smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cc1cc(S(=O)(=O)c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)cc1Cl 8626709 INAZPZCJNPPHGV-UHFFFAOYSA-N 459.185 4.970 5 30 JJBC in-vivo CC(C)(COC(=O)c1cc2ccccc2oc1=O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 8626659 YKLHPVWQDHIFPL-UHFFFAOYSA-N 450.369 4.768 5 30 JJBC COc1c(Br)cc([N+](=O)[O-])c(OC)c1C(=O)NC(=O)Nc1c(Cl)cccc1Cl 1031353 HGZDQHBCYMBITF-UHFFFAOYSA-N 493.097 4.643 5 30 JJBC O=C(Oc1cc(S(=O)(=O)c2ccccc2)ccc1[N+](=O)[O-])c1ccc(Cl)c(Cl)c1 1044547 UKQMBLLYRINHJZ-UHFFFAOYSA-N 452.271 4.954 5 30 JJBC COc1ccc(Oc2ccc([N+](=O)[O-])cc2-c2nc(CS(=O)(=O)Cc3ccc(F)cc3)no2)cc1 1047055 VHWKESQDKQYZDL-UHFFFAOYSA-N 499.476 4.700 5 30 JJBC C[C@@H](c1ccccc1)N(Cc1ccccc1)[C@H]1CCN(c2c([N+](=O)[O-])cnn2C)CC[C@@H]1F 1774020895 VPZCHOXIOUFRND-VJBMBRPKSA-N 451.546 4.899 5 30 JJBC Cc1c(-c2ccc([N+](=O)[O-])cc2)cc(OC(=N)O)c(-c2ccc([N+](=O)[O-])cc2)c1OC(=N)O 604970857 WYLGEJKAGKNKIV-UHFFFAOYSA-N 452.379 4.889 5 30 JJBC O=C1CSC(=O)N1[C@H](CCc1ccncc1)COc1ccc(-c2ccccc2)cc1[N+](=O)[O-] 1565503729 GKWYOVKKMDPAHA-HXUWFJFHSA-N 463.515 4.732 5 30 JJBC COc1ccc(Br)c(OC)c1C(=O)NC(=O)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl 8626771 FMGYAUFBTLMJTO-UHFFFAOYSA-N 493.097 4.643 5 30 JJBC Cc1ccc(S(=O)(=O)n2c(Sc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nc3cc(C)ccc32)cc1 6017616 WLQJVVWTKNKKSW-UHFFFAOYSA-N 484.515 4.858 5 30 JJBC C[C@@H](c1ccccc1)N(Cc1ccccc1)[C@@H]1CCN(c2c([N+](=O)[O-])cnn2C)CC[C@H]1F 1774020896 VPZCHOXIOUFRND-WWPVKYPJSA-N 451.546 4.899 5 30 JJBC COc1c(Br)cc([N+](=O)[O-])c(OC)c1C(=O)NC(=O)Nc1ccc(Cl)c(Cl)c1 1031355 PZKJWTKKAVWHFO-UHFFFAOYSA-N 493.097 4.643 5 30 JJBC O=[N+]([O-])c1ccc(S(=O)(=O)c2ccccc2)cc1OS(=O)(=O)c1cc(Cl)cc(Cl)c1 3118314 CFBJMXYAHZZBGU-UHFFFAOYSA-N 488.326 4.502 5 30 JJBC COc1cc([N+](=O)[O-])c(OC)cc1SCc1nnc(S)n1-c1cccc(Cl)c1C 2161038 QITHORHTCDWKCL-UHFFFAOYSA-N 452.945 4.736 5 30 JJBC COc1ccc(Oc2ccc([N+](=O)[O-])cc2-c2nc(CS(=O)(=O)c3ccc(F)cc3)no2)cc1 1047023 SLYIXTGPQLILDS-UHFFFAOYSA-N 485.449 4.559 5 30 JJBC Cn1c(=O)c2cccc3c4cc(-c5nc6ccccc6[nH]5)c5nc6ccccc6n5c4cc(c1=O)c23 38645319 YLANRMOGWMCRLK-UHFFFAOYSA-N 467.488 4.987 5 30 JJBC COc1ccc([N+](=O)[O-])c(OC)c1C(=O)Oc1c(Br)cc(C(F)(F)F)cc1[N+](=O)[O-] 2162686 OWRGFQNIOMYYQE-UHFFFAOYSA-N 495.160 4.521 5 30 JJBC C[C@H](N[C@@H]1CCCC[C@H]1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1cccc2ccccc12 40567150 AKVYQGWHLOLELE-PKKBDPGCSA-N 453.564 4.688 5 30 JJBC in-vitro Cc1cc2c3c(c1)c(OS(=O)(=O)c1cc([N+](=O)[O-])ccc1C)c(-c1ccccc1)c(=O)n3CCC2 3137823 OCWSRFLJQPWHTQ-UHFFFAOYSA-N 490.537 4.907 5 30 JJBC CC(C)(C)c1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)NCc2ccccc2)cc1 2895539 XVLSYRLIMYCNNX-JJIBRWJFSA-N 457.530 4.980 5 30 JJBC CSc1cccc(NC(=S)NCCNc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c1 8629771 WRWLWCQTHBSZJT-UHFFFAOYSA-N 475.474 4.642 5 30 JJBC CC(C)(C)c1cc[n+](C(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 59737357 RAELPTQCBAVXHS-UHFFFAOYSA-N 482.429 4.542 5 30 JJBC O=C1CSC(=O)N1[C@@H](CCc1ccncc1)COc1ccc(-c2ccccc2)cc1[N+](=O)[O-] 1565503728 GKWYOVKKMDPAHA-FQEVSTJZSA-N 463.515 4.732 5 30 JJBC O=C(CCCc1ccc2ccc3cccc4ccc1c2c34)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O 2387212 YRYXBJSINXOFKS-SANMLTNESA-N 492.575 4.835 5 30 JJBC in-vitro COc1ccc([N+](=O)[O-])c(OC)c1C(=O)NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 1023886 WLGRDSROAJMWDJ-UHFFFAOYSA-N 481.305 4.612 5 30 JJBC COc1c(Br)cc([N+](=O)[O-])c(OC)c1C(=O)NC(=O)Nc1cc(Cl)cc(Cl)c1 8626775 GTGWQSDHBIKXGF-UHFFFAOYSA-N 493.097 4.643 5 30 JJBC Cn1cnc([N+](=O)[O-])c1Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccc2c(c1)OCO2 1031077 ZSSNEEABUOLKDQ-UHFFFAOYSA-N 478.534 4.753 5 30 JJBC O=S(=O)(O)c1c(S(=O)(=O)O)c2c(-c3ccccc3)ccnc2c2nccc(-c3ccccc3)c12 200347835 MYCRWKMHKPWFFY-UHFFFAOYSA-N 492.534 4.610 5 30 JJBC