smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)[C@]1(C)C[C@@H](N2CCOCC2)CCN1c1ncc(S(=O)(=O)F)cc1C ZINC001164698144 719879804 /nfs/dbraw/zinc/87/98/04/719879804.db2.gz DFSNURDYHLZZES-KSSFIOAISA-N 0 0 415.487 1.281 20 70 HDIDRN COC(=O)c1cnc(N2CCN(CCc3ccccn3)CC2)c(S(=O)(=O)F)c1 ZINC001165055190 722020509 /nfs/dbraw/zinc/02/05/09/722020509.db2.gz LLKFZBUTSZWYOG-UHFFFAOYSA-N 0 0 408.455 1.286 20 70 HDIDRN Cc1noc(C)c1CN1CCO[C@@H]2CN(c3ncc(S(=O)(=O)F)cc3C)C[C@@H]21 ZINC001164943766 721963916 /nfs/dbraw/zinc/96/39/16/721963916.db2.gz GGHBAHYDTYRDMG-DLBZAZTESA-N 0 0 410.471 1.743 20 70 HDIDRN CN(Cc1cccnc1)[C@@H]1CN(c2ccc(S(=O)(=O)F)nn2)[C@@H]2CCCO[C@H]12 ZINC001164808313 721579983 /nfs/dbraw/zinc/57/99/83/721579983.db2.gz QJMLBWYMONXDRJ-RKVPGOIHSA-N 0 0 407.471 1.398 20 70 HDIDRN CCOC(=O)C1CCN(C2CCN(c3ccc(S(=O)(=O)F)nn3)CC2)CC1 ZINC001164616477 719031886 /nfs/dbraw/zinc/03/18/86/719031886.db2.gz DBFXMJJEBALBKQ-UHFFFAOYSA-N 0 0 400.476 1.379 20 70 HDIDRN COC(=O)c1cnc(N2CC[C@@H]3[C@@H]2CCN3Cc2cccnc2)c(S(=O)(=O)F)c1 ZINC001164725302 720482688 /nfs/dbraw/zinc/48/26/88/720482688.db2.gz JJMDYNDPYUECDA-CVEARBPZSA-N 0 0 420.466 1.775 20 70 HDIDRN O=S(=O)(F)c1ccnc(N2CCO[C@]3(C2)COCCN(Cc2cccnc2)C3)c1 ZINC001164913537 721801452 /nfs/dbraw/zinc/80/14/52/721801452.db2.gz FEHIZSTYOABGRM-LJQANCHMSA-N 0 0 422.482 1.243 20 70 HDIDRN CN1CC(=O)N(c2cccc(F)c2)C[C@]12CCN(c1cc(S(=O)(=O)F)ccn1)C2 ZINC001165005204 722271024 /nfs/dbraw/zinc/27/10/24/722271024.db2.gz FRSGQRTVEXNVMH-LJQANCHMSA-N 0 0 422.457 1.806 20 70 HDIDRN Cc1noc(C)c1CN1CCO[C@H]2CN(c3ncc(S(=O)(=O)F)cc3C)C[C@@H]21 ZINC001164943771 721963957 /nfs/dbraw/zinc/96/39/57/721963957.db2.gz GGHBAHYDTYRDMG-IRXDYDNUSA-N 0 0 410.471 1.743 20 70 HDIDRN COC(=O)[C@@]1(C)C[C@@H](N2CCOCC2)CCN1c1ncc(S(=O)(=O)F)cc1C ZINC001164698141 719879557 /nfs/dbraw/zinc/87/95/57/719879557.db2.gz DFSNURDYHLZZES-KBXCAEBGSA-N 0 0 415.487 1.281 20 70 HDIDRN CN1CC(=O)N(c2cccc(F)c2)C[C@@]12CCN(c1cc(S(=O)(=O)F)ccn1)C2 ZINC001165005203 722270946 /nfs/dbraw/zinc/27/09/46/722270946.db2.gz FRSGQRTVEXNVMH-IBGZPJMESA-N 0 0 422.457 1.806 20 70 HDIDRN Cc1cc(S(=O)(=O)F)cnc1N1CCN2C[C@@H](OCc3cccnc3)C[C@H]2C1 ZINC001164867591 721192085 /nfs/dbraw/zinc/19/20/85/721192085.db2.gz HTTGTLWDPZDCAU-IRXDYDNUSA-N 0 0 406.483 1.923 20 70 HDIDRN Cn1ccc(CN2CCOCC23CCN(c2cc(S(=O)(=O)F)ccn2)CC3)n1 ZINC001164935996 721910454 /nfs/dbraw/zinc/91/04/54/721910454.db2.gz RMVJJTKFLHMQKL-UHFFFAOYSA-N 0 0 409.487 1.345 20 70 HDIDRN CN1CC(=O)N(c2cccc(F)c2)C[C@]12CCN(c1ccc(S(=O)(=O)F)nn1)C2 ZINC001165005207 722268686 /nfs/dbraw/zinc/26/86/86/722268686.db2.gz FSXZNHGFBLALIF-GOSISDBHSA-N 0 0 423.445 1.201 20 70 HDIDRN Cc1cc(S(=O)(=O)F)cnc1N1CCN2C[C@@H](OCc3cccnc3)C[C@@H]2C1 ZINC001164867592 721192585 /nfs/dbraw/zinc/19/25/85/721192585.db2.gz HTTGTLWDPZDCAU-SJORKVTESA-N 0 0 406.483 1.923 20 70 HDIDRN CN(Cc1cccnc1)[C@@H]1CN(c2ccc(S(=O)(=O)F)nn2)[C@H]2CCCO[C@@H]12 ZINC001164808305 721580391 /nfs/dbraw/zinc/58/03/91/721580391.db2.gz QJMLBWYMONXDRJ-HDMKZQKVSA-N 0 0 407.471 1.398 20 70 HDIDRN COC(=O)c1cnc(N2CC[C@H]3[C@@H]2CCN3Cc2cccnc2)c(S(=O)(=O)F)c1 ZINC001164725303 720483786 /nfs/dbraw/zinc/48/37/86/720483786.db2.gz JJMDYNDPYUECDA-HOTGVXAUSA-N 0 0 420.466 1.775 20 70 HDIDRN O=C1NCCN(Cc2ccccc2)C12CCN(c1cc(S(=O)(=O)F)ccn1)CC2 ZINC001164947180 721981820 /nfs/dbraw/zinc/98/18/20/721981820.db2.gz GFELNIGNHNQFQM-UHFFFAOYSA-N 0 0 418.494 1.711 20 70 HDIDRN Cc1cc(S(=O)(=O)F)cnc1N1CCN2C[C@H](OCc3cccnc3)C[C@H]2C1 ZINC001164867589 721193317 /nfs/dbraw/zinc/19/33/17/721193317.db2.gz HTTGTLWDPZDCAU-DLBZAZTESA-N 0 0 406.483 1.923 20 70 HDIDRN CN1CC(=O)N(c2cccc(F)c2)C[C@@]12CCN(c1ccc(S(=O)(=O)F)nn1)C2 ZINC001165005208 722268732 /nfs/dbraw/zinc/26/87/32/722268732.db2.gz FSXZNHGFBLALIF-SFHVURJKSA-N 0 0 423.445 1.201 20 70 HDIDRN COC(=O)[C@]1(C)C[C@H](N2CCOCC2)CCN1c1ncc(S(=O)(=O)F)cc1C ZINC001164698142 719879616 /nfs/dbraw/zinc/87/96/16/719879616.db2.gz DFSNURDYHLZZES-KDOFPFPSSA-N 0 0 415.487 1.281 20 70 HDIDRN O=S(=O)(F)c1ccnc(N2CCO[C@@]3(C2)COCCN(Cc2cccnc2)C3)c1 ZINC001164913536 721801357 /nfs/dbraw/zinc/80/13/57/721801357.db2.gz FEHIZSTYOABGRM-IBGZPJMESA-N 0 0 422.482 1.243 20 70 HDIDRN Cc1cc(S(=O)(=O)F)cnc1N1CCC2(CC1)COCCN2Cc1ccn(C)n1 ZINC001164936581 721910253 /nfs/dbraw/zinc/91/02/53/721910253.db2.gz YAUMJRYEDFSTCG-UHFFFAOYSA-N 0 0 423.514 1.653 20 70 HDIDRN CN(Cc1cccnc1)[C@@H]1CN(c2ccc(S(=O)(=O)F)nn2)[C@@H]2CCCO[C@@H]12 ZINC001164808308 721580427 /nfs/dbraw/zinc/58/04/27/721580427.db2.gz QJMLBWYMONXDRJ-IIDMSEBBSA-N 0 0 407.471 1.398 20 70 HDIDRN Cc1noc(C)c1CN1CCO[C@H]2CN(c3ncc(S(=O)(=O)F)cc3C)C[C@H]21 ZINC001164943773 721964123 /nfs/dbraw/zinc/96/41/23/721964123.db2.gz GGHBAHYDTYRDMG-SJORKVTESA-N 0 0 410.471 1.743 20 70 HDIDRN Cc1cc(S(=O)(=O)F)cnc1N1CCN2C[C@H](OCc3cccnc3)C[C@@H]2C1 ZINC001164867590 721193484 /nfs/dbraw/zinc/19/34/84/721193484.db2.gz HTTGTLWDPZDCAU-IAGOWNOFSA-N 0 0 406.483 1.923 20 70 HDIDRN CN(Cc1cccnc1)[C@@H]1CN(c2ccc(S(=O)(=O)F)nn2)[C@H]2CCCO[C@H]12 ZINC001164808302 721580430 /nfs/dbraw/zinc/58/04/30/721580430.db2.gz QJMLBWYMONXDRJ-DAYGRLMNSA-N 0 0 407.471 1.398 20 70 HDIDRN Cc1noc(C)c1CN1CCO[C@@H]2CN(c3ncc(S(=O)(=O)F)cc3C)C[C@H]21 ZINC001164943769 721963833 /nfs/dbraw/zinc/96/38/33/721963833.db2.gz GGHBAHYDTYRDMG-IAGOWNOFSA-N 0 0 410.471 1.743 20 70 HDIDRN COC(=O)[C@@]1(C)C[C@H](N2CCOCC2)CCN1c1ncc(S(=O)(=O)F)cc1C ZINC001164698146 719879572 /nfs/dbraw/zinc/87/95/72/719879572.db2.gz DFSNURDYHLZZES-RDTXWAMCSA-N 0 0 415.487 1.281 20 70 HDIDRN COC(=O)c1cnc(N2CC[C@H]3[C@H]2CCN3Cc2cccnc2)c(S(=O)(=O)F)c1 ZINC001164725305 720482951 /nfs/dbraw/zinc/48/29/51/720482951.db2.gz JJMDYNDPYUECDA-JKSUJKDBSA-N 0 0 420.466 1.775 20 70 HDIDRN COC(=O)c1cnc(N2CCN(CCOc3ccccc3)CC2)c(S(=O)(=O)F)c1 ZINC001165046027 721962180 /nfs/dbraw/zinc/96/21/80/721962180.db2.gz GZWMPKCMZPJPEU-UHFFFAOYSA-N 0 0 423.466 1.727 20 70 HDIDRN COC(=O)c1cnc(N2CC[C@@H]3[C@H]2CCN3Cc2cccnc2)c(S(=O)(=O)F)c1 ZINC001164725304 720483390 /nfs/dbraw/zinc/48/33/90/720483390.db2.gz JJMDYNDPYUECDA-HZPDHXFCSA-N 0 0 420.466 1.775 20 70 HDIDRN