smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NCCN(C)C)C(=O)CO3)CC1	ZINC000008604149	132286768	/nfs/dbraw/zinc/28/67/68/132286768.db2.gz	IEQYSXBPKVGLDG-UHFFFAOYSA-N	0	3	438.550	0.510	10	0		ICAEHN
CN(C)CCNC(=O)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3ccc(-n4cccn4)cc3)S[C@@H]21	ZINC000008636329	291311743	/nfs/dbraw/zinc/31/17/43/291311743.db2.gz	DSQZRLKCRPVXOD-XCDZQEORSA-N	0	3	444.561	0.544	10	0		ICAEHN
CSCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000015721943	568811831	/nfs/dbraw/zinc/81/18/31/568811831.db2.gz	ANCPZNHGZUCSSC-ULQDDVLXSA-N	0	3	440.566	0.198	10	0		ICAEHN
COc1cccc2c1cc1c(=O)n(CC(=O)NCCCN3CCN(C)CC3)nc(C)n12	ZINC000020384549	563024587	/nfs/dbraw/zinc/02/45/87/563024587.db2.gz	NYVVSEDDZAFGGM-UHFFFAOYSA-N	0	3	426.521	0.720	10	0		ICAEHN
CCN1CCN(CCNC(=O)Cn2nc(C)n3c(cc4c3cccc4OC)c2=O)CC1	ZINC000020384559	569362911	/nfs/dbraw/zinc/36/29/11/569362911.db2.gz	YIZGXHAPBFNAQN-UHFFFAOYSA-N	0	3	426.521	0.720	10	0		ICAEHN
CN(CCc1ccccc1)[C@H]1[C@@H](CNS(=O)(=O)c2cccs2)O[C@@H](CO)[C@H]1O	ZINC000020465776	522955351	/nfs/dbraw/zinc/95/53/51/522955351.db2.gz	NOAZZZVHZSQHEF-KCITZHQASA-N	0	3	426.560	0.690	10	0		ICAEHN
Cc1cc2c(cc1S(=O)(=O)N(C)CC(=O)NCCN1CCCCCC1)OCC(=O)N2	ZINC000021116717	525611037	/nfs/dbraw/zinc/61/10/37/525611037.db2.gz	QWIBDYIVXYUSQU-UHFFFAOYSA-N	0	3	438.550	0.939	10	0		ICAEHN
CN1[C@@H]2CCN(Cc3ccc(F)cc3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)N1CCC(O)CC1	ZINC000035442569	524031391	/nfs/dbraw/zinc/03/13/91/524031391.db2.gz	OCJKCSBVNZBMHE-DWLFOUALSA-N	0	3	432.540	0.962	10	0	biogenic	ICAEHN
Cn1nc(C(=O)N2CCCC2)c2c1CCN(C(=O)CCC(=O)NCCN1CCCC1)C2	ZINC000064565469	556382882	/nfs/dbraw/zinc/38/28/82/556382882.db2.gz	ZWBGATIWFXESKV-UHFFFAOYSA-N	0	3	430.553	0.533	10	0		ICAEHN
CN[C@H](CCn1cnc(I)c1I)C(N)=O	ZINC000308822450	557363264	/nfs/dbraw/zinc/36/32/64/557363264.db2.gz	YYDJJZURLRUJDO-RXMQYKEDSA-N	0	3	434.019	0.556	10	0		ICAEHN
CN[C@@H](CCn1cnc(I)c1I)C(N)=O	ZINC000308822452	557363234	/nfs/dbraw/zinc/36/32/34/557363234.db2.gz	YYDJJZURLRUJDO-YFKPBYRVSA-N	0	3	434.019	0.556	10	0		ICAEHN
CCN[C@H](Cn1cnc(I)c1I)C(N)=O	ZINC000379786482	568615272	/nfs/dbraw/zinc/61/52/72/568615272.db2.gz	UOYGPIRBDZBJPC-RXMQYKEDSA-N	0	3	434.019	0.556	10	0		ICAEHN
CCN[C@@H](Cn1cnc(I)c1I)C(N)=O	ZINC000379786483	568615264	/nfs/dbraw/zinc/61/52/64/568615264.db2.gz	UOYGPIRBDZBJPC-YFKPBYRVSA-N	0	3	434.019	0.556	10	0		ICAEHN
C[C@@](N)(CCn1cnc(I)c1I)C(N)=O	ZINC000389327714	568620447	/nfs/dbraw/zinc/62/04/47/568620447.db2.gz	KIOGZENVAKEVOK-MRVPVSSYSA-N	0	3	434.019	0.685	10	0		ICAEHN
C[C@](N)(CCn1cnc(I)c1I)C(N)=O	ZINC000389327737	568620454	/nfs/dbraw/zinc/62/04/54/568620454.db2.gz	KIOGZENVAKEVOK-QMMMGPOBSA-N	0	3	434.019	0.685	10	0		ICAEHN
CN[C@](C)(Cn1cnc(I)c1I)C(N)=O	ZINC000389416925	568620436	/nfs/dbraw/zinc/62/04/36/568620436.db2.gz	VTIGUGHOTNAIJO-MRVPVSSYSA-N	0	3	434.019	0.556	10	0		ICAEHN
CN[C@@](C)(Cn1cnc(I)c1I)C(N)=O	ZINC000389416927	568620462	/nfs/dbraw/zinc/62/04/62/568620462.db2.gz	VTIGUGHOTNAIJO-QMMMGPOBSA-N	0	3	434.019	0.556	10	0		ICAEHN