smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCOC(=O)[C@H]1[C@@H](c2cccc(OC)c2)c2c([n-][nH]c2=O)C[C@]1(C)O	ZINC000004908666	518319226	/nfs/dbraw/zinc/31/92/26/518319226.db2.gz	FXSIRFOWSICKNB-GMBSWORKSA-N	-1	1	358.394	1.908	40	30		FDEBMM
N#CCOC(=O)c1cccc(-c2ccc(/C=C3\NC(=S)[N-]C3=O)o2)c1	ZINC000005891640	526473124	/nfs/dbraw/zinc/47/31/24/526473124.db2.gz	JERJUEXNOWJWDO-LCYFTJDESA-N	-1	1	353.359	1.972	40	30		FDEBMM
C=CCN1C(=O)C(=Cc2ccc3c(c2)n(C)c(=O)n3C)C(=O)[N-]C1=S	ZINC000015013714	518704946	/nfs/dbraw/zinc/70/49/46/518704946.db2.gz	BWZYZKSTAHVPPI-FLIBITNWSA-N	-1	1	356.407	1.530	40	30		FDEBMM
CS(=O)(=O)N(CCC#N)Cc1ccc(C=C2SC(=O)[N-]C2=O)o1	ZINC000409137032	570731175	/nfs/dbraw/zinc/73/11/75/570731175.db2.gz	SXEAPCIHIIIPFO-XFFZJAGNSA-N	-1	1	355.397	1.279	40	30		FDEBMM
O=C(CSc1nnc(NN=Cc2ccncc2)[n-]1)Nc1nccs1	ZINC000020534585	527049958	/nfs/dbraw/zinc/04/99/58/527049958.db2.gz	OIKFNHPVZSJRSO-FRKPEAEDSA-N	-1	1	360.428	1.833	40	30		FDEBMM
NC(=S)N/N=C/c1cccc(CC([O-])(C(F)(F)F)C(F)(F)F)n1	ZINC000006512896	204251479	/nfs/dbraw/zinc/25/14/79/204251479.db2.gz	AZHYJALZUFPGFK-PTXOJBNSSA-N	-1	1	360.283	1.647	40	30		FDEBMM
CS[C@@H]1C(C(=O)c2ccco2)=C(CC(=O)[O-])C(=O)N1C[C@@H]1CCCO1	ZINC000062716359	522545273	/nfs/dbraw/zinc/54/52/73/522545273.db2.gz	LHFKOOCPCXVHBS-DYZYQPBXSA-N	-1	1	365.407	1.944	40	30		FDEBMM
C=CCOC(=O)[C@H]1[C@H](c2cccc(OC)c2)c2c([n-][nH]c2=O)C[C@@]1(C)O	ZINC000004908683	518318572	/nfs/dbraw/zinc/31/85/72/518318572.db2.gz	FXSIRFOWSICKNB-IDHHARJASA-N	-1	1	358.394	1.908	40	30		FDEBMM
C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OCC)c1OCC(=O)[O-]	ZINC000409067903	570718682	/nfs/dbraw/zinc/71/86/82/570718682.db2.gz	RPHZUTFGSRJLAL-UHFFFAOYSA-N	-1	1	374.349	1.027	40	30		FDEBMM
CC(=O)C(=Cn1ccc(=O)[n-]c1=S)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000005314841	204201866	/nfs/dbraw/zinc/20/18/66/204201866.db2.gz	FHYMNRJUDQLZFL-XYOKQWHBSA-N	-1	1	360.351	1.883	40	30		FDEBMM
C=CCN1C(=O)/C(=C/c2cc3c(cc2OCC)OCO3)C(=O)[N-]C1=S	ZINC000408963511	570704145	/nfs/dbraw/zinc/70/41/45/570704145.db2.gz	ZUHBHTQHQAPUML-IZZDOVSWSA-N	-1	1	360.391	1.627	40	30		FDEBMM
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc([N+](=O)[O-])c([O-])cc1O)[C@@H]1C=C[C@H]2CC1	ZINC000004188379	207006357	/nfs/dbraw/zinc/00/63/57/207006357.db2.gz	JWEYZPHISMAFPP-PKSYHCJJSA-N	-1	1	357.322	1.537	40	30		FDEBMM
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc([N+](=O)[O-])c(O)cc1[O-])[C@@H]1C=C[C@H]2CC1	ZINC000004188379	207006359	/nfs/dbraw/zinc/00/63/59/207006359.db2.gz	JWEYZPHISMAFPP-PKSYHCJJSA-N	-1	1	357.322	1.537	40	30		FDEBMM
C=CCOC(=O)[C@H]1[C@@H](c2ccc(O)c(OC)c2)c2c([n-][nH]c2=O)C[C@]1(C)O	ZINC000004908821	518318180	/nfs/dbraw/zinc/31/81/80/518318180.db2.gz	GJBZMWJRRQBNBZ-GMBSWORKSA-N	-1	1	374.393	1.614	40	30		FDEBMM
C=CCOC(=O)[C@H]1[C@@H](c2cccc(OC)c2)c2c([n-][nH]c2=O)C[C@@]1(C)O	ZINC000004908673	518318827	/nfs/dbraw/zinc/31/88/27/518318827.db2.gz	FXSIRFOWSICKNB-ZSZQSSIHSA-N	-1	1	358.394	1.908	40	30		FDEBMM
C#CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccc3c(c1)OCO3)CC(=O)N2	ZINC000004944459	518321691	/nfs/dbraw/zinc/32/16/91/518321691.db2.gz	NASXYTUXMKNLPF-JTQLQIEISA-N	-1	1	355.375	1.698	40	30		FDEBMM
C#CCOc1ccc(Br)cc1C=C1C(=O)[N-]C(=S)NC1=O	ZINC000408815793	570689174	/nfs/dbraw/zinc/68/91/74/570689174.db2.gz	UZYKVHDCEFRDGQ-UHFFFAOYSA-N	-1	1	365.208	1.375	40	30		FDEBMM
C=CCN1C(=O)/C(=C/c2ccc(N3CCOCC3)cc2C)C(=O)[N-]C1=S	ZINC000015013126	132373539	/nfs/dbraw/zinc/37/35/39/132373539.db2.gz	HGXCSPWZCGZTAB-FOWTUZBSSA-N	-1	1	371.462	1.644	40	30		FDEBMM
C#CCSc1nc2c(c(=O)[n-]1)[C@@H](c1cccc(OC)c1OC)CC(=O)N2	ZINC000004944325	518321351	/nfs/dbraw/zinc/32/13/51/518321351.db2.gz	RSXAPRCIQCTGMH-LLVKDONJSA-N	-1	1	371.418	1.987	40	30		FDEBMM
O=C([O-])CC1S/C(=N/N=C\c2ccc(Br)cc2)NC1=O	ZINC000009189446	207261539	/nfs/dbraw/zinc/26/15/39/207261539.db2.gz	BWOUJPRBGHSJCP-WFNNLQEBSA-N	-1	1	356.201	1.845	40	30		FDEBMM
O=C([O-])CC1S/C(=N/N=C\c2cccc(Br)c2)NC1=O	ZINC000005427965	219678157	/nfs/dbraw/zinc/67/81/57/219678157.db2.gz	IOACTLFRMUOGPE-WFNNLQEBSA-N	-1	1	356.201	1.845	40	30		FDEBMM
COC(=O)C(=O)C(C(=O)C=C(C)C)=C([O-])C(=O)Nc1ccc(C)cc1C	ZINC000102986915	209245310	/nfs/dbraw/zinc/24/53/10/209245310.db2.gz	RSIHBZPJVYCRFT-OAHLLOKOSA-N	-1	1	359.378	1.705	40	30		FDEBMM
COC(=O)C([O-])=C(C(=O)C=C(C)C)C(=O)C(=O)Nc1ccc(C)cc1C	ZINC000102986915	209245314	/nfs/dbraw/zinc/24/53/14/209245314.db2.gz	RSIHBZPJVYCRFT-OAHLLOKOSA-N	-1	1	359.378	1.705	40	30		FDEBMM
C=CCN1C(=O)/C(=C/c2ccccc2OCC(=O)OC)C(=O)[N-]C1=S	ZINC000408901829	263505678	/nfs/dbraw/zinc/50/56/78/263505678.db2.gz	HOZPHDOXKNYVSN-FMIVXFBMSA-N	-1	1	360.391	1.051	40	30		FDEBMM
C=CCN1C(=O)/C(=C/c2cn(CC#N)c3ccccc23)C(=O)[N-]C1=S	ZINC000408903427	570697484	/nfs/dbraw/zinc/69/74/84/570697484.db2.gz	XQQPAWCRYMSABK-GXDHUFHOSA-N	-1	1	350.403	1.978	40	30		FDEBMM
C#CCOc1c(Cl)cc(C=C2C(=O)[N-]C(=S)NC2=O)cc1OCC	ZINC000408808695	570688571	/nfs/dbraw/zinc/68/85/71/570688571.db2.gz	FDOYWKCTJJGNND-UHFFFAOYSA-N	-1	1	364.810	1.665	40	30		FDEBMM
O=C(C1=C(O)C(=O)OC12C(=O)c1ccccc1C2=O)c1ccc([O-])cc1	ZINC000066088207	221240618	/nfs/dbraw/zinc/24/06/18/221240618.db2.gz	PJOHMQCPWLTTGS-UHFFFAOYSA-N	-1	1	350.282	1.762	40	30		FDEBMM
C#CCSc1nc2c(c(=O)[n-]1)[C@@H](c1cc(OC)ccc1OC)CC(=O)N2	ZINC000004944333	518321534	/nfs/dbraw/zinc/32/15/34/518321534.db2.gz	CYDHTCRGZNIEJE-GFCCVEGCSA-N	-1	1	371.418	1.987	40	30		FDEBMM
NC(=S)N/N=C\c1cc(Br)c(O)c(Br)c1[O-]	ZINC000006132350	518364107	/nfs/dbraw/zinc/36/41/07/518364107.db2.gz	UTJSDBUUDHPLQY-OIXVIMQBSA-N	-1	1	369.038	1.790	40	30		FDEBMM
CCCc1cc(=O)[n-]c(SCC(=O)Nc2nnnn2N=C(C)C)n1	ZINC000020595826	521383775	/nfs/dbraw/zinc/38/37/75/521383775.db2.gz	WIWMVEUYCVGZFY-UHFFFAOYSA-N	-1	1	350.408	1.096	40	30		FDEBMM
COC(=O)C(=O)C(C(=O)C=C(C)C)=C([O-])C(=O)Nc1ccc(C)cc1C	ZINC000102986916	222316593	/nfs/dbraw/zinc/31/65/93/222316593.db2.gz	RSIHBZPJVYCRFT-HNNXBMFYSA-N	-1	1	359.378	1.705	40	30		FDEBMM
COC(=O)C([O-])=C(C(=O)C=C(C)C)C(=O)C(=O)Nc1ccc(C)cc1C	ZINC000102986916	222316597	/nfs/dbraw/zinc/31/65/97/222316597.db2.gz	RSIHBZPJVYCRFT-HNNXBMFYSA-N	-1	1	359.378	1.705	40	30		FDEBMM
CS[C@@H]1C(C(=O)C(F)(F)F)=C(CC(=O)[O-])C(=O)N1C[C@@H]1CCCO1	ZINC000062716403	522544106	/nfs/dbraw/zinc/54/41/06/522544106.db2.gz	VIMZLNMUGPOZJN-WPPNPWJKSA-N	-1	1	367.345	1.599	40	30		FDEBMM
C=CCOC(=O)[C@H]1[C@H](c2cccc(OC)c2)c2c([n-][nH]c2=O)C[C@]1(C)O	ZINC000004908677	210105454	/nfs/dbraw/zinc/10/54/54/210105454.db2.gz	FXSIRFOWSICKNB-OGWOLHLISA-N	-1	1	358.394	1.908	40	30		FDEBMM
Cc1ccc(S(=O)(=O)[N-]C(=O)N2CCN(c3ccccn3)CC2)cc1	ZINC000019594322	518820428	/nfs/dbraw/zinc/82/04/28/518820428.db2.gz	HTHVTUCYOKDXNY-UHFFFAOYSA-N	-1	1	360.439	1.815	40	30		FDEBMM
Cc1ccc(S(=O)(=O)N=C([O-])N2CCN(c3ccccn3)CC2)cc1	ZINC000019594322	518820434	/nfs/dbraw/zinc/82/04/34/518820434.db2.gz	HTHVTUCYOKDXNY-UHFFFAOYSA-N	-1	1	360.439	1.815	40	30		FDEBMM
COC(=O)C(=O)C(C(=O)C=C(C)C)=C([O-])C(=O)Nc1cccc(C(C)=O)c1	ZINC000102942777	222314392	/nfs/dbraw/zinc/31/43/92/222314392.db2.gz	FZRZDRPTHIRIJC-OAHLLOKOSA-N	-1	1	373.361	1.290	40	30		FDEBMM
COC(=O)C([O-])=C(C(=O)C=C(C)C)C(=O)C(=O)Nc1cccc(C(C)=O)c1	ZINC000102942777	222314397	/nfs/dbraw/zinc/31/43/97/222314397.db2.gz	FZRZDRPTHIRIJC-OAHLLOKOSA-N	-1	1	373.361	1.290	40	30		FDEBMM
O=C1[C@H]2[C@@H](C(=O)N1/N=C/c1cc([N+](=O)[O-])c([O-])cc1O)[C@H]1C=C[C@@H]2CC1	ZINC000004188378	518288716	/nfs/dbraw/zinc/28/87/16/518288716.db2.gz	JWEYZPHISMAFPP-PKXSSKLBSA-N	-1	1	357.322	1.537	40	30		FDEBMM
O=C1[C@H]2[C@@H](C(=O)N1/N=C/c1cc([N+](=O)[O-])c(O)cc1[O-])[C@H]1C=C[C@@H]2CC1	ZINC000004188378	518288722	/nfs/dbraw/zinc/28/87/22/518288722.db2.gz	JWEYZPHISMAFPP-PKXSSKLBSA-N	-1	1	357.322	1.537	40	30		FDEBMM
C=CCOc1c(Br)cc(CN=Nc2nn[n-]n2)cc1OC	ZINC000035189332	519601399	/nfs/dbraw/zinc/60/13/99/519601399.db2.gz	GTMLHWBRMDCZRG-AUWJEWJLSA-N	-1	1	353.180	1.982	40	30		FDEBMM
C#CCOc1c(Cl)cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc1OC	ZINC000009324301	518502749	/nfs/dbraw/zinc/50/27/49/518502749.db2.gz	KPXBUFXHPUBFEH-UXBLZVDNSA-N	-1	1	364.810	1.617	40	30		FDEBMM
CS[C@H]1C(C(=O)c2ccco2)=C(CC(=O)[O-])C(=O)N1C[C@@H]1CCCO1	ZINC000062716360	522544423	/nfs/dbraw/zinc/54/44/23/522544423.db2.gz	LHFKOOCPCXVHBS-BTDLBPIBSA-N	-1	1	365.407	1.944	40	30		FDEBMM
NC(=S)N/N=C\c1cccc(CC([O-])(C(F)(F)F)C(F)(F)F)n1	ZINC000005160649	204195758	/nfs/dbraw/zinc/19/57/58/204195758.db2.gz	AZHYJALZUFPGFK-IPKBDRFQSA-N	-1	1	360.283	1.647	40	30		FDEBMM
C/N=c1\scc(-c2ccc([O-])c(C(N)=O)c2)n1/N=C/c1ccccn1	ZINC000006435206	204247819	/nfs/dbraw/zinc/24/78/19/204247819.db2.gz	KPWALJRJTACKNQ-SXNKJDFPSA-N	-1	1	353.407	1.829	40	30		FDEBMM
C=CCN1C(=O)/C(=C\c2cc3c(cc2[N+](=O)[O-])OCO3)C(=O)[N-]C1=S	ZINC000006947308	518394370	/nfs/dbraw/zinc/39/43/70/518394370.db2.gz	QPOXHYCNCHLRAA-WTKPLQERSA-N	-1	1	361.335	1.136	40	30		FDEBMM
CS[C@@H]1C(C(=O)c2ccc([N+](=O)[O-])cc2)=C(CC(=O)[O-])C(=O)N1C	ZINC000062716239	522544493	/nfs/dbraw/zinc/54/44/93/522544493.db2.gz	NBULVBRLSFDZBI-OAHLLOKOSA-N	-1	1	350.352	1.710	40	30		FDEBMM
CS[C@H]1C(C(=O)C(F)(F)F)=C(CC(=O)[O-])C(=O)N1C[C@H]1CCCO1	ZINC000062716406	522545450	/nfs/dbraw/zinc/54/54/50/522545450.db2.gz	VIMZLNMUGPOZJN-UHLUBPPHSA-N	-1	1	367.345	1.599	40	30		FDEBMM
Cn1c2ccccc2c(O)c(-c2[n-][nH]c(=O)c2N=Nc2ccccc2)c1=O	ZINC000100353818	525213529	/nfs/dbraw/zinc/21/35/29/525213529.db2.gz	JFMCCDYEJFJKGC-UHFFFAOYSA-N	-1	1	361.361	1.546	40	30		FDEBMM
Nc1nn2c([n-]1)nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2=O	ZINC000103781463	525377097	/nfs/dbraw/zinc/37/70/97/525377097.db2.gz	NSYAXLPEDGGJQI-UHFFFAOYSA-N	-1	1	369.147	1.925	40	30		FDEBMM
C#CCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccc(OC)c(OC)c1)CC(=O)N2	ZINC000004944349	206185223	/nfs/dbraw/zinc/18/52/23/206185223.db2.gz	RMQSHJFFYXDAPE-LLVKDONJSA-N	-1	1	371.418	1.987	40	30		FDEBMM
CC1=C(C)C(=O)C(C(C)(C)CC(=O)n2cc(F)c(=O)[n-]c2=O)=C(C)C1=O	ZINC000001612244	204013657	/nfs/dbraw/zinc/01/36/57/204013657.db2.gz	GKIXKMWZHXJBLX-UHFFFAOYSA-N	-1	1	362.357	1.537	40	30		FDEBMM
CC(=O)N1CCc2cc(N=Nc3c(N)[n-]n(-c4ccccc4)c3=O)ccc21	ZINC000100844097	209218477	/nfs/dbraw/zinc/21/84/77/209218477.db2.gz	MJFDHQUIGGVICA-XLNRJJMWSA-N	-1	1	362.393	1.683	40	30		FDEBMM
C#CCOc1c(Cl)cc(Cl)cc1C=C1C(=O)[N-]C(=S)NC1=O	ZINC000409049648	570716401	/nfs/dbraw/zinc/71/64/01/570716401.db2.gz	XNVGWHRSIOCMGC-UHFFFAOYSA-N	-1	1	355.202	1.920	40	30		FDEBMM
CC[C@@H](CN1CCOCC1)OC(=O)N=S(=O)([O-])c1ccc(C)cc1	ZINC000016611337	522527171	/nfs/dbraw/zinc/52/71/71/522527171.db2.gz	OHJKKHXGLZIELD-AWEZNQCLSA-N	-1	1	356.444	1.725	40	30		FDEBMM
CC[C@@H](CN1CCOCC1)OC(=O)[N-]S(=O)(=O)c1ccc(C)cc1	ZINC000016611337	522527181	/nfs/dbraw/zinc/52/71/81/522527181.db2.gz	OHJKKHXGLZIELD-AWEZNQCLSA-N	-1	1	356.444	1.725	40	30		FDEBMM
C#CCOc1c(Cl)cc(C=C2C(=O)[N-]C(=S)NC2=O)cc1Cl	ZINC000409045115	570715860	/nfs/dbraw/zinc/71/58/60/570715860.db2.gz	FNSPQHDSKBLHAH-UHFFFAOYSA-N	-1	1	355.202	1.920	40	30		FDEBMM
C=CCOc1c(Br)cc(CN=Nc2nn[n-]n2)cc1OC	ZINC000006793305	207166370	/nfs/dbraw/zinc/16/63/70/207166370.db2.gz	GTMLHWBRMDCZRG-VGOFMYFVSA-N	-1	1	353.180	1.982	40	30		FDEBMM
N#Cc1cccc(NC(=O)N2CCc3nc(N4CCCC4)[n-]c(=O)c3C2)c1	ZINC000013564790	518660656	/nfs/dbraw/zinc/66/06/56/518660656.db2.gz	ZUJJXJFVXAGOHU-UHFFFAOYSA-N	-1	1	364.409	1.832	40	30		FDEBMM
C#CCOc1c(CC=C)cc(C=C2C(=O)[N-]C(=S)NC2=O)cc1OCC	ZINC000409072428	570719434	/nfs/dbraw/zinc/71/94/34/570719434.db2.gz	RXIUZIKUEIQJQM-UHFFFAOYSA-N	-1	1	370.430	1.740	40	30		FDEBMM
CS(=O)(=O)c1ccc(S(=O)(=O)[N-]c2ccc(CC#N)cc2)cc1	ZINC000029967314	208000422	/nfs/dbraw/zinc/00/04/22/208000422.db2.gz	QEUOVPRZNJPAPD-UHFFFAOYSA-N	-1	1	350.421	1.957	40	30		FDEBMM
C=CCc1c(COC)nc(N2CCN(c3cccc(OC)c3)CC2)[n-]c1=O	ZINC000022448710	263386292	/nfs/dbraw/zinc/38/62/92/263386292.db2.gz	NSYJGVXDSIZEOP-UHFFFAOYSA-N	-1	1	370.453	1.980	40	30		FDEBMM
CC[C@H](CN1CCOCC1)OC(=O)N=S(=O)([O-])c1ccc(C)cc1	ZINC000016611339	522171016	/nfs/dbraw/zinc/17/10/16/522171016.db2.gz	OHJKKHXGLZIELD-CQSZACIVSA-N	-1	1	356.444	1.725	40	30		FDEBMM
CC[C@H](CN1CCOCC1)OC(=O)[N-]S(=O)(=O)c1ccc(C)cc1	ZINC000016611339	522171024	/nfs/dbraw/zinc/17/10/24/522171024.db2.gz	OHJKKHXGLZIELD-CQSZACIVSA-N	-1	1	356.444	1.725	40	30		FDEBMM
CC(C)NC([O-])=NS(=O)(=O)c1cnccc1Nc1cccc(CO)c1	ZINC000034303655	208102898	/nfs/dbraw/zinc/10/28/98/208102898.db2.gz	WCYVLAMJCQZUCR-UHFFFAOYSA-N	-1	1	364.427	1.918	40	30	world	FDEBMM
CC(C)NC(=O)N=S(=O)([O-])c1cnccc1Nc1cccc(CO)c1	ZINC000034303655	208102903	/nfs/dbraw/zinc/10/29/03/208102903.db2.gz	WCYVLAMJCQZUCR-UHFFFAOYSA-N	-1	1	364.427	1.918	40	30	world	FDEBMM
CCc1nnc(NN=Cc2cc(Cl)cc(Br)c2[O-])n1N	ZINC000408720598	571134538	/nfs/dbraw/zinc/13/45/38/571134538.db2.gz	WJDIPHMGVZAUHZ-PJQLUOCWSA-N	-1	1	359.615	2.122	40	30		FDEBMM
C=CCN1C(=O)/C(=C/c2cc(Cl)cc(OC)c2O)C(=O)[N-]C1=S	ZINC000408903018	263506029	/nfs/dbraw/zinc/50/60/29/263506029.db2.gz	NVNZSXWEIIKTDV-UXBLZVDNSA-N	-1	1	352.799	1.867	40	30		FDEBMM
COc1cc(O)c2c(c1)CCCC([O-])=C(O)C(=O)CCC[C@H](C)OC2=O	ZINC000003982130	518282959	/nfs/dbraw/zinc/28/29/59/518282959.db2.gz	QXPNJMHRUZCEAP-OVOCMQAOSA-N	-1	1	364.394	1.520	40	30	biogenic,in-vitro	FDEBMM
C=CCOC(=O)[C@H]1[C@H](c2ccc(O)c(OC)c2)c2c([n-][nH]c2=O)C[C@]1(C)O	ZINC000004908833	518318845	/nfs/dbraw/zinc/31/88/45/518318845.db2.gz	GJBZMWJRRQBNBZ-OGWOLHLISA-N	-1	1	374.393	1.614	40	30		FDEBMM
COc1cc(/C=N\N=C2/NC(=O)C(CC(=O)[O-])S2)cc(OC)c1OC	ZINC000013547912	518660827	/nfs/dbraw/zinc/66/08/27/518660827.db2.gz	GRZBITUAWOJSNW-FQKZPNAISA-N	-1	1	367.383	1.109	40	30		FDEBMM
CS[C@@H]1C(C(=O)c2ccco2)=C(CC(=O)[O-])C(=O)N1C[C@H]1CCCO1	ZINC000062716361	522544979	/nfs/dbraw/zinc/54/49/79/522544979.db2.gz	LHFKOOCPCXVHBS-BMLIUANNSA-N	-1	1	365.407	1.944	40	30		FDEBMM
CS[C@H]1C(C(=O)c2ccc([N+](=O)[O-])cc2)=C(CC(=O)[O-])C(=O)N1C	ZINC000062716240	522545545	/nfs/dbraw/zinc/54/55/45/522545545.db2.gz	NBULVBRLSFDZBI-HNNXBMFYSA-N	-1	1	350.352	1.710	40	30		FDEBMM
C=CCN1C(=O)/C(=C/c2ccc(OCC#N)c(OCC)c2)C(=O)[N-]C1=S	ZINC000408903815	570697560	/nfs/dbraw/zinc/69/75/60/570697560.db2.gz	ZUYOWHGSVOTYQC-JLHYYAGUSA-N	-1	1	371.418	1.800	40	30		FDEBMM
CC(=O)C(=Cn1ccc(=O)[n-]c1=S)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000005724444	518354105	/nfs/dbraw/zinc/35/41/05/518354105.db2.gz	FHYMNRJUDQLZFL-WQLSENKSSA-N	-1	1	360.351	1.883	40	30		FDEBMM
C=CCN1C(=O)/C(=C/c2cccn2-c2ccc(O)cc2)C(=O)[N-]C1=S	ZINC000408967831	570705031	/nfs/dbraw/zinc/70/50/31/570705031.db2.gz	XNJQZGJFEUSJEK-RVDMUPIBSA-N	-1	1	353.403	1.996	40	30		FDEBMM
C=CCc1c(COC)nc(N2CCN(C(=O)c3ccco3)CC2)[n-]c1=O	ZINC000022448688	132374010	/nfs/dbraw/zinc/37/40/10/132374010.db2.gz	KCHIHGLNBMDUIS-UHFFFAOYSA-N	-1	1	358.398	1.200	40	30		FDEBMM
CS[C@H]1C(C(=O)c2ccco2)=C(CC(=O)[O-])C(=O)N1C[C@H]1CCCO1	ZINC000062716362	522544590	/nfs/dbraw/zinc/54/45/90/522544590.db2.gz	LHFKOOCPCXVHBS-QGHHPUGFSA-N	-1	1	365.407	1.944	40	30		FDEBMM
C#CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccc(OC)c(OC)c1)CC(=O)N2	ZINC000004944348	518322465	/nfs/dbraw/zinc/32/24/65/518322465.db2.gz	RMQSHJFFYXDAPE-NSHDSACASA-N	-1	1	371.418	1.987	40	30		FDEBMM
C=CCOC(=O)[C@H]1[C@H](c2ccc(O)c(OC)c2)c2c([n-][nH]c2=O)C[C@@]1(C)O	ZINC000004908838	210105860	/nfs/dbraw/zinc/10/58/60/210105860.db2.gz	GJBZMWJRRQBNBZ-IDHHARJASA-N	-1	1	374.393	1.614	40	30		FDEBMM
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])c([O-])cc1O)C31CC1	ZINC000019202555	211207589	/nfs/dbraw/zinc/20/75/89/211207589.db2.gz	RFANXZJDXURZHL-ZQZLKBNMSA-N	-1	1	369.333	1.537	40	30		FDEBMM
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])c(O)cc1[O-])C31CC1	ZINC000019202555	211207592	/nfs/dbraw/zinc/20/75/92/211207592.db2.gz	RFANXZJDXURZHL-ZQZLKBNMSA-N	-1	1	369.333	1.537	40	30		FDEBMM
COc1cc(/C=N\N=C2/NC(=O)C(CC(=O)[O-])S2)cc(OC)c1OC	ZINC000013547910	211039356	/nfs/dbraw/zinc/03/93/56/211039356.db2.gz	GRZBITUAWOJSNW-CRZGJZTJSA-N	-1	1	367.383	1.109	40	30		FDEBMM
C#CCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccc3c(c1)OCO3)CC(=O)N2	ZINC000004944458	518321807	/nfs/dbraw/zinc/32/18/07/518321807.db2.gz	NASXYTUXMKNLPF-SNVBAGLBSA-N	-1	1	355.375	1.698	40	30		FDEBMM
COc1cc(O)c2c(c1)CCCC([O-])=C(O)C(=O)CCC[C@H](C)OC2=O	ZINC000585660628	952936388	/nfs/dbraw/zinc/93/63/88/952936388.db2.gz	QXPNJMHRUZCEAP-BKGUAONASA-N	-1	1	364.394	1.520	40	30	biogenic,in-vitro	FDEBMM
O=C([O-])CC1S/C(=N/N=C\c2cccc(Br)c2)NC1=O	ZINC000005427963	518345016	/nfs/dbraw/zinc/34/50/16/518345016.db2.gz	IOACTLFRMUOGPE-VYJZUSIPSA-N	-1	1	356.201	1.845	40	30		FDEBMM
CS[C@@H]1C(C(=O)C(F)(F)F)=C(CC(=O)[O-])C(=O)N1C[C@H]1CCCO1	ZINC000062716405	522545688	/nfs/dbraw/zinc/54/56/88/522545688.db2.gz	VIMZLNMUGPOZJN-FUXBKTLASA-N	-1	1	367.345	1.599	40	30		FDEBMM
C=CCOc1c(CC=C)cc(C=C2C(=O)[N-]C(=S)NC2=O)cc1OC	ZINC000409066187	570718665	/nfs/dbraw/zinc/71/86/65/570718665.db2.gz	MDKXRIVBKUMLHJ-UHFFFAOYSA-N	-1	1	358.419	1.903	40	30		FDEBMM
O=C1[C@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])c([O-])cc1O)C31CC1	ZINC000005008720	518325938	/nfs/dbraw/zinc/32/59/38/518325938.db2.gz	RFANXZJDXURZHL-NDZIQZMESA-N	-1	1	369.333	1.537	40	30		FDEBMM
O=C1[C@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])c(O)cc1[O-])C31CC1	ZINC000005008720	518325946	/nfs/dbraw/zinc/32/59/46/518325946.db2.gz	RFANXZJDXURZHL-NDZIQZMESA-N	-1	1	369.333	1.537	40	30		FDEBMM
C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)OC)cc2)C(=O)[N-]C1=S	ZINC000408903771	570697599	/nfs/dbraw/zinc/69/75/99/570697599.db2.gz	YTTKJMLNXZPPJU-UKTHLTGXSA-N	-1	1	360.391	1.051	40	30		FDEBMM
COC(=O)C(=O)C(C(=O)C=C(C)C)=C([O-])C(=O)Nc1cccc(C(C)=O)c1	ZINC000102942775	222315372	/nfs/dbraw/zinc/31/53/72/222315372.db2.gz	FZRZDRPTHIRIJC-HNNXBMFYSA-N	-1	1	373.361	1.290	40	30		FDEBMM
COC(=O)C([O-])=C(C(=O)C=C(C)C)C(=O)C(=O)Nc1cccc(C(C)=O)c1	ZINC000102942775	222315375	/nfs/dbraw/zinc/31/53/75/222315375.db2.gz	FZRZDRPTHIRIJC-HNNXBMFYSA-N	-1	1	373.361	1.290	40	30		FDEBMM
CC1(C)[C@@H]2CC[C@@]1(C)C(=NNc1nc([O-])c(CC(=O)NC(N)=O)s1)C2	ZINC000011859865	518576408	/nfs/dbraw/zinc/57/64/08/518576408.db2.gz	OVPZZMJWZKQGIX-YDAVWSBLSA-N	-1	1	365.459	1.361	40	30		FDEBMM
C#CCSc1nc2c(c(=O)[n-]1)[C@H](c1cccc(OC)c1OC)CC(=O)N2	ZINC000004944324	518322318	/nfs/dbraw/zinc/32/23/18/518322318.db2.gz	RSXAPRCIQCTGMH-NSHDSACASA-N	-1	1	371.418	1.987	40	30		FDEBMM
C#CCSc1nc2c(c(=O)[n-]1)[C@H](c1cc(OC)ccc1OC)CC(=O)N2	ZINC000004944332	219629089	/nfs/dbraw/zinc/62/90/89/219629089.db2.gz	CYDHTCRGZNIEJE-LBPRGKRZSA-N	-1	1	371.418	1.987	40	30		FDEBMM
O=C([O-])CC1S/C(=N/N=C\c2ccc(Br)cc2)NC1=O	ZINC000009189445	518499439	/nfs/dbraw/zinc/49/94/39/518499439.db2.gz	BWOUJPRBGHSJCP-VYJZUSIPSA-N	-1	1	356.201	1.845	40	30		FDEBMM
C=CCc1c(COC)nc(N2CCN(c3ccccc3OC)CC2)[n-]c1=O	ZINC000022448672	263385839	/nfs/dbraw/zinc/38/58/39/263385839.db2.gz	XOTABAHBAXBPBM-UHFFFAOYSA-N	-1	1	370.453	1.980	40	30		FDEBMM
CS[C@H]1C(C(=O)C(F)(F)F)=C(CC(=O)[O-])C(=O)N1C[C@@H]1CCCO1	ZINC000062716404	522544886	/nfs/dbraw/zinc/54/48/86/522544886.db2.gz	VIMZLNMUGPOZJN-CPFSXVBKSA-N	-1	1	367.345	1.599	40	30		FDEBMM
C=CCc1c(COC)nc(N2CCN(c3ccc(OC)cc3)CC2)[n-]c1=O	ZINC000022448706	132374018	/nfs/dbraw/zinc/37/40/18/132374018.db2.gz	SRJQDJXNKRPEPE-UHFFFAOYSA-N	-1	1	370.453	1.980	40	30		FDEBMM
C=CCN1C(=O)/C(=C/c2ccc(OCC#N)c(OC)c2)C(=O)[N-]C1=S	ZINC000408903665	570697594	/nfs/dbraw/zinc/69/75/94/570697594.db2.gz	VUUGAAWZMPFZOT-FMIVXFBMSA-N	-1	1	357.391	1.410	40	30		FDEBMM
C=CCOC(=O)[C@H]1[C@@H](c2ccc(O)c(OC)c2)c2c([n-][nH]c2=O)C[C@@]1(C)O	ZINC000004908827	518318041	/nfs/dbraw/zinc/31/80/41/518318041.db2.gz	GJBZMWJRRQBNBZ-ZSZQSSIHSA-N	-1	1	374.393	1.614	40	30		FDEBMM
C=CCN1C(=O)/C(=C\c2ccccc2N2CCOCC2)C(=O)[N-]C1=S	ZINC000220844247	537496499	/nfs/dbraw/zinc/49/64/99/537496499.db2.gz	OVIVOGNEQXOLAJ-OWBHPGMISA-N	-1	1	357.435	1.336	40	30		FDEBMM
C#CCOc1c(CC=C)cc(C=C2C(=O)[N-]C(=S)NC2=O)cc1OC	ZINC000409074588	570719826	/nfs/dbraw/zinc/71/98/26/570719826.db2.gz	TZEGTHJQCRAQPE-UHFFFAOYSA-N	-1	1	356.403	1.350	40	30		FDEBMM
NC(=O)COc1c(Br)cc(Br)cc1/C=N\[O-]	ZINC000409255850	570746666	/nfs/dbraw/zinc/74/66/66/570746666.db2.gz	LJWZNMUEBYRANJ-DXNYSGJVSA-N	-1	1	351.982	1.884	40	30		FDEBMM