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@]12C=CCN3CC[C@@]4(c5ccc(O)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1O)[C@@H]32	ZINC000004096378	560194084	/nfs/dbraw/zinc/19/40/84/560194084.db2.gz	MNCVVTFLNVITRD-RLFCDOPRSA-N	0	3	400.475	0.768	10	0	in-vitro	HCAEHN
O=C(C[C@H]1C(=O)NCCN1Cc1cccnc1)N1CCC(N2CCSCC2)CC1	ZINC000012200309	560891565	/nfs/dbraw/zinc/89/15/65/560891565.db2.gz	UIILDMULAPYBCS-IBGZPJMESA-N	0	3	417.579	0.812	10	0		HCAEHN
O=C(C[C@@H]1C(=O)NCCN1Cc1cccnc1)N1CCC(N2CCSCC2)CC1	ZINC000012200317	560891586	/nfs/dbraw/zinc/89/15/86/560891586.db2.gz	UIILDMULAPYBCS-LJQANCHMSA-N	0	3	417.579	0.812	10	0		HCAEHN
CCN1CCC[C@@H]1CN(CC(=O)N1CCNCC1)S(=O)(=O)c1ccc(F)cc1	ZINC000015864261	569016490	/nfs/dbraw/zinc/01/64/90/569016490.db2.gz	NVSIEOJWYUXWCU-QGZVFWFLSA-N	0	3	412.531	0.733	10	0		HCAEHN
CCN1CCC[C@H]1CN(CC(=O)N1CCNCC1)S(=O)(=O)c1ccc(F)cc1	ZINC000015864262	569016435	/nfs/dbraw/zinc/01/64/35/569016435.db2.gz	NVSIEOJWYUXWCU-KRWDZBQOSA-N	0	3	412.531	0.733	10	0		HCAEHN
C/C=C(/C)C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@](O)([C@H](C)OC)C(C)(C)O)[C@@H]12	ZINC000015955442	291170993	/nfs/dbraw/zinc/17/09/93/291170993.db2.gz	QHOZSLCIKHUPSU-DYPLZJDESA-N	0	3	411.495	0.959	10	0		HCAEHN
C/C=C(/C)C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@](O)([C@@H](C)OC)C(C)(C)O)[C@@H]12	ZINC000015955443	291170959	/nfs/dbraw/zinc/17/09/59/291170959.db2.gz	QHOZSLCIKHUPSU-AUCNRASCSA-N	0	3	411.495	0.959	10	0		HCAEHN
COCCNC(=O)[C@H]1O[C@H](CCN2CCN(Cc3ccccc3)CC2)CC[C@@H]1O	ZINC000030878907	291178013	/nfs/dbraw/zinc/17/80/13/291178013.db2.gz	CVGZIVLQXILUGL-ACRUOGEOSA-N	0	3	405.539	0.865	10	0		HCAEHN
CCCn1nnc2cc(S(=O)(=O)N3CCC[C@@H]3C(=O)NCCN(C)C)ccc21	ZINC000033262900	571309317	/nfs/dbraw/zinc/30/93/17/571309317.db2.gz	GEJOEWMCMYIGSJ-QGZVFWFLSA-N	0	3	408.528	0.672	10	0		HCAEHN
CCCn1nnc2cc(S(=O)(=O)N3CCC[C@H]3C(=O)NCCN(C)C)ccc21	ZINC000033262901	571309295	/nfs/dbraw/zinc/30/92/95/571309295.db2.gz	GEJOEWMCMYIGSJ-KRWDZBQOSA-N	0	3	408.528	0.672	10	0		HCAEHN
O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NCc3ccccc3)CN21)N1CCC(O)CC1	ZINC000035442323	291185881	/nfs/dbraw/zinc/18/58/81/291185881.db2.gz	XDWJWUGEFARBCM-NSHGMRRFSA-N	0	3	400.523	0.481	10	0	biogenic	HCAEHN
CCN1CCC[C@@H]1CN(CC(=O)N1CCNCC1)S(=O)(=O)c1ccc(OC)cc1	ZINC000045974493	521633561	/nfs/dbraw/zinc/63/35/61/521633561.db2.gz	PAOPTKCHURJZJC-QGZVFWFLSA-N	0	3	424.567	0.602	10	0		HCAEHN
CCN1CCC[C@H]1CN(CC(=O)N1CCNCC1)S(=O)(=O)c1ccc(OC)cc1	ZINC000045974494	521653499	/nfs/dbraw/zinc/65/34/99/521653499.db2.gz	PAOPTKCHURJZJC-KRWDZBQOSA-N	0	3	424.567	0.602	10	0		HCAEHN
Cn1c2nc(Cc3ccccc3)n(C[C@H](O)CN3CCCCC3)c2c(=O)n(C)c1=O	ZINC000048546336	569358647	/nfs/dbraw/zinc/35/86/47/569358647.db2.gz	WOXXSWPXGUMPHN-QGZVFWFLSA-N	0	3	411.506	0.871	10	0		HCAEHN
Cn1c2nc(Cc3ccccc3)n(C[C@@H](O)CN3CCCCC3)c2c(=O)n(C)c1=O	ZINC000048546338	569358709	/nfs/dbraw/zinc/35/87/09/569358709.db2.gz	WOXXSWPXGUMPHN-KRWDZBQOSA-N	0	3	411.506	0.871	10	0		HCAEHN
CCOC(=O)C1CCN(C(=O)c2cnn3c2n(CC)c2c(c3=O)CNCC2)CC1	ZINC000064966212	569137381	/nfs/dbraw/zinc/13/73/81/569137381.db2.gz	ONUJANWUEFKXIX-UHFFFAOYSA-N	0	3	401.467	0.577	10	0		HCAEHN
CN(C)CCNC(=O)Cn1ncc2c1ncnc2N1CCN(c2ccccn2)CC1	ZINC000065295682	569218823	/nfs/dbraw/zinc/21/88/23/569218823.db2.gz	YRBSQCOJVXGCFY-UHFFFAOYSA-N	0	3	409.498	0.226	10	0		HCAEHN
Cn1cc(CNC[C@]2(COc3ccc(S(C)(=O)=O)cc3)C[C@@H](O)[C@@H](O)C2)cn1	ZINC000107430521	291182500	/nfs/dbraw/zinc/18/25/00/291182500.db2.gz	KESRRTHFSWIYCD-BWTSREIZSA-N	0	3	409.508	0.494	10	0	biogenic	HCAEHN
C/C=C(/C)C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@](O)([C@H](C)OC)C(C)(C)O)[C@H]12	ZINC000257521436	291170982	/nfs/dbraw/zinc/17/09/82/291170982.db2.gz	QHOZSLCIKHUPSU-GYXVHIOLSA-N	0	3	411.495	0.959	10	0		HCAEHN
C[C@@](N)(Cn1cnc(I)c1I)C(N)=O	ZINC000306532558	558861663	/nfs/dbraw/zinc/86/16/63/558861663.db2.gz	GSXWSLFVBOSDQS-SSDOTTSWSA-N	0	3	419.992	0.295	10	0		HCAEHN
C[C@](N)(Cn1cnc(I)c1I)C(N)=O	ZINC000306532559	558861647	/nfs/dbraw/zinc/86/16/47/558861647.db2.gz	GSXWSLFVBOSDQS-ZETCQYMHSA-N	0	3	419.992	0.295	10	0		HCAEHN
CN[C@@H](Cn1cnc(I)c1I)C(N)=O	ZINC000379511313	568416866	/nfs/dbraw/zinc/41/68/66/568416866.db2.gz	SBVYBXNNXJSTRB-BYPYZUCNSA-N	0	3	419.992	0.166	10	0		HCAEHN
CN[C@H](Cn1cnc(I)c1I)C(N)=O	ZINC000379511319	568416864	/nfs/dbraw/zinc/41/68/64/568416864.db2.gz	SBVYBXNNXJSTRB-SCSAIBSYSA-N	0	3	419.992	0.166	10	0		HCAEHN
NC(=O)[C@@H](N)CCn1cnc(I)c1I	ZINC000388824138	568417420	/nfs/dbraw/zinc/41/74/20/568417420.db2.gz	SJAFWPKVWUGDBD-BYPYZUCNSA-N	0	3	419.992	0.295	10	0		HCAEHN
NC(=O)[C@H](N)CCn1cnc(I)c1I	ZINC000388824139	568417478	/nfs/dbraw/zinc/41/74/78/568417478.db2.gz	SJAFWPKVWUGDBD-SCSAIBSYSA-N	0	3	419.992	0.295	10	0		HCAEHN