smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CNC(=O)CC[n+]1ccsc1/N=N/c1c(-c2ccccc2)n(C)c2ccccc12 38642761 DFCHOJZFEOLFBZ-UHFFFAOYSA-O 404.519 4.746 10 30 HJCC O=C(C1=NOC2(C(=O)c3ccccc3C2=O)[C@@H]1c1ccc(Cl)cc1)c1ccccc1 8636751 VWAFQUQWCWADPQ-LJQANCHMSA-N 415.832 4.511 10 30 HJCC CC1=NN(C(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)C(=O)/C1=C\c1ccccc1 4698716 BIXJJFLJIHMJHV-ATTDUZETSA-N 403.265 4.589 10 30 HJCC O=C(c1ccccc1)c1cc(Cl)ccc1N/C=C/c1nnnn1-c1ccc(F)cc1 100227377 DEYCLCPXDDSWOL-OUKQBFOZSA-N 419.847 4.769 10 30 HJCC CCN(CCS(=O)(=O)O)c1ccc(/N=N/c2nc3ccc(C)cc3s2)cc1 5139601 IREMWFXZQYJDFG-QZQOTICOSA-N 404.517 4.734 10 30 HJCC O=C(c1ccccc1)c1ccccc1N/C=C/c1nnnn1-c1ccc(Cl)cc1 100399878 DMAHLQQLFTVHDH-CCEZHUSRSA-N 401.857 4.630 10 30 HJCC CCN(CC)c1cc(N=N)c(-c2sc([N+](=O)[O-])cc2[N+](=O)[O-])c(NC(C)=O)c1 223643884 JSVOAOBXCPEPBS-UHFFFAOYSA-N 406.424 4.699 10 30 HJCC CC(=O)[C@H](/N=N/c1ccc(Cl)cc1[N+](=O)[O-])C(=O)Nc1ccc(Cl)cc1C 111427344 WLFKZMHSYFTYSW-YWBAYFEHSA-N 409.229 4.890 10 30 HJCC CC(C)(C)c1ccc(C2=C3C(=O)NC(c4ccc(C(C)(C)C)cc4)=C3C(=O)N2)cc1 5284317 WKDXGFAVUSYQON-UHFFFAOYSA-N 400.522 4.664 10 30 HJCC O=C1c2ccccc2N[C@@H](c2cc(Cl)cc(Cl)c2O)N1Cc1cccnc1 1045542 LGLKTNUYKVRVSB-LJQANCHMSA-N 400.265 4.861 10 30 HJCC Cc1ccccc1[S@](=O)OC(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1 5161350 KDHYJULAYMXQIW-LJAQVGFWSA-N 408.567 4.956 10 30 HJCC CCN(CC[N+](C)(C)C)c1ccc(/N=N/c2sc3cc(OC)ccc3[n+]2C)cc1 38652585 JVFXAHDVYZTJIX-UHFFFAOYSA-N 413.591 4.682 10 30 HJCC CCN(CCO)c1ccc(C2=[N+](C)c3ccc(Br)c4cccc2c34)cc1 5139577 KOJJPYNZLBDNFQ-UHFFFAOYSA-N 410.335 4.546 10 30 HJCC Cc1ccc(S(=O)(=O)n2cc(C=C3C(=O)Nc4ccccc43)c3ccccc32)cc1 2265276419 OTYODMMXIHAPQX-UHFFFAOYSA-N 414.486 4.679 10 30 HJCC Cc1cc(/N=N/c2c(O)c(C(=O)O)cc3ccccc23)c(S(=O)(=O)O)cc1Cl 38322244 BZRQQRFJGITEMV-QZQOTICOSA-N 420.830 4.868 10 30 HJCC O=[N+]([O-])c1cc(S(=O)(=O)O)ccc1Nc1ccc(/N=N/c2ccc(O)cc2)cc1 96327136 NJZJAPNMEQCNHY-QZQOTICOSA-N 414.399 4.706 10 30 HJCC CCOc1ccc2c(c1)C=C/C(=C\C=C1/SC(=S)[N@@+](C)(CC)C1=O)N2CC 255986762 LYVBHXVSFJCYGH-LOJSZUBWSA-N 401.577 4.731 10 30 HJCC Cc1ccc([S@@](=O)OC(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1 5419904 PFRXVBQHUSKFSS-GDLZYMKVSA-N 408.567 4.956 10 30 HJCC CCN(CC)c1ccc(/N=N/c2ccc(S(C)(=O)=O)cc2Cl)c(NC(C)=O)c1 5316419 NOSYDKSCDZTOKC-GHVJWSGMSA-N 422.938 4.964 10 30 HJCC Cc1ccc(S(=O)(=O)C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1 5160667 NXSOUJMPYKVUMX-UHFFFAOYSA-N 408.567 4.690 10 30 HJCC O=S(=O)(O)OCCOc1ccc(/N=N/c2cc(-c3ccccc3)ccc2O)cc1 6116702 DUIKFSGXLFVAMD-QURGRASLSA-N 414.439 4.673 10 30 HJCC CC1=NN(C(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)C(=O)/C1=C\c1ccccc1 1043929 BIXJJFLJIHMJHV-YDRQLGOLSA-N 403.265 4.589 10 30 HJCC CCOc1ccc(/C=C2\N=C(c3ccccc3OC)N(c3ccc(O)cc3)C2=O)cc1 100318366 SLFYPROEESECNX-JWGURIENSA-N 414.461 4.634 10 30 HJCC CCOC(=O)c1c(/C=C2\C(=O)Nc3ccccc32)c(C)n(Cc2cccs2)c1C 1032651 MAYKBWCBOWQQLM-UNOMPAQXSA-N 406.507 4.884 10 30 HJCC CCCCN(CCO)c1ccc(/N=N/c2c(C#N)cc([N+](=O)[O-])cc2C#N)c(C)c1 111892822 CWYBIEDMCGLVEB-OCOZRVBESA-N 406.446 4.661 10 30 HJCC CC1(C)OC(=O)C(=Cc2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)C(=O)O1 1043872 HJDPGLNIRHSMHA-UHFFFAOYSA-N 400.736 4.838 10 30 HJCC Cc1ccc(N2C(=O)NC(=O)C(=Cc3c4ccccc4cc4ccccc34)C2=O)cc1 2265256431 LJFHEPPSISXOHF-UHFFFAOYSA-N 406.441 4.968 10 30 HJCC Cc1ccccc1[S@@](=O)OC(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1 5161349 KDHYJULAYMXQIW-GDLZYMKVSA-N 408.567 4.956 10 30 HJCC CCOc1ccc2c(c1)C=C/C(=C\C=C1/SC(=S)[N@+](C)(CC)C1=O)N2CC 255986761 LYVBHXVSFJCYGH-FQBIUNKLSA-N 401.577 4.731 10 30 HJCC CCN1C(=O)C(=Cc2cc([N+](=O)[O-])ccc2Sc2ccccc2)SC1=S 2265279645 MHSWPSUZIMOHCU-UHFFFAOYSA-N 402.522 4.967 10 30 HJCC O=C(O)c1cc2ccccc2c(/N=N/c2ccc(Cl)c(S(=O)(=O)O)c2)c1O 5935110 RVFIOAXBXFMIQE-FMQUCBEESA-N 406.803 4.559 10 30 HJCC CCN(CC)c1ccc(/N=N/c2sc([N+](=O)[O-])cc2[N+](=O)[O-])c(NC(C)=O)c1 31349953 KRGRZKUNEOEXJG-VHEBQXMUSA-N 406.424 4.785 10 30 HJCC CC(C)(C)C(=O)Oc1c(/N=N/c2ccccn2)cc(S(=O)(=O)O)c2ccccc12 38646528 AIOACQSIUYJNGF-GHVJWSGMSA-N 413.455 4.848 10 30 HJCC Nc1ccc(Cc2cc(Cc3ccc(N)c(Cc4ccc(N)cc4)c3)ccc2N)cc1 5161869 BCYHURLIXRJERG-UHFFFAOYSA-N 408.549 4.788 10 30 HJCC Cc1cc(C)c2c(=O)c(/C=C3/SC(=S)N(c4ccc(F)cc4)C3=O)coc2c1 1042483 MJAWBRZNMYNXRA-RQZCQDPDSA-N 411.479 4.955 10 30 HJCC CN(C)c1ccc([C@H]2SCCN2S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1 38806799 DVAREVBJVJQJQK-HSZRJFAPSA-N 424.591 4.856 10 30 HJCC CN(C)c1ccc([C@@H]2SCCN2S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1 38806800 DVAREVBJVJQJQK-QHCPKHFHSA-N 424.591 4.856 10 30 HJCC COc1ccc(/C=C2/SC(=S)N(CCc3ccc(Cl)cc3)C2=O)c(OC)c1 13467571 PNUQYJMKVCETDJ-WOJGMQOQSA-N 419.955 4.801 10 30 HJCC Cc1ccc2nc(-c3ccc(NS(=O)(=O)c4cccc5nonc45)cc3)sc2c1 1040200 WTIOYCHYHAULIS-UHFFFAOYSA-N 422.491 4.609 10 30 HJCC CCN(CC)c1ccc(/N=N/[C@H](C(C)=O)C(=O)NCc2ccccc2)cc1Cl 103832856 DMOJCVGCXIKKJL-NZXNHFJFSA-N 400.910 4.544 10 30 HJCC Cc1ccc(C)n1-c1ncccc1Oc1cnn(Cc2ccccc2)c(=O)c1Cl 1034754 ONLGMADOISABRL-UHFFFAOYSA-N 406.873 4.540 10 30 HJCC NS(=O)(=O)c1ccc(O)c(/N=N/c2ccc3c(Cl)ccc(Cl)c3c2O)c1 111400343 YUFGHCYMOGJWDF-QZQOTICOSA-N 412.254 4.621 10 30 HJCC Cc1cc(Br)c(NC(=S)NNc2ccccc2)c(Br)c1 1040880 HEIIXYDODGHNBQ-UHFFFAOYSA-N 415.154 4.834 10 30 HJCC CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2C(=O)O)cc1 5140559 BQGGOSXJLSPVRH-UHFFFAOYSA-N 417.553 4.763 10 30 HJCC O=C(NC(=S)Nc1[nH]nc(C2CC2)c1/N=N/c1ccc(F)cc1)c1ccccc1 4344612 ZFVRZBFNIQZBQY-SHHOIMCASA-N 408.462 4.968 10 30 HJCC O=C1c2ccccc2N[C@H](c2cc(Cl)cc(Cl)c2O)N1Cc1cccnc1 1045541 LGLKTNUYKVRVSB-IBGZPJMESA-N 400.265 4.861 10 30 HJCC CCN(CC)c1ccc(/N=N/c2sc3cc(C)ccc3[n+]2CCC(N)=O)cc1C 38611153 BXFFDMXNHFOEJO-UHFFFAOYSA-O 410.567 4.943 10 30 HJCC O=[N+]([O-])c1ccc(Nc2ccc(/N=N/c3ccc(O)cc3)cc2)c(S(=O)(=O)O)c1 38171515 KGOKCFPTPCYMJF-QZQOTICOSA-N 414.399 4.706 10 30 HJCC O=C1c2ccccc2C(=O)c2c1ccc1c(O)c3cc(Br)ccc3nc21 5117476 PSDLWHWJRYDFNZ-UHFFFAOYSA-N 404.219 4.632 10 30 HJCC CCN(CC)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(NC(C)=O)c1 606508191 WCUXAQAVBINHFZ-UHFFFAOYSA-N 400.395 4.723 10 30 HJCC Cc1ccc(/N=N/c2c(C)nn(S(=O)(=O)c3ccc(F)cc3)c2C)c([N+](=O)[O-])c1 8616800 KISGJPCLOJYGLE-QZQOTICOSA-N 417.422 4.508 10 30 HJCC CNc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc2c1 26841156 CSRQEOZYFKMLKK-UHFFFAOYSA-N 422.510 4.553 10 30 HJCC O=C(C1=NOC2(C(=O)c3ccccc3C2=O)[C@H]1c1ccc(Cl)cc1)c1ccccc1 1034284 VWAFQUQWCWADPQ-IBGZPJMESA-N 415.832 4.511 10 30 HJCC CCN(CC)c1ccc(/N=N/[C@@H](C(C)=O)C(=O)NCc2ccccc2)cc1Cl 103832850 DMOJCVGCXIKKJL-VQERKYHCSA-N 400.910 4.544 10 30 HJCC CC(=O)[C@@H](/N=N/c1ccc(Cl)cc1[N+](=O)[O-])C(=O)Nc1ccc(Cl)cc1C 111427339 WLFKZMHSYFTYSW-VNRULFPQSA-N 409.229 4.890 10 30 HJCC Cc1ccc([S@](=O)OC(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1 5419906 PFRXVBQHUSKFSS-LJAQVGFWSA-N 408.567 4.956 10 30 HJCC