smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(c1ccc(-c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)cc1)[C@@H]1CC[N@@H+](C)C1	ZINC000013676340	562983345	/nfs/dbraw/zinc/98/33/45/562983345.db2.gz	BDSZVNUUBYFZNJ-RUZDIDTESA-N	1	1	473.621	3.566	1	30		JHEFMO
C#CC[N@H+](CCOc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12)CCN1CCNC1=O	ZINC000013758609	562989020	/nfs/dbraw/zinc/98/90/20/562989020.db2.gz	YCMFJAQXRKBWMW-UHFFFAOYSA-N	1	1	454.933	3.762	1	30		JHEFMO
C#CC[N@@H+](CCOc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12)CCN1CCNC1=O	ZINC000013758609	562989021	/nfs/dbraw/zinc/98/90/21/562989021.db2.gz	YCMFJAQXRKBWMW-UHFFFAOYSA-N	1	1	454.933	3.762	1	30		JHEFMO
O=C(/C=C/c1ccoc1)S[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5	ZINC000045484672	563195373	/nfs/dbraw/zinc/19/53/73/563195373.db2.gz	ZNNSKGVRCJYQNY-WMSXIQBCSA-N	1	1	479.598	3.891	1	30		JHEFMO
N#Cc1cccc([C@@]23C[C@@H]2C[C@H](N(CC[N@@H+]2CC[C@@H](O)C2)C(=O)Nc2cccc([N+](=O)[O-])c2)CC3)c1	ZINC000028649939	563073792	/nfs/dbraw/zinc/07/37/92/563073792.db2.gz	FZRXHDHNEYTLBN-OCBXDECUSA-N	1	1	489.576	3.877	1	30		JHEFMO
C[N@H+]1CCC[C@@H](Oc2ccc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cc2)C1	ZINC000013676352	562983358	/nfs/dbraw/zinc/98/33/58/562983358.db2.gz	NWEIXEOPBCOVDD-RUZDIDTESA-N	1	1	474.605	3.899	1	30		JHEFMO
CC[C@@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2cccc(/[NH+]=C/N(C)c4ccccc4)c2cc1C3	ZINC000027735110	563050881	/nfs/dbraw/zinc/05/08/81/563050881.db2.gz	JUIJGNIWJYZZMF-ZZYREXKBSA-N	1	1	480.524	3.876	1	30		JHEFMO
C=CCNc1nc(N2CCN(NCC3c4ccccc4CCc4ccccc43)CC2)nc(NCC=C)[nH+]1	ZINC000019172433	563014748	/nfs/dbraw/zinc/01/47/48/563014748.db2.gz	WIJHTOOFJDMXNF-UHFFFAOYSA-N	1	1	496.663	3.625	1	30		JHEFMO
CN1CC[NH+](CCCOc2ccccc2Nc2nc(C#N)nc3c2ncn3C2CCCC2)CC1	ZINC000022932248	563018449	/nfs/dbraw/zinc/01/84/49/563018449.db2.gz	VWGLHPDSAYQVRM-UHFFFAOYSA-N	1	1	460.586	3.573	1	30	in-vitro	JHEFMO
N#Cc1ncc2nc1OCCCCOc1ccc(OCCCCC[N@@H+]3CCCOC3)cc1NC(=O)N2	ZINC000028826319	563082449	/nfs/dbraw/zinc/08/24/49/563082449.db2.gz	WUVGKLMPMUATOL-UHFFFAOYSA-N	1	1	496.568	3.773	1	30		JHEFMO
N#Cc1ncc2nc1OCCCCOc1ccc(OCCCCC[N@H+]3CCCOC3)cc1NC(=O)N2	ZINC000028826319	563082450	/nfs/dbraw/zinc/08/24/50/563082450.db2.gz	WUVGKLMPMUATOL-UHFFFAOYSA-N	1	1	496.568	3.773	1	30		JHEFMO
C#Cc1ccc([C@H]2C=C(C(=O)N3CC[NH+](Cc4ccccc4)CC3)O[C@@H](OCC)[C@@H]2CCCO)cc1	ZINC000013634619	562979855	/nfs/dbraw/zinc/97/98/55/562979855.db2.gz	WOEWRTWVEOTDBF-YCVRVPNXSA-N	1	1	488.628	3.761	3	30		JHEFMO
N#Cc1cccc([C@@]23C[C@@H]2C[C@H](N(CC[N@@H+]2CC[C@@H](O)C2)C(=O)NC2CCCCC2)CC3)c1	ZINC000028649841	563073664	/nfs/dbraw/zinc/07/36/64/563073664.db2.gz	CEJXTXWESVRIDW-YEEIMHOPSA-N	1	1	450.627	3.779	1	30		JHEFMO
COc1cccc2c1CC[C@H]1C[N@@H+](CCn3c(=O)[nH]c4c5cc(C#N)ccc5sc4c3=O)C[C@@H]21	ZINC000013807870	562995400	/nfs/dbraw/zinc/99/54/00/562995400.db2.gz	QVUBNAGFZOXDDD-OXJNMPFZSA-N	1	1	472.570	3.859	1	30		JHEFMO
N#Cc1cccc([C@@]23C[C@@H]2C[C@H](N(CC[N@@H+]2CC[C@@H](O)C2)C(=O)Nc2ccc4c(c2)OCO4)CC3)c1	ZINC000028649833	563073636	/nfs/dbraw/zinc/07/36/36/563073636.db2.gz	HNKGQFCSTNCCEX-BBFADADBSA-N	1	1	488.588	3.698	1	30		JHEFMO
C=CC[N@H+](CCCN1CCc2cc(OC)c(OC)cc2CC1=O)CCc1ccc(OC)c(OC)c1	ZINC000029313364	563099882	/nfs/dbraw/zinc/09/98/82/563099882.db2.gz	RVZJIUQJCGMUJU-UHFFFAOYSA-N	1	1	482.621	3.769	1	30		JHEFMO
CC(C)C[C@H]([NH2+][C@H](c1ccc(Br)cc1)c1ccc(S(C)(=O)=O)cc1)C(=O)NCC#N	ZINC000028524217	563067177	/nfs/dbraw/zinc/06/71/77/563067177.db2.gz	PCAZIRLRMFQJPY-LEWJYISDSA-N	1	1	492.439	3.586	1	30		JHEFMO
N#Cc1cccc(NC(=O)N(CC[N@@H+]2CC[C@@H](O)C2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)c1	ZINC000028649951	563073815	/nfs/dbraw/zinc/07/38/15/563073815.db2.gz	JJGWCKOXSNTSOU-HDEUIXPWSA-N	1	1	469.589	3.841	1	30		JHEFMO
COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(OC(=O)[C@@H]([NH3+])C(C)C)c(OC)c2)ccc1O	ZINC000040845191	563149083	/nfs/dbraw/zinc/14/90/83/563149083.db2.gz	VFKLDHRMILHGAN-RFFAATPASA-N	1	1	467.518	3.553	1	30		JHEFMO
COc1cccc2c1CC[C@H]1C[N@@H+](CCn3c(=O)[nH]c4c(sc5cccc(C#N)c54)c3=O)C[C@@H]21	ZINC000013807885	562995436	/nfs/dbraw/zinc/99/54/36/562995436.db2.gz	YXDRSHNCFCDNEE-QFBILLFUSA-N	1	1	472.570	3.859	1	30		JHEFMO
Cc1cc(COc2ccc(C(=O)N[C@@H]3C[N@H+](C(C)(C)C)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1	ZINC000028979372	563090363	/nfs/dbraw/zinc/09/03/63/563090363.db2.gz	VMOZPKFTEJFSFL-UKILVPOCSA-N	1	1	490.604	3.846	1	30		JHEFMO
CCc1ccc(CON=C2CC[NH+](C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1	ZINC000049067770	563200862	/nfs/dbraw/zinc/20/08/62/563200862.db2.gz	BNYWIXKDHGRQET-RUZDIDTESA-N	1	1	469.536	3.675	1	30		JHEFMO
COc1cc(Nc2c(C#N)cnc3cc4c(cc32)ncn4CC[NH+]2CCOCC2)cc(OC)c1OC	ZINC000013818549	562997030	/nfs/dbraw/zinc/99/70/30/562997030.db2.gz	UKOIZHVRMHBXCU-UHFFFAOYSA-N	1	1	488.548	3.558	1	30		JHEFMO
O=C(NO)[C@@H](Cc1cccc(Oc2ccccc2)c1)C(=O)N[C@H]1CC[N@@H+](Cc2ccccc2)C1	ZINC000035271723	563119702	/nfs/dbraw/zinc/11/97/02/563119702.db2.gz	CJALLFWSUFRIGC-DHLKQENFSA-N	1	1	459.546	3.534	1	30		JHEFMO
O[C@@](Cn1cncn1)(C[NH+]1CCC(=NOCc2ccccc2Cl)CC1)c1ccc(F)cc1F	ZINC000049052874	563200231	/nfs/dbraw/zinc/20/02/31/563200231.db2.gz	NBRPVODGCMUUFD-HSZRJFAPSA-N	1	1	475.927	3.766	1	30		JHEFMO
Cn1cnc2c1cc(-c1ccc(OCCC[NH+]3CCN(C)CC3)c(C(F)(F)F)c1)nc2C#N	ZINC000058538233	563206968	/nfs/dbraw/zinc/20/69/68/563206968.db2.gz	RAOWCBOEDQCALX-UHFFFAOYSA-N	1	1	458.488	3.542	1	30		JHEFMO
CCOC(=O)c1cn(Cc2ccccc2)c2c(C#N)c(-c3ccc(OC)cc3)c(C[NH+](C)C)n2c1=O	ZINC000013437620	562962546	/nfs/dbraw/zinc/96/25/46/562962546.db2.gz	WMCIMFKFTRBVAG-UHFFFAOYSA-N	1	1	484.556	3.935	1	30		JHEFMO
Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[NH2+]C(c2ccc(F)cc2)c2ccc(F)cc2)CC1	ZINC000013833192	563000220	/nfs/dbraw/zinc/00/02/20/563000220.db2.gz	PAFZUJLYGPQSHD-VWLOTQADSA-N	1	1	475.543	3.756	1	30		JHEFMO
CCNC(=O)Nc1ccc2c(c1)C(=O)/C(=C/c1cn(C)c3[nH+]ccc(N4C[C@H]5CC[C@@H](C4)O5)c13)O2	ZINC000049116136	563202864	/nfs/dbraw/zinc/20/28/64/563202864.db2.gz	AXZVGDDKFLBKAN-CIAUNSELSA-N	1	1	473.533	3.699	1	30		JHEFMO
C=CCN1C[C@H](C)[N@@H+]([C@H](c2ccc(C(=O)N(CC)CCO)cc2)c2cccc(OC)c2)C[C@H]1C	ZINC000022033848	563016745	/nfs/dbraw/zinc/01/67/45/563016745.db2.gz	JFQRQSMATKRWQP-UMTXDNHDSA-N	1	1	465.638	3.820	1	30		JHEFMO
C=CC[N@@H+]1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CCO)cc2)c2cccc(OC)c2)C[C@H]1C	ZINC000022033848	563016746	/nfs/dbraw/zinc/01/67/46/563016746.db2.gz	JFQRQSMATKRWQP-UMTXDNHDSA-N	1	1	465.638	3.820	1	30		JHEFMO
C=CC[N@H+]1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CCO)cc2)c2cccc(OC)c2)C[C@H]1C	ZINC000022033848	563016747	/nfs/dbraw/zinc/01/67/47/563016747.db2.gz	JFQRQSMATKRWQP-UMTXDNHDSA-N	1	1	465.638	3.820	1	30		JHEFMO
N#Cc1cccc(NC(=O)c2cccc(S(=O)(=O)N[C@@H]3CC[N@@H+](CC4CCCCC4)C3)c2)c1	ZINC000045322163	563188410	/nfs/dbraw/zinc/18/84/10/563188410.db2.gz	OKTYMTYATHKOHQ-HSZRJFAPSA-N	1	1	466.607	3.743	1	30		JHEFMO
CC[N@@H+]1CCC[C@H](C(=O)NO)[C@H]1C(=O)Nc1ccc(OCc2cc(C)nc3ccccc23)cc1	ZINC000013587731	562977245	/nfs/dbraw/zinc/97/72/45/562977245.db2.gz	ODDGTPKMNMBICU-UPVQGACJSA-N	1	1	462.550	3.667	1	30		JHEFMO
CC[N@H+]1CCC[C@H](C(=O)NO)[C@H]1C(=O)Nc1ccc(OCc2cc(C)nc3ccccc23)cc1	ZINC000013587731	562977247	/nfs/dbraw/zinc/97/72/47/562977247.db2.gz	ODDGTPKMNMBICU-UPVQGACJSA-N	1	1	462.550	3.667	1	30		JHEFMO
CN(c1ccc(-c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)cc1)[C@H]1CC[N@@H+](C)C1	ZINC000013676342	562983355	/nfs/dbraw/zinc/98/33/55/562983355.db2.gz	BDSZVNUUBYFZNJ-VWLOTQADSA-N	1	1	473.621	3.566	1	30		JHEFMO
COc1ccc2c(c1)/C(=N\OCCN1CCCCC1)c1c-2c(N2CC[NH2+]CC2)nc2ccccc12	ZINC000029056672	563093628	/nfs/dbraw/zinc/09/36/28/563093628.db2.gz	XBOLAXKZIMALDV-TVKQRKNISA-N	1	1	471.605	3.888	1	30		JHEFMO
NC(=S)N/N=C1\c2cc(Cl)ccc2N(CCNc2cc[nH+]c3cc(Cl)ccc23)C1=O	ZINC000043017981	563164701	/nfs/dbraw/zinc/16/47/01/563164701.db2.gz	DRICDRFTICKZMA-NLRVBDNBSA-N	1	1	459.362	3.538	1	30		JHEFMO
C=CC[N@H+](Cc1ccc(C(=O)OCC(C)C)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F	ZINC000043123154	563167718	/nfs/dbraw/zinc/16/77/18/563167718.db2.gz	JJPMIPPQBYSYJR-SANMLTNESA-N	1	1	484.547	3.945	1	30		JHEFMO
O=C1CC[C@@]2(NCC#Cc3ccc(Cl)cc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5	ZINC000045285250	563183782	/nfs/dbraw/zinc/18/37/82/563183782.db2.gz	AJQMWPWKTSOHEA-ZLPBPMGLSA-N	1	1	489.015	3.828	1	30		JHEFMO
O=C1CC[C@@]2([NH2+]CC#Cc3ccc(Cl)cc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5	ZINC000045285250	563183783	/nfs/dbraw/zinc/18/37/83/563183783.db2.gz	AJQMWPWKTSOHEA-ZLPBPMGLSA-N	1	1	489.015	3.828	1	30		JHEFMO
O[C@@](Cn1cncn1)(C[NH+]1CCC(=NOCc2ccc(Cl)cc2)CC1)c1ccc(F)cc1F	ZINC000049053036	563200210	/nfs/dbraw/zinc/20/02/10/563200210.db2.gz	FIMDKFOUSHCNPS-HSZRJFAPSA-N	1	1	475.927	3.766	1	30		JHEFMO
C[N@H+]1CCC[C@H](Oc2ccc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cc2)C1	ZINC000013676354	562983338	/nfs/dbraw/zinc/98/33/38/562983338.db2.gz	NWEIXEOPBCOVDD-VWLOTQADSA-N	1	1	474.605	3.899	1	30		JHEFMO
N#C[C@@]1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)CC[N@@H+](C2CCCCCC2)C1	ZINC000028817771	563079944	/nfs/dbraw/zinc/07/99/44/563079944.db2.gz	SVRCNGZUPGNNIG-KCWPFWIISA-N	1	1	472.674	3.629	1	30		JHEFMO
N#C[C@@]1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)CC[N@H+](C2CCCCCC2)C1	ZINC000028817771	563079945	/nfs/dbraw/zinc/07/99/45/563079945.db2.gz	SVRCNGZUPGNNIG-KCWPFWIISA-N	1	1	472.674	3.629	1	30		JHEFMO
CCCCCC#Cc1cn([C@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)N3CC[NH+](C[C@@H]4CCCO4)CC3)O2)nn1	ZINC000040934385	563157431	/nfs/dbraw/zinc/15/74/31/563157431.db2.gz	GENQAOYAEWPSKK-GXGKBSNHSA-N	1	1	499.700	3.668	1	30		JHEFMO
N#Cc1cccc(C(=O)Nc2cccc(-c3ccc(C(=O)NCCC[NH+]4CCOCC4)cc3)c2)c1	ZINC000045168252	563173506	/nfs/dbraw/zinc/17/35/06/563173506.db2.gz	GJSJBDFRFYJMSE-UHFFFAOYSA-N	1	1	468.557	3.930	1	30		JHEFMO
C=Cc1ccc(CON=C2CC[NH+](C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1	ZINC000049109817	563202153	/nfs/dbraw/zinc/20/21/53/563202153.db2.gz	WWIPKHAAVHVZQG-VWLOTQADSA-N	1	1	467.520	3.756	1	30		JHEFMO
CCOc1ccccc1COC(=O)N1CCN(Cc2c[nH+]c(C)n2Cc2ccc(C#N)cc2)CC1	ZINC000013444551	562964005	/nfs/dbraw/zinc/96/40/05/562964005.db2.gz	PPSUJYUXOZCAFU-UHFFFAOYSA-N	1	1	473.577	3.965	1	30		JHEFMO
C#Cc1ccc([C@@H]2C=C(C(=O)N3CC[NH+](Cc4ccccc4)CC3)O[C@H](OCCCCO)C2)cc1	ZINC000013634782	562979963	/nfs/dbraw/zinc/97/99/63/562979963.db2.gz	VIXWIDBYEYEFQD-IAPPQJPRSA-N	1	1	474.601	3.515	3	30		JHEFMO
C[N@H+]1CCC[C@H]1COc1ccc(-c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)cc1	ZINC000013676356	562983351	/nfs/dbraw/zinc/98/33/51/562983351.db2.gz	FSDBGHFCFNNHLR-DEOSSOPVSA-N	1	1	474.605	3.899	1	30		JHEFMO
CCCCCC#Cc1cn([C@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)N3CC[NH+](C[C@H]4CCCO4)CC3)O2)nn1	ZINC000040934387	563157458	/nfs/dbraw/zinc/15/74/58/563157458.db2.gz	GENQAOYAEWPSKK-WKVBZGHZSA-N	1	1	499.700	3.668	1	30		JHEFMO
C=Cc1ccc(CON=C2CC[NH+](C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1	ZINC000049109815	563202147	/nfs/dbraw/zinc/20/21/47/563202147.db2.gz	WWIPKHAAVHVZQG-RUZDIDTESA-N	1	1	467.520	3.756	1	30		JHEFMO
CCN1CC[NH+](CCCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)CC1	ZINC000058538351	563207052	/nfs/dbraw/zinc/20/70/52/563207052.db2.gz	WRILSUPEKWTWKI-UHFFFAOYSA-N	1	1	472.515	3.932	1	30		JHEFMO
Cc1cc(COc2ccc(NC(=O)[C@H]3C[N@@H+](CC4CC4)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1	ZINC000013587729	562977296	/nfs/dbraw/zinc/97/72/96/562977296.db2.gz	HMHMTFRLVFSEQY-DQEYMECFSA-N	1	1	488.588	3.914	1	30		JHEFMO
C#Cc1ccc([C@@H]2C=C(C(=O)N3CC[NH+](Cc4ccccc4)CC3)O[C@H](OCC)[C@H]2CCCO)cc1	ZINC000013634766	562979936	/nfs/dbraw/zinc/97/99/36/562979936.db2.gz	WOEWRTWVEOTDBF-VWYPKUQYSA-N	1	1	488.628	3.761	3	30		JHEFMO
CCC(=O)N(c1ccccc1)C1(COC)CC[NH+](CCN2C=CC(=O)C(CC)(CC)C2=O)CC1	ZINC000027898974	563053176	/nfs/dbraw/zinc/05/31/76/563053176.db2.gz	IDPNWAZDJLPYTQ-UHFFFAOYSA-N	1	1	469.626	3.642	1	30		JHEFMO
CC(C)C[C@H]([NH2+][C@@H](c1ccc(Br)cc1)c1ccc(S(C)(=O)=O)cc1)C(=O)NCC#N	ZINC000028524216	563067120	/nfs/dbraw/zinc/06/71/20/563067120.db2.gz	PCAZIRLRMFQJPY-SFTDATJTSA-N	1	1	492.439	3.586	1	30		JHEFMO
C#CCOc1ccccc1C[N@@H+]1CC[C@H](N2CCc3cc(NC(=O)c4cc(C)on4)ccc32)C1	ZINC000045196188	563177859	/nfs/dbraw/zinc/17/78/59/563177859.db2.gz	PWBCVIIZEUCZTE-QHCPKHFHSA-N	1	1	456.546	3.884	1	30		JHEFMO
O[C@](Cn1cncn1)(C[NH+]1CCC(=NOCc2cccc(Cl)c2)CC1)c1ccc(F)cc1F	ZINC000049053048	563200171	/nfs/dbraw/zinc/20/01/71/563200171.db2.gz	UMWBWBSYFWBBDI-QHCPKHFHSA-N	1	1	475.927	3.766	1	30		JHEFMO
O[C@@](Cn1cncn1)(C[NH+]1CCC(=NOCc2cccc(Cl)c2)CC1)c1ccc(F)cc1F	ZINC000049053044	563200229	/nfs/dbraw/zinc/20/02/29/563200229.db2.gz	UMWBWBSYFWBBDI-HSZRJFAPSA-N	1	1	475.927	3.766	1	30		JHEFMO
COc1cc2c(cc1OCCC[NH+]1CCN(C)CC1)ncc(C#N)c2Nc1nc2ccccc2[nH]1	ZINC000040975071	581099369	/nfs/dbraw/zinc/09/93/69/581099369.db2.gz	DHGVOMBTMBBIFA-UHFFFAOYSA-N	1	1	471.565	3.751	1	30		JHEFMO
CC(C)C[C@H](NC(=O)C[NH+]1CCC(c2ccccc2)CC1)C(=O)N[C@H](C#N)COCc1ccccc1	ZINC000014972172	563009889	/nfs/dbraw/zinc/00/98/89/563009889.db2.gz	IVVYCBBKQYBPIG-SXOMAYOGSA-N	1	1	490.648	3.622	1	30		JHEFMO
N#Cc1ncc2nc1OC/C=C\COc1ccc(OCCCCC[N@@H+]3CCCOC3)cc1NC(=O)N2	ZINC000028826311	563082433	/nfs/dbraw/zinc/08/24/33/563082433.db2.gz	NCEPXORBHCMVOO-PLNGDYQASA-N	1	1	494.552	3.549	1	30		JHEFMO
N#Cc1ncc2nc1OC/C=C\COc1ccc(OCCCCC[N@H+]3CCCOC3)cc1NC(=O)N2	ZINC000028826311	563082434	/nfs/dbraw/zinc/08/24/34/563082434.db2.gz	NCEPXORBHCMVOO-PLNGDYQASA-N	1	1	494.552	3.549	1	30		JHEFMO
CCCCC[N@H+]1CCC[C@@H]1CNS(=O)(=O)c1cccc(C(=O)Nc2cccc(C#N)c2)c1	ZINC000045321975	563188306	/nfs/dbraw/zinc/18/83/06/563188306.db2.gz	BRSNZZLUFJQHHO-JOCHJYFZSA-N	1	1	454.596	3.743	1	30		JHEFMO
CC(C)c1cccc(C(C)C)c1NC([O-])=NS(=O)(=O)N(CCC[NH+](C)C)CCC[NH+](C)C	ZINC000013747414	562988351	/nfs/dbraw/zinc/98/83/51/562988351.db2.gz	MDIGFZJJZOEDJD-UHFFFAOYSA-N	1	1	469.696	3.710	1	30		JHEFMO
Cc1cc(Cc2ccc(C(=O)N[C@@H]3C[N@@H+](CC(C)(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1	ZINC000028821951	563080872	/nfs/dbraw/zinc/08/08/72/563080872.db2.gz	KEGZCMGJDRKBBL-UKILVPOCSA-N	1	1	474.605	3.716	1	30		JHEFMO
CC(C)(CN1CCOCC1)C(=O)/C=C/c1ccc(/C=C/C(=O)C(C)(C)C[NH+]2CCOCC2)cc1	ZINC000031817256	563108354	/nfs/dbraw/zinc/10/83/54/563108354.db2.gz	XKMFAYNCWKPMDT-WGDLNXRISA-N	1	1	468.638	3.568	1	30		JHEFMO
C#CC[N@@H+](C)CCN1c2cccc(C(F)(F)F)c2C[C@@H](c2ccc(OC)cc2)[C@@H](OC(C)=O)C1=O	ZINC000013450781	562964617	/nfs/dbraw/zinc/96/46/17/562964617.db2.gz	YKJPYKGNINBUAS-GBXCKJPGSA-N	1	1	488.506	3.884	1	30		JHEFMO
C#CC[N@H+](C)CCN1c2cccc(C(F)(F)F)c2C[C@@H](c2ccc(OC)cc2)[C@@H](OC(C)=O)C1=O	ZINC000013450781	562964619	/nfs/dbraw/zinc/96/46/19/562964619.db2.gz	YKJPYKGNINBUAS-GBXCKJPGSA-N	1	1	488.506	3.884	1	30		JHEFMO
COc1cccc2c1CC[C@H]1C[N@@H+](CCn3c(=O)[nH]c4c5cccc(C#N)c5sc4c3=O)C[C@@H]21	ZINC000013807891	562995417	/nfs/dbraw/zinc/99/54/17/562995417.db2.gz	QTWYCMUXHLMHPF-OXJNMPFZSA-N	1	1	472.570	3.859	1	30		JHEFMO
O=C1C(=Cc2ccccc2Cl)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5	ZINC000040709724	563147573	/nfs/dbraw/zinc/14/75/73/563147573.db2.gz	ORUZWURAIWMMFE-XSFLKHCWSA-N	1	1	463.961	3.872	1	30		JHEFMO
C=CC[N@H+](Cc1ccc(C(=O)OC(C)C)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	ZINC000043070558	563166256	/nfs/dbraw/zinc/16/62/56/563166256.db2.gz	BOQKBKUSRCKRCV-RUZDIDTESA-N	1	1	470.520	3.698	1	30		JHEFMO
C[NH+](C)CCN1C(=O)c2cccc3c(N4CCN(C/C=C/c5ccc(C#N)cc5)CC4)ccc(c32)C1=O	ZINC000045257828	563182878	/nfs/dbraw/zinc/18/28/78/563182878.db2.gz	CAQWFNYRKVCDBU-SNAWJCMRSA-N	1	1	493.611	3.704	1	30		JHEFMO
O[C@](Cn1cncn1)(C[NH+]1CCC(=NOCc2ccc(Cl)cc2)CC1)c1ccc(F)cc1F	ZINC000049053040	563200221	/nfs/dbraw/zinc/20/02/21/563200221.db2.gz	FIMDKFOUSHCNPS-QHCPKHFHSA-N	1	1	475.927	3.766	1	30		JHEFMO
CC1(CC#N)CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3C[NH2+]2)CC1	ZINC000028949809	563086879	/nfs/dbraw/zinc/08/68/79/563086879.db2.gz	ANKLLTJQGBUBDD-RPWUZVMVSA-N	1	1	479.024	3.624	1	30		JHEFMO
C=CC[N@H+](Cc1ccc(C(=O)OCC(C)C)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	ZINC000043123153	563167733	/nfs/dbraw/zinc/16/77/33/563167733.db2.gz	JJPMIPPQBYSYJR-AREMUKBSSA-N	1	1	484.547	3.945	1	30		JHEFMO
COCc1ccccc1COC(=O)N1CCN(Cc2c[nH+]c(C)n2Cc2ccc(C#N)cc2)CC1	ZINC000013444554	562963933	/nfs/dbraw/zinc/96/39/33/562963933.db2.gz	FISVBHHSQNPBPG-UHFFFAOYSA-N	1	1	473.577	3.712	1	30		JHEFMO
CCN(CC)C(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CC[N@@H+](C)CCc3ccccc3)nn2)O1	ZINC000040935241	563157626	/nfs/dbraw/zinc/15/76/26/563157626.db2.gz	PSGLDVHYDLGWIS-JUIYCPNDSA-N	1	1	479.669	3.807	1	30		JHEFMO
CN1C=C(C(=O)NCc2ccc(Cl)cc2)C(=O)C2=CC(C[N@@H+](C)C[C@H](O)c3ccccc3)S[C@@H]21	ZINC000052635182	563204858	/nfs/dbraw/zinc/20/48/58/563204858.db2.gz	IDYNWUYJEJOIIU-JJTGBXKASA-N	1	1	498.048	3.593	1	30		JHEFMO
CCCCCCCC(=O)[C@H](O)C(=O)CCc1cc(OC)c(O)c([C@H](CCO)c2cc[nH+]c(N)c2)c1	ZINC000085631629	291508586	/nfs/dbraw/zinc/50/85/86/291508586.db2.gz	HHOJHKMVJULACB-HRFSGMKKSA-N	1	1	486.609	3.685	1	30	biogenic,in-vitro	JHEFMO
Cc1ncnc(C)c1C(=O)N1CCC(C)([N@H+]2CCN([C@@H](C)c3ccc(C#N)cc3)[C@@H](C)C2)CC1	ZINC000022927064	563017855	/nfs/dbraw/zinc/01/78/55/563017855.db2.gz	KQHWUFNWNPCEGY-UGKGYDQZSA-N	1	1	460.626	3.727	1	30		JHEFMO
COc1cc(Nc2c(C#N)cnc3cc(C#CCC[NH+]4CCN(C)CC4)ccc32)cc(OC)c1OC	ZINC000028888115	563085009	/nfs/dbraw/zinc/08/50/09/563085009.db2.gz	SXTUGQYXLIENEI-UHFFFAOYSA-N	1	1	485.588	3.865	1	30		JHEFMO
CCCCC[N@H+]1CCC[C@H]1CNS(=O)(=O)c1cccc(C(=O)Nc2cccc(C#N)c2)c1	ZINC000045321978	563188379	/nfs/dbraw/zinc/18/83/79/563188379.db2.gz	BRSNZZLUFJQHHO-QFIPXVFZSA-N	1	1	454.596	3.743	1	30		JHEFMO
CCc1ccc(CON=C2CC[NH+](C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1	ZINC000049067772	563200866	/nfs/dbraw/zinc/20/08/66/563200866.db2.gz	BNYWIXKDHGRQET-VWLOTQADSA-N	1	1	469.536	3.675	1	30		JHEFMO
Cc1cc(COc2ccc(NC(=O)[C@H]3CC[N@H+](C(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1	ZINC000013587725	562977286	/nfs/dbraw/zinc/97/72/86/562977286.db2.gz	XKFUMWBMSCFOSW-ZEQRLZLVSA-N	1	1	476.577	3.913	1	30		JHEFMO
COc1cccc2c1CC[C@H]1C[N@@H+](CCn3c(=O)[nH]c4c5ccc(C#N)cc5sc4c3=O)C[C@@H]21	ZINC000013807864	562995406	/nfs/dbraw/zinc/99/54/06/562995406.db2.gz	BEGSWXFCPNJFKG-OXJNMPFZSA-N	1	1	472.570	3.859	1	30		JHEFMO
Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)C[NH2+]C(c2ccc(F)cc2)c2ccc(F)cc2)CC1	ZINC000013833191	563000236	/nfs/dbraw/zinc/00/02/36/563000236.db2.gz	PAFZUJLYGPQSHD-RUZDIDTESA-N	1	1	475.543	3.756	1	30		JHEFMO
CN1C/C(=C\c2ccco2)C(=O)[C@]2(C1)[C@@H](c1ccco1)[C@@H]1CCC[N@H+]1[C@@]21C(=O)Nc2ccccc21	ZINC000040392226	563137944	/nfs/dbraw/zinc/13/79/44/563137944.db2.gz	CMQURLTZPIFMDI-KGMUTJDBSA-N	1	1	469.541	3.866	1	30		JHEFMO
C#CCOc1ccccc1C[N@@H+]1CC[C@@H](N2CCc3cc(NC(=O)c4cc(C)on4)ccc32)C1	ZINC000045196185	563177842	/nfs/dbraw/zinc/17/78/42/563177842.db2.gz	PWBCVIIZEUCZTE-HSZRJFAPSA-N	1	1	456.546	3.884	1	30		JHEFMO
COc1cccc(NC(=O)N(CC[N@H+]2CC[C@@H](O)C2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)c1	ZINC000028649811	563073684	/nfs/dbraw/zinc/07/36/84/563073684.db2.gz	KKSUGOFUOUUNLT-RHQYCBDASA-N	1	1	474.605	3.978	1	30		JHEFMO
Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CC[NH+](CCF)CC3)cc2)c2ccccc2n1	ZINC000034802364	563115979	/nfs/dbraw/zinc/11/59/79/563115979.db2.gz	MCNQDQIVWJTIBW-UHFFFAOYSA-N	1	1	494.567	3.552	1	30		JHEFMO
CC(C)([NH3+])C(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1	ZINC000038276292	563133737	/nfs/dbraw/zinc/13/37/37/563133737.db2.gz	GTTVVDKDTQATHF-UHFFFAOYSA-N	1	1	460.582	3.934	1	30		JHEFMO
C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N2CCCC2)O1)n1cc(C#CC[N@@H+](C)CCc2ccccc2)nn1	ZINC000040933788	563157045	/nfs/dbraw/zinc/15/70/45/563157045.db2.gz	SBGCPPQRUGKNNO-JUIYCPNDSA-N	1	1	477.653	3.561	1	30		JHEFMO
C=CC[N@H+](Cc1ccc(C(=O)OC(C)C)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F	ZINC000043070562	563166252	/nfs/dbraw/zinc/16/62/52/563166252.db2.gz	BOQKBKUSRCKRCV-VWLOTQADSA-N	1	1	470.520	3.698	1	30		JHEFMO
CO/N=C(\C)[C@H](Cc1ccccc1)NC(=O)c1c(C)n(CC[NH+]2CCOCC2)c2c1cccc2OC	ZINC000013817292	562996695	/nfs/dbraw/zinc/99/66/95/562996695.db2.gz	VTBUVHHJKDPVNT-DCDUZGPOSA-N	1	1	492.620	3.654	1	30		JHEFMO
CC1(C[C@H](CC(=O)N2CCOCC2)C(=O)N[C@]2(C#N)CC[N@@H+](C3CCCCC3)C2)CCCCC1	ZINC000028817773	563079957	/nfs/dbraw/zinc/07/99/57/563079957.db2.gz	YVGDISOWOSIWAZ-CUNXSJBXSA-N	1	1	472.674	3.629	1	30		JHEFMO
CC1(C[C@H](CC(=O)N2CCOCC2)C(=O)N[C@]2(C#N)CC[N@H+](C3CCCCC3)C2)CCCCC1	ZINC000028817773	563079958	/nfs/dbraw/zinc/07/99/58/563079958.db2.gz	YVGDISOWOSIWAZ-CUNXSJBXSA-N	1	1	472.674	3.629	1	30		JHEFMO
O[C@](Cn1cncn1)(C[NH+]1CCC(=NOCc2ccccc2Cl)CC1)c1ccc(F)cc1F	ZINC000049052878	563200163	/nfs/dbraw/zinc/20/01/63/563200163.db2.gz	NBRPVODGCMUUFD-QHCPKHFHSA-N	1	1	475.927	3.766	1	30		JHEFMO
Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c1nccc2-c1ccc(C(=O)N2CC[NH+](C)CC2)cc1	ZINC000049069252	563201019	/nfs/dbraw/zinc/20/10/19/563201019.db2.gz	HXANWSROTQADER-JLPGSUDCSA-N	1	1	494.551	3.950	1	30		JHEFMO
O=C(NO)[C@H](Cc1cccc(Oc2ccccc2)c1)C(=O)N[C@H]1CC[N@@H+](Cc2ccccc2)C1	ZINC000035271716	563119694	/nfs/dbraw/zinc/11/96/94/563119694.db2.gz	CJALLFWSUFRIGC-WIOPSUGQSA-N	1	1	459.546	3.534	1	30		JHEFMO
C#CC[N@H+](CCn1c(=O)c2cc(OC)c(OC)cc2c2cnc3cc4c(cc3c21)OCO4)C(C)C	ZINC000040411548	563140876	/nfs/dbraw/zinc/14/08/76/563140876.db2.gz	FHMQEHQVMOYHTE-UHFFFAOYSA-N	1	1	473.529	3.792	1	30		JHEFMO
COc1ccc2c3c1O[C@H]1C(=O)C=C[C@@]4(N(O)c5ccc(F)cc5)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314	ZINC000027760193	563051501	/nfs/dbraw/zinc/05/15/01/563051501.db2.gz	FGTLBQWYLIGALG-LHIMOPHOSA-N	1	1	462.521	3.647	1	30		JHEFMO
N#Cc1cccc(NC(=O)c2cccc(S(=O)(=O)N[C@H]3CC[N@@H+](CC4CCCCC4)C3)c2)c1	ZINC000045322168	563188470	/nfs/dbraw/zinc/18/84/70/563188470.db2.gz	OKTYMTYATHKOHQ-QHCPKHFHSA-N	1	1	466.607	3.743	1	30		JHEFMO