smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc(/C(C)=N\[O-])ccc1OCCC[NH+]1CCC(c2noc3cc(F)ccc32)CC1	ZINC000013740866	563003239	/nfs/dbraw/zinc/00/32/39/563003239.db2.gz	FPUDFDKQGXUBJA-QQXSKIMKSA-N	0	3	441.503	4.822	1	30		IJEFHN
Cc1ccc(/C(=N/O)N2CC[C@@H](N(C)C)C2)c(Oc2ccc3oc4ccccc4c3c2)n1	ZINC000072184922	563167867	/nfs/dbraw/zinc/16/78/67/563167867.db2.gz	OWYSKOJAMBVKEY-OCNHCADASA-N	0	3	430.508	4.853	1	30		IJEFHN
CCCCCCCOc1c(OC)ccc2c1[C@@]13CCN(C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3	ZINC000073273672	563171478	/nfs/dbraw/zinc/17/14/78/563171478.db2.gz	RYXKWHYRRBTYQN-BVFVYWQFSA-N	0	3	427.585	4.662	1	30		IJEFHN
COc1ccccc1[C@H]1Cc2[n-]c3ccc(Cl)cc3c(=O)c2C(=[NH+]CCCN(C)C)C1	ZINC000027085085	563039217	/nfs/dbraw/zinc/03/92/17/563039217.db2.gz	PBIKZZFNSDZGSB-QQHVZJSHSA-N	0	3	437.971	4.661	1	30		IJEFHN
C=CCNC[C@H](O)COc1ccc2c(c1)oc(-c1ccccc1)c(-c1ccccc1)c2=O	ZINC000027879888	563047771	/nfs/dbraw/zinc/04/77/71/563047771.db2.gz	SYFMSNDRPFNALO-NRFANRHFSA-N	0	3	427.500	4.642	1	30		IJEFHN
CN1CCC(CNC(=O)Nc2cccc(C#N)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1	ZINC000028112631	563050944	/nfs/dbraw/zinc/05/09/44/563050944.db2.gz	YQTALQCXVJVNGF-UHFFFAOYSA-N	0	3	449.558	4.882	1	30		IJEFHN
Cc1ccccc1C1(C#N)CCN(CCCNC(=O)[C@@H](c2ccc(F)cc2)C(C)C)CC1	ZINC000029392871	563079060	/nfs/dbraw/zinc/07/90/60/563079060.db2.gz	UNUWGGCGYVIFOC-RUZDIDTESA-N	0	3	435.587	4.937	1	30		IJEFHN
N#Cc1ccccc1OCCCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1	ZINC000095564625	563183160	/nfs/dbraw/zinc/18/31/60/563183160.db2.gz	BRMSPSQDTUIWSS-UHFFFAOYSA-N	0	3	426.560	4.975	3	30		IJEFHN
C[C@H](Nc1cc(Nc2nccc(-c3ccc(C(=O)NO)cc3)n2)ccn1)c1ccccc1	ZINC000029126483	563074658	/nfs/dbraw/zinc/07/46/58/563074658.db2.gz	DOZYZCNUPNPALS-INIZCTEOSA-N	0	3	426.480	4.574	1	30		IJEFHN
CCCCCCCCCCCCC(=O)N1CCCC[C@@H]1CNC(=O)[C@@H](N)CCSC	ZINC000043327998	563120071	/nfs/dbraw/zinc/12/00/71/563120071.db2.gz	ICFLJHGXRDQSAM-YADHBBJMSA-N	0	3	441.726	4.875	1	30		IJEFHN
Cc1cccc(NC(=O)Nc2ccc(-c3csc4c3c(N)ncc4C#CCN)cc2)c1	ZINC000063298198	563152299	/nfs/dbraw/zinc/15/22/99/563152299.db2.gz	SFPWNTQWFFNJIH-UHFFFAOYSA-N	0	3	427.533	4.808	1	30		IJEFHN
C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)NC(C)(C)C)cc2)c2cccc(OC)c2)C[C@H]1C	ZINC000026746835	563036411	/nfs/dbraw/zinc/03/64/11/563036411.db2.gz	XQTZSVYIDWTVDS-SWYRRKHMSA-N	0	3	449.639	4.894	1	30		IJEFHN
CCCCCCCCNC(=O)O[C@H]1C=C[C@@]23CCN(C)Cc4ccc(OC)c(c42)O[C@H]3C1	ZINC000043411908	563120290	/nfs/dbraw/zinc/12/02/90/563120290.db2.gz	PEYTZFQXZOBUFQ-YBXDKENTSA-N	0	3	442.600	4.945	1	30		IJEFHN
N#Cc1c(NCc2ccccc2)c(Cl)c2nc(N)nc(N)c2c1NCc1ccccc1	ZINC000058538163	563144101	/nfs/dbraw/zinc/14/41/01/563144101.db2.gz	ZBFUZIQSVJPPRR-UHFFFAOYSA-N	0	3	429.915	4.543	1	30		IJEFHN
O/N=C(/c1cccnc1Oc1cccc(C(F)(F)F)c1)N1CCN(C2CCCC2)CC1	ZINC000072180807	563166968	/nfs/dbraw/zinc/16/69/68/563166968.db2.gz	NZYCSFNASXBDKQ-OOAXWGSJSA-N	0	3	434.462	4.589	1	30		IJEFHN
N#Cc1cccc(-c2ccc(C[NH+]3CCC4(CC3)C(=O)[N-]C(=O)N4c3ccccc3)cc2)c1	ZINC000028704561	563061845	/nfs/dbraw/zinc/06/18/45/563061845.db2.gz	CPHIGNAWKKTAEQ-UHFFFAOYSA-N	0	3	436.515	4.521	1	30		IJEFHN
N#Cc1cccc(-c2ccc(CN3CCC4(CC3)C(=O)NC(=O)N4c3ccccc3)cc2)c1	ZINC000028704561	563061846	/nfs/dbraw/zinc/06/18/46/563061846.db2.gz	CPHIGNAWKKTAEQ-UHFFFAOYSA-N	0	3	436.515	4.521	1	30		IJEFHN
CCN(CC)CC(=O)Nc1nc2ccc3sc(NC(=O)CN(CC)CC)nc3c2s1	ZINC000027181530	563040271	/nfs/dbraw/zinc/04/02/71/563040271.db2.gz	SDONQXSVFCKWBC-UHFFFAOYSA-N	0	3	448.618	4.766	1	30		IJEFHN
Cc1cc(N[C@H](CCCC[NH2+]Cc2ccc(C(F)(F)F)cc2)C(=O)N[O-])cc(C)c1F	ZINC000064527029	563154480	/nfs/dbraw/zinc/15/44/80/563154480.db2.gz	BTIWHGODFARUMB-LJQANCHMSA-N	0	3	441.469	4.707	1	30		IJEFHN
CN(C)CC#CCCC1(C2(O)c3ccccc3Oc3ccccc32)SCCCS1	ZINC000013821753	563010150	/nfs/dbraw/zinc/01/01/50/563010150.db2.gz	UKXUQKCMNZXJKM-UHFFFAOYSA-N	0	3	425.619	4.940	1	30		IJEFHN
C=CCN1C[C@@H]2[C@@H](c3ccccc3)CC[C@H]1CN2Cc1ccc(C(=O)N(CC)CC)cc1	ZINC000029123503	563074043	/nfs/dbraw/zinc/07/40/43/563074043.db2.gz	NHSCFHJJYJIBGA-OYUWMTPXSA-N	0	3	431.624	4.787	1	30		IJEFHN
CN1CCN(c2ccnc3ccc(NC(=O)Nc4cccc5c(C#N)cccc45)cc32)CC1	ZINC000045193233	563123990	/nfs/dbraw/zinc/12/39/90/563123990.db2.gz	RCZRIIHBSRVXRR-UHFFFAOYSA-N	0	3	436.519	4.655	1	30		IJEFHN
Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1-c1cccc(CN2CCN(C)CC2)c1	ZINC000045316296	563129906	/nfs/dbraw/zinc/12/99/06/563129906.db2.gz	AJWYNSXOWAWFRT-UHFFFAOYSA-N	0	3	436.563	4.901	1	30		IJEFHN
CC(C)CC#Cc1ccc([C@H]2[C@H](CO)N3CCCCN(C(=O)Nc4ccccc4)C[C@H]23)cc1	ZINC000095874445	563194764	/nfs/dbraw/zinc/19/47/64/563194764.db2.gz	JJXWNDWNGUIKBW-KWXIBIRDSA-N	0	3	445.607	4.541	1	30		IJEFHN
C=CCN1C[C@@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)C[C@@H]1C	ZINC000022937378	563026447	/nfs/dbraw/zinc/02/64/47/563026447.db2.gz	LBLDMHBSVIVJPM-LZCXECNNSA-N	0	3	435.612	4.544	1	30		IJEFHN
CCCOc1ccc(-c2scc(-c3ccccc3Cl)c2CC(=O)[N-]C(N)=[NH2+])cc1	ZINC000028826083	563066379	/nfs/dbraw/zinc/06/63/79/563066379.db2.gz	QXEMILKTZMOLHE-UHFFFAOYSA-N	0	3	427.957	4.867	1	30		IJEFHN
Cc1ccccc1C1(C#N)CCN(CCCNC(=O)[C@H](c2cccc(F)c2)C(C)C)CC1	ZINC000029389944	563078819	/nfs/dbraw/zinc/07/88/19/563078819.db2.gz	IDZICZAULARHJJ-VWLOTQADSA-N	0	3	435.587	4.937	1	30		IJEFHN
CC(C)c1ccccc1N1CCN(CCCCCC(=O)NCc2ccc(C#N)cc2)CC1	ZINC000040952640	563114196	/nfs/dbraw/zinc/11/41/96/563114196.db2.gz	IJMJZSNLRMYGOM-UHFFFAOYSA-N	0	3	432.612	4.680	1	30	in-vitro	IJEFHN
Cc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1-c1ccc(C(C)(C)C#N)cc1	ZINC000084604875	563174216	/nfs/dbraw/zinc/17/42/16/563174216.db2.gz	MKXQYFMHEXHGPN-UHFFFAOYSA-N	0	3	440.595	4.744	1	30		IJEFHN
CCCCCCCC[N+](C)(C)Cc1cc([O-])c2c(c1)C(=O)c1cc(OC)cc(O)c1C2=O	ZINC000095560379	563182162	/nfs/dbraw/zinc/18/21/62/563182162.db2.gz	ZTCCOJFSLSTQBW-UHFFFAOYSA-O	0	3	440.560	4.819	1	30		IJEFHN
CCN(CC)CCSc1nc2[nH]cc(C#N)c2c(-c2cc(OC)c(OC)cc2Cl)n1	ZINC000095580162	563187164	/nfs/dbraw/zinc/18/71/64/563187164.db2.gz	AOZIKGBBIZWGLH-UHFFFAOYSA-N	0	3	445.976	4.601	1	30		IJEFHN
Cc1ccc(CN2CCC(NC(=O)NCc3ccc(-c4cccc(C#N)c4)cc3)CC2)cc1	ZINC000028874124	563067666	/nfs/dbraw/zinc/06/76/66/563067666.db2.gz	HZRGVZMMYQNHJY-UHFFFAOYSA-N	0	3	438.575	4.998	1	30		IJEFHN
CC(=O)c1ccc(Nc2c(C#N)cncc2-c2ccc(NC(=O)/C=C/CN(C)C)cc2)cc1	ZINC000096928301	563198249	/nfs/dbraw/zinc/19/82/49/563198249.db2.gz	IBFXEGXEBATVDU-SNAWJCMRSA-N	0	3	439.519	4.623	1	30		IJEFHN
N#CC(CCCN1CCC(O)(c2ccc(N)cc2)CC1)(c1ccccc1)c1ccccc1	ZINC000027524833	563043202	/nfs/dbraw/zinc/04/32/02/563043202.db2.gz	ZNPBZDBNQUDMCN-UHFFFAOYSA-N	0	3	425.576	4.842	1	30		IJEFHN
Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1-c1ccc(CN2CCN(C)CC2)cc1	ZINC000045252972	563126749	/nfs/dbraw/zinc/12/67/49/563126749.db2.gz	AZEVIHVCFXQWCI-UHFFFAOYSA-N	0	3	436.563	4.901	1	30		IJEFHN
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)c1cccc([N+](=O)[O-])c1)c1ccnc2ccccc21	ZINC000045324413	563130884	/nfs/dbraw/zinc/13/08/84/563130884.db2.gz	KVXGKUNKACPFJE-AMIJONBRSA-N	0	3	443.503	4.938	1	30		IJEFHN
CO[C@H](C[C@H](CC[N@@H+]1CCC[C@H](Cc2ccc(F)cc2)C1)C(=O)N[O-])c1ccc(F)cc1	ZINC000064511935	563153979	/nfs/dbraw/zinc/15/39/79/563153979.db2.gz	ONYBLJQFZWDCRC-NHCICSSKSA-N	0	3	446.538	4.509	1	30		IJEFHN
CO[C@H](C[C@H](CC[N@H+]1CCC[C@H](Cc2ccc(F)cc2)C1)C(=O)N[O-])c1ccc(F)cc1	ZINC000064511935	563153980	/nfs/dbraw/zinc/15/39/80/563153980.db2.gz	ONYBLJQFZWDCRC-NHCICSSKSA-N	0	3	446.538	4.509	1	30		IJEFHN
COc1ccc([C@H]2Cc3[n-]c4ccc(Cl)cc4c(=O)c3C(=[NH+]CCCN(C)C)C2)cc1	ZINC000027085613	563039143	/nfs/dbraw/zinc/03/91/43/563039143.db2.gz	FFECHBLBZDOIHC-QNAXDZHFSA-N	0	3	437.971	4.661	1	30		IJEFHN
N#CC1(c2ccccc2)CCN(CCCNC(=O)C(c2ccccc2)c2ccccc2)CC1	ZINC000029389275	563078852	/nfs/dbraw/zinc/07/88/52/563078852.db2.gz	ZQCNGXUHVDDWMJ-UHFFFAOYSA-N	0	3	437.587	4.882	1	30		IJEFHN
CSc1ccc(Oc2nc(C)ccc2/C(=N/O)N2CCN(C3CCCC3)CC2)cc1C	ZINC000072180181	563166747	/nfs/dbraw/zinc/16/67/47/563166747.db2.gz	LWCJMPSJWZNGDU-RWEWTDSWSA-N	0	3	440.613	4.909	1	30		IJEFHN
CSc1nc2[nH]cc(C#N)c2c(-c2cc(OCCN3CCCC3)c(Cl)cc2Cl)n1	ZINC000095573230	563185007	/nfs/dbraw/zinc/18/50/07/563185007.db2.gz	JWYPCMQCDIAERN-UHFFFAOYSA-N	0	3	448.379	5.000	1	30		IJEFHN
C#CCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O	ZINC000040913945	563111174	/nfs/dbraw/zinc/11/11/74/563111174.db2.gz	BCFWMJUOTGHXSO-UHFFFAOYSA-N	0	3	435.571	4.550	1	30		IJEFHN
CO[C@H](C[C@H](CCCC[NH2+]Cc1ccc(F)c(C)c1)C(=O)N[O-])c1ccc(F)c(C)c1	ZINC000071330089	563162496	/nfs/dbraw/zinc/16/24/96/563162496.db2.gz	OMWQZUDLTDAAHM-NZQKXSOJSA-N	0	3	434.527	4.741	1	30		IJEFHN
C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)N3CCCC3)cc2)c2cccc(OC)c2)C[C@H]1C	ZINC000022938817	563026691	/nfs/dbraw/zinc/02/66/91/563026691.db2.gz	YXQSLSJCYHPICP-VHSZZVNMSA-N	0	3	447.623	4.601	1	30		IJEFHN
COc1ccc([C@@H]2Cc3[n-]c4ccc(Cl)cc4c(=O)c3C(=[NH+]CCCN(C)C)C2)cc1	ZINC000027085620	563039156	/nfs/dbraw/zinc/03/91/56/563039156.db2.gz	FFECHBLBZDOIHC-UPWLQVFWSA-N	0	3	437.971	4.661	1	30		IJEFHN
CCOc1ccc(Nc2c(C)c(N[C@@H]3CNCc4ccccc43)c(C#N)c3ccnn32)cc1	ZINC000045245737	563126563	/nfs/dbraw/zinc/12/65/63/563126563.db2.gz	QZHBUQBDRZKXEB-HSZRJFAPSA-N	0	3	438.535	4.913	1	30		IJEFHN
Cc1ccc(/C(=N/O)N2CC[C@H](N(C)C)C2)c(Oc2ccc3oc4ccccc4c3c2)n1	ZINC000072184921	563167892	/nfs/dbraw/zinc/16/78/92/563167892.db2.gz	OWYSKOJAMBVKEY-VVUDJCSBSA-N	0	3	430.508	4.853	1	30		IJEFHN
C=CCN1C[C@@H]2[C@H](c3ccccc3)CC[C@H]1CN2Cc1ccc(C(=O)N(CC)CC)cc1	ZINC000029123571	563074035	/nfs/dbraw/zinc/07/40/35/563074035.db2.gz	NHSCFHJJYJIBGA-GMQQYTKMSA-N	0	3	431.624	4.787	1	30		IJEFHN
C=CCO[C@@H](CNCc1ccc(Cl)c(Cl)c1)CNc1cc(=O)c2ccccc2[nH]1	ZINC000040898618	563110730	/nfs/dbraw/zinc/11/07/30/563110730.db2.gz	HCNUBLOPMOSFBZ-INIZCTEOSA-N	0	3	432.351	4.608	1	30		IJEFHN
N#CC(c1ccccc1[N+](=O)[O-])c1c(Cl)cnn(Cc2cccc3ccccc32)c1=O	ZINC000073257600	563171379	/nfs/dbraw/zinc/17/13/79/563171379.db2.gz	VKCRTFYYUWMANJ-IBGZPJMESA-N	0	3	430.851	4.662	1	30		IJEFHN
C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)C[C@@H]1C	ZINC000019362743	563022724	/nfs/dbraw/zinc/02/27/24/563022724.db2.gz	LBLDMHBSVIVJPM-WOVHNISZSA-N	0	3	435.612	4.544	1	30	in-vitro	IJEFHN
C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)C[C@H]1C	ZINC000022027803	563025518	/nfs/dbraw/zinc/02/55/18/563025518.db2.gz	LBLDMHBSVIVJPM-SWYRRKHMSA-N	0	3	435.612	4.544	1	30	in-vitro	IJEFHN
Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1-c1cc2cc(CNCCO)ccc2o1	ZINC000045285399	563128174	/nfs/dbraw/zinc/12/81/74/563128174.db2.gz	HOTMBRBDTHIOMH-UHFFFAOYSA-N	0	3	437.503	4.982	1	30		IJEFHN
N#CC(c1ccccc1[N+](=O)[O-])c1c(Cl)cnn(Cc2cccc3ccccc32)c1=O	ZINC000073257601	563171423	/nfs/dbraw/zinc/17/14/23/563171423.db2.gz	VKCRTFYYUWMANJ-LJQANCHMSA-N	0	3	430.851	4.662	1	30		IJEFHN
C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N3CCCC3)cc2)c2cccc(OC)c2)C[C@H]1C	ZINC000022938781	563026584	/nfs/dbraw/zinc/02/65/84/563026584.db2.gz	YXQSLSJCYHPICP-UMTXDNHDSA-N	0	3	447.623	4.601	1	30		IJEFHN
C=CCNC[C@@H](O)COc1ccc2c(c1)oc(-c1ccccc1)c(-c1ccccc1)c2=O	ZINC000027879895	563047756	/nfs/dbraw/zinc/04/77/56/563047756.db2.gz	SYFMSNDRPFNALO-OAQYLSRUSA-N	0	3	427.500	4.642	1	30		IJEFHN
COc1cc2c(cc1OC1CCN(C)CC1)ncc(C#N)c2N[C@@H]1C[C@H]1c1ccccc1	ZINC000028952926	563069936	/nfs/dbraw/zinc/06/99/36/563069936.db2.gz	QBOYVPOZZYKQRT-NZQKXSOJSA-N	0	3	428.536	4.556	1	30		IJEFHN
COCC[NH+]1CCC(c2cc(-c3ccc4c(c3)CC/C4=N\[O-])c(-c3ccncc3)o2)CC1	ZINC000040404972	563101239	/nfs/dbraw/zinc/10/12/39/563101239.db2.gz	OMRXHUAFSSDKSO-ZZIIXHQDSA-N	0	3	431.536	4.959	1	30		IJEFHN
Cc1ccc(O)cc1CC[C@H]1[C@@H]2C[C@H]3[C@H]([C@H](C)[C@@]45O[C@@H]4C[C@H](C)CN35)[C@@]2(C)CC[C@@H]1O	ZINC000095558796	563181908	/nfs/dbraw/zinc/18/19/08/563181908.db2.gz	ZSZIYSIYMPMVLO-YABRITBBSA-N	0	3	425.613	4.502	1	30		IJEFHN
C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)NC(C)(C)C)cc2)c2cccc(OC)c2)C[C@H]1C	ZINC000022938764	563026573	/nfs/dbraw/zinc/02/65/73/563026573.db2.gz	XQTZSVYIDWTVDS-YZIHRLCOSA-N	0	3	449.639	4.894	1	30		IJEFHN
C=CCN1C[C@@H]2C(c3ccccc3)=CC[C@H]1CN2Cc1ccc(C(=O)N(CC)CC)cc1	ZINC000029123637	563074015	/nfs/dbraw/zinc/07/40/15/563074015.db2.gz	ZFAQQXRBRPIUKC-AHKZPQOWSA-N	0	3	429.608	4.697	1	30		IJEFHN
CCCCCCCCCCCCC(=O)N1CCCC[C@H]1CNC(=O)[C@@H](N)CCSC	ZINC000043327999	563120120	/nfs/dbraw/zinc/12/01/20/563120120.db2.gz	ICFLJHGXRDQSAM-VXKWHMMOSA-N	0	3	441.726	4.875	1	30		IJEFHN
CC[NH+](CC)CCOc1nc2[n-]cc(C#N)c2c(-c2cc(OC)c(Cl)cc2Cl)n1	ZINC000095576815	563186098	/nfs/dbraw/zinc/18/60/98/563186098.db2.gz	CPCBFJRWJFEXLH-UHFFFAOYSA-N	0	3	434.327	4.533	1	30		IJEFHN
CCCCCCCCCCCCCCCCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CN	ZINC000049757151	563139227	/nfs/dbraw/zinc/13/92/27/563139227.db2.gz	LIGCAZAMAUXTOZ-GOTSBHOMSA-N	0	3	441.701	4.828	1	30		IJEFHN
CCCOc1ccc(-c2csc(-c3ccccc3Cl)c2CC(=O)[N-]C(N)=[NH2+])cc1	ZINC000028826084	563066432	/nfs/dbraw/zinc/06/64/32/563066432.db2.gz	VZSMTBLDWPKVRW-UHFFFAOYSA-N	0	3	427.957	4.867	1	30	in-vivo	IJEFHN
CCCCN(C)CC#Cc1ccc(-c2ccc3[nH]c(C)c(Br)c(=O)c3c2)cn1	ZINC000045230354	563126136	/nfs/dbraw/zinc/12/61/36/563126136.db2.gz	UZXDQJAIVWFJJG-UHFFFAOYSA-N	0	3	438.369	4.744	1	30		IJEFHN
Cc1cc(N[C@H](CCCC[NH2+]Cc2ccc(C(C)(C)C)cc2)C(=O)N[O-])cc(C)c1F	ZINC000064539287	563154967	/nfs/dbraw/zinc/15/49/67/563154967.db2.gz	TVTWIMJVTCVBQS-JOCHJYFZSA-N	0	3	429.580	4.986	1	30		IJEFHN
C=CCN1C[C@H]2C(c3ccccc3)=CC[C@@H]1CN2Cc1ccc(C(=O)N(CC)CC)cc1	ZINC000029123631	563073994	/nfs/dbraw/zinc/07/39/94/563073994.db2.gz	ZFAQQXRBRPIUKC-VPUSJEBWSA-N	0	3	429.608	4.697	1	30		IJEFHN
CC(C)S(=O)(=O)O[C@@H](C[C@@H]1CCC[C@H](CC(=O)c2ccccc2)N1C)c1ccccc1	ZINC000045367363	563133148	/nfs/dbraw/zinc/13/31/48/563133148.db2.gz	UQYNEETUBPDCRA-CUYJMHBOSA-N	0	3	443.609	4.999	1	30		IJEFHN
COCCNCc1ccc(/C=C/c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)nc1	ZINC000049068042	563137434	/nfs/dbraw/zinc/13/74/34/563137434.db2.gz	DAQIKFLEHCFYPH-GQCTYLIASA-N	0	3	438.535	4.788	1	30		IJEFHN
CCOC(=O)/C(=C/c1cn(CCN2CCCCC2)c2ccccc12)C(=O)c1ccccc1	ZINC000072122674	563163915	/nfs/dbraw/zinc/16/39/15/563163915.db2.gz	DSKDBMUPKFMBDZ-LYBHJNIJSA-N	0	3	430.548	4.957	1	30		IJEFHN
Cc1ccccc1C1(C#N)CCN(CCCNC(=O)[C@@H](c2cccc(F)c2)C(C)C)CC1	ZINC000029389941	563078898	/nfs/dbraw/zinc/07/88/98/563078898.db2.gz	IDZICZAULARHJJ-RUZDIDTESA-N	0	3	435.587	4.937	1	30		IJEFHN
Cc1ccccc1C1(C#N)CCN(CCCNC(=O)[C@H](c2ccc(F)cc2)C(C)C)CC1	ZINC000029392874	563079089	/nfs/dbraw/zinc/07/90/89/563079089.db2.gz	UNUWGGCGYVIFOC-VWLOTQADSA-N	0	3	435.587	4.937	1	30		IJEFHN
O/N=C(/c1ccc(Oc2cc(Cl)ccc2Cl)nc1)N1CCN(C2CCCC2)CC1	ZINC000072185363	563168091	/nfs/dbraw/zinc/16/80/91/563168091.db2.gz	JLDBWAVSDLFFBK-DAFNUICNSA-N	0	3	435.355	4.877	1	30		IJEFHN
N#Cc1cccc(OCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1	ZINC000095565634	563183307	/nfs/dbraw/zinc/18/33/07/563183307.db2.gz	NIIIAHQOCFDWKK-UHFFFAOYSA-N	0	3	426.560	4.975	3	30		IJEFHN
CCN(CC)CCC#CC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1	ZINC000013682411	563000921	/nfs/dbraw/zinc/00/09/21/563000921.db2.gz	PKKRQPPSMXAKFM-UHFFFAOYSA-N	0	3	439.922	4.840	1	30		IJEFHN
C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)C[C@@H]1C	ZINC000022034052	563025445	/nfs/dbraw/zinc/02/54/45/563025445.db2.gz	LBLDMHBSVIVJPM-ISJBWFOZSA-N	0	3	435.612	4.544	1	30	in-vitro	IJEFHN
C=CCN1C[C@@H](C)N([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)C[C@@H]1C	ZINC000022026807	563025476	/nfs/dbraw/zinc/02/54/76/563025476.db2.gz	LBLDMHBSVIVJPM-UZINWLIJSA-N	0	3	435.612	4.544	1	30		IJEFHN
CO[C@H](C[C@H](CC[N@@H+]1CCC[C@@H](Cc2ccc(F)cc2)C1)C(=O)N[O-])c1ccc(F)cc1	ZINC000064511936	563154039	/nfs/dbraw/zinc/15/40/39/563154039.db2.gz	ONYBLJQFZWDCRC-ZCVJKFOLSA-N	0	3	446.538	4.509	1	30		IJEFHN
CO[C@H](C[C@H](CC[N@H+]1CCC[C@@H](Cc2ccc(F)cc2)C1)C(=O)N[O-])c1ccc(F)cc1	ZINC000064511936	563154041	/nfs/dbraw/zinc/15/40/41/563154041.db2.gz	ONYBLJQFZWDCRC-ZCVJKFOLSA-N	0	3	446.538	4.509	1	30		IJEFHN
N#Cc1cccc(OC[C@@H](O)CCN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)c1	ZINC000095557817	563181687	/nfs/dbraw/zinc/18/16/87/563181687.db2.gz	IKNJHFAJDYZLNM-KRWDZBQOSA-N	0	3	435.351	4.538	1	30		IJEFHN
C=CCO[C@H](CNCc1ccc(Cl)c(Cl)c1)CNc1cc(=O)c2ccccc2[nH]1	ZINC000040898620	563110759	/nfs/dbraw/zinc/11/07/59/563110759.db2.gz	HCNUBLOPMOSFBZ-MRXNPFEDSA-N	0	3	432.351	4.608	1	30		IJEFHN
N#Cc1ccc(CN2CCCN(c3ccc(NC(=O)c4ccc(F)cc4)cc3)CC2)cc1	ZINC000045190794	563123572	/nfs/dbraw/zinc/12/35/72/563123572.db2.gz	HZPXQNYACJCGEJ-UHFFFAOYSA-N	0	3	428.511	4.662	1	30		IJEFHN
CCOc1ccc(Nc2c(C)c(N[C@H]3CNCc4ccccc43)c(C#N)c3ccnn32)cc1	ZINC000045245738	563126573	/nfs/dbraw/zinc/12/65/73/563126573.db2.gz	QZHBUQBDRZKXEB-QHCPKHFHSA-N	0	3	438.535	4.913	1	30		IJEFHN
Cc1ccc(/C(=N/O)N2CCCN(C)CC2)c(Oc2ccc3oc4ccccc4c3c2)n1	ZINC000072186545	563168289	/nfs/dbraw/zinc/16/82/89/563168289.db2.gz	LRQSLNINPVOJCZ-PNHLSOANSA-N	0	3	430.508	4.855	1	30		IJEFHN