smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CC[N@@H+](CCCN1C=Cc2cc(OC)c(OC)cc2CC1=O)CCc1ccc(Cl)cc1	ZINC000026403830	563027746	/nfs/dbraw/zinc/02/77/46/563027746.db2.gz	MBTJEQZOJYGUMH-UHFFFAOYSA-N	1	1	454.998	4.833	1	30		JJEFMO
COc1ccccc1-c1ccc(-c2ccc(Oc3ccc(C(C)=O)cc3)cc2)n1C=C(O)NC(N)=[NH2+]	ZINC000029039678	563091188	/nfs/dbraw/zinc/09/11/88/563091188.db2.gz	RIZAWQSLXMCRIW-UHFFFAOYSA-N	1	1	482.540	4.626	1	30		JJEFMO
COc1ccc(-c2ccc(-c3ccc(Oc4ccc(C(C)=O)cc4)cc3)n2C=C(O)NC(N)=[NH2+])cc1	ZINC000029040006	563091284	/nfs/dbraw/zinc/09/12/84/563091284.db2.gz	MHSOHJXWBXGXIF-UHFFFAOYSA-N	1	1	482.540	4.626	1	30		JJEFMO
CC(C)C[C@H](C(=O)NCC#N)c1cccc(-c2cccc(-c3csc(N4CC[NH+](C)CC4)n3)c2)c1	ZINC000034802551	563116104	/nfs/dbraw/zinc/11/61/04/563116104.db2.gz	HLFQRRCBSFVYFQ-VWLOTQADSA-N	1	1	487.673	4.998	1	30		JJEFMO
CCCCCCCCCCCC[N@@H+](CCO)C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21	ZINC000044086587	563171717	/nfs/dbraw/zinc/17/17/17/563171717.db2.gz	PODYERAUEIVLNB-OYTPZHDJSA-N	1	1	471.679	4.598	1	30		JJEFMO
COc1ccc2nccc(C(=O)NC3CCC(CC[N@H+]4CCc5cc(C#N)ccc5C4)CC3)c2c1	ZINC000045202599	563178919	/nfs/dbraw/zinc/17/89/19/563178919.db2.gz	GNLPROZBEKMPKU-UHFFFAOYSA-N	1	1	468.601	4.852	1	30		JJEFMO
N#Cc1ccc2c(c1)CC[N@H+](CCC1CCC(NC(=O)c3cc4cccc([N+](=O)[O-])c4[nH]3)CC1)C2	ZINC000045229075	563180656	/nfs/dbraw/zinc/18/06/56/563180656.db2.gz	BPMUWSUKSIVDKG-UHFFFAOYSA-N	1	1	471.561	4.685	1	30		JJEFMO
CN1CCN(c2cc[nH+]c3ccc(NC(=O)Nc4ccc(-c5ccncc5)c(C#N)c4)cc32)CC1	ZINC000045229420	563180784	/nfs/dbraw/zinc/18/07/84/563180784.db2.gz	UREUCXKBRZBXJU-UHFFFAOYSA-N	1	1	463.545	4.564	1	30		JJEFMO
COc1cc(Nc2c(C#N)cnc3cc(OCCC[NH+]4CCOCC4)c(OC)cc32)c(Cl)cc1C	ZINC000013470115	562965346	/nfs/dbraw/zinc/96/53/46/562965346.db2.gz	DCIXGXIYPVJPIL-UHFFFAOYSA-N	1	1	496.995	4.930	1	30		JJEFMO
N#Cc1cccc([C@@]23C[C@@H]2C[C@H](N(CC[N@@H+]2CC[C@@H](O)C2)C(=O)Nc2ccc(F)c(Cl)c2)CC3)c1	ZINC000013641334	562980050	/nfs/dbraw/zinc/98/00/50/562980050.db2.gz	KJGRXEJUJKUECU-PGTSUSQTSA-N	1	1	497.014	4.762	1	30		JJEFMO
[NH2+]=C(NCCC[C@@H](Nc1cc[nH+]c2cc(Cl)ccc12)C(=O)[O-])Nc1ccnc2cc(Cl)ccc21	ZINC000027724408	563050358	/nfs/dbraw/zinc/05/03/58/563050358.db2.gz	JQSSJZBPIMPNDL-HXUWFJFHSA-N	1	1	497.386	4.971	1	30		JJEFMO
O=C(C=NNc1ccc(Cl)nn1)NCCCCCCCNc1cc[nH+]c2cc(Cl)ccc12	ZINC000028380295	563062934	/nfs/dbraw/zinc/06/29/34/563062934.db2.gz	RIFIRDWQYLANTK-RWPZCVJISA-N	1	1	474.396	4.908	1	30		JJEFMO
N#Cc1ccc(-n2cc(C(=O)Nc3ccc4c(c3)CC[N@@H+](C3CCC3)CC4)c(C(F)(F)F)n2)cc1	ZINC000045169078	563174059	/nfs/dbraw/zinc/17/40/59/563174059.db2.gz	RECVOCQCQJAPPA-UHFFFAOYSA-N	1	1	479.506	4.968	1	30		JJEFMO
C=CCNC(=O)c1ccc2c(c1)[NH+]=C(C[C@H](C)c1ccccc1)N(CCCN1CCCC1=O)C2	ZINC000045322842	563188677	/nfs/dbraw/zinc/18/86/77/563188677.db2.gz	SGUQLSWUOXPURT-NRFANRHFSA-N	1	1	458.606	4.654	1	30		JJEFMO
COCCCn1c2ccc(C[N@@H+](C)C3CCCCC3)cc2nc1NC(=O)c1ccc(C#N)cc1	ZINC000045497074	563195938	/nfs/dbraw/zinc/19/59/38/563195938.db2.gz	HOWZJLASEFUNIW-UHFFFAOYSA-N	1	1	459.594	4.961	1	30		JJEFMO
CCCCCCC[N@H+]1CC[C@@H](NC(=O)Nc2ccnc3ccc(OC)cc32)[C@H](C(=O)OCC)C1	ZINC000049918165	563204728	/nfs/dbraw/zinc/20/47/28/563204728.db2.gz	UNXDPGZTKYMSFS-ZJSXRUAMSA-N	1	1	470.614	4.589	1	30		JJEFMO
C=CCNc1nc(NCC=C)nc(NC2CC[NH+](CC(c3ccccc3)c3ccccc3)CC2)n1	ZINC000013650777	562981533	/nfs/dbraw/zinc/98/15/33/562981533.db2.gz	WFAMAEDEGSELJF-UHFFFAOYSA-N	1	1	469.637	4.776	1	30		JJEFMO
C=CCN1C[C@H](C)[N@@H+]([C@@H](c2ccc(C(=O)N3CCCCC3)cc2)c2cccc(OC)c2)C[C@H]1C	ZINC000019360885	563014820	/nfs/dbraw/zinc/01/48/20/563014820.db2.gz	ZMVFPDSYCFNQEK-IWHLBADBSA-N	1	1	461.650	4.991	1	30		JJEFMO
C=CC[N@@H+]1C[C@H](C)N([C@@H](c2ccc(C(=O)N3CCCCC3)cc2)c2cccc(OC)c2)C[C@H]1C	ZINC000019360885	563014822	/nfs/dbraw/zinc/01/48/22/563014822.db2.gz	ZMVFPDSYCFNQEK-IWHLBADBSA-N	1	1	461.650	4.991	1	30		JJEFMO
C=CC[N@H+]1C[C@H](C)N([C@@H](c2ccc(C(=O)N3CCCCC3)cc2)c2cccc(OC)c2)C[C@H]1C	ZINC000019360885	563014826	/nfs/dbraw/zinc/01/48/26/563014826.db2.gz	ZMVFPDSYCFNQEK-IWHLBADBSA-N	1	1	461.650	4.991	1	30		JJEFMO
N#Cc1ccc2c(c1)[C@@H]1C[N@@H+](CCCCNC(=O)c3ccc(-c4ccccc4)cc3)C[C@@H]1CO2	ZINC000026174219	563023553	/nfs/dbraw/zinc/02/35/53/563023553.db2.gz	QQJHRQZZCNYDMX-XNMGPUDCSA-N	1	1	451.570	4.843	1	30		JJEFMO
COc1ccc([C@H]2C[N@H+](C)Cc3cc(OCCCN4CCN(c5ccc(C#N)cc5)CC4)ccc32)cc1	ZINC000028818135	563080081	/nfs/dbraw/zinc/08/00/81/563080081.db2.gz	LTHPEUUEWQVVRQ-WJOKGBTCSA-N	1	1	496.655	4.735	1	30		JJEFMO
COc1ccc([C@H]2C[N@@H+](C)Cc3cc(OCCCN4CCN(c5ccc(C#N)cc5)CC4)ccc32)cc1	ZINC000028818135	563080082	/nfs/dbraw/zinc/08/00/82/563080082.db2.gz	LTHPEUUEWQVVRQ-WJOKGBTCSA-N	1	1	496.655	4.735	1	30		JJEFMO
CC(=O)c1ccc(Oc2ccc(-c3ccc(-c4ccc(F)cc4)n3C=C(O)NC(N)=[NH2+])cc2)cc1	ZINC000029039964	563091271	/nfs/dbraw/zinc/09/12/71/563091271.db2.gz	FKMTUIBDSLQQEC-UHFFFAOYSA-N	1	1	470.504	4.756	1	30		JJEFMO
COc1ccc([C@](C#N)(CCC[N@@H+](C)CC2=c3ccccc3=C[C@H]3C=CC=C[C@H]23)C(C)C)cc1OC	ZINC000038159414	563133038	/nfs/dbraw/zinc/13/30/38/563133038.db2.gz	FFGLLAROOBSLKL-MUZLBZEFSA-N	1	1	482.668	4.837	1	30		JJEFMO
Cc1ccc(NC(=O)c2ccc(C[N@H+]3CCCN(Cc4cccc(C#N)c4)CC3)cc2)cc1F	ZINC000045168084	563173541	/nfs/dbraw/zinc/17/35/41/563173541.db2.gz	KQQHADKKLCJVNG-UHFFFAOYSA-N	1	1	456.565	4.966	1	30		JJEFMO
Cc1ccc(NC(=O)c2ccc(CN3CCC[N@H+](Cc4cccc(C#N)c4)CC3)cc2)cc1F	ZINC000045168084	563173543	/nfs/dbraw/zinc/17/35/43/563173543.db2.gz	KQQHADKKLCJVNG-UHFFFAOYSA-N	1	1	456.565	4.966	1	30		JJEFMO
Cc1ccc(NC(=O)c2ccc(CN3CCC[N@@H+](Cc4cccc(C#N)c4)CC3)cc2)cc1F	ZINC000045168084	563173545	/nfs/dbraw/zinc/17/35/45/563173545.db2.gz	KQQHADKKLCJVNG-UHFFFAOYSA-N	1	1	456.565	4.966	1	30		JJEFMO
COc1ccc(-c2cccc(NC(=O)c3ccc(C#N)cc3)c2)cc1CN1CCC[N@@H+](C)CC1	ZINC000045186835	563174200	/nfs/dbraw/zinc/17/42/00/563174200.db2.gz	VUYVUNLQCAKMLQ-UHFFFAOYSA-N	1	1	454.574	4.624	1	30		JJEFMO
COc1ccc(-c2cccc(NC(=O)c3ccc(C#N)cc3)c2)cc1C[N@@H+]1CCCN(C)CC1	ZINC000045186835	563174202	/nfs/dbraw/zinc/17/42/02/563174202.db2.gz	VUYVUNLQCAKMLQ-UHFFFAOYSA-N	1	1	454.574	4.624	1	30		JJEFMO
COc1ccc(-c2cccc(NC(=O)c3ccc(C#N)cc3)c2)cc1C[N@H+]1CCCN(C)CC1	ZINC000045186835	563174203	/nfs/dbraw/zinc/17/42/03/563174203.db2.gz	VUYVUNLQCAKMLQ-UHFFFAOYSA-N	1	1	454.574	4.624	1	30		JJEFMO
N#Cc1ccc2c(c1)C[N@@H+](C1CCC(NC(=O)C3=Cc4cc(Cl)ccc4OC3)CC1)CCC2	ZINC000045193357	563176650	/nfs/dbraw/zinc/17/66/50/563176650.db2.gz	KGUHKCQLGOAOGS-UHFFFAOYSA-N	1	1	461.993	4.863	1	30		JJEFMO
CC(=O)c1cccc2[nH]c(C(=O)NC3CCC(CC[N@H+]4CCc5ccc(C#N)cc5C4)CC3)cc21	ZINC000045227999	563180304	/nfs/dbraw/zinc/18/03/04/563180304.db2.gz	NZFDHIDYTCWAJV-UHFFFAOYSA-N	1	1	468.601	4.979	1	30		JJEFMO
COc1cc(Nc2c(C#N)cnc3cc(OCCC[NH+]4CCOCC4)c(OC)cc32)c(C)cc1C	ZINC000013470114	562965301	/nfs/dbraw/zinc/96/53/01/562965301.db2.gz	HMQAQKDHRMARNF-UHFFFAOYSA-N	1	1	476.577	4.585	1	30		JJEFMO
CC[N@@H+](C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2ccsc2)c1	ZINC000028764154	563078473	/nfs/dbraw/zinc/07/84/73/563078473.db2.gz	HHIRODMBGMDYOP-VQHVLOKHSA-N	1	1	474.692	4.875	1	30		JJEFMO
COc1cccc(-c2ccc(-c3ccc(Oc4ccc(C(C)=O)cc4)cc3)n2C=C(O)NC(N)=[NH2+])c1	ZINC000029039752	563091184	/nfs/dbraw/zinc/09/11/84/563091184.db2.gz	TVSYGONVTNSMAU-UHFFFAOYSA-N	1	1	482.540	4.626	1	30		JJEFMO
C[NH+](C)Cc1cccc(NC(=O)c2nc(-c3ccc4c(c3)CC/C4=N\O)c(-c3ccncc3)[nH]2)c1	ZINC000040403702	563139777	/nfs/dbraw/zinc/13/97/77/563139777.db2.gz	FSDXZCDFNZFDQL-AWSUPERCSA-N	1	1	466.545	4.577	1	30		JJEFMO
Cc1cc2c(cc1OCCC[NH+]1CCOCC1)ncc(C#N)c2Nc1nc2ccccc2s1	ZINC000040940603	563158971	/nfs/dbraw/zinc/15/89/71/563158971.db2.gz	ZUWINFKFSSETPQ-UHFFFAOYSA-N	1	1	459.575	4.869	1	30		JJEFMO
COc1ccc2cc(C(=O)NC3CCC(CC[N@H+]4CCc5cc(C#N)ccc5C4)CC3)[nH]c2c1	ZINC000045228276	563180385	/nfs/dbraw/zinc/18/03/85/563180385.db2.gz	PIJHOKKNKPATKI-UHFFFAOYSA-N	1	1	456.590	4.785	1	30		JJEFMO
[NH3+]CCCCCN=C1Nc2ccccc2[C@H](CC(=O)NCc2ccccc2)N1c1ccccc1	ZINC000045337463	563190553	/nfs/dbraw/zinc/19/05/53/563190553.db2.gz	VWVALUBNUMXGMA-SANMLTNESA-N	1	1	455.606	4.851	1	30		JJEFMO
CC(=O)c1cccc2cc(C(=O)NC3CCC(CC[N@H+]4CCc5ccc(C#N)cc5C4)CC3)[nH]c21	ZINC000045338355	563190752	/nfs/dbraw/zinc/19/07/52/563190752.db2.gz	KMTNDVMPMIDUOC-UHFFFAOYSA-N	1	1	468.601	4.979	1	30		JJEFMO
Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1ccc(C[NH+]2CCN(CCO)CC2)cc1	ZINC000049034645	563198453	/nfs/dbraw/zinc/19/84/53/563198453.db2.gz	OFAWVNTWBAYIQM-VOTSOKGWSA-N	1	1	492.627	4.767	1	30		JJEFMO
Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1cccc(C[NH+]2CCN(CCO)CC2)c1	ZINC000049088870	563201722	/nfs/dbraw/zinc/20/17/22/563201722.db2.gz	JPINQKLMVKTGTL-AATRIKPKSA-N	1	1	492.627	4.767	1	30		JJEFMO
N#Cc1ccc2c(c1)[C@H]1C[N@@H+](CCCCNC(=O)c3ccc(-c4ccccc4)cc3)C[C@@H]1CO2	ZINC000003941217	562930403	/nfs/dbraw/zinc/93/04/03/562930403.db2.gz	QQJHRQZZCNYDMX-VPUSJEBWSA-N	1	1	451.570	4.843	1	30	in-vitro	JJEFMO
N#Cc1ccc(Cn2cncc2C[N@@H+](CCc2ccccc2)[C@H]2CCN(Cc3ccccc3)C2=O)cc1	ZINC000013863880	563003653	/nfs/dbraw/zinc/00/36/53/563003653.db2.gz	NGWHQWBIMKMHDC-PMERELPUSA-N	1	1	489.623	4.649	1	30		JJEFMO
N#Cc1ccc(Cn2cncc2C[N@H+](CCc2ccccc2)[C@H]2CCN(Cc3ccccc3)C2=O)cc1	ZINC000013863880	563003654	/nfs/dbraw/zinc/00/36/54/563003654.db2.gz	NGWHQWBIMKMHDC-PMERELPUSA-N	1	1	489.623	4.649	1	30		JJEFMO
CC(=O)c1ccc(C(=O)Nc2ccc(CC[N@H+]3C[C@@H]4COc5ccc(C#N)cc5[C@@H]4C3)cc2)cc1	ZINC000026182366	563023859	/nfs/dbraw/zinc/02/38/59/563023859.db2.gz	NUDYAYZOUXPCOQ-SHQCIBLASA-N	1	1	465.553	4.664	1	30		JJEFMO
[NH2+]=C(NCCC[C@H](Nc1cc[nH+]c2cc(Cl)ccc12)C(=O)[O-])Nc1ccnc2cc(Cl)ccc21	ZINC000027724414	563050328	/nfs/dbraw/zinc/05/03/28/563050328.db2.gz	JQSSJZBPIMPNDL-FQEVSTJZSA-N	1	1	497.386	4.971	1	30		JJEFMO
C=CC[N@H+](C)CCN1c2ccc(Cl)cc2S[C@@H](c2ccc(OC)cc2)[C@@H](OC(C)=O)C1=O	ZINC000027734057	563050775	/nfs/dbraw/zinc/05/07/75/563050775.db2.gz	OVNZBUBAWDBPKW-PKTZIBPZSA-N	1	1	475.010	4.578	1	30		JJEFMO
C=CC[N@H+](C)CCN1c2ccc(Cl)cc2S[C@H](c2ccc(OC)cc2)[C@H](OC(C)=O)C1=O	ZINC000040720241	563147569	/nfs/dbraw/zinc/14/75/69/563147569.db2.gz	OVNZBUBAWDBPKW-XZOQPEGZSA-N	1	1	475.010	4.578	1	30		JJEFMO
Cc1ccccc1/C=C1\CN(C)C[C@@]2(C1=O)[C@@H](c1ccccc1C)C[N@@H+](C)[C@]21c2ccccc2NC1=O	ZINC000040863779	563150703	/nfs/dbraw/zinc/15/07/03/563150703.db2.gz	FZKFEVNLPLZRKX-WPMCYZOZSA-N	1	1	491.635	4.765	1	30		JJEFMO
N#Cc1cccc([C@]23C[C@H]2C[C@H](N(CC[N@@H+]2CC[C@@H](O)C2)C(=O)Nc2ccc(F)c(Cl)c2)CC3)c1	ZINC000013641331	562980125	/nfs/dbraw/zinc/98/01/25/562980125.db2.gz	KJGRXEJUJKUECU-POHGFMBCSA-N	1	1	497.014	4.762	1	30		JJEFMO
CC(=O)c1ccc(Oc2ccc(-c3ccc(-c4cccc(F)c4)n3C=C(O)NC(N)=[NH2+])cc2)cc1	ZINC000029039717	563091148	/nfs/dbraw/zinc/09/11/48/563091148.db2.gz	FTVUQYFEDAMKHD-UHFFFAOYSA-N	1	1	470.504	4.756	1	30		JJEFMO
COCCCn1c2ccc(C[N@@H+](C)CC3CCCC3)cc2nc1NC(=O)c1ccc(C#N)cc1	ZINC000045497994	563196208	/nfs/dbraw/zinc/19/62/08/563196208.db2.gz	CUVHEFLIOFIFMD-UHFFFAOYSA-N	1	1	459.594	4.819	1	30		JJEFMO
CCCCCCC[N@H+]1CC[C@H](NC(=O)Nc2ccnc3ccc(OC)cc32)[C@H](C(=O)OCC)C1	ZINC000049918164	563204710	/nfs/dbraw/zinc/20/47/10/563204710.db2.gz	UNXDPGZTKYMSFS-QPPBQGQZSA-N	1	1	470.614	4.589	1	30		JJEFMO
Cc1[nH+]cc([C@H](OCc2c(-c3cccc(Cl)c3)cc(C#N)c(=O)n2C)c2ccc(C#N)cc2)n1C	ZINC000013587402	562977191	/nfs/dbraw/zinc/97/71/91/562977191.db2.gz	JGXPXXUUXXPAIZ-AREMUKBSSA-N	1	1	483.959	4.797	1	30		JJEFMO
Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(Cn3c[nH+]cc3Cn3ccc(C#N)c3)ccc21	ZINC000014955821	563007547	/nfs/dbraw/zinc/00/75/47/563007547.db2.gz	CXXIJFIKGRRAOQ-UHFFFAOYSA-N	1	1	453.933	4.825	1	30		JJEFMO
C=CCN1C[C@H](C)[N@@H+]([C@H](c2ccc(C(=O)N3CCCCC3)cc2)c2cccc(OC)c2)C[C@H]1C	ZINC000022938784	563019358	/nfs/dbraw/zinc/01/93/58/563019358.db2.gz	ZMVFPDSYCFNQEK-AWVRMFGXSA-N	1	1	461.650	4.991	1	30		JJEFMO
C=CC[N@@H+]1C[C@H](C)N([C@H](c2ccc(C(=O)N3CCCCC3)cc2)c2cccc(OC)c2)C[C@H]1C	ZINC000022938784	563019359	/nfs/dbraw/zinc/01/93/59/563019359.db2.gz	ZMVFPDSYCFNQEK-AWVRMFGXSA-N	1	1	461.650	4.991	1	30		JJEFMO
C=CC[N@H+]1C[C@H](C)N([C@H](c2ccc(C(=O)N3CCCCC3)cc2)c2cccc(OC)c2)C[C@H]1C	ZINC000022938784	563019360	/nfs/dbraw/zinc/01/93/60/563019360.db2.gz	ZMVFPDSYCFNQEK-AWVRMFGXSA-N	1	1	461.650	4.991	1	30		JJEFMO
CN(/N=C/C(=O)NCCCCCCCNc1cc[nH+]c2cc(Cl)ccc12)c1ncccc1[N+](=O)[O-]	ZINC000028376099	563062744	/nfs/dbraw/zinc/06/27/44/563062744.db2.gz	AIDNMUXRACJKRG-OCSSWDANSA-N	1	1	497.987	4.792	1	30		JJEFMO
COc1ccc(C(=O)/C=C/c2cc(-c3cccc(CO)c3)ccc2N2CC[NH+](C)CC2)c(F)c1	ZINC000028471510	563065424	/nfs/dbraw/zinc/06/54/24/563065424.db2.gz	XQBALLMJIULXGO-YRNVUSSQSA-N	1	1	460.549	4.642	1	30		JJEFMO
CC[N@@H+](C/C=C/C#CC(C)(C)C)Cc1cccc(OCCNS(=O)(=O)c2cccs2)c1	ZINC000028763824	563078524	/nfs/dbraw/zinc/07/85/24/563078524.db2.gz	KGMBJTRITPWSKL-SOFGYWHQSA-N	1	1	460.665	4.533	1	30		JJEFMO
CC[N@@H+](C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2ccc(F)cc2)c1	ZINC000028764587	563078592	/nfs/dbraw/zinc/07/85/92/563078592.db2.gz	XDFWDJPJGAWZIE-VQHVLOKHSA-N	1	1	486.653	4.953	1	30		JJEFMO
Cc1cnn(-c2cccc(C(=O)NC3CCC(CC[N@H+]4CCc5ccc(C#N)cc5CC4)CC3)c2)c1	ZINC000045202221	563178559	/nfs/dbraw/zinc/17/85/59/563178559.db2.gz	YVQVXUDSRPLCHN-UHFFFAOYSA-N	1	1	481.644	4.832	1	30		JJEFMO
N#Cc1ccc2c(c1)[C@@H]1C[N@@H+](CCCCNC(=O)c3ccc(-c4ccccc4)cc3)C[C@H]1CO2	ZINC000002007089	562924459	/nfs/dbraw/zinc/92/44/59/562924459.db2.gz	QQJHRQZZCNYDMX-AHKZPQOWSA-N	1	1	451.570	4.843	1	30		JJEFMO
COc1ccc(Cl)c(Nc2c(C#N)cnc3cc(OCCC[NH+]4CCOCC4)c(OC)cc32)c1	ZINC000013470112	562965311	/nfs/dbraw/zinc/96/53/11/562965311.db2.gz	GJTWFSFZLIOXFD-UHFFFAOYSA-N	1	1	482.968	4.622	1	30		JJEFMO
C=CCNc1nc(NCC=C)nc(N2CCC([N@@H+](C)CC(c3ccccc3)c3ccccc3)CC2)n1	ZINC000013650732	562981345	/nfs/dbraw/zinc/98/13/45/562981345.db2.gz	JITLJVSXNQMZIW-UHFFFAOYSA-N	1	1	483.664	4.800	1	30		JJEFMO
CCN(CC)CC(=O)Nc1nc2cc3nc(NC(=O)C[NH+](CC)CC)sc3c(OC)c2s1	ZINC000027182491	563040799	/nfs/dbraw/zinc/04/07/99/563040799.db2.gz	MWSHUMGVAPZFAV-UHFFFAOYSA-N	1	1	478.644	4.774	1	30		JJEFMO
N#Cc1cccc([C@@]23C[C@@H]2C[C@H](N(CC[N@@H+]2CC[C@@H](O)C2)C(=O)Nc2cccc(Cl)c2)CC3)c1	ZINC000028649947	563073811	/nfs/dbraw/zinc/07/38/11/563073811.db2.gz	FIACUTGZZZOABV-SLFPBUGXSA-N	1	1	479.024	4.623	1	30		JJEFMO
C=CCNC(=O)c1ccc2c(c1)[NH+]=C(C[C@@H](C)c1ccccc1)N(CCCN1CCCC1=O)C2	ZINC000045322845	563188650	/nfs/dbraw/zinc/18/86/50/563188650.db2.gz	SGUQLSWUOXPURT-OAQYLSRUSA-N	1	1	458.606	4.654	1	30		JJEFMO
C[C@@H]1CCC[C@H](C)[N@@H+]1CCCCCN1c2ccccc2O[C@@H](c2ccc(/C(N)=N\O)cc2)C1=O	ZINC000013834497	563001083	/nfs/dbraw/zinc/00/10/83/563001083.db2.gz	KXHZDNSGEHMLAL-DFIYOIEZSA-N	1	1	464.610	4.681	1	30		JJEFMO
CCN(CC)CC(=O)Nc1nc2cc3nc(NC(=O)C[NH+](CC)CC)sc3c([N+](=O)[O-])c2s1	ZINC000027182953	563040736	/nfs/dbraw/zinc/04/07/36/563040736.db2.gz	UFVRRPZKUSRMFO-UHFFFAOYSA-N	1	1	493.615	4.674	1	30		JJEFMO
C=CC[C@@H]1CC(=O)N(c2ccccc2C(=O)OC[C@@H]2CCC[N@@H+](CCCc3ccccc3)C2)C1=O	ZINC000027194773	563041108	/nfs/dbraw/zinc/04/11/08/563041108.db2.gz	WSTAGFAPGFWRIL-DNQXCXABSA-N	1	1	474.601	4.644	1	30		JJEFMO
Cc1ccc2c(cccc2-c2nnc(SCCC[N@H+]3C[C@@H]4C[C@]4(c4ccc(C#N)cc4)C3)n2C)n1	ZINC000049090008	563202050	/nfs/dbraw/zinc/20/20/50/563202050.db2.gz	CLLQEXUCEWAACY-RBISFHTESA-N	1	1	480.641	4.966	1	30		JJEFMO
Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(Cn3c[nH+]cc3Cc3ccc(C#N)cc3)cnc21	ZINC000014955776	563007537	/nfs/dbraw/zinc/00/75/37/563007537.db2.gz	FJDHSLHUXADWNR-UHFFFAOYSA-N	1	1	465.944	4.961	1	30		JJEFMO
COc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1OCCC[NH+]1CCOCC1	ZINC000026732477	563034237	/nfs/dbraw/zinc/03/42/37/563034237.db2.gz	OPYYYPKXOUKXEH-UHFFFAOYSA-N	1	1	470.932	4.752	1	30		JJEFMO
O=c1c2cc(Cl)ccc2[n-]c2c1C(=[NH+]CC[NH2+]CCO)C[C@@H](c1ccc(Cl)cc1Cl)C2	ZINC000027086420	563039180	/nfs/dbraw/zinc/03/91/80/563039180.db2.gz	BQRNZUQVTMBOGG-STQNMOQZSA-N	1	1	478.807	4.589	1	30		JJEFMO
C[NH+]1CCN(c2ccc3c(c2)Cc2c-3n[nH]c2-c2csc(C#CCOc3ccccc3)c2)CC1	ZINC000028642614	563073032	/nfs/dbraw/zinc/07/30/32/563073032.db2.gz	FFBGHFCQJSJHIX-UHFFFAOYSA-N	1	1	466.610	4.892	1	30		JJEFMO
COc1ccc([C@@H]2C[N@H+](C)Cc3cc(OCCCN4CCN(c5ccc(C#N)cc5)CC4)ccc32)cc1	ZINC000028818133	563079987	/nfs/dbraw/zinc/07/99/87/563079987.db2.gz	LTHPEUUEWQVVRQ-HKBQPEDESA-N	1	1	496.655	4.735	1	30		JJEFMO
COc1ccc([C@@H]2C[N@@H+](C)Cc3cc(OCCCN4CCN(c5ccc(C#N)cc5)CC4)ccc32)cc1	ZINC000028818133	563079988	/nfs/dbraw/zinc/07/99/88/563079988.db2.gz	LTHPEUUEWQVVRQ-HKBQPEDESA-N	1	1	496.655	4.735	1	30		JJEFMO
CC(=O)c1ccc(Oc2ccc(-c3ccc(-c4ccccc4)n3C=C(O)NC(N)=[NH2+])cc2)cc1	ZINC000029039624	563091153	/nfs/dbraw/zinc/09/11/53/563091153.db2.gz	IMZKKDZIBMFNTR-UHFFFAOYSA-N	1	1	452.514	4.617	1	30		JJEFMO
CCN(CC)C(=O)c1ccc(/C(=N/c2ccccc2C(F)(F)F)N2CC[NH+](CCOC)CC2)cc1	ZINC000029414357	563103566	/nfs/dbraw/zinc/10/35/66/563103566.db2.gz	VWVYYGDLCBLWGA-KRUMMXJUSA-N	1	1	490.570	4.530	1	30		JJEFMO
C[N@H+](CCC(=O)N1CCN(c2ccccc2C#N)CC1)CCC1c2ccccc2-c2ccccc21	ZINC000040421597	563141669	/nfs/dbraw/zinc/14/16/69/563141669.db2.gz	KOCSWEVXAKGSRA-UHFFFAOYSA-N	1	1	464.613	4.731	1	30		JJEFMO
COc1ccc(-c2ccc(NC(=O)c3cccc(C#N)c3)cc2)cc1CN1CCC[N@@H+](C)CC1	ZINC000045195289	563177368	/nfs/dbraw/zinc/17/73/68/563177368.db2.gz	SMPHCRYVJFEHEP-UHFFFAOYSA-N	1	1	454.574	4.624	1	30		JJEFMO
COc1ccc(-c2ccc(NC(=O)c3cccc(C#N)c3)cc2)cc1C[N@@H+]1CCCN(C)CC1	ZINC000045195289	563177369	/nfs/dbraw/zinc/17/73/69/563177369.db2.gz	SMPHCRYVJFEHEP-UHFFFAOYSA-N	1	1	454.574	4.624	1	30		JJEFMO
COc1ccc(-c2ccc(NC(=O)c3cccc(C#N)c3)cc2)cc1C[N@H+]1CCCN(C)CC1	ZINC000045195289	563177370	/nfs/dbraw/zinc/17/73/70/563177370.db2.gz	SMPHCRYVJFEHEP-UHFFFAOYSA-N	1	1	454.574	4.624	1	30		JJEFMO
CCCCCCCCNc1ccc2c3c1cccc3C(=O)N(CCC[NH+]1CCN(C)CC1)C2=O	ZINC000049761900	563203338	/nfs/dbraw/zinc/20/33/38/563203338.db2.gz	RUWNNODZIUATCP-UHFFFAOYSA-N	1	1	464.654	4.846	1	30		JJEFMO
Cc1cc(-c2ccc3c(c2)CC[N@@H+](CCCSc2nnc(-c4ccc(C#N)cc4)n2C)CC3)no1	ZINC000001552774	562921298	/nfs/dbraw/zinc/92/12/98/562921298.db2.gz	FEQJNVMOFHFOGP-UHFFFAOYSA-N	1	1	484.629	4.900	1	30		JJEFMO
C/C(CCN1CCCCc2[nH+]c(C)c(C)cc21)=N\O[C@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1	ZINC000008582347	562939631	/nfs/dbraw/zinc/93/96/31/562939631.db2.gz	OQRFYDOAQDEDPP-OKTMYDMMSA-N	1	1	490.652	4.753	3	30		JJEFMO
C[C@@H]1CCC[C@H](C)[N@@H+]1CCCCCN1c2ccccc2O[C@@H](c2cccc(/C(N)=N/O)c2)C1=O	ZINC000013834503	563001085	/nfs/dbraw/zinc/00/10/85/563001085.db2.gz	GBNBQTSYMGOUTA-DFIYOIEZSA-N	1	1	464.610	4.681	1	30		JJEFMO
Cc1cc(NN=CC(=O)NCCCCCCCNc2cc[nH+]c3cc(Cl)ccc23)nc(C)n1	ZINC000028369644	563062282	/nfs/dbraw/zinc/06/22/82/563062282.db2.gz	LEIQIJUDLJXFKJ-MUFRIFMGSA-N	1	1	468.005	4.872	1	30		JJEFMO
CC[N@@H+](C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2cccs2)c1	ZINC000028763716	563078519	/nfs/dbraw/zinc/07/85/19/563078519.db2.gz	NEIYCJCCYGTVNA-VQHVLOKHSA-N	1	1	474.692	4.875	1	30	in-vitro	JJEFMO
COc1ccc([C@](C#N)(CCC[N@@H+](C)CC2=c3ccccc3=C[C@@H]3C=CC=C[C@H]23)C(C)C)cc1OC	ZINC000029399390	563102403	/nfs/dbraw/zinc/10/24/03/563102403.db2.gz	FFGLLAROOBSLKL-FUJBFKHSSA-N	1	1	482.668	4.837	1	30		JJEFMO
N#Cc1ccc(-c2ccc(OC[C@@H](O)C[N@H+]3CCCN(Cc4cccc(O)c4Cl)CC3)cc2)cc1	ZINC000045189280	563175219	/nfs/dbraw/zinc/17/52/19/563175219.db2.gz	MHSBGPPDPVSUPT-VWLOTQADSA-N	1	1	492.019	4.532	1	30		JJEFMO
[NH3+]CCCCCN=C1Nc2ccccc2[C@@H](CC(=O)NCc2ccccc2)N1c1ccccc1	ZINC000045337461	563190490	/nfs/dbraw/zinc/19/04/90/563190490.db2.gz	VWVALUBNUMXGMA-AREMUKBSSA-N	1	1	455.606	4.851	1	30		JJEFMO
CCCCCCCC(O)=CC(=O)CCc1cc(OC)c(O)c([C@H]2c3cc[nH+]c(N)c3CC[C@@H]2CO)c1	ZINC000085631641	560067750	/nfs/dbraw/zinc/06/77/50/560067750.db2.gz	WZAJMVHWZWIFTH-NFQMXDRXSA-N	1	1	496.648	4.886	1	30	biogenic,in-vitro	JJEFMO
C=C[C@H]1C[N@@H+]2CC[C@]3(c4ccc(O)cc4NC3=O)[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CCN1C	ZINC000031501108	563108392	/nfs/dbraw/zinc/10/83/92/563108392.db2.gz	YAXAQXBFDAJGGS-OOPXJOFBSA-N	1	1	482.628	4.579	1	30		JJEFMO
Cc1ccc(/C=C2\CN(C)C[C@@]3(C2=O)[C@@H](c2ccc(C)cc2)C[N@@H+](C)[C@]32c3ccccc3NC2=O)cc1	ZINC000040395668	563139274	/nfs/dbraw/zinc/13/92/74/563139274.db2.gz	GPMWWERZJYJEOP-ROADIDSGSA-N	1	1	491.635	4.765	1	30		JJEFMO
CCCCCCCCC[N@H+]1CCC[C@@H]1CNC(=O)c1cc(Cl)cc2c1OCC(=O)N2C	ZINC000043504091	563170207	/nfs/dbraw/zinc/17/02/07/563170207.db2.gz	YZVZOJQCZLMJMC-LJQANCHMSA-N	1	1	450.023	4.640	1	30		JJEFMO
CCCCCCCCC[N@H+]1CCC[C@H]1CNC(=O)c1cc(Cl)cc2c1OCC(=O)N2C	ZINC000044182117	563171874	/nfs/dbraw/zinc/17/18/74/563171874.db2.gz	YZVZOJQCZLMJMC-IBGZPJMESA-N	1	1	450.023	4.640	1	30		JJEFMO
CCCCCCC[N@H+]1CC[C@@H](NC(=O)Nc2ccnc3ccc(OC)cc32)[C@@H](C(=O)OCC)C1	ZINC000058589949	563208043	/nfs/dbraw/zinc/20/80/43/563208043.db2.gz	UNXDPGZTKYMSFS-XUZZJYLKSA-N	1	1	470.614	4.589	1	30		JJEFMO
C=CC[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)Cc1cc(-c2ccc(Cl)cc2)cnc1[C@@H]3O5	ZINC000013559693	562975024	/nfs/dbraw/zinc/97/50/24/562975024.db2.gz	GIOSDNMGKPCMPH-CSZVXOJQSA-N	1	1	472.972	4.583	1	30		JJEFMO
Cc1[nH+]cc(CNc2ccc(S(=O)(=O)c3ccccc3)c(C)c2)n1Cc1ccc(C#N)cc1	ZINC000026985097	563038684	/nfs/dbraw/zinc/03/86/84/563038684.db2.gz	BUKGDCHDYIJODA-UHFFFAOYSA-N	1	1	456.571	4.865	1	30		JJEFMO
CC[N@@H+](C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2ccc(C#N)cc2)c1	ZINC000028765280	563078618	/nfs/dbraw/zinc/07/86/18/563078618.db2.gz	RWRMOIQSIDNSRB-VQHVLOKHSA-N	1	1	493.673	4.685	1	30		JJEFMO
Cc1[nH+]cc([C@@H](OCc2c(-c3cccc(Cl)c3)cc(C#N)c(=O)n2C)c2ccc(C#N)cc2)n1C	ZINC000013587401	562977185	/nfs/dbraw/zinc/97/71/85/562977185.db2.gz	JGXPXXUUXXPAIZ-SANMLTNESA-N	1	1	483.959	4.797	1	30		JJEFMO
O=c1c2cc(Cl)ccc2[n-]c2c1C(=[NH+]CC[NH2+]CCO)C[C@H](c1ccc(Cl)cc1Cl)C2	ZINC000027086427	563039247	/nfs/dbraw/zinc/03/92/47/563039247.db2.gz	BQRNZUQVTMBOGG-KWJSLSDFSA-N	1	1	478.807	4.589	1	30		JJEFMO
C=CC[N@H+](C)CCN1c2ccc(Cl)cc2S[C@H](c2ccc(OC)cc2)[C@@H](OC(C)=O)C1=O	ZINC000027734065	563050767	/nfs/dbraw/zinc/05/07/67/563050767.db2.gz	OVNZBUBAWDBPKW-DHIUTWEWSA-N	1	1	475.010	4.578	1	30		JJEFMO
N#Cc1cccc([C@@]23C[C@@H]2[C@H](N(CCC[N@@H+]2CC[C@@H](O)C2)C(=O)Nc2ccc(F)c(Cl)c2)CC3)c1	ZINC000028825130	563082142	/nfs/dbraw/zinc/08/21/42/563082142.db2.gz	GTXFLGILGMSDEP-IZJWWWMRSA-N	1	1	497.014	4.762	1	30		JJEFMO
N#Cc1ccc2cc(C(=O)NCCCC[NH+]3CCN(c4cccc(Cl)c4Cl)CC3)[nH]c2c1	ZINC000038942111	563135797	/nfs/dbraw/zinc/13/57/97/563135797.db2.gz	AUBVMUJWPOHAEW-UHFFFAOYSA-N	1	1	470.404	4.679	1	30		JJEFMO
C=CC[N@H+](C)CCN1c2ccc(Cl)cc2S[C@@H](c2ccc(OC)cc2)[C@H](OC(C)=O)C1=O	ZINC000040720239	563147553	/nfs/dbraw/zinc/14/75/53/563147553.db2.gz	OVNZBUBAWDBPKW-GOTSBHOMSA-N	1	1	475.010	4.578	1	30		JJEFMO
Cc1cc2[nH]ccc2cc1Nc1c(C#N)cncc1-c1ccc(OCC[NH+]2CCN(C)CC2)cc1	ZINC000040875532	563152322	/nfs/dbraw/zinc/15/23/22/563152322.db2.gz	UOHOMVNTUXAPFC-UHFFFAOYSA-N	1	1	466.589	4.780	1	30		JJEFMO
COc1ccc(-c2cccc(NC(=O)c3cccc(C#N)c3)c2)cc1CN1CCC[N@@H+](C)CC1	ZINC000045334777	563189634	/nfs/dbraw/zinc/18/96/34/563189634.db2.gz	YVIMVGWNHDOXIK-UHFFFAOYSA-N	1	1	454.574	4.624	1	30		JJEFMO
COc1ccc(-c2cccc(NC(=O)c3cccc(C#N)c3)c2)cc1C[N@@H+]1CCCN(C)CC1	ZINC000045334777	563189635	/nfs/dbraw/zinc/18/96/35/563189635.db2.gz	YVIMVGWNHDOXIK-UHFFFAOYSA-N	1	1	454.574	4.624	1	30		JJEFMO
COc1ccc(-c2cccc(NC(=O)c3cccc(C#N)c3)c2)cc1C[N@H+]1CCCN(C)CC1	ZINC000045334777	563189636	/nfs/dbraw/zinc/18/96/36/563189636.db2.gz	YVIMVGWNHDOXIK-UHFFFAOYSA-N	1	1	454.574	4.624	1	30		JJEFMO
COc1ccc(/C=N\n2c(C)nc3c4ccccc4[nH]c3c2=O)cc1C[N@H+]1CCCC(C)(C)C1	ZINC000015979103	523460441	/nfs/dbraw/zinc/46/04/41/523460441.db2.gz	HHTCHYVNZVXWES-MBTHVWNTSA-N	1	1	457.578	4.699	1	30		JJEFMO
CCC[C@H](CCCO)CCCC(=O)C=C(O)C=Cc1cc(OC)c(O)cc1Cc1ccc(N)[nH+]c1	ZINC000085630713	560068067	/nfs/dbraw/zinc/06/80/67/560068067.db2.gz	ZMFMNCBOCWFFAA-SGWGQVFISA-N	1	1	482.621	4.869	1	30	biogenic,in-vitro	JJEFMO
N#CCC[NH2+]CCN(CCN(C(=O)Nc1ccccc1)c1ccccc1)C(=O)Nc1ccccc1	ZINC000005922485	562935740	/nfs/dbraw/zinc/93/57/40/562935740.db2.gz	PULIUBGECBSXJE-UHFFFAOYSA-N	1	1	470.577	4.762	1	30		JJEFMO
COc1cc(Nc2c(C#N)cnc3cc(OCCC[NH+]4CCOCC4)c(OC)cc32)c(C)cc1Cl	ZINC000013470113	562965295	/nfs/dbraw/zinc/96/52/95/562965295.db2.gz	YZLLDEHDOHFUOU-UHFFFAOYSA-N	1	1	496.995	4.930	1	30		JJEFMO
CC(=O)c1ccc(C(=O)Nc2ccc(CC[N@@H+]3C[C@H]4c5cc(C#N)ccc5OC[C@@H]4C3)cc2)cc1	ZINC000026182370	563023879	/nfs/dbraw/zinc/02/38/79/563023879.db2.gz	NUDYAYZOUXPCOQ-RPLLCQBOSA-N	1	1	465.553	4.664	1	30		JJEFMO
CN1C/C(=C\c2ccccc2)C(=O)[C@]2(C1)[C@@H](c1ccccc1)[C@@H]1CCC[N@H+]1[C@]21c2ccccc2NC1=O	ZINC000040879109	563152764	/nfs/dbraw/zinc/15/27/64/563152764.db2.gz	SVUCGCRWJFEINI-JPFFEORUSA-N	1	1	489.619	4.680	1	30		JJEFMO
Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1-c1ccc(OCC[NH+]2CCN(C)CC2)cc1	ZINC000040891505	563152989	/nfs/dbraw/zinc/15/29/89/563152989.db2.gz	LTGPAFCQBMWTBC-UHFFFAOYSA-N	1	1	466.589	4.780	1	30		JJEFMO
Cc1nc2cc(C=CC(=O)NC3CCC(CC[N@H+]4CCc5ccc(C#N)cc5CC4)CC3)ccc2[nH]1	ZINC000045193641	563176737	/nfs/dbraw/zinc/17/67/37/563176737.db2.gz	HPYBNWLYXCWDPG-IZZDOVSWSA-N	1	1	481.644	4.922	1	30		JJEFMO
Cc1nc2ccc(C=CC(=O)NC3CCC(CC[N@@H+]4CCc5ccc(C#N)cc5CC4)CC3)cc2[nH]1	ZINC000045193641	563176738	/nfs/dbraw/zinc/17/67/38/563176738.db2.gz	HPYBNWLYXCWDPG-IZZDOVSWSA-N	1	1	481.644	4.922	1	30		JJEFMO
Cc1nc2ccc(C=CC(=O)NC3CCC(CC[N@H+]4CCc5ccc(C#N)cc5CC4)CC3)cc2[nH]1	ZINC000045193641	563176739	/nfs/dbraw/zinc/17/67/39/563176739.db2.gz	HPYBNWLYXCWDPG-IZZDOVSWSA-N	1	1	481.644	4.922	1	30		JJEFMO
COc1ccc(-c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)cc1CN1CCC[N@@H+](C)CC1	ZINC000045321871	563188348	/nfs/dbraw/zinc/18/83/48/563188348.db2.gz	DJEOIICQEZLACZ-UHFFFAOYSA-N	1	1	454.574	4.624	1	30		JJEFMO
COc1ccc(-c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)cc1C[N@@H+]1CCCN(C)CC1	ZINC000045321871	563188350	/nfs/dbraw/zinc/18/83/50/563188350.db2.gz	DJEOIICQEZLACZ-UHFFFAOYSA-N	1	1	454.574	4.624	1	30		JJEFMO
COc1ccc(-c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)cc1C[N@H+]1CCCN(C)CC1	ZINC000045321871	563188352	/nfs/dbraw/zinc/18/83/52/563188352.db2.gz	DJEOIICQEZLACZ-UHFFFAOYSA-N	1	1	454.574	4.624	1	30		JJEFMO
C/C(CCN1CCCCc2[nH+]c(C)c(C)cc21)=N\O[C@@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1	ZINC000003965256	562931236	/nfs/dbraw/zinc/93/12/36/562931236.db2.gz	OQRFYDOAQDEDPP-RROQMOBYSA-N	1	1	490.652	4.753	3	30		JJEFMO
COc1cc(Nc2c(C#N)cnc3cc4c(cc32)ncn4CC[NH+]2CCOCC2)c(C)cc1Cl	ZINC000013818547	562997017	/nfs/dbraw/zinc/99/70/17/562997017.db2.gz	FIWABDXXOFQUGQ-UHFFFAOYSA-N	1	1	476.968	4.502	1	30		JJEFMO
C=CC[C@H]1CC(=O)N(c2ccccc2C(=O)OC[C@H]2CCC[N@@H+](CCCc3ccccc3)C2)C1=O	ZINC000027194782	563041143	/nfs/dbraw/zinc/04/11/43/563041143.db2.gz	WSTAGFAPGFWRIL-ZEQRLZLVSA-N	1	1	474.601	4.644	1	30		JJEFMO
Cc1cc(C)cc(NC(=O)N(CC[N@H+]2CC[C@@H](O)C2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)c1	ZINC000028649837	563073668	/nfs/dbraw/zinc/07/36/68/563073668.db2.gz	QHDWECHIZQEQSB-ZAUBLBLQSA-N	1	1	472.633	4.586	1	30		JJEFMO
CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2cccc(-c3csc(N4CC[NH+](C)CC4)n3)c2)c1	ZINC000034802552	563116118	/nfs/dbraw/zinc/11/61/18/563116118.db2.gz	HLFQRRCBSFVYFQ-RUZDIDTESA-N	1	1	487.673	4.998	1	30		JJEFMO
CC(C)C[N@H+]1C[C@@H](c2ccc(C#N)cc2)[C@]2(C1)C(=O)N(c1cc(Cl)cc(Cl)c1)C(=O)N2C	ZINC000037858958	563130990	/nfs/dbraw/zinc/13/09/90/563130990.db2.gz	UNSPTWPYUISLGN-XUZZJYLKSA-N	1	1	471.388	4.758	1	30		JJEFMO