smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(C)C(=O)C[n+]1ccc(/C=N\[O-])cc1	ZINC000001920006	172375729	/nfs/dbraw/zinc/37/57/29/172375729.db2.gz	OSIAHGLOOJOZGA-UHFFFAOYSA-O	0	3	208.241	-0.130	10	30		BBEEHN
N[C@@H](CCNC(=[NH2+])N1CCCCC1)C(=O)[O-]	ZINC000013647947	181178892	/nfs/dbraw/zinc/17/88/92/181178892.db2.gz	XCHFIXIKTYOZOQ-QMMMGPOBSA-N	0	3	228.296	-0.411	10	30		BBEEHN
CN1CCN(CCC/C(N)=N/O)CC1	ZINC000019422794	173079380	/nfs/dbraw/zinc/07/93/80/173079380.db2.gz	RKXPJSKXTLUFKX-UHFFFAOYSA-N	0	3	200.286	-0.240	10	30		BBEEHN
CCCN1CCN(C/C(N)=N/O)CC1	ZINC000019517514	169203667	/nfs/dbraw/zinc/20/36/67/169203667.db2.gz	KCKAVAVKNJZWPW-UHFFFAOYSA-N	0	3	200.286	-0.240	10	30		BBEEHN
CN1CCN(C2(C#N)CCNCC2)CC1	ZINC000019685227	173076830	/nfs/dbraw/zinc/07/68/30/173076830.db2.gz	KTPCOOGKXMIUTE-UHFFFAOYSA-N	0	3	208.309	-0.120	10	30		BBEEHN
N#CCCNC(=O)CNC[C@@H]1CCCO1	ZINC000020055592	188175376	/nfs/dbraw/zinc/17/53/76/188175376.db2.gz	LBGRGLKIANFHJL-VIFPVBQESA-N	0	3	211.265	-0.215	10	30		BBEEHN
N#CCCNC(=O)CNC[C@H]1CCCO1	ZINC000020055594	188175328	/nfs/dbraw/zinc/17/53/28/188175328.db2.gz	LBGRGLKIANFHJL-SECBINFHSA-N	0	3	211.265	-0.215	10	30		BBEEHN
C=CCNC(=O)[C@@H](C)NCCN1CCOCC1	ZINC000020314917	166382738	/nfs/dbraw/zinc/38/27/38/166382738.db2.gz	GVBOYEMAHRIDML-LLVKDONJSA-N	0	3	241.335	-0.401	10	30		BBEEHN
C=CCNC(=O)[C@H](C)NCCN1CCOCC1	ZINC000020314922	166389519	/nfs/dbraw/zinc/38/95/19/166389519.db2.gz	GVBOYEMAHRIDML-NSHDSACASA-N	0	3	241.335	-0.401	10	30		BBEEHN
C#CCNC(=O)[C@@H](C)N[C@@H]1CN2CCC1CC2	ZINC000020366079	166183237	/nfs/dbraw/zinc/18/32/37/166183237.db2.gz	FKEFAQSXHJPCKN-ZYHUDNBSSA-N	0	3	235.331	-0.192	10	30		BBEEHN
C#CCNC(=O)[C@@H](C)N[C@H]1CN2CCC1CC2	ZINC000020366081	166182453	/nfs/dbraw/zinc/18/24/53/166182453.db2.gz	FKEFAQSXHJPCKN-PWSUYJOCSA-N	0	3	235.331	-0.192	10	30		BBEEHN
C[C@@H]1C[C@@H](O)C2=CC(=NNC(=N)N)C(=O)C=C21	ZINC000022047749	368407235	/nfs/dbraw/zinc/40/72/35/368407235.db2.gz	YPBBBYRXQJNMQI-KKKRJGLLSA-N	0	3	234.259	-0.338	10	30		BBEEHN
C[C@H]1C[C@@H](O)C2=CC(=NNC(=N)N)C(=O)C=C21	ZINC000022047754	368408293	/nfs/dbraw/zinc/40/82/93/368408293.db2.gz	YPBBBYRXQJNMQI-KIQMOEBCSA-N	0	3	234.259	-0.338	10	30		BBEEHN
C[C@@H]1C[C@H](O)C2=CC(=NNC(=N)N)C(=O)C=C21	ZINC000035636248	176427070	/nfs/dbraw/zinc/42/70/70/176427070.db2.gz	YPBBBYRXQJNMQI-WLCUUNMOSA-N	0	3	234.259	-0.338	10	30	in-vitro	BBEEHN
C[C@H]1C[C@H](O)C2=CC(=NNC(=N)N)C(=O)C=C21	ZINC000035636250	177372890	/nfs/dbraw/zinc/37/28/90/177372890.db2.gz	YPBBBYRXQJNMQI-FOYQSDQRSA-N	0	3	234.259	-0.338	10	30	in-vitro	BBEEHN
N#Cc1ccc(S(=O)(=O)N[C@@H]2C[C@@H]2N)cc1	ZINC000036264444	181129361	/nfs/dbraw/zinc/12/93/61/181129361.db2.gz	SPPCBPZQQSGFGY-VHSXEESVSA-N	0	3	237.284	-0.064	10	30		BBEEHN
N#Cc1ccc(S(=O)(=O)N[C@H]2C[C@@H]2N)cc1	ZINC000036264446	181129425	/nfs/dbraw/zinc/12/94/25/181129425.db2.gz	SPPCBPZQQSGFGY-UWVGGRQHSA-N	0	3	237.284	-0.064	10	30		BBEEHN
N#Cc1ccc(S(=O)(=O)N[C@@H]2C[C@H]2N)cc1	ZINC000036264448	181129403	/nfs/dbraw/zinc/12/94/03/181129403.db2.gz	SPPCBPZQQSGFGY-NXEZZACHSA-N	0	3	237.284	-0.064	10	30		BBEEHN
N#Cc1ccc(S(=O)(=O)N[C@H]2C[C@H]2N)cc1	ZINC000036264449	181129415	/nfs/dbraw/zinc/12/94/15/181129415.db2.gz	SPPCBPZQQSGFGY-ZJUUUORDSA-N	0	3	237.284	-0.064	10	30		BBEEHN
N#Cc1cccc(S(=O)(=O)N[C@@H]2C[C@@H]2N)c1	ZINC000036264451	181143531	/nfs/dbraw/zinc/14/35/31/181143531.db2.gz	ATCDDZYLOINRDK-VHSXEESVSA-N	0	3	237.284	-0.064	10	30		BBEEHN
N#Cc1cccc(S(=O)(=O)N[C@H]2C[C@@H]2N)c1	ZINC000036264453	181143534	/nfs/dbraw/zinc/14/35/34/181143534.db2.gz	ATCDDZYLOINRDK-UWVGGRQHSA-N	0	3	237.284	-0.064	10	30		BBEEHN
N#Cc1cccc(S(=O)(=O)N[C@@H]2C[C@H]2N)c1	ZINC000036264455	181143639	/nfs/dbraw/zinc/14/36/39/181143639.db2.gz	ATCDDZYLOINRDK-NXEZZACHSA-N	0	3	237.284	-0.064	10	30		BBEEHN
N#Cc1cccc(S(=O)(=O)N[C@H]2C[C@H]2N)c1	ZINC000036264457	181143569	/nfs/dbraw/zinc/14/35/69/181143569.db2.gz	ATCDDZYLOINRDK-ZJUUUORDSA-N	0	3	237.284	-0.064	10	30		BBEEHN
N#Cc1ccccc1S(=O)(=O)N[C@@H]1C[C@@H]1N	ZINC000036264459	181150136	/nfs/dbraw/zinc/15/01/36/181150136.db2.gz	OSMLSKFAGPELTO-DTWKUNHWSA-N	0	3	237.284	-0.064	10	30		BBEEHN
N#Cc1ccccc1S(=O)(=O)N[C@H]1C[C@@H]1N	ZINC000036264461	181150040	/nfs/dbraw/zinc/15/00/40/181150040.db2.gz	OSMLSKFAGPELTO-IUCAKERBSA-N	0	3	237.284	-0.064	10	30		BBEEHN
N#Cc1ccccc1S(=O)(=O)N[C@@H]1C[C@H]1N	ZINC000036264463	181150000	/nfs/dbraw/zinc/15/00/00/181150000.db2.gz	OSMLSKFAGPELTO-RKDXNWHRSA-N	0	3	237.284	-0.064	10	30		BBEEHN
N#Cc1ccccc1S(=O)(=O)N[C@H]1C[C@H]1N	ZINC000036264465	181150293	/nfs/dbraw/zinc/15/02/93/181150293.db2.gz	OSMLSKFAGPELTO-BDAKNGLRSA-N	0	3	237.284	-0.064	10	30		BBEEHN
Cc1nn(CC(=O)NCC#N)c(C)c1CN	ZINC000036868277	180385320	/nfs/dbraw/zinc/38/53/20/180385320.db2.gz	DHSDTHMLLBULOY-UHFFFAOYSA-N	0	3	221.264	-0.402	10	30		BBEEHN
CNS(=O)(=O)c1cccc(C#CCN)c1	ZINC000037473463	173410104	/nfs/dbraw/zinc/41/01/04/173410104.db2.gz	AGBOSJVWJROWLQ-UHFFFAOYSA-N	0	3	224.285	-0.095	10	30		BBEEHN
NCC#Cc1ccc(S(N)(=O)=O)cc1	ZINC000037473472	181346594	/nfs/dbraw/zinc/34/65/94/181346594.db2.gz	AUWNHKFRMIZUSG-UHFFFAOYSA-N	0	3	210.258	-0.356	10	30		BBEEHN
NCC#Cc1cccc(S(N)(=O)=O)c1	ZINC000037473477	181346717	/nfs/dbraw/zinc/34/67/17/181346717.db2.gz	WSFCOWWBNDUGOH-UHFFFAOYSA-N	0	3	210.258	-0.356	10	30		BBEEHN
Cc1cc(S(N)(=O)=O)ccc1C#CCN	ZINC000037473478	178217399	/nfs/dbraw/zinc/21/73/99/178217399.db2.gz	PTKXQFODCNGQMI-UHFFFAOYSA-N	0	3	224.285	-0.047	10	30		BBEEHN
NCC#Cc1ccccc1S(N)(=O)=O	ZINC000037473479	181348350	/nfs/dbraw/zinc/34/83/50/181348350.db2.gz	OOLXNHLZGUYZBQ-UHFFFAOYSA-N	0	3	210.258	-0.356	10	30		BBEEHN
COc1ccc(C#CCN)cc1S(N)(=O)=O	ZINC000037473480	175051293	/nfs/dbraw/zinc/05/12/93/175051293.db2.gz	NIQGKXATWPQCNB-UHFFFAOYSA-N	0	3	240.284	-0.347	10	30		BBEEHN
NCC#Cc1cc(F)ccc1S(N)(=O)=O	ZINC000037473483	181345836	/nfs/dbraw/zinc/34/58/36/181345836.db2.gz	KGKJBJWHJDWOSA-UHFFFAOYSA-N	0	3	228.248	-0.217	10	30		BBEEHN
NCC#Cc1cccc(N2C(=O)[C@@H]3C[C@@H]3C2=O)n1	ZINC000037556859	181345654	/nfs/dbraw/zinc/34/56/54/181345654.db2.gz	RKSDPJMCTZUAPK-AOOOYVTPSA-N	0	3	241.250	-0.099	10	30		BBEEHN
NCC#Cc1ccccc1C(=O)NCC(N)=O	ZINC000037569953	181346948	/nfs/dbraw/zinc/34/69/48/181346948.db2.gz	MUDGIBFQDWDXNH-UHFFFAOYSA-N	0	3	231.255	-0.788	10	30		BBEEHN
NCC#Cc1ccc(F)cc1C(=O)NCC(N)=O	ZINC000037569956	181345843	/nfs/dbraw/zinc/34/58/43/181345843.db2.gz	MIXHXHLZSOOMPM-UHFFFAOYSA-N	0	3	249.245	-0.649	10	30		BBEEHN
NCC#Cc1ccc(F)c(C(=O)NCC(N)=O)c1	ZINC000037569957	181346934	/nfs/dbraw/zinc/34/69/34/181346934.db2.gz	OAYHSXFNBHSMBF-UHFFFAOYSA-N	0	3	249.245	-0.649	10	30		BBEEHN
NCC#Cc1ccc(C(=O)NCC(N)=O)c(F)c1	ZINC000037569958	181346922	/nfs/dbraw/zinc/34/69/22/181346922.db2.gz	LHKIJDTYDWXTSZ-UHFFFAOYSA-N	0	3	249.245	-0.649	10	30		BBEEHN
COC(=O)CNC(=O)c1cccc(C#CCN)c1	ZINC000037570006	173603478	/nfs/dbraw/zinc/60/34/78/173603478.db2.gz	AGYFVVXAGNHDOA-UHFFFAOYSA-N	0	3	246.266	-0.100	10	30		BBEEHN
CNC(=O)CNC(=O)c1ccccc1C#CCN	ZINC000037571255	173276942	/nfs/dbraw/zinc/27/69/42/173276942.db2.gz	XDRSYNCAIUZOSF-UHFFFAOYSA-N	0	3	245.282	-0.527	10	30		BBEEHN
CNC(=O)CNC(=O)c1cccc(C#CCN)c1	ZINC000037571256	173276567	/nfs/dbraw/zinc/27/65/67/173276567.db2.gz	XPDGUPCFFABKMN-UHFFFAOYSA-N	0	3	245.282	-0.527	10	30		BBEEHN
NCC#Cc1ccc(C(=O)NCCC(N)=O)cc1	ZINC000037571886	181346465	/nfs/dbraw/zinc/34/64/65/181346465.db2.gz	QCGRNKNGVJKOAZ-UHFFFAOYSA-N	0	3	245.282	-0.398	10	30		BBEEHN
NCC#Cc1ccccc1C(=O)NCCC(N)=O	ZINC000037571888	181346580	/nfs/dbraw/zinc/34/65/80/181346580.db2.gz	NOGLZQUFWRTIOU-UHFFFAOYSA-N	0	3	245.282	-0.398	10	30		BBEEHN
NCC#Cc1cccc(C(=O)NCCC(N)=O)c1	ZINC000037571890	181346519	/nfs/dbraw/zinc/34/65/19/181346519.db2.gz	VEURWRRUKJULAC-UHFFFAOYSA-N	0	3	245.282	-0.398	10	30		BBEEHN
C#CCN1CCN(C(=O)[C@H](N)C(C)C)CC1	ZINC000037822765	188326547	/nfs/dbraw/zinc/32/65/47/188326547.db2.gz	QQXHJLABJDBLOE-LLVKDONJSA-N	0	3	223.320	-0.253	10	30		BBEEHN
C#CCN1CCN(C(=O)[C@@H](N)CC)CC1	ZINC000037822808	188108622	/nfs/dbraw/zinc/10/86/22/188108622.db2.gz	WQBLSSVGVOKMPT-JTQLQIEISA-N	0	3	209.293	-0.499	10	30		BBEEHN
C#CCN1CCN(C(=O)[C@H](N)CC)CC1	ZINC000037822809	188152637	/nfs/dbraw/zinc/15/26/37/188152637.db2.gz	WQBLSSVGVOKMPT-SNVBAGLBSA-N	0	3	209.293	-0.499	10	30		BBEEHN
C#CC[NH+]1CCC(NCc2nnc[n-]2)CC1	ZINC000037919835	188353905	/nfs/dbraw/zinc/35/39/05/188353905.db2.gz	GAJFAQLQRQZENK-UHFFFAOYSA-N	0	3	219.292	-0.008	10	30		BBEEHN
N#Cc1cccc([C@H](C(N)=O)N2CCNCC2)c1	ZINC000037945671	187261934	/nfs/dbraw/zinc/26/19/34/187261934.db2.gz	RBYJDBBFKZNBOX-GFCCVEGCSA-N	0	3	244.298	-0.010	10	30		BBEEHN
N#Cc1ccc([C@@H](C(N)=O)N2CCNCC2)cc1	ZINC000037945704	181129670	/nfs/dbraw/zinc/12/96/70/181129670.db2.gz	CKMOCRUHOUAHBS-LBPRGKRZSA-N	0	3	244.298	-0.010	10	30		BBEEHN
N#Cc1ccc([C@H](C(N)=O)N2CCNCC2)cc1	ZINC000037945705	181130636	/nfs/dbraw/zinc/13/06/36/181130636.db2.gz	CKMOCRUHOUAHBS-GFCCVEGCSA-N	0	3	244.298	-0.010	10	30		BBEEHN
CC[C@H](C)NC(=O)CCNCC(=O)NCC#N	ZINC000038014844	171322239	/nfs/dbraw/zinc/32/22/39/171322239.db2.gz	OGCJZDGHNSGLHH-VIFPVBQESA-N	0	3	240.307	-0.479	10	30		BBEEHN
C#CCCN(C)CC(=O)N1CCNCC1	ZINC000038031396	166135055	/nfs/dbraw/zinc/13/50/55/166135055.db2.gz	DNPMGVQMHNWTNO-UHFFFAOYSA-N	0	3	209.293	-0.627	10	30		BBEEHN
C=C(C)CN(C)CC(=O)N1CCNCC1	ZINC000038031400	187317851	/nfs/dbraw/zinc/31/78/51/187317851.db2.gz	GBINCBKDPXKTQB-UHFFFAOYSA-N	0	3	211.309	-0.074	10	30		BBEEHN
C=CCNC(=O)[C@H](C)NCCCS(C)(=O)=O	ZINC000038048091	166388403	/nfs/dbraw/zinc/38/84/03/166388403.db2.gz	NRRSGTDGTBIBNQ-VIFPVBQESA-N	0	3	248.348	-0.299	10	30		BBEEHN
C=CCNC(=O)[C@@H](C)NCCCS(C)(=O)=O	ZINC000038048092	166382764	/nfs/dbraw/zinc/38/27/64/166382764.db2.gz	NRRSGTDGTBIBNQ-SECBINFHSA-N	0	3	248.348	-0.299	10	30		BBEEHN
C#CCNC(=O)[C@H](C)NCCCS(C)(=O)=O	ZINC000038048143	187318149	/nfs/dbraw/zinc/31/81/49/187318149.db2.gz	NNRRDUZZWJTGSC-VIFPVBQESA-N	0	3	246.332	-0.851	10	30		BBEEHN
C#CCNC(=O)[C@@H](C)NCCCS(C)(=O)=O	ZINC000038048144	166182839	/nfs/dbraw/zinc/18/28/39/166182839.db2.gz	NNRRDUZZWJTGSC-SECBINFHSA-N	0	3	246.332	-0.851	10	30		BBEEHN
N#CCNC(=O)CNC1CCC(C(N)=O)CC1	ZINC000038091988	188117357	/nfs/dbraw/zinc/11/73/57/188117357.db2.gz	MSGWKKUAWSTGJR-UHFFFAOYSA-N	0	3	238.291	-0.740	10	30		BBEEHN
N#CCCN(C(=O)CN1CCNCC1)C1CC1	ZINC000038099491	188291134	/nfs/dbraw/zinc/29/11/34/188291134.db2.gz	PDPNPSHVLWREPA-UHFFFAOYSA-N	0	3	236.319	-0.204	10	30		BBEEHN
N=C(N)NN=Cc1cccc(C(N)=O)c1	ZINC000038762099	181302611	/nfs/dbraw/zinc/30/26/11/181302611.db2.gz	TZADBWLTGCWGKB-WLRTZDKTSA-N	0	3	205.221	-0.607	10	30		BBEEHN
C#CCN1CCC[C@H]1C(=O)N1CCNCC1	ZINC000040508424	188396623	/nfs/dbraw/zinc/39/66/23/188396623.db2.gz	SEFVCKRHFJDHCU-NSHDSACASA-N	0	3	221.304	-0.484	10	30		BBEEHN
N/C(=N\O)c1ccc(N2CCNCC2)nc1	ZINC000040538660	526807018	/nfs/dbraw/zinc/80/70/18/526807018.db2.gz	ILBLCLQPGWRLFO-UHFFFAOYSA-N	0	3	221.264	-0.414	10	30		BBEEHN
CC(=O)NC1(/C(N)=N\O)CCN(C)CC1	ZINC000041662913	188476835	/nfs/dbraw/zinc/47/68/35/188476835.db2.gz	FACHJLNJAIQDKR-UHFFFAOYSA-N	0	3	214.269	-0.667	10	30		BBEEHN
CCCN(CCN(C)C)C(=O)C/C(N)=N/O	ZINC000041684359	169155103	/nfs/dbraw/zinc/15/51/03/169155103.db2.gz	OFCGHTGSLBLDQM-UHFFFAOYSA-N	0	3	230.312	-0.077	10	30		BBEEHN
C[C@H](C(=O)N(C)C[C@H](C)C#N)N1CCNCC1	ZINC000042461446	176552195	/nfs/dbraw/zinc/55/21/95/176552195.db2.gz	RXHMYUVRZPHUHK-GHMZBOCLSA-N	0	3	238.335	-0.102	10	30		BBEEHN
C#CCNC(=O)[C@@H](C)N[C@@H]1CCN(C)C1	ZINC000042547210	166183328	/nfs/dbraw/zinc/18/33/28/166183328.db2.gz	LXLJLSHSWSGZHQ-NXEZZACHSA-N	0	3	209.293	-0.582	10	30		BBEEHN
C#CCNC(=O)[C@@H](C)N[C@H]1CCN(C)C1	ZINC000042547216	166183063	/nfs/dbraw/zinc/18/30/63/166183063.db2.gz	LXLJLSHSWSGZHQ-ZJUUUORDSA-N	0	3	209.293	-0.582	10	30		BBEEHN
C#CCN1CCC(N[C@H](C)C(=O)NC)CC1	ZINC000042561983	188216711	/nfs/dbraw/zinc/21/67/11/188216711.db2.gz	CJPQLXLLARFEGB-SNVBAGLBSA-N	0	3	223.320	-0.192	10	30		BBEEHN
CN(C)C(C)(C)CNC(=O)C(=O)NCC#N	ZINC000043412080	172393281	/nfs/dbraw/zinc/39/32/81/172393281.db2.gz	IILRJGDKRWWHJE-UHFFFAOYSA-N	0	3	226.280	-0.917	10	30		BBEEHN
NCC#Cc1cncc(S(N)(=O)=O)c1	ZINC000044257971	181348634	/nfs/dbraw/zinc/34/86/34/181348634.db2.gz	IVRHWIBREIFTQR-UHFFFAOYSA-N	0	3	211.246	-0.961	10	30		BBEEHN
CN1CCC[C@H](CNS(=O)(=O)CC#N)C1	ZINC000044539095	173042939	/nfs/dbraw/zinc/04/29/39/173042939.db2.gz	YTLFVSIJVVRLAP-SECBINFHSA-N	0	3	231.321	-0.229	10	30		BBEEHN
CC(C)[C@@H](CN(C)C)NC(=O)C(=O)NCC#N	ZINC000049223436	167394667	/nfs/dbraw/zinc/39/46/67/167394667.db2.gz	PHUKUNLWUWVLJN-SECBINFHSA-N	0	3	240.307	-0.671	10	30		BBEEHN
CC(C)[C@H](CN(C)C)NC(=O)C(=O)NCC#N	ZINC000049223440	188124249	/nfs/dbraw/zinc/12/42/49/188124249.db2.gz	PHUKUNLWUWVLJN-VIFPVBQESA-N	0	3	240.307	-0.671	10	30		BBEEHN
C#CCNC(=O)[C@H](C)N[C@H](C)Cn1ccnc1	ZINC000049235481	187357170	/nfs/dbraw/zinc/35/71/70/187357170.db2.gz	DRDZBFJNCLPFKV-MNOVXSKESA-N	0	3	234.303	-0.001	10	30		BBEEHN
NCC#Cc1ccccc1CN1CCNC(=O)C1	ZINC000049608689	181346270	/nfs/dbraw/zinc/34/62/70/181346270.db2.gz	PLPSCHZMPPFOGZ-UHFFFAOYSA-N	0	3	243.310	-0.071	10	30		BBEEHN
NCC#Cc1ccc(CN2CCNC(=O)C2)cc1	ZINC000049608690	181346076	/nfs/dbraw/zinc/34/60/76/181346076.db2.gz	IVQVZTUHOUGNLP-UHFFFAOYSA-N	0	3	243.310	-0.071	10	30		BBEEHN
NCC#Cc1cccc(CN2CCNC(=O)C2)c1	ZINC000049608695	181346487	/nfs/dbraw/zinc/34/64/87/181346487.db2.gz	IPXRGXCASICUEH-UHFFFAOYSA-N	0	3	243.310	-0.071	10	30		BBEEHN
NCC#Cc1ccccc1CN(CCO)CCO	ZINC000049609497	181346652	/nfs/dbraw/zinc/34/66/52/181346652.db2.gz	ATRQVEQPPDBLRX-UHFFFAOYSA-N	0	3	248.326	-0.217	10	30		BBEEHN
NCC#Cc1cncc(C(=O)N2CCOCC2)c1	ZINC000049629236	181347936	/nfs/dbraw/zinc/34/79/36/181347936.db2.gz	UZVKTYWIHWMRRX-UHFFFAOYSA-N	0	3	245.282	-0.136	10	30		BBEEHN
COCCNC(=O)c1cncc(C#CCN)c1	ZINC000049629244	174329554	/nfs/dbraw/zinc/32/95/54/174329554.db2.gz	USGCDJVDKLRHPM-UHFFFAOYSA-N	0	3	233.271	-0.232	10	30		BBEEHN
C#CCNS(=O)(=O)C[C@@H]1CCCCN1	ZINC000049630486	188327531	/nfs/dbraw/zinc/32/75/31/188327531.db2.gz	OLKLPKAVCIPYEI-VIFPVBQESA-N	0	3	216.306	-0.319	10	30		BBEEHN
C#CCNS(=O)(=O)C[C@H]1CCCCN1	ZINC000049630487	188327646	/nfs/dbraw/zinc/32/76/46/188327646.db2.gz	OLKLPKAVCIPYEI-SECBINFHSA-N	0	3	216.306	-0.319	10	30		BBEEHN
C#CCNS(=O)(=O)[C@@H]1CCCNC1	ZINC000049631643	188399761	/nfs/dbraw/zinc/39/97/61/188399761.db2.gz	VIJDTGQTFLRWQS-MRVPVSSYSA-N	0	3	202.279	-0.709	10	30		BBEEHN
N#Cc1cc(N)cnc1N1CCNCC1	ZINC000050607347	132359302	/nfs/dbraw/zinc/35/93/02/132359302.db2.gz	YIZDMXOWEZDHAN-UHFFFAOYSA-N	0	3	203.249	-0.055	10	30		BBEEHN
N#CCNC(=O)CN[C@@H]1CCCC[C@H]1O	ZINC000052013077	398017669	/nfs/dbraw/zinc/01/76/69/398017669.db2.gz	GWORMEZABQFWBP-RKDXNWHRSA-N	0	3	211.265	-0.481	10	30		BBEEHN
N#CCNC(=O)CN[C@H]1CCCC[C@@H]1O	ZINC000052013079	188156486	/nfs/dbraw/zinc/15/64/86/188156486.db2.gz	GWORMEZABQFWBP-IUCAKERBSA-N	0	3	211.265	-0.481	10	30		BBEEHN
C=C[C@H](C)N(C)CC(=O)N1CCNCC1	ZINC000052143831	188332961	/nfs/dbraw/zinc/33/29/61/188332961.db2.gz	MZVFWLVNRVZBAR-JTQLQIEISA-N	0	3	211.309	-0.076	10	30		BBEEHN
C#CCNC(=O)CN1CCC[C@@H]1CCCO	ZINC000052761766	711637178	/nfs/dbraw/zinc/63/71/78/711637178.db2.gz	FABHZCTTXOYRFV-LLVKDONJSA-N	0	3	224.304	-0.027	10	30		BBEEHN
C#CCNC(=O)CN1CCC[C@H]1CCCO	ZINC000052761767	711637223	/nfs/dbraw/zinc/63/72/23/711637223.db2.gz	FABHZCTTXOYRFV-NSHDSACASA-N	0	3	224.304	-0.027	10	30		BBEEHN
C=CCN1CCN(C(=O)[C@@H](N)CCOC)CC1	ZINC000052809557	166356704	/nfs/dbraw/zinc/35/67/04/166356704.db2.gz	YQCSSZVJQWOQPI-NSHDSACASA-N	0	3	241.335	-0.320	10	30		BBEEHN
C=CCN1CCN(C(=O)[C@H](N)CCOC)CC1	ZINC000052809558	166355682	/nfs/dbraw/zinc/35/56/82/166355682.db2.gz	YQCSSZVJQWOQPI-LLVKDONJSA-N	0	3	241.335	-0.320	10	30		BBEEHN
C#CCNCCN1CCS(=O)CC1	ZINC000053429028	166188174	/nfs/dbraw/zinc/18/81/74/166188174.db2.gz	MRPAQGGOVNIQOQ-UHFFFAOYSA-N	0	3	200.307	-0.727	10	30		BBEEHN
C#CCNC[C@H](C)N1CCS(=O)(=O)CC1	ZINC000053491577	187306267	/nfs/dbraw/zinc/30/62/67/187306267.db2.gz	KXBFLWHNHIMUAQ-JTQLQIEISA-N	0	3	230.333	-0.672	10	30		BBEEHN
C#CCNC[C@@H](C)N1CCS(=O)(=O)CC1	ZINC000053491579	166187550	/nfs/dbraw/zinc/18/75/50/166187550.db2.gz	KXBFLWHNHIMUAQ-SNVBAGLBSA-N	0	3	230.333	-0.672	10	30		BBEEHN
C#CCNC[C@H](C)N1CCS(=O)CC1	ZINC000053495972	188341579	/nfs/dbraw/zinc/34/15/79/188341579.db2.gz	IQUVLDQKTGMTHG-JTQLQIEISA-N	0	3	214.334	-0.338	10	30		BBEEHN
C#CCNC[C@@H](C)N1CCS(=O)CC1	ZINC000053495973	166188140	/nfs/dbraw/zinc/18/81/40/166188140.db2.gz	IQUVLDQKTGMTHG-SNVBAGLBSA-N	0	3	214.334	-0.338	10	30		BBEEHN
C#CCN1CCN(C(=O)[C@@H](C)NC)CC1	ZINC000054075466	188174935	/nfs/dbraw/zinc/17/49/35/188174935.db2.gz	KZSIWRZWRAPITI-SNVBAGLBSA-N	0	3	209.293	-0.628	10	30		BBEEHN
C=CCN1CCN(C(=O)[C@H](C)NC)CC1	ZINC000054076021	166355372	/nfs/dbraw/zinc/35/53/72/166355372.db2.gz	NFDLGSNLCGLEAF-JTQLQIEISA-N	0	3	211.309	-0.076	10	30		BBEEHN
C=CCN1CCN(C(=O)[C@@H](C)NC)CC1	ZINC000054076022	166354623	/nfs/dbraw/zinc/35/46/23/166354623.db2.gz	NFDLGSNLCGLEAF-SNVBAGLBSA-N	0	3	211.309	-0.076	10	30		BBEEHN
CC(C)CN1CCN(/C(N)=N/O)CC1	ZINC000055085528	346626586	/nfs/dbraw/zinc/62/65/86/346626586.db2.gz	WXLIUOUITFYDCZ-UHFFFAOYSA-N	0	3	200.286	-0.036	10	30		BBEEHN
CN1CC(=O)[N-]C1=NC(=O)[C@@H]1CCC[NH2+]C1	ZINC000057214311	188301865	/nfs/dbraw/zinc/30/18/65/188301865.db2.gz	UKVOLPGJLYWKEY-SSDOTTSWSA-N	0	3	224.264	-0.230	10	30		BBEEHN
CN1CC(=O)[N-]C1=NC(=O)[C@H]1CCC[NH2+]C1	ZINC000057214313	384932221	/nfs/dbraw/zinc/93/22/21/384932221.db2.gz	UKVOLPGJLYWKEY-ZETCQYMHSA-N	0	3	224.264	-0.230	10	30		BBEEHN
C=CCNC(=O)[C@H](C)NCCN(C)CCOC	ZINC000061378868	166389284	/nfs/dbraw/zinc/38/92/84/166389284.db2.gz	PCHCMPJIRFPQMA-NSHDSACASA-N	0	3	243.351	-0.155	10	30		BBEEHN
C=CCNC(=O)[C@@H](C)NCCN(C)CCOC	ZINC000061378871	166383008	/nfs/dbraw/zinc/38/30/08/166383008.db2.gz	PCHCMPJIRFPQMA-LLVKDONJSA-N	0	3	243.351	-0.155	10	30		BBEEHN
COCCN(C)CCNC(=O)[C@@H](C)/C(N)=N/O	ZINC000061400368	174277553	/nfs/dbraw/zinc/27/75/53/174277553.db2.gz	VNVCHIBMCRLEBS-QMMMGPOBSA-N	0	3	246.311	-0.937	10	30		BBEEHN
COCCN(C)CCNC(=O)[C@H](C)/C(N)=N/O	ZINC000061400370	174277417	/nfs/dbraw/zinc/27/74/17/174277417.db2.gz	VNVCHIBMCRLEBS-MRVPVSSYSA-N	0	3	246.311	-0.937	10	30		BBEEHN
NCC#Cc1cncc(C(=O)N2CC[C@H](O)C2)c1	ZINC000061713464	181347219	/nfs/dbraw/zinc/34/72/19/181347219.db2.gz	STYMKXPOVUNYBB-LBPRGKRZSA-N	0	3	245.282	-0.401	10	30		BBEEHN
NCC#Cc1cncc(C(=O)N2CC[C@@H](O)C2)c1	ZINC000061713465	181347758	/nfs/dbraw/zinc/34/77/58/181347758.db2.gz	STYMKXPOVUNYBB-GFCCVEGCSA-N	0	3	245.282	-0.401	10	30		BBEEHN
NCC#Cc1ccc(C(=O)N2CCOCC2)nc1	ZINC000061871503	181346522	/nfs/dbraw/zinc/34/65/22/181346522.db2.gz	XIQVOYFECPTSJE-UHFFFAOYSA-N	0	3	245.282	-0.136	10	30		BBEEHN
N#C[C@H]1CCC[C@H]1NC(=O)CN1CCNCC1	ZINC000061890694	181069186	/nfs/dbraw/zinc/06/91/86/181069186.db2.gz	WTLKSGAOGOBATG-GHMZBOCLSA-N	0	3	236.319	-0.300	10	30		BBEEHN
N#C[C@@H]1CCC[C@H]1NC(=O)CN1CCNCC1	ZINC000061890695	181060056	/nfs/dbraw/zinc/06/00/56/181060056.db2.gz	WTLKSGAOGOBATG-WDEREUQCSA-N	0	3	236.319	-0.300	10	30		BBEEHN
N#C[C@H]1CCC[C@@H]1NC(=O)CN1CCNCC1	ZINC000061890696	181068413	/nfs/dbraw/zinc/06/84/13/181068413.db2.gz	WTLKSGAOGOBATG-MNOVXSKESA-N	0	3	236.319	-0.300	10	30		BBEEHN
N#C[C@@H]1CCC[C@@H]1NC(=O)CN1CCNCC1	ZINC000061890697	181060181	/nfs/dbraw/zinc/06/01/81/181060181.db2.gz	WTLKSGAOGOBATG-QWRGUYRKSA-N	0	3	236.319	-0.300	10	30		BBEEHN
C#CCNCCN1CCn2ccnc2C1	ZINC000062326797	166188089	/nfs/dbraw/zinc/18/80/89/166188089.db2.gz	CLNLMTREBUHABJ-UHFFFAOYSA-N	0	3	204.277	-0.079	10	30		BBEEHN
N#C[C@@H](N)CCN1CCC(C(N)=O)CC1	ZINC000062368269	181055587	/nfs/dbraw/zinc/05/55/87/181055587.db2.gz	JLGGHOAKZPBJJU-VIFPVBQESA-N	0	3	210.281	-0.575	10	30		BBEEHN
N#C[C@H](N)CCN1CCC(C(N)=O)CC1	ZINC000062368272	181064971	/nfs/dbraw/zinc/06/49/71/181064971.db2.gz	JLGGHOAKZPBJJU-SECBINFHSA-N	0	3	210.281	-0.575	10	30		BBEEHN
N#C[C@@H](N)CCN1CCC[C@H](C(N)=O)C1	ZINC000062368451	181055110	/nfs/dbraw/zinc/05/51/10/181055110.db2.gz	OLMNZPKLTAFAHF-IUCAKERBSA-N	0	3	210.281	-0.575	10	30		BBEEHN
N#C[C@@H](N)CCN1CCC[C@@H](C(N)=O)C1	ZINC000062368455	181055401	/nfs/dbraw/zinc/05/54/01/181055401.db2.gz	OLMNZPKLTAFAHF-BDAKNGLRSA-N	0	3	210.281	-0.575	10	30		BBEEHN
C[C@@H](/C(N)=N/O)N1CC[C@H](N(C)C)C1	ZINC000062965885	349293414	/nfs/dbraw/zinc/29/34/14/349293414.db2.gz	VYESKJOYDPTXKL-YUMQZZPRSA-N	0	3	200.286	-0.243	10	30		BBEEHN
C[C@H](/C(N)=N/O)N1CC[C@H](N(C)C)C1	ZINC000062965886	349293371	/nfs/dbraw/zinc/29/33/71/349293371.db2.gz	VYESKJOYDPTXKL-SFYZADRCSA-N	0	3	200.286	-0.243	10	30		BBEEHN
NCC(=O)N[C@H](CCCC[NH3+])C(=O)[O-]	ZINC000071755676	181378559	/nfs/dbraw/zinc/37/85/59/181378559.db2.gz	IKAIKUBBJHFNBZ-ZCFIWIBFSA-N	0	3	203.242	-0.516	10	30	endogenous,in-man	BBEEHN
CN1CCN(C(=O)[C@H](N)CS)CC1	ZINC000075835198	173070466	/nfs/dbraw/zinc/07/04/66/173070466.db2.gz	JTWFGRNPNKNTEK-SSDOTTSWSA-N	0	3	203.311	-0.983	10	30		BBEEHN
CN1CCN(C(=O)[C@@H](N)CS)CC1	ZINC000075835200	173069452	/nfs/dbraw/zinc/06/94/52/173069452.db2.gz	JTWFGRNPNKNTEK-ZETCQYMHSA-N	0	3	203.311	-0.983	10	30		BBEEHN
C#CC[C@H](N)C(=O)NCC(OC)OC	ZINC000083343358	166206674	/nfs/dbraw/zinc/20/66/74/166206674.db2.gz	XAUNQHWNVFNNQH-ZETCQYMHSA-N	0	3	200.238	-0.928	10	30		BBEEHN
C#CC[C@H](N)C(=O)NCCc1cnc[nH]1	ZINC000083344657	166206307	/nfs/dbraw/zinc/20/63/07/166206307.db2.gz	ZWJDZAJSUJPLES-VIFPVBQESA-N	0	3	206.249	-0.581	10	30		BBEEHN
C#CC[C@H](N)C(=O)NCCc1c[nH]cn1	ZINC000083344657	166206303	/nfs/dbraw/zinc/20/63/03/166206303.db2.gz	ZWJDZAJSUJPLES-VIFPVBQESA-N	0	3	206.249	-0.581	10	30		BBEEHN
C=CC[C@H](N)C(=O)NCCc1cnc[nH]1	ZINC000083345447	188270318	/nfs/dbraw/zinc/27/03/18/188270318.db2.gz	OYBINEYJNHIZHY-VIFPVBQESA-N	0	3	208.265	-0.028	10	30		BBEEHN
C=CC[C@H](N)C(=O)NCCc1c[nH]cn1	ZINC000083345447	188270317	/nfs/dbraw/zinc/27/03/17/188270317.db2.gz	OYBINEYJNHIZHY-VIFPVBQESA-N	0	3	208.265	-0.028	10	30		BBEEHN
C#CC[C@H](N)C(=O)NCCCC(=O)OC	ZINC000083346923	166206571	/nfs/dbraw/zinc/20/65/71/166206571.db2.gz	VSXUTQFFTXHNEV-QMMMGPOBSA-N	0	3	212.249	-0.594	10	30		BBEEHN
C#CC[C@H](N)C(=O)NCCC(=O)OCC	ZINC000083346924	166206845	/nfs/dbraw/zinc/20/68/45/166206845.db2.gz	MDWIEKCCYIRXKS-QMMMGPOBSA-N	0	3	212.249	-0.594	10	30		BBEEHN
C=CC[C@H](N)C(=O)NCCC(=O)OCC	ZINC000083347792	187268417	/nfs/dbraw/zinc/26/84/17/187268417.db2.gz	RRWWARHNEFSOJI-QMMMGPOBSA-N	0	3	214.265	-0.041	10	30		BBEEHN
C#CC[C@H](N)C(=O)NCCCn1ccnc1	ZINC000083350464	166206598	/nfs/dbraw/zinc/20/65/98/166206598.db2.gz	SMTTYXZJJHQIGB-JTQLQIEISA-N	0	3	220.276	-0.260	10	30		BBEEHN
C#CC[C@H](N)C(=O)NC[C@H]1CCCN1CC	ZINC000083352872	166206833	/nfs/dbraw/zinc/20/68/33/166206833.db2.gz	LUXVRKKFFYURHL-MNOVXSKESA-N	0	3	223.320	-0.063	10	30		BBEEHN
C=CC[C@H](N)C(=O)NCCN1CCOCC1	ZINC000083355517	188270640	/nfs/dbraw/zinc/27/06/40/188270640.db2.gz	BKECFUFWLAPVBY-JTQLQIEISA-N	0	3	227.308	-0.662	10	30		BBEEHN
C#CC[C@H](N)C(=O)NCCCN1CCOCC1	ZINC000083367226	166206268	/nfs/dbraw/zinc/20/62/68/166206268.db2.gz	WZSJHDWAUAEKLX-NSHDSACASA-N	0	3	239.319	-0.825	10	30		BBEEHN
C=CC[C@H](N)C(=O)NCCCN1CCOCC1	ZINC000083369648	188270575	/nfs/dbraw/zinc/27/05/75/188270575.db2.gz	WOMOLHKSMJNCEP-NSHDSACASA-N	0	3	241.335	-0.272	10	30		BBEEHN
C=CCNC(=O)C(C)(C)N1CCNCC1	ZINC000087638901	367946889	/nfs/dbraw/zinc/94/68/89/367946889.db2.gz	PRKJCTSDNHMVHN-UHFFFAOYSA-N	0	3	211.309	-0.028	10	30		BBEEHN
C#CCNC(=O)C(C)(C)N1CCNCC1	ZINC000087638902	322922423	/nfs/dbraw/zinc/92/24/23/322922423.db2.gz	RJJKDWQMXKKTIJ-UHFFFAOYSA-N	0	3	209.293	-0.580	10	30		BBEEHN
CCN(CCC[NH+](C)C)CCNC(=O)/C=N/[O-]	ZINC000095115844	521008084	/nfs/dbraw/zinc/00/80/84/521008084.db2.gz	JAGGFPYFVPFKOA-JLHYYAGUSA-N	0	3	244.339	-0.164	10	30		BBEEHN
CC1=c2[nH]c3c(c2CCN1)C=CC(=O)C=3	ZINC000100018523	168139275	/nfs/dbraw/zinc/13/92/75/168139275.db2.gz	CRQDWQWZCNKKAC-UHFFFAOYSA-N	0	3	200.241	-0.335	10	30	aggregator,biogenic,in-vitro	BBEEHN
COCCCN1CCN([C@@H](C)/C(N)=N/O)CC1	ZINC000104055277	174231777	/nfs/dbraw/zinc/23/17/77/174231777.db2.gz	FXNXZQRMQRPENU-JTQLQIEISA-N	0	3	244.339	-0.225	10	30		BBEEHN
COCCCN1CCN([C@H](C)/C(N)=N/O)CC1	ZINC000104055281	174230549	/nfs/dbraw/zinc/23/05/49/174230549.db2.gz	FXNXZQRMQRPENU-SNVBAGLBSA-N	0	3	244.339	-0.225	10	30		BBEEHN
N/C(CN1CCN(C[C@@H]2CCOC2)CC1)=N\O	ZINC000104059668	181182927	/nfs/dbraw/zinc/18/29/27/181182927.db2.gz	OFKCSLYBIATFCM-JTQLQIEISA-N	0	3	242.323	-0.613	10	30		BBEEHN
N/C(CN1CCN(C[C@H]2CCOC2)CC1)=N\O	ZINC000104059672	181182891	/nfs/dbraw/zinc/18/28/91/181182891.db2.gz	OFKCSLYBIATFCM-SNVBAGLBSA-N	0	3	242.323	-0.613	10	30		BBEEHN
C#CCNC(=O)[C@@H](C)NCCc1nncn1C	ZINC000104064669	166182791	/nfs/dbraw/zinc/18/27/91/166182791.db2.gz	ULVBGLIMYMBETP-SECBINFHSA-N	0	3	235.291	-0.915	10	30		BBEEHN
C#CCNC(=O)[C@H](C)NCCn1cc(C)cn1	ZINC000105881785	136363783	/nfs/dbraw/zinc/36/37/83/136363783.db2.gz	OYLGNDPANDKTNA-NSHDSACASA-N	0	3	234.303	-0.081	10	30		BBEEHN
C#CCNC(=O)[C@@H](C)NCCn1cc(C)cn1	ZINC000105881789	136363583	/nfs/dbraw/zinc/36/35/83/136363583.db2.gz	OYLGNDPANDKTNA-LLVKDONJSA-N	0	3	234.303	-0.081	10	30		BBEEHN
C=CCNC(=O)CN1CCO[C@H](CN(C)C)C1	ZINC000105926554	136363863	/nfs/dbraw/zinc/36/38/63/136363863.db2.gz	AOMCMJFAFZRNMS-LLVKDONJSA-N	0	3	241.335	-0.449	10	30		BBEEHN
C=CCNC(=O)CN1CCO[C@@H](CN(C)C)C1	ZINC000105926557	384890783	/nfs/dbraw/zinc/89/07/83/384890783.db2.gz	AOMCMJFAFZRNMS-NSHDSACASA-N	0	3	241.335	-0.449	10	30		BBEEHN
C#CCNC(=O)[C@H](C)NC[C@@H]1CN(C)CCO1	ZINC000105933625	136363906	/nfs/dbraw/zinc/36/39/06/136363906.db2.gz	SJZTVQCWKFZUOF-WDEREUQCSA-N	0	3	239.319	-0.956	10	30		BBEEHN
C#CCNC(=O)[C@@H](C)NC[C@@H]1CN(C)CCO1	ZINC000105933627	136363857	/nfs/dbraw/zinc/36/38/57/136363857.db2.gz	SJZTVQCWKFZUOF-GHMZBOCLSA-N	0	3	239.319	-0.956	10	30		BBEEHN
C#CCNC(=O)[C@H](C)NC[C@H]1CN(C)CCO1	ZINC000105933629	136363976	/nfs/dbraw/zinc/36/39/76/136363976.db2.gz	SJZTVQCWKFZUOF-QWRGUYRKSA-N	0	3	239.319	-0.956	10	30		BBEEHN
C#CCNC(=O)[C@@H](C)NC[C@H]1CN(C)CCO1	ZINC000105933632	136364000	/nfs/dbraw/zinc/36/40/00/136364000.db2.gz	SJZTVQCWKFZUOF-MNOVXSKESA-N	0	3	239.319	-0.956	10	30		BBEEHN
CCn1c(N=CN(C)C)cc(=O)[nH]c1=O	ZINC000113368912	523091863	/nfs/dbraw/zinc/09/18/63/523091863.db2.gz	CKBHZDKYMHOLNJ-UXBLZVDNSA-N	0	3	210.237	-0.222	10	30		BBEEHN
C#CCNC(=O)N1CCO[C@H](CN(C)C)C1	ZINC000117022312	384135112	/nfs/dbraw/zinc/13/51/12/384135112.db2.gz	WGHYTPKZFMJXRT-SNVBAGLBSA-N	0	3	225.292	-0.408	10	30		BBEEHN
C#CCNC(=O)N1CCO[C@@H](CN(C)C)C1	ZINC000117022315	384132978	/nfs/dbraw/zinc/13/29/78/384132978.db2.gz	WGHYTPKZFMJXRT-JTQLQIEISA-N	0	3	225.292	-0.408	10	30		BBEEHN
C=CCN(CC=C)C(=O)Cn1cc(CN)nn1	ZINC000123003351	411438014	/nfs/dbraw/zinc/43/80/14/411438014.db2.gz	FCRJWROLKWSESO-UHFFFAOYSA-N	0	3	235.291	-0.063	10	30		BBEEHN
C#CCN(C)S(=O)(=O)[C@@H]1CCCNC1	ZINC000130494740	363075638	/nfs/dbraw/zinc/07/56/38/363075638.db2.gz	AKJQBVPSNGVDKV-SECBINFHSA-N	0	3	216.306	-0.367	10	30		BBEEHN
C#CCN(C)S(=O)(=O)[C@H]1CCCNC1	ZINC000130494942	363075647	/nfs/dbraw/zinc/07/56/47/363075647.db2.gz	AKJQBVPSNGVDKV-VIFPVBQESA-N	0	3	216.306	-0.367	10	30		BBEEHN
C#CCNC(=O)[C@H](C)N[C@@H]1CCO[C@@H]1C	ZINC000134541234	364405787	/nfs/dbraw/zinc/40/57/87/364405787.db2.gz	CDFYGQVXFOPEMF-IVZWLZJFSA-N	0	3	210.277	-0.109	10	30		BBEEHN
C[C@H]1OCC[C@H]1NCC(=O)NCCC#N	ZINC000134543710	591936307	/nfs/dbraw/zinc/93/63/07/591936307.db2.gz	UMHXJDWZYCBXNF-RKDXNWHRSA-N	0	3	211.265	-0.217	10	30		BBEEHN
CCN1CCO[C@H](CNC(=O)C(C)C#N)C1	ZINC000134882490	342914517	/nfs/dbraw/zinc/91/45/17/342914517.db2.gz	YGBZNCJJWSNMTH-VHSXEESVSA-N	0	3	225.292	-0.017	10	30		BBEEHN
CCN1CCO[C@@H](CNC(=O)C(C)C#N)C1	ZINC000134882507	342914321	/nfs/dbraw/zinc/91/43/21/342914321.db2.gz	YGBZNCJJWSNMTH-UWVGGRQHSA-N	0	3	225.292	-0.017	10	30		BBEEHN
CC(C(=O)N[C@@H](C)C#N)S(C)(=O)=O	ZINC000157020681	385052421	/nfs/dbraw/zinc/05/24/21/385052421.db2.gz	KJGOJYLCEZFXBP-NTSWFWBYSA-N	0	3	204.251	-0.552	10	30		BBEEHN
CC(C(=O)N[C@H](C)C#N)S(C)(=O)=O	ZINC000157020841	384495386	/nfs/dbraw/zinc/49/53/86/384495386.db2.gz	KJGOJYLCEZFXBP-PHDIDXHHSA-N	0	3	204.251	-0.552	10	30		BBEEHN
CC(C(=O)N[C@@H](C)C#N)S(C)(=O)=O	ZINC000157020994	384538737	/nfs/dbraw/zinc/53/87/37/384538737.db2.gz	KJGOJYLCEZFXBP-WDSKDSINSA-N	0	3	204.251	-0.552	10	30		BBEEHN
CC(C(=O)N[C@H](C)C#N)S(C)(=O)=O	ZINC000157021145	384534139	/nfs/dbraw/zinc/53/41/39/384534139.db2.gz	KJGOJYLCEZFXBP-RITPCOANSA-N	0	3	204.251	-0.552	10	30		BBEEHN
C#C[C@H](C)NS(=O)(=O)[C@@H]1CCCNC1	ZINC000158974997	346887474	/nfs/dbraw/zinc/88/74/74/346887474.db2.gz	QRPOVOXEJYEKGX-DTWKUNHWSA-N	0	3	216.306	-0.321	10	30		BBEEHN
C#C[C@@H](C)NS(=O)(=O)[C@@H]1CCCNC1	ZINC000158975132	346888128	/nfs/dbraw/zinc/88/81/28/346888128.db2.gz	QRPOVOXEJYEKGX-RKDXNWHRSA-N	0	3	216.306	-0.321	10	30		BBEEHN
C#C[C@H](C)NS(=O)(=O)[C@H]1CCCNC1	ZINC000158975281	346888091	/nfs/dbraw/zinc/88/80/91/346888091.db2.gz	QRPOVOXEJYEKGX-IUCAKERBSA-N	0	3	216.306	-0.321	10	30		BBEEHN
C#C[C@@H](C)NS(=O)(=O)[C@H]1CCCNC1	ZINC000158975426	346888049	/nfs/dbraw/zinc/88/80/49/346888049.db2.gz	QRPOVOXEJYEKGX-BDAKNGLRSA-N	0	3	216.306	-0.321	10	30		BBEEHN
C#CCNC(=O)[C@H](C)N1CC[C@H](CCO)C1	ZINC000161597981	387251011	/nfs/dbraw/zinc/25/10/11/387251011.db2.gz	IYYNNRBWZUDWQN-WDEREUQCSA-N	0	3	224.304	-0.171	10	30		BBEEHN
C#CCNC(=O)[C@@H](C)N1CC[C@H](CCO)C1	ZINC000161598109	387249951	/nfs/dbraw/zinc/24/99/51/387249951.db2.gz	IYYNNRBWZUDWQN-GHMZBOCLSA-N	0	3	224.304	-0.171	10	30		BBEEHN
CN[C@H](C)C(=O)N1CCN(CCC#N)CC1	ZINC000168042785	351271859	/nfs/dbraw/zinc/27/18/59/351271859.db2.gz	SFEZHSMCRIJFBV-SNVBAGLBSA-N	0	3	224.308	-0.348	10	30		BBEEHN
CN1CCN(C)C1=NN=C1N(C)CCN1C	ZINC000169593958	346766347	/nfs/dbraw/zinc/76/63/47/346766347.db2.gz	WYIGQEYIGGVIJO-UHFFFAOYSA-N	0	3	224.312	-0.632	10	30		BBEEHN
C#CCNC(=O)[C@H](C)N1CCN2CCC[C@@H]2C1	ZINC000171642533	134257772	/nfs/dbraw/zinc/25/77/72/134257772.db2.gz	GKJMBYLKQAAQLM-NWDGAFQWSA-N	0	3	235.331	-0.096	10	30		BBEEHN
C#CCNC(=O)[C@@H](C)N1CCN2CCC[C@@H]2C1	ZINC000171642540	134257719	/nfs/dbraw/zinc/25/77/19/134257719.db2.gz	GKJMBYLKQAAQLM-VXGBXAGGSA-N	0	3	235.331	-0.096	10	30		BBEEHN
N/C(=N/O)C(=O)NCCN1CCCCCC1	ZINC000221297342	350205092	/nfs/dbraw/zinc/20/50/92/350205092.db2.gz	VYOSIZMQOKUVFJ-UHFFFAOYSA-N	0	3	228.296	-0.275	10	30		BBEEHN
C#CCNC(=O)[C@@H](C)N[C@@H]1CCO[C@@H]1C	ZINC000226439284	388719258	/nfs/dbraw/zinc/71/92/58/388719258.db2.gz	CDFYGQVXFOPEMF-OPRDCNLKSA-N	0	3	210.277	-0.109	10	30		BBEEHN
C#CCNC(=O)[C@@H](C)N1CC[C@@H](CCO)C1	ZINC000227570254	388753604	/nfs/dbraw/zinc/75/36/04/388753604.db2.gz	IYYNNRBWZUDWQN-MNOVXSKESA-N	0	3	224.304	-0.171	10	30		BBEEHN
C#CCNC(=O)[C@H](C)N1CC[C@@H](CCO)C1	ZINC000227570262	388754080	/nfs/dbraw/zinc/75/40/80/388754080.db2.gz	IYYNNRBWZUDWQN-QWRGUYRKSA-N	0	3	224.304	-0.171	10	30		BBEEHN
Cn1nnc(Br)c1C#CCN	ZINC000236101793	346196150	/nfs/dbraw/zinc/19/61/50/346196150.db2.gz	JRSRUMWPFFAKOQ-UHFFFAOYSA-N	0	3	215.054	-0.112	10	30		BBEEHN
C=C(CN)CN1CCCS(=O)(=O)CC1	ZINC000236238339	344324733	/nfs/dbraw/zinc/32/47/33/344324733.db2.gz	OIRBDKNHTQTTGW-UHFFFAOYSA-N	0	3	218.322	-0.378	10	30		BBEEHN
C#CCNC(=O)[C@@H](C)N1CCN2CCC[C@H]2C1	ZINC000247069154	359192889	/nfs/dbraw/zinc/19/28/89/359192889.db2.gz	GKJMBYLKQAAQLM-NEPJUHHUSA-N	0	3	235.331	-0.096	10	30		BBEEHN
C#CCNC(=O)[C@H](C)N1CCN2CCC[C@H]2C1	ZINC000247069175	359192412	/nfs/dbraw/zinc/19/24/12/359192412.db2.gz	GKJMBYLKQAAQLM-RYUDHWBXSA-N	0	3	235.331	-0.096	10	30		BBEEHN
N=C(N)N=NC1CCCS(=O)(=O)C1	ZINC000252459793	363265430	/nfs/dbraw/zinc/26/54/30/363265430.db2.gz	WBHGZEOPOQYTAU-UHFFFAOYSA-N	0	3	204.255	-0.966	10	30		BBEEHN
COc1c(C=NNC(=N)N)c(C)nn1C	ZINC000252893431	644922296	/nfs/dbraw/zinc/92/22/96/644922296.db2.gz	QPRXIRSEODVDOM-UHFFFAOYSA-N	0	3	210.241	-0.446	10	30		BBEEHN
CCN1CCO[C@H](CNC(=O)C(C)C#N)C1	ZINC000252895115	370139730	/nfs/dbraw/zinc/13/97/30/370139730.db2.gz	YGBZNCJJWSNMTH-NXEZZACHSA-N	0	3	225.292	-0.017	10	30		BBEEHN
CCN1CCO[C@@H](CNC(=O)C(C)C#N)C1	ZINC000252895117	370139409	/nfs/dbraw/zinc/13/94/09/370139409.db2.gz	YGBZNCJJWSNMTH-ZJUUUORDSA-N	0	3	225.292	-0.017	10	30		BBEEHN
COC(=O)c1nc(C#N)c(N2CCNCC2)o1	ZINC000261192846	386012077	/nfs/dbraw/zinc/01/20/77/386012077.db2.gz	KXEGLHLNZOFCKU-UHFFFAOYSA-N	0	3	236.231	-0.258	10	30		BBEEHN
C=C(Cl)CNC(=O)COC1CNC1	ZINC000261527528	135152336	/nfs/dbraw/zinc/15/23/36/135152336.db2.gz	CFTBPMWFBFXCAC-UHFFFAOYSA-N	0	3	204.657	-0.157	10	30		BBEEHN
C=C(Br)CNC(=O)COC1CNC1	ZINC000261527822	135152993	/nfs/dbraw/zinc/15/29/93/135152993.db2.gz	HNHMAISOVCGBOD-UHFFFAOYSA-N	0	3	249.108	0.000	10	30		BBEEHN
CNC(NCc1cnc(C)[n-]c1=O)=[NH+]C	ZINC000262162392	135283146	/nfs/dbraw/zinc/28/31/46/135283146.db2.gz	BECDNEBNBPCJND-UHFFFAOYSA-N	0	3	209.253	-0.215	10	30		BBEEHN
COCCNC(=[NH2+])NCc1cnc(C)[n-]c1=O	ZINC000262262711	135288142	/nfs/dbraw/zinc/28/81/42/135288142.db2.gz	RJPPRYRXFIENCW-UHFFFAOYSA-N	0	3	239.279	-0.459	10	30		BBEEHN
Cc1ncc(CNC(=[NH2+])N(C)C)c(=O)[n-]1	ZINC000262298282	135291544	/nfs/dbraw/zinc/29/15/44/135291544.db2.gz	ZBEZFGWHOQPQGQ-UHFFFAOYSA-N	0	3	209.253	-0.133	10	30		BBEEHN
C=CCN1CCC(NC(=O)[C@H](N)COC)CC1	ZINC000262306867	135292527	/nfs/dbraw/zinc/29/25/27/135292527.db2.gz	OMCHJFVYYFZWPA-LLVKDONJSA-N	0	3	241.335	-0.273	10	30		BBEEHN
C=CCN1CCC(NC(=O)[C@@H](N)COC)CC1	ZINC000262306868	135292080	/nfs/dbraw/zinc/29/20/80/135292080.db2.gz	OMCHJFVYYFZWPA-NSHDSACASA-N	0	3	241.335	-0.273	10	30		BBEEHN
Cc1ncc(CNC2=[NH+]C[C@H](C)N2)c(=O)[n-]1	ZINC000262646579	135310894	/nfs/dbraw/zinc/31/08/94/135310894.db2.gz	JFWNQPIJKDLSGV-LURJTMIESA-N	0	3	221.264	-0.072	10	30		BBEEHN
Cc1ncc(CNC2=[NH+]C[C@@H](C)N2)c(=O)[n-]1	ZINC000262646580	135311503	/nfs/dbraw/zinc/31/15/03/135311503.db2.gz	JFWNQPIJKDLSGV-ZCFIWIBFSA-N	0	3	221.264	-0.072	10	30		BBEEHN
Cc1ncc(CNC2=[NH+]CCN2C)c(=O)[n-]1	ZINC000262654924	135312219	/nfs/dbraw/zinc/31/22/19/135312219.db2.gz	LHTPEZULNOHCKZ-UHFFFAOYSA-N	0	3	221.264	-0.118	10	30		BBEEHN
C#CCNC(=O)[C@H](C)N[C@H]1CCC(=O)N[C@H]1C	ZINC000282205262	135370773	/nfs/dbraw/zinc/37/07/73/135370773.db2.gz	CXYOJKJQBNVHNO-GUBZILKMSA-N	0	3	237.303	-0.619	10	30		BBEEHN
C#CCNC(=O)[C@H](C)N[C@@H]1CCC(=O)N[C@@H]1C	ZINC000282205267	135370492	/nfs/dbraw/zinc/37/04/92/135370492.db2.gz	CXYOJKJQBNVHNO-KXUCPTDWSA-N	0	3	237.303	-0.619	10	30		BBEEHN
C#CCNC(=O)[C@H](C)N[C@@H]1CCC(=O)N[C@H]1C	ZINC000282205268	135371075	/nfs/dbraw/zinc/37/10/75/135371075.db2.gz	CXYOJKJQBNVHNO-LPEHRKFASA-N	0	3	237.303	-0.619	10	30		BBEEHN
C#CCNC(=O)[C@H](C)N[C@H]1CCC(=O)N[C@@H]1C	ZINC000282205272	135371322	/nfs/dbraw/zinc/37/13/22/135371322.db2.gz	CXYOJKJQBNVHNO-UTLUCORTSA-N	0	3	237.303	-0.619	10	30		BBEEHN
C=CCNC(=O)[C@H](C)N[C@H]1CCC(=O)N[C@H]1C	ZINC000282473208	135371502	/nfs/dbraw/zinc/37/15/02/135371502.db2.gz	UVTGSOAVDBOTGQ-GUBZILKMSA-N	0	3	239.319	-0.066	10	30		BBEEHN
C=CCNC(=O)[C@H](C)N[C@@H]1CCC(=O)N[C@@H]1C	ZINC000282473211	135371775	/nfs/dbraw/zinc/37/17/75/135371775.db2.gz	UVTGSOAVDBOTGQ-KXUCPTDWSA-N	0	3	239.319	-0.066	10	30		BBEEHN
C=CCNC(=O)[C@H](C)N[C@@H]1CCC(=O)N[C@H]1C	ZINC000282473215	135372089	/nfs/dbraw/zinc/37/20/89/135372089.db2.gz	UVTGSOAVDBOTGQ-LPEHRKFASA-N	0	3	239.319	-0.066	10	30		BBEEHN
C=CCNC(=O)[C@H](C)N[C@H]1CCC(=O)N[C@@H]1C	ZINC000282473218	135372212	/nfs/dbraw/zinc/37/22/12/135372212.db2.gz	UVTGSOAVDBOTGQ-UTLUCORTSA-N	0	3	239.319	-0.066	10	30		BBEEHN
CC#CCCN1CCC[C@](O)(C(N)=O)C1	ZINC000286101203	359351511	/nfs/dbraw/zinc/35/15/11/359351511.db2.gz	IKBMSDRXIPRAQJ-LLVKDONJSA-N	0	3	210.277	-0.288	10	30		BBEEHN
CC#CCCN1CCC[C@@](O)(C(N)=O)C1	ZINC000286101207	359351587	/nfs/dbraw/zinc/35/15/87/359351587.db2.gz	IKBMSDRXIPRAQJ-NSHDSACASA-N	0	3	210.277	-0.288	10	30		BBEEHN
C#CCN(C)CCCNC(=O)[C@@H](C)NC(N)=O	ZINC000294028284	353767187	/nfs/dbraw/zinc/76/71/87/353767187.db2.gz	RGOSXJGEJDCUOY-SECBINFHSA-N	0	3	240.307	-0.886	10	30		BBEEHN
NN=C(N)N1CC(F)(F)C(F)(F)C1	ZINC000306177032	358988467	/nfs/dbraw/zinc/98/84/67/358988467.db2.gz	YYEHVWPHPOEKCC-UHFFFAOYSA-N	0	3	200.139	-0.239	10	30		BBEEHN
CN([O-])C(=O)C(C)(C)N1CC[NH2+]CC1	ZINC000306579278	360468139	/nfs/dbraw/zinc/46/81/39/360468139.db2.gz	MWGAFICYUZKWNE-UHFFFAOYSA-N	0	3	201.270	-0.482	10	30		BBEEHN
Cc1nc(C#CCNC(=O)CN)cs1	ZINC000307269477	351817534	/nfs/dbraw/zinc/81/75/34/351817534.db2.gz	GXHGZSXYIBPCRC-UHFFFAOYSA-N	0	3	209.274	-0.122	10	30		BBEEHN
CC(C#N)C(=O)NC1CS(=O)(=O)C1	ZINC000307541409	352645260	/nfs/dbraw/zinc/64/52/60/352645260.db2.gz	XTZBWLQEHITTFG-RXMQYKEDSA-N	0	3	202.235	-0.941	10	30		BBEEHN
CC(C#N)C(=O)NC1CS(=O)(=O)C1	ZINC000307541410	352645335	/nfs/dbraw/zinc/64/53/35/352645335.db2.gz	XTZBWLQEHITTFG-YFKPBYRVSA-N	0	3	202.235	-0.941	10	30		BBEEHN
NC(=O)[C@@]1(O)CCCN(CCS)C1	ZINC000307613917	352670737	/nfs/dbraw/zinc/67/07/37/352670737.db2.gz	KGTOLMAOTKAXFI-MRVPVSSYSA-N	0	3	204.295	-0.772	10	30		BBEEHN
NC(=O)[C@]1(O)CCCN(CCS)C1	ZINC000307613918	352671005	/nfs/dbraw/zinc/67/10/05/352671005.db2.gz	KGTOLMAOTKAXFI-QMMMGPOBSA-N	0	3	204.295	-0.772	10	30		BBEEHN
CNC(=O)[C@H](NCC#CCOC)C(C)C	ZINC000308905643	491140029	/nfs/dbraw/zinc/14/00/29/491140029.db2.gz	CKUXCGGSNHHBQP-SNVBAGLBSA-N	0	3	212.293	-0.004	10	30		BBEEHN
CO[C@@H]1C[C@H](CO)N(C(=O)C(C)C#N)C1	ZINC000308955545	136217106	/nfs/dbraw/zinc/21/71/06/136217106.db2.gz	ZBOBIFUEFZMVSF-DJLDLDEBSA-N	0	3	212.249	-0.246	10	30		BBEEHN
CO[C@@H]1C[C@@H](CO)N(C(=O)C(C)C#N)C1	ZINC000308955546	136217111	/nfs/dbraw/zinc/21/71/11/136217111.db2.gz	ZBOBIFUEFZMVSF-HRDYMLBCSA-N	0	3	212.249	-0.246	10	30		BBEEHN
CO[C@@H]1C[C@H](CO)N(C(=O)C(C)C#N)C1	ZINC000308955547	136217228	/nfs/dbraw/zinc/21/72/28/136217228.db2.gz	ZBOBIFUEFZMVSF-IWSPIJDZSA-N	0	3	212.249	-0.246	10	30		BBEEHN
CO[C@@H]1C[C@@H](CO)N(C(=O)C(C)C#N)C1	ZINC000308955548	136217189	/nfs/dbraw/zinc/21/71/89/136217189.db2.gz	ZBOBIFUEFZMVSF-XHNCKOQMSA-N	0	3	212.249	-0.246	10	30		BBEEHN
CO[C@@H]1C[C@@H](CO)N(CCO[C@@H](C)C#N)C1	ZINC000309521364	633185742	/nfs/dbraw/zinc/18/57/42/633185742.db2.gz	APCFFVIYRMILEG-GARJFASQSA-N	0	3	228.292	-0.003	10	30		BBEEHN
CO[C@@H]1C[C@@H](CO)N(CCO[C@H](C)C#N)C1	ZINC000309521383	633186348	/nfs/dbraw/zinc/18/63/48/633186348.db2.gz	APCFFVIYRMILEG-OUAUKWLOSA-N	0	3	228.292	-0.003	10	30		BBEEHN
N#CCC1(CN2CCC[C@](O)(C(N)=O)C2)CC1	ZINC000310325364	370334380	/nfs/dbraw/zinc/33/43/80/370334380.db2.gz	YPVWIVTUSXWIJY-GFCCVEGCSA-N	0	3	237.303	-0.008	10	30		BBEEHN
N#CCC1(CN2CCC[C@@](O)(C(N)=O)C2)CC1	ZINC000310325365	343433408	/nfs/dbraw/zinc/43/34/08/343433408.db2.gz	YPVWIVTUSXWIJY-LBPRGKRZSA-N	0	3	237.303	-0.008	10	30		BBEEHN
CC(C)(C)[C@H](O)CNCC(=O)NCC#N	ZINC000324483085	350301165	/nfs/dbraw/zinc/30/11/65/350301165.db2.gz	JJXBTHTYMGYPCI-MRVPVSSYSA-N	0	3	213.281	-0.377	10	30		BBEEHN
CC(C)(C)[C@@H](O)CNCC(=O)NCC#N	ZINC000324483086	350300961	/nfs/dbraw/zinc/30/09/61/350300961.db2.gz	JJXBTHTYMGYPCI-QMMMGPOBSA-N	0	3	213.281	-0.377	10	30		BBEEHN
C#CCN(C)CCCNC(=O)[C@@H]1CNC(=O)C1	ZINC000328133321	388531151	/nfs/dbraw/zinc/53/11/51/388531151.db2.gz	XELDJQDIUJEOML-JTQLQIEISA-N	0	3	237.303	-0.806	10	30		BBEEHN
C#CCN(C)CCCNC(=O)[C@H]1CNC(=O)C1	ZINC000328133322	388530953	/nfs/dbraw/zinc/53/09/53/388530953.db2.gz	XELDJQDIUJEOML-SNVBAGLBSA-N	0	3	237.303	-0.806	10	30		BBEEHN
C=CCNC(=O)CN[C@H]1CCC(=O)N[C@@H]1C	ZINC000336780758	353612271	/nfs/dbraw/zinc/61/22/71/353612271.db2.gz	SAALYFIGDHJFQZ-BDAKNGLRSA-N	0	3	225.292	-0.455	10	30		BBEEHN
C=CCNC(=O)CN[C@@H]1CCC(=O)N[C@H]1C	ZINC000336780759	353611890	/nfs/dbraw/zinc/61/18/90/353611890.db2.gz	SAALYFIGDHJFQZ-DTWKUNHWSA-N	0	3	225.292	-0.455	10	30		BBEEHN
C=CCNC(=O)CN[C@H]1CCC(=O)N[C@H]1C	ZINC000336780760	353611965	/nfs/dbraw/zinc/61/19/65/353611965.db2.gz	SAALYFIGDHJFQZ-IUCAKERBSA-N	0	3	225.292	-0.455	10	30		BBEEHN
C=CCNC(=O)CN[C@@H]1CCC(=O)N[C@@H]1C	ZINC000336780761	353611971	/nfs/dbraw/zinc/61/19/71/353611971.db2.gz	SAALYFIGDHJFQZ-RKDXNWHRSA-N	0	3	225.292	-0.455	10	30		BBEEHN
CO[C@@H]1C[C@H](CO)N(CCOCCC#N)C1	ZINC000339185378	365452049	/nfs/dbraw/zinc/45/20/49/365452049.db2.gz	ZPMUTWUHRUYSPM-GHMZBOCLSA-N	0	3	228.292	-0.002	10	30		BBEEHN
CO[C@H]1C[C@H](CO)N(CCOCCC#N)C1	ZINC000339185379	365452152	/nfs/dbraw/zinc/45/21/52/365452152.db2.gz	ZPMUTWUHRUYSPM-MNOVXSKESA-N	0	3	228.292	-0.002	10	30		BBEEHN
CO[C@H]1C[C@@H](CO)N(CCOCCC#N)C1	ZINC000339185380	365452239	/nfs/dbraw/zinc/45/22/39/365452239.db2.gz	ZPMUTWUHRUYSPM-QWRGUYRKSA-N	0	3	228.292	-0.002	10	30		BBEEHN
CO[C@@H]1C[C@@H](CO)N(CCOCCC#N)C1	ZINC000339185381	365452657	/nfs/dbraw/zinc/45/26/57/365452657.db2.gz	ZPMUTWUHRUYSPM-WDEREUQCSA-N	0	3	228.292	-0.002	10	30		BBEEHN
COCC#CCN[C@@H]1CCC(=O)N[C@@H]1C	ZINC000389984743	538011354	/nfs/dbraw/zinc/01/13/54/538011354.db2.gz	LKFPQZVIODOHEG-NXEZZACHSA-N	0	3	210.277	-0.107	10	30		BBEEHN
COCC#CCN[C@H]1CCC(=O)N[C@H]1C	ZINC000389984744	538011294	/nfs/dbraw/zinc/01/12/94/538011294.db2.gz	LKFPQZVIODOHEG-UWVGGRQHSA-N	0	3	210.277	-0.107	10	30		BBEEHN
COCC#CCN[C@@H]1CCC(=O)N[C@H]1C	ZINC000389984745	538011213	/nfs/dbraw/zinc/01/12/13/538011213.db2.gz	LKFPQZVIODOHEG-VHSXEESVSA-N	0	3	210.277	-0.107	10	30		BBEEHN
COCC#CCN[C@H]1CCC(=O)N[C@@H]1C	ZINC000389984746	538011191	/nfs/dbraw/zinc/01/11/91/538011191.db2.gz	LKFPQZVIODOHEG-ZJUUUORDSA-N	0	3	210.277	-0.107	10	30		BBEEHN
C=CCNC(=O)NC(=O)CN[C@H](C)COC	ZINC000390626111	371220791	/nfs/dbraw/zinc/22/07/91/371220791.db2.gz	JUFCGFOFGHBQHF-MRVPVSSYSA-N	0	3	229.280	-0.377	10	30		BBEEHN
C=CCNC(=O)NC(=O)CN[C@@H](C)COC	ZINC000390626112	371221172	/nfs/dbraw/zinc/22/11/72/371221172.db2.gz	JUFCGFOFGHBQHF-QMMMGPOBSA-N	0	3	229.280	-0.377	10	30		BBEEHN
N#Cc1cncc(NC[C@H]2CNCCO2)n1	ZINC000401496529	346740937	/nfs/dbraw/zinc/74/09/37/346740937.db2.gz	DNXKDRSLEURBMZ-SECBINFHSA-N	0	3	219.248	-0.251	10	30		BBEEHN
N#Cc1cncc(NC[C@@H]2CNCCO2)n1	ZINC000401496531	346740886	/nfs/dbraw/zinc/74/08/86/346740886.db2.gz	DNXKDRSLEURBMZ-VIFPVBQESA-N	0	3	219.248	-0.251	10	30		BBEEHN
COCCNCCNc1cncc(C#N)n1	ZINC000401526510	566335299	/nfs/dbraw/zinc/33/52/99/566335299.db2.gz	UDKFRPWBRHZTJF-UHFFFAOYSA-N	0	3	221.264	-0.004	10	30		BBEEHN
O[C@H]1C[C@@H]2CN(CCS)CCN2C1	ZINC000405367179	353274441	/nfs/dbraw/zinc/27/44/41/353274441.db2.gz	XDSWMYKLCMOWTL-BDAKNGLRSA-N	0	3	202.323	-0.333	10	30		BBEEHN
O[C@@H]1C[C@H]2CN(CCS)CCN2C1	ZINC000405367180	353274602	/nfs/dbraw/zinc/27/46/02/353274602.db2.gz	XDSWMYKLCMOWTL-DTWKUNHWSA-N	0	3	202.323	-0.333	10	30		BBEEHN
O[C@H]1C[C@H]2CN(CCS)CCN2C1	ZINC000405367181	353274158	/nfs/dbraw/zinc/27/41/58/353274158.db2.gz	XDSWMYKLCMOWTL-IUCAKERBSA-N	0	3	202.323	-0.333	10	30		BBEEHN
O[C@@H]1C[C@@H]2CN(CCS)CCN2C1	ZINC000405367182	353274590	/nfs/dbraw/zinc/27/45/90/353274590.db2.gz	XDSWMYKLCMOWTL-RKDXNWHRSA-N	0	3	202.323	-0.333	10	30		BBEEHN
C#C[C@H](CO)NC[C@@H](O)COCCCC	ZINC000491647557	388307907	/nfs/dbraw/zinc/30/79/07/388307907.db2.gz	YDVQQDXPVDWKBD-GHMZBOCLSA-N	0	3	215.293	-0.252	10	30		BBEEHN
C#C[C@H](CO)NC[C@H](O)COCCCC	ZINC000491647558	388307934	/nfs/dbraw/zinc/30/79/34/388307934.db2.gz	YDVQQDXPVDWKBD-MNOVXSKESA-N	0	3	215.293	-0.252	10	30		BBEEHN
C#C[C@@H](CO)NC[C@H](O)COCCCC	ZINC000491647559	388307841	/nfs/dbraw/zinc/30/78/41/388307841.db2.gz	YDVQQDXPVDWKBD-QWRGUYRKSA-N	0	3	215.293	-0.252	10	30		BBEEHN
C#C[C@@H](CO)NC[C@@H](O)COCCCC	ZINC000491647560	388307958	/nfs/dbraw/zinc/30/79/58/388307958.db2.gz	YDVQQDXPVDWKBD-WDEREUQCSA-N	0	3	215.293	-0.252	10	30		BBEEHN
C#C[C@H](CO)NC[C@@H](O)COCc1ccco1	ZINC000491734237	527377445	/nfs/dbraw/zinc/37/74/45/527377445.db2.gz	BIDHAKAVGCKFLX-GHMZBOCLSA-N	0	3	239.271	-0.259	10	30		BBEEHN
C#C[C@H](CO)NC[C@H](O)COCc1ccco1	ZINC000491734241	527377278	/nfs/dbraw/zinc/37/72/78/527377278.db2.gz	BIDHAKAVGCKFLX-MNOVXSKESA-N	0	3	239.271	-0.259	10	30		BBEEHN
C#C[C@@H](CO)NC[C@H](O)COCc1ccco1	ZINC000491734245	527260396	/nfs/dbraw/zinc/26/03/96/527260396.db2.gz	BIDHAKAVGCKFLX-QWRGUYRKSA-N	0	3	239.271	-0.259	10	30		BBEEHN
C#C[C@@H](CO)NC[C@@H](O)COCc1ccco1	ZINC000491734247	527261136	/nfs/dbraw/zinc/26/11/36/527261136.db2.gz	BIDHAKAVGCKFLX-WDEREUQCSA-N	0	3	239.271	-0.259	10	30		BBEEHN
OCC#CCNC[C@@H](O)COCc1ccco1	ZINC000514861716	387299544	/nfs/dbraw/zinc/29/95/44/387299544.db2.gz	PQDFLFOZUSGGKV-LLVKDONJSA-N	0	3	239.271	-0.258	10	30		BBEEHN
OCC#CCNC[C@H](O)COCc1ccco1	ZINC000514861717	387300221	/nfs/dbraw/zinc/30/02/21/387300221.db2.gz	PQDFLFOZUSGGKV-NSHDSACASA-N	0	3	239.271	-0.258	10	30		BBEEHN
C=C1CCN(S(=O)(=O)C2CNC2)C1	ZINC000575470166	387110872	/nfs/dbraw/zinc/11/08/72/387110872.db2.gz	DFOMPMJHQYJCBO-UHFFFAOYSA-N	0	3	202.279	-0.450	10	30		BBEEHN
C[C@@H](CCC#N)N1CCC[C@](O)(C(N)=O)C1	ZINC000577639968	366029851	/nfs/dbraw/zinc/02/98/51/366029851.db2.gz	XIRNLCNMUDOSEL-GXSJLCMTSA-N	0	3	225.292	-0.009	10	30		BBEEHN
C[C@H](CCC#N)N1CCC[C@@](O)(C(N)=O)C1	ZINC000577639969	366029757	/nfs/dbraw/zinc/02/97/57/366029757.db2.gz	XIRNLCNMUDOSEL-KOLCDFICSA-N	0	3	225.292	-0.009	10	30		BBEEHN
C[C@H](CCC#N)N1CCC[C@](O)(C(N)=O)C1	ZINC000577639970	366029214	/nfs/dbraw/zinc/02/92/14/366029214.db2.gz	XIRNLCNMUDOSEL-MWLCHTKSSA-N	0	3	225.292	-0.009	10	30		BBEEHN
C[C@@H](CCC#N)N1CCC[C@@](O)(C(N)=O)C1	ZINC000577639971	366029060	/nfs/dbraw/zinc/02/90/60/366029060.db2.gz	XIRNLCNMUDOSEL-ONGXEEELSA-N	0	3	225.292	-0.009	10	30		BBEEHN
CCCCOC[C@H](O)CNCC#CCO	ZINC000579009127	366695983	/nfs/dbraw/zinc/69/59/83/366695983.db2.gz	LRYYXIHDUJZSPO-LLVKDONJSA-N	0	3	215.293	-0.251	10	30		BBEEHN
CCCCOC[C@@H](O)CNCC#CCO	ZINC000579009128	366695861	/nfs/dbraw/zinc/69/58/61/366695861.db2.gz	LRYYXIHDUJZSPO-NSHDSACASA-N	0	3	215.293	-0.251	10	30		BBEEHN
CC(C)[C@H]([NH3+])CN[C@@H](CS)C(=O)[O-]	ZINC000584656764	358120914	/nfs/dbraw/zinc/12/09/14/358120914.db2.gz	SNEHMTQJWMSNSR-RQJHMYQMSA-N	0	3	206.311	-0.058	10	30		BBEEHN
C[C@]1(C#N)CCN(C(=O)[C@H]2CNCCOC2)C1	ZINC000595980723	348415180	/nfs/dbraw/zinc/41/51/80/348415180.db2.gz	JNXUMWIGVQWKQQ-CMPLNLGQSA-N	0	3	237.303	-0.015	10	30		BBEEHN
C[C@@]1(C#N)CCN(C(=O)[C@H]2CNCCOC2)C1	ZINC000595980724	348415077	/nfs/dbraw/zinc/41/50/77/348415077.db2.gz	JNXUMWIGVQWKQQ-JQWIXIFHSA-N	0	3	237.303	-0.015	10	30		BBEEHN
C[C@@]1(C#N)CCN(C(=O)[C@@H]2CNCCOC2)C1	ZINC000595980725	348415251	/nfs/dbraw/zinc/41/52/51/348415251.db2.gz	JNXUMWIGVQWKQQ-PWSUYJOCSA-N	0	3	237.303	-0.015	10	30		BBEEHN
C[C@]1(C#N)CCN(C(=O)[C@@H]2CNCCOC2)C1	ZINC000595980726	348414906	/nfs/dbraw/zinc/41/49/06/348414906.db2.gz	JNXUMWIGVQWKQQ-ZYHUDNBSSA-N	0	3	237.303	-0.015	10	30		BBEEHN
CC(C#N)C(=O)N(C)C[C@H]1CN(C)CCO1	ZINC000601734074	349330966	/nfs/dbraw/zinc/33/09/66/349330966.db2.gz	CSZWQAZWLVGQPI-NXEZZACHSA-N	0	3	225.292	-0.065	10	30		BBEEHN
CC(C#N)C(=O)N(C)C[C@@H]1CN(C)CCO1	ZINC000601734075	349330997	/nfs/dbraw/zinc/33/09/97/349330997.db2.gz	CSZWQAZWLVGQPI-UWVGGRQHSA-N	0	3	225.292	-0.065	10	30		BBEEHN
CC(C#N)C(=O)N(C)C[C@H]1CN(C)CCO1	ZINC000601734076	349330622	/nfs/dbraw/zinc/33/06/22/349330622.db2.gz	CSZWQAZWLVGQPI-VHSXEESVSA-N	0	3	225.292	-0.065	10	30		BBEEHN
CC(C#N)C(=O)N(C)C[C@@H]1CN(C)CCO1	ZINC000601734077	349330639	/nfs/dbraw/zinc/33/06/39/349330639.db2.gz	CSZWQAZWLVGQPI-ZJUUUORDSA-N	0	3	225.292	-0.065	10	30		BBEEHN
C[C@H](CC#N)N(C)C(=O)[C@@H]1CNCCOC1	ZINC000602594460	349616975	/nfs/dbraw/zinc/61/69/75/349616975.db2.gz	XDRYDDCKQYCHIX-NXEZZACHSA-N	0	3	225.292	-0.017	10	30		BBEEHN
C[C@@H](CC#N)N(C)C(=O)[C@H]1CNCCOC1	ZINC000602594461	349617156	/nfs/dbraw/zinc/61/71/56/349617156.db2.gz	XDRYDDCKQYCHIX-UWVGGRQHSA-N	0	3	225.292	-0.017	10	30		BBEEHN
C[C@@H](CC#N)N(C)C(=O)[C@@H]1CNCCOC1	ZINC000602594462	349617128	/nfs/dbraw/zinc/61/71/28/349617128.db2.gz	XDRYDDCKQYCHIX-VHSXEESVSA-N	0	3	225.292	-0.017	10	30		BBEEHN
C[C@H](CC#N)N(C)C(=O)[C@H]1CNCCOC1	ZINC000602594463	349617164	/nfs/dbraw/zinc/61/71/64/349617164.db2.gz	XDRYDDCKQYCHIX-ZJUUUORDSA-N	0	3	225.292	-0.017	10	30		BBEEHN
C=CCOCCCNC(=O)[C@@H]1CNCCOC1	ZINC000662874415	412332328	/nfs/dbraw/zinc/33/23/28/412332328.db2.gz	XEBAVGPINPKELL-LLVKDONJSA-N	0	3	242.319	-0.069	10	30		BBEEHN
C=CCOCCCNC(=O)[C@H]1CNCCOC1	ZINC000662874422	412331684	/nfs/dbraw/zinc/33/16/84/412331684.db2.gz	XEBAVGPINPKELL-NSHDSACASA-N	0	3	242.319	-0.069	10	30		BBEEHN
C=CCOCCNC(=O)[C@H]1CNCCOC1	ZINC000662922406	412342436	/nfs/dbraw/zinc/34/24/36/412342436.db2.gz	UWJWPDYLNWTXEC-JTQLQIEISA-N	0	3	228.292	-0.459	10	30		BBEEHN
C=CCOCCNC(=O)[C@@H]1CNCCOC1	ZINC000662922407	412342707	/nfs/dbraw/zinc/34/27/07/412342707.db2.gz	UWJWPDYLNWTXEC-SNVBAGLBSA-N	0	3	228.292	-0.459	10	30		BBEEHN
CC(C)(C)OC(=O)C#C[C@@H]1CNCCN1	ZINC000685953127	538897282	/nfs/dbraw/zinc/89/72/82/538897282.db2.gz	JRJBRVYFQGCHIS-SECBINFHSA-N	0	3	210.277	-0.107	10	30		BBEEHN
CC(C)(C)OC(=O)C#C[C@H]1CNCCN1	ZINC000685953130	538897328	/nfs/dbraw/zinc/89/73/28/538897328.db2.gz	JRJBRVYFQGCHIS-VIFPVBQESA-N	0	3	210.277	-0.107	10	30		BBEEHN
C#CCNC(=O)CN1C[C@@H](C)[C@H](CO)C1	ZINC000708806768	712199184	/nfs/dbraw/zinc/19/91/84/712199184.db2.gz	FDRIGLYJCDNGRD-ZJUUUORDSA-N	0	3	210.277	-0.704	10	30		BBEEHN
C#CCNCC(=O)Nc1ccnn1C1CNC1	ZINC000725258115	582788710	/nfs/dbraw/zinc/78/87/10/582788710.db2.gz	HCCDVSCQMZQDHI-UHFFFAOYSA-N	0	3	233.275	-0.811	10	30		BBEEHN
C#CC[C@@H](N)C(=O)Nc1ccnn1C1CNC1	ZINC000725258193	538071742	/nfs/dbraw/zinc/07/17/42/538071742.db2.gz	KBRXOJOEBUNAKY-SECBINFHSA-N	0	3	233.275	-0.684	10	30		BBEEHN
C#CC[C@H](N)C(=O)Nc1ccnn1C1CNC1	ZINC000725258194	538071890	/nfs/dbraw/zinc/07/18/90/538071890.db2.gz	KBRXOJOEBUNAKY-VIFPVBQESA-N	0	3	233.275	-0.684	10	30		BBEEHN
N#CCC(=O)Nc1ccnn1C1CNC1	ZINC000725258442	538075162	/nfs/dbraw/zinc/07/51/62/538075162.db2.gz	PHRLWPZCPPWYKR-UHFFFAOYSA-N	0	3	205.221	-0.120	10	30		BBEEHN
C#CCC(=O)Nc1ccnn1C1CNC1	ZINC000725258569	538076077	/nfs/dbraw/zinc/07/60/77/538076077.db2.gz	SVRZIQPJHVZCDO-UHFFFAOYSA-N	0	3	204.233	-0.011	10	30		BBEEHN
C=CCS(=O)(=O)Nc1ccnn1C1CNC1	ZINC000725259656	582803108	/nfs/dbraw/zinc/80/31/08/582803108.db2.gz	FURJPNGTOJDGJN-UHFFFAOYSA-N	0	3	242.304	-0.045	10	30		BBEEHN
C=CCC[C@@H](N)C(=O)N1CC[C@@H]1C(N)=O	ZINC000757162052	586431801	/nfs/dbraw/zinc/43/18/01/586431801.db2.gz	WQZSJOIJHVHHPN-HTQZYQBOSA-N	0	3	211.265	-0.634	10	30		BBEEHN
C=CCC[C@H](N)C(=O)N1CC[C@@H]1C(N)=O	ZINC000757162063	586432565	/nfs/dbraw/zinc/43/25/65/586432565.db2.gz	WQZSJOIJHVHHPN-JGVFFNPUSA-N	0	3	211.265	-0.634	10	30		BBEEHN
C=CCC[C@@H](N)C(=O)N1CC[C@H]1C(N)=O	ZINC000757162074	586432539	/nfs/dbraw/zinc/43/25/39/586432539.db2.gz	WQZSJOIJHVHHPN-SFYZADRCSA-N	0	3	211.265	-0.634	10	30		BBEEHN
C=CCC[C@H](N)C(=O)N1CC[C@H]1C(N)=O	ZINC000757162077	586432579	/nfs/dbraw/zinc/43/25/79/586432579.db2.gz	WQZSJOIJHVHHPN-YUMQZZPRSA-N	0	3	211.265	-0.634	10	30		BBEEHN