smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCC=C1OC(=O)C2=C1CC[C@H]1[C@H]3C=C4C(=O)OC(=CCCC)[C@@]4([C@@H](CCNC(N)=[NH2+])C3)[C@@H]21	ZINC000085571243	560069885	/nfs/dbraw/zinc/06/98/85/560069885.db2.gz	KMSUNHYZEZEGPU-DBRQGTCNSA-N	1	0	465.594	4.017	1	30	biogenic,in-vitro	JIEFRO
N#Cc1ccc(Cn2cncc2C[NH2+][C@H]2Cc3ccccc3CN(c3cc(F)cc(F)c3)C2=O)cc1	ZINC000013589501	562978016	/nfs/dbraw/zinc/97/80/16/562978016.db2.gz	FQELRMKFQZFXCH-MHZLTWQESA-N	1	0	483.522	4.329	1	30		JIEFRO
[NH3+]CCCNC(=S)NCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1	ZINC000013782014	562992312	/nfs/dbraw/zinc/99/23/12/562992312.db2.gz	XTBJQNVPGHEGHF-UHFFFAOYSA-N	1	0	491.286	4.382	1	30		JIEFRO
N#Cc1cccc([C@@]23C[C@@H]2C[C@H](N(CC[N@H+]2CC[C@@H](O)C2)C(=O)Nc2cccc(F)c2)CC3)c1	ZINC000028649807	563073627	/nfs/dbraw/zinc/07/36/27/563073627.db2.gz	QNMUEKMSHUZEJK-SLFPBUGXSA-N	1	0	462.569	4.108	1	30		JIEFRO
COc1cccc(N2C(=O)NC3(CC[NH+](Cc4ccc(-c5cccc(C#N)c5)cc4)CC3)C2=O)c1	ZINC000028704540	563075177	/nfs/dbraw/zinc/07/51/77/563075177.db2.gz	UIFGIQVGOAIGMN-UHFFFAOYSA-N	1	0	466.541	4.325	1	30		JIEFRO
C=C[C@]1(C)C[C@@H](OC(=O)CSC2CC[NH2+]CC2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O	ZINC000029050999	563092998	/nfs/dbraw/zinc/09/29/98/563092998.db2.gz	SFYIAMCXYRXIHH-MLOZCSCMSA-N	1	0	477.711	4.378	1	30	in-vitro	JIEFRO
C[NH+](C)CCCOC(=O)C=CC(=O)Cc1ccc2ncnc(Nc3cccc(Br)c3)c2c1	ZINC000040867235	563151312	/nfs/dbraw/zinc/15/13/12/563151312.db2.gz	GAKXNKLFSIXQKN-CSKARUKUSA-N	1	0	497.393	4.299	1	30		JIEFRO
CC(C)NC(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CC[NH+]3CCC(c4ccccc4)CC3)nn2)O1	ZINC000040935699	563157828	/nfs/dbraw/zinc/15/78/28/563157828.db2.gz	KNICFYRZLFTMMW-SFUJYVBYSA-N	1	0	491.680	4.169	1	30		JIEFRO
Cc1cccc(NC(=O)c2cccc(NC(=O)C[n+]3cccc(C(=O)NCCc4ccccc4)c3)c2)c1	ZINC000049802708	563204086	/nfs/dbraw/zinc/20/40/86/563204086.db2.gz	IZKLKYVZCVKGCB-UHFFFAOYSA-O	1	0	493.587	4.146	1	30		JIEFRO
Cc1ccc(C(=O)Nc2cccc(NC(=O)C[n+]3cccc(C(=O)NCCc4ccccc4)c3)c2)cc1	ZINC000049803488	563204139	/nfs/dbraw/zinc/20/41/39/563204139.db2.gz	CMNCNSZFLFEPPX-UHFFFAOYSA-O	1	0	493.587	4.146	1	30		JIEFRO
N#CC[N+]1(CCOc2ccccc2)CC[C@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1	ZINC000034802177	717124729	/nfs/dbraw/zinc/12/47/29/717124729.db2.gz	ZVKKBJJVVACKPK-AYTRYJACSA-O	1	0	467.593	4.147	1	30		JIEFRO
C[N@+]1(CC(=O)c2ccccc2)CC[C@@H](N2CC(c3ccc(F)cc3)(c3ccc(F)cc3)NC2=O)C1	ZINC000253694569	717168004	/nfs/dbraw/zinc/16/80/04/717168004.db2.gz	BDWGATIFULLOLF-HPMVVLTCSA-O	1	0	476.547	4.335	1	30		JIEFRO
C=CCNc1nc(NCC=C)nc(N2CC[NH+](C3c4ccccc4CCc4ccccc43)CC2)n1	ZINC000013650717	562981230	/nfs/dbraw/zinc/98/12/30/562981230.db2.gz	VTTDHAIARPLXRT-UHFFFAOYSA-N	1	0	467.621	4.078	1	30		JIEFRO
N#CN=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)Nc1cccc2ccccc21	ZINC000027214849	563042212	/nfs/dbraw/zinc/04/22/12/563042212.db2.gz	ZATHFADCCIHSFX-SANMLTNESA-N	1	0	450.546	4.271	1	30		JIEFRO
CC[N@H+](C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2nccs2)c1	ZINC000028764152	563078487	/nfs/dbraw/zinc/07/84/87/563078487.db2.gz	XWPKYRCUPQXEHS-VQHVLOKHSA-N	1	0	475.680	4.270	1	30		JIEFRO
C[NH2+]Cc1cc(C#CCCN2CCN(C(C)C)C(=O)C2)ccc1Oc1ccc(SC)cc1	ZINC000028825166	563082189	/nfs/dbraw/zinc/08/21/89/563082189.db2.gz	UTVHDSOXYJJRDY-UHFFFAOYSA-N	1	0	451.636	4.214	1	30	in-vitro	JIEFRO
CCCCCCCCS(=O)(=O)[C@@](C)(Cc1ccc(OCC[NH+]2CCCCC2)cc1)C(=O)NO	ZINC000034801920	563115846	/nfs/dbraw/zinc/11/58/46/563115846.db2.gz	XGFRXSAFARHCLC-VWLOTQADSA-N	1	0	482.687	4.133	1	30		JIEFRO
N#Cc1ccnc(-c2ccc(C[NH2+]C3CCN(C[C@H]4Cn5c6c4c(F)ccc6ccc5=O)CC3)cc2)c1	ZINC000045303010	563187003	/nfs/dbraw/zinc/18/70/03/563187003.db2.gz	ZQEIJRRRWJMEKH-DEOSSOPVSA-N	1	0	493.586	4.426	1	30		JIEFRO
CCS(=O)(=O)NC1CC[NH+](CC/C=C/c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1	ZINC000045351258	563191856	/nfs/dbraw/zinc/19/18/56/563191856.db2.gz	WGNCBVWINIDEOT-GQCTYLIASA-N	1	0	492.649	4.294	1	30		JIEFRO
Cn1cc(C#N)c2ccc(Nc3ncc(-c4cccc(CNC(=O)OCC[NH+](C)C)c4)o3)cc21	ZINC000049877268	563204463	/nfs/dbraw/zinc/20/44/63/563204463.db2.gz	ATSRQHYDLDAPFT-UHFFFAOYSA-N	1	0	458.522	4.236	1	30		JIEFRO
CC[C@]1(c2cccc(Oc3cc([C@@H]([NH3+])c4cncn4C)ccc3C#N)c2)CCCCN(C)C1=O	ZINC000013523512	562971107	/nfs/dbraw/zinc/97/11/07/562971107.db2.gz	ZFBGYVVVVKZTFW-XNMGPUDCSA-N	1	0	457.578	4.422	1	30		JIEFRO
C=CCNc1nc(NCC=C)nc(N2CCC([NH2+]CC(c3ccccc3)c3ccccc3)CC2)n1	ZINC000013650729	562981275	/nfs/dbraw/zinc/98/12/75/562981275.db2.gz	NGWNJXCJVWAHIT-UHFFFAOYSA-N	1	0	469.637	4.458	1	30		JIEFRO
C=CCNc1nc(NCC=C)nc(N2CCC([NH2+]C[C@H]3c4ccccc4COc4ccccc43)CC2)n1	ZINC000013650748	562981290	/nfs/dbraw/zinc/98/12/90/562981290.db2.gz	ZVRXLOKSPOXZHR-VWLOTQADSA-N	1	0	497.647	4.350	1	30		JIEFRO
CC[NH+](CC)CCOc1ccc(CC[C@H](Cc2cc3ccc(C)cc3oc2=O)C(=O)NO)cc1	ZINC000034851725	563116894	/nfs/dbraw/zinc/11/68/94/563116894.db2.gz	UNOIUBNRWWBQDJ-JOCHJYFZSA-N	1	0	466.578	4.119	1	30		JIEFRO
C=CC[N@@H+](Cc1ccc(C(=O)OCCCC)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	ZINC000043015222	563164484	/nfs/dbraw/zinc/16/44/84/563164484.db2.gz	GZQRCKMUEMAMKJ-AREMUKBSSA-N	1	0	484.547	4.089	1	30		JIEFRO
N#Cc1ccc(N2C(=O)C3(CCC3)N(c3ccc(N4CC[NH2+]CC4)cc3)C2=S)cc1C(F)(F)F	ZINC000049035608	563198724	/nfs/dbraw/zinc/19/87/24/563198724.db2.gz	MCPWISUZXPEGTI-UHFFFAOYSA-N	1	0	485.535	4.047	1	30		JIEFRO
C[NH+](C)C[C@H](O)COc1ccc(Nc2nccc(N(CC#N)c3cc(Cl)ccc3Cl)n2)cc1	ZINC000013538049	562972866	/nfs/dbraw/zinc/97/28/66/562972866.db2.gz	XOZQJBAUFVCEOP-SFHVURJKSA-N	1	0	487.391	4.490	1	30		JIEFRO
Cc1cc(COc2ccc(NC(=O)[C@@H]3[C@@H](C(=O)NO)CCC[N@@H+]3CC3CC3)cc2)c2ccccc2n1	ZINC000013587732	562977262	/nfs/dbraw/zinc/97/72/62/562977262.db2.gz	XORDSICOUVZNCB-AHWVRZQESA-N	1	0	488.588	4.057	1	30		JIEFRO
CC[NH+](CC)CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1	ZINC000026656652	563032538	/nfs/dbraw/zinc/03/25/38/563032538.db2.gz	RWRYVPUMPZVZSS-UHFFFAOYSA-N	1	0	452.356	4.420	1	30		JIEFRO
Cc1ccc2c(cc(C#N)cc2OCC[NH+]2CCC(Cc3ccc4c(c3)NC(=O)CO4)CC2)n1	ZINC000028887210	563085028	/nfs/dbraw/zinc/08/50/28/563085028.db2.gz	LPJXWMSBQMJCDG-UHFFFAOYSA-N	1	0	456.546	4.079	1	30		JIEFRO
CC[N@@H+]1CCC[C@H](Nc2nc(NC(=N)Nc3ccc(Cl)cc3)nc(C(Cl)(Cl)Cl)n2)C1	ZINC000029564746	563107265	/nfs/dbraw/zinc/10/72/65/563107265.db2.gz	NLTRLEOJEDMQCI-ZDUSSCGKSA-N	1	0	492.242	4.306	1	30		JIEFRO
C[NH+]1CCN(CCCN(c2nc3cc(F)c(F)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@H]23)CC1	ZINC000034470971	563113637	/nfs/dbraw/zinc/11/36/37/563113637.db2.gz	GYAMIURAOGIDLV-RSYZWFLXSA-N	1	0	490.602	4.277	1	30		JIEFRO
C[NH+]1CCC(CNC(=O)c2cnc(C#N)nc2NCC2CCC3(CC3)CC2)(c2ccccc2)CC1	ZINC000040380581	563137681	/nfs/dbraw/zinc/13/76/81/563137681.db2.gz	FJKPOCSUBVDARQ-UHFFFAOYSA-N	1	0	472.637	4.124	1	30		JIEFRO
C[NH+]1CCC(Oc2nc(C#N)nc(NCC3CCC4(CC4)CC3)c2C(=O)NCc2ccccc2)CC1	ZINC000040393468	563138455	/nfs/dbraw/zinc/13/84/55/563138455.db2.gz	AEWVXQSQQHUKLB-UHFFFAOYSA-N	1	0	488.636	4.134	1	30		JIEFRO
Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1ccc(CN2CC[NH+](CCO)CC2)cn1	ZINC000049066405	563200609	/nfs/dbraw/zinc/20/06/09/563200609.db2.gz	LPIJVXOQOOJCRR-HWKANZROSA-N	1	0	493.615	4.162	1	30		JIEFRO
Cc1ccc(NC(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)nn1	ZINC000103291440	717146923	/nfs/dbraw/zinc/14/69/23/717146923.db2.gz	BPQSEJGNTMGTEA-HBUOLCFLSA-O	1	0	465.618	4.103	1	30		JIEFRO
C=C[C@@H]1C[N@+]2(CC(=O)c3ccc([N+](=O)[O-])cc3)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc21	ZINC000253676240	717167373	/nfs/dbraw/zinc/16/73/73/717167373.db2.gz	NJYUQOQFCZDBOX-OBJQTQNQSA-N	1	0	488.564	4.479	1	30		JIEFRO
C=CC[N@@H+](C)CCN1c2cccc(C(F)(F)F)c2C[C@@H](c2ccc(OC)cc2)[C@@H](OC(C)=O)C1=O	ZINC000013450776	562964681	/nfs/dbraw/zinc/96/46/81/562964681.db2.gz	SXUYEZYCRHATMZ-GBXCKJPGSA-N	1	0	490.522	4.436	1	30		JIEFRO
C[NH+](C)C[C@H](O)COc1ccc(Nc2cc(N(CC#N)c3cc(Cl)ccc3Cl)ncn2)cc1	ZINC000013537914	562972834	/nfs/dbraw/zinc/97/28/34/562972834.db2.gz	UHPKVNVPEONGAY-SFHVURJKSA-N	1	0	487.391	4.490	1	30		JIEFRO
N#CCNC(=O)C1(N[C@@H](c2ccc(-c3ccc(N4CC[NH2+]CC4)cc3)cc2)C(F)(F)F)CCCCC1	ZINC000028525738	563067667	/nfs/dbraw/zinc/06/76/67/563067667.db2.gz	BWTADDUGYRQSQU-DEOSSOPVSA-N	1	0	499.581	4.299	1	30		JIEFRO
CC[N@H+](C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2cccnc2)c1	ZINC000028764149	563078480	/nfs/dbraw/zinc/07/84/80/563078480.db2.gz	QRMIBVTWBYRHPX-VQHVLOKHSA-N	1	0	469.651	4.209	1	30		JIEFRO
CCCCCCCCS(=O)(=O)[C@](C)(Cc1ccc(OCC[NH+]2CCCCC2)cc1)C(=O)NO	ZINC000034801921	563115882	/nfs/dbraw/zinc/11/58/82/563115882.db2.gz	XGFRXSAFARHCLC-RUZDIDTESA-N	1	0	482.687	4.133	1	30		JIEFRO
C[NH+](C)CCN[C@@H](C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(F)cc1	ZINC000040810761	563148698	/nfs/dbraw/zinc/14/86/98/563148698.db2.gz	SWGQDPWKPYZEEH-GOSISDBHSA-N	1	0	465.413	4.372	1	30		JIEFRO
O=C(C[N+]12CCC(CC1)[C@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1ccccn1	ZINC000103290283	717146678	/nfs/dbraw/zinc/14/66/78/717146678.db2.gz	UYYIYNBXGLEYLK-XLGWRGSPSA-O	1	0	450.603	4.399	1	30		JIEFRO
N#CC[N@+]1(CCOc2ccccc2)CC[C@@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1	ZINC000253856510	717168504	/nfs/dbraw/zinc/16/85/04/717168504.db2.gz	ZVKKBJJVVACKPK-NYFMKLKXSA-O	1	0	467.593	4.147	1	30		JIEFRO
C=CCNc1nc(NCC=C)nc(N2CC[NH+](CCC(c3ccccc3)c3ccccc3)CC2)n1	ZINC000013650715	562981208	/nfs/dbraw/zinc/98/12/08/562981208.db2.gz	BIHXKFMTTVBNIS-UHFFFAOYSA-N	1	0	469.637	4.412	1	30		JIEFRO
CC(C)N=Nc1cc(NCCSCc2ccc(C[NH+](C)C)o2)c([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000013726514	562984996	/nfs/dbraw/zinc/98/49/96/562984996.db2.gz	FXEKYXNHJDVDPK-UHFFFAOYSA-N	1	0	450.521	4.311	1	30		JIEFRO
N#Cc1cc2c(cccc2OC[C@@H](O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)o1	ZINC000022934132	563018670	/nfs/dbraw/zinc/01/86/70/563018670.db2.gz	ANGLBIQQDUPXGG-DEOSSOPVSA-N	1	0	467.569	4.451	1	30		JIEFRO
N#Cc1cccc([C@@]23C[C@@H]2C[C@H](N(CC[N@H+]2CC[C@@H](O)C2)C(=O)Nc2ccccc2F)CC3)c1	ZINC000028649802	563073643	/nfs/dbraw/zinc/07/36/43/563073643.db2.gz	WNGJPPISYOJSKE-IILZIBOQSA-N	1	0	462.569	4.108	1	30		JIEFRO
CC[NH+](CC)CCC[C@@H](C)NC(=N)NC(=O)c1cccc(F)c1CCc1cc(OC)cc(OC)c1	ZINC000036284664	563125129	/nfs/dbraw/zinc/12/51/29/563125129.db2.gz	ZNAXZUPTUUWGDD-LJQANCHMSA-N	1	0	486.632	4.183	1	30		JIEFRO
C[C@H](COc1nccc(-c2nc(-c3ccncc3)c(-c3ccc4c(c3)CCC4=NO)[nH]2)n1)[NH+](C)C	ZINC000040407755	563140385	/nfs/dbraw/zinc/14/03/85/563140385.db2.gz	TZAQWGAFQRPCOC-LGAXTHIBSA-N	1	0	469.549	4.049	1	30		JIEFRO
COc1cc(-n2cnc3cc(-c4ccc(C#N)cc4)sc3c2=O)ccc1OCC[NH+]1CCCC1	ZINC000040567734	563146073	/nfs/dbraw/zinc/14/60/73/563146073.db2.gz	SOLJOKXUPUYCNJ-UHFFFAOYSA-N	1	0	472.570	4.469	1	30		JIEFRO
N#Cc1ccc2[nH]cc(CCCC[N@H+](CC3CC3)[C@@H]3COc4ccc5c(c4C3)C(=O)NC5)c2c1	ZINC000045364209	563192845	/nfs/dbraw/zinc/19/28/45/563192845.db2.gz	MPWYHMZQNZPQHG-QFIPXVFZSA-N	1	0	454.574	4.321	1	30		JIEFRO
Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/CC[N@@H+]1CC[C@H](NS(C)(=O)=O)[C@@H](C)C1	ZINC000058494500	563206653	/nfs/dbraw/zinc/20/66/53/563206653.db2.gz	DEUHHHBUOZFXCN-LMUJWQPBSA-N	1	0	492.649	4.150	1	30		JIEFRO
C[C@@](C(=O)O[C@H]1C[N+]2(CC(=O)Nc3ccccc3)CCC1CC2)(c1cccs1)N1CCCCC1	ZINC000073160382	717133867	/nfs/dbraw/zinc/13/38/67/717133867.db2.gz	VAEJXCRKXKTGOE-JREOFSSMSA-O	1	0	482.670	4.240	1	30		JIEFRO
N#Cc1ccc(Cn2cncc2C[NH2+][C@H]2Cc3ccccc3CN(c3cccc(F)c3)C2=O)cc1	ZINC000013589494	562978013	/nfs/dbraw/zinc/97/80/13/562978013.db2.gz	QKWVXFYKJWTMMF-MHZLTWQESA-N	1	0	465.532	4.190	1	30		JIEFRO
CCc1[nH+]c(N)nc(N)c1-c1ccc2c(c1)N(CCCC#N)C(=O)[C@@](C)(c1cc(F)cc(F)c1)O2	ZINC000014966485	563009244	/nfs/dbraw/zinc/00/92/44/563009244.db2.gz	YTQRMQYHTODFGQ-RUZDIDTESA-N	1	0	478.503	4.093	1	30		JIEFRO
COc1cc(CC[NH2+]C[C@H](O)CO/N=C2/c3ccccc3[C@H]3CCCCC[C@]23OC)cc(OC)c1	ZINC000026959271	563038105	/nfs/dbraw/zinc/03/81/05/563038105.db2.gz	YZZKNWDYPFABEZ-DWLFBDRZSA-N	1	0	482.621	4.064	1	30		JIEFRO
N#CN=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)Nc1cc(Cl)cc(Cl)c1	ZINC000027211040	563042001	/nfs/dbraw/zinc/04/20/01/563042001.db2.gz	SCPWXWVQKKHCDG-QFIPXVFZSA-N	1	0	469.376	4.424	1	30		JIEFRO
N#Cc1cccc([C@@]23C[C@@H]2C[C@H](N(CC[N@H+]2CC[C@@H](O)C2)C(=O)Nc2ccc(F)cc2)CC3)c1	ZINC000028649815	563073677	/nfs/dbraw/zinc/07/36/77/563073677.db2.gz	CNWBIDNIDQATHZ-SLFPBUGXSA-N	1	0	462.569	4.108	1	30		JIEFRO
O=C1C(=Cc2ccc3ccccc3c2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5	ZINC000038151828	563132383	/nfs/dbraw/zinc/13/23/83/563132383.db2.gz	COXHSSWZQBEBOP-ASQQUZFQSA-N	1	0	479.576	4.372	1	30		JIEFRO
O=C(CN1C=C(/C=N/O)C=CC1)C1CCC(C2CCC(C(=O)C[N@H+]3CCC[C@@H](/C=N/O)C3)CC2)CC1	ZINC000038807866	563135608	/nfs/dbraw/zinc/13/56/08/563135608.db2.gz	MZAYGEXCGNLKPA-IDPNQFAUSA-N	1	0	498.668	4.125	1	30		JIEFRO
C[NH+]1CCN(CCOc2ccc(-c3cncc(C#N)c3Nc3ccc4[nH]ccc4c3)cc2)CC1	ZINC000040956965	563161044	/nfs/dbraw/zinc/16/10/44/563161044.db2.gz	VYIMDEHSEMUAKI-UHFFFAOYSA-N	1	0	452.562	4.471	1	30		JIEFRO
CCCCCCCCN1C(=O)c2cccc3c(NCCN4CC[NH+](C)CC4)ccc(c32)C1=O	ZINC000049763088	563203413	/nfs/dbraw/zinc/20/34/13/563203413.db2.gz	DKLVCOVVRXFALT-UHFFFAOYSA-N	1	0	450.627	4.456	1	30		JIEFRO
CC(C)[C@@](C#N)(CCC[NH+]1CCN(CCOc2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1	ZINC000013488240	562968200	/nfs/dbraw/zinc/96/82/00/562968200.db2.gz	WHNXORSCUOFELA-SANMLTNESA-N	1	0	450.583	4.489	1	30		JIEFRO
N#Cc1ccc(Cn2cncc2C[NH2+][C@H]2Cc3ccccc3CN(Cc3cc(F)cc(F)c3)C2=O)cc1	ZINC000013589489	562978047	/nfs/dbraw/zinc/97/80/47/562978047.db2.gz	TWNBGUAWTJEEOF-NDEPHWFRSA-N	1	0	497.549	4.325	1	30		JIEFRO
N#Cc1cc2c(cccc2OC[C@H](O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)o1	ZINC000022934128	563018648	/nfs/dbraw/zinc/01/86/48/563018648.db2.gz	ANGLBIQQDUPXGG-XMMPIXPASA-N	1	0	467.569	4.451	1	30		JIEFRO
O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\OCC[NH+]1CCCC1	ZINC000040424227	563142743	/nfs/dbraw/zinc/14/27/43/563142743.db2.gz	KNGAOBKKLCKYNZ-OQBIKMBDSA-N	1	0	453.340	4.055	1	30		JIEFRO
C[NH+](C)CCOc1ccc2c(c1)C(=NCCc1ccc(F)cc1)NC2=NCCc1ccc(F)cc1	ZINC000026673712	563033384	/nfs/dbraw/zinc/03/33/84/563033384.db2.gz	UQDGSSKDQFXPNI-UHFFFAOYSA-N	1	0	476.571	4.487	1	30		JIEFRO
N#Cc1cccc(-c2ccc(CC(=O)NC3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)cc2)c1	ZINC000028462659	563064692	/nfs/dbraw/zinc/06/46/92/563064692.db2.gz	KTUKTIFKDJOEIN-UHFFFAOYSA-N	1	0	453.542	4.277	1	30		JIEFRO
C[NH+](C)C/C=C/C(=O)Nc1cnc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1	ZINC000029210976	563098527	/nfs/dbraw/zinc/09/85/27/563098527.db2.gz	JCGLOUUPTKEXIO-QPJJXVBHSA-N	1	0	451.328	4.064	1	30		JIEFRO
C=C[C@H](c1nn2ccc(Cl)c2c(=O)n1Cc1ccccc1)N(CCC[NH3+])C(=O)c1ccc(C)cc1	ZINC000036184698	563123657	/nfs/dbraw/zinc/12/36/57/563123657.db2.gz	RAIFAMGTXAXRQZ-HSZRJFAPSA-N	1	0	490.007	4.224	1	30		JIEFRO
C[NH+]1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CCc3ccc(C#N)cc3C2)CC1	ZINC000036351888	563127207	/nfs/dbraw/zinc/12/72/07/563127207.db2.gz	GQGGDNLJDZHJKN-HSZRJFAPSA-N	1	0	484.019	4.380	1	30	in-vitro	JIEFRO
CC[NH+](CC)CCN1c2cc(C#N)cc(C(F)(F)F)c2[C@](O)(c2ccccc2Cl)C1=O	ZINC000039365897	563136688	/nfs/dbraw/zinc/13/66/88/563136688.db2.gz	LKMLKBXKMVYQRJ-OAQYLSRUSA-N	1	0	451.876	4.155	1	30		JIEFRO
N#Cc1cnc2c(Cl)cc(NCc3cn(CC[NH3+])nn3)cc2c1Nc1ccc(F)c(Cl)c1	ZINC000040411037	563140667	/nfs/dbraw/zinc/14/06/67/563140667.db2.gz	QWDMZKPMUSHZGG-UHFFFAOYSA-N	1	0	471.327	4.458	1	30		JIEFRO
C[NH+]1CCN(CCOc2ccc(-c3cncc(C#N)c3Nc3cccc4[nH]ccc43)cc2)CC1	ZINC000040956499	563160924	/nfs/dbraw/zinc/16/09/24/563160924.db2.gz	ZPKBYERIJJCKAI-UHFFFAOYSA-N	1	0	452.562	4.471	1	30		JIEFRO
CC(C)(C[NH3+])NC(=O)c1cccc(-c2cc(-c3ccccc3O)nc(NC(=O)c3ccco3)c2C#N)c1	ZINC000049803114	563204110	/nfs/dbraw/zinc/20/41/10/563204110.db2.gz	MPEIXSVTKKRSDV-UHFFFAOYSA-N	1	0	495.539	4.305	1	30		JIEFRO
O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1cccnc1	ZINC000103290285	717146609	/nfs/dbraw/zinc/14/66/09/717146609.db2.gz	GYLJMOYBAJNBSS-SLRLHWDHSA-O	1	0	450.603	4.399	1	30		JIEFRO
C=C1CC[C@@]([NH2+]C[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)CN1	ZINC000101297969	581091238	/nfs/dbraw/zinc/09/12/38/581091238.db2.gz	COJSAULFNAZMSW-REUBFRLUSA-N	1	0	485.619	4.053	1	30		JIEFRO
Cc1ccccc1CN1Cc2ccccc2C[C@@H]([NH2+]Cc2cncn2Cc2ccc(C#N)cc2)C1=O	ZINC000000595358	562918335	/nfs/dbraw/zinc/91/83/35/562918335.db2.gz	JHSZMWDOIIIMSL-GDLZYMKVSA-N	1	0	475.596	4.355	1	30		JIEFRO
COc1cccc(N2Cc3ccccc3C[C@@H]([NH2+]Cc3cncn3Cc3ccc(C#N)cc3)C2=O)c1	ZINC000013589497	562978025	/nfs/dbraw/zinc/97/80/25/562978025.db2.gz	JJNUKHXGSMGYPO-MUUNZHRXSA-N	1	0	477.568	4.059	1	30		JIEFRO
CCOc1cc(C)c(/C=N/CCCNCC[NH2+]CCC/N=C/c2c(C)cc(OCC)cc2O)c(O)c1	ZINC000027518475	563044623	/nfs/dbraw/zinc/04/46/23/563044623.db2.gz	NJOASKKGASCEIY-GKTLAHRSSA-N	1	0	498.668	4.009	1	30		JIEFRO
N#Cc1ccc(Cn2cncc2C[NH2+][C@@H]2Cc3ccccc3CN(Cc3cc(F)cc(F)c3)C2=O)cc1	ZINC000027863031	563052166	/nfs/dbraw/zinc/05/21/66/563052166.db2.gz	TWNBGUAWTJEEOF-MUUNZHRXSA-N	1	0	497.549	4.325	1	30		JIEFRO
C[C@H]1CN(c2cccc3cc(C#N)ccc32)CC[N@@H+]1CC[C@@H]1OCCc2cc(C(N)=O)ccc21	ZINC000028821525	563080585	/nfs/dbraw/zinc/08/05/85/563080585.db2.gz	WNCRJQLQHVFPBO-PPHZAIPVSA-N	1	0	454.574	4.025	1	30		JIEFRO
CC1=C(C(=O)NCCC[NH+]2CCC(c3ccccc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1	ZINC000029389428	563101584	/nfs/dbraw/zinc/10/15/84/563101584.db2.gz	QUEBXCYEKJNKLS-HSZRJFAPSA-N	1	0	492.570	4.100	1	30		JIEFRO
N#Cc1ncc(C(=O)N[C@H](Cc2ccccc2)C[NH+]2CCCC2)c(NCC2CCC3(CC3)CC2)n1	ZINC000040860024	563149841	/nfs/dbraw/zinc/14/98/41/563149841.db2.gz	ZFWPNYQSYFERIU-HSZRJFAPSA-N	1	0	472.637	4.167	1	30		JIEFRO
C[C@@H]1CN(c2cccc3c2nc(-c2cncc(C#N)c2)n3CC[NH2+]Cc2ccccc2)C[C@H](C)O1	ZINC000045190679	563175689	/nfs/dbraw/zinc/17/56/89/563175689.db2.gz	CGUNQLXSGZZGBF-OYRHEFFESA-N	1	0	466.589	4.373	1	30		JIEFRO
Cc1[nH]nc2ncc(-c3cc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c(C#N)nc3-c3ccoc3)nc12	ZINC000045387760	563194740	/nfs/dbraw/zinc/19/47/40/563194740.db2.gz	LAJHRQQVGFRLQL-SFHVURJKSA-N	1	0	490.527	4.285	1	30		JIEFRO
C=C[C@@H]1C[N@+]2(CC(=O)c3ccc([N+](=O)[O-])cc3)CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc21	ZINC000253676236	717167526	/nfs/dbraw/zinc/16/75/26/717167526.db2.gz	NJYUQOQFCZDBOX-NPBPBAIISA-N	1	0	488.564	4.479	1	30		JIEFRO
COc1cc2c(cc1OCCCN1CC[NH+](C)CC1)ncc(C#N)c2Nc1nc2ccccc2s1	ZINC000040974502	563161760	/nfs/dbraw/zinc/16/17/60/563161760.db2.gz	IHIWIJQINPEDTB-UHFFFAOYSA-N	1	0	488.617	4.485	1	30		JIEFRO
O=C(Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)[C@@H]1O[C@H]1C[NH+]1CCCCC1	ZINC000045357929	563192678	/nfs/dbraw/zinc/19/26/78/563192678.db2.gz	KGIFCCDXPXCPKK-LEWJYISDSA-N	1	0	482.382	4.328	1	30		JIEFRO
Cc1c(-c2ccccc2O)nc(NC(=O)c2ccco2)c(C#N)c1-c1cccc(NC(=O)CC[NH3+])c1	ZINC000049802360	563204052	/nfs/dbraw/zinc/20/40/52/563204052.db2.gz	GIEQJUHXNONDDG-UHFFFAOYSA-N	1	0	481.512	4.434	1	30		JIEFRO
CNC(=[NH2+])Nc1cc(C[C@H](C=CC(=O)CCc2ccc(O)c(OC)c2)C(C)C)cc(OC)c1O	ZINC000085597091	560063121	/nfs/dbraw/zinc/06/31/21/560063121.db2.gz	IYWKANKIKYHSDH-RQMBKDMJSA-N	1	0	469.582	4.254	1	30	biogenic,in-vitro	JIEFRO
COc1cc2ncc(C#N)c(Nc3cccc(Br)c3)c2cc1NC(=O)C#CC[NH+](C)C	ZINC000013492807	562969942	/nfs/dbraw/zinc/96/99/42/562969942.db2.gz	XVHPHLVYCRDHSU-UHFFFAOYSA-N	1	0	478.350	4.125	1	30		JIEFRO
Cc1cc(COc2ccc(NC(=O)[C@H]3CC[N@@H+](C4CCC4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1	ZINC000013587726	562977300	/nfs/dbraw/zinc/97/73/00/562977300.db2.gz	STALJGVVURZIBK-DQEYMECFSA-N	1	0	488.588	4.057	1	30		JIEFRO
N#CC1(c2ccccc2)CC[NH+](CCCCn2cnc3c2nc(Nc2ccccc2)[nH]c3=O)CC1	ZINC000013644953	562980593	/nfs/dbraw/zinc/98/05/93/562980593.db2.gz	DJSGKGHDUOHEJB-UHFFFAOYSA-N	1	0	467.577	4.201	1	30		JIEFRO
CCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2C=C(O)NC(=[NH2+])NCCCO)cc1	ZINC000014962120	563008472	/nfs/dbraw/zinc/00/84/72/563008472.db2.gz	FDBNUXAMAFEWOP-UHFFFAOYSA-N	1	0	468.985	4.078	1	30		JIEFRO
COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4cccc5ccc(C#N)cc54)CC3)C[N@H+](C)[C@@H]1C2	ZINC000028950332	563086961	/nfs/dbraw/zinc/08/69/61/563086961.db2.gz	IANUKZYEFHFNGQ-ITLAICGJSA-N	1	0	494.639	4.104	1	30		JIEFRO
C=CCNC(=O)C1(N(C(=O)c2cccnc2)C2CCCCC2)CC[NH+](Cc2ccccc2)CC1	ZINC000028953315	563087909	/nfs/dbraw/zinc/08/79/09/563087909.db2.gz	JPAOWMPPOPYQSK-UHFFFAOYSA-N	1	0	460.622	4.194	1	30		JIEFRO
CCCC[C@H]1CN(C)C(=O)OC12CC[NH+](C1(C)CCN(C(=O)c3c(C)cc(C#N)nc3C)CC1)CC2	ZINC000049015278	563197214	/nfs/dbraw/zinc/19/72/14/563197214.db2.gz	LLQOAGQUGSEMLC-QFIPXVFZSA-N	1	0	495.668	4.288	1	30		JIEFRO
CC#CCN1C(=O)[C@@H](CC(C)C)NC(=O)C12CC[NH+](Cc1ccc(Oc3ccccc3)cc1)CC2	ZINC000053230665	563205274	/nfs/dbraw/zinc/20/52/74/563205274.db2.gz	HTEXTINWFBTDGR-AREMUKBSSA-N	1	0	473.617	4.210	1	30		JIEFRO
O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1ccc(Cl)nn1	ZINC000103276812	717146565	/nfs/dbraw/zinc/14/65/65/717146565.db2.gz	QHDJYQAOEYIFHE-GIVRZJQPSA-O	1	0	486.036	4.448	1	30		JIEFRO
C=C[C@@H]1C[N+]2(CC(=O)c3ccc([N+](=O)[O-])cc3)CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc21	ZINC000169356129	717156152	/nfs/dbraw/zinc/15/61/52/717156152.db2.gz	NJYUQOQFCZDBOX-YWRUNAFVSA-N	1	0	488.564	4.479	1	30		JIEFRO
C[N@+]1(CC(=O)c2ccsc2)CC[C@@H](N2CC(c3ccc(F)cc3)(c3ccc(F)cc3)NC2=O)C1	ZINC000253684830	717168030	/nfs/dbraw/zinc/16/80/30/717168030.db2.gz	RCWPNVPTHVJCPA-IPBJYNAHSA-O	1	0	482.576	4.397	1	30		JIEFRO
N#CC[N@+]1(CCOc2ccccc2)CC[C@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1	ZINC000253856518	717168850	/nfs/dbraw/zinc/16/88/50/717168850.db2.gz	ZVKKBJJVVACKPK-UBOZLPQGSA-O	1	0	467.593	4.147	1	30		JIEFRO
C[NH2+]Cc1cc(O)cc2c1C[C@H]1CCC[C@@H](C1)[C@@]13C[C@H]4CCC[C@@](C)(O1)[C@H]4[C@@]([NH3+])(CCO)[C@@H]3C#CC2	ZINC000085543091	560071166	/nfs/dbraw/zinc/07/11/66/560071166.db2.gz	AQHZMTKLVCXMHI-YGOJWNHXSA-N	1	0	492.704	4.064	1	30	biogenic,in-vitro	JIEFRO
C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CC[NH+](C2CCN(C(=O)OC)CC2)CC1	ZINC000026375866	563026098	/nfs/dbraw/zinc/02/60/98/563026098.db2.gz	FLIWZNAGCZIAIW-UHFFFAOYSA-N	1	0	498.645	4.484	1	30		JIEFRO
C#CCN(C(=O)[C@@H](C)C1(O)CC[NH+](CCc2ccccc2Cl)CC1)c1ccccc1OC	ZINC000027554651	563046283	/nfs/dbraw/zinc/04/62/83/563046283.db2.gz	ROJLUXLBSFMOTM-HXUWFJFHSA-N	1	0	454.998	4.021	1	30		JIEFRO
CS(=O)(=O)c1ccccc1C#CC[NH2+][C@H]1CCC[C@@H]1C(=O)NCc1ccc(-c2cccs2)s1	ZINC000028339717	563060294	/nfs/dbraw/zinc/06/02/94/563060294.db2.gz	AKOWMGMOHPTFRN-SFTDATJTSA-N	1	0	498.695	4.306	1	30		JIEFRO
C[NH2+][C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(C)=O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1	ZINC000028372695	563062508	/nfs/dbraw/zinc/06/25/08/563062508.db2.gz	OTEVTOVSWQOJAU-NXRHLXSYSA-N	1	0	471.686	4.101	1	30		JIEFRO
CSc1ccc(Cc2nn(CN3CC[NH+](C)CC3)c(=S)n2/N=C/c2ccc(Cl)cc2)cc1	ZINC000028712454	563076963	/nfs/dbraw/zinc/07/69/63/563076963.db2.gz	FZHKJWSFUFPKLO-PCLIKHOPSA-N	1	0	487.098	4.467	1	30		JIEFRO
CO[C@@H]1C[N@H+](C[C@H]2Cc3ccc(C#N)cc3C2)CC[C@H]1n1c2cc(F)c(C)cc2nc1C(C)(C)O	ZINC000029128928	563096541	/nfs/dbraw/zinc/09/65/41/563096541.db2.gz	MYTCQPRTHRAXMM-YQIFXUADSA-N	1	0	476.596	4.260	1	30		JIEFRO
CCOC(=O)[C@@H](Sc1ccccc1)c1c(OC)cc(=O)oc1C[N+](=O)c1ccc(N(C)C)cc1	ZINC000033940289	563111298	/nfs/dbraw/zinc/11/12/98/563111298.db2.gz	WNFOARRUVJYNQY-RLWVUDJFSA-N	1	0	482.558	4.372	1	30		JIEFRO
CCOC(=O)[C@H](Sc1ccccc1)c1c(OC)cc(=O)oc1C[N+](=O)c1ccc(N(C)C)cc1	ZINC000033940288	563111302	/nfs/dbraw/zinc/11/13/02/563111302.db2.gz	WNFOARRUVJYNQY-UJBXUPAJSA-N	1	0	482.558	4.372	1	30		JIEFRO
Cc1[nH]c([C@@H]2Cc3ccccc3CN2C(=O)[C@@H]([NH3+])Cc2ccc(C#N)cc2)nc1-c1ccccc1	ZINC000036216174	563124407	/nfs/dbraw/zinc/12/44/07/563124407.db2.gz	SIDLOQOIPXBKEU-UIOOFZCWSA-N	1	0	461.569	4.453	1	30		JIEFRO
O=C1C(=Cc2cccc3ccccc23)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@@H]1O5	ZINC000036269703	563125003	/nfs/dbraw/zinc/12/50/03/563125003.db2.gz	LDINXOXSKGHJMD-QVQOIBQGSA-N	1	0	479.576	4.372	1	30		JIEFRO
COc1ccc(-c2ccc(NC(=O)c3cccc(C#N)c3)cc2)cc1C[N@@H+]1CCC[C@H](C(N)=O)C1	ZINC000045302519	563186360	/nfs/dbraw/zinc/18/63/60/563186360.db2.gz	VRZCWIXYYRSIDB-QHCPKHFHSA-N	1	0	468.557	4.183	1	30		JIEFRO
N#Cc1ccnc(-c2ccc(C[NH2+]C3CCN(C[C@@H]4Cn5c6c4c(F)ccc6ccc5=O)CC3)cc2)c1	ZINC000045303009	563187020	/nfs/dbraw/zinc/18/70/20/563187020.db2.gz	ZQEIJRRRWJMEKH-XMMPIXPASA-N	1	0	493.586	4.426	1	30		JIEFRO
Cc1ccc(NC(=O)c2cccc(NC(=O)C[n+]3cccc(C(=O)NCCc4ccccc4)c3)c2)cc1	ZINC000049802391	563204065	/nfs/dbraw/zinc/20/40/65/563204065.db2.gz	IOCRPSHKNJYHSV-UHFFFAOYSA-O	1	0	493.587	4.146	1	30		JIEFRO
COc1cc2c(cc1OCCN1CC[NH+](C)CC1)ncc(C#N)c2Nc1nc2ccccc2s1	ZINC000040975069	581099402	/nfs/dbraw/zinc/09/94/02/581099402.db2.gz	JRTQUEQNWQYBSL-UHFFFAOYSA-N	1	0	474.590	4.095	1	30		JIEFRO
C=C[C@H]1C[N+]2(CC(=O)c3ccc([N+](=O)[O-])cc3)CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc21	ZINC000028823570	717115660	/nfs/dbraw/zinc/11/56/60/717115660.db2.gz	NJYUQOQFCZDBOX-GECMLLPXSA-N	1	0	488.564	4.479	1	30		JIEFRO
N#CC[N+]1(CCOc2ccccc2)CC[C@@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1	ZINC000034802174	717124594	/nfs/dbraw/zinc/12/45/94/717124594.db2.gz	ZVKKBJJVVACKPK-UOQVMRJOSA-O	1	0	467.593	4.147	1	30		JIEFRO
CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)OCc1ccc(S(N)(=O)=O)cc1	ZINC000013804458	562994930	/nfs/dbraw/zinc/99/49/30/562994930.db2.gz	FQIDOJKNRAGLEI-UHFFFAOYSA-N	1	0	467.611	4.279	1	30		JIEFRO
CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(N3CC[NH2+]CC3)cc2)cc1)C(F)(F)F)C(=O)NCC#N	ZINC000014971200	563009706	/nfs/dbraw/zinc/00/97/06/563009706.db2.gz	RSIVRPBUNKODPD-ZEQRLZLVSA-N	1	0	487.570	4.011	1	30		JIEFRO
N#Cc1cccc([C@@]23C[C@@H]2C[C@H](N(CC[N@H+]2CC[C@@H](O)C2)C(=O)Nc2ccc(F)c(F)c2)CC3)c1	ZINC000028649823	563073672	/nfs/dbraw/zinc/07/36/72/563073672.db2.gz	UCSSGPYXNKSSCB-PGTSUSQTSA-N	1	0	480.559	4.247	1	30		JIEFRO
C[N+](C)(C)CC(=O)c1ccc(Cl)cc1Cn1nc(-c2ccc(C(F)(F)F)cc2)oc1=O	ZINC000029403702	563102654	/nfs/dbraw/zinc/10/26/54/563102654.db2.gz	YWEBRTBNCTZOFT-UHFFFAOYSA-N	1	0	454.856	4.113	1	30		JIEFRO
CCCC[NH+](CC#Cc1cn([C@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)N3CCCC3)O2)nn1)CCCC	ZINC000040420186	563141226	/nfs/dbraw/zinc/14/12/26/563141226.db2.gz	RQMSFKBGYFBGRS-VHCQPULKSA-N	1	0	471.690	4.289	1	30		JIEFRO
CC1=C(CCCNC(=O)N2CCC([NH+]3CCCCC3)CC2)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1	ZINC000045285378	563183792	/nfs/dbraw/zinc/18/37/92/563183792.db2.gz	MIHAJGZVGYNSOG-MHZLTWQESA-N	1	0	467.654	4.113	1	30		JIEFRO
Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1-c1cc2cc(C[NH2+]C[C@H](O)CO)ccc2o1	ZINC000045324061	563188970	/nfs/dbraw/zinc/18/89/70/563188970.db2.gz	XYKVGXVSUAFNLB-FQEVSTJZSA-N	1	0	467.529	4.343	1	30		JIEFRO
Cc1cc2c(cc1OCCCN1CC[NH+](C)CC1)ncc(C#N)c2Nc1ccc2nc(N)sc2c1	ZINC000045484720	563195476	/nfs/dbraw/zinc/19/54/76/563195476.db2.gz	HMGYAOFKBQVVQM-UHFFFAOYSA-N	1	0	487.633	4.367	1	30		JIEFRO
Cc1cc(C#N)nc(C)c1C(=O)N1C[C@@H]2C[N@@H+](CC[C@H](NC(=O)C3CCCC3)c3ccccc3)C[C@@H]2C1	ZINC000049784298	563203655	/nfs/dbraw/zinc/20/36/55/563203655.db2.gz	JZDHTZPWSFVURY-WEWMWRJBSA-N	1	0	499.659	4.012	1	30		JIEFRO
N#CC[N@@+]1(CCOc2ccccc2)CC[C@@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1	ZINC000253856522	717168514	/nfs/dbraw/zinc/16/85/14/717168514.db2.gz	ZVKKBJJVVACKPK-UTONBFNKSA-O	1	0	467.593	4.147	1	30		JIEFRO
C[NH2+]C[C@H](C)CCCCCC(=O)C=C(O)C=Cc1cc(OC)c(O)cc1Cc1ccc(N)nc1	ZINC000085630672	560068197	/nfs/dbraw/zinc/06/81/97/560068197.db2.gz	DBMWDCWOTMNQGN-GNISGLHKSA-N	1	0	467.610	4.316	1	30	biogenic,in-vitro	JIEFRO
CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)OCCc1ccc(S(N)(=O)=O)cc1	ZINC000013804470	562994923	/nfs/dbraw/zinc/99/49/23/562994923.db2.gz	CFIDHKCBQMPRGS-UHFFFAOYSA-N	1	0	481.638	4.321	1	30		JIEFRO
C=CC[N@@H+](CCCN1C=Cc2cc(OC)c(OC)cc2CC1=O)CCc1ccc(OC)cc1	ZINC000026400189	563027594	/nfs/dbraw/zinc/02/75/94/563027594.db2.gz	ZPBBSJRKKFAVCK-UHFFFAOYSA-N	1	0	450.579	4.189	1	30		JIEFRO
CC(C)C[C@H](C(=O)NCC#N)c1cccc(-c2ccc(N3CC[NH+](CC(C)(C)O)CC3)cc2)c1	ZINC000027193089	563041075	/nfs/dbraw/zinc/04/10/75/563041075.db2.gz	NTKXMIPSJBNQQD-SANMLTNESA-N	1	0	462.638	4.016	1	30		JIEFRO
CCO/N=C(/c1ccc(F)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(C)cc[n+]([O-])c3C)CC2)CC1	ZINC000027520045	563044866	/nfs/dbraw/zinc/04/48/66/563044866.db2.gz	RKBTUANFFZVZKX-BXVZCJGGSA-N	1	0	496.627	4.223	1	30		JIEFRO
N#Cc1ccc(Cn2cncc2C[NH2+][C@@H]2Cc3ccccc3CN(CC3CCCCC3)C2=O)cc1	ZINC000027863010	563052172	/nfs/dbraw/zinc/05/21/72/563052172.db2.gz	GERFWDRHAJVQRY-MUUNZHRXSA-N	1	0	467.617	4.426	1	30		JIEFRO
NC(=[NH2+])NN=Cc1cc(Br)ccc1OCc1ccc(OCc2ccccc2)cc1	ZINC000028888654	563085111	/nfs/dbraw/zinc/08/51/11/563085111.db2.gz	DFOUHRPBSZIALE-LGJNPRDNSA-N	1	0	453.340	4.424	1	30		JIEFRO
CC(C)([NH3+])CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3C#N)cc2)C1=O	ZINC000029483524	563105418	/nfs/dbraw/zinc/10/54/18/563105418.db2.gz	YKEWSLJNRWXDSM-RUZDIDTESA-N	1	0	466.585	4.317	1	30		JIEFRO
Cc1ccc2oc(=O)c(C[C@H](CCc3ccc(OCC[NH+]4CCCCC4)cc3)C(=O)NO)cc2c1	ZINC000034852490	563117011	/nfs/dbraw/zinc/11/70/11/563117011.db2.gz	GOUYMPANMMVPFE-QFIPXVFZSA-N	1	0	478.589	4.263	1	30		JIEFRO
CN(C)CC[NH2+][C@@H](Cc1ccc(F)cc1)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1	ZINC000040762762	563147879	/nfs/dbraw/zinc/14/78/79/563147879.db2.gz	YFBVDGZTAUKJQF-IBGZPJMESA-N	1	0	479.440	4.242	1	30		JIEFRO
COCCCn1c2ccc(C[N@H+](C)C3CCCCC3)cc2nc1NC(=O)c1cccc(C#N)c1	ZINC000042878548	563163200	/nfs/dbraw/zinc/16/32/00/563163200.db2.gz	CQCKNCKQMQAWLH-UHFFFAOYSA-N	1	0	459.594	4.961	1	30		JIEFRO
COc1ccc(-c2ccc(CNC(=O)c3cccc(C#N)c3)c(F)c2)cc1CN1CCC[N@H+](C)CC1	ZINC000045191405	563175811	/nfs/dbraw/zinc/17/58/11/563175811.db2.gz	USNMLWPETGDSLY-UHFFFAOYSA-N	1	0	486.591	4.440	1	30		JIEFRO
CC[C@@]1(c2cccc(Oc3cc([C@@H]([NH3+])c4cncn4C)ccc3C#N)c2)CCCCN(C)C1=O	ZINC000013523508	562971102	/nfs/dbraw/zinc/97/11/02/562971102.db2.gz	ZFBGYVVVVKZTFW-VPUSJEBWSA-N	1	0	457.578	4.422	1	30		JIEFRO
C[NH+](C)C[C@@H](O)COc1ccc(Nc2nccc(N(CC#N)c3cc(Cl)ccc3Cl)n2)cc1	ZINC000013538047	562972827	/nfs/dbraw/zinc/97/28/27/562972827.db2.gz	XOZQJBAUFVCEOP-GOSISDBHSA-N	1	0	487.391	4.490	1	30		JIEFRO
N#Cc1c2nc(-c3ccncc3)nc(N3CC[NH+](CCc4ccc(F)c(F)c4)CC3)c2n2c1CCCC2	ZINC000013559639	562974956	/nfs/dbraw/zinc/97/49/56/562974956.db2.gz	LWMRNOHPZGMUEC-UHFFFAOYSA-N	1	0	499.569	4.344	1	30		JIEFRO
N#CN=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)Nc1ccc2ccccc2c1	ZINC000027301314	563042370	/nfs/dbraw/zinc/04/23/70/563042370.db2.gz	ZMALNKNZJJJCCV-SANMLTNESA-N	1	0	450.546	4.271	1	30		JIEFRO
COc1cccc(-c2ccc(-c3ccc(OCc4ccccc4)cc3)n2CC(=O)NC(N)=[NH2+])c1	ZINC000029039756	563091235	/nfs/dbraw/zinc/09/12/35/563091235.db2.gz	OANSKRXWOZJLMU-UHFFFAOYSA-N	1	0	454.530	4.210	1	30		JIEFRO
NC(=[NH2+])NC(O)=Cn1c(-c2ccc(C(F)(F)F)cc2)ccc1-c1cccc(Br)c1	ZINC000029040033	563091331	/nfs/dbraw/zinc/09/13/31/563091331.db2.gz	GCCNCEUYONRXCQ-UHFFFAOYSA-N	1	0	465.273	4.403	1	30		JIEFRO
CCCCCCCOC(=O)CC[NH+]1CCC(C(=O)OC)(N(C(=O)CC)c2ccccc2)CC1	ZINC000038159412	563133035	/nfs/dbraw/zinc/13/30/35/563133035.db2.gz	UVXPHFAFCKZUDM-UHFFFAOYSA-N	1	0	460.615	4.341	1	30		JIEFRO
Cc1cc2c(cc1OCCCN1CC[NH2+]CC1)ncc(C#N)c2Nc1ccc2nc(N)sc2c1	ZINC000040423361	563142345	/nfs/dbraw/zinc/14/23/45/563142345.db2.gz	VZAJNVMXTHGMNC-UHFFFAOYSA-N	1	0	473.606	4.025	1	30		JIEFRO
N#Cc1cccc(NC(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCC[N@@H+]3CC3CCCCC3)cc2)c1	ZINC000045189094	563175105	/nfs/dbraw/zinc/17/51/05/563175105.db2.gz	YCAYXDRWPXYJPB-DEOSSOPVSA-N	1	0	480.634	4.134	1	30		JIEFRO
O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1cncc(Cl)n1	ZINC000103278219	717146571	/nfs/dbraw/zinc/14/65/71/717146571.db2.gz	UMUGTQBISHLVAE-GIVRZJQPSA-O	1	0	486.036	4.448	1	30		JIEFRO
CC[C@]1(c2cccc(Oc3cc([C@H]([NH3+])c4cncn4C)ccc3C#N)c2)CCCCN(C)C1=O	ZINC000013523520	562971165	/nfs/dbraw/zinc/97/11/65/562971165.db2.gz	ZFBGYVVVVKZTFW-AHKZPQOWSA-N	1	0	457.578	4.422	1	30		JIEFRO
N#Cc1ccc2[nH]cc(CCCC[NH+]3CCN(c4ccc5sc(C(N)=O)cc5c4)CC3)c2c1	ZINC000013582560	562975903	/nfs/dbraw/zinc/97/59/03/562975903.db2.gz	MVZZXNPQYQCSTB-UHFFFAOYSA-N	1	0	457.603	4.498	1	30		JIEFRO
C=CCNc1nc(NCC=C)nc(N2CC[NH+](CC3c4ccccc4CCc4ccccc43)CC2)n1	ZINC000013650720	562981470	/nfs/dbraw/zinc/98/14/70/562981470.db2.gz	ZYIXIZABAWLVTM-UHFFFAOYSA-N	1	0	481.648	4.120	1	30		JIEFRO
CC[NH+](CC)Cc1ccc(Nc2nc(Nc3cccc(NC(C)=O)c3)nc3c(C#N)cnn32)cc1	ZINC000028707991	563075742	/nfs/dbraw/zinc/07/57/42/563075742.db2.gz	PSLZVOLEFBNBBT-UHFFFAOYSA-N	1	0	469.553	4.283	1	30		JIEFRO
C[NH+]1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@H]2CCc3ccc(C#N)cc3C2)CC1	ZINC000036351889	563127181	/nfs/dbraw/zinc/12/71/81/563127181.db2.gz	GQGGDNLJDZHJKN-QHCPKHFHSA-N	1	0	484.019	4.380	1	30	in-vitro	JIEFRO
C[NH+]1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@H]2CCc3cc(C#N)ccc3C2)CC1	ZINC000036351908	563127192	/nfs/dbraw/zinc/12/71/92/563127192.db2.gz	GQQWSGJBHQVUSW-QHCPKHFHSA-N	1	0	484.019	4.380	1	30		JIEFRO
COC1=C[C@H](C(=O)NC2CC[NH+](Cc3ccccc3)CC2)[C@]2(C)Cc3ccccc3[C@H]2CC1=O	ZINC000036381805	563127864	/nfs/dbraw/zinc/12/78/64/563127864.db2.gz	NHICCWGVFXWRNM-ITLAICGJSA-N	1	0	458.602	4.233	1	30		JIEFRO
C[C@H]1CN(c2cccc3c2nc(-c2cncc(C#N)c2)n3CC[NH2+]Cc2ccccc2)C[C@H](C)O1	ZINC000045190682	563175664	/nfs/dbraw/zinc/17/56/64/563175664.db2.gz	CGUNQLXSGZZGBF-SFTDATJTSA-N	1	0	466.589	4.373	1	30		JIEFRO
CC#CCN1C(=O)[C@H](CC(C)C)NC(=O)C12CC[NH+](Cc1ccc(Oc3ccccc3)cc1)CC2	ZINC000053230663	563205277	/nfs/dbraw/zinc/20/52/77/563205277.db2.gz	HTEXTINWFBTDGR-SANMLTNESA-N	1	0	473.617	4.210	1	30		JIEFRO
C=C[C@H]1C[N+]2(CC(=O)c3ccc([N+](=O)[O-])cc3)CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc21	ZINC000028823571	717115783	/nfs/dbraw/zinc/11/57/83/717115783.db2.gz	NJYUQOQFCZDBOX-OZBWNOHYSA-N	1	0	488.564	4.479	1	30		JIEFRO
C[N+]1(CC(=O)c2ccsc2)CC[C@@H](N2CC(c3ccc(F)cc3)(c3ccc(F)cc3)NC2=O)C1	ZINC000034802196	717124772	/nfs/dbraw/zinc/12/47/72/717124772.db2.gz	RCWPNVPTHVJCPA-WNEYBHKTSA-O	1	0	482.576	4.397	1	30		JIEFRO
CN(C)c1ccc(-c2cc(-c3ccccc3O)nc(N)c2C#N)cc1NC(=O)CC[NH+]1CCCCC1	ZINC000013488199	562968188	/nfs/dbraw/zinc/96/81/88/562968188.db2.gz	MKWYMBNWPYYRAA-UHFFFAOYSA-N	1	0	484.604	4.456	1	30		JIEFRO
COc1cccc(N2Cc3ccccc3C[C@H]([NH2+]Cc3cncn3Cc3ccc(C#N)cc3)C2=O)c1	ZINC000013589498	562978063	/nfs/dbraw/zinc/97/80/63/562978063.db2.gz	JJNUKHXGSMGYPO-NDEPHWFRSA-N	1	0	477.568	4.059	1	30		JIEFRO
CNC(=O)Oc1cccc(C[N@H+](C)CC#CCOc2ccc3c(c2)oc2ccccc2c3=O)c1	ZINC000013864714	563004088	/nfs/dbraw/zinc/00/40/88/563004088.db2.gz	ZMBXOOLDCNMQRK-UHFFFAOYSA-N	1	0	456.498	4.179	1	30		JIEFRO
C[NH+]1CCC(Cc2ccccc2)(NC(=O)c2cnc(C#N)nc2NCC2CCC3(CC3)CC2)CC1	ZINC000035903005	563121219	/nfs/dbraw/zinc/12/12/19/563121219.db2.gz	NBEARLDWGIZSTM-UHFFFAOYSA-N	1	0	472.637	4.167	1	30		JIEFRO
O=C(CN1C=C(/C=N/O)C=CC1)C1CCC(C2CCC(C(=O)C[N@H+]3CCC[C@H](/C=N/O)C3)CC2)CC1	ZINC000038807864	563135640	/nfs/dbraw/zinc/13/56/40/563135640.db2.gz	MZAYGEXCGNLKPA-WDCUIIGRSA-N	1	0	498.668	4.125	1	30		JIEFRO
CC[NH+](CC)CCN1c2cc(C#N)cc(C(F)(F)F)c2[C@@](O)(c2ccccc2Cl)C1=O	ZINC000039365898	563136702	/nfs/dbraw/zinc/13/67/02/563136702.db2.gz	LKMLKBXKMVYQRJ-NRFANRHFSA-N	1	0	451.876	4.155	1	30		JIEFRO
CC(C)C[NH+]1CCN(c2nc(C#N)c3c(c2C(=S)NC2CCCCC2)CC(C)(C)OC3)CC1	ZINC000039930507	563136934	/nfs/dbraw/zinc/13/69/34/563136934.db2.gz	DBQIVKYIUCZOAD-UHFFFAOYSA-N	1	0	469.699	4.180	1	30		JIEFRO
N#CC[N@@+]1(CCOc2ccccc2)CC[C@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1	ZINC000253856514	717168702	/nfs/dbraw/zinc/16/87/02/717168702.db2.gz	ZVKKBJJVVACKPK-OOOSNSGVSA-O	1	0	467.593	4.147	1	30		JIEFRO
C=C1C[C@@]2(CC[C@H]([NH+]3CCCC3)[C@@H](N(C)C(=O)Cc3ccc(Cl)c(Cl)c3)C2)OC1=O	ZINC000013456655	562965243	/nfs/dbraw/zinc/96/52/43/562965243.db2.gz	AIGXNGMYDUNNBN-SXWKCWPCSA-N	1	0	451.394	4.253	1	30		JIEFRO
N#Cc1ccc(Cn2cncc2C[NH2+][C@H]2Cc3ccccc3CN(Cc3ccc(F)cc3F)C2=O)cc1	ZINC000013589488	562978019	/nfs/dbraw/zinc/97/80/19/562978019.db2.gz	BQMDSBZYLBSEIH-NDEPHWFRSA-N	1	0	497.549	4.325	1	30		JIEFRO
Cc1ccc(Cl)c(N(CC#N)c2cc(Nc3ccc(OC[C@@H](O)C[NH+](C)C)cc3)ncn2)c1	ZINC000013915674	563004593	/nfs/dbraw/zinc/00/45/93/563004593.db2.gz	FIRZNFNHYVXQPP-IBGZPJMESA-N	1	0	466.973	4.145	1	30		JIEFRO
[NH2+]=C(NCCCn1ccnc1)NC(O)=Cn1c(-c2ccccc2)ccc1C12CC3CC(CC(C3)C1)C2	ZINC000029129892	563096886	/nfs/dbraw/zinc/09/68/86/563096886.db2.gz	GCDIUGROZAXYOQ-UHFFFAOYSA-N	1	0	484.648	4.341	1	30		JIEFRO
N#Cc1ccc2[nH]cc(CCCC[N@H+](CC3CC3)[C@H]3COc4ccc5c(c4C3)C(=O)NC5)c2c1	ZINC000045364206	563192858	/nfs/dbraw/zinc/19/28/58/563192858.db2.gz	MPWYHMZQNZPQHG-JOCHJYFZSA-N	1	0	454.574	4.321	1	30		JIEFRO
N#Cc1c(NC(=O)c2cccs2)nc(-c2ccccc2O)cc1-c1cccc(NC(=O)C[NH3+])c1	ZINC000049808657	563204371	/nfs/dbraw/zinc/20/43/71/563204371.db2.gz	SCMGRNOOGGLMKP-UHFFFAOYSA-N	1	0	469.526	4.204	1	30		JIEFRO
CC[NH+](CC)CCN1c2cc(C#CCO)cc(C(F)(F)F)c2[C@@](O)(c2ccc3ccccc3c2)C1=O	ZINC000013471159	562965522	/nfs/dbraw/zinc/96/55/22/562965522.db2.gz	MVCDTDJOWSBHKB-MHZLTWQESA-N	1	0	496.529	4.127	1	30		JIEFRO
CC(C)(C)NC(=O)NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCC[N@@H+]1Cc1ccccc1	ZINC000013489671	562968835	/nfs/dbraw/zinc/96/88/35/562968835.db2.gz	GMJZIBRLJSUXFH-RPBOFIJWSA-N	1	0	493.721	4.461	1	30		JIEFRO
COc1ccc(NC(=O)N2CCC(c3c[nH]c4ccc(C#N)cc43)CC2)cc1N1CC[NH+](C)CC1	ZINC000013806230	562995142	/nfs/dbraw/zinc/99/51/42/562995142.db2.gz	GJIIWFJJJBJFMX-UHFFFAOYSA-N	1	0	472.593	4.211	1	30		JIEFRO
CC[NH2+]Cc1cc(Nc2cc(C(F)(F)F)nc(NC(=N)Nc3ccccc3)n2)ccc1OC	ZINC000028257509	563059221	/nfs/dbraw/zinc/05/92/21/563059221.db2.gz	MOENFFUMGIDMPJ-UHFFFAOYSA-N	1	0	459.476	4.415	1	30		JIEFRO
COc1ccccc1N1CC[NH+](CCCCNC(=O)c2cccc(C#Cc3ccccc3)c2)CC1	ZINC000028868973	563083909	/nfs/dbraw/zinc/08/39/09/563083909.db2.gz	YTFBRHUULHGVDP-UHFFFAOYSA-N	1	0	467.613	4.427	1	30		JIEFRO
CC[NH+](CC)CCC[C@H](C)NC(=N)NC(=O)c1cccc(F)c1CCc1cc(OC)cc(OC)c1	ZINC000036284669	563125124	/nfs/dbraw/zinc/12/51/24/563125124.db2.gz	ZNAXZUPTUUWGDD-IBGZPJMESA-N	1	0	486.632	4.183	1	30		JIEFRO
CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OC1CC(C)(C)[NH2+]C(C)(C)C1	ZINC000040917078	563155809	/nfs/dbraw/zinc/15/58/09/563155809.db2.gz	FDHGENAHJDLTJT-UHFFFAOYSA-N	1	0	468.646	4.168	1	30		JIEFRO
C=CCNC(=[NH2+])SCCCN1C(=O)C2=C(C1=O)N1c3ccccc3C[C@H]1c1cccc3ccn2c31	ZINC000042891875	563163658	/nfs/dbraw/zinc/16/36/58/563163658.db2.gz	LIAFRECYLMRUSI-NRFANRHFSA-N	1	0	483.597	4.130	1	30		JIEFRO
C=CCc1ccccc1OC[C@H](O)C[NH+]1CCC(N2C(=O)c3cccc4cccc(c43)C2=O)CC1	ZINC000049037066	563199103	/nfs/dbraw/zinc/19/91/03/563199103.db2.gz	XMFURVIUEDHOAW-HSZRJFAPSA-N	1	0	470.569	4.069	1	30		JIEFRO
C[C@@](C(=O)O[C@H]1C[N+]2(CC(=O)Nc3ccccc3)CCC1CC2)(c1ccccc1)N1CCCCC1	ZINC000073160378	717133845	/nfs/dbraw/zinc/13/38/45/717133845.db2.gz	FPVBKJOAXYOMGD-VWTNIKFJSA-O	1	0	476.641	4.179	1	30		JIEFRO
C[N@@+]1(CC(=O)c2ccccc2)CC[C@@H](N2CC(c3ccc(F)cc3)(c3ccc(F)cc3)NC2=O)C1	ZINC000253694576	717167798	/nfs/dbraw/zinc/16/77/98/717167798.db2.gz	BDWGATIFULLOLF-INJOXJOKSA-O	1	0	476.547	4.335	1	30		JIEFRO
C=CCNc1nc(NCC=C)nc(N2CCC([NH2+]CC3c4ccccc4-c4ccccc43)CC2)n1	ZINC000013650744	562981419	/nfs/dbraw/zinc/98/14/19/562981419.db2.gz	ZKLNBWNTYHOTEH-UHFFFAOYSA-N	1	0	467.621	4.438	1	30		JIEFRO
O=C1C(=Cc2cccc3ccccc23)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5	ZINC000013761226	562989815	/nfs/dbraw/zinc/98/98/15/562989815.db2.gz	LDINXOXSKGHJMD-ALCRUDIMSA-N	1	0	479.576	4.372	1	30		JIEFRO
CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Nc1ccc(S(N)(=O)=O)cc1F	ZINC000013804337	562994853	/nfs/dbraw/zinc/99/48/53/562994853.db2.gz	QZAATMCODLAYBP-UHFFFAOYSA-O	1	0	470.590	4.313	1	30		JIEFRO
CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Nc1cccc(S(N)(=O)=O)c1	ZINC000013804284	562994873	/nfs/dbraw/zinc/99/48/73/562994873.db2.gz	NYIFIKNOZGTTCF-UHFFFAOYSA-O	1	0	452.600	4.174	1	30		JIEFRO
Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)C[C@H]([NH2+]Cc2ccccc2)c2ccccc2)CC1	ZINC000013833335	563000375	/nfs/dbraw/zinc/00/03/75/563000375.db2.gz	JGAHZDPLEUWCNS-RRPNLBNLSA-N	1	0	453.590	4.020	1	30		JIEFRO
COc1cc(CC[NH2+]C[C@H](O)CO/N=C2/c3ccccc3[C@@H]3CCCCC[C@]23OC)cc(OC)c1	ZINC000026959248	563038103	/nfs/dbraw/zinc/03/81/03/563038103.db2.gz	YZZKNWDYPFABEZ-VOFOLONISA-N	1	0	482.621	4.064	1	30		JIEFRO
C#CCN(C(=O)[C@H](C)C1(O)CC[NH+](CCc2ccccc2Cl)CC1)c1ccccc1OC	ZINC000027554653	563046290	/nfs/dbraw/zinc/04/62/90/563046290.db2.gz	ROJLUXLBSFMOTM-FQEVSTJZSA-N	1	0	454.998	4.021	1	30		JIEFRO
CC(C)C[C@@H](N[C@H](c1ccc(-c2ccc(N3CC[NH2+]CC3)cc2)cc1)C(F)(F)F)C(=O)NCC#N	ZINC000028523832	563066976	/nfs/dbraw/zinc/06/69/76/563066976.db2.gz	RSIVRPBUNKODPD-DNQXCXABSA-N	1	0	487.570	4.011	1	30		JIEFRO
CC[NH+](CC)CCOc1ccc(CC[C@@H](Cc2cc3cc(C)ccc3oc2=O)C(=O)NO)cc1	ZINC000034851712	563116914	/nfs/dbraw/zinc/11/69/14/563116914.db2.gz	QJCRHWHXKZBHCY-NRFANRHFSA-N	1	0	466.578	4.119	1	30		JIEFRO
C[C@@H](COc1nccc(-c2nc(-c3ccncc3)c(-c3ccc4c(c3)CCC4=NO)[nH]2)n1)[NH+](C)C	ZINC000040407750	563140383	/nfs/dbraw/zinc/14/03/83/563140383.db2.gz	TZAQWGAFQRPCOC-UQVTXDNYSA-N	1	0	469.549	4.049	1	30		JIEFRO
C=CC[N@@H+](Cc1ccc(C(=O)OCCCCC)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F	ZINC000043070882	563166326	/nfs/dbraw/zinc/16/63/26/563166326.db2.gz	YHHGYFIWQQXSOF-MHZLTWQESA-N	1	0	498.574	4.479	1	30		JIEFRO
C[C@H](NC(=O)C(C)(C)NCCC[NH+](C)C)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1	ZINC000045254788	563182539	/nfs/dbraw/zinc/18/25/39/563182539.db2.gz	OCZZZBSQIGLPHN-YADARESESA-N	1	0	455.046	4.363	1	30		JIEFRO
Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/CC[N@@H+]1CC[C@H](NS(C)(=O)=O)[C@H](C)C1	ZINC000045351360	563191825	/nfs/dbraw/zinc/19/18/25/563191825.db2.gz	DEUHHHBUOZFXCN-YJXCYHBTSA-N	1	0	492.649	4.150	1	30		JIEFRO
C=C1CC[C@]([NH2+]C[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)CN1	ZINC000101297965	581091334	/nfs/dbraw/zinc/09/13/34/581091334.db2.gz	COJSAULFNAZMSW-ZRRKCSAHSA-N	1	0	485.619	4.053	1	30		JIEFRO
C=C[C@H]1C[N+]2(CC(=O)c3ccc([N+](=O)[O-])cc3)CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc21	ZINC000028823572	717116332	/nfs/dbraw/zinc/11/63/32/717116332.db2.gz	NJYUQOQFCZDBOX-KAIUPZRDSA-N	1	0	488.564	4.479	1	30		JIEFRO
CCCC=CC(=O)CCc1cc(C[C@H](CCCNC(N)=[NH2+])COC)c(O)c(OC2CCCC2)c1	ZINC000085625114	291522445	/nfs/dbraw/zinc/52/24/45/291522445.db2.gz	KKCLBGJQCMDITG-XFYVYHTKSA-N	1	0	473.658	4.430	1	30	biogenic,in-vitro	JIEFRO
CC[NH+](CC)CCN1c2cc(C#CCO)cc(C(F)(F)F)c2[C@](O)(c2ccc3ccccc3c2)C1=O	ZINC000013471156	562965489	/nfs/dbraw/zinc/96/54/89/562965489.db2.gz	MVCDTDJOWSBHKB-HHHXNRCGSA-N	1	0	496.529	4.127	1	30		JIEFRO
N#Cc1c2nc(-c3cccnc3)nc(N3CC[NH+](CCc4ccc(F)c(F)c4)CC3)c2n2c1CCCC2	ZINC000013559638	562974970	/nfs/dbraw/zinc/97/49/70/562974970.db2.gz	WCEZPLUBCDVBMG-UHFFFAOYSA-N	1	0	499.569	4.344	1	30		JIEFRO
N#Cc1ccc(Cn2cncc2C[NH2+][C@H]2Cc3ccccc3CN(CC3CCCCC3)C2=O)cc1	ZINC000013589491	562977991	/nfs/dbraw/zinc/97/79/91/562977991.db2.gz	GERFWDRHAJVQRY-NDEPHWFRSA-N	1	0	467.617	4.426	1	30		JIEFRO
CCc1[nH+]c(N)nc(N)c1-c1ccc2c(c1)N(CCCC#N)C(=O)[C@](C)(c1cc(F)cc(F)c1)O2	ZINC000014966481	563009272	/nfs/dbraw/zinc/00/92/72/563009272.db2.gz	YTQRMQYHTODFGQ-VWLOTQADSA-N	1	0	478.503	4.093	1	30		JIEFRO
C=CC[N@@H+](CCCN1C=Cc2cc(OC)c(OC)cc2CC1=O)CCc1ccc(OC)c(OC)c1	ZINC000026398994	563027460	/nfs/dbraw/zinc/02/74/60/563027460.db2.gz	JMIYMTHVIZDLSW-UHFFFAOYSA-N	1	0	480.605	4.197	1	30		JIEFRO
CC(C)C[C@H](N[C@H](c1ccc(-c2ccc(N3CC[NH2+]CC3)cc2)cc1)C(F)(F)F)C(=O)NCC#N	ZINC000028523833	563066940	/nfs/dbraw/zinc/06/69/40/563066940.db2.gz	RSIVRPBUNKODPD-BJKOFHAPSA-N	1	0	487.570	4.011	1	30		JIEFRO
COc1ccccc1N1CC[NH+](CCCCNC(=O)c2ccc(C#Cc3ccccc3)cc2)CC1	ZINC000028868965	563083890	/nfs/dbraw/zinc/08/38/90/563083890.db2.gz	GJRMDYLDWDRDIG-UHFFFAOYSA-N	1	0	467.613	4.427	1	30		JIEFRO
COc1ccc(/C=C/C(=O)c2ccc3c(c2)oc(=O)n3CN2CC[NH+](Cc3ccccc3)CC2)cc1	ZINC000028963904	563089272	/nfs/dbraw/zinc/08/92/72/563089272.db2.gz	WTLTVOHJEMEDDW-NTEUORMPSA-N	1	0	483.568	4.275	1	30		JIEFRO
Cc1ccc2oc(=O)c(C[C@@H](CCc3ccc(OCC[NH+]4CCCCC4)cc3)C(=O)NO)cc2c1	ZINC000034852485	563117031	/nfs/dbraw/zinc/11/70/31/563117031.db2.gz	GOUYMPANMMVPFE-JOCHJYFZSA-N	1	0	478.589	4.263	1	30		JIEFRO
C[NH+]1CCN(CCOc2cccc(-c3cncc(C#N)c3Nc3cccc4[nH]ccc43)c2)CC1	ZINC000040876223	563152412	/nfs/dbraw/zinc/15/24/12/563152412.db2.gz	MMVHNEPFDQHBTM-UHFFFAOYSA-N	1	0	452.562	4.471	1	30		JIEFRO
N#Cc1ccccc1N1CC[NH+](C2CCC(NC(=O)c3[nH]nc4cc(C(F)(F)F)ccc43)CC2)CC1	ZINC000045194010	563176881	/nfs/dbraw/zinc/17/68/81/563176881.db2.gz	RCJIZFZERQIEIW-UHFFFAOYSA-N	1	0	496.537	4.317	1	30		JIEFRO
COc1ccc(-c2ccc(NC(=O)c3cccc(C#N)c3)cc2)cc1C[N@@H+]1CCC[C@@H](C(N)=O)C1	ZINC000045302520	563186390	/nfs/dbraw/zinc/18/63/90/563186390.db2.gz	VRZCWIXYYRSIDB-HSZRJFAPSA-N	1	0	468.557	4.183	1	30		JIEFRO
C=CCc1ccccc1OC[C@@H](O)C[NH+]1CCC(N2C(=O)c3cccc4cccc(c43)C2=O)CC1	ZINC000049037068	563199068	/nfs/dbraw/zinc/19/90/68/563199068.db2.gz	XMFURVIUEDHOAW-QHCPKHFHSA-N	1	0	470.569	4.069	1	30		JIEFRO
C[N+]1(CC(=O)c2cccc(F)c2)CC[C@@H](N2CC(c3ccc(F)cc3)(c3ccc(F)cc3)NC2=O)C1	ZINC000034802192	717124794	/nfs/dbraw/zinc/12/47/94/717124794.db2.gz	XONNUPKRLWJHEZ-HSGLFRJESA-O	1	0	494.537	4.475	1	30		JIEFRO
COc1ccc(/N=C2\S/C(=C\c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)N2CC[NH+](C)C)cc1	ZINC000102466694	536613675	/nfs/dbraw/zinc/61/36/75/536613675.db2.gz	WWGKYTVOQWOYFW-QFGKFHJGSA-N	1	0	460.943	4.422	1	30		JIEFRO
C=CCNc1nc(NCC=C)nc(N2CCC([NH2+]C(c3ccccc3)c3ccccc3)CC2)n1	ZINC000013650726	562981336	/nfs/dbraw/zinc/98/13/36/562981336.db2.gz	SREVXSQSXRLKHD-UHFFFAOYSA-N	1	0	455.610	4.415	1	30		JIEFRO
CO/N=C(/c1ccc(Cl)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(C)cc[n+]([O-])c3C)CC2)CC1	ZINC000027519123	563044720	/nfs/dbraw/zinc/04/47/20/563044720.db2.gz	MIEXWOFJBWQLLQ-GNVQSUKOSA-N	1	0	499.055	4.348	1	30		JIEFRO
CO[C@@H]1C[N@H+](C[C@H]2Cc3ccc(C#N)cc3C2)CC[C@H]1n1c2ccc(C)cc2nc1C(C)(C)O	ZINC000029128964	563096565	/nfs/dbraw/zinc/09/65/65/563096565.db2.gz	DDPFMTCKLODLQM-GKBBYZSKSA-N	1	0	458.606	4.121	1	30		JIEFRO
C[NH+]1CCC(NC(=O)c2cnc(C#N)nc2NCC2CCC3(CC3)CC2)(c2ccccc2)CC1	ZINC000040848370	563149588	/nfs/dbraw/zinc/14/95/88/563149588.db2.gz	SOHAERZROOTNSG-UHFFFAOYSA-N	1	0	458.610	4.081	1	30		JIEFRO
COc1ccc(-n2nc(C#N)c3c2C(=O)N(c2ccc(C4(C[NH+]5CCCC5)CC4)cc2)CC3)cc1	ZINC000040980804	563162520	/nfs/dbraw/zinc/16/25/20/563162520.db2.gz	ILIVYKWOPIHRMC-UHFFFAOYSA-N	1	0	467.573	4.083	1	30		JIEFRO
C=CC[N@@H+](Cc1ccc(C(=O)OCCCC)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F	ZINC000043015225	563164543	/nfs/dbraw/zinc/16/45/43/563164543.db2.gz	GZQRCKMUEMAMKJ-SANMLTNESA-N	1	0	484.547	4.089	1	30		JIEFRO
COc1ccc(-c2ccc(CNC(=O)c3ccc(C#N)cc3)c(F)c2)cc1CN1CCC[N@H+](C)CC1	ZINC000045303042	563186932	/nfs/dbraw/zinc/18/69/32/563186932.db2.gz	UMQBCYMSRNKPNE-UHFFFAOYSA-N	1	0	486.591	4.440	1	30		JIEFRO
C[N+]1(CC(=O)c2ccccc2)CC[C@@H](N2CC(c3ccc(F)cc3)(c3ccc(F)cc3)NC2=O)C1	ZINC000034802191	717124739	/nfs/dbraw/zinc/12/47/39/717124739.db2.gz	BDWGATIFULLOLF-NHYGQJMQSA-O	1	0	476.547	4.335	1	30		JIEFRO
CC#Cc1ccc(-c2ccc(C(=O)[C@@H]3CC[C@@H](CNC(=[NH2+])NC)[C@@H]4C=c5ccccc5=C[C@@H]34)s2)s1	ZINC000085592346	291519869	/nfs/dbraw/zinc/51/98/69/291519869.db2.gz	KGUQCKKDPGKNQW-IGABQKFOSA-N	1	0	499.705	4.308	1	30	biogenic,in-vitro	JIEFRO
C[NH+](C)C/C=C/C(=O)Nc1cc2c(cn1)ncc(C#N)c2Nc1cccc(Br)c1	ZINC000000602923	562918561	/nfs/dbraw/zinc/91/85/61/562918561.db2.gz	MFFPMIGCSMORHY-QPJJXVBHSA-N	1	0	451.328	4.064	1	30		JIEFRO
CCO/N=C(\c1ccc(F)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(C)cc[n+]([O-])c3C)CC2)CC1	ZINC000013474997	562966887	/nfs/dbraw/zinc/96/68/87/562966887.db2.gz	RKBTUANFFZVZKX-URGPHPNLSA-N	1	0	496.627	4.223	1	30		JIEFRO
C=CCNc1nc(NCC=C)[nH+]c(NN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1	ZINC000013650719	562981256	/nfs/dbraw/zinc/98/12/56/562981256.db2.gz	AOUGNIMACXGXJC-UHFFFAOYSA-N	1	0	492.578	4.080	1	30		JIEFRO
COc1ccc(-n2nc(C#N)c3nc(C)n(-c4ccc(-c5ccccc5C[NH+](C)C)cc4)c(=O)c32)cc1	ZINC000014950541	563007172	/nfs/dbraw/zinc/00/71/72/563007172.db2.gz	WPDOZNXOLFQHAY-UHFFFAOYSA-N	1	0	490.567	4.489	1	30		JIEFRO
COC(=O)C1=C(C)N(Cc2ccccc2)C(NCCc2ccccn2)=[NH+][C@H]1c1cccc(F)c1	ZINC000015937392	563012393	/nfs/dbraw/zinc/01/23/93/563012393.db2.gz	OTIGNIYTQKIYDO-VWLOTQADSA-N	1	0	458.537	4.413	3	30		JIEFRO
N#Cc1ccc(Cn2cncc2C[NH2+][C@@H]2Cc3ccccc3CN(c3cc(F)cc(F)c3)C2=O)cc1	ZINC000027873269	563052571	/nfs/dbraw/zinc/05/25/71/563052571.db2.gz	FQELRMKFQZFXCH-HHHXNRCGSA-N	1	0	483.522	4.329	1	30		JIEFRO
C[NH+](C)CCN[C@H](C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(F)cc1	ZINC000034804102	563116406	/nfs/dbraw/zinc/11/64/06/563116406.db2.gz	SWGQDPWKPYZEEH-SFHVURJKSA-N	1	0	465.413	4.372	1	30		JIEFRO
O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1ccncc1	ZINC000103290287	717146625	/nfs/dbraw/zinc/14/66/25/717146625.db2.gz	KJVFBVSHMIQWFW-SLRLHWDHSA-O	1	0	450.603	4.399	1	30		JIEFRO
Cc1cc(NC(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)ncn1	ZINC000103291438	717146934	/nfs/dbraw/zinc/14/69/34/717146934.db2.gz	FNMHYIRJZOVBNE-HBUOLCFLSA-O	1	0	465.618	4.103	1	30		JIEFRO
C=C1C[C@]2(CC[C@H]([NH+]3CCCC3)[C@@H](N(C)C(=O)Cc3ccc(Cl)c(Cl)c3)C2)OC1=O	ZINC000013456652	562965221	/nfs/dbraw/zinc/96/52/21/562965221.db2.gz	AIGXNGMYDUNNBN-JTAQYXEDSA-N	1	0	451.394	4.253	1	30		JIEFRO
CCCCCCC[C@H](CC(=O)CS)C(=O)N[C@@H](CC(C)C)C(=O)NC(=O)[C@@H](CC(C)C)[NH2+]CC	ZINC000034801695	563115648	/nfs/dbraw/zinc/11/56/48/563115648.db2.gz	ITKSAJKSHOIQGV-MZYLBHOOSA-N	1	0	499.762	4.050	1	30		JIEFRO
CC[NH+](CC)CCOc1ccc(CC[C@@H](Cc2cc3ccc(C)cc3oc2=O)C(=O)NO)cc1	ZINC000034851724	563116938	/nfs/dbraw/zinc/11/69/38/563116938.db2.gz	UNOIUBNRWWBQDJ-QFIPXVFZSA-N	1	0	466.578	4.119	1	30		JIEFRO
N#Cc1ncc(C(=O)N[C@@H](Cc2ccccc2)C[NH+]2CCCC2)c(NCC2CCC3(CC3)CC2)n1	ZINC000040380693	563137679	/nfs/dbraw/zinc/13/76/79/563137679.db2.gz	ZFWPNYQSYFERIU-QHCPKHFHSA-N	1	0	472.637	4.167	1	30		JIEFRO
Cc1ccc(C(=O)Nc2ccc(CN3CC[NH+](C)CC3)c(Cl)c2)cc1C#Cc1cnc2cccnn12	ZINC000053243704	563205367	/nfs/dbraw/zinc/20/53/67/563205367.db2.gz	SSMGHCKFVYUXLG-UHFFFAOYSA-N	1	0	499.018	4.091	1	30		JIEFRO
O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1ccccn1	ZINC000103290281	717146498	/nfs/dbraw/zinc/14/64/98/717146498.db2.gz	UYYIYNBXGLEYLK-WITHESGTSA-O	1	0	450.603	4.399	1	30		JIEFRO
N#Cc1ccc(Cn2cncc2C[NH2+][C@H]2Cc3ccccc3CN(Cc3ccccc3)C2=O)cc1	ZINC000003945442	562930475	/nfs/dbraw/zinc/93/04/75/562930475.db2.gz	CXLOTEIXOSAUFS-NDEPHWFRSA-N	1	0	461.569	4.046	1	30		JIEFRO
O=C(C#CCC[NH+]1CCCCC1)Nc1cc2c(cn1)ncnc2Nc1ccc(F)c(Cl)c1	ZINC000013682444	562984180	/nfs/dbraw/zinc/98/41/80/562984180.db2.gz	FKXXCQSSSCJHOZ-UHFFFAOYSA-N	1	0	452.921	4.379	1	30		JIEFRO
[NH3+][C@@H](CS)C(=O)Nc1ccc(NC(=O)Cc2cccc3ccccc32)c(C(=O)c2ccccc2)c1	ZINC000013863780	563003503	/nfs/dbraw/zinc/00/35/03/563003503.db2.gz	OIPHUNISSZOMOG-DEOSSOPVSA-N	1	0	483.593	4.448	1	30		JIEFRO
COc1ccc(-n2nc(C#N)c3ncn(-c4ccc(-c5ccccc5C[NH+](C)C)cc4)c(=O)c32)cc1	ZINC000014950538	563007125	/nfs/dbraw/zinc/00/71/25/563007125.db2.gz	OQYKUOCGCZXLBD-UHFFFAOYSA-N	1	0	476.540	4.180	1	30		JIEFRO
CSc1ccc(Cc2nn(CN3CC[NH+](C)CC3)c(=S)n2/N=C/c2ccc(C)cc2)cc1	ZINC000028712453	563076943	/nfs/dbraw/zinc/07/69/43/563076943.db2.gz	NGLVDVGMDXIGOG-KOEQRZSOSA-N	1	0	466.680	4.122	1	30		JIEFRO
CC[NH+](CC)CCOc1ccc(CC[C@H](Cc2cc3cc(C)ccc3oc2=O)C(=O)NO)cc1	ZINC000034851713	563116960	/nfs/dbraw/zinc/11/69/60/563116960.db2.gz	QJCRHWHXKZBHCY-OAQYLSRUSA-N	1	0	466.578	4.119	1	30		JIEFRO
C=C[C@@H](c1nn2ccc(Cl)c2c(=O)n1Cc1ccccc1)N(CCC[NH3+])C(=O)c1ccc(C)cc1	ZINC000036184697	563123671	/nfs/dbraw/zinc/12/36/71/563123671.db2.gz	RAIFAMGTXAXRQZ-QHCPKHFHSA-N	1	0	490.007	4.224	1	30		JIEFRO
C=CC[N@@H+](Cc1ccc(C(=O)OCCCCC)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	ZINC000043070878	563166237	/nfs/dbraw/zinc/16/62/37/563166237.db2.gz	YHHGYFIWQQXSOF-HHHXNRCGSA-N	1	0	498.574	4.479	1	30		JIEFRO
CC(C)[C@@H]1CN(C2=CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5C[C@H](O)[C@H]([C@H](C)[NH+](C)C)[C@@]5(C)CC[C@@H]43)C2=O)C1=O	ZINC000044361625	563172255	/nfs/dbraw/zinc/17/22/55/563172255.db2.gz	UOUGFQVCCBWYHB-FDBJBNRWSA-N	1	0	470.698	4.353	1	30		JIEFRO
N#Cc1c(-c2cccc(NC(=O)CC[NH3+])c2)cc(-c2ccccc2N)nc1NC(=O)c1ccccc1	ZINC000049808016	563204283	/nfs/dbraw/zinc/20/42/83/563204283.db2.gz	ZHEFFNZUZRYFER-UHFFFAOYSA-N	1	0	476.540	4.409	1	30		JIEFRO
C=C[C@H]1C[N+]2(CC(=O)c3ccc([N+](=O)[O-])cc3)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc21	ZINC000028823569	717115636	/nfs/dbraw/zinc/11/56/36/717115636.db2.gz	NJYUQOQFCZDBOX-SVDCUEFWSA-N	1	0	488.564	4.479	1	30		JIEFRO
Cc1cncc(NC(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)n1	ZINC000103278217	717146562	/nfs/dbraw/zinc/14/65/62/717146562.db2.gz	KITBYKJLSNGKPT-HBUOLCFLSA-O	1	0	465.618	4.103	1	30		JIEFRO
Cc1nccc(NC(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)n1	ZINC000103291436	717146953	/nfs/dbraw/zinc/14/69/53/717146953.db2.gz	VCQIKBRVJZPEMB-HBUOLCFLSA-O	1	0	465.618	4.103	1	30		JIEFRO
N#Cc1ccc(Cn2cncc2C[NH2+][C@@H]2Cc3ccccc3CN(Cc3ccccc3)C2=O)cc1	ZINC000000603831	562918639	/nfs/dbraw/zinc/91/86/39/562918639.db2.gz	CXLOTEIXOSAUFS-MUUNZHRXSA-N	1	0	461.569	4.046	1	30		JIEFRO
Cn1cncc1[C@@](C)([NH3+])c1ccc(C#N)c(Oc2cccc([C@]3(C)CCCCN(C)C3=O)c2)c1	ZINC000013523567	562971262	/nfs/dbraw/zinc/97/12/62/562971262.db2.gz	LIRHXIGWHONJAQ-SVBPBHIXSA-N	1	0	457.578	4.206	1	30		JIEFRO
N#Cc1ccc(Cn2cncc2C[NH2+][C@@H]2Cc3ccccc3CN(c3cccc(F)c3)C2=O)cc1	ZINC000013589493	562978028	/nfs/dbraw/zinc/97/80/28/562978028.db2.gz	QKWVXFYKJWTMMF-HHHXNRCGSA-N	1	0	465.532	4.190	1	30		JIEFRO
CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Nc1ccccc1S(N)(=O)=O	ZINC000013804275	562994856	/nfs/dbraw/zinc/99/48/56/562994856.db2.gz	KCCOEPJIXJUDQI-UHFFFAOYSA-O	1	0	452.600	4.174	1	30		JIEFRO
[NH3+][C@@H](CS)C(=O)Nc1ccc(NC(=O)Cc2ccc3ccccc3c2)c(C(=O)c2ccccc2)c1	ZINC000013863781	563003558	/nfs/dbraw/zinc/00/35/58/563003558.db2.gz	JSRBFPUGRGUQAI-DEOSSOPVSA-N	1	0	483.593	4.448	1	30		JIEFRO
N#Cc1ccc(Cn2cncc2C[NH2+][C@@H]2Cc3ccccc3CN(Cc3ccc(F)cc3F)C2=O)cc1	ZINC000027866296	563052288	/nfs/dbraw/zinc/05/22/88/563052288.db2.gz	BQMDSBZYLBSEIH-MUUNZHRXSA-N	1	0	497.549	4.325	1	30		JIEFRO
C[NH+]1CCN(CCCNc2cc3c(cn2)ncc(C#N)c3Nc2ccc(F)c(Cl)c2)CC1	ZINC000028529460	563068426	/nfs/dbraw/zinc/06/84/26/563068426.db2.gz	HNDCLVVBDGSSPD-UHFFFAOYSA-N	1	0	453.953	4.087	1	30		JIEFRO
COC1=C[C@H](C(=O)NC2CC[NH+](Cc3ccccc3)CC2)[C@@]2(C)Cc3ccccc3[C@H]2CC1=O	ZINC000038142279	563131362	/nfs/dbraw/zinc/13/13/62/563131362.db2.gz	NHICCWGVFXWRNM-MIHVYDCKSA-N	1	0	458.602	4.233	3	30		JIEFRO
Cc1cc2c(cc1OCCCN1CC[NH+](C)CC1)ncc(C#N)c2Nc1nc2ccccc2[nH]1	ZINC000040974500	563161733	/nfs/dbraw/zinc/16/17/33/563161733.db2.gz	CNSPDJCKWOBPKV-UHFFFAOYSA-N	1	0	455.566	4.051	1	30		JIEFRO
C=CCNC(=[NH2+])SCCCN1C(=O)C2=C(C1=O)N1c3ccccc3C[C@@H]1c1cccc3ccn2c31	ZINC000042891869	563163691	/nfs/dbraw/zinc/16/36/91/563163691.db2.gz	LIAFRECYLMRUSI-OAQYLSRUSA-N	1	0	483.597	4.130	1	30		JIEFRO
NC(=[NH2+])NCCCOc1ccccc1C(=O)Nc1nc2ccc(Oc3ccccc3)cc2s1	ZINC000043013835	563164325	/nfs/dbraw/zinc/16/43/25/563164325.db2.gz	QBIFLSAZDLIDGI-UHFFFAOYSA-N	1	0	461.547	4.383	1	30		JIEFRO
Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/CC[N@@H+]1CC[C@@H](NS(C)(=O)=O)[C@H](C)C1	ZINC000045351364	563191848	/nfs/dbraw/zinc/19/18/48/563191848.db2.gz	DEUHHHBUOZFXCN-RNJIHJBZSA-N	1	0	492.649	4.150	1	30		JIEFRO
C=C(c1cccc(C2([NH2+]C[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(C)=O)CC2)c1)C(F)(F)F	ZINC000060327932	563209504	/nfs/dbraw/zinc/20/95/04/563209504.db2.gz	PMWZKFRZXLTHEJ-FCHUYYIVSA-N	1	0	468.466	4.227	1	30		JIEFRO
C[N@+]1(CC(=O)c2cccc(F)c2)CC[C@@H](N2CC(c3ccc(F)cc3)(c3ccc(F)cc3)NC2=O)C1	ZINC000253686567	717167974	/nfs/dbraw/zinc/16/79/74/717167974.db2.gz	XONNUPKRLWJHEZ-GZGVDWRWSA-O	1	0	494.537	4.475	1	30		JIEFRO
CC(C)[C@](C#N)(CCC[NH+]1CCN(CCOc2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1	ZINC000013488239	562968169	/nfs/dbraw/zinc/96/81/69/562968169.db2.gz	WHNXORSCUOFELA-AREMUKBSSA-N	1	0	450.583	4.489	1	30		JIEFRO
CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(N3CC[NH+](CC(C)(C)O)CC3)cc2)c1	ZINC000013525716	562971434	/nfs/dbraw/zinc/97/14/34/562971434.db2.gz	NTKXMIPSJBNQQD-AREMUKBSSA-N	1	0	462.638	4.016	1	30		JIEFRO
C[C@@H](NC(=O)c1cc(OCC(=O)NCCCCC[NH3+])cc(-c2ccccc2C#N)c1)c1ccccc1	ZINC000013585512	562976346	/nfs/dbraw/zinc/97/63/46/562976346.db2.gz	YUEZQFWNMDKTLS-OAQYLSRUSA-N	1	0	484.600	4.340	1	30		JIEFRO
C=CCNc1nc(NCC=C)nc(N2CCC([NH2+]C[C@@H]3c4ccccc4COc4ccccc43)CC2)n1	ZINC000013650747	562981437	/nfs/dbraw/zinc/98/14/37/562981437.db2.gz	ZVRXLOKSPOXZHR-RUZDIDTESA-N	1	0	497.647	4.350	1	30		JIEFRO
Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1-c1ccc(OCCN2CC[NH+](CCO)CC2)cc1	ZINC000040429378	563143335	/nfs/dbraw/zinc/14/33/35/563143335.db2.gz	IFPLUMSPGLKAOT-UHFFFAOYSA-N	1	0	496.615	4.142	1	30		JIEFRO
CCOc1ccc(-c2cc3c(ncn3CCC[NH+]3CCOCC3)c(C#N)n2)cc1C(F)(F)F	ZINC000043153892	563168020	/nfs/dbraw/zinc/16/80/20/563168020.db2.gz	MCSWMEWSUXLNDE-UHFFFAOYSA-N	1	0	459.472	4.110	1	30		JIEFRO
Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1-c1cc2cc(C[NH2+]C[C@@H](O)CO)ccc2o1	ZINC000045324064	563189041	/nfs/dbraw/zinc/18/90/41/563189041.db2.gz	XYKVGXVSUAFNLB-HXUWFJFHSA-N	1	0	467.529	4.343	1	30		JIEFRO
C[C@@](C(=O)O[C@H]1C[N+]2(CC(=O)Nc3cccc(F)c3)CCC1CC2)(c1ccccc1)N1CCCCC1	ZINC000073160387	717133569	/nfs/dbraw/zinc/13/35/69/717133569.db2.gz	FKEWCZKTNYQRTE-ZXZDCFMOSA-O	1	0	494.631	4.318	1	30		JIEFRO
Cc1cc(NC(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)no1	ZINC000103288794	717146696	/nfs/dbraw/zinc/14/66/96/717146696.db2.gz	BDNNTVNLAANSTK-HZCURFCSSA-O	1	0	454.591	4.301	1	30		JIEFRO
C[N@@+]1(CC(=O)c2ccsc2)CC[C@@H](N2CC(c3ccc(F)cc3)(c3ccc(F)cc3)NC2=O)C1	ZINC000253684832	717167703	/nfs/dbraw/zinc/16/77/03/717167703.db2.gz	RCWPNVPTHVJCPA-SLGOVJDISA-O	1	0	482.576	4.397	1	30		JIEFRO
CO/N=C(\c1ccc(Cl)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(C)cc[n+]([O-])c3C)CC2)CC1	ZINC000013474995	562966884	/nfs/dbraw/zinc/96/68/84/562966884.db2.gz	MIEXWOFJBWQLLQ-XLVZBRSZSA-N	1	0	499.055	4.348	1	30		JIEFRO
CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Nc1ccc(S(N)(=O)=O)cc1	ZINC000013804295	562994850	/nfs/dbraw/zinc/99/48/50/562994850.db2.gz	PVKXFSPDWSVYCT-UHFFFAOYSA-O	1	0	452.600	4.174	1	30		JIEFRO
Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@H]([NH2+]Cc2ccccc2)c2ccccc2)CC1	ZINC000013833336	563000358	/nfs/dbraw/zinc/00/03/58/563000358.db2.gz	JGAHZDPLEUWCNS-SVBPBHIXSA-N	1	0	453.590	4.020	1	30		JIEFRO
Cc1nn(CN2CC[NH+](C)CC2)c(=S)n1/N=C/c1ccc(-c2ccc(Cl)cc2Cl)o1	ZINC000019365757	563014962	/nfs/dbraw/zinc/01/49/62/563014962.db2.gz	XBMYZQQBURDSQL-FSJBWODESA-N	1	0	465.410	4.376	1	30		JIEFRO
COC[C@H]1CCC[N@@H+]1CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1	ZINC000026650785	563032103	/nfs/dbraw/zinc/03/21/03/563032103.db2.gz	RLNZIWVIDMGNEN-HXUWFJFHSA-N	1	0	494.393	4.189	1	30		JIEFRO
CNC(=[NH2+])N(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1	ZINC000028099250	563055960	/nfs/dbraw/zinc/05/59/60/563055960.db2.gz	ZZWYWUIPVCUVLM-UHFFFAOYSA-N	1	0	485.375	4.269	1	30		JIEFRO
N#CCNC(=O)C1(N[C@H](c2ccc(-c3ccc(N4CC[NH2+]CC4)cc3)cc2)C(F)(F)F)CCCCC1	ZINC000028525739	563067750	/nfs/dbraw/zinc/06/77/50/563067750.db2.gz	BWTADDUGYRQSQU-XMMPIXPASA-N	1	0	499.581	4.299	1	30		JIEFRO
Cc1ccc(NC(=O)N(CC[N@@H+]2CC[C@@H](O)C2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)cc1F	ZINC000028649828	563073624	/nfs/dbraw/zinc/07/36/24/563073624.db2.gz	BUBVKAPGUNTLPP-RHQYCBDASA-N	1	0	476.596	4.417	1	30		JIEFRO
O=C1C(=Cc2ccc3ccccc3c2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@@H]1O5	ZINC000036269731	563124971	/nfs/dbraw/zinc/12/49/71/563124971.db2.gz	COXHSSWZQBEBOP-VULNZKMSSA-N	1	0	479.576	4.372	1	30		JIEFRO
O=C1C(=Cc2ccc3ccccc3c2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@@H]1O5	ZINC000036269736	563125058	/nfs/dbraw/zinc/12/50/58/563125058.db2.gz	COXHSSWZQBEBOP-MFKGGHBCSA-N	1	0	479.576	4.372	1	30		JIEFRO
CCCC[NH+](CC#Cc1cn([C@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)NC(C)C)O2)nn1)CCCC	ZINC000040420461	563141388	/nfs/dbraw/zinc/14/13/88/563141388.db2.gz	PAJYMTXADQQATF-YQIMAOPZSA-N	1	0	459.679	4.191	1	30		JIEFRO
COCCCn1c2ccccc2nc1CN1c2ccccc2/C(=N\OCCC[NH+]2CCCCC2)C1=O	ZINC000042989603	563163863	/nfs/dbraw/zinc/16/38/63/563163863.db2.gz	QGXOGEBUGACYOK-KDJFERLWSA-N	1	0	489.620	4.216	1	30		JIEFRO
N#Cc1cccc(NC(=O)c2ccc(S(=O)(=O)NC[C@H]3CCC[N@@H+]3CC3CCCCC3)cc2)c1	ZINC000045189097	563175044	/nfs/dbraw/zinc/17/50/44/563175044.db2.gz	YCAYXDRWPXYJPB-XMMPIXPASA-N	1	0	480.634	4.134	1	30		JIEFRO
CC[NH+](CC)CCCOc1ccc(Nc2nccc(-c3ccc(C(=O)NCC#N)cc3)n2)cc1	ZINC000049018961	563197453	/nfs/dbraw/zinc/19/74/53/563197453.db2.gz	GZEDYEUOAMGZBJ-UHFFFAOYSA-N	1	0	458.566	4.251	1	30		JIEFRO
Cc1cnc(NC(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)cn1	ZINC000103278215	717146651	/nfs/dbraw/zinc/14/66/51/717146651.db2.gz	HEQXYQJRXHSDHG-HBUOLCFLSA-O	1	0	465.618	4.103	1	30		JIEFRO
C[NH+](C)C[C@@H](O)COc1ccc(Nc2cc(N(CC#N)c3cc(Cl)ccc3Cl)ncn2)cc1	ZINC000013537911	562972852	/nfs/dbraw/zinc/97/28/52/562972852.db2.gz	UHPKVNVPEONGAY-GOSISDBHSA-N	1	0	487.391	4.490	1	30		JIEFRO
COc1cc2c(cc1OCCCN1CC[NH+](C)CC1)ncc(C#N)c2N[C@@H]1C[C@H]1c1ccccc1	ZINC000028952925	563087836	/nfs/dbraw/zinc/08/78/36/563087836.db2.gz	YSFGCARYACLFDS-WIOPSUGQSA-N	1	0	471.605	4.099	1	30		JIEFRO
O=C1C(=Cc2cccc3ccccc23)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@@H]1O5	ZINC000036269747	563125011	/nfs/dbraw/zinc/12/50/11/563125011.db2.gz	LDINXOXSKGHJMD-VYIHTGLHSA-N	1	0	479.576	4.372	1	30		JIEFRO
COc1ccccc1CN[C@H]1C2CC[N+](CC(N)=O)(CC2)[C@H]1C(c1ccccc1)c1ccccc1	ZINC000036323574	563125795	/nfs/dbraw/zinc/12/57/95/563125795.db2.gz	MEAHGWNSKVULCO-XPPBJISJSA-O	1	0	470.637	4.080	1	30		JIEFRO
CN1c2ccccc2[C@@]2(C1=O)[N@H+](C)C[C@H](c1ccccc1)[C@]21CN(C)C/C(=C\c2ccccc2)C1=O	ZINC000040914827	563155393	/nfs/dbraw/zinc/15/53/93/563155393.db2.gz	KASBSYWVGAMOHV-XVAJCURXSA-N	1	0	477.608	4.172	1	30		JIEFRO
C[NH2+]Cc1cc(O)cc2c1[C@H]1C=C[C@H]2C#C[C@@H]2[C@@]3(CC[C@@H](C(C)(C)O3)[C@@]2([NH3+])CCO)[C@H]2CCC[C@@H]1C2	ZINC000085543092	560071111	/nfs/dbraw/zinc/07/11/11/560071111.db2.gz	JTWWCQUCYJULHQ-VDICSVJQSA-N	1	0	490.688	4.326	1	30	biogenic,in-vitro	JIEFRO
CC[C@@]1(c2cccc(Oc3cc([C@H]([NH3+])c4cncn4C)ccc3C#N)c2)CCCCN(C)C1=O	ZINC000013523516	562971118	/nfs/dbraw/zinc/97/11/18/562971118.db2.gz	ZFBGYVVVVKZTFW-BDYUSTAISA-N	1	0	457.578	4.422	1	30		JIEFRO
N#Cc1cccc([C@@]23C[C@@H]2[C@H](N(CC[N@H+]2CC[C@@H](O)C2)C(=O)Nc2ccc(F)c(Cl)c2)CC3)c1	ZINC000013685116	562984305	/nfs/dbraw/zinc/98/43/05/562984305.db2.gz	OSEWYJWQLIPRDD-LXRCUPKFSA-N	1	0	482.987	4.372	1	30		JIEFRO
COC(=O)C1=C(C)N(CC2CC2)C(NCc2cc(OC)c(OC)c(OC)c2)=[NH+][C@H]1c1ccccc1	ZINC000015935497	563011934	/nfs/dbraw/zinc/01/19/34/563011934.db2.gz	YEZAMMMPHOQTIA-DEOSSOPVSA-N	1	0	479.577	4.072	3	30		JIEFRO
N#Cc1cccc([C@@]23C[C@@H]2C[C@H](N(CC[N@H+]2CC[C@@H](O)C2)C(=O)Nc2cc(F)cc(F)c2)CC3)c1	ZINC000028649819	563073695	/nfs/dbraw/zinc/07/36/95/563073695.db2.gz	SDBPFRZUAXGJJQ-JWJOSLRUSA-N	1	0	480.559	4.247	1	30		JIEFRO
CC[N@@H+]1CCC[C@@H](Nc2nc(NC(=N)Nc3ccc(Cl)cc3)nc(C(Cl)(Cl)Cl)n2)C1	ZINC000029564743	563107292	/nfs/dbraw/zinc/10/72/92/563107292.db2.gz	NLTRLEOJEDMQCI-CYBMUJFWSA-N	1	0	492.242	4.306	1	30		JIEFRO
C[C@@H]1CN(c2cccc3c2nc(-c2cncc(C#N)c2)n3CC[NH2+]Cc2ccccc2)C[C@@H](C)O1	ZINC000045190684	563175703	/nfs/dbraw/zinc/17/57/03/563175703.db2.gz	CGUNQLXSGZZGBF-NHCUHLMSSA-N	1	0	466.589	4.373	1	30		JIEFRO
N#Cc1ccc(CCOc2cc(C(=O)NCC3CCN(c4cc[nH+]cc4)CC3)ccc2F)cc1	ZINC000013643369	562980490	/nfs/dbraw/zinc/98/04/90/562980490.db2.gz	MWAZJUSHGPEJEM-UHFFFAOYSA-N	1	0	458.537	4.360	1	30		JIEFRO
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@@]43C)[C@@]1(O)CC[C@@H]2C=NNC(N)=[NH+]c1ccccc1	ZINC000013757547	562988819	/nfs/dbraw/zinc/98/88/19/562988819.db2.gz	DHNUMJLTUCMLCP-YFTOLRCCSA-N	1	0	452.643	4.343	1	30		JIEFRO
COC[C@@H]1CCC[N@@H+]1CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1	ZINC000013863663	563003446	/nfs/dbraw/zinc/00/34/46/563003446.db2.gz	RLNZIWVIDMGNEN-FQEVSTJZSA-N	1	0	494.393	4.189	1	30		JIEFRO
CC(C)[N@H+](C)CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1	ZINC000013863657	563003471	/nfs/dbraw/zinc/00/34/71/563003471.db2.gz	INNDLQJCKYFJTJ-UHFFFAOYSA-N	1	0	452.356	4.418	1	30		JIEFRO
CC(C)C[C@@H](N[C@@H](c1ccc(-c2ccc(N3CC[NH2+]CC3)cc2)cc1)C(F)(F)F)C(=O)NCC#N	ZINC000028523831	563066988	/nfs/dbraw/zinc/06/69/88/563066988.db2.gz	RSIVRPBUNKODPD-RPWUZVMVSA-N	1	0	487.570	4.011	1	30		JIEFRO
N=C(Nc1ccc2nc(NC3CC[NH+](CCc4c[nH]cn4)CC3)sc2c1)c1cccs1	ZINC000028818929	563080300	/nfs/dbraw/zinc/08/03/00/563080300.db2.gz	AJUMWQHTJSVBPG-UHFFFAOYSA-N	1	0	451.625	4.237	1	30		JIEFRO
O=C(/C=C/c1ccccc1)c1ccc2c(c1)oc(=O)n2CN1CC[NH+](Cc2ccccc2)CC1	ZINC000028963872	563089328	/nfs/dbraw/zinc/08/93/28/563089328.db2.gz	BANMNJRWUOGDGS-SDNWHVSQSA-N	1	0	453.542	4.266	1	30		JIEFRO
C=C1O/C(=C/I)C[C@H](c2ccc(NC(N)=[NH2+])cc2)[C@H]1NC(=O)c1ccccc1	ZINC000029208850	563098421	/nfs/dbraw/zinc/09/84/21/563098421.db2.gz	VDFLZCNIGASUGO-FESWLXLESA-N	1	0	488.329	4.085	1	30		JIEFRO
CCCCCCC[C@H](CC(=O)CS)C(=O)N[C@@H](CC(C)C)C(=O)NC(=O)[C@H](CC(C)C)[NH2+]CC	ZINC000034801696	563115622	/nfs/dbraw/zinc/11/56/22/563115622.db2.gz	ITKSAJKSHOIQGV-PUHATCMVSA-N	1	0	499.762	4.050	1	30		JIEFRO
C[NH+]1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CCc3cc(C#N)ccc3C2)CC1	ZINC000036351907	563127198	/nfs/dbraw/zinc/12/71/98/563127198.db2.gz	GQQWSGJBHQVUSW-HSZRJFAPSA-N	1	0	484.019	4.380	1	30		JIEFRO
C[N@@+]1(CC(=O)c2cccc(F)c2)CC[C@@H](N2CC(c3ccc(F)cc3)(c3ccc(F)cc3)NC2=O)C1	ZINC000253686574	717168009	/nfs/dbraw/zinc/16/80/09/717168009.db2.gz	XONNUPKRLWJHEZ-QCBOHVIISA-O	1	0	494.537	4.475	1	30		JIEFRO