smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc(C=NNc2nc3ccccc3[nH]2)ccc1OCc1ccc([N+](=O)[O-])cc1	ZINC000050567756	522006333	/nfs/dbraw/zinc/00/63/33/522006333.db2.gz	KNNKTUUUAXPOPL-QRVIBDJDSA-N	0	0	417.425	4.505	10	30		HJEERN
N#C/C(=N/OC(=O)c1cc2cc(Br)ccc2nc1Cl)c1ccccc1	ZINC000033376785	526428492	/nfs/dbraw/zinc/42/84/92/526428492.db2.gz	YQQRXDDRLCNCQO-KQWNVCNZSA-N	0	0	414.646	4.735	10	30		HJEERN
Cc1cccc(CSc2nnc(NN=Cc3cccc(Br)c3)[nH]2)c1	ZINC000006317259	557699089	/nfs/dbraw/zinc/69/90/89/557699089.db2.gz	YSRAWOJFRKRHNL-VXLYETTFSA-N	0	0	402.321	4.614	10	30		HJEERN
CCCCCCCCc1ccc2c3c(c[nH]c31)C[C@H](CO)NC(=O)[C@@H](C(C)C)N2C	ZINC000014953234	560227688	/nfs/dbraw/zinc/22/76/88/560227688.db2.gz	SUQYTYOVPXAUGB-HYBUGGRVSA-N	0	0	413.606	4.565	10	30	in-vitro	HJEERN
Cc1ccc(S(=O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1	ZINC000103625818	568937548	/nfs/dbraw/zinc/93/75/48/568937548.db2.gz	BWEHYGNVCKYQCH-UHFFFAOYSA-N	0	0	418.277	4.559	10	30		HJEERN
CCCCCCCCc1ccc2c3c(c[nH]c31)C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C	ZINC000034799939	581095372	/nfs/dbraw/zinc/09/53/72/581095372.db2.gz	SUQYTYOVPXAUGB-RDPSFJRHSA-N	0	0	413.606	4.565	10	30	in-vitro	HJEERN
COc1ccc(C(=O)Nc2ccc(Cl)cc2[C@](O)(C#CC2CC2)C(F)(F)F)cc1	ZINC000035636701	523750115	/nfs/dbraw/zinc/75/01/15/523750115.db2.gz	QVQIJMIAFKHTFS-HXUWFJFHSA-N	0	0	423.818	4.764	10	30	in-vitro	HJEERN
C=CCNC(=S)N/N=C/c1ccc(OCc2ccc(Cl)c(Cl)c2)c(OC)c1	ZINC000035229890	518948190	/nfs/dbraw/zinc/94/81/90/518948190.db2.gz	GICXWYQSENUUJZ-FOKLQQMPSA-N	0	0	424.353	4.565	10	30		HJEERN
CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@H]3C=C(Cl)C4=CC(=O)C=C[C@]4(C)[C@@H]3CC[C@]21C	ZINC000256372859	519757703	/nfs/dbraw/zinc/75/77/03/519757703.db2.gz	CGBCCZZJVKUAMX-UMNIPNIZSA-N	0	0	402.918	4.528	10	30		HJEERN
CCOC(=O)/C(=N/Nc1cc(C(F)(F)F)ccc1Cl)N(C)Cc1ccccc1	ZINC000034106912	520394037	/nfs/dbraw/zinc/39/40/37/520394037.db2.gz	SUUJRWGVHUCEOR-UQQQWYQISA-N	0	0	413.827	4.779	10	30		HJEERN
COc1ccc(C(=O)Nc2ccc(Cl)cc2[C@@](O)(C#CC2CC2)C(F)(F)F)cc1	ZINC000022054381	523749833	/nfs/dbraw/zinc/74/98/33/523749833.db2.gz	QVQIJMIAFKHTFS-FQEVSTJZSA-N	0	0	423.818	4.764	10	30	in-vitro	HJEERN
Cn1nc(-c2ccc(Br)cc2)c(N=Nc2cccc(C(F)(F)F)c2)c1N	ZINC000008694853	557800475	/nfs/dbraw/zinc/80/04/75/557800475.db2.gz	KBGCQQZFEXNQIB-CODVXFGFSA-N	0	0	424.224	4.563	10	30		HJEERN
CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@H]5C[C@H]5[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000096029777	581096034	/nfs/dbraw/zinc/09/60/34/581096034.db2.gz	UWFYSQMTEOIJJG-BZPJFJEVSA-N	0	0	416.945	4.608	10	30		HJEERN
CN(c1ccccc1)S(=O)(=O)c1cccc(/N=C/C=C/c2ccccc2[N+](=O)[O-])c1	ZINC000009141121	523651189	/nfs/dbraw/zinc/65/11/89/523651189.db2.gz	XKIXTMYSEJDFKI-HYNLSVBPSA-N	0	0	421.478	4.836	10	30		HJEERN
O=C(CN1CCCC[C@@H]1c1nnc(-c2ccccc2F)o1)NCc1ccc(F)cc1	ZINC000328606748	569418583	/nfs/dbraw/zinc/41/85/83/569418583.db2.gz	STVWCQDGTUXOLT-LJQANCHMSA-N	0	0	412.440	4.699	10	30		HJEERN
CCC(C)N=Nc1nc2cc(C)c(NC(=O)COc3ccc(C)cc3)c(C)c2s1	ZINC000078400612	559011916	/nfs/dbraw/zinc/01/19/16/559011916.db2.gz	OKZJDLVFHDEKIK-MFKUBSTISA-N	0	0	410.543	5.437	10	30		HJEERN
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CO)[C@@H]1CC[C@H]2OC(=O)c1ccccc1	ZINC000118912658	559205065	/nfs/dbraw/zinc/20/50/65/559205065.db2.gz	OSPYUOYEOOYDPK-NXQGKGCJSA-N	0	0	408.538	4.716	10	30		HJEERN
N=C1O[C@@H](c2ccc([N+](=O)[O-])cc2)C(NNc2ccccc2)=C1N=Nc1ccccc1	ZINC000261493101	568820622	/nfs/dbraw/zinc/82/06/22/568820622.db2.gz	BERDHKJUWJQQLE-SKKMNTPVSA-N	0	0	414.425	4.580	10	30		HJEERN
C=C(C)CN(CC)C(=O)c1nn(-c2ccccn2)c2nccc(-c3cccs3)c12	ZINC000025143842	518597426	/nfs/dbraw/zinc/59/74/26/518597426.db2.gz	QWFAHBAFUYXODO-UHFFFAOYSA-N	0	0	403.511	4.582	10	30		HJEERN
COc1ccc(C2N=NC(=S)N2N=CC(Br)=Cc2ccccc2)cc1	ZINC000033430001	523255157	/nfs/dbraw/zinc/25/51/57/523255157.db2.gz	VRQJFZGCABSVAO-KFURHSOJSA-N	0	0	415.316	4.512	10	30		HJEERN
O=C(N/C(=N/c1ccc(F)cc1)NCCc1c[nH]c2ccccc12)c1cccs1	ZINC000032943102	527434541	/nfs/dbraw/zinc/43/45/41/527434541.db2.gz	BNSDXQIENDRYCS-UHFFFAOYSA-N	0	0	406.486	4.618	10	30		HJEERN
Cc1cccc(C(=O)Nc2cccc(N3CCCN(Cc4ccc(C#N)cc4)C3=O)c2)c1	ZINC000034735454	568824597	/nfs/dbraw/zinc/82/45/97/568824597.db2.gz	SLAFQNXDPGEDRQ-UHFFFAOYSA-N	0	0	424.504	4.951	10	30		HJEERN
Cc1cc(N2CCN(c3cccc(Cl)c3)CC2)n2c3ccccc3nc2c1C#N	ZINC000001472952	132246757	/nfs/dbraw/zinc/24/67/57/132246757.db2.gz	ZCVGYJGTZKJWSV-UHFFFAOYSA-N	0	0	401.901	4.648	10	30		HJEERN
Clc1cc(Cl)c(OCCOc2ccccc2Cl)c(/C=N\n2cnnc2)c1	ZINC000033398402	526928586	/nfs/dbraw/zinc/92/85/86/526928586.db2.gz	DGCOKKMBWXKUED-AQHIEDMUSA-N	0	0	411.676	4.578	10	30		HJEERN
COc1ccc(C2N=NC(=S)N2N=Cc2cccc(Oc3ccccc3)c2)cc1	ZINC000004680307	557580614	/nfs/dbraw/zinc/58/06/14/557580614.db2.gz	KNQWYBOPQVFFLP-HAHDFKILSA-N	0	0	402.479	4.917	10	30		HJEERN
O=[N+]([O-])c1ccccc1CN=Nc1nc(-c2ccc(Br)cc2)cs1	ZINC000004475414	560606080	/nfs/dbraw/zinc/60/60/80/560606080.db2.gz	UKYYRXWBIVZXJX-NVMNQCDNSA-N	0	0	403.261	4.927	10	30		HJEERN
C=CCN1c2cc(C(=O)Nc3ccc(C(C)C)cc3)ccc2N2CCCC[C@@H]2C1=O	ZINC000021938726	518873788	/nfs/dbraw/zinc/87/37/88/518873788.db2.gz	VGVJLCNBZYJZGP-JOCHJYFZSA-N	0	0	403.526	4.954	10	30		HJEERN
C=CCNC(=O)Cc1cccc(N(Cc2ccccc2)C(=O)/C=C/c2ccccc2)c1	ZINC000037600491	518901025	/nfs/dbraw/zinc/90/10/25/518901025.db2.gz	ZLPBLSGNDVWEFV-WUKNDPDISA-N	0	0	410.517	4.778	10	30		HJEERN
CN(C)c1ccc(C=[NH+][N-]c2nnc(SCc3ccc(Cl)c(Cl)c3)[nH]2)cc1	ZINC000020215650	558348402	/nfs/dbraw/zinc/34/84/02/558348402.db2.gz	HLEWOEALRLBTQJ-UFFVCSGVSA-N	0	0	421.357	4.916	10	30		HJEERN
Fc1cccc(Cl)c1CN=Nc1nn2c(nnc2C(F)(F)F)c2ccccc21	ZINC000004565383	560607433	/nfs/dbraw/zinc/60/74/33/560607433.db2.gz	OGYZAHKDEKKKRT-LIMNOBDPSA-N	0	0	408.746	4.535	10	30		HJEERN
CC(=O)OC[C@@H]1C[C@@H]2O[C@@]23[C@@H]2CC[C@]4(C)C[C@H](OC(C)=O)CC[C@]4(C)[C@H]2CC[C@]13C	ZINC000261493350	568820616	/nfs/dbraw/zinc/82/06/16/568820616.db2.gz	ULGAXLBHRPIQOX-XALQNHGYSA-N	0	0	418.574	4.662	10	30		HJEERN
C#Cc1ccc(Oc2cccc(CC3CCN(C(=O)Nc4cccnc4)CC3)c2)nc1	ZINC000087493315	569063634	/nfs/dbraw/zinc/06/36/34/569063634.db2.gz	YOUNTNMKNQNFDV-UHFFFAOYSA-N	0	0	412.493	4.737	10	30		HJEERN
CCOC(=O)C(=CNc1ccc(F)cc1F)C(=O)c1cc(F)c(Cl)nc1Cl	ZINC000100113822	520391173	/nfs/dbraw/zinc/39/11/73/520391173.db2.gz	WWLDLPOUSQVAJT-JXMROGBWSA-N	0	0	419.186	4.548	10	30		HJEERN
COc1ccc(NC(=O)C(Cl)=C(Cl)[S@@](=O)Cc2ccc(Cl)cc2)cn1	ZINC000033904609	523463368	/nfs/dbraw/zinc/46/33/68/523463368.db2.gz	YHPGXJXWMDNSDU-IHXXNJTDSA-N	0	0	419.717	4.927	10	30		HJEERN
CC(=O)c1cc(C(=O)c2ccc(C#N)cc2)n2ccc(Cc3ccc([N+](=O)[O-])cc3)cc12	ZINC000033459039	558768724	/nfs/dbraw/zinc/76/87/24/558768724.db2.gz	XPPQROULNUBKPW-UHFFFAOYSA-N	0	0	423.428	4.744	10	30		HJEERN
CCC(C)N=Nc1nc2cc(C)c(NC(=O)COc3cccc(C)c3)c(C)c2s1	ZINC000078400609	559011775	/nfs/dbraw/zinc/01/17/75/559011775.db2.gz	BWCQBXJAZXPFHS-MFKUBSTISA-N	0	0	410.543	5.437	10	30		HJEERN
N#Cc1cccc(C(=O)N2CCCN(C3=Nc4ccccc4Oc4ccccc43)CC2)c1	ZINC000103293402	560840793	/nfs/dbraw/zinc/84/07/93/560840793.db2.gz	ZGXZBTQIVVMOID-UHFFFAOYSA-N	0	0	422.488	4.590	10	30		HJEERN
CC(=O)O[C@H](C)[C@]12O[C@H]1C[C@H]1[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C	ZINC000118914514	560869625	/nfs/dbraw/zinc/86/96/25/560869625.db2.gz	BYOXXAISBYDIEU-LLPQLKKLSA-N	0	0	416.558	4.580	10	30		HJEERN
C=CCn1c(SCc2ccccc2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C	ZINC000038535157	519243098	/nfs/dbraw/zinc/24/30/98/519243098.db2.gz	HBENLRPWYPBVKB-HXUWFJFHSA-N	0	0	406.555	4.884	10	30		HJEERN
C=CCN(C(=O)Nc1ccc(F)cc1F)[C@@H]1C[C@H]2c3ccccc3C(=O)N2[C@H](C)C1	ZINC000022651156	557614396	/nfs/dbraw/zinc/61/43/96/557614396.db2.gz	RKNXVWQPYVWSLG-ZJTDPSCFSA-N	0	0	411.452	4.733	10	30		HJEERN
C[C@H]1C[N@@H+](C2CCC(C#N)(c3ccc(F)cc3)CC2)CC[C@]1(C(=O)[O-])c1ccccc1	ZINC000003873111	560190963	/nfs/dbraw/zinc/19/09/63/560190963.db2.gz	ZCGOMHNNNFPNMX-PWHVSVGCSA-N	0	0	420.528	4.894	10	30	in-vitro	HJEERN
CC(=O)OC[C@@H]1C[C@@H]2O[C@@]23[C@@H]2CC[C@]4(C)C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]2CC[C@]13C	ZINC000261493347	568820612	/nfs/dbraw/zinc/82/06/12/568820612.db2.gz	ULGAXLBHRPIQOX-GTZXEKJWSA-N	0	0	418.574	4.662	10	30		HJEERN
S=C1N=NC(c2cc(-c3ccccc3)n[nH]2)N1N=CC(Cl)=Cc1ccccc1	ZINC000019826889	526389705	/nfs/dbraw/zinc/38/97/05/526389705.db2.gz	HYHKEFFJQAONKP-YUYYFDNXSA-N	0	0	406.902	4.738	10	30		HJEERN
Oc1ccc(Br)cc1/C=N/NC(=S)Nc1ccc(Cl)cc1Cl	ZINC000020435879	558362964	/nfs/dbraw/zinc/36/29/64/558362964.db2.gz	WVSKHIUZFZENGQ-CNHKJKLMSA-N	0	0	419.131	4.782	10	30		HJEERN
C=CCn1nnc(CSc2ccc(F)cc2)c1C(=O)Nc1ccc(OCC)cc1	ZINC000334163036	519292147	/nfs/dbraw/zinc/29/21/47/519292147.db2.gz	UWEAWPYJMTVEHW-UHFFFAOYSA-N	0	0	412.490	4.547	10	30		HJEERN
CC(=O)/N=C1\NC(=O)/C(=C\c2cccc(OCc3ccc(Cl)c(Cl)c3)c2)S1	ZINC000033295180	519355536	/nfs/dbraw/zinc/35/55/36/519355536.db2.gz	FALAFNXUBXHQBU-RQZCQDPDSA-N	0	0	421.305	4.679	10	30		HJEERN
N#C[C@@H]1[C@@H](c2ccccc2)[C@](C#N)(C(=O)c2ccccc2)[C@H]2C=Cc3ccccc3N21	ZINC000005589861	560627759	/nfs/dbraw/zinc/62/77/59/560627759.db2.gz	RGCFIAXIUKVGCX-DLGLWYJGSA-N	0	0	401.469	4.971	10	30		HJEERN
OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000103536363	568937318	/nfs/dbraw/zinc/93/73/18/568937318.db2.gz	WOBDSRMWHWAQFO-UHFFFAOYSA-N	0	0	414.108	4.743	10	30		HJEERN
COc1ccc(NC(=O)C(Cl)=C(Cl)[S@](=O)Cc2ccc(Cl)cc2)cn1	ZINC000033904610	523464528	/nfs/dbraw/zinc/46/45/28/523464528.db2.gz	YHPGXJXWMDNSDU-LAUMOQQDSA-N	0	0	419.717	4.927	10	30		HJEERN
CCC(C)N=Nc1nc2ccc(N3CCN(C(=O)c4ccc(C)cc4)CC3)cc2s1	ZINC000102439493	559150328	/nfs/dbraw/zinc/15/03/28/559150328.db2.gz	SILUOEDBHSZYHP-KOEQRZSOSA-N	0	0	421.570	4.765	10	30		HJEERN
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]([C@@H](C)OCCC(C)(C)O)CC[C@H]23)C[C@H](O)C[C@H]1O	ZINC000669679117	569070430	/nfs/dbraw/zinc/07/04/30/569070430.db2.gz	DTXXSJZBSTYZKE-FODGZNJRSA-N	0	0	418.618	4.694	10	30		HJEERN
Cc1ccc(S(=O)(=O)Oc2ccccc2C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1	ZINC000033376545	525628315	/nfs/dbraw/zinc/62/83/15/525628315.db2.gz	UQWYBVGMKPXLOH-XNTDXEJSSA-N	0	0	423.446	4.567	10	30		HJEERN
CC(C)=CCC[C@@]1(C)CC=C(CO)C(=O)[C@@H](CC(C)=O)[C@@H]1/C=C/OC(=O)C=C(C)C	ZINC000014828793	557761403	/nfs/dbraw/zinc/76/14/03/557761403.db2.gz	FUJYXGPHSQJMJL-QQFOBNRMSA-N	0	0	416.558	4.865	10	30	biogenic,in-vitro	HJEERN
N#Cc1ccc(NC(=O)c2cc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)cc1	ZINC000000825541	568497909	/nfs/dbraw/zinc/49/79/09/568497909.db2.gz	PYHBTCWVCFNXTL-UHFFFAOYSA-N	0	0	407.355	4.539	10	30		HJEERN
C=CCN(CC(=O)N(Cc1ccco1)Cc1ccccc1)C(=O)Nc1ccccc1	ZINC000033740560	518745902	/nfs/dbraw/zinc/74/59/02/518745902.db2.gz	KEQKRFSYQLIFNV-UHFFFAOYSA-N	0	0	403.482	4.529	10	30		HJEERN
C[C@H](CC#CC(C)(C)O)[C@H]1CC[C@@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C	ZINC000012504514	568995006	/nfs/dbraw/zinc/99/50/06/568995006.db2.gz	HHGRMHMXKPQNGF-WNSNRMDMSA-N	0	0	400.603	4.762	10	30	investigational	HJEERN
C(=N/CCN1CCN(CC/N=C/c2ccccc2)C1c1ccccc1)\c1ccccc1	ZINC000100058579	518377295	/nfs/dbraw/zinc/37/72/95/518377295.db2.gz	KPYQQCAZKZCULW-UFSUQUSASA-N	0	0	410.565	4.541	10	30		HJEERN
C=CCN1C(=O)C(=Cc2cc(C)n(-c3ccc(F)c(Cl)c3)c2C)C(=O)NC1=S	ZINC000033423913	518831626	/nfs/dbraw/zinc/83/16/26/518831626.db2.gz	KMHYHSUMQAZRCE-DHDCSXOGSA-N	0	0	417.893	4.540	10	30		HJEERN
COc1ccc(/C=N\n2cnnc2SCc2ccc(C)cc2)cc1Br	ZINC000033282838	523462149	/nfs/dbraw/zinc/46/21/49/523462149.db2.gz	KTXGOBQHTXCBAU-FBHDLOMBSA-N	0	0	417.332	4.532	10	30		HJEERN
Cc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1cccc(Br)c1	ZINC000033594626	526096586	/nfs/dbraw/zinc/09/65/86/526096586.db2.gz	HXOHUSOHOQYKRI-UFFVCSGVSA-N	0	0	414.263	4.606	10	30		HJEERN
O=C(c1cc([N+](=O)[O-])ccc1N1CCCCC1)N1CCCS/C1=N\c1ccccc1	ZINC000012546752	526628597	/nfs/dbraw/zinc/62/85/97/526628597.db2.gz	LUBNKPZLVOEDFA-FCQUAONHSA-N	0	0	424.526	4.852	10	30		HJEERN
COc1ccc(/C=N/c2cccc(/N=C/c3ccc(OC)cc3OC)n2)c(OC)c1	ZINC000003172449	557453049	/nfs/dbraw/zinc/45/30/49/557453049.db2.gz	ULXSZGIWGVYIOS-KOJZRSEWSA-N	0	0	405.454	4.617	10	30		HJEERN
O=C(/C=C/c1ccc(Br)cc1)c1ccc(I)cc1	ZINC000020457321	558370494	/nfs/dbraw/zinc/37/04/94/558370494.db2.gz	CTZUXMRIUVOELW-XCVCLJGOSA-N	0	0	413.052	4.950	10	30		HJEERN
CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3ccc(C#N)nc32)CC1	ZINC000022055198	568764295	/nfs/dbraw/zinc/76/42/95/568764295.db2.gz	MOMAIAHEAGWRMW-UHFFFAOYSA-N	0	0	407.901	4.759	10	30	in-vitro	HJEERN
CC(=O)OC[C@@H]1C[C@@H]2O[C@@]23[C@@H]2CC[C@]4(C)C[C@H](OC(C)=O)CC[C@]4(C)[C@H]2CC[C@@]13C	ZINC000261493349	568820644	/nfs/dbraw/zinc/82/06/44/568820644.db2.gz	ULGAXLBHRPIQOX-IKJMWHFPSA-N	0	0	418.574	4.662	10	30		HJEERN
COCCCn1nccc1[C@H]1OCC[C@@H]1C(=O)NCC(C)(C)c1ccccc1Cl	ZINC000328606742	569418504	/nfs/dbraw/zinc/41/85/04/569418504.db2.gz	SSKDPWZCOCQCNU-JXFKEZNVSA-N	0	0	419.953	4.585	10	30		HJEERN
O=S(=O)(c1ccc(/N=C\c2ccc(OCc3ccccc3)cc2)cc1)N1CCCC1	ZINC000100235567	527268940	/nfs/dbraw/zinc/26/89/40/527268940.db2.gz	OABAZAKQGAGFDW-BWAHOGKJSA-N	0	0	420.534	4.801	10	30		HJEERN
Cc1ccc(S(=O)(=O)N(C)/N=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1	ZINC000006213979	557694471	/nfs/dbraw/zinc/69/44/71/557694471.db2.gz	YDJGEVVLJWSVSI-BUVRLJJBSA-N	0	0	416.587	4.950	10	30		HJEERN
CC(C)N=Nc1c([N+](=O)[O-])cc(C(Cl)(C(F)(F)F)C(F)(F)F)cc1[N+](=O)[O-]	ZINC000020161442	558342614	/nfs/dbraw/zinc/34/26/14/558342614.db2.gz	SWTPLTUUGJMPJW-UHFFFAOYSA-N	0	0	422.669	4.869	10	30		HJEERN
O[C@]1(c2ccc(Cl)cc2)CS/C(=N\C2=NCCCS2)N1c1ccccc1	ZINC000048555156	569358939	/nfs/dbraw/zinc/35/89/39/569358939.db2.gz	NUQMXQMAZJIFNU-ODXGNSPJSA-N	0	0	403.960	4.587	10	30		HJEERN
C=C[C@](C)(O)CC[C@]1(C)C2=C([C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1C)C(C)(C)CCC2	ZINC000015266508	291272556	/nfs/dbraw/zinc/27/25/56/291272556.db2.gz	JSGVRMXIAILPPO-MFBVFIKISA-N	0	0	406.563	4.730	10	30		HJEERN
C=C[C@](C)(O)CC[C@]1(C)C2=C([C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1C)C(C)(C)CCC2	ZINC000015266506	291272561	/nfs/dbraw/zinc/27/25/61/291272561.db2.gz	JSGVRMXIAILPPO-SLSISDSVSA-N	0	0	406.563	4.730	10	30		HJEERN
CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4Cc5c6ccccc6[nH]c5[C@@]43C)C2=CC1=O	ZINC000034239698	571749775	/nfs/dbraw/zinc/74/97/75/571749775.db2.gz	GYSZYWSJZCKCBD-LXGUAGHKSA-N	0	0	419.565	4.842	10	30	endogenous,in-man	HJEERN
O[C@@]1(c2ccc(Cl)cc2)CS/C(=N\C2=NCCCS2)N1c1ccccc1	ZINC000048555161	569358884	/nfs/dbraw/zinc/35/88/84/569358884.db2.gz	NUQMXQMAZJIFNU-SBOLGIJOSA-N	0	0	403.960	4.587	10	30		HJEERN
O=C(CC(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1)c1ccccc1	ZINC000035019903	527668311	/nfs/dbraw/zinc/66/83/11/527668311.db2.gz	VOXXBCWEWGGKBK-FCDQGJHFSA-N	0	0	404.382	4.592	10	30		HJEERN
C=CCN(C(=O)Nc1ccc(F)cc1F)[C@H]1C[C@H]2c3ccccc3C(=O)N2[C@H](C)C1	ZINC000022651152	557614461	/nfs/dbraw/zinc/61/44/61/557614461.db2.gz	RKNXVWQPYVWSLG-NVAPDCRFSA-N	0	0	411.452	4.733	10	30		HJEERN
Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccc(C(=O)c3ccccc3)cc2)n1	ZINC000005935390	568830079	/nfs/dbraw/zinc/83/00/79/568830079.db2.gz	AWAUQMARNLJWFW-UHFFFAOYSA-N	0	0	401.491	4.532	10	30		HJEERN
CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C	ZINC000004215535	557529461	/nfs/dbraw/zinc/52/94/61/557529461.db2.gz	CGBCCZZJVKUAMX-DFXBJWIESA-N	0	0	402.918	4.528	10	30	in-man	HJEERN
C=C[C@](C)(O)CC[C@]1(C)C2=C([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C)C(C)(C)CCC2	ZINC000015266513	291272529	/nfs/dbraw/zinc/27/25/29/291272529.db2.gz	JSGVRMXIAILPPO-YQEVSCEDSA-N	0	0	406.563	4.730	10	30		HJEERN
CCCN1C(=O)/C(=C\c2ccc(C(=O)OC)cc2)S/C1=N/c1ccc(OCC)cc1	ZINC000033293853	521698360	/nfs/dbraw/zinc/69/83/60/521698360.db2.gz	LMLICCXUQDNJSL-WYPBWKFOSA-N	0	0	424.522	4.886	10	30		HJEERN
CS/C(=N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1)OC(C)C	ZINC000105931303	525287062	/nfs/dbraw/zinc/28/70/62/525287062.db2.gz	GITMGQLFTCGGLU-MFJHHFTMSA-N	0	0	410.948	4.620	10	30		HJEERN
CC(=O)OC[C@@H]1C[C@@H]2O[C@@]23[C@@H]2CC[C@]4(C)C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]2CC[C@@]13C	ZINC000261493348	568820614	/nfs/dbraw/zinc/82/06/14/568820614.db2.gz	ULGAXLBHRPIQOX-HGMLJPPQSA-N	0	0	418.574	4.662	10	30		HJEERN
FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(F)(F)F	ZINC000103538309	568937357	/nfs/dbraw/zinc/93/73/57/568937357.db2.gz	CHGCVCJWHFBIQY-UHFFFAOYSA-N	0	0	400.081	4.964	10	30		HJEERN
O=C(CN1CCCC[C@H]1c1nnc(-c2ccccc2F)o1)NCc1ccc(F)cc1	ZINC000328606747	569418608	/nfs/dbraw/zinc/41/86/08/569418608.db2.gz	STVWCQDGTUXOLT-IBGZPJMESA-N	0	0	412.440	4.699	10	30		HJEERN
C/C=C\C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F	ZINC000252497635	518555916	/nfs/dbraw/zinc/55/59/16/518555916.db2.gz	QLMDDYCGOWVVTM-IHWYPQMZSA-N	0	0	400.159	4.547	10	30		HJEERN
C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)SC1=S	ZINC000033691604	518826456	/nfs/dbraw/zinc/82/64/56/518826456.db2.gz	CXYYUUUTOXUXKI-DHDCSXOGSA-N	0	0	406.872	4.895	10	30		HJEERN
C=CCn1nnc([C@H](C)Oc2ccccc2)c1SCC(=O)Nc1ccc(CC)cc1	ZINC000334162310	519291932	/nfs/dbraw/zinc/29/19/32/519291932.db2.gz	MCXUQRWDUZWJEU-KRWDZBQOSA-N	0	0	422.554	4.897	10	30		HJEERN
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CO)[C@@H]1CC[C@@H]2OC(=O)c1ccccc1	ZINC000038611774	525353056	/nfs/dbraw/zinc/35/30/56/525353056.db2.gz	OSPYUOYEOOYDPK-NVRZZMOUSA-N	0	0	408.538	4.716	10	30		HJEERN
Cc1nnc([C@@H](NC(=O)[C@@H]2C[C@]23CCOc2ccc(Cl)cc23)c2ccccc2)[nH]1	ZINC000328603142	569416870	/nfs/dbraw/zinc/41/68/70/569416870.db2.gz	FCAHGISEEPPHFC-JLMWRMLUSA-N	0	0	408.889	4.553	10	30		HJEERN
CCCCCCCCCCCC(=O)OCCCO[P@@](=O)([O-])OCC[N+](C)(C)C	ZINC000100036221	717142057	/nfs/dbraw/zinc/14/20/57/717142057.db2.gz	NGFKOZLFZSRQAT-UHFFFAOYSA-O	0	0	424.539	4.680	10	30		HJEERN
CSc1ccc(/C=N/c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1	ZINC000100037800	525950849	/nfs/dbraw/zinc/95/08/49/525950849.db2.gz	WCPICJYCZMRFMO-XQNSMLJCSA-N	0	0	408.548	4.911	10	30		HJEERN
CCCCCCCCNC(=O)/C(=C/c1ccc(N(C)C)o1)NC(=O)c1ccccc1	ZINC000100297169	520032974	/nfs/dbraw/zinc/03/29/74/520032974.db2.gz	SVBIKEZZRYCNDO-UZYVYHOESA-N	0	0	411.546	4.593	10	30		HJEERN
Cc1ccc(S(=O)(=O)Oc2ccccc2C(=O)/C=C\c2ccc([N+](=O)[O-])cc2)cc1	ZINC000033376544	525628187	/nfs/dbraw/zinc/62/81/87/525628187.db2.gz	UQWYBVGMKPXLOH-GDNBJRDFSA-N	0	0	423.446	4.567	10	30		HJEERN
Cc1cc(/C=C2\S/C(=N\c3ccc(F)cc3)NC2=O)c(C)n1-c1ccc(O)cc1	ZINC000059105964	526093745	/nfs/dbraw/zinc/09/37/45/526093745.db2.gz	WHIVYNFRBRVEFQ-NDENLUEZSA-N	0	0	407.470	4.830	10	30		HJEERN
S=C1N=NC(COc2ccccc2)N1N=Cc1ccc(OCc2ccccc2)cc1	ZINC000033552452	526390887	/nfs/dbraw/zinc/39/08/87/526390887.db2.gz	AISRPDLITQACGA-IWIPYMOSSA-N	0	0	416.506	4.607	10	30		HJEERN
CCC(C)N=Nc1nc2cc(C)c(NC(=O)COc3ccccc3C)c(C)c2s1	ZINC000078400606	559011752	/nfs/dbraw/zinc/01/17/52/559011752.db2.gz	CYLZBAXGQQKNCY-MFKUBSTISA-N	0	0	410.543	5.437	10	30		HJEERN
N=C1O[C@H](c2ccc([N+](=O)[O-])cc2)C(NNc2ccccc2)=C1N=Nc1ccccc1	ZINC000261493102	568820574	/nfs/dbraw/zinc/82/05/74/568820574.db2.gz	BERDHKJUWJQQLE-XVPFXJFHSA-N	0	0	414.425	4.580	10	30		HJEERN
COCCN1C(=O)/C(=C\c2cc(Cl)ccc2OC)S/C1=N/c1ccccc1	ZINC000096577482	523787521	/nfs/dbraw/zinc/78/75/21/523787521.db2.gz	FIDRAURZLQSOQC-OUUNKBNMSA-N	0	0	402.903	4.599	10	30		HJEERN
CC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C	ZINC000004726672	560199808	/nfs/dbraw/zinc/19/98/08/560199808.db2.gz	YWMWIAVBBQGFEY-MTJPYDJLSA-N	0	0	400.559	4.854	10	30	in-vitro	HJEERN
C/C=C/C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F	ZINC000103542875	568937486	/nfs/dbraw/zinc/93/74/86/568937486.db2.gz	QLMDDYCGOWVVTM-NSCUHMNNSA-N	0	0	400.159	4.547	10	30		HJEERN
CC(C)n1cc([C@H]2OCC[C@@H]2C(=O)N[C@H](C)Cc2ccc(Br)cc2)cn1	ZINC000328608152	569419471	/nfs/dbraw/zinc/41/94/71/569419471.db2.gz	YGTIAVLEYGJITD-MDASCCDHSA-N	0	0	420.351	4.892	10	30		HJEERN
C=CCNC(=O)c1cc2sc(Br)cc2n1Cc1ccc(F)cc1F	ZINC000037543636	518934518	/nfs/dbraw/zinc/93/45/18/518934518.db2.gz	NAJRNFXYFBJANF-UHFFFAOYSA-N	0	0	411.271	4.708	10	30		HJEERN
C=CCn1c(SCc2ccccc2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C	ZINC000038773101	519243142	/nfs/dbraw/zinc/24/31/42/519243142.db2.gz	HBENLRPWYPBVKB-FQEVSTJZSA-N	0	0	406.555	4.884	10	30		HJEERN
C=CCN(Cc1cccn1Cc1ccccc1Cl)C(=O)c1ccc([N+](=O)[O-])cc1	ZINC000035729182	518787681	/nfs/dbraw/zinc/78/76/81/518787681.db2.gz	XLEILHBDTLGSLY-UHFFFAOYSA-N	0	0	409.873	4.926	10	30		HJEERN
CC(C)(C)OC(=O)N1CCC(C#N)(N(Cc2ccccc2)Cc2ccccc2)CC1	ZINC000021983707	518799385	/nfs/dbraw/zinc/79/93/85/518799385.db2.gz	FHJVRBYTGGJYNB-UHFFFAOYSA-N	0	0	405.542	4.982	10	30		HJEERN
O=C(Oc1ccc(/C=C2\S/C(=N\c3ccccc3)NC2=O)cc1)c1ccc(F)cc1	ZINC000000974099	526438609	/nfs/dbraw/zinc/43/86/09/526438609.db2.gz	LOEYICRUMUFTFA-ZHZULCJRSA-N	0	0	418.449	4.937	10	30		HJEERN
O=[N+]([O-])c1ccc(NN=Cc2cc(Br)ccc2O)c(C(F)(F)F)c1	ZINC000005944009	557681773	/nfs/dbraw/zinc/68/17/73/557681773.db2.gz	NIBMZCGTVGTUDW-FBCYGCLPSA-N	0	0	404.142	4.528	10	30		HJEERN
CCCCCCCCc1ccc2c3c(c[nH]c31)C[C@H](CO)NC(=O)[C@H](C(C)C)N2C	ZINC000014953229	560227693	/nfs/dbraw/zinc/22/76/93/560227693.db2.gz	SUQYTYOVPXAUGB-YKSBVNFPSA-N	0	0	413.606	4.565	10	30	in-vitro	HJEERN
CCc1cccc(C(C)(C)C)c1NC(=S)N/C=C1\C(=O)Nc2ccccc2C1=O	ZINC000198714480	569363619	/nfs/dbraw/zinc/36/36/19/569363619.db2.gz	WLHZTALMKWPVPW-SSZFMOIBSA-N	0	0	407.539	4.552	10	30		HJEERN
CC(C)n1cc([C@H]2OCC[C@@H]2C(=O)N[C@@H](C)Cc2ccc(Br)cc2)cn1	ZINC000328608153	569419487	/nfs/dbraw/zinc/41/94/87/569419487.db2.gz	YGTIAVLEYGJITD-ZOCIIQOWSA-N	0	0	420.351	4.892	10	30		HJEERN
C=CCN1c2cc(C(=O)Nc3ccc(C(C)C)cc3)ccc2N2CCCC[C@H]2C1=O	ZINC000021938729	518874410	/nfs/dbraw/zinc/87/44/10/518874410.db2.gz	VGVJLCNBZYJZGP-QFIPXVFZSA-N	0	0	403.526	4.954	10	30		HJEERN
CC(=O)O[C@@H]1C[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(C)=O	ZINC000021983606	519757377	/nfs/dbraw/zinc/75/73/77/519757377.db2.gz	BVLARAWVVOGRRR-QIAHLVEQSA-N	0	0	404.934	4.608	10	30		HJEERN
COCCN1C(C)=C[C@@H](c2cccc(O)c2)C2=C1C[C@H](c1ccccc1OC)CC2=O	ZINC000102199481	523811114	/nfs/dbraw/zinc/81/11/14/523811114.db2.gz	BHOHSEFLOIUQCT-UGKGYDQZSA-N	0	0	419.521	4.751	10	30		HJEERN
CSc1nc(Cl)c(/C=N\OC(=O)c2cccc(C(F)(F)F)c2)c(Cl)n1	ZINC000033376829	526213191	/nfs/dbraw/zinc/21/31/91/526213191.db2.gz	CGNPTJSKBUMAIW-IOXNKQMXSA-N	0	0	410.204	4.715	10	30		HJEERN
COc1cccc(C2=NC(C(F)(F)F)(C(F)(F)F)N=C(c3ccccc3F)O2)c1	ZINC000020274133	558353360	/nfs/dbraw/zinc/35/33/60/558353360.db2.gz	JUDGJJDUVKPSBO-UHFFFAOYSA-N	0	0	420.284	4.879	10	30		HJEERN
C=C[C@](C)(O)CC[C@]1(C)C2=C([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1C)C(C)(C)CCC2	ZINC000015266510	291272541	/nfs/dbraw/zinc/27/25/41/291272541.db2.gz	JSGVRMXIAILPPO-SSXQJHBHSA-N	0	0	406.563	4.730	10	30		HJEERN
O=C(/C=C/c1cccc(Br)c1)c1ccc(I)cc1	ZINC000020436738	558363187	/nfs/dbraw/zinc/36/31/87/558363187.db2.gz	SEBCKSCBGBCHQY-RUDMXATFSA-N	0	0	413.052	4.950	10	30		HJEERN
CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F	ZINC000103542856	568937470	/nfs/dbraw/zinc/93/74/70/568937470.db2.gz	DURJDLVPQPIKER-UHFFFAOYSA-N	0	0	402.175	4.771	10	30		HJEERN
O=C(Oc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1)c1cccc(Cl)c1	ZINC000048573226	569363475	/nfs/dbraw/zinc/36/34/75/569363475.db2.gz	QLMTVHXCVSHATN-OEAKJJBVSA-N	0	0	409.898	4.880	10	30		HJEERN
CC(=O)[C@H]1[C@H](c2ccc(Br)cc2)C(C#N)(C#N)[C@@H]2c3ccccc3C=CN12	ZINC000036024711	518220301	/nfs/dbraw/zinc/22/03/01/518220301.db2.gz	QZTGGLZTFOWWSU-ACRUOGEOSA-N	0	0	418.294	4.565	10	30		HJEERN
Cc1nnc([C@H](NC(=O)[C@@H]2C[C@]23CCOc2ccc(Cl)cc23)c2ccccc2)[nH]1	ZINC000328603143	569416948	/nfs/dbraw/zinc/41/69/48/569416948.db2.gz	FCAHGISEEPPHFC-KPLVRAHFSA-N	0	0	408.889	4.553	10	30		HJEERN
CC(=O)Nc1ccc(CNC(=O)[C@H]2CCO[C@@H]2c2cnn(-c3ccccc3)c2)cc1	ZINC000328603325	569416950	/nfs/dbraw/zinc/41/69/50/569416950.db2.gz	FQYAUDHAIILVNE-FCHUYYIVSA-N	0	0	404.470	4.715	10	30		HJEERN
CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@H]5C[C@H]5[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000096029776	581096055	/nfs/dbraw/zinc/09/60/55/581096055.db2.gz	UWFYSQMTEOIJJG-DWMFYTIHSA-N	0	0	416.945	4.608	10	30		HJEERN