smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCC[NH2+][C@@H]1CC(=S)N2C[C@@H]3CCC[N@@H+]4CCC[C@H]([C@H]2C1)[C@H]34	ZINC000064559419	184299801	/nfs/dbraw/zinc/29/98/01/184299801.db2.gz	SXQICJLLTTTZCA-UJHHCITNSA-N	2	1	321.534	2.651	1	0		DFAFMP
CCc1[nH+]c(-c2ccccc2)n2cc(N3CC[NH2+]CC3)ccc12	ZINC000072176407	191070295	/nfs/dbraw/zinc/07/02/95/191070295.db2.gz	JTZKJXSPRHRGPU-UHFFFAOYSA-N	2	1	306.413	2.973	1	0		DFAFMP
Cc1[nH+]ccn1CC1(O)CC[NH+](Cc2c[nH]c3ccccc23)CC1	ZINC000019287956	182112575	/nfs/dbraw/zinc/11/25/75/182112575.db2.gz	MAWLFRMYCBKVKQ-UHFFFAOYSA-N	2	1	324.428	2.700	2	0		DFAFMP
COc1cc2c(cc1OC)[C@H]1C[C@H]([NH3+])[C@@H](CC(C)C)C[N@@H+]1CC2	ZINC000145443005	186037509	/nfs/dbraw/zinc/03/75/09/186037509.db2.gz	HTTGVFNTQCNCHU-BHYGNILZSA-N	2	1	318.461	2.996	1	0		DFAFMP
COc1cc2c(cc1OC)[C@H]1C[C@H]([NH3+])[C@@H](CC(C)C)C[N@H+]1CC2	ZINC000145443005	186037511	/nfs/dbraw/zinc/03/75/11/186037511.db2.gz	HTTGVFNTQCNCHU-BHYGNILZSA-N	2	1	318.461	2.996	1	0		DFAFMP
[NH2+]=C(Nc1ccc2c(c1)CCN2[C@@H]1CC[NH2+]C1)c1cccs1	ZINC000095563333	185379852	/nfs/dbraw/zinc/37/98/52/185379852.db2.gz	BRSFLOUTQGEAHB-CQSZACIVSA-N	2	1	312.442	2.910	1	0		DFAFMP
COc1cc2c(cc1OC)[C@H]1C[C@@H]([NH3+])[C@@H](CC(C)C)C[N@@H+]1CC2	ZINC000090528860	185300784	/nfs/dbraw/zinc/30/07/84/185300784.db2.gz	HTTGVFNTQCNCHU-USXIJHARSA-N	2	1	318.461	2.996	1	0		DFAFMP
COc1cc2c(cc1OC)[C@H]1C[C@@H]([NH3+])[C@@H](CC(C)C)C[N@H+]1CC2	ZINC000090528860	185300785	/nfs/dbraw/zinc/30/07/85/185300785.db2.gz	HTTGVFNTQCNCHU-USXIJHARSA-N	2	1	318.461	2.996	1	0		DFAFMP
CC[N@@H+](CCOC)C[C@H]1CCC[NH+](C2Cc3ccccc3C2)C1	ZINC000020455698	182219266	/nfs/dbraw/zinc/21/92/66/182219266.db2.gz	DMWWQLNFSALCOF-QGZVFWFLSA-N	2	1	316.489	2.834	2	0		DFAFMP
CC[NH+](CCOC)C[C@H]1CCC[N@@H+](C2Cc3ccccc3C2)C1	ZINC000020455698	182219268	/nfs/dbraw/zinc/21/92/68/182219268.db2.gz	DMWWQLNFSALCOF-QGZVFWFLSA-N	2	1	316.489	2.834	2	0		DFAFMP
CC[NH+](CCOC)C[C@H]1CCC[N@H+](C2Cc3ccccc3C2)C1	ZINC000020455698	182219269	/nfs/dbraw/zinc/21/92/69/182219269.db2.gz	DMWWQLNFSALCOF-QGZVFWFLSA-N	2	1	316.489	2.834	2	0		DFAFMP
COc1cc2c(cc1OC)[C@H]1C[C@H]([NH3+])[C@H](CC(C)C)C[N@@H+]1CC2	ZINC000058608855	184125026	/nfs/dbraw/zinc/12/50/26/184125026.db2.gz	HTTGVFNTQCNCHU-HYVNUMGLSA-N	2	1	318.461	2.996	1	0		DFAFMP
COc1cc2c(cc1OC)[C@H]1C[C@H]([NH3+])[C@H](CC(C)C)C[N@H+]1CC2	ZINC000058608855	184125027	/nfs/dbraw/zinc/12/50/27/184125027.db2.gz	HTTGVFNTQCNCHU-HYVNUMGLSA-N	2	1	318.461	2.996	1	0		DFAFMP
CC[N@@H+](CCOC)C[C@@H]1CCC[NH+](C2Cc3ccccc3C2)C1	ZINC000020455697	182219440	/nfs/dbraw/zinc/21/94/40/182219440.db2.gz	DMWWQLNFSALCOF-KRWDZBQOSA-N	2	1	316.489	2.834	2	0		DFAFMP
CC[NH+](CCOC)C[C@@H]1CCC[N@@H+](C2Cc3ccccc3C2)C1	ZINC000020455697	182219441	/nfs/dbraw/zinc/21/94/41/182219441.db2.gz	DMWWQLNFSALCOF-KRWDZBQOSA-N	2	1	316.489	2.834	2	0		DFAFMP
CC[NH+](CCOC)C[C@@H]1CCC[N@H+](C2Cc3ccccc3C2)C1	ZINC000020455697	182219443	/nfs/dbraw/zinc/21/94/43/182219443.db2.gz	DMWWQLNFSALCOF-KRWDZBQOSA-N	2	1	316.489	2.834	2	0		DFAFMP
Brc1ccc2ccn(CC[N@@H+]3CCC[NH2+]CC3)c2c1	ZINC000022940025	182343472	/nfs/dbraw/zinc/34/34/72/182343472.db2.gz	TUWIJMSGWZDZBI-UHFFFAOYSA-N	2	1	322.250	2.699	1	0		DFAFMP
Brc1ccc2ccn(CC[N@H+]3CCC[NH2+]CC3)c2c1	ZINC000022940025	182343474	/nfs/dbraw/zinc/34/34/74/182343474.db2.gz	TUWIJMSGWZDZBI-UHFFFAOYSA-N	2	1	322.250	2.699	1	0		DFAFMP
CCC1(CC)CCCCc2c(N3CC[C@@H]([NH2+]C)C3)nc(N)[nH+]c21	ZINC000049070340	183710112	/nfs/dbraw/zinc/71/01/12/183710112.db2.gz	NKUDYQDHGCZLOP-CYBMUJFWSA-N	2	1	317.481	2.641	1	0		DFAFMP
C[NH+]1CCC(OC(=O)[C@@](C)(c2ccccc2)[NH+]2CCCC2)CC1	ZINC000073157276	191286368	/nfs/dbraw/zinc/28/63/68/191286368.db2.gz	FWPJONCBQIJIRI-LJQANCHMSA-N	2	1	316.445	2.635	1	0		DFAFMP
CN(C(=O)[C@@H]([NH3+])c1ccccc1)[C@H]1CCCC[C@@H]1[NH+]1CCCC1	ZINC000006010183	181305428	/nfs/dbraw/zinc/30/54/28/181305428.db2.gz	WTLHJSNHSYNTKJ-BZSNNMDCSA-N	2	1	315.461	2.552	1	0		DFAFMP
CC(C)[NH2+][C@@H]1CC(=S)N2C[C@@H]3CCC[N@@H+]4CCC[C@H]([C@H]2C1)[C@H]34	ZINC000064559420	184299493	/nfs/dbraw/zinc/29/94/93/184299493.db2.gz	ZJCDSDFSNPZSJC-UJHHCITNSA-N	2	1	321.534	2.649	1	0		DFAFMP
C[NH+]1CCC(OC(=O)[C@](C)(c2ccccc2)[NH+]2CCCC2)CC1	ZINC000073157279	191285970	/nfs/dbraw/zinc/28/59/70/191285970.db2.gz	FWPJONCBQIJIRI-IBGZPJMESA-N	2	1	316.445	2.635	1	0		DFAFMP