smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCn1cc(S(=O)(=O)NCCN2CCNCC2)c([N+](=O)[O-])n1 353212708 BCAKEXIJLQHGBP-UHFFFAOYSA-N 332.386 -1.005 5 20 EABD COC(=O)c1ccc([N+](=O)[O-])c(N2CCN3C(=O)C(=O)NC[C@@H]3C2)n1 281184481 NTEQHHSEJPHXDL-MRVPVSSYSA-N 349.303 -1.077 5 20 EABD CN(C(=O)C1CC(=O)NC(=O)C1)C1CN(C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])C1 954778192 TYIYJXQUSNJCTO-NXEZZACHSA-N 338.320 -1.626 5 20 EABD O=C(NCC1(O)CN(C(=O)c2csnn2)C1)[C@@H]1C[C@H]1[N+](=O)[O-] 1042981359 NZBGJFOXDIEANS-HTRCEHHLSA-N 327.322 -1.494 5 20 EABD O=C(NCC1CN(C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])C1)C1CS(=O)(=O)C1 1002105020 USSIMNZOOQPJCZ-NXEZZACHSA-N 331.350 -1.729 5 20 EABD CCN(C)CCC(=O)NCC1(O)CN(C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])C1 1046525951 XHJZYRICGWOLIT-GHMZBOCLSA-N 328.369 -1.317 5 20 EABD CC(=O)NC(C)(C)C(=O)NCCN(CCO)C(=O)[C@@H]1C[C@H]1[N+](=O)[O-] 1057543426 IFRNPXIETFOSCC-GHMZBOCLSA-N 344.368 -1.497 5 20 EABD CC(C)(C)NC(=O)CNC(=O)CNCCNC(=O)[C@@H]1C[C@H]1[N+](=O)[O-] 1126936678 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20 EABD Nc1nc(N2C[C@H]3[C@H](NC(=O)Cn4cncn4)[C@H]3C2)ncc1[N+](=O)[O-] 1060412733 TWTRUXVCBYEQCQ-VROVMSAKSA-N 345.323 -1.191 5 20 EABD CCS(=O)(=O)N1CCN(C(=O)Cn2cnc([N+](=O)[O-])n2)CC1 52053178 HVUVQEVRWMCYOS-UHFFFAOYSA-N 332.342 -1.320 5 20 EABD O=C([C@@H]1C[C@H]1[N+](=O)[O-])N(CCO)CCNC(=O)C12CCN(CC1)C2 1057543433 ISBDMSDSMNCCDD-VXGBXAGGSA-N 340.380 -1.316 5 20 EABD NC(=O)CN1CCN(c2ccc([N+](=O)[O-])cc2S(N)(=O)=O)CC1 54369439 UBLSGUKMLUJCEP-UHFFFAOYSA-N 343.365 -1.151 5 20 EABD CN(C)S(=O)(=O)N1CC(NC(=O)Cn2cnc([N+](=O)[O-])n2)C1 600707605 CHVXQODVGCWQRR-UHFFFAOYSA-N 333.330 -2.207 5 20 EABD Cc1nccn1CC(=O)N1CC(O)(CNC(=O)[C@@H]2C[C@H]2[N+](=O)[O-])C1 1042978734 QBMLXUPFERWKQH-GHMZBOCLSA-N 337.336 -1.454 5 20 EABD Nc1nccc(C(=O)N[C@H](CO)CN2CCOCC2)c1[N+](=O)[O-] 567123891 UNXYTUKOGRZJKK-VIFPVBQESA-N 325.325 -1.005 5 20 EABD O=C(NCC1(O)CN(C(=O)CN2CCOCC2)C1)[C@@H]1C[C@H]1[N+](=O)[O-] 1042976765 SOHLALTYIJJVMW-GHMZBOCLSA-N 342.352 -2.327 5 20 EABD CCN(C)CCC(=O)N1CC(O)(CNC(=O)[C@@H]2C[C@H]2[N+](=O)[O-])C1 1042976628 LZKBGXZGTGPYBS-GHMZBOCLSA-N 328.369 -1.317 5 20 EABD CCn1nncc1C(=O)N1CC(O)(CNC(=O)[C@@H]2C[C@H]2[N+](=O)[O-])C1 1042976731 QYZHTCWXYNBJCC-RKDXNWHRSA-N 338.324 -1.734 5 20 EABD O=C(O)CNC(=O)[C@@H]1CCCN1C(=O)Cn1ccc([N+](=O)[O-])n1 1602065538 IROOXFKIARQPQX-QMMMGPOBSA-N 325.281 -1.017 5 20 EABD CC(C)NC(=O)CN1CCN(C(=O)Cn2cnc([N+](=O)[O-])n2)CC1 342901181 DQLSYMMMIFYAMQ-UHFFFAOYSA-N 339.356 -1.145 5 20 EABD COC(=O)[C@H]1CNC(=O)CN1C(=O)Cn1cc([N+](=O)[O-])ccc1=O 344872920 RRKPHHMVDAKAAT-SECBINFHSA-N 338.276 -1.744 5 20 EABD NC(=O)CC(=O)N1C[C@@H]2CN(c3ncc([N+](=O)[O-])c(N)n3)C[C@@H]2C1 1065980235 XVAIPRBXYOJQPG-OCAPTIKFSA-N 335.324 -1.263 5 20 EABD COC(CNC(=O)[C@@H]1C[C@H]1[N+](=O)[O-])CNC(=O)[C@@H]1C[C@H]1[N+](=O)[O-] 839723525 UFFKONXSMKUARI-ZYUZMQFOSA-N 330.297 -1.436 5 20 EABD O=C(N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)C(O)O)c1n[nH]cc1[N+](=O)[O-] 1792898941 ZWZKYONKOGIYTA-RNLVFQAGSA-N 339.308 -1.120 5 20 EABD CS(=O)(=O)CCOCCNC(=O)Cn1cc([N+](=O)[O-])ccc1=O 1323137622 VAGUAJWRHDASJQ-UHFFFAOYSA-N 347.349 -1.066 5 20 EABD O=C(CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)NC(CO)CO 612556545 LOZZEIGSDIGRAP-UHFFFAOYSA-N 347.349 -1.267 5 20 EABD Cn1cnn(CC(=O)NS(=O)(=O)c2ccc([N+](=O)[O-])nc2)c1=O 765608435 CEZIFBXYVBXZKL-UHFFFAOYSA-N 342.293 -1.610 5 20 EABD CO[C@H]1CS(=O)(=O)C[C@@H]1NC(=O)NCCn1cc([N+](=O)[O-])cn1 595568574 WKYDVGXPRKVWFJ-UWVGGRQHSA-N 347.353 -1.098 5 20 EABD O=C(NCC1(O)CN(C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])C1)C1=COCCO1 1041325149 CUEWAWSHRYBJOJ-RKDXNWHRSA-N 327.293 -1.771 5 20 EABD O=C(NCC1(O)CN(C(=O)CCn2cncn2)C1)[C@@H]1C[C@H]1[N+](=O)[O-] 1042976104 YCEWMFMEWGBVPJ-NXEZZACHSA-N 338.324 -1.977 5 20 EABD Cn1cc(C(=O)N(CCO)CCNC(=O)[C@@H]2C[C@H]2[N+](=O)[O-])nn1 1057493972 JCODLZGKETYZML-PSASIEDQSA-N 326.313 -1.969 5 20 EABD O=C(NCC1(NC(=O)[C@@H]2C[C@H]2[N+](=O)[O-])CCC1)C1CS(=O)(=O)C1 1063159487 MVTBQYABQQYRNA-NXEZZACHSA-N 345.377 -1.149 5 20 EABD Nc1nc(N2CCC(NC(=O)Cn3cnnn3)CC2)ncc1[N+](=O)[O-] 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334.398 -1.315 5 20 EABD CNc1nccc(C(=O)NCC(=O)NCC(=O)OC)c1[N+](=O)[O-] 583509055 BSRWHVCRVZRSIS-UHFFFAOYSA-N 325.281 -0.950 5 20 EABD CS(=O)(=O)C1(C(=O)N2CC(NC(=O)[C@@H]3C[C@H]3[N+](=O)[O-])C2)CCC1 991292242 DPKIBOZBQMGTIS-NXEZZACHSA-N 345.377 -1.054 5 20 EABD O=C(CCc1ncc[nH]1)NCCN(CCO)C(=O)[C@@H]1C[C@H]1[N+](=O)[O-] 1057543441 JAYIANYLMZBPMX-GHMZBOCLSA-N 339.352 -1.055 5 20 EABD Cn1cnc([N+](=O)[O-])c1CNCCNC(=O)CC1CS(=O)(=O)C1 1130575676 HIHZCRMUHFLFTL-UHFFFAOYSA-N 345.381 -1.031 5 20 EABD CNS(=O)(=O)NC1CCN(C(=O)Cn2ccc([N+](=O)[O-])n2)CC1 538822132 YXPWWWPBWJQQMZ-UHFFFAOYSA-N 346.369 -1.164 5 20 EABD CN(CC(=O)NCC1(O)CN(C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])C1)C1CCC1 1043535923 KFBJPOTZLZGBMC-VXGBXAGGSA-N 340.380 -1.175 5 20 EABD CNC(=O)CC(=O)N(C)CCN(C)c1ncc([N+](=O)[O-])c(N)n1 1105374846 VLSGZJGSOHDLAK-UHFFFAOYSA-N 325.329 -1.002 5 20 EABD CN(C)S(=O)(=O)CC(=O)NCCNCc1c([N+](=O)[O-])ncn1C 1149427728 QGYRZLFOVVARDR-UHFFFAOYSA-N 348.385 -1.575 5 20 EABD C[C@H](NC(=O)C(=O)NCCn1cc([N+](=O)[O-])cn1)C(=O)N(C)C 1323286508 PCNXPVOSHBIBDI-QMMMGPOBSA-N 326.313 -1.500 5 20 EABD NC(=O)NCC(=O)N1CCC(CO)(NC(=O)[C@@H]2C[C@H]2[N+](=O)[O-])CC1 1080855446 MAPDGFLWPIHXHI-RKDXNWHRSA-N 343.340 -2.210 5 20 EABD O=C(CNC(=O)Cn1cncn1)NCCNc1ccc([N+](=O)[O-])cn1 1093675051 OJDZDSPEUJOLQF-UHFFFAOYSA-N 348.323 -1.074 5 20 EABD CNS(=O)(=O)c1ccc(N2CCN[C@H](C(N)=O)C2)c([N+](=O)[O-])c1 11174062 DRJDWXUSADEJHM-VIFPVBQESA-N 343.365 -1.234 5 20 EABD O=C(NC1CC1)C(=O)N1CCN(C(=O)c2c[nH]nc2[N+](=O)[O-])CC1 517043703 YNCOYWMDQBJMPS-UHFFFAOYSA-N 336.308 -1.119 5 20 EABD CCN(C(=O)Cn1cnnc1O)C1CN(C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])C1 1079648903 OSKNLVALNXHAJX-NXEZZACHSA-N 338.324 -1.292 5 20 EABD CCN(C(=O)CNC(=O)NC)C1CN(C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])C1 1079918944 LGRFPMUGQOPONX-NXEZZACHSA-N 327.341 -1.360 5 20 EABD CCCN(CCNC(=O)CNC(N)=O)c1ncc([N+](=O)[O-])c(N)n1 1101083545 IMVRNXKNHABLMP-UHFFFAOYSA-N 340.344 -1.032 5 20 EABD Cn1[nH]nnc1=NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 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