smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=C(C)C[N@@H+](CC)Cc1c(C(=O)N2CC[NH+](C3CCCCC3)CC2)nc2ccccn21	ZINC000055227396	518599758	/nfs/dbraw/zinc/59/97/58/518599758.db2.gz	OVCSCWHTWIHBTJ-UHFFFAOYSA-N	2	0	423.605	3.823	50	30		HHEARP
C=CC[NH+](CC=C)Cc1ccc(OC[C@@H](O)C[N@H+](C)C2CCCCC2)c(OC)c1	ZINC000012573567	962295456	/nfs/dbraw/zinc/29/54/56/962295456.db2.gz	AZPSJKYVKNPHAY-QFIPXVFZSA-N	2	0	402.579	3.873	50	30		HHEARP
C=CCN(CC=C)C(=O)[C@H]1CCC[N@@H+](C2CC[NH+](C3Cc4ccccc4C3)CC2)C1	ZINC000012744958	568996332	/nfs/dbraw/zinc/99/63/32/568996332.db2.gz	CSQSCMRWJXYBEE-QHCPKHFHSA-N	2	0	407.602	3.531	50	30		HHEARP
C#CC[N@@H+](Cc1ccc(OC)c(OC[C@@H](O)C[NH+]2CCCCC2)c1)C1CCCCC1	ZINC000015078121	962651337	/nfs/dbraw/zinc/65/13/37/962651337.db2.gz	LUADRUPEUQBEGJ-QHCPKHFHSA-N	2	0	414.590	3.689	50	30		HHEARP
C=CCC(O)(CC=C)C[NH2+]Cc1cccc(OC[C@@H](O)C[N@@H+](C)C2CCCCC2)c1	ZINC000012430839	568994951	/nfs/dbraw/zinc/99/49/51/568994951.db2.gz	XIMQAVUPQGTNFF-QHCPKHFHSA-N	2	0	416.606	3.664	50	30		HHEARP
COc1ccccc1CC[N@@H+]1CCC[C@@H](C[NH+](C)Cc2ccc(C#CCCO)cc2)C1	ZINC000014964835	962614637	/nfs/dbraw/zinc/61/46/37/962614637.db2.gz	AUFJYPOUMIDWPF-VWLOTQADSA-N	2	0	420.597	3.816	50	30		HHEARP
COc1ccc(CC[N@@H+]2CCC[C@@H](C[NH+](C)Cc3ccc(C#CCCO)cc3)C2)cc1	ZINC000055211614	523949838	/nfs/dbraw/zinc/94/98/38/523949838.db2.gz	WXGGJWDSPPORQJ-SANMLTNESA-N	2	0	420.597	3.816	50	30		HHEARP
C=CCC(O)(CC=C)C[NH2+]Cc1ccccc1OC[C@H](O)C[N@@H+](C)C1CCCCC1	ZINC000012020334	568992993	/nfs/dbraw/zinc/99/29/93/568992993.db2.gz	KSTNGLZDSDDAAK-HSZRJFAPSA-N	2	0	416.606	3.664	50	30		HHEARP
C=CCN(CC=C)C(=O)[C@@H]1CCC[N@@H+](C2CC[NH+](C3Cc4ccccc4C3)CC2)C1	ZINC000012744956	568996245	/nfs/dbraw/zinc/99/62/45/568996245.db2.gz	CSQSCMRWJXYBEE-HSZRJFAPSA-N	2	0	407.602	3.531	50	30		HHEARP
C=CCOc1ccccc1C[N@@H+](C[C@H]1CCCO1)CC1CC[NH+](CCOC)CC1	ZINC000015077761	962651664	/nfs/dbraw/zinc/65/16/64/962651664.db2.gz	CFNVQHDRDCFCNO-HSZRJFAPSA-N	2	0	402.579	3.591	50	30		HHEARP
C=CC[NH+](CC=C)Cc1ccc(OC)c(OC[C@@H](O)C[N@H+](C)Cc2ccccc2)c1	ZINC000012302586	568994346	/nfs/dbraw/zinc/99/43/46/568994346.db2.gz	HLXVLYHLDJSRDJ-QHCPKHFHSA-N	2	0	410.558	3.741	50	30		HHEARP
C=CC[NH+](CC=C)Cc1ccc(OC)c(OC[C@H](O)C[NH+]2CCCCCCC2)c1	ZINC000015074818	568749247	/nfs/dbraw/zinc/74/92/47/568749247.db2.gz	RWSVMEBVJSUWPB-JOCHJYFZSA-N	2	0	402.579	3.875	50	30		HHEARP
C=CCC(O)(CC=C)C[NH2+]Cc1cccc(OC[C@H](O)C[N@@H+](C)C2CCCCC2)c1	ZINC000012430838	568994977	/nfs/dbraw/zinc/99/49/77/568994977.db2.gz	XIMQAVUPQGTNFF-HSZRJFAPSA-N	2	0	416.606	3.664	50	30		HHEARP
C=C(C)C[N@@H+](CC)Cc1ccc(OC)c(OC[C@H](O)C[NH+](C)Cc2ccccc2)c1	ZINC000012207735	560891873	/nfs/dbraw/zinc/89/18/73/560891873.db2.gz	FWEZOTIDPHFNEI-HSZRJFAPSA-N	2	0	412.574	3.965	50	30		HHEARP
C=C(C)CC[C@H](C)[NH+]1CCC(Oc2cc(C(=O)NCC[NH+](C)C)ccc2OC)CC1	ZINC000011844349	568992373	/nfs/dbraw/zinc/99/23/73/568992373.db2.gz	UHCUPEOBSABLPB-IBGZPJMESA-N	2	0	417.594	3.575	50	30		HHEARP
C=CC[NH+](CC=C)Cc1ccc(OC)c(OC[C@H](O)C[N@H+](C)Cc2ccccc2)c1	ZINC000012302587	568994257	/nfs/dbraw/zinc/99/42/57/568994257.db2.gz	HLXVLYHLDJSRDJ-HSZRJFAPSA-N	2	0	410.558	3.741	50	30		HHEARP
C=CCC1(CC=C)CCC[N@H+]1Cc1ccccc1OC[C@@H](O)C[NH+]1CCSCC1	ZINC000015074567	962649955	/nfs/dbraw/zinc/64/99/55/962649955.db2.gz	DEHBWJJECYFUNW-QFIPXVFZSA-N	2	0	416.631	3.962	50	30		HHEARP
C[N@@H+](Cc1ccc(C#CCCO)cc1)CC1CC[NH+](CCc2cccc(F)c2)CC1	ZINC000011775150	568992321	/nfs/dbraw/zinc/99/23/21/568992321.db2.gz	BTJKAVPEDMTIAW-UHFFFAOYSA-N	2	0	408.561	3.946	50	30		HHEARP
N#Cc1c2c(c(NCc3ccccc3)nc1NCC[NH3+])C[N@@H+](C1CCCCC1)CC2	ZINC000013786625	558869378	/nfs/dbraw/zinc/86/93/78/558869378.db2.gz	GBFOIAUZUMEESS-UHFFFAOYSA-N	2	0	404.562	3.627	50	30		HHEARP
C=C(C)CC[C@@H](C)[NH+]1CCC(Oc2cccc(C(=O)N(C)CC[NH+](C)C)c2)CC1	ZINC000011818560	568992491	/nfs/dbraw/zinc/99/24/91/568992491.db2.gz	HQKCQGKTVLTNOO-HXUWFJFHSA-N	2	0	401.595	3.908	50	30		HHEARP
C=CC[NH+](CC=C)Cc1ccc(OC)c(OC[C@@H](O)C[NH+]2CCCCCCC2)c1	ZINC000015074817	568749347	/nfs/dbraw/zinc/74/93/47/568749347.db2.gz	RWSVMEBVJSUWPB-QFIPXVFZSA-N	2	0	402.579	3.875	50	30		HHEARP
COc1ccccc1CC[N@@H+]1CCC[C@H](C[NH+](C)Cc2ccc(C#CCCO)cc2)C1	ZINC000014964839	962615269	/nfs/dbraw/zinc/61/52/69/962615269.db2.gz	AUFJYPOUMIDWPF-RUZDIDTESA-N	2	0	420.597	3.816	50	30		HHEARP
C=CCC1(CC=C)CCC[N@H+]1Cc1ccccc1OC[C@H](O)C[NH+]1CCSCC1	ZINC000015074566	962649552	/nfs/dbraw/zinc/64/95/52/962649552.db2.gz	DEHBWJJECYFUNW-JOCHJYFZSA-N	2	0	416.631	3.962	50	30		HHEARP
C=CCOc1ccccc1C[N@@H+](C[C@@H]1CCCO1)CC1CC[NH+](CCOC)CC1	ZINC000015077759	962651654	/nfs/dbraw/zinc/65/16/54/962651654.db2.gz	CFNVQHDRDCFCNO-QHCPKHFHSA-N	2	0	402.579	3.591	50	30		HHEARP
C=CCOc1ccccc1C[N@H+]1CCC[C@@H](CCC(=O)N(C)C2CC[NH+](C)CC2)C1	ZINC000011706998	568992174	/nfs/dbraw/zinc/99/21/74/568992174.db2.gz	HERWYPDHMSMIGU-NRFANRHFSA-N	2	0	413.606	3.796	50	30		HHEARP
C=CCOc1ccccc1C[N@H+]1CCC[C@H](CCC(=O)N(C)C2CC[NH+](C)CC2)C1	ZINC000011707006	568992298	/nfs/dbraw/zinc/99/22/98/568992298.db2.gz	HERWYPDHMSMIGU-OAQYLSRUSA-N	2	0	413.606	3.796	50	30		HHEARP
COc1ccccc1CC[NH+]1CCC(C[N@H+](C)Cc2ccc(C#CCCO)cc2)CC1	ZINC000011874162	962205057	/nfs/dbraw/zinc/20/50/57/962205057.db2.gz	SUAHVKSAGHOLCD-UHFFFAOYSA-N	2	0	420.597	3.816	50	30		HHEARP
COc1ccc(CC[N@@H+]2CCC[C@H](C[NH+](C)Cc3ccc(C#CCCO)cc3)C2)cc1	ZINC000055211615	523948606	/nfs/dbraw/zinc/94/86/06/523948606.db2.gz	WXGGJWDSPPORQJ-AREMUKBSSA-N	2	0	420.597	3.816	50	30		HHEARP
C=CC[NH+](CC=C)Cc1ccc(OC[C@H](O)C[N@H+](C)C2CCCCC2)c(OC)c1	ZINC000012573571	962294871	/nfs/dbraw/zinc/29/48/71/962294871.db2.gz	AZPSJKYVKNPHAY-JOCHJYFZSA-N	2	0	402.579	3.873	50	30		HHEARP
C#CC[N@@H+](Cc1ccc(OC)c(OC[C@H](O)C[NH+]2CCCCC2)c1)C1CCCCC1	ZINC000015078123	962651627	/nfs/dbraw/zinc/65/16/27/962651627.db2.gz	LUADRUPEUQBEGJ-HSZRJFAPSA-N	2	0	414.590	3.689	50	30		HHEARP
C=C(C)CC[C@@H](C)[NH+]1CCC(Oc2cc(C(=O)NCC[NH+](C)C)ccc2OC)CC1	ZINC000011844350	568992465	/nfs/dbraw/zinc/99/24/65/568992465.db2.gz	UHCUPEOBSABLPB-LJQANCHMSA-N	2	0	417.594	3.575	50	30		HHEARP
COc1ccc(CC[NH+]2CCC(C[N@H+](C)Cc3ccc(C#CCCO)cc3)CC2)cc1	ZINC000012204231	568993761	/nfs/dbraw/zinc/99/37/61/568993761.db2.gz	LOFRQWDSVMMGKH-UHFFFAOYSA-N	2	0	420.597	3.816	50	30		HHEARP
C=C(C)CC[C@H](C)[NH+]1CCC(Oc2cccc(C(=O)N(C)CC[NH+](C)C)c2)CC1	ZINC000011818559	568992681	/nfs/dbraw/zinc/99/26/81/568992681.db2.gz	HQKCQGKTVLTNOO-FQEVSTJZSA-N	2	0	401.595	3.908	50	30		HHEARP
C=CCC(O)(CC=C)C[NH2+]Cc1ccccc1OC[C@@H](O)C[N@@H+](C)C1CCCCC1	ZINC000012020342	568993087	/nfs/dbraw/zinc/99/30/87/568993087.db2.gz	KSTNGLZDSDDAAK-QHCPKHFHSA-N	2	0	416.606	3.664	50	30		HHEARP
C=C(C)C[N@@H+](CC)Cc1ccc(OC)c(OC[C@@H](O)C[NH+](C)Cc2ccccc2)c1	ZINC000012207728	560891827	/nfs/dbraw/zinc/89/18/27/560891827.db2.gz	FWEZOTIDPHFNEI-QHCPKHFHSA-N	2	0	412.574	3.965	50	30		HHEARP