smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NC(=[NH2+])c1ccc2nc(-c3cc(C(CC(=O)[O-])CC(=O)[O-])cc(-c4cccc([N+](=O)[O-])c4)c3O)[nH]c2c1	ZINC000028572318	561939956	/nfs/dbraw/zinc/93/99/56/561939956.db2.gz	MRTVUCFEZZIYDQ-UHFFFAOYSA-N	-1	1	503.471	3.828	1	5		KHBFMM
CCOC(=O)COc1cc(-c2cc(=O)c3c([O-])cc(OCC(=O)N4CC[N+]([O-])(Cc5ccc(OC)c(OC)c5OC)CC4)cc3o2)ccc1OC	ZINC000028703040	561947543	/nfs/dbraw/zinc/94/75/43/561947543.db2.gz	QPOZLLBNUYMPBX-UHFFFAOYSA-N	-1	1	708.717	3.878	1	5		KHBFMM
CO[C@@H]1[C@H]2CO[C@@H]1[C@H]1[C@@H](O2)n2c3ccc([N+](=O)[O-])cc3c3c4c(c5c6ccccc6n1c5c32)C(=O)[N-]C4=O	ZINC000028764262	561959061	/nfs/dbraw/zinc/95/90/61/561959061.db2.gz	VSNLGWYASCQAOY-SFSUPHRBSA-N	-1	1	510.462	3.560	1	5		KHBFMM
COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cc([N+](=O)[O-])ccc3[O-])[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O	ZINC000028771848	561961499	/nfs/dbraw/zinc/96/14/99/561961499.db2.gz	ZYUFVVMRWQDFFL-ZAJAUZIHSA-N	-1	1	536.493	3.840	1	5		KHBFMM
NC(=[NH2+])c1ccc2nc(-c3cc([C@@H](CCC(=O)[O-])C(=O)[O-])cc(-c4cccc([N+](=O)[O-])c4)c3O)[nH]c2c1	ZINC000034804674	562043214	/nfs/dbraw/zinc/04/32/14/562043214.db2.gz	LSPZCEAEYJKRPW-MRXNPFEDSA-N	-1	1	503.471	3.828	1	5		KHBFMM
NC(=[NH2+])c1ccc2nc(-c3cc([C@H](CCC(=O)[O-])C(=O)[O-])cc(-c4cccc([N+](=O)[O-])c4)c3O)[nH]c2c1	ZINC000034804677	562043130	/nfs/dbraw/zinc/04/31/30/562043130.db2.gz	LSPZCEAEYJKRPW-INIZCTEOSA-N	-1	1	503.471	3.828	1	5		KHBFMM
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CC2	ZINC000038143386	562063796	/nfs/dbraw/zinc/06/37/96/562063796.db2.gz	HDMIDPZNPAVSCE-SFHVURJKSA-N	-1	1	587.563	3.530	1	5		KHBFMM
COc1cc2c(c(OC)c1OC)-c1ccc(=O)c(OC)cc1[C@@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CC2	ZINC000044031964	562651699	/nfs/dbraw/zinc/65/16/99/562651699.db2.gz	TUQAMIXPKYOMBK-SFHVURJKSA-N	-1	1	587.563	3.530	1	5		KHBFMM
COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2COC(=O)c2cc(N)cc([N+](=O)[O-])c2)ccc1O	ZINC000049757051	562675479	/nfs/dbraw/zinc/67/54/79/562675479.db2.gz	CNQITICOVLKEBJ-WZFJQBBKSA-N	-1	1	646.561	3.718	1	5		KHBFMM
COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2COC(=O)c2cc(N)cc([N+](=O)[O-])c2)ccc1O	ZINC000049757052	562675451	/nfs/dbraw/zinc/67/54/51/562675451.db2.gz	CNQITICOVLKEBJ-GFOCBTRVSA-N	-1	1	646.561	3.718	1	5		KHBFMM
COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2COC(=O)c2cc(N)cc([N+](=O)[O-])c2)ccc1O	ZINC000049757053	562675469	/nfs/dbraw/zinc/67/54/69/562675469.db2.gz	CNQITICOVLKEBJ-HMAILUFVSA-N	-1	1	646.561	3.718	1	5		KHBFMM
COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2COC(=O)c2cc(N)cc([N+](=O)[O-])c2)ccc1O	ZINC000049757054	562675464	/nfs/dbraw/zinc/67/54/64/562675464.db2.gz	CNQITICOVLKEBJ-GDZAYFCTSA-N	-1	1	646.561	3.718	1	5		KHBFMM
Cc1nc(S(=O)(=O)Cc2ccccc2)nc(-c2ccc(O)cc2[O-])c1C(=O)Nc1cccc([N+](=O)[O-])c1	ZINC000049777261	562679829	/nfs/dbraw/zinc/67/98/29/562679829.db2.gz	SGBCBBPNEGMTLI-UHFFFAOYSA-N	-1	1	520.523	3.998	1	5		KHBFMM
Cc1nc2ccccc2c2cc(C[C@@H](N)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc3ccc4c5ccccc5nc(C)c4c3)C(=O)[O-])ccc12	ZINC000049853550	562688965	/nfs/dbraw/zinc/68/89/65/562688965.db2.gz	VPJSDQPAMJFHKK-FJQKOURKSA-N	-1	1	656.743	3.621	1	5		KHBFMM
CC(C)Oc1ccccc1N1CCN(C2CCC(NS(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)CC1	ZINC000052988048	562696097	/nfs/dbraw/zinc/69/60/97/562696097.db2.gz	HEEKUWDLPPDKMK-UHFFFAOYSA-N	-1	1	502.637	3.794	1	5		KHBFMM
CCOC(=O)c1c([O-])c(C(c2ccc(Cl)c([N+](=O)[O-])c2)c2c(=O)[nH]c(N3CCCC3)c(C(=O)OCC)c2O)c(=O)[nH]c1N1CCCC1	ZINC000082182101	562742041	/nfs/dbraw/zinc/74/20/41/562742041.db2.gz	MUYXATRAUIMILY-UHFFFAOYSA-N	-1	1	672.091	3.770	1	5		KHBFMM
CC(C)C[C@@H]([NH3+])C(=O)N[C@@H]1Cc2ccc(c([N+](=O)[O-])c2)Oc2cc(cc(Oc3ccc([N+](=O)[O-])cc3)c2[O-])[C@H]([C@@H](O)C(=O)[O-])NC(=O)[C@H](Cc2ccccc2)NC1=O	ZINC000095539921	562755393	/nfs/dbraw/zinc/75/53/93/562755393.db2.gz	JJKIOZAIZKLREB-BBUSRFBRSA-N	-1	1	800.778	3.538	1	5		KHBFMM
Nc1nc(=S)[n-]c2c1[C@@H](c1ccc([N+](=O)[O-])cc1)c1sc(Nc3ccc(S(N)(=O)=O)cc3)nc1O2	ZINC000103209532	562816609	/nfs/dbraw/zinc/81/66/09/562816609.db2.gz	BEBGWBOGCJDMJP-CYBMUJFWSA-N	-1	1	529.585	3.763	1	5		KHBFMM
Nc1nc(=S)[n-]c2c1[C@H](c1ccc([N+](=O)[O-])cc1)c1sc(Nc3ccc(S(N)(=O)=O)cc3)nc1O2	ZINC000103209534	562816619	/nfs/dbraw/zinc/81/66/19/562816619.db2.gz	BEBGWBOGCJDMJP-ZDUSSCGKSA-N	-1	1	529.585	3.763	1	5		KHBFMM
CS(=O)(=O)[N-]c1ccc(NC(=O)Cn2cc(COc3ccc([N+](=O)[O-])cc3)nn2)cc1Oc1ccccc1	ZINC000103253824	562820648	/nfs/dbraw/zinc/82/06/48/562820648.db2.gz	SYLIGJHTFMQFDB-UHFFFAOYSA-N	-1	1	538.542	3.568	1	5		KHBFMM
O=C(Nc1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2)cc1)c1cn(CCO)c2c3cccnc3c(O)cc2c1=O	ZINC000103289380	562824008	/nfs/dbraw/zinc/82/40/08/562824008.db2.gz	RXDZEVYIYOCYMD-UHFFFAOYSA-N	-1	1	565.007	3.954	1	5		KHBFMM
O=C(Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1)c1cn(CCO)c2c3cccnc3c(O)cc2c1=O	ZINC000103289382	562823988	/nfs/dbraw/zinc/82/39/88/562823988.db2.gz	OUTJNKJUSAKCSW-UHFFFAOYSA-N	-1	1	565.007	3.954	1	5		KHBFMM
Cc1cccc([N-]S(=O)(=O)c2ccc(NC(=O)c3cn(CCO)c4c5cccnc5c(O)cc4c3=O)cc2)c1	ZINC000103290670	562824152	/nfs/dbraw/zinc/82/41/52/562824152.db2.gz	FXCKQTULPSFSOC-UHFFFAOYSA-N	-1	1	544.589	3.609	1	5		KHBFMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(-c3cc(-c4ccc([N+](=O)[O-])cc4)n(C(=S)NN)n3)cc2)cc1	ZINC000299868826	562895172	/nfs/dbraw/zinc/89/51/72/562895172.db2.gz	SKPSGUXVJKZFIK-UHFFFAOYSA-N	-1	1	508.585	3.831	1	5		KHBFMM
COCCN(CC1CCN(Cc2nc3ccccc3o2)CC1)C(=O)c1cc([N+](=O)[O-])c2cccnc2c1[O-]	ZINC000473106863	562898273	/nfs/dbraw/zinc/89/82/73/562898273.db2.gz	YKUYTYKLFUQTOI-UHFFFAOYSA-N	-1	1	519.558	3.991	1	5		KHBFMM