smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=S(=O)(C=Cc1ccccc1)[N-]c1cccc(S(=O)(=O)N=C2CCCN2)c1	ZINC000021866190	527157577	/nfs/dbraw/zinc/15/75/77/527157577.db2.gz	YBPFBBPDRMPWHA-ACCUITESSA-N	-1	3	405.501	2.570	50	30		HFEAHM
Cc1nnc(SCc2cc(=O)[n-]c(NC(=N)Nc3cccc(Cl)c3)n2)s1	ZINC000001861702	557292772	/nfs/dbraw/zinc/29/27/72/557292772.db2.gz	XOKNDWBVBXVVOD-UHFFFAOYSA-N	-1	3	407.912	2.934	50	30		HFEAHM
CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc(Cl)c1[O-]	ZINC000013147404	558523212	/nfs/dbraw/zinc/52/32/12/558523212.db2.gz	ROCPNBZZAAHRMU-QEKSWQHZSA-N	-1	3	407.850	2.700	50	30		HFEAHM
C/C(=N\N=C1/NC(=O)C[C@@H](C(=O)Nc2ccc(F)cc2)S1)c1ccc([O-])cc1	ZINC000004872083	559194538	/nfs/dbraw/zinc/19/45/38/559194538.db2.gz	OQWCUWQQJUGXIA-IMQYADFFSA-N	-1	3	400.435	2.872	50	30		HFEAHM
C=CCSc1nnc([N-]C(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)s1	ZINC000009491521	519089370	/nfs/dbraw/zinc/08/93/70/519089370.db2.gz	JDTSXEYAGRWZOX-UHFFFAOYSA-N	-1	3	418.953	2.972	50	30		HFEAHM
C=CCOc1ccc([C@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)CC(C)(C)C3)cc1OC	ZINC000004535275	557564252	/nfs/dbraw/zinc/56/42/52/557564252.db2.gz	BGVXJJLLTLNGFF-QGZVFWFLSA-N	-1	3	423.469	2.837	50	30		HFEAHM
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)c([O-])c1	ZINC000020309732	568598268	/nfs/dbraw/zinc/59/82/68/568598268.db2.gz	WBWOLBLBQRIDSL-SFHVURJKSA-N	-1	3	416.499	2.992	50	30		HFEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccc(OCc2nccn2C)cc1	ZINC000040134901	571188100	/nfs/dbraw/zinc/18/81/00/571188100.db2.gz	APLFINLXKHWNTA-UHFFFAOYSA-N	-1	3	405.458	2.747	50	30		HFEAHM
CCOC(=O)c1c([N-]C(=O)C(=O)OC)sc2c1CC[C@@](C#N)(c1ccccc1)C2	ZINC000023308818	559113637	/nfs/dbraw/zinc/11/36/37/559113637.db2.gz	ULJQESQILKOCDL-OAQYLSRUSA-N	-1	3	412.467	2.987	50	30		HFEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H](c1nc(-c2ccncc2)no1)C(C)C	ZINC000058356640	568913758	/nfs/dbraw/zinc/91/37/58/568913758.db2.gz	RPVYXXILSBTVJT-LJQANCHMSA-N	-1	3	420.473	2.755	50	30		HFEAHM
COc1cc(CCNC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)ccc1OC(F)F	ZINC000012893858	569020138	/nfs/dbraw/zinc/02/01/38/569020138.db2.gz	ZKAQSCWQOQAXTG-UHFFFAOYSA-N	-1	3	419.428	2.765	50	30		HFEAHM
CCN1C(=O)/C(=C/NN=C(C)c2ccccc2[O-])c2ccc(C3=NNC(=O)CC3)cc21	ZINC000252629156	569311392	/nfs/dbraw/zinc/31/13/92/569311392.db2.gz	TZLREEYSYBAABC-UICWQCCNSA-N	-1	3	417.469	2.728	50	30		HFEAHM
O=c1[nH]c2c3cc(F)ccc3[nH]c2c(=O)n1N=Cc1cc(Br)ccc1[O-]	ZINC000017045621	527441830	/nfs/dbraw/zinc/44/18/30/527441830.db2.gz	VPZPOPLUWGTCJM-IFRROFPPSA-N	-1	3	417.194	2.661	50	30		HFEAHM
C=C(C)COc1ccc([C@@H](CC(=O)OCC)c2oc(CO)cc(=O)c2[O-])cc1OC	ZINC000072324411	558861675	/nfs/dbraw/zinc/86/16/75/558861675.db2.gz	OQDSDBSDFAAEKQ-MRXNPFEDSA-N	-1	3	418.442	2.886	50	30	biogenic	HFEAHM
COc1cc(/C=C\C(=O)c2ccc([N-]S(C)(=O)=O)cc2)c([N+](=O)[O-])cc1OC	ZINC000098009309	559018382	/nfs/dbraw/zinc/01/83/82/559018382.db2.gz	ZUSHXLBPSJIJCN-TWGQIWQCSA-N	-1	3	406.416	2.880	50	30		HFEAHM
CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(I)c1[O-]	ZINC000101450778	560795093	/nfs/dbraw/zinc/79/50/93/560795093.db2.gz	CCEDHYCADWQTHQ-KTWKVWFASA-N	-1	3	418.256	2.927	50	30		HFEAHM
O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)C1c1ccccc1[N+](=O)[O-]	ZINC000102864446	560832445	/nfs/dbraw/zinc/83/24/45/560832445.db2.gz	NLGVHAZPJYYSMX-SELCWUDQSA-N	-1	3	410.382	2.881	50	30		HFEAHM
CCOc1cc2c(cc1CNC(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C)O[C@@H](C)C2	ZINC000024501577	560841673	/nfs/dbraw/zinc/84/16/73/560841673.db2.gz	NJHSWVIAVBCOLD-ZDUSSCGKSA-N	-1	3	409.486	2.835	50	30		HFEAHM
CCOc1cc2c(cc1CNC(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C)O[C@H](C)C2	ZINC000024501572	560841720	/nfs/dbraw/zinc/84/17/20/560841720.db2.gz	NJHSWVIAVBCOLD-CYBMUJFWSA-N	-1	3	409.486	2.835	50	30		HFEAHM
C=CCN(Cc1ccc(Cl)s1)C(=O)CC[N-]S(=O)(=O)c1c(C)noc1C	ZINC000008244125	568984862	/nfs/dbraw/zinc/98/48/62/568984862.db2.gz	JPAGSRBOVRAODN-UHFFFAOYSA-N	-1	3	417.940	2.890	50	30		HFEAHM
CCOC(=O)c1sc(NC(=O)C(=N[N-]c2cccc([N+](=O)[O-])c2)C(C)=O)nc1C	ZINC000252607861	569297678	/nfs/dbraw/zinc/29/76/78/569297678.db2.gz	HFSDIGOJVUMDLJ-UHFFFAOYSA-N	-1	3	419.419	2.532	50	30		HFEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NCCc1ccc(Br)s1	ZINC000010502524	571303910	/nfs/dbraw/zinc/30/39/10/571303910.db2.gz	GOLWTIJIIFVJNC-UHFFFAOYSA-N	-1	3	408.321	2.979	50	30		HFEAHM
COc1cc(/C=N/S(=O)(=O)c2ccc(Br)cc2)cc(OC)c1[O-]	ZINC000000952562	521998430	/nfs/dbraw/zinc/99/84/30/521998430.db2.gz	IOYORRUHDCCDSA-RQZCQDPDSA-N	-1	3	400.250	2.980	50	30		HFEAHM
O=[N+]([O-])c1cccc(S(=O)(=O)[N-]N=Cc2c[nH]nc2-c2ccc(Cl)cc2)c1	ZINC000032575665	527392664	/nfs/dbraw/zinc/39/26/64/527392664.db2.gz	CJEGUTMUBXNNBL-GRSHGNNSSA-N	-1	3	405.823	2.951	50	30		HFEAHM
C=CCNC(=S)Nc1cccc(NC(=O)C[C@@H](NCc2ccccc2)C(=O)[O-])c1	ZINC000005258971	560551104	/nfs/dbraw/zinc/55/11/04/560551104.db2.gz	YOEMNRUTKZHMNK-GOSISDBHSA-N	-1	3	412.515	2.731	50	30		HFEAHM
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@@H]1c1cccc(C(F)(F)F)c1	ZINC000057531409	568852448	/nfs/dbraw/zinc/85/24/48/568852448.db2.gz	NNMBRHQCUWEXHH-CYBMUJFWSA-N	-1	3	407.348	2.643	50	30		HFEAHM
C=CCOC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1cc(Br)c([O-])c(OC)c1	ZINC000002059234	569006906	/nfs/dbraw/zinc/00/69/06/569006906.db2.gz	RAKKQXOIEKRELQ-CQSZACIVSA-N	-1	3	411.252	2.863	50	30		HFEAHM
C[C@H](Sc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1)C(=O)NC1(C#N)CCCCC1	ZINC000009336357	571249166	/nfs/dbraw/zinc/24/91/66/571249166.db2.gz	YRERPPFKPLAWMC-AWEZNQCLSA-N	-1	3	422.514	2.932	50	30		HFEAHM
C=CCN1C(=O)[C@@]([N-]S(=O)(=O)c2ccccc2)(C(F)(F)F)N=C1c1ccccc1	ZINC000020624596	518845067	/nfs/dbraw/zinc/84/50/67/518845067.db2.gz	IOJVHYVKQMEJMG-GOSISDBHSA-N	-1	3	423.416	2.699	50	30		HFEAHM
O=C1c2ccccc2C2=C1[C@H](c1ccccc1Br)c1c(=O)[n-]c(=O)[nH]c1N2	ZINC000018201167	527133496	/nfs/dbraw/zinc/13/34/96/527133496.db2.gz	GYKZMIRIFFKQHM-ZDUSSCGKSA-N	-1	3	422.238	2.991	50	30		HFEAHM
CN(/N=C/c1ccc(O)cc1[O-])c1nc(N2CCCCC2)nc(N2CCCCC2)n1	ZINC000004524112	558652521	/nfs/dbraw/zinc/65/25/21/558652521.db2.gz	UQJHOEGRWNESNV-PXLXIMEGSA-N	-1	3	411.510	2.734	50	30		HFEAHM
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@@H]3c2ncc[nH]2)cc1OC	ZINC000018197119	560782787	/nfs/dbraw/zinc/78/27/87/560782787.db2.gz	AJJLIVZHYKPYQU-PIGZYNQJSA-N	-1	3	407.430	2.814	50	30		HFEAHM
N#Cc1ncn(Cc2nc(=O)c3c(-c4ccc(Br)cc4)csc3[n-]2)n1	ZINC000021914398	568760044	/nfs/dbraw/zinc/76/00/44/568760044.db2.gz	YYGSUJFZKFZGMN-UHFFFAOYSA-N	-1	3	413.260	2.926	50	30		HFEAHM
COC(=O)[C@]1(O)C(=C([O-])c2ccccc2)C(=O)C(=O)N1c1cccc2ccccc21	ZINC000019153162	568865681	/nfs/dbraw/zinc/86/56/81/568865681.db2.gz	CULUFMKLFMSJLO-HSZRJFAPSA-N	-1	3	403.390	2.743	50	30		HFEAHM
COC(=O)[C@]1(O)C(C(=O)c2ccccc2)=C([O-])C(=O)N1c1cccc2ccccc21	ZINC000019153162	568865682	/nfs/dbraw/zinc/86/56/82/568865682.db2.gz	CULUFMKLFMSJLO-HSZRJFAPSA-N	-1	3	403.390	2.743	50	30		HFEAHM
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@@H]1c1ccccc1C(F)(F)F	ZINC000015230823	569004717	/nfs/dbraw/zinc/00/47/17/569004717.db2.gz	WPHQJLLRBDQYIL-CYBMUJFWSA-N	-1	3	407.348	2.643	50	30		HFEAHM
N#CCC1(O)CN(c2ccc(S(=O)(=O)[N-]c3ccccc3Cl)cc2[N+](=O)[O-])C1	ZINC000170601955	569243424	/nfs/dbraw/zinc/24/34/24/569243424.db2.gz	SLYRSTXGWMBSMP-UHFFFAOYSA-N	-1	3	422.850	2.514	50	30		HFEAHM
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@@H]1c1ccc(C(F)(F)F)cc1	ZINC000015230819	518972500	/nfs/dbraw/zinc/97/25/00/518972500.db2.gz	XGNJQVIZZDHDNP-CYBMUJFWSA-N	-1	3	407.348	2.643	50	30		HFEAHM
O=C([N-]CCN1CCCCC1)C(F)(F)[C@]1(F)OC(F)(F)C(F)(F)C1(F)F	ZINC000003140154	557450762	/nfs/dbraw/zinc/45/07/62/557450762.db2.gz	BUKMZQLQSVGBFQ-LBPRGKRZSA-N	-1	3	402.257	2.783	50	30		HFEAHM
N=C(Nc1ccc(I)cc1)Nc1nc(C(F)(F)F)cc(=O)[n-]1	ZINC000015745805	558751386	/nfs/dbraw/zinc/75/13/86/558751386.db2.gz	UTONCWYNWJNGMN-UHFFFAOYSA-N	-1	3	423.136	2.864	50	30		HFEAHM
COc1ccc(OC)c(S(=O)(=O)[N-]/N=C\c2ccc(Br)s2)c1	ZINC000017083130	558815606	/nfs/dbraw/zinc/81/56/06/558815606.db2.gz	MEGKFZUGNDJNIY-NVNXTCNLSA-N	-1	3	405.295	2.840	50	30		HFEAHM
CC(C)CNC(=O)c1c(N)n(/N=C/c2ccc(O)c([O-])c2)c2nc3ccccc3nc12	ZINC000005030783	559230837	/nfs/dbraw/zinc/23/08/37/559230837.db2.gz	OYBMGBGCPWHMNQ-OPEKNORGSA-N	-1	3	418.457	2.846	50	30		HFEAHM
Cc1cc([O-])c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)cc1C	ZINC000020309998	568598419	/nfs/dbraw/zinc/59/84/19/568598419.db2.gz	QRJNGNVWIXUAPP-FQEVSTJZSA-N	-1	3	409.486	2.934	50	30		HFEAHM
O=C(N=C1C=CC(C(=O)Nc2cc(Cl)ccc2[O-])C=C1)N[C@H]1CCS(=O)(=O)C1	ZINC000334158553	568863217	/nfs/dbraw/zinc/86/32/17/568863217.db2.gz	UTFXXTIONONYTR-AWEZNQCLSA-N	-1	3	423.878	2.691	50	30		HFEAHM
C=CCn1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nnc1-c1ccccc1[O-]	ZINC000009235813	568986333	/nfs/dbraw/zinc/98/63/33/568986333.db2.gz	QOBLEQAKXPEACL-UHFFFAOYSA-N	-1	3	422.470	2.737	50	30		HFEAHM
C=CC[N-]S(=O)(=O)c1cc(C(=O)NCc2ccc(OC)c(OC)c2)ccc1Cl	ZINC000033028255	518955392	/nfs/dbraw/zinc/95/53/92/518955392.db2.gz	ZQFKXJILHMUEPM-UHFFFAOYSA-N	-1	3	424.906	2.752	50	30		HFEAHM
Cc1sc(NN=Cc2cc(C)ccc2OS(=O)(=O)c2ccccc2)nc1[O-]	ZINC000013132632	569211519	/nfs/dbraw/zinc/21/15/19/569211519.db2.gz	SIMURZMYWZAWSJ-CYBMUJFWSA-N	-1	3	403.485	2.704	50	30		HFEAHM
CCOc1cc(/C=C2/S/C(=N\C)N(C)C2=O)cc(I)c1[O-]	ZINC000000980673	557130395	/nfs/dbraw/zinc/13/03/95/557130395.db2.gz	CCEDHYCADWQTHQ-ZKEQRUKQSA-N	-1	3	418.256	2.927	50	30		HFEAHM
CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc(Cl)c1[O-]	ZINC000004435036	557555067	/nfs/dbraw/zinc/55/50/67/557555067.db2.gz	ROCPNBZZAAHRMU-RBIVETJNSA-N	-1	3	407.850	2.700	50	30		HFEAHM
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2ncc[nH]2)cc1OC	ZINC000018197122	560782792	/nfs/dbraw/zinc/78/27/92/560782792.db2.gz	AJJLIVZHYKPYQU-DIFFPNOSSA-N	-1	3	407.430	2.814	50	30		HFEAHM
O=C1CSC(=NN=Cc2ccccc2OS(=O)(=O)c2ccc(Cl)cc2)[N-]1	ZINC000252624088	569051322	/nfs/dbraw/zinc/05/13/22/569051322.db2.gz	PGBIJRGGHFRXFM-UHFFFAOYSA-N	-1	3	409.876	2.661	50	30		HFEAHM
O=c1[nH]c2cc3c(cc2cc1C=N[N-]c1nnc2c4ccccc4[nH]c2n1)OCCO3	ZINC000008768094	571115957	/nfs/dbraw/zinc/11/59/57/571115957.db2.gz	AZGLIKBTJZIVGB-LSHDLFTRSA-N	-1	3	413.397	2.565	50	30		HFEAHM
C=CCN1C(=O)[C@]([N-]S(=O)(=O)c2ccccc2)(C(F)(F)F)N=C1c1ccccc1	ZINC000020624599	518847664	/nfs/dbraw/zinc/84/76/64/518847664.db2.gz	IOJVHYVKQMEJMG-SFHVURJKSA-N	-1	3	423.416	2.699	50	30		HFEAHM
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@H]1c1ccc(C(F)(F)F)cc1	ZINC000015230821	518972152	/nfs/dbraw/zinc/97/21/52/518972152.db2.gz	XGNJQVIZZDHDNP-ZDUSSCGKSA-N	-1	3	407.348	2.643	50	30		HFEAHM
COc1ccc(OC)c(S(=O)(=O)[N-]/N=C\c2ccc(OC(C)C)c(OC)c2)c1	ZINC000032575725	524875186	/nfs/dbraw/zinc/87/51/86/524875186.db2.gz	KGJLCDIPFRLUGV-NDENLUEZSA-N	-1	3	408.476	2.812	50	30		HFEAHM
O=S(=O)(Cc1ccccc1)[N-]/N=C/c1cccc(I)c1	ZINC000001159564	557217325	/nfs/dbraw/zinc/21/73/25/557217325.db2.gz	HQTSZDJQJULXFM-MHWRWJLKSA-N	-1	3	400.241	2.745	50	30		HFEAHM
CN(C)c1ccc(/C=N/N=C2/SC(CC(=O)[O-])C(=O)N2c2ccc(O)cc2)cc1	ZINC000004140264	557519327	/nfs/dbraw/zinc/51/93/27/557519327.db2.gz	IMDXISWNILORIK-YQNHELEFSA-N	-1	3	412.471	2.771	50	30		HFEAHM
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2ncc[nH]2)cc1OC	ZINC000018197120	560782818	/nfs/dbraw/zinc/78/28/18/560782818.db2.gz	AJJLIVZHYKPYQU-GTNSWQLSSA-N	-1	3	407.430	2.814	50	30		HFEAHM
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)c([O-])c1	ZINC000020309648	568598234	/nfs/dbraw/zinc/59/82/34/568598234.db2.gz	OBQRORFWHQFYDW-IBGZPJMESA-N	-1	3	414.433	2.680	50	30		HFEAHM
CC([O-])=C1C=CC(=NC(=O)c2cccc(NC(=O)N[C@H]3CCS(=O)(=O)C3)c2)C=C1	ZINC000334158208	568862821	/nfs/dbraw/zinc/86/28/21/568862821.db2.gz	YEVHOJRRMGKGHK-SFHVURJKSA-N	-1	3	415.471	2.534	50	30		HFEAHM
COc1cc(C=NN2C(=S)N=NC2c2ccccn2)cc(Br)c1[O-]	ZINC000001474265	557269780	/nfs/dbraw/zinc/26/97/80/557269780.db2.gz	UNARRWKLDNBCIY-QGMBQPNBSA-N	-1	3	406.265	2.988	50	30		HFEAHM
O=C([N-]CCN1CCCCC1)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F	ZINC000003140155	557450818	/nfs/dbraw/zinc/45/08/18/557450818.db2.gz	BUKMZQLQSVGBFQ-GFCCVEGCSA-N	-1	3	402.257	2.783	50	30		HFEAHM
Cc1cc([O-])c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)cc1C	ZINC000020310023	558354854	/nfs/dbraw/zinc/35/48/54/558354854.db2.gz	AQIRCAKKZDKWBO-FQEVSTJZSA-N	-1	3	409.486	2.934	50	30		HFEAHM
O=[N+]([O-])c1ccc(S(=O)(=O)[N-]N=Cc2c[nH]nc2-c2ccc(Cl)cc2)cc1	ZINC000017083271	558815712	/nfs/dbraw/zinc/81/57/12/558815712.db2.gz	BEDJYCBXVLKHKC-VXLYETTFSA-N	-1	3	405.823	2.951	50	30		HFEAHM
CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[n-]c(=O)c1[C@H]2c1ccc(OC(F)F)cc1	ZINC000018114786	558831299	/nfs/dbraw/zinc/83/12/99/558831299.db2.gz	VUYBIHFNIYZNAK-ZDUSSCGKSA-N	-1	3	403.385	2.865	50	30		HFEAHM
[O-]c1ccc(Cl)cc1C=NN=c1nc(N2CCCCC2)[nH]c(N2CCOCC2)n1	ZINC000005201221	560537319	/nfs/dbraw/zinc/53/73/19/560537319.db2.gz	DSOQWKDZUBKELN-FYJGNVAPSA-N	-1	3	417.901	2.504	50	30		HFEAHM
[O-]c1ccc(Cl)cc1CN=Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1	ZINC000005201221	560537320	/nfs/dbraw/zinc/53/73/20/560537320.db2.gz	DSOQWKDZUBKELN-FYJGNVAPSA-N	-1	3	417.901	2.504	50	30		HFEAHM
C=CCOc1ccc(C(=O)N2CCC([N-]S(=O)(=O)c3cccs3)CC2)cc1	ZINC000030183613	519025204	/nfs/dbraw/zinc/02/52/04/519025204.db2.gz	CKBMBCAJEASDPK-UHFFFAOYSA-N	-1	3	406.529	2.896	50	30		HFEAHM
CCOc1ccc(NC(=N)Nc2nc(CSc3nnc(C)s3)cc(=O)[n-]2)cc1	ZINC000002191143	557325169	/nfs/dbraw/zinc/32/51/69/557325169.db2.gz	UAXHXLMDNJWYMK-UHFFFAOYSA-N	-1	3	417.520	2.679	50	30		HFEAHM
COc1ccc(N2C(=O)C[C@H](SC(=N)NN=C(C)c3ccccc3[O-])C2=O)cc1	ZINC000018006614	560741583	/nfs/dbraw/zinc/74/15/83/560741583.db2.gz	XDXZFJRTEKOUBV-QQZPLFJDSA-N	-1	3	412.471	2.714	50	30		HFEAHM
CC[C@H](C)NC(=O)c1c(N)n(/N=C/c2ccc(O)c([O-])c2)c2nc3ccccc3nc12	ZINC000001272858	568910043	/nfs/dbraw/zinc/91/00/43/568910043.db2.gz	CECFWWMKOHHHLG-ZFILKEQLSA-N	-1	3	418.457	2.988	50	30		HFEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@H](c1nc(-c2ccncc2)no1)C(C)C	ZINC000058356641	568913813	/nfs/dbraw/zinc/91/38/13/568913813.db2.gz	RPVYXXILSBTVJT-IBGZPJMESA-N	-1	3	420.473	2.755	50	30		HFEAHM
O=C1c2ccccc2C2=C1[C@@H](c1ccc(Br)cc1)c1c(=O)[n-]c(=O)[nH]c1N2	ZINC000009850425	527132904	/nfs/dbraw/zinc/13/29/04/527132904.db2.gz	HAWAQEIBAKBLFC-CYBMUJFWSA-N	-1	3	422.238	2.991	50	30		HFEAHM
O=C(CN1C(=O)/C(=N\NCc2ccccc2[O-])c2ccccc21)Nc1ccccc1	ZINC000006252330	557696363	/nfs/dbraw/zinc/69/63/63/557696363.db2.gz	ROGQAYSXHHGEFD-ROMGYVFFSA-N	-1	3	400.438	2.871	50	30		HFEAHM
CCOC(=O)c1sc(NC(=O)C(=N[N-]c2cccc([N+](=O)[O-])c2)C(C)=O)nc1C	ZINC000008385725	557785114	/nfs/dbraw/zinc/78/51/14/557785114.db2.gz	HFSDIGOJVUMDLJ-BKUYFWCQSA-N	-1	3	419.419	2.532	50	30		HFEAHM
O=C1c2ccccc2C2=C1[C@H](c1ccc(Br)cc1)c1c(=O)[n-]c(=O)[nH]c1N2	ZINC000009850424	557850460	/nfs/dbraw/zinc/85/04/60/557850460.db2.gz	HAWAQEIBAKBLFC-ZDUSSCGKSA-N	-1	3	422.238	2.991	50	30		HFEAHM
CCOc1cc(C=NN2C(=O)CSC2=S)cc(I)c1[O-]	ZINC000012630125	558441575	/nfs/dbraw/zinc/44/15/75/558441575.db2.gz	HLRRSJHPJDPMEH-RZNTYIFUSA-N	-1	3	422.269	2.590	50	30		HFEAHM
COc1ccc(-c2noc(C[N-]S(=O)(=O)c3ccc(NC(C)=O)cc3)n2)cc1	ZINC000004998239	559225756	/nfs/dbraw/zinc/22/57/56/559225756.db2.gz	SQRKKQNFWYPTGR-UHFFFAOYSA-N	-1	3	402.432	2.832	50	30		HFEAHM
O=C(c1ccc2nc(C=C([O-])c3ccc(Cl)cc3)c(=O)[nH]c2c1)N1CCOCC1	ZINC000020177028	568592588	/nfs/dbraw/zinc/59/25/88/568592588.db2.gz	DSRXNIUUCLOSKE-PDGQHHTCSA-N	-1	3	411.845	2.943	50	30		HFEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)O[C@@H](C(=O)N1CCCC1)c1ccccc1	ZINC000007074278	569217829	/nfs/dbraw/zinc/21/78/29/569217829.db2.gz	NJKCHWOPOWOSKJ-OAQYLSRUSA-N	-1	3	407.470	2.703	50	30		HFEAHM
CCN(CC)Cc1nc(C2([N-]S(=O)(=O)c3cc(C#N)ccc3C)CCCC2)no1	ZINC000253426481	569368300	/nfs/dbraw/zinc/36/83/00/569368300.db2.gz	QOJJZJWITVNTHG-UHFFFAOYSA-N	-1	3	417.535	2.839	50	30		HFEAHM
N#CC1(NC(=O)CSc2nc3c(cnn3-c3ccccc3)c(=O)[n-]2)CCCCC1	ZINC000009377804	571253201	/nfs/dbraw/zinc/25/32/01/571253201.db2.gz	CENODKIOGYLEAE-UHFFFAOYSA-N	-1	3	408.487	2.544	50	30		HFEAHM
CCOc1ccc(/C=N\[N-]S(=O)(=O)c2cc(OC)ccc2OC)cc1OCC	ZINC000032575712	520857617	/nfs/dbraw/zinc/85/76/17/520857617.db2.gz	ZHNPIDVSDFVWCI-MOSHPQCFSA-N	-1	3	408.476	2.814	50	30		HFEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)O[C@@H](C)C(=O)N1CCCc2ccccc21	ZINC000032860302	525404347	/nfs/dbraw/zinc/40/43/47/525404347.db2.gz	VPWJKUZXHOZVRG-INIZCTEOSA-N	-1	3	407.470	2.707	50	30		HFEAHM
CCOc1cc(/C=C2\S/C(=N/C)N(C)C2=O)cc(I)c1[O-]	ZINC000013895742	558600271	/nfs/dbraw/zinc/60/02/71/558600271.db2.gz	CCEDHYCADWQTHQ-VCJMRONBSA-N	-1	3	418.256	2.927	50	30		HFEAHM
COc1ccccc1NC(=O)[C@H]1CC(=O)[N-]/C(=N\N=C(/C)c2ccc(O)cc2)S1	ZINC000004615239	558858836	/nfs/dbraw/zinc/85/88/36/558858836.db2.gz	LTAPXRKWPABSDC-UXHMZNKVSA-N	-1	3	412.471	2.741	50	30		HFEAHM
CCOC(=O)c1c([N-]C(=O)C(=O)OC)sc2c1CC[C@](C#N)(c1ccccc1)C2	ZINC000023308821	559113681	/nfs/dbraw/zinc/11/36/81/559113681.db2.gz	ULJQESQILKOCDL-NRFANRHFSA-N	-1	3	412.467	2.987	50	30		HFEAHM
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@@H]3c2ncc[nH]2)cc1OC	ZINC000018197117	560782780	/nfs/dbraw/zinc/78/27/80/560782780.db2.gz	AJJLIVZHYKPYQU-APPDUMDISA-N	-1	3	407.430	2.814	50	30		HFEAHM
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@H]1c1cccc(C(F)(F)F)c1	ZINC000057531408	568852095	/nfs/dbraw/zinc/85/20/95/568852095.db2.gz	NNMBRHQCUWEXHH-ZDUSSCGKSA-N	-1	3	407.348	2.643	50	30		HFEAHM
C/N=C1\S/C(=C/c2cc(I)c([O-])c(OC)c2)C(=O)N1C	ZINC000004694884	557582162	/nfs/dbraw/zinc/58/21/62/557582162.db2.gz	JNFMHOMBOJPMCY-YVXGUKKJSA-N	-1	3	404.229	2.537	50	30		HFEAHM
NC(N=Cc1ccccc1[O-])=NS(=O)(=O)c1ccc(N=Cc2ccccc2O)cc1	ZINC000006102956	557687194	/nfs/dbraw/zinc/68/71/94/557687194.db2.gz	QMDFHPSUVDQODO-RNIAWFEPSA-N	-1	3	422.466	2.971	50	30		HFEAHM
N#Cc1cn2c3ccccc3nc2nc1[N-]C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	ZINC000034224322	560589895	/nfs/dbraw/zinc/58/98/95/560589895.db2.gz	RJRRLTUFVHAJIE-UHFFFAOYSA-N	-1	3	403.314	2.823	50	30		HFEAHM
C[C@@H](Sc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1)C(=O)NC1(C#N)CCCCC1	ZINC000009336358	571249173	/nfs/dbraw/zinc/24/91/73/571249173.db2.gz	YRERPPFKPLAWMC-CQSZACIVSA-N	-1	3	422.514	2.932	50	30		HFEAHM
COc1cc(CNC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)ccc1OC(F)F	ZINC000010441562	571302936	/nfs/dbraw/zinc/30/29/36/571302936.db2.gz	GTZRKXINXIZQJO-UHFFFAOYSA-N	-1	3	405.401	2.722	50	30		HFEAHM
O=C(CCn1[n-]c(=O)c2ccccc2c1=O)Nc1cccc(C#Cc2ccccn2)c1	ZINC000023881687	526689256	/nfs/dbraw/zinc/68/92/56/526689256.db2.gz	UIACELPGZPIOOB-UHFFFAOYSA-N	-1	3	410.433	2.926	50	30		HFEAHM
COc1cc(/C=N/N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3CC2)cc(Br)c1[O-]	ZINC000002187557	557324472	/nfs/dbraw/zinc/32/44/72/557324472.db2.gz	QNEWOBXQZVZESB-NDUYRMTBSA-N	-1	3	405.248	2.694	50	30		HFEAHM
CCCCNC(=O)c1c(N)n(/N=C/c2ccc(O)c([O-])c2)c2nc3ccccc3nc21	ZINC000005030756	559230810	/nfs/dbraw/zinc/23/08/10/559230810.db2.gz	NQWNANZDPWNATA-BRJLIKDPSA-N	-1	3	418.457	2.990	50	30		HFEAHM
COc1ccc(-c2noc(COC(=O)CCc3c(C)[n-]c(=O)c(C#N)c3C)n2)cc1	ZINC000017224706	560704737	/nfs/dbraw/zinc/70/47/37/560704737.db2.gz	PMSHBSGCUQKPCI-UHFFFAOYSA-N	-1	3	408.414	2.598	50	30		HFEAHM
C=CCSc1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccc(F)c(Cl)c1)CC(=O)N2	ZINC000046074496	568426936	/nfs/dbraw/zinc/42/69/36/568426936.db2.gz	BXCWOIVRKKEQTO-SECBINFHSA-N	-1	3	408.842	2.905	50	30		HFEAHM
C#CCOc1c(Br)cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc1OC	ZINC000002813944	568509894	/nfs/dbraw/zinc/50/98/94/568509894.db2.gz	HOHSJFRWVYRWOA-JYRVWZFOSA-N	-1	3	409.261	2.576	50	30		HFEAHM
C=CCOc1ccc([C@@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)CC(C)(C)C3)cc1OC	ZINC000004535274	557564243	/nfs/dbraw/zinc/56/42/43/557564243.db2.gz	BGVXJJLLTLNGFF-KRWDZBQOSA-N	-1	3	423.469	2.837	50	30		HFEAHM
COc1cc(Br)cc(/C=N/n2c(C)nnc2-n2nc(C)cc2C)c1[O-]	ZINC000005926174	557681139	/nfs/dbraw/zinc/68/11/39/557681139.db2.gz	SXJBSJMGKXXCEQ-QGMBQPNBSA-N	-1	3	405.256	2.748	50	30		HFEAHM
Cc1sc(NN=Cc2cc(C)ccc2OS(=O)(=O)c2ccccc2)nc1[O-]	ZINC000008685741	557800219	/nfs/dbraw/zinc/80/02/19/557800219.db2.gz	SIMURZMYWZAWSJ-OTGIAGGSSA-N	-1	3	403.485	2.704	50	30		HFEAHM
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@H]1c1ccccc1C(F)(F)F	ZINC000015230824	569004609	/nfs/dbraw/zinc/00/46/09/569004609.db2.gz	WPHQJLLRBDQYIL-ZDUSSCGKSA-N	-1	3	407.348	2.643	50	30		HFEAHM
COc1ccc([C@@H](CNC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)N2CCCC2)cc1	ZINC000012882744	569019061	/nfs/dbraw/zinc/01/90/61/569019061.db2.gz	UJXNNUQYTVFOBU-JOCHJYFZSA-N	-1	3	422.529	2.758	50	30		HFEAHM
Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2cccc(-c3nnn[n-]3)c2)cc1	ZINC000038599656	525533972	/nfs/dbraw/zinc/53/39/72/525533972.db2.gz	NBIUXBZVHIOMHG-QGZVFWFLSA-N	-1	3	412.475	2.616	50	30		HFEAHM
Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2cccc(-c3nn[n-]n3)c2)cc1	ZINC000038599656	525533982	/nfs/dbraw/zinc/53/39/82/525533982.db2.gz	NBIUXBZVHIOMHG-QGZVFWFLSA-N	-1	3	412.475	2.616	50	30		HFEAHM
Cc1c(N2C(=O)CS/C2=N\N=C\c2ccccc2[O-])c(=O)n(-c2ccccc2)n1C	ZINC000006142320	557690404	/nfs/dbraw/zinc/69/04/04/557690404.db2.gz	YOINCUXWDDCQCR-FNUFSRGGSA-N	-1	3	421.482	2.660	50	30		HFEAHM
O=c1nncc(NN=Cc2cccc(OCc3ccc(Br)cc3)c2)[n-]1	ZINC000004749648	559047497	/nfs/dbraw/zinc/04/74/97/559047497.db2.gz	OOSOUTORJSKDIR-DJKKODMXSA-N	-1	3	400.236	2.952	50	30		HFEAHM
COc1ccccc1OCC#CC[N-]S(=O)(=O)c1ccc(Br)s1	ZINC000090610439	569042575	/nfs/dbraw/zinc/04/25/75/569042575.db2.gz	MVGPJNYDNDERLK-UHFFFAOYSA-N	-1	3	416.318	2.880	50	30		HFEAHM
Cn1cnnc1Sc1ccc([N-]S(=O)(=O)Cc2cc(C#N)ccc2F)cc1	ZINC000089761952	569263571	/nfs/dbraw/zinc/26/35/71/569263571.db2.gz	PVSBGFJXUXXJPR-UHFFFAOYSA-N	-1	3	403.464	2.919	50	30		HFEAHM
Cn1c2ccccc2nc1-c1c([O-])cn(-c2cccc(O)c2)c1NC(=O)C(F)(F)F	ZINC000103851960	560844726	/nfs/dbraw/zinc/84/47/26/560844726.db2.gz	IASVAFQGPOENTJ-UHFFFAOYSA-N	-1	3	416.359	2.715	50	30		HFEAHM
COC(=O)[C@@]1(O)C(=C([O-])c2ccccc2)C(=O)C(=O)N1c1cccc2ccccc21	ZINC000019153164	568865661	/nfs/dbraw/zinc/86/56/61/568865661.db2.gz	CULUFMKLFMSJLO-QHCPKHFHSA-N	-1	3	403.390	2.743	50	30		HFEAHM
COC(=O)[C@@]1(O)C(C(=O)c2ccccc2)=C([O-])C(=O)N1c1cccc2ccccc21	ZINC000019153164	568865663	/nfs/dbraw/zinc/86/56/63/568865663.db2.gz	CULUFMKLFMSJLO-QHCPKHFHSA-N	-1	3	403.390	2.743	50	30		HFEAHM
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@@H]1c1ccc(Cl)c(Cl)c1	ZINC000004278891	568958327	/nfs/dbraw/zinc/95/83/27/568958327.db2.gz	AHDWBTMQVXXUBO-CYBMUJFWSA-N	-1	3	408.241	2.931	50	30		HFEAHM
C=CCn1c(SCC(=O)Nc2ccccc2C(N)=O)nnc1-c1ccccc1[O-]	ZINC000008391483	568998292	/nfs/dbraw/zinc/99/82/92/568998292.db2.gz	DVTLWAJZAGEQIJ-UHFFFAOYSA-N	-1	3	409.471	2.666	50	30		HFEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)O[C@H](C(=O)N1CCCC1)c1ccccc1	ZINC000007074274	569217906	/nfs/dbraw/zinc/21/79/06/569217906.db2.gz	NJKCHWOPOWOSKJ-NRFANRHFSA-N	-1	3	407.470	2.703	50	30		HFEAHM
CCOC(=O)/C(=N\[N-]c1ccc([N+](=O)[O-])cc1)Sc1nnnn1-c1ccccc1	ZINC000009354429	571250723	/nfs/dbraw/zinc/25/07/23/571250723.db2.gz	NYMPOXUXRBIYPI-XDJHFCHBSA-N	-1	3	413.419	2.651	50	30		HFEAHM
CC1(C)Cc2ccc(C(=O)NCCNc3ncnc4ccc([N+](=O)[O-])cc43)c([O-])c2O1	ZINC000328596626	571306787	/nfs/dbraw/zinc/30/67/87/571306787.db2.gz	JIJKXPDMQZLMMD-UHFFFAOYSA-N	-1	3	423.429	3.374	50	30		HFEAHM
CCN1CCN(c2ccc(NC(=O)CCc3c(C)[n-]c(=O)c(C#N)c3C)cc2C)CC1	ZINC000012728370	132366196	/nfs/dbraw/zinc/36/61/96/132366196.db2.gz	VALFHOLZTUYKJX-UHFFFAOYSA-N	-1	3	421.545	2.885	50	30		HFEAHM
COc1cc(CN=Nc2ncccc2[N+](=O)[O-])cc(I)c1[O-]	ZINC000009264385	521996170	/nfs/dbraw/zinc/99/61/70/521996170.db2.gz	CIHIWGQUZMBKER-FRKPEAEDSA-N	-1	3	414.159	2.755	50	30		HFEAHM
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)[N-]c2nnc(CSC)o2)cc1	ZINC000002720223	557747019	/nfs/dbraw/zinc/74/70/19/557747019.db2.gz	ZXALMTIGIIVISZ-UHFFFAOYSA-N	-1	3	408.505	2.548	50	30		HFEAHM
CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc(Cl)c1[O-]	ZINC000013147406	558523204	/nfs/dbraw/zinc/52/32/04/558523204.db2.gz	ROCPNBZZAAHRMU-KJRLAJNESA-N	-1	3	407.850	2.700	50	30		HFEAHM
N#Cc1ccccc1S(=O)(=O)N1CCN(Cc2c([O-])ccc3ccccc32)CC1	ZINC000023508483	559176553	/nfs/dbraw/zinc/17/65/53/559176553.db2.gz	IYAVXGNSMDGQTH-UHFFFAOYSA-N	-1	3	407.495	2.924	50	30		HFEAHM
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)c([O-])c1	ZINC000020309646	568598251	/nfs/dbraw/zinc/59/82/51/568598251.db2.gz	OBQRORFWHQFYDW-LJQANCHMSA-N	-1	3	414.433	2.680	50	30		HFEAHM
C#CCOc1c(I)cc(C=C2SC(=O)[N-]C2=O)cc1OC	ZINC000013843891	569000813	/nfs/dbraw/zinc/00/08/13/569000813.db2.gz	LAOLNMAZHPZGDI-XFFZJAGNSA-N	-1	3	415.208	2.636	50	30		HFEAHM
CC(C)Cn1c(N=NC(C)c2ccc3ccccc3c2[O-])nc2c1c(=O)[nH]c(=O)n2C	ZINC000006563903	569066155	/nfs/dbraw/zinc/06/61/55/569066155.db2.gz	MXOQQHYCJAOHAR-DHRITJCHSA-N	-1	3	420.473	2.774	50	30		HFEAHM
CCCS(=O)(=O)N1CCC[C@H](C(=O)Nc2n[n-]c(-c3ccccc3OC)n2)C1	ZINC000040154208	520524226	/nfs/dbraw/zinc/52/42/26/520524226.db2.gz	ARSRBRQZZFZGHM-ZDUSSCGKSA-N	-1	3	407.496	2.520	50	30		HFEAHM
COc1ccccc1-c1nc(NC(=O)Cn2nc(-c3ccccc3)ccc2=O)n[n-]1	ZINC000052779252	524276905	/nfs/dbraw/zinc/27/69/05/524276905.db2.gz	GOOZSASZSDDRTM-UHFFFAOYSA-N	-1	3	402.414	2.992	50	30		HFEAHM
COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@H]3CC2)cc(Br)c1[O-]	ZINC000015162040	558726311	/nfs/dbraw/zinc/72/63/11/558726311.db2.gz	QNEWOBXQZVZESB-DCTHBYKBSA-N	-1	3	405.248	2.694	50	30		HFEAHM
COc1ccc(N2C(=O)C[C@@H](SC(=N)NN=C(C)c3ccccc3[O-])C2=O)cc1	ZINC000100344795	559195839	/nfs/dbraw/zinc/19/58/39/559195839.db2.gz	XDXZFJRTEKOUBV-ORWNMUSCSA-N	-1	3	412.471	2.714	50	30		HFEAHM
Cn1c(=O)cc(Sc2nc(Cl)ccc2/N=C/c2ccc([O-])cc2)n(C)c1=O	ZINC000100687408	559256277	/nfs/dbraw/zinc/25/62/77/559256277.db2.gz	MPPBDELJWPEIKZ-KEBDBYFISA-N	-1	3	402.863	2.740	50	30		HFEAHM
O=C1c2ccccc2C2=C1[C@@H](c1ccccc1Br)c1c(=O)[n-]c(=O)[nH]c1N2	ZINC000018201169	560783153	/nfs/dbraw/zinc/78/31/53/560783153.db2.gz	GYKZMIRIFFKQHM-CYBMUJFWSA-N	-1	3	422.238	2.991	50	30		HFEAHM
CCOC(=O)Nn1cc([O-])c(-c2nc(-c3ccc(Br)cc3)cs2)c1N	ZINC000003200184	568861270	/nfs/dbraw/zinc/86/12/70/568861270.db2.gz	ARSJQOAECZHRJS-UHFFFAOYSA-N	-1	3	423.292	2.746	50	30		HFEAHM
COc1cc(/C=C/C(=O)c2ccc([N-]S(C)(=O)=O)cc2)c([N+](=O)[O-])cc1OC	ZINC000058162656	568894842	/nfs/dbraw/zinc/89/48/42/568894842.db2.gz	ZUSHXLBPSJIJCN-RMKNXTFCSA-N	-1	3	406.416	2.880	50	30		HFEAHM
O=S(=O)(C=Cc1ccccc1)[N-]c1cccc(S(=O)(=O)N=C2CCCN2)c1	ZINC000035225970	527157260	/nfs/dbraw/zinc/15/72/60/527157260.db2.gz	YBPFBBPDRMPWHA-QBFSEMIESA-N	-1	3	405.501	2.570	50	30		HFEAHM
CCOc1cc(C=NNc2nc([O-])cs2)ccc1OC(=O)c1ccc(OC)cc1	ZINC000004690262	557581561	/nfs/dbraw/zinc/58/15/61/557581561.db2.gz	JELQVMLYMJNMSS-SRZZPIQSSA-N	-1	3	413.455	2.866	50	30		HFEAHM
CCOC(=O)CCc1c(C)nc(NC(=N)Nc2cccc(C(F)(F)F)c2)[n-]c1=O	ZINC000013634127	558553362	/nfs/dbraw/zinc/55/33/62/558553362.db2.gz	ZEIIRVBPMDBCJM-UHFFFAOYSA-N	-1	3	411.384	2.651	50	30		HFEAHM
C/C(=N\N=C1/NC(=O)C[C@H](C(=O)Nc2ccc(F)cc2)S1)c1ccc([O-])cc1	ZINC000004872082	559194498	/nfs/dbraw/zinc/19/44/98/559194498.db2.gz	OQWCUWQQJUGXIA-BRUSPLQXSA-N	-1	3	400.435	2.872	50	30		HFEAHM
O=S(=O)(c1ccc(N=C([S-])NN=Cc2ccccn2)cc1)N1CCCCC1	ZINC000001048174	557157847	/nfs/dbraw/zinc/15/78/47/557157847.db2.gz	VRKITJHLGBFEGG-XSFVSMFZSA-N	-1	3	403.533	2.988	50	30		HFEAHM
C=CCn1c(=O)c2ccc(C(=O)NCc3ccccc3CN(C)C)cc2[n-]c1=S	ZINC000024083502	519197002	/nfs/dbraw/zinc/19/70/02/519197002.db2.gz	NZMMEMQNPCCLKE-UHFFFAOYSA-N	-1	3	408.527	2.863	50	30		HFEAHM
Cc1cc([O-])c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)cc1C	ZINC000020310026	558354805	/nfs/dbraw/zinc/35/48/05/558354805.db2.gz	AQIRCAKKZDKWBO-HXUWFJFHSA-N	-1	3	409.486	2.934	50	30		HFEAHM
Cc1sc(NN=Cc2cc(C)ccc2OS(=O)(=O)c2ccccc2)nc1[O-]	ZINC000013132631	558520405	/nfs/dbraw/zinc/52/04/05/558520405.db2.gz	SIMURZMYWZAWSJ-MDBUFAAASA-N	-1	3	403.485	2.704	50	30		HFEAHM
CC[C@@H](C)NC(=O)c1c(N)n(/N=C/c2ccc(O)c([O-])c2)c2nc3ccccc3nc12	ZINC000001272856	568910015	/nfs/dbraw/zinc/91/00/15/568910015.db2.gz	CECFWWMKOHHHLG-IVWKQIGUSA-N	-1	3	418.457	2.988	50	30		HFEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCCN(C)c2nc3ccccc3nc21	ZINC000012932318	569405019	/nfs/dbraw/zinc/40/50/19/569405019.db2.gz	VEVYAAGBETWBLD-UHFFFAOYSA-N	-1	3	416.485	2.612	50	30		HFEAHM
C#CCOc1c(Br)cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc1OCC	ZINC000009057076	571216867	/nfs/dbraw/zinc/21/68/67/571216867.db2.gz	JXNIDIVIAMWZNJ-ZROIWOOFSA-N	-1	3	423.288	2.966	50	30		HFEAHM
C=CC[N-]S(=O)(=O)c1cc(C(=O)NCc2ccc(C(=O)OC)cc2)ccc1Cl	ZINC000009835119	571287761	/nfs/dbraw/zinc/28/77/61/571287761.db2.gz	QTHBWRIGFZVHER-UHFFFAOYSA-N	-1	3	422.890	2.521	50	30		HFEAHM
C=CCN1C(=O)[C@@]2(SC([N-]C(C)=O)=NN2C(C)=O)c2ccc(Cl)c(Cl)c21	ZINC000009872276	518844688	/nfs/dbraw/zinc/84/46/88/518844688.db2.gz	URTOTUJZYZTFGC-INIZCTEOSA-N	-1	3	413.286	2.681	50	30		HFEAHM
COc1cc(C=NN2C(=S)N=NC2c2cccnc2)cc(Br)c1[O-]	ZINC000001307465	557254594	/nfs/dbraw/zinc/25/45/94/557254594.db2.gz	YDKSAPSYXSUCIQ-CNHKJKLMSA-N	-1	3	406.265	2.988	50	30		HFEAHM
O=C([O-])CC1S/C(=N/N=C/c2ccc([N+](=O)[O-])cc2)N(c2ccc(O)cc2)C1=O	ZINC000009013876	557819455	/nfs/dbraw/zinc/81/94/55/557819455.db2.gz	VKOHOWTVNACYHL-ONXGYKHPSA-N	-1	3	414.399	2.614	50	30		HFEAHM
C=C(C)COc1ccc([C@H](CC(=O)OCC)c2oc(CO)cc(=O)c2[O-])cc1OC	ZINC000072324409	558861669	/nfs/dbraw/zinc/86/16/69/558861669.db2.gz	OQDSDBSDFAAEKQ-INIZCTEOSA-N	-1	3	418.442	2.886	50	30	biogenic	HFEAHM
C=CCNC(=S)Nc1cccc(NC(=O)C[C@H](NCc2ccccc2)C(=O)[O-])c1	ZINC000005258968	560551041	/nfs/dbraw/zinc/55/10/41/560551041.db2.gz	YOEMNRUTKZHMNK-SFHVURJKSA-N	-1	3	412.515	2.731	50	30		HFEAHM
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)c([O-])c1	ZINC000020309820	568598226	/nfs/dbraw/zinc/59/82/26/568598226.db2.gz	ARVFBWVNPJMONG-HXUWFJFHSA-N	-1	3	410.470	2.931	50	30		HFEAHM
Cc1cc(C)c(NC(=O)CN(C)C(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)c(C)c1	ZINC000015768611	568996093	/nfs/dbraw/zinc/99/60/93/568996093.db2.gz	KVYYGIHIHNVHCE-UHFFFAOYSA-N	-1	3	408.502	2.818	50	30		HFEAHM
CCCS(=O)(=O)N1CCC[C@@H](C(=O)Nc2n[n-]c(-c3ccccc3OC)n2)C1	ZINC000040154209	520521049	/nfs/dbraw/zinc/52/10/49/520521049.db2.gz	ARSRBRQZZFZGHM-CYBMUJFWSA-N	-1	3	407.496	2.520	50	30		HFEAHM
O=C([O-])CC1S/C(=N/N=C/c2ccc([N+](=O)[O-])cc2)N(c2ccc(O)cc2)C1=O	ZINC000009013877	557819333	/nfs/dbraw/zinc/81/93/33/557819333.db2.gz	VKOHOWTVNACYHL-FXFXPHPQSA-N	-1	3	414.399	2.614	50	30		HFEAHM
COc1cc(C=NN2C(=S)N=NC2c2cc(C)[nH]n2)cc(Br)c1[O-]	ZINC000005690956	560785827	/nfs/dbraw/zinc/78/58/27/560785827.db2.gz	HHMIHOIOENFGNG-OMCISZLKSA-N	-1	3	409.269	2.624	50	30		HFEAHM
CCOC([O-])=NC(=O)C(C#N)=CNCCNc1ncc(C(F)(F)F)cc1Cl	ZINC000020219084	568594878	/nfs/dbraw/zinc/59/48/78/568594878.db2.gz	VMUHWEWBBSYXTD-CFUGZAJTSA-N	-1	3	405.764	2.649	50	30		HFEAHM
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)c([O-])c1	ZINC000020309729	568598136	/nfs/dbraw/zinc/59/81/36/568598136.db2.gz	WBWOLBLBQRIDSL-GOSISDBHSA-N	-1	3	416.499	2.992	50	30		HFEAHM
Cc1cc([O-])c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)cc1C	ZINC000020310000	568598426	/nfs/dbraw/zinc/59/84/26/568598426.db2.gz	QRJNGNVWIXUAPP-HXUWFJFHSA-N	-1	3	409.486	2.934	50	30		HFEAHM
CCc1ccc(/C=C2\Oc3c(ccc([O-])c3CN[C@H]3CCS(=O)(=O)C3)C2=O)cc1	ZINC000057312354	568826548	/nfs/dbraw/zinc/82/65/48/568826548.db2.gz	GHNCAWWWNMMTRL-VBNMEBLOSA-N	-1	3	413.495	2.848	50	30		HFEAHM
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@H]1c1ccc(Cl)c(Cl)c1	ZINC000004278890	568958318	/nfs/dbraw/zinc/95/83/18/568958318.db2.gz	AHDWBTMQVXXUBO-ZDUSSCGKSA-N	-1	3	408.241	2.931	50	30		HFEAHM
N#Cc1c(COC(=O)CC[N-]S(=O)(=O)c2ccc(F)c(F)c2)cn2ccccc12	ZINC000032898781	526518510	/nfs/dbraw/zinc/51/85/10/526518510.db2.gz	JLGKQEXONZYZHK-UHFFFAOYSA-N	-1	3	419.409	2.501	50	30		HFEAHM
CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc(Cl)c1[O-]	ZINC000004435027	557555039	/nfs/dbraw/zinc/55/50/39/557555039.db2.gz	ROCPNBZZAAHRMU-SEFYAATASA-N	-1	3	407.850	2.700	50	30		HFEAHM
COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]CC#Cc1ccc(C(F)(F)F)cc1	ZINC000072313977	558841183	/nfs/dbraw/zinc/84/11/83/558841183.db2.gz	ZLIGQNORXKNEAM-UHFFFAOYSA-N	-1	3	414.361	2.952	50	30		HFEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nc2cc3c(cc2s1)OCCO3	ZINC000011751943	559257480	/nfs/dbraw/zinc/25/74/80/559257480.db2.gz	YFMOVUQVLZIFPB-UHFFFAOYSA-N	-1	3	410.455	2.816	50	30		HFEAHM
CCc1ccc(/C=C2\Oc3c(ccc([O-])c3CN[C@@H]3CCS(=O)(=O)C3)C2=O)cc1	ZINC000057312351	568826606	/nfs/dbraw/zinc/82/66/06/568826606.db2.gz	GHNCAWWWNMMTRL-IWEBCOIVSA-N	-1	3	413.495	2.848	50	30		HFEAHM
C=CCOC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1cc(Br)c([O-])c(OC)c1	ZINC000002059235	569006942	/nfs/dbraw/zinc/00/69/42/569006942.db2.gz	RAKKQXOIEKRELQ-AWEZNQCLSA-N	-1	3	411.252	2.863	50	30		HFEAHM
CCOC(=O)[C@@H](Cc1ccccc1)N(CC)C(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C	ZINC000170598000	569242296	/nfs/dbraw/zinc/24/22/96/569242296.db2.gz	VFDPEGFQOPCMJU-OAQYLSRUSA-N	-1	3	423.513	2.819	50	30		HFEAHM
Cc1ccc(S(=O)(=O)N/N=C/c2cc(Br)ccc2[O-])cc1[N+](=O)[O-]	ZINC000013856413	558598478	/nfs/dbraw/zinc/59/84/78/558598478.db2.gz	KLQDTRQXHQTMNE-LZYBPNLTSA-N	-1	3	414.237	2.684	50	30		HFEAHM
COc1ccccc1NC(=O)[C@@H]1CC(=O)[N-]/C(=N\N=C(/C)c2ccc(O)cc2)S1	ZINC000004615240	558858803	/nfs/dbraw/zinc/85/88/03/558858803.db2.gz	LTAPXRKWPABSDC-FZJZADEZSA-N	-1	3	412.471	2.741	50	30		HFEAHM
O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)C1c1ccccc1[N+](=O)[O-]	ZINC000102864443	560832429	/nfs/dbraw/zinc/83/24/29/560832429.db2.gz	NLGVHAZPJYYSMX-GHNGSUTGSA-N	-1	3	410.382	2.881	50	30		HFEAHM
O=C(N=C1C=CC(C(=O)Nc2cc(Cl)ccc2[O-])C=C1)N[C@@H]1CCS(=O)(=O)C1	ZINC000334158554	568863206	/nfs/dbraw/zinc/86/32/06/568863206.db2.gz	UTFXXTIONONYTR-CQSZACIVSA-N	-1	3	423.878	2.691	50	30		HFEAHM
CCN1C(=O)/C(=C\NN=C(C)c2ccccc2[O-])c2ccc(C3=NNC(=O)CC3)cc21	ZINC000252629155	569311429	/nfs/dbraw/zinc/31/14/29/569311429.db2.gz	TZLREEYSYBAABC-PMRFTCLJSA-N	-1	3	417.469	2.728	50	30		HFEAHM
O=[N+]([O-])c1ccc(NCC/N=C/c2cc(Br)ccc2[O-])cc1NCCO	ZINC000009553915	571268273	/nfs/dbraw/zinc/26/82/73/571268273.db2.gz	RBNPDKTZSLMUJC-YBFXNURJSA-N	-1	3	423.267	2.998	50	30		HFEAHM
C=CCN1C(=O)[C@]2(SC([N-]C(C)=O)=NN2C(C)=O)c2ccc(Cl)c(Cl)c21	ZINC000009872273	571289122	/nfs/dbraw/zinc/28/91/22/571289122.db2.gz	URTOTUJZYZTFGC-MRXNPFEDSA-N	-1	3	413.286	2.681	50	30		HFEAHM
CCOc1cc(/C=C2\S/C(=N\C)N(C)C2=O)cc(I)c1[O-]	ZINC000101450781	560795155	/nfs/dbraw/zinc/79/51/55/560795155.db2.gz	CCEDHYCADWQTHQ-YMUFLGGNSA-N	-1	3	418.256	2.927	50	30		HFEAHM
CCOC([O-])=NC(=O)C(C#N)=CNCCNc1ncc(C(F)(F)F)cc1Cl	ZINC000020219083	568594905	/nfs/dbraw/zinc/59/49/05/568594905.db2.gz	VMUHWEWBBSYXTD-MCTRZUOISA-N	-1	3	405.764	2.649	50	30		HFEAHM
CC([O-])=C1C=CC(=NC(=O)c2cccc(NC(=O)N[C@@H]3CCS(=O)(=O)C3)c2)C=C1	ZINC000334158207	568862736	/nfs/dbraw/zinc/86/27/36/568862736.db2.gz	YEVHOJRRMGKGHK-GOSISDBHSA-N	-1	3	415.471	2.534	50	30		HFEAHM
COc1ccc([C@H](CNC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)N2CCCC2)cc1	ZINC000012882752	569019064	/nfs/dbraw/zinc/01/90/64/569019064.db2.gz	UJXNNUQYTVFOBU-QFIPXVFZSA-N	-1	3	422.529	2.758	50	30		HFEAHM
CCOc1cc(/C=N/NC2=NS(=O)(=O)c3ccccc32)cc(Br)c1[O-]	ZINC000009850848	571288291	/nfs/dbraw/zinc/28/82/91/571288291.db2.gz	GJMSTRKFOZFOBR-GIJQJNRQSA-N	-1	3	424.276	2.626	50	30		HFEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)O[C@H](C)C(=O)N1CCCc2ccccc21	ZINC000032860301	525404293	/nfs/dbraw/zinc/40/42/93/525404293.db2.gz	VPWJKUZXHOZVRG-MRXNPFEDSA-N	-1	3	407.470	2.707	50	30		HFEAHM
Cc1nnc(SCc2cc(=O)[n-]c(NC(=N)Nc3ccc(C)cc3C)n2)s1	ZINC000002191149	557325104	/nfs/dbraw/zinc/32/51/04/557325104.db2.gz	KCSCWUBVNMKIKN-UHFFFAOYSA-N	-1	3	401.521	2.897	50	30		HFEAHM
CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[n-]c(=O)c1[C@@H]2c1ccc(OC(F)F)cc1	ZINC000018153177	558832306	/nfs/dbraw/zinc/83/23/06/558832306.db2.gz	VUYBIHFNIYZNAK-CYBMUJFWSA-N	-1	3	403.385	2.865	50	30		HFEAHM
C#CCNC(=O)c1cccc(S(=O)(=O)[N-]c2cc(C)ccc2Br)c1	ZINC000012548597	568851742	/nfs/dbraw/zinc/85/17/42/568851742.db2.gz	XUUQOZVDAMECRB-UHFFFAOYSA-N	-1	3	407.289	2.921	50	30		HFEAHM
Cc1c(C#N)c([N-]C(=O)c2nn(C)c(C)c2Br)sc1C(=O)N(C)C	ZINC000002778776	568923584	/nfs/dbraw/zinc/92/35/84/568923584.db2.gz	NUGMIMAZPPJALN-UHFFFAOYSA-N	-1	3	410.297	2.687	50	30		HFEAHM
C[C@H](OC(=O)c1cccc([N-]S(C)(=O)=O)c1)C(=O)Nc1ccc2c(c1)OCO2	ZINC000006144274	569014417	/nfs/dbraw/zinc/01/44/17/569014417.db2.gz	GQTZSMOGHPNFOJ-NSHDSACASA-N	-1	3	406.416	2.620	50	30		HFEAHM
CCOC(=O)[C@H](Cc1ccccc1)N(CC)C(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C	ZINC000170597999	569242280	/nfs/dbraw/zinc/24/22/80/569242280.db2.gz	VFDPEGFQOPCMJU-NRFANRHFSA-N	-1	3	423.513	2.819	50	30		HFEAHM
COc1cc(C=NN2C(=S)N=NC2c2ccncc2)cc(Br)c1[O-]	ZINC000001288064	522000618	/nfs/dbraw/zinc/00/06/18/522000618.db2.gz	FETOKDUXIZSAMW-QGMBQPNBSA-N	-1	3	406.265	2.988	50	30		HFEAHM
COCCCNC(=O)c1c(N)n(/N=C/c2cccc([O-])c2)c2nc3ccccc3nc21	ZINC000002251770	557331277	/nfs/dbraw/zinc/33/12/77/557331277.db2.gz	LBIXZULMAYTRSB-DHRITJCHSA-N	-1	3	418.457	2.521	50	30		HFEAHM
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)c([O-])c1	ZINC000020309823	568598302	/nfs/dbraw/zinc/59/83/02/568598302.db2.gz	ARVFBWVNPJMONG-FQEVSTJZSA-N	-1	3	410.470	2.931	50	30		HFEAHM
C=CCn1c(SCC(=O)Nc2nnc(CC)s2)nnc1-c1ccccc1[O-]	ZINC000008971354	568985358	/nfs/dbraw/zinc/98/53/58/568985358.db2.gz	KHAUMXOKQDAEPD-UHFFFAOYSA-N	-1	3	402.505	2.981	50	30		HFEAHM
N#Cc1ccsc1NC(=O)CSc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1	ZINC000009377797	571253149	/nfs/dbraw/zinc/25/31/49/571253149.db2.gz	GFMNTONZTZFMDO-UHFFFAOYSA-N	-1	3	408.468	2.773	50	30		HFEAHM
COc1ccc(OC)c(S(=O)(=O)[N-]N=Cc2c[nH]nc2-c2ccc(F)cc2)c1	ZINC000032575628	524875083	/nfs/dbraw/zinc/87/50/83/524875083.db2.gz	DZFCZDQXQNGQTC-NHDPSOOVSA-N	-1	3	404.423	2.545	50	30		HFEAHM
Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2cccc(-c3nnn[n-]3)c2)cc1	ZINC000038599652	525535871	/nfs/dbraw/zinc/53/58/71/525535871.db2.gz	NBIUXBZVHIOMHG-KRWDZBQOSA-N	-1	3	412.475	2.616	50	30		HFEAHM
Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2cccc(-c3nn[n-]n3)c2)cc1	ZINC000038599652	525535888	/nfs/dbraw/zinc/53/58/88/525535888.db2.gz	NBIUXBZVHIOMHG-KRWDZBQOSA-N	-1	3	412.475	2.616	50	30		HFEAHM
CN(C)c1ccc(/C=N/N=C2/SC(CC(=O)[O-])C(=O)N2c2ccc(O)cc2)cc1	ZINC000004140263	557519334	/nfs/dbraw/zinc/51/93/34/557519334.db2.gz	IMDXISWNILORIK-YVVRBFERSA-N	-1	3	412.471	2.771	50	30		HFEAHM
C=CCSc1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccc(F)c(Cl)c1)CC(=O)N2	ZINC000046074494	568426720	/nfs/dbraw/zinc/42/67/20/568426720.db2.gz	BXCWOIVRKKEQTO-VIFPVBQESA-N	-1	3	408.842	2.905	50	30		HFEAHM