smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cn1nc(C(=O)O)c(N)c1[N+](=O)[O-] 687728111 JOUGZGBWMKRVGX-UHFFFAOYSA-N 186.127 -0.391 5 30 ABBC O=C1CN=c2c([N+](=O)[O-])cccc2=N1 85346320 RARATSJYDUIPMK-UHFFFAOYSA-N 191.146 -0.626 5 30 ABBC O=NN1CCN(N=O)[C@H]([N+](=O)[O-])C1 39122035 CWYYXFJVWOEICO-SCSAIBSYSA-N 189.131 -0.430 5 30 ABBC N[C@H](C(=O)O)[C@H]1C[C@H]1[N+](=O)[O-] 39058144 CVVCIUCJCDKSIY-NUNKFHFFSA-N 160.129 -0.937 5 30 ABBC CC(=O)NCCn1ccnc1[N+](=O)[O-] 13207574 CBTWZSITICYTDZ-UHFFFAOYSA-N 198.182 -0.073 5 30 ABBC O=[N+]([O-])c1cnc2n1C[C@H](O)CO2 45506141 DWGVULJXJYJICT-BYPYZUCNSA-N 185.139 -0.455 5 30 ABBC C=CC(=O)OC[C@H](O)C[N+](C)(C)C 6068148 LKTQNKMBWIWRHC-MRVPVSSYSA-N 188.247 -0.217 5 30 ABBC O=[N+]([O-])C(Cl)(CO)[N+](=O)[O-] 19327125 XQYDERLCYFKQIS-UHFFFAOYSA-N 170.508 -0.575 5 30 ABBC O=[N+]([O-])C1=CNCN1 137248622 GDUFLMSORAQDJW-UHFFFAOYSA-N 115.092 -0.788 5 30 ABBC O=[N+]([O-])c1cn2c(n1)O[C@H](CO)CC2 115610467 VMQVWUMZNJQPJV-YFKPBYRVSA-N 199.166 -0.065 5 30 ABBC C=CC(=O)OC[C@@H](O)C[N+](C)(C)C 6068135 LKTQNKMBWIWRHC-QMMMGPOBSA-N 188.247 -0.217 5 30 ABBC N[C@H](C(=O)O)[C@@H]1C[C@@H]1[N+](=O)[O-] 39058147 CVVCIUCJCDKSIY-UZBSEBFBSA-N 160.129 -0.937 5 30 ABBC NNc1[nH]ncc1[N+](=O)[O-] 45235543 HWSJKTPEMJUTLH-UHFFFAOYSA-N 143.106 -0.397 5 30 ABBC Nc1nc(S)nc(O)c1[N+](=O)[O-] 25492171 PSGCAERCCYCCTM-UHFFFAOYSA-N 188.168 -0.039 5 30 ABBC in-vitro N[C@@H]1COc2nc([N+](=O)[O-])cn2C1 40860006 SIMHJZHCZNNNEV-BYPYZUCNSA-N 184.155 -0.489 5 30 ABBC Cc1nc([N+](=O)[O-])cn1N 196275171 BMFVVZCDACLWFN-UHFFFAOYSA-N 142.118 -0.186 5 30 ABBC O=[N+]([O-])C(F)([N+](=O)[O-])[N+](=O)[O-] 95754148 IHOVZLJULZIGOW-UHFFFAOYSA-N 169.024 -0.603 5 30 ABBC CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-] 95794604 HSYGKEBJFKQOLE-UHFFFAOYSA-N 165.061 -0.510 5 30 ABBC Nc1cnnc(N)c1[N+](=O)[O-] 39135224 DMOJXKMTUUJBQQ-UHFFFAOYSA-N 155.117 -0.451 5 30 ABBC O=[N+]([O-])C1=C(O)N=CNC1 5282717 MRIWSMWBGXUUDZ-UHFFFAOYSA-N 143.102 -0.378 5 30 ABBC N[C@@H](CC[N+](=O)[O-])C(=O)O 3646038 YCCLEMIPIFWUCM-VKHMYHEASA-N 148.118 -0.935 5 30 ABBC in-vitro NCc1ncc([N+](=O)[O-])cn1 95642198 LMFSFPCFVXJEIN-UHFFFAOYSA-N 154.129 -0.157 5 30 ABBC CC[N+](CC)(CCO)CCO 33637475 LWMVAXYNJKFCFB-UHFFFAOYSA-N 162.253 -0.172 5 30 ABBC CN1CCN(C)CC(C)([N+](=O)[O-])C1 39209219 XZVYZMYWQBDZGO-UHFFFAOYSA-N 187.243 -0.101 5 30 ABBC Cc1[nH]nc(NN)c1[N+](=O)[O-] 28449664 JAAMSKUVKGUMRR-UHFFFAOYSA-N 157.133 -0.088 5 30 ABBC NC(=O)CNc1ccc([N+](=O)[O-])cn1 20008226 LHZDMLHEVKKJHF-UHFFFAOYSA-N 196.166 -0.113 5 30 ABBC Cn1ncc(C(N)=O)c1[N+](=O)[O-] 1037722 QCOUOHBUEBYTGV-UHFFFAOYSA-N 170.128 -0.573 5 30 ABBC NC(=O)c1cncc([N+](=O)[O-])c1N 95829910 UJUVARCXCNBQCX-UHFFFAOYSA-N 182.139 -0.329 5 30 ABBC O=C1NCCn2ncc([N+](=O)[O-])c21 686127554 BTZAPSTYKXEPGA-UHFFFAOYSA-N 182.139 -0.465 5 30 ABBC C[N+](C)(C)CCCNC(N)=O 33506121 HCCWMWUJSLVQEN-UHFFFAOYSA-O 160.241 -0.249 5 30 ABBC O=[N+]([O-])c1cnn(CCO)n1 108284220 JFEONFYENHQOBL-UHFFFAOYSA-N 158.117 -0.821 5 30 ABBC NNc1ncc([N+](=O)[O-])c(N)n1 37737500 XDGPTSQRMQYKPB-UHFFFAOYSA-N 170.132 -0.747 5 30 ABBC CC[N+](CCO)(CCO)C[C@H]1CO1 38648066 MWXLFPQSCAAWQF-VIFPVBQESA-N 190.263 -0.794 5 30 ABBC O=[N+]([O-])C(CO)(CO)C(F)(F)F 34222562 RJUTXXKCEAXDDF-UHFFFAOYSA-N 189.089 -0.451 5 30 ABBC O=NN1CCN(N=O)[C@@H]([N+](=O)[O-])C1 45814597 CWYYXFJVWOEICO-BYPYZUCNSA-N 189.131 -0.430 5 30 ABBC NCCc1ncc([N+](=O)[O-])cn1 95642202 CRFDGQRHSBRLJJ-UHFFFAOYSA-N 168.156 -0.114 5 30 ABBC NC(=O)c1ccc([N+](=O)[O-])n1CCO 6093442 RFQOPUYDLCMQCE-UHFFFAOYSA-N 199.166 -0.513 5 30 ABBC C[N+](C)(C)C[C@@H]1OC(=O)CCC1=O 115801902 AHOAUPPDSULYIB-QMMMGPOBSA-N 186.231 -0.033 5 30 ABBC NCCC[N+](=O)[O-] 5113451 BVJDRTKOLSGLOD-UHFFFAOYSA-N 104.109 -0.388 5 30 ABBC C[N+](C)(C)CO 2011640 PRERWTIRVMYUMG-UHFFFAOYSA-N 90.146 -0.358 5 30 ABBC CC(C)(O)[N+](C)(C)CCO 33609459 GGEHOYMEHWBICS-UHFFFAOYSA-N 148.226 -0.217 5 30 ABBC NC(=O)c1nc(N)ccc1[N+](=O)[O-] 39017782 WVCKGBPVHUJMLG-UHFFFAOYSA-N 182.139 -0.329 5 30 ABBC CC(C)[C@](CN)(CO)[N+](=O)[O-] 39136141 MIZLDLKHXXHDIZ-LURJTMIESA-N 162.189 -0.391 5 30 ABBC C[N+](C)(C)CCO[S@@](=O)O 6068123 LHYMGTWTJKPBRQ-UHFFFAOYSA-O 168.238 -0.154 5 30 ABBC O=C1NCCn2nc([N+](=O)[O-])cc21 307419595 NEJZJOKZLKDUAD-UHFFFAOYSA-N 182.139 -0.465 5 30 ABBC N[C@H](C(=O)O)[C@H]1C[C@@H]1[N+](=O)[O-] 39058146 CVVCIUCJCDKSIY-HZLVTQRSSA-N 160.129 -0.937 5 30 ABBC O=[N+]([O-])c1cn2c(n1)O[C@@H](CO)CC2 115610468 VMQVWUMZNJQPJV-RXMQYKEDSA-N 199.166 -0.065 5 30 ABBC Cc1nn(N)cc1[N+](=O)[O-] 38804974 BNJBZMQXFRGXCD-UHFFFAOYSA-N 142.118 -0.186 5 30 ABBC O=[N+]([O-])C1=NN(CO)CC1 689673359 MIMOGUZNSBDALU-UHFFFAOYSA-N 145.118 -0.768 5 30 ABBC CC[N+](CCO)(CCO)C[C@@H]1CO1 38648064 MWXLFPQSCAAWQF-SECBINFHSA-N 190.263 -0.794 5 30 ABBC C[N+](C)(C)C[C@H]1OC(=O)CCC1=O 115801906 AHOAUPPDSULYIB-MRVPVSSYSA-N 186.231 -0.033 5 30 ABBC O=C1CC=c2cc([N+](=O)[O-])ccc2=N1 85346326 SVAJGQURIQFPMO-UHFFFAOYSA-N 190.158 -0.075 5 30 ABBC COC(C[N+](=O)[O-])OC 87492918 DSNXPQCFISEEMR-UHFFFAOYSA-N 135.119 -0.118 5 30 ABBC CC(C)[C@@](CN)(CO)[N+](=O)[O-] 39136140 MIZLDLKHXXHDIZ-ZCFIWIBFSA-N 162.189 -0.391 5 30 ABBC C[N+](C)(C)C[C@H](O)CCN 33639837 ZWVAFZQYCAOXMI-SSDOTTSWSA-N 147.242 -0.598 5 30 ABBC C[N+](C)(C)CC1(CO)COCOC1 2040246 PNOYNGPMOUCEBU-UHFFFAOYSA-N 190.263 -0.324 5 30 ABBC NC(=O)c1[nH]cnc1[N+](=O)[O-] 3944779 YJHHUXIIKAYKJJ-UHFFFAOYSA-N 156.101 -0.583 5 30 ABBC OC1C[N+]2(CCOCC2)C1 104524754 ZKBCELPGQUUJSC-UHFFFAOYSA-N 144.194 -0.792 5 30 ABBC O=[N+]([O-])c1cncc2c1=NCN=2 85220980 ZTLCLEVKEULVAA-UHFFFAOYSA-N 164.124 -0.800 5 30 ABBC in-vitro Cn1nc(N)c([N+](=O)[O-])c1N 34518920 OJRAXHSUWXRJLS-UHFFFAOYSA-N 157.133 -0.507 5 30 ABBC O=[N+]([O-])C(F)(CO)[N+](=O)[O-] 19327128 DKSPPEUUPARRFY-UHFFFAOYSA-N 154.053 -0.845 5 30 ABBC O=[N+]([O-])c1cccc2c1=[N+]([O-])CN=2 5677725 QMRRSNMPGYARKX-UHFFFAOYSA-N 179.135 -0.826 5 30 ABBC N[C@H](C(=O)O)[C@@H]1C[C@H]1[N+](=O)[O-] 39058145 CVVCIUCJCDKSIY-JJYYJPOSSA-N 160.129 -0.937 5 30 ABBC