smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(N2CC[NH+]([C@@H](CNC(=O)C(=O)NCCN3CCOCC3)c3ccco3)CC2)cc1	ZINC000009828972	555526911	/nfs/dbraw/zinc/52/69/11/555526911.db2.gz	MNGUHFOKXYCORL-QFIPXVFZSA-N	1	2	485.585	0.716	50	10		JCCALO
COc1ccc(N2CC[NH+]([C@H](CNC(=O)C(=O)NCCN3CCOCC3)c3ccco3)CC2)cc1	ZINC000009828973	555527258	/nfs/dbraw/zinc/52/72/58/555527258.db2.gz	MNGUHFOKXYCORL-JOCHJYFZSA-N	1	2	485.585	0.716	50	10		JCCALO
COc1ccc(N2CCN(Cc3nc4c(c(=O)[nH]c(=O)n4C)n3CC[NH+]3CCOCC3)CC2)cc1	ZINC000012530241	555999979	/nfs/dbraw/zinc/99/99/79/555999979.db2.gz	KKRDOPYYOVGFFP-UHFFFAOYSA-N	1	2	483.573	0.086	50	10		JCCALO
COc1ccc(N2CC[NH+]([C@@H](CNC(=O)C(=O)NCCN3CCOCC3)c3cccnc3)CC2)cc1	ZINC000016953837	556184654	/nfs/dbraw/zinc/18/46/54/556184654.db2.gz	KPSNXEPGDCZSJM-DEOSSOPVSA-N	1	2	496.612	0.518	50	10		JCCALO
COc1ccc(N2CC[NH+]([C@H](CNC(=O)C(=O)NCCN3CCOCC3)c3cccnc3)CC2)cc1	ZINC000016953839	556184743	/nfs/dbraw/zinc/18/47/43/556184743.db2.gz	KPSNXEPGDCZSJM-XMMPIXPASA-N	1	2	496.612	0.518	50	10		JCCALO
C[NH+]1CCN(NC=C2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)CC1	ZINC000017196629	556238497	/nfs/dbraw/zinc/23/84/97/556238497.db2.gz	QGUHEKCABAOHER-JLHYYAGUSA-N	1	2	455.256	0.714	50	10		JCCALO
O=C1NC(=O)N(c2ccc(I)cc2)C(=O)C1=CNCCN1CC[NH2+]CC1	ZINC000019372444	556347360	/nfs/dbraw/zinc/34/73/60/556347360.db2.gz	BVQVAJMGIGTETB-SDNWHVSQSA-N	1	2	469.283	0.253	50	10		JCCALO
O=C1NC(=O)N(c2ccc(I)cc2)C(=O)C1=CNCC[NH+]1CCOCC1	ZINC000020025411	555603349	/nfs/dbraw/zinc/60/33/49/555603349.db2.gz	HNDCDOPWUNCXNH-SDNWHVSQSA-N	1	2	470.267	0.680	50	10		JCCALO
COc1cc(N2C(=O)C(=CNCC[NH+]3CCOCC3)C(=O)NC2=S)cc(OC)c1OC	ZINC000020477129	522629120	/nfs/dbraw/zinc/62/91/20/522629120.db2.gz	MZHYTQNQHMXIQQ-WYMLVPIESA-N	1	2	450.517	0.266	50	10		JCCALO
COc1ccc(N2CCN(Cc3nc4c(c(=O)n(C)c(=O)n4C)n3CC[NH+]3CCOCC3)CC2)cc1	ZINC000022460919	524428603	/nfs/dbraw/zinc/42/86/03/524428603.db2.gz	ZRQKXSBGMHRRHQ-UHFFFAOYSA-N	1	2	497.600	0.097	50	10		JCCALO
COc1ccc(N2CC[NH+](CCNC(=O)c3cc4c(s3)n(C)c(=O)n(C)c4=O)CC2)cc1	ZINC000064950359	524424755	/nfs/dbraw/zinc/42/47/55/524424755.db2.gz	ZPSHCEYRMQTZJY-UHFFFAOYSA-N	1	2	457.556	0.859	50	10		JCCALO
COC(=O)Cc1c(C)c2ccc(O)c(C[NH+]3CCN(S(=O)(=O)N(C)C)CC3)c2oc1=O	ZINC000095472776	569723686	/nfs/dbraw/zinc/72/36/86/569723686.db2.gz	PBQAGJKNPXSTOL-UHFFFAOYSA-N	1	2	453.517	0.447	50	10		JCCALO
COc1ccc(N2CC[NH+](Cc3coc(=O)c(CN4CCN(S(C)(=O)=O)CC4)c3O)CC2)cc1	ZINC000101373993	569795030	/nfs/dbraw/zinc/79/50/30/569795030.db2.gz	RVYBPEPIOXMDGY-UHFFFAOYSA-N	1	2	492.598	0.753	50	10		JCCALO
CN1C(=O)NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@H]2C[N@H+](C)CCN32)C1=O	ZINC000245326824	570064871	/nfs/dbraw/zinc/06/48/71/570064871.db2.gz	LSCVYZYIZZVVHZ-UZGISAJGSA-N	1	2	481.469	0.605	50	10		JCCALO
CN1C(=O)NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@H]2C[N@@H+](C)CCN32)C1=O	ZINC000245326824	570064869	/nfs/dbraw/zinc/06/48/69/570064869.db2.gz	LSCVYZYIZZVVHZ-UZGISAJGSA-N	1	2	481.469	0.605	50	10		JCCALO
CN1C(=O)C(=CNc2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@H]2C[N@H+](C)CCN32)C(=O)NC1=S	ZINC000245326916	570064867	/nfs/dbraw/zinc/06/48/67/570064867.db2.gz	NDYVPNKEDWKTGQ-UZGISAJGSA-N	1	2	497.537	0.340	50	10		JCCALO
CN1C(=O)C(=CNc2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@H]2C[N@@H+](C)CCN32)C(=O)NC1=S	ZINC000245326916	570064865	/nfs/dbraw/zinc/06/48/65/570064865.db2.gz	NDYVPNKEDWKTGQ-UZGISAJGSA-N	1	2	497.537	0.340	50	10		JCCALO
COc1ccc2c3c(n(NC(=O)C[C@@H]4[NH2+]CCNC4=O)c(=O)c2c1OC)-c1ccccc1C3=O	ZINC000824519417	1069860673	/nfs/dbraw/zinc/86/06/73/1069860673.db2.gz	GFBLXWRIQSNETJ-HNNXBMFYSA-N	1	2	462.462	0.778	50	10		JCCALO
COc1ccc2c3c(n(NC(=O)C[C@H]4[NH2+]CCNC4=O)c(=O)c2c1OC)-c1ccccc1C3=O	ZINC000824519426	1069861057	/nfs/dbraw/zinc/86/10/57/1069861057.db2.gz	GFBLXWRIQSNETJ-OAHLLOKOSA-N	1	2	462.462	0.778	50	10		JCCALO