smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCn1c(C=CC=C2Oc3ccc(-c4ccccc4)cc3N2CC)[o+]c2ccc(-c3ccccc3)cc21	ZINC000012466764	521729998	/nfs/dbraw/zinc/72/99/98/521729998.db2.gz	KRPBHPUNSXWOFA-UHFFFAOYSA-N	1	0	485.607	7.848	3	10		JKCFRO
CCn1c2ccc(Cl)cc2[n+](-c2ccccc2)c1C=CC=C1N(C)c2ccccc2C1(C)C	ZINC000001920787	562924243	/nfs/dbraw/zinc/92/42/43/562924243.db2.gz	AOGKHZAXGNKOMP-UHFFFAOYSA-N	1	0	455.025	6.916	1	10		JKCFRO
COc1cc2c(cc1Br)CC[N@H+](C/C=C/c1ccc(N(C)C)cc1)C[C@@H]2c1ccccc1	ZINC000003810260	562928650	/nfs/dbraw/zinc/92/86/50/562928650.db2.gz	QFAQRVOFZAGAIX-DIJOXEGBSA-N	1	0	491.473	6.227	1	10		JKCFRO
Cc1ccc(C(=O)Nc2cccc(N3CCOCC3)c2)cc1-c1ccc2c(c1)onc2C1CC[NH2+]CC1	ZINC000003938229	562930255	/nfs/dbraw/zinc/93/02/55/562930255.db2.gz	UVUGBBNUQBSROH-UHFFFAOYSA-N	1	0	496.611	5.359	1	10	in-vitro	JKCFRO
Oc1cccc(N2CCc3cc(O)ccc3[C@H]2c2ccc(N3CC[NH+](C4CCCCC4)CC3)cc2)c1	ZINC000013607760	562979022	/nfs/dbraw/zinc/97/90/22/562979022.db2.gz	NYTXFAONXOFVQE-WJOKGBTCSA-N	1	0	483.656	5.705	1	10		JKCFRO
CC(C)C[NH+]1CCN(c2ccc([C@H]3c4ccc(O)cc4CCN3c3cccc(O)c3)cc2)CC1	ZINC000013607746	562979056	/nfs/dbraw/zinc/97/90/56/562979056.db2.gz	KOYKOWFMIFLPJS-LJAQVGFWSA-N	1	0	457.618	5.028	1	10		JKCFRO
CC1(CCCC[NH+]2CCOCC2)COC(c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)OC1	ZINC000013755453	562988453	/nfs/dbraw/zinc/98/84/53/562988453.db2.gz	BNLWYTFABGODBZ-UHFFFAOYSA-N	1	0	461.606	5.298	1	10		JKCFRO
COc1ccc([C@H]2Sc3ccc(Cl)cc3-n3c(C[NH+](C)C)ccc3[C@H]2OC(C)=O)cc1	ZINC000013757077	562988844	/nfs/dbraw/zinc/98/88/44/562988844.db2.gz	VEDSMTGXXDIVMG-DNQXCXABSA-N	1	0	456.995	5.652	1	10		JKCFRO
CC[N@@H+]1CCc2c(Br)ccc(O)c2[C@H]1Cc1cc(OC)ccc1Br	ZINC000013805178	562995120	/nfs/dbraw/zinc/99/51/20/562995120.db2.gz	OIDAOTIYTAARMN-QGZVFWFLSA-N	1	0	455.190	5.088	1	10		JKCFRO
CC[N@@H+]1CCc2c(Br)ccc(O)c2[C@@H]1Cc1cc(OC)ccc1Br	ZINC000013805176	562995197	/nfs/dbraw/zinc/99/51/97/562995197.db2.gz	OIDAOTIYTAARMN-KRWDZBQOSA-N	1	0	455.190	5.088	1	10		JKCFRO
CCc1[nH+]c(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(=O)C(C)C)Cc2ccccc2)c1	ZINC000013863487	563003474	/nfs/dbraw/zinc/00/34/74/563003474.db2.gz	NGJTWMLGMSPEFY-QNEJGDQOSA-N	1	0	496.015	5.224	1	10		JKCFRO
COc1cccc(C[N@@H+]2CCC[C@@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)c1O	ZINC000020598460	563016233	/nfs/dbraw/zinc/01/62/33/563016233.db2.gz	KIPQVXSHESCJAB-JOCHJYFZSA-N	1	0	452.558	5.299	1	10		JKCFRO
CCCCCC(=O)N(c1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1)S(C)(=O)=O	ZINC000026837280	563036618	/nfs/dbraw/zinc/03/66/18/563036618.db2.gz	YBTBEGDYKPMCQZ-UHFFFAOYSA-N	1	0	461.587	6.005	1	10		JKCFRO
CCCCCCC(=O)N(c1ccc(Nc2c3ccccc3[nH+]c3cc(N)ccc32)cc1)S(C)(=O)=O	ZINC000026836714	563036652	/nfs/dbraw/zinc/03/66/52/563036652.db2.gz	AOTGAOATANPWSW-UHFFFAOYSA-N	1	0	490.629	5.977	1	10		JKCFRO
CCC(=O)N(c1ccc(Nc2c3ccccc3[nH+]c3c(C)cccc23)c(OC)c1)S(C)(=O)=O	ZINC000026837821	563036655	/nfs/dbraw/zinc/03/66/55/563036655.db2.gz	UJGIHJZSCMQKOC-UHFFFAOYSA-N	1	0	463.559	5.151	1	10		JKCFRO
CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccc(NC(=O)c4ccccc4)cc32)cc1	ZINC000026842228	563036827	/nfs/dbraw/zinc/03/68/27/563036827.db2.gz	XEJCBAFWLRFDAD-UHFFFAOYSA-N	1	0	482.565	5.755	1	10		JKCFRO
Cc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3cc(N)c(Br)cc3[nH+]c12	ZINC000026841764	563036839	/nfs/dbraw/zinc/03/68/39/563036839.db2.gz	XHOHPXNKBWOITD-UHFFFAOYSA-N	1	0	471.380	5.156	1	10		JKCFRO
CCCC(=O)N(c1ccc(Nc2c3ccccc3[nH+]c3c(C)cccc23)c(OC)c1)S(C)(=O)=O	ZINC000026843378	563036903	/nfs/dbraw/zinc/03/69/03/563036903.db2.gz	QAJYGKIEXXULPF-UHFFFAOYSA-N	1	0	477.586	5.541	1	10		JKCFRO
Cc1cccc2c(Nc3ccc(NS(=O)(=O)c4ccc(N)cc4)cc3)c3ccc(Cl)cc3[nH+]c12	ZINC000026842241	563036924	/nfs/dbraw/zinc/03/69/24/563036924.db2.gz	BWBLQLLMSSATES-UHFFFAOYSA-N	1	0	489.000	6.476	1	10		JKCFRO
CCS(=O)(=O)Nc1ccc(Nc2c3ccc(N)cc3[nH+]c3c(C)c(C)ccc23)c(OC)c1	ZINC000026843800	563037016	/nfs/dbraw/zinc/03/70/16/563037016.db2.gz	GJINGQJEMQDVPW-UHFFFAOYSA-N	1	0	450.564	5.101	1	10		JKCFRO
COc1cc(NS(=O)(=O)c2ccc(N)cc2)ccc1Nc1c2ccccc2[nH+]c2c(C)cccc12	ZINC000026846499	563037084	/nfs/dbraw/zinc/03/70/84/563037084.db2.gz	XGFCKJQTOWLCGI-UHFFFAOYSA-N	1	0	484.581	5.832	1	10		JKCFRO
CS(=O)(=O)Nc1ccc(NC(=O)Nc2ccc(Nc3c4ccccc4[nH+]c4ccccc43)cc2)cc1	ZINC000026935739	563037454	/nfs/dbraw/zinc/03/74/54/563037454.db2.gz	KXEORRSEHQLIEB-UHFFFAOYSA-N	1	0	497.580	6.147	1	10		JKCFRO
Nc1ccc(S(=O)(=O)Nc2ccc(Nc3c4ccccc4[nH+]c4cc(Cl)ccc43)cc2)cc1	ZINC000026938662	563037694	/nfs/dbraw/zinc/03/76/94/563037694.db2.gz	MDEOIKOZFKQIOM-UHFFFAOYSA-N	1	0	474.973	6.168	1	10		JKCFRO
COc1ccc2[nH+]c3cc(Cl)ccc3c(Nc3ccc(NS(C)(=O)=O)cc3OC)c2c1	ZINC000026941405	563037751	/nfs/dbraw/zinc/03/77/51/563037751.db2.gz	SJYLUALWWVEWRG-UHFFFAOYSA-N	1	0	457.939	5.174	1	10		JKCFRO
CSc1nc(CO)c(CO)n1CCCc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1	ZINC000027525461	563045473	/nfs/dbraw/zinc/04/54/73/563045473.db2.gz	QIQYXVWFCQPUBV-UHFFFAOYSA-N	1	0	484.625	5.667	1	10		JKCFRO
CN(C)c1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cc(Br)ccc21	ZINC000027731513	563050670	/nfs/dbraw/zinc/05/06/70/563050670.db2.gz	PPQQSZUFYWVEQS-UHFFFAOYSA-N	1	0	485.407	5.332	1	10		JKCFRO
Cc1cccc2c(Nc3ccc(NS(=O)(=O)c4ccc(N)cc4)cc3)c3ccccc3[nH+]c12	ZINC000028005889	563054511	/nfs/dbraw/zinc/05/45/11/563054511.db2.gz	UOZHJEJNGRXZMR-UHFFFAOYSA-N	1	0	454.555	5.823	1	10		JKCFRO
CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2c(F)cccc2F)c1O	ZINC000028011585	563054746	/nfs/dbraw/zinc/05/47/46/563054746.db2.gz	JZISEFRATBTTJW-UHFFFAOYSA-N	1	0	467.947	7.124	1	10		JKCFRO
CC[C@H](C)[NH2+]Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccc(Cl)cc2)c1O	ZINC000028014454	563054986	/nfs/dbraw/zinc/05/49/86/563054986.db2.gz	UJMTZYHYSSPHTO-INIZCTEOSA-N	1	0	482.411	6.784	1	10		JKCFRO
CC[NH+](CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2cccc3ccccc32)c1O	ZINC000028014478	563055002	/nfs/dbraw/zinc/05/50/02/563055002.db2.gz	NSDXJTFUICPXEB-UHFFFAOYSA-N	1	0	498.026	7.238	1	10		JKCFRO
CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2ccccc2OC)c1O	ZINC000028019438	563055256	/nfs/dbraw/zinc/05/52/56/563055256.db2.gz	VFHHIVLGWBASTM-UHFFFAOYSA-N	1	0	461.993	6.855	1	10		JKCFRO
CC[C@@H](C)[N@H+](C)CC[C@@]1(c2ccc(F)cc2)C(=O)c2cc(OC)c(Cl)c(Cl)c2C1=O	ZINC000028570287	563070693	/nfs/dbraw/zinc/07/06/93/563070693.db2.gz	XNDSHIYZGZDYEB-JCQPUDPBSA-N	1	0	452.353	5.579	1	10		JKCFRO
CC[NH+](CC)CCCOc1ccc(-c2nc3c(ccc4c3C(=O)c3ccccc3C4=O)[nH]2)cc1	ZINC000028643342	563073060	/nfs/dbraw/zinc/07/30/60/563073060.db2.gz	QRBRRHSPNJDMDT-UHFFFAOYSA-N	1	0	453.542	5.116	1	10		JKCFRO
Cc1cc(Nc2ccc(O)c(C[NH+]3CCCC3)c2)nc(Nc2nc3cc(Cl)c(Cl)cc3[nH]2)n1	ZINC000028759722	563078046	/nfs/dbraw/zinc/07/80/46/563078046.db2.gz	RGBVZOSQYCWESU-UHFFFAOYSA-N	1	0	484.391	5.757	1	10		JKCFRO
CNc1cc(NC(=O)OC)ccc1Nc1c2ccccc2[nH+]c2cc(I)ccc21	ZINC000029332965	563100643	/nfs/dbraw/zinc/10/06/43/563100643.db2.gz	MFRKNLSMYJWFHX-UHFFFAOYSA-N	1	0	498.324	5.956	1	10		JKCFRO
CC(C)(C)[NH2+]Cc1c(O)cc(Nc2ccnc3cc(Cl)ccc32)cc1-c1ccc(C(F)(F)F)cc1	ZINC000035259261	563119631	/nfs/dbraw/zinc/11/96/31/563119631.db2.gz	AFALSMYUVKDYKE-UHFFFAOYSA-N	1	0	499.964	7.911	1	10		JKCFRO
O=C(NCc1ccc(Cl)cc1O)C1CC[NH+](Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1	ZINC000035851419	563120888	/nfs/dbraw/zinc/12/08/88/563120888.db2.gz	HNKPRPIHOBAVIG-UHFFFAOYSA-N	1	0	491.941	5.384	1	10		JKCFRO
COc1cccc2c(-c3cc(Br)c4c(c3O)[C@@H](C)[NH2+][C@H](C)C4)c(C)cc(OC)c12	ZINC000039145271	563136262	/nfs/dbraw/zinc/13/62/62/563136262.db2.gz	ODXXMDWIJYWOAK-ZIAGYGMSSA-N	1	0	456.380	5.896	1	10		JKCFRO
COc1ccc2c(c1)[C@]1(Cc3ccccc3)CC[N@@H+](Cc3ccccc3)[C@@H]1N2Cc1ccccc1	ZINC000040378985	563137080	/nfs/dbraw/zinc/13/70/80/563137080.db2.gz	WGUGCNCYMARFHZ-ROJLCIKYSA-N	1	0	460.621	6.428	1	10		JKCFRO
CN(C)c1ccc(C[NH+]2CCC(NC(=O)c3ccc(-c4cccc(C(F)(F)F)c4)s3)CC2)cc1	ZINC000045189292	563175193	/nfs/dbraw/zinc/17/51/93/563175193.db2.gz	KERSMJAUCPOILR-UHFFFAOYSA-N	1	0	487.591	5.894	1	10		JKCFRO
Oc1ccccc1C[NH2+]Cc1ccc(-c2cnc(N3CCC[C@H](c4ccccc4)C3)nc2)cc1	ZINC000045189739	563175293	/nfs/dbraw/zinc/17/52/93/563175293.db2.gz	UPHCQMNFOMSWDY-SANMLTNESA-N	1	0	450.586	5.523	1	10		JKCFRO
COc1cccc(C[NH+]2CCC(CCO[C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1O	ZINC000045303050	563186982	/nfs/dbraw/zinc/18/69/82/563186982.db2.gz	ZWYITANMPONUQY-MUUNZHRXSA-N	1	0	466.021	6.463	1	10		JKCFRO
Oc1ccc(Nc2ccnc3cc(Cl)ccc32)cc1C[NH+]1CCN(c2cccs2)CC1	ZINC000045320014	563187920	/nfs/dbraw/zinc/18/79/20/563187920.db2.gz	FFFDZPTWUWYQNG-UHFFFAOYSA-N	1	0	450.995	5.721	1	10		JKCFRO
O[C@H](COc1ccc2c(c1)CCCN2Cc1ccccc1)C[NH+]1CCC(Cc2ccccc2)CC1	ZINC000045484849	563195489	/nfs/dbraw/zinc/19/54/89/563195489.db2.gz	VPMWQOKKWCSVRV-LJAQVGFWSA-N	1	0	470.657	5.334	1	10		JKCFRO
CC(=O)c1ccc(N2CC[NH+](Cc3cc(-c4ccnc5cc(Cl)ccc54)ccc3O)CC2)cc1	ZINC000053166836	563205135	/nfs/dbraw/zinc/20/51/35/563205135.db2.gz	MRGPUJBIFREFAW-UHFFFAOYSA-N	1	0	471.988	5.786	1	10		JKCFRO
CN(C)c1ccc(/C=C/C[N@@H+]2CCc3cc(Br)c(O)cc3[C@H](c3ccccc3)C2)cc1	ZINC000001541362	562920902	/nfs/dbraw/zinc/92/09/02/562920902.db2.gz	QYRKSUHOUAAAQR-NPJCXYKHSA-N	1	0	477.446	5.924	1	10		JKCFRO
CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc(NC(C)=O)ccc32)cc1	ZINC000002004683	562924411	/nfs/dbraw/zinc/92/44/11/562924411.db2.gz	LFOIUTFFTRKVSX-UHFFFAOYSA-N	1	0	462.575	5.632	1	10		JKCFRO
O=C1NCc2c(-c3ccc(F)cc3F)cc(N3CC[NH2+]CC3)cc2N1c1c(Cl)cccc1Cl	ZINC000012502758	562960397	/nfs/dbraw/zinc/96/03/97/562960397.db2.gz	YAWZIQKDHQIHOS-UHFFFAOYSA-N	1	0	489.353	5.710	1	10	in-vivo	JKCFRO
CCn1c2cc3ccccc3cc2[n+]2c1/C(=C/C=C1/N(C)c3ccc4ccccc4c3C1(C)C)C[C@H]2C	ZINC000013452999	562964927	/nfs/dbraw/zinc/96/49/27/562964927.db2.gz	UFRPUYSLZOUQAW-JOCHJYFZSA-N	1	0	484.667	7.915	1	10		JKCFRO
CCN(CC)c1ccc([C@@H](C[NH+]2CCCC2)n2cccc(-c3ccc(C(F)(F)F)cc3)c2=O)cc1	ZINC000013488443	562968272	/nfs/dbraw/zinc/96/82/72/562968272.db2.gz	XPGJLLTWODTDLV-AREMUKBSSA-N	1	0	483.578	6.066	1	10		JKCFRO
CC(C)[NH+]1CCN(c2ccc(C3=C[C@]4(CCc5cc(O)ccc54)c4ccc(O)cc43)cc2)CC1	ZINC000013587763	562977384	/nfs/dbraw/zinc/97/73/84/562977384.db2.gz	XBWMRXMRRVBWML-PMERELPUSA-N	1	0	452.598	5.306	1	10		JKCFRO
Oc1cccc(N2CCc3cc(O)ccc3[C@H]2c2ccc(N3CC[NH+](C4CCCC4)CC3)cc2)c1	ZINC000013607757	562979027	/nfs/dbraw/zinc/97/90/27/562979027.db2.gz	JJRHZGGFNFBSQM-SSEXGKCCSA-N	1	0	469.629	5.315	1	10		JKCFRO
Oc1cccc(N2CCc3cc(O)ccc3[C@@H]2c2ccc(N3CC[NH+](C4CCCC4)CC3)cc2)c1	ZINC000013607755	562979030	/nfs/dbraw/zinc/97/90/30/562979030.db2.gz	JJRHZGGFNFBSQM-PMERELPUSA-N	1	0	469.629	5.315	1	10		JKCFRO
COc1ccc2c(c1)CC[C@H]1C[N@@H+](CCC3CCC(NC(=O)c4ccc5ccccc5c4)CC3)CCN21	ZINC000013643301	562980408	/nfs/dbraw/zinc/98/04/08/562980408.db2.gz	PTRAWPOMIAVCDX-XMJNPIQJSA-N	1	0	497.683	5.664	1	10		JKCFRO
Cc1cc(N2C[C@@H](C)[NH2+][C@@H](C)C2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12	ZINC000013671963	562982636	/nfs/dbraw/zinc/98/26/36/562982636.db2.gz	DVNOJAJYFIOGBD-SEKNRTTHSA-N	1	0	484.522	5.280	1	10		JKCFRO
COc1ccc([C@@H]2Sc3cc(Cl)ccc3-n3c(C[NH+](C)C)ccc3[C@@H]2OC(C)=O)cc1	ZINC000013760869	562989566	/nfs/dbraw/zinc/98/95/66/562989566.db2.gz	OSISQQVSAMPYEA-ZEQRLZLVSA-N	1	0	456.995	5.652	1	10		JKCFRO
COc1ccc(N2CC[NH+](CC[C@@H](Oc3ccc(C(F)(F)F)cc3)c3ccccc3)CC2)cc1	ZINC000013861716	563002615	/nfs/dbraw/zinc/00/26/15/563002615.db2.gz	LDDSHOSYEDBQET-AREMUKBSSA-N	1	0	470.535	6.046	1	10		JKCFRO
COc1cccc(C[N@@H+]2CCC[C@@H](c3nc(-c4ccncc4)ncc3-c3ccccc3C)C2)c1O	ZINC000023128759	563019953	/nfs/dbraw/zinc/01/99/53/563019953.db2.gz	VBXPTWDKXGYYSJ-JOCHJYFZSA-N	1	0	466.585	5.608	1	10		JKCFRO
COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCCCCCNC(=O)NCc3ccccc3)c2c1	ZINC000026577967	563030903	/nfs/dbraw/zinc/03/09/03/563030903.db2.gz	CPTHCANXNYSVCK-UHFFFAOYSA-N	1	0	491.035	6.522	1	10		JKCFRO
CCCCCCN(CCCCCC)c1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1	ZINC000026579324	563031182	/nfs/dbraw/zinc/03/11/82/563031182.db2.gz	UNLGISUJJNRJML-UHFFFAOYSA-N	1	0	453.674	9.099	1	10		JKCFRO
CCCCCC(=O)N(c1ccc(Nc2c3ccccc3[nH+]c3cc(N)ccc32)cc1)S(C)(=O)=O	ZINC000026836716	563036622	/nfs/dbraw/zinc/03/66/22/563036622.db2.gz	XBHBLRAKSJVXGJ-UHFFFAOYSA-N	1	0	476.602	5.587	1	10		JKCFRO
CC(=O)Nc1ccc2c(c1)[nH+]c1ccccc1c2Nc1ccc(N(C(=O)C(C)C)S(C)(=O)=O)cc1	ZINC000026840997	563036790	/nfs/dbraw/zinc/03/67/90/563036790.db2.gz	ADIVXZBWEZXVMW-UHFFFAOYSA-N	1	0	490.585	5.039	1	10		JKCFRO
Nc1ccc(S(=O)(=O)Nc2ccc(Nc3c4ccccc4[nH+]c4cc(N)ccc43)cc2)cc1	ZINC000026852080	563037384	/nfs/dbraw/zinc/03/73/84/563037384.db2.gz	OQURUVDDHAECKP-UHFFFAOYSA-N	1	0	455.543	5.097	1	10		JKCFRO
COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cc(C(F)(F)F)ccc21	ZINC000026938180	563037570	/nfs/dbraw/zinc/03/75/70/563037570.db2.gz	XHBMXGZTFHERDB-UHFFFAOYSA-N	1	0	461.465	5.531	1	10		JKCFRO
CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2cccc(C(F)(F)F)c2)c1O	ZINC000028006042	563054529	/nfs/dbraw/zinc/05/45/29/563054529.db2.gz	OAPHSUWKCTYWOL-UHFFFAOYSA-N	1	0	499.964	7.865	1	10		JKCFRO
CC[C@H](C)[NH2+]Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2ccc(Cl)cc2)c1O	ZINC000028006281	563054586	/nfs/dbraw/zinc/05/45/86/563054586.db2.gz	WJXGIFLUCHAHBG-INIZCTEOSA-N	1	0	466.412	7.546	1	10		JKCFRO
CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2ccc(SC)cc2)c1O	ZINC000028009126	563054642	/nfs/dbraw/zinc/05/46/42/563054642.db2.gz	ZPSYCPDUMSLONK-UHFFFAOYSA-N	1	0	478.061	7.568	1	10		JKCFRO
CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2ccccc2C(F)(F)F)c1O	ZINC000028008848	563054692	/nfs/dbraw/zinc/05/46/92/563054692.db2.gz	KWZUNCQOLMOKOU-UHFFFAOYSA-N	1	0	499.964	7.865	1	10		JKCFRO
CC(C)(C)[NH2+]Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccc(Cl)cc2)c1O	ZINC000028011270	563054787	/nfs/dbraw/zinc/05/47/87/563054787.db2.gz	AAHZFOQJISMHSA-UHFFFAOYSA-N	1	0	482.411	6.784	1	10		JKCFRO
CC[C@@H](C)[NH2+]Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccc(Cl)cc2)c1O	ZINC000028014449	563054949	/nfs/dbraw/zinc/05/49/49/563054949.db2.gz	UJMTZYHYSSPHTO-MRXNPFEDSA-N	1	0	482.411	6.784	1	10		JKCFRO
CC[C@@H](C)[N@H+](C)CC[C@]1(c2ccc(F)cc2)C(=O)c2cc(OC)c(Cl)c(Cl)c2C1=O	ZINC000028570288	563070706	/nfs/dbraw/zinc/07/07/06/563070706.db2.gz	XNDSHIYZGZDYEB-ZLOXQWCVSA-N	1	0	452.353	5.579	1	10		JKCFRO
COc1ccc2c(c1)[C@@]1(Cc3ccccc3)CC[N@@H+](Cc3ccccc3)[C@@H]1N2Cc1ccccc1	ZINC000040378986	563137067	/nfs/dbraw/zinc/13/70/67/563137067.db2.gz	WGUGCNCYMARFHZ-ZWXJPIIXSA-N	1	0	460.621	6.428	1	10		JKCFRO
CN(C)c1ccc(/C=C/CN2CC[NH+](CCCCn3c4ccccc4c4ccccc43)CC2)cc1	ZINC000040428847	563143249	/nfs/dbraw/zinc/14/32/49/563143249.db2.gz	JJLQAIXDBJWWJZ-MDZDMXLPSA-N	1	0	466.673	5.972	1	10		JKCFRO
COc1ccc(C(OCC[NH2+]Cc2ccccc2O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1	ZINC000040914725	563155277	/nfs/dbraw/zinc/15/52/77/563155277.db2.gz	ANIYXLFRLIXJHK-UHFFFAOYSA-N	1	0	499.607	5.516	1	10		JKCFRO
CN(C)c1ccc(C[N@@H+]2CC[C@@H](CNC(=O)c3cc(-c4ccccc4Cl)cs3)C2)cc1	ZINC000045193340	563176667	/nfs/dbraw/zinc/17/66/67/563176667.db2.gz	MUTDFYARUANMCX-IBGZPJMESA-N	1	0	454.039	5.386	1	10		JKCFRO
CN(C)c1ccc(C[N@@H+]2CCCC[C@@H](NC(=O)c3cc(-c4ccccc4Cl)cs3)C2)cc1	ZINC000045201483	563178144	/nfs/dbraw/zinc/17/81/44/563178144.db2.gz	DJVRJXHKZLPILB-OAQYLSRUSA-N	1	0	468.066	5.919	1	10		JKCFRO
Oc1ccc(Cl)cc1C[NH+]1CCC(CCO[C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1	ZINC000045230787	563181205	/nfs/dbraw/zinc/18/12/05/563181205.db2.gz	YDRLXFKXZJHQFF-MHZLTWQESA-N	1	0	470.440	7.107	1	10		JKCFRO
CCN(CCNC(=[NH2+])Nc1ccccc1)Cc1cc(Nc2ccnc3cc(Cl)ccc32)ccc1O	ZINC000045285859	563183862	/nfs/dbraw/zinc/18/38/62/563183862.db2.gz	QLVVQHFYCUPFFB-UHFFFAOYSA-N	1	0	489.023	5.796	1	10		JKCFRO
Oc1ccc(Cl)cc1C[N@@H+]1CCC[C@H](COC(c2ccc(F)cc2)c2ccc(F)cc2)C1	ZINC000045323374	563188907	/nfs/dbraw/zinc/18/89/07/563188907.db2.gz	HFNIGVRJXHFEMY-SFHVURJKSA-N	1	0	457.948	6.342	1	10		JKCFRO
C[C@H](c1ccccc1)[NH+]1CCN(c2c3[nH]c(-c4ccc(N(C)C)cc4)nc3ncc2Cl)CC1	ZINC000049037081	563199077	/nfs/dbraw/zinc/19/90/77/563199077.db2.gz	BMJCQIUKICOIHH-GOSISDBHSA-N	1	0	461.013	5.228	1	10		JKCFRO
CCCCCCNc1ccc(Nc2c3ccc(Cl)cc3[nH+]c3ccc(OC)cc32)cc1OC	ZINC000053151296	563205092	/nfs/dbraw/zinc/20/50/92/563205092.db2.gz	RXMGQNSUTKOJFE-UHFFFAOYSA-N	1	0	464.009	7.794	1	10		JKCFRO
CC(C)CC(=O)O[C@H]1[C@@H]([NH+]2CCCCC2)c2c(O)c(/C=C\C(=O)N3CCCCC3)ccc2OC1(C)C	ZINC000033246151	519608896	/nfs/dbraw/zinc/60/88/96/519608896.db2.gz	IVCDQEWYXBNGOX-DCHBGAPASA-N	1	0	498.664	5.074	1	10		JKCFRO
CCCC[C@@H]1CC[C@](CCc2cc(C[NH2+]C)c(O)c(OC3CCCC3)c2)(OC(C)=O)C[C@H]1O	ZINC000085627545	560068822	/nfs/dbraw/zinc/06/88/22/560068822.db2.gz	GTCPZWOWICNBTE-DBTWGZIYSA-N	1	0	461.643	5.019	1	10	biogenic,in-vitro	JKCFRO
CN(C)c1ccc(/C=C/C[N@@H+]2CCc3cc(Br)c(O)cc3[C@@H](c3ccccc3)C2)cc1	ZINC000003810258	562928703	/nfs/dbraw/zinc/92/87/03/562928703.db2.gz	QYRKSUHOUAAAQR-ZHBSTKLQSA-N	1	0	477.446	5.924	1	10		JKCFRO
COc1ccc([C@@H]2Sc3ccc(Cl)cc3-n3c(C[NH+](C)C)ccc3[C@@H]2OC(C)=O)cc1	ZINC000003826232	562929417	/nfs/dbraw/zinc/92/94/17/562929417.db2.gz	VEDSMTGXXDIVMG-ZEQRLZLVSA-N	1	0	456.995	5.652	1	10		JKCFRO
CC(C)=CCN(c1ccc(OCc2ccccc2)cc1)C1CCN(C(=O)[C@@H]([NH3+])CC(C)C)CC1	ZINC000003922107	562929839	/nfs/dbraw/zinc/92/98/39/562929839.db2.gz	SQIXRXHMHVGSSD-NDEPHWFRSA-N	1	0	463.666	5.403	1	10		JKCFRO
COc1ccc([C@@H]2Sc3c(Cl)cccc3-n3c(C[NH+](C)C)ccc3[C@@H]2OC(C)=O)cc1	ZINC000013760868	562989570	/nfs/dbraw/zinc/98/95/70/562989570.db2.gz	FCWZZAMGWBLKIS-GOTSBHOMSA-N	1	0	456.995	5.652	1	10		JKCFRO
COc1ccc(N2CC[NH+](CCCC(=O)N[C@H]3c4ccccc4SC[C@@H]4CCCC[C@H]43)CC2)cc1	ZINC000013820078	562997346	/nfs/dbraw/zinc/99/73/46/562997346.db2.gz	XGYXEAZCSJNBCI-OMRWSRCMSA-N	1	0	493.717	5.367	1	10		JKCFRO
Oc1ccc(-c2ccccc2)cc1CN1CC[NH+](Cc2cc(-c3ccccc3)ccc2O)CC1	ZINC000022465568	563017073	/nfs/dbraw/zinc/01/70/73/563017073.db2.gz	HMKBBOBHIWVVOD-UHFFFAOYSA-N	1	0	450.582	5.750	1	10		JKCFRO
COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCCCNC(=O)NCc3ccccc3)c2c1	ZINC000026639486	563031464	/nfs/dbraw/zinc/03/14/64/563031464.db2.gz	VOJJALWPBFBLQW-UHFFFAOYSA-N	1	0	462.981	5.742	1	10		JKCFRO
[NH3+]CCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc32)cc1	ZINC000026839927	563036701	/nfs/dbraw/zinc/03/67/01/563036701.db2.gz	GCEVOFSXEMZQKP-UHFFFAOYSA-N	1	0	493.589	5.301	1	10		JKCFRO
CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3c(NC(C)=O)cccc23)c(OC)c1	ZINC000026841606	563036787	/nfs/dbraw/zinc/03/67/87/563036787.db2.gz	ZMCARXCFFVAZAG-UHFFFAOYSA-N	1	0	478.574	5.250	1	10		JKCFRO
CCOC(=O)N1CCN(C(=O)Nc2ccc(Nc3c4ccccc4[nH+]c4ccccc43)cc2)CC1	ZINC000026840506	563036835	/nfs/dbraw/zinc/03/68/35/563036835.db2.gz	HAWUOFBMZAVKLS-UHFFFAOYSA-N	1	0	469.545	5.438	1	10		JKCFRO
CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc(NC(C)=O)ccc32)c(OC)c1	ZINC000026848486	563037227	/nfs/dbraw/zinc/03/72/27/563037227.db2.gz	YCHGIIYNGDBDHM-UHFFFAOYSA-N	1	0	492.601	5.640	1	10		JKCFRO
[NH3+][C@@H](Cc1ccc(NC(=O)Nc2ccc(Nc3c4ccccc4[nH+]c4ccccc43)cc2)cc1)C(=O)[O-]	ZINC000026851015	563037315	/nfs/dbraw/zinc/03/73/15/563037315.db2.gz	OETJISKEAGWEPJ-DEOSSOPVSA-N	1	0	491.551	5.730	1	10		JKCFRO
CCN(CC)/N=N/c1ccc2c(c1)[nH+]c1ccccc1c2Nc1ccc(NS(C)(=O)=O)cc1	ZINC000026935937	563037481	/nfs/dbraw/zinc/03/74/81/563037481.db2.gz	XWQDCUYRPQUYHV-ORIPQNMZSA-N	1	0	462.579	5.844	1	10		JKCFRO
CCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)c(NC)c1	ZINC000027196711	563041198	/nfs/dbraw/zinc/04/11/98/563041198.db2.gz	ZNXOMNXVPRWMGM-UHFFFAOYSA-N	1	0	462.619	6.495	1	10		JKCFRO
CC[NH+](CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccc(Cl)cc2)c1O	ZINC000028007470	563054544	/nfs/dbraw/zinc/05/45/44/563054544.db2.gz	KVESTPYXXNDZDI-UHFFFAOYSA-N	1	0	482.411	6.738	1	10		JKCFRO
C[NH+](C)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccc(Cl)cc2)c1O	ZINC000028006327	563054612	/nfs/dbraw/zinc/05/46/12/563054612.db2.gz	VBYSQILLJTVPFS-UHFFFAOYSA-N	1	0	454.357	5.958	1	10		JKCFRO
CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2cccc(Cl)c2)c1O	ZINC000028010878	563054812	/nfs/dbraw/zinc/05/48/12/563054812.db2.gz	BEDMUOYXMBXTDC-UHFFFAOYSA-N	1	0	466.412	7.500	1	10		JKCFRO
CC[NH+](CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccc(OC)cc2)c1O	ZINC000028015176	563055060	/nfs/dbraw/zinc/05/50/60/563055060.db2.gz	RIYUEXJNWCEPNE-UHFFFAOYSA-N	1	0	477.992	6.093	1	10		JKCFRO
CC[NH+](CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccc(SC)cc2)c1O	ZINC000028019074	563055126	/nfs/dbraw/zinc/05/51/26/563055126.db2.gz	NMEVQQCIOFHGCN-UHFFFAOYSA-N	1	0	494.060	6.807	1	10		JKCFRO
CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2ccc(OC)c(OC)c2)c1O	ZINC000028020506	563055240	/nfs/dbraw/zinc/05/52/40/563055240.db2.gz	CJXGCHWYFMUOJZ-UHFFFAOYSA-N	1	0	492.019	6.863	1	10		JKCFRO
CC[NH+](CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccc(F)cc2)c1O	ZINC000028019545	563055249	/nfs/dbraw/zinc/05/52/49/563055249.db2.gz	RPYDUDPARSMJJP-UHFFFAOYSA-N	1	0	465.956	6.224	1	10		JKCFRO
CNc1cc(NC(=O)OC)ccc1Nc1c2ccc(Br)cc2[nH+]c2c(C)cccc12	ZINC000029341428	563101049	/nfs/dbraw/zinc/10/10/49/563101049.db2.gz	SZOYVORXNHKYPS-UHFFFAOYSA-N	1	0	465.351	6.423	1	10		JKCFRO
CCOC(=O)c1cc2c(cc(OC)c(O)c2C[NH+]2CCCCC2)nc1CSc1ccccc1	ZINC000040421246	563141556	/nfs/dbraw/zinc/14/15/56/563141556.db2.gz	DVXLFZBUEFTGRR-UHFFFAOYSA-N	1	0	466.603	5.404	1	10		JKCFRO
COc1ccc(CC[NH2+]CCCOc2ccc3c(c2)CCCN3Cc2ccccc2)cc1OC	ZINC000040423651	563142429	/nfs/dbraw/zinc/14/24/29/563142429.db2.gz	OXWLIYZXEBYURS-UHFFFAOYSA-N	1	0	460.618	5.258	1	10		JKCFRO
CN(C)c1ccc(C[N@@H+]2CCCC[C@@H](NC(=O)c3cc(-c4ccccc4F)cs3)C2)cc1	ZINC000045187303	563174360	/nfs/dbraw/zinc/17/43/60/563174360.db2.gz	AZDCECKQUJTDOU-OAQYLSRUSA-N	1	0	451.611	5.405	1	10		JKCFRO
CN(C)c1ccc(C[N@@H+]2CC[C@H](CNC(=O)c3cc(-c4cccc(C(F)(F)F)c4)cs3)C2)cc1	ZINC000045195861	563177718	/nfs/dbraw/zinc/17/77/18/563177718.db2.gz	ZOYYXJSUHFPNSH-LJQANCHMSA-N	1	0	487.591	5.752	1	10		JKCFRO
COc1ccccc1NC(=O)O[C@@H](COc1ccc(N)cc1)C[N@H+]1CC=C(c2ccccc2)CC1	ZINC000045228517	563180459	/nfs/dbraw/zinc/18/04/59/563180459.db2.gz	RKROHGIMTCVTMN-RUZDIDTESA-N	1	0	473.573	5.063	1	10		JKCFRO
CC[N@H+](CCNC(=O)OC(C)(C)C)Cc1cc(Nc2ccnc3cc(Cl)ccc32)ccc1O	ZINC000045288151	563184405	/nfs/dbraw/zinc/18/44/05/563184405.db2.gz	LAIGMFSLOZCJSF-UHFFFAOYSA-N	1	0	471.001	5.684	1	10		JKCFRO
Oc1ccc(Nc2ccnc3cc(Cl)ccc32)cc1C[NH+]1CCN(c2nc3ccccc3[nH]2)CC1	ZINC000045298400	563185013	/nfs/dbraw/zinc/18/50/13/563185013.db2.gz	IVVPIKWHPIKBDE-UHFFFAOYSA-N	1	0	484.991	5.536	1	10		JKCFRO
COc1cccc(C[NH+]2CCC(CCO[C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1O	ZINC000045303049	563186969	/nfs/dbraw/zinc/18/69/69/563186969.db2.gz	ZWYITANMPONUQY-NDEPHWFRSA-N	1	0	466.021	6.463	1	10		JKCFRO
C[C@@H](c1ccccc1)[NH+]1CCN(c2c3[nH]c(-c4ccc(N(C)C)cc4)nc3ncc2Cl)CC1	ZINC000049037079	563199098	/nfs/dbraw/zinc/19/90/98/563199098.db2.gz	BMJCQIUKICOIHH-SFHVURJKSA-N	1	0	461.013	5.228	1	10		JKCFRO
CO[C@H]1[C@H](NC(=O)c2ccsc2)c2ccccc2C12CC[NH+](Cc1cc(Cl)ccc1O)CC2	ZINC000011971535	562958041	/nfs/dbraw/zinc/95/80/41/562958041.db2.gz	STUYAGPCGOUCIB-RPWUZVMVSA-N	1	0	483.033	5.141	1	10		JKCFRO
COc1ccc2[nH]cc(CCCC[NH+]3CCN(c4ccc(OCc5ccccc5)cc4)CC3)c2c1	ZINC000013582383	562975881	/nfs/dbraw/zinc/97/58/81/562975881.db2.gz	AQLHFZXPURDXGQ-UHFFFAOYSA-N	1	0	469.629	5.900	1	10		JKCFRO
C[NH+](C)Cc1ccc2n1-c1cc(C(F)(F)F)ccc1SC2(c1ccccc1)c1ccccc1	ZINC000013651994	562981772	/nfs/dbraw/zinc/98/17/72/562981772.db2.gz	QEAMZQMWYSFPJP-UHFFFAOYSA-N	1	0	464.556	6.955	1	10		JKCFRO
CCc1cc(N(C)CC[NH+](C)C)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12	ZINC000013671948	562982613	/nfs/dbraw/zinc/98/26/13/562982613.db2.gz	KNUAZEUBQILIGP-MDWZMJQESA-N	1	0	486.538	5.346	1	10		JKCFRO
CC[NH+]1CCN(c2cc(C)c3cc(NC(=O)/C=C/c4ccccc4OC(C)C)ccc3n2)CC1	ZINC000013671931	562982621	/nfs/dbraw/zinc/98/26/21/562982621.db2.gz	IRDRTSOHHWQSKF-JLHYYAGUSA-N	1	0	458.606	5.124	1	10		JKCFRO
COc1ccc([C@H]2Sc3c(Cl)cccc3-n3c(C[NH+](C)C)ccc3[C@H]2OC(C)=O)cc1	ZINC000013757080	562988783	/nfs/dbraw/zinc/98/87/83/562988783.db2.gz	FCWZZAMGWBLKIS-DHIUTWEWSA-N	1	0	456.995	5.652	1	10		JKCFRO
CCC[N@@H+]1CCc2c(Br)ccc(O)c2[C@@H]1Cc1cc(OC)ccc1Br	ZINC000013805180	562995186	/nfs/dbraw/zinc/99/51/86/562995186.db2.gz	BZIBNCUWDSRNQB-SFHVURJKSA-N	1	0	469.217	5.478	1	10		JKCFRO
COc1ccc(N2CC[NH+](CC[C@H](Oc3ccc(C(F)(F)F)cc3)c3ccccc3)CC2)cc1	ZINC000013861717	563002601	/nfs/dbraw/zinc/00/26/01/563002601.db2.gz	LDDSHOSYEDBQET-SANMLTNESA-N	1	0	470.535	6.046	1	10		JKCFRO
Nc1ccc(CNC(=O)C[C@H]2c3ccccc3[NH+]=C(N3CCCCC3)N2c2ccccc2)cc1	ZINC000013976395	563005071	/nfs/dbraw/zinc/00/50/71/563005071.db2.gz	NEMYASVJMUEWED-SANMLTNESA-N	1	0	453.590	5.010	1	10	in-vivo	JKCFRO
COc1cc(NP(=O)(OC)OC)ccc1Nc1c2ccccc2[nH+]c2cc(Cl)ccc21	ZINC000026001524	563021316	/nfs/dbraw/zinc/02/13/16/563021316.db2.gz	FNDBDNQWFRJRLD-UHFFFAOYSA-N	1	0	457.854	6.606	1	10		JKCFRO
CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc(I)ccc32)cc1	ZINC000026658966	563032588	/nfs/dbraw/zinc/03/25/88/563032588.db2.gz	CZPVHNQIEXTQTA-UHFFFAOYSA-N	1	0	489.338	5.108	1	10		JKCFRO
COc1ccc([C@H]2Sc3cc(Cl)ccc3-n3c(C[NH+](C)C)ccc3[C@H]2OC(C)=O)cc1	ZINC000026737029	563034554	/nfs/dbraw/zinc/03/45/54/563034554.db2.gz	OSISQQVSAMPYEA-DNQXCXABSA-N	1	0	456.995	5.652	1	10		JKCFRO
CCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc(NC(C)=O)ccc32)cc1	ZINC000026839823	563036741	/nfs/dbraw/zinc/03/67/41/563036741.db2.gz	CSXODDCLJJBPLN-UHFFFAOYSA-N	1	0	490.629	6.412	1	10		JKCFRO
CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccc(I)cc32)cc1	ZINC000026842346	563036964	/nfs/dbraw/zinc/03/69/64/563036964.db2.gz	XRZXHQSCWZQSDG-UHFFFAOYSA-N	1	0	489.338	5.108	1	10		JKCFRO
CNc1ccc2c(c1)[nH+]c1c(C)c(C)ccc1c2Nc1ccc(NS(C)(=O)=O)cc1OC	ZINC000026845718	563037118	/nfs/dbraw/zinc/03/71/18/563037118.db2.gz	XMENAIASNDMGHH-UHFFFAOYSA-N	1	0	450.564	5.170	1	10		JKCFRO
COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c(-c3ccccc3)cccc12	ZINC000026847520	563037145	/nfs/dbraw/zinc/03/71/45/563037145.db2.gz	JSOQDHUXTPVCPG-UHFFFAOYSA-N	1	0	469.566	6.179	1	10		JKCFRO
CC(=O)Nc1ccc2c(c1)[nH+]c1c(C)cccc1c2Nc1ccc(NS(=O)(=O)c2ccccc2)cc1	ZINC000026847698	563037181	/nfs/dbraw/zinc/03/71/81/563037181.db2.gz	AURXKZSEQNYVNT-UHFFFAOYSA-N	1	0	496.592	6.199	1	10		JKCFRO
COc1cc(NS(=O)(=O)c2ccc(N)cc2)ccc1Nc1c2ccccc2[nH+]c2ccccc21	ZINC000026849463	563037224	/nfs/dbraw/zinc/03/72/24/563037224.db2.gz	LOZDAXYASZUZMQ-UHFFFAOYSA-N	1	0	470.554	5.523	1	10		JKCFRO
CCN(CC)c1ccc(-c2nc3cc(-c4nc5cc(N6CC[NH+](C)CC6)ccc5[nH]4)ccc3[nH]2)cc1	ZINC000027435816	563044187	/nfs/dbraw/zinc/04/41/87/563044187.db2.gz	YGSGLLXXMOCZQL-UHFFFAOYSA-N	1	0	479.632	5.371	1	10		JKCFRO
Cc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3N(C)C)c3ccc(Cl)cc3[nH+]c12	ZINC000027732422	563050794	/nfs/dbraw/zinc/05/07/94/563050794.db2.gz	MNHLSSMUSMGAJL-UHFFFAOYSA-N	1	0	454.983	5.531	1	10		JKCFRO
CSc1sc(C(N)=[NH2+])cc1-c1csc(Nc2ccc(/N=N/c3ccccc3)cc2)n1	ZINC000027999740	563054334	/nfs/dbraw/zinc/05/43/34/563054334.db2.gz	VPPXWZPISZIDSK-CYYJNZCTSA-N	1	0	450.618	7.037	1	10		JKCFRO
CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2cccc3ccccc32)c1O	ZINC000028007382	563054548	/nfs/dbraw/zinc/05/45/48/563054548.db2.gz	GKSNOFPZJLXAKY-UHFFFAOYSA-N	1	0	482.027	7.999	1	10		JKCFRO
CCC[NH+](CCC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2ccc(Cl)cc2)c1O	ZINC000028007397	563054625	/nfs/dbraw/zinc/05/46/25/563054625.db2.gz	OBXOUMPEVSVXKH-UHFFFAOYSA-N	1	0	494.466	8.280	1	10		JKCFRO
CC(C)(C)[NH2+]Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2ccc(C(F)(F)F)cc2)c1O	ZINC000028023080	563055407	/nfs/dbraw/zinc/05/54/07/563055407.db2.gz	UWWMBOJJWKWCIX-UHFFFAOYSA-N	1	0	499.964	7.911	1	10		JKCFRO
CCNC(=O)c1ccc(C(c2ccc(N(C)C)cc2)=C2C[C@H]3CC[C@@H](C2)[N@H+]3Cc2ccoc2)cc1	ZINC000028456667	563064122	/nfs/dbraw/zinc/06/41/22/563064122.db2.gz	JDLPDYPXKZNQPV-HNRBIFIRSA-N	1	0	469.629	5.724	1	10		JKCFRO
CN(C)c1ccc([C@@H](C[NH2+]CCc2ccc(C(F)(F)F)cc2)N2CCN(c3ccccc3)CC2)cc1	ZINC000028523411	563066802	/nfs/dbraw/zinc/06/68/02/563066802.db2.gz	CWEGVQWABQKZJQ-MUUNZHRXSA-N	1	0	496.621	5.467	1	10		JKCFRO
CCC[N@H+](CCCCNc1ccnc2cc(Cl)ccc21)Cc1cc(OC(F)(F)F)ccc1O	ZINC000036474060	563130293	/nfs/dbraw/zinc/13/02/93/563130293.db2.gz	GUJSKBXOKDEDGB-UHFFFAOYSA-N	1	0	481.946	6.597	1	10		JKCFRO
O=C(C[NH2+]Cc1ccccc1)N[C@H](c1ccccc1Cl)c1cc(Cl)c2cccnc2c1O	ZINC000040404300	563139918	/nfs/dbraw/zinc/13/99/18/563139918.db2.gz	UCPKPRVNGGFKLI-HSZRJFAPSA-N	1	0	466.368	5.243	1	10		JKCFRO
CCN1c2ccc3ccccc3c2S/C1=C\C(C)=C\c1sc2c(ccc3ccccc23)[n+]1CC	ZINC000040891950	563153179	/nfs/dbraw/zinc/15/31/79/563153179.db2.gz	PYJBVFZGXAUCRH-UHFFFAOYSA-N	1	0	479.694	8.392	1	10		JKCFRO
CN(C)c1ccc(C[NH+]2CCC(NC(=O)c3ccc(-c4ccccc4Cl)s3)CC2)cc1	ZINC000045188587	563174948	/nfs/dbraw/zinc/17/49/48/563174948.db2.gz	BFDFQLFGGJLQJC-UHFFFAOYSA-N	1	0	454.039	5.529	1	10		JKCFRO
COc1cccc(C[N@@H+]2CCC[C@H](COC(c3ccc(F)cc3)c3ccc(F)cc3)C2)c1O	ZINC000045195528	563177630	/nfs/dbraw/zinc/17/76/30/563177630.db2.gz	LZPULJOQSZPXRB-IBGZPJMESA-N	1	0	453.529	5.697	1	10		JKCFRO
CN(C)c1ccc(C[N@@H+]2CC[C@@H](CNC(=O)c3cc(-c4cccc(C(F)(F)F)c4)cs3)C2)cc1	ZINC000045195864	563177714	/nfs/dbraw/zinc/17/77/14/563177714.db2.gz	ZOYYXJSUHFPNSH-IBGZPJMESA-N	1	0	487.591	5.752	1	10		JKCFRO
CN(C)c1ccc(C[N@@H+]2CCCC[C@H](NC(=O)c3cc(-c4ccccc4Cl)cs3)C2)cc1	ZINC000045201481	563178169	/nfs/dbraw/zinc/17/81/69/563178169.db2.gz	DJVRJXHKZLPILB-NRFANRHFSA-N	1	0	468.066	5.919	1	10		JKCFRO
Oc1ccc(Nc2ccnc3cc(Cl)ccc32)cc1C[NH+]1CCN(c2nccs2)CC1	ZINC000045300750	563185651	/nfs/dbraw/zinc/18/56/51/563185651.db2.gz	GWKZXFCNCDHVIB-UHFFFAOYSA-N	1	0	451.983	5.116	1	10		JKCFRO
Oc1ccc(Cl)cc1C[N@@H+]1CCC[C@@H](COC(c2ccc(F)cc2)c2ccc(F)cc2)C1	ZINC000045323371	563188788	/nfs/dbraw/zinc/18/87/88/563188788.db2.gz	HFNIGVRJXHFEMY-GOSISDBHSA-N	1	0	457.948	6.342	1	10		JKCFRO
COc1ccc(N2CC[NH+](CCCOc3ccc4c(c3)CCCN4Cc3ccccc3)CC2)cc1	ZINC000045484106	563195345	/nfs/dbraw/zinc/19/53/45/563195345.db2.gz	WVZOKEJXKSFVQJ-UHFFFAOYSA-N	1	0	471.645	5.239	1	10		JKCFRO
CCCCCCNc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2ccccc21	ZINC000053186532	563205223	/nfs/dbraw/zinc/20/52/23/563205223.db2.gz	YVVBDEGEXGPIRR-UHFFFAOYSA-N	1	0	462.619	6.495	1	10		JKCFRO
C[NH+]1CCN(c2ccc(CNC(=O)c3cccc4c(-c5ccc(F)c(F)c5)coc43)cc2)CC1	ZINC000061907349	563210600	/nfs/dbraw/zinc/21/06/00/563210600.db2.gz	OOWLTILQJBXVKL-UHFFFAOYSA-N	1	0	461.512	5.060	3	10		JKCFRO
Nc1ccc(CNC(=O)C[C@@H]2c3ccccc3[NH+]=C(N3CCCCC3)N2c2ccccc2)cc1	ZINC000003949879	562930661	/nfs/dbraw/zinc/93/06/61/562930661.db2.gz	NEMYASVJMUEWED-AREMUKBSSA-N	1	0	453.590	5.010	1	10	in-vivo	JKCFRO
COc1ccc2c(c1)CCCN2CCCCCCCCCC[NH+](CCC(C)C)CCC(C)C	ZINC000004366061	562933164	/nfs/dbraw/zinc/93/31/64/562933164.db2.gz	BZENKGUITGGMBW-UHFFFAOYSA-N	1	0	458.775	7.963	1	10		JKCFRO
CC[NH+](CC)Cc1cc(Nc2c3ccc(Cl)cc3nc3c(OC)ccc(Cl)c32)ccc1O	ZINC000004830964	562933775	/nfs/dbraw/zinc/93/37/75/562933775.db2.gz	TZWDXFWBOHBUEC-UHFFFAOYSA-N	1	0	470.400	6.994	1	10		JKCFRO
CCn1c2cc3ccccc3cc2[n+]2c1/C(=C/C=C1/N(C)c3ccc4ccccc4c3C1(C)C)C[C@@H]2C	ZINC000013453004	562964909	/nfs/dbraw/zinc/96/49/09/562964909.db2.gz	UFRPUYSLZOUQAW-QFIPXVFZSA-N	1	0	484.667	7.915	1	10		JKCFRO
O=C1NCc2c(-c3ccccc3Cl)cc(N3CC[NH2+]CC3)cc2N1c1c(Cl)cccc1Cl	ZINC000013487118	562967626	/nfs/dbraw/zinc/96/76/26/562967626.db2.gz	CKLVALHGAAVVOI-UHFFFAOYSA-N	1	0	487.818	6.085	1	10		JKCFRO
CCC[NH+]1CCN(c2ccc(C3=C[C@@]4(CCc5cc(O)ccc54)c4ccc(O)cc43)cc2)CC1	ZINC000013587760	562977352	/nfs/dbraw/zinc/97/73/52/562977352.db2.gz	AIZGKJBPSPHWDX-SSEXGKCCSA-N	1	0	452.598	5.307	1	10		JKCFRO
O[C@@H](COc1cccc2ncccc21)C[NH+]1CCC(=C2c3ccccc3CCc3ccccc32)CC1	ZINC000013652243	562981762	/nfs/dbraw/zinc/98/17/62/562981762.db2.gz	HJWZRRYPSQUMGA-AREMUKBSSA-N	1	0	476.620	5.671	1	10		JKCFRO
O[C@H](COc1cccc2ncccc21)C[NH+]1CCC(=C2c3ccccc3CCc3ccccc32)CC1	ZINC000013652244	562981798	/nfs/dbraw/zinc/98/17/98/562981798.db2.gz	HJWZRRYPSQUMGA-SANMLTNESA-N	1	0	476.620	5.671	1	10		JKCFRO
Cc1cc(N(C)CC[NH+](C)C)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12	ZINC000013671937	562982633	/nfs/dbraw/zinc/98/26/33/562982633.db2.gz	RVSLLQIPFFIMSB-KPKJPENVSA-N	1	0	472.511	5.092	1	10		JKCFRO
CC[NH+]1CCN(c2nc3ccc(NC(=O)/C=C/c4ccc(OC(F)(F)F)cc4)cc3cc2C)CC1	ZINC000013671944	562982656	/nfs/dbraw/zinc/98/26/56/562982656.db2.gz	NFOYAHBROWDAQX-IZZDOVSWSA-N	1	0	484.522	5.236	1	10		JKCFRO
CC(C)c1cccc(C(C)C)c1NC(=O)NC[C@H](Cc1ccccc1)[NH2+]Cc1ccccc1O	ZINC000013737308	562986112	/nfs/dbraw/zinc/98/61/12/562986112.db2.gz	FIAQNKRHOLWVFD-DEOSSOPVSA-N	1	0	459.634	6.162	1	10		JKCFRO
CC(C)c1cccc(C(C)C)c1NC(=O)NC[C@@H]([NH2+]Cc1ccc(N(C)C)cc1)c1ccccc1	ZINC000013737271	562986114	/nfs/dbraw/zinc/98/61/14/562986114.db2.gz	ARQJRBOKOVYIDP-MUUNZHRXSA-N	1	0	472.677	6.652	1	10		JKCFRO
O=C(NCCCC[NH+]1CCN(c2nsc3ccccc32)CC1)c1ccc(/N=N/c2ccccc2)cc1	ZINC000013747129	562988372	/nfs/dbraw/zinc/98/83/72/562988372.db2.gz	SLTFBWXIDUVFSF-NVQSTNCTSA-N	1	0	498.656	6.044	1	10		JKCFRO
CC1(CCCC[NH+]2CCSCC2)COC(c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)OC1	ZINC000013755456	562988467	/nfs/dbraw/zinc/98/84/67/562988467.db2.gz	GGDNCEAXFWZIAW-UHFFFAOYSA-N	1	0	477.674	6.015	1	10		JKCFRO
CC(=O)O[C@H]1c2ccc(C[NH+](C)C)n2-c2cc(C(F)(F)F)ccc2S[C@H]1c1ccccc1	ZINC000013760864	562989546	/nfs/dbraw/zinc/98/95/46/562989546.db2.gz	GNENXOHUEGOGNT-GOTSBHOMSA-N	1	0	460.521	6.009	1	10		JKCFRO
COc1ccc(N2CC[NH+](CCCC(=O)N[C@H]3c4ccccc4CSc4ccccc43)CC2)cc1	ZINC000013820572	562997436	/nfs/dbraw/zinc/99/74/36/562997436.db2.gz	LCBBDDPAPCERBT-LJAQVGFWSA-N	1	0	487.669	5.109	1	10		JKCFRO
CCn1c(/C=C/C=C2/N(C)c3ccccc3C2(C)C)[n+](CC)c2nc3cc(Cl)c(Cl)cc3nc21	ZINC000013822021	562997823	/nfs/dbraw/zinc/99/78/23/562997823.db2.gz	MVQTYQWVIARCJK-UHFFFAOYSA-N	1	0	493.462	6.543	1	10		JKCFRO
CC(C)CC[N@@H+](c1ccc(N)cc1)C1CCN(C(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)CC1	ZINC000026497569	563028848	/nfs/dbraw/zinc/02/88/48/563028848.db2.gz	VFKMZDWOAHCUAR-MHZLTWQESA-N	1	0	499.744	5.113	1	10		JKCFRO
CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc(NC(C)=O)ccc32)cc1	ZINC000026843889	563037074	/nfs/dbraw/zinc/03/70/74/563037074.db2.gz	ARJMVZJVCUBKTH-UHFFFAOYSA-N	1	0	476.602	6.022	1	10		JKCFRO
CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)c(NC2CCCCC2)c1	ZINC000027202800	563041545	/nfs/dbraw/zinc/04/15/45/563041545.db2.gz	PUKDPRNUXXFIRD-UHFFFAOYSA-N	1	0	460.603	6.248	1	10		JKCFRO
OCc1c(CO)c2n(c1CCCc1ccc(Nc3c4ccccc4[nH+]c4ccccc43)cc1)CCC2	ZINC000027526293	563045602	/nfs/dbraw/zinc/04/56/02/563045602.db2.gz	CCDCULHLTHCKSK-UHFFFAOYSA-N	1	0	477.608	6.039	1	10		JKCFRO
Cc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3N(C)C)c3ccc(Br)cc3[nH+]c12	ZINC000027732415	563050759	/nfs/dbraw/zinc/05/07/59/563050759.db2.gz	ANPVMKNHBQXBGN-UHFFFAOYSA-N	1	0	499.434	5.640	1	10		JKCFRO
CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2ccccc2Cl)c1O	ZINC000028010429	563054806	/nfs/dbraw/zinc/05/48/06/563054806.db2.gz	UNDQKRWSTQSKMI-UHFFFAOYSA-N	1	0	466.412	7.500	1	10		JKCFRO
CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2cc(OC)ccc2OC)c1O	ZINC000028012534	563054862	/nfs/dbraw/zinc/05/48/62/563054862.db2.gz	ARRQFRMHIYWYND-UHFFFAOYSA-N	1	0	492.019	6.863	1	10		JKCFRO
CCC(=C\c1sc2c(ccc3ccccc23)[n+]1CC)/C=C1/Sc2cc(C)c(C)cc2N1CC	ZINC000040404869	563139946	/nfs/dbraw/zinc/13/99/46/563139946.db2.gz	ILOBGOMQHCDPQT-UHFFFAOYSA-N	1	0	471.715	8.246	1	10		JKCFRO
CCN(CCNC(=[NH2+])c1ccccc1)Cc1cc(Nc2ccnc3cc(Cl)ccc32)ccc1O	ZINC000045288153	563184379	/nfs/dbraw/zinc/18/43/79/563184379.db2.gz	PHSGVSRUESNUOX-UHFFFAOYSA-N	1	0	474.008	5.774	1	10		JKCFRO
Oc1ccc(Nc2ccnc3cc(Cl)ccc32)cc1C[NH+]1CCN(c2nc3ccccc3o2)CC1	ZINC000045290344	563184824	/nfs/dbraw/zinc/18/48/24/563184824.db2.gz	WZTXLRAMMAHRLH-UHFFFAOYSA-N	1	0	485.975	5.801	1	10		JKCFRO
O[C@@H](COc1ccc2c(c1)CCCN2Cc1ccccc1)C[NH+]1CCC(Cc2ccccc2)CC1	ZINC000045484854	563195431	/nfs/dbraw/zinc/19/54/31/563195431.db2.gz	VPMWQOKKWCSVRV-GDLZYMKVSA-N	1	0	470.657	5.334	1	10		JKCFRO
COc1ccc2c(c1)[C@@]1(Cc3ccccc3)CC[N@@H+](Cc3ccccc3)[C@H]1N2Cc1ccccc1	ZINC000058553292	563207273	/nfs/dbraw/zinc/20/72/73/563207273.db2.gz	WGUGCNCYMARFHZ-ACHIHNKUSA-N	1	0	460.621	6.428	1	10		JKCFRO
COc1ccc(-c2ccc(C(=O)NCc3ccc(N4CC[NH+](C)CC4)cc3)c3occc32)c(C)c1	ZINC000061905440	563210291	/nfs/dbraw/zinc/21/02/91/563210291.db2.gz	OBYKXRHIFPIHOI-UHFFFAOYSA-N	1	0	469.585	5.099	3	10		JKCFRO
C[NH2+]Cc1ccc(CCc2c(O)c(O)c3c(O)cccc3c2/C=C/c2ccc(O)c(O)c2)cc1	ZINC000085569211	560070003	/nfs/dbraw/zinc/07/00/03/560070003.db2.gz	IJAKLKSAOHFPHE-ZRDIBKRKSA-N	1	0	457.526	5.043	1	10	biogenic,in-vitro	JKCFRO
CC(C)c1cccc(C(C)C)c1NC(=O)NC[C@H]([NH2+]Cc1ccc(N(C)C)cc1)c1ccccc1	ZINC000001887700	562924019	/nfs/dbraw/zinc/92/40/19/562924019.db2.gz	ARQJRBOKOVYIDP-NDEPHWFRSA-N	1	0	472.677	6.652	1	10		JKCFRO
CCn1c2cc(Cl)ccc2[n+](-c2ccccc2)c1C=CC=C1N(C)c2ccccc2C1(C)C	ZINC000001920767	562924264	/nfs/dbraw/zinc/92/42/64/562924264.db2.gz	RXTJOCNYCYFDSQ-UHFFFAOYSA-N	1	0	455.025	6.916	1	10		JKCFRO
CN(C)c1ccc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@@H]([NH+]6CCCC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)cc1	ZINC000005596288	562934412	/nfs/dbraw/zinc/93/44/12/562934412.db2.gz	ZELSPCDDUZGBRT-LGMIRORYSA-N	1	0	474.733	6.534	1	10		JKCFRO
COc1ccc(N2CC[NH+](CCCCc3c[nH]c4ccc(OCc5ccccc5)cc34)CC2)cc1	ZINC000013582421	562975877	/nfs/dbraw/zinc/97/58/77/562975877.db2.gz	MSSOSZCLQHFAJP-UHFFFAOYSA-N	1	0	469.629	5.900	1	10		JKCFRO
CC(C)[NH+]1CCN(c2ccc(C3=C[C@@]4(CCc5cc(O)ccc54)c4ccc(O)cc43)cc2)CC1	ZINC000013587762	562977367	/nfs/dbraw/zinc/97/73/67/562977367.db2.gz	XBWMRXMRRVBWML-SSEXGKCCSA-N	1	0	452.598	5.306	1	10		JKCFRO
CCC[NH+]1CCN(c2ccc(C3=C[C@]4(CCc5cc(O)ccc54)c4ccc(O)cc43)cc2)CC1	ZINC000013587761	562977379	/nfs/dbraw/zinc/97/73/79/562977379.db2.gz	AIZGKJBPSPHWDX-PMERELPUSA-N	1	0	452.598	5.307	1	10		JKCFRO
Oc1cccc(N2CCc3cc(O)ccc3[C@@H]2c2ccc(N3CC[NH+](C4CCCCC4)CC3)cc2)c1	ZINC000013607763	562979075	/nfs/dbraw/zinc/97/90/75/562979075.db2.gz	NYTXFAONXOFVQE-HKBQPEDESA-N	1	0	483.656	5.705	1	10		JKCFRO
COc1ccc(CC[N@H+](C)Cc2ccc3n2-c2ccccc2S[C@@H]3c2ccccc2)cc1OC	ZINC000013651954	562981830	/nfs/dbraw/zinc/98/18/30/562981830.db2.gz	GOCVWDSOLCMADR-GDLZYMKVSA-N	1	0	470.638	6.364	1	10		JKCFRO
Cc1cc2cc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)ccc2nc1N(C)CC[NH+](C)C	ZINC000013671946	562982638	/nfs/dbraw/zinc/98/26/38/562982638.db2.gz	WUGRGIDZNOOKOK-KPKJPENVSA-N	1	0	472.511	5.092	1	10		JKCFRO
Cc1cc(N(C)CC[NH+](C)C)nc2ccc(N(C)C(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12	ZINC000013671950	562982641	/nfs/dbraw/zinc/98/26/41/562982641.db2.gz	ZJDFOGITUVKHHR-MDWZMJQESA-N	1	0	486.538	5.116	1	10		JKCFRO
CC[NH+]1CCN(c2cc(C)c3cc(NC(=O)/C=C/c4ccc(OC(F)(F)F)cc4)ccc3n2)CC1	ZINC000013671935	562982648	/nfs/dbraw/zinc/98/26/48/562982648.db2.gz	WYHCKMLXSRWVQF-IZZDOVSWSA-N	1	0	484.522	5.236	1	10		JKCFRO
C[N@H+](CCCCC1(C)COC(c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)OC1)Cc1ccccc1	ZINC000013755454	562988441	/nfs/dbraw/zinc/98/84/41/562988441.db2.gz	VQEXYVXDVNKUNJ-UHFFFAOYSA-N	1	0	495.667	7.098	1	10		JKCFRO
COc1ccc([C@@H]2Sc3ccc(C(F)(F)F)cc3-n3c(C[NH+](C)C)ccc3[C@@H]2OC(C)=O)cc1	ZINC000013760865	562989527	/nfs/dbraw/zinc/98/95/27/562989527.db2.gz	CHQAHVVWAOKDEA-ZEQRLZLVSA-N	1	0	490.547	6.018	1	10		JKCFRO
O=C(c1c2cc(O)c(O)cc2sc1-c1ccc(O)cc1)c1ccc(OCC[NH+]2CCCCC2)cc1	ZINC000013834294	563000982	/nfs/dbraw/zinc/00/09/82/563000982.db2.gz	DWILWBMTOOTEKV-UHFFFAOYSA-N	1	0	489.593	5.781	1	10		JKCFRO
COc1cccc(C[N@@H+]2CCC[C@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)c1O	ZINC000020598461	563016215	/nfs/dbraw/zinc/01/62/15/563016215.db2.gz	KIPQVXSHESCJAB-QFIPXVFZSA-N	1	0	452.558	5.299	1	10		JKCFRO
COc1cccc(C[N@@H+]2CCC[C@H](c3nc(-c4ccncc4)ncc3-c3ccccc3C)C2)c1O	ZINC000023128760	563019915	/nfs/dbraw/zinc/01/99/15/563019915.db2.gz	VBXPTWDKXGYYSJ-QFIPXVFZSA-N	1	0	466.585	5.608	1	10		JKCFRO
COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cc(Br)ccc21	ZINC000026003194	563021398	/nfs/dbraw/zinc/02/13/98/563021398.db2.gz	OMWDRBUUMHVGEL-UHFFFAOYSA-N	1	0	472.364	5.274	1	10		JKCFRO
COc1ccc([C@H]2Sc3ccc(C(F)(F)F)cc3-n3c(C[NH+](C)C)ccc3[C@H]2OC(C)=O)cc1	ZINC000026737414	563034507	/nfs/dbraw/zinc/03/45/07/563034507.db2.gz	CHQAHVVWAOKDEA-DNQXCXABSA-N	1	0	490.547	6.018	1	10		JKCFRO
CCCCC(=O)N(c1ccc(Nc2c3ccccc3[nH+]c3cc(N)ccc32)cc1)S(C)(=O)=O	ZINC000026839503	563036688	/nfs/dbraw/zinc/03/66/88/563036688.db2.gz	CLUAUIUJYUKDJV-UHFFFAOYSA-N	1	0	462.575	5.197	1	10		JKCFRO
[NH3+]Cc1ccc(NC(=O)Nc2ccc(Nc3c4ccccc4nc4cc([N+](=O)[O-])ccc43)cc2)cc1	ZINC000026839826	563036721	/nfs/dbraw/zinc/03/67/21/563036721.db2.gz	IYASMANOBAXIEK-UHFFFAOYSA-N	1	0	478.512	6.143	1	10		JKCFRO
CCCCC(=O)N(c1ccc(Nc2c3ccccc3[nH+]c3c(C)cccc23)c(OC)c1)S(C)(=O)=O	ZINC000026845951	563037107	/nfs/dbraw/zinc/03/71/07/563037107.db2.gz	AQEFNJWRYHODMP-UHFFFAOYSA-N	1	0	491.613	5.931	1	10		JKCFRO
CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc(NC(=O)c4ccccc4)ccc32)cc1	ZINC000026850520	563037335	/nfs/dbraw/zinc/03/73/35/563037335.db2.gz	RKUUBNBDFBIYFH-UHFFFAOYSA-N	1	0	482.565	5.755	1	10		JKCFRO
Nc1ccc(CCS(=O)(=O)Nc2ccc(Nc3c4ccccc4[nH+]c4ccccc43)cc2)cc1	ZINC000026851537	563037352	/nfs/dbraw/zinc/03/73/52/563037352.db2.gz	MBPNKQVZRPUMKK-UHFFFAOYSA-N	1	0	468.582	5.698	1	10		JKCFRO
COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(Br)cc2[nH+]c2c(C)cccc12	ZINC000026937548	563037562	/nfs/dbraw/zinc/03/75/62/563037562.db2.gz	MVKLKJAUOMQWFK-UHFFFAOYSA-N	1	0	486.391	5.583	1	10		JKCFRO
Cc1cc(NS(=O)(=O)c2ccc(N)cc2)ccc1Nc1c2ccccc2[nH+]c2ccccc21	ZINC000026940515	563037762	/nfs/dbraw/zinc/03/77/62/563037762.db2.gz	PBUPIEJJDSGAMY-UHFFFAOYSA-N	1	0	454.555	5.823	1	10		JKCFRO
CC[NH+](CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccccc2OC)c1O	ZINC000028018355	563055164	/nfs/dbraw/zinc/05/51/64/563055164.db2.gz	FXAMCCJDCNBSEU-UHFFFAOYSA-N	1	0	477.992	6.093	1	10		JKCFRO
CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2ccc(OC)cc2)c1O	ZINC000028090655	563055585	/nfs/dbraw/zinc/05/55/85/563055585.db2.gz	RIRHEGCFQWRWOM-UHFFFAOYSA-N	1	0	461.993	6.855	1	10		JKCFRO
CCOC(=O)c1cnc2c(c(C)nn2-c2ccccc2)c1Nc1ccc(O)c(C[NH+](CC)CC)c1	ZINC000028461365	563064666	/nfs/dbraw/zinc/06/46/66/563064666.db2.gz	NFQXLMGYJDIOMQ-UHFFFAOYSA-N	1	0	473.577	5.197	1	10		JKCFRO
CN(C)c1ccc([C@H](C[NH2+]CCc2ccc(C(F)(F)F)cc2)N2CCN(c3ccccc3)CC2)cc1	ZINC000028523412	563066822	/nfs/dbraw/zinc/06/68/22/563066822.db2.gz	CWEGVQWABQKZJQ-NDEPHWFRSA-N	1	0	496.621	5.467	1	10		JKCFRO
CC(C)(C)[NH2+]Cc1c(O)cc(-c2ccc(C(F)(F)F)cc2)cc1Nc1ccnc2cc(Cl)ccc21	ZINC000028603956	563071462	/nfs/dbraw/zinc/07/14/62/563071462.db2.gz	UBKUAIAONGHVAB-UHFFFAOYSA-N	1	0	499.964	7.911	1	10		JKCFRO
CC[NH+](CC)Cc1cc(Nc2cc(C)nc(Nc3nc4cc(Cl)c(Cl)cc4[nH]3)n2)ccc1O	ZINC000028759228	563078038	/nfs/dbraw/zinc/07/80/38/563078038.db2.gz	QNSBZSQRMAONPK-UHFFFAOYSA-N	1	0	486.407	6.003	1	10		JKCFRO
CN(C)c1ccc(/C=C/C(=O)NCCCCC[NH+]2CCC(c3c[nH]c4ccccc43)CC2)cc1	ZINC000029479733	563105171	/nfs/dbraw/zinc/10/51/71/563105171.db2.gz	HGEZURWKWAYCLS-NTCAYCPXSA-N	1	0	458.650	5.413	1	10		JKCFRO
C[C@@H]1CN(c2cccc(NS(=O)(=O)c3ccc(-c4ccc(Cl)s4)cc3)c2)C[C@H](C)[NH2+]1	ZINC000034662461	563114532	/nfs/dbraw/zinc/11/45/32/563114532.db2.gz	SSIYYWZJHDIOEX-IYBDPMFKSA-N	1	0	462.040	5.056	1	10		JKCFRO
CCC[N@H+](CCCNc1ccnc2cc(Cl)ccc21)Cc1cc(OC(F)(F)F)ccc1O	ZINC000036474056	563130349	/nfs/dbraw/zinc/13/03/49/563130349.db2.gz	FQSYKMPFXDZPGL-UHFFFAOYSA-N	1	0	467.919	6.207	1	10		JKCFRO
CCOC(=O)c1cc2c(cc(OC)c(O)c2C[NH+]2CCCC2)nc1CSc1ccc(F)cc1	ZINC000040394495	563138784	/nfs/dbraw/zinc/13/87/84/563138784.db2.gz	GYRVWCMBXDCZEU-UHFFFAOYSA-N	1	0	470.566	5.153	1	10		JKCFRO
CCCC[N@H+](CCCNc1ccnc2cc(Cl)ccc21)Cc1cc(Br)ccc1O	ZINC000043073035	563166433	/nfs/dbraw/zinc/16/64/33/563166433.db2.gz	ISDNLQZIXKBDQS-UHFFFAOYSA-N	1	0	476.846	6.461	1	10		JKCFRO
COc1cccc(C[N@@H+]2CCC[C@@H](COC(c3ccc(F)cc3)c3ccc(F)cc3)C2)c1O	ZINC000045195531	563177509	/nfs/dbraw/zinc/17/75/09/563177509.db2.gz	LZPULJOQSZPXRB-LJQANCHMSA-N	1	0	453.529	5.697	1	10		JKCFRO
COc1ccc(N2CC[NH+](CCCCNC(=O)c3ccc(-c4ccccc4C)cc3)CC2)c(OC)c1	ZINC000045300060	563185494	/nfs/dbraw/zinc/18/54/94/563185494.db2.gz	QZLKOSYCBDWGRT-UHFFFAOYSA-N	1	0	487.644	5.011	1	10		JKCFRO
Fc1ccc(N2CC[NH+](CCCOc3ccc4c(c3)CCCN4Cc3ccccc3)CC2)cc1	ZINC000045483934	563195252	/nfs/dbraw/zinc/19/52/52/563195252.db2.gz	YGOKVFBUOMBXKJ-UHFFFAOYSA-N	1	0	459.609	5.370	1	10		JKCFRO
C[NH+]1CCN(c2ccc(CNC(=O)c3ccc(-c4ccc(F)c(F)c4)c4ccoc43)cc2)CC1	ZINC000061896249	563209801	/nfs/dbraw/zinc/20/98/01/563209801.db2.gz	VLMVUVCWYJNQIO-UHFFFAOYSA-N	1	0	461.512	5.060	3	10		JKCFRO
CCn1c2cc3ccccc3cc2[n+](CCOC(C)=O)c1/C=C/C=C1/N(C)c2ccccc2C1(C)C	ZINC000013452969	562964899	/nfs/dbraw/zinc/96/48/99/562964899.db2.gz	CYLMMYPAEZQAEF-UHFFFAOYSA-N	1	0	480.632	5.990	1	10		JKCFRO
CC(C)C[NH+]1CCN(c2ccc(C3=C[C@@]4(CCc5cc(O)ccc54)c4ccc(O)cc43)cc2)CC1	ZINC000013587764	562977374	/nfs/dbraw/zinc/97/73/74/562977374.db2.gz	DPRLYLLCBPAWDD-WJOKGBTCSA-N	1	0	466.625	5.553	1	10		JKCFRO
CC(C)C[NH+]1CCN(c2ccc(C3=C[C@]4(CCc5cc(O)ccc54)c4ccc(O)cc43)cc2)CC1	ZINC000013587765	562977377	/nfs/dbraw/zinc/97/73/77/562977377.db2.gz	DPRLYLLCBPAWDD-HKBQPEDESA-N	1	0	466.625	5.553	1	10		JKCFRO
COc1ccc([C@@H]2Sc3ccccc3-n3c(C[NH2+]CCc4ccc(OC)c(OC)c4)ccc32)cc1	ZINC000013651966	562981766	/nfs/dbraw/zinc/98/17/66/562981766.db2.gz	FUMZQPBWMHAUOB-LJAQVGFWSA-N	1	0	486.637	6.031	1	10		JKCFRO
COc1ccc(C2(c3ccc(OC)cc3)Sc3ccccc3-n3c(C[NH+](C)C)ccc32)cc1	ZINC000013651993	562981781	/nfs/dbraw/zinc/98/17/81/562981781.db2.gz	YQLDCIAVYIBEQO-UHFFFAOYSA-N	1	0	456.611	5.954	1	10		JKCFRO
COc1ccc(CC[N@H+](C)Cc2ccc3n2-c2ccccc2S[C@H]3c2ccccc2)cc1OC	ZINC000013651955	562981802	/nfs/dbraw/zinc/98/18/02/562981802.db2.gz	GOCVWDSOLCMADR-LJAQVGFWSA-N	1	0	470.638	6.364	1	10		JKCFRO
CC(=O)O[C@@H]1c2ccc(C[NH+](C)C)n2-c2cc(C(F)(F)F)ccc2S[C@@H]1c1ccccc1	ZINC000013757073	562988823	/nfs/dbraw/zinc/98/88/23/562988823.db2.gz	GNENXOHUEGOGNT-DHIUTWEWSA-N	1	0	460.521	6.009	1	10		JKCFRO
Cc1cc(C)c(NC(=O)N(Cc2ccc(N3CC[NH+](C)CC3)cc2)C2CCCCCC2)c(C)c1	ZINC000013779993	562991699	/nfs/dbraw/zinc/99/16/99/562991699.db2.gz	FKOCTXNQBINOCN-UHFFFAOYSA-N	1	0	462.682	6.121	1	10		JKCFRO
CCC[N@@H+]1CCc2c(Br)ccc(O)c2[C@H]1Cc1cc(OC)ccc1Br	ZINC000013805183	562995128	/nfs/dbraw/zinc/99/51/28/562995128.db2.gz	BZIBNCUWDSRNQB-GOSISDBHSA-N	1	0	469.217	5.478	1	10		JKCFRO
COP(=O)(Nc1ccc(Nc2c3ccccc3[nH+]c3cc(Br)ccc32)cc1)OC	ZINC000026001892	563021307	/nfs/dbraw/zinc/02/13/07/563021307.db2.gz	QNUHFKNNJCCKGV-UHFFFAOYSA-N	1	0	472.279	6.707	1	10		JKCFRO
COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCNS(=O)(=O)c3ccc4ccccc4c3)c2c1	ZINC000026642017	563031599	/nfs/dbraw/zinc/03/15/99/563031599.db2.gz	GJRZCFOMLZOBHT-UHFFFAOYSA-N	1	0	492.000	5.594	1	10		JKCFRO
CCCC(=O)N(c1ccc(Nc2c3ccccc3[nH+]c3cc(NC(C)=O)ccc32)cc1)S(C)(=O)=O	ZINC000026842928	563036889	/nfs/dbraw/zinc/03/68/89/563036889.db2.gz	RDKAGPIQJNWYHZ-UHFFFAOYSA-N	1	0	490.585	5.183	1	10		JKCFRO
CCCN(C)/N=N/c1ccc2c(c1)[nH+]c1ccccc1c2Nc1ccc(NS(C)(=O)=O)cc1	ZINC000026847301	563037141	/nfs/dbraw/zinc/03/71/41/563037141.db2.gz	UKGPMICFOCOZTE-ORIPQNMZSA-N	1	0	462.579	5.844	1	10		JKCFRO
Cc1cc(NS(=O)(=O)c2ccc(N)cc2)ccc1Nc1c2ccccc2[nH+]c2c(C)cccc12	ZINC000026849561	563037250	/nfs/dbraw/zinc/03/72/50/563037250.db2.gz	VGVJHHWKFJGICC-UHFFFAOYSA-N	1	0	468.582	6.131	1	10		JKCFRO
[NH3+][C@H](Cc1ccc(NC(=O)Nc2ccc(Nc3c4ccccc4[nH+]c4ccccc43)cc2)cc1)C(=O)[O-]	ZINC000026851022	563037363	/nfs/dbraw/zinc/03/73/63/563037363.db2.gz	OETJISKEAGWEPJ-XMMPIXPASA-N	1	0	491.551	5.730	1	10		JKCFRO
COc1ccc2c(c1)[nH+]c1cc(Cl)ccc1c2Nc1ccc(NS(C)(=O)=O)cc1OC	ZINC000026941759	563037779	/nfs/dbraw/zinc/03/77/79/563037779.db2.gz	XTDMDRLSVIECGW-UHFFFAOYSA-N	1	0	457.939	5.174	1	10		JKCFRO
Oc1c(C[NH+]2CCCC2)cc(Nc2ccnc3cc(Cl)ccc32)cc1-c1ccc(Cl)c(Cl)c1	ZINC000028009286	563054716	/nfs/dbraw/zinc/05/47/16/563054716.db2.gz	GYXUFAYIBLCKJP-UHFFFAOYSA-N	1	0	498.841	7.907	1	10		JKCFRO
CC[NH+](CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccc(C)cc2)c1O	ZINC000028015070	563055065	/nfs/dbraw/zinc/05/50/65/563055065.db2.gz	DUQGYHRNLOLHFJ-UHFFFAOYSA-N	1	0	461.993	6.393	1	10		JKCFRO
CC[NH+](CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2cccc(Cl)c2)c1O	ZINC000028091544	563055707	/nfs/dbraw/zinc/05/57/07/563055707.db2.gz	JPNNHICDCHGCJB-UHFFFAOYSA-N	1	0	482.411	6.738	1	10		JKCFRO
COc1ccc(N2CC[NH+](Cc3ccc(Nc4ccnc5cc(C(F)(F)F)ccc54)cc3)CC2)cc1	ZINC000028767615	563078917	/nfs/dbraw/zinc/07/89/17/563078917.db2.gz	OQCXHIKJRJGLFF-UHFFFAOYSA-N	1	0	492.545	6.328	1	10		JKCFRO
CCOc1c(Cl)cc(N2CCCCC2)cc1NC(=O)c1cc(C)c(OC[C@@H](C)[NH3+])c(C)c1	ZINC000028966993	563089457	/nfs/dbraw/zinc/08/94/57/563089457.db2.gz	VPMDCIYDOOSMDV-GOSISDBHSA-N	1	0	460.018	5.324	1	10		JKCFRO
CNc1cc(NC(=O)OC)ccc1Nc1c2ccccc2[nH+]c2cc(Br)ccc21	ZINC000029332970	563100668	/nfs/dbraw/zinc/10/06/68/563100668.db2.gz	KESZVTSFRHLPLI-UHFFFAOYSA-N	1	0	451.324	6.114	1	10		JKCFRO
CNc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cc(Br)ccc21	ZINC000029469562	563104434	/nfs/dbraw/zinc/10/44/34/563104434.db2.gz	GQRLSRLRIKCRIG-UHFFFAOYSA-N	1	0	471.380	5.307	1	10		JKCFRO
CNc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(Br)cc2[nH+]c2c(C)cccc12	ZINC000029476704	563104940	/nfs/dbraw/zinc/10/49/40/563104940.db2.gz	ZRBWYTGZESGQEN-UHFFFAOYSA-N	1	0	485.407	5.616	1	10		JKCFRO
FC(F)(F)c1cccc(/N=N/c2ccc(NC[C@@H]3CCC[N@@H+]4CCCC[C@H]34)c3c2CCCC3)c1	ZINC000032011121	563109304	/nfs/dbraw/zinc/10/93/04/563109304.db2.gz	HCOWUAFXTHSHPE-YIODESGFSA-N	1	0	470.583	7.676	1	10		JKCFRO
CC[n+]1c(C=C2C=Cc3ccccc3N2CC)sc2ccc(I)cc21	ZINC000038153185	563132559	/nfs/dbraw/zinc/13/25/59/563132559.db2.gz	KZGNUXFVBSFZGI-UHFFFAOYSA-N	1	0	459.376	5.708	1	10		JKCFRO
CN(C)c1ccc(C[N@@H+]2CCCC[C@H](NC(=O)c3cc(-c4ccccc4F)cs3)C2)cc1	ZINC000045187300	563174323	/nfs/dbraw/zinc/17/43/23/563174323.db2.gz	AZDCECKQUJTDOU-NRFANRHFSA-N	1	0	451.611	5.405	1	10		JKCFRO
CN(C)c1ccc(C[NH+]2CCC(NC(=O)c3ccc(-c4cccc(Cl)c4)s3)CC2)cc1	ZINC000045188608	563174897	/nfs/dbraw/zinc/17/48/97/563174897.db2.gz	XTGMNCNGWKRGPI-UHFFFAOYSA-N	1	0	454.039	5.529	1	10		JKCFRO
Oc1ccccc1C[NH2+]Cc1ccc(-c2cnc(N3CCC[C@@H](c4ccccc4)C3)nc2)cc1	ZINC000045189736	563175283	/nfs/dbraw/zinc/17/52/83/563175283.db2.gz	UPHCQMNFOMSWDY-AREMUKBSSA-N	1	0	450.586	5.523	1	10		JKCFRO
COc1ccccc1NC(=O)O[C@H](COc1ccc(N)cc1)C[N@H+]1CC=C(c2ccccc2)CC1	ZINC000045228513	563180416	/nfs/dbraw/zinc/18/04/16/563180416.db2.gz	RKROHGIMTCVTMN-VWLOTQADSA-N	1	0	473.573	5.063	1	10		JKCFRO
Oc1ccc(Cl)cc1C[NH+]1CCC(CCO[C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	ZINC000045230790	563181181	/nfs/dbraw/zinc/18/11/81/563181181.db2.gz	YDRLXFKXZJHQFF-HHHXNRCGSA-N	1	0	470.440	7.107	1	10		JKCFRO
COc1cc2c(cc1Br)CC[N@H+](C/C=C/c1ccc(N(C)C)cc1)C[C@H]2c1ccccc1	ZINC000001541364	562920855	/nfs/dbraw/zinc/92/08/55/562920855.db2.gz	QFAQRVOFZAGAIX-GJTXFRBNSA-N	1	0	491.473	6.227	1	10		JKCFRO
CCN(CC)c1ccc([C@H](C[NH+]2CCCC2)n2cccc(-c3ccc(C(F)(F)F)cc3)c2=O)cc1	ZINC000013488444	562968285	/nfs/dbraw/zinc/96/82/85/562968285.db2.gz	XPGJLLTWODTDLV-SANMLTNESA-N	1	0	483.578	6.066	1	10		JKCFRO
CC(C)C[NH+]1CCN(c2ccc([C@@H]3c4ccc(O)cc4CCN3c3cccc(O)c3)cc2)CC1	ZINC000013607748	562979072	/nfs/dbraw/zinc/97/90/72/562979072.db2.gz	KOYKOWFMIFLPJS-GDLZYMKVSA-N	1	0	457.618	5.028	1	10		JKCFRO
COc1ccc([C@H]2Sc3ccccc3-n3c(C[NH2+]CCc4ccc(OC)c(OC)c4)ccc32)cc1	ZINC000013651967	562981818	/nfs/dbraw/zinc/98/18/18/562981818.db2.gz	FUMZQPBWMHAUOB-GDLZYMKVSA-N	1	0	486.637	6.031	1	10		JKCFRO
COc1ccc(N2CC[NH+](CCCC(=O)N[C@@H]3c4ccccc4CSc4ccccc43)CC2)cc1	ZINC000013820570	562997464	/nfs/dbraw/zinc/99/74/64/562997464.db2.gz	LCBBDDPAPCERBT-GDLZYMKVSA-N	1	0	487.669	5.109	1	10		JKCFRO
CCn1c(/C=C/C=C2/N(C)c3ccccc3C2(C)C)[n+](CCCOC(C)=O)c2nc3ccccc3nc21	ZINC000013822025	562997861	/nfs/dbraw/zinc/99/78/61/562997861.db2.gz	VWISKZNOWNHNEE-UHFFFAOYSA-N	1	0	496.635	5.170	1	10		JKCFRO
CCc1cc(OCCc2ccc(C[NH3+])c(O)c2)cc(OS(=O)(=O)c2cccc(Cl)c2Cl)c1	ZINC000013864357	563003982	/nfs/dbraw/zinc/00/39/82/563003982.db2.gz	JPWLWNNZWRYARI-UHFFFAOYSA-N	1	0	496.412	5.109	1	10		JKCFRO
CCCCCCN(C)c1ccc(Nc2c3ccc(N(C)C)cc3[nH+]c3cc(N(C)C)ccc32)cc1	ZINC000026579406	563031149	/nfs/dbraw/zinc/03/11/49/563031149.db2.gz	BQQFOJLNKQJPAR-UHFFFAOYSA-N	1	0	469.677	7.280	1	10		JKCFRO
CCCCCCC(=O)N(c1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1)S(C)(=O)=O	ZINC000026837276	563036661	/nfs/dbraw/zinc/03/66/61/563036661.db2.gz	PVNQGWBOTKKYHM-UHFFFAOYSA-N	1	0	475.614	6.395	1	10		JKCFRO
CCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)c(OC)c1	ZINC000026841612	563036783	/nfs/dbraw/zinc/03/67/83/563036783.db2.gz	WVXIXBVAEFTGOJ-UHFFFAOYSA-N	1	0	463.603	6.462	1	10		JKCFRO
Cc1cccc2c(Nc3ccc(NS(=O)(=O)c4ccc(N)cc4)cc3)c3cccc(C)c3[nH+]c12	ZINC000026842252	563036915	/nfs/dbraw/zinc/03/69/15/563036915.db2.gz	PHZNFAGFKGXYSF-UHFFFAOYSA-N	1	0	468.582	6.131	1	10		JKCFRO
C[NH+](C)CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc32)cc1	ZINC000026843530	563036928	/nfs/dbraw/zinc/03/69/28/563036928.db2.gz	WNZLNRMATFVRFS-UHFFFAOYSA-N	1	0	493.589	5.123	1	10		JKCFRO
Cc1ccc2c(nc3cc([N+](=O)[O-])ccc3c2Nc2ccc(NS(=O)(=O)CCCC[NH3+])cc2)c1C	ZINC000026847742	563037152	/nfs/dbraw/zinc/03/71/52/563037152.db2.gz	ILPVMFYQKKCARD-UHFFFAOYSA-N	1	0	493.589	5.137	1	10		JKCFRO
CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Nc3c4ccccc4[nH+]c4ccccc43)cc2)cc1	ZINC000026852214	563037388	/nfs/dbraw/zinc/03/73/88/563037388.db2.gz	CLHVZPHFBNWAIA-UHFFFAOYSA-N	1	0	482.565	5.891	1	10		JKCFRO
CNC(=O)OCc1cc(NC(=O)OC(C)(C)C)cc(Nc2c3ccccc3[nH+]c3ccccc32)c1	ZINC000026953228	563038047	/nfs/dbraw/zinc/03/80/47/563038047.db2.gz	PULGKOWKDAKQKY-UHFFFAOYSA-N	1	0	472.545	6.335	1	10		JKCFRO
CN(C)c1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c3ccccc3ccc12	ZINC000027727926	563050572	/nfs/dbraw/zinc/05/05/72/563050572.db2.gz	FDIZUUVSMFGSRY-UHFFFAOYSA-N	1	0	456.571	5.722	1	10		JKCFRO
CC[NH+](CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(C2CCCCC2)c1O	ZINC000028004725	563054517	/nfs/dbraw/zinc/05/45/17/563054517.db2.gz	DEYRSMHOIPBBAO-UHFFFAOYSA-N	1	0	454.014	6.465	1	10		JKCFRO
CC[NH+](CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccccc2Cl)c1O	ZINC000028006899	563054556	/nfs/dbraw/zinc/05/45/56/563054556.db2.gz	ZIFNMQPYUNOYCU-UHFFFAOYSA-N	1	0	482.411	6.738	1	10		JKCFRO
CC[C@@H](C)[NH2+]Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2ccc(Cl)cc2)c1O	ZINC000028006277	563054598	/nfs/dbraw/zinc/05/45/98/563054598.db2.gz	WJXGIFLUCHAHBG-MRXNPFEDSA-N	1	0	466.412	7.546	1	10		JKCFRO
CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2ccc(C(F)(F)F)cc2)c1O	ZINC000028009200	563054635	/nfs/dbraw/zinc/05/46/35/563054635.db2.gz	KAVCTRYFWOUUQO-UHFFFAOYSA-N	1	0	499.964	7.865	1	10		JKCFRO
CC[NH+](CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2cccc(F)c2)c1O	ZINC000028007993	563054681	/nfs/dbraw/zinc/05/46/81/563054681.db2.gz	SMSGWVBFJQCVJA-UHFFFAOYSA-N	1	0	465.956	6.224	1	10		JKCFRO
CC[NH+](CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccccc2F)c1O	ZINC000028010166	563054755	/nfs/dbraw/zinc/05/47/55/563054755.db2.gz	BOSRFXLQTWVIFF-UHFFFAOYSA-N	1	0	465.956	6.224	1	10		JKCFRO
CC[NH+](CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(Cc2ccccc2)c1O	ZINC000028016061	563055037	/nfs/dbraw/zinc/05/50/37/563055037.db2.gz	RELDOGZRZRKSJM-UHFFFAOYSA-N	1	0	461.993	6.008	1	10		JKCFRO
Oc1c(C[NH2+]C2CCCCC2)cc(Nc2ccnc3cc(Cl)ccc32)cc1-c1ccc(Cl)cc1	ZINC000028019152	563055144	/nfs/dbraw/zinc/05/51/44/563055144.db2.gz	OGRXKTKBWQJFCF-UHFFFAOYSA-N	1	0	492.450	8.080	1	10		JKCFRO
COC(=O)c1c2c(oc3c2C(=O)c2ccccc2C3=O)c2ccccc2c1OCC[NH+]1CCCCC1	ZINC000028568271	563070037	/nfs/dbraw/zinc/07/00/37/563070037.db2.gz	KSKXCLMAVSEKHS-UHFFFAOYSA-N	1	0	483.520	5.013	1	10		JKCFRO
CC(C)(C)[NH2+]Cc1c(O)cc(-c2ccc(Cl)cc2)cc1Nc1ccnc2cc(Cl)ccc21	ZINC000028603954	563071459	/nfs/dbraw/zinc/07/14/59/563071459.db2.gz	KRDCCDQVCAMJFQ-UHFFFAOYSA-N	1	0	466.412	7.546	1	10		JKCFRO
Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)Nc4cccc(N5CC[NH+](C)CC5)c4)cc3)c2)o1	ZINC000029131395	563097172	/nfs/dbraw/zinc/09/71/72/563097172.db2.gz	MKSXAEYEPZJNDW-UHFFFAOYSA-N	1	0	467.573	5.025	1	10		JKCFRO
CN1CC[NH+](CCCCC2(C)COC(c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)OC2)CC1	ZINC000029216672	563098651	/nfs/dbraw/zinc/09/86/51/563098651.db2.gz	HFXJICTTWKMXRY-UHFFFAOYSA-N	1	0	474.649	5.213	1	10		JKCFRO
CC(C)c1cccc(C(C)C)c1NC(=O)NC[C@@H](Cc1ccccc1)[NH2+]Cc1ccccc1O	ZINC000029483915	563105487	/nfs/dbraw/zinc/10/54/87/563105487.db2.gz	FIAQNKRHOLWVFD-XMMPIXPASA-N	1	0	459.634	6.162	1	10		JKCFRO
CCn1c(=O)c(=CC=C2C=CC=CN2CC)sc1=Cc1sc2ccc3ccccc3c2[n+]1CC	ZINC000036447437	563130258	/nfs/dbraw/zinc/13/02/58/563130258.db2.gz	UIVAEKICXHDHTO-OCQVVQNISA-N	1	0	486.686	6.491	1	10		JKCFRO
O=C(C[NH2+]Cc1ccccc1)N[C@@H](c1ccccc1Cl)c1cc(Cl)c2cccnc2c1O	ZINC000040404297	563139898	/nfs/dbraw/zinc/13/98/98/563139898.db2.gz	UCPKPRVNGGFKLI-QHCPKHFHSA-N	1	0	466.368	5.243	1	10		JKCFRO
CN(C)c1ccc(C[N@@H+]2CC[C@H](CNC(=O)c3cc(-c4ccccc4Cl)cs3)C2)cc1	ZINC000045193337	563176608	/nfs/dbraw/zinc/17/66/08/563176608.db2.gz	MUTDFYARUANMCX-LJQANCHMSA-N	1	0	454.039	5.386	1	10		JKCFRO
CC[N@H+](CCNC(=O)Nc1ccccc1)Cc1cc(Nc2ccnc3cc(Cl)ccc32)ccc1O	ZINC000045300481	563185582	/nfs/dbraw/zinc/18/55/82/563185582.db2.gz	KXCAIPNSWURICF-UHFFFAOYSA-N	1	0	490.007	5.981	1	10		JKCFRO
CCN1c2ccc(OC)cc2C=C/C1=C\c1sc2ccc(-c3ccccc3)cc2[n+]1CCO	ZINC000045301507	563185770	/nfs/dbraw/zinc/18/57/70/563185770.db2.gz	QISRTSHAGWMLOA-UHFFFAOYSA-N	1	0	455.603	5.751	1	10		JKCFRO
CCCCCCNc1ccc(Nc2c3ccc(N(C)C)cc3[nH+]c3cc(N(C)C)ccc32)cc1	ZINC000053151290	563205113	/nfs/dbraw/zinc/20/51/13/563205113.db2.gz	ZMVOIGMLNLUEQT-UHFFFAOYSA-N	1	0	455.650	7.256	1	10		JKCFRO