smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[N@@H+](C[C@H](O)c1ccc(C#N)cc1)C1CCN(CCn2cccn2)CC1	ZINC000178001119	174167085	/nfs/dbraw/zinc/16/70/85/174167085.db2.gz	DQTIUMKHMBWDMK-FQEVSTJZSA-N	2	1	353.470	1.885	10	30		FDEEMP
CN(C[C@H](O)c1ccc(C#N)cc1)C1CC[NH+](CCn2cccn2)CC1	ZINC000178001119	174167086	/nfs/dbraw/zinc/16/70/86/174167086.db2.gz	DQTIUMKHMBWDMK-FQEVSTJZSA-N	2	1	353.470	1.885	10	30		FDEEMP
C=CC[NH+]1CCC(NC(=O)N2CC[N@H+](CCOCC)[C@H](CC)C2)CC1	ZINC000172135025	524128627	/nfs/dbraw/zinc/12/86/27/524128627.db2.gz	JGMMFVHTMGTIOL-GOSISDBHSA-N	2	1	352.523	1.779	10	30		FDEEMP
C=C(C)C[NH+]1CCC(NC(=O)N2C[C@@H](C)[C@@H]([NH+]3CCOCC3)C2)CC1	ZINC000175765345	525003507	/nfs/dbraw/zinc/00/35/07/525003507.db2.gz	ZGCMCKIAZGCQGV-AEFFLSMTSA-N	2	1	350.507	1.389	10	30		FDEEMP
C[C@H](O)C[NH+]1CCC(C[N@@H+](C)C[C@H](O)COc2ccc(C#N)cc2)CC1	ZINC000106125571	525621490	/nfs/dbraw/zinc/62/14/90/525621490.db2.gz	DDROXTVWIZDLJO-LPHOPBHVSA-N	2	1	361.486	1.323	10	30		FDEEMP
C[C@@H](O)C[NH+]1CCC(C[N@@H+](C)[C@H](C)C(=O)NC2(C#N)CCCCC2)CC1	ZINC000247808124	537151474	/nfs/dbraw/zinc/15/14/74/537151474.db2.gz	UAFQJZSXUPBLNH-IAGOWNOFSA-N	2	1	364.534	1.742	10	30		FDEEMP
CN1CCO[C@H](CNC(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)C1	ZINC000104800011	172386726	/nfs/dbraw/zinc/38/67/26/172386726.db2.gz	FLDVYYKLCDGKKX-LJQANCHMSA-N	2	1	371.485	1.106	10	30		FDEEMP
C=C(C)C[NH+]1CCC(NC(=O)N2C[C@@H](C)[C@H]([NH+]3CCOCC3)C2)CC1	ZINC000175765388	525003779	/nfs/dbraw/zinc/00/37/79/525003779.db2.gz	ZGCMCKIAZGCQGV-SJLPKXTDSA-N	2	1	350.507	1.389	10	30		FDEEMP
CC[NH+]=C(NC[C@@H]1CCC[N@H+]1C)N[C@H]1CCN(c2ncccc2Cl)C1	ZINC000261969810	672704393	/nfs/dbraw/zinc/70/43/93/672704393.db2.gz	MMTHSEJOMCXFJM-GJZGRUSLSA-N	2	1	364.925	1.963	10	30		FDEEMP
C#CCNC(=O)[C@H](C)[N@@H+](C)CC1CC[NH+](C[C@@H](O)c2ccccc2)CC1	ZINC000247805651	537151053	/nfs/dbraw/zinc/15/10/53/537151053.db2.gz	SNYNJEAPSAWJPP-FXAWDEMLSA-N	2	1	357.498	1.502	10	30		FDEEMP
CC(C)[N@H+]1CCO[C@H](CN2CCN(CC#Cc3ccc(F)cc3)CC2)C1	ZINC000159932452	524770829	/nfs/dbraw/zinc/77/08/29/524770829.db2.gz	OJTYVGWLCNDQBZ-OAQYLSRUSA-N	2	1	359.489	1.904	10	30		FDEEMP
CC(C)N1CCO[C@H](CN2CCN(CC#Cc3ccc(F)cc3)CC2)C1	ZINC000159932452	524770841	/nfs/dbraw/zinc/77/08/41/524770841.db2.gz	OJTYVGWLCNDQBZ-OAQYLSRUSA-N	2	1	359.489	1.904	10	30		FDEEMP
C[C@@H](O)C[NH+]1CCC(C[N@@H+](C)CCC(=O)Nc2ccccc2C#N)CC1	ZINC000106125288	525618398	/nfs/dbraw/zinc/61/83/98/525618398.db2.gz	ZGEZLKITMFPYDN-MRXNPFEDSA-N	2	1	358.486	1.911	10	30		FDEEMP
C[NH+]=C(NCc1cn(C)nc1C(F)(F)F)N[C@@H]1C[N@H+](C(C)C)C[C@@H]1C	ZINC000261954650	672700933	/nfs/dbraw/zinc/70/09/33/672700933.db2.gz	ILJSQYIYWVKDSK-WCQYABFASA-N	2	1	360.428	1.833	10	30		FDEEMP
CN1CCO[C@@H](CNC(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)C1	ZINC000104800015	172387088	/nfs/dbraw/zinc/38/70/88/172387088.db2.gz	FLDVYYKLCDGKKX-IBGZPJMESA-N	2	1	371.485	1.106	10	30		FDEEMP
C=C(C)C[NH+]1CCC(NC(=O)N2CCC[N@@H+](Cc3cnn(C)c3)CC2)CC1	ZINC000115823634	525067623	/nfs/dbraw/zinc/06/76/23/525067623.db2.gz	IEFUILAWBPLGHT-UHFFFAOYSA-N	2	1	374.533	1.678	10	30		FDEEMP
C=C(C)C[NH+]1CCC(NC(=O)N2CCC[N@H+](Cc3cnn(C)c3)CC2)CC1	ZINC000115823634	525067630	/nfs/dbraw/zinc/06/76/30/525067630.db2.gz	IEFUILAWBPLGHT-UHFFFAOYSA-N	2	1	374.533	1.678	10	30		FDEEMP
C[NH+]=C(NCC1(C(=O)N(C)C)CCCC1)N[C@@H]1C[N@H+](C(C)C)C[C@@H]1C	ZINC000261662403	672646006	/nfs/dbraw/zinc/64/60/06/672646006.db2.gz	AVKMINCUTZUPST-JKSUJKDBSA-N	2	1	351.539	1.529	10	30		FDEEMP
C=CC[NH+]1CCC(NC(=O)N2CCCC[C@@H](N3CC[NH+](C)CC3)C2)CC1	ZINC000091855004	524800506	/nfs/dbraw/zinc/80/05/06/524800506.db2.gz	MTIYVQGOYXYITJ-LJQANCHMSA-N	2	1	363.550	1.448	10	30		FDEEMP
C[NH+]=C(NCCN1CCc2sccc2C1)N[C@@H]1C[N@H+](C(C)C)C[C@H]1C	ZINC000262007777	672711127	/nfs/dbraw/zinc/71/11/27/672711127.db2.gz	WBFAFJAJULAROL-NVXWUHKLSA-N	2	1	363.575	2.000	10	30		FDEEMP
C[NH+]=C(NC[C@]1([NH+](C)C)CCSC1)N[C@@H]1CCN(c2ccccc2)C1	ZINC000262781237	672848706	/nfs/dbraw/zinc/84/87/06/672848706.db2.gz	KZWIAKDZSCDMLQ-VQIMIIECSA-N	2	1	361.559	1.868	10	30		FDEEMP
C=C(C)C[NH+]1CCC(NC(=O)N2C[C@H]([NH+]3CCOCC3)[C@@H](C)C2)CC1	ZINC000175765364	525003044	/nfs/dbraw/zinc/00/30/44/525003044.db2.gz	ZGCMCKIAZGCQGV-WMZOPIPTSA-N	2	1	350.507	1.389	10	30		FDEEMP
Cc1[nH+]ccn1C[C@H]1CCC[N@H+]1CC(=O)N1CCN([C@@H](C#N)C(C)C)CC1	ZINC000180705237	525743616	/nfs/dbraw/zinc/74/36/16/525743616.db2.gz	FAVXYUBKBWOXFI-MOPGFXCFSA-N	2	1	372.517	1.348	10	30		FDEEMP
Cc1[nH+]ccn1C[C@H]1CCC[N@@H+]1CC(=O)N1CCN([C@@H](C#N)C(C)C)CC1	ZINC000180705237	525743627	/nfs/dbraw/zinc/74/36/27/525743627.db2.gz	FAVXYUBKBWOXFI-MOPGFXCFSA-N	2	1	372.517	1.348	10	30		FDEEMP
CC[NH+]=C(NC[C@H]1CCC[N@H+]1C)N1CCN(c2nc(CC)ns2)CC1	ZINC000153154808	671896413	/nfs/dbraw/zinc/89/64/13/671896413.db2.gz	GRGLBFCGTVJCKE-CQSZACIVSA-N	2	1	365.551	1.282	10	30		FDEEMP
C=C(C)C[NH+]1CCC(NC(=O)N2CC[N@@H+](C[C@H](C)O)[C@@H](CC)C2)CC1	ZINC000248449460	672534471	/nfs/dbraw/zinc/53/44/71/672534471.db2.gz	FBBCQQRBQCQAIB-WMZOPIPTSA-N	2	1	352.523	1.514	10	30		FDEEMP
COc1ccc(C#N)cc1CN1CCN(C[C@@H]2C[N@H+](C(C)C)CCO2)CC1	ZINC000159933711	524771937	/nfs/dbraw/zinc/77/19/37/524771937.db2.gz	HUBGZPYUYRKQRZ-HXUWFJFHSA-N	2	1	372.513	1.794	10	30		FDEEMP
COc1ccc(C#N)cc1CN1CCN(C[C@@H]2CN(C(C)C)CCO2)CC1	ZINC000159933711	524771947	/nfs/dbraw/zinc/77/19/47/524771947.db2.gz	HUBGZPYUYRKQRZ-HXUWFJFHSA-N	2	1	372.513	1.794	10	30		FDEEMP
C[C@@H](O)C[NH+]1CCC(C[N@@H+](C)[C@@H](C)C(=O)Nc2cccc(C#N)c2)CC1	ZINC000106126649	525620915	/nfs/dbraw/zinc/62/09/15/525620915.db2.gz	AIOYWUCEDRKAGF-CVEARBPZSA-N	2	1	358.486	1.910	10	30		FDEEMP
Cc1ncsc1CN(C)C[C@@H]1CC[N@H+]([C@@H](C)C(=O)N(C)CCC#N)C1	ZINC000195266609	537383619	/nfs/dbraw/zinc/38/36/19/537383619.db2.gz	JUFCYWFYTZKBQR-HOTGVXAUSA-N	2	1	363.531	1.966	10	30		FDEEMP
C=CCNC(=O)NC(=O)CN1CC[C@@H](C[N@H+](C)Cc2scnc2C)C1	ZINC000195268902	537384121	/nfs/dbraw/zinc/38/41/21/537384121.db2.gz	OXJBHIXDEBFNDE-AWEZNQCLSA-N	2	1	365.503	1.217	10	30		FDEEMP
CC[NH+]=C(NCC1CCN(C(C)=O)CC1)N[C@@H]1C[N@H+](C(C)C)C[C@H]1C	ZINC000245645612	672456090	/nfs/dbraw/zinc/45/60/90/672456090.db2.gz	TVBMSHJUWBXESR-CRAIPNDOSA-N	2	1	351.539	1.529	10	30		FDEEMP
CC[NH+]=C(NC[C@]1([NH+](C)C)CCSC1)N[C@@H]1CCCn2nc(C)nc21	ZINC000262794937	672850358	/nfs/dbraw/zinc/85/03/58/672850358.db2.gz	PCVSZYJIFXEDQL-RHSMWYFYSA-N	2	1	365.551	1.414	10	30		FDEEMP
CC[NH+]=C(NC[C@@H]1CCC[N@H+]1C)N1CCN(c2nc(CC)ns2)CC1	ZINC000153154707	671896476	/nfs/dbraw/zinc/89/64/76/671896476.db2.gz	GRGLBFCGTVJCKE-AWEZNQCLSA-N	2	1	365.551	1.282	10	30		FDEEMP
C[C@@H](O)C[NH+]1CCC(C[N@@H+](C)[C@@H](C)C(=O)NC2(C#N)CCCCC2)CC1	ZINC000106125443	525620488	/nfs/dbraw/zinc/62/04/88/525620488.db2.gz	UAFQJZSXUPBLNH-SJORKVTESA-N	2	1	364.534	1.742	10	30		FDEEMP
C=CCNC(=O)NC(=O)[C@@H](C)N1CC[C@@H](C[N@@H+](C)Cc2cccnc2)C1	ZINC000248650346	537201432	/nfs/dbraw/zinc/20/14/32/537201432.db2.gz	MATSDXINJMIBJB-WBVHZDCISA-N	2	1	359.474	1.236	10	30		FDEEMP
CCN(CCC#N)C(=O)C[N@@H+]1CC[C@H](CN(C)Cc2scnc2C)C1	ZINC000195252171	537377517	/nfs/dbraw/zinc/37/75/17/537377517.db2.gz	XGYVKTDWPFEODH-MRXNPFEDSA-N	2	1	363.531	1.967	10	30		FDEEMP
CCN(CCC#N)C(=O)C[N@H+]1CC[C@H](CN(C)Cc2scnc2C)C1	ZINC000195252171	537377527	/nfs/dbraw/zinc/37/75/27/537377527.db2.gz	XGYVKTDWPFEODH-MRXNPFEDSA-N	2	1	363.531	1.967	10	30		FDEEMP
C[NH+]=C(NC[C@H]1CCC[N@H+]1C)N(C)Cc1cc(Br)cn1C	ZINC000261816239	672676890	/nfs/dbraw/zinc/67/68/90/672676890.db2.gz	TXXPYYAAHONUAF-CYBMUJFWSA-N	2	1	356.312	1.889	10	30		FDEEMP
C=CCNC(=O)NC(=O)[C@H](C)N1CC[C@@H](C[N@@H+](C)Cc2cccnc2)C1	ZINC000248650343	537201570	/nfs/dbraw/zinc/20/15/70/537201570.db2.gz	MATSDXINJMIBJB-RDJZCZTQSA-N	2	1	359.474	1.236	10	30		FDEEMP
C=C(C)C[NH+]1CCC(NC(=O)N2CC[N@@H+](C[C@H](C)O)[C@H](CC)C2)CC1	ZINC000248449458	672534484	/nfs/dbraw/zinc/53/44/84/672534484.db2.gz	FBBCQQRBQCQAIB-FUHWJXTLSA-N	2	1	352.523	1.514	10	30		FDEEMP
C=CC[NH+]1CCC(NC(=O)N2CCC[N@@H+](Cc3cnn(C)c3)CC2)CC1	ZINC000172150960	524137005	/nfs/dbraw/zinc/13/70/05/524137005.db2.gz	XVEIVADUJJPEGQ-UHFFFAOYSA-N	2	1	360.506	1.288	10	30		FDEEMP
C=CC[NH+]1CCC(NC(=O)N2CCC[N@H+](Cc3cnn(C)c3)CC2)CC1	ZINC000172150960	524137013	/nfs/dbraw/zinc/13/70/13/524137013.db2.gz	XVEIVADUJJPEGQ-UHFFFAOYSA-N	2	1	360.506	1.288	10	30		FDEEMP
COc1cc(C#N)ccc1OCC[N@@H+](C)CC1CC[NH+](C[C@@H](C)O)CC1	ZINC000157961039	524375133	/nfs/dbraw/zinc/37/51/33/524375133.db2.gz	VDOSGIYDKIWOHH-MRXNPFEDSA-N	2	1	361.486	1.970	10	30		FDEEMP
C=C(C)C[NH+]1CCC(NC(=O)N2CC[N@@H+](CCOC)[C@@H](CC)C2)CC1	ZINC000117493456	525353025	/nfs/dbraw/zinc/35/30/25/525353025.db2.gz	DVFKWXDDLSTUOU-SFHVURJKSA-N	2	1	352.523	1.779	10	30		FDEEMP
C=CC[NH+]1CCC(NC(=O)N2CCC[N@@H+](Cc3cnn(CC)c3)CC2)CC1	ZINC000171870879	526161525	/nfs/dbraw/zinc/16/15/25/526161525.db2.gz	XQSKECFRPKQHJZ-UHFFFAOYSA-N	2	1	374.533	1.771	10	30		FDEEMP
C=CC[NH+]1CCC(NC(=O)N2CCC[N@H+](Cc3cnn(CC)c3)CC2)CC1	ZINC000171870879	526161537	/nfs/dbraw/zinc/16/15/37/526161537.db2.gz	XQSKECFRPKQHJZ-UHFFFAOYSA-N	2	1	374.533	1.771	10	30		FDEEMP
C[NH+]=C(NC[C@]1([NH+](C)C)CCSC1)N[C@H]1CCN(c2ccccc2)C1	ZINC000262781233	672848760	/nfs/dbraw/zinc/84/87/60/672848760.db2.gz	KZWIAKDZSCDMLQ-QFBILLFUSA-N	2	1	361.559	1.868	10	30		FDEEMP
C=CCOc1c(Br)cc(C[NH2+]C[C@@H]2C[NH2+]C[C@H]2O)cc1OC	ZINC000263304243	537012951	/nfs/dbraw/zinc/01/29/51/537012951.db2.gz	XOLPTQYWZGBXSF-TZMCWYRMSA-N	2	1	371.275	1.692	10	30		FDEEMP
C[NH+]=C(NC[C@H]1CCC[N@@H+]1CC(C)C)N1CCS(=O)(=O)C(C)(C)C1	ZINC000261990113	672707471	/nfs/dbraw/zinc/70/74/71/672707471.db2.gz	RDCIISBARJFSJP-OAHLLOKOSA-N	2	1	358.552	1.191	10	30		FDEEMP
C[NH+]=C(NC[C@H]1CCC[N@H+]1CC(C)C)N1CCS(=O)(=O)C(C)(C)C1	ZINC000261990113	672707473	/nfs/dbraw/zinc/70/74/73/672707473.db2.gz	RDCIISBARJFSJP-OAHLLOKOSA-N	2	1	358.552	1.191	10	30		FDEEMP
C=CCNC(=O)NC(=O)CN1CC[C@H](C[N@H+](C)Cc2scnc2C)C1	ZINC000195268916	537383873	/nfs/dbraw/zinc/38/38/73/537383873.db2.gz	OXJBHIXDEBFNDE-CQSZACIVSA-N	2	1	365.503	1.217	10	30		FDEEMP
C[NH+]=C(NCC1(C(=O)N(C)C)CCCC1)N[C@@H]1C[N@H+](C(C)C)C[C@H]1C	ZINC000261662400	672645905	/nfs/dbraw/zinc/64/59/05/672645905.db2.gz	AVKMINCUTZUPST-HZPDHXFCSA-N	2	1	351.539	1.529	10	30		FDEEMP
C[NH+]=C(NC[C@@H]1CCC[N@H+]1C)N[C@@H]1CCN(c2ncccc2Cl)C1	ZINC000261824451	672678991	/nfs/dbraw/zinc/67/89/91/672678991.db2.gz	UVMUYXVIORIVHC-KGLIPLIRSA-N	2	1	350.898	1.573	10	30		FDEEMP
CC[NH+]=C(NC[C@]1([NH+](C)C)CCSC1)N1CC[C@H](c2cnn(C)c2)C1	ZINC000262778773	672847821	/nfs/dbraw/zinc/84/78/21/672847821.db2.gz	KRQHOEISDSGBQR-MAUKXSAKSA-N	2	1	364.563	1.612	10	30		FDEEMP
C#CC[NH+]1CCC(C(=O)NC[C@@H]2C[C@@H](O)C[N@@H+]2Cc2ccccc2)CC1	ZINC000089961221	524561515	/nfs/dbraw/zinc/56/15/15/524561515.db2.gz	SCVBFJVCPLRKKC-VQTJNVASSA-N	2	1	355.482	1.083	10	30		FDEEMP
C#CCNC(=O)[C@H](C)[N@@H+](C)CC1CC[NH+](C[C@H](O)c2ccccc2)CC1	ZINC000106127601	525620289	/nfs/dbraw/zinc/62/02/89/525620289.db2.gz	SNYNJEAPSAWJPP-PXNSSMCTSA-N	2	1	357.498	1.502	10	30		FDEEMP
C#CCNC(=O)[C@@H](C)[N@@H+](C)CC1CC[NH+](C[C@@H](O)c2ccccc2)CC1	ZINC000247805653	537150746	/nfs/dbraw/zinc/15/07/46/537150746.db2.gz	SNYNJEAPSAWJPP-YLJYHZDGSA-N	2	1	357.498	1.502	10	30		FDEEMP
C[C@H](C(=O)NC1(C#N)CCCCC1)[N@H+](C)CC1CC[NH+](C[C@H](C)O)CC1	ZINC000247808120	537151511	/nfs/dbraw/zinc/15/15/11/537151511.db2.gz	UAFQJZSXUPBLNH-DLBZAZTESA-N	2	1	364.534	1.742	10	30		FDEEMP
C#CC[NH+]1CCC(C(=O)NC[C@@H]2C[C@H](O)C[N@@H+]2Cc2ccccc2)CC1	ZINC000089961219	524562445	/nfs/dbraw/zinc/56/24/45/524562445.db2.gz	SCVBFJVCPLRKKC-PMACEKPBSA-N	2	1	355.482	1.083	10	30		FDEEMP
C[NH+]=C(NC[C@@H]1CCC[N@H+]1C)N1CCC(OC[C@H]2CCCCO2)CC1	ZINC000261652924	672643519	/nfs/dbraw/zinc/64/35/19/672643519.db2.gz	FEYMGDVSLHDZFS-FUHWJXTLSA-N	2	1	352.523	1.706	10	30		FDEEMP
C=CCOc1c(Br)cc(C[NH2+]C[C@H]2C[NH2+]C[C@H]2O)cc1OC	ZINC000263304239	537013026	/nfs/dbraw/zinc/01/30/26/537013026.db2.gz	XOLPTQYWZGBXSF-GXTWGEPZSA-N	2	1	371.275	1.692	10	30		FDEEMP
C[NH+]=C(NCCN1CCc2sccc2C1)N[C@@H]1C[N@H+](C(C)C)C[C@@H]1C	ZINC000262007772	672710948	/nfs/dbraw/zinc/71/09/48/672710948.db2.gz	WBFAFJAJULAROL-DOTOQJQBSA-N	2	1	363.575	2.000	10	30		FDEEMP
CC(C)[N@H+]1CCO[C@@H](CN2CCN(CC#Cc3ccc(F)cc3)CC2)C1	ZINC000159932610	524770696	/nfs/dbraw/zinc/77/06/96/524770696.db2.gz	OJTYVGWLCNDQBZ-NRFANRHFSA-N	2	1	359.489	1.904	10	30		FDEEMP
CC(C)N1CCO[C@@H](CN2CCN(CC#Cc3ccc(F)cc3)CC2)C1	ZINC000159932610	524770709	/nfs/dbraw/zinc/77/07/09/524770709.db2.gz	OJTYVGWLCNDQBZ-NRFANRHFSA-N	2	1	359.489	1.904	10	30		FDEEMP
COc1cc(C#N)ccc1OCC[N@@H+](C)CC1CC[NH+](C[C@H](C)O)CC1	ZINC000157960905	524375160	/nfs/dbraw/zinc/37/51/60/524375160.db2.gz	VDOSGIYDKIWOHH-INIZCTEOSA-N	2	1	361.486	1.970	10	30		FDEEMP
C=C(C)C[NH+]1CCC(NC(=O)N2C[C@H](C)[C@H]([NH+]3CCOCC3)C2)CC1	ZINC000175765405	525002750	/nfs/dbraw/zinc/00/27/50/525002750.db2.gz	ZGCMCKIAZGCQGV-FUHWJXTLSA-N	2	1	350.507	1.389	10	30		FDEEMP
C[C@H](O)C[NH+]1CCC(C[N@@H+](C)[C@@H](C)C(=O)Nc2cccc(C#N)c2)CC1	ZINC000106126647	525622113	/nfs/dbraw/zinc/62/21/13/525622113.db2.gz	AIOYWUCEDRKAGF-HOTGVXAUSA-N	2	1	358.486	1.910	10	30		FDEEMP
C[NH+]=C(NC[C@@H]1CCC[N@H+]1C)N1CCC(OC[C@@H]2CCCCO2)CC1	ZINC000261652937	672643530	/nfs/dbraw/zinc/64/35/30/672643530.db2.gz	FEYMGDVSLHDZFS-WMZOPIPTSA-N	2	1	352.523	1.706	10	30		FDEEMP
C[C@@H](O)C[NH+]1CCC(C[N@@H+](C)C[C@@H](O)COc2ccc(C#N)cc2)CC1	ZINC000247542399	537131864	/nfs/dbraw/zinc/13/18/64/537131864.db2.gz	DDROXTVWIZDLJO-VQIMIIECSA-N	2	1	361.486	1.323	10	30		FDEEMP
C#CC[NH+]1CCC(C(=O)N2CC[C@H](C[N@H+](C)Cc3cccnc3)C2)CC1	ZINC000190578805	537179405	/nfs/dbraw/zinc/17/94/05/537179405.db2.gz	ALDSUUHFXRCTQM-LJQANCHMSA-N	2	1	354.498	1.707	10	30		FDEEMP
C[NH+]=C(NC[C@]1([NH+](C)C)CCSC1)N[C@H]1CCCn2nc(C)nc21	ZINC000262762039	672844086	/nfs/dbraw/zinc/84/40/86/672844086.db2.gz	GGAABVVOQLHLCZ-XJKSGUPXSA-N	2	1	351.524	1.024	10	30		FDEEMP
CC[NH+]=C(NC[C@@H]1CCC[N@H+]1C)N[C@@H]1CCN(c2ncccc2Cl)C1	ZINC000261969804	672704436	/nfs/dbraw/zinc/70/44/36/672704436.db2.gz	MMTHSEJOMCXFJM-CABCVRRESA-N	2	1	364.925	1.963	10	30		FDEEMP
C#CC[NH+]1CCC(C(=O)NC[C@H]2C[C@H](O)C[N@@H+]2Cc2ccccc2)CC1	ZINC000089961220	524562744	/nfs/dbraw/zinc/56/27/44/524562744.db2.gz	SCVBFJVCPLRKKC-UXHICEINSA-N	2	1	355.482	1.083	10	30		FDEEMP
CC[NH+]=C(NC[C@H]1CCC[N@@H+]1CC(C)C)N1CCS(=O)(=O)C(C)(C)C1	ZINC000158621502	671981766	/nfs/dbraw/zinc/98/17/66/671981766.db2.gz	VZXHGSUFKGFHAO-MRXNPFEDSA-N	2	1	372.579	1.581	10	30		FDEEMP
CC[NH+]=C(NC[C@H]1CCC[N@H+]1CC(C)C)N1CCS(=O)(=O)C(C)(C)C1	ZINC000158621502	671981769	/nfs/dbraw/zinc/98/17/69/671981769.db2.gz	VZXHGSUFKGFHAO-MRXNPFEDSA-N	2	1	372.579	1.581	10	30		FDEEMP
Cc1ncsc1CN(C)C[C@H]1CC[N@H+]([C@@H](C)C(=O)N(C)CCC#N)C1	ZINC000195266625	537382724	/nfs/dbraw/zinc/38/27/24/537382724.db2.gz	JUFCYWFYTZKBQR-JKSUJKDBSA-N	2	1	363.531	1.966	10	30		FDEEMP
C[NH+]=C(NC[C@@H]1CCC[N@H+]1C)N[C@H]1CCN(c2c(F)cccc2F)C1	ZINC000261818841	672677303	/nfs/dbraw/zinc/67/73/03/672677303.db2.gz	UGFYURITDBENJJ-KBPBESRZSA-N	2	1	351.445	1.803	10	30		FDEEMP
C[NH+]=C(NC[C@@H]1CCC[N@H+]1C)N[C@@H]1CCN(c2c(F)cccc2F)C1	ZINC000261818843	672677559	/nfs/dbraw/zinc/67/75/59/672677559.db2.gz	UGFYURITDBENJJ-KGLIPLIRSA-N	2	1	351.445	1.803	10	30		FDEEMP
Cc1[nH+]ccn1C[C@@H]1CCC[N@H+]1CC(=O)N1CCN([C@@H](C#N)C(C)C)CC1	ZINC000180705220	525742759	/nfs/dbraw/zinc/74/27/59/525742759.db2.gz	FAVXYUBKBWOXFI-OALUTQOASA-N	2	1	372.517	1.348	10	30		FDEEMP
Cc1[nH+]ccn1C[C@@H]1CCC[N@@H+]1CC(=O)N1CCN([C@@H](C#N)C(C)C)CC1	ZINC000180705220	525742762	/nfs/dbraw/zinc/74/27/62/525742762.db2.gz	FAVXYUBKBWOXFI-OALUTQOASA-N	2	1	372.517	1.348	10	30		FDEEMP
C=CC[NH+]1CCC(NC(=O)N2CC[N@H+](CCOCC)[C@@H](CC)C2)CC1	ZINC000172135029	524128470	/nfs/dbraw/zinc/12/84/70/524128470.db2.gz	JGMMFVHTMGTIOL-SFHVURJKSA-N	2	1	352.523	1.779	10	30		FDEEMP
C[C@@H](O)C[NH+]1CCC(C[N@@H+](C)[C@H](C)C(=O)Nc2cccc(C#N)c2)CC1	ZINC000246916259	537051165	/nfs/dbraw/zinc/05/11/65/537051165.db2.gz	AIOYWUCEDRKAGF-HZPDHXFCSA-N	2	1	358.486	1.910	10	30		FDEEMP
C[NH+]=C(NC[C@H]1CCC[N@H+]1C)N1CCN(c2cc(F)ccc2F)CC1	ZINC000156178920	671951671	/nfs/dbraw/zinc/95/16/71/671951671.db2.gz	GXWOLKVEYAUIJW-OAHLLOKOSA-N	2	1	351.445	1.756	10	30		FDEEMP
C[NH+]=C(NC[C@H]1CCC[N@H+]1C)NCC1(N2CCOCC2)CCCCC1	ZINC000263077083	672861065	/nfs/dbraw/zinc/86/10/65/672861065.db2.gz	CPFFZOSIWUDDEN-QGZVFWFLSA-N	2	1	351.539	1.281	10	30		FDEEMP
C[NH+]=C(NC[C@@H]1CCC[N@H+]1C)N(C)Cc1cc(Br)cn1C	ZINC000261816242	672677048	/nfs/dbraw/zinc/67/70/48/672677048.db2.gz	TXXPYYAAHONUAF-ZDUSSCGKSA-N	2	1	356.312	1.889	10	30		FDEEMP
C[C@H](O)C[NH+]1CCC(C[N@@H+](C)C[C@@H](O)COc2ccc(C#N)cc2)CC1	ZINC000247542396	537131960	/nfs/dbraw/zinc/13/19/60/537131960.db2.gz	DDROXTVWIZDLJO-QFBILLFUSA-N	2	1	361.486	1.323	10	30		FDEEMP
CC(C)[N@H+]1C[C@@H](C)[C@H](NC(NCC(=O)N(C)C)=[NH+]C2CCCCC2)C1	ZINC000262316933	672767990	/nfs/dbraw/zinc/76/79/90/672767990.db2.gz	QWJIMFKVGJCHBP-NVXWUHKLSA-N	2	1	351.539	1.671	10	30		FDEEMP
C#CC[NH+]1CCC(C(=O)NC[C@H]2C[C@@H](O)C[N@@H+]2Cc2ccccc2)CC1	ZINC000089961222	524561884	/nfs/dbraw/zinc/56/18/84/524561884.db2.gz	SCVBFJVCPLRKKC-WOJBJXKFSA-N	2	1	355.482	1.083	10	30		FDEEMP
C#CCNC(=O)[C@@H](C)[N@@H+](C)CC1CC[NH+](C[C@H](O)c2ccccc2)CC1	ZINC000106127604	525621005	/nfs/dbraw/zinc/62/10/05/525621005.db2.gz	SNYNJEAPSAWJPP-XLIONFOSSA-N	2	1	357.498	1.502	10	30		FDEEMP
C=C(C)C[NH+]1CCC(NC(=O)N2CC[N@@H+](CCOC)[C@H](CC)C2)CC1	ZINC000117493452	525351817	/nfs/dbraw/zinc/35/18/17/525351817.db2.gz	DVFKWXDDLSTUOU-GOSISDBHSA-N	2	1	352.523	1.779	10	30		FDEEMP
C[C@H](O)C[NH+]1CCC(C[N@@H+](C)[C@@H](C)C(=O)NC2(C#N)CCCCC2)CC1	ZINC000106125439	525621515	/nfs/dbraw/zinc/62/15/15/525621515.db2.gz	UAFQJZSXUPBLNH-IRXDYDNUSA-N	2	1	364.534	1.742	10	30		FDEEMP
C#CC[NH+]1CCC(C(=O)N2CC[C@@H](C[N@H+](C)Cc3cccnc3)C2)CC1	ZINC000190578781	537179221	/nfs/dbraw/zinc/17/92/21/537179221.db2.gz	ALDSUUHFXRCTQM-IBGZPJMESA-N	2	1	354.498	1.707	10	30		FDEEMP
C[NH+]=C(NC[C@]1([NH+](C)C)CCSC1)N1CC[C@@H](Oc2ccccn2)C1	ZINC000261946978	672699223	/nfs/dbraw/zinc/69/92/23/672699223.db2.gz	GDOOYDPPCIBJGV-CRAIPNDOSA-N	2	1	363.531	1.547	10	30		FDEEMP
C=CCOc1c(Br)cc(C[NH2+]C[C@@H]2C[NH2+]C[C@@H]2O)cc1OC	ZINC000263304242	537013366	/nfs/dbraw/zinc/01/33/66/537013366.db2.gz	XOLPTQYWZGBXSF-OCCSQVGLSA-N	2	1	371.275	1.692	10	30		FDEEMP
CCN(C[C@@H](C)C#N)C(=O)CN1CC[C@@H](C[N@@H+](C)Cc2cccnc2)C1	ZINC000248661782	537202828	/nfs/dbraw/zinc/20/28/28/537202828.db2.gz	XPUDMDSKCYVTCL-HKUYNNGSSA-N	2	1	357.502	1.843	10	30		FDEEMP
N=C(N)NN=Cc1ccc(Sc2ccc(C=NNC(N)=[NH2+])cc2)cc1	ZINC000584604658	551523580	/nfs/dbraw/zinc/52/35/80/551523580.db2.gz	BPDOTVMESDRXPJ-VGENTYGXSA-N	2	1	354.443	1.472	10	30		FDEEMP
C[C@@H](O)C[NH+]1CCC(C[N@@H+](C)CCC(=O)Nc2sccc2C#N)CC1	ZINC000106126435	525622021	/nfs/dbraw/zinc/62/20/21/525622021.db2.gz	KNIGBSNHEZCXOY-CQSZACIVSA-N	2	1	364.515	1.973	10	30		FDEEMP
C[NH+]=C(NC[C@@H]1CCC[N@H+]1C)N1CCN(c2cc(F)ccc2F)CC1	ZINC000156178788	671951776	/nfs/dbraw/zinc/95/17/76/671951776.db2.gz	GXWOLKVEYAUIJW-HNNXBMFYSA-N	2	1	351.445	1.756	10	30		FDEEMP
C[NH+]=C(NC[C@]1([NH+](C)C)CCSC1)N1CC[C@H](Oc2ccccn2)C1	ZINC000261946979	672699352	/nfs/dbraw/zinc/69/93/52/672699352.db2.gz	GDOOYDPPCIBJGV-MAUKXSAKSA-N	2	1	363.531	1.547	10	30		FDEEMP
C[NH+]=C(NC[C@]1([NH+](C)C)CCSC1)N[C@@H]1CCCn2nc(C)nc21	ZINC000262762036	672843980	/nfs/dbraw/zinc/84/39/80/672843980.db2.gz	GGAABVVOQLHLCZ-CZUORRHYSA-N	2	1	351.524	1.024	10	30		FDEEMP
CCN(C[C@H](C)C#N)C(=O)CN1CC[C@@H](C[N@@H+](C)Cc2cccnc2)C1	ZINC000248661783	537203020	/nfs/dbraw/zinc/20/30/20/537203020.db2.gz	XPUDMDSKCYVTCL-MJGOQNOKSA-N	2	1	357.502	1.843	10	30		FDEEMP
C[NH+]=C(NCc1cn(C)nc1C(F)(F)F)N[C@@H]1C[N@H+](C(C)C)C[C@H]1C	ZINC000261954647	672701017	/nfs/dbraw/zinc/70/10/17/672701017.db2.gz	ILJSQYIYWVKDSK-DGCLKSJQSA-N	2	1	360.428	1.833	10	30		FDEEMP
C[C@H](O)C[NH+]1CCC(C[N@@H+](C)CCC(=O)Nc2sccc2C#N)CC1	ZINC000106126432	525622097	/nfs/dbraw/zinc/62/20/97/525622097.db2.gz	KNIGBSNHEZCXOY-AWEZNQCLSA-N	2	1	364.515	1.973	10	30		FDEEMP
CC[NH+]=C(NCC1CCN(C(C)=O)CC1)N[C@@H]1C[N@H+](C(C)C)C[C@@H]1C	ZINC000158390131	671979356	/nfs/dbraw/zinc/97/93/56/671979356.db2.gz	TVBMSHJUWBXESR-MAUKXSAKSA-N	2	1	351.539	1.529	10	30		FDEEMP
C=C(C)C[NH+]1CCC(NC(=O)N2CC[N@@H+](C[C@@H](C)O)[C@@H](CC)C2)CC1	ZINC000181720218	525906436	/nfs/dbraw/zinc/90/64/36/525906436.db2.gz	FBBCQQRBQCQAIB-AEFFLSMTSA-N	2	1	352.523	1.514	10	30		FDEEMP
C=C(C)C[NH+]1CCC(NC(=O)N2CC[N@@H+](C[C@@H](C)O)[C@H](CC)C2)CC1	ZINC000181720195	525905659	/nfs/dbraw/zinc/90/56/59/525905659.db2.gz	FBBCQQRBQCQAIB-SJLPKXTDSA-N	2	1	352.523	1.514	10	30		FDEEMP
C[NH+]=C(NC[C@]1([NH+](C)C)CCSC1)N1CC[C@H](c2cnn(C)c2)C1	ZINC000262827560	672851583	/nfs/dbraw/zinc/85/15/83/672851583.db2.gz	YSGPHDHSELARRT-WMLDXEAASA-N	2	1	350.536	1.222	10	30		FDEEMP
C[NH+]=C(NC[C@@H]1CCC[N@H+]1C)NCC1(N2CCOCC2)CCCCC1	ZINC000263077072	672861118	/nfs/dbraw/zinc/86/11/18/672861118.db2.gz	CPFFZOSIWUDDEN-KRWDZBQOSA-N	2	1	351.539	1.281	10	30		FDEEMP
C[N@@H+](C[C@@H](O)c1ccc(C#N)cc1)C1CCN(CCn2cccn2)CC1	ZINC000178001135	174167077	/nfs/dbraw/zinc/16/70/77/174167077.db2.gz	DQTIUMKHMBWDMK-HXUWFJFHSA-N	2	1	353.470	1.885	10	30		FDEEMP
CN(C[C@@H](O)c1ccc(C#N)cc1)C1CC[NH+](CCn2cccn2)CC1	ZINC000178001135	174167079	/nfs/dbraw/zinc/16/70/79/174167079.db2.gz	DQTIUMKHMBWDMK-HXUWFJFHSA-N	2	1	353.470	1.885	10	30		FDEEMP
CCN(CCC#N)C(=O)C[N@@H+]1CC[C@@H](CN(C)Cc2scnc2C)C1	ZINC000195252184	537378040	/nfs/dbraw/zinc/37/80/40/537378040.db2.gz	XGYVKTDWPFEODH-INIZCTEOSA-N	2	1	363.531	1.967	10	30		FDEEMP
CCN(CCC#N)C(=O)C[N@H+]1CC[C@@H](CN(C)Cc2scnc2C)C1	ZINC000195252184	537378048	/nfs/dbraw/zinc/37/80/48/537378048.db2.gz	XGYVKTDWPFEODH-INIZCTEOSA-N	2	1	363.531	1.967	10	30		FDEEMP
C=CCOc1c(Br)cc(C[NH2+]C[C@H]2C[NH2+]C[C@@H]2O)cc1OC	ZINC000263304240	537012917	/nfs/dbraw/zinc/01/29/17/537012917.db2.gz	XOLPTQYWZGBXSF-JSGCOSHPSA-N	2	1	371.275	1.692	10	30		FDEEMP
COc1ccc(C#N)cc1CN1CCN(C[C@H]2C[N@H+](C(C)C)CCO2)CC1	ZINC000159933854	524771197	/nfs/dbraw/zinc/77/11/97/524771197.db2.gz	HUBGZPYUYRKQRZ-FQEVSTJZSA-N	2	1	372.513	1.794	10	30		FDEEMP
COc1ccc(C#N)cc1CN1CCN(C[C@H]2CN(C(C)C)CCO2)CC1	ZINC000159933854	524771208	/nfs/dbraw/zinc/77/12/08/524771208.db2.gz	HUBGZPYUYRKQRZ-FQEVSTJZSA-N	2	1	372.513	1.794	10	30		FDEEMP
CCCCCCCCS(=O)(=O)NCCC[NH2+]CCC[NH2+]CCC[NH3+]	ZINC000044018393	521918522	/nfs/dbraw/zinc/91/85/22/521918522.db2.gz	WBLSMEZHJYMGGJ-UHFFFAOYSA-N	3	1	364.600	1.575	10	30		FDEEMP
C=CC[NH+]1CCC(NC(=O)N2CCCC[C@H](N3CC[NH+](C)CC3)C2)CC1	ZINC000091855005	524800952	/nfs/dbraw/zinc/80/09/52/524800952.db2.gz	MTIYVQGOYXYITJ-IBGZPJMESA-N	2	1	363.550	1.448	10	30		FDEEMP
CC(=O)Nc1c[nH+]c(Nc2cnc(C#N)cn2)cc1NCC1CC[NH2+]CC1	ZINC000098178689	222230465	/nfs/dbraw/zinc/23/04/65/222230465.db2.gz	PUWXRWRIEGIWQC-UHFFFAOYSA-N	2	1	366.429	1.857	10	30		FDEEMP
C[C@H](O)C[NH+]1CCC(C[N@@H+](C)CCC(=O)Nc2ccccc2C#N)CC1	ZINC000106125286	525615907	/nfs/dbraw/zinc/61/59/07/525615907.db2.gz	ZGEZLKITMFPYDN-INIZCTEOSA-N	2	1	358.486	1.911	10	30		FDEEMP
C[NH+]=C(NC[C@]1([NH+](C)C)CCSC1)N1CC[C@@H](c2cnn(C)c2)C1	ZINC000262827559	672851750	/nfs/dbraw/zinc/85/17/50/672851750.db2.gz	YSGPHDHSELARRT-RHSMWYFYSA-N	2	1	350.536	1.222	10	30		FDEEMP
CC(C)[N@H+]1C[C@@H](C)[C@@H](NC(NCC(=O)N(C)C)=[NH+]C2CCCCC2)C1	ZINC000262316937	672767927	/nfs/dbraw/zinc/76/79/27/672767927.db2.gz	QWJIMFKVGJCHBP-WBVHZDCISA-N	2	1	351.539	1.671	10	30		FDEEMP
N=C(N)NN=Cc1ccc(CCc2ccc(C=NNC(N)=[NH2+])cc2)cc1	ZINC000584604774	551523646	/nfs/dbraw/zinc/52/36/46/551523646.db2.gz	ZZCZLQADHNYRMH-ASIDMNOUSA-N	2	1	350.430	1.106	10	30		FDEEMP
NC(=[NH2+])NN=Cc1ccc(CCc2ccc(C=NNC(N)=[NH2+])cc2)cc1	ZINC000584604774	551523647	/nfs/dbraw/zinc/52/36/47/551523647.db2.gz	ZZCZLQADHNYRMH-ASIDMNOUSA-N	2	1	350.430	1.106	10	30		FDEEMP
C[NH+]=C(NC[C@@H]1CCC[N@H+]1C)N[C@H]1CCN(c2ncccc2Cl)C1	ZINC000261824448	672679014	/nfs/dbraw/zinc/67/90/14/672679014.db2.gz	UVMUYXVIORIVHC-KBPBESRZSA-N	2	1	350.898	1.573	10	30		FDEEMP
CC[NH+]=C(NC[C@]1([NH+](C)C)CCSC1)N[C@H]1CCCn2nc(C)nc21	ZINC000262794943	672850854	/nfs/dbraw/zinc/85/08/54/672850854.db2.gz	PCVSZYJIFXEDQL-WMLDXEAASA-N	2	1	365.551	1.414	10	30		FDEEMP
C[C@@H](O)C[NH+]1CCC(C[N@@H+](C)C[C@H](O)COc2ccc(C#N)cc2)CC1	ZINC000106125576	525621844	/nfs/dbraw/zinc/62/18/44/525621844.db2.gz	DDROXTVWIZDLJO-APWZRJJASA-N	2	1	361.486	1.323	10	30		FDEEMP
C[C@H](C(=O)Nc1cccc(C#N)c1)[N@H+](C)CC1CC[NH+](C[C@H](C)O)CC1	ZINC000246916287	537051253	/nfs/dbraw/zinc/05/12/53/537051253.db2.gz	AIOYWUCEDRKAGF-JKSUJKDBSA-N	2	1	358.486	1.910	10	30		FDEEMP
CC[NH+]=C(NC[C@]1([NH+](C)C)CCSC1)N1CC[C@@H](c2cnn(C)c2)C1	ZINC000262778772	672847926	/nfs/dbraw/zinc/84/79/26/672847926.db2.gz	KRQHOEISDSGBQR-CRAIPNDOSA-N	2	1	364.563	1.612	10	30		FDEEMP