smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC[N+](CC)(Cc1ccccc1)C[C@@H](O)COc1cccc(OC[C@@H](O)C[N+](CC)(CC)Cc2ccccc2)c1	ZINC000095858137	717140222	/nfs/dbraw/zinc/14/02/22/717140222.db2.gz	VMLYIMGHPYHKRJ-MEKGRNQZSA-N	2	0	550.784	5.280	10	5		KKBERP
CCOC(=O)Nc1ccc2c3ccc(NC(=O)OCC)cc3[n+](CCC[N+](C)(CC)CC)c(-c3ccccc3)c2c1	ZINC000103592556	555452685	/nfs/dbraw/zinc/45/26/85/555452685.db2.gz	IDFUEWMQVOULMD-UHFFFAOYSA-P	2	0	558.723	6.961	10	5	in-vitro	KKBERP
CC(=O)O[C@H]1[C@@H]([N+]2(C)CCCCC2)C[C@@H]2[C@@H]3CCC4=C[C@@H](OC(C)=O)[C@@H]([NH+]5CCCCC5)C[C@@H]4[C@H]3CC[C@]21C	ZINC001082173595	717195890	/nfs/dbraw/zinc/19/58/90/717195890.db2.gz	KWOOLCGQPWNCEE-PZWKOKGOSA-N	2	0	541.797	5.496	10	5		KKBERP
CN1c2ccccc2SC1=CC=Cc1cc[n+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]2ccc(C=CC=C3Sc4ccccc4N3C)cc2)cc1	ZINC000087515707	717137520	/nfs/dbraw/zinc/13/75/20/717137520.db2.gz	FITLPWMOYIANJO-UHFFFAOYSA-N	4	0	747.135	8.354	10	5	in-vitro	KKBERP
CC(=O)O[C@H]1[C@@H]([N+]2(C)CCCCC2)C[C@@H]2[C@@H]3CCC4=C[C@@H](OC(C)=O)[C@H]([NH+]5CCCCC5)C[C@H]4[C@H]3CC[C@]21C	ZINC001082173594	717195941	/nfs/dbraw/zinc/19/59/41/717195941.db2.gz	KWOOLCGQPWNCEE-BWZZLTPOSA-N	2	0	541.797	5.496	10	5		KKBERP
CC(=O)O[C@@H]1[C@@H]([N+]2(C)CCCCC2)C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)[C@@H]([NH+]5CCCCC5)C[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118914376	571443786	/nfs/dbraw/zinc/44/37/86/571443786.db2.gz	BGSZAXLLHYERSY-ABOKAOKKSA-N	2	0	557.840	5.966	10	5	in-vitro	KKBERP
CC[N+](CC)(Cc1ccccc1)C[C@@H](O)COc1cccc(OC[C@H](O)C[N+](CC)(CC)Cc2ccccc2)c1	ZINC000095858138	717140161	/nfs/dbraw/zinc/14/01/61/717140161.db2.gz	VMLYIMGHPYHKRJ-ROJLCIKYSA-N	2	0	550.784	5.280	10	5		KKBERP
CC(=O)O[C@H]1C[C@@H]2CC[C@H]3[C@@H]4C[C@H]([N+]5(C)CCCCC5)[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C[C@@H]1[NH+]1CCCCC1	ZINC000118930784	717150274	/nfs/dbraw/zinc/15/02/74/717150274.db2.gz	VFOIZESKBJXLLL-OOJCLDBCSA-N	2	0	515.803	5.395	10	5		KKBERP
CC(=O)O[C@H]1[C@@H]([N+]2(C)CCCCC2)C[C@@H]2[C@H]3CC[C@H]4C[C@H](O)[C@@H]([NH+]5CCCCC5)C[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000256439214	717177191	/nfs/dbraw/zinc/17/71/91/717177191.db2.gz	KHTHYBVBGJQSIO-RSJUVZJGSA-N	2	0	515.803	5.395	10	5		KKBERP
COc1cc2c(cc1O)[C@H](Cc1ccc(O)c(Oc3ccc(C[C@@H]4c5cc(OC)c(OC)cc5CC[N+]4(C)C)cc3)c1)[N+](C)(C)CC2	ZINC000247635429	291545615	/nfs/dbraw/zinc/54/56/15/291545615.db2.gz	DHQVMBLXXYEWEX-SAIUNTKASA-P	2	0	640.821	6.749	10	5		KKBERP
CN1c2ccccc2OC1=CC=Cc1cc[n+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]2ccc(C=CC=C3Oc4ccccc4N3C)cc2)cc1	ZINC000087520169	717137499	/nfs/dbraw/zinc/13/74/99/717137499.db2.gz	SLTZZOSPGYEHBN-UHFFFAOYSA-N	4	0	714.999	7.417	10	5		KKBERP
CC(=O)O[C@H]1[C@@H]([N+]2(C)CCCCC2)C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H]([NH+]5CCCCC5)C[C@]4(C)[C@H]3CC[C@]12C	ZINC000135619008	717150856	/nfs/dbraw/zinc/15/08/56/717150856.db2.gz	KHTHYBVBGJQSIO-OOJCLDBCSA-N	2	0	515.803	5.395	10	5		KKBERP
C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c32)C1=O)CCCN1C(=O)c2cccc3cccc(c32)C1=O	ZINC000004490949	561695017	/nfs/dbraw/zinc/69/50/17/561695017.db2.gz	WNTBFLNHQQTHSU-UHFFFAOYSA-N	2	0	648.848	6.379	10	5	aggregator	KKBERP
CCC[N+](CCC[N+](C)(C)C)=c1cc(C=C2Sc3ccccc3N2C)c2ccccc2n1-c1ccccc1	ZINC000141013816	717152415	/nfs/dbraw/zinc/15/24/15/717152415.db2.gz	QNNSZVFFENKLGA-UHFFFAOYSA-N	2	0	524.778	6.970	10	5		KKBERP
CC(=O)O[C@H]1[C@@H]([N+]2(C)CCCCC2)C[C@@H]2[C@H]3CC[C@H]4C[C@H](O)[C@@H]([NH+]5CCCCC5)C[C@]4(C)[C@H]3CC[C@@]21C	ZINC000256439230	717177300	/nfs/dbraw/zinc/17/73/00/717177300.db2.gz	KHTHYBVBGJQSIO-WISUEFEWSA-N	2	0	515.803	5.395	10	5		KKBERP
CCOC(=O)Nc1ccc2c3ccc(NC(=O)OCC)cc3[n+](CCC[NH+](CC)CC)c(-c3ccccc3)c2c1	ZINC000072130475	553641722	/nfs/dbraw/zinc/64/17/22/553641722.db2.gz	DQIPLULBZCEFGJ-UHFFFAOYSA-O	2	0	543.688	6.816	10	5	in-vitro	KKBERP
COc1cc2c(cc1O)[C@@H](Cc1ccc(O)c(Oc3ccc(C[C@@H]4c5cc(OC)c(OC)cc5CC[N+]4(C)C)cc3)c1)[N+](C)(C)CC2	ZINC000247635418	291545651	/nfs/dbraw/zinc/54/56/51/291545651.db2.gz	DHQVMBLXXYEWEX-CZNDPXEESA-P	2	0	640.821	6.749	10	5		KKBERP
COc1ccc2nc3ccc4ccn(CC[NH+](C)CCCCC[N@@H+](C)CCn5ccc6ccc7nc8ccc(OC)cc8c7c6c5)cc4c3c2c1	ZINC000377807465	562895975	/nfs/dbraw/zinc/89/59/75/562895975.db2.gz	DLJHRGAAHYIUIQ-UHFFFAOYSA-N	2	0	678.881	8.750	10	5		KKBERP
CC(=O)O[C@@H]1[C@@H]([N+]2(C)CCCCC2)C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H]([NH+]5CCCCC5)C[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118914231	571443770	/nfs/dbraw/zinc/44/37/70/571443770.db2.gz	KHTHYBVBGJQSIO-DREGETLVSA-N	2	0	515.803	5.395	10	5	in-vitro	KKBERP
CC[N+](CC)(CCNC(=O)CCCCC(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl	ZINC000095858965	717140433	/nfs/dbraw/zinc/14/04/33/717140433.db2.gz	FPKBRLIEBNIPIR-UHFFFAOYSA-P	2	0	593.684	6.200	10	5		KKBERP
C[N+](C)(CCCNP(=O)(NCCC[N+](C)(C)Cc1ccccc1)Oc1ccccc1)Cc1ccccc1	ZINC000031771216	717120406	/nfs/dbraw/zinc/12/04/06/717120406.db2.gz	NGMZJEYRCFAQHF-UHFFFAOYSA-N	2	0	524.690	5.686	10	5		KKBERP
CN(CCCCCCCCCCN(C)C(=O)Oc1ccc([N+](C)(C)C)cc1)C(=O)Oc1ccc([N+](C)(C)C)cc1	ZINC000504753111	717183314	/nfs/dbraw/zinc/18/33/14/717183314.db2.gz	DIPOXAANFKBBFP-UHFFFAOYSA-N	2	0	556.792	6.762	10	5		KKBERP
CC[N+](CC)(Cc1ccccc1)C[C@H](O)COc1cccc(OC[C@@H](O)C[N+](CC)(CC)Cc2ccccc2)c1	ZINC000095858139	717140242	/nfs/dbraw/zinc/14/02/42/717140242.db2.gz	VMLYIMGHPYHKRJ-ACHIHNKUSA-N	2	0	550.784	5.280	10	5		KKBERP
C/C=C1/C[N@+]2(C)CC[C@@]34c5ccccc5N5C=C6[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(C)C/C7=C\C)c7ccccc7N7C=C([C@H]1C[C@@H]32)[C@]54O[C@@]679	ZINC000255208451	717171268	/nfs/dbraw/zinc/17/12/68/717171268.db2.gz	DWELRYDMYVJVSL-KMOAOGPPSA-N	2	0	596.819	6.104	10	5		KKBERP
CC(=O)O[C@H]1[C@@H]([N+]2(C)CCCCC2)C[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H]([NH+]5CCCCC5)C[C@]4(C)[C@H]3CC[C@@]21C	ZINC000256439236	717177156	/nfs/dbraw/zinc/17/71/56/717177156.db2.gz	KHTHYBVBGJQSIO-XYBQFQDXSA-N	2	0	515.803	5.395	10	5		KKBERP
CC(=O)O[C@H]1[C@@H]([N+]2(C)CCCCC2)C[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H]([NH+]5CCCCC5)C[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000256439219	717177175	/nfs/dbraw/zinc/17/71/75/717177175.db2.gz	KHTHYBVBGJQSIO-SEGNAXJPSA-N	2	0	515.803	5.395	10	5		KKBERP
CC(=O)O[C@H]1[C@@H]([N+]2(C)CCCCC2)C[C@@H]2[C@@H]3CCC4=C[C@@H](OC(C)=O)[C@H]([NH+]5CCCCC5)C[C@@H]4[C@H]3CC[C@]21C	ZINC001082173596	717195916	/nfs/dbraw/zinc/19/59/16/717195916.db2.gz	KWOOLCGQPWNCEE-QELSPKIGSA-N	2	0	541.797	5.496	10	5		KKBERP
COc1cc2c3c(c1O)Oc1ccc(cc1)C[C@H]1c4cc(c(OC)cc4CC[N@@H+]1C)Oc1cc(ccc1O)C[C@@H]3[N+](C)(C)CC2	ZINC000014953567	561746737	/nfs/dbraw/zinc/74/67/37/561746737.db2.gz	JFJZZMVDLULRGK-VMPREFPWSA-O	2	0	609.743	6.701	10	5	in-vitro	KKBERP
CC(C)(CN1C(=O)c2cccc3cccc(c32)C1=O)C[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O	ZINC000025987519	561764377	/nfs/dbraw/zinc/76/43/77/561764377.db2.gz	JUFKZJDUYOXXML-UHFFFAOYSA-N	2	0	626.842	5.862	10	5		KKBERP
COc1ccc2cc1Oc1cc3c(cc1OC)CC[N@@H+](C)[C@H]3Cc1ccc(cc1)Oc1c(OC)c(OC)cc3c1[C@@H](C2)[N+](C)(C)CC3	ZINC000056898772	717130560	/nfs/dbraw/zinc/13/05/60/717130560.db2.gz	GMAJRXOYQVZSRJ-IOWSJCHKSA-N	2	0	637.797	7.307	10	5	in-man	KKBERP
CC(=O)O[C@H]1[C@@H]([N+]2(C)CCCCC2)C[C@@H]2[C@H]3CC[C@@H]4C[C@H](OC(C)=O)[C@@H]([NH+]5CCCCC5)C[C@]4(C)[C@H]3CC[C@@]21C	ZINC000257350964	717177858	/nfs/dbraw/zinc/17/78/58/717177858.db2.gz	BGSZAXLLHYERSY-IDFXBYOCSA-N	2	0	557.840	5.966	10	5		KKBERP
C[N+](CCN(CCN(CC[NH+](Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1	ZINC000159521271	717154610	/nfs/dbraw/zinc/15/46/10/717154610.db2.gz	BQOMRNIDXZYZSU-UHFFFAOYSA-N	2	0	702.023	9.540	10	5		KKBERP
C/C=C1/C[N@+]2(C)CC[C@@]34c5ccccc5N5C=C6[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(C)C/C7=C/C)c7ccccc7N7C=C([C@H]1C[C@@H]32)[C@]54O[C@@]679	ZINC000255208452	717171177	/nfs/dbraw/zinc/17/11/77/717171177.db2.gz	DWELRYDMYVJVSL-TUHIATKQSA-N	2	0	596.819	6.104	10	5	in-vitro	KKBERP
COc1cc2c3c(c1O)Oc1ccc(cc1)CC1c4cc(c(OC)cc4CC[N@@H+]1C)Oc1cc(ccc1O)CC3[N+](C)(C)CC2	ZINC000014953564	561746707	/nfs/dbraw/zinc/74/67/07/561746707.db2.gz	JFJZZMVDLULRGK-WDYNHAJCSA-O	2	0	609.743	6.701	10	5	in-vitro	KKBERP
COc1cc2c3c(c1O)Oc1cc4c(cc1OC)CC[N@@H+](C)[C@H]4Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@H]3[N+](C)(C)CC2	ZINC000030726926	717119508	/nfs/dbraw/zinc/11/95/08/717119508.db2.gz	MRNNKFDOEWDVRD-URLMMPGGSA-O	2	0	609.743	6.701	10	5	in-vitro	KKBERP