smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[N@@H+]1CCCC12CCN(C(=O)/C=C\c1cccc(C#N)c1)CC2	ZINC000222184410	426581877	/nfs/dbraw/zinc/58/18/77/426581877.db2.gz	NDPIPZRWAIUUHT-SREVYHEPSA-N	1	0	309.413	2.658	30	30		DFECRO
C=CCN(Cc1ccccn1)c1cc([C@@H]2CCC[NH2+]C2)ncn1	ZINC000067472939	518788697	/nfs/dbraw/zinc/78/86/97/518788697.db2.gz	QLHKEMLJIFSOEE-OAHLLOKOSA-N	1	0	309.417	2.531	30	30		DFECRO
C[C@H](CC#N)[NH2+]C[C@H](c1cccc(Cl)c1)N1CCOCC1	ZINC000067406444	526218261	/nfs/dbraw/zinc/21/82/61/526218261.db2.gz	RZNXWGXYBWAQLJ-CZUORRHYSA-N	1	0	307.825	2.605	30	30		DFECRO
C[C@H]1CC[C@H](CO)C[N@@H+]1Cc1cn(C)nc1-c1ccc(C#N)cc1	ZINC000095995525	426386162	/nfs/dbraw/zinc/38/61/62/426386162.db2.gz	OOSWRCTZQLKEDS-HOCLYGCPSA-N	1	0	324.428	2.552	30	30		DFECRO
CC[C@@H](C)N(CC#Cc1ccccc1)C(=O)CC1=CC[NH2+]CC1	ZINC000055370221	522067131	/nfs/dbraw/zinc/06/71/31/522067131.db2.gz	IPRLCFUNAPMIRJ-QGZVFWFLSA-N	1	0	310.441	2.975	30	30		DFECRO
C=CCn1cc(C[N@@H+]2CC[C@@](O)(c3ccccc3C)C2)c(C)n1	ZINC000055271890	425892534	/nfs/dbraw/zinc/89/25/34/425892534.db2.gz	KVGGGEFPAXIRLV-IBGZPJMESA-N	1	0	311.429	2.779	30	30		DFECRO
CC[C@H](C)N(CC#Cc1ccccc1)C(=O)CC1=CC[NH2+]CC1	ZINC000055370222	523924455	/nfs/dbraw/zinc/92/44/55/523924455.db2.gz	IPRLCFUNAPMIRJ-KRWDZBQOSA-N	1	0	310.441	2.975	30	30		DFECRO
O=C(C[N+]12CCC(CC1)[C@H](CO)C2)C12CC3CC(CC(C3)C1)C2	ZINC000005613008	425625281	/nfs/dbraw/zinc/62/52/81/425625281.db2.gz	MQVCXWVXTXZMIY-GRCSFXLMSA-N	1	0	318.481	2.621	30	30		DFECRO
C[C@@H]1CC[C@@H](CO)C[N@@H+]1Cc1cn(C)nc1-c1ccc(C#N)cc1	ZINC000095995526	426385742	/nfs/dbraw/zinc/38/57/42/426385742.db2.gz	OOSWRCTZQLKEDS-GDBMZVCRSA-N	1	0	324.428	2.552	30	30		DFECRO
C=CCn1cc(C[N@@H+]2CC[C@](O)(c3ccccc3C)C2)c(C)n1	ZINC000055271892	425892736	/nfs/dbraw/zinc/89/27/36/425892736.db2.gz	KVGGGEFPAXIRLV-LJQANCHMSA-N	1	0	311.429	2.779	30	30		DFECRO
C[C@H]1CC[C@@H](CO)C[N@@H+]1Cc1cn(C)nc1-c1ccc(C#N)cc1	ZINC000095995527	426386401	/nfs/dbraw/zinc/38/64/01/426386401.db2.gz	OOSWRCTZQLKEDS-GOEBONIOSA-N	1	0	324.428	2.552	30	30		DFECRO
O=C(C[N+]12CCC(CC1)[C@@H](CO)C2)C12CC3CC(CC(C3)C1)C2	ZINC000005613009	425625995	/nfs/dbraw/zinc/62/59/95/425625995.db2.gz	MQVCXWVXTXZMIY-XKXGGZGMSA-N	1	0	318.481	2.621	30	30		DFECRO
CC(C)=CCN1C(=O)[C@H]2CC[C@@H]1C[N@@H+](Cc1cccc(C#N)c1)C2	ZINC000091663458	193086839	/nfs/dbraw/zinc/08/68/39/193086839.db2.gz	CHQDGMGHOJRLMY-RBUKOAKNSA-N	1	0	323.440	2.947	30	30		DFECRO
C[C@@H]1CC[C@H](CO)C[N@@H+]1Cc1cn(C)nc1-c1ccc(C#N)cc1	ZINC000095995524	426385910	/nfs/dbraw/zinc/38/59/10/426385910.db2.gz	OOSWRCTZQLKEDS-ZBFHGGJFSA-N	1	0	324.428	2.552	30	30		DFECRO
CC[NH+]=C(NCCc1c(C)noc1C)N1CCc2ccccc21	ZINC000097013717	257272146	/nfs/dbraw/zinc/27/21/46/257272146.db2.gz	QCXWMPCKWAIQOO-UHFFFAOYSA-N	1	0	312.417	2.862	30	30		DFECRO
C[C@@H](CC#N)[NH2+]C[C@H](c1cccc(Cl)c1)N1CCOCC1	ZINC000067406442	524340505	/nfs/dbraw/zinc/34/05/05/524340505.db2.gz	RZNXWGXYBWAQLJ-XJKSGUPXSA-N	1	0	307.825	2.605	30	30		DFECRO
C=CCN(Cc1ccccn1)c1cc([C@H]2CCC[NH2+]C2)ncn1	ZINC000067472940	518788329	/nfs/dbraw/zinc/78/83/29/518788329.db2.gz	QLHKEMLJIFSOEE-HNNXBMFYSA-N	1	0	309.417	2.531	30	30		DFECRO