smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CS(=O)(=O)[C@H]1CCCC1=N[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000748255116	836293041	/nfs/dbraw/zinc/29/30/41/836293041.db2.gz	LXFZEOHPPRBLCB-NSHDSACASA-N	-1	1	361.401	0.826	10	30		FCEEMM
N#Cc1ccc(F)c(CS(=O)(=O)N2CCCN(CC(=O)[O-])CC2)c1	ZINC001116663708	846729605	/nfs/dbraw/zinc/72/96/05/846729605.db2.gz	ZEOARBMIVMHOBQ-UHFFFAOYSA-N	-1	1	355.391	0.619	10	30		FCEEMM
C#C[C@H]([N-]S(=O)(=O)c1n[nH]c(C)c1C(=O)OCC)C1CCOCC1	ZINC001213181969	854526506	/nfs/dbraw/zinc/52/65/06/854526506.db2.gz	VPMJHPBQNFJFOA-LBPRGKRZSA-N	-1	1	355.416	0.602	10	30		FCEEMM
C=C(C)C[C@@H]([N-]S(=O)(=O)c1cn(CC)nc1[N+](=O)[O-])C(=O)OCC	ZINC001213545924	854660494	/nfs/dbraw/zinc/66/04/94/854660494.db2.gz	AUMMBBYVCXMVEY-SNVBAGLBSA-N	-1	1	360.392	0.987	10	30		FCEEMM
N#Cc1cc(F)ccc1CS(=O)(=O)N1CCC(c2nc(=O)[n-][nH]2)CC1	ZINC000296897591	214367915	/nfs/dbraw/zinc/36/79/15/214367915.db2.gz	DNYWHOQGASCHMK-UHFFFAOYSA-N	-1	1	365.390	0.818	10	30		FCEEMM
C#CC[C@@H](CCOC)NC(=O)C(=O)NCCc1c(F)cc([O-])cc1F	ZINC000931091961	674091836	/nfs/dbraw/zinc/09/18/36/674091836.db2.gz	BHMSOSDOIHFLGO-NSHDSACASA-N	-1	1	354.353	0.874	10	30		FCEEMM
CC(C)(C#N)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1[O-]	ZINC000271477393	488522093	/nfs/dbraw/zinc/52/20/93/488522093.db2.gz	JBTPDSXWHPWPBH-UHFFFAOYSA-N	-1	1	353.400	0.901	10	30		FCEEMM
C[C@@H]1[C@@H](C)CN1S(=O)(=O)CCCS(=O)(=O)[N-]c1cc(C#N)ccn1	ZINC000349478170	489295569	/nfs/dbraw/zinc/29/55/69/489295569.db2.gz	JOLBUJQLCPHLBG-NWDGAFQWSA-N	-1	1	372.472	0.755	10	30		FCEEMM
CC[C@H]1CCN1S(=O)(=O)CCCS(=O)(=O)[N-]c1cccc(C#N)n1	ZINC000349482132	489297061	/nfs/dbraw/zinc/29/70/61/489297061.db2.gz	PKRXWSXARISGDB-ZDUSSCGKSA-N	-1	1	372.472	0.899	10	30		FCEEMM
C#CCNS(=O)(=O)c1cccc(C(=O)N2CCC[C@@H](c3nn[n-]n3)C2)c1	ZINC000372727971	489630377	/nfs/dbraw/zinc/63/03/77/489630377.db2.gz	HADCDRRSVDLUAL-CYBMUJFWSA-N	-1	1	374.426	0.131	10	30		FCEEMM
C=CCNC(=O)CN1CCN(C(=O)c2c(C)[n-]c(=O)nc2SC)CC1	ZINC000474704673	489781348	/nfs/dbraw/zinc/78/13/48/489781348.db2.gz	QCGAWJGPNDULFY-UHFFFAOYSA-N	-1	1	365.459	0.273	10	30		FCEEMM
CCO[C@@H]1C[C@]([N-]S(=O)(=O)N(C)[C@@H](C)CC#N)(C(=O)OC)C1(C)C	ZINC000509245776	490406750	/nfs/dbraw/zinc/40/67/50/490406750.db2.gz	DPSZIQWDPJGJDK-ZOWXZIJZSA-N	-1	1	361.464	0.802	10	30		FCEEMM
Cn1cc([C@H](NS(=O)(=O)c2c(F)cc(C#N)cc2F)C(=O)[O-])cn1	ZINC000548537622	490500599	/nfs/dbraw/zinc/50/05/99/490500599.db2.gz	FENIPKMMWINGDH-NSHDSACASA-N	-1	1	356.310	0.674	10	30		FCEEMM
C[C@@H]1C[C@@H]([N-]S(=O)(=O)CC2(C#N)CCC2)C(=O)N1c1cnn(C)c1	ZINC000589222799	491757804	/nfs/dbraw/zinc/75/78/04/491757804.db2.gz	JKSDCWQZUSIPTK-DGCLKSJQSA-N	-1	1	351.432	0.527	10	30		FCEEMM
N#Cc1cc(F)ccc1CS(=O)(=O)N1CCCN(CC(=O)[O-])CC1	ZINC000583815799	491852668	/nfs/dbraw/zinc/85/26/68/491852668.db2.gz	ALEXRTPYCYVBNK-UHFFFAOYSA-N	-1	1	355.391	0.619	10	30		FCEEMM
Cn1ncc(C[N-]S(=O)(=O)c2cccc(Br)c2C#N)n1	ZINC000805102980	667685542	/nfs/dbraw/zinc/68/55/42/667685542.db2.gz	WOFKVPNIMQVKMB-UHFFFAOYSA-N	-1	1	356.205	0.928	10	30		FCEEMM
C=CCS(=O)(=O)CC[N-]S(=O)(=O)c1cnn(C)c1C(F)(F)F	ZINC000867089193	669932565	/nfs/dbraw/zinc/93/25/65/669932565.db2.gz	XHFZPIASSJRCTP-UHFFFAOYSA-N	-1	1	361.367	0.318	10	30		FCEEMM
C#CCNS(=O)(=O)CCCS(=O)(=O)[N-]c1cccc(C2CC2)n1	ZINC000848967270	671313109	/nfs/dbraw/zinc/31/31/09/671313109.db2.gz	VNCHNXUSHIWKSU-UHFFFAOYSA-N	-1	1	357.457	0.643	10	30		FCEEMM
C#CCNS(=O)(=O)CCCS(=O)(=O)[N-]c1n[nH]c(C(C)C)c1C	ZINC000848967362	671313184	/nfs/dbraw/zinc/31/31/84/671313184.db2.gz	YQRUABXGZNPFIC-UHFFFAOYSA-N	-1	1	362.477	0.526	10	30		FCEEMM
C=CCN1C(=O)c2ccc(C(=O)N(C)C[C@@H](C)c3nn[n-]n3)cc2C1=O	ZINC000548467031	1171070425	/nfs/dbraw/zinc/07/04/25/1171070425.db2.gz	QFDGZPWTTPUCSS-SNVBAGLBSA-N	-1	1	354.370	0.857	10	30		FCEEMM
C=CCN1C(=O)c2ccc(C(=O)N3CC[C@@H](c4nn[n-]n4)C3)cc2C1=O	ZINC001175552745	1206305904	/nfs/dbraw/zinc/30/59/04/1206305904.db2.gz	LHORZOQOUWDEPA-LLVKDONJSA-N	-1	1	352.354	0.611	10	30		FCEEMM
N#Cc1ccc(C(=O)NCC(=O)NCC(=O)NCc2ccccc2)cc1[O-]	ZINC001177372812	1206336429	/nfs/dbraw/zinc/33/64/29/1206336429.db2.gz	YGOBIOSVWNQIJI-UHFFFAOYSA-N	-1	1	366.377	0.426	10	30		FCEEMM
Cc1cc2c[nH]nc2c(C(=O)N2CC(n3cc(C#N)c(=O)[n-]c3=O)C2)c1	ZINC001180990677	1206403544	/nfs/dbraw/zinc/40/35/44/1206403544.db2.gz	YYVUYLHUXZYAAZ-UHFFFAOYSA-N	-1	1	350.338	0.702	10	30		FCEEMM
C=C(C)[C@@H](CC(=O)N[C@H]1CCN(Cc2nc(=O)n(C)[n-]2)[C@@H]1CC)OCC	ZINC001489117335	1208630648	/nfs/dbraw/zinc/63/06/48/1208630648.db2.gz	CWDYCNBVBIJELH-RRFJBIMHSA-N	-1	1	365.478	0.949	10	30		FCEEMM
O=C1N=C(N=NC2CCC(N3C(=O)c4ccccc4C3=O)CC2)[N-]C1=O	ZINC000780238170	1218897951	/nfs/dbraw/zinc/89/79/51/1218897951.db2.gz	YBUDCQLNNZTASM-UHFFFAOYSA-N	-1	1	353.338	0.183	10	30		FCEEMM
C=CCCC(=O)NC[C@@H]1CN(C(=O)CCn2cc[n-]c(=O)c2=O)C[C@H]1C	ZINC001521833724	1266189075	/nfs/dbraw/zinc/18/90/75/1266189075.db2.gz	OYUYOGQCIANPDO-ZIAGYGMSSA-N	-1	1	362.430	0.104	10	30		FCEEMM
CC#CCCCC(=O)N[C@@H]1CN(C(=O)c2cc(=O)n3[n-]cnc3n2)C[C@H]1C	ZINC001281791048	1261198571	/nfs/dbraw/zinc/19/85/71/1261198571.db2.gz	FQMYQRFUEGZIHI-TZMCWYRMSA-N	-1	1	370.413	0.188	10	30		FCEEMM
Cc1nc(C(C)C)[n-]c(=O)c1C(=O)N1C[C@H]2CS(=O)(=O)C[C@]2(C#N)C1	ZINC001472035319	1261427349	/nfs/dbraw/zinc/42/73/49/1261427349.db2.gz	GINWUZPJANLSHF-ZBEGNZNMSA-N	-1	1	364.427	0.624	10	30		FCEEMM
C=C(Cl)C[C@@H]([N-]S(=O)(=O)C1CCS(=O)(=O)CC1)C(=O)OCC	ZINC001475578401	1263027561	/nfs/dbraw/zinc/02/75/61/1263027561.db2.gz	KJNBFFBCMPOFBP-LLVKDONJSA-N	-1	1	373.880	0.557	10	30		FCEEMM
CC(C)C#CC(=O)N1C[C@@H](NC(=O)c2cnc(C3CC3)[n-]c2=O)[C@@H](O)C1	ZINC001513516129	1265170161	/nfs/dbraw/zinc/17/01/61/1265170161.db2.gz	HBGDZVIIKWPCBI-KGLIPLIRSA-N	-1	1	358.398	0.021	10	30		FCEEMM
C=CCCC(=O)N1C[C@@H](NC(=O)c2c(C)nc(C(C)C)[n-]c2=O)[C@@H](O)C1	ZINC001513581371	1265229805	/nfs/dbraw/zinc/22/98/05/1265229805.db2.gz	NSDBYPBFRUTJIT-OLZOCXBDSA-N	-1	1	362.430	0.882	10	30		FCEEMM
COC(=O)CCN(CC#N)C(=O)c1ccc(S(=O)(=O)[N-]C(C)(C)C)o1	ZINC001544787679	1267592583	/nfs/dbraw/zinc/59/25/83/1267592583.db2.gz	VMOSPKJWQYAPMP-UHFFFAOYSA-N	-1	1	371.415	0.885	10	30		FCEEMM
C=CCn1c(-c2nc(Cl)n[n-]2)nnc1N1CCN(c2cnn(C)c2)CC1	ZINC001339210332	1268187003	/nfs/dbraw/zinc/18/70/03/1268187003.db2.gz	HKWDWCFFEDSEDI-UHFFFAOYSA-N	-1	1	374.840	0.963	10	30		FCEEMM
COc1cccc([C@@H](C#N)NC(=O)CNC(=O)c2ncccc2[O-])c1OC	ZINC001565643838	1269486753	/nfs/dbraw/zinc/48/67/53/1269486753.db2.gz	XVZOMKBAEBLMNR-GFCCVEGCSA-N	-1	1	370.365	0.915	10	30		FCEEMM
C=C[C@@](C)(CCOC)C(=O)N[C@@H]1CN(C(=O)c2ncccc2[O-])C[C@H]1O	ZINC001572839138	1270231084	/nfs/dbraw/zinc/23/10/84/1270231084.db2.gz	SHBUOBPTAVBESX-DFHBCGBQSA-N	-1	1	363.414	0.318	10	30		FCEEMM
C#CCCCC(=O)N[C@H]1C[C@H]2CC[C@@H]1N2C(=O)c1[nH]c(=O)[n-]c(=O)c1OC	ZINC001574224835	1271107615	/nfs/dbraw/zinc/10/76/15/1271107615.db2.gz	BEDUNLLMHWLDSV-WOPDTQHZSA-N	-1	1	374.397	0.562	10	30		FCEEMM
N#Cc1cn(C2CN(C(=O)c3ccc(CN4CCCC4)o3)C2)c(=O)[n-]c1=O	ZINC001640637310	1282885034	/nfs/dbraw/zinc/88/50/34/1282885034.db2.gz	XMECQCUFSCIWMS-UHFFFAOYSA-N	-1	1	369.381	0.706	10	30		FCEEMM
C#Cc1cccc(NC(=O)CN(C)Cc2cc(=O)n3[n-]c(N)nc3n2)c1	ZINC001641536968	1282960415	/nfs/dbraw/zinc/96/04/15/1282960415.db2.gz	XUFVKIFMZQUBII-UHFFFAOYSA-N	-1	1	351.370	0.052	10	30		FCEEMM
C=C(C)[C@@H]1OCC[C@@H]1C(=O)NC[C@H](O)CN(C)C(=O)c1ncccc1[O-]	ZINC001735404588	1288726878	/nfs/dbraw/zinc/72/68/78/1288726878.db2.gz	LITHEGCLUQGHRN-XEZPLFJOSA-N	-1	1	363.414	0.318	10	30		FCEEMM
C[C@@]1(C2CCN(Cc3cc(=O)n4[n-]cc(C#N)c4n3)CC2)NC(=O)NC1=O	ZINC001653525786	1291351652	/nfs/dbraw/zinc/35/16/52/1291351652.db2.gz	JTUHDYWJIKCQIO-KRWDZBQOSA-N	-1	1	369.385	0.117	10	30		FCEEMM
C=CCOC[C@H]([N-]S(=O)(=O)c1nc[nH]c1Br)C(=O)OC	ZINC001655131747	1291457901	/nfs/dbraw/zinc/45/79/01/1291457901.db2.gz	IRVKAXGBINEEPD-ZETCQYMHSA-N	-1	1	368.209	0.195	10	30		FCEEMM
C=CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(OC)ccc1[O-]	ZINC001660940469	1291675998	/nfs/dbraw/zinc/67/59/98/1291675998.db2.gz	QEJMCWUVGUWHMG-LLVKDONJSA-N	-1	1	361.441	0.765	10	30		FCEEMM
N#C[C@H]1CN(C(=O)NCc2nc3c(c(=O)[n-]2)COCC3)CCN1C1CC1	ZINC001675456664	1292177438	/nfs/dbraw/zinc/17/74/38/1292177438.db2.gz	NHKXPNBNJADSLN-LBPRGKRZSA-N	-1	1	358.402	0.137	10	30		FCEEMM
C[N-]S(=O)(=O)c1cc(C(=O)N2CC(Nc3cccc(C#N)c3)C2)co1	ZINC001149469449	849639850	/nfs/dbraw/zinc/63/98/50/849639850.db2.gz	WKRZSKBZTKLMSM-UHFFFAOYSA-N	-1	1	360.395	0.996	10	30		FCEEMM
C#CC[C@H]([N-]S(=O)(=O)N1CCC[C@H]1C(=O)OC(C)(C)C)C(=O)OC	ZINC001191199963	852027466	/nfs/dbraw/zinc/02/74/66/852027466.db2.gz	CPAKDRBWNPFHSP-RYUDHWBXSA-N	-1	1	360.432	0.192	10	30		FCEEMM
C#C[C@@H]1CCCN(C(=O)C(=O)N2CC[C@](C)([N-]C(=O)C(F)(F)F)C2)C1	ZINC001329498313	872071275	/nfs/dbraw/zinc/07/12/75/872071275.db2.gz	XZZSQQMFBUPZPL-ABAIWWIYSA-N	-1	1	359.348	0.528	10	30		FCEEMM
C#CCn1ccc(CN(CCOC)C(=O)c2c(C)[nH]c(=O)[n-]c2=S)n1	ZINC001346937228	872071748	/nfs/dbraw/zinc/07/17/48/872071748.db2.gz	SNFFNZUJMJYQBW-UHFFFAOYSA-N	-1	1	361.427	0.898	10	30		FCEEMM
N#Cc1cccnc1N1CCN(C(=O)c2c[n-]c(=O)c([N+](=O)[O-])c2)CC1	ZINC000274860937	488738280	/nfs/dbraw/zinc/73/82/80/488738280.db2.gz	AQJOAIXRYFKDJA-UHFFFAOYSA-N	-1	1	354.326	0.924	10	30		FCEEMM
N#Cc1ccc(S(=O)(=O)N[C@H](CN2CCCCC2)C(=O)[O-])c(F)c1	ZINC000548540329	490501950	/nfs/dbraw/zinc/50/19/50/490501950.db2.gz	JPZRMUPPZGKMMX-CYBMUJFWSA-N	-1	1	355.391	0.915	10	30		FCEEMM
C[C@@H]1C[C@H]1NS(=O)(=O)CCCS(=O)(=O)[N-]c1cccc(C#N)n1	ZINC000600767231	491881092	/nfs/dbraw/zinc/88/10/92/491881092.db2.gz	PVNLQAHSDWWVHZ-ZYHUDNBSSA-N	-1	1	358.445	0.413	10	30		FCEEMM
Cc1nc([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2C[C@H]2C)ccc1C#N	ZINC000600767181	491881175	/nfs/dbraw/zinc/88/11/75/491881175.db2.gz	PQHNDCRDQZUQCW-ZWNOBZJWSA-N	-1	1	372.472	0.721	10	30		FCEEMM
C=CCOCCNC(=O)C(=O)Nc1ccc(OC)c([N-]S(C)(=O)=O)c1	ZINC000679533797	493686432	/nfs/dbraw/zinc/68/64/32/493686432.db2.gz	ZDKCUGTZAULGKT-UHFFFAOYSA-N	-1	1	371.415	0.324	10	30		FCEEMM
C[C@@H](C#N)N(C)S(=O)(=O)CCCS(=O)(=O)[N-][C@H]1CCCC1(F)F	ZINC000594640230	546814218	/nfs/dbraw/zinc/81/42/18/546814218.db2.gz	UBNMQQWPAZKYPK-QWRGUYRKSA-N	-1	1	373.447	0.657	10	30		FCEEMM
C#CCCCC(=O)N1[C@@H]2CC[C@H]1[C@H](NC(=O)c1[nH]c(=O)[n-]c(=O)c1OC)C2	ZINC001719916516	1191207888	/nfs/dbraw/zinc/20/78/88/1191207888.db2.gz	MMJGXQJAKDSLMS-UTUOFQBUSA-N	-1	1	374.397	0.562	10	30		FCEEMM
COc1cc(CNC(=O)C(=O)N=c2ccnc3n(C)[n-]cc2-3)ccc1C#N	ZINC000810452210	1202947770	/nfs/dbraw/zinc/94/77/70/1202947770.db2.gz	HTWDBRFKMWJVQF-UHFFFAOYSA-N	-1	1	364.365	0.477	10	30		FCEEMM
C=CCNC(=O)CN1CCN(Cc2ccc([N+](=O)[O-])c(OC)c2[O-])CC1	ZINC000774835943	1206475561	/nfs/dbraw/zinc/47/55/61/1206475561.db2.gz	JUFIVCZSRYQZOX-UHFFFAOYSA-N	-1	1	364.402	0.729	10	30		FCEEMM
C=C[C@@H]1OCC[C@H]1C(=O)N(CCNC(=O)c1ncccc1[O-])CCOC	ZINC001488534650	1208539921	/nfs/dbraw/zinc/53/99/21/1208539921.db2.gz	MXAJXWUKZFDGOF-HIFRSBDPSA-N	-1	1	363.414	0.583	10	30		FCEEMM
N#Cc1ccc(C2(NC(=O)CCn3cc[n-]c(=O)c3=O)CCOCC2)cc1	ZINC000863052768	1209934975	/nfs/dbraw/zinc/93/49/75/1209934975.db2.gz	GEFZJNXBLAIMIB-UHFFFAOYSA-N	-1	1	368.393	0.620	10	30		FCEEMM
C#CC[C@H](COC)NC(=O)CCc1c(C)nc(N2CCOCC2)[n-]c1=O	ZINC000863795770	1209952179	/nfs/dbraw/zinc/95/21/79/1209952179.db2.gz	UIQDYYCLAZBTOO-CQSZACIVSA-N	-1	1	362.430	0.414	10	30		FCEEMM
C#CCN1CCN(c2nnc(-c3c[n-][nH]c3=O)n2C[C@@H]2CCCO2)CC1	ZINC001517995927	1265643886	/nfs/dbraw/zinc/64/38/86/1265643886.db2.gz	CEKDOTOBUPVAME-ZDUSSCGKSA-N	-1	1	357.418	0.308	10	30		FCEEMM
C=CCn1c(-c2nnn[n-]2)nnc1N1CCN([C@@H](C)C(F)(F)F)CC1	ZINC001520590493	1265942417	/nfs/dbraw/zinc/94/24/17/1265942417.db2.gz	QUNJBUSWEDUDQT-VIFPVBQESA-N	-1	1	357.344	0.717	10	30		FCEEMM
C=CCn1c(-c2nn[n-]n2)nnc1N1CCN([C@@H](C)C(F)(F)F)CC1	ZINC001520590493	1265942425	/nfs/dbraw/zinc/94/24/25/1265942425.db2.gz	QUNJBUSWEDUDQT-VIFPVBQESA-N	-1	1	357.344	0.717	10	30		FCEEMM
C=C(C)CCC(=O)N1CC[C@H](NC(=O)CCn2cc[n-]c(=O)c2=O)[C@H]1C	ZINC001282367413	1261430559	/nfs/dbraw/zinc/43/05/59/1261430559.db2.gz	HAUWOKXDEOKSRV-KGLIPLIRSA-N	-1	1	362.430	0.389	10	30		FCEEMM
C=C[C@@](C)(CCOC)C(=O)N[C@H]1CCN(Cc2nc(=O)n(C)[n-]2)[C@@H]1C	ZINC001479715212	1263381247	/nfs/dbraw/zinc/38/12/47/1263381247.db2.gz	UFMKULARIQKVJK-IGCXYCKISA-N	-1	1	351.451	0.416	10	30		FCEEMM
C=C[C@@H]1OCC[C@H]1C(=O)N(C)C[C@@H](O)CN(C)C(=O)c1ncccc1[O-]	ZINC001511655138	1264572942	/nfs/dbraw/zinc/57/29/42/1264572942.db2.gz	GEDBLCBVHNNMAV-NFAWXSAZSA-N	-1	1	363.414	0.270	10	30		FCEEMM
C=CCn1c(-c2nc(Cl)n[n-]2)nnc1N1CCCN(CC)C(=O)C1	ZINC001339209772	1268185822	/nfs/dbraw/zinc/18/58/22/1268185822.db2.gz	FBMMTCHSAVZNGM-UHFFFAOYSA-N	-1	1	350.814	0.961	10	30		FCEEMM
C=C(Cl)C[C@H]([N-]S(=O)(=O)CCN1CCOC1=O)C(=O)OCC	ZINC001561828409	1269269960	/nfs/dbraw/zinc/26/99/60/1269269960.db2.gz	NTSLUJYKBFZDQK-JTQLQIEISA-N	-1	1	354.812	0.432	10	30		FCEEMM
C=CCCC[C@@H]([N-]S(=O)(=O)c1cn(CC)nc1[N+](=O)[O-])C(=O)OC	ZINC001561929032	1269292416	/nfs/dbraw/zinc/29/24/16/1269292416.db2.gz	CJZFCCASNOLIKD-SNVBAGLBSA-N	-1	1	360.392	0.987	10	30		FCEEMM
N#Cc1cn(CCC(=O)Nc2cnn(-c3ccncc3)c2)c(=O)[n-]c1=O	ZINC001584692981	1282167713	/nfs/dbraw/zinc/16/77/13/1282167713.db2.gz	AHUBDNZJFJXNFU-UHFFFAOYSA-N	-1	1	351.326	0.430	10	30		FCEEMM
COc1c(=O)[n-]c(=O)[nH]c1C(=O)N1[C@@H]2CC[C@H]1[C@@H](NC(=O)C#CC1CC1)C2	ZINC001702907195	1285984448	/nfs/dbraw/zinc/98/44/48/1285984448.db2.gz	FWIUGPJHPAENLI-WOPDTQHZSA-N	-1	1	372.381	0.172	10	30		FCEEMM
C=CCCO[C@@H](C)C(=O)N[C@@H]1CN(C(=O)c2ncccc2[O-])C[C@H]1OC	ZINC001719218417	1287883914	/nfs/dbraw/zinc/88/39/14/1287883914.db2.gz	PVGXGHYJJQDPJM-GZBFAFLISA-N	-1	1	363.414	0.724	10	30		FCEEMM
C=C(C)[C@@H]1OCC[C@@H]1C(=O)NC[C@@H](O)CN(C)C(=O)c1ncccc1[O-]	ZINC001735404587	1288726695	/nfs/dbraw/zinc/72/66/95/1288726695.db2.gz	LITHEGCLUQGHRN-WWGRRREGSA-N	-1	1	363.414	0.318	10	30		FCEEMM
C#CCn1cc(CNC(=O)Cc2c(C)nc(-c3ccncc3)[n-]c2=O)cn1	ZINC001618800783	1289939036	/nfs/dbraw/zinc/93/90/36/1289939036.db2.gz	SCTBUNXDJBLMRO-UHFFFAOYSA-N	-1	1	362.393	0.829	10	30		FCEEMM
C=C(C)CCC(=O)N1C[C@@H](c2cnn(C)c2)[C@H](NCc2n[nH]c(=O)[n-]2)C1	ZINC001656404424	1291520346	/nfs/dbraw/zinc/52/03/46/1291520346.db2.gz	JDAQEDAOGVCZHS-UONOGXRCSA-N	-1	1	359.434	0.684	10	30		FCEEMM
C#CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(OC)ccc1[O-]	ZINC001185675255	851381431	/nfs/dbraw/zinc/38/14/31/851381431.db2.gz	NIMVUKFDFDVPLI-LLVKDONJSA-N	-1	1	359.425	0.212	10	30		FCEEMM
C#CC[C@H]([N-]S(=O)(=O)C[C@H]1CCC[C@H](C(F)(F)F)O1)C(=O)OC	ZINC001212123210	854372686	/nfs/dbraw/zinc/37/26/86/854372686.db2.gz	FTXWIPGPQJEYEX-OUAUKWLOSA-N	-1	1	357.350	0.971	10	30		FCEEMM
O=C(N=C1[N-]S(=O)(=O)c2ccccc21)[C@H]1OCCO[C@H]1C(F)(F)F	ZINC001332176008	873400002	/nfs/dbraw/zinc/40/00/02/873400002.db2.gz	NRFSNEZJIFLXBE-VHSXEESVSA-N	-1	1	364.301	0.598	10	30		FCEEMM
N#Cc1ccnc([N-]S(=O)(=O)CCCS(=O)(=O)N2CCCO2)c1	ZINC000349463032	489291529	/nfs/dbraw/zinc/29/15/29/489291529.db2.gz	IJOUGCOFYIDWFO-UHFFFAOYSA-N	-1	1	360.417	0.052	10	30		FCEEMM
C[C@H](C(=O)Nc1ccc(F)cc1[N-]S(C)(=O)=O)n1cnc(C#N)n1	ZINC000467521408	490305736	/nfs/dbraw/zinc/30/57/36/490305736.db2.gz	IKMBNRWMJMKYGG-MRVPVSSYSA-N	-1	1	352.351	0.860	10	30		FCEEMM
N#Cc1cc(F)c(S(=O)(=O)N[C@H](C[C@H]2CCOC2)C(=O)[O-])c(F)c1	ZINC000548534224	490499281	/nfs/dbraw/zinc/49/92/81/490499281.db2.gz	KVXHYYUEXIWJBQ-PRHODGIISA-N	-1	1	360.338	0.995	10	30		FCEEMM
CN(C)S(=O)(=O)N1CCCN(C(=O)c2cc([O-])cc(C#N)c2)CC1	ZINC000589661057	491764675	/nfs/dbraw/zinc/76/46/75/491764675.db2.gz	PYZUSVOCGNIEDS-UHFFFAOYSA-N	-1	1	352.416	0.218	10	30		FCEEMM
N#Cc1ccc(S(=O)(=O)[N-]C[C@H]2CN(Cc3ccncc3)CCO2)o1	ZINC000599502147	492181331	/nfs/dbraw/zinc/18/13/31/492181331.db2.gz	TZZOQAYDNVLQQM-HNNXBMFYSA-N	-1	1	362.411	0.726	10	30		FCEEMM
CC[C@H](C#N)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1[O-]	ZINC000593553103	546714446	/nfs/dbraw/zinc/71/44/46/546714446.db2.gz	MQOLWMIRJWVUBP-LLVKDONJSA-N	-1	1	353.400	0.901	10	30		FCEEMM
C[C@H](O)[C@H]([N-]S(=O)(=O)N(C)CCC#N)C(=O)OCc1ccccc1	ZINC000814286238	669880150	/nfs/dbraw/zinc/88/01/50/669880150.db2.gz	CPWJNFUUHACAAL-JSGCOSHPSA-N	-1	1	355.416	0.159	10	30		FCEEMM
C#C[C@@H]1COCCN1S(=O)(=O)c1ccc([N-]S(C)(=O)=O)cc1F	ZINC000841548793	670589507	/nfs/dbraw/zinc/58/95/07/670589507.db2.gz	JWRNUIYENZJUMO-LLVKDONJSA-N	-1	1	362.404	0.220	10	30		FCEEMM
C#CCN(CC#C)S(=O)(=O)CCCS(=O)(=O)[N-]c1n[nH]c(C)c1C	ZINC000848959718	671307274	/nfs/dbraw/zinc/30/72/74/671307274.db2.gz	PLJKLPVZMULHQJ-UHFFFAOYSA-N	-1	1	372.472	0.057	10	30		FCEEMM
Cn1ncc(S(=O)(=O)[N-]C2CCN(CC#N)CC2)c1C(F)(F)F	ZINC000866748580	672297345	/nfs/dbraw/zinc/29/73/45/672297345.db2.gz	WQOBTYLQKIHHQI-UHFFFAOYSA-N	-1	1	351.354	0.705	10	30		FCEEMM
C#CCN1CCN(C(=O)CSc2nc([O-])cc(=O)n2CCCC)CC1	ZINC000901751999	675811449	/nfs/dbraw/zinc/81/14/49/675811449.db2.gz	YSTXDXILPBWQRF-UHFFFAOYSA-N	-1	1	364.471	0.412	10	30		FCEEMM
C=CCCC(=O)N1[C@@H]2CC[C@H]1[C@@H](NC(=O)c1[nH]c(=O)[n-]c(=O)c1OC)C2	ZINC001719847149	1186353347	/nfs/dbraw/zinc/35/33/47/1186353347.db2.gz	DMFCBMWWTJOTEJ-VWYCJHECSA-N	-1	1	362.386	0.724	10	30		FCEEMM
Cn1cc(S(=O)(=O)[N-]C2(c3ccc(C#N)cc3)CCC2)c(=O)n(C)c1=O	ZINC000594494344	1196722724	/nfs/dbraw/zinc/72/27/24/1196722724.db2.gz	WOQWVYXLQSXHMO-UHFFFAOYSA-N	-1	1	374.422	0.313	10	30		FCEEMM
C[C@]12CN(C(=O)CSCC#N)C[C@H]1CN(C(=O)c1ncccc1[O-])C2	ZINC001490205762	1209270317	/nfs/dbraw/zinc/27/03/17/1209270317.db2.gz	OFYIWEKQJZTCHR-YVEFUNNKSA-N	-1	1	360.439	0.964	10	30		FCEEMM
C=C[C@](C)(CCOC)C(=O)N1C[C@@H](O)[C@H](NC(=O)c2ncccc2[O-])C1	ZINC001289054510	1262084470	/nfs/dbraw/zinc/08/44/70/1262084470.db2.gz	ZCBWSONVDIQKRA-RVZJWNSFSA-N	-1	1	363.414	0.318	10	30		FCEEMM
C#CCO[C@@H](C)C(=O)N1C[C@@H]2CN(C(=O)c3ncccc3[O-])C[C@]2(C)C1	ZINC001290815297	1262512814	/nfs/dbraw/zinc/51/28/14/1262512814.db2.gz	UJAHFIOMFNZCMJ-KSMMKXTCSA-N	-1	1	357.410	0.746	10	30		FCEEMM
C=C(Cl)C[C@H]([N-]S(=O)(=O)C1CCS(=O)(=O)CC1)C(=O)OCC	ZINC001475578403	1263027140	/nfs/dbraw/zinc/02/71/40/1263027140.db2.gz	KJNBFFBCMPOFBP-NSHDSACASA-N	-1	1	373.880	0.557	10	30		FCEEMM
C=CCCC(=O)N1C[C@@H](C)[C@H](NC(=O)c2[nH]c(=O)[n-]c(=O)c2OC)C1	ZINC001513260605	1265003027	/nfs/dbraw/zinc/00/30/27/1265003027.db2.gz	PMGFDLYEUXRTLE-NXEZZACHSA-N	-1	1	350.375	0.439	10	30		FCEEMM
C=CCCO[C@H](C)C(=O)N1C[C@@H](NC(=O)c2ncccc2[O-])[C@H](OC)C1	ZINC001513366663	1265068977	/nfs/dbraw/zinc/06/89/77/1265068977.db2.gz	WLAQRUUWKIAEKQ-UMVBOHGHSA-N	-1	1	363.414	0.724	10	30		FCEEMM
C#C[C@H]1CCCN(C(=O)C(=O)N2CC[C@@H](C)[C@@H]([N-]C(=O)C(F)(F)F)C2)C1	ZINC001327746894	1265412397	/nfs/dbraw/zinc/41/23/97/1265412397.db2.gz	DAVWBSFNBABHPH-AGIUHOORSA-N	-1	1	373.375	0.774	10	30		FCEEMM
C=CCn1c(Cc2nnn[n-]2)nnc1N1CC[C@](OC)(C(F)(F)F)C1	ZINC001339571027	1268272449	/nfs/dbraw/zinc/27/24/49/1268272449.db2.gz	UQUDASIDQUNCKL-GFCCVEGCSA-N	-1	1	358.328	0.726	10	30		FCEEMM
C=CCn1c(Cc2nn[n-]n2)nnc1N1CC[C@](OC)(C(F)(F)F)C1	ZINC001339571027	1268272459	/nfs/dbraw/zinc/27/24/59/1268272459.db2.gz	UQUDASIDQUNCKL-GFCCVEGCSA-N	-1	1	358.328	0.726	10	30		FCEEMM
C#CC1(O)CCN(C(=O)CCc2c(C)nc(N3CCOCC3)[n-]c2=O)CC1	ZINC001557602502	1268961298	/nfs/dbraw/zinc/96/12/98/1268961298.db2.gz	HDOWVWTUZNGUAA-UHFFFAOYSA-N	-1	1	374.441	0.247	10	30		FCEEMM
Cc1nnc2n1C[C@H](C(=O)N(C)C)N(C(=O)c1ccc(C#N)c([O-])c1)C2	ZINC001640375067	1282858995	/nfs/dbraw/zinc/85/89/95/1282858995.db2.gz	PCABGJFHBWZFSQ-CYBMUJFWSA-N	-1	1	354.370	0.277	10	30		FCEEMM
C=C[C@](C)(CCOC)C(=O)N1C[C@@H](NC(=O)c2ncccc2[O-])[C@@H](O)C1	ZINC001735918199	1289027801	/nfs/dbraw/zinc/02/78/01/1289027801.db2.gz	ZCBWSONVDIQKRA-UVBSCNOISA-N	-1	1	363.414	0.318	10	30		FCEEMM
N#CCSCC(=O)N1CC[C@@H]2CN(C(=O)c3ncccc3[O-])C[C@@H]2C1	ZINC001736223147	1289206980	/nfs/dbraw/zinc/20/69/80/1289206980.db2.gz	UEUYTCAMUKYUFK-OLZOCXBDSA-N	-1	1	360.439	0.964	10	30		FCEEMM
C=CCOCCCC(=O)N1C[C@@H](NC(=O)c2ncccc2[O-])[C@H](OC)C1	ZINC001739568826	1290168235	/nfs/dbraw/zinc/16/82/35/1290168235.db2.gz	WRJQIBVJFNGWDB-UKRRQHHQSA-N	-1	1	363.414	0.726	10	30		FCEEMM
C=CCCC(=O)NC[C@@H]1CN(C(=O)c2cc(=O)n3[n-]cnc3n2)C[C@H]1C	ZINC001740161075	1290501696	/nfs/dbraw/zinc/50/16/96/1290501696.db2.gz	MXHDLHWOEMKXPH-VXGBXAGGSA-N	-1	1	358.402	0.208	10	30		FCEEMM
CNS(=O)(=O)c1ccc([O-])c(NC(=O)c2cccc(C#CCO)c2)c1	ZINC001629176608	1290583618	/nfs/dbraw/zinc/58/36/18/1290583618.db2.gz	OAOZOBWZEPCGIU-UHFFFAOYSA-N	-1	1	360.391	0.896	10	30		FCEEMM
C[N-]S(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)CC(=O)C=CO3)o1	ZINC001652925944	1291310979	/nfs/dbraw/zinc/31/09/79/1291310979.db2.gz	NAJKSUZEZULUEK-UHFFFAOYSA-N	-1	1	354.384	0.666	10	30		FCEEMM
N#Cc1c[n-]n2c1nc(CN1CCC(CN3CCNC3=O)CC1)cc2=O	ZINC001655734109	1291482947	/nfs/dbraw/zinc/48/29/47/1291482947.db2.gz	XLJITVDVVXVLFB-UHFFFAOYSA-N	-1	1	355.402	0.544	10	30		FCEEMM
C#CC[C@@H](CO)[N-]S(=O)(=O)c1cn(CCCCCC)c(=O)[nH]c1=O	ZINC001655956557	1291492665	/nfs/dbraw/zinc/49/26/65/1291492665.db2.gz	OXOJNQCEAJQSQP-LBPRGKRZSA-N	-1	1	357.432	0.192	10	30		FCEEMM
C=CCOC[C@H]([N-]S(=O)(=O)C1CCC(C(=O)OC)CC1)C(=O)OC	ZINC001189691790	851817010	/nfs/dbraw/zinc/81/70/10/851817010.db2.gz	FXHVCBCATUREJF-BPCQOVAHSA-N	-1	1	363.432	0.382	10	30		FCEEMM
C#C[C@@H](CO)[N-]S(=O)(=O)c1cc(C(=O)OC)oc1Br	ZINC001190716749	851950707	/nfs/dbraw/zinc/95/07/07/851950707.db2.gz	WEWGEDZMFABJFB-LURJTMIESA-N	-1	1	352.162	0.101	10	30		FCEEMM
C[C@H](C#N)CN(C)c1nnc(-c2cc(S(N)(=O)=O)ccc2[O-])n1C	ZINC001346504583	871871837	/nfs/dbraw/zinc/87/18/37/871871837.db2.gz	CDGGUTCUBIFRQU-SECBINFHSA-N	-1	1	350.404	0.431	10	30		FCEEMM
C[C@@H]1CN(S(=O)(=O)CCCS(=O)(=O)[N-]c2cc(C#N)ccn2)[C@H]1C	ZINC000349478169	489295481	/nfs/dbraw/zinc/29/54/81/489295481.db2.gz	JOLBUJQLCPHLBG-NEPJUHHUSA-N	-1	1	372.472	0.755	10	30		FCEEMM
Cc1cccc([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(CC#N)C2)n1	ZINC000595965629	491966138	/nfs/dbraw/zinc/96/61/38/491966138.db2.gz	QNQBGGUEADPTNM-UHFFFAOYSA-N	-1	1	372.472	0.697	10	30		FCEEMM
Cc1ccc([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(CC#N)C2)nc1	ZINC000595964031	491966222	/nfs/dbraw/zinc/96/62/22/491966222.db2.gz	DUAVKHWPXPYNJX-UHFFFAOYSA-N	-1	1	372.472	0.697	10	30		FCEEMM
C=CC[C@H]1CCCC[C@@H]1NC(=O)c1ccc(S(=O)(=O)[N-]CC(N)=O)o1	ZINC000617039196	492153064	/nfs/dbraw/zinc/15/30/64/492153064.db2.gz	DOBIFVVBQQWHLB-RYUDHWBXSA-N	-1	1	369.443	0.908	10	30		FCEEMM
C#CC1(O)CCN(C(=O)c2ccc(S(=O)(=O)[N-]C(C)(C)C)o2)CC1	ZINC000899112731	665929468	/nfs/dbraw/zinc/92/94/68/665929468.db2.gz	OQCCCGQGWOUTNX-UHFFFAOYSA-N	-1	1	354.428	0.957	10	30		FCEEMM
COc1ccc(Br)c(S(=O)(=O)[N-]CC#CCO)c1F	ZINC000916738680	667026520	/nfs/dbraw/zinc/02/65/20/667026520.db2.gz	PFEFRIRSQISAHZ-UHFFFAOYSA-N	-1	1	352.181	0.871	10	30		FCEEMM
C=CCn1cc(C[N-]S(=O)(=O)c2cnn(C)c2C(F)(F)F)nn1	ZINC000867428626	671125074	/nfs/dbraw/zinc/12/50/74/671125074.db2.gz	NNWRPLSLCVUDML-UHFFFAOYSA-N	-1	1	350.326	0.695	10	30		FCEEMM
C#CC[C@@H](COC)NS(=O)(=O)c1ccc([N-]S(C)(=O)=O)cc1F	ZINC000859427879	671826737	/nfs/dbraw/zinc/82/67/37/671826737.db2.gz	PPDDAKOMAPBXRT-NSHDSACASA-N	-1	1	364.420	0.514	10	30		FCEEMM
N#Cc1ncn(CC(=O)N2CCN(Cc3ccc([O-])c(Cl)c3)CC2)n1	ZINC000870161282	672474237	/nfs/dbraw/zinc/47/42/37/672474237.db2.gz	DWZRWTMOJHJHBL-UHFFFAOYSA-N	-1	1	360.805	0.853	10	30		FCEEMM
C=C[C@@H]1OCC[C@H]1C(=O)NCCN(C)C(=O)c1cnc(C2CC2)[n-]c1=O	ZINC001745263204	1181816952	/nfs/dbraw/zinc/81/69/52/1181816952.db2.gz	GNKNSVIBSLZHAX-OCCSQVGLSA-N	-1	1	360.414	0.839	10	30		FCEEMM
C#CCO[C@@H](C)C(=O)N1C[C@@H]2CCC[C@]2(NC(=O)c2ncccc2[O-])C1	ZINC001719947736	1191228936	/nfs/dbraw/zinc/22/89/36/1191228936.db2.gz	ZNEHPAXOILXPQD-NJSLBKSFSA-N	-1	1	357.410	0.936	10	30		FCEEMM
CN1CCN(c2ccc(NC(=O)Cn3cc(C#N)c(=O)[n-]c3=O)cc2)CC1	ZINC001135400399	1203060335	/nfs/dbraw/zinc/06/03/35/1203060335.db2.gz	SIAFWFIUENHXPC-UHFFFAOYSA-N	-1	1	368.397	0.211	10	30		FCEEMM
CC(C)(C)OC(=O)N1CCC[C@@H]1[C@H]1COCCC1N=NC1=NCC(=O)[N-]1	ZINC000863175905	1209935321	/nfs/dbraw/zinc/93/53/21/1209935321.db2.gz	XRTYKSOWFFHNIW-WCQYABFASA-N	-1	1	365.434	0.854	10	30		FCEEMM
CC(C)(C)OC(=O)N1CCC(N=NC2=NCC(=O)[N-]2)[C@H]([C@@H]2CCOC2)C1	ZINC000863177731	1209935359	/nfs/dbraw/zinc/93/53/59/1209935359.db2.gz	VSQQKSXIYBCJMO-NEPJUHHUSA-N	-1	1	365.434	0.711	10	30		FCEEMM
C#CCn1ccc(CN(CCOC)Cc2nc3c(c(=O)[n-]2)COCC3)n1	ZINC001330656940	1266077091	/nfs/dbraw/zinc/07/70/91/1266077091.db2.gz	YSKCVIFHZUFYDD-UHFFFAOYSA-N	-1	1	357.414	0.733	10	30		FCEEMM
C#CCOCCC(=O)N1C[C@@H]2CN(C(=O)c3ncccc3[O-])C[C@]2(C)C1	ZINC001282437501	1261452014	/nfs/dbraw/zinc/45/20/14/1261452014.db2.gz	GDZYNQLHXWCHFT-KUHUBIRLSA-N	-1	1	357.410	0.748	10	30		FCEEMM
C#C[C@@H]1CCCN(C(=O)C(=O)N2CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@H]2C)C1	ZINC001327178136	1265247292	/nfs/dbraw/zinc/24/72/92/1265247292.db2.gz	VMWIRSZARXIHHQ-JHJVBQTASA-N	-1	1	373.375	0.916	10	30		FCEEMM
COC(=O)CN(CC#N)C(=O)CCc1c(C)nc(-c2ccncc2)[n-]c1=O	ZINC001544343289	1267577210	/nfs/dbraw/zinc/57/72/10/1267577210.db2.gz	VXVWSMMAYCEMLT-UHFFFAOYSA-N	-1	1	369.381	0.598	10	30		FCEEMM
C=CCN(C(=O)c1ccc(S(=O)(=O)[N-]CC(N)=O)o1)c1ccccc1	ZINC001556871759	1268902006	/nfs/dbraw/zinc/90/20/06/1268902006.db2.gz	VVZGJSIDWYAXEV-UHFFFAOYSA-N	-1	1	363.395	0.876	10	30		FCEEMM
C=CCCC(=O)N1CC[C@H]2CN(C(=O)c3cc(=O)n4[n-]cnc4n3)C[C@H]21	ZINC001682179648	1283536793	/nfs/dbraw/zinc/53/67/93/1283536793.db2.gz	MCRUOLXWFSFLKN-WCQYABFASA-N	-1	1	356.386	0.057	10	30		FCEEMM
C#CCCCC(=O)N[C@H]1CCN(C(=O)c2cc(=O)n3[n-]cnc3n2)[C@@H]1CC	ZINC001736191629	1289192884	/nfs/dbraw/zinc/19/28/84/1289192884.db2.gz	XAMYUMPCUQDLSS-GXTWGEPZSA-N	-1	1	370.413	0.330	10	30		FCEEMM
C#CCCCC(=O)N[C@@H]1CN(C(=O)c2cnc(C3CC3)[n-]c2=O)C[C@H]1O	ZINC001739414940	1289940060	/nfs/dbraw/zinc/94/00/60/1289940060.db2.gz	XHWBIOVJADJADU-ZIAGYGMSSA-N	-1	1	358.398	0.165	10	30		FCEEMM
Cc1nc(C(C)C)[n-]c(=O)c1C(=O)N1C[C@@H](NC(=O)[C@@H](C)C#N)[C@@H](O)C1	ZINC001739676474	1290343312	/nfs/dbraw/zinc/34/33/12/1290343312.db2.gz	GMJGVJKDKBPUPJ-WCQGTBRESA-N	-1	1	361.402	0.075	10	30		FCEEMM
C[C@H]1CCc2[nH]ncc2[C@H]1C(=O)N1CC(n2cc(C#N)c(=O)[n-]c2=O)C1	ZINC001648028980	1291097641	/nfs/dbraw/zinc/09/76/41/1291097641.db2.gz	UIEWMZQWXIIUNB-XPTSAGLGSA-N	-1	1	354.370	0.293	10	30		FCEEMM
CS(=O)(=O)[C@@H]1CCCC1=N[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000748255115	836292833	/nfs/dbraw/zinc/29/28/33/836292833.db2.gz	LXFZEOHPPRBLCB-LLVKDONJSA-N	-1	1	361.401	0.826	10	30		FCEEMM
C=C(C)Cn1c(Cc2nnn[n-]2)nnc1N1CC(OC)(C(F)(F)F)C1	ZINC001122535872	848518172	/nfs/dbraw/zinc/51/81/72/848518172.db2.gz	KLGQUZYLQFQWNA-UHFFFAOYSA-N	-1	1	358.328	0.726	10	30		FCEEMM
C=C(C)Cn1c(Cc2nn[n-]n2)nnc1N1CC(OC)(C(F)(F)F)C1	ZINC001122535872	848518177	/nfs/dbraw/zinc/51/81/77/848518177.db2.gz	KLGQUZYLQFQWNA-UHFFFAOYSA-N	-1	1	358.328	0.726	10	30		FCEEMM
COCC#CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1[O-]	ZINC001328272451	871329400	/nfs/dbraw/zinc/32/94/00/871329400.db2.gz	JMGMDLLJGQEWFD-UHFFFAOYSA-N	-1	1	354.384	0.001	10	30		FCEEMM
C#CCCN(CCOC)c1nnc(-c2nc(Cl)n[n-]2)n1CCOC	ZINC001345762284	871485023	/nfs/dbraw/zinc/48/50/23/871485023.db2.gz	GFTXYUUQBJZRLY-UHFFFAOYSA-N	-1	1	353.814	0.839	10	30		FCEEMM
COc1c(=O)[n-]c(=O)[nH]c1C(=O)N1CCN(c2ncccc2C#N)CC1	ZINC000473358161	250223662	/nfs/dbraw/zinc/22/36/62/250223662.db2.gz	RBVBKTQFIMIYDM-UHFFFAOYSA-N	-1	1	356.342	0.125	10	30		FCEEMM
N#Cc1ccc(Cl)c(S(=O)(=O)N2CCCN(CC(=O)[O-])CC2)c1	ZINC000275219561	488773887	/nfs/dbraw/zinc/77/38/87/488773887.db2.gz	DEWKLYALSPNXHU-UHFFFAOYSA-N	-1	1	357.819	0.993	10	30		FCEEMM
C[C@@H]1[C@@H](C)CN1S(=O)(=O)CCCS(=O)(=O)[N-]c1ccc(C#N)cn1	ZINC000349486473	489297524	/nfs/dbraw/zinc/29/75/24/489297524.db2.gz	VPWPZMAZZNNSSK-NWDGAFQWSA-N	-1	1	372.472	0.755	10	30		FCEEMM
C[C@H]1CN(S(=O)(=O)CCCS(=O)(=O)[N-]c2cccc(C#N)n2)[C@H]1C	ZINC000349484976	489297746	/nfs/dbraw/zinc/29/77/46/489297746.db2.gz	SVMVCZMHFAOVDU-RYUDHWBXSA-N	-1	1	372.472	0.755	10	30		FCEEMM
Cc1cc(N2CC[C@H]([N-]S(=O)(=O)CC3(C#N)CCC3)C2=O)n(C)n1	ZINC000555354043	491247579	/nfs/dbraw/zinc/24/75/79/491247579.db2.gz	PWQBJGVIJCPFHI-LBPRGKRZSA-N	-1	1	351.432	0.447	10	30		FCEEMM
CN(C)S(=O)(=O)N1CCCN(C(=O)c2ccc(C#N)c([O-])c2)CC1	ZINC000461315169	489901886	/nfs/dbraw/zinc/90/18/86/489901886.db2.gz	YHWQZMDOMFCSSM-UHFFFAOYSA-N	-1	1	352.416	0.218	10	30		FCEEMM
Cn1ccc(N2CCC[C@H]([N-]S(=O)(=O)CC3(C#N)CCC3)C2=O)n1	ZINC000477575166	489973883	/nfs/dbraw/zinc/97/38/83/489973883.db2.gz	LMKAVOUEJGZMNA-LBPRGKRZSA-N	-1	1	351.432	0.529	10	30		FCEEMM
Cn1ccnc1CN1CCC[C@H](NC(=O)c2ccc(C#N)c([O-])c2)C1=O	ZINC000526947693	490686884	/nfs/dbraw/zinc/68/68/84/490686884.db2.gz	UFNURWJFSLZECL-AWEZNQCLSA-N	-1	1	353.382	0.918	10	30		FCEEMM
COC(=O)[C@@H]([N-]S(=O)(=O)Cc1cc(C#N)ccc1F)c1ccnn1C	ZINC000592090511	491831770	/nfs/dbraw/zinc/83/17/70/491831770.db2.gz	ALDNRSJFPLOMEA-AWEZNQCLSA-N	-1	1	366.374	0.765	10	30		FCEEMM
C[C@@H](C#N)NS(=O)(=O)CCCS(=O)(=O)[N-][C@H]1CCCC1(F)F	ZINC000594640246	546814246	/nfs/dbraw/zinc/81/42/46/546814246.db2.gz	XPPCWUDPFSSLSX-UWVGGRQHSA-N	-1	1	359.420	0.315	10	30		FCEEMM
O=S1(=O)[N-]/C(=N/CCc2nc(-c3ccncn3)no2)c2ccccc21	ZINC000904863442	665993566	/nfs/dbraw/zinc/99/35/66/665993566.db2.gz	GPPBARVAMJLXNW-UHFFFAOYSA-N	-1	1	356.367	0.808	10	30		FCEEMM
O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]N=C1CCCS(=O)(=O)CC1	ZINC000853313726	671546204	/nfs/dbraw/zinc/54/62/04/671546204.db2.gz	GOLCTZBENIEDIZ-UHFFFAOYSA-N	-1	1	361.401	0.828	10	30		FCEEMM
C#C[C@H](CO)NC(=O)C[N-]S(=O)(=O)c1c(Cl)cccc1Cl	ZINC000854766522	671601358	/nfs/dbraw/zinc/60/13/58/671601358.db2.gz	SEKBXWHKZUGQLB-MRVPVSSYSA-N	-1	1	351.211	0.382	10	30		FCEEMM
C=CCCO[N-]C(=O)[C@H]1CS(=O)(=O)CC12CN(C(=O)OC(C)(C)C)C2	ZINC000856028434	671674685	/nfs/dbraw/zinc/67/46/85/671674685.db2.gz	SWIUVFCETFPJQP-GFCCVEGCSA-N	-1	1	374.459	0.892	10	30		FCEEMM
C#CC[C@H]([N-]S(=O)(=O)C[C@H](Cc1ccc(F)cc1)OC)C(=O)OC	ZINC000859184684	671798624	/nfs/dbraw/zinc/79/86/24/671798624.db2.gz	OVTSAEAIPPBDHV-GJZGRUSLSA-N	-1	1	357.403	0.868	10	30		FCEEMM
C#CC[C@H](COC)NS(=O)(=O)c1ccc([N-]S(C)(=O)=O)cc1F	ZINC000859427878	671826595	/nfs/dbraw/zinc/82/65/95/671826595.db2.gz	PPDDAKOMAPBXRT-LLVKDONJSA-N	-1	1	364.420	0.514	10	30		FCEEMM
C=CCCC(=O)N[C@@H]1C[C@H]2CC[C@@H]1N2C(=O)c1[nH]c(=O)[n-]c(=O)c1OC	ZINC001719880719	1188396236	/nfs/dbraw/zinc/39/62/36/1188396236.db2.gz	OZDNIOHOMNPZJF-MXWKQRLJSA-N	-1	1	362.386	0.724	10	30		FCEEMM
C[C@@]12CN(C(=O)CSCC#N)C[C@@H]1CN(C(=O)c1ncccc1[O-])C2	ZINC001573722824	1270860559	/nfs/dbraw/zinc/86/05/59/1270860559.db2.gz	OFYIWEKQJZTCHR-PXAZEXFGSA-N	-1	1	360.439	0.964	10	30		FCEEMM
C=CCCCC(=O)N[C@@H]1CN(C(=O)c2cnc(C3CC3)[n-]c2=O)C[C@@H]1O	ZINC001739673703	1290337551	/nfs/dbraw/zinc/33/75/51/1290337551.db2.gz	BXMKZKALBRFUIC-KGLIPLIRSA-N	-1	1	360.414	0.717	10	30		FCEEMM
C=CCN1C(=O)c2ccc(C(=O)N3CCOC[C@@H]3c3nn[n-]n3)cc2C1=O	ZINC001631568857	1290739527	/nfs/dbraw/zinc/73/95/27/1290739527.db2.gz	SRAMGTQSLZXKNQ-CYBMUJFWSA-N	-1	1	368.353	0.195	10	30		FCEEMM
C[C@@H]1CCc2[nH]ncc2[C@@H]1C(=O)N1CC(n2cc(C#N)c(=O)[n-]c2=O)C1	ZINC001648028981	1291097502	/nfs/dbraw/zinc/09/75/02/1291097502.db2.gz	UIEWMZQWXIIUNB-YMTOWFKASA-N	-1	1	354.370	0.293	10	30		FCEEMM
N#Cc1cccc(C2(NCc3cc(=O)n4[n-]c(N)nc4n3)CCOCC2)c1	ZINC001659474834	1291639258	/nfs/dbraw/zinc/63/92/58/1291639258.db2.gz	DGKJGODWZKLRGS-UHFFFAOYSA-N	-1	1	365.397	0.667	10	30		FCEEMM
CSc1[n-]c(=O)c(C(=O)N2C[C@@H](C)N(CCO)C[C@H]2C)cc1C#N	ZINC001142519699	849447385	/nfs/dbraw/zinc/44/73/85/849447385.db2.gz	VCWYTUFDRCDDSM-GHMZBOCLSA-N	-1	1	350.444	0.908	10	30		FCEEMM
C#CC[C@H]([N-]S(=O)(=O)C[C@H]1CCC[C@@H](C(F)(F)F)O1)C(=O)OC	ZINC001212123211	854373181	/nfs/dbraw/zinc/37/31/81/854373181.db2.gz	FTXWIPGPQJEYEX-VWYCJHECSA-N	-1	1	357.350	0.971	10	30		FCEEMM
C#C[C@H](NC(=O)C(=O)NCCc1c(F)cc([O-])cc1F)[C@H]1CCCO1	ZINC000930466632	674029460	/nfs/dbraw/zinc/02/94/60/674029460.db2.gz	KUINCGHUNVZWJA-LSDHHAIUSA-N	-1	1	352.337	0.626	10	30		FCEEMM
N#Cc1ccc(S(=O)(=O)CCN2CCC[C@@H](c3nc(=O)[n-][nH]3)C2)cc1	ZINC000288567955	488993155	/nfs/dbraw/zinc/99/31/55/488993155.db2.gz	AMMPUFAKPLREPR-CYBMUJFWSA-N	-1	1	361.427	0.623	10	30		FCEEMM
N#CCc1ccnc([N-]S(=O)(=O)CCCS(=O)(=O)N2CCCO2)c1	ZINC000349472515	489293772	/nfs/dbraw/zinc/29/37/72/489293772.db2.gz	VVXCLKYAWBDBTK-UHFFFAOYSA-N	-1	1	374.444	0.247	10	30		FCEEMM
Cc1cc(N2CC[C@@H]([N-]S(=O)(=O)CC3(C#N)CCC3)C2=O)n(C)n1	ZINC000555354042	491247408	/nfs/dbraw/zinc/24/74/08/491247408.db2.gz	PWQBJGVIJCPFHI-GFCCVEGCSA-N	-1	1	351.432	0.447	10	30		FCEEMM
COc1ccc(NC(=O)[C@H](C)n2cnc(C#N)n2)cc1[N-]S(C)(=O)=O	ZINC000467016356	490240197	/nfs/dbraw/zinc/24/01/97/490240197.db2.gz	WJCLZLXLRMYTON-VIFPVBQESA-N	-1	1	364.387	0.730	10	30		FCEEMM
CCO[C@@H]1C[C@@]([N-]S(=O)(=O)N(C)[C@H](C)CC#N)(C(=O)OC)C1(C)C	ZINC000509245773	490407098	/nfs/dbraw/zinc/40/70/98/490407098.db2.gz	DPSZIQWDPJGJDK-LALPHHSUSA-N	-1	1	361.464	0.802	10	30		FCEEMM
C=CC[C@@H](CO)NS(=O)(=O)c1ccc([N-]S(C)(=O)=O)cc1F	ZINC000542703857	490905050	/nfs/dbraw/zinc/90/50/50/490905050.db2.gz	ZUYYITYIKOGCNI-JTQLQIEISA-N	-1	1	352.409	0.413	10	30		FCEEMM
Cn1cc(N2CC[C@@H]([N-]S(=O)(=O)CC3(C#N)CCCC3)C2=O)cn1	ZINC000544726547	490977886	/nfs/dbraw/zinc/97/78/86/490977886.db2.gz	VHGVIECYSLIWNB-CYBMUJFWSA-N	-1	1	351.432	0.529	10	30		FCEEMM
Cn1ccc(N2CCC[C@@H]([N-]S(=O)(=O)CC3(C#N)CCCC3)C2=O)n1	ZINC000544714752	490977901	/nfs/dbraw/zinc/97/79/01/490977901.db2.gz	RAWSHKNZPNJQSQ-CYBMUJFWSA-N	-1	1	365.459	0.919	10	30		FCEEMM
N#CCc1cccc(S(=O)(=O)N[C@@H](CN2CCCCC2)C(=O)[O-])c1	ZINC000619470677	492264535	/nfs/dbraw/zinc/26/45/35/492264535.db2.gz	BPKODFACVGPDPL-HNNXBMFYSA-N	-1	1	351.428	0.970	10	30		FCEEMM
Cn1cc(S(=O)(=O)[N-]C(C)(C)c2cccc(C#N)c2)c(=O)n(C)c1=O	ZINC000594814174	547013583	/nfs/dbraw/zinc/01/35/83/547013583.db2.gz	VNVPQRRMWZZHJL-UHFFFAOYSA-N	-1	1	362.411	0.169	10	30		FCEEMM
C=C(Cl)C[C@H]([N-]S(=O)(=O)[C@H]1CC(=O)N(CC)C1)C(=O)OCC	ZINC000867588622	672342930	/nfs/dbraw/zinc/34/29/30/672342930.db2.gz	GFQPWUKPAMHVHM-QWRGUYRKSA-N	-1	1	352.840	0.601	10	30		FCEEMM
COc1c(=O)[n-]c(=O)[nH]c1C(=O)N1C[C@@H](C)[C@H](NC(=O)C#CC(C)C)C1	ZINC001489449691	1208838333	/nfs/dbraw/zinc/83/83/33/1208838333.db2.gz	ZOHJKYZVTZUZEE-GHMZBOCLSA-N	-1	1	362.386	0.133	10	30		FCEEMM
C#CC[C@@H](COC)NC(=O)CCc1c(C)nc(N2CCOCC2)[n-]c1=O	ZINC000863795769	1209952203	/nfs/dbraw/zinc/95/22/03/1209952203.db2.gz	UIQDYYCLAZBTOO-AWEZNQCLSA-N	-1	1	362.430	0.414	10	30		FCEEMM
COc1c(=O)[n-]c(=O)[nH]c1C(=O)N[C@@H]1C[C@H]2CC[C@@H]1N2C(=O)C#CC(C)C	ZINC001490839941	1211947802	/nfs/dbraw/zinc/94/78/02/1211947802.db2.gz	WZCJHEKELVQYBK-UTUOFQBUSA-N	-1	1	374.397	0.418	10	30		FCEEMM
C#CC[C@H]1CCCN(C(=O)C(=O)N2CC[C@@](C)([N-]C(=O)C(F)(F)F)C2)C1	ZINC001330494743	1266039856	/nfs/dbraw/zinc/03/98/56/1266039856.db2.gz	BTGUXEUOZUFUJD-BLLLJJGKSA-N	-1	1	373.375	0.918	10	30		FCEEMM
C=CCCC(=O)N[C@H]1C[C@H]2CC[C@@H]1N2C(=O)c1cc(=O)n2[n-]cnc2n1	ZINC001522126036	1266355857	/nfs/dbraw/zinc/35/58/57/1266355857.db2.gz	IARRRXBFNGZPGG-MDZLAQPJSA-N	-1	1	356.386	0.246	10	30		FCEEMM
C=C[C@](C)(CCOC)C(=O)N[C@H]1CCN(Cc2nc(=O)n(C)[n-]2)[C@@H]1C	ZINC001479715213	1263381026	/nfs/dbraw/zinc/38/10/26/1263381026.db2.gz	UFMKULARIQKVJK-IIYDPXPESA-N	-1	1	351.451	0.416	10	30		FCEEMM
C=C[C@@H]1OCC[C@H]1C(=O)N(CCC)[C@@H]1CCN(Cc2nc(=O)n(C)[n-]2)C1	ZINC001481407176	1263441690	/nfs/dbraw/zinc/44/16/90/1263441690.db2.gz	AAMGUGPGZORONU-KFWWJZLASA-N	-1	1	363.462	0.512	10	30		FCEEMM
CCN(CCC#N)C(=O)CN1CC[C@H](NC(=O)c2ncccc2[O-])[C@H]1C	ZINC001316781191	1263472012	/nfs/dbraw/zinc/47/20/12/1263472012.db2.gz	KUEPHFLUPRPDIU-KGLIPLIRSA-N	-1	1	359.430	0.742	10	30		FCEEMM
C=C[C@@H]1OCC[C@H]1C(=O)N1CC[C@@](O)(CNC(=O)c2ncccc2[O-])C1	ZINC001506812855	1264342905	/nfs/dbraw/zinc/34/29/05/1264342905.db2.gz	AZLAHYCNUYXJOD-UVBSCNOISA-N	-1	1	361.398	0.072	10	30		FCEEMM
C#C[C@H]1CCCN(C(=O)C(=O)N2CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@H]2C)C1	ZINC001327178135	1265247307	/nfs/dbraw/zinc/24/73/07/1265247307.db2.gz	VMWIRSZARXIHHQ-FRRDWIJNSA-N	-1	1	373.375	0.916	10	30		FCEEMM
C=CCN1C[C@@H](c2ccccc2)[C@H](NC(=O)CCc2n[nH]c(=O)[n-]c2=O)C1	ZINC001707093037	1286436712	/nfs/dbraw/zinc/43/67/12/1286436712.db2.gz	FMZCYLUZGDOUFT-GOEBONIOSA-N	-1	1	369.425	0.986	10	30		FCEEMM
C=CCCO[C@H](C)C(=O)N[C@H]1CCN(Cc2nc(=O)n(C)[n-]2)[C@@H]1CC	ZINC001707187878	1286493485	/nfs/dbraw/zinc/49/34/85/1286493485.db2.gz	BWAVOMWXOYELBB-HZSPNIEDSA-N	-1	1	351.451	0.559	10	30		FCEEMM
C=CCCO[C@H](C)C(=O)N[C@@H]1CN(C(=O)c2ncccc2[O-])C[C@H]1OC	ZINC001719218418	1287883936	/nfs/dbraw/zinc/88/39/36/1287883936.db2.gz	PVGXGHYJJQDPJM-UMVBOHGHSA-N	-1	1	363.414	0.724	10	30		FCEEMM
O=C(CC#Cc1ccccc1)N1C[C@@H](NC(=O)c2ncccc2[O-])[C@@H](O)C1	ZINC001739618072	1290246667	/nfs/dbraw/zinc/24/66/67/1290246667.db2.gz	PDVXVOHNDGYKLB-WBVHZDCISA-N	-1	1	365.389	0.531	10	30		FCEEMM
COc1cc(C#N)ccc1OCC(=O)NCc1nc2c(c(=O)[n-]1)COCC2	ZINC001650748953	1291177842	/nfs/dbraw/zinc/17/78/42/1291177842.db2.gz	PHLGDVFYKVZRKE-UHFFFAOYSA-N	-1	1	370.365	0.830	10	30		FCEEMM
C#CC[C@H](CO)[N-]S(=O)(=O)c1cn(CCCCCC)c(=O)[nH]c1=O	ZINC001655956556	1291492896	/nfs/dbraw/zinc/49/28/96/1291492896.db2.gz	OXOJNQCEAJQSQP-GFCCVEGCSA-N	-1	1	357.432	0.192	10	30		FCEEMM
C=CCCC[C@H]([N-]S(=O)(=O)c1n[nH]cc1C(=O)OCC)C(=O)OC	ZINC001213735368	854742943	/nfs/dbraw/zinc/74/29/43/854742943.db2.gz	SYLHCNWAKVCGRP-NSHDSACASA-N	-1	1	359.404	0.763	10	30		FCEEMM
N#Cc1ccc(S(=O)(=O)N[C@@H](CN2CCCCC2)C(=O)[O-])cc1F	ZINC000291863859	214061373	/nfs/dbraw/zinc/06/13/73/214061373.db2.gz	KGEIODZGNRQZOC-AWEZNQCLSA-N	-1	1	355.391	0.915	10	30		FCEEMM
C#CCO[C@H](C)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1[O-]	ZINC000294924342	489190496	/nfs/dbraw/zinc/19/04/96/489190496.db2.gz	AVOGBRJQSFRULS-GFCCVEGCSA-N	-1	1	368.411	0.390	10	30		FCEEMM
N#Cc1ccc(C(=O)NCC(=O)N2CCC[C@@H](c3nc(=O)[n-][nH]3)C2)cc1	ZINC000282973015	489203156	/nfs/dbraw/zinc/20/31/56/489203156.db2.gz	SKYUNZYZKQZYSD-CYBMUJFWSA-N	-1	1	354.370	0.106	10	30		FCEEMM
C[C@@H]1CN(S(=O)(=O)CCCS(=O)(=O)[N-]c2cccc(C#N)n2)[C@H]1C	ZINC000349484974	489297391	/nfs/dbraw/zinc/29/73/91/489297391.db2.gz	SVMVCZMHFAOVDU-NEPJUHHUSA-N	-1	1	372.472	0.755	10	30		FCEEMM
CC[C@H]1CCN1S(=O)(=O)CCCS(=O)(=O)[N-]c1cc(C#N)ccn1	ZINC000349487329	489297970	/nfs/dbraw/zinc/29/79/70/489297970.db2.gz	XHFHTHZHEQCLMA-ZDUSSCGKSA-N	-1	1	372.472	0.899	10	30		FCEEMM
N#Cc1ccc(CS(=O)(=O)N[C@H](CN2CCCCC2)C(=O)[O-])cc1	ZINC000575872290	491566906	/nfs/dbraw/zinc/56/69/06/491566906.db2.gz	KZVVWYQAHHKCNM-OAHLLOKOSA-N	-1	1	351.428	0.917	10	30		FCEEMM
C[C@@H]1C[C@H]1NS(=O)(=O)CCCCS(=O)(=O)[N-]c1ccc(C#N)cn1	ZINC000600769773	491881282	/nfs/dbraw/zinc/88/12/82/491881282.db2.gz	ZQGYGNQWUSXKTB-DGCLKSJQSA-N	-1	1	372.472	0.803	10	30		FCEEMM
Cc1ccnc([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(CC#N)C2)c1	ZINC000595965630	491966152	/nfs/dbraw/zinc/96/61/52/491966152.db2.gz	QTXFALVAANNESD-UHFFFAOYSA-N	-1	1	372.472	0.697	10	30		FCEEMM
CS(=O)(=O)c1n[n-]c(NC(=O)[C@@H]2CCCN2c2ccc(C#N)cc2)n1	ZINC000609599534	492215675	/nfs/dbraw/zinc/21/56/75/492215675.db2.gz	GQNFROCDHNILCF-LBPRGKRZSA-N	-1	1	360.399	0.687	10	30		FCEEMM
CS(=O)(=O)c1nnc(NC(=O)[C@@H]2CCCN2c2ccc(C#N)cc2)[n-]1	ZINC000609599534	492215678	/nfs/dbraw/zinc/21/56/78/492215678.db2.gz	GQNFROCDHNILCF-LBPRGKRZSA-N	-1	1	360.399	0.687	10	30		FCEEMM
N#Cc1ccc(S(=O)(=O)[N-]C[C@H](Cc2ccc(F)cc2)C(N)=O)o1	ZINC000553814549	547332550	/nfs/dbraw/zinc/33/25/50/547332550.db2.gz	VOPWXLCJQBDGKV-NSHDSACASA-N	-1	1	351.359	0.913	10	30		FCEEMM
CNS(=O)(=O)c1ccc([O-])c(NC(=O)[C@H](O)c2ccc(C#N)cc2)c1	ZINC000794131179	668935198	/nfs/dbraw/zinc/93/51/98/668935198.db2.gz	OOFQARFIIJUAOU-OAHLLOKOSA-N	-1	1	361.379	0.844	10	30		FCEEMM
C[N-]S(=O)(=O)c1ccc(C(=O)N(C)C[C@@H](O)c2cccc(C#N)c2)o1	ZINC000846337119	671102742	/nfs/dbraw/zinc/10/27/42/671102742.db2.gz	DBQNQBIQYHYKJP-CYBMUJFWSA-N	-1	1	363.395	0.865	10	30		FCEEMM
C=C(Cl)C[C@@H]([N-]S(=O)(=O)C[C@H]1CN(C)CCO1)C(=O)OCC	ZINC000867590194	672343408	/nfs/dbraw/zinc/34/34/08/672343408.db2.gz	WZHOQWOSUPVKHQ-VXGBXAGGSA-N	-1	1	354.856	0.311	10	30		FCEEMM
C=C(Cl)C[C@H]([N-]S(=O)(=O)[C@H]1CC(=O)N(C2CC2)C1)C(=O)OCC	ZINC000867590404	672343714	/nfs/dbraw/zinc/34/37/14/672343714.db2.gz	ZOLXCGKPDUNFML-RYUDHWBXSA-N	-1	1	364.851	0.743	10	30		FCEEMM
CC(N=NC1=NC(=O)C(=O)[N-]1)[C@H]1CN(C(=O)OCc2ccccc2)CCO1	ZINC000783864551	1221220154	/nfs/dbraw/zinc/22/01/54/1221220154.db2.gz	RRMSYHPFRVVNKQ-CYBMUJFWSA-N	-1	1	373.369	0.002	10	30		FCEEMM
C#CCn1ccc(CN(CCOC)C(=O)c2[nH]c(=O)[n-]c(=O)c2OC)n1	ZINC001139833180	1222559952	/nfs/dbraw/zinc/55/99/52/1222559952.db2.gz	CMTGCZMGKIZYNP-UHFFFAOYSA-N	-1	1	361.358	0.015	10	30		FCEEMM
C=C[C@@H]1OCC[C@H]1C(=O)N[C@@H]1CCN(Cc2nc(=O)n(C)[n-]2)CC1(C)C	ZINC000941038083	1246444730	/nfs/dbraw/zinc/44/47/30/1246444730.db2.gz	ASYQXIQQOGBUCL-HZSPNIEDSA-N	-1	1	363.462	0.416	10	30		FCEEMM
C#CCO[C@@H](C)C(=O)N1C[C@H]2CN(C(=O)c3ncccc3[O-])C[C@@]2(C)C1	ZINC001521600563	1266148121	/nfs/dbraw/zinc/14/81/21/1266148121.db2.gz	UJAHFIOMFNZCMJ-CKFHNAJUSA-N	-1	1	357.410	0.746	10	30		FCEEMM
COC(=O)[C@@]1(N2CCN(C(=O)c3ccc(C#N)c([O-])c3)CC2)CCOC1	ZINC001331671688	1266263072	/nfs/dbraw/zinc/26/30/72/1266263072.db2.gz	WUBZOLREJCNLMN-GOSISDBHSA-N	-1	1	359.382	0.354	10	30		FCEEMM
CCOC(=O)c1n[n-]c(-c2cccc(CNC(=O)NCC#CCO)c2)n1	ZINC001254503890	1259887781	/nfs/dbraw/zinc/88/77/81/1259887781.db2.gz	ZQQVSIVQBNBOPT-UHFFFAOYSA-N	-1	1	357.370	0.443	10	30		FCEEMM
C=C(Cl)C[C@@H]([N-]S(=O)(=O)CCCS(C)(=O)=O)C(=O)OCC	ZINC001475580347	1263027198	/nfs/dbraw/zinc/02/71/98/1263027198.db2.gz	ZBBMQOGWTCQGDS-SNVBAGLBSA-N	-1	1	361.869	0.415	10	30		FCEEMM
C=C(C)CCC(=O)N1CC[C@H]2CN(C(=O)c3cc(=O)n4[n-]cnc4n3)C[C@H]21	ZINC001512816749	1264670788	/nfs/dbraw/zinc/67/07/88/1264670788.db2.gz	FOOURBZBZJQBFX-GXTWGEPZSA-N	-1	1	370.413	0.447	10	30		FCEEMM
C#CCN1CCN(c2nnc(-c3nnn[n-]3)n2CCc2ccccc2)CC1	ZINC001522281771	1266463681	/nfs/dbraw/zinc/46/36/81/1266463681.db2.gz	ZIWGYUNSCDVNMR-UHFFFAOYSA-N	-1	1	363.429	0.456	10	30		FCEEMM
C#CCN1CCN(c2nnc(-c3nn[n-]n3)n2CCc2ccccc2)CC1	ZINC001522281771	1266463685	/nfs/dbraw/zinc/46/36/85/1266463685.db2.gz	ZIWGYUNSCDVNMR-UHFFFAOYSA-N	-1	1	363.429	0.456	10	30		FCEEMM
C=CCn1cc(C[N-]S(=O)(=O)c2cc(F)ccc2C(=O)OC)nn1	ZINC001561675179	1269253385	/nfs/dbraw/zinc/25/33/85/1269253385.db2.gz	DJEJELQDUJPZKJ-UHFFFAOYSA-N	-1	1	354.363	0.868	10	30		FCEEMM
Cn1c(Cc2nnn[n-]2)nnc1N1CCC(Oc2ccc(C#N)cc2)CC1	ZINC001344024279	1270078372	/nfs/dbraw/zinc/07/83/72/1270078372.db2.gz	WISXIRJOJJJZAF-UHFFFAOYSA-N	-1	1	365.401	0.838	10	30		FCEEMM
Cn1c(Cc2nn[n-]n2)nnc1N1CCC(Oc2ccc(C#N)cc2)CC1	ZINC001344024279	1270078386	/nfs/dbraw/zinc/07/83/86/1270078386.db2.gz	WISXIRJOJJJZAF-UHFFFAOYSA-N	-1	1	365.401	0.838	10	30		FCEEMM
C#CC[C@H](CC(=O)N1C[C@@H](NC(=O)c2cnn[nH]2)[C@@H](O)C1)c1ccccc1	ZINC001573011402	1270498424	/nfs/dbraw/zinc/49/84/24/1270498424.db2.gz	MCOSWQUSSGQQEF-OIISXLGYSA-N	-1	1	367.409	0.303	10	30		FCEEMM
C=C[C@@H]1OCC[C@H]1C(=O)NCCN(CCOC)C(=O)c1ncccc1[O-]	ZINC001718826894	1287588172	/nfs/dbraw/zinc/58/81/72/1287588172.db2.gz	RXGLGGLRXCITBF-HIFRSBDPSA-N	-1	1	363.414	0.583	10	30		FCEEMM
N#Cc1c[n-]n2c1nc(CN(CCO)CCOCC(F)(F)F)cc2=O	ZINC001641751002	1282973020	/nfs/dbraw/zinc/97/30/20/1282973020.db2.gz	BQYCVFWQPQKEDV-UHFFFAOYSA-N	-1	1	359.308	0.680	10	30		FCEEMM
C=CCCC(=O)N[C@@H]1CN(C(=O)c2c(C)nc(C(C)C)[n-]c2=O)C[C@H]1O	ZINC001682372152	1283585164	/nfs/dbraw/zinc/58/51/64/1283585164.db2.gz	VYQAOXSDIKJYMI-CHWSQXEVSA-N	-1	1	362.430	0.882	10	30		FCEEMM
C=CCCC(=O)N1C[C@@H](CNC(=O)CCn2cc[n-]c(=O)c2=O)[C@H](C)C1	ZINC001702809232	1285900517	/nfs/dbraw/zinc/90/05/17/1285900517.db2.gz	OJTIFMNSYFNYMM-ZIAGYGMSSA-N	-1	1	362.430	0.104	10	30		FCEEMM
C=CCN1C(=O)c2ccc(C(=O)N[C@@H](COC)c3nn[n-]n3)cc2C1=O	ZINC001595889677	1286268318	/nfs/dbraw/zinc/26/83/18/1286268318.db2.gz	VZPFLMOBFDQHEX-LBPRGKRZSA-N	-1	1	356.342	0.099	10	30		FCEEMM
C=C[C@@](C)(CCOC)C(=O)N[C@H]1CCN(Cc2nc(=O)n(C)[n-]2)[C@@H]1CC	ZINC001707197904	1286503667	/nfs/dbraw/zinc/50/36/67/1286503667.db2.gz	PLUCZIDWIPEYLW-IYOUNJFTSA-N	-1	1	365.478	0.806	10	30		FCEEMM
C#C[C@@H](CO)NS(=O)(=O)c1ccc([N-]S(=O)(=O)CCC)cc1F	ZINC001622181202	1290104054	/nfs/dbraw/zinc/10/40/54/1290104054.db2.gz	NJPSHJVMLCAFSL-JTQLQIEISA-N	-1	1	364.420	0.250	10	30		FCEEMM
C#CCN(CC(=O)N1CCSC[C@@H]1c1nn[n-]n1)C(=O)OC(C)(C)C	ZINC001138437663	849309870	/nfs/dbraw/zinc/30/98/70/849309870.db2.gz	KMAIARMQUMPBAR-LLVKDONJSA-N	-1	1	366.447	0.687	10	30		FCEEMM
CCCCCCC[C@]1(C)NC(=O)N(NC(=O)CCc2nn[n-]n2)C1=O	ZINC001297272381	866019599	/nfs/dbraw/zinc/01/95/99/866019599.db2.gz	FMUDWFDORCKFKX-HNNXBMFYSA-N	-1	1	351.411	0.835	10	30		FCEEMM
O=C1c2cccc3cc(S(=O)(=O)N4CCOCC4)cc(c32)C(=O)N1[O-]	ZINC000048524102	488072848	/nfs/dbraw/zinc/07/28/48/488072848.db2.gz	ZJABIQNMYVUSIY-UHFFFAOYSA-N	-1	1	362.363	0.846	10	30		FCEEMM
Cn1ccnc1CN1CCC[C@H]([N-]S(=O)(=O)c2ccc(C#N)o2)C1=O	ZINC000557834485	491399970	/nfs/dbraw/zinc/39/99/70/491399970.db2.gz	SIPPSOZGBIIGKC-LBPRGKRZSA-N	-1	1	363.399	0.354	10	30		FCEEMM
C[C@@H]1C[C@H]1NS(=O)(=O)CCCS(=O)(=O)[N-]c1cc(CC#N)ccn1	ZINC000600768455	491881301	/nfs/dbraw/zinc/88/13/01/491881301.db2.gz	XQKFALAGFIMGAW-DGCLKSJQSA-N	-1	1	372.472	0.607	10	30		FCEEMM
C[C@H](CC#N)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1[O-]	ZINC000597445022	492038467	/nfs/dbraw/zinc/03/84/67/492038467.db2.gz	PNBVAHFADIVTFC-LLVKDONJSA-N	-1	1	353.400	0.901	10	30		FCEEMM
N#C[C@@H](CO)NC(=O)C[N-]S(=O)(=O)c1c(Cl)cccc1Cl	ZINC000597749538	492063588	/nfs/dbraw/zinc/06/35/88/492063588.db2.gz	KRHCWKPLFSMERV-ZETCQYMHSA-N	-1	1	352.199	0.272	10	30		FCEEMM
C=C1C[C@H]2CC[C@@H](C1)N2C(=O)c1ccc(S(=O)(=O)[N-]CC(N)=O)o1	ZINC000620309097	492302752	/nfs/dbraw/zinc/30/27/52/492302752.db2.gz	KHAHYJKKVYXCEP-PHIMTYICSA-N	-1	1	353.400	0.366	10	30		FCEEMM
C=CCCC1(C[N-]S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CCCC1	ZINC000657064395	492707203	/nfs/dbraw/zinc/70/72/03/492707203.db2.gz	HDOGRAIQYYQUID-UHFFFAOYSA-N	-1	1	355.460	0.889	10	30		FCEEMM
N#Cc1cc(F)c(S(=O)(=O)[N-][C@H]2CCNC2=O)cc1Br	ZINC000594789753	547011530	/nfs/dbraw/zinc/01/15/30/547011530.db2.gz	FBVHVRBJGSGSNZ-VIFPVBQESA-N	-1	1	362.180	0.627	10	30		FCEEMM
CNS(=O)(=O)c1ccc([O-])c(NC(=O)[C@@H](O)c2ccc(C#N)cc2)c1	ZINC000794131178	668935073	/nfs/dbraw/zinc/93/50/73/668935073.db2.gz	OOFQARFIIJUAOU-HNNXBMFYSA-N	-1	1	361.379	0.844	10	30		FCEEMM
C#C[C@H]1COCCN1S(=O)(=O)c1ccc([N-]S(C)(=O)=O)cc1F	ZINC000841548801	670589476	/nfs/dbraw/zinc/58/94/76/670589476.db2.gz	JWRNUIYENZJUMO-NSHDSACASA-N	-1	1	362.404	0.220	10	30		FCEEMM
CN(C)C1(CS(=O)(=O)[N-]C(=O)COc2ccc(C#N)cc2)CCC1	ZINC000843017908	670767998	/nfs/dbraw/zinc/76/79/98/670767998.db2.gz	LBIZXINBKXVQNR-UHFFFAOYSA-N	-1	1	351.428	0.867	10	30		FCEEMM
C#CCNS(=O)(=O)CCCS(=O)(=O)[N-]c1cc(C2CC2)nc(C)n1	ZINC000848966881	671312731	/nfs/dbraw/zinc/31/27/31/671312731.db2.gz	FQOYSIDCVKHDMA-UHFFFAOYSA-N	-1	1	372.472	0.347	10	30		FCEEMM
N#Cc1cn(C2CN(C(=O)c3n[nH]cc3C(F)(F)F)C2)c(=O)[n-]c1=O	ZINC001648790423	1168203155	/nfs/dbraw/zinc/20/31/55/1168203155.db2.gz	IHHUXJHSXMXPFT-UHFFFAOYSA-N	-1	1	354.248	0.260	10	30		FCEEMM
C=CCCC(=O)N[C@H]1C[C@H]2CC[C@@H]1N2C(=O)c1[nH]c(=O)[n-]c(=O)c1OC	ZINC001719813318	1180916864	/nfs/dbraw/zinc/91/68/64/1180916864.db2.gz	OZDNIOHOMNPZJF-VWYCJHECSA-N	-1	1	362.386	0.724	10	30		FCEEMM
N#Cc1ccccc1NC1CCN(Cc2cc(=O)n3[n-]c(N)nc3n2)CC1	ZINC001174984222	1206298624	/nfs/dbraw/zinc/29/86/24/1206298624.db2.gz	OFKZJCDDRMFPGM-UHFFFAOYSA-N	-1	1	364.413	0.948	10	30		FCEEMM
COC[C@H](NC(=O)[C@@H]1CCN(c2ccc(C#N)cc2F)C1)c1nn[n-]n1	ZINC001177829543	1206347799	/nfs/dbraw/zinc/34/77/99/1206347799.db2.gz	ZKSCEBWMZGJZRG-YPMHNXCESA-N	-1	1	359.365	0.541	10	30		FCEEMM
C[C@]1(C#N)CCN(C(=O)C(=O)N2CCC(C[N-]C(=O)C(F)(F)F)CC2)C1	ZINC000850655426	1209475306	/nfs/dbraw/zinc/47/53/06/1209475306.db2.gz	NOLFNYDSACFUHV-OAHLLOKOSA-N	-1	1	374.363	0.666	10	30		FCEEMM
CC(C)(C)OC(=O)N1CCC[C@H]1[C@H]1COCCC1N=NC1=NCC(=O)[N-]1	ZINC000863175903	1209935482	/nfs/dbraw/zinc/93/54/82/1209935482.db2.gz	XRTYKSOWFFHNIW-AAEUAGOBSA-N	-1	1	365.434	0.854	10	30		FCEEMM
C#Cc1ccc(C(=O)N2C[C@@H](NC(=O)c3ncccc3[O-])[C@H](OC)C2)cn1	ZINC000941603807	1246714633	/nfs/dbraw/zinc/71/46/33/1246714633.db2.gz	XYBXLKVZKBGDEM-GDBMZVCRSA-N	-1	1	366.377	0.433	10	30		FCEEMM
C#CC[N@H+](C)CCCNC(=O)N1C[C@@H](C(=O)[O-])C2(CC(C(=O)OC)C2)C1	ZINC001262151689	1260271516	/nfs/dbraw/zinc/27/15/16/1260271516.db2.gz	RAOVCTRQQVKUNA-FVRSWCFKSA-N	-1	1	365.430	0.237	10	30		FCEEMM
N#Cc1c[n-]n2c1nc(CN1C[C@@]3(CO)CCCC[C@@]3(CO)C1)cc2=O	ZINC001473855707	1261502886	/nfs/dbraw/zinc/50/28/86/1261502886.db2.gz	XGWUOGCZYVJNBI-HDICACEKSA-N	-1	1	357.414	0.654	10	30		FCEEMM
C=CCNC(=O)[C@@H](C)N1CC[C@@H]2CN(C(=O)c3n[nH]c(C)c3[O-])C[C@@H]2C1	ZINC001316752229	1263454166	/nfs/dbraw/zinc/45/41/66/1263454166.db2.gz	LBNWQPLPOGNSLA-MCIONIFRSA-N	-1	1	361.446	0.508	10	30		FCEEMM
C=CCn1c(-c2cc(=O)[nH][n-]2)nnc1N1CCC(C)(N2CCOCC2)CC1	ZINC001340428095	1268544585	/nfs/dbraw/zinc/54/45/85/1268544585.db2.gz	DJULLCFSVNWXSQ-UHFFFAOYSA-N	-1	1	373.461	0.379	10	30		FCEEMM
CN1CCC[C@H]1c1cc(C(=O)N2CC(n3cc(C#N)c(=O)[n-]c3=O)C2)[nH]n1	ZINC001607497027	1288720005	/nfs/dbraw/zinc/72/00/05/1288720005.db2.gz	AGROJOMGTZDXFN-AWEZNQCLSA-N	-1	1	369.385	0.007	10	30		FCEEMM
C=CC(C)(C)C(=O)N[C@H]1CCN(C(=O)c2[nH]c(=O)[n-]c(=O)c2OC)[C@@H]1C	ZINC001736286389	1289244368	/nfs/dbraw/zinc/24/43/68/1289244368.db2.gz	OSOCDPGPGCLUCX-ZJUUUORDSA-N	-1	1	364.402	0.828	10	30		FCEEMM
Cc1cc(C)nc(-n2[n-]c(C(=O)NC3(C#N)CCN(C)CC3)cc2=O)n1	ZINC001615088323	1289751172	/nfs/dbraw/zinc/75/11/72/1289751172.db2.gz	LTSUNCCDXZZLJW-UHFFFAOYSA-N	-1	1	355.402	0.290	10	30		FCEEMM
CNS(=O)(=O)c1ccc([O-])c(NC(=O)c2cnn(CCC#N)c2C)c1	ZINC001629172482	1290582627	/nfs/dbraw/zinc/58/26/27/1290582627.db2.gz	XDDBUCFHOFPDIM-UHFFFAOYSA-N	-1	1	363.399	0.971	10	30		FCEEMM
N#Cc1cn(CCC(=O)N2CCc3nc[nH]c3C23CCC3)c(=O)[n-]c1=O	ZINC001643869919	1290921754	/nfs/dbraw/zinc/92/17/54/1290921754.db2.gz	QKXUDOVWRZZKKI-UHFFFAOYSA-N	-1	1	354.370	0.398	10	30		FCEEMM
Cc1c(C(=O)N2CC(n3cc(C#N)c(=O)[n-]c3=O)C2)ccc2cncn21	ZINC001648028500	1291097699	/nfs/dbraw/zinc/09/76/99/1291097699.db2.gz	CXPMGHDZWFPMRD-UHFFFAOYSA-N	-1	1	350.338	0.474	10	30		FCEEMM
C=CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(OC)ccc1[O-]	ZINC001660940470	1291675919	/nfs/dbraw/zinc/67/59/19/1291675919.db2.gz	QEJMCWUVGUWHMG-NSHDSACASA-N	-1	1	361.441	0.765	10	30		FCEEMM
C=CC(C)(C)C(=O)N[C@H]1C[C@H]2CC[C@@H]1N2C(=O)c1cc(=O)n2[n-]cnc2n1	ZINC001686068320	1292755425	/nfs/dbraw/zinc/75/54/25/1292755425.db2.gz	WEFRCGIDCXLHOG-MDZLAQPJSA-N	-1	1	370.413	0.492	10	30		FCEEMM
C#C[C@H]1CCCCN1C(=O)C(=O)N1CC[C@@](C)([N-]C(=O)C(F)(F)F)C1	ZINC001356417118	867999202	/nfs/dbraw/zinc/99/92/02/867999202.db2.gz	YMOYSTSYFQPYTG-XHDPSFHLSA-N	-1	1	359.348	0.670	10	30		FCEEMM
N#CCc1ccc(S(=O)(=O)N[C@@H](CN2CCCCC2)C(=O)[O-])cc1	ZINC001321454569	868479803	/nfs/dbraw/zinc/47/98/03/868479803.db2.gz	RNJMWKRLSZDVFI-HNNXBMFYSA-N	-1	1	351.428	0.970	10	30		FCEEMM
N#Cc1ccc(S(=O)(=O)N[C@H](Cc2cnc[nH]2)C(=O)[O-])c(Cl)c1	ZINC000321588646	488901497	/nfs/dbraw/zinc/90/14/97/488901497.db2.gz	CUZAHRJYYFITOV-LLVKDONJSA-N	-1	1	354.775	0.909	10	30		FCEEMM
N#Cc1cccnc1N1CCN(C(=O)c2cc([N+](=O)[O-])c[n-]c2=O)CC1	ZINC000279152873	488920882	/nfs/dbraw/zinc/92/08/82/488920882.db2.gz	FIIYVXFSRYMAKE-UHFFFAOYSA-N	-1	1	354.326	0.924	10	30		FCEEMM
C[C@H](CC#N)N(C)S(=O)(=O)[N-][C@H](C(=O)OCc1ccccc1)[C@H](C)O	ZINC000292936014	489181218	/nfs/dbraw/zinc/18/12/18/489181218.db2.gz	IFUHEJQIKPWMTQ-IPYPFGDCSA-N	-1	1	369.443	0.548	10	30		FCEEMM
C[C@@H]1CN(S(=O)(=O)CCCS(=O)(=O)[N-]c2ccc(C#N)cn2)[C@@H]1C	ZINC000349486475	489298183	/nfs/dbraw/zinc/29/81/83/489298183.db2.gz	VPWPZMAZZNNSSK-VXGBXAGGSA-N	-1	1	372.472	0.755	10	30		FCEEMM
N#CCNS(=O)(=O)c1ccccc1S(=O)(=O)[N-]C1(C(F)F)CC1	ZINC000563431291	491244591	/nfs/dbraw/zinc/24/45/91/491244591.db2.gz	YLQWOVRCJRWXTJ-UHFFFAOYSA-N	-1	1	365.383	0.564	10	30		FCEEMM
Cc1nc2cc(=O)[n-]n2c(C)c1CC(=O)N1CCN(C2CC2)[C@@H](C#N)C1	ZINC000370992161	489434624	/nfs/dbraw/zinc/43/46/24/489434624.db2.gz	MMFUKBAYFLJOTF-AWEZNQCLSA-N	-1	1	354.414	0.793	10	30		FCEEMM
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cncc([O-])c2)CC1	ZINC000521166311	490232063	/nfs/dbraw/zinc/23/20/63/490232063.db2.gz	RLYKHQAVUZKZLH-UHFFFAOYSA-N	-1	1	372.406	0.806	10	30		FCEEMM
CSc1[n-]c(=O)c(C(=O)N2CCN(CC(C)(C)O)CC2)cc1C#N	ZINC000521608326	490280144	/nfs/dbraw/zinc/28/01/44/490280144.db2.gz	ZJGWEAUFQBLPTH-UHFFFAOYSA-N	-1	1	350.444	0.909	10	30		FCEEMM
N#Cc1cc(S(=O)(=O)N2CCCN(CC(=O)[O-])CC2)ccc1Cl	ZINC000514768490	490787097	/nfs/dbraw/zinc/78/70/97/490787097.db2.gz	KVVOXWXGDWAXMV-UHFFFAOYSA-N	-1	1	357.819	0.993	10	30		FCEEMM
O=c1[n-]c(C2CCN(CC#CCN3C(=O)c4ccccc4C3=O)CC2)n[nH]1	ZINC000528482959	490802596	/nfs/dbraw/zinc/80/25/96/490802596.db2.gz	DSPJJGWTXIQJFG-UHFFFAOYSA-N	-1	1	365.393	0.989	10	30		FCEEMM
CN(C)S(=O)(=O)N1CCC[C@@H](NC(=O)c2ccc(C#N)c([O-])c2)C1	ZINC000558046541	491410588	/nfs/dbraw/zinc/41/05/88/491410588.db2.gz	YMPNJLJDZSXEGN-CYBMUJFWSA-N	-1	1	352.416	0.264	10	30		FCEEMM
Cn1ccnc1CN1CCC[C@H](NC(=O)c2cc([O-])cc(C#N)c2)C1=O	ZINC000589199893	491757473	/nfs/dbraw/zinc/75/74/73/491757473.db2.gz	MLWAAPLCOKFHAV-HNNXBMFYSA-N	-1	1	353.382	0.918	10	30		FCEEMM
COC(=O)[C@H]([N-]S(=O)(=O)c1ccc(C#N)cc1OC)c1ccnn1C	ZINC000592090592	491831540	/nfs/dbraw/zinc/83/15/40/491831540.db2.gz	CRRFXMKDUBHACC-CQSZACIVSA-N	-1	1	364.383	0.493	10	30		FCEEMM
C#CCSCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1[O-]	ZINC000895525097	665048731	/nfs/dbraw/zinc/04/87/31/665048731.db2.gz	WBERQRBLMDGIJJ-UHFFFAOYSA-N	-1	1	370.452	0.718	10	30		FCEEMM
CC#CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCOC[C@H]1c1nn[n-]n1	ZINC001170383134	1201210661	/nfs/dbraw/zinc/21/06/61/1201210661.db2.gz	LQLUFWKXEPUGNB-NEPJUHHUSA-N	-1	1	364.406	0.406	10	30		FCEEMM
C#CCn1ccc(CN(CCOC)C(=O)N=c2ccnc3n(C)[n-]cc2-3)n1	ZINC000806493308	1202741975	/nfs/dbraw/zinc/74/19/75/1202741975.db2.gz	SRRLCXTYYXWSTB-UHFFFAOYSA-N	-1	1	367.413	0.852	10	30		FCEEMM
CCN1CCN(c2ccc(CNc3[n-]c(=O)n(C)c(=O)c3C#N)cn2)CC1	ZINC001184873810	1206474053	/nfs/dbraw/zinc/47/40/53/1206474053.db2.gz	GXSAXSTZQWYXOW-UHFFFAOYSA-N	-1	1	369.429	0.094	10	30		FCEEMM
C#CCN(CC(=O)OC(C)(C)C)C(=O)C(=O)N=c1ccnc2n(C)[n-]cc1-2	ZINC000850608969	1209463940	/nfs/dbraw/zinc/46/39/40/1209463940.db2.gz	RHDVKEDFTWMMAK-UHFFFAOYSA-N	-1	1	371.397	0.084	10	30		FCEEMM
C[C@@H]1[C@H]([N-]C(=O)C(F)(F)F)CCCN1C(=O)C(=O)N1CC[C@@](C)(C#N)C1	ZINC000850683724	1209481265	/nfs/dbraw/zinc/48/12/65/1209481265.db2.gz	SLFBFDQBFCKPCF-HFAKWTLXSA-N	-1	1	374.363	0.807	10	30		FCEEMM
O=C1N=C(N=NC2CCCC[C@@H](N3C(=O)c4ccccc4C3=O)C2)[N-]C1=O	ZINC000765591450	1245302597	/nfs/dbraw/zinc/30/25/97/1245302597.db2.gz	MPJOEURUFNCPIJ-LLVKDONJSA-N	-1	1	367.365	0.573	10	30		FCEEMM
C#C[C@H]1CCCCN1C(=O)C(=O)N1CCC(C[N-]C(=O)C(F)(F)F)CC1	ZINC001336614886	1260184821	/nfs/dbraw/zinc/18/48/21/1260184821.db2.gz	RBHSZGFMFMARAY-ZDUSSCGKSA-N	-1	1	373.375	0.918	10	30		FCEEMM
C#CCNC(=O)CC(=O)N1C[C@@H]2CCC[C@]2(NC(=O)c2ncccc2[O-])C1	ZINC001282808269	1261638240	/nfs/dbraw/zinc/63/82/40/1261638240.db2.gz	OESJKLBTXXQVIZ-DJJJIMSYSA-N	-1	1	370.409	0.038	10	30		FCEEMM
C=C(C)[C@H](CC(=O)N1C[C@@H](O)[C@H](NC(=O)c2ncccc2[O-])C1)OCC	ZINC001289053651	1262083741	/nfs/dbraw/zinc/08/37/41/1262083741.db2.gz	CCEVHIIEKBLEMK-YUELXQCFSA-N	-1	1	363.414	0.460	10	30		FCEEMM
CC(C)C#CC(=O)N[C@@H]1CN(Cc2nc(=O)n(C)[n-]2)C[C@H]1c1ccccc1	ZINC001479422978	1263193390	/nfs/dbraw/zinc/19/33/90/1263193390.db2.gz	KZSXHOQSIWCNJY-DLBZAZTESA-N	-1	1	367.453	0.852	10	30		FCEEMM
C=C[C@@H]1OCC[C@H]1C(=O)N(CCC)[C@H]1CCN(Cc2nc(=O)n(C)[n-]2)C1	ZINC001481407178	1263441321	/nfs/dbraw/zinc/44/13/21/1263441321.db2.gz	AAMGUGPGZORONU-ZNMIVQPWSA-N	-1	1	363.462	0.512	10	30		FCEEMM
C#CCN1CCN(c2nnc(-c3nnn[n-]3)n2Cc2cccs2)CC1	ZINC001525506010	1266760994	/nfs/dbraw/zinc/76/09/94/1266760994.db2.gz	ZPCUBKGVBCAASF-UHFFFAOYSA-N	-1	1	355.431	0.323	10	30		FCEEMM
C#CCN1CCN(c2nnc(-c3nn[n-]n3)n2Cc2cccs2)CC1	ZINC001525506010	1266760997	/nfs/dbraw/zinc/76/09/97/1266760997.db2.gz	ZPCUBKGVBCAASF-UHFFFAOYSA-N	-1	1	355.431	0.323	10	30		FCEEMM
C=CCn1c(-c2nc(Cl)n[n-]2)nnc1N1CCN(C(C)=O)C[C@@H]1C	ZINC001339212509	1268187462	/nfs/dbraw/zinc/18/74/62/1268187462.db2.gz	WUQHSWCRWHNOAS-VIFPVBQESA-N	-1	1	350.814	0.960	10	30		FCEEMM
C=CCCCC(=O)N1CC[C@H]2CN(C(=O)c3cc(=O)n4[n-]cnc4n3)C[C@H]21	ZINC001341159948	1268819505	/nfs/dbraw/zinc/81/95/05/1268819505.db2.gz	VFKYOVYUYKCZMS-GXTWGEPZSA-N	-1	1	370.413	0.447	10	30		FCEEMM
COc1c(=O)[n-]c(=O)[nH]c1C(=O)N1CC[C@H](NC(=O)C#CC(C)C)[C@H]1C	ZINC001573486555	1270790787	/nfs/dbraw/zinc/79/07/87/1270790787.db2.gz	NBKSYUGTPUVJBP-MNOVXSKESA-N	-1	1	362.386	0.275	10	30		FCEEMM
N#Cc1ccc([C@@H]2CN(C(=O)CCn3cc[n-]c(=O)c3=O)CCO2)cc1	ZINC001636289438	1282479819	/nfs/dbraw/zinc/47/98/19/1282479819.db2.gz	ROZXOUVDSKYNFB-HNNXBMFYSA-N	-1	1	354.366	0.398	10	30		FCEEMM
Cc1nnc2n1C[C@@H](C(=O)N(C)C)N(C(=O)c1ccc(C#N)c([O-])c1)C2	ZINC001640375071	1282858336	/nfs/dbraw/zinc/85/83/36/1282858336.db2.gz	PCABGJFHBWZFSQ-ZDUSSCGKSA-N	-1	1	354.370	0.277	10	30		FCEEMM
C=CCOCC(=O)N[C@H]1CCN(C(=O)c2cnc(C3CC3)[n-]c2=O)[C@@H]1C	ZINC001736254269	1289219028	/nfs/dbraw/zinc/21/90/28/1289219028.db2.gz	NIYACVRPPPAEHV-RISCZKNCSA-N	-1	1	360.414	0.981	10	30		FCEEMM
C#C[C@@H](NC(=O)c1ccc(S(=O)(=O)[N-]CC(N)=O)o1)c1ccccc1	ZINC001643570842	1290905372	/nfs/dbraw/zinc/90/53/72/1290905372.db2.gz	OKQKJAQSSZYYTD-GFCCVEGCSA-N	-1	1	361.379	0.148	10	30		FCEEMM
COc1c(=O)[n-]c(=O)[nH]c1C(=O)N1CCN(c2ccc(C#N)nc2)CC1	ZINC001651414261	1291221667	/nfs/dbraw/zinc/22/16/67/1291221667.db2.gz	JRFBTWARFFJPAE-UHFFFAOYSA-N	-1	1	356.342	0.125	10	30		FCEEMM
C=C(C)Cn1c(-c2nc(Cl)n[n-]2)nnc1N1CC(=O)N(C)[C@@H](C)C1	ZINC001122490352	848515038	/nfs/dbraw/zinc/51/50/38/848515038.db2.gz	KQLZAYTYDWELIH-VIFPVBQESA-N	-1	1	350.814	0.960	10	30		FCEEMM
C#CCOc1ccccc1C[N-]S(=O)(=O)c1cc(C(=O)OC)no1	ZINC001187011322	851500208	/nfs/dbraw/zinc/50/02/08/851500208.db2.gz	BPAZAGZPAGCMBR-UHFFFAOYSA-N	-1	1	350.352	0.952	10	30		FCEEMM
N#Cc1ccc(S(=O)(=O)N[C@H](CN2CCCCC2)C(=O)[O-])cc1F	ZINC000291863862	214061129	/nfs/dbraw/zinc/06/11/29/214061129.db2.gz	KGEIODZGNRQZOC-CQSZACIVSA-N	-1	1	355.391	0.915	10	30		FCEEMM
C[C@H]1CN(S(=O)(=O)CCCS(=O)(=O)[N-]c2cc(C#N)ccn2)[C@H]1C	ZINC000349478171	489295557	/nfs/dbraw/zinc/29/55/57/489295557.db2.gz	JOLBUJQLCPHLBG-RYUDHWBXSA-N	-1	1	372.472	0.755	10	30		FCEEMM
C=CCNC(=O)CNC(=O)N1CC[C@H](C)[C@H]([N-]C(=O)C(F)(F)F)[C@@H]1C	ZINC000286694898	489418456	/nfs/dbraw/zinc/41/84/56/489418456.db2.gz	IRNRTUABAAIRCO-NHCYSSNCSA-N	-1	1	364.368	0.776	10	30		FCEEMM
COC(=O)[C@@H]([N-]S(=O)(=O)Cc1ccc(CC#N)cc1)c1ccnn1C	ZINC000592099461	491831851	/nfs/dbraw/zinc/83/18/51/491831851.db2.gz	YIXRBOTZJWUDEF-HNNXBMFYSA-N	-1	1	362.411	0.820	10	30		FCEEMM
COC(=O)C[C@@H]([N-]S(=O)(=O)Cc1ccc(CC#N)cc1)C(=O)OC	ZINC000592012648	546605419	/nfs/dbraw/zinc/60/54/19/546605419.db2.gz	PRQLUTXMPYLQMY-CYBMUJFWSA-N	-1	1	354.384	0.277	10	30		FCEEMM
Cc1c(C#N)c(NC(=O)c2ccc(S(=O)(=O)[N-]C(C)(C)C)o2)nn1C	ZINC000592646867	547361613	/nfs/dbraw/zinc/36/16/13/547361613.db2.gz	NIYLBGQDLPOADA-UHFFFAOYSA-N	-1	1	365.415	1.522	10	30		FCEEMM
C#CCN(C1CCN(C)CC1)S(=O)(=O)c1ccc(O)c(C(=O)[O-])c1	ZINC000907106896	666096358	/nfs/dbraw/zinc/09/63/58/666096358.db2.gz	ZXZNUPYRQGYPAN-UHFFFAOYSA-N	-1	1	352.412	0.809	10	30		FCEEMM
COc1nccnc1C=N[N-]S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1	ZINC000792995919	668910590	/nfs/dbraw/zinc/91/05/90/668910590.db2.gz	OVXVPAORCXSJDM-UHFFFAOYSA-N	-1	1	351.344	0.847	10	30		FCEEMM
C=CCNS(=O)(=O)c1ccc(CC(=O)[N-]OC[C@H]2CCOC2)s1	ZINC000822352890	669260280	/nfs/dbraw/zinc/26/02/80/669260280.db2.gz	FCWGNRMVPZGICJ-NSHDSACASA-N	-1	1	360.457	0.839	10	30		FCEEMM
C=C(Cl)C[C@@H]([N-]S(=O)(=O)[C@H]1CC(=O)N(CC)C1)C(=O)OCC	ZINC000867588623	672342830	/nfs/dbraw/zinc/34/28/30/672342830.db2.gz	GFQPWUKPAMHVHM-WDEREUQCSA-N	-1	1	352.840	0.601	10	30		FCEEMM
C#C[C@H]1CC[C@H](NS(=O)(=O)CCCS(=O)(=O)[N-]CC(F)F)CC1	ZINC000871870741	672577292	/nfs/dbraw/zinc/57/72/92/672577292.db2.gz	LLRPKILUQZYYDF-HAQNSBGRSA-N	-1	1	372.459	0.672	10	30		FCEEMM
Cn1cc([C@@H]2CS(=O)(=O)CCCN2C(=O)c2ccc(C#N)c([O-])c2)cn1	ZINC001177713017	1206345623	/nfs/dbraw/zinc/34/56/23/1206345623.db2.gz	MVFZKDZJSXWJPI-HNNXBMFYSA-N	-1	1	374.422	0.999	10	30		FCEEMM
N#Cc1cccc(NC(=O)C2CCN(C(=O)CCc3nn[n-]n3)CC2)c1	ZINC001143183592	1222868957	/nfs/dbraw/zinc/86/89/57/1222868957.db2.gz	FKWALBAGSDRBOS-UHFFFAOYSA-N	-1	1	353.386	0.881	10	30		FCEEMM
C#CCO[C@H](C)C(=O)N1C[C@H]2CN(C(=O)c3ncccc3[O-])C[C@@]2(C)C1	ZINC001521600562	1266148029	/nfs/dbraw/zinc/14/80/29/1266148029.db2.gz	UJAHFIOMFNZCMJ-BIENJYKASA-N	-1	1	357.410	0.746	10	30		FCEEMM
C=CCn1c(-c2noc(=O)[n-]2)nnc1N1CCN(CC(F)(F)F)CC1	ZINC001341974297	1269285840	/nfs/dbraw/zinc/28/58/40/1269285840.db2.gz	SAXPIBHPIHWBEX-UHFFFAOYSA-N	-1	1	359.312	0.492	10	30		FCEEMM
C=CCOCC(=O)N[C@@H]1CN(Cc2nc(=O)n(C)[n-]2)C[C@H]1c1ccccc1	ZINC001565881163	1269499514	/nfs/dbraw/zinc/49/95/14/1269499514.db2.gz	PLPCBDBKULJXQV-JKSUJKDBSA-N	-1	1	371.441	0.395	10	30		FCEEMM
CN(C(=O)C1CN(c2ccc(Br)cc2C#N)C1)c1nn[n-]n1	ZINC001642431430	1283006998	/nfs/dbraw/zinc/00/69/98/1283006998.db2.gz	WGMMAZVDJGEREJ-UHFFFAOYSA-N	-1	1	362.191	0.933	10	30		FCEEMM
C=C(C)[C@@H](CC(=O)N[C@@H]1CN(C(=O)c2ncccc2[O-])C[C@@H]1O)OCC	ZINC001683503238	1284010829	/nfs/dbraw/zinc/01/08/29/1284010829.db2.gz	IPJLYIFFMGNYHI-VHDGCEQUSA-N	-1	1	363.414	0.460	10	30		FCEEMM
C=C(Cl)C[C@H](NS(=O)(=O)c1cc(C(=O)OC)n[n-]1)C(=O)OCC	ZINC001622450793	1290132820	/nfs/dbraw/zinc/13/28/20/1290132820.db2.gz	ZVDTUBGHBKLGJG-VIFPVBQESA-N	-1	1	365.795	0.549	10	30		FCEEMM
C=C(Cl)C[C@H](NS(=O)(=O)c1cc(C(=O)OC)[n-]n1)C(=O)OCC	ZINC001622450793	1290132822	/nfs/dbraw/zinc/13/28/22/1290132822.db2.gz	ZVDTUBGHBKLGJG-VIFPVBQESA-N	-1	1	365.795	0.549	10	30		FCEEMM
C=CCOC[C@@H]([N-]S(=O)(=O)c1nc[nH]c1Br)C(=O)OC	ZINC001655131746	1291457971	/nfs/dbraw/zinc/45/79/71/1291457971.db2.gz	IRVKAXGBINEEPD-SSDOTTSWSA-N	-1	1	368.209	0.195	10	30		FCEEMM
C=CCn1cc(C[N-]S(=O)(=O)c2cc(F)c(OC)c([N+](=O)[O-])c2)nn1	ZINC001663990654	1291779610	/nfs/dbraw/zinc/77/96/10/1291779610.db2.gz	DGXSAAFPEXCDHC-UHFFFAOYSA-N	-1	1	371.350	0.999	10	30		FCEEMM
C=C(C)Cn1c(-c2nc(Cl)n[n-]2)nnc1N1CC(=O)N(C)[C@H](C)C1	ZINC001122490351	848515280	/nfs/dbraw/zinc/51/52/80/848515280.db2.gz	KQLZAYTYDWELIH-SECBINFHSA-N	-1	1	350.814	0.960	10	30		FCEEMM
Cn1c2ccc([N-]S(=O)(=O)c3cccc(C#N)c3)cc2n(C)c(=O)c1=O	ZINC000009645706	207280305	/nfs/dbraw/zinc/28/03/05/207280305.db2.gz	DVKLTQBGQPWFQV-UHFFFAOYSA-N	-1	1	370.390	0.910	10	30		FCEEMM
C[C@@H](C#N)CN(C)S(=O)(=O)[N-][C@H](C(=O)OCc1ccccc1)[C@H](C)O	ZINC000292872239	489179609	/nfs/dbraw/zinc/17/96/09/489179609.db2.gz	BXZLDOVTUCAVRB-YDHLFZDLSA-N	-1	1	369.443	0.405	10	30		FCEEMM
CC[C@H](CO)N1CCN(C(=O)c2cc(C#N)c(SC)[n-]c2=O)CC1	ZINC000495621132	490083905	/nfs/dbraw/zinc/08/39/05/490083905.db2.gz	SGNUYFHQMVYARP-GFCCVEGCSA-N	-1	1	350.444	0.909	10	30		FCEEMM
N#Cc1cc(S(=O)(=O)N[C@H](CN2CCCCC2)C(=O)[O-])ccc1F	ZINC000548214651	490442550	/nfs/dbraw/zinc/44/25/50/490442550.db2.gz	QCUCXBVYGLGMAM-CQSZACIVSA-N	-1	1	355.391	0.915	10	30		FCEEMM
N#Cc1cc(S(=O)(=O)N[C@@H](CN2CCCCC2)C(=O)[O-])ccc1F	ZINC000548214650	490442706	/nfs/dbraw/zinc/44/27/06/490442706.db2.gz	QCUCXBVYGLGMAM-AWEZNQCLSA-N	-1	1	355.391	0.915	10	30		FCEEMM
C[C@H](C#N)N(C)S(=O)(=O)CCCS(=O)(=O)[N-][C@H]1CCCC1(F)F	ZINC000594640229	546814094	/nfs/dbraw/zinc/81/40/94/546814094.db2.gz	UBNMQQWPAZKYPK-MNOVXSKESA-N	-1	1	373.447	0.657	10	30		FCEEMM
C#CC[C@@H]([N-]S(=O)(=O)C[C@H](Cc1ccc(F)cc1)OC)C(=O)OC	ZINC000859184686	671798726	/nfs/dbraw/zinc/79/87/26/671798726.db2.gz	OVTSAEAIPPBDHV-LSDHHAIUSA-N	-1	1	357.403	0.868	10	30		FCEEMM
C=C(Cl)C[C@@H]([N-]S(=O)(=O)CC1(C(=O)OC)CC1)C(=O)OCC	ZINC000867588641	672342943	/nfs/dbraw/zinc/34/29/43/672342943.db2.gz	GMCGDCOBYCIYFV-SNVBAGLBSA-N	-1	1	353.824	0.933	10	30		FCEEMM
C=C(Cl)C[C@H]([N-]S(=O)(=O)C[C@@H]1CN(C)CCO1)C(=O)OCC	ZINC000867590192	672343524	/nfs/dbraw/zinc/34/35/24/672343524.db2.gz	WZHOQWOSUPVKHQ-RYUDHWBXSA-N	-1	1	354.856	0.311	10	30		FCEEMM
N#Cc1ccc(C2CCN(C(=O)CCn3cc[n-]c(=O)c3=O)CC2)nc1	ZINC001148314075	1204826635	/nfs/dbraw/zinc/82/66/35/1204826635.db2.gz	HKRMSVXXYBQZRQ-UHFFFAOYSA-N	-1	1	353.382	0.600	10	30		FCEEMM
C=CCCC(=O)N[C@@H]1CC[C@H](CNC(=O)CCn2cc[n-]c(=O)c2=O)C1	ZINC001489891565	1209113569	/nfs/dbraw/zinc/11/35/69/1209113569.db2.gz	ZMIYFZPEGVJFIA-UONOGXRCSA-N	-1	1	362.430	0.294	10	30		FCEEMM
C#CCN1CCN(C(=O)CN2CCC[C@@H]2c2ncc(OC)c(=O)[n-]2)CC1	ZINC000934275015	1211860724	/nfs/dbraw/zinc/86/07/24/1211860724.db2.gz	XJZKRBRSJQIKBZ-CQSZACIVSA-N	-1	1	359.430	0.105	10	30		FCEEMM
Cc1cc(C#N)c(=O)[n-]c1C(=O)NC1CCN([C@H]2CCN(C)C2=O)CC1	ZINC001140273525	1222581367	/nfs/dbraw/zinc/58/13/67/1222581367.db2.gz	WNHBUKNKUFYKFU-AWEZNQCLSA-N	-1	1	357.414	0.392	10	30		FCEEMM
C#CCCCC(=O)NC[C@@H]1CN(C(=O)c2cc(=O)n3[n-]cnc3n2)C[C@H]1C	ZINC001282473125	1261471187	/nfs/dbraw/zinc/47/11/87/1261471187.db2.gz	CPLJYBCZDGYYCU-CHWSQXEVSA-N	-1	1	370.413	0.045	10	30		FCEEMM
CC#CCCCC(=O)N[C@H]1CCN(C(=O)c2cc(=O)n3[n-]cnc3n2)[C@@H]1C	ZINC001345555142	1261738259	/nfs/dbraw/zinc/73/82/59/1261738259.db2.gz	NLCGXUSZXHJFOG-OLZOCXBDSA-N	-1	1	370.413	0.330	10	30		FCEEMM
C=C(C)CCC(=O)N[C@H]1CCN(C(=O)c2[nH]c(=O)[n-]c(=O)c2OC)[C@@H]1C	ZINC001290639234	1262481655	/nfs/dbraw/zinc/48/16/55/1262481655.db2.gz	IZZDENYYOVNMFL-MNOVXSKESA-N	-1	1	364.402	0.972	10	30		FCEEMM
C=CC(C)(C)C(=O)N[C@H]1C[C@H]2CC[C@@H]1N2C(=O)CCn1cc[n-]c(=O)c1=O	ZINC001291964739	1262621594	/nfs/dbraw/zinc/62/15/94/1262621594.db2.gz	STWLFRZOQUMJRG-RDBSUJKOSA-N	-1	1	374.441	0.387	10	30		FCEEMM
C=C[C@@H]1OCC[C@H]1C(=O)NC[C@@]1(C)CCCN(Cc2nc(=O)n(C)[n-]2)C1	ZINC001484169442	1263457323	/nfs/dbraw/zinc/45/73/23/1263457323.db2.gz	WSZVECWBSUQGKZ-QWQRMKEZSA-N	-1	1	363.462	0.418	10	30		FCEEMM
C=CC[C@@H]([N-]S(=O)(=O)c1nc[nH]c1Br)C(=O)OCC	ZINC001561460144	1269240366	/nfs/dbraw/zinc/24/03/66/1269240366.db2.gz	OTKKSSWNHMKERK-SSDOTTSWSA-N	-1	1	352.210	0.958	10	30		FCEEMM
C=C(C)Cn1c(Cc2nnn[n-]2)nnc1N1CCO[C@](C)(C(F)F)C1	ZINC001341922834	1269266738	/nfs/dbraw/zinc/26/67/38/1269266738.db2.gz	FBINOBNUIAERDP-AWEZNQCLSA-N	-1	1	354.365	0.819	10	30		FCEEMM
C=C(C)Cn1c(Cc2nn[n-]n2)nnc1N1CCO[C@](C)(C(F)F)C1	ZINC001341922834	1269266745	/nfs/dbraw/zinc/26/67/45/1269266745.db2.gz	FBINOBNUIAERDP-AWEZNQCLSA-N	-1	1	354.365	0.819	10	30		FCEEMM
C=C(Cl)C[C@@H]([N-]S(=O)(=O)c1n[nH]cc1C(=O)OC)C(=O)OCC	ZINC001561828744	1269270644	/nfs/dbraw/zinc/27/06/44/1269270644.db2.gz	XLZWRUQWNDKPCJ-SECBINFHSA-N	-1	1	365.795	0.549	10	30		FCEEMM
C=CC(C)(C)C(=O)N[C@@H]1CN(C(=O)CCn2cc[n-]c(=O)c2=O)C[C@H]1C	ZINC001342502471	1269494838	/nfs/dbraw/zinc/49/48/38/1269494838.db2.gz	ANGULJNWQZDVPH-CHWSQXEVSA-N	-1	1	362.430	0.102	10	30		FCEEMM
C#CC[C@@H](CC(=O)N1C[C@@H](NC(=O)c2cnn[nH]2)[C@@H](O)C1)c1ccccc1	ZINC001573011403	1270498553	/nfs/dbraw/zinc/49/85/53/1270498553.db2.gz	MCOSWQUSSGQQEF-UAGQMJEPSA-N	-1	1	367.409	0.303	10	30		FCEEMM
C=CCNS(=O)(=O)c1ccc(C(=O)NC2(c3nn[n-]n3)CCC2)cc1	ZINC001633587093	1282257035	/nfs/dbraw/zinc/25/70/35/1282257035.db2.gz	XXZBALOEOGTNAX-UHFFFAOYSA-N	-1	1	362.415	0.473	10	30		FCEEMM
C#CCNS(=O)(=O)c1cccc(C(=O)N2CCC(c3nn[n-]n3)CC2)c1	ZINC001587868739	1282384528	/nfs/dbraw/zinc/38/45/28/1282384528.db2.gz	FNBSELCFOMEWEU-UHFFFAOYSA-N	-1	1	374.426	0.131	10	30		FCEEMM
Cc1nc(C(C)C)[n-]c(=O)c1C(=O)N1C[C@H]2CS(=O)(=O)C[C@@]2(C#N)C1	ZINC001598567143	1286397569	/nfs/dbraw/zinc/39/75/69/1286397569.db2.gz	GINWUZPJANLSHF-MEDUHNTESA-N	-1	1	364.427	0.624	10	30		FCEEMM
C#CCOCCN(C)S(=O)(=O)c1ccc([N-]S(C)(=O)=O)cc1F	ZINC001666815648	1291922239	/nfs/dbraw/zinc/92/22/39/1291922239.db2.gz	NTTVLQMPKVZBRB-UHFFFAOYSA-N	-1	1	364.420	0.468	10	30		FCEEMM
O=C(N=C1[N-]S(=O)(=O)c2ccccc21)c1cn(C[C@@H]2CCOC2)nn1	ZINC001118852269	847605583	/nfs/dbraw/zinc/60/55/83/847605583.db2.gz	IYMBBIXIJSDKQY-JTQLQIEISA-N	-1	1	361.383	0.194	10	30		FCEEMM
N#C[C@H]1C[C@H]1C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1[O-]	ZINC001138012683	849294153	/nfs/dbraw/zinc/29/41/53/849294153.db2.gz	WBQCBXVYUDQOQK-ZYHUDNBSSA-N	-1	1	351.384	0.511	10	30		FCEEMM
CSc1[n-]c(=O)c(C(=O)N2C[C@H](C)N(CCO)C[C@H]2C)cc1C#N	ZINC001142519702	849447607	/nfs/dbraw/zinc/44/76/07/849447607.db2.gz	VCWYTUFDRCDDSM-WDEREUQCSA-N	-1	1	350.444	0.908	10	30		FCEEMM
C#C[C@@H]([N-]S(=O)(=O)c1n[nH]c(C)c1C(=O)OCC)C1CCOCC1	ZINC001213181968	854525976	/nfs/dbraw/zinc/52/59/76/854525976.db2.gz	VPMJHPBQNFJFOA-GFCCVEGCSA-N	-1	1	355.416	0.602	10	30		FCEEMM
C=CCCC(=O)N[C@H]1CCN(C(=O)c2[nH]c(=O)[n-]c(=O)c2OC)[C@@H]1C	ZINC001290591462	865453935	/nfs/dbraw/zinc/45/39/35/865453935.db2.gz	VELSMDGUMFNBOC-ZJUUUORDSA-N	-1	1	350.375	0.582	10	30		FCEEMM
C=CCCC(=O)N1CC[C@H](NC(=O)c2[nH]c(=O)[n-]c(=O)c2OC)[C@H]1C	ZINC001290678394	865490409	/nfs/dbraw/zinc/49/04/09/865490409.db2.gz	MQSZWMWVSFNJGC-ZJUUUORDSA-N	-1	1	350.375	0.582	10	30		FCEEMM
C=CCn1cc(C[N-]S(=O)(=O)c2c(C)oc(C)c2C(=O)OC)nn1	ZINC000425178905	247299269	/nfs/dbraw/zinc/29/92/69/247299269.db2.gz	NYCYQIXLJZCKLF-UHFFFAOYSA-N	-1	1	354.388	0.939	10	30		FCEEMM
N#Cc1cc(F)ccc1S(=O)(=O)N[C@@H](CN1CCCCC1)C(=O)[O-]	ZINC000275066318	488758343	/nfs/dbraw/zinc/75/83/43/488758343.db2.gz	ZZBKLDXKARKFSW-ZDUSSCGKSA-N	-1	1	355.391	0.915	10	30		FCEEMM
N#Cc1cccc([N-]S(=O)(=O)CCCS(=O)(=O)N2CCCO2)n1	ZINC000349471178	489293310	/nfs/dbraw/zinc/29/33/10/489293310.db2.gz	UFXJXBMWDWQUFF-UHFFFAOYSA-N	-1	1	360.417	0.052	10	30		FCEEMM
N#Cc1cc(F)c(S(=O)(=O)N[C@@H](C[C@H]2CCOC2)C(=O)[O-])c(F)c1	ZINC000548534219	490499490	/nfs/dbraw/zinc/49/94/90/490499490.db2.gz	KVXHYYUEXIWJBQ-PELKAZGASA-N	-1	1	360.338	0.995	10	30		FCEEMM
Cn1ccnc1CN1CCC[C@@H](NC(=O)c2ccc(C#N)c([O-])c2)C1=O	ZINC000526947694	490686587	/nfs/dbraw/zinc/68/65/87/490686587.db2.gz	UFNURWJFSLZECL-CQSZACIVSA-N	-1	1	353.382	0.918	10	30		FCEEMM
Cn1ccc(N2CCC[C@H]([N-]S(=O)(=O)CC3(C#N)CCCC3)C2=O)n1	ZINC000544714753	490977789	/nfs/dbraw/zinc/97/77/89/490977789.db2.gz	RAWSHKNZPNJQSQ-ZDUSSCGKSA-N	-1	1	365.459	0.919	10	30		FCEEMM
Cn1cc(N2CC[C@H]([N-]S(=O)(=O)CC3(C#N)CCCC3)C2=O)cn1	ZINC000544726555	490977817	/nfs/dbraw/zinc/97/78/17/490977817.db2.gz	VHGVIECYSLIWNB-ZDUSSCGKSA-N	-1	1	351.432	0.529	10	30		FCEEMM
COC(=O)[C@@H]([N-]S(=O)(=O)Cc1ccc(C#N)cc1F)c1ccnn1C	ZINC000592095373	491831950	/nfs/dbraw/zinc/83/19/50/491831950.db2.gz	ZXKFVGAFQZIORD-AWEZNQCLSA-N	-1	1	366.374	0.765	10	30		FCEEMM
N#CCc1cccc(S(=O)(=O)N[C@H](CN2CCCCC2)C(=O)[O-])c1	ZINC000619470678	492264448	/nfs/dbraw/zinc/26/44/48/492264448.db2.gz	BPKODFACVGPDPL-OAHLLOKOSA-N	-1	1	351.428	0.970	10	30		FCEEMM
C#CCN1CCC(NC(=O)Cn2c(=O)c3ccccc3[n-]c2=S)CC1	ZINC000928659150	673924314	/nfs/dbraw/zinc/92/43/14/673924314.db2.gz	FNXFBMMROWXMHI-UHFFFAOYSA-N	-1	1	356.451	0.899	10	30		FCEEMM
C#CCn1ccc(CN(CCOC)C(=O)c2c[n-]c(=O)c([N+](=O)[O-])c2)n1	ZINC000790108930	1201052752	/nfs/dbraw/zinc/05/27/52/1201052752.db2.gz	ISYIVGABQIZKED-UHFFFAOYSA-N	-1	1	359.342	0.814	10	30		FCEEMM
Cn1c(=O)c(C=[NH+][N-]c2ccc(C(=O)[O-])cc2)c(N2CCCC2)n(C)c1=O	ZINC000817321962	1203100866	/nfs/dbraw/zinc/10/08/66/1203100866.db2.gz	WDSFJBHZQCQPKZ-UHFFFAOYSA-N	-1	1	371.397	0.828	10	30		FCEEMM
C=CC(C)(C)C(=O)N[C@H]1CCN(C(=O)c2cc(=O)n3[n-]cnc3n2)[C@@H]1C	ZINC001490118523	1209242418	/nfs/dbraw/zinc/24/24/18/1209242418.db2.gz	PFIBBJQDGCUZDF-MNOVXSKESA-N	-1	1	358.402	0.349	10	30		FCEEMM
CC(C)(C)OC(=O)N1CCC[C@H]1[C@@H]1COCCC1N=NC1=NCC(=O)[N-]1	ZINC000863175906	1209935377	/nfs/dbraw/zinc/93/53/77/1209935377.db2.gz	XRTYKSOWFFHNIW-YPMHNXCESA-N	-1	1	365.434	0.854	10	30		FCEEMM
CC(C)(C)OC(=O)N1CCC[C@@H]1[C@@H]1COCCC1N=NC1=NCC(=O)[N-]1	ZINC000863175904	1209935539	/nfs/dbraw/zinc/93/55/39/1209935539.db2.gz	XRTYKSOWFFHNIW-DGCLKSJQSA-N	-1	1	365.434	0.854	10	30		FCEEMM
C=CCCC(=O)N1[C@@H]2CC[C@H]1[C@H](NC(=O)c1[nH]c(=O)[n-]c(=O)c1OC)C2	ZINC001292161486	1262658749	/nfs/dbraw/zinc/65/87/49/1262658749.db2.gz	DMFCBMWWTJOTEJ-MXWKQRLJSA-N	-1	1	362.386	0.724	10	30		FCEEMM
N#Cc1ccncc1N1CCN(C(=O)CNC(=O)c2ncccc2[O-])CC1	ZINC001298660478	1262936631	/nfs/dbraw/zinc/93/66/31/1262936631.db2.gz	MYBAROAMLKMJHL-UHFFFAOYSA-N	-1	1	366.381	0.132	10	30		FCEEMM
C=C(C)CCC(=O)N[C@H]1C[C@H]2CC[C@@H]1N2C(=O)c1cc(=O)n2[n-]cnc2n1	ZINC001574262553	1271140034	/nfs/dbraw/zinc/14/00/34/1271140034.db2.gz	GVOIFMMZKOXPPQ-DYEKYZERSA-N	-1	1	370.413	0.636	10	30		FCEEMM
CN(C[C@@H](O)c1cccc(C#N)c1)C(=O)CNC(=O)c1ncccc1[O-]	ZINC001640916831	1282914021	/nfs/dbraw/zinc/91/40/21/1282914021.db2.gz	VXRXCFNCSJAUFG-OAHLLOKOSA-N	-1	1	354.366	0.581	10	30		FCEEMM
C[C@@H]1CN(C(=O)c2cc(=O)n3[n-]cnc3n2)C[C@H]1NC(=O)C#CC(C)(C)C	ZINC001719168064	1287819871	/nfs/dbraw/zinc/81/98/71/1287819871.db2.gz	PMVFLBHJDITIGL-DGCLKSJQSA-N	-1	1	370.413	0.044	10	30		FCEEMM
C=C(C)CCC(=O)N[C@@H]1CN(C(=O)c2[nH]c(=O)[n-]c(=O)c2OC)C[C@H]1C	ZINC001719175194	1287828210	/nfs/dbraw/zinc/82/82/10/1287828210.db2.gz	JRYZTJVVAPWFQO-GHMZBOCLSA-N	-1	1	364.402	0.829	10	30		FCEEMM
C=C(C)CCC(=O)N[C@@H]1C[C@H]2CC[C@@H]1N2C(=O)c1cc(=O)n2[n-]cnc2n1	ZINC001719900255	1288198594	/nfs/dbraw/zinc/19/85/94/1288198594.db2.gz	GVOIFMMZKOXPPQ-BZPMIXESSA-N	-1	1	370.413	0.636	10	30		FCEEMM
C#Cc1cccc(NC(=O)CNS(=O)(=O)c2cc(C(=O)OC)n[n-]2)c1	ZINC001661500989	1291696258	/nfs/dbraw/zinc/69/62/58/1291696258.db2.gz	OORKSWIBMBUJOA-UHFFFAOYSA-N	-1	1	362.367	0.095	10	30		FCEEMM
C#Cc1cccc(NC(=O)CNS(=O)(=O)c2cc(C(=O)OC)[n-]n2)c1	ZINC001661500989	1291696265	/nfs/dbraw/zinc/69/62/65/1291696265.db2.gz	OORKSWIBMBUJOA-UHFFFAOYSA-N	-1	1	362.367	0.095	10	30		FCEEMM
C=CC[C@@H]([N-]S(=O)(=O)c1n[nH]c(C)c1C(=O)OCC)C(=O)OCC	ZINC001668530724	1291968822	/nfs/dbraw/zinc/96/88/22/1291968822.db2.gz	FDISZZMVZONTRH-SNVBAGLBSA-N	-1	1	359.404	0.681	10	30		FCEEMM
C#C[C@H](CO)[N-]S(=O)(=O)c1cc(C(=O)OC)oc1Br	ZINC001190716750	851950869	/nfs/dbraw/zinc/95/08/69/851950869.db2.gz	WEWGEDZMFABJFB-ZCFIWIBFSA-N	-1	1	352.162	0.101	10	30		FCEEMM
C=C(C)C[C@H]([N-]S(=O)(=O)c1cn(CC)nc1[N+](=O)[O-])C(=O)OCC	ZINC001213545923	854660170	/nfs/dbraw/zinc/66/01/70/854660170.db2.gz	AUMMBBYVCXMVEY-JTQLQIEISA-N	-1	1	360.392	0.987	10	30		FCEEMM
C#C[C@@H]1CCCCN1C(=O)C(=O)N1CC[C@](C)([N-]C(=O)C(F)(F)F)C1	ZINC001356417111	867998784	/nfs/dbraw/zinc/99/87/84/867998784.db2.gz	YMOYSTSYFQPYTG-ABAIWWIYSA-N	-1	1	359.348	0.670	10	30		FCEEMM
C=CC[C@@H](CO)NC(=O)CCc1c(C)nc(N2CCOCC2)[n-]c1=O	ZINC001321325471	868431693	/nfs/dbraw/zinc/43/16/93/868431693.db2.gz	LJDPHXNHNPCXRZ-ZDUSSCGKSA-N	-1	1	350.419	0.313	10	30		FCEEMM
C=C[C@@](C)(O)CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1[O-]	ZINC000278557160	488881572	/nfs/dbraw/zinc/88/15/72/488881572.db2.gz	HMBAYNWVAQIBEQ-MRXNPFEDSA-N	-1	1	370.427	0.679	10	30		FCEEMM
CC[C@H]1CCN1S(=O)(=O)CCCS(=O)(=O)[N-]c1ccc(C#N)cn1	ZINC000349480036	489296333	/nfs/dbraw/zinc/29/63/33/489296333.db2.gz	MIZKOEWLVXSKLN-ZDUSSCGKSA-N	-1	1	372.472	0.899	10	30		FCEEMM
N#Cc1cc(S(=O)(=O)N[C@H](Cc2cnc[nH]2)C(=O)[O-])ccc1Cl	ZINC000547871311	490371106	/nfs/dbraw/zinc/37/11/06/490371106.db2.gz	RMMMZULNEVIVRM-GFCCVEGCSA-N	-1	1	354.775	0.909	10	30		FCEEMM
CN1C2(CCC2)COC[C@]1(CO)C[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000528480652	490801812	/nfs/dbraw/zinc/80/18/12/490801812.db2.gz	HBESUSNHBOIRLH-OAHLLOKOSA-N	-1	1	355.416	0.045	10	30		FCEEMM
Cn1cc(C[N-]S(=O)(=O)c2cccc(Br)c2C#N)nn1	ZINC000588125694	491739842	/nfs/dbraw/zinc/73/98/42/491739842.db2.gz	ISKXPYUJSBPQTL-UHFFFAOYSA-N	-1	1	356.205	0.928	10	30		FCEEMM
C[C@@H]1C[C@H]([N-]S(=O)(=O)CC2(C#N)CCC2)C(=O)N1c1cnn(C)c1	ZINC000589222801	491757687	/nfs/dbraw/zinc/75/76/87/491757687.db2.gz	JKSDCWQZUSIPTK-YPMHNXCESA-N	-1	1	351.432	0.527	10	30		FCEEMM
C[C@H]1C[C@@H]([N-]S(=O)(=O)CC2(C#N)CCC2)C(=O)N1c1cnn(C)c1	ZINC000589222800	491757693	/nfs/dbraw/zinc/75/76/93/491757693.db2.gz	JKSDCWQZUSIPTK-WCQYABFASA-N	-1	1	351.432	0.527	10	30		FCEEMM
CN(CC#N)S(=O)(=O)CCCS(=O)(=O)[N-][C@H]1CCCC1(F)F	ZINC000594640198	546814456	/nfs/dbraw/zinc/81/44/56/546814456.db2.gz	NLWIVJKCSPTRGI-JTQLQIEISA-N	-1	1	359.420	0.269	10	30		FCEEMM
C#C[C@H](CO)[N-]S(=O)(=O)c1c(Br)ccc(OC)c1F	ZINC000916057488	666988846	/nfs/dbraw/zinc/98/88/46/666988846.db2.gz	RPQAFPXLFDZWKY-SSDOTTSWSA-N	-1	1	352.181	0.869	10	30		FCEEMM
N#Cc1ccccc1CS(=O)(=O)N[C@@H](CN1CCCCC1)C(=O)[O-]	ZINC000776627008	668280590	/nfs/dbraw/zinc/28/05/90/668280590.db2.gz	FEPCOYYXBAJZOP-HNNXBMFYSA-N	-1	1	351.428	0.917	10	30		FCEEMM
C=CCNS(=O)(=O)c1ccc(CC(=O)[N-]OC[C@@H]2CCOC2)s1	ZINC000822352889	669259560	/nfs/dbraw/zinc/25/95/60/669259560.db2.gz	FCWGNRMVPZGICJ-LLVKDONJSA-N	-1	1	360.457	0.839	10	30		FCEEMM
C#CCNS(=O)(=O)c1ccc(C(=O)NC2(c3nn[n-]n3)CCCC2)cc1	ZINC000735821447	1197890692	/nfs/dbraw/zinc/89/06/92/1197890692.db2.gz	GYVJAPRSOPPKNJ-UHFFFAOYSA-N	-1	1	374.426	0.311	10	30		FCEEMM
Cc1nc(-c2ccncc2)[n-]c(=O)c1CC(=O)NC1(C#N)CCOCC1	ZINC001136819860	1203283106	/nfs/dbraw/zinc/28/31/06/1203283106.db2.gz	GSOHLAWJEOZBSI-UHFFFAOYSA-N	-1	1	353.382	0.872	10	30		FCEEMM
C=CCN1C(=O)c2ccc(C(=O)N3CC[C@H](c4nn[n-]n4)C3)cc2C1=O	ZINC001175552746	1206305805	/nfs/dbraw/zinc/30/58/05/1206305805.db2.gz	LHORZOQOUWDEPA-NSHDSACASA-N	-1	1	352.354	0.611	10	30		FCEEMM
CC#CCCCC(=O)N1C[C@@H](c2cnn(C)c2)[C@H](NCc2n[nH]c(=O)[n-]2)C1	ZINC001488981230	1208596436	/nfs/dbraw/zinc/59/64/36/1208596436.db2.gz	VGYYBHDOIVFOHU-LSDHHAIUSA-N	-1	1	371.445	0.522	10	30		FCEEMM
CC(C)(C)OC(=O)N1CCC(N=NC2=NCC(=O)[N-]2)[C@@H]([C@@H]2CCOC2)C1	ZINC000863177738	1209935302	/nfs/dbraw/zinc/93/53/02/1209935302.db2.gz	VSQQKSXIYBCJMO-VXGBXAGGSA-N	-1	1	365.434	0.711	10	30		FCEEMM
N#Cc1ccccc1N1CCC(NC(=O)CCn2cc[n-]c(=O)c2=O)CC1	ZINC000749533938	1219804745	/nfs/dbraw/zinc/80/47/45/1219804745.db2.gz	SBLSWGSBYCBBFX-UHFFFAOYSA-N	-1	1	367.409	0.584	10	30		FCEEMM
C=CCn1c(-c2noc(=O)[n-]2)nnc1N1CCN(CC(F)F)[C@@H](CC)C1	ZINC001121480522	1222183856	/nfs/dbraw/zinc/18/38/56/1222183856.db2.gz	LPMPXGUVRKJWOP-JTQLQIEISA-N	-1	1	369.376	0.973	10	30		FCEEMM
C#Cc1cncc(C(=O)N2C[C@@H](NC(=O)c3ncccc3[O-])[C@H](OC)C2)c1	ZINC000941605001	1246716650	/nfs/dbraw/zinc/71/66/50/1246716650.db2.gz	NXMUMEGKMJAAIO-GDBMZVCRSA-N	-1	1	366.377	0.433	10	30		FCEEMM
C#CCN(C(=O)c1cc(C)c2c(=O)[n-]c(=O)nc-2[n-]1)C1CC[NH+](C)CC1	ZINC001472034068	1261427288	/nfs/dbraw/zinc/42/72/88/1261427288.db2.gz	PPCGKSKDKMQTDR-UHFFFAOYSA-N	-1	1	355.398	0.914	10	30		FCEEMM
C=C(C)CCC(=O)N1[C@@H]2CC[C@H]1[C@H](NC(=O)CCn1cc[n-]c(=O)c1=O)C2	ZINC001292158864	1262658639	/nfs/dbraw/zinc/65/86/39/1262658639.db2.gz	MYKLXYUWTNKGLW-KFWWJZLASA-N	-1	1	374.441	0.531	10	30		FCEEMM
C#C[C@@H]1CCCN(C(=O)C(=O)N2CC[C@@H](C)[C@@H]([N-]C(=O)C(F)(F)F)C2)C1	ZINC001327746896	1265412228	/nfs/dbraw/zinc/41/22/28/1265412228.db2.gz	DAVWBSFNBABHPH-UPJWGTAASA-N	-1	1	373.375	0.774	10	30		FCEEMM
CSc1nc(=O)[n-]c(C)c1C(=O)NCCNC(=O)C1N=CC=CC1=O	ZINC001565629713	1269485542	/nfs/dbraw/zinc/48/55/42/1269485542.db2.gz	GJOBELGBZSJWGT-QBFSEMIESA-N	-1	1	363.399	0.469	10	30		FCEEMM
C=CCCCC(=O)N1CC[C@H](NC(=O)c2[nH]c(=O)[n-]c(=O)c2OC)[C@H]1C	ZINC001573548448	1270825089	/nfs/dbraw/zinc/82/50/89/1270825089.db2.gz	MOTSHZADTLEBEV-MNOVXSKESA-N	-1	1	364.402	0.972	10	30		FCEEMM
C=C[C@@H]1OCC[C@H]1C(=O)NCCCNC(=O)c1cnc(C2CC2)[n-]c1=O	ZINC001575844818	1272519614	/nfs/dbraw/zinc/51/96/14/1272519614.db2.gz	OYUDHDMURSZNOO-OCCSQVGLSA-N	-1	1	360.414	0.887	10	30		FCEEMM
C=C(CO)C(=O)N1CCC([C@@H]2OCC[C@H]2[N-]C(=O)C(F)(F)F)CC1	ZINC001640619398	1282882734	/nfs/dbraw/zinc/88/27/34/1282882734.db2.gz	HHESCKDDUDXNGG-NEPJUHHUSA-N	-1	1	350.337	0.610	10	30		FCEEMM
C#CCN(C(=O)c1ncccc1[O-])C1CCN(C(=O)[C@]23C[C@H]2COC3)CC1	ZINC001705360583	1286382384	/nfs/dbraw/zinc/38/23/84/1286382384.db2.gz	FVLMEOHWVWVFRD-XOBRGWDASA-N	-1	1	369.421	0.890	10	30		FCEEMM
C#CCN(C(=O)[C@@H]1C[C@H]1C1CC1)C1CCN(Cc2nc(=O)n(C)[n-]2)CC1	ZINC001724059978	1288432242	/nfs/dbraw/zinc/43/22/42/1288432242.db2.gz	NOBFMEPXTNARRS-JKSUJKDBSA-N	-1	1	357.458	0.581	10	30		FCEEMM
CC(C)c1nc(CC2CCN(c3[n-]c(=O)n(C)c(=O)c3C#N)CC2)n[nH]1	ZINC001612790773	1289700464	/nfs/dbraw/zinc/70/04/64/1289700464.db2.gz	MNJQRDHVCUJUJK-UHFFFAOYSA-N	-1	1	357.418	0.646	10	30		FCEEMM
CC(C)c1nnc(CC2CCN(c3[n-]c(=O)n(C)c(=O)c3C#N)CC2)[nH]1	ZINC001612790773	1289700466	/nfs/dbraw/zinc/70/04/66/1289700466.db2.gz	MNJQRDHVCUJUJK-UHFFFAOYSA-N	-1	1	357.418	0.646	10	30		FCEEMM
COc1c(=O)[n-]c(=O)[nH]c1C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1	ZINC001624004934	1290245776	/nfs/dbraw/zinc/24/57/76/1290245776.db2.gz	YOPFLWGZBSMFEO-UHFFFAOYSA-N	-1	1	369.381	0.726	10	30		FCEEMM
C=CC[C@H]([N-]S(=O)(=O)c1n[nH]c(C)c1C(=O)OCC)C(=O)OCC	ZINC001668530723	1291968862	/nfs/dbraw/zinc/96/88/62/1291968862.db2.gz	FDISZZMVZONTRH-JTQLQIEISA-N	-1	1	359.404	0.681	10	30		FCEEMM
C#CCNC(=O)CC(=O)N1CC[C@H](NC(=O)c2ncccc2[O-])[C@H]1CC	ZINC001684906843	1292361727	/nfs/dbraw/zinc/36/17/27/1292361727.db2.gz	WNSXVPQQEOHJIP-QWHCGFSZSA-N	-1	1	358.398	0.036	10	30		FCEEMM
C=C(C)Cn1c(Cc2nnn[n-]2)nnc1N1CCO[C@]2(CCSC2)C1	ZINC001122445108	848510351	/nfs/dbraw/zinc/51/03/51/848510351.db2.gz	MHNUTFWIUHRSKL-OAHLLOKOSA-N	-1	1	362.463	0.670	10	30		FCEEMM
C=C(C)Cn1c(Cc2nn[n-]n2)nnc1N1CCO[C@]2(CCSC2)C1	ZINC001122445108	848510357	/nfs/dbraw/zinc/51/03/57/848510357.db2.gz	MHNUTFWIUHRSKL-OAHLLOKOSA-N	-1	1	362.463	0.670	10	30		FCEEMM
C=C(C)Cn1c(Cc2nnn[n-]2)nnc1N1CCO[C@@]2(CCSC2)C1	ZINC001122445107	848510905	/nfs/dbraw/zinc/51/09/05/848510905.db2.gz	MHNUTFWIUHRSKL-HNNXBMFYSA-N	-1	1	362.463	0.670	10	30		FCEEMM
C=C(C)Cn1c(Cc2nn[n-]n2)nnc1N1CCO[C@@]2(CCSC2)C1	ZINC001122445107	848510910	/nfs/dbraw/zinc/51/09/10/848510910.db2.gz	MHNUTFWIUHRSKL-HNNXBMFYSA-N	-1	1	362.463	0.670	10	30		FCEEMM
CSc1[n-]c(=O)c(C(=O)N2C[C@@H](C)N(CCO)C[C@@H]2C)cc1C#N	ZINC001142519700	849447546	/nfs/dbraw/zinc/44/75/46/849447546.db2.gz	VCWYTUFDRCDDSM-MNOVXSKESA-N	-1	1	350.444	0.908	10	30		FCEEMM
C#CCO[N-]C(=O)C[C@@H]1CS(=O)(=O)[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]12	ZINC001300674016	866232001	/nfs/dbraw/zinc/23/20/01/866232001.db2.gz	FPWVCZPANZXUIJ-JHJVBQTASA-N	-1	1	372.443	0.338	10	30		FCEEMM
C=C(C)Cn1c(-c2nc(Cl)n[n-]2)nnc1N1CCN(C)C(=O)[C@H]1C	ZINC001355977688	867913769	/nfs/dbraw/zinc/91/37/69/867913769.db2.gz	RZJQLSQMHXZULD-SECBINFHSA-N	-1	1	350.814	0.960	10	30		FCEEMM
C[C@@H](C#N)CN(C)c1nnc(-c2cc(S(N)(=O)=O)ccc2[O-])n1C	ZINC001346504585	871871166	/nfs/dbraw/zinc/87/11/66/871871166.db2.gz	CDGGUTCUBIFRQU-VIFPVBQESA-N	-1	1	350.404	0.431	10	30		FCEEMM
C#C[C@H]1CCCN(C(=O)C(=O)N2CC[C@](C)([N-]C(=O)C(F)(F)F)C2)C1	ZINC001329498317	872072556	/nfs/dbraw/zinc/07/25/56/872072556.db2.gz	XZZSQQMFBUPZPL-NHYWBVRUSA-N	-1	1	359.348	0.528	10	30		FCEEMM
C[C@H](C#N)CN(C)S(=O)(=O)[N-][C@H](C(=O)OCc1ccccc1)[C@H](C)O	ZINC000292872234	489179820	/nfs/dbraw/zinc/17/98/20/489179820.db2.gz	BXZLDOVTUCAVRB-IPYPFGDCSA-N	-1	1	369.443	0.405	10	30		FCEEMM
Cn1ccnc1CN1CCC[C@@H](NC(=O)c2cc([O-])cc(C#N)c2)C1=O	ZINC000589199898	491757307	/nfs/dbraw/zinc/75/73/07/491757307.db2.gz	MLWAAPLCOKFHAV-OAHLLOKOSA-N	-1	1	353.382	0.918	10	30		FCEEMM
CSc1[n-]c(=O)c(C(=O)N2CCN(CCO)C(C)(C)C2)cc1C#N	ZINC000614895046	492062950	/nfs/dbraw/zinc/06/29/50/492062950.db2.gz	NBVOMXSHRFYSTD-UHFFFAOYSA-N	-1	1	350.444	0.909	10	30		FCEEMM
COCCN1C(=O)C(=CN[C@@H](C#N)c2ccc(F)cc2)C(=O)[N-]C1=S	ZINC000730984361	666802458	/nfs/dbraw/zinc/80/24/58/666802458.db2.gz	BXWPJNCIFIVRKQ-SRXBQZRASA-N	-1	1	362.386	0.754	10	30		FCEEMM
C#CCN(C(=O)c1ccc(S(=O)(=O)[N-]CC(N)=O)o1)C1CCCC1	ZINC000757177627	667699020	/nfs/dbraw/zinc/69/90/20/667699020.db2.gz	PGPVOSRTHVDSFE-UHFFFAOYSA-N	-1	1	353.400	0.061	10	30		FCEEMM
C#CCN(Cc1ccc([N+](=O)[O-])c(OC)c1[O-])[C@@H]1CCS(=O)(=O)C1	ZINC000774847783	668177660	/nfs/dbraw/zinc/17/76/60/668177660.db2.gz	ZGUJUGXLSZSDRN-GFCCVEGCSA-N	-1	1	354.384	0.931	10	30		FCEEMM
C=CCNC(=O)C[N-]S(=O)(=O)c1cc(C(=O)OC)c(Cl)cc1F	ZINC000795914229	669070997	/nfs/dbraw/zinc/07/09/97/669070997.db2.gz	PDYIMRVJXWKMMV-UHFFFAOYSA-N	-1	1	364.782	0.846	10	30		FCEEMM
C[C@H](C(=O)N1CCC(C[N-]C(=O)C(F)(F)F)CC1)n1cnc(C#N)n1	ZINC000799021965	669275857	/nfs/dbraw/zinc/27/58/57/669275857.db2.gz	WFBPYBMEDJNZOX-SECBINFHSA-N	-1	1	358.324	0.628	10	30		FCEEMM
CC#CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCOC[C@H]1c1nn[n-]n1	ZINC001170383138	1201209919	/nfs/dbraw/zinc/20/99/19/1201209919.db2.gz	LQLUFWKXEPUGNB-RYUDHWBXSA-N	-1	1	364.406	0.406	10	30		FCEEMM
N#Cc1c(=O)[n-]cc2c1CCCC2=NNC(=S)NCCN1CCOCC1	ZINC000844566739	1204415899	/nfs/dbraw/zinc/41/58/99/1204415899.db2.gz	HRDLSSMLJCTISQ-UHFFFAOYSA-N	-1	1	374.470	0.496	10	30		FCEEMM
CSc1[n-]c(=O)c(C(=O)N2CCN(Cc3n[nH]c(C)n3)CC2)cc1C#N	ZINC001252537798	1259795741	/nfs/dbraw/zinc/79/57/41/1259795741.db2.gz	NSOFCYBMBDMOST-UHFFFAOYSA-N	-1	1	373.442	0.765	10	30		FCEEMM
CN(C(=O)C1CC2(C1)CN(C(=O)OC(C)(C)C)C[C@@H]2C#N)c1nn[n-]n1	ZINC001301549938	1263010027	/nfs/dbraw/zinc/01/00/27/1263010027.db2.gz	ASUFXXPCRWPLCY-CSJGVYOVSA-N	-1	1	361.406	0.949	10	30		FCEEMM
C=CCn1c(-c2nnn[n-]2)nnc1N1CCN(CC(F)F)[C@@H](CC)C1	ZINC001340729967	1268636974	/nfs/dbraw/zinc/63/69/74/1268636974.db2.gz	VNFIZDNMYLWYMS-JTQLQIEISA-N	-1	1	353.381	0.810	10	30		FCEEMM
C=CCn1c(-c2nn[n-]n2)nnc1N1CCN(CC(F)F)[C@@H](CC)C1	ZINC001340729967	1268636982	/nfs/dbraw/zinc/63/69/82/1268636982.db2.gz	VNFIZDNMYLWYMS-JTQLQIEISA-N	-1	1	353.381	0.810	10	30		FCEEMM
C=CCCC(=O)N[C@@H]1CCCC[C@H]1NC(=O)c1cc(=O)n2[n-]cnc2n1	ZINC001344052961	1270083949	/nfs/dbraw/zinc/08/39/49/1270083949.db2.gz	SAJIWYORSDYXCM-VXGBXAGGSA-N	-1	1	358.402	0.541	10	30		FCEEMM
C#CCO[C@H](C)C(=O)N1C[C@H]2CCN(C(=O)c3ncccc3[O-])C[C@H]2C1	ZINC001345056486	1270315795	/nfs/dbraw/zinc/31/57/95/1270315795.db2.gz	IDHKRRNPZPCTTE-KFWWJZLASA-N	-1	1	357.410	0.746	10	30		FCEEMM
C=C[C@@](C)(CCOC)C(=O)N1C[C@@H](NC(=O)c2ncccc2[O-])[C@@H](O)C1	ZINC001735918196	1289027056	/nfs/dbraw/zinc/02/70/56/1289027056.db2.gz	ZCBWSONVDIQKRA-IAISJRAMSA-N	-1	1	363.414	0.318	10	30		FCEEMM
C#CCOc1ccc(C(=O)Nc2n[n-]c(OCCO)c2C(=O)OC)cc1	ZINC001611491453	1289652728	/nfs/dbraw/zinc/65/27/28/1289652728.db2.gz	QEWIAHBAIVWWOD-UHFFFAOYSA-N	-1	1	359.338	0.832	10	30		FCEEMM
C#CCOc1ccc(C(=O)Nc2[n-]nc(OCCO)c2C(=O)OC)cc1	ZINC001611491453	1289652737	/nfs/dbraw/zinc/65/27/37/1289652737.db2.gz	QEWIAHBAIVWWOD-UHFFFAOYSA-N	-1	1	359.338	0.832	10	30		FCEEMM
C=C(C)C[C@@H]([N-]S(=O)(=O)c1n[nH]c(C)c1C(=O)OC)C(=O)OCC	ZINC001622506075	1290140366	/nfs/dbraw/zinc/14/03/66/1290140366.db2.gz	AICVXHSKWNYOAW-SNVBAGLBSA-N	-1	1	359.404	0.681	10	30		FCEEMM
C[C@@H]1[C@@H](NC(=O)C#CC(C)(C)C)CCN1C(=O)c1cc(=O)n2[n-]cnc2n1	ZINC001685228016	1292459219	/nfs/dbraw/zinc/45/92/19/1292459219.db2.gz	QVXDTENWQWLMQK-NEPJUHHUSA-N	-1	1	370.413	0.186	10	30		FCEEMM
C=C(C)Cn1c(-c2nc(Cl)n[n-]2)nnc1N1CCN(C)C(=O)[C@@H]1C	ZINC001355977695	867913584	/nfs/dbraw/zinc/91/35/84/867913584.db2.gz	RZJQLSQMHXZULD-VIFPVBQESA-N	-1	1	350.814	0.960	10	30		FCEEMM
C[C@H](O)[C@H]([N-]S(=O)(=O)c1ccc(C#N)o1)C(=O)OCc1ccccc1	ZINC000293044345	214141379	/nfs/dbraw/zinc/14/13/79/214141379.db2.gz	RPGQZOLDJIDFBF-NHYWBVRUSA-N	-1	1	364.379	0.922	10	30		FCEEMM
N#CCCOCCS(=O)(=O)c1nnc(-c2ccc3c(c2)OCCO3)[n-]1	ZINC000453020483	249341663	/nfs/dbraw/zinc/34/16/63/249341663.db2.gz	GADHVTPFZHKXHG-UHFFFAOYSA-N	-1	1	364.383	0.947	10	30		FCEEMM
N#CCCOCCS(=O)(=O)c1n[n-]c(-c2ccc3c(c2)OCCO3)n1	ZINC000453020483	249341669	/nfs/dbraw/zinc/34/16/69/249341669.db2.gz	GADHVTPFZHKXHG-UHFFFAOYSA-N	-1	1	364.383	0.947	10	30		FCEEMM
CC[C@@H]1CCN1S(=O)(=O)CCCS(=O)(=O)[N-]c1cc(C#N)ccn1	ZINC000349487327	489298233	/nfs/dbraw/zinc/29/82/33/489298233.db2.gz	XHFHTHZHEQCLMA-CYBMUJFWSA-N	-1	1	372.472	0.899	10	30		FCEEMM
N#Cc1ccc(S(=O)(=O)[N-]CCN2CCN(C(=O)C3CCC3)CC2)o1	ZINC000557821459	491399306	/nfs/dbraw/zinc/39/93/06/491399306.db2.gz	VGGKLJKNPUCKQJ-UHFFFAOYSA-N	-1	1	366.443	0.374	10	30		FCEEMM
COC(=O)C1CCC([N-]S(=O)(=O)CC2(C#N)CCC2)(C(=O)OC)CC1	ZINC000572922382	491402064	/nfs/dbraw/zinc/40/20/64/491402064.db2.gz	LTLLVYKZALZMSN-UHFFFAOYSA-N	-1	1	372.443	0.875	10	30		FCEEMM
N#Cc1ccc(CS(=O)(=O)N[C@@H](CN2CCCCC2)C(=O)[O-])cc1	ZINC000575872289	491566610	/nfs/dbraw/zinc/56/66/10/491566610.db2.gz	KZVVWYQAHHKCNM-HNNXBMFYSA-N	-1	1	351.428	0.917	10	30		FCEEMM
COC(=O)[C@H]([N-]S(=O)(=O)Cc1cc(C#N)ccc1F)c1ccnn1C	ZINC000592090512	491831739	/nfs/dbraw/zinc/83/17/39/491831739.db2.gz	ALDNRSJFPLOMEA-CQSZACIVSA-N	-1	1	366.374	0.765	10	30		FCEEMM
N#Cc1ccc(S(=O)(=O)[N-][C@@H]2CCN(c3ccc4nncn4n3)C2)o1	ZINC000599412698	492170445	/nfs/dbraw/zinc/17/04/45/492170445.db2.gz	NNLURPPFQXHNKQ-SNVBAGLBSA-N	-1	1	359.371	0.146	10	30		FCEEMM
C=C(C)[C@@H]1CC=C(COC(=O)[N-]C(=O)c2ncn3c2nnn(C)c3=O)CC1	ZINC000114462320	518644755	/nfs/dbraw/zinc/64/47/55/518644755.db2.gz	MGTLGARADRIKNV-GFCCVEGCSA-N	-1	1	372.385	0.992	10	30		FCEEMM
C#C[C@H]1COCCN1C(=O)Nc1ccc(OC)c([N-]S(C)(=O)=O)c1	ZINC000838959867	667966187	/nfs/dbraw/zinc/96/61/87/667966187.db2.gz	KOKRIERQCUBUDJ-LBPRGKRZSA-N	-1	1	353.400	0.933	10	30		FCEEMM
N#Cc1cc(Cl)ccc1-n1ccc(NC(=O)NN2CC(=O)[N-]C2=O)n1	ZINC000770673893	668209229	/nfs/dbraw/zinc/20/92/29/668209229.db2.gz	ISYQACNCLXLPEN-UHFFFAOYSA-N	-1	1	359.733	0.986	10	30		FCEEMM
C=CCNC(=O)NC(=O)CN1CC[C@H](C)[C@H]([N-]C(=O)C(F)(F)F)[C@@H]1C	ZINC000805788743	668734864	/nfs/dbraw/zinc/73/48/64/668734864.db2.gz	OCAVITRBGZLJFY-NHCYSSNCSA-N	-1	1	364.368	0.776	10	30		FCEEMM
C=C(C)CS(=O)(=O)N1CCC[C@H](NC(=O)C(F)(F)F)[C@H]1C(=O)[O-]	ZINC000849231518	671323471	/nfs/dbraw/zinc/32/34/71/671323471.db2.gz	FREUYEBVSJRYKD-IUCAKERBSA-N	-1	1	358.338	0.488	10	30		FCEEMM
C#CCNC(=O)CN1CCCN(C(=O)c2cc(C)cc(C=O)c2[O-])CC1	ZINC001136632779	1203237685	/nfs/dbraw/zinc/23/76/85/1203237685.db2.gz	LRUKHVKLAJOHGQ-UHFFFAOYSA-N	-1	1	357.410	0.410	10	30		FCEEMM
N#CCN1C[C@@H](c2ccccc2)[C@H](NC(=O)CCn2cc[n-]c(=O)c2=O)C1	ZINC001488888018	1208573200	/nfs/dbraw/zinc/57/32/00/1208573200.db2.gz	DAEAQMJSMYVKJC-JKSUJKDBSA-N	-1	1	367.409	0.034	10	30		FCEEMM
O=C1N=C(N=NC2CCC[C@@H](N3C(=O)c4ccccc4C3=O)C2)[N-]C1=O	ZINC000765592410	1245302443	/nfs/dbraw/zinc/30/24/43/1245302443.db2.gz	SZDDYSSEUZCYJF-SNVBAGLBSA-N	-1	1	353.338	0.183	10	30		FCEEMM
C=C[C@@H]1OCC[C@H]1C(=O)N[C@H]1CCN(Cc2nc(=O)n(C)[n-]2)CC1(C)C	ZINC000941038086	1246444755	/nfs/dbraw/zinc/44/47/55/1246444755.db2.gz	ASYQXIQQOGBUCL-RDBSUJKOSA-N	-1	1	363.462	0.416	10	30		FCEEMM
C#CCCCC(=O)N1C[C@@H](O)[C@H](NC(=O)c2cnc(C3CC3)[n-]c2=O)C1	ZINC001281667151	1261140284	/nfs/dbraw/zinc/14/02/84/1261140284.db2.gz	HWRWDRVWYFFPQE-ZIAGYGMSSA-N	-1	1	358.398	0.165	10	30		FCEEMM
CSc1nc(=O)[n-]c(C)c1C(=O)N1C[C@H]2CS(=O)(=O)C[C@]2(C#N)C1	ZINC001472036515	1261427364	/nfs/dbraw/zinc/42/73/64/1261427364.db2.gz	WEIOGGUICYHTIR-XPTSAGLGSA-N	-1	1	368.440	0.223	10	30		FCEEMM
O=C(CC#Cc1ccccc1)N[C@@H]1CN(C(=O)c2ncccc2[O-])C[C@@H]1O	ZINC001289637937	1262283206	/nfs/dbraw/zinc/28/32/06/1262283206.db2.gz	YFZDTUXMXRFOTC-WBVHZDCISA-N	-1	1	365.389	0.531	10	30		FCEEMM
C#CCN(C(=O)C[C@@H]1C[C@H]1C1CC1)C1CCN(Cc2nc(=O)n(C)[n-]2)CC1	ZINC001500043709	1264053074	/nfs/dbraw/zinc/05/30/74/1264053074.db2.gz	RNGZOXDHMBISMK-RDJZCZTQSA-N	-1	1	371.485	0.971	10	30		FCEEMM
C=C(C)Cn1c(-c2nc(Cl)n[n-]2)nnc1N1CC(=O)N(C)C[C@@H]1C	ZINC001341755760	1269188057	/nfs/dbraw/zinc/18/80/57/1269188057.db2.gz	IYWSJOJHSHFXIU-VIFPVBQESA-N	-1	1	350.814	0.960	10	30		FCEEMM
C=CCCC(=O)N[C@@H]1CC[C@H](CNC(=O)c2[nH]c(=O)[n-]c(=O)c2OC)C1	ZINC001344297939	1270137930	/nfs/dbraw/zinc/13/79/30/1270137930.db2.gz	YLFPQIKVOXPURG-WDEREUQCSA-N	-1	1	364.402	0.877	10	30		FCEEMM
C#CCO[C@@H](C)C(=O)N1C[C@H]2CCN(C(=O)c3ncccc3[O-])C[C@H]2C1	ZINC001345056487	1270314964	/nfs/dbraw/zinc/31/49/64/1270314964.db2.gz	IDHKRRNPZPCTTE-ZNMIVQPWSA-N	-1	1	357.410	0.746	10	30		FCEEMM
CC(C)C#CC(=O)N[C@@H]1CN(C(=O)c2cnc(C3CC3)[n-]c2=O)C[C@H]1O	ZINC001719094412	1287710395	/nfs/dbraw/zinc/71/03/95/1287710395.db2.gz	ROHCWVPIESMDIC-ZIAGYGMSSA-N	-1	1	358.398	0.021	10	30		FCEEMM
Cc1nc(C(C)C)[n-]c(=O)c1C(=O)N1C[C@@H](NC(=O)[C@H](C)C#N)[C@@H](O)C1	ZINC001739676472	1290342282	/nfs/dbraw/zinc/34/22/82/1290342282.db2.gz	GMJGVJKDKBPUPJ-JLLWLGSASA-N	-1	1	361.402	0.075	10	30		FCEEMM
C#Cc1cccc(NC(=O)C[N-]S(=O)(=O)C2(C(=O)OC)CCC2)c1	ZINC001666556207	1291913868	/nfs/dbraw/zinc/91/38/68/1291913868.db2.gz	SPUGNSGDFQKUPM-UHFFFAOYSA-N	-1	1	350.396	0.622	10	30		FCEEMM
CCCCCCC[C@@]1(C)NC(=O)N(NC(=O)CCc2nn[n-]n2)C1=O	ZINC001297272382	866019676	/nfs/dbraw/zinc/01/96/76/866019676.db2.gz	FMUDWFDORCKFKX-OAHLLOKOSA-N	-1	1	351.411	0.835	10	30		FCEEMM
Cn1c(-c2cc(S(N)(=O)=O)ccc2[O-])nnc1N1CCC(C#N)CC1	ZINC001349568872	866383157	/nfs/dbraw/zinc/38/31/57/866383157.db2.gz	MPMIODIBLWAWHM-UHFFFAOYSA-N	-1	1	362.415	0.575	10	30		FCEEMM
C#C[C@H]1CCCN(C(=O)C(=O)N2CC[C@@](C)([N-]C(=O)C(F)(F)F)C2)C1	ZINC001329498319	872071478	/nfs/dbraw/zinc/07/14/78/872071478.db2.gz	XZZSQQMFBUPZPL-XHDPSFHLSA-N	-1	1	359.348	0.528	10	30		FCEEMM
N#Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)[O-])CC2)cc1Cl	ZINC000275360607	212013571	/nfs/dbraw/zinc/01/35/71/212013571.db2.gz	UXWRKCPVSBCFNT-UHFFFAOYSA-N	-1	1	357.819	0.993	10	30		FCEEMM
N#Cc1cccc(CS(=O)(=O)N[C@@H](CN2CCCCC2)C(=O)[O-])c1	ZINC000274943659	488746686	/nfs/dbraw/zinc/74/66/86/488746686.db2.gz	GUXQVZDJKSEMOB-HNNXBMFYSA-N	-1	1	351.428	0.917	10	30		FCEEMM
N#Cc1cc(S(=O)(=O)N[C@@H](Cc2cnc[nH]2)C(=O)[O-])ccc1Cl	ZINC000547871312	490371353	/nfs/dbraw/zinc/37/13/53/490371353.db2.gz	RMMMZULNEVIVRM-LBPRGKRZSA-N	-1	1	354.775	0.909	10	30		FCEEMM
Cc1ncc(S(=O)(=O)N[C@H](CN2CCCCC2)C(=O)[O-])cc1C#N	ZINC000517066999	490893893	/nfs/dbraw/zinc/89/38/93/490893893.db2.gz	LXWGXYBDDUSZAW-CQSZACIVSA-N	-1	1	352.416	0.479	10	30		FCEEMM
CO[C@H](CS(=O)(=O)[N-]c1n[nH]c(N2CCOCC2)c1C#N)C1CC1	ZINC000583872302	491853949	/nfs/dbraw/zinc/85/39/49/491853949.db2.gz	YOJFVCYHHRSFJW-GFCCVEGCSA-N	-1	1	355.420	0.285	10	30		FCEEMM
C[C@@H]1C[C@H]1NS(=O)(=O)CCCCS(=O)(=O)[N-]c1cc(C#N)ccn1	ZINC000600769380	491881313	/nfs/dbraw/zinc/88/13/13/491881313.db2.gz	UHNUNGAPDKFYGR-DGCLKSJQSA-N	-1	1	372.472	0.803	10	30		FCEEMM
C=C[C@](C)(O)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1[O-]	ZINC000613021819	491962768	/nfs/dbraw/zinc/96/27/68/491962768.db2.gz	UVYCGXMVJKTQBL-HNNXBMFYSA-N	-1	1	356.400	0.289	10	30		FCEEMM
CCO[C@@H]1C[C@@]([N-]S(=O)(=O)N(C)C[C@H](C)C#N)(C(=O)OC)C1(C)C	ZINC000410415927	527882395	/nfs/dbraw/zinc/88/23/95/527882395.db2.gz	FQBHHRGGRDXVNL-LALPHHSUSA-N	-1	1	361.464	0.659	10	30		FCEEMM
C#CCCN(CCOC)C(=O)C(=O)NCCc1c(F)cc([O-])cc1F	ZINC000933112597	663366854	/nfs/dbraw/zinc/36/68/54/663366854.db2.gz	WLWDPLMNQUIHNU-UHFFFAOYSA-N	-1	1	354.353	0.827	10	30		FCEEMM
C#C[C@@H]1COCCN1C(=O)Nc1ccc(OC)c([N-]S(C)(=O)=O)c1	ZINC000838959866	667966115	/nfs/dbraw/zinc/96/61/15/667966115.db2.gz	KOKRIERQCUBUDJ-GFCCVEGCSA-N	-1	1	353.400	0.933	10	30		FCEEMM
C=CCNS(=O)(=O)c1ccc(CC(=O)[N-]OC2CCOCC2)s1	ZINC000822054825	669243499	/nfs/dbraw/zinc/24/34/99/669243499.db2.gz	HTMOZRDDOONMFY-UHFFFAOYSA-N	-1	1	360.457	0.982	10	30		FCEEMM
C#CC[C@H](COC)[N-]S(=O)(=O)c1nc(C)n(C)c1Br	ZINC000716890972	669347293	/nfs/dbraw/zinc/34/72/93/669347293.db2.gz	YWPYOKWHTSSCKO-SECBINFHSA-N	-1	1	350.238	0.808	10	30		FCEEMM
C[N-]S(=O)(=O)c1ccc(C(=O)N(C)C[C@H](O)c2cccc(C#N)c2)o1	ZINC000846337122	671102789	/nfs/dbraw/zinc/10/27/89/671102789.db2.gz	DBQNQBIQYHYKJP-ZDUSSCGKSA-N	-1	1	363.395	0.865	10	30		FCEEMM
C=C(C)CS(=O)(=O)N1CCC[C@@H](NC(=O)C(F)(F)F)[C@@H]1C(=O)[O-]	ZINC000849231519	671323352	/nfs/dbraw/zinc/32/33/52/671323352.db2.gz	FREUYEBVSJRYKD-RKDXNWHRSA-N	-1	1	358.338	0.488	10	30		FCEEMM
C=C(Cl)C[C@H]([N-]S(=O)(=O)[C@@H]1CC(=O)N(C2CC2)C1)C(=O)OCC	ZINC000867590402	672343596	/nfs/dbraw/zinc/34/35/96/672343596.db2.gz	ZOLXCGKPDUNFML-NEPJUHHUSA-N	-1	1	364.851	0.743	10	30		FCEEMM
C=CCNC(=O)CN1CCN(C(=O)c2c(C)nc(C(C)C)[n-]c2=O)CC1	ZINC000895598500	1189867193	/nfs/dbraw/zinc/86/71/93/1189867193.db2.gz	GMKORBRJTLKLMU-UHFFFAOYSA-N	-1	1	361.446	0.674	10	30		FCEEMM
Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCC(O)(c2nn[n-]n2)CC1	ZINC000816493013	1203069260	/nfs/dbraw/zinc/06/92/60/1203069260.db2.gz	LRTGQVGGJVREMA-UHFFFAOYSA-N	-1	1	367.369	0.887	10	30		FCEEMM
CC(N=NC1=NC(=O)C(=O)[N-]1)[C@@H]1CN(C(=O)OCc2ccccc2)CCO1	ZINC000783864554	1221220230	/nfs/dbraw/zinc/22/02/30/1221220230.db2.gz	RRMSYHPFRVVNKQ-ZDUSSCGKSA-N	-1	1	373.369	0.002	10	30		FCEEMM
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C=CCn1c(-c2nnn[n-]2)nnc1N1CCN(CC(F)(F)F)[C@H](C)C1	ZINC001520588839	1265942513	/nfs/dbraw/zinc/94/25/13/1265942513.db2.gz	BLDWGQRQTNOAQG-SECBINFHSA-N	-1	1	357.344	0.717	10	30		FCEEMM
C=CCn1c(-c2nn[n-]n2)nnc1N1CCN(CC(F)(F)F)[C@H](C)C1	ZINC001520588839	1265942518	/nfs/dbraw/zinc/94/25/18/1265942518.db2.gz	BLDWGQRQTNOAQG-SECBINFHSA-N	-1	1	357.344	0.717	10	30		FCEEMM
C#CC[C@@H]1CCCN(C(=O)C(=O)N2CC[C@](C)([N-]C(=O)C(F)(F)F)C2)C1	ZINC001330494746	1266040326	/nfs/dbraw/zinc/04/03/26/1266040326.db2.gz	BTGUXEUOZUFUJD-WBMJQRKESA-N	-1	1	373.375	0.918	10	30		FCEEMM
C=C(C)CCC(=O)N[C@@H]1CN(C(=O)c2cc(=O)n3[n-]cnc3n2)C[C@H]1C	ZINC001513212170	1264965378	/nfs/dbraw/zinc/96/53/78/1264965378.db2.gz	LCSOPCXURTVEAB-DGCLKSJQSA-N	-1	1	358.402	0.351	10	30		FCEEMM
C=CCn1c(=O)c2ccc(C(=O)N3CCNC[C@@H]3COC)cc2[n-]c1=S	ZINC001523585015	1266642907	/nfs/dbraw/zinc/64/29/07/1266642907.db2.gz	CQYIMWFFNABXRV-CYBMUJFWSA-N	-1	1	374.466	0.932	10	30		FCEEMM
C=C(C)Cn1c(Cc2nnn[n-]2)nnc1N1CCO[C@@](C)(C(F)F)C1	ZINC001341922837	1269265868	/nfs/dbraw/zinc/26/58/68/1269265868.db2.gz	FBINOBNUIAERDP-CQSZACIVSA-N	-1	1	354.365	0.819	10	30		FCEEMM
C=C(C)Cn1c(Cc2nn[n-]n2)nnc1N1CCO[C@@](C)(C(F)F)C1	ZINC001341922837	1269265870	/nfs/dbraw/zinc/26/58/70/1269265870.db2.gz	FBINOBNUIAERDP-CQSZACIVSA-N	-1	1	354.365	0.819	10	30		FCEEMM
CSc1nc(=O)[n-]c(C)c1C(=O)NCCNC(=O)C1N=CC=CC1=O	ZINC001565629712	1269485419	/nfs/dbraw/zinc/48/54/19/1269485419.db2.gz	GJOBELGBZSJWGT-ACCUITESSA-N	-1	1	363.399	0.469	10	30		FCEEMM
C=C(C)Cn1c(-c2noc(=O)[n-]2)nnc1N1CCN(CC(F)(F)F)CC1	ZINC001343045645	1269744977	/nfs/dbraw/zinc/74/49/77/1269744977.db2.gz	WMVXGZQOYMXCOK-UHFFFAOYSA-N	-1	1	373.339	0.882	10	30		FCEEMM
N#Cc1cc(F)ccc1N1CCN(C(=O)CCn2cc[n-]c(=O)c2=O)CC1	ZINC001632328789	1282169819	/nfs/dbraw/zinc/16/98/19/1282169819.db2.gz	VEYRFEJQVQVBRJ-UHFFFAOYSA-N	-1	1	371.372	0.286	10	30		FCEEMM
C=CCN1C(=O)C(=O)N(CC(=O)NCc2cccc(Cl)c2[O-])C1=O	ZINC001653567120	1291354338	/nfs/dbraw/zinc/35/43/38/1291354338.db2.gz	LGMGDVKJLMHKKC-UHFFFAOYSA-N	-1	1	351.746	0.639	10	30		FCEEMM
C=CCS(=O)(=O)CC[N-]S(=O)(=O)c1cc(F)c(C)cc1[N+](=O)[O-]	ZINC001188508694	851701625	/nfs/dbraw/zinc/70/16/25/851701625.db2.gz	ZEGPYQNKXAOLOO-UHFFFAOYSA-N	-1	1	366.392	0.921	10	30		FCEEMM
C#CCO[N-]C(=O)C[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]21	ZINC001300674014	866232784	/nfs/dbraw/zinc/23/27/84/866232784.db2.gz	FPWVCZPANZXUIJ-AGIUHOORSA-N	-1	1	372.443	0.338	10	30		FCEEMM
C=CCn1c(Cc2nnn[n-]2)nnc1N1CCO[C@H](CC(F)(F)F)C1	ZINC001351668785	866938451	/nfs/dbraw/zinc/93/84/51/866938451.db2.gz	JHURFBMQEIROHU-SECBINFHSA-N	-1	1	358.328	0.726	10	30		FCEEMM
C=CCn1c(Cc2nn[n-]n2)nnc1N1CCO[C@H](CC(F)(F)F)C1	ZINC001351668785	866938459	/nfs/dbraw/zinc/93/84/59/866938459.db2.gz	JHURFBMQEIROHU-SECBINFHSA-N	-1	1	358.328	0.726	10	30		FCEEMM
N#CCCN(CCN1CCOCC1)C(=O)c1nc2ccccc2c(=O)[n-]1	ZINC000115171015	488543873	/nfs/dbraw/zinc/54/38/73/488543873.db2.gz	HHLQZOPCZMLNEV-UHFFFAOYSA-N	-1	1	355.398	0.611	10	30		FCEEMM
N#Cc1cc(F)c(S(=O)(=O)NCC2(C(=O)[O-])CCOCC2)c(F)c1	ZINC000274953867	488747684	/nfs/dbraw/zinc/74/76/84/488747684.db2.gz	IIGKKNOHKFBYLK-UHFFFAOYSA-N	-1	1	360.338	0.996	10	30		FCEEMM
N#Cc1ccc(F)c(CS(=O)(=O)N[C@H](Cc2cnc[nH]2)C(=O)[O-])c1	ZINC000547873453	490372967	/nfs/dbraw/zinc/37/29/67/490372967.db2.gz	KEUWVZHVWFQNAL-CYBMUJFWSA-N	-1	1	352.347	0.536	10	30		FCEEMM
N#Cc1ccc(N2C[C@H](C(=O)NC3(c4nn[n-]n4)CC3)CC2=O)cc1Cl	ZINC000450969217	490504421	/nfs/dbraw/zinc/50/44/21/490504421.db2.gz	ZFEKVAJBUMTAFZ-SNVBAGLBSA-N	-1	1	371.788	0.883	10	30		FCEEMM
Cc1[nH]ncc1CCCNC(=O)N1CC(n2cc(C#N)c(=O)[n-]c2=O)C1	ZINC000527795209	490759813	/nfs/dbraw/zinc/75/98/13/490759813.db2.gz	OELPVRMQOHPBTQ-UHFFFAOYSA-N	-1	1	357.374	0.051	10	30		FCEEMM
C=CC[C@H]1CCCC[C@H]1NC(=O)c1ccc(S(=O)(=O)[N-]CC(N)=O)o1	ZINC000617039195	492152904	/nfs/dbraw/zinc/15/29/04/492152904.db2.gz	DOBIFVVBQQWHLB-NWDGAFQWSA-N	-1	1	369.443	0.908	10	30		FCEEMM
N#Cc1ccc(OC2CCN(C(=O)CCn3cc[n-]c(=O)c3=O)CC2)cc1	ZINC000728976950	1187651498	/nfs/dbraw/zinc/65/14/98/1187651498.db2.gz	JDSATUNNSGNRHP-UHFFFAOYSA-N	-1	1	368.393	0.868	10	30		FCEEMM
CC#CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCOC[C@@H]1c1nn[n-]n1	ZINC001170383136	1201209671	/nfs/dbraw/zinc/20/96/71/1201209671.db2.gz	LQLUFWKXEPUGNB-NWDGAFQWSA-N	-1	1	364.406	0.406	10	30		FCEEMM
C#CCCCC(=O)N1CC[C@H](NC(=O)c2[nH]c(=O)[n-]c(=O)c2OC)[C@H]1C	ZINC001490113193	1209238766	/nfs/dbraw/zinc/23/87/66/1209238766.db2.gz	QHAHDCKPQPGTGS-MNOVXSKESA-N	-1	1	362.386	0.419	10	30		FCEEMM
O=C(OCc1ccccc1)N1CCC(CN=NC2=NC(=O)C(=O)[N-]2)CC1	ZINC000797401589	1221272726	/nfs/dbraw/zinc/27/27/26/1221272726.db2.gz	LPMCGYMQRAHQPL-UHFFFAOYSA-N	-1	1	357.370	0.623	10	30		FCEEMM
O=C1N=C(N=NC2CCC[C@H](N3C(=O)c4ccccc4C3=O)C2)[N-]C1=O	ZINC000765592408	1245302482	/nfs/dbraw/zinc/30/24/82/1245302482.db2.gz	SZDDYSSEUZCYJF-JTQLQIEISA-N	-1	1	353.338	0.183	10	30		FCEEMM
CC(C)C#CC(=O)N[C@@H]1CN(C(=O)c2cnc(C3CC3)[n-]c2=O)C[C@@H]1O	ZINC001281885859	1261257621	/nfs/dbraw/zinc/25/76/21/1261257621.db2.gz	ROHCWVPIESMDIC-KGLIPLIRSA-N	-1	1	358.398	0.021	10	30		FCEEMM
C=C[C@@H]1OCC[C@H]1C(=O)N(C)C[C@H](O)CN(C)C(=O)c1ncccc1[O-]	ZINC001511655135	1264571974	/nfs/dbraw/zinc/57/19/74/1264571974.db2.gz	GEDBLCBVHNNMAV-GUTXKFCHSA-N	-1	1	363.414	0.270	10	30		FCEEMM
C#CCN(C(=O)[C@@H]1C[C@H]1C1CCC1)C1CCN(Cc2nc(=O)n(C)[n-]2)CC1	ZINC001324426602	1264644060	/nfs/dbraw/zinc/64/40/60/1264644060.db2.gz	MAMUDMCNTPHRLB-DLBZAZTESA-N	-1	1	371.485	0.971	10	30		FCEEMM
C[Si](C)(C)C#CCCNC(=O)c1ccc(S(=O)(=O)[N-]CC(N)=O)o1	ZINC001557435660	1268947255	/nfs/dbraw/zinc/94/72/55/1268947255.db2.gz	RIVVXJUQERCFDM-UHFFFAOYSA-N	-1	1	371.491	0.044	10	30		FCEEMM
C#CCN(C(=O)[C@@H]1C[C@H]1CCC)C1CCN(Cc2nc(=O)n(C)[n-]2)CC1	ZINC001716809437	1287391179	/nfs/dbraw/zinc/39/11/79/1287391179.db2.gz	YRXKKAPBBCRXGN-GDBMZVCRSA-N	-1	1	359.474	0.971	10	30		FCEEMM
Cc1cc(C#N)c(=O)[n-]c1C(=O)N1CCC(O)(CN2CCOCC2)CC1	ZINC001597312433	1286337398	/nfs/dbraw/zinc/33/73/98/1286337398.db2.gz	NRHMKTIVBNECPZ-UHFFFAOYSA-N	-1	1	360.414	0.267	10	30		FCEEMM
CN1CCC[C@@H]1c1cc(C(=O)N2CC(n3cc(C#N)c(=O)[n-]c3=O)C2)[nH]n1	ZINC001607497028	1288719354	/nfs/dbraw/zinc/71/93/54/1288719354.db2.gz	AGROJOMGTZDXFN-CQSZACIVSA-N	-1	1	369.385	0.007	10	30		FCEEMM
C=CCCCC(=O)N[C@H]1CCN(C(=O)c2cc(=O)n3[n-]cnc3n2)[C@@H]1C	ZINC001736289883	1289246635	/nfs/dbraw/zinc/24/66/35/1289246635.db2.gz	NXIXHIYGCKJZAE-NEPJUHHUSA-N	-1	1	358.402	0.493	10	30		FCEEMM
C=CCNS(=O)(=O)c1cccc(C(=O)N2CC[C@H](c3nn[n-]n3)C2)c1	ZINC001643387400	1290881969	/nfs/dbraw/zinc/88/19/69/1290881969.db2.gz	PNPGJFFCXUIBGU-LBPRGKRZSA-N	-1	1	362.415	0.294	10	30		FCEEMM
N#Cc1ccc(N[C@@H]2CCCN(C(=O)CCn3cc[n-]c(=O)c3=O)C2)nc1	ZINC001646095789	1291058647	/nfs/dbraw/zinc/05/86/47/1291058647.db2.gz	MZXIYFBXVFAAGT-CQSZACIVSA-N	-1	1	368.397	0.296	10	30		FCEEMM
C=CCn1cc(C[N-]S(=O)(=O)c2cc(C(=O)OC)c(Cl)o2)nn1	ZINC001212242028	854413421	/nfs/dbraw/zinc/41/34/21/854413421.db2.gz	SIBNKAQMXQEYMX-UHFFFAOYSA-N	-1	1	360.779	0.976	10	30		FCEEMM
N#CCc1ccc(S(=O)(=O)N[C@H](CN2CCCCC2)C(=O)[O-])cc1	ZINC001321454570	868479928	/nfs/dbraw/zinc/47/99/28/868479928.db2.gz	RNJMWKRLSZDVFI-OAHLLOKOSA-N	-1	1	351.428	0.970	10	30		FCEEMM
Cc1nc2cc(=O)[n-]n2c(C)c1CC(=O)N1CCN(C2CC2)[C@H](C#N)C1	ZINC000370992162	489434839	/nfs/dbraw/zinc/43/48/39/489434839.db2.gz	MMFUKBAYFLJOTF-CQSZACIVSA-N	-1	1	354.414	0.793	10	30		FCEEMM
N#Cc1c(Cl)cccc1S(=O)(=O)N1CCCN(CC(=O)[O-])CC1	ZINC000377140378	489857962	/nfs/dbraw/zinc/85/79/62/489857962.db2.gz	MJQYIVDAQUXCRF-UHFFFAOYSA-N	-1	1	357.819	0.993	10	30		FCEEMM
CC[C@@H](CO)N1CCN(C(=O)c2cc(C#N)c(SC)[n-]c2=O)CC1	ZINC000495621141	490084062	/nfs/dbraw/zinc/08/40/62/490084062.db2.gz	SGNUYFHQMVYARP-LBPRGKRZSA-N	-1	1	350.444	0.909	10	30		FCEEMM
CCO[C@@H]1C[C@@]([N-]S(=O)(=O)N(C)[C@@H](C)CC#N)(C(=O)OC)C1(C)C	ZINC000509245775	490407199	/nfs/dbraw/zinc/40/71/99/490407199.db2.gz	DPSZIQWDPJGJDK-YWPYICTPSA-N	-1	1	361.464	0.802	10	30		FCEEMM
CS(=O)(=O)c1cccnc1C[N-]S(=O)(=O)c1cccnc1C#N	ZINC000486849716	490675784	/nfs/dbraw/zinc/67/57/84/490675784.db2.gz	JRYABXXTZUYRGF-UHFFFAOYSA-N	-1	1	352.397	0.230	10	30		FCEEMM
Cc1cc(N2CCN(C(=O)c3ccc(C#N)c([O-])c3)CC2)n2ncnc2n1	ZINC000190307451	533897404	/nfs/dbraw/zinc/89/74/04/533897404.db2.gz	GOCCLYKDDSHXFF-UHFFFAOYSA-N	-1	1	363.381	0.972	10	30		FCEEMM
COC(=O)C[C@H]([N-]S(=O)(=O)Cc1ccc(CC#N)cc1)C(=O)OC	ZINC000592012652	546604912	/nfs/dbraw/zinc/60/49/12/546604912.db2.gz	PRQLUTXMPYLQMY-ZDUSSCGKSA-N	-1	1	354.384	0.277	10	30		FCEEMM
C=CCS(=O)(=O)[N-]C(=O)c1n[nH]c2c1CN(C(=O)OC(C)(C)C)CC2	ZINC000783126124	668599703	/nfs/dbraw/zinc/59/97/03/668599703.db2.gz	MVYJEPVHKRVCSY-UHFFFAOYSA-N	-1	1	370.431	0.949	10	30		FCEEMM
CS(=O)(=O)c1cccnc1C[N-]S(=O)(=O)c1cccc(F)c1C#N	ZINC000785336854	668707268	/nfs/dbraw/zinc/70/72/68/668707268.db2.gz	OBRRKRZSWBGNRU-UHFFFAOYSA-N	-1	1	369.399	0.974	10	30		FCEEMM
C#CCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]c1cccc(C2CC2)n1	ZINC000848962063	671309124	/nfs/dbraw/zinc/30/91/24/671309124.db2.gz	XEVGYEQEHFJDBR-UHFFFAOYSA-N	-1	1	371.484	0.986	10	30		FCEEMM
C=CCO[N-]C(=O)[C@H]1CS(=O)(=O)CC12CN(C(=O)OC(C)(C)C)C2	ZINC000854851637	671610200	/nfs/dbraw/zinc/61/02/00/671610200.db2.gz	AUHDFDZYYWASPZ-LLVKDONJSA-N	-1	1	360.432	0.502	10	30		FCEEMM
C=CCO[N-]C(=O)[C@@H]1CS(=O)(=O)CC12CN(C(=O)OC(C)(C)C)C2	ZINC000854851641	671610340	/nfs/dbraw/zinc/61/03/40/671610340.db2.gz	AUHDFDZYYWASPZ-NSHDSACASA-N	-1	1	360.432	0.502	10	30		FCEEMM
C=CCCO[N-]C(=O)[C@@H]1CS(=O)(=O)CC12CN(C(=O)OC(C)(C)C)C2	ZINC000856028437	671674712	/nfs/dbraw/zinc/67/47/12/671674712.db2.gz	SWIUVFCETFPJQP-LBPRGKRZSA-N	-1	1	374.459	0.892	10	30		FCEEMM
C=CCN1C(=O)c2ccc(C(=O)N(C)C[C@H](C)c3nn[n-]n3)cc2C1=O	ZINC000548467030	1171070839	/nfs/dbraw/zinc/07/08/39/1171070839.db2.gz	QFDGZPWTTPUCSS-JTQLQIEISA-N	-1	1	354.370	0.857	10	30		FCEEMM
C=C(C)C[C@H](CO)NC(=O)CCc1c(C)nc(N2CCOCC2)[n-]c1=O	ZINC001175917000	1206309090	/nfs/dbraw/zinc/30/90/90/1206309090.db2.gz	GCLKIXVEHGIXGG-CQSZACIVSA-N	-1	1	364.446	0.703	10	30		FCEEMM
CC(C)(C)OC(=O)N1CCC(N=NC2=NCC(=O)[N-]2)[C@@H]([C@H]2CCOC2)C1	ZINC000863177734	1209935442	/nfs/dbraw/zinc/93/54/42/1209935442.db2.gz	VSQQKSXIYBCJMO-NWDGAFQWSA-N	-1	1	365.434	0.711	10	30		FCEEMM
C#CCNC(=O)CN1CCN(C(=O)c2ccc(C(F)(F)F)c([O-])c2)CC1	ZINC000848070111	1245356790	/nfs/dbraw/zinc/35/67/90/1245356790.db2.gz	GEZISIMEDXIRKH-UHFFFAOYSA-N	-1	1	369.343	0.918	10	30		FCEEMM
C#Cc1ccc(C(=O)N2C[C@@H](NC(=O)c3ncccc3[O-])[C@H](OC)C2)nc1	ZINC000941603830	1246715278	/nfs/dbraw/zinc/71/52/78/1246715278.db2.gz	YPNUWKBLCZVMPQ-GDBMZVCRSA-N	-1	1	366.377	0.433	10	30		FCEEMM
C=CCn1c(-c2noc(=O)[n-]2)nnc1N1CCN(CC(F)(F)F)[C@H](C)C1	ZINC001520210255	1265878029	/nfs/dbraw/zinc/87/80/29/1265878029.db2.gz	UHFFUZSDCMPIEY-SECBINFHSA-N	-1	1	373.339	0.880	10	30		FCEEMM
C=CCn1c(-c2nnn[n-]2)nnc1N1CCN([C@H](C)C(F)(F)F)CC1	ZINC001520590491	1265942842	/nfs/dbraw/zinc/94/28/42/1265942842.db2.gz	QUNJBUSWEDUDQT-SECBINFHSA-N	-1	1	357.344	0.717	10	30		FCEEMM
C=CCn1c(-c2nn[n-]n2)nnc1N1CCN([C@H](C)C(F)(F)F)CC1	ZINC001520590491	1265942846	/nfs/dbraw/zinc/94/28/46/1265942846.db2.gz	QUNJBUSWEDUDQT-SECBINFHSA-N	-1	1	357.344	0.717	10	30		FCEEMM
N#Cc1cccc(NC2CN(C(=O)CNC(=O)c3ncccc3[O-])C2)c1	ZINC001301639053	1263013585	/nfs/dbraw/zinc/01/35/85/1263013585.db2.gz	ASZROPFKQCMAJF-UHFFFAOYSA-N	-1	1	351.366	0.712	10	30		FCEEMM
C=CCNC(=O)[C@H](C)N1CC[C@@H]2CN(C(=O)c3n[nH]c(C)c3[O-])C[C@@H]2C1	ZINC001316752231	1263454919	/nfs/dbraw/zinc/45/49/19/1263454919.db2.gz	LBNWQPLPOGNSLA-MJBXVCDLSA-N	-1	1	361.446	0.508	10	30		FCEEMM
C=CCn1c(=O)c2ccc(C(=O)N3CCNC[C@H]3COC)cc2[n-]c1=S	ZINC001523585017	1266643428	/nfs/dbraw/zinc/64/34/28/1266643428.db2.gz	CQYIMWFFNABXRV-ZDUSSCGKSA-N	-1	1	374.466	0.932	10	30		FCEEMM
C=CCn1c(Cc2nnn[n-]2)nnc1N1C[C@@H](C)O[C@@](C)(C(F)F)C1	ZINC001338931641	1268124145	/nfs/dbraw/zinc/12/41/45/1268124145.db2.gz	SUKUXSQVGLNUIK-YMTOWFKASA-N	-1	1	354.365	0.817	10	30		FCEEMM
C=CCn1c(Cc2nn[n-]n2)nnc1N1C[C@@H](C)O[C@@](C)(C(F)F)C1	ZINC001338931641	1268124148	/nfs/dbraw/zinc/12/41/48/1268124148.db2.gz	SUKUXSQVGLNUIK-YMTOWFKASA-N	-1	1	354.365	0.817	10	30		FCEEMM
C#CCCCC(=O)N1C[C@@H](NC(=O)c2cnc(C3CC3)[n-]c2=O)[C@@H](O)C1	ZINC001343388125	1269889314	/nfs/dbraw/zinc/88/93/14/1269889314.db2.gz	HWRWDRVWYFFPQE-KGLIPLIRSA-N	-1	1	358.398	0.165	10	30		FCEEMM
C=C(C)CCC(=O)N[C@@H]1CN(C(=O)c2cnc(C3CC3)[n-]c2=O)C[C@@H]1O	ZINC001343436334	1269908155	/nfs/dbraw/zinc/90/81/55/1269908155.db2.gz	CYFGFWMXUBNKLW-KGLIPLIRSA-N	-1	1	360.414	0.717	10	30		FCEEMM
C=CC(C)(C)C(=O)N[C@@H]1CN(C(=O)c2cnc(C3CC3)[n-]c2=O)C[C@@H]1O	ZINC001343624250	1269963778	/nfs/dbraw/zinc/96/37/78/1269963778.db2.gz	BZCHMZDNBGXWAC-OLZOCXBDSA-N	-1	1	360.414	0.573	10	30		FCEEMM
C#CCn1ccc(CN(CCOC)C(=O)CNC(=O)c2ncccc2[O-])n1	ZINC001634602287	1282337869	/nfs/dbraw/zinc/33/78/69/1282337869.db2.gz	YMKJBWVFIHATBS-UHFFFAOYSA-N	-1	1	371.397	0.022	10	30		FCEEMM
N#C[C@@]1(c2ccccn2)CCCN(C(=O)CNC(=O)c2ncccc2[O-])C1	ZINC001587184795	1282339718	/nfs/dbraw/zinc/33/97/18/1282339718.db2.gz	BHGMSQRTYZECRG-IBGZPJMESA-N	-1	1	365.393	0.996	10	30		FCEEMM
C=C(C)CCC(=O)N[C@@H]1CN(C(=O)CCn2cc[n-]c(=O)c2=O)C[C@H]1C	ZINC001719175070	1287828167	/nfs/dbraw/zinc/82/81/67/1287828167.db2.gz	DJJCALPSKZJTSB-ZIAGYGMSSA-N	-1	1	362.430	0.246	10	30		FCEEMM
CCc1ccc(CN2CCN(c3[n-]c(=O)n(C)c(=O)c3C#N)CC2)s1	ZINC001612007372	1289673016	/nfs/dbraw/zinc/67/30/16/1289673016.db2.gz	SNEDQJLHRSMRCD-UHFFFAOYSA-N	-1	1	359.455	0.891	10	30		FCEEMM
C=CCN1C(=O)C(=O)N(CC(=O)Nc2ccc(-n3ccc(=O)[n-]3)cc2)C1=O	ZINC001648014895	1291094774	/nfs/dbraw/zinc/09/47/74/1291094774.db2.gz	XJYWEPHLFHEZCX-UHFFFAOYSA-N	-1	1	369.337	0.493	10	30		FCEEMM
N#Cc1cn(C2CN(C(=O)c3c(Cl)[nH]nc3C3CC3)C2)c(=O)[n-]c1=O	ZINC001648028619	1291097886	/nfs/dbraw/zinc/09/78/86/1291097886.db2.gz	HYLGJADGELRYOQ-UHFFFAOYSA-N	-1	1	360.761	0.772	10	30		FCEEMM
CSc1nc(=O)[n-]c(C)c1C(=O)N1C[C@H]2CS(=O)(=O)C[C@@]2(C#N)C1	ZINC001653073246	1291321540	/nfs/dbraw/zinc/32/15/40/1291321540.db2.gz	WEIOGGUICYHTIR-LKFCYVNXSA-N	-1	1	368.440	0.223	10	30		FCEEMM
C=CCC[C@H]1CCCN1C(=O)c1ccc(S(=O)(=O)[N-]CC(N)=O)o1	ZINC001653192516	1291326613	/nfs/dbraw/zinc/32/66/13/1291326613.db2.gz	DXZAWCQBBUAGOT-NSHDSACASA-N	-1	1	355.416	0.614	10	30		FCEEMM
COc1cnc([C@H]2CCCN2CC(=O)N(CCC#N)CCC#N)[n-]c1=O	ZINC001655019607	1291449696	/nfs/dbraw/zinc/44/96/96/1291449696.db2.gz	CNUHVPMBEQASEU-CYBMUJFWSA-N	-1	1	358.402	0.984	10	30		FCEEMM
C#Cc1cccc(NC(=O)C[N-]S(=O)(=O)Cc2noc(C3CC3)n2)c1	ZINC001661501145	1291696724	/nfs/dbraw/zinc/69/67/24/1291696724.db2.gz	TUIORIRKTAGDDK-UHFFFAOYSA-N	-1	1	360.395	0.986	10	30		FCEEMM
C=CCn1cc(C[N-]S(=O)(=O)c2ccc(C(=O)OC)cc2F)nn1	ZINC001662631432	1291729211	/nfs/dbraw/zinc/72/92/11/1291729211.db2.gz	GFVDMLFLKYFQJM-UHFFFAOYSA-N	-1	1	354.363	0.868	10	30		FCEEMM
O=C(NCc1nc2c(c(=O)[n-]1)COCC2)N1CCC2(CC1)CC(=O)C=CO2	ZINC001684869146	1292346741	/nfs/dbraw/zinc/34/67/41/1292346741.db2.gz	NFKYTLLEJISXRL-UHFFFAOYSA-N	-1	1	374.397	0.802	10	30		FCEEMM
C=C(C)Cn1c(-c2noc(=O)[n-]2)nnc1N1CCN(CC(F)F)CC1	ZINC001122551140	848518817	/nfs/dbraw/zinc/51/88/17/848518817.db2.gz	FIFVSLKCFSXYRV-UHFFFAOYSA-N	-1	1	355.349	0.585	10	30		FCEEMM
C#C[C@@H]1CCCCN1C(=O)C(=O)N1CC[C@@](C)([N-]C(=O)C(F)(F)F)C1	ZINC001356417113	867999418	/nfs/dbraw/zinc/99/94/18/867999418.db2.gz	YMOYSTSYFQPYTG-IAQYHMDHSA-N	-1	1	359.348	0.670	10	30		FCEEMM
C#CC[C@H](CCOC)NC(=O)C(=O)NCCc1c(F)cc([O-])cc1F	ZINC000931091960	674091801	/nfs/dbraw/zinc/09/18/01/674091801.db2.gz	BHMSOSDOIHFLGO-LLVKDONJSA-N	-1	1	354.353	0.874	10	30		FCEEMM
CCOC(=O)c1c[nH]nc1S(=O)(=O)[N-]CCOc1ccc(C#N)cc1	ZINC000443249638	248316359	/nfs/dbraw/zinc/31/63/59/248316359.db2.gz	NTCDSBQSPOYLFE-UHFFFAOYSA-N	-1	1	364.383	0.815	10	30		FCEEMM
C=C[C@](C)(O)CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1[O-]	ZINC000278557159	488881364	/nfs/dbraw/zinc/88/13/64/488881364.db2.gz	HMBAYNWVAQIBEQ-INIZCTEOSA-N	-1	1	370.427	0.679	10	30		FCEEMM
N#Cc1ccc(S(=O)(=O)CCN2CCC[C@H](c3nc(=O)[n-][nH]3)C2)cc1	ZINC000288567958	488992816	/nfs/dbraw/zinc/99/28/16/488992816.db2.gz	AMMPUFAKPLREPR-ZDUSSCGKSA-N	-1	1	361.427	0.623	10	30		FCEEMM
C=CCN(CC(F)(F)F)C(=O)c1ccc(S(=O)(=O)[N-]CC(N)=O)o1	ZINC000461972639	489948010	/nfs/dbraw/zinc/94/80/10/489948010.db2.gz	SELURZLDXHEUDI-UHFFFAOYSA-N	-1	1	369.321	0.234	10	30		FCEEMM
N#Cc1cccc(N2CCN(C(=O)c3cc([N+](=O)[O-])c[n-]c3=O)CC2)n1	ZINC000546958044	490262358	/nfs/dbraw/zinc/26/23/58/490262358.db2.gz	IOCRKXXOORMGMG-UHFFFAOYSA-N	-1	1	354.326	0.924	10	30		FCEEMM
C[C@@H](C(=O)Nc1ccc(F)cc1[N-]S(C)(=O)=O)n1cnc(C#N)n1	ZINC000467521411	490305741	/nfs/dbraw/zinc/30/57/41/490305741.db2.gz	IKMBNRWMJMKYGG-QMMMGPOBSA-N	-1	1	352.351	0.860	10	30		FCEEMM
C=CC[C@H](CO)NS(=O)(=O)c1ccc([N-]S(C)(=O)=O)cc1F	ZINC000542703858	490904903	/nfs/dbraw/zinc/90/49/03/490904903.db2.gz	ZUYYITYIKOGCNI-SNVBAGLBSA-N	-1	1	352.409	0.413	10	30		FCEEMM
C[C@H]1C[C@@H]([N-]S(=O)(=O)CC2(C#N)CCCC2)C(=O)N1c1cnn(C)c1	ZINC000612676865	491943360	/nfs/dbraw/zinc/94/33/60/491943360.db2.gz	KJKGGEUUHACHFS-GXTWGEPZSA-N	-1	1	365.459	0.917	10	30		FCEEMM
CCO[C@@H]1C[C@]([N-]S(=O)(=O)N(CC)CCC#N)(C(=O)OC)C1(C)C	ZINC000410423228	527984352	/nfs/dbraw/zinc/98/43/52/527984352.db2.gz	ZXLHGFDVXLZXEM-DOMZBBRYSA-N	-1	1	361.464	0.803	10	30		FCEEMM
COC(=O)c1conc1C(C)(C)[N-]S(=O)(=O)c1cccnc1C#N	ZINC000425223618	536851210	/nfs/dbraw/zinc/85/12/10/536851210.db2.gz	CDPUIUMKFWSADM-UHFFFAOYSA-N	-1	1	350.356	0.941	10	30		FCEEMM
COCCOc1ccc(C[N-]S(=O)(=O)c2ccsc2C#N)nn1	ZINC000594794535	547012209	/nfs/dbraw/zinc/01/22/09/547012209.db2.gz	VKXRUEXOVDDBCS-UHFFFAOYSA-N	-1	1	354.413	0.913	10	30		FCEEMM
N#Cc1c(F)cccc1S(=O)(=O)N[C@H](CN1CCCCC1)C(=O)[O-]	ZINC000776628987	668280812	/nfs/dbraw/zinc/28/08/12/668280812.db2.gz	WOHFPRUKVYCILV-CYBMUJFWSA-N	-1	1	355.391	0.915	10	30		FCEEMM
CN(C)C1(CS(=O)(=O)[N-]C(=O)COc2cccc(C#N)c2)CCC1	ZINC000843019487	670769261	/nfs/dbraw/zinc/76/92/61/670769261.db2.gz	RLFKXPHXLHNEKU-UHFFFAOYSA-N	-1	1	351.428	0.867	10	30		FCEEMM
C=CCS(=O)(=O)CC[N-]S(=O)(=O)c1ncccc1Br	ZINC000849385823	671333142	/nfs/dbraw/zinc/33/31/42/671333142.db2.gz	ULCOUZFPRFXWKW-UHFFFAOYSA-N	-1	1	369.262	0.723	10	30		FCEEMM
C#CCN(CC(=O)OC(C)(C)C)C(=O)c1coc(S(=O)(=O)[N-]C)c1	ZINC000855497174	671649139	/nfs/dbraw/zinc/64/91/39/671649139.db2.gz	RDBAFYXWBUYISX-UHFFFAOYSA-N	-1	1	356.400	0.605	10	30		FCEEMM
C=C(Cl)C[C@H]([N-]S(=O)(=O)CC1(C(=O)OC)CC1)C(=O)OCC	ZINC000867588640	672342802	/nfs/dbraw/zinc/34/28/02/672342802.db2.gz	GMCGDCOBYCIYFV-JTQLQIEISA-N	-1	1	353.824	0.933	10	30		FCEEMM
C=C(Cl)C[C@H]([N-]S(=O)(=O)C[C@H]1CN(C)CCO1)C(=O)OCC	ZINC000867590189	672343344	/nfs/dbraw/zinc/34/33/44/672343344.db2.gz	WZHOQWOSUPVKHQ-NEPJUHHUSA-N	-1	1	354.856	0.311	10	30		FCEEMM
C#CCNC(=O)CN1CCN(C(=O)c2cnc3nc(C)ccc3c2[O-])CC1	ZINC000728608949	1181286671	/nfs/dbraw/zinc/28/66/71/1181286671.db2.gz	YPVKXTBXVPQNSN-UHFFFAOYSA-N	-1	1	367.409	0.151	10	30		FCEEMM
C#CCNC(=O)CN1CCN(C(=O)c2c[n-]c3nc(C)ccc3c2=O)CC1	ZINC000728608949	1181286676	/nfs/dbraw/zinc/28/66/76/1181286676.db2.gz	YPVKXTBXVPQNSN-UHFFFAOYSA-N	-1	1	367.409	0.151	10	30		FCEEMM
C#CCn1ccc(CN(CCOC)C(=O)c2cc([N+](=O)[O-])c[n-]c2=O)n1	ZINC000791012895	1201122657	/nfs/dbraw/zinc/12/26/57/1201122657.db2.gz	LDWYPRFVAVOGBJ-UHFFFAOYSA-N	-1	1	359.342	0.814	10	30		FCEEMM
C=C(C)C[C@@H](NC(C)=O)C(=O)OCC(=O)[N-]C(=O)c1ccc(OC)cc1	ZINC000849959957	1245420437	/nfs/dbraw/zinc/42/04/37/1245420437.db2.gz	NNDWAINCAHRWDJ-OAHLLOKOSA-N	-1	1	362.382	0.966	10	30		FCEEMM
C=C[C@@H]1OCC[C@H]1C(=O)N1C[C@@H](NC(=O)c2ncccc2[O-])[C@H](OC)C1	ZINC000941604788	1246716062	/nfs/dbraw/zinc/71/60/62/1246716062.db2.gz	LHXBGEWQYJTSRP-RJZRQDKASA-N	-1	1	361.398	0.334	10	30		FCEEMM
C=C[C@@H]1OCC[C@H]1C(=O)NC[C@]1(C)CCCN(Cc2nc(=O)n(C)[n-]2)C1	ZINC001484169437	1263457633	/nfs/dbraw/zinc/45/76/33/1263457633.db2.gz	WSZVECWBSUQGKZ-GLJUWKHASA-N	-1	1	363.462	0.418	10	30		FCEEMM
Cc1nc(C(C)C)[n-]c(=O)c1C(=O)N1C[C@@H](O)[C@H](NC(=O)[C@@H](C)C#N)C1	ZINC001513046940	1264887255	/nfs/dbraw/zinc/88/72/55/1264887255.db2.gz	GMJGVJKDKBPUPJ-MVWJERBFSA-N	-1	1	361.402	0.075	10	30		FCEEMM
C=CCC1(O)CN(C(=O)CCc2c(C)nc(N3CCOCC3)[n-]c2=O)C1	ZINC001529002207	1267019411	/nfs/dbraw/zinc/01/94/11/1267019411.db2.gz	QXIUAGLXFXCGQS-UHFFFAOYSA-N	-1	1	362.430	0.409	10	30		FCEEMM
C=CCn1c(-c2nc(Cl)n[n-]2)nnc1N1CCCN(C(C)=O)CC1	ZINC001340732339	1268638111	/nfs/dbraw/zinc/63/81/11/1268638111.db2.gz	DVABLVWBKNAICY-UHFFFAOYSA-N	-1	1	350.814	0.961	10	30		FCEEMM
N#C[C@]12CN(C(=O)Cc3ccc([O-])c(Cl)c3)C[C@H]1CS(=O)(=O)C2	ZINC001558643525	1269126779	/nfs/dbraw/zinc/12/67/79/1269126779.db2.gz	XYKWZSXFMQQVTP-XHDPSFHLSA-N	-1	1	354.815	0.985	10	30		FCEEMM
C=CCOCCCC(=O)N[C@@H]1CN(C(=O)c2ncccc2[O-])C[C@H]1OC	ZINC001342819826	1269623632	/nfs/dbraw/zinc/62/36/32/1269623632.db2.gz	LXEYXZBMYWHKOM-UKRRQHHQSA-N	-1	1	363.414	0.726	10	30		FCEEMM
N#Cc1cnc2ccccc2c1N1CCN(C(=O)CCc2nn[n-]n2)CC1	ZINC001584545348	1282159340	/nfs/dbraw/zinc/15/93/40/1282159340.db2.gz	KBADTQXWGQSNCW-UHFFFAOYSA-N	-1	1	362.397	0.901	10	30		FCEEMM
Cn1cc(C(=O)C(=O)N([O-])CCCN2C(=O)c3ccccc3C2=O)cn1	ZINC001641856055	1282977445	/nfs/dbraw/zinc/97/74/45/1282977445.db2.gz	YZHKESOKKVGWDH-UHFFFAOYSA-N	-1	1	356.338	0.507	10	30		FCEEMM
C=CCCCC(=O)N1C[C@H]2CCN(C(=O)c3cc(=O)n4[n-]cnc4n3)C[C@H]21	ZINC001683869794	1284123118	/nfs/dbraw/zinc/12/31/18/1284123118.db2.gz	XUACBHHBCCTEBS-TZMCWYRMSA-N	-1	1	370.413	0.447	10	30		FCEEMM
C=CCOCC(=O)NC[C@@H]1CN(C(=O)c2ncccc2[O-])C[C@H]1OCC	ZINC001684637336	1284229057	/nfs/dbraw/zinc/22/90/57/1284229057.db2.gz	BNPWFNLNDNHMDZ-UKRRQHHQSA-N	-1	1	363.414	0.583	10	30		FCEEMM
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NC1(c2nn[n-]n2)CCC1	ZINC001593857429	1286220754	/nfs/dbraw/zinc/22/07/54/1286220754.db2.gz	WLNXXBCTPSMJRC-UHFFFAOYSA-N	-1	1	365.401	0.859	10	30		FCEEMM
COCC#CCN1CC[C@H](NC(=O)Cc2cc(=O)n(CC(C)C)[n-]2)[C@H]1C	ZINC001707256362	1287107485	/nfs/dbraw/zinc/10/74/85/1287107485.db2.gz	KPIKGEICJQZMCZ-WBVHZDCISA-N	-1	1	362.474	0.604	10	30		FCEEMM
C=C[C@@H]1OCC[C@H]1C(=O)NCC1(NCc2cc(=O)n3[n-]ccc3n2)CC1	ZINC001733257204	1288605852	/nfs/dbraw/zinc/60/58/52/1288605852.db2.gz	ZMXVVDPHJAZDOA-KGLIPLIRSA-N	-1	1	357.414	0.352	10	30		FCEEMM
C=CCCCC(=O)N1C[C@@H](C)[C@H](NC(=O)CCn2cc[n-]c(=O)c2=O)C1	ZINC001735837732	1288941695	/nfs/dbraw/zinc/94/16/95/1288941695.db2.gz	PDSZBEWEEHZGSP-ZIAGYGMSSA-N	-1	1	362.430	0.246	10	30		FCEEMM
Cc1nn(C)c(N2CCN(C(=O)c3c(C)[nH]c(=O)[n-]c3=S)CC2)c1C#N	ZINC001616430453	1289779258	/nfs/dbraw/zinc/77/92/58/1289779258.db2.gz	IVDCPPBACIHRAY-UHFFFAOYSA-N	-1	1	373.442	0.655	10	30		FCEEMM
N#CCNC(=O)CNC(=O)c1ccc(I)cc1[O-]	ZINC001627009902	1290431096	/nfs/dbraw/zinc/43/10/96/1290431096.db2.gz	AYYUVIQBFVBUQI-UHFFFAOYSA-N	-1	1	359.123	0.366	10	30		FCEEMM
C=CCNS(=O)(=O)c1cccc(C(=O)N2CC[C@@H](c3nn[n-]n3)C2)c1	ZINC001643387399	1290880035	/nfs/dbraw/zinc/88/00/35/1290880035.db2.gz	PNPGJFFCXUIBGU-GFCCVEGCSA-N	-1	1	362.415	0.294	10	30		FCEEMM
O=C(CCCc1nn[n-]n1)N(O)CCCN1C(=O)c2ccccc2C1=O	ZINC001649040916	1291143084	/nfs/dbraw/zinc/14/30/84/1291143084.db2.gz	LCZRATOTLKKORK-UHFFFAOYSA-N	-1	1	358.358	0.427	10	30		FCEEMM
N#Cc1c(N)sc2c1CCN(C(=O)CNC(=O)c1ncccc1[O-])C2	ZINC001653213022	1291327866	/nfs/dbraw/zinc/32/78/66/1291327866.db2.gz	VDOVOJLOKBUWTB-UHFFFAOYSA-N	-1	1	357.395	0.617	10	30		FCEEMM
N#C[C@@H]1CN(C(=O)NCc2nc3c(c(=O)[n-]2)COCC3)CCN1C1CC1	ZINC001675456663	1292177502	/nfs/dbraw/zinc/17/75/02/1292177502.db2.gz	NHKXPNBNJADSLN-GFCCVEGCSA-N	-1	1	358.402	0.137	10	30		FCEEMM
O=C(N=C1[N-]S(=O)(=O)c2ccccc21)c1cn(C[C@H]2CCOC2)nn1	ZINC001118852278	847607180	/nfs/dbraw/zinc/60/71/80/847607180.db2.gz	IYMBBIXIJSDKQY-SNVBAGLBSA-N	-1	1	361.383	0.194	10	30		FCEEMM
C=CCOC[C@@H]([N-]S(=O)(=O)C1CCC(C(=O)OC)CC1)C(=O)OC	ZINC001189691792	851817025	/nfs/dbraw/zinc/81/70/25/851817025.db2.gz	FXHVCBCATUREJF-WXRRBKDZSA-N	-1	1	363.432	0.382	10	30		FCEEMM
C#CCO[N-]C(=O)C[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]21	ZINC001300674017	866233031	/nfs/dbraw/zinc/23/30/31/866233031.db2.gz	FPWVCZPANZXUIJ-UPJWGTAASA-N	-1	1	372.443	0.338	10	30		FCEEMM
C=CCn1c(-c2nc(Cl)n[n-]2)nnc1N1CCC[C@H]1C(=O)N(C)C	ZINC001352092812	867026888	/nfs/dbraw/zinc/02/68/88/867026888.db2.gz	BXIYVMWHPGPVJX-VIFPVBQESA-N	-1	1	350.814	0.960	10	30		FCEEMM
C#C[C@H]1CCCCN1C(=O)C(=O)N1CC[C@](C)([N-]C(=O)C(F)(F)F)C1	ZINC001356417115	867999170	/nfs/dbraw/zinc/99/91/70/867999170.db2.gz	YMOYSTSYFQPYTG-NHYWBVRUSA-N	-1	1	359.348	0.670	10	30		FCEEMM
C=C(C)Cn1c(-c2nc(Cl)n[n-]2)nnc1N1CCC(=O)N(C)CC1	ZINC001343418152	870415428	/nfs/dbraw/zinc/41/54/28/870415428.db2.gz	BICGKHGZXHYBCB-UHFFFAOYSA-N	-1	1	350.814	0.961	10	30		FCEEMM
N#Cc1ccc(F)c(CS(=O)(=O)N[C@@H](Cc2cnc[nH]2)C(=O)[O-])c1	ZINC000547873457	490372824	/nfs/dbraw/zinc/37/28/24/490372824.db2.gz	KEUWVZHVWFQNAL-ZDUSSCGKSA-N	-1	1	352.347	0.536	10	30		FCEEMM
C[C@@H]1C[C@@H]([N-]S(=O)(=O)CC2(C#N)CCCC2)C(=O)N1c1cnn(C)c1	ZINC000612676868	491943567	/nfs/dbraw/zinc/94/35/67/491943567.db2.gz	KJKGGEUUHACHFS-TZMCWYRMSA-N	-1	1	365.459	0.917	10	30		FCEEMM
Cc1nc([N-]C(=O)c2nnn(C(C)(C)C)n2)n(-c2ccc(C#N)cc2)n1	ZINC000598686087	492113953	/nfs/dbraw/zinc/11/39/53/492113953.db2.gz	VXBNCTGIZXKLKR-UHFFFAOYSA-N	-1	1	351.374	0.863	10	30		FCEEMM
C=CCOCCNS(=O)(=O)c1ccc([N-]S(C)(=O)=O)cc1F	ZINC000679476094	493682538	/nfs/dbraw/zinc/68/25/38/493682538.db2.gz	KQKXSKMEWGBOBG-UHFFFAOYSA-N	-1	1	352.409	0.678	10	30		FCEEMM
NC(=O)C1=C([O-])C[C@H]2C[C@H]3Cc4cccc(O)c4C(=O)C3C(=O)[C@@]2(O)C1=O	ZINC000011616906	570704173	/nfs/dbraw/zinc/70/41/73/570704173.db2.gz	ZXFCRFYULUUSDW-IXGDSRDXSA-N	-1	1	371.345	0.581	10	30		FCEEMM
C#CCN(C1CCN(C)CC1)S(=O)(=O)c1ccc(OCC(=O)[O-])cc1	ZINC000907106176	666096354	/nfs/dbraw/zinc/09/63/54/666096354.db2.gz	OGOZKRFJKIUNOR-UHFFFAOYSA-N	-1	1	366.439	0.868	10	30		FCEEMM
C#CCN1CCC([N-]S(=O)(=O)c2cnn(C)c2C(F)(F)F)CC1	ZINC000921435956	666451845	/nfs/dbraw/zinc/45/18/45/666451845.db2.gz	LTJIDMPIPIWFSX-UHFFFAOYSA-N	-1	1	350.366	0.815	10	30		FCEEMM
NC(=O)C[N-]S(=O)(=O)c1ccc(C(=O)OCC#Cc2ccccc2)o1	ZINC000786195703	668749300	/nfs/dbraw/zinc/74/93/00/668749300.db2.gz	ABGSBFRSXDXBSX-UHFFFAOYSA-N	-1	1	362.363	0.252	10	30		FCEEMM
C=CCOC[C@H]([N-]S(=O)(=O)c1c(C)nn(C)c1Cl)C(=O)OC	ZINC000795404805	669031241	/nfs/dbraw/zinc/03/12/41/669031241.db2.gz	GETSWCPQZBGWPW-VIFPVBQESA-N	-1	1	351.812	0.404	10	30		FCEEMM
CCN(CCC#N)S(=O)(=O)[N-][C@H](C(=O)OCc1ccccc1)[C@H](C)O	ZINC000814285426	669879887	/nfs/dbraw/zinc/87/98/87/669879887.db2.gz	UWQYFAHLMUANSQ-ZFWWWQNUSA-N	-1	1	369.443	0.549	10	30		FCEEMM
C#C[C@H](NC(=O)C(=O)N=c1ccnc2n(C)[n-]cc1-2)c1ccc(F)cc1	ZINC000813042751	1202990283	/nfs/dbraw/zinc/99/02/83/1202990283.db2.gz	SDHGMIXMBHUXMM-AWEZNQCLSA-N	-1	1	351.341	0.910	10	30		FCEEMM
Cn1c(=O)c(C=[NH+][N-]c2ccc(C(=O)[O-])nc2)c(N2CCCC2)n(C)c1=O	ZINC000817330957	1203101199	/nfs/dbraw/zinc/10/11/99/1203101199.db2.gz	VCIVZRRQIPEJBA-UHFFFAOYSA-N	-1	1	372.385	0.223	10	30		FCEEMM
COC[C@@H](NC(=O)[C@H]1CCN(c2ccc(C#N)cc2F)C1)c1nn[n-]n1	ZINC001177829542	1206347921	/nfs/dbraw/zinc/34/79/21/1206347921.db2.gz	ZKSCEBWMZGJZRG-WCQYABFASA-N	-1	1	359.365	0.541	10	30		FCEEMM
C=CCCC(=O)N1C[C@@H]2CCN(C(=O)c3[nH]c(=O)[n-]c(=O)c3OC)[C@@H]2C1	ZINC001489259550	1208699044	/nfs/dbraw/zinc/69/90/44/1208699044.db2.gz	IYLKFQUXFUBKIS-WDEREUQCSA-N	-1	1	362.386	0.536	10	30		FCEEMM
COc1ccc(C(=O)[N-]C(=O)COC(=O)[C@H](C)n2cnc(C#N)n2)cc1	ZINC000798745686	1221291074	/nfs/dbraw/zinc/29/10/74/1221291074.db2.gz	KSZFNYLEVGSVJZ-JTQLQIEISA-N	-1	1	357.326	0.219	10	30		FCEEMM
C=C(C)CCC(=O)N1C[C@@H](NC(=O)c2cnc(C3CC3)[n-]c2=O)[C@@H](O)C1	ZINC001281889891	1261260325	/nfs/dbraw/zinc/26/03/25/1261260325.db2.gz	VROMMBKPHWEOOO-KGLIPLIRSA-N	-1	1	360.414	0.717	10	30		FCEEMM
C=CCCCC(=O)N[C@H]1C[C@H]2CC[C@@H]1N2C(=O)c1cc(=O)n2[n-]cnc2n1	ZINC001522206921	1266417570	/nfs/dbraw/zinc/41/75/70/1266417570.db2.gz	ZPUPFRZOJHORKR-DYEKYZERSA-N	-1	1	370.413	0.636	10	30		FCEEMM
C=C(Cl)C[C@H]([N-]S(=O)(=O)CCCS(C)(=O)=O)C(=O)OCC	ZINC001475580346	1263027067	/nfs/dbraw/zinc/02/70/67/1263027067.db2.gz	ZBBMQOGWTCQGDS-JTQLQIEISA-N	-1	1	361.869	0.415	10	30		FCEEMM
C=CCCC(=O)N1C[C@@H]2CN(C(=O)c3cc(=O)n4[n-]cnc4n3)CC[C@@H]2C1	ZINC001573342349	1270755851	/nfs/dbraw/zinc/75/58/51/1270755851.db2.gz	KVUWKRUVTDTZSD-OLZOCXBDSA-N	-1	1	370.413	0.304	10	30		FCEEMM
COC[C@@H](NC(=O)C1CCN(c2ccc(C#N)cc2F)CC1)c1nn[n-]n1	ZINC001634621561	1282339740	/nfs/dbraw/zinc/33/97/40/1282339740.db2.gz	IBMDPGXXMSYRMC-CQSZACIVSA-N	-1	1	373.392	0.931	10	30		FCEEMM
C=C(C)CCC(=O)N1C[C@@H](C)[C@H](NC(=O)CCn2cc[n-]c(=O)c2=O)C1	ZINC001682980832	1283823820	/nfs/dbraw/zinc/82/38/20/1283823820.db2.gz	ZBRYWUJQDGBLHO-ZIAGYGMSSA-N	-1	1	362.430	0.246	10	30		FCEEMM
C=C[C@](C)(CCOC)C(=O)N[C@H]1CCN(Cc2nc(=O)n(C)[n-]2)[C@@H]1CC	ZINC001707197909	1286502867	/nfs/dbraw/zinc/50/28/67/1286502867.db2.gz	PLUCZIDWIPEYLW-PMUMKWKESA-N	-1	1	365.478	0.806	10	30		FCEEMM
CC[C@@H]1[C@@H](NC(=O)c2c[n-]n3c2nccc3=O)CCN1CC#CCOC	ZINC001707199637	1286505697	/nfs/dbraw/zinc/50/56/97/1286505697.db2.gz	DNDXWDWUUSBORH-LSDHHAIUSA-N	-1	1	357.414	0.255	10	30		FCEEMM
Cc1nc2cc(=O)[n-]n2c(C)c1CCC(=O)N1CCN(C(=O)CC#N)CC1	ZINC001611011434	1289624584	/nfs/dbraw/zinc/62/45/84/1289624584.db2.gz	URDFPKKYGUKVGE-UHFFFAOYSA-N	-1	1	370.413	0.569	10	30		FCEEMM
C=CCCn1cc(C[N-]S(=O)(=O)c2coc(C(=O)N(C)C)c2C)nn1	ZINC001622441537	1290131965	/nfs/dbraw/zinc/13/19/65/1290131965.db2.gz	PXXBLGVWPZAWNT-UHFFFAOYSA-N	-1	1	367.431	0.936	10	30		FCEEMM
C=C[C@](C)(CCOC)C(=O)N[C@@H]1CN(C(=O)c2ncccc2[O-])C[C@@H]1O	ZINC001739657677	1290314836	/nfs/dbraw/zinc/31/48/36/1290314836.db2.gz	SHBUOBPTAVBESX-UVBSCNOISA-N	-1	1	363.414	0.318	10	30		FCEEMM
C#CCN(C(=O)c1ccc2n[n-]c(=S)n2c1)[C@H]1CCS(=O)(=O)C1	ZINC001625362870	1290337017	/nfs/dbraw/zinc/33/70/17/1290337017.db2.gz	DSTCXPHHEQOSIC-NSHDSACASA-N	-1	1	350.425	0.281	10	30		FCEEMM
N#Cc1ccc(C2(NCc3cc(=O)n4[n-]c(N)nc4n3)CCOCC2)cc1	ZINC001659750955	1291643333	/nfs/dbraw/zinc/64/33/33/1291643333.db2.gz	PYUJAAKOORRWKB-UHFFFAOYSA-N	-1	1	365.397	0.667	10	30		FCEEMM
COc1c(=O)[n-]c(=O)[nH]c1C(=O)N[C@H]1CCN(C(=O)C#CC(C)C)[C@@H]1C	ZINC001685320571	1292498442	/nfs/dbraw/zinc/49/84/42/1292498442.db2.gz	CQUMTHQOCTYYER-MNOVXSKESA-N	-1	1	362.386	0.275	10	30		FCEEMM
C=CCn1c(-c2nc(Cl)n[n-]2)nnc1N1CCN(C(=O)N(C)C)CC1	ZINC001121615880	848375384	/nfs/dbraw/zinc/37/53/84/848375384.db2.gz	WZFOSPNGWSRJJV-UHFFFAOYSA-N	-1	1	365.829	0.706	10	30		FCEEMM
C=C(Cl)C[C@H](NC(=O)CNC(=O)c1ncccc1[O-])C(=O)OCC	ZINC001302420413	866329970	/nfs/dbraw/zinc/32/99/70/866329970.db2.gz	SBXJWJAQWMLOBL-JTQLQIEISA-N	-1	1	355.778	0.708	10	30		FCEEMM
C=C(Cl)C[C@@H](NC(=O)CNC(=O)c1ncccc1[O-])C(=O)OCC	ZINC001302420414	866330130	/nfs/dbraw/zinc/33/01/30/866330130.db2.gz	SBXJWJAQWMLOBL-SNVBAGLBSA-N	-1	1	355.778	0.708	10	30		FCEEMM
COc1cc(C#N)ccc1S(=O)(=O)N1CCCN(CC(=O)[O-])CC1	ZINC001324193064	869502469	/nfs/dbraw/zinc/50/24/69/869502469.db2.gz	UABUPLCRFKQOON-UHFFFAOYSA-N	-1	1	353.400	0.348	10	30		FCEEMM
C=C(C)Cn1c(Cc2nnn[n-]2)nnc1N1CCN(CC(F)F)CC1	ZINC001343473564	870445465	/nfs/dbraw/zinc/44/54/65/870445465.db2.gz	OBEZRHWHEASXQS-UHFFFAOYSA-N	-1	1	353.381	0.345	10	30		FCEEMM
C=C(C)Cn1c(Cc2nn[n-]n2)nnc1N1CCN(CC(F)F)CC1	ZINC001343473564	870445478	/nfs/dbraw/zinc/44/54/78/870445478.db2.gz	OBEZRHWHEASXQS-UHFFFAOYSA-N	-1	1	353.381	0.345	10	30		FCEEMM
N#Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)[O-])CC2)c(Cl)c1	ZINC000321656795	488901636	/nfs/dbraw/zinc/90/16/36/488901636.db2.gz	NLNNPFQVOUMLDR-UHFFFAOYSA-N	-1	1	357.819	0.993	10	30		FCEEMM
C=CCNC(=O)CN1CCN(C(=O)c2nc3ccccc3c(=O)[n-]2)CC1	ZINC000067011977	488342719	/nfs/dbraw/zinc/34/27/19/488342719.db2.gz	JHTREEXPBGMKOG-UHFFFAOYSA-N	-1	1	355.398	0.395	10	30		FCEEMM
N#Cc1cccc(CS(=O)(=O)N[C@H](CN2CCCCC2)C(=O)[O-])c1	ZINC000274943660	488746462	/nfs/dbraw/zinc/74/64/62/488746462.db2.gz	GUXQVZDJKSEMOB-OAHLLOKOSA-N	-1	1	351.428	0.917	10	30		FCEEMM
N#Cc1cc(F)ccc1S(=O)(=O)N[C@H](CN1CCCCC1)C(=O)[O-]	ZINC000275066316	488758403	/nfs/dbraw/zinc/75/84/03/488758403.db2.gz	ZZBKLDXKARKFSW-CYBMUJFWSA-N	-1	1	355.391	0.915	10	30		FCEEMM
C=CC[C@@H](CO)NC(=O)C(=O)Nc1ccc(OC)c([N-]S(C)(=O)=O)c1	ZINC000571567366	491316587	/nfs/dbraw/zinc/31/65/87/491316587.db2.gz	HWRAQYIINQELNR-NSHDSACASA-N	-1	1	371.415	0.058	10	30		FCEEMM
Cc1nc2cc(=O)[n-]n2c(C)c1CC(=O)N1CCN(C(=O)CC#N)CC1	ZINC000514613426	490775438	/nfs/dbraw/zinc/77/54/38/490775438.db2.gz	GCYAXYCCRHFYEQ-UHFFFAOYSA-N	-1	1	356.386	0.179	10	30		FCEEMM
CCN(C)[C@@H](C(=O)N1CC(n2cc(C#N)c(=O)[n-]c2=O)C1)c1ccccc1	ZINC000530270592	490896379	/nfs/dbraw/zinc/89/63/79/490896379.db2.gz	OURGBGHTIJDPLV-MRXNPFEDSA-N	-1	1	367.409	0.897	10	30		FCEEMM
C=CCOCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1[O-]	ZINC000517866844	490922997	/nfs/dbraw/zinc/92/29/97/490922997.db2.gz	AQSAFILBURGCJN-UHFFFAOYSA-N	-1	1	356.400	0.554	10	30		FCEEMM
C[C@@H]1C[C@H]1NS(=O)(=O)CCCS(=O)(=O)[N-]c1cc(C#N)ccn1	ZINC000600767784	491881076	/nfs/dbraw/zinc/88/10/76/491881076.db2.gz	UEOWYHTZECCZSV-ZYHUDNBSSA-N	-1	1	358.445	0.413	10	30		FCEEMM
Cc1cc([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2C[C@H]2C)ncc1C#N	ZINC000600767557	491881218	/nfs/dbraw/zinc/88/12/18/491881218.db2.gz	RGLOFIDYIZYYNV-DGCLKSJQSA-N	-1	1	372.472	0.721	10	30		FCEEMM
CN(CC#N)S(=O)(=O)CCCS(=O)(=O)[N-][C@@H]1CCCC1(F)F	ZINC000594640199	546814471	/nfs/dbraw/zinc/81/44/71/546814471.db2.gz	NLWIVJKCSPTRGI-SNVBAGLBSA-N	-1	1	359.420	0.269	10	30		FCEEMM
COC(=O)[C@@H]([N-]S(=O)(=O)Cc1ccc(F)cc1C#N)c1ccnn1C	ZINC000592094251	546944268	/nfs/dbraw/zinc/94/42/68/546944268.db2.gz	CYMNXKKHYBOKEJ-AWEZNQCLSA-N	-1	1	366.374	0.765	10	30		FCEEMM
N#Cc1c(F)cccc1S(=O)(=O)N[C@@H](CN1CCCCC1)C(=O)[O-]	ZINC000776628989	668280768	/nfs/dbraw/zinc/28/07/68/668280768.db2.gz	WOHFPRUKVYCILV-ZDUSSCGKSA-N	-1	1	355.391	0.915	10	30		FCEEMM
N#Cc1cn(C2CN(C(=O)c3cnc(-c4ccccc4)[nH]3)C2)c(=O)[n-]c1=O	ZINC001181001534	1206403188	/nfs/dbraw/zinc/40/31/88/1206403188.db2.gz	UZFCOHIKLQJSAC-UHFFFAOYSA-N	-1	1	362.349	0.908	10	30		FCEEMM
C#CCCCCC(=O)N[C@@H]1CN(C(=O)c2cc(=O)n3[n-]cnc3n2)C[C@H]1C	ZINC001489444303	1208860407	/nfs/dbraw/zinc/86/04/07/1208860407.db2.gz	YQQRFYFSNJUFAE-TZMCWYRMSA-N	-1	1	370.413	0.188	10	30		FCEEMM
C[C@@H]1[C@H]([N-]C(=O)C(F)(F)F)CCCN1C(=O)C(=O)N1CC[C@](C)(C#N)C1	ZINC000850683725	1209481443	/nfs/dbraw/zinc/48/14/43/1209481443.db2.gz	SLFBFDQBFCKPCF-UEKVPHQBSA-N	-1	1	374.363	0.807	10	30		FCEEMM
C#CCCCC(=O)N[C@@H]1CN(C(=O)c2[nH]c(=O)[n-]c(=O)c2OC)C[C@H]1C	ZINC001281756017	1261183697	/nfs/dbraw/zinc/18/36/97/1261183697.db2.gz	QGSJLCJJXBSTSI-GHMZBOCLSA-N	-1	1	362.386	0.277	10	30		FCEEMM
C#CCCCCC(=O)N[C@H]1CCN(C(=O)c2cc(=O)n3[n-]cnc3n2)[C@@H]1C	ZINC001282336691	1261416022	/nfs/dbraw/zinc/41/60/22/1261416022.db2.gz	CZTKPKWUGMDRQN-OLZOCXBDSA-N	-1	1	370.413	0.330	10	30		FCEEMM
C=C(C)[C@@H](CC(=O)N1C[C@@H](O)[C@H](NC(=O)c2ncccc2[O-])C1)OCC	ZINC001289053650	1262083762	/nfs/dbraw/zinc/08/37/62/1262083762.db2.gz	CCEVHIIEKBLEMK-BPLDGKMQSA-N	-1	1	363.414	0.460	10	30		FCEEMM
Cc1n[nH]c(CCn2c(C)nnc2N2CCc3[n-]c(=O)c(C#N)cc3C2)n1	ZINC001290447705	1262445795	/nfs/dbraw/zinc/44/57/95/1262445795.db2.gz	DUSRVWWGBLFDHC-UHFFFAOYSA-N	-1	1	365.401	0.791	10	30		FCEEMM
CN(C(=O)C1CC2(C1)CN(C(=O)OC(C)(C)C)C[C@H]2C#N)c1nn[n-]n1	ZINC001301549939	1263010634	/nfs/dbraw/zinc/01/06/34/1263010634.db2.gz	ASUFXXPCRWPLCY-NOEPWBJOSA-N	-1	1	361.406	0.949	10	30		FCEEMM
CN(C)c1ccnc(CNC(=O)N2CC(n3cc(C#N)c(=O)[n-]c3=O)C2)c1	ZINC001479334560	1263184799	/nfs/dbraw/zinc/18/47/99/1263184799.db2.gz	HBUFKDJGDATABP-UHFFFAOYSA-N	-1	1	369.385	0.048	10	30		FCEEMM
C#CCO[C@H](C)C(=O)N[C@]12CCC[C@H]1CN(C(=O)c1ncccc1[O-])C2	ZINC001522370724	1266520993	/nfs/dbraw/zinc/52/09/93/1266520993.db2.gz	UBHZRHVRFNRNSX-TYILLQQXSA-N	-1	1	357.410	0.936	10	30		FCEEMM
C#CCCN(CCOC)c1nnc(-c2nnn[n-]2)n1Cc1ccccc1	ZINC001340804148	1268664237	/nfs/dbraw/zinc/66/42/37/1268664237.db2.gz	YSGVAFUSBGXDRD-UHFFFAOYSA-N	-1	1	352.402	0.983	10	30		FCEEMM
C#CCCN(CCOC)c1nnc(-c2nn[n-]n2)n1Cc1ccccc1	ZINC001340804148	1268664243	/nfs/dbraw/zinc/66/42/43/1268664243.db2.gz	YSGVAFUSBGXDRD-UHFFFAOYSA-N	-1	1	352.402	0.983	10	30		FCEEMM
C=C(Cl)C[C@@H]([N-]S(=O)(=O)CCN1CCOC1=O)C(=O)OCC	ZINC001561828410	1269270126	/nfs/dbraw/zinc/27/01/26/1269270126.db2.gz	NTSLUJYKBFZDQK-SNVBAGLBSA-N	-1	1	354.812	0.432	10	30		FCEEMM
C=CCOCC(=O)N1C[C@@H](C)[C@H](NC(=O)c2cnc(C3CC3)[n-]c2=O)C1	ZINC001572893403	1270309630	/nfs/dbraw/zinc/30/96/30/1270309630.db2.gz	MBYKQLNMAGEODK-BXUZGUMPSA-N	-1	1	360.414	0.839	10	30		FCEEMM
CO[C@@H]1CN(C(=O)c2cnc(C3CC3)[n-]c2=O)C[C@H]1NC(=O)[C@H](C)C#N	ZINC001572967611	1270424541	/nfs/dbraw/zinc/42/45/41/1270424541.db2.gz	WABJQNGYALVGBQ-OASPWFOLSA-N	-1	1	359.386	0.175	10	30		FCEEMM
C#CCCCC(=O)N[C@@H]1C[C@H]2CC[C@@H]1N2C(=O)c1[nH]c(=O)[n-]c(=O)c1OC	ZINC001574437105	1271276284	/nfs/dbraw/zinc/27/62/84/1271276284.db2.gz	BEDUNLLMHWLDSV-UTUOFQBUSA-N	-1	1	374.397	0.562	10	30		FCEEMM
COc1c(=O)[n-]c(=O)[nH]c1C(=O)N1[C@@H]2CC[C@H]1[C@H](NC(=O)C#CC1CC1)C2	ZINC001702987659	1286037343	/nfs/dbraw/zinc/03/73/43/1286037343.db2.gz	FWIUGPJHPAENLI-UTUOFQBUSA-N	-1	1	372.381	0.172	10	30		FCEEMM
C#CCCCCC(=O)N1C[C@@H](c2cnn(C)c2)[C@H](NCc2n[nH]c(=O)[n-]2)C1	ZINC001707129960	1286465064	/nfs/dbraw/zinc/46/50/64/1286465064.db2.gz	IDCXWVIORFDZHG-LSDHHAIUSA-N	-1	1	371.445	0.522	10	30		FCEEMM
COc1c(=O)[n-]c(=O)[nH]c1C(=O)N1[C@@H]2CC[C@H]1[C@@H](NC(=O)C#CC(C)C)C2	ZINC001736476730	1289378667	/nfs/dbraw/zinc/37/86/67/1289378667.db2.gz	BOTBPDUOCVEMFW-WOPDTQHZSA-N	-1	1	374.397	0.418	10	30		FCEEMM
C=CCCCC(=O)N1[C@@H]2CC[C@H]1[C@@H](NC(=O)CCn1cc[n-]c(=O)c1=O)C2	ZINC001736496191	1289395639	/nfs/dbraw/zinc/39/56/39/1289395639.db2.gz	GPVCPANXTHPAIG-ILXRZTDVSA-N	-1	1	374.441	0.531	10	30		FCEEMM
C#C[C@H](CO)NS(=O)(=O)c1ccc([N-]S(=O)(=O)CCC)cc1F	ZINC001622181203	1290104003	/nfs/dbraw/zinc/10/40/03/1290104003.db2.gz	NJPSHJVMLCAFSL-SNVBAGLBSA-N	-1	1	364.420	0.250	10	30		FCEEMM
C=C(Cl)C[C@@H](NS(=O)(=O)c1cc(C(=O)OC)n[n-]1)C(=O)OCC	ZINC001622450792	1290133139	/nfs/dbraw/zinc/13/31/39/1290133139.db2.gz	ZVDTUBGHBKLGJG-SECBINFHSA-N	-1	1	365.795	0.549	10	30		FCEEMM
C=C(Cl)C[C@@H](NS(=O)(=O)c1cc(C(=O)OC)[n-]n1)C(=O)OCC	ZINC001622450792	1290133143	/nfs/dbraw/zinc/13/31/43/1290133143.db2.gz	ZVDTUBGHBKLGJG-SECBINFHSA-N	-1	1	365.795	0.549	10	30		FCEEMM
C=C[C@@](C)(CCOC)C(=O)N[C@@H]1CN(C(=O)c2ncccc2[O-])C[C@@H]1O	ZINC001739657675	1290315634	/nfs/dbraw/zinc/31/56/34/1290315634.db2.gz	SHBUOBPTAVBESX-IAISJRAMSA-N	-1	1	363.414	0.318	10	30		FCEEMM
C#CCN(C(=O)c1ccc2n[n-]c(=S)n2c1)[C@@H]1CCS(=O)(=O)C1	ZINC001625362869	1290336909	/nfs/dbraw/zinc/33/69/09/1290336909.db2.gz	DSTCXPHHEQOSIC-LLVKDONJSA-N	-1	1	350.425	0.281	10	30		FCEEMM
C=CCC[C@@H]1CCCN1C(=O)c1ccc(S(=O)(=O)[N-]CC(N)=O)o1	ZINC001653192515	1291326513	/nfs/dbraw/zinc/32/65/13/1291326513.db2.gz	DXZAWCQBBUAGOT-LLVKDONJSA-N	-1	1	355.416	0.614	10	30		FCEEMM
C=CCn1cc(C[N-]S(=O)(=O)c2cc(C(=O)OC)ccc2F)nn1	ZINC001662631719	1291729180	/nfs/dbraw/zinc/72/91/80/1291729180.db2.gz	PCGNMJBTGGMIDY-UHFFFAOYSA-N	-1	1	354.363	0.868	10	30		FCEEMM
Cc1nc(S(=O)(=O)[N-]CCNC(=O)C2N=CC=CC2=O)sc1C	ZINC000746404543	836179145	/nfs/dbraw/zinc/17/91/45/836179145.db2.gz	LXWIKKIISXVQEW-QXMHVHEDSA-N	-1	1	356.429	0.565	10	30		FCEEMM
CSc1[n-]c(=O)c(C(=O)N2C[C@H](C)N(CCO)C[C@@H]2C)cc1C#N	ZINC001142519701	849448008	/nfs/dbraw/zinc/44/80/08/849448008.db2.gz	VCWYTUFDRCDDSM-QWRGUYRKSA-N	-1	1	350.444	0.908	10	30		FCEEMM
CN(CCCc1[nH]nc(N)c1C#N)C(=O)c1ccc2n[n-]c(=S)n2c1	ZINC001295144820	865882651	/nfs/dbraw/zinc/88/26/51/865882651.db2.gz	VVXSWCBNQUTZAW-UHFFFAOYSA-N	-1	1	356.415	0.900	10	30		FCEEMM
N#Cc1cn(C2CN(C(=O)c3n[nH]cc3Br)C2)c(=O)[n-]c1=O	ZINC001349301521	866297167	/nfs/dbraw/zinc/29/71/67/866297167.db2.gz	WHLLWVVIDSESBC-UHFFFAOYSA-N	-1	1	365.147	0.003	10	30		FCEEMM
N#CCSCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1[O-]	ZINC000271413148	488519165	/nfs/dbraw/zinc/51/91/65/488519165.db2.gz	DQCDUSTWLMSUDY-UHFFFAOYSA-N	-1	1	371.440	0.608	10	30		FCEEMM
COc1cc(C#N)ccc1S(=O)(=O)N[C@@H](CN1CCCCC1)C(=O)[O-]	ZINC000548550016	490504438	/nfs/dbraw/zinc/50/44/38/490504438.db2.gz	DKKOOOFLGIUBMH-ZDUSSCGKSA-N	-1	1	367.427	0.784	10	30		FCEEMM
C[C@@H]1C[C@H]([N-]S(=O)(=O)CC2(C#N)CCCC2)C(=O)N1c1cnn(C)c1	ZINC000612676867	491943521	/nfs/dbraw/zinc/94/35/21/491943521.db2.gz	KJKGGEUUHACHFS-OCCSQVGLSA-N	-1	1	365.459	0.917	10	30		FCEEMM
C=C[C@@](C)(O)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1[O-]	ZINC000613021820	491962866	/nfs/dbraw/zinc/96/28/66/491962866.db2.gz	UVYCGXMVJKTQBL-OAHLLOKOSA-N	-1	1	356.400	0.289	10	30		FCEEMM
N#CCC1CN(S(=O)(=O)CCCS(=O)(=O)[N-]c2ccccn2)C1	ZINC000595963653	491966081	/nfs/dbraw/zinc/96/60/81/491966081.db2.gz	CBDMQUGYFYHOGR-UHFFFAOYSA-N	-1	1	358.445	0.389	10	30		FCEEMM
C[C@@H](CC#N)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1[O-]	ZINC000597445023	492038631	/nfs/dbraw/zinc/03/86/31/492038631.db2.gz	PNBVAHFADIVTFC-NSHDSACASA-N	-1	1	353.400	0.901	10	30		FCEEMM
C=CC[C@@H]1CCCC[C@H]1NC(=O)c1ccc(S(=O)(=O)[N-]CC(N)=O)o1	ZINC000617039197	492153109	/nfs/dbraw/zinc/15/31/09/492153109.db2.gz	DOBIFVVBQQWHLB-VXGBXAGGSA-N	-1	1	369.443	0.908	10	30		FCEEMM
C=CCn1cc(C[N-]S(=O)(=O)c2coc(C(=O)N(C)C)c2C)nn1	ZINC000645765309	492972132	/nfs/dbraw/zinc/97/21/32/492972132.db2.gz	VDDHVMGHBNGXNP-UHFFFAOYSA-N	-1	1	353.404	0.546	10	30		FCEEMM
CCO[C@@H]1C[C@]([N-]S(=O)(=O)N(C)C[C@H](C)C#N)(C(=O)OC)C1(C)C	ZINC000410415925	527984457	/nfs/dbraw/zinc/98/44/57/527984457.db2.gz	FQBHHRGGRDXVNL-JMSVASOKSA-N	-1	1	361.464	0.659	10	30		FCEEMM
CC(C)(C)OC(=O)N1CC(CCO)([N-]S(=O)(=O)c2ccc(C#N)o2)C1	ZINC000841568348	670596727	/nfs/dbraw/zinc/59/67/27/670596727.db2.gz	ULBUIYHUMXQRCY-UHFFFAOYSA-N	-1	1	371.415	0.801	10	30		FCEEMM
C[N-]S(=O)(=O)c1cc(C(=O)N(C)C[C@H](O)c2cccc(C#N)c2)co1	ZINC000846335712	671102744	/nfs/dbraw/zinc/10/27/44/671102744.db2.gz	MOYUBJYKPLACSI-AWEZNQCLSA-N	-1	1	363.395	0.865	10	30		FCEEMM
C#CCN1CCC(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2[O-])CC1	ZINC000928654205	673923957	/nfs/dbraw/zinc/92/39/57/673923957.db2.gz	RAYUAMMAUHBTDS-UHFFFAOYSA-N	-1	1	365.455	0.470	10	30		FCEEMM
COC[C@H](NC(=O)[C@H]1CCN(c2ccc(C#N)cc2F)C1)c1nn[n-]n1	ZINC001177829520	1206347762	/nfs/dbraw/zinc/34/77/62/1206347762.db2.gz	ZKSCEBWMZGJZRG-AAEUAGOBSA-N	-1	1	359.365	0.541	10	30		FCEEMM
C#CCO[C@H](C)C(=O)N1CC[C@@H]2CN(C(=O)c3ncccc3[O-])C[C@@H]2C1	ZINC001490038047	1209220555	/nfs/dbraw/zinc/22/05/55/1209220555.db2.gz	VRVYNQMXFSNGPM-KFWWJZLASA-N	-1	1	357.410	0.746	10	30		FCEEMM
C#CCN1CCN(C(=O)CN2CCC[C@H]2c2ncc(OC)c(=O)[n-]2)CC1	ZINC000934275013	1211860485	/nfs/dbraw/zinc/86/04/85/1211860485.db2.gz	XJZKRBRSJQIKBZ-AWEZNQCLSA-N	-1	1	359.430	0.105	10	30		FCEEMM
C#CCNC(=O)CN1CCN(C(=O)c2c([O-])cnc3c(F)cccc32)CC1	ZINC000900560341	1218005720	/nfs/dbraw/zinc/00/57/20/1218005720.db2.gz	ILPDMKMQCKEMDQ-UHFFFAOYSA-N	-1	1	370.384	0.587	10	30		FCEEMM
C#CCN1CCN(c2nnc(-c3c[n-][nH]c3=O)n2C[C@H]2CCCO2)CC1	ZINC001517995923	1265644084	/nfs/dbraw/zinc/64/40/84/1265644084.db2.gz	CEKDOTOBUPVAME-CYBMUJFWSA-N	-1	1	357.418	0.308	10	30		FCEEMM
C#CCOCCC(=O)N1C[C@@H]2CN(C(=O)c3ncccc3[O-])CC[C@@H]2C1	ZINC001520222322	1265881793	/nfs/dbraw/zinc/88/17/93/1265881793.db2.gz	JWVGMWUTOAVHJD-CABCVRRESA-N	-1	1	357.410	0.748	10	30		FCEEMM
C#CC[N@H+](C)CCCNC(=O)N1C[C@H](C(=O)[O-])C2(CC(C(=O)OC)C2)C1	ZINC001262151690	1260271050	/nfs/dbraw/zinc/27/10/50/1260271050.db2.gz	RAOVCTRQQVKUNA-TXKKKEFDSA-N	-1	1	365.430	0.237	10	30		FCEEMM
C=CCCC(=O)N[C@@H]1C[C@H]2CC[C@@H]1N2C(=O)c1cc(=O)n2[n-]cnc2n1	ZINC001522245533	1266437505	/nfs/dbraw/zinc/43/75/05/1266437505.db2.gz	IARRRXBFNGZPGG-WZRBSPASSA-N	-1	1	356.386	0.246	10	30		FCEEMM
C=CCCC(=O)N[C@@H]1CCCC[C@H]1NC(=O)CCn1cc[n-]c(=O)c1=O	ZINC001514311062	1265337345	/nfs/dbraw/zinc/33/73/45/1265337345.db2.gz	QIZPJNXFLNJUCC-ZIAGYGMSSA-N	-1	1	362.430	0.437	10	30		FCEEMM
C#C[C@H]1COCCN1C(=O)CCc1c(C)nc(N2CCOCC2)[n-]c1=O	ZINC001528154201	1266949923	/nfs/dbraw/zinc/94/99/23/1266949923.db2.gz	YDUMTQPNPNYXHL-AWEZNQCLSA-N	-1	1	360.414	0.120	10	30		FCEEMM
C#CCN1CCC(NC(=O)CN(CC(=O)[O-])c2ccc(OC)cc2)CC1	ZINC001339305105	1268207382	/nfs/dbraw/zinc/20/73/82/1268207382.db2.gz	DVVXERNOZKSZDQ-UHFFFAOYSA-N	-1	1	359.426	0.800	10	30		FCEEMM
C=CCCC(=O)N1C[C@@H](O)[C@H](NC(=O)c2c(C)nc(C(C)C)[n-]c2=O)C1	ZINC001341669434	1269143431	/nfs/dbraw/zinc/14/34/31/1269143431.db2.gz	NSDBYPBFRUTJIT-CHWSQXEVSA-N	-1	1	362.430	0.882	10	30		FCEEMM
CC(C)(C)n1nnc(C(=O)N([O-])CCCN2C(=O)c3ccccc3C2=O)n1	ZINC001559032951	1269162421	/nfs/dbraw/zinc/16/24/21/1269162421.db2.gz	OLJRBQZTIVJBLW-UHFFFAOYSA-N	-1	1	372.385	0.946	10	30		FCEEMM
C=C(Cl)C[C@H]([N-]S(=O)(=O)c1n[nH]cc1C(=O)OC)C(=O)OCC	ZINC001561828745	1269270903	/nfs/dbraw/zinc/27/09/03/1269270903.db2.gz	XLZWRUQWNDKPCJ-VIFPVBQESA-N	-1	1	365.795	0.549	10	30		FCEEMM
C#CCN1CCN(c2nnc(-c3noc(=O)[n-]3)n2Cc2cccs2)CC1	ZINC001344819642	1270251413	/nfs/dbraw/zinc/25/14/13/1270251413.db2.gz	OTNTVAZBOCSVSN-UHFFFAOYSA-N	-1	1	371.426	0.486	10	30		FCEEMM
C#CCCCC(=O)N[C@@H]1CCCC[C@H]1NC(=O)c1cc(=O)n2[n-]cnc2n1	ZINC001736013098	1289124887	/nfs/dbraw/zinc/12/48/87/1289124887.db2.gz	WRLQVGCUPJTGML-CHWSQXEVSA-N	-1	1	370.413	0.378	10	30		FCEEMM
C=C(C)CCC(=O)N[C@H]1C[C@H]2CC[C@@H]1N2C(=O)CCn1cc[n-]c(=O)c1=O	ZINC001736483809	1289382267	/nfs/dbraw/zinc/38/22/67/1289382267.db2.gz	KKBASROXBKVSLH-ILXRZTDVSA-N	-1	1	374.441	0.531	10	30		FCEEMM
N#Cc1cc(NC(=O)CCCc2nn[n-]n2)ccc1N1CCC(O)CC1	ZINC001622843933	1290186989	/nfs/dbraw/zinc/18/69/89/1290186989.db2.gz	YTDJCZWHSRQHKF-UHFFFAOYSA-N	-1	1	355.402	0.994	10	30		FCEEMM
C[C@@H]1CCc2[nH]ncc2[C@H]1C(=O)N1CC(n2cc(C#N)c(=O)[n-]c2=O)C1	ZINC001648028979	1291097159	/nfs/dbraw/zinc/09/71/59/1291097159.db2.gz	UIEWMZQWXIIUNB-OTYXRUKQSA-N	-1	1	354.370	0.293	10	30		FCEEMM
C=CCCC(=O)N[C@H]1CCN(C(=O)CCn2cc[n-]c(=O)c2=O)[C@@H]1CC	ZINC001684887098	1292352995	/nfs/dbraw/zinc/35/29/95/1292352995.db2.gz	ZCLIXCYIBFWXDZ-UONOGXRCSA-N	-1	1	362.430	0.389	10	30		FCEEMM
C=C(C)CCC(=O)N[C@H]1CCN(C(=O)CCn2cc[n-]c(=O)c2=O)[C@@H]1C	ZINC001685257714	1292471144	/nfs/dbraw/zinc/47/11/44/1292471144.db2.gz	WHYXIPWQOIQDEE-KGLIPLIRSA-N	-1	1	362.430	0.389	10	30		FCEEMM
C=C(C)CCC(=O)N1[C@@H]2CC[C@H]1[C@@H](NC(=O)CCn1cc[n-]c(=O)c1=O)C2	ZINC001686052446	1292748717	/nfs/dbraw/zinc/74/87/17/1292748717.db2.gz	MYKLXYUWTNKGLW-ILXRZTDVSA-N	-1	1	374.441	0.531	10	30		FCEEMM
C=C(Cl)C[C@@H]([N-]S(=O)(=O)CCn1nc(C)oc1=O)C(=O)OCC	ZINC001193573731	852449712	/nfs/dbraw/zinc/44/97/12/852449712.db2.gz	MLCLNDCNFXOODP-SNVBAGLBSA-N	-1	1	367.811	0.138	10	30		FCEEMM
C=C(Cl)C[C@H]([N-]S(=O)(=O)CCn1nc(C)oc1=O)C(=O)OCC	ZINC001193573725	852449938	/nfs/dbraw/zinc/44/99/38/852449938.db2.gz	MLCLNDCNFXOODP-JTQLQIEISA-N	-1	1	367.811	0.138	10	30		FCEEMM
C=CCNS(=O)(=O)c1ccc(CC(=O)[N-]O[C@H](CO)C(C)C)s1	ZINC001298377748	866109462	/nfs/dbraw/zinc/10/94/62/866109462.db2.gz	QWUNDNJSELSYOX-GFCCVEGCSA-N	-1	1	362.473	0.820	10	30		FCEEMM
CCN1CN(C(=O)Nc2ccc(OC)c([N-]S(C)(=O)=O)c2)CC1=O	ZINC000331188146	489183564	/nfs/dbraw/zinc/18/35/64/489183564.db2.gz	VMDVLDJHDINDRK-UHFFFAOYSA-N	-1	1	356.404	0.734	10	30		FCEEMM
C[C@@H]1CN(S(=O)(=O)CCCS(=O)(=O)[N-]c2ccc(C#N)cn2)[C@H]1C	ZINC000349486119	489297434	/nfs/dbraw/zinc/29/74/34/489297434.db2.gz	VPWPZMAZZNNSSK-NEPJUHHUSA-N	-1	1	372.472	0.755	10	30		FCEEMM
Cn1ccnc1CN1CCC[C@@H]([N-]S(=O)(=O)c2ccc(C#N)o2)C1=O	ZINC000557834483	491399819	/nfs/dbraw/zinc/39/98/19/491399819.db2.gz	SIPPSOZGBIIGKC-GFCCVEGCSA-N	-1	1	363.399	0.354	10	30		FCEEMM
N#C[C@H](CO)NC(=O)C[N-]S(=O)(=O)c1c(Cl)cccc1Cl	ZINC000597749537	492063610	/nfs/dbraw/zinc/06/36/10/492063610.db2.gz	KRHCWKPLFSMERV-SSDOTTSWSA-N	-1	1	352.199	0.272	10	30		FCEEMM
C=C(C)C[C@H](NC(C)=O)C(=O)Nc1cc(S(=O)(=O)NC)ccc1[O-]	ZINC000615053842	492070639	/nfs/dbraw/zinc/07/06/39/492070639.db2.gz	KEPULIQYZJOSSQ-ZDUSSCGKSA-N	-1	1	355.416	0.710	10	30		FCEEMM
CS(=O)(=O)c1n[n-]c(NC(=O)[C@H]2CCCN2c2ccc(C#N)cc2)n1	ZINC000609599533	492215590	/nfs/dbraw/zinc/21/55/90/492215590.db2.gz	GQNFROCDHNILCF-GFCCVEGCSA-N	-1	1	360.399	0.687	10	30		FCEEMM
CS(=O)(=O)c1nnc(NC(=O)[C@H]2CCCN2c2ccc(C#N)cc2)[n-]1	ZINC000609599533	492215593	/nfs/dbraw/zinc/21/55/93/492215593.db2.gz	GQNFROCDHNILCF-GFCCVEGCSA-N	-1	1	360.399	0.687	10	30		FCEEMM
N#Cc1cc(Br)ccc1N1CC(C(=O)NCc2nn[n-]n2)C1	ZINC000592761685	546956351	/nfs/dbraw/zinc/95/63/51/546956351.db2.gz	AAOJCEXUZWLACH-UHFFFAOYSA-N	-1	1	362.191	0.586	10	30		FCEEMM
C=C(C)CO[N-]C(=O)[C@H]1CS(=O)(=O)CC12CN(C(=O)OC(C)(C)C)C2	ZINC000855026596	671624055	/nfs/dbraw/zinc/62/40/55/671624055.db2.gz	JUWVRJPINYIWDG-GFCCVEGCSA-N	-1	1	374.459	0.892	10	30		FCEEMM
C=CCn1nc(C)c(-c2cc(C(=O)[N-]n3ccc(=O)[nH]c3=O)n[nH]2)c1C	ZINC001168869632	1199037445	/nfs/dbraw/zinc/03/74/45/1199037445.db2.gz	SDGQODJKURIAAL-UHFFFAOYSA-N	-1	1	355.358	0.722	10	30		FCEEMM
O=S1(=O)[N-]/C(=N/[C@H]2CCN(c3ccc4nncn4n3)C2)c2ccccc21	ZINC001118863896	1221837001	/nfs/dbraw/zinc/83/70/01/1221837001.db2.gz	FWHKMDCIFNFXIO-NSHDSACASA-N	-1	1	369.410	0.442	10	30		FCEEMM
C=CCCC(=O)N[C@H]1C[C@H]2CC[C@@H]1N2C(=O)CCn1cc[n-]c(=O)c1=O	ZINC001282613779	1261551346	/nfs/dbraw/zinc/55/13/46/1261551346.db2.gz	LOHOONJATSNVSY-RDBSUJKOSA-N	-1	1	360.414	0.141	10	30		FCEEMM
C=CCCCC(=O)N[C@H]1CCN(C(=O)c2[nH]c(=O)[n-]c(=O)c2OC)[C@@H]1C	ZINC001290710753	1262500221	/nfs/dbraw/zinc/50/02/21/1262500221.db2.gz	KJUJDFJXZSYPAR-MNOVXSKESA-N	-1	1	364.402	0.972	10	30		FCEEMM
Cc1nc(C(C)C)[n-]c(=O)c1C(=O)N1C[C@@H](O)[C@H](NC(=O)[C@H](C)C#N)C1	ZINC001513046942	1264887190	/nfs/dbraw/zinc/88/71/90/1264887190.db2.gz	GMJGVJKDKBPUPJ-YUSALJHKSA-N	-1	1	361.402	0.075	10	30		FCEEMM
C=CCCO[C@@H](C)C(=O)N1C[C@@H](NC(=O)c2ncccc2[O-])[C@H](OC)C1	ZINC001513366657	1265068876	/nfs/dbraw/zinc/06/88/76/1265068876.db2.gz	WLAQRUUWKIAEKQ-GZBFAFLISA-N	-1	1	363.414	0.724	10	30		FCEEMM
C=C[C@@H]1OCC[C@H]1NC(=O)CCc1c(C)nc(N2CCOCC2)[n-]c1=O	ZINC001544784850	1267592244	/nfs/dbraw/zinc/59/22/44/1267592244.db2.gz	LVOCPNMVYIMQHV-CABCVRRESA-N	-1	1	362.430	0.720	10	30		FCEEMM
C=CCn1c(Cc2nnn[n-]2)nnc1N1C[C@H](C)O[C@](C)(C(F)F)C1	ZINC001338931640	1268124188	/nfs/dbraw/zinc/12/41/88/1268124188.db2.gz	SUKUXSQVGLNUIK-XPTSAGLGSA-N	-1	1	354.365	0.817	10	30		FCEEMM
C=CCn1c(Cc2nn[n-]n2)nnc1N1C[C@H](C)O[C@](C)(C(F)F)C1	ZINC001338931640	1268124190	/nfs/dbraw/zinc/12/41/90/1268124190.db2.gz	SUKUXSQVGLNUIK-XPTSAGLGSA-N	-1	1	354.365	0.817	10	30		FCEEMM
C=CCn1c(Cc2nnn[n-]2)nnc1N1CCO[C@@](C)(C(F)(F)F)C1	ZINC001339571232	1268271897	/nfs/dbraw/zinc/27/18/97/1268271897.db2.gz	XCDWCIMCISCGLL-GFCCVEGCSA-N	-1	1	358.328	0.726	10	30		FCEEMM
C=CCn1c(Cc2nn[n-]n2)nnc1N1CCO[C@@](C)(C(F)(F)F)C1	ZINC001339571232	1268271902	/nfs/dbraw/zinc/27/19/02/1268271902.db2.gz	XCDWCIMCISCGLL-GFCCVEGCSA-N	-1	1	358.328	0.726	10	30		FCEEMM
C=CCn1c(-c2noc(=O)[n-]2)nnc1N1CCCN(CC(F)(F)F)CC1	ZINC001340155198	1268453159	/nfs/dbraw/zinc/45/31/59/1268453159.db2.gz	WORYCJNXHFYOOV-UHFFFAOYSA-N	-1	1	373.339	0.882	10	30		FCEEMM
O=C(CC#Cc1ccccc1)N[C@@H]1CN(C(=O)c2ncccc2[O-])C[C@H]1O	ZINC001341475557	1269020913	/nfs/dbraw/zinc/02/09/13/1269020913.db2.gz	YFZDTUXMXRFOTC-NVXWUHKLSA-N	-1	1	365.389	0.531	10	30		FCEEMM
C=CCn1c(Cc2nnn[n-]2)nnc1N1CCN(CC(F)F)[C@@H](CC)C1	ZINC001342107800	1269351301	/nfs/dbraw/zinc/35/13/01/1269351301.db2.gz	SNIDINPKNNMJEY-NSHDSACASA-N	-1	1	367.408	0.734	10	30		FCEEMM
C=CCn1c(Cc2nn[n-]n2)nnc1N1CCN(CC(F)F)[C@@H](CC)C1	ZINC001342107800	1269351307	/nfs/dbraw/zinc/35/13/07/1269351307.db2.gz	SNIDINPKNNMJEY-NSHDSACASA-N	-1	1	367.408	0.734	10	30		FCEEMM
CC(C)(C)OC(=O)N1C[C@@H](C#N)C2(CC(C(=O)NCc3nn[n-]n3)C2)C1	ZINC001565583893	1269479626	/nfs/dbraw/zinc/47/96/26/1269479626.db2.gz	BYHBPXBFPZKIBP-NOEPWBJOSA-N	-1	1	361.406	0.603	10	30		FCEEMM
CC(C)C#CC(=O)N[C@@H]1CCCC[C@H]1NC(=O)c1cc(=O)n2[n-]cnc2n1	ZINC001344096941	1270095947	/nfs/dbraw/zinc/09/59/47/1270095947.db2.gz	YGAYDFSRDGTQJC-CHWSQXEVSA-N	-1	1	370.413	0.234	10	30		FCEEMM
C#CC[C@H](COC)NC(=O)N1CCC(c2nc(C(=O)OCC)n[n-]2)CC1	ZINC001637390833	1282589859	/nfs/dbraw/zinc/58/98/59/1282589859.db2.gz	ZJJRDNIKRWVKIG-CYBMUJFWSA-N	-1	1	363.418	0.909	10	30		FCEEMM
C=CCCCC(=O)N[C@@H]1CN(C(=O)c2cnc(C3CC3)[n-]c2=O)C[C@H]1O	ZINC001682621085	1283724301	/nfs/dbraw/zinc/72/43/01/1283724301.db2.gz	BXMKZKALBRFUIC-ZIAGYGMSSA-N	-1	1	360.414	0.717	10	30		FCEEMM
C=CC(C)(C)CCCNC(=O)c1ccc(S(=O)(=O)[N-]CC(N)=O)o1	ZINC001594754773	1286232945	/nfs/dbraw/zinc/23/29/45/1286232945.db2.gz	ZTLSUUGSKXCTMS-UHFFFAOYSA-N	-1	1	357.432	0.765	10	30		FCEEMM
C=CCN1C(=O)c2ccc(C(=O)N[C@H](COC)c3nn[n-]n3)cc2C1=O	ZINC001595889676	1286268669	/nfs/dbraw/zinc/26/86/69/1286268669.db2.gz	VZPFLMOBFDQHEX-GFCCVEGCSA-N	-1	1	356.342	0.099	10	30		FCEEMM
C=CCCO[C@@H](C)C(=O)N[C@H]1CCN(Cc2nc(=O)n(C)[n-]2)[C@@H]1CC	ZINC001707187879	1286492522	/nfs/dbraw/zinc/49/25/22/1286492522.db2.gz	BWAVOMWXOYELBB-MELADBBJSA-N	-1	1	351.451	0.559	10	30		FCEEMM
C=CCCCC(=O)N1C[C@@H](C)[C@H](NC(=O)c2[nH]c(=O)[n-]c(=O)c2OC)C1	ZINC001702268660	1289935422	/nfs/dbraw/zinc/93/54/22/1289935422.db2.gz	NKVHUDNKYGGVSP-GHMZBOCLSA-N	-1	1	364.402	0.829	10	30		FCEEMM
C=CCn1cc(C[N-]S(=O)(=O)c2ccc(OC)cc2[N+](=O)[O-])nn1	ZINC001622264529	1290114869	/nfs/dbraw/zinc/11/48/69/1290114869.db2.gz	AZKKIOFIDGFXDF-UHFFFAOYSA-N	-1	1	353.360	0.859	10	30		FCEEMM
N#Cc1cn(C2CN(C(=O)c3c4[nH]cnc4ccc3F)C2)c(=O)[n-]c1=O	ZINC001653763486	1291367964	/nfs/dbraw/zinc/36/79/64/1291367964.db2.gz	VNEAQXPLTVLIMM-UHFFFAOYSA-N	-1	1	354.301	0.533	10	30		FCEEMM
CC#CCS(=O)(=O)c1cccc(C(=O)NC2(c3nn[n-]n3)CCC2)c1	ZINC001176724232	850799910	/nfs/dbraw/zinc/79/99/10/850799910.db2.gz	ASBDDPWPHMZOPH-UHFFFAOYSA-N	-1	1	359.411	0.806	10	30		FCEEMM
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NC1(c2nn[n-]n2)CC1	ZINC000470973243	250083497	/nfs/dbraw/zinc/08/34/97/250083497.db2.gz	CELQHKVTPZPPGZ-UHFFFAOYSA-N	-1	1	351.374	0.469	10	30		FCEEMM
C[C@@H]1CN(S(=O)(=O)CCCS(=O)(=O)[N-]c2cc(C#N)ccn2)[C@@H]1C	ZINC000349478172	489295796	/nfs/dbraw/zinc/29/57/96/489295796.db2.gz	JOLBUJQLCPHLBG-VXGBXAGGSA-N	-1	1	372.472	0.755	10	30		FCEEMM
C#CCNS(=O)(=O)c1cccc(C(=O)N2CCC[C@H](c3nn[n-]n3)C2)c1	ZINC000372727973	489630210	/nfs/dbraw/zinc/63/02/10/489630210.db2.gz	HADCDRRSVDLUAL-ZDUSSCGKSA-N	-1	1	374.426	0.131	10	30		FCEEMM
COc1cc(C#N)ccc1S(=O)(=O)N[C@H](CN1CCCCC1)C(=O)[O-]	ZINC000548550015	490504201	/nfs/dbraw/zinc/50/42/01/490504201.db2.gz	DKKOOOFLGIUBMH-CYBMUJFWSA-N	-1	1	367.427	0.784	10	30		FCEEMM
Cc1ncc(S(=O)(=O)N[C@@H](CN2CCCCC2)C(=O)[O-])cc1C#N	ZINC000517066998	490893955	/nfs/dbraw/zinc/89/39/55/490893955.db2.gz	LXWGXYBDDUSZAW-AWEZNQCLSA-N	-1	1	352.416	0.479	10	30		FCEEMM
C[C@H]1C[C@H]([N-]S(=O)(=O)CC2(C#N)CCCC2)C(=O)N1c1cnn(C)c1	ZINC000612676866	491943368	/nfs/dbraw/zinc/94/33/68/491943368.db2.gz	KJKGGEUUHACHFS-JSGCOSHPSA-N	-1	1	365.459	0.917	10	30		FCEEMM
N#CCC1CN(S(=O)(=O)CCCCS(=O)(=O)[N-]c2ccccn2)C1	ZINC000595967864	491966575	/nfs/dbraw/zinc/96/65/75/491966575.db2.gz	WYKNGPGVQLHCCM-UHFFFAOYSA-N	-1	1	372.472	0.779	10	30		FCEEMM
CNS(=O)(=O)c1ccc([O-])c(NC(=O)CC2(C#N)CCOCC2)c1	ZINC000597670534	492058110	/nfs/dbraw/zinc/05/81/10/492058110.db2.gz	WVUJKXWSUQTGDK-UHFFFAOYSA-N	-1	1	353.400	0.949	10	30		FCEEMM
C=CCCOCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1[O-]	ZINC000620167841	492297181	/nfs/dbraw/zinc/29/71/81/492297181.db2.gz	QKFHATKBKWQOJQ-UHFFFAOYSA-N	-1	1	370.427	0.944	10	30		FCEEMM
N#CC1(NS(=O)(=O)CCCS(=O)(=O)[N-][C@H]2CCCC2(F)F)CC1	ZINC000594640201	546813867	/nfs/dbraw/zinc/81/38/67/546813867.db2.gz	OCRXOWCSRFIAKD-JTQLQIEISA-N	-1	1	371.431	0.459	10	30		FCEEMM
C[C@H](C#N)N(C)S(=O)(=O)CCCS(=O)(=O)[N-][C@@H]1CCCC1(F)F	ZINC000594640228	546814483	/nfs/dbraw/zinc/81/44/83/546814483.db2.gz	UBNMQQWPAZKYPK-GHMZBOCLSA-N	-1	1	373.447	0.657	10	30		FCEEMM
COCCN1C(=O)C(=CN[C@H](C#N)c2ccc(F)cc2)C(=O)[N-]C1=S	ZINC000730984359	666802139	/nfs/dbraw/zinc/80/21/39/666802139.db2.gz	BXWPJNCIFIVRKQ-CNELAYHGSA-N	-1	1	362.386	0.754	10	30		FCEEMM
C[C@@H](C(=O)N1CCC(C[N-]C(=O)C(F)(F)F)CC1)n1cnc(C#N)n1	ZINC000799021966	669275955	/nfs/dbraw/zinc/27/59/55/669275955.db2.gz	WFBPYBMEDJNZOX-VIFPVBQESA-N	-1	1	358.324	0.628	10	30		FCEEMM
C=CCOC[C@@H]([N-]S(=O)(=O)c1cnn(C)c1C(F)(F)F)C(=O)OC	ZINC000867219885	670086672	/nfs/dbraw/zinc/08/66/72/670086672.db2.gz	CZLOYFDONFXNEP-MRVPVSSYSA-N	-1	1	371.337	0.461	10	30		FCEEMM
C=C(Cl)C[C@@H]([N-]S(=O)(=O)C[C@@H]1CN(C)CCO1)C(=O)OCC	ZINC000867590191	672343481	/nfs/dbraw/zinc/34/34/81/672343481.db2.gz	WZHOQWOSUPVKHQ-NWDGAFQWSA-N	-1	1	354.856	0.311	10	30		FCEEMM
C#CCNS(=O)(=O)c1cccc(C(=O)NC2(c3nn[n-]n3)CCCC2)c1	ZINC000735821547	1197890634	/nfs/dbraw/zinc/89/06/34/1197890634.db2.gz	MJSOCQJRLDLYHQ-UHFFFAOYSA-N	-1	1	374.426	0.311	10	30		FCEEMM
C#CCO[C@@H](C)C(=O)N1CC[C@@H]2CN(C(=O)c3ncccc3[O-])C[C@@H]2C1	ZINC001490038048	1209220451	/nfs/dbraw/zinc/22/04/51/1209220451.db2.gz	VRVYNQMXFSNGPM-ZNMIVQPWSA-N	-1	1	357.410	0.746	10	30		FCEEMM
CC(N=NC1=NCC(=O)[N-]1)[C@@H]1CN(C(=O)OCc2ccccc2)CCO1	ZINC000863175507	1209935420	/nfs/dbraw/zinc/93/54/20/1209935420.db2.gz	ILXWXSPYIOSJBE-AWEZNQCLSA-N	-1	1	359.386	0.475	10	30		FCEEMM
CC(N=NC1=NCC(=O)[N-]1)[C@H]1CN(C(=O)OCc2ccccc2)CCO1	ZINC000863175508	1209935544	/nfs/dbraw/zinc/93/55/44/1209935544.db2.gz	ILXWXSPYIOSJBE-CQSZACIVSA-N	-1	1	359.386	0.475	10	30		FCEEMM
COc1ccc(C(=O)[N-]C(=O)COC(=O)[C@@H](C)n2cnc(C#N)n2)cc1	ZINC000798745687	1221291020	/nfs/dbraw/zinc/29/10/20/1221291020.db2.gz	KSZFNYLEVGSVJZ-SNVBAGLBSA-N	-1	1	357.326	0.219	10	30		FCEEMM
C=C[C@@H]1OCC[C@H]1C(=O)N(C)CCNC(=O)c1cnc(C2CC2)[n-]c1=O	ZINC001296077591	1262789406	/nfs/dbraw/zinc/78/94/06/1262789406.db2.gz	CHYCUSXXMIODEP-OCCSQVGLSA-N	-1	1	360.414	0.839	10	30		FCEEMM
C#CCN1CCN(c2nnc(-c3c[n-][nH]c3=O)n2CCCOCC)CC1	ZINC001342370377	1269447679	/nfs/dbraw/zinc/44/76/79/1269447679.db2.gz	HEAHZNIZCJMNAU-UHFFFAOYSA-N	-1	1	359.434	0.556	10	30		FCEEMM
CC(C)C#CC(=O)NC[C@H]1CC[C@@H](NC(=O)c2cc(=O)n3[n-]cnc3n2)C1	ZINC001344270207	1270124724	/nfs/dbraw/zinc/12/47/24/1270124724.db2.gz	QKZWAXZWCDMJCA-QWHCGFSZSA-N	-1	1	370.413	0.092	10	30		FCEEMM
C=CCn1nc(C)c(-c2cc(C(=O)[N-]N3CC(=O)N(C)C3=O)n[nH]2)c1C	ZINC001631986080	1282146778	/nfs/dbraw/zinc/14/67/78/1282146778.db2.gz	KFUROAIKKWYVMB-UHFFFAOYSA-N	-1	1	357.374	0.615	10	30		FCEEMM
C=C(C)[C@H](CC(=O)N[C@@H]1CN(C(=O)c2ncccc2[O-])C[C@@H]1O)OCC	ZINC001683503237	1284010449	/nfs/dbraw/zinc/01/04/49/1284010449.db2.gz	IPJLYIFFMGNYHI-SNPRPXQTSA-N	-1	1	363.414	0.460	10	30		FCEEMM
C=C(C)CCC(=O)N1C[C@@H](C)[C@H](NC(=O)c2[nH]c(=O)[n-]c(=O)c2OC)C1	ZINC001719189074	1287847850	/nfs/dbraw/zinc/84/78/50/1287847850.db2.gz	QXEOSKMAMAGJNW-GHMZBOCLSA-N	-1	1	364.402	0.829	10	30		FCEEMM
C=CCCC(=O)NC[C@H]1CC[C@@H](NC(=O)c2cc(=O)n3[n-]cnc3n2)C1	ZINC001719438344	1288116300	/nfs/dbraw/zinc/11/63/00/1288116300.db2.gz	GTCUTOAFLWIZNM-NWDGAFQWSA-N	-1	1	358.402	0.399	10	30		FCEEMM
C=C(C)[C@H](CC(=O)N[C@@H]1CN(C(=O)c2ncccc2[O-])C[C@H]1O)OCC	ZINC001735752604	1288849647	/nfs/dbraw/zinc/84/96/47/1288849647.db2.gz	IPJLYIFFMGNYHI-YUELXQCFSA-N	-1	1	363.414	0.460	10	30		FCEEMM
C=C(C)C[C@H]([N-]S(=O)(=O)c1n[nH]c(C)c1C(=O)OC)C(=O)OCC	ZINC001622506074	1290140640	/nfs/dbraw/zinc/14/06/40/1290140640.db2.gz	AICVXHSKWNYOAW-JTQLQIEISA-N	-1	1	359.404	0.681	10	30		FCEEMM
C#C[C@H](NC(=O)c1ccc(S(=O)(=O)[N-]CC(N)=O)o1)c1ccccc1	ZINC001643570843	1290905282	/nfs/dbraw/zinc/90/52/82/1290905282.db2.gz	OKQKJAQSSZYYTD-LBPRGKRZSA-N	-1	1	361.379	0.148	10	30		FCEEMM
COc1cnc([C@@H]2CCCN2CC(=O)N(CCC#N)CCC#N)[n-]c1=O	ZINC001655019608	1291449710	/nfs/dbraw/zinc/44/97/10/1291449710.db2.gz	CNUHVPMBEQASEU-ZDUSSCGKSA-N	-1	1	358.402	0.984	10	30		FCEEMM
C#CCn1ccc(CN(CC)S(=O)(=O)c2cc(C(=O)OC)n[n-]2)n1	ZINC001189897052	851837529	/nfs/dbraw/zinc/83/75/29/851837529.db2.gz	PVMZQPLVOMETRD-UHFFFAOYSA-N	-1	1	351.388	0.237	10	30		FCEEMM
C#CCn1ccc(CN(CC)S(=O)(=O)c2cc(C(=O)OC)[n-]n2)n1	ZINC001189897052	851837536	/nfs/dbraw/zinc/83/75/36/851837536.db2.gz	PVMZQPLVOMETRD-UHFFFAOYSA-N	-1	1	351.388	0.237	10	30		FCEEMM
C#CCO[N-]C(=O)C[C@@H]1CS(=O)(=O)[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]12	ZINC001300674015	866232451	/nfs/dbraw/zinc/23/24/51/866232451.db2.gz	FPWVCZPANZXUIJ-FRRDWIJNSA-N	-1	1	372.443	0.338	10	30		FCEEMM
C#C[C@@H](NC(=O)C(=O)NCCc1c(F)cc([O-])cc1F)[C@H]1CCCO1	ZINC000930466631	674029438	/nfs/dbraw/zinc/02/94/38/674029438.db2.gz	KUINCGHUNVZWJA-HUUCEWRRSA-N	-1	1	352.337	0.626	10	30		FCEEMM
CS(=O)(=O)c1cccnc1C[N-]S(=O)(=O)c1cncc(C#N)c1	ZINC000570129419	491218417	/nfs/dbraw/zinc/21/84/17/491218417.db2.gz	AEBYUBJQUYNVIH-UHFFFAOYSA-N	-1	1	352.397	0.230	10	30		FCEEMM
CC[C@@H]1CCN1S(=O)(=O)CCCS(=O)(=O)[N-]c1ccc(C#N)cn1	ZINC000349480035	489296035	/nfs/dbraw/zinc/29/60/35/489296035.db2.gz	MIZKOEWLVXSKLN-CYBMUJFWSA-N	-1	1	372.472	0.899	10	30		FCEEMM
N#Cc1cc(F)c(S(=O)(=O)N[C@@H](C[C@@H]2CCOC2)C(=O)[O-])c(F)c1	ZINC000548534226	490499581	/nfs/dbraw/zinc/49/95/81/490499581.db2.gz	KVXHYYUEXIWJBQ-UFBFGSQYSA-N	-1	1	360.338	0.995	10	30		FCEEMM
Cn1cc([C@@H](NS(=O)(=O)c2c(F)cc(C#N)cc2F)C(=O)[O-])cn1	ZINC000548537621	490500498	/nfs/dbraw/zinc/50/04/98/490500498.db2.gz	FENIPKMMWINGDH-LLVKDONJSA-N	-1	1	356.310	0.674	10	30		FCEEMM
CCN(C)[C@H](C(=O)N1CC(n2cc(C#N)c(=O)[n-]c2=O)C1)c1ccccc1	ZINC000530270591	490896553	/nfs/dbraw/zinc/89/65/53/490896553.db2.gz	OURGBGHTIJDPLV-INIZCTEOSA-N	-1	1	367.409	0.897	10	30		FCEEMM
COC(=O)[C@@H]([N-]S(=O)(=O)c1ccc(C#N)cc1OC)c1ccnn1C	ZINC000592090591	491831658	/nfs/dbraw/zinc/83/16/58/491831658.db2.gz	CRRFXMKDUBHACC-AWEZNQCLSA-N	-1	1	364.383	0.493	10	30		FCEEMM
C[C@@H]1C[C@H]1NS(=O)(=O)CCCCS(=O)(=O)[N-]c1cccc(C#N)n1	ZINC000600768983	491881263	/nfs/dbraw/zinc/88/12/63/491881263.db2.gz	NAYGHQPAHRFBJJ-DGCLKSJQSA-N	-1	1	372.472	0.803	10	30		FCEEMM
COC(=O)CC1(NC(=O)c2cc([O-])cc(C#N)c2)CCS(=O)(=O)CC1	ZINC000615302318	492085316	/nfs/dbraw/zinc/08/53/16/492085316.db2.gz	PASIFCPHJPGTKY-UHFFFAOYSA-N	-1	1	366.395	0.504	10	30		FCEEMM
C=CCOCCCNC(=O)CCc1c(C)nc(N2CCOCC2)[n-]c1=O	ZINC000618515582	492230388	/nfs/dbraw/zinc/23/03/88/492230388.db2.gz	XFKQRCLNADUGNT-UHFFFAOYSA-N	-1	1	364.446	0.969	10	30		FCEEMM
CSc1[n-]c(=O)c(C(=O)N2CCN(C(C)(C)CO)CC2)cc1C#N	ZINC000611515607	492289400	/nfs/dbraw/zinc/28/94/00/492289400.db2.gz	GZXWPFRWPMMZCM-UHFFFAOYSA-N	-1	1	350.444	0.909	10	30		FCEEMM
COc1cc(CN=Nc2n[n-]c(SCC(N)=O)n2)c([N+](=O)[O-])cc1O	ZINC000020227997	521996325	/nfs/dbraw/zinc/99/63/25/521996325.db2.gz	DYYKQZKPZDZKCA-LNKIKWGQSA-N	-1	1	367.347	0.451	10	30		FCEEMM
CCO[C@@H]1C[C@@]([N-]S(=O)(=O)N(CC)CCC#N)(C(=O)OC)C1(C)C	ZINC000410423230	527883402	/nfs/dbraw/zinc/88/34/02/527883402.db2.gz	ZXLHGFDVXLZXEM-IUODEOHRSA-N	-1	1	361.464	0.803	10	30		FCEEMM
COC(=O)[C@H]([N-]S(=O)(=O)Cc1ccc(F)cc1C#N)c1ccnn1C	ZINC000592094252	546944653	/nfs/dbraw/zinc/94/46/53/546944653.db2.gz	CYMNXKKHYBOKEJ-CQSZACIVSA-N	-1	1	366.374	0.765	10	30		FCEEMM
C#CCC[N-]S(=O)(=O)c1c(OC)nn2cc(Br)cnc12	ZINC000914111389	666697432	/nfs/dbraw/zinc/69/74/32/666697432.db2.gz	ZANGSBHGACRQJS-UHFFFAOYSA-N	-1	1	359.205	0.802	10	30		FCEEMM
COCCOc1cc2c(cc1C=Nn1c(=O)cn[n-]c1=S)OCO2	ZINC000766475332	668030224	/nfs/dbraw/zinc/03/02/24/668030224.db2.gz	SMPUKMFHFWDCJQ-UHFFFAOYSA-N	-1	1	350.356	0.563	10	30		FCEEMM
C#CCN(Cc1ccc([N+](=O)[O-])c(OC)c1[O-])[C@H]1CCS(=O)(=O)C1	ZINC000774847787	668177666	/nfs/dbraw/zinc/17/76/66/668177666.db2.gz	ZGUJUGXLSZSDRN-LBPRGKRZSA-N	-1	1	354.384	0.931	10	30		FCEEMM
C=CCn1cc(C[N-]S(=O)(=O)c2cn(C)nc2Br)nn1	ZINC000867428334	671124074	/nfs/dbraw/zinc/12/40/74/671124074.db2.gz	HIIXLGFUARWUKV-UHFFFAOYSA-N	-1	1	361.225	0.439	10	30		FCEEMM
C#CC[C@@H]([N-]S(=O)(=O)C[C@@H](Cc1ccc(F)cc1)OC)C(=O)OC	ZINC000859184685	671798679	/nfs/dbraw/zinc/79/86/79/671798679.db2.gz	OVTSAEAIPPBDHV-HUUCEWRRSA-N	-1	1	357.403	0.868	10	30		FCEEMM
C=C(Cl)C[C@@H]([N-]S(=O)(=O)[C@@H]1CC(=O)N(CC)C1)C(=O)OCC	ZINC000867588620	672342887	/nfs/dbraw/zinc/34/28/87/672342887.db2.gz	GFQPWUKPAMHVHM-GHMZBOCLSA-N	-1	1	352.840	0.601	10	30		FCEEMM
C=C(Cl)C[C@@H]([N-]S(=O)(=O)[C@H]1CC(=O)N(C2CC2)C1)C(=O)OCC	ZINC000867590403	672343767	/nfs/dbraw/zinc/34/37/67/672343767.db2.gz	ZOLXCGKPDUNFML-NWDGAFQWSA-N	-1	1	364.851	0.743	10	30		FCEEMM
C#CCO[C@H](C)C(=O)N1C[C@@H]2CCC[C@]2(NC(=O)c2ncccc2[O-])C1	ZINC001719947737	1191228823	/nfs/dbraw/zinc/22/88/23/1191228823.db2.gz	ZNEHPAXOILXPQD-TYILLQQXSA-N	-1	1	357.410	0.936	10	30		FCEEMM
N#C[C@@]1(c2ccccn2)CCCN(C(=O)CCn2cc[n-]c(=O)c2=O)C1	ZINC000855308036	1209664636	/nfs/dbraw/zinc/66/46/36/1209664636.db2.gz	UPQWZGOEKLTCSU-SFHVURJKSA-N	-1	1	353.382	0.406	10	30		FCEEMM
C#Cc1cccc(NC(=O)CNC(=O)CNC(=O)c2ncccc2[O-])c1	ZINC001141948848	1222799803	/nfs/dbraw/zinc/79/98/03/1222799803.db2.gz	DCZPYQICNCRISU-UHFFFAOYSA-N	-1	1	352.350	0.253	10	30		FCEEMM
O=C1N=C(N=NC2CCCC[C@H](N3C(=O)c4ccccc4C3=O)C2)[N-]C1=O	ZINC000765591451	1245302593	/nfs/dbraw/zinc/30/25/93/1245302593.db2.gz	MPJOEURUFNCPIJ-NSHDSACASA-N	-1	1	367.365	0.573	10	30		FCEEMM
C#CC[C@H]1CCCN(C(=O)C(=O)N2CC[C@](C)([N-]C(=O)C(F)(F)F)C2)C1	ZINC001330494744	1266040403	/nfs/dbraw/zinc/04/04/03/1266040403.db2.gz	BTGUXEUOZUFUJD-LRDDRELGSA-N	-1	1	373.375	0.918	10	30		FCEEMM
C=CCCC(=O)NC[C@H]1CC[C@@H](NC(=O)CCn2cc[n-]c(=O)c2=O)C1	ZINC001290106999	1262381256	/nfs/dbraw/zinc/38/12/56/1262381256.db2.gz	YWOVQPBNNTUJPI-UONOGXRCSA-N	-1	1	362.430	0.294	10	30		FCEEMM
C#CCCCC(=O)N[C@@H]1C[C@H]2CC[C@@H]1N2C(=O)c1cc(=O)n2[n-]cnc2n1	ZINC001292081635	1262641918	/nfs/dbraw/zinc/64/19/18/1262641918.db2.gz	RPEFLANNAOTXND-BZPMIXESSA-N	-1	1	368.397	0.083	10	30		FCEEMM
C#C[C@H]1COCCN1C(=O)C(=O)N1CCC(C(=O)c2ccc([O-])cc2)CC1	ZINC001325978173	1265036537	/nfs/dbraw/zinc/03/65/37/1265036537.db2.gz	GALRHJPTWBQHDF-INIZCTEOSA-N	-1	1	370.405	0.674	10	30		FCEEMM
C=C(C)Cn1c(-c2nnn[n-]2)nnc1N1CCN(CC(F)(F)F)CC1	ZINC001523796599	1266662851	/nfs/dbraw/zinc/66/28/51/1266662851.db2.gz	LQLHYSZBDGVQQS-UHFFFAOYSA-N	-1	1	357.344	0.719	10	30		FCEEMM
C=C(C)Cn1c(-c2nn[n-]n2)nnc1N1CCN(CC(F)(F)F)CC1	ZINC001523796599	1266662865	/nfs/dbraw/zinc/66/28/65/1266662865.db2.gz	LQLHYSZBDGVQQS-UHFFFAOYSA-N	-1	1	357.344	0.719	10	30		FCEEMM
C=CCn1c(-c2nnn[n-]2)nnc1N1CCN(CC(F)F)[C@H](CC)C1	ZINC001340729970	1268636694	/nfs/dbraw/zinc/63/66/94/1268636694.db2.gz	VNFIZDNMYLWYMS-SNVBAGLBSA-N	-1	1	353.381	0.810	10	30		FCEEMM
C=CCn1c(-c2nn[n-]n2)nnc1N1CCN(CC(F)F)[C@H](CC)C1	ZINC001340729970	1268636698	/nfs/dbraw/zinc/63/66/98/1268636698.db2.gz	VNFIZDNMYLWYMS-SNVBAGLBSA-N	-1	1	353.381	0.810	10	30		FCEEMM
C#CCN(Cc1ccc(F)cc1)c1nnc(-c2nnn[n-]2)n1CCOC	ZINC001341601014	1269103065	/nfs/dbraw/zinc/10/30/65/1269103065.db2.gz	DZLQMSZRFULFFQ-UHFFFAOYSA-N	-1	1	356.365	0.884	10	30		FCEEMM
C#CCN(Cc1ccc(F)cc1)c1nnc(-c2nn[n-]n2)n1CCOC	ZINC001341601014	1269103074	/nfs/dbraw/zinc/10/30/74/1269103074.db2.gz	DZLQMSZRFULFFQ-UHFFFAOYSA-N	-1	1	356.365	0.884	10	30		FCEEMM
C=CCn1c(-c2nnn[n-]2)nnc1N1CCCN(CC(F)(F)F)CC1	ZINC001342414583	1269463596	/nfs/dbraw/zinc/46/35/96/1269463596.db2.gz	MYXBDMBTMOUCHM-UHFFFAOYSA-N	-1	1	357.344	0.719	10	30		FCEEMM
C=CCn1c(-c2nn[n-]n2)nnc1N1CCCN(CC(F)(F)F)CC1	ZINC001342414583	1269463600	/nfs/dbraw/zinc/46/36/00/1269463600.db2.gz	MYXBDMBTMOUCHM-UHFFFAOYSA-N	-1	1	357.344	0.719	10	30		FCEEMM
C#CCNS(=O)(=O)c1ccc(C(=O)N2CCC(c3nn[n-]n3)CC2)cc1	ZINC001636174774	1282467480	/nfs/dbraw/zinc/46/74/80/1282467480.db2.gz	SSIVXXHKODPHOC-UHFFFAOYSA-N	-1	1	374.426	0.131	10	30		FCEEMM
N#Cc1ccc([C@H]2CN(C(=O)CCn3cc[n-]c(=O)c3=O)CCO2)cc1	ZINC001636289440	1282479500	/nfs/dbraw/zinc/47/95/00/1282479500.db2.gz	ROZXOUVDSKYNFB-OAHLLOKOSA-N	-1	1	354.366	0.398	10	30		FCEEMM
C[N-]S(=O)(=O)c1ccc(C(=O)N2CCc3c(C#N)c(N)sc3C2)o1	ZINC001636719540	1282531367	/nfs/dbraw/zinc/53/13/67/1282531367.db2.gz	FGPMKFGBAGRTIR-UHFFFAOYSA-N	-1	1	366.424	0.902	10	30		FCEEMM
C#CC[C@@H](COC)NC(=O)N1CCC(c2nc(C(=O)OCC)n[n-]2)CC1	ZINC001637390834	1282591121	/nfs/dbraw/zinc/59/11/21/1282591121.db2.gz	ZJJRDNIKRWVKIG-ZDUSSCGKSA-N	-1	1	363.418	0.909	10	30		FCEEMM
C=CC(C)(C)C(=O)N[C@@H]1CN(C(=O)c2[nH]c(=O)[n-]c(=O)c2OC)C[C@H]1C	ZINC001735842452	1288946050	/nfs/dbraw/zinc/94/60/50/1288946050.db2.gz	YALPCONWWGNTTM-NXEZZACHSA-N	-1	1	364.402	0.685	10	30		FCEEMM
C[C@]1(C2CCN(Cc3cc(=O)n4[n-]cc(C#N)c4n3)CC2)NC(=O)NC1=O	ZINC001653525787	1291351804	/nfs/dbraw/zinc/35/18/04/1291351804.db2.gz	JTUHDYWJIKCQIO-QGZVFWFLSA-N	-1	1	369.385	0.117	10	30		FCEEMM
C=CCn1cc(C[N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2OC)nn1	ZINC001669875469	1292009288	/nfs/dbraw/zinc/00/92/88/1292009288.db2.gz	XXJJBYBWRBELTQ-UHFFFAOYSA-N	-1	1	353.360	0.859	10	30		FCEEMM
C#CC[C@@H]([N-]S(=O)(=O)N1CCC[C@H]1C(=O)OC(C)(C)C)C(=O)OC	ZINC001191199959	852027136	/nfs/dbraw/zinc/02/71/36/852027136.db2.gz	CPAKDRBWNPFHSP-NEPJUHHUSA-N	-1	1	360.432	0.192	10	30		FCEEMM
C=CCCC[C@@H]([N-]S(=O)(=O)c1n[nH]cc1C(=O)OCC)C(=O)OC	ZINC001213735367	854743060	/nfs/dbraw/zinc/74/30/60/854743060.db2.gz	SYLHCNWAKVCGRP-LLVKDONJSA-N	-1	1	359.404	0.763	10	30		FCEEMM
C=CCn1c(Cc2nnn[n-]2)nnc1N1CCO[C@@H](CC(F)(F)F)C1	ZINC001351668786	866938603	/nfs/dbraw/zinc/93/86/03/866938603.db2.gz	JHURFBMQEIROHU-VIFPVBQESA-N	-1	1	358.328	0.726	10	30		FCEEMM
C=CCn1c(Cc2nn[n-]n2)nnc1N1CCO[C@@H](CC(F)(F)F)C1	ZINC001351668786	866938612	/nfs/dbraw/zinc/93/86/12/866938612.db2.gz	JHURFBMQEIROHU-VIFPVBQESA-N	-1	1	358.328	0.726	10	30		FCEEMM
C[C@@H]1CN(S(=O)(=O)CCCS(=O)(=O)[N-]c2cccc(C#N)n2)[C@@H]1C	ZINC000349484977	489297516	/nfs/dbraw/zinc/29/75/16/489297516.db2.gz	SVMVCZMHFAOVDU-VXGBXAGGSA-N	-1	1	372.472	0.755	10	30		FCEEMM
CCO[C@@H]1C[C@]([N-]S(=O)(=O)N(C)[C@H](C)CC#N)(C(=O)OC)C1(C)C	ZINC000509245770	490407227	/nfs/dbraw/zinc/40/72/27/490407227.db2.gz	DPSZIQWDPJGJDK-JMSVASOKSA-N	-1	1	361.464	0.802	10	30		FCEEMM
N#Cc1cc(F)c(S(=O)(=O)N[C@H](C[C@@H]2CCOC2)C(=O)[O-])c(F)c1	ZINC000548534225	490499559	/nfs/dbraw/zinc/49/95/59/490499559.db2.gz	KVXHYYUEXIWJBQ-QPUJVOFHSA-N	-1	1	360.338	0.995	10	30		FCEEMM
N#Cc1ccc(N2C[C@@H](C(=O)NC3(c4nn[n-]n4)CC3)CC2=O)cc1Cl	ZINC000450969216	490503413	/nfs/dbraw/zinc/50/34/13/490503413.db2.gz	ZFEKVAJBUMTAFZ-JTQLQIEISA-N	-1	1	371.788	0.883	10	30		FCEEMM
COC(=O)[C@H]([N-]S(=O)(=O)Cc1ccc(C#N)cc1F)c1ccnn1C	ZINC000592095374	491832048	/nfs/dbraw/zinc/83/20/48/491832048.db2.gz	ZXKFVGAFQZIORD-CQSZACIVSA-N	-1	1	366.374	0.765	10	30		FCEEMM
CCO[C@H]1C[C@@]([N-]S(=O)(=O)N(CC)CCC#N)(C(=O)OC)C1(C)C	ZINC000410423232	528122066	/nfs/dbraw/zinc/12/20/66/528122066.db2.gz	ZXLHGFDVXLZXEM-SWLSCSKDSA-N	-1	1	361.464	0.803	10	30		FCEEMM
N#CC1(NS(=O)(=O)CCCS(=O)(=O)[N-][C@@H]2CCCC2(F)F)CC1	ZINC000594640202	546814546	/nfs/dbraw/zinc/81/45/46/546814546.db2.gz	OCRXOWCSRFIAKD-SNVBAGLBSA-N	-1	1	371.431	0.459	10	30		FCEEMM
C#C[C@@H](C)[N-]S(=O)(=O)c1c(OC)nn2cc(Br)cnc12	ZINC000915041059	666817216	/nfs/dbraw/zinc/81/72/16/666817216.db2.gz	LGUZGAHMCZZYIV-SSDOTTSWSA-N	-1	1	359.205	0.800	10	30		FCEEMM
C#CCOCCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1[O-]	ZINC000756746471	667685981	/nfs/dbraw/zinc/68/59/81/667685981.db2.gz	WDWBBTROGVGNSF-UHFFFAOYSA-N	-1	1	368.411	0.392	10	30		FCEEMM
C#CCNC(=O)CN1CCN(C(=O)c2cc(Cl)c([O-])c(OC)c2)CC1	ZINC000785580537	668719660	/nfs/dbraw/zinc/71/96/60/668719660.db2.gz	SHSJKLRCHPUAFF-UHFFFAOYSA-N	-1	1	365.817	0.561	10	30		FCEEMM
Cn1[n-]cc2c(=NC(=O)C(=O)NCCOc3ccc(C#N)cc3)ccnc1-2	ZINC000806919011	1202788902	/nfs/dbraw/zinc/78/89/02/1202788902.db2.gz	IQBBQKWUYHTJPX-UHFFFAOYSA-N	-1	1	364.365	0.347	10	30		FCEEMM
C=C(C)[C@H](CC(=O)N[C@H]1CCN(Cc2nc(=O)n(C)[n-]2)[C@@H]1CC)OCC	ZINC001489117338	1208630493	/nfs/dbraw/zinc/63/04/93/1208630493.db2.gz	CWDYCNBVBIJELH-ZNMIVQPWSA-N	-1	1	365.478	0.949	10	30		FCEEMM
C#CCN1CCC(NC(=O)c2cc(=O)n(-c3nc(C)cc(C)n3)[n-]2)CC1	ZINC000928656312	1211608311	/nfs/dbraw/zinc/60/83/11/1211608311.db2.gz	RQMXUROEUMUYHF-UHFFFAOYSA-N	-1	1	354.414	0.400	10	30		FCEEMM
C=CCCCC(=O)N[C@@H]1C[C@H]2CC[C@@H]1N2C(=O)c1cc(=O)n2[n-]cnc2n1	ZINC001490857234	1212574166	/nfs/dbraw/zinc/57/41/66/1212574166.db2.gz	ZPUPFRZOJHORKR-BZPMIXESSA-N	-1	1	370.413	0.636	10	30		FCEEMM
C#CCCCC(=O)N[C@H]1CCN(C(=O)c2[nH]c(=O)[n-]c(=O)c2OC)[C@@H]1C	ZINC001282339724	1261417223	/nfs/dbraw/zinc/41/72/23/1261417223.db2.gz	TXVLOXNNCWFEJA-MNOVXSKESA-N	-1	1	362.386	0.419	10	30		FCEEMM
C=C(C)CCC(=O)N1CC[C@H](NC(=O)c2[nH]c(=O)[n-]c(=O)c2OC)[C@H]1C	ZINC001282368325	1261431484	/nfs/dbraw/zinc/43/14/84/1261431484.db2.gz	BTRNCYOPSXFTMI-MNOVXSKESA-N	-1	1	364.402	0.972	10	30		FCEEMM
C=C[C@@H]1OCC[C@H]1C(=O)NC[C@H](NCc1nc(=O)n(C)[n-]1)c1ccccc1	ZINC001317724410	1263520079	/nfs/dbraw/zinc/52/00/79/1263520079.db2.gz	LVAIZFHIJKSCTA-PMPSAXMXSA-N	-1	1	371.441	0.647	10	30		FCEEMM
C=C[C@@H]1OCC[C@H]1C(=O)N1CC[C@](O)(CNC(=O)c2ncccc2[O-])C1	ZINC001506812853	1264344237	/nfs/dbraw/zinc/34/42/37/1264344237.db2.gz	AZLAHYCNUYXJOD-IAISJRAMSA-N	-1	1	361.398	0.072	10	30		FCEEMM
C=CCCCC(=O)N1[C@@H]2CC[C@H]1[C@H](NC(=O)CCn1cc[n-]c(=O)c1=O)C2	ZINC001522304201	1266480259	/nfs/dbraw/zinc/48/02/59/1266480259.db2.gz	GPVCPANXTHPAIG-KFWWJZLASA-N	-1	1	374.441	0.531	10	30		FCEEMM
C=CCn1c(-c2nc(Cl)n[n-]2)nnc1N1C[C@@H]2CN(C(C)=O)C[C@@H]2C1	ZINC001339209644	1268185719	/nfs/dbraw/zinc/18/57/19/1268185719.db2.gz	CLFFSHVOOAKMLT-PHIMTYICSA-N	-1	1	362.825	0.817	10	30		FCEEMM
C=CCn1c(-c2nc(Cl)n[n-]2)nnc1N1CCN(C(C)=O)C[C@H]1C	ZINC001339212507	1268187399	/nfs/dbraw/zinc/18/73/99/1268187399.db2.gz	WUQHSWCRWHNOAS-SECBINFHSA-N	-1	1	350.814	0.960	10	30		FCEEMM
C=CCn1c(Cc2nnn[n-]2)nnc1N1CC[C@@](OC)(C(F)(F)F)C1	ZINC001339571028	1268271727	/nfs/dbraw/zinc/27/17/27/1268271727.db2.gz	UQUDASIDQUNCKL-LBPRGKRZSA-N	-1	1	358.328	0.726	10	30		FCEEMM
C=CCn1c(Cc2nn[n-]n2)nnc1N1CC[C@@](OC)(C(F)(F)F)C1	ZINC001339571028	1268271732	/nfs/dbraw/zinc/27/17/32/1268271732.db2.gz	UQUDASIDQUNCKL-LBPRGKRZSA-N	-1	1	358.328	0.726	10	30		FCEEMM
C=CCn1c(-c2nc(Cl)n[n-]2)nnc1N1CCO[C@@]2(CCOC2)C1	ZINC001340732079	1268637969	/nfs/dbraw/zinc/63/79/69/1268637969.db2.gz	BJUAAEFZNXFOTB-AWEZNQCLSA-N	-1	1	351.798	0.898	10	30		FCEEMM
C=CCn1c(-c2nc(Cl)n[n-]2)nnc1N1CCO[C@]2(CCOC2)C1	ZINC001340732084	1268638229	/nfs/dbraw/zinc/63/82/29/1268638229.db2.gz	BJUAAEFZNXFOTB-CQSZACIVSA-N	-1	1	351.798	0.898	10	30		FCEEMM
N#C[C@]1(c2ccccn2)CCCN(C(=O)CNC(=O)c2ncccc2[O-])C1	ZINC001587184796	1282339671	/nfs/dbraw/zinc/33/96/71/1282339671.db2.gz	BHGMSQRTYZECRG-LJQANCHMSA-N	-1	1	365.393	0.996	10	30		FCEEMM
C=CCCC(C)(C)CNC(=O)c1ccc(S(=O)(=O)[N-]CC(N)=O)o1	ZINC001642351729	1283000211	/nfs/dbraw/zinc/00/02/11/1283000211.db2.gz	URQPXHMHAHUTHA-UHFFFAOYSA-N	-1	1	357.432	0.765	10	30		FCEEMM
C=CC(C)(C)C(=O)N1C[C@@H](C)[C@H](NC(=O)CCn2cc[n-]c(=O)c2=O)C1	ZINC001719187015	1287845130	/nfs/dbraw/zinc/84/51/30/1287845130.db2.gz	GZRIWZOMUSYTRQ-CHWSQXEVSA-N	-1	1	362.430	0.102	10	30		FCEEMM
Cc1c(C(=O)N2CC(n3cc(C#N)c(=O)[n-]c3=O)C2)n[nH]c1C(F)(F)F	ZINC001648028943	1291097485	/nfs/dbraw/zinc/09/74/85/1291097485.db2.gz	SDTFVNPQXAXTCI-UHFFFAOYSA-N	-1	1	368.275	0.568	10	30		FCEEMM
Nc1nc(C(=O)N([O-])Cc2ccccc2Cl)nc(N2CCOCC2)n1	ZINC001651223521	1291208394	/nfs/dbraw/zinc/20/83/94/1291208394.db2.gz	IRIKMXGZHCVVFN-UHFFFAOYSA-N	-1	1	364.793	0.975	10	30		FCEEMM
COc1cnc(C2(NC(=O)[C@@H](C)n3cnc(C#N)n3)CCCC2)[n-]c1=O	ZINC001652805798	1291300551	/nfs/dbraw/zinc/30/05/51/1291300551.db2.gz	UMVOMCIENMZVOC-SNVBAGLBSA-N	-1	1	357.374	0.801	10	30		FCEEMM
N#Cc1ccc(C2CCN(Cc3cc(=O)n4[n-]c(N)nc4n3)CC2)nc1	ZINC001655172316	1291459177	/nfs/dbraw/zinc/45/91/77/1291459177.db2.gz	CWDNFOQWWLHSBM-UHFFFAOYSA-N	-1	1	350.386	0.646	10	30		FCEEMM
Cc1nc(S(=O)(=O)[N-]CCNC(=O)C2N=CC=CC2=O)sc1C	ZINC000746404545	836178803	/nfs/dbraw/zinc/17/88/03/836178803.db2.gz	LXWIKKIISXVQEW-VAWYXSNFSA-N	-1	1	356.429	0.565	10	30		FCEEMM
C#CCN(CC(=O)N1CCSC[C@H]1c1nn[n-]n1)C(=O)OC(C)(C)C	ZINC001138437664	849310278	/nfs/dbraw/zinc/31/02/78/849310278.db2.gz	KMAIARMQUMPBAR-NSHDSACASA-N	-1	1	366.447	0.687	10	30		FCEEMM
C=C(C)[C@H](CC(=O)N[C@H]1CCN(Cc2nc(=O)n(C)[n-]2)[C@@H]1C)OCC	ZINC001316782676	867473016	/nfs/dbraw/zinc/47/30/16/867473016.db2.gz	BWAIXDBOPLWKPL-RDBSUJKOSA-N	-1	1	351.451	0.559	10	30		FCEEMM
C=CCn1c(-c2nc(Cl)n[n-]2)nnc1N(C)CC(=O)N1CCCC1	ZINC001356152756	867944906	/nfs/dbraw/zinc/94/49/06/867944906.db2.gz	MJXZOJGWSHVYAL-UHFFFAOYSA-N	-1	1	350.814	0.961	10	30		FCEEMM
COCCOCCS(=O)(=O)[N-]c1cnn(-c2ncccc2C#N)c1	ZINC000373409873	217016996	/nfs/dbraw/zinc/01/69/96/217016996.db2.gz	WFONRENKOFSFFC-UHFFFAOYSA-N	-1	1	351.388	0.544	10	30		FCEEMM
CC(C)N1C(=O)C[C@@H]([N-]S(=O)(=O)Cc2ccc(C#N)cc2F)C1=O	ZINC000481035976	250308061	/nfs/dbraw/zinc/30/80/61/250308061.db2.gz	JPWIVDFPYPWFHE-CYBMUJFWSA-N	-1	1	353.375	0.653	10	30		FCEEMM
C[C@@H]1C[C@H]1NS(=O)(=O)CCCS(=O)(=O)[N-]c1ccc(C#N)cn1	ZINC000600767691	484090790	/nfs/dbraw/zinc/09/07/90/484090790.db2.gz	SIGVUJPZGBSGBP-ZYHUDNBSSA-N	-1	1	358.445	0.413	10	30		FCEEMM
N#Cc1ccc(Cl)c(S(=O)(=O)N[C@@H](Cc2cnc[nH]2)C(=O)[O-])c1	ZINC000321271210	488900818	/nfs/dbraw/zinc/90/08/18/488900818.db2.gz	MNLAMPSMDSIIOI-NSHDSACASA-N	-1	1	354.775	0.909	10	30		FCEEMM
CC[C@@H]1CCN1S(=O)(=O)CCCS(=O)(=O)[N-]c1cccc(C#N)n1	ZINC000349482131	489296878	/nfs/dbraw/zinc/29/68/78/489296878.db2.gz	PKRXWSXARISGDB-CYBMUJFWSA-N	-1	1	372.472	0.899	10	30		FCEEMM
C[C@H]1CN(S(=O)(=O)CCCS(=O)(=O)[N-]c2ccc(C#N)cn2)[C@H]1C	ZINC000349486474	489297766	/nfs/dbraw/zinc/29/77/66/489297766.db2.gz	VPWPZMAZZNNSSK-RYUDHWBXSA-N	-1	1	372.472	0.755	10	30		FCEEMM
N#Cc1cccc([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCCO2)n1	ZINC000349608719	489327290	/nfs/dbraw/zinc/32/72/90/489327290.db2.gz	NGXHLUZTSSJFQH-UHFFFAOYSA-N	-1	1	374.444	0.442	10	30		FCEEMM
C[C@H]1C[C@H]([N-]S(=O)(=O)CC2(C#N)CCC2)C(=O)N1c1cnn(C)c1	ZINC000589222798	491757660	/nfs/dbraw/zinc/75/76/60/491757660.db2.gz	JKSDCWQZUSIPTK-AAEUAGOBSA-N	-1	1	351.432	0.527	10	30		FCEEMM
C=CC[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(S(=O)(=O)[N-]CC(N)=O)o1	ZINC000617039194	492152853	/nfs/dbraw/zinc/15/28/53/492152853.db2.gz	DOBIFVVBQQWHLB-NEPJUHHUSA-N	-1	1	369.443	0.908	10	30		FCEEMM
C[C@@H](C#N)N(C)S(=O)(=O)CCCS(=O)(=O)[N-][C@@H]1CCCC1(F)F	ZINC000594640231	546814206	/nfs/dbraw/zinc/81/42/06/546814206.db2.gz	UBNMQQWPAZKYPK-WDEREUQCSA-N	-1	1	373.447	0.657	10	30		FCEEMM
C#C[C@@H](CO)[N-]S(=O)(=O)c1c(Br)ccc(OC)c1F	ZINC000916057491	666988874	/nfs/dbraw/zinc/98/88/74/666988874.db2.gz	RPQAFPXLFDZWKY-ZETCQYMHSA-N	-1	1	352.181	0.869	10	30		FCEEMM
N#Cc1ccccc1CS(=O)(=O)N[C@H](CN1CCCCC1)C(=O)[O-]	ZINC000776627010	668280422	/nfs/dbraw/zinc/28/04/22/668280422.db2.gz	FEPCOYYXBAJZOP-OAHLLOKOSA-N	-1	1	351.428	0.917	10	30		FCEEMM
N#Cc1cccc(C2(NC(=O)CCn3cc[n-]c(=O)c3=O)CCOCC2)c1	ZINC000855876186	1209683903	/nfs/dbraw/zinc/68/39/03/1209683903.db2.gz	XVNBSXSINHFWPS-UHFFFAOYSA-N	-1	1	368.393	0.620	10	30		FCEEMM
C=CCn1c(-c2noc(=O)[n-]2)nnc1N1CCN(CC(F)F)[C@H](CC)C1	ZINC001121480523	1222184202	/nfs/dbraw/zinc/18/42/02/1222184202.db2.gz	LPMPXGUVRKJWOP-SNVBAGLBSA-N	-1	1	369.376	0.973	10	30		FCEEMM
C#CCN1CCN(c2nnc(-c3c[n-][nH]c3=O)n2C[C@@H]2CCOC2)CC1	ZINC001123063879	1222314485	/nfs/dbraw/zinc/31/44/85/1222314485.db2.gz	AOVPUOWOPWLDKK-ZDUSSCGKSA-N	-1	1	357.418	0.166	10	30		FCEEMM
Cc1cc(C#N)c(=O)[n-]c1C(=O)NC1CCN([C@@H]2CCN(C)C2=O)CC1	ZINC001140273529	1222581731	/nfs/dbraw/zinc/58/17/31/1222581731.db2.gz	WNHBUKNKUFYKFU-CQSZACIVSA-N	-1	1	357.414	0.392	10	30		FCEEMM
C[C@@H]1CCN(C(=O)C(=O)N2CC[C@@](C)(C#N)C2)C[C@@H]1[N-]C(=O)C(F)(F)F	ZINC001328324894	1265532123	/nfs/dbraw/zinc/53/21/23/1265532123.db2.gz	FHWJUKUIUBCFKS-ZETOZRRWSA-N	-1	1	374.363	0.664	10	30		FCEEMM
C[C@@H]1CCN(C(=O)C(=O)N2CC[C@](C)(C#N)C2)C[C@@H]1[N-]C(=O)C(F)(F)F	ZINC001328324893	1265532142	/nfs/dbraw/zinc/53/21/42/1265532142.db2.gz	FHWJUKUIUBCFKS-JRPNMDOOSA-N	-1	1	374.363	0.664	10	30		FCEEMM
C=CCn1c(-c2noc(=O)[n-]2)nnc1N1CCN(CC(F)(F)F)[C@@H](C)C1	ZINC001520210256	1265878230	/nfs/dbraw/zinc/87/82/30/1265878230.db2.gz	UHFFUZSDCMPIEY-VIFPVBQESA-N	-1	1	373.339	0.880	10	30		FCEEMM
COC(=O)[C@]1(N2CCN(C(=O)c3ccc(C#N)c([O-])c3)CC2)CCOC1	ZINC001331671689	1266263269	/nfs/dbraw/zinc/26/32/69/1266263269.db2.gz	WUBZOLREJCNLMN-SFHVURJKSA-N	-1	1	359.382	0.354	10	30		FCEEMM
C=CCCCC(=O)N[C@@H]1CN(C(=O)c2[nH]c(=O)[n-]c(=O)c2OC)C[C@H]1C	ZINC001281798004	1261201251	/nfs/dbraw/zinc/20/12/51/1261201251.db2.gz	QPOAZHRCNNVYBB-GHMZBOCLSA-N	-1	1	364.402	0.829	10	30		FCEEMM
C=C(C)[C@@H](CC(=O)N1C[C@@H](NC(=O)c2ncccc2[O-])[C@@H](O)C1)OCC	ZINC001281883205	1261254930	/nfs/dbraw/zinc/25/49/30/1261254930.db2.gz	CCEVHIIEKBLEMK-VHDGCEQUSA-N	-1	1	363.414	0.460	10	30		FCEEMM
C=C[C@@](C)(CCOC)C(=O)N1C[C@@H](O)[C@H](NC(=O)c2ncccc2[O-])C1	ZINC001289054509	1262084841	/nfs/dbraw/zinc/08/48/41/1262084841.db2.gz	ZCBWSONVDIQKRA-DFHBCGBQSA-N	-1	1	363.414	0.318	10	30		FCEEMM
C=C[C@@H]1OCC[C@H]1C(=O)NC[C@@H](NCc1nc(=O)n(C)[n-]1)c1ccccc1	ZINC001317724409	1263519990	/nfs/dbraw/zinc/51/99/90/1263519990.db2.gz	LVAIZFHIJKSCTA-OAGGEKHMSA-N	-1	1	371.441	0.647	10	30		FCEEMM
C#C[C@@H]1COCCN1C(=O)C(=O)N1CCC(C(=O)c2ccc([O-])cc2)CC1	ZINC001325978174	1265036523	/nfs/dbraw/zinc/03/65/23/1265036523.db2.gz	GALRHJPTWBQHDF-MRXNPFEDSA-N	-1	1	370.405	0.674	10	30		FCEEMM
C=CCn1c(Cc2nnn[n-]2)nnc1N1CCO[C@](C)(C(F)(F)F)C1	ZINC001339571234	1268272059	/nfs/dbraw/zinc/27/20/59/1268272059.db2.gz	XCDWCIMCISCGLL-LBPRGKRZSA-N	-1	1	358.328	0.726	10	30		FCEEMM
C=CCn1c(Cc2nn[n-]n2)nnc1N1CCO[C@](C)(C(F)(F)F)C1	ZINC001339571234	1268272066	/nfs/dbraw/zinc/27/20/66/1268272066.db2.gz	XCDWCIMCISCGLL-LBPRGKRZSA-N	-1	1	358.328	0.726	10	30		FCEEMM
C=CCn1c(Cc2nnn[n-]2)nnc1N1CCN(CC(F)F)[C@H](CC)C1	ZINC001342107799	1269350181	/nfs/dbraw/zinc/35/01/81/1269350181.db2.gz	SNIDINPKNNMJEY-LLVKDONJSA-N	-1	1	367.408	0.734	10	30		FCEEMM
C=CCn1c(Cc2nn[n-]n2)nnc1N1CCN(CC(F)F)[C@H](CC)C1	ZINC001342107799	1269350194	/nfs/dbraw/zinc/35/01/94/1269350194.db2.gz	SNIDINPKNNMJEY-LLVKDONJSA-N	-1	1	367.408	0.734	10	30		FCEEMM
C=C[C@](C)(CCOC)C(=O)N[C@@H]1CN(C(=O)c2ncccc2[O-])C[C@H]1O	ZINC001572839139	1270230530	/nfs/dbraw/zinc/23/05/30/1270230530.db2.gz	SHBUOBPTAVBESX-RVZJWNSFSA-N	-1	1	363.414	0.318	10	30		FCEEMM
CO[C@@H]1CN(C(=O)c2cnc(C3CC3)[n-]c2=O)C[C@H]1NC(=O)[C@@H](C)C#N	ZINC001572967612	1270424526	/nfs/dbraw/zinc/42/45/26/1270424526.db2.gz	WABJQNGYALVGBQ-ZWKOPEQDSA-N	-1	1	359.386	0.175	10	30		FCEEMM
C=CCN1C(=O)C(=O)N(CC(=O)NCCc2c(F)cc([O-])cc2F)C1=O	ZINC001635726663	1282427333	/nfs/dbraw/zinc/42/73/33/1282427333.db2.gz	AYPDKQZWXUWFII-UHFFFAOYSA-N	-1	1	367.308	0.306	10	30		FCEEMM
C=CCCC(=O)N1C[C@H]2CCN(C(=O)c3cc(=O)n4[n-]cnc4n3)C[C@H]21	ZINC001702405152	1285643378	/nfs/dbraw/zinc/64/33/78/1285643378.db2.gz	GDNRNQXOQSYGBU-DGCLKSJQSA-N	-1	1	356.386	0.057	10	30		FCEEMM
C=CCCC(=O)N1CC[C@H]2CN(C(=O)c3[nH]c(=O)[n-]c(=O)c3OC)C[C@H]21	ZINC001702127422	1289731684	/nfs/dbraw/zinc/73/16/84/1289731684.db2.gz	PCLUKFSKGYYLCG-WDEREUQCSA-N	-1	1	362.386	0.536	10	30		FCEEMM
C#CCN(C(=O)[C@]12C[C@H]1COC2)C1CCN(C(=O)c2ncccc2[O-])CC1	ZINC001739627653	1290260428	/nfs/dbraw/zinc/26/04/28/1290260428.db2.gz	WCSWCANXHCRGJH-XOBRGWDASA-N	-1	1	369.421	0.890	10	30		FCEEMM
C#Cc1cccc(NC(=O)CN(C)C(=O)CNC(=O)c2ncccc2[O-])c1	ZINC001625081313	1290318138	/nfs/dbraw/zinc/31/81/38/1290318138.db2.gz	RFCNPIOEQMJEHJ-UHFFFAOYSA-N	-1	1	366.377	0.595	10	30		FCEEMM
N#Cc1ccc(C(=O)NCC(=O)NCc2nc3c(c(=O)[n-]2)COCC3)cc1	ZINC001650747901	1291178140	/nfs/dbraw/zinc/17/81/40/1291178140.db2.gz	AVZCSXQLXAPUPB-UHFFFAOYSA-N	-1	1	367.365	0.173	10	30		FCEEMM
C=CCN1C(=O)C(=O)N(CC(=O)NCc2ccc([O-])c(Cl)c2)C1=O	ZINC001176988909	850817993	/nfs/dbraw/zinc/81/79/93/850817993.db2.gz	UHCOOVORUZOEEL-UHFFFAOYSA-N	-1	1	351.746	0.639	10	30		FCEEMM
C#CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(OC)ccc1[O-]	ZINC001185675256	851381628	/nfs/dbraw/zinc/38/16/28/851381628.db2.gz	NIMVUKFDFDVPLI-NSHDSACASA-N	-1	1	359.425	0.212	10	30		FCEEMM
C#CC[C@H]([N-]S(=O)(=O)C[C@@H]1CCC[C@@H](C(F)(F)F)O1)C(=O)OC	ZINC001212123208	854372583	/nfs/dbraw/zinc/37/25/83/854372583.db2.gz	FTXWIPGPQJEYEX-DCAQKATOSA-N	-1	1	357.350	0.971	10	30		FCEEMM
C#CC[C@H]([N-]S(=O)(=O)C[C@@H]1CCC[C@H](C(F)(F)F)O1)C(=O)OC	ZINC001212123209	854372802	/nfs/dbraw/zinc/37/28/02/854372802.db2.gz	FTXWIPGPQJEYEX-GARJFASQSA-N	-1	1	357.350	0.971	10	30		FCEEMM
C=C(C)[C@@H](CC(=O)N[C@H]1CCN(Cc2nc(=O)n(C)[n-]2)[C@@H]1C)OCC	ZINC001316782675	867472836	/nfs/dbraw/zinc/47/28/36/867472836.db2.gz	BWAIXDBOPLWKPL-HZSPNIEDSA-N	-1	1	351.451	0.559	10	30		FCEEMM
C=CC[C@H](CO)NC(=O)CCc1c(C)nc(N2CCOCC2)[n-]c1=O	ZINC001321325469	868431877	/nfs/dbraw/zinc/43/18/77/868431877.db2.gz	LJDPHXNHNPCXRZ-CYBMUJFWSA-N	-1	1	350.419	0.313	10	30		FCEEMM
C#C[C@@H]1CCCN(C(=O)C(=O)N2CC[C@@](C)([N-]C(=O)C(F)(F)F)C2)C1	ZINC001329498315	872071383	/nfs/dbraw/zinc/07/13/83/872071383.db2.gz	XZZSQQMFBUPZPL-IAQYHMDHSA-N	-1	1	359.348	0.528	10	30		FCEEMM
CSCC[C@H](NC(=O)c1cccc(NC(=O)[C@@H](N)CS)c1)C(=O)[O-]	ZINC000004899864	487482468	/nfs/dbraw/zinc/48/24/68/487482468.db2.gz	HEQZQWCAZKLNOI-RYUDHWBXSA-N	-1	1	371.484	0.818	10	30		FCEEMM
N#Cc1ccc(C(=O)NCC(=O)N2CCC[C@H](c3nc(=O)[n-][nH]3)C2)cc1	ZINC000282973019	489203334	/nfs/dbraw/zinc/20/33/34/489203334.db2.gz	SKYUNZYZKQZYSD-ZDUSSCGKSA-N	-1	1	354.370	0.106	10	30		FCEEMM
COc1ccc(NC(=O)[C@@H](C)n2cnc(C#N)n2)cc1[N-]S(C)(=O)=O	ZINC000467016355	490239884	/nfs/dbraw/zinc/23/98/84/490239884.db2.gz	WJCLZLXLRMYTON-SECBINFHSA-N	-1	1	364.387	0.730	10	30		FCEEMM
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ncccc2[O-])CC1	ZINC000511117436	490564490	/nfs/dbraw/zinc/56/44/90/490564490.db2.gz	XFRPQKJCVQFQGW-UHFFFAOYSA-N	-1	1	372.406	0.806	10	30		FCEEMM
Cc1cc(N2CCN(C(=O)c3cc([O-])cc(C#N)c3)CC2)n2ncnc2n1	ZINC000589168692	491756728	/nfs/dbraw/zinc/75/67/28/491756728.db2.gz	FHWSOYZUURTVLR-UHFFFAOYSA-N	-1	1	363.381	0.972	10	30		FCEEMM
CO[C@@H](CS(=O)(=O)[N-]c1n[nH]c(N2CCOCC2)c1C#N)C1CC1	ZINC000583872303	491853857	/nfs/dbraw/zinc/85/38/57/491853857.db2.gz	YOJFVCYHHRSFJW-LBPRGKRZSA-N	-1	1	355.420	0.285	10	30		FCEEMM
CCO[C@H]1C[C@]([N-]S(=O)(=O)N(CC)CCC#N)(C(=O)OC)C1(C)C	ZINC000410423234	528161835	/nfs/dbraw/zinc/16/18/35/528161835.db2.gz	ZXLHGFDVXLZXEM-WFASDCNBSA-N	-1	1	361.464	0.803	10	30		FCEEMM
CC[C@@H](C#N)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1[O-]	ZINC000593553114	546714227	/nfs/dbraw/zinc/71/42/27/546714227.db2.gz	MQOLWMIRJWVUBP-NSHDSACASA-N	-1	1	353.400	0.901	10	30		FCEEMM
C[C@@H](C#N)NS(=O)(=O)CCCS(=O)(=O)[N-][C@@H]1CCCC1(F)F	ZINC000594640247	546814056	/nfs/dbraw/zinc/81/40/56/546814056.db2.gz	XPPCWUDPFSSLSX-VHSXEESVSA-N	-1	1	359.420	0.315	10	30		FCEEMM
C=CCOC[C@H]([N-]S(=O)(=O)c1cnn(C)c1C(F)(F)F)C(=O)OC	ZINC000867219886	670087325	/nfs/dbraw/zinc/08/73/25/670087325.db2.gz	CZLOYFDONFXNEP-QMMMGPOBSA-N	-1	1	371.337	0.461	10	30		FCEEMM
C=C(C)CS(=O)(=O)N1CCC[C@H](NC(=O)C(F)(F)F)[C@@H]1C(=O)[O-]	ZINC000849231517	671323404	/nfs/dbraw/zinc/32/34/04/671323404.db2.gz	FREUYEBVSJRYKD-DTWKUNHWSA-N	-1	1	358.338	0.488	10	30		FCEEMM
C=C(C)CS(=O)(=O)N1CCC[C@@H](NC(=O)C(F)(F)F)[C@H]1C(=O)[O-]	ZINC000849231516	671323580	/nfs/dbraw/zinc/32/35/80/671323580.db2.gz	FREUYEBVSJRYKD-BDAKNGLRSA-N	-1	1	358.338	0.488	10	30		FCEEMM
Cn1ncc2c1[n-]c(NN=CC1(S(=O)(=O)NC(C)(C)C)CC1)nc2=O	ZINC000853307149	671546072	/nfs/dbraw/zinc/54/60/72/671546072.db2.gz	CNGXWRIBFUEEJD-UHFFFAOYSA-N	-1	1	367.435	0.717	10	30		FCEEMM
C#CCN(CC(=O)OC(C)(C)C)C(=O)c1ccc(S(=O)(=O)[N-]C)o1	ZINC000855492393	671648829	/nfs/dbraw/zinc/64/88/29/671648829.db2.gz	BBEQYGDPWAYHOY-UHFFFAOYSA-N	-1	1	356.400	0.605	10	30		FCEEMM
C=CC(C)(C)C(=O)N[C@@H]1CN(C(=O)c2cc(=O)n3[n-]cnc3n2)C[C@H]1C	ZINC001489479072	1208857880	/nfs/dbraw/zinc/85/78/80/1208857880.db2.gz	JRPFTXAUFPEPBM-ZYHUDNBSSA-N	-1	1	358.402	0.207	10	30		FCEEMM
CC(C)(C)OC(=O)N1CCC(N=NC2=NCC(=O)[N-]2)[C@H]([C@H]2CCOC2)C1	ZINC000863177736	1209935398	/nfs/dbraw/zinc/93/53/98/1209935398.db2.gz	VSQQKSXIYBCJMO-RYUDHWBXSA-N	-1	1	365.434	0.711	10	30		FCEEMM
C=CC(C)(C)C(=O)N[C@@H]1C[C@H]2CC[C@@H]1N2C(=O)c1cc(=O)n2[n-]cnc2n1	ZINC001490846162	1212193963	/nfs/dbraw/zinc/19/39/63/1212193963.db2.gz	WEFRCGIDCXLHOG-WZRBSPASSA-N	-1	1	370.413	0.492	10	30		FCEEMM
C#CCN1CCN(c2nnc(-c3c[n-][nH]c3=O)n2C[C@H]2CCOC2)CC1	ZINC001123063878	1222314225	/nfs/dbraw/zinc/31/42/25/1222314225.db2.gz	AOVPUOWOPWLDKK-CYBMUJFWSA-N	-1	1	357.418	0.166	10	30		FCEEMM
C#C[C@@H]1CCCCN1C(=O)C(=O)N1CCC(C[N-]C(=O)C(F)(F)F)CC1	ZINC001336614884	1260184590	/nfs/dbraw/zinc/18/45/90/1260184590.db2.gz	RBHSZGFMFMARAY-CYBMUJFWSA-N	-1	1	373.375	0.918	10	30		FCEEMM
C=C(C)[C@H](CC(=O)N1C[C@@H](NC(=O)c2ncccc2[O-])[C@@H](O)C1)OCC	ZINC001281883204	1261255094	/nfs/dbraw/zinc/25/50/94/1261255094.db2.gz	CCEVHIIEKBLEMK-SNPRPXQTSA-N	-1	1	363.414	0.460	10	30		FCEEMM
COc1c(=O)[n-]c(=O)[nH]c1C(=O)N[C@H]1C[C@H]2CC[C@@H]1N2C(=O)C#CC(C)C	ZINC001291940364	1262616723	/nfs/dbraw/zinc/61/67/23/1262616723.db2.gz	WZCJHEKELVQYBK-WOPDTQHZSA-N	-1	1	374.397	0.418	10	30		FCEEMM
Cc1nc(=NC(=O)c2cc3c(=O)[nH]c(C)cn3n2)n(-c2ccc(C#N)cc2)[n-]1	ZINC001558937756	1269154295	/nfs/dbraw/zinc/15/42/95/1269154295.db2.gz	WMIOWINJNSXRQM-UHFFFAOYSA-N	-1	1	374.364	0.766	10	30		FCEEMM
C#CCN(CC(=O)NCc1n[n-]c(C(=O)OCC)n1)C(=O)OC(C)(C)C	ZINC001558965614	1269155727	/nfs/dbraw/zinc/15/57/27/1269155727.db2.gz	CETFAVZEOCAWHV-UHFFFAOYSA-N	-1	1	365.390	0.468	10	30		FCEEMM
C#CCN(CC(=O)NCc1nc(C(=O)OCC)n[n-]1)C(=O)OC(C)(C)C	ZINC001558965614	1269155730	/nfs/dbraw/zinc/15/57/30/1269155730.db2.gz	CETFAVZEOCAWHV-UHFFFAOYSA-N	-1	1	365.390	0.468	10	30		FCEEMM
CC(C)(C)OC(=O)N1C[C@H](C#N)C2(CC(C(=O)NCc3nn[n-]n3)C2)C1	ZINC001565583892	1269479193	/nfs/dbraw/zinc/47/91/93/1269479193.db2.gz	BYHBPXBFPZKIBP-CSJGVYOVSA-N	-1	1	361.406	0.603	10	30		FCEEMM
C=CCCCC(=O)N1C[C@@H](NC(=O)c2cnc(C3CC3)[n-]c2=O)[C@@H](O)C1	ZINC001572997710	1270474401	/nfs/dbraw/zinc/47/44/01/1270474401.db2.gz	CVPVBDPOVQWWKV-KGLIPLIRSA-N	-1	1	360.414	0.717	10	30		FCEEMM
CCOC(=O)c1nc([C@@H](C)NC(=O)C#Cc2ccc3c(c2)OCO3)n[n-]1	ZINC001632567318	1282187191	/nfs/dbraw/zinc/18/71/91/1282187191.db2.gz	JBLHPPLNPANQNZ-SNVBAGLBSA-N	-1	1	356.338	0.939	10	30		FCEEMM
CCOC(=O)c1nnc([C@@H](C)NC(=O)C#Cc2ccc3c(c2)OCO3)[n-]1	ZINC001632567318	1282187198	/nfs/dbraw/zinc/18/71/98/1282187198.db2.gz	JBLHPPLNPANQNZ-SNVBAGLBSA-N	-1	1	356.338	0.939	10	30		FCEEMM
CCOC(=O)c1n[n-]c([C@@H](C)NC(=O)C#Cc2ccc3c(c2)OCO3)n1	ZINC001632567318	1282187206	/nfs/dbraw/zinc/18/72/06/1282187206.db2.gz	JBLHPPLNPANQNZ-SNVBAGLBSA-N	-1	1	356.338	0.939	10	30		FCEEMM
COC[C@H](NC(=O)C1CCN(c2ccc(C#N)cc2F)CC1)c1nn[n-]n1	ZINC001634621560	1282339974	/nfs/dbraw/zinc/33/99/74/1282339974.db2.gz	IBMDPGXXMSYRMC-AWEZNQCLSA-N	-1	1	373.392	0.931	10	30		FCEEMM
C[C@H]1CCc2[nH]ncc2[C@@H]1C(=O)N1CC(n2cc(C#N)c(=O)[n-]c2=O)C1	ZINC001648028978	1291097627	/nfs/dbraw/zinc/09/76/27/1291097627.db2.gz	UIEWMZQWXIIUNB-LKFCYVNXSA-N	-1	1	354.370	0.293	10	30		FCEEMM
COc1cnc(C2(NC(=O)[C@H](C)n3cnc(C#N)n3)CCCC2)[n-]c1=O	ZINC001652805797	1291300616	/nfs/dbraw/zinc/30/06/16/1291300616.db2.gz	UMVOMCIENMZVOC-JTQLQIEISA-N	-1	1	357.374	0.801	10	30		FCEEMM
C=CCNC(=O)C[N-]S(=O)(=O)c1ccc(Br)nc1F	ZINC001188624922	851715156	/nfs/dbraw/zinc/71/51/56/851715156.db2.gz	IVHAUXRJNQGDCO-UHFFFAOYSA-N	-1	1	352.185	0.564	10	30		FCEEMM
C#C[C@H](NC(=O)C(=O)NCCc1c(F)cc([O-])cc1F)[C@@H]1CCCO1	ZINC000930466629	674029329	/nfs/dbraw/zinc/02/93/29/674029329.db2.gz	KUINCGHUNVZWJA-GJZGRUSLSA-N	-1	1	352.337	0.626	10	30		FCEEMM
C#C[C@@H](NC(=O)C(=O)NCCc1c(F)cc([O-])cc1F)[C@@H]1CCCO1	ZINC000930466625	674029422	/nfs/dbraw/zinc/02/94/22/674029422.db2.gz	KUINCGHUNVZWJA-CABCVRRESA-N	-1	1	352.337	0.626	10	30		FCEEMM
N#Cc1cccc(N2CCN(C(=O)c3c[n-]c(=O)c([N+](=O)[O-])c3)CC2)n1	ZINC000445212083	248376444	/nfs/dbraw/zinc/37/64/44/248376444.db2.gz	LMRIWSYHLYQWER-UHFFFAOYSA-N	-1	1	354.326	0.924	10	30		FCEEMM
N#Cc1ccc(Cl)c(S(=O)(=O)N[C@H](Cc2cnc[nH]2)C(=O)[O-])c1	ZINC000321271208	488901039	/nfs/dbraw/zinc/90/10/39/488901039.db2.gz	MNLAMPSMDSIIOI-LLVKDONJSA-N	-1	1	354.775	0.909	10	30		FCEEMM
C#CCO[C@@H](C)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1[O-]	ZINC000294924346	489190615	/nfs/dbraw/zinc/19/06/15/489190615.db2.gz	AVOGBRJQSFRULS-LBPRGKRZSA-N	-1	1	368.411	0.390	10	30		FCEEMM
C[C@@H]1[C@@H](C)CN1S(=O)(=O)CCCS(=O)(=O)[N-]c1cccc(C#N)n1	ZINC000349484975	489297322	/nfs/dbraw/zinc/29/73/22/489297322.db2.gz	SVMVCZMHFAOVDU-NWDGAFQWSA-N	-1	1	372.472	0.755	10	30		FCEEMM
Cn1ccc(N2CCC[C@@H]([N-]S(=O)(=O)CC3(C#N)CCC3)C2=O)n1	ZINC000477575165	489973940	/nfs/dbraw/zinc/97/39/40/489973940.db2.gz	LMKAVOUEJGZMNA-GFCCVEGCSA-N	-1	1	351.432	0.529	10	30		FCEEMM
C=CC[C@H](CO)NC(=O)C(=O)Nc1ccc(OC)c([N-]S(C)(=O)=O)c1	ZINC000571567365	491316501	/nfs/dbraw/zinc/31/65/01/491316501.db2.gz	HWRAQYIINQELNR-LLVKDONJSA-N	-1	1	371.415	0.058	10	30		FCEEMM
N#Cc1ccc(S(=O)(=O)[N-]C[C@@H]2CN(Cc3ccncc3)CCO2)o1	ZINC000599502148	492181650	/nfs/dbraw/zinc/18/16/50/492181650.db2.gz	TZZOQAYDNVLQQM-OAHLLOKOSA-N	-1	1	362.411	0.726	10	30		FCEEMM
N#Cc1ccc(S(=O)(=O)[N-]C[C@@H](Cc2ccc(F)cc2)C(N)=O)o1	ZINC000553814547	547332125	/nfs/dbraw/zinc/33/21/25/547332125.db2.gz	VOPWXLCJQBDGKV-LLVKDONJSA-N	-1	1	351.359	0.913	10	30		FCEEMM
C#CCN1CCC([N-]S(=O)(=O)c2cn(C)nc2C(F)(F)F)CC1	ZINC000921437226	666452528	/nfs/dbraw/zinc/45/25/28/666452528.db2.gz	QELJELMHRGLNCW-UHFFFAOYSA-N	-1	1	350.366	0.815	10	30		FCEEMM
COC(=O)c1cc(S(=O)(=O)[N-]CC(=O)NCC#N)c(F)cc1Cl	ZINC000796219149	669089377	/nfs/dbraw/zinc/08/93/77/669089377.db2.gz	WZODGCFBVFQROV-UHFFFAOYSA-N	-1	1	363.754	0.184	10	30		FCEEMM
C[C@H]1CCN(C(=O)NCC(=O)NCC#N)[C@@H](C)[C@H]1[N-]C(=O)C(F)(F)F	ZINC000807552486	669499469	/nfs/dbraw/zinc/49/94/69/669499469.db2.gz	AJVWLXRDQGMLOK-QXEWZRGKSA-N	-1	1	363.340	0.113	10	30		FCEEMM
C#CC[C@H]([N-]S(=O)(=O)C[C@@H](Cc1ccc(F)cc1)OC)C(=O)OC	ZINC000859184683	671798607	/nfs/dbraw/zinc/79/86/07/671798607.db2.gz	OVTSAEAIPPBDHV-CABCVRRESA-N	-1	1	357.403	0.868	10	30		FCEEMM
C#C[C@@H](NC(=O)C(=O)N=c1ccnc2n(C)[n-]cc1-2)c1ccc(F)cc1	ZINC000813042752	1202990391	/nfs/dbraw/zinc/99/03/91/1202990391.db2.gz	SDHGMIXMBHUXMM-CQSZACIVSA-N	-1	1	351.341	0.910	10	30		FCEEMM
COC[C@@H](NC(=O)[C@@H]1CCN(c2ccc(C#N)cc2F)C1)c1nn[n-]n1	ZINC001177829529	1206347817	/nfs/dbraw/zinc/34/78/17/1206347817.db2.gz	ZKSCEBWMZGJZRG-DGCLKSJQSA-N	-1	1	359.365	0.541	10	30		FCEEMM
C[C@@]1(C#N)CCN(C(=O)C(=O)N2CCC(C[N-]C(=O)C(F)(F)F)CC2)C1	ZINC000850655423	1209475260	/nfs/dbraw/zinc/47/52/60/1209475260.db2.gz	NOLFNYDSACFUHV-HNNXBMFYSA-N	-1	1	374.363	0.666	10	30		FCEEMM
C=CCn1c(-c2nnn[n-]2)nnc1N1CCN(CC(F)(F)F)[C@@H](C)C1	ZINC001520588841	1265942392	/nfs/dbraw/zinc/94/23/92/1265942392.db2.gz	BLDWGQRQTNOAQG-VIFPVBQESA-N	-1	1	357.344	0.717	10	30		FCEEMM
C=CCn1c(-c2nn[n-]n2)nnc1N1CCN(CC(F)(F)F)[C@@H](C)C1	ZINC001520588841	1265942400	/nfs/dbraw/zinc/94/24/00/1265942400.db2.gz	BLDWGQRQTNOAQG-VIFPVBQESA-N	-1	1	357.344	0.717	10	30		FCEEMM
C#CC[C@@H]1CCCN(C(=O)C(=O)N2CC[C@@](C)([N-]C(=O)C(F)(F)F)C2)C1	ZINC001330494745	1266040461	/nfs/dbraw/zinc/04/04/61/1266040461.db2.gz	BTGUXEUOZUFUJD-MLGOLLRUSA-N	-1	1	373.375	0.918	10	30		FCEEMM
C=CCn1c(Cc2nnn[n-]2)nnc1N1C[C@]23COC[C@@]2(C1)CCCC3	ZINC001262953523	1260336313	/nfs/dbraw/zinc/33/63/13/1260336313.db2.gz	UWYDLHGALNGLJI-CALCHBBNSA-N	-1	1	356.434	0.965	10	30		FCEEMM
C=CCn1c(Cc2nn[n-]n2)nnc1N1C[C@]23COC[C@@]2(C1)CCCC3	ZINC001262953523	1260336318	/nfs/dbraw/zinc/33/63/18/1260336318.db2.gz	UWYDLHGALNGLJI-CALCHBBNSA-N	-1	1	356.434	0.965	10	30		FCEEMM
N#Cc1sccc1N1CCN(C(=O)CNC(=O)c2ncccc2[O-])CC1	ZINC001300767684	1262995999	/nfs/dbraw/zinc/99/59/99/1262995999.db2.gz	AAVXSCOEOJZKCF-UHFFFAOYSA-N	-1	1	371.422	0.799	10	30		FCEEMM
Cn1cc([C@@H]2CN(C(=O)C#CC(C)(C)C)C[C@H]2NCc2n[nH]c(=O)[n-]2)cn1	ZINC001479504942	1263232397	/nfs/dbraw/zinc/23/23/97/1263232397.db2.gz	WUXHQBJPZFOZPD-UONOGXRCSA-N	-1	1	371.445	0.378	10	30		FCEEMM
CN(C)Cc1ccsc1C(=O)N1CC(n2cc(C#N)c(=O)[n-]c2=O)C1	ZINC001558806266	1269143123	/nfs/dbraw/zinc/14/31/23/1269143123.db2.gz	JNTQDDLUYRJRTL-UHFFFAOYSA-N	-1	1	359.411	0.641	10	30		FCEEMM
C=CCCn1cc(C(=O)Nc2cc(S(=O)(=O)NC)ccc2[O-])nn1	ZINC001570043727	1269834144	/nfs/dbraw/zinc/83/41/44/1269834144.db2.gz	CCCPAGVJYCNPTB-UHFFFAOYSA-N	-1	1	351.388	0.720	10	30		FCEEMM
CC[C@@H]1[C@@H](NC(=O)C#CC(C)C)CCN1C(=O)c1cc(=O)n2[n-]cnc2n1	ZINC001344802560	1270246839	/nfs/dbraw/zinc/24/68/39/1270246839.db2.gz	YYUQDDDSLIHCKL-GXTWGEPZSA-N	-1	1	370.413	0.186	10	30		FCEEMM
CN(CCOCc1ccc(C#N)cc1)C(=O)CCn1cc[n-]c(=O)c1=O	ZINC001638121995	1282659213	/nfs/dbraw/zinc/65/92/13/1282659213.db2.gz	BTRFMCAJRBRCBK-UHFFFAOYSA-N	-1	1	356.382	0.474	10	30		FCEEMM
C=CCCC(=O)N[C@@H]1CN(C(=O)c2c(C)nc(C(C)C)[n-]c2=O)C[C@@H]1O	ZINC001702340955	1290087065	/nfs/dbraw/zinc/08/70/65/1290087065.db2.gz	VYQAOXSDIKJYMI-OLZOCXBDSA-N	-1	1	362.430	0.882	10	30		FCEEMM
C=CCCC(=O)N[C@@H]1C[C@H]2CC[C@@H]1N2C(=O)CCn1cc[n-]c(=O)c1=O	ZINC001686131894	1292780444	/nfs/dbraw/zinc/78/04/44/1292780444.db2.gz	LOHOONJATSNVSY-MCIONIFRSA-N	-1	1	360.414	0.141	10	30		FCEEMM
C=CCS(=O)(=O)CC[N-]S(=O)(=O)c1nc[nH]c1Br	ZINC001188508422	851701546	/nfs/dbraw/zinc/70/15/46/851701546.db2.gz	XCYOCCXCVHFJCU-UHFFFAOYSA-N	-1	1	358.239	0.051	10	30		FCEEMM
C#CCN(CC(=O)N[C@@H](CCSC)c1nn[n-]n1)C(=O)OC(C)(C)C	ZINC001301161222	866250935	/nfs/dbraw/zinc/25/09/35/866250935.db2.gz	KBSLNWWWCLDHKL-NSHDSACASA-N	-1	1	368.463	0.980	10	30		FCEEMM
CC(C)N1C(=O)C[C@H]([N-]S(=O)(=O)Cc2ccc(C#N)cc2F)C1=O	ZINC000481035978	250308304	/nfs/dbraw/zinc/30/83/04/250308304.db2.gz	JPWIVDFPYPWFHE-ZDUSSCGKSA-N	-1	1	353.375	0.653	10	30		FCEEMM
N#Cc1ccc(S(=O)(=O)N[C@@H](Cc2cnc[nH]2)C(=O)[O-])c(Cl)c1	ZINC000321588649	488901541	/nfs/dbraw/zinc/90/15/41/488901541.db2.gz	CUZAHRJYYFITOV-NSHDSACASA-N	-1	1	354.775	0.909	10	30		FCEEMM
C[C@H](O)[C@H]([N-]S(=O)(=O)N(C)[C@@H](C)CC#N)C(=O)OCc1ccccc1	ZINC000292936017	489181185	/nfs/dbraw/zinc/18/11/85/489181185.db2.gz	IFUHEJQIKPWMTQ-YDHLFZDLSA-N	-1	1	369.443	0.548	10	30		FCEEMM
CS(=O)(=O)c1cccnc1C[N-]S(=O)(=O)c1ccc(C#N)s1	ZINC000435442810	490002245	/nfs/dbraw/zinc/00/22/45/490002245.db2.gz	KNEYXOGGCJYUJJ-UHFFFAOYSA-N	-1	1	357.438	0.897	10	30		FCEEMM
CN1C2(CCC2)COC[C@@]1(CO)C[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000528480650	490801817	/nfs/dbraw/zinc/80/18/17/490801817.db2.gz	HBESUSNHBOIRLH-HNNXBMFYSA-N	-1	1	355.416	0.045	10	30		FCEEMM
COC(=O)[C@H]([N-]S(=O)(=O)Cc1ccc(CC#N)cc1)c1ccnn1C	ZINC000592099463	491832510	/nfs/dbraw/zinc/83/25/10/491832510.db2.gz	YIXRBOTZJWUDEF-OAHLLOKOSA-N	-1	1	362.411	0.820	10	30		FCEEMM
N#Cc1ccc(S(=O)(=O)[N-][C@H]2CCN(c3ccc4nncn4n3)C2)o1	ZINC000599412697	492170471	/nfs/dbraw/zinc/17/04/71/492170471.db2.gz	NNLURPPFQXHNKQ-JTQLQIEISA-N	-1	1	359.371	0.146	10	30		FCEEMM
C=CCOCCNC(=O)CCc1c(C)nc(N2CCOCC2)[n-]c1=O	ZINC000679497099	493682887	/nfs/dbraw/zinc/68/28/87/493682887.db2.gz	BWSCTPBXKVMEBK-UHFFFAOYSA-N	-1	1	350.419	0.579	10	30		FCEEMM
CCO[C@@H]1C[C@@]([N-]S(=O)(=O)N(C)C[C@@H](C)C#N)(C(=O)OC)C1(C)C	ZINC000410415928	527882851	/nfs/dbraw/zinc/88/28/51/527882851.db2.gz	FQBHHRGGRDXVNL-YWPYICTPSA-N	-1	1	361.464	0.659	10	30		FCEEMM
COCCN1C(=O)C(=CN[C@@H](C#N)c2ccc(F)cc2)C(=O)[N-]C1=S	ZINC000730984362	666802407	/nfs/dbraw/zinc/80/24/07/666802407.db2.gz	BXWPJNCIFIVRKQ-SUIFULHWSA-N	-1	1	362.386	0.754	10	30		FCEEMM
C#C[C@H](C)[N-]S(=O)(=O)c1c(OC)nn2cc(Br)cnc12	ZINC000915041071	666817186	/nfs/dbraw/zinc/81/71/86/666817186.db2.gz	LGUZGAHMCZZYIV-ZETCQYMHSA-N	-1	1	359.205	0.800	10	30		FCEEMM
C#CC[C@@H](COC)[N-]S(=O)(=O)c1nc(C)n(C)c1Br	ZINC000716890973	669347509	/nfs/dbraw/zinc/34/75/09/669347509.db2.gz	YWPYOKWHTSSCKO-VIFPVBQESA-N	-1	1	350.238	0.808	10	30		FCEEMM
O=C(C#CC1CC1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1[O-]	ZINC000837500715	670112691	/nfs/dbraw/zinc/11/26/91/670112691.db2.gz	SOZMQTNVQNIVKA-UHFFFAOYSA-N	-1	1	350.396	0.765	10	30		FCEEMM
C=C(Cl)C[C@H]([N-]S(=O)(=O)[C@@H]1CC(=O)N(CC)C1)C(=O)OCC	ZINC000867588621	672342961	/nfs/dbraw/zinc/34/29/61/672342961.db2.gz	GFQPWUKPAMHVHM-MNOVXSKESA-N	-1	1	352.840	0.601	10	30		FCEEMM
C=C(Cl)C[C@@H]([N-]S(=O)(=O)[C@@H]1CC(=O)N(C2CC2)C1)C(=O)OCC	ZINC000867590405	672343632	/nfs/dbraw/zinc/34/36/32/672343632.db2.gz	ZOLXCGKPDUNFML-VXGBXAGGSA-N	-1	1	364.851	0.743	10	30		FCEEMM
C#CCOCCC(=O)N[C@H]1CCN(Cc2cc(=O)n3[n-]ccc3n2)[C@@H]1CC	ZINC001489114711	1208627954	/nfs/dbraw/zinc/62/79/54/1208627954.db2.gz	OQZDSOLKJSOHQP-JKSUJKDBSA-N	-1	1	371.441	0.532	10	30		FCEEMM
C=CCCCC(=O)N[C@H]1CCN(C(=O)CCn2cc[n-]c(=O)c2=O)[C@@H]1C	ZINC001345590001	1261746200	/nfs/dbraw/zinc/74/62/00/1261746200.db2.gz	SQKBBQAXAXYREF-KGLIPLIRSA-N	-1	1	362.430	0.389	10	30		FCEEMM
CC#CCS(=O)(=O)c1cccc(C(=O)N(C)C[C@@H](C)c2nn[n-]n2)c1	ZINC001556103150	1268812775	/nfs/dbraw/zinc/81/27/75/1268812775.db2.gz	IXJBNCJSKQDEPM-GFCCVEGCSA-N	-1	1	361.427	0.872	10	30		FCEEMM
CC#CCS(=O)(=O)c1cccc(C(=O)N(C)C[C@H](C)c2nn[n-]n2)c1	ZINC001556103151	1268813266	/nfs/dbraw/zinc/81/32/66/1268813266.db2.gz	IXJBNCJSKQDEPM-LBPRGKRZSA-N	-1	1	361.427	0.872	10	30		FCEEMM
C=C(C)Cn1c(-c2nc(Cl)n[n-]2)nnc1N1CC(=O)N(C)C[C@H]1C	ZINC001341755759	1269188279	/nfs/dbraw/zinc/18/82/79/1269188279.db2.gz	IYWSJOJHSHFXIU-SECBINFHSA-N	-1	1	350.814	0.960	10	30		FCEEMM
C=CC[C@H]([N-]S(=O)(=O)c1nc[nH]c1Br)C(=O)OCC	ZINC001561460145	1269240021	/nfs/dbraw/zinc/24/00/21/1269240021.db2.gz	OTKKSSWNHMKERK-ZETCQYMHSA-N	-1	1	352.210	0.958	10	30		FCEEMM
COc1cccc([C@H](C#N)NC(=O)CNC(=O)c2ncccc2[O-])c1OC	ZINC001565643839	1269486470	/nfs/dbraw/zinc/48/64/70/1269486470.db2.gz	XVZOMKBAEBLMNR-LBPRGKRZSA-N	-1	1	370.365	0.915	10	30		FCEEMM
C=CCCC(=O)N[C@H]1CCN(C(=O)c2[nH]c(=O)[n-]c(=O)c2OC)[C@@H]1CC	ZINC001344756809	1270235537	/nfs/dbraw/zinc/23/55/37/1270235537.db2.gz	QQRHMTOVJLVYLO-WDEREUQCSA-N	-1	1	364.402	0.972	10	30		FCEEMM
CN(C[C@H](O)c1cccc(C#N)c1)C(=O)CNC(=O)c1ncccc1[O-]	ZINC001640916830	1282913841	/nfs/dbraw/zinc/91/38/41/1282913841.db2.gz	VXRXCFNCSJAUFG-HNNXBMFYSA-N	-1	1	354.366	0.581	10	30		FCEEMM
C=CCCCC(=O)N[C@@H]1CN(C(=O)CCn2cc[n-]c(=O)c2=O)C[C@H]1C	ZINC001739539676	1290136398	/nfs/dbraw/zinc/13/63/98/1290136398.db2.gz	NRLNKZRGMBDGDS-ZIAGYGMSSA-N	-1	1	362.430	0.246	10	30		FCEEMM
C#CCC1(C(=O)N2C[C@@H](NC(=O)c3ncccc3[O-])[C@H](OC)C2)CCC1	ZINC001739567782	1290167258	/nfs/dbraw/zinc/16/72/58/1290167258.db2.gz	FCHXBIXBDXQEIO-UKRRQHHQSA-N	-1	1	357.410	0.936	10	30		FCEEMM
C=CCNS(=O)(=O)c1ccc(CC(=O)[N-]O[C@@H](CO)C(C)C)s1	ZINC001298377750	866109437	/nfs/dbraw/zinc/10/94/37/866109437.db2.gz	QWUNDNJSELSYOX-LBPRGKRZSA-N	-1	1	362.473	0.820	10	30		FCEEMM
CSc1nc(C)c(CCC(=O)N2CCN(C(=O)CC#N)CC2)c(=O)[n-]1	ZINC001326397951	870294044	/nfs/dbraw/zinc/29/40/44/870294044.db2.gz	RRRZVCOHDIPDJC-UHFFFAOYSA-N	-1	1	363.443	0.730	10	30		FCEEMM
C=C(C)Cn1c(-c2nc(Cl)n[n-]2)nnc1N1CCN(C(C)=O)CC1	ZINC001343420924	870417245	/nfs/dbraw/zinc/41/72/45/870417245.db2.gz	XNKXZLALWYUAPB-UHFFFAOYSA-N	-1	1	350.814	0.961	10	30		FCEEMM
COC(=O)CC1(NC(=O)c2ccc(C#N)c([O-])c2)CCS(=O)(=O)CC1	ZINC000442931520	490061243	/nfs/dbraw/zinc/06/12/43/490061243.db2.gz	JSTJAAQLHLBMQH-UHFFFAOYSA-N	-1	1	366.395	0.504	10	30		FCEEMM
N#Cc1ccc(S(=O)(=O)N[C@@H](CN2CCCCC2)C(=O)[O-])c(F)c1	ZINC000548540330	490502002	/nfs/dbraw/zinc/50/20/02/490502002.db2.gz	JPZRMUPPZGKMMX-ZDUSSCGKSA-N	-1	1	355.391	0.915	10	30		FCEEMM
CS(=O)(=O)c1cccnc1C[N-]S(=O)(=O)c1ccc(F)cc1C#N	ZINC000486848462	490675879	/nfs/dbraw/zinc/67/58/79/490675879.db2.gz	WSIOEJRJOPZOMH-UHFFFAOYSA-N	-1	1	369.399	0.974	10	30		FCEEMM
CN(C)S(=O)(=O)N1CCC[C@@H](NC(=O)c2cc([O-])cc(C#N)c2)C1	ZINC000588194208	491741840	/nfs/dbraw/zinc/74/18/40/491741840.db2.gz	NOFAGLRDIHXPTB-CYBMUJFWSA-N	-1	1	352.416	0.264	10	30		FCEEMM
Cn1ncc(S(=O)(=O)[N-]CC2CCN(CC#N)CC2)c1C(F)(F)F	ZINC000866960769	665249001	/nfs/dbraw/zinc/24/90/01/665249001.db2.gz	RRJQFRUJZXGHPB-UHFFFAOYSA-N	-1	1	365.381	0.953	10	30		FCEEMM
C#CCN(CC#C)C(=O)C(=O)Nc1ccc(OC)c([N-]S(C)(=O)=O)c1	ZINC000784870048	668679638	/nfs/dbraw/zinc/67/96/38/668679638.db2.gz	ZRIIINBUMMRLML-UHFFFAOYSA-N	-1	1	363.395	0.100	10	30		FCEEMM
C[N-]S(=O)(=O)c1cc(C(=O)N(C)C[C@@H](O)c2cccc(C#N)c2)co1	ZINC000846335713	671102842	/nfs/dbraw/zinc/10/28/42/671102842.db2.gz	MOYUBJYKPLACSI-CQSZACIVSA-N	-1	1	363.395	0.865	10	30		FCEEMM
CC(C)(C)OC(=O)N1CCC(C#CC(=O)NN2CC(=O)[N-]C2=O)CC1	ZINC000847349406	671184573	/nfs/dbraw/zinc/18/45/73/671184573.db2.gz	UAWNARXFCHBABQ-UHFFFAOYSA-N	-1	1	350.375	0.220	10	30		FCEEMM
Cc1ncc(S(=O)(=O)[N-]c2ccc(N3CCNC(=O)C3)cc2)cc1C#N	ZINC000794016588	1201282341	/nfs/dbraw/zinc/28/23/41/1201282341.db2.gz	DFRUTOXOZYJATH-UHFFFAOYSA-N	-1	1	371.422	0.999	10	30		FCEEMM
Cn1cc([C@H]2CS(=O)(=O)CCCN2C(=O)c2ccc(C#N)c([O-])c2)cn1	ZINC001177713018	1206345719	/nfs/dbraw/zinc/34/57/19/1206345719.db2.gz	MVFZKDZJSXWJPI-OAHLLOKOSA-N	-1	1	374.422	0.999	10	30		FCEEMM
N#C[C@]1(c2ccccn2)CCCN(C(=O)CCn2cc[n-]c(=O)c2=O)C1	ZINC000855308035	1209664519	/nfs/dbraw/zinc/66/45/19/1209664519.db2.gz	UPQWZGOEKLTCSU-GOSISDBHSA-N	-1	1	353.382	0.406	10	30		FCEEMM
C=C(C)[C@@H]1OCC[C@@H]1C(=O)NCCNC(=O)c1cnc(C2CC2)[n-]c1=O	ZINC001720102788	1222444954	/nfs/dbraw/zinc/44/49/54/1222444954.db2.gz	DOIPUNLKKHOFDI-JSGCOSHPSA-N	-1	1	360.414	0.887	10	30		FCEEMM
C=CC(C)(C)C(=O)N[C@H]1CCN(C(=O)CCn2cc[n-]c(=O)c2=O)[C@@H]1C	ZINC001520956780	1266051567	/nfs/dbraw/zinc/05/15/67/1266051567.db2.gz	XVGMAGJHCFLUAG-OLZOCXBDSA-N	-1	1	362.430	0.245	10	30		FCEEMM
C=CCCC(=O)N1[C@@H]2CC[C@H]1[C@@H](NC(=O)CCn1cc[n-]c(=O)c1=O)C2	ZINC001291937702	1262615538	/nfs/dbraw/zinc/61/55/38/1262615538.db2.gz	NYBACDOAPDGDNR-RDBSUJKOSA-N	-1	1	360.414	0.141	10	30		FCEEMM
C#C[C@@H]1COCCN1C(=O)CCc1c(C)nc(N2CCOCC2)[n-]c1=O	ZINC001528154202	1266950205	/nfs/dbraw/zinc/95/02/05/1266950205.db2.gz	YDUMTQPNPNYXHL-CQSZACIVSA-N	-1	1	360.414	0.120	10	30		FCEEMM
C=CCn1c(Cc2nnn[n-]2)nnc1N1C[C@@H](C)O[C@](C)(C(F)F)C1	ZINC001338931639	1268123980	/nfs/dbraw/zinc/12/39/80/1268123980.db2.gz	SUKUXSQVGLNUIK-OTYXRUKQSA-N	-1	1	354.365	0.817	10	30		FCEEMM
C=CCn1c(Cc2nn[n-]n2)nnc1N1C[C@@H](C)O[C@](C)(C(F)F)C1	ZINC001338931639	1268123984	/nfs/dbraw/zinc/12/39/84/1268123984.db2.gz	SUKUXSQVGLNUIK-OTYXRUKQSA-N	-1	1	354.365	0.817	10	30		FCEEMM
C=CCn1c(Cc2nnn[n-]2)nnc1N1C[C@H](C)O[C@@](C)(C(F)F)C1	ZINC001338931638	1268124230	/nfs/dbraw/zinc/12/42/30/1268124230.db2.gz	SUKUXSQVGLNUIK-LKFCYVNXSA-N	-1	1	354.365	0.817	10	30		FCEEMM
C=CCn1c(Cc2nn[n-]n2)nnc1N1C[C@H](C)O[C@@](C)(C(F)F)C1	ZINC001338931638	1268124231	/nfs/dbraw/zinc/12/42/31/1268124231.db2.gz	SUKUXSQVGLNUIK-LKFCYVNXSA-N	-1	1	354.365	0.817	10	30		FCEEMM
CCOC(=O)c1nc([C@H](C)NC(=O)C#Cc2ccc3c(c2)OCO3)n[n-]1	ZINC001632567317	1282187436	/nfs/dbraw/zinc/18/74/36/1282187436.db2.gz	JBLHPPLNPANQNZ-JTQLQIEISA-N	-1	1	356.338	0.939	10	30		FCEEMM
CCOC(=O)c1nnc([C@H](C)NC(=O)C#Cc2ccc3c(c2)OCO3)[n-]1	ZINC001632567317	1282187441	/nfs/dbraw/zinc/18/74/41/1282187441.db2.gz	JBLHPPLNPANQNZ-JTQLQIEISA-N	-1	1	356.338	0.939	10	30		FCEEMM
CCOC(=O)c1n[n-]c([C@H](C)NC(=O)C#Cc2ccc3c(c2)OCO3)n1	ZINC001632567317	1282187444	/nfs/dbraw/zinc/18/74/44/1282187444.db2.gz	JBLHPPLNPANQNZ-JTQLQIEISA-N	-1	1	356.338	0.939	10	30		FCEEMM
C=CCCCC(=O)N1C[C@@H](O)[C@H](NC(=O)c2cnc(C3CC3)[n-]c2=O)C1	ZINC001739420160	1289949722	/nfs/dbraw/zinc/94/97/22/1289949722.db2.gz	CVPVBDPOVQWWKV-ZIAGYGMSSA-N	-1	1	360.414	0.717	10	30		FCEEMM
O=C(C#Cc1ccc2c(c1)OCO2)NCc1nc2c(c(=O)[n-]1)COCC2	ZINC001644156190	1290944305	/nfs/dbraw/zinc/94/43/05/1290944305.db2.gz	GZKAVNADXOZPLS-UHFFFAOYSA-N	-1	1	353.334	0.652	10	30		FCEEMM
N#C[C@@]12CN(C(=O)c3ccc4n[n-]c(=S)n4c3)C[C@H]1CS(=O)(=O)C2	ZINC001652520745	1291282005	/nfs/dbraw/zinc/28/20/05/1291282005.db2.gz	FMPHYYBNSNDFRF-HZMBPMFUSA-N	-1	1	363.424	0.028	10	30		FCEEMM
C=C[C@H](CO)[N-]S(=O)(=O)c1cc(C(N)=O)c(Br)cc1F	ZINC001213200484	854530496	/nfs/dbraw/zinc/53/04/96/854530496.db2.gz	YPAOALFXCKPASV-ZCFIWIBFSA-N	-1	1	367.196	0.512	10	30		FCEEMM
N#Cc1ccnc([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCCO2)c1	ZINC000349603079	489325667	/nfs/dbraw/zinc/32/56/67/489325667.db2.gz	ASBIBEDVIIOHGV-UHFFFAOYSA-N	-1	1	374.444	0.442	10	30		FCEEMM
CS(=O)(=O)c1cccnc1C[N-]S(=O)(=O)c1ccc(C#N)cc1F	ZINC000570499482	491244706	/nfs/dbraw/zinc/24/47/06/491244706.db2.gz	NZKOQULYECFOSS-UHFFFAOYSA-N	-1	1	369.399	0.974	10	30		FCEEMM
CCCCCc1cc(C(=O)N2CC(n3cc(C#N)c(=O)[n-]c3=O)C2)n[nH]1	ZINC000600833562	491885758	/nfs/dbraw/zinc/88/57/58/491885758.db2.gz	HZDQYXPONNKAAC-UHFFFAOYSA-N	-1	1	356.386	0.973	10	30		FCEEMM
C=C(C)C[C@@H](NC(C)=O)C(=O)Nc1cc(S(=O)(=O)NC)ccc1[O-]	ZINC000615053841	492070557	/nfs/dbraw/zinc/07/05/57/492070557.db2.gz	KEPULIQYZJOSSQ-CYBMUJFWSA-N	-1	1	355.416	0.710	10	30		FCEEMM
CCO[C@@H]1C[C@]([N-]S(=O)(=O)N(C)C[C@@H](C)C#N)(C(=O)OC)C1(C)C	ZINC000410415929	527984632	/nfs/dbraw/zinc/98/46/32/527984632.db2.gz	FQBHHRGGRDXVNL-ZOWXZIJZSA-N	-1	1	361.464	0.659	10	30		FCEEMM
COCCN1C(=O)C(=CN[C@H](C#N)c2ccc(F)cc2)C(=O)[N-]C1=S	ZINC000730984360	666802314	/nfs/dbraw/zinc/80/23/14/666802314.db2.gz	BXWPJNCIFIVRKQ-KIWPFMIBSA-N	-1	1	362.386	0.754	10	30		FCEEMM
C=CCOC[C@@H]([N-]S(=O)(=O)c1c(C)nn(C)c1Cl)C(=O)OC	ZINC000795404799	669031238	/nfs/dbraw/zinc/03/12/38/669031238.db2.gz	GETSWCPQZBGWPW-SECBINFHSA-N	-1	1	351.812	0.404	10	30		FCEEMM
C#C[C@@H](CO)NC(=O)C[N-]S(=O)(=O)c1c(Cl)cccc1Cl	ZINC000854766525	671601386	/nfs/dbraw/zinc/60/13/86/671601386.db2.gz	SEKBXWHKZUGQLB-QMMMGPOBSA-N	-1	1	351.211	0.382	10	30		FCEEMM
C=C(C)CO[N-]C(=O)[C@@H]1CS(=O)(=O)CC12CN(C(=O)OC(C)(C)C)C2	ZINC000855026597	671623953	/nfs/dbraw/zinc/62/39/53/671623953.db2.gz	JUWVRJPINYIWDG-LBPRGKRZSA-N	-1	1	374.459	0.892	10	30		FCEEMM
CC#CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCOC[C@@H]1c1nn[n-]n1	ZINC001170383139	1201210746	/nfs/dbraw/zinc/21/07/46/1201210746.db2.gz	LQLUFWKXEPUGNB-VXGBXAGGSA-N	-1	1	364.406	0.406	10	30		FCEEMM
C=C(C)C[C@@H](CO)NC(=O)CCc1c(C)nc(N2CCOCC2)[n-]c1=O	ZINC001175916997	1206309007	/nfs/dbraw/zinc/30/90/07/1206309007.db2.gz	GCLKIXVEHGIXGG-AWEZNQCLSA-N	-1	1	364.446	0.703	10	30		FCEEMM
Cn1[n-]cc2c(=NC(=O)C(=O)N3CCc4c(CC#N)cccc4C3)ccnc1-2	ZINC000862174795	1209899897	/nfs/dbraw/zinc/89/98/97/1209899897.db2.gz	NASCDTRVKXWHIE-UHFFFAOYSA-N	-1	1	374.404	0.931	10	30		FCEEMM
C=C(C)C[C@H](NC(C)=O)C(=O)OCC(=O)[N-]C(=O)c1ccc(OC)cc1	ZINC000849959956	1245420306	/nfs/dbraw/zinc/42/03/06/1245420306.db2.gz	NNDWAINCAHRWDJ-HNNXBMFYSA-N	-1	1	362.382	0.966	10	30		FCEEMM
C#CCn1ccc(CN(CC)C(=O)NCc2nc3c(c(=O)[n-]2)COCC3)n1	ZINC001235542181	1259575761	/nfs/dbraw/zinc/57/57/61/1259575761.db2.gz	AQVHMZZLDGFPCP-UHFFFAOYSA-N	-1	1	370.413	0.816	10	30		FCEEMM
C#CCCCC(=O)N[C@@H]1CN(C(=O)c2cnc(C3CC3)[n-]c2=O)C[C@@H]1O	ZINC001289605905	1262267936	/nfs/dbraw/zinc/26/79/36/1262267936.db2.gz	XHWBIOVJADJADU-KGLIPLIRSA-N	-1	1	358.398	0.165	10	30		FCEEMM
C#CCO[C@H](C)C(=O)N1C[C@@H]2CN(C(=O)c3ncccc3[O-])C[C@]2(C)C1	ZINC001290815298	1262512722	/nfs/dbraw/zinc/51/27/22/1262512722.db2.gz	UJAHFIOMFNZCMJ-LPMFXHHGSA-N	-1	1	357.410	0.746	10	30		FCEEMM
C#CCCCC(=O)N[C@H]1C[C@H]2CC[C@@H]1N2C(=O)c1cc(=O)n2[n-]cnc2n1	ZINC001291844397	1262598001	/nfs/dbraw/zinc/59/80/01/1262598001.db2.gz	RPEFLANNAOTXND-DYEKYZERSA-N	-1	1	368.397	0.083	10	30		FCEEMM
C#CCO[C@@H](C)C(=O)N[C@]12CCC[C@H]1CN(C(=O)c1ncccc1[O-])C2	ZINC001522370721	1266521214	/nfs/dbraw/zinc/52/12/14/1266521214.db2.gz	UBHZRHVRFNRNSX-NJSLBKSFSA-N	-1	1	357.410	0.936	10	30		FCEEMM
C=CCCC[C@H]([N-]S(=O)(=O)c1cn(CC)nc1[N+](=O)[O-])C(=O)OC	ZINC001561929031	1269290888	/nfs/dbraw/zinc/29/08/88/1269290888.db2.gz	CJZFCCASNOLIKD-JTQLQIEISA-N	-1	1	360.392	0.987	10	30		FCEEMM
C=C(C)[C@@H](CC(=O)N[C@@H]1CN(C(=O)c2ncccc2[O-])C[C@H]1O)OCC	ZINC001735752602	1288849689	/nfs/dbraw/zinc/84/96/89/1288849689.db2.gz	IPJLYIFFMGNYHI-BPLDGKMQSA-N	-1	1	363.414	0.460	10	30		FCEEMM
C=C[C@@H]1OCC[C@H]1C(=O)NCCOCCN(C)C(=O)c1ncccc1[O-]	ZINC001701548158	1289659866	/nfs/dbraw/zinc/65/98/66/1289659866.db2.gz	AHMVPFRAIPZCKS-HIFRSBDPSA-N	-1	1	363.414	0.583	10	30		FCEEMM
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cnncc3[O-])CC2)cc1	ZINC001625121411	1290320032	/nfs/dbraw/zinc/32/00/32/1290320032.db2.gz	RZWDAKRZNVGMJW-UHFFFAOYSA-N	-1	1	373.394	0.201	10	30		FCEEMM
COc1c(=O)[n-]c(=O)[nH]c1C(=O)N1[C@@H]2CC[C@H]1[C@H](NC(=O)C#CC(C)C)C2	ZINC001740351296	1290538153	/nfs/dbraw/zinc/53/81/53/1290538153.db2.gz	BOTBPDUOCVEMFW-UTUOFQBUSA-N	-1	1	374.397	0.418	10	30		FCEEMM
N#Cc1ccc(N[C@H]2CCCN(C(=O)CCn3cc[n-]c(=O)c3=O)C2)nc1	ZINC001646095788	1291058276	/nfs/dbraw/zinc/05/82/76/1291058276.db2.gz	MZXIYFBXVFAAGT-AWEZNQCLSA-N	-1	1	368.397	0.296	10	30		FCEEMM
Cc1nc(S(=O)(=O)NCCC(=O)[N-]Oc2cccc(C#N)c2)cn1C	ZINC001648729320	1291139143	/nfs/dbraw/zinc/13/91/43/1291139143.db2.gz	IAJRLYUYFMHRJN-UHFFFAOYSA-N	-1	1	363.399	0.379	10	30		FCEEMM