smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C#CCOc1ccc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)c2ccccc2NC3=O)cc1OC	ZINC000408568577	557465927	/nfs/dbraw/zinc/46/59/27/557465927.db2.gz	IAWYTDNALFXKBA-RQNJPMPDSA-N	1	2	407.426	2.275	40	30		HEEBLO
C#CCOc1ccc([C@H]2[C@@H]([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)c2ccccc2NC3=O)cc1OC	ZINC000408568577	557465928	/nfs/dbraw/zinc/46/59/28/557465928.db2.gz	IAWYTDNALFXKBA-RQNJPMPDSA-N	1	2	407.426	2.275	40	30		HEEBLO
CC[NH+](CC)c1ccc(N2C(=NC(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101301368	559144573	/nfs/dbraw/zinc/14/45/73/559144573.db2.gz	RLYRUBBDTUORIQ-VFAFWLKOSA-N	1	2	406.533	2.048	40	30		HEEBLO
Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)Nc1ccc(CC#N)cc1	ZINC000216862173	568468612	/nfs/dbraw/zinc/46/86/12/568468612.db2.gz	BTQBEOJZKYPPAJ-UHFFFAOYSA-N	1	2	412.515	2.250	40	30		HEEBLO
C[NH+]1CCN(N=Cc2c(=O)n(-c3ccc([N+](=O)[O-])cc3)[nH]c2-c2ccccc2)CC1	ZINC000005719711	557670385	/nfs/dbraw/zinc/67/03/85/557670385.db2.gz	XCJJBFKVGPORBL-PXLXIMEGSA-N	1	2	406.446	2.322	40	30		HEEBLO
CCN(CC)c1ccc(C=[NH+]Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])c(O)c1	ZINC000009186024	569391735	/nfs/dbraw/zinc/39/17/35/569391735.db2.gz	YPWDWFMINGBFAD-YBFXNURJSA-N	1	2	407.452	2.240	40	30		HEEBLO
C=CCNc1nc(N2CC[NH+](CCO)CC2)nc2c1C(=O)C[C@@H](c1ccccc1)C2	ZINC000020801887	518964591	/nfs/dbraw/zinc/96/45/91/518964591.db2.gz	MXFQTMDAUFRUSV-SFHVURJKSA-N	1	2	407.518	2.102	40	30		HEEBLO
C#CCOc1ccc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)c2ccccc2NC3=O)cc1OC	ZINC000408568574	557465948	/nfs/dbraw/zinc/46/59/48/557465948.db2.gz	IAWYTDNALFXKBA-OHTVPHGASA-N	1	2	407.426	2.275	40	30		HEEBLO
C#CCOc1ccc([C@@H]2[C@H](C)[NH2+][C@]3(c4ccccc4NC3=O)[C@H]2[N+](=O)[O-])cc1OC	ZINC000408568574	557465951	/nfs/dbraw/zinc/46/59/51/557465951.db2.gz	IAWYTDNALFXKBA-OHTVPHGASA-N	1	2	407.426	2.275	40	30		HEEBLO
CC[NH+](CC)c1ccc(N2C(=NC(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101301367	559144592	/nfs/dbraw/zinc/14/45/92/559144592.db2.gz	RLYRUBBDTUORIQ-FTFAEBDGSA-N	1	2	406.533	2.048	40	30		HEEBLO
C=CCNc1nc(N2CC[NH+](CCO)CC2)nc2c1C(=O)C[C@H](c1ccccc1)C2	ZINC000020801884	518964904	/nfs/dbraw/zinc/96/49/04/518964904.db2.gz	MXFQTMDAUFRUSV-GOSISDBHSA-N	1	2	407.518	2.102	40	30		HEEBLO
C=CCOc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)cc1	ZINC000216866940	569022962	/nfs/dbraw/zinc/02/29/62/569022962.db2.gz	GLAIISQMHZFBMY-UHFFFAOYSA-N	1	2	415.515	2.440	40	30		HEEBLO
CCN(CC)S(=O)(=O)c1ccc(N[NH+]=Cc2ccc(N3CCOCC3)s2)nc1	ZINC000007982229	560636324	/nfs/dbraw/zinc/63/63/24/560636324.db2.gz	LSCFAXGEDDSJLN-DEDYPNTBSA-N	1	2	423.564	2.456	40	30		HEEBLO
COc1ccc(C(=O)N=C(NCCc2c[nH]c[nH+]2)Nc2nc(C)cc(C)n2)cc1OC	ZINC000018077388	560871046	/nfs/dbraw/zinc/87/10/46/560871046.db2.gz	KPAOECJVLNPAHL-UHFFFAOYSA-N	1	2	423.477	2.274	40	30		HEEBLO
COc1ccc(C(=O)N=C(NCCc2c[nH+]c[nH]2)Nc2nc(C)cc(C)n2)cc1OC	ZINC000018077388	560871047	/nfs/dbraw/zinc/87/10/47/560871047.db2.gz	KPAOECJVLNPAHL-UHFFFAOYSA-N	1	2	423.477	2.274	40	30		HEEBLO
N#Cc1cccc(C(=O)N2Cc3c[nH+]cn3[C@H](C(=O)NCCc3cccs3)C2)c1	ZINC000585096144	568742110	/nfs/dbraw/zinc/74/21/10/568742110.db2.gz	UWJWKDMPENDBLK-IBGZPJMESA-N	1	2	405.483	2.372	40	30		HEEBLO
CC[NH+](CC)c1ccc(N2C(=NC(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101301376	559144558	/nfs/dbraw/zinc/14/45/58/559144558.db2.gz	RLYRUBBDTUORIQ-XSAFGROZSA-N	1	2	406.533	2.048	40	30		HEEBLO
COc1c(C[N@@H+]2CCC[C@@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)c(C)nn1C	ZINC000585293303	571308114	/nfs/dbraw/zinc/30/81/14/571308114.db2.gz	DZCUXMIFJQGJHC-LJQANCHMSA-N	1	2	404.478	2.875	40	30		HEEBLO
COc1c(C[N@H+]2CCC[C@@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)c(C)nn1C	ZINC000585293303	571308115	/nfs/dbraw/zinc/30/81/15/571308115.db2.gz	DZCUXMIFJQGJHC-LJQANCHMSA-N	1	2	404.478	2.875	40	30		HEEBLO
CS(=O)(=O)Nc1cc(-c2noc([C@@H]3CCC[N@@H+]3Cc3ccc(C#N)cc3)n2)ccn1	ZINC000035425558	560080918	/nfs/dbraw/zinc/08/09/18/560080918.db2.gz	QGYGAZBGUQXSJG-KRWDZBQOSA-N	1	2	424.486	2.712	40	30	biogenic,in-vitro	HEEBLO
CS(=O)(=O)Nc1cc(-c2noc([C@@H]3CCC[N@H+]3Cc3ccc(C#N)cc3)n2)ccn1	ZINC000035425558	560080921	/nfs/dbraw/zinc/08/09/21/560080921.db2.gz	QGYGAZBGUQXSJG-KRWDZBQOSA-N	1	2	424.486	2.712	40	30	biogenic,in-vitro	HEEBLO
Cc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1S(=O)(=O)N1CC[NH+](C)CC1	ZINC000216855885	568468264	/nfs/dbraw/zinc/46/82/64/568468264.db2.gz	DJXWHGNTDMKHQI-UHFFFAOYSA-N	1	2	412.515	2.250	40	30		HEEBLO
CS(=O)(=O)OC[C@@H]1CO[C@](Cn2cc[nH+]c2)(c2ccc(Cl)cc2Cl)O1	ZINC000038334168	525231899	/nfs/dbraw/zinc/23/18/99/525231899.db2.gz	RSLKNHRJTOZPGF-WFASDCNBSA-N	1	2	407.275	2.435	40	30		HEEBLO
CCOC(=O)NC1([NH+]=C(Nc2ccccc2)N2CCOCC2)Oc2ccccc2O1	ZINC000005315613	557644488	/nfs/dbraw/zinc/64/44/88/557644488.db2.gz	KSBKLOVSXVPWAY-UHFFFAOYSA-N	1	2	412.446	2.425	40	30		HEEBLO
CC(C)Nc1nc(NC2CC2)c2c([nH+]1)CCN(S(=O)(=O)c1ccc(C#N)cc1)C2	ZINC000096254183	559105825	/nfs/dbraw/zinc/10/58/25/559105825.db2.gz	NHDKHVYWDYCJGV-UHFFFAOYSA-N	1	2	412.519	2.490	40	30		HEEBLO
CC[NH+](CC)c1ccc(N2C(=NC(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101301371	559144546	/nfs/dbraw/zinc/14/45/46/559144546.db2.gz	RLYRUBBDTUORIQ-SJTPKYKMSA-N	1	2	406.533	2.048	40	30		HEEBLO
N#Cc1cccc(C(=O)N2Cc3c[nH+]cn3[C@@H](C(=O)NCCc3cccs3)C2)c1	ZINC000585096145	568742307	/nfs/dbraw/zinc/74/23/07/568742307.db2.gz	UWJWKDMPENDBLK-LJQANCHMSA-N	1	2	405.483	2.372	40	30		HEEBLO
C[N@@H+]1CCNC(=O)[C@H]1CC(=O)NC1(C#Cc2cnc3ccccc3c2)CCCCC1	ZINC000019590169	569018130	/nfs/dbraw/zinc/01/81/30/569018130.db2.gz	VFLXFZIZACOFCC-OAQYLSRUSA-N	1	2	404.514	2.226	40	30		HEEBLO
C[N@H+]1CCNC(=O)[C@H]1CC(=O)NC1(C#Cc2cnc3ccccc3c2)CCCCC1	ZINC000019590169	569018131	/nfs/dbraw/zinc/01/81/31/569018131.db2.gz	VFLXFZIZACOFCC-OAQYLSRUSA-N	1	2	404.514	2.226	40	30		HEEBLO
C[N@@H+]1CCNC(=O)[C@@H]1CC(=O)NC1(C#Cc2cnc3ccccc3c2)CCCCC1	ZINC000019590168	569018123	/nfs/dbraw/zinc/01/81/23/569018123.db2.gz	VFLXFZIZACOFCC-NRFANRHFSA-N	1	2	404.514	2.226	40	30		HEEBLO
C[N@H+]1CCNC(=O)[C@@H]1CC(=O)NC1(C#Cc2cnc3ccccc3c2)CCCCC1	ZINC000019590168	569018124	/nfs/dbraw/zinc/01/81/24/569018124.db2.gz	VFLXFZIZACOFCC-NRFANRHFSA-N	1	2	404.514	2.226	40	30		HEEBLO
C#CCOc1ccc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)c2ccccc2NC3=O)cc1OC	ZINC000408568572	557465884	/nfs/dbraw/zinc/46/58/84/557465884.db2.gz	IAWYTDNALFXKBA-KUBZRAOGSA-N	1	2	407.426	2.275	40	30		HEEBLO
C#CCOc1ccc([C@H]2[C@@H]([N+](=O)[O-])[C@]3([NH2+][C@H]2C)c2ccccc2NC3=O)cc1OC	ZINC000408568572	557465888	/nfs/dbraw/zinc/46/58/88/557465888.db2.gz	IAWYTDNALFXKBA-KUBZRAOGSA-N	1	2	407.426	2.275	40	30		HEEBLO
CN(C)c1ncc(C[N@@H+]2CCC[C@@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)cn1	ZINC000585293412	571304839	/nfs/dbraw/zinc/30/48/39/571304839.db2.gz	GZIZDMXQDCFAOD-LJQANCHMSA-N	1	2	401.478	2.680	40	30		HEEBLO
CN(C)c1ncc(C[N@H+]2CCC[C@@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)cn1	ZINC000585293412	571304840	/nfs/dbraw/zinc/30/48/40/571304840.db2.gz	GZIZDMXQDCFAOD-LJQANCHMSA-N	1	2	401.478	2.680	40	30		HEEBLO
C#CCOc1ccc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)c2ccccc2NC3=O)cc1OC	ZINC000408568566	557465935	/nfs/dbraw/zinc/46/59/35/557465935.db2.gz	IAWYTDNALFXKBA-FPKWKJMRSA-N	1	2	407.426	2.275	40	30		HEEBLO
C#CCOc1ccc([C@@H]2[C@H](C)[NH2+][C@@]3(c4ccccc4NC3=O)[C@H]2[N+](=O)[O-])cc1OC	ZINC000408568566	557465941	/nfs/dbraw/zinc/46/59/41/557465941.db2.gz	IAWYTDNALFXKBA-FPKWKJMRSA-N	1	2	407.426	2.275	40	30		HEEBLO
CN(C)c1ncc(C[N@@H+]2CCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)cn1	ZINC000585293410	571304829	/nfs/dbraw/zinc/30/48/29/571304829.db2.gz	GZIZDMXQDCFAOD-IBGZPJMESA-N	1	2	401.478	2.680	40	30		HEEBLO
CN(C)c1ncc(C[N@H+]2CCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)cn1	ZINC000585293410	571304830	/nfs/dbraw/zinc/30/48/30/571304830.db2.gz	GZIZDMXQDCFAOD-IBGZPJMESA-N	1	2	401.478	2.680	40	30		HEEBLO
O=C1c2ccccc2C(=O)C1=Cc1cc([N+](=O)[O-])ccc1N1CC[NH+](CCO)CC1	ZINC000059490092	568708221	/nfs/dbraw/zinc/70/82/21/568708221.db2.gz	XSYGBNAKHRRPAU-UHFFFAOYSA-N	1	2	407.426	2.172	40	30		HEEBLO
N#Cc1ccc(CNC(=O)[C@@H]2Cc3[nH]c[nH+]c3CN2C(=O)NC2CCCCC2)cc1	ZINC000015676162	291211380	/nfs/dbraw/zinc/21/13/80/291211380.db2.gz	YOCXXKCIRXQNSB-FQEVSTJZSA-N	1	2	406.490	2.367	40	30	biogenic,in-vitro	HEEBLO
N#Cc1ccc(CNC(=O)[C@@H]2Cc3[nH+]c[nH]c3CN2C(=O)NC2CCCCC2)cc1	ZINC000015676162	291211382	/nfs/dbraw/zinc/21/13/82/291211382.db2.gz	YOCXXKCIRXQNSB-FQEVSTJZSA-N	1	2	406.490	2.367	40	30	biogenic,in-vitro	HEEBLO
Cc1ccc(S(=O)(=O)NC(=NCCc2c[nH]c[nH+]2)Nc2nc(C)cc(C)n2)cc1	ZINC000014729892	558665089	/nfs/dbraw/zinc/66/50/89/558665089.db2.gz	KJPMKGPMULPXQP-UHFFFAOYSA-N	1	2	413.507	2.114	40	30		HEEBLO
Cc1ccc(S(=O)(=O)NC(=NCCc2c[nH+]c[nH]2)Nc2nc(C)cc(C)n2)cc1	ZINC000014729892	558665092	/nfs/dbraw/zinc/66/50/92/558665092.db2.gz	KJPMKGPMULPXQP-UHFFFAOYSA-N	1	2	413.507	2.114	40	30		HEEBLO
COc1c(C[N@@H+]2CCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)c(C)nn1C	ZINC000585293300	571308075	/nfs/dbraw/zinc/30/80/75/571308075.db2.gz	DZCUXMIFJQGJHC-IBGZPJMESA-N	1	2	404.478	2.875	40	30		HEEBLO
COc1c(C[N@H+]2CCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)c(C)nn1C	ZINC000585293300	571308076	/nfs/dbraw/zinc/30/80/76/571308076.db2.gz	DZCUXMIFJQGJHC-IBGZPJMESA-N	1	2	404.478	2.875	40	30		HEEBLO
COc1cc(OC)cc(C(=O)N=C(NCCc2c[nH]c[nH+]2)Nc2nc(C)cc(C)n2)c1	ZINC000018077382	560871107	/nfs/dbraw/zinc/87/11/07/560871107.db2.gz	AISANPJVZVRIML-UHFFFAOYSA-N	1	2	423.477	2.274	40	30		HEEBLO
COc1cc(OC)cc(C(=O)N=C(NCCc2c[nH+]c[nH]2)Nc2nc(C)cc(C)n2)c1	ZINC000018077382	560871108	/nfs/dbraw/zinc/87/11/08/560871108.db2.gz	AISANPJVZVRIML-UHFFFAOYSA-N	1	2	423.477	2.274	40	30		HEEBLO
COc1ccc(OCC(=O)N=C(NCCc2c[nH]c[nH+]2)Nc2nc(C)cc(C)n2)cc1	ZINC000007343681	560750318	/nfs/dbraw/zinc/75/03/18/560750318.db2.gz	GIASJOKTFMWYBO-UHFFFAOYSA-N	1	2	423.477	2.031	40	30		HEEBLO
COc1ccc(OCC(=O)N=C(NCCc2c[nH+]c[nH]2)Nc2nc(C)cc(C)n2)cc1	ZINC000007343681	560750319	/nfs/dbraw/zinc/75/03/19/560750319.db2.gz	GIASJOKTFMWYBO-UHFFFAOYSA-N	1	2	423.477	2.031	40	30		HEEBLO
COCC[NH+]1CCN(C(=O)c2ccc(-n3cccn3)c(C#Cc3cccnc3)c2)CC1	ZINC000019593414	569018181	/nfs/dbraw/zinc/01/81/81/569018181.db2.gz	AGEBBWOMQYMCMC-UHFFFAOYSA-N	1	2	415.497	2.071	40	30		HEEBLO