smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=C1N[C@H](COS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C[C@H]1CCCCl 88365540 GFNCXDHRLIPZPJ-MNOVXSKESA-N 376.818 1.824 50 30 GDGC COc1ccc(S(=O)(=O)NNC(=O)c2cc(C)n(C(C)(C)C)n2)cc1OC 1028359 ZOVXSVFCEIKYPH-UHFFFAOYSA-N 396.469 1.587 50 30 GDGC O=C(N/N=C/c1ccc([N+](=O)[O-])s1)c1nc(-c2ccc([N+](=O)[O-])o2)no1 3129580 ORINJNMENWKYSK-WLRTZDKTSA-N 378.282 1.971 50 30 GDGC N=C(Cn1cncn1)NNC(=O)CC=NOCc1ccc(Cl)cc1Cl 254835093 TUGJBHAKYLNYQZ-UHFFFAOYSA-N 384.227 1.776 50 30 GDGC COc1ccc(SCCC(=O)NNS(=O)(=O)c2cn(C)c(C)n2)cc1 4302798 LJUOHSVDUKZMBC-UHFFFAOYSA-N 384.483 1.229 50 30 GDGC COc1ccc2c(CCNC(=O)CCSS(C)(=O)=O)cc(=O)oc2c1 2379152 UHEOKCLCGRJYIH-UHFFFAOYSA-N 385.463 1.543 50 30 GDGC COc1cc(C(=O)NNC(=O)c2cc([N+](=O)[O-])ccc2N)cc(OC)c1OC 8628162 UDQDLHFCGODWFD-UHFFFAOYSA-N 390.352 1.278 50 30 GDGC CCN1C(=O)C(C#N)=C(C)/C(=C/C/C=C2\C(=O)N(CC)C(=O)C(C#N)=C2C)C1=O 299803559 YGNGFJGZKBFIOT-SFGFDRCGSA-N 392.415 1.687 50 30 GDGC O=C(CS(=O)(=O)c1ccc(C(F)(F)F)cn1)NNC(=O)c1ccccc1 6500230 QHFBIPMARCMUCP-UHFFFAOYSA-N 387.339 1.335 50 30 GDGC CC1(C)C(CSS(C)(=O)=O)=C(CSS(C)(=O)=O)C(C)(C)N1[O] 100135221 DOHSEZLMLUMFEE-UHFFFAOYSA-N 388.578 1.887 50 30 GDGC COc1ccc(C(=O)NNS(=O)(=O)c2cn(C)cn2)cc1OC1CCCC1 4334706 ZSLBXSSHTODHDD-UHFFFAOYSA-N 394.453 1.373 50 30 GDGC CCOC(=O)C1CCN(c2ccc(C=NNC(=O)c3cccn3C)cn2)CC1 254762114 CQUUNVTXSDUOQU-UHFFFAOYSA-N 383.452 1.964 50 30 GDGC CCN(CC)CC(=O)NNC(=O)C(=O)c1ccccc1NC(=O)c1ccccc1 33886596 MTVMGBOAZLMKNU-UHFFFAOYSA-N 396.447 1.611 50 30 GDGC O=C(Cn1nnc(N2CCCC2)n1)NNC(=O)c1ccc(Cl)cc1Cl 1044483 GSRMAEUMORSJSX-UHFFFAOYSA-N 384.227 1.041 50 30 GDGC CCC/C=C/C(=O)O[C@@H]1C(C)(C)C[C@@H]2[C@]1(O)C=C(C=O)[C@]13C[C@]21C(=O)O[C@@H]3O 85943408 FGNPPWFDUWSHQL-XNTDDUALSA-N 390.432 1.422 50 30 GDGC CSS(=O)(=O)CCNS(=O)(=O)c1cccc2c(N(C)C)cccc12 16124815 JERXQUHPXSXTAA-UHFFFAOYSA-N 388.536 1.877 50 30 GDGC COCCOCCOCCO[Si](C)(C)OCCOCCOCCOC 196823440 ALODGFKBCVQWER-UHFFFAOYSA-N 384.542 1.081 50 30 GDGC CC1(C)O[C@@H]2C(I)=C[C@H](O)[C@@H](Br)[C@@H]2O1 2265352057 OPWQVCKNOCYTSD-OSMVPFSASA-N 375.000 1.963 50 30 GDGC CO[C@@H]1C[C@@H](NC(C)=O)[C@H](OC(=O)c2ccccc2)[C@@H](CBr)O1 36095955 JZLAUALBZXMLIS-KBXIAJHMSA-N 386.242 1.873 50 30 GDGC C[Si](OC(=O)C(F)(F)F)(OC(=O)C(F)(F)F)OC(=O)C(F)(F)F 195762732 MNUAXOMKLTTWDO-UHFFFAOYSA-N 382.163 1.872 50 30 GDGC COC(=O)c1cnc(NNC(=O)c2ccc([N+](=O)[O-])cc2)nc1C(F)(F)F 1026573 ZUUUZWGYYRYECY-UHFFFAOYSA-N 385.258 1.947 50 30 GDGC O=C1COCCN1c1ccc(N(C[C@@H](O)CCl)C[C@@H](O)CCl)cc1 2265385396 RKOASLBCYJZDDI-GJZGRUSLSA-N 377.268 1.056 50 30 GDGC CN(C)C(CC=NOCC(=O)N1CCN(c2ccccc2)CC1)=C(C#N)C#N 254403444 BRARNWHHFBUGMZ-UHFFFAOYSA-N 380.452 1.591 50 30 GDGC O[C@H](CCl)COC[C@@H](O)COC[C@@H](Br)CBr 111899920 CMAHSPOWIVRMTO-YIZRAAEISA-N 384.492 1.139 50 30 GDGC CN(C)C=NNC(=O)CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 254381502 NXMSZMJDPFXHIY-UHFFFAOYSA-N 392.813 1.497 50 30 GDGC O[C@H](CCl)COC[C@@H](O)COC[C@H](Br)CBr 111899916 CMAHSPOWIVRMTO-HLTSFMKQSA-N 384.492 1.139 50 30 GDGC C=CCNC(=S)NNC(=O)c1ccc(S(=O)(=O)N(CCC)CCC)cc1 4322296 HJAAJQXNDCWSMQ-UHFFFAOYSA-N 398.554 1.792 50 30 GDGC CC1(C)O[C@@H]2C(I)=C[C@H](O)[C@H](Br)[C@@H]2O1 2265352056 OPWQVCKNOCYTSD-HSNKUXOKSA-N 375.000 1.963 50 30 GDGC CO[C@@H]1C[C@@H](NC(C)=O)[C@H](OC(=O)c2ccccc2)[C@H](CBr)O1 982126 JZLAUALBZXMLIS-QPSCCSFWSA-N 386.242 1.873 50 30 GDGC COc1ccc(S(=O)(=O)NNC(=O)c2ccc(N(C)C)cc2)cc1OC 1025153 CCDJECLCQCDOKK-UHFFFAOYSA-N 379.438 1.393 50 30 GDGC COC(=O)c1sccc1S(=O)(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1 12340384 QWCHOAJRLGSFRQ-UHFFFAOYSA-N 385.379 1.066 50 30 GDGC COCCCN/C(SCc1cc(C(C)=O)ccc1OC)=C(\C#N)C(N)=O 4301566 VGCPXGHLFZGXNT-SDXDJHTJSA-N 377.466 1.978 50 30 GDGC CC1(C)[C@@H](CSS(C)(=O)=O)[C@H](CSS(C)(=O)=O)C(C)(C)N1[O] 103537600 NFNDYHGFJWDPFI-UWVGGRQHSA-N 390.594 1.823 50 30 GDGC in-vitro CNC(=S)NNC(=O)CN1C(=O)CSc2ccc(C(F)(F)F)cc21 1039770 HSDRTBCQIKXFCH-UHFFFAOYSA-N 378.401 1.269 50 30 GDGC Cn1c(SCC(=O)NNC(=S)Nc2ccccc2)nnc1-c1ccncc1 13658298 JBLMFKKPWLHTCD-UHFFFAOYSA-N 399.505 1.987 50 30 GDGC O[C@H](CCl)COC[C@H](O)COC[C@@H](Br)CBr 111899918 CMAHSPOWIVRMTO-DJLDLDEBSA-N 384.492 1.139 50 30 GDGC CC(C)(C)OC(=O)n1c(B(O)O)cc2cc(CCCC3OCCO3)ccc21 201298389 DMFMWPGLVDKTPT-UHFFFAOYSA-N 375.230 1.800 50 30 GDGC CC(C)n1cc(-c2nc(C(=O)NN)cs2)c(=O)n(Cc2ccccc2)c1=O 1039340 VRLRIXUBUDKTHA-UHFFFAOYSA-N 385.449 1.366 50 30 GDGC O=C(Cn1nnc(N2CCCC2)n1)NNC(=S)Nc1ccc(F)c(Cl)c1 1044487 IDBSMILHMVOHRY-UHFFFAOYSA-N 398.855 1.084 50 30 GDGC O=C1COCCN1c1ccc(N(C[C@H](O)CCl)C[C@@H](O)CCl)cc1 2265385395 RKOASLBCYJZDDI-GASCZTMLSA-N 377.268 1.056 50 30 GDGC O=C1COCCN1c1ccc(N(C[C@H](O)CCl)C[C@H](O)CCl)cc1 2265385397 RKOASLBCYJZDDI-HUUCEWRRSA-N 377.268 1.056 50 30 GDGC CC(=O)OC[C@H]1O[C@H](Br)[C@H](N=[N+]=[N-])[C@@H](CC(=O)O)[C@H]1OC(C)=O 238790086 MDNSKVQGQWEUEA-WOTQDWCVSA-N 394.178 1.371 50 30 GDGC COc1cc(C(=O)NNC(=S)N[C@H]2C[C@H]3C=C[C@H]2C3)cc(OC)c1OC 100242781 APMLBYQCWNRGHI-GVXVVHGQSA-N 377.466 1.786 50 30 GDGC O=C(Cn1nnc(-c2cccc([N+](=O)[O-])c2)n1)NNC(=O)Nc1ccccc1 3138347 KBIMYTFXOMYOQY-UHFFFAOYSA-N 382.340 1.101 50 30 GDGC CC(C)(C)OC(=O)n1c(B(O)O)cc2cc(OCCN3CCCCC3)ccc21 201301091 VNMLTLGNTFIWHU-UHFFFAOYSA-N 388.273 1.969 50 30 GDGC COc1cc(C(=O)NNC(=S)N[C@@H]2C[C@H]3C=C[C@H]2C3)cc(OC)c1OC 100242779 APMLBYQCWNRGHI-GMXVVIOVSA-N 377.466 1.786 50 30 GDGC CC1(C)O[C@@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H]2O1 195845953 RUTBPSQCGJYSTC-NMFUWQPSSA-N 398.532 1.976 50 30 GDGC CC[Si](CCCNC(=O)NCCC[Si](OC)(OC)OC)(OC)OC 263589425 JZWICCHOWJCSKA-UHFFFAOYSA-N 382.606 1.699 50 30 GDGC O[C@H](CCl)COC[C@H](O)COC[C@H](Br)CBr 111899915 CMAHSPOWIVRMTO-IWSPIJDZSA-N 384.492 1.139 50 30 GDGC