smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NN=C(N)SCCCCSC(N)=NN	ZINC000001664839	181185585	/nfs/dbraw/zinc/18/55/85/181185585.db2.gz	MUIVABLVMPFUSQ-UHFFFAOYSA-N	0	3	236.370	-0.390	40	30		BBEBHN
NN=C(N)SCCCSC(N)=NN	ZINC000001668306	181185753	/nfs/dbraw/zinc/18/57/53/181185753.db2.gz	IDAOEKSUGRXVHA-UHFFFAOYSA-N	0	3	222.343	-0.780	40	30		BBEBHN
CC(=NNC(=N)N)c1cnc(N)nc1C	ZINC000005521365	188277795	/nfs/dbraw/zinc/27/77/95/188277795.db2.gz	MASPFZSUJMFSEB-RZNTYIFUSA-N	0	3	207.241	-0.426	40	30		BBEBHN
C[C@H](O)C[C@@H]([C@H](O)CN=NC(N)=S)N(C)C	ZINC000005763049	342769760	/nfs/dbraw/zinc/76/97/60/342769760.db2.gz	MSMBGNRBLMLLRG-WLQCJXNWSA-N	0	3	248.352	-0.721	40	30		BBEBHN
CC(=NNC(=N)N)c1cnc(N)nc1C	ZINC000016941054	188106732	/nfs/dbraw/zinc/10/67/32/188106732.db2.gz	MASPFZSUJMFSEB-LHHJGKSTSA-N	0	3	207.241	-0.635	40	30		BBEBHN
N=C(N)NN=C1C=C2CC(=NNC(=N)N)C=C2C1	ZINC000017140178	181187404	/nfs/dbraw/zinc/18/74/04/181187404.db2.gz	MDYDMSAXZOSPNT-DUGOVBPYSA-N	0	3	246.278	-0.675	40	30		BBEBHN
N=C(N)NN=Cc1ccccc1C=NNC(=N)N	ZINC000017324675	181188187	/nfs/dbraw/zinc/18/81/87/181188187.db2.gz	XQGFLANISMSNDR-OPCYYNASSA-N	0	3	246.278	-0.679	40	30		BBEBHN
NC(N)=NNC=NN=Cc1ccccc1O	ZINC000017352481	181190839	/nfs/dbraw/zinc/19/08/39/181190839.db2.gz	MTHFNYSMPZSYPI-XGICHPGQSA-N	0	3	220.236	-0.258	40	30		BBEBHN
N=C(N)Nc1ccccc1S(N)(=O)=O	ZINC000019418228	181322810	/nfs/dbraw/zinc/32/28/10/181322810.db2.gz	NWWWMBQGDCAYMS-UHFFFAOYSA-N	0	3	214.250	-0.761	40	30		BBEBHN
CN1CCN(C(=N)Nc2ncccn2)CC1	ZINC000020799861	173062488	/nfs/dbraw/zinc/06/24/88/173062488.db2.gz	VWYREBGNJVSXCU-UHFFFAOYSA-N	0	3	220.280	-0.330	40	30		BBEBHN
N/C(CN1CCN(C2CCOCC2)CC1)=N\O	ZINC000069290246	345783853	/nfs/dbraw/zinc/78/38/53/345783853.db2.gz	CYKVDKUATJPRQY-UHFFFAOYSA-N	0	3	242.323	-0.471	40	30		BBEBHN
NCC(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000071755677	181378753	/nfs/dbraw/zinc/37/87/53/181378753.db2.gz	IKAIKUBBJHFNBZ-LURJTMIESA-N	0	3	203.242	-0.516	40	30	endogenous,in-man	BBEBHN
C=C1C[C@@H](CO)C[C@@]1(CN)S(C)(=O)=O	ZINC000096532385	385282675	/nfs/dbraw/zinc/28/26/75/385282675.db2.gz	XIDGBMWWWBLNPC-BDAKNGLRSA-N	0	3	219.306	-0.313	40	30		BBEBHN
C=C1C[C@@H](CO)C[C@]1(CN)S(C)(=O)=O	ZINC000096532387	188223889	/nfs/dbraw/zinc/22/38/89/188223889.db2.gz	XIDGBMWWWBLNPC-RKDXNWHRSA-N	0	3	219.306	-0.313	40	30		BBEBHN
C=C1C[C@H](CO)C[C@@]1(CN)S(C)(=O)=O	ZINC000096532389	187361930	/nfs/dbraw/zinc/36/19/30/187361930.db2.gz	XIDGBMWWWBLNPC-IUCAKERBSA-N	0	3	219.306	-0.313	40	30		BBEBHN
C=C1C[C@H](CO)C[C@]1(CN)S(C)(=O)=O	ZINC000096532391	188051156	/nfs/dbraw/zinc/05/11/56/188051156.db2.gz	XIDGBMWWWBLNPC-DTWKUNHWSA-N	0	3	219.306	-0.313	40	30		BBEBHN
O=C(ON1C(=O)CCC1=O)[C@H]1CCCNC1	ZINC000100362743	384635644	/nfs/dbraw/zinc/63/56/44/384635644.db2.gz	BRHWNQZHBWCWBE-ZETCQYMHSA-N	0	3	226.232	-0.407	40	30		BBEBHN
O=C(ON1C(=O)CCC1=O)[C@@H]1CCCNC1	ZINC000100362749	384636697	/nfs/dbraw/zinc/63/66/97/384636697.db2.gz	BRHWNQZHBWCWBE-SSDOTTSWSA-N	0	3	226.232	-0.407	40	30		BBEBHN
CN1c2ccccc2C(=NNC(=N)N)C1=O	ZINC000100872977	384656001	/nfs/dbraw/zinc/65/60/01/384656001.db2.gz	GCRIAOWJCDPQNR-MDWZMJQESA-N	0	3	217.232	-0.150	40	30		BBEBHN
CN(C)/C=N\c1cc(=O)n(C)c(=O)n1C	ZINC000103032330	172352523	/nfs/dbraw/zinc/35/25/23/172352523.db2.gz	WXPDRYSTJQKFDQ-POHAHGRESA-N	0	3	210.237	-0.695	40	30		BBEBHN
N=C(N)NN=C1C=C2CC(=NNC(=N)N)C=C2C1	ZINC000104231709	181188331	/nfs/dbraw/zinc/18/83/31/181188331.db2.gz	MDYDMSAXZOSPNT-AUYDJSIHSA-N	0	3	246.278	-0.675	40	30		BBEBHN
N=C(N)NN=Cc1ccccc1C=NNC(=N)N	ZINC000104390144	181188397	/nfs/dbraw/zinc/18/83/97/181188397.db2.gz	XQGFLANISMSNDR-KNBRTIFXSA-N	0	3	246.278	-0.679	40	30		BBEBHN
N/C(CN1CCN(c2ccncc2)CC1)=N\O	ZINC000109443298	343786365	/nfs/dbraw/zinc/78/63/65/343786365.db2.gz	JZKYDBCYQQALMI-UHFFFAOYSA-N	0	3	235.291	-0.050	40	30		BBEBHN
NC(=N[O-])c1c(N)[n+](=O)c2ccccc2n1O	ZINC000408526120	136207481	/nfs/dbraw/zinc/20/74/81/136207481.db2.gz	OKNJGANYCAIULW-UHFFFAOYSA-O	0	3	236.211	-0.530	40	30		BBEBHN
C#CCn1nc2c(c1CN)CS(=O)(=O)CC2	ZINC000409438472	343844241	/nfs/dbraw/zinc/84/42/41/343844241.db2.gz	LLTXQTMWNDTVIF-UHFFFAOYSA-N	0	3	239.300	-0.554	40	30		BBEBHN
C#C[C@]1(O)CCCC[C@@H]1N[C@@H](C)C(N)=O	ZINC000536553478	398189963	/nfs/dbraw/zinc/18/99/63/398189963.db2.gz	MZCIRKGVJKLXGH-QXEWZRGKSA-N	0	3	210.277	-0.243	40	30		BBEBHN
C#C[C@]1(O)CCCC[C@@H]1N[C@H](C)C(N)=O	ZINC000536553491	323898665	/nfs/dbraw/zinc/89/86/65/323898665.db2.gz	MZCIRKGVJKLXGH-YWVKMMECSA-N	0	3	210.277	-0.243	40	30		BBEBHN
NCC#Cc1cnn(CC(=O)N2CCCC2)c1	ZINC000585142720	344176041	/nfs/dbraw/zinc/17/60/41/344176041.db2.gz	AHCAMSDZEAWERC-UHFFFAOYSA-N	0	3	232.287	-0.184	40	30		BBEBHN
CCOC(=O)Cn1cc(C#CCN)cn1	ZINC000585142820	398282155	/nfs/dbraw/zinc/28/21/55/398282155.db2.gz	GZNHYMBWFLUTIN-UHFFFAOYSA-N	0	3	207.233	-0.244	40	30		BBEBHN