smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cc1nc2sc([C@@H](c3ccc(F)c(Cl)c3)N3CCCCCC3)c(O)n2n1 218455335 ASVNIZIHDVWQHP-OAHLLOKOSA-N 394.903 4.563 70 50 GJIA COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)OC2(CCCCC2)CC4=O)cc1 218032454 QTNNHMLKWKRINI-GOSISDBHSA-N 392.451 4.804 70 50 GJIA biogenic O=C1C[C@H](c2ccc(O)cc2)c2c(ccc3c2OC2(CCCCC2)CC3=O)O1 218053527 XNNVNKYATABBKO-QGZVFWFLSA-N 378.424 4.501 70 50 GJIA biogenic CC(C)C[C@H](NC(=O)CCc1cn(C)c2ccccc12)c1nc2ccccc2[nH]1 217945850 KZDUCCWGSFHGMP-NRFANRHFSA-N 388.515 4.891 70 50 GJIA biogenic O=C1C[C@@H](c2cccc(O)c2)c2c(ccc3c2OC2(CCCCC2)CC3=O)O1 218016764 CBZNDKQZUKMNAF-KRWDZBQOSA-N 378.424 4.501 70 50 GJIA biogenic O=C1C[C@H](c2cccc(O)c2)c2c(ccc3c2OC2(CCCCC2)CC3=O)O1 218016850 CBZNDKQZUKMNAF-QGZVFWFLSA-N 378.424 4.501 70 50 GJIA biogenic O=C(C=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1cccs1 100081420 WJSJUGXGEXMVSF-UHFFFAOYSA-N 386.456 4.727 70 50 GJIA O=C(c1ccc(-n2cnc3ccccc32)cc1)N1CC=C(c2ccc(O)cc2)CC1 216852721 OWTWGRWWGZBRJV-UHFFFAOYSA-N 395.462 4.661 70 50 GJIA Cc1cc(O)c(C(C)C)cc1NC(=O)c1ccc(NC(=O)N(C)C)cc1Cl 160262785 WVBMNCIEGJNDDA-UHFFFAOYSA-N 389.883 4.823 70 50 GJIA Cc1ccc(C)c(-n2ncc(NC(=O)c3ccc(C)nc3Br)c2C)c1 160928854 MXJOISBKHYOECO-UHFFFAOYSA-N 399.292 4.516 70 50 GJIA CC[C@H](C)[C@H](NC(=O)C1(c2ccccc2)CCOCC1)c1nc2ccccc2[nH]1 218234939 IPTFGFMMVMYEEP-UWJYYQICSA-N 391.515 4.515 70 50 GJIA CC(C)c1sc(Cl)nc1C(=O)N[C@H](c1nc2ccccc2n1C)C(C)C 218294157 ZTDNWGNLOZFKPH-AWEZNQCLSA-N 390.940 4.934 70 50 GJIA O=C(NCc1cccc(CO)c1)c1ccccc1-c1ccc(C(F)(F)F)cc1 216909700 OXKANHYFRMZLPD-UHFFFAOYSA-N 385.385 4.795 70 50 GJIA CC(C)[C@H](NC(=O)CCCc1cn(C)c2ccccc12)c1nc2ccccc2[nH]1 218253607 BVJDBECQSJXZTC-QHCPKHFHSA-N 388.515 4.891 70 50 GJIA COc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC(=O)Cc1c(C)[nH]c2ccccc12 217629027 PUXRNMXGPBHKPZ-JOCHJYFZSA-N 387.483 4.703 70 50 GJIA biogenic Cc1nn(CC(C)C)c(Cl)c1[C@@H]1CCCN1C(=O)c1cc(Cl)ccn1 160300120 NVDYEYRRBCVCQU-HNNXBMFYSA-N 381.307 4.527 70 50 GJIA CC[C@H]1CCCCN1C(=O)Nc1cccc2c(S(=O)(=O)Cl)cccc12 95698102 YEAFFVWPKBMCSJ-ZDUSSCGKSA-N 380.897 4.564 70 50 GJIA Cc1cc2c(c(=O)o1)[C@@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)CC(=O)O2 218558576 JZAKGICKFQPSBX-CQSZACIVSA-N 384.472 4.690 70 50 GJIA O=C(c1ccc(CSc2ccccn2)cc1)N1CCC[C@@H]1c1ccccn1 218051198 HVESSFPFRWYMAG-HXUWFJFHSA-N 375.497 4.746 70 50 GJIA CC(C)[C@H](NC(=O)CCc1cn(C)c2ccccc12)c1nc2ccccc2n1C 218212786 MAILTBNZYBVMKV-QHCPKHFHSA-N 388.515 4.511 70 50 GJIA Cc1ccc(C2=N[B-](C3CCCCC3)(C3CCCCC3)n3nnnc3N2)cc1 224916272 JYFLHIFIOFGCLH-UHFFFAOYSA-N 377.325 4.813 70 50 GJIA COc1ccccc1C(=O)N1CCC[C@H]1c1nc2ccccc2n1CC(C)C 218534075 DVHOSUSBMLNBDA-FQEVSTJZSA-N 377.488 4.678 70 50 GJIA COc1ccc(CCC(=O)Nc2ccc(-c3nc4ccccc4s3)cn2)cc1 216719516 SWGCARDKZITWRF-UHFFFAOYSA-N 389.480 4.938 70 50 GJIA O=C(c1ccc(CSc2ccccn2)cc1)N1CCC[C@H]1c1ccccn1 218051267 HVESSFPFRWYMAG-FQEVSTJZSA-N 375.497 4.746 70 50 GJIA Cc1cc(NC(=O)Nc2ccc(Cl)c(Cl)c2)ccc1S(=O)(=O)Cl 95698196 AOEDHPNSDNPOEC-UHFFFAOYSA-N 393.679 4.873 70 50 GJIA COc1ccc(CC(=O)N[C@H](c2nc3ccccc3n2C(C)C)C(C)C)cc1 218169741 JVUOMXIWIBDQFV-QFIPXVFZSA-N 379.504 4.682 70 50 GJIA CC(C)C[C@H](NC(=O)C1(c2ccccc2)CCOCC1)c1nc2ccccc2[nH]1 218389988 LOTCJOGYDGPOIN-NRFANRHFSA-N 391.515 4.515 70 50 GJIA Cc1ccc(C)c(-n2ncc(NC(=O)N3CC[C@H](Nc4ccccc4)C3)c2C)c1 160849155 WWJHMEYXNUALFI-FQEVSTJZSA-N 389.503 4.516 70 50 GJIA COCCn1cc(CCCC(=O)Nc2cccc3[nH]ccc23)c2ccccc21 218082962 VKJYFSJYJVWCAC-UHFFFAOYSA-N 375.472 4.730 70 50 GJIA biogenic O=C(C=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1 8385751 MZRSAJZDYIISJW-UHFFFAOYSA-N 380.427 4.666 70 50 GJIA in-vitro COCCn1cc(CCCC(=O)Nc2ccc3[nH]ccc3c2)c2ccccc21 218299257 XHDYFWHFNQGXFW-UHFFFAOYSA-N 375.472 4.730 70 50 GJIA CC(C)c1sc(Cl)nc1C(=O)N1CCC[C@H]1c1nc2ccccc2n1C 218549128 CWUPZMTZVYLHEF-AWEZNQCLSA-N 388.924 4.784 70 50 GJIA Cc1nn(CC(C)C)c(Cl)c1[C@H]1CCCN1C(=O)c1cc(Cl)ccn1 160300245 NVDYEYRRBCVCQU-OAHLLOKOSA-N 381.307 4.527 70 50 GJIA CC(C)Oc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)OC(C)(C)CC4=O)cc1 217906971 GBWYBMZMJZDWBR-KRWDZBQOSA-N 380.440 4.659 70 50 GJIA biogenic O=C1C[C@@H](c2ccc(O)cc2)c2c(ccc3c2OC2(CCCCC2)CC3=O)O1 218053476 XNNVNKYATABBKO-KRWDZBQOSA-N 378.424 4.501 70 50 GJIA biogenic Cc1ccc(C)c(-n2ncc(NC(=O)N3CC[C@@H](Nc4ccccc4)C3)c2C)c1 160849280 WWJHMEYXNUALFI-HXUWFJFHSA-N 389.503 4.516 70 50 GJIA COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)OC2(CCCCC2)CC4=O)cc1 218032367 QTNNHMLKWKRINI-SFHVURJKSA-N 392.451 4.804 70 50 GJIA biogenic CC[C@@H]1CCCCN1C(=O)Nc1cccc2c(S(=O)(=O)Cl)cccc12 95698101 YEAFFVWPKBMCSJ-CYBMUJFWSA-N 380.897 4.564 70 50 GJIA COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)Cc1c(C)[nH]c2ccccc12 217628944 PUXRNMXGPBHKPZ-QFIPXVFZSA-N 387.483 4.703 70 50 GJIA biogenic CC(C)Cc1ccc(-c2cc(C(=O)N3CCc4c([nH]c5ccccc45)C3)[nH]n2)cc1 217625204 UBOIFEWSLSGNHG-UHFFFAOYSA-N 398.510 4.955 70 50 GJIA biogenic O=C(CCn1c2c(c3ccccc31)CCCC2)N1CCc2c([nH]c3ccccc23)C1 218069071 LACCQBUKIJRFAI-UHFFFAOYSA-N 397.522 4.976 70 50 GJIA biogenic Cc1nc2sc([C@H](c3ccc(F)c(Cl)c3)N3CCCCCC3)c(O)n2n1 218455417 ASVNIZIHDVWQHP-HNNXBMFYSA-N 394.903 4.563 70 50 GJIA O=C(Oc1c(F)c(F)c(F)c(F)c1F)Oc1c(F)c(F)c(F)c(F)c1F 95713348 IOVVFSGCNWQFQT-UHFFFAOYSA-N 394.120 4.655 70 50 GJIA in-vitro CCOc1ccc(-c2cc(Cl)c3cc(S(=O)(=O)F)ccc3n2)cc1OC 100814238 BMFXYVIGZFSTAY-UHFFFAOYSA-N 395.839 4.621 70 50 GJIA COc1ccccc1CC(=O)N[C@H](c1nc2ccccc2n1C(C)C)C(C)C 218202797 ZAPYDWQALQXMDE-QFIPXVFZSA-N 379.504 4.682 70 50 GJIA O=C(Cn1ccc2ccc(Br)cc21)N1CCCC[C@H]1c1cccnc1 218089624 XDXNBCOHWUHKDB-SFHVURJKSA-N 398.304 4.553 70 50 GJIA biogenic CC(C)[C@H](NC(=O)CC1(n2cccc2)CCCCC1)c1nc2ccccc2n1C 218256084 RTWXPZIAYOSNBQ-QFIPXVFZSA-N 392.547 4.938 70 50 GJIA Cc1cc2c(c(=O)o1)[C@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)CC(=O)O2 218558480 JZAKGICKFQPSBX-AWEZNQCLSA-N 384.472 4.690 70 50 GJIA O=S(=O)(F)Oc1ccc(-c2nc3cc(C(F)(F)F)ccc3s2)cc1 1875368483 UTSPETRVVWYQCX-UHFFFAOYSA-N 377.340 4.575 70 50 GJIA CCC(=O)c1cccc(NC(=O)c2[nH]nc(-c3ccccc3)c2Br)c1 160719512 KJDHTCGXTYZVJF-UHFFFAOYSA-N 398.260 4.684 70 50 GJIA CCc1ccc(Cl)c(CC)c1NS(=O)(=O)c1ccc(C)c(NC(C)=O)c1 160951204 LDHNJAGTSHHQDH-UHFFFAOYSA-N 394.924 4.532 70 50 GJIA O=S(=O)(Cl)c1cccn1-c1c(Cl)cc(C(F)(F)F)cc1Cl 252500847 TWMGIEXDKKSTBK-UHFFFAOYSA-N 378.586 4.730 70 50 GJIA COc1ccc(-c2nc(C)c(C(=O)N3CCCC[C@H]3c3cccnc3)s2)cc1 218095885 MQLFMMQRRUCPEM-IBGZPJMESA-N 393.512 4.890 70 50 GJIA biogenic Cc1scc(C(=O)N2CCC[C@H]2c2nc(C3CC3)no2)c1-c1ccccc1 218727588 ANBNWOIECJAXRX-KRWDZBQOSA-N 379.485 4.961 70 50 GJIA O=C(CCSSc1ccccn1)Oc1c(F)c(F)c(F)c(F)c1F 136604376 ICRMTRFPJXTUCG-UHFFFAOYSA-N 381.347 4.513 70 50 GJIA CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cccc(CBr)n1 114923251 RRJIWPFOOZCGAO-UHFFFAOYSA-N 387.274 4.653 70 50 GJIA CC(C)Oc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)OC(C)(C)CC4=O)cc1 217907058 GBWYBMZMJZDWBR-QGZVFWFLSA-N 380.440 4.659 70 50 GJIA biogenic