smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NC(=[NH2+])NCCC[C@H](NC(=O)Cc1n[nH]c(=O)[nH]c1=O)C(=O)[O-]	ZINC000001747590	374825423	/nfs/dbraw/zinc/82/54/23/374825423.db2.gz	ITQYDTLSWJXDKT-YFKPBYRVSA-N	0	2	327.301	-3.167	50	0		EAAALN
NC(=[NH2+])NCCC[C@@H](NC(=O)Cc1n[nH]c(=O)[nH]c1=O)C(=O)[O-]	ZINC000001747592	415156008	/nfs/dbraw/zinc/15/60/08/415156008.db2.gz	ITQYDTLSWJXDKT-RXMQYKEDSA-N	0	2	327.301	-3.167	50	0		EAAALN
NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c1	ZINC000004228273	210147969	/nfs/dbraw/zinc/14/79/69/210147969.db2.gz	DAYLJWODMCOQEW-TURQNECASA-O	0	2	335.229	-2.199	50	0	endogenous,in-man	EAAALN
NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c1	ZINC000004228273	210147967	/nfs/dbraw/zinc/14/79/67/210147967.db2.gz	DAYLJWODMCOQEW-TURQNECASA-O	0	2	335.229	-2.199	50	0	endogenous,in-man	EAAALN
CC1(C)O[C@@H]2[C@H](O1)[C@H](CS(C)(=O)=O)O[C@@H]2n1ncc(=O)[nH]c1=O	ZINC000006015234	374621784	/nfs/dbraw/zinc/62/17/84/374621784.db2.gz	WJOLFGCXPCLESC-ZQNVIIHSSA-N	0	2	347.349	-1.606	50	0		EAAALN
Cc1cc(=O)n2nc(CC(=O)N[C@@H]3CCS(=O)(=O)C3)[nH]c2n1	ZINC000009305610	211062997	/nfs/dbraw/zinc/06/29/97/211062997.db2.gz	OWGNSTKUXSJBFW-MRVPVSSYSA-N	0	2	325.350	-1.428	50	0		EAAALN
Cc1cc(=O)n2nc(CC(=O)N[C@H]3CCS(=O)(=O)C3)[nH]c2n1	ZINC000009305612	375251559	/nfs/dbraw/zinc/25/15/59/375251559.db2.gz	OWGNSTKUXSJBFW-QMMMGPOBSA-N	0	2	325.350	-1.428	50	0		EAAALN
CC1(C)O[C@H]2[C@H](n3ncc(=O)[nH]c3=O)O[C@@H](CS(C)(=O)=O)[C@H]2O1	ZINC000013551005	374284469	/nfs/dbraw/zinc/28/44/69/374284469.db2.gz	WJOLFGCXPCLESC-JZKKDOLYSA-N	0	2	347.349	-1.606	50	0		EAAALN
Cc1nnc(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)[nH]c1=O	ZINC000018202801	211990381	/nfs/dbraw/zinc/99/03/81/211990381.db2.gz	ODYQRGPUVPUJSJ-UHFFFAOYSA-N	0	2	338.349	-1.160	50	0		EAAALN
NS(=O)(=O)c1ccc(NS(=O)(=O)c2c[nH]c(=O)[nH]c2=O)cc1	ZINC000033327121	374260755	/nfs/dbraw/zinc/26/07/55/374260755.db2.gz	HDZRDUGRSYLGEZ-UHFFFAOYSA-N	0	2	346.346	-1.489	50	0		EAAALN
Cc1ccc(N2C(=O)NC(=O)C(=CNC(CO)(CO)CO)C2=O)cc1	ZINC000038163069	375227408	/nfs/dbraw/zinc/22/74/08/375227408.db2.gz	WMKQCGJZACXPHH-WUXMJOGZSA-N	0	2	349.343	-1.233	50	0		EAAALN
CN1CC(=O)N2CCN(C(=O)Cn3[nH]c(=O)ccc3=O)C[C@@H]2C1=O	ZINC000065371251	289864628	/nfs/dbraw/zinc/86/46/28/289864628.db2.gz	HALNIUWWIKCLGT-SECBINFHSA-N	0	2	335.320	-2.952	50	0		EAAALN
CN1CC(=O)N2CCN(C(=O)Cn3[nH]c(=O)ccc3=O)C[C@H]2C1=O	ZINC000065371252	374300600	/nfs/dbraw/zinc/30/06/00/374300600.db2.gz	HALNIUWWIKCLGT-VIFPVBQESA-N	0	2	335.320	-2.952	50	0		EAAALN
Cn1c(=O)c2ccc(C(=O)NCCc3n[nH]c(=O)[nH]3)nc2n(C)c1=O	ZINC000072306739	374267743	/nfs/dbraw/zinc/26/77/43/374267743.db2.gz	CUEXWUFFANZQDJ-UHFFFAOYSA-N	0	2	345.319	-1.984	50	0		EAAALN
Nc1nc(N2C[C@H]3C(=O)NC[C@@]3(C(=O)[O-])C2)cc(N2CCOCC2)[nH+]1	ZINC000072432315	671908675	/nfs/dbraw/zinc/90/86/75/671908675.db2.gz	QLARYULSTYEWFI-BJOHPYRUSA-N	0	2	348.363	-1.468	50	0		EAAALN
Nc1nc(N2CCOCC2)cc(N2C[C@H]3C(=O)NC[C@@]3(C(=O)[O-])C2)[nH+]1	ZINC000072432315	671908671	/nfs/dbraw/zinc/90/86/71/671908671.db2.gz	QLARYULSTYEWFI-BJOHPYRUSA-N	0	2	348.363	-1.468	50	0		EAAALN
CCc1nc2c(c(NCc3n[nH]c(=O)[nH]3)n1)CCN(C(=O)CO)CC2	ZINC000072469021	216249107	/nfs/dbraw/zinc/24/91/07/216249107.db2.gz	XFQNVVLLTYOMNG-UHFFFAOYSA-N	0	2	347.379	-1.018	50	0		EAAALN
CC(C)NC(=O)CCN1CC[N@@H+](CC(=O)[O-])[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000077321036	563968915	/nfs/dbraw/zinc/96/89/15/563968915.db2.gz	SAASZBMIFPDQHM-NWDGAFQWSA-N	0	2	347.437	-1.231	50	0		EAAALN
CC(C)NC(=O)CCN1CC[N@H+](CC(=O)[O-])[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000077321036	563968914	/nfs/dbraw/zinc/96/89/14/563968914.db2.gz	SAASZBMIFPDQHM-NWDGAFQWSA-N	0	2	347.437	-1.231	50	0		EAAALN
CCS(=O)(=O)N1C[C@@H]2C[N@@H+](Cc3nncn3C)C[C@]2(C(=O)[O-])C1	ZINC000096130443	670696742	/nfs/dbraw/zinc/69/67/42/670696742.db2.gz	OXQDCSDWYZNDHP-GWCFXTLKSA-N	0	2	343.409	-1.017	50	0		EAAALN
CCS(=O)(=O)N1C[C@@H]2C[N@H+](Cc3nncn3C)C[C@]2(C(=O)[O-])C1	ZINC000096130443	670696738	/nfs/dbraw/zinc/69/67/38/670696738.db2.gz	OXQDCSDWYZNDHP-GWCFXTLKSA-N	0	2	343.409	-1.017	50	0		EAAALN
Cc1nc(C[N@H+]2C[C@@H]3CN(S(C)(=O)=O)C[C@]3(C(=O)[O-])C2)n(C)n1	ZINC000096149292	374341300	/nfs/dbraw/zinc/34/13/00/374341300.db2.gz	NMPWDXSJIQQIRC-ZWNOBZJWSA-N	0	2	343.409	-1.098	50	0		EAAALN
Cc1nc(C[N@@H+]2C[C@@H]3CN(S(C)(=O)=O)C[C@]3(C(=O)[O-])C2)n(C)n1	ZINC000096149292	374341295	/nfs/dbraw/zinc/34/12/95/374341295.db2.gz	NMPWDXSJIQQIRC-ZWNOBZJWSA-N	0	2	343.409	-1.098	50	0		EAAALN
Cc1cc(=O)n2nc(CC(=O)N[C@@H]3CCS(=O)(=O)C3)[nH]c2n1	ZINC000102729937	219225569	/nfs/dbraw/zinc/22/55/69/219225569.db2.gz	OIDIVUKYZSKFPL-MRVPVSSYSA-N	0	2	325.350	-1.016	50	0		EAAALN
Cc1cc(=O)n2nc(CC(=O)N[C@H]3CCS(=O)(=O)C3)[nH]c2n1	ZINC000102729939	219225191	/nfs/dbraw/zinc/22/51/91/219225191.db2.gz	OIDIVUKYZSKFPL-QMMMGPOBSA-N	0	2	325.350	-1.016	50	0		EAAALN
O=C(CCc1c(O)[nH]c(=O)[nH]c1=O)CCc1c(O)[nH]c(=O)[nH]c1=O	ZINC000198715209	375159774	/nfs/dbraw/zinc/15/97/74/375159774.db2.gz	MJVRTJAFGIJXJY-UHFFFAOYSA-N	0	2	338.276	-1.920	50	0		EAAALN
CC1(C)O[C@@H]2[C@H](CS(C)(=O)=O)O[C@H](n3ncc(=O)[nH]c3=O)[C@H]2O1	ZINC000253501161	375177966	/nfs/dbraw/zinc/17/79/66/375177966.db2.gz	WJOLFGCXPCLESC-NORCUCSASA-N	0	2	347.349	-1.194	50	0		EAAALN
CC1(C)O[C@@H]2[C@H](CS(C)(=O)=O)O[C@@H](n3ncc(=O)[nH]c3=O)[C@H]2O1	ZINC000253501162	375177571	/nfs/dbraw/zinc/17/75/71/375177571.db2.gz	WJOLFGCXPCLESC-QRYDPKPESA-N	0	2	347.349	-1.194	50	0		EAAALN