smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(C2=NN(C(=O)c3ccccc3)[C@@H](c3cccs3)C2)cc1	ZINC000073257589	562737042	/nfs/dbraw/zinc/73/70/42/562737042.db2.gz	VIKOCWSZFQYGNC-XMMPIXPASA-N	-1	1	546.630	5.757	1	5		KKBFMM
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@@H](c3cccs3)C2)cc1	ZINC000073273265	562737236	/nfs/dbraw/zinc/73/72/36/562737236.db2.gz	KJNSKKVIMVOSRG-XMMPIXPASA-N	-1	1	608.614	5.938	1	5		KKBFMM
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(C2=NN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)[C@H](c3cccs3)C2)cc1	ZINC000082185537	562742310	/nfs/dbraw/zinc/74/23/10/562742310.db2.gz	MRLXZUPQDPDFMP-DEOSSOPVSA-N	-1	1	641.709	5.522	1	5		KKBFMM
COc1ccc(CN(CC[N@@H+](C)CCCCCCCCNC(=O)c2ccc(C(=O)[O-])c(-c3c4ccc([O-])cc4oc4cc(=O)ccc3-4)c2)c2ccccn2)cc1	ZINC000095608233	562783435	/nfs/dbraw/zinc/78/34/35/562783435.db2.gz	UMNFRBCAPUJRHJ-UHFFFAOYSA-N	-1	1	756.900	8.081	1	5		KKBFMM
O=c1cc(Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc2occ(-c3ccc(Oc4c([N+](=O)[O-])cc(C(F)(F)F)cc4[N+](=O)[O-])cc3)c([O-])c1-2	ZINC000150612299	562848553	/nfs/dbraw/zinc/84/85/53/562848553.db2.gz	VOZDQJWZJFCFBF-UHFFFAOYSA-N	-1	1	738.418	8.421	1	5		KKBFMM
CC1(C)CCC(CN2CCN(c3ccc(C(=O)[N-]S(=O)(=O)c4ccc(NC[C@@H]5CCOC5)c([N+](=O)[O-])c4)c(Oc4cnc(N)c(Cl)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1	ZINC000165261730	562849953	/nfs/dbraw/zinc/84/99/53/562849953.db2.gz	ATFRAPMNMWJHAH-MHZLTWQESA-N	-1	1	864.853	8.024	1	5		KKBFMM
CC1(C)CCC(CN2CCN(c3ccc(C(=O)[N-]S(=O)(=O)c4ccc(NN5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cccc(Cl)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1	ZINC000165256020	562849972	/nfs/dbraw/zinc/84/99/72/562849972.db2.gz	KQJWOHKNTCKQIH-UHFFFAOYSA-N	-1	1	849.838	8.258	1	5		KKBFMM
CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c5nc6ccc(C)cc6oc-5c(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	ZINC000299823530	562882921	/nfs/dbraw/zinc/88/29/21/562882921.db2.gz	FILPLMRNGCCANH-AYABVIFNSA-N	-1	1	798.886	6.258	1	5		KKBFMM
CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c5nc6ccc(C)cc6oc5c(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	ZINC000299823530	562882922	/nfs/dbraw/zinc/88/29/22/562882922.db2.gz	FILPLMRNGCCANH-AYABVIFNSA-N	-1	1	798.886	6.258	1	5		KKBFMM
O=c1cc(OCCCCN=c2[nH]c3ccc([N+](=O)[O-])cc3s2)cc2oc(-c3ccccc3)cc([O-])c1-2	ZINC000473154691	562902233	/nfs/dbraw/zinc/90/22/33/562902233.db2.gz	KJQCZKBUTDSPRO-UHFFFAOYSA-N	-1	1	503.536	5.377	1	5		KKBFMM
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(C2=NN(C(=O)c3ccccc3)[C@H](c3cccs3)C2)cc1	ZINC000005579446	561696830	/nfs/dbraw/zinc/69/68/30/561696830.db2.gz	VIKOCWSZFQYGNC-DEOSSOPVSA-N	-1	1	546.630	5.757	1	5		KKBFMM
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@H](c3ccccc3)C2)cc1	ZINC000073369069	562738337	/nfs/dbraw/zinc/73/83/37/562738337.db2.gz	GJOJIEJJEVLOQP-SANMLTNESA-N	-1	1	602.585	5.876	1	5		KKBFMM
O=c1cc(Oc2c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c2[N+](=O)[O-])cc2oc(-c3ccccc3)cc([O-])c1-2	ZINC000103291535	562824243	/nfs/dbraw/zinc/82/42/43/562824243.db2.gz	YFSOKKHBAJTOHR-UHFFFAOYSA-N	-1	1	522.775	6.447	1	5		KKBFMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(-c3cc(-c4ccc([N+](=O)[O-])cc4)n(-c4ccccc4)n3)cc2)cc1	ZINC000299870105	562895413	/nfs/dbraw/zinc/89/54/13/562895413.db2.gz	VVSBSAWXTGCPGF-UHFFFAOYSA-N	-1	1	510.575	6.224	1	5		KKBFMM
Cc1cc([O-])c2c(=O)c3c(cc-2o1)OC(C)(C)[C@@H]1OC(=O)[C@@]2(CCCC[C@@H]31)O[C@@H]2CCc1cc(N)nc2c3ccccc3ccc12	ZINC000085594005	565150983	/nfs/dbraw/zinc/15/09/83/565150983.db2.gz	MFSYZAHBKDPSEE-OCAWXEAYSA-N	-1	1	620.702	6.601	1	5	biogenic,in-vitro	KKBFMM
COc1ccc(-c2c3c(c(=O)oc4cc([O-])c(OC)cc34)n3ccc4cc(OC)c(OC)cc4c23)cc1O	ZINC000013838854	561734486	/nfs/dbraw/zinc/73/44/86/561734486.db2.gz	POVQJSNRXMLVQR-UHFFFAOYSA-N	-1	1	513.502	5.465	1	5		KKBFMM
COc1ccc(CN(CC[N@@H+](C)CCCCCCNC(=O)c2ccc(C(=O)[O-])c(-c3c4ccc([O-])cc4oc4cc(=O)ccc3-4)c2)c2ccccn2)cc1	ZINC000028250355	561911023	/nfs/dbraw/zinc/91/10/23/561911023.db2.gz	NBLURSAFWMIMMI-UHFFFAOYSA-N	-1	1	728.846	7.301	1	5		KKBFMM
COc1cc(OC)c2c(=O)c3c(O)cc(C)oc-3c(-c3c([O-])c4c(=O)cc(C)oc4c4c(OC)cc(OC)cc34)c2c1	ZINC000085551053	560071762	/nfs/dbraw/zinc/07/17/62/560071762.db2.gz	CQWZRVPFGYDTKI-UHFFFAOYSA-N	-1	1	570.550	5.935	1	5	endogenous,in-man	KKBFMM
CCOc1cc([C@H]2CC(c3ccc([N-]S(=O)(=O)c4cc([N+](=O)[O-])ccc4C)cc3)=NN2C(=O)c2ccccc2)ccc1O	ZINC000073417278	562738755	/nfs/dbraw/zinc/73/87/55/562738755.db2.gz	CBUVBCRJHVTISE-HHHXNRCGSA-N	-1	1	600.653	5.800	1	5		KKBFMM
COc1ccc([C@H]2CC(c3ccc([N-]S(=O)(=O)c4cc([N+](=O)[O-])ccc4C)cc3)=NN2S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1	ZINC000082174846	562741561	/nfs/dbraw/zinc/74/15/61/562741561.db2.gz	HEUQOYKOPJDDCA-MUUNZHRXSA-N	-1	1	665.706	5.469	1	5		KKBFMM
O=c1cc(Oc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2C(F)(F)F)cc2occ(-c3ccc(Oc4c([N+](=O)[O-])cc([N+](=O)[O-])cc4C(F)(F)F)cc3)c([O-])c1-2	ZINC000150612303	562848570	/nfs/dbraw/zinc/84/85/70/562848570.db2.gz	UPEVQRLSZSEGMB-UHFFFAOYSA-N	-1	1	738.418	8.421	1	5		KKBFMM
CC1(C)CCC(CN2CCN(c3ccc(C(=O)[N-]S(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cccc(Cl)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1	ZINC000165355618	562850146	/nfs/dbraw/zinc/85/01/46/562850146.db2.gz	JNCAGCMUBAPEGX-UHFFFAOYSA-N	-1	1	862.877	9.437	1	5		KKBFMM
COc1cc2c3c(-c4ccc(OC)c(OC)c4)c4c5cc(OC)c(O)cc5ccn4c3c(=O)oc2cc1[O-]	ZINC000169321585	562856667	/nfs/dbraw/zinc/85/66/67/562856667.db2.gz	YFXYEHRPPNIWJS-UHFFFAOYSA-N	-1	1	513.502	5.465	1	5		KKBFMM
COc1cc2[nH+]c(N3CCN(C(=S)Nc4ccc(-c5c6ccc([O-])cc6oc6cc(=O)ccc5-6)c(C(=O)[O-])c4)CC3)nc(N)c2cc1OC	ZINC000199430243	562872954	/nfs/dbraw/zinc/87/29/54/562872954.db2.gz	MGYNRIYGDOFIPG-UHFFFAOYSA-N	-1	1	678.727	5.030	1	5		KKBFMM
CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c5nc6ccc(C)cc6oc-5c(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	ZINC000299823535	562882928	/nfs/dbraw/zinc/88/29/28/562882928.db2.gz	FILPLMRNGCCANH-NPUJXYDUSA-N	-1	1	798.886	6.258	1	5		KKBFMM
CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c5nc6ccc(C)cc6oc5c(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	ZINC000299823535	562882929	/nfs/dbraw/zinc/88/29/29/562882929.db2.gz	FILPLMRNGCCANH-NPUJXYDUSA-N	-1	1	798.886	6.258	1	5		KKBFMM
CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c5nc6ccc(C)cc6oc-5c(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	ZINC000299823533	562882931	/nfs/dbraw/zinc/88/29/31/562882931.db2.gz	FILPLMRNGCCANH-FAGMVECYSA-N	-1	1	798.886	6.258	1	5		KKBFMM
CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c5nc6ccc(C)cc6oc5c(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	ZINC000299823533	562882932	/nfs/dbraw/zinc/88/29/32/562882932.db2.gz	FILPLMRNGCCANH-FAGMVECYSA-N	-1	1	798.886	6.258	1	5		KKBFMM
COc1c(O)cc2oc3c(Cc4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)c([O-])c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C	ZINC000299871397	562895711	/nfs/dbraw/zinc/89/57/11/562895711.db2.gz	YKNAMEWUINUOHQ-UHFFFAOYSA-N	-1	1	628.806	8.980	1	5		KKBFMM
O=c1cc2occ(-c3ccccc3C(F)(F)F)c(=O)c2c2occ(-c3ccccc3C(F)(F)F)c([O-])c1-2	ZINC000653870732	562916379	/nfs/dbraw/zinc/91/63/79/562916379.db2.gz	NVPCAPVRSJJTTK-UHFFFAOYSA-N	-1	1	518.365	6.977	1	5		KKBFMM
O=c1[n-]c(=S)[nH]c2c1[C@@H](c1ccc(Cl)cc1)c1c(-c3ccccc3)nn(-c3ccc([N+](=O)[O-])cc3)c1N2	ZINC000049881908	562691263	/nfs/dbraw/zinc/69/12/63/562691263.db2.gz	SOYNQLJBHLNMLB-IBGZPJMESA-N	-1	1	528.981	6.084	1	5		KKBFMM
O=c1cc(Oc2c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c2[N+](=O)[O-])cc2occ(-c3ccc(Oc4c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c4[N+](=O)[O-])cc3)c([O-])c1-2	ZINC000150612306	562848556	/nfs/dbraw/zinc/84/85/56/562848556.db2.gz	LYFIIMCWBKDDHL-UHFFFAOYSA-N	-1	1	807.308	9.727	1	5		KKBFMM
O=c1cc(Oc2c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c2[N+](=O)[O-])cc2oc(-c3ccc(Oc4c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c4[N+](=O)[O-])cc3)cc([O-])c1-2	ZINC000150612290	562848581	/nfs/dbraw/zinc/84/85/81/562848581.db2.gz	WPRNCBWWYQOKKC-UHFFFAOYSA-N	-1	1	807.308	9.727	1	5		KKBFMM
O=c1c(-c2ccccc2C(F)(F)F)coc2cc3occ(-c4ccccc4C(F)(F)F)c([O-])c-3c(=O)c12	ZINC000653912216	562917688	/nfs/dbraw/zinc/91/76/88/562917688.db2.gz	RRAGHGVXJQRIIN-UHFFFAOYSA-N	-1	1	518.365	6.977	1	5		KKBFMM
COc1ccc(CN(CC[N@@H+](C)CCCCNC(=O)c2ccc(-c3c4ccc([O-])cc4oc4cc(=O)ccc3-4)c(C(=O)[O-])c2)c2ccccn2)cc1	ZINC000028244159	561910759	/nfs/dbraw/zinc/91/07/59/561910759.db2.gz	JFFGAZQGKHLJLH-UHFFFAOYSA-N	-1	1	700.792	6.521	1	5		KKBFMM
O=C(Nc1ccc2ccc(S(=O)(=O)[N-]c3cccc([N+](=O)[O-])c3)cc2c1)Nc1ccc2ccc(S(=O)(=O)Nc3cccc([N+](=O)[O-])c3)cc2c1	ZINC000049841298	562688238	/nfs/dbraw/zinc/68/82/38/562688238.db2.gz	KAKCFYXVXZIVMB-UHFFFAOYSA-N	-1	1	712.722	7.055	1	5		KKBFMM
CCOc1cc([C@H]2CC(c3ccc([N-]S(=O)(=O)c4cc([N+](=O)[O-])ccc4C)cc3)=NN2S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)ccc1O	ZINC000082175081	562741601	/nfs/dbraw/zinc/74/16/01/562741601.db2.gz	ONSAOTSFIQXERJ-HHHXNRCGSA-N	-1	1	695.732	5.565	1	5		KKBFMM
CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c5nc6ccc(C)cc6oc-5c(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	ZINC000299823539	562882938	/nfs/dbraw/zinc/88/29/38/562882938.db2.gz	FILPLMRNGCCANH-PIZLKLAOSA-N	-1	1	798.886	6.258	1	5		KKBFMM
CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c5nc6ccc(C)cc6oc5c(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	ZINC000299823539	562882939	/nfs/dbraw/zinc/88/29/39/562882939.db2.gz	FILPLMRNGCCANH-PIZLKLAOSA-N	-1	1	798.886	6.258	1	5		KKBFMM
O=c1c(-c2cccc(C(F)(F)F)c2)coc2cc3occ(-c4cccc(C(F)(F)F)c4)c([O-])c-3c(=O)c12	ZINC000653905711	562917587	/nfs/dbraw/zinc/91/75/87/562917587.db2.gz	BKKGRXFXICAHKN-UHFFFAOYSA-N	-1	1	518.365	6.977	1	5		KKBFMM
COc1cc(O)c2c(c1)c(-c1c([O-])c3c(cc1OC)cc1oc(C)cc(=O)c1c3OC)c1oc(C)cc(=O)c1c2OC	ZINC000085550996	291971521	/nfs/dbraw/zinc/97/15/21/291971521.db2.gz	LQQLPCZPXCJFRH-UHFFFAOYSA-N	-1	1	570.550	5.935	1	5	endogenous,in-man	KKBFMM
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(C2=NN(C(=O)c3ccccc3)[C@H](c3ccccc3)C2)cc1	ZINC000005579443	561696817	/nfs/dbraw/zinc/69/68/17/561696817.db2.gz	CHEUPGZLJYVLCW-MHZLTWQESA-N	-1	1	540.601	5.696	1	5		KKBFMM
COc1ccc(CN(CC[N@@H+](C)CCCCCCNC(=O)c2ccc(-c3c4ccc([O-])cc4oc4cc(=O)ccc3-4)c(C(=O)[O-])c2)c2ccccn2)cc1	ZINC000028244096	561910657	/nfs/dbraw/zinc/91/06/57/561910657.db2.gz	MWJREWWGBRMMAS-UHFFFAOYSA-N	-1	1	728.846	7.301	1	5		KKBFMM
COc1ccc(CN(CC[N@@H+](C)CCNC(=O)c2ccc(C(=O)[O-])c(-c3c4ccc([O-])cc4oc4cc(=O)ccc3-4)c2)c2ccccn2)cc1	ZINC000028244237	561910731	/nfs/dbraw/zinc/91/07/31/561910731.db2.gz	LOSCMRFIWFEQRR-UHFFFAOYSA-N	-1	1	672.738	5.741	1	5		KKBFMM
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@@H](c3ccccc3)C2)cc1	ZINC000073369070	562738313	/nfs/dbraw/zinc/73/83/13/562738313.db2.gz	GJOJIEJJEVLOQP-AREMUKBSSA-N	-1	1	602.585	5.876	1	5		KKBFMM
COc1ccc([C@@H]2CC(c3ccc([N-]S(=O)(=O)c4cc([N+](=O)[O-])ccc4C)cc3)=NN2S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1	ZINC000082174843	562741534	/nfs/dbraw/zinc/74/15/34/562741534.db2.gz	HEUQOYKOPJDDCA-NDEPHWFRSA-N	-1	1	665.706	5.469	1	5		KKBFMM
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(C2=NN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)[C@@H](c3ccccc3)C2)cc1	ZINC000082186040	562742348	/nfs/dbraw/zinc/74/23/48/562742348.db2.gz	RFTVRRQJUSNBAK-HHHXNRCGSA-N	-1	1	635.680	5.461	1	5		KKBFMM
CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)N[C@@](C)(c2ccc([N+](=O)[O-])cc2)C1=O	ZINC000114059772	562827479	/nfs/dbraw/zinc/82/74/79/562827479.db2.gz	ZOVNFSBFWVNYKG-QHCPKHFHSA-N	-1	1	591.505	5.486	1	5		KKBFMM
CC1(C)CCC(CN2CCN(c3ccc(C(=O)[N-]S(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4ccc(N)nc4)c3)CC2)=C(c2ccc(Cl)cc2)C1	ZINC000165241607	562849923	/nfs/dbraw/zinc/84/99/23/562849923.db2.gz	DDXDYVPPATUKQR-UHFFFAOYSA-N	-1	1	844.435	7.761	1	5		KKBFMM
O=c1cc2occ(-c3ccc(OC(F)(F)F)cc3)c(=O)c2c2occ(-c3ccc(OC(F)(F)F)cc3)c([O-])c1-2	ZINC000653916389	562917905	/nfs/dbraw/zinc/91/79/05/562917905.db2.gz	NCTKSPZGFPNQBI-UHFFFAOYSA-N	-1	1	550.363	6.736	1	5		KKBFMM
O=c1[n-]n(Cc2ccccc2-c2ccccc2Cn2[nH]c(=O)c3cc([N+](=O)[O-])ccc32)c2ccc([N+](=O)[O-])cc12	ZINC000059150763	562701761	/nfs/dbraw/zinc/70/17/61/562701761.db2.gz	FGGFHHYVKHLABC-UHFFFAOYSA-N	-1	1	536.504	5.377	1	5		KKBFMM
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(C2=NN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)[C@H](c3ccco3)C2)cc1	ZINC000082186076	562742414	/nfs/dbraw/zinc/74/24/14/562742414.db2.gz	KITQOAPFDISHBJ-DEOSSOPVSA-N	-1	1	625.641	5.054	1	5		KKBFMM
COc1cc2c3c(-c4cc(O)c(OC)cc4C)c4c5cc(OC)c(O)cc5ccn4c3c(=O)oc2cc1[O-]	ZINC000096284095	562795023	/nfs/dbraw/zinc/79/50/23/562795023.db2.gz	LRJIEZPKWFBSEJ-UHFFFAOYSA-N	-1	1	513.502	5.470	1	5		KKBFMM
CCOc1cc([C@@H]2CC(c3ccc([N-]S(=O)(=O)c4cc([N+](=O)[O-])ccc4C)cc3)=NN2C(=O)c2ccccc2)ccc1O	ZINC000005579449	561696834	/nfs/dbraw/zinc/69/68/34/561696834.db2.gz	CBUVBCRJHVTISE-MHZLTWQESA-N	-1	1	600.653	5.800	1	5		KKBFMM
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(C2=NN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)[C@@H](c3ccco3)C2)cc1	ZINC000082186080	562742408	/nfs/dbraw/zinc/74/24/08/562742408.db2.gz	KITQOAPFDISHBJ-XMMPIXPASA-N	-1	1	625.641	5.054	1	5		KKBFMM
S=c1[n-]nc2c3c4ccccc4nc(-c4ccc(Cl)cc4)c3c(-c3ccccc3)c(-c3ccccc3)n12	ZINC000098085423	562805837	/nfs/dbraw/zinc/80/58/37/562805837.db2.gz	WPWHYYSHXHNRCF-UHFFFAOYSA-N	-1	1	515.041	8.748	1	5		KKBFMM
CC1(C)CCC(CN2CCN(c3ccc(C(=O)[N-]S(=O)(=O)c4ccc(NC[C@H]5CCOC5)c([N+](=O)[O-])c4)c(Oc4cnc(N)c(Cl)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1	ZINC000165261864	562849968	/nfs/dbraw/zinc/84/99/68/562849968.db2.gz	ATFRAPMNMWJHAH-HHHXNRCGSA-N	-1	1	864.853	8.024	1	5		KKBFMM
CN1CCN(Nc2ccc(S(=O)(=O)[N-]C(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)OC5)CC4)cc3Oc3cccc(Cl)c3)cc2[N+](=O)[O-])CC1	ZINC000165385888	562850161	/nfs/dbraw/zinc/85/01/61/562850161.db2.gz	DFNUARNZOOSDCG-UHFFFAOYSA-N	-1	1	864.853	7.162	1	5		KKBFMM
O=c1cc2occ(-c3cccc(C(F)(F)F)c3)c(=O)c2c2occ(-c3cccc(C(F)(F)F)c3)c([O-])c1-2	ZINC000653870726	562916375	/nfs/dbraw/zinc/91/63/75/562916375.db2.gz	LYWBKDCRXOSDRY-UHFFFAOYSA-N	-1	1	518.365	6.977	1	5		KKBFMM
COc1ccc(CN(CC[N@@H+](C)CCNC(=O)c2ccc(-c3c4ccc([O-])cc4oc4cc(=O)ccc3-4)c(C(=O)[O-])c2)c2ccccn2)cc1	ZINC000028248036	561910884	/nfs/dbraw/zinc/91/08/84/561910884.db2.gz	JUBIZZJGPDRTNO-UHFFFAOYSA-N	-1	1	672.738	5.741	1	5		KKBFMM
Cc1cc([O-])c2c(=O)c3c(cc-2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(C)O[C@@H]1CCc1cc(N)nc2c4ccccc4ccc12)C3	ZINC000085594065	560064766	/nfs/dbraw/zinc/06/47/66/560064766.db2.gz	PXYZKBBIXLCRBV-NCXXJVAISA-N	-1	1	580.637	5.506	1	5	biogenic,in-vitro	KKBFMM
Cc1cc(=O)c2c([O-])c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(C)O[C@@H]1CCc1cc(N)nc2c4ccccc4ccc12)C3	ZINC000085594065	560064768	/nfs/dbraw/zinc/06/47/68/560064768.db2.gz	PXYZKBBIXLCRBV-NCXXJVAISA-N	-1	1	580.637	5.506	1	5	biogenic,in-vitro	KKBFMM
Cc1cc([O-])c2c(=O)c3c(cc-2o1)OC(C)(C)[C@H](OC(=O)[C@]1(C)O[C@@H]1CCc1cc(N)nc2c4ccccc4ccc12)C3	ZINC000085594066	560064791	/nfs/dbraw/zinc/06/47/91/560064791.db2.gz	PXYZKBBIXLCRBV-TVMHKENRSA-N	-1	1	580.637	5.506	1	5	biogenic,in-vitro	KKBFMM
Cc1cc(=O)c2c([O-])c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@]1(C)O[C@@H]1CCc1cc(N)nc2c4ccccc4ccc12)C3	ZINC000085594066	560064792	/nfs/dbraw/zinc/06/47/92/560064792.db2.gz	PXYZKBBIXLCRBV-TVMHKENRSA-N	-1	1	580.637	5.506	1	5	biogenic,in-vitro	KKBFMM
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(C2=NN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)[C@@H](c3cccs3)C2)cc1	ZINC000082185540	562742289	/nfs/dbraw/zinc/74/22/89/562742289.db2.gz	MRLXZUPQDPDFMP-XMMPIXPASA-N	-1	1	641.709	5.522	1	5		KKBFMM
COCCNc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2cc3cc[nH]c3cc2F)cc1[N+](=O)[O-]	ZINC000165236380	562849906	/nfs/dbraw/zinc/84/99/06/562849906.db2.gz	XEYAEYWFXJRGRL-UHFFFAOYSA-N	-1	1	845.394	8.624	1	5		KKBFMM
CC1(C)CCC(CN2CCN(c3ccc(C(=O)[N-]S(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cncc(N)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1	ZINC000165285950	562850087	/nfs/dbraw/zinc/85/00/87/562850087.db2.gz	WGROXGHNUVUPMN-UHFFFAOYSA-N	-1	1	844.435	7.761	1	5		KKBFMM
CCN(CC)C(=O)Oc1cc2oc3cc([O-])c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC	ZINC000473144994	562901290	/nfs/dbraw/zinc/90/12/90/562901290.db2.gz	BBFQKXKCZMZTMH-UHFFFAOYSA-N	-1	1	509.599	6.224	1	5		KKBFMM
O=C(Nc1ccc([N+](=O)[O-])cc1[O-])c1ccc(-c2ccc(C(=O)Nc3ccc([N+](=O)[O-])cc3O)cc2)cc1	ZINC000012403144	561710693	/nfs/dbraw/zinc/71/06/93/561710693.db2.gz	KXHJJGHETQKHMD-UHFFFAOYSA-N	-1	1	514.450	5.086	1	5		KKBFMM
COc1cc(OC)c2c(=O)c3c(O)cc(C)oc-3c(-c3c(OC)cc4cc([O-])c5c(=O)cc(C)oc5c4c3OC)c2c1	ZINC000042804389	562088755	/nfs/dbraw/zinc/08/87/55/562088755.db2.gz	FFNPXDMNZBCNMN-UHFFFAOYSA-N	-1	1	570.550	5.935	1	5	in-vitro	KKBFMM
COc1cc(OC)c2c(c1)c(-c1c(OC)cc3cc(O)c4c(=O)cc(C)oc4c3c1OC)c([O-])c1c(=O)cc(C)oc12	ZINC000044280734	562652942	/nfs/dbraw/zinc/65/29/42/562652942.db2.gz	ADLOVFYPOQTFMO-UHFFFAOYSA-N	-1	1	570.550	5.935	1	5	in-vitro	KKBFMM
CC(C)=CCC/C(C)=C/Cc1c(OC(C)=O)c(CC=C(C)C)c(=O)c2c([O-])c3cc(OC(C)=O)ccc3oc1-2	ZINC000071294274	562716841	/nfs/dbraw/zinc/71/68/41/562716841.db2.gz	PKXJDDMCXDGNNA-UDWIEESQSA-N	-1	1	532.633	7.246	1	5		KKBFMM
CC(C)=CCC/C(C)=C/Cc1c(OC(C)=O)c(CC=C(C)C)c([O-])c2c(=O)c3cc(OC(C)=O)ccc3oc12	ZINC000071294274	562716842	/nfs/dbraw/zinc/71/68/42/562716842.db2.gz	PKXJDDMCXDGNNA-UDWIEESQSA-N	-1	1	532.633	7.246	1	5		KKBFMM
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(C2=NN(C(=O)c3ccccc3)[C@@H](c3ccccc3)C2)cc1	ZINC000073372271	562738495	/nfs/dbraw/zinc/73/84/95/562738495.db2.gz	CHEUPGZLJYVLCW-HHHXNRCGSA-N	-1	1	540.601	5.696	1	5		KKBFMM
CCOc1cc([C@H]2CC(c3ccc([N-]S(=O)(=O)c4cc([N+](=O)[O-])ccc4C)cc3)=NN2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1O	ZINC000082170443	562741477	/nfs/dbraw/zinc/74/14/77/562741477.db2.gz	BAAKYBARSNVSLK-AREMUKBSSA-N	-1	1	662.637	5.980	1	5		KKBFMM
O=c1cc(Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc2oc(-c3ccc(O)cc3)cc([O-])c1-2	ZINC000103291537	562824237	/nfs/dbraw/zinc/82/42/37/562824237.db2.gz	OTTJKPPMDSXKNA-UHFFFAOYSA-N	-1	1	504.329	5.499	1	5		KKBFMM
CC1(C)CCC(CN2CCN(c3ccc(C(=O)[N-]S(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4ccc(=O)[nH]c4)c3)CC2)=C(c2ccc(Cl)cc2)C1	ZINC000165315014	562850113	/nfs/dbraw/zinc/85/01/13/562850113.db2.gz	FBGMRKAEEPYBDD-UHFFFAOYSA-N	-1	1	845.419	7.884	1	5		KKBFMM
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@H](c3cccs3)C2)cc1	ZINC000073273262	562737233	/nfs/dbraw/zinc/73/72/33/562737233.db2.gz	KJNSKKVIMVOSRG-DEOSSOPVSA-N	-1	1	608.614	5.938	1	5		KKBFMM
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(C2=NN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)[C@H](c3ccccc3)C2)cc1	ZINC000082186036	562742344	/nfs/dbraw/zinc/74/23/44/562742344.db2.gz	RFTVRRQJUSNBAK-MHZLTWQESA-N	-1	1	635.680	5.461	1	5		KKBFMM
CC1(C)CCC(CN2CCN(c3ccc(C(=O)[N-]S(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cncc(Br)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1	ZINC000165241766	562849918	/nfs/dbraw/zinc/84/99/18/562849918.db2.gz	ONPBMNPWPIJEFB-UHFFFAOYSA-N	-1	1	908.316	8.941	1	5		KKBFMM
O=[P@]([O-])(O)COc1c(Br)cc(-c2c3c4ccccc4sc3c(Br)c3ccccc32)cc1Br	ZINC000026945857	561828466	/nfs/dbraw/zinc/82/84/66/561828466.db2.gz	GDRABJKREORCGG-UHFFFAOYSA-N	-1	1	657.114	8.676	1	5		KKBFMM
Cc1nc2ccccc2c2ccc(C[C@H](N)C(=O)N[C@@H](Cc3ccc4c5ccccc5nc(C)c4c3)C(=O)[O-])cc12	ZINC000049853554	562688976	/nfs/dbraw/zinc/68/89/76/562688976.db2.gz	AAKYISGKUZXXHQ-NYDCQLBNSA-N	-1	1	542.639	5.388	1	5		KKBFMM
CCOc1cc([C@@H]2CC(c3ccc([N-]S(=O)(=O)c4cc([N+](=O)[O-])ccc4C)cc3)=NN2S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)ccc1O	ZINC000082175078	562741581	/nfs/dbraw/zinc/74/15/81/562741581.db2.gz	ONSAOTSFIQXERJ-MHZLTWQESA-N	-1	1	695.732	5.565	1	5		KKBFMM
COCCNc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2cccc3c2CC(=O)N3)cc1[N+](=O)[O-]	ZINC000165340727	562850125	/nfs/dbraw/zinc/85/01/25/562850125.db2.gz	PJOKOHCOMHEROG-UHFFFAOYSA-N	-1	1	843.403	7.498	1	5		KKBFMM
COc1c(OC(=O)N2CCOCC2)cc2oc3cc([O-])c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C	ZINC000473146677	562901361	/nfs/dbraw/zinc/90/13/61/562901361.db2.gz	CTTUUILPMZRIKQ-UHFFFAOYSA-N	-1	1	523.582	5.214	1	5		KKBFMM
O=c1cc(Oc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2C(F)(F)F)cc2oc(-c3ccc(Oc4c([N+](=O)[O-])cc([N+](=O)[O-])cc4C(F)(F)F)cc3)cc([O-])c1-2	ZINC000150612288	562848576	/nfs/dbraw/zinc/84/85/76/562848576.db2.gz	LDXKSJWWEDPFAQ-UHFFFAOYSA-N	-1	1	738.418	8.421	1	5		KKBFMM
O=c1cc2occ(-c3ccc(Cl)c(Cl)c3)c(=O)c2c2occ(-c3ccc(Cl)c(Cl)c3)c([O-])c1-2	ZINC000653870736	562916399	/nfs/dbraw/zinc/91/63/99/562916399.db2.gz	OIHCTAQJARVNHI-UHFFFAOYSA-N	-1	1	520.151	7.553	1	5		KKBFMM
COc1ccc(CN(CC[N@@H+](C)CCCCNC(=O)c2ccc(C(=O)[O-])c(-c3c4ccc([O-])cc4oc4cc(=O)ccc3-4)c2)c2ccccn2)cc1	ZINC000028245387	561910697	/nfs/dbraw/zinc/91/06/97/561910697.db2.gz	VNUWOUCEBGHEKF-UHFFFAOYSA-N	-1	1	700.792	6.521	1	5		KKBFMM
COc1ccc(-c2c3c(c(=O)oc4cc([O-])c(OC)cc34)n3ccc4cc(OC)c(OC)cc4c23)cc1OC	ZINC000028477742	561928720	/nfs/dbraw/zinc/92/87/20/561928720.db2.gz	IXYCWCGUQZJPJG-UHFFFAOYSA-N	-1	1	527.529	5.768	1	5		KKBFMM
CC(C)=CCc1c([O-])c(CCC(C)(C)O)c(O)c2c(=O)c3c4cc(O)c5c(c4oc3oc12)C=CC(C)(C)O5	ZINC000015206037	560229286	/nfs/dbraw/zinc/22/92/86/560229286.db2.gz	GNZLRTYZJULUCG-UHFFFAOYSA-N	-1	1	520.578	6.206	1	5	biogenic,in-vitro	KKBFMM
O=c1[n-]c(=S)[nH]c2c1[C@H](c1ccc(Cl)cc1)c1c(-c3ccccc3)nn(-c3ccc([N+](=O)[O-])cc3)c1N2	ZINC000049881907	562691239	/nfs/dbraw/zinc/69/12/39/562691239.db2.gz	SOYNQLJBHLNMLB-LJQANCHMSA-N	-1	1	528.981	6.084	1	5		KKBFMM
O=C([O-])c1ccc(-c2c3ccc([nH]3)c(-c3cccc(O)c3)c3ccc(n3)c(-c3cccc(O)c3)c3ccc([nH]3)c(-c3cccc(O)c3)c3nc2CC3)cc1	ZINC000049899609	562693300	/nfs/dbraw/zinc/69/33/00/562693300.db2.gz	QYGZSHOPZKQLOD-UHFFFAOYSA-N	-1	1	708.774	9.861	1	5		KKBFMM
C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(C)c5CCC(=O)[O-])c(CCC(=O)OC)c4C)[C@@]1(C)C3=CC=C(C(=O)OC)[C@H]1C(=O)OC	ZINC000653864175	562916163	/nfs/dbraw/zinc/91/61/63/562916163.db2.gz	VLGTZPSSBIXGAI-ZSFNYQMMSA-N	-1	1	718.807	6.527	1	5		KKBFMM
COc1c(OC(=O)c2ccccc2)cc2oc3cc([O-])c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C	ZINC000071281133	562716655	/nfs/dbraw/zinc/71/66/55/562716655.db2.gz	PZHXWXLAJJOECM-UHFFFAOYSA-N	-1	1	514.574	6.603	1	5		KKBFMM
CCOc1cc([C@@H]2CC(c3ccc([N-]S(=O)(=O)c4cc([N+](=O)[O-])ccc4C)cc3)=NN2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1O	ZINC000082170441	562741451	/nfs/dbraw/zinc/74/14/51/562741451.db2.gz	BAAKYBARSNVSLK-SANMLTNESA-N	-1	1	662.637	5.980	1	5		KKBFMM
O=[N+]([O-])c1c(Cl)c(Cl)n(CC(I)=C(I)I)c1Cc1cc(Cl)cc(Cl)c1[O-]	ZINC000095588098	562774557	/nfs/dbraw/zinc/77/45/57/562774557.db2.gz	IBBLKBJMWGVLKS-UHFFFAOYSA-N	-1	1	773.745	7.780	1	5		KKBFMM
COc1ccc(CN(CC[N@@H+](C)CCCCCCCCNC(=O)c2ccc(-c3c4ccc([O-])cc4oc4cc(=O)ccc3-4)c(C(=O)[O-])c2)c2ccccn2)cc1	ZINC000095607105	562782644	/nfs/dbraw/zinc/78/26/44/562782644.db2.gz	RMABJXDRZPHEJF-UHFFFAOYSA-N	-1	1	756.900	8.081	1	5		KKBFMM
CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)N[C@](C)(c2ccc([N+](=O)[O-])cc2)C1=O	ZINC000114059771	562827477	/nfs/dbraw/zinc/82/74/77/562827477.db2.gz	ZOVNFSBFWVNYKG-HSZRJFAPSA-N	-1	1	591.505	5.486	1	5		KKBFMM
O=c1c(Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c(Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc2oc(-c3ccccc3)cc([O-])c1-2	ZINC000150612292	562848559	/nfs/dbraw/zinc/84/85/59/562848559.db2.gz	QOPCJPHSPVTXPK-UHFFFAOYSA-N	-1	1	738.418	8.421	1	5		KKBFMM
O=c1cc2occ(-c3ccc(C(F)(F)F)cc3)c(=O)c2c2occ(-c3ccc(C(F)(F)F)cc3)c([O-])c1-2	ZINC000653916402	562917923	/nfs/dbraw/zinc/91/79/23/562917923.db2.gz	QZWACXVSFFFKSM-UHFFFAOYSA-N	-1	1	518.365	6.977	1	5		KKBFMM