smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)=CCC/C(C)=C/Cc1c(O)cc(O)c2c(=O)c3c(CC=C(C)C)cc(O)c(O)c3oc12	ZINC000014829676	560227123	/nfs/dbraw/zinc/22/71/23/560227123.db2.gz	QAOGQIBMQCOARS-LICLKQGHSA-N	0	2	464.558	6.513	1	10	biogenic,in-vitro	JKCFLN
CC(C)=CCC/C(C)=C/Cc1c(=O)cc(O)c2c(O)c3c(CC=C(C)C)cc(O)c(O)c3oc1-2	ZINC000014829676	560227125	/nfs/dbraw/zinc/22/71/25/560227125.db2.gz	QAOGQIBMQCOARS-LICLKQGHSA-N	0	2	464.558	6.513	1	10	biogenic,in-vitro	JKCFLN
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)NCc1ccc(NCc2cc([N+](=O)[O-])ccc2O)cc1	ZINC000013553373	562973370	/nfs/dbraw/zinc/97/33/70/562973370.db2.gz	OTDXWTORNPMHHR-FMNCTDSISA-N	0	2	469.582	5.006	1	10		JKCFLN
O=c1c(CCSCc2ccccc2)c(O)n(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1	ZINC000028520907	563066322	/nfs/dbraw/zinc/06/63/22/563066322.db2.gz	YMTWBADQTPTCKF-UHFFFAOYSA-N	0	2	471.409	6.228	1	10		JKCFLN
O=C(CCCc1c(O)n(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)c1=O)c1ccc(F)cc1	ZINC000028521053	563066348	/nfs/dbraw/zinc/06/63/48/563066348.db2.gz	GMTWYXIIAOLTTJ-UHFFFAOYSA-N	0	2	485.342	6.097	1	10		JKCFLN
O=c1c2ccc(O)cc2oc(-c2ccc(O)cc2)c1Cc1cccc(-c2ccc(O)c(O)c2)c1	ZINC000040953920	563160343	/nfs/dbraw/zinc/16/03/43/563160343.db2.gz	SGPKRPYZTYSRBC-UHFFFAOYSA-N	0	2	452.462	5.540	1	10		JKCFLN
CC(C)=CCCC(C)=CCc1c(O)c(O)c(CC=C(C)C)c2c(=O)c3c(O)cc(O)cc3oc12	ZINC000015120666	571732310	/nfs/dbraw/zinc/73/23/10/571732310.db2.gz	GPHYDWLQZOOUFR-LICLKQGHSA-N	0	2	464.558	6.513	1	10	endogenous,in-man	JKCFLN
CC(C)=CCCC(C)=CCc1c(O)c(O)c(CC=C(C)C)c2c(O)c3c(O)cc(=O)cc-3oc12	ZINC000015120666	571732323	/nfs/dbraw/zinc/73/23/23/571732323.db2.gz	GPHYDWLQZOOUFR-LICLKQGHSA-N	0	2	464.558	6.513	1	10	endogenous,in-man	JKCFLN
COc1c(O)c2c(=O)cc(O)cc-2oc1-c1ccc(O)c(O)c1C[C@@H]1C(C)=CCCC1(C)C	ZINC000014825107	560226940	/nfs/dbraw/zinc/22/69/40/560226940.db2.gz	DKEBDGCVXCFMIM-QGZVFWFLSA-N	0	2	452.503	5.216	1	10	biogenic,in-vitro	JKCFLN
COc1c(=O)c2c(O)cc(O)cc2oc1-c1ccc(O)c(O)c1C[C@@H]1C(C)=CCCC1(C)C	ZINC000014825107	560226941	/nfs/dbraw/zinc/22/69/41/560226941.db2.gz	DKEBDGCVXCFMIM-QGZVFWFLSA-N	0	2	452.503	5.216	1	10	biogenic,in-vitro	JKCFLN
CC(C)=CCCC(C)=CCc1c(O)c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c21	ZINC000013393282	562962197	/nfs/dbraw/zinc/96/21/97/562962197.db2.gz	YACCKSNWKYYRID-LICLKQGHSA-N	0	2	464.558	6.513	1	10	biogenic,in-vitro	JKCFLN
Nc1ccc(Cn2c[nH+]cc2CNc2ccc(-c3cccc(C(=O)[O-])c3)c(-c3ccccc3)c2)cc1	ZINC000013471851	562965695	/nfs/dbraw/zinc/96/56/95/562965695.db2.gz	VUEFSYMFLPPOHV-UHFFFAOYSA-N	0	2	474.564	6.158	1	10		JKCFLN
CC(C)=CCCC(C)=CCc1c(O)c(O)cc2c(O)c3c(O)c(CC=C(C)C)c(=O)cc-3oc21	ZINC000015253951	563011491	/nfs/dbraw/zinc/01/14/91/563011491.db2.gz	QRQRZDHZRAXLKZ-LICLKQGHSA-N	0	2	464.558	6.513	1	10	biogenic,in-vitro	JKCFLN
CCOP(=O)(OCC)[C@H](c1cc(Cl)cc(Cl)c1O)N1CCN(c2ccccn2)CC1	ZINC000026819012	563035529	/nfs/dbraw/zinc/03/55/29/563035529.db2.gz	APPHRMVEPJKIDI-HXUWFJFHSA-N	0	2	474.325	5.181	1	10		JKCFLN
O=c1c(CCCCCc2ccccc2)c(O)n(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1	ZINC000028472114	563065515	/nfs/dbraw/zinc/06/55/15/563065515.db2.gz	QBZJPHFDLWJYLM-UHFFFAOYSA-N	0	2	467.396	6.708	1	10		JKCFLN
O=c1c(CCOCc2ccccc2)c(O)n(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1	ZINC000028520814	563066243	/nfs/dbraw/zinc/06/62/43/563066243.db2.gz	CRHLZQOANCPAFQ-UHFFFAOYSA-N	0	2	455.341	5.511	1	10		JKCFLN
O=S(=O)(Nc1cc(Cl)c(O)c(Cl)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	ZINC000040939037	563158605	/nfs/dbraw/zinc/15/86/05/563158605.db2.gz	ACWHRFLYYZPVJJ-UHFFFAOYSA-N	0	2	454.175	5.537	1	10		JKCFLN
O=c1c2ccc(O)cc2oc(-c2ccc(O)cc2)c1Cc1ccc(-c2ccc(O)c(O)c2)cc1	ZINC000040956861	563161017	/nfs/dbraw/zinc/16/10/17/563161017.db2.gz	RPVCRYUGYBZLQH-UHFFFAOYSA-N	0	2	452.462	5.540	1	10		JKCFLN
CC(C)=CCC/C(C)=C/Cc1c(=O)cc2oc3c(cc(O)c(O)c3CC=C(C)C)c(O)c-2c1O	ZINC000015253948	560229604	/nfs/dbraw/zinc/22/96/04/560229604.db2.gz	PWWHMSASQNNPJB-LICLKQGHSA-N	0	2	464.558	6.513	1	10	biogenic,in-vitro	JKCFLN
Cc1cccc(CCCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)[O-])cc2)[nH+]1	ZINC000013782262	562992492	/nfs/dbraw/zinc/99/24/92/562992492.db2.gz	TVAMZQXNBANJAA-LJAQVGFWSA-N	0	2	494.591	5.740	1	10		JKCFLN
O=c1cc(-c2ccccc2Cl)oc2c(NS(=O)(=O)c3ccccc3C(F)(F)F)ccc(O)c12	ZINC000013879124	563004226	/nfs/dbraw/zinc/00/42/26/563004226.db2.gz	NWVZDHBLPHJVMB-UHFFFAOYSA-N	0	2	495.862	5.639	3	10		JKCFLN
O=C1OC(=Cc2cc(C(F)(F)F)ccc2Cl)C(O)=C1c1ccc(N2CCOCC2)c(F)c1	ZINC000028567816	563069876	/nfs/dbraw/zinc/06/98/76/563069876.db2.gz	SLEMINBFDUIZIX-WQRHYEAKSA-N	0	2	469.818	5.202	1	10		JKCFLN
CCCCN(Cc1cc(Cl)cc(Cl)c1O)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1	ZINC000034946703	563117518	/nfs/dbraw/zinc/11/75/18/563117518.db2.gz	VBTYDVKMVDEHCS-UHFFFAOYSA-N	0	2	490.271	6.818	1	10		JKCFLN
CC(C)=CCc1c(O)c(O)c(CC=C(C)C)c2c(=O)c3c(O)c(CCC(C)(C)O)c(O)cc3oc12	ZINC000095486191	560061696	/nfs/dbraw/zinc/06/16/96/560061696.db2.gz	RVNLEEKNNJWINH-UHFFFAOYSA-N	0	2	482.573	5.490	1	10	biogenic,in-vitro	JKCFLN
CC(C)=CCCc1c(O)c2c(=O)cc3c(c-2oc1-c1cc(O)c(O)cc1O)C=CC(C)(C)O3	ZINC000095485991	560061813	/nfs/dbraw/zinc/06/18/13/560061813.db2.gz	HCFVHHXYLWEKCW-UHFFFAOYSA-N	0	2	450.487	5.365	1	10	biogenic,in-vitro	JKCFLN
CCc1ccc(S(=O)(=O)Nc2ccc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)cc1	ZINC000013879110	563004195	/nfs/dbraw/zinc/00/41/95/563004195.db2.gz	REBAPJFKOYTSMA-UHFFFAOYSA-N	0	2	455.919	5.182	3	10		JKCFLN
CCOP(=O)(OCC)[C@@H](c1cc(Cl)cc(Cl)c1O)N1CCN(c2ccccn2)CC1	ZINC000026819017	563035500	/nfs/dbraw/zinc/03/55/00/563035500.db2.gz	APPHRMVEPJKIDI-FQEVSTJZSA-N	0	2	474.325	5.181	1	10		JKCFLN
COc1c(O)c2c(=O)c3c(c(CC=C(C)C)c-2oc1-c1ccc(O)c(O)c1)OC(C)(C)C=C3	ZINC000013379919	560215773	/nfs/dbraw/zinc/21/57/73/560215773.db2.gz	TZNGSVFGJAHTSV-UHFFFAOYSA-N	0	2	450.487	5.278	1	10	biogenic,in-vitro	JKCFLN
COc1c(=O)c2c(O)c3c(c(CC=C(C)C)c2oc1-c1ccc(O)c(O)c1)OC(C)(C)C=C3	ZINC000013379919	560215774	/nfs/dbraw/zinc/21/57/74/560215774.db2.gz	TZNGSVFGJAHTSV-UHFFFAOYSA-N	0	2	450.487	5.278	1	10	biogenic,in-vitro	JKCFLN
COc1c(O)c2c(=O)c(C/C=C(\C)CCC=C(C)C)c(O)cc-2oc1-c1ccc(O)c(O)c1	ZINC000015120639	563011176	/nfs/dbraw/zinc/01/11/76/563011176.db2.gz	SFMXXEOUUFGNQC-OVCLIPMQSA-N	0	2	452.503	5.526	1	10	biogenic,in-vitro	JKCFLN
COc1c(=O)c2c(O)c(C/C=C(\C)CCC=C(C)C)c(O)cc2oc1-c1ccc(O)c(O)c1	ZINC000015120639	563011177	/nfs/dbraw/zinc/01/11/77/563011177.db2.gz	SFMXXEOUUFGNQC-OVCLIPMQSA-N	0	2	452.503	5.526	1	10	biogenic,in-vitro	JKCFLN
O=C(CCc1c(O)n(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)c1=O)c1ccc(F)cc1	ZINC000028521466	563066412	/nfs/dbraw/zinc/06/64/12/563066412.db2.gz	IGOGKYHBWQTHGX-UHFFFAOYSA-N	0	2	471.315	5.707	1	10		JKCFLN
CC(C)=CCC/C(C)=C/Cc1c(=O)c(CC=C(C)C)c(O)c2c(O)c3cc(O)c(O)cc3oc1-2	ZINC000053313135	563205817	/nfs/dbraw/zinc/20/58/17/563205817.db2.gz	ZSAZEWMZIUEOKG-LICLKQGHSA-N	0	2	464.558	6.513	1	10		JKCFLN
CC(C)=CCc1cc2c(=O)c3c(O)c(CC=C(C)C)c(O)c(CC=C(C)C)c3oc2c(O)c1O	ZINC000014763943	519442993	/nfs/dbraw/zinc/44/29/93/519442993.db2.gz	UVAAZIOBAWMBHC-UHFFFAOYSA-N	0	2	464.558	6.295	1	10		JKCFLN
O=c1c(CCCCCCc2ccccc2)c(O)n(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1	ZINC000028477558	563066061	/nfs/dbraw/zinc/06/60/61/563066061.db2.gz	OQFFEHHVKRCXNU-UHFFFAOYSA-N	0	2	481.423	7.098	1	10		JKCFLN
O=c1c(CCCCc2ccccc2)c(O)n(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1	ZINC000028521853	563066380	/nfs/dbraw/zinc/06/63/80/563066380.db2.gz	HDPPBOUCXWPAML-UHFFFAOYSA-N	0	2	453.369	6.317	1	10		JKCFLN
O=C(Nc1cccc(Cl)c1)c1cc(Cl)ccc1NS(=O)(=O)c1cccc2nsnc21	ZINC000028870619	563084112	/nfs/dbraw/zinc/08/41/12/563084112.db2.gz	OQTPNEYQXFECAO-UHFFFAOYSA-N	0	2	479.370	5.051	1	10		JKCFLN