smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(CC(=O)NC1CC[NH+](C)CC1)S(=O)(=O)c1ccc(C)cc1 ZINC000216810515 206360220 /nfs/dbraw/zinc/36/02/20/206360220.db2.gz XQZCNHYSRUMEGB-UHFFFAOYSA-N 1 0 353.488 1.216 40 70 FDIBRO Cc1ccc(C(=O)NCCC2CC[NH+](C)CC2)cc1NS(C)(=O)=O ZINC000216944373 206360672 /nfs/dbraw/zinc/36/06/72/206360672.db2.gz GAJJZPBHLUTZKB-UHFFFAOYSA-N 1 0 353.488 1.828 40 70 FDIBRO C[NH+]1CCC(CCNC(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)CC1 ZINC000216935869 206361243 /nfs/dbraw/zinc/36/12/43/206361243.db2.gz WAGKNWZNWIBSGH-UHFFFAOYSA-N 1 0 371.478 1.440 40 70 FDIBRO CN(c1ccccc1C(=O)NCCC1CC[NH+](C)CC1)S(C)(=O)=O ZINC000216938691 206361446 /nfs/dbraw/zinc/36/14/46/206361446.db2.gz WULOTYWADLCISC-UHFFFAOYSA-N 1 0 353.488 1.544 40 70 FDIBRO CCN(c1ccc(OCC(=O)NC2CC[NH+](C)CC2)cc1)S(C)(=O)=O ZINC000216843255 521492453 /nfs/dbraw/zinc/49/24/53/521492453.db2.gz DXMFXGQBFLPEKI-UHFFFAOYSA-N 1 0 369.487 1.062 40 70 FDIBRO CCCNS(=O)(=O)c1cc(C(=O)NC2CC[NH+](C)CC2)ccc1OC ZINC000216842100 519980650 /nfs/dbraw/zinc/98/06/50/519980650.db2.gz QFGAJPCBCDOCAP-UHFFFAOYSA-N 1 0 369.487 1.208 40 70 FDIBRO CN(c1ccc(C(=O)NCCC2CC[NH+](C)CC2)cc1)S(C)(=O)=O ZINC000216938594 537452900 /nfs/dbraw/zinc/45/29/00/537452900.db2.gz PMKSCGVKYWMFBR-UHFFFAOYSA-N 1 0 353.488 1.544 40 70 FDIBRO C[NH+]1CCC(CCNC(=O)CN(c2cccc(F)c2)S(C)(=O)=O)CC1 ZINC000216937989 537453227 /nfs/dbraw/zinc/45/32/27/537453227.db2.gz UVYACPADNTZDLW-UHFFFAOYSA-N 1 0 371.478 1.440 40 70 FDIBRO COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)C1CC[NH+](C)CC1 ZINC000216923238 568154781 /nfs/dbraw/zinc/15/47/81/568154781.db2.gz MSVBNIXZVTURRD-UHFFFAOYSA-N 1 0 369.487 1.662 40 70 FDIBRO CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)[C@@H]1CCC[N@H+](C)C1 ZINC000216911322 568153390 /nfs/dbraw/zinc/15/33/90/568153390.db2.gz JRYDNIYPOVTXJE-CQSZACIVSA-N 1 0 351.472 1.168 40 70 FDIBRO Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)NC2CC[NH+](C)CC2)c(C)c1 ZINC000216807479 568141533 /nfs/dbraw/zinc/14/15/33/568141533.db2.gz VVULQEKFPGJJJA-UHFFFAOYSA-N 1 0 367.515 1.443 40 70 FDIBRO CCS(=O)(=O)N(C)c1ccc(C(=O)NCCC2CC[NH+](C)CC2)cc1 ZINC000216942210 521659206 /nfs/dbraw/zinc/65/92/06/521659206.db2.gz VUSQZJDCRYAUHS-UHFFFAOYSA-N 1 0 367.515 1.934 40 70 FDIBRO CCS(=O)(=O)Nc1ccc(C(=O)NCCC2CC[NH+](C)CC2)cc1 ZINC000216945226 521684227 /nfs/dbraw/zinc/68/42/27/521684227.db2.gz GEULCJSTXVEJHY-UHFFFAOYSA-N 1 0 353.488 1.910 40 70 FDIBRO COc1ccc(S(=O)(=O)NCCCN2CC[NH+](C)CC2)cc1C(C)C ZINC000217036317 525057446 /nfs/dbraw/zinc/05/74/46/525057446.db2.gz DGQUSPCOPNMDAU-UHFFFAOYSA-N 1 0 369.531 1.734 40 70 FDIBRO O=C(CN1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12)c1ccc2c(c1)OCCO2 ZINC000217566597 537455653 /nfs/dbraw/zinc/45/56/53/537455653.db2.gz LOOJOGSCKXITCU-GOEBONIOSA-N 1 0 366.417 1.922 40 70 FDIBRO CNC(=O)c1cc(S(=O)(=O)NCCC2CC[NH+](C)CC2)ccc1OC ZINC000216949639 537452345 /nfs/dbraw/zinc/45/23/45/537452345.db2.gz CEZWNAYTAKQARF-UHFFFAOYSA-N 1 0 369.487 1.065 40 70 FDIBRO C[NH+]1CCC(CCNC(=O)CN(c2ccccc2F)S(C)(=O)=O)CC1 ZINC000216935735 537453005 /nfs/dbraw/zinc/45/30/05/537453005.db2.gz FXCKSGDQNJXTFQ-UHFFFAOYSA-N 1 0 371.478 1.440 40 70 FDIBRO CC(C)NS(=O)(=O)c1ccc(CCC(=O)NC2CC[NH+](C)CC2)cc1 ZINC000216839094 519732940 /nfs/dbraw/zinc/73/29/40/519732940.db2.gz YNSJTDNSJQVJCW-UHFFFAOYSA-N 1 0 367.515 1.516 40 70 FDIBRO Cc1ccc(N(CC(=O)NCCC2CC[NH+](C)CC2)S(C)(=O)=O)cc1 ZINC000216934258 537452824 /nfs/dbraw/zinc/45/28/24/537452824.db2.gz URZRUIPKIAJJDI-UHFFFAOYSA-N 1 0 367.515 1.609 40 70 FDIBRO CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CC1CC[NH+](C)CC1 ZINC000216897988 568152002 /nfs/dbraw/zinc/15/20/02/568152002.db2.gz YDROXKQTLCFIGP-UHFFFAOYSA-N 1 0 365.499 1.558 40 70 FDIBRO Cc1cc(C(=O)NCCC2CC[NH+](C)CC2)ccc1NS(C)(=O)=O ZINC000216944605 526265905 /nfs/dbraw/zinc/26/59/05/526265905.db2.gz KWEBSMPVANZCJN-UHFFFAOYSA-N 1 0 353.488 1.828 40 70 FDIBRO C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NC1CC[NH+](C)CC1 ZINC000216816523 568142830 /nfs/dbraw/zinc/14/28/30/568142830.db2.gz JRPMIJCHQNZKEC-LLVKDONJSA-N 1 0 359.879 1.217 40 70 FDIBRO C[C@H](C(=O)NCCC1CC[NH+](C)CC1)N(c1ccccc1)S(C)(=O)=O ZINC000216936839 206361362 /nfs/dbraw/zinc/36/13/62/206361362.db2.gz KVLAALRFGIPOIM-OAHLLOKOSA-N 1 0 367.515 1.689 40 70 FDIBRO COC(=O)c1ccc(CS(=O)(=O)NCCC2CC[NH+](C)CC2)cc1 ZINC000217017919 522048471 /nfs/dbraw/zinc/04/84/71/522048471.db2.gz VDUSXOBKIJEMCH-UHFFFAOYSA-N 1 0 354.472 1.625 40 70 FDIBRO C[NH+]1CCC(NC(=O)CN(Cc2ccc(Cl)cc2)S(C)(=O)=O)CC1 ZINC000216811040 206361071 /nfs/dbraw/zinc/36/10/71/206361071.db2.gz WIKKZJPIKKJOOI-UHFFFAOYSA-N 1 0 373.906 1.312 40 70 FDIBRO CCN(CC(=O)NC1CC[NH+](C)CC1)S(=O)(=O)c1ccc(F)cc1 ZINC000216812772 568142383 /nfs/dbraw/zinc/14/23/83/568142383.db2.gz UJVVUEFPFZNYTO-UHFFFAOYSA-N 1 0 357.451 1.047 40 70 FDIBRO COc1ccc(OC[C@@H](O)C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)cc1 ZINC000217436754 568183847 /nfs/dbraw/zinc/18/38/47/568183847.db2.gz SYUDRJAFDXATKU-BBWFWOEESA-N 1 0 370.449 1.716 40 70 FDIBRO CCC(C)(C)NC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1C ZINC000216866011 568147971 /nfs/dbraw/zinc/14/79/71/568147971.db2.gz QLSGJVBBJZMJTP-UHFFFAOYSA-N 1 0 367.515 1.850 40 70 FDIBRO Cc1c(NS(C)(=O)=O)cccc1C(=O)NCCC1CC[NH+](C)CC1 ZINC000216944135 537451973 /nfs/dbraw/zinc/45/19/73/537451973.db2.gz VVMGJEKJRGFFHM-UHFFFAOYSA-N 1 0 353.488 1.828 40 70 FDIBRO O=c1cccc2n1C[C@H]1C[C@@H]2CN(Cc2nc3ccc(F)cc3c(=O)[nH]2)C1 ZINC000217566429 537455422 /nfs/dbraw/zinc/45/54/22/537455422.db2.gz QASGZRYGXBADHW-QWHCGFSZSA-N 1 0 366.396 1.843 40 70 FDIBRO CCN(CC(=O)NC1CC[NH+](C)CC1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000216810693 568142054 /nfs/dbraw/zinc/14/20/54/568142054.db2.gz BRLCAAOOUHCRBA-UHFFFAOYSA-N 1 0 373.906 1.561 40 70 FDIBRO C[C@@H](C(=O)NCCC1CC[NH+](C)CC1)N(c1ccccc1)S(C)(=O)=O ZINC000216936817 537451645 /nfs/dbraw/zinc/45/16/45/537451645.db2.gz KVLAALRFGIPOIM-HNNXBMFYSA-N 1 0 367.515 1.689 40 70 FDIBRO COc1ccc(OC[C@H](O)C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)cc1 ZINC000217436652 568183831 /nfs/dbraw/zinc/18/38/31/568183831.db2.gz SYUDRJAFDXATKU-GVDBMIGSSA-N 1 0 370.449 1.716 40 70 FDIBRO COc1cc(C[NH2+][C@@]23C[C@H]4C[C@@H](C2)C[C@](O)(C4)C3)ccc1OCC(N)=O ZINC000217935968 522482432 /nfs/dbraw/zinc/48/24/32/522482432.db2.gz HWSAZFPMIIIAMM-FYXYJPLOSA-N 1 0 360.454 1.733 40 70 FDIBRO CCC(=O)Nc1cc(S(=O)(=O)NC2CC[NH+](C)CC2)ccc1OC ZINC000216842573 568145840 /nfs/dbraw/zinc/14/58/40/568145840.db2.gz JVJARCZMVDDOAS-UHFFFAOYSA-N 1 0 355.460 1.416 40 70 FDIBRO Cc1ccc(N(CC(=O)NC2CC[NH+](C)CC2)S(C)(=O)=O)c(C)c1 ZINC000216934364 537453100 /nfs/dbraw/zinc/45/31/00/537453100.db2.gz UKPROSFXXGXVSM-UHFFFAOYSA-N 1 0 353.488 1.280 40 70 FDIBRO CN1c2ccc(C(=O)NCC[NH+](C)C)cc2-c2ccccc2S1(=O)=O ZINC000216891304 535890098 /nfs/dbraw/zinc/89/00/98/535890098.db2.gz OZNWPMMBNXUWTK-UHFFFAOYSA-N 1 0 359.451 1.784 40 70 FDIBRO COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)[C@H]1CCC[N@H+](C)C1 ZINC000216915813 568153923 /nfs/dbraw/zinc/15/39/23/568153923.db2.gz QGUPUCQGJHSXTI-ZDUSSCGKSA-N 1 0 369.487 1.662 40 70 FDIBRO Cc1cccc(N(CC(=O)NCCC2CC[NH+](C)CC2)S(C)(=O)=O)c1 ZINC000216934150 524520989 /nfs/dbraw/zinc/52/09/89/524520989.db2.gz NOUMDNLJLUJIHI-UHFFFAOYSA-N 1 0 367.515 1.609 40 70 FDIBRO Cc1ccc(S(=O)(=O)N(C)CC(=O)NCCC2CC[NH+](C)CC2)cc1 ZINC000217014081 537451487 /nfs/dbraw/zinc/45/14/87/537451487.db2.gz OJESPKSTVAUREG-UHFFFAOYSA-N 1 0 367.515 1.464 40 70 FDIBRO COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)[C@@H]1CCC[N@H+](C)C1 ZINC000216915782 568153802 /nfs/dbraw/zinc/15/38/02/568153802.db2.gz QGUPUCQGJHSXTI-CYBMUJFWSA-N 1 0 369.487 1.662 40 70 FDIBRO CN(C)S(=O)(=O)c1ccc(CCC(=O)NC2CC[NH+](C)CC2)cc1 ZINC000216840367 521981526 /nfs/dbraw/zinc/98/15/26/521981526.db2.gz PGKWUNQIXJMWEG-UHFFFAOYSA-N 1 0 353.488 1.080 40 70 FDIBRO Cc1ccc(C(=O)NC2CC[NH+](C)CC2)cc1S(=O)(=O)N1CCCC1 ZINC000216942708 537451686 /nfs/dbraw/zinc/45/16/86/537451686.db2.gz ACJQETPCNRDIBM-UHFFFAOYSA-N 1 0 365.499 1.604 40 70 FDIBRO CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)[C@H]1CCC[N@H+](C)C1 ZINC000216911352 568153400 /nfs/dbraw/zinc/15/34/00/568153400.db2.gz JRYDNIYPOVTXJE-AWEZNQCLSA-N 1 0 351.472 1.168 40 70 FDIBRO Cc1ccccc1N(CC(=O)NCCC1CC[NH+](C)CC1)S(C)(=O)=O ZINC000216934018 537451798 /nfs/dbraw/zinc/45/17/98/537451798.db2.gz ZIUAKRHBVHOBMV-UHFFFAOYSA-N 1 0 367.515 1.609 40 70 FDIBRO CCCNS(=O)(=O)c1ccc(CCC(=O)NC2CC[NH+](C)CC2)cc1 ZINC000216840008 519980292 /nfs/dbraw/zinc/98/02/92/519980292.db2.gz OVLYRUHZLITMOB-UHFFFAOYSA-N 1 0 367.515 1.518 40 70 FDIBRO