smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(NS(=O)(=O)c2cccc(C(=O)/N=C3\[NH+]=C4C=CC=CN4Cc4ccccc43)c2)cc1	ZINC000006250853	524695426	/nfs/dbraw/zinc/69/54/26/524695426.db2.gz	DGDYAUJIIHHLKJ-WCTVFOPTSA-N	1	2	498.564	4.381	40	30		JIEBLO
O=[N+]([O-])c1ccc(N=NC2CCCCCC2)c(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)c1	ZINC000059490073	569605962	/nfs/dbraw/zinc/60/59/62/569605962.db2.gz	BURHKAPULQNRKR-UHFFFAOYSA-N	1	2	485.610	4.223	40	30		JIEBLO
O=C1Nc2ccc(F)cc2[C@]12Nc1ccccc1-c1c(=O)[nH]c(SCc3ccccc3Cl)n[n+]12	ZINC000261363966	570168184	/nfs/dbraw/zinc/16/81/84/570168184.db2.gz	ITHMFVZEJOBAHN-XMMPIXPASA-O	1	2	492.943	4.300	40	30		JIEBLO
C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1cc([N+](=O)[O-])ccc1N[NH+]=Cc1ccc(N(C)C)cc1	ZINC000059523103	569606654	/nfs/dbraw/zinc/60/66/54/569606654.db2.gz	IIWBSBBHURMRPP-FZFUSBCCSA-N	1	2	459.572	4.058	40	30		JIEBLO
CCn1c(C)cc(/C=C2\SC(=Nc3ccccc3)N(CCC[NH+]3CCOCC3)C2=O)c1C	ZINC000409103773	570129357	/nfs/dbraw/zinc/12/93/57/570129357.db2.gz	YNVWWBMCYPPKHZ-YJMOJNCUSA-N	1	2	452.624	4.451	40	30		JIEBLO
C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CC)[C@@H]2c1ccc(OC)c(Cl)c1	ZINC000261363956	570168191	/nfs/dbraw/zinc/16/81/91/570168191.db2.gz	IRWTXRONGZURSU-QFIPXVFZSA-O	1	2	469.974	4.380	40	30		JIEBLO
C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1c(OC(C)=O)ccc2ccccc21	ZINC000261366020	570169417	/nfs/dbraw/zinc/16/94/17/570169417.db2.gz	WYYUSBQYOWPCAD-AREMUKBSSA-O	1	2	499.572	4.407	40	30		JIEBLO
N#Cc1ccccc1COc1ccccc1[C@H]1C([N+](=O)[O-])[C@@]2(C(=O)Nc3ccccc32)[N@H+]2CCC[C@@H]12	ZINC000408565488	570203299	/nfs/dbraw/zinc/20/32/99/570203299.db2.gz	KZJVWINTGUGMRU-DTOIDXSMSA-N	1	2	480.524	4.192	40	30		JIEBLO
N#Cc1ccccc1COc1ccccc1[C@H]1C([N+](=O)[O-])[C@@]2(C(=O)Nc3ccccc32)[N@@H+]2CCC[C@@H]12	ZINC000408565488	570203301	/nfs/dbraw/zinc/20/33/01/570203301.db2.gz	KZJVWINTGUGMRU-DTOIDXSMSA-N	1	2	480.524	4.192	40	30		JIEBLO
N#CCn1cc(/C=C2\SC(=Nc3ccccc3)N(CCC[NH+]3CCOCC3)C2=O)c2ccccc21	ZINC000409381798	195512733	/nfs/dbraw/zinc/51/27/33/195512733.db2.gz	JSEFYGRBVFJCGA-QCQKYHKLSA-N	1	2	485.613	4.491	40	30		JIEBLO
COc1cc(C=[NH+]Nc2ccc([N+](=O)[O-])cc2)c(OC)cc1C=NNc1ccc([N+](=O)[O-])cc1	ZINC000016194729	521993040	/nfs/dbraw/zinc/99/30/40/521993040.db2.gz	XNGCQSXXESZKDM-RNIAWFEPSA-N	1	2	464.438	4.412	40	30		JIEBLO
CCOc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)c2ccccc2NC3=O)ccc1OCc1ccccc1C#N	ZINC000408563838	570202351	/nfs/dbraw/zinc/20/23/51/570202351.db2.gz	BBHYHVVRHRJGFH-WIEHBUQCSA-N	1	2	498.539	4.104	40	30		JIEBLO
CCOc1cc([C@@H]2[C@H](C)[NH2+][C@@]3(c4ccccc4NC3=O)[C@H]2[N+](=O)[O-])ccc1OCc1ccccc1C#N	ZINC000408563838	570202352	/nfs/dbraw/zinc/20/23/52/570202352.db2.gz	BBHYHVVRHRJGFH-WIEHBUQCSA-N	1	2	498.539	4.104	40	30		JIEBLO
CCOc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)c2ccccc2NC3=O)ccc1OCc1ccccc1C#N	ZINC000408563835	570202364	/nfs/dbraw/zinc/20/23/64/570202364.db2.gz	BBHYHVVRHRJGFH-NNTPKUOVSA-N	1	2	498.539	4.104	40	30		JIEBLO
CCOc1cc([C@H]2[C@@H]([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)c2ccccc2NC3=O)ccc1OCc1ccccc1C#N	ZINC000408563835	570202365	/nfs/dbraw/zinc/20/23/65/570202365.db2.gz	BBHYHVVRHRJGFH-NNTPKUOVSA-N	1	2	498.539	4.104	40	30		JIEBLO
CC(C=Cc1ccc(N(C)C)cc1)=[NH+]NC1=NC(=O)C[C@H](C(=O)Nc2ccc(Cl)cc2)S1	ZINC000015974245	519347393	/nfs/dbraw/zinc/34/73/93/519347393.db2.gz	OMJDLVFBFYYCEA-TZGGXPEESA-N	1	2	469.998	4.412	40	30		JIEBLO
C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1cc([N+](=O)[O-])ccc1N[NH+]=Cc1ccc(N(C)C)cc1	ZINC000059523105	569606580	/nfs/dbraw/zinc/60/65/80/569606580.db2.gz	IIWBSBBHURMRPP-LQNXDWILSA-N	1	2	459.572	4.058	40	30		JIEBLO
CC[NH+](CC)c1ccc(N2C(=NC(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101301348	569790419	/nfs/dbraw/zinc/79/04/19/569790419.db2.gz	XXZVRVGYTIDCRB-LDSXRLKVSA-N	1	2	492.066	4.030	40	30		JIEBLO
COS(=O)(=O)c1ccc(C)cc1[C@@H]1CO[C@@](Cn2cc[nH+]c2)(c2ccc(Cl)cc2Cl)O1	ZINC000263584724	570170744	/nfs/dbraw/zinc/17/07/44/570170744.db2.gz	ZZZAMCALANSIPA-PZJWPPBQSA-N	1	2	483.373	4.475	40	30		JIEBLO
N#Cc1ccccc1COc1ccccc1[C@H]1C([N+](=O)[O-])[C@]2(C(=O)Nc3ccccc32)[N@H+]2CCC[C@@H]12	ZINC000408565495	570203310	/nfs/dbraw/zinc/20/33/10/570203310.db2.gz	KZJVWINTGUGMRU-JGDRUYDSSA-N	1	2	480.524	4.192	40	30		JIEBLO
N#Cc1ccccc1COc1ccccc1[C@H]1C([N+](=O)[O-])[C@]2(C(=O)Nc3ccccc32)[N@@H+]2CCC[C@@H]12	ZINC000408565495	570203311	/nfs/dbraw/zinc/20/33/11/570203311.db2.gz	KZJVWINTGUGMRU-JGDRUYDSSA-N	1	2	480.524	4.192	40	30		JIEBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccccc2C#N)c(Cl)c1	ZINC000408571099	570204683	/nfs/dbraw/zinc/20/46/83/570204683.db2.gz	NMWRSOUPKOFLMK-LXISHSFJSA-N	1	2	488.931	4.359	40	30		JIEBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccccc2C#N)c(Cl)c1	ZINC000408571099	570204684	/nfs/dbraw/zinc/20/46/84/570204684.db2.gz	NMWRSOUPKOFLMK-LXISHSFJSA-N	1	2	488.931	4.359	40	30		JIEBLO
CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1	ZINC000020444901	521067933	/nfs/dbraw/zinc/06/79/33/521067933.db2.gz	RLGIUQRNVNCZEX-ZLRXHDJFSA-N	1	2	497.686	4.157	40	30		JIEBLO
COc1ccc(C(=O)N2CC[NH+](CCOc3ccc(/C=C\C(=O)c4ccccc4)cc3)CC2)cc1	ZINC000013406670	555396646	/nfs/dbraw/zinc/39/66/46/555396646.db2.gz	RXWHMDVHONTTHX-SXGWCWSVSA-N	1	2	470.569	4.428	40	30		JIEBLO
CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1	ZINC000408741491	570032303	/nfs/dbraw/zinc/03/23/03/570032303.db2.gz	MGURWABONDPJOP-ZMPUUUETSA-N	1	2	473.396	4.062	40	30		JIEBLO
C=CCN(C)C(=O)CCc1c(C)nc2cc([C@@H]3CCC[N@H+](Cc4cccc(C)c4)C3)[nH]n2c1=O	ZINC000257282578	570133432	/nfs/dbraw/zinc/13/34/32/570133432.db2.gz	OUJCEKBOAIYPJK-JOCHJYFZSA-N	1	2	461.610	4.008	40	30		JIEBLO
C=CCN(C)C(=O)CCc1c(C)nc2cc([C@@H]3CCC[N@@H+](Cc4cccc(C)c4)C3)[nH]n2c1=O	ZINC000257282578	570133433	/nfs/dbraw/zinc/13/34/33/570133433.db2.gz	OUJCEKBOAIYPJK-JOCHJYFZSA-N	1	2	461.610	4.008	40	30		JIEBLO
C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CC)[C@H]2c1ccc(OC)c(Cl)c1	ZINC000261363955	570168272	/nfs/dbraw/zinc/16/82/72/570168272.db2.gz	IRWTXRONGZURSU-JOCHJYFZSA-O	1	2	469.974	4.380	40	30		JIEBLO
C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(Br)s1	ZINC000261366004	570169356	/nfs/dbraw/zinc/16/93/56/570169356.db2.gz	WWRQBIJPTTUOPD-GOSISDBHSA-O	1	2	476.401	4.152	40	30		JIEBLO
COc1ccc(-n2ncc3c2nc[nH+]c3SCC(=O)Nc2sc3c(c2C#N)CCCC3)cc1	ZINC000012643562	195072693	/nfs/dbraw/zinc/07/26/93/195072693.db2.gz	PYLMBBBEZJBTGP-UHFFFAOYSA-N	1	2	476.587	4.367	40	30		JIEBLO
C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CC)[C@@H]2c1cccc(OCC)c1OC	ZINC000261365126	570168878	/nfs/dbraw/zinc/16/88/78/570168878.db2.gz	QEJIEPLCBXFFMW-DEOSSOPVSA-O	1	2	479.582	4.126	40	30		JIEBLO
C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1c(OC(C)=O)ccc2ccccc21	ZINC000261366021	570169347	/nfs/dbraw/zinc/16/93/47/570169347.db2.gz	WYYUSBQYOWPCAD-SANMLTNESA-O	1	2	499.572	4.407	40	30		JIEBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccc(OCc2ccccc2C#N)c(Cl)c1	ZINC000408571100	570204696	/nfs/dbraw/zinc/20/46/96/570204696.db2.gz	NMWRSOUPKOFLMK-OSRWISBYSA-N	1	2	488.931	4.359	40	30		JIEBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@H]1c1ccc(OCc2ccccc2C#N)c(Cl)c1	ZINC000408571100	570204697	/nfs/dbraw/zinc/20/46/97/570204697.db2.gz	NMWRSOUPKOFLMK-OSRWISBYSA-N	1	2	488.931	4.359	40	30		JIEBLO
CC(C=Cc1ccc(N(C)C)cc1)=[NH+]NC1=NC(=O)C[C@@H](C(=O)Nc2ccc(Cl)cc2)S1	ZINC000015974244	519346614	/nfs/dbraw/zinc/34/66/14/519346614.db2.gz	OMJDLVFBFYYCEA-BSBHRBTOSA-N	1	2	469.998	4.412	40	30		JIEBLO
CC[NH+](CC)c1ccc(N2C(=NC(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101301360	569790384	/nfs/dbraw/zinc/79/03/84/569790384.db2.gz	PYONLGQLJJKDSY-LDSXRLKVSA-N	1	2	492.066	4.030	40	30		JIEBLO
Cc1ccc(CSc2n[n+]3c(c(=O)[nH]2)-c2ccccc2N[C@]32C(=O)Nc3ccc(Cl)cc32)cc1	ZINC000261362082	570167397	/nfs/dbraw/zinc/16/73/97/570167397.db2.gz	CAIJBMAAWABKFG-VWLOTQADSA-O	1	2	488.980	4.470	40	30		JIEBLO
O=C1Nc2ccc(Cl)cc2[C@]12Nc1ccccc1-c1c(=O)[nH]c(SCc3ccccc3F)n[n+]12	ZINC000261363380	570167891	/nfs/dbraw/zinc/16/78/91/570167891.db2.gz	RFIFYLNFJIKXPC-XMMPIXPASA-O	1	2	492.943	4.300	40	30		JIEBLO
CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1	ZINC000020444896	521069699	/nfs/dbraw/zinc/06/96/99/521069699.db2.gz	RLGIUQRNVNCZEX-SJPQPCSQSA-N	1	2	497.686	4.157	40	30		JIEBLO
O/N=C(\c1c[nH]c2ccccc12)[C@@H](O)[C@@H](c1ccc(Cl)cc1)[NH+]1CCN(c2ccccn2)CC1	ZINC000068561972	569691174	/nfs/dbraw/zinc/69/11/74/569691174.db2.gz	KQDPOEKIIQHQTO-IETYAIJZSA-N	1	2	475.980	4.319	40	30		JIEBLO
C#Cc1cccc(Oc2ccc(-c3nn([C@@H]4CCCN(C(=O)C=C)C4)c4nc[nH+]c(N)c34)cc2)c1	ZINC000207124650	569874802	/nfs/dbraw/zinc/87/48/02/569874802.db2.gz	SFTPIUYKBLYRKF-HXUWFJFHSA-N	1	2	464.529	4.199	40	30		JIEBLO
N#Cc1ccccc1COc1ccccc1[C@H]1C([N+](=O)[O-])[C@@]2(C(=O)Nc3ccccc32)[N@H+]2CCC[C@@H]12	ZINC000408565493	570203394	/nfs/dbraw/zinc/20/33/94/570203394.db2.gz	KZJVWINTGUGMRU-IWEUKVTLSA-N	1	2	480.524	4.192	40	30		JIEBLO
N#Cc1ccccc1COc1ccccc1[C@H]1C([N+](=O)[O-])[C@@]2(C(=O)Nc3ccccc32)[N@@H+]2CCC[C@@H]12	ZINC000408565493	570203395	/nfs/dbraw/zinc/20/33/95/570203395.db2.gz	KZJVWINTGUGMRU-IWEUKVTLSA-N	1	2	480.524	4.192	40	30		JIEBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccccc2C#N)c(Cl)c1	ZINC000408571098	570204690	/nfs/dbraw/zinc/20/46/90/570204690.db2.gz	NMWRSOUPKOFLMK-DWSPACKXSA-N	1	2	488.931	4.359	40	30		JIEBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccccc2C#N)c(Cl)c1	ZINC000408571098	570204691	/nfs/dbraw/zinc/20/46/91/570204691.db2.gz	NMWRSOUPKOFLMK-DWSPACKXSA-N	1	2	488.931	4.359	40	30		JIEBLO
O=C1c2ccccc2C(=O)C1=Cc1cc([N+](=O)[O-])ccc1N1CC[NH+](Cc2ccccc2)CC1	ZINC000059490103	569605975	/nfs/dbraw/zinc/60/59/75/569605975.db2.gz	RZMKPAWPXNSOMC-UHFFFAOYSA-N	1	2	453.498	4.380	40	30		JIEBLO
N#Cc1ccccc1COc1ccc([C@H]2C([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)[N@H+]3CCC[C@@H]23)cc1	ZINC000408563505	570202198	/nfs/dbraw/zinc/20/21/98/570202198.db2.gz	AQAVSDFHIFWDJS-WLBXEJSFSA-N	1	2	480.524	4.192	40	30		JIEBLO
N#Cc1ccccc1COc1ccc([C@H]2C([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)[N@@H+]3CCC[C@@H]23)cc1	ZINC000408563505	570202199	/nfs/dbraw/zinc/20/21/99/570202199.db2.gz	AQAVSDFHIFWDJS-WLBXEJSFSA-N	1	2	480.524	4.192	40	30		JIEBLO
N#Cc1ccccc1COc1ccc([C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1	ZINC000408563505	570202200	/nfs/dbraw/zinc/20/22/00/570202200.db2.gz	AQAVSDFHIFWDJS-WLBXEJSFSA-N	1	2	480.524	4.192	40	30		JIEBLO
N#Cc1ccccc1COc1ccc([C@@H]2[C@@H]3CCC[N@H+]3[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1	ZINC000408563505	570202201	/nfs/dbraw/zinc/20/22/01/570202201.db2.gz	AQAVSDFHIFWDJS-WLBXEJSFSA-N	1	2	480.524	4.192	40	30		JIEBLO
CCOc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)c2ccccc2NC3=O)ccc1OCc1ccccc1C#N	ZINC000408563831	570202334	/nfs/dbraw/zinc/20/23/34/570202334.db2.gz	BBHYHVVRHRJGFH-AOXBBBCMSA-N	1	2	498.539	4.104	40	30		JIEBLO
CCOc1cc([C@@H]2[C@H](C)[NH2+][C@]3(c4ccccc4NC3=O)[C@H]2[N+](=O)[O-])ccc1OCc1ccccc1C#N	ZINC000408563831	570202335	/nfs/dbraw/zinc/20/23/35/570202335.db2.gz	BBHYHVVRHRJGFH-AOXBBBCMSA-N	1	2	498.539	4.104	40	30		JIEBLO
Cc1cc(N[NH+]=Cc2ccc(N(C)CCS(=O)(=O)OCC(F)(F)F)cc2)nc2ccccc12	ZINC000012524503	525044451	/nfs/dbraw/zinc/04/44/51/525044451.db2.gz	SUEHHEGCNLZOSM-VULFUBBASA-N	1	2	480.512	4.334	40	30		JIEBLO
C=CCc1c2c3ccnc4c3n(c2ccc1OCC(=O)NCCCn1cc[nH+]c1)c(=O)c1ccccc14	ZINC000008764728	554665327	/nfs/dbraw/zinc/66/53/27/554665327.db2.gz	JEOMVVPHBKNZOT-UHFFFAOYSA-N	1	2	491.551	4.102	40	30	biogenic	JIEBLO
CC1=C[C@@H](CNC(=O)c2ccc(C#N)cc2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(c2cccc[nH+]2)CC1	ZINC000030881705	556386635	/nfs/dbraw/zinc/38/66/35/556386635.db2.gz	KWHYLSHTQBSBAP-QKDODKLFSA-N	1	2	499.659	4.277	40	30	biogenic,in-vitro	JIEBLO
CC[NH+](CC)c1ccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101301321	569790382	/nfs/dbraw/zinc/79/03/82/569790382.db2.gz	ZQEAYRAGORUADO-KDAGDKNYSA-N	1	2	463.669	4.105	40	30		JIEBLO
CC[NH+](CC)c1ccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101301330	569790386	/nfs/dbraw/zinc/79/03/86/569790386.db2.gz	ZQEAYRAGORUADO-DGACYOFESA-N	1	2	463.669	4.105	40	30		JIEBLO
CCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@]21C(=O)Nc2ccc(F)cc21	ZINC000261362933	570167735	/nfs/dbraw/zinc/16/77/35/570167735.db2.gz	NRHSZEZIOFSATB-HSZRJFAPSA-O	1	2	452.535	4.027	40	30		JIEBLO
C[N@@H+]1CCc2c(C#N)c(NC(=O)CSc3n[nH]c(-c4ccc(Cl)cc4Cl)n3)sc2C1	ZINC000408580996	570206733	/nfs/dbraw/zinc/20/67/33/570206733.db2.gz	FVCYWXNFMVRGDY-UHFFFAOYSA-N	1	2	479.418	4.430	40	30		JIEBLO
C[N@H+]1CCc2c(C#N)c(NC(=O)CSc3n[nH]c(-c4ccc(Cl)cc4Cl)n3)sc2C1	ZINC000408580996	570206734	/nfs/dbraw/zinc/20/67/34/570206734.db2.gz	FVCYWXNFMVRGDY-UHFFFAOYSA-N	1	2	479.418	4.430	40	30		JIEBLO
C[N@@H+]1CCc2c(C#N)c(NC(=O)CSc3nc(-c4ccc(Cl)cc4Cl)n[nH]3)sc2C1	ZINC000408580996	570206735	/nfs/dbraw/zinc/20/67/35/570206735.db2.gz	FVCYWXNFMVRGDY-UHFFFAOYSA-N	1	2	479.418	4.430	40	30		JIEBLO
C[N@H+]1CCc2c(C#N)c(NC(=O)CSc3nc(-c4ccc(Cl)cc4Cl)n[nH]3)sc2C1	ZINC000408580996	570206736	/nfs/dbraw/zinc/20/67/36/570206736.db2.gz	FVCYWXNFMVRGDY-UHFFFAOYSA-N	1	2	479.418	4.430	40	30		JIEBLO
CCOc1ccc2nc3c(cc2c1)CN(CCO)/C(=[NH+]\CCc1ccc(OC)c(OC)c1)S3	ZINC000100408375	569759324	/nfs/dbraw/zinc/75/93/24/569759324.db2.gz	HJTCOHLECHMYDV-OCEACIFDSA-N	1	2	467.591	4.149	40	30		JIEBLO
CC[NH+](CC)c1ccc(N2C(=NC(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101301346	569790415	/nfs/dbraw/zinc/79/04/15/569790415.db2.gz	XXZVRVGYTIDCRB-ZILRHYJXSA-N	1	2	492.066	4.030	40	30		JIEBLO
O/N=C(\c1c[nH]c2ccccc12)[C@H](O)[C@H](c1ccc(Cl)cc1)[NH+]1CCN(c2ccccn2)CC1	ZINC000068561975	569691140	/nfs/dbraw/zinc/69/11/40/569691140.db2.gz	KQDPOEKIIQHQTO-YUBXZRBFSA-N	1	2	475.980	4.319	40	30		JIEBLO
CC[NH+](CC)c1ccc(N2C(=NC(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101301358	569790358	/nfs/dbraw/zinc/79/03/58/569790358.db2.gz	PYONLGQLJJKDSY-ZILRHYJXSA-N	1	2	492.066	4.030	40	30		JIEBLO
C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(Br)s1	ZINC000261366005	570169358	/nfs/dbraw/zinc/16/93/58/570169358.db2.gz	WWRQBIJPTTUOPD-SFHVURJKSA-O	1	2	476.401	4.152	40	30		JIEBLO
C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1cc(Br)c(O)c(OCC)c1	ZINC000261366381	570169580	/nfs/dbraw/zinc/16/95/80/570169580.db2.gz	ZIELFBIUNMLCMY-LJQANCHMSA-O	1	2	488.387	4.254	40	30		JIEBLO
N#Cc1ccccc1COc1ccc([C@H]2C([N+](=O)[O-])[C@@]3(C(=O)Nc4ccccc43)[N@H+]3CCC[C@@H]23)cc1	ZINC000408563503	570202221	/nfs/dbraw/zinc/20/22/21/570202221.db2.gz	AQAVSDFHIFWDJS-RVUATISTSA-N	1	2	480.524	4.192	40	30		JIEBLO
N#Cc1ccccc1COc1ccc([C@H]2C([N+](=O)[O-])[C@@]3(C(=O)Nc4ccccc43)[N@@H+]3CCC[C@@H]23)cc1	ZINC000408563503	570202222	/nfs/dbraw/zinc/20/22/22/570202222.db2.gz	AQAVSDFHIFWDJS-RVUATISTSA-N	1	2	480.524	4.192	40	30		JIEBLO
N#Cc1ccccc1COc1ccc([C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1	ZINC000408563503	570202223	/nfs/dbraw/zinc/20/22/23/570202223.db2.gz	AQAVSDFHIFWDJS-RVUATISTSA-N	1	2	480.524	4.192	40	30		JIEBLO
N#Cc1ccccc1COc1ccc([C@@H]2[C@@H]3CCC[N@H+]3[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1	ZINC000408563503	570202224	/nfs/dbraw/zinc/20/22/24/570202224.db2.gz	AQAVSDFHIFWDJS-RVUATISTSA-N	1	2	480.524	4.192	40	30		JIEBLO
O=C1Nc2cc([N+](=O)[O-])ccc2NC1=C([NH2+]Nc1ccccc1)[C@H](O)c1cccc([N+](=O)[O-])c1	ZINC000017215328	556242196	/nfs/dbraw/zinc/24/21/96/556242196.db2.gz	RKTAPZMROCFGAE-XOXKLXHHSA-N	1	2	462.422	4.087	40	30		JIEBLO
CC[NH+](CC)c1ccc(N2C(=NC(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101301342	569790393	/nfs/dbraw/zinc/79/03/93/569790393.db2.gz	XXZVRVGYTIDCRB-VFVLKVLPSA-N	1	2	492.066	4.030	40	30		JIEBLO
CC[NH+](CC)c1ccc(N2C(=NC(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101301364	569790417	/nfs/dbraw/zinc/79/04/17/569790417.db2.gz	PYONLGQLJJKDSY-UIJGKTELSA-N	1	2	492.066	4.030	40	30		JIEBLO
CCOc1cc2c(cc1/C=C1/SC(=Nc3ccccc3)N(CCC[NH+]3CCOCC3)C1=O)OCO2	ZINC000254800053	570106298	/nfs/dbraw/zinc/10/62/98/570106298.db2.gz	DJJMZEYRPQUYQG-GUGSDYAWSA-N	1	2	495.601	4.140	40	30		JIEBLO
COc1cc(C)c(/C=C2\SC(=Nc3ccccc3)N(CCC[NH+]3CCOCC3)C2=O)cc1OC	ZINC000408547989	570194087	/nfs/dbraw/zinc/19/40/87/570194087.db2.gz	BKCNOMOFTHTSNW-MMKHHPBPSA-N	1	2	481.618	4.339	40	30		JIEBLO
N#Cc1ccccc1COc1ccc([C@H]2C([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)[N@H+]3CCC[C@@H]23)cc1	ZINC000408563502	570202280	/nfs/dbraw/zinc/20/22/80/570202280.db2.gz	AQAVSDFHIFWDJS-QALYSUAOSA-N	1	2	480.524	4.192	40	30		JIEBLO
N#Cc1ccccc1COc1ccc([C@H]2C([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)[N@@H+]3CCC[C@@H]23)cc1	ZINC000408563502	570202282	/nfs/dbraw/zinc/20/22/82/570202282.db2.gz	AQAVSDFHIFWDJS-QALYSUAOSA-N	1	2	480.524	4.192	40	30		JIEBLO
N#Cc1ccccc1COc1ccc([C@H]2[C@@H]([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)[N@H+]3CCC[C@@H]23)cc1	ZINC000408563502	570202284	/nfs/dbraw/zinc/20/22/84/570202284.db2.gz	AQAVSDFHIFWDJS-QALYSUAOSA-N	1	2	480.524	4.192	40	30		JIEBLO
N#Cc1ccccc1COc1ccc([C@H]2[C@@H]([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)[N@@H+]3CCC[C@@H]23)cc1	ZINC000408563502	570202286	/nfs/dbraw/zinc/20/22/86/570202286.db2.gz	AQAVSDFHIFWDJS-QALYSUAOSA-N	1	2	480.524	4.192	40	30		JIEBLO
CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1	ZINC000020444891	521067211	/nfs/dbraw/zinc/06/72/11/521067211.db2.gz	RLGIUQRNVNCZEX-WRBPGETISA-N	1	2	497.686	4.157	40	30		JIEBLO
CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1	ZINC000020444906	521068908	/nfs/dbraw/zinc/06/89/08/521068908.db2.gz	RLGIUQRNVNCZEX-XUDGMRMMSA-N	1	2	497.686	4.157	40	30		JIEBLO
O/N=C(\c1c[nH]c2ccccc12)[C@H](O)[C@@H](c1ccc(Cl)cc1)[NH+]1CCN(c2ccccn2)CC1	ZINC000068561968	569691083	/nfs/dbraw/zinc/69/10/83/569691083.db2.gz	KQDPOEKIIQHQTO-QEVLPLDESA-N	1	2	475.980	4.319	40	30		JIEBLO
COc1ccccc1NS(=O)(=O)c1cccc(C(=O)/N=C2/[NH+]=C3C=CC=CN3Cc3ccccc32)c1	ZINC000102944318	569829727	/nfs/dbraw/zinc/82/97/27/569829727.db2.gz	LALDWCLHNZRZNR-PBBVDAKRSA-N	1	2	498.564	4.381	40	30		JIEBLO
CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@]21C(=O)Nc2ccc(Br)cc21	ZINC000261362336	570167601	/nfs/dbraw/zinc/16/76/01/570167601.db2.gz	HVWXJIBXKSBBGM-QFIPXVFZSA-O	1	2	499.414	4.260	40	30		JIEBLO
N#Cc1ccccc1COc1ccccc1[C@H]1C([N+](=O)[O-])[C@]2(C(=O)Nc3ccccc32)[N@H+]2CCC[C@@H]12	ZINC000408565491	570203288	/nfs/dbraw/zinc/20/32/88/570203288.db2.gz	KZJVWINTGUGMRU-HDEUIXPWSA-N	1	2	480.524	4.192	40	30		JIEBLO
N#Cc1ccccc1COc1ccccc1[C@H]1C([N+](=O)[O-])[C@]2(C(=O)Nc3ccccc32)[N@@H+]2CCC[C@@H]12	ZINC000408565491	570203290	/nfs/dbraw/zinc/20/32/90/570203290.db2.gz	KZJVWINTGUGMRU-HDEUIXPWSA-N	1	2	480.524	4.192	40	30		JIEBLO
COc1ccc(/N=C/c2ccc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])c2)cc1	ZINC000059488830	569605572	/nfs/dbraw/zinc/60/55/72/569605572.db2.gz	UIEMNSVEOXMEJJ-JVWAILMASA-N	1	2	474.517	4.405	40	30		JIEBLO
C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34/C=[NH+]/C3CCCCC3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	ZINC000049851207	569850116	/nfs/dbraw/zinc/85/01/16/569850116.db2.gz	YLGZIVFTZIXXIM-IWISXKLLSA-N	1	2	485.665	4.103	40	30		JIEBLO
N#Cc1ccccc1COc1ccc([C@H]2C([N+](=O)[O-])[C@@]3(C(=O)Nc4ccccc43)[N@H+]3CCC[C@@H]23)cc1	ZINC000408563498	570202257	/nfs/dbraw/zinc/20/22/57/570202257.db2.gz	AQAVSDFHIFWDJS-NLFSJDMNSA-N	1	2	480.524	4.192	40	30		JIEBLO
N#Cc1ccccc1COc1ccc([C@H]2C([N+](=O)[O-])[C@@]3(C(=O)Nc4ccccc43)[N@@H+]3CCC[C@@H]23)cc1	ZINC000408563498	570202258	/nfs/dbraw/zinc/20/22/58/570202258.db2.gz	AQAVSDFHIFWDJS-NLFSJDMNSA-N	1	2	480.524	4.192	40	30		JIEBLO
N#Cc1ccccc1COc1ccc([C@H]2[C@@H]([N+](=O)[O-])[C@@]3(C(=O)Nc4ccccc43)[N@H+]3CCC[C@@H]23)cc1	ZINC000408563498	570202260	/nfs/dbraw/zinc/20/22/60/570202260.db2.gz	AQAVSDFHIFWDJS-NLFSJDMNSA-N	1	2	480.524	4.192	40	30		JIEBLO
N#Cc1ccccc1COc1ccc([C@H]2[C@@H]([N+](=O)[O-])[C@@]3(C(=O)Nc4ccccc43)[N@@H+]3CCC[C@@H]23)cc1	ZINC000408563498	570202262	/nfs/dbraw/zinc/20/22/62/570202262.db2.gz	AQAVSDFHIFWDJS-NLFSJDMNSA-N	1	2	480.524	4.192	40	30		JIEBLO
CCCNC(=O)c1ccc(/N=C2/c3ccccc3N(C[N@@H+]3CCc4ccccc4C3)C2=O)cc1	ZINC000059256632	195396542	/nfs/dbraw/zinc/39/65/42/195396542.db2.gz	FBZQTCFWVRKPKB-BXVZCJGGSA-N	1	2	452.558	4.310	40	30		JIEBLO
CCCNC(=O)c1ccc(/N=C2/c3ccccc3N(C[N@H+]3CCc4ccccc4C3)C2=O)cc1	ZINC000059256632	195396545	/nfs/dbraw/zinc/39/65/45/195396545.db2.gz	FBZQTCFWVRKPKB-BXVZCJGGSA-N	1	2	452.558	4.310	40	30		JIEBLO
COc1ccc(C(=O)N2CC[NH+](CCOc3ccc(/C=C/C(=O)c4ccccc4)cc3)CC2)cc1	ZINC000013406675	555396655	/nfs/dbraw/zinc/39/66/55/555396655.db2.gz	RXWHMDVHONTTHX-CXUHLZMHSA-N	1	2	470.569	4.428	40	30		JIEBLO
COc1cc(C=[NH+]Nc2ccc([N+](=O)[O-])cc2)cc(C=NNc2ccc([N+](=O)[O-])cc2)c1O	ZINC000035191181	569677999	/nfs/dbraw/zinc/67/79/99/569677999.db2.gz	MZGISJDXQUDDMI-SEKXJNOLSA-N	1	2	450.411	4.109	40	30		JIEBLO
CC[NH+](CC)c1ccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101301327	569790346	/nfs/dbraw/zinc/79/03/46/569790346.db2.gz	ZQEAYRAGORUADO-QPBJCBRQSA-N	1	2	463.669	4.105	40	30		JIEBLO
CC[NH+](CC)c1ccc(N2C(=NC(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101301355	569790368	/nfs/dbraw/zinc/79/03/68/569790368.db2.gz	PYONLGQLJJKDSY-VFVLKVLPSA-N	1	2	492.066	4.030	40	30		JIEBLO
COc1ccc(NS(=O)(=O)c2cccc(C(=O)/N=C3/[NH+]=C4C=CC=CN4Cc4ccccc43)c2)cc1	ZINC000102944630	569829730	/nfs/dbraw/zinc/82/97/30/569829730.db2.gz	DGDYAUJIIHHLKJ-PBBVDAKRSA-N	1	2	498.564	4.381	40	30		JIEBLO
CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@]21C(=O)Nc2ccc(Br)cc21	ZINC000261362333	570167563	/nfs/dbraw/zinc/16/75/63/570167563.db2.gz	HVWXJIBXKSBBGM-JOCHJYFZSA-O	1	2	499.414	4.260	40	30		JIEBLO
O=C1Nc2ccc(Cl)cc2[C@@]12Nc1ccccc1-c1c(=O)[nH]c(SCc3ccccc3F)n[n+]12	ZINC000261363378	570167837	/nfs/dbraw/zinc/16/78/37/570167837.db2.gz	RFIFYLNFJIKXPC-DEOSSOPVSA-O	1	2	492.943	4.300	40	30		JIEBLO
C=CCN(C)C(=O)CCc1c(C)nc2cc([C@H]3CCC[N@H+](Cc4cccc(C)c4)C3)[nH]n2c1=O	ZINC000257282579	570133453	/nfs/dbraw/zinc/13/34/53/570133453.db2.gz	OUJCEKBOAIYPJK-QFIPXVFZSA-N	1	2	461.610	4.008	40	30		JIEBLO
C=CCN(C)C(=O)CCc1c(C)nc2cc([C@H]3CCC[N@@H+](Cc4cccc(C)c4)C3)[nH]n2c1=O	ZINC000257282579	570133454	/nfs/dbraw/zinc/13/34/54/570133454.db2.gz	OUJCEKBOAIYPJK-QFIPXVFZSA-N	1	2	461.610	4.008	40	30		JIEBLO
C=CCOc1cccc([C@@H]2N(C(=O)CC)c3ccccc3-c3c(=O)[nH]c(SCC=C)n[n+]32)c1	ZINC000261364130	570168391	/nfs/dbraw/zinc/16/83/91/570168391.db2.gz	JLISGDPLLREMAI-XMMPIXPASA-O	1	2	461.567	4.283	40	30		JIEBLO
O=C1c2cccc3cccc(c32)C(=O)N1CC[NH+]1CCN(CC#Cc2ccc(C(F)(F)F)cc2)CC1	ZINC000252497398	570082178	/nfs/dbraw/zinc/08/21/78/570082178.db2.gz	QGHGBSVJLSACAR-UHFFFAOYSA-N	1	2	491.513	4.124	40	30		JIEBLO
O=C1c2cccc3cccc(c32)C(=O)N1CCN1CC[NH+](CC#Cc2ccc(C(F)(F)F)cc2)CC1	ZINC000252497398	570082180	/nfs/dbraw/zinc/08/21/80/570082180.db2.gz	QGHGBSVJLSACAR-UHFFFAOYSA-N	1	2	491.513	4.124	40	30		JIEBLO
C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CC)[C@H]2c1cccc(OCC)c1OC	ZINC000261365127	570168885	/nfs/dbraw/zinc/16/88/85/570168885.db2.gz	QEJIEPLCBXFFMW-XMMPIXPASA-O	1	2	479.582	4.126	40	30		JIEBLO
CCOc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)c2ccccc2NC3=O)ccc1OCc1ccccc1C#N	ZINC000408563837	570202336	/nfs/dbraw/zinc/20/23/36/570202336.db2.gz	BBHYHVVRHRJGFH-SIAMXGDJSA-N	1	2	498.539	4.104	40	30		JIEBLO
CCOc1cc([C@H]2[C@@H]([N+](=O)[O-])[C@]3([NH2+][C@H]2C)c2ccccc2NC3=O)ccc1OCc1ccccc1C#N	ZINC000408563837	570202337	/nfs/dbraw/zinc/20/23/37/570202337.db2.gz	BBHYHVVRHRJGFH-SIAMXGDJSA-N	1	2	498.539	4.104	40	30		JIEBLO
C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@H](O)CC[C@]34/C=[NH+]/C3CCCCC3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	ZINC000035493937	525353757	/nfs/dbraw/zinc/35/37/57/525353757.db2.gz	YLGZIVFTZIXXIM-XPCWVFPASA-N	1	2	485.665	4.103	40	30		JIEBLO
CC[NH+](CC)c1ccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101301317	569790370	/nfs/dbraw/zinc/79/03/70/569790370.db2.gz	ZQEAYRAGORUADO-WNJSPFFUSA-N	1	2	463.669	4.105	40	30		JIEBLO
CC[NH+](CC)c1ccc(N2C(=NC(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101301352	569790372	/nfs/dbraw/zinc/79/03/72/569790372.db2.gz	XXZVRVGYTIDCRB-UIJGKTELSA-N	1	2	492.066	4.030	40	30		JIEBLO
CCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@]21C(=O)Nc2ccc(F)cc21	ZINC000261362937	570167710	/nfs/dbraw/zinc/16/77/10/570167710.db2.gz	NRHSZEZIOFSATB-QHCPKHFHSA-O	1	2	452.535	4.027	40	30		JIEBLO
C=CCOc1cccc([C@H]2N(C(=O)CC)c3ccccc3-c3c(=O)[nH]c(SCC=C)n[n+]32)c1	ZINC000261364129	570168418	/nfs/dbraw/zinc/16/84/18/570168418.db2.gz	JLISGDPLLREMAI-DEOSSOPVSA-O	1	2	461.567	4.283	40	30		JIEBLO
O=C1c2ccccc2C(=O)C1=Cc1ccc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c([N+](=O)[O-])c1	ZINC000059490089	569606059	/nfs/dbraw/zinc/60/60/59/569606059.db2.gz	CANMJIKHONRPKS-UHFFFAOYSA-N	1	2	497.507	4.108	40	30		JIEBLO
O/N=C(\c1c[nH]c2ccccc12)[C@@H](O)[C@H](c1ccc(Cl)cc1)[NH+]1CCN(c2ccccn2)CC1	ZINC000068561980	569691112	/nfs/dbraw/zinc/69/11/12/569691112.db2.gz	KQDPOEKIIQHQTO-DDFQGNLESA-N	1	2	475.980	4.319	40	30		JIEBLO
C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@H]2c1cc(Br)c(O)c(OCC)c1	ZINC000261366380	570169518	/nfs/dbraw/zinc/16/95/18/570169518.db2.gz	ZIELFBIUNMLCMY-IBGZPJMESA-O	1	2	488.387	4.254	40	30		JIEBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccc(OCc2ccccc2C#N)c(Cl)c1	ZINC000408571101	570204709	/nfs/dbraw/zinc/20/47/09/570204709.db2.gz	NMWRSOUPKOFLMK-SYHLFCKVSA-N	1	2	488.931	4.359	40	30		JIEBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@H]1c1ccc(OCc2ccccc2C#N)c(Cl)c1	ZINC000408571101	570204710	/nfs/dbraw/zinc/20/47/10/570204710.db2.gz	NMWRSOUPKOFLMK-SYHLFCKVSA-N	1	2	488.931	4.359	40	30		JIEBLO
COc1ccccc1NS(=O)(=O)c1cccc(C(=O)/N=C2\[NH+]=C3C=CC=CN3Cc3ccccc32)c1	ZINC000006250857	524645376	/nfs/dbraw/zinc/64/53/76/524645376.db2.gz	LALDWCLHNZRZNR-WCTVFOPTSA-N	1	2	498.564	4.381	40	30		JIEBLO
C[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1cc([N+](=O)[O-])ccc1N[NH+]=Cc1ccc(N(C)C)cc1	ZINC000059523102	569606585	/nfs/dbraw/zinc/60/65/85/569606585.db2.gz	IIWBSBBHURMRPP-IWKUEWGNSA-N	1	2	459.572	4.058	40	30		JIEBLO
Cc1ccc(CSc2n[n+]3c(c(=O)[nH]2)-c2ccccc2N[C@@]32C(=O)Nc3ccc(Cl)cc32)cc1	ZINC000261362077	570167375	/nfs/dbraw/zinc/16/73/75/570167375.db2.gz	CAIJBMAAWABKFG-RUZDIDTESA-O	1	2	488.980	4.470	40	30		JIEBLO
C#Cc1cccc(Oc2ccc(-c3nn([C@H]4CCCN(C(=O)C=C)C4)c4nc[nH+]c(N)c34)cc2)c1	ZINC000265540758	570174008	/nfs/dbraw/zinc/17/40/08/570174008.db2.gz	SFTPIUYKBLYRKF-FQEVSTJZSA-N	1	2	464.529	4.199	40	30		JIEBLO
COc1c(O)cc(C=[NH+]Nc2ccc([N+](=O)[O-])cc2)cc1C=NNc1ccc([N+](=O)[O-])cc1	ZINC000016194639	521881953	/nfs/dbraw/zinc/88/19/53/521881953.db2.gz	UEVUXEVXMSLLPB-FWSOMWAYSA-N	1	2	450.411	4.109	40	30		JIEBLO
O=[N+]([O-])c1ccc(N[NH2+]C2=C(C(O)(C(F)(F)F)C(F)(F)F)[C@H]3CC[C@@H]2C3)c([N+](=O)[O-])c1	ZINC000104141929	569841971	/nfs/dbraw/zinc/84/19/71/569841971.db2.gz	WIWJQQHXKVNLEQ-SOICIMMLSA-N	1	2	456.299	4.173	40	30		JIEBLO
CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1	ZINC000408741490	570032318	/nfs/dbraw/zinc/03/23/18/570032318.db2.gz	MGURWABONDPJOP-XNQWGTPPSA-N	1	2	473.396	4.062	40	30		JIEBLO
O=C1Nc2ccc(F)cc2[C@@]12Nc1ccccc1-c1c(=O)[nH]c(SCc3ccccc3Cl)n[n+]12	ZINC000261363965	570168204	/nfs/dbraw/zinc/16/82/04/570168204.db2.gz	ITHMFVZEJOBAHN-DEOSSOPVSA-O	1	2	492.943	4.300	40	30		JIEBLO
O=[N+]([O-])c1ccc(N[NH2+]C2=C(C(O)(C(F)(F)F)C(F)(F)F)[C@H]3CC[C@@H]2C3)c([N+](=O)[O-])c1	ZINC000005160714	554486954	/nfs/dbraw/zinc/48/69/54/554486954.db2.gz	WIWJQQHXKVNLEQ-ILDLUEQJSA-N	1	2	456.299	4.173	40	30		JIEBLO
C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=[NH+]/C3CCCCC3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	ZINC000118921708	569863618	/nfs/dbraw/zinc/86/36/18/569863618.db2.gz	YLGZIVFTZIXXIM-WYYYOIRDSA-N	1	2	485.665	4.103	40	30		JIEBLO