smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc(-n2nc3c(n2)/C(=N/O)CC/C3=N\O)cc1	ZINC000013122728	357029423	/nfs/dbraw/zinc/02/94/23/357029423.db2.gz	INGYIBGIPWINEO-OTYYAQKOSA-N	0	2	271.280	1.726	40	30		CDEBLN
C=CCN1C(=O)N/C(=C/c2cc([N+](=O)[O-])ccc2O)C1=O	ZINC000409130212	363919029	/nfs/dbraw/zinc/91/90/29/363919029.db2.gz	MCXKOXNKJRECGY-JXMROGBWSA-N	0	2	289.247	1.379	40	30		CDEBLN
CC1=NN(c2ccccc2)C(=O)C1C=NC(N)=S	ZINC000408723549	260029012	/nfs/dbraw/zinc/02/90/12/260029012.db2.gz	ZKRAIGIBCIHVFR-UHFFFAOYSA-N	0	2	260.322	1.549	40	30		CDEBLN
Cc1[nH][nH]c(=O)c1[C@H](c1cccs1)C(C#N)C#N	ZINC000104815698	186026006	/nfs/dbraw/zinc/02/60/06/186026006.db2.gz	VXCYKCCMEOGCCC-MNOVXSKESA-N	0	2	258.306	1.617	40	30		CDEBLN
C/N=C1/S/C(=C/c2cc([N+](=O)[O-])ccc2O)C(=O)N1C	ZINC000408930435	363700395	/nfs/dbraw/zinc/70/03/95/363700395.db2.gz	XANPUMRNDZPBPE-DWYCGCGSSA-N	0	2	293.304	1.832	40	30		CDEBLN
Cc1cc(=O)[nH]c(NN=Cc2cc([N+](=O)[O-])ccc2O)n1	ZINC000058992161	301068175	/nfs/dbraw/zinc/06/81/75/301068175.db2.gz	YUNDSBNOLHOGKA-MLPAPPSSSA-N	0	2	289.251	1.138	40	30		CDEBLN
CO/N=C1\c2sccc2[C@@H](NC(=O)C(F)(F)F)[C@@H]1O	ZINC000038807303	356966336	/nfs/dbraw/zinc/96/63/36/356966336.db2.gz	AIOAAHDGQGMRHM-MSRXKCSFSA-N	0	2	294.254	1.193	40	30		CDEBLN
COc1cc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)ccc1OCC#N	ZINC000408983757	363778922	/nfs/dbraw/zinc/77/89/22/363778922.db2.gz	CGMNYVSZHQZUCO-SKDRFNHKSA-N	0	2	294.332	1.386	40	30		CDEBLN
Cc1cc(Br)cc2c1NC(=O)/C2=N/O	ZINC000004737930	301070291	/nfs/dbraw/zinc/07/02/91/301070291.db2.gz	GLLVNVSEYYZYNK-UHFFFAOYSA-N	0	2	255.071	1.888	40	30		CDEBLN
N#C[C@@H]1C(=O)NC(=S)N[C@H]1c1ccc2c(c1)CCC2	ZINC000017124984	356454677	/nfs/dbraw/zinc/45/46/77/356454677.db2.gz	FHKACPDLPRVAKK-RYUDHWBXSA-N	0	2	271.345	1.360	40	30		CDEBLN
COc1cc(C(=O)/C(C)=N/O)cc(OC)c1OC	ZINC000017430585	356460377	/nfs/dbraw/zinc/46/03/77/356460377.db2.gz	GDDFFGKJUWENRF-NTUHNPAUSA-N	0	2	253.254	1.745	40	30		CDEBLN
O/N=C/c1nnc2sc(-c3ccccc3/C=N/O)nn12	ZINC000041127181	361787713	/nfs/dbraw/zinc/78/77/13/361787713.db2.gz	DXYUXRMXBPDMGO-BYDSPXIWSA-N	0	2	288.292	1.469	40	30		CDEBLN
C=CCN1C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2O)C1=O	ZINC000409142486	363931613	/nfs/dbraw/zinc/93/16/13/363931613.db2.gz	LOWSVZSZOZZEMQ-VQHVLOKHSA-N	0	2	289.247	1.379	40	30		CDEBLN
Cc1ccc(C(=O)C[C@H](C(=O)[O-])n2cc[nH+]c2)cc1	ZINC000006199271	170182103	/nfs/dbraw/zinc/18/21/03/170182103.db2.gz	CCRABWFPDVZZEN-GFCCVEGCSA-O	0	2	259.285	1.509	40	30		CDEBLN
Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1CC#N	ZINC000014607935	391217690	/nfs/dbraw/zinc/21/76/90/391217690.db2.gz	JUDDMFBREOLZDL-UHFFFAOYSA-N	0	2	253.265	1.829	40	30		CDEBLN
O=[N+]([O-])c1cc([N+](=O)[O-])c(/C=N\O)cc1/C=N\O	ZINC000004701213	304801180	/nfs/dbraw/zinc/80/11/80/304801180.db2.gz	MIVQDXLJUZCALX-UIYSNZQUSA-N	0	2	254.158	1.119	40	30		CDEBLN
O=[N+]([O-])C(c1cccc(Br)c1)=[N+]([O-])O	ZINC000095116279	1174495315	/nfs/dbraw/zinc/49/53/15/1174495315.db2.gz	UXVJJIVFFLKSGK-UHFFFAOYSA-N	0	2	261.031	1.372	40	30		CDEBLN
CCS(=O)(=O)[C@@H](C)/C(=N/O)c1ccc(OC)cc1	ZINC000096524545	390538914	/nfs/dbraw/zinc/53/89/14/390538914.db2.gz	ILQAWGKQBLQGMJ-LZTQFINJSA-N	0	2	271.338	1.697	40	30		CDEBLN
C=CCNC(=O)CSc1nc(O)c([C@H](C)CC)c(=O)[nH]1	ZINC000013453839	366468206	/nfs/dbraw/zinc/46/82/06/366468206.db2.gz	QSBGTECOVKMGPE-MRVPVSSYSA-N	0	2	297.380	1.383	40	30		CDEBLN
CC(=O)C1C(=O)N[C@H](CSCc2ccccc2)C1=O	ZINC000104097452	358945769	/nfs/dbraw/zinc/94/57/69/358945769.db2.gz	JERUGPDDBUZQOV-LLVKDONJSA-N	0	2	277.345	1.819	40	30		CDEBLN
CCNC(=S)N=NCc1cc([N+](=O)[O-])ccc1O	ZINC000001968921	364508805	/nfs/dbraw/zinc/50/88/05/364508805.db2.gz	RBMLXWGQAMURNK-WUXMJOGZSA-N	0	2	268.298	1.530	40	30		CDEBLN
CCNC(=S)NN=Cc1cc([N+](=O)[O-])ccc1O	ZINC000001968921	364508811	/nfs/dbraw/zinc/50/88/11/364508811.db2.gz	RBMLXWGQAMURNK-WUXMJOGZSA-N	0	2	268.298	1.530	40	30		CDEBLN
COc1ccc(/C(=N\O)[C@@H](C)S(C)(=O)=O)cc1	ZINC000096524506	390538974	/nfs/dbraw/zinc/53/89/74/390538974.db2.gz	ADGDBWXLOYRQEL-RWKJSZNZSA-N	0	2	257.311	1.307	40	30		CDEBLN
COc1cc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)ccc1OCC#N	ZINC000408983754	363778626	/nfs/dbraw/zinc/77/86/26/363778626.db2.gz	CGMNYVSZHQZUCO-CABZTGNLSA-N	0	2	294.332	1.386	40	30		CDEBLN
O=C(CC[C@H]1CCCO1)NS(=O)(=O)c1cccnc1	ZINC000048533037	390411039	/nfs/dbraw/zinc/41/10/39/390411039.db2.gz	DERMLFMICVSTTF-SNVBAGLBSA-N	0	2	284.337	1.686	40	30		CDEBLN
Cc1nnc(C)n1/N=C/c1cc([N+](=O)[O-])ccc1O	ZINC000036624046	302809208	/nfs/dbraw/zinc/80/92/08/302809208.db2.gz	XXFSCCZXCQLAFY-WUXMJOGZSA-N	0	2	261.241	1.391	40	30		CDEBLN
CC(=O)OCC[C@H]1S/C(=N/N=C/c2ccco2)NC1=O	ZINC000016805880	356447296	/nfs/dbraw/zinc/44/72/96/356447296.db2.gz	MQTYYAXHNRKJDD-SRMXYGTFSA-N	0	2	295.320	1.154	40	30		CDEBLN
CC(C)(C)c1nnc(NN=Cc2ccco2)[nH]c1=O	ZINC000026442252	370562304	/nfs/dbraw/zinc/56/23/04/370562304.db2.gz	GISSVDMASDPCCJ-NTUHNPAUSA-N	0	2	261.285	1.501	40	30		CDEBLN
O=[N+]([O-])C[C@H](O)C(F)(F)C(F)(F)C(F)(F)F	ZINC000104167647	185915731	/nfs/dbraw/zinc/91/57/31/185915731.db2.gz	ZXFRDGBMIGOQJL-REOHCLBHSA-N	0	2	259.077	1.457	40	30		CDEBLN
N#C[C@@H]1CN(c2ccc(Br)cc2)CC1=O	ZINC000072206692	390615447	/nfs/dbraw/zinc/61/54/47/390615447.db2.gz	UCPRGBBVTRLDQL-MRVPVSSYSA-N	0	2	265.110	1.978	40	30		CDEBLN
N#CC1CN(c2ccc(Br)cc2)CC1=O	ZINC000072206692	390615449	/nfs/dbraw/zinc/61/54/49/390615449.db2.gz	UCPRGBBVTRLDQL-MRVPVSSYSA-N	0	2	265.110	1.978	40	30		CDEBLN
CCCCNC(O)=NS(=O)(=O)c1ccc2c(c1)CCO2	ZINC000040116178	260135784	/nfs/dbraw/zinc/13/57/84/260135784.db2.gz	VDXJFJZNNRDXLU-UHFFFAOYSA-N	0	2	298.364	1.614	40	30		CDEBLN
CCOC(=O)C[C@H](C#N)c1nc(OC)ccc1[N+](=O)[O-]	ZINC000095917974	185031100	/nfs/dbraw/zinc/03/11/00/185031100.db2.gz	YWPYBMGCRDOPCT-MRVPVSSYSA-N	0	2	279.252	1.559	40	30		CDEBLN
CCOC(=O)CC(C#N)c1nc(OC)ccc1[N+](=O)[O-]	ZINC000095917974	185031102	/nfs/dbraw/zinc/03/11/02/185031102.db2.gz	YWPYBMGCRDOPCT-MRVPVSSYSA-N	0	2	279.252	1.559	40	30		CDEBLN
O=C(C=Cc1ccccc1)CCc1c(O)[nH]c(=O)[nH]c1=O	ZINC000001631866	355943123	/nfs/dbraw/zinc/94/31/23/355943123.db2.gz	MOWHELJQHRTZST-VOTSOKGWSA-N	0	2	286.287	1.031	40	30		CDEBLN
CCCCC1=C([O-])C(=N[NH+]=C(N)N)c2ccccc2C1=O	ZINC000017139917	356454767	/nfs/dbraw/zinc/45/47/67/356454767.db2.gz	VEHFVWUDURPLTH-PDGQHHTCSA-N	0	2	286.335	1.863	40	30		CDEBLN
N#C[C@H]1C(=O)NC(=S)N[C@@H]1CCc1ccccc1	ZINC000008381156	170334043	/nfs/dbraw/zinc/33/40/43/170334043.db2.gz	JCVSCRGGTXNZCZ-GHMZBOCLSA-N	0	2	259.334	1.132	40	30		CDEBLN
O=C(CCc1cscn1)NS(=O)(=O)c1cccnc1	ZINC000078701079	390946312	/nfs/dbraw/zinc/94/63/12/390946312.db2.gz	VWLOYBWTUCULLJ-UHFFFAOYSA-N	0	2	297.361	1.816	40	30		CDEBLN
COc1cc(C#N)c(Br)c(C#N)c1O	ZINC000218295268	365371161	/nfs/dbraw/zinc/37/11/61/365371161.db2.gz	ZOJFZWPABDJWFA-UHFFFAOYSA-N	0	2	253.055	1.907	40	30		CDEBLN
CC(C)c1ccc([C@@H]2NC(=S)NC(=O)[C@@H]2C#N)cc1	ZINC000017124961	390222356	/nfs/dbraw/zinc/22/23/56/390222356.db2.gz	HDJQVXQFMHSCQJ-NEPJUHHUSA-N	0	2	273.361	1.995	40	30		CDEBLN
N#Cc1c(O)c2c(c(O)c1C#N)C(=O)c1ccccc1C2=O	ZINC000004538739	303177755	/nfs/dbraw/zinc/17/77/55/303177755.db2.gz	XZPHNGYVABZCEK-UHFFFAOYSA-N	0	2	290.234	1.617	40	30		CDEBLN
C=CCc1c(O)[nH]c(=O)n(C2CCCCC2)c1=O	ZINC000002040226	342468327	/nfs/dbraw/zinc/46/83/27/342468327.db2.gz	SVSSSJKOKJHAFF-SNVBAGLBSA-N	0	2	250.298	1.590	40	30		CDEBLN
C=CCc1c(O)n(C2CCCCC2)c(=O)[nH]c1=O	ZINC000002040226	342468328	/nfs/dbraw/zinc/46/83/28/342468328.db2.gz	SVSSSJKOKJHAFF-SNVBAGLBSA-N	0	2	250.298	1.590	40	30		CDEBLN
N#Cc1ccc(Sc2nc(O)cc(=O)[nH]2)c([N+](=O)[O-])c1	ZINC000016384405	373089356	/nfs/dbraw/zinc/08/93/56/373089356.db2.gz	PQOLKZFAOAUXIK-UHFFFAOYSA-N	0	2	290.260	1.407	40	30		CDEBLN
Cc1cc(C)c([N+](=O)[O-])cc1C([N+](=O)[O-])=[N+]([O-])O	ZINC000097965990	301206323	/nfs/dbraw/zinc/20/63/23/301206323.db2.gz	KJGCLFBCRYVVKN-UHFFFAOYSA-N	0	2	255.186	1.134	40	30		CDEBLN
N#C[C@H]1C(=O)NC(=S)N[C@H]1c1ccc2c(c1)CCC2	ZINC000017124989	356454563	/nfs/dbraw/zinc/45/45/63/356454563.db2.gz	FHKACPDLPRVAKK-NEPJUHHUSA-N	0	2	271.345	1.360	40	30		CDEBLN
C=CCc1c(O)nc(SCC(=O)N(CC)CC)[nH]c1=O	ZINC000013453933	391182004	/nfs/dbraw/zinc/18/20/04/391182004.db2.gz	DQNGPDOOUOVZIF-UHFFFAOYSA-N	0	2	297.380	1.165	40	30		CDEBLN
Cc1[nH][nH]c(=O)c1[C@@H](c1cccs1)C(C#N)C#N	ZINC000104815684	186025479	/nfs/dbraw/zinc/02/54/79/186025479.db2.gz	VXCYKCCMEOGCCC-WDEREUQCSA-N	0	2	258.306	1.617	40	30		CDEBLN
N#C[C@@H]1C(=O)NC(=S)[C@@H](C(N)=S)[C@H]1c1ccccc1	ZINC000238923597	393327677	/nfs/dbraw/zinc/32/76/77/393327677.db2.gz	PABMVGMUHVRABR-LPEHRKFASA-N	0	2	289.385	1.269	40	30		CDEBLN
Cc1ccc(NN=C2C(=O)NC(=O)NC2=O)cc1C	ZINC000058899939	375834059	/nfs/dbraw/zinc/83/40/59/375834059.db2.gz	FJWYRRNYACOAHE-UHFFFAOYSA-N	0	2	260.253	1.278	40	30		CDEBLN
CCS(=O)(=O)[C@@H](C)/C(=N/O)c1ccc(N)cc1	ZINC000096524519	390538895	/nfs/dbraw/zinc/53/88/95/390538895.db2.gz	RCQFLYWRUQERSM-WBGQNJONSA-N	0	2	256.327	1.270	40	30		CDEBLN
C/N=C1/NC(=O)C(CC(=O)Nc2cc(C)ccc2C)S1	ZINC000004980137	170048481	/nfs/dbraw/zinc/04/84/81/170048481.db2.gz	VWQRYLBEKYETMZ-LLVKDONJSA-N	0	2	291.376	1.849	40	30		CDEBLN
C/N=C1/NC(=O)[C@@H](CC(=O)Nc2cc(C)ccc2C)S1	ZINC000004980137	170048483	/nfs/dbraw/zinc/04/84/83/170048483.db2.gz	VWQRYLBEKYETMZ-LLVKDONJSA-N	0	2	291.376	1.849	40	30		CDEBLN
COc1ccc(O)c(C=N[C@H](Cc2c[nH+]c[nH]2)C(=O)[O-])c1	ZINC000019118055	356475746	/nfs/dbraw/zinc/47/57/46/356475746.db2.gz	HIPIWNVHNVOURY-VOMFFSSUSA-N	0	2	289.291	1.239	40	30		CDEBLN
COc1ccc(O)c(C=N[C@H](Cc2c[nH]c[nH+]2)C(=O)[O-])c1	ZINC000019118055	356475749	/nfs/dbraw/zinc/47/57/49/356475749.db2.gz	HIPIWNVHNVOURY-VOMFFSSUSA-N	0	2	289.291	1.239	40	30		CDEBLN
N#CCOc1ccc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1	ZINC000408983341	363780648	/nfs/dbraw/zinc/78/06/48/363780648.db2.gz	BBPNOBUHTDVOBJ-MNOVXSKESA-N	0	2	264.306	1.377	40	30		CDEBLN
CCCCCCCc1c(O)nc(SCC(N)=O)[nH]c1=O	ZINC000002475351	355970861	/nfs/dbraw/zinc/97/08/61/355970861.db2.gz	WSIZZCBVBBBJSE-UHFFFAOYSA-N	0	2	299.396	1.566	40	30		CDEBLN
C/N=C1/NC(=O)C(CC(=O)Nc2cc(C)ccc2C)S1	ZINC000004980138	170048576	/nfs/dbraw/zinc/04/85/76/170048576.db2.gz	VWQRYLBEKYETMZ-NSHDSACASA-N	0	2	291.376	1.849	40	30		CDEBLN
C/N=C1/NC(=O)[C@H](CC(=O)Nc2cc(C)ccc2C)S1	ZINC000004980138	170048577	/nfs/dbraw/zinc/04/85/77/170048577.db2.gz	VWQRYLBEKYETMZ-NSHDSACASA-N	0	2	291.376	1.849	40	30		CDEBLN
CC(C)c1ccc([C@H]2NC(=S)NC(=O)[C@H]2C#N)cc1	ZINC000017124969	390222003	/nfs/dbraw/zinc/22/20/03/390222003.db2.gz	HDJQVXQFMHSCQJ-NWDGAFQWSA-N	0	2	273.361	1.995	40	30		CDEBLN
COCCN(CCC#N)C(=O)c1c(O)cc(F)cc1F	ZINC000081716773	362216953	/nfs/dbraw/zinc/21/69/53/362216953.db2.gz	PMEPVQGWXWRBCQ-UHFFFAOYSA-N	0	2	284.262	1.673	40	30		CDEBLN
COc1cc(C(=O)/C(C)=N\O)cc([N+](=O)[O-])c1OC	ZINC000016969865	356450104	/nfs/dbraw/zinc/45/01/04/356450104.db2.gz	GPXQMGFDQYHTSP-SDQBBNPISA-N	0	2	268.225	1.645	40	30		CDEBLN
N#Cc1c(N)[nH]c2nc(=O)[nH]c(=O)c-2c1-c1ccccc1	ZINC000014001440	303177215	/nfs/dbraw/zinc/17/72/15/303177215.db2.gz	GUEPOCFEZOOLIR-UHFFFAOYSA-N	0	2	279.259	1.145	40	30		CDEBLN
Cc1ccc(-c2c(C#N)c(N)[nH]c3nc(=O)[nH]c(=O)c2-3)cc1	ZINC000014001434	358828565	/nfs/dbraw/zinc/82/85/65/358828565.db2.gz	KCEDQTGAMWKUSB-UHFFFAOYSA-N	0	2	293.286	1.453	40	30		CDEBLN
CCOC(=O)C1=C2SCCN2C(=O)[C@H](C#N)C1(C)C	ZINC000000792104	359053591	/nfs/dbraw/zinc/05/35/91/359053591.db2.gz	SVZVBCZZTOZLJH-QMMMGPOBSA-N	0	2	280.349	1.516	40	30		CDEBLN
CCOC(=O)C1=C2SCCN2C(=O)C(C#N)C1(C)C	ZINC000000792104	359053601	/nfs/dbraw/zinc/05/36/01/359053601.db2.gz	SVZVBCZZTOZLJH-QMMMGPOBSA-N	0	2	280.349	1.516	40	30		CDEBLN
COc1cc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)ccc1OCC#N	ZINC000408983755	363778581	/nfs/dbraw/zinc/77/85/81/363778581.db2.gz	CGMNYVSZHQZUCO-JOYOIKCWSA-N	0	2	294.332	1.386	40	30		CDEBLN
CC[C@H](/C(=N/O)c1ccc(OC)cc1)S(C)(=O)=O	ZINC000096524586	390538991	/nfs/dbraw/zinc/53/89/91/390538991.db2.gz	DTTMXCVBRXDORZ-GXZRWPEMSA-N	0	2	271.338	1.697	40	30		CDEBLN
Cc1c(I)c[nH]c(=O)c1C#N	ZINC000075629382	300971892	/nfs/dbraw/zinc/97/18/92/300971892.db2.gz	JXJWUDGTXHXEOT-UHFFFAOYSA-N	0	2	260.034	1.160	40	30		CDEBLN
CCCNC(O)=NS(=O)(=O)c1ccc(C)c(C)c1	ZINC000062710896	391014136	/nfs/dbraw/zinc/01/41/36/391014136.db2.gz	KBYRGCIKGYNXJC-UHFFFAOYSA-N	0	2	270.354	1.906	40	30		CDEBLN
COc1ccc(/C(=N\O)[C@H](C)S(C)(=O)=O)cc1	ZINC000096524505	390538609	/nfs/dbraw/zinc/53/86/09/390538609.db2.gz	ADGDBWXLOYRQEL-WYNUBKAASA-N	0	2	257.311	1.307	40	30		CDEBLN
Oc1c(Cl)cc(CN=Nc2nn[nH]n2)cc1Cl	ZINC000100949466	364273572	/nfs/dbraw/zinc/27/35/72/364273572.db2.gz	VOOFZGBSPCBRAT-QDEBKDIKSA-N	0	2	273.083	1.658	40	30		CDEBLN
COC(=O)[C@](O)(/C(=N/O)c1ccccc1)c1ccccc1	ZINC000016952362	356449685	/nfs/dbraw/zinc/44/96/85/356449685.db2.gz	COQNLDZPDMCGFU-WECAROLCSA-N	0	2	285.299	1.926	40	30		CDEBLN
CCNC(=O)/C(=N/O)P(=O)(OCC)OCC	ZINC000100203822	364109826	/nfs/dbraw/zinc/10/98/26/364109826.db2.gz	NCBHUYFBBUTUOY-NTMALXAHSA-N	0	2	252.207	1.176	40	30		CDEBLN
CCCCNC(O)=NS(=O)(=O)c1cccc(C#N)c1	ZINC000040116190	260136101	/nfs/dbraw/zinc/13/61/01/260136101.db2.gz	CGDQPXXRSQPMOZ-UHFFFAOYSA-N	0	2	281.337	1.551	40	30		CDEBLN
CCOC(=O)c1ccccc1N=NC1C(=O)NN=C1C	ZINC000005462071	341997965	/nfs/dbraw/zinc/99/79/65/341997965.db2.gz	XDFIPBDHKVPZEJ-UHFFFAOYSA-N	0	2	274.280	1.137	40	30		CDEBLN
CCOC(=O)c1ccccc1N=Nc1c(C)[nH][nH]c1=O	ZINC000005462071	341997966	/nfs/dbraw/zinc/99/79/66/341997966.db2.gz	XDFIPBDHKVPZEJ-UHFFFAOYSA-N	0	2	274.280	1.137	40	30		CDEBLN
COC(=O)[C@@](O)(/C(=N/O)c1ccccc1)c1ccccc1	ZINC000017175301	356455787	/nfs/dbraw/zinc/45/57/87/356455787.db2.gz	COQNLDZPDMCGFU-WUVIJCSQSA-N	0	2	285.299	1.926	40	30		CDEBLN
N#CCOc1ccc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)cc1	ZINC000408983342	363780695	/nfs/dbraw/zinc/78/06/95/363780695.db2.gz	BBPNOBUHTDVOBJ-QWRGUYRKSA-N	0	2	264.306	1.377	40	30		CDEBLN
CCOC(=O)c1c(C)c2c(n1C)CCC(C#N)=C2O	ZINC000005218128	276296608	/nfs/dbraw/zinc/29/66/08/276296608.db2.gz	RQCQGQBBOKCJIK-SECBINFHSA-N	0	2	260.293	1.779	40	30		CDEBLN
N#Cc1ccc(Cn2cc[nH+]c2)n1Cc1ccc(C(=O)[O-])o1	ZINC000078404681	177338574	/nfs/dbraw/zinc/33/85/74/177338574.db2.gz	YFTBKADWMYXUGS-UHFFFAOYSA-N	0	2	296.286	1.944	40	30		CDEBLN
C[N@H+](CCC(=O)[O-])Cc1ccc2c(c1/C=N/O)OCO2	ZINC000095470425	358693964	/nfs/dbraw/zinc/69/39/64/358693964.db2.gz	SALRIKPVYBGPPF-MKMNVTDBSA-N	0	2	280.280	1.130	40	30		CDEBLN
C[N@@H+](CCC(=O)[O-])Cc1ccc2c(c1/C=N/O)OCO2	ZINC000095470425	358693966	/nfs/dbraw/zinc/69/39/66/358693966.db2.gz	SALRIKPVYBGPPF-MKMNVTDBSA-N	0	2	280.280	1.130	40	30		CDEBLN
CC(C)c1ccc([C@@H]2NC(=S)NC(=O)[C@H]2C#N)cc1	ZINC000017124966	390222343	/nfs/dbraw/zinc/22/23/43/390222343.db2.gz	HDJQVXQFMHSCQJ-RYUDHWBXSA-N	0	2	273.361	1.995	40	30		CDEBLN
O=C1c2ccccc2SC1=Cc1c(O)[nH]c(=O)[nH]c1=O	ZINC000003098597	375538618	/nfs/dbraw/zinc/53/86/18/375538618.db2.gz	AYYWSMQOAFCLGA-UITAMQMPSA-N	0	2	288.284	1.098	40	30		CDEBLN
CC(=O)C1C(=O)N[C@@H](CSCc2ccccc2)C1=O	ZINC000008637318	170343587	/nfs/dbraw/zinc/34/35/87/170343587.db2.gz	JERUGPDDBUZQOV-NSHDSACASA-N	0	2	277.345	1.819	40	30		CDEBLN
COC(=O)[C@](O)(/C(=N\O)c1ccccc1)c1ccccc1	ZINC000104268152	291968112	/nfs/dbraw/zinc/96/81/12/291968112.db2.gz	COQNLDZPDMCGFU-DXFLKOCDSA-N	0	2	285.299	1.926	40	30		CDEBLN
Cc1[nH][nH]c(=O)c1[C@@H](c1cccs1)C(C#N)C#N	ZINC000104815687	186025912	/nfs/dbraw/zinc/02/59/12/186025912.db2.gz	VXCYKCCMEOGCCC-GHMZBOCLSA-N	0	2	258.306	1.617	40	30		CDEBLN
COc1cc(C(=O)/C(C)=N\O)cc(OC)c1OC	ZINC000104095729	358945873	/nfs/dbraw/zinc/94/58/73/358945873.db2.gz	GDDFFGKJUWENRF-QPEQYQDCSA-N	0	2	253.254	1.745	40	30		CDEBLN
N#CCOc1ccc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)cc1	ZINC000408983344	363781061	/nfs/dbraw/zinc/78/10/61/363781061.db2.gz	BBPNOBUHTDVOBJ-WDEREUQCSA-N	0	2	264.306	1.377	40	30		CDEBLN
CCOC(=O)C1=CN(C)C=C(Br)C1C#N	ZINC000004934649	170042348	/nfs/dbraw/zinc/04/23/48/170042348.db2.gz	PWARVYQJRUOAOY-SSDOTTSWSA-N	0	2	271.114	1.755	40	30		CDEBLN
N#C[C@@H]1C(=O)NC(=S)N[C@@H]1c1ccc2c(c1)CCC2	ZINC000017124986	356454778	/nfs/dbraw/zinc/45/47/78/356454778.db2.gz	FHKACPDLPRVAKK-NWDGAFQWSA-N	0	2	271.345	1.360	40	30		CDEBLN
C=CCNc1nnc(Cc2ccc(F)cc2)c(=O)[nH]1	ZINC000013115386	374648046	/nfs/dbraw/zinc/64/80/46/374648046.db2.gz	ARCICKILUPONRD-UHFFFAOYSA-N	0	2	260.272	1.493	40	30		CDEBLN
O=[N+]([O-])C[C@@H](O)C(F)(F)C(F)(F)C(F)(F)F	ZINC000104167651	358949027	/nfs/dbraw/zinc/94/90/27/358949027.db2.gz	ZXFRDGBMIGOQJL-UWTATZPHSA-N	0	2	259.077	1.457	40	30		CDEBLN
N#C[C@H]1C(=O)NC(=S)N[C@H]1CCc1ccccc1	ZINC000008381158	170334094	/nfs/dbraw/zinc/33/40/94/170334094.db2.gz	JCVSCRGGTXNZCZ-MNOVXSKESA-N	0	2	259.334	1.132	40	30		CDEBLN
C/N=C1\S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C(=O)N1C	ZINC000408904576	277756925	/nfs/dbraw/zinc/75/69/25/277756925.db2.gz	LQOZIDICJPJDQR-IEMYJEBPSA-N	0	2	293.304	1.832	40	30		CDEBLN
O=c1[nH]c(N=Cc2cccc([N+](=O)[O-])c2)nc2[nH]cnc21	ZINC000016399745	356438382	/nfs/dbraw/zinc/43/83/82/356438382.db2.gz	QKOYAJUMZMNFDU-WLRTZDKTSA-N	0	2	284.235	1.305	40	30		CDEBLN
Cc1ccc(S(=O)(=O)N=C(O)N2N=CC[C@@H]2C)cc1	ZINC000005781568	170140018	/nfs/dbraw/zinc/14/00/18/170140018.db2.gz	OUUYOZGHNAGYNC-JTQLQIEISA-N	0	2	281.337	1.678	40	30	in-man	CDEBLN
N#CCCn1nc(SC2CCCCC2)c(=O)[nH]c1=O	ZINC000001584618	390140130	/nfs/dbraw/zinc/14/01/30/390140130.db2.gz	YJJRRLYMARDKAK-UHFFFAOYSA-N	0	2	280.353	1.270	40	30		CDEBLN
CCS(=O)(=O)C/C(=N/O)c1ccc(OC)cc1	ZINC000096524469	390538434	/nfs/dbraw/zinc/53/84/34/390538434.db2.gz	IYGXZJPRAJOJLO-QXMHVHEDSA-N	0	2	257.311	1.308	40	30		CDEBLN
CC(C)(C)c1nnc(NN=Cc2ccc(O)cc2)[nH]c1=O	ZINC000008566382	170340819	/nfs/dbraw/zinc/34/08/19/170340819.db2.gz	WHIXDPATVFYVQT-OVCLIPMQSA-N	0	2	287.323	1.614	40	30		CDEBLN
CCOC(=O)C1=CN(C)C=C(Br)C1C#N	ZINC000001615646	169725989	/nfs/dbraw/zinc/72/59/89/169725989.db2.gz	PWARVYQJRUOAOY-ZETCQYMHSA-N	0	2	271.114	1.755	40	30		CDEBLN
CCS(=O)(=O)[C@H](C)/C(=N/O)c1ccc(N)cc1	ZINC000096524520	390538727	/nfs/dbraw/zinc/53/87/27/390538727.db2.gz	RCQFLYWRUQERSM-KXVPCBDSSA-N	0	2	256.327	1.270	40	30		CDEBLN
CC(C)c1ccc([C@H]2NC(=S)NC(=O)[C@@H]2C#N)cc1	ZINC000017124963	390222091	/nfs/dbraw/zinc/22/20/91/390222091.db2.gz	HDJQVXQFMHSCQJ-VXGBXAGGSA-N	0	2	273.361	1.995	40	30		CDEBLN
COc1cc(C=Nc2nc[nH]n2)c(O)c([N+](=O)[O-])c1	ZINC000006453559	397724115	/nfs/dbraw/zinc/72/41/15/397724115.db2.gz	QYCXYBGABBVBDY-NYYWCZLTSA-N	0	2	263.213	1.178	40	30		CDEBLN
COc1cc(C=Nc2nnc[nH]2)c(O)c([N+](=O)[O-])c1	ZINC000006453559	397724118	/nfs/dbraw/zinc/72/41/18/397724118.db2.gz	QYCXYBGABBVBDY-NYYWCZLTSA-N	0	2	263.213	1.178	40	30		CDEBLN
N#C[C@@H]1C(=O)NC(=S)N[C@@H]1CCc1ccccc1	ZINC000008381155	170334307	/nfs/dbraw/zinc/33/43/07/170334307.db2.gz	JCVSCRGGTXNZCZ-WDEREUQCSA-N	0	2	259.334	1.132	40	30		CDEBLN
CCC/C(=N/O)S(=O)(=O)c1ccc(NN=O)nc1	ZINC000016941775	356449103	/nfs/dbraw/zinc/44/91/03/356449103.db2.gz	ZASOQELDLTUFBP-XFXZXTDPSA-N	0	2	272.286	1.536	40	30		CDEBLN
N#CCOc1ccc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1	ZINC000408983337	363780812	/nfs/dbraw/zinc/78/08/12/363780812.db2.gz	BBPNOBUHTDVOBJ-GHMZBOCLSA-N	0	2	264.306	1.377	40	30		CDEBLN
CO/N=C1/c2sccc2[C@@H](NC(=O)C(F)(F)F)[C@@H]1O	ZINC000104315595	358955446	/nfs/dbraw/zinc/95/54/46/358955446.db2.gz	AIOAAHDGQGMRHM-UFLDUZQOSA-N	0	2	294.254	1.193	40	30		CDEBLN
CCCCCCSc1nn(CCC#N)c(=O)[nH]c1=O	ZINC000001584616	390139752	/nfs/dbraw/zinc/13/97/52/390139752.db2.gz	AQUHRWODHLMGBP-UHFFFAOYSA-N	0	2	282.369	1.518	40	30		CDEBLN
N#Cc1c(N)[nH]c2nc(=O)[nH]c(=O)c-2c1-c1ccc(F)cc1	ZINC000014001425	303177093	/nfs/dbraw/zinc/17/70/93/303177093.db2.gz	QIBVUDLAXLFTBT-UHFFFAOYSA-N	0	2	297.249	1.284	40	30		CDEBLN
Cc1n[nH]c(=S)n1N=Cc1ccc(O)c([N+](=O)[O-])c1	ZINC000041213294	348739403	/nfs/dbraw/zinc/73/94/03/348739403.db2.gz	PGMYGPQUWDAATR-VZUCSPMQSA-N	0	2	279.281	1.745	40	30		CDEBLN
CCc1n[nH]c(=S)n1N=Cc1ccc(O)c([N+](=O)[O-])c1	ZINC000024037297	359273046	/nfs/dbraw/zinc/27/30/46/359273046.db2.gz	SLTYPVVVPGVIPX-WUXMJOGZSA-N	0	2	293.308	1.999	40	30		CDEBLN
CCS(=O)(=O)[C@H](C)/C(=N/O)c1ccc(OC)cc1	ZINC000096524546	390538880	/nfs/dbraw/zinc/53/88/80/390538880.db2.gz	ILQAWGKQBLQGMJ-MMZVIXLHSA-N	0	2	271.338	1.697	40	30		CDEBLN
CCOC(=O)C[C@@H](C#N)c1nc(OC)ccc1[N+](=O)[O-]	ZINC000095917973	185030440	/nfs/dbraw/zinc/03/04/40/185030440.db2.gz	YWPYBMGCRDOPCT-QMMMGPOBSA-N	0	2	279.252	1.559	40	30		CDEBLN
CCOC(=O)CC(C#N)c1nc(OC)ccc1[N+](=O)[O-]	ZINC000095917973	185030441	/nfs/dbraw/zinc/03/04/41/185030441.db2.gz	YWPYBMGCRDOPCT-QMMMGPOBSA-N	0	2	279.252	1.559	40	30		CDEBLN
Cc1[nH][nH]c(=O)c1[C@H](c1cccs1)C(C#N)C#N	ZINC000104815692	186026019	/nfs/dbraw/zinc/02/60/19/186026019.db2.gz	VXCYKCCMEOGCCC-QWRGUYRKSA-N	0	2	258.306	1.617	40	30		CDEBLN
CCOc1cc(/C=N/n2cnnc2)cc([N+](=O)[O-])c1O	ZINC000036352275	356872200	/nfs/dbraw/zinc/87/22/00/356872200.db2.gz	YWDRGZICUOYQMO-LHHJGKSTSA-N	0	2	277.240	1.173	40	30		CDEBLN
CCCCCCCCS(=O)(=O)c1nc(N)n[nH]1	ZINC000103764343	364779682	/nfs/dbraw/zinc/77/96/82/364779682.db2.gz	SVKAPAOMSPSEAR-UHFFFAOYSA-N	0	2	260.363	1.521	40	30		CDEBLN
Oc1c(Cl)cc(CN=Nc2nn[nH]n2)cc1Cl	ZINC000100949464	364272918	/nfs/dbraw/zinc/27/29/18/364272918.db2.gz	VOOFZGBSPCBRAT-JYOAFUTRSA-N	0	2	273.083	1.658	40	30		CDEBLN
NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000103592201	378336422	/nfs/dbraw/zinc/33/64/22/378336422.db2.gz	ZKWQYYCKXAKLPJ-UHFFFAOYSA-N	0	2	263.059	1.940	40	30		CDEBLN
COc1ccc(O)c(C=N[C@@H](Cc2c[nH+]c[nH]2)C(=O)[O-])c1	ZINC000019118051	356475492	/nfs/dbraw/zinc/47/54/92/356475492.db2.gz	HIPIWNVHNVOURY-RVWHDZECSA-N	0	2	289.291	1.239	40	30		CDEBLN
COc1ccc(O)c(C=N[C@@H](Cc2c[nH]c[nH+]2)C(=O)[O-])c1	ZINC000019118051	356475496	/nfs/dbraw/zinc/47/54/96/356475496.db2.gz	HIPIWNVHNVOURY-RVWHDZECSA-N	0	2	289.291	1.239	40	30		CDEBLN
C=CCNC(=O)CSc1nc(O)c([C@@H](C)CC)c(=O)[nH]1	ZINC000013453844	366468958	/nfs/dbraw/zinc/46/89/58/366468958.db2.gz	QSBGTECOVKMGPE-QMMMGPOBSA-N	0	2	297.380	1.383	40	30		CDEBLN
O=C1CCCC(=O)C1N=Nc1ccccc1[N+](=O)[O-]	ZINC000109715453	1158782201	/nfs/dbraw/zinc/78/22/01/1158782201.db2.gz	PTXLFWKYPRIDCX-UHFFFAOYSA-N	0	2	261.237	1.685	40	30		CDEBLN
NC(=S)N/N=C\c1cc(Cl)cc(Cl)c1O	ZINC000056673913	303353762	/nfs/dbraw/zinc/35/37/62/303353762.db2.gz	JEYQVOZWSMPXNM-BASWHVEKSA-N	0	2	264.137	1.866	40	30		CDEBLN
Nc1nnnn1/N=C\c1cc(Cl)c(O)c(Cl)c1	ZINC000035974059	356209911	/nfs/dbraw/zinc/20/99/11/356209911.db2.gz	AXBPGCIPYJXZJA-BASWHVEKSA-N	0	2	273.083	1.150	40	30		CDEBLN
C=CCN1C(=O)N/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C1=O	ZINC000409134903	363921382	/nfs/dbraw/zinc/92/13/82/363921382.db2.gz	ORBLAWYVJFIBAX-RMKNXTFCSA-N	0	2	289.247	1.379	40	30		CDEBLN
O=C(C=Cc1ccccc1)CCc1c(O)[nH]c(=O)[nH]c1=O	ZINC000017216627	356457113	/nfs/dbraw/zinc/45/71/13/356457113.db2.gz	MOWHELJQHRTZST-SREVYHEPSA-N	0	2	286.287	1.031	40	30		CDEBLN
C/N=C1/S/C(=C\c2cccc([N+](=O)[O-])c2O)C(=O)N1C	ZINC000408850222	363593975	/nfs/dbraw/zinc/59/39/75/363593975.db2.gz	IPMYMADHHRHDTA-NEBWXRHNSA-N	0	2	293.304	1.832	40	30		CDEBLN
COc1cc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)ccc1OCC#N	ZINC000408983751	363778568	/nfs/dbraw/zinc/77/85/68/363778568.db2.gz	CGMNYVSZHQZUCO-BXKDBHETSA-N	0	2	294.332	1.386	40	30		CDEBLN
O/N=C/c1nnc2sc(-c3cccc(/C=N/O)c3)nn12	ZINC000041127182	361788080	/nfs/dbraw/zinc/78/80/80/361788080.db2.gz	RBDAHKPFLREJPD-BYDSPXIWSA-N	0	2	288.292	1.469	40	30		CDEBLN
COc1cc(C(=O)/C(C)=N/O)cc([N+](=O)[O-])c1OC	ZINC000104333433	358955662	/nfs/dbraw/zinc/95/56/62/358955662.db2.gz	GPXQMGFDQYHTSP-WUXMJOGZSA-N	0	2	268.225	1.645	40	30		CDEBLN
CC[C@@H](/C(=N/O)c1ccc(OC)cc1)S(C)(=O)=O	ZINC000096524585	256732230	/nfs/dbraw/zinc/73/22/30/256732230.db2.gz	DTTMXCVBRXDORZ-UMAGAQSHSA-N	0	2	271.338	1.697	40	30		CDEBLN
COC(=O)[C@@](O)(/C(=N\O)c1ccccc1)c1ccccc1	ZINC000104268157	358952942	/nfs/dbraw/zinc/95/29/42/358952942.db2.gz	COQNLDZPDMCGFU-GDGUIRGDSA-N	0	2	285.299	1.926	40	30		CDEBLN
CCNC(=S)N=NCc1cc([N+](=O)[O-])cc(OC)c1O	ZINC000001968917	364508710	/nfs/dbraw/zinc/50/87/10/364508710.db2.gz	NBXVVISQSNRSEK-AWNIVKPZSA-N	0	2	298.324	1.538	40	30		CDEBLN
CCOC(=O)c1c(C)c2c(n1C)CCC(C#N)=C2O	ZINC000001735034	276296486	/nfs/dbraw/zinc/29/64/86/276296486.db2.gz	RQCQGQBBOKCJIK-VIFPVBQESA-N	0	2	260.293	1.779	40	30		CDEBLN
N#Cc1c(N)[nH]c2nc(=O)[nH]c(=O)c-2c1-c1ccccc1F	ZINC000014001431	303177128	/nfs/dbraw/zinc/17/71/28/303177128.db2.gz	SFGPFVMZKPPZPZ-UHFFFAOYSA-N	0	2	297.249	1.284	40	30		CDEBLN
Cc1ccc(C)c(NN=C2C(=O)NC(=O)NC2=O)c1	ZINC000016290951	356435629	/nfs/dbraw/zinc/43/56/29/356435629.db2.gz	XESWXNJBDSGWKL-UHFFFAOYSA-N	0	2	260.253	1.278	40	30		CDEBLN
CC(C)(C)c1nnc(NN=Cc2cccs2)[nH]c1=O	ZINC000016776930	366914092	/nfs/dbraw/zinc/91/40/92/366914092.db2.gz	CGSJDFHUFIXXOF-NTUHNPAUSA-N	0	2	277.353	1.970	40	30		CDEBLN
Cc1nnc(C)n1/N=C/c1cccc([N+](=O)[O-])c1O	ZINC000036624071	302809343	/nfs/dbraw/zinc/80/93/43/302809343.db2.gz	UGHSZXHCAJUDMH-WUXMJOGZSA-N	0	2	261.241	1.391	40	30		CDEBLN
C=CCNC(=O)CSc1nc(O)c(CC(C)C)c(=O)[nH]1	ZINC000013453788	391182266	/nfs/dbraw/zinc/18/22/66/391182266.db2.gz	CLDAVPZPQJMREH-UHFFFAOYSA-N	0	2	297.380	1.068	40	30		CDEBLN
C=CCc1c(O)[nH]c(=O)n(C2CCCCC2)c1=O	ZINC000002040225	1161473955	/nfs/dbraw/zinc/47/39/55/1161473955.db2.gz	SVSSSJKOKJHAFF-JTQLQIEISA-N	0	2	250.298	1.590	40	30		CDEBLN
C=CCc1c(O)n(C2CCCCC2)c(=O)[nH]c1=O	ZINC000002040225	1161473961	/nfs/dbraw/zinc/47/39/61/1161473961.db2.gz	SVSSSJKOKJHAFF-JTQLQIEISA-N	0	2	250.298	1.590	40	30		CDEBLN
CCC/C(=N\O)S(=O)(=O)c1ccc(NN=O)nc1	ZINC000104240675	185940662	/nfs/dbraw/zinc/94/06/62/185940662.db2.gz	ZASOQELDLTUFBP-FMIVXFBMSA-N	0	2	272.286	1.536	40	30		CDEBLN
CO/N=C1/c2sccc2[C@H](NC(=O)C(F)(F)F)[C@@H]1O	ZINC000005822596	170144181	/nfs/dbraw/zinc/14/41/81/170144181.db2.gz	AIOAAHDGQGMRHM-VYOZRIFASA-N	0	2	294.254	1.193	40	30		CDEBLN
CO/N=C1\c2sccc2[C@H](NC(=O)C(F)(F)F)[C@@H]1O	ZINC000006379034	170196291	/nfs/dbraw/zinc/19/62/91/170196291.db2.gz	AIOAAHDGQGMRHM-NZBLTHARSA-N	0	2	294.254	1.193	40	30		CDEBLN
CC[C@H](/C(=N/O)c1ccc(N)cc1)S(=O)(=O)CC	ZINC000096524600	390538853	/nfs/dbraw/zinc/53/88/53/390538853.db2.gz	IZWZTVVHGWWKJE-UWYSJPFYSA-N	0	2	270.354	1.660	40	30		CDEBLN
N=C(N/N=C\c1cc([N+](=O)[O-])ccc1O)c1ccccn1	ZINC000004982432	170048567	/nfs/dbraw/zinc/04/85/67/170048567.db2.gz	WVZNNNJTQLRMJP-PXNMLYILSA-N	0	2	285.263	1.644	40	30		CDEBLN
COC(=O)c1cc(-c2ccccn2)[nH]c(=O)c1C#N	ZINC000008655359	170344279	/nfs/dbraw/zinc/34/42/79/170344279.db2.gz	ZGPDCFSKHYGUCA-UHFFFAOYSA-N	0	2	255.233	1.507	40	30		CDEBLN
CC[C@H](/C(=N/O)c1ccc(N)cc1)S(C)(=O)=O	ZINC000096524560	390538748	/nfs/dbraw/zinc/53/87/48/390538748.db2.gz	AFWNEEVJVOYSFA-IMTQZCPYSA-N	0	2	256.327	1.270	40	30		CDEBLN
Cc1ccc(S(=O)(=O)N=C(O)N2N=CC[C@H]2C)cc1	ZINC000005781566	170140025	/nfs/dbraw/zinc/14/00/25/170140025.db2.gz	OUUYOZGHNAGYNC-SNVBAGLBSA-N	0	2	281.337	1.678	40	30	in-man	CDEBLN
CC[C@@H](/C(=N/O)c1ccc(N)cc1)S(C)(=O)=O	ZINC000096524559	390538411	/nfs/dbraw/zinc/53/84/11/390538411.db2.gz	AFWNEEVJVOYSFA-GYXQTMOZSA-N	0	2	256.327	1.270	40	30		CDEBLN
N#C[C@H]1CN(c2ccc(Br)cc2)CC1=O	ZINC000072206691	390615220	/nfs/dbraw/zinc/61/52/20/390615220.db2.gz	UCPRGBBVTRLDQL-QMMMGPOBSA-N	0	2	265.110	1.978	40	30		CDEBLN
N#CC1CN(c2ccc(Br)cc2)CC1=O	ZINC000072206691	390615225	/nfs/dbraw/zinc/61/52/25/390615225.db2.gz	UCPRGBBVTRLDQL-QMMMGPOBSA-N	0	2	265.110	1.978	40	30		CDEBLN
O=[N+]([O-])C(c1ccc(Br)cc1)=[N+]([O-])O	ZINC000095116280	304797014	/nfs/dbraw/zinc/79/70/14/304797014.db2.gz	LRLBZAUVKNAAKU-UHFFFAOYSA-N	0	2	261.031	1.372	40	30		CDEBLN
N#C[C@@H]1C(=O)NC(=S)[C@@H](C(N)=S)[C@@H]1c1ccccc1	ZINC000170622671	364443950	/nfs/dbraw/zinc/44/39/50/364443950.db2.gz	PABMVGMUHVRABR-IVZWLZJFSA-N	0	2	289.385	1.269	40	30		CDEBLN
O/N=C1/CC/C(=N/O)c2nn(-c3ccccc3)nc21	ZINC000100506805	303516623	/nfs/dbraw/zinc/51/66/23/303516623.db2.gz	ISMAEHNPPOOFBE-VULZFCBJSA-N	0	2	257.253	1.418	40	30		CDEBLN
CCNC(=S)N/N=C/c1cccc([N+](=O)[O-])c1O	ZINC000105200176	348761604	/nfs/dbraw/zinc/76/16/04/348761604.db2.gz	XMJSMWUCWQCTMS-WUXMJOGZSA-N	0	2	268.298	1.118	40	30		CDEBLN
O=C(CC[C@@H]1CCCO1)NS(=O)(=O)c1cccnc1	ZINC000048533036	390411593	/nfs/dbraw/zinc/41/15/93/390411593.db2.gz	DERMLFMICVSTTF-JTQLQIEISA-N	0	2	284.337	1.686	40	30		CDEBLN
O/N=C/c1nnc2sc(-c3ccc(/C=N/O)cc3)nn12	ZINC000041127190	361787154	/nfs/dbraw/zinc/78/71/54/361787154.db2.gz	WVKGHSPGBPSKNN-BYDSPXIWSA-N	0	2	288.292	1.469	40	30		CDEBLN
N#C[C@H]1C(=O)NC(=S)N[C@@H]1c1ccc2c(c1)CCC2	ZINC000017124992	356454572	/nfs/dbraw/zinc/45/45/72/356454572.db2.gz	FHKACPDLPRVAKK-VXGBXAGGSA-N	0	2	271.345	1.360	40	30		CDEBLN
CCOC(=O)c1ccc(N=Nc2c(C)[nH][nH]c2=O)cc1	ZINC000006024582	170169238	/nfs/dbraw/zinc/16/92/38/170169238.db2.gz	VMYVOQYQJQKWOF-UHFFFAOYSA-N	0	2	274.280	1.977	40	30		CDEBLN
CC(C)(C)c1nnc(NN=Cc2ccccc2)[nH]c1=O	ZINC000004136668	375889062	/nfs/dbraw/zinc/88/90/62/375889062.db2.gz	WUFIOZDYOPGPST-OQLLNIDSSA-N	0	2	271.324	1.908	40	30		CDEBLN
O=C1c2ccccc2SC1=C1C(=O)NC(=O)NC1=O	ZINC000033553370	392706267	/nfs/dbraw/zinc/70/62/67/392706267.db2.gz	BUUXKSVKSLMNAZ-UHFFFAOYSA-N	0	2	274.257	1.435	40	30		CDEBLN
Cc1ccc(C(=O)C[C@@H](C(=O)[O-])n2cc[nH+]c2)cc1	ZINC000006199269	170182191	/nfs/dbraw/zinc/18/21/91/170182191.db2.gz	CCRABWFPDVZZEN-LBPRGKRZSA-O	0	2	259.285	1.509	40	30		CDEBLN
N#C[C@@H]1C(=O)NC(=S)N[C@H]1CCc1ccccc1	ZINC000018212483	170748256	/nfs/dbraw/zinc/74/82/56/170748256.db2.gz	JCVSCRGGTXNZCZ-QWRGUYRKSA-N	0	2	259.334	1.132	40	30		CDEBLN
N#CCCn1nc(SCc2ccccc2)c(=O)[nH]c1=O	ZINC000001584620	390139722	/nfs/dbraw/zinc/13/97/22/390139722.db2.gz	SBDPXOHWHHNSSG-UHFFFAOYSA-N	0	2	288.332	1.138	40	30		CDEBLN
Cc1c(C#N)c(=O)n(N)c(O)c1Cc1ccccc1	ZINC000095097250	393143469	/nfs/dbraw/zinc/14/34/69/393143469.db2.gz	CZDQIQVMJUHGFP-UHFFFAOYSA-N	0	2	255.277	1.039	40	30		CDEBLN
CC(=O)Nc1nc(Cc2cc([N+](=O)[O-])ccc2O)cn1C	ZINC000017221928	356457027	/nfs/dbraw/zinc/45/70/27/356457027.db2.gz	OVTDIDJXXXQFFO-BJMVGYQFSA-N	0	2	290.279	1.079	40	30		CDEBLN
CCN(CC)S(=O)(=O)c1ccccc1/C=N/O	ZINC000013116872	366444630	/nfs/dbraw/zinc/44/46/30/366444630.db2.gz	PCLYEPMGOCHOCT-FMIVXFBMSA-N	0	2	256.327	1.525	40	30		CDEBLN
C=CCSc1nnc(NS(C)(=O)=O)s1	ZINC000223089932	358651245	/nfs/dbraw/zinc/65/12/45/358651245.db2.gz	GVLZBAXCJWUNIS-UHFFFAOYSA-N	0	2	251.358	1.188	40	30		CDEBLN
CCOC(=O)C1=C2SCCN2C(=O)[C@@H](C#N)C1(C)C	ZINC000000792103	359052936	/nfs/dbraw/zinc/05/29/36/359052936.db2.gz	SVZVBCZZTOZLJH-MRVPVSSYSA-N	0	2	280.349	1.516	40	30		CDEBLN
CCOC(=O)C1=C2SCCN2C(=O)C(C#N)C1(C)C	ZINC000000792103	359052939	/nfs/dbraw/zinc/05/29/39/359052939.db2.gz	SVZVBCZZTOZLJH-MRVPVSSYSA-N	0	2	280.349	1.516	40	30		CDEBLN
CC[C@@H](/C(=N/O)c1ccc(N)cc1)S(=O)(=O)CC	ZINC000096524599	390538958	/nfs/dbraw/zinc/53/89/58/390538958.db2.gz	IZWZTVVHGWWKJE-DLGQCPFBSA-N	0	2	270.354	1.660	40	30		CDEBLN
O/N=C(/Cc1cscn1)c1ccc(O)cc1O	ZINC000013126377	374650904	/nfs/dbraw/zinc/65/09/04/374650904.db2.gz	HJSWDPMDSPLRJI-RAXLEYEMSA-N	0	2	250.279	1.975	40	30		CDEBLN
CC(=O)OCC[C@@H]1S/C(=N/N=C/c2ccco2)NC1=O	ZINC000016805879	356447841	/nfs/dbraw/zinc/44/78/41/356447841.db2.gz	MQTYYAXHNRKJDD-JLATVTFTSA-N	0	2	295.320	1.154	40	30		CDEBLN
Cc1cc(O)c(C(=O)/C=C2\C(=O)Nc3ccccc32)c(=O)o1	ZINC000227173693	375460054	/nfs/dbraw/zinc/46/00/54/375460054.db2.gz	TXKHITFNYQPKKN-YFHOEESVSA-N	0	2	297.266	1.872	40	30		CDEBLN
N#Cc1nc(NC(=O)Cc2ccc3c(c2)CCC3)[nH]c1C#N	ZINC000076906183	177130700	/nfs/dbraw/zinc/13/07/00/177130700.db2.gz	KYRSPZSVKHJYIG-UHFFFAOYSA-N	0	2	291.314	1.823	40	30		CDEBLN