smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC[N+]1(CC)c2cc(/N=C/c3ccccc3)c(/C=C/c3ccccc3)cc2C[C@@H]1c1ccccc1	ZINC000004265634	194386820	/nfs/dbraw/zinc/38/68/20/194386820.db2.gz	KHSXQEAEQZIREY-DUPRMNHLSA-N	1	0	457.641	8.252	40	30		JKEBRO
COc1c2c(cc3c1[C@@H](C#C[C@@]1(C)CC[C@@H]4[C@@H](O1)c1ccccc1OC4(C)C)[N+](C)(C)CC3)OCO2	ZINC000012660658	195080589	/nfs/dbraw/zinc/08/05/89/195080589.db2.gz	DVCAFCGULOZKGX-FBMBDGARSA-N	1	0	490.620	5.199	40	30		JKEBRO
O=C(/C=C/c1ccco1)Oc1ccc(/C=N/c2ccc(N3CC[NH+](Cc4ccccc4)CC3)cc2)cc1	ZINC000057527883	195350387	/nfs/dbraw/zinc/35/03/87/195350387.db2.gz	BFNMWIZBIBNGNK-PCAYKUBCSA-N	1	0	491.591	5.971	40	30		JKEBRO
C=C1CC[C@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1C[N+](C)(C)Cc1ccccc1	ZINC000009360898	518665014	/nfs/dbraw/zinc/66/50/14/518665014.db2.gz	VGITXYOIOWWGEO-LILSWYJFSA-N	1	0	478.697	6.941	40	30		JKEBRO
CC(C)(C)c1cc(/C=N\N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc(C(C)(C)C)c1O	ZINC000016323003	518989921	/nfs/dbraw/zinc/98/99/21/518989921.db2.gz	PKJACNDEBGTAPJ-SNCSUOKWSA-N	1	0	483.700	6.728	40	30		JKEBRO
CCC[C@@H]1[C@@H](c2ccc(OC)cc2)[NH2+][C@H](c2ccc(OC)cc2)C[C@]1(O)C#Cc1ccccc1	ZINC000009354122	520901584	/nfs/dbraw/zinc/90/15/84/520901584.db2.gz	BKJQDSATKUPWJM-GOGZTAQTSA-N	1	0	455.598	5.679	40	30		JKEBRO
CCC[C@H]1[C@H](c2ccc(OC)cc2)[NH2+][C@H](c2ccc(OC)cc2)C[C@]1(O)C#Cc1ccccc1	ZINC000009354120	521261107	/nfs/dbraw/zinc/26/11/07/521261107.db2.gz	BKJQDSATKUPWJM-GCXHJFECSA-N	1	0	455.598	5.679	40	30		JKEBRO
COc1c2c(cc3c1[C@@H](C#C[C@@]1(C)CC[C@H]4[C@H](O1)c1ccccc1OC4(C)C)[N+](C)(C)CC3)OCO2	ZINC000009045865	521886371	/nfs/dbraw/zinc/88/63/71/521886371.db2.gz	DVCAFCGULOZKGX-DOTSRWBLSA-N	1	0	490.620	5.199	40	30		JKEBRO
COc1ccccc1OCc1n(C)c2ccccc2[n+]1CC(=O)O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C	ZINC000006177513	524685659	/nfs/dbraw/zinc/68/56/59/524685659.db2.gz	JKZGPRRTUCMZQV-ISJBWFOZSA-N	1	0	465.614	5.057	40	30		JKEBRO
CCCCCCC[NH2+]Cc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl	ZINC000102568226	534987906	/nfs/dbraw/zinc/98/79/06/534987906.db2.gz	QOBJBNDHTFIDEC-UHFFFAOYSA-N	1	0	459.255	7.395	40	30		JKEBRO
COC(=O)c1ccc(/C=C2/S/C(=N\c3ccccc3)N(CC[NH+](C(C)C)C(C)C)C2=O)cc1	ZINC000102924493	536605008	/nfs/dbraw/zinc/60/50/08/536605008.db2.gz	HEUGDCRMJSBITL-LQLRGMOSSA-N	1	0	465.619	5.196	40	30		JKEBRO
O=C1c2ccc3ccccc3c2CC[C@H]1[C@@]1([n+]2ccccc2)CCc2c3ccccc3ccc2C1=O	ZINC000001664790	553982068	/nfs/dbraw/zinc/98/20/68/553982068.db2.gz	CSGLEMRRRXIZBJ-NDKRRWIDSA-N	1	0	468.576	6.250	40	30		JKEBRO
O=C1c2ccc3ccccc3c2CC[C@H]1[C@]1([n+]2ccccc2)CCc2c3ccccc3ccc2C1=O	ZINC000001664789	553982120	/nfs/dbraw/zinc/98/21/20/553982120.db2.gz	CSGLEMRRRXIZBJ-LXANVCGNSA-N	1	0	468.576	6.250	40	30		JKEBRO
C=C[C@@H]1C[C@]23C[C@H]([C@H](OC(=O)C45CC6CC(CC(C6)C4)C5)c4ccnc5ccc(OC)cc54)[N@H+]2CC[C@H]13	ZINC000008863614	554760886	/nfs/dbraw/zinc/76/08/86/554760886.db2.gz	PDOFQGBTKHOAJN-GPEGXQJRSA-N	1	0	498.667	6.083	40	30		JKEBRO
CCCCCCCCCCOC(=O)C[n+]1c2ccccc2n(C)c1COc1cccc(C)c1	ZINC000038144607	563131629	/nfs/dbraw/zinc/13/16/29/563131629.db2.gz	OLBHSOXHEMBKTO-UHFFFAOYSA-N	1	0	451.631	6.037	40	30		JKEBRO
Cc1ccc(C(=NC(=Cc2ccccc2)S(=O)(=O)c2ccccc2)NC(=[NH2+])c2ccccc2)cc1	ZINC000057291944	569595785	/nfs/dbraw/zinc/59/57/85/569595785.db2.gz	DLCUVVIJBNXJFJ-SZXQPVLSSA-N	1	0	479.605	5.620	40	30		JKEBRO
c1ccc(Nc2ccc3c(c2)=[N+]2C(c4ccccc4)=C[C@@H](c4ccccc4)[C@H]4CCCC[C@]42N=3)cc1	ZINC000061880693	569609250	/nfs/dbraw/zinc/60/92/50/569609250.db2.gz	ORCOQVONIHTFKF-CEXHNMLKSA-N	1	0	467.616	7.057	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1OC	ZINC000035164431	569676519	/nfs/dbraw/zinc/67/65/19/569676519.db2.gz	AFRIMLADXYGVTJ-AREMUKBSSA-N	1	0	478.633	5.566	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000035164445	569676533	/nfs/dbraw/zinc/67/65/33/569676533.db2.gz	IVGJYDRRQPPRDB-VWLOTQADSA-N	1	0	493.604	5.465	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(Br)cc1	ZINC000035164390	569676534	/nfs/dbraw/zinc/67/65/34/569676534.db2.gz	UNVWGBUOUAIRAW-OAQYLSRUSA-N	1	0	465.432	5.026	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(Cl)cc1Cl	ZINC000035164406	569676555	/nfs/dbraw/zinc/67/65/55/569676555.db2.gz	CWNAINWDSAKUMA-OAQYLSRUSA-N	1	0	455.426	5.570	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(C)cc1	ZINC000035164419	569676571	/nfs/dbraw/zinc/67/65/71/569676571.db2.gz	JDMGHBLBKTXXKT-AREMUKBSSA-N	1	0	462.634	5.866	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccccc1	ZINC000035164756	569676656	/nfs/dbraw/zinc/67/66/56/569676656.db2.gz	SLZMYPPVPHPBAH-VWLOTQADSA-N	1	0	493.604	5.465	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(CC)cc1	ZINC000035164712	569676661	/nfs/dbraw/zinc/67/66/61/569676661.db2.gz	XHWDKYMAHPSDDN-MHZLTWQESA-N	1	0	494.651	6.259	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1cccs1	ZINC000035164799	569676666	/nfs/dbraw/zinc/67/66/66/569676666.db2.gz	HZBRGBYFLVYGHR-QHCPKHFHSA-N	1	0	499.633	5.527	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(C)cc1	ZINC000035164570	569676673	/nfs/dbraw/zinc/67/66/73/569676673.db2.gz	PNENZNONFHKNTA-MHZLTWQESA-N	1	0	492.660	5.874	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1cccs1	ZINC000035164797	569676675	/nfs/dbraw/zinc/67/66/75/569676675.db2.gz	HZBRGBYFLVYGHR-HSZRJFAPSA-N	1	0	499.633	5.527	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(F)cc1	ZINC000035164708	569676687	/nfs/dbraw/zinc/67/66/87/569676687.db2.gz	ZYPOVAQKYVADPS-VWLOTQADSA-N	1	0	484.587	5.835	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1	ZINC000035164530	569676704	/nfs/dbraw/zinc/67/67/04/569676704.db2.gz	UHMAHPAOAFBPDB-VWLOTQADSA-N	1	0	483.052	6.211	40	30		JKEBRO
C=C[C@@H]1C[N+]2(Cc3ccc(C(F)(F)F)cc3)CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccccc21	ZINC000035189269	569677775	/nfs/dbraw/zinc/67/77/75/569677775.db2.gz	SITSZSBBGPBOAT-LELLEWRSSA-N	1	0	453.528	5.898	40	30		JKEBRO
CCCCCCCCCCCC[N+](CCCCCCCCCCCC)=C1SCCS1	ZINC000073241833	569704171	/nfs/dbraw/zinc/70/41/71/569704171.db2.gz	PRCFEKWNXCWNGA-UHFFFAOYSA-N	1	0	456.870	9.677	40	30		JKEBRO
CCCCCCCC[NH+](CCCCCCCC)C[C@@H](O)c1ccc(Br)c(C)c1	ZINC000100312951	569757305	/nfs/dbraw/zinc/75/73/05/569757305.db2.gz	IJDCAJBPPAPJJT-RUZDIDTESA-N	1	0	454.537	7.814	40	30		JKEBRO
CCCCCCC[NH+](CCCCCCC)C[C@H](O)Cc1cc2c(c3ccccc13)CCCC2	ZINC000100690482	569766989	/nfs/dbraw/zinc/76/69/89/569766989.db2.gz	OORJLRQDUGODDN-MUUNZHRXSA-N	1	0	451.739	7.865	40	30		JKEBRO
COc1c2c(cc3c1[C@H](C#C[C@@]1(C)CC[C@H]4[C@H](O1)c1ccccc1OC4(C)C)[N+](C)(C)CC3)OCO2	ZINC000100746690	569768650	/nfs/dbraw/zinc/76/86/50/569768650.db2.gz	DVCAFCGULOZKGX-FLDOWQSXSA-N	1	0	490.620	5.199	40	30		JKEBRO
CCCCCCCC[NH+](CCCCCCCC)C[C@@H](O)c1ccc2c(c1)Sc1ccccc1O2	ZINC000104129948	569841672	/nfs/dbraw/zinc/84/16/72/569841672.db2.gz	WYDYLHJRNGFGRS-AREMUKBSSA-N	1	0	483.762	9.000	40	30		JKEBRO
C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH2+]CC[C@H](Cc1ccccc1)c1ccco1	ZINC000105379767	569852964	/nfs/dbraw/zinc/85/29/64/569852964.db2.gz	GOLCHXGJBJEBAJ-DVLMLGDGSA-N	1	0	463.618	5.113	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1[C@H](c2cccc(OC)c2)C(C(=O)c2ccc(F)cc2)=C(O)[C@@H]1O	ZINC000112010233	569861127	/nfs/dbraw/zinc/86/11/27/569861127.db2.gz	KMHLNAYHHFCQPG-UHSQPCAPSA-N	1	0	498.639	5.497	40	30		JKEBRO
CCCCCCCCCCCCOC(=O)/C(=C/C=C/[NH+](CC)CC)S(=O)(=O)c1ccccc1	ZINC000118808370	569862838	/nfs/dbraw/zinc/86/28/38/569862838.db2.gz	QYOVKBLQFHTMEW-ULFXKZDISA-N	1	0	477.711	6.664	40	30		JKEBRO
CC(=O)C1=CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CC[N@@H+]5CCCC(C)(C)C5)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000118918672	569863447	/nfs/dbraw/zinc/86/34/47/569863447.db2.gz	SKYIWOGZYIRINV-MVTMNHJVSA-N	1	0	483.737	6.578	40	30		JKEBRO
CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H]([n+]5cccc(C#N)c5)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000118928638	569863853	/nfs/dbraw/zinc/86/38/53/569863853.db2.gz	WIRZOMNTRKYXIQ-VGQVKZGTSA-N	1	0	473.769	8.428	40	30		JKEBRO
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H]([n+]5cccc(C#N)c5)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000118928641	569863890	/nfs/dbraw/zinc/86/38/90/569863890.db2.gz	WIRZOMNTRKYXIQ-JCUNOZJESA-N	1	0	473.769	8.428	40	30		JKEBRO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+][C@@H](Cc4ccccc4)[C@H]4CCOC(C)(C)C4)[C@H]3C[C@@H]12	ZINC000217433450	569880006	/nfs/dbraw/zinc/88/00/06/569880006.db2.gz	RMMPWNARLUDWQX-YJABVTPZSA-N	1	0	465.678	5.707	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1[C@H](O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cccc(OC)c1	ZINC000408702579	570022657	/nfs/dbraw/zinc/02/26/57/570022657.db2.gz	KMHLNAYHHFCQPG-GGXMVOPNSA-N	1	0	498.639	5.497	40	30		JKEBRO
C=C[C@@H]1C[N@+]2(Cc3ccccc3Br)CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccc(OC)cc21	ZINC000253589857	570103988	/nfs/dbraw/zinc/10/39/88/570103988.db2.gz	XVQMMBCGLUVWHV-SATVFNQBSA-N	1	0	494.453	5.651	40	30		JKEBRO
CCCCN(CCCC)c1ccc(/C(=N/[C@@H](C)CCC[NH+](CC)CC)c2ccc(N(C)C)cc2)cc1	ZINC000004522443	194391450	/nfs/dbraw/zinc/39/14/50/194391450.db2.gz	QDBUEZCSUNCLAT-PJGGMPLZSA-N	1	0	492.796	7.507	40	30		JKEBRO
CCc1ccc[n+](CC(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(Cl)c(Cl)c2)c1	ZINC000004583733	194392600	/nfs/dbraw/zinc/39/26/00/194392600.db2.gz	SBQAUUCFOIKRAA-QQTULTPQSA-N	1	0	475.312	5.176	40	30		JKEBRO
COC(=O)C1=C(C(=O)OC)SC(=C2c3cc(C)ccc3NC(C)(C)/C2=[NH+]\C2CCCCC2)S1	ZINC000059383095	195398408	/nfs/dbraw/zinc/39/84/08/195398408.db2.gz	SZNFVUQJXACWSH-QLYXXIJNSA-N	1	0	486.659	5.679	40	30		JKEBRO
C=CC[C@@H]1Cc2c(Br)cc(Br)c(Br)c2[C@H](CC=C)[NH2+]1	ZINC000022529157	519109653	/nfs/dbraw/zinc/10/96/53/519109653.db2.gz	NYJWXZCVBOZRFZ-RNCFNFMXSA-N	1	0	450.012	5.682	40	30		JKEBRO
CC1(C)[C@@H]2CC[C@@]1(C)[C@H](OC(=O)C[N+]1(CC(=O)O[C@H]3C[C@@H]4CC[C@@]3(C)C4(C)C)CCCCC1)C2	ZINC000037262695	520642651	/nfs/dbraw/zinc/64/26/51/520642651.db2.gz	CAFLOWWGYFEBFJ-MXHAAMJOSA-N	1	0	474.706	5.503	40	30		JKEBRO
CCC[C@H]1[C@@H](c2ccc(OC)cc2)[NH2+][C@H](c2ccc(OC)cc2)C[C@]1(O)C#Cc1ccccc1	ZINC000009354124	521259227	/nfs/dbraw/zinc/25/92/27/521259227.db2.gz	BKJQDSATKUPWJM-VZNYXHRGSA-N	1	0	455.598	5.679	40	30		JKEBRO
C[NH+](C)C[C@@H](C(=O)c1ccccc1)[C@@H](c1ccccc1)[C@@H](CC(C#N)C#N)C(=O)c1ccccc1	ZINC000009380269	521824089	/nfs/dbraw/zinc/82/40/89/521824089.db2.gz	LJSDVNGNHSUNGO-FCEKVYKBSA-N	1	0	463.581	5.383	40	30		JKEBRO
COc1ccc(/C=N\N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc1OCc1ccccc1	ZINC000012466467	523458567	/nfs/dbraw/zinc/45/85/67/523458567.db2.gz	HDDNIPBJUTTYMC-NVMPUMLXSA-N	1	0	489.619	5.996	40	30		JKEBRO
Cc1cc(C(c2ccc(Nc3ccccc3)cc2)=C2C=CC(=[NH+]c3ccccc3)C=C2)ccc1N	ZINC000004261931	524209877	/nfs/dbraw/zinc/20/98/77/524209877.db2.gz	LBLFVSANTXZPEX-UHFFFAOYSA-N	1	0	453.589	8.021	40	30		JKEBRO
Cc1c(Cl)cccc1NCc1nn(CC(=O)c2ccc(Br)cc2)c2[n+]1CCCCC2	ZINC000027525260	525778011	/nfs/dbraw/zinc/77/80/11/525778011.db2.gz	SQUWLDCVQDOTTA-UHFFFAOYSA-N	1	0	488.837	5.116	40	30		JKEBRO
Cc1ccc(C(C)C)c(OCc2nn(CC(=O)c3ccc(Br)cc3)c3[n+]2CCCCC3)c1	ZINC000002684304	526248742	/nfs/dbraw/zinc/24/87/42/526248742.db2.gz	LWGJWPIJZKVFJV-UHFFFAOYSA-N	1	0	497.457	5.553	40	30		JKEBRO
Cc1c(CCOC(=O)CC23C[C@@H]4C[C@@H](CC(C)(C4)C2)C3)sc[n+]1CC(=O)c1ccccc1	ZINC000013154358	555360059	/nfs/dbraw/zinc/36/00/59/555360059.db2.gz	FHMGAVYHQNYIIQ-FTRDYKAISA-N	1	0	452.640	5.309	40	30		JKEBRO
C=C1CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@@]2(C)[C@H]1CCc1ccoc1C[N+](C)(C)Cc1ccccc1	ZINC000012861742	556119713	/nfs/dbraw/zinc/11/97/13/556119713.db2.gz	VGITXYOIOWWGEO-DIDQOILCSA-N	1	0	478.697	6.941	40	30		JKEBRO
Cc1ccc([C@@H](CC[NH2+]C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@H]23)c2ccco2)cc1	ZINC000012863866	556120059	/nfs/dbraw/zinc/12/00/59/556120059.db2.gz	AVLGIVLUSURHOE-DTXNNWICSA-N	1	0	463.618	5.227	40	30		JKEBRO
C=C[C@H]1C[N+]2(Cc3ccccc3Br)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc21	ZINC000016227767	556130379	/nfs/dbraw/zinc/13/03/79/556130379.db2.gz	XVQMMBCGLUVWHV-SAXSZVQXSA-N	1	0	494.453	5.651	40	30		JKEBRO
C/C(=N\[N+](C)(C)C)[C@H](c1ccccc1)C1(c2ccccc2)C(c2ccccc2)=C1c1ccccc1	ZINC000016952891	556183825	/nfs/dbraw/zinc/18/38/25/556183825.db2.gz	FYJGGEBTIOIPKI-FTHCIULMSA-N	1	0	457.641	7.415	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccco1	ZINC000025181409	556202981	/nfs/dbraw/zinc/20/29/81/556202981.db2.gz	UPIVKOXHWKAGKP-HSZRJFAPSA-N	1	0	473.013	5.804	40	30		JKEBRO
CCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(N3CC[NH2+]CC3)cc2)cc1	ZINC000059663625	569607327	/nfs/dbraw/zinc/60/73/27/569607327.db2.gz	GBEKTENRFXPXFW-UHFFFAOYSA-N	1	0	466.666	6.615	40	30		JKEBRO
C=C1CCC[C@@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(c5cccc(C(F)(F)F)c5)CC4)[C@H]3C[C@H]12	ZINC000063250183	569615149	/nfs/dbraw/zinc/61/51/49/569615149.db2.gz	JPGONSRADJKPOD-GAQRMDFMSA-N	1	0	462.556	5.142	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(Cl)cc1Cl	ZINC000035164408	569676600	/nfs/dbraw/zinc/67/66/00/569676600.db2.gz	CWNAINWDSAKUMA-NRFANRHFSA-N	1	0	455.426	5.570	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccccc1	ZINC000035164501	569676651	/nfs/dbraw/zinc/67/66/51/569676651.db2.gz	YUWHJQOSKRXJCR-AREMUKBSSA-N	1	0	462.634	5.866	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccccc1F	ZINC000035164596	569676669	/nfs/dbraw/zinc/67/66/69/569676669.db2.gz	CCDBNCDPGHEJJV-AREMUKBSSA-N	1	0	496.623	5.705	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(CC)cc1	ZINC000035164710	569676677	/nfs/dbraw/zinc/67/66/77/569676677.db2.gz	XHWDKYMAHPSDDN-HHHXNRCGSA-N	1	0	494.651	6.259	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1cccs1	ZINC000035164683	569676685	/nfs/dbraw/zinc/67/66/85/569676685.db2.gz	RNNJTEJKWHPUSD-QHCPKHFHSA-N	1	0	499.633	5.527	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccc(OC)c1	ZINC000035164479	569676701	/nfs/dbraw/zinc/67/67/01/569676701.db2.gz	NSKUWICFGQYUPE-MHZLTWQESA-N	1	0	492.660	5.874	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1	ZINC000035164628	569676711	/nfs/dbraw/zinc/67/67/11/569676711.db2.gz	CAHYEDJQMRAWMB-VWLOTQADSA-N	1	0	493.604	5.465	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(C)cc1	ZINC000035164568	569676714	/nfs/dbraw/zinc/67/67/14/569676714.db2.gz	PNENZNONFHKNTA-HHHXNRCGSA-N	1	0	492.660	5.874	40	30		JKEBRO
CCCCCCCCCOc1ccc(N[N+](=O)c2ccc(OCCCCCCCCC)cc2)cc1	ZINC000100013301	569751350	/nfs/dbraw/zinc/75/13/50/569751350.db2.gz	KJMHEFPNHRGGGG-MVJHLKBCSA-N	1	0	482.709	9.871	40	30		JKEBRO
O[C@H](C[NH2+]Cc1ccccc1)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000100238837	569756106	/nfs/dbraw/zinc/75/61/06/569756106.db2.gz	JBJAXOPGJZQFJX-JTQLQIEISA-N	1	0	483.268	5.266	40	30		JKEBRO
CCCCCCCC[NH+](CCCCCCCC)C[C@@H](O)c1ccc2cc3c(nc2c1)CCCC3	ZINC000100675540	569766578	/nfs/dbraw/zinc/76/65/78/569766578.db2.gz	LVNGBSBOFWJYRQ-WJOKGBTCSA-N	1	0	466.754	8.170	40	30		JKEBRO
CCCCCCCCCCCCCCCCOc1ccc(C(SC)=[N+]2CCCCC2)cc1OC	ZINC000101015723	569779465	/nfs/dbraw/zinc/77/94/65/569779465.db2.gz	ODNSTDBDQUJDBB-UHFFFAOYSA-N	1	0	490.818	8.861	40	30		JKEBRO
CCCCCCCCCC1CC[NH+](C(c2ccc(NC(C)=O)cc2)c2ccc(NC(C)=O)cc2)CC1	ZINC000104040667	569839996	/nfs/dbraw/zinc/83/99/96/569839996.db2.gz	HEHJNJLVHWNVNM-UHFFFAOYSA-N	1	0	491.720	7.546	40	30		JKEBRO
CCCCCCCCCCCCCCCCCC[n+]1cn(C)cc1C[C@H]1COC(=O)[C@@H]1CC	ZINC000104167974	569842421	/nfs/dbraw/zinc/84/24/21/569842421.db2.gz	ZRCFGAHXKPBART-XTEPFMGCSA-N	1	0	461.755	7.316	40	30		JKEBRO
C/C(=N/[N+](C)(C)C)[C@@H](c1ccccc1)C1(c2ccccc2)C(c2ccccc2)=C1c1ccccc1	ZINC000104275589	569844565	/nfs/dbraw/zinc/84/45/65/569844565.db2.gz	FYJGGEBTIOIPKI-JRRIOPCHSA-N	1	0	457.641	7.415	40	30		JKEBRO
CCCCCCCC[NH+](CCCCCCCC)C[C@H](O)c1cc(OCC)nc2ccccc21	ZINC000104337249	569845165	/nfs/dbraw/zinc/84/51/65/569845165.db2.gz	WZXKUBGRMRVKAJ-NDEPHWFRSA-N	1	0	456.715	7.690	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1[C@@H](O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccs1	ZINC000112010096	569861141	/nfs/dbraw/zinc/86/11/41/569861141.db2.gz	TZTLZNBDIPWFAL-SQHAQQRYSA-N	1	0	486.678	5.419	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1[C@@H](O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccccc1F	ZINC000112009649	569861156	/nfs/dbraw/zinc/86/11/56/569861156.db2.gz	QVLUVRLSWSGFQR-UHSQPCAPSA-N	1	0	482.640	5.797	40	30		JKEBRO
CC(=O)c1cnc2c(c1NC1CCC(C[NH+](C)C)CC1)NC(=C1C=C(Cl)C(=O)C(Cl)=C1)C=C2	ZINC000205186723	569874025	/nfs/dbraw/zinc/87/40/25/569874025.db2.gz	WZJUACDPTWDYSI-UHFFFAOYSA-N	1	0	487.431	5.337	40	30	in-vitro	JKEBRO
COc1ccc(-n2c(/[NH+]=C/N(C)C)c(C#N)sc2=N/C(=N/c2ccccc2)c2ccc(C)cc2)cc1	ZINC000245228961	570055804	/nfs/dbraw/zinc/05/58/04/570055804.db2.gz	JZSLZEKAOIOPPB-AZOZSMSRSA-N	1	0	494.624	5.628	40	30		JKEBRO
CCc1[nH+]c(C)cc(NCC(=O)[C@@H]2CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4CC[C@]23C)c1O	ZINC000252428120	570080324	/nfs/dbraw/zinc/08/03/24/570080324.db2.gz	QMKTXPISAYWCEZ-ZGZPYZGXSA-N	1	0	464.650	5.787	40	30		JKEBRO
C=C1[NH+]=C(SCc2ccccc2C#N)N[C@@H](c2cccc(Br)c2)C1C(=O)OCC	ZINC000408988039	570093155	/nfs/dbraw/zinc/09/31/55/570093155.db2.gz	GRWPKFLBPNENMY-FQEVSTJZSA-N	1	0	470.392	5.092	40	30		JKEBRO
C=C[C@@H]1C[N@+]2(Cc3ccccc3Br)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc21	ZINC000253589852	570103979	/nfs/dbraw/zinc/10/39/79/570103979.db2.gz	XVQMMBCGLUVWHV-KTPQDUIMSA-N	1	0	494.453	5.651	40	30		JKEBRO
CCCCCCCCCc1ccc(N[N+](=O)c2ccc(CCCCCCCCC)cc2)cc1	ZINC000299888321	570177815	/nfs/dbraw/zinc/17/78/15/570177815.db2.gz	FORSNCFNMVURJW-UHFFFAOYSA-N	1	0	450.711	10.199	40	30		JKEBRO
Nc1ccccc1NC(=O)c1ccc(CNC2=[NH+][C@H](c3ccccc3)[C@H](c3ccccc3)C2)cc1	ZINC000408526118	570185833	/nfs/dbraw/zinc/18/58/33/570185833.db2.gz	KIUAVQDWYYWECO-ABYGYWHVSA-N	1	0	460.581	5.938	40	30		JKEBRO
Cc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)c(C)n1-c1cc[nH+]cc1	ZINC000409307921	570198446	/nfs/dbraw/zinc/19/84/46/570198446.db2.gz	VLFZPPGHBYGWIY-UHFFFAOYSA-N	1	0	459.509	5.494	40	30		JKEBRO
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2cc[nH+]cc2)c1C	ZINC000409314103	570199775	/nfs/dbraw/zinc/19/97/75/570199775.db2.gz	FCYBDSLRISOWCH-HNNXBMFYSA-N	1	0	478.394	5.357	40	30		JKEBRO
COc1ccc(NC(=S)C(C(=O)c2ccc([N+](=O)[O-])cc2)[n+]2ccc(C(C)C)cc2)cc1	ZINC000004288225	194387333	/nfs/dbraw/zinc/38/73/33/194387333.db2.gz	LAAJGOAFMAJSCR-UHFFFAOYSA-O	1	0	450.540	5.065	40	30		JKEBRO
COc1c2c(cc3c1[C@@H](C#C[C@]1(C)CC[C@@H]4[C@@H](O1)c1ccccc1OC4(C)C)[N+](C)(C)CC3)OCO2	ZINC000012660661	195080666	/nfs/dbraw/zinc/08/06/66/195080666.db2.gz	DVCAFCGULOZKGX-IIUUKQIWSA-N	1	0	490.620	5.199	40	30		JKEBRO
CCCCCCCC[NH2+]Cc1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(OC)c1	ZINC000102561883	130209320	/nfs/dbraw/zinc/20/93/20/130209320.db2.gz	YLBKEULAFJHTJQ-UHFFFAOYSA-N	1	0	458.857	7.685	40	30		JKEBRO
CCCCCCCC[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)cc2)c(OCC)c1	ZINC000102561976	130210115	/nfs/dbraw/zinc/21/01/15/130210115.db2.gz	ZOMBBHKZVMZBKQ-UHFFFAOYSA-N	1	0	482.890	7.530	40	30		JKEBRO
CCCCCCCC[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)cc2)c(OC)c1	ZINC000102562083	130210202	/nfs/dbraw/zinc/21/02/02/130210202.db2.gz	ZLQGCDIKBWZRBX-UHFFFAOYSA-N	1	0	468.863	7.140	40	30		JKEBRO
CCCCCCC[NH2+]Cc1cc(Br)c(OCc2ccccc2F)c(OCC)c1	ZINC000102568202	130212496	/nfs/dbraw/zinc/21/24/96/130212496.db2.gz	WTULJQVTQXKISC-UHFFFAOYSA-N	1	0	452.408	6.626	40	30		JKEBRO
BrC(/C=N\N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1)=C\c1ccccc1	ZINC000012465116	518206149	/nfs/dbraw/zinc/20/61/49/518206149.db2.gz	ISGBSPLELUKAAH-SZZBNFCASA-N	1	0	458.403	5.796	40	30		JKEBRO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+]CC[C@]4(c5ccc(OC)cc5)CCOC(C)(C)C4)[C@H]3C[C@@H]12	ZINC000038917999	518661267	/nfs/dbraw/zinc/66/12/67/518661267.db2.gz	RFDKIHZDUCQJAN-LYKZKPGYSA-N	1	0	495.704	5.816	40	30		JKEBRO
CC(C)[C@H]1CC[C@H](C)C[C@H]1C(=O)C[n+]1cn(CC(=O)O[C@H]2C[C@H](C)CC[C@@H]2C(C)C)c2ccccc21	ZINC000012523996	519825919	/nfs/dbraw/zinc/82/59/19/519825919.db2.gz	FHYUHJYICOJCMI-HPSXQULESA-N	1	0	495.728	6.210	40	30		JKEBRO
CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)C[n+]1c2ccccc2n(C)c1COc1ccc(Cl)cc1	ZINC000006177509	519826019	/nfs/dbraw/zinc/82/60/19/519826019.db2.gz	LUUGVTDWHHOKCM-UWUFEASWSA-N	1	0	470.033	5.702	40	30		JKEBRO
COc1cc(/C=N\N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)ccc1OCc1ccccc1	ZINC000012467042	522005305	/nfs/dbraw/zinc/00/53/05/522005305.db2.gz	QHHMOASXEAKBQY-NVMPUMLXSA-N	1	0	489.619	5.996	40	30		JKEBRO
Cc1cc(/C=N/N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c(C)n1-c1ccccc1Cl	ZINC000021487148	526092894	/nfs/dbraw/zinc/09/28/94/526092894.db2.gz	WXSPTUBUWPRVMN-WEMUVCOSSA-N	1	0	483.059	6.489	40	30		JKEBRO
CCCCCCCCCCCC[NH2+][C@@H]1CC(=O)N(c2ccc(I)cc2)C1=O	ZINC000102407424	534982940	/nfs/dbraw/zinc/98/29/40/534982940.db2.gz	LDPHZJKWACMHNZ-HXUWFJFHSA-N	1	0	484.422	5.434	40	30		JKEBRO
CCCCCCC[NH2+]Cc1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(OCC)c1	ZINC000102568183	534988331	/nfs/dbraw/zinc/98/83/31/534988331.db2.gz	OWPAHFJTQXNEEN-UHFFFAOYSA-N	1	0	458.857	7.685	40	30		JKEBRO
O=C1c2ccc3ccccc3c2CC[C@@H]1[C@]1([n+]2ccccc2)CCc2c3ccccc3ccc2C1=O	ZINC000001664787	553982204	/nfs/dbraw/zinc/98/22/04/553982204.db2.gz	CSGLEMRRRXIZBJ-BZKUTMRRSA-N	1	0	468.576	6.250	40	30		JKEBRO
N#Cc1cccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3C[N@H+](Cc3ccc(-c4ccccn4)cc3)C2)c1	ZINC000005396856	554489734	/nfs/dbraw/zinc/48/97/34/554489734.db2.gz	DQVPBDUFPKDICT-JYFHCDHNSA-N	1	0	458.565	5.068	40	30	biogenic,in-vitro	JKEBRO
C[NH+](C)C[C@@H](C(=O)c1ccccc1)[C@H](c1ccccc1)[C@@H](CC(C#N)C#N)C(=O)c1ccccc1	ZINC000013598017	555529528	/nfs/dbraw/zinc/52/95/28/555529528.db2.gz	LJSDVNGNHSUNGO-JCYYIGJDSA-N	1	0	463.581	5.383	40	30		JKEBRO
CC1(C)Oc2ccccc2[C@@H]2O[C@](C)(C#CC[NH+](Cc3ccccc3)Cc3ccccc3)CC[C@H]21	ZINC000020111562	555648228	/nfs/dbraw/zinc/64/82/28/555648228.db2.gz	FICLHMZQURYKDA-DQQHMPIDSA-N	1	0	465.637	6.790	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccco1	ZINC000015920400	556068397	/nfs/dbraw/zinc/06/83/97/556068397.db2.gz	AHHUJQUJIPIJJG-HSZRJFAPSA-N	1	0	483.565	5.058	40	30		JKEBRO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@@H+]4CCC[C@@H]4C(O)(c4ccccc4)c4ccccc4)[C@H]3C[C@@H]12	ZINC000012886579	556124601	/nfs/dbraw/zinc/12/46/01/556124601.db2.gz	XLALVLYSXISYON-BZJKQDBHSA-N	1	0	485.668	5.701	40	30		JKEBRO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@@H+]4CCC[C@@H]4C(O)(c4ccccc4)c4ccccc4)[C@H]3C[C@H]12	ZINC000012886586	556124620	/nfs/dbraw/zinc/12/46/20/556124620.db2.gz	XLALVLYSXISYON-VWOHDZPISA-N	1	0	485.668	5.701	40	30		JKEBRO
C=C[C@H]1C[N+]2(Cc3ccccc3Br)CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccc(OC)cc21	ZINC000016227764	556130425	/nfs/dbraw/zinc/13/04/25/556130425.db2.gz	XVQMMBCGLUVWHV-PEQHWALLSA-N	1	0	494.453	5.651	40	30		JKEBRO
CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)C[n+]1c2ccccc2n(C)c1COc1ccc(Cl)cc1	ZINC000017466863	556261188	/nfs/dbraw/zinc/26/11/88/556261188.db2.gz	LUUGVTDWHHOKCM-WPWBMXPQSA-N	1	0	470.033	5.702	40	30		JKEBRO
Cc1cc(C2[N+](=O)[C@]3(CCCCC3N=Nc3cccc(C(F)(F)F)c3)N(O)C2(C)C)ccc1F	ZINC000013098341	556296727	/nfs/dbraw/zinc/29/67/27/556296727.db2.gz	HHILEERVVONKOL-PDSZHRMOSA-N	1	0	478.490	5.674	40	30		JKEBRO
CCn1c2ccccc2c2cc(/C=N\N3CC[NH+](C4c5ccccc5-c5ccccc54)CC3)ccc21	ZINC000030742763	556370859	/nfs/dbraw/zinc/37/08/59/556370859.db2.gz	WRYRYVFRBIBJBV-NVMPUMLXSA-N	1	0	470.620	6.536	40	30		JKEBRO
c1ccc(Nc2ccc3c(c2)=[N+]2C(c4ccccc4)=C[C@H](c4ccccc4)C[C@]2(c2ccccc2)N=3)cc1	ZINC000059811497	569607695	/nfs/dbraw/zinc/60/76/95/569607695.db2.gz	SXLNDPHCVCMBHL-XLGTUKJNSA-N	1	0	489.622	7.414	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1	ZINC000035164437	569676528	/nfs/dbraw/zinc/67/65/28/569676528.db2.gz	KMIWSBFTANPYDY-VWLOTQADSA-N	1	0	483.052	6.211	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1cccc(Br)c1	ZINC000035164417	569676535	/nfs/dbraw/zinc/67/65/35/569676535.db2.gz	GOKZCSHVNHURQW-NRFANRHFSA-N	1	0	465.432	5.026	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(C)cc1	ZINC000035164421	569676553	/nfs/dbraw/zinc/67/65/53/569676553.db2.gz	JDMGHBLBKTXXKT-SANMLTNESA-N	1	0	462.634	5.866	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-]	ZINC000035164454	569676573	/nfs/dbraw/zinc/67/65/73/569676573.db2.gz	QKIJMNYNERGGDC-VWLOTQADSA-N	1	0	493.604	5.465	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1	ZINC000035164435	569676580	/nfs/dbraw/zinc/67/65/80/569676580.db2.gz	KMIWSBFTANPYDY-RUZDIDTESA-N	1	0	483.052	6.211	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc(OC)c1	ZINC000035164427	569676597	/nfs/dbraw/zinc/67/65/97/569676597.db2.gz	ZRGXERGPUQGORC-AREMUKBSSA-N	1	0	478.633	5.566	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(C)cc1	ZINC000035164469	569676649	/nfs/dbraw/zinc/67/66/49/569676649.db2.gz	FCGIIGPJZLKSNB-HHHXNRCGSA-N	1	0	476.661	6.174	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1ccccc1	ZINC000035164754	569676655	/nfs/dbraw/zinc/67/66/55/569676655.db2.gz	SLZMYPPVPHPBAH-RUZDIDTESA-N	1	0	493.604	5.465	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1Cl	ZINC000035164491	569676707	/nfs/dbraw/zinc/67/67/07/569676707.db2.gz	JHIWUMXUJPJMBC-SANMLTNESA-N	1	0	497.079	6.519	40	30		JKEBRO
CCCCCCCOc1ccccc1NC(=O)OC(CN1CCCCC1)C[NH+]1CCCCC1	ZINC000095828102	569728871	/nfs/dbraw/zinc/72/88/71/569728871.db2.gz	SWGCRQXFUXPBBK-UHFFFAOYSA-N	1	0	459.675	5.925	40	30		JKEBRO
CCCCCCC[NH2+]Cc1cc(OCC)c(OCC(=O)Nc2ccc(C)cc2)cc1Br	ZINC000098046118	569749993	/nfs/dbraw/zinc/74/99/93/569749993.db2.gz	DQELNKLADXKPQK-UHFFFAOYSA-N	1	0	491.470	6.234	40	30		JKEBRO
CCCCCCCC[NH+](CCCCCCCC)C[C@H](O)c1ccc2cc3c(nc2c1)CCCC3	ZINC000100675537	569766639	/nfs/dbraw/zinc/76/66/39/569766639.db2.gz	LVNGBSBOFWJYRQ-HKBQPEDESA-N	1	0	466.754	8.170	40	30		JKEBRO
CCCCCCCC[NH+](CCCCCCCC)CCCCCCNc1cc(OC)cc2cccnc21	ZINC000100678755	569766813	/nfs/dbraw/zinc/76/68/13/569766813.db2.gz	ZNYLWHXTCVMCEC-UHFFFAOYSA-N	1	0	497.812	9.239	40	30		JKEBRO
COc1c2c(cc3c1[C@H](C#C[C@@]1(C)CC[C@H]4[C@@H](O1)c1ccccc1OC4(C)C)[N+](C)(C)CC3)OCO2	ZINC000100746692	569768683	/nfs/dbraw/zinc/76/86/83/569768683.db2.gz	DVCAFCGULOZKGX-XWQNRLGRSA-N	1	0	490.620	5.199	40	30		JKEBRO
CCCCCCCCCCCC[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2	ZINC000104058804	569840231	/nfs/dbraw/zinc/84/02/31/569840231.db2.gz	NHTJOEYISGWUKI-HTSKXJMHSA-N	1	0	458.707	6.367	40	30		JKEBRO
CCCCCCCCCC(CCCCCCCCC)[NH2+]C[C@@H](C)OC(=O)c1ccc([N+](=O)[O-])cc1	ZINC000104101921	569840908	/nfs/dbraw/zinc/84/09/08/569840908.db2.gz	CWJJGJRTXVOFQQ-RUZDIDTESA-N	1	0	490.729	8.380	40	30		JKEBRO
CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1cc2ccc(Cl)cc2c2cccnc21	ZINC000104136855	569841757	/nfs/dbraw/zinc/84/17/57/569841757.db2.gz	FNKDXWWVBFNQQT-MUUNZHRXSA-N	1	0	469.113	8.318	40	30		JKEBRO
CCCCCCCCCCCCCCCC(=O)N(c1ccc(N)cc1)[C@H](C)CCC[NH+](CC)CC	ZINC000104152028	569842196	/nfs/dbraw/zinc/84/21/96/569842196.db2.gz	POBNZPSYGGCKCI-MUUNZHRXSA-N	1	0	487.817	8.594	40	30		JKEBRO
CCCCCCCC[NH+](CCCCCCCC)C[C@@H](O)c1cc(OCC)nc2ccccc21	ZINC000104337254	569845156	/nfs/dbraw/zinc/84/51/56/569845156.db2.gz	WZXKUBGRMRVKAJ-MUUNZHRXSA-N	1	0	456.715	7.690	40	30		JKEBRO
C[N+](C)(C)c1ccc(/C=C2\c3ccccc3-c3ccc(/N=C\c4ccc([N+](=O)[O-])cc4)cc32)cc1	ZINC000104335631	569845184	/nfs/dbraw/zinc/84/51/84/569845184.db2.gz	QVJDKNOFDJJJOE-AKIPYVMOSA-N	1	0	460.557	7.111	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1[C@@H](c2ccccc2F)C(C(=O)c2ccc(C)cc2)=C(O)[C@@H]1O	ZINC000112009652	569861134	/nfs/dbraw/zinc/86/11/34/569861134.db2.gz	QVLUVRLSWSGFQR-WNJJXGMVSA-N	1	0	482.640	5.797	40	30		JKEBRO
CC(=O)C1=CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)CC[N@@H+]5CCCC(C)(C)C5)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000118918671	569863467	/nfs/dbraw/zinc/86/34/67/569863467.db2.gz	SKYIWOGZYIRINV-OLAQNHNWSA-N	1	0	483.737	6.578	40	30		JKEBRO
CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H]([n+]5cccc(C#N)c5)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000118928643	569863865	/nfs/dbraw/zinc/86/38/65/569863865.db2.gz	WIRZOMNTRKYXIQ-LINVKRFESA-N	1	0	473.769	8.428	40	30		JKEBRO
CCc1[nH+]c(C)cc(NCC(=O)[C@@H]2CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@@]5(C)[C@@H]4CC[C@@]23C)c1O	ZINC000253504078	570102619	/nfs/dbraw/zinc/10/26/19/570102619.db2.gz	QMKTXPISAYWCEZ-AFAOPMEWSA-N	1	0	464.650	5.787	40	30		JKEBRO
C=C[C@@H]1C[N@+]2(Cc3ccccc3Br)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc21	ZINC000253589869	570103982	/nfs/dbraw/zinc/10/39/82/570103982.db2.gz	XVQMMBCGLUVWHV-SUZPRPKHSA-N	1	0	494.453	5.651	40	30		JKEBRO
C=C[C@@H]1C[N@+]2(Cc3ccc(C(F)(F)F)cc3)CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccccc21	ZINC000253588782	570103995	/nfs/dbraw/zinc/10/39/95/570103995.db2.gz	SITSZSBBGPBOAT-BQPBCFBHSA-N	1	0	453.528	5.898	40	30		JKEBRO
C=C[C@@H]1C[N@+]2(Cc3ccc(C(F)(F)F)cc3)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc21	ZINC000253588783	570104019	/nfs/dbraw/zinc/10/40/19/570104019.db2.gz	SITSZSBBGPBOAT-NEIZAMQPSA-N	1	0	453.528	5.898	40	30		JKEBRO
C(=[NH+]N(c1ccccc1)c1ccccc1)c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1	ZINC000255003993	570106394	/nfs/dbraw/zinc/10/63/94/570106394.db2.gz	IRKBOPBCDTWDDY-UHFFFAOYSA-N	1	0	467.616	8.066	40	30		JKEBRO
CC(=O)Nc1ccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCCC[NH+](C)C)n2)cc1	ZINC000328969089	570179798	/nfs/dbraw/zinc/17/97/98/570179798.db2.gz	DCVWJIHFAPZLRR-UHFFFAOYSA-N	1	0	488.514	5.757	40	30		JKEBRO
Cc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cc3cc(Cl)ccc3o2)c(C)n1-c1cc[nH+]cc1	ZINC000409278834	570190569	/nfs/dbraw/zinc/19/05/69/570190569.db2.gz	FIOHPOHQFMDMFO-UHFFFAOYSA-N	1	0	493.954	6.148	40	30		JKEBRO
Cc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)c(C)n1-c1cc[nH+]cc1	ZINC000409287434	570192885	/nfs/dbraw/zinc/19/28/85/570192885.db2.gz	VGUWBLAVXLDINL-UHFFFAOYSA-N	1	0	478.394	5.141	40	30		JKEBRO
CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)C[NH+](C3CCCCC3)C3CCCCC3)sc2C1	ZINC000408583707	570207327	/nfs/dbraw/zinc/20/73/27/570207327.db2.gz	WVNFIOWSUIMTNN-IBGZPJMESA-N	1	0	455.712	6.677	40	30		JKEBRO
CC[N+]1(CC)c2cc(/N=C/c3ccccc3)c(/C=C/c3ccccc3)cc2C[C@H]1c1ccccc1	ZINC000004265636	194386705	/nfs/dbraw/zinc/38/67/05/194386705.db2.gz	KHSXQEAEQZIREY-AJAMHJFXSA-N	1	0	457.641	8.252	40	30		JKEBRO
C/C(=N/[N+](C)(C)C)[C@H](c1ccccc1)C1(c2ccccc2)C(c2ccccc2)=C1c1ccccc1	ZINC000005809947	194407408	/nfs/dbraw/zinc/40/74/08/194407408.db2.gz	FYJGGEBTIOIPKI-OMUOYPEHSA-N	1	0	457.641	7.415	40	30		JKEBRO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+]CC[C@]4(c5ccc(OC)cc5)CCOC(C)(C)C4)[C@H]3C[C@H]12	ZINC000012659910	195079660	/nfs/dbraw/zinc/07/96/60/195079660.db2.gz	RFDKIHZDUCQJAN-XKNFLXBESA-N	1	0	495.704	5.816	40	30		JKEBRO
CCCCCCCC[NH2+]Cc1cc(Br)c(OCc2ccccc2F)c(OCC)c1	ZINC000102561934	130210056	/nfs/dbraw/zinc/21/00/56/130210056.db2.gz	AHGYEPWQTXECDU-UHFFFAOYSA-N	1	0	466.435	7.016	40	30		JKEBRO
CCCCCCCC[NH2+]Cc1cc(Br)c(OCc2ccccc2F)c(OC)c1	ZINC000102561927	130210088	/nfs/dbraw/zinc/21/00/88/130210088.db2.gz	NJVXZYLZOOJWOA-UHFFFAOYSA-N	1	0	452.408	6.626	40	30		JKEBRO
CCCCCCC[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)cc2)c(OC)c1	ZINC000102568337	130212511	/nfs/dbraw/zinc/21/25/11/130212511.db2.gz	SDBKGTHRGKPSCJ-UHFFFAOYSA-N	1	0	454.836	6.750	40	30		JKEBRO
C(=N\N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1)\c1ccc(OCc2ccccc2)cc1	ZINC000012467850	518380798	/nfs/dbraw/zinc/38/07/98/518380798.db2.gz	BWRXETOEVLDGAG-JDCMOKTRSA-N	1	0	459.593	5.987	40	30		JKEBRO
C=C1CC[C@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1C[N+]1(C)CCCC[C@H]1C	ZINC000009033923	518664971	/nfs/dbraw/zinc/66/49/71/518664971.db2.gz	LSPUOZQEYNSVSJ-FLOUPQGYSA-N	1	0	456.691	6.683	40	30		JKEBRO
CC(C)[C@H]1CC[C@H](C)C[C@H]1C(=O)C[n+]1cn(CC(=O)O[C@H]2C[C@@H](C)CC[C@H]2C(C)C)c2ccccc21	ZINC000012523995	519825869	/nfs/dbraw/zinc/82/58/69/519825869.db2.gz	FHYUHJYICOJCMI-YZJUCVRQSA-N	1	0	495.728	6.210	40	30		JKEBRO
CC[N+](CC)(CC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C)CC(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C	ZINC000002151277	523634043	/nfs/dbraw/zinc/63/40/43/523634043.db2.gz	MFUCFIXJPGPRBR-MWYXJARISA-N	1	0	462.695	5.359	40	30		JKEBRO
Cc1ccc(C(C)C)c(OCc2nc3ccccc3c(=O)n2N=C2CC(C)(C)[NH2+]C(C)(C)C2)c1	ZINC000016291142	526249054	/nfs/dbraw/zinc/24/90/54/526249054.db2.gz	VUJDUUVREHRFBQ-UHFFFAOYSA-N	1	0	460.622	5.552	40	30		JKEBRO
Oc1c(Br)cc(Cc2ccccc2Cl)cc1/C=N/c1ccc(N2CC[NH2+]CC2)cc1	ZINC000016450139	526324183	/nfs/dbraw/zinc/32/41/83/526324183.db2.gz	KBGCRSLOFNLFBW-LQKURTRISA-N	1	0	484.825	5.559	40	30		JKEBRO
CCCCCCCCCCCC[NH2+][C@H]1CC(=O)N(c2ccc(I)cc2)C1=O	ZINC000102407427	534983338	/nfs/dbraw/zinc/98/33/38/534983338.db2.gz	LDPHZJKWACMHNZ-FQEVSTJZSA-N	1	0	484.422	5.434	40	30		JKEBRO
C=CC[N+](CC)(CC)Cc1cc(NC(C)=O)ccc1OC(=O)c1ccc(Br)cc1	ZINC000000859282	553801349	/nfs/dbraw/zinc/80/13/49/553801349.db2.gz	NVGJRHPOCHNSIX-UHFFFAOYSA-O	1	0	460.392	5.169	40	30		JKEBRO
C[C@]12C[C@H](CC(C)(C)C1)[N@H+](CC#CC[C@](O)(c1ccccc1)c1ccccc1Br)C2	ZINC000002440863	554209714	/nfs/dbraw/zinc/20/97/14/554209714.db2.gz	PBIQFUZKYRBPQF-CAVYSCNFSA-N	1	0	466.463	5.979	40	30		JKEBRO
CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)C[n+]1c2ccccc2n(C)c1COc1ccc(Cl)cc1	ZINC000006177291	554515056	/nfs/dbraw/zinc/51/50/56/554515056.db2.gz	LUUGVTDWHHOKCM-OPJGWUQDSA-N	1	0	470.033	5.702	40	30		JKEBRO
C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH2+]CC[C@@H](Cc1ccccc1)c1ccco1	ZINC000008790195	554683265	/nfs/dbraw/zinc/68/32/65/554683265.db2.gz	GOLCHXGJBJEBAJ-AOGYIZHPSA-N	1	0	463.618	5.113	40	30		JKEBRO
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]CC[C@@H](Cc4ccccc4)c4ccco4)[C@H]3[C@H]3O[C@@]312	ZINC000008790544	554683794	/nfs/dbraw/zinc/68/37/94/554683794.db2.gz	LOSMUTSGWVORLE-CBQQHWMRSA-N	1	0	463.618	5.111	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1ccco1	ZINC000015920402	556068485	/nfs/dbraw/zinc/06/84/85/556068485.db2.gz	BPYOUYIALLNBQQ-HSZRJFAPSA-N	1	0	483.565	5.058	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(O)cc1	ZINC000025181283	556202931	/nfs/dbraw/zinc/20/29/31/556202931.db2.gz	SKYAHLMAJPHBJH-AREMUKBSSA-N	1	0	478.633	5.571	40	30		JKEBRO
C[N+](C)(C)c1ccc(/C=C2/c3ccccc3-c3ccc(/N=C/c4ccc([N+](=O)[O-])cc4)cc32)cc1	ZINC000017285184	556250520	/nfs/dbraw/zinc/25/05/20/556250520.db2.gz	QVJDKNOFDJJJOE-URXBXGONSA-N	1	0	460.557	7.111	40	30		JKEBRO
Cc1ccc(N(c2ccc(C)cc2)c2ccc(/C=[NH+]\N(c3ccccc3)c3ccccc3)cc2)cc1	ZINC000026895218	556265502	/nfs/dbraw/zinc/26/55/02/556265502.db2.gz	WCVWLLLVYFDRTB-NQUVTRGKSA-N	1	0	467.616	8.945	40	30		JKEBRO
C(=N\N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1)\c1c2ccccc2cc2ccccc21	ZINC000019807917	556379404	/nfs/dbraw/zinc/37/94/04/556379404.db2.gz	DHQHXUJIQCFBIF-NVMPUMLXSA-N	1	0	453.589	6.715	40	30		JKEBRO
CCCCCCCCCCOC(=O)C[n+]1c2ccccc2n(C)c1COc1ccccc1C	ZINC000038144618	563131644	/nfs/dbraw/zinc/13/16/44/563131644.db2.gz	SNXRLNOWMDKBQR-UHFFFAOYSA-N	1	0	451.631	6.037	40	30		JKEBRO
C=C[C@@H]1C[N@@H+]2CC[C@@H]1C[C@@H]2[C@@H](NC(=S)NC12CC3CC(CC(C3)C1)C2)c1ccnc2ccccc21	ZINC000065336745	569675309	/nfs/dbraw/zinc/67/53/09/569675309.db2.gz	CEEKKKKVGBEIOA-UPJGTUFESA-N	1	0	486.729	5.605	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1Cl	ZINC000035164441	569676544	/nfs/dbraw/zinc/67/65/44/569676544.db2.gz	WZLBYRMEAKGCMH-VWLOTQADSA-N	1	0	483.052	6.211	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1cccc(Br)c1	ZINC000035164415	569676551	/nfs/dbraw/zinc/67/65/51/569676551.db2.gz	GOKZCSHVNHURQW-OAQYLSRUSA-N	1	0	465.432	5.026	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-]	ZINC000035164452	569676594	/nfs/dbraw/zinc/67/65/94/569676594.db2.gz	QKIJMNYNERGGDC-RUZDIDTESA-N	1	0	493.604	5.465	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1	ZINC000035164626	569676645	/nfs/dbraw/zinc/67/66/45/569676645.db2.gz	CAHYEDJQMRAWMB-RUZDIDTESA-N	1	0	493.604	5.465	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1	ZINC000035164503	569676652	/nfs/dbraw/zinc/67/66/52/569676652.db2.gz	YUWHJQOSKRXJCR-SANMLTNESA-N	1	0	462.634	5.866	40	30		JKEBRO
COc1ccc2c(c1)NC1(CC[NH+](CCC(C#N)(c3ccccc3)c3ccccc3)CC1)c1cccn1-2	ZINC000072336304	569703413	/nfs/dbraw/zinc/70/34/13/569703413.db2.gz	VSQPFQJPIZKSNX-UHFFFAOYSA-N	1	0	488.635	6.102	40	30		JKEBRO
CCCCCCCCCCCCCCCCCC[n+]1ccc(/C=C\C=C\c2ccccc2)cc1	ZINC000100010133	569751381	/nfs/dbraw/zinc/75/13/81/569751381.db2.gz	IFMDLEXQMACTLP-IGTPHTRBSA-N	1	0	460.770	9.962	40	30		JKEBRO
CCCCCCCCCCCCCCCCCC[n+]1ccc(/C=C\C=C/c2ccccc2)cc1	ZINC000100010125	569751401	/nfs/dbraw/zinc/75/14/01/569751401.db2.gz	IFMDLEXQMACTLP-GLGFVMGMSA-N	1	0	460.770	9.962	40	30		JKEBRO
CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1ccc2ccc3ccc(Cl)cc3c2c1	ZINC000100353319	569757794	/nfs/dbraw/zinc/75/77/94/569757794.db2.gz	ZJIJFFKMIRWGQS-SSEXGKCCSA-N	1	0	468.125	8.923	40	30		JKEBRO
CCCCCCCCC[NH+](CCCCCCCCC)C[C@@H](O)c1cc2c(c3ccccc31)CCCC2	ZINC000100690493	569766898	/nfs/dbraw/zinc/76/68/98/569766898.db2.gz	NSMAVMFLKINCBL-UUWRZZSWSA-N	1	0	493.820	9.555	40	30		JKEBRO
CCCCCCC[NH+](CCCCCCC)C[C@@H](O)Cc1cc2c(c3ccccc13)CCCC2	ZINC000100690483	569766983	/nfs/dbraw/zinc/76/69/83/569766983.db2.gz	OORJLRQDUGODDN-NDEPHWFRSA-N	1	0	451.739	7.865	40	30		JKEBRO
CCCCCCCCOCCOCC[NH+](CCO)CCOCCOCCCCCCCC	ZINC000100923496	569776011	/nfs/dbraw/zinc/77/60/11/569776011.db2.gz	IGUDWJSENWKUNF-UHFFFAOYSA-N	1	0	461.728	5.068	40	30		JKEBRO
Cc1ccc([N-][NH+]=C2C=CC(=O)C(C=Nc3ccc(O)c(-c4nc5ccccc5o4)c3)=C2)cc1C	ZINC000100935921	569776544	/nfs/dbraw/zinc/77/65/44/569776544.db2.gz	FLVFFZKLYUWZFA-ZVVZIDQWSA-N	1	0	462.509	7.689	40	30		JKEBRO
CCCCCCCCCCCCNC(=O)c1cc[n+](Cc2ccc(Cl)c(Cl)c2)cc1	ZINC000104131070	569841664	/nfs/dbraw/zinc/84/16/64/569841664.db2.gz	JOHKNKCEHHNGDW-UHFFFAOYSA-O	1	0	450.474	6.980	40	30		JKEBRO
CCCCCCCC[NH+](CCCCCCCC)C[C@H](O)c1ccc2c(c1)Sc1ccccc1O2	ZINC000104129942	569841719	/nfs/dbraw/zinc/84/17/19/569841719.db2.gz	WYDYLHJRNGFGRS-SANMLTNESA-N	1	0	483.762	9.000	40	30		JKEBRO
Clc1ccc([S+](c2ccc(Cl)cc2)C(Cl)(Cl)C(Cl)(Cl)Cl)cc1	ZINC000104358941	569845263	/nfs/dbraw/zinc/84/52/63/569845263.db2.gz	DSJHJNBRXMLAEX-UHFFFAOYSA-N	1	0	456.456	7.531	40	30		JKEBRO
CCc1[nH+]c(C)cc(NCC(=O)[C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)c1O	ZINC000118915988	569863138	/nfs/dbraw/zinc/86/31/38/569863138.db2.gz	QMKTXPISAYWCEZ-XAPYVLTDSA-N	1	0	464.650	5.787	40	30		JKEBRO
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H]([n+]5cccc(C#N)c5)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000118928636	569863872	/nfs/dbraw/zinc/86/38/72/569863872.db2.gz	WIRZOMNTRKYXIQ-IVFUUCCDSA-N	1	0	473.769	8.428	40	30		JKEBRO
CN1CCN(c2ccc(/C=N\c3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)cc2[N+](=O)[O-])CC1	ZINC000138749425	569866318	/nfs/dbraw/zinc/86/63/18/569866318.db2.gz	GMFHDZYMMIRXDX-GEGDGZKASA-N	1	0	465.623	5.181	40	30		JKEBRO
Cc1cc(N(Cc2ccccc2)Cc2ccccc2)ccc1C=[NH+]N(c1ccccc1)c1ccccc1	ZINC000255004299	570106408	/nfs/dbraw/zinc/10/64/08/570106408.db2.gz	YHSHLDSZGSBCPB-UHFFFAOYSA-N	1	0	481.643	8.374	40	30		JKEBRO
CCCCCCCCCOc1ccc(N[N+](=O)c2ccc(OCCCCCCCCC)cc2)cc1	ZINC000256134441	570107141	/nfs/dbraw/zinc/10/71/41/570107141.db2.gz	KJMHEFPNHRGGGG-UHFFFAOYSA-N	1	0	482.709	9.871	40	30		JKEBRO
Brc1ccc(COc2ccc(/C=[NH+]\C3CCCCC3)cc2)c(Br)c1	ZINC000409187691	570160931	/nfs/dbraw/zinc/16/09/31/570160931.db2.gz	TWUOGEGZKDNJCX-QRVIBDJDSA-N	1	0	451.202	6.542	40	30		JKEBRO
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2cc[nH+]cc2)c1C	ZINC000409314105	570199785	/nfs/dbraw/zinc/19/97/85/570199785.db2.gz	FCYBDSLRISOWCH-OAHLLOKOSA-N	1	0	478.394	5.357	40	30		JKEBRO
N#Cc1c(NC(=O)C[NH+](C2CCCCC2)C2CCCCC2)oc(-c2ccccc2)c1-c1ccccc1	ZINC000408582677	570207087	/nfs/dbraw/zinc/20/70/87/570207087.db2.gz	OUVZCLFQCAVMDS-UHFFFAOYSA-N	1	0	481.640	7.391	40	30		JKEBRO
CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)C[NH+](C3CCCCC3)C3CCCCC3)sc2C1	ZINC000408583708	570207346	/nfs/dbraw/zinc/20/73/46/570207346.db2.gz	WVNFIOWSUIMTNN-LJQANCHMSA-N	1	0	455.712	6.677	40	30		JKEBRO
CCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1	ZINC000095858744	717140186	/nfs/dbraw/zinc/14/01/86/717140186.db2.gz	CKMUTMQQRABTGA-UHFFFAOYSA-O	1	0	469.646	5.931	40	30		JKEBRO
COc1cccc(NC(=S)C(C(=O)c2ccc([N+](=O)[O-])cc2)[n+]2ccc(C(C)C)cc2)c1	ZINC000004288222	194387335	/nfs/dbraw/zinc/38/73/35/194387335.db2.gz	DPOCRNRLLPPTHH-UHFFFAOYSA-O	1	0	450.540	5.065	40	30		JKEBRO
COc1c2c(cc3c1[C@H](C#C[C@@]1(C)CC[C@@H]4[C@@H](O1)c1ccccc1OC4(C)C)[N+](C)(C)CC3)OCO2	ZINC000012660656	195080669	/nfs/dbraw/zinc/08/06/69/195080669.db2.gz	DVCAFCGULOZKGX-LJYAJTOFSA-N	1	0	490.620	5.199	40	30		JKEBRO
CCCCCCCCCOC(=O)C[N+](C)(C)Cc1cn(-c2ccccc2)nc1-c1ccc(OC)cc1	ZINC000102429969	130129900	/nfs/dbraw/zinc/12/99/00/130129900.db2.gz	GXUUKHVMVNQMDC-UHFFFAOYSA-N	1	0	492.684	6.418	40	30		JKEBRO
CCCCCCCC[NH2+]Cc1cc(Br)c(OCc2ccccc2Cl)c(OC)c1	ZINC000102562079	130210053	/nfs/dbraw/zinc/21/00/53/130210053.db2.gz	BNXYJNTWWQTIJX-UHFFFAOYSA-N	1	0	468.863	7.140	40	30		JKEBRO
CCCCCCCC[NH2+]Cc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl	ZINC000102561958	130210147	/nfs/dbraw/zinc/21/01/47/130210147.db2.gz	DXSGGULWDDZULP-UHFFFAOYSA-N	1	0	473.282	7.785	40	30		JKEBRO
CCCCCCCC[NH2+]Cc1cc(Br)c(OCc2ccc(F)cc2)c(OC)c1	ZINC000102561931	130210153	/nfs/dbraw/zinc/21/01/53/130210153.db2.gz	XSKWJWBLMRCLBT-UHFFFAOYSA-N	1	0	452.408	6.626	40	30		JKEBRO
CCCCCCC[NH2+]Cc1cc(Br)c(OCc2ccccc2Cl)c(OCC)c1	ZINC000102568232	130212451	/nfs/dbraw/zinc/21/24/51/130212451.db2.gz	ONLHVBDVRCISML-UHFFFAOYSA-N	1	0	468.863	7.140	40	30		JKEBRO
CCCCCCC[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OC)c1	ZINC000102568331	130212475	/nfs/dbraw/zinc/21/24/75/130212475.db2.gz	JKGBGXPZUSKKKL-UHFFFAOYSA-N	1	0	489.281	7.404	40	30		JKEBRO
CC(C)[NH+](CCN1C(=O)/C(=C\c2ccc(OC(F)F)cc2)S/C1=N\c1ccccc1)C(C)C	ZINC000102925394	130395436	/nfs/dbraw/zinc/39/54/36/130395436.db2.gz	NRDSURRMBMIWQV-JCYYTGCGSA-N	1	0	473.589	6.011	40	30		JKEBRO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+][C@@H](Cc4ccccc4)[C@@H]4CCOC(C)(C)C4)[C@H]3C[C@H]12	ZINC000009034035	518662546	/nfs/dbraw/zinc/66/25/46/518662546.db2.gz	RMMPWNARLUDWQX-YMZFZVFUSA-N	1	0	465.678	5.707	40	30		JKEBRO
C=CC[C@H]1[NH2+][C@@H](CC=C)Cc2c(Br)cc(Br)c(Br)c21	ZINC000022529170	519121295	/nfs/dbraw/zinc/12/12/95/519121295.db2.gz	NYJWXZCVBOZRFZ-TVQRCGJNSA-N	1	0	450.012	5.682	40	30		JKEBRO
CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)C[n+]1c2ccccc2n(C)c1COc1ccc(Cl)cc1	ZINC000006177512	519803423	/nfs/dbraw/zinc/80/34/23/519803423.db2.gz	LUUGVTDWHHOKCM-KIVTUJJHSA-N	1	0	470.033	5.702	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccco1	ZINC000025181399	520493702	/nfs/dbraw/zinc/49/37/02/520493702.db2.gz	UPIVKOXHWKAGKP-QHCPKHFHSA-N	1	0	473.013	5.804	40	30		JKEBRO
CC[NH+](CC)CCOC(=O)c1ccc(N2Cc3ccccc3C2=NC(=S)Nc2ccccc2)cc1	ZINC000008645072	520692456	/nfs/dbraw/zinc/69/24/56/520692456.db2.gz	POGKRNLMYQLFOI-URGPHPNLSA-N	1	0	486.641	5.570	40	30		JKEBRO
COc1c2c(cc3c1[C@@H](C#C[C@]1(C)CC[C@@H]4[C@H](O1)c1ccccc1OC4(C)C)[N+](C)(C)CC3)OCO2	ZINC000033872040	521885434	/nfs/dbraw/zinc/88/54/34/521885434.db2.gz	DVCAFCGULOZKGX-KUWSLDBXSA-N	1	0	490.620	5.199	40	30		JKEBRO
COc1ccc(Br)cc1/C=N\N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1	ZINC000012468247	523491059	/nfs/dbraw/zinc/49/10/59/523491059.db2.gz	WNEPDZYDHJVUAB-PKAZHMFMSA-N	1	0	462.391	5.179	40	30		JKEBRO
COc1cccc(NC(=S)C(C(=O)c2ccc([N+](=O)[O-])cc2)[n+]2cccc3ccccc32)c1	ZINC000016911522	526137609	/nfs/dbraw/zinc/13/76/09/526137609.db2.gz	UABDHVAZNKQYFH-UHFFFAOYSA-O	1	0	458.519	5.095	40	30		JKEBRO
O=C(C[n+]1nc(CNc2ccc(Cl)c(Cl)c2)n2c1CCCCC2)c1ccc(Cl)cc1	ZINC000026442166	527195494	/nfs/dbraw/zinc/19/54/94/527195494.db2.gz	SWHYVOOWMQQISW-UHFFFAOYSA-N	1	0	464.804	5.352	40	30		JKEBRO
CCCCCCCCCCCC[C@](C#N)(CCC[N@H+](C)CCc1ccccc1)c1ccccc1	ZINC000008214450	554564136	/nfs/dbraw/zinc/56/41/36/554564136.db2.gz	KLBJRPVUPJXXCM-JGCGQSQUSA-N	1	0	460.750	8.714	40	30	in-man	JKEBRO
C=C[C@@H]1C[C@]23C[C@H]([C@@H](OC(=O)C45CC6CC(CC(C6)C4)C5)c4ccnc5ccc(OC)cc54)[N@H+]2CC[C@H]13	ZINC000008863612	554760876	/nfs/dbraw/zinc/76/08/76/554760876.db2.gz	PDOFQGBTKHOAJN-JEMZJHHSSA-N	1	0	498.667	6.083	40	30		JKEBRO
CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C\C[NH+](C)C	ZINC000011524396	555785807	/nfs/dbraw/zinc/78/58/07/555785807.db2.gz	WVUNYSQLFKLYNI-WAYWQWQTSA-N	1	0	467.932	5.098	40	30	in-vitro	JKEBRO
COc1ccc(/N=C2\S/C(=C\c3ccc(Cl)cc3)C(=O)N2C[C@H](c2ccccc2)[NH+](C)C)cc1	ZINC000015979942	556099130	/nfs/dbraw/zinc/09/91/30/556099130.db2.gz	DXICONBHDIVFPD-UWNFMWQXSA-N	1	0	492.044	6.256	40	30		JKEBRO
Cc1ccc([C@@H](CC[NH2+]C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@@H]32)c2ccco2)cc1	ZINC000012863857	556119855	/nfs/dbraw/zinc/11/98/55/556119855.db2.gz	AVLGIVLUSURHOE-DVLMLGDGSA-N	1	0	463.618	5.227	40	30		JKEBRO
C=C[C@H]1C[N+]2(Cc3ccccc3Br)CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc21	ZINC000016227766	556130415	/nfs/dbraw/zinc/13/04/15/556130415.db2.gz	XVQMMBCGLUVWHV-BIVFYHMRSA-N	1	0	494.453	5.651	40	30		JKEBRO
C[N+](C)(C)c1ccc(/C=C2\c3ccccc3-c3ccc(/N=C/c4ccc([N+](=O)[O-])cc4)cc32)cc1	ZINC000016970256	556192205	/nfs/dbraw/zinc/19/22/05/556192205.db2.gz	QVJDKNOFDJJJOE-HIXWRMEZSA-N	1	0	460.557	7.111	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(O)cc1	ZINC000025181273	556203001	/nfs/dbraw/zinc/20/30/01/556203001.db2.gz	SKYAHLMAJPHBJH-SANMLTNESA-N	1	0	478.633	5.571	40	30		JKEBRO
CC1(C)CNC(N=NC(C=Cc2ccc(C(F)(F)F)cc2)=CCc2ccc(C(F)(F)F)cc2)=[NH+]C1	ZINC000017142769	556224792	/nfs/dbraw/zinc/22/47/92/556224792.db2.gz	IQVNEKKDSLOHHK-YOSJDDIJSA-N	1	0	494.483	6.382	40	30		JKEBRO
CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)C[n+]1c2ccccc2n(C)c1COc1ccc(Cl)cc1	ZINC000017466867	556261101	/nfs/dbraw/zinc/26/11/01/556261101.db2.gz	LUUGVTDWHHOKCM-QNIAMRLHSA-N	1	0	470.033	5.702	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(OC)cc1	ZINC000035164423	569676520	/nfs/dbraw/zinc/67/65/20/569676520.db2.gz	KZRAPHHKYMBCEO-AREMUKBSSA-N	1	0	478.633	5.566	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000035164447	569676552	/nfs/dbraw/zinc/67/65/52/569676552.db2.gz	MTMQJRBJUIMOHA-RUZDIDTESA-N	1	0	493.604	5.465	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000035164449	569676588	/nfs/dbraw/zinc/67/65/88/569676588.db2.gz	MTMQJRBJUIMOHA-VWLOTQADSA-N	1	0	493.604	5.465	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(F)cc1	ZINC000035164706	569676654	/nfs/dbraw/zinc/67/66/54/569676654.db2.gz	ZYPOVAQKYVADPS-RUZDIDTESA-N	1	0	484.587	5.835	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(Cl)cc1	ZINC000035164485	569676663	/nfs/dbraw/zinc/67/66/63/569676663.db2.gz	KYYZURTUFUTVPR-AREMUKBSSA-N	1	0	497.079	6.519	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(C)cc1	ZINC000035164471	569676667	/nfs/dbraw/zinc/67/66/67/569676667.db2.gz	FCGIIGPJZLKSNB-MHZLTWQESA-N	1	0	476.661	6.174	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(OC)cc1	ZINC000035164475	569676695	/nfs/dbraw/zinc/67/66/95/569676695.db2.gz	UGQSRWQXAPJBTL-MHZLTWQESA-N	1	0	492.660	5.874	40	30		JKEBRO
CCCCCCCCCCCCCCCCCC[n+]1ccc(/C=C/C=C\c2ccccc2)cc1	ZINC000100010128	569751356	/nfs/dbraw/zinc/75/13/56/569751356.db2.gz	IFMDLEXQMACTLP-NTDJFUTDSA-N	1	0	460.770	9.962	40	30		JKEBRO
O[C@@H](C[NH2+]Cc1ccccc1)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000100238836	569756085	/nfs/dbraw/zinc/75/60/85/569756085.db2.gz	JBJAXOPGJZQFJX-SNVBAGLBSA-N	1	0	483.268	5.266	40	30		JKEBRO
CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1ccc2ccc3ccc(Cl)cc3c2c1	ZINC000100353315	569757829	/nfs/dbraw/zinc/75/78/29/569757829.db2.gz	ZJIJFFKMIRWGQS-PMERELPUSA-N	1	0	468.125	8.923	40	30		JKEBRO
CCCCCCCCCCC[NH+](CCCCCCCCCCC)C[C@@H](O)c1ccc(Cl)cc1	ZINC000100351287	569757862	/nfs/dbraw/zinc/75/78/62/569757862.db2.gz	UXJFFLUATDSNCQ-SSEXGKCCSA-N	1	0	480.221	9.737	40	30		JKEBRO
CCCCCCCCCCC[NH+](CCCCCCCCCCC)C[C@H](O)c1ccc(Cl)cc1	ZINC000100351284	569757874	/nfs/dbraw/zinc/75/78/74/569757874.db2.gz	UXJFFLUATDSNCQ-PMERELPUSA-N	1	0	480.221	9.737	40	30		JKEBRO
CCCCCCCC[NH+](CCCCCCCC)CCCNc1cc(OC)cc2cccnc21	ZINC000100678750	569766828	/nfs/dbraw/zinc/76/68/28/569766828.db2.gz	YHZKYMLNGHQBMP-UHFFFAOYSA-N	1	0	455.731	8.068	40	30		JKEBRO
CCCCCCCCCCCC[N+](C)(C)Cc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	ZINC000104056701	569840156	/nfs/dbraw/zinc/84/01/56/569840156.db2.gz	PCGJSLBZBAEUGC-UHFFFAOYSA-N	1	0	476.767	9.451	40	30		JKEBRO
CCCCCCCCCC(CCCCCCCCC)[NH2+]C[C@H](C)OC(=O)c1ccc([N+](=O)[O-])cc1	ZINC000104101925	569840906	/nfs/dbraw/zinc/84/09/06/569840906.db2.gz	CWJJGJRTXVOFQQ-VWLOTQADSA-N	1	0	490.729	8.380	40	30		JKEBRO
CCCCCCCC[NH+](CCCCCCCC)C[C@@H](O)c1ccnc2c(Cl)cc(Cl)cc12	ZINC000104252241	569844142	/nfs/dbraw/zinc/84/41/42/569844142.db2.gz	MFXAOLFGKREBCV-AREMUKBSSA-N	1	0	481.552	8.598	40	30		JKEBRO
CCCCCCCC[NH+](CCCCCCCC)C[C@H](O)c1ccnc2c(Cl)cc(Cl)cc12	ZINC000104252237	569844180	/nfs/dbraw/zinc/84/41/80/569844180.db2.gz	MFXAOLFGKREBCV-SANMLTNESA-N	1	0	481.552	8.598	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1[C@@H](O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cccc(OC)c1	ZINC000112010237	569861131	/nfs/dbraw/zinc/86/11/31/569861131.db2.gz	KMHLNAYHHFCQPG-WNJJXGMVSA-N	1	0	498.639	5.497	40	30		JKEBRO
CN1CCN(c2ccc(/C=N\c3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)cc2[N+](=O)[O-])CC1	ZINC000138749629	569866320	/nfs/dbraw/zinc/86/63/20/569866320.db2.gz	GMFHDZYMMIRXDX-ZQZJVFIWSA-N	1	0	465.623	5.181	40	30		JKEBRO
C#CCNC(=O)CCCCC[N+]1=C(C=CC=C2N(C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21	ZINC000205998085	569874563	/nfs/dbraw/zinc/87/45/63/569874563.db2.gz	ZAEMCWBMKGHPLO-UHFFFAOYSA-O	1	0	494.703	6.240	40	30		JKEBRO
C=CCSc1nnc(NC(=O)c2ccc(C[NH+]3CCC(Cc4ccccc4)CC3)cc2)s1	ZINC000225448564	569997357	/nfs/dbraw/zinc/99/73/57/569997357.db2.gz	YRMAXUOXFISHFY-UHFFFAOYSA-N	1	0	464.660	5.523	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1[C@H](O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccs1	ZINC000408702838	570022868	/nfs/dbraw/zinc/02/28/68/570022868.db2.gz	TZTLZNBDIPWFAL-RPLLCQBOSA-N	1	0	486.678	5.419	40	30		JKEBRO
C[NH2+]Cc1cc(C)nc(Sc2nc3ccc(NC(=O)c4ccc(C)cc4)cc3s2)c1C#N	ZINC000408749148	570033476	/nfs/dbraw/zinc/03/34/76/570033476.db2.gz	DTZLHZLPQUNNRJ-UHFFFAOYSA-N	1	0	459.600	5.303	40	30		JKEBRO
CCc1[nH+]c(C)cc(NCC(=O)[C@@H]2CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4CC[C@@]23C)c1O	ZINC000253504080	570102586	/nfs/dbraw/zinc/10/25/86/570102586.db2.gz	QMKTXPISAYWCEZ-YOSIVSIISA-N	1	0	464.650	5.787	40	30		JKEBRO
C=C[C@@H]1C[N@+]2(Cc3ccc(C(F)(F)F)cc3)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc21	ZINC000253588784	570104005	/nfs/dbraw/zinc/10/40/05/570104005.db2.gz	SITSZSBBGPBOAT-SGVRCPIESA-N	1	0	453.528	5.898	40	30		JKEBRO
C=C[C@@H]1C[N@H+]2CC[C@H]1C[C@H]2[C@H](OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccnc2ccc(OC)cc21	ZINC000253612078	570104734	/nfs/dbraw/zinc/10/47/34/570104734.db2.gz	NSNOOXWSDJFPSY-FVWSQTCHSA-N	1	0	486.656	5.941	40	30		JKEBRO
CCCCOC(=O)C1(c2ccccc2)CC[NH+](CCC(C#N)(c2ccccc2)c2ccccc2)CC1	ZINC000004215166	194385083	/nfs/dbraw/zinc/38/50/83/194385083.db2.gz	MQWDTXAOPTYTLC-UHFFFAOYSA-N	1	0	480.652	6.263	40	30	in-man	JKEBRO
[NH2+]=C(C=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NOC(=O)C(Cl)=C(Cl)Cl	ZINC000004277456	194387035	/nfs/dbraw/zinc/38/70/35/194387035.db2.gz	FDDFINZVQSMYCF-OWOJBTEDSA-N	1	0	455.569	5.438	40	30		JKEBRO
CC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)C[N+]1(CC(=O)O[C@H]3C[C@@H]4CC[C@@]3(C)C4(C)C)CCCCC1)C2	ZINC000012659209	195079188	/nfs/dbraw/zinc/07/91/88/195079188.db2.gz	CAFLOWWGYFEBFJ-DIZWKQQNSA-N	1	0	474.706	5.503	40	30		JKEBRO
CCCCCCC[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)cc2)c(OCC)c1	ZINC000102568245	130212481	/nfs/dbraw/zinc/21/24/81/130212481.db2.gz	XPCUMYPMQGQZFF-UHFFFAOYSA-N	1	0	468.863	7.140	40	30		JKEBRO
BrC(/C=N\N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)=C\c1ccccc1	ZINC000016450783	518206905	/nfs/dbraw/zinc/20/69/05/518206905.db2.gz	AUSBEOZKCOXIJT-QLOAUQENSA-N	1	0	460.419	5.815	40	30		JKEBRO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+][C@@H](Cc4ccccc4)[C@@H]4CCOC(C)(C)C4)[C@H]3C[C@@H]12	ZINC000038555866	518662465	/nfs/dbraw/zinc/66/24/65/518662465.db2.gz	RMMPWNARLUDWQX-BUYIHXLQSA-N	1	0	465.678	5.707	40	30		JKEBRO
CC(C)[C@H]1CC[C@H](C)C[C@H]1C(=O)C[n+]1cn(CC(=O)O[C@H]2C[C@H](C)CC[C@H]2C(C)C)c2ccccc21	ZINC000012523994	519825873	/nfs/dbraw/zinc/82/58/73/519825873.db2.gz	FHYUHJYICOJCMI-ROJYWGNZSA-N	1	0	495.728	6.210	40	30		JKEBRO
CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(-c3ccccc3)nc2C)[C@@H]1c1ccc(C)o1	ZINC000016779318	520602770	/nfs/dbraw/zinc/60/27/70/520602770.db2.gz	HMEPXGUBUIMXEY-QFIPXVFZSA-N	1	0	493.629	5.330	40	30		JKEBRO
O=C1c2ccc3ccccc3c2CC[C@@H]1[C@@]1([n+]2ccccc2)CCc2c3ccccc3ccc2C1=O	ZINC000001664788	527125742	/nfs/dbraw/zinc/12/57/42/527125742.db2.gz	CSGLEMRRRXIZBJ-DITALETJSA-N	1	0	468.576	6.250	40	30		JKEBRO
OC1(CC#CC[N+]2(Cc3ccccc3)CC[C@H](c3ccccc3)C2)c2ccccc2-c2ccccc21	ZINC000001834850	553993536	/nfs/dbraw/zinc/99/35/36/553993536.db2.gz	XZLPSADMVMLMJD-SZVSUXHCSA-N	1	0	470.636	6.501	40	30		JKEBRO
C=C1CC[C@H]2[C@](C)(C(=O)OC)CCC[C@@]2(C)[C@H]1CCc1ccoc1C[N+](C)(C)Cc1ccccc1	ZINC000001875538	554000016	/nfs/dbraw/zinc/00/00/16/554000016.db2.gz	VGITXYOIOWWGEO-OAZOXWNQSA-N	1	0	478.697	6.941	40	30		JKEBRO
CC(C)(C)c1ccc(OCc2nn(CC(=O)c3ccc(Cl)cc3)c3[n+]2CCCCC3)cc1	ZINC000002684303	554282416	/nfs/dbraw/zinc/28/24/16/554282416.db2.gz	ARQKADIUVGSAHN-UHFFFAOYSA-N	1	0	453.006	5.310	40	30		JKEBRO
C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH2+]CC[C@@H](Cc1ccccc1)c1ccco1	ZINC000008790194	554683242	/nfs/dbraw/zinc/68/32/42/554683242.db2.gz	GOLCHXGJBJEBAJ-SUBIIBBXSA-N	1	0	463.618	5.113	40	30		JKEBRO
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]CC[C@@H](Cc4ccccc4)c4ccco4)[C@H]3[C@@H]3O[C@]312	ZINC000008790542	554683766	/nfs/dbraw/zinc/68/37/66/554683766.db2.gz	LOSMUTSGWVORLE-QYRBQQEGSA-N	1	0	463.618	5.111	40	30		JKEBRO
COc1ccccc1OCc1n(C)c2ccccc2[n+]1CC(=O)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C	ZINC000013305093	555374690	/nfs/dbraw/zinc/37/46/90/555374690.db2.gz	JKZGPRRTUCMZQV-LZCXECNNSA-N	1	0	465.614	5.057	40	30		JKEBRO
CC1(C)Oc2ccccc2[C@@H]2O[C@](C)(C#CC[NH+](Cc3ccccc3)Cc3ccccc3)CC[C@@H]21	ZINC000020111566	555648273	/nfs/dbraw/zinc/64/82/73/555648273.db2.gz	FICLHMZQURYKDA-JGICCPCNSA-N	1	0	465.637	6.790	40	30		JKEBRO
C#CCn1c(C)c(Cn2cc(CC[N@@H+](C)Cc3c(C)n(CC#C)c4ccccc34)cn2)c2ccccc21	ZINC000014000304	555668297	/nfs/dbraw/zinc/66/82/97/555668297.db2.gz	ICTAWPPEGNOAPK-UHFFFAOYSA-N	1	0	487.651	5.399	40	30		JKEBRO
C/C(=N\[N+](C)(C)C)[C@@H](c1ccccc1)C1(c2ccccc2)C(c2ccccc2)=C1c1ccccc1	ZINC000017187179	556235560	/nfs/dbraw/zinc/23/55/60/556235560.db2.gz	FYJGGEBTIOIPKI-SOWZDXAMSA-N	1	0	457.641	7.415	40	30		JKEBRO
C=CCc1c(C)nc2c(-c3ccccc3)cnn2c1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1	ZINC000027586212	556300644	/nfs/dbraw/zinc/30/06/44/556300644.db2.gz	SCRPRJCABHVYES-UHFFFAOYSA-N	1	0	499.662	6.345	40	30		JKEBRO
Cn1nc(-c2ccc3ccccc3c2)cc1[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CNC(=O)Nc1cccc(C#N)c1	ZINC000012602816	565103144	/nfs/dbraw/zinc/10/31/44/565103144.db2.gz	FQOPQKNVOLQCBM-RNJDCESWSA-N	1	0	490.611	5.111	40	30	biogenic,in-vitro	JKEBRO
CN1c2ccccc2S/C1=C\c1ccc(C#N)c2[n+]1C(=O)/C(=C1/Sc3ccccc3N1C)S2	ZINC000054360580	569590105	/nfs/dbraw/zinc/59/01/05/569590105.db2.gz	XYEZIGBKEXNTHY-LVWGJNHUSA-N	1	0	485.639	5.543	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc(F)c1	ZINC000035164462	569676521	/nfs/dbraw/zinc/67/65/21/569676521.db2.gz	AVFKYJGPCTUVNW-VWLOTQADSA-N	1	0	466.597	5.696	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(Br)cc1	ZINC000035164392	569676570	/nfs/dbraw/zinc/67/65/70/569676570.db2.gz	UNVWGBUOUAIRAW-NRFANRHFSA-N	1	0	465.432	5.026	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc(F)c1	ZINC000035164460	569676613	/nfs/dbraw/zinc/67/66/13/569676613.db2.gz	AVFKYJGPCTUVNW-RUZDIDTESA-N	1	0	466.597	5.696	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccc(OC)c1	ZINC000035164477	569676646	/nfs/dbraw/zinc/67/66/46/569676646.db2.gz	NSKUWICFGQYUPE-HHHXNRCGSA-N	1	0	492.660	5.874	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1OC	ZINC000035164483	569676647	/nfs/dbraw/zinc/67/66/47/569676647.db2.gz	IEVUSUCUUURPHE-MHZLTWQESA-N	1	0	492.660	5.874	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cccs1	ZINC000035164729	569676670	/nfs/dbraw/zinc/67/66/70/569676670.db2.gz	DSZUABOMFLQQTH-HSZRJFAPSA-N	1	0	472.626	5.758	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(OC)cc1	ZINC000035164473	569676671	/nfs/dbraw/zinc/67/66/71/569676671.db2.gz	UGQSRWQXAPJBTL-HHHXNRCGSA-N	1	0	492.660	5.874	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1cccs1	ZINC000035164681	569676679	/nfs/dbraw/zinc/67/66/79/569676679.db2.gz	RNNJTEJKWHPUSD-HSZRJFAPSA-N	1	0	499.633	5.527	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1F	ZINC000035164466	569676682	/nfs/dbraw/zinc/67/66/82/569676682.db2.gz	UAWKPFJYFZBPTG-VWLOTQADSA-N	1	0	466.597	5.696	40	30		JKEBRO
CCCCCCCC[NH+](CCCCCCCC)C[C@@H](O)c1ccc(I)cc1	ZINC000100691785	569766967	/nfs/dbraw/zinc/76/69/67/569766967.db2.gz	CNIVEAWALYNRGX-XMMPIXPASA-N	1	0	487.510	7.348	40	30		JKEBRO
CCCCCCCCCCCCCCCC[N+](C)(C)CCOCCOCCOCCCC	ZINC000100925803	569776032	/nfs/dbraw/zinc/77/60/32/569776032.db2.gz	PSPSTBLAEUMZGO-UHFFFAOYSA-N	1	0	458.792	7.394	40	30		JKEBRO
Cc1ccc([NH+]=C(Nc2ccc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)c2ccccc2)cc1	ZINC000036615655	569778326	/nfs/dbraw/zinc/77/83/26/569778326.db2.gz	ABINVVIORQORGI-UHFFFAOYSA-N	1	0	471.538	5.926	40	30		JKEBRO
CCCCCCC[NH+]1CCN(c2nc3ccc(Br)cc3c(-c3ccccc3)n2)CC1	ZINC000101136747	569784122	/nfs/dbraw/zinc/78/41/22/569784122.db2.gz	HTVSCPMOASFFQA-UHFFFAOYSA-N	1	0	467.455	6.152	40	30		JKEBRO
CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1c2ccccc2c2ccccc2c1OC	ZINC000104191210	569842704	/nfs/dbraw/zinc/84/27/04/569842704.db2.gz	GLDBMNAKKOGDRW-LJAQVGFWSA-N	1	0	463.706	8.278	40	30		JKEBRO
CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1c2ccccc2c2ccccc2c1OC	ZINC000104191214	569842769	/nfs/dbraw/zinc/84/27/69/569842769.db2.gz	GLDBMNAKKOGDRW-GDLZYMKVSA-N	1	0	463.706	8.278	40	30		JKEBRO
CCCCN(CCCC)c1ccc(/C(=N\[C@@H](C)CCC[NH+](CC)CC)c2ccc(N(C)C)cc2)cc1	ZINC000104342391	569845145	/nfs/dbraw/zinc/84/51/45/569845145.db2.gz	QDBUEZCSUNCLAT-DYPMWWDKSA-N	1	0	492.796	7.507	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1[C@@H](c2cccs2)C(C(=O)c2ccc(OC)cc2)=C(O)[C@@H]1O	ZINC000112010099	569861146	/nfs/dbraw/zinc/86/11/46/569861146.db2.gz	TZTLZNBDIPWFAL-IGKIAQTJSA-N	1	0	486.678	5.419	40	30		JKEBRO
CC(=O)C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CC[NH+]5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000118918544	569863369	/nfs/dbraw/zinc/86/33/69/569863369.db2.gz	GFSADSWYLWESJW-YVBNVJAJSA-N	1	0	453.667	5.862	40	30		JKEBRO
CC(=O)C1=CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CC[NH+]5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000118918583	569863474	/nfs/dbraw/zinc/86/34/74/569863474.db2.gz	PCQOCZFRNWALDD-YVRYDIAESA-N	1	0	455.683	5.942	40	30		JKEBRO
C[C@]12CCC[C@@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH2+]CC[C@H](Cc1ccccc1)c1ccco1	ZINC000217490988	569880153	/nfs/dbraw/zinc/88/01/53/569880153.db2.gz	GOLCHXGJBJEBAJ-XXXGWWMUSA-N	1	0	463.618	5.113	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1[C@H](O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1F	ZINC000408702790	570022844	/nfs/dbraw/zinc/02/28/44/570022844.db2.gz	QVLUVRLSWSGFQR-LITSAYRRSA-N	1	0	482.640	5.797	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1[C@H](O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccs1	ZINC000408702839	570022904	/nfs/dbraw/zinc/02/29/04/570022904.db2.gz	TZTLZNBDIPWFAL-SHQCIBLASA-N	1	0	486.678	5.419	40	30		JKEBRO
C[NH2+]Cc1cc(C)nc(Sc2nc3ccc(NC(=O)c4ccc(Cl)cc4)cc3s2)c1C#N	ZINC000408749190	570033462	/nfs/dbraw/zinc/03/34/62/570033462.db2.gz	FIOFKOQBABIMJG-UHFFFAOYSA-N	1	0	480.018	5.648	40	30		JKEBRO
C[NH2+]Cc1cc(C)nc(Sc2nc3ccc(NC(=O)c4ccccc4C)cc3s2)c1C#N	ZINC000408751054	570034313	/nfs/dbraw/zinc/03/43/13/570034313.db2.gz	VULOFBRZBJTVAU-UHFFFAOYSA-N	1	0	459.600	5.303	40	30		JKEBRO
C=C1[NH+]=C(SCc2ccccc2C#N)N[C@H](c2cccc(Br)c2)C1C(=O)OCC	ZINC000408988042	570093061	/nfs/dbraw/zinc/09/30/61/570093061.db2.gz	GRWPKFLBPNENMY-HXUWFJFHSA-N	1	0	470.392	5.092	40	30		JKEBRO
C=C[C@@H]1C[N@+]2(Cc3ccc(C(F)(F)F)cc3)CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccccc21	ZINC000253588785	570103983	/nfs/dbraw/zinc/10/39/83/570103983.db2.gz	SITSZSBBGPBOAT-VTCCKNTLSA-N	1	0	453.528	5.898	40	30		JKEBRO
CCCCCCCCOc1ccc(N[N+](=O)c2ccc(OCCCCCCCC)cc2)cc1	ZINC000256135101	570107163	/nfs/dbraw/zinc/10/71/63/570107163.db2.gz	LMDKWWQEAJSHLR-UHFFFAOYSA-N	1	0	454.655	9.091	40	30		JKEBRO
Cc1cc(C=[NH+]N(c2ccccc2)c2ccccc2)ccc1N(Cc1ccccc1)Cc1ccccc1	ZINC000299888619	570177848	/nfs/dbraw/zinc/17/78/48/570177848.db2.gz	QQOZOGAXTACGLB-UHFFFAOYSA-N	1	0	481.643	8.374	40	30		JKEBRO
CCCCCCCCOc1ccc(N[N+](=O)c2ccc(OCCCCCCCC)cc2)cc1	ZINC000334160109	570184645	/nfs/dbraw/zinc/18/46/45/570184645.db2.gz	KDKRTHLNPJFHAH-UHFFFAOYSA-N	1	0	455.663	8.603	40	30		JKEBRO
COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(C)n(-c4cc[nH+]cc4)c3C)cc21	ZINC000409279862	570190851	/nfs/dbraw/zinc/19/08/51/570190851.db2.gz	ISKKFWPQCWWRMW-UHFFFAOYSA-N	1	0	489.535	5.503	40	30		JKEBRO
CCCCCCCCCOC(=O)C[N+](C)(C)Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1	ZINC000102429976	130129866	/nfs/dbraw/zinc/12/98/66/130129866.db2.gz	GCVMACWUDLYNGZ-UHFFFAOYSA-N	1	0	480.648	6.549	40	30		JKEBRO
CCCCCCCCCOC(=O)C[N+](C)(C)Cc1cn(-c2ccccc2)nc1-c1cccs1	ZINC000102429955	130129872	/nfs/dbraw/zinc/12/98/72/130129872.db2.gz	AGBZUXLVDHBNFE-UHFFFAOYSA-N	1	0	468.687	6.471	40	30		JKEBRO
CCCCCCCCCOC(=O)C[N+](C)(C)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1	ZINC000102429962	130129935	/nfs/dbraw/zinc/12/99/35/130129935.db2.gz	UGESCLNPQMDZKH-UHFFFAOYSA-N	1	0	497.103	7.063	40	30		JKEBRO
CCCCCCCC[NH2+]Cc1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(OCC)c1	ZINC000102561909	130209304	/nfs/dbraw/zinc/20/93/04/130209304.db2.gz	HJXCRYXNGCYHPY-UHFFFAOYSA-N	1	0	472.884	8.075	40	30		JKEBRO
CCCCCCCC[NH2+]Cc1cc(Br)c(OCc2ccccc2Cl)c(OCC)c1	ZINC000102561965	130210134	/nfs/dbraw/zinc/21/01/34/130210134.db2.gz	MIAHDWOKJLMPSI-UHFFFAOYSA-N	1	0	482.890	7.530	40	30		JKEBRO
C(=N\N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1)\c1cccc(OCc2ccccc2)c1	ZINC000012467533	518380722	/nfs/dbraw/zinc/38/07/22/518380722.db2.gz	PLYPCLDRALUXOL-JDCMOKTRSA-N	1	0	459.593	5.987	40	30		JKEBRO
C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1C[N+]1(C)CCCC[C@H]1C	ZINC000009033922	518663190	/nfs/dbraw/zinc/66/31/90/518663190.db2.gz	LSPUOZQEYNSVSJ-VSRYGTEPSA-N	1	0	456.691	6.683	40	30		JKEBRO
CCCCCCCCCCCC[C@@](C#N)(CCC[N@H+](C)CCc1ccccc1)c1ccccc1	ZINC000036126886	520014265	/nfs/dbraw/zinc/01/42/65/520014265.db2.gz	KLBJRPVUPJXXCM-YTTGMZPUSA-N	1	0	460.750	8.714	40	30	in-man	JKEBRO
CCCCCCCCCCOC(=O)C[n+]1c2ccccc2n(C)c1COc1ccc2ccccc2c1	ZINC000042685801	520019941	/nfs/dbraw/zinc/01/99/41/520019941.db2.gz	OKNDVDBKWHVOEK-UHFFFAOYSA-N	1	0	487.664	6.882	40	30		JKEBRO
CCCCN(CCCC)c1ccc(/C(=N\[C@H](C)CCC[NH+](CC)CC)c2ccc(N(C)C)cc2)cc1	ZINC000008615077	520499042	/nfs/dbraw/zinc/49/90/42/520499042.db2.gz	QDBUEZCSUNCLAT-KEXYENJCSA-N	1	0	492.796	7.507	40	30		JKEBRO
CCOC(=O)CCCCCCCCCC[N+](CC)(CC)CC(=O)c1ccc(NC(C)=O)cc1	ZINC000005030672	520626018	/nfs/dbraw/zinc/62/60/18/520626018.db2.gz	XQDKOQKZRFQBHG-UHFFFAOYSA-O	1	0	461.667	5.758	40	30		JKEBRO
Cc1cc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c(C)n1-c1cc[nH+]cc1	ZINC000009259032	526088920	/nfs/dbraw/zinc/08/89/20/526088920.db2.gz	GOWXGRJGWQFIKV-BUWHHMLQSA-N	1	0	450.567	6.298	40	30		JKEBRO
NC(=CC(=O)[C@H](Cc1ccccc1)[NH+](Cc1ccccc1)Cc1ccccc1)Cc1ccccc1	ZINC000022008451	526799943	/nfs/dbraw/zinc/79/99/43/526799943.db2.gz	IVYLNCUETJNNJU-XTOPAKSLSA-N	1	0	460.621	5.955	40	30		JKEBRO
O=C1c2ccccc2C(=O)c2c3nc(-c4cccc(NC=[NH+]c5ccccc5)c4)sc3ccc21	ZINC000004235306	527131753	/nfs/dbraw/zinc/13/17/53/527131753.db2.gz	CWOZZQWHDUSGNL-UHFFFAOYSA-N	1	0	459.530	6.511	40	30		JKEBRO
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C[n+]1c2ccccc2n(C)c1COc1ccc(Cl)cc1	ZINC000006177293	554515083	/nfs/dbraw/zinc/51/50/83/554515083.db2.gz	LUUGVTDWHHOKCM-RZTXVSJASA-N	1	0	470.033	5.702	40	30		JKEBRO
COc1ccc(/C=N\N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc1Br	ZINC000013940963	555652149	/nfs/dbraw/zinc/65/21/49/555652149.db2.gz	GMMZPPYWOZIPTQ-PKAZHMFMSA-N	1	0	462.391	5.179	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccco1	ZINC000015920401	556068349	/nfs/dbraw/zinc/06/83/49/556068349.db2.gz	BPYOUYIALLNBQQ-QHCPKHFHSA-N	1	0	483.565	5.058	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccco1	ZINC000015920399	556068419	/nfs/dbraw/zinc/06/84/19/556068419.db2.gz	AHHUJQUJIPIJJG-QHCPKHFHSA-N	1	0	483.565	5.058	40	30		JKEBRO
C=C1CC[C@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1C[N+](C)(C)Cc1ccccc1	ZINC000012861751	556119639	/nfs/dbraw/zinc/11/96/39/556119639.db2.gz	VGITXYOIOWWGEO-XRCDWDDJSA-N	1	0	478.697	6.941	40	30		JKEBRO
C=C[C@H]1C[N+]2(Cc3ccc(C(F)(F)F)cc3)CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccccc21	ZINC000016138274	556127137	/nfs/dbraw/zinc/12/71/37/556127137.db2.gz	SITSZSBBGPBOAT-QAADHMRHSA-N	1	0	453.528	5.898	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(OC)cc1	ZINC000035164425	569676536	/nfs/dbraw/zinc/67/65/36/569676536.db2.gz	KZRAPHHKYMBCEO-SANMLTNESA-N	1	0	478.633	5.566	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc(OC)c1	ZINC000035164429	569676559	/nfs/dbraw/zinc/67/65/59/569676559.db2.gz	ZRGXERGPUQGORC-SANMLTNESA-N	1	0	478.633	5.566	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000035164443	569676583	/nfs/dbraw/zinc/67/65/83/569676583.db2.gz	IVGJYDRRQPPRDB-RUZDIDTESA-N	1	0	493.604	5.465	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cccnc1	ZINC000035164740	569676657	/nfs/dbraw/zinc/67/66/57/569676657.db2.gz	IURHLUNKPKSTRX-DEOSSOPVSA-N	1	0	467.585	5.091	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Cl)cc1	ZINC000035164487	569676658	/nfs/dbraw/zinc/67/66/58/569676658.db2.gz	KYYZURTUFUTVPR-SANMLTNESA-N	1	0	497.079	6.519	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(F)cc1	ZINC000035164594	569676664	/nfs/dbraw/zinc/67/66/64/569676664.db2.gz	KSLGKZLLDYLJFP-SANMLTNESA-N	1	0	496.623	5.705	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(F)cc1	ZINC000035164509	569676680	/nfs/dbraw/zinc/67/66/80/569676680.db2.gz	FEJYDYYOPCJZTJ-AREMUKBSSA-N	1	0	480.624	6.005	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccccc1OC	ZINC000035164481	569676703	/nfs/dbraw/zinc/67/67/03/569676703.db2.gz	IEVUSUCUUURPHE-HHHXNRCGSA-N	1	0	492.660	5.874	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cccnc1	ZINC000035164738	569676705	/nfs/dbraw/zinc/67/67/05/569676705.db2.gz	IURHLUNKPKSTRX-XMMPIXPASA-N	1	0	467.585	5.091	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1	ZINC000035164528	569676709	/nfs/dbraw/zinc/67/67/09/569676709.db2.gz	UHMAHPAOAFBPDB-RUZDIDTESA-N	1	0	483.052	6.211	40	30		JKEBRO
CCCCCCCCCCN(CCCCCCCCCC)c1ccc(/C=C/c2cc[n+](C)cc2)cc1	ZINC000095696910	569728599	/nfs/dbraw/zinc/72/85/99/569728599.db2.gz	OWJGHLVGLXKKNT-UHFFFAOYSA-N	1	0	491.828	9.769	40	30		JKEBRO
CCCCCCCC[NH+](CCCCCCCC)C[C@H](O)c1ccc(Br)c(C)c1	ZINC000100312948	569757274	/nfs/dbraw/zinc/75/72/74/569757274.db2.gz	IJDCAJBPPAPJJT-VWLOTQADSA-N	1	0	454.537	7.814	40	30		JKEBRO
CCCCCCCCC[NH+](CCCCCCCCC)C[C@H](O)c1cc2c(c3ccccc31)CCCC2	ZINC000100690491	569766927	/nfs/dbraw/zinc/76/69/27/569766927.db2.gz	NSMAVMFLKINCBL-UMSFTDKQSA-N	1	0	493.820	9.555	40	30		JKEBRO
CCCCCCCC[NH+](CCCCCCCC)C[C@@H](O)c1cc2c(c3ccccc31)CCCC2	ZINC000100690488	569766985	/nfs/dbraw/zinc/76/69/85/569766985.db2.gz	MNWIGTIIASJXNM-JGCGQSQUSA-N	1	0	465.766	8.775	40	30		JKEBRO
CCCCCCCC[NH+](CCCCCCCC)C[C@H](O)c1cc2c(c3ccccc31)CCCC2	ZINC000100690485	569766992	/nfs/dbraw/zinc/76/69/92/569766992.db2.gz	MNWIGTIIASJXNM-YTTGMZPUSA-N	1	0	465.766	8.775	40	30		JKEBRO
CCCCCCCC[NH+](CCCCCCCC)C[C@H](O)c1ccc(I)cc1	ZINC000100691781	569766995	/nfs/dbraw/zinc/76/69/95/569766995.db2.gz	CNIVEAWALYNRGX-DEOSSOPVSA-N	1	0	487.510	7.348	40	30		JKEBRO
C[C@]12C[C@H](CC(C)(C)C1)[N@H+](CC#CC[C@](O)(c1ccccc1)c1ccc(Br)cc1)C2	ZINC000100737878	569768315	/nfs/dbraw/zinc/76/83/15/569768315.db2.gz	FTZWVSCJAFFKKR-URORMMCBSA-N	1	0	466.463	5.979	40	30		JKEBRO
COc1ccc(-n2c(/[NH+]=C/N(C)C)c(C#N)s/c2=N/C(=N/c2ccccc2)c2ccc(C)cc2)cc1	ZINC000100865620	569772828	/nfs/dbraw/zinc/77/28/28/569772828.db2.gz	JZSLZEKAOIOPPB-BCGNGDQFSA-N	1	0	494.624	5.628	40	30		JKEBRO
CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1cc2ccc(Cl)cc2c2cccnc21	ZINC000104136851	569841780	/nfs/dbraw/zinc/84/17/80/569841780.db2.gz	FNKDXWWVBFNQQT-NDEPHWFRSA-N	1	0	469.113	8.318	40	30		JKEBRO
CCCCCCCCCCCCCCCCCC[n+]1cn(C)cc1C[C@@H]1COC(=O)[C@@H]1CC	ZINC000104167970	569842353	/nfs/dbraw/zinc/84/23/53/569842353.db2.gz	ZRCFGAHXKPBART-IXCJQBJRSA-N	1	0	461.755	7.316	40	30		JKEBRO
CCCCCCC[NH+](CCCCCCC)CC(=O)c1ccc2cc(Cl)c3ccccc3c2c1	ZINC000104248262	569844042	/nfs/dbraw/zinc/84/40/42/569844042.db2.gz	OXFMMDZNYBCKOW-UHFFFAOYSA-N	1	0	466.109	9.072	40	30		JKEBRO
CCCCCCCCCCCCCCCCCCCCCCCCCCCCSC(N)=[NH2+]	ZINC000104377000	569845479	/nfs/dbraw/zinc/84/54/79/569845479.db2.gz	HAQLLOPNFSQOTE-UHFFFAOYSA-N	1	0	468.880	10.776	40	30		JKEBRO
CC(=O)C1=CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)CC[NH+]5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000118918582	569863429	/nfs/dbraw/zinc/86/34/29/569863429.db2.gz	PCQOCZFRNWALDD-NBUHJOLHSA-N	1	0	455.683	5.942	40	30		JKEBRO
CCCCCCCCCCCCCCCC[N+]12CC[N+](CCCCS(=O)(=O)[O-])(CC1)CC2	ZINC000223813864	569924114	/nfs/dbraw/zinc/92/41/14/569924114.db2.gz	PUZDBOHHQXMXMG-UHFFFAOYSA-O	1	0	474.796	5.797	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1[C@H](O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cccc(OC)c1	ZINC000408702585	570022668	/nfs/dbraw/zinc/02/26/68/570022668.db2.gz	KMHLNAYHHFCQPG-LITSAYRRSA-N	1	0	498.639	5.497	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1[C@H](O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccccc1F	ZINC000408702781	570022922	/nfs/dbraw/zinc/02/29/22/570022922.db2.gz	QVLUVRLSWSGFQR-GGXMVOPNSA-N	1	0	482.640	5.797	40	30		JKEBRO
COc1ccccc1C(=O)Nc1ccc(Cc2cc[n+](CC(=O)c3ccc(Cl)cc3)cc2)cc1	ZINC000408718653	570026137	/nfs/dbraw/zinc/02/61/37/570026137.db2.gz	PXGWPOGNTVFFND-UHFFFAOYSA-O	1	0	471.964	5.362	40	30		JKEBRO
C=C[C@@H]1C[N@+]2(Cc3ccccc3Br)CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc21	ZINC000253589862	570103993	/nfs/dbraw/zinc/10/39/93/570103993.db2.gz	XVQMMBCGLUVWHV-SLNDNMRQSA-N	1	0	494.453	5.651	40	30		JKEBRO
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2cc[nH+]cc2)c1C	ZINC000409321240	570201202	/nfs/dbraw/zinc/20/12/02/570201202.db2.gz	HBNXJSWISABINV-UHFFFAOYSA-N	1	0	478.394	5.186	40	30		JKEBRO
CCCCCCCC[NH2+]Cc1cc(Br)c(OCc2ccc(F)cc2)c(OCC)c1	ZINC000102561942	130210212	/nfs/dbraw/zinc/21/02/12/130210212.db2.gz	QWPVDBCQPFHVRQ-UHFFFAOYSA-N	1	0	466.435	7.016	40	30		JKEBRO
CCCCCCC[NH2+]Cc1cc(Br)c(OCc2ccc(F)cc2)c(OCC)c1	ZINC000102568213	130212421	/nfs/dbraw/zinc/21/24/21/130212421.db2.gz	CJXLMPXBCDFFQR-UHFFFAOYSA-N	1	0	452.408	6.626	40	30		JKEBRO
CCCCCCC[NH2+]Cc1cc(Br)c(OCc2ccccc2Cl)c(OC)c1	ZINC000102568334	130212513	/nfs/dbraw/zinc/21/25/13/130212513.db2.gz	PIVQJWRAFJHWIU-UHFFFAOYSA-N	1	0	454.836	6.750	40	30		JKEBRO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+][C@@H](Cc4ccccc4)[C@@H]4CCOC(C)(C)C4)[C@H]3C[C@H]12	ZINC000038555869	518660798	/nfs/dbraw/zinc/66/07/98/518660798.db2.gz	RMMPWNARLUDWQX-UFMRVQTOSA-N	1	0	465.678	5.707	40	30		JKEBRO
C=CCOCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	ZINC000022587266	518981894	/nfs/dbraw/zinc/98/18/94/518981894.db2.gz	DEACKBPZPXFSBM-UHFFFAOYSA-N	1	0	477.596	5.518	40	30		JKEBRO
C=CC[C@@H]1Cc2c(Br)cc(Br)c(Br)c2[C@@H](CC=C)[NH2+]1	ZINC000022529163	519108915	/nfs/dbraw/zinc/10/89/15/519108915.db2.gz	NYJWXZCVBOZRFZ-NOZJJQNGSA-N	1	0	450.012	5.682	40	30		JKEBRO
CC(C)[C@H]1CC[C@H](C)C[C@H]1C(=O)C[n+]1cn(CC(=O)O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)c2ccccc21	ZINC000012523997	519825950	/nfs/dbraw/zinc/82/59/50/519825950.db2.gz	FHYUHJYICOJCMI-AEKFCERISA-N	1	0	495.728	6.210	40	30		JKEBRO
CC1(C)CNC(N=NC(C=Cc2ccc(C(F)(F)F)cc2)=CCc2ccc(C(F)(F)F)cc2)=[NH+]C1	ZINC000008655614	520495793	/nfs/dbraw/zinc/49/57/93/520495793.db2.gz	IQVNEKKDSLOHHK-PVRNWPCDSA-N	1	0	494.483	6.382	40	30		JKEBRO
CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(-c3ccccc3)nc2C)[C@H]1c1ccc(C)o1	ZINC000016779320	520602643	/nfs/dbraw/zinc/60/26/43/520602643.db2.gz	HMEPXGUBUIMXEY-JOCHJYFZSA-N	1	0	493.629	5.330	40	30		JKEBRO
COc1c2c(cc3c1[C@@H](C#C[C@]1(C)CC[C@H]4[C@H](O1)c1ccccc1OC4(C)C)[N+](C)(C)CC3)OCO2	ZINC000009045844	521885407	/nfs/dbraw/zinc/88/54/07/521885407.db2.gz	DVCAFCGULOZKGX-PYMPQMQESA-N	1	0	490.620	5.199	40	30		JKEBRO
Cc1cc(C2[N+](=O)[C@@]3(CCCCC3N=Nc3cccc(C(F)(F)F)c3)N(O)C2(C)C)ccc1F	ZINC000013098340	524603611	/nfs/dbraw/zinc/60/36/11/524603611.db2.gz	HHILEERVVONKOL-PEEVQDNISA-N	1	0	478.490	5.674	40	30		JKEBRO
COc1ccccc1OCc1n(C)c2ccccc2[n+]1CC(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C	ZINC000013305102	524685885	/nfs/dbraw/zinc/68/58/85/524685885.db2.gz	JKZGPRRTUCMZQV-IPVFLDMMSA-N	1	0	465.614	5.057	40	30		JKEBRO
c1ccc(Sc2cccc3c2c2c4c(cccc4c3-c3ccccc3)[S@@+](c3ccccc3)C2)cc1	ZINC000005124940	526489941	/nfs/dbraw/zinc/48/99/41/526489941.db2.gz	VZSRXYRTFMXPOT-DHUJRADRSA-N	1	0	483.681	9.361	40	30		JKEBRO
COc1ccc(/N=C2\S/C(=C\c3ccc(Cl)cc3)C(=O)N2C[C@@H](c2ccccc2)[NH+](C)C)cc1	ZINC000102925378	536614421	/nfs/dbraw/zinc/61/44/21/536614421.db2.gz	DXICONBHDIVFPD-OGBMJBGNSA-N	1	0	492.044	6.256	40	30		JKEBRO
OC1(CC#CC[N+]2(Cc3ccccc3)CC[C@@H](c3ccccc3)C2)c2ccccc2-c2ccccc21	ZINC000001834849	553993527	/nfs/dbraw/zinc/99/35/27/553993527.db2.gz	XZLPSADMVMLMJD-ZMLFZXNESA-N	1	0	470.636	6.501	40	30		JKEBRO
COc1ccccc1OCc1n(C)c2ccccc2[n+]1CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C	ZINC000006177295	554515073	/nfs/dbraw/zinc/51/50/73/554515073.db2.gz	JKZGPRRTUCMZQV-YZIHRLCOSA-N	1	0	465.614	5.057	40	30		JKEBRO
C[C@]12CCC[C@@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH2+]CC[C@@H](Cc1ccccc1)c1ccco1	ZINC000008790196	554683248	/nfs/dbraw/zinc/68/32/48/554683248.db2.gz	GOLCHXGJBJEBAJ-VUUFLYRVSA-N	1	0	463.618	5.113	40	30		JKEBRO
Cc1ccc([C@@H](CC[NH2+]C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@@H]32)c2ccco2)cc1	ZINC000008918119	554814169	/nfs/dbraw/zinc/81/41/69/554814169.db2.gz	AVLGIVLUSURHOE-SSVXTGLNSA-N	1	0	463.618	5.227	40	30		JKEBRO
C[N@@H+]1CCc2nc(SCC(=O)Nc3cccc(C(F)(F)F)c3)c(C#N)c(-c3ccsc3)c2C1	ZINC000016189202	556128277	/nfs/dbraw/zinc/12/82/77/556128277.db2.gz	ARZKLNHZFUBUHP-UHFFFAOYSA-N	1	0	488.560	5.419	40	30		JKEBRO
C=C[C@H]1C[N+]2(Cc3ccccc3Br)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc21	ZINC000016227762	556130401	/nfs/dbraw/zinc/13/04/01/556130401.db2.gz	XVQMMBCGLUVWHV-ALLHQNCUSA-N	1	0	494.453	5.651	40	30		JKEBRO
c1ccc(Sc2cccc3c2c2c4c(cccc4c3-c3ccccc3)[S@+](c3ccccc3)C2)cc1	ZINC000016979382	556194833	/nfs/dbraw/zinc/19/48/33/556194833.db2.gz	VZSRXYRTFMXPOT-PGUFJCEWSA-N	1	0	483.681	9.361	40	30		JKEBRO
CCCCN(CCCC)c1ccc(/C(=N/[C@H](C)CCC[NH+](CC)CC)c2ccc(N(C)C)cc2)cc1	ZINC000016982949	556195215	/nfs/dbraw/zinc/19/52/15/556195215.db2.gz	QDBUEZCSUNCLAT-YCWUTDNLSA-N	1	0	492.796	7.507	40	30		JKEBRO
CCCCCCCCCCCCCCCCCC[N@H+](CCO)CCCN(CCO)CCO	ZINC000056897652	563206292	/nfs/dbraw/zinc/20/62/92/563206292.db2.gz	KRZCNRGNPAESDC-UHFFFAOYSA-N	1	0	458.772	5.219	40	30	in-man	JKEBRO
C=C1CCC[C@@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(c5cccc(C(F)(F)F)c5)CC4)[C@H]3C[C@@H]12	ZINC000063250181	569615137	/nfs/dbraw/zinc/61/51/37/569615137.db2.gz	JPGONSRADJKPOD-ABMICEGHSA-N	1	0	462.556	5.142	40	30		JKEBRO
C(=N\N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)\c1ccc(OCc2ccccc2)cc1	ZINC000033922179	569637626	/nfs/dbraw/zinc/63/76/26/569637626.db2.gz	JURPNTGWHCXWJW-TZHWMEPESA-N	1	0	461.609	6.007	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1OC	ZINC000035164433	569676582	/nfs/dbraw/zinc/67/65/82/569676582.db2.gz	AFRIMLADXYGVTJ-SANMLTNESA-N	1	0	478.633	5.566	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(F)cc1	ZINC000035164456	569676586	/nfs/dbraw/zinc/67/65/86/569676586.db2.gz	FMUSFJANCFKPLO-RUZDIDTESA-N	1	0	466.597	5.696	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1Cl	ZINC000035164439	569676599	/nfs/dbraw/zinc/67/65/99/569676599.db2.gz	WZLBYRMEAKGCMH-RUZDIDTESA-N	1	0	483.052	6.211	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1F	ZINC000035164464	569676602	/nfs/dbraw/zinc/67/66/02/569676602.db2.gz	UAWKPFJYFZBPTG-RUZDIDTESA-N	1	0	466.597	5.696	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(F)cc1	ZINC000035164458	569676607	/nfs/dbraw/zinc/67/66/07/569676607.db2.gz	FMUSFJANCFKPLO-VWLOTQADSA-N	1	0	466.597	5.696	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(F)cc1	ZINC000035164512	569676644	/nfs/dbraw/zinc/67/66/44/569676644.db2.gz	FEJYDYYOPCJZTJ-SANMLTNESA-N	1	0	480.624	6.005	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cccs1	ZINC000035164731	569676650	/nfs/dbraw/zinc/67/66/50/569676650.db2.gz	DSZUABOMFLQQTH-QHCPKHFHSA-N	1	0	472.626	5.758	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(F)cc1	ZINC000035164592	569676683	/nfs/dbraw/zinc/67/66/83/569676683.db2.gz	KSLGKZLLDYLJFP-AREMUKBSSA-N	1	0	496.623	5.705	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccc(F)c1	ZINC000035164514	569676688	/nfs/dbraw/zinc/67/66/88/569676688.db2.gz	AOFWPVANIPBUCR-AREMUKBSSA-N	1	0	480.624	6.005	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccc(F)c1	ZINC000035164516	569676692	/nfs/dbraw/zinc/67/66/92/569676692.db2.gz	AOFWPVANIPBUCR-SANMLTNESA-N	1	0	480.624	6.005	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccccc1Cl	ZINC000035164489	569676699	/nfs/dbraw/zinc/67/66/99/569676699.db2.gz	JHIWUMXUJPJMBC-AREMUKBSSA-N	1	0	497.079	6.519	40	30		JKEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccccc1F	ZINC000035164598	569676713	/nfs/dbraw/zinc/67/67/13/569676713.db2.gz	CCDBNCDPGHEJJV-SANMLTNESA-N	1	0	496.623	5.705	40	30		JKEBRO
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1CCC[N+]2(C)CCCC[C@H]12	ZINC000070670204	569695595	/nfs/dbraw/zinc/69/55/95/569695595.db2.gz	CSBFMGIPKLOZLJ-VXLAJHQFSA-N	1	0	450.772	8.200	40	30		JKEBRO
CC[NH+](CC)CCN1C(=O)/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)S/C1=N\c1ccc(OC)cc1	ZINC000100604191	569765402	/nfs/dbraw/zinc/76/54/02/569765402.db2.gz	GRWCSHLMMBJFNK-DBSKITMISA-N	1	0	488.997	5.203	40	30		JKEBRO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+][C@@H](Cc4ccccc4)[C@@H]4CCOC(C)(C)C4)[C@H]3C[C@@H]12	ZINC000038555868	569805288	/nfs/dbraw/zinc/80/52/88/569805288.db2.gz	RMMPWNARLUDWQX-XKFOUBDBSA-N	1	0	465.678	5.707	40	30		JKEBRO
Cc1ccc(C(=O)/C=C2\Nc3c4ccccc4oc(=O)c3N=C2NC23CC4CC(CC(C4)C2)C3)cc1	ZINC000102952252	569829802	/nfs/dbraw/zinc/82/98/02/569829802.db2.gz	BDKLWACFUMBWGM-QRVIBDJDSA-N	1	0	479.580	5.882	40	30		JKEBRO
CCCCCCCCCCCCNC(=O)c1ccc[n+](Cc2ccc(Cl)c(Cl)c2)c1	ZINC000104131067	569841733	/nfs/dbraw/zinc/84/17/33/569841733.db2.gz	FMUMKUZCTGPKDD-UHFFFAOYSA-O	1	0	450.474	6.980	40	30		JKEBRO
CCCCCCCCCCCCCCCC(=O)N(c1ccc(N)cc1)[C@@H](C)CCC[NH+](CC)CC	ZINC000104152023	569842149	/nfs/dbraw/zinc/84/21/49/569842149.db2.gz	POBNZPSYGGCKCI-NDEPHWFRSA-N	1	0	487.817	8.594	40	30		JKEBRO
CCCCCCCCCCCCCCCCCC[n+]1cn(C)cc1C[C@H]1COC(=O)[C@H]1CC	ZINC000104167984	569842384	/nfs/dbraw/zinc/84/23/84/569842384.db2.gz	ZRCFGAHXKPBART-XCZPVHLTSA-N	1	0	461.755	7.316	40	30		JKEBRO
CCCCCCCCCCCCCCCCCC[n+]1cn(C)cc1C[C@@H]1COC(=O)[C@H]1CC	ZINC000104167979	569842423	/nfs/dbraw/zinc/84/24/23/569842423.db2.gz	ZRCFGAHXKPBART-IAPPQJPRSA-N	1	0	461.755	7.316	40	30		JKEBRO
C[N+](C)(C)c1ccc(/C=C2/c3ccccc3-c3ccc(/N=C\c4ccc([N+](=O)[O-])cc4)cc32)cc1	ZINC000104335625	569845142	/nfs/dbraw/zinc/84/51/42/569845142.db2.gz	QVJDKNOFDJJJOE-IEYHAUSNSA-N	1	0	460.557	7.111	40	30		JKEBRO
CC(=O)C1=CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)CC[NH+]5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000118918545	569863392	/nfs/dbraw/zinc/86/33/92/569863392.db2.gz	GFSADSWYLWESJW-RXSZULPSSA-N	1	0	453.667	5.862	40	30		JKEBRO
CC[N+](CC)(CC(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C)CC(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C	ZINC000217383039	569879970	/nfs/dbraw/zinc/87/99/70/569879970.db2.gz	MFUCFIXJPGPRBR-BYXLSNQDSA-N	1	0	462.695	5.359	40	30		JKEBRO
Cc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cccc(C(F)(F)F)c2)c(C)n1-c1cc[nH+]cc1	ZINC000409293925	570194698	/nfs/dbraw/zinc/19/46/98/570194698.db2.gz	MIXNYZUQVGWDOA-UHFFFAOYSA-N	1	0	487.485	5.767	40	30		JKEBRO