smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CN(C)S(=O)(=O)CCNCC[N+](=O)[O-] 905261650 CKABXVUKNLAHOU-UHFFFAOYSA-N 225.270 -1.256 5 20 BABD O=[N+]([O-])CCNCCN1CC[C@@H](O)C1 905397937 XWBKQCJRUOJRMH-MRVPVSSYSA-N 203.242 -1.081 5 20 BABD O=[N+]([O-])CCN1CCN(CCO)CC1 1351065444 LKJFHZHPXPYMLC-UHFFFAOYSA-N 203.242 -1.127 5 20 BABD O=C(O)C(=O)NCCn1cc([N+](=O)[O-])cn1 274154699 JGUDZTVUENSKMR-UHFFFAOYSA-N 228.164 -1.008 5 20 BABD CN(CC(=O)O)C(=O)Cn1cnc([N+](=O)[O-])n1 737982890 PREOIAHCMXUGDQ-UHFFFAOYSA-N 243.179 -1.271 5 20 BABD O=C(O)C(=O)COC(=O)[C@@H]1C[C@H]1[N+](=O)[O-] 1594823036 SGDHWJSQNDBAFV-QWWZWVQMSA-N 217.133 -1.152 5 20 BABD CNC(=O)[C@H](O)CNc1ncc([N+](=O)[O-])cn1 758115244 UIDSBHLUUNEXLW-ZCFIWIBFSA-N 241.207 -1.096 5 20 BABD O=C(O)C(=O)Cn1cnc([N+](=O)[O-])n1 1594823742 VVDJQZUSIALKGU-UHFFFAOYSA-N 200.110 -1.160 5 20 BABD N[C@H]1CCN(C(=O)Cn2cnc([N+](=O)[O-])n2)C1 1118203915 RHVIBTHBDOLBCY-LURJTMIESA-N 240.223 -1.254 5 20 BABD CN(CCO)CCNC(=O)[C@@H]1C[C@H]1[N+](=O)[O-] 899741359 UNQMANJOYWXPDD-HTQZYQBOSA-N 231.252 -1.308 5 20 BABD NC(=O)NC(=O)Cn1cc([N+](=O)[O-])ccc1=O 5038974 HLWUMWGTEGAPHO-UHFFFAOYSA-N 240.175 -1.049 5 20 BABD O=[N+]([O-])CCN1C[C@@H](CO)[C@H](CO)C1 1119817939 XRWSIPGQCYJTCD-YUMQZZPRSA-N 204.226 -1.204 5 20 BABD O=C(O)[C@H]1COCCN1C(=O)[C@@H]1C[C@H]1[N+](=O)[O-] 1574661692 RTFOAMSFYQUBEX-FSDSQADBSA-N 244.203 -1.036 5 20 BABD CN1CCN(CC[N+](=O)[O-])[C@H](CO)C1 1262296693 YMHYINWMWDKEMD-QMMMGPOBSA-N 203.242 -1.129 5 20 BABD C[C@@](O)(CO)CNc1ncc([N+](=O)[O-])c(N)n1 360109094 URGWDKRMABKUOU-QMMMGPOBSA-N 243.223 -0.878 5 20 BABD CNC(=O)CNCCNC(=O)[C@@H]1C[C@H]1[N+](=O)[O-] 1126936923 XABOVSBVMYMYHB-RNFRBKRXSA-N 244.251 -1.897 5 20 BABD O=C1CN(CCNCC[N+](=O)[O-])CCN1 905202809 JFGMSPJMQNYNKQ-UHFFFAOYSA-N 216.241 -1.716 5 20 BABD NC(=O)NCCN=c1nc(N)c([N+](=O)[O-])c[nH]1 609839943 ONQLSZPUELIETD-UHFFFAOYSA-N 241.211 -1.531 5 20 BABD CNC(=O)[C@@H](O)CNc1c([N+](=O)[O-])ncn1C 758113983 MIELEDVPABCZSS-YFKPBYRVSA-N 243.223 -1.153 5 20 BABD CN(CC[N+](=O)[O-])C[C@@H](O)CN1CCOCC1 929811510 CRQFQICXODBVBY-SNVBAGLBSA-N 247.295 -1.112 5 20 BABD O=C1NC[C@H]2CN(CC[N+](=O)[O-])CCN2C1=O 791052372 MLSLOSMWQWZJTK-ZETCQYMHSA-N 242.235 -2.094 5 20 BABD O=C([C@@H]1C[C@H]1[N+](=O)[O-])N1CC(O)(C(=O)O)C1 1609026970 QWXALJSZNANQDB-RFZPGFLSSA-N 230.176 -1.691 5 20 BABD O=C1CN(C(=O)c2cc([N+](=O)[O-])n[nH]2)CCN1 348507333 MNFRAUZXBWESMN-UHFFFAOYSA-N 239.191 -1.110 5 20 BABD CCNC(=O)CNC(=O)[C@@H]1C[C@H]1[N+](=O)[O-] 855526428 PNWQCPBJXLLKML-PHDIDXHHSA-N 215.209 -1.096 5 20 BABD CS(=O)(=O)N1CC[C@H](NCC[N+](=O)[O-])C1 1353316869 QRSABRIZAPAZFP-ZETCQYMHSA-N 237.281 -1.113 5 20 BABD O=C(O)[C@H](CO)NC(=O)[C@@H]1C[C@H]1[N+](=O)[O-] 1601656983 PZWNRDFWANISOT-MROZADKFSA-N 218.165 -1.787 5 20 BABD NC(=O)CN1CCN(CC[N+](=O)[O-])CC1 1262218691 PWQLWEUXCGTUMM-UHFFFAOYSA-N 216.241 -1.634 5 20 BABD NC(=O)[C@H]1CN(CC[N+](=O)[O-])CCO1 1333006970 AVUJADGXMMZBIE-ZCFIWIBFSA-N 203.198 -1.551 5 20 BABD CN(CC(N)=O)c1ncc([N+](=O)[O-])c(N)n1 263950135 IMXSDLZHJBVMDE-UHFFFAOYSA-N 226.196 -1.112 5 20 BABD CO[C@H]1CS(=O)(=O)C[C@@H]1NCC[N+](=O)[O-] 1346299396 NDNDDSPSCBDRTB-BQBZGAKWSA-N 238.265 -1.335 5 20 BABD O=C1C[C@H](NC(=O)c2cc([N+](=O)[O-])n[nH]2)CN1 354713541 IXMXHTKLDDMDFE-BYPYZUCNSA-N 239.191 -1.064 5 20 BABD O=C(NCCN1CC[C@H](O)C1)[C@@H]1C[C@H]1[N+](=O)[O-] 863835363 ZKVWICSZAOFEJE-DJLDLDEBSA-N 243.263 -1.166 5 20 BABD CC(=O)N1CC(NC(=O)[C@@H]2C[C@H]2[N+](=O)[O-])C1 991296023 MDUWVKCMSKXJID-HTQZYQBOSA-N 227.220 -1.002 5 20 BABD O=C(N[C@@H]1CNOC1)c1n[nH]cc1[N+](=O)[O-] 1580750352 HWKZGXGOJFCICD-SCSAIBSYSA-N 227.180 -1.049 5 20 BABD CN(C)C(=O)CN1CCN(CC[N+](=O)[O-])CC1 1332580879 DBPRQOBFGFVDBY-UHFFFAOYSA-N 244.295 -1.031 5 20 BABD O=[N+]([O-])CCN1CC[C@H](O)[C@@H](CO)C1 1354779860 RVTIZMVDNGNFTK-SFYZADRCSA-N 204.226 -1.062 5 20 BABD Cc1nn(C)c(NC[C@H](O)C(N)=O)c1[N+](=O)[O-] 227829930 OPWCCQUKORRGGX-YFKPBYRVSA-N 243.223 -1.105 5 20 BABD O=C(Nn1cnnc1O)c1cc([N+](=O)[O-])n[nH]1 807186775 VUMUQEFWWOJQNH-UHFFFAOYSA-N 239.151 -1.001 5 20 BABD COC(=O)CN(CC[N+](=O)[O-])CC(=O)OC 929961361 JSYWKDSRSJLEIY-UHFFFAOYSA-N 234.208 -1.089 5 20 BABD C[C@@H](NC(=O)c1cc([N+](=O)[O-])n[nH]1)C(N)=O 348629375 BUWNGWNGHWSYPC-GSVOUGTGSA-N 227.180 -1.079 5 20 BABD Nc1nc(N2C[C@H](O)[C@@H](O)C2)ncc1[N+](=O)[O-] 433794185 WKBXNYHXRHQFCD-WDSKDSINSA-N 241.207 -1.491 5 20 BABD C[C@H](NC(=O)Cn1cnc([N+](=O)[O-])n1)C(=O)O 738966283 ZDKLRKYPUSKNFR-BYPYZUCNSA-N 243.179 -1.224 5 20 BABD C[C@@H](O)CNC(=O)Cn1cnc([N+](=O)[O-])n1 1317932899 QUEAPTBORWFFJT-RXMQYKEDSA-N 229.196 -1.317 5 20 BABD NS(=O)(=O)NCCn1cc([N+](=O)[O-])cn1 489572796 MSUWXEIKZVVMAV-UHFFFAOYSA-N 235.225 -1.416 5 20 BABD O=[N+]([O-])CCN1CC[C@@H](CO)[C@H](O)C1 1354696184 DTCQEUMPWMRIFR-JGVFFNPUSA-N 204.226 -1.062 5 20 BABD NOCC(=O)NCCn1cc([N+](=O)[O-])cn1 1580358279 CXEUELXVNDFOOR-UHFFFAOYSA-N 229.196 -1.202 5 20 BABD O=[N+]([O-])c1cn(CCO)nc1-c1nn[nH]n1 1593486803 NKHCESGRHFNHLT-UHFFFAOYSA-N 225.168 -1.036 5 20 BABD Cn1cc([N+](=O)[O-])c(N2CC(O)(C(=O)O)C2)n1 1600970375 FXOGLYONHLXGFY-UHFFFAOYSA-N 242.191 -1.036 5 20 BABD O=C(O)CNC(=O)Cn1nccc1[N+](=O)[O-] 564798951 BSDOVAQVBHUFQR-UHFFFAOYSA-N 228.164 -1.008 5 20 BABD CNC(=O)CNC(=O)c1c[nH]nc1[N+](=O)[O-] 1321393920 VCPNRODJZSOROO-UHFFFAOYSA-N 227.180 -1.206 5 20 BABD CN(C[C@H](O)CO)C(=O)c1n[nH]cc1[N+](=O)[O-] 354163537 YSQPPCGIQDYTSV-YFKPBYRVSA-N 244.207 -1.257 5 20 BABD O=C([C@@H]1C[C@H]1[N+](=O)[O-])N1C[C@H](O)[C@@H](O)C1 862583434 KBKDGICUONIZMI-JWXFUTCRSA-N 216.193 -1.784 5 20 BABD C[C@H](O)CNC(=O)Cn1cnc([N+](=O)[O-])n1 1317932900 QUEAPTBORWFFJT-YFKPBYRVSA-N 229.196 -1.317 5 20 BABD O=C(Cn1cc([N+](=O)[O-])cn1)NC(CO)CO 87749541 LEYDBJYKURVJFI-UHFFFAOYSA-N 244.207 -1.739 5 20 BABD O=C(NOCCO)c1cc([N+](=O)[O-])n[nH]1 1323590545 ZIKDTBADIVSMNK-UHFFFAOYSA-N 216.153 -1.028 5 20 BABD O=C(O)CNC(=O)Cn1ccc([N+](=O)[O-])n1 50162209 HTCRVGUGRRKTIW-UHFFFAOYSA-N 228.164 -1.008 5 20 BABD O=[N+]([O-])CCN1CCS(=O)(=O)CC1 307555208 SWSWDMIQGNPMSY-UHFFFAOYSA-N 208.239 -1.007 5 20 BABD O=C(N[C@]1(C(=O)O)C[C@H](O)C1)[C@@H]1C[C@H]1[N+](=O)[O-] 1601579145 VYFMTFJQPOALQL-JEMLMZEFSA-N 244.203 -1.254 5 20 BABD O=[N+]([O-])CCN1CC[C@@H](O)[C@H](CO)C1 1354779857 RVTIZMVDNGNFTK-JGVFFNPUSA-N 204.226 -1.062 5 20 BABD NC(=O)CNCCNC(=O)[C@@H]1C[C@H]1[N+](=O)[O-] 1126936823 SQDQYCIJXDCLMG-PHDIDXHHSA-N 230.224 -2.157 5 20 BABD C[C@@H](CN)CNC(=O)Cn1cnc([N+](=O)[O-])n1 1349417633 HYKKOTMAMUMOEZ-LURJTMIESA-N 242.239 -1.103 5 20 BABD CNC(=O)[C@H](CO)Nc1c([N+](=O)[O-])ncn1C 1343666167 ZKTSIQZAIALROX-YFKPBYRVSA-N 243.223 -1.153 5 20 BABD NC(=O)[C@@]1(NC(=O)[C@@H]2C[C@H]2[N+](=O)[O-])CCOC1 848318601 LMCDVVMNPMLCSH-HCVRKRLWSA-N 243.219 -1.588 5 20 BABD CN(C)CC(=O)N1CCN(CC[N+](=O)[O-])CC1 929259569 GTNUVGNQLUSQDI-UHFFFAOYSA-N 244.295 -1.031 5 20 BABD CS(=O)(=O)C1CN(C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])C1 839791065 FSCPJUBRXPXENB-RNFRBKRXSA-N 248.260 -1.093 5 20 BABD O=C(CO)N1CCN(CC[N+](=O)[O-])CC1 791055831 ZQLCOWHSHQDAOB-UHFFFAOYSA-N 217.225 -1.600 5 20 BABD Cn1cnc([N+](=O)[O-])c1NC[C@H](O)C(N)=O 228605713 VBZBLZVHUBSELY-BYPYZUCNSA-N 229.196 -1.414 5 20 BABD O=C(O)[C@@H]1C[C@@H](O)CN1CC[N+](=O)[O-] 1601774368 XOKZBIHNCLHZBH-RITPCOANSA-N 204.182 -1.217 5 20 BABD COC(=O)[C@H](CO)NC(=O)[C@@H]1C[C@H]1[N+](=O)[O-] 846652309 MTQNUNOVQAVDRZ-NGJCXOISSA-N 232.192 -1.698 5 20 BABD CS(=O)(=O)N1CC[C@@H](NCC[N+](=O)[O-])C1 1353316866 QRSABRIZAPAZFP-SSDOTTSWSA-N 237.281 -1.113 5 20 BABD NC(=O)c1cc([N+](=O)[O-])cn(CC(=O)O)c1=O 1594649499 ILCNIZOVSCWPMQ-UHFFFAOYSA-N 241.159 -1.060 5 20 BABD Nc1nc(N2C[C@@H](O)[C@H](O)C2)ncc1[N+](=O)[O-] 433794184 WKBXNYHXRHQFCD-PHDIDXHHSA-N 241.207 -1.491 5 20 BABD CNCCCNC(=O)Cn1cnc([N+](=O)[O-])n1 1326262514 YYVNXYLAYFYFQM-UHFFFAOYSA-N 242.239 -1.088 5 20 BABD O=C1CCCN1C[C@@H](O)CNCC[N+](=O)[O-] 1352801865 COLGCLWAZGAVMF-QMMMGPOBSA-N 231.252 -1.164 5 20 BABD O=C1C[C@@H](NC(=O)c2n[nH]cc2[N+](=O)[O-])CN1 1337781696 KWZCVLSOWBFZBD-SCSAIBSYSA-N 239.191 -1.064 5 20 BABD O=[N+]([O-])CCN1CC[C@H](CO)[C@@H](O)C1 1354696187 DTCQEUMPWMRIFR-SFYZADRCSA-N 204.226 -1.062 5 20 BABD NC(=O)CCNC(=O)Cn1cc([N+](=O)[O-])cn1 1116166071 BMXPDZIPHKRJMY-UHFFFAOYSA-N 241.207 -1.217 5 20 BABD Nc1nc(N2C[C@H](O)[C@H](O)C2)ncc1[N+](=O)[O-] 433794183 WKBXNYHXRHQFCD-OLQVQODUSA-N 241.207 -1.491 5 20 BABD CNC(=O)[C@@H]1CN(CC[N+](=O)[O-])CCO1 791054550 KTXQATPUOVMKEL-ZETCQYMHSA-N 217.225 -1.290 5 20 BABD O=C([C@@H]1C[C@H]1[N+](=O)[O-])N1C[C@@H](CO)[C@H](CO)C1 1329172723 NLVYISYCHIPPAA-RBXMUDONSA-N 244.247 -1.289 5 20 BABD CNC(=O)[C@H]1CN(CC[N+](=O)[O-])CCO1 791054549 KTXQATPUOVMKEL-SSDOTTSWSA-N 217.225 -1.290 5 20 BABD C[C@@H]1CN(C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])CC(=O)N1 839784047 ZXNIZWHIJZISES-FSDSQADBSA-N 227.220 -1.002 5 20 BABD O=[N+]([O-])CCNCCN1CC[C@H](O)C1 905401258 XWBKQCJRUOJRMH-QMMMGPOBSA-N 203.242 -1.081 5 20 BABD CN1C[C@@H](C(=O)O)N(CC[N+](=O)[O-])CC1=O 1606205037 ZSPMNFCVVUROEK-LURJTMIESA-N 231.208 -1.510 5 20 BABD NC(=O)CN1CC(NC(=O)[C@@H]2C[C@H]2[N+](=O)[O-])C1 1030292440 JHPKHDQOQMGOFF-RNFRBKRXSA-N 242.235 -2.063 5 20 BABD O=C(NC1CN(CCO)C1)[C@@H]1C[C@H]1[N+](=O)[O-] 1030293020 DFKDWWOSGJWIAE-HTQZYQBOSA-N 229.236 -1.556 5 20 BABD CNC(=O)[C@@H](O)CNc1ncc([N+](=O)[O-])cn1 758115240 UIDSBHLUUNEXLW-LURJTMIESA-N 241.207 -1.096 5 20 BABD COC(=O)[C@H]1C[C@@H](O)CN1CC[N+](=O)[O-] 931566860 YXOBWZYZTJBBBY-RNFRBKRXSA-N 218.209 -1.129 5 20 BABD O=[N+]([O-])c1cnn(C[C@H](O)CNCCO)c1 37888064 QNAIBRMJKQXWMQ-MRVPVSSYSA-N 230.224 -1.266 5 20 BABD O=C(NCC1CN(CCO)C1)[C@@H]1C[C@H]1[N+](=O)[O-] 1031661273 SAFRETWQUCGKEG-RKDXNWHRSA-N 243.263 -1.308 5 20 BABD N[C@@H]1CCN(C(=O)Cn2cnc([N+](=O)[O-])n2)C1 1332401473 RHVIBTHBDOLBCY-ZCFIWIBFSA-N 240.223 -1.254 5 20 BABD CNC(=O)C(=O)NCCn1cc([N+](=O)[O-])cn1 1117047988 XXGPKDIGSDACDP-UHFFFAOYSA-N 241.207 -1.347 5 20 BABD O=C(Nn1cnnc1O)c1n[nH]cc1[N+](=O)[O-] 782125146 HVWIENDVYUTUJM-UHFFFAOYSA-N 239.151 -1.001 5 20 BABD O=C([C@@H]1C[C@H]1[N+](=O)[O-])N1CCOCN1 928947269 RLSRDHJWDWOVNF-PHDIDXHHSA-N 201.182 -1.028 5 20 BABD O=C(Cn1ccc([N+](=O)[O-])n1)NOCCO 776581089 CQVSXNRKAGVCEK-UHFFFAOYSA-N 230.180 -1.169 5 20 BABD C[C@H](NC(=O)Cn1ccc([N+](=O)[O-])n1)C(N)=O 48294290 NISACSUOBWDPSR-YFKPBYRVSA-N 241.207 -1.219 5 20 BABD CC(CO)(CO)NC(=O)c1cc([N+](=O)[O-])[nH]n1 285747953 HQKIUJQSLPIYSC-UHFFFAOYSA-N 244.207 -1.209 5 20 BABD Cc1nc([N+](=O)[O-])cn1CC(=O)NCC(N)=O 1327240520 ZVLWCKJBFHNODB-UHFFFAOYSA-N 241.207 -1.299 5 20 BABD NS(=O)(=O)N1CCN(CC[N+](=O)[O-])CC1 791051572 FMILHPWEHZPMCC-UHFFFAOYSA-N 238.269 -1.916 5 20 BABD NC(=O)NCCNC(=O)c1cc([N+](=O)[O-])n[nH]1 796506017 KYFCCOIVZUTWBU-UHFFFAOYSA-N 242.195 -1.284 5 20 BABD O=C1NC[C@@H]2CN(CC[N+](=O)[O-])CCN12 791052361 MJYHNKDYVMRFFM-SSDOTTSWSA-N 214.225 -1.028 5 20 BABD C[C@@H](CN)N(C)C(=O)Cn1cnc([N+](=O)[O-])n1 1346014758 PDIGPVQQFMQSEG-LURJTMIESA-N 242.239 -1.008 5 20 BABD O=C(NCCN1CC[C@@H](O)C1)[C@@H]1C[C@H]1[N+](=O)[O-] 863318475 ZKVWICSZAOFEJE-IWSPIJDZSA-N 243.263 -1.166 5 20 BABD Nc1nc(NC(CO)CO)ncc1[N+](=O)[O-] 266159221 WEYRPTLZOXQZQI-UHFFFAOYSA-N 229.196 -1.268 5 20 BABD 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