smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccnc([N-]S(=O)(=O)c2ccc([N-]N=C3C(=O)N(c4ccccc4)N(c4ccccc4)C3=O)cc2)n1	ZINC000001563192	551684304	/nfs/dbraw/zinc/68/43/04/551684304.db2.gz	BFJBCUOZOVCSQB-UHFFFAOYSA-N	-2	3	527.566	3.349	40	30		KGEBHL
CC(C)(C)NC(=O)CSc1nnc([N-][NH+]=Cc2cc(Br)c([O-])c(Br)c2)[n-]1	ZINC000020467941	553657111	/nfs/dbraw/zinc/65/71/11/553657111.db2.gz	LGKDGVYYXFMXFJ-NGYBGAFCSA-N	-2	3	506.224	3.488	40	30		KGEBHL
CC(C)(C)NC(=O)CSc1nnc(NN=Cc2cc(Br)c([O-])c(Br)c2)[n-]1	ZINC000020467941	553657110	/nfs/dbraw/zinc/65/71/10/553657110.db2.gz	LGKDGVYYXFMXFJ-NGYBGAFCSA-N	-2	3	506.224	3.488	40	30		KGEBHL
CC1(C)OC(=O)C(=N[N-]c2ccccc2/N=C2\OC(C)(C)OC(=O)C2=N[N-]c2ccccc2[N+](=O)[O-])C(=O)O1	ZINC000059662716	554420611	/nfs/dbraw/zinc/42/06/11/554420611.db2.gz	QIVANAKVNGJXPZ-PANVPWAQSA-N	-2	3	538.473	3.006	40	30		KGEBHL
CCn1c2ccccc2c([O-])c(/C(C)=N/c2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c32)c1=O	ZINC000101161091	554659816	/nfs/dbraw/zinc/65/98/16/554659816.db2.gz	CRBSHMYIOXOJRK-WYMPLXKRSA-N	-4	3	532.552	3.220	40	30		KGEBHL
COc1cc(C(c2c(C)[n-]n(CCC#N)c2=O)c2c(C)[n-]n(CCC#N)c2=O)cc(Br)c1[O-]	ZINC000101620301	554808810	/nfs/dbraw/zinc/80/88/10/554808810.db2.gz	UMPDIQRYMZBYMH-LJQANCHMSA-N	-3	3	515.368	3.180	40	30		KGEBHL
COc1cc(C(c2c(C)[n-]n(CCC#N)c2=O)c2c(C)[n-]n(CCC#N)c2=O)cc(Br)c1[O-]	ZINC000101620304	554808764	/nfs/dbraw/zinc/80/87/64/554808764.db2.gz	UMPDIQRYMZBYMH-IBGZPJMESA-N	-3	3	515.368	3.180	40	30		KGEBHL
CCN1c2ccccc2C(=N[N-]c2ccc(S(=O)(=O)Nc3ccccc3C(=O)[O-])cc2[N+](=O)[O-])C1=O	ZINC000102982310	555188394	/nfs/dbraw/zinc/18/83/94/555188394.db2.gz	ZDCXCMSDSSXYHI-DAFNUICNSA-N	-2	3	509.500	3.277	40	30		KGEBHL
O=C([O-])c1ccccc1[N-]S(=O)(=O)c1ccc(N=NC2CCS(=O)(=O)c3ccc(F)cc32)c([N+](=O)[O-])c1	ZINC000102982443	555188758	/nfs/dbraw/zinc/18/87/58/555188758.db2.gz	WAKBSQZXJFXUOF-ULJHMMPZSA-N	-2	3	548.530	3.227	40	30		KGEBHL
O=C([O-])c1ccccc1[N-]S(=O)(=O)c1ccc(N=NC2CCS(=O)(=O)c3ccc(F)cc32)c([N+](=O)[O-])c1	ZINC000102982447	555188740	/nfs/dbraw/zinc/18/87/40/555188740.db2.gz	WAKBSQZXJFXUOF-JJIBRWJFSA-N	-2	3	548.530	3.227	40	30		KGEBHL
COc1cc(C=NNc2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])cc1OC	ZINC000102982456	555188676	/nfs/dbraw/zinc/18/86/76/555188676.db2.gz	KPSAHNJWVQQPDE-FSJBWODESA-N	-2	3	545.486	3.465	40	30		KGEBHL
O=C(CSc1nnc([N-][NH+]=Cc2cc(Br)c([O-])c(Br)c2)[n-]1)NCc1ccco1	ZINC000103566196	555450472	/nfs/dbraw/zinc/45/04/72/555450472.db2.gz	AXHYBDZYKYPXSW-CGOBSMCZSA-N	-2	3	530.202	3.483	40	30		KGEBHL
O=C(CSc1nnc(NN=Cc2cc(Br)c([O-])c(Br)c2)[n-]1)NCc1ccco1	ZINC000103566196	555450470	/nfs/dbraw/zinc/45/04/70/555450470.db2.gz	AXHYBDZYKYPXSW-CGOBSMCZSA-N	-2	3	530.202	3.483	40	30		KGEBHL
C=CCc1cc(C(=O)Nc2c([O-])c3ccc(C[C@@H]4OC(C)(C)[C@H](OC)[C@@H](OC(N)=O)[C@H]4O)c(C)c3oc2=O)ccc1[O-]	ZINC000169748320	1059540484	/nfs/dbraw/zinc/54/04/84/1059540484.db2.gz	UCQXLLWIEOSZIC-IDCRYQTOSA-N	-2	3	582.606	3.053	40	30		KGEBHL
CO[C@@H]1[C@@H](OC)C=CO[C@@]2(C)Oc3cc([O-])c4c(O)c(c(C=NN5CCN(C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H]1OC(C)=O	ZINC000257198406	572305840	/nfs/dbraw/zinc/30/58/40/572305840.db2.gz	MWEAFEMMGZZNAA-JJDSDHOGSA-N	-2	3	824.925	3.406	40	30	biogenic,in-vitro	KGEBHL
CO[C@@H]1[C@@H](OC)C=CO[C@@]2(C)Oc3cc([O-])c4c(O)c(c(C=NN5CCN(C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H]1OC(C)=O	ZINC000257198407	572305897	/nfs/dbraw/zinc/30/58/97/572305897.db2.gz	MWEAFEMMGZZNAA-TUUGXPPXSA-N	-2	3	824.925	3.406	40	30	biogenic,in-vitro	KGEBHL
CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(O)c(C=NNC(N)=N[N+](=O)[O-])c(c([O-])c4c([O-])c3C)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C2=O	ZINC000263612267	1059662475	/nfs/dbraw/zinc/66/24/75/1059662475.db2.gz	XZUJUQYPGXAKFF-HGKKBSBJSA-N	-2	3	826.857	3.394	40	30		KGEBHL
CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(O)c(C=NNC(N)=N[N+](=O)[O-])c(c([O-])c4c([O-])c3C)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O	ZINC000263612268	1059662629	/nfs/dbraw/zinc/66/26/29/1059662629.db2.gz	XZUJUQYPGXAKFF-IXSFHJCKSA-N	-2	3	826.857	3.394	40	30		KGEBHL
CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(O)c(C=NNC(N)=N[N+](=O)[O-])c(c([O-])c4c([O-])c3C)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C2=O	ZINC000263612269	1059662663	/nfs/dbraw/zinc/66/26/63/1059662663.db2.gz	XZUJUQYPGXAKFF-MABBNQNYSA-N	-2	3	826.857	3.394	40	30		KGEBHL
CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(O)c(C=NNC(N)=N[N+](=O)[O-])c(c([O-])c4c([O-])c3C)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C2=O	ZINC000263612270	1059663664	/nfs/dbraw/zinc/66/36/64/1059663664.db2.gz	XZUJUQYPGXAKFF-WGJYCPIISA-N	-2	3	826.857	3.394	40	30		KGEBHL