smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cccc(N2C(=O)NC(=O)C(=CNc3ccc(S(=O)(=O)N4CCOCC4)cc3)C2=O)c1	ZINC000016349466	524533943	/nfs/dbraw/zinc/53/39/43/524533943.db2.gz	MYHQWEGYBSSXED-RGEXLXHISA-N	0	2	470.507	1.595	50	10		JDCALN
O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)C1=CNc1ccc(S(=O)(=O)NCCO)cc1	ZINC000095471023	569723285	/nfs/dbraw/zinc/72/32/85/569723285.db2.gz	TUOMORZLKAIIBK-WJDWOHSUSA-N	0	2	464.887	1.189	50	10		JDCALN
Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)NC(CO)(CO)CO)cc1	ZINC000101148871	569784588	/nfs/dbraw/zinc/78/45/88/569784588.db2.gz	VJEPSSJIQCFVRI-VXLYETTFSA-N	0	2	494.957	1.053	50	10		JDCALN
CC(=O)c1ccc(N2C(=O)[C@H]3[C@H](CCC(=O)[O-])[NH2+]C4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1	ZINC000009410183	555176180	/nfs/dbraw/zinc/17/61/80/555176180.db2.gz	QEKFYMXPIINLFR-YSIASYRMSA-N	0	2	460.442	1.649	50	10		JDCALN
Cc1cc2nc3c(=O)[nH]c(=O)nc-3[nH]c2cc1NC=C1C(=O)NC(=O)N(Cc2ccccc2)C1=O	ZINC000020151849	555668853	/nfs/dbraw/zinc/66/88/53/555668853.db2.gz	RKNXFCXKXBBBNY-LCYFTJDESA-N	0	2	471.433	1.455	50	10		JDCALN
O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)C1=CNCCCn1cc[nH+]c1	ZINC000002240845	554109670	/nfs/dbraw/zinc/10/96/70/554109670.db2.gz	PHDHXHZPQCVJGZ-GXDHUFHOSA-N	0	2	465.251	1.634	50	10		JDCALN
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CC(=O)[O-])C3=O)c(NCCCn3cc[nH+]c3)nc12	ZINC000002520495	554232270	/nfs/dbraw/zinc/23/22/70/554232270.db2.gz	GTQUYKVQSJRDSC-GDNBJRDFSA-N	0	2	484.563	1.987	50	10		JDCALN
O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)C1=CNCCCn1cc[nH+]c1	ZINC000019949607	555566371	/nfs/dbraw/zinc/56/63/71/555566371.db2.gz	PHDHXHZPQCVJGZ-UVTDQMKNSA-N	0	2	465.251	1.634	50	10		JDCALN
Cn1cc(S(=O)(=O)Nc2cc(Sc3nc[nH]n3)c(O)c3ccccc23)c(=O)n(C)c1=O	ZINC000038488522	569802243	/nfs/dbraw/zinc/80/22/43/569802243.db2.gz	NPNASHCWTSCCQI-UHFFFAOYSA-N	0	2	460.497	1.013	50	10		JDCALN
O=c1[nH]c(=S)[nH]c(O)c1C=Nc1ccc(-c2ccc(NC=C3C(=O)NC(=S)NC3=O)cc2)cc1	ZINC000003066992	194223762	/nfs/dbraw/zinc/22/37/62/194223762.db2.gz	DVQJTTWAPZFGJA-UHFFFAOYSA-N	0	2	492.542	1.007	50	10		JDCALN
O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(S(=O)(=O)N2CCOCC2)cc1	ZINC000101346629	569793972	/nfs/dbraw/zinc/79/39/72/569793972.db2.gz	RUMREHMFNSFGGK-QGOAFFKASA-N	0	2	490.925	1.940	50	10		JDCALN
Cc1[nH]n(-c2cccc(S(N)(=O)=O)c2)c(=O)c1NN=C1C=C(S(N)(=O)=O)C=CC1=O	ZINC000257356446	570153577	/nfs/dbraw/zinc/15/35/77/570153577.db2.gz	IANGJSFGTBTKQW-UHFFFAOYSA-N	0	2	452.474	1.302	50	10		JDCALN
CNC(=S)N1CC[NH+](CCNC=C2C(=O)[N-]C(=O)N(c3cccc4ccccc43)C2=O)CC1	ZINC000020461236	521932106	/nfs/dbraw/zinc/93/21/06/521932106.db2.gz	IKENCOJPMXXDLG-OBGWFSINSA-N	0	2	466.567	1.018	50	10		JDCALN
COc1cc(NS(=O)(=O)c2ccc(NC=C3C(=O)NC(=O)N(c4ccccc4)C3=O)cc2)ncn1	ZINC000095471071	569723274	/nfs/dbraw/zinc/72/32/74/569723274.db2.gz	MWHSTXAHDJQULT-ATVHPVEESA-N	0	2	494.489	1.865	50	10		JDCALN
O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(S(=O)(=O)N2CCOCC2)cc1	ZINC000095471576	569723593	/nfs/dbraw/zinc/72/35/93/569723593.db2.gz	RUMREHMFNSFGGK-AQTBWJFISA-N	0	2	490.925	1.940	50	10		JDCALN
O=c1cc(-c2ccccc2)oc2c(CN3CCN([C@@H]4CCS(=O)(=O)C4)CC3)c(O)c(O)c(O)c12	ZINC000095474939	569724223	/nfs/dbraw/zinc/72/42/23/569724223.db2.gz	MGOGQCLFKZPAEC-MRXNPFEDSA-N	0	2	486.546	1.882	50	10	biogenic	JDCALN
COC(=O)CC1=NN(c2ccc(OC)cc2)C(=O)C1=C(C)Nc1ccc(S(N)(=O)=O)cc1	ZINC000100423666	569759952	/nfs/dbraw/zinc/75/99/52/569759952.db2.gz	LSGIZWBCMMOKDW-MOSHPQCFSA-N	0	2	458.496	1.994	50	10		JDCALN
COC(=O)Cc1[nH]n(-c2ccc(OC)cc2)c(=O)c1C(C)=Nc1ccc(S(N)(=O)=O)cc1	ZINC000100423666	569759954	/nfs/dbraw/zinc/75/99/54/569759954.db2.gz	LSGIZWBCMMOKDW-MOSHPQCFSA-N	0	2	458.496	1.994	50	10		JDCALN
O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)C1=CNc1ccc(S(=O)(=O)N2CCOCC2)cc1	ZINC000107717830	569857137	/nfs/dbraw/zinc/85/71/37/569857137.db2.gz	KHVXAFMXYZXPJG-QGOAFFKASA-N	0	2	490.925	1.940	50	10		JDCALN
COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCC(N)=O	ZINC000009259585	521946963	/nfs/dbraw/zinc/94/69/63/521946963.db2.gz	QIGSQDKZAJAAQN-ZSOIEALJSA-N	0	2	474.267	1.988	50	10		JDCALN
O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNc1ccc(S(=O)(=O)N2CCOCC2)cc1	ZINC000016488310	527047535	/nfs/dbraw/zinc/04/75/35/527047535.db2.gz	HKFHCVVTSCVMRJ-NBVRZTHBSA-N	0	2	456.480	1.286	50	10		JDCALN
CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@H](CCC(=O)[O-])[NH2+]C4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1	ZINC000009410305	555176487	/nfs/dbraw/zinc/17/64/87/555176487.db2.gz	FJXOYOJRCUTLAB-YSIASYRMSA-N	0	2	476.441	1.372	50	10		JDCALN
O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNc1ccc(S(=O)(=O)N2CCOCC2)cc1	ZINC000100638468	569765979	/nfs/dbraw/zinc/76/59/79/569765979.db2.gz	HKFHCVVTSCVMRJ-JXAWBTAJSA-N	0	2	456.480	1.286	50	10		JDCALN
COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(=O)N4CCOCC4)c(OC)c3)C2=O)cc1	ZINC000009310350	555086022	/nfs/dbraw/zinc/08/60/22/555086022.db2.gz	ZFSQIEQOSGNUSJ-CPNJWEJPSA-N	0	2	495.488	1.608	50	10		JDCALN
Cc1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1ccc(S(=O)(=O)NC(CO)(CO)CO)cc1	ZINC000016312055	556134531	/nfs/dbraw/zinc/13/45/31/556134531.db2.gz	LWCLIFRRYGWPGQ-SRZZPIQSSA-N	0	2	488.566	1.016	50	10		JDCALN
O=c1cc(-c2ccccc2)oc2c(CN3CCN([C@H]4CCS(=O)(=O)C4)CC3)c(O)c(O)c(O)c12	ZINC000095474940	569724213	/nfs/dbraw/zinc/72/42/13/569724213.db2.gz	MGOGQCLFKZPAEC-INIZCTEOSA-N	0	2	486.546	1.882	50	10	biogenic	JDCALN