smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCn1cc(CN2CCC(C[C@@H]3CC(c4cccc(F)c4)=NO3)(C(=O)[O-])CC2)c(C)n1	ZINC000072389717	519277439	/nfs/dbraw/zinc/27/74/39/519277439.db2.gz	LRQZXUGKTIKEHL-NRFANRHFSA-N	-1	3	440.519	3.767	40	30		IHEBHM
C=CCn1cc(CN2CCC(C[C@@H]3CC(c4ccccc4C)=NO3)(C(=O)[O-])CC2)c(C)n1	ZINC000072389727	519278799	/nfs/dbraw/zinc/27/87/99/519278799.db2.gz	OBZUYSRYBWTKGN-NRFANRHFSA-N	-1	3	436.556	3.936	40	30		IHEBHM
COc1cccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(C#N)cc2)c1	ZINC000101188167	556749286	/nfs/dbraw/zinc/74/92/86/556749286.db2.gz	HKOMONGSAWTIIM-VABKMULXSA-N	-1	3	425.444	3.618	40	30		IHEBHM
CCOc1cc(C=NNc2ccc([N+](=O)[O-])cc2)cc(I)c1[O-]	ZINC000408908416	556887016	/nfs/dbraw/zinc/88/70/16/556887016.db2.gz	CIKMDOJBDBPVNX-MFOYZWKCSA-N	-1	3	427.198	3.750	40	30		IHEBHM
CC(=[NH+][N-]c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCC3)[n-]1)c1ccccc1	ZINC000020159892	556993502	/nfs/dbraw/zinc/99/35/02/556993502.db2.gz	KDNULMYDCHVGKM-WYMPLXKRSA-N	-1	3	437.554	3.793	40	30		IHEBHM
CC(=NNc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCC3)[n-]1)c1ccccc1	ZINC000020159892	556993503	/nfs/dbraw/zinc/99/35/03/556993503.db2.gz	KDNULMYDCHVGKM-WYMPLXKRSA-N	-1	3	437.554	3.793	40	30		IHEBHM
C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@@H]2c1ccc([O-])c(Br)c1	ZINC000261362938	569315665	/nfs/dbraw/zinc/31/56/65/569315665.db2.gz	NSILRLIQLVFOMI-KRWDZBQOSA-O	-1	3	444.334	3.855	40	30		IHEBHM
C=CCc1c(COC)nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)[n-]c1=O	ZINC000022448676	519122701	/nfs/dbraw/zinc/12/27/01/519122701.db2.gz	WHLOHAXOKGFKRB-UHFFFAOYSA-N	-1	3	430.552	3.556	40	30		IHEBHM
C=CCOc1ccc([N-]S(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCC3)c2)cc1	ZINC000408693057	556093233	/nfs/dbraw/zinc/09/32/33/556093233.db2.gz	DJZKZNGVPQVRGB-UHFFFAOYSA-N	-1	3	430.526	3.687	40	30		IHEBHM
O=C1[C@H]2[C@H](C(=O)N1c1ccccc1[N+](=O)[O-])C1(/C=N/[O-])c3ccccc3C2c2ccccc21	ZINC000408729134	556169875	/nfs/dbraw/zinc/16/98/75/556169875.db2.gz	ATIJEHCJGPXXOT-KBTLMMDKSA-N	-1	3	439.427	3.606	40	30		IHEBHM
COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(I)c1[O-]	ZINC000408931944	556893211	/nfs/dbraw/zinc/89/32/11/556893211.db2.gz	SIWCDJLEDNTEMN-UDWIEESQSA-N	-1	3	438.265	3.593	40	30		IHEBHM
C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@H]2c1ccc([O-])c(Br)c1	ZINC000261362941	557125861	/nfs/dbraw/zinc/12/58/61/557125861.db2.gz	NSILRLIQLVFOMI-QGZVFWFLSA-O	-1	3	444.334	3.855	40	30		IHEBHM
Cc1cccc2cc(C#N)c(NCC[N-]S(=O)(=O)c3ccccc3C(F)(F)F)nc12	ZINC000035311718	524969217	/nfs/dbraw/zinc/96/92/17/524969217.db2.gz	GVIWHHRQGZZGCT-UHFFFAOYSA-N	-1	3	434.443	3.824	40	30		IHEBHM
O=C(CSc1nnc(NN=Cc2cccc(Br)c2)[n-]1)OCc1ccccc1	ZINC000020522771	527049482	/nfs/dbraw/zinc/04/94/82/527049482.db2.gz	YNAJJCMINBSUDC-KEBDBYFISA-N	-1	3	446.330	3.849	40	30		IHEBHM
O=C(CSc1nnc([N-][NH+]=Cc2cccc(Br)c2)[n-]1)OCc1ccccc1	ZINC000020522771	527049486	/nfs/dbraw/zinc/04/94/86/527049486.db2.gz	YNAJJCMINBSUDC-KEBDBYFISA-N	-1	3	446.330	3.849	40	30		IHEBHM
CC(N=Nc1n[n-]c(SCC(=O)NCc2ccco2)n1)C12CC3CC(CC(C3)C1)C2	ZINC000020159881	556993489	/nfs/dbraw/zinc/99/34/89/556993489.db2.gz	DGHQFJPJPKPTQA-ZMOGYAJESA-N	-1	3	428.562	3.810	40	30		IHEBHM
CC(N=Nc1nnc(SCC(=O)NCc2ccco2)[n-]1)C12CC3CC(CC(C3)C1)C2	ZINC000020159881	556993492	/nfs/dbraw/zinc/99/34/92/556993492.db2.gz	DGHQFJPJPKPTQA-ZMOGYAJESA-N	-1	3	428.562	3.810	40	30		IHEBHM
CC(N=Nc1nc(SCC(=O)NCc2ccco2)n[n-]1)C12CC3CC(CC(C3)C1)C2	ZINC000020159881	556993494	/nfs/dbraw/zinc/99/34/94/556993494.db2.gz	DGHQFJPJPKPTQA-ZMOGYAJESA-N	-1	3	428.562	3.810	40	30		IHEBHM
C=CCn1cc(CN2CCC[C@@](C[C@H]3CC(c4ccc(F)cc4)=NO3)(C(=O)[O-])C2)c(C)n1	ZINC000245227804	569205152	/nfs/dbraw/zinc/20/51/52/569205152.db2.gz	VUYUDIDMLKQTLW-QPPBQGQZSA-N	-1	3	440.519	3.767	40	30		IHEBHM
Cn1c(SCC(=O)Nc2ccccc2C#N)nnc1-c1cc(Br)ccc1[O-]	ZINC000408543574	569286293	/nfs/dbraw/zinc/28/62/93/569286293.db2.gz	OWWBUWMAFMHOEN-UHFFFAOYSA-N	-1	3	444.314	3.553	40	30		IHEBHM
COc1cc2c(cc1CN1CCC[C@@H]1c1cccc([N-]c3ncc(C#N)s3)n1)OCO2	ZINC000585294712	569584428	/nfs/dbraw/zinc/58/44/28/569584428.db2.gz	UIZZOTJRGBYJQS-QGZVFWFLSA-N	-1	3	435.509	4.228	40	30		IHEBHM
C#CCOc1ccc(CN2CCC(c3cc(=O)[n-]c(-c4cccnc4)n3)CC2)cc1OCC	ZINC000057760510	518323127	/nfs/dbraw/zinc/32/31/27/518323127.db2.gz	XSPIZJSMLCGPPK-UHFFFAOYSA-N	-1	3	444.535	3.622	40	30		IHEBHM
C#CCOc1ccc(CN2CCC[C@H](c3cc(=O)[n-]c(-c4ccncc4)n3)C2)cc1OCC	ZINC000057760523	518326405	/nfs/dbraw/zinc/32/64/05/518326405.db2.gz	SFHMEWJVAMIJOD-NRFANRHFSA-N	-1	3	444.535	3.622	40	30		IHEBHM
C=CCn1ncc(CN2CCC(C[C@@H]3CC(c4cccc(F)c4)=NO3)(C(=O)[O-])CC2)c1C	ZINC000072389719	519291830	/nfs/dbraw/zinc/29/18/30/519291830.db2.gz	XGRALLKTVBPGCQ-NRFANRHFSA-N	-1	3	440.519	3.767	40	30		IHEBHM
C=CCOc1ccc(NC(=O)C2([N-]S(=O)(=O)c3cccs3)CC2)c2ccccc12	ZINC000225930547	556683438	/nfs/dbraw/zinc/68/34/38/556683438.db2.gz	PVGJRIOVALRPLY-UHFFFAOYSA-N	-1	3	428.535	3.916	40	30		IHEBHM
C=CCSc1nnc([N-]C(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)s1	ZINC000016008226	519089415	/nfs/dbraw/zinc/08/94/15/519089415.db2.gz	XXULXBIWZRUUHR-UHFFFAOYSA-N	-1	3	444.991	3.506	40	30		IHEBHM
CCOc1cc(C=NNc2nc3ccccc3n2C)cc(I)c1[O-]	ZINC000408652378	556029953	/nfs/dbraw/zinc/02/99/53/556029953.db2.gz	HZDPISVKAFCAEC-VXLYETTFSA-N	-1	3	436.253	3.728	40	30		IHEBHM
COc1cccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(C#N)cc2)c1	ZINC000013788175	556736991	/nfs/dbraw/zinc/73/69/91/556736991.db2.gz	HKOMONGSAWTIIM-VJBWXMMDSA-N	-1	3	425.444	3.618	40	30		IHEBHM
C#CCOc1ccc(CN2CCC[C@@H](c3cc(=O)[n-]c(-c4ccccn4)n3)C2)cc1OCC	ZINC000057760557	518323064	/nfs/dbraw/zinc/32/30/64/518323064.db2.gz	FMBQEBZNIJZUHG-HXUWFJFHSA-N	-1	3	444.535	3.622	40	30		IHEBHM
C=C(C)c1ccc(NC(=O)C2CC(=O)Nc3nc(N4[C@H](C)CCC[C@@H]4C)[n-]c(=O)c32)cc1	ZINC000059816816	518646055	/nfs/dbraw/zinc/64/60/55/518646055.db2.gz	AVEDABZWSJCOGQ-RVKKMQEKSA-N	-1	3	435.528	3.635	40	30		IHEBHM
C=CCn1cc(CN2CCC(C[C@H]3CC(c4ccccc4C)=NO3)(C(=O)[O-])CC2)c(C)n1	ZINC000072389728	519276777	/nfs/dbraw/zinc/27/67/77/519276777.db2.gz	OBZUYSRYBWTKGN-OAQYLSRUSA-N	-1	3	436.556	3.936	40	30		IHEBHM
N#CCCN(CCC#N)Cc1ccc2c(O)c(CN(CCC#N)CCC#N)ccc2c1[O-]	ZINC000031342848	556522237	/nfs/dbraw/zinc/52/22/37/556522237.db2.gz	HDRKOCPBVISWHT-UHFFFAOYSA-N	-1	3	430.512	3.510	40	30		IHEBHM
COc1cc(Br)cc(/C=N/c2ccc(I)cn2)c1[O-]	ZINC000016194965	556589498	/nfs/dbraw/zinc/58/94/98/556589498.db2.gz	AVWFNAJQMMOZRI-OMCISZLKSA-N	-1	3	433.043	3.914	40	30		IHEBHM
CCOC(=O)[C@H](Cc1ccc(/N=C/c2ccc([O-])cc2)cc1)N1C(=O)c2ccccc2C1=O	ZINC000000825144	556699686	/nfs/dbraw/zinc/69/96/86/556699686.db2.gz	MSWJHNFFURYQHS-JEWPKMHUSA-N	-1	3	442.471	3.913	40	30		IHEBHM
CCOC(=O)[C@H](Cc1ccc(/N=C/c2cccc([O-])c2)cc1)N1C(=O)c2ccccc2C1=O	ZINC000000825152	556699811	/nfs/dbraw/zinc/69/98/11/556699811.db2.gz	UVROBAZMKJIYGF-JEWPKMHUSA-N	-1	3	442.471	3.913	40	30		IHEBHM
Cc1cccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC#N)cc3)cc2)c1	ZINC000226084645	557804976	/nfs/dbraw/zinc/80/49/76/557804976.db2.gz	GUJNJAOPNJNSSN-UHFFFAOYSA-N	-1	3	435.505	3.879	40	30		IHEBHM
CC(=O)c1sc(NC(=O)CSc2n[n-]c(COc3ccccc3F)n2)c(C#N)c1C	ZINC000409385385	569287666	/nfs/dbraw/zinc/28/76/66/569287666.db2.gz	KJERGVAVHYDSGV-UHFFFAOYSA-N	-1	3	445.501	3.698	40	30		IHEBHM
C=CCOc1ccc([C@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2ccc(C)cc2)cc1	ZINC000035993556	519049972	/nfs/dbraw/zinc/04/99/72/519049972.db2.gz	UXDSFGVYXADNHH-WAOWUJCRSA-N	-1	3	434.414	3.664	40	30		IHEBHM
Cc1ccccc1Nc1nc2no[nH]c-2nc1=NN=Cc1cc(Br)ccc1[O-]	ZINC000006444186	556836893	/nfs/dbraw/zinc/83/68/93/556836893.db2.gz	NRNMGTKNBQKUKI-AWQFTUOYSA-N	-1	3	440.261	3.979	40	30		IHEBHM
COc1ccccc1[C@@H]1Cc2c3c(=O)n(-c4ccccc4)nc-3[n-]cc2C(=O)C1=CN(C)C	ZINC000013639725	557384863	/nfs/dbraw/zinc/38/48/63/557384863.db2.gz	MQUZSODHNJFRHV-IGCAKMCNSA-N	-1	3	440.503	3.691	40	30		IHEBHM
Cc1cc(S(=O)(=O)[N-]c2ccccc2)ccc1OCC(=O)Nc1ccc(CC#N)cc1	ZINC000226055635	557803164	/nfs/dbraw/zinc/80/31/64/557803164.db2.gz	JXKBPEFHSMXAOB-UHFFFAOYSA-N	-1	3	435.505	3.879	40	30		IHEBHM
COc1cc(/C=N/N2C(=O)c3cccc4cccc(c43)C2=O)cc(Br)c1[O-]	ZINC000059484476	557825299	/nfs/dbraw/zinc/82/52/99/557825299.db2.gz	PBCXGCYQYFFEOB-LSHDLFTRSA-N	-1	3	425.238	3.947	40	30		IHEBHM
Cc1cc(C)cc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C#N)c3)cc2)c1	ZINC000222694332	568657430	/nfs/dbraw/zinc/65/74/30/568657430.db2.gz	QPWOSLQRQOCLAO-UHFFFAOYSA-N	-1	3	435.505	3.993	40	30		IHEBHM
C=CCc1cc(CN2CCC[C@H](c3cc(=O)[n-]c(-c4cccnc4)n3)C2)cc(OC)c1O	ZINC000072393156	568783434	/nfs/dbraw/zinc/78/34/34/568783434.db2.gz	NLYSCFYZHOQTDK-FQEVSTJZSA-N	-1	3	432.524	3.654	40	30		IHEBHM
C=CCOc1ccc([N-]S(=O)(=O)c2ccc(OC)c(C(=O)N3CCC(C)CC3)c2)cc1	ZINC000408702971	556107109	/nfs/dbraw/zinc/10/71/09/556107109.db2.gz	LFUJCXYCRYUFDU-UHFFFAOYSA-N	-1	3	444.553	3.933	40	30		IHEBHM
O=C1[C@@H]2[C@@H](C(=O)N1c1ccccc1[N+](=O)[O-])C1c3ccccc3C2(/C=N/[O-])c2ccccc21	ZINC000408729138	556169897	/nfs/dbraw/zinc/16/98/97/556169897.db2.gz	ATIJEHCJGPXXOT-MXOXPXRDSA-N	-1	3	439.427	3.606	40	30		IHEBHM
C=CCOc1ccc(NC(=O)C(C)(C)[N-]S(=O)(=O)Cc2cc(F)ccc2Cl)cc1	ZINC000225923538	556682957	/nfs/dbraw/zinc/68/29/57/556682957.db2.gz	OPZKYBGMRROFBW-UHFFFAOYSA-N	-1	3	440.924	3.881	40	30		IHEBHM
Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C#N)c3)c(C)c2)cc1	ZINC000222763056	568659825	/nfs/dbraw/zinc/65/98/25/568659825.db2.gz	BQWZTWKZRWNDQZ-UHFFFAOYSA-N	-1	3	435.505	3.993	40	30		IHEBHM
C=CCc1cc(CN2CCC[C@@H](c3cc(=O)[n-]c(-c4ccncc4)n3)C2)cc(OC)c1O	ZINC000072392997	568783465	/nfs/dbraw/zinc/78/34/65/568783465.db2.gz	ZCECXXBEQBZPOR-HXUWFJFHSA-N	-1	3	432.524	3.654	40	30		IHEBHM
C=CCn1cc(CN2CCC(C[C@@H]3CC(c4ccc(C)cc4)=NO3)(C(=O)[O-])CC2)c(C)n1	ZINC000019208835	568853540	/nfs/dbraw/zinc/85/35/40/568853540.db2.gz	BMDMHTXGYINKJO-QFIPXVFZSA-N	-1	3	436.556	3.936	40	30		IHEBHM
C=CCn1cc(CN2CCC(C[C@@H]3CC(c4ccccc4F)=NO3)(C(=O)[O-])CC2)c(C)n1	ZINC000072389711	519276877	/nfs/dbraw/zinc/27/68/77/519276877.db2.gz	YCLYHNWTAQJXFU-IBGZPJMESA-N	-1	3	440.519	3.767	40	30		IHEBHM
O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3ccccc3O)nc(N3CCCCC3)n2)cc1	ZINC000014920585	556458604	/nfs/dbraw/zinc/45/86/04/556458604.db2.gz	XNYVYBDKCWOTRH-HMAPJEAMSA-N	-1	3	434.460	3.665	40	30		IHEBHM
CCOc1ccc(/N=C2\SCCCN2C(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)cc1	ZINC000009590536	569297486	/nfs/dbraw/zinc/29/74/86/569297486.db2.gz	YCDBLVNUBCTRCS-RWEWTDSWSA-N	-1	3	438.553	3.848	40	30		IHEBHM
O=C1[C@H]2[C@@H](C(=O)N1c1ccccc1[N+](=O)[O-])C1(/C=N/[O-])c3ccccc3C2c2ccccc21	ZINC000408729136	556169926	/nfs/dbraw/zinc/16/99/26/556169926.db2.gz	ATIJEHCJGPXXOT-KBUTWLPRSA-N	-1	3	439.427	3.606	40	30		IHEBHM
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(N(CC)CC)cc3)c2C)C(=O)[N-]C1=S	ZINC000408903381	556885797	/nfs/dbraw/zinc/88/57/97/556885797.db2.gz	SFLCKEKZEFXIOR-RCCKNPSSSA-N	-1	3	436.581	3.753	40	30		IHEBHM
CC(=[NH+][N-]c1nnc(SCC(=O)Nc2cccc(Cl)c2)[n-]1)c1ccc2c(c1)OCO2	ZINC000020159917	556993391	/nfs/dbraw/zinc/99/33/91/556993391.db2.gz	QRCAAXHUZCYZPP-FOKLQQMPSA-N	-1	3	444.904	3.754	40	30		IHEBHM
C#CCOc1ccc(CN2CCC[C@@H](c3cc(=O)[n-]c(-c4cccnc4)n3)C2)cc1OCC	ZINC000057760532	518323009	/nfs/dbraw/zinc/32/30/09/518323009.db2.gz	ZPKPGNKHUHJHBA-OAQYLSRUSA-N	-1	3	444.535	3.622	40	30		IHEBHM
C=CCn1ncc(CN2CCC(C[C@@H]3CC(c4ccccc4C)=NO3)(C(=O)[O-])CC2)c1C	ZINC000072389731	519291312	/nfs/dbraw/zinc/29/13/12/519291312.db2.gz	MGCMHHBPYKJLNG-NRFANRHFSA-N	-1	3	436.556	3.936	40	30		IHEBHM
O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1[N+](=O)[O-])C1(/C=N/[O-])c3ccccc3C2c2ccccc21	ZINC000408729140	556169956	/nfs/dbraw/zinc/16/99/56/556169956.db2.gz	ATIJEHCJGPXXOT-ZOGUGDNZSA-N	-1	3	439.427	3.606	40	30		IHEBHM
O=C(CSc1nc(N=NC2CCCCC2)n[n-]1)NCc1cccc(C(F)(F)F)c1	ZINC000020437046	557016927	/nfs/dbraw/zinc/01/69/27/557016927.db2.gz	UQVDAMWBMYWWPL-UHFFFAOYSA-N	-1	3	426.468	3.964	40	30		IHEBHM
O=C(CSc1nnc(N=NC2CCCCC2)[n-]1)NCc1cccc(C(F)(F)F)c1	ZINC000020437046	557016929	/nfs/dbraw/zinc/01/69/29/557016929.db2.gz	UQVDAMWBMYWWPL-UHFFFAOYSA-N	-1	3	426.468	3.964	40	30		IHEBHM
O=C(CSc1n[n-]c(N=NC2CCCCC2)n1)NCc1cccc(C(F)(F)F)c1	ZINC000020437046	557016930	/nfs/dbraw/zinc/01/69/30/557016930.db2.gz	UQVDAMWBMYWWPL-UHFFFAOYSA-N	-1	3	426.468	3.964	40	30		IHEBHM
COc1ccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@@H](C)C3)cc1[N+](=O)[O-]	ZINC000017096972	569173067	/nfs/dbraw/zinc/17/30/67/569173067.db2.gz	CZHGTKPPVBCDGO-SNVBAGLBSA-N	-1	3	430.511	3.788	40	30		IHEBHM
C#CCOc1ccc(CN2CCC[C@H](c3cc(=O)[n-]c(-c4ccccn4)n3)C2)cc1OCC	ZINC000057760542	518326488	/nfs/dbraw/zinc/32/64/88/518326488.db2.gz	FMBQEBZNIJZUHG-FQEVSTJZSA-N	-1	3	444.535	3.622	40	30		IHEBHM
COc1ccc(NC(=O)[C@H]2CC(=O)[N-]/C(=N\N=C(\C)c3ccc(Cl)cc3)S2)cc1	ZINC000013423978	524610847	/nfs/dbraw/zinc/61/08/47/524610847.db2.gz	KVWLISQWCUPDEW-SAMUYDCASA-N	-1	3	430.917	3.689	40	30		IHEBHM
COc1ccc(C(C)=[NH+][N-]c2nnc(SCC(=O)Nc3cccc(F)c3C)[n-]2)cc1	ZINC000020295735	557006335	/nfs/dbraw/zinc/00/63/35/557006335.db2.gz	YDJZVLJCXFZZFK-ZMOGYAJESA-N	-1	3	428.493	3.828	40	30		IHEBHM
COc1ccc(C(C)=NNc2nnc(SCC(=O)Nc3cccc(F)c3C)[n-]2)cc1	ZINC000020295735	557006337	/nfs/dbraw/zinc/00/63/37/557006337.db2.gz	YDJZVLJCXFZZFK-ZMOGYAJESA-N	-1	3	428.493	3.828	40	30		IHEBHM
N#Cc1c([N-]C(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)sc2c1CCC2	ZINC000014269921	557429161	/nfs/dbraw/zinc/42/91/61/557429161.db2.gz	PTRULXXSCCPOHO-UHFFFAOYSA-N	-1	3	441.538	3.744	40	30		IHEBHM
COc1cc([O-])c(C(C)N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1Br	ZINC000026442331	568877581	/nfs/dbraw/zinc/87/75/81/568877581.db2.gz	RWPKDQPPNQQGKM-IUXPMGMMSA-N	-1	3	425.195	3.816	40	30		IHEBHM
C=CCn1ncc(CN2CCC(C[C@@H]3CC(c4ccc(C)cc4)=NO3)(C(=O)[O-])CC2)c1C	ZINC000072389739	519291708	/nfs/dbraw/zinc/29/17/08/519291708.db2.gz	JPJXFXOICSVGNL-QFIPXVFZSA-N	-1	3	436.556	3.936	40	30		IHEBHM
C=CCn1ncc(CN2CCC(C[C@H]3CC(c4ccc(F)cc4)=NO3)(C(=O)[O-])CC2)c1C	ZINC000072389705	519292063	/nfs/dbraw/zinc/29/20/63/519292063.db2.gz	COXGIGUGSGFWOL-OAQYLSRUSA-N	-1	3	440.519	3.767	40	30		IHEBHM
COc1ccccc1CN=Nc1nc([N-]c2ccc([N+](=O)[O-])cc2)nc(N2CCCCC2)n1	ZINC000014920601	556458693	/nfs/dbraw/zinc/45/86/93/556458693.db2.gz	JAMCJTNBFKNQSV-HZHRSRAPSA-N	-1	3	448.487	3.968	40	30		IHEBHM
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1[O-]	ZINC000409294934	557050780	/nfs/dbraw/zinc/05/07/80/557050780.db2.gz	PTJNHBLVWOGFHD-UHFFFAOYSA-N	-1	3	436.693	3.971	40	30		IHEBHM
COc1cc(/C=N\[O-])cc(I)c1OCc1ccc([N+](=O)[O-])cc1	ZINC000100250270	557256032	/nfs/dbraw/zinc/25/60/32/557256032.db2.gz	JPXWXDKHQGVTLP-IUXPMGMMSA-N	-1	3	428.182	3.595	40	30		IHEBHM
C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@H]2c1cc(Cl)c([O-])c(OC)c1	ZINC000261361611	569315480	/nfs/dbraw/zinc/31/54/80/569315480.db2.gz	AGAQSPLDMKLWIU-GOSISDBHSA-O	-1	3	429.909	3.755	40	30		IHEBHM
C#CCOc1ccc(CN2CCC[C@H](c3cc(=O)[n-]c(-c4cccnc4)n3)C2)cc1OCC	ZINC000057760529	518326563	/nfs/dbraw/zinc/32/65/63/518326563.db2.gz	ZPKPGNKHUHJHBA-NRFANRHFSA-N	-1	3	444.535	3.622	40	30		IHEBHM
C=C(C)c1ccc(NC(=O)C2CC(=O)Nc3nc(N4[C@@H](C)CCC[C@@H]4C)[n-]c(=O)c32)cc1	ZINC000038828405	518646622	/nfs/dbraw/zinc/64/66/22/518646622.db2.gz	AVEDABZWSJCOGQ-MPGHIAIKSA-N	-1	3	435.528	3.635	40	30		IHEBHM
C=C(C)c1ccc(NC(=O)C2CC(=O)Nc3nc(N4[C@H](C)CCC[C@@H]4C)[n-]c(=O)c32)cc1	ZINC000038828403	518647215	/nfs/dbraw/zinc/64/72/15/518647215.db2.gz	AVEDABZWSJCOGQ-DAYGRLMNSA-N	-1	3	435.528	3.635	40	30		IHEBHM
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Br)ccc1[O-]	ZINC000001461686	555700516	/nfs/dbraw/zinc/70/05/16/555700516.db2.gz	YFGWNRAKKQFRHO-QGZVFWFLSA-N	-1	3	426.266	3.896	40	30		IHEBHM
[O-]c1ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1I	ZINC000409031701	556927175	/nfs/dbraw/zinc/92/71/75/556927175.db2.gz	KIWLSAFRPMVLIU-PVOVUMCXSA-N	-1	3	430.061	3.711	40	30		IHEBHM
Cc1nc(Nc2ccc(C#N)nc2)cc(C2CCN(Cc3ccc(C(=O)[O-])cc3)CC2)n1	ZINC000585294946	568632171	/nfs/dbraw/zinc/63/21/71/568632171.db2.gz	LRTUWGFYNASSRW-UHFFFAOYSA-N	-1	3	428.496	3.873	40	30		IHEBHM
CCOc1cc(/C=N/[O-])cc(I)c1OCC(=O)Nc1ccccc1	ZINC000409047508	556931516	/nfs/dbraw/zinc/93/15/16/556931516.db2.gz	MUZPIEZWXUMQKT-VXLYETTFSA-N	-1	3	440.237	3.516	40	30		IHEBHM
CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccc([O-])cc2)C1=O	ZINC000409055434	556938793	/nfs/dbraw/zinc/93/87/93/556938793.db2.gz	YKMCLIOJDXJCGJ-WJDWOHSUSA-N	-1	3	429.881	3.907	40	30		IHEBHM
COc1cccc(C(C)=NNc2nnc(SCC(=O)Nc3ccc(OC)cc3C)[n-]2)c1	ZINC000020352526	557009432	/nfs/dbraw/zinc/00/94/32/557009432.db2.gz	AJHPQQZUYOUQQF-ZVHZXABRSA-N	-1	3	440.529	3.697	40	30		IHEBHM
COc1cccc(C(C)=[NH+][N-]c2nnc(SCC(=O)Nc3ccc(OC)cc3C)[n-]2)c1	ZINC000020352526	557009434	/nfs/dbraw/zinc/00/94/34/557009434.db2.gz	AJHPQQZUYOUQQF-ZVHZXABRSA-N	-1	3	440.529	3.697	40	30		IHEBHM
N#CCc1ccc(NC(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)cc1	ZINC000226084196	557805015	/nfs/dbraw/zinc/80/50/15/557805015.db2.gz	SZYXZWOLSVAYSV-UHFFFAOYSA-N	-1	3	439.468	3.710	40	30		IHEBHM
Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C#N)c3)cc2)cc1C	ZINC000222680452	568657274	/nfs/dbraw/zinc/65/72/74/568657274.db2.gz	WIWPPLUZWUPIIM-UHFFFAOYSA-N	-1	3	435.505	3.993	40	30		IHEBHM
O=C([O-])CC1S/C(=N/N=C/c2ccc(Br)cc2)N(c2ccccc2)C1=O	ZINC000100060193	568791211	/nfs/dbraw/zinc/79/12/11/568791211.db2.gz	TUYSAMYDJRRLGP-KTOQODLBSA-N	-1	3	432.299	3.762	40	30		IHEBHM
N#Cc1ccc(NC(=O)CSc2nc(-c3cc(Br)ccc3[O-])n[nH]2)cc1	ZINC000105942331	569250350	/nfs/dbraw/zinc/25/03/50/569250350.db2.gz	QNQOSLBXVMAWPU-UHFFFAOYSA-N	-1	3	430.287	3.542	40	30		IHEBHM
N#Cc1ccc(NC(=O)CSc2n[nH]c(-c3cc(Br)ccc3[O-])n2)cc1	ZINC000105942331	569250352	/nfs/dbraw/zinc/25/03/52/569250352.db2.gz	QNQOSLBXVMAWPU-UHFFFAOYSA-N	-1	3	430.287	3.542	40	30		IHEBHM
C=CCn1cc(CN2CCC(C[C@H]3CC(c4ccc(F)cc4)=NO3)(C(=O)[O-])CC2)c(C)n1	ZINC000072389703	519279108	/nfs/dbraw/zinc/27/91/08/519279108.db2.gz	IRLFGTPLJNXIJV-OAQYLSRUSA-N	-1	3	440.519	3.767	40	30		IHEBHM
CCN(CC)S(=O)(=O)c1ccc(N=NCc2c([O-])ccc3ccccc32)c([N+](=O)[O-])c1	ZINC000012602111	520798299	/nfs/dbraw/zinc/79/82/99/520798299.db2.gz	YABVKUHSPNASFG-HYARGMPZSA-N	-1	3	442.497	3.930	40	30		IHEBHM
COc1ccccc1N=Nc1c([O-])n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O	ZINC000001619385	555706291	/nfs/dbraw/zinc/70/62/91/555706291.db2.gz	QFHBRVCGPVXJFF-UHFFFAOYSA-N	-1	3	430.489	3.828	40	30		IHEBHM
CN(C)c1nc(N=NCc2cc(Br)ccc2[O-])nc(Nc2ccc(F)cc2)n1	ZINC000408720681	556147991	/nfs/dbraw/zinc/14/79/91/556147991.db2.gz	CAPGMBJRLLQKGN-UFFVCSGVSA-N	-1	3	446.284	3.734	40	30		IHEBHM
CCOc1cc(/C=N/NCc2ccccc2OC)cc(I)c1[O-]	ZINC000020761575	557126986	/nfs/dbraw/zinc/12/69/86/557126986.db2.gz	VTSOWUDIKBWSOI-VXLYETTFSA-N	-1	3	426.254	3.528	40	30		IHEBHM
COc1ccccc1[C@H]1Cc2c3c(=O)n(-c4ccccc4)nc-3[n-]cc2C(=O)C1=CN(C)C	ZINC000013639728	557384919	/nfs/dbraw/zinc/38/49/19/557384919.db2.gz	MQUZSODHNJFRHV-AFDUHFSSSA-N	-1	3	440.503	3.691	40	30		IHEBHM
C=CCc1cc(C(=O)N2CCC(c3nc(-c4ccccn4)cc(=O)[n-]3)CC2)ccc1OC	ZINC000019559151	568854498	/nfs/dbraw/zinc/85/44/98/568854498.db2.gz	ZUFWKRMVRQNCFH-UHFFFAOYSA-N	-1	3	430.508	3.589	40	30		IHEBHM
C=CCn1cc(CN2CCC[C@](C[C@H]3CC(c4ccc(F)cc4)=NO3)(C(=O)[O-])C2)c(C)n1	ZINC000245227806	569205082	/nfs/dbraw/zinc/20/50/82/569205082.db2.gz	VUYUDIDMLKQTLW-ZJSXRUAMSA-N	-1	3	440.519	3.767	40	30		IHEBHM
N#Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)cc1	ZINC000017917862	569282079	/nfs/dbraw/zinc/28/20/79/569282079.db2.gz	WJEDZALXCNGPBU-BHIFYINESA-N	-1	3	440.415	3.518	40	30		IHEBHM
C=CCn1ncc(CN2CCC(C[C@@H]3CC(c4ccc(F)cc4)=NO3)(C(=O)[O-])CC2)c1C	ZINC000072389704	519292369	/nfs/dbraw/zinc/29/23/69/519292369.db2.gz	COXGIGUGSGFWOL-NRFANRHFSA-N	-1	3	440.519	3.767	40	30		IHEBHM
C=CCn1c(SCC(=O)N2CCCCC2)nnc1-c1cc(Br)ccc1[O-]	ZINC000408600145	555958714	/nfs/dbraw/zinc/95/87/14/555958714.db2.gz	VTFPOLHJQDIURX-UHFFFAOYSA-N	-1	3	437.363	3.704	40	30		IHEBHM
CCn1c2ccccc2nc1NN=Cc1cc(I)c([O-])c(OC)c1	ZINC000408692806	556092254	/nfs/dbraw/zinc/09/22/54/556092254.db2.gz	VWPXYQZXWXBZFP-VXLYETTFSA-N	-1	3	436.253	3.821	40	30		IHEBHM
CCOc1cc(/C=N\[O-])cc(I)c1OCc1ccc([N+](=O)[O-])cc1	ZINC000016688532	556626704	/nfs/dbraw/zinc/62/67/04/556626704.db2.gz	GQSPQWUYJYVULG-NVMNQCDNSA-N	-1	3	442.209	3.985	40	30		IHEBHM
COc1ccccc1NC(=O)[C@@H]1CC(=O)[N-]/C(=N/N=C(/C)c2ccc(Cl)cc2)S1	ZINC000001299764	556770464	/nfs/dbraw/zinc/77/04/64/556770464.db2.gz	HEMSFUWBFLKVIR-VJUVOTIISA-N	-1	3	430.917	3.689	40	30		IHEBHM
CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccccc2[O-])C1=O	ZINC000409053169	556931336	/nfs/dbraw/zinc/93/13/36/556931336.db2.gz	YHXPVMVXPDIRKI-WJDWOHSUSA-N	-1	3	429.881	3.907	40	30		IHEBHM
N#Cc1cccc(NC(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)c1	ZINC000222714339	568658460	/nfs/dbraw/zinc/65/84/60/568658460.db2.gz	WLXPDPMVHJGALL-UHFFFAOYSA-N	-1	3	425.441	3.516	40	30		IHEBHM
CC(=O)c1sc(NC(=O)CSc2n[n-]c(COc3ccccc3)n2)c(C#N)c1C	ZINC000409385888	569287615	/nfs/dbraw/zinc/28/76/15/569287615.db2.gz	OCONOTVTDNAZKA-UHFFFAOYSA-N	-1	3	427.511	3.559	40	30		IHEBHM
Cc1sc([N-]C(=S)NC(=O)c2ccc(I)cc2)c(C#N)c1C	ZINC000008831548	569290915	/nfs/dbraw/zinc/29/09/15/569290915.db2.gz	SQANGRCFOJTFBE-UHFFFAOYSA-N	-1	3	441.319	3.968	40	30		IHEBHM
CC/N=C1\S/C(=C\c2cc(I)c([O-])c(OCC)c2)C(=O)N1CC	ZINC000059104630	520207789	/nfs/dbraw/zinc/20/77/89/520207789.db2.gz	KFFOFRMDGMBLSN-FMPUCSDASA-N	-1	3	446.310	3.708	40	30		IHEBHM
C=CCN1C(=O)S/C(=C/c2cc(I)c([O-])c(OCC)c2)C1=O	ZINC000033448187	557807831	/nfs/dbraw/zinc/80/78/31/557807831.db2.gz	MGIZEGGBMOLRPH-XYOKQWHBSA-N	-1	3	431.251	3.618	40	30		IHEBHM
Cc1cc(S(=O)(=O)[N-]c2ccc(F)cc2)ccc1OCC(=O)Nc1cccc(C#N)c1	ZINC000222804100	568661197	/nfs/dbraw/zinc/66/11/97/568661197.db2.gz	QBSWUYJHARTPAH-UHFFFAOYSA-N	-1	3	439.468	3.824	40	30		IHEBHM
O=C1[N-]/C(=N\N=C\c2cccc([N+](=O)[O-])c2)S[C@H]1Cc1ccc(Br)cc1	ZINC000009059451	555508406	/nfs/dbraw/zinc/50/84/06/555508406.db2.gz	YXYBBKUWTBLQPW-RPJLVFAOSA-N	-1	3	433.287	3.522	40	30		IHEBHM
COc1ccc(NC(=O)CSc2nnc(NN=Cc3ccc(Cl)cc3)[n-]2)cc1OC	ZINC000020259129	557004170	/nfs/dbraw/zinc/00/41/70/557004170.db2.gz	LEZKBKUNFQXLDV-UFFVCSGVSA-N	-1	3	446.920	3.652	40	30		IHEBHM
COc1ccc(NC(=O)CSc2nnc([N-][NH+]=Cc3ccc(Cl)cc3)[n-]2)cc1OC	ZINC000020259129	557004172	/nfs/dbraw/zinc/00/41/72/557004172.db2.gz	LEZKBKUNFQXLDV-UFFVCSGVSA-N	-1	3	446.920	3.652	40	30		IHEBHM
O=C(CSc1nnc([N-][NH+]=Cc2ccc(O)cc2)[n-]1)Nc1cccc(C(F)(F)F)c1	ZINC000020438155	557016971	/nfs/dbraw/zinc/01/69/71/557016971.db2.gz	AHYTYCATEAIMHX-LSFURLLWSA-N	-1	3	436.419	3.706	40	30		IHEBHM
O=C(CSc1nnc(NN=Cc2ccc(O)cc2)[n-]1)Nc1cccc(C(F)(F)F)c1	ZINC000020438155	557016973	/nfs/dbraw/zinc/01/69/73/557016973.db2.gz	AHYTYCATEAIMHX-LSFURLLWSA-N	-1	3	436.419	3.706	40	30		IHEBHM
N#Cc1c2c(sc1NC(=O)CSc1n[n-]c(COc3ccccc3)n1)CCCC2	ZINC000014133606	557308800	/nfs/dbraw/zinc/30/88/00/557308800.db2.gz	WYQLGBPXALUCIP-UHFFFAOYSA-N	-1	3	425.539	3.926	40	30		IHEBHM
Cc1ccc(C)c([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C#N)c3)cc2)c1	ZINC000222687536	568657247	/nfs/dbraw/zinc/65/72/47/568657247.db2.gz	QBGZTNZYJVFWFD-UHFFFAOYSA-N	-1	3	435.505	3.993	40	30		IHEBHM
C=CCc1cc(CN2CCC[C@H](c3cc(=O)[n-]c(-c4ccncc4)n3)C2)cc(OC)c1O	ZINC000072392996	568783426	/nfs/dbraw/zinc/78/34/26/568783426.db2.gz	ZCECXXBEQBZPOR-FQEVSTJZSA-N	-1	3	432.524	3.654	40	30		IHEBHM
C=C(C)c1ccc(NC(=O)C2CC(=O)Nc3nc(N4[C@H](C)CCC[C@H]4C)[n-]c(=O)c32)cc1	ZINC000059816827	569249712	/nfs/dbraw/zinc/24/97/12/569249712.db2.gz	AVEDABZWSJCOGQ-IIDMSEBBSA-N	-1	3	435.528	3.635	40	30		IHEBHM
C=C(C)c1ccc(NC(=O)C2CC(=O)Nc3nc(N4[C@@H](C)CCC[C@@H]4C)[n-]c(=O)c32)cc1	ZINC000059816820	518646732	/nfs/dbraw/zinc/64/67/32/518646732.db2.gz	AVEDABZWSJCOGQ-RLFYNMQTSA-N	-1	3	435.528	3.635	40	30		IHEBHM
Cc1ccccc1[N-]S(=O)(=O)c1ccc(OCC(=O)Nc2ccc(CC#N)cc2)cc1	ZINC000222684647	557373863	/nfs/dbraw/zinc/37/38/63/557373863.db2.gz	CAMPFYBLHKQKJE-UHFFFAOYSA-N	-1	3	435.505	3.879	40	30		IHEBHM
COc1c(F)c(F)c(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CCC3)c(F)c1F	ZINC000017096410	569172826	/nfs/dbraw/zinc/17/28/26/569172826.db2.gz	YGRWIQXCKOINPW-UHFFFAOYSA-N	-1	3	429.420	3.800	40	30		IHEBHM
CCCOc1ccc(NC(=O)[C@@H]2CC(=O)[N-]/C(=N/N=C(/C)c3ccc(F)cc3)S2)cc1	ZINC000009059191	555508103	/nfs/dbraw/zinc/50/81/03/555508103.db2.gz	NBYPWKPGDMHWHU-ZNXJRTHMSA-N	-1	3	442.516	3.955	40	30		IHEBHM
O=C1[N-]/C(=N\N=C\c2cccc([N+](=O)[O-])c2)S[C@@H]1Cc1ccc(Br)cc1	ZINC000009059452	555508500	/nfs/dbraw/zinc/50/85/00/555508500.db2.gz	YXYBBKUWTBLQPW-GDXCHIGESA-N	-1	3	433.287	3.522	40	30		IHEBHM
CC(=O)Nc1cccc(NC(=O)CSc2nnc(NN=Cc3ccc(Cl)cc3)[n-]2)c1	ZINC000020310199	557007442	/nfs/dbraw/zinc/00/74/42/557007442.db2.gz	OUOYWKJATFIOSS-UFFVCSGVSA-N	-1	3	443.920	3.593	40	30		IHEBHM
CC(=O)Nc1cccc(NC(=O)CSc2nnc([N-][NH+]=Cc3ccc(Cl)cc3)[n-]2)c1	ZINC000020310199	557007446	/nfs/dbraw/zinc/00/74/46/557007446.db2.gz	OUOYWKJATFIOSS-UFFVCSGVSA-N	-1	3	443.920	3.593	40	30		IHEBHM
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1[O-]	ZINC000409280956	557046841	/nfs/dbraw/zinc/04/68/41/557046841.db2.gz	CGWMQRWOMYYYPT-UHFFFAOYSA-N	-1	3	437.091	3.818	40	30		IHEBHM
C=CCn1c(SCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)nnc1-c1ccccc1[O-]	ZINC000409412519	557108784	/nfs/dbraw/zinc/10/87/84/557108784.db2.gz	RTGIAEWVDAFPJB-UHFFFAOYSA-N	-1	3	429.433	3.615	40	30		IHEBHM
COc1cc(Br)c(Br)c(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c1[O-]	ZINC000003148634	562932579	/nfs/dbraw/zinc/93/25/79/562932579.db2.gz	IFGPRLKBEQJZAK-NGYBGAFCSA-N	-1	3	441.079	3.846	40	30		IHEBHM
C=CCc1cc(CN2CCC[C@@H](c3cc(=O)[n-]c(-c4cccnc4)n3)C2)cc(OC)c1O	ZINC000072393157	568783446	/nfs/dbraw/zinc/78/34/46/568783446.db2.gz	NLYSCFYZHOQTDK-HXUWFJFHSA-N	-1	3	432.524	3.654	40	30		IHEBHM
N#Cc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)cc1	ZINC000102758753	568888901	/nfs/dbraw/zinc/88/89/01/568888901.db2.gz	WJEDZALXCNGPBU-FDFHNCONSA-N	-1	3	440.415	3.518	40	30		IHEBHM
C=C([C@H](C)N[C@@H](CCc1ccccc1)C(=O)OCC)N1Cc2ccccc2C[C@H]1C(=O)[O-]	ZINC000584577499	568897401	/nfs/dbraw/zinc/89/74/01/568897401.db2.gz	JOEDXJHZLPVKRX-NWVWQQAFSA-N	-1	3	436.552	3.554	40	30		IHEBHM
COc1cccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(C#N)cc2)c1	ZINC000002452803	569304896	/nfs/dbraw/zinc/30/48/96/569304896.db2.gz	HKOMONGSAWTIIM-ZLNRFVROSA-N	-1	3	425.444	3.618	40	30		IHEBHM
C=CCn1cc(CN2CCC(C[C@@H]3CC(c4ccc(F)cc4)=NO3)(C(=O)[O-])CC2)c(C)n1	ZINC000072389702	519276917	/nfs/dbraw/zinc/27/69/17/519276917.db2.gz	IRLFGTPLJNXIJV-NRFANRHFSA-N	-1	3	440.519	3.767	40	30		IHEBHM
O=C1CC(=NNc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2[N+](=O)[O-])c2ccccc21	ZINC000102934641	568890753	/nfs/dbraw/zinc/89/07/53/568890753.db2.gz	IXKUDIXIJDHPAT-NMWGTECJSA-N	-1	3	436.449	3.798	40	30		IHEBHM
COc1ccc(NC(=O)[C@@H]2CC(=O)[N-]/C(=N\N=C(\C)c3ccc(Cl)cc3)S2)cc1	ZINC000009059194	555508131	/nfs/dbraw/zinc/50/81/31/555508131.db2.gz	KVWLISQWCUPDEW-VJUVOTIISA-N	-1	3	430.917	3.689	40	30		IHEBHM
N#CCCN(CCC#N)Cc1c([O-])c(O)c(CN(CCC#N)CCC#N)c2ccccc21	ZINC000031342800	556522251	/nfs/dbraw/zinc/52/22/51/556522251.db2.gz	UUWDNSITWXTZIY-UHFFFAOYSA-N	-1	3	430.512	3.510	40	30		IHEBHM
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(Cl)ccc2[O-])C1=O	ZINC000409052572	556930820	/nfs/dbraw/zinc/93/08/20/556930820.db2.gz	KLUVQCMTGCYXJS-WJDWOHSUSA-N	-1	3	429.881	3.907	40	30		IHEBHM
CCN(CC)c1ccc(C=NN2C(=O)N[C@](C)(c3ccc(OC(F)F)cc3)C2=O)c([O-])c1	ZINC000009631443	569297435	/nfs/dbraw/zinc/29/74/35/569297435.db2.gz	GEQFHAZYVMBHRU-WUKOTQDVSA-N	-1	3	446.454	3.641	40	30		IHEBHM
C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@@H]2c1cc(Cl)c([O-])c(OC)c1	ZINC000261361615	569315409	/nfs/dbraw/zinc/31/54/09/569315409.db2.gz	AGAQSPLDMKLWIU-SFHVURJKSA-O	-1	3	429.909	3.755	40	30		IHEBHM
C#CCOc1ccc(CN2CCC[C@@H](c3cc(=O)[n-]c(-c4ccncc4)n3)C2)cc1OCC	ZINC000057760525	518323436	/nfs/dbraw/zinc/32/34/36/518323436.db2.gz	SFHMEWJVAMIJOD-OAQYLSRUSA-N	-1	3	444.535	3.622	40	30		IHEBHM
C=CCOc1ccc([C@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2ccc(C)cc2)cc1	ZINC000035993557	519049677	/nfs/dbraw/zinc/04/96/77/519049677.db2.gz	UXDSFGVYXADNHH-DBXWQHBBSA-N	-1	3	434.414	3.664	40	30		IHEBHM
C=CCn1cc(CN2CCC(C[C@H]3CC(c4ccccc4F)=NO3)(C(=O)[O-])CC2)c(C)n1	ZINC000072389712	519277618	/nfs/dbraw/zinc/27/76/18/519277618.db2.gz	YCLYHNWTAQJXFU-LJQANCHMSA-N	-1	3	440.519	3.767	40	30		IHEBHM
C=CCn1ncc(CN2CCC(C[C@H]3CC(c4cccc(F)c4)=NO3)(C(=O)[O-])CC2)c1C	ZINC000072389720	519291900	/nfs/dbraw/zinc/29/19/00/519291900.db2.gz	XGRALLKTVBPGCQ-OAQYLSRUSA-N	-1	3	440.519	3.767	40	30		IHEBHM
CCCSc1nnc(NC(=O)CSc2nc(N=NC3CCCCC3)n[n-]2)s1	ZINC000020595768	520572781	/nfs/dbraw/zinc/57/27/81/520572781.db2.gz	CHGPDRNUXRRRCW-UHFFFAOYSA-N	-1	3	426.597	3.621	40	30		IHEBHM
CCCSc1nnc(NC(=O)CSc2nnc(N=NC3CCCCC3)[n-]2)s1	ZINC000020595768	520572782	/nfs/dbraw/zinc/57/27/82/520572782.db2.gz	CHGPDRNUXRRRCW-UHFFFAOYSA-N	-1	3	426.597	3.621	40	30		IHEBHM
CCCSc1nnc(NC(=O)CSc2n[n-]c(N=NC3CCCCC3)n2)s1	ZINC000020595768	520572787	/nfs/dbraw/zinc/57/27/87/520572787.db2.gz	CHGPDRNUXRRRCW-UHFFFAOYSA-N	-1	3	426.597	3.621	40	30		IHEBHM
CCOC(=O)[C@@H](Cc1ccc(/N=C/c2ccc([O-])cc2)cc1)N1C(=O)c2ccccc2C1=O	ZINC000000825142	556699748	/nfs/dbraw/zinc/69/97/48/556699748.db2.gz	MSWJHNFFURYQHS-PVPASAESSA-N	-1	3	442.471	3.913	40	30		IHEBHM
CCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(I)c1[O-]	ZINC000409093094	556949481	/nfs/dbraw/zinc/94/94/81/556949481.db2.gz	XITGZQYMAFVCPZ-JYRVWZFOSA-N	-1	3	435.217	3.740	40	30		IHEBHM
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c([O-])c(OC)c1	ZINC000409282431	557047806	/nfs/dbraw/zinc/04/78/06/557047806.db2.gz	GUTGFRPJCSMGGI-UHFFFAOYSA-N	-1	3	436.693	3.971	40	30		IHEBHM
Cc1sc([N-]C(=S)NC(=O)c2cccc(I)c2)c(C#N)c1C	ZINC000014271458	557332170	/nfs/dbraw/zinc/33/21/70/557332170.db2.gz	GOCNWKUGGGHFRD-UHFFFAOYSA-N	-1	3	441.319	3.968	40	30		IHEBHM
C=CCn1ncc(CN2CCC(C[C@H]3CC(c4ccccc4C)=NO3)(C(=O)[O-])CC2)c1C	ZINC000072389732	519292555	/nfs/dbraw/zinc/29/25/55/519292555.db2.gz	MGCMHHBPYKJLNG-OAQYLSRUSA-N	-1	3	436.556	3.936	40	30		IHEBHM
CCN(CC)c1ccc(C=NN=c2nc3[nH]onc-3nc2Nc2ccc(F)cc2)c([O-])c1	ZINC000102878250	557133756	/nfs/dbraw/zinc/13/37/56/557133756.db2.gz	YEQJIOJCOGIMBF-FMCGGJTJSA-N	-1	3	436.451	3.893	40	30		IHEBHM
COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C#N)cc4)C([O-])=C3ON2c2ccccc2)cc1	ZINC000015276406	568754256	/nfs/dbraw/zinc/75/42/56/568754256.db2.gz	RPZFCVKTPLFZJU-VJBWXMMDSA-N	-1	3	425.444	3.618	40	30		IHEBHM
CC(C)CCOc1ccc(/C=N/[N-]S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1	ZINC000012573359	519673361	/nfs/dbraw/zinc/67/33/61/519673361.db2.gz	UOFBZRXBPDXEBE-UDWIEESQSA-N	-1	3	425.894	3.986	40	30		IHEBHM
COc1cccc(C=NNc2[n-]c(=O)nnc2C)c1OCc1ccc(Cl)cc1Cl	ZINC000006143385	556077818	/nfs/dbraw/zinc/07/78/18/556077818.db2.gz	UAZXNAOMRIXIOY-LSFURLLWSA-N	-1	3	434.283	3.814	40	30		IHEBHM
CCN(CC)c1ccc(C=NN2C(=O)N[C@@](C)(c3ccc(OC(F)F)cc3)C2=O)c([O-])c1	ZINC000002633135	557521578	/nfs/dbraw/zinc/52/15/78/557521578.db2.gz	GEQFHAZYVMBHRU-WGBQGACBSA-N	-1	3	446.454	3.641	40	30		IHEBHM
C=CCn1ncc(CN2CCC(C[C@H]3CC(c4ccc(C)cc4)=NO3)(C(=O)[O-])CC2)c1C	ZINC000072389740	519291751	/nfs/dbraw/zinc/29/17/51/519291751.db2.gz	JPJXFXOICSVGNL-JOCHJYFZSA-N	-1	3	436.556	3.936	40	30		IHEBHM
CCCOc1ccc(NC(=O)[C@H]2CC(=O)[N-]/C(=N/N=C(/C)c3ccc(F)cc3)S2)cc1	ZINC000009059192	555508100	/nfs/dbraw/zinc/50/81/00/555508100.db2.gz	NBYPWKPGDMHWHU-XZXCIOHHSA-N	-1	3	442.516	3.955	40	30		IHEBHM
COc1cc(C=NNc2cnn(-c3ccccc3)c(=O)c2Cl)cc(Br)c1[O-]	ZINC000003961757	555951724	/nfs/dbraw/zinc/95/17/24/555951724.db2.gz	QBRJXDHGSFAOSB-ZVBGSRNCSA-N	-1	3	449.692	3.809	40	30		IHEBHM
C=CCOc1ccc([N-]S(=O)(=O)c2ccc(OC)c(I)c2)cc1	ZINC000408623586	555992728	/nfs/dbraw/zinc/99/27/28/555992728.db2.gz	SAMYTHZLLGZXEC-UHFFFAOYSA-N	-1	3	445.278	3.665	40	30		IHEBHM
Cc1cc(I)cc(/C=N/CCNc2ccc([N+](=O)[O-])cc2)c1[O-]	ZINC000016269518	556596277	/nfs/dbraw/zinc/59/62/77/556596277.db2.gz	PARHSJJOMZSAJR-VCHYOVAHSA-N	-1	3	425.226	3.744	40	30		IHEBHM
COc1cc2c(cc1CN1CCC[C@H]1c1cccc([N-]c3ncc(C#N)s3)n1)OCO2	ZINC000585294711	569584451	/nfs/dbraw/zinc/58/44/51/569584451.db2.gz	UIZZOTJRGBYJQS-KRWDZBQOSA-N	-1	3	435.509	4.228	40	30		IHEBHM
O=C(CSc1nnc([N-][NH+]=Cc2ccc(Cl)cc2)[n-]1)Nc1ccccc1[N+](=O)[O-]	ZINC000020508069	527049058	/nfs/dbraw/zinc/04/90/58/527049058.db2.gz	CSQPUNHUIUMBDZ-DJKKODMXSA-N	-1	3	431.865	3.543	40	30		IHEBHM
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Br)ccc1[O-]	ZINC000001461687	555700557	/nfs/dbraw/zinc/70/05/57/555700557.db2.gz	YFGWNRAKKQFRHO-KRWDZBQOSA-N	-1	3	426.266	3.896	40	30		IHEBHM
CCOC(=O)[C@@H](Cc1ccc(/N=C/c2cccc([O-])c2)cc1)N1C(=O)c2ccccc2C1=O	ZINC000000825150	556699793	/nfs/dbraw/zinc/69/97/93/556699793.db2.gz	UVROBAZMKJIYGF-PVPASAESSA-N	-1	3	442.471	3.913	40	30		IHEBHM
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1[O-]	ZINC000409284956	557049150	/nfs/dbraw/zinc/04/91/50/557049150.db2.gz	MKXKRCITNMEBRH-UHFFFAOYSA-N	-1	3	429.318	3.936	40	30		IHEBHM
C=CCn1cc(CN2CCC[C@@](C[C@@H]3CC(c4ccc(F)cc4)=NO3)(C(=O)[O-])C2)c(C)n1	ZINC000013997725	557402593	/nfs/dbraw/zinc/40/25/93/557402593.db2.gz	VUYUDIDMLKQTLW-URXFXBBRSA-N	-1	3	440.519	3.767	40	30		IHEBHM
Cc1sc([N-]C(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c(C#N)c1C	ZINC000017096552	569172406	/nfs/dbraw/zinc/17/24/06/569172406.db2.gz	TVTIJRVFAHWMCA-UHFFFAOYSA-N	-1	3	429.527	3.872	40	30		IHEBHM
COc1ccccc1NC(=O)[C@H]1CC(=O)[N-]/C(=N\N=C(\C)c2ccc(Cl)cc2)S1	ZINC000013423988	524624420	/nfs/dbraw/zinc/62/44/20/524624420.db2.gz	HEMSFUWBFLKVIR-SAMUYDCASA-N	-1	3	430.917	3.689	40	30		IHEBHM
C=CCOc1ccc(NC(=O)C2([N-]S(=O)(=O)Cc3ccc(Cl)cc3F)CC2)cc1	ZINC000225928480	556683401	/nfs/dbraw/zinc/68/34/01/556683401.db2.gz	FQKRLHLXJZHQNT-UHFFFAOYSA-N	-1	3	438.908	3.635	40	30		IHEBHM
C=CCn1cc(CN2CCC[C@](C[C@@H]3CC(c4ccc(F)cc4)=NO3)(C(=O)[O-])C2)c(C)n1	ZINC000013997728	557402547	/nfs/dbraw/zinc/40/25/47/557402547.db2.gz	VUYUDIDMLKQTLW-XUZZJYLKSA-N	-1	3	440.519	3.767	40	30		IHEBHM
Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC#N)cc3)cc2)cc1	ZINC000226083539	557805004	/nfs/dbraw/zinc/80/50/04/557805004.db2.gz	RATHUAJHVLEOPX-UHFFFAOYSA-N	-1	3	435.505	3.879	40	30		IHEBHM
C=CCn1cc(CN2CCC(C[C@H]3CC(c4ccc(C)cc4)=NO3)(C(=O)[O-])CC2)c(C)n1	ZINC000019208832	568853507	/nfs/dbraw/zinc/85/35/07/568853507.db2.gz	BMDMHTXGYINKJO-JOCHJYFZSA-N	-1	3	436.556	3.936	40	30		IHEBHM
COc1ccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@H](C)C3)cc1[N+](=O)[O-]	ZINC000017096971	569172755	/nfs/dbraw/zinc/17/27/55/569172755.db2.gz	CZHGTKPPVBCDGO-JTQLQIEISA-N	-1	3	430.511	3.788	40	30		IHEBHM
Cn1c(SCC(=O)Nc2ccc(C#N)cc2)nnc1-c1cc(Br)ccc1[O-]	ZINC000408541568	569286353	/nfs/dbraw/zinc/28/63/53/569286353.db2.gz	DFRDZCNQQNKOHV-UHFFFAOYSA-N	-1	3	444.314	3.553	40	30		IHEBHM
Cc1sc([N-]C(=S)NC(=O)c2ccccc2I)c(C#N)c1C	ZINC000008831549	569290949	/nfs/dbraw/zinc/29/09/49/569290949.db2.gz	DTZHVTJWDUHKTA-UHFFFAOYSA-N	-1	3	441.319	3.968	40	30		IHEBHM
C#CCOc1ccc(CN2CCC(c3cc(=O)[n-]c(-c4ccccn4)n3)CC2)cc1OCC	ZINC000057760518	518322911	/nfs/dbraw/zinc/32/29/11/518322911.db2.gz	KZPWPJOQKLGJGW-UHFFFAOYSA-N	-1	3	444.535	3.622	40	30		IHEBHM
C=CCOc1ccc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2ccc(C)cc2)cc1	ZINC000012291672	519049549	/nfs/dbraw/zinc/04/95/49/519049549.db2.gz	UXDSFGVYXADNHH-UEXGIBASSA-N	-1	3	434.414	3.664	40	30		IHEBHM
Cc1ccc2nc(NCCC[N-]S(=O)(=O)c3ccc(Cl)c(F)c3)c(C#N)cc2c1	ZINC000035313095	526254238	/nfs/dbraw/zinc/25/42/38/526254238.db2.gz	GVBMEGHRNLMFKW-UHFFFAOYSA-N	-1	3	432.908	3.988	40	30		IHEBHM
COc1cccc(NC(=O)[C@H]2CC(=O)[N-]/C(=N/N=C(/C)c3ccc(Cl)cc3)S2)c1	ZINC000009059197	555508495	/nfs/dbraw/zinc/50/84/95/555508495.db2.gz	XSSKXJDHFLHRAH-SAMUYDCASA-N	-1	3	430.917	3.689	40	30		IHEBHM
CCOc1ccc(C(=O)NC(=S)[N-]c2sc(C(=O)OC)c(C)c2C#N)cc1Cl	ZINC000032115742	569460228	/nfs/dbraw/zinc/46/02/28/569460228.db2.gz	UIZRLQYNZYPENG-UHFFFAOYSA-N	-1	3	437.930	3.894	40	30		IHEBHM
COc1cccc(NC(=O)[C@@H]2CC(=O)[N-]/C(=N/N=C(/C)c3ccc(Cl)cc3)S2)c1	ZINC000009059198	555508508	/nfs/dbraw/zinc/50/85/08/555508508.db2.gz	XSSKXJDHFLHRAH-VJUVOTIISA-N	-1	3	430.917	3.689	40	30		IHEBHM
COc1cccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(C#N)cc2)c1	ZINC000101188173	556749239	/nfs/dbraw/zinc/74/92/39/556749239.db2.gz	HKOMONGSAWTIIM-ZRBLBEILSA-N	-1	3	425.444	3.618	40	30		IHEBHM
CC(=[NH+][N-]c1nnc(SCC(=O)NCCc2ccccc2Cl)[n-]1)c1ccccc1	ZINC000020159859	556993461	/nfs/dbraw/zinc/99/34/61/556993461.db2.gz	XPPVSIIRRXPMKR-ZVHZXABRSA-N	-1	3	428.949	3.745	40	30		IHEBHM
CC(=NNc1nnc(SCC(=O)NCCc2ccccc2Cl)[n-]1)c1ccccc1	ZINC000020159859	556993464	/nfs/dbraw/zinc/99/34/64/556993464.db2.gz	XPPVSIIRRXPMKR-ZVHZXABRSA-N	-1	3	428.949	3.745	40	30		IHEBHM
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1[O-]	ZINC000409309275	557056912	/nfs/dbraw/zinc/05/69/12/557056912.db2.gz	DSZGLHWBBGKZID-UHFFFAOYSA-N	-1	3	429.318	3.765	40	30		IHEBHM
C=CCn1cc(CN2CCC(C[C@H]3CC(c4cccc(F)c4)=NO3)(C(=O)[O-])CC2)c(C)n1	ZINC000072389718	519278703	/nfs/dbraw/zinc/27/87/03/519278703.db2.gz	LRQZXUGKTIKEHL-OAQYLSRUSA-N	-1	3	440.519	3.767	40	30		IHEBHM
COc1cc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc(Cl)c1[O-]	ZINC000097070928	557838810	/nfs/dbraw/zinc/83/88/10/557838810.db2.gz	XEAHUSFUKXXBIR-UCQKPKSFSA-N	-1	3	445.955	3.666	40	30		IHEBHM