smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1sc(NC(=O)CCCCC(=O)Nc2sc(C)c(C)c2C(=O)[O-])c(C(=O)[O-])c1C	ZINC000002158348	194157721	/nfs/dbraw/zinc/15/77/21/194157721.db2.gz	HDWLRLKSYFECBR-UHFFFAOYSA-N	-2	0	452.554	4.577	50	0		JJAARL
COc1ccc([N-]S(=O)(=O)c2cccs2)cc1[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1	ZINC000009130135	554928996	/nfs/dbraw/zinc/92/89/96/554928996.db2.gz	OXGRHXIYYSYZPU-UHFFFAOYSA-N	-2	0	493.415	4.665	50	0		JJAARL
O=C([O-])c1[nH]c2ccccc2c1C(c1c2ccccc2[nH]c1C(=O)[O-])c1ccc2c(c1)OCO2	ZINC000015016909	555858303	/nfs/dbraw/zinc/85/83/03/555858303.db2.gz	UHVHJHZTQCYWEW-UHFFFAOYSA-N	-2	0	454.438	4.955	50	0		JJAARL
O=C([O-])c1ccc(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2ccccc2C(F)(F)F)cc1	ZINC000015911110	556064933	/nfs/dbraw/zinc/06/49/33/556064933.db2.gz	HOPLMZSIFOAJBS-UHFFFAOYSA-N	-2	0	488.447	4.891	50	0		JJAARL
O=C([O-])c1cc([N-]S(=O)(=O)c2ccc(Br)s2)ccc1N1CCCCCCC1	ZINC000063601008	569615707	/nfs/dbraw/zinc/61/57/07/569615707.db2.gz	QLHSPDDETLLRTM-UHFFFAOYSA-N	-2	0	473.414	4.780	50	0		JJAARL
COc1ccc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)cc1OC	ZINC000100555049	569764482	/nfs/dbraw/zinc/76/44/82/569764482.db2.gz	PHPRPPDWYSYAQY-CLJLJLNGSA-N	-2	0	496.567	4.865	50	0		JJAARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1cccc(O)c1	ZINC000105370203	569852975	/nfs/dbraw/zinc/85/29/75/569852975.db2.gz	XLDDAQFPRLNXRI-ILBGXUMGSA-N	-2	0	452.514	4.763	50	0		JJAARL
CCCCCCn1[n-]c(C)c(C(=O)c2ccc(C(=O)c3c(C)[n-]n(CCCCCC)c3=O)cc2)c1=O	ZINC000108296555	569859489	/nfs/dbraw/zinc/85/94/89/569859489.db2.gz	CQXDGWHZCNNGNX-ZEQRLZLVSA-N	-2	0	494.636	4.881	50	0		JJAARL
C[C@H]1CCc2cc(F)cc3c([O-])c(CCc4c([O-])c5cc(F)cc6c5n(c4=O)[C@@H](C)CC6)c(=O)n1c23	ZINC000253396555	570095992	/nfs/dbraw/zinc/09/59/92/570095992.db2.gz	BEAGMBWXZFJQQC-KBPBESRZSA-N	-2	0	492.522	4.805	50	0		JJAARL
COc1cccc(C(c2c([O-])c3ccccc3oc2=O)c2c([O-])c3ccccc3oc2=O)c1OC	ZINC000009972876	555573001	/nfs/dbraw/zinc/57/30/01/555573001.db2.gz	TWRZXJUDMNMATE-UHFFFAOYSA-N	-2	0	472.449	4.508	50	0		JJAARL
Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)[O-])ccc2Br)cc1	ZINC000035337462	563120028	/nfs/dbraw/zinc/12/00/28/563120028.db2.gz	SKGKEBUDJVJJDK-UHFFFAOYSA-N	-2	0	489.347	4.509	50	0		JJAARL
COc1ccc(Cl)cc1S(=O)(=O)[N-]c1ccc(N2CCCCCCC2)c(C(=O)[O-])c1	ZINC000032962183	569602996	/nfs/dbraw/zinc/60/29/96/569602996.db2.gz	LSBANBJDJOUUAP-UHFFFAOYSA-N	-2	0	452.960	4.618	50	0		JJAARL
Cc1ccccc1C1=CCN(c2ncc([N-]S(=O)(=O)c3ccc(Cl)s3)cc2C(=O)[O-])CC1	ZINC000035397793	569688480	/nfs/dbraw/zinc/68/84/80/569688480.db2.gz	VPISSNJUYCOKBP-UHFFFAOYSA-N	-2	0	490.006	4.898	50	0		JJAARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(O)cc1	ZINC000100027328	569751481	/nfs/dbraw/zinc/75/14/81/569751481.db2.gz	YPKBQTABWAORBX-UHFFFAOYSA-N	-2	0	452.514	4.972	50	0		JJAARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc2c(c1)OCO2	ZINC000100566711	569764866	/nfs/dbraw/zinc/76/48/66/569764866.db2.gz	MABQXQGSMODPLB-UHFFFAOYSA-N	-2	0	480.524	4.995	50	0		JJAARL
COc1ccc(C2C(=O)N(c3cc(C(C)(C)C)on3)C(C(=O)c3ccccc3)=C2O)cc1OC	ZINC000135715310	569864492	/nfs/dbraw/zinc/86/44/92/569864492.db2.gz	DQLOWADCFXHWDU-JOCHJYFZSA-N	-2	0	462.502	4.557	50	0		JJAARL
O=S(=O)([N-]c1ccccc1[N-]S(=O)(=O)c1cc(Cl)ccc1Cl)c1ccc(F)cc1	ZINC000012605610	195051397	/nfs/dbraw/zinc/05/13/97/195051397.db2.gz	LDZMBUFWARYXDS-UHFFFAOYSA-N	-2	0	475.350	4.734	50	0		JJAARL
O=C([O-])c1ccc(Oc2ccc(NC(=O)c3ccc(Br)cc3)cc2)cc1C(=O)[O-]	ZINC000004099640	526381551	/nfs/dbraw/zinc/38/15/51/526381551.db2.gz	VNAGWPDGWQJRJM-UHFFFAOYSA-N	-2	0	456.248	4.890	50	0		JJAARL
O=C([O-])c1ccccc1Sc1cc(C(=O)[O-])c(Sc2ccccc2C(=O)[O-])cc1C(=O)[O-]	ZINC000002144094	554065321	/nfs/dbraw/zinc/06/53/21/554065321.db2.gz	MYAWLCSCVPWKJM-UHFFFAOYSA-N	-4	0	470.480	4.782	50	0		JJAARL
CC(C)=CCC/C(C)=C/CC/C(C)=C/CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-]	ZINC000008218174	554564384	/nfs/dbraw/zinc/56/43/84/554564384.db2.gz	QIOOKVHMPPJVHS-YFVJMOTDSA-N	-4	0	462.309	4.749	50	0	in-vitro	JJAARL
Cc1c(C(=O)[O-])sc2nc3c(-c4ccccc4)cc(C(=O)c4ccccc4[O-])cn3c(=O)c12	ZINC000009114660	554901453	/nfs/dbraw/zinc/90/14/53/554901453.db2.gz	HLTSMCAWQSYENR-UHFFFAOYSA-N	-2	0	456.479	4.519	50	0		JJAARL
COc1ccc(C(=O)[O-])cc1Nc1nc2ccccc2nc1[N-]S(=O)(=O)c1ccc(Cl)cc1	ZINC000020331104	555776273	/nfs/dbraw/zinc/77/62/73/555776273.db2.gz	RCGVLYQGTJNANY-UHFFFAOYSA-N	-2	0	484.921	4.534	50	0		JJAARL
Cc1ccc2nc([N-]S(=O)(=O)c3ccc(Cl)cc3)c(Nc3ccc(C(=O)[O-])cc3)nc2c1	ZINC000027549158	556295819	/nfs/dbraw/zinc/29/58/19/556295819.db2.gz	FYYJMXLDVRNELC-UHFFFAOYSA-N	-2	0	468.922	4.834	50	0		JJAARL
CC(C)c1ccc(S(=O)(=O)Nc2cc(C(=O)[O-])ccc2N2CCN(c3ccccc3F)CC2)cc1	ZINC000032961952	569602578	/nfs/dbraw/zinc/60/25/78/569602578.db2.gz	OAFSHFMQZCEPPI-UHFFFAOYSA-N	-2	0	497.592	4.775	50	0		JJAARL
Cc1ccccc1C1=CCN(c2ncc([N-]S(=O)(=O)c3ccccc3Cl)cc2C(=O)[O-])CC1	ZINC000035397801	569688444	/nfs/dbraw/zinc/68/84/44/569688444.db2.gz	WACMGWKOKNYWHZ-UHFFFAOYSA-N	-2	0	483.977	4.836	50	0		JJAARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1cccc(O)c1	ZINC000100085629	569752650	/nfs/dbraw/zinc/75/26/50/569752650.db2.gz	VELMMPLIHZUTLH-UHFFFAOYSA-N	-2	0	452.514	4.972	50	0		JJAARL
COc1cccc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)c1OC	ZINC000248017208	570072852	/nfs/dbraw/zinc/07/28/52/570072852.db2.gz	HWCFNAAYDFUGQA-GPOLMCQNSA-N	-2	0	496.567	4.865	50	0		JJAARL
CCOc1ccc(Br)cc1S(=O)(=O)[N-]c1cccc2cccc(C(=O)[O-])c21	ZINC000003316381	194278924	/nfs/dbraw/zinc/27/89/24/194278924.db2.gz	XEWLILCTXPVKEO-UHFFFAOYSA-N	-2	0	450.310	4.500	50	0		JJAARL
COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)CC2(CC(=O)[O-])CCCCC2)ccc1Cl	ZINC000008825238	554713514	/nfs/dbraw/zinc/71/35/14/554713514.db2.gz	NPMGDVBSQVTYTG-UHFFFAOYSA-N	-2	0	494.997	4.903	50	0		JJAARL
CC(C)(CC(=O)[O-])CC(=O)Nc1ccc(Cl)c(S(=O)(=O)[N-]c2cccc(Cl)c2)c1	ZINC000013005204	556197224	/nfs/dbraw/zinc/19/72/24/556197224.db2.gz	OCVWUVAMFIIMBB-UHFFFAOYSA-N	-2	0	459.351	4.624	50	0		JJAARL
O=C([O-])c1cc([N-]S(=O)(=O)c2cccs2)ccc1N1CCC(Cc2ccccc2)CC1	ZINC000032962039	569602717	/nfs/dbraw/zinc/60/27/17/569602717.db2.gz	DUQBJFFXBWADOU-UHFFFAOYSA-N	-2	0	456.589	4.706	50	0		JJAARL
O=C([O-])COc1ccc(/C=C2/CN(Cc3ccccc3)Cc3c2nc2ccccc2c3C(=O)[O-])cc1	ZINC000097993116	569748677	/nfs/dbraw/zinc/74/86/77/569748677.db2.gz	QUFSLQCHKSWFPJ-STZFKDTASA-N	-2	0	480.520	4.953	50	0		JJAARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccccc1O	ZINC000100958069	569777854	/nfs/dbraw/zinc/77/78/54/569777854.db2.gz	LIHSAWGPEYQXCL-RUZDIDTESA-N	-2	0	452.514	4.560	50	0		JJAARL
COc1ccc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)cc1	ZINC000245324915	570064130	/nfs/dbraw/zinc/06/41/30/570064130.db2.gz	CITQZOIPEFZMOC-GPOLMCQNSA-N	-2	0	466.541	4.857	50	0		JJAARL
COc1ccc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)cc1OC	ZINC000248042758	570073297	/nfs/dbraw/zinc/07/32/97/570073297.db2.gz	PHPRPPDWYSYAQY-UQWUFBTJSA-N	-2	0	496.567	4.865	50	0		JJAARL
O=S(=O)([N-]c1ccccc1[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)c1cccs1	ZINC000009958172	195037529	/nfs/dbraw/zinc/03/75/29/195037529.db2.gz	ZMRIQJXWKCWBRH-UHFFFAOYSA-N	-2	0	463.389	4.657	50	0		JJAARL
O=C([O-])c1ccc(-c2ccc(/C=C3\C(=O)[N-]C(=S)N(c4cc(Cl)cc(Cl)c4)C3=O)o2)cc1	ZINC000096234382	130001403	/nfs/dbraw/zinc/00/14/03/130001403.db2.gz	SFVXBJYQEALDEJ-LICLKQGHSA-N	-2	0	487.320	4.783	50	0		JJAARL
COc1ccc(N2C(=O)C(=Cc3ccc(-c4cc(C(=O)[O-])ccc4C)o3)C(=O)[N-]C2=S)c(OC)c1	ZINC000002116510	554053335	/nfs/dbraw/zinc/05/33/35/554053335.db2.gz	ANLUMMYYORVGLU-WQRHYEAKSA-N	-2	0	492.509	4.642	50	0		JJAARL
C/C=C/C=C/C(=O)Nc1ccc(-c2ccc(NC(=O)/C=C/C=C/C)c(C(=O)[O-])c2)cc1C(=O)[O-]	ZINC000003143974	554427052	/nfs/dbraw/zinc/42/70/52/554427052.db2.gz	CIRROQQNRLHOQL-MIIZMDLZSA-N	-2	0	460.486	4.892	50	0	biogenic	JJAARL
Cc1ccc([N-]S(=O)(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2Cl)c(C)c1	ZINC000009373491	555135402	/nfs/dbraw/zinc/13/54/02/555135402.db2.gz	YRAQXVQUKOFEMF-UHFFFAOYSA-N	-2	0	456.998	4.620	50	0		JJAARL
COc1ccccc1[N-]S(=O)(=O)c1cccc([N-]S(=O)(=O)c2cc(Cl)ccc2Cl)c1	ZINC000009716629	555449969	/nfs/dbraw/zinc/44/99/69/555449969.db2.gz	QFFUGUYVPAKGMU-UHFFFAOYSA-N	-2	0	487.386	4.604	50	0		JJAARL
CCOc1ccccc1C(c1c([O-])c2ccccc2oc1=O)c1c([O-])c2ccccc2oc1=O	ZINC000011865779	555840855	/nfs/dbraw/zinc/84/08/55/555840855.db2.gz	LKZHWDHPWDIMQP-UHFFFAOYSA-N	-2	0	456.450	4.890	50	0		JJAARL
COc1c(O)cc(C(c2c([O-])c3ccccc3oc2=O)c2c([O-])c3ccccc3oc2=O)cc1Cl	ZINC000096562404	569741235	/nfs/dbraw/zinc/74/12/35/569741235.db2.gz	ZJOTXCSLAGAHSR-UHFFFAOYSA-N	-2	0	492.867	4.858	50	0		JJAARL
COc1cccc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)c1O	ZINC000100589816	569765406	/nfs/dbraw/zinc/76/54/06/569765406.db2.gz	ASBGHHLZRUNYFK-UHFFFAOYSA-N	-2	0	482.540	4.980	50	0		JJAARL
CCOc1ccc(C([O-])=CC(=O)c2c([O-])c(I)c(OCC)cc2OCC)cc1	ZINC000108821086	569859642	/nfs/dbraw/zinc/85/96/42/569859642.db2.gz	WJXXHLTWKMSHKJ-UHFFFAOYSA-N	-2	0	498.313	4.649	50	0		JJAARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccccc1O	ZINC000248010951	570072641	/nfs/dbraw/zinc/07/26/41/570072641.db2.gz	GBZGXSKVSWYPQR-LNWKWYTESA-N	-2	0	452.514	4.554	50	0		JJAARL
COc1ccccc1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[n-]n(-c2ccccc2)c1=O	ZINC000248177559	570075974	/nfs/dbraw/zinc/07/59/74/570075974.db2.gz	BFJPOPCBDWTLNQ-GPOLMCQNSA-N	-2	0	466.541	4.857	50	0		JJAARL
O=S(=O)([N-]c1ccccc1[N-]S(=O)(=O)c1cc(Cl)ccc1Cl)c1cccs1	ZINC000003298477	194271410	/nfs/dbraw/zinc/27/14/10/194271410.db2.gz	FDNLAASHCJKWCN-UHFFFAOYSA-N	-2	0	463.389	4.657	50	0		JJAARL
COc1ccc(C(c2c([O-])c3ccccc3oc2=O)c2c([O-])c3ccccc3oc2=O)c(OC)c1	ZINC000004512497	194391240	/nfs/dbraw/zinc/39/12/40/194391240.db2.gz	HYCWAXCIDJBIPL-UHFFFAOYSA-N	-2	0	472.449	4.508	50	0		JJAARL
CCN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2cc(Cl)ccc2OC)cc1C(=O)[O-]	ZINC000033253322	521376214	/nfs/dbraw/zinc/37/62/14/521376214.db2.gz	SWTZYOKKBRSBIB-UHFFFAOYSA-N	-2	0	474.966	4.874	50	0		JJAARL
O=S(=O)([N-]c1nccs1)c1ccc([N-]S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1	ZINC000016733721	527258402	/nfs/dbraw/zinc/25/84/02/527258402.db2.gz	QSRNDOQRJHBMKX-UHFFFAOYSA-N	-2	0	498.822	4.705	50	0		JJAARL
O=C([O-])c1cccc(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(Br)cc2)c1	ZINC000002250759	554114656	/nfs/dbraw/zinc/11/46/56/554114656.db2.gz	HEVIYBKYXCAUQU-UHFFFAOYSA-N	-2	0	499.346	4.635	50	0		JJAARL
O=C([O-])c1cccc(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2cccc(Cl)c2)c1	ZINC000002400371	554185501	/nfs/dbraw/zinc/18/55/01/554185501.db2.gz	DVASZJRUKAMERG-UHFFFAOYSA-N	-2	0	454.895	4.526	50	0		JJAARL
O=c1oc2ccccc2c([O-])c1C(c1cc(Cl)ccc1O)c1c([O-])c2ccccc2oc1=O	ZINC000016156518	556127216	/nfs/dbraw/zinc/12/72/16/556127216.db2.gz	POMQVVJSFUUEGP-UHFFFAOYSA-N	-2	0	462.841	4.850	50	0		JJAARL
CC(C)(CC(=O)[O-])CC(=O)Nc1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1	ZINC000012942620	556155525	/nfs/dbraw/zinc/15/55/25/556155525.db2.gz	RAEOMNHKYFUWPR-UHFFFAOYSA-N	-2	0	459.351	4.624	50	0		JJAARL
Cc1ccc2nc([N-]S(=O)(=O)c3ccc(Cl)cc3)c(Nc3cccc(C(=O)[O-])c3)nc2c1	ZINC000027549154	556295769	/nfs/dbraw/zinc/29/57/69/556295769.db2.gz	WIDLIAHSDJKUES-UHFFFAOYSA-N	-2	0	468.922	4.834	50	0		JJAARL
Cc1cc(C)c(S(=O)(=O)Nc2cc(C(=O)[O-])ccc2N2CCN(c3ccccc3F)CC2)c(C)c1	ZINC000032961944	569602554	/nfs/dbraw/zinc/60/25/54/569602554.db2.gz	KMHMXOMHKYMFOY-UHFFFAOYSA-N	-2	0	497.592	4.577	50	0		JJAARL
C[C@@H]1CCc2cc(F)cc3c([O-])c(Cc4c([O-])c5cc(F)cc6c5n(c4=O)[C@@H](C)CC6)c(=O)n1c23	ZINC000100663187	569766232	/nfs/dbraw/zinc/76/62/32/569766232.db2.gz	GTKRFPJKUIWEMM-BETUJISGSA-N	-2	0	478.495	4.611	50	0		JJAARL
COc1ccc(C2C(=O)N(c3cc(C(C)(C)C)on3)C(C(=O)c3ccccc3)=C2O)cc1OC	ZINC000135715352	569864478	/nfs/dbraw/zinc/86/44/78/569864478.db2.gz	DQLOWADCFXHWDU-QFIPXVFZSA-N	-2	0	462.502	4.557	50	0		JJAARL
CN(C(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1)c1ccccc1C(=O)[O-]	ZINC000003236523	194247204	/nfs/dbraw/zinc/24/72/04/194247204.db2.gz	JWBUTXCEPFTHQT-UHFFFAOYSA-N	-2	0	479.341	4.769	50	0		JJAARL
CCOc1cc(C(c2c([O-])c3ccccc3oc2=O)c2c([O-])c3ccccc3oc2=O)ccc1O	ZINC000009779143	194957514	/nfs/dbraw/zinc/95/75/14/194957514.db2.gz	DGLURGGLYYGFNA-UHFFFAOYSA-N	-2	0	472.449	4.595	50	0	biogenic	JJAARL
CCN(Cc1ccccc1)c1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1cc(Cl)ccc1OC	ZINC000033253825	521375042	/nfs/dbraw/zinc/37/50/42/521375042.db2.gz	WRGJMSWGPMFVTB-UHFFFAOYSA-N	-2	0	474.966	4.874	50	0		JJAARL
O=C([O-])c1cc([N-]S(=O)(=O)c2cc(F)ccc2F)ccc1N1CCC(Cc2ccccc2)CC1	ZINC000033253347	526352443	/nfs/dbraw/zinc/35/24/43/526352443.db2.gz	APLMIFHNNIILMQ-UHFFFAOYSA-N	-2	0	486.540	4.923	50	0		JJAARL
O=C([O-])c1cc([N-]S(=O)(=O)c2ccccc2Cl)cnc1N1CCC(Cc2ccccc2)CC1	ZINC000021883348	526353818	/nfs/dbraw/zinc/35/38/18/526353818.db2.gz	MDZVRRWGHGUDQI-UHFFFAOYSA-N	-2	0	485.993	4.693	50	0		JJAARL
Cc1sc(NC(=O)CC(C)(C)CC(=O)Nc2sc(C)c(C)c2C(=O)[O-])c(C(=O)[O-])c1C	ZINC000002158393	554073402	/nfs/dbraw/zinc/07/34/02/554073402.db2.gz	CENZOGSZCWOYGK-UHFFFAOYSA-N	-2	0	466.581	4.823	50	0		JJAARL
Cc1cc(C)cc(S(=O)(=O)[N-]c2cc(C(=O)[O-])cnc2N2CCC(Cc3ccccc3)CC2)c1	ZINC000064843585	569638065	/nfs/dbraw/zinc/63/80/65/569638065.db2.gz	LQLPRMDFOJYKKQ-UHFFFAOYSA-N	-2	0	479.602	4.657	50	0		JJAARL
CN(C)c1ccc(C(c2c([O-])c3ccccc3oc2=O)c2c([O-])c3ccccc3oc2=O)cc1	ZINC000100520209	569763512	/nfs/dbraw/zinc/76/35/12/569763512.db2.gz	HNMKRXCKXKYTJO-UHFFFAOYSA-N	-2	0	455.466	4.557	50	0	biogenic	JJAARL
COc1cc(/C=C\C(=O)[O-])cc(S(=O)(=O)[N-]c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1OC	ZINC000033371465	521980242	/nfs/dbraw/zinc/98/02/42/521980242.db2.gz	KFNLRYAEAUKOSJ-ARJAWSKDSA-N	-2	0	499.385	4.640	50	0		JJAARL
COc1ccc(Cl)cc1S(=O)(=O)[N-]c1ccc(N(CC(C)C)CC(C)C)c(C(=O)[O-])c1	ZINC000033253584	524253173	/nfs/dbraw/zinc/25/31/73/524253173.db2.gz	SUZPDPCHLLEYDN-UHFFFAOYSA-N	-2	0	469.003	4.966	50	0		JJAARL
O=S(=O)([N-]c1ccccc1[N-]S(=O)(=O)c1c(Cl)cccc1Cl)c1ccc(F)cc1	ZINC000012525995	527254641	/nfs/dbraw/zinc/25/46/41/527254641.db2.gz	YKORQDOHWVNCCI-UHFFFAOYSA-N	-2	0	475.350	4.734	50	0		JJAARL
COc1cc(/C=C/C(=O)[O-])cc(S(=O)(=O)[N-]c2ccccc2Sc2ccccc2)c1OC	ZINC000002624783	554248750	/nfs/dbraw/zinc/24/87/50/554248750.db2.gz	UUCMWFPKLLHRBF-OUKQBFOZSA-N	-2	0	471.556	4.754	50	0		JJAARL
COc1ccccc1[N-]S(=O)(=O)c1cccc([N-]S(=O)(=O)c2cccc(Cl)c2Cl)c1	ZINC000009715300	555447231	/nfs/dbraw/zinc/44/72/31/555447231.db2.gz	SAANPNGXSGYWDK-UHFFFAOYSA-N	-2	0	487.386	4.604	50	0		JJAARL
COc1ccc(OC)c(C(c2c([O-])c3ccccc3oc2=O)c2c([O-])c3ccccc3oc2=O)c1	ZINC000010130725	555634893	/nfs/dbraw/zinc/63/48/93/555634893.db2.gz	VVDLKTZWAKVEBC-UHFFFAOYSA-N	-2	0	472.449	4.508	50	0	biogenic	JJAARL
O=C([O-])c1cc([N-]S(=O)(=O)c2cccc(F)c2)cnc1N(Cc1ccccc1)Cc1ccccc1	ZINC000035397371	569688060	/nfs/dbraw/zinc/68/80/60/569688060.db2.gz	RUOPMUJTPZPTQE-UHFFFAOYSA-N	-2	0	491.544	4.927	50	0		JJAARL
CCCCN(Cc1ccccc1)c1ncc([N-]S(=O)(=O)c2cccc(F)c2)cc1C(=O)[O-]	ZINC000035397574	569688335	/nfs/dbraw/zinc/68/83/35/569688335.db2.gz	FZPDZTUNUQKURC-UHFFFAOYSA-N	-2	0	457.527	4.526	50	0		JJAARL
COc1ccc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)cc1OC	ZINC000100555044	569764435	/nfs/dbraw/zinc/76/44/35/569764435.db2.gz	PHPRPPDWYSYAQY-UIOOFZCWSA-N	-2	0	496.567	4.865	50	0		JJAARL
COc1cccc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)c1OC	ZINC000103111393	569832865	/nfs/dbraw/zinc/83/28/65/569832865.db2.gz	HWCFNAAYDFUGQA-DQEYMECFSA-N	-2	0	496.567	4.865	50	0		JJAARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(O)cc1O	ZINC000113864454	569862236	/nfs/dbraw/zinc/86/22/36/569862236.db2.gz	XGYZZCSOHCZRMD-UHFFFAOYSA-N	-2	0	468.513	4.677	50	0		JJAARL
CCOc1ccc(C(c2c([O-])c3ccccc3oc2=O)c2c([O-])c3ccccc3oc2=O)cc1	ZINC000006010209	194410328	/nfs/dbraw/zinc/41/03/28/194410328.db2.gz	VZOCTAWZKUZTMQ-UHFFFAOYSA-N	-2	0	456.450	4.890	50	0	biogenic	JJAARL
O=C([O-])c1cc([N-]S(=O)(=O)c2cccs2)cnc1N(Cc1ccccc1)Cc1ccccc1	ZINC000021533846	195310611	/nfs/dbraw/zinc/31/06/11/195310611.db2.gz	XMONQAJDAUGIPS-UHFFFAOYSA-N	-2	0	479.583	4.849	50	0		JJAARL
O=C([O-])c1cccc(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(Cl)cc2)c1	ZINC000000874645	553811622	/nfs/dbraw/zinc/81/16/22/553811622.db2.gz	CMLRWBQQLDKLRQ-UHFFFAOYSA-N	-2	0	454.895	4.526	50	0		JJAARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(F)cc1	ZINC000018069095	556283516	/nfs/dbraw/zinc/28/35/16/556283516.db2.gz	WHZVFMLRUYEONU-UHFFFAOYSA-N	-2	0	454.505	4.581	50	0		JJAARL
Cc1ccc(Cl)cc1N1CCN(c2ccc([N-]S(=O)(=O)c3cccs3)cc2C(=O)[O-])CC1	ZINC000032961642	556578515	/nfs/dbraw/zinc/57/85/15/556578515.db2.gz	KYMCBHHAIFHIDK-UHFFFAOYSA-N	-2	0	492.022	4.536	50	0		JJAARL
CCCCN(CC)c1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(Br)s1	ZINC000032971188	569603724	/nfs/dbraw/zinc/60/37/24/569603724.db2.gz	WNPBXEFJALHPMW-UHFFFAOYSA-N	-2	0	461.403	4.636	50	0		JJAARL
CCCCN(Cc1ccccc1)c1ncc([N-]S(=O)(=O)c2cc(F)ccc2F)cc1C(=O)[O-]	ZINC000035397576	569688225	/nfs/dbraw/zinc/68/82/25/569688225.db2.gz	NEYINVYMTXJVSE-UHFFFAOYSA-N	-2	0	475.517	4.666	50	0		JJAARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc2c(c1)OCO2	ZINC000100081921	569752673	/nfs/dbraw/zinc/75/26/73/569752673.db2.gz	NUCQLNBXDZQCDU-DQEYMECFSA-N	-2	0	480.524	4.577	50	0		JJAARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1cccc(O)c1	ZINC000105370193	569852970	/nfs/dbraw/zinc/85/29/70/569852970.db2.gz	XLDDAQFPRLNXRI-UKILVPOCSA-N	-2	0	452.514	4.763	50	0		JJAARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(O)cc1	ZINC000245239088	570057591	/nfs/dbraw/zinc/05/75/91/570057591.db2.gz	FEDLSHBWLAKPSA-LNWKWYTESA-N	-2	0	452.514	4.554	50	0		JJAARL
C[C@@H]1CCc2cc(F)cc3c([O-])c(CCc4c([O-])c5cc(F)cc6c5n(c4=O)[C@@H](C)CC6)c(=O)n1c23	ZINC000253396568	570096121	/nfs/dbraw/zinc/09/61/21/570096121.db2.gz	BEAGMBWXZFJQQC-OKILXGFUSA-N	-2	0	492.522	4.805	50	0		JJAARL
Cc1cc(C)c(C)c(S(=O)(=O)[N-]c2ccccc2[N-]S(=O)(=O)c2cccs2)c1C	ZINC000003270059	194257914	/nfs/dbraw/zinc/25/79/14/194257914.db2.gz	LEUNEBVIZLSEDO-UHFFFAOYSA-N	-2	0	450.607	4.583	50	0		JJAARL
CC(C)(C)C(=O)Nc1ccc(Cc2ccc(NC(=O)C(C)(C)C)c(C(=O)[O-])c2)cc1C(=O)[O-]	ZINC000009720822	518590291	/nfs/dbraw/zinc/59/02/91/518590291.db2.gz	XICRBFFPSVXZCT-UHFFFAOYSA-N	-2	0	454.523	4.643	50	0		JJAARL
COc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4cc(C(=O)[O-])ccc4C)c3C)C(=O)[N-]C2=S)cc1	ZINC000000661026	553739529	/nfs/dbraw/zinc/73/95/29/553739529.db2.gz	BXCNKCATQZAMPJ-MTJSOVHGSA-N	-2	0	489.553	4.781	50	0		JJAARL
Cc1[n-]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c(=O)c1CCCOc1ccccc1	ZINC000003056921	554425138	/nfs/dbraw/zinc/42/51/38/554425138.db2.gz	FQCXYZCMSXOPCX-UHFFFAOYSA-N	-2	0	480.542	4.937	50	0		JJAARL
Cc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2Nc2cccc(/C=C/C(=O)[O-])c2)cc1	ZINC000020060085	555623286	/nfs/dbraw/zinc/62/32/86/555623286.db2.gz	GEHGBJVCVGLZQW-SDNWHVSQSA-N	-2	0	460.515	4.580	50	0	biogenic,in-vitro	JJAARL
Cn1c(=O)c(C(c2ccc(Cl)cc2)c2c([O-])c3ccccc3n(C)c2=O)c([O-])c2ccccc21	ZINC000018197334	556304046	/nfs/dbraw/zinc/30/40/46/556304046.db2.gz	CBLBXNUBHLQNPY-UHFFFAOYSA-N	-2	0	472.928	4.635	50	0		JJAARL
O=C([O-])c1ccc(C(c2ccc(C(=O)[O-])cc2)(c2ccc(C(=O)[O-])cc2)c2ccc(C(=O)[O-])cc2)cc1	ZINC000034573580	569640266	/nfs/dbraw/zinc/64/02/66/569640266.db2.gz	VSFXBCHNPQPWBX-UHFFFAOYSA-N	-4	0	496.471	4.862	50	0		JJAARL
COc1cc2c(cc1[N-]S(=O)(=O)c1ccc(Br)c(C(=O)[O-])c1)oc1ccccc12	ZINC000034806186	569661187	/nfs/dbraw/zinc/66/11/87/569661187.db2.gz	JBCNJWFYKVHYPX-UHFFFAOYSA-N	-2	0	476.304	4.856	50	0		JJAARL
CC(C)(C)c1[n-]n(-c2ccccc2)c(=O)c1[C@@H](CC(=O)c1ccc(Br)cc1)C(=O)[O-]	ZINC000100942074	569777068	/nfs/dbraw/zinc/77/70/68/569777068.db2.gz	HSTLTVPTRHBTCU-MJGOQNOKSA-N	-2	0	471.351	4.788	50	0		JJAARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(=C1C(C)=NN(c2ccccc2)C1=O)c1ccccc1C(=O)[O-]	ZINC000106484513	569854199	/nfs/dbraw/zinc/85/41/99/569854199.db2.gz	PWJHXCHKJWYPBJ-YSBOMUIGSA-N	-2	0	478.508	4.600	50	0		JJAARL
C[C@H](CCC(=O)[O-])[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)CCC(=O)[O-])CC[C@]4(C)[C@@H]3C[C@@H](O)[C@@]21C	ZINC000257346971	570152056	/nfs/dbraw/zinc/15/20/56/570152056.db2.gz	JVPOBDYNYZIHLF-VEILXNFGSA-N	-2	0	492.653	4.894	50	0		JJAARL
Cc1cc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)cc2)no1	ZINC000001027638	194005172	/nfs/dbraw/zinc/00/51/72/194005172.db2.gz	KWQMZHAIBCXEGR-UHFFFAOYSA-N	-2	0	496.781	4.545	50	0		JJAARL
O=C([O-])c1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3)c(Cl)cc2Cl)cc1	ZINC000001079165	194019725	/nfs/dbraw/zinc/01/97/25/194019725.db2.gz	ZRQJVMRJBGWMRM-UHFFFAOYSA-N	-2	0	465.314	4.745	50	0		JJAARL
O=S(=O)(c1cc(Cl)cc(Br)c1[O-])c1cc(Cl)cc(Br)c1[O-]	ZINC000003154484	194232488	/nfs/dbraw/zinc/23/24/88/194232488.db2.gz	BOOHVTATXDCPNX-UHFFFAOYSA-N	-2	0	476.957	4.762	50	0		JJAARL
O=C([O-])[C@@H](CC(=O)Nc1ccc([N-]S(=O)(=O)c2c(Cl)cccc2Cl)cc1)c1ccccc1	ZINC000012630804	195062799	/nfs/dbraw/zinc/06/27/99/195062799.db2.gz	CEFHAKHRASTFAS-KRWDZBQOSA-N	-2	0	493.368	4.991	50	0		JJAARL
O=S(=O)([N-]c1ccccc1[N-]S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1	ZINC000000752146	553777141	/nfs/dbraw/zinc/77/71/41/553777141.db2.gz	VEHHIEDGXRUKCP-UHFFFAOYSA-N	-2	0	457.360	4.595	50	0		JJAARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(=C1C(C)=NN(c2ccccc2)C1=O)c1ccccc1C(=O)[O-]	ZINC000000853692	553799076	/nfs/dbraw/zinc/79/90/76/553799076.db2.gz	PWJHXCHKJWYPBJ-BJAIWJEPSA-N	-2	0	478.508	4.600	50	0		JJAARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(=C1C(C)=NN(c2ccccc2)C1=O)c1ccccc1C(=O)[O-]	ZINC000000853690	553799155	/nfs/dbraw/zinc/79/91/55/553799155.db2.gz	PWJHXCHKJWYPBJ-QTSZRPRMSA-N	-2	0	478.508	4.600	50	0		JJAARL
Cc1ccc(Cl)cc1N1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2cccs2)CC1	ZINC000032961874	556579350	/nfs/dbraw/zinc/57/93/50/556579350.db2.gz	XIRXEQZFBDLIBW-UHFFFAOYSA-N	-2	0	492.022	4.536	50	0		JJAARL
CN(Cc1ccccc1)c1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(Br)s1	ZINC000032971116	569603570	/nfs/dbraw/zinc/60/35/70/569603570.db2.gz	LURQTCPMEBYPAW-UHFFFAOYSA-N	-2	0	481.393	4.646	50	0		JJAARL
O=C([O-])c1cc([N-]S(=O)(=O)c2ccc(Cl)s2)cnc1N1CCC(Cc2ccccc2)CC1	ZINC000035397245	569687943	/nfs/dbraw/zinc/68/79/43/569687943.db2.gz	BLTFNPLTUVLXQE-UHFFFAOYSA-N	-2	0	492.022	4.755	50	0		JJAARL
CCCCCCn1[n-]c(C)c(C(=O)c2ccc(C(=O)c3c(C)[n-]n(CCCCCC)c3=O)cc2)c1=O	ZINC000108296561	569859493	/nfs/dbraw/zinc/85/94/93/569859493.db2.gz	CQXDGWHZCNNGNX-DNQXCXABSA-N	-2	0	494.636	4.881	50	0		JJAARL
CCCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4C(=O)[O-])[C@H]3C2=O)cc1	ZINC000245311386	570063607	/nfs/dbraw/zinc/06/36/07/570063607.db2.gz	OPXAHFXFFJHGIH-UBFVSLLYSA-N	-2	0	486.524	4.615	50	0		JJAARL
O=C([O-])[C@H](CC(=O)Nc1ccc([N-]S(=O)(=O)c2c(Cl)cccc2Cl)cc1)c1ccccc1	ZINC000012630809	195063011	/nfs/dbraw/zinc/06/30/11/195063011.db2.gz	CEFHAKHRASTFAS-QGZVFWFLSA-N	-2	0	493.368	4.991	50	0		JJAARL
CC(C)(C)c1[n-]n(-c2ccccc2)c(=O)c1[C@@H](CC(=O)c1ccc(Br)cc1)C(=O)[O-]	ZINC000033678648	518601353	/nfs/dbraw/zinc/60/13/53/518601353.db2.gz	HSTLTVPTRHBTCU-IEBWSBKVSA-N	-2	0	471.351	4.788	50	0		JJAARL
O=C([O-])c1ccc(N2CCC(Cc3ccccc3)CC2)c([N-]S(=O)(=O)c2cc(F)ccc2F)c1	ZINC000033253838	526374158	/nfs/dbraw/zinc/37/41/58/526374158.db2.gz	BGCSSPRCEBOZAV-UHFFFAOYSA-N	-2	0	486.540	4.923	50	0		JJAARL
COc1cc(C(c2c([O-])c3ccccc3oc2=O)c2c([O-])c3ccccc3oc2=O)cc(Cl)c1O	ZINC000013814289	555629025	/nfs/dbraw/zinc/62/90/25/555629025.db2.gz	KIEFPNIKBHLHOR-UHFFFAOYSA-N	-2	0	492.867	4.858	50	0		JJAARL
CCCN(CCC)c1ccc([N-]S(=O)(=O)c2ccc(Br)s2)cc1C(=O)[O-]	ZINC000032962090	569602887	/nfs/dbraw/zinc/60/28/87/569602887.db2.gz	KDNZIAKQOWXZBJ-UHFFFAOYSA-N	-2	0	461.403	4.636	50	0		JJAARL
CCCN(CCC)c1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(Br)s1	ZINC000032971119	569603636	/nfs/dbraw/zinc/60/36/36/569603636.db2.gz	JPFAGYPTJUABHG-UHFFFAOYSA-N	-2	0	461.403	4.636	50	0		JJAARL
CCCCN(CC)c1ccc([N-]S(=O)(=O)c2ccc(Br)s2)cc1C(=O)[O-]	ZINC000032962127	569602915	/nfs/dbraw/zinc/60/29/15/569602915.db2.gz	DOVYZPOUBIASMV-UHFFFAOYSA-N	-2	0	461.403	4.636	50	0		JJAARL
Cc1ccc(C(=O)[O-])cc1-c1ccc(/C=C2\C(=O)[N-]N(c3ccc(Cl)c(Cl)c3)C2=O)o1	ZINC000095471143	569723467	/nfs/dbraw/zinc/72/34/67/569723467.db2.gz	DOOWRNVPEIRISE-MHWRWJLKSA-N	-2	0	457.269	4.721	50	0		JJAARL
CCOc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)ccc1O	ZINC000136785238	569864739	/nfs/dbraw/zinc/86/47/39/569864739.db2.gz	BNKQBHYZEXZORQ-UHFFFAOYSA-N	-2	0	496.567	4.546	50	0		JJAARL
C[C@@H]1CCc2cc(F)cc3c([O-])c(CCc4c([O-])c5cc(F)cc6c5n(c4=O)[C@H](C)CC6)c(=O)n1c23	ZINC000253396575	570096128	/nfs/dbraw/zinc/09/61/28/570096128.db2.gz	BEAGMBWXZFJQQC-ZIAGYGMSSA-N	-2	0	492.522	4.805	50	0		JJAARL
O=c1oc2ccccc2c([O-])c1C(c1ccc2c(c1)CCC2)c1c(=O)oc2ccccc2c1[O-]	ZINC000005159312	194403465	/nfs/dbraw/zinc/40/34/65/194403465.db2.gz	RYNXQDUEHLDCAA-UHFFFAOYSA-N	-2	0	452.462	4.980	50	0		JJAARL
C[C@@H]1CCc2cc(F)cc3c([O-])c(Cc4c([O-])c5cc(F)cc6c5n(c4=O)[C@H](C)CC6)c(=O)n1c23	ZINC000006298960	194424186	/nfs/dbraw/zinc/42/41/86/194424186.db2.gz	GTKRFPJKUIWEMM-CHWSQXEVSA-N	-2	0	478.495	4.611	50	0		JJAARL
CCN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2ccc(Cl)s2)cc1C(=O)[O-]	ZINC000058013921	195362523	/nfs/dbraw/zinc/36/25/23/195362523.db2.gz	OBKGOGLMKWRBTM-UHFFFAOYSA-N	-2	0	450.969	4.927	50	0		JJAARL
COc1ccc(C(c2c([O-])c3ccccc3oc2=O)c2c([O-])c3ccccc3oc2=O)cc1OC	ZINC000005225136	554487689	/nfs/dbraw/zinc/48/76/89/554487689.db2.gz	YHDCFNNSXDDVFN-UHFFFAOYSA-N	-2	0	472.449	4.508	50	0		JJAARL
O=C([O-])c1ccccc1C(=O)Nc1cccc2c(NC(=O)c3ccccc3C(=O)[O-])cccc12	ZINC000008925904	554822014	/nfs/dbraw/zinc/82/20/14/554822014.db2.gz	KDNPTSUPNJJTTF-UHFFFAOYSA-N	-2	0	454.438	4.741	50	0		JJAARL
C[C@H](CCC(=O)[O-])[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)CCC(=O)[O-])CC[C@]4(C)[C@@H]3C[C@@H](O)[C@]21C	ZINC000257346970	570152075	/nfs/dbraw/zinc/15/20/75/570152075.db2.gz	JVPOBDYNYZIHLF-UUEKUPKMSA-N	-2	0	492.653	4.894	50	0		JJAARL
C[C@H](CCC(=O)[O-])[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)CCC(=O)[O-])CC[C@]4(C)[C@@H]3C[C@H](O)[C@]21C	ZINC000257346972	570152077	/nfs/dbraw/zinc/15/20/77/570152077.db2.gz	JVPOBDYNYZIHLF-ZIFWXKRVSA-N	-2	0	492.653	4.894	50	0		JJAARL
C[C@H](CCC(=O)[O-])[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)CCC(=O)[O-])CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]21C	ZINC000257346969	570152090	/nfs/dbraw/zinc/15/20/90/570152090.db2.gz	JVPOBDYNYZIHLF-OFRUSSTMSA-N	-2	0	492.653	4.894	50	0		JJAARL
CC(C)(C)c1[n-]n(-c2ccccc2)c(=O)c1[C@H](CC(=O)c1ccc(Br)cc1)C(=O)[O-]	ZINC000033678649	518601274	/nfs/dbraw/zinc/60/12/74/518601274.db2.gz	HSTLTVPTRHBTCU-PKOBYXMFSA-N	-2	0	471.351	4.788	50	0		JJAARL
O=C([O-])CC12C[C@H]3C[C@@H](C1)CC(n1ncc(Nc4ccc(Cl)c(C(=O)[O-])c4)c(Cl)c1=O)(C3)C2	ZINC000016385561	527570238	/nfs/dbraw/zinc/57/02/38/527570238.db2.gz	WDRPEDQPKYVPGH-IVBXAVHNSA-N	-2	0	492.359	4.762	50	0		JJAARL
O=C([O-])c1ccc(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(Br)cc2)cc1	ZINC000002217711	554098854	/nfs/dbraw/zinc/09/88/54/554098854.db2.gz	YXNMKLBKSSVUBF-UHFFFAOYSA-N	-2	0	499.346	4.635	50	0		JJAARL
Cc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2Nc2cc(Cl)ccc2C(=O)[O-])cc1	ZINC000002359728	554165378	/nfs/dbraw/zinc/16/53/78/554165378.db2.gz	BLSBXWMLCIARSK-UHFFFAOYSA-N	-2	0	468.922	4.834	50	0		JJAARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(=C1C(C)=NN(c2ccccc2)C1=O)c1ccccc1C(=O)[O-]	ZINC000006461770	554542636	/nfs/dbraw/zinc/54/26/36/554542636.db2.gz	PWJHXCHKJWYPBJ-KGEYNJJLSA-N	-2	0	478.508	4.600	50	0		JJAARL
COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3cc(Cl)c([O-])c(Cl)c3)ccc2OC)cc1	ZINC000009468849	555249754	/nfs/dbraw/zinc/24/97/54/555249754.db2.gz	AMJDAMNBHFMGDV-UHFFFAOYSA-N	-2	0	497.356	4.769	50	0		JJAARL
O=C([O-])c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2C(=O)Nc2ccc(Cl)cc2)c1	ZINC000015905770	556062774	/nfs/dbraw/zinc/06/27/74/556062774.db2.gz	DYDMYLAVYPADCR-UHFFFAOYSA-N	-2	0	465.314	4.745	50	0		JJAARL
CN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2ccc(Br)s2)cc1C(=O)[O-]	ZINC000063601000	569615705	/nfs/dbraw/zinc/61/57/05/569615705.db2.gz	KIGJOJTZDVKYJT-UHFFFAOYSA-N	-2	0	481.393	4.646	50	0		JJAARL
CCN(Cc1ccccc1)c1ncc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1	ZINC000064843572	569638103	/nfs/dbraw/zinc/63/81/03/569638103.db2.gz	HEOUFGCVJCDDHC-UHFFFAOYSA-N	-2	0	480.373	4.914	50	0		JJAARL
Cc1cc(C)c(S(=O)(=O)[N-]c2cc(C(=O)[O-])cnc2N2CCC(Cc3ccccc3)CC2)cc1C	ZINC000064843575	569638194	/nfs/dbraw/zinc/63/81/94/569638194.db2.gz	WQXPOCDERGFSAE-UHFFFAOYSA-N	-2	0	493.629	4.965	50	0		JJAARL
CCOC(=O)c1c(C)n(Cc2ccccc2)c(C(=O)[O-])c1-c1cc(C(=O)[O-])ccc1Br	ZINC000096592369	569742070	/nfs/dbraw/zinc/74/20/70/569742070.db2.gz	NHZFEYDYESGGNF-UHFFFAOYSA-N	-2	0	486.318	4.847	50	0		JJAARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccccc1O	ZINC000100958072	569777908	/nfs/dbraw/zinc/77/79/08/569777908.db2.gz	LIHSAWGPEYQXCL-VWLOTQADSA-N	-2	0	452.514	4.560	50	0		JJAARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1cccc(O)c1	ZINC000105370199	569852978	/nfs/dbraw/zinc/85/29/78/569852978.db2.gz	XLDDAQFPRLNXRI-NOZRDPDXSA-N	-2	0	452.514	4.763	50	0		JJAARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc2c(c1)OCO2	ZINC000248037470	570073012	/nfs/dbraw/zinc/07/30/12/570073012.db2.gz	NUCQLNBXDZQCDU-GPOLMCQNSA-N	-2	0	480.524	4.577	50	0		JJAARL
CCOc1ccc(C(c2c([O-])c3ccccc3oc2=O)c2c([O-])c3ccccc3oc2=O)cc1OC	ZINC000008740143	520928893	/nfs/dbraw/zinc/92/88/93/520928893.db2.gz	CZMBPTGNIBTROQ-UHFFFAOYSA-N	-2	0	486.476	4.898	50	0	biogenic	JJAARL
COc1cccc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)c1OC	ZINC000018121804	556290848	/nfs/dbraw/zinc/29/08/48/556290848.db2.gz	HWCFNAAYDFUGQA-JWQCQUIFSA-N	-2	0	496.567	4.865	50	0		JJAARL
Cn1c(=O)c(C(c2ccccc2Cl)c2c([O-])c3ccccc3n(C)c2=O)c([O-])c2ccccc21	ZINC000018199518	556306797	/nfs/dbraw/zinc/30/67/97/556306797.db2.gz	YJJHVQKGWALAGD-UHFFFAOYSA-N	-2	0	472.928	4.635	50	0		JJAARL
COc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)ccc1O	ZINC000100065332	569752234	/nfs/dbraw/zinc/75/22/34/569752234.db2.gz	LUYSNAQWVVXNAL-UHFFFAOYSA-N	-2	0	482.540	4.980	50	0		JJAARL
CC(C)(C)c1[n-]n(-c2ccccc2)c(=O)c1[C@H](CC(=O)c1ccc(Br)cc1)C(=O)[O-]	ZINC000100942077	569777040	/nfs/dbraw/zinc/77/70/40/569777040.db2.gz	HSTLTVPTRHBTCU-HKUYNNGSSA-N	-2	0	471.351	4.788	50	0		JJAARL
O=C([O-])c1ccc(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(Cl)cc2)cc1	ZINC000003104104	194226152	/nfs/dbraw/zinc/22/61/52/194226152.db2.gz	YBOUYLUMQAUZIL-UHFFFAOYSA-N	-2	0	454.895	4.526	50	0		JJAARL
O=C([O-])CSc1cc(C(=O)c2ccccc2[O-])cn2c(=O)c3c(-c4ccccc4)csc3nc12	ZINC000003426103	194320134	/nfs/dbraw/zinc/32/01/34/194320134.db2.gz	DBGGLZDZRKKRJE-UHFFFAOYSA-N	-2	0	488.546	4.690	50	0		JJAARL
Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])cnc2N2CCC(Cc3ccccc3)CC2)cc1C	ZINC000035479654	525595455	/nfs/dbraw/zinc/59/54/55/525595455.db2.gz	JBMUWXPRFMQBBR-UHFFFAOYSA-N	-2	0	479.602	4.657	50	0		JJAARL
CC(C)(CC(=O)Nc1sc2c(c1C(=O)[O-])CCC2)CC(=O)Nc1sc2c(c1C(=O)[O-])CCC2	ZINC000002158391	554073360	/nfs/dbraw/zinc/07/33/60/554073360.db2.gz	RUPLTNGQLSTCDA-UHFFFAOYSA-N	-2	0	490.603	4.567	50	0		JJAARL
COc1cc(OC)cc(C(c2c([O-])c3ccccc3oc2=O)c2c([O-])c3ccccc3oc2=O)c1	ZINC000011865781	555840872	/nfs/dbraw/zinc/84/08/72/555840872.db2.gz	MOFXGNZKQHWXEE-UHFFFAOYSA-N	-2	0	472.449	4.508	50	0		JJAARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc2c(c1)OCO2	ZINC000100081927	569752640	/nfs/dbraw/zinc/75/26/40/569752640.db2.gz	NUCQLNBXDZQCDU-JWQCQUIFSA-N	-2	0	480.524	4.577	50	0		JJAARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1cccc(O)c1	ZINC000105370189	569852942	/nfs/dbraw/zinc/85/29/42/569852942.db2.gz	XLDDAQFPRLNXRI-ZCYQVOJMSA-N	-2	0	452.514	4.763	50	0		JJAARL