AABD O=[N+]([O-])CCN1C[C@H](O)[C@@H](CO)C1 1354766564 ZBRHPEXSAZDAKR-RQJHMYQMSA-N 190.199 -1.452 5 20 AABD O=[N+]([O-])CCNC[C@@H](O)CO 1334794670 DCWKUEOQNQWLSR-RXMQYKEDSA-N 164.161 -1.794 5 20 AABD O=[N+]([O-])CCN[C@H]1C[C@H](O)[C@H](O)C1 905468581 WVWYUVGRNIKDHM-POBXSPIYSA-N 190.199 -1.263 5 20 AABD COC[C@H](O)CNCC[N+](=O)[O-] 1352802657 KEFZAIBVAVDOCF-ZCFIWIBFSA-N 178.188 -1.140 5 20 AABD CCONC(=O)CNCC[N+](=O)[O-] 1336830728 UXYJABCYWOCGHS-UHFFFAOYSA-N 191.187 -1.080 5 20 AABD O=[N+]([O-])CCN[C@@H]1C[C@H](O)[C@H](O)C1 905468580 WVWYUVGRNIKDHM-KVSKUHBBSA-N 190.199 -1.263 5 20 AABD CON(C)C(=O)CNCC[N+](=O)[O-] 905287311 BPXUYIDAXFCHHD-UHFFFAOYSA-N 191.187 -1.128 5 20 AABD CNC(=O)Cn1cnc([N+](=O)[O-])n1 8295881 WICDTROUJLTIOG-UHFFFAOYSA-N 185.143 -1.068 5 20 AABD CN(CCO)CCNCC[N+](=O)[O-] 905492039 XTGVZAZYZMVVLS-UHFFFAOYSA-N 191.231 -1.223 5 20 AABD Cn1nnc(CNCC[N+](=O)[O-])n1 1334763324 JQTDJVLZYKDXGK-UHFFFAOYSA-N 186.175 -1.424 5 20 AABD O=[N+]([O-])CCNCCOCCO 1334738588 VFQIZADSVKPCHP-UHFFFAOYSA-N 178.188 -1.138 5 20 AABD O=[N+]([O-])CCN1CCOC[C@H]1CO 1341374114 IASDWOUGFXSYIZ-SSDOTTSWSA-N 190.199 -1.044 5 20 AABD NC(=O)CCNCC[N+](=O)[O-] 1335935400 XILFNJITDDABPW-UHFFFAOYSA-N 161.161 -1.272 5 20 AABD CNC[C@@H](O)CNCC[N+](=O)[O-] 1337856219 TVMQJZCHQIKFQV-ZCFIWIBFSA-N 177.204 -1.567 5 20 AABD CNC(=O)CCNCC[N+](=O)[O-] 1120572977 JIPSFHRYICOMJN-UHFFFAOYSA-N 175.188 -1.011 5 20 AABD Cn1cnc(=O)n1CC[N+](=O)[O-] 899888453 JRKYTTWNDXEGSO-UHFFFAOYSA-N 172.144 -1.142 5 20 AABD C[C@@H](O)CN(CCO)CC[N+](=O)[O-] 930511420 CRMPLKHLMOCKDZ-SSDOTTSWSA-N 192.215 -1.062 5 20 AABD NC(=O)C1(NCC[N+](=O)[O-])CC1 1119776195 IAQXUCHZVDBAHK-UHFFFAOYSA-N 173.172 -1.129 5 20 AABD CN1CN(CC[N+](=O)[O-])CC1=O 930242850 ZZVDWFVQRBBVLU-UHFFFAOYSA-N 173.172 -1.005 5 20 AABD O=[N+]([O-])CCN1C[C@@H](O)[C@@H](CO)C1 1354766563 ZBRHPEXSAZDAKR-RNFRBKRXSA-N 190.199 -1.452 5 20 AABD O=[N+]([O-])CCN[C@H]1COC[C@H]1O 905399601 MBLGHMDKWUDQBR-NTSWFWBYSA-N 176.172 -1.388 5 20 AABD CNC(=O)C1CN(CC[N+](=O)[O-])C1 1355394000 VMEZOAYJPGTXKV-UHFFFAOYSA-N 187.199 -1.059 5 20 AABD NC(=O)Cn1ncc([N+](=O)[O-])c1N 35784334 XLADOPVBQGTFLO-UHFFFAOYSA-N 185.143 -1.141 5 20 AABD COC[C@H](CO)NCC[N+](=O)[O-] 1120273193 NEXGYCNBGXGQJC-LURJTMIESA-N 178.188 -1.140 5 20 AABD CS(=O)(=O)CCNCC[N+](=O)[O-] 1262489672 FWCGJPUAQQKDOT-UHFFFAOYSA-N 196.228 -1.103 5 20 AABD O=[N+]([O-])CCNCCn1cnnn1 1335398682 XYMAGAQKFXYNTJ-UHFFFAOYSA-N 186.175 -1.461 5 20 AABD C[C@](CO)(NCC[N+](=O)[O-])C(=O)O 1592749727 LZOGVVYHBCBNFE-ZCFIWIBFSA-N 192.171 -1.312 5 20 AABD C[C@@](CO)(NCC[N+](=O)[O-])C(=O)O 1592749717 LZOGVVYHBCBNFE-LURJTMIESA-N 192.171 -1.312 5 20 AABD O=C1C[C@H](NCC[N+](=O)[O-])CN1 1335425008 BRUZVTPEUDRVJD-YFKPBYRVSA-N 173.172 -1.259 5 20 AABD CNC(=O)NCCNCC[N+](=O)[O-] 1357242519 PUHOFYSUWFDATQ-UHFFFAOYSA-N 190.203 -1.218 5 20 AABD O=C(O)COCCNCC[N+](=O)[O-] 1608757964 VIDVTCNAOLJHFJ-UHFFFAOYSA-N 192.171 -1.046 5 20 AABD O=[N+]([O-])CCN1C[C@H](O)[C@H](O)C1 929771874 AGYREWCYIIKXEY-OLQVQODUSA-N 176.172 -1.700 5 20 AABD O=[N+]([O-])CCNCCn1ncnn1 1120497050 QKVWXYXJBFTQRD-UHFFFAOYSA-N 186.175 -1.461 5 20 AABD Cn1cnn(CC[N+](=O)[O-])c1=O 899887405 STILZAIHCMXXOD-UHFFFAOYSA-N 172.144 -1.142 5 20 AABD CCNC(=O)CNCC[N+](=O)[O-] 1353302464 XTLYSMOVBCKWRP-UHFFFAOYSA-N 175.188 -1.011 5 20 AABD CN(C)C[C@H](CO)NCC[N+](=O)[O-] 905371759 IRKYZHVBCAYJJO-SSDOTTSWSA-N 191.231 -1.225 5 20 AABD CONC(=O)CNCC[N+](=O)[O-] 1334776197 JXJNOOYMYCWNJM-UHFFFAOYSA-N 177.160 -1.470 5 20 AABD CNC(=O)[C@H](C)NCC[N+](=O)[O-] 1338484309 UZJRYDWVQUMWON-YFKPBYRVSA-N 175.188 -1.013 5 20 AABD O=C1C[C@@H](NCC[N+](=O)[O-])CN1 1335424996 BRUZVTPEUDRVJD-RXMQYKEDSA-N 173.172 -1.259 5 20 AABD O=[N+]([O-])CCN1C[C@@H](O)[C@H](CO)C1 1354766562 ZBRHPEXSAZDAKR-NKWVEPMBSA-N 190.199 -1.452 5 20 AABD C[C@H](NCC[N+](=O)[O-])C(N)=O 1335942551 RPNJBJXVMQCNPB-BYPYZUCNSA-N 161.161 -1.274 5 20 AABD O=C([C@@H]1C[C@H]1[N+](=O)[O-])N1CC(O)C1 307481970 LRAXIZQJFZQZBJ-PHDIDXHHSA-N 186.167 -1.145 5 20 AABD CN(C)C[C@@H](O)CNCC[N+](=O)[O-] 905347196 WAOPHTRRXLLIOJ-ZETCQYMHSA-N 191.231 -1.225 5 20 AABD O=C1CN(CC[N+](=O)[O-])CCN1 306154266 KCHSWVNSVYJPNY-UHFFFAOYSA-N 173.172 -1.305 5 20 AABD Cn1nnnc1CNCC[N+](=O)[O-] 1335431455 MODIQNPIYUJJBK-UHFFFAOYSA-N 186.175 -1.424 5 20 AABD CNC[C@H](O)CNCC[N+](=O)[O-] 1337856217 TVMQJZCHQIKFQV-LURJTMIESA-N 177.204 -1.567 5 20 AABD C[C@@H](O)[C@@H](CO)NCC[N+](=O)[O-] 905347092 VWVLMKPBLMHBSZ-PHDIDXHHSA-N 178.188 -1.406 5 20 AABD O=C(O)C1(O)CN(CC[N+](=O)[O-])C1 1601726703 ZHYQLRNQOMZXLE-UHFFFAOYSA-N 190.155 -1.606 5 20 AABD O=C(O)COCC(=O)NO 220714418 WUXRNSSSUKTULC-UHFFFAOYSA-N 149.102 -1.407 5 20 AABD COC[C@@H](O)CNCC[N+](=O)[O-] 1336151178 KEFZAIBVAVDOCF-LURJTMIESA-N 178.188 -1.140 5 20 AABD CNC(=O)CN(C)CC[N+](=O)[O-] 929258876 ILBUHWVIKBTPLG-UHFFFAOYSA-N 175.188 -1.059 5 20 AABD CN(CC[N+](=O)[O-])[C@@H]1COC[C@H]1O 931746394 HJUNNUKEGGPRSI-RNFRBKRXSA-N 190.199 -1.045 5 20 AABD NCC[N+](CCO)(CCO)CCO 164909067 RNKFQOFXURXZSZ-UHFFFAOYSA-N 193.267 -2.261 5 20 AABD