smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC[NH+]1CCN(C(=O)/C(C#N)=c2/s/c(=C\c3ccc(Cl)cc3)c(=O)n2-c2ccccc2)CC1	ZINC000033482457	521659816	/nfs/dbraw/zinc/65/98/16/521659816.db2.gz	XGNGWXNPWRLTLS-JAQJGPGCSA-N	1	1	479.005	2.220	40	30		JEEBMO
CC[NH+]1CCN(C(=O)/C(C#N)=c2\s/c(=C/c3cccc(Cl)c3)c(=O)n2-c2ccc(F)cc2)CC1	ZINC000097993603	569748805	/nfs/dbraw/zinc/74/88/05/569748805.db2.gz	BPTCPRQORCHWCR-HQTVGPENSA-N	1	1	496.995	2.359	40	30		JEEBMO
CC[NH+]1CCN(C(=O)/C(C#N)=c2\s/c(=C/c3ccc(Cl)cc3)c(=O)n2-c2ccccc2)CC1	ZINC000033482461	521659626	/nfs/dbraw/zinc/65/96/26/521659626.db2.gz	XGNGWXNPWRLTLS-XONZCVNRSA-N	1	1	479.005	2.220	40	30		JEEBMO
CC(=O)N1CCC([N@@H+]2C[C@H]3C[C@H](Cn4c(=O)ccc(NC(=O)c5ccc(C#N)cc5)c43)C2)CC1	ZINC000015672364	555929329	/nfs/dbraw/zinc/92/93/29/555929329.db2.gz	IHBJBNQMPMBMMD-PZJWPPBQSA-N	1	1	459.550	2.402	40	30	biogenic,in-vitro	JEEBMO
COCc1cc(C)[nH+]c(NNC=C2C(=O)NC(=S)N(c3ccc(C)c(C)c3)C2=O)c1C#N	ZINC000016312261	556134906	/nfs/dbraw/zinc/13/49/06/556134906.db2.gz	MLWGBMAJWRLSIC-ATXJHCGVSA-N	1	1	450.524	2.487	40	30		JEEBMO
CC[NH+]1CCN(C(=O)/C(C#N)=c2\s/c(=C\c3ccc(C)cc3C)c(=O)n2-c2ccccc2C)CC1	ZINC000028733952	556340591	/nfs/dbraw/zinc/34/05/91/556340591.db2.gz	GHDVVBDDAZZZDE-LKEYXPSUSA-N	1	1	486.641	2.491	40	30		JEEBMO
C=CCn1c2nnc(SCC(=O)NCC(C)(C)[NH+]3C[C@H](C)O[C@@H](C)C3)n2c2ccccc2c1=O	ZINC000025445020	556216042	/nfs/dbraw/zinc/21/60/42/556216042.db2.gz	CCPSQHCEKUZYCR-IRXDYDNUSA-N	1	1	484.626	2.326	40	30		JEEBMO
COCc1cc(C)[nH+]c(NNC=C2C(=O)NC(=S)N(c3ccc(C)c(C)c3)C2=O)c1C#N	ZINC000016312264	556134871	/nfs/dbraw/zinc/13/48/71/556134871.db2.gz	MLWGBMAJWRLSIC-KNQBZKNYSA-N	1	1	450.524	2.487	40	30		JEEBMO
CC[NH+]1CCN(C(=O)/C(C#N)=c2\s/c(=C\c3cccc(C)c3)c(=O)n2-c2ccc(F)cc2)CC1	ZINC000012976070	556168754	/nfs/dbraw/zinc/16/87/54/556168754.db2.gz	CWTSCZOZEHENIZ-RGSHQYCDSA-N	1	1	476.577	2.014	40	30		JEEBMO
C=CCn1c2nnc(SCC(=O)NCC(C)(C)[N@H+]3C[C@@H](C)O[C@@H](C)C3)n2c2ccccc2c1=O	ZINC000025445013	556216052	/nfs/dbraw/zinc/21/60/52/556216052.db2.gz	CCPSQHCEKUZYCR-CALCHBBNSA-N	1	1	484.626	2.326	40	30		JEEBMO
C=CCn1c2nnc(SCC(=O)NCC(C)(C)[N@@H+]3C[C@@H](C)O[C@@H](C)C3)n2c2ccccc2c1=O	ZINC000025445013	556216057	/nfs/dbraw/zinc/21/60/57/556216057.db2.gz	CCPSQHCEKUZYCR-CALCHBBNSA-N	1	1	484.626	2.326	40	30		JEEBMO
CC[NH+]1CCN(C(=O)/C(C#N)=c2\s/c(=C\c3cccc(Cl)c3)c(=O)n2-c2ccc(F)cc2)CC1	ZINC000032666009	556466721	/nfs/dbraw/zinc/46/67/21/556466721.db2.gz	BPTCPRQORCHWCR-DZLBOJMASA-N	1	1	496.995	2.359	40	30		JEEBMO
N#Cc1ccc(C(=O)N[C@H]2CO[C@@H](C[NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)[C@@H]2O)cc1	ZINC000514289728	560031787	/nfs/dbraw/zinc/03/17/87/560031787.db2.gz	ZQQRBHFWFHLSBR-FDFHNCONSA-N	1	1	474.483	2.257	40	30	biogenic,in-vitro	JEEBMO
COc1cccc(Cn2nc(C)c(/C=N/NC(=S)NCCC[NH+]3CCOCC3)c2Cl)c1	ZINC000033045752	526112158	/nfs/dbraw/zinc/11/21/58/526112158.db2.gz	UJZKJWPIDHAPAJ-ZVHZXABRSA-N	1	1	465.023	2.422	40	30		JEEBMO
C=CCn1c2nnc(SCC(=O)NCC(C)(C)[NH+]3C[C@@H](C)O[C@H](C)C3)n2c2ccccc2c1=O	ZINC000025445009	556216011	/nfs/dbraw/zinc/21/60/11/556216011.db2.gz	CCPSQHCEKUZYCR-IAGOWNOFSA-N	1	1	484.626	2.326	40	30		JEEBMO
N#Cc1cccc(NC(=O)NC[C@H]2C[C@@H]3CC[N@@H+]2C[C@@H]3CN2CCN(c3ncccn3)CC2)c1	ZINC000067870879	560050457	/nfs/dbraw/zinc/05/04/57/560050457.db2.gz	FEWQYKVMTUALGP-QNWVGRARSA-N	1	1	460.586	2.002	40	30	biogenic,in-vitro	JEEBMO
C=CCn1c2nnc(SCC(=O)NCC3([NH+]4CCOCC4)CCCCC3)n2c2ccccc2c1=O	ZINC000014638739	555837149	/nfs/dbraw/zinc/83/71/49/555837149.db2.gz	YEZWBCQKQBNKRW-UHFFFAOYSA-N	1	1	496.637	2.474	40	30		JEEBMO
CCOc1ccc2nc(NCCCNC(=S)NCCC[NH+]3CCOCC3)c(C#N)cc2c1	ZINC000020151321	555668214	/nfs/dbraw/zinc/66/82/14/555668214.db2.gz	JGSHIHUZVQKSFQ-UHFFFAOYSA-N	1	1	456.616	2.494	40	30		JEEBMO
CC[NH+]1CCN(C(=O)/C(C#N)=c2\s/c(=C/c3cccc(C)c3)c(=O)n2-c2ccc(F)cc2)CC1	ZINC000097993600	569748837	/nfs/dbraw/zinc/74/88/37/569748837.db2.gz	CWTSCZOZEHENIZ-JIPKOMPFSA-N	1	1	476.577	2.014	40	30		JEEBMO