smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(C4CCCCC4)C3=O)[C@@H]2C1	ZINC000009122989	132304986	/nfs/dbraw/zinc/30/49/86/132304986.db2.gz	VNMMVXQCNDNNJB-NTDBCUBYSA-N	-1	1	440.500	3.153	50	5		IGBAMM
CCC[C@@H]1N(C)c2ccc([N+](=O)[O-])cc2C[C@]12C(=O)[N-]C(=O)N(Cc1ccccc1)C2=O	ZINC000009128699	535495860	/nfs/dbraw/zinc/49/58/60/535495860.db2.gz	HRDMZMVSFJTYTR-WMZHIEFXSA-N	-1	1	436.468	3.021	50	5		IGBAMM
CCC[C@@H]1N(C)c2ccc([N+](=O)[O-])cc2C[C@@]12C(=O)[N-]C(=O)N(Cc1ccccc1)C2=O	ZINC000009128698	535496750	/nfs/dbraw/zinc/49/67/50/535496750.db2.gz	HRDMZMVSFJTYTR-CVDCTZTESA-N	-1	1	436.468	3.021	50	5		IGBAMM
CC(C)N1C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N(C)[C@H]2c2ccccc2)C(=O)[N-]C1=S	ZINC000245254796	569501364	/nfs/dbraw/zinc/50/13/64/569501364.db2.gz	CAWPIMQXEPMBLE-PGRDOPGGSA-N	-1	1	438.509	3.378	50	5		IGBAMM
Nc1nc(SCc2ccc([N+](=O)[O-])cc2)[n-]c(=O)c1NC(=O)c1ccc(F)c(F)c1	ZINC000009518209	569543947	/nfs/dbraw/zinc/54/39/47/569543947.db2.gz	AUDGCXCAFSOXOB-UHFFFAOYSA-N	-1	1	433.396	3.083	50	5		IGBAMM
CCCc1cc(=O)[n-]c(SCC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)n1	ZINC000009793678	569568336	/nfs/dbraw/zinc/56/83/36/569568336.db2.gz	DLHVNEIBNNTULF-UHFFFAOYSA-N	-1	1	431.499	3.485	50	5		IGBAMM
COc1ccc(Nc2nc([O-])c(CC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])s2)cc1	ZINC000012786544	524675538	/nfs/dbraw/zinc/67/55/38/524675538.db2.gz	HYEXMEBSGVONPU-INIZCTEOSA-N	-1	1	430.442	3.051	50	5		IGBAMM
O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)[N-]C(=O)c1cccc([N+](=O)[O-])c1	ZINC000002660804	562929646	/nfs/dbraw/zinc/92/96/46/562929646.db2.gz	FEGYLXVTZIGKMV-UHFFFAOYSA-N	-1	1	441.444	3.376	50	5		IGBAMM
CCN1c2ccc([N+](=O)[O-])cc2C[C@@]2(C(=O)[N-]C(=O)N(C(C)C)C2=O)[C@H]1c1ccccc1	ZINC000017028501	569171254	/nfs/dbraw/zinc/17/12/54/569171254.db2.gz	BUMYVVCJEIASFD-XXBNENTESA-N	-1	1	436.468	3.192	50	5		IGBAMM
CCOC(=O)c1c2c(sc1[N-]C(=O)c1ccc([N+](=O)[O-])o1)CN(C(=O)OCC)CC2	ZINC000009639210	569555156	/nfs/dbraw/zinc/55/51/56/569555156.db2.gz	HGATXCXAXYJVPH-UHFFFAOYSA-N	-1	1	437.430	3.193	50	5		IGBAMM
CCCCN1C(=O)[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N(C)[C@@H]2c2ccccc2)C1=O	ZINC000009581138	132322258	/nfs/dbraw/zinc/32/22/58/132322258.db2.gz	KCDHUFGJZNDAAC-XXBNENTESA-N	-1	1	436.468	3.193	50	5		IGBAMM
CCCCn1c([O-])c(C2=NN(C(C)=O)[C@H](c3cccc([N+](=O)[O-])c3)C2)c(=O)[nH]c1=S	ZINC000101455832	557286118	/nfs/dbraw/zinc/28/61/18/557286118.db2.gz	QEYTYXXTLZUJKV-HNNXBMFYSA-N	-1	1	431.474	3.017	50	5		IGBAMM
CN1c2ccc([N+](=O)[O-])cc2C[C@@]2(C(=O)[N-]C(=S)N(C3CC3)C2=O)[C@H]1c1ccccc1	ZINC000017112697	569174037	/nfs/dbraw/zinc/17/40/37/569174037.db2.gz	UONGBQDGZLDGOL-GCJKJVERSA-N	-1	1	436.493	3.132	50	5		IGBAMM
Cc1nc2sc3c(c2c(SCC(=O)[N-]C(=O)c2cccc([N+](=O)[O-])c2)n1)CCC3	ZINC000002725914	569418553	/nfs/dbraw/zinc/41/85/53/569418553.db2.gz	PUYXBBQKFSLBNV-UHFFFAOYSA-N	-1	1	428.495	3.445	50	5		IGBAMM
CCN1c2ccc([N+](=O)[O-])cc2C[C@]2(C(=O)[N-]C(=O)N(C(C)C)C2=O)[C@@H]1c1ccccc1	ZINC000009433926	132317326	/nfs/dbraw/zinc/31/73/26/132317326.db2.gz	BUMYVVCJEIASFD-WMZHIEFXSA-N	-1	1	436.468	3.192	50	5		IGBAMM
CCN(CC)S(=O)(=O)c1ccc([O-])c(NC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)c1	ZINC000012542606	520806243	/nfs/dbraw/zinc/80/62/43/520806243.db2.gz	MTYNNCVLRAFUJZ-UHFFFAOYSA-N	-1	1	448.501	3.158	50	5		IGBAMM
Cc1cccc(-c2n[n-]c(=S)n2CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1	ZINC000012561682	524115735	/nfs/dbraw/zinc/11/57/35/524115735.db2.gz	JJKDBXZCNOAHNB-UHFFFAOYSA-N	-1	1	438.513	3.173	50	5		IGBAMM
COc1ccc(Nc2nc([O-])c(CC(=O)Nc3ccc([N+](=O)[O-])cc3OC)s2)cc1	ZINC000012786568	524675417	/nfs/dbraw/zinc/67/54/17/524675417.db2.gz	DNEFEWZIZNSPAY-INIZCTEOSA-N	-1	1	430.442	3.051	50	5		IGBAMM
O=C([O-])c1cccc(NC(=O)c2cccc(S(=O)(=O)Nc3cccc([N+](=O)[O-])c3)c2)c1	ZINC000002864706	562930253	/nfs/dbraw/zinc/93/02/53/562930253.db2.gz	KVIDPPSHOHBRAO-UHFFFAOYSA-N	-1	1	441.421	3.346	50	5		IGBAMM
CC(C)OC(=O)C[C@H]([N-]S(=O)(=O)c1cc(F)cc(F)c1)c1ccccc1[N+](=O)[O-]	ZINC000010517652	569582734	/nfs/dbraw/zinc/58/27/34/569582734.db2.gz	PHHPGCVBMJLUFD-INIZCTEOSA-N	-1	1	428.413	3.234	50	5		IGBAMM
O=C1[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCCC[C@H]32)C(=O)N1C1CCCCC1	ZINC000009240797	132310283	/nfs/dbraw/zinc/31/02/83/132310283.db2.gz	MYVMCYHPBXIZEG-WMZHIEFXSA-N	-1	1	440.500	3.297	50	5		IGBAMM
C[C@@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)[N-]C(=O)N(Cc4ccccc4)C3=O)[C@@H]2C1	ZINC000016995330	132357119	/nfs/dbraw/zinc/35/71/19/132357119.db2.gz	KFFPHOXYTVQCGS-VNOPPTIDSA-N	-1	1	448.479	3.021	50	5		IGBAMM
Cc1nc(-n2nc(-c3cccs3)cc2NC(=O)c2ccc([N+](=O)[O-])o2)[n-]c(=O)c1C	ZINC000011855016	556662169	/nfs/dbraw/zinc/66/21/69/556662169.db2.gz	ZQZULKAUVUNFOJ-UHFFFAOYSA-N	-1	1	426.414	3.054	50	5		IGBAMM
CCOC(=O)C[C@H]([N-]S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1cccc(OC)c1	ZINC000062581955	556837928	/nfs/dbraw/zinc/83/79/28/556837928.db2.gz	HBFBBAPYENOHQK-HNNXBMFYSA-N	-1	1	442.877	3.230	50	5		IGBAMM
O=[N+]([O-])c1cc(F)c(Br)cc1S(=O)(=O)[N-][C@H]1CCOc2ccccc21	ZINC000225436802	569300634	/nfs/dbraw/zinc/30/06/34/569300634.db2.gz	TYTKLGYIQVXNHA-LBPRGKRZSA-N	-1	1	431.239	3.299	50	5		IGBAMM
CCC[C@H]1N(C)c2ccc([N+](=O)[O-])cc2C[C@]12C(=O)[N-]C(=O)N(Cc1ccccc1)C2=O	ZINC000009130779	132305988	/nfs/dbraw/zinc/30/59/88/132305988.db2.gz	HRDMZMVSFJTYTR-AUSIDOKSSA-N	-1	1	436.468	3.021	50	5		IGBAMM
CN(Cc1ccccc1)C(=O)C(=C([O-])c1cccc([N+](=O)[O-])c1)n1cc(Cl)ccc1=O	ZINC000012466207	523335361	/nfs/dbraw/zinc/33/53/61/523335361.db2.gz	KABZUTSYDRAZOM-HXUWFJFHSA-N	-1	1	439.855	3.493	50	5		IGBAMM
O=C(COC(=O)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1)c1cccc([N+](=O)[O-])c1	ZINC000001099246	568658224	/nfs/dbraw/zinc/65/82/24/568658224.db2.gz	PETCELBDGZFNBV-UHFFFAOYSA-N	-1	1	440.433	3.435	50	5		IGBAMM
O=C(C1=NO[C@H]2C(=O)N(c3cc(Cl)ccc3Cl)C([O-])=C12)c1ccc([N+](=O)[O-])cc1	ZINC000003849112	569456683	/nfs/dbraw/zinc/45/66/83/569456683.db2.gz	VDJYROQHBGVPDA-XJKSGUPXSA-N	-1	1	434.191	3.029	50	5		IGBAMM
C[C@@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)[N-]C(=O)N(Cc4ccccc4)C3=O)[C@H]2C1	ZINC000245255669	569501382	/nfs/dbraw/zinc/50/13/82/569501382.db2.gz	KFFPHOXYTVQCGS-VEQVNTQVSA-N	-1	1	448.479	3.225	50	5		IGBAMM
COc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2C)cc1C(=O)N1CCCCC1	ZINC000009356463	569525559	/nfs/dbraw/zinc/52/55/59/569525559.db2.gz	MZEJHLHNJOOWQS-UHFFFAOYSA-N	-1	1	433.486	3.339	50	5		IGBAMM
CCN1c2ccc([N+](=O)[O-])cc2C[C@@]2(C(=O)[N-]C(=O)N(C(C)C)C2=O)[C@@H]1c1ccccc1	ZINC000009433927	132317297	/nfs/dbraw/zinc/31/72/97/132317297.db2.gz	BUMYVVCJEIASFD-CVDCTZTESA-N	-1	1	436.468	3.192	50	5		IGBAMM
COc1ccc(-n2c(=O)c3c[nH]nc3nc2SCc2cc([N+](=O)[O-])ccc2[O-])cc1	ZINC000012541172	523308737	/nfs/dbraw/zinc/30/87/37/523308737.db2.gz	HICJLEWPFQHSMX-UHFFFAOYSA-N	-1	1	425.426	3.024	50	5		IGBAMM
O=C(CSc1nnc(Nc2ccccc2F)s1)[N-]C(=O)c1cccc([N+](=O)[O-])c1	ZINC000012565407	527088024	/nfs/dbraw/zinc/08/80/24/527088024.db2.gz	VSVUYKMAXWFFTG-UHFFFAOYSA-N	-1	1	433.446	3.378	50	5		IGBAMM
O=C(C1=NO[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C([O-])=C12)c1ccc([N+](=O)[O-])cc1	ZINC000100354925	557400916	/nfs/dbraw/zinc/40/09/16/557400916.db2.gz	VDJYROQHBGVPDA-BBRMVZONSA-N	-1	1	434.191	3.029	50	5		IGBAMM
O=C1[C@H]([N-]S(=O)(=O)c2cc([N+](=O)[O-])c(Cl)cc2Cl)CCN1c1ccccc1F	ZINC000225550582	569404345	/nfs/dbraw/zinc/40/43/45/569404345.db2.gz	PTDDLMNGJPQCCY-GFCCVEGCSA-N	-1	1	448.259	3.125	50	5		IGBAMM
COc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1NCCN1CCCCC1	ZINC000060379951	556808136	/nfs/dbraw/zinc/80/81/36/556808136.db2.gz	SXWGCZRXEYXHOF-UHFFFAOYSA-N	-1	1	434.518	3.302	50	5		IGBAMM
C[C@@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(Cc4ccccc4)C3=O)[C@H]2C1	ZINC000245255668	569501423	/nfs/dbraw/zinc/50/14/23/569501423.db2.gz	KFFPHOXYTVQCGS-QQQUVDROSA-N	-1	1	448.479	3.225	50	5		IGBAMM
C[C@@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)[N-]C(=O)N(C4CCCCC4)C3=O)[C@H]2C1	ZINC000245328594	569503450	/nfs/dbraw/zinc/50/34/50/569503450.db2.gz	VNMMVXQCNDNNJB-FOZYCNAUSA-N	-1	1	440.500	3.358	50	5		IGBAMM
Cc1nc2ccccc2c(=O)n1-c1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1	ZINC000009707394	569561485	/nfs/dbraw/zinc/56/14/85/569561485.db2.gz	GVDMFUKBPHUUOO-UHFFFAOYSA-N	-1	1	436.449	3.403	50	5		IGBAMM
COc1ccc(NC(=O)CSc2nc(C)c(Cc3ccccc3)c(=O)[n-]2)c([N+](=O)[O-])c1	ZINC000013644271	556705357	/nfs/dbraw/zinc/70/53/57/556705357.db2.gz	CWKYOWWFJFIHSP-UHFFFAOYSA-N	-1	1	440.481	3.317	50	5		IGBAMM
CN(Cc1ccccc1)C(=O)C(=C([O-])c1cccc([N+](=O)[O-])c1)n1cc(Cl)ccc1=O	ZINC000009763018	569566606	/nfs/dbraw/zinc/56/66/06/569566606.db2.gz	KABZUTSYDRAZOM-FQEVSTJZSA-N	-1	1	439.855	3.493	50	5		IGBAMM
Cc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2NCCCN2CCCC2=O)c(C)c1	ZINC000033012193	556660701	/nfs/dbraw/zinc/66/07/01/556660701.db2.gz	ZDPQTMPCQYNTAI-UHFFFAOYSA-N	-1	1	446.529	3.437	50	5		IGBAMM
COCCOc1cc([N-]S(=O)(=O)c2cc(Cl)c(C)c([N+](=O)[O-])c2)ccc1OC	ZINC000024956289	557269091	/nfs/dbraw/zinc/26/90/91/557269091.db2.gz	PGJPICZJVCABDQ-UHFFFAOYSA-N	-1	1	430.866	3.391	50	5		IGBAMM
C[C@@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)[N-]C(=O)N(C4CCCCC4)C3=O)[C@@H]2C1	ZINC000016956824	569167191	/nfs/dbraw/zinc/16/71/91/569167191.db2.gz	VNMMVXQCNDNNJB-OTURYTIQSA-N	-1	1	440.500	3.358	50	5		IGBAMM
O=[N+]([O-])c1cc(F)c(Br)cc1S(=O)(=O)[N-][C@@H]1CCOc2ccccc21	ZINC000225436764	569300645	/nfs/dbraw/zinc/30/06/45/569300645.db2.gz	TYTKLGYIQVXNHA-GFCCVEGCSA-N	-1	1	431.239	3.299	50	5		IGBAMM
Nc1nc(SCc2cccc([N+](=O)[O-])c2)[n-]c(=O)c1NC(=O)c1ccc(F)c(F)c1	ZINC000009518211	569544011	/nfs/dbraw/zinc/54/40/11/569544011.db2.gz	XRYOPPLOAHVUSD-UHFFFAOYSA-N	-1	1	433.396	3.083	50	5		IGBAMM
CCCCN1c2ccc([N+](=O)[O-])cc2C[C@@]2(C(=O)[N-]C(=O)N(C(C)C)C2=O)[C@@H]1CCC	ZINC000009266798	132311957	/nfs/dbraw/zinc/31/19/57/132311957.db2.gz	ICQQHMIHKDXIRX-AVRDEDQJSA-N	-1	1	430.505	3.399	50	5		IGBAMM
CCCCN1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N(C)[C@@H]2c2ccccc2)C1=O	ZINC000009581137	132322230	/nfs/dbraw/zinc/32/22/30/132322230.db2.gz	KCDHUFGJZNDAAC-AUSIDOKSSA-N	-1	1	436.468	3.193	50	5		IGBAMM
COc1ccc(Nc2nc([O-])c(CC(=O)Nc3ccc([N+](=O)[O-])cc3OC)s2)cc1	ZINC000012786561	524675234	/nfs/dbraw/zinc/67/52/34/524675234.db2.gz	DNEFEWZIZNSPAY-MRXNPFEDSA-N	-1	1	430.442	3.051	50	5		IGBAMM
C[C@H](c1ccccc1)N1C(=O)[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@H]32)C1=O	ZINC000229903590	556406929	/nfs/dbraw/zinc/40/69/29/556406929.db2.gz	RMCDXTYIXGQFFN-VNOPPTIDSA-N	-1	1	448.479	3.336	50	5		IGBAMM
O=C1N[C@H](c2cccc([N+](=O)[O-])c2)C(=C([O-])c2ccc(Cl)cc2)[C@](O)(C(F)(F)F)N1	ZINC000016183249	568872164	/nfs/dbraw/zinc/87/21/64/568872164.db2.gz	OHQJZGUTAFDIPH-CPUCHLNUSA-N	-1	1	443.765	3.352	50	5		IGBAMM
O=C(Cn1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)c2ccccc21)Nc1ccc(F)cc1	ZINC000009234851	569294696	/nfs/dbraw/zinc/29/46/96/569294696.db2.gz	JGOKCGLWDMTTEI-BJMVGYQFSA-N	-1	1	449.398	3.287	50	5		IGBAMM
Nc1nc(SCc2ccc([N+](=O)[O-])cc2)[n-]c(=O)c1NC(=O)c1ccc(Cl)cc1	ZINC000009518156	569543899	/nfs/dbraw/zinc/54/38/99/569543899.db2.gz	GNXKTKLQGMOVLP-UHFFFAOYSA-N	-1	1	431.861	3.458	50	5		IGBAMM
O=C1N[C@H](c2cccc([N+](=O)[O-])c2)C(=C([O-])c2ccc(Cl)cc2)[C@@](O)(C(F)(F)F)N1	ZINC000100736367	556657941	/nfs/dbraw/zinc/65/79/41/556657941.db2.gz	OHQJZGUTAFDIPH-JJRVBVJISA-N	-1	1	443.765	3.352	50	5		IGBAMM
O=C(C1=NO[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C([O-])=C12)c1ccc([N+](=O)[O-])cc1	ZINC000100354919	557400859	/nfs/dbraw/zinc/40/08/59/557400859.db2.gz	VDJYROQHBGVPDA-CJNGLKHVSA-N	-1	1	434.191	3.029	50	5		IGBAMM
O=C(C1=NO[C@H]2C(=O)N(c3cc(Cl)ccc3Cl)C([O-])=C12)c1ccc([N+](=O)[O-])cc1	ZINC000100354917	557400927	/nfs/dbraw/zinc/40/09/27/557400927.db2.gz	VDJYROQHBGVPDA-CZUORRHYSA-N	-1	1	434.191	3.029	50	5		IGBAMM
COC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(Br)c([N+](=O)[O-])c2)c1C	ZINC000095441734	569366740	/nfs/dbraw/zinc/36/67/40/569366740.db2.gz	NHYKLBDMKFQCSA-UHFFFAOYSA-N	-1	1	429.248	3.253	50	5		IGBAMM
COc1cccc([C@@H]([N-]S(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])c2nccn2C)c1	ZINC000029965445	569439826	/nfs/dbraw/zinc/43/98/26/569439826.db2.gz	NJXDQJIDIQPUMA-QGZVFWFLSA-N	-1	1	436.877	3.058	50	5		IGBAMM
O=C1[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCCC[C@@H]32)C(=O)N1Cc1ccccc1	ZINC000009233699	569513939	/nfs/dbraw/zinc/51/39/39/569513939.db2.gz	LDHUAYZLDGRGGJ-HYBUGGRVSA-N	-1	1	448.479	3.165	50	5		IGBAMM
O=C1[N-]C(=S)NC1=Cc1cc(Br)ccc1OCc1ccc([N+](=O)[O-])cc1	ZINC000009310310	569521709	/nfs/dbraw/zinc/52/17/09/569521709.db2.gz	MBDVSOXLTWOOHI-RIYZIHGNSA-N	-1	1	434.271	3.282	50	5		IGBAMM
CC(C)OC(=O)C[C@@H]([N-]S(=O)(=O)c1cc(F)cc(F)c1)c1ccccc1[N+](=O)[O-]	ZINC000010517653	569582711	/nfs/dbraw/zinc/58/27/11/569582711.db2.gz	PHHPGCVBMJLUFD-MRXNPFEDSA-N	-1	1	428.413	3.234	50	5		IGBAMM
Cc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)c2[nH]nc([N+](=O)[O-])c2Cl)cc1	ZINC000012649560	525272654	/nfs/dbraw/zinc/27/26/54/525272654.db2.gz	KRCBKJYYEGVVFE-UHFFFAOYSA-N	-1	1	435.849	3.333	50	5		IGBAMM
O=C([O-])c1ccccc1NC(=O)c1cccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1	ZINC000020494770	526396173	/nfs/dbraw/zinc/39/61/73/526396173.db2.gz	GTBLCBPMFVKSFB-UHFFFAOYSA-N	-1	1	441.421	3.346	50	5		IGBAMM
CN1c2ccc([N+](=O)[O-])cc2C[C@]2(C(=O)[N-]C(=S)N(C3CC3)C2=O)[C@H]1c1ccccc1	ZINC000105804051	557510831	/nfs/dbraw/zinc/51/08/31/557510831.db2.gz	UONGBQDGZLDGOL-XMSQKQJNSA-N	-1	1	436.493	3.132	50	5		IGBAMM
CCCCN1c2ccc([N+](=O)[O-])cc2C[C@@]2(C(=O)[N-]C(=O)N(C(C)C)C2=O)[C@H]1CCC	ZINC000016956750	569167180	/nfs/dbraw/zinc/16/71/80/569167180.db2.gz	ICQQHMIHKDXIRX-GCJKJVERSA-N	-1	1	430.505	3.399	50	5		IGBAMM
O=C1[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCCC[C@@H]32)C(=O)N1C1CCCCC1	ZINC000009240793	132310341	/nfs/dbraw/zinc/31/03/41/132310341.db2.gz	MYVMCYHPBXIZEG-AUSIDOKSSA-N	-1	1	440.500	3.297	50	5		IGBAMM
Cc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2NCCCN2CCOCC2)c(C)c1	ZINC000033012200	556660690	/nfs/dbraw/zinc/66/06/90/556660690.db2.gz	XFRCMYOSPFYCEI-UHFFFAOYSA-N	-1	1	448.545	3.147	50	5		IGBAMM
COc1ccc(S(=O)(=O)[N-]c2ccc(I)cc2)cc1[N+](=O)[O-]	ZINC000008767338	569290279	/nfs/dbraw/zinc/29/02/79/569290279.db2.gz	WKESRGZKGZNWSI-UHFFFAOYSA-N	-1	1	434.211	3.009	50	5		IGBAMM
C[C@@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(Cc4ccccc4)C3=O)[C@@H]2C1	ZINC000009123006	132305031	/nfs/dbraw/zinc/30/50/31/132305031.db2.gz	KFFPHOXYTVQCGS-ZNSVGSLASA-N	-1	1	448.479	3.021	50	5		IGBAMM
O=C(Nc1ccc(F)cc1)c1ccccc1NS(=O)(=O)c1ccc([O-])c([N+](=O)[O-])c1	ZINC000032798294	556364331	/nfs/dbraw/zinc/36/43/31/556364331.db2.gz	HCPSKDIUKMAICK-UHFFFAOYSA-N	-1	1	431.401	3.493	50	5		IGBAMM
O=C(COC(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2)cc1)c1ccc([N+](=O)[O-])cc1	ZINC000034798970	568738211	/nfs/dbraw/zinc/73/82/11/568738211.db2.gz	HWPNTZODVKEHJM-UHFFFAOYSA-N	-1	1	440.433	3.435	50	5		IGBAMM
CCC[C@H]1N(C)c2ccc([N+](=O)[O-])cc2C[C@@]12C(=O)[N-]C(=O)N(Cc1ccccc1)C2=O	ZINC000009128697	132305591	/nfs/dbraw/zinc/30/55/91/132305591.db2.gz	HRDMZMVSFJTYTR-XXBNENTESA-N	-1	1	436.468	3.021	50	5		IGBAMM
O=C1[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCCC[C@H]32)C(=O)N1C1CCCCC1	ZINC000009240798	132310322	/nfs/dbraw/zinc/31/03/22/132310322.db2.gz	MYVMCYHPBXIZEG-CVDCTZTESA-N	-1	1	440.500	3.297	50	5		IGBAMM
O=C1[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCCC[C@H]32)C(=O)N1Cc1ccccc1	ZINC000229959853	556412486	/nfs/dbraw/zinc/41/24/86/556412486.db2.gz	LDHUAYZLDGRGGJ-GBXCKJPGSA-N	-1	1	448.479	3.369	50	5		IGBAMM
Cc1ccc([N-]S(=O)(=O)c2ccc(-n3ccc(=O)c([N+](=O)[O-])c3)c([N+](=O)[O-])c2)c(C)c1	ZINC000078968070	569320837	/nfs/dbraw/zinc/32/08/37/569320837.db2.gz	XVJYZCHWDPNFJR-UHFFFAOYSA-N	-1	1	444.425	3.072	50	5		IGBAMM
C[C@H](c1ccccc1)N1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@@H]32)C1=O	ZINC000009122778	132304971	/nfs/dbraw/zinc/30/49/71/132304971.db2.gz	RMCDXTYIXGQFFN-QQQUVDROSA-N	-1	1	448.479	3.336	50	5		IGBAMM
CCCCN1c2ccc([N+](=O)[O-])cc2C[C@]2(C(=O)[N-]C(=O)N(C(C)C)C2=O)[C@@H]1CCC	ZINC000009266796	132311907	/nfs/dbraw/zinc/31/19/07/132311907.db2.gz	ICQQHMIHKDXIRX-PGRDOPGGSA-N	-1	1	430.505	3.399	50	5		IGBAMM
O=C([O-])c1ccccc1NC(=O)c1cccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)c1	ZINC000022130636	526396841	/nfs/dbraw/zinc/39/68/41/526396841.db2.gz	QNRNNRDAVDKSEH-UHFFFAOYSA-N	-1	1	441.421	3.346	50	5		IGBAMM
O=C1[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCCC[C@H]32)C(=O)N1Cc1ccccc1	ZINC000229959843	556412530	/nfs/dbraw/zinc/41/25/30/556412530.db2.gz	LDHUAYZLDGRGGJ-RDPSFJRHSA-N	-1	1	448.479	3.369	50	5		IGBAMM
O=C1[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCC[C@H]32)C(=O)N1CCc1ccccc1	ZINC000230037864	569418324	/nfs/dbraw/zinc/41/83/24/569418324.db2.gz	REDKVHYIYJYLFH-WMZHIEFXSA-N	-1	1	434.452	3.268	50	5		IGBAMM
COc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)cc1C(=O)N1CCCCCC1	ZINC000009356411	569525419	/nfs/dbraw/zinc/52/54/19/569525419.db2.gz	SAJUQFANNUUSGS-UHFFFAOYSA-N	-1	1	433.486	3.420	50	5		IGBAMM
COC(=O)c1ccc2c(c1)nc1c(Cl)cc(C(=O)c3cc(OC)ccc3[O-])cn1c2=O	ZINC000009684716	569560538	/nfs/dbraw/zinc/56/05/38/569560538.db2.gz	LOSICVDEZKQGQH-UHFFFAOYSA-N	-1	1	438.823	3.233	50	5		IGBAMM
O=C1[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCCC[C@@H]32)C(=O)N1C1CCCCC1	ZINC000009240794	132310337	/nfs/dbraw/zinc/31/03/37/132310337.db2.gz	MYVMCYHPBXIZEG-XXBNENTESA-N	-1	1	440.500	3.297	50	5		IGBAMM
O=C(CSc1nnc(NCc2ccccc2)s1)[N-]C(=O)c1cccc([N+](=O)[O-])c1	ZINC000002618683	569410452	/nfs/dbraw/zinc/41/04/52/569410452.db2.gz	SQHDVYSSNMTLQJ-UHFFFAOYSA-N	-1	1	429.483	3.107	50	5		IGBAMM
O=C1N[C@H](c2cccc([N+](=O)[O-])c2)C(=C([O-])c2ccc(Cl)cc2)[C@](O)(C(F)(F)F)N1	ZINC000036056654	526678504	/nfs/dbraw/zinc/67/85/04/526678504.db2.gz	OHQJZGUTAFDIPH-VBQJREDUSA-N	-1	1	443.765	3.352	50	5		IGBAMM
C[C@H](c1ccccc1)N1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@H]32)C1=O	ZINC000229903605	556406687	/nfs/dbraw/zinc/40/66/87/556406687.db2.gz	RMCDXTYIXGQFFN-ZNSVGSLASA-N	-1	1	448.479	3.336	50	5		IGBAMM
O=C1[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCCC[C@@H]32)C(=O)N1Cc1ccccc1	ZINC000009233702	569513918	/nfs/dbraw/zinc/51/39/18/569513918.db2.gz	LDHUAYZLDGRGGJ-YKSBVNFPSA-N	-1	1	448.479	3.165	50	5		IGBAMM
O=C1N[C@H](c2cccc([N+](=O)[O-])c2)C(=C([O-])c2ccc(Cl)cc2)[C@@](O)(C(F)(F)F)N1	ZINC000016183252	568872181	/nfs/dbraw/zinc/87/21/81/568872181.db2.gz	OHQJZGUTAFDIPH-CKEIUWERSA-N	-1	1	443.765	3.352	50	5		IGBAMM
O=C1[C@@H]([N-]S(=O)(=O)c2cc([N+](=O)[O-])c(Cl)cc2Cl)CCN1c1ccccc1F	ZINC000225550606	569404331	/nfs/dbraw/zinc/40/43/31/569404331.db2.gz	PTDDLMNGJPQCCY-LBPRGKRZSA-N	-1	1	448.259	3.125	50	5		IGBAMM
COc1cccc([C@H]([N-]S(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])c2nccn2C)c1	ZINC000029965456	569439893	/nfs/dbraw/zinc/43/98/93/569439893.db2.gz	NJXDQJIDIQPUMA-KRWDZBQOSA-N	-1	1	436.877	3.058	50	5		IGBAMM
CCN(Cc1cccc([N+](=O)[O-])c1)C(=O)c1ccc(S(=O)(=O)[N-]c2ccncc2)cc1	ZINC000096765388	556842510	/nfs/dbraw/zinc/84/25/10/556842510.db2.gz	SHAICIFBYHGNET-UHFFFAOYSA-N	-1	1	440.481	3.453	50	5		IGBAMM
COc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(-n2cccc2C(=O)[O-])c(C)c1	ZINC000058171300	569449584	/nfs/dbraw/zinc/44/95/84/569449584.db2.gz	VSCMKRLBMBUAEF-UHFFFAOYSA-N	-1	1	431.426	3.202	50	5		IGBAMM
CCN1c2ccc([N+](=O)[O-])cc2C[C@]2(C(=O)[N-]C(=O)N(C(C)C)C2=O)[C@H]1c1ccccc1	ZINC000245324893	569503293	/nfs/dbraw/zinc/50/32/93/569503293.db2.gz	BUMYVVCJEIASFD-AUSIDOKSSA-N	-1	1	436.468	3.192	50	5		IGBAMM
CCOC(=O)C1=C([O-])C(=O)N(c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(OC)c(OC)c1	ZINC000020462321	520541360	/nfs/dbraw/zinc/54/13/60/520541360.db2.gz	QHXCGEIDNIIQJN-GOSISDBHSA-N	-1	1	428.397	3.075	50	5		IGBAMM
COc1cc([N-]S(=O)(=O)c2cc(Cl)c(C)c([N+](=O)[O-])c2)ccc1N1CCCC1=O	ZINC000012560822	522752562	/nfs/dbraw/zinc/75/25/62/522752562.db2.gz	WQCDIOFSOAJNNF-UHFFFAOYSA-N	-1	1	439.877	3.493	50	5		IGBAMM
COc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)cc1I	ZINC000016400944	568887729	/nfs/dbraw/zinc/88/77/29/568887729.db2.gz	KNWOCHMXTDFGOA-UHFFFAOYSA-N	-1	1	434.211	3.009	50	5		IGBAMM
CCOC(=O)C1=C([O-])C(=O)N(c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(OC)c(OC)c1	ZINC000020462324	520541009	/nfs/dbraw/zinc/54/10/09/520541009.db2.gz	QHXCGEIDNIIQJN-SFHVURJKSA-N	-1	1	428.397	3.075	50	5		IGBAMM
COc1ccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2C)cc1I	ZINC000013896587	556749043	/nfs/dbraw/zinc/74/90/43/556749043.db2.gz	GCYCNQUEMKHLIK-UHFFFAOYSA-N	-1	1	448.238	3.317	50	5		IGBAMM
COc1ccc(Cc2nnc([N-]C(=O)c3cc(OC)c(OC)cc3[N+](=O)[O-])s2)cc1	ZINC000013941858	556974278	/nfs/dbraw/zinc/97/42/78/556974278.db2.gz	GINVZBRCAZJSPP-UHFFFAOYSA-N	-1	1	430.442	3.315	50	5		IGBAMM
C[C@H](c1ccccc1)N1C(=O)[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@@H]32)C1=O	ZINC000009122780	132305021	/nfs/dbraw/zinc/30/50/21/132305021.db2.gz	RMCDXTYIXGQFFN-VEQVNTQVSA-N	-1	1	448.479	3.336	50	5		IGBAMM
COc1ccc([O-])c(C(=O)c2cc(Cl)c3nc4cc(OC)c(OC)cc4c(=O)n3c2)c1	ZINC000013113300	524733221	/nfs/dbraw/zinc/73/32/21/524733221.db2.gz	PBFQTDSPVMBQJY-UHFFFAOYSA-N	-1	1	440.839	3.464	50	5		IGBAMM
CCCCn1c([O-])c(C2=NN(C(C)=O)[C@@H](c3cccc([N+](=O)[O-])c3)C2)c(=O)[nH]c1=S	ZINC000101455834	557286288	/nfs/dbraw/zinc/28/62/88/557286288.db2.gz	QEYTYXXTLZUJKV-OAHLLOKOSA-N	-1	1	431.474	3.017	50	5		IGBAMM
CCCCn1c([O-])c(C2=NN(C(C)=O)[C@H](c3ccc([N+](=O)[O-])cc3)C2)c(=O)[nH]c1=S	ZINC000101456394	557287209	/nfs/dbraw/zinc/28/72/09/557287209.db2.gz	BHICUTPCROIUEU-HNNXBMFYSA-N	-1	1	431.474	3.017	50	5		IGBAMM
O=C([O-])c1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3cccc([N+](=O)[O-])c3)c2)cc1	ZINC000002028810	568928815	/nfs/dbraw/zinc/92/88/15/568928815.db2.gz	GFAMWKXHGUIHBL-UHFFFAOYSA-N	-1	1	441.421	3.346	50	5		IGBAMM
CC(=O)N1CCCSc2ccc(S(=O)(=O)[N-]c3ccc(F)c([N+](=O)[O-])c3)cc21	ZINC000064952090	568997346	/nfs/dbraw/zinc/99/73/46/568997346.db2.gz	WXMJDOSPLHSCCX-UHFFFAOYSA-N	-1	1	425.463	3.383	50	5		IGBAMM
O=c1c(Cl)c(Cl)cnn1-c1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)cc1	ZINC000024222783	556693799	/nfs/dbraw/zinc/69/37/99/556693799.db2.gz	KHRYFZRCMOUAHH-UHFFFAOYSA-N	-1	1	441.252	3.248	50	5		IGBAMM
CC(C)N1C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N(C)[C@H]2c2ccccc2)C(=O)[N-]C1=S	ZINC000245254793	569501391	/nfs/dbraw/zinc/50/13/91/569501391.db2.gz	CAWPIMQXEPMBLE-AVRDEDQJSA-N	-1	1	438.509	3.378	50	5		IGBAMM
CCOC(=O)C[C@@H]([N-]S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1cccc(OC)c1	ZINC000062581958	556838161	/nfs/dbraw/zinc/83/81/61/556838161.db2.gz	HBFBBAPYENOHQK-OAHLLOKOSA-N	-1	1	442.877	3.230	50	5		IGBAMM
COc1ccc(Nc2nc([O-])c(CC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])s2)cc1	ZINC000012786539	524675321	/nfs/dbraw/zinc/67/53/21/524675321.db2.gz	HYEXMEBSGVONPU-MRXNPFEDSA-N	-1	1	430.442	3.051	50	5		IGBAMM
O=C([O-])c1cc(NC(=O)CSc2nc(C=Cc3ccc(F)cc3)n[nH]2)cc([N+](=O)[O-])c1	ZINC000016474593	568906772	/nfs/dbraw/zinc/90/67/72/568906772.db2.gz	HYYQBYZAPRLMGR-ZZXKWVIFSA-N	-1	1	443.416	3.451	50	5		IGBAMM
CCCCn1c(=O)c2ccccc2nc1SCC(=O)[N-]C(=O)c1cccc([N+](=O)[O-])c1	ZINC000002656303	569415473	/nfs/dbraw/zinc/41/54/73/569415473.db2.gz	KDBXCFULDPTYHI-UHFFFAOYSA-N	-1	1	440.481	3.154	50	5		IGBAMM
CCCCn1c([O-])c(C2=NN(C(C)=O)[C@@H](c3ccc([N+](=O)[O-])cc3)C2)c(=O)[nH]c1=S	ZINC000101456397	557287264	/nfs/dbraw/zinc/28/72/64/557287264.db2.gz	BHICUTPCROIUEU-OAHLLOKOSA-N	-1	1	431.474	3.017	50	5		IGBAMM
O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)[N-]C(=O)c1cccc([N+](=O)[O-])c1	ZINC000002660887	569416058	/nfs/dbraw/zinc/41/60/58/569416058.db2.gz	RBLJTWDNXUWJEL-UHFFFAOYSA-N	-1	1	449.448	3.484	50	5		IGBAMM
Cc1ccc(-c2n[n-]c(=S)n2CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1	ZINC000015525004	556857003	/nfs/dbraw/zinc/85/70/03/556857003.db2.gz	LSSVJGJCLNPMHJ-UHFFFAOYSA-N	-1	1	438.513	3.173	50	5		IGBAMM
CN(C)CCNc1cc(C(=O)c2cc(Cl)ccc2[O-])cn2c(=O)c3ccccc3nc12	ZINC000023865063	557121247	/nfs/dbraw/zinc/12/12/47/557121247.db2.gz	BGURYYYMYJGXSW-UHFFFAOYSA-N	-1	1	436.899	3.411	50	5		IGBAMM
C[C@@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(C4CCCCC4)C3=O)[C@H]2C1	ZINC000245328596	569503464	/nfs/dbraw/zinc/50/34/64/569503464.db2.gz	VNMMVXQCNDNNJB-WNHYQHMGSA-N	-1	1	440.500	3.358	50	5		IGBAMM