smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCCCCCCCCCCCCCCC[C@H]1CC(=O)c2c(O)c(C)c([O-])c(C)c2O1	ZINC000095911871	291402676	/nfs/dbraw/zinc/40/26/76/291402676.db2.gz	BHWYIGCAPQMCPS-QHCPKHFHSA-N	-1	3	446.672	8.310	1	30	biogenic,in-vitro	IKEFHM
CCc1cc(OCc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)c2cc(C#N)ccc2n1	ZINC000000586068	562918244	/nfs/dbraw/zinc/91/82/44/562918244.db2.gz	IGGLDYAOSSEPJI-UHFFFAOYSA-N	-1	3	432.487	5.095	1	30		IKEFHM
CCc1cc(OCc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)c2cc(C#N)ccc2n1	ZINC000000586068	562918246	/nfs/dbraw/zinc/91/82/46/562918246.db2.gz	IGGLDYAOSSEPJI-UHFFFAOYSA-N	-1	3	432.487	5.095	1	30		IKEFHM
COc1cc(CC[C@@H](Cc2ccccc2)OC(=S)[N-]CCc2ccccc2)ccc1O	ZINC000013489517	562989857	/nfs/dbraw/zinc/98/98/57/562989857.db2.gz	DWRJLIFHCSPSNJ-QHCPKHFHSA-N	-1	3	435.589	5.490	1	30		IKEFHM
CCCCCCCc1cc(O)cc(OC(=O)c2c(O)cc([O-])cc2CCCCCCC)c1	ZINC000014243074	563014440	/nfs/dbraw/zinc/01/44/40/563014440.db2.gz	FJYOXVSNSKDASL-UHFFFAOYSA-N	-1	3	442.596	7.048	1	30		IKEFHM
CCCCCCCCc1csc(Nc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)n1	ZINC000034801599	563087431	/nfs/dbraw/zinc/08/74/31/563087431.db2.gz	KETXQKATKDHLAH-UHFFFAOYSA-N	-1	3	443.638	6.591	1	30		IKEFHM
CCCCCCCCc1c([O-])c2c(=O)c(OC)c(OC)cc-2oc1-c1ccc(O)c(O)c1	ZINC000036222835	563092225	/nfs/dbraw/zinc/09/22/25/563092225.db2.gz	FVIZKUBRULQSFX-UHFFFAOYSA-N	-1	3	442.508	5.497	1	30		IKEFHM
CC(=O)N1c2cccc([O-])c2N=C2CC(C)(C)CC(=O)C2[C@H]1c1cn(C)c2ccccc12	ZINC000040395277	563100763	/nfs/dbraw/zinc/10/07/63/563100763.db2.gz	KYNVPAHCUCUILX-RUZDIDTESA-N	-1	3	429.520	5.047	1	30		IKEFHM
CCCCCCCCCCCCCCCCCc1cccc(O)c1[N-]S(C)(=O)=O	ZINC000043422594	563120338	/nfs/dbraw/zinc/12/03/38/563120338.db2.gz	YBTZLNYPRHWTJJ-UHFFFAOYSA-N	-1	3	425.679	7.178	1	30		IKEFHM
CCCCC[C@H](C)N=C(Nc1ccc(C#N)cc1[O-])Nc1ccccc1Br	ZINC000045334475	563131052	/nfs/dbraw/zinc/13/10/52/563131052.db2.gz	LDBMZEKROLMXBW-HNNXBMFYSA-N	-1	3	429.362	5.875	1	30		IKEFHM
Cc1cc(Br)cc(C)c1Oc1ccc([N+](=O)[O-])c([N-]c2ccc(C#N)cc2)n1	ZINC000066259459	563160507	/nfs/dbraw/zinc/16/05/07/563160507.db2.gz	LSOCOKQOCNACGR-UHFFFAOYSA-N	-1	3	439.269	5.777	1	30		IKEFHM
C[C@H](CS(=O)(=O)c1cccc(/N=C/c2c([O-])ccc3ccccc32)c1)c1ccccc1	ZINC000095574454	563185359	/nfs/dbraw/zinc/18/53/59/563185359.db2.gz	JQUPAGPZNSFDNI-IPISDEMTSA-N	-1	3	429.541	5.873	1	30		IKEFHM
C=CCOc1ccc(CN2CCC(CCOc3ccccc3)(C(=O)[O-])CC2)cc1Cl	ZINC000095665432	563194327	/nfs/dbraw/zinc/19/43/27/563194327.db2.gz	IKLBDOANSOESEV-UHFFFAOYSA-N	-1	3	429.944	5.041	1	30		IKEFHM
CC(C)c1cc(C(C)C)c(S(=O)(=O)[N-]c2ccc(/C=C/C(=O)NO)cc2)cc1C(C)C	ZINC000026720748	563035672	/nfs/dbraw/zinc/03/56/72/563035672.db2.gz	OZMQFVDHUFFRTA-FMIVXFBMSA-N	-1	3	444.597	5.376	1	30		IKEFHM
O=C(CCCC1=C([O-])C(=Cc2cccs2)SC1=S)Nc1nc2ccccc2s1	ZINC000028117245	563051043	/nfs/dbraw/zinc/05/10/43/563051043.db2.gz	LZMSLWXRGOSJFX-YYTPVVGHSA-N	-1	3	444.628	5.767	1	30		IKEFHM
CC(C)=CC[C@H](OC(=O)c1ccc2ccccc2c1)C1=CC(=O)c2c(O)ccc([O-])c2C1=O	ZINC000028770204	563064415	/nfs/dbraw/zinc/06/44/15/563064415.db2.gz	HBPDRSMVJOWMOP-QHCPKHFHSA-N	-1	3	442.467	5.138	1	30		IKEFHM
CC(C)=CC[C@H](OC(=O)c1ccc2ccccc2c1)C1=CC(=O)c2c([O-])ccc(O)c2C1=O	ZINC000028770204	563064416	/nfs/dbraw/zinc/06/44/16/563064416.db2.gz	HBPDRSMVJOWMOP-QHCPKHFHSA-N	-1	3	442.467	5.138	1	30		IKEFHM
COc1cc(OC)c(C2CCN(C)CC2)c([O-])c1C(=O)/C=C/c1ccc(C(F)(F)F)cc1	ZINC000028871229	563067522	/nfs/dbraw/zinc/06/75/22/563067522.db2.gz	UQSSMJOJBRVAJZ-RMKNXTFCSA-N	-1	3	449.469	5.134	1	30		IKEFHM
O=C([N-]C(=O)c1c(F)cccc1F)Nc1ccc(SC(F)(F)C(F)F)cc1F	ZINC000031500110	563083409	/nfs/dbraw/zinc/08/34/09/563083409.db2.gz	SDSFABVXJWUJDT-UHFFFAOYSA-N	-1	3	426.313	5.016	1	30		IKEFHM
CCN1Cc2c([n-]c(=O)c(C#N)c2-c2ccc(Cl)cc2)C(=Cc2ccc(Cl)cc2)C1	ZINC000031905175	563083763	/nfs/dbraw/zinc/08/37/63/563083763.db2.gz	AFARXCRPCNOSDQ-GZTJUZNOSA-N	-1	3	436.342	6.009	1	30		IKEFHM
N#Cc1cc2c([O-])c(-c3cccc(-c4csc5ccccc54)c3)c(=O)[nH]c2cc1Cl	ZINC000036185242	563091789	/nfs/dbraw/zinc/09/17/89/563091789.db2.gz	JOCNNZDTMZKTMR-UHFFFAOYSA-N	-1	3	428.900	6.720	1	30		IKEFHM
N#Cc1cc2c(=O)c(-c3cccc(-c4csc5ccccc54)c3)c([O-])[nH]c2cc1Cl	ZINC000036185242	563091790	/nfs/dbraw/zinc/09/17/90/563091790.db2.gz	JOCNNZDTMZKTMR-UHFFFAOYSA-N	-1	3	428.900	6.720	1	30		IKEFHM
CCCCCCCCOc1c(OC)cc2oc(-c3ccc(O)c(O)c3)cc([O-])c-2c1=O	ZINC000036241687	563092297	/nfs/dbraw/zinc/09/22/97/563092297.db2.gz	OUYQJEBJDOVDIU-UHFFFAOYSA-N	-1	3	428.481	5.325	1	30		IKEFHM
CCCCCCCC/C=C/CCCCCCCC(=O)Nc1c([O-])cc(OC)cc1OC	ZINC000036349553	563093204	/nfs/dbraw/zinc/09/32/04/563093204.db2.gz	UCKSZWKYQQCGAI-VAWYXSNFSA-N	-1	3	433.633	7.385	1	30		IKEFHM
CCCCCCCCn1nnc(CS(=O)(=O)[N-]c2c(C(C)C)cccc2C(C)C)n1	ZINC000036349880	563093234	/nfs/dbraw/zinc/09/32/34/563093234.db2.gz	PUGVRUPEJJLDPB-UHFFFAOYSA-N	-1	3	435.638	5.222	1	30		IKEFHM
Cc1c(O)c([O-])cc2c1C(=O)C=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@@H](C)C(=O)C[C@]3(C)CC[C@]12C	ZINC000038800324	563098255	/nfs/dbraw/zinc/09/82/55/563098255.db2.gz	DONGTFGGMDGRAV-ZLPWHUKASA-N	-1	3	436.592	6.008	1	30	biogenic,in-vitro	IKEFHM
CC(=O)N1c2cccc([O-])c2N=C2CC(C)(C)CC(=O)C2[C@@H]1c1cn(C)c2ccccc12	ZINC000040395276	563100713	/nfs/dbraw/zinc/10/07/13/563100713.db2.gz	KYNVPAHCUCUILX-VWLOTQADSA-N	-1	3	429.520	5.047	1	30		IKEFHM
[O-]c1c(O)ccc(/C(Cc2ccc(Cl)cc2)=N\c2ccc(Br)cc2)c1O	ZINC000049034400	563136145	/nfs/dbraw/zinc/13/61/45/563136145.db2.gz	UDUIDJKQJSDTOA-QJOMJCCJSA-N	-1	3	432.701	5.583	1	30		IKEFHM
COc1cc(/C=C/C(=O)c2ccc(N)c(-c3ccc(F)cc3)c2)cc(Br)c1[O-]	ZINC000073198326	563170006	/nfs/dbraw/zinc/17/00/06/563170006.db2.gz	LRAPGTFWAPOSNQ-XNWCZRBMSA-N	-1	3	442.284	5.448	1	30		IKEFHM
C=C1CCCC(C)(C)[C@H]1Cc1c([O-])c2c(=O)cc(-c3ccc(O)c(O)c3)oc2cc1OC	ZINC000014825117	291394623	/nfs/dbraw/zinc/39/46/23/291394623.db2.gz	ROCKAKPPZWGROR-KRWDZBQOSA-N	-1	3	436.504	5.510	1	30	biogenic,in-vitro	IKEFHM
CCCCCCCCCCCc1c([O-])cc(O)c2c1O[C@H](c1ccc(O)cc1)CC2=O	ZINC000014970994	563016522	/nfs/dbraw/zinc/01/65/22/563016522.db2.gz	MQGTUCCMXKRAMD-DEOSSOPVSA-N	-1	3	426.553	6.583	1	30	in-vivo	IKEFHM
CC(C)=CC[C@@H](OC(=O)c1cccc2ccccc21)C1=CC(=O)c2c(O)ccc([O-])c2C1=O	ZINC000028770211	563064384	/nfs/dbraw/zinc/06/43/84/563064384.db2.gz	ZKUXIJOLDAMZEV-HSZRJFAPSA-N	-1	3	442.467	5.138	1	30		IKEFHM
CC(C)=CC[C@@H](OC(=O)c1cccc2ccccc21)C1=CC(=O)c2c([O-])ccc(O)c2C1=O	ZINC000028770211	563064386	/nfs/dbraw/zinc/06/43/86/563064386.db2.gz	ZKUXIJOLDAMZEV-HSZRJFAPSA-N	-1	3	442.467	5.138	1	30		IKEFHM
CCCCCCCCCCc1cc2cc([C@@H](C)N([O-])C(=O)CCCC(=O)OC)ccc2o1	ZINC000036241743	563092326	/nfs/dbraw/zinc/09/23/26/563092326.db2.gz	QNVZXMPQRYPJPM-HXUWFJFHSA-N	-1	3	445.600	6.738	1	30		IKEFHM
CCCCCCCCC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc([O-])c2C1=O	ZINC000042764709	563115684	/nfs/dbraw/zinc/11/56/84/563115684.db2.gz	JJGDKTAGFXWBCS-OAQYLSRUSA-N	-1	3	428.525	5.422	1	30		IKEFHM
CCCCCCCCC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c([O-])ccc(O)c2C1=O	ZINC000042764709	563115685	/nfs/dbraw/zinc/11/56/85/563115685.db2.gz	JJGDKTAGFXWBCS-OAQYLSRUSA-N	-1	3	428.525	5.422	1	30		IKEFHM
CCCCCCCCN1CCc2c1c(NC(=O)C(C)(C)C)c(C)c(Cc1nnn[n-]1)c2C	ZINC000042875508	563115803	/nfs/dbraw/zinc/11/58/03/563115803.db2.gz	VOLIANOPMZYRIU-UHFFFAOYSA-N	-1	3	440.636	5.115	1	30		IKEFHM
CCCCCCCCN1CCc2c1c(NC(=O)C(C)(C)C)c(C)c(Cc1nn[n-]n1)c2C	ZINC000042875508	563115804	/nfs/dbraw/zinc/11/58/04/563115804.db2.gz	VOLIANOPMZYRIU-UHFFFAOYSA-N	-1	3	440.636	5.115	1	30		IKEFHM
[O-]c1ccc(Br)cc1CN=Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1	ZINC000045319786	563130103	/nfs/dbraw/zinc/13/01/03/563130103.db2.gz	XNQDZSZLXRFJKH-IFRROFPPSA-N	-1	3	443.153	6.031	1	30		IKEFHM
C[C@H](CCCCC(=O)N(C)[O-])[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C	ZINC000049807950	563140244	/nfs/dbraw/zinc/14/02/44/563140244.db2.gz	QFDPBMPFECRBTF-HSCCXWHYSA-N	-1	3	433.633	5.005	1	30		IKEFHM
O=C(/C(=C\c1ccc([O-])cc1)SCc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1	ZINC000064510228	563154000	/nfs/dbraw/zinc/15/40/00/563154000.db2.gz	VVTCQLGJVBMJCO-CIAFOILYSA-N	-1	3	449.786	7.510	1	30		IKEFHM
[O-]c1ccc(Br)cc1/C=N/c1ccc(NC(=S)Nc2ccccc2)cc1	ZINC000072179500	563166568	/nfs/dbraw/zinc/16/65/68/563166568.db2.gz	WISCENXSHBFXJG-LPYMAVHISA-N	-1	3	426.339	5.714	1	30		IKEFHM
C/C(=N/[O-])c1ccc(OCC(=O)Nc2ccc(C(=O)/C=C/c3ccc(Cl)cc3)cc2)cc1	ZINC000082154617	563173520	/nfs/dbraw/zinc/17/35/20/563173520.db2.gz	AMYHZSATTSRUIH-UYHLBXKLSA-N	-1	3	448.906	5.452	1	30		IKEFHM
C[C@@H](NS(=O)(=O)c1ccccc1/N=C/c1c([O-])ccc2ccccc21)c1ccccc1	ZINC000095573403	563185027	/nfs/dbraw/zinc/18/50/27/563185027.db2.gz	KMAJKSFQPZXKBL-WNIQNGNASA-N	-1	3	430.529	5.336	1	30		IKEFHM
O=C1N2CCC[C@@H]2c2c(N=Cc3ccc(Cl)cc3)nc(=S)[n-]c2N1c1ccccc1	ZINC000096935388	563199493	/nfs/dbraw/zinc/19/94/93/563199493.db2.gz	MMNWJFPGUDIIQR-ZRWQFTNJSA-N	-1	3	435.940	5.952	1	30		IKEFHM
CC(C)C1=CC2=CC=C3C(C)(C)C[C@@H](OC(=O)c4ccc([O-])cc4)C[C@]3(C)C2C(=O)C1=O	ZINC000085967755	291397034	/nfs/dbraw/zinc/39/70/34/291397034.db2.gz	SYLIIAGUDJOQLG-WINIVTDRSA-N	-1	3	434.532	5.588	1	30	biogenic,in-vitro	IKEFHM
O=C(Nc1ccccc1)Nc1ccccc1/C(CN1CCC(Cc2ccccc2)CC1)=N\[O-]	ZINC000013475881	562988947	/nfs/dbraw/zinc/98/89/47/562988947.db2.gz	PRCGTEJLLDMJQM-BXVZCJGGSA-N	-1	3	442.563	5.464	1	30		IKEFHM
Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cccc(O)c1[O-]	ZINC000013555554	562993132	/nfs/dbraw/zinc/99/31/32/562993132.db2.gz	FAVQXHGBDVDUFM-KRWDZBQOSA-N	-1	3	427.287	5.621	1	30		IKEFHM
CCc1cc(OCc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)c2c(C#N)cccc2n1	ZINC000013728663	563001519	/nfs/dbraw/zinc/00/15/19/563001519.db2.gz	GTKWUYYSYAHRHC-UHFFFAOYSA-N	-1	3	432.487	5.095	1	30		IKEFHM
CCc1cc(OCc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)c2c(C#N)cccc2n1	ZINC000013728663	563001521	/nfs/dbraw/zinc/00/15/21/563001521.db2.gz	GTKWUYYSYAHRHC-UHFFFAOYSA-N	-1	3	432.487	5.095	1	30		IKEFHM
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#Cc5ccccc5[O-])CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000013760848	563004983	/nfs/dbraw/zinc/00/49/83/563004983.db2.gz	YBAXKRDKUFOWOO-YYGHPHHLSA-N	-1	3	434.620	5.723	1	30		IKEFHM
CC(C)=CC[C@H](OC(=O)c1cccc2ccccc21)C1=CC(=O)c2c(O)ccc([O-])c2C1=O	ZINC000028770213	563064373	/nfs/dbraw/zinc/06/43/73/563064373.db2.gz	ZKUXIJOLDAMZEV-QHCPKHFHSA-N	-1	3	442.467	5.138	1	30		IKEFHM
CC(C)=CC[C@H](OC(=O)c1cccc2ccccc21)C1=CC(=O)c2c([O-])ccc(O)c2C1=O	ZINC000028770213	563064374	/nfs/dbraw/zinc/06/43/74/563064374.db2.gz	ZKUXIJOLDAMZEV-QHCPKHFHSA-N	-1	3	442.467	5.138	1	30		IKEFHM
CC(C)=CC[C@@H](OC(=O)c1ccc2ccccc2c1)C1=CC(=O)c2c(O)ccc([O-])c2C1=O	ZINC000028770202	563064441	/nfs/dbraw/zinc/06/44/41/563064441.db2.gz	HBPDRSMVJOWMOP-HSZRJFAPSA-N	-1	3	442.467	5.138	1	30		IKEFHM
CC(C)=CC[C@@H](OC(=O)c1ccc2ccccc2c1)C1=CC(=O)c2c([O-])ccc(O)c2C1=O	ZINC000028770202	563064442	/nfs/dbraw/zinc/06/44/42/563064442.db2.gz	HBPDRSMVJOWMOP-HSZRJFAPSA-N	-1	3	442.467	5.138	1	30		IKEFHM
O=C(CCCCC[C@@H](Oc1cccc(Oc2ccccc2)c1)C(=O)Nc1ccccc1)N[O-]	ZINC000028956723	563070346	/nfs/dbraw/zinc/07/03/46/563070346.db2.gz	HQMBYRWCDRBKCM-XMMPIXPASA-N	-1	3	448.519	5.321	1	30		IKEFHM
CCCCCCCCOc1c(Cl)cc(C[NH2+]CCCP(=O)([O-])[O-])cc1Cl	ZINC000036178262	563091562	/nfs/dbraw/zinc/09/15/62/563091562.db2.gz	VEAJEWXYGKUGPH-UHFFFAOYSA-N	-1	3	426.321	5.390	1	30		IKEFHM
CCCCCCCCOc1c(OC)c(OC)cc2oc(-c3ccc([O-])c(O)c3)cc(=O)c21	ZINC000036241702	563092321	/nfs/dbraw/zinc/09/23/21/563092321.db2.gz	XMWQJFIMOHYPJG-UHFFFAOYSA-N	-1	3	442.508	5.628	1	30		IKEFHM
CCCCCCCCSC(=O)CS(=O)(=O)[N-]c1c(C(C)C)cccc1C(C)C	ZINC000036349853	563093163	/nfs/dbraw/zinc/09/31/63/563093163.db2.gz	MAXQEUFRGOYXCR-UHFFFAOYSA-N	-1	3	427.676	6.295	1	30		IKEFHM
N#CCCCn1c2ccc(O)cc2c2c1cc(-c1ccccc1Cl)c1c2C(=O)[N-]C1=O	ZINC000040423823	563102800	/nfs/dbraw/zinc/10/28/00/563102800.db2.gz	QHQBMNXWJUAAHX-UHFFFAOYSA-N	-1	3	429.863	5.008	1	30		IKEFHM
COc1cccc2c(C(CCCCCC(=O)N[O-])c3c[nH]c4c3cccc4OC)c[nH]c21	ZINC000043118302	563118638	/nfs/dbraw/zinc/11/86/38/563118638.db2.gz	FSLXJUDEBBIVKO-UHFFFAOYSA-N	-1	3	435.524	5.254	1	30		IKEFHM
CCCCCCCCC/C=C/O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc([O-])c2C1=O	ZINC000043664433	563121109	/nfs/dbraw/zinc/12/11/09/563121109.db2.gz	XOMNRDBRGVZPEE-SKELBMGJSA-N	-1	3	440.580	6.799	1	30		IKEFHM
CCCCCCCCC/C=C/O[C@H](CC=C(C)C)C1=CC(=O)c2c([O-])ccc(O)c2C1=O	ZINC000043664433	563121111	/nfs/dbraw/zinc/12/11/11/563121111.db2.gz	XOMNRDBRGVZPEE-SKELBMGJSA-N	-1	3	440.580	6.799	1	30		IKEFHM
CC[C@H](N=C(Nc1ccc(-c2ccccc2)cc1)Nc1ccc(C#N)cc1[O-])c1ccccc1	ZINC000045193346	563124077	/nfs/dbraw/zinc/12/40/77/563124077.db2.gz	QBPDZXGCPWJHFW-SANMLTNESA-N	-1	3	446.554	6.962	1	30		IKEFHM
CCCCC[C@@H](C)N=C(Nc1ccc(C#N)cc1[O-])Nc1ccccc1Br	ZINC000045334473	563131062	/nfs/dbraw/zinc/13/10/62/563131062.db2.gz	LDBMZEKROLMXBW-OAHLLOKOSA-N	-1	3	429.362	5.875	1	30		IKEFHM
CN1CCc2cc(Cl)c([O-])cc2[C@H]2c3cccc(/C=N/OCc4ccccc4)c3CC[C@@H]21	ZINC000045356078	563132600	/nfs/dbraw/zinc/13/26/00/563132600.db2.gz	YUNGHULYKDVTOC-JJQUOXMWSA-N	-1	3	446.978	5.531	1	30		IKEFHM
CCCCN(CCCC)C(=Nc1ccc(C#N)cc1[O-])Nc1cccc(Cl)c1Cl	ZINC000052996085	563140904	/nfs/dbraw/zinc/14/09/04/563140904.db2.gz	BDSJCLSFDUARDQ-UHFFFAOYSA-N	-1	3	433.383	6.572	1	30		IKEFHM
C[C@@H](NS(=O)(=O)c1cccc(/N=C/c2c([O-])ccc3ccccc32)c1)c1ccccc1	ZINC000095571745	563184573	/nfs/dbraw/zinc/18/45/73/563184573.db2.gz	SBLNAXUKAFTZPX-WNIQNGNASA-N	-1	3	430.529	5.336	1	30		IKEFHM
C[C@H](NS(=O)(=O)c1ccccc1/N=C/c1c([O-])ccc2ccccc21)c1ccccc1	ZINC000095573402	563185032	/nfs/dbraw/zinc/18/50/32/563185032.db2.gz	KMAJKSFQPZXKBL-WYZSWBMLSA-N	-1	3	430.529	5.336	1	30		IKEFHM
COc1cc(CC[C@H](Cc2ccccc2)OC(=S)[N-]CCc2ccccc2)ccc1O	ZINC000013489518	562989853	/nfs/dbraw/zinc/98/98/53/562989853.db2.gz	DWRJLIFHCSPSNJ-HSZRJFAPSA-N	-1	3	435.589	5.490	1	30		IKEFHM
Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cccc(O)c1[O-]	ZINC000013555556	562993139	/nfs/dbraw/zinc/99/31/39/562993139.db2.gz	FAVQXHGBDVDUFM-QGZVFWFLSA-N	-1	3	427.287	5.621	1	30		IKEFHM
N#C[C@@]1(Cc2ccc(OCc3cc(-c4ccccc4)nc4ccccc34)cc2)C[C@@H]1C(=O)N[O-]	ZINC000014001968	563014242	/nfs/dbraw/zinc/01/42/42/563014242.db2.gz	PIRLKANLMCDQSE-UFHPHHKVSA-N	-1	3	449.510	5.059	1	30		IKEFHM
CCOC(=O)Nc1cc([N-][NH+]=Cc2ccccc2)c2nc(SCc3ccccc3)[n-]c2n1	ZINC000027726964	563046000	/nfs/dbraw/zinc/04/60/00/563046000.db2.gz	SSAFPRSBPNASDO-ZVHZXABRSA-N	-1	3	446.536	5.265	1	30		IKEFHM
CCCCCCCCCC[C@@H](C)OC([O-])=NC(=O)Nc1c(C(C)C)cccc1C(C)C	ZINC000036349802	563093173	/nfs/dbraw/zinc/09/31/73/563093173.db2.gz	CJYIDUKGXVNPAX-OAQYLSRUSA-N	-1	3	432.649	8.111	1	30		IKEFHM
CCCCCCCCCC[C@@H](C)OC(=O)N=C([O-])Nc1c(C(C)C)cccc1C(C)C	ZINC000036349802	563093175	/nfs/dbraw/zinc/09/31/75/563093175.db2.gz	CJYIDUKGXVNPAX-OAQYLSRUSA-N	-1	3	432.649	8.111	1	30		IKEFHM
CCCCCCCCCC[C@@H](C)OC(=O)[N-]C(=O)Nc1c(C(C)C)cccc1C(C)C	ZINC000036349802	563093177	/nfs/dbraw/zinc/09/31/77/563093177.db2.gz	CJYIDUKGXVNPAX-OAQYLSRUSA-N	-1	3	432.649	8.111	1	30		IKEFHM
CCCCCCCCCCn1nnnc1[N-]C(=O)Nc1c(C(C)C)cccc1C(C)C	ZINC000036350007	563093314	/nfs/dbraw/zinc/09/33/14/563093314.db2.gz	JNODAZZPTHXTDT-UHFFFAOYSA-N	-1	3	428.625	6.705	1	30		IKEFHM
CC(=O)N1c2cccc([O-])c2N=C2CC(C)(C)CC(=O)C2[C@H]1c1ccc(Cl)cc1Cl	ZINC000040395713	563100790	/nfs/dbraw/zinc/10/07/90/563100790.db2.gz	JJTPPGUNMJMPLY-JOCHJYFZSA-N	-1	3	445.346	5.862	1	30		IKEFHM
CCCCCCCCCCCCCCC[C@](O)(CC(=O)[O-])CC(=O)OCCN(C)C	ZINC000043422640	563120343	/nfs/dbraw/zinc/12/03/43/563120343.db2.gz	NWVMBFKKUFXQTB-DEOSSOPVSA-N	-1	3	429.642	5.168	1	30		IKEFHM
CCCCC[C@H](C)N=C(Nc1ccc([N+](=O)[O-])cc1[O-])Nc1ccccc1Br	ZINC000045335593	563131294	/nfs/dbraw/zinc/13/12/94/563131294.db2.gz	MPXCSUUBWISUOQ-AWEZNQCLSA-N	-1	3	449.349	5.912	1	30		IKEFHM
O=C(NC([N-]c1ccc(F)c(Cl)c1)(C(F)(F)F)C(F)(F)F)OCc1ccccc1	ZINC000001644585	562923636	/nfs/dbraw/zinc/92/36/36/562923636.db2.gz	OOEABJDRXFVFAF-UHFFFAOYSA-N	-1	3	444.734	5.638	1	30		IKEFHM
CCCCOC(=O)NC([N-]c1cccc(C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F	ZINC000001644584	562923598	/nfs/dbraw/zinc/92/35/98/562923598.db2.gz	OEIBAUGUVZBMHC-UHFFFAOYSA-N	-1	3	426.279	5.465	1	30		IKEFHM
CCc1cc(OCc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)c2ccc(C#N)cc2n1	ZINC000013728689	563001461	/nfs/dbraw/zinc/00/14/61/563001461.db2.gz	HXMUQMOPAYNISW-UHFFFAOYSA-N	-1	3	432.487	5.095	1	30		IKEFHM
CCc1cc(OCc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)c2ccc(C#N)cc2n1	ZINC000013728689	563001463	/nfs/dbraw/zinc/00/14/63/563001463.db2.gz	HXMUQMOPAYNISW-UHFFFAOYSA-N	-1	3	432.487	5.095	1	30		IKEFHM
O=C(CCCC1=C([O-])C(=Cc2cccs2)SC1=S)Nc1nc2ccccc2s1	ZINC000028117238	563051027	/nfs/dbraw/zinc/05/10/27/563051027.db2.gz	LZMSLWXRGOSJFX-RERGGYADSA-N	-1	3	444.628	5.767	1	30		IKEFHM
Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CNc1ccc([C@H]2C[C@@H]2C(=O)N[O-])cc1	ZINC000028571984	563059481	/nfs/dbraw/zinc/05/94/81/563059481.db2.gz	MDLXNSIPBNZSHJ-MSOLQXFVSA-N	-1	3	447.482	5.358	1	30		IKEFHM
O=C(CCCCC[C@H](Oc1cccc(Oc2ccccc2)c1)C(=O)Nc1ccccc1)N[O-]	ZINC000028956725	563070326	/nfs/dbraw/zinc/07/03/26/563070326.db2.gz	HQMBYRWCDRBKCM-DEOSSOPVSA-N	-1	3	448.519	5.321	1	30		IKEFHM
CCCCCCCCc1c([O-])c2c(=O)cc(OC)c(OC)c-2oc1-c1ccc(O)c(O)c1	ZINC000036222851	563092244	/nfs/dbraw/zinc/09/22/44/563092244.db2.gz	CRMOEFHNSZHGRL-UHFFFAOYSA-N	-1	3	442.508	5.497	1	30		IKEFHM
CCCCCCCCOc1c(OC)cc2oc(-c3ccc([O-])c(O)c3)cc(=O)c2c1OC	ZINC000036241718	563092304	/nfs/dbraw/zinc/09/23/04/563092304.db2.gz	RONIFVXZMICEBG-UHFFFAOYSA-N	-1	3	442.508	5.628	1	30		IKEFHM
CCCCCCCCCCCCOC([O-])=NC(=O)Nc1c(C(C)C)cccc1C(C)C	ZINC000036349807	563093211	/nfs/dbraw/zinc/09/32/11/563093211.db2.gz	QYPXDGTVYDVKSA-UHFFFAOYSA-N	-1	3	432.649	8.112	1	30		IKEFHM
CCCCCCCCCCCCOC(=O)N=C([O-])Nc1c(C(C)C)cccc1C(C)C	ZINC000036349807	563093213	/nfs/dbraw/zinc/09/32/13/563093213.db2.gz	QYPXDGTVYDVKSA-UHFFFAOYSA-N	-1	3	432.649	8.112	1	30		IKEFHM
CCCCCCCCCCCCOC(=O)[N-]C(=O)Nc1c(C(C)C)cccc1C(C)C	ZINC000036349807	563093214	/nfs/dbraw/zinc/09/32/14/563093214.db2.gz	QYPXDGTVYDVKSA-UHFFFAOYSA-N	-1	3	432.649	8.112	1	30		IKEFHM
CCCCCCCCCC[C@H](C)OC([O-])=NC(=O)Nc1c(C(C)C)cccc1C(C)C	ZINC000036349805	563093224	/nfs/dbraw/zinc/09/32/24/563093224.db2.gz	CJYIDUKGXVNPAX-NRFANRHFSA-N	-1	3	432.649	8.111	1	30		IKEFHM
CCCCCCCCCC[C@H](C)OC(=O)N=C([O-])Nc1c(C(C)C)cccc1C(C)C	ZINC000036349805	563093225	/nfs/dbraw/zinc/09/32/25/563093225.db2.gz	CJYIDUKGXVNPAX-NRFANRHFSA-N	-1	3	432.649	8.111	1	30		IKEFHM
CCCCCCCCCC[C@H](C)OC(=O)[N-]C(=O)Nc1c(C(C)C)cccc1C(C)C	ZINC000036349805	563093226	/nfs/dbraw/zinc/09/32/26/563093226.db2.gz	CJYIDUKGXVNPAX-NRFANRHFSA-N	-1	3	432.649	8.111	1	30		IKEFHM
CC(=O)N1c2cccc([O-])c2N=C2CC(C)(C)CC(=O)C2[C@@H]1c1ccc(Cl)cc1Cl	ZINC000040395712	563100808	/nfs/dbraw/zinc/10/08/08/563100808.db2.gz	JJTPPGUNMJMPLY-QFIPXVFZSA-N	-1	3	445.346	5.862	1	30	in-vivo	IKEFHM
CCc1cccc2c(C(CCCCCC(=O)N[O-])c3c[nH]c4c3cccc4CC)c[nH]c21	ZINC000043123315	563119063	/nfs/dbraw/zinc/11/90/63/563119063.db2.gz	OUOXATPGCGZWAK-UHFFFAOYSA-N	-1	3	431.580	6.362	1	30		IKEFHM
CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(Cc2nnn[n-]2)cc1	ZINC000043443181	563120442	/nfs/dbraw/zinc/12/04/42/563120442.db2.gz	XIMWVUNGLCJNRT-UHFFFAOYSA-N	-1	3	441.664	6.991	1	30		IKEFHM
CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(Cc2nn[n-]n2)cc1	ZINC000043443181	563120443	/nfs/dbraw/zinc/12/04/43/563120443.db2.gz	XIMWVUNGLCJNRT-UHFFFAOYSA-N	-1	3	441.664	6.991	1	30		IKEFHM
C[C@@H](NS(=O)(=O)c1ccc(/N=C/c2c([O-])ccc3ccccc32)cc1)c1ccccc1	ZINC000045357224	563132715	/nfs/dbraw/zinc/13/27/15/563132715.db2.gz	KBIYVGIDQMDTMC-WNIQNGNASA-N	-1	3	430.529	5.336	1	30		IKEFHM
O=C(CCCCCCOc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1)N[O-]	ZINC000045392015	563134193	/nfs/dbraw/zinc/13/41/93/563134193.db2.gz	DGORACVWOLFYBN-UHFFFAOYSA-N	-1	3	432.883	5.001	1	30		IKEFHM
O=C(/C(=C\c1ccc(O)cc1[O-])SCc1ccc(Cl)cc1)c1ccc(Cl)cc1	ZINC000064503839	563153961	/nfs/dbraw/zinc/15/39/61/563153961.db2.gz	CNSRQWASLLEZRE-SRZZPIQSSA-N	-1	3	431.340	6.562	1	30		IKEFHM
C/C1=C\C[C@@H]2O[C@@]2(C)CC[C@@H](C(C)(C)O)OC(=O)c2ccc([O-])c(c2)CC2=C(C)CC[C@H]12	ZINC000064528345	563154891	/nfs/dbraw/zinc/15/48/91/563154891.db2.gz	XHVNCHKVWKNRKD-VWVBFNHJSA-N	-1	3	440.580	5.245	1	30		IKEFHM
C[C@H](NS(=O)(=O)c1cccc(/N=C/c2c([O-])ccc3ccccc32)c1)c1ccccc1	ZINC000095571744	563184584	/nfs/dbraw/zinc/18/45/84/563184584.db2.gz	SBLNAXUKAFTZPX-WYZSWBMLSA-N	-1	3	430.529	5.336	1	30		IKEFHM
C[C@@H](CS(=O)(=O)c1cccc(/N=C/c2c([O-])ccc3ccccc32)c1)c1ccccc1	ZINC000095574453	563185355	/nfs/dbraw/zinc/18/53/55/563185355.db2.gz	JQUPAGPZNSFDNI-VEMGOHLESA-N	-1	3	429.541	5.873	1	30		IKEFHM
C[C@H](CS(=O)(=O)c1ccccc1/N=C/c1c([O-])ccc2ccccc21)c1ccccc1	ZINC000095575077	563185539	/nfs/dbraw/zinc/18/55/39/563185539.db2.gz	MXRNEBGFCGOTKX-IPISDEMTSA-N	-1	3	429.541	5.873	1	30		IKEFHM
CCCCOC(=O)CCSC1=C(Sc2ccc([O-])cc2)C(=O)c2ccccc2C1=O	ZINC000096934154	563199212	/nfs/dbraw/zinc/19/92/12/563199212.db2.gz	LMFAIIWOTVLJMO-UHFFFAOYSA-N	-1	3	442.558	5.242	1	30		IKEFHM
C=C(C)[C@H](CC=C(C)C)Cc1c([O-])cc2c(c1O)C(=O)C[C@@](C)(c1c(O)cccc1O)O2	ZINC000085645070	291394254	/nfs/dbraw/zinc/39/42/54/291394254.db2.gz	FBSSCLRLTPPNMH-DXPJPUQTSA-N	-1	3	438.520	5.481	1	30	biogenic,in-vitro	IKEFHM
CCCCCCCCCCCCCCCCCCC/C=C/C(=O)c1ccc([O-])c(OC)c1	ZINC000085648354	291402056	/nfs/dbraw/zinc/40/20/56/291402056.db2.gz	YLUYEWZYNOBVNN-QURGRASLSA-N	-1	3	444.700	9.181	1	30	biogenic,in-vitro	IKEFHM
C=C1CCCC(C)(C)[C@@H]1Cc1c([O-])c2c(=O)cc(-c3ccc(O)c(O)c3)oc2cc1OC	ZINC000014825115	563015101	/nfs/dbraw/zinc/01/51/01/563015101.db2.gz	ROCKAKPPZWGROR-QGZVFWFLSA-N	-1	3	436.504	5.510	1	30		IKEFHM
COc1ccc(N=Nc2c(C)c(C#N)c(=O)[n-]c2-c2c(OC)cc3occc3c2OC)cc1	ZINC000018268120	563022405	/nfs/dbraw/zinc/02/24/05/563022405.db2.gz	WTYFXSZSYDBQKZ-BYYHNAKLSA-N	-1	3	444.447	5.822	1	30		IKEFHM
CCCCCCCCCCc1cc([N-]C(=O)Nc2c(C(C)C)cccc2C(C)C)on1	ZINC000036350002	563093287	/nfs/dbraw/zinc/09/32/87/563093287.db2.gz	SZHCMIYNUQMVGQ-UHFFFAOYSA-N	-1	3	427.633	8.249	1	30		IKEFHM
CCCCCCCCCCc1ccc([O-])c(C(=O)Nc2ccc(Br)cc2)c1	ZINC000043504272	563120663	/nfs/dbraw/zinc/12/06/63/563120663.db2.gz	HTPBTWVCYMRZHF-UHFFFAOYSA-N	-1	3	432.402	7.090	1	30		IKEFHM
CCCCC[C@@H](C)N=C(Nc1ccc([N+](=O)[O-])cc1[O-])Nc1ccccc1Br	ZINC000045335590	563131322	/nfs/dbraw/zinc/13/13/22/563131322.db2.gz	MPXCSUUBWISUOQ-CQSZACIVSA-N	-1	3	449.349	5.912	1	30		IKEFHM
C[C@H](NS(=O)(=O)c1ccc(/N=C/c2c([O-])ccc3ccccc32)cc1)c1ccccc1	ZINC000045357221	563132726	/nfs/dbraw/zinc/13/27/26/563132726.db2.gz	KBIYVGIDQMDTMC-WYZSWBMLSA-N	-1	3	430.529	5.336	1	30		IKEFHM
O=C(/C(=C\c1ccc([O-])cc1)SCc1ccc(F)cc1)c1ccc(Br)cc1	ZINC000064485747	563153670	/nfs/dbraw/zinc/15/36/70/563153670.db2.gz	FKRRDDQDZOVDGC-FYJGNVAPSA-N	-1	3	443.337	6.451	1	30		IKEFHM
COc1cc(/C=C2\CCC/C(=C\c3ccc([N+](=O)[O-])cc3)C2=O)cc(Br)c1[O-]	ZINC000073280401	563171809	/nfs/dbraw/zinc/17/18/09/563171809.db2.gz	TUPVJEMTJUGNNC-KAVGSWPWSA-N	-1	3	444.281	5.292	1	30		IKEFHM
C[C@@H](CS(=O)(=O)c1ccccc1/N=C/c1c([O-])ccc2ccccc21)c1ccccc1	ZINC000095575076	563185537	/nfs/dbraw/zinc/18/55/37/563185537.db2.gz	MXRNEBGFCGOTKX-VEMGOHLESA-N	-1	3	429.541	5.873	1	30		IKEFHM
C[C@H](CS(=O)(=O)c1ccc(/N=C/c2c([O-])ccc3ccccc32)cc1)c1ccccc1	ZINC000095577596	563186343	/nfs/dbraw/zinc/18/63/43/563186343.db2.gz	KVNCEFHJKHLWIO-IPISDEMTSA-N	-1	3	429.541	5.873	1	30		IKEFHM
[O-]/N=C(\CSc1ccccc1C(F)(F)F)c1cc(C(F)(F)F)nn1C1CCCC1	ZINC000095578493	563186762	/nfs/dbraw/zinc/18/67/62/563186762.db2.gz	WWGGHFIMLDRNQY-LGJNPRDNSA-N	-1	3	437.409	6.006	1	30		IKEFHM
O=C1N2CCC[C@H]2c2c(N=Cc3ccc(Cl)cc3)nc(=S)[n-]c2N1c1ccccc1	ZINC000096935387	563199485	/nfs/dbraw/zinc/19/94/85/563199485.db2.gz	MMNWJFPGUDIIQR-PDERCVKFSA-N	-1	3	435.940	5.952	1	30		IKEFHM
CC(C)C1=CC2=CC=C3[C@](C)(CCC[C@]3(C)COC(=O)c3ccc([O-])cc3)C2C(=O)C1=O	ZINC000085967928	291397067	/nfs/dbraw/zinc/39/70/67/291397067.db2.gz	HPEFOINJABTGSR-SXOMAYOGSA-N	-1	3	434.532	5.589	1	30	biogenic,in-vitro	IKEFHM
CCCCCCCCCC(=O)O[C@@H]1c2cc(C)cc(O)c2C(=O)c2c([O-])cc(OC)cc21	ZINC000085964608	560066098	/nfs/dbraw/zinc/06/60/98/560066098.db2.gz	VTSRYCSVWOJWGM-AREMUKBSSA-N	-1	3	440.536	5.733	1	30	biogenic,in-vitro	IKEFHM
[O-]c1ccccc1/C=N/c1nc2cc3sc(/N=C/c4ccccc4O)nc3cc2s1	ZINC000001657702	562924155	/nfs/dbraw/zinc/92/41/55/562924155.db2.gz	PQNJPFOPMSRZMH-ASIDMNOUSA-N	-1	3	430.514	5.818	1	30		IKEFHM
O=C(Cc1nc2ccc([N+](=O)[O-])cc2[n-]c1=NC12CC3CC(CC(C3)C1)C2)c1ccccc1	ZINC000018066907	563022171	/nfs/dbraw/zinc/02/21/71/563022171.db2.gz	FFMCOOGPEUYWTL-FMCGGJTJSA-N	-1	3	442.519	5.376	1	30		IKEFHM
N#Cc1c(NCc2ccccc2)nc(NCc2ccccc2)c(C#N)c1-c1cccc([O-])c1	ZINC000028875484	563067605	/nfs/dbraw/zinc/06/76/05/563067605.db2.gz	XGQDMYPMBALAAI-UHFFFAOYSA-N	-1	3	431.499	5.422	1	30		IKEFHM
CCCCCCCCCCc1cc2cc([C@H](C)N([O-])C(=O)CCCC(=O)OC)ccc2o1	ZINC000036241745	563092312	/nfs/dbraw/zinc/09/23/12/563092312.db2.gz	QNVZXMPQRYPJPM-FQEVSTJZSA-N	-1	3	445.600	6.738	1	30		IKEFHM
CCCCCCCCc1ccc(OCC(=O)Cn2ccc3cc(-c4nnn[n-]4)ccc32)cc1	ZINC000036310679	563092646	/nfs/dbraw/zinc/09/26/46/563092646.db2.gz	MQXCQRXNCXHPDG-UHFFFAOYSA-N	-1	3	445.567	5.373	1	30		IKEFHM
CCCCCCCCc1ccc(OCC(=O)Cn2ccc3cc(-c4nn[n-]n4)ccc32)cc1	ZINC000036310679	563092647	/nfs/dbraw/zinc/09/26/47/563092647.db2.gz	MQXCQRXNCXHPDG-UHFFFAOYSA-N	-1	3	445.567	5.373	1	30		IKEFHM
CCCCCCCCCCCCCCC[C@@](O)(CC(=O)[O-])CC(=O)OCCN(C)C	ZINC000043422639	563120323	/nfs/dbraw/zinc/12/03/23/563120323.db2.gz	NWVMBFKKUFXQTB-XMMPIXPASA-N	-1	3	429.642	5.168	1	30		IKEFHM
CCCCCCCCCC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc([O-])c2C1=O	ZINC000043640970	563121059	/nfs/dbraw/zinc/12/10/59/563121059.db2.gz	JIHCHCNBGQFBDK-JOCHJYFZSA-N	-1	3	442.552	5.812	1	30		IKEFHM
CCCCCCCCCC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c([O-])ccc(O)c2C1=O	ZINC000043640970	563121060	/nfs/dbraw/zinc/12/10/60/563121060.db2.gz	JIHCHCNBGQFBDK-JOCHJYFZSA-N	-1	3	442.552	5.812	1	30		IKEFHM
CCCCCCCCC/C=C/O[C@@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc([O-])c2C1=O	ZINC000043664432	563121084	/nfs/dbraw/zinc/12/10/84/563121084.db2.gz	XOMNRDBRGVZPEE-JYFCICGUSA-N	-1	3	440.580	6.799	1	30		IKEFHM
CCCCCCCCC/C=C/O[C@@H](CC=C(C)C)C1=CC(=O)c2c([O-])ccc(O)c2C1=O	ZINC000043664432	563121085	/nfs/dbraw/zinc/12/10/85/563121085.db2.gz	XOMNRDBRGVZPEE-JYFCICGUSA-N	-1	3	440.580	6.799	1	30		IKEFHM
N#Cc1ccc(NC(=NC2Cc3ccccc3C2)Nc2cccc(Cl)c2Cl)c([O-])c1	ZINC000045167678	563122484	/nfs/dbraw/zinc/12/24/84/563122484.db2.gz	HXPAFVLDNNAGFS-UHFFFAOYSA-N	-1	3	437.330	5.427	1	30		IKEFHM
CC[C@H](N=C(Nc1ccc(C#N)cc1[O-])Nc1cccc(Cl)c1Cl)c1ccccc1	ZINC000045168404	563122579	/nfs/dbraw/zinc/12/25/79/563122579.db2.gz	IWXGCCZTXLHEGJ-SFHVURJKSA-N	-1	3	439.346	6.411	1	30		IKEFHM
Cc1cc(C#CC(C)(C)O)cc(C)c1Oc1ccc([N+](=O)[O-])c([N-]c2ccc(C#N)cc2)n1	ZINC000045261752	563127867	/nfs/dbraw/zinc/12/78/67/563127867.db2.gz	PEMQIEAWPBHJTG-UHFFFAOYSA-N	-1	3	442.475	5.137	1	30		IKEFHM
CC(=O)/C=C/c1cc(C)c(Oc2ccc([N+](=O)[O-])c([N-]c3ccc(C#N)cc3)n2)c(C)c1	ZINC000066262342	563160775	/nfs/dbraw/zinc/16/07/75/563160775.db2.gz	BVWJCTBAVMBVED-SNAWJCMRSA-N	-1	3	428.448	5.616	1	30		IKEFHM
[O-]c1ccc(Br)cc1/C=N/c1ccccc1NC(=S)Nc1ccccc1	ZINC000072181514	563167225	/nfs/dbraw/zinc/16/72/25/563167225.db2.gz	FJTCIUOVUPJLRX-LPYMAVHISA-N	-1	3	426.339	5.714	1	30		IKEFHM
COc1cc(OC)c(OC)cc1/C=C/C(=O)c1ccc(/C=C/c2ccc([O-])c(O)c2)cc1	ZINC000082152761	563173392	/nfs/dbraw/zinc/17/33/92/563173392.db2.gz	SEFASMBLMSRTNQ-FPHDLJRASA-N	-1	3	432.472	5.190	1	30		IKEFHM
C[C@@H](CS(=O)(=O)c1ccc(/N=C/c2c([O-])ccc3ccccc32)cc1)c1ccccc1	ZINC000095577595	563186345	/nfs/dbraw/zinc/18/63/45/563186345.db2.gz	KVNCEFHJKHLWIO-VEMGOHLESA-N	-1	3	429.541	5.873	1	30		IKEFHM
CC=Nc1ccc2c(c1)nc(CCCC)n2Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000098082637	563200661	/nfs/dbraw/zinc/20/06/61/563200661.db2.gz	QROWHOTZEVMHMR-KLCRIKRISA-N	-1	3	449.562	5.997	1	30		IKEFHM
CC=Nc1ccc2c(c1)nc(CCCC)n2Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000098082637	563200663	/nfs/dbraw/zinc/20/06/63/563200663.db2.gz	QROWHOTZEVMHMR-KLCRIKRISA-N	-1	3	449.562	5.997	1	30		IKEFHM