smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=C1c2c([n+](=O)c(CO)c(CO)n2O)C(=O)c2c1n(O)c(CO)c(CO)[n+]2=O 223814438 DLEIJBAOFIVKGT-UHFFFAOYSA-N 398.284 -3.662 10 10 GACE CN1C(=O)NC(=O)C(=CNNc2nc3c(c(=O)n(C)c(=O)n3C)n2C)C1=O 2293473669 AFAAOENYIVJOKL-UHFFFAOYSA-N 376.333 -2.521 10 10 GACE COc1ccc(N2CC[C@H](NC(=O)C(=O)NCC(=O)N3CCNCC3)C2)cc1 851687688 HFDBKNUWPHTWIQ-AWEZNQCLSA-N 389.456 -1.062 10 10 GACE Nc1ccc(CC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O)cc1 1865956689 DXQLDVLJIHBWPD-UHFFFAOYSA-N 379.373 -2.639 10 10 GACE COc1ccc(N2CCN(CCNC(=O)C(=O)N3CCNC(=O)C3)CC2)cc1 285689115 ANGJDQGXFGUXDA-UHFFFAOYSA-N 389.456 -1.108 10 10 GACE [N-]=[N+]=NCCOCCOCCOCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2043548662 AJCOHNWPGBTGTQ-BJJPWKGXSA-N 381.382 -1.837 10 10 GACE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)CNC(N)=O)CC2)cc1 855581763 LZFARBWFMGEGQL-UHFFFAOYSA-N 399.473 -1.069 10 10 GACE [N-]=[N+]=NC[C@@H]1O[C@H](O[C@@H]2O[C@H](CN=[N+]=[N-])[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@@H]1O 210730863 SEOGZJSYAKUEQG-YWKIKSNOSA-N 392.325 -2.761 10 10 GACE O=C(NCc1ccc(N2CCS(=O)(=O)CC2)cc1)C(=O)N[C@H]1CCNC1=O 1331062771 XMZROFFQEPSCJU-AWEZNQCLSA-N 394.453 -1.458 10 10 GACE NCC(=O)NCC(=O)N(CC(=O)NCC(=O)O)C(=O)Cc1ccc(N)cc1 1866324394 VNFZLWJWFBPMEV-UHFFFAOYSA-N 379.373 -2.558 10 10 GACE CNS(=O)(=O)NCC(=O)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 846632256 KXTBDCKCKNYTBB-UHFFFAOYSA-N 390.487 -1.409 10 10 GACE CNS(=O)(=O)NCC(=O)NCCN1CCN(c2ccc(OC)cc2)CC1 822824533 YPJJYNMWJLSTGH-UHFFFAOYSA-N 385.490 -1.013 10 10 GACE CS(=O)(=O)Nc1ccc(O)c(C(=O)N2CCN3[C@@H](CNS3(=O)=O)C2)c1 1652501170 PBHOUEFCFFJVOZ-JTQLQIEISA-N 390.443 -1.262 10 10 GACE C[C@H](CNC(=O)C(=O)NCc1ccc(N2CCOCC2)cc1)S(N)(=O)=O 781966964 ZQHIMHIPFKFVQU-GFCCVEGCSA-N 384.458 -1.067 10 10 GACE O=C(NCc1ccc(N2CCS(=O)(=O)CC2)cc1)C(=O)N1CC(CO)C1 1350591480 BMONPFSTWBQAPC-UHFFFAOYSA-N 381.454 -1.012 10 10 GACE COc1ccc(N2CCN(C(=O)CN3CCN(CC(N)=O)C(=O)C3)CC2)cc1 839178354 ILQYCJRMRIIWRX-UHFFFAOYSA-N 389.456 -1.027 10 10 GACE COc1ccc(N2CCN(c3nc(=NCCO)[nH]c(=NCCO)[nH]3)CC2)cc1 1871472515 AHDADTXNNOXDCT-UHFFFAOYSA-N 389.460 -1.141 10 10 GACE [N-]=[N+]=NCCOCCOCCOCCO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 1857788243 AJCOHNWPGBTGTQ-HPCHECBXSA-N 381.382 -1.837 10 10 GACE N=[N+]=NC[C@@H]1O[C@H](O[C@@H]2O[C@H](CN=[N+]=N)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 2333294369 XKQFTGGURWUGHN-GBSARZEWSA-N 394.341 -4.281 10 10 GACE [N-]=[N+]=NCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CC1 1848437477 RRGZTSKUEAPDMO-UHFFFAOYSA-N 385.425 -1.108 10 10 GACE CN(C)S(=O)(=O)N1CC(NC(=O)c2cc(NS(C)(=O)=O)ccc2O)C1 863545125 IFFHUVIODBGEPD-UHFFFAOYSA-N 392.459 -1.016 10 10 GACE O=C(O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)c1cc(O)c(O)c(O)c1 1865876220 XMFJWGWLWWQEJP-UHFFFAOYSA-N 398.328 -3.034 10 10 GACE C/[N+]([O-])=N/CO[C@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 2357019036 DQCANINXHQSIAW-YUBKMAFPSA-N 384.338 -4.184 10 10 GACE C[C@@H](CNC(=O)C(=O)NCc1ccc(N2CCOCC2)cc1)S(N)(=O)=O 781966979 ZQHIMHIPFKFVQU-LBPRGKRZSA-N 384.458 -1.067 10 10 GACE N(=N/c1nonc1-[n+]1nc2nonc2[nH]1)\c1nonc1-[n+]1nc2nonc2[nH]1 22205637 QJDZZZFNZCWDDB-MDZDMXLPSA-N 386.212 -2.060 10 10 GACE CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1OCCOCCOCCN=[N+]=[N-] 607695015 FLYIOTWDNWJXHY-XGFWRYKXSA-N 378.382 -1.710 10 10 GACE C/[N+]([O-])=N/CO[C@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 2357019034 DQCANINXHQSIAW-QBBZVGMASA-N 384.338 -4.184 10 10 GACE NCCN(CCO)C(=O)C(=O)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 1261634403 GEROWNADJGZUSX-UHFFFAOYSA-N 398.485 -1.683 10 10 GACE COc1ccc(N2CCN(CCNC(=O)C(=O)N(CCN)CCO)CC2)cc1 842151173 ANUGGFZUUZTHOY-UHFFFAOYSA-N 393.488 -1.287 10 10 GACE COc1c(O)c(O)c2oc(=O)ccc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 1848436424 BAZWWTPGKHBBQD-YEHKCIQMSA-N 386.309 -1.609 10 10 GACE NCC(=O)N(CC(=O)NCC(=O)NCC(=O)O)C(=O)Cc1ccc(N)cc1 1866324135 GUBYWTKHMSYITK-UHFFFAOYSA-N 379.373 -2.558 10 10 GACE CC(=O)N[C@@H](CC(=O)NCc1ccc(N2CCS(=O)(=O)CC2)cc1)C(N)=O 1645139622 KIRAJNVEGXZRDA-HNNXBMFYSA-N 396.469 -1.082 10 10 GACE COc1ccc(N2CCN(CCNC(=O)C(=O)N[C@H]3CCNC3=O)CC2)cc1 827590608 BIKSGKWAHYQKAO-INIZCTEOSA-N 389.456 -1.062 10 10 GACE CCOc1ccc(N2C(=O)NC(=O)C(=CNC(CO)(CO)CO)C2=O)cc1 2296750188 RQDBCASJLZWDCI-UHFFFAOYSA-N 379.369 -1.143 10 10 GACE CN(CCOCCN)C(=O)C(=O)C(=O)C(=O)N1CC[C@H](c2cccnc2)C1 1330213615 GNWFAODKIYHREI-AWEZNQCLSA-N 376.413 -1.031 10 10 GACE C/[N+]([O-])=N/CO[C@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 2357019033 DQCANINXHQSIAW-GVFDHVAQSA-N 384.338 -4.184 10 10 GACE CS(=O)(=O)Nc1ccc(O)c(C(=O)N2CCN3[C@H](CNS3(=O)=O)C2)c1 1652501181 PBHOUEFCFFJVOZ-SNVBAGLBSA-N 390.443 -1.262 10 10 GACE C/[N+]([O-])=N\CO[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O 2058704104 DQCANINXHQSIAW-VTSFIQQYSA-N 384.338 -4.184 10 10 GACE CC(=O)N[C@H]1[C@@H](OCCOCCOCCN=[N+]=[N-])O[C@H](CO)[C@H](O)[C@H]1O 216451241 FLYIOTWDNWJXHY-DGTMBMJNSA-N 378.382 -1.710 10 10 GACE CC(=O)OC[C@H]1O[C@@H](O)[C@@H](NC(=O)CN=[N+]=[N-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O 209619560 RESQIFNXKPQAHZ-RHZHCTOVSA-N 388.333 -1.075 10 10 GACE in-vitro O=C1NC(=O)C(C2(C3C(=O)NC(=O)NC3=O)C(=O)c3ccccc3C2=O)C(=O)N1 112011907 ZXUBJRYWYUUMFP-UHFFFAOYSA-N 398.287 -1.984 10 10 GACE N=[N+]=NC[C@@H]1O[C@H](O[C@@H]2O[C@H](CN=[N+]=N)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 2333294370 XKQFTGGURWUGHN-YVPRDFHESA-N 394.341 -4.281 10 10 GACE CC(=O)N[C@H]1[C@H](OCCOCCOCCN=[N+]=[N-])O[C@H](CO)[C@@H](O)[C@@H]1O 607695014 FLYIOTWDNWJXHY-DHGKCCLASA-N 378.382 -1.710 10 10 GACE [N-]=[N+]=NCCOCCOCCOCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 1857791724 AJCOHNWPGBTGTQ-DGTMBMJNSA-N 381.382 -1.837 10 10 GACE N=[N+]=NC[C@@H]1O[C@H](O[C@@H]2O[C@H](CN=[N+]=N)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O 2333294368 XKQFTGGURWUGHN-CTBQYCJASA-N 394.341 -4.281 10 10 GACE CN(Cc1ccc(N(C)C)cc1)C(=O)C(=O)N1CCN(CC(N)=O)C(=O)C1 839219555 JXZVZNHZHUKESA-UHFFFAOYSA-N 375.429 -1.133 10 10 GACE C/[N+]([O-])=N/CO[C@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 2357019035 DQCANINXHQSIAW-WAOFGXSBSA-N 384.338 -4.184 10 10 GACE COc1ccc(N2CC[C@@H](NC(=O)C(=O)NCC(=O)N3CCNCC3)C2)cc1 851687693 HFDBKNUWPHTWIQ-CQSZACIVSA-N 389.456 -1.062 10 10 GACE C/[N+]([O-])=N\CO[C@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O 2058704103 DQCANINXHQSIAW-GTOGAXFMSA-N 384.338 -4.184 10 10 GACE OCCN(CCO)c1nc(=Nc2ccccc2O)nc(N(CCO)CCO)[nH]1 1871730480 VIOBTPJOJWPYRO-UHFFFAOYSA-N 394.432 -1.675 10 10 GACE N=[N+]=NC[C@@H]1O[C@H](O[C@@H]2O[C@H](CN=[N+]=N)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@@H]1O 2333294371 XKQFTGGURWUGHN-YWKIKSNOSA-N 394.341 -4.281 10 10 GACE [N-]=[N+]=NCCOCCOCCOCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2043548663 AJCOHNWPGBTGTQ-XHJNMGKDSA-N 381.382 -1.837 10 10 GACE CN(CCOCCN)C(=O)C(=O)C(=O)C(=O)N1CC[C@@H](c2cccnc2)C1 1330213618 GNWFAODKIYHREI-CQSZACIVSA-N 376.413 -1.031 10 10 GACE C/[N+]([O-])=N/CO[C@@H]1O[C@H](CO[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O 2087939301 DQCANINXHQSIAW-TYLRNKBOSA-N 384.338 -4.184 10 10 GACE