smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
OCC[NH+]1CCOCCOCCOCC[N@H+](CCO)CCOCC1	ZINC000003896107	204114528	/nfs/dbraw/zinc/11/45/28/204114528.db2.gz	HNBSNRVPRPJTDZ-UHFFFAOYSA-N	2	2	350.456	-1.345	50	0		FAAALP
OCC[NH+]1CCOCCOCCOCC[N@@H+](CCO)CCOCC1	ZINC000003896107	204114521	/nfs/dbraw/zinc/11/45/21/204114521.db2.gz	HNBSNRVPRPJTDZ-UHFFFAOYSA-N	2	2	350.456	-1.345	50	0		FAAALP
C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000004899726	204174732	/nfs/dbraw/zinc/17/47/32/204174732.db2.gz	SHKGHIFSEAGTNL-DLOVCJGASA-N	2	2	354.411	-1.517	50	0		FAAALP
C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000004899726	204174729	/nfs/dbraw/zinc/17/47/29/204174729.db2.gz	SHKGHIFSEAGTNL-DLOVCJGASA-N	2	2	354.411	-1.517	50	0		FAAALP
NC(=O)CN1CCC[N@@H+](CC(N)=O)CCN(CC(N)=O)CCC[NH2+]CC1	ZINC000022035893	482548679	/nfs/dbraw/zinc/54/86/79/482548679.db2.gz	NHUCOLBHAHUYHO-UHFFFAOYSA-N	2	2	371.486	-3.268	50	0		FAAALP
NC(=O)CN1CCC[N@H+](CC(N)=O)CCN(CC(N)=O)CCC[NH2+]CC1	ZINC000022035893	482548669	/nfs/dbraw/zinc/54/86/69/482548669.db2.gz	NHUCOLBHAHUYHO-UHFFFAOYSA-N	2	2	371.486	-3.268	50	0		FAAALP
NC(=O)CN1CCC[NH2+]CCN(CC(N)=O)CC[N@H+](CC(N)=O)CC1	ZINC000022583295	211357421	/nfs/dbraw/zinc/35/74/21/211357421.db2.gz	JTTDZIRFXXXDCF-UHFFFAOYSA-N	2	2	357.459	-3.658	50	0		FAAALP
NC(=O)CN1CCC[NH2+]CCN(CC(N)=O)CC[N@@H+](CC(N)=O)CC1	ZINC000022583295	211357427	/nfs/dbraw/zinc/35/74/27/211357427.db2.gz	JTTDZIRFXXXDCF-UHFFFAOYSA-N	2	2	357.459	-3.658	50	0		FAAALP
CS(=O)(=O)N(CCC[NH+]1CCOCC1)CCC(=O)N1CC[NH2+]CC1	ZINC000035552524	483279814	/nfs/dbraw/zinc/27/98/14/483279814.db2.gz	HHJKDRCWLZFSQM-UHFFFAOYSA-N	2	2	362.496	-1.208	50	0		FAAALP
c1c(CN2CC[NH2+]CC[NH2+]CC2)n[nH]c1CN1CC[NH2+]CC[NH2+]CC1	ZINC000068606315	482601219	/nfs/dbraw/zinc/60/12/19/482601219.db2.gz	LIKDWGADZYVEGP-UHFFFAOYSA-N	4	2	350.515	-1.601	50	0		FAAALP
C[N@H+](CC(=O)N1CC[NH+](C)CC1)C[C@@H](O)CN1C(=O)NC(C)(C)C1=O	ZINC000071283041	483408834	/nfs/dbraw/zinc/40/88/34/483408834.db2.gz	BAPNIBXYSHTHEO-GFCCVEGCSA-N	2	2	355.439	-1.412	50	0		FAAALP
C[N@@H+](CC(=O)N1CC[NH+](C)CC1)C[C@@H](O)CN1C(=O)NC(C)(C)C1=O	ZINC000071283041	483408830	/nfs/dbraw/zinc/40/88/30/483408830.db2.gz	BAPNIBXYSHTHEO-GFCCVEGCSA-N	2	2	355.439	-1.412	50	0		FAAALP
C[N@H+](CC(=O)N1CC[NH+](C)CC1)C[C@H](O)CN1C(=O)NC(C)(C)C1=O	ZINC000071283042	483408526	/nfs/dbraw/zinc/40/85/26/483408526.db2.gz	BAPNIBXYSHTHEO-LBPRGKRZSA-N	2	2	355.439	-1.412	50	0		FAAALP
C[N@@H+](CC(=O)N1CC[NH+](C)CC1)C[C@H](O)CN1C(=O)NC(C)(C)C1=O	ZINC000071283042	483408522	/nfs/dbraw/zinc/40/85/22/483408522.db2.gz	BAPNIBXYSHTHEO-LBPRGKRZSA-N	2	2	355.439	-1.412	50	0		FAAALP
O=C(CCc1cc2n(n1)CCC[NH2+]C2)N1CC[NH2+][C@H]2CS(=O)(=O)C[C@H]21	ZINC000072418122	571192690	/nfs/dbraw/zinc/19/26/90/571192690.db2.gz	SAXDLWUZHOMRGE-LSDHHAIUSA-N	2	2	367.475	-1.094	50	0		FAAALP
CCOC=C(C(=O)NN1CC[NH+](C)CC1)C(=O)NN1CC[NH+](C)CC1	ZINC000075284462	483203185	/nfs/dbraw/zinc/20/31/85/483203185.db2.gz	VFWDLUPPWOTYBW-UHFFFAOYSA-N	2	2	354.455	-1.536	50	0		FAAALP
O=S1(=O)C[C@@H]2[NH2+]CCN(c3ccnc(N4CCC[NH2+]CC4)n3)[C@@H]2C1	ZINC000077286752	132178899	/nfs/dbraw/zinc/17/88/99/132178899.db2.gz	PITPHOYJTIJUHM-QWHCGFSZSA-N	2	2	352.464	-1.149	50	0		FAAALP
O=S1(=O)C[C@@H]2[NH2+]CCN(c3cc[nH+]c(N4C[C@H]5C[NH2+]C[C@H]5C4)n3)[C@@H]2C1	ZINC000077406120	132184157	/nfs/dbraw/zinc/18/41/57/132184157.db2.gz	YVFLSCYFXVFOBL-RFQIPJPRSA-N	3	2	364.475	-1.293	50	0		FAAALP
O=S1(=O)C[C@@H]2[NH2+]CCN(c3ccnc(N4[C@@H]5CC[C@H]4C[NH2+]C5)n3)[C@@H]2C1	ZINC000077424880	132184618	/nfs/dbraw/zinc/18/46/18/132184618.db2.gz	FHLWIPPKQUAALU-RFQIPJPRSA-N	2	2	364.475	-1.008	50	0		FAAALP
O=S1(=O)C[C@@H]2[NH2+]CCN(c3ccnc(N4C[C@H]5CC[C@@H](C4)[NH2+]5)n3)[C@@H]2C1	ZINC000077457091	132185848	/nfs/dbraw/zinc/18/58/48/132185848.db2.gz	MWVKIYZCDXBBLE-RFQIPJPRSA-N	2	2	364.475	-1.008	50	0		FAAALP
CNC(=O)CN(C)c1nc(N2CC[NH2+][C@H]3CS(=O)(=O)C[C@H]32)cc[nH+]1	ZINC000077459206	132186229	/nfs/dbraw/zinc/18/62/29/132186229.db2.gz	KEIAUHXDZWALST-WDEREUQCSA-N	2	2	354.436	-1.766	50	0		FAAALP
C[C@@H](CN(C)C(=O)c1cn(CCN2CC[NH2+]CC2)nn1)[NH+]1CCOCC1	ZINC000077470312	482617492	/nfs/dbraw/zinc/61/74/92/482617492.db2.gz	BLZCQIYLFGHMMZ-HNNXBMFYSA-N	2	2	365.482	-1.024	50	0		FAAALP
C[C@H](CN(C)C(=O)c1cn(CCN2CC[NH2+]CC2)nn1)[NH+]1CCOCC1	ZINC000077470313	221632913	/nfs/dbraw/zinc/63/29/13/221632913.db2.gz	BLZCQIYLFGHMMZ-OAHLLOKOSA-N	2	2	365.482	-1.024	50	0		FAAALP
CNC(=O)CCN(C)c1nc(N2CC[NH2+][C@H]3CS(=O)(=O)C[C@H]32)cc[nH+]1	ZINC000077470803	132186790	/nfs/dbraw/zinc/18/67/90/132186790.db2.gz	DMXXMFOARMPOBB-NWDGAFQWSA-N	2	2	368.463	-1.376	50	0		FAAALP
O=C1CCN(c2nc(N3CC[NH2+][C@H]4CS(=O)(=O)C[C@H]43)cc[nH+]2)CCN1	ZINC000077486537	132186917	/nfs/dbraw/zinc/18/69/17/132186917.db2.gz	DRKJWCGOQHVPTN-NWDGAFQWSA-N	2	2	366.447	-1.622	50	0		FAAALP
[NH3+]C1CCN(c2nc(N3CC[NH2+][C@H]4CS(=O)(=O)C[C@H]43)cc[nH+]2)CC1	ZINC000077503748	132187369	/nfs/dbraw/zinc/18/73/69/132187369.db2.gz	NOAIUZGQDGIDOD-QWHCGFSZSA-N	3	2	352.464	-1.021	50	0		FAAALP
C[NH+]1CCN(c2nccc(N3CC[NH2+][C@H]4CS(=O)(=O)C[C@H]43)n2)CC1	ZINC000077542014	132189253	/nfs/dbraw/zinc/18/92/53/132189253.db2.gz	MLRAWTIBRWJSGJ-QWHCGFSZSA-N	2	2	352.464	-1.196	50	0		FAAALP
CS(=O)(=O)N1CCc2[nH]c[nH+]c2C12CCN(C(=O)C[C@H](O)C[NH3+])CC2	ZINC000092037002	482637565	/nfs/dbraw/zinc/63/75/65/482637565.db2.gz	LHLPVCCRSSHQCD-NSHDSACASA-N	2	2	371.463	-1.245	50	0		FAAALP
CS(=O)(=O)N1CCc2[nH]c[nH+]c2C12CCN(C(=O)C[C@@H](O)C[NH3+])CC2	ZINC000092037003	482637473	/nfs/dbraw/zinc/63/74/73/482637473.db2.gz	LHLPVCCRSSHQCD-LLVKDONJSA-N	2	2	371.463	-1.245	50	0		FAAALP
CN(C)c1nc(N2CCC(O)CC2)c2c([nH+]1)CCN(C(=O)[C@@H]([NH3+])CO)C2	ZINC000095376596	132209133	/nfs/dbraw/zinc/20/91/33/132209133.db2.gz	BXEJJGLMEXLWPM-ZDUSSCGKSA-N	2	2	364.450	-1.292	50	0		FAAALP
COC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)C[NH3+]	ZINC000098043345	222222630	/nfs/dbraw/zinc/22/26/30/222222630.db2.gz	OZEDDYCMXKRUEJ-RYUDHWBXSA-N	3	2	354.411	-1.818	50	0		FAAALP
COC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)C[NH3+]	ZINC000098043345	222222628	/nfs/dbraw/zinc/22/26/28/222222628.db2.gz	OZEDDYCMXKRUEJ-RYUDHWBXSA-N	3	2	354.411	-1.818	50	0		FAAALP
C[NH+](C)CC(=O)N1CCN(C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)[C@H]2CS(=O)(=O)C[C@H]21	ZINC000102579963	209237090	/nfs/dbraw/zinc/23/70/90/209237090.db2.gz	BRJPEYZVWNBAKC-JYKNGBAOSA-N	2	2	370.475	-2.150	50	0		FAAALP
C[NH+]1CCN(S(=O)(=O)N2CCN(C(=O)CCn3cc[nH+]c3)CC2)CC1	ZINC000263732258	483621641	/nfs/dbraw/zinc/62/16/41/483621641.db2.gz	YVJDVWIMIZIHKG-UHFFFAOYSA-N	2	2	370.479	-1.090	50	0		FAAALP
C[NH+](C)CC(=O)N1CCN(S(=O)(=O)CCC[NH+]2CCOCC2)CC1	ZINC000330730473	483115573	/nfs/dbraw/zinc/11/55/73/483115573.db2.gz	IHHLQNKYMFLVSD-UHFFFAOYSA-N	2	2	362.496	-1.256	50	0		FAAALP