smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COc1cc2c(cc1OC)CN(C(=O)CCn1c3c(c4ccccc41)CCCC3)CC2 217890508 AOZJOTUXVNESHB-UHFFFAOYSA-N 418.537 4.512 70 50 HJIA biogenic CSCC[C@H](NC(=O)CCn1ccc2ccccc21)c1nc2ccccc2n1C 218191203 OFXDHGZLUFXKHV-IBGZPJMESA-N 406.555 4.529 70 50 HJIA O=C1C[C@@H](c2ccc3c(c2)OCO3)c2c(ccc3c2OC2(CCCCC2)CC3=O)O1 217972163 PTBJCDHDGPTNSW-INIZCTEOSA-N 406.434 4.524 70 50 HJIA biogenic CCOC(=O)c1c(S(=O)(=O)Cl)c(C)n(-c2ccccc2)c1-c1ccccc1 100003496 XHPUIRDXHSDLGV-UHFFFAOYSA-N 403.887 4.557 70 50 HJIA in-vitro Cn1c(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)cc2ccc(Cl)cc21 218159808 GZYGSPXVXKAKED-UHFFFAOYSA-N 403.309 4.609 70 50 HJIA CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@H](c1ccc(C(C)C)cc1)CC(=O)O2 218067687 WGJWIWNMDKNKKT-INIZCTEOSA-N 406.434 4.574 70 50 HJIA biogenic N#CC(C(=O)c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1 100900307 AOOSUESTTXLSPH-UHFFFAOYSA-N 405.437 4.559 70 50 HJIA CSCC[C@H](NC(=O)CCCc1cn(C)c2ccccc12)c1nc2ccccc2[nH]1 218312682 GJVPZLIQJZXNOI-NRFANRHFSA-N 420.582 4.988 70 50 HJIA COc1ccc2c(ccn2CCC(=O)N[C@@H](CC(C)C)c2nc3ccccc3[nH]2)c1 218256922 RPFZGEHRJHVRFH-NRFANRHFSA-N 404.514 4.820 70 50 HJIA CC(C)[C@H](NC(=O)CC1(n2cccc2)CCSCC1)c1nc2ccccc2n1C 218263461 HGBKPRKFHOQTKS-NRFANRHFSA-N 410.587 4.501 70 50 HJIA COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)CCc1cn(C)c2ccccc12 218123830 QQPJKLLXIMOLFJ-QFIPXVFZSA-N 401.510 4.795 70 50 HJIA biogenic CC(C)C[C@H](NC(=O)CC1(n2cccc2)CCSCC1)c1nc2ccccc2n1C 218332497 MBVWILJDPSHUSS-FQEVSTJZSA-N 424.614 4.891 70 50 HJIA O=C1C[C@H](c2cccnc2Cl)c2c(cc(O)c3c(=O)cc(-c4ccccc4)oc23)O1 218059769 SBYCWFICGOLASX-CQSZACIVSA-N 419.820 4.655 70 50 HJIA biogenic CC[C@H](C)[C@H](NC(=O)CC1(n2cccc2)CCSCC1)c1nc2ccccc2[nH]1 218357887 AMDHYBMSWXTRSE-UWJYYQICSA-N 410.587 4.880 70 50 HJIA COCCn1c([C@H](C)NC(=O)c2nc(C)sc2-c2ccccc2)nc2ccccc21 218534564 DAKOUYDEURIWDB-HNNXBMFYSA-N 420.538 4.606 70 50 HJIA O=C(Nc1ccc(Br)cc1)Nc1ccc(S(=O)(=O)Cl)c(Cl)c1 95698335 IISKNJDELZUIDX-UHFFFAOYSA-N 424.103 4.674 70 50 HJIA COC(=O)C[C@@H](c1cccc(Oc2ccccc2)c1)c1c(O)c2ccccc2oc1=O 218118334 SNWMZUHSHAVZSH-FQEVSTJZSA-N 416.429 4.986 70 50 HJIA biogenic COc1cccc2c1ccn2CCC(=O)N[C@@H](CC(C)C)c1nc2ccccc2n1C 218493624 CWFBADUODNLEKQ-FQEVSTJZSA-N 418.541 4.830 70 50 HJIA COP(=O)(OC)C1(O)[C@H]2CCC[C@H]1[C@H](c1ccccc1)N[C@H]2c1ccccc1 217437117 FVURVDZRDOAWTJ-TUFLPTIASA-N 401.443 4.663 70 50 HJIA COc1ccc(C(=O)c2cc3cccnc3s2)cc1NC(=O)c1ccc(Cl)nc1 218368338 MEQMDDZXFBSUJR-UHFFFAOYSA-N 423.881 4.837 70 50 HJIA O=C1C[C@H](c2ccc3c(c2)OCO3)c2c(ccc3c2OC2(CCCCC2)CC3=O)O1 217972245 PTBJCDHDGPTNSW-MRXNPFEDSA-N 406.434 4.524 70 50 HJIA biogenic CC(C)n1c(CCCNC(=O)c2cnc3c(Cl)cccc3c2O)nc2ccccc21 218344148 BCGMOGRSSMTHFZ-UHFFFAOYSA-N 422.916 4.887 70 50 HJIA COCCn1cc(CCCC(=O)N2CCCC[C@H]2c2cccnc2)c2ccccc21 218011082 IKKQDJSWMIKQHP-QHCPKHFHSA-N 405.542 4.759 70 50 HJIA biogenic COc1cc([C@H]2CC(=O)Oc3ccc4c(c32)OC2(CCCCC2)CC4=O)ccc1O 217979518 TUKCTBHPLJNKCR-MRXNPFEDSA-N 408.450 4.510 70 50 HJIA biogenic CC(C)[C@H](NC(=O)c1cc(=O)n(C)c2ccccc12)c1nc2ccccc2n1C(C)C 218354125 VBHXPPDWLSVOIV-QHCPKHFHSA-N 416.525 4.596 70 50 HJIA O=C(Nc1ccc(SC[C@@H]2CCCN3CCCC[C@H]23)nc1)c1cccnc1Cl 218072635 WRPYPJJMEXUTIN-MAUKXSAKSA-N 416.978 4.739 70 50 HJIA biogenic COc1ccc2c(c1OC)C(=O)O[C@H]2CC(=O)Nc1ccc(-c2ccccc2)cc1 218231605 YDAGDZAVTLYKOP-FQEVSTJZSA-N 403.434 4.611 70 50 HJIA CCCc1cc(=O)oc2cc(C)cc(OCC(=O)N3CCCC[C@H]3c3cccnc3)c12 218015262 KMZMQGMPHOIKKD-FQEVSTJZSA-N 420.509 4.582 70 50 HJIA biogenic Cn1cc(CCCC(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)c2ccccc21 218393341 TYZYLRHMORRUNY-UHFFFAOYSA-N 400.526 4.784 70 50 HJIA CC(C)[C@H](NC(=O)c1cc(-c2cccnc2)n[nH]1)c1nc2ccccc2n1C(C)C 218210895 BHRVFYRQXXWTBF-NRFANRHFSA-N 402.502 4.529 70 50 HJIA CC(C)[C@H](NC(=O)c1cc(-c2ccncc2)n[nH]1)c1nc2ccccc2n1C(C)C 218229935 CXVYQIYFMASRLK-NRFANRHFSA-N 402.502 4.529 70 50 HJIA CCCc1cc(-c2nc(C)c(C(=O)N3CCO[C@@H](c4ccccc4)C3)s2)ccn1 218284299 GISIJSJELYRGDA-HXUWFJFHSA-N 407.539 4.680 70 50 HJIA COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)OC2(CCCCC2)CC4=O)ccc1O 217979442 TUKCTBHPLJNKCR-INIZCTEOSA-N 408.450 4.510 70 50 HJIA biogenic CC(C)[C@H](NC(=O)c1cc(-c2ccccn2)n[nH]1)c1nc2ccccc2n1C(C)C 218276253 NJIMMZHVLHAALC-NRFANRHFSA-N 402.502 4.529 70 50 HJIA O=C(Nc1ccc(SC[C@@H]2CCCN3CCCC[C@H]23)nc1)c1ccc(Cl)nc1 218038228 RBFAGBZRJZHXED-FUHWJXTLSA-N 416.978 4.739 70 50 HJIA biogenic COc1cccc2c1ccn2CCC(=O)N[C@@H](CC(C)C)c1nc2ccccc2[nH]1 218222608 MIULNFTXLMESJN-FQEVSTJZSA-N 404.514 4.820 70 50 HJIA CCCc1cc(=O)oc2c(C)c(OCC(=O)N3CCCC[C@H]3c3cccnc3)ccc12 218017903 YZOVYGDJSCDLBX-NRFANRHFSA-N 420.509 4.582 70 50 HJIA biogenic COc1ccc(CCNC(=O)c2sc(Br)nc2-c2ccccc2)cc1 218444785 WPADWEZOKBACDR-UHFFFAOYSA-N 417.328 4.554 70 50 HJIA O=C1C[C@@H](c2cccnc2Cl)c2c(cc(O)c3c(=O)cc(-c4ccccc4)oc23)O1 218059690 SBYCWFICGOLASX-AWEZNQCLSA-N 419.820 4.655 70 50 HJIA biogenic CC(C)C[C@H](NC(=O)C1(c2ccccc2)CCOCC1)c1nc2ccccc2n1C 218352773 FRWDOQFGIMTMCA-NRFANRHFSA-N 405.542 4.525 70 50 HJIA CCCOc1ccccc1B(c1ccccc1OCCC)c1ccccc1OCCC 169821905 LWUANCXPNYLPLF-UHFFFAOYSA-N 416.370 4.569 70 50 HJIA CC(C)n1cc(CCCC(=O)Nc2ccc(Cn3cncn3)cc2)c2ccccc21 218136653 UXZCAGFIHIVNCQ-UHFFFAOYSA-N 401.514 4.823 70 50 HJIA CC(C)[C@H](NC(=O)c1cc(=O)[nH]c2ccccc12)c1nc2ccccc2n1C(C)C 218259417 ZOFYMIDLASMUAP-QFIPXVFZSA-N 402.498 4.586 70 50 HJIA COC(=O)C[C@@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1c(O)cc(C)oc1=O 218532320 OHZUZIDUQZANFJ-HNNXBMFYSA-N 416.514 4.649 70 50 HJIA COC(=O)C[C@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1c(O)cc(C)oc1=O 218532244 OHZUZIDUQZANFJ-OAHLLOKOSA-N 416.514 4.649 70 50 HJIA CC(C)[C@H](NC(=O)Cc1csc(-c2ccccc2)n1)c1nc2ccccc2n1C 218513481 UIKZUPYNYKGLFT-NRFANRHFSA-N 404.539 4.753 70 50 HJIA COC(=O)C[C@H](c1cccc(Oc2ccccc2)c1)c1c(O)c2ccccc2oc1=O 218118269 SNWMZUHSHAVZSH-HXUWFJFHSA-N 416.429 4.986 70 50 HJIA biogenic O=C(CC1(n2cccc2)CCOCC1)NCCC(c1ccccc1)c1ccccc1 218245067 WDUPCZOOEROMCL-UHFFFAOYSA-N 402.538 4.722 70 50 HJIA CC(C)(C)C1=NC(=P(c2ccccc2)(c2ccccc2)c2ccccc2)C(=S)O1 137619080 OWMMCPGRLNFMSV-UHFFFAOYSA-N 417.514 4.913 70 50 HJIA COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)OC2(CCCCC2)CC4=O)cc1OC 218010673 OYHIGHMHRGDRTH-QGZVFWFLSA-N 422.477 4.813 70 50 HJIA biogenic CC(C)C[C@H](NC(=O)CC1(n2cccc2)CCSCC1)c1nc2ccccc2[nH]1 218268538 GWQWXMZFSUBMPR-FQEVSTJZSA-N 410.587 4.880 70 50 HJIA COc1ccc2c(c1OC)C(=O)O[C@@H]2CC(=O)Nc1ccc(-c2ccccc2)cc1 218231534 YDAGDZAVTLYKOP-HXUWFJFHSA-N 403.434 4.611 70 50 HJIA CC(C)[C@H](NC(=O)c1c[nH]c(=O)c2ccccc12)c1nc2ccccc2n1C(C)C 218263939 WQBQGJNFNYRQCH-NRFANRHFSA-N 402.498 4.586 70 50 HJIA CSCC[C@H](NC(=O)c1cc(C(C)C)nc2onc(C)c12)c1nc2ccccc2[nH]1 218596938 WTJANUHNUAZAJW-KRWDZBQOSA-N 423.542 4.755 70 50 HJIA N#CC(/C=N/Cc1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1 100329305 NSRZTCBSBSQPBZ-JJKYIXSRSA-N 418.480 4.947 70 50 HJIA CC(C)[C@H](NC(=O)c1cn(C)c(=O)c2ccccc12)c1nc2ccccc2n1C(C)C 218291887 PUQRDFNMEJLLRU-QFIPXVFZSA-N 416.525 4.596 70 50 HJIA O=C(Cc1csc2nc(-c3ccccc3)cn12)N1CCc2c([nH]c3ccccc23)C1 217979345 OZNPUGJDCFKXMC-UHFFFAOYSA-N 412.518 4.672 70 50 HJIA biogenic COc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC(=O)CCc1cn(C)c2ccccc12 218123914 QQPJKLLXIMOLFJ-JOCHJYFZSA-N 401.510 4.795 70 50 HJIA biogenic Cc1nc2sc([C@H](c3cccc(OC(F)F)c3)N(C)C3CCCCC3)c(O)n2n1 218557552 PNIGDTKCJFFPDB-INIZCTEOSA-N 422.501 4.760 70 50 HJIA CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@H](c1cccc3ccccc13)CC(=O)O2 217988783 SXBDVCVBYKIZRM-KRWDZBQOSA-N 414.413 4.604 70 50 HJIA biogenic C[C@@H](c1ccccc1)N(Cc1ccc(OS(=O)(=O)F)cc1)Cc1ccccc1O 1875387523 LYFKATZVIBGSNT-KRWDZBQOSA-N 415.486 4.749 70 50 HJIA CC(=O)C(C(=O)c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1 139052196 HIVWCBQLKSQWRO-UHFFFAOYSA-N 422.464 4.625 70 50 HJIA C[C@H]1c2cc(Cl)cc(Cl)c2CCN1Cc1ccc(OS(=O)(=O)F)cc1 1875387728 UVBVRWBJITYAIF-NSHDSACASA-N 404.290 4.706 70 50 HJIA O=C(C1CN(C(c2ccccc2)c2ccccc2)C1)N1CCCC[C@H]1c1cccnc1 218018560 FNEHSKPMTKFHHT-VWLOTQADSA-N 411.549 4.857 70 50 HJIA biogenic CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@@H](c1cccc3ccccc13)CC(=O)O2 217988850 SXBDVCVBYKIZRM-QGZVFWFLSA-N 414.413 4.604 70 50 HJIA biogenic CCCc1cc(-c2nc(C)c(C(=O)N3CCO[C@H](c4ccccc4)C3)s2)ccn1 218284241 GISIJSJELYRGDA-FQEVSTJZSA-N 407.539 4.680 70 50 HJIA O=C(C=P(c1ccccc1)(c1ccccc1)c1ccccc1)OCc1ccccc1 100004393 INKMLGJBBDRIQR-UHFFFAOYSA-N 410.453 4.526 70 50 HJIA in-vitro CC(C)[C@H](NC(=O)CCc1ncc(-c2ccccc2)o1)c1nc2ccccc2n1C 218389876 JFKFIMWUOSGATM-QHCPKHFHSA-N 402.498 4.674 70 50 HJIA COc1ccc(C2(C(=O)N[C@@H](CC(C)C)c3nc4ccccc4[nH]3)CCOCC2)cc1 217661030 UJRAFMCQBSAJTK-QFIPXVFZSA-N 421.541 4.523 70 50 HJIA biogenic CC(C)C1=NC(=P(c2ccccc2)(c2ccccc2)c2ccccc2)C(=S)O1 334157348 PVYXNTFBOZZALG-UHFFFAOYSA-N 403.487 4.523 70 50 HJIA Cc1nc2sc([C@@H](c3cccc(OC(F)F)c3)N(C)C3CCCCC3)c(O)n2n1 218557629 PNIGDTKCJFFPDB-MRXNPFEDSA-N 422.501 4.760 70 50 HJIA CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@@H](c1ccc(C(C)C)cc1)CC(=O)O2 218067763 WGJWIWNMDKNKKT-MRXNPFEDSA-N 406.434 4.574 70 50 HJIA biogenic COc1ccc2c(c1OC)C(=O)O[C@H]2CC(=O)Nc1ccc(C2CCCCC2)cc1 218188410 BJOCDESJOCJFCS-FQEVSTJZSA-N 409.482 4.992 70 50 HJIA COc1ccc2c(c1OC)C(=O)O[C@@H]2CC(=O)Nc1ccc(C2CCCCC2)cc1 218188352 BJOCDESJOCJFCS-HXUWFJFHSA-N 409.482 4.992 70 50 HJIA O=C(CCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)Oc1c(F)cccc1F 97973108 FNHQYADULQQVJA-UHFFFAOYSA-N 424.268 4.732 70 50 HJIA C[SiH](C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[SiH](C)C 169816110 APNOJODNCBYYLL-UHFFFAOYSA-N 418.370 4.850 70 50 HJIA COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)OC2(CCCCC2)CC4=O)cc1OC 218010584 OYHIGHMHRGDRTH-KRWDZBQOSA-N 422.477 4.813 70 50 HJIA biogenic COc1ccc(C(=O)c2cc3cccnc3s2)cc1NC(=O)c1cccnc1Cl 218198026 RKQNZXHIXHIFLV-UHFFFAOYSA-N 423.881 4.837 70 50 HJIA C[C@@H]1c2cc(Cl)cc(Cl)c2CCN1Cc1ccc(OS(=O)(=O)F)cc1 1875387727 UVBVRWBJITYAIF-LLVKDONJSA-N 404.290 4.706 70 50 HJIA CC[C@H](C)[C@H](NC(=O)C1(c2ccc(OC)cc2)CCOCC1)c1nc2ccccc2[nH]1 217886856 IBNFVIAQJZNQJP-JTSKRJEESA-N 421.541 4.523 70 50 HJIA biogenic C[C@H](c1ccccc1)N(Cc1ccc(OS(=O)(=O)F)cc1)Cc1ccccc1O 1875387524 LYFKATZVIBGSNT-QGZVFWFLSA-N 415.486 4.749 70 50 HJIA O=C(CCn1ccc2ccc(Br)cc21)N1CCCC[C@H]1c1cccnc1 218021225 BQIHOJFZGZXMFF-IBGZPJMESA-N 412.331 4.943 70 50 HJIA biogenic