smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([C@@H]1COCC[NH2+]1)N1CCC[C@H](N2CC[NH2+]CC2=O)C1	ZINC000186637357	296056508	/nfs/dbraw/zinc/05/65/08/296056508.db2.gz	FWDKMBFSCSPJRM-RYUDHWBXSA-N	2	2	296.371	-1.602	50	0		CAAALP
O=C([C@H]1C[NH2+]CCO1)N1CCC[C@H](N2CC[NH2+]CC2=O)C1	ZINC000186701159	296137629	/nfs/dbraw/zinc/13/76/29/296137629.db2.gz	DIVXILNKICGIJA-NWDGAFQWSA-N	2	2	296.371	-1.602	50	0		CAAALP
O=C(C[NH+]1CCCC1)N1C[C@H](O)[C@@H]([NH+]2CCOCC2)C1	ZINC000584903473	372759155	/nfs/dbraw/zinc/75/91/55/372759155.db2.gz	ZRPCFHDZMFMPSF-STQMWFEESA-N	2	2	283.372	-1.014	50	0		CAAALP
O=C(c1[nH]nc2c1C[NH2+]CC2)N1CC[NH+](CCO)CC1	ZINC000042783811	372825764	/nfs/dbraw/zinc/82/57/64/372825764.db2.gz	QONPKWMJQWINJF-UHFFFAOYSA-N	2	2	279.344	-1.195	50	0		CAAALP
O=c1[nH][nH]c2c1CC[N@H+](C[C@@]1(O)C[NH2+]CCOC1)CC2	ZINC000077470173	372874352	/nfs/dbraw/zinc/87/43/52/372874352.db2.gz	UJGJJRSDLUZNKY-ZDUSSCGKSA-N	2	2	282.344	-1.133	50	0		CAAALP
O=c1[nH][nH]c2c1CC[N@@H+](C[C@@]1(O)C[NH2+]CCOC1)CC2	ZINC000077470173	372874362	/nfs/dbraw/zinc/87/43/62/372874362.db2.gz	UJGJJRSDLUZNKY-ZDUSSCGKSA-N	2	2	282.344	-1.133	50	0		CAAALP
C[NH+](C)[C@@H]1CCCN(C(=O)CN2CC[NH2+]CC2=O)C1	ZINC000237182704	372913042	/nfs/dbraw/zinc/91/30/42/372913042.db2.gz	YUAWNEXRRANVEC-LLVKDONJSA-N	2	2	268.361	-1.029	50	0		CAAALP
C[C@@H]1CCC[NH2+][C@@H]1CNC(=O)CN1CC[NH2+]CC1=O	ZINC000408525943	372924995	/nfs/dbraw/zinc/92/49/95/372924995.db2.gz	UPUWBJJEKXEAOL-GHMZBOCLSA-N	2	2	268.361	-1.078	50	0		CAAALP
C[C@@H]1CCC[NH2+][C@H]1CNC(=O)CN1CC[NH2+]CC1=O	ZINC000408525944	372925509	/nfs/dbraw/zinc/92/55/09/372925509.db2.gz	UPUWBJJEKXEAOL-MNOVXSKESA-N	2	2	268.361	-1.078	50	0		CAAALP
C[N@@H+]1CCN(c2cc(NCCO)[nH+]c(N)n2)C[C@H]1CCO	ZINC000106981693	373571789	/nfs/dbraw/zinc/57/17/89/373571789.db2.gz	PYBBDWYZEYSBBE-SNVBAGLBSA-N	2	2	296.375	-1.034	50	0		CAAALP
C[N@H+]1CCN(c2cc(NCCO)[nH+]c(N)n2)C[C@H]1CCO	ZINC000106981693	373571796	/nfs/dbraw/zinc/57/17/96/373571796.db2.gz	PYBBDWYZEYSBBE-SNVBAGLBSA-N	2	2	296.375	-1.034	50	0		CAAALP
C[NH2+][C@H]1CCCN(C(=O)CN2CC[NH2+]CC2=O)C1	ZINC000151045719	373627686	/nfs/dbraw/zinc/62/76/86/373627686.db2.gz	GNLMRGLWBXLUPG-JTQLQIEISA-N	2	2	254.334	-1.371	50	0		CAAALP
CN(C[C@@H](O)C[NH+]1CCOCC1)C(=O)[C@@H]1CCC[NH2+]1	ZINC000237223300	373832880	/nfs/dbraw/zinc/83/28/80/373832880.db2.gz	SMVDMVKDGQXXNT-NEPJUHHUSA-N	2	2	271.361	-1.110	50	0		CAAALP
C[C@@H]1CN(C(=O)CN2CC[NH2+]CC2=O)C[C@H](C)[NH2+]1	ZINC000154272006	374049831	/nfs/dbraw/zinc/04/98/31/374049831.db2.gz	KXXNKZTXVYHCEH-AOOOYVTPSA-N	2	2	254.334	-1.373	50	0		CAAALP
C[C@H]1CN(C(=O)CN2CC[NH2+]CC2=O)C[C@H](C)[NH2+]1	ZINC000154272128	374050580	/nfs/dbraw/zinc/05/05/80/374050580.db2.gz	KXXNKZTXVYHCEH-UWVGGRQHSA-N	2	2	254.334	-1.373	50	0		CAAALP
O=C([C@@H]1C[NH2+]CCO1)N1CCC[C@@H](N2CC[NH2+]CC2=O)C1	ZINC000186701136	304369587	/nfs/dbraw/zinc/36/95/87/304369587.db2.gz	DIVXILNKICGIJA-NEPJUHHUSA-N	2	2	296.371	-1.602	50	0		CAAALP
NC(=O)[C@@H]1CCCN1C(=O)[C@H]([NH3+])Cc1c[nH+]c[nH]1	ZINC000005387427	170093159	/nfs/dbraw/zinc/09/31/59/170093159.db2.gz	BVQMQRWLLWQCLL-BDAKNGLRSA-N	2	2	251.290	-1.244	50	0	biogenic	CAAALP
COC(=O)C[C@H]1C[NH+]=C(N2CC[NH+](C)CC2)NC1=O	ZINC000022126977	171354453	/nfs/dbraw/zinc/35/44/53/171354453.db2.gz	UMWRQYHNNDMSHY-VIFPVBQESA-N	2	2	268.317	-1.101	50	0		CAAALP
COC(=O)C[C@@H]1C[NH+]=C(N2CC[NH+](C)CC2)NC1=O	ZINC000022126974	171354510	/nfs/dbraw/zinc/35/45/10/171354510.db2.gz	UMWRQYHNNDMSHY-SECBINFHSA-N	2	2	268.317	-1.101	50	0		CAAALP
Cc1cc(=O)[nH]c(CC[NH2+]C[C@@]2(O)C[NH2+]CCOC2)n1	ZINC000077525527	177277921	/nfs/dbraw/zinc/27/79/21/177277921.db2.gz	UAVDWKWWXFBGJV-CYBMUJFWSA-N	2	2	282.344	-1.439	50	0		CAAALP
O[C@@]1(C[NH2+]CCSc2c[nH]nn2)C[NH2+]CCOC1	ZINC000077437225	567905388	/nfs/dbraw/zinc/90/53/88/567905388.db2.gz	IDSNOHHTOHWBHM-SNVBAGLBSA-N	2	2	273.362	-1.163	50	0		CAAALP
O[C@@]1(C[NH2+]CCSc2cn[nH]n2)C[NH2+]CCOC1	ZINC000077437225	567905390	/nfs/dbraw/zinc/90/53/90/567905390.db2.gz	IDSNOHHTOHWBHM-SNVBAGLBSA-N	2	2	273.362	-1.163	50	0		CAAALP
O=C([C@@H]1C[NH2+]CCO1)N1CCC[C@H](N2CC[NH2+]CC2=O)C1	ZINC000186701114	296055309	/nfs/dbraw/zinc/05/53/09/296055309.db2.gz	DIVXILNKICGIJA-RYUDHWBXSA-N	2	2	296.371	-1.602	50	0		CAAALP
C[NH+]1CCN(C(=O)C(=O)N2CC[NH+](C)CC2)CC1	ZINC000002312436	372761454	/nfs/dbraw/zinc/76/14/54/372761454.db2.gz	VNSSOUAJGZGYBT-UHFFFAOYSA-N	2	2	254.334	-1.466	50	0		CAAALP
O=c1[nH][nH]c2c1CC[N@H+](C[C@]1(O)C[NH2+]CCOC1)CC2	ZINC000077470172	372874010	/nfs/dbraw/zinc/87/40/10/372874010.db2.gz	UJGJJRSDLUZNKY-CYBMUJFWSA-N	2	2	282.344	-1.133	50	0		CAAALP
O=c1[nH][nH]c2c1CC[N@@H+](C[C@]1(O)C[NH2+]CCOC1)CC2	ZINC000077470172	372874022	/nfs/dbraw/zinc/87/40/22/372874022.db2.gz	UJGJJRSDLUZNKY-CYBMUJFWSA-N	2	2	282.344	-1.133	50	0		CAAALP
CCS(=O)(=O)CCNC(=O)[C@@]12C[NH2+]C[C@@H]1C[N@H+](C)C2	ZINC000065372283	372861133	/nfs/dbraw/zinc/86/11/33/372861133.db2.gz	OKILATDIWZBMNJ-ZYHUDNBSSA-N	2	2	289.401	-1.312	50	0		CAAALP
CCS(=O)(=O)CCNC(=O)[C@@]12C[NH2+]C[C@@H]1C[N@@H+](C)C2	ZINC000065372283	372861140	/nfs/dbraw/zinc/86/11/40/372861140.db2.gz	OKILATDIWZBMNJ-ZYHUDNBSSA-N	2	2	289.401	-1.312	50	0		CAAALP
O=C([C@@H]1COCC[NH2+]1)N1CCC[C@@H](N2CC[NH2+]CC2=O)C1	ZINC000186637375	373507461	/nfs/dbraw/zinc/50/74/61/373507461.db2.gz	FWDKMBFSCSPJRM-NEPJUHHUSA-N	2	2	296.371	-1.602	50	0		CAAALP
CN(C[C@H](O)C[NH+]1CCOCC1)C(=O)[C@H]1CCC[NH2+]1	ZINC000237234654	373831755	/nfs/dbraw/zinc/83/17/55/373831755.db2.gz	SMVDMVKDGQXXNT-NWDGAFQWSA-N	2	2	271.361	-1.110	50	0		CAAALP
CN(C[C@@H](O)C[NH+]1CCOCC1)C(=O)[C@H]1CCC[NH2+]1	ZINC000237223455	373832232	/nfs/dbraw/zinc/83/22/32/373832232.db2.gz	SMVDMVKDGQXXNT-VXGBXAGGSA-N	2	2	271.361	-1.110	50	0		CAAALP
O[C@@]1(C[NH+]2CCN(c3cnccn3)CC2)C[NH2+]CCOC1	ZINC000077406024	177264055	/nfs/dbraw/zinc/26/40/55/177264055.db2.gz	BPWPXXIFYTYFRV-CQSZACIVSA-N	2	2	293.371	-1.051	50	0		CAAALP
O=C([C@H]1C[NH2+]CCO1)N1CCC[C@@H](N2CC[NH2+]CC2=O)C1	ZINC000186701176	372762006	/nfs/dbraw/zinc/76/20/06/372762006.db2.gz	DIVXILNKICGIJA-VXGBXAGGSA-N	2	2	296.371	-1.602	50	0		CAAALP
O=C(NCCC[N@@H+]1CCNC(=O)C1)C12C[NH2+]CC1C[NH2+]C2	ZINC000065534867	372859670	/nfs/dbraw/zinc/85/96/70/372859670.db2.gz	KPPKDLICTVRIRX-UHFFFAOYSA-N	3	2	295.387	-2.267	50	0		CAAALP
O=C(NCCC[N@H+]1CCNC(=O)C1)C12C[NH2+]CC1C[NH2+]C2	ZINC000065534867	372859678	/nfs/dbraw/zinc/85/96/78/372859678.db2.gz	KPPKDLICTVRIRX-UHFFFAOYSA-N	3	2	295.387	-2.267	50	0		CAAALP
C[NH+](C)[C@H]1CCCN(C(=O)CN2CC[NH2+]CC2=O)C1	ZINC000237045686	372909674	/nfs/dbraw/zinc/90/96/74/372909674.db2.gz	YUAWNEXRRANVEC-NSHDSACASA-N	2	2	268.361	-1.029	50	0		CAAALP
C[C@H]1CCC[NH2+][C@H]1CNC(=O)CN1CC[NH2+]CC1=O	ZINC000408525945	372925033	/nfs/dbraw/zinc/92/50/33/372925033.db2.gz	UPUWBJJEKXEAOL-QWRGUYRKSA-N	2	2	268.361	-1.078	50	0		CAAALP
O=C([C@H]1COCC[NH2+]1)N1CCC[C@H](N2CC[NH2+]CC2=O)C1	ZINC000186637392	373506589	/nfs/dbraw/zinc/50/65/89/373506589.db2.gz	FWDKMBFSCSPJRM-NWDGAFQWSA-N	2	2	296.371	-1.602	50	0		CAAALP
O[C@]1(C[NH+]2CCN(c3cnccn3)CC2)C[NH2+]CCOC1	ZINC000077406025	177264032	/nfs/dbraw/zinc/26/40/32/177264032.db2.gz	BPWPXXIFYTYFRV-AWEZNQCLSA-N	2	2	293.371	-1.051	50	0		CAAALP
Cc1cc(=O)[nH]c(CC[NH2+]C[C@]2(O)C[NH2+]CCOC2)n1	ZINC000077525519	177278227	/nfs/dbraw/zinc/27/82/27/177278227.db2.gz	UAVDWKWWXFBGJV-ZDUSSCGKSA-N	2	2	282.344	-1.439	50	0		CAAALP
O=C([C@H]1COCC[NH2+]1)N1CCC[C@@H](N2CC[NH2+]CC2=O)C1	ZINC000186637412	280144692	/nfs/dbraw/zinc/14/46/92/280144692.db2.gz	FWDKMBFSCSPJRM-VXGBXAGGSA-N	2	2	296.371	-1.602	50	0		CAAALP
C[C@@H]1CN(C(=O)CN2CC[NH2+]CC2=O)C[C@@H](C)[NH2+]1	ZINC000154272237	524778845	/nfs/dbraw/zinc/77/88/45/524778845.db2.gz	KXXNKZTXVYHCEH-NXEZZACHSA-N	2	2	254.334	-1.373	50	0		CAAALP
C[NH+]1CCN(C(=O)C[N@@H+]2CC[C@H](O)[C@H](O)C2)CC1	ZINC000670436810	545574430	/nfs/dbraw/zinc/57/44/30/545574430.db2.gz	BJFASLJJODGIDY-WDEREUQCSA-N	2	2	257.334	-1.812	50	0		CAAALP
C[NH+]1CCN(C(=O)C[N@H+]2CC[C@H](O)[C@H](O)C2)CC1	ZINC000670436810	545574433	/nfs/dbraw/zinc/57/44/33/545574433.db2.gz	BJFASLJJODGIDY-WDEREUQCSA-N	2	2	257.334	-1.812	50	0		CAAALP
CC1(C)C[N@H+](CCNC(=O)C2(O)C[NH2+]C2)CCO1	ZINC000662701816	545577929	/nfs/dbraw/zinc/57/79/29/545577929.db2.gz	SPKUZVHYUTULPM-UHFFFAOYSA-N	2	2	257.334	-1.452	50	0		CAAALP
CC1(C)C[N@@H+](CCNC(=O)C2(O)C[NH2+]C2)CCO1	ZINC000662701816	545577933	/nfs/dbraw/zinc/57/79/33/545577933.db2.gz	SPKUZVHYUTULPM-UHFFFAOYSA-N	2	2	257.334	-1.452	50	0		CAAALP
Nc1nc(N2CCS(=O)(=O)CC2)c2c([nH+]1)CC[NH2+]CC2	ZINC000072435549	567902405	/nfs/dbraw/zinc/90/24/05/567902405.db2.gz	KOZUXTQGXSTKTJ-UHFFFAOYSA-N	2	2	297.384	-1.018	50	0		CAAALP
C[NH+](C)[C@@H]1C[C@H]2C(=O)N[C@@H](Cc3c[nH]c[nH+]3)C(=O)N2C1	ZINC000823727340	776469124	/nfs/dbraw/zinc/46/91/24/776469124.db2.gz	HTAGWDMNNHQUFW-VWYCJHECSA-N	2	2	277.328	-1.018	50	0		CAAALP
C[NH+](C)[C@@H]1C[C@H]2C(=O)N[C@@H](Cc3c[nH+]c[nH]3)C(=O)N2C1	ZINC000823727340	776469136	/nfs/dbraw/zinc/46/91/36/776469136.db2.gz	HTAGWDMNNHQUFW-VWYCJHECSA-N	2	2	277.328	-1.018	50	0		CAAALP
O=c1cc(C[N@H+]2CC[C@H]3[NH2+]CCC[C@]3(CO)C2)[nH]c(=O)[nH]1	ZINC000072133694	372799832	/nfs/dbraw/zinc/79/98/32/372799832.db2.gz	IUJWDQJCNXDYHJ-BXUZGUMPSA-N	2	2	294.355	-1.000	50	0		CAAALP
O=c1cc(C[N@@H+]2CC[C@H]3[NH2+]CCC[C@]3(CO)C2)[nH]c(=O)[nH]1	ZINC000072133694	372799840	/nfs/dbraw/zinc/79/98/40/372799840.db2.gz	IUJWDQJCNXDYHJ-BXUZGUMPSA-N	2	2	294.355	-1.000	50	0		CAAALP
C[C@H]1CCC[NH2+][C@@H]1CNC(=O)CN1CC[NH2+]CC1=O	ZINC000408525946	372925815	/nfs/dbraw/zinc/92/58/15/372925815.db2.gz	UPUWBJJEKXEAOL-WDEREUQCSA-N	2	2	268.361	-1.078	50	0		CAAALP
C[NH2+][C@@H]1CCCN(C(=O)CN2CC[NH2+]CC2=O)C1	ZINC000151045664	373628220	/nfs/dbraw/zinc/62/82/20/373628220.db2.gz	GNLMRGLWBXLUPG-SNVBAGLBSA-N	2	2	254.334	-1.371	50	0		CAAALP
CN(C[C@H](O)C[NH+]1CCOCC1)C(=O)[C@@H]1CCC[NH2+]1	ZINC000237234533	373831968	/nfs/dbraw/zinc/83/19/68/373831968.db2.gz	SMVDMVKDGQXXNT-RYUDHWBXSA-N	2	2	271.361	-1.110	50	0		CAAALP
O[C@]1(C[NH2+]CCSc2c[nH]nn2)C[NH2+]CCOC1	ZINC000077437227	256879907	/nfs/dbraw/zinc/87/99/07/256879907.db2.gz	IDSNOHHTOHWBHM-JTQLQIEISA-N	2	2	273.362	-1.163	50	0		CAAALP
O[C@]1(C[NH2+]CCSc2cn[nH]n2)C[NH2+]CCOC1	ZINC000077437227	256879910	/nfs/dbraw/zinc/87/99/10/256879910.db2.gz	IDSNOHHTOHWBHM-JTQLQIEISA-N	2	2	273.362	-1.163	50	0		CAAALP
[NH3+]CCn1cc(C(=O)NCC[NH+]2CCOCC2)nn1	ZINC000089698305	328755170	/nfs/dbraw/zinc/75/51/70/328755170.db2.gz	XQBPYYROFAANTG-UHFFFAOYSA-N	2	2	268.321	-1.701	50	0		CAAALP
C[N@@H+]1CCN(c2cc(NCCO)[nH+]c(N)n2)C[C@@H]1CCO	ZINC000072439431	567902497	/nfs/dbraw/zinc/90/24/97/567902497.db2.gz	PYBBDWYZEYSBBE-JTQLQIEISA-N	2	2	296.375	-1.034	50	0		CAAALP
C[N@H+]1CCN(c2cc(NCCO)[nH+]c(N)n2)C[C@@H]1CCO	ZINC000072439431	567902498	/nfs/dbraw/zinc/90/24/98/567902498.db2.gz	PYBBDWYZEYSBBE-JTQLQIEISA-N	2	2	296.375	-1.034	50	0		CAAALP