smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cn1cnc([N+](=O)[O-])c1N1CCNC(=O)C1 8337183 ADJQSUISSXCPCH-UHFFFAOYSA-N 225.208 -0.736 5 20 BBBD Cc1cc([N+](=O)[O-])cnc1NC[C@H](O)C(N)=O 227830993 XLSRMTURBANBBY-ZETCQYMHSA-N 240.219 -0.444 5 20 BBBD Cn1c(C(=O)O[C@H]2CNOC2)ccc1[N+](=O)[O-] 816571654 LMIYWTYIHNWEBD-LURJTMIESA-N 241.203 -0.007 5 20 BBBD COC(=O)N1CCN(CC[N+](=O)[O-])CC1 929298976 UXKHAAHRFUQIBR-UHFFFAOYSA-N 217.225 -0.353 5 20 BBBD C[C@H](NCC[N+](=O)[O-])[C@H]1CN(C)CCN1C 1338492303 SQNNFEGLRJQBTE-VHSXEESVSA-N 230.312 -0.513 5 20 BBBD CCC[C@@H]1C(=O)NCCN1CC[N+](=O)[O-] 1354470636 WIZFFQLLYAHJGQ-MRVPVSSYSA-N 215.253 -0.136 5 20 BBBD Cc1ncc([N+](=O)[O-])n1CC(=O)N[C@@H](C)CN 1579877198 CJTRZFSXIFJAPL-LURJTMIESA-N 241.251 -0.437 5 20 BBBD Cn1nc([N+](=O)[O-])cc1C(=O)N1CC(C)(O)C1 338604880 ARVDNVQLETWMQJ-UHFFFAOYSA-N 240.219 -0.465 5 20 BBBD C[C@H]1C(=O)NCCN1c1c([N+](=O)[O-])ncn1C 267262630 KOTSAJXJYHGAIG-LURJTMIESA-N 239.235 -0.347 5 20 BBBD Cc1nnc(SCC[N+](=O)[O-])n1N 901380974 CZQDFEFVAFNBMD-UHFFFAOYSA-N 203.227 -0.331 5 20 BBBD NC(=O)OCCNC(=O)c1cc([N+](=O)[O-])[nH]n1 285830832 OKDWXVYHPHNRPG-UHFFFAOYSA-N 243.179 -0.857 5 20 BBBD C[C@@H](CN1CCN(C)CC1)NCC[N+](=O)[O-] 905094458 FQBAOKFJVRQPGF-JTQLQIEISA-N 230.312 -0.511 5 20 BBBD O=[N+]([O-])CCNC[C@@H]1COC2(CCOCC2)O1 905201883 KILLXCRWBRNYRX-SECBINFHSA-N 246.263 -0.225 5 20 BBBD COCCO[C@@H]1COCC[C@@H]1NCC[N+](=O)[O-] 905217285 IYKFKXRRBWHGJO-VHSXEESVSA-N 248.279 -0.327 5 20 BBBD Cn1nncc1Cn1cnc([N+](=O)[O-])c1 1117668469 HEQHLFCTLNJJBJ-UHFFFAOYSA-N 208.181 -0.032 5 20 BBBD NS(=O)(=O)NCCc1ccc([N+](=O)[O-])cc1 64953328 XSUNNSLMUFGZJJ-UHFFFAOYSA-N 245.260 -0.070 5 20 BBBD C[C@@H](CO)NC(=O)c1ccnc(N)c1[N+](=O)[O-] 548744832 CEVVKBQARHNSIE-YFKPBYRVSA-N 240.219 -0.317 5 20 BBBD Cn1cc(C[C@@H](CO)NCC[N+](=O)[O-])cn1 1120272379 FFOLVPVKHPAOSN-VIFPVBQESA-N 228.252 -0.810 5 20 BBBD CN(c1ncc([N+](=O)[O-])cn1)[C@@H]1CCNC1=O 354576760 WJEYOXGRPRDYCT-SSDOTTSWSA-N 237.219 -0.291 5 20 BBBD Cn1cc(Cn2cc([N+](=O)[O-])ccc2=O)nn1 534196971 CPAJDLLVSKLJHQ-UHFFFAOYSA-N 235.203 -0.067 5 20 BBBD CC[C@@](COC)(NCC[N+](=O)[O-])C(=O)OC 930682866 CIMKNHFRQHKUTJ-VIFPVBQESA-N 234.252 -0.179 5 20 BBBD O=C(NC/C=C/CO)c1c[nH]nc1[N+](=O)[O-] 1347832731 RIEWHEZASJZDBE-OWOJBTEDSA-N 226.192 -0.404 5 20 BBBD Cn1cnc([N+](=O)[O-])c1N1C[C@@H]2CNC[C@@H]2C1 107571594 XFWJNDVKHBUZAA-OCAPTIKFSA-N 237.263 -0.016 5 20 BBBD O=C(Cn1ccc([N+](=O)[O-])n1)OCCCO 919379075 GJEZZVLLEFUJDP-UHFFFAOYSA-N 229.192 -0.283 5 20 BBBD O=C(Cn1cc([N+](=O)[O-])cn1)NCCCO 35200928 ALUPJHPTTUXOAT-UHFFFAOYSA-N 228.208 -0.710 5 20 BBBD Cc1ncc([N+](=O)[O-])n1CCNS(C)(=O)=O 103290193 YJPWUQZFBDDRPM-UHFFFAOYSA-N 248.264 -0.351 5 20 BBBD CNC(=O)[C@H]1CCCN1CC[N+](=O)[O-] 791052410 NCDVVNZUSYLXTM-SSDOTTSWSA-N 201.226 -0.527 5 20 BBBD Nc1ccc(N2C[C@H](O)[C@H](O)C2)c([N+](=O)[O-])c1 287711734 KTEBTVQTXWFGNO-AOOOYVTPSA-N 239.231 -0.281 5 20 BBBD C[C@@H](OC(=O)c1c([N+](=O)[O-])cnn1C)C(=O)O 820177645 BXJUXDJIXDKNPW-SCSAIBSYSA-N 243.175 -0.042 5 20 BBBD C[C@H](O)CCNC(=O)[C@@H]1C[C@H]1[N+](=O)[O-] 856368598 AYIBZQFOUQKIPS-RRKCRQDMSA-N 202.210 -0.461 5 20 BBBD C[C@H]1CS(=O)(=O)CCN1CC[N+](=O)[O-] 929691348 AQUQRAKNQQWIHC-ZETCQYMHSA-N 222.266 -0.618 5 20 BBBD O=C(CNCC[N+](=O)[O-])NCC(F)F 1336820935 XOYXMPAHZMXROX-UHFFFAOYSA-N 211.168 -0.766 5 20 BBBD O=[N+]([O-])c1cnc(N2CC[C@@H]2CO)nc1 897119766 IJPNAGDHBNEXHP-ZCFIWIBFSA-N 210.193 -0.044 5 20 BBBD COCCN(C)CCNCC[N+](=O)[O-] 905090460 VRBVRONEZSCXAM-UHFFFAOYSA-N 205.258 -0.569 5 20 BBBD CC(C)[C@H]1C(=O)NCCN1CC[N+](=O)[O-] 791051691 HVGUTCCKYFNSBM-QMMMGPOBSA-N 215.253 -0.281 5 20 BBBD O=[N+]([O-])CCN1CCN(c2cnccn2)CC1 791053048 SCOAZNVNUFKKOT-UHFFFAOYSA-N 237.263 -0.125 5 20 BBBD CC(C)NC(=O)CN(C)CC[N+](=O)[O-] 791053277 KIYRREVWIYRFQG-UHFFFAOYSA-N 203.242 -0.281 5 20 BBBD C[C@H](OC(=O)c1c([N+](=O)[O-])cnn1C)C(=O)O 820177644 BXJUXDJIXDKNPW-BYPYZUCNSA-N 243.175 -0.042 5 20 BBBD COC(=O)[C@@H]1CN(CC[N+](=O)[O-])C[C@H](C)O1 930855947 LVDXRXUAXIVBTH-YUMQZZPRSA-N 232.236 -0.475 5 20 BBBD O=C1C[C@H](COC(=O)[C@@H]2C[C@H]2[N+](=O)[O-])CCN1 1343727161 YURXUAZMRXBVPR-BWZBUEFSSA-N 242.231 -0.279 5 20 BBBD CNC(=O)[C@H](CO)Nc1ncccc1[N+](=O)[O-] 358863865 SROZMBCVHHGKKU-LURJTMIESA-N 240.219 -0.491 5 20 BBBD Cc1nn(C)c(C(=O)N(C)CCN)c1[N+](=O)[O-] 1118226427 HUBXVRNAIWJIBW-UHFFFAOYSA-N 241.251 -0.333 5 20 BBBD O=C1C[C@H](Cn2ccnc2[N+](=O)[O-])CN1 1350876040 IPXHKBKBRGDIRH-LURJTMIESA-N 210.193 -0.073 5 20 BBBD Cn1ncc([N+](=O)[O-])c1C(=O)NCCC(=O)O 821315308 ODCDGEQAXUAHEK-UHFFFAOYSA-N 242.191 -0.467 5 20 BBBD CC(C)(Cn1cc(CCN)nn1)[N+](=O)[O-] 864642803 WAIHWPQPEFTLFE-UHFFFAOYSA-N 213.241 -0.165 5 20 BBBD COC(=O)[C@H]1CN(C)CCN(CC[N+](=O)[O-])C1 930713420 GIXIWVWQEZJUNZ-VIFPVBQESA-N 245.279 -0.700 5 20 BBBD CN(C(=O)[C@@H]1C[C@H]1[N+](=O)[O-])C1CN(CCF)C1 1042706230 ZKEFWMVMDBFQLB-RKDXNWHRSA-N 245.254 -0.236 5 20 BBBD C[C@H](NCC[N+](=O)[O-])C(=O)NCCF 1338534962 PVWZVERDPVDQLW-LURJTMIESA-N 207.205 -0.673 5 20 BBBD CCN(C(=O)[C@@H]1C[C@H]1[N+](=O)[O-])[C@H](C)C(=O)O 1589705930 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COC(=O)[C@H]1C[C@@H](NCC[N+](=O)[O-])C1 905292812 RHGQMUNQCPQAKO-KNVOCYPGSA-N 202.210 -0.196 5 20 BBBD C[C@@H]1C[C@H](O)CN(C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])C1 839791093 GELFJJXLXOCJFK-BZNPZCIMSA-N 228.248 -0.119 5 20 BBBD NC(=O)CNC(=O)c1cc([N+](=O)[O-])ccc1F 37285955 PFMPGSMJFYIXJJ-UHFFFAOYSA-N 241.178 -0.051 5 20 BBBD CNC(=O)CN(C)c1c([N+](=O)[O-])c(C)nn1C 47331007 PCQMJXZSASPZMQ-UHFFFAOYSA-N 241.251 -0.181 5 20 BBBD O=C(NC(CO)CO)c1ccc([N+](=O)[O-])cc1 87750799 DOMFZKOSGZULCQ-UHFFFAOYSA-N 240.215 -0.322 5 20 BBBD O=C(O)CCCNC(=O)c1n[nH]cc1[N+](=O)[O-] 570161427 WDJCIRWXTYGPTM-UHFFFAOYSA-N 242.191 -0.088 5 20 BBBD NC(=O)CCNCCn1cc([N+](=O)[O-])cn1 591756545 CSHMMVXZGWZCML-UHFFFAOYSA-N 227.224 -0.744 5 20 BBBD CN(C)C(=O)CNc1c([N+](=O)[O-])cnn1C 891546694 XRKPFMLRNZFWOU-UHFFFAOYSA-N 227.224 -0.172 5 20 BBBD Cn1ncc([N+](=O)[O-])c1N1CC(n2cncn2)C1 893677258 RIHOOCISVGRDKP-UHFFFAOYSA-N 249.234 -0.019 5 20 BBBD O=C(c1n[nH]cc1[N+](=O)[O-])N1CC[C@H](CO)C1 1319870913 QRHSXCIIKHSVSM-LURJTMIESA-N 240.219 -0.228 5 20 BBBD O=C(c1cc([N+](=O)[O-])n[nH]1)N1CC[C@H](CO)C1 1340998611 WRYVUWZFLNXQOZ-LURJTMIESA-N 240.219 -0.228 5 20 BBBD O=C(O)[C@@]1(F)CCN(CC[N+](=O)[O-])C1 1601717149 QMJBJYFVQFQVFB-SSDOTTSWSA-N 206.173 -0.238 5 20 BBBD C[C@@H](O)Cn1cc(C(=O)O)cc([N+](=O)[O-])c1=O 1609790382 DULRKDFOXYFVJQ-RXMQYKEDSA-N 242.187 -0.165 5 20 BBBD NC(=O)NC(=O)COc1cccnc1[N+](=O)[O-] 33750274 HWWXAPYDQIXAFM-UHFFFAOYSA-N 240.175 -0.437 5 20 BBBD COC(=O)c1cc([N+](=O)[O-])cn(CCO)c1=O 47369170 WETJNZDHOGAVCA-UHFFFAOYSA-N 242.187 -0.465 5 20 BBBD NS(=O)(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1 82634668 IQMGZORLUAGXCR-UHFFFAOYSA-N 246.200 -0.060 5 20 BBBD O=C1NCCN1CCn1cc([N+](=O)[O-])cn1 361072778 JMGGJHGFBLNIGJ-UHFFFAOYSA-N 225.208 -0.184 5 20 BBBD CN(CCN)C(=O)c1ccc([N+](=O)[O-])n1C 54417415 SVPLWOCBTTUTFG-UHFFFAOYSA-N 226.236 -0.036 5 20 BBBD O=C(NC[C@@H]1CCCN1)c1cc([N+](=O)[O-])n[nH]1 422790284 SWCDJLFCRIIJEX-LURJTMIESA-N 239.235 -0.200 5 20 BBBD O=C(N[C@H]1[C@@H]2CNC[C@@H]21)c1cc([N+](=O)[O-])n[nH]1 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