smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOC(=O)[C@]1(C(F)(F)F)N=C(N=C(SC)SC)OC(c2ccc(F)cc2)=N1	ZINC000020609215	521351848	/nfs/dbraw/zinc/35/18/48/521351848.db2.gz	MBWBHHKFEIBUPV-OAHLLOKOSA-N	0	0	437.440	3.862	10	30		IHEERN
Cc1nc2ccccc2c(=O)n1/N=C/c1ccc(OC(=O)c2ccc(N(C)C)cc2)cc1	ZINC000003657423	555944494	/nfs/dbraw/zinc/94/44/94/555944494.db2.gz	GOYSZBUKFLQTKO-WGOQTCKBSA-N	0	0	426.476	3.872	10	30		IHEERN
O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1N=NCc1ccncc1	ZINC000009097021	562967033	/nfs/dbraw/zinc/96/70/33/562967033.db2.gz	PNPBLEDSINLCIY-CIAFOILYSA-N	0	0	431.861	3.890	10	30		IHEERN
CC(COC(F)(F)[C@@H](Cl)Br)N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000143385964	569262887	/nfs/dbraw/zinc/26/28/87/569262887.db2.gz	ZRDSXIXCGCXVKW-WTSVEOLSSA-N	0	0	431.577	3.860	10	30		IHEERN
Cc1cc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c(C)n1-c1ccc(C)cc1	ZINC000012569971	526095382	/nfs/dbraw/zinc/09/53/82/526095382.db2.gz	AGHIKNOPOMCEOE-LPYMAVHISA-N	0	0	426.498	3.932	10	30		IHEERN
C=CCNC(=O)N1CCc2nc(N3CCC(C)CC3)nc(Oc3ccc(F)cc3)c2C1	ZINC000037580253	518905365	/nfs/dbraw/zinc/90/53/65/518905365.db2.gz	LOWBINVLBFWWHT-UHFFFAOYSA-N	0	0	425.508	3.898	10	30		IHEERN
CCN(CC)S(=O)(=O)c1ccc(N=NCc2ccc(OC(F)F)cc2)c([N+](=O)[O-])c1	ZINC000012561315	520798844	/nfs/dbraw/zinc/79/88/44/520798844.db2.gz	AWESLHYIVDCDEB-CIAFOILYSA-N	0	0	442.444	3.673	10	30		IHEERN
CC[C@H](C)c1ccc(NC(=O)CSc2nnc(NN=Cc3ccc(O)cc3O)[nH]2)cc1	ZINC000020573302	522034866	/nfs/dbraw/zinc/03/48/66/522034866.db2.gz	IYLRBYRFDUUXPC-YSRRJJCPSA-N	0	0	440.529	3.906	10	30		IHEERN
C=C(C)[C@@H]1CC=C(CN2C[C@H](NC(=O)c3ccccc3-n3cccn3)C[C@H]2C(=O)OC)CC1	ZINC000015006505	556724614	/nfs/dbraw/zinc/72/46/14/556724614.db2.gz	CNSDQVNZRFUPTM-LGVFNWMJSA-N	0	0	448.567	3.521	10	30		IHEERN
COC(=O)c1ccc(-c2c(C#N)c(N)nc(Sc3cccc(C(=O)OC)c3)c2C#N)cc1	ZINC000028568223	563058405	/nfs/dbraw/zinc/05/84/05/563058405.db2.gz	SWTQRNIUHBWCPS-UHFFFAOYSA-N	0	0	444.472	3.799	10	30		IHEERN
C#CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c2ncnc3N)C1	ZINC000096167582	563195218	/nfs/dbraw/zinc/19/52/18/563195218.db2.gz	NAQYQSPFDLXJIK-GOSISDBHSA-N	0	0	438.491	3.665	10	30		IHEERN
CC(N=Nc1ccc(S(=O)(=O)N2CCCCC2)cn1)c1cccc(Br)c1	ZINC000061967704	518452926	/nfs/dbraw/zinc/45/29/26/518452926.db2.gz	GGAVHLXBUXTMJG-STZFKDTASA-N	0	0	437.363	3.855	10	30		IHEERN
CC(C)(C)NC(=S)N/N=C/c1c(Br)cnn1Cc1ccc(Cl)cc1	ZINC000001043103	518754036	/nfs/dbraw/zinc/75/40/36/518754036.db2.gz	QASAFUSVJGSRGD-DJKKODMXSA-N	0	0	428.787	3.944	10	30		IHEERN
O=C(CCN(Cc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NO	ZINC000020665008	526475745	/nfs/dbraw/zinc/47/57/45/526475745.db2.gz	IWWOFORCFAXBKC-UHFFFAOYSA-N	0	0	437.732	3.733	10	30		IHEERN
COCCN=C1Nc2ccccc2N[C@@]12CCCN(C(=O)COc1cccc(Cl)c1)C2	ZINC000097096354	556984372	/nfs/dbraw/zinc/98/43/72/556984372.db2.gz	QZHFBPGSCPGJCL-HSZRJFAPSA-N	0	0	442.947	3.663	10	30		IHEERN
C[C@]1(c2ccc(OC(F)F)cc2)NC(=O)N(N=Cc2c(O)ccc3ccccc32)C1=O	ZINC000002630354	562928816	/nfs/dbraw/zinc/92/88/16/562928816.db2.gz	SQJLJCPOOCTJPX-XZVVGHKBSA-N	0	0	425.391	3.948	10	30		IHEERN
C=CCn1c(=O)c2ccc(C(=O)NCc3ccco3)cc2nc1SCc1ccncc1	ZINC000008661828	569469887	/nfs/dbraw/zinc/46/98/87/569469887.db2.gz	BJVPVAXOOKWNEB-UHFFFAOYSA-N	0	0	432.505	3.793	10	30		IHEERN
C=CCC1(CC=C)CCCN1C(=O)C[C@H]1C(=O)NCCN1Cc1ccc(F)cc1Cl	ZINC000055036659	518690669	/nfs/dbraw/zinc/69/06/69/518690669.db2.gz	RSXAISGLDRSSDS-FQEVSTJZSA-N	0	0	433.955	3.683	10	30		IHEERN
C=CCNC(=O)c1cn(Cc2ccc(C)o2)cc(C(=O)N[C@H]2CCCc3ccccc32)c1=O	ZINC000012134356	518945250	/nfs/dbraw/zinc/94/52/50/518945250.db2.gz	BOQORUKCMSUXKX-QHCPKHFHSA-N	0	0	445.519	3.521	10	30		IHEERN
COC(=O)/C(=N/Nc1ccc(Cl)cc1)Sc1nnc(-c2ccc(OC)cc2)n1C	ZINC000015985519	522740071	/nfs/dbraw/zinc/74/00/71/522740071.db2.gz	RLHIZSJYBDWVEU-QJOMJCCJSA-N	0	0	431.905	3.835	10	30		IHEERN
O=C(/N=C1\N=C2C=CC(Cl)=CN2Cc2ccccc21)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	ZINC000013302159	527661776	/nfs/dbraw/zinc/66/17/76/527661776.db2.gz	YOUZDOSHGXRZHU-NMWGTECJSA-N	0	0	437.799	3.954	10	30		IHEERN
Cc1ccc(/C=N\n2nnc(C(=O)NCc3ccccc3)c2OCc2ccccc2)cc1	ZINC000033338123	556561986	/nfs/dbraw/zinc/56/19/86/556561986.db2.gz	UKDUHSRSDBUKEL-PKAZHMFMSA-N	0	0	425.492	3.978	10	30		IHEERN
C=CCN(CC(=O)N(Cc1ccco1)Cc1ccccc1)S(=O)(=O)Cc1ccccc1	ZINC000035766614	518746107	/nfs/dbraw/zinc/74/61/07/518746107.db2.gz	FVBIKKMRSVTTIG-UHFFFAOYSA-N	0	0	438.549	3.826	10	30		IHEERN
CCOC(=O)/C(=N/Nc1ccc(C)cc1)Sc1nnc(-c2ccc(OC)cc2)n1C	ZINC000001815300	520393551	/nfs/dbraw/zinc/39/35/51/520393551.db2.gz	KGCDZHXZLPRSGN-CLCOLTQESA-N	0	0	425.514	3.880	10	30		IHEERN
O=C1/C(=N\NS(=O)(=O)c2ccccc2)c2ccccc2N1Cc1ccccc1Cl	ZINC000012549388	526947770	/nfs/dbraw/zinc/94/77/70/526947770.db2.gz	YUIJKMZACRTKRI-ATJXCDBQSA-N	0	0	425.897	3.569	10	30		IHEERN
Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(C#C[C@@H](O)c3ccccc3)oc21	ZINC000038412901	527165839	/nfs/dbraw/zinc/16/58/39/527165839.db2.gz	PTNDVDVAJBUVFP-JOCHJYFZSA-N	0	0	446.890	3.800	10	30		IHEERN
O=C(/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21)c1ccc([N+](=O)[O-])o1	ZINC000013302007	527661673	/nfs/dbraw/zinc/66/16/73/527661673.db2.gz	UBQJIMIVRBELKJ-FXBPSFAMSA-N	0	0	427.214	3.795	10	30		IHEERN
C=CCn1c2nnc(SCC(=O)Nc3ccc(Cl)cc3F)n2c2ccccc2c1=O	ZINC000003291794	557126312	/nfs/dbraw/zinc/12/63/12/557126312.db2.gz	ZUZYSXSQFRLFMD-UHFFFAOYSA-N	0	0	443.891	3.754	10	30		IHEERN
C[C@@]12C[C@H](O)[C@@H]3[C@@]4(C)C=CC(=O)C(C)(C)C4C(=O)C(=O)[C@@]3(C)[C@]13O[C@@H]3C[C@H]2c1ccoc1	ZINC000255214236	557300514	/nfs/dbraw/zinc/30/05/14/557300514.db2.gz	GXFXHNQBTKQCGX-SAUZOWKASA-N	0	0	438.520	3.864	10	30	biogenic	IHEERN
CC(N=Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-])c1ccc(O)cc1	ZINC000057400866	518465750	/nfs/dbraw/zinc/46/57/50/518465750.db2.gz	OIJCYVDYFIUWQS-KGENOOAVSA-N	0	0	426.454	3.937	10	30		IHEERN
CCCOc1ccc(NC(=O)[C@@H]2CC(=O)N/C(=N\N=C(/C)c3cccs3)S2)cc1	ZINC000013362183	520397123	/nfs/dbraw/zinc/39/71/23/520397123.db2.gz	PCVLTUGZATZTLU-WQGFDPGOSA-N	0	0	430.555	3.877	10	30		IHEERN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(SC)cc1	ZINC000138090208	520500022	/nfs/dbraw/zinc/50/00/22/520500022.db2.gz	UYCIPTOEAMTISB-OYYNGEPBSA-N	0	0	429.538	3.585	10	30		IHEERN
O=C(/N=C1\N=C2C=CC(Cl)=CN2Cc2ccccc21)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000013302333	527661801	/nfs/dbraw/zinc/66/18/01/527661801.db2.gz	IIPDCLHDJKOWAD-NMWGTECJSA-N	0	0	437.799	3.954	10	30		IHEERN
CCC(C)(C)C(=O)O[C@H]1CC(C)=CC2=CC(=O)[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]21	ZINC000003924896	555951202	/nfs/dbraw/zinc/95/12/02/555951202.db2.gz	NPDFVGFXQSJBAA-DFLOOXAESA-N	0	0	432.557	3.909	10	30		IHEERN
C/C(=N/OCC(=O)O[C@H](C)C(=O)C12CC3CC(CC(C3)C1)C2)c1ccc2c(c1)OCO2	ZINC000038546881	518455804	/nfs/dbraw/zinc/45/58/04/518455804.db2.gz	YGXWQKRDENTFEA-XKNPGNRYSA-N	0	0	427.497	3.873	10	30		IHEERN
CC(N=Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])c1ccc(Cl)s1	ZINC000012578807	518465152	/nfs/dbraw/zinc/46/51/52/518465152.db2.gz	TZDSDWMTIZCCRS-WOJGMQOQSA-N	0	0	428.923	3.930	10	30		IHEERN
CCOC(=O)/C(=N/Nc1ccccc1C)Sc1nnc(-c2ccc(OC)cc2)n1C	ZINC000033345919	520396710	/nfs/dbraw/zinc/39/67/10/520396710.db2.gz	OASQHXIQNUOYIH-CLCOLTQESA-N	0	0	425.514	3.880	10	30		IHEERN
CC(=CC(=O)Nc1cccc([N+](=O)[O-])c1)NN[C@H](O)COc1ccc(Cl)cc1Cl	ZINC000020159605	556993399	/nfs/dbraw/zinc/99/33/99/556993399.db2.gz	KNNNZHFNPGLKCD-NMONLQQWSA-N	0	0	441.271	3.593	10	30		IHEERN
N#Cc1cc(F)ccc1N1CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)CC1=O	ZINC000059285507	563146559	/nfs/dbraw/zinc/14/65/59/563146559.db2.gz	JMATUUQWTDEAAH-UHFFFAOYSA-N	0	0	425.769	3.859	10	30		IHEERN
Cc1cc(C#N)cc(C)c1Nc1ccnc(NC2CCN(c3cccc(C(N)=O)c3)CC2)n1	ZINC000064549146	563155637	/nfs/dbraw/zinc/15/56/37/563155637.db2.gz	JAPBEUUVCDEABS-UHFFFAOYSA-N	0	0	441.539	3.889	10	30		IHEERN
CCc1ccc(C(=O)On2c(=O)c3ccccc3nc2-c2cc(OC)cc(OC)c2)cc1	ZINC000027527651	569263345	/nfs/dbraw/zinc/26/33/45/569263345.db2.gz	WXJPOPRYWNXCSA-UHFFFAOYSA-N	0	0	430.460	3.912	10	30		IHEERN
Cc1cccn2c1nc1c(cc(C#N)/c(=N\C(=O)/C=C\c3ccccc3)n1CC(C)C)c2=O	ZINC000035305764	525467149	/nfs/dbraw/zinc/46/71/49/525467149.db2.gz	RTDDBRAMBAEPEC-DIQKBPNNSA-N	0	0	437.503	3.626	10	30		IHEERN
O=C(CSc1nnc(NN=Cc2ccc(O)cc2)[nH]1)Nc1ccccc1C(F)(F)F	ZINC000020494843	527048793	/nfs/dbraw/zinc/04/87/93/527048793.db2.gz	OGBDYGQRUNVKPT-LSFURLLWSA-N	0	0	436.419	3.706	10	30		IHEERN
Cc1ccc(C=NNc2nnc(SCC(=O)Nc3ccc(Br)cc3C)[nH]2)o1	ZINC000020407296	557013893	/nfs/dbraw/zinc/01/38/93/557013893.db2.gz	ZPSPRRVKIGIFPJ-UFWORHAWSA-N	0	0	449.334	3.954	10	30		IHEERN
C/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2	ZINC000012660924	518572746	/nfs/dbraw/zinc/57/27/46/518572746.db2.gz	MINRNADOXMLHGW-IAYRYLBSSA-N	0	0	448.407	3.868	10	30		IHEERN
C=CCNc1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(Cc2ccccc2)C1=O	ZINC000039729146	518963852	/nfs/dbraw/zinc/96/38/52/518963852.db2.gz	ZPGZCCJPJULESV-GHRIWEEISA-N	0	0	434.546	3.694	10	30		IHEERN
CCc1nc2ccccc2c(=O)n1/N=C/c1ccccc1OC(=O)c1ccc2c(c1)OCO2	ZINC000012318658	522495146	/nfs/dbraw/zinc/49/51/46/522495146.db2.gz	BSPSNRBAVCDDED-VULFUBBASA-N	0	0	441.443	3.789	10	30		IHEERN
Cc1cc(C)c(S(=O)(=O)N=C2C=C(Sc3nc[nH]n3)C(=O)c3ccccc32)cc1C	ZINC000101946800	524313091	/nfs/dbraw/zinc/31/30/91/524313091.db2.gz	VQVNQUVGIDYCOK-KOEQRZSOSA-N	0	0	438.534	3.780	10	30	aggregator	IHEERN
Cn1c2ccc(Br)cc2c2nnc(N=NCc3ccc([N+](=O)[O-])cc3)nc21	ZINC000038167252	527096839	/nfs/dbraw/zinc/09/68/39/527096839.db2.gz	KQONUCZBVABZSY-DJKKODMXSA-N	0	0	426.234	3.633	10	30		IHEERN
COc1ccc(NS(=O)(=O)c2ccc(N=NC(C)c3ccncc3)c([N+](=O)[O-])c2)cc1	ZINC000008686653	562962798	/nfs/dbraw/zinc/96/27/98/562962798.db2.gz	HUWRZLHDLQZXKG-HYARGMPZSA-N	0	0	441.469	3.635	10	30		IHEERN
COc1ccc(NS(=O)(=O)c2ccc3[nH]c(COc4ccc(C#N)cc4)nc3c2)cc1	ZINC000008686310	562962839	/nfs/dbraw/zinc/96/28/39/562962839.db2.gz	JPNMQZBMYPGKDV-UHFFFAOYSA-N	0	0	434.477	3.823	10	30	aggregator	IHEERN
COC(=O)c1cccc(Sc2nc(N)c(C#N)c(-c3ccc4c(c3)OCO4)c2C#N)c1	ZINC000040845188	563107326	/nfs/dbraw/zinc/10/73/26/563107326.db2.gz	MIMVILQFGSZJBR-UHFFFAOYSA-N	0	0	430.445	3.741	10	30		IHEERN
C=CCN1c2cc(C(=O)N3CCC4(CC3)OCCO4)ccc2Sc2ccccc2C1=O	ZINC000003040737	562932098	/nfs/dbraw/zinc/93/20/98/562932098.db2.gz	WLEPRPCNRQRIHD-UHFFFAOYSA-N	0	0	436.533	3.963	10	30		IHEERN
C/C(=N/OCC(=O)O[C@@H](C)C(=O)C12CC3CC(CC(C3)C1)C2)c1ccc2c(c1)OCO2	ZINC000038546878	518454735	/nfs/dbraw/zinc/45/47/35/518454735.db2.gz	YGXWQKRDENTFEA-UHJAJNLMSA-N	0	0	427.497	3.873	10	30		IHEERN
CCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)/C=C\c1ccccc1	ZINC000033710154	521376510	/nfs/dbraw/zinc/37/65/10/521376510.db2.gz	RGTKXTVHCBAGKQ-XJJMBYNTSA-N	0	0	437.503	3.770	10	30		IHEERN
CCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ccccc3C#N)C[C@H]12	ZINC000035871419	521744988	/nfs/dbraw/zinc/74/49/88/521744988.db2.gz	UYHFXHMOWVHRAA-WIYYLYMNSA-N	0	0	428.458	3.581	10	30		IHEERN
COc1cc(OC)c(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1Br	ZINC000035004827	522789043	/nfs/dbraw/zinc/78/90/43/522789043.db2.gz	KSVFHRXBGYBNNV-IUXPMGMMSA-N	0	0	425.195	3.729	10	30		IHEERN
COc1ccc(CN=Nc2nc(-c3cccc(S(=O)(=O)N(C)C)c3)cs2)c(OC)c1	ZINC000033960232	523446941	/nfs/dbraw/zinc/44/69/41/523446941.db2.gz	XVKUAYWPZKYJLD-CIAFOILYSA-N	0	0	446.554	3.524	10	30		IHEERN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OC(C)C	ZINC000019633967	556834021	/nfs/dbraw/zinc/83/40/21/556834021.db2.gz	BCXXITKLCFHEPT-ONTRVFCTSA-N	0	0	441.524	3.650	10	30		IHEERN
COC(=O)c1cccc(Sc2nc(N)c(C#N)c(-c3ccc4c(c3)OCCO4)c2C#N)c1	ZINC000028887166	563068147	/nfs/dbraw/zinc/06/81/47/563068147.db2.gz	UEYXSOSIAVPLOT-UHFFFAOYSA-N	0	0	444.472	3.783	10	30		IHEERN
C[C@]12C(=C(c3ccoc3)C[C@H]1O)C[C@H](O)[C@@H]1[C@@]3(C)C=CC(=O)C(C)(C)C3C(=O)C(=O)[C@]12C	ZINC000096023700	569380388	/nfs/dbraw/zinc/38/03/88/569380388.db2.gz	XXFWAJSCCSMNPP-FTGJQZKBSA-N	0	0	438.520	3.757	10	30	biogenic	IHEERN
CC/N=C1\S/C(=C\c2cn(CC(=O)NCc3ccco3)c3ccccc23)C(=O)N1CC	ZINC000102444021	520207224	/nfs/dbraw/zinc/20/72/24/520207224.db2.gz	BHGYVGCYQCKBRO-YVOCRCSPSA-N	0	0	436.537	3.863	10	30		IHEERN
C[C@@]1(c2ccc(OC(F)F)cc2)NC(=O)N(N=Cc2c(O)ccc3ccccc32)C1=O	ZINC000002630356	525892155	/nfs/dbraw/zinc/89/21/55/525892155.db2.gz	SQJLJCPOOCTJPX-RVRSLOCESA-N	0	0	425.391	3.948	10	30		IHEERN
O=[N+]([O-])c1ccc(Cl)c(C=NN=c2nc(N3CCCCC3)[nH]c(N3CCCCC3)n2)c1	ZINC000020436406	557016421	/nfs/dbraw/zinc/01/64/21/557016421.db2.gz	CLCMJUAVHLCJLF-HYARGMPZSA-N	0	0	444.927	3.860	10	30		IHEERN
C=CCn1c(CNC(=O)Cc2ccc3c(c2)OCO3)nnc1SCc1cccc(C)c1	ZINC000014985107	568827643	/nfs/dbraw/zinc/82/76/43/568827643.db2.gz	MNEOHHFSRCAAKU-UHFFFAOYSA-N	0	0	436.537	3.652	10	30		IHEERN
C=CCC1(CC=C)CCCN1C(=O)C[C@@H]1C(=O)NCCN1Cc1ccc(F)cc1Cl	ZINC000055036657	518690210	/nfs/dbraw/zinc/69/02/10/518690210.db2.gz	RSXAISGLDRSSDS-HXUWFJFHSA-N	0	0	433.955	3.683	10	30		IHEERN
CCCOc1ccc(NC(=O)[C@H]2CC(=O)N/C(=N\N=C(/C)c3cccs3)S2)cc1	ZINC000013362185	520399524	/nfs/dbraw/zinc/39/95/24/520399524.db2.gz	PCVLTUGZATZTLU-YXUUZYBBSA-N	0	0	430.555	3.877	10	30		IHEERN
COCCN(CC(=O)N(Cc1ccco1)Cc1ccccc1)C(=O)Nc1cccc(C#N)c1	ZINC000035766438	523645389	/nfs/dbraw/zinc/64/53/89/523645389.db2.gz	QWXIPRQHTVLQSZ-UHFFFAOYSA-N	0	0	446.507	3.861	10	30		IHEERN
C[C@@H]1CN(Cc2ccc3c(c2)CN(Cc2ccc(C#CC(C)(C)O)cc2)CCO3)C[C@H](C)O1	ZINC000012157638	524999008	/nfs/dbraw/zinc/99/90/08/524999008.db2.gz	ZQCLPGOAHGUENX-SZPZYZBQSA-N	0	0	448.607	3.813	10	30		IHEERN
CC(COC(F)(F)[C@H](Cl)Br)N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000143386364	569262881	/nfs/dbraw/zinc/26/28/81/569262881.db2.gz	ZRDSXIXCGCXVKW-JIURPICXSA-N	0	0	431.577	3.860	10	30		IHEERN
CC[C@@H](C)c1ccc(NC(=O)CSc2nnc(NN=Cc3ccc(O)cc3O)[nH]2)cc1	ZINC000020573300	522425850	/nfs/dbraw/zinc/42/58/50/522425850.db2.gz	IYLRBYRFDUUXPC-XIJPWPHISA-N	0	0	440.529	3.906	10	30		IHEERN
COc1ccc(NS(=O)(=O)c2ccc(N=NC3C[C@H]4CC=C[C@H]34)c([N+](=O)[O-])c2)cc1	ZINC000035404873	524693268	/nfs/dbraw/zinc/69/32/68/524693268.db2.gz	YAALJAKYHXVUNJ-NKXRJVMPSA-N	0	0	428.470	3.768	10	30		IHEERN
C=CCOc1ccc(Br)c(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)c1	ZINC000020161120	519019137	/nfs/dbraw/zinc/01/91/37/519019137.db2.gz	AEMHTWRWMHVRDQ-YBFXNURJSA-N	0	0	429.723	3.980	10	30		IHEERN
COc1ccc(S(=O)(=O)NC2=CC(=Nc3ccc(O)cc3)C(=O)c3ccccc32)cc1	ZINC000096129899	524995647	/nfs/dbraw/zinc/99/56/47/524995647.db2.gz	BQUUTNOUIXDXTN-NJNXFGOHSA-N	0	0	434.473	3.771	10	30		IHEERN
O=C(CSc1n[nH]c(N=NCc2ccccc2O)n1)c1ccc(Br)cc1	ZINC000020494522	527049813	/nfs/dbraw/zinc/04/98/13/527049813.db2.gz	XDOMQHBFENAGEQ-DJKKODMXSA-N	0	0	432.303	3.694	10	30		IHEERN
C/C(=N/OCC(=O)OCC(=O)N(Cc1ccccc1)C(C)(C)C)c1ccc2c(c1)OCO2	ZINC000061969182	518456139	/nfs/dbraw/zinc/45/61/39/518456139.db2.gz	VDYMAVMDXQHVAM-UQQQWYQISA-N	0	0	440.496	3.526	10	30		IHEERN
C=CCN1C(=O)[C@@]2(c3ccccc3-c3oc(N)nc32)C(C(=O)OCC)=C1c1ccccc1	ZINC000020609232	518846024	/nfs/dbraw/zinc/84/60/24/518846024.db2.gz	NAQXXGKLROOLSY-VWLOTQADSA-N	0	0	427.460	3.526	10	30		IHEERN
C=CCNC(=O)c1cn(Cc2ccc(C)o2)cc(C(=O)N[C@@H]2CCCc3ccccc32)c1=O	ZINC000012134350	518946044	/nfs/dbraw/zinc/94/60/44/518946044.db2.gz	BOQORUKCMSUXKX-HSZRJFAPSA-N	0	0	445.519	3.521	10	30		IHEERN
COc1ccc(/C=N\n2nnc(C(=O)NCc3ccccc3)c2OCc2ccccc2)cc1	ZINC000033337965	523461697	/nfs/dbraw/zinc/46/16/97/523461697.db2.gz	LQBSSLSLWZUSLJ-PKAZHMFMSA-N	0	0	441.491	3.678	10	30		IHEERN
COc1ccccc1NC(=S)N/N=C/c1ccc(Sc2ncccn2)c([N+](=O)[O-])c1	ZINC000003303089	524632381	/nfs/dbraw/zinc/63/23/81/524632381.db2.gz	OOLJQXVRYHPSQN-WSDLNYQXSA-N	0	0	440.510	3.865	10	30		IHEERN
COc1ccc(CNC(=O)CSc2n[nH]c(N=NC(C)=CCc3ccccc3)n2)cc1	ZINC000020157445	556993370	/nfs/dbraw/zinc/99/33/70/556993370.db2.gz	DMBLLVNEKRTUIU-CAOMVYFCSA-N	0	0	436.541	3.723	10	30		IHEERN
CC(=O)OCC(C)=C1C(=O)C(=O)C2C(C1=O)[C@H](OC(C)=O)C[C@H]1C(C)(C)CCC[C@]21C	ZINC000086004253	519756077	/nfs/dbraw/zinc/75/60/77/519756077.db2.gz	YWASIXNBVRBKEG-GKYHZYSFSA-N	0	0	432.513	3.614	10	30	biogenic,in-vitro	IHEERN
CC(=CC(=O)Nc1cccc([N+](=O)[O-])c1)NN[C@@H](O)COc1ccc(Cl)cc1Cl	ZINC000020159602	556993435	/nfs/dbraw/zinc/99/34/35/556993435.db2.gz	KNNNZHFNPGLKCD-QPHXDFOYSA-N	0	0	441.271	3.593	10	30		IHEERN
CC(N=Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-])c1cc(O)ccc1O	ZINC000013137145	562985193	/nfs/dbraw/zinc/98/51/93/562985193.db2.gz	KRYPLSSHPYCPNV-FYJGNVAPSA-N	0	0	442.453	3.643	10	30		IHEERN
C=CCn1c2nn(CN3c4ccc([N+](=O)[O-])cc4C[C@H]3C)c(=S)n2c2ccccc2c1=O	ZINC000024654628	519273257	/nfs/dbraw/zinc/27/32/57/519273257.db2.gz	NOSLBIPBFQXPIN-CQSZACIVSA-N	0	0	448.508	3.683	10	30		IHEERN
CC(C)[C@]1(O)O[C@@](O)(c2ccc(F)cc2)[C@]2(c3ccccc3)O[C@@]21C(=O)Nc1ccccc1	ZINC000035801613	519830367	/nfs/dbraw/zinc/83/03/67/519830367.db2.gz	NNEBPPHOMFPLDK-RSYZFUPGSA-N	0	0	449.478	3.649	10	30	in-vitro	IHEERN
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC=CCc1ccccc1[N+](=O)[O-]	ZINC000009137332	520785893	/nfs/dbraw/zinc/78/58/93/520785893.db2.gz	FGKHPBBIBRWETB-MUBRZRMLSA-N	0	0	447.473	3.645	10	30		IHEERN
Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(C#C[C@H](O)c3ccccc3)oc21	ZINC000038412900	527164978	/nfs/dbraw/zinc/16/49/78/527164978.db2.gz	PTNDVDVAJBUVFP-QFIPXVFZSA-N	0	0	446.890	3.800	10	30		IHEERN
COCCN1C(=O)/C(=C\c2cc3c(cc2OC)OCO3)S/C1=N\c1ccc(OC)cc1	ZINC000016266161	556595604	/nfs/dbraw/zinc/59/56/04/556595604.db2.gz	PJEDMAHLYJNDRC-YIUZENNJSA-N	0	0	442.493	3.683	10	30		IHEERN
COc1cc(/C=N\c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cc(OC)c1OC	ZINC000012573052	121199414	/nfs/dbraw/zinc/19/94/14/121199414.db2.gz	JNNMCYAQKLDVFR-HAHDFKILSA-N	0	0	432.542	3.884	10	30		IHEERN
O=c1c(C#Cc2cnc(N3CCCCC3)nc2)c(C2CC2)ccn1N1CCc2ccccc21	ZINC000089209905	132225615	/nfs/dbraw/zinc/22/56/15/132225615.db2.gz	NRGLQHJDCZIMSF-UHFFFAOYSA-N	0	0	437.547	3.732	10	30		IHEERN
C=CCN1C(=O)[C@]2(c3ccccc3-c3oc(N)nc32)C(C(=O)OCc2ccccc2)=C1C	ZINC000020569073	518849247	/nfs/dbraw/zinc/84/92/47/518849247.db2.gz	DCGYYRISHCDZPN-RUZDIDTESA-N	0	0	427.460	3.569	10	30		IHEERN
Cc1ccc(NC(=O)CSc2nnc3n(/N=C/c4ccc(Cl)cc4)cnn23)cc1	ZINC000020367754	525085943	/nfs/dbraw/zinc/08/59/43/525085943.db2.gz	QRHOOAPPALXJFZ-UFFVCSGVSA-N	0	0	425.905	3.501	10	30		IHEERN
COc1cc(CNC(=S)NCc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O	ZINC000003816583	562938581	/nfs/dbraw/zinc/93/85/81/562938581.db2.gz	QGFPXWPVMTWSAE-UHFFFAOYSA-N	0	0	435.615	3.940	10	30	in-vitro	IHEERN
Cc1ccc(NS(=O)(=O)c2ccc(N=NCc3ccncc3)c([N+](=O)[O-])c2)c(C)c1	ZINC000008686650	562962831	/nfs/dbraw/zinc/96/28/31/562962831.db2.gz	GKPBWXGCTCEOME-LPYMAVHISA-N	0	0	425.470	3.853	10	30		IHEERN
C=CCn1c(SCc2nnc3n2c2ccccc2c(=O)n3C)nnc1C1CCCCC1	ZINC000022038298	519248460	/nfs/dbraw/zinc/24/84/60/519248460.db2.gz	PNFYJAKRJOSRHM-UHFFFAOYSA-N	0	0	435.557	3.699	10	30		IHEERN
O=C1Nc2ccc(Br)cc2/C1=N\N=C\c1cc([N+](=O)[O-])ccc1OC(F)F	ZINC000013303096	527089569	/nfs/dbraw/zinc/08/95/69/527089569.db2.gz	CHKNQBLRDMXISP-IFRROFPPSA-N	0	0	439.172	3.734	10	30		IHEERN
O=C(/C(=N/Nc1ccc([N+](=O)[O-])cc1)Sc1nnnn1-c1ccccc1)c1ccccc1	ZINC000013139995	527593084	/nfs/dbraw/zinc/59/30/84/527593084.db2.gz	POKHPRPLADBXNI-ATJXCDBQSA-N	0	0	445.464	3.971	10	30		IHEERN
COc1cc(/C=N/NC(=S)NC(C)C)ccc1OCC(=O)Nc1c(C)cc(C)cc1C	ZINC000008690583	562963246	/nfs/dbraw/zinc/96/32/46/562963246.db2.gz	BUFNFIBEDSOZAM-WYMPLXKRSA-N	0	0	442.585	3.844	10	30		IHEERN
C=CCN1C(=O)[C@]2(c3ccccc3-c3oc(N)nc32)C(C(=O)OCC)=C1c1ccccc1	ZINC000020609233	518849541	/nfs/dbraw/zinc/84/95/41/518849541.db2.gz	NAQXXGKLROOLSY-RUZDIDTESA-N	0	0	427.460	3.526	10	30		IHEERN
C=CCNC(=O)c1cn(C2CCCC2)cc(C(=O)N2CCC(c3ccccc3)CC2)c1=O	ZINC000012450382	518943126	/nfs/dbraw/zinc/94/31/26/518943126.db2.gz	PUDRNCHBSIUGDU-UHFFFAOYSA-N	0	0	433.552	3.899	10	30		IHEERN
CCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ccccc3C#N)C[C@H]12	ZINC000035871420	521747098	/nfs/dbraw/zinc/74/70/98/521747098.db2.gz	UYHFXHMOWVHRAA-GHTZIAJQSA-N	0	0	428.458	3.581	10	30		IHEERN
COc1ccc(/C(=N/OC(C)=O)C2CCN(C(=O)OCc3ccccc3)CC2)c(O)c1	ZINC000065743262	523358370	/nfs/dbraw/zinc/35/83/70/523358370.db2.gz	PMFQQZXEPFQLSD-ZNTNEXAZSA-N	0	0	426.469	3.717	10	30	in-vitro	IHEERN
CC(=O)OCC(C)=C1C(=O)C(=O)C2C(C1=O)[C@H](OC(C)=O)C[C@H]1C(C)(C)CCC[C@]21C	ZINC000156754998	557056015	/nfs/dbraw/zinc/05/60/15/557056015.db2.gz	YWASIXNBVRBKEG-MUNUTPGCSA-N	0	0	432.513	3.614	10	30	biogenic	IHEERN
CCC(C)(C)C(=O)O[C@H]1CC(C)=CC2=CC(=O)[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21	ZINC000105572522	568905436	/nfs/dbraw/zinc/90/54/36/568905436.db2.gz	NPDFVGFXQSJBAA-ZBDDBYLNSA-N	0	0	432.557	3.909	10	30		IHEERN
C=CCN1C(=O)[C@@]2(c3ccccc3-c3oc(N)nc32)C(C(=O)OCc2ccccc2)=C1C	ZINC000020569072	518845956	/nfs/dbraw/zinc/84/59/56/518845956.db2.gz	DCGYYRISHCDZPN-VWLOTQADSA-N	0	0	427.460	3.569	10	30		IHEERN
CCOC(=O)[C@@]1(C(F)(F)F)N=C(N=C(SC)SC)OC(c2ccc(F)cc2)=N1	ZINC000020609214	521178610	/nfs/dbraw/zinc/17/86/10/521178610.db2.gz	MBWBHHKFEIBUPV-HNNXBMFYSA-N	0	0	437.440	3.862	10	30		IHEERN
CC(C)=CCCC(C)C=CN=Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]	ZINC000012500096	519403439	/nfs/dbraw/zinc/40/34/39/519403439.db2.gz	BWTBDHWPJGEMKK-IEUAYOPESA-N	0	0	436.534	3.706	10	30		IHEERN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1c(F)cccc1Cl	ZINC000020028939	520500358	/nfs/dbraw/zinc/50/03/58/520500358.db2.gz	LCDCXQRBGZMGFG-PYFOHURJSA-N	0	0	435.879	3.655	10	30		IHEERN
CCOC(=O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@@H]4C3=O)C53CC3)o2)c1	ZINC000009028361	521533627	/nfs/dbraw/zinc/53/36/27/521533627.db2.gz	CRJYRHAZWRGJTN-IZRRWHIJSA-N	0	0	430.460	3.654	10	30		IHEERN
COc1ccc(Nc2oc(/C=C3\SC(=S)N(C[C@@H]4CCCO4)C3=O)nc2C#N)cc1	ZINC000033777709	524721858	/nfs/dbraw/zinc/72/18/58/524721858.db2.gz	DXPHGFRWZPLPDG-CIKBWMHTSA-N	0	0	442.522	3.679	10	30		IHEERN
CCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ccccc3C#N)C[C@@H]12	ZINC000169679221	568990802	/nfs/dbraw/zinc/99/08/02/568990802.db2.gz	UYHFXHMOWVHRAA-RXVVDRJESA-N	0	0	428.458	3.581	10	30		IHEERN
COc1cc(/C=N\c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)ccc1OC(C)=O	ZINC000012573074	522009373	/nfs/dbraw/zinc/00/93/73/522009373.db2.gz	OCDWNAIAEAKNIA-HAHDFKILSA-N	0	0	430.526	3.792	10	30		IHEERN
Cc1ccc(S(=O)(=O)OCC2CCC(OS(=O)(=O)c3ccc(C)cc3)CC2)cc1	ZINC000097943398	525621628	/nfs/dbraw/zinc/62/16/28/525621628.db2.gz	SXWIMWVSNNGQEJ-UHFFFAOYSA-N	0	0	438.567	3.973	10	30		IHEERN
CCCCOC(=O)C(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	ZINC000004213352	555976402	/nfs/dbraw/zinc/97/64/02/555976402.db2.gz	XWTIDFOGTCVGQB-FHIVUSPVSA-N	0	0	446.559	3.988	10	30	in-man	IHEERN
C=CC/N=c1\scc(-c2ccccc2F)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2	ZINC000012660932	518684665	/nfs/dbraw/zinc/68/46/65/518684665.db2.gz	CBSJWEBXIINGHG-HFWZIYBRSA-N	0	0	426.429	3.962	10	30		IHEERN
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2Cc2ccco2)cc1	ZINC000100446374	522172048	/nfs/dbraw/zinc/17/20/48/522172048.db2.gz	KHIGIYZMCTUXBY-AGGMBTAESA-N	0	0	447.443	3.697	10	30		IHEERN
CCN(Cc1ccccc1)C(=O)c1ccccc1NC(=O)Cn1c(C)cc(C)c(C#N)c1=O	ZINC000033048857	556745497	/nfs/dbraw/zinc/74/54/97/556745497.db2.gz	PWGWDWGVSMDVNW-UHFFFAOYSA-N	0	0	442.519	3.638	10	30		IHEERN
CCN(Cc1ccccc1)c1ccc(/C=N/NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1	ZINC000008687884	562963102	/nfs/dbraw/zinc/96/31/02/562963102.db2.gz	MTDUNNNMQVLSSY-XQNSMLJCSA-N	0	0	438.509	3.934	10	30		IHEERN
C#CC(=O)N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c2ncnc3N)C1	ZINC000096167581	563195238	/nfs/dbraw/zinc/19/52/38/563195238.db2.gz	NAQYQSPFDLXJIK-SFHVURJKSA-N	0	0	438.491	3.665	10	30		IHEERN
CCCCCCCCn1c(N=NC(C)c2ccc(OC)cc2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000102405384	520049106	/nfs/dbraw/zinc/04/91/06/520049106.db2.gz	DUERPBQCRSGWFP-QQXSKIMKSA-N	0	0	440.548	3.629	10	30		IHEERN
COc1cc(/C=N\N2CCN(Cc3ccc(C)cc3C)CC2)cc(Br)c1O	ZINC000015745834	556547885	/nfs/dbraw/zinc/54/78/85/556547885.db2.gz	HFAPFPNJQWWPFE-QRVIBDJDSA-N	0	0	432.362	3.932	10	30		IHEERN
Cc1cc(=O)[nH]c(NN=CC2=C(N3CCOCC3)C(=Cc3ccc(Cl)cc3)CC2)n1	ZINC000032704160	563084341	/nfs/dbraw/zinc/08/43/41/563084341.db2.gz	LAJFUWIFBNQJGS-ZXABZMOOSA-N	0	0	425.920	3.593	10	30		IHEERN
CC(=O)O[C@]1(C(C)=O)CC[C@@]2(F)[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	ZINC000071789544	519758129	/nfs/dbraw/zinc/75/81/29/519758129.db2.gz	RMZVQABSCJGQRV-OIKLWLCISA-N	0	0	436.495	3.586	10	30		IHEERN
CC(C)[C@@]1(O)O[C@@](O)(c2ccc(F)cc2)[C@]2(c3ccccc3)O[C@@]21C(=O)Nc1ccccc1	ZINC000035801612	519808934	/nfs/dbraw/zinc/80/89/34/519808934.db2.gz	NNEBPPHOMFPLDK-ZJSPYRCASA-N	0	0	449.478	3.649	10	30	in-vitro	IHEERN
COc1ccc(NS(=O)(=O)c2ccc(N=NC3C[C@@H]4CC=C[C@H]34)c([N+](=O)[O-])c2)cc1	ZINC000035404876	524693078	/nfs/dbraw/zinc/69/30/78/524693078.db2.gz	YAALJAKYHXVUNJ-LQEZZVNLSA-N	0	0	428.470	3.768	10	30		IHEERN
Cc1nnc(SCC(=O)Nc2ccc(Br)cc2)n1/N=C/c1ccc(O)cc1	ZINC000027525661	526381710	/nfs/dbraw/zinc/38/17/10/526381710.db2.gz	ZEVUILNUJAFKMX-KEBDBYFISA-N	0	0	446.330	3.668	10	30		IHEERN
N#CCCCN1CCN(C(=O)c2ccc(-c3n[nH]c4c3COc3ccccc3-4)cc2)CC1	ZINC000023333191	557346958	/nfs/dbraw/zinc/34/69/58/557346958.db2.gz	COXQTZYKFQGUBO-UHFFFAOYSA-N	0	0	427.508	3.698	10	30		IHEERN
C=CCNC(=O)c1ccc(Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cn2)cc1	ZINC000065320237	518937406	/nfs/dbraw/zinc/93/74/06/518937406.db2.gz	KSERGJHHKXAVAN-UHFFFAOYSA-N	0	0	427.457	3.730	10	30		IHEERN
CCCOc1ccc([C@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc1	ZINC000013482647	520432848	/nfs/dbraw/zinc/43/28/48/520432848.db2.gz	DJXNIOUBZDVSAN-ZKYUUJBMSA-N	0	0	441.524	3.652	10	30		IHEERN
CCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ccccc3C#N)C[C@@H]12	ZINC000169679220	568990873	/nfs/dbraw/zinc/99/08/73/568990873.db2.gz	UYHFXHMOWVHRAA-NQIIRXRSSA-N	0	0	428.458	3.581	10	30		IHEERN
O=C(CSc1n[nH]c(N=NC2CCCCC2)n1)NCc1ccc(C(F)(F)F)cc1	ZINC000020457874	527049388	/nfs/dbraw/zinc/04/93/88/527049388.db2.gz	CCFLRTBLCMGCNW-UHFFFAOYSA-N	0	0	426.468	3.964	10	30		IHEERN
Cc1ccc(S(=O)(=O)OCc2cccc(COS(=O)(=O)c3ccc(C)cc3)n2)cc1	ZINC000109083964	557344489	/nfs/dbraw/zinc/34/44/89/557344489.db2.gz	KCJWMIHVOLGTPP-UHFFFAOYSA-N	0	0	447.534	3.509	10	30		IHEERN
COC(=O)/C(=N/Nc1ccccc1Cl)Sc1nnc(-c2ccc(OC)cc2)n1C	ZINC000033350399	522741018	/nfs/dbraw/zinc/74/10/18/522741018.db2.gz	JEXYSFCDXCZSPP-QJOMJCCJSA-N	0	0	431.905	3.835	10	30		IHEERN
COc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(I)o3)S2)cc1	ZINC000033323206	523470610	/nfs/dbraw/zinc/47/06/10/523470610.db2.gz	HANWMCJORHHSML-XYOKQWHBSA-N	0	0	426.235	3.784	10	30		IHEERN
C=CCNC(=O)N1CCc2nc(N(C)Cc3ccccc3)nc(N3CCC(C)CC3)c2C1	ZINC000034679158	555798358	/nfs/dbraw/zinc/79/83/58/555798358.db2.gz	IGDJXMUCRUWYGF-UHFFFAOYSA-N	0	0	434.588	3.603	10	30		IHEERN
COCCN=C1Nc2ccccc2N[C@]12CCCN(C(=O)COc1cccc(Cl)c1)C2	ZINC000097096357	556984260	/nfs/dbraw/zinc/98/42/60/556984260.db2.gz	QZHFBPGSCPGJCL-QHCPKHFHSA-N	0	0	442.947	3.663	10	30		IHEERN