smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N+](C)(C)c1ccc(CNC(=O)c2cc3c(cccc3Br)n2Cc2cccc(C(N)=[NH2+])c2)cc1 ZINC000013474327 561714488 /nfs/dbraw/zinc/71/44/88/561714488.db2.gz OBOALZIVPUQARW-UHFFFAOYSA-O 2 0 519.467 4.863 1 10 KJCFRP C[N+](C)(C)c1ccc(CNC(=O)c2cc3cc(Br)ccc3n2Cc2cccc(C(N)=[NH2+])c2)cc1 ZINC000013474328 561714426 /nfs/dbraw/zinc/71/44/26/561714426.db2.gz LCALBECXQYBLQQ-UHFFFAOYSA-O 2 0 519.467 4.863 1 10 KJCFRP O=C(CC[NH+]1CCCC1)Nc1ccc2c(c1)[nH+]c1cc(NC(=O)CC[NH+]3CCCC3)ccc1c2NC1CC1 ZINC000013527902 561717407 /nfs/dbraw/zinc/71/74/07/561717407.db2.gz AZYYFHWYSZOACF-UHFFFAOYSA-N 3 0 514.674 4.811 1 10 KJCFRP O=C(c1cc(C[NH+]2CCCC2)c([O-])c(C[NH+]2CCCC2)c1)c1cc(C[NH+]2CCCC2)c([O-])c(C[NH+]2CCCC2)c1 ZINC000026815631 561820113 /nfs/dbraw/zinc/82/01/13/561820113.db2.gz NSLBOKYCJGVYMO-UHFFFAOYSA-N 2 0 546.756 4.712 1 10 KJCFRP C=C1[NH2+]C(=C)C(C(=O)OCC)[C@@H](c2cccc(NC(=O)NCCC[NH+]3CCN(c4ccc(OC)cc4)CC3)c2)C1C(=O)OC ZINC000027216718 561848524 /nfs/dbraw/zinc/84/85/24/561848524.db2.gz YCCITMOQBVGYFE-ONLUTYIHSA-N 2 0 605.736 4.840 1 10 KJCFRP C=C1[NH2+]C(=C)C(C(=O)OCC)[C@H](c2cccc(NC(=O)NCCC[NH+]3CCN(c4ccc(OC)cc4)CC3)c2)C1C(=O)OC ZINC000027216723 561848519 /nfs/dbraw/zinc/84/85/19/561848519.db2.gz YCCITMOQBVGYFE-SKDBZILTSA-N 2 0 605.736 4.840 1 10 KJCFRP C[NH+](C)CCCNc1c2ccc(NC(=O)CC[NH+]3CCCC3)cc2[nH+]c2ccc(NC(=O)CC[NH+]3CCCC3)cc21 ZINC000027518435 561862284 /nfs/dbraw/zinc/86/22/84/561862284.db2.gz PAKROSIHWVOHIZ-UHFFFAOYSA-N 4 0 559.759 4.600 1 10 KJCFRP Cn1cc(NC(=O)CCC(=O)Nc2cc(CO)cc(Nc3c4ccccc4[nH+]c4ccccc43)c2)cc1C(=O)NCC[NH+](C)C ZINC000027518455 561862282 /nfs/dbraw/zinc/86/22/82/561862282.db2.gz VGJBTLYKVSWBCN-UHFFFAOYSA-N 2 0 607.715 4.611 1 10 KJCFRP [NH3+]CC[C@@H]1CCCN1c1c2ccc(NC(=O)CC[NH+]3CCCC3)cc2[nH+]c2cc(NC(=O)CC[NH+]3CCCC3)ccc21 ZINC000027518967 561862760 /nfs/dbraw/zinc/86/27/60/561862760.db2.gz UEEKYAWNFCNBNP-SANMLTNESA-N 4 0 571.770 4.554 1 10 KJCFRP [NH3+]CC[C@H]1CCCN1c1c2ccc(NC(=O)CC[NH+]3CCCC3)cc2[nH+]c2cc(NC(=O)CC[NH+]3CCCC3)ccc21 ZINC000027518968 561862741 /nfs/dbraw/zinc/86/27/41/561862741.db2.gz UEEKYAWNFCNBNP-AREMUKBSSA-N 4 0 571.770 4.554 1 10 KJCFRP C[NH+](C)CCCNc1c2ccc(NC(=O)CC[NH+]3CCCC3)cc2[nH+]c2cc(NC(=O)CC[NH+]3CCCC3)ccc21 ZINC000027519774 561863274 /nfs/dbraw/zinc/86/32/74/561863274.db2.gz STIZHSPZIHGBSN-UHFFFAOYSA-N 4 0 559.759 4.600 1 10 KJCFRP O=C(c1cccc2c(NCCNCC[NH2+]CCNc3c4ccccc4[nH+]c4c(C(=O)N5CCOCC5)cccc34)c3ccccc3[nH+]c12)N1CCOCC1 ZINC000027653925 561877074 /nfs/dbraw/zinc/87/70/74/561877074.db2.gz KIYKEGALJIPYNQ-UHFFFAOYSA-N 3 0 726.882 4.737 1 10 KJCFRP CN1c2ccc(C[NH2+]CCCCCCC[NH2+]CC3=N[C@H]4[C@@H](C=C3)N(C)c3ncccc3N4C)nc2N(C)c2cccnc21 ZINC000028101197 561901660 /nfs/dbraw/zinc/90/16/60/561901660.db2.gz OJXKJZFCZSYRAT-AKGWNBJDSA-N 2 0 580.785 4.642 1 10 KJCFRP CN1c2ccc(C[NH2+]CCCCCCC[NH2+]CC3=N[C@H]4[C@H](C=C3)N(C)c3ncccc3N4C)nc2N(C)c2cccnc21 ZINC000028101200 561901703 /nfs/dbraw/zinc/90/17/03/561901703.db2.gz OJXKJZFCZSYRAT-GMCHKSTQSA-N 2 0 580.785 4.642 1 10 KJCFRP CN1c2cccnc2N(C)c2nc(C[NH2+]CCCCCCC[NH2+]CC3=N[C@H]4[C@@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000028114683 561903479 /nfs/dbraw/zinc/90/34/79/561903479.db2.gz CDAJXILITMUZNO-AKGWNBJDSA-N 2 0 580.785 4.642 1 10 KJCFRP CN1c2cccnc2N(C)c2nc(C[NH2+]CCCCCCC[NH2+]CC3=N[C@H]4[C@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000028114689 561903457 /nfs/dbraw/zinc/90/34/57/561903457.db2.gz CDAJXILITMUZNO-GMCHKSTQSA-N 2 0 580.785 4.642 1 10 KJCFRP Nc1nc(N)c2c(n1)nc1cc(Cl)ccc1c2Nc1cc(C[NH+]2CCCC2)c(O)c(C[NH+]2CCCC2)c1 ZINC000028342791 561914355 /nfs/dbraw/zinc/91/43/55/561914355.db2.gz NIRAWRKYYVGOAO-UHFFFAOYSA-N 2 0 519.053 4.637 1 10 KJCFRP C[NH+](C)CCn1nc2c3c1ccc(NCCC[NH+](C)CCCNc1ccc4c5c(nn4CC[NH+](C)C)-c4ccncc4C(=O)c51)c3C(=O)c1cnccc1-2 ZINC000029134126 562003982 /nfs/dbraw/zinc/00/39/82/562003982.db2.gz QAMJZMODJSDTOM-UHFFFAOYSA-N 3 0 725.902 4.958 1 10 KJCFRP C[NH+](C)CCn1nc2c3c1ccc(NCCC[NH+](C)CCCNc1ccc4c5c(nn4CC[NH+](C)C)-c4cnccc4C(=O)c51)c3C(=O)c1ccncc1-2 ZINC000029134260 562004094 /nfs/dbraw/zinc/00/40/94/562004094.db2.gz DORQTPFPSBHTJN-UHFFFAOYSA-N 3 0 725.902 4.958 1 10 KJCFRP CC(C)[NH+](CCNc1ccc(NCC[NH+](C(C)C)C(C)C)c2c1C(=O)c1c(O)ccc(O)c1C2=O)C(C)C ZINC000031440413 562036219 /nfs/dbraw/zinc/03/62/19/562036219.db2.gz KFWFSXJAESYATH-UHFFFAOYSA-N 2 0 524.706 4.935 1 10 KJCFRP CN1c2ccc(C[NH2+]CCCCCCC[NH2+]CC3=N[C@@H]4[C@@H](C=C3)N(C)c3ncccc3N4C)nc2N(C)c2cccnc21 ZINC000038152865 562067441 /nfs/dbraw/zinc/06/74/41/562067441.db2.gz OJXKJZFCZSYRAT-NSJVFKKDSA-N 2 0 580.785 4.642 1 10 KJCFRP CN1c2ccc(C[NH2+]CCCCCCC[NH2+]CC3=N[C@@H]4[C@H](C=C3)N(C)c3ncccc3N4C)nc2N(C)c2cccnc21 ZINC000038152869 562067384 /nfs/dbraw/zinc/06/73/84/562067384.db2.gz OJXKJZFCZSYRAT-IUDBTDONSA-N 2 0 580.785 4.642 1 10 KJCFRP CN1c2cccnc2N(C)c2nc(C[NH2+]CCCCCCC[NH2+]CC3=N[C@@H]4[C@@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000038152878 562067475 /nfs/dbraw/zinc/06/74/75/562067475.db2.gz CDAJXILITMUZNO-NSJVFKKDSA-N 2 0 580.785 4.642 1 10 KJCFRP CN1c2cccnc2N(C)c2nc(C[NH2+]CCCCCCC[NH2+]CC3=N[C@@H]4[C@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000038152881 562067420 /nfs/dbraw/zinc/06/74/20/562067420.db2.gz CDAJXILITMUZNO-IUDBTDONSA-N 2 0 580.785 4.642 1 10 KJCFRP COc1cc2nc(Nc3ccc(O)c(C[N+](C)(C)C)c3)nc(Nc3ccc(O)c(C[N+](C)(C)C)c3)c2cc1OC ZINC000044093494 562652287 /nfs/dbraw/zinc/65/22/87/562652287.db2.gz SOFDYBIKIYLWLL-UHFFFAOYSA-P 2 0 548.688 4.958 1 10 KJCFRP C[NH+](C)CCOc1ccc(N2CC[NH+](CCCCNC(=O)c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)CC2)cc1 ZINC000049626198 562667065 /nfs/dbraw/zinc/66/70/65/562667065.db2.gz ZDIGQBZZMPABAT-UHFFFAOYSA-N 2 0 578.157 4.865 1 10 KJCFRP Cc1ccccc1[C@@H]1C[N@H+](CCCc2cn(CCC[NH+]3CCN(c4ccccc4O)CC3)nn2)CCc2cc(O)c(O)cc21 ZINC000049708636 562670985 /nfs/dbraw/zinc/67/09/85/562670985.db2.gz OMRHDIQWWVVEPC-HKBQPEDESA-N 2 0 596.776 4.538 1 10 KJCFRP Cc1ccccc1[C@H]1C[N@H+](CCCc2cn(CCC[NH+]3CCN(c4ccccc4O)CC3)nn2)CCc2cc(O)c(O)cc21 ZINC000049708639 562670994 /nfs/dbraw/zinc/67/09/94/562670994.db2.gz OMRHDIQWWVVEPC-WJOKGBTCSA-N 2 0 596.776 4.538 1 10 KJCFRP COc1ccccc1N1CC[NH+](CCCc2cn(CCC[N@@H+]3CCc4cc(O)c(O)cc4[C@H](c4ccccc4C)C3)nn2)CC1 ZINC000049709759 562671399 /nfs/dbraw/zinc/67/13/99/562671399.db2.gz ACWOUFNDQFUXQN-YTTGMZPUSA-N 2 0 610.803 4.841 1 10 KJCFRP COc1ccccc1N1CC[NH+](CCCc2cn(CCC[N@@H+]3CCc4cc(O)c(O)cc4[C@@H](c4ccccc4C)C3)nn2)CC1 ZINC000049709766 562671432 /nfs/dbraw/zinc/67/14/32/562671432.db2.gz ACWOUFNDQFUXQN-JGCGQSQUSA-N 2 0 610.803 4.841 1 10 KJCFRP COc1ccccc1N1CC[NH+](CCCn2cc(CCC[N@@H+]3CCc4cc(O)c(O)cc4[C@H](c4ccccc4C)C3)nn2)CC1 ZINC000049709929 562671468 /nfs/dbraw/zinc/67/14/68/562671468.db2.gz MPLKOFSZQUCZEC-YTTGMZPUSA-N 2 0 610.803 4.841 1 10 KJCFRP COc1ccccc1N1CC[NH+](CCCn2cc(CCC[N@@H+]3CCc4cc(O)c(O)cc4[C@@H](c4ccccc4C)C3)nn2)CC1 ZINC000049709935 562671463 /nfs/dbraw/zinc/67/14/63/562671463.db2.gz MPLKOFSZQUCZEC-JGCGQSQUSA-N 2 0 610.803 4.841 1 10 KJCFRP COc1ccccc1N1CC[NH+](CCCn2cc(CCC[N@@H+]3CCc4cc(O)c(O)cc4[C@H](c4cccc(C)c4)C3)nn2)CC1 ZINC000049744843 562673540 /nfs/dbraw/zinc/67/35/40/562673540.db2.gz PSLDCUMPPHBRTH-YTTGMZPUSA-N 2 0 610.803 4.841 1 10 KJCFRP COc1ccccc1N1CC[NH+](CCCn2cc(CCC[N@@H+]3CCc4cc(O)c(O)cc4[C@@H](c4cccc(C)c4)C3)nn2)CC1 ZINC000049744846 562673525 /nfs/dbraw/zinc/67/35/25/562673525.db2.gz PSLDCUMPPHBRTH-JGCGQSQUSA-N 2 0 610.803 4.841 1 10 KJCFRP CC[NH2+][C@@H]1C=C2C=CCC[C@H]2C[C@H]1COC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCc1ccnc3c1CC[C@H]([NH2+]C)N3)C(=O)c1ccccc1C2=O ZINC000085592586 565147961 /nfs/dbraw/zinc/14/79/61/565147961.db2.gz WMZDDQICALEWBP-OICLUHGOSA-N 2 0 680.846 4.638 1 10 biogenic,in-vitro KJCFRP CC[NH2+][C@H]1C[C@H]2C=CCC[C@H]2C[C@@H]1COC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCc1ccnc3c1CC[C@H]([NH2+]C)N3)C(=O)c1ccccc1C2=O ZINC000085592591 565147847 /nfs/dbraw/zinc/14/78/47/565147847.db2.gz HORUMIIFZYRYGR-RTFXVTHWSA-N 2 0 682.862 4.717 1 10 biogenic,in-vitro KJCFRP CC[NH2+][C@@H]1C=C2C=CCC[C@H]2C[C@H]1COC(=O)[C@]12O[C@@]1(C/C=C(\C)C[C@]1(c3ccnc(N)c3)CCC[NH+]=C(NC)N1)C(=O)c1ccccc1C2=O ZINC000085592606 565147824 /nfs/dbraw/zinc/14/78/24/565147824.db2.gz ARXGBHUUSHMNBL-GNQMUUQISA-N 2 0 692.861 4.565 1 10 biogenic,in-vitro KJCFRP CC[NH2+][C@H]1C[C@H]2C=CCC[C@H]2C[C@@H]1[C@H](CCCO)OC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCc1cc[nH+]c(N)c1)C(=O)c1ccccc1C2=O ZINC000085592609 565147946 /nfs/dbraw/zinc/14/79/46/565147946.db2.gz BALLOVMDNKFJGC-MIGQNXEYSA-N 2 0 671.835 4.537 1 10 biogenic,in-vitro KJCFRP CCCC[C@H](C[NH2+]CC)COC(=O)[C@]12O[C@@]1(CC=C(C)C[C@@H](NC(=[NH2+])NC)c1ccnc(N)c1)C(=O)c1cccc(CC(C)C)c1C2=O ZINC000085592645 565148421 /nfs/dbraw/zinc/14/84/21/565148421.db2.gz WJIPKMYKBVYBRN-OLUDIBRGSA-N 2 0 660.860 4.920 1 10 biogenic,in-vitro KJCFRP CCCC[C@H](C[NH2+]CC)COC(=O)[C@]12O[C@@]1(C/C=C(\C)C1([C@@H](NC(=[NH2+])NC)c3ccnc(N)c3)CCCC1)C(=O)c1ccccc1C2=O ZINC000085592650 565148403 /nfs/dbraw/zinc/14/84/03/565148403.db2.gz IKLJSIGDLWWANZ-HZDCTQLJSA-N 2 0 658.844 4.892 1 10 biogenic,in-vitro KJCFRP CCCC[C@H](C[NH2+]CCC)COC(=O)[C@]12O[C@@]1(C/C=C(\C)CCc1cc[nH+]c(N)c1)C(=O)c1ccccc1C2=O ZINC000085592690 560065597 /nfs/dbraw/zinc/06/55/97/560065597.db2.gz SIGYZJRPTMHTAC-NSIYZSDKSA-N 2 0 547.696 4.869 1 10 biogenic,in-vitro KJCFRP [NH3+]COc1cc(CCC(=O)C[C@H](O)[C@@H]2C=C[C@H]3C[C@H](Cc4ccccc4)[C@@H]2c2cc(O)c(O)c(OC4CC[NH2+]CC4)c23)ccc1O ZINC000085625336 291880053 /nfs/dbraw/zinc/88/00/53/291880053.db2.gz QEJKHOBJHAZGKF-CKRVWVQXSA-N 2 0 628.766 4.798 1 10 biogenic,in-vitro KJCFRP CCC[NH+](CCC)Cc1cc([C@@H](C)[NH2+]C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccc(N3CC[NH+](C)CC3)cc2)ccc1O ZINC000095587785 562774406 /nfs/dbraw/zinc/77/44/06/562774406.db2.gz MIRXJTKGBUPTME-XBASIVPDSA-N 3 0 615.863 4.819 1 10 KJCFRP CCC[NH+](CCC)Cc1cc([C@H](C)[NH2+]C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccc(N3CC[NH+](C)CC3)cc2)ccc1O ZINC000095587786 562774416 /nfs/dbraw/zinc/77/44/16/562774416.db2.gz MIRXJTKGBUPTME-HZEQOGGFSA-N 3 0 615.863 4.819 1 10 KJCFRP CN(CCCNc1ccc(NCCC[NH+](C)C)c2c1C(=O)c1cnccc1C2=O)CCCNc1ccc(NCCC[NH+](C)C)c2c1C(=O)c1cnccc1C2=O ZINC000095608079 562783315 /nfs/dbraw/zinc/78/33/15/562783315.db2.gz FYLTVUPFIMCCJU-UHFFFAOYSA-N 2 0 759.956 4.991 1 10 KJCFRP CN(CCCNc1ccc(NCCC[NH+](C)C)c2c1C(=O)c1ccncc1C2=O)CCCNc1ccc(NCCC[NH+](C)C)c2c1C(=O)c1ccncc1C2=O ZINC000095608142 562783379 /nfs/dbraw/zinc/78/33/79/562783379.db2.gz DQOOBTZSPYLMPN-UHFFFAOYSA-N 2 0 759.956 4.991 1 10 KJCFRP O=C1c2ccccc2-c2c1c1cc([N+](=O)[O-])c([N+](=O)[O-])cc1c(=O)n2CC[NH2+]CCC[NH2+]CCn1c2c(c3cc([N+](=O)[O-])c([N+](=O)[O-])cc3c1=O)C(=O)c1ccccc1-2 ZINC000095612732 562785778 /nfs/dbraw/zinc/78/57/78/562785778.db2.gz LZYUTTCSULJXRV-UHFFFAOYSA-N 2 0 800.697 4.642 1 10 KJCFRP CC[C@@]12CC[C@@H]3N(C)c4ccc([C@@H]5[C@H]6O[C@H]6[C@@]6(CC)CC(C(=O)OC)=C7Nc8c(cc(O)c(OC)c8OC)[C@@]78CC[NH+]5[C@H]86)cc4[C@@]34CC[N@H+](C[C@H]3O[C@H]31)[C@H]42 ZINC000096921467 562801444 /nfs/dbraw/zinc/80/14/44/562801444.db2.gz AXBZVPIBJWOFHO-XMONSFOZSA-N 2 0 736.910 4.998 1 10 KJCFRP O=C(CC[NH+]1CCCCCC1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CC[NH+]3CCCCCC3)cc1C2=O ZINC000103274993 562823173 /nfs/dbraw/zinc/82/31/73/562823173.db2.gz WUHDUUAXBKARPP-UHFFFAOYSA-N 2 0 544.696 4.871 1 10 KJCFRP CC[C@]12C=CC[N@H+]3CC[C@@]4(c5cc([C@@H]6[C@@H]7O[C@@H]7[C@]78CC[C@@]9(Nc%10ccccc%10[C@@]9%10CC[NH+]6[C@H]%107)[C@H](C(=O)OC)C8)c(O)cc5NC4=C(C(=O)OC)C1)[C@@H]32 ZINC000169310404 562854749 /nfs/dbraw/zinc/85/47/49/562854749.db2.gz OXDKAWCAZOXLTR-RFCYYRAJSA-N 2 0 702.852 4.899 1 10 KJCFRP CCc1c[n+]2c(cc1C1=CN3c4ccccc4[C@]45CC[N+]6(C)C/C(=C/CO)[C@H](C[C@@H]46)[C@H]([C@H]35)[C@H]1O)-c1[nH]c3cccc(OC)c3c1CC2 ZINC000238782140 717163543 /nfs/dbraw/zinc/16/35/43/717163543.db2.gz MPBXTVZTOPAKIA-JCLHDMAJSA-O 2 0 628.817 4.879 1 10 KJCFRP CC(C)(C)OC(=O)N1CCN(CCOc2ccc3c(c2)CN2CN3Cc3cc(OCCN4CCN(C(=O)OC(C)(C)C)CC4)ccc32)CC1 ZINC000299833480 562886164 /nfs/dbraw/zinc/88/61/64/562886164.db2.gz YFGZGGREZQHOHB-UHFFFAOYSA-N 2 0 678.875 4.847 1 10 KJCFRP CN1C=CC(=C2C3=NC(=C(c4cc[n+](C)cc4)C4=NC(=C(c5cc[n+](C)cc5)C5=NC(=C(c6cc[n+](C)cc6)[C@H]6C=C[C@H]2[NH2+]6)C=C5)C=C4)C=C3)C=C1 ZINC000377843308 562896324 /nfs/dbraw/zinc/89/63/24/562896324.db2.gz FYIWTHFYBPAMML-VLZNPVHKSA-N 4 0 679.852 4.906 1 10 KJCFRP