smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1Nc2c(Cl)c(Cl)ccc2C(=O)C1N=Nc1ccc([N+](=O)[O-])cc1	ZINC000072177701	205317622	/nfs/dbraw/zinc/31/76/22/205317622.db2.gz	QNVVEPNUXBIHCT-MOSHPQCFSA-N	0	2	379.159	4.154	1	30		GIEFLN
Cc1cc(C)nc(NN=C2c3ccccc3N(Cc3ccc(Cl)cc3)C2=O)n1	ZINC000100508730	524580297	/nfs/dbraw/zinc/58/02/97/524580297.db2.gz	MODAZBVZMIRDOV-PLRJNAJWSA-N	0	2	391.862	4.110	3	30		GIEFLN
CC[C@@H](C)/C=C(\C)C=CC=CC(=O)c1c(O)c(-c2ccc(O)cc2)cn(O)c1=O	ZINC000033833942	291136861	/nfs/dbraw/zinc/13/68/61/291136861.db2.gz	LJUJZTYMRBJWDZ-NWDJEBEPSA-N	0	2	395.455	4.451	1	30	biogenic,in-vitro	GIEFLN
C=C1[NH+]=C(c2ccccc2)C(C(=O)[O-])[C@H](C#Cc2ccccc2)C1C(=O)OCC	ZINC000026578121	206254439	/nfs/dbraw/zinc/25/44/39/206254439.db2.gz	AHGQCZIBMNDMQZ-ICBALBMBSA-N	0	2	387.435	4.431	1	30		GIEFLN
C=C(C)[C@H](O)CC/C(C)=C/Cc1c(O)cc(O)c(C(=O)c2ccccc2)c1O	ZINC000015120691	206261493	/nfs/dbraw/zinc/26/14/93/206261493.db2.gz	SQVLUKXMKYWAOR-IKFRKZOMSA-N	0	2	382.456	4.240	1	30		GIEFLN
CCOc1ccc(NC2=C(Cl)C(=O)c3[nH]c(-c4ccccc4)nc3C2=O)cc1	ZINC000029048761	207353171	/nfs/dbraw/zinc/35/31/71/207353171.db2.gz	PLFCUQRUABJZIA-UHFFFAOYSA-N	0	2	393.830	4.417	1	30		GIEFLN
CCOc1ccc(NC2=C(Cl)C(=O)c3nc(-c4ccccc4)[nH]c3C2=O)cc1	ZINC000029048761	207353176	/nfs/dbraw/zinc/35/31/76/207353176.db2.gz	PLFCUQRUABJZIA-UHFFFAOYSA-N	0	2	393.830	4.417	1	30		GIEFLN
CCCCCCCCCCCCCCCOc1c(O)oc([C@@H](O)CO)c1O	ZINC000100973045	208385497	/nfs/dbraw/zinc/38/54/97/208385497.db2.gz	KAGVTWFRBPIJGZ-PKOBYXMFSA-N	0	2	386.529	4.142	1	30		GIEFLN
CN(C(S)=C1C(=O)c2cc(Cl)ccc2N(C)C1=O)c1cccc(Cl)c1	ZINC000102187470	535930704	/nfs/dbraw/zinc/93/07/04/535930704.db2.gz	JOUGJHWGTHRZNY-OBGWFSINSA-N	0	2	393.295	4.430	1	30		GIEFLN
CCCCCCCCCCCCCCCOc1c(O)oc([C@H](O)CO)c1O	ZINC000100973039	208384526	/nfs/dbraw/zinc/38/45/26/208384526.db2.gz	KAGVTWFRBPIJGZ-IEBWSBKVSA-N	0	2	386.529	4.142	1	30		GIEFLN
Cc1cccc(S[C@]2(CC#Cc3ccc(Cl)cc3)SC(=O)NC2=O)n1	ZINC000026028861	206254219	/nfs/dbraw/zinc/25/42/19/206254219.db2.gz	ZYHOZIBPDTUFNR-GOSISDBHSA-N	0	2	388.901	4.257	1	30		GIEFLN
O=C([O-])CCCCO/N=C(/[C@@H](Cc1ccccn1)n1cc[nH+]c1)C1CCCCC1	ZINC000013738921	206997116	/nfs/dbraw/zinc/99/71/16/206997116.db2.gz	RGKFRDSUSCQIBX-YQTDWGFQSA-N	0	2	398.507	4.270	1	30		GIEFLN
CCCCCCCCCCCCC/C=C\[C@@H](O)[C@H]([NH3+])CO[P@@](=O)([O-])O	ZINC000008220229	560207369	/nfs/dbraw/zinc/20/73/69/560207369.db2.gz	DUYSYHSSBDVJSM-NELOFGKNSA-N	0	2	379.478	4.041	1	30	in-vitro	GIEFLN
CCCCCCCCCCCCC/C=C\[C@@H](O)[C@H]([NH3+])CO[P@](=O)([O-])O	ZINC000008220229	560207370	/nfs/dbraw/zinc/20/73/70/560207370.db2.gz	DUYSYHSSBDVJSM-NELOFGKNSA-N	0	2	379.478	4.041	1	30	in-vitro	GIEFLN
Cc1cccc(S[C@@]2(CC#Cc3ccc(Cl)cc3)SC(=O)NC2=O)n1	ZINC000026028851	209177908	/nfs/dbraw/zinc/17/79/08/209177908.db2.gz	ZYHOZIBPDTUFNR-SFHVURJKSA-N	0	2	388.901	4.257	1	30		GIEFLN
Cc1ccc2nc(NC(=O)C(=O)C(C#N)c3nc4ccccc4s3)sc2c1	ZINC000001622380	209334018	/nfs/dbraw/zinc/33/40/18/209334018.db2.gz	UVGQCQNVEBLCAY-LLVKDONJSA-N	0	2	392.465	4.029	1	30		GIEFLN
O=C(/C=C/c1ccc2c(c1)Cc1sc(Nc3ccc(F)cc3F)nc1-2)NO	ZINC000096923422	211352889	/nfs/dbraw/zinc/35/28/89/211352889.db2.gz	PGGMXEAKTUEIOT-QHHAFSJGSA-N	0	2	385.395	4.255	1	30		GIEFLN
CC(C)=CC=C1C(=O)c2ccccc2C(O)=C1OS(=O)(=O)c1ccc(C)cc1	ZINC000084596091	211171257	/nfs/dbraw/zinc/17/12/57/211171257.db2.gz	BEGPCZRXAITNKB-UHFFFAOYSA-N	0	2	396.464	4.390	1	30		GIEFLN
CN(C(S)=C1C(=O)c2cc(Cl)ccc2N(C)C1=O)c1ccc(Cl)cc1	ZINC000101256961	535931378	/nfs/dbraw/zinc/93/13/78/535931378.db2.gz	NBKCBASULXMMHK-OBGWFSINSA-N	0	2	393.295	4.430	1	30		GIEFLN
N#Cc1c(=O)[nH]c(Sc2nc3ccccc3nc2Cl)nc1-c1ccccc1	ZINC000066101929	211001641	/nfs/dbraw/zinc/00/16/41/211001641.db2.gz	IUCMLYQNNCYYDG-UHFFFAOYSA-N	0	2	391.843	4.469	1	30		GIEFLN
COc1cc2c(c(O)c1C(=O)/C=C/c1ccc(O)cc1)C(OC)=CC(C)(C)O2	ZINC000095099546	291137123	/nfs/dbraw/zinc/13/71/23/291137123.db2.gz	NREBUKKDYRXTIL-JXMROGBWSA-N	0	2	382.412	4.161	1	30	biogenic,in-vitro	GIEFLN
CCCCCCCCCCCCCCCOc1c(O)oc([C@H](O)CO)c1O	ZINC000100973041	222465058	/nfs/dbraw/zinc/46/50/58/222465058.db2.gz	KAGVTWFRBPIJGZ-MJGOQNOKSA-N	0	2	386.529	4.142	1	30		GIEFLN
N#Cc1ccccc1COc1cc(=O)c2c(O)c(O)c(-c3ccccc3)oc-2c1	ZINC000064548409	222072993	/nfs/dbraw/zinc/07/29/93/222072993.db2.gz	QJENBLAIQKISIC-UHFFFAOYSA-N	0	2	385.375	4.322	1	30		GIEFLN
C=CCN(C(=S)c1c(O)c2cc(Cl)ccc2n(C)c1=O)c1ccccc1	ZINC000101252506	212078104	/nfs/dbraw/zinc/07/81/04/212078104.db2.gz	NAVUJEGBSBPLJZ-UHFFFAOYSA-N	0	2	384.888	4.266	1	30		GIEFLN
N#Cc1ccccc1COc1c(=O)c2c(O)cc(O)cc2oc1-c1ccccc1	ZINC000064527746	222072602	/nfs/dbraw/zinc/07/26/02/222072602.db2.gz	PABIRVMPUWNWJY-UHFFFAOYSA-N	0	2	385.375	4.322	1	30		GIEFLN
N#Cc1cccc(COc2c(=O)c3c(O)cc(O)cc3oc2-c2ccccc2)c1	ZINC000064527350	222071782	/nfs/dbraw/zinc/07/17/82/222071782.db2.gz	IDMMCQLNDXIKBL-UHFFFAOYSA-N	0	2	385.375	4.322	1	30		GIEFLN