smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1[n-]n(-c2cccc(C)c2)c(=O)c1C=Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1	ZINC000408527324	555717590	/nfs/dbraw/zinc/71/75/90/555717590.db2.gz	DIDVQBUERLPMBB-KQWNVCNZSA-N	-1	1	446.532	4.514	40	10		IJCBMM
CC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)/C1=C/c1ccc([O-])c(Br)c1	ZINC000409039092	556927902	/nfs/dbraw/zinc/92/79/02/556927902.db2.gz	WGAIUFWYUBGJOP-XBXARRHUSA-N	-1	1	447.157	4.656	40	10		IJCBMM
Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)cc(Br)c3O)C2=O)c1	ZINC000083308384	556663139	/nfs/dbraw/zinc/66/31/39/556663139.db2.gz	HJEGDPLYPFWVOM-VGOFMYFVSA-N	-1	1	449.688	4.932	40	10		IJCBMM
Cc1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1C=C1C(=O)[N-]C(=O)N(c2cccc(C)c2C)C1=O	ZINC000016350014	556602017	/nfs/dbraw/zinc/60/20/17/556602017.db2.gz	UMTJUUKYKQYOCF-UDWIEESQSA-N	-1	1	444.491	4.627	40	10		IJCBMM
O=C1[N-]C(=S)S/C1=C\c1ccc(-c2cc(Cl)c(Br)c([N+](=O)[O-])c2)o1	ZINC000408841040	556867437	/nfs/dbraw/zinc/86/74/37/556867437.db2.gz	HGOZCHLDAQYQLG-WZUFQYTHSA-N	-1	1	445.703	4.760	40	10		IJCBMM
O=C1[N-]N(c2ccccc2)C(=O)/C1=C\c1cn(Cc2ccc(Cl)cc2)c2ccccc12	ZINC000033783610	569259865	/nfs/dbraw/zinc/25/98/65/569259865.db2.gz	AKHBMIXIDZERPM-HMAPJEAMSA-N	-1	1	427.891	4.804	40	10		IJCBMM
O=S(=O)([N-]c1cc(SC2=NCCS2)c(O)c2ccccc12)c1ccc(F)cc1	ZINC000008870464	569480630	/nfs/dbraw/zinc/48/06/30/569480630.db2.gz	ZWNPCQWAWYYFQZ-UHFFFAOYSA-N	-1	1	434.539	4.680	40	10		IJCBMM
CCOC(=O)c1c(Cl)c(C=C2SC(=S)[N-]C2=O)oc1Nc1ccc(Cl)cc1	ZINC000408816719	556863876	/nfs/dbraw/zinc/86/38/76/556863876.db2.gz	UMOVGJXYFFCUEO-YRNVUSSQSA-N	-1	1	443.333	4.996	40	10		IJCBMM
Cc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c(C)n1-c1ccc(Cl)cc1Cl	ZINC000033772432	569259715	/nfs/dbraw/zinc/25/97/15/569259715.db2.gz	KIMABTMGGUIDQV-WQRHYEAKSA-N	-1	1	426.303	4.862	40	10		IJCBMM
C[C@H](NC(=O)c1cccc(S(=O)(=O)[N-]c2ccccc2)c1)c1ccc(N2CCCC2)cc1	ZINC000223928484	557530020	/nfs/dbraw/zinc/53/00/20/557530020.db2.gz	IFSHBMWWKOCLGP-IBGZPJMESA-N	-1	1	449.576	4.579	40	10		IJCBMM
C[C@@H](NC(=O)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1)c1ccc(N2CCCC2)cc1	ZINC000223970455	557536641	/nfs/dbraw/zinc/53/66/41/557536641.db2.gz	YCKFMSLDSMQAML-LJQANCHMSA-N	-1	1	449.576	4.579	40	10		IJCBMM
COc1cc(C=C2SC(=S)[N-]C2=O)cc(Cl)c1OC[C@H](C)COc1ccccc1	ZINC000012383568	521977644	/nfs/dbraw/zinc/97/76/44/521977644.db2.gz	SKPPWZMHSUYYSZ-CCOVPTLTSA-N	-1	1	449.981	4.931	40	10		IJCBMM
CCN1C(=O)C(=Cc2cn(CCCOc3ccc(C)cc3)c3ccccc23)C(=O)[N-]C1=S	ZINC000059087104	557813779	/nfs/dbraw/zinc/81/37/79/557813779.db2.gz	LCIUAAOEBRVRJW-RCCKNPSSSA-N	-1	1	447.560	4.906	40	10		IJCBMM
CCN1C(=O)C(=Cc2cn(Cc3c(F)cccc3Cl)c3ccccc23)C(=O)[N-]C1=S	ZINC000059182256	557817753	/nfs/dbraw/zinc/81/77/53/557817753.db2.gz	IBZQJWVXJDTTOY-XNTDXEJSSA-N	-1	1	441.915	4.969	40	10		IJCBMM
Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1	ZINC000016607719	556617034	/nfs/dbraw/zinc/61/70/34/556617034.db2.gz	TWBVNCGGUAANMN-VWLOTQADSA-N	-1	1	426.564	4.989	40	10		IJCBMM
O=C1[N-]C(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1cc(Cl)cc(Cl)c1O	ZINC000409046662	556930296	/nfs/dbraw/zinc/93/02/96/556930296.db2.gz	LDAOLCBHFDFNLK-ONNFQVAWSA-N	-1	1	446.073	4.672	40	10		IJCBMM
COC(=O)Cc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C(C)=Nc1ccc(Cl)cc1	ZINC000100161138	557245516	/nfs/dbraw/zinc/24/55/16/557245516.db2.gz	YJBKORUNAYZNEE-UNOMPAQXSA-N	-1	1	440.912	4.602	40	10		IJCBMM
COc1cc(C)c(S(=O)(=O)[N-]c2ccc(Cl)cc2C(=O)c2ccccc2)cc1C	ZINC000223610003	557491623	/nfs/dbraw/zinc/49/16/23/557491623.db2.gz	YCYIJDWXXOXQBA-UHFFFAOYSA-N	-1	1	429.925	4.997	40	10		IJCBMM
O=C1[N-]C(=S)NC(=O)C1=Cc1cc(-c2ccccc2)n(-c2ccccc2)c1-c1ccccc1	ZINC000408732823	556199264	/nfs/dbraw/zinc/19/92/64/556199264.db2.gz	UBPSZRCNVJYQLA-UHFFFAOYSA-N	-1	1	449.535	4.726	40	10		IJCBMM
CCCc1[n-]n(-c2ccc(OC)cc2)c(=O)c1C(C)=Nc1cc(OC)c(OC)c(OC)c1	ZINC000103918569	557140271	/nfs/dbraw/zinc/14/02/71/557140271.db2.gz	DNHSZWBWBGFPTL-JCMHNJIXSA-N	-1	1	439.512	4.610	40	10		IJCBMM
CCCc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(C)=Nc1cc(OC)c(OC)c(OC)c1	ZINC000103918574	557140293	/nfs/dbraw/zinc/14/02/93/557140293.db2.gz	CSQPBLSVPLFIRE-STZFKDTASA-N	-1	1	427.476	4.740	40	10		IJCBMM
COC(=O)Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(C)=Nc1ccc(Cl)c(Cl)c1	ZINC000112293510	557239270	/nfs/dbraw/zinc/23/92/70/557239270.db2.gz	GCLWBGBOLZBLCK-ODLFYWEKSA-N	-1	1	436.270	4.784	40	10		IJCBMM
COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCCOc1ccc(C(C)(C)C)cc1	ZINC000113830927	557306971	/nfs/dbraw/zinc/30/69/71/557306971.db2.gz	BGDBSGPWVFHIQU-XSFVSMFZSA-N	-1	1	443.590	4.939	40	10		IJCBMM
CCOC(=O)c1c(C)oc2c1c([C@H](c1ccccn1)N1CCOCC1)c([O-])c1ccccc21	ZINC000001448562	568908809	/nfs/dbraw/zinc/90/88/09/568908809.db2.gz	YEPLREYRBNQPDU-QHCPKHFHSA-N	-1	1	446.503	4.593	40	10		IJCBMM
CC[C@@H](C)Oc1ccc(-n2c(C)cc(/C=C3/C(=O)[N-]N(c4ccccc4)C3=O)c2C)cc1	ZINC000033634687	569259451	/nfs/dbraw/zinc/25/94/51/569259451.db2.gz	IDNZEJXWJIUWNY-GJQHCVRFSA-N	-1	1	429.520	4.733	40	10		IJCBMM
O=C1[N-]C(=S)S/C1=C\c1c(-c2ccccc2)nc2sc(C3CCCCC3)nn12	ZINC000041074264	569526324	/nfs/dbraw/zinc/52/63/24/569526324.db2.gz	ZIJZITMYEFICMH-PTNGSMBKSA-N	-1	1	426.592	4.994	40	10		IJCBMM
CCN1C(=O)C(=Cc2cn(CCCOc3ccccc3C)c3ccccc23)C(=O)[N-]C1=S	ZINC000059182315	557817742	/nfs/dbraw/zinc/81/77/42/557817742.db2.gz	YVDKEFBHSJVCDC-HMMYKYKNSA-N	-1	1	447.560	4.906	40	10		IJCBMM
COc1ccccc1/C=C1/SC(=S)N([N-]C(=O)c2ccc(Cl)cc2Cl)C1=O	ZINC000016695938	556628789	/nfs/dbraw/zinc/62/87/89/556628789.db2.gz	VHNMMZFRSKSRLH-OVCLIPMQSA-N	-1	1	439.345	4.548	40	10		IJCBMM
C[C@@H](NC(=O)c1cccc(S(=O)(=O)[N-]c2ccccc2)c1)c1ccc(N2CCCC2)cc1	ZINC000223928427	557530055	/nfs/dbraw/zinc/53/00/55/557530055.db2.gz	IFSHBMWWKOCLGP-LJQANCHMSA-N	-1	1	449.576	4.579	40	10		IJCBMM
C[C@@H](NC(=O)c1cccc([N-]S(=O)(=O)c2ccccc2)c1)c1ccc(N2CCCC2)cc1	ZINC000224025228	557546858	/nfs/dbraw/zinc/54/68/58/557546858.db2.gz	BVJZOGXMNJRCEM-LJQANCHMSA-N	-1	1	449.576	4.579	40	10		IJCBMM
Cc1c(C)n(-c2cc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2O)c2ccccc12	ZINC000016779679	556641332	/nfs/dbraw/zinc/64/13/32/556641332.db2.gz	OKCYAPPAGNEZMB-UHFFFAOYSA-N	-1	1	437.477	4.662	40	10		IJCBMM
COc1cc(C)c(S(=O)(=O)[N-]c2ccc(Cl)cc2C(=O)c2ccccc2)c(C)c1	ZINC000222776274	557385975	/nfs/dbraw/zinc/38/59/75/557385975.db2.gz	VGBFTCQTFSMRHA-UHFFFAOYSA-N	-1	1	429.925	4.997	40	10		IJCBMM
CCN(CC)c1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4)C([O-])=C3ON2c2ccccc2)cc1	ZINC000102740180	557132323	/nfs/dbraw/zinc/13/23/23/557132323.db2.gz	FFNZMDGAQTWRCW-DSNGMDLFSA-N	-1	1	441.531	4.584	40	10		IJCBMM
CCN1C(=O)C(=Cc2cc(C)n(-c3ccc(Br)c(C)c3)c2C)C(=O)[N-]C1=S	ZINC000059182300	557817770	/nfs/dbraw/zinc/81/77/70/557817770.db2.gz	WVXWNTUIKFHPJU-MHWRWJLKSA-N	-1	1	446.370	4.652	40	10		IJCBMM
COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCCCOc1ccc(Cl)cc1	ZINC000009553667	568794450	/nfs/dbraw/zinc/79/44/50/568794450.db2.gz	XHHCSQFCRSZSJF-PDGQHHTCSA-N	-1	1	435.954	4.685	40	10		IJCBMM
Cc1c(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c2ccccc2n1Cc1cccc(F)c1	ZINC000033388483	569259190	/nfs/dbraw/zinc/25/91/90/569259190.db2.gz	OWPDOSKOWDSZAT-HAHDFKILSA-N	-1	1	425.463	4.599	40	10		IJCBMM
O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)c1ccc([O-])c(O)c1	ZINC000001237523	555687181	/nfs/dbraw/zinc/68/71/81/555687181.db2.gz	FZZUQIQHIZIQQY-UHFFFAOYSA-N	-1	1	437.908	4.974	40	10		IJCBMM
COc1cc(N=C(C)c2c(-c3ccccc3)[n-]n(-c3ccccc3)c2=O)cc(OC)c1OC	ZINC000019638263	557503525	/nfs/dbraw/zinc/50/35/25/557503525.db2.gz	RFMZVTUBTKTWEL-QJOMJCCJSA-N	-1	1	443.503	4.849	40	10		IJCBMM
Cc1cc(/C=C2/NC(=S)[N-]C2=O)c(C)n1-c1ccc(C23CC4CC(CC(C4)C2)C3)cc1	ZINC000408779854	556854298	/nfs/dbraw/zinc/85/42/98/556854298.db2.gz	MIJFTUQCTYRIBO-FOKLQQMPSA-N	-1	1	431.605	4.907	40	10		IJCBMM
CN1C(=O)C(=Cc2cn(Cc3c(F)cccc3Cl)c3ccccc23)C(=O)[N-]C1=S	ZINC000033309137	557807137	/nfs/dbraw/zinc/80/71/37/557807137.db2.gz	RDFBUONJEKYREN-ZROIWOOFSA-N	-1	1	427.888	4.579	40	10		IJCBMM
Cc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c(C)n1-c1ccc(OC(C)(C)C)cc1	ZINC000107982034	569260700	/nfs/dbraw/zinc/26/07/00/569260700.db2.gz	YOSAXKRWDNXELK-KQWNVCNZSA-N	-1	1	429.520	4.733	40	10		IJCBMM
O=C([N-]N1C(=O)/C(=C\c2cccc(F)c2)SC1=S)c1ccc(Cl)cc1Cl	ZINC000001835788	555719447	/nfs/dbraw/zinc/71/94/47/555719447.db2.gz	IWDMNMCLGNRPCL-VGOFMYFVSA-N	-1	1	427.309	4.679	40	10		IJCBMM
CCCOC(=O)c1ccc(N=Cc2c(C)[n-]n(-c3ccc(Cl)c(OC)c3)c2=O)cc1	ZINC000408529709	555723782	/nfs/dbraw/zinc/72/37/82/555723782.db2.gz	HRIYMHGTAKHTRK-AQTBWJFISA-N	-1	1	427.888	4.634	40	10		IJCBMM
C[C@H](NC(=O)c1cccc([N-]S(=O)(=O)c2ccccc2)c1)c1ccc(N2CCCC2)cc1	ZINC000224025273	557546907	/nfs/dbraw/zinc/54/69/07/557546907.db2.gz	BVJZOGXMNJRCEM-IBGZPJMESA-N	-1	1	449.576	4.579	40	10		IJCBMM
Cc1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1C=C1C(=O)[N-]C(=O)N(c2cccc(C)c2C)C1=O	ZINC000016350011	556602025	/nfs/dbraw/zinc/60/20/25/556602025.db2.gz	UMTJUUKYKQYOCF-NDENLUEZSA-N	-1	1	444.491	4.627	40	10		IJCBMM
C[C@H](NC(=O)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1)c1ccc(N2CCCC2)cc1	ZINC000223970506	557536659	/nfs/dbraw/zinc/53/66/59/557536659.db2.gz	YCKFMSLDSMQAML-IBGZPJMESA-N	-1	1	449.576	4.579	40	10		IJCBMM
CCOC(=O)c1c(C)oc2c1c([C@@H](c1ccccn1)N1CCOCC1)c([O-])c1ccccc21	ZINC000001448561	568908911	/nfs/dbraw/zinc/90/89/11/568908911.db2.gz	YEPLREYRBNQPDU-HSZRJFAPSA-N	-1	1	446.503	4.593	40	10		IJCBMM
COC(=O)Cc1[n-]n(-c2ccc(OC)cc2)c(=O)c1C(C)=Nc1ccc(Cl)c(Cl)c1	ZINC000112294339	557239722	/nfs/dbraw/zinc/23/97/22/557239722.db2.gz	DVMXQCPPAHJSMN-NDENLUEZSA-N	-1	1	448.306	4.654	40	10		IJCBMM
O=C([O-])C(=Cc1ccc(N2CCCC2)cc1)Sc1nc(-c2ccc(Cl)cc2)n[nH]1	ZINC000408634640	556014940	/nfs/dbraw/zinc/01/49/40/556014940.db2.gz	SYRPZICIZMDGFP-QGOAFFKASA-N	-1	1	426.929	4.943	40	10		IJCBMM
O=C1[N-]C(=S)S/C1=C/c1ccccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	ZINC000409348381	557076541	/nfs/dbraw/zinc/07/65/41/557076541.db2.gz	SKBOBAHRUHTAQQ-AUWJEWJLSA-N	-1	1	426.397	4.895	40	10		IJCBMM
Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1	ZINC000100998759	557280813	/nfs/dbraw/zinc/28/08/13/557280813.db2.gz	TWBVNCGGUAANMN-RUZDIDTESA-N	-1	1	426.564	4.989	40	10		IJCBMM
O=S(=O)(Nc1cc(Sc2nc[nH]n2)c([O-])c2ccccc12)c1ccc2ccccc2c1	ZINC000006142968	562946302	/nfs/dbraw/zinc/94/63/02/562946302.db2.gz	UGODIOOKONOGOI-UHFFFAOYSA-N	-1	1	448.529	4.769	40	10		IJCBMM
CCN(CC)c1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4)C([O-])=C3ON2c2ccccc2)cc1	ZINC000101099631	556726513	/nfs/dbraw/zinc/72/65/13/556726513.db2.gz	FFNZMDGAQTWRCW-SDHOMARFSA-N	-1	1	441.531	4.584	40	10		IJCBMM
Cc1c(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c2ccccc2n1Cc1ccccc1F	ZINC000409398382	557101297	/nfs/dbraw/zinc/10/12/97/557101297.db2.gz	AEDFAALGHGUJGM-JCMHNJIXSA-N	-1	1	425.463	4.599	40	10		IJCBMM
Cc1ccc(C(=O)NN2C(=O)/C(=C\c3ccc([O-])c(Cl)c3)SC2=S)c(Cl)c1	ZINC000409144109	556975716	/nfs/dbraw/zinc/97/57/16/556975716.db2.gz	ICSIUFQTFUNOMP-OVCLIPMQSA-N	-1	1	439.345	4.554	40	10		IJCBMM
Cc1c(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c2ccccc2n1Cc1ccc(F)cc1	ZINC000409400223	557101757	/nfs/dbraw/zinc/10/17/57/557101757.db2.gz	QPXZWISNABWQRV-HAHDFKILSA-N	-1	1	425.463	4.599	40	10		IJCBMM
CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OC(=O)c1cccc2ccccc21	ZINC000015227505	569259204	/nfs/dbraw/zinc/25/92/04/569259204.db2.gz	QYXYYWSOPQBZRC-MOSHPQCFSA-N	-1	1	435.526	4.947	40	10		IJCBMM
CCOC(=O)c1ccc(N2[N-]C(=O)/C(=C/c3c4ccccc4cc4ccccc43)C2=O)cc1	ZINC000016687839	556625685	/nfs/dbraw/zinc/62/56/85/556625685.db2.gz	JPVRGFJNCPTXJH-JLPGSUDCSA-N	-1	1	436.467	4.631	40	10		IJCBMM
O=C1[N-]C(=S)S/C1=C\c1ccc(Sc2cccc3cccnc32)c([N+](=O)[O-])c1	ZINC000408988510	556911864	/nfs/dbraw/zinc/91/18/64/556911864.db2.gz	DQJHZIWCUOGXST-YBEGLDIGSA-N	-1	1	425.516	4.783	40	10		IJCBMM
O=C1[N-]C(=S)S/C1=C/c1ccc(Sc2nc3ccccc3s2)c([N+](=O)[O-])c1	ZINC000408988600	556911910	/nfs/dbraw/zinc/91/19/10/556911910.db2.gz	DYOCUNPXQYNTCX-ZSOIEALJSA-N	-1	1	431.545	4.845	40	10		IJCBMM
CCN1C(=O)C(=Cc2cn(CCCOc3ccccc3)c3ccccc23)C(=O)[N-]C1=S	ZINC000059182314	557817718	/nfs/dbraw/zinc/81/77/18/557817718.db2.gz	KPALQKFQGCZMPT-HMMYKYKNSA-N	-1	1	433.533	4.597	40	10		IJCBMM
CC[C@H](C)Oc1ccc(-n2c(C)cc(/C=C3/C(=O)[N-]N(c4ccccc4)C3=O)c2C)cc1	ZINC000033634690	569259531	/nfs/dbraw/zinc/25/95/31/569259531.db2.gz	IDNZEJXWJIUWNY-WSLHGYQHSA-N	-1	1	429.520	4.733	40	10		IJCBMM
CCOC(=O)c1c(Cl)c(C=C2SC(=S)[N-]C2=O)oc1Nc1cccc(Cl)c1	ZINC000408812094	556862656	/nfs/dbraw/zinc/86/26/56/556862656.db2.gz	BCOWWOGZQDVPBB-YRNVUSSQSA-N	-1	1	443.333	4.996	40	10		IJCBMM
O=C1[N-]N(c2ccccc2)C(=O)/C1=C/c1cn(Cc2ccccc2Cl)c2ccccc12	ZINC000000954510	557117763	/nfs/dbraw/zinc/11/77/63/557117763.db2.gz	SOTAPEXVWFGDQZ-KGENOOAVSA-N	-1	1	427.891	4.804	40	10		IJCBMM
COc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(=O)c2ccccc2)c(C)c1C	ZINC000224890642	557663544	/nfs/dbraw/zinc/66/35/44/557663544.db2.gz	MRVDPNBPMVYJKM-UHFFFAOYSA-N	-1	1	429.925	4.997	40	10		IJCBMM
COc1ccc(S(=O)(=O)[N-]c2cc(SC3=NCCS3)c(O)c3ccccc23)cc1	ZINC000008870459	569480664	/nfs/dbraw/zinc/48/06/64/569480664.db2.gz	FKOGNFSHUSTGRJ-UHFFFAOYSA-N	-1	1	446.575	4.550	40	10		IJCBMM
CCN(CC)c1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4)C([O-])=C3ON2c2ccccc2)cc1	ZINC000013759060	556728112	/nfs/dbraw/zinc/72/81/12/556728112.db2.gz	FFNZMDGAQTWRCW-DSITVLBTSA-N	-1	1	441.531	4.584	40	10		IJCBMM
Cc1[n-]n(-c2ccc(Br)cc2)c(=O)c1C=Nc1ccccc1Br	ZINC000013549086	557351111	/nfs/dbraw/zinc/35/11/11/557351111.db2.gz	IVVSEQWWDVQHMH-UVTDQMKNSA-N	-1	1	435.119	4.930	40	10		IJCBMM
CCN(CC)c1ccc(C=C(Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)[O-])c(O)c1	ZINC000408633668	556009151	/nfs/dbraw/zinc/00/91/51/556009151.db2.gz	LKSFIFYCNQIFFG-WQRHYEAKSA-N	-1	1	444.944	4.895	40	10		IJCBMM
CCCCCCOc1c(Br)cc(C=C2SC(=S)[N-]C2=O)cc1OC	ZINC000206937983	569261210	/nfs/dbraw/zinc/26/12/10/569261210.db2.gz	ZETCXHBOSKKNRO-GXDHUFHOSA-N	-1	1	430.389	4.906	40	10		IJCBMM
Cc1ccc(S(=O)(=O)[N-]c2cc(SC3=NCCS3)c(O)c3ccccc23)cc1	ZINC000008870458	569480617	/nfs/dbraw/zinc/48/06/17/569480617.db2.gz	AXZLPUPTCPBHFA-UHFFFAOYSA-N	-1	1	430.576	4.850	40	10		IJCBMM
O=C1C(=Cc2ccc([O-])c(Cl)c2)C(=O)N(c2ccccc2)C(=S)N1c1ccccc1	ZINC000408775161	556848412	/nfs/dbraw/zinc/84/84/12/556848412.db2.gz	FPJRZLXGSSEFCN-UHFFFAOYSA-N	-1	1	434.904	4.794	40	10		IJCBMM
O=C1[N-]N(c2ccccc2)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1	ZINC000041074159	569526352	/nfs/dbraw/zinc/52/63/52/569526352.db2.gz	SXFFCQTVWSVDCY-PXLXIMEGSA-N	-1	1	440.890	4.654	40	10		IJCBMM
COc1ccc(/C=C2\SC(=S)N([N-]C(=O)c3ccc(Cl)cc3Cl)C2=O)cc1	ZINC000011565584	556341884	/nfs/dbraw/zinc/34/18/84/556341884.db2.gz	MFCBUJHFFOSCLI-NVNXTCNLSA-N	-1	1	439.345	4.548	40	10		IJCBMM
Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)cc(Br)c3O)C2=O)cc1	ZINC000083318105	556663705	/nfs/dbraw/zinc/66/37/05/556663705.db2.gz	PZOIZTYMWLYMDX-NTUHNPAUSA-N	-1	1	435.661	4.623	40	10		IJCBMM
Cc1n[nH]c(SC(=Cc2cc(C)n(-c3ccc(Br)cc3)c2C)C(=O)[O-])n1	ZINC000409190612	556991564	/nfs/dbraw/zinc/99/15/64/556991564.db2.gz	SWUKFFGPZMWXOZ-SXGWCWSVSA-N	-1	1	433.331	4.501	40	10		IJCBMM
Cc1nc(SC(=Cc2cc(C)n(-c3ccc(Br)cc3)c2C)C(=O)[O-])n[nH]1	ZINC000409190612	556991565	/nfs/dbraw/zinc/99/15/65/556991565.db2.gz	SWUKFFGPZMWXOZ-SXGWCWSVSA-N	-1	1	433.331	4.501	40	10		IJCBMM
COc1ccc(-c2nnc(SCC(=O)c3ccc([O-])c(O)c3)n2-c2ccc(C)cc2)cc1	ZINC000001287774	555689071	/nfs/dbraw/zinc/68/90/71/555689071.db2.gz	WRZAUGSEPDQHMJ-UHFFFAOYSA-N	-1	1	447.516	4.638	40	10		IJCBMM
Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccccc1I	ZINC000013575873	557348676	/nfs/dbraw/zinc/34/86/76/557348676.db2.gz	UIOBDWGEIRAPIU-UVTDQMKNSA-N	-1	1	437.668	4.663	40	10		IJCBMM
COC(=O)Cc1[n-]n(-c2ccc(OC)cc2)c(=O)c1C(C)=Nc1cccc2ccccc21	ZINC000017096458	557476679	/nfs/dbraw/zinc/47/66/79/557476679.db2.gz	KTTUBOUFYKENPP-JLPGSUDCSA-N	-1	1	429.476	4.500	40	10		IJCBMM
Cc1cc(C=C2SC(=O)[N-]C2=O)c(C)n1-c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1	ZINC000408819463	556865709	/nfs/dbraw/zinc/86/57/09/556865709.db2.gz	SKKUZTQHBGCULH-ZDLGFXPLSA-N	-1	1	436.449	4.514	40	10		IJCBMM
CCc1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(=O)c2ccccc2)ccc1OC	ZINC000223687158	557502421	/nfs/dbraw/zinc/50/24/21/557502421.db2.gz	BBQXNPDNYWVFSA-UHFFFAOYSA-N	-1	1	429.925	4.943	40	10		IJCBMM