smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCN(CC)c1ccc(C(=C2C=CC(CCN)(CCN)C=C2)c2ccccc2)cc1 200250935 INPASKMGUGYKSV-UHFFFAOYSA-N 401.598 5.145 10 30 HKCC CN(C)c1ccc(C(c2ccc(OC(F)(F)F)cc2)c2ccc(N(C)C)cc2)cc1 4347710 LKGJHTUTBWSKKB-UHFFFAOYSA-N 414.471 5.897 10 30 HKCC O=S(=O)(O)c1ccc2c(/N=N/c3ccc(Nc4ccccc4)cc3)c(O)ccc2c1 38171513 OPZDSRPWJAHJTR-OCOZRVBESA-N 419.462 5.951 10 30 HKCC CCN1C(=O)C(=Cc2cc([N+](=O)[O-])ccc2SC2CCCCC2)SC1=S 2265259431 RQDVHHXRQXMOFG-UHFFFAOYSA-N 408.570 5.241 10 30 HKCC O=[P@](O)(Oc1ccc(/N=N/c2ccccc2)cc1)Oc1ccc2ccccc2c1 25782545 WKWKKPXBWVYKAG-WCWDXBQESA-N 404.362 6.813 10 30 HKCC CC(C)=CCc1cc([C@H]2CC(=O)c3c(O)cc(O)cc3O2)c(CC=C(C)C)c(O)c1O 2008843 BVHLNRAYBCPKOY-OAQYLSRUSA-N 424.493 5.233 10 30 HKCC biogenic FC(F)(F)c1cccc(N=Nc2cnc(-c3ccccc3)nc2-c2ccccc2)c1 254668621 FYDUKYJDDCLORQ-UHFFFAOYSA-N 404.395 7.245 10 30 HKCC CC[C@]1(c2ccccc2)O[C@@H](c2cc(Cl)cc(Cl)c2O)Nc2ccccc21 4307444 CLKFZFXABRSTRU-FCHUYYIVSA-N 400.305 6.494 10 30 HKCC CC[C@@]1(c2ccccc2)O[C@H](c2cc(Cl)cc(Cl)c2O)Nc2ccccc21 4307446 CLKFZFXABRSTRU-YADHBBJMSA-N 400.305 6.494 10 30 HKCC CN(C)c1ccc([C@]2(N(c3ccccc3)c3ccccc3)OC(=O)c3ccccc32)cc1 5140616 CJHMJVWTJNXUPY-NDEPHWFRSA-N 420.512 5.962 10 30 HKCC CCCN1/C(=C\C(=C\c2sc3ccccc3[n+]2CCC)CC)Sc2ccccc21 2512172 MYWQGWLOFTWFHD-UHFFFAOYSA-N 421.655 7.256 10 30 HKCC Cc1ccc(C(N)=O)cc1/N=N/c1c(O)c(C(=O)Nc2ccccc2)cc2ccccc12 104853347 YOGMQHMXNSEDLV-ZQHSETAFSA-N 424.460 5.620 10 30 HKCC CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2c(F)c(F)c(F)c(F)c2F)cc1 140072103 LYUQOOOLHNKCCZ-UHFFFAOYSA-N 420.425 5.694 10 30 HKCC CCCCOCCN(CC)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2Cl)cc1 33610750 AYIHOZYLPZMNPR-GHVJWSGMSA-N 404.898 6.307 10 30 HKCC CN(C)c1ccc([C@@]2(N(c3ccccc3)c3ccccc3)OC(=O)c3ccccc32)cc1 5140603 CJHMJVWTJNXUPY-MUUNZHRXSA-N 420.512 5.962 10 30 HKCC CC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)c(CC=C(C)C)c(O)c1O 689691 BVHLNRAYBCPKOY-NRFANRHFSA-N 424.493 5.233 10 30 HKCC biogenic,in-vivo COc1ccc2c(c1)C(C)(C)C(/C=C\C=C1/N(C)c3ccc(OC)cc3C1(C)C)=[N+]2C 38611019 YNCRONKIDMZRFN-UHFFFAOYSA-N 417.573 5.578 10 30 HKCC O=C1/C(=C\c2cccc3ccccc23)SC(=S)N1CCc1ccc(Cl)cc1 4371458 VTCBTYPPTMKZGA-XSFVSMFZSA-N 409.963 5.937 10 30 HKCC COc1ccc2c(c1)C(C)(C)C(/C=C/c1c(-c3ccccc3)n(C)c3ccccc13)=[N+]2C 5138538 AUJSGRUXYJANJL-UHFFFAOYSA-N 421.564 6.573 10 30 HKCC CCN1C(=O)/C(=C2\C=C(/C=C3\Sc4ccccc4N3CC)CCC2)SC1=S 39440178 GNSUAPGTNIFLTB-GCRHKQRVSA-N 414.621 5.705 10 30 HKCC CCN(CCS(=O)(=O)O)c1ccc(/N=N/c2nc3ccc(C)cc3s2)c(C)c1 5139600 HDDZYEMJMDEXKS-QURGRASLSA-N 418.544 5.043 10 30 HKCC CC(C)(C)C1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=Cc1ccc(Cl)cc1Cl 2265279743 ILNMCFQRUVBVFC-UHFFFAOYSA-N 418.280 5.734 10 30 HKCC CCN(CC[n+]1ccccc1)c1ccc(/N=N/c2nc(-c3ccccc3)ns2)cc1 5139617 QQIZWRLOAAWTJH-OCEACIFDSA-N 415.546 5.435 10 30 HKCC COc1cc(/N=N/c2ccc(OCCO)cc2)c(C)cc1/N=N/c1ccc(O)cc1 5765117 CSYOIBKALOSKGZ-OGGGYYITSA-N 406.442 5.911 10 30 HKCC CCN(CC[N+](C)(C)C)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2Cl)c(C)c1 38642663 VWSPYAMBHKLOGR-GHVJWSGMSA-N 404.922 5.505 10 30 HKCC CCOc1ccc(/N=N/c2ccc(/N=N/c3ccccc3)cc2)c(S(=O)(=O)O)c1 111893620 WABCRLDBWCNFFW-RLPYSRNMSA-N 410.455 6.163 10 30 HKCC CCCC[C@H](CC)CNc1ccc(NCCCOC)c2c1C(=O)c1ccccc1C2=O 38646078 HNLGXHVPWQHLBZ-SFHVURJKSA-N 422.569 5.539 10 30 HKCC Cc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)c(N)c(/N=N/c2ccccc2)c1N 111894632 UBXJWEARJLLQGI-BQASJOSNSA-N 410.459 5.237 10 30 HKCC FC(F)(F)c1cc(Nc2nnc(/N=N/c3ccccc3)s2)cc(C(F)(F)F)c1 8648185 ZQOIKTKKWDRVPX-SHHOIMCASA-N 417.338 6.735 10 30 HKCC Nc1ccc(/N=N/c2ccc(Nc3ccccc3)c(S(=O)(=O)O)c2)c2ccccc12 111878033 BXYJHQULICQBSS-OCEACIFDSA-N 418.478 5.828 10 30 HKCC C[C@](CCCCCN=[N+]=[N-])(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 201346822 KXSOLTXAQPSGPN-HSZRJFAPSA-N 422.485 5.239 10 30 HKCC Nc1ccc(OCCCCCCCCCCCCCCOc2ccc(N)cc2)cc1 199945427 UWOMYSJOJOWJJE-UHFFFAOYSA-N 412.618 6.990 10 30 HKCC COC(=O)CCN1CCCc2cc(/N=N/c3ccc(Br)cc3)ccc21 4344347 GXCRESHOSPPEFS-QURGRASLSA-N 402.292 5.180 10 30 HKCC Cc1ccc(NC(=O)c2cc(-c3ccc(Cl)cc3)n(-c3ccccc3)c2C)cc1 4364892 QYVCLUTYNRVSJL-UHFFFAOYSA-N 400.909 6.667 10 30 HKCC Cc1c(C(=O)Nc2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)n1-c1ccccc1 12369433 FNXNATSXPDSMGX-UHFFFAOYSA-N 421.327 7.012 10 30 HKCC CCN(CC)c1ccc(C=CC=Cc2cc[n+](CCC[N+](CC)(CC)CC)cc2)cc1 4262509 ZPXFHEQVWBVXDM-UHFFFAOYSA-N 421.673 5.814 10 30 HKCC Oc1ccc2oc(Br)c(-c3ccccc3)c2c1CNCc1ccccc1 5933509 YGSQRCUTRBEXNJ-UHFFFAOYSA-N 408.295 5.858 10 30 HKCC Cc1c(C#N)c(O)[nH]c(=O)c1/N=N/c1ccc(C(=O)c2ccc(C(C)C)cc2)cc1 111484703 RWKZJPHHITZEIU-CYYJNZCTSA-N 400.438 5.030 10 30 HKCC O=C1c2ccccc2C(=O)c2c(NC3CCCCC3)ccc(NC3CCCCC3)c21 4342755 ZTADCQTUHRWJCM-UHFFFAOYSA-N 402.538 5.951 10 30 HKCC O=C1/C(=C\c2ccc(Cl)c(Cl)c2)SC(=S)N1c1ccc(F)c(F)c1 4377003 WDGJWSTYQRZGBB-MKMNVTDBSA-N 402.274 5.677 10 30 HKCC O=C(Nc1ccc(Cl)cc1)Nc1ccccc1Sc1ncc([N+](=O)[O-])s1 4394832 YBDWXTQHXYSWMH-UHFFFAOYSA-N 406.876 5.500 10 30 HKCC FC(F)(F)c1cccc(N=Nc2cnc(-c3cccnc3)nc2-c2ccccc2)c1 254441453 PJCNMLUUVRNFNJ-UHFFFAOYSA-N 405.383 6.640 10 30 HKCC CCCCNc1ccc(NC[C@H](CC)CCCC)c2c1C(=O)c1ccccc1C2=O 38642864 QXAKJXZXSHFUGJ-GOSISDBHSA-N 406.570 6.302 10 30 HKCC CCCCCc1ccc(Oc2cc(O)c3c(c2N)C(=O)c2ccccc2C3=O)cc1 5138914 FMJLZDIPOPILLS-UHFFFAOYSA-N 401.462 5.275 10 30 HKCC CC1=CS/C(=C\C=C/c2scc(C)[n+]2Cc2ccccc2)N1Cc1ccccc1 195816222 SCKCTEAJQWUABB-UHFFFAOYSA-N 417.623 6.357 10 30 HKCC CCN1C(=O)C(=Cc2cc([N+](=O)[O-])ccc2Sc2ccc(C)cc2)SC1=S 2265279626 JJQINDHIGSHZTD-UHFFFAOYSA-N 416.549 5.276 10 30 HKCC Cc1cccc(/N=N/c2ccc(/N=N/c3c(NC(C)C)ccc4ccccc34)cc2C)c1 33606040 UREQBJPSEDPPCT-JWTBXLROSA-N 421.548 9.108 10 30 HKCC O=C(O)c1cc2ccccc2c(/N=N/c2cccc3c(S(=O)(=O)O)cccc23)c1O 111894978 XFMCUDMGMMYKCO-GHVJWSGMSA-N 422.418 5.059 10 30 HKCC CCCC[C@@H](CC)CNc1ccc(NCCCOC)c2c1C(=O)c1ccccc1C2=O 38646075 HNLGXHVPWQHLBZ-GOSISDBHSA-N 422.569 5.539 10 30 HKCC CCN(CC)c1ccc(/N=N/c2cc(Cl)c(S(=O)(=O)O)cc2Cl)c(C)c1 5139387 IYXNKPQTBLXSBW-QZQOTICOSA-N 416.330 5.810 10 30 HKCC CC(C)(C)c1ccc(NC(=O)CSc2nc3cc(Cl)c(Cl)cc3[nH]2)cc1 1034194 FEDAYTGLTQZJBQ-UHFFFAOYSA-N 408.354 5.898 10 30 HKCC O=C(NC(=S)Nc1[nH]nc(C2CC2)c1/N=N/c1ccc(Cl)cc1)c1ccccc1 8637234 KUESUOPWCRERSQ-SHHOIMCASA-N 424.917 5.483 10 30 HKCC CCCCNc1ccc(NC[C@@H](CC)CCCC)c2c1C(=O)c1ccccc1C2=O 38642867 QXAKJXZXSHFUGJ-SFHVURJKSA-N 406.570 6.302 10 30 HKCC C[C@H]1Cc2ccccc2N1/C=C/C1=[N+](C)c2ccc(OCc3ccccc3)cc2C1(C)C 38613258 XCZGMAKBXDDCNM-NRFANRHFSA-N 423.580 6.237 10 30 HKCC Nc1ccc(/N=N/c2ccc(/N=N/c3ccc(C(F)(F)F)cc3)cc2)c2ccccc12 221874289 PSCMBFZUSLSQIF-DUJDKOHPSA-N 419.410 8.272 10 30 HKCC Cc1cc(/N=N/c2ccc(O)cc2)ccc1/N=N/c1ccc(S(=O)(=O)N(C)C)cc1 38171667 XCNHNPFUBLPDED-BQASJOSNSA-N 423.498 5.782 10 30 HKCC O=S(=O)(Nc1nc(-c2ccc(Cl)cc2Cl)cs1)c1ccc(Cl)cc1 1043393 ZFBORWSTNVVXDD-UHFFFAOYSA-N 419.742 5.571 10 30 HKCC CC(C)(C)c1ccc(Sc2cc(O)c3c(c2N)C(=O)c2ccccc2C3=O)cc1 5314330 FFARFOCDTANISC-UHFFFAOYSA-N 403.503 5.199 10 30 HKCC Cc1cccc(Nc2cccc3c2C(=O)c2cccc(Nc4cccc(C)c4)c2C3=O)c1 5420060 CKBFYMOTEJMJTP-UHFFFAOYSA-N 418.496 6.566 10 30 HKCC Cc1onc(-c2ccccc2Cl)c1C(=O)N(Cc1ccc(N(C)C)cc1)C(C)C 1032988 GBYANSMPBVXPSJ-UHFFFAOYSA-N 411.933 5.420 10 30 HKCC Nc1ccc(Oc2ccc3c(-c4ccccc4C(=O)O)c4ccc(=O)cc-4oc3c2)cc1 22309208 GIERQYKZWFLVGR-UHFFFAOYSA-N 423.424 5.638 10 30 HKCC COc1ccc(NC(=O)c2cc3ccccc3c(/N=N/c3ccc(C)cc3)c2O)cc1 111394267 UWMSGQGNEWJUMM-BYYHNAKLSA-N 411.461 6.530 10 30 HKCC O=C1c2ccccc2C(=O)c2c(O)c(Nc3ccccc3)cc(Nc3ccccc3)c21 5421734 PEMIJWTVSXCRRB-UHFFFAOYSA-N 406.441 5.655 10 30 HKCC O=C1c2c(O)ccc(Nc3ccccc3)c2C(=O)c2c(O)ccc(Nc3ccccc3)c21 31374510 RLIBFQOMSWBRGU-UHFFFAOYSA-N 422.440 5.360 10 30 HKCC CC(C)(C)c1cc(CN=NC(=O)CN2Cc3ccccc3C2=O)cc(C(C)(C)C)c1O 254741434 RPKRZEJWMNASBO-UHFFFAOYSA-N 421.541 5.122 10 30 HKCC Cc1ccccc1NC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccccc2)c1C 4364895 KHKVFZLYXWMLNU-UHFFFAOYSA-N 400.909 6.667 10 30 HKCC Cc1cc(NCCC(C)C)c(C)cc1/N=N/c1nc2c(C(F)(F)F)cccc2s1 98090933 NDVNFHQNJABGSZ-BYYHNAKLSA-N 420.504 7.805 10 30 HKCC CC[C@@]1(c2ccccc2)O[C@@H](c2cc(Cl)cc(Cl)c2O)Nc2ccccc21 4307443 CLKFZFXABRSTRU-VXKWHMMOSA-N 400.305 6.494 10 30 HKCC CCN(CCOc1ccccc1)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2Cl)cc1 111480293 FPZLDEMJTIKTJQ-OCOZRVBESA-N 424.888 6.569 10 30 HKCC COc1cccc(NC(=O)c2cc(-c3ccc(Cl)cc3)n(-c3ccccc3)c2C)c1 1046826 DFTXRECGPVAQIW-UHFFFAOYSA-N 416.908 6.367 10 30 HKCC CCN(CC)c1ccc(/N=N/c2cc(Cl)c([N+](=O)[O-])cc2Cl)c(NC(C)=O)c1 33606251 SYYKXSDKWNMILD-GHVJWSGMSA-N 424.288 6.122 10 30 HKCC Cc1ccc(Nc2ccc3c4c2C(=O)c2ccccc2-c4c2cc(C)ccc2[n+]3C)cc1 5160657 UHZZZEDFZQOFOA-UHFFFAOYSA-O 415.516 6.389 10 30 HKCC C[C@@H]1Cc2ccccc2N1/C=C/C1=[N+](C)c2ccc(OCc3ccccc3)cc2C1(C)C 38613255 XCZGMAKBXDDCNM-OAQYLSRUSA-N 423.580 6.237 10 30 HKCC O=[P@@](O)(Oc1ccc(/N=N/c2ccccc2)cc1)Oc1cccc2ccccc12 25782647 WZMMGQCUKZYOCL-WCWDXBQESA-N 404.362 6.813 10 30 HKCC O=C(c1ccccc1)c1cc(Cl)ccc1NC(=S)Nc1cccc(Cl)c1 2160788 QNFMPFPZLAHXGG-UHFFFAOYSA-N 401.318 6.033 10 30 HKCC CC[C@]1(c2ccccc2)O[C@H](c2cc(Cl)cc(Cl)c2O)Nc2ccccc21 4307447 CLKFZFXABRSTRU-FGZHOGPDSA-N 400.305 6.494 10 30 HKCC O=C1c2c(O)ccc(Nc3ccccc3)c2C(=O)c2c(Nc3ccccc3)ccc(O)c21 31476946 NILBWBQAUNENGK-UHFFFAOYSA-N 422.440 5.360 10 30 HKCC O=C(CSc1nc2cc(Cl)c(Cl)cc2[nH]1)Nc1cccc(C(F)(F)F)c1 1034195 TVBPHWCTOQOIFS-UHFFFAOYSA-N 420.243 5.619 10 30 HKCC CCN(CC)c1ccc(C2=[N+](CC)c3ccc(Br)c4cccc2c34)cc1 5140201 AKRCUCCYSWQNRB-UHFFFAOYSA-N 408.363 5.963 10 30 HKCC CCOC(=O)c1cc(C)n(-c2ccc(-n3nc(C(C)(C)C)cc3C(C)(C)C)cc2)c1C 4364636 NYWBMOFOSPZVAQ-UHFFFAOYSA-N 421.585 6.052 10 30 HKCC O=C(NC(=S)Nc1[nH]nc(C2CC2)c1/N=N/c1ccccc1Cl)c1ccccc1 8637158 IKDYZUALXFTMHA-SHHOIMCASA-N 424.917 5.483 10 30 HKCC Cc1ccc(C)n1-c1ccc(-c2nnc(S)n2-c2ccc(C(F)(F)F)cc2)cc1 1043405 IAACDKYCCDLNME-UHFFFAOYSA-N 414.456 5.649 10 30 HKCC FC(F)(F)c1cccc(N=Nc2cnc(-c3ccncc3)nc2-c2ccccc2)c1 254789958 FHIPJHPBSKOXJH-UHFFFAOYSA-N 405.383 6.640 10 30 HKCC CCCN(CCC)c1ccc(/N=N/c2nnc(SCC)s2)c(NC(C)=O)c1 111417148 RYUOZOUELVJZGD-QZQOTICOSA-N 406.581 5.650 10 30 HKCC Cc1ccc(N2C(=O)/C(=C\c3coc4cc(C)cc(C)c4c3=O)SC2=S)c(C)c1 8648821 MNYSAROFFWOLAZ-VXLYETTFSA-N 421.543 5.432 10 30 HKCC CCN(CC[n+]1ccccc1)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2Cl)cc1 5139616 HXCGCDGDOIUVCC-WCWDXBQESA-N 410.885 5.478 10 30 HKCC Cc1nn(-c2ccccc2)c2nc3c(c(-c4ccc(O)cc4)c12)C(=O)c1ccccc1-3 44138472 GJHUVZHVGZXFFA-UHFFFAOYSA-N 403.441 5.313 10 30 HKCC Cc1nn(-c2ccccc2)c2nc3c(c(-c4ccc(Cl)cc4)c12)C(=O)c1ccccc1-3 44137965 JMHITUQKRXDPQS-UHFFFAOYSA-N 421.887 6.261 10 30 HKCC CC(=O)Nc1ccc(Nc2ccc(/N=N/c3ccc([N+](=O)[O-])cc3)cc2[N+](=O)[O-])cc1 38611268 VWDGUPKIGZINGO-WCWDXBQESA-N 420.385 5.620 10 30 HKCC O=[N+]([O-])c1cc(Cl)c(/N=N/c2ccc(NCCO)c3ccccc23)c([N+](=O)[O-])c1 31302749 DQMYXIPCBKSDCB-QURGRASLSA-N 415.793 5.129 10 30 HKCC in-vitro Cc1cc(SCCC(=O)c2sc3ccc(Cl)cc3c2C)c(C)cc1Cl 2148326 LABSZLFEMJHJRK-UHFFFAOYSA-N 409.403 7.498 10 30 HKCC