smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCOc1ccc(C(F)(F)F)cc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000003427935	568900996	/nfs/dbraw/zinc/90/09/96/568900996.db2.gz	CXPCGZPKSHGNOK-UHFFFAOYSA-N	0	2	404.366	4.203	50	5		HIBALN
O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(-c2nc3cccnc3s2)cc1	ZINC000009403960	571255121	/nfs/dbraw/zinc/25/51/21/571255121.db2.gz	KYYUCMQAZFCGJB-UHFFFAOYSA-N	0	2	412.452	4.067	50	5		HIBALN
Cc1nn(-c2ccc(C)cc2)c(C)c1NS(=O)(=O)c1cc([N+](=O)[O-])cc(C)c1C	ZINC000012544884	568850009	/nfs/dbraw/zinc/85/00/09/568850009.db2.gz	QUDNCHWACAZPRC-UHFFFAOYSA-N	0	2	414.487	4.123	50	5		HIBALN
Cc1cccc(N2C(=O)c3ccccc3/C(=C/c3ccc(O)c([N+](=O)[O-])c3)C2=O)c1	ZINC000035715778	569053094	/nfs/dbraw/zinc/05/30/94/569053094.db2.gz	RKEMJQIVLMJVLB-UNOMPAQXSA-N	0	2	400.390	4.336	50	5		HIBALN
COc1ccc(S(=O)(=O)Nc2ccccc2SCC(F)(F)F)c([N+](=O)[O-])c1	ZINC000022475043	568768505	/nfs/dbraw/zinc/76/85/05/568768505.db2.gz	GROKTMUPBLYZOB-UHFFFAOYSA-N	0	2	422.406	4.059	50	5		HIBALN
COc1cccc2cc(-c3nnc(Nc4cc([N+](=O)[O-])ccc4F)s3)c(=O)oc21	ZINC000002956032	568829671	/nfs/dbraw/zinc/82/96/71/568829671.db2.gz	NXAKEOGWTXKKNN-UHFFFAOYSA-N	0	2	414.374	4.111	50	5		HIBALN
Cc1noc(/C=C/c2ccc(S(=O)(=O)Nc3ccc(C)cc3)s2)c1[N+](=O)[O-]	ZINC000015823000	569011020	/nfs/dbraw/zinc/01/10/20/569011020.db2.gz	IUIDHILIXCHBGQ-VQHVLOKHSA-N	0	2	405.457	4.232	50	5		HIBALN
Cc1ccccc1N1C(=O)c2ccccc2/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C1=O	ZINC000038391568	568993363	/nfs/dbraw/zinc/99/33/63/568993363.db2.gz	NQGPENHJJCJLBL-PDGQHHTCSA-N	0	2	400.390	4.336	50	5		HIBALN
O=C(c1ccc([N+](=O)[O-])cc1O)N1CCC(c2nc3cc(Cl)ccc3o2)CC1	ZINC000096012327	568684884	/nfs/dbraw/zinc/68/48/84/568684884.db2.gz	MKVCQZMZXWVPCR-UHFFFAOYSA-N	0	2	401.806	4.115	50	5		HIBALN
C[C@@H]1c2cc3c(cc2C2(CCCC2)CN1C(=O)c1ccc([N+](=O)[O-])c(O)c1)OCCO3	ZINC000035268981	569015748	/nfs/dbraw/zinc/01/57/48/569015748.db2.gz	IMWVBWVNIGNCRK-CQSZACIVSA-N	0	2	424.453	4.100	50	5		HIBALN
COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Nc1ccc(F)cc1	ZINC000009633012	571274851	/nfs/dbraw/zinc/27/48/51/571274851.db2.gz	SOVLDNAIXYXKQH-UHFFFAOYSA-N	0	2	417.418	4.287	50	5		HIBALN
O=C1S/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C(=O)N1Cc1ccc(F)cc1Cl	ZINC000037342265	569261357	/nfs/dbraw/zinc/26/13/57/569261357.db2.gz	PUVOIVJZMNIAHM-GIDUJCDVSA-N	0	2	408.794	4.329	50	5		HIBALN
Cc1cccc(N2C(=O)c3ccccc3/C(=C\c3ccc(O)c([N+](=O)[O-])c3)C2=O)c1	ZINC000033474326	132227806	/nfs/dbraw/zinc/22/78/06/132227806.db2.gz	RKEMJQIVLMJVLB-XDHOZWIPSA-N	0	2	400.390	4.336	50	5		HIBALN
O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@H]2c1cc([N+](=O)[O-])ccc1O	ZINC000102670062	560819571	/nfs/dbraw/zinc/81/95/71/560819571.db2.gz	OGIFDMFFZYYRRY-GOSISDBHSA-N	0	2	418.409	4.406	50	5		HIBALN
CC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(O)c([N+](=O)[O-])c2)N3)C1	ZINC000036137273	569097223	/nfs/dbraw/zinc/09/72/23/569097223.db2.gz	UPGFGKZARSQHQL-GTNSWQLSSA-N	0	2	401.488	4.367	50	5		HIBALN
CC(C)n1ncc2c1nc(-c1ccco1)cc2C(=O)Nc1ccc(O)c([N+](=O)[O-])c1	ZINC000096013653	568685392	/nfs/dbraw/zinc/68/53/92/568685392.db2.gz	WUSACUBZMHZKOP-UHFFFAOYSA-N	0	2	407.386	4.138	50	5		HIBALN
O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1	ZINC000013937871	558984801	/nfs/dbraw/zinc/98/48/01/558984801.db2.gz	NRTYIBWQCNMAOJ-UHFFFAOYSA-N	0	2	414.283	4.433	50	5		HIBALN
COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1c(C)c(Cl)cc(C)c1Cl	ZINC000006623312	569075044	/nfs/dbraw/zinc/07/50/44/569075044.db2.gz	DSKVJPWXFBYSBK-UHFFFAOYSA-N	0	2	405.259	4.328	50	5		HIBALN
O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccccc1NS(=O)(=O)c1cccs1	ZINC000009090696	571220610	/nfs/dbraw/zinc/22/06/10/571220610.db2.gz	NMSBQJZNJQOUGO-UHFFFAOYSA-N	0	2	418.456	4.101	50	5		HIBALN
COc1ccc(NS(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)c([N+](=O)[O-])c1	ZINC000097073415	559035213	/nfs/dbraw/zinc/03/52/13/559035213.db2.gz	JUXFIZZUEWYAFO-UHFFFAOYSA-N	0	2	410.757	4.076	50	5		HIBALN
Cc1c(C(=O)Nc2ccccc2NS(=O)(=O)c2cccs2)cccc1[N+](=O)[O-]	ZINC000036831582	569229754	/nfs/dbraw/zinc/22/97/54/569229754.db2.gz	SFPHVJAWVRAEBS-UHFFFAOYSA-N	0	2	417.468	4.018	50	5		HIBALN
CC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)cc21	ZINC000004035981	568879576	/nfs/dbraw/zinc/87/95/76/568879576.db2.gz	DNHZIODQEJAPHE-UHFFFAOYSA-N	0	2	408.819	4.306	50	5		HIBALN
Cc1ccc(N2C(=O)c3ccccc3/C(=C\c3ccc(O)c([N+](=O)[O-])c3)C2=O)cc1	ZINC000069967619	571251716	/nfs/dbraw/zinc/25/17/16/571251716.db2.gz	LJYLCUIHSUZBCW-XDHOZWIPSA-N	0	2	400.390	4.336	50	5		HIBALN
Cc1noc(/C=C/c2ccc(S(=O)(=O)Nc3cccc(C)c3)s2)c1[N+](=O)[O-]	ZINC000015823007	569011018	/nfs/dbraw/zinc/01/10/18/569011018.db2.gz	PQPFWUJOFQLFJN-SOFGYWHQSA-N	0	2	405.457	4.232	50	5		HIBALN
O=[N+]([O-])c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)cc1	ZINC000012616059	569402124	/nfs/dbraw/zinc/40/21/24/569402124.db2.gz	SQWXFONOZATFFT-UHFFFAOYSA-N	0	2	421.438	4.082	50	5		HIBALN
O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@@H]2c1cc([N+](=O)[O-])ccc1O	ZINC000102670060	560819563	/nfs/dbraw/zinc/81/95/63/560819563.db2.gz	OGIFDMFFZYYRRY-SFHVURJKSA-N	0	2	418.409	4.406	50	5		HIBALN
O=C(Nc1ccccc1)Nc1ccccc1NS(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000012740305	568928571	/nfs/dbraw/zinc/92/85/71/568928571.db2.gz	FVJGEHNSHUNPPS-UHFFFAOYSA-N	0	2	412.427	4.040	50	5		HIBALN
O=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)c1ccc([N+](=O)[O-])c(O)c1	ZINC000018157765	560780435	/nfs/dbraw/zinc/78/04/35/560780435.db2.gz	FDAKMSYNEWNOEY-UHFFFAOYSA-N	0	2	414.421	4.083	50	5		HIBALN
CC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(O)c([N+](=O)[O-])c2)N3)C1	ZINC000036137270	569097110	/nfs/dbraw/zinc/09/71/10/569097110.db2.gz	UPGFGKZARSQHQL-DIFFPNOSSA-N	0	2	401.488	4.367	50	5		HIBALN
O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2ccccc2Sc2ccc(Cl)cc2)[nH]1	ZINC000005049953	559235529	/nfs/dbraw/zinc/23/55/29/559235529.db2.gz	AJETZFQQWDWDNR-BJMVGYQFSA-N	0	2	401.831	4.359	50	5		HIBALN
Cc1csc(Nc2cccc(NS(=O)(=O)c3cccc(F)c3[N+](=O)[O-])c2)n1	ZINC000048312134	568437162	/nfs/dbraw/zinc/43/71/62/568437162.db2.gz	IKTKKPXRNUTHCY-UHFFFAOYSA-N	0	2	408.436	4.043	50	5		HIBALN
COc1ccc2oc(=O)c(-c3nnc(Nc4cc([N+](=O)[O-])ccc4F)s3)cc2c1	ZINC000002956059	568829615	/nfs/dbraw/zinc/82/96/15/568829615.db2.gz	XUDBNBIFXYTQNF-UHFFFAOYSA-N	0	2	414.374	4.111	50	5		HIBALN
COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl	ZINC000002141256	569288916	/nfs/dbraw/zinc/28/89/16/569288916.db2.gz	UBSFTQAMTOYJFU-UHFFFAOYSA-N	0	2	411.650	4.364	50	5		HIBALN
Cc1ccccc1N1C(=O)c2ccccc2/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C1=O	ZINC000070019294	571254458	/nfs/dbraw/zinc/25/44/58/571254458.db2.gz	NQGPENHJJCJLBL-LDADJPATSA-N	0	2	400.390	4.336	50	5		HIBALN
Cc1cc(Br)ccc1NS(=O)(=O)c1c(Cl)cccc1[N+](=O)[O-]	ZINC000095376473	568603105	/nfs/dbraw/zinc/60/31/05/568603105.db2.gz	LZPDBJILKCMWIV-UHFFFAOYSA-N	0	2	405.657	4.120	50	5		HIBALN
CC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(O)c([N+](=O)[O-])c2)N3)C1	ZINC000036137275	569097140	/nfs/dbraw/zinc/09/71/40/569097140.db2.gz	UPGFGKZARSQHQL-PIGZYNQJSA-N	0	2	401.488	4.367	50	5		HIBALN
Cc1ccc(C(=O)Nc2ccccc2NS(=O)(=O)c2cccs2)cc1[N+](=O)[O-]	ZINC000023194639	559032074	/nfs/dbraw/zinc/03/20/74/559032074.db2.gz	VLLPABXBJBKITD-UHFFFAOYSA-N	0	2	417.468	4.018	50	5		HIBALN
COc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1SCC(F)(F)F	ZINC000023055217	558994650	/nfs/dbraw/zinc/99/46/50/558994650.db2.gz	GKYNVOXGYZPUNE-UHFFFAOYSA-N	0	2	422.406	4.059	50	5		HIBALN
O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2C(F)(F)F)cc1	ZINC000003331968	568882056	/nfs/dbraw/zinc/88/20/56/568882056.db2.gz	WYQQVMHDFDSHSC-UHFFFAOYSA-N	0	2	414.283	4.433	50	5		HIBALN
CCc1ccc(NS(=O)(=O)c2ccc(/C=C/c3onc(C)c3[N+](=O)[O-])s2)cc1	ZINC000015823022	569011015	/nfs/dbraw/zinc/01/10/15/569011015.db2.gz	JZLBELPNOTXHSH-CSKARUKUSA-N	0	2	419.484	4.486	50	5		HIBALN
Cc1nn(-c2ccc([N+](=O)[O-])cc2)c2ncc(C(=O)c3cc(Cl)ccc3O)cc12	ZINC000000984709	568760163	/nfs/dbraw/zinc/76/01/63/568760163.db2.gz	WAOQHIBGEMWHAS-UHFFFAOYSA-N	0	2	408.801	4.227	50	5		HIBALN
CC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(O)c([N+](=O)[O-])c2)N3)C1	ZINC000036137278	569097119	/nfs/dbraw/zinc/09/71/19/569097119.db2.gz	UPGFGKZARSQHQL-APPDUMDISA-N	0	2	401.488	4.367	50	5		HIBALN
Cc1ccc(N2C(=O)c3ccccc3/C(=C/c3ccc(O)c([N+](=O)[O-])c3)C2=O)cc1	ZINC000036748107	569226019	/nfs/dbraw/zinc/22/60/19/569226019.db2.gz	LJYLCUIHSUZBCW-UNOMPAQXSA-N	0	2	400.390	4.336	50	5		HIBALN
O=[N+]([O-])c1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccccc2)c1	ZINC000012604080	569402115	/nfs/dbraw/zinc/40/21/15/569402115.db2.gz	PJDMPLBUXUGVBL-UHFFFAOYSA-N	0	2	421.438	4.082	50	5		HIBALN
O=c1oc2ccc([N+](=O)[O-])cc2cc1-c1nnc(Nc2c(F)cccc2F)s1	ZINC000002956079	568829597	/nfs/dbraw/zinc/82/95/97/568829597.db2.gz	OFVLYFCIUOWGLG-UHFFFAOYSA-N	0	2	402.338	4.242	50	5		HIBALN
C[C@H]1c2cc3c(cc2C2(CCCC2)CN1C(=O)c1ccc([N+](=O)[O-])c(O)c1)OCCO3	ZINC000035268982	569015773	/nfs/dbraw/zinc/01/57/73/569015773.db2.gz	IMWVBWVNIGNCRK-AWEZNQCLSA-N	0	2	424.453	4.100	50	5		HIBALN
O=C1CCCc2oc3ccc(NS(=O)(=O)c4cc([N+](=O)[O-])ccc4Cl)cc3c21	ZINC000008765721	571115589	/nfs/dbraw/zinc/11/55/89/571115589.db2.gz	HDLXRMRKEXMPFM-UHFFFAOYSA-N	0	2	420.830	4.314	50	5		HIBALN
Cn1ccnc1-c1sc(NC(=O)c2ccc([N+](=O)[O-])c(O)c2)nc1-c1ccccc1	ZINC000032786994	527425023	/nfs/dbraw/zinc/42/50/23/527425023.db2.gz	RETARFAJTJCWLT-UHFFFAOYSA-N	0	2	421.438	4.077	50	5		HIBALN
O=C1S/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C(=O)N1Cc1c(F)cccc1Cl	ZINC000015008461	560779727	/nfs/dbraw/zinc/77/97/27/560779727.db2.gz	GLNARBCXKLJSBG-VIZOYTHASA-N	0	2	408.794	4.329	50	5		HIBALN
COc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)c(C(F)(F)F)c1	ZINC000021631938	568724665	/nfs/dbraw/zinc/72/46/65/568724665.db2.gz	SGVBPKRGPOXCID-UHFFFAOYSA-N	0	2	410.757	4.076	50	5		HIBALN
O=[N+]([O-])c1cc(S(=O)(=O)Nc2ncccc2OCc2ccccc2)ccc1Cl	ZINC000033808211	571308215	/nfs/dbraw/zinc/30/82/15/571308215.db2.gz	ZCXSCUHNUQNHJI-UHFFFAOYSA-N	0	2	419.846	4.023	50	5		HIBALN