smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)c1ccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCCN(C)C)cc1	ZINC000013690528	522162901	/nfs/dbraw/zinc/16/29/01/522162901.db2.gz	YLFZKROVDUNUJW-LJQANCHMSA-N	0	3	440.500	2.343	50	30		IEEAHN
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)oc(=O)n3C)[C@H]1c1ccco1	ZINC000020676839	524055014	/nfs/dbraw/zinc/05/50/14/524055014.db2.gz	QYTNAIOYLUPUOY-GOSISDBHSA-N	0	3	425.441	2.255	50	30		IEEAHN
COc1ccc(-c2nc(C#N)c(NCCN(C)C)o2)cc1S(=O)(=O)N1CCCCC1	ZINC000013727849	556719920	/nfs/dbraw/zinc/71/99/20/556719920.db2.gz	CIGZCVRNOIQAEZ-UHFFFAOYSA-N	0	3	433.534	2.370	50	30		IEEAHN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)cc1OC	ZINC000102505178	557339593	/nfs/dbraw/zinc/33/95/93/557339593.db2.gz	XMCVEFJSELXDDQ-YDJIHCHBSA-N	0	3	425.485	2.472	50	30		IEEAHN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccn2)c(OC)c1	ZINC000102737109	557379545	/nfs/dbraw/zinc/37/95/45/557379545.db2.gz	MSLOUULXIIYXAJ-YDJIHCHBSA-N	0	3	425.485	2.472	50	30		IEEAHN
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)oc(=O)n3C)[C@H]1c1ccco1	ZINC000102752348	557383200	/nfs/dbraw/zinc/38/32/00/557383200.db2.gz	GHMQEGOILWXBOC-SELCWUDQSA-N	0	3	425.441	2.098	50	30		IEEAHN
COc1ccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCCN(C)C)cc1OC	ZINC000102753042	557383471	/nfs/dbraw/zinc/38/34/71/557383471.db2.gz	CECOLDDMQOYYJH-YDJIHCHBSA-N	0	3	442.516	2.417	50	30		IEEAHN
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccco2)c1C	ZINC000102859847	557399881	/nfs/dbraw/zinc/39/98/81/557399881.db2.gz	GKYVWSTVHQVPLG-CQGUWYRNSA-N	0	3	429.473	2.385	50	30		IEEAHN
C=CCn1c(N2CCN(Cc3cccc4ccccc43)CC2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000020052266	569332857	/nfs/dbraw/zinc/33/28/57/569332857.db2.gz	FHIRLRIZQRWESI-UHFFFAOYSA-N	0	3	430.512	2.085	50	30		IEEAHN
C#CCOC[C@H](O)CN(CCCOC)Cc1c(-c2ccccc2)noc1N1CCOCC1	ZINC000036150990	518309106	/nfs/dbraw/zinc/30/91/06/518309106.db2.gz	RJNGKOHNQIMPDN-OAQYLSRUSA-N	0	3	443.544	2.027	50	30		IEEAHN
C=CCN1CCN(CC2=NC(=O)N[C@H](c3ccccc3OCC)C2C(=O)OCC)CC1	ZINC000067286868	518866538	/nfs/dbraw/zinc/86/65/38/518866538.db2.gz	LSTVNCLGXUNTBR-OAQYLSRUSA-N	0	3	428.533	2.060	50	30		IEEAHN
CCOC(=O)C1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OCCOC)CC1	ZINC000004326557	535604977	/nfs/dbraw/zinc/60/49/77/535604977.db2.gz	AWLYQSFQMMAEBO-INIZCTEOSA-N	0	3	426.473	2.206	50	30		IEEAHN
COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)cc1	ZINC000008737839	556204813	/nfs/dbraw/zinc/20/48/13/556204813.db2.gz	VEDPXVPGSCTSMK-JBCNATCCSA-N	0	3	438.480	2.450	50	30		IEEAHN
CC(C)CC12CN3CC(CN(C1)CC3)/C2=N\N=C1/C2CN3CC1(CC(C)C)CN(C2)CC3	ZINC000022939707	557053718	/nfs/dbraw/zinc/05/37/18/557053718.db2.gz	VGMKHHQIRDHPRP-LMCGJEQXSA-N	0	3	440.680	2.370	50	30		IEEAHN
COC(=O)c1ccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCCN(C)C)cc1	ZINC000102737871	557379844	/nfs/dbraw/zinc/37/98/44/557379844.db2.gz	ZULSJJIJRIHOCA-LFVOPCPISA-N	0	3	440.500	2.187	50	30		IEEAHN
COc1ccc([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN(C)C)cc1OC	ZINC000102930362	557414016	/nfs/dbraw/zinc/41/40/16/557414016.db2.gz	IDCSARZPTDJXQC-YDJIHCHBSA-N	0	3	425.485	2.472	50	30		IEEAHN
CCOC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)c1C	ZINC000004039384	562941317	/nfs/dbraw/zinc/94/13/17/562941317.db2.gz	WWGCOWUUSPGSLG-IBGZPJMESA-N	0	3	440.500	2.343	50	30		IEEAHN
CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(C)o1)=C(O)C(=O)N2CCCN(C)C	ZINC000009373943	569527155	/nfs/dbraw/zinc/52/71/55/569527155.db2.gz	GGPFWLNFKLUGBE-BOAGOGTPSA-N	0	3	437.496	2.482	50	30		IEEAHN
CCOC(=O)[C@H]1CCCN(c2nc3ccccc3nc2C(C#N)C(=O)OCCOC)C1	ZINC000004327571	132271785	/nfs/dbraw/zinc/27/17/85/132271785.db2.gz	ZGOMWXWJPHFVKE-JKSUJKDBSA-N	0	3	426.473	2.206	50	30		IEEAHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)nn(CC)c2C)[C@@H]1c1cnn(C)c1C	ZINC000020606193	520658427	/nfs/dbraw/zinc/65/84/27/520658427.db2.gz	QHYXBZBGLJAEPD-FQEVSTJZSA-N	0	3	442.564	2.482	50	30		IEEAHN
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(OCC(N)=O)cc1	ZINC000020135485	556988371	/nfs/dbraw/zinc/98/83/71/556988371.db2.gz	IDXLDVKGCNEHIM-LJQANCHMSA-N	0	3	443.525	2.142	50	30		IEEAHN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)c(OC)c1	ZINC000102754733	557383862	/nfs/dbraw/zinc/38/38/62/557383862.db2.gz	IORYZZNFUQWADR-NHFXJNLRSA-N	0	3	425.485	2.472	50	30		IEEAHN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccn2)cc1OC	ZINC000005799803	557849042	/nfs/dbraw/zinc/84/90/42/557849042.db2.gz	CMVBMKWWKNIIOC-YDJIHCHBSA-N	0	3	425.485	2.472	50	30		IEEAHN
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)oc(=O)n3C)[C@H]1c1cccnc1	ZINC000013691273	524055065	/nfs/dbraw/zinc/05/50/65/524055065.db2.gz	JBWROLBQKOSEDU-LJQANCHMSA-N	0	3	436.468	2.057	50	30		IEEAHN
CCOC(=O)C1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OCCOC)CC1	ZINC000004326556	535605393	/nfs/dbraw/zinc/60/53/93/535605393.db2.gz	AWLYQSFQMMAEBO-MRXNPFEDSA-N	0	3	426.473	2.206	50	30		IEEAHN
COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)cc1	ZINC000008737840	556204824	/nfs/dbraw/zinc/20/48/24/556204824.db2.gz	VEDPXVPGSCTSMK-MRJHHRETSA-N	0	3	438.480	2.450	50	30		IEEAHN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)cc1OC	ZINC000005489575	556818395	/nfs/dbraw/zinc/81/83/95/556818395.db2.gz	AYIGDRBDFIOULK-YDJIHCHBSA-N	0	3	425.485	2.472	50	30		IEEAHN
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@]12c1ccccc1N(C)C2=O	ZINC000024147148	557138554	/nfs/dbraw/zinc/13/85/54/557138554.db2.gz	GBMLRWOSUNHAIZ-DEOSSOPVSA-N	0	3	437.471	2.486	50	30		IEEAHN
CCCCCCCCN1C(=O)C(=C(C)NCCC[NH+]2CCN(C)CC2)C(=O)[N-]C1=S	ZINC000102159998	557312936	/nfs/dbraw/zinc/31/29/36/557312936.db2.gz	ZBLDRXJSADRBRK-HNENSFHCSA-N	0	3	437.654	2.091	50	30		IEEAHN
COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)c1	ZINC000102732942	557372248	/nfs/dbraw/zinc/37/22/48/557372248.db2.gz	VSMIDZVEFSJVQX-JBCNATCCSA-N	0	3	438.480	2.450	50	30		IEEAHN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)c(OC)c1	ZINC000102749270	557379109	/nfs/dbraw/zinc/37/91/09/557379109.db2.gz	GBANWBKIGUJLBC-NHFXJNLRSA-N	0	3	425.485	2.472	50	30		IEEAHN
COc1cccc([C@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCCN(C)C)c1	ZINC000102751686	557382853	/nfs/dbraw/zinc/38/28/53/557382853.db2.gz	AMXZOFBSVJWCMC-NHFXJNLRSA-N	0	3	426.517	2.419	50	30		IEEAHN
COc1ccccc1[C@@H]1C(C(=O)c2c(C)nn(C)c2C)=C(O)C(=O)N1CCCN(C)C	ZINC000102752686	557383544	/nfs/dbraw/zinc/38/35/44/557383544.db2.gz	VELKAUBCTFNVNE-YDJIHCHBSA-N	0	3	426.517	2.419	50	30		IEEAHN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)c(OC)c1	ZINC000102754731	557383813	/nfs/dbraw/zinc/38/38/13/557383813.db2.gz	IORYZZNFUQWADR-YDJIHCHBSA-N	0	3	425.485	2.472	50	30		IEEAHN
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCc1cccc(OC)c1OC)C2	ZINC000014749244	568827007	/nfs/dbraw/zinc/82/70/07/568827007.db2.gz	AGQICXHDPQBDLY-GOSISDBHSA-N	0	3	440.544	2.206	50	30		IEEAHN
CC(C)CC12CN3CC(CN(C1)CC3)C2=N/N=C1\C2CN3CC1(CC(C)C)CN(C2)CC3	ZINC000252327552	568902747	/nfs/dbraw/zinc/90/27/47/568902747.db2.gz	VGMKHHQIRDHPRP-BCYWNMDCSA-N	0	3	440.680	2.370	50	30		IEEAHN
Cc1c(C#N)c2nc3ccccc3n2c(N2CCN(C)CC2)c1CCN1CCN(C)CC1	ZINC000036646025	569128593	/nfs/dbraw/zinc/12/85/93/569128593.db2.gz	MTBJAWOAGMUOQW-UHFFFAOYSA-N	0	3	431.588	2.209	50	30		IEEAHN
COCCN(C)CCN1C[C@H](NC(=O)c2cnn(-c3cccc(Cl)c3)c2C)CC1=O	ZINC000328591884	569317066	/nfs/dbraw/zinc/31/70/66/569317066.db2.gz	JRVFHXNFHACGRO-QGZVFWFLSA-N	0	3	433.940	2.318	50	30		IEEAHN
O=C(c1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)C1c1ccccc1[N+](=O)[O-]	ZINC000020102533	569333936	/nfs/dbraw/zinc/33/39/36/569333936.db2.gz	OSWNHGHSTIBOEA-LJQANCHMSA-N	0	3	441.440	2.488	50	30		IEEAHN
C#CCOC[C@@H](O)CN(Cc1c(-c2ccccc2)noc1N1CCOCC1)CC1CC1	ZINC000036314006	518302059	/nfs/dbraw/zinc/30/20/59/518302059.db2.gz	VESASOCBQNUBOK-NRFANRHFSA-N	0	3	425.529	2.401	50	30		IEEAHN
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)oc(=O)n3C)[C@@H]1c1ccccn1	ZINC000020677616	524055007	/nfs/dbraw/zinc/05/50/07/524055007.db2.gz	LNUHMZQFMUANRZ-IBGZPJMESA-N	0	3	436.468	2.057	50	30		IEEAHN
C=CCNC(=O)N1CCc2nc(N3CCN(C4CCCCC4)CC3)nc(N(C)C)c2C1	ZINC000034676910	555795077	/nfs/dbraw/zinc/79/50/77/555795077.db2.gz	CUPOAOFGQAWYIL-UHFFFAOYSA-N	0	3	427.597	2.251	50	30		IEEAHN
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN(C)C)c1	ZINC000102495951	557335758	/nfs/dbraw/zinc/33/57/58/557335758.db2.gz	KQGFZMVGADOEEK-YDJIHCHBSA-N	0	3	425.485	2.472	50	30		IEEAHN
COc1ccc(OC)c([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCCN(C)C)c1	ZINC000102735863	557373294	/nfs/dbraw/zinc/37/32/94/557373294.db2.gz	YTJKWDBXXUPMNZ-YDJIHCHBSA-N	0	3	442.516	2.417	50	30		IEEAHN
COc1cccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCCN(C)C)c1OC	ZINC000102737069	557379514	/nfs/dbraw/zinc/37/95/14/557379514.db2.gz	PQQLECRLQSVGDN-LFVOPCPISA-N	0	3	442.516	2.417	50	30		IEEAHN
CCOC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccnc2)c1C	ZINC000102865308	557404493	/nfs/dbraw/zinc/40/44/93/557404493.db2.gz	RKNKUMHUEZQFGF-WENBPLFZSA-N	0	3	440.500	2.187	50	30		IEEAHN
C=C(C)Cn1c(N2CCN(Cc3cccc4ccccc43)CC2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000020052269	568855582	/nfs/dbraw/zinc/85/55/82/568855582.db2.gz	FMSNXOABFCRVFQ-UHFFFAOYSA-N	0	3	444.539	2.475	50	30		IEEAHN
CCOC(=O)[C@@H]1CCCN(c2nc3ccccc3nc2C(C#N)C(=O)OCCOC)C1	ZINC000239438972	568911635	/nfs/dbraw/zinc/91/16/35/568911635.db2.gz	ZGOMWXWJPHFVKE-CVEARBPZSA-N	0	3	426.473	2.206	50	30		IEEAHN
COCCN(C)CCN1C[C@@H](NC(=O)c2cnn(-c3cccc(Cl)c3)c2C)CC1=O	ZINC000328591883	569317033	/nfs/dbraw/zinc/31/70/33/569317033.db2.gz	JRVFHXNFHACGRO-KRWDZBQOSA-N	0	3	433.940	2.318	50	30		IEEAHN
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)c1C	ZINC000009232763	569513749	/nfs/dbraw/zinc/51/37/49/569513749.db2.gz	BVTCUCSVXXWDQX-IBGZPJMESA-N	0	3	440.500	2.343	50	30	biogenic	IEEAHN
CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(C)o1)=C(O)C(=O)N2CCCN(C)C	ZINC000009373942	569527139	/nfs/dbraw/zinc/52/71/39/569527139.db2.gz	GGPFWLNFKLUGBE-ICDFRGRZSA-N	0	3	437.496	2.482	50	30		IEEAHN
C=CCn1c2ccccc2n(Cc2ccc(C(=O)NCCN3CCCC3)cc2)c(=O)c1=O	ZINC000033272777	519265894	/nfs/dbraw/zinc/26/58/94/519265894.db2.gz	WMXUZRMIYRGUIZ-UHFFFAOYSA-N	0	3	432.524	2.223	50	30		IEEAHN
COc1ccc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN(C)C)cc1OC	ZINC000102930366	525383159	/nfs/dbraw/zinc/38/31/59/525383159.db2.gz	IDCSARZPTDJXQC-NHFXJNLRSA-N	0	3	425.485	2.472	50	30		IEEAHN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)cc1OC	ZINC000005489584	556818449	/nfs/dbraw/zinc/81/84/49/556818449.db2.gz	AYIGDRBDFIOULK-NHFXJNLRSA-N	0	3	425.485	2.472	50	30		IEEAHN
COc1ccc([C@@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCCN(C)C)cc1	ZINC000102748213	557378863	/nfs/dbraw/zinc/37/88/63/557378863.db2.gz	WIPPJOWVTOZNNO-YDJIHCHBSA-N	0	3	426.517	2.419	50	30		IEEAHN
COC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)c1C	ZINC000102877699	557406704	/nfs/dbraw/zinc/40/67/04/557406704.db2.gz	XIBWHNFFLBYBGX-XMGGNUPJSA-N	0	3	431.514	2.463	50	30		IEEAHN
COc1cccc([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN(C)C)c1OC	ZINC000102931886	557413142	/nfs/dbraw/zinc/41/31/42/557413142.db2.gz	YLVGBXTXPQJODZ-LFVOPCPISA-N	0	3	425.485	2.472	50	30		IEEAHN
CCOC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccnc2)c1C	ZINC000009274283	569518139	/nfs/dbraw/zinc/51/81/39/569518139.db2.gz	FKKYUGJQKCGONX-LJQANCHMSA-N	0	3	440.500	2.343	50	30		IEEAHN
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)oc(=O)n3C)[C@H]1c1ccccn1	ZINC000020677620	524054752	/nfs/dbraw/zinc/05/47/52/524054752.db2.gz	LNUHMZQFMUANRZ-LJQANCHMSA-N	0	3	436.468	2.057	50	30		IEEAHN
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)oc(=O)n3C)[C@@H]1c1ccncc1	ZINC000020676229	524054817	/nfs/dbraw/zinc/05/48/17/524054817.db2.gz	UGEYKWIJIMXCAZ-IBGZPJMESA-N	0	3	436.468	2.057	50	30		IEEAHN
COc1cccc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN(C)C)c1OC	ZINC000006024773	568740284	/nfs/dbraw/zinc/74/02/84/568740284.db2.gz	YLVGBXTXPQJODZ-WOOAAIBNSA-N	0	3	425.485	2.472	50	30		IEEAHN
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@H](N(C)Cc1cccc(OC)c1)C2	ZINC000014745728	568826740	/nfs/dbraw/zinc/82/67/40/568826740.db2.gz	PZFNERXUYADDSS-FQEVSTJZSA-N	0	3	437.588	2.455	50	30		IEEAHN
C=CCN1CCN(CC2=NC(=O)N[C@@H](c3ccccc3OCC)C2C(=O)OCC)CC1	ZINC000067286870	518866220	/nfs/dbraw/zinc/86/62/20/518866220.db2.gz	LSTVNCLGXUNTBR-NRFANRHFSA-N	0	3	428.533	2.060	50	30		IEEAHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)nn(CC)c2C)[C@H]1c1cnn(C)c1C	ZINC000020606194	520657144	/nfs/dbraw/zinc/65/71/44/520657144.db2.gz	QHYXBZBGLJAEPD-HXUWFJFHSA-N	0	3	442.564	2.482	50	30		IEEAHN
COC(=O)c1ccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCCN(C)C)cc1	ZINC000013690527	522171824	/nfs/dbraw/zinc/17/18/24/522171824.db2.gz	YLFZKROVDUNUJW-IBGZPJMESA-N	0	3	440.500	2.343	50	30		IEEAHN
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)c1C	ZINC000102879622	524020781	/nfs/dbraw/zinc/02/07/81/524020781.db2.gz	YQOVAADMBMHUGR-ZMESVYRVSA-N	0	3	440.500	2.187	50	30		IEEAHN
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)oc(=O)n3C)[C@@H]1c1ccco1	ZINC000020676835	524054896	/nfs/dbraw/zinc/05/48/96/524054896.db2.gz	QYTNAIOYLUPUOY-SFHVURJKSA-N	0	3	425.441	2.255	50	30		IEEAHN
O=C(c1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)C1c1ccccc1[N+](=O)[O-]	ZINC000102498253	557336743	/nfs/dbraw/zinc/33/67/43/557336743.db2.gz	UHOHETUAPRQXIK-LFVOPCPISA-N	0	3	441.440	2.332	50	30		IEEAHN
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@@H](NCc1cc(F)ccc1F)C2	ZINC000095525056	519286906	/nfs/dbraw/zinc/28/69/06/519286906.db2.gz	UBJBSGVUZSWKAE-GOSISDBHSA-N	0	3	429.515	2.382	50	30		IEEAHN
CC1(C)Cc2c(C#N)c(SCC(=O)Nc3nccs3)nc(N3CCNCC3)c2CO1	ZINC000009048288	534944177	/nfs/dbraw/zinc/94/41/77/534944177.db2.gz	GOWJZOZWKANCAB-UHFFFAOYSA-N	0	3	444.586	2.401	50	30		IEEAHN
CCOC(=O)[C@@H]1CCCN(c2nc3ccccc3nc2C(C#N)C(=O)OCCOC)C1	ZINC000004327569	535525208	/nfs/dbraw/zinc/52/52/08/535525208.db2.gz	ZGOMWXWJPHFVKE-HZPDHXFCSA-N	0	3	426.473	2.206	50	30		IEEAHN
O=C(c1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)C1c1ccccc1[N+](=O)[O-]	ZINC000102498263	557336633	/nfs/dbraw/zinc/33/66/33/557336633.db2.gz	UHOHETUAPRQXIK-WOOAAIBNSA-N	0	3	441.440	2.332	50	30		IEEAHN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)c(OC)c1	ZINC000102749264	557379255	/nfs/dbraw/zinc/37/92/55/557379255.db2.gz	GBANWBKIGUJLBC-YDJIHCHBSA-N	0	3	425.485	2.472	50	30		IEEAHN
COc1cccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCCN(C)C)c1OC	ZINC000102737067	557379510	/nfs/dbraw/zinc/37/95/10/557379510.db2.gz	PQQLECRLQSVGDN-WOOAAIBNSA-N	0	3	442.516	2.417	50	30		IEEAHN
COc1cccc([C@@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCCN(C)C)c1	ZINC000102751687	557382873	/nfs/dbraw/zinc/38/28/73/557382873.db2.gz	AMXZOFBSVJWCMC-YDJIHCHBSA-N	0	3	426.517	2.419	50	30		IEEAHN
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCc1cccc(OC)c1OC)C2	ZINC000014749245	568826942	/nfs/dbraw/zinc/82/69/42/568826942.db2.gz	AGQICXHDPQBDLY-SFHVURJKSA-N	0	3	440.544	2.206	50	30		IEEAHN
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)c1C	ZINC000009271252	569517770	/nfs/dbraw/zinc/51/77/70/569517770.db2.gz	HRQOWGRYRZGXGQ-IBGZPJMESA-N	0	3	440.500	2.343	50	30		IEEAHN
C#CCOC[C@H](O)CN(Cc1c(-c2ccccc2)noc1N1CCOCC1)CC1CC1	ZINC000036314005	518310320	/nfs/dbraw/zinc/31/03/20/518310320.db2.gz	VESASOCBQNUBOK-OAQYLSRUSA-N	0	3	425.529	2.401	50	30		IEEAHN
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1ccc(C(N)=O)cc1	ZINC000032777018	556327539	/nfs/dbraw/zinc/32/75/39/556327539.db2.gz	JIJMKZIIBPTGOJ-UHFFFAOYSA-N	0	3	428.562	2.322	50	30		IEEAHN
CCOC(=O)[C@H]1CCCN(c2nc3ccccc3nc2C(C#N)C(=O)OCCOC)C1	ZINC000102694391	557364730	/nfs/dbraw/zinc/36/47/30/557364730.db2.gz	ZGOMWXWJPHFVKE-HOTGVXAUSA-N	0	3	426.473	2.206	50	30		IEEAHN
COC(=O)c1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)C(=O)C(=O)N2CCN(C)C)cc1	ZINC000102716138	557375002	/nfs/dbraw/zinc/37/50/02/557375002.db2.gz	HITKLSXATNTMCT-YDJIHCHBSA-N	0	3	438.480	2.465	50	30		IEEAHN
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)oc(=O)n3C)[C@@H]1c1ccco1	ZINC000102752344	557383115	/nfs/dbraw/zinc/38/31/15/557383115.db2.gz	GHMQEGOILWXBOC-GHNGSUTGSA-N	0	3	425.441	2.098	50	30		IEEAHN
COc1ccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCCN(C)C)cc1OC	ZINC000102753040	557383539	/nfs/dbraw/zinc/38/35/39/557383539.db2.gz	CECOLDDMQOYYJH-NHFXJNLRSA-N	0	3	442.516	2.417	50	30		IEEAHN
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccco2)c1C	ZINC000102859843	557399825	/nfs/dbraw/zinc/39/98/25/557399825.db2.gz	GKYVWSTVHQVPLG-BDBAMQCISA-N	0	3	429.473	2.385	50	30		IEEAHN
CCOC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)c1C	ZINC000102862615	557403312	/nfs/dbraw/zinc/40/33/12/557403312.db2.gz	FPAWBGGEXJFZQJ-WENBPLFZSA-N	0	3	440.500	2.187	50	30		IEEAHN
COc1ccc(OC)c([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN(C)C)c1	ZINC000006160683	568848835	/nfs/dbraw/zinc/84/88/35/568848835.db2.gz	KQGFZMVGADOEEK-NHFXJNLRSA-N	0	3	425.485	2.472	50	30		IEEAHN
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)c1C	ZINC000009271253	524021131	/nfs/dbraw/zinc/02/11/31/524021131.db2.gz	HRQOWGRYRZGXGQ-LJQANCHMSA-N	0	3	440.500	2.343	50	30		IEEAHN
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)c1C	ZINC000009232766	524021623	/nfs/dbraw/zinc/02/16/23/524021623.db2.gz	BVTCUCSVXXWDQX-LJQANCHMSA-N	0	3	440.500	2.343	50	30	biogenic	IEEAHN
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(OCC(N)=O)cc1	ZINC000020135480	556988433	/nfs/dbraw/zinc/98/84/33/556988433.db2.gz	IDXLDVKGCNEHIM-IBGZPJMESA-N	0	3	443.525	2.142	50	30		IEEAHN
COc1ccccc1[C@H]1C(C(=O)c2c(C)nn(C)c2C)=C(O)C(=O)N1CCCN(C)C	ZINC000102752684	557383456	/nfs/dbraw/zinc/38/34/56/557383456.db2.gz	VELKAUBCTFNVNE-NHFXJNLRSA-N	0	3	426.517	2.419	50	30		IEEAHN
CCOC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccnc2)c1C	ZINC000102865306	557404306	/nfs/dbraw/zinc/40/43/06/557404306.db2.gz	RKNKUMHUEZQFGF-ZMESVYRVSA-N	0	3	440.500	2.187	50	30		IEEAHN
COC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccs2)c1C	ZINC000102877701	557406578	/nfs/dbraw/zinc/40/65/78/557406578.db2.gz	XIBWHNFFLBYBGX-PQMNFKMDSA-N	0	3	431.514	2.463	50	30		IEEAHN
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@@H](N(C)Cc1cccc(OC)c1)C2	ZINC000014745727	568827048	/nfs/dbraw/zinc/82/70/48/568827048.db2.gz	PZFNERXUYADDSS-HXUWFJFHSA-N	0	3	437.588	2.455	50	30		IEEAHN
C=C(C)CN(CC)C[C@@H](O)COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-]	ZINC000007989835	569462082	/nfs/dbraw/zinc/46/20/82/569462082.db2.gz	WPLPBFFKHIYBJD-MRXNPFEDSA-N	0	3	427.523	2.017	50	30		IEEAHN
COCCCNCC(=O)N1CCN(c2nc(-c3ccccc3)c3c(c2C#N)CCC3)CC1	ZINC000009435817	132317723	/nfs/dbraw/zinc/31/77/23/132317723.db2.gz	QKKCYNGLKGVJDX-UHFFFAOYSA-N	0	3	433.556	2.384	50	30		IEEAHN
COc1ccc(C(=O)C2C(=O)C(=O)N(CCCN(C)C)[C@@]23c2ccccc2N(C)C3=O)cc1	ZINC000024147682	557138978	/nfs/dbraw/zinc/13/89/78/557138978.db2.gz	MSWCRLNLNLQQRU-VWLOTQADSA-N	0	3	449.507	2.356	50	30		IEEAHN
COC(=O)c1ccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCCN(C)C)cc1	ZINC000102737869	557379809	/nfs/dbraw/zinc/37/98/09/557379809.db2.gz	ZULSJJIJRIHOCA-WOOAAIBNSA-N	0	3	440.500	2.187	50	30		IEEAHN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccn2)cc1OC	ZINC000005799829	557849012	/nfs/dbraw/zinc/84/90/12/557849012.db2.gz	CMVBMKWWKNIIOC-NHFXJNLRSA-N	0	3	425.485	2.472	50	30		IEEAHN
Cc1nn(C)cc1C(=O)NCCN(CCN1CCCCCC1)C(=O)c1cn(C)nc1C	ZINC000328591950	569317058	/nfs/dbraw/zinc/31/70/58/569317058.db2.gz	HDVPNKZIISUAHX-UHFFFAOYSA-N	0	3	429.569	2.093	50	30		IEEAHN
CCOC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccnc2)c1C	ZINC000009233070	569513848	/nfs/dbraw/zinc/51/38/48/569513848.db2.gz	FKKYUGJQKCGONX-IBGZPJMESA-N	0	3	440.500	2.343	50	30		IEEAHN
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)oc(=O)n3C)[C@@H]1c1cccnc1	ZINC000013691272	524054846	/nfs/dbraw/zinc/05/48/46/524054846.db2.gz	JBWROLBQKOSEDU-IBGZPJMESA-N	0	3	436.468	2.057	50	30		IEEAHN
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)oc(=O)n3C)[C@H]1c1ccncc1	ZINC000020676233	524055228	/nfs/dbraw/zinc/05/52/28/524055228.db2.gz	UGEYKWIJIMXCAZ-LJQANCHMSA-N	0	3	436.468	2.057	50	30		IEEAHN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)cc1OC	ZINC000102505188	557339558	/nfs/dbraw/zinc/33/95/58/557339558.db2.gz	XMCVEFJSELXDDQ-NHFXJNLRSA-N	0	3	425.485	2.472	50	30		IEEAHN
COc1ccc([C@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCCN(C)C)cc1	ZINC000102748211	557378944	/nfs/dbraw/zinc/37/89/44/557378944.db2.gz	WIPPJOWVTOZNNO-NHFXJNLRSA-N	0	3	426.517	2.419	50	30		IEEAHN
CCOC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)c1C	ZINC000102862612	557403184	/nfs/dbraw/zinc/40/31/84/557403184.db2.gz	FPAWBGGEXJFZQJ-ZMESVYRVSA-N	0	3	440.500	2.187	50	30		IEEAHN
CC1(C)Cc2c(C#N)c(SCC(=O)NCc3ccco3)nc(N3CCNCC3)c2CO1	ZINC000009576704	534943473	/nfs/dbraw/zinc/94/34/73/534943473.db2.gz	OSUIBASFXKOVTE-UHFFFAOYSA-N	0	3	441.557	2.216	50	30		IEEAHN
C=CCn1c2ccccc2n(CC(=O)NC2CCN(Cc3ccccc3)CC2)c(=O)c1=O	ZINC000033268716	556985622	/nfs/dbraw/zinc/98/56/22/556985622.db2.gz	KCCHYBDGDUYRDQ-UHFFFAOYSA-N	0	3	432.524	2.130	50	30		IEEAHN
COc1ccc(C(=O)C2C(=O)C(=O)N(CCCN(C)C)[C@]23c2ccccc2N(C)C3=O)cc1	ZINC000024147678	557139008	/nfs/dbraw/zinc/13/90/08/557139008.db2.gz	MSWCRLNLNLQQRU-RUZDIDTESA-N	0	3	449.507	2.356	50	30		IEEAHN
COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)c1	ZINC000102732945	557372017	/nfs/dbraw/zinc/37/20/17/557372017.db2.gz	VSMIDZVEFSJVQX-MRJHHRETSA-N	0	3	438.480	2.450	50	30		IEEAHN
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)c1C	ZINC000102879626	557407420	/nfs/dbraw/zinc/40/74/20/557407420.db2.gz	YQOVAADMBMHUGR-WENBPLFZSA-N	0	3	440.500	2.187	50	30		IEEAHN
N#CCSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccc4c(c3)OCO4)C(=O)N21	ZINC000002968571	569433171	/nfs/dbraw/zinc/43/31/71/569433171.db2.gz	WYPVAZQEQCFKEX-INIZCTEOSA-N	0	3	447.476	2.337	50	30		IEEAHN
N#CCSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccc4c(c3)OCO4)C(=O)N21	ZINC000002968573	569433179	/nfs/dbraw/zinc/43/31/79/569433179.db2.gz	WYPVAZQEQCFKEX-MRXNPFEDSA-N	0	3	447.476	2.337	50	30		IEEAHN
C=C(C)CN(CC)C[C@H](O)COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-]	ZINC000007989834	569462102	/nfs/dbraw/zinc/46/21/02/569462102.db2.gz	WPLPBFFKHIYBJD-INIZCTEOSA-N	0	3	427.523	2.017	50	30		IEEAHN
CCN(CC)S(=O)(=O)c1ccc(C(C#N)C(=O)Nc2ccccc2C(=O)OC)nc1	ZINC000095455165	520809358	/nfs/dbraw/zinc/80/93/58/520809358.db2.gz	ZMHNVAAWMNZVSS-INIZCTEOSA-N	0	3	430.486	2.145	50	30		IEEAHN
CCN(CC)S(=O)(=O)c1ccc(C(C#N)C(=O)Nc2ccccc2C(=O)OC)nc1	ZINC000095455164	520810400	/nfs/dbraw/zinc/81/04/00/520810400.db2.gz	ZMHNVAAWMNZVSS-MRXNPFEDSA-N	0	3	430.486	2.145	50	30		IEEAHN
COc1ccc(OC)c([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCCN(C)C)c1	ZINC000102735860	557373241	/nfs/dbraw/zinc/37/32/41/557373241.db2.gz	YTJKWDBXXUPMNZ-NHFXJNLRSA-N	0	3	442.516	2.417	50	30		IEEAHN
COC(=O)c1ccc([C@H]2C(C(=O)c3cccc(OC)c3)C(=O)C(=O)N2CCN(C)C)cc1	ZINC000102716140	557375031	/nfs/dbraw/zinc/37/50/31/557375031.db2.gz	HITKLSXATNTMCT-NHFXJNLRSA-N	0	3	438.480	2.465	50	30		IEEAHN
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)c1C	ZINC000103583122	557439525	/nfs/dbraw/zinc/43/95/25/557439525.db2.gz	BKIKDJROLDTUGR-WENBPLFZSA-N	0	3	440.500	2.187	50	30		IEEAHN
O=C(c1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)C1c1ccccc1[N+](=O)[O-]	ZINC000020102536	569333931	/nfs/dbraw/zinc/33/39/31/569333931.db2.gz	OSWNHGHSTIBOEA-IBGZPJMESA-N	0	3	441.440	2.488	50	30		IEEAHN
C#CCOC[C@@H](O)CN(CCCOC)Cc1c(-c2ccccc2)noc1N1CCOCC1	ZINC000036150987	518296785	/nfs/dbraw/zinc/29/67/85/518296785.db2.gz	RJNGKOHNQIMPDN-NRFANRHFSA-N	0	3	443.544	2.027	50	30		IEEAHN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccn2)c(OC)c1	ZINC000102737111	523372248	/nfs/dbraw/zinc/37/22/48/523372248.db2.gz	MSLOUULXIIYXAJ-NHFXJNLRSA-N	0	3	425.485	2.472	50	30		IEEAHN
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@]12c1ccccc1N(C)C2=O	ZINC000024147152	557139063	/nfs/dbraw/zinc/13/90/63/557139063.db2.gz	GBMLRWOSUNHAIZ-XMMPIXPASA-N	0	3	437.471	2.486	50	30		IEEAHN
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)c1C	ZINC000103583110	557439501	/nfs/dbraw/zinc/43/95/01/557439501.db2.gz	BKIKDJROLDTUGR-ZMESVYRVSA-N	0	3	440.500	2.187	50	30		IEEAHN
CCCCCCCCN1C(=O)C(=C(C)NCCC[NH+]2CCN(C)CC2)C(=O)[N-]C1=S	ZINC000104945676	557466325	/nfs/dbraw/zinc/46/63/25/557466325.db2.gz	ZBLDRXJSADRBRK-VHEBQXMUSA-N	0	3	437.654	2.091	50	30		IEEAHN
CCOC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)c1C	ZINC000004039387	562941263	/nfs/dbraw/zinc/94/12/63/562941263.db2.gz	WWGCOWUUSPGSLG-LJQANCHMSA-N	0	3	440.500	2.343	50	30		IEEAHN