smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)c1cc([N+](=O)[O-])ccc1Sc1n[n-]c(COc2ccccc2F)n1	ZINC000408580649	527217787	/nfs/dbraw/zinc/21/77/87/527217787.db2.gz	DMPSEFJLDZASRY-UHFFFAOYSA-N	-1	3	388.380	3.785	40	5		GHBBHM
Cc1cc(=O)[n-]c(-c2cccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2)n1	ZINC000226092756	206089643	/nfs/dbraw/zinc/08/96/43/206089643.db2.gz	ICQVTJBEEIOPEB-UHFFFAOYSA-N	-1	3	384.779	3.559	40	5		GHBBHM
O=C(c1ccc([N+](=O)[O-])cc1)N1NC(C2CCCCC2)=C[C@]1([O-])C(F)(F)F	ZINC000032100796	570959370	/nfs/dbraw/zinc/95/93/70/570959370.db2.gz	UQNKHHXRRVAYIU-INIZCTEOSA-N	-1	3	385.342	3.628	40	5		GHBBHM
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(Br)cc1F	ZINC000016129466	570887811	/nfs/dbraw/zinc/88/78/11/570887811.db2.gz	CWTUYXBUVHAZIB-UHFFFAOYSA-N	-1	3	389.202	3.606	40	5		GHBBHM
COc1ccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2Cl)cc1Cl	ZINC000223649118	206004172	/nfs/dbraw/zinc/00/41/72/206004172.db2.gz	ONYYBBUZJKBXNM-UHFFFAOYSA-N	-1	3	377.205	3.711	40	5		GHBBHM
O=C(NC(=S)Nc1ccccc1[O-])c1ccc(-c2ccccc2[N+](=O)[O-])o1	ZINC000408625120	570376187	/nfs/dbraw/zinc/37/61/87/570376187.db2.gz	WKMZCFKESXYLDJ-UHFFFAOYSA-N	-1	3	383.385	3.687	40	5		GHBBHM
Cc1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)c([O-])c1	ZINC000408625254	570387556	/nfs/dbraw/zinc/38/75/56/570387556.db2.gz	XBERBJFDNSBUMG-UHFFFAOYSA-N	-1	3	397.412	3.996	40	5		GHBBHM
O=Cc1cc([N+](=O)[O-])ccc1Sc1n[n-]c(COc2ccc(Cl)cc2)n1	ZINC000409384833	231198703	/nfs/dbraw/zinc/19/87/03/231198703.db2.gz	FCRKRILQQVFWJX-UHFFFAOYSA-N	-1	3	390.808	3.909	40	5		GHBBHM
CC(C)(C)[C@@H]1CCc2c(sc([N-]C(=O)c3ccc([N+](=O)[O-])o3)c2C(N)=O)C1	ZINC000020461306	861801308	/nfs/dbraw/zinc/80/13/08/861801308.db2.gz	QJMBFLLSONDNLC-SECBINFHSA-N	-1	3	391.449	3.752	40	5		GHBBHM
Cc1ccc([C@H]([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])c2ccccc2)cc1	ZINC000016088284	570315979	/nfs/dbraw/zinc/31/59/79/570315979.db2.gz	RGBQVOKLBCAYIZ-HXUWFJFHSA-N	-1	3	382.441	3.971	40	5		GHBBHM
O=c1nc(-c2cc3c(cc2[N+](=O)[O-])OCO3)[n-]c2sc3c(c21)CCCCC3	ZINC000408987700	534880354	/nfs/dbraw/zinc/88/03/54/534880354.db2.gz	GJMYFJBZJOQWHX-UHFFFAOYSA-N	-1	3	385.401	3.970	40	5		GHBBHM
COc1ccc2[nH]c3c4[nH]c5ccc(OC)cc5c4c4c(c3c2c1)C(=O)[N-]C4=O	ZINC000006484787	570481637	/nfs/dbraw/zinc/48/16/37/570481637.db2.gz	LGTURXDQKJRHSF-UHFFFAOYSA-N	-1	3	385.379	3.856	40	5		GHBBHM
O=[N+]([O-])c1ccc(CSc2nnc(C(F)(F)F)[n-]2)c(Br)c1	ZINC000073639578	570663841	/nfs/dbraw/zinc/66/38/41/570663841.db2.gz	CQWKSZYDBRXKCG-UHFFFAOYSA-N	-1	3	383.149	3.787	40	5		GHBBHM
O=[N+]([O-])c1ccc(CSc2nc(C(F)(F)F)n[n-]2)c(Br)c1	ZINC000073639578	570663844	/nfs/dbraw/zinc/66/38/44/570663844.db2.gz	CQWKSZYDBRXKCG-UHFFFAOYSA-N	-1	3	383.149	3.787	40	5		GHBBHM
O=[N+]([O-])c1ccc(CSc2n[n-]c(C(F)(F)F)n2)c(Br)c1	ZINC000073639578	570663846	/nfs/dbraw/zinc/66/38/46/570663846.db2.gz	CQWKSZYDBRXKCG-UHFFFAOYSA-N	-1	3	383.149	3.787	40	5		GHBBHM
Cc1cccn2c(CN3CCC(C(=O)[O-])CC3)c(-c3cccc([N+](=O)[O-])c3)nc12	ZINC000002599740	206291697	/nfs/dbraw/zinc/29/16/97/206291697.db2.gz	AUTGLURJJUQMSO-UHFFFAOYSA-N	-1	3	394.431	3.515	40	5		GHBBHM
Cc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2F)cc1[N+](=O)[O-]	ZINC000006316449	570376367	/nfs/dbraw/zinc/37/63/67/570376367.db2.gz	ZHEBHKZYXUKMBV-UHFFFAOYSA-N	-1	3	389.202	3.606	40	5		GHBBHM
COC(=O)c1ccc([N-]c2nc(C)c([N+](=O)[O-])c(N(C)c3ccccc3)n2)cc1	ZINC000005330504	570553088	/nfs/dbraw/zinc/55/30/88/570553088.db2.gz	CVXDBFZLBHJCBB-UHFFFAOYSA-N	-1	3	393.403	3.991	40	5		GHBBHM
Cc1ccc([C@@H]([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])c2ccccc2)cc1	ZINC000016088283	207071474	/nfs/dbraw/zinc/07/14/74/207071474.db2.gz	RGBQVOKLBCAYIZ-FQEVSTJZSA-N	-1	3	382.441	3.971	40	5		GHBBHM
COc1ccc([C@H](CC(C)C)[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1	ZINC000020491686	207198282	/nfs/dbraw/zinc/19/82/82/207198282.db2.gz	KIMBRXLBNLFKRH-INIZCTEOSA-N	-1	3	378.450	3.669	40	5		GHBBHM
O=C(Cc1ccc([N+](=O)[O-])cc1)N1NC(C2CCCCC2)=C[C@@]1([O-])C(F)(F)F	ZINC000001100237	206352155	/nfs/dbraw/zinc/35/21/55/206352155.db2.gz	SQQHJBRBALDUHI-QGZVFWFLSA-N	-1	3	399.369	3.557	40	5		GHBBHM
COc1c(C)cccc1C(=O)NC(=S)[N-]c1ccc(Cl)cc1[N+](=O)[O-]	ZINC000408621157	533406601	/nfs/dbraw/zinc/40/66/01/533406601.db2.gz	LGBMZUJBYHGKNP-UHFFFAOYSA-N	-1	3	379.825	3.692	40	5		GHBBHM
CCOc1ccc([N-]C(=S)NC(=O)C=Cc2cccs2)c([N+](=O)[O-])c1	ZINC000005006186	570652986	/nfs/dbraw/zinc/65/29/86/570652986.db2.gz	RMSKAFWMJOPFJS-SOFGYWHQSA-N	-1	3	377.447	3.581	40	5		GHBBHM
CCOC(=O)c1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)c(Cl)c1	ZINC000030872082	900514946	/nfs/dbraw/zinc/51/49/46/900514946.db2.gz	IFLGSLWCPDJIKE-UHFFFAOYSA-N	-1	3	398.824	3.534	40	5		GHBBHM
CC(C)(C)[C@H]1CCc2c(sc([N-]C(=O)c3ccc([N+](=O)[O-])o3)c2C(N)=O)C1	ZINC000020461307	861801656	/nfs/dbraw/zinc/80/16/56/861801656.db2.gz	QJMBFLLSONDNLC-VIFPVBQESA-N	-1	3	391.449	3.752	40	5		GHBBHM
O=C1[N-]C(=Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)N1c1ccccc1	ZINC000013546663	210066308	/nfs/dbraw/zinc/06/63/08/210066308.db2.gz	QQAPUEBVWSGAMA-FOWTUZBSSA-N	-1	3	375.340	3.952	40	5		GHBBHM
O=[N+]([O-])c1cccc([N-]c2ncnc(Nc3cccc([N+](=O)[O-])c3)c2[N+](=O)[O-])c1	ZINC000101458482	570823553	/nfs/dbraw/zinc/82/35/53/570823553.db2.gz	YGKJNWYYBSXPJM-UHFFFAOYSA-N	-1	3	397.307	3.688	40	5		GHBBHM
COc1cc2c(cc1S(=O)(=O)[N-]c1cc([N+](=O)[O-])ccc1Cl)CCCC2	ZINC000225549296	898767137	/nfs/dbraw/zinc/76/71/37/898767137.db2.gz	MAYBFJXWBBKYAU-UHFFFAOYSA-N	-1	3	396.852	3.936	40	5		GHBBHM
CCC1(CC)C[C@H]([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])c2ccccc2O1	ZINC000224948855	571013975	/nfs/dbraw/zinc/01/39/75/571013975.db2.gz	UKCWXVYCEAHDQA-HNNXBMFYSA-N	-1	3	390.461	3.956	40	5		GHBBHM
O=[N+]([O-])c1ccccc1-c1nnc(CSc2nnc(-c3ccccc3[O-])o2)o1	ZINC000009010513	209247248	/nfs/dbraw/zinc/24/72/48/209247248.db2.gz	VYGUJAYAWPIQTM-UHFFFAOYSA-N	-1	3	397.372	3.693	40	5		GHBBHM
O=C1[N-]C(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1c1ccccc1	ZINC000409019466	534781814	/nfs/dbraw/zinc/78/18/14/534781814.db2.gz	ZFSXWJNVCYEMMX-ATVHPVEESA-N	-1	3	375.340	3.952	40	5		GHBBHM
CCCCCC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)Cc2ccc([N+](=O)[O-])cc2)N1	ZINC000408734390	528113835	/nfs/dbraw/zinc/11/38/35/528113835.db2.gz	PBGZOOBIYRQBFF-MRXNPFEDSA-N	-1	3	387.358	3.557	40	5		GHBBHM
O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]C1c2ccccc2Oc2ccccc21	ZINC000001593442	209334190	/nfs/dbraw/zinc/33/41/90/209334190.db2.gz	CUZVLCWIHBFPET-UHFFFAOYSA-N	-1	3	382.397	3.768	40	5		GHBBHM
CCOC(=O)c1ccc([N-]S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c(Cl)c1	ZINC000044846378	570980286	/nfs/dbraw/zinc/98/02/86/570980286.db2.gz	DOSJQQKQJOSRLC-UHFFFAOYSA-N	-1	3	398.824	3.534	40	5		GHBBHM
Cc1ccccc1[C@@H]([N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccc1	ZINC000038757312	900629166	/nfs/dbraw/zinc/62/91/66/900629166.db2.gz	HGOZJDFXYXCLEG-FQEVSTJZSA-N	-1	3	382.441	3.971	40	5		GHBBHM
O=C(c1ccc([N+](=O)[O-])cc1)N1NC(C2CCCCC2)=C[C@@]1([O-])C(F)(F)F	ZINC000032100794	570959276	/nfs/dbraw/zinc/95/92/76/570959276.db2.gz	UQNKHHXRRVAYIU-MRXNPFEDSA-N	-1	3	385.342	3.628	40	5		GHBBHM
Cc1ccn2c(c1)nc(-c1cccc([N+](=O)[O-])c1)c2CN1CCC(C(=O)[O-])CC1	ZINC000002528838	209229620	/nfs/dbraw/zinc/22/96/20/209229620.db2.gz	DXRGKDSBZSRMSW-UHFFFAOYSA-N	-1	3	394.431	3.515	40	5		GHBBHM
O=C1[N-]C(=Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)N1c1ccccc1	ZINC000409015833	231147123	/nfs/dbraw/zinc/14/71/23/231147123.db2.gz	BSKMNGOQKXUMMK-SFQUDFHCSA-N	-1	3	375.340	3.952	40	5		GHBBHM
Cc1ccn2c(c1)nc(-c1ccc([N+](=O)[O-])cc1)c2CN1CCC(C(=O)[O-])CC1	ZINC000002528837	209228664	/nfs/dbraw/zinc/22/86/64/209228664.db2.gz	HXQAVOYIIRSEQW-UHFFFAOYSA-N	-1	3	394.431	3.515	40	5		GHBBHM
O=Cc1ccc(Sc2n[n-]c(COc3ccc(Cl)cc3)n2)c([N+](=O)[O-])c1	ZINC000409387177	231199218	/nfs/dbraw/zinc/19/92/18/231199218.db2.gz	ZZSRHBYILIHGRL-UHFFFAOYSA-N	-1	3	390.808	3.909	40	5		GHBBHM
COc1ccc([C@@H](CC(C)C)[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1	ZINC000020491684	900167742	/nfs/dbraw/zinc/16/77/42/900167742.db2.gz	KIMBRXLBNLFKRH-MRXNPFEDSA-N	-1	3	378.450	3.669	40	5		GHBBHM
CCC1(CC)C[C@@H]([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])c2ccccc2O1	ZINC000224948818	570539645	/nfs/dbraw/zinc/53/96/45/570539645.db2.gz	UKCWXVYCEAHDQA-OAHLLOKOSA-N	-1	3	390.461	3.956	40	5		GHBBHM
O=C([N-]N1C(=O)c2ccccc2N[C@@H]1c1cccs1)c1ccc([N+](=O)[O-])cc1	ZINC000004618940	570666652	/nfs/dbraw/zinc/66/66/52/570666652.db2.gz	JNARMAVHLRLXGF-KRWDZBQOSA-N	-1	3	394.412	3.568	40	5		GHBBHM
Cc1ccccc1[C@H]([N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccc1	ZINC000038757310	900628743	/nfs/dbraw/zinc/62/87/43/900628743.db2.gz	HGOZJDFXYXCLEG-HXUWFJFHSA-N	-1	3	382.441	3.971	40	5		GHBBHM
COc1ccc(-c2csc([N-]C(=O)c3ccc([N+](=O)[O-])o3)n2)cc1OC	ZINC000004487771	570804008	/nfs/dbraw/zinc/80/40/08/570804008.db2.gz	KUDQPFQYQGSBMN-UHFFFAOYSA-N	-1	3	375.362	3.581	40	5		GHBBHM
O=C(Cc1ccc([N+](=O)[O-])cc1)N1NC(C2CCCCC2)=C[C@]1([O-])C(F)(F)F	ZINC000001100236	212216682	/nfs/dbraw/zinc/21/66/82/212216682.db2.gz	SQQHJBRBALDUHI-KRWDZBQOSA-N	-1	3	399.369	3.557	40	5		GHBBHM
COc1ccc2c(c1)[nH]c1c3[nH]c4cc(OC)ccc4c3c3c(c21)C(=O)[N-]C3=O	ZINC000013554121	221273408	/nfs/dbraw/zinc/27/34/08/221273408.db2.gz	PHOPMJNJEYAORG-UHFFFAOYSA-N	-1	3	385.379	3.856	40	5		GHBBHM
O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]Cc1cccc(Oc2ccccc2)c1	ZINC000032469694	221722476	/nfs/dbraw/zinc/72/24/76/221722476.db2.gz	IDOUWYDKFQMXQE-UHFFFAOYSA-N	-1	3	384.413	3.866	40	5		GHBBHM
CCCCCC1=C[C@]([O-])(C(F)(F)F)N(C(=O)Cc2ccc([N+](=O)[O-])cc2)N1	ZINC000408734385	528113550	/nfs/dbraw/zinc/11/35/50/528113550.db2.gz	PBGZOOBIYRQBFF-INIZCTEOSA-N	-1	3	387.358	3.557	40	5		GHBBHM
O=C(Sc1nc2ccc([N+](=O)[O-])cc2[n-]1)c1cc(Br)ccc1O	ZINC000409392684	534570067	/nfs/dbraw/zinc/57/00/67/534570067.db2.gz	RHFFWTSZXBZCPH-UHFFFAOYSA-N	-1	3	394.206	3.872	40	5		GHBBHM
O=C(Sc1nc2cc([N+](=O)[O-])ccc2[n-]1)c1cc(Br)ccc1O	ZINC000409392684	534570074	/nfs/dbraw/zinc/57/00/74/534570074.db2.gz	RHFFWTSZXBZCPH-UHFFFAOYSA-N	-1	3	394.206	3.872	40	5		GHBBHM
O=C([N-]N1C(=O)c2ccccc2N[C@H]1c1cccs1)c1ccc([N+](=O)[O-])cc1	ZINC000004618937	570666878	/nfs/dbraw/zinc/66/68/78/570666878.db2.gz	JNARMAVHLRLXGF-QGZVFWFLSA-N	-1	3	394.412	3.568	40	5		GHBBHM
Cc1ccc(-n2nc3ccc([N-]C(=O)c4ccc([N+](=O)[O-])o4)cc3n2)cc1C	ZINC000000830456	570380651	/nfs/dbraw/zinc/38/06/51/570380651.db2.gz	XRMOMNPBIOYPTI-UHFFFAOYSA-N	-1	3	377.360	3.791	40	5		GHBBHM
Cc1ccc2nc(-c3cccc([N+](=O)[O-])c3)c(CN3CCC(C(=O)[O-])CC3)n2c1	ZINC000002528893	212146904	/nfs/dbraw/zinc/14/69/04/212146904.db2.gz	JOTBWIVVCFIVPL-UHFFFAOYSA-N	-1	3	394.431	3.515	40	5		GHBBHM