smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCn1c2ccccc2s/c1=N\C(=O)c1ccccc1O	ZINC000018145185	368740063	/nfs/dbraw/zinc/74/00/63/368740063.db2.gz	VLQWLSJANMNBNH-MSUUIHNZSA-N	0	2	298.367	3.169	40	0		CGABLN
Cc1c[nH]c([C@H]2CCCN(C(=O)C=Cc3ccccc3)C2)n1	ZINC000257326080	190034046	/nfs/dbraw/zinc/03/40/46/190034046.db2.gz	WVSLXXHBFWHHDY-SCOAYWHSSA-N	0	2	295.386	3.138	40	0		CGABLN
Nc1ccc([NH2+]CCC2=CCCCC2)c(C(=O)[O-])c1	ZINC000225323374	376303203	/nfs/dbraw/zinc/30/32/03/376303203.db2.gz	JBQDOVAJGRIQCE-UHFFFAOYSA-N	0	2	260.337	3.269	40	0		CGABLN
[NH3+]c1ccc(NCCC2=CCCCC2)c(C(=O)[O-])c1	ZINC000225323374	376303207	/nfs/dbraw/zinc/30/32/07/376303207.db2.gz	JBQDOVAJGRIQCE-UHFFFAOYSA-N	0	2	260.337	3.269	40	0		CGABLN
OCCSC(=S)Nc1ccc(Cl)c(Cl)c1	ZINC000006500199	170207766	/nfs/dbraw/zinc/20/77/66/170207766.db2.gz	ROMAARXNRNNPSD-UHFFFAOYSA-N	0	2	282.217	3.416	40	0		CGABLN
CC(=O)[C@H](CC(=O)c1ccccc1)C(=O)c1ccccc1	ZINC000036020407	369007183	/nfs/dbraw/zinc/00/71/83/369007183.db2.gz	ZBNHMYDPJOWABG-INIZCTEOSA-N	0	2	280.323	3.348	40	0		CGABLN
CC(=O)C(CC(=O)c1ccccc1)=C(O)c1ccccc1	ZINC000036020407	369007185	/nfs/dbraw/zinc/00/71/85/369007185.db2.gz	ZBNHMYDPJOWABG-INIZCTEOSA-N	0	2	280.323	3.348	40	0		CGABLN
O=c1nc(CNc2ccc3c(c2)CCC3)[nH]c2ccsc21	ZINC000009548941	170381282	/nfs/dbraw/zinc/38/12/82/170381282.db2.gz	NEPOFYUUEJUXQG-UHFFFAOYSA-N	0	2	297.383	3.085	40	0		CGABLN
Cc1c[nH]c([C@@H]2CCCN(C(=O)C=Cc3ccccc3)C2)n1	ZINC000257326081	190033969	/nfs/dbraw/zinc/03/39/69/190033969.db2.gz	WVSLXXHBFWHHDY-ZNFPLGDCSA-N	0	2	295.386	3.138	40	0		CGABLN
Cc1ccc(NS(=O)(=O)c2ccc(F)s2)c(C)c1	ZINC000225387287	376306296	/nfs/dbraw/zinc/30/62/96/376306296.db2.gz	FBAYNXRAFIMTNM-UHFFFAOYSA-N	0	2	285.365	3.305	40	0		CGABLN
O=C(Nc1ccccc1O)N1N=C(c2ccccc2)CC1=O	ZINC000009926851	170391125	/nfs/dbraw/zinc/39/11/25/170391125.db2.gz	UPQXWHBQTRCUBK-UHFFFAOYSA-N	0	2	295.298	3.042	40	0		CGABLN
O=C(NC(=S)Nc1ccccc1S)c1cccs1	ZINC000039763437	174172207	/nfs/dbraw/zinc/17/22/07/174172207.db2.gz	KEHBXQVIDZDKTK-UHFFFAOYSA-N	0	2	294.426	3.164	40	0		CGABLN
CC(=O)Oc1cc(O)cc2oc(-c3ccccc3)cc(=O)c12	ZINC000077031639	177156108	/nfs/dbraw/zinc/15/61/08/177156108.db2.gz	ZCEVJMPLRAGWNX-UHFFFAOYSA-N	0	2	296.278	3.091	40	0	biogenic	CGABLN
O=c1cc(O)[nH]c2c(Cl)ccc(Br)c12	ZINC000606296616	348173657	/nfs/dbraw/zinc/17/36/57/348173657.db2.gz	BVGZTVLGRFQCOB-UHFFFAOYSA-N	0	2	274.501	3.062	40	0		CGABLN
COC(=O)C=C(O)c1ccccc1-c1ccccc1	ZINC000002575898	368466758	/nfs/dbraw/zinc/46/67/58/368466758.db2.gz	HLMGQPAPKQKGIT-UHFFFAOYSA-N	0	2	254.285	3.099	40	0		CGABLN
COc1ccc(-c2ccc(C(=O)[O-])c(N3CCCC3)[nH+]2)cc1	ZINC000049903915	369422523	/nfs/dbraw/zinc/42/25/23/369422523.db2.gz	XQSZMUGDVDHDAH-UHFFFAOYSA-N	0	2	298.342	3.056	40	0		CGABLN
N=c1[nH]nc(/C(=C/c2ccc(O)cc2)c2ccccc2)s1	ZINC000408718475	380021291	/nfs/dbraw/zinc/02/12/91/380021291.db2.gz	ZMKZRHKCMIHSRV-GXDHUFHOSA-N	0	2	295.367	3.245	40	0		CGABLN
Cc1cc(Nc2cccc(C(=O)[O-])c2)nc(C(C)C)[nH+]1	ZINC000008702965	170347739	/nfs/dbraw/zinc/34/77/39/170347739.db2.gz	CXMQIQZQGWRMDG-UHFFFAOYSA-N	0	2	271.320	3.350	40	0		CGABLN
O=c1c2c([nH]n1-c1ccccc1)-c1ccccc1CS2	ZINC000001869673	304815757	/nfs/dbraw/zinc/81/57/57/304815757.db2.gz	ZSQFBFDZTRDPQI-UHFFFAOYSA-N	0	2	280.352	3.438	40	0		CGABLN
COc1cc(C)c(C[C@@H]2SC(=O)NC2=O)cc1C(C)C	ZINC000008333893	344873602	/nfs/dbraw/zinc/87/36/02/344873602.db2.gz	SYPWWTQFKFCFIN-ZDUSSCGKSA-N	0	2	293.388	3.021	40	0		CGABLN
CC(C)(C)c1cc2ccccc2c2[nH+]c(C(=O)[O-])cn21	ZINC000078404187	278558950	/nfs/dbraw/zinc/55/89/50/278558950.db2.gz	MWYZUZAQQJDQIL-UHFFFAOYSA-N	0	2	268.316	3.483	40	0		CGABLN
O=C([O-])c1ccc[nH+]c1N1CCC[C@@H]1c1ccccc1	ZINC000006732261	304272160	/nfs/dbraw/zinc/27/21/60/304272160.db2.gz	PINOXEVUPOYFIX-CQSZACIVSA-N	0	2	268.316	3.121	40	0		CGABLN
Cc1nnc(SC(=S)Nc2ccccc2)s1	ZINC000006391851	170197652	/nfs/dbraw/zinc/19/76/52/170197652.db2.gz	HOMUQQUVCDKEEK-UHFFFAOYSA-N	0	2	267.404	3.336	40	0		CGABLN
CCCCn1c2ccc(C(=O)[O-])cc2[nH+]c1CCC	ZINC000037309579	173112685	/nfs/dbraw/zinc/11/26/85/173112685.db2.gz	JEYRDPQGGZEVTC-UHFFFAOYSA-N	0	2	260.337	3.487	40	0		CGABLN
Cc1cc(OCc2n[nH]c(=S)o2)cc(C)c1Cl	ZINC000009286954	301377950	/nfs/dbraw/zinc/37/79/50/301377950.db2.gz	AQPXLBGWDQTZGC-UHFFFAOYSA-N	0	2	270.741	3.208	40	0		CGABLN
COc1ccc(-c2ccc(C(=O)[O-])c(NC(C)C)[nH+]2)cc1	ZINC000049884268	369421280	/nfs/dbraw/zinc/42/12/80/369421280.db2.gz	SRFROKQVGHUDBN-UHFFFAOYSA-N	0	2	286.331	3.276	40	0		CGABLN
O=C(c1ccccc1F)N1CCC(Cc2ccncc2)CC1	ZINC000257323434	190034432	/nfs/dbraw/zinc/03/44/32/190034432.db2.gz	WKDQALKRJBWHMF-UHFFFAOYSA-N	0	2	298.361	3.316	40	0		CGABLN
Nc1ccccc1[C@@H]1C(=O)c2sccc2NC1=S	ZINC000095913261	640816739	/nfs/dbraw/zinc/81/67/39/640816739.db2.gz	AQAXJOGTIUTHSX-SNVBAGLBSA-N	0	2	274.370	3.050	40	0		CGABLN
Nc1ccc([NH2+]CCc2ccc(Cl)cc2)c(C(=O)[O-])c1	ZINC000048765604	369369715	/nfs/dbraw/zinc/36/97/15/369369715.db2.gz	KLODIXBSMWMEMU-UHFFFAOYSA-N	0	2	290.750	3.275	40	0		CGABLN
COc1ccccc1-c1cc(=O)n(-c2ccccc2OC)[nH]1	ZINC000009939850	170391621	/nfs/dbraw/zinc/39/16/21/170391621.db2.gz	YYYSQINDNQXLJJ-UHFFFAOYSA-N	0	2	296.326	3.262	40	0		CGABLN
Cc1[nH+]c(CCCCCCCC(=O)[O-])ccc1O	ZINC000013283763	368649481	/nfs/dbraw/zinc/64/94/81/368649481.db2.gz	XJGQLLRXSMNSRS-UHFFFAOYSA-N	0	2	251.326	3.063	40	0		CGABLN
CC(=O)[C@H]1C(=O)c2ccccc2C[C@H]1c1ccccc1	ZINC000024717841	278236962	/nfs/dbraw/zinc/23/69/62/278236962.db2.gz	WQZRBTLIEQUHRL-DLBZAZTESA-N	0	2	264.324	3.414	40	0		CGABLN
CC(=O)C1=C(O)c2ccccc2C[C@H]1c1ccccc1	ZINC000024717841	278236963	/nfs/dbraw/zinc/23/69/63/278236963.db2.gz	WQZRBTLIEQUHRL-DLBZAZTESA-N	0	2	264.324	3.414	40	0		CGABLN
COc1ccc(C(=O)Nc2ccc(S)cc2)cc1	ZINC000016216354	368710230	/nfs/dbraw/zinc/71/02/30/368710230.db2.gz	SROUFSRLNWYQHI-UHFFFAOYSA-N	0	2	259.330	3.236	40	0		CGABLN
CCc1ccccc1NS(=O)(=O)c1ccc(F)s1	ZINC000225387071	376306151	/nfs/dbraw/zinc/30/61/51/376306151.db2.gz	JRJPSZSMMAIGCJ-UHFFFAOYSA-N	0	2	285.365	3.250	40	0		CGABLN
COc1cccc(C2=NN(c3ccc(C)cc3C)C(=O)C2)c1	ZINC000390822708	566984293	/nfs/dbraw/zinc/98/42/93/566984293.db2.gz	HLOKHVMXEMKDGB-UHFFFAOYSA-N	0	2	294.354	3.453	40	0		CGABLN
OC(=CC(O)(C(F)(F)F)C(F)(F)F)c1cccs1	ZINC000001614816	368423297	/nfs/dbraw/zinc/42/32/97/368423297.db2.gz	XYURDMMAZIHRCO-UHFFFAOYSA-N	0	2	292.200	3.177	40	0		CGABLN
CCC(CC)NC(=S)Nc1cccc(C(=O)OC)c1C	ZINC000225801009	189765041	/nfs/dbraw/zinc/76/50/41/189765041.db2.gz	SWTVHJMCRCJBRO-UHFFFAOYSA-N	0	2	294.420	3.257	40	0		CGABLN
Oc1c(F)c(Br)ccc1C(F)(F)F	ZINC000090413560	304844300	/nfs/dbraw/zinc/84/43/00/304844300.db2.gz	JXXPBPTZTIQMCN-UHFFFAOYSA-N	0	2	258.996	3.313	40	0		CGABLN
CC[C@H](C(=O)[O-])n1c2ccccc2[nH+]c1CC(C)C	ZINC000033757012	326900988	/nfs/dbraw/zinc/90/09/88/326900988.db2.gz	MUPPTNNOQISPSO-GFCCVEGCSA-N	0	2	260.337	3.271	40	0		CGABLN
CCOC(=O)C=C(O)c1ccccc1-c1ccccc1	ZINC000095728844	185022214	/nfs/dbraw/zinc/02/22/14/185022214.db2.gz	ICVPIMBNKIXKHI-UHFFFAOYSA-N	0	2	268.312	3.490	40	0		CGABLN
CC(C)Cc1c(O)c2cc(Cl)ccc2[nH]c1=O	ZINC000034429171	344939840	/nfs/dbraw/zinc/93/98/40/344939840.db2.gz	KPARBQZODQESBM-UHFFFAOYSA-N	0	2	251.713	3.086	40	0		CGABLN
Cc1ccccc1C1=NN(c2nc3ccccc3[nH]2)C(=O)C1	ZINC000014607929	302074204	/nfs/dbraw/zinc/07/42/04/302074204.db2.gz	PKXOOSKSSZXTHD-UHFFFAOYSA-N	0	2	290.326	3.430	40	0		CGABLN
Cc1ccccc1-c1cc(=O)n(-c2nc3ccccc3[nH]2)[nH]1	ZINC000014607929	302074210	/nfs/dbraw/zinc/07/42/10/302074210.db2.gz	PKXOOSKSSZXTHD-UHFFFAOYSA-N	0	2	290.326	3.430	40	0		CGABLN
Cc1cccc(C)c1NS(=O)(=O)c1ccc(F)s1	ZINC000225387126	376306115	/nfs/dbraw/zinc/30/61/15/376306115.db2.gz	UOUSKNXOMMUYSY-UHFFFAOYSA-N	0	2	285.365	3.305	40	0		CGABLN
Cc1c[nH]c([C@@H]2CCC[N@@H+](Cc3ccsc3)C2)[nH+]1	ZINC000257330722	377795217	/nfs/dbraw/zinc/79/52/17/377795217.db2.gz	XPPWJNYWVFTHQZ-CYBMUJFWSA-N	0	2	261.394	3.159	40	0		CGABLN
C[C@@H](CCc1ccccc1)[NH2+]c1ccc(N)cc1C(=O)[O-]	ZINC000044483159	175179826	/nfs/dbraw/zinc/17/98/26/175179826.db2.gz	DBRKFIAHUHSYQH-LBPRGKRZSA-N	0	2	284.359	3.400	40	0		CGABLN
C[C@@H](CCc1ccccc1)Nc1ccc([NH3+])cc1C(=O)[O-]	ZINC000044483159	175179828	/nfs/dbraw/zinc/17/98/28/175179828.db2.gz	DBRKFIAHUHSYQH-LBPRGKRZSA-N	0	2	284.359	3.400	40	0		CGABLN
Cc1ccc(C(C)C)c(OCc2n[nH]c(=S)o2)c1	ZINC000005489256	326815834	/nfs/dbraw/zinc/81/58/34/326815834.db2.gz	UISXQZZCFHIEPU-UHFFFAOYSA-N	0	2	264.350	3.369	40	0		CGABLN
Cc1ccc(C)c(NS(=O)(=O)c2ccc(F)s2)c1	ZINC000225387017	376305998	/nfs/dbraw/zinc/30/59/98/376305998.db2.gz	JAHBFMANMYBRAK-UHFFFAOYSA-N	0	2	285.365	3.305	40	0		CGABLN
Cn1c(CCCCC(=O)[O-])[nH+]c2ccc(Cl)cc21	ZINC000095618976	185016432	/nfs/dbraw/zinc/01/64/32/185016432.db2.gz	RCUSIDOMQUDQBJ-UHFFFAOYSA-N	0	2	266.728	3.024	40	0		CGABLN
CCOC(=O)C=C(O)c1cccc(-c2ccccc2)c1	ZINC000002575930	368466049	/nfs/dbraw/zinc/46/60/49/368466049.db2.gz	GGPCOTQUFRKOJH-UHFFFAOYSA-N	0	2	268.312	3.490	40	0		CGABLN
Cc1[nH+]c(N2CCCc3ccccc32)ccc1C(=O)[O-]	ZINC000072224953	369817036	/nfs/dbraw/zinc/81/70/36/369817036.db2.gz	WDDXVWYWFRZFKY-UHFFFAOYSA-N	0	2	268.316	3.173	40	0		CGABLN
Cc1cc(C)cc(Nc2ccc([NH3+])cc2C(=O)[O-])c1	ZINC000037930570	301226957	/nfs/dbraw/zinc/22/69/57/301226957.db2.gz	UICQSTZMHVBFNG-UHFFFAOYSA-N	0	2	256.305	3.327	40	0		CGABLN
Cc1noc(C)c1S(=O)(=O)Nc1c(C)cc(C)cc1C	ZINC000006728881	302844715	/nfs/dbraw/zinc/84/47/15/302844715.db2.gz	HZSFIDKJPFXCEC-UHFFFAOYSA-N	0	2	294.376	3.018	40	0		CGABLN
Oc1cc(F)c(Br)cc1Br	ZINC000157314223	296590177	/nfs/dbraw/zinc/59/01/77/296590177.db2.gz	KTTZXTFQYDAFOQ-UHFFFAOYSA-N	0	2	269.895	3.056	40	0		CGABLN
CCCc1nc(Nc2cccc(C(=O)[O-])c2)cc(C)[nH+]1	ZINC000008702962	170347607	/nfs/dbraw/zinc/34/76/07/170347607.db2.gz	FWCWDGOIHMKKMI-UHFFFAOYSA-N	0	2	271.320	3.179	40	0		CGABLN
N=c1[nH]nc(/C(=C/c2ccccc2O)c2ccccc2)s1	ZINC000408718100	260027903	/nfs/dbraw/zinc/02/79/03/260027903.db2.gz	JJEFFZHZHYDSSW-JLHYYAGUSA-N	0	2	295.367	3.245	40	0		CGABLN
Cc1c(Cl)cccc1Nc1nnc(C(C)(C)C)c(=O)[nH]1	ZINC000002718769	368474435	/nfs/dbraw/zinc/47/44/35/368474435.db2.gz	CKFDDQVNVJMXNT-UHFFFAOYSA-N	0	2	292.770	3.168	40	0		CGABLN
CCc1c(C)[nH]n2c1nc(-c1ccc(COC)cc1)cc2=O	ZINC000100775770	370283224	/nfs/dbraw/zinc/28/32/24/370283224.db2.gz	YEQBWXQLGROQCU-UHFFFAOYSA-N	0	2	297.358	3.119	40	0		CGABLN
O=C1CC(c2ccc(Cl)cc2)=NN1c1ccccc1	ZINC000100989616	370286237	/nfs/dbraw/zinc/28/62/37/370286237.db2.gz	QBWPDGFMRLCTJG-UHFFFAOYSA-N	0	2	270.719	3.481	40	0		CGABLN
CC(C)CNC(=O)c1cnc(-c2ccc(Cl)cc2)nc1	ZINC000222600380	189732345	/nfs/dbraw/zinc/73/23/45/189732345.db2.gz	BYDSYYBHVMORMN-UHFFFAOYSA-N	0	2	289.766	3.183	40	0		CGABLN
O=C1CC(c2ccccc2)=NN1c1nc2ccccc2o1	ZINC000014607857	368682830	/nfs/dbraw/zinc/68/28/30/368682830.db2.gz	ZTZQVADGPKTODJ-UHFFFAOYSA-N	0	2	277.283	3.386	40	0		CGABLN
O=c1cc(-c2ccccc2)[nH]n1-c1nc2ccccc2o1	ZINC000014607857	368682837	/nfs/dbraw/zinc/68/28/37/368682837.db2.gz	ZTZQVADGPKTODJ-UHFFFAOYSA-N	0	2	277.283	3.386	40	0		CGABLN
O=C(c1ccccc1)C1=C(O)c2ccccc2CC1	ZINC000100084068	370271577	/nfs/dbraw/zinc/27/15/77/370271577.db2.gz	HUCQLDZSDDSFKF-HNNXBMFYSA-N	0	2	250.297	3.315	40	0		CGABLN
O=c1c(CC2CC2)c(O)[nH]c2cccc(Br)c12	ZINC000685936838	544109642	/nfs/dbraw/zinc/10/96/42/544109642.db2.gz	AKYUDXZANIMRMR-UHFFFAOYSA-N	0	2	294.148	3.361	40	0		CGABLN
O=C1Nc2cccc(Br)c2C(=O)C1CC1CC1	ZINC000685936838	544109644	/nfs/dbraw/zinc/10/96/44/544109644.db2.gz	AKYUDXZANIMRMR-UHFFFAOYSA-N	0	2	294.148	3.361	40	0		CGABLN
Cc1oc2cc(O)ccc2c(=O)c1-c1nc2ccccc2[nH]1	ZINC000005445848	302872715	/nfs/dbraw/zinc/87/27/15/302872715.db2.gz	YWGPPYHEKOODTF-UHFFFAOYSA-N	0	2	292.294	3.350	40	0		CGABLN
O=C(c1ccccc1)C1=C(O)c2ccccc2CC1	ZINC000001583660	368421201	/nfs/dbraw/zinc/42/12/01/368421201.db2.gz	HUCQLDZSDDSFKF-OAHLLOKOSA-N	0	2	250.297	3.315	40	0		CGABLN
Cc1[nH]n(-c2ccccc2)c(=O)c1-n1cc2ccccc2n1	ZINC000100988555	392269393	/nfs/dbraw/zinc/26/93/93/392269393.db2.gz	IIPDYVPNKBRACF-MRXNPFEDSA-N	0	2	290.326	3.000	40	0		CGABLN
CCCc1[nH+]c2cc(C(=O)[O-])ccc2n1CC(C)C	ZINC000037309712	173112719	/nfs/dbraw/zinc/11/27/19/173112719.db2.gz	JYCMWOYNFCOFEH-UHFFFAOYSA-N	0	2	260.337	3.343	40	0		CGABLN
O=S(=O)(Nc1cccc(Cl)c1)c1ccc(F)s1	ZINC000225387459	189748210	/nfs/dbraw/zinc/74/82/10/189748210.db2.gz	NQGMIDNDLWMULF-UHFFFAOYSA-N	0	2	291.756	3.341	40	0		CGABLN
CCc1cn(-c2cc(C(=O)[O-])cc(C(F)(F)F)c2)c[nH+]1	ZINC000228963249	376456273	/nfs/dbraw/zinc/45/62/73/376456273.db2.gz	STXFKUZHUJENQB-UHFFFAOYSA-N	0	2	284.237	3.152	40	0		CGABLN
COc1ccc(C(O)=CC(=O)C=C(O)c2ccccc2)cc1	ZINC000100286444	370275836	/nfs/dbraw/zinc/27/58/36/370275836.db2.gz	LNAFUYNMMGWAEX-UHFFFAOYSA-N	0	2	296.322	3.110	40	0		CGABLN
Cc1cc2c(c(=O)n1Cc1ccncc1)C=C[C@H](C(C)C)O2	ZINC000257326124	190034256	/nfs/dbraw/zinc/03/42/56/190034256.db2.gz	WVXKDGOVZSCLHE-MRXNPFEDSA-N	0	2	296.370	3.030	40	0		CGABLN
COc1ccc(-n2[nH]c(-c3ccccc3OC)cc2=O)cc1	ZINC000009939701	170391270	/nfs/dbraw/zinc/39/12/70/170391270.db2.gz	RWHSFTRELLGQHG-UHFFFAOYSA-N	0	2	296.326	3.262	40	0		CGABLN
CCOC(=O)c1cc(=O)c2cc(C(F)(F)F)ccc2[nH]1	ZINC000148892542	346129819	/nfs/dbraw/zinc/12/98/19/346129819.db2.gz	AMQBODLLZCGYAO-UHFFFAOYSA-N	0	2	285.221	3.136	40	0		CGABLN
Cc1csc(-c2coc3cc(O)c(C)cc3c2=O)n1	ZINC000016284574	368711782	/nfs/dbraw/zinc/71/17/82/368711782.db2.gz	LMBIYSITKWCXTG-UHFFFAOYSA-N	0	2	273.313	3.239	40	0		CGABLN
CC1=NN(c2ccccc2)C(=O)[C@H]1Cc1ccccc1	ZINC000016607843	368716791	/nfs/dbraw/zinc/71/67/91/368716791.db2.gz	RYGSWLNQJYEQQO-INIZCTEOSA-N	0	2	264.328	3.268	40	0		CGABLN
Cc1[nH]n(-c2ccccc2)c(=O)c1-n1cc2ccccc2n1	ZINC000016607887	281701978	/nfs/dbraw/zinc/70/19/78/281701978.db2.gz	IIPDYVPNKBRACF-INIZCTEOSA-N	0	2	290.326	3.000	40	0		CGABLN
Nc1ccc([NH2+]C2CCCCCCC2)c(C(=O)[O-])c1	ZINC000058013970	369552760	/nfs/dbraw/zinc/55/27/60/369552760.db2.gz	XKCRAHKOEWDTPZ-UHFFFAOYSA-N	0	2	262.353	3.492	40	0		CGABLN
[NH3+]c1ccc(NC2CCCCCCC2)c(C(=O)[O-])c1	ZINC000058013970	369552768	/nfs/dbraw/zinc/55/27/68/369552768.db2.gz	XKCRAHKOEWDTPZ-UHFFFAOYSA-N	0	2	262.353	3.492	40	0		CGABLN
O=C([O-])c1sc2cc(-n3cc[nH+]c3)ccc2c1Cl	ZINC000228950080	304285691	/nfs/dbraw/zinc/28/56/91/304285691.db2.gz	PPIIKGCDUPCCAV-UHFFFAOYSA-N	0	2	278.720	3.439	40	0		CGABLN
CCc1ccccc1Nc1ccc([NH3+])cc1C(=O)[O-]	ZINC000037930584	369126356	/nfs/dbraw/zinc/12/63/56/369126356.db2.gz	KNSRNWAIQAFSIU-UHFFFAOYSA-N	0	2	256.305	3.273	40	0		CGABLN
O=C(Nc1ccccc1S)NC1CCCCC1	ZINC000016450354	391934926	/nfs/dbraw/zinc/93/49/26/391934926.db2.gz	JIRMFYVHYVROFC-UHFFFAOYSA-N	0	2	250.367	3.430	40	0		CGABLN
CCCc1nc(Nc2ccccc2C(=O)[O-])cc(C)[nH+]1	ZINC000008702961	170347596	/nfs/dbraw/zinc/34/75/96/170347596.db2.gz	WRSHKWKXOLSEKD-UHFFFAOYSA-N	0	2	271.320	3.179	40	0		CGABLN
O=C(c1ccccc1)c1ccc(Br)cc1O	ZINC000001868550	304563932	/nfs/dbraw/zinc/56/39/32/304563932.db2.gz	CLQYOOMZXFSHAT-UHFFFAOYSA-N	0	2	277.117	3.386	40	0		CGABLN
CC(=O)C(Cc1ccccc1)=C(O)c1ccccc1	ZINC000031623482	368915975	/nfs/dbraw/zinc/91/59/75/368915975.db2.gz	WGQHQOTVVBJZRY-INIZCTEOSA-N	0	2	252.313	3.317	40	0		CGABLN
CC(C)c1[nH]c2c(cc(C(=O)[O-])cc2Br)[nH+]1	ZINC000084682990	370014736	/nfs/dbraw/zinc/01/47/36/370014736.db2.gz	ICVGXPGPSJCHJD-UHFFFAOYSA-N	0	2	283.125	3.147	40	0		CGABLN
Cc1ccc(Nc2c(F)c(F)ccc2C(=O)[O-])c[nH+]1	ZINC000098175396	370267880	/nfs/dbraw/zinc/26/78/80/370267880.db2.gz	FTTOLPZRYWPQSF-UHFFFAOYSA-N	0	2	264.231	3.110	40	0		CGABLN
O=C1CC(c2ccc(F)cc2)=NN1c1ccccc1	ZINC000100070105	370271602	/nfs/dbraw/zinc/27/16/02/370271602.db2.gz	WAARQVVWFJYFTD-UHFFFAOYSA-N	0	2	254.264	3.384	40	0		CGABLN
CC(=O)[C@@H](CC(=O)c1ccccc1)C(=O)c1ccccc1	ZINC000100356944	370277203	/nfs/dbraw/zinc/27/72/03/370277203.db2.gz	ZBNHMYDPJOWABG-MRXNPFEDSA-N	0	2	280.323	3.348	40	0		CGABLN
CC(=O)C(CC(=O)c1ccccc1)=C(O)c1ccccc1	ZINC000100356944	370277207	/nfs/dbraw/zinc/27/72/07/370277207.db2.gz	ZBNHMYDPJOWABG-MRXNPFEDSA-N	0	2	280.323	3.348	40	0		CGABLN
O=S(=O)(Nc1ccc(Cl)cc1)c1ccc(F)s1	ZINC000225387342	376305650	/nfs/dbraw/zinc/30/56/50/376305650.db2.gz	NTQFQUCXXFVTDD-UHFFFAOYSA-N	0	2	291.756	3.341	40	0		CGABLN
CC(C)Nc1[nH+]c(-c2ccccc2)ccc1C(=O)[O-]	ZINC000049846011	175500923	/nfs/dbraw/zinc/50/09/23/175500923.db2.gz	OMIWGDXPVAAOIE-UHFFFAOYSA-N	0	2	256.305	3.267	40	0		CGABLN
c1csc(Nc2nc3cc4c(cc3s2)OCO4)n1	ZINC000004137828	368532285	/nfs/dbraw/zinc/53/22/85/368532285.db2.gz	KAVMPWPMUYVUGY-UHFFFAOYSA-N	0	2	277.330	3.225	40	0		CGABLN
O=C([O-])c1ccc(-c2ccc(F)cc2)[nH+]c1N1CCCC1	ZINC000049884197	369421579	/nfs/dbraw/zinc/42/15/79/369421579.db2.gz	SPKOUNRMHLVAPG-UHFFFAOYSA-N	0	2	286.306	3.186	40	0		CGABLN
CO[C@@H]1c2c(ccc3ccccc32)O[C@H]2OCC[C@H]21	ZINC000257324285	190034214	/nfs/dbraw/zinc/03/42/14/190034214.db2.gz	WNZHWOFMLAOFRX-VBNZEHGJSA-N	0	2	256.301	3.282	40	0		CGABLN
Cc1cc(O)c2c(c1)occ(-c1ccc(O)cc1)c2=O	ZINC000064219018	392141810	/nfs/dbraw/zinc/14/18/10/392141810.db2.gz	ZRIJCEPDBSCRBN-UHFFFAOYSA-N	0	2	268.268	3.180	40	0		CGABLN
CCn1c2ccccc2s/c1=N/C(=O)c1ccccc1O	ZINC000104189145	370340249	/nfs/dbraw/zinc/34/02/49/370340249.db2.gz	VLQWLSJANMNBNH-WUKNDPDISA-N	0	2	298.367	3.169	40	0		CGABLN
CCC[N@H+](CCCC(=O)[O-])c1cc(C)ccc1OC	ZINC000225001723	376292195	/nfs/dbraw/zinc/29/21/95/376292195.db2.gz	ZQGCKXVLSHSIRS-UHFFFAOYSA-N	0	2	265.353	3.085	40	0		CGABLN
CCC[N@@H+](CCCC(=O)[O-])c1cc(C)ccc1OC	ZINC000225001723	376292198	/nfs/dbraw/zinc/29/21/98/376292198.db2.gz	ZQGCKXVLSHSIRS-UHFFFAOYSA-N	0	2	265.353	3.085	40	0		CGABLN
O=C([O-])c1ccc(N2CCC[C@@H]2c2ccccc2)[nH+]c1	ZINC000006732263	304246849	/nfs/dbraw/zinc/24/68/49/304246849.db2.gz	KEFHBWLOLUMEGS-CQSZACIVSA-N	0	2	268.316	3.121	40	0		CGABLN
Cc1cc(N2CCCc3ccccc32)[nH+]cc1C(=O)[O-]	ZINC000072223911	301338537	/nfs/dbraw/zinc/33/85/37/301338537.db2.gz	WKEDDWKKEIRDGJ-UHFFFAOYSA-N	0	2	268.316	3.173	40	0		CGABLN
O=C([O-])c1ccc(-c2ccccc2)[nH+]c1NC1CC1	ZINC000049844885	369416317	/nfs/dbraw/zinc/41/63/17/369416317.db2.gz	VLCPTDRJBVJLPS-UHFFFAOYSA-N	0	2	254.289	3.021	40	0		CGABLN
Cc1nc(Cc2ccccc2)ncc1C(=O)N1CCCCC1	ZINC000225794752	189765148	/nfs/dbraw/zinc/76/51/48/189765148.db2.gz	ILDYMLBJOJFCCD-UHFFFAOYSA-N	0	2	295.386	3.002	40	0		CGABLN
O=C(Nc1ccc(S)cc1)NC1CCCCC1	ZINC000016428350	304003946	/nfs/dbraw/zinc/00/39/46/304003946.db2.gz	JQHVSURIAYZBOB-UHFFFAOYSA-N	0	2	250.367	3.430	40	0		CGABLN
Cc1cccnc1-c1cc(=O)n2[nH]c(C(C)(C)C)cc2n1	ZINC000019237881	368745598	/nfs/dbraw/zinc/74/55/98/368745598.db2.gz	UUCPCOGSKKJZGM-UHFFFAOYSA-N	0	2	282.347	3.103	40	0		CGABLN
CCc1ccc(CC)c(S(=O)(=O)Nc2nccs2)c1	ZINC000032610505	368938079	/nfs/dbraw/zinc/93/80/79/368938079.db2.gz	UBQGZQNNPHVWKS-UHFFFAOYSA-N	0	2	296.417	3.069	40	0		CGABLN
Cc1ccc(Nc2ccc([NH3+])cc2C(=O)[O-])cc1C	ZINC000037930666	369126380	/nfs/dbraw/zinc/12/63/80/369126380.db2.gz	ALIVWOOHMSQECA-UHFFFAOYSA-N	0	2	256.305	3.327	40	0		CGABLN
Nc1ccc([NH2+]CCc2c[nH]c3ccccc23)c(C(=O)[O-])c1	ZINC000408712745	380019340	/nfs/dbraw/zinc/01/93/40/380019340.db2.gz	MXPZOMLHXIFXDL-UHFFFAOYSA-N	0	2	295.342	3.103	40	0		CGABLN
[NH3+]c1ccc(NCCc2c[nH]c3ccccc23)c(C(=O)[O-])c1	ZINC000408712745	380019341	/nfs/dbraw/zinc/01/93/41/380019341.db2.gz	MXPZOMLHXIFXDL-UHFFFAOYSA-N	0	2	295.342	3.103	40	0		CGABLN
CCCCCn1cc(C(=O)O)c(=O)c2cc(F)c(F)cc21	ZINC000005419321	170097229	/nfs/dbraw/zinc/09/72/29/170097229.db2.gz	GDYYUNIVBWCBHK-UHFFFAOYSA-N	0	2	295.285	3.168	40	0		CGABLN
Cc1cc(Nc2ccc(C(=O)[O-])cc2)nc(C(C)C)[nH+]1	ZINC000008702966	170347926	/nfs/dbraw/zinc/34/79/26/170347926.db2.gz	RQFKUNKCBIACGC-UHFFFAOYSA-N	0	2	271.320	3.350	40	0		CGABLN
CC(=O)c1ccc(N2C(=O)[C@@H]3CC[C@](C)(C2=O)C3(C)C)cc1	ZINC000002909478	277110443	/nfs/dbraw/zinc/11/04/43/277110443.db2.gz	SSFXKXMACUFYPB-KBXCAEBGSA-N	0	2	299.370	3.205	40	0		CGABLN
CCOC(=O)c1oc2ccc(Cl)c(O)c2c1C	ZINC000085395617	179049115	/nfs/dbraw/zinc/04/91/15/179049115.db2.gz	JVOIYTKMLBIAEN-UHFFFAOYSA-N	0	2	254.669	3.277	40	0		CGABLN
Cc1cc(C)cc(NS(=O)(=O)c2ccc(F)s2)c1	ZINC000225386856	376306127	/nfs/dbraw/zinc/30/61/27/376306127.db2.gz	FVGOJURPLCGYFP-UHFFFAOYSA-N	0	2	285.365	3.305	40	0		CGABLN
COc1ccccc1-c1c(C)oc2cc(O)cc(=O)c-2c1O	ZINC000006008303	170167569	/nfs/dbraw/zinc/16/75/69/170167569.db2.gz	LTCPWBCPTSNVEV-UHFFFAOYSA-N	0	2	298.294	3.188	40	0		CGABLN
COc1ccccc1-c1c(C)oc2cc(O)cc(O)c2c1=O	ZINC000006008303	170167571	/nfs/dbraw/zinc/16/75/71/170167571.db2.gz	LTCPWBCPTSNVEV-UHFFFAOYSA-N	0	2	298.294	3.188	40	0		CGABLN
CCCc1nc(Nc2ccc(C(=O)[O-])cc2)cc(C)[nH+]1	ZINC000008702963	170347672	/nfs/dbraw/zinc/34/76/72/170347672.db2.gz	IDUFMEIUQFFXMV-UHFFFAOYSA-N	0	2	271.320	3.179	40	0		CGABLN
Cc1cc(O)cc2occ(-c3ccccc3)c(=O)c12	ZINC000002545404	301370896	/nfs/dbraw/zinc/37/08/96/301370896.db2.gz	BNGROPIASMMBOU-UHFFFAOYSA-N	0	2	252.269	3.474	40	0		CGABLN
Cn1c(CCCCC(=O)[O-])[nH+]c2cccc(Cl)c21	ZINC000037443327	173211991	/nfs/dbraw/zinc/21/19/91/173211991.db2.gz	INUDZBAQICLGHU-UHFFFAOYSA-N	0	2	266.728	3.024	40	0		CGABLN
O=C([O-])/C=C/c1[nH+]c(-c2ccccc2)c2ccccn12	ZINC000225745131	527548469	/nfs/dbraw/zinc/54/84/69/527548469.db2.gz	AQUXEKPZKXXVJH-MDZDMXLPSA-N	0	2	264.284	3.099	40	0		CGABLN
Cc1ccc2[nH+]c(-c3ccccc3)c(/C=C/C(=O)[O-])n2c1	ZINC000036083275	369007302	/nfs/dbraw/zinc/00/73/02/369007302.db2.gz	JHLXNASAVLIMIY-CSKARUKUSA-N	0	2	278.311	3.408	40	0		CGABLN
O=C1NC(=O)C(=Cc2cc(Cl)c(O)c(Cl)c2)S1	ZINC000113834776	370484698	/nfs/dbraw/zinc/48/46/98/370484698.db2.gz	KCANXTVYPGGMCU-XVNBXDOJSA-N	0	2	290.127	3.023	40	0		CGABLN
O=C([O-])c1[nH+]c(-c2cn(C3CCCC3)cn2)n2ccccc12	ZINC000110066243	186283862	/nfs/dbraw/zinc/28/38/62/186283862.db2.gz	BDFXRZUTEAWQKL-UHFFFAOYSA-N	0	2	296.330	3.011	40	0		CGABLN
CSc1nc(Nc2ccccc2Cl)cc(C(=O)[O-])[nH+]1	ZINC000001676614	368429913	/nfs/dbraw/zinc/42/99/13/368429913.db2.gz	HYMMYBCJIZLOHC-UHFFFAOYSA-N	0	2	295.751	3.294	40	0		CGABLN
CC(=O)[C@@H]1C(=O)c2ccccc2C[C@@H]1c1ccccc1	ZINC000024717839	368834559	/nfs/dbraw/zinc/83/45/59/368834559.db2.gz	WQZRBTLIEQUHRL-SJORKVTESA-N	0	2	264.324	3.414	40	0		CGABLN
CC(=O)C1=C(O)c2ccccc2C[C@@H]1c1ccccc1	ZINC000024717839	368834564	/nfs/dbraw/zinc/83/45/64/368834564.db2.gz	WQZRBTLIEQUHRL-SJORKVTESA-N	0	2	264.324	3.414	40	0		CGABLN
CC[C@@H](C(=O)[O-])n1c2ccccc2[nH+]c1CC(C)C	ZINC000033757011	368968439	/nfs/dbraw/zinc/96/84/39/368968439.db2.gz	MUPPTNNOQISPSO-LBPRGKRZSA-N	0	2	260.337	3.271	40	0		CGABLN
Cc1ccc(-c2nc3ccc(O)cc3c(=O)o2)cc1C	ZINC000006721364	301469579	/nfs/dbraw/zinc/46/95/79/301469579.db2.gz	LSXADGAJSGQHAF-UHFFFAOYSA-N	0	2	267.284	3.177	40	0		CGABLN
Nc1ccccc1[C@H]1C(=O)c2sccc2NC1=S	ZINC000095913262	640816713	/nfs/dbraw/zinc/81/67/13/640816713.db2.gz	AQAXJOGTIUTHSX-JTQLQIEISA-N	0	2	274.370	3.050	40	0		CGABLN
Cc1[nH]c(-c2ccc(C(F)(F)F)cc2)[nH+]c1C(=O)[O-]	ZINC000061627406	369604514	/nfs/dbraw/zinc/60/45/14/369604514.db2.gz	UWGVHVMPUHRUNY-UHFFFAOYSA-N	0	2	270.210	3.102	40	0		CGABLN
CCOCCOC(=O)Nc1cc(Cl)cc(Cl)c1O	ZINC000255187302	377740457	/nfs/dbraw/zinc/74/04/57/377740457.db2.gz	CPRUVCSAOWWALA-UHFFFAOYSA-N	0	2	294.134	3.284	40	0		CGABLN
CC(=O)[C@H](Cc1ccc(Cl)nc1)C(=O)c1ccccc1	ZINC000408732657	380023191	/nfs/dbraw/zinc/02/31/91/380023191.db2.gz	TXRXYEUFYHJTPJ-AWEZNQCLSA-N	0	2	287.746	3.366	40	0		CGABLN
CC(=O)C(Cc1ccc(Cl)nc1)=C(O)c1ccccc1	ZINC000408732657	380023195	/nfs/dbraw/zinc/02/31/95/380023195.db2.gz	TXRXYEUFYHJTPJ-AWEZNQCLSA-N	0	2	287.746	3.366	40	0		CGABLN
CCOc1ccccc1C(O)=CC(=O)c1ccccc1O	ZINC000113704256	392384464	/nfs/dbraw/zinc/38/44/64/392384464.db2.gz	YOBDHGGZLQMUPY-UHFFFAOYSA-N	0	2	284.311	3.247	40	0		CGABLN
Cc1ccc(Nc2ccc([NH3+])cc2C(=O)[O-])c(C)c1	ZINC000037930486	369126403	/nfs/dbraw/zinc/12/64/03/369126403.db2.gz	UWCUMVZWUULGQC-UHFFFAOYSA-N	0	2	256.305	3.327	40	0		CGABLN
Cc1cc(C)c(C(O)=CC(=O)c2cccnc2)c(C)c1	ZINC000100083975	370271588	/nfs/dbraw/zinc/27/15/88/370271588.db2.gz	LVGCWHFIWIHBKH-UHFFFAOYSA-N	0	2	267.328	3.463	40	0		CGABLN
O=C([O-])CCc1[nH+]c(-c2ccccc2)c2ccccn12	ZINC000083253549	178370089	/nfs/dbraw/zinc/37/00/89/178370089.db2.gz	CEKBJLSNPIPMCT-UHFFFAOYSA-N	0	2	266.300	3.019	40	0		CGABLN
Cc1c(Br)cc(C=O)c(O)c1Br	ZINC000004290800	391921397	/nfs/dbraw/zinc/92/13/97/391921397.db2.gz	XPWONTZPDIUBII-UHFFFAOYSA-N	0	2	293.942	3.038	40	0		CGABLN
COc1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1OC	ZINC000005640361	170123077	/nfs/dbraw/zinc/12/30/77/170123077.db2.gz	MEDOAKSPIIOKFU-UHFFFAOYSA-N	0	2	298.294	3.183	40	0	biogenic	CGABLN
Cc1cccc(Nc2ccc([NH3+])cc2C(=O)[O-])c1C	ZINC000037930631	302005371	/nfs/dbraw/zinc/00/53/71/302005371.db2.gz	MLGZAXJPHQVYHC-UHFFFAOYSA-N	0	2	256.305	3.327	40	0		CGABLN
O=c1c2c[nH]c3c(F)ccc(F)c3c-2nn1-c1ccccc1	ZINC000064874877	304816391	/nfs/dbraw/zinc/81/63/91/304816391.db2.gz	SRELCTUUEXFNFY-UHFFFAOYSA-N	0	2	297.264	3.145	40	0		CGABLN
[NH3+]c1ccc(NCc2ccc(Cl)cc2)c(C(=O)[O-])c1	ZINC000037930711	369126369	/nfs/dbraw/zinc/12/63/69/369126369.db2.gz	XLKPRPKLQWNWHQ-UHFFFAOYSA-N	0	2	276.723	3.233	40	0		CGABLN
COc1ccc(C(O)=CC(=O)c2ccccc2)c(OC)c1	ZINC000100402614	370278151	/nfs/dbraw/zinc/27/81/51/370278151.db2.gz	AEEAKBXAXKZQPA-UHFFFAOYSA-N	0	2	284.311	3.160	40	0		CGABLN
Cc1cc2[nH+]c(CC(=O)[O-])n(Cc3ccccc3)c2cc1C	ZINC000225296985	376301210	/nfs/dbraw/zinc/30/12/10/376301210.db2.gz	YFYWGJNHANPTDF-UHFFFAOYSA-N	0	2	294.354	3.329	40	0		CGABLN
COc1ccccc1-c1cc(=O)n(-c2ccc(F)cc2)[nH]1	ZINC000009937436	170391404	/nfs/dbraw/zinc/39/14/04/170391404.db2.gz	HUMVMVUWNRPXMP-UHFFFAOYSA-N	0	2	284.290	3.393	40	0		CGABLN
C[C@H](CCc1ccccc1)[NH2+]c1ccc(N)cc1C(=O)[O-]	ZINC000044483160	175180085	/nfs/dbraw/zinc/18/00/85/175180085.db2.gz	DBRKFIAHUHSYQH-GFCCVEGCSA-N	0	2	284.359	3.400	40	0		CGABLN
C[C@H](CCc1ccccc1)Nc1ccc([NH3+])cc1C(=O)[O-]	ZINC000044483160	175180086	/nfs/dbraw/zinc/18/00/86/175180086.db2.gz	DBRKFIAHUHSYQH-GFCCVEGCSA-N	0	2	284.359	3.400	40	0		CGABLN
CCOC(=O)C(C)(C)Oc1ccc(S)cc1C	ZINC000066325541	500693005	/nfs/dbraw/zinc/69/30/05/500693005.db2.gz	YVCDWJQGSCWPGH-UHFFFAOYSA-N	0	2	254.351	3.004	40	0		CGABLN
Cc1nc(-c2coc3cc(O)c(C)cc3c2=O)cs1	ZINC000005958183	368566323	/nfs/dbraw/zinc/56/63/23/368566323.db2.gz	HODNNZZYAMEMME-UHFFFAOYSA-N	0	2	273.313	3.239	40	0		CGABLN
CCOC(=O)c1c[nH]c2c(OC)ccc(Cl)c2c1=S	ZINC000064874742	345265868	/nfs/dbraw/zinc/26/58/68/345265868.db2.gz	PCPVNHAOWJYXGN-UHFFFAOYSA-N	0	2	297.763	3.362	40	0		CGABLN
O=c1c2c[nH]c3c(F)cc(F)cc3c-2nn1-c1ccccc1	ZINC000034150800	368972795	/nfs/dbraw/zinc/97/27/95/368972795.db2.gz	YKVCRMBAUWTWKS-UHFFFAOYSA-N	0	2	297.264	3.145	40	0		CGABLN
Cc1ccc(NS(=O)(=O)c2ccc(F)s2)cc1C	ZINC000225386968	376306021	/nfs/dbraw/zinc/30/60/21/376306021.db2.gz	OSOWUBNDPCBYRA-UHFFFAOYSA-N	0	2	285.365	3.305	40	0		CGABLN
C[C@@H]1CCC[N@H+]([C@@H](C[NH3+])c2ccc(Cl)cc2)C1	ZINC000038860464	369147290	/nfs/dbraw/zinc/14/72/90/369147290.db2.gz	NJLPFISAWFGTMU-RISCZKNCSA-N	0	2	252.789	3.072	40	0		CGABLN
O=C([O-])c1ccc(Cn2c[nH+]c3cc(F)c(F)cc32)cc1	ZINC000037466230	541863376	/nfs/dbraw/zinc/86/33/76/541863376.db2.gz	SSYABDQBIBDMBF-UHFFFAOYSA-N	0	2	288.253	3.061	40	0		CGABLN
Cc1ccc(C(=O)N2CCCC[C@H]2c2n[nH]cc2C)s1	ZINC000257323823	190034440	/nfs/dbraw/zinc/03/44/40/190034440.db2.gz	WLYYPCROXVUBBO-LBPRGKRZSA-N	0	2	289.404	3.455	40	0		CGABLN
Cc1ccc(C(=O)N2CCCC[C@H]2c2[nH]ncc2C)s1	ZINC000257323823	190034441	/nfs/dbraw/zinc/03/44/41/190034441.db2.gz	WLYYPCROXVUBBO-LBPRGKRZSA-N	0	2	289.404	3.455	40	0		CGABLN
CCOC(=O)C=C(O)c1c(C)ccc2ccccc21	ZINC000228968209	376455318	/nfs/dbraw/zinc/45/53/18/376455318.db2.gz	XVHKLRVLZIFXNY-UHFFFAOYSA-N	0	2	256.301	3.284	40	0		CGABLN
Nc1cccc(Cl)c1Sc1nc(C(F)(F)F)n[nH]1	ZINC000078406757	177339006	/nfs/dbraw/zinc/33/90/06/177339006.db2.gz	UDRIKOAOQJLEMR-UHFFFAOYSA-N	0	2	294.689	3.210	40	0		CGABLN
COc1ccccc1N1N=C(c2ccc(F)cc2)CC1=O	ZINC000009939821	170391458	/nfs/dbraw/zinc/39/14/58/170391458.db2.gz	ULUVPSYJZDVCKU-UHFFFAOYSA-N	0	2	284.290	3.393	40	0		CGABLN
Nc1cc(Cl)ccc1Sc1nc(C(F)(F)F)n[nH]1	ZINC000078406734	177339114	/nfs/dbraw/zinc/33/91/14/177339114.db2.gz	MGXHNEJSTDDJRY-UHFFFAOYSA-N	0	2	294.689	3.210	40	0		CGABLN
C[C@H](Nc1ccc([NH3+])cc1C(=O)[O-])c1ccccc1	ZINC000037930213	369126400	/nfs/dbraw/zinc/12/64/00/369126400.db2.gz	OJQLRUUWJWTFJQ-JTQLQIEISA-N	0	2	256.305	3.140	40	0		CGABLN
O=C(c1ccccc1)c1cc(F)c(Cl)cc1O	ZINC000071619023	260273425	/nfs/dbraw/zinc/27/34/25/260273425.db2.gz	DDHMCCRLAXGXQJ-UHFFFAOYSA-N	0	2	250.656	3.416	40	0		CGABLN
CN(C(=O)c1ccnc(Cc2cccc(F)c2)c1)C1CCC1	ZINC000257326051	190033998	/nfs/dbraw/zinc/03/39/98/190033998.db2.gz	WVOJFKITZWXSAJ-UHFFFAOYSA-N	0	2	298.361	3.436	40	0		CGABLN
CN(C(=O)c1ccc(Cc2ccccc2F)nc1)C1CCC1	ZINC000257323362	190034405	/nfs/dbraw/zinc/03/44/05/190034405.db2.gz	WJVVGZKHXBBURQ-UHFFFAOYSA-N	0	2	298.361	3.436	40	0		CGABLN
Cc1c[nH]c([C@H]2CCC[N@@H+](Cc3ccsc3)C2)[nH+]1	ZINC000257330723	377795157	/nfs/dbraw/zinc/79/51/57/377795157.db2.gz	XPPWJNYWVFTHQZ-ZDUSSCGKSA-N	0	2	261.394	3.159	40	0		CGABLN
CC(=O)[C@@H](Cc1ccc(Cl)nc1)C(=O)c1ccccc1	ZINC000408732659	380021980	/nfs/dbraw/zinc/02/19/80/380021980.db2.gz	TXRXYEUFYHJTPJ-CQSZACIVSA-N	0	2	287.746	3.366	40	0		CGABLN
CC(=O)C(Cc1ccc(Cl)nc1)=C(O)c1ccccc1	ZINC000408732659	380021987	/nfs/dbraw/zinc/02/19/87/380021987.db2.gz	TXRXYEUFYHJTPJ-CQSZACIVSA-N	0	2	287.746	3.366	40	0		CGABLN
CC(=O)[C@@H]1C(=O)c2ccccc2C[C@H]1c1ccccc1	ZINC000024717844	278225825	/nfs/dbraw/zinc/22/58/25/278225825.db2.gz	WQZRBTLIEQUHRL-IRXDYDNUSA-N	0	2	264.324	3.414	40	0		CGABLN
CC(=O)C1=C(O)c2ccccc2C[C@H]1c1ccccc1	ZINC000024717844	278225827	/nfs/dbraw/zinc/22/58/27/278225827.db2.gz	WQZRBTLIEQUHRL-IRXDYDNUSA-N	0	2	264.324	3.414	40	0		CGABLN
COc1cc(C)c(C[C@H]2SC(=O)NC2=O)cc1C(C)C	ZINC000008333865	344873432	/nfs/dbraw/zinc/87/34/32/344873432.db2.gz	SYPWWTQFKFCFIN-CYBMUJFWSA-N	0	2	293.388	3.021	40	0		CGABLN
COC(=O)C=C(O)c1ccc(Oc2ccccc2)cc1	ZINC000004269532	368539242	/nfs/dbraw/zinc/53/92/42/368539242.db2.gz	PEWIJFVUPQVCKD-UHFFFAOYSA-N	0	2	270.284	3.225	40	0		CGABLN
Cc1cccn2c(/C=C/C(=O)[O-])c(-c3ccccc3)[nH+]c12	ZINC000036083281	369007036	/nfs/dbraw/zinc/00/70/36/369007036.db2.gz	SOIMMRSMZUCEAO-MDZDMXLPSA-N	0	2	278.311	3.408	40	0		CGABLN
Cc1ccc(C)c(Nc2ccc([NH3+])cc2C(=O)[O-])c1	ZINC000037930459	369126313	/nfs/dbraw/zinc/12/63/13/369126313.db2.gz	FHHDEYJFAJDREE-UHFFFAOYSA-N	0	2	256.305	3.327	40	0		CGABLN
Cc1cccc(NS(=O)(=O)c2ccc(F)s2)c1C	ZINC000225386916	376306189	/nfs/dbraw/zinc/30/61/89/376306189.db2.gz	NWBIIBRHQBWOCA-UHFFFAOYSA-N	0	2	285.365	3.305	40	0		CGABLN
Nc1ccc(Sc2nc(C(F)(F)F)n[nH]2)c(Cl)c1	ZINC000078406691	177339014	/nfs/dbraw/zinc/33/90/14/177339014.db2.gz	BHKCTHYZZYMJLZ-UHFFFAOYSA-N	0	2	294.689	3.210	40	0		CGABLN
Cc1noc(C)c1S(=O)(=O)Nc1ccccc1C(C)C	ZINC000007056206	302844641	/nfs/dbraw/zinc/84/46/41/302844641.db2.gz	IOGAPLZLOQSFCD-UHFFFAOYSA-N	0	2	294.376	3.216	40	0		CGABLN
O=c1cc(Cc2ccccc2)[nH]n1-c1nc2ccccc2o1	ZINC000014607854	368683207	/nfs/dbraw/zinc/68/32/07/368683207.db2.gz	ASMIXMAWLYOBKZ-UHFFFAOYSA-N	0	2	291.310	3.310	40	0		CGABLN
CC(=O)[C@H]1C(=O)c2ccccc2C[C@@H]1c1ccccc1	ZINC000024717836	368834133	/nfs/dbraw/zinc/83/41/33/368834133.db2.gz	WQZRBTLIEQUHRL-IAGOWNOFSA-N	0	2	264.324	3.414	40	0		CGABLN
CC(=O)C1=C(O)c2ccccc2C[C@@H]1c1ccccc1	ZINC000024717836	368834135	/nfs/dbraw/zinc/83/41/35/368834135.db2.gz	WQZRBTLIEQUHRL-IAGOWNOFSA-N	0	2	264.324	3.414	40	0		CGABLN
CCc1c(C)nn2c1[nH]c(Cc1ccccc1F)cc2=O	ZINC000100776139	370283453	/nfs/dbraw/zinc/28/34/53/370283453.db2.gz	RFDRWVHNLVHURK-UHFFFAOYSA-N	0	2	285.322	3.036	40	0		CGABLN
CCc1c(C)[nH]n2c1nc(Cc1ccccc1F)cc2=O	ZINC000100776139	370283458	/nfs/dbraw/zinc/28/34/58/370283458.db2.gz	RFDRWVHNLVHURK-UHFFFAOYSA-N	0	2	285.322	3.036	40	0		CGABLN
Cc1cc2c(c(=O)n1Cc1ccncc1)C=C[C@@H](C(C)C)O2	ZINC000257326123	190034123	/nfs/dbraw/zinc/03/41/23/190034123.db2.gz	WVXKDGOVZSCLHE-INIZCTEOSA-N	0	2	296.370	3.030	40	0		CGABLN
CCc1cccc(C)c1NC(=O)CCc1n[nH]c(=S)o1	ZINC000006371718	170195349	/nfs/dbraw/zinc/19/53/49/170195349.db2.gz	RJUMRHZXXDWAHO-UHFFFAOYSA-N	0	2	291.376	3.174	40	0		CGABLN
CC(=O)C(Cc1ccccc1)=C(O)c1ccccc1	ZINC000031623481	368915371	/nfs/dbraw/zinc/91/53/71/368915371.db2.gz	WGQHQOTVVBJZRY-MRXNPFEDSA-N	0	2	252.313	3.317	40	0		CGABLN
O=C([O-])c1ccc(NCc2csc(C3CCC3)n2)[nH+]c1	ZINC000095093890	370175050	/nfs/dbraw/zinc/17/50/50/370175050.db2.gz	QNIPYGGSZBVBEN-UHFFFAOYSA-N	0	2	289.360	3.116	40	0		CGABLN
CC(=O)c1cc(Br)c(O)cc1C(F)(F)F	ZINC000258448617	346400905	/nfs/dbraw/zinc/40/09/05/346400905.db2.gz	CSEURRKPPPYGQV-UHFFFAOYSA-N	0	2	283.043	3.376	40	0		CGABLN
CCOc1ccccc1NC(=O)c1cnc(C2CC2)nc1	ZINC000222596974	189732360	/nfs/dbraw/zinc/73/23/60/189732360.db2.gz	MKZMENCMJKOIHB-UHFFFAOYSA-N	0	2	283.331	3.005	40	0		CGABLN
COc1ccc(NC(=O)[C@@]2(C)C[C@@H]3C=C[C@H]2C3)cc1	ZINC000000211895	368316868	/nfs/dbraw/zinc/31/68/68/368316868.db2.gz	NGAZVMWJWWFBFH-WQGACYEGSA-N	0	2	257.333	3.236	40	0		CGABLN
O=c1cc(Cc2ccccc2)[nH]n1-c1nc2ccccc2[nH]1	ZINC000014607926	368682448	/nfs/dbraw/zinc/68/24/48/368682448.db2.gz	YXSDNANCOSVKDL-UHFFFAOYSA-N	0	2	290.326	3.045	40	0		CGABLN
C[C@@H](Nc1ccc([NH3+])cc1C(=O)[O-])c1ccccc1	ZINC000037930214	369125971	/nfs/dbraw/zinc/12/59/71/369125971.db2.gz	OJQLRUUWJWTFJQ-SNVBAGLBSA-N	0	2	256.305	3.140	40	0		CGABLN
[NH3+]c1ccc(NCc2ccccc2Cl)c(C(=O)[O-])c1	ZINC000037930358	369126503	/nfs/dbraw/zinc/12/65/03/369126503.db2.gz	IVZCFPMKKDRAMU-UHFFFAOYSA-N	0	2	276.723	3.233	40	0		CGABLN
O=S1(=O)Nc2ccccc2N1c1ccccc1Cl	ZINC000071256271	369808339	/nfs/dbraw/zinc/80/83/39/369808339.db2.gz	XFTFRTBCWVCNSV-UHFFFAOYSA-N	0	2	280.736	3.148	40	0		CGABLN
Cc1ccc(C(=O)N2CCCC[C@@H]2c2n[nH]cc2C)s1	ZINC000257323822	190033964	/nfs/dbraw/zinc/03/39/64/190033964.db2.gz	WLYYPCROXVUBBO-GFCCVEGCSA-N	0	2	289.404	3.455	40	0		CGABLN
Cc1ccc(C(=O)N2CCCC[C@@H]2c2[nH]ncc2C)s1	ZINC000257323822	190033965	/nfs/dbraw/zinc/03/39/65/190033965.db2.gz	WLYYPCROXVUBBO-GFCCVEGCSA-N	0	2	289.404	3.455	40	0		CGABLN
CCc1ccc(NS(=O)(=O)c2ccc(F)s2)cc1	ZINC000225387227	376306328	/nfs/dbraw/zinc/30/63/28/376306328.db2.gz	CAGQHGPCBJTPDF-UHFFFAOYSA-N	0	2	285.365	3.250	40	0		CGABLN
CC(C)n1cc(C(=O)O)c(=O)c2cc(C(F)(F)F)ccc21	ZINC000040175548	174200861	/nfs/dbraw/zinc/20/08/61/174200861.db2.gz	YFYYVIYMXJASJY-UHFFFAOYSA-N	0	2	299.248	3.299	40	0		CGABLN
CC(C)c1[nH]c2ccc(S(=O)(=O)[O-])c3cccc([nH+]1)c23	ZINC000226249206	393014045	/nfs/dbraw/zinc/01/40/45/393014045.db2.gz	KNJGJFSCZMTPMO-UHFFFAOYSA-N	0	2	290.344	3.086	40	0		CGABLN
Cc1cc(Nc2ccccc2C(=O)[O-])nc(C(C)C)[nH+]1	ZINC000008702964	170347473	/nfs/dbraw/zinc/34/74/73/170347473.db2.gz	GAXCNHOGZTWMPT-UHFFFAOYSA-N	0	2	271.320	3.350	40	0		CGABLN
C[C@](O)(CC(=O)C=C(O)c1ccccc1)c1ccccc1	ZINC000102816183	370312100	/nfs/dbraw/zinc/31/21/00/370312100.db2.gz	LCVNXOXRFNAUTN-SFHVURJKSA-N	0	2	282.339	3.126	40	0		CGABLN
CCCn1c2cc(C)c(C)cc2[nH+]c1CCC(=O)[O-]	ZINC000225297353	376301854	/nfs/dbraw/zinc/30/18/54/376301854.db2.gz	FFUAOESEGKCCHI-UHFFFAOYSA-N	0	2	260.337	3.080	40	0		CGABLN
O=C([O-])c1ccc[nH+]c1N1CCC[C@H]1c1ccccc1	ZINC000006732260	304272253	/nfs/dbraw/zinc/27/22/53/304272253.db2.gz	PINOXEVUPOYFIX-AWEZNQCLSA-N	0	2	268.316	3.121	40	0		CGABLN
O=C(Nc1ccccc1Cl)c1cnc(C2CC2)nc1	ZINC000222594390	189732232	/nfs/dbraw/zinc/73/22/32/189732232.db2.gz	WVLJZXPRWSMBAQ-UHFFFAOYSA-N	0	2	273.723	3.260	40	0		CGABLN
Cc1ccc(Nc2nnc(-c3ccccc3)c(=O)[nH]2)cc1	ZINC000016806942	368721582	/nfs/dbraw/zinc/72/15/82/368721582.db2.gz	BRFXDHCTSXMYIO-UHFFFAOYSA-N	0	2	278.315	3.296	40	0		CGABLN
O=C(c1ccc(F)cc1)N1CCC(Cc2ccncc2)CC1	ZINC000257324673	190033944	/nfs/dbraw/zinc/03/39/44/190033944.db2.gz	WPQVNTPBQVFBLQ-UHFFFAOYSA-N	0	2	298.361	3.316	40	0		CGABLN
O=S(=O)(Nc1ccc2ncccc2c1)c1cccs1	ZINC000007360443	170279294	/nfs/dbraw/zinc/27/92/94/170279294.db2.gz	ODONLHOJVHJDJE-UHFFFAOYSA-N	0	2	290.369	3.097	40	0		CGABLN
CCc1nc(C[N@H+](C)Cc2ccc(C(=O)[O-])s2)cs1	ZINC000328434901	346491978	/nfs/dbraw/zinc/49/19/78/346491978.db2.gz	BSWBEGAPRZKRIC-UHFFFAOYSA-N	0	2	296.417	3.097	40	0		CGABLN
CCc1nc(C[N@@H+](C)Cc2ccc(C(=O)[O-])s2)cs1	ZINC000328434901	346491981	/nfs/dbraw/zinc/49/19/81/346491981.db2.gz	BSWBEGAPRZKRIC-UHFFFAOYSA-N	0	2	296.417	3.097	40	0		CGABLN
FC(F)(F)c1n[nH]c(SCc2ccccc2)n1	ZINC000012725889	368624565	/nfs/dbraw/zinc/62/45/65/368624565.db2.gz	ALLCAWAPJKLMOT-UHFFFAOYSA-N	0	2	259.256	3.116	40	0		CGABLN
CC1=NN(c2ccccc2)C(=O)[C@@H]1Cc1ccccc1	ZINC000100998731	370286098	/nfs/dbraw/zinc/28/60/98/370286098.db2.gz	RYGSWLNQJYEQQO-MRXNPFEDSA-N	0	2	264.328	3.268	40	0		CGABLN
CCCn1c2cc(C)c(C)cc2[nH+]c1CCCC(=O)[O-]	ZINC000225294844	376301832	/nfs/dbraw/zinc/30/18/32/376301832.db2.gz	JJHNOTPETZXGFH-UHFFFAOYSA-N	0	2	274.364	3.470	40	0		CGABLN
COc1ccc(C(=O)c2cc(Cl)ccc2O)cc1	ZINC000005720466	170132834	/nfs/dbraw/zinc/13/28/34/170132834.db2.gz	YYJLBRCYBRPUDT-UHFFFAOYSA-N	0	2	262.692	3.285	40	0		CGABLN
Clc1nc2c(ncnc2NCc2ccc(Cl)cc2)[nH]1	ZINC000001622160	368425216	/nfs/dbraw/zinc/42/52/16/368425216.db2.gz	XXFVUGLBJJXHLZ-UHFFFAOYSA-N	0	2	294.145	3.272	40	0		CGABLN
CC(C)Oc1cccc(NS(=O)(=O)c2cccs2)c1	ZINC000352974034	380061623	/nfs/dbraw/zinc/06/16/23/380061623.db2.gz	PBOHKXWNLNCMGK-UHFFFAOYSA-N	0	2	297.401	3.336	40	0		CGABLN
O=C([O-])c1ccc(N2CCC[C@H]2c2ccccc2)[nH+]c1	ZINC000006732262	304246709	/nfs/dbraw/zinc/24/67/09/304246709.db2.gz	KEFHBWLOLUMEGS-AWEZNQCLSA-N	0	2	268.316	3.121	40	0		CGABLN
N=c1[nH]nc(/C(=C/c2ccco2)c2ccccc2)s1	ZINC000408718061	260028013	/nfs/dbraw/zinc/02/80/13/260028013.db2.gz	GJYGNTZASTXLOY-FMIVXFBMSA-N	0	2	269.329	3.133	40	0		CGABLN
Oc1c(Br)cc(Cl)cc1-c1csnn1	ZINC000010231850	368578035	/nfs/dbraw/zinc/57/80/35/368578035.db2.gz	ZUTWJHLAOUPECJ-UHFFFAOYSA-N	0	2	291.557	3.327	40	0		CGABLN
C[C@H]1CCC[N@H+]([C@@H](C[NH3+])c2ccc(Cl)cc2)C1	ZINC000038860467	369147425	/nfs/dbraw/zinc/14/74/25/369147425.db2.gz	NJLPFISAWFGTMU-FZMZJTMJSA-N	0	2	252.789	3.072	40	0		CGABLN
C[C@@](O)(CC(=O)C=C(O)c1ccccc1)c1ccccc1	ZINC000102816181	370311989	/nfs/dbraw/zinc/31/19/89/370311989.db2.gz	LCVNXOXRFNAUTN-GOSISDBHSA-N	0	2	282.339	3.126	40	0		CGABLN
O=C(NC1CCCCC1)c1cccnc1-c1cncs1	ZINC000257323841	190034025	/nfs/dbraw/zinc/03/40/25/190034025.db2.gz	WMAQJOPQQCQQBL-UHFFFAOYSA-N	0	2	287.388	3.268	40	0		CGABLN
Oc1cc(F)cc(C(F)(F)F)c1Br	ZINC000169796813	397659835	/nfs/dbraw/zinc/65/98/35/397659835.db2.gz	DVYSUHZUJSNGJF-UHFFFAOYSA-N	0	2	258.996	3.313	40	0		CGABLN
COc1ccc(-c2cc(=O)c3c(C)cc(O)cc3o2)cc1	ZINC000001711027	295046191	/nfs/dbraw/zinc/04/61/91/295046191.db2.gz	MXUWRDXGCPTUKB-UHFFFAOYSA-N	0	2	282.295	3.483	40	0		CGABLN
COc1ccc(N2N=C(c3ccc(F)cc3)CC2=O)cc1	ZINC000009939687	170391497	/nfs/dbraw/zinc/39/14/97/170391497.db2.gz	SAVXXSIPPMGSOJ-UHFFFAOYSA-N	0	2	284.290	3.393	40	0		CGABLN
CC(C)n1cc(C(=O)O)c(=O)c2ccc(C(F)(F)F)cc21	ZINC000040164068	174196713	/nfs/dbraw/zinc/19/67/13/174196713.db2.gz	VZWZDXSLLSRLMS-UHFFFAOYSA-N	0	2	299.248	3.299	40	0		CGABLN