smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[NH2+][C@@H]1[C@H](O)[C@H]([NH2+]C)[C@@H](O)[C@@H]2O[C@H]3O[C@@H](C)CC(=O)[C@@]3(O)O[C@@H]12	ZINC000005273778	375171381	/nfs/dbraw/zinc/17/13/81/375171381.db2.gz	UNFWWIHTNXNPBV-QDYZULMMSA-N	2	2	332.353	-2.926	40	0		EAABLP
[NH3+]CCCC[C@@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)C[NH3+])C(=O)[O-]	ZINC000005605736	374244786	/nfs/dbraw/zinc/24/47/86/374244786.db2.gz	MVORZMQFXBLMHM-MNOVXSKESA-N	2	2	340.384	-1.906	40	0	in-man	EAABLP
[NH3+]CCCC[C@@H](NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)C[NH3+])C(=O)[O-]	ZINC000005605736	374244779	/nfs/dbraw/zinc/24/47/79/374244779.db2.gz	MVORZMQFXBLMHM-MNOVXSKESA-N	2	2	340.384	-1.906	40	0	in-man	EAABLP
C[NH2+][C@@H]1[C@H](O)[C@H]([NH2+]C)[C@@H](O)[C@@H]2O[C@@H]3O[C@@H](C)CC(=O)[C@@]3(O)O[C@@H]12	ZINC000013783409	374262070	/nfs/dbraw/zinc/26/20/70/374262070.db2.gz	UNFWWIHTNXNPBV-PYTMSMFESA-N	2	2	332.353	-2.926	40	0		EAABLP
OCCN1CC[NH+](CCO)CCOCCOCC[N@H+](CCO)CC1	ZINC000019228135	414830935	/nfs/dbraw/zinc/83/09/35/414830935.db2.gz	KTSAKNHVAZUOIC-UHFFFAOYSA-N	2	2	349.472	-2.084	40	0		EAABLP
OCCN1CC[NH+](CCO)CCOCCOCC[N@@H+](CCO)CC1	ZINC000019228135	414830928	/nfs/dbraw/zinc/83/09/28/414830928.db2.gz	KTSAKNHVAZUOIC-UHFFFAOYSA-N	2	2	349.472	-2.084	40	0		EAABLP
OCC[NH+]1CCN(c2ccnc(N3CC[NH+](CCO)CC3)n2)CC1	ZINC000031937817	202214197	/nfs/dbraw/zinc/21/41/97/202214197.db2.gz	GFGGQIDMYOTUSK-UHFFFAOYSA-N	2	2	336.440	-1.295	40	0		EAABLP
O=C(NCCC[NH+]1CCOCC1)C(=O)NCCC[NH+]1CCOCC1	ZINC000033945178	202271605	/nfs/dbraw/zinc/27/16/05/202271605.db2.gz	OJZBTEBTFVIKIW-UHFFFAOYSA-N	2	2	342.440	-1.337	40	0		EAABLP
C[NH2+][C@H]1[C@@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@@]3(O)O[C@H]2[C@@H]([NH2+]C)[C@H]1O	ZINC000057406608	290836172	/nfs/dbraw/zinc/83/61/72/290836172.db2.gz	UNFWWIHTNXNPBV-CNORRUIVSA-N	2	2	332.353	-2.926	40	0		EAABLP
C[NH2+][C@H]1[C@@H](O)[C@H]2O[C@@H]3O[C@@H](C)CC(=O)[C@@]3(O)O[C@H]2[C@@H]([NH2+]C)[C@H]1O	ZINC000057406609	374292280	/nfs/dbraw/zinc/29/22/80/374292280.db2.gz	UNFWWIHTNXNPBV-ZGLSLNOISA-N	2	2	332.353	-2.926	40	0		EAABLP
C[NH2+][C@H]1[C@@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]2[C@@H]([NH2+]C)[C@H]1O	ZINC000057406610	374293105	/nfs/dbraw/zinc/29/31/05/374293105.db2.gz	UNFWWIHTNXNPBV-ZNKQYIIUSA-N	2	2	332.353	-2.926	40	0		EAABLP
C[NH2+][C@H]1[C@@H](O)[C@H]2O[C@@H]3O[C@@H](C)CC(=O)[C@]3(O)O[C@H]2[C@@H]([NH2+]C)[C@H]1O	ZINC000057406611	374292550	/nfs/dbraw/zinc/29/25/50/374292550.db2.gz	UNFWWIHTNXNPBV-KVOWPVTRSA-N	2	2	332.353	-2.926	40	0		EAABLP
NC(=O)CNC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H]([NH3+])CCCC[NH3+]	ZINC000071788362	563965795	/nfs/dbraw/zinc/96/57/95/563965795.db2.gz	DIBAKBGYJUCGDL-QWRGUYRKSA-N	3	2	339.400	-2.505	40	0		EAABLP
NC(=O)CNC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H]([NH3+])CCCC[NH3+]	ZINC000071788362	563965794	/nfs/dbraw/zinc/96/57/94/563965794.db2.gz	DIBAKBGYJUCGDL-QWRGUYRKSA-N	3	2	339.400	-2.505	40	0		EAABLP
C[NH2+][C@@H]1[C@H](O)[C@H]([NH2+]C)[C@H](O)[C@H]2O[C@@H]3O[C@@H](C)CC(=O)[C@]3(O)O[C@@H]12	ZINC000071789713	563965842	/nfs/dbraw/zinc/96/58/42/563965842.db2.gz	UNFWWIHTNXNPBV-OLGWKJQTSA-N	2	2	332.353	-2.926	40	0	in-vitro	EAABLP
C[NH2+][C@@H]1[C@H](O)[C@H]([NH2+]C)[C@H](O)[C@H]2O[C@@H]3O[C@@H](C)CC(=O)[C@]3(O)O[C@H]12	ZINC000071789715	563965844	/nfs/dbraw/zinc/96/58/44/563965844.db2.gz	UNFWWIHTNXNPBV-GFKZZPJFSA-N	2	2	332.353	-2.926	40	0	in-vitro	EAABLP
C[NH2+][C@@H]1[C@H](O)[C@H]([NH2+]C)[C@H](O)[C@H]2O[C@H]3O[C@@H](C)CC(=O)[C@]3(O)O[C@H]12	ZINC000071789716	563965830	/nfs/dbraw/zinc/96/58/30/563965830.db2.gz	UNFWWIHTNXNPBV-DIIWPAPESA-N	2	2	332.353	-2.926	40	0	in-vitro	EAABLP
O=C(NC[C@H]1OC[C@@H]([NH2+]Cc2cnc[nH]2)[C@@H]1O)N1CCOCC1	ZINC000077265042	374824665	/nfs/dbraw/zinc/82/46/65/374824665.db2.gz	XFEGDLWGHSIZJC-UPJWGTAASA-N	2	2	325.369	-1.331	40	0	biogenic,in-vitro	EAABLP
C[NH+]1CCC([NH2+][C@@H]2CO[C@H](CNC(=O)N3CCOCC3)[C@H]2O)CC1	ZINC000077265462	374823668	/nfs/dbraw/zinc/82/36/68/374823668.db2.gz	FANCTGMNMNFEON-KFWWJZLASA-N	2	2	342.440	-1.160	40	0	biogenic,in-vitro	EAABLP
[NH3+]CCCC[C@@H](NC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)C[NH3+])C(=O)[O-]	ZINC000097730338	374346576	/nfs/dbraw/zinc/34/65/76/374346576.db2.gz	MVORZMQFXBLMHM-GHMZBOCLSA-N	2	2	340.384	-1.906	40	0	in-man	EAABLP
[NH3+]CCCC[C@@H](NC(=O)[C@@H](Cc1c[nH+]c[nH]1)NC(=O)C[NH3+])C(=O)[O-]	ZINC000097730338	374346571	/nfs/dbraw/zinc/34/65/71/374346571.db2.gz	MVORZMQFXBLMHM-GHMZBOCLSA-N	2	2	340.384	-1.906	40	0	in-man	EAABLP
[NH3+]CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)C[NH3+])C(=O)[O-]	ZINC000103638763	219318711	/nfs/dbraw/zinc/31/87/11/219318711.db2.gz	GOIFQVQMXRRUSW-VWYCJHECSA-N	2	2	340.384	-2.000	40	0		EAABLP
[NH3+]CCCC[C@H](NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)C[NH3+])C(=O)[O-]	ZINC000103638763	219318709	/nfs/dbraw/zinc/31/87/09/219318709.db2.gz	GOIFQVQMXRRUSW-VWYCJHECSA-N	2	2	340.384	-2.000	40	0		EAABLP
[NH3+]CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)C[NH3+])C(=O)[O-]	ZINC000103638770	303375934	/nfs/dbraw/zinc/37/59/34/303375934.db2.gz	GOIFQVQMXRRUSW-DCAQKATOSA-N	2	2	340.384	-2.000	40	0		EAABLP
[NH3+]CCCC[C@H](NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)C[NH3+])C(=O)[O-]	ZINC000103638770	303375931	/nfs/dbraw/zinc/37/59/31/303375931.db2.gz	GOIFQVQMXRRUSW-DCAQKATOSA-N	2	2	340.384	-2.000	40	0		EAABLP
C[NH+]1CCN(C[C@@]2(O)CCN(C(=O)CC[NH+]3CCOCC3)C2)CC1	ZINC000257218302	290046292	/nfs/dbraw/zinc/04/62/92/290046292.db2.gz	DCOWTXYETSBTHY-KRWDZBQOSA-N	2	2	340.468	-1.081	40	0		EAABLP
CN1CC[NH+](C[C@@]2(O)CCN(C(=O)CC[NH+]3CCOCC3)C2)CC1	ZINC000257218302	290046289	/nfs/dbraw/zinc/04/62/89/290046289.db2.gz	DCOWTXYETSBTHY-KRWDZBQOSA-N	2	2	340.468	-1.081	40	0		EAABLP
C[NH+]1CCN(C[C@]2(O)CCN(C(=O)CC[NH+]3CCOCC3)C2)CC1	ZINC000257218303	244174717	/nfs/dbraw/zinc/17/47/17/244174717.db2.gz	DCOWTXYETSBTHY-QGZVFWFLSA-N	2	2	340.468	-1.081	40	0		EAABLP
CN1CC[NH+](C[C@]2(O)CCN(C(=O)CC[NH+]3CCOCC3)C2)CC1	ZINC000257218303	244174713	/nfs/dbraw/zinc/17/47/13/244174713.db2.gz	DCOWTXYETSBTHY-QGZVFWFLSA-N	2	2	340.468	-1.081	40	0		EAABLP
Nc1nc2c(c(N)[nH+]1)C[C@]1(CCN(C(=O)c3cn(CC[NH3+])nn3)C1)O2	ZINC000257311203	295240910	/nfs/dbraw/zinc/24/09/10/295240910.db2.gz	UIJLAAFRXMMLLV-AWEZNQCLSA-N	2	2	345.367	-1.589	40	0		EAABLP
Nc1nc(N)c2c([nH+]1)O[C@@]1(CCN(C(=O)c3cn(CC[NH3+])nn3)C1)C2	ZINC000257311203	295240907	/nfs/dbraw/zinc/24/09/07/295240907.db2.gz	UIJLAAFRXMMLLV-AWEZNQCLSA-N	2	2	345.367	-1.589	40	0		EAABLP
Nc1nc2c(c(N)[nH+]1)C[C@@]1(CCN(C(=O)c3cn(CC[NH3+])nn3)C1)O2	ZINC000257311204	295241003	/nfs/dbraw/zinc/24/10/03/295241003.db2.gz	UIJLAAFRXMMLLV-CQSZACIVSA-N	2	2	345.367	-1.589	40	0		EAABLP
Nc1nc(N)c2c([nH+]1)O[C@]1(CCN(C(=O)c3cn(CC[NH3+])nn3)C1)C2	ZINC000257311204	295241000	/nfs/dbraw/zinc/24/10/00/295241000.db2.gz	UIJLAAFRXMMLLV-CQSZACIVSA-N	2	2	345.367	-1.589	40	0		EAABLP
C[NH+](C)C/C=C/C(=O)N1CC[C@@H](O)[C@@H](O)[C@H]([NH+]2CCOCC2)C1	ZINC000585290647	374346655	/nfs/dbraw/zinc/34/66/55/374346655.db2.gz	ZJIXFHHLZKAGSD-RBUHOSLGSA-N	2	2	327.425	-1.241	40	0		EAABLP