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+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2cc(NC(=O)CC[N+]4(C)CCOCC4)ccc2-3)CCOCC1 ZINC000013557225 561718972 /nfs/dbraw/zinc/71/89/72/561718972.db2.gz DRARXLHHXLUMEP-UHFFFAOYSA-P 2 0 522.646 2.509 1 5 KFBFRP C[N+](C)(CCCN1C(=O)c2ccccc2C1=O)CCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O ZINC000013795093 561729977 /nfs/dbraw/zinc/72/99/77/561729977.db2.gz MNALTKOUPBIXQI-UHFFFAOYSA-N 2 0 506.647 2.902 1 5 KFBFRP C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2nccnc2C1=O)CCCN1C(=O)c2ccccc2C1=O ZINC000025988140 561764378 /nfs/dbraw/zinc/76/43/78/561764378.db2.gz NXGDSCSQRZNBHF-UHFFFAOYSA-N 2 0 550.704 2.862 1 5 KFBFRP O=C(CC[NH+]1CCC(O)CC1)Nc1ccc2cc3ccc(NC(=O)CC[NH+]4CCC(O)CC4)cc3nc2c1 ZINC000026487343 561792645 /nfs/dbraw/zinc/79/26/45/561792645.db2.gz NFDFBAHQPNJZMG-UHFFFAOYSA-N 2 0 519.646 2.959 1 5 KFBFRP C[N+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2cc(NC(=O)CC[N+]4(C)CCC(O)CC4)ccc2-3)CCC(O)CC1 ZINC000026647105 561807652 /nfs/dbraw/zinc/80/76/52/561807652.db2.gz KCEPOYBIDNWRAN-UHFFFAOYSA-P 2 0 550.700 2.758 1 5 KFBFRP CC1=C(C(N)=O)[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCC[NH+]2CCC(c3ccccc3)CC2)=C(COCC[NH3+])N1 ZINC000026727249 561816154 /nfs/dbraw/zinc/81/61/54/561816154.db2.gz HSZTUDYUKZUFKK-MUUNZHRXSA-N 2 0 576.698 2.656 1 5 KFBFRP CC1=C(C(N)=O)[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCC[NH+]2CCC(c3ccccc3)CC2)=C(COCC[NH3+])N1 ZINC000026727258 561816109 /nfs/dbraw/zinc/81/61/09/561816109.db2.gz HSZTUDYUKZUFKK-NDEPHWFRSA-N 2 0 576.698 2.656 1 5 KFBFRP C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O)CCCN1C(=O)CCC1=O ZINC000026981009 561831261 /nfs/dbraw/zinc/83/12/61/561831261.db2.gz IPZXOCFQBXBFRR-UHFFFAOYSA-N 2 0 500.684 2.925 1 5 KFBFRP NC(=[NH2+])CCNC(=O)c1cc(NC(=O)c2ccc(C(=O)Nc3cc(C(=O)NCCC(N)=[NH2+])n(CC4CC4)c3)c([N+](=O)[O-])c2)cn1CC1CC1 ZINC000027893212 561889953 /nfs/dbraw/zinc/88/99/53/561889953.db2.gz PHTJQZLSBAKOSE-UHFFFAOYSA-N 2 0 673.735 2.634 1 5 KFBFRP CC[N+](CC)(CC)CCCC[N+](CC)(CC)CCCCC(=O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO ZINC000027894233 561890051 /nfs/dbraw/zinc/89/00/51/561890051.db2.gz DGAGCAZMOVPGJF-JIMJEQGWSA-O 2 0 554.773 2.720 1 5 KFBFRP CC[NH+]1CCN(CCC(=O)Nc2ccc3c(c2)[nH]c2cc(NC(=O)CCN4CC[NH+](CC)CC4)ccc2c3=O)CC1 ZINC000028456234 561923862 /nfs/dbraw/zinc/92/38/62/561923862.db2.gz AVGGALAOVMVIQV-UHFFFAOYSA-N 2 0 561.731 2.614 1 5 KFBFRP CC[NH+](CC)CCNc1cc2c(=O)n(CC[NH+](CC)CC)c(=O)c3ccc4c(=O)n(CC[NH+](CC)CC)c(=O)c1c4c32 ZINC000029041128 561990950 /nfs/dbraw/zinc/99/09/50/561990950.db2.gz GMRBFIZMFMFGRY-UHFFFAOYSA-N 3 0 578.758 2.503 1 5 KFBFRP O=c1c2ccc3c(=O)n(CCC[NH+]4CCCC4)c(=O)c4c(NCCC[NH+]5CCCC5)cc(c(=O)n1CCC[NH+]1CCCC1)c2c34 ZINC000029041134 561990929 /nfs/dbraw/zinc/99/09/29/561990929.db2.gz WWMSFTNXFITMIF-UHFFFAOYSA-N 3 0 614.791 2.935 1 5 KFBFRP O=c1c2ccc3c(=O)n(CC[NH+]4CCCCC4)c(=O)c4c(NCC[NH+]5CCCCC5)cc(c(=O)n1CC[NH+]1CCCCC1)c2c34 ZINC000029041154 561991101 /nfs/dbraw/zinc/99/11/01/561991101.db2.gz MBIOJWQSIYRLCC-UHFFFAOYSA-N 3 0 614.791 2.935 1 5 KFBFRP C[NH+](C)CCCn1c(=O)c2cc(NCC[NH+]3CCCCC3)c3c(=O)n(CCC[NH+](C)C)c(=O)c4cc(NCC[NH+]5CCCCC5)c(c1=O)c2c43 ZINC000029041167 561991087 /nfs/dbraw/zinc/99/10/87/561991087.db2.gz XXAKFNPTZCERPP-UHFFFAOYSA-N 4 0 688.918 2.765 1 5 KFBFRP [NH3+]CCC[NH2+]CCCC[NH2+]CCn1c(=O)c2ccc3c4ccc5c(=O)n(CC[NH2+]CCCC[NH2+]CCC[NH3+])c(=O)c6ccc(c7ccc(c1=O)c2c37)c4c56 ZINC000029133130 562003529 /nfs/dbraw/zinc/00/35/29/562003529.db2.gz MNKUJBVNSOBSIK-UHFFFAOYSA-N 6 0 732.930 2.579 1 5 KFBFRP COC(=O)[C@@H](Cc1cn(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc12)NC(=O)[C@@H]([NH3+])CCCC[NH3+] ZINC000029406684 562020793 /nfs/dbraw/zinc/02/07/93/562020793.db2.gz CMXRNOLHWLLQFQ-RBUKOAKNSA-N 2 0 544.590 2.670 1 5 KFBFRP COC(=O)[C@H](Cc1cn(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc12)NC(=O)[C@@H]([NH3+])CCCC[NH3+] ZINC000029406687 562020822 /nfs/dbraw/zinc/02/08/22/562020822.db2.gz CMXRNOLHWLLQFQ-OALUTQOASA-N 2 0 544.590 2.670 1 5 KFBFRP COC(=O)[C@@H](Cc1cn(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc12)NC(=O)[C@H]([NH3+])CCCC[NH3+] ZINC000029406690 562020828 /nfs/dbraw/zinc/02/08/28/562020828.db2.gz CMXRNOLHWLLQFQ-RTBURBONSA-N 2 0 544.590 2.670 1 5 KFBFRP COC(=O)[C@H](Cc1cn(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc12)NC(=O)[C@H]([NH3+])CCCC[NH3+] ZINC000029406693 562020834 /nfs/dbraw/zinc/02/08/34/562020834.db2.gz CMXRNOLHWLLQFQ-MOPGFXCFSA-N 2 0 544.590 2.670 1 5 KFBFRP O=[N+]([O-])c1ccc(NCCC[NH2+]CCCC[NH2+]CCCNc2ccc([N+](=O)[O-])c3nonc32)c2nonc21 ZINC000043024991 562645093 /nfs/dbraw/zinc/64/50/93/562645093.db2.gz NIUMUHYZTKHEHN-UHFFFAOYSA-N 2 0 528.530 2.839 1 5 KFBFRP CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)c[n+]2cn1Cc1cccc(C[N+]23CC[N+](C)(CC2)CC3)c1 ZINC000044351763 562654869 /nfs/dbraw/zinc/65/48/69/562654869.db2.gz ZPHQJOSEUSZDAY-RFOWDJFOSA-O 2 0 610.826 2.502 1 5 KFBFRP C[NH+](C)CCNC(=O)c1ccc(NCCNCC[NH2+]CCN2C(=O)c3cccc4cccc(c43)C2=O)c2c(=O)c3cc([N+](=O)[O-])ccc3[nH]c12 ZINC000049639652 562667752 /nfs/dbraw/zinc/66/77/52/562667752.db2.gz JZFPYANFCYZJHQ-UHFFFAOYSA-N 2 0 678.750 2.921 1 5 KFBFRP COc1ccccc1C[NH2+]CCn1c(=O)c2ccc3c(=O)n(CC[NH2+]Cc4ccccc4OC)c(=O)c4ccc(c1=O)c2c34 ZINC000049723160 562673027 /nfs/dbraw/zinc/67/30/27/562673027.db2.gz ACAQAVCHZXDMOG-UHFFFAOYSA-N 2 0 592.652 2.662 1 5 KFBFRP CC1(C)Cc2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)cc5C(=O)NCC[NH3+])CC4(C)C)cc3C(=O)NCC[NH3+] ZINC000049783638 562683148 /nfs/dbraw/zinc/68/31/48/562683148.db2.gz DGHJTIHPDRBGSO-UHFFFAOYSA-N 2 0 542.688 2.732 1 5 KFBFRP C[N+](C)(C)CCCC[C@H]([NH3+])C(=O)N[C@@H](Cc1c2ccccc2[nH]c1Sc1ccccc1[N+](=O)[O-])C(N)=O ZINC000071341595 562719990 /nfs/dbraw/zinc/71/99/90/562719990.db2.gz ICYHDQHKGWQUJA-FPOVZHCZSA-O 2 0 527.671 2.944 1 5 KFBFRP [NH3+]CCCn1c(=O)c2ccc3c4ccc5c(=O)n(CCC[NH3+])c(=O)c6ccc(c7ccc(c1=O)c2c37)c4c56 ZINC000103242778 562819653 /nfs/dbraw/zinc/81/96/53/562819653.db2.gz WVXUIBDYWCNRJS-UHFFFAOYSA-N 2 0 504.546 2.661 1 5 KFBFRP COc1cc2c(c(OC)c1O)[C@H](c1cc(OC)c(O)c(OC)c1)[C@@H](C(=O)OCC[N+](C)(C)C)C(C(=O)OCC[N+](C)(C)C)=C2 ZINC000238788421 717163651 /nfs/dbraw/zinc/16/36/51/717163651.db2.gz DZEZEYXJZNTUQG-BDYUSTAISA-P 2 0 618.724 2.776 1 5 KFBFRP