smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
[O-]c1c(Cl)cc(Cl)cc1CN(Cc1cc(Cl)cc(Cl)c1O)c1ccccc1	ZINC000001679795	555709259	/nfs/dbraw/zinc/70/92/59/555709259.db2.gz	UMAYAMDWTKDSBZ-UHFFFAOYSA-N	-1	1	443.157	6.918	40	10		IKCBMM
Cc1cc(C=C(Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)[O-])ccc1N1CCCC1	ZINC000408633932	556009514	/nfs/dbraw/zinc/00/95/14/556009514.db2.gz	NSPGTZXGLNSFGV-CPNJWEJPSA-N	-1	1	440.956	5.252	40	10		IKCBMM
O=C1/C(=C/c2ccc(Cl)cc2Cl)C=C(c2ccccc2)N1c1ccc(Cl)cc1[O-]	ZINC000408987061	556688978	/nfs/dbraw/zinc/68/89/78/556688978.db2.gz	VFUNWYGVTIHXHZ-MHWRWJLKSA-N	-1	1	442.729	6.824	40	10		IKCBMM
Cc1cc(C=C2SC(=S)[N-]C2=O)cc(C)c1OCc1ccc(Br)cc1	ZINC000408858540	556871469	/nfs/dbraw/zinc/87/14/69/556871469.db2.gz	SWRNJWXREVUPBL-CXUHLZMHSA-N	-1	1	434.380	5.134	40	10		IKCBMM
O=C1[N-]C(=S)S/C1=C\c1cc(Cl)c(OCc2ccccc2Cl)c(Cl)c1	ZINC000408893033	556881684	/nfs/dbraw/zinc/88/16/84/556881684.db2.gz	DTXAGTGBWDKSBK-AUWJEWJLSA-N	-1	1	430.765	5.715	40	10		IKCBMM
O=C1[N-]C(=S)S/C1=C\c1cc(Cl)ccc1OCc1ccc(Br)cc1	ZINC000408527312	557030240	/nfs/dbraw/zinc/03/02/40/557030240.db2.gz	ACYVXJIFLKMYNS-NVNXTCNLSA-N	-1	1	440.771	5.170	40	10		IKCBMM
O=C(Oc1ccc2ccccc2c1/C=C1\SC(=S)[N-]C1=O)c1cccc2ccccc21	ZINC000408758932	557174172	/nfs/dbraw/zinc/17/41/72/557174172.db2.gz	UZXAZQHOSMQXHN-HMAPJEAMSA-N	-1	1	441.533	5.701	40	10		IKCBMM
COC(=O)Cc1[n-]n(-c2ccccc2)c(=O)c1C(C)=Nc1ccccc1-c1ccccc1	ZINC000112290407	557238985	/nfs/dbraw/zinc/23/89/85/557238985.db2.gz	ULXOENIPKTZYAX-BWAHOGKJSA-N	-1	1	425.488	5.005	40	10		IKCBMM
CC1=CC(=NN=C2C(=O)Nc3ccccc3C2=O)C=CC1=NNc1ccc(C(=O)[O-])cc1	ZINC000104389029	557326058	/nfs/dbraw/zinc/32/60/58/557326058.db2.gz	RYASJVSJGCGYQA-LBXGSASVSA-N	-1	1	427.420	6.483	40	10		IKCBMM
COc1ccc(-c2[n-]n(-c3ccccc3)c(=O)c2C(C)=Nc2cccc3ccccc32)cc1	ZINC000017098458	557481231	/nfs/dbraw/zinc/48/12/31/557481231.db2.gz	ZCVHZFFJOMOLSL-XHPQRKPJSA-N	-1	1	433.511	5.985	40	10		IKCBMM
CC(=Nc1ccc(Cl)cc1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1-c1ccccc1	ZINC000019642591	557504121	/nfs/dbraw/zinc/50/41/21/557504121.db2.gz	ZCLBGOKGERLJHC-QNGOZBTKSA-N	-1	1	444.947	6.087	40	10		IKCBMM
CC(=Nc1cccc(Cl)c1C)c1c(=O)n(-c2ccc([N+](=O)[O-])cc2)[n-]c1-c1ccccc1	ZINC000019645381	557504869	/nfs/dbraw/zinc/50/48/69/557504869.db2.gz	QNJWVKIZDKZJDF-JWGURIENSA-N	-1	1	446.894	5.694	40	10		IKCBMM
COc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(C)cc1)N2	ZINC000058848885	557811833	/nfs/dbraw/zinc/81/18/33/557811833.db2.gz	PNDBLSLENAVWPN-LZCXECNNSA-N	-1	1	446.572	5.631	40	10		IKCBMM
O=[N+]([O-])c1cccc([N-]S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccccc2)N3)c1	ZINC000058849953	557811869	/nfs/dbraw/zinc/81/18/69/557811869.db2.gz	HNLMZLWLGPCGPT-YZUZCNPQSA-N	-1	1	447.516	5.222	40	10		IKCBMM
O=C(Nc1ccc2c(c1)cc(S(=O)(=O)[O-])c(N=Nc1ccccc1)c2O)c1ccccc1	ZINC000004804173	556012533	/nfs/dbraw/zinc/01/25/33/556012533.db2.gz	KQVIHDHUXAVUES-OCEACIFDSA-N	-1	1	447.472	5.460	40	10		IKCBMM
O=C1[N-]C(=S)S/C1=C\c1ccc(OCc2ccc(Cl)cc2)c(Br)c1	ZINC000408883647	556473074	/nfs/dbraw/zinc/47/30/74/556473074.db2.gz	VUQMTIUITYTAIR-NVNXTCNLSA-N	-1	1	440.771	5.170	40	10		IKCBMM
Cc1c(C)n(-c2cc([N-]S(=O)(=O)c3ccccc3)cc(Cl)c2O)c2ccccc12	ZINC000016779681	556641321	/nfs/dbraw/zinc/64/13/21/556641321.db2.gz	STJTXCQQIJZBAX-UHFFFAOYSA-N	-1	1	426.925	5.407	40	10		IKCBMM
CC1=CC(=NN=C2C(=O)Nc3ccccc3C2=O)C=CC1=NNc1ccc(C(=O)[O-])cc1	ZINC000017746931	556679289	/nfs/dbraw/zinc/67/92/89/556679289.db2.gz	RYASJVSJGCGYQA-NBHCHVEOSA-N	-1	1	427.420	6.483	40	10		IKCBMM
Cc1cc(C=C2SC(=S)[N-]C2=O)c(C)n1-c1ccc(C23CC4CC(CC(C4)C2)C3)cc1	ZINC000408998028	556710182	/nfs/dbraw/zinc/71/01/82/556710182.db2.gz	PYZVLOBSHQUYNB-KSEXSDGBSA-N	-1	1	448.657	6.051	40	10		IKCBMM
Cc1ccc(C2=C/C(=C\c3ccc([N+](=O)[O-])cc3)C(=O)N2c2ccc(Cl)cc2[O-])cc1	ZINC000408778463	556853757	/nfs/dbraw/zinc/85/37/57/556853757.db2.gz	UVPYLFHXRLTHAS-LDADJPATSA-N	-1	1	432.863	5.734	40	10		IKCBMM
COc1cccc(C=C2SC(=S)[N-]C2=O)c1OCc1ccc(Cl)c(Cl)c1	ZINC000408889309	556878757	/nfs/dbraw/zinc/87/87/57/556878757.db2.gz	BQFZGIQBWNWZTN-NVNXTCNLSA-N	-1	1	426.346	5.070	40	10		IKCBMM
Cc1cc(C=C2SC(=S)[N-]C2=O)c(C)n1-c1ccc(OCc2ccccc2F)cc1	ZINC000408998017	556913278	/nfs/dbraw/zinc/91/32/78/556913278.db2.gz	PXDHIHPTHISEPJ-MTJSOVHGSA-N	-1	1	438.549	5.301	40	10		IKCBMM
[O-]c1c(Br)cc(Br)cc1CNc1ccc(Oc2ccccc2)cc1	ZINC000409121849	556961809	/nfs/dbraw/zinc/96/18/09/556961809.db2.gz	YFYIEEUONNLPOH-UHFFFAOYSA-N	-1	1	449.142	6.322	40	10		IKCBMM
O=C(Nc1c(Oc2ccccc2)cc([O-])c2c1C(=O)c1ccccc1C2=O)c1ccccc1	ZINC000015080687	556977720	/nfs/dbraw/zinc/97/77/20/556977720.db2.gz	SWQUIAVTTITOTL-UHFFFAOYSA-N	-1	1	435.435	5.212	40	10		IKCBMM
O=C1[N-]C(=S)S/C1=C\c1cc(Cl)c(OCc2cccc3ccccc32)c(Cl)c1	ZINC000408530568	557030791	/nfs/dbraw/zinc/03/07/91/557030791.db2.gz	MMBALMJQXGXALL-ZDLGFXPLSA-N	-1	1	446.380	6.214	40	10		IKCBMM
COc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(=O)c2ccccc2)cc1C(C)C	ZINC000408695579	557106730	/nfs/dbraw/zinc/10/67/30/557106730.db2.gz	RNPLDNBCNLZQCC-UHFFFAOYSA-N	-1	1	443.952	5.504	40	10		IKCBMM
CCCc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C(C)=Nc1ccc(Cl)c(Cl)c1	ZINC000103918931	557140684	/nfs/dbraw/zinc/14/06/84/557140684.db2.gz	ZRPQMCRSWDZCBL-UNOMPAQXSA-N	-1	1	445.375	6.492	40	10		IKCBMM
Cc1cc(-c2nc3sc4c(c3c(=O)[n-]2)CCCC4)c(C)n1-c1ccc2ccccc2c1	ZINC000408734563	557142017	/nfs/dbraw/zinc/14/20/17/557142017.db2.gz	IAHWDUCJYKOUDL-UHFFFAOYSA-N	-1	1	425.557	6.503	40	10		IKCBMM
O=C1[N-]C(=S)S/C1=C\c1cc(Br)ccc1OCc1ccccc1Cl	ZINC000016449901	557154753	/nfs/dbraw/zinc/15/47/53/557154753.db2.gz	KHDGYNGNTRUHKH-NVNXTCNLSA-N	-1	1	440.771	5.170	40	10		IKCBMM
COC(=O)Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(C)=Nc1ccccc1-c1ccccc1	ZINC000112291601	557238886	/nfs/dbraw/zinc/23/88/86/557238886.db2.gz	BBOSEDGNUWNHNL-UQQQWYQISA-N	-1	1	443.478	5.145	40	10		IKCBMM
CCCc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C(C)=Nc1ccccc1-c1ccccc1	ZINC000112292082	557239349	/nfs/dbraw/zinc/23/93/49/557239349.db2.gz	ZYQJDHGFTIFERF-BWAHOGKJSA-N	-1	1	440.503	6.151	40	10		IKCBMM
O=C1/C(=C\c2ccc([O-])c(Br)c2)SC(=S)N1c1cccc(Cl)c1	ZINC000113830673	557307007	/nfs/dbraw/zinc/30/70/07/557307007.db2.gz	IRYNDFPFLFRRGF-VGOFMYFVSA-N	-1	1	426.744	5.214	40	10		IKCBMM
CC(=Nc1ccc(Cl)cc1)c1c(=O)n(-c2ccc([N+](=O)[O-])cc2)[n-]c1-c1ccccc1	ZINC000103920890	557318837	/nfs/dbraw/zinc/31/88/37/557318837.db2.gz	BYNGZRNLKNVWAK-QNGOZBTKSA-N	-1	1	432.867	5.385	40	10		IKCBMM
COc1ccc(-n2[n-]c(-c3ccccc3)c(C(C)=Nc3cccc(Cl)c3C)c2=O)cc1	ZINC000017097737	557479744	/nfs/dbraw/zinc/47/97/44/557479744.db2.gz	GJMQVTQRDFYJIV-QJOMJCCJSA-N	-1	1	431.923	5.794	40	10		IKCBMM
CCOc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccccc1)N2	ZINC000058849037	557811812	/nfs/dbraw/zinc/81/18/12/557811812.db2.gz	NZUUYQVYTNDFTA-LZCXECNNSA-N	-1	1	446.572	5.713	40	10		IKCBMM
CCN1C(=O)C(=Cc2cn(Cc3cccc4ccccc43)c3ccccc23)C(=O)[N-]C1=S	ZINC000059182241	557817777	/nfs/dbraw/zinc/81/77/77/557817777.db2.gz	UMLGWDBCTROMOC-HYARGMPZSA-N	-1	1	439.540	5.330	40	10		IKCBMM
CCN1C(=O)C(=Cc2cc(C)n(-c3ccc(C4CCCCC4)cc3)c2C)C(=O)[N-]C1=S	ZINC000059182273	557817794	/nfs/dbraw/zinc/81/77/94/557817794.db2.gz	DVTSSJFOXWCBSW-PXLXIMEGSA-N	-1	1	435.593	5.629	40	10		IKCBMM
O=C1[N-]C(=S)S/C1=C\c1cc(-c2ccccc2)n(-c2ccccc2)c1-c1ccccc1	ZINC000059399130	557822597	/nfs/dbraw/zinc/82/25/97/557822597.db2.gz	STQTUGFCNTYNLM-QJOMJCCJSA-N	-1	1	438.577	6.300	40	10		IKCBMM
O=C1[N-]C(=S)S/C1=C\c1c(OCc2cccc3ccccc32)ccc2ccccc21	ZINC000408926784	556522509	/nfs/dbraw/zinc/52/25/09/556522509.db2.gz	YMVPRYGCGSZNBB-UCQKPKSFSA-N	-1	1	427.550	6.061	40	10		IKCBMM
COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCc1c(Cl)cccc1Cl	ZINC000015932154	556565386	/nfs/dbraw/zinc/56/53/86/556565386.db2.gz	SAHHRWZSOAHXQW-LZYBPNLTSA-N	-1	1	426.346	5.070	40	10		IKCBMM
O=C1/C(=C\c2ccc([O-])c(Cl)c2)SC(=S)N1c1cccc(Br)c1	ZINC000409206489	557016808	/nfs/dbraw/zinc/01/68/08/557016808.db2.gz	OZPOKGKCJUPANO-VGOFMYFVSA-N	-1	1	426.744	5.214	40	10		IKCBMM
O=C1[N-]C(=S)S/C1=C\c1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc21	ZINC000408532303	557031691	/nfs/dbraw/zinc/03/16/91/557031691.db2.gz	UAVGTADPOQTWKA-GRSHGNNSSA-N	-1	1	446.380	6.214	40	10		IKCBMM
CSc1cccc(N2C(=O)/C(=C\c3ccc([O-])c(Br)c3)SC2=S)c1	ZINC000409338456	557073453	/nfs/dbraw/zinc/07/34/53/557073453.db2.gz	KHNSWRBZMYHPND-OVCLIPMQSA-N	-1	1	438.393	5.282	40	10		IKCBMM
Cc1cc(-c2nc3sc(C)c(C)c3c(=O)[n-]2)c(C)n1-c1ccc(-c2ccccc2)cc1	ZINC000408735089	557142700	/nfs/dbraw/zinc/14/27/00/557142700.db2.gz	NSILHBLWZQOHMD-UHFFFAOYSA-N	-1	1	425.557	6.755	40	10		IKCBMM
CC(=Nc1ccc(-c2nc3ccc(C)cc3s2)cc1)c1c(C)[n-]n(-c2ccccc2)c1=O	ZINC000112292732	557239215	/nfs/dbraw/zinc/23/92/15/557239215.db2.gz	GINXRHAARGYWNU-ULJHMMPZSA-N	-1	1	438.556	6.380	40	10		IKCBMM
[O-]c1ccc(Br)cc1[C@H]1Oc2ccccc2[C@H]2CC(c3cccs3)=NN21	ZINC000013616589	557378122	/nfs/dbraw/zinc/37/81/22/557378122.db2.gz	IKGQRFWXNVPSIE-OXQOHEQNSA-N	-1	1	427.323	5.459	40	10		IKCBMM
COc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccccc1)N2	ZINC000058848879	557811922	/nfs/dbraw/zinc/81/19/22/557811922.db2.gz	HRLPXJQYTSEFRK-WZOHSFFVSA-N	-1	1	432.545	5.323	40	10		IKCBMM
O=C1[N-]C(=S)S/C1=C/c1cc(Br)c(Sc2ccc(Cl)cc2)o1	ZINC000059678691	557828564	/nfs/dbraw/zinc/82/85/64/557828564.db2.gz	RZMFDZQIXKYYEQ-IZZDOVSWSA-N	-1	1	432.773	5.336	40	10		IKCBMM
O=C1[N-]C(=S)C(=Cc2ccc(N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)cc2)S1	ZINC000016805070	568893842	/nfs/dbraw/zinc/89/38/42/568893842.db2.gz	RILJWIGYHBLINI-IQDKPADRSA-N	-1	1	441.581	6.167	40	10		IKCBMM
O=C1[N-]C(=S)C(=Cc2ccc(N3N=C(c4ccccc4)C[C@H]3c3ccccc3)cc2)S1	ZINC000016805072	568893928	/nfs/dbraw/zinc/89/39/28/568893928.db2.gz	RILJWIGYHBLINI-PZLPMSIKSA-N	-1	1	441.581	6.167	40	10		IKCBMM
O=C1[N-]N(c2ccccc2)C(=O)/C1=C\c1c(OCc2ccc(F)cc2)ccc2ccccc21	ZINC000033429724	569259342	/nfs/dbraw/zinc/25/93/42/569259342.db2.gz	JGVFVOYSVYPRST-JLPGSUDCSA-N	-1	1	438.458	5.019	40	10		IKCBMM
Cc1cccc(COc2ccc3ccccc3c2/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c1	ZINC000034697547	569259941	/nfs/dbraw/zinc/25/99/41/569259941.db2.gz	ARULUGLKLNZFEJ-UQQQWYQISA-N	-1	1	434.495	5.189	40	10		IKCBMM
O=C1[N-]N(c2ccccc2)C(=O)/C1=C\c1c(OCc2cccc(F)c2)ccc2ccccc21	ZINC000035316284	556078301	/nfs/dbraw/zinc/07/83/01/556078301.db2.gz	XMQPQRQEFZSXJZ-JLPGSUDCSA-N	-1	1	438.458	5.019	40	10		IKCBMM
COc1ccc(C=C2SC(=S)[N-]C2=O)cc1OCc1c(Cl)cccc1Cl	ZINC000408888152	556878739	/nfs/dbraw/zinc/87/87/39/556878739.db2.gz	XIRUKTDAMISBQY-PXNMLYILSA-N	-1	1	426.346	5.070	40	10		IKCBMM
CCCCOC(=O)c1ccc(N=Cc2c(C)[n-]n(-c3ccc(C)c(Cl)c3)c2=O)cc1	ZINC000408537231	557033333	/nfs/dbraw/zinc/03/33/33/557033333.db2.gz	ZOAPTNVSPLXWRP-ZHZULCJRSA-N	-1	1	425.916	5.324	40	10		IKCBMM
CC(=Nc1cccc(Br)c1)c1c(C)[n-]n(-c2nc3ccccc3s2)c1=O	ZINC000103917112	557140628	/nfs/dbraw/zinc/14/06/28/557140628.db2.gz	POQVKOFFDLOTHS-BOPFTXTBSA-N	-1	1	427.327	5.167	40	10		IKCBMM
Cc1cc(-c2nc3sc(C)c(C)c3c(=O)[n-]2)c(C)n1-c1ccc(Br)cc1	ZINC000408735521	557142684	/nfs/dbraw/zinc/14/26/84/557142684.db2.gz	UGNVOCGGEMOZHE-UHFFFAOYSA-N	-1	1	428.355	5.851	40	10		IKCBMM
[O-]c1ccc(Br)cc1[C@@H]1Oc2ccccc2[C@@H]2CC(c3cccs3)=NN21	ZINC000013616584	557378087	/nfs/dbraw/zinc/37/80/87/557378087.db2.gz	IKGQRFWXNVPSIE-JXFKEZNVSA-N	-1	1	427.323	5.459	40	10		IKCBMM
O=C1[N-]C(=S)S/C1=C\c1cc(Br)ccc1OCc1cccc(Cl)c1	ZINC000015055803	557457605	/nfs/dbraw/zinc/45/76/05/557457605.db2.gz	JPWRKGHLDVLWAW-NVNXTCNLSA-N	-1	1	440.771	5.170	40	10		IKCBMM
CC(=Nc1ccccc1-c1ccccc1)c1c(=O)n(-c2ccccc2)[n-]c1-c1ccccc1	ZINC000017096547	557476835	/nfs/dbraw/zinc/47/68/35/557476835.db2.gz	LLDOBIFTZJSGOW-MEFGMAGPSA-N	-1	1	429.523	6.491	40	10		IKCBMM
CC(=Nc1ccc(Br)cc1)c1c(=O)n(-c2ccccc2)[n-]c1-c1ccccc1	ZINC000017097816	557479970	/nfs/dbraw/zinc/47/99/70/557479970.db2.gz	WOPRPDFLTBKJNH-PGMHBOJBSA-N	-1	1	432.321	5.586	40	10		IKCBMM
CC(=Nc1cccc(Br)c1)c1c(=O)n(-c2ccccc2)[n-]c1-c1ccccc1	ZINC000017097817	557480027	/nfs/dbraw/zinc/48/00/27/557480027.db2.gz	RCFIKZIEGZRRFL-PGMHBOJBSA-N	-1	1	432.321	5.586	40	10		IKCBMM
COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccccc1)N2	ZINC000058849706	557811887	/nfs/dbraw/zinc/81/18/87/557811887.db2.gz	KPDCBOTWBOELFD-LZCXECNNSA-N	-1	1	446.572	5.631	40	10		IKCBMM
COc1cc(C=C2SC(=O)[N-]C2=S)ccc1OCc1ccc(Cl)cc1Cl	ZINC000015056997	556490247	/nfs/dbraw/zinc/49/02/47/556490247.db2.gz	GUIBEPULYNVDBQ-APSNUPSMSA-N	-1	1	426.346	5.706	40	10		IKCBMM
CCOc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)c(Br)c(Cl)c1[O-]	ZINC000408904098	556492126	/nfs/dbraw/zinc/49/21/26/556492126.db2.gz	DQWFKTDGPMCJFT-NTEUORMPSA-N	-1	1	435.705	5.013	40	10		IKCBMM
Cc1cc(C=C2SC(=O)[N-]C2=O)c(C)n1-c1ccc(C23CC4CC(CC(C4)C2)C3)cc1	ZINC000408773516	556848242	/nfs/dbraw/zinc/84/82/42/556848242.db2.gz	LNJAZXXHZQMDTC-FOKLQQMPSA-N	-1	1	432.589	5.886	40	10		IKCBMM
Cc1cc(C=C2SC(=S)[N-]C2=O)c(C)n1-c1ccc(OCc2ccc(F)cc2)cc1	ZINC000408998241	556913553	/nfs/dbraw/zinc/91/35/53/556913553.db2.gz	INIKZTCEHXIZFU-MTJSOVHGSA-N	-1	1	438.549	5.301	40	10		IKCBMM
O=C1/C(=C\c2ccc([O-])c(Br)c2)SC(=S)N1c1ccc(F)c(Cl)c1	ZINC000409182266	556989769	/nfs/dbraw/zinc/98/97/69/556989769.db2.gz	JRAHRQXWGJQGTK-MKMNVTDBSA-N	-1	1	444.734	5.353	40	10		IKCBMM
O=C1[N-]N(c2ccccc2)C(=O)/C1=C/c1cn(Cc2ccc3ccccc3c2)c2ccccc12	ZINC000409214066	557008642	/nfs/dbraw/zinc/00/86/42/557008642.db2.gz	XNROHNDNTYMOQU-YZSQISJMSA-N	-1	1	443.506	5.304	40	10		IKCBMM
CCOc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(=O)c2ccccc2)cc1C	ZINC000408585964	557045947	/nfs/dbraw/zinc/04/59/47/557045947.db2.gz	LTNRDSORPCOVLD-UHFFFAOYSA-N	-1	1	429.925	5.079	40	10		IKCBMM
CCN(CC)c1ccc(C=C(Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)[O-])cc1	ZINC000408635259	557077211	/nfs/dbraw/zinc/07/72/11/557077211.db2.gz	YQXFOJOCMSGINC-AQTBWJFISA-N	-1	1	428.945	5.189	40	10		IKCBMM
CCCc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C(C)=Nc1cccc2ccccc21	ZINC000103919074	557140638	/nfs/dbraw/zinc/14/06/38/557140638.db2.gz	NTJRZJCRCCHBDF-KQWNVCNZSA-N	-1	1	426.545	6.338	40	10		IKCBMM
CCOC(=O)c1ccc(-n2c(C)cc(-c3nc4sc5c(c4c(=O)[n-]3)CCCC5)c2C)cc1	ZINC000408734561	557142010	/nfs/dbraw/zinc/14/20/10/557142010.db2.gz	IACBRPDOYFKMPW-UHFFFAOYSA-N	-1	1	447.560	5.527	40	10		IKCBMM
Cc1cc(-c2nc3sc(C)c(C)c3c(=O)[n-]2)c(C)n1-c1ccc(C2CCCCC2)cc1	ZINC000408734770	557142379	/nfs/dbraw/zinc/14/23/79/557142379.db2.gz	JNQHTEITWHQZER-UHFFFAOYSA-N	-1	1	431.605	7.136	40	10		IKCBMM
CCCCCCOc1c(Br)cc(C=C2SC(=S)[N-]C2=O)cc1OCC	ZINC000206938709	557229077	/nfs/dbraw/zinc/22/90/77/557229077.db2.gz	HXSMZWMATCWJKX-RVDMUPIBSA-N	-1	1	444.416	5.296	40	10		IKCBMM
CCCc1[n-]n(-c2ccc(OC)cc2)c(=O)c1C(C)=Nc1ccccc1-c1ccccc1	ZINC000112290292	557238896	/nfs/dbraw/zinc/23/88/96/557238896.db2.gz	HSWDJSKDPLIDCK-XHPQRKPJSA-N	-1	1	425.532	6.251	40	10		IKCBMM
CCCc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C(C)=Nc1ccc(Cl)c(Cl)c1	ZINC000112293087	557239209	/nfs/dbraw/zinc/23/92/09/557239209.db2.gz	RIKVZHMTAIWWGA-UNOMPAQXSA-N	-1	1	433.295	5.790	40	10		IKCBMM
O=C(Nc1ccc2c(c1)cc(S(=O)(=O)[O-])c(N=Nc1ccccc1)c2O)c1ccccc1	ZINC000104367069	557325783	/nfs/dbraw/zinc/32/57/83/557325783.db2.gz	KQVIHDHUXAVUES-QPLCGJKRSA-N	-1	1	447.472	5.460	40	10		IKCBMM
[O-]c1ccc(Br)cc1[C@H]1Oc2ccccc2[C@@H]2CC(c3cccs3)=NN21	ZINC000013616586	557378142	/nfs/dbraw/zinc/37/81/42/557378142.db2.gz	IKGQRFWXNVPSIE-OXJNMPFZSA-N	-1	1	427.323	5.459	40	10		IKCBMM
COc1ccc(-c2[n-]n(-c3ccccc3)c(=O)c2C(C)=Nc2cccc(Cl)c2C)cc1	ZINC000017097740	557479709	/nfs/dbraw/zinc/47/97/09/557479709.db2.gz	ADDPETASICIADT-QJOMJCCJSA-N	-1	1	431.923	5.794	40	10		IKCBMM
COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCc1ccc(Cl)c(Cl)c1	ZINC000208638183	569261381	/nfs/dbraw/zinc/26/13/81/569261381.db2.gz	DOQQZMMCMBTWIG-PXNMLYILSA-N	-1	1	426.346	5.070	40	10		IKCBMM
COc1cc(C=C2SC(=S)[N-]C2=O)cc(Cl)c1OCc1ccccc1Cl	ZINC000016195803	556590154	/nfs/dbraw/zinc/59/01/54/556590154.db2.gz	NMYQXGXPQPSFCS-NVNXTCNLSA-N	-1	1	426.346	5.070	40	10		IKCBMM
O=C([O-])C(=Cc1ccc(N2CCCCC2)cc1)Sc1nc(-c2ccc(Cl)cc2)n[nH]1	ZINC000408635167	557076998	/nfs/dbraw/zinc/07/69/98/557076998.db2.gz	XMLXLYNMTOEYPU-XMHGGMMESA-N	-1	1	440.956	5.333	40	10		IKCBMM
Cc1cc(N2CCCC2)ccc1C=C(Sc1nc(-c2ccc(Cl)cc2)n[nH]1)C(=O)[O-]	ZINC000408632966	557081800	/nfs/dbraw/zinc/08/18/00/557081800.db2.gz	IFNPJCPWSDGXBV-CPNJWEJPSA-N	-1	1	440.956	5.252	40	10		IKCBMM
O=C1/C(=C\c2ccc([O-])c(Cl)c2)SC(=S)N1c1ccc(Br)cc1	ZINC000409333735	557113327	/nfs/dbraw/zinc/11/33/27/557113327.db2.gz	VKPYDLSCOKVFHD-RIYZIHGNSA-N	-1	1	426.744	5.214	40	10		IKCBMM
CCCc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C(C)=Nc1cccc(Br)c1	ZINC000103918873	557140431	/nfs/dbraw/zinc/14/04/31/557140431.db2.gz	PYBWPDQSGWJANT-UYRXBGFRSA-N	-1	1	443.301	5.246	40	10		IKCBMM
Cc1c(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c2ccccc2n1Cc1ccc(Cl)cc1	ZINC000409399862	557144151	/nfs/dbraw/zinc/14/41/51/557144151.db2.gz	OCEFQLGDWULTPT-HAHDFKILSA-N	-1	1	441.918	5.113	40	10		IKCBMM
COc1ccc(/C=C2/C=C(c3ccc(Cl)cc3)N(c3ccc(Cl)cc3[O-])C2=O)cc1	ZINC000408758241	557171977	/nfs/dbraw/zinc/17/19/77/557171977.db2.gz	HVZFGOWYPGYCOW-ATVHPVEESA-N	-1	1	438.310	6.179	40	10		IKCBMM
CCOc1cc(C=C2SC(=S)[N-]C2=O)cc(Cl)c1OCc1ccc(Cl)cc1	ZINC000408813299	557223629	/nfs/dbraw/zinc/22/36/29/557223629.db2.gz	QOGQDUGIODVBNJ-SXGWCWSVSA-N	-1	1	440.373	5.460	40	10		IKCBMM
CC1=CC(=NN=C2C(=O)Nc3ccccc3C2=O)C=CC1=NNc1ccc(C(=O)[O-])cc1	ZINC000104389031	557326317	/nfs/dbraw/zinc/32/63/17/557326317.db2.gz	RYASJVSJGCGYQA-MPCWFZQZSA-N	-1	1	427.420	6.483	40	10		IKCBMM
CC1=CC(=NN=C2C(=O)Nc3ccccc3C2=O)C=CC1=NNc1ccc(C(=O)[O-])cc1	ZINC000104389035	557326491	/nfs/dbraw/zinc/32/64/91/557326491.db2.gz	RYASJVSJGCGYQA-ZQZMJUSDSA-N	-1	1	427.420	6.483	40	10		IKCBMM
COc1ccc(-n2[n-]c(-c3ccccc3)c(C(C)=Nc3cccc4ccccc43)c2=O)cc1	ZINC000017098459	557481203	/nfs/dbraw/zinc/48/12/03/557481203.db2.gz	OCQHOZNLRMHIRI-XHPQRKPJSA-N	-1	1	433.511	5.985	40	10		IKCBMM
CC(=Nc1cccc(OC(F)(F)F)c1)c1c(=O)n(-c2ccccc2)[n-]c1-c1ccccc1	ZINC000017101257	557490180	/nfs/dbraw/zinc/49/01/80/557490180.db2.gz	JNKAGHNOWRNRNO-PGMHBOJBSA-N	-1	1	437.421	5.722	40	10		IKCBMM
COc1ccc(-c2[n-]n(-c3ccc(F)cc3)c(=O)c2C(C)=Nc2cccc(Cl)c2C)cc1	ZINC000020289120	557519472	/nfs/dbraw/zinc/51/94/72/557519472.db2.gz	SYJMZFXXWALBRG-KQWNVCNZSA-N	-1	1	449.913	5.933	40	10		IKCBMM
COc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1cccc(C)c1)N2	ZINC000058848889	557811838	/nfs/dbraw/zinc/81/18/38/557811838.db2.gz	UPTNECACPYUIRH-LZCXECNNSA-N	-1	1	446.572	5.631	40	10		IKCBMM
COc1cccc(C=C2SC(=S)[N-]C2=O)c1OCc1ccc(Cl)cc1Cl	ZINC000003624061	569455173	/nfs/dbraw/zinc/45/51/73/569455173.db2.gz	FHMOOGJAFONTAA-VIZOYTHASA-N	-1	1	426.346	5.070	40	10		IKCBMM
O=C1[N-]C(=S)S/C1=C\c1cc(Cl)c(OCc2ccc(Cl)cc2)c(Cl)c1	ZINC000408895022	556482261	/nfs/dbraw/zinc/48/22/61/556482261.db2.gz	KDQDGZNXKWJLJS-AUWJEWJLSA-N	-1	1	430.765	5.715	40	10		IKCBMM
O=C1[N-]C(=S)S/C1=C/c1cc(-c2ccccc2)n(-c2ccccc2)c1-c1ccccc1	ZINC000016492634	556612588	/nfs/dbraw/zinc/61/25/88/556612588.db2.gz	STQTUGFCNTYNLM-HAVVHWLPSA-N	-1	1	438.577	6.300	40	10		IKCBMM
O=C1[N-]C(=S)S/C1=C\c1ccc(OCc2ccc(Br)cc2)c(Cl)c1	ZINC000408530224	557030546	/nfs/dbraw/zinc/03/05/46/557030546.db2.gz	LLAFGDJSLJCEQL-NVNXTCNLSA-N	-1	1	440.771	5.170	40	10		IKCBMM
O=C1[N-]C(=S)S/C1=C\c1ccc(OCc2ccccc2Cl)c(Br)c1	ZINC000409339790	557117625	/nfs/dbraw/zinc/11/76/25/557117625.db2.gz	YMBBWOJYYZNCFR-NVNXTCNLSA-N	-1	1	440.771	5.170	40	10		IKCBMM
CCCc1[n-]n(-c2ccc(OC)cc2)c(=O)c1C(C)=Nc1cccc(Br)c1	ZINC000103918860	557140229	/nfs/dbraw/zinc/14/02/29/557140229.db2.gz	XFUXAFSDGOTYIC-ZHZULCJRSA-N	-1	1	428.330	5.347	40	10		IKCBMM
CCCc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C(C)=Nc1cccc(OC(F)(F)F)c1	ZINC000103919322	557140300	/nfs/dbraw/zinc/14/03/00/557140300.db2.gz	FYIVPRYWDAIGBE-UYRXBGFRSA-N	-1	1	448.401	5.382	40	10		IKCBMM
O=C1[N-]C(=S)S/C1=C/c1cn(CCSc2ccc(Cl)cc2)c2ccccc12	ZINC000408768597	557193257	/nfs/dbraw/zinc/19/32/57/557193257.db2.gz	YTWVJYMAUYKNHP-WOJGMQOQSA-N	-1	1	431.007	5.576	40	10		IKCBMM
COc1cc(C=C2SC(=S)[N-]C2=O)cc(Cl)c1OCc1ccc(Cl)cc1	ZINC000408813383	557223580	/nfs/dbraw/zinc/22/35/80/557223580.db2.gz	QSUKSCNSRPWUGD-NVNXTCNLSA-N	-1	1	426.346	5.070	40	10		IKCBMM
CC(=Nc1ccccc1-c1ccccc1)c1c(=O)n(-c2ccc(F)cc2)[n-]c1-c1ccccc1	ZINC000019645946	557504923	/nfs/dbraw/zinc/50/49/23/557504923.db2.gz	SLNHBPUVKBGVMP-OOAXWGSJSA-N	-1	1	447.513	6.630	40	10		IKCBMM
CC(=Nc1cccc2ccccc21)c1c(=O)n(-c2ccc([N+](=O)[O-])cc2)[n-]c1-c1ccccc1	ZINC000019647154	557505373	/nfs/dbraw/zinc/50/53/73/557505373.db2.gz	RCLHKMNUEFDHQZ-BWAHOGKJSA-N	-1	1	448.482	5.885	40	10		IKCBMM
CC(=Nc1ccc(Cl)c(Cl)c1)c1c(=O)n(-c2ccc(F)cc2)[n-]c1-c1ccccc1	ZINC000019631146	557506767	/nfs/dbraw/zinc/50/67/67/557506767.db2.gz	FVIDOPMGVAPCMW-STZFKDTASA-N	-1	1	440.305	6.270	40	10		IKCBMM
O=C1/C(=C/c2ccc([O-])c(Br)c2)SC(=S)N1c1ccc(Cl)cc1	ZINC000068266973	569250019	/nfs/dbraw/zinc/25/00/19/569250019.db2.gz	RLDGTBLMSZVZNE-ZSOIEALJSA-N	-1	1	426.744	5.214	40	10		IKCBMM
Cc1c(C)n(-c2cc([N-]S(=O)(=O)c3ccccc3)c3ccccc3c2O)c2ccccc12	ZINC000016807688	556644487	/nfs/dbraw/zinc/64/44/87/556644487.db2.gz	WNUUOKLMCYNYQG-UHFFFAOYSA-N	-1	1	442.540	5.907	40	10		IKCBMM
Cc1cc(C=C2SC(=O)[N-]C2=O)c(C)n1-c1ccc(OCc2ccc(Cl)cc2)cc1	ZINC000408806864	556859155	/nfs/dbraw/zinc/85/91/55/556859155.db2.gz	CAWQOLGSBVXPNL-MTJSOVHGSA-N	-1	1	438.936	5.650	40	10		IKCBMM
Cc1n[nH]c(SC(=Cc2cc(C)n(-c3ccc(-c4ccccc4)cc3)c2C)C(=O)[O-])n1	ZINC000409194777	556993441	/nfs/dbraw/zinc/99/34/41/556993441.db2.gz	RBNUFNTXDYCSIZ-HMAPJEAMSA-N	-1	1	430.533	5.405	40	10		IKCBMM
Cc1nc(SC(=Cc2cc(C)n(-c3ccc(-c4ccccc4)cc3)c2C)C(=O)[O-])n[nH]1	ZINC000409194777	556993445	/nfs/dbraw/zinc/99/34/45/556993445.db2.gz	RBNUFNTXDYCSIZ-HMAPJEAMSA-N	-1	1	430.533	5.405	40	10		IKCBMM
O=C1/C(=C/c2ccc([O-])c(Br)c2)SC(=S)N1c1cccc2ccccc21	ZINC000409335640	557113749	/nfs/dbraw/zinc/11/37/49/557113749.db2.gz	XXYRQZPNSQBQSY-WQRHYEAKSA-N	-1	1	442.359	5.714	40	10		IKCBMM
CCCc1[n-]n(-c2ccc(OC)cc2)c(=O)c1C(C)=Nc1cccc(OC(F)(F)F)c1	ZINC000103919314	557140409	/nfs/dbraw/zinc/14/04/09/557140409.db2.gz	WPEXCHNQFZJVNB-ZHZULCJRSA-N	-1	1	433.430	5.483	40	10		IKCBMM
CCCCOC(=O)c1ccc(-n2c(C)cc(-c3nc4sc(C)c(C)c4c(=O)[n-]3)c2C)cc1	ZINC000408735472	557142661	/nfs/dbraw/zinc/14/26/61/557142661.db2.gz	SKVXWIJIUDDWCW-UHFFFAOYSA-N	-1	1	449.576	6.045	40	10		IKCBMM
Cc1c(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c2ccccc2n1Cc1ccccc1Cl	ZINC000409400900	557143234	/nfs/dbraw/zinc/14/32/34/557143234.db2.gz	UXNMCXMMASCZGM-JCMHNJIXSA-N	-1	1	441.918	5.113	40	10		IKCBMM
Cc1cc(C=C2SC(=O)[N-]C2=O)c(C)n1-c1ccc(Br)c2ccccc21	ZINC000106693922	557156027	/nfs/dbraw/zinc/15/60/27/557156027.db2.gz	ONEKEPLIPTWGID-ZDLGFXPLSA-N	-1	1	427.323	5.334	40	10		IKCBMM
[O-]c1ccc(Br)cc1[C@@H]1Oc2ccccc2[C@H]2CC(c3cccs3)=NN21	ZINC000013616587	557378131	/nfs/dbraw/zinc/37/81/31/557378131.db2.gz	IKGQRFWXNVPSIE-UZLBHIALSA-N	-1	1	427.323	5.459	40	10		IKCBMM
Cc1ccc(COc2ccc3ccccc3c2/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1	ZINC000034887788	569260095	/nfs/dbraw/zinc/26/00/95/569260095.db2.gz	MVYPVUVAHHPUJW-UQQQWYQISA-N	-1	1	434.495	5.189	40	10		IKCBMM