smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1nc(SCc2ccc([N+](=O)[O-])cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000001633388	562923376	/nfs/dbraw/zinc/92/33/76/562923376.db2.gz	SJDUNWMKHAWRKZ-YGSHXTJESA-N	0	0	434.434	0.221	1	5		ICBFRN
CCNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3NCc2ccccc2[N+](=O)[O-])[C@H](O)[C@@H]1O	ZINC000012405577	562981983	/nfs/dbraw/zinc/98/19/83/562981983.db2.gz	CZZHLXAEYDPEMY-QCUYGVNKSA-N	0	0	443.420	0.102	1	5		ICBFRN
CCNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3NCc2cccc([N+](=O)[O-])c2)[C@H](O)[C@@H]1O	ZINC000012405578	562981985	/nfs/dbraw/zinc/98/19/85/562981985.db2.gz	KKNXBOADXIOZNK-QCUYGVNKSA-N	0	0	443.420	0.102	1	5		ICBFRN
CCNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3NCc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@@H]1O	ZINC000012405579	562981942	/nfs/dbraw/zinc/98/19/42/562981942.db2.gz	RKWKFCKVYKEMAI-QCUYGVNKSA-N	0	0	443.420	0.102	1	5		ICBFRN
O=[N+]([O-])c1ccc2c(c1)CC[C@H]2Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000013649471	562998885	/nfs/dbraw/zinc/99/88/85/562998885.db2.gz	BLJIHDOJSGZOBR-BYMDKACISA-N	0	0	428.405	0.445	1	5		ICBFRN
O=[N+]([O-])c1ccc2c(c1)CC[C@@H]2Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000013649473	562998867	/nfs/dbraw/zinc/99/88/67/562998867.db2.gz	BLJIHDOJSGZOBR-BPAMBQHCSA-N	0	0	428.405	0.445	1	5		ICBFRN
O=[N+]([O-])c1ccc(CSC[C@H]2O[C@@H](n3cnc4c3NC=NC[C@@H]4O)[C@H](O)[C@@H]2O)cc1	ZINC000027330563	563041706	/nfs/dbraw/zinc/04/17/06/563041706.db2.gz	QQWKTZGCGSGJMU-IQNGCQKYSA-N	0	0	435.462	0.831	1	5		ICBFRN
CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000028002651	563049258	/nfs/dbraw/zinc/04/92/58/563049258.db2.gz	QBDPWSFKAOXTLO-QNDFHXLGSA-N	0	0	447.396	0.575	1	5		ICBFRN
CC(=O)OC[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1O	ZINC000028571272	563059168	/nfs/dbraw/zinc/05/91/68/563059168.db2.gz	SUDIYRJYIFFTAZ-DISONHOPSA-N	0	0	427.362	0.486	1	5		ICBFRN
CC(=O)OC[C@H]1O[C@@H](Oc2ccccc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1O	ZINC000028571912	563059368	/nfs/dbraw/zinc/05/93/68/563059368.db2.gz	CIYVFSPILPRISQ-DISONHOPSA-N	0	0	427.362	0.486	1	5		ICBFRN
CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[C@H]1C(N)=O)C(C)C	ZINC000028702221	563061520	/nfs/dbraw/zinc/06/15/20/563061520.db2.gz	GJYUGHPKUIVECN-BZSNNMDCSA-N	0	0	447.492	0.259	1	5		ICBFRN
COC(=O)CNC(=O)CNC(=O)c1cc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)ccc1O	ZINC000028712804	563063015	/nfs/dbraw/zinc/06/30/15/563063015.db2.gz	HDZHHJBXXQBGCO-UHFFFAOYSA-N	0	0	427.373	0.863	1	5		ICBFRN
O=[N+]([O-])c1ccc(CSc2nc(F)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1	ZINC000028875707	563067615	/nfs/dbraw/zinc/06/76/15/563067615.db2.gz	DOFPUVYHVJHXJM-XNIJJKJLSA-N	0	0	437.409	0.777	1	5		ICBFRN
CNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(SCc2ccc([N+](=O)[O-])cc2)n1	ZINC000028875712	563067655	/nfs/dbraw/zinc/06/76/55/563067655.db2.gz	IFZRHTCDUCYURF-LSCFUAHRSA-N	0	0	448.461	0.680	1	5		ICBFRN
O=[N+]([O-])c1ccc2c(c1)CN(c1ncnc3c1nc1n3[C@@H]3O[C@H](CO1)[C@@H](O)[C@H]3O)CC2	ZINC000029057306	563073523	/nfs/dbraw/zinc/07/35/23/563073523.db2.gz	QFHZJEJEAXNWKZ-SCFUHWHPSA-N	0	0	426.389	0.309	1	5		ICBFRN
O=[N+]([O-])c1cccc2c1CN(c1ncnc3c1nc1n3[C@@H]3O[C@H](CO1)[C@@H](O)[C@H]3O)CC2	ZINC000029057311	563073473	/nfs/dbraw/zinc/07/34/73/563073473.db2.gz	DBWXVHZHCOPGDV-SCFUHWHPSA-N	0	0	426.389	0.309	1	5		ICBFRN
O=[N+]([O-])c1cc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1Cl	ZINC000029057406	563073496	/nfs/dbraw/zinc/07/34/96/563073496.db2.gz	RYPCELLGONGUGO-LSCFUAHRSA-N	0	0	436.812	0.612	1	5		ICBFRN
O=[N+]([O-])c1cccc2c1CCN(c1ncnc3c1nc1n3[C@@H]3O[C@H](CO1)[C@@H](O)[C@H]3O)C2	ZINC000029057445	563073537	/nfs/dbraw/zinc/07/35/37/563073537.db2.gz	UBBBZJCEPDPYNU-SCFUHWHPSA-N	0	0	426.389	0.309	1	5		ICBFRN
O=[N+]([O-])c1ccc2c(c1)CCN(c1ncnc3c1nc1n3[C@@H]3O[C@H](CO1)[C@@H](O)[C@H]3O)C2	ZINC000029057450	563073503	/nfs/dbraw/zinc/07/35/03/563073503.db2.gz	YONLXDYJMRPUAV-SCFUHWHPSA-N	0	0	426.389	0.309	1	5		ICBFRN
O=[N+]([O-])c1cc(Cl)ccc1CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000029057855	563073519	/nfs/dbraw/zinc/07/35/19/563073519.db2.gz	OGIJVJHHPMWSBX-LSCFUAHRSA-N	0	0	436.812	0.612	1	5		ICBFRN
Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(SCc2cccc([N+](=O)[O-])c2)n1	ZINC000029058690	563073608	/nfs/dbraw/zinc/07/36/08/563073608.db2.gz	HKBFBBGUMAORBU-XNIJJKJLSA-N	0	0	434.434	0.221	1	5		ICBFRN
Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(SCc2ccccc2[N+](=O)[O-])n1	ZINC000029058822	563073599	/nfs/dbraw/zinc/07/35/99/563073599.db2.gz	NYKLJFUOUDMWDF-XNIJJKJLSA-N	0	0	434.434	0.221	1	5		ICBFRN
O=C1c2cc3c(c4c2c(cc2ccc(O)cc24)N1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OCO3	ZINC000033832628	291317876	/nfs/dbraw/zinc/31/78/76/291317876.db2.gz	LJQXKFYPXDAXBL-MAEOEUOPSA-N	0	0	441.392	0.187	1	5	biogenic,in-vitro	ICBFRN
Cc1nc(NCc2ccc([N+](=O)[O-])cc2)sc1C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	ZINC000040430473	563103412	/nfs/dbraw/zinc/10/34/12/563103412.db2.gz	XPLBTYBZOYCTPC-QMPXSYISSA-N	0	0	425.463	0.357	1	5		ICBFRN
O=C1Nc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc3c3c4c(cc1c23)OCO4	ZINC000045368305	563133233	/nfs/dbraw/zinc/13/32/33/563133233.db2.gz	BMZVZDXTSLWMHR-MAEOEUOPSA-N	0	0	441.392	0.466	1	5		ICBFRN
O=[N+]([O-])c1ccc(CSC[C@H]2O[C@H](n3cnc4c3NC=NC[C@@H]4O)[C@H](O)[C@@H]2O)cc1	ZINC000049090054	563138157	/nfs/dbraw/zinc/13/81/57/563138157.db2.gz	QQWKTZGCGSGJMU-OKFZQYIDSA-N	0	0	435.462	0.831	1	5		ICBFRN
COc1cc2cc3cc(C)oc(=O)c3c(O)c2c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	ZINC000059585852	291313371	/nfs/dbraw/zinc/31/33/71/291313371.db2.gz	MWEQUYGNDXCXGS-GUTCHGCDSA-N	0	0	434.397	0.148	1	5	biogenic,in-vitro	ICBFRN
CC[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)[C@@](O)(C(C)C)CC(=O)O[C@@H]1C)[C@@H]23	ZINC000086037205	717137237	/nfs/dbraw/zinc/13/72/37/717137237.db2.gz	YWRKYGHOZSSOIG-OCXXNYRTSA-N	0	0	441.477	0.332	1	5		ICBFRN
C[N+](C)(CCOC(c1ccccc1)c1ccccc1)[C@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000095618754	717139051	/nfs/dbraw/zinc/13/90/51/717139051.db2.gz	OAIGZXXQYIJBLR-GVMRPCBKSA-O	0	0	432.493	0.761	1	5	world	ICBFRN
COc1ccc2c(c1)oc1c2c(=O)oc2cc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)ccc12	ZINC000095912832	291314662	/nfs/dbraw/zinc/31/46/62/291314662.db2.gz	MCZJEXQGWXOYBF-IRMPGXFPSA-N	0	0	444.392	0.880	1	5	biogenic,in-vitro	ICBFRN
O=C1c2cc3c(c4c2c(cc2ccc(O)cc24)N1[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)OCO3	ZINC000095913632	291317860	/nfs/dbraw/zinc/31/78/60/291317860.db2.gz	LJQXKFYPXDAXBL-HGLBQAHSSA-N	0	0	441.392	0.187	1	5	biogenic,in-vitro	ICBFRN
Cn1c2ccccc2c(=O)n(CCOC(=O)CNC(=O)c2ccc([N+](=O)[O-])cc2)c1=O	ZINC000096934408	563199322	/nfs/dbraw/zinc/19/93/22/563199322.db2.gz	CWTBIOIYROCCKN-UHFFFAOYSA-N	0	0	426.385	0.582	1	5		ICBFRN
Cn1c2ccccc2c(=O)n(CCOC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)c1=O	ZINC000096934411	563199295	/nfs/dbraw/zinc/19/92/95/563199295.db2.gz	YCCVGLHCWSFINN-UHFFFAOYSA-N	0	0	426.385	0.582	1	5		ICBFRN
C/C=C(/C)C(=O)O[C@H]1CC[N+]2([O-])CC=C(COC(=O)[C@](O)([C@@H](C)OC)C(C)(C)O)[C@H]12	ZINC000145374366	717152923	/nfs/dbraw/zinc/15/29/23/717152923.db2.gz	AABILZKQMVKFHP-NQCUZYBSSA-N	0	0	427.494	0.971	1	5		ICBFRN
CO/C(=C\c1ccc(O)cc1)C(=O)OC[C@H](O)CO[C@H](OCC[N+](C)(C)C)C(=O)[O-]	ZINC000207222358	717160798	/nfs/dbraw/zinc/16/07/98/717160798.db2.gz	ZYZONVIZTGIVPG-JXFKEZNVSA-O	0	0	428.458	0.434	1	5		ICBFRN
C/C=C(/C)C(=O)O[C@H]1CC[N+]2([O-])CC=C(COC(=O)[C@](O)([C@H](C)OC)C(C)(C)O)[C@H]12	ZINC000238742175	717162077	/nfs/dbraw/zinc/16/20/77/717162077.db2.gz	AABILZKQMVKFHP-HRTXLVJLSA-N	0	0	427.494	0.971	1	5		ICBFRN
C/C=C(/C)C(=O)O[C@@H]1CC[N+]2([O-])CC=C(COC(=O)[C@@](O)([C@H](C)OC)C(C)(C)O)[C@@H]12	ZINC000238747954	717162051	/nfs/dbraw/zinc/16/20/51/717162051.db2.gz	AABILZKQMVKFHP-MYHNJHCISA-N	0	0	427.494	0.971	1	5		ICBFRN
CC1(C(=O)N2C[C@]3(CC(c4cccc([N+](=O)[O-])c4)=NO3)C[C@H]2C(=O)NCC(N)=O)CC1	ZINC000008691371	562963470	/nfs/dbraw/zinc/96/34/70/562963470.db2.gz	OERNYXSSDXOMLH-YWZLYKJASA-N	0	0	429.433	0.461	3	5		ICBFRN
CC1(C(=O)N2C[C@@]3(CC(c4cccc([N+](=O)[O-])c4)=NO3)C[C@H]2C(=O)NCC(N)=O)CC1	ZINC000008691372	562963458	/nfs/dbraw/zinc/96/34/58/562963458.db2.gz	OERNYXSSDXOMLH-MGPUTAFESA-N	0	0	429.433	0.461	3	5		ICBFRN