smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@H](OC(=O)CC[C@H]1NC(=O)[N-]C1=O)C(=O)Nc1ccccc1C#N	ZINC000012946032	436056080	/nfs/dbraw/zinc/05/60/80/436056080.db2.gz	RDPXNEJUSKSNSV-JOYOIKCWSA-N	-1	3	344.327	0.417	50	30		ECEAHM
CC(=O)N1CCN(C(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)CC1	ZINC000044874850	436351467	/nfs/dbraw/zinc/35/14/67/436351467.db2.gz	RGTIQWKVVJUBSC-UHFFFAOYSA-N	-1	3	330.388	0.487	50	30		ECEAHM
Cc1ncc(C(=O)N2CCN(Cc3ccccc3C#N)CC2)c(=O)[n-]1	ZINC000092003838	436465509	/nfs/dbraw/zinc/46/55/09/436465509.db2.gz	ZDUQYOHIYPHIFX-UHFFFAOYSA-N	-1	3	337.383	0.908	50	30		ECEAHM
C=CCN1C[C@@]2(C(=O)[O-])CN(C(=O)CN3CCCCCC3)C[C@H]2C1=O	ZINC000072475595	216252855	/nfs/dbraw/zinc/25/28/55/216252855.db2.gz	LLEWGFCRKFVWCL-KBXCAEBGSA-N	-1	3	349.431	0.420	50	30		ECEAHM
O=C(CN1C(=O)C2(OCCO2)c2cc(Br)ccc21)N[O-]	ZINC000004062815	435978552	/nfs/dbraw/zinc/97/85/52/435978552.db2.gz	DDNUPCQCTVYXNK-UHFFFAOYSA-N	-1	3	343.133	0.501	50	30		ECEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NCc1nnc2n1CCC2	ZINC000048230878	436444977	/nfs/dbraw/zinc/44/49/77/436444977.db2.gz	QFJBTPXJRIHZDP-UHFFFAOYSA-N	-1	3	340.387	0.650	50	30		ECEAHM
CC(C)[C@@H](C#N)NC(=O)CNC(=O)c1c[n-]c2ccccc2c1=O	ZINC000069652741	435954091	/nfs/dbraw/zinc/95/40/91/435954091.db2.gz	ICFJBVNJAXPAPC-CQSZACIVSA-N	-1	3	326.356	0.922	50	30		ECEAHM
CC(=NN=Cc1ccc(O)cc1[O-])c1nnn(-c2nonc2N)c1C	ZINC000252611713	436837798	/nfs/dbraw/zinc/83/77/98/436837798.db2.gz	IMBPHUZPTADYRP-UHFFFAOYSA-N	-1	3	342.319	0.795	50	30		ECEAHM
N#Cc1ccc(NCC(=O)N2CC[C@H](c3cc(=O)[n-]c(N)n3)C2)cc1	ZINC000585129126	439632380	/nfs/dbraw/zinc/63/23/80/439632380.db2.gz	YOFSFEBCABDWQV-LBPRGKRZSA-N	-1	3	338.371	1.064	50	30		ECEAHM
C=CCN1CC2(CCC1=O)CCN(C(=O)[C@@H](N)CCC(=O)[O-])CC2	ZINC000091635609	436456397	/nfs/dbraw/zinc/45/63/97/436456397.db2.gz	CEBDYNZBMMXJFN-ZDUSSCGKSA-N	-1	3	337.420	0.596	50	30		ECEAHM
CN1CCN(CC[N-]S(=O)(=O)c2ccc(C#N)cc2F)CC1	ZINC000195574124	436693557	/nfs/dbraw/zinc/69/35/57/436693557.db2.gz	BXIFJHNMMIOJGN-UHFFFAOYSA-N	-1	3	326.397	0.223	50	30		ECEAHM
C[C@@H](OC(=O)CC[C@H]1NC(=O)[N-]C1=O)C(=O)Nc1ccccc1C#N	ZINC000012946027	436057381	/nfs/dbraw/zinc/05/73/81/436057381.db2.gz	RDPXNEJUSKSNSV-BXKDBHETSA-N	-1	3	344.327	0.417	50	30		ECEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@H]1CCCCNC1=O	ZINC000047172756	436413519	/nfs/dbraw/zinc/41/35/19/436413519.db2.gz	MSRRNBAFSYXITA-AWEZNQCLSA-N	-1	3	330.388	0.581	50	30		ECEAHM
Cc1c(CN2CCC3(CC2)NC(=O)C[C@H]3C(=O)[O-])cc(C#N)n1C	ZINC000091713612	218053599	/nfs/dbraw/zinc/05/35/99/218053599.db2.gz	PWXDYJNDKBJBMZ-AWEZNQCLSA-N	-1	3	330.388	0.761	50	30		ECEAHM
C=CCN1C[C@@]2(C(=O)[O-])CN(CCn3cc(Cl)cn3)C[C@H]2C1=O	ZINC000077471353	436239381	/nfs/dbraw/zinc/23/93/81/436239381.db2.gz	XNKLMOIUXLGPPC-WFASDCNBSA-N	-1	3	338.795	0.568	50	30		ECEAHM
C#CC[C@@H]([N-]S(=O)(=O)c1ccc(Br)cc1F)C(N)=O	ZINC000097097224	436538207	/nfs/dbraw/zinc/53/82/07/436538207.db2.gz	KFWPJMZHNURTTN-SECBINFHSA-N	-1	3	349.181	0.744	50	30		ECEAHM
C#CCOc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)[O-])N(C)C2)ccc1OC	ZINC000426575117	438067140	/nfs/dbraw/zinc/06/71/40/438067140.db2.gz	ZODRODUWWBABKG-OLZOCXBDSA-N	-1	3	332.356	0.594	50	30		ECEAHM
CN1CCN(CC[N-]S(=O)(=O)c2cccc(F)c2C#N)CC1	ZINC000170603644	436946345	/nfs/dbraw/zinc/94/63/45/436946345.db2.gz	SDGFJDFNHJIAHA-UHFFFAOYSA-N	-1	3	326.397	0.223	50	30		ECEAHM
Cn1c(CNC(=O)c2cccs2)nnc1SCC(=O)N[O-]	ZINC000004270216	210156806	/nfs/dbraw/zinc/15/68/06/210156806.db2.gz	SDKHMGRCFRTKHA-UHFFFAOYSA-N	-1	3	327.391	0.404	50	30		ECEAHM
C=CCOc1ccc(NS(=O)(=O)c2c(C)[nH]c(=O)[n-]c2=O)cc1	ZINC000033330759	436252989	/nfs/dbraw/zinc/25/29/89/436252989.db2.gz	BDGYYTUIKNISPC-UHFFFAOYSA-N	-1	3	337.357	0.737	50	30		ECEAHM
Cn1c(=O)[nH]c(=O)c2nc(CC(=O)c3ccc(C#N)cc3)c(=O)[n-]c21	ZINC000585152540	439635904	/nfs/dbraw/zinc/63/59/04/439635904.db2.gz	ZAVGMGKVQWKZHH-WDZFZDKYSA-N	-1	3	337.295	0.650	50	30		ECEAHM
COC(=O)c1cc(C=Nn2cnnc2)cc(C=Nn2cnnc2)c1[O-]	ZINC000244707987	545934520	/nfs/dbraw/zinc/93/45/20/545934520.db2.gz	KLISLHSUTPRBQC-UHFFFAOYSA-N	-1	3	340.303	0.126	50	30		ECEAHM
COc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]C1(C#N)CCOCC1	ZINC000095944042	436499549	/nfs/dbraw/zinc/49/95/49/436499549.db2.gz	PEEWKGCUSNOGDO-UHFFFAOYSA-N	-1	3	341.345	0.954	50	30		ECEAHM
C=CCN1CC2(CCC1=O)CCN(C(=O)C[C@H]1NC(=O)[N-]C1=O)CC2	ZINC000091656732	218041477	/nfs/dbraw/zinc/04/14/77/218041477.db2.gz	IASHBDVSDPTUJQ-GFCCVEGCSA-N	-1	3	348.403	0.002	50	30		ECEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1cnn(CC(N)=O)c1	ZINC000047235219	436413108	/nfs/dbraw/zinc/41/31/08/436413108.db2.gz	LBFMYVLFGIKCJU-UHFFFAOYSA-N	-1	3	342.359	0.117	50	30		ECEAHM
Nn1c(SCC(=O)Nc2nc[nH]n2)nnc1-c1ccccc1[O-]	ZINC000020508399	527583141	/nfs/dbraw/zinc/58/31/41/527583141.db2.gz	DOJLGJVMLZBSCX-UHFFFAOYSA-N	-1	3	332.349	0.863	50	30		ECEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H](C)CN1CCOCC1	ZINC000047161642	436411948	/nfs/dbraw/zinc/41/19/48/436411948.db2.gz	PHXIJZHNSPHWHH-LBPRGKRZSA-N	-1	3	346.431	0.633	50	30		ECEAHM
CNC(=O)C1CCN(C(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)CC1	ZINC000023180821	212358615	/nfs/dbraw/zinc/35/86/15/212358615.db2.gz	JFBHQVOBBBLKGS-UHFFFAOYSA-N	-1	3	344.415	0.781	50	30		ECEAHM
C=CCn1cc(CN2C[C@@H]3CN(C(=O)C4CC4)C[C@]3(C(=O)[O-])C2)cn1	ZINC000065410220	258012062	/nfs/dbraw/zinc/01/20/62/258012062.db2.gz	OYXRRGNMWPPNEI-CRAIPNDOSA-N	-1	3	344.415	0.824	50	30		ECEAHM
CC[C@H](Cn1ccc2[n-]c(=O)c(C#N)cc2c1=O)N1CCOCC1	ZINC000067562443	280867985	/nfs/dbraw/zinc/86/79/85/280867985.db2.gz	CVXXDINWKMHIFV-CYBMUJFWSA-N	-1	3	328.372	0.672	50	30		ECEAHM
C=CCNC(=O)NC(=O)CN1CCN(C(=O)c2ccc([O-])cc2)CC1	ZINC000072311922	436043156	/nfs/dbraw/zinc/04/31/56/436043156.db2.gz	PFOSNEVSAQUXSM-UHFFFAOYSA-N	-1	3	346.387	0.162	50	30		ECEAHM
C#CCNC(=O)CN1CCN(C(=O)c2cc([O-])ccc2Cl)CC1	ZINC000408516912	438581282	/nfs/dbraw/zinc/58/12/82/438581282.db2.gz	DZLWZEHMBRDRCT-UHFFFAOYSA-N	-1	3	335.791	0.553	50	30		ECEAHM
C=CCN1C[C@@]2(C(=O)[O-])CN(Cc3cnn(C)c3C3CC3)C[C@H]2C1=O	ZINC000072432016	216225149	/nfs/dbraw/zinc/22/51/49/216225149.db2.gz	QAVMUFWTDDAKCC-KSSFIOAISA-N	-1	3	344.415	0.829	50	30		ECEAHM
N#Cc1ccc(NCC(=O)N2CC[C@@H](c3cc(=O)[n-]c(N)n3)C2)cc1	ZINC000585129125	439632066	/nfs/dbraw/zinc/63/20/66/439632066.db2.gz	YOFSFEBCABDWQV-GFCCVEGCSA-N	-1	3	338.371	1.064	50	30		ECEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NCCNc1cnccn1	ZINC000046864635	213813769	/nfs/dbraw/zinc/81/37/69/213813769.db2.gz	WUMDOHZUSPVZAB-UHFFFAOYSA-N	-1	3	340.387	0.814	50	30		ECEAHM
Cc1ncc(C(=O)NC2CCN(c3ncccc3C#N)CC2)c(=O)[n-]1	ZINC000223682536	436707818	/nfs/dbraw/zinc/70/78/18/436707818.db2.gz	UACNFFZLWLKLDO-UHFFFAOYSA-N	-1	3	338.371	0.744	50	30		ECEAHM
CCC#CCN1CCN(c2cc(NCCO)ncn2)C[C@@H](C(=O)[O-])C1	ZINC000217788794	241274534	/nfs/dbraw/zinc/27/45/34/241274534.db2.gz	DMVMTJABAVSXOT-AWEZNQCLSA-N	-1	3	347.419	0.117	50	30		ECEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NCCNc1ncccn1	ZINC000047992613	436435583	/nfs/dbraw/zinc/43/55/83/436435583.db2.gz	FAENMJJAOXTLIN-UHFFFAOYSA-N	-1	3	340.387	0.814	50	30		ECEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NCCCn1cncn1	ZINC000041862723	436286816	/nfs/dbraw/zinc/28/68/16/436286816.db2.gz	QJAPDRMURHLEJL-UHFFFAOYSA-N	-1	3	328.376	0.594	50	30		ECEAHM
C=CCN(C)CCN(CC)C(=O)c1ccc(S(=O)(=O)[N-]C)nc1	ZINC000576099542	438767724	/nfs/dbraw/zinc/76/77/24/438767724.db2.gz	ADZRDMAEYKWZOL-UHFFFAOYSA-N	-1	3	340.449	0.570	50	30		ECEAHM
Cc1nc(C(=O)N[C@@H]2CCCN([O-])C2=O)nn1-c1ccc(F)cc1	ZINC000816752535	587323314	/nfs/dbraw/zinc/32/33/14/587323314.db2.gz	HNONQTPZVLYGLN-GFCCVEGCSA-N	-1	3	333.323	0.825	50	30		ECEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H]1CCCCNC1=O	ZINC000047172755	213834502	/nfs/dbraw/zinc/83/45/02/213834502.db2.gz	MSRRNBAFSYXITA-CQSZACIVSA-N	-1	3	330.388	0.581	50	30		ECEAHM
Nn1cnnc1N=NCc1cc(I)ccc1[O-]	ZINC000098086393	219081207	/nfs/dbraw/zinc/08/12/07/219081207.db2.gz	JUMIACXAKSYICJ-UUILKARUSA-N	-1	3	344.116	0.748	50	30		ECEAHM
CCn1c(CNC(=O)c2cccs2)nnc1SCC(=O)N[O-]	ZINC000004270218	210157398	/nfs/dbraw/zinc/15/73/98/210157398.db2.gz	KZOPACKPBAQKCZ-UHFFFAOYSA-N	-1	3	341.418	0.887	50	30		ECEAHM
CCOC(=O)Cc1cc(=O)[n-]c(NC(=N)Nc2ccccc2OC)n1	ZINC000020064248	520904118	/nfs/dbraw/zinc/90/41/18/520904118.db2.gz	WLFWTNUEPUYITI-UHFFFAOYSA-N	-1	3	345.359	0.942	50	30		ECEAHM
CCC#CCN1CCN(c2cc(NCCO)ncn2)C[C@H](C(=O)[O-])C1	ZINC000097759438	219055427	/nfs/dbraw/zinc/05/54/27/219055427.db2.gz	DMVMTJABAVSXOT-CQSZACIVSA-N	-1	3	347.419	0.117	50	30		ECEAHM
CC(=O)N1C[C@H]2CN(Cc3cc(C#CCO)cs3)C[C@@]2(C(=O)[O-])C1	ZINC000096162489	436517518	/nfs/dbraw/zinc/51/75/18/436517518.db2.gz	ZNIMSVJTIARGIM-RHSMWYFYSA-N	-1	3	348.424	0.457	50	30		ECEAHM
COc1ccc(CNC(=S)NN=Cc2c(C)[nH]c(=O)[n-]c2=O)cc1	ZINC000017992235	436103413	/nfs/dbraw/zinc/10/34/13/436103413.db2.gz	BWFQKUQTRAXFGZ-CAOOACKPSA-N	-1	3	347.400	0.378	50	30		ECEAHM
CCn1cnnc1CNC(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C	ZINC000047200826	436413171	/nfs/dbraw/zinc/41/31/71/436413171.db2.gz	PTFKVBJJIGXGEO-UHFFFAOYSA-N	-1	3	328.376	0.724	50	30		ECEAHM
COC(=O)C(C#N)=N[N-]c1ccc(S(=O)(=O)N2CCCC2)cc1	ZINC000000358188	435951956	/nfs/dbraw/zinc/95/19/56/435951956.db2.gz	RLPIXPBKJOCQKR-GHRIWEEISA-N	-1	3	336.373	0.936	50	30		ECEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@H](C)CN1CCOCC1	ZINC000047161643	436412609	/nfs/dbraw/zinc/41/26/09/436412609.db2.gz	PHXIJZHNSPHWHH-GFCCVEGCSA-N	-1	3	346.431	0.633	50	30		ECEAHM
COC(=O)C(C#N)=N[N-]c1ccc(S(=O)(=O)N2CCCC2)cc1	ZINC000252462318	436831226	/nfs/dbraw/zinc/83/12/26/436831226.db2.gz	RLPIXPBKJOCQKR-UHFFFAOYSA-N	-1	3	336.373	0.936	50	30		ECEAHM
C#CCNC(=O)C[N-]S(=O)(=O)c1ccc(Br)s1	ZINC000051158619	214080413	/nfs/dbraw/zinc/08/04/13/214080413.db2.gz	ZWSJBMFPSADWQD-UHFFFAOYSA-N	-1	3	337.220	0.538	50	30		ECEAHM
COc1cc(C=NNC(=N)N)cc(I)c1[O-]	ZINC000098087432	219082061	/nfs/dbraw/zinc/08/20/61/219082061.db2.gz	IAARJPVOQACLTR-PQMHYQBVSA-N	-1	3	334.117	0.822	50	30		ECEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NCCc1cnn(C)c1	ZINC000042729833	436314894	/nfs/dbraw/zinc/31/48/94/436314894.db2.gz	UXNLDRCLHWYAFC-UHFFFAOYSA-N	-1	3	327.388	0.888	50	30		ECEAHM
C=CCN1C[C@@]2(C(=O)[O-])CN(C(=O)CN(C)C3CCCC3)C[C@H]2C1=O	ZINC000072475459	216253111	/nfs/dbraw/zinc/25/31/11/216253111.db2.gz	HJVMWSARAQLFMR-KBXCAEBGSA-N	-1	3	349.431	0.418	50	30		ECEAHM
C[C@H](OC(=O)CC[C@@H]1NC(=O)[N-]C1=O)C(=O)Nc1ccccc1C#N	ZINC000012946022	436057895	/nfs/dbraw/zinc/05/78/95/436057895.db2.gz	RDPXNEJUSKSNSV-CABZTGNLSA-N	-1	3	344.327	0.417	50	30		ECEAHM
CNC(=O)[C@H]1CCCCN1C(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C	ZINC000048236539	436444504	/nfs/dbraw/zinc/44/45/04/436444504.db2.gz	KEDZYTSVARRYCF-OAHLLOKOSA-N	-1	3	344.415	0.923	50	30		ECEAHM
C#CCNC(=O)C[N-]S(=O)(=O)c1ccc(Br)cc1F	ZINC000097097256	436538361	/nfs/dbraw/zinc/53/83/61/436538361.db2.gz	QFTUVRWFIQAMGS-UHFFFAOYSA-N	-1	3	349.181	0.616	50	30		ECEAHM
CCNC(=O)COc1ccc(C=NN2CC(=O)[N-]C2=O)cc1OC	ZINC000254822283	436849918	/nfs/dbraw/zinc/84/99/18/436849918.db2.gz	AQNNORWAXBOCGS-UHFFFAOYSA-N	-1	3	334.332	0.096	50	30		ECEAHM
COc1cc(C=NNC2=c3ccccc3=NC2=O)cc(OC)c1[O-]	ZINC000261095469	436877999	/nfs/dbraw/zinc/87/79/99/436877999.db2.gz	FHXJMTSRDQRRCZ-UHFFFAOYSA-N	-1	3	325.324	0.301	50	30		ECEAHM
CC[C@@H](Cn1ccc2[n-]c(=O)c(C#N)cc2c1=O)N1CCOCC1	ZINC000067562438	276528758	/nfs/dbraw/zinc/52/87/58/276528758.db2.gz	CVXXDINWKMHIFV-ZDUSSCGKSA-N	-1	3	328.372	0.672	50	30		ECEAHM
N#Cc1cccnc1N1CCN(Cc2oc(CO)cc(=O)c2[O-])CC1	ZINC000012601608	436054838	/nfs/dbraw/zinc/05/48/38/436054838.db2.gz	WCCCRRDTQWWGMB-UHFFFAOYSA-N	-1	3	342.355	0.427	50	30		ECEAHM
C/C(=N/N=C/c1ccc(O)cc1[O-])c1nnn(-c2nonc2N)c1C	ZINC000033154748	202251901	/nfs/dbraw/zinc/25/19/01/202251901.db2.gz	IMBPHUZPTADYRP-HVUPIGRASA-N	-1	3	342.319	0.795	50	30		ECEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nnc2ccccn21	ZINC000046083044	436385385	/nfs/dbraw/zinc/38/53/85/436385385.db2.gz	LPLJTXGDPALEEI-UHFFFAOYSA-N	-1	3	336.355	1.477	50	30		ECEAHM
CNC(=O)[C@@H]1CCCCN1C(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C	ZINC000048236541	202594944	/nfs/dbraw/zinc/59/49/44/202594944.db2.gz	KEDZYTSVARRYCF-HNNXBMFYSA-N	-1	3	344.415	0.923	50	30		ECEAHM
C#CC[N-]S(=O)(=O)c1cc2c(cc1Br)NC(=O)CO2	ZINC000044914298	436353594	/nfs/dbraw/zinc/35/35/94/436353594.db2.gz	YQSIVIHCDGWROE-UHFFFAOYSA-N	-1	3	345.174	0.692	50	30		ECEAHM
COc1ccccc1-c1nc(NC(=O)CN(C)S(C)(=O)=O)n[n-]1	ZINC000058290187	436623373	/nfs/dbraw/zinc/62/33/73/436623373.db2.gz	RZEGJCLJTHVUEA-UHFFFAOYSA-N	-1	3	339.377	0.960	50	30		ECEAHM
CC(C)[C@H](C#N)NC(=O)CNC(=O)c1c[n-]c2ccccc2c1=O	ZINC000069652743	435955316	/nfs/dbraw/zinc/95/53/16/435955316.db2.gz	ICFJBVNJAXPAPC-AWEZNQCLSA-N	-1	3	326.356	0.922	50	30		ECEAHM
C=CCc1ccccc1OCCN(C)C(=O)c1cc(=O)[n-]c(=O)[nH]1	ZINC000055341722	519142821	/nfs/dbraw/zinc/14/28/21/519142821.db2.gz	BEBUIMGTWKRJNM-UHFFFAOYSA-N	-1	3	329.356	0.943	50	30		ECEAHM
C=CCn1c(CN2C[C@H]3C(=O)NC[C@@]3(C(=O)[O-])C2)nc2ccccc21	ZINC000072408587	216199821	/nfs/dbraw/zinc/19/98/21/216199821.db2.gz	UMOJXIBWXUHUIO-KPZWWZAWSA-N	-1	3	340.383	0.855	50	30		ECEAHM
COc1ccc(C=[NH+][N-]c2nnc(SCC(N)=O)[n-]2)cc1OC	ZINC000006246898	523450047	/nfs/dbraw/zinc/45/00/47/523450047.db2.gz	HCSLNTGOKWHOOB-GIDUJCDVSA-N	-1	3	336.377	0.845	50	30		ECEAHM
COc1ccc(C=NNc2nnc(SCC(N)=O)[n-]2)cc1OC	ZINC000006246898	523450055	/nfs/dbraw/zinc/45/00/55/523450055.db2.gz	HCSLNTGOKWHOOB-GIDUJCDVSA-N	-1	3	336.377	0.845	50	30		ECEAHM
C#CC[C@@H]([N-]S(=O)(=O)c1ccc(F)cc1Br)C(N)=O	ZINC000089261458	201370641	/nfs/dbraw/zinc/37/06/41/201370641.db2.gz	VSFGPTVOTNMCMQ-SECBINFHSA-N	-1	3	349.181	0.744	50	30		ECEAHM
COC(=O)C(C#N)=N[N-]c1ccc(S(=O)(=O)N2CCCC2)cc1	ZINC000012403973	436050139	/nfs/dbraw/zinc/05/01/39/436050139.db2.gz	RLPIXPBKJOCQKR-LGMDPLHJSA-N	-1	3	336.373	0.936	50	30		ECEAHM
C[C@@H](OC(=O)CC[C@@H]1NC(=O)[N-]C1=O)C(=O)Nc1ccccc1C#N	ZINC000012946017	436057907	/nfs/dbraw/zinc/05/79/07/436057907.db2.gz	RDPXNEJUSKSNSV-SKDRFNHKSA-N	-1	3	344.327	0.417	50	30		ECEAHM
CCOc1cc(C=[NH+][N-]c2nnc(SCC(N)=O)[n-]2)ccc1O	ZINC000020175752	520642284	/nfs/dbraw/zinc/64/22/84/520642284.db2.gz	XQJPETKRGHTIIE-GIDUJCDVSA-N	-1	3	336.377	0.932	50	30		ECEAHM
CCOc1cc(C=NNc2nnc(SCC(N)=O)[n-]2)ccc1O	ZINC000020175752	520642285	/nfs/dbraw/zinc/64/22/85/520642285.db2.gz	XQJPETKRGHTIIE-GIDUJCDVSA-N	-1	3	336.377	0.932	50	30		ECEAHM
C#CC[C@H]([N-]S(=O)(=O)c1ccc(F)cc1Br)C(N)=O	ZINC000089261456	201370225	/nfs/dbraw/zinc/37/02/25/201370225.db2.gz	VSFGPTVOTNMCMQ-VIFPVBQESA-N	-1	3	349.181	0.744	50	30		ECEAHM
COC(=O)Cc1cc(=O)[n-]c(NC(=N)Nc2ccccc2OC)n1	ZINC000002484489	435966123	/nfs/dbraw/zinc/96/61/23/435966123.db2.gz	MGFMZQPFCZUPQV-UHFFFAOYSA-N	-1	3	331.332	0.552	50	30		ECEAHM
C#CCN1CCC(C(=O)NCCNC(=O)c2ccc([O-])cc2)CC1	ZINC000065403740	436658658	/nfs/dbraw/zinc/65/86/58/436658658.db2.gz	XNZAFXPEYVSLJS-UHFFFAOYSA-N	-1	3	329.400	0.583	50	30		ECEAHM
C=CCOc1ccc(CN2C[C@H]3C(=O)NC[C@@]3(C(=O)[O-])C2)cc1OC	ZINC000072478079	216257142	/nfs/dbraw/zinc/25/71/42/216257142.db2.gz	XLOGCIAYRHDNKX-SCLBCKFNSA-N	-1	3	346.383	0.893	50	30		ECEAHM
N#Cc1ccc(S(=O)(=O)N2CC[C@H](n3c([O-])coc3=O)C2)cc1	ZINC000225704250	436713909	/nfs/dbraw/zinc/71/39/09/436713909.db2.gz	JBMLHJRNIBNSMW-NSHDSACASA-N	-1	3	335.341	0.300	50	30		ECEAHM
COCc1cc(=O)[n-]c(N2CC[C@@H](Nc3cc(C#N)ncn3)C2)n1	ZINC000952995584	612140852	/nfs/dbraw/zinc/14/08/52/612140852.db2.gz	QISIPRZAPBKPON-SNVBAGLBSA-N	-1	3	327.348	0.681	50	30		ECEAHM
C#CCNS(=O)(=O)c1ccc(C(=O)Nc2ncccc2[O-])cc1	ZINC000009338633	211070811	/nfs/dbraw/zinc/07/08/11/211070811.db2.gz	ISPGEPFKANRLGC-UHFFFAOYSA-N	-1	3	331.353	0.951	50	30		ECEAHM
N#Cc1ccccc1S(=O)(=O)N1CCC(n2c([O-])coc2=O)CC1	ZINC000245026605	436760474	/nfs/dbraw/zinc/76/04/74/436760474.db2.gz	NCULVUWWHGUZCN-UHFFFAOYSA-N	-1	3	349.368	0.690	50	30		ECEAHM
CC(=O)N1CCC(=N[N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1	ZINC000004863681	210305426	/nfs/dbraw/zinc/30/54/26/210305426.db2.gz	BNUSEXGFSLACQH-UHFFFAOYSA-N	-1	3	340.361	0.871	50	30		ECEAHM
CN1CCN(C)[C@H](C[N-]S(=O)(=O)c2ccc(C#N)cc2Cl)C1	ZINC000096001962	436503689	/nfs/dbraw/zinc/50/36/89/436503689.db2.gz	PXNVXTZGVQOMRZ-GFCCVEGCSA-N	-1	3	342.852	0.736	50	30		ECEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@H](C)Cn1cncn1	ZINC000065535291	436667126	/nfs/dbraw/zinc/66/71/26/436667126.db2.gz	LPSCUBDFTZJLBP-SNVBAGLBSA-N	-1	3	328.376	0.592	50	30		ECEAHM
Cc1nc(C(=O)N[C@H]2CCCN([O-])C2=O)nn1-c1ccc(F)cc1	ZINC000816752536	587323386	/nfs/dbraw/zinc/32/33/86/587323386.db2.gz	HNONQTPZVLYGLN-LBPRGKRZSA-N	-1	3	333.323	0.825	50	30		ECEAHM
N#Cc1ccc(N2CCCN(C(=O)C[C@@H]3NC(=O)[N-]C3=O)CC2)cc1	ZINC000046848225	436402072	/nfs/dbraw/zinc/40/20/72/436402072.db2.gz	XRCDGHMHFQFCLT-AWEZNQCLSA-N	-1	3	341.371	0.195	50	30		ECEAHM
CC(=O)N1CCC(NC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)CC1	ZINC000048236036	436444604	/nfs/dbraw/zinc/44/46/04/436444604.db2.gz	XQFAHQVJIBCLAT-UHFFFAOYSA-N	-1	3	344.415	0.923	50	30		ECEAHM
CN1CCN(Cc2ccc(Cn3cc(C#N)c(=O)[n-]c3=O)cc2)CC1	ZINC000069161913	215367383	/nfs/dbraw/zinc/36/73/83/215367383.db2.gz	IQPGWMLZRFGQTJ-UHFFFAOYSA-N	-1	3	339.399	0.616	50	30		ECEAHM
C=CCN1C[C@@]2(C(=O)[O-])CN(Cc3cnc(NCC)nc3)C[C@H]2C1=O	ZINC000072453693	216240940	/nfs/dbraw/zinc/24/09/40/216240940.db2.gz	DELBFDGSFOAOBH-GUYCJALGSA-N	-1	3	345.403	0.439	50	30		ECEAHM
C[N-]S(=O)(=O)c1cc(C(=O)N2CCN(CC#N)CC2)ccc1F	ZINC000079054128	217182900	/nfs/dbraw/zinc/18/29/00/217182900.db2.gz	JTFQAFAFCWZDGJ-UHFFFAOYSA-N	-1	3	340.380	0.015	50	30		ECEAHM
C=CCSCC(=O)NCC(=O)Nc1cccc2c(=O)[nH][n-]c(=O)c12	ZINC000051384008	214092699	/nfs/dbraw/zinc/09/26/99/214092699.db2.gz	ZMHVIMGNKFRYPN-UHFFFAOYSA-N	-1	3	348.384	0.603	50	30		ECEAHM
C=CCSCC(=O)NCC(=O)Nc1cccc2c(=O)[n-][nH]c(=O)c12	ZINC000051384008	214092702	/nfs/dbraw/zinc/09/27/02/214092702.db2.gz	ZMHVIMGNKFRYPN-UHFFFAOYSA-N	-1	3	348.384	0.603	50	30		ECEAHM
CC(=O)N1CCCN(C(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)CC1	ZINC000044890425	436350655	/nfs/dbraw/zinc/35/06/55/436350655.db2.gz	YOKGSJUUOTYCBO-UHFFFAOYSA-N	-1	3	344.415	0.877	50	30		ECEAHM
CC(C)C[N-]S(=O)(=O)c1ccccc1S(=O)(=O)N(C)CC#N	ZINC000241160550	519749457	/nfs/dbraw/zinc/74/94/57/519749457.db2.gz	JYDAOBUCCLDEHO-UHFFFAOYSA-N	-1	3	345.446	0.765	50	30		ECEAHM
C=CCN1CC2(CCC1=O)CCN(C(=O)C[C@@H]1NC(=O)[N-]C1=O)CC2	ZINC000091656733	218040958	/nfs/dbraw/zinc/04/09/58/218040958.db2.gz	IASHBDVSDPTUJQ-LBPRGKRZSA-N	-1	3	348.403	0.002	50	30		ECEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCCn2ncnc21	ZINC000075123537	436153876	/nfs/dbraw/zinc/15/38/76/436153876.db2.gz	OWLPYOVBBIASRL-UHFFFAOYSA-N	-1	3	326.360	0.824	50	30		ECEAHM
CN1CCC(Cc2nc(C3(C#N)CCOCC3)n(CC(=O)[O-])n2)CC1	ZINC000097601022	219040326	/nfs/dbraw/zinc/04/03/26/219040326.db2.gz	FCECMKGUJUDJAB-UHFFFAOYSA-N	-1	3	347.419	0.819	50	30		ECEAHM
N#Cc1ccc(N2CCCN(C(=O)C[C@H]3NC(=O)[N-]C3=O)CC2)cc1	ZINC000046848222	436401865	/nfs/dbraw/zinc/40/18/65/436401865.db2.gz	XRCDGHMHFQFCLT-CQSZACIVSA-N	-1	3	341.371	0.195	50	30		ECEAHM
C#CC[C@H]([N-]S(=O)(=O)c1ccc(Br)cc1F)C(N)=O	ZINC000097097222	436537433	/nfs/dbraw/zinc/53/74/33/436537433.db2.gz	KFWPJMZHNURTTN-VIFPVBQESA-N	-1	3	349.181	0.744	50	30		ECEAHM
C=CCN1C[C@@H](C(=O)NCc2cccc(-c3nnn[n-]3)c2)CCC1=O	ZINC000252497569	258014587	/nfs/dbraw/zinc/01/45/87/258014587.db2.gz	QKILQHDAEDPOIN-AWEZNQCLSA-N	-1	3	340.387	0.908	50	30		ECEAHM
C=CCN1C[C@@H](C(=O)NCc2cccc(-c3nn[n-]n3)c2)CCC1=O	ZINC000252497569	258014589	/nfs/dbraw/zinc/01/45/89/258014589.db2.gz	QKILQHDAEDPOIN-AWEZNQCLSA-N	-1	3	340.387	0.908	50	30		ECEAHM
O=C(N[O-])C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1	ZINC000012560966	436052062	/nfs/dbraw/zinc/05/20/62/436052062.db2.gz	BDENSWJYCPFDKR-UHFFFAOYSA-N	-1	3	330.270	0.865	50	30		ECEAHM
Cc1ccc2nc(C3C([O-])=CN(CCN4CCOCC4)C3=N)[nH]c2c1	ZINC000019794057	212068939	/nfs/dbraw/zinc/06/89/39/212068939.db2.gz	YNCQOWQVWOONQK-UHFFFAOYSA-N	-1	3	341.415	0.716	50	30		ECEAHM
CN1CC=C2C(C(=O)[O-])=C(N)C(C#N)(C#N)[C@@H](c3ccncc3)[C@@H]2C1	ZINC000020477642	436110112	/nfs/dbraw/zinc/11/01/12/436110112.db2.gz	JEDHLGDJLUDLAM-HIFRSBDPSA-N	-1	3	335.367	0.998	50	30		ECEAHM
CN(CC#N)S(=O)(=O)c1ccccc1S(=O)(=O)[N-]CC1CC1	ZINC000253428611	436846082	/nfs/dbraw/zinc/84/60/82/436846082.db2.gz	AWOUZVSHJHXABQ-UHFFFAOYSA-N	-1	3	343.430	0.519	50	30		ECEAHM
COCc1cc(=O)[n-]c(N2CC[C@H](Nc3cc(C#N)ncn3)C2)n1	ZINC000952995583	612140858	/nfs/dbraw/zinc/14/08/58/612140858.db2.gz	QISIPRZAPBKPON-JTQLQIEISA-N	-1	3	327.348	0.681	50	30		ECEAHM
C=CCNC(=O)CN1CCN(Cc2nc3ccsc3c(=O)[n-]2)CC1	ZINC000023249153	212364033	/nfs/dbraw/zinc/36/40/33/212364033.db2.gz	MLZLYCUVMOZIRG-UHFFFAOYSA-N	-1	3	347.444	0.404	50	30		ECEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H](C)Cn1cncn1	ZINC000065535287	436667340	/nfs/dbraw/zinc/66/73/40/436667340.db2.gz	LPSCUBDFTZJLBP-JTQLQIEISA-N	-1	3	328.376	0.592	50	30		ECEAHM
C=CCn1cc(CN2C[C@H]3CN(C(=O)N(C)C)C[C@@]3(C(=O)[O-])C2)cn1	ZINC000091616390	612907535	/nfs/dbraw/zinc/90/75/35/612907535.db2.gz	DSPRTKNCTXZLMR-YOEHRIQHSA-N	-1	3	347.419	0.569	50	30		ECEAHM
COc1nc(C[N-]S(=O)(=O)c2ccc(C#N)cc2)nc(OC)n1	ZINC000575607888	438751188	/nfs/dbraw/zinc/75/11/88/438751188.db2.gz	QQCLKZLPMZKTCW-UHFFFAOYSA-N	-1	3	335.345	0.239	50	30		ECEAHM
N#Cc1ccccc1N1CCCN(C(=O)C[C@H]2NC(=O)[N-]C2=O)CC1	ZINC000065497650	436665208	/nfs/dbraw/zinc/66/52/08/436665208.db2.gz	LFKQZZWRAJCDJP-CYBMUJFWSA-N	-1	3	341.371	0.195	50	30		ECEAHM
C=CCN1C[C@H](C(=O)NCc2cccc(-c3nnn[n-]3)c2)CCC1=O	ZINC000252497570	258015124	/nfs/dbraw/zinc/01/51/24/258015124.db2.gz	QKILQHDAEDPOIN-CQSZACIVSA-N	-1	3	340.387	0.908	50	30		ECEAHM
C=CCN1C[C@H](C(=O)NCc2cccc(-c3nn[n-]n3)c2)CCC1=O	ZINC000252497570	258015126	/nfs/dbraw/zinc/01/51/26/258015126.db2.gz	QKILQHDAEDPOIN-CQSZACIVSA-N	-1	3	340.387	0.908	50	30		ECEAHM
Cn1c(=O)ccn(CC(=O)Nc2n[n-]c(-c3ccccc3F)n2)c1=O	ZINC000075136597	436152545	/nfs/dbraw/zinc/15/25/45/436152545.db2.gz	HBNZQEBBTKYGOO-UHFFFAOYSA-N	-1	3	344.306	0.759	50	30		ECEAHM
C=CCN1C[C@@H]2CN(S(=O)(=O)c3cccnc3)C[C@]2(C(=O)[O-])C1	ZINC000091593226	436455300	/nfs/dbraw/zinc/45/53/00/436455300.db2.gz	KPUTUMPHVMUDAA-IUODEOHRSA-N	-1	3	337.401	0.275	50	30		ECEAHM
N#Cc1ccccc1N1CCCN(C(=O)C[C@@H]2NC(=O)[N-]C2=O)CC1	ZINC000065497655	436664515	/nfs/dbraw/zinc/66/45/15/436664515.db2.gz	LFKQZZWRAJCDJP-ZDUSSCGKSA-N	-1	3	341.371	0.195	50	30		ECEAHM
CCOC(=O)/C(C#N)=c1\[n-]/c(=C(/C#N)C(=O)OCC)c2ccccc21	ZINC000004158462	210134473	/nfs/dbraw/zinc/13/44/73/210134473.db2.gz	UJMGADAHKHYXHI-VMNXYWKNSA-N	-1	3	337.335	0.643	50	30		ECEAHM
Cn1nc(N)c(N=Nc2cccc(Cl)c2)c1[N-]S(C)(=O)=O	ZINC000005818830	210542484	/nfs/dbraw/zinc/54/24/84/210542484.db2.gz	NYYMWPMKAFRZCX-IVRZWDCSSA-N	-1	3	328.785	0.684	50	30		ECEAHM
CN1CCN(C)[C@@H](C[N-]S(=O)(=O)c2ccc(C#N)cc2Cl)C1	ZINC000108386012	436617331	/nfs/dbraw/zinc/61/73/31/436617331.db2.gz	PXNVXTZGVQOMRZ-LBPRGKRZSA-N	-1	3	342.852	0.736	50	30		ECEAHM
Cc1c(CN2CCC3(CC2)NC(=O)C[C@@H]3C(=O)[O-])cc(C#N)n1C	ZINC000091713613	218053363	/nfs/dbraw/zinc/05/33/63/218053363.db2.gz	PWXDYJNDKBJBMZ-CQSZACIVSA-N	-1	3	330.388	0.761	50	30		ECEAHM
CCCCn1c(CCC(=O)N[O-])nc2c1c(=O)[nH]c(=O)n2CCC	ZINC000012576284	436049856	/nfs/dbraw/zinc/04/98/56/436049856.db2.gz	CACJCUGWAXXJDN-UHFFFAOYSA-N	-1	3	337.380	0.534	50	30		ECEAHM
N#Cc1ccc(S(=O)(=O)N2CC[C@@H](n3c([O-])coc3=O)C2)cc1	ZINC000225704277	436713651	/nfs/dbraw/zinc/71/36/51/436713651.db2.gz	JBMLHJRNIBNSMW-LLVKDONJSA-N	-1	3	335.341	0.300	50	30		ECEAHM