smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C(NCCCC[N@H+]1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1)c1cccc(-c2ccccc2)c1	ZINC000042784589	562087752	/nfs/dbraw/zinc/08/77/52/562087752.db2.gz	DIRSMSWHIVFUOZ-UHFFFAOYSA-N	1	0	532.584	5.150	1	70		KKIFRO
CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[N@@H+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C	ZINC000160938076	562849105	/nfs/dbraw/zinc/84/91/05/562849105.db2.gz	DCJXJZRHLYXSCU-RVQIHLDWSA-N	1	0	654.896	5.478	1	70		KKIFRO
CC(C)[C@@H]1NC(=O)c2cc3ccccc3cc2OCCCOc2ccc(cc2)C[C@@H]([C@H](O)C[N@@H+]2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)NC1=O	ZINC000160937475	562849102	/nfs/dbraw/zinc/84/91/02/562849102.db2.gz	ZABNQKMXHNVFGT-JAJWOXGNSA-N	1	0	726.959	5.639	1	70		KKIFRO
COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(N5CC[C@H]([NH+](C)C)C5)nc4)c3c2)cc(Cl)c1O	ZINC000217916402	562877747	/nfs/dbraw/zinc/87/77/47/562877747.db2.gz	ADXBIXRBXINJHI-QFIPXVFZSA-N	1	0	558.082	6.141	1	70		KKIFRO
CC[NH+](CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3cc(-c4csc(-c5ccccc5)n4)ccc32)c1C	ZINC000218196471	562877844	/nfs/dbraw/zinc/87/78/44/562877844.db2.gz	HLJVUCQIIHAUDE-ULJHMMPZSA-N	1	0	539.705	5.986	1	70		KKIFRO
CCC[N@H+](CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@@H]1CCc2c(cccc2OS(=O)(=O)C(F)(F)F)C1	ZINC000014299684	561739439	/nfs/dbraw/zinc/73/94/39/561739439.db2.gz	ASINOPIKMGWLQS-HHHXNRCGSA-N	1	0	588.692	6.362	1	70		KKIFRO
Cc1nnc(-c2ccc(-c3ccc(C(=O)NCCCC[N@@H+]4CCc5ccc(OS(=O)(=O)C(F)(F)F)cc5C4)cc3)cc2)o1	ZINC000043649668	562650657	/nfs/dbraw/zinc/65/06/57/562650657.db2.gz	OXRRNHYMIXLDFY-UHFFFAOYSA-N	1	0	614.646	5.509	1	70		KKIFRO
O=C(NCCCC[N@H+]1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1)c1ccc(-c2ccccc2)cc1	ZINC000043781013	562650849	/nfs/dbraw/zinc/65/08/49/562650849.db2.gz	MUBFHRQVIYYBCR-UHFFFAOYSA-N	1	0	532.584	5.150	1	70		KKIFRO
O=S(=O)(Oc1ccc2oc(-c3ccccc3)cc2c1CN1CCC([NH+]2CCCCC2)CC1)C(F)(F)F	ZINC000169349611	562862649	/nfs/dbraw/zinc/86/26/49/562862649.db2.gz	HOPZOUXJGNCYTP-UHFFFAOYSA-N	1	0	522.589	5.779	1	70		KKIFRO
COc1ccccc1-c1c2nc(Nc3cc(C)c(N4CC[C@@H]([NH+](C)C)C4)cc3OC(C)C)ncc2sc1C(N)=O	ZINC000217658007	562877698	/nfs/dbraw/zinc/87/76/98/562877698.db2.gz	MSPKZWJUTCZYAR-LJQANCHMSA-N	1	0	560.724	5.445	1	70		KKIFRO
CCC[N@H+](CCCCN1C(=O)CC2(CCCC2)CC1=O)[C@@H]1CCc2c(F)ccc(OS(=O)(=O)C(F)(F)F)c2C1	ZINC000036187813	562050899	/nfs/dbraw/zinc/05/08/99/562050899.db2.gz	WRNGQBSCUWORIS-LJQANCHMSA-N	1	0	576.653	5.113	1	70		KKIFRO
Cc1cc(C(=O)NCCCC[N@@H+]2CCc3ccc(OS(=O)(=O)C(F)(F)F)cc3C2)ccc1-c1ccccc1	ZINC000042784686	562087743	/nfs/dbraw/zinc/08/77/43/562087743.db2.gz	JTAWXZPSQGLYQG-UHFFFAOYSA-N	1	0	546.611	5.459	1	70		KKIFRO
Cc1ccc(C[NH+]2CCCCC2)cc1NC(=O)c1ccc(Nc2ncc(F)c(-c3ccc(OC(F)(F)F)cc3)n2)cc1	ZINC000217355465	562877504	/nfs/dbraw/zinc/87/75/04/562877504.db2.gz	JYPZIRLUWVVGHC-UHFFFAOYSA-N	1	0	579.598	7.472	1	70		KKIFRO
CC[NH+](CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4nc(-c5ccccc5)cs4)cc32)c1C	ZINC000217392709	562877547	/nfs/dbraw/zinc/87/75/47/562877547.db2.gz	FJVZKYGVDZJXPJ-ULJHMMPZSA-N	1	0	539.705	5.986	1	70		KKIFRO
O=C(NCCCC[N@H+]1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1)c1ccc(-c2ccc(N3CCCC3=O)cc2)cc1	ZINC000043692901	562650771	/nfs/dbraw/zinc/65/07/71/562650771.db2.gz	LQMXUNHATCSENV-UHFFFAOYSA-N	1	0	615.674	5.277	1	70		KKIFRO
CC[NH+](CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4ccc(-c5ccccc5)o4)cc32)c1C	ZINC000217481327	562877559	/nfs/dbraw/zinc/87/75/59/562877559.db2.gz	INIZIXMSCYUGHA-PLRJNAJWSA-N	1	0	522.649	6.123	1	70		KKIFRO
CC[NH+](CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4cnn(-c5ccccc5)c4)cc32)c1C	ZINC000218128591	562877804	/nfs/dbraw/zinc/87/78/04/562877804.db2.gz	CTMPAXTZRLKTKT-ONUIUJJFSA-N	1	0	522.653	5.049	1	70		KKIFRO
CCC[N@H+](CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@H]1CCc2c(cccc2OS(=O)(=O)C(F)(F)F)C1	ZINC000014299685	561739511	/nfs/dbraw/zinc/73/95/11/561739511.db2.gz	ASINOPIKMGWLQS-MHZLTWQESA-N	1	0	588.692	6.362	1	70		KKIFRO
O=C(/C=C/c1ccc2ccccc2c1)NCCCC[N@H+]1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1	ZINC000043099978	562645932	/nfs/dbraw/zinc/64/59/32/562645932.db2.gz	YFRPYRGBQBMLTB-XYOKQWHBSA-N	1	0	532.584	5.036	1	70		KKIFRO
CC(=O)c1ccc(-c2ccc(C(=O)NCCCC[N@@H+]3CCc4ccc(OS(=O)(=O)C(F)(F)F)cc4C3)cc2)cc1	ZINC000044005114	562651383	/nfs/dbraw/zinc/65/13/83/562651383.db2.gz	JBETURIRTKWRDW-UHFFFAOYSA-N	1	0	574.621	5.353	1	70		KKIFRO
CC[NH+](CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3c2cccc3-c2csc(-c3ccccc3)n2)c1C	ZINC000218175111	562877859	/nfs/dbraw/zinc/87/78/59/562877859.db2.gz	ZEZLVTQGCAGEQM-ULJHMMPZSA-N	1	0	539.705	5.986	1	70		KKIFRO
C[N@@H+]1CCc2cccc3c2[C@H]1Cc1cccc(-c2c(OS(=O)(=O)C(F)(F)F)cccc2OS(=O)(=O)C(F)(F)F)c1-3	ZINC000036248252	562052339	/nfs/dbraw/zinc/05/23/39/562052339.db2.gz	PNFSZBQKXYOEES-GOSISDBHSA-N	1	0	607.550	5.563	1	70		KKIFRO
Cc1ccccc1-c1ccc(C(=O)NCCCC[N@@H+]2CCc3ccc(OS(=O)(=O)C(F)(F)F)cc3C2)cc1	ZINC000042784631	562087749	/nfs/dbraw/zinc/08/77/49/562087749.db2.gz	ZLRJVNFLDHERMS-UHFFFAOYSA-N	1	0	546.611	5.459	1	70		KKIFRO
COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(N5CC[C@@H]([NH+](C)C)C5)nc4)c3c2)cc(Cl)c1O	ZINC000217916314	562877755	/nfs/dbraw/zinc/87/77/55/562877755.db2.gz	ADXBIXRBXINJHI-JOCHJYFZSA-N	1	0	558.082	6.141	1	70		KKIFRO
CC(C)C1=C(C(=O)N2[C@H](C)CC[C@H]2C(=O)N2CC[NH2+]C3(CC3)C2)SC2=N[C@@](C)(c3ccc(Cl)nc3)[C@@H](c3ccc(Cl)c(F)c3)N21	ZINC000218046694	562877824	/nfs/dbraw/zinc/87/78/24/562877824.db2.gz	FZPRQVYQBJKIQG-KERGWKIMSA-N	1	0	671.670	6.114	1	70		KKIFRO
CC[NH+](CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(C4CCN(c5ccccc5)CC4)cc32)c1C	ZINC000218174639	562877867	/nfs/dbraw/zinc/87/78/67/562877867.db2.gz	FLHCHKRRLCEHFJ-HFTWOUSFSA-N	1	0	539.724	5.580	1	70		KKIFRO
CCC[N@H+](CCCCN1C(=O)CC2(CCCC2)CC1=O)[C@H]1CCc2c(F)ccc(OS(=O)(=O)C(F)(F)F)c2C1	ZINC000036187817	562050912	/nfs/dbraw/zinc/05/09/12/562050912.db2.gz	WRNGQBSCUWORIS-IBGZPJMESA-N	1	0	576.653	5.113	1	70		KKIFRO
Cc1ccc(CN2CC[NH+](C)CC2)cc1NC(=O)c1ccc(Nc2ncc(F)c(-c3ccc(OC(F)(F)F)cc3)n2)cc1	ZINC000217355255	562877526	/nfs/dbraw/zinc/87/75/26/562877526.db2.gz	KBKJGUSEDYFZNE-UHFFFAOYSA-N	1	0	594.613	6.233	1	70		KKIFRO
COc1ccccc1-c1c2nc(Nc3cc(C)c(N4CC[C@H]([NH+](C)C)C4)cc3OC(C)C)ncc2sc1C(N)=O	ZINC000217657910	562877724	/nfs/dbraw/zinc/87/77/24/562877724.db2.gz	MSPKZWJUTCZYAR-IBGZPJMESA-N	1	0	560.724	5.445	1	70		KKIFRO
CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(C[NH+](C)C)c3)c(Oc3ccccc3C(F)(F)F)s2)cc1	ZINC000217757676	562877703	/nfs/dbraw/zinc/87/77/03/562877703.db2.gz	WMVDKGLFKYCPKZ-UHFFFAOYSA-N	1	0	603.688	6.658	1	70		KKIFRO
CC(C)C1=C(C(=O)N2[C@H](C)CC[C@H]2C(=O)N2CC3(CC3)[NH2+]C[C@@H]2C)SC2=N[C@@](C)(c3ccc(Cl)nc3)[C@@H](c3ccc(Cl)c(F)c3)N21	ZINC000217773060	562877779	/nfs/dbraw/zinc/87/77/79/562877779.db2.gz	KUZMUIBQNCSWPP-BYJYTBDMSA-N	1	0	685.697	6.502	1	70		KKIFRO
CC1(C)CC[C@]2(C(=O)NCC[NH+]3CCCCC3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6c[nH]nc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	ZINC000218089519	562877834	/nfs/dbraw/zinc/87/78/34/562877834.db2.gz	WDVXCAUCLKNXMU-RXLVGJJOSA-N	1	0	588.925	7.827	1	70		KKIFRO
Cc1ccc(CN2CC[NH+](C)CC2)cc1NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(-c3ccc(OC(F)(F)F)cc3)n2)cc1	ZINC000217353163	562877506	/nfs/dbraw/zinc/87/75/06/562877506.db2.gz	XOXPZBOIVPQGPU-UHFFFAOYSA-N	1	0	644.620	7.113	1	70		KKIFRO
CC[NH+](CC)Cc1ccc(C)c(NC(=O)c2ccc(Nc3nccc(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1	ZINC000217338246	562877523	/nfs/dbraw/zinc/87/75/23/562877523.db2.gz	QNJQGWBZYKJWJK-UHFFFAOYSA-N	1	0	549.597	7.188	1	70		KKIFRO
CC[NH+](CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4ccc(-c5ccccc5)s4)cc32)c1C	ZINC000217464831	562877554	/nfs/dbraw/zinc/87/75/54/562877554.db2.gz	ONLMMWAGPVUXHD-PLRJNAJWSA-N	1	0	538.717	6.591	1	70		KKIFRO
CC1(C)CC[C@]2(C(=O)NCC[NH+]3CCCCC3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cnoc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	ZINC000218111420	562877808	/nfs/dbraw/zinc/87/78/08/562877808.db2.gz	CLAUVZJFZOVHIE-RXLVGJJOSA-N	1	0	589.909	8.092	1	70		KKIFRO