smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000002572100	570291256	/nfs/dbraw/zinc/29/12/56/570291256.db2.gz	SIKRQBHORYFZFT-RMIALFOJSA-N	-1	3	394.428	-1.139	40	0		GAABHM
C[C@@H](NC(=O)C1=C[C@@H]([N-]S(=O)(=O)c2cccs2)[C@@H](O)[C@H](O)C1)C(N)=O	ZINC000004221777	208539991	/nfs/dbraw/zinc/53/99/91/208539991.db2.gz	CDVBDLJZBASUJT-UGKPPGOTSA-N	-1	3	389.455	-1.563	40	0	biogenic,in-vitro	GAABHM
NC(=O)CCNC(=O)C1=C[C@@H]([N-]S(=O)(=O)c2cccs2)[C@@H](O)[C@H](O)C1	ZINC000004221816	530174458	/nfs/dbraw/zinc/17/44/58/530174458.db2.gz	YOEXNBZIKHLVCN-GIPNMCIBSA-N	-1	3	389.455	-1.562	40	0	biogenic,in-vitro	GAABHM
CC(=O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000004425887	570629362	/nfs/dbraw/zinc/62/93/62/570629362.db2.gz	GWZWJYSFWAOCJZ-OWTLIXCDSA-N	-1	3	388.304	-1.000	40	0		GAABHM
CC(=O)OC[C@@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000004425889	570629299	/nfs/dbraw/zinc/62/92/99/570629299.db2.gz	GWZWJYSFWAOCJZ-ZJQBRPOHSA-N	-1	3	388.304	-1.000	40	0		GAABHM
CC(=O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000004425892	570629381	/nfs/dbraw/zinc/62/93/81/570629381.db2.gz	GWZWJYSFWAOCJZ-NRWUCQMLSA-N	-1	3	388.304	-1.000	40	0		GAABHM
CC(=O)OC[C@@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000004425894	570629338	/nfs/dbraw/zinc/62/93/38/570629338.db2.gz	GWZWJYSFWAOCJZ-KZVDOYCCSA-N	-1	3	388.304	-1.000	40	0		GAABHM
O=C(Nc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]1)c1ccccc1	ZINC000004534263	204051399	/nfs/dbraw/zinc/05/13/99/204051399.db2.gz	WZKJANWNNBJHRS-YVYGNJPRSA-N	-1	3	387.352	-1.017	40	0		GAABHM
O=C(Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]1)c1ccccc1	ZINC000004534264	570382282	/nfs/dbraw/zinc/38/22/82/570382282.db2.gz	WZKJANWNNBJHRS-OBOQGBEESA-N	-1	3	387.352	-1.017	40	0		GAABHM
O=C(Nc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[n-]1)c1ccccc1	ZINC000004534265	570843836	/nfs/dbraw/zinc/84/38/36/570843836.db2.gz	WZKJANWNNBJHRS-QMABLASFSA-N	-1	3	387.352	-1.017	40	0		GAABHM
O=C(Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[n-]1)c1ccccc1	ZINC000004534266	570382428	/nfs/dbraw/zinc/38/24/28/570382428.db2.gz	WZKJANWNNBJHRS-HMECCHRJSA-N	-1	3	387.352	-1.017	40	0		GAABHM
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](NC(=O)[C@H](N)CCC(=O)[O-])[C@H]1O	ZINC000004830518	204079243	/nfs/dbraw/zinc/07/92/43/204079243.db2.gz	BISOTIWDXUTHGX-IQSYXSGOSA-N	-1	3	395.376	-2.664	40	0		GAABHM
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](NC(=O)[C@H](N)CCC(=O)[O-])[C@H]1O	ZINC000004830519	204078922	/nfs/dbraw/zinc/07/89/22/204078922.db2.gz	BISOTIWDXUTHGX-UQCUPIGKSA-N	-1	3	395.376	-2.664	40	0		GAABHM
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](NC(=O)[C@H](N)CCC(=O)[O-])[C@@H]1O	ZINC000004830520	570409497	/nfs/dbraw/zinc/40/94/97/570409497.db2.gz	BISOTIWDXUTHGX-ATUQFCLDSA-N	-1	3	395.376	-2.664	40	0		GAABHM
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](NC(=O)[C@H](N)CCC(=O)[O-])[C@@H]1O	ZINC000004830521	570409395	/nfs/dbraw/zinc/40/93/95/570409395.db2.gz	BISOTIWDXUTHGX-ZFDYCRIMSA-N	-1	3	395.376	-2.664	40	0		GAABHM
C[C@H]1O[C@@H](OC2[C@H](O)[C@H](O)C(O)[C@H](O)[C@@H]2O)[C@@H](N)C[C@H]1NC(=N)C(=O)[O-]	ZINC000004975128	560200369	/nfs/dbraw/zinc/20/03/69/560200369.db2.gz	PVTHJAPFENJVNC-FDXZUQFESA-N	-1	3	379.366	-4.328	40	0	in-vitro	GAABHM
Cc1[nH]c(=O)[n-]c(=O)c1C=CC(=O)N[C@@H](CO)C[S@@](=O)C[S@](C)=O	ZINC000005410764	209189973	/nfs/dbraw/zinc/18/99/73/209189973.db2.gz	ZIMCIWWBWLSQCN-SLXIMNNBSA-N	-1	3	377.444	-2.053	40	0	in-vitro	GAABHM
Cc1[nH]c(=O)[n-]c(=O)c1C=CC(=O)N[C@H](CO)C[S@@](=O)C[S@](C)=O	ZINC000005410767	206249453	/nfs/dbraw/zinc/24/94/53/206249453.db2.gz	ZIMCIWWBWLSQCN-SYQUJAFLSA-N	-1	3	377.444	-2.053	40	0	in-vitro	GAABHM
O=C([O-])[C@H](Cc1c[nH]c2ccc(O)cc12)NC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O	ZINC000005567551	570446473	/nfs/dbraw/zinc/44/64/73/570446473.db2.gz	KIZITXJYDFCILU-ZAPJKBGESA-N	-1	3	382.369	-1.740	40	0		GAABHM
O=C([O-])[C@@H](Cc1c[nH]c2ccc(O)cc12)NC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O	ZINC000005567552	570446325	/nfs/dbraw/zinc/44/63/25/570446325.db2.gz	KIZITXJYDFCILU-DRXUAVOGSA-N	-1	3	382.369	-1.740	40	0		GAABHM
O=C([O-])[C@H](Cc1c[nH]c2ccc(O)cc12)NC[C@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O	ZINC000005567554	204140362	/nfs/dbraw/zinc/14/03/62/204140362.db2.gz	KIZITXJYDFCILU-GHYKFQNRSA-N	-1	3	382.369	-1.740	40	0		GAABHM
O=C([O-])[C@@H](Cc1c[nH]c2ccc(O)cc12)NC[C@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O	ZINC000005567555	570446452	/nfs/dbraw/zinc/44/64/52/570446452.db2.gz	KIZITXJYDFCILU-IETPZCKNSA-N	-1	3	382.369	-1.740	40	0		GAABHM
C[C@@H]1O[C@@H](OC2[C@H](O)[C@H](O)C(O)[C@H](O)[C@@H]2O)[C@@H](N)C[C@H]1NC(=N)C(=O)[O-]	ZINC000008582189	221044679	/nfs/dbraw/zinc/04/46/79/221044679.db2.gz	PVTHJAPFENJVNC-KERLUFOJSA-N	-1	3	379.366	-4.328	40	0	in-vitro	GAABHM
O=c1[n-]cnc2c1nc(N1CCN(CCO)CC1)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000019142457	207104164	/nfs/dbraw/zinc/10/41/64/207104164.db2.gz	NSJDMSBFUJXXCX-XDYICZGBSA-N	-1	3	396.404	-3.155	40	0		GAABHM
O=c1[n-]cnc2c1nc(N1CCN(CCO)CC1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000019142461	210229259	/nfs/dbraw/zinc/22/92/59/210229259.db2.gz	NSJDMSBFUJXXCX-LIBKGXAOSA-N	-1	3	396.404	-3.155	40	0		GAABHM
O=c1[n-]cnc2c1nc(N1CCN(CCO)CC1)n2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	ZINC000020111426	204701750	/nfs/dbraw/zinc/70/17/50/204701750.db2.gz	NSJDMSBFUJXXCX-OXUWNYNTSA-N	-1	3	396.404	-3.155	40	0		GAABHM
O=S(=O)([N-]C[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCOCC1)c1cccs1	ZINC000020464788	530173236	/nfs/dbraw/zinc/17/32/36/530173236.db2.gz	ZOUXJRNHOXALNV-UVLXDEKHSA-N	-1	3	378.472	-1.152	40	0	biogenic,in-vitro	GAABHM
CN1CCN([C@H]2[C@@H](C[N-]S(=O)(=O)c3cccs3)O[C@@H](CO)[C@H]2O)CC1	ZINC000020465137	530173252	/nfs/dbraw/zinc/17/32/52/530173252.db2.gz	SRLSEYJDTFMBOK-PAPYEOQZSA-N	-1	3	391.515	-1.237	40	0	biogenic,in-vitro	GAABHM
O=c1[n-]cnc2c1nc(N1CCN(CCO)CC1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000033907378	570423865	/nfs/dbraw/zinc/42/38/65/570423865.db2.gz	NSJDMSBFUJXXCX-NFOTXUCKSA-N	-1	3	396.404	-3.155	40	0		GAABHM
O=c1[n-]cnc2c1nc(N1CCN(CCO)CC1)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000033907379	570423789	/nfs/dbraw/zinc/42/37/89/570423789.db2.gz	NSJDMSBFUJXXCX-AYIJCJCZSA-N	-1	3	396.404	-3.155	40	0		GAABHM
CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(I)c(=O)[n-]c1=O	ZINC000038496188	530078487	/nfs/dbraw/zinc/07/84/87/530078487.db2.gz	PLVDDNNLEWFJNQ-JXOAFFINSA-N	-1	3	384.126	-1.593	40	0		GAABHM
C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]2O)[C@@H](N)C[C@@H]1NC(=N)C(=O)[O-]	ZINC000100045947	570251482	/nfs/dbraw/zinc/25/14/82/570251482.db2.gz	PVTHJAPFENJVNC-AIPKCJGJSA-N	-1	3	379.366	-4.328	40	0	in-vitro	GAABHM
Cc1[nH]c(=O)[n-]c(=O)c1C=CC(=O)N[C@@H](CO)C[S@@](=O)C[S@](C)=O	ZINC000104187562	530077711	/nfs/dbraw/zinc/07/77/11/530077711.db2.gz	ZIMCIWWBWLSQCN-YBHVISBUSA-N	-1	3	377.444	-1.229	40	0		GAABHM
Cc1[nH]c(=O)[n-]c(=O)c1C=CC(=O)N[C@H](CO)C[S@@](=O)C[S@](C)=O	ZINC000104187566	530077734	/nfs/dbraw/zinc/07/77/34/530077734.db2.gz	ZIMCIWWBWLSQCN-ORGDAMOCSA-N	-1	3	377.444	-1.229	40	0		GAABHM
Cc1cn([C@H]2CN(C(=O)[C@@H](N)CC(=O)[O-])C[C@H](O)C[C@]2(C)O)c(=O)[nH]c1=O	ZINC000257238673	570767350	/nfs/dbraw/zinc/76/73/50/570767350.db2.gz	HLZRWMHPMRINON-INLINHOESA-N	-1	3	384.389	-2.055	40	0		GAABHM
Cc1cn([C@H]2CN(C(=O)[C@@H](N)CCC(=O)[O-])C[C@H](O)C[C@]2(C)O)c(=O)[nH]c1=O	ZINC000257306588	209072809	/nfs/dbraw/zinc/07/28/09/209072809.db2.gz	SUYOMEVZIQYZMM-QLQJRFMMSA-N	-1	3	398.416	-1.665	40	0		GAABHM
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)N(CCN)[C@@H]1CS(=O)(=O)C[C@@H]1O	ZINC000575426163	530103268	/nfs/dbraw/zinc/10/32/68/530103268.db2.gz	NRVWTERJUQXGED-NEPJUHHUSA-N	-1	3	392.455	-1.199	40	0		GAABHM
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)N(CCN)[C@H]1CS(=O)(=O)C[C@H]1O	ZINC000575426164	530103292	/nfs/dbraw/zinc/10/32/92/530103292.db2.gz	NRVWTERJUQXGED-NWDGAFQWSA-N	-1	3	392.455	-1.199	40	0		GAABHM
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)N(CCN)[C@H]1CS(=O)(=O)C[C@@H]1O	ZINC000575426165	530103260	/nfs/dbraw/zinc/10/32/60/530103260.db2.gz	NRVWTERJUQXGED-RYUDHWBXSA-N	-1	3	392.455	-1.199	40	0		GAABHM
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)N(CCN)[C@@H]1CS(=O)(=O)C[C@H]1O	ZINC000575426166	530103154	/nfs/dbraw/zinc/10/31/54/530103154.db2.gz	NRVWTERJUQXGED-VXGBXAGGSA-N	-1	3	392.455	-1.199	40	0		GAABHM
CN(C)CCn1nnnc1SC[C@@H]1CS[C@@H]2[C@@H](N)C(=O)N2[C@@H]1C(=O)[O-]	ZINC000584578788	530109302	/nfs/dbraw/zinc/10/93/02/530109302.db2.gz	ZPVMFSAZTVIFLR-FTYOSLGDSA-N	-1	3	387.491	-1.361	40	0		GAABHM
CN(C)CCn1nnnc1SC[C@@H]1CS[C@@H]2[C@H](N)C(=O)N2[C@@H]1C(=O)[O-]	ZINC000584578789	530109208	/nfs/dbraw/zinc/10/92/08/530109208.db2.gz	ZPVMFSAZTVIFLR-QCBRBAQYSA-N	-1	3	387.491	-1.361	40	0		GAABHM
CN(C)CCn1nnnc1SC[C@@H]1CS[C@@H]2[C@@H](N)C(=O)N2[C@H]1C(=O)[O-]	ZINC000584578790	530109326	/nfs/dbraw/zinc/10/93/26/530109326.db2.gz	ZPVMFSAZTVIFLR-WYOJIJJFSA-N	-1	3	387.491	-1.361	40	0		GAABHM
CN(C)CCn1nnnc1SC[C@@H]1CS[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)[O-]	ZINC000584578791	530109365	/nfs/dbraw/zinc/10/93/65/530109365.db2.gz	ZPVMFSAZTVIFLR-YSSBGUOXSA-N	-1	3	387.491	-1.361	40	0		GAABHM