smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCCCCCCOc1cccc(C(=O)Nc2ccc(C(=O)OCC[N+](C)(CC)CC)cc2)c1	ZINC000095858623	717140002	/nfs/dbraw/zinc/14/00/02/717140002.db2.gz	CTERWELFPTYLSR-UHFFFAOYSA-O	1	0	483.673	6.321	10	30		JKEERO
CCCCCCCCOc1ccccc1C(=O)Nc1ccccc1C(=O)OCC[N+](C)(CC)CC	ZINC000095858625	717140212	/nfs/dbraw/zinc/14/02/12/717140212.db2.gz	HOHXXXZOXMHDRK-UHFFFAOYSA-O	1	0	483.673	6.321	10	30		JKEERO
CCCCCCCCCCCCCCCCCC[N+](Cc1ccccc1)(C[C@H](C)O)C[C@H](C)O	ZINC000111404625	717148023	/nfs/dbraw/zinc/14/80/23/717148023.db2.gz	DYZQCQMBVQIASR-KYJUHHDHSA-N	1	0	476.810	8.027	10	30		JKEERO
CCCCCCCCCCCCCCCCCC[N+](C)(CCOCCO)CCOCCO	ZINC000100307533	717143028	/nfs/dbraw/zinc/14/30/28/717143028.db2.gz	QNFGNLKWSGXDNE-UHFFFAOYSA-N	1	0	460.764	5.712	10	30		JKEERO
CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)Cc1ccc(Cl)cc1	ZINC000111896296	717148645	/nfs/dbraw/zinc/14/86/45/717148645.db2.gz	DJRYMHSSTCKQFI-UHFFFAOYSA-O	1	0	494.228	8.684	10	30		JKEERO
CCCCCCCCCCCCCCCC/C=C/[N+](Cc1ccccc1)(C[C@@H](C)O)C[C@@H](C)O	ZINC000111883020	717148710	/nfs/dbraw/zinc/14/87/10/717148710.db2.gz	QDRZPEGBLXQMPF-HGDGAQOJSA-N	1	0	474.794	8.150	10	30		JKEERO
C=C[C@@H]1C[N@+]2(Cc3c4ccccc4cc4ccccc43)CC[C@H]1C[C@@H]2Cc1cccc2ccccc21	ZINC000256437224	717177143	/nfs/dbraw/zinc/17/71/43/717177143.db2.gz	JNGYZNIKXLUCOS-VMLWRPQUSA-N	1	0	468.664	8.300	10	30		JKEERO
C=C[C@@H]1C[N@+]2(Cc3c4ccccc4cc4ccccc43)CC[C@H]1C[C@H]2[C@@H](O)c1cccc2ccccc21	ZINC000263584547	717179764	/nfs/dbraw/zinc/17/97/64/717179764.db2.gz	WGGMWRGACZTVBL-DMLNZXIZSA-N	1	0	484.663	7.791	10	30		JKEERO
Cc1cnc(Nc2ccc(OCC[NH+]3CCCC3)cc2)nc1-c1cc2cc(C#N)ccc2s1	ZINC000059239758	195395532	/nfs/dbraw/zinc/39/55/32/195395532.db2.gz	NPGZGZLGHDFUJI-UHFFFAOYSA-N	1	0	455.587	5.757	10	30		JKEERO
C=C(C)C[N@@H+](CC)Cc1ccc2c(n1)sc(C(=O)OC)c2NC(=O)c1ccccc1Cl	ZINC000012247521	518599811	/nfs/dbraw/zinc/59/98/11/518599811.db2.gz	GQJHACRSQUVAHQ-UHFFFAOYSA-N	1	0	457.983	5.387	10	30		JKEERO
CC(C)(O)C#Cc1ccc(C[NH+]2CCC(c3nc(-c4cccnc4)ncc3-c3ccccc3)CC2)cc1	ZINC000012167238	519330704	/nfs/dbraw/zinc/33/07/04/519330704.db2.gz	ZOYRRMLWFSSUCO-UHFFFAOYSA-N	1	0	488.635	5.708	10	30		JKEERO
COC(=O)C(C)(C)c1ccc(C#CCC[NH+]2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1	ZINC000022008615	522802313	/nfs/dbraw/zinc/80/23/13/522802313.db2.gz	DKWKEPIGDFDPRT-UHFFFAOYSA-N	1	0	495.663	5.527	10	30		JKEERO
C=CC/[NH+]=C(/SCC(=O)c1ccc([N+](=O)[O-])cc1)N(CCc1ccccc1)Cc1ccccc1	ZINC000020160808	555676986	/nfs/dbraw/zinc/67/69/86/555676986.db2.gz	ZYFXQFRVKDVUTM-BYYHNAKLSA-N	1	0	473.598	5.798	10	30		JKEERO
CC(C)(Cc1ccc(Oc2ncccc2C#N)cc1)[NH2+]C[C@H](O)COc1ccccc1-c1cccs1	ZINC000011686640	562957455	/nfs/dbraw/zinc/95/74/55/562957455.db2.gz	WIKLBKJBYSBYLL-QHCPKHFHSA-N	1	0	499.636	5.825	10	30	in-man	JKEERO
C[C@@H]1CCCC[C@@H]1[N@H+](C)C1CCN(CCCNC(=O)C=Cc2cccc(C(F)(F)F)c2)CC1	ZINC000034145478	563112258	/nfs/dbraw/zinc/11/22/58/563112258.db2.gz	BRZHXABSYVVAHO-KMBCGOSBSA-N	1	0	465.604	6.040	10	30		JKEERO
C=CCOC(=O)Oc1cccc(/C(=C(\CC)c2ccccc2)c2ccc(OCC[NH+](C)C)cc2)c1	ZINC000065734161	569676516	/nfs/dbraw/zinc/67/65/16/569676516.db2.gz	URCDUFVDCWHPCW-ZQHSETAFSA-N	1	0	471.597	6.698	10	30	in-vitro	JKEERO
CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)Cc1ccccc1	ZINC000111405074	717148167	/nfs/dbraw/zinc/14/81/67/717148167.db2.gz	AAXROMSFDUILLW-UHFFFAOYSA-O	1	0	459.783	8.031	10	30		JKEERO
C=C(C)C(=O)OCC[N+](CC)(CC)C[C@@H](O)COCCCCCCCCCCCCCC	ZINC000111902263	717148961	/nfs/dbraw/zinc/14/89/61/717148961.db2.gz	JFDVJXJOUANJSE-AREMUKBSSA-N	1	0	456.732	6.041	10	30		JKEERO
CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)Cc1ccc(Cl)cc1Cl	ZINC000100336499	717143011	/nfs/dbraw/zinc/14/30/11/717143011.db2.gz	QKWNLPOBOSLJPX-UHFFFAOYSA-O	1	0	472.565	7.777	10	30		JKEERO
CCCCCCCCCCC[N+](C)(C)CC/C=C1\c2ccccc2Sc2ccc(Cl)cc21	ZINC000103574555	717146915	/nfs/dbraw/zinc/14/69/15/717146915.db2.gz	HLWMCPSTLLDCQY-KOEQRZSOSA-N	1	0	471.174	9.234	10	30		JKEERO
C=CCO[C@H](c1ccnc2ccccc21)[C@@H]1C[C@H]2CC[N@+]1(Cc1ccc(F)c(F)c1F)C[C@H]2CC	ZINC000257351473	717178095	/nfs/dbraw/zinc/17/80/95/717178095.db2.gz	FHYMRKTXOAFUQZ-HFAQSLJRSA-N	1	0	481.582	6.731	10	30		JKEERO
CCCCCCC[NH2+]Cc1cc(Br)c(OCc2ccccc2)c(Br)c1	ZINC000102554235	130204996	/nfs/dbraw/zinc/20/49/96/130204996.db2.gz	OGTSQNAHKQWJRE-UHFFFAOYSA-N	1	0	469.261	6.851	10	30		JKEERO
C=CCO[C@H](c1ccnc2ccccc21)[C@H]1C[C@H]2CC[N+]1(Cc1ccc(F)c(F)c1F)C[C@H]2CC	ZINC000091361940	519000185	/nfs/dbraw/zinc/00/01/85/519000185.db2.gz	FHYMRKTXOAFUQZ-CONKROBASA-N	1	0	481.582	6.731	10	30		JKEERO
CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)C[n+]1cc(-c2ccc(Br)cc2)n2c1CCCCC2	ZINC000035026022	519825790	/nfs/dbraw/zinc/82/57/90/519825790.db2.gz	LWHDTQMIRKYSLX-ZFJSRUIDSA-N	1	0	488.490	5.936	10	30		JKEERO
NC(=CC(=O)[C@@H](Cc1ccccc1)[NH+](Cc1ccccc1)Cc1ccccc1)Cc1ccccc1	ZINC000022008444	526800287	/nfs/dbraw/zinc/80/02/87/526800287.db2.gz	IVYLNCUETJNNJU-DNJOKGOWSA-N	1	0	460.621	5.955	10	30		JKEERO
CCCCCCCC/C=C\CCCCCCCC(=O)NCCC[N+](C)(C)Cc1ccccc1	ZINC000111413436	717148046	/nfs/dbraw/zinc/14/80/46/717148046.db2.gz	PAYUBZIERONRLF-QXMHVHEDSA-O	1	0	457.767	7.807	10	30		JKEERO
CCCCCCCOc1ccccc1NC(=O)OCC[N+]1(CCCCCCC)CCCCC1	ZINC000095681360	717139586	/nfs/dbraw/zinc/13/95/86/717139586.db2.gz	SSUHJKSAFFUBKP-UHFFFAOYSA-O	1	0	461.711	7.555	10	30		JKEERO
CCCCCCCCCCCCCCCCCC[N@+](Cc1ccccc1)(C[C@@H](C)O)C[C@H](C)O	ZINC000256088981	717176066	/nfs/dbraw/zinc/17/60/66/717176066.db2.gz	DYZQCQMBVQIASR-OZBHPTMISA-N	1	0	476.810	8.027	10	30		JKEERO
C=CCO[C@H](c1ccnc2ccccc21)[C@@H]1C[C@H]2CC[N@+]1(Cc1ccc(F)c(F)c1F)C[C@@H]2CC	ZINC000257351471	717177915	/nfs/dbraw/zinc/17/79/15/717177915.db2.gz	FHYMRKTXOAFUQZ-DLSQVXGOSA-N	1	0	481.582	6.731	10	30		JKEERO
C=C[C@@H]1C[N@+]2(Cc3c4ccccc4cc4ccccc43)CC[C@H]1C[C@H]2[C@H](O)c1cccc2ccccc21	ZINC000263584549	717179837	/nfs/dbraw/zinc/17/98/37/717179837.db2.gz	WGGMWRGACZTVBL-NCLDKNIHSA-N	1	0	484.663	7.791	10	30		JKEERO
CCCC[N@@+]1(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=CN=C1	ZINC000306146344	717181772	/nfs/dbraw/zinc/18/17/72/717181772.db2.gz	FWBHKEIRVRDVAN-SSEXGKCCSA-N	1	0	471.281	6.245	10	30		JKEERO
CC[C@](C#N)(c1ccccc1)c1ccc(N[N+](=O)c2ccc([C@](C#N)(CC)c3ccccc3)cc2)cc1	ZINC000004287931	194386984	/nfs/dbraw/zinc/38/69/84/194386984.db2.gz	HROQGZDWKDTDTB-YFSOMFHASA-N	1	0	484.603	8.052	10	30		JKEERO
CCCCCCCC[NH2+]Cc1cc(Br)c(OCc2ccccc2)c(Br)c1	ZINC000102553687	130204557	/nfs/dbraw/zinc/20/45/57/130204557.db2.gz	FCGNKUHSUNGBBY-UHFFFAOYSA-N	1	0	483.288	7.241	10	30		JKEERO
CCCCCCC[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)c(Cl)c2)c(OC)c1	ZINC000102556044	130206041	/nfs/dbraw/zinc/20/60/41/130206041.db2.gz	UEQJRQYAAMWGLB-UHFFFAOYSA-N	1	0	489.281	7.404	10	30		JKEERO
CCCCCCCC[NH2+]Cc1cc(Br)c(OCc2ccc(C)cc2)c(OCC)c1	ZINC000102556971	130206315	/nfs/dbraw/zinc/20/63/15/130206315.db2.gz	PRBYSLMDAGYUOD-UHFFFAOYSA-N	1	0	462.472	7.185	10	30		JKEERO
CCCCCCCCCCCC1=[N+](Cc2ccc(C(C)(C)C)cc2)CCc2cc(F)ccc21	ZINC000072399902	519986833	/nfs/dbraw/zinc/98/68/33/519986833.db2.gz	WQEKAMHLNYYFTQ-UHFFFAOYSA-N	1	0	450.706	8.602	10	30	in-vitro	JKEERO
C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C(=O)C(NC(=O)c5ccccc5)=CC[C@]4(C)[C@H]3CC[C@]12C)[NH+](C)C	ZINC000013529638	526026364	/nfs/dbraw/zinc/02/63/64/526026364.db2.gz	ZMAOKPMWBVUQPK-IWDJEAQTSA-N	1	0	462.678	5.698	10	30	biogenic	JKEERO
COc1ccc(C2=C(C(=O)c3ccc(OCC[NH+]4CCCC4)cc3)c3ccccc3CC2)cc1	ZINC000000608118	562918746	/nfs/dbraw/zinc/91/87/46/562918746.db2.gz	IHGLINDYFMDHJG-UHFFFAOYSA-N	1	0	453.582	5.910	10	30	in-man	JKEERO
COc1ccc(C#Cc2ccccc2)c(CC[C@@H](C)[N@H+](C)CCc2ccc(OC)c(OC)c2)c1	ZINC000027723903	563050360	/nfs/dbraw/zinc/05/03/60/563050360.db2.gz	HQDXNTRZJRNPLD-HSZRJFAPSA-N	1	0	457.614	5.608	10	30		JKEERO
C=CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccc(F)cc1)C(C)C	ZINC000036346708	569770564	/nfs/dbraw/zinc/77/05/64/569770564.db2.gz	TWISJSZYNBNHRE-HSZRJFAPSA-N	1	0	471.548	5.025	10	30		JKEERO
C=CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccc(F)cc1)C(C)C	ZINC000036346707	569770667	/nfs/dbraw/zinc/77/06/67/569770667.db2.gz	TWISJSZYNBNHRE-QHCPKHFHSA-N	1	0	471.548	5.025	10	30		JKEERO
Cc1ccccc1[C@@](C#N)(CCC[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1)C(C)C	ZINC000038802226	569807893	/nfs/dbraw/zinc/80/78/93/569807893.db2.gz	VIYDOKCTHNBKSO-JGCGQSQUSA-N	1	0	465.685	6.600	10	30		JKEERO
CCCCCCCCOc1ccc(C(=O)Nc2ccc(C(=O)OCC[N+](C)(CC)CC)cc2)cc1	ZINC000095858622	717140228	/nfs/dbraw/zinc/14/02/28/717140228.db2.gz	XQSHJVHJXQFFTM-UHFFFAOYSA-O	1	0	483.673	6.321	10	30		JKEERO
CCCCCCCCCCCCCCCCCC[C@H]1CC(=O)N(CCC[N+](C)(C)C)C1=O	ZINC000111900772	717148990	/nfs/dbraw/zinc/14/89/90/717148990.db2.gz	MPOPEQJRIXSVCO-SANMLTNESA-N	1	0	451.760	7.109	10	30		JKEERO
CCCCCCCCCCCCCCCC/C=C/[N@+](Cc1ccccc1)(C[C@@H](C)O)C[C@H](C)O	ZINC000585669837	717184656	/nfs/dbraw/zinc/18/46/56/717184656.db2.gz	QDRZPEGBLXQMPF-XYCPCMFQSA-N	1	0	474.794	8.150	10	30		JKEERO
C=C[C@@H]1C[N@+]2(Cc3c4ccccc4cc4ccccc43)CC[C@H]1C[C@@H]2[C@@H](O)c1cccc2ccccc21	ZINC000263584548	717179727	/nfs/dbraw/zinc/17/97/27/717179727.db2.gz	WGGMWRGACZTVBL-MNMUIEAOSA-N	1	0	484.663	7.791	10	30		JKEERO
CCCC[N@+]1(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=CN=C1	ZINC000306146343	717181795	/nfs/dbraw/zinc/18/17/95/717181795.db2.gz	FWBHKEIRVRDVAN-PMERELPUSA-N	1	0	471.281	6.245	10	30		JKEERO
COc1cc2c(cc1OCc1ccccc1)C(=O)/C(=C\C1CC[NH+](Cc3ccccc3)CC1)C2	ZINC000022050351	523053493	/nfs/dbraw/zinc/05/34/93/523053493.db2.gz	WFVLOAOZVBVDEA-QQXSKIMKSA-N	1	0	453.582	5.852	10	30		JKEERO
COc1cc2c(cc1OCc1ccccc1)C/C(=C/C1CC[NH+](Cc3ccccc3)CC1)C2=O	ZINC000022050341	523054503	/nfs/dbraw/zinc/05/45/03/523054503.db2.gz	DTOJSAUUVSMJBP-QQXSKIMKSA-N	1	0	453.582	5.852	10	30	in-vitro	JKEERO
Cc1ccc(N2C(=O)C3(CCCCC3)[C@@H](N3CCOCC3)/C2=N\c2c(C)cc(C)cc2C)cc1	ZINC000015729260	524918078	/nfs/dbraw/zinc/91/80/78/524918078.db2.gz	ZAOPMBJDWWQLFF-MMZFVREHSA-N	1	0	459.634	5.648	10	30		JKEERO
CCC(=O)n1c2ccccc2n(C2CC[NH+](CCC(C#N)(c3ccccc3)c3ccccc3)CC2)c1=O	ZINC000004215004	562932753	/nfs/dbraw/zinc/93/27/53/562932753.db2.gz	FLKWNFFCSSJANB-UHFFFAOYSA-N	1	0	492.623	5.390	10	30	in-man	JKEERO
Cc1ccccc1[C@](C#N)(CCC[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1)C(C)C	ZINC000038802225	569807915	/nfs/dbraw/zinc/80/79/15/569807915.db2.gz	VIYDOKCTHNBKSO-YTTGMZPUSA-N	1	0	465.685	6.600	10	30		JKEERO
C=C(C)C(=O)OCC[N+](CC)(CC)C[C@H](O)COCCCCCCCCCCCCCC	ZINC000111902265	717149191	/nfs/dbraw/zinc/14/91/91/717149191.db2.gz	JFDVJXJOUANJSE-SANMLTNESA-N	1	0	456.732	6.041	10	30		JKEERO
C=CCO[C@H](c1ccnc2ccccc21)[C@H]1C[C@H]2CC[N+]1(Cc1ccc(F)c(F)c1F)C[C@@H]2CC	ZINC000091361942	717137977	/nfs/dbraw/zinc/13/79/77/717137977.db2.gz	FHYMRKTXOAFUQZ-KRYJLCJWSA-N	1	0	481.582	6.731	10	30		JKEERO
C=C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2[C@@H](OC(=O)c1ccc(Cl)cc1)c1ccnc2ccc(OC)cc21	ZINC000004016544	194369947	/nfs/dbraw/zinc/36/99/47/194369947.db2.gz	NAQJXLPSNGAHHM-PRUVNFMMSA-N	1	0	462.977	5.691	10	30		JKEERO
C=C(C)n1c2ccccc2n(CCCN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1=O	ZINC000033607410	518649364	/nfs/dbraw/zinc/64/93/64/518649364.db2.gz	ZWSPGJJMVIEYKJ-UHFFFAOYSA-N	1	0	466.629	5.091	10	30		JKEERO
C=C1CC[C@H](OCCC[NH3+])C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)(C)O	ZINC000077301104	518664760	/nfs/dbraw/zinc/66/47/60/518664760.db2.gz	JXYGWTCEEVHERK-QABRARCPSA-N	1	0	469.754	7.129	10	30	in-vitro	JKEERO
C=CCOc1ccccc1C[N@H+]1CC[C@H]2[C@H](CCC(=O)N2Cc2ccc(C(F)(F)F)cc2)C1	ZINC000011910325	519069528	/nfs/dbraw/zinc/06/95/28/519069528.db2.gz	SRYPDDUBTCJZBL-OFNKIYASSA-N	1	0	458.524	5.283	10	30		JKEERO
Cc1cc(/C=[NH+]/N(c2ccccc2)c2ccccc2)ccc1N(Cc1ccccc1)Cc1ccccc1	ZINC000022007836	526093479	/nfs/dbraw/zinc/09/34/79/526093479.db2.gz	QQOZOGAXTACGLB-KVQDIILNSA-N	1	0	481.643	8.374	10	30		JKEERO
CCN(CC)c1ccc(/C=[NH+]\N(c2ccccc2)c2cccc3ccccc32)c(Br)c1	ZINC000095935103	535682018	/nfs/dbraw/zinc/68/20/18/535682018.db2.gz	BWQOPJOHNCAMOY-BRPDVVIDSA-N	1	0	472.430	7.621	10	30		JKEERO
Cc1cc(OCC(=O)ONC(=[NH2+])c2ccc(OCc3ccccc3Cl)cc2)cc(C)c1Cl	ZINC000020352303	555780338	/nfs/dbraw/zinc/78/03/38/555780338.db2.gz	MKUDRBAOFUBNEV-UHFFFAOYSA-N	1	0	473.356	5.432	10	30		JKEERO
CCCCCCCCCC[N+](C)(C)CC/C=C1\c2ccccc2Sc2ccc(Cl)cc21	ZINC000002213495	717094493	/nfs/dbraw/zinc/09/44/93/717094493.db2.gz	WKPFAGPWDYWJJR-LFVJCYFKSA-N	1	0	457.147	8.844	10	30		JKEERO
CCCCCCCCCCCCCCCCCC[N+](Cc1ccccc1)(C[C@@H](C)O)C[C@@H](C)O	ZINC000111404619	717148030	/nfs/dbraw/zinc/14/80/30/717148030.db2.gz	DYZQCQMBVQIASR-LOYHVIPDSA-N	1	0	476.810	8.027	10	30		JKEERO
COc1c2c(cc3c1[C@@H](CC(=O)/C=C/C=C(\C)CCC1=C(C)CCCC1(C)C)[N+](C)(C)CC3)OCO2	ZINC000001762131	717090182	/nfs/dbraw/zinc/09/01/82/717090182.db2.gz	MHEZYHZZFQRPBU-BIBOQHNDSA-N	1	0	494.696	6.866	10	30		JKEERO
COc1ccc(/N=C2/S/C(=C\c3ccc(Cl)cc3)C(=O)N2C[C@@H](c2ccccc2)[NH+](C)C)cc1	ZINC000015979944	523467027	/nfs/dbraw/zinc/46/70/27/523467027.db2.gz	DXICONBHDIVFPD-KQBYAATPSA-N	1	0	492.044	6.256	10	30		JKEERO
Fc1ccc(N2C(=S)C3(CCCCC3)[C@H]([NH+]3CCCCC3)/C2=N\C23CC4CC(CC(C4)C2)C3)cc1	ZINC000033435878	526351962	/nfs/dbraw/zinc/35/19/62/526351962.db2.gz	DDHLLUXHRFIKMH-DHRCNAQLSA-N	1	0	493.736	7.145	10	30		JKEERO
CCCCCCCCOc1ccccc1C(=O)Nc1cccc(C(=O)OCC[N+](C)(CC)CC)c1	ZINC000095858624	717140098	/nfs/dbraw/zinc/14/00/98/717140098.db2.gz	HOFKLJCDCAYGAI-UHFFFAOYSA-O	1	0	483.673	6.321	10	30		JKEERO
CCCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)Cc1cccc2ccccc21	ZINC000103833458	717146949	/nfs/dbraw/zinc/14/69/49/717146949.db2.gz	HSIDAMPUSJRXTN-UHFFFAOYSA-N	1	0	468.746	8.441	10	30		JKEERO
C=C[C@@H]1C[N@+]2(Cc3c4ccccc4cc4ccccc43)CC[C@H]1C[C@H]2Cc1cccc2ccccc21	ZINC000256437219	717177347	/nfs/dbraw/zinc/17/73/47/717177347.db2.gz	JNGYZNIKXLUCOS-QSXOOTKHSA-N	1	0	468.664	8.300	10	30		JKEERO
C=C[C@@H]1C[N@+]2(Cc3c4ccccc4cc4ccccc43)CC[C@H]1C[C@@H]2[C@H](O)c1cccc2ccccc21	ZINC000263584550	717179819	/nfs/dbraw/zinc/17/98/19/717179819.db2.gz	WGGMWRGACZTVBL-VYWXTWLKSA-N	1	0	484.663	7.791	10	30		JKEERO
C=C[C@H]1C[N@+]2(Cc3ccc(C(F)(F)F)cc3)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc21	ZINC000514251000	717183176	/nfs/dbraw/zinc/18/31/76/717183176.db2.gz	SITSZSBBGPBOAT-MGEDNOQSSA-N	1	0	453.528	5.898	10	30		JKEERO
N#CC(c1ccccc1)(c1ccccc1)c1ccc([N+](=O)C(c2ccccc2)c2ccccc2)cc1	ZINC000004287927	194386955	/nfs/dbraw/zinc/38/69/55/194386955.db2.gz	HORHGZZWFKFMJQ-UHFFFAOYSA-N	1	0	464.568	7.224	10	30		JKEERO
CCN(CC)c1ccc(C=CC(=O)NCCN2CCC([N@H+](C)[C@@H]3CCCC[C@@H]3C)CC2)cc1	ZINC000033248033	520881507	/nfs/dbraw/zinc/88/15/07/520881507.db2.gz	GBKLQKWGEDATFZ-IHZWRWDGSA-N	1	0	454.703	5.477	10	30		JKEERO
Cc1cc2c(cc1OCC[NH+]1CCCCC1)ncc(C#N)c2Nc1ccc2nc(N)sc2c1	ZINC000045484716	525611901	/nfs/dbraw/zinc/61/19/01/525611901.db2.gz	HGSBSXZGQZUQQU-UHFFFAOYSA-N	1	0	458.591	5.215	10	30		JKEERO
[NH2+]=C(NOC(=O)COc1ccc(Cl)cc1Cl)c1ccc(OCc2ccc(Cl)cc2)cc1	ZINC000020457916	526808796	/nfs/dbraw/zinc/80/87/96/526808796.db2.gz	DNJWYPSIMRTSHF-UHFFFAOYSA-N	1	0	479.747	5.468	10	30		JKEERO
COc1ccc(C#Cc2ccccc2)c(CC[C@H](C)[N@H+](C)CCc2ccc(OC)c(OC)c2)c1	ZINC000027723910	563050363	/nfs/dbraw/zinc/05/03/63/563050363.db2.gz	HQDXNTRZJRNPLD-QHCPKHFHSA-N	1	0	457.614	5.608	10	30		JKEERO
CCOC(=O)c1occ2cc(N3CC[NH+](CCCCc4c[nH]c5ccc(C#N)cc45)CC3)ccc21	ZINC000095496350	569725303	/nfs/dbraw/zinc/72/53/03/569725303.db2.gz	OJJLERQPJZJOJF-UHFFFAOYSA-N	1	0	470.573	5.107	10	30		JKEERO
CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)NCC[N+](C)(CC)CC)cc1	ZINC000095858626	717140230	/nfs/dbraw/zinc/14/02/30/717140230.db2.gz	RUTLOEGKCHRTMK-UHFFFAOYSA-O	1	0	482.689	5.894	10	30		JKEERO
CCCCCCCCCCCCCCCCCC[C@@H]1CC(=O)N(CCC[N+](C)(C)C)C1=O	ZINC000111900770	717149280	/nfs/dbraw/zinc/14/92/80/717149280.db2.gz	MPOPEQJRIXSVCO-AREMUKBSSA-N	1	0	451.760	7.109	10	30		JKEERO
CCCCCCCCCCCCCCCC/C=C/[N+](Cc1ccccc1)(C[C@H](C)O)C[C@H](C)O	ZINC000145714220	717152909	/nfs/dbraw/zinc/15/29/09/717152909.db2.gz	QDRZPEGBLXQMPF-CZCQNMCQSA-N	1	0	474.794	8.150	10	30		JKEERO
COc1c2c(cc3c1[C@H](CC(=O)/C=C/C=C(\C)CCC1=C(C)CCCC1(C)C)[N+](C)(C)CC3)OCO2	ZINC000254290459	717170753	/nfs/dbraw/zinc/17/07/53/717170753.db2.gz	MHEZYHZZFQRPBU-IXASCTBHSA-N	1	0	494.696	6.866	10	30		JKEERO
CCCCCCCCCCCCCCCC(=O)N[C@H](C[NH+]1CCCC1)[C@H](O)c1ccc(O)cc1	ZINC000043706378	519990269	/nfs/dbraw/zinc/99/02/69/519990269.db2.gz	CLNWNLAQIZVCHW-XRKRLSELSA-N	1	0	474.730	6.488	10	30		JKEERO
CN(C(=O)c1ccnc2ccccc21)C1CCC(CC[N@@H+]2CCc3cc(C#N)ccc3C2)CC1	ZINC000044136493	523954148	/nfs/dbraw/zinc/95/41/48/523954148.db2.gz	FNDGBSHQRNWYHO-UHFFFAOYSA-N	1	0	452.602	5.186	10	30	in-vitro	JKEERO
Cc1cc(F)ccc1[C@H]1C[NH2+]CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	ZINC000003936035	562930154	/nfs/dbraw/zinc/93/01/54/562930154.db2.gz	SBBYBXSFWOLDDG-JLTOFOAXSA-N	1	0	491.451	5.931	10	30	investigational	JKEERO
CCCC[NH+](CCCC)CCCOc1ccc(NC(=Nc2ccccc2)c2ccccc2)cc1	ZINC000027190228	563040951	/nfs/dbraw/zinc/04/09/51/563040951.db2.gz	NLOMHYGAAXBGRI-UHFFFAOYSA-N	1	0	457.662	7.548	10	30		JKEERO
CCCCCCCCCCCCCCCC(=O)N[C@H](C[NH+]1CCCC1)[C@H](O)c1ccccc1	ZINC000051943761	563204733	/nfs/dbraw/zinc/20/47/33/563204733.db2.gz	JWTWRSVTLZQQAI-XRKRLSELSA-N	1	0	458.731	6.782	10	30		JKEERO