smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCN(CC=C)c1ccc(NC(=O)c2ccc(Br)cc2)c(C(=O)[O-])c1	ZINC000064589037	569068968	/nfs/dbraw/zinc/06/89/68/569068968.db2.gz	LSKGDGUNBVHALR-UHFFFAOYSA-N	-1	0	415.287	4.578	10	30		HJEERM
COc1cccc(C=NNc2nnc(SCc3ccc(Cl)c(Cl)c3)[nH]2)c1	ZINC000006248253	557696104	/nfs/dbraw/zinc/69/61/04/557696104.db2.gz	JBQOKWUBSMLRFZ-AWQFTUOYSA-N	-1	0	408.314	4.858	10	30		HJEERM
CN1C(=O)/C(=C/c2ccc(Cl)cc2Cl)S/C1=N/c1cccc(C(=O)[O-])c1	ZINC000101132353	559143525	/nfs/dbraw/zinc/14/35/25/559143525.db2.gz	RIICHEVSUBYCMM-IRNZGAOUSA-N	-1	0	407.278	4.925	10	30		HJEERM
CC(=O)C1=C(O)C(=O)N(CCCCCCCCCCC(=O)[O-])[C@H]1c1ccccc1	ZINC000020315068	519368024	/nfs/dbraw/zinc/36/80/24/519368024.db2.gz	VCTGCUDKLCBLIB-NRFANRHFSA-N	-1	0	401.503	4.567	10	30		HJEERM
C[C@]1(C(=O)[O-])CC[C@H]2[C@H](CC[C@@H]3C[C@H](O)CC[C@@]32C)[C@H]1/C=C1/Nc2ccccc2C1=O	ZINC000004323790	557541050	/nfs/dbraw/zinc/54/10/50/557541050.db2.gz	QAIZIZYZPQNNFS-SJUHEURVSA-N	-1	0	423.553	4.873	10	30		HJEERM
CN1C(=O)/C(=C\c2ccc(Cl)cc2Cl)S/C1=N/c1cccc(C(=O)[O-])c1	ZINC000096663549	523675175	/nfs/dbraw/zinc/67/51/75/523675175.db2.gz	RIICHEVSUBYCMM-FNGWJHHRSA-N	-1	0	407.278	4.925	10	30		HJEERM
CC1(C)[C@@H]2CC[C@@H](C2)[C@@]1(C)NC(=S)N/N=C/c1cc(Cl)cc(Cl)c1[O-]	ZINC000004322285	557540895	/nfs/dbraw/zinc/54/08/95/557540895.db2.gz	UPRODJUSGUMBHY-GXSCZLKQSA-N	-1	0	400.375	4.712	10	30		HJEERM
C=C(C)[C@H](O)Cc1c([O-])c(CC=C(C)C)c(O)c2c1occ(-c1ccc(O)cc1)c2=O	ZINC000014780962	291271930	/nfs/dbraw/zinc/27/19/30/291271930.db2.gz	ZXSXDAJQZZFAON-HXUWFJFHSA-N	-1	0	422.477	4.565	10	30	biogenic	HJEERM
C[C@]1(C(=O)[O-])CC[C@H]2[C@@H](CC[C@H]3C[C@H](O)CC[C@@]32C)[C@H]1/C=C1/Nc2ccccc2C1=O	ZINC000004323786	557541002	/nfs/dbraw/zinc/54/10/02/557541002.db2.gz	QAIZIZYZPQNNFS-DBGHJJPBSA-N	-1	0	423.553	4.873	10	30		HJEERM
C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@H]1CC[C@H](C)CCOC(=O)CCC(=O)[O-]	ZINC000252672090	560040762	/nfs/dbraw/zinc/04/07/62/560040762.db2.gz	PEFFBGFCZXFQSX-PWFQQWTISA-N	-1	0	408.579	4.970	10	30	biogenic	HJEERM
C[C@]1(C(=O)[O-])CC[C@H]2[C@H](CC[C@@H]3C[C@H](O)CC[C@@]32C)[C@@H]1/C=C1/Nc2ccccc2C1=O	ZINC000215737630	568461564	/nfs/dbraw/zinc/46/15/64/568461564.db2.gz	QAIZIZYZPQNNFS-CKGUDXMRSA-N	-1	0	423.553	4.873	10	30		HJEERM
C=CCc1cc(C=C2C(=O)[N-]C(=O)N(c3ccccc3CC)C2=O)cc(OCC)c1O	ZINC000034234754	519125929	/nfs/dbraw/zinc/12/59/29/519125929.db2.gz	APVWSVKZGCJVIA-AQTBWJFISA-N	-1	0	420.465	4.589	10	30		HJEERM
C=CCc1cc(C=C2C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc(OC)c1OC	ZINC000033323376	519125891	/nfs/dbraw/zinc/12/58/91/519125891.db2.gz	FKZZGBGYEWSZDY-UNOMPAQXSA-N	-1	0	420.465	4.556	10	30		HJEERM
C[C@]1(C(=O)[O-])CC[C@@H]2[C@@H](CC[C@@H]3C[C@H](O)CC[C@@]32C)[C@@H]1/C=C1/Nc2ccccc2C1=O	ZINC000215737478	568461548	/nfs/dbraw/zinc/46/15/48/568461548.db2.gz	QAIZIZYZPQNNFS-BAICGCSQSA-N	-1	0	423.553	4.873	10	30		HJEERM
C=C1C[C@]23C[C@H]1CC[C@@]2(O)[C@]1(C)CC[C@@H](OC(=O)/C(C)=C\C)[C@@](C)(C(=O)[O-])[C@H]1CC3	ZINC000238772032	518666916	/nfs/dbraw/zinc/66/69/16/518666916.db2.gz	OMEDWFNWWHKRJU-UWZXKBJASA-N	-1	0	416.558	4.643	10	30		HJEERM
COc1ccc(/C=C\C(=O)c2ccccc2[O-])cc1COc1ccc(NC(C)=O)cc1	ZINC000033456433	523435085	/nfs/dbraw/zinc/43/50/85/523435085.db2.gz	ANXRORRCENSHMN-QPEQYQDCSA-N	-1	0	417.461	4.834	10	30		HJEERM
Cc1cc(/C(c2ccccc2S(=O)(=O)[O-])=C2/C=C(C)C(=O)C=C2C)c(C)cc1O	ZINC000025762947	526081141	/nfs/dbraw/zinc/08/11/41/526081141.db2.gz	WRRLLJYTSAASLP-NMWGTECJSA-N	-1	0	410.491	4.533	10	30		HJEERM
C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1CC[C@H](C)CCOC(=O)CCC(=O)[O-]	ZINC000252672088	560040756	/nfs/dbraw/zinc/04/07/56/560040756.db2.gz	PEFFBGFCZXFQSX-CBUQDTOWSA-N	-1	0	408.579	4.970	10	30	biogenic	HJEERM
C[C@]1(C(=O)[O-])CC[C@H]2[C@@H](CC[C@@H]3C[C@H](O)CC[C@@]32C)[C@@H]1/C=C1/Nc2ccccc2C1=O	ZINC000215737526	568461560	/nfs/dbraw/zinc/46/15/60/568461560.db2.gz	QAIZIZYZPQNNFS-DVZSTDQASA-N	-1	0	423.553	4.873	10	30		HJEERM
C=C(C)[C@H](O)Cc1cc(-c2coc3cc([O-])c(CC=C(C)C)c(O)c3c2=O)ccc1O	ZINC000014780934	518643961	/nfs/dbraw/zinc/64/39/61/518643961.db2.gz	VTPPCNLZUDSZGM-HXUWFJFHSA-N	-1	0	422.477	4.565	10	30	biogenic,in-vitro	HJEERM
C[C@]1(C(=O)[O-])CC[C@H]2[C@H](CC[C@H]3C[C@H](O)CC[C@@]32C)[C@H]1/C=C1/Nc2ccccc2C1=O	ZINC000004323789	557541040	/nfs/dbraw/zinc/54/10/40/557541040.db2.gz	QAIZIZYZPQNNFS-MAEPBYMWSA-N	-1	0	423.553	4.873	10	30		HJEERM
C=C(C)[C@@H](O)Cc1c([O-])c(CC=C(C)C)c(O)c2c1occ(-c1ccc(O)cc1)c2=O	ZINC000014780964	291271912	/nfs/dbraw/zinc/27/19/12/291271912.db2.gz	ZXSXDAJQZZFAON-FQEVSTJZSA-N	-1	0	422.477	4.565	10	30	biogenic,in-vitro	HJEERM
CN1C(=O)/C(=C/c2ccc(Cl)cc2Cl)S/C1=N\c1cccc(C(=O)[O-])c1	ZINC000016934269	558809329	/nfs/dbraw/zinc/80/93/29/558809329.db2.gz	RIICHEVSUBYCMM-RXJSKKHESA-N	-1	0	407.278	4.925	10	30		HJEERM
C=CCN(CC=C)c1cc(C(=O)[O-])c2cc(NC(=O)c3ccc(C)cc3)ccc2n1	ZINC000033010287	518773586	/nfs/dbraw/zinc/77/35/86/518773586.db2.gz	SROFUPLFZRGRQQ-UHFFFAOYSA-N	-1	0	401.466	4.672	10	30		HJEERM
C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@H]1CC[C@@H](C)CCOC(=O)CCC(=O)[O-]	ZINC000252672089	560040744	/nfs/dbraw/zinc/04/07/44/560040744.db2.gz	PEFFBGFCZXFQSX-KCIRWWNTSA-N	-1	0	408.579	4.970	10	30	biogenic	HJEERM
C=C(C)[C@H](O)Cc1c([O-])c(CC=C(C)C)c2occ(-c3ccc(O)cc3)c(=O)c2c1O	ZINC000014780951	291272180	/nfs/dbraw/zinc/27/21/80/291272180.db2.gz	MHYBVRYBSLBMGT-HXUWFJFHSA-N	-1	0	422.477	4.565	10	30	biogenic	HJEERM
C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1CC[C@@H](C)CCOC(=O)CCC(=O)[O-]	ZINC000252672091	560040793	/nfs/dbraw/zinc/04/07/93/560040793.db2.gz	PEFFBGFCZXFQSX-WPCBAXQWSA-N	-1	0	408.579	4.970	10	30	biogenic	HJEERM
COc1ccc(/C=C2/S/C(=N/c3ccc(Cl)c(C(=O)[O-])c3)N(C)C2=O)cc1C	ZINC000033293857	523410009	/nfs/dbraw/zinc/41/00/09/523410009.db2.gz	UJDDEONMKLVXFV-HUEMVUINSA-N	-1	0	416.886	4.589	10	30		HJEERM
C=C(C)[C@@H](O)Cc1c([O-])c(CC=C(C)C)c2occ(-c3ccc(O)cc3)c(=O)c2c1O	ZINC000014780953	291271908	/nfs/dbraw/zinc/27/19/08/291271908.db2.gz	MHYBVRYBSLBMGT-FQEVSTJZSA-N	-1	0	422.477	4.565	10	30	biogenic,in-vitro	HJEERM
CC1(C)[C@H]2CC[C@H](C2)[C@@]1(C)NC(=S)N/N=C/c1cc(Cl)cc(Cl)c1[O-]	ZINC000004322286	557540859	/nfs/dbraw/zinc/54/08/59/557540859.db2.gz	UPRODJUSGUMBHY-LTDFWNDGSA-N	-1	0	400.375	4.712	10	30		HJEERM
CC(=O)C1=C(O)C(=O)N(CCCCCCCCCCC(=O)[O-])[C@@H]1c1ccccc1	ZINC000020315063	519369000	/nfs/dbraw/zinc/36/90/00/519369000.db2.gz	VCTGCUDKLCBLIB-OAQYLSRUSA-N	-1	0	401.503	4.567	10	30		HJEERM
Cc1cc(Cl)nc(Cl)c1C(=O)[N-]C(=O)O/N=C\c1c(Cl)cccc1Cl	ZINC000033376813	524919300	/nfs/dbraw/zinc/91/93/00/524919300.db2.gz	UZIXMFCAANGRTC-IOXNKQMXSA-N	-1	0	421.067	4.904	10	30		HJEERM
C=C(C)[C@@H](O)Cc1cc(-c2coc3cc([O-])c(CC=C(C)C)c(O)c3c2=O)ccc1O	ZINC000014780937	518642432	/nfs/dbraw/zinc/64/24/32/518642432.db2.gz	VTPPCNLZUDSZGM-FQEVSTJZSA-N	-1	0	422.477	4.565	10	30	biogenic	HJEERM
C[C@]1(C(=O)[O-])CC[C@H]2[C@@H](CC[C@@H]3C[C@H](O)CC[C@@]32C)[C@H]1/C=C1/Nc2ccccc2C1=O	ZINC000004323788	557541083	/nfs/dbraw/zinc/54/10/83/557541083.db2.gz	QAIZIZYZPQNNFS-ACRWDSGXSA-N	-1	0	423.553	4.873	10	30		HJEERM