smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=[N+]([O-])c1ccc(O)c(C=NNc2ccc(F)cc2Br)c1	ZINC000036011459	205000505	/nfs/dbraw/zinc/00/05/05/205000505.db2.gz	MKEMFMJCEQVXOI-FRKPEAEDSA-N	0	2	354.135	3.648	10	30		FHEELN
CCCCCCNC(=O)C[C@H]1S/C(=N\c2ccccc2)N(CC)C1=O	ZINC000017084612	520084915	/nfs/dbraw/zinc/08/49/15/520084915.db2.gz	DBXNBIRDRQUSKM-BSBNDGSWSA-N	0	2	361.511	3.725	10	30		FHEELN
CCCCCCNC(=O)CC1S/C(=N\c2ccccc2)N(CC)C1=O	ZINC000017084612	520084940	/nfs/dbraw/zinc/08/49/40/520084940.db2.gz	DBXNBIRDRQUSKM-BSBNDGSWSA-N	0	2	361.511	3.725	10	30		FHEELN
CC[C@@H](C)C=C(C)C=CC(=O)c1c(O)c(-c2ccc(O)cc2)cn(O)c1=O	ZINC000028536729	521899832	/nfs/dbraw/zinc/89/98/32/521899832.db2.gz	YELFBSBOFKWHSL-UCFWAISOSA-N	0	2	369.417	3.895	10	30		FHEELN
CC1(C)CC(=O)C(=NNc2ccc(-c3ccccc3)cc2[N+](=O)[O-])C(=O)C1	ZINC000003897653	570570999	/nfs/dbraw/zinc/57/09/99/570570999.db2.gz	KSRRLSXJOQMPAA-UHFFFAOYSA-N	0	2	365.389	3.988	10	30		FHEELN
CC1(C)CC(=O)C(N=Nc2ccc(-c3ccccc3)cc2[N+](=O)[O-])C(=O)C1	ZINC000003897653	570571005	/nfs/dbraw/zinc/57/10/05/570571005.db2.gz	KSRRLSXJOQMPAA-UHFFFAOYSA-N	0	2	365.389	3.988	10	30		FHEELN
CCCCCOc1ccc(S(=O)(=O)N=C(O)NCCCC)c(C)c1	ZINC000033857571	208100965	/nfs/dbraw/zinc/10/09/65/208100965.db2.gz	SEPFYTSHYBRPNY-UHFFFAOYSA-N	0	2	356.488	3.556	10	30		FHEELN
O=C1/C(=N\O)c2cc(Cl)ccc2N1CCOc1ccc(Cl)cc1	ZINC000101102019	209221566	/nfs/dbraw/zinc/22/15/66/209221566.db2.gz	VUIRFJIRMQPUBJ-CYVLTUHYSA-N	0	2	351.189	3.597	10	30		FHEELN
CCc1nnc(NS(=O)(=O)c2ccc(/N=C/c3ccccc3)cc2)s1	ZINC000001275383	206872053	/nfs/dbraw/zinc/87/20/53/206872053.db2.gz	XTZVMFWTNDZQCY-LDADJPATSA-N	0	2	372.475	3.652	10	30		FHEELN
O=S(=O)(Nc1nccs1)c1ccc(/N=C/c2ccc(F)cc2)cc1	ZINC000100042189	209207636	/nfs/dbraw/zinc/20/76/36/209207636.db2.gz	VLTKBWVRQHSTRP-YBFXNURJSA-N	0	2	361.423	3.834	10	30		FHEELN
Oc1c(Br)cc(C=NNc2ccccn2)cc1Br	ZINC000005332384	207094917	/nfs/dbraw/zinc/09/49/17/207094917.db2.gz	JPPQUBVJDINQJH-FRKPEAEDSA-N	0	2	371.032	3.758	10	30		FHEELN
COC(=O)c1c(/N=C\c2cc([N+](=O)[O-])ccc2O)sc2c1CCCC2	ZINC000036046893	208141293	/nfs/dbraw/zinc/14/12/93/208141293.db2.gz	IQULCPLNTFUBDS-NVMNQCDNSA-N	0	2	360.391	3.778	10	30		FHEELN
O=C(CSc1nnc(N=[NH+]C2CCCC2)[n-]1)Nc1ccc(Cl)cc1	ZINC000020478437	527049075	/nfs/dbraw/zinc/04/90/75/527049075.db2.gz	RJYVCYUEMJLBET-UHFFFAOYSA-N	0	2	364.862	3.531	10	30		FHEELN
Oc1c(Cl)cc(Cl)cc1/C=N/NC(=S)N[C@@H]1C[C@H]2CC[C@@H]1C2	ZINC000001048069	210308477	/nfs/dbraw/zinc/30/84/77/210308477.db2.gz	NKZGVZZJPGAZME-QFNFLDODSA-N	0	2	358.294	3.686	10	30		FHEELN
O=C(c1ccco1)C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccccc1F	ZINC000096336096	222115990	/nfs/dbraw/zinc/11/59/90/222115990.db2.gz	UXHZISFAOJENSZ-CQSZACIVSA-N	0	2	370.361	3.658	10	30		FHEELN
O=C1/C(=N\O)c2cc(Cl)ccc2N1CCCOc1ccccc1Cl	ZINC000101102049	222261541	/nfs/dbraw/zinc/26/15/41/222261541.db2.gz	KRLILPBGZIVORG-SILNSSARSA-N	0	2	365.216	3.987	10	30		FHEELN
COc1cccc(C=NNc2nnc(SCc3ccccc3C)[nH]2)c1	ZINC000006318942	525773587	/nfs/dbraw/zinc/77/35/87/525773587.db2.gz	DVYMRTFGJFVHNE-YBFXNURJSA-N	0	2	353.451	3.860	10	30		FHEELN
COc1cccc(C=[NH+]Nc2nnc(SCc3ccccc3C)[n-]2)c1	ZINC000006318942	525773593	/nfs/dbraw/zinc/77/35/93/525773593.db2.gz	DVYMRTFGJFVHNE-YBFXNURJSA-N	0	2	353.451	3.860	10	30		FHEELN
Oc1c(Cl)cc(Cl)cc1/C=N/NC(=S)N[C@H]1C[C@H]2CC[C@@H]1C2	ZINC000004322305	570584796	/nfs/dbraw/zinc/58/47/96/570584796.db2.gz	NKZGVZZJPGAZME-PNZAFPDCSA-N	0	2	358.294	3.686	10	30		FHEELN
C=CC[NH+](CC=C)CC(=O)Nc1scc(-c2ccccc2)c1C(=O)[O-]	ZINC000020342557	220324650	/nfs/dbraw/zinc/32/46/50/220324650.db2.gz	SAHLLQNCSOBQQS-UHFFFAOYSA-N	0	2	356.447	3.726	10	30		FHEELN
Cc1cc(C)nc(SC/C(=N/O)c2ccc(Br)cc2)n1	ZINC000004917867	570613989	/nfs/dbraw/zinc/61/39/89/570613989.db2.gz	RGGGTWJUXMPCDQ-AQTBWJFISA-N	0	2	352.257	3.827	10	30		FHEELN
CCCCCCNC(=O)C[C@@H]1S/C(=N\c2ccccc2)N(CC)C1=O	ZINC000017084611	520085885	/nfs/dbraw/zinc/08/58/85/520085885.db2.gz	DBXNBIRDRQUSKM-XOMICKMZSA-N	0	2	361.511	3.725	10	30		FHEELN
CCCCCCNC(=O)CC1S/C(=N\c2ccccc2)N(CC)C1=O	ZINC000017084611	520085891	/nfs/dbraw/zinc/08/58/91/520085891.db2.gz	DBXNBIRDRQUSKM-XOMICKMZSA-N	0	2	361.511	3.725	10	30		FHEELN
O=C(CC1SC(=NN=Cc2cccs2)NC1=O)Nc1ccccc1	ZINC000005774443	527144031	/nfs/dbraw/zinc/14/40/31/527144031.db2.gz	PAQSSWRSBNXPOH-NWRYFCBHSA-N	0	2	358.448	3.539	10	30		FHEELN
O=C(C[C@@H]1SC(=NN=Cc2cccs2)NC1=O)Nc1ccccc1	ZINC000005774443	527144040	/nfs/dbraw/zinc/14/40/40/527144040.db2.gz	PAQSSWRSBNXPOH-NWRYFCBHSA-N	0	2	358.448	3.539	10	30		FHEELN