smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N=C(NO)c1ccc(-c2ccc(-c3ccc(/C(N)=N/O)cn3)o2)nc1	ZINC000027548024	202156231	/nfs/dbraw/zinc/15/62/31/202156231.db2.gz	KNGZDDMFCPNENL-UHFFFAOYSA-N	0	1	338.327	1.802	1	30		EDEFMN
N#CC(=NNc1ccccc1I)c1nn[nH]n1	ZINC000103272341	219280307	/nfs/dbraw/zinc/28/03/07/219280307.db2.gz	XEHCGEDBUMZMTC-MDWZMJQESA-N	0	1	339.100	1.144	1	30		EDEFMN
C=CCN1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@@]2(O)CCC(=O)[C@@H]3O5	ZINC000003201977	440891290	/nfs/dbraw/zinc/89/12/90/440891290.db2.gz	UZHSEJADLWPNLE-FCLVOEFKSA-N	0	1	327.380	1.301	2	30	in-vitro	EDEFMN
COc1c2c(cc3c1C[N@@H+]1CC[C@]34[C@H]3O[C@H]3[C@H](OC)C[C@@H]14)OCO2	ZINC000033903740	560087823	/nfs/dbraw/zinc/08/78/23/560087823.db2.gz	XHXKHSUJQVCHTA-NWVCDLTISA-N	0	1	331.368	1.436	1	30	biogenic,in-vitro	EDEFMN
O=C(Nc1ccc2c(c1)C(=O)N(O)C(=O)C2)c1cccc([N+](=O)[O-])c1	ZINC000040849231	213393232	/nfs/dbraw/zinc/39/32/32/213393232.db2.gz	SJRRAXJYEVBLAZ-UHFFFAOYSA-N	0	1	341.279	1.761	1	30		EDEFMN
N#CC(=NNc1ccc(I)cc1)c1nn[nH]n1	ZINC000103274094	219281305	/nfs/dbraw/zinc/28/13/05/219281305.db2.gz	DLEVDTXBGKZELR-MDWZMJQESA-N	0	1	339.100	1.144	1	30		EDEFMN
NC(=O)c1cc(-c2cc(N)cc3n[nH]cc32)cc2c(C#CCO)n[nH]c21	ZINC000103236220	219273893	/nfs/dbraw/zinc/27/38/93/219273893.db2.gz	GVMSIEMRNRMITA-UHFFFAOYSA-N	0	1	346.350	1.131	1	30		EDEFMN
N#Cc1cc(-c2nc(N)[nH]c(=O)c2Cl)ccc1OC[C@@H]1CCOC1	ZINC000103253367	219276547	/nfs/dbraw/zinc/27/65/47/219276547.db2.gz	GCYNRWVFAFUJBO-SECBINFHSA-N	0	1	346.774	1.959	1	30		EDEFMN
N#Cc1c(NC(=O)c2cccs2)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-]	ZINC000101975624	219177663	/nfs/dbraw/zinc/17/76/63/219177663.db2.gz	SXAJUVAFMFFQDT-UHFFFAOYSA-N	0	1	348.290	1.570	1	30		EDEFMN
CS(=O)(=O)N1CCC[C@@]2(CCN(Cc3ccc(C#N)cc3)C2)C1	ZINC000003956185	210095494	/nfs/dbraw/zinc/09/54/94/210095494.db2.gz	NHZCLCKMQKVEKR-KRWDZBQOSA-N	0	1	333.457	1.806	1	30		EDEFMN
C=CC[C@H]1Oc2cc3c(=O)c(C(=O)[O-])cnc-3[nH]c2[N@@H+]2CCC[C@@H]12	ZINC000036471714	213099407	/nfs/dbraw/zinc/09/94/07/213099407.db2.gz	QSIVMIATOWAMAS-NWDGAFQWSA-N	0	1	327.340	1.927	1	30		EDEFMN
O=C([C@H]1CSC(c2cccc(O)c2O)=N1)N(O)CCc1cnc[nH]1	ZINC000014421810	560221233	/nfs/dbraw/zinc/22/12/33/560221233.db2.gz	GBKVAPJMXMGXJK-LLVKDONJSA-N	0	1	348.384	1.143	1	30	in-vitro	EDEFMN
N#Cc1cc(-c2nc(N)[nH]c(=O)c2Cl)ccc1OC[C@H]1CCOC1	ZINC000103253369	219276432	/nfs/dbraw/zinc/27/64/32/219276432.db2.gz	GCYNRWVFAFUJBO-VIFPVBQESA-N	0	1	346.774	1.959	1	30		EDEFMN
O=C(CCCC1CCN(S(=O)(=O)c2ccccc2O)CC1)NO	ZINC000073169390	216359981	/nfs/dbraw/zinc/35/99/81/216359981.db2.gz	OIVICTQZQBGRSE-UHFFFAOYSA-N	0	1	342.417	1.469	1	30		EDEFMN
CCn1cnc2ccc3nc(C(=N)NCCN(C)C)sc3c2c1=O	ZINC000038143439	213203608	/nfs/dbraw/zinc/20/36/08/213203608.db2.gz	HGHNNYBSCFYUDU-UHFFFAOYSA-N	0	1	344.444	1.293	1	30		EDEFMN
C=CC[C@@H]1Oc2cc3c(=O)c(C(=O)[O-])cnc-3[nH]c2[N@@H+]2CCC[C@@H]12	ZINC000036471711	213099927	/nfs/dbraw/zinc/09/99/27/213099927.db2.gz	QSIVMIATOWAMAS-RYUDHWBXSA-N	0	1	327.340	1.927	1	30		EDEFMN
COCOc1cc(O)c2c(=O)cc(C3(O)C=CC(=O)C=C3)oc2c1	ZINC000028710334	202175453	/nfs/dbraw/zinc/17/54/53/202175453.db2.gz	AEUUTDWFLMFGIZ-UHFFFAOYSA-N	0	1	330.292	1.364	1	30		EDEFMN
C=CCN1C[C@@H]2[C@@H](O)CC[C@H]1CN2Cc1ccc(OC)cc1OC	ZINC000040861399	213394596	/nfs/dbraw/zinc/39/45/96/213394596.db2.gz	PPOMIEBKBJAFCD-JQHSSLGASA-N	0	1	332.444	1.899	1	30		EDEFMN
O=C(NO)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CC=C(c2ccccc2)C1	ZINC000034801782	212990244	/nfs/dbraw/zinc/99/02/44/212990244.db2.gz	ZCDHAHOTIYZFKF-HOTGVXAUSA-N	0	1	341.411	1.176	1	30		EDEFMN