smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COCC[N@@H+]1C[C@@H](C)[C@]2(C1)COCC[NH+](Cc1cccc(C#N)c1)C2	ZINC000096202378	442078714	/nfs/dbraw/zinc/07/87/14/442078714.db2.gz	LERFXFQUKOFQBM-XLIONFOSSA-N	2	2	343.471	1.975	40	30		EDEBLP
COCC[N@H+]1C[C@@H](C)[C@]2(C1)COCC[NH+](Cc1cccc(C#N)c1)C2	ZINC000096202378	442078720	/nfs/dbraw/zinc/07/87/20/442078720.db2.gz	LERFXFQUKOFQBM-XLIONFOSSA-N	2	2	343.471	1.975	40	30		EDEBLP
COCC[NH+]1C[C@@H](C)[C@]2(C1)COCC[N@H+](Cc1cccc(C#N)c1)C2	ZINC000096202378	442078722	/nfs/dbraw/zinc/07/87/22/442078722.db2.gz	LERFXFQUKOFQBM-XLIONFOSSA-N	2	2	343.471	1.975	40	30		EDEBLP
COCC[NH+]1C[C@@H](C)[C@]2(C1)COCC[N@@H+](Cc1cccc(C#N)c1)C2	ZINC000096202378	442078726	/nfs/dbraw/zinc/07/87/26/442078726.db2.gz	LERFXFQUKOFQBM-XLIONFOSSA-N	2	2	343.471	1.975	40	30		EDEBLP
C=CCOc1c(Cl)cc(C[NH2+]CC[NH2+]C[C@H](C)O)cc1OC	ZINC000022076680	212276682	/nfs/dbraw/zinc/27/66/82/212276682.db2.gz	RJJOPESNYFHVOI-LBPRGKRZSA-N	2	2	328.840	1.973	40	30		EDEBLP
CC/[NH+]=C1/O[C@@]2(CN1CC(C)C)CN(Cc1[nH]cc[nH+]1)CC[C@@H]2O	ZINC000257247378	443126101	/nfs/dbraw/zinc/12/61/01/443126101.db2.gz	IYTPOXZRISSZDD-ILCKISKLSA-N	2	2	335.452	1.079	40	30		EDEBLP
CC/[NH+]=C1/O[C@@]2(CN1CC(C)C)C[N@H+](Cc1c[nH]nc1C)CC[C@@H]2O	ZINC000257329258	443150116	/nfs/dbraw/zinc/15/01/16/443150116.db2.gz	XJCKXHNMYKBMHN-BBAHXNKTSA-N	2	2	349.479	1.388	40	30		EDEBLP
CC/[NH+]=C1/O[C@@]2(CN1CC(C)C)C[N@@H+](Cc1c[nH]nc1C)CC[C@@H]2O	ZINC000257329258	443150119	/nfs/dbraw/zinc/15/01/19/443150119.db2.gz	XJCKXHNMYKBMHN-BBAHXNKTSA-N	2	2	349.479	1.388	40	30		EDEBLP
C#CC[N@@H+](C)C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2CNC(=O)c1ccccc1	ZINC000020503925	560093647	/nfs/dbraw/zinc/09/36/47/560093647.db2.gz	JYXJODRFZNJPKW-GBESFXJTSA-N	2	2	325.456	1.692	40	30	biogenic,in-vitro	EDEBLP
C#CC[N@H+](C)C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2CNC(=O)c1ccccc1	ZINC000020503925	560093649	/nfs/dbraw/zinc/09/36/49/560093649.db2.gz	JYXJODRFZNJPKW-GBESFXJTSA-N	2	2	325.456	1.692	40	30	biogenic,in-vitro	EDEBLP
C#CC[NH+](C)C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CNC(=O)c1ccccc1	ZINC000020503925	560093650	/nfs/dbraw/zinc/09/36/50/560093650.db2.gz	JYXJODRFZNJPKW-GBESFXJTSA-N	2	2	325.456	1.692	40	30	biogenic,in-vitro	EDEBLP
C[NH+](C)Cc1cc(CC2([NH2+]Cc3ccc(C#N)cc3)COC2)no1	ZINC000067897790	215246258	/nfs/dbraw/zinc/24/62/58/215246258.db2.gz	OEXFJBJOMXOILL-UHFFFAOYSA-N	2	2	326.400	1.709	40	30	biogenic,in-vitro	EDEBLP
CN1C[C@@]2(CC[N@@H+](C3CCOCC3)C[C@@H]2O)O/C1=[NH+]\c1ccccc1	ZINC000257267887	443127100	/nfs/dbraw/zinc/12/71/00/443127100.db2.gz	MJGKWSYYUVPYIH-JJORHNJLSA-N	2	2	345.443	1.621	40	30		EDEBLP
CN1C[C@@]2(CC[N@H+](C3CCOCC3)C[C@@H]2O)O/C1=[NH+]\c1ccccc1	ZINC000257267887	443127102	/nfs/dbraw/zinc/12/71/02/443127102.db2.gz	MJGKWSYYUVPYIH-JJORHNJLSA-N	2	2	345.443	1.621	40	30		EDEBLP
COCC[N@@H+]1CC[C@@]2(C1)COCC[NH+](Cc1cccc(C#N)c1)C2	ZINC000096201978	442077272	/nfs/dbraw/zinc/07/72/72/442077272.db2.gz	IGVIDTUKIBIGGS-IBGZPJMESA-N	2	2	329.444	1.729	40	30		EDEBLP
COCC[N@H+]1CC[C@@]2(C1)COCC[NH+](Cc1cccc(C#N)c1)C2	ZINC000096201978	442077276	/nfs/dbraw/zinc/07/72/76/442077276.db2.gz	IGVIDTUKIBIGGS-IBGZPJMESA-N	2	2	329.444	1.729	40	30		EDEBLP
COCC[NH+]1CC[C@@]2(C1)COCC[N@H+](Cc1cccc(C#N)c1)C2	ZINC000096201978	442077279	/nfs/dbraw/zinc/07/72/79/442077279.db2.gz	IGVIDTUKIBIGGS-IBGZPJMESA-N	2	2	329.444	1.729	40	30		EDEBLP
COCC[NH+]1CC[C@@]2(C1)COCC[N@@H+](Cc1cccc(C#N)c1)C2	ZINC000096201978	442077282	/nfs/dbraw/zinc/07/72/82/442077282.db2.gz	IGVIDTUKIBIGGS-IBGZPJMESA-N	2	2	329.444	1.729	40	30		EDEBLP
C[N@@H+]1[C@H](Cn2cncn2)C[C@@H]2C[NH+](Cc3cccc(C#N)c3)CC[C@@H]21	ZINC000096185608	442059252	/nfs/dbraw/zinc/05/92/52/442059252.db2.gz	POJHJIMOXVHIJY-QYZOEREBSA-N	2	2	336.443	1.745	40	30		EDEBLP
C[N@H+]1[C@H](Cn2cncn2)C[C@@H]2C[NH+](Cc3cccc(C#N)c3)CC[C@@H]21	ZINC000096185608	442059254	/nfs/dbraw/zinc/05/92/54/442059254.db2.gz	POJHJIMOXVHIJY-QYZOEREBSA-N	2	2	336.443	1.745	40	30		EDEBLP
C[NH+]1[C@H](Cn2cncn2)C[C@@H]2C[N@H+](Cc3cccc(C#N)c3)CC[C@@H]21	ZINC000096185608	442059256	/nfs/dbraw/zinc/05/92/56/442059256.db2.gz	POJHJIMOXVHIJY-QYZOEREBSA-N	2	2	336.443	1.745	40	30		EDEBLP
C[NH+]1[C@H](Cn2cncn2)C[C@@H]2C[N@@H+](Cc3cccc(C#N)c3)CC[C@@H]21	ZINC000096185608	442059258	/nfs/dbraw/zinc/05/92/58/442059258.db2.gz	POJHJIMOXVHIJY-QYZOEREBSA-N	2	2	336.443	1.745	40	30		EDEBLP
C=CC[NH+]1CCN(c2nc(N)c3cc(OC)c(OC)cc3[nH+]2)CC1	ZINC000000002016	440794304	/nfs/dbraw/zinc/79/43/04/440794304.db2.gz	HSIPLPKNLDWHSE-UHFFFAOYSA-N	2	2	329.404	1.537	40	30	in-man	EDEBLP
COCC[N@@H+]1CCC[C@@H]1CNC(=O)N1CCC[C@H](c2[nH]cc[nH+]2)C1	ZINC000329424779	444575125	/nfs/dbraw/zinc/57/51/25/444575125.db2.gz	GORFUKMZFZTXGJ-LSDHHAIUSA-N	2	2	335.452	1.614	40	30		EDEBLP
COCC[N@H+]1CCC[C@@H]1CNC(=O)N1CCC[C@H](c2[nH]cc[nH+]2)C1	ZINC000329424779	444575129	/nfs/dbraw/zinc/57/51/29/444575129.db2.gz	GORFUKMZFZTXGJ-LSDHHAIUSA-N	2	2	335.452	1.614	40	30		EDEBLP
C=CC[N@@H+]1C[C@@H]2C[NH+](Cc3cnn(C)c3)CCC[C@]2(C(=O)OCC)C1	ZINC000096055972	442003863	/nfs/dbraw/zinc/00/38/63/442003863.db2.gz	BEXFKWLOSWBIFU-HKUYNNGSSA-N	2	2	346.475	1.683	40	30		EDEBLP
C=CC[N@H+]1C[C@@H]2C[NH+](Cc3cnn(C)c3)CCC[C@]2(C(=O)OCC)C1	ZINC000096055972	442003865	/nfs/dbraw/zinc/00/38/65/442003865.db2.gz	BEXFKWLOSWBIFU-HKUYNNGSSA-N	2	2	346.475	1.683	40	30		EDEBLP
C=CC[NH+]1C[C@@H]2C[N@H+](Cc3cnn(C)c3)CCC[C@]2(C(=O)OCC)C1	ZINC000096055972	442003869	/nfs/dbraw/zinc/00/38/69/442003869.db2.gz	BEXFKWLOSWBIFU-HKUYNNGSSA-N	2	2	346.475	1.683	40	30		EDEBLP
C=CC[NH+]1C[C@@H]2C[N@@H+](Cc3cnn(C)c3)CCC[C@]2(C(=O)OCC)C1	ZINC000096055972	442003871	/nfs/dbraw/zinc/00/38/71/442003871.db2.gz	BEXFKWLOSWBIFU-HKUYNNGSSA-N	2	2	346.475	1.683	40	30		EDEBLP
C[NH+](C)Cc1cc(=O)n2c(n1)C[N@@H+](Cc1cccc(C#N)c1)CCC2	ZINC000096197539	442072090	/nfs/dbraw/zinc/07/20/90/442072090.db2.gz	CZBPMJKEBSMIOH-UHFFFAOYSA-N	2	2	337.427	1.582	40	30		EDEBLP
C[NH+](C)Cc1cc(=O)n2c(n1)C[N@H+](Cc1cccc(C#N)c1)CCC2	ZINC000096197539	442072094	/nfs/dbraw/zinc/07/20/94/442072094.db2.gz	CZBPMJKEBSMIOH-UHFFFAOYSA-N	2	2	337.427	1.582	40	30		EDEBLP