smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cc1cc(O)n2ncc(C(=O)N3CCC[C@H](c4nn(C)cc4C(N)=O)C3)c2n1 2325826006 LKMMGGLUHBRDGF-NSHDSACASA-N 383.412 0.596 10 50 GCCA CN1CCN(c2ccc(CNC(=O)C3CCN(S(C)(=O)=O)CC3)cc2)CC1 49740673 WJDRZUQDUDOIKL-UHFFFAOYSA-N 394.541 0.726 10 50 GCCA COC(=O)COc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1Br 1198831 NBUNOCORYSMQKU-UHFFFAOYSA-N 399.222 0.915 10 50 GCCA COc1ccc(N2CCN(C(=O)Cc3c[nH]c(=O)n(C)c3=O)CC2(C)C)cc1 77393093 XTCJPMQOHZMQSN-UHFFFAOYSA-N 386.452 0.752 10 50 GCCA COC(=O)C[C@]1(C(=O)OC)N[C@@H](c2cc(C)ccc2O)[C@H]2C(=O)N(C)C(=O)[C@H]21 209964864 XPEPPVOXLSVDPT-XLPNERPQSA-N 390.392 0.051 10 50 GCCA COc1cc(/C=C2/C(=O)NC(=S)N=C2O)ccc1OCc1c(C)no[n+]1[O-] 2939450 NMDMXPNTCJTSPM-UHFFFAOYSA-N 390.377 0.959 10 50 GCCA COc1cccc([C@@H]2N[C@](CCSC)(C(=O)O)[C@H]3C(=O)N(C)C(=O)[C@H]32)c1O 245254641 BNTSSBNBEGQPHK-SDFXEEBMSA-N 394.449 0.853 10 50 GCCA COc1ccc(N2C(=O)NC(=O)C(=CN[C@H]3C=CS(=O)(=O)C3)C2=O)cc1 2082929088 SHLKIIIUKLAPKY-JTQLQIEISA-N 377.378 0.062 10 50 GCCA COc1ccc(N(C)CCNC(=O)[C@@H]2CCCN(S(=O)(=O)N(C)C)C2)cc1 72437380 JNEOQQVBIZKKNH-OAHLLOKOSA-N 398.529 0.766 10 50 GCCA COCC(=O)N[C@@H]1CN(C2CCN(c3ccc4c(c3)OCO4)CC2)CC[C@@H]1O 1857698170 GMOJCSACHXDNCK-SJORKVTESA-N 391.468 0.582 10 50 GCCA CCOC(=O)c1cnn2c(O)cc(CN3CCC[C@@H](N4CCOCC4)C3)nc12 846935756 MEZBSIMZHFWBOQ-OAHLLOKOSA-N 389.456 0.908 10 50 GCCA CS(=O)(=O)N1CCC[C@@H](C(=O)NCc2ccc(N3CCNCC3)c(F)c2)C1 237380631 XQNBUPDZBBQHPQ-OAHLLOKOSA-N 398.504 0.523 10 50 GCCA NC(=O)C1CCN(c2ccc(/C=C3/C(=O)NC(=O)N=C3O)cc2[N+](=O)[O-])CC1 4030406 VLXQXWMFHQUOIG-UHFFFAOYSA-N 387.352 0.886 10 50 GCCA CS(=O)(=O)N1CCC[C@@H](C(=O)NCc2ccc(N3CCOCC3)cc2)C1 56199311 IXUQHMBSBGQLMP-MRXNPFEDSA-N 381.498 0.811 10 50 GCCA O=C(O)COc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1Br 1198432 SOOXLOAJWAGFDZ-UHFFFAOYSA-N 385.195 0.827 10 50 GCCA NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)COC(=O)c1cccc(O)c1O 170600017 IRKJZRQTEPMVKN-UHFFFAOYSA-N 392.389 0.491 10 50 GCCA COc1ccc(N2CCN(Cc3nc(N)nc(N4CCOCC4)n3)CC2)cc1 54274707 PJEYSVKUWYFICZ-UHFFFAOYSA-N 385.472 0.621 10 50 GCCA COc1ccc(N2C(=O)NC(=O)C(=CN[C@@H]3C=CS(=O)(=O)C3)C2=O)cc1 2082929089 SHLKIIIUKLAPKY-SNVBAGLBSA-N 377.378 0.062 10 50 GCCA COc1ccc(N2CCN(C[C@H](O)CN3CCOCCOCC3)CC2)cc1 2325784213 IVHIIEBGKUWCDJ-IBGZPJMESA-N 379.501 0.527 10 50 GCCA COc1ccc(CN2C(=O)NC(=O)C(=CN[C@H]3C=CS(=O)(=O)C3)C2=O)cc1 2082943365 OZJPVROGEVQSRO-LBPRGKRZSA-N 391.405 0.058 10 50 GCCA CS(=O)(=O)N1CCC[C@H](C(=O)NCc2ccc(N3CCNCC3)c(F)c2)C1 237380822 XQNBUPDZBBQHPQ-HNNXBMFYSA-N 398.504 0.523 10 50 GCCA COC(=O)COc1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1OC 1185867 AVXJYNVKTSSRCZ-UHFFFAOYSA-N 378.406 0.846 10 50 GCCA COc1ccc(N(C)CCNC(=O)C2CCN(S(=O)(=O)N(C)C)CC2)cc1 72117788 ZNXXGVCVQLVHTI-UHFFFAOYSA-N 398.529 0.766 10 50 GCCA COCCN1C[C@H](C(=O)NCc2ccc(N3CCNCC3)c(F)c2)CC1=O 237128191 CINMNWZOGOFIHW-OAHLLOKOSA-N 378.448 0.346 10 50 GCCA CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H](N=[N+]=[N-])[C@@H](OC(C)=O)[C@@H]1OC(=O)O 71771856 NKGUHWHPMGOFTK-IYKVGLELSA-N 375.290 0.511 10 50 GCCA COc1cc(C=C2C(=O)NC(=O)NC2=O)c(Br)cc1OCC(=O)O 4918568 HERNEXBIWPIJPF-UHFFFAOYSA-N 399.153 0.671 10 50 GCCA O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)C1=CN[C@@H]1C=CS(=O)(=O)C1 2082927018 RPSWWIZJOIEFGG-SNVBAGLBSA-N 381.797 0.707 10 50 GCCA COc1ccc(N2CC3(CN(C(=O)[C@H]4[C@@H]5C=C[C@@]6(CN(C)C(=O)[C@@H]46)O5)C3)C2)cc1 2100480907 UDIPSYXGSWRUKX-AYMMHLMVSA-N 395.459 0.756 10 50 GCCA Cc1cc(O)n2ncc(C(=O)Nc3cccc(NC(=O)NCCC(N)=O)c3)c2n1 2325862732 GFKDEZHCWOPOPX-UHFFFAOYSA-N 397.395 0.993 10 50 GCCA CS(=O)(=O)N1CCCC[C@@H]1C(=O)NCc1ccc(N2CCNCC2)c(F)c1 237360137 MHRUTVYBSMABMK-QGZVFWFLSA-N 398.504 0.666 10 50 GCCA O=C(O)CN1C(=O)/C(=C2/C(=O)N(CC(=O)O)c3ccccc32)SC1=S 1811550 RQSLTVUOPFHVJT-QXMHVHEDSA-N 378.387 0.774 10 50 GCCA CC[C@@H]1NC(=O)[C@@H]2C[C@H](NCc3ccc(OC)c(Cn4cccn4)c3)CN2C1=O 14731191 CPZYJZDWRVJIQU-BZSNNMDCSA-N 397.479 0.908 10 50 GCCA CS(=O)(=O)N1CCC(C(=O)NCc2ccc(N3CCOCC3)cc2)CC1 49740556 DLXKMTSOFGQXDU-UHFFFAOYSA-N 381.498 0.811 10 50 GCCA CCOC(=O)c1cnn2c(O)cc(CN3CCC[C@H](N4CCOCC4)C3)nc12 846935755 MEZBSIMZHFWBOQ-HNNXBMFYSA-N 389.456 0.908 10 50 GCCA COc1cc(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)ccc1OCC(N)=O 876906 XOHJHLXXFBAQIE-QPEQYQDCSA-N 399.359 0.814 10 50 GCCA COc1ccc(N2CCN(C[C@@H](O)CN3CCOCCOCC3)CC2)cc1 2325784214 IVHIIEBGKUWCDJ-LJQANCHMSA-N 379.501 0.527 10 50 GCCA COC(=O)COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1Br 1198652 FDVBWUMJARASPQ-UHFFFAOYSA-N 383.154 0.750 10 50 GCCA COc1cccc([C@@H]2N[C@](CCSC)(C(=O)O)[C@@H]3C(=O)N(C)C(=O)[C@H]23)c1O 245254640 BNTSSBNBEGQPHK-RSLFNQERSA-N 394.449 0.853 10 50 GCCA Cc1nc(C(=O)NCc2ccc(N3CCNCC3)c(F)c2)nn1-c1nc[nH]n1 2325754895 UUGTXTWGYVCBMD-UHFFFAOYSA-N 385.407 0.173 10 50 GCCA CN1CCN(c2ccc(CNC(=O)[C@H]3CCCN(S(C)(=O)=O)C3)cc2)CC1 65362492 HBTKFZLDXHPNIH-KRWDZBQOSA-N 394.541 0.726 10 50 GCCA COc1ccc(N2CCN([C@H]3CCCN(C(=O)CCn4cnnn4)C3)CC2)cc1 96879122 OESQDSTXFDBCNH-SFHVURJKSA-N 399.499 0.885 10 50 GCCA Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N[C@H](C)c1ccc(N2CCOCC2)cc1 4709315 REBALLNOVRPGEB-LLVKDONJSA-N 394.453 0.248 10 50 GCCA COCC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1n1ccnc1-c1ccc(N(C)C)cc1 1857735497 PZPFWNGJAPHWGF-HZPDHXFCSA-N 392.481 0.717 10 50 GCCA O=C1NC(=S)N(CCc2ccccc2)C(=O)C1=CN[C@H]1C=CS(=O)(=O)C1 2082931258 RCSRRGQMSLXJFW-ZDUSSCGKSA-N 391.474 0.257 10 50 GCCA COC(=O)C[C@@]1(C(=O)OC)N[C@H](c2cc(C)ccc2O)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 65394112 XPEPPVOXLSVDPT-DEXNDLTESA-N 390.392 0.051 10 50 GCCA O=C(Cn1nnnc1CN1CCCC1)NCc1ccc(N2CCOCC2)cc1 12306110 APCFHJBWINFKNJ-UHFFFAOYSA-N 385.472 0.422 10 50 GCCA CCOC(=O)COc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1OCC 1172751 VBIGJNBCRWVBRC-UHFFFAOYSA-N 378.406 0.942 10 50 GCCA CN1CCN(c2ccc(CNC(=O)[C@@H]3CCCN(S(C)(=O)=O)C3)cc2)CC1 65362491 HBTKFZLDXHPNIH-QGZVFWFLSA-N 394.541 0.726 10 50 GCCA [N-]=[N+]=NCCOCCOCCOCCOCCOCCOCCOCCO 57990001 BUMODEBRFGPXRM-UHFFFAOYSA-N 395.453 0.405 10 50 GCCA Oc1c(CN2CCOCC2)cc(CN2CCOCC2)cc1CN1CCOCC1 19892767 JGTWRXHFXRFYTN-UHFFFAOYSA-N 391.512 0.889 10 50 GCCA COc1ccc(N2CCN([C@@H]3CCCN(Cc4cc(=O)[nH]c(=O)[nH]4)C3)CC2)cc1 72172865 BQQPYXIZDXDHIW-GOSISDBHSA-N 399.495 0.858 10 50 GCCA Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N[C@@H](C)c1ccc(N2CCOCC2)cc1 4709314 REBALLNOVRPGEB-NSHDSACASA-N 394.453 0.248 10 50 GCCA COc1ccc(N2C(=O)C(=CN[C@@H]3C=CS(=O)(=O)C3)C(=O)NC2=S)cc1 2082945802 CXQAWUUYHIWDSL-SNVBAGLBSA-N 393.446 0.227 10 50 GCCA O=C1NC(=O)N(CCc2ccccc2)C(=O)C1=CN[C@H]1C=CS(=O)(=O)C1 2082931228 IBNUFWRZDMAMBP-ZDUSSCGKSA-N 375.406 0.092 10 50 GCCA COCCN1C[C@@H](C(=O)NCc2ccc(N3CCNCC3)c(F)c2)CC1=O 237127950 CINMNWZOGOFIHW-HNNXBMFYSA-N 378.448 0.346 10 50 GCCA CCN1C(=O)C(=CNc2ccc(S(N)(=O)=O)cc2)C(=O)N(CC)C1=S 5903711 KNSFEWGMXUKDBS-UHFFFAOYSA-N 382.467 0.625 10 50 GCCA CC(=O)N1CCN(c2ccc(CNS(=O)(=O)c3ccnn3C)cc2)CC1 170604545 FMMRGXDGTZFOIJ-UHFFFAOYSA-N 377.470 0.567 10 50 GCCA COc1ccc(CN2C(=O)NC(=O)C(=CN[C@@H]3C=CS(=O)(=O)C3)C2=O)cc1 2082943364 OZJPVROGEVQSRO-GFCCVEGCSA-N 391.405 0.058 10 50 GCCA O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)C1=CN[C@H]1C=CS(=O)(=O)C1 2082927017 RPSWWIZJOIEFGG-JTQLQIEISA-N 381.797 0.707 10 50 GCCA O=C1NC(=O)N(CCc2ccccc2)C(=O)C1=CN[C@@H]1C=CS(=O)(=O)C1 2082931227 IBNUFWRZDMAMBP-CYBMUJFWSA-N 375.406 0.092 10 50 GCCA CC(=O)N[C@]1(C)CCOC2(CCN(C(=O)Cc3ccc(N)cc3)CC2)[C@H]1O 1704334476 JEMLLCNRCVBKCH-RBUKOAKNSA-N 375.469 0.849 10 50 GCCA O=C1NC(=S)N(CCc2ccccc2)C(=O)C1=CN[C@@H]1C=CS(=O)(=O)C1 2082931257 RCSRRGQMSLXJFW-CYBMUJFWSA-N 391.474 0.257 10 50 GCCA COc1ccc(N2CCC(N3C[C@H](CS(=O)(=O)N(C)C)[C@@H](O)C3)CC2)cc1 1616077587 VALAEFYAHOZEDE-BEFAXECRSA-N 397.541 0.848 10 50 GCCA COc1ccc(N2CCN([C@H]3CCCN(Cc4cc(=O)[nH]c(=O)[nH]4)C3)CC2)cc1 72172866 BQQPYXIZDXDHIW-SFHVURJKSA-N 399.495 0.858 10 50 GCCA CS(=O)(=O)N1CCCC[C@H]1C(=O)NCc1ccc(N2CCNCC2)c(F)c1 237360982 MHRUTVYBSMABMK-KRWDZBQOSA-N 398.504 0.666 10 50 GCCA COc1ccc(N2CCN(Cn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)cc1 57547883 RDOZVTBYYFIDMF-UHFFFAOYSA-N 384.440 0.222 10 50 GCCA COc1ccc(N2CCN([C@H]3CCCN(C(=O)CNC(N)=O)C3)CC2)cc1 72158504 JRQPDHQWKQUJCM-INIZCTEOSA-N 375.473 0.477 10 50 GCCA COc1ccc(N2CCN(C(=O)Cn3cc(C)c(=O)[nH]c3=O)CC2(C)C)cc1 77322560 NPLVSOPKKJXZKM-UHFFFAOYSA-N 386.452 0.981 10 50 GCCA COc1ccc(N2CCN(Cc3nc4c([nH]3)c(=O)n(C)c(=O)n4C)CC2)cc1 56918224 WILVAFPPCXBQGR-UHFFFAOYSA-N 384.440 0.291 10 50 GCCA O=C(O)CN(CC(=O)O)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O 3861001 PWIGYBONXWGOQE-UHFFFAOYSA-N 385.328 0.844 10 50 GCCA biogenic,in-vitro CC(C)S(=O)(=O)NCc1nnc2n1CCN(Cc1ccccc1O)CC2 12028460 JOLVDARNSZKJPI-UHFFFAOYSA-N 379.486 0.870 10 50 GCCA COCCN1C(=O)/C(=C2/C(=O)N(CC(N)=O)c3ccccc32)SC1=S 4825668 XYPGKBRPACUGGG-SEYXRHQNSA-N 377.447 0.736 10 50 GCCA COc1ccc2c3c(n(NC(=O)C(N)=O)c(=O)c2c1OC)-c1ccccc1C3=O 824764648 WQJJYPYXRAQEKP-UHFFFAOYSA-N 393.355 0.786 10 50 GCCA biogenic CN(Cc1ccc(N(C)C)cc1)C(=O)CN(CCNS(C)(=O)=O)C1CC1 225844446 RYBGILLPOKJNHP-UHFFFAOYSA-N 382.530 0.725 10 50 GCCA COc1cccc([C@@H]2N[C@](CCSC)(C(=O)O)[C@@H]3C(=O)N(C)C(=O)[C@@H]23)c1O 217627863 BNTSSBNBEGQPHK-OXRQTFEDSA-N 394.449 0.853 10 50 GCCA COc1ccc(N2CCC(N3C[C@@H](O)[C@H](CS(=O)(=O)N(C)C)C3)CC2)cc1 1529139810 VALAEFYAHOZEDE-HNAYVOBHSA-N 397.541 0.848 10 50 GCCA COc1ccc(N2CCN(C(=O)CCCC(=O)N3CCNC(=O)C3)CC2)cc1 44903347 DXKODECLNRRCAD-UHFFFAOYSA-N 388.468 0.473 10 50 GCCA NS(=O)(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1 1875328247 HWUOLZLOEDYYLR-UHFFFAOYSA-N 396.450 0.988 10 50 GCCA COc1ccc(N(C)CCNC(=O)[C@H]2CCCN(S(=O)(=O)N(C)C)C2)cc1 72437379 JNEOQQVBIZKKNH-HNNXBMFYSA-N 398.529 0.766 10 50 GCCA COc1ccc(N2C(=O)C(=CN[C@H]3C=CS(=O)(=O)C3)C(=O)NC2=S)cc1 2082945801 CXQAWUUYHIWDSL-JTQLQIEISA-N 393.446 0.227 10 50 GCCA CS(=O)(=O)N1CCC[C@@H]1C(=O)NCc1ccc(N2CCNCC2)c(F)c1 237361880 WEVJGPIZQNRCDP-MRXNPFEDSA-N 384.477 0.276 10 50 GCCA CS(=O)(=O)N1CCC[C@H]1C(=O)NCc1ccc(N2CCNCC2)c(F)c1 237362738 WEVJGPIZQNRCDP-INIZCTEOSA-N 384.477 0.276 10 50 GCCA COc1ccc(N2CCN([C@@H]3CCCN(C(=O)CNC(N)=O)C3)CC2)cc1 72158503 JRQPDHQWKQUJCM-MRXNPFEDSA-N 375.473 0.477 10 50 GCCA COc1ccc(N2CCN([C@@H]3CCCN(C(=O)CCn4cnnn4)C3)CC2)cc1 96879121 OESQDSTXFDBCNH-GOSISDBHSA-N 399.499 0.885 10 50 GCCA Cc1cc(O)n2ncc(C(=O)N3CCC[C@@H](c4nn(C)cc4C(N)=O)C3)c2n1 2325826005 LKMMGGLUHBRDGF-LLVKDONJSA-N 383.412 0.596 10 50 GCCA CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](N=[N+]=[N-])[C@@H](OC(C)=O)[C@@H]1OC(=O)O 71771858 NKGUHWHPMGOFTK-LZQZFOIKSA-N 375.290 0.511 10 50 GCCA Nc1c(S(=O)(=O)O)ccc2c1C(=O)c1cccc(S(=O)(=O)O)c1C2=O 6445348 NFLRIAOPGYWCEQ-UHFFFAOYSA-N 383.359 0.538 10 50 GCCA [N-]=[N+]=NCCOCCOCCOCCOCCOCCOCCOCCN 83253919 VZKXLNRXAFTBOW-UHFFFAOYSA-N 394.469 0.372 10 50 GCCA in-vitro COc1ccc(N2CCN(C(=O)Cn3[nH]cc4c(=O)ncnc3-4)CC2)cc1F 753737821 DUZLFUJEVRNFSZ-UHFFFAOYSA-N 386.387 0.568 10 50 GCCA COCC(=O)N1CC[C@H](NC(=O)c2c(C)c3cc(F)ccc3n2C)[C@@H](O)C1 1565514054 WMHBYKWNZWINAS-HOCLYGCPSA-N 377.416 0.964 10 50 GCCA CS(=O)(=O)N1CCC[C@H](C(=O)NCc2ccc(N3CCOCC3)cc2)C1 56199309 IXUQHMBSBGQLMP-INIZCTEOSA-N 381.498 0.811 10 50 GCCA