smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc(CC(=O)Nc2ccc(NC(=O)[C@@H]([NH3+])CS)cc2C(=O)c2ccccc2)cc1	ZINC000013863784	563013471	/nfs/dbraw/zinc/01/34/71/563013471.db2.gz	FWCVPCBOIZCNOC-NRFANRHFSA-N	1	0	447.560	3.603	1	30		IHEFRO
Cc1nn(Cc2ccccc2Cl)c(C)c1C[N@H+](C)C[C@H](O)COc1ccc(C#N)cc1	ZINC000027029466	563038955	/nfs/dbraw/zinc/03/89/55/563038955.db2.gz	XYKRRSKYFPOBFH-NRFANRHFSA-N	1	0	438.959	3.945	1	30		IHEFRO
CCCCCCCCCC[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	ZINC000044157118	563121717	/nfs/dbraw/zinc/12/17/17/563121717.db2.gz	SKBZSVBXIHSKJJ-CDJZJNNCSA-N	1	0	443.625	3.818	1	30		IHEFRO
C[C@]12CC[C@@H]3[C@@H]([C@H]1CC[C@@]2(O)C#Cc1ccc(C[NH3+])cc1)[C@@H](O)C=C1C[C@@H](O)CC[C@@]13C	ZINC000061946486	563151255	/nfs/dbraw/zinc/15/12/55/563151255.db2.gz	YCCLJGNLWYJWRA-SZBPQHIQSA-N	1	0	435.608	3.522	3	30		IHEFRO
CC[NH+](CC)C[C@@H]1[C@H]2CO[C@@]3(CC=C(C)C)C(=O)[C@@H]1C=C1C(=O)c4c(O)cccc4O[C@]123	ZINC000095589276	563189545	/nfs/dbraw/zinc/18/95/45/563189545.db2.gz	VFUFOXDUKHJXBX-VKXTXZSLSA-N	1	0	437.536	3.545	1	30		IHEFRO
CC[C@H]1C#CC[C@H](Cc2ccc(O)c(OC3CC[NH2+]CC3)c2)[C@@H](OC(C)=O)C[C@@H](O)CC1	ZINC000085628349	291367685	/nfs/dbraw/zinc/36/76/85/291367685.db2.gz	XCPKFKHVDNFXLX-RBODFLQRSA-N	1	0	443.584	3.578	1	30	biogenic,in-vitro	IHEFRO
COc1ccc(C(=NNC(N)=[NH2+])[C@H](c2ccc(OC)cc2)[C@@H]2OC(=O)c3ccccc32)cc1	ZINC000005809885	562944772	/nfs/dbraw/zinc/94/47/72/562944772.db2.gz	SCDHEMCYZBPAHK-DBQLKHRMSA-N	1	0	444.491	3.586	1	30		IHEFRO
C#C[C@H](c1cccnc1C)N1CCN(C(=O)C[NH2+]C(c2ccccc2)c2ccccc2)CC1	ZINC000013833163	563011669	/nfs/dbraw/zinc/01/16/69/563011669.db2.gz	AFOGUCKEGAZFKY-AREMUKBSSA-N	1	0	438.575	3.588	1	30		IHEFRO
NC(=[NH2+])NN=Cc1cc(Br)ccc1OCc1ccc(Br)cc1	ZINC000028888461	563068210	/nfs/dbraw/zinc/06/82/10/563068210.db2.gz	DHFRDDVNZWBNEH-DNTJNYDQSA-N	1	0	426.112	3.608	1	30		IHEFRO
C=CC[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]21C=C[C@](OC)([C@@H]3O5)[C@H]([C@@](C)(O)CCC)C1	ZINC000000607701	562918783	/nfs/dbraw/zinc/91/87/83/562918783.db2.gz	OSQIRUUENNTOQL-BNZBFHNMSA-N	1	0	437.580	3.720	1	30	in-man	IHEFRO
CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@H]3CNC4=C(C[NH+](C)C)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000026396103	563031732	/nfs/dbraw/zinc/03/17/32/563031732.db2.gz	XJABMIVRKIDJCJ-PNHDBRANSA-N	1	0	429.649	3.702	1	30		IHEFRO
CC(C)(C)Cn1c(CN2c3ccc(F)cc3C3(CC[NH2+]CC3)C2=O)cc2cnc(C#N)nc21	ZINC000028958263	563070547	/nfs/dbraw/zinc/07/05/47/563070547.db2.gz	RDHIHRXXXLHRIW-UHFFFAOYSA-N	1	0	446.530	3.656	1	30		IHEFRO
O=C(Nc1ccccc1)N1CCCC[N@H+]2[C@@H](C1)[C@H](c1ccc(C#CC3CC3)cc1)[C@H]2CO	ZINC000095604656	563193816	/nfs/dbraw/zinc/19/38/16/563193816.db2.gz	XXFZFGTXJACFMK-NXCFDTQHSA-N	1	0	429.564	3.905	1	30		IHEFRO
C[NH+]1CCN(c2ccc(Nc3nc4c(OCc5ccccc5C#N)cccn4n3)cc2)CC1	ZINC000096169767	563195417	/nfs/dbraw/zinc/19/54/17/563195417.db2.gz	LUURLSRRLKQXGT-UHFFFAOYSA-N	1	0	439.523	3.675	1	30		IHEFRO
N#C[C@H](c1cccnc1)N1CCN(C(=O)CC[NH2+]C(c2ccccc2)c2ccccc2)CC1	ZINC000000599456	562918626	/nfs/dbraw/zinc/91/86/26/562918626.db2.gz	HDVFVJWHMDUXDW-RUZDIDTESA-N	1	0	439.563	3.560	1	30		IHEFRO
CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@H]3CNC4=C(C[NH+](C)C)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000026396110	563031725	/nfs/dbraw/zinc/03/17/25/563031725.db2.gz	XJABMIVRKIDJCJ-JNVZBHIQSA-N	1	0	429.649	3.702	1	30		IHEFRO
N#Cc1cccc2c(C3=CC[N@H+](CC[C@@H]4OCCc5cc(C(N)=O)ccc54)CC3)c[nH]c21	ZINC000026494013	563032545	/nfs/dbraw/zinc/03/25/45/563032545.db2.gz	PPSMJBTUSUDLMF-DEOSSOPVSA-N	1	0	426.520	3.932	1	30		IHEFRO
COc1ccc2c3c1O[C@H]1C(=O)C=C[C@@]4(N(O)c5ccccc5)[C@@H](C2)[N@H+](CC2CC2)CC[C@]314	ZINC000027756974	563046860	/nfs/dbraw/zinc/04/68/60/563046860.db2.gz	WVNDJHDQTRSYME-LHIMOPHOSA-N	1	0	444.531	3.508	1	30		IHEFRO
N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)C(=O)NCCC[NH2+]Cc1cncn1C2	ZINC000029486891	563081393	/nfs/dbraw/zinc/08/13/93/563081393.db2.gz	AFXXVFSLJYLSOC-UHFFFAOYSA-N	1	0	437.503	3.972	1	30		IHEFRO
CC1(C)C(=NN2C(=O)CNC2=S)C[C@H](c2ccc(F)cc2)[NH2+][C@@H]1c1ccc(F)cc1	ZINC000045384177	563133693	/nfs/dbraw/zinc/13/36/93/563133693.db2.gz	RYGVENVBVWLPEN-YAOQVLACSA-N	1	0	428.508	3.839	1	30		IHEFRO
CCCCCC(=O)Oc1c(OC)ccc2c1[C@@]13CC[N@H+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3	ZINC000073277261	563171652	/nfs/dbraw/zinc/17/16/52/563171652.db2.gz	NLLBOELERZPVJM-FUMQJTLXSA-N	1	0	427.541	3.798	1	30		IHEFRO
O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1cc[nH]n1	ZINC000103288797	717146643	/nfs/dbraw/zinc/14/66/43/717146643.db2.gz	YRUXAAYJHYFZMZ-VONVOUFKSA-O	1	0	439.580	3.727	1	30		IHEFRO
COc1ccc(C(=NNC(N)=[NH2+])[C@@H](c2ccc(OC)cc2)[C@@H]2OC(=O)c3ccccc32)cc1	ZINC000005809883	562944792	/nfs/dbraw/zinc/94/47/92/562944792.db2.gz	SCDHEMCYZBPAHK-GHECPETFSA-N	1	0	444.491	3.586	1	30		IHEFRO
N#Cc1c(N)nc(-c2ccccc2O)cc1-c1ccccc1C(=O)NCC[NH+]1CCCCC1	ZINC000013488174	562989576	/nfs/dbraw/zinc/98/95/76/562989576.db2.gz	NHYXVLQPWDAPJJ-UHFFFAOYSA-N	1	0	441.535	3.791	1	30		IHEFRO
COc1cc2c(cc1OC)C(=O)N([C@H]1CCC[N@H+](CCCOc3ccc(C#N)cc3)C1)CC2	ZINC000013558929	562993689	/nfs/dbraw/zinc/99/36/89/562993689.db2.gz	QHVINNXSAZRUKM-NRFANRHFSA-N	1	0	449.551	3.507	1	30		IHEFRO
CCNC(=S)Oc1ccc2c(c1)cc(C(=O)NCC[NH+](C)C)c1nc3ccccc3nc21	ZINC000013586921	562995543	/nfs/dbraw/zinc/99/55/43/562995543.db2.gz	JKDGYLFWYYDZGR-UHFFFAOYSA-N	1	0	447.564	3.912	1	30		IHEFRO
CCCCCCC[C@@]1(c2cc(C)c(NC(=O)C[NH+](CC)CC)c(C)c2)NC(=O)NC1=O	ZINC000049757312	563139258	/nfs/dbraw/zinc/13/92/58/563139258.db2.gz	XKIXGWZHMAQQHW-DEOSSOPVSA-N	1	0	430.593	3.979	1	30		IHEFRO
CCC[NH2+]C[C@@]1(CC)C#CC[C@H](Cc2ccc(O)c(OC)c2)[C@@H](OC(C)=O)C[C@@H](O)CC1	ZINC000085628478	291366684	/nfs/dbraw/zinc/36/66/84/291366684.db2.gz	LPCUYPWHQDUZCE-MXRVMPPXSA-N	1	0	445.600	3.826	1	30	biogenic,in-vitro	IHEFRO
N#C[C@@H](c1cccnc1)N1CCN(C(=O)CC[NH2+]C(c2ccccc2)c2ccccc2)CC1	ZINC000013729298	563001647	/nfs/dbraw/zinc/00/16/47/563001647.db2.gz	HDVFVJWHMDUXDW-VWLOTQADSA-N	1	0	439.563	3.560	1	30		IHEFRO
Cc1nn(Cc2ccccc2Cl)c(C)c1C[N@H+](C)C[C@@H](O)COc1ccc(C#N)cc1	ZINC000027029460	563038916	/nfs/dbraw/zinc/03/89/16/563038916.db2.gz	XYKRRSKYFPOBFH-OAQYLSRUSA-N	1	0	438.959	3.945	1	30		IHEFRO
N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCCCC[NH+]4CCOCC4)cc2-3)cn1	ZINC000028951677	563069696	/nfs/dbraw/zinc/06/96/96/563069696.db2.gz	XUKMMVUKHLLMMQ-UHFFFAOYSA-N	1	0	429.524	3.796	1	30		IHEFRO
COc1ccccc1C#Cc1ccc(C(=O)N2CCC3(COc4ccc(C[NH3+])cc43)CC2)o1	ZINC000029126462	563074670	/nfs/dbraw/zinc/07/46/70/563074670.db2.gz	QNURGUJWAQTIMZ-UHFFFAOYSA-N	1	0	442.515	3.713	1	30		IHEFRO
Cn1ncc(-c2ccccc2CN2CCC[C@@H]2C[NH+](C)C)c(Oc2cccc(C#N)c2)c1=O	ZINC000045190628	563123602	/nfs/dbraw/zinc/12/36/02/563123602.db2.gz	WOKFJPHXHPNZPM-OAQYLSRUSA-N	1	0	443.551	3.637	1	30		IHEFRO
COc1ccc(-c2ccc(NC(=O)c3cccc(C#N)c3)cc2)cc1CN1CC[NH2+]CC1	ZINC000045194114	563124156	/nfs/dbraw/zinc/12/41/56/563124156.db2.gz	TUNVDZHVOFKBHK-UHFFFAOYSA-N	1	0	426.520	3.891	1	30		IHEFRO
CC1(C)C(=NN2C(=O)CNC2=S)C[C@@H](c2ccc(F)cc2)[NH2+][C@@H]1c1ccc(F)cc1	ZINC000045384170	563133724	/nfs/dbraw/zinc/13/37/24/563133724.db2.gz	RYGVENVBVWLPEN-NIUGFEKISA-N	1	0	428.508	3.839	1	30		IHEFRO
N#Cc1cccc([C@@]23C[C@@H]2C[C@@H](N(CC[N@H+]2CC[C@@H](O)C2)C(=O)Nc2ccccc2)CC3)c1	ZINC000064436877	563153037	/nfs/dbraw/zinc/15/30/37/563153037.db2.gz	DRPGQYSTMQANNY-ZFOJSEFRSA-N	1	0	444.579	3.969	1	30		IHEFRO
N#Cc1cccc(OC[C@@H](O)C[NH2+]C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c1	ZINC000095560186	563182152	/nfs/dbraw/zinc/18/21/52/563182152.db2.gz	DPJWTHMHDTUYEX-IBGZPJMESA-N	1	0	434.367	3.859	1	30		IHEFRO
N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CC[C@@H]([NH2+]CCc3cncn3C2)C1=O	ZINC000003870367	562939137	/nfs/dbraw/zinc/93/91/37/562939137.db2.gz	OBXLXUGOZZWQOW-XMMPIXPASA-N	1	0	449.514	4.000	1	30		IHEFRO
[NH3+][C@@H](CS)C(=O)Nc1ccc(NC(=O)CCc2ccccc2)c(C(=O)c2ccccc2)c1	ZINC000013863777	563013392	/nfs/dbraw/zinc/01/33/92/563013392.db2.gz	QIIUXKHLZDXNTQ-NRFANRHFSA-N	1	0	447.560	3.685	1	30		IHEFRO
NC(=[NH2+])c1ccc2c(c1)C1(CO2)CCN(C(=O)c2ccc(C#Cc3ccccc3)o2)CC1	ZINC000029126580	563074676	/nfs/dbraw/zinc/07/46/76/563074676.db2.gz	OJGSPCBXGFHXQJ-UHFFFAOYSA-N	1	0	425.488	3.530	1	30		IHEFRO
Cc1ccc(-c2cc(CN(Cc3ccc(C#N)cc3)[C@@H](CCCC[NH3+])C(N)=O)no2)cc1	ZINC000029550685	563081928	/nfs/dbraw/zinc/08/19/28/563081928.db2.gz	TXSYIVJRBPEUDL-QHCPKHFHSA-N	1	0	431.540	3.507	1	30		IHEFRO
Cc1ccc(C=C2C[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CC[N@@H+]4CC3CC3)[C@@H](O6)C2=O)cc1	ZINC000040712293	563106054	/nfs/dbraw/zinc/10/60/54/563106054.db2.gz	MLFHPLQDJFCBLF-FCXDJMBESA-N	1	0	443.543	3.527	1	30		IHEFRO
COc1ccc(-c2cccc(NC(=O)c3cccc(C#N)c3)c2)cc1CN1CC[NH2+]CC1	ZINC000045193696	563124080	/nfs/dbraw/zinc/12/40/80/563124080.db2.gz	MZXYOEDSEYZPQM-UHFFFAOYSA-N	1	0	426.520	3.891	1	30		IHEFRO
CC1(C)C(=NN2C(=O)CNC2=S)C[C@H](c2ccc(F)cc2)[NH2+][C@H]1c1ccc(F)cc1	ZINC000045384174	563133706	/nfs/dbraw/zinc/13/37/06/563133706.db2.gz	RYGVENVBVWLPEN-GLUZGEKLSA-N	1	0	428.508	3.839	1	30		IHEFRO
C=CC[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(OCCCc1ccccc1)CCC(=O)[C@@H]3O5	ZINC000058502292	563143684	/nfs/dbraw/zinc/14/36/84/563143684.db2.gz	YCVWSXMAEATMKR-HBMTYJCASA-N	1	0	445.559	3.959	1	30		IHEFRO
C[C@@H](C#N)NC(=O)c1cccc(-c2cc(-c3ccc(C[NH2+]C4CCOCC4)cc3)on2)c1	ZINC000066075032	563157406	/nfs/dbraw/zinc/15/74/06/563157406.db2.gz	LSEXYAQECWMUPY-KRWDZBQOSA-N	1	0	430.508	3.919	1	30		IHEFRO
COc1ccc2c(c1OCc1ccccc1C#N)[C@@]13CC[N@H+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3	ZINC000084688151	563175970	/nfs/dbraw/zinc/17/59/70/563175970.db2.gz	CKGUCEBWRNQOOZ-PBDKAQRYSA-N	1	0	444.531	3.763	1	30		IHEFRO
C[NH2+]C[C@H](/C=C/C(=O)[O-])CCC[C@H](CC[C@H]([NH3+])CC[C@@H](C)C=O)Cc1ccc(O)cc1	ZINC000085510426	291368321	/nfs/dbraw/zinc/36/83/21/291368321.db2.gz	ZRZNCMBCKOMZLI-HBNLSKSDSA-N	1	0	432.605	3.920	1	30	biogenic,in-vitro	IHEFRO
[NH3+]Cc1ccc2c(c1)C1(CO2)CCN(C(=O)c2ccc(C#Cc3ccccc3F)o2)CC1	ZINC000029126501	563074639	/nfs/dbraw/zinc/07/46/39/563074639.db2.gz	CWOORTITEUFHMS-UHFFFAOYSA-N	1	0	430.479	3.844	1	30		IHEFRO
CCCCCCCCCC[C@@H](O)C[NH2+]C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21	ZINC000043574769	563120820	/nfs/dbraw/zinc/12/08/20/563120820.db2.gz	KMYQVLHOOHGFCK-KQFPAPQFSA-N	1	0	443.625	3.864	1	30		IHEFRO
C[C@@H](C(=O)Nc1ccc(NC(=O)[C@@H]([NH3+])CS)cc1C(=O)c1ccccc1)c1ccccc1	ZINC000013863799	563013468	/nfs/dbraw/zinc/01/34/68/563013468.db2.gz	IVAVBLJZUKLUKH-IERDGZPVSA-N	1	0	447.560	3.855	1	30		IHEFRO
Cc1ccc2c(c1)NC[C@@]21CC[N@@H+](C[C@@H](O)C2CCN(c3cc(C#N)ccn3)CC2)C[C@H]1C	ZINC000058487789	563143576	/nfs/dbraw/zinc/14/35/76/563143576.db2.gz	NNHOKWHGUQVATC-CMTYHFORSA-N	1	0	445.611	3.544	1	30		IHEFRO
O=C(Nc1ccccc1)N1CCCC[N@@H+]2[C@@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@H]2C1	ZINC000095605720	563194032	/nfs/dbraw/zinc/19/40/32/563194032.db2.gz	XXFZFGTXJACFMK-ZNZIZOMTSA-N	1	0	429.564	3.905	1	30		IHEFRO
C=CCc1cc(CCC(=O)OCc2ccccc2)ccc1C#C[C@]1(O)C[NH+]2CCC1CC2	ZINC000027656557	563045367	/nfs/dbraw/zinc/04/53/67/563045367.db2.gz	SRAQNUFPUQLXGK-NDEPHWFRSA-N	1	0	429.560	3.899	1	30		IHEFRO
N#Cc1ccc([C@]2(O)CCCC[C@@H]2[NH+]2CCC3(CC2)C(=O)NC[C@H]3c2ccc(F)cc2)cc1	ZINC000038147517	563096364	/nfs/dbraw/zinc/09/63/64/563096364.db2.gz	VMBVLVYRIVBTRI-NLJOTIRTSA-N	1	0	447.554	3.823	1	30		IHEFRO
CCCCCCCCCC[C@H](O)C[NH2+]C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21	ZINC000043574767	563120840	/nfs/dbraw/zinc/12/08/40/563120840.db2.gz	KMYQVLHOOHGFCK-LUDAKILFSA-N	1	0	443.625	3.864	1	30		IHEFRO
C[C@]12CC[C@@H]3[C@H]([C@H]1CC[C@@]2(O)C#Cc1ccc(C[NH3+])cc1)[C@@H](O)C=C1C[C@@H](O)CC[C@@]13C	ZINC000061946484	563151243	/nfs/dbraw/zinc/15/12/43/563151243.db2.gz	YCCLJGNLWYJWRA-TWHWDPKVSA-N	1	0	435.608	3.522	3	30		IHEFRO
C#C[C@H](C)O/N=C1/c2cc(OC)c(OC)cc2-c2[nH]c3ccc(OCC[NH+](C)C)cc3c21	ZINC000068009640	563160987	/nfs/dbraw/zinc/16/09/87/563160987.db2.gz	LSXXOBXVFRXXIU-PRVWPFRXSA-N	1	0	433.508	3.897	1	30		IHEFRO
N#Cc1ccc2c(c1)c(C1CC[NH+](CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1	ZINC000013452476	562987422	/nfs/dbraw/zinc/98/74/22/562987422.db2.gz	RHASQCTWMNDBBX-UHFFFAOYSA-N	1	0	431.515	3.846	1	30		IHEFRO
CC(=O)CCCCC[C@H](NC(=O)C1CC[NH+](C)CC1)c1nc(-c2cccc(C#N)c2)c[nH]1	ZINC000040423072	563102534	/nfs/dbraw/zinc/10/25/34/563102534.db2.gz	ZLEQWQDSHAKTHV-QFIPXVFZSA-N	1	0	435.572	3.987	1	30		IHEFRO
N#Cc1c(N)nc(-c2ccccc2O)cc1-c1cccc(NC(=O)C[NH+]2CCCCC2)c1	ZINC000013488172	562989598	/nfs/dbraw/zinc/98/95/98/562989598.db2.gz	QISTVOQRBVFVDC-UHFFFAOYSA-N	1	0	427.508	3.999	1	30		IHEFRO
CC[NH+](CC)CCOC(=O)[C@](C)(COS(=O)(=O)c1ccc(C)cc1)c1ccccc1	ZINC000027427266	563042220	/nfs/dbraw/zinc/04/22/20/563042220.db2.gz	NXABGKPGLSDWQW-HSZRJFAPSA-N	1	0	433.570	3.543	1	30		IHEFRO
CC(C)[N@H+]1C[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)N2CCN(c3ccccc3C#N)CC2)C1	ZINC000028959622	563070674	/nfs/dbraw/zinc/07/06/74/563070674.db2.gz	FEHUWZPSHNZHJA-XZOQPEGZSA-N	1	0	436.987	3.984	1	30		IHEFRO
CCC[NH2+]Cc1ccc(-c2ccc(CN(Cc3cnc(C)cn3)C(=O)CC#N)cc2)nc1	ZINC000045301766	563129310	/nfs/dbraw/zinc/12/93/10/563129310.db2.gz	WWXOKAGAUUYYDO-UHFFFAOYSA-N	1	0	428.540	3.789	1	30		IHEFRO
Cc1ccc(Cn2ccnc2C=NNc2nc3ccccc3c(NCCC[NH+](C)C)n2)cc1	ZINC000084709033	563177116	/nfs/dbraw/zinc/17/71/16/563177116.db2.gz	CBOXWXRXNBBTKG-OGLMXYFKSA-N	1	0	442.571	3.993	1	30		IHEFRO
C[C@H]1CN(Cc2ccc(N(C)C(=O)c3ccc(Oc4cccc(C#N)c4)cn3)cc2)CC[NH2+]1	ZINC000095598498	563192187	/nfs/dbraw/zinc/19/21/87/563192187.db2.gz	CKDDOFUURUVUPS-IBGZPJMESA-N	1	0	441.535	3.816	1	30		IHEFRO
C=C(C1CCCCC1)[C@]12CC[C@@](C)(O)[C@H]3CC[C@@](O)(C[C@@H](NC(=[NH2+])NC)C#CC1)[C@H]3C2	ZINC000103525346	291364107	/nfs/dbraw/zinc/36/41/07/291364107.db2.gz	SELYCDWCWICDMX-SQRMQMBQSA-N	1	0	427.633	3.711	1	30	biogenic,in-vitro	IHEFRO
CC[NH+](CC)CCOC(=O)[C@@](C)(COS(=O)(=O)c1ccc(C)cc1)c1ccccc1	ZINC000027427262	563042211	/nfs/dbraw/zinc/04/22/11/563042211.db2.gz	NXABGKPGLSDWQW-QHCPKHFHSA-N	1	0	433.570	3.543	1	30		IHEFRO
C[NH+](C)CCNC(=O)c1cccc2nc3ccc4c(OCCCC#N)cccc4c3nc21	ZINC000027843871	563047165	/nfs/dbraw/zinc/04/71/65/563047165.db2.gz	GZNMKFHFTAPNCH-UHFFFAOYSA-N	1	0	427.508	3.910	1	30		IHEFRO
Cc1nn(C)c(Oc2ccccc2)c1/C=N/OCCN1CC[NH+](Cc2ccccc2)CC1	ZINC000028470130	563055442	/nfs/dbraw/zinc/05/54/42/563055442.db2.gz	OVJTUDOINURSEO-LGUFXXKBSA-N	1	0	433.556	3.689	1	30		IHEFRO
C[C@@H]1C[N@@H+](CCCOc2ccc3c(c2)-c2[nH]nc(-c4ccc(C#N)nc4)c2C3)C[C@H](C)O1	ZINC000028951623	563069698	/nfs/dbraw/zinc/06/96/98/563069698.db2.gz	LDEYSIHATAIBOO-CALCHBBNSA-N	1	0	429.524	3.793	1	30		IHEFRO
CNC(=[NH2+])c1ccc2c(c1)C1(CO2)CCN(C(=O)c2ccc(C#Cc3ccccc3)o2)CC1	ZINC000029126578	563074650	/nfs/dbraw/zinc/07/46/50/563074650.db2.gz	AEWHRVBWHFSMOR-UHFFFAOYSA-N	1	0	439.515	3.581	1	30		IHEFRO
N#Cc1ccc(NC(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)C[NH2+]CC4)c2)cc1	ZINC000045337680	563131653	/nfs/dbraw/zinc/13/16/53/563131653.db2.gz	MCIPSMFHIWYOIN-UHFFFAOYSA-N	1	0	425.492	3.778	1	30		IHEFRO
COc1ccc([C@@H]2[NH2+][C@H](c3ccc(OC)cc3)C/C(=N\N=C3/NC(=O)CS3)[C@H]2C)cc1	ZINC000095536792	563180586	/nfs/dbraw/zinc/18/05/86/563180586.db2.gz	AZMKNAHBKQFDGH-QKSJKGFMSA-N	1	0	438.553	3.691	1	30		IHEFRO
CC(C)=CC[C@@]12OC[C@@H]3[C@@H](C[NH+]4CCCCC4)[C@@H](C=C4C(=O)c5c(O)cccc5O[C@]431)C2=O	ZINC000095592680	563190534	/nfs/dbraw/zinc/19/05/34/563190534.db2.gz	GHAILCUWTGABMV-PTCNBUJISA-N	1	0	449.547	3.689	1	30		IHEFRO
CCCCCCNC(=S)Nc1cc(/C=C/C(=O)NO)ccc1OCC[NH+](CC)CC	ZINC000096939275	563199959	/nfs/dbraw/zinc/19/99/59/563199959.db2.gz	LOBXJDOHFDSWQW-ACCUITESSA-N	1	0	436.622	3.793	1	30		IHEFRO
CN1c2ccccc2C(c2ccccc2F)[N+](=O)C(NC(=O)c2ccc(Cl)cc2)C1=O	ZINC000026294665	563030971	/nfs/dbraw/zinc/03/09/71/563030971.db2.gz	JIYPVUALLSAUFC-NRFANRHFSA-N	1	0	437.858	3.559	1	30		IHEFRO
COc1ccc([C@@H]2C/C(=N\N=C3/NC(=O)CS3)[C@H](C)[C@@H](c3ccc(OC)cc3)[NH2+]2)cc1	ZINC000095536793	563180609	/nfs/dbraw/zinc/18/06/09/563180609.db2.gz	AZMKNAHBKQFDGH-TZXNCVEGSA-N	1	0	438.553	3.691	1	30		IHEFRO
O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1ncco1	ZINC000103288805	717146666	/nfs/dbraw/zinc/14/66/66/717146666.db2.gz	OFFQLWSKACQMSD-RPVZNCQLSA-O	1	0	440.564	3.992	1	30		IHEFRO
N#Cc1c(N)nc(-c2ccccc2O)cc1-c1cccc(C(=O)NCC[NH+]2CCCCC2)c1	ZINC000013488175	562989548	/nfs/dbraw/zinc/98/95/48/562989548.db2.gz	IIUWLYVYJPBLIA-UHFFFAOYSA-N	1	0	441.535	3.791	1	30		IHEFRO
N#Cc1ccc([C@]2(O)CCCC[C@H]2[NH+]2CCC3(CC2)C(=O)NC[C@H]3c2ccc(F)cc2)cc1	ZINC000038147519	563096308	/nfs/dbraw/zinc/09/63/08/563096308.db2.gz	VMBVLVYRIVBTRI-CLCZQPDDSA-N	1	0	447.554	3.823	1	30		IHEFRO
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc(C#N)c2)CCCCC1	ZINC000058534677	563144017	/nfs/dbraw/zinc/14/40/17/563144017.db2.gz	NQOYMRYZCDDPDD-BJKOFHAPSA-N	1	0	441.522	3.694	1	30		IHEFRO
COc1ccc(COc2c(OC)ccc3c2[C@@]24CC[N@H+](C)[C@@H](C3)[C@H]2C=C(OC)C(=O)C4)cc1	ZINC000084704083	563176572	/nfs/dbraw/zinc/17/65/72/563176572.db2.gz	UCJQKRLKNYPTRY-PBDKAQRYSA-N	1	0	449.547	3.900	1	30		IHEFRO
N#Cc1c(N)nc(-c2ccccc2O)cc1-c1ccc(C(=O)NCC[NH+]2CCCCC2)cc1	ZINC000013488176	562989561	/nfs/dbraw/zinc/98/95/61/562989561.db2.gz	FNXUOQKPEUVICP-UHFFFAOYSA-N	1	0	441.535	3.791	1	30		IHEFRO
CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@H]3CNC4=C(C[NH+](C)C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000036188759	563091934	/nfs/dbraw/zinc/09/19/34/563091934.db2.gz	XJABMIVRKIDJCJ-LRXXXSDPSA-N	1	0	429.649	3.702	1	30		IHEFRO
N#Cc1cccc(N2CC[NH+](CCCCN3CCn4c(cc5ccccc54)C3=O)CC2)c1	ZINC000040975180	563115187	/nfs/dbraw/zinc/11/51/87/563115187.db2.gz	MHGRSFGKSQVLIY-UHFFFAOYSA-N	1	0	427.552	3.571	1	30		IHEFRO
COC(=O)[C@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC/C(=N\O[C@@H]3CC[NH2+]C3)C[C@H]12	ZINC000049803110	563140003	/nfs/dbraw/zinc/14/00/03/563140003.db2.gz	MQFWFUVMPAWTHH-NMQCNDMXSA-N	1	0	430.589	3.732	1	30		IHEFRO
N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CC[C@H]([NH2+]CCc3cncn3C2)C1=O	ZINC000003870366	562939089	/nfs/dbraw/zinc/93/90/89/562939089.db2.gz	OBXLXUGOZZWQOW-DEOSSOPVSA-N	1	0	449.514	4.000	1	30		IHEFRO
C=CC[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]21C=C[C@](OC)([C@@H]3O5)[C@@H]([C@](C)(O)CCC)C1	ZINC000034778495	563087109	/nfs/dbraw/zinc/08/71/09/563087109.db2.gz	OSQIRUUENNTOQL-PMEKXCSPSA-N	1	0	437.580	3.720	1	30		IHEFRO
C[C@H]1CN(c2cccc3cc(C#N)ccc32)CC[N@@H+]1CC[C@H]1OCc2cc(C(N)=O)ccc21	ZINC000000595153	562918462	/nfs/dbraw/zinc/91/84/62/562918462.db2.gz	UXFUUSSXWKKNGT-HFJWLAOPSA-N	1	0	440.547	3.982	1	30		IHEFRO
CC(=O)CCCCC[C@H](NC(=O)C1CC[NH+](C)CC1)c1nc(-c2ccc(C#N)cc2)c[nH]1	ZINC000045497982	563134614	/nfs/dbraw/zinc/13/46/14/563134614.db2.gz	NECGZTHDEZSWKN-QFIPXVFZSA-N	1	0	435.572	3.987	1	30		IHEFRO
C[C@H](C#N)NC(=O)c1cccc(-c2cc(-c3ccc(C[NH2+]C4CCOCC4)cc3)on2)c1	ZINC000066075030	563157404	/nfs/dbraw/zinc/15/74/04/563157404.db2.gz	LSEXYAQECWMUPY-QGZVFWFLSA-N	1	0	430.508	3.919	1	30		IHEFRO
COc1ccc2c(c1OCc1cccc(C#N)c1)[C@@]13CC[N@H+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3	ZINC000084704081	563176606	/nfs/dbraw/zinc/17/66/06/563176606.db2.gz	YDMRKQCZQBYBJD-PBDKAQRYSA-N	1	0	444.531	3.763	1	30		IHEFRO
CCc1cc2c(nc1CC)CC[N@H+](CC/C(C)=N/OC[C@@H](O)COCc1ccco1)C2	ZINC000007998405	562948771	/nfs/dbraw/zinc/94/87/71/562948771.db2.gz	JADOJWDKKABJCN-AFDYPQSWSA-N	1	0	429.561	3.518	1	30		IHEFRO
N#Cc1ccc2c(c1)c(C1=CC[N@H+](CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1	ZINC000013452436	562987457	/nfs/dbraw/zinc/98/74/57/562987457.db2.gz	XIIDUDUKMUCPBP-UHFFFAOYSA-N	1	0	429.499	3.756	1	30		IHEFRO
C[C@@H](C[N@H+](C)C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@H]21)[C@H](O)c1ccccc1	ZINC000013815036	563009320	/nfs/dbraw/zinc/00/93/20/563009320.db2.gz	UIRJEEIPORNOGR-URLYFRGOSA-N	1	0	427.585	3.815	1	30		IHEFRO
C#C[C@@H](c1cccnc1C)N1CCN(C(=O)C[NH2+]C(c2ccccc2)c2ccccc2)CC1	ZINC000013833164	563011661	/nfs/dbraw/zinc/01/16/61/563011661.db2.gz	AFOGUCKEGAZFKY-SANMLTNESA-N	1	0	438.575	3.588	1	30		IHEFRO
C=CCNC(=O)C1(N(CC(C)(C)C)C(=O)c2cccnc2)CC[NH+](Cc2ccccc2)CC1	ZINC000028953323	563069919	/nfs/dbraw/zinc/06/99/19/563069919.db2.gz	ZFNMPNOUACFYCS-UHFFFAOYSA-N	1	0	448.611	3.907	1	30		IHEFRO
COC(=O)C1=C(C)N(Cc2ccccc2)C(=[NH+]CCCCO)N[C@@H]1c1cccc(F)c1	ZINC000066136575	563159527	/nfs/dbraw/zinc/15/95/27/563159527.db2.gz	RULSHBOAQIRCJV-JOCHJYFZSA-N	1	0	425.504	3.548	1	30		IHEFRO
C[NH+](C)CCCNc1nc(NN=Cc2nccn2Cc2ccc(F)cc2)nc2ccccc21	ZINC000084709036	563177105	/nfs/dbraw/zinc/17/71/05/563177105.db2.gz	FCSQFQASACWRSH-LQKURTRISA-N	1	0	446.534	3.823	1	30		IHEFRO
C[NH+]1CCN(c2cccc(Nc3nc4c(OCc5ccccc5C#N)cccn4n3)c2)CC1	ZINC000096169768	563195444	/nfs/dbraw/zinc/19/54/44/563195444.db2.gz	OICCSJIWOFIPMZ-UHFFFAOYSA-N	1	0	439.523	3.675	1	30		IHEFRO
O=C(C[n+]1cccc(F)c1)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1	ZINC000096258339	563196538	/nfs/dbraw/zinc/19/65/38/563196538.db2.gz	VLZOWPGVQBRRTN-UHFFFAOYSA-O	1	0	438.442	3.548	1	30		IHEFRO
O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1ccon1	ZINC000103288788	717146511	/nfs/dbraw/zinc/14/65/11/717146511.db2.gz	DLNIEWCUZWKGNF-RPVZNCQLSA-O	1	0	440.564	3.992	1	30		IHEFRO
N#Cc1ccccc1Cn1c(=O)c2cc(Cl)cc(Cl)c2nc1N1CCC[C@@H]([NH3+])C1	ZINC000014961071	563016050	/nfs/dbraw/zinc/01/60/50/563016050.db2.gz	CCCCRDFOGIQSFC-MRXNPFEDSA-N	1	0	428.323	3.551	1	30		IHEFRO
N#C[C@H](c1ccncc1)N1CCN(C(=O)CC[NH2+]C(c2ccccc2)c2ccccc2)CC1	ZINC000027406354	563041808	/nfs/dbraw/zinc/04/18/08/563041808.db2.gz	KQBOPEOVYVGIOG-RUZDIDTESA-N	1	0	439.563	3.560	1	30		IHEFRO
N#Cc1ccc2c(cccc2N2CC[NH+](CC[C@@H]3OCCc4cc(C(N)=O)ccc43)CC2)c1	ZINC000028821526	563065352	/nfs/dbraw/zinc/06/53/52/563065352.db2.gz	IRSJJJFRMIQSOE-SANMLTNESA-N	1	0	440.547	3.636	1	30		IHEFRO
Cc1ccc(Cn2ccnc2C=NNc2nc3ccccc3c(NCC[NH+](C)C)n2)cc1	ZINC000084709885	563177228	/nfs/dbraw/zinc/17/72/28/563177228.db2.gz	JJSWSEZITYTNRN-JVWAILMASA-N	1	0	428.544	3.603	1	30		IHEFRO
CC(C)CC#Cc1ccc([C@@H]2[C@@H](CO)[N@@H+]3CCCCN(C(=O)NC4CCCC4)C[C@H]23)cc1	ZINC000095874658	563194861	/nfs/dbraw/zinc/19/48/61/563194861.db2.gz	QPPNEABBQVSISX-CYXNTTPDSA-N	1	0	437.628	3.961	1	30		IHEFRO
N#Cc1ccc(Cn2cncc2C[NH2+][C@H]2CCN(C(=O)c3cccc4ccccc43)C2)cc1	ZINC000013863865	563013428	/nfs/dbraw/zinc/01/34/28/563013428.db2.gz	DIDRALNGAJEZDV-QHCPKHFHSA-N	1	0	435.531	3.961	1	30		IHEFRO
CCOC(=O)c1cc2cc(OCCC[NH+]3CCN(c4ccccc4C#N)CC3)ccc2[nH]1	ZINC000045254331	563127050	/nfs/dbraw/zinc/12/70/50/563127050.db2.gz	AYFLQCZJLGCXLR-UHFFFAOYSA-N	1	0	432.524	3.807	1	30	in-vitro	IHEFRO
COc1ccc(-c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)cc1CN1CC[NH2+]CC1	ZINC000045323525	563130828	/nfs/dbraw/zinc/13/08/28/563130828.db2.gz	RUHSRBRWEXEOTD-UHFFFAOYSA-N	1	0	426.520	3.891	1	30		IHEFRO
C#Cc1csc(C2([NH2+]C[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1	ZINC000064528376	563154877	/nfs/dbraw/zinc/15/48/77/563154877.db2.gz	MLGCDGANBFYDKA-FCHUYYIVSA-N	1	0	446.563	3.865	1	30		IHEFRO
COc1ccc([C@@H]2[NH2+][C@H](c3ccc(OC)cc3)C/C(=N\N=C3/NC(=O)CS3)[C@@H]2C)cc1	ZINC000095536791	563180601	/nfs/dbraw/zinc/18/06/01/563180601.db2.gz	AZMKNAHBKQFDGH-OEGUUFSUSA-N	1	0	438.553	3.691	1	30		IHEFRO
C=CC[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]21C=C[C@](OC)([C@@H]3O5)[C@@H]([C@@](C)(O)CCC)C1	ZINC000004172335	562942441	/nfs/dbraw/zinc/94/24/41/562942441.db2.gz	OSQIRUUENNTOQL-GCZKJHQNSA-N	1	0	437.580	3.720	1	30	in-man	IHEFRO
COc1ccc(-n2nc(C#N)c3c2C(=O)N(c2ccc(C4([NH+](C)C)CC4)cc2)CC3)cc1	ZINC000040393260	563100083	/nfs/dbraw/zinc/10/00/83/563100083.db2.gz	HWBSEYIBGSCHEJ-UHFFFAOYSA-N	1	0	427.508	3.506	1	30		IHEFRO
N#CN=C(Nc1ccccc1)Nc1ccc(CC[NH2+]C[C@H](O)COc2ccccc2)cc1	ZINC000003951048	562939774	/nfs/dbraw/zinc/93/97/74/562939774.db2.gz	KRBIUXNCRRMNHF-QHCPKHFHSA-N	1	0	429.524	3.620	1	30		IHEFRO
C[C@@H](C[N@H+](C)C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@H]3C[C@@H]21)[C@H](O)c1ccccc1	ZINC000005747121	562944645	/nfs/dbraw/zinc/94/46/45/562944645.db2.gz	UIRJEEIPORNOGR-UGRUGLNPSA-N	1	0	427.585	3.815	1	30		IHEFRO
C=CCc1cc(CCC(=O)OCc2ccccc2)ccc1C#C[C@@]1(O)C[NH+]2CCC1CC2	ZINC000027656558	563045354	/nfs/dbraw/zinc/04/53/54/563045354.db2.gz	SRAQNUFPUQLXGK-MUUNZHRXSA-N	1	0	429.560	3.899	1	30		IHEFRO
CC(C)C1CCC([NH+]2CCC(N3c4ccccc4CN(CC#N)S3(=O)=O)CC2)CC1	ZINC000028375845	563053943	/nfs/dbraw/zinc/05/39/43/563053943.db2.gz	DLVOUZKERQBUTP-UHFFFAOYSA-N	1	0	430.618	3.756	1	30		IHEFRO
CO/N=C(/c1ccc(Cl)cc1)[C@H](COC(C)C)C[NH+]1CCN(c2ccccn2)CC1	ZINC000036475973	563095429	/nfs/dbraw/zinc/09/54/29/563095429.db2.gz	QJKTWDWXLNNHMK-UOODYVSWSA-N	1	0	430.980	3.949	1	30		IHEFRO
COc1ccc(-n2nc(C#N)c3c2C(=O)N(c2ccc(C4(C[NH+](C)C)CC4)cc2)CC3)cc1	ZINC000040394296	563100363	/nfs/dbraw/zinc/10/03/63/563100363.db2.gz	UCPGGLBGHSMLFV-UHFFFAOYSA-N	1	0	441.535	3.549	1	30		IHEFRO
N#Cc1cccc2c(C3=CC[N@H+](CC[C@H]4OCCc5cc(C(N)=O)ccc54)CC3)c[nH]c21	ZINC000026494008	563032498	/nfs/dbraw/zinc/03/24/98/563032498.db2.gz	PPSMJBTUSUDLMF-XMMPIXPASA-N	1	0	426.520	3.932	1	30		IHEFRO
Cc1ccc(-c2cc(CN(Cc3ccc(C#N)cc3)[C@H](CCCC[NH3+])C(N)=O)no2)cc1	ZINC000029550689	563081947	/nfs/dbraw/zinc/08/19/47/563081947.db2.gz	TXSYIVJRBPEUDL-HSZRJFAPSA-N	1	0	431.540	3.507	1	30		IHEFRO
N#Cc1c(-c2ccccc2)nc(SCc2nc3ccccc3[nH]2)nc1N1CC[NH2+]CC1	ZINC000049808185	563140323	/nfs/dbraw/zinc/14/03/23/563140323.db2.gz	BAIZIJSSZBNYQJ-UHFFFAOYSA-N	1	0	427.537	3.593	1	30		IHEFRO
CC[NH+]1CCN(c2ccc(Nc3ncc(C#N)c(Nc4ccc5n[nH]cc5c4)n3)cc2)CC1	ZINC000063539305	563152292	/nfs/dbraw/zinc/15/22/92/563152292.db2.gz	NTLLZAPDEMNBMA-UHFFFAOYSA-N	1	0	439.527	3.854	1	30		IHEFRO
C[NH+](C)CCCNc1nc(NN=Cc2nccn2Cc2ccccc2)nc2ccccc21	ZINC000084709031	563177102	/nfs/dbraw/zinc/17/71/02/563177102.db2.gz	DSOKWFQADJXQPZ-WPWMEQJKSA-N	1	0	428.544	3.684	1	30		IHEFRO
COc1ccc(C[C@@H]2CCC[N@@H+]2C[C@@H](O)COc2cccc(Cl)c2C#N)cc1OC	ZINC000006717365	562948251	/nfs/dbraw/zinc/94/82/51/562948251.db2.gz	UXMPLGRGCVURLV-ZWKOTPCHSA-N	1	0	430.932	3.676	1	30		IHEFRO
C=CC[C@@H]1C=C[C@H](O/N=C(\C)CC[N@H+]2CCc3nc(CC)c(CC)cc3C2)[C@H](CO)O1	ZINC000007998404	562948776	/nfs/dbraw/zinc/94/87/76/562948776.db2.gz	QQAZBJYJGWZXIR-BBKAIUBHSA-N	1	0	427.589	3.608	1	30		IHEFRO
N#CC1(Nc2cccnc2)CCN(C(=O)C[NH2+]C(c2ccccc2)c2ccccc2)CC1	ZINC000013729335	563001611	/nfs/dbraw/zinc/00/16/11/563001611.db2.gz	PVQYUXJUBSYORS-UHFFFAOYSA-N	1	0	425.536	3.757	1	30		IHEFRO
CC[NH+]1CCN(Cc2cnc(-c3ccc(C(=O)Nc4ccccc4N)cc3)c(C#N)c2)CC1	ZINC000029042583	563072243	/nfs/dbraw/zinc/07/22/43/563072243.db2.gz	ZRGXLBUGKXOXHB-UHFFFAOYSA-N	1	0	440.551	3.592	1	30		IHEFRO
CN(C)C(=[NH2+])c1ccc(C(=O)Nc2ccc(C#N)cc2C(=O)Nc2ccc(Cl)cn2)cc1	ZINC000040917137	563111547	/nfs/dbraw/zinc/11/15/47/563111547.db2.gz	TXKBLIHNLCCVGC-UHFFFAOYSA-N	1	0	446.898	3.998	1	30		IHEFRO
CCCCCCCc1nc(-c2ccc([C@@H](NC(=O)[C@H]3[NH2+]CC[C@@H]3O)C(C)C)cc2)no1	ZINC000058502019	563143679	/nfs/dbraw/zinc/14/36/79/563143679.db2.gz	OKSRFIDAIPWGJE-BVSLBCMMSA-N	1	0	428.577	3.786	1	30		IHEFRO
[NH3+]C1(C#Cc2ccc3oc(=O)c(-n4cc(C5(O)CCCCC5)nn4)cc3c2)CCCCC1	ZINC000061949480	563151863	/nfs/dbraw/zinc/15/18/63/563151863.db2.gz	DGAHIDXOVWKCBD-UHFFFAOYSA-N	1	0	432.524	3.539	3	30		IHEFRO
O=C(Nc1ccccn1)c1ccc(Oc2ccc(C#C[C@]3(O)C[NH+]4CCC3CC4)cc2)cc1	ZINC000073223207	563170915	/nfs/dbraw/zinc/17/09/15/563170915.db2.gz	IUJKVSRFVDSMJK-MHZLTWQESA-N	1	0	439.515	3.934	1	30		IHEFRO
COc1ccc(C#Cc2ccc3c(c2)[C@H]2[C@H](CC[N@@H+]2Cc2ccncc2)[C@@H](CO)N3)cc1	ZINC000095668193	563194409	/nfs/dbraw/zinc/19/44/09/563194409.db2.gz	MAGCYJKIMYSXIS-XSBVVTFOSA-N	1	0	425.532	3.840	1	30		IHEFRO
N#C[C@@H](c1ccncc1)N1CCN(C(=O)CC[NH2+]C(c2ccccc2)c2ccccc2)CC1	ZINC000013729301	563001616	/nfs/dbraw/zinc/00/16/16/563001616.db2.gz	KQBOPEOVYVGIOG-VWLOTQADSA-N	1	0	439.563	3.560	1	30		IHEFRO
NC(=[NH2+])c1ccc(-c2ccc(N3CC[N+](CC(=O)[O-])(Cc4ccccc4)CC3)cc2)cc1	ZINC000013739737	563002968	/nfs/dbraw/zinc/00/29/68/563002968.db2.gz	ZDWGVCBHRIUPDY-UHFFFAOYSA-O	1	0	429.544	3.559	1	30		IHEFRO
Cc1ccccc1CC(=O)Nc1ccc(NC(=O)[C@@H]([NH3+])CS)cc1C(=O)c1ccccc1	ZINC000013863782	563013481	/nfs/dbraw/zinc/01/34/81/563013481.db2.gz	PCEGZCIJFQEUCW-NRFANRHFSA-N	1	0	447.560	3.603	1	30		IHEFRO
Cc1ccc2c(c1)NC[C@@]21CC[N@@H+](C[C@@H](O)C2CCN(c3cc(C#N)ccn3)CC2)C[C@@H]1C	ZINC000045325201	563131006	/nfs/dbraw/zinc/13/10/06/563131006.db2.gz	NNHOKWHGUQVATC-FBQMUFCQSA-N	1	0	445.611	3.544	1	30		IHEFRO
CC1(C)C(=NN2C(=O)CNC2=S)C[C@@H](c2ccc(F)cc2)[NH2+][C@H]1c1ccc(F)cc1	ZINC000045384167	563133727	/nfs/dbraw/zinc/13/37/27/563133727.db2.gz	RYGVENVBVWLPEN-VNAWDFGOSA-N	1	0	428.508	3.839	1	30		IHEFRO
N#Cc1ccc(OC[C@@H](O)C[NH2+]C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1	ZINC000095562237	563182599	/nfs/dbraw/zinc/18/25/99/563182599.db2.gz	KOACYGPEOVSJCA-IBGZPJMESA-N	1	0	434.367	3.859	1	30		IHEFRO
C[C@@H](C[N@H+](C)C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@@H]21)[C@H](O)c1ccccc1	ZINC000005747117	562944603	/nfs/dbraw/zinc/94/46/03/562944603.db2.gz	UIRJEEIPORNOGR-MFWLTHELSA-N	1	0	427.585	3.815	1	30		IHEFRO
CC[NH+](CC)CC#CC(=O)Nc1cc2c(cn1)ncnc2Nc1ccc(F)c(Cl)c1	ZINC000013682429	563000947	/nfs/dbraw/zinc/00/09/47/563000947.db2.gz	MCIZZPUSTVXXPG-UHFFFAOYSA-N	1	0	426.883	3.845	1	30		IHEFRO
N#Cc1cccc([C@@]23C[C@@H]2C[C@H](N(CC[N@H+]2CC[C@@H](O)C2)C(=O)Nc2ccccc2)CC3)c1	ZINC000028649798	563061077	/nfs/dbraw/zinc/06/10/77/563061077.db2.gz	DRPGQYSTMQANNY-YEEIMHOPSA-N	1	0	444.579	3.969	1	30		IHEFRO
COc1ccc([C@@H]2C/C(=N\N=C3/NC(=O)CS3)[C@@H](C)[C@@H](c3ccc(OC)cc3)[NH2+]2)cc1	ZINC000095536794	563180596	/nfs/dbraw/zinc/18/05/96/563180596.db2.gz	AZMKNAHBKQFDGH-DPFYMQQCSA-N	1	0	438.553	3.691	1	30		IHEFRO
NC(=[NH2+])NCC(=CC(=O)[O-])[C@H](CCCCCCCCCCCCCO)NC1=[NH+]CC=C1	ZINC000085510339	291374600	/nfs/dbraw/zinc/37/46/00/291374600.db2.gz	BKCRQYHWNMFRGS-XJZVHDHVSA-N	1	0	434.605	3.539	1	30	biogenic,in-vitro	IHEFRO
C[C@H](C(=O)Nc1ccc(NC(=O)[C@@H]([NH3+])CS)cc1C(=O)c1ccccc1)c1ccccc1	ZINC000013863800	563013436	/nfs/dbraw/zinc/01/34/36/563013436.db2.gz	IVAVBLJZUKLUKH-KKSFZXQISA-N	1	0	447.560	3.855	1	30		IHEFRO
CO/N=C(/c1ccc(Cl)cc1)[C@@H](COC(C)C)C[NH+]1CCN(c2ccccn2)CC1	ZINC000036475972	563095437	/nfs/dbraw/zinc/09/54/37/563095437.db2.gz	QJKTWDWXLNNHMK-HZYJKNPPSA-N	1	0	430.980	3.949	1	30		IHEFRO
C=C(C)CNC(=[NH2+])NCCCCCCCCN1CCCCCCCCNC(N)=NC1=O	ZINC000045283897	563128030	/nfs/dbraw/zinc/12/80/30/563128030.db2.gz	AUEZOVLHIJUQRG-UHFFFAOYSA-N	1	0	435.661	3.698	1	30		IHEFRO
Cc1ccc2c(c1)NC[C@]21CC[N@@H+](C[C@@H](O)C2CCN(c3cc(C#N)ccn3)CC2)C[C@@H]1C	ZINC000045325204	563131009	/nfs/dbraw/zinc/13/10/09/563131009.db2.gz	NNHOKWHGUQVATC-FESMNKHTSA-N	1	0	445.611	3.544	1	30		IHEFRO
O/N=C/c1ccc2[nH]cc(CCCC[NH+]3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1	ZINC000013582468	562994752	/nfs/dbraw/zinc/99/47/52/562994752.db2.gz	CWDFJSBAEFWUII-WPWMEQJKSA-N	1	0	434.540	3.892	1	30		IHEFRO
COc1ccc2c(c1)nc1c(O)n(/N=C/c3ccc(OC)c(C[NH+]4CCCC4)c3)cnc2-1	ZINC000013639078	562998459	/nfs/dbraw/zinc/99/84/59/562998459.db2.gz	QNVWCKHJEDARPZ-LGJNPRDNSA-N	1	0	431.496	3.737	1	30		IHEFRO
Cc1cccc(CC(=O)Nc2ccc(NC(=O)[C@@H]([NH3+])CS)cc2C(=O)c2ccccc2)c1	ZINC000013863783	563013441	/nfs/dbraw/zinc/01/34/41/563013441.db2.gz	VOGFUJITTYTSEN-NRFANRHFSA-N	1	0	447.560	3.603	1	30		IHEFRO
COc1ccc(C#CC[NH+](C)C)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ncc21	ZINC000028566340	563058304	/nfs/dbraw/zinc/05/83/04/563058304.db2.gz	PKVMYXJWXRFRCY-UHFFFAOYSA-N	1	0	434.450	3.963	1	30		IHEFRO
CC(C)([NH3+])c1ccc(-c2nc(Nc3cccc(CCN4CCOCC4)c3)ncc2C#N)cc1	ZINC000028819680	563065100	/nfs/dbraw/zinc/06/51/00/563065100.db2.gz	GGRGTDIXAMZKGA-UHFFFAOYSA-N	1	0	442.567	3.827	1	30		IHEFRO
Cn1ncc(-c2ccccc2CN2CCC[C@H]2C[NH+](C)C)c(Oc2cccc(C#N)c2)c1=O	ZINC000045190630	563123544	/nfs/dbraw/zinc/12/35/44/563123544.db2.gz	WOKFJPHXHPNZPM-NRFANRHFSA-N	1	0	443.551	3.637	1	30		IHEFRO
C[NH2+]CCCO/N=C1\CC[C@@]2(C)[C@H](C1)[C@@H](C(=O)OC)C[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12	ZINC000049802506	563139929	/nfs/dbraw/zinc/13/99/29/563139929.db2.gz	HWELCZXZZOTNKO-CPWYMFHOSA-N	1	0	432.605	3.979	1	30		IHEFRO
C[C@H]1CN(Cc2ccc(N(C)C(=O)c3ccc(-c4cccc(C#N)c4)cn3)cc2)CC[NH2+]1	ZINC000095598500	563192113	/nfs/dbraw/zinc/19/21/13/563192113.db2.gz	CTMMIKSYUJHCDV-IBGZPJMESA-N	1	0	425.536	3.691	1	30		IHEFRO
COc1ccc(C#Cc2ccc3c(c2)[C@H]2[C@H](CC[N@@H+]2Cc2ccncc2)[C@H](CO)N3)cc1	ZINC000095667539	563194330	/nfs/dbraw/zinc/19/43/30/563194330.db2.gz	MAGCYJKIMYSXIS-DURWQBQJSA-N	1	0	425.532	3.840	1	30		IHEFRO
COc1cc2c(cc1OC)C(=O)N([C@@H]1CCC[N@H+](CCCOc3ccc(C#N)cc3)C1)CC2	ZINC000013558928	562993701	/nfs/dbraw/zinc/99/37/01/562993701.db2.gz	QHVINNXSAZRUKM-OAQYLSRUSA-N	1	0	449.551	3.507	1	30		IHEFRO
C[C@H]1[C@@H]2CN(C(=O)c3cc4cc(OCC[NH+](C)C)ccc4[nH]3)C3=CC(=O)c4ccccc4[C@@]312	ZINC000040430382	563103402	/nfs/dbraw/zinc/10/34/02/563103402.db2.gz	IJEWWUQDZAIRRI-PQXCKQOFSA-N	1	0	441.531	3.848	1	30		IHEFRO
CCCCCCC[C@]1(c2cc(C)c(NC(=O)C[NH+](CC)CC)c(C)c2)NC(=O)NC1=O	ZINC000049757313	563139223	/nfs/dbraw/zinc/13/92/23/563139223.db2.gz	XKIXGWZHMAQQHW-XMMPIXPASA-N	1	0	430.593	3.979	1	30		IHEFRO
CCN1C(C)=C(C(=O)OC)[C@@H](CCc2ccccc2)[NH+]=C1NCc1ccc2c(c1)OCO2	ZINC000072137928	563164248	/nfs/dbraw/zinc/16/42/48/563164248.db2.gz	CCXAKXFORHYKJL-HXUWFJFHSA-N	1	0	435.524	3.645	1	30		IHEFRO
COc1ccccc1N1CC[NH+](CCCCNC(=O)c2cc3cc(C#N)ccc3o2)CC1	ZINC000040753728	563106266	/nfs/dbraw/zinc/10/62/66/563106266.db2.gz	ZPMKYPOYZYLBSN-UHFFFAOYSA-N	1	0	432.524	3.645	1	30		IHEFRO
CC(C)CN(C)c1ncnc2c1nc(-c1cncc(C#N)c1)n2CC[NH2+]Cc1ccccc1	ZINC000045187814	563122992	/nfs/dbraw/zinc/12/29/92/563122992.db2.gz	OZQSZDCLJANCAU-UHFFFAOYSA-N	1	0	440.555	3.642	1	30		IHEFRO
COc1ccc(CNc2c(CO)cnc3c(NCC[NH+](C)C)cc(C#N)cc32)cc1Cl	ZINC000095585999	563189073	/nfs/dbraw/zinc/18/90/73/563189073.db2.gz	OSFXKBDOLXBQRH-UHFFFAOYSA-N	1	0	439.947	3.846	1	30		IHEFRO
COc1ccc(C(=NNC(N)=[NH2+])[C@H](c2ccc(OC)cc2)[C@H]2OC(=O)c3ccccc32)cc1	ZINC000005809881	562944768	/nfs/dbraw/zinc/94/47/68/562944768.db2.gz	SCDHEMCYZBPAHK-PVVHJVMYSA-N	1	0	444.491	3.586	1	30		IHEFRO
N#Cc1ccc2[nH]cc(CCCC[NH+]3CCN(c4ccc5[nH]c(C(N)=O)cc5c4)CC3)c2c1	ZINC000013582557	562994770	/nfs/dbraw/zinc/99/47/70/562994770.db2.gz	FWBKATFCLSEGMU-UHFFFAOYSA-N	1	0	440.551	3.765	1	30		IHEFRO
CCN1C(C)=C(C(=O)OC)[C@H](CCc2ccccc2)[NH+]=C1NCc1ccc2c(c1)OCO2	ZINC000036381707	563093865	/nfs/dbraw/zinc/09/38/65/563093865.db2.gz	CCXAKXFORHYKJL-FQEVSTJZSA-N	1	0	435.524	3.645	1	30		IHEFRO
N#CC(CCSC(=S)N1CCN(CCO)CC1)(c1ccccc1)c1ccccc1	ZINC000040567663	563105045	/nfs/dbraw/zinc/10/50/45/563105045.db2.gz	BPQZCNHUJIJGEI-UHFFFAOYSA-N	1	0	425.623	3.514	1	30		IHEFRO
Cc1n[nH]c2ccc(-c3cc(OC[C@@H]([NH3+])Cc4ccccc4)cnc3C#CCCO)cc12	ZINC000045354506	563132504	/nfs/dbraw/zinc/13/25/04/563132504.db2.gz	PMHKZESZKHZCSN-NRFANRHFSA-N	1	0	426.520	3.616	1	30		IHEFRO