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)(Oc1c(Br)cc(/C=N/[O-])cc1Br)c1ccccc1	ZINC000409066278	556941871	/nfs/dbraw/zinc/94/18/71/556941871.db2.gz	BKMYLTXRVAORPP-LZYBPNLTSA-N	-1	1	435.093	3.787	40	30		IHEBMM
C=CCc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(OC)c1OCc1ccccc1Cl	ZINC000409074546	556943245	/nfs/dbraw/zinc/94/32/45/556943245.db2.gz	MVBVAXBMWXKJNL-UHFFFAOYSA-N	-1	1	442.924	3.570	40	30		IHEBMM
N#Cc1ccccc1COc1c(Cl)cc(/C=C2/NC(=O)[N-]C2=O)cc1Br	ZINC000409048025	569286874	/nfs/dbraw/zinc/28/68/74/569286874.db2.gz	QHLQQLZWXZUTIU-VIZOYTHASA-N	-1	1	432.661	3.733	40	30		IHEBMM
C=CCOc1cccc([N-]S(=O)(=O)c2ccc(OC)c(I)c2)c1	ZINC000408614406	555985006	/nfs/dbraw/zinc/98/50/06/555985006.db2.gz	BWEAIBGDZDCQHA-UHFFFAOYSA-N	-1	1	445.278	3.665	40	30		IHEBMM
CCc1ccc(S(=O)(=O)[N-]c2ccccc2/C(=N/NC(N)=S)c2ccccc2)cc1	ZINC000019681046	556841484	/nfs/dbraw/zinc/84/14/84/556841484.db2.gz	RYWGWVXLBGXCHV-DARPEHSRSA-N	-1	1	438.578	3.635	40	30		IHEBMM
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(Cl)c([O-])c(OCC)c2)S1	ZINC000409081774	556947698	/nfs/dbraw/zinc/94/76/98/556947698.db2.gz	HZARCSYHCMCXOU-UVTDQMKNSA-N	-1	1	439.917	3.792	40	30		IHEBMM
C=CCc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc(OC)c1OCc1ccc(C)cc1	ZINC000408917152	556888700	/nfs/dbraw/zinc/88/87/00/556888700.db2.gz	NWIKMMPJKAQFID-XDHOZWIPSA-N	-1	1	436.533	3.568	40	30		IHEBMM
O=C([O-])COc1ccccc1/C=N\N1CCN(C2c3ccccc3-c3ccccc32)CC1	ZINC000013940989	556975049	/nfs/dbraw/zinc/97/50/49/556975049.db2.gz	RBNPBCKKOTUXGL-PKAZHMFMSA-N	-1	1	427.504	3.872	40	30		IHEBMM
COc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c(Br)c(Br)c1[O-]	ZINC000036476337	522007673	/nfs/dbraw/zinc/00/76/73/522007673.db2.gz	KIYDIVNWLDVBTB-ZWSORDCHSA-N	-1	1	446.055	3.675	40	30		IHEBMM
[O-]c1c(Br)cc(C=NNc2nc3ccccc3[nH]2)c(O)c1Br	ZINC000409047858	556931755	/nfs/dbraw/zinc/93/17/55/556931755.db2.gz	NNEVYLKFDCVSIJ-UBKPWBPPSA-N	-1	1	426.068	3.945	40	30		IHEBMM
C=CCNC(=O)c1ccccc1NC(=O)c1cccc([N-]S(=O)(=O)c2ccc(C)cc2)c1	ZINC000010329709	556331791	/nfs/dbraw/zinc/33/17/91/556331791.db2.gz	RCGFBSZWGLZTGE-UHFFFAOYSA-N	-1	1	449.532	3.964	40	30		IHEBMM
C=CCN1C(=O)/C(=C/c2c(C)n(Cc3ccccc3F)c3ccccc23)C(=O)[N-]C1=S	ZINC000408902511	556885304	/nfs/dbraw/zinc/88/53/04/556885304.db2.gz	ISXLKCQHHXYRBQ-CPNJWEJPSA-N	-1	1	433.508	3.950	40	30		IHEBMM
C#CCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccc(OCc3ccccc3)c(OC)c1)CC(=O)N2	ZINC000013567332	518337461	/nfs/dbraw/zinc/33/74/61/518337461.db2.gz	AGQVEEJNHKCCJP-QGZVFWFLSA-N	-1	1	447.516	3.557	40	30		IHEBMM
C=C(C)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4[C@H](C)CCC[C@@H]4C)[n-]c(=O)c32)cc1	ZINC000059816816	518646051	/nfs/dbraw/zinc/64/60/51/518646051.db2.gz	AVEDABZWSJCOGQ-RVKKMQEKSA-N	-1	1	435.528	3.635	40	30		IHEBMM
COc1ccc([N-]S(=O)(=O)c2ccc(N=NCc3cccc(F)c3)c([N+](=O)[O-])c2)cc1	ZINC000009613172	555601426	/nfs/dbraw/zinc/60/14/26/555601426.db2.gz	ZFEYVFARMQASPC-LPYMAVHISA-N	-1	1	444.444	3.989	40	30		IHEBMM
COc1cc(/C=C2\S/C(=N\c3cccc(C(=O)[O-])c3C)N(C)C2=O)cc([N+](=O)[O-])c1O	ZINC000408934768	556895510	/nfs/dbraw/zinc/89/55/10/556895510.db2.gz	MKYRQHNSVFZVFF-NCMKJTCVSA-N	-1	1	443.437	3.549	40	30		IHEBMM
C#CCOc1ccccc1C=C(Sc1nc(-c2cc(OC)cc(OC)c2)n[nH]1)C(=O)[O-]	ZINC000408634469	556015023	/nfs/dbraw/zinc/01/50/23/556015023.db2.gz	UZBYDSAVRAHVTF-UNOMPAQXSA-N	-1	1	437.477	3.719	40	30		IHEBMM
C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(C)cc3)c(OCC)c2)C(=O)[N-]C1=S	ZINC000408902018	556883116	/nfs/dbraw/zinc/88/31/16/556883116.db2.gz	DPSCSDMQJSSGSU-CPNJWEJPSA-N	-1	1	436.533	3.785	40	30		IHEBMM
C#CCN1C(=O)S/C(=C/c2cc(OC)c([O-])c(Br)c2Br)C1=O	ZINC000409054444	556938134	/nfs/dbraw/zinc/93/81/34/556938134.db2.gz	GEMKQBRVHLFAQY-RMKNXTFCSA-N	-1	1	447.104	3.595	40	30		IHEBMM
C=CCc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(OC)c1OCc1ccc(Cl)cc1	ZINC000409065126	556941339	/nfs/dbraw/zinc/94/13/39/556941339.db2.gz	GJJBGFFIWUHHQQ-UHFFFAOYSA-N	-1	1	442.924	3.570	40	30		IHEBMM
CCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(Br)c(Cl)c1[O-]	ZINC000409343011	557070646	/nfs/dbraw/zinc/07/06/46/557070646.db2.gz	HEMIEWMVNITQJB-UHFFFAOYSA-N	-1	1	438.665	3.505	40	30		IHEBMM
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)[N-]c2ccccc2)c1	ZINC000409408469	557107812	/nfs/dbraw/zinc/10/78/12/557107812.db2.gz	CZBHXTMKPZHYPW-UHFFFAOYSA-N	-1	1	449.532	3.964	40	30		IHEBMM
C=CCNC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)[N-]c2cccc(C)c2)c1	ZINC000027390771	568863646	/nfs/dbraw/zinc/86/36/46/568863646.db2.gz	WBFRINHVIUQAEQ-UHFFFAOYSA-N	-1	1	449.532	3.964	40	30		IHEBMM
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cccc(Br)c3)c2C)C(=O)[N-]C1=S	ZINC000408903588	556886098	/nfs/dbraw/zinc/88/60/98/556886098.db2.gz	TXIWYKOUQQLZJC-LICLKQGHSA-N	-1	1	444.354	3.669	40	30		IHEBMM
O=C(NCCC[C@H]1NC(=O)C(=C([O-])C=CC=Cc2ccccc2)C1=O)OCc1ccccc1	ZINC000104242751	557323344	/nfs/dbraw/zinc/32/33/44/557323344.db2.gz	OHBXOPWDEWQHDF-KLZKNSJSSA-N	-1	1	446.503	3.842	40	30		IHEBMM
C=CCN1C(=O)/C(=C/c2c(C)n(-c3ccccc3)c(C)c2Br)C(=O)[N-]C1=S	ZINC000408901992	556883143	/nfs/dbraw/zinc/88/31/43/556883143.db2.gz	JQASMTJGJRXAQC-LFIBNONCSA-N	-1	1	444.354	3.669	40	30		IHEBMM
CC/N=C1/S/C(=C/c2cc(Cl)cc(I)c2[O-])C(=O)N1CC	ZINC000408928686	556893397	/nfs/dbraw/zinc/89/33/97/556893397.db2.gz	DIISGDVUSFAJTJ-DRJRLXOOSA-N	-1	1	436.702	3.962	40	30		IHEBMM
COc1cc(CN=Nc2ncccc2[N+](=O)[O-])c(Br)c(Br)c1[O-]	ZINC000409071707	556945693	/nfs/dbraw/zinc/94/56/93/556945693.db2.gz	HZASOIUHTUWXCI-UBKPWBPPSA-N	-1	1	446.055	3.675	40	30		IHEBMM
C=CCNC(=O)c1ccccc1NC(=O)c1ccc([N-]S(=O)(=O)c2ccccc2)c(C)c1	ZINC000010363584	569223853	/nfs/dbraw/zinc/22/38/53/569223853.db2.gz	NLPBHPNBEJPNSI-UHFFFAOYSA-N	-1	1	449.532	3.964	40	30		IHEBMM
CC(=NNc1nnc(SCC(=O)Nc2cccc(Cl)c2)[n-]1)c1ccc2c(c1)OCO2	ZINC000020159917	556993389	/nfs/dbraw/zinc/99/33/89/556993389.db2.gz	QRCAAXHUZCYZPP-FOKLQQMPSA-N	-1	1	444.904	3.754	40	30		IHEBMM
C=CCSc1nnc(NC(=O)c2cccc([N-]S(=O)(=O)c3ccccc3)c2)s1	ZINC000021583544	519091781	/nfs/dbraw/zinc/09/17/81/519091781.db2.gz	FSKPKFSTWKRVKM-UHFFFAOYSA-N	-1	1	432.552	3.869	40	30		IHEBMM
COc1cc(OC)cc(-c2n[nH]c(SC(=Cc3cccc(OCC#N)c3)C(=O)[O-])n2)c1	ZINC000408631256	556002538	/nfs/dbraw/zinc/00/25/38/556002538.db2.gz	CQNKUQLWSCICBF-NVMNQCDNSA-N	-1	1	438.465	3.609	40	30		IHEBMM
C=CCc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(OC)c1OCc1cccc(Cl)c1	ZINC000409063568	556940618	/nfs/dbraw/zinc/94/06/18/556940618.db2.gz	CMFOVVYZDBKPCT-UHFFFAOYSA-N	-1	1	442.924	3.570	40	30		IHEBMM
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc([O-])c(Br)c1	ZINC000409293504	557050396	/nfs/dbraw/zinc/05/03/96/557050396.db2.gz	YTWVSBOKPICKDI-UHFFFAOYSA-N	-1	1	437.091	3.818	40	30		IHEBMM
C=CCOc1c(I)cc(C=C2SC(=S)[N-]C2=O)cc1OCC	ZINC000408528111	555724750	/nfs/dbraw/zinc/72/47/50/555724750.db2.gz	CMCVRTVEHKPVPC-WQLSENKSSA-N	-1	1	447.319	3.744	40	30		IHEBMM
CCOC(=O)c1sc(N=Nc2c(C)[n-]n(-c3ccccc3)c2=O)c(C(=O)OCC)c1C	ZINC000102108100	568876451	/nfs/dbraw/zinc/87/64/51/568876451.db2.gz	SPIFMLCZIUMZCL-JWGURIENSA-N	-1	1	442.497	3.601	40	30		IHEBMM
C#CCOc1ccc(C=C(Sc2nc(-c3cc(OC)cc(OC)c3)n[nH]2)C(=O)[O-])cc1	ZINC000408632443	556006314	/nfs/dbraw/zinc/00/63/14/556006314.db2.gz	IWFPHWOZPRTVBR-GRSHGNNSSA-N	-1	1	437.477	3.719	40	30		IHEBMM
C=C(C)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4[C@@H](C)CCC[C@@H]4C)[n-]c(=O)c32)cc1	ZINC000038828405	518646612	/nfs/dbraw/zinc/64/66/12/518646612.db2.gz	AVEDABZWSJCOGQ-MPGHIAIKSA-N	-1	1	435.528	3.635	40	30		IHEBMM
C=C(C)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4[C@H](C)CCC[C@@H]4C)[n-]c(=O)c32)cc1	ZINC000038828403	518647210	/nfs/dbraw/zinc/64/72/10/518647210.db2.gz	AVEDABZWSJCOGQ-DAYGRLMNSA-N	-1	1	435.528	3.635	40	30		IHEBMM
C#CCOc1c(Br)cc(C=C2SC(=S)[N-]C2=O)cc1Br	ZINC000408531410	555732321	/nfs/dbraw/zinc/73/23/21/555732321.db2.gz	PTOHGZUTYOSSDV-POHAHGRESA-N	-1	1	433.146	3.712	40	30		IHEBMM
CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])cc(OC)c2O)S/C1=N\c1cccc(C(=O)[O-])c1	ZINC000035656249	556211331	/nfs/dbraw/zinc/21/13/31/556211331.db2.gz	RQQSIIHPGIVKKY-SEOIAPGZSA-N	-1	1	443.437	3.631	40	30		IHEBMM
CCOC(=O)c1sc(=NN=C(C(C)=O)C(=O)Nc2cc(Cl)ccc2Cl)[n-]c1C	ZINC000100208392	557247776	/nfs/dbraw/zinc/24/77/76/557247776.db2.gz	ZBLYZHXGUFMNST-LPYMAVHISA-N	-1	1	443.312	3.931	40	30		IHEBMM
C=CCNC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(C)cc2)c1	ZINC000027390708	568863653	/nfs/dbraw/zinc/86/36/53/568863653.db2.gz	PGDPEIQKWCVTJY-UHFFFAOYSA-N	-1	1	449.532	3.964	40	30		IHEBMM
COc1ccccc1[N-]N=C1C(=O)N(c2ccccc2)C(=S)N(c2ccccc2)C1=O	ZINC000001619385	555706288	/nfs/dbraw/zinc/70/62/88/555706288.db2.gz	QFHBRVCGPVXJFF-UHFFFAOYSA-N	-1	1	430.489	3.828	40	30		IHEBMM
O=C(NCCC[C@H]1NC(=O)C(=C([O-])C=CC=Cc2ccccc2)C1=O)OCc1ccccc1	ZINC000008651752	556196643	/nfs/dbraw/zinc/19/66/43/556196643.db2.gz	OHBXOPWDEWQHDF-IBEPDWPFSA-N	-1	1	446.503	3.842	40	30		IHEBMM
CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])cc(OC)c2O)S/C1=N\c1ccc(C(=O)[O-])cc1	ZINC000035657120	556227188	/nfs/dbraw/zinc/22/71/88/556227188.db2.gz	UKGKYFDGPQHKFE-SEOIAPGZSA-N	-1	1	443.437	3.631	40	30		IHEBMM
C=CCNC(=O)c1ccccc1NC(=O)c1cccc([N-]S(=O)(=O)c2ccccc2)c1C	ZINC000010328306	556331782	/nfs/dbraw/zinc/33/17/82/556331782.db2.gz	VTQFMNHLPHUVFQ-UHFFFAOYSA-N	-1	1	449.532	3.964	40	30		IHEBMM
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccccc3)c(OC)c2)C(=O)[N-]C1=S	ZINC000408903622	556886084	/nfs/dbraw/zinc/88/60/84/556886084.db2.gz	UULIRUJWTKEAPN-MHWRWJLKSA-N	-1	1	442.924	3.740	40	30		IHEBMM
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N=NCc3cc(Br)ccc3O)cc21	ZINC000013590578	523348811	/nfs/dbraw/zinc/34/88/11/523348811.db2.gz	VICHZCSQCBNIDR-UYOCIXKTSA-N	-1	1	448.248	3.773	40	30		IHEBMM
Cc1ccc(C=NNc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)[n-]2)o1	ZINC000020407287	525963688	/nfs/dbraw/zinc/96/36/88/525963688.db2.gz	AJGBUMFKFWBBEF-ZVBGSRNCSA-N	-1	1	441.542	3.695	40	30		IHEBMM
C=CCc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc(OC)c1OCc1cccc(C)c1	ZINC000408917312	556888858	/nfs/dbraw/zinc/88/88/58/556888858.db2.gz	QXDJPWYTFDNIOJ-XDHOZWIPSA-N	-1	1	436.533	3.568	40	30		IHEBMM
C=CCNC(=O)c1ccccc1NC(=O)c1cccc([N-]S(=O)(=O)c2ccccc2)c1	ZINC000010314842	568819859	/nfs/dbraw/zinc/81/98/59/568819859.db2.gz	DPSBIPJFKQXIMV-UHFFFAOYSA-N	-1	1	435.505	3.656	40	30		IHEBMM
C=CCOc1cccc([N-]S(=O)(=O)c2ccc(OC)c(C(=O)N3CCC(C)CC3)c2)c1	ZINC000408703248	556107896	/nfs/dbraw/zinc/10/78/96/556107896.db2.gz	PJEBTRLAMFYAMV-UHFFFAOYSA-N	-1	1	444.553	3.933	40	30		IHEBMM
C=CCNC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)[N-]c2ccccc2C)c1	ZINC000223938158	557390811	/nfs/dbraw/zinc/39/08/11/557390811.db2.gz	RPFAZQBPOJFBIC-UHFFFAOYSA-N	-1	1	449.532	3.964	40	30		IHEBMM
C=CCNC(=O)COc1ccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)cc1Cl	ZINC000408595070	555961389	/nfs/dbraw/zinc/96/13/89/555961389.db2.gz	SZQAVJXIXZQZIE-UHFFFAOYSA-N	-1	1	448.850	3.841	40	30		IHEBMM
C=CCOc1c(Br)cc(C=C(Sc2nc(C)n[nH]2)C(=O)[O-])cc1OC	ZINC000409188883	556988898	/nfs/dbraw/zinc/98/88/98/556988898.db2.gz	BORCQXYPKSPQHQ-JYRVWZFOSA-N	-1	1	426.292	3.667	40	30		IHEBMM
C=CCOc1c(Br)cc(C=C(Sc2n[nH]c(C)n2)C(=O)[O-])cc1OC	ZINC000409188883	556988901	/nfs/dbraw/zinc/98/89/01/556988901.db2.gz	BORCQXYPKSPQHQ-JYRVWZFOSA-N	-1	1	426.292	3.667	40	30		IHEBMM
C=C(C)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4[C@H](C)CCC[C@H]4C)[n-]c(=O)c32)cc1	ZINC000059816827	569249711	/nfs/dbraw/zinc/24/97/11/569249711.db2.gz	AVEDABZWSJCOGQ-IIDMSEBBSA-N	-1	1	435.528	3.635	40	30		IHEBMM
CN1C(=O)/C(=C/c2c(OCc3ccccc3C#N)ccc3ccccc32)C(=O)[N-]C1=S	ZINC000408915821	569286738	/nfs/dbraw/zinc/28/67/38/569286738.db2.gz	ZPHMGUXUMIZOIA-UDWIEESQSA-N	-1	1	427.485	3.547	40	30		IHEBMM
C=C(C)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4[C@@H](C)CCC[C@@H]4C)[n-]c(=O)c32)cc1	ZINC000059816820	518646722	/nfs/dbraw/zinc/64/67/22/518646722.db2.gz	AVEDABZWSJCOGQ-RLFYNMQTSA-N	-1	1	435.528	3.635	40	30		IHEBMM
Cc1[nH]c2ccccc2c1/C=N/n1c(-c2ccc([O-])c(C(N)=O)c2)cs/c1=N/C1CC1	ZINC000102960991	525432783	/nfs/dbraw/zinc/43/27/83/525432783.db2.gz	JQWGKFJFSAVMCK-HZHYECHXSA-N	-1	1	431.521	3.756	40	30		IHEBMM
COc1cc(OC)cc(-c2n[nH]c(SC(=Cc3ccc(OCC#N)cc3)C(=O)[O-])n2)c1	ZINC000408634946	556011842	/nfs/dbraw/zinc/01/18/42/556011842.db2.gz	YEWOYPGMGBPXPA-NVMNQCDNSA-N	-1	1	438.465	3.609	40	30		IHEBMM
COc1ccc([N-]S(=O)(=O)c2ccc(N=NC(C)c3cccnc3)c([N+](=O)[O-])c2)cc1	ZINC000024035006	557132972	/nfs/dbraw/zinc/13/29/72/557132972.db2.gz	IPDIQIJNSKHYGE-HYARGMPZSA-N	-1	1	441.469	3.635	40	30		IHEBMM
C=CCN1C(=O)C(=Cc2ccccc2OCC(=O)Nc2ccc(C)cc2)C(=O)[N-]C1=S	ZINC000096499242	557838510	/nfs/dbraw/zinc/83/85/10/557838510.db2.gz	AJZQOVOPOMKXKZ-QGOAFFKASA-N	-1	1	435.505	3.666	40	30		IHEBMM
CSc1ccc(S(=O)(=O)[N-]c2ccc(CC#N)cc2)cc1C(=O)N1CCCCC1	ZINC000026116094	569242323	/nfs/dbraw/zinc/24/23/23/569242323.db2.gz	IJIDRLSNIXFJIT-UHFFFAOYSA-N	-1	1	429.567	3.901	40	30		IHEBMM
C=CCSc1nnc(NC(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2)s1	ZINC000021583504	519091755	/nfs/dbraw/zinc/09/17/55/519091755.db2.gz	MNOCIQHMJGSIAQ-UHFFFAOYSA-N	-1	1	432.552	3.869	40	30		IHEBMM
O=C(CSc1nnc(NN=Cc2cccs2)[n-]1)Nc1ccc(OC(F)(F)F)cc1	ZINC000020479773	527050283	/nfs/dbraw/zinc/05/02/83/527050283.db2.gz	TURVBPUIXJLLEK-DNTJNYDQSA-N	-1	1	442.448	3.942	40	30		IHEBMM
CSc1cc(Cl)c(C)cc1S(=O)(=O)N=C([O-])NN=c1cnc2ccccc2[nH]1	ZINC000001857845	555720790	/nfs/dbraw/zinc/72/07/90/555720790.db2.gz	WKNBQMJYENHDOP-UHFFFAOYSA-N	-1	1	437.934	3.533	40	30		IHEBMM
CSc1cc(Cl)c(C)cc1S(=O)([O-])=NC(=O)NN=c1cnc2ccccc2[nH]1	ZINC000001857845	555720794	/nfs/dbraw/zinc/72/07/94/555720794.db2.gz	WKNBQMJYENHDOP-UHFFFAOYSA-N	-1	1	437.934	3.533	40	30		IHEBMM
C=CCNC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)[N-]c2ccccc2)c1	ZINC000223920390	557390916	/nfs/dbraw/zinc/39/09/16/557390916.db2.gz	AWNHLRKAEOLSAV-UHFFFAOYSA-N	-1	1	435.505	3.656	40	30		IHEBMM
COc1cc(OC)cc(-c2n[nH]c(SC(=Cc3ccccc3OCC#N)C(=O)[O-])n2)c1	ZINC000408633707	556009415	/nfs/dbraw/zinc/00/94/15/556009415.db2.gz	ORDAXBMACIZRFQ-WQRHYEAKSA-N	-1	1	438.465	3.609	40	30		IHEBMM
COc1cc(C=Nn2c(C)n[n-]c2=S)ccc1OCC(=O)Nc1ccccc1Cl	ZINC000057619048	557255594	/nfs/dbraw/zinc/25/55/94/557255594.db2.gz	AFRNKIZSULHGEU-UFFVCSGVSA-N	-1	1	431.905	3.811	40	30		IHEBMM
O=C1CC(N=Nc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2[N+](=O)[O-])c2ccccc21	ZINC000102934641	568890750	/nfs/dbraw/zinc/89/07/50/568890750.db2.gz	IXKUDIXIJDHPAT-NMWGTECJSA-N	-1	1	436.449	3.798	40	30		IHEBMM
C=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3Cl)c(OC)c2)C(=O)[N-]C1=S	ZINC000408902390	556885294	/nfs/dbraw/zinc/88/52/94/556885294.db2.gz	IHBHQXMSTFCARN-LFIBNONCSA-N	-1	1	442.924	3.740	40	30		IHEBMM
COc1cc(CN=Nc2ccc(C(F)(F)F)cn2)c(Br)cc1OCC(=O)[O-]	ZINC000409097509	556953601	/nfs/dbraw/zinc/95/36/01/556953601.db2.gz	GVODVWFXXYZYLL-GEVRCRHISA-N	-1	1	448.195	3.781	40	30		IHEBMM
N#CCc1ccc([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)cc1	ZINC000225740984	557771333	/nfs/dbraw/zinc/77/13/33/557771333.db2.gz	AFILFKVZVXXEAZ-UHFFFAOYSA-N	-1	1	435.530	3.978	40	30		IHEBMM
O=C(NCCC[C@H]1NC(=O)C(=C([O-])C=CC=Cc2ccccc2)C1=O)OCc1ccccc1	ZINC000104242745	557323277	/nfs/dbraw/zinc/32/32/77/557323277.db2.gz	OHBXOPWDEWQHDF-MCHQEZJUSA-N	-1	1	446.503	3.842	40	30		IHEBMM
C=CCc1cc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)ccc1OCC(=O)[O-]	ZINC000059136352	557815906	/nfs/dbraw/zinc/81/59/06/557815906.db2.gz	VCFKRVQBZFNEOA-RVDMUPIBSA-N	-1	1	440.452	3.689	40	30		IHEBMM
COc1ccc(S(=O)(=O)[N-]c2ccc(CC#N)cc2)cc1C(=O)N1CCCCCC1	ZINC000408693402	556098781	/nfs/dbraw/zinc/09/87/81/556098781.db2.gz	SATSYLQDKAYMEW-UHFFFAOYSA-N	-1	1	427.526	3.578	40	30		IHEBMM
C=CCN1C(=O)/C(=C\c2cc(C)n(-c3cc(Cl)ccc3OC)c2C)C(=O)[N-]C1=S	ZINC000408903083	556885528	/nfs/dbraw/zinc/88/55/28/556885528.db2.gz	OWDYXEPHXJKCEM-MHWRWJLKSA-N	-1	1	429.929	3.569	40	30		IHEBMM
C=CCN1C(=O)C(=Cc2cc(C)n(-c3ccc(OC)cc3[N+](=O)[O-])c2C)C(=O)[N-]C1=S	ZINC000001128287	568833127	/nfs/dbraw/zinc/83/31/27/568833127.db2.gz	SFRKYNMNNFAJNW-MHWRWJLKSA-N	-1	1	440.481	3.664	40	30		IHEBMM
O=C(CSc1nnc(NN=Cc2ccc(Cl)cc2)[n-]1)Nc1ccccc1[N+](=O)[O-]	ZINC000020508069	527049051	/nfs/dbraw/zinc/04/90/51/527049051.db2.gz	CSQPUNHUIUMBDZ-DJKKODMXSA-N	-1	1	431.865	3.543	40	30		IHEBMM
C=CCOc1cccc([N-]S(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCC3)c2)c1	ZINC000408693123	556093163	/nfs/dbraw/zinc/09/31/63/556093163.db2.gz	IPGKGPXFORSKFX-UHFFFAOYSA-N	-1	1	430.526	3.687	40	30		IHEBMM
C=CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(Br)cc3)c2C)C(=O)[N-]C1=S	ZINC000408902572	556885311	/nfs/dbraw/zinc/88/53/11/556885311.db2.gz	KGEFIAJRXZXMLH-BOPFTXTBSA-N	-1	1	444.354	3.669	40	30		IHEBMM
COc1cc(CN=Nc2ccc(C(F)(F)F)cn2)cc(Br)c1OCC(=O)[O-]	ZINC000409097138	556953510	/nfs/dbraw/zinc/95/35/10/556953510.db2.gz	LOTJVYQVOIUYPR-GEVRCRHISA-N	-1	1	448.195	3.781	40	30		IHEBMM
C#CCOc1c(Br)cc(Br)cc1C=C1SC(=S)[N-]C1=O	ZINC000408531369	555732017	/nfs/dbraw/zinc/73/20/17/555732017.db2.gz	PNSCHRMXPSNLKU-YHYXMXQVSA-N	-1	1	433.146	3.712	40	30		IHEBMM
Cc1nc2ccccc2c(=O)n1/N=C/c1c([O-])cc(Br)cc1Br	ZINC000016363339	556603118	/nfs/dbraw/zinc/60/31/18/556603118.db2.gz	ZWFDBYUENRTHNH-UFWORHAWSA-N	-1	1	437.091	3.818	40	30		IHEBMM
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccccc3Br)c2C)C(=O)[N-]C1=S	ZINC000408903624	556886104	/nfs/dbraw/zinc/88/61/04/556886104.db2.gz	UUYBZYUNMQQOOS-RVDMUPIBSA-N	-1	1	444.354	3.669	40	30		IHEBMM
C#CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccc(OCc3ccccc3)c(OC)c1)CC(=O)N2	ZINC000013567331	518337059	/nfs/dbraw/zinc/33/70/59/518337059.db2.gz	AGQVEEJNHKCCJP-KRWDZBQOSA-N	-1	1	447.516	3.557	40	30		IHEBMM
Brc1ccc(C=N[N-]c2nc(Nc3ccccc3)nc(N3CCCCC3)n2)o1	ZINC000408725396	556155660	/nfs/dbraw/zinc/15/56/60/556155660.db2.gz	FUCCSGXKQOKWAE-FYJGNVAPSA-N	-1	1	442.321	3.829	40	30		IHEBMM
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(C)c([N-]S(=O)(=O)c2ccccc2)c1	ZINC000010315194	569222745	/nfs/dbraw/zinc/22/27/45/569222745.db2.gz	YXHOGXJICPPDKX-UHFFFAOYSA-N	-1	1	449.532	3.964	40	30		IHEBMM
Cc1[nH]c2ccccc2c1/C=N/n1c(-c2ccc([O-])c(C(N)=O)c2)cs/c1=N\C1CC1	ZINC000013095986	525432384	/nfs/dbraw/zinc/43/23/84/525432384.db2.gz	JQWGKFJFSAVMCK-ZVUUMBOMSA-N	-1	1	431.521	3.756	40	30		IHEBMM
O=C(NCCC[C@H]1NC(=O)C(=C([O-])C=CC=Cc2ccccc2)C1=O)OCc1ccccc1	ZINC000008651751	556196634	/nfs/dbraw/zinc/19/66/34/556196634.db2.gz	OHBXOPWDEWQHDF-ZFTBWRDGSA-N	-1	1	446.503	3.842	40	30		IHEBMM