smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CSc1cccc([N-]S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1	ZINC000000365333	209553446	/nfs/dbraw/zinc/55/34/46/209553446.db2.gz	DFBAKBOFZZAHBI-UHFFFAOYSA-N	-1	1	335.494	4.507	50	0		EJAAMM
Cc1cc2nc(-c3cc(NC(=O)C(C)(C)C)ccc3[O-])oc2c(C)c1	ZINC000009306304	211063875	/nfs/dbraw/zinc/06/38/75/211063875.db2.gz	GEPRGKQCDQZZIK-UHFFFAOYSA-N	-1	1	338.407	4.802	50	0		EJAAMM
Cc1ccccc1C(=O)Nc1ccc(-c2nc3ccccc3o2)c([O-])c1	ZINC000000176012	563253005	/nfs/dbraw/zinc/25/30/05/563253005.db2.gz	ZIJMHYBEKXZJLG-UHFFFAOYSA-N	-1	1	344.370	4.761	50	0		EJAAMM
CC(C)Sc1nc2c(c(=O)[n-]1)[C@@H](C1CCCC1)Cc1ccccc1-2	ZINC000000376747	563299084	/nfs/dbraw/zinc/29/90/84/563299084.db2.gz	JUEYZSRDJXQDCM-MRXNPFEDSA-N	-1	1	340.492	4.767	50	0		EJAAMM
Cc1cc(C)cc([N-]S(=O)(=O)c2ccc3c(c2)Cc2ccccc2-3)c1	ZINC000000381990	563300068	/nfs/dbraw/zinc/30/00/68/563300068.db2.gz	YXKIOYDSGWGJNQ-UHFFFAOYSA-N	-1	1	349.455	4.675	50	0		EJAAMM
Cc1cccc([N-]S(=O)(=O)c2ccc3c(c2)Cc2ccccc2-3)c1C	ZINC000001431601	563388975	/nfs/dbraw/zinc/38/89/75/563388975.db2.gz	VAXHCLAPFAEVOT-UHFFFAOYSA-N	-1	1	349.455	4.675	50	0		EJAAMM
CCc1ccc2oc(-c3cc(NC(=O)C(C)(C)C)ccc3[O-])nc2c1	ZINC000012651618	563666869	/nfs/dbraw/zinc/66/68/69/563666869.db2.gz	BLPZZBQATJMIIM-UHFFFAOYSA-N	-1	1	338.407	4.747	50	0		EJAAMM
O=C(OCC1c2ccccc2-c2ccccc21)N([O-])Cc1ccccc1	ZINC000090624871	563974970	/nfs/dbraw/zinc/97/49/70/563974970.db2.gz	UPELSKFZKLZXAW-UHFFFAOYSA-N	-1	1	345.398	4.827	50	0		EJAAMM
C[C@H]1CCc2c(-c3n[n-]c(=S)n3Cc3ccccc3)csc2C1	ZINC000000374711	564012421	/nfs/dbraw/zinc/01/24/21/564012421.db2.gz	OUYIHEQAPFOZLC-LBPRGKRZSA-N	-1	1	341.505	4.842	50	0		EJAAMM
Cc1cc(Cl)c(C)c(S(=O)(=O)[N-]c2ccccc2F)c1Cl	ZINC000007402794	564107950	/nfs/dbraw/zinc/10/79/50/564107950.db2.gz	ATBKLMXRYIWZCZ-UHFFFAOYSA-N	-1	1	348.226	4.550	50	0		EJAAMM
CCn1c(CSCc2ccc(Cl)c(Cl)c2)n[n-]c1=S	ZINC000006519979	568414866	/nfs/dbraw/zinc/41/48/66/568414866.db2.gz	OZUFGCPRYWHEKN-UHFFFAOYSA-N	-1	1	334.297	4.701	50	0		EJAAMM
CC(CCCCCCCCCCCCCCCO)(C(=O)[O-])C(=O)O	ZINC000004023232	201360485	/nfs/dbraw/zinc/36/04/85/201360485.db2.gz	RCYAPYHSCPWJQF-UHFFFAOYSA-N	-1	1	344.492	4.616	50	0	biogenic	EJAAMM
Cc1cc(C)c([N-]S(=O)(=O)c2cccc3ccccc32)c(C)c1	ZINC000000472486	206241835	/nfs/dbraw/zinc/24/18/35/206241835.db2.gz	QECXDWMWSBLQAJ-UHFFFAOYSA-N	-1	1	325.433	4.566	50	0		EJAAMM
CCCCCc1ccc(NC2([P@](=O)([O-])O)CCCCC2)cc1	ZINC000012526556	211398556	/nfs/dbraw/zinc/39/85/56/211398556.db2.gz	XMMVFQTVIMOJFV-UHFFFAOYSA-N	-1	1	325.389	4.669	50	0		EJAAMM
CSc1ccc(CN(C)C(=O)c2cc3ccccc3cc2[O-])cc1	ZINC000007985927	258053357	/nfs/dbraw/zinc/05/33/57/258053357.db2.gz	RJFCGZHGKSTTDP-UHFFFAOYSA-N	-1	1	337.444	4.540	50	0		EJAAMM
S=c1[n-]nc(-c2cccc(Br)c2)n1C1CCCCC1	ZINC000014608560	563761991	/nfs/dbraw/zinc/76/19/91/563761991.db2.gz	NRGZENXMIHETMC-UHFFFAOYSA-N	-1	1	338.274	4.875	50	0		EJAAMM
Cc1cccc(C(=O)Nc2ccc([O-])c(-c3nc4ccccc4o3)c2)c1	ZINC000000176000	563253053	/nfs/dbraw/zinc/25/30/53/563253053.db2.gz	XOEZGULUWZGRIS-UHFFFAOYSA-N	-1	1	344.370	4.761	50	0		EJAAMM
C[C@H](Nc1nc(Nc2ccc(F)cc2)[n-]c(=S)n1)c1ccccc1	ZINC000013154160	563691308	/nfs/dbraw/zinc/69/13/08/563691308.db2.gz	IHDYLPVKPZSYMR-NSHDSACASA-N	-1	1	341.415	4.590	50	0		EJAAMM
CC(C)(C)c1ccc(S(=O)(=O)[N-]c2cccc3ccccc32)cc1	ZINC000000362912	563991675	/nfs/dbraw/zinc/99/16/75/563991675.db2.gz	CWWXLFFHLPFZSM-UHFFFAOYSA-N	-1	1	339.460	4.938	50	0		EJAAMM
CC(C)c1ccc(-c2nc3c(c(=O)[n-]2)Cc2cc(F)ccc2O3)cc1	ZINC000006748538	564097072	/nfs/dbraw/zinc/09/70/72/564097072.db2.gz	LVNQYUDDPVMIEX-UHFFFAOYSA-N	-1	1	336.366	4.808	50	0		EJAAMM
O=c1[n-]c(SCc2ccc(F)cc2)nc2c3ccccc3oc21	ZINC000067259872	215128865	/nfs/dbraw/zinc/12/88/65/215128865.db2.gz	OSVDDQMOVPHVHF-UHFFFAOYSA-N	-1	1	326.352	4.513	50	0		EJAAMM
Cc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccc([O-])c(Cl)c1)N2	ZINC000033087894	212897308	/nfs/dbraw/zinc/89/73/08/212897308.db2.gz	OMMRYRVEKWNDOL-AGRHKRQWSA-N	-1	1	329.827	4.989	50	0		EJAAMM
CC[C@@H](C)c1ccc(N[C@@H](c2ccsc2)[P@](=O)([O-])O)cc1	ZINC000012526548	211399075	/nfs/dbraw/zinc/39/90/75/211399075.db2.gz	GFRMMYOFIZTLHS-IAQYHMDHSA-N	-1	1	325.370	4.550	50	0		EJAAMM
O=C(Nc1ccc(-c2nc3ccccc3o2)c([O-])c1)c1ccc(F)cc1	ZINC000000176010	563252991	/nfs/dbraw/zinc/25/29/91/563252991.db2.gz	YKAGLLQPIHHRDC-UHFFFAOYSA-N	-1	1	348.333	4.592	50	0		EJAAMM
Cc1ccc2oc(-c3cc(NC(=O)c4ccccc4)ccc3[O-])nc2c1	ZINC000000176016	563253021	/nfs/dbraw/zinc/25/30/21/563253021.db2.gz	CNTIFOXLHXESKD-UHFFFAOYSA-N	-1	1	344.370	4.761	50	0	biogenic	EJAAMM
Cc1ccc(CSc2nc(C)c(CCC(C)C)c(=O)[n-]2)c(C)c1	ZINC000000477884	563335455	/nfs/dbraw/zinc/33/54/55/563335455.db2.gz	MFJQLJFGIHKQAI-UHFFFAOYSA-N	-1	1	330.497	4.576	50	0		EJAAMM
CCCCc1ccc([N-]S(=O)(=O)c2ccc3ccccc3c2)cc1	ZINC000004660836	563506938	/nfs/dbraw/zinc/50/69/38/563506938.db2.gz	OXGNWEOZOPQNEO-UHFFFAOYSA-N	-1	1	339.460	4.983	50	0		EJAAMM
Cc1cc(C)c(S(=O)(=O)[N-]c2cccc3ccccc32)cc1C	ZINC000028463434	563903148	/nfs/dbraw/zinc/90/31/48/563903148.db2.gz	OBPRJQHUWPCFJE-UHFFFAOYSA-N	-1	1	325.433	4.566	50	0		EJAAMM
O=S(=O)([N-]c1ccccc1-c1ccccc1)c1ccc(Cl)cc1	ZINC000000271860	563990090	/nfs/dbraw/zinc/99/00/90/563990090.db2.gz	SYVRTETWKHUANU-UHFFFAOYSA-N	-1	1	343.835	4.808	50	0		EJAAMM
CC(C)c1ccc(S(=O)(=O)[N-]c2ccc3ccccc3c2)cc1	ZINC000005601919	564006251	/nfs/dbraw/zinc/00/62/51/564006251.db2.gz	NOXTWQYPAXWKHY-UHFFFAOYSA-N	-1	1	325.433	4.764	50	0		EJAAMM
Cc1cc(C)c([C@@H](Nc2ccc(Cl)cc2)[P@](=O)([O-])O)cc1C	ZINC000024769635	564033676	/nfs/dbraw/zinc/03/36/76/564033676.db2.gz	BIZMEMWBCJVYPL-INIZCTEOSA-N	-1	1	339.759	4.554	50	0		EJAAMM
CC(C)c1ccc(S(=O)(=O)[N-]c2cccc3ccccc32)cc1	ZINC000006315926	564084524	/nfs/dbraw/zinc/08/45/24/564084524.db2.gz	MLFHTJUZAOUVPK-UHFFFAOYSA-N	-1	1	325.433	4.764	50	0		EJAAMM
CCCCC(=O)Nc1ccc(-c2nc3cc(Cl)ccc3o2)c([O-])c1	ZINC000004141749	564160932	/nfs/dbraw/zinc/16/09/32/564160932.db2.gz	GGTWTETWUVVTCU-UHFFFAOYSA-N	-1	1	344.798	4.983	50	0		EJAAMM
CCCCCCn1c2ccccc2c([O-])c(Cc2ccccc2)c1=O	ZINC000101644748	219150217	/nfs/dbraw/zinc/15/02/17/219150217.db2.gz	MKKYAASYYZEKBM-UHFFFAOYSA-N	-1	1	335.447	4.878	50	0		EJAAMM
CC(C)(C)c1ccc(CSc2nc(C(C)(C)C)cc(=O)[n-]2)cc1	ZINC000004024710	210101958	/nfs/dbraw/zinc/10/19/58/210101958.db2.gz	DNIYWEZNZOPXIH-UHFFFAOYSA-N	-1	1	330.497	4.657	50	0		EJAAMM
O=S(=O)([N-]c1cccc(-c2cc3ccccc3[nH]2)c1)c1ccccc1	ZINC000033106110	202249326	/nfs/dbraw/zinc/24/93/26/202249326.db2.gz	BYAWKDUQIPZLPW-UHFFFAOYSA-N	-1	1	348.427	4.636	50	0		EJAAMM
CC[C@@H](C)c1ccc(N[C@H](c2ccsc2)[P@](=O)([O-])O)cc1	ZINC000012526550	211398754	/nfs/dbraw/zinc/39/87/54/211398754.db2.gz	GFRMMYOFIZTLHS-ABAIWWIYSA-N	-1	1	325.370	4.550	50	0		EJAAMM
Cc1nc(SCc2ccc(F)cc2)[n-]c(=O)c1Cc1ccccc1	ZINC000011905602	211266819	/nfs/dbraw/zinc/26/68/19/211266819.db2.gz	NOIPAMFCXAKATH-UHFFFAOYSA-N	-1	1	340.423	4.513	50	0		EJAAMM
CCc1ccc2oc(-c3cc(NC(=O)CC(C)C)ccc3[O-])nc2c1	ZINC000008990350	211027774	/nfs/dbraw/zinc/02/77/74/211027774.db2.gz	YKDURYNGPOYRFQ-UHFFFAOYSA-N	-1	1	338.407	4.747	50	0		EJAAMM
S=c1[n-]nc(C23CC4CC(CC(C4)C2)C3)n1CCc1ccccc1	ZINC000004993701	210352996	/nfs/dbraw/zinc/35/29/96/210352996.db2.gz	MGUXEGAYNPLILD-UHFFFAOYSA-N	-1	1	339.508	4.651	50	0		EJAAMM
Cc1ccc(C)c([N-]S(=O)(=O)c2ccc(-c3ccccc3)cc2)c1	ZINC000000309462	563279571	/nfs/dbraw/zinc/27/95/71/563279571.db2.gz	WQMGNVIFHNOIGX-UHFFFAOYSA-N	-1	1	337.444	4.771	50	0		EJAAMM
O=S(=O)([N-]c1cccc2ccccc21)c1ccc2ccccc2c1	ZINC000000407951	563307349	/nfs/dbraw/zinc/30/73/49/563307349.db2.gz	GVMQOMHWFLBJRK-UHFFFAOYSA-N	-1	1	333.412	4.794	50	0		EJAAMM
O=C([O-])c1ccc(CNCc2ccc(-c3ccc(Cl)cc3)o2)cc1	ZINC000004868592	563514228	/nfs/dbraw/zinc/51/42/28/563514228.db2.gz	ASEQUUZPUHVCLM-UHFFFAOYSA-N	-1	1	341.794	4.588	50	0		EJAAMM
CCc1nnc([N-]C(=O)c2sc3cc(C)ccc3c2Cl)s1	ZINC000002757118	563612430	/nfs/dbraw/zinc/61/24/30/563612430.db2.gz	JCFMJRZRIDHQNL-UHFFFAOYSA-N	-1	1	337.857	4.529	50	0		EJAAMM
Cc1cc(OC(C)(C)c2n[n-]c(=S)n2CC(C)C)ccc1Cl	ZINC000017071179	563834224	/nfs/dbraw/zinc/83/42/24/563834224.db2.gz	GTNCIGIUBBAYRT-UHFFFAOYSA-N	-1	1	339.892	4.873	50	0		EJAAMM
CCCCCCn1cc(C=C2SC(=O)[N-]C2=O)c2ccccc21	ZINC000098086300	563974674	/nfs/dbraw/zinc/97/46/74/563974674.db2.gz	LOZPHZWSUVQJKN-LFIBNONCSA-N	-1	1	328.437	4.546	50	0		EJAAMM
Cc1cc(Cl)ccc1[N-]S(=O)(=O)c1ccc2ccccc2c1	ZINC000004815129	563976405	/nfs/dbraw/zinc/97/64/05/563976405.db2.gz	NJCJESWZVJMHID-UHFFFAOYSA-N	-1	1	331.824	4.602	50	0		EJAAMM
Cc1ccc([C@H](Nc2ccc(C(C)(C)C)cc2)[P@](=O)([O-])O)cc1	ZINC000024769697	564033679	/nfs/dbraw/zinc/03/36/79/564033679.db2.gz	FSSYHJFBZGETBD-QGZVFWFLSA-N	-1	1	333.368	4.581	50	0		EJAAMM
Cc1cc(C)c([C@H](Nc2ccc(Cl)cc2)[P@](=O)([O-])O)cc1C	ZINC000024769652	564033697	/nfs/dbraw/zinc/03/36/97/564033697.db2.gz	BIZMEMWBCJVYPL-MRXNPFEDSA-N	-1	1	339.759	4.554	50	0		EJAAMM
O=C(Nc1ccc([O-])c(-c2nc3ccccc3o2)c1)c1cccs1	ZINC000005949165	564057259	/nfs/dbraw/zinc/05/72/59/564057259.db2.gz	FELSKUHYNKFKTP-UHFFFAOYSA-N	-1	1	336.372	4.514	50	0		EJAAMM
CC1=Nc2c(c(=O)[n-]n2C2CCCCC2)[C@@H](c2ccc(F)cc2)S1	ZINC000085411910	564072859	/nfs/dbraw/zinc/07/28/59/564072859.db2.gz	QSJDIASRIAVKNQ-MRXNPFEDSA-N	-1	1	345.443	4.707	50	0		EJAAMM
CC1=Nc2c(c(=O)[n-]n2C2CCCCC2)[C@@H](c2cccc(F)c2)S1	ZINC000085411937	564072866	/nfs/dbraw/zinc/07/28/66/564072866.db2.gz	WWWKFZZBEKLUPO-MRXNPFEDSA-N	-1	1	345.443	4.707	50	0		EJAAMM
CC(C)(C)c1ccccc1[N-]S(=O)(=O)c1ccc2ccccc2c1	ZINC000007056480	564103958	/nfs/dbraw/zinc/10/39/58/564103958.db2.gz	NYPMQFFKVAUOGV-UHFFFAOYSA-N	-1	1	339.460	4.938	50	0		EJAAMM
Cc1nc2ccc([N-]S(=O)(=O)c3ccc(C(C)C)cc3)cc2s1	ZINC000002629268	564151420	/nfs/dbraw/zinc/15/14/20/564151420.db2.gz	WOUBVOZXBYQXHN-UHFFFAOYSA-N	-1	1	346.477	4.529	50	0		EJAAMM
CCCCOc1ccc(C=C2SC(=S)[N-]C2=O)cc1OCC	ZINC000056696462	214384914	/nfs/dbraw/zinc/38/49/14/214384914.db2.gz	HJICRLBGEZDSIF-GXDHUFHOSA-N	-1	1	337.466	4.593	50	0		EJAAMM
CCCCSc1nc2c(c(=O)[n-]1)[C@](C)(CC)Cc1ccccc1-2	ZINC000003771730	210075580	/nfs/dbraw/zinc/07/55/80/210075580.db2.gz	JYQGLDPFPBHVAS-LJQANCHMSA-N	-1	1	328.481	4.553	50	0		EJAAMM
Cc1ccccc1C(=O)Nc1ccc([O-])c(-c2nc3ccccc3o2)c1	ZINC000000175998	209465316	/nfs/dbraw/zinc/46/53/16/209465316.db2.gz	IKLLVFQOYBATTC-UHFFFAOYSA-N	-1	1	344.370	4.761	50	0	biogenic	EJAAMM
O=C(Nc1ccc([O-])c(-c2nc3ccccc3o2)c1)c1ccccc1F	ZINC000000175992	209464205	/nfs/dbraw/zinc/46/42/05/209464205.db2.gz	CQKKLCMEVVARNS-UHFFFAOYSA-N	-1	1	348.333	4.592	50	0	biogenic	EJAAMM
CCCCSc1nc(C)c(Cc2cccc3ccccc32)c(=O)[n-]1	ZINC000008769810	211003256	/nfs/dbraw/zinc/00/32/56/211003256.db2.gz	GDFUAWSFZJDGCM-UHFFFAOYSA-N	-1	1	338.476	4.715	50	0		EJAAMM
Cc1ccc(C(=O)Nc2ccc([O-])c(-c3nc4ccccc4o3)c2)cc1	ZINC000000176002	563252935	/nfs/dbraw/zinc/25/29/35/563252935.db2.gz	VYHHSOLPXFBPHC-UHFFFAOYSA-N	-1	1	344.370	4.761	50	0		EJAAMM
O=S(=O)([N-]c1ccc(Cl)cc1)c1ccc(-c2ccccc2)cc1	ZINC000000235807	563264183	/nfs/dbraw/zinc/26/41/83/563264183.db2.gz	CZJKUGMLMVFKEP-UHFFFAOYSA-N	-1	1	343.835	4.808	50	0		EJAAMM
CCCCc1c(C)nc(SCc2c(F)cccc2Cl)[n-]c1=O	ZINC000013463758	563698404	/nfs/dbraw/zinc/69/84/04/563698404.db2.gz	LBQCJWOAYNMZDJ-UHFFFAOYSA-N	-1	1	340.851	4.506	50	0		EJAAMM
Cc1[n-]n2c(nc(C)c(Cc3ccccc3)c2=S)c1-c1ccccc1	ZINC000005323009	564002870	/nfs/dbraw/zinc/00/28/70/564002870.db2.gz	NBJKSSKPHBACKU-UHFFFAOYSA-N	-1	1	345.471	4.893	50	0		EJAAMM
O=C1[N-]C(=S)SC1=Cc1cccc(OCc2ccccc2)c1	ZINC000001199747	564012992	/nfs/dbraw/zinc/01/29/92/564012992.db2.gz	CPLDJHALZBPVNS-XNTDXEJSSA-N	-1	1	327.430	4.595	50	0		EJAAMM
CCCCc1ccc([N-]S(=O)(=O)c2cccc3ccccc32)cc1	ZINC000002841407	564013449	/nfs/dbraw/zinc/01/34/49/564013449.db2.gz	KRPLFVMVFYXJKX-UHFFFAOYSA-N	-1	1	339.460	4.983	50	0		EJAAMM
Cc1ccc([C@@H](Nc2ccc(C(C)(C)C)cc2)[P@](=O)([O-])O)cc1	ZINC000024769690	564033693	/nfs/dbraw/zinc/03/36/93/564033693.db2.gz	FSSYHJFBZGETBD-KRWDZBQOSA-N	-1	1	333.368	4.581	50	0		EJAAMM
Cc1ccc(S(=O)(=O)[N-]c2ccccc2-c2ccccc2)cc1C	ZINC000002643047	564151718	/nfs/dbraw/zinc/15/17/18/564151718.db2.gz	IQNOYMCGOALXJV-UHFFFAOYSA-N	-1	1	337.444	4.771	50	0		EJAAMM
O=c1[n-]c(-c2ccc(F)cc2)nc2c1Cc1c(ccc3ccccc31)O2	ZINC000004169849	210138653	/nfs/dbraw/zinc/13/86/53/210138653.db2.gz	VHGJGRYECPZNMI-UHFFFAOYSA-N	-1	1	344.345	4.838	50	0		EJAAMM
Cc1ccc(OCc2n[n-]c(=S)n2C2CCCCC2)c2c1CCC2	ZINC000000080996	563218490	/nfs/dbraw/zinc/21/84/90/563218490.db2.gz	KUDQAAPHWVEDCR-UHFFFAOYSA-N	-1	1	343.496	4.822	50	0		EJAAMM
Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc(C(C)(C)C)cc1	ZINC000000364208	563295380	/nfs/dbraw/zinc/29/53/80/563295380.db2.gz	MRSYXSPFHZHEHF-UHFFFAOYSA-N	-1	1	337.872	4.747	50	0		EJAAMM
O=C([O-])c1ccc(CNCc2ccc(-c3cccc(Cl)c3)o2)cc1	ZINC000007524850	563604241	/nfs/dbraw/zinc/60/42/41/563604241.db2.gz	WRLTZXFNZFQQQQ-UHFFFAOYSA-N	-1	1	341.794	4.588	50	0		EJAAMM
CCn1c(CSCc2c(Cl)cccc2Cl)n[n-]c1=S	ZINC000015924010	563800108	/nfs/dbraw/zinc/80/01/08/563800108.db2.gz	MZLUKFIIDUVGRL-UHFFFAOYSA-N	-1	1	334.297	4.701	50	0		EJAAMM
O=c1oc2c(cc([O-])cc2-c2cc(C(F)(F)F)ccc2Cl)s1	ZINC000000211629	563999202	/nfs/dbraw/zinc/99/92/02/563999202.db2.gz	AAVFBARFNBCGIP-UHFFFAOYSA-N	-1	1	346.713	4.899	50	0		EJAAMM
CC1=Nc2c(c(=O)[n-]n2C(C)C)[C@H](c2ccc(F)cc2Cl)S1	ZINC000071286221	564110939	/nfs/dbraw/zinc/11/09/39/564110939.db2.gz	DDHORWPFYRCCKH-ZDUSSCGKSA-N	-1	1	339.823	4.848	50	0		EJAAMM
CC(C)c1ccc([N-]S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1	ZINC000073632147	203270456	/nfs/dbraw/zinc/27/04/56/203270456.db2.gz	CLZVTIRYMSHLTN-UHFFFAOYSA-N	-1	1	343.370	4.630	50	0		EJAAMM
CCCCC(=O)Nc1ccc([O-])c(-c2nc3cc(C)cc(C)c3o2)c1	ZINC000009306157	211063288	/nfs/dbraw/zinc/06/32/88/211063288.db2.gz	TVFQPXSGFDYURU-UHFFFAOYSA-N	-1	1	338.407	4.946	50	0		EJAAMM
Cc1c2ccc([O-])cc2oc(=O)c1Cc1c(Cl)cccc1Cl	ZINC000000088721	563221520	/nfs/dbraw/zinc/22/15/20/563221520.db2.gz	CYMCQUQRZAYYLI-UHFFFAOYSA-N	-1	1	335.186	4.705	50	0		EJAAMM
CCc1cccc2ccc(S(=O)(=O)[N-]c3ccccc3)c(CC)c21	ZINC000000308837	563279211	/nfs/dbraw/zinc/27/92/11/563279211.db2.gz	HEPODINYQIYGMK-UHFFFAOYSA-N	-1	1	339.460	4.765	50	0		EJAAMM
[O-]c1c(Br)cc(Br)cc1-c1ccccc1	ZINC000000393336	563304405	/nfs/dbraw/zinc/30/44/05/563304405.db2.gz	FLAJYIKIPQZYAY-UHFFFAOYSA-N	-1	1	328.003	4.584	50	0		EJAAMM
CC(C)(C)c1cc(Cl)c([O-])c(NC(=O)CCc2ccccc2)c1	ZINC000000617463	563359225	/nfs/dbraw/zinc/35/92/25/563359225.db2.gz	BCGQNIYIUUABDK-UHFFFAOYSA-N	-1	1	331.843	4.914	50	0		EJAAMM
CSc1ccc(S(=O)(=O)[N-]c2c(C)cccc2C(C)C)cc1	ZINC000002868804	563458764	/nfs/dbraw/zinc/45/87/64/563458764.db2.gz	UMYPLCCHEIYLTI-UHFFFAOYSA-N	-1	1	335.494	4.641	50	0		EJAAMM
CC(C)c1ccccc1[N-]S(=O)(=O)c1ccc2ccccc2c1	ZINC000002643511	563597774	/nfs/dbraw/zinc/59/77/74/563597774.db2.gz	QKXTXAYHUPUSDF-UHFFFAOYSA-N	-1	1	325.433	4.764	50	0		EJAAMM
CC[C@@H](C)c1ccc(S(=O)(=O)[N-]c2ccccc2SC)cc1	ZINC000014257199	563756515	/nfs/dbraw/zinc/75/65/15/563756515.db2.gz	KGBLBTGSXJQABE-CYBMUJFWSA-N	-1	1	335.494	4.723	50	0		EJAAMM
CCC(CC)n1ncc(C)c1NC(=O)c1ccc2ccccc2c1[O-]	ZINC000055413950	563934789	/nfs/dbraw/zinc/93/47/89/563934789.db2.gz	JTVBKBNHOQUEIG-UHFFFAOYSA-N	-1	1	337.423	4.664	50	0		EJAAMM
Cc1cc(S(=O)(=O)[N-]c2cccc3ccccc32)ccc1Cl	ZINC000005652453	564006986	/nfs/dbraw/zinc/00/69/86/564006986.db2.gz	QENQDYBNEQDPAF-UHFFFAOYSA-N	-1	1	331.824	4.602	50	0		EJAAMM
Cc1ccc2[n-]c(-c3ccccc3)c(C(=O)c3ccccc3)c(=O)c2c1	ZINC000017111796	564011167	/nfs/dbraw/zinc/01/11/67/564011167.db2.gz	HJHPOOGFIQIFRC-UHFFFAOYSA-N	-1	1	339.394	4.735	50	0		EJAAMM
O=C1[N-]C(=S)SC1=Cc1ccccc1OCc1ccccc1	ZINC000001083950	564054314	/nfs/dbraw/zinc/05/43/14/564054314.db2.gz	MWUFOKSMESXRKW-XNTDXEJSSA-N	-1	1	327.430	4.595	50	0		EJAAMM
CSCc1cc(=O)[n-]c(SCc2ccc(Cl)c(Cl)c2)n1	ZINC000018152514	564133516	/nfs/dbraw/zinc/13/35/16/564133516.db2.gz	FFOADBXXKFJPQU-UHFFFAOYSA-N	-1	1	347.292	4.644	50	0		EJAAMM
CC1=Nc2c(c(=O)[n-]n2C(C)C)[C@H](c2ccc(OC(C)C)cc2)S1	ZINC000071285490	215754264	/nfs/dbraw/zinc/75/42/64/215754264.db2.gz	TXDPMTWNURSUOG-INIZCTEOSA-N	-1	1	345.468	4.843	50	0		EJAAMM
O=c1oc2c(cc([O-])c3c2C2c4ccccc4C3c3ccccc32)s1	ZINC000036636079	202328176	/nfs/dbraw/zinc/32/81/76/202328176.db2.gz	YBOZDYLMUPAMKQ-UHFFFAOYSA-N	-1	1	344.391	4.547	50	0		EJAAMM
Cc1cccc(-c2cc(=O)[n-]c(SCc3ccc(Cl)cc3)n2)c1	ZINC000012016207	207062863	/nfs/dbraw/zinc/06/28/63/207062863.db2.gz	YEAKOLGJMDJCRA-UHFFFAOYSA-N	-1	1	342.851	4.691	50	0		EJAAMM
Cc1cccc(-c2cc(=O)[n-]c(SCc3ccccc3Cl)n2)c1	ZINC000012016202	207062969	/nfs/dbraw/zinc/06/29/69/207062969.db2.gz	ZAWPGBRJJUKHEL-UHFFFAOYSA-N	-1	1	342.851	4.691	50	0		EJAAMM
C[C@@H]1N(C(=O)c2ccc(-c3cc([O-])c(F)c(F)c3)cc2)CCC1(C)C	ZINC000426478011	257966963	/nfs/dbraw/zinc/96/69/63/257966963.db2.gz	NNGDSXULCYOZBV-LBPRGKRZSA-N	-1	1	345.389	4.598	50	0		EJAAMM
CC(C)c1nnc([N-]C(=O)c2sc3ccccc3c2Cl)s1	ZINC000000464893	258048602	/nfs/dbraw/zinc/04/86/02/258048602.db2.gz	BCRJWQYTYBTEMJ-UHFFFAOYSA-N	-1	1	337.857	4.782	50	0		EJAAMM
CCCc1c2ccc([O-])cc2oc(=O)c1Cc1c(F)cccc1Cl	ZINC000000090189	563222168	/nfs/dbraw/zinc/22/21/68/563222168.db2.gz	WGQGETDQJYTUHH-UHFFFAOYSA-N	-1	1	346.785	4.834	50	0		EJAAMM
Cc1cc(C)c(S(=O)(=O)[N-]c2cc(Cl)cc(Cl)c2)c(C)c1	ZINC000000253043	563266844	/nfs/dbraw/zinc/26/68/44/563266844.db2.gz	AEGVGHXMGAJARF-UHFFFAOYSA-N	-1	1	344.263	4.719	50	0		EJAAMM
Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(-c3ccccc3)cc2)c1	ZINC000000514285	563339909	/nfs/dbraw/zinc/33/99/09/563339909.db2.gz	ICSHMGSVEUABOZ-UHFFFAOYSA-N	-1	1	337.444	4.771	50	0		EJAAMM
O=c1cc(-c2ccccc2)nc(SCc2c(F)cccc2Cl)[n-]1	ZINC000018028912	563847474	/nfs/dbraw/zinc/84/74/74/563847474.db2.gz	ZKPGOXQBDOUPII-UHFFFAOYSA-N	-1	1	346.814	4.522	50	0		EJAAMM
CC1=Nc2c(c(=O)[n-]n2C(C)C)[C@@H](c2c(F)cccc2Cl)S1	ZINC000071284456	563915716	/nfs/dbraw/zinc/91/57/16/563915716.db2.gz	YXIJKUSDFOMKQY-CYBMUJFWSA-N	-1	1	339.823	4.848	50	0		EJAAMM
CN(Cc1c(F)cccc1Cl)C(=O)c1cc2ccccc2cc1[O-]	ZINC000032964206	202245626	/nfs/dbraw/zinc/24/56/26/202245626.db2.gz	GQYAHHFUSLLFOZ-UHFFFAOYSA-N	-1	1	343.785	4.610	50	0		EJAAMM
CC[C@H](C)c1ccc(N[C@H](c2ccsc2)[P@](=O)([O-])O)cc1	ZINC000012526551	211399156	/nfs/dbraw/zinc/39/91/56/211399156.db2.gz	GFRMMYOFIZTLHS-NHYWBVRUSA-N	-1	1	325.370	4.550	50	0		EJAAMM
CC[C@H](C)c1ccc(N[C@@H](c2ccsc2)[P@](=O)([O-])O)cc1	ZINC000012526549	211399037	/nfs/dbraw/zinc/39/90/37/211399037.db2.gz	GFRMMYOFIZTLHS-XHDPSFHLSA-N	-1	1	325.370	4.550	50	0		EJAAMM
O=C([N-]c1nnc(C2CC2)s1)c1sc2ccccc2c1Cl	ZINC000000147183	563244862	/nfs/dbraw/zinc/24/48/62/563244862.db2.gz	GIYPHFAOEBLBMT-UHFFFAOYSA-N	-1	1	335.841	4.536	50	0		EJAAMM
O=C(Nc1ccc(Cl)cc1)c1cc2c(cc1[O-])[nH]c1ccccc12	ZINC000000400127	563305848	/nfs/dbraw/zinc/30/58/48/563305848.db2.gz	PPLNRTPNYCWODC-UHFFFAOYSA-N	-1	1	336.778	4.932	50	0		EJAAMM
CCCCCc1c(C)nc(SCc2ccccc2Cl)[n-]c1=O	ZINC000002191062	563426614	/nfs/dbraw/zinc/42/66/14/563426614.db2.gz	GGFHNLLYQZYOBI-UHFFFAOYSA-N	-1	1	336.888	4.757	50	0		EJAAMM
CC(C)Cn1c(-c2cccc(OC(F)(F)C(F)F)c2)n[n-]c1=S	ZINC000002792275	563616309	/nfs/dbraw/zinc/61/63/09/563616309.db2.gz	RFUWTSAVQHXLLA-UHFFFAOYSA-N	-1	1	349.353	4.500	50	0		EJAAMM
O=C([O-])c1ccc(Cl)c(-c2ccc(CNCc3cccs3)o2)c1	ZINC000013730491	563719504	/nfs/dbraw/zinc/71/95/04/563719504.db2.gz	BIDIREDHOHYUGV-UHFFFAOYSA-N	-1	1	347.823	4.650	50	0		EJAAMM
CC(C)c1ccccc1[N-]S(=O)(=O)c1ccc(C(C)(C)C)cc1	ZINC000014255745	563756015	/nfs/dbraw/zinc/75/60/15/563756015.db2.gz	BFYFINXEEXHNAH-UHFFFAOYSA-N	-1	1	331.481	4.908	50	0		EJAAMM
[O-]c1ccc(/C=C/c2ccc3cccc(O)c3n2)cc1Br	ZINC000015015612	563772214	/nfs/dbraw/zinc/77/22/14/563772214.db2.gz	LYRHKHXPDLTBIP-QPJJXVBHSA-N	-1	1	342.192	4.579	50	0		EJAAMM
S=c1[n-]nc(-c2ccc(Br)cc2)n1C1CCCCC1	ZINC000017971898	563846682	/nfs/dbraw/zinc/84/66/82/563846682.db2.gz	UYOIYFDTAGFHFP-UHFFFAOYSA-N	-1	1	338.274	4.875	50	0		EJAAMM
Cc1cc2nc(-c3ccc(NC(=O)c4ccco4)cc3[O-])oc2cc1C	ZINC000001206897	563917817	/nfs/dbraw/zinc/91/78/17/563917817.db2.gz	PQAAKYGWTWSOCR-UHFFFAOYSA-N	-1	1	348.358	4.663	50	0		EJAAMM
CC(C)c1ccc(S(=O)(=O)[N-]c2ccccc2C(C)(C)C)cc1	ZINC000007056496	564103993	/nfs/dbraw/zinc/10/39/93/564103993.db2.gz	DGVHOBWIHSBHML-UHFFFAOYSA-N	-1	1	331.481	4.908	50	0		EJAAMM
O=S(=O)([N-]c1ccc2oc3ccccc3c2c1)c1ccc(F)cc1	ZINC000007056000	564103997	/nfs/dbraw/zinc/10/39/97/564103997.db2.gz	AFWXXUMCAMYREE-UHFFFAOYSA-N	-1	1	341.363	4.526	50	0		EJAAMM
Cc1c([O-])c(-c2cc3ccccc3[nH]2)cc2c3c(c(=O)oc12)CCCC3	ZINC000096343743	564146818	/nfs/dbraw/zinc/14/68/18/564146818.db2.gz	VMSULVAIQUECDX-UHFFFAOYSA-N	-1	1	345.398	4.834	50	0		EJAAMM
Cc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)oc2ccccc23)cc1	ZINC000003991820	210096603	/nfs/dbraw/zinc/09/66/03/210096603.db2.gz	LGZGHUVEDHZYFL-UHFFFAOYSA-N	-1	1	337.400	4.695	50	0		EJAAMM
Cc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@@H](c1ccc([O-])c(Cl)c1)N2	ZINC000033087895	202250049	/nfs/dbraw/zinc/25/00/49/202250049.db2.gz	OMMRYRVEKWNDOL-BKTGTZMESA-N	-1	1	329.827	4.989	50	0		EJAAMM
Cc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4o3)c([O-])c2)cc1	ZINC000000176015	209464167	/nfs/dbraw/zinc/46/41/67/209464167.db2.gz	JDFBNXDWHVHDLV-UHFFFAOYSA-N	-1	1	344.370	4.761	50	0		EJAAMM
Cc1ccc([N-]S(=O)(=O)c2ccc(C3CCCCC3)cc2)cc1O	ZINC000072301088	203197584	/nfs/dbraw/zinc/19/75/84/203197584.db2.gz	LJQMEDYETNGTLC-UHFFFAOYSA-N	-1	1	345.464	4.549	50	0		EJAAMM
O=C(Nc1ccc([O-])c(-c2nc3ccccc3o2)c1)c1ccc(F)cc1	ZINC000000175996	563252923	/nfs/dbraw/zinc/25/29/23/563252923.db2.gz	IJYFXEWRPTXMBE-UHFFFAOYSA-N	-1	1	348.333	4.592	50	0	biogenic	EJAAMM
CCc1ccccc1[N-]S(=O)(=O)c1ccc(-c2ccccc2)cc1	ZINC000000309372	563279441	/nfs/dbraw/zinc/27/94/41/563279441.db2.gz	PFHUICIPDWQMMQ-UHFFFAOYSA-N	-1	1	337.444	4.717	50	0		EJAAMM
CSc1ccc(S(=O)(=O)[N-]c2cc(Cl)cc(Cl)c2)cc1	ZINC000000571710	563350156	/nfs/dbraw/zinc/35/01/56/563350156.db2.gz	NNBSSRFUGZFXEB-UHFFFAOYSA-N	-1	1	348.276	4.516	50	0		EJAAMM
CCc1cccc(C)c1[N-]S(=O)(=O)c1ccc2ccccc2c1	ZINC000000581214	563351517	/nfs/dbraw/zinc/35/15/17/563351517.db2.gz	IHWFUJYZSZHASN-UHFFFAOYSA-N	-1	1	325.433	4.511	50	0		EJAAMM
CCc1nnc([N-]C(=O)c2cc3sc4ccccc4c3s2)s1	ZINC000015584946	563787600	/nfs/dbraw/zinc/78/76/00/563787600.db2.gz	OYBPUVIQNOGSMH-UHFFFAOYSA-N	-1	1	345.474	4.782	50	0		EJAAMM
CCc1ccc2nc(-c3ccc(-c4ccc(O)cc4)cc3)[n-]c(=O)c2c1	ZINC000060797569	563974806	/nfs/dbraw/zinc/97/48/06/563974806.db2.gz	ZXCNFRFLUDXCRV-UHFFFAOYSA-N	-1	1	342.398	4.525	50	0		EJAAMM
O=C(Nc1ccc(-c2nc3ccccc3s2)c([O-])c1)c1ccco1	ZINC000000293818	563990305	/nfs/dbraw/zinc/99/03/05/563990305.db2.gz	CWMMQIHHDLMBAQ-UHFFFAOYSA-N	-1	1	336.372	4.514	50	0		EJAAMM
O=S(=O)([N-]c1ccccc1SC1CCCC1)c1ccccc1	ZINC000032094431	564049982	/nfs/dbraw/zinc/04/99/82/564049982.db2.gz	ZTMYNONEOGSGBB-UHFFFAOYSA-N	-1	1	333.478	4.522	50	0		EJAAMM
Cc1ccc(Nc2ccccc2[N-]S(=O)(=O)c2ccccc2)cc1	ZINC000006551246	564091987	/nfs/dbraw/zinc/09/19/87/564091987.db2.gz	COOQQVRFGRWDAK-UHFFFAOYSA-N	-1	1	338.432	4.539	50	0		EJAAMM
O=C([O-])C1=CC(=NNc2ccc(-c3ccc(O)cc3)cc2)C=CC1=O	ZINC000017147795	568423341	/nfs/dbraw/zinc/42/33/41/568423341.db2.gz	AUJMZPGZDYABQC-UHFFFAOYSA-N	-1	1	334.331	4.878	50	0		EJAAMM
CC(C)(C)C(=O)Nc1ccc(-c2nc3ccccc3s2)c([O-])c1	ZINC000004079257	210114211	/nfs/dbraw/zinc/11/42/11/210114211.db2.gz	IXWVEDOSEBLODN-UHFFFAOYSA-N	-1	1	326.421	4.654	50	0		EJAAMM
CCCCSc1nc2c(c(=O)[n-]1)[C@@](C)(CC)Cc1ccccc1-2	ZINC000003771729	210075033	/nfs/dbraw/zinc/07/50/33/210075033.db2.gz	JYQGLDPFPBHVAS-IBGZPJMESA-N	-1	1	328.481	4.553	50	0		EJAAMM
CC1=Nc2c(c(=O)[n-]n2C2CCCCCC2)[C@H](C(F)(F)F)S1	ZINC000071288789	203091268	/nfs/dbraw/zinc/09/12/68/203091268.db2.gz	AMGQDDSTMWPADL-LLVKDONJSA-N	-1	1	333.379	4.884	50	0		EJAAMM
CSc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(Cl)c2)cc1	ZINC000002871813	563459037	/nfs/dbraw/zinc/45/90/37/563459037.db2.gz	IUYCGNSUUQIDCJ-UHFFFAOYSA-N	-1	1	348.276	4.516	50	0		EJAAMM
CCCc1ccc(S(=O)(=O)[N-]c2cccc3ccccc32)cc1	ZINC000014256995	563756503	/nfs/dbraw/zinc/75/65/03/563756503.db2.gz	NBXSOBWXHYDQJC-UHFFFAOYSA-N	-1	1	325.433	4.593	50	0		EJAAMM
CC(C)c1ccc([N-]S(=O)(=O)c2ccc3ccccc3c2)cc1	ZINC000003093863	563912238	/nfs/dbraw/zinc/91/22/38/563912238.db2.gz	ORXBNMIKTYQHFM-UHFFFAOYSA-N	-1	1	325.433	4.764	50	0		EJAAMM
CC1=Nc2c(c(=O)[n-]n2C(C)C)[C@H](c2c(F)cccc2Cl)S1	ZINC000071284455	563915733	/nfs/dbraw/zinc/91/57/33/563915733.db2.gz	YXIJKUSDFOMKQY-ZDUSSCGKSA-N	-1	1	339.823	4.848	50	0		EJAAMM
Cc1ccc(N[C@H](c2ccc(C(C)C)cc2)[P@](=O)([O-])O)cc1F	ZINC000012947534	564079761	/nfs/dbraw/zinc/07/97/61/564079761.db2.gz	QSVQBTGIFVSMHU-KRWDZBQOSA-N	-1	1	337.331	4.546	50	0		EJAAMM
Cc1nc(SCc2ccc(Cl)cc2)[n-]c(=O)c1CCC(C)C	ZINC000016844530	564113816	/nfs/dbraw/zinc/11/38/16/564113816.db2.gz	CSWSPRCSKUDLHO-UHFFFAOYSA-N	-1	1	336.888	4.613	50	0		EJAAMM
Cc1cc(SCc2cc(=O)oc3cc([O-])ccc23)nc2ccccc12	ZINC000020882542	212181237	/nfs/dbraw/zinc/18/12/37/212181237.db2.gz	AIRKFJUQPFHXDZ-UHFFFAOYSA-N	-1	1	349.411	4.648	50	0		EJAAMM
CC1=Nc2c(c(=O)[n-]n2C2CCCCCC2)[C@@H](C(F)(F)F)S1	ZINC000071288791	203091745	/nfs/dbraw/zinc/09/17/45/203091745.db2.gz	AMGQDDSTMWPADL-NSHDSACASA-N	-1	1	333.379	4.884	50	0		EJAAMM
O=C(Nc1ccc(-c2nc3ccccc3s2)c([O-])c1)c1ccccc1	ZINC000000105925	563227651	/nfs/dbraw/zinc/22/76/51/563227651.db2.gz	FEYJGIMRZKUZQS-UHFFFAOYSA-N	-1	1	346.411	4.921	50	0		EJAAMM
Cc1ccc([N-]S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1C	ZINC000000309338	563279555	/nfs/dbraw/zinc/27/95/55/563279555.db2.gz	PPMMMJNEVMYOQJ-UHFFFAOYSA-N	-1	1	337.444	4.771	50	0		EJAAMM
Cc1ccc([N-]S(=O)(=O)c2ccc3ccccc3c2)cc1Cl	ZINC000000363047	563294756	/nfs/dbraw/zinc/29/47/56/563294756.db2.gz	HNDAINUPNTYJHV-UHFFFAOYSA-N	-1	1	331.824	4.602	50	0		EJAAMM
Cc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc2ccccc2c1	ZINC000000399297	563305626	/nfs/dbraw/zinc/30/56/26/563305626.db2.gz	ZTCUJRSHRGRYSA-UHFFFAOYSA-N	-1	1	331.824	4.602	50	0		EJAAMM
O=S(=O)([N-]c1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1	ZINC000002841446	563454636	/nfs/dbraw/zinc/45/46/36/563454636.db2.gz	QTAIFNCQQGESCU-UHFFFAOYSA-N	-1	1	343.835	4.808	50	0		EJAAMM
Cc1cc(Cl)ccc1OCc1n[n-]c(=S)n1C1CCCCC1	ZINC000006404293	563567617	/nfs/dbraw/zinc/56/76/17/563567617.db2.gz	LVMPLXRDTPIULA-UHFFFAOYSA-N	-1	1	337.876	4.987	50	0		EJAAMM
CCCCn1c(-c2cccc(OC(F)(F)C(F)F)c2)n[n-]c1=S	ZINC000002792696	563616270	/nfs/dbraw/zinc/61/62/70/563616270.db2.gz	OCYJPLUVWFEUNM-UHFFFAOYSA-N	-1	1	349.353	4.644	50	0		EJAAMM
CCCCC(=O)Nc1ccc([O-])c(-c2nc3cc(CC)ccc3o2)c1	ZINC000012651615	563666878	/nfs/dbraw/zinc/66/68/78/563666878.db2.gz	IJVCDUMKKXMOMG-UHFFFAOYSA-N	-1	1	338.407	4.892	50	0		EJAAMM
Cc1ccc(S(=O)(=O)[N-]c2ccccc2-c2ccccc2)c(C)c1	ZINC000013948784	563966486	/nfs/dbraw/zinc/96/64/86/563966486.db2.gz	XEUGQYPFTNMFSC-UHFFFAOYSA-N	-1	1	337.444	4.771	50	0		EJAAMM
O=c1oc2c(cc([O-])cc2-c2ccc(SC(F)F)cc2)s1	ZINC000000033733	563967792	/nfs/dbraw/zinc/96/77/92/563967792.db2.gz	QHQKHUSTTVWBQF-UHFFFAOYSA-N	-1	1	326.345	4.542	50	0		EJAAMM
Cc1cc(S(=O)(=O)[N-]c2cccc(Cl)c2C)c(C)cc1Cl	ZINC000011613728	563981235	/nfs/dbraw/zinc/98/12/35/563981235.db2.gz	ZOVIXNCOZCURLF-UHFFFAOYSA-N	-1	1	344.263	4.719	50	0		EJAAMM
O=C(Nc1cccc(Br)c1)c1cc2ccccc2cc1[O-]	ZINC000000291004	563990293	/nfs/dbraw/zinc/99/02/93/563990293.db2.gz	YKQVRUACBLLTAU-UHFFFAOYSA-N	-1	1	342.192	4.560	50	0		EJAAMM
Cc1cc2nc(-c3cc(NC(=O)CC(C)C)ccc3[O-])oc2c(C)c1	ZINC000009341031	563999718	/nfs/dbraw/zinc/99/97/18/563999718.db2.gz	VMGLBFFBNMFHFI-UHFFFAOYSA-N	-1	1	338.407	4.802	50	0		EJAAMM
O=c1cc(OCc2ccccc2)cc2oc(-c3ccccc3)cc([O-])c1-2	ZINC000018107177	564018047	/nfs/dbraw/zinc/01/80/47/564018047.db2.gz	HIYMWHBMOOSAEF-UHFFFAOYSA-N	-1	1	344.366	4.745	50	0	biogenic	EJAAMM
Cc1ccc2c(c1)Cc1c(=O)[n-]c(-c3ccc(C(C)C)cc3)nc1O2	ZINC000006748474	564096999	/nfs/dbraw/zinc/09/69/99/564096999.db2.gz	KFTBLALHROMSBH-UHFFFAOYSA-N	-1	1	332.403	4.978	50	0		EJAAMM
Cc1nsc([N-]C(=O)c2sc3cccc(Cl)c3c2Cl)n1	ZINC000027756411	564134381	/nfs/dbraw/zinc/13/43/81/564134381.db2.gz	HDODRNSZHYUIMR-UHFFFAOYSA-N	-1	1	344.248	4.620	50	0		EJAAMM
CCCc1cc(=O)oc2c(C)c([O-])c(-c3cc4ccccc4[nH]3)cc12	ZINC000096343745	564146829	/nfs/dbraw/zinc/14/68/29/564146829.db2.gz	QUUBIGFJXHUWQP-UHFFFAOYSA-N	-1	1	333.387	4.908	50	0		EJAAMM
[O-]c1ccc(Br)c2ccc(/C=C/c3ccccc3)nc12	ZINC000004123414	564160795	/nfs/dbraw/zinc/16/07/95/564160795.db2.gz	KFPUWEHIFCXYCB-VOTSOKGWSA-N	-1	1	326.193	4.873	50	0		EJAAMM
Cc1cc2cc([N-]S(=O)(=O)c3ccc(C(C)(C)C)cc3)ccc2[nH]1	ZINC000031721934	202208615	/nfs/dbraw/zinc/20/86/15/202208615.db2.gz	JNJCWRFLXCZJRM-UHFFFAOYSA-N	-1	1	342.464	4.575	50	0		EJAAMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)c2ccccc12	ZINC000012291234	211333119	/nfs/dbraw/zinc/33/31/19/211333119.db2.gz	NMQDYJWZZBLEJW-UHFFFAOYSA-N	-1	1	331.824	4.602	50	0		EJAAMM
Cc1cccc(C(=O)Nc2ccc(-c3nc4ccccc4o3)c([O-])c2)c1	ZINC000000176013	563253060	/nfs/dbraw/zinc/25/30/60/563253060.db2.gz	GNVWIEXAJSAZES-UHFFFAOYSA-N	-1	1	344.370	4.761	50	0		EJAAMM
S=c1[n-]nc(CSCc2ccccc2)n1CCc1ccccc1	ZINC000017071480	563834689	/nfs/dbraw/zinc/83/46/89/563834689.db2.gz	HFZAAWRMSRLUDQ-UHFFFAOYSA-N	-1	1	341.505	4.617	50	0		EJAAMM
COc1ccc(-c2ncnc(C(F)(F)F)c2-c2ccccc2)c([O-])c1	ZINC000005388959	564003479	/nfs/dbraw/zinc/00/34/79/564003479.db2.gz	GJGPXFKFNFQCCC-UHFFFAOYSA-N	-1	1	346.308	4.544	50	0		EJAAMM
CC1=Nc2c(c(=O)[n-]n2C2CCCCC2)[C@H](c2ccc(F)cc2)S1	ZINC000085411909	564072871	/nfs/dbraw/zinc/07/28/71/564072871.db2.gz	QSJDIASRIAVKNQ-INIZCTEOSA-N	-1	1	345.443	4.707	50	0		EJAAMM
Cc1ccc2c(c1)Cc1c(=O)[n-]c(-c3cccc(OC(C)C)c3)nc1O2	ZINC000006748552	564097053	/nfs/dbraw/zinc/09/70/53/564097053.db2.gz	UWLFURMUXCUVJU-UHFFFAOYSA-N	-1	1	348.402	4.641	50	0		EJAAMM
Cc1cc(C)c([N-]S(=O)(=O)c2cc(Cl)cc(Cl)c2)c(C)c1	ZINC000006919644	564101350	/nfs/dbraw/zinc/10/13/50/564101350.db2.gz	PXTVTNHZWSDTIH-UHFFFAOYSA-N	-1	1	344.263	4.719	50	0		EJAAMM
CC1=Nc2c(c(=O)[n-]n2C(C)C)[C@@H](c2ccc(F)cc2Cl)S1	ZINC000071286223	564110951	/nfs/dbraw/zinc/11/09/51/564110951.db2.gz	DDHORWPFYRCCKH-CYBMUJFWSA-N	-1	1	339.823	4.848	50	0		EJAAMM
Cc1cc2cc([N-]S(=O)(=O)c3c(C)c(C)cc(C)c3C)ccc2[nH]1	ZINC000031721957	564159753	/nfs/dbraw/zinc/15/97/53/564159753.db2.gz	HWMJFOFKBBECGQ-UHFFFAOYSA-N	-1	1	342.464	4.511	50	0		EJAAMM
Cc1c2ccc([O-])cc2oc(=O)c1Cc1ccc(Cl)c(Cl)c1	ZINC000000090384	563222181	/nfs/dbraw/zinc/22/21/81/563222181.db2.gz	VVGLWVPVTNZKPO-UHFFFAOYSA-N	-1	1	335.186	4.705	50	0		EJAAMM
O=C(Nc1ccc([O-])c(-c2nc3ccccc3o2)c1)c1cccc(F)c1	ZINC000000175995	563252979	/nfs/dbraw/zinc/25/29/79/563252979.db2.gz	ABAQMLXCROLYOS-UHFFFAOYSA-N	-1	1	348.333	4.592	50	0		EJAAMM
Cc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc(C(C)(C)C)cc1	ZINC000000362567	563294477	/nfs/dbraw/zinc/29/44/77/563294477.db2.gz	JDCPDFHGBOAVEH-UHFFFAOYSA-N	-1	1	337.872	4.747	50	0		EJAAMM
Cc1ccc(-c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)cc1	ZINC000000465062	563328063	/nfs/dbraw/zinc/32/80/63/563328063.db2.gz	MVOBMAHOTSMHBR-UHFFFAOYSA-N	-1	1	341.407	4.602	50	0		EJAAMM
CCCCCc1c(C)nc(SCc2cc(C)ccc2C)[n-]c1=O	ZINC000002191061	563426589	/nfs/dbraw/zinc/42/65/89/563426589.db2.gz	GNCBHHFXYFAZRI-UHFFFAOYSA-N	-1	1	330.497	4.720	50	0		EJAAMM
O=C(CCSc1ccc(Br)cc1)c1ccc([O-])cc1	ZINC000002519802	563438409	/nfs/dbraw/zinc/43/84/09/563438409.db2.gz	XKRQCXFHCLCIBC-UHFFFAOYSA-N	-1	1	337.238	4.520	50	0		EJAAMM
Cc1cc(S(=O)(=O)[N-]c2ccc(-c3ccccc3)cc2)c(C)s1	ZINC000000104094	563986422	/nfs/dbraw/zinc/98/64/22/563986422.db2.gz	LBUNJHSGBOXMBB-UHFFFAOYSA-N	-1	1	343.473	4.833	50	0		EJAAMM
CC1=Nc2c(c(=O)[n-]n2C2CCCCC2)[C@H](c2cccc(F)c2)S1	ZINC000085411932	564072884	/nfs/dbraw/zinc/07/28/84/564072884.db2.gz	WWWKFZZBEKLUPO-INIZCTEOSA-N	-1	1	345.443	4.707	50	0		EJAAMM
Cc1cccc2c1Oc1nc(-c3ccc(C(C)C)cc3)[n-]c(=O)c1C2	ZINC000006748493	564097033	/nfs/dbraw/zinc/09/70/33/564097033.db2.gz	OGRNGDGZEKRTOR-UHFFFAOYSA-N	-1	1	332.403	4.978	50	0		EJAAMM
Fc1ccccc1[N-]c1nnc(Sc2nc3ccccc3o2)s1	ZINC000089874940	564114652	/nfs/dbraw/zinc/11/46/52/564114652.db2.gz	SDGWOHJOLGLVPR-UHFFFAOYSA-N	-1	1	344.396	4.713	50	0		EJAAMM
CC(C)c1ccccc1[N-]S(=O)(=O)c1cccc(C(F)(F)F)c1	ZINC000013041420	564135973	/nfs/dbraw/zinc/13/59/73/564135973.db2.gz	QHNMDKYCDRJFQA-UHFFFAOYSA-N	-1	1	343.370	4.630	50	0		EJAAMM
O=c1[n-]c(SCc2cc(F)cc(F)c2)nc2c3ccccc3oc21	ZINC000067259873	564165476	/nfs/dbraw/zinc/16/54/76/564165476.db2.gz	JINAFVGBFSARRL-UHFFFAOYSA-N	-1	1	344.342	4.652	50	0		EJAAMM
O=C(Nc1ccc(-c2nc3ccccc3o2)c([O-])c1)c1ccccc1F	ZINC000000176007	209465167	/nfs/dbraw/zinc/46/51/67/209465167.db2.gz	POUVGHAFBOFLIV-UHFFFAOYSA-N	-1	1	348.333	4.592	50	0		EJAAMM
O=c1[n-]c(-c2ccccc2)nc2c1C1(CCCCC1)Cc1ccccc1-2	ZINC000005072891	210384473	/nfs/dbraw/zinc/38/44/73/210384473.db2.gz	IHNWXFNDISMGIL-UHFFFAOYSA-N	-1	1	342.442	4.862	50	0	biogenic	EJAAMM
CCCc1nnc([N-]C(=O)c2sc3ccccc3c2Cl)s1	ZINC000000617393	563359122	/nfs/dbraw/zinc/35/91/22/563359122.db2.gz	BMTHLXMNCZUKQV-UHFFFAOYSA-N	-1	1	337.857	4.611	50	0		EJAAMM
CC(C)(C)c1ccc(S(=O)(=O)[N-]c2ccc3ccccc3c2)cc1	ZINC000000354429	563290842	/nfs/dbraw/zinc/29/08/42/563290842.db2.gz	HROMQDGFIJITBS-UHFFFAOYSA-N	-1	1	339.460	4.938	50	0		EJAAMM
O=C1[N-]C(=O)C(=Cc2ccccc2Sc2ccc(Cl)cc2)S1	ZINC000001059885	563371889	/nfs/dbraw/zinc/37/18/89/563371889.db2.gz	RFSAWOQPBOWPJM-NTEUORMPSA-N	-1	1	347.848	4.815	50	0		EJAAMM
CCn1c(CN2c3ccccc3Sc3ccccc32)n[n-]c1=S	ZINC000013658293	563707555	/nfs/dbraw/zinc/70/75/55/563707555.db2.gz	SQJPIBBQPYVNGJ-UHFFFAOYSA-N	-1	1	340.477	4.763	50	0		EJAAMM
CC[C@H](C)c1ccc(S(=O)(=O)[N-]c2ccccc2SC)cc1	ZINC000014257200	563756392	/nfs/dbraw/zinc/75/63/92/563756392.db2.gz	KGBLBTGSXJQABE-ZDUSSCGKSA-N	-1	1	335.494	4.723	50	0		EJAAMM
Cc1cc(C)c(C)c(S(=O)(=O)[N-]c2cccc3ccccc32)c1C	ZINC000006316947	564084562	/nfs/dbraw/zinc/08/45/62/564084562.db2.gz	ILYWIYKUKUYDIX-UHFFFAOYSA-N	-1	1	339.460	4.874	50	0		EJAAMM
CCCc1ccc(S(=O)(=O)[N-]c2ccccc2C(C)(C)C)cc1	ZINC000006415682	564085633	/nfs/dbraw/zinc/08/56/33/564085633.db2.gz	VIRGGGMOLRIBNX-UHFFFAOYSA-N	-1	1	331.481	4.737	50	0		EJAAMM
C[C@H]1N(C(=O)c2ccc(-c3cc([O-])c(F)c(F)c3)cc2)CCC1(C)C	ZINC000426478010	564093820	/nfs/dbraw/zinc/09/38/20/564093820.db2.gz	NNGDSXULCYOZBV-GFCCVEGCSA-N	-1	1	345.389	4.598	50	0		EJAAMM
CC(C)Cn1c(Cn2c3ccccc3c3ccccc32)n[n-]c1=S	ZINC000004336318	210174080	/nfs/dbraw/zinc/17/40/80/210174080.db2.gz	DGABRXZSMGQOCN-UHFFFAOYSA-N	-1	1	336.464	4.753	50	0		EJAAMM
Cc1cc(C)c(S(=O)(=O)[N-]c2cccc3ccccc32)c(C)c1	ZINC000004134534	210129279	/nfs/dbraw/zinc/12/92/79/210129279.db2.gz	SYWRHAGHENJBMF-UHFFFAOYSA-N	-1	1	325.433	4.566	50	0		EJAAMM
O=c1[n-]c(SCc2cccc(F)c2)nc2c3ccccc3oc21	ZINC000067259870	215128663	/nfs/dbraw/zinc/12/86/63/215128663.db2.gz	MWEHCAWQUYLQPL-UHFFFAOYSA-N	-1	1	326.352	4.513	50	0		EJAAMM
CC(C)Sc1nc2c(c(=O)[n-]1)[C@H](C1CCCC1)Cc1ccccc1-2	ZINC000009667338	211112713	/nfs/dbraw/zinc/11/27/13/211112713.db2.gz	JUEYZSRDJXQDCM-INIZCTEOSA-N	-1	1	340.492	4.767	50	0		EJAAMM
CSc1ccccc1[N-]C(=O)c1ncc(-c2ccc(Cl)cc2)o1	ZINC000009322453	211068441	/nfs/dbraw/zinc/06/84/41/211068441.db2.gz	IQMBKCQKNBTCLP-UHFFFAOYSA-N	-1	1	344.823	4.969	50	0		EJAAMM
Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc2ccccc2c1	ZINC000000038954	563212445	/nfs/dbraw/zinc/21/24/45/563212445.db2.gz	OKZQVVNSUDXNHI-UHFFFAOYSA-N	-1	1	331.824	4.602	50	0		EJAAMM
S=c1[n-]nc(-c2ccccc2Br)n1C1CCCCC1	ZINC000000071480	563215441	/nfs/dbraw/zinc/21/54/41/563215441.db2.gz	PABXUZQWJPPXDT-UHFFFAOYSA-N	-1	1	338.274	4.875	50	0		EJAAMM
O=C(Nc1ccc(-c2nc3ccccc3o2)c([O-])c1)c1cccc(F)c1	ZINC000000176008	563252955	/nfs/dbraw/zinc/25/29/55/563252955.db2.gz	PMHWTQIWUFDJMJ-UHFFFAOYSA-N	-1	1	348.333	4.592	50	0		EJAAMM
O=S(=O)([N-]c1ccc2ccccc2c1)c1ccc2ccccc2c1	ZINC000000383606	563300983	/nfs/dbraw/zinc/30/09/83/563300983.db2.gz	JXLOZDQXXPLHKC-UHFFFAOYSA-N	-1	1	333.412	4.794	50	0		EJAAMM
Cc1ccc(C)c(CSc2nc(C)c(CCC(C)C)c(=O)[n-]2)c1	ZINC000000477885	563335416	/nfs/dbraw/zinc/33/54/16/563335416.db2.gz	ATXOBWHMBIMKBU-UHFFFAOYSA-N	-1	1	330.497	4.576	50	0		EJAAMM
C[C@@H](Nc1nc(Nc2ccc(F)cc2)[n-]c(=S)n1)c1ccccc1	ZINC000013154159	563691388	/nfs/dbraw/zinc/69/13/88/563691388.db2.gz	IHDYLPVKPZSYMR-LLVKDONJSA-N	-1	1	341.415	4.590	50	0		EJAAMM
Cc1nnc([N-]C(=O)c2sc3cc(Cl)ccc3c2Cl)s1	ZINC000013746587	563720827	/nfs/dbraw/zinc/72/08/27/563720827.db2.gz	FPEJILMAZPAUEZ-UHFFFAOYSA-N	-1	1	344.248	4.620	50	0		EJAAMM
CCCCSc1nc2c(c(=O)[n-]1)C1(CCCC1)Cc1ccccc1-2	ZINC000018115239	563848910	/nfs/dbraw/zinc/84/89/10/563848910.db2.gz	ROYHJSQMYPUXNV-UHFFFAOYSA-N	-1	1	340.492	4.697	50	0	biogenic	EJAAMM
Cc1cc2nc(-c3cc(NC(=O)c4ccco4)ccc3[O-])oc2c(C)c1	ZINC000009340148	563999736	/nfs/dbraw/zinc/99/97/36/563999736.db2.gz	VXZLTRHKLRYIDH-UHFFFAOYSA-N	-1	1	348.358	4.663	50	0		EJAAMM
O=C1[N-]C(=S)SC1=Cc1ccc(OCc2ccccc2)cc1	ZINC000000973835	564012957	/nfs/dbraw/zinc/01/29/57/564012957.db2.gz	LNPKMUHSBCXBNB-XNTDXEJSSA-N	-1	1	327.430	4.595	50	0		EJAAMM
Cc1ccc(N[C@@H](c2ccc(C(C)C)cc2)[P@](=O)([O-])O)cc1F	ZINC000012947541	564079758	/nfs/dbraw/zinc/07/97/58/564079758.db2.gz	QSVQBTGIFVSMHU-QGZVFWFLSA-N	-1	1	337.331	4.546	50	0		EJAAMM