smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+](CC)CC[C@H](CNc1c(C)c[nH+]c2cc(Cl)ccc21)c1ccc(OC)cc1 ZINC000001712671 555710511 /nfs/dbraw/zinc/71/05/11/555710511.db2.gz WNOPQOBBHZSJKO-HXUWFJFHSA-N 2 0 426.004 6.133 40 0 IKABRP Cc1cc(NCCCCCCNc2cc(C)[nH+]c3ccc(N)cc23)c2cc(N)ccc2[nH+]1 ZINC000001727083 555710914 /nfs/dbraw/zinc/71/09/14/555710914.db2.gz OTPLCLOHTAPVEK-UHFFFAOYSA-N 2 0 428.584 5.649 40 0 in-vivo IKABRP CCCCC[NH+](CCCCC)CCCNc1c2cc(OC)ccc2[nH+]c2c1CCCC2 ZINC000004353006 555988878 /nfs/dbraw/zinc/98/88/78/555988878.db2.gz PNXGMEQMNMCGQN-UHFFFAOYSA-N 2 0 425.661 6.607 40 0 IKABRP CC[NH+](CC)CCC[C@@H](C)[N@@H+](Cc1ccccc1)C[C@H](O)c1ccc(Br)cc1 ZINC000004416433 555993580 /nfs/dbraw/zinc/99/35/80/555993580.db2.gz WICROHNCQHELIX-YKSBVNFPSA-N 2 0 447.461 5.495 40 0 IKABRP CC1=C(CC[C@H](C)C[NH2+]Cc2ccc(OCCC[NH+]3CCCCC3)cc2)C(C)(C)CCC1 ZINC000004683518 556006300 /nfs/dbraw/zinc/00/63/00/556006300.db2.gz DJXWAVCRKORMMK-DEOSSOPVSA-N 2 0 440.716 6.974 40 0 IKABRP CCCC[NH+](CCCC)CCOC(=O)CCCCC(=O)OCC[N@@H+](CCC)CCCC ZINC000005419355 556052363 /nfs/dbraw/zinc/05/23/63/556052363.db2.gz YGFXQQPEOVGOKY-UHFFFAOYSA-N 2 0 442.685 5.048 40 0 IKABRP COc1ccc2[nH]cc(CC[NH2+][C@@H]3CC[N@H+](Cc4ccccc4)C[C@H]3c3ccccc3)c2c1 ZINC000245227397 569269449 /nfs/dbraw/zinc/26/94/49/569269449.db2.gz LFBLAPKRGFZMMM-LMSSTIIKSA-N 2 0 439.603 5.367 40 0 IKABRP C1CCC[C@H]2CCC[NH+]3CC[C@@H](CCCCCC[C@H]4CCC[N@H+]5CC[C@@H](CC1)O[C@H]45)O[C@H]23 ZINC000027643832 569286159 /nfs/dbraw/zinc/28/61/59/569286159.db2.gz PQYOPBRFUUEHRC-BQXGFVACSA-N 2 0 446.720 6.335 40 0 in-vitro IKABRP Cc1c(/C=C2/[NH+]=CC(C)=C2C)[nH]c(C(C)c2[nH]c(/C=C3/[NH+]=CC(C)=C3C)c(C)c2C)c1C ZINC000017145474 525672846 /nfs/dbraw/zinc/67/28/46/525672846.db2.gz QDWMWIXQAFTKNS-AQYLCCQOSA-N 2 0 426.608 7.252 40 0 IKABRP Cn1c(-c2ccccc2)c2cccc[n+]2c1Sc1n2ccccc2c(-c2ccccc2)[n+]1C ZINC000001573021 555703742 /nfs/dbraw/zinc/70/37/42/555703742.db2.gz YTAUSZONHWAAIG-UHFFFAOYSA-N 2 0 448.595 5.326 40 0 IKABRP CC(C)CC[NH+](CCCNc1c2cc(Cl)ccc2[nH+]c2c1CCCC2)CCC(C)C ZINC000001640931 555707943 /nfs/dbraw/zinc/70/79/43/555707943.db2.gz SGVIRPUDACHDRW-UHFFFAOYSA-N 2 0 430.080 6.963 40 0 IKABRP CC(C)CC[NH+](CCCNc1c2ccc(Cl)cc2[nH+]c2c1CCCC2)CCC(C)C ZINC000001873690 555722296 /nfs/dbraw/zinc/72/22/96/555722296.db2.gz UAXRUCKKJSLJJA-UHFFFAOYSA-N 2 0 430.080 6.963 40 0 IKABRP CCCCC[NH+](CCCCC)CCCNc1c2cc(Cl)ccc2[nH+]c2c1CCCC2 ZINC000004353007 555988984 /nfs/dbraw/zinc/98/89/84/555988984.db2.gz VANLVMAOAPXBHN-UHFFFAOYSA-N 2 0 430.080 7.251 40 0 IKABRP CCCC[NH+](CCCC)CCc1c(C)cc(C)c(CC[NH+](CCCC)CCCC)c1O ZINC000004720865 556007902 /nfs/dbraw/zinc/00/79/02/556007902.db2.gz KJLQHJNYEXRLHG-UHFFFAOYSA-N 2 0 432.737 6.898 40 0 IKABRP CCCCC[NH+](CCCCC)CCCNc1c2ccc(Cl)cc2[nH+]c2c1CCCC2 ZINC000004742567 556009124 /nfs/dbraw/zinc/00/91/24/556009124.db2.gz RDFRAONORPNIHO-UHFFFAOYSA-N 2 0 430.080 7.251 40 0 IKABRP CC(C)C[NH+](CC(C)C)CC(C[NH+](CC(C)C)CC(C)C)OC(=O)Nc1ccccc1 ZINC000004777809 556011482 /nfs/dbraw/zinc/01/14/82/556011482.db2.gz LUVABQGXTJXMOX-UHFFFAOYSA-N 2 0 433.681 5.832 40 0 IKABRP CCCCC[NH+](CCCCC)CCCNc1c2c([nH+]c3cccc(Cl)c31)CCCC2 ZINC000005742855 556064462 /nfs/dbraw/zinc/06/44/62/556064462.db2.gz MXHNQQXJZLVFRF-UHFFFAOYSA-N 2 0 430.080 7.251 40 0 IKABRP CC[NH+](CC)CC[C@@H](CNc1c(C)c[nH+]c2cc(Cl)ccc21)c1ccc(OC)cc1 ZINC000008603125 556190981 /nfs/dbraw/zinc/19/09/81/556190981.db2.gz WNOPQOBBHZSJKO-FQEVSTJZSA-N 2 0 426.004 6.133 40 0 IKABRP CC1=C(CC[C@@H](C)[NH2+]Cc2ccc(OCCC[NH+]3CCCCC3)cc2)C(C)(C)CCC1 ZINC000008612749 556192011 /nfs/dbraw/zinc/19/20/11/556192011.db2.gz UWMLOMPZZDUFEY-XMMPIXPASA-N 2 0 426.689 6.726 40 0 IKABRP Cc1nn(C(C)C)c(C)c1C[NH+]1CCC(c2cc(Nc3ccc(F)cn3)cc(C)[nH+]2)CC1 ZINC000257266454 569277506 /nfs/dbraw/zinc/27/75/06/569277506.db2.gz MDCRVWLOBBOGBQ-UHFFFAOYSA-N 2 0 436.579 5.442 40 0 IKABRP Cc1ccc(Nc2cc(C)[nH+]c([C@H]3CCCN(CC(=O)Nc4ccnn4C(C)C)C3)c2)cc1 ZINC000257312027 569278879 /nfs/dbraw/zinc/27/88/79/569278879.db2.gz UMDLYVUQQOMRCL-NRFANRHFSA-N 2 0 446.599 5.038 40 0 IKABRP [NH3+]CC(CCCCC(C[NH3+])(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000001717946 527161078 /nfs/dbraw/zinc/16/10/78/527161078.db2.gz OAKBRPQCGMQBQA-UHFFFAOYSA-N 2 0 448.654 6.437 40 0 IKABRP CC[NH+](CC)CCC[C@H](C)[NH2+]C[C@H](O)c1cc(-c2ccc(Cl)cc2)nc2ccccc21 ZINC000001591939 555704875 /nfs/dbraw/zinc/70/48/75/555704875.db2.gz GWWCVFIERSZNLX-SIBVEZHUSA-N 2 0 440.031 5.689 40 0 IKABRP CC[NH+](CC)CC[C@H](CNc1c(C)c[nH+]c2cc(Cl)ccc21)c1ccc(Cl)cc1 ZINC000001592016 555704916 /nfs/dbraw/zinc/70/49/16/555704916.db2.gz BEHRYSUQMOVSKT-LJQANCHMSA-N 2 0 430.423 6.778 40 0 IKABRP CC[NH+](CC)CCC[C@@H](C)[NH2+]C[C@H](O)c1cc(-c2ccc(Cl)cc2)nc2ccccc21 ZINC000001591938 555704968 /nfs/dbraw/zinc/70/49/68/555704968.db2.gz GWWCVFIERSZNLX-BCHFMIIMSA-N 2 0 440.031 5.689 40 0 IKABRP CC[NH+](CC)CCC[C@H](C)[NH2+]C[C@@H](O)c1cc(-c2ccc(Cl)cc2)nc2ccccc21 ZINC000001591941 555704977 /nfs/dbraw/zinc/70/49/77/555704977.db2.gz GWWCVFIERSZNLX-AFMDSPMNSA-N 2 0 440.031 5.689 40 0 IKABRP CC[NH+](CC)CCOc1ccc(C(C)(C)c2ccc(OCC[NH+](CC)CC)cc2)cc1 ZINC000004705907 556006963 /nfs/dbraw/zinc/00/69/63/556006963.db2.gz JWZRIZYVQOKWBA-UHFFFAOYSA-N 2 0 426.645 5.454 40 0 IKABRP [NH3+][C@@H](CCCCCCCCCCCC[C@H]([NH3+])C(=O)c1ccccc1)C(=O)c1ccccc1 ZINC000005759563 556064818 /nfs/dbraw/zinc/06/48/18/556064818.db2.gz YITBJFFBJDRKLW-UIOOFZCWSA-N 2 0 436.640 6.088 40 0 IKABRP C(=C/C[NH+](Cc1ccccc1)Cc1ccccc1)\C[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000016969261 556651514 /nfs/dbraw/zinc/65/15/14/556651514.db2.gz DROKKWZETPKKGN-BUHFOSPRSA-N 2 0 446.638 6.947 40 0 IKABRP COc1ccc2[nH]cc(CC[NH2+][C@H]3CC[N@H+](Cc4ccccc4)C[C@@H]3c3ccccc3)c2c1 ZINC000013563991 557353996 /nfs/dbraw/zinc/35/39/96/557353996.db2.gz LFBLAPKRGFZMMM-PXJZQJOASA-N 2 0 439.603 5.367 40 0 IKABRP C1CCC[C@@H]2CCC[NH+]3CC[C@@H](CCCCCC[C@@H]4CCC[N@H+]5CC[C@@H](CC1)O[C@@H]45)O[C@@H]23 ZINC000014885656 563015073 /nfs/dbraw/zinc/01/50/73/563015073.db2.gz PQYOPBRFUUEHRC-NIVXRMQLSA-N 2 0 446.720 6.335 40 0 IKABRP COc1ccc2[nH]cc(CC[NH2+][C@H]3CC[N@H+](Cc4ccccc4)C[C@H]3c3ccccc3)c2c1 ZINC000245227398 569269431 /nfs/dbraw/zinc/26/94/31/569269431.db2.gz LFBLAPKRGFZMMM-YTMVLYRLSA-N 2 0 439.603 5.367 40 0 IKABRP C(=C\C[NH+](Cc1ccccc1)Cc1ccccc1)\C[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000004692022 556006310 /nfs/dbraw/zinc/00/63/10/556006310.db2.gz DROKKWZETPKKGN-YPKPFQOOSA-N 2 0 446.638 6.947 40 0 IKABRP c1ccc(C2=N[C@@](CC[NH+]3CCCCC3)(c3ccccc3)S[C@H]2C[NH+]2CCCCC2)cc1 ZINC000005496354 556056584 /nfs/dbraw/zinc/05/65/84/556056584.db2.gz SMXZOBMDDWDWME-XTEPFMGCSA-N 2 0 447.692 5.806 40 0 IKABRP [NH3+][C@H](CCCCCCCCCCCC[C@@H]([NH3+])C(=O)c1ccccc1)C(=O)c1ccccc1 ZINC000005759564 556064931 /nfs/dbraw/zinc/06/49/31/556064931.db2.gz YITBJFFBJDRKLW-CLJLJLNGSA-N 2 0 436.640 6.088 40 0 IKABRP CC[NH+](CC)CCC[C@H](C)[N@@H+](Cc1ccccc1)C[C@H](O)c1ccc(Br)cc1 ZINC000001700112 555709838 /nfs/dbraw/zinc/70/98/38/555709838.db2.gz WICROHNCQHELIX-RDPSFJRHSA-N 2 0 447.461 5.495 40 0 IKABRP CC1=C(CC[C@H](C)[N@H+](C)Cc2ccc(OCCC[NH+]3CCCC3)cc2)C(C)(C)CCC1 ZINC000001758948 555712690 /nfs/dbraw/zinc/71/26/90/555712690.db2.gz RBXOPQWTFVHNTK-DEOSSOPVSA-N 2 0 426.689 6.678 40 0 IKABRP c1ccc(C[NH+](CCCC[NH+](Cc2ccccc2)Cc2ccccc2)Cc2ccccc2)cc1 ZINC000005464760 556055567 /nfs/dbraw/zinc/05/55/67/556055567.db2.gz OCWIUCRMHBUFRM-UHFFFAOYSA-N 2 0 448.654 7.171 40 0 IKABRP c1ccc(C2=N[C@](CC[NH+]3CCCCC3)(c3ccccc3)S[C@@H]2C[NH+]2CCCCC2)cc1 ZINC000005496353 556056547 /nfs/dbraw/zinc/05/65/47/556056547.db2.gz SMXZOBMDDWDWME-IAPPQJPRSA-N 2 0 447.692 5.806 40 0 IKABRP Clc1ccc(C[NH+](Cc2ccc(Cl)c(Cl)c2)CC2CC[NH2+]CC2)cc1Cl ZINC000072203725 557340901 /nfs/dbraw/zinc/34/09/01/557340901.db2.gz ZQSPGABGWYAIDA-UHFFFAOYSA-N 2 0 432.222 6.302 40 0 IKABRP CC[N@H+](Cc1ccccc1-c1ccccc1OC)[C@H]1CCOC2(CC[NH+](C(C)C)CC2)C1 ZINC000257264360 569277454 /nfs/dbraw/zinc/27/74/54/569277454.db2.gz LUAZTSXFUMKERS-DEOSSOPVSA-N 2 0 436.640 5.606 40 0 IKABRP COc1ccc2[nH+]c3c(c(NCCC[NH+](CCC(C)C)CCC(C)C)c2c1)CCCC3 ZINC000001591943 555704923 /nfs/dbraw/zinc/70/49/23/555704923.db2.gz GSUAYAOUPHHXPJ-UHFFFAOYSA-N 2 0 425.661 6.318 40 0 IKABRP CC[NH+](CC)CCOc1ccc(C[N@H+](C)C[C@H](C)CCC2=C(C)CCCC2(C)C)cc1 ZINC000004683513 556006305 /nfs/dbraw/zinc/00/63/05/556006305.db2.gz MLQZBAKACJBTPP-HSZRJFAPSA-N 2 0 428.705 6.782 40 0 IKABRP CC[NH+](CC)CCCOc1ccc(C[N@H+](C)[C@H](C)CCC2=C(C)CCCC2(C)C)cc1 ZINC000004683511 556006326 /nfs/dbraw/zinc/00/63/26/556006326.db2.gz MTOLFROMMXNVAJ-XMMPIXPASA-N 2 0 428.705 6.924 40 0 IKABRP CCCC[NH+](CCCC)CC(C[NH+](CCCC)CCCC)OC(=O)Nc1ccccc1 ZINC000004778083 556011514 /nfs/dbraw/zinc/01/15/14/556011514.db2.gz MBSNCDFUFRHARJ-UHFFFAOYSA-N 2 0 433.681 6.408 40 0 IKABRP CC[NH+](CC)CC[C@@H](CNc1c(C)c[nH+]c2cc(Cl)ccc21)c1ccc(Cl)cc1 ZINC000008603357 556191023 /nfs/dbraw/zinc/19/10/23/556191023.db2.gz BEHRYSUQMOVSKT-IBGZPJMESA-N 2 0 430.423 6.778 40 0 IKABRP CC[NH+](CC)CCCOc1ccc(C[N@H+](C)[C@@H](C)CCC2=C(C)CCCC2(C)C)cc1 ZINC000008614550 556192283 /nfs/dbraw/zinc/19/22/83/556192283.db2.gz MTOLFROMMXNVAJ-DEOSSOPVSA-N 2 0 428.705 6.924 40 0 IKABRP CC[C@@H]1c2c(cc(OC)c(O)c2Oc2cc3c(cc2OC)CC[N@H+](C)[C@@H]3CC)CCN1C ZINC000036490799 556598151 /nfs/dbraw/zinc/59/81/51/556598151.db2.gz BOXBKGGQZPGMRE-WOJBJXKFSA-N 2 0 440.584 5.080 40 0 IKABRP Cc1ccc(Nc2cc(C)[nH+]c([C@@H]3CCCN(CC(=O)Nc4ccnn4C(C)C)C3)c2)cc1 ZINC000257312028 569278813 /nfs/dbraw/zinc/27/88/13/569278813.db2.gz UMDLYVUQQOMRCL-OAQYLSRUSA-N 2 0 446.599 5.038 40 0 IKABRP CC(C)CC[NH+](CCCNc1c2c([nH+]c3cccc(Cl)c31)CCCC2)CCC(C)C ZINC000001873689 555722298 /nfs/dbraw/zinc/72/22/98/555722298.db2.gz XIBRBFLOVLBTAB-UHFFFAOYSA-N 2 0 430.080 6.963 40 0 IKABRP CC1=C(CC[C@H](C)[NH2+]Cc2ccc(OCCC[NH+]3CCCCC3)cc2)C(C)(C)CCC1 ZINC000004683517 556006301 /nfs/dbraw/zinc/00/63/01/556006301.db2.gz UWMLOMPZZDUFEY-DEOSSOPVSA-N 2 0 426.689 6.726 40 0 IKABRP c1ccc(C2=N[C@](CC[NH+]3CCCCC3)(c3ccccc3)S[C@H]2C[NH+]2CCCCC2)cc1 ZINC000005496355 556056476 /nfs/dbraw/zinc/05/64/76/556056476.db2.gz SMXZOBMDDWDWME-XCZPVHLTSA-N 2 0 447.692 5.806 40 0 IKABRP CC[NH+](CC)CCOc1ccc(C[N@H+](C)C[C@@H](C)CCC2=C(C)CCCC2(C)C)cc1 ZINC000008612747 556191867 /nfs/dbraw/zinc/19/18/67/556191867.db2.gz MLQZBAKACJBTPP-QHCPKHFHSA-N 2 0 428.705 6.782 40 0 IKABRP CC[C@@H]1c2c(cc(OC)c(O)c2Oc2cc3c(cc2OC)CC[N@H+](C)[C@H]3CC)CCN1C ZINC000036490801 556598129 /nfs/dbraw/zinc/59/81/29/556598129.db2.gz BOXBKGGQZPGMRE-VQTJNVASSA-N 2 0 440.584 5.080 40 0 IKABRP CC1=C(CC[C@@H](C)C[NH2+]Cc2ccc(OCCC[NH+]3CCCCC3)cc2)C(C)(C)CCC1 ZINC000017148012 556670150 /nfs/dbraw/zinc/67/01/50/556670150.db2.gz DJXWAVCRKORMMK-XMMPIXPASA-N 2 0 440.716 6.974 40 0 IKABRP COc1ccc2[nH]cc(CC[NH2+][C@@H]3CC[N@H+](Cc4ccccc4)C[C@@H]3c3ccccc3)c2c1 ZINC000013563990 557354012 /nfs/dbraw/zinc/35/40/12/557354012.db2.gz LFBLAPKRGFZMMM-XRKRLSELSA-N 2 0 439.603 5.367 40 0 IKABRP CC[N@H+](Cc1ccccc1-c1ccccc1OC)[C@@H]1CCOC2(CC[NH+](C(C)C)CC2)C1 ZINC000257264361 569277381 /nfs/dbraw/zinc/27/73/81/569277381.db2.gz LUAZTSXFUMKERS-XMMPIXPASA-N 2 0 436.640 5.606 40 0 IKABRP CC[NH+](CC)CCC[C@@H](C)[NH2+]C[C@@H](O)c1cc(-c2ccc(Cl)cc2)nc2ccccc21 ZINC000001591940 555704930 /nfs/dbraw/zinc/70/49/30/555704930.db2.gz GWWCVFIERSZNLX-NIYFSFCBSA-N 2 0 440.031 5.689 40 0 IKABRP Cc1cc2ccccc2c[n+]1CCCCCCCCCC[n+]1cc2ccccc2cc1C ZINC000001665664 555708608 /nfs/dbraw/zinc/70/86/08/555708608.db2.gz CPSLIYYYVRMLCV-UHFFFAOYSA-N 2 0 426.648 7.006 40 0 IKABRP Cc1cc(NCCCCCCNc2cc(C)[n+](C)c3ccccc23)c2ccccc2[n+]1C ZINC000001699932 555709846 /nfs/dbraw/zinc/70/98/46/555709846.db2.gz MCTOQNFHXPLICO-UHFFFAOYSA-P 2 0 428.624 5.343 40 0 IKABRP c1ccc(C2=N[C@@](CC[NH+]3CCCCC3)(c3ccccc3)S[C@@H]2C[NH+]2CCCCC2)cc1 ZINC000005496352 556056576 /nfs/dbraw/zinc/05/65/76/556056576.db2.gz SMXZOBMDDWDWME-IXCJQBJRSA-N 2 0 447.692 5.806 40 0 IKABRP [NH3+][C@H](CCCCCCCCCCCC[C@H]([NH3+])C(=O)c1ccccc1)C(=O)c1ccccc1 ZINC000005759565 556064808 /nfs/dbraw/zinc/06/48/08/556064808.db2.gz YITBJFFBJDRKLW-WMPKNSHKSA-N 2 0 436.640 6.088 40 0 IKABRP CC1=C(CC[C@@H](C)[N@H+](C)Cc2ccc(OCCC[NH+]3CCCC3)cc2)C(C)(C)CCC1 ZINC000017148014 556670127 /nfs/dbraw/zinc/67/01/27/556670127.db2.gz RBXOPQWTFVHNTK-XMMPIXPASA-N 2 0 426.689 6.678 40 0 IKABRP