smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CN(C)c1ccc(/C=C2\N=C(c3ccccc3)OC2=O)c(Cl)c1 67850 XXMDHWLNWDAAGB-YBEGLDIGSA-N 326.783 3.751 10 30 EHCC O=[N+]([O-])c1cnc(Sc2nnc(SCC3CC3)s2)s1 4394842 UQYAZFJQDWZFIQ-UHFFFAOYSA-N 332.457 3.556 10 30 EHCC CCOc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)c(O)c1O 40434510 CEFLEUIKOJESKZ-SREVYHEPSA-N 346.379 3.693 10 30 EHCC Nc1ccc(/N=N/c2ccc3c(S(=O)(=O)O)cccc3c2O)cc1 5162087 ANQQFIVHXBBRHV-VHEBQXMUSA-N 343.364 3.790 10 30 EHCC O=[N+]([O-])c1cnc(Sc2nnc(-c3ccc(Cl)cc3)o2)s1 128394 ZEETYMQMBUWUTD-UHFFFAOYSA-N 340.773 3.906 10 30 EHCC O=C1/C(=C\C=C\c2ccccc2)SC(=S)N1CN1CCCCC1 33984598 AXBDMBZRUSMZLZ-RWZRJOGJSA-N 344.505 3.887 10 30 EHCC CCOC(=O)c1cc(C)n(-c2ccc(-c3csnn3)cc2)c1C 114625 FCQSCNUAMXSSJR-UHFFFAOYSA-N 327.409 3.789 10 30 EHCC Cc1cc([N+](=O)[O-])ccc1/N=N/c1c(N)ccc2c1N(C)N(C)C2 201324409 PQLRZRRTRMWLLN-VHEBQXMUSA-N 326.360 3.697 10 30 EHCC O=[N+]([O-])c1cnc(Sc2nc(-c3ccc(Cl)cc3)n[nH]2)s1 2148172 LSJRWZHBRMRDEI-UHFFFAOYSA-N 339.789 3.641 10 30 EHCC CC(C)c1cc2c(c(O)c1O)[C@]13CO[C@H]2C[C@H]1C(C)(C)C[C@H](O)C3 39560106 KRVFRLOLTQRXBW-MRQYSOIQSA-N 332.440 3.731 10 30 EHCC O=C1NC(=S)S/C1=C\c1ccc(OCc2ccc(F)cc2)cc1 12339385 IKXPGAWCZJDQMZ-DHDCSXOGSA-N 345.420 3.894 10 30 EHCC Nc1ccc(Cc2ccc(NC[C@@H](O)COc3ccccc3)cc2)cc1 5162506 MLUQNLFGONTXMM-OAQYLSRUSA-N 348.446 3.711 10 30 EHCC CC1=NN(c2ccccc2)C(=O)C1=CNc1cc(Cl)ccc1O 2265269980 LADWRCUTFSJRTG-UHFFFAOYSA-N 327.771 3.764 10 30 EHCC CSC1=NC(=O)C(=Cc2cccc(Oc3ncccn3)c2)S1 2265276903 OTCLIDVEDAJWJD-UHFFFAOYSA-N 329.406 3.602 10 30 EHCC CN(CCO)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1 5138569 BERBTOSURUZVNH-UHFFFAOYSA-N 335.471 3.835 10 30 EHCC O=[N+]([O-])c1ccc(/N=N/c2ccc(O)c([N+](=O)[O-])c2)c([N+](=O)[O-])c1 100455227 AFACWIHTAHXNEB-BUHFOSPRSA-N 333.216 3.532 10 30 EHCC Cc1c(C(=O)N2CCOCC2)cc(C(C)(C)C)n1-c1ccccc1 113758 AKKBKYRPIMIZFJ-UHFFFAOYSA-N 326.440 3.556 10 30 EHCC COc1cc([N+]#N)c(OC)cc1/N=N/c1ccc(S(=O)(=O)O)cc1 5998902 CHMCPDXYPUFLNJ-ISLYRVAYSA-O 349.348 3.850 10 30 EHCC Nc1ccc(/N=N/c2ccc(N)c3cc(S(=O)(=O)O)ccc23)cc1 5420817 PUFPLSIDSWPRQM-FMQUCBEESA-N 342.380 3.666 10 30 EHCC Cc1c(C(=O)N2CCOCC2)cc(-c2ccccc2)n1-c1ccccc1 113763 XBJKCFVNAWBVNA-UHFFFAOYSA-N 346.430 3.925 10 30 EHCC CC1=NN(c2ccccc2)C(=O)[C@H]1/N=N/c1ccc(C)cc1[N+](=O)[O-] 100250675 GNRVYZDPVPJTCP-RUNIHZNKSA-N 337.339 3.778 10 30 EHCC COc1ccc(/N=N/c2ccc(O)c(CN3CCOCC3)c2)cc1 20413612 XSTLIZJUWOLKTH-FMQUCBEESA-N 327.384 3.648 10 30 EHCC COc1cc2c(cc1OC)[C@@H](c1ccc3ccccc3c1O)NCC2 32099117 YAIHHHYSJLBFDT-HXUWFJFHSA-N 335.403 3.798 10 30 EHCC COc1cc2c(cc1OC)[C@@H](c1c(O)ccc3ccccc13)NCC2 32099115 HKLKGEIEZNATJU-NRFANRHFSA-N 335.403 3.798 10 30 EHCC COc1cc2c(cc1OC)[C@H](c1c(O)ccc3ccccc13)NCC2 32099114 HKLKGEIEZNATJU-OAQYLSRUSA-N 335.403 3.798 10 30 EHCC CN1N=C(C(F)(F)F)C(=CNc2ccc(Cl)cc2Cl)C1=O 2265276542 WLVWPNPQEAPAQA-UHFFFAOYSA-N 338.116 3.680 10 30 EHCC CC(=O)Nc1ccc(/N=N/c2ccc(N3CCCC3=O)cc2O)cc1 38642449 NAMNMCZAYCXRSK-QZQOTICOSA-N 338.367 3.893 10 30 EHCC CCO/C=C1/SC(=S)N(CCc2ccc(Cl)cc2)C1=O 4371466 XJQMOAROLAIDAA-FMIVXFBMSA-N 327.858 3.621 10 30 EHCC c1ccc2c(c1)N[C@H](c1ccc(N3CCOCC3)cc1)n1cccc1-2 158247 ZWRLBXBINWBMRM-NRFANRHFSA-N 331.419 3.964 10 30 EHCC c1ccc2c(c1)N[C@@H](c1ccc(N3CCOCC3)cc1)n1cccc1-2 158251 ZWRLBXBINWBMRM-OAQYLSRUSA-N 331.419 3.964 10 30 EHCC CNc1c(Cl)c(Cl)c(NC)c2c1C(=O)c1ccccc1C2=O 5115492 HBXFQISVGNEFQU-UHFFFAOYSA-N 335.190 3.852 10 30 EHCC Nc1ccc(/N=N/c2ccc(N)c3ccc(S(=O)(=O)O)cc23)cc1 5420812 ICZLQBIBMJQZRI-FMQUCBEESA-N 342.380 3.666 10 30 EHCC CC(=O)C1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 100221387 LYGSTMCNBMHIRA-UHFFFAOYSA-N 325.962 3.884 10 30 EHCC CC(=O)N[C@H](c1ccc(N(C)C)cc1)c1c(O)ccc2ccccc12 264553 YSHSLFQVPOQIHV-OAQYLSRUSA-N 334.419 3.837 10 30 EHCC O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2cc(O)c(O)cc2c1 33606607 BDZFZYIJGYTQJF-UHFFFAOYSA-N 349.795 3.705 10 30 EHCC COc1cc2c(cc1OC)[C@H](c1ccc3ccccc3c1O)NCC2 32099116 YAIHHHYSJLBFDT-FQEVSTJZSA-N 335.403 3.798 10 30 EHCC CN(C)c1ccc(/C=C2/N=C(c3ccc(Cl)cc3)OC2=O)cc1 70707 VDRXBWYJNSWGDR-LFIBNONCSA-N 326.783 3.751 10 30 EHCC CCOC1=NN(c2ccccc2)C(=O)C1=CNc1ccc(F)cc1F 2265278962 KYSDHZLUMHRSIQ-UHFFFAOYSA-N 343.333 3.657 10 30 EHCC Nc1ccc(Cc2ccc(NC[C@H](O)COc3ccccc3)cc2)cc1 5162512 MLUQNLFGONTXMM-NRFANRHFSA-N 348.446 3.711 10 30 EHCC O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc2nonc2c1 170330 GKTGKFFYUJWQTO-UHFFFAOYSA-N 325.202 3.942 10 30 EHCC CN(C)c1ccc(C(=C2C=CC(CN)(CN)C=C2)c2ccccc2)cc1 223498696 PSCXSRSRDCPWEW-UHFFFAOYSA-N 345.490 3.584 10 30 EHCC CC1=NN(c2ccccc2)C(=O)[C@@H]1/N=N/c1ccc(C)cc1[N+](=O)[O-] 100250669 GNRVYZDPVPJTCP-VRTBNJGNSA-N 337.339 3.778 10 30 EHCC O=S(=O)(O)c1cc(/N=N/c2ccccn2)c(O)c2ccccc12 5422295 XXJXWDMBBICRAW-ISLYRVAYSA-N 329.337 3.603 10 30 EHCC CC(=O)Nc1cc(C)cc(/N=N/c2cc([N+](=O)[O-])ccc2O)c1O 38605813 FALQNKUJCMXVBL-ISLYRVAYSA-N 330.300 3.688 10 30 EHCC CCN1C(=O)C(=Cc2coc3cc(C)cc(C)c3c2=O)SC1=S 2265279750 KDVNIPBXBPCKPO-UHFFFAOYSA-N 345.445 3.631 10 30 EHCC CC(=O)N[C@@H](c1ccc(N(C)C)cc1)c1c(O)ccc2ccccc12 264552 YSHSLFQVPOQIHV-NRFANRHFSA-N 334.419 3.837 10 30 EHCC CCOC(=O)CCc1ccc2c(c1)N[C@@H](c1ccc(N(C)C)cc1)O2 94514 XUARWUVGOAVMQR-HXUWFJFHSA-N 340.423 3.751 10 30 EHCC Cn1nc[n+](C)c1/N=N\c1c(-c2ccccc2)n(C)c2ccccc12 111487204 AGBIVDKJDLGDPO-UHFFFAOYSA-N 331.403 3.819 10 30 EHCC Nc1cc(Oc2ccccc2)c(O)c2c1C(=O)c1ccccc1C2=O 34184859 YUTGHDCQYGHVNW-UHFFFAOYSA-N 331.327 3.542 10 30 EHCC CN1N=C(C(F)(F)F)C(=CNc2cc(Cl)cc(Cl)c2)C1=O 2265276501 OIIJVIQCADYCHO-UHFFFAOYSA-N 338.116 3.680 10 30 EHCC CCOC(=O)CCc1ccc2c(c1)N[C@H](c1ccc(N(C)C)cc1)O2 94519 XUARWUVGOAVMQR-FQEVSTJZSA-N 340.423 3.751 10 30 EHCC