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)CC[C@H](C)[NH+]1CCC([NH+]2CCC(C(=O)NCc3cccnc3)CC2)CC1	ZINC000012307818	518589331	/nfs/dbraw/zinc/58/93/31/518589331.db2.gz	RIQFAJAAVDRRQX-FQEVSTJZSA-N	2	0	398.595	3.619	50	30		GHEARP
C[C@H](C#N)Oc1ccc(C[NH2+]Cc2ccccc2C[N@H+]2C[C@@H](C)O[C@@H](C)C2)cc1	ZINC000237622808	570944812	/nfs/dbraw/zinc/94/48/12/570944812.db2.gz	CTPDYSKTKRYXHO-AQNXPRMDSA-N	2	0	393.531	3.876	50	30		GHEARP
C=C(C)C[N@@H+](C)Cc1ccc(OC[C@H](O)C[NH+]2CCCCCCC2)c(OC)c1	ZINC000012714745	518589820	/nfs/dbraw/zinc/58/98/20/518589820.db2.gz	YQIHLXTXHXIGFV-OAQYLSRUSA-N	2	0	390.568	3.709	50	30		GHEARP
C=C(C)C[N@@H+](C)Cc1ccc(OC[C@@H](O)C[NH+](C)C2CCCCC2)c(OC)c1	ZINC000012591875	570237776	/nfs/dbraw/zinc/23/77/76/570237776.db2.gz	ISFJEZTVFRHGCT-NRFANRHFSA-N	2	0	390.568	3.707	50	30		GHEARP
C=C(C)C[N@@H+](C)Cc1ccc(OC)c(OC[C@@H](O)C[NH+](C)Cc2ccccc2)c1	ZINC000012716256	518588626	/nfs/dbraw/zinc/58/86/26/518588626.db2.gz	IMABOIFELHXIBJ-QFIPXVFZSA-N	2	0	398.547	3.575	50	30		GHEARP
C[N@@H+]1CCC[C@@H](C[NH+](CCc2ccccc2)Cc2ccc(C#CCCO)cc2)C1	ZINC000011815680	523812506	/nfs/dbraw/zinc/81/25/06/523812506.db2.gz	DJDBCODKAZHSBU-AREMUKBSSA-N	2	0	390.571	3.807	50	30		GHEARP
C=CCCC(=O)N(CCC[NH+](C)C)CC1CC[NH+](C2Cc3ccccc3C2)CC1	ZINC000012453239	570237801	/nfs/dbraw/zinc/23/78/01/570237801.db2.gz	PGIOCAUFNZGYJV-UHFFFAOYSA-N	2	0	397.607	3.612	50	30		GHEARP
C=CC[N@H+](Cc1ccc(F)cc1)Cc1cccc(-c2nc(CC[NH3+])cc(=O)[nH]2)c1	ZINC000023505873	518781763	/nfs/dbraw/zinc/78/17/63/518781763.db2.gz	NHRRDJPDERZJFL-UHFFFAOYSA-N	2	0	392.478	3.678	50	30		GHEARP
C[N@H+](C[C@H](O)COc1cccc(C[NH+]2CCC(C)(C#N)CC2)c1)C1CCCCC1	ZINC000095505598	523097537	/nfs/dbraw/zinc/09/75/37/523097537.db2.gz	CMAXZNJSWDXWCU-QFIPXVFZSA-N	2	0	399.579	3.816	50	30		GHEARP
C=C(C)CC[C@@H](C)[NH+]1CCC([NH+]2CCC(C(=O)NCc3ccccn3)CC2)CC1	ZINC000011938637	570234642	/nfs/dbraw/zinc/23/46/42/570234642.db2.gz	WPLBDFLWSRYDLC-HXUWFJFHSA-N	2	0	398.595	3.619	50	30		GHEARP
C[N@H+](C[C@H](O)COc1ccccc1C[NH+]1CCC(C)(C#N)CC1)C1CCCCC1	ZINC000095528288	571091939	/nfs/dbraw/zinc/09/19/39/571091939.db2.gz	HSSBPHBXRBQNPX-QFIPXVFZSA-N	2	0	399.579	3.816	50	30		GHEARP
C=C(C)CC[C@H](C)[NH+]1CCC([NH+]2CCC(C(=O)NCc3ccccn3)CC2)CC1	ZINC000011938636	570234500	/nfs/dbraw/zinc/23/45/00/570234500.db2.gz	WPLBDFLWSRYDLC-FQEVSTJZSA-N	2	0	398.595	3.619	50	30		GHEARP
C=CC[NH+](CC=C)Cc1cccc(OC[C@H](O)C[N@@H+]2CCc3ccccc3C2)c1	ZINC000012583148	858928304	/nfs/dbraw/zinc/92/83/04/858928304.db2.gz	GDSDLJZTWLDQCK-XMMPIXPASA-N	2	0	392.543	3.659	50	30		GHEARP
C=C(C)C[N@@H+](C)Cc1ccc(OC[C@H](O)C[NH+](C)C2CCCCC2)c(OC)c1	ZINC000012591881	570237586	/nfs/dbraw/zinc/23/75/86/570237586.db2.gz	ISFJEZTVFRHGCT-OAQYLSRUSA-N	2	0	390.568	3.707	50	30		GHEARP
C=CCCC(=O)N(CC[NH+]1CCCCC1)C[C@H]1CCC[N@@H+](C2CCCC2)C1	ZINC000012594250	859447800	/nfs/dbraw/zinc/44/78/00/859447800.db2.gz	DRGBJAZJZKWUBX-NRFANRHFSA-N	2	0	375.601	3.922	50	30		GHEARP
CC(C)[N@H+](CCCSCC#N)C[C@@H]1CCC[NH+](CCCSCC#N)C1	ZINC000095979975	860731536	/nfs/dbraw/zinc/73/15/36/860731536.db2.gz	XNRUGOYRQCCMBK-LJQANCHMSA-N	2	0	382.643	3.703	50	30		GHEARP
C[N@H+](C[C@@H](O)COc1ccccc1C[NH+]1CCC(C)(C#N)CC1)C1CCCCC1	ZINC000095528287	571092016	/nfs/dbraw/zinc/09/20/16/571092016.db2.gz	HSSBPHBXRBQNPX-JOCHJYFZSA-N	2	0	399.579	3.816	50	30		GHEARP
C=CCOc1ccc(C[N@H+]2CCCN(C)C3(CC[NH+](C)CC3)C2)cc1CC=C	ZINC000067967255	519034660	/nfs/dbraw/zinc/03/46/60/519034660.db2.gz	GZTYUXCZJKOTRZ-UHFFFAOYSA-N	2	0	383.580	3.582	50	30		GHEARP
C=C(C)CC[C@@H](C)[NH+]1CCC([NH+]2CCC(C(=O)NCc3cccnc3)CC2)CC1	ZINC000012307819	518589453	/nfs/dbraw/zinc/58/94/53/518589453.db2.gz	RIQFAJAAVDRRQX-HXUWFJFHSA-N	2	0	398.595	3.619	50	30		GHEARP
C=CCCC(=O)N(CC[NH+]1CCCCC1)C[C@@H]1CCC[N@@H+](C2CCCC2)C1	ZINC000012594245	859448049	/nfs/dbraw/zinc/44/80/49/859448049.db2.gz	DRGBJAZJZKWUBX-OAQYLSRUSA-N	2	0	375.601	3.922	50	30		GHEARP
C=CC[NH+](CC=C)Cc1ccc(OC[C@H](O)C[N@@H+](C)Cc2ccccc2)cc1	ZINC000015062805	570246874	/nfs/dbraw/zinc/24/68/74/570246874.db2.gz	BRHHNBGIJOYTIW-HSZRJFAPSA-N	2	0	380.532	3.732	50	30		GHEARP
C[C@H](C#N)Oc1ccc(C[NH2+]Cc2ccccc2C[NH+]2C[C@H](C)O[C@@H](C)C2)cc1	ZINC000237622840	570944438	/nfs/dbraw/zinc/94/44/38/570944438.db2.gz	CTPDYSKTKRYXHO-AABGKKOBSA-N	2	0	393.531	3.876	50	30		GHEARP
C=C(C)C[N@@H+](C)Cc1ccc(OC[C@@H](O)C[NH+]2CCCCCCC2)c(OC)c1	ZINC000012714742	518589480	/nfs/dbraw/zinc/58/94/80/518589480.db2.gz	YQIHLXTXHXIGFV-NRFANRHFSA-N	2	0	390.568	3.709	50	30		GHEARP
Cc1ccc(C[NH+]2CCC(C[N@@H+](C)Cc3ccc(C#CCCO)cc3)CC2)o1	ZINC000012304214	524438407	/nfs/dbraw/zinc/43/84/07/524438407.db2.gz	LAMFMIFJSKIAJS-UHFFFAOYSA-N	2	0	380.532	3.666	50	30		GHEARP
C=CC[NH+](CC=C)Cc1cccc(OC[C@@H](O)C[N@@H+]2CCc3ccccc3C2)c1	ZINC000012583152	858928087	/nfs/dbraw/zinc/92/80/87/858928087.db2.gz	GDSDLJZTWLDQCK-DEOSSOPVSA-N	2	0	392.543	3.659	50	30		GHEARP
C[C@@H](C#N)Oc1ccc(C[NH2+]Cc2ccccc2C[N@H+]2C[C@@H](C)O[C@@H](C)C2)cc1	ZINC000237622742	570944469	/nfs/dbraw/zinc/94/44/69/570944469.db2.gz	CTPDYSKTKRYXHO-SLFFLAALSA-N	2	0	393.531	3.876	50	30		GHEARP
O=C(C[n+]1ccc(-c2cc[n+](CC(=O)c3ccccc3)cc2)cc1)c1ccccc1	ZINC000004551475	527194307	/nfs/dbraw/zinc/19/43/07/527194307.db2.gz	SBESQPUNVCCIBT-UHFFFAOYSA-N	2	0	394.474	3.694	50	30		GHEARP
C=C(C)C[N@@H+](C)Cc1ccc(OC)c(OC[C@H](O)C[NH+](C)Cc2ccccc2)c1	ZINC000012716260	518588524	/nfs/dbraw/zinc/58/85/24/518588524.db2.gz	IMABOIFELHXIBJ-JOCHJYFZSA-N	2	0	398.547	3.575	50	30		GHEARP
C=CC[NH+](CC=C)Cc1ccc(OC[C@@H](O)C[N@@H+](C)Cc2ccccc2)cc1	ZINC000015062806	570246153	/nfs/dbraw/zinc/24/61/53/570246153.db2.gz	BRHHNBGIJOYTIW-QHCPKHFHSA-N	2	0	380.532	3.732	50	30		GHEARP
C[N@@H+]1CCC[C@H](C[NH+](CCc2ccccc2)Cc2ccc(C#CCCO)cc2)C1	ZINC000011815679	523840158	/nfs/dbraw/zinc/84/01/58/523840158.db2.gz	DJDBCODKAZHSBU-SANMLTNESA-N	2	0	390.571	3.807	50	30		GHEARP
CC(C)[Si](C#CC[NH+]1CCCCC1)(C#CC[NH+]1CCCCC1)c1ccccc1	ZINC000169794438	212112406	/nfs/dbraw/zinc/11/24/06/212112406.db2.gz	CCHIRTFXCGFNGI-UHFFFAOYSA-N	2	0	392.663	3.809	50	30		GHEARP
C[C@H](C#N)Oc1ccc(C[NH2+]Cc2ccccc2C[NH+]2C[C@@H](C)O[C@H](C)C2)cc1	ZINC000408512835	231048233	/nfs/dbraw/zinc/04/82/33/231048233.db2.gz	CTPDYSKTKRYXHO-VAMGGRTRSA-N	2	0	393.531	3.876	50	30		GHEARP
C[N@H+](C[C@@H](O)COc1cccc(C[NH+]2CCC(C)(C#N)CC2)c1)C1CCCCC1	ZINC000095505597	523024294	/nfs/dbraw/zinc/02/42/94/523024294.db2.gz	CMAXZNJSWDXWCU-JOCHJYFZSA-N	2	0	399.579	3.816	50	30		GHEARP
CC(C)[N@H+](CCCSCC#N)C[C@H]1CCC[NH+](CCCSCC#N)C1	ZINC000095979976	860731705	/nfs/dbraw/zinc/73/17/05/860731705.db2.gz	XNRUGOYRQCCMBK-IBGZPJMESA-N	2	0	382.643	3.703	50	30		GHEARP