smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CC[N@@H+]1CC[C@H]2[C@@H]1CCN2Cc1csc(C)n1	ZINC000096038555	185069711	/nfs/dbraw/zinc/06/97/11/185069711.db2.gz	UXQHISHGUXQOLY-KBPBESRZSA-N	1	1	263.410	2.286	40	30		CEEBMO
C=CCO[C@@H]1C[N@H+](Cc2cccc(C)n2)[C@@H]2CCCO[C@H]12	ZINC000096042355	185070561	/nfs/dbraw/zinc/07/05/61/185070561.db2.gz	FMANAYBBOQNULC-ZACQAIPSSA-N	1	1	288.391	2.324	40	30		CEEBMO
C=CCOC[C@@H]1CC[C@H]2[C@@H]1OCC[N@@H+]2Cc1ccoc1	ZINC000096055230	185076400	/nfs/dbraw/zinc/07/64/00/185076400.db2.gz	ZXWHGTIELFWJIP-HRCADAONSA-N	1	1	277.364	2.462	40	30		CEEBMO
C=CCOC[C@@H]1CC[C@H]2[C@@H]1OCC[N@H+]2Cc1ccoc1	ZINC000096055230	185076402	/nfs/dbraw/zinc/07/64/02/185076402.db2.gz	ZXWHGTIELFWJIP-HRCADAONSA-N	1	1	277.364	2.462	40	30		CEEBMO
COC[C@@H]1CC[C@H]2[C@H](CC[N@H+]2Cc2cccc(C#N)c2)O1	ZINC000107204762	186162527	/nfs/dbraw/zinc/16/25/27/186162527.db2.gz	LYZFZVHZDKLENZ-ULQDDVLXSA-N	1	1	286.375	2.327	40	30		CEEBMO
Cc1ccccc1Cn1c(C#N)cc(N)c1[NH+](C)C	ZINC000225863545	189766374	/nfs/dbraw/zinc/76/63/74/189766374.db2.gz	BLEAGBXCWRPYTK-UHFFFAOYSA-N	1	1	254.337	2.365	40	30		CEEBMO
CN(C)CC#CC[N@@H+]1CCC[C@@]2(CCOC(C)(C)C2)C1	ZINC000003155524	289071858	/nfs/dbraw/zinc/07/18/58/289071858.db2.gz	FNHNVWBVDVWANA-KRWDZBQOSA-N	1	1	278.440	2.223	40	30		CEEBMO
CN(C)CC#CC[N@H+]1CCC[C@@]2(CCOC(C)(C)C2)C1	ZINC000003155524	289071862	/nfs/dbraw/zinc/07/18/62/289071862.db2.gz	FNHNVWBVDVWANA-KRWDZBQOSA-N	1	1	278.440	2.223	40	30		CEEBMO
C[N@H+]1CCN(c2ncccc2C#N)[C@H](c2ccccc2)C1	ZINC000034679281	290059685	/nfs/dbraw/zinc/05/96/85/290059685.db2.gz	DHUHYBBSQWQGSN-INIZCTEOSA-N	1	1	278.359	2.446	40	30	in-vitro	CEEBMO
C=CCO[C@@H]1CO[C@@]2(C1)CCC[N@@H+](Cc1cccnc1)C2	ZINC000096048217	185072372	/nfs/dbraw/zinc/07/23/72/185072372.db2.gz	JVQNAVIHTRPEGN-DLBZAZTESA-N	1	1	288.391	2.408	40	30		CEEBMO
CCNC(=S)N/[NH+]=C/c1ccc(N2CCCCC2)cc1	ZINC000003577200	343352534	/nfs/dbraw/zinc/35/25/34/343352534.db2.gz	KDVHYBWUFKEVKD-SFQUDFHCSA-N	1	1	290.436	2.495	40	30		CEEBMO
CCCC/C=C1/CC[C@H](C[NH+]2CCOCC2)C1=O	ZINC000001631986	361212624	/nfs/dbraw/zinc/21/26/24/361212624.db2.gz	CREVBJLJEKUOIC-MECSIWFOSA-N	1	1	251.370	2.414	40	30		CEEBMO
C=CC[N@@H+]1CC[C@@H]2[C@@H]1CCN2C(=O)c1cccc(OC)c1	ZINC000096184369	364406720	/nfs/dbraw/zinc/40/67/20/364406720.db2.gz	BORVAVXMKCAOAE-JKSUJKDBSA-N	1	1	286.375	2.170	40	30		CEEBMO
C=CCO[C@@H]1CC[N@@H+]([C@@H]2CCOC2)[C@H]1Cc1cccnc1	ZINC000096200157	364408985	/nfs/dbraw/zinc/40/89/85/364408985.db2.gz	KZYYQSJIOGPBRI-IXDOHACOSA-N	1	1	288.391	2.059	40	30		CEEBMO
C=CCOC[C@@H]1CC[C@H]2[C@H]1OCC[N@@H+]2Cc1ccncc1	ZINC000253373552	371511865	/nfs/dbraw/zinc/51/18/65/371511865.db2.gz	JHNXZCQSVLGQLW-ULQDDVLXSA-N	1	1	288.391	2.264	40	30		CEEBMO
C=CCOC[C@@H]1CC[C@H]2[C@H]1OCC[N@H+]2Cc1ccncc1	ZINC000253373552	371511876	/nfs/dbraw/zinc/51/18/76/371511876.db2.gz	JHNXZCQSVLGQLW-ULQDDVLXSA-N	1	1	288.391	2.264	40	30		CEEBMO
C#CCC(C)(C)OC[C@@H](O)C[N@@H+]1CCCC[C@@H]1C	ZINC000035074984	394493825	/nfs/dbraw/zinc/49/38/25/394493825.db2.gz	IMVACYFJLOJCNW-KBPBESRZSA-N	1	1	253.386	2.040	40	30		CEEBMO
C[C@@H]1C[C@](O)(C#CCN(C)c2ccccc2)[C@@H](C)C[N@H+]1C	ZINC000012437319	361385446	/nfs/dbraw/zinc/38/54/46/361385446.db2.gz	GDXDUROGMQXTIE-LZLYRXPVSA-N	1	1	286.419	2.217	40	30		CEEBMO
CN(/N=C\c1ccc2ccccc2c1)C1=[NH+]CCN1	ZINC000017258502	361507358	/nfs/dbraw/zinc/50/73/58/361507358.db2.gz	IMYQNPMOCRBRAZ-WQRHYEAKSA-N	1	1	252.321	2.065	40	30		CEEBMO
C=CC[N@H+]1CC[C@@H]2[C@@H]1CCN2Cc1ccc2c(c1)OCO2	ZINC000096184327	364407625	/nfs/dbraw/zinc/40/76/25/364407625.db2.gz	BMIJSFCEJQUWQV-LSDHHAIUSA-N	1	1	286.375	2.250	40	30		CEEBMO
C=CCN1CC[C@@H]2[C@@H]1CC[N@@H+]2Cc1ccc2c(c1)OCO2	ZINC000096184327	364407628	/nfs/dbraw/zinc/40/76/28/364407628.db2.gz	BMIJSFCEJQUWQV-LSDHHAIUSA-N	1	1	286.375	2.250	40	30		CEEBMO
C=CCN1CC[C@@H]2[C@@H]1CC[N@H+]2Cc1ccc2c(c1)OCO2	ZINC000096184327	364407630	/nfs/dbraw/zinc/40/76/30/364407630.db2.gz	BMIJSFCEJQUWQV-LSDHHAIUSA-N	1	1	286.375	2.250	40	30		CEEBMO
C=CCO[C@H]1CC[N@@H+]([C@H]2CCOC2)[C@H]1Cc1cccnc1	ZINC000096200541	364410218	/nfs/dbraw/zinc/41/02/18/364410218.db2.gz	KZYYQSJIOGPBRI-ULQDDVLXSA-N	1	1	288.391	2.059	40	30		CEEBMO
N#Cc1cccc(N[C@H]2CO[C@@]3(CC[N@@H+](CC4CC4)C3)C2)n1	ZINC000096047698	185072670	/nfs/dbraw/zinc/07/26/70/185072670.db2.gz	NERRUHJNKBRYPI-WBVHZDCISA-N	1	1	298.390	2.009	40	30		CEEBMO
C=CCO[C@@H]1C[C@H]2CN(Cc3ccc(C)o3)CC[N@H+]2C1	ZINC000096249533	394678289	/nfs/dbraw/zinc/67/82/89/394678289.db2.gz	FCMVZQFNKRKTMF-GOEBONIOSA-N	1	1	276.380	2.049	40	30		CEEBMO
C/C(=[NH+]/NC(=S)NCC(C)C)c1ccc(N)cc1	ZINC000005421212	170097656	/nfs/dbraw/zinc/09/76/56/170097656.db2.gz	JQAHHXIEKYKGCE-YBEGLDIGSA-N	1	1	264.398	2.113	40	30		CEEBMO
C=CCO[C@@H]1C[C@@H]2CN(Cc3ccsc3)CC[N@H+]2C1	ZINC000096054968	185076500	/nfs/dbraw/zinc/07/65/00/185076500.db2.gz	NAKFFNJBZIGNJP-HUUCEWRRSA-N	1	1	278.421	2.209	40	30		CEEBMO
C=CC[N@H+]1CC[C@@H]2[C@@H]1CCN2C(=O)c1ccc(C#N)cc1	ZINC000096184366	364407197	/nfs/dbraw/zinc/40/71/97/364407197.db2.gz	GCGFNGYMXMZFSO-JKSUJKDBSA-N	1	1	281.359	2.033	40	30		CEEBMO
C#CCC(C)(C)OC[C@H](O)C[N@@H+]1CCCC[C@H]1C	ZINC000028295235	394481437	/nfs/dbraw/zinc/48/14/37/394481437.db2.gz	IMVACYFJLOJCNW-ZIAGYGMSSA-N	1	1	253.386	2.040	40	30		CEEBMO
CC(C)CNC(=S)N/[NH+]=C\c1ccc(N(C)C)cc1	ZINC000035106899	361814527	/nfs/dbraw/zinc/81/45/27/361814527.db2.gz	IINKHOTUIHTFIQ-YBEGLDIGSA-N	1	1	278.425	2.207	40	30		CEEBMO
C=CCN1C(=O)CC[C@@H]2[C@H]1CC[N@H+]2Cc1cccc(C#N)c1	ZINC000096186255	364406464	/nfs/dbraw/zinc/40/64/64/364406464.db2.gz	YZCZGJFPKLRJQX-IAGOWNOFSA-N	1	1	295.386	2.310	40	30		CEEBMO
CC[NH+]1CCN(C(=S)NCCc2ccccc2)CC1	ZINC000008672014	529109433	/nfs/dbraw/zinc/10/94/33/529109433.db2.gz	KQJJNZGVYUVWHJ-UHFFFAOYSA-N	1	1	277.437	2.152	40	30		CEEBMO
C=CCN1C(=O)CC[C@@H]2[C@H]1CC[N@@H+]2Cc1ccc(C)o1	ZINC000096056514	185077029	/nfs/dbraw/zinc/07/70/29/185077029.db2.gz	RGYDNBCLZKOSRC-HUUCEWRRSA-N	1	1	274.364	2.339	40	30		CEEBMO
C=CC[N@@H+]1CC[C@@H]2[C@@H]1CCN2C(=O)Cc1ccc(F)cc1	ZINC000096184371	364407138	/nfs/dbraw/zinc/40/71/38/364407138.db2.gz	FIWQCPJOPHVOQX-JKSUJKDBSA-N	1	1	288.366	2.229	40	30		CEEBMO
N#Cc1ccc(N2C[C@@]3(CC[N@@H+](CC4CC4)C3)CC2=O)cc1	ZINC000096238863	364416331	/nfs/dbraw/zinc/41/63/31/364416331.db2.gz	FZHATRIULZACNE-SFHVURJKSA-N	1	1	295.386	2.397	40	30		CEEBMO
O/N=C1/CCC[C@@H]1[NH+]1CCN(c2ccc(F)cc2)CC1	ZINC000100964954	364553331	/nfs/dbraw/zinc/55/33/31/364553331.db2.gz	SGJUIXFWMLKIIU-YIQZXQSLSA-N	1	1	277.343	2.330	40	30		CEEBMO
CSC(=N/N=C\c1cccs1)/[NH+]=C/N(C)C	ZINC000104245030	364688261	/nfs/dbraw/zinc/68/82/61/364688261.db2.gz	QEZFOERBFFMZGZ-ASGAUUFZSA-N	1	1	254.384	2.391	40	30		CEEBMO
Cc1cccc(Cn2c(C#N)cc(N)c2[NH+](C)C)c1	ZINC000225863567	370323392	/nfs/dbraw/zinc/32/33/92/370323392.db2.gz	DJODXXOZNAHFBA-UHFFFAOYSA-N	1	1	254.337	2.365	40	30		CEEBMO
C=CC[N@@H+]1CCC[C@]12CCCN(C(=O)c1cccn1C)C2	ZINC000096214865	256805058	/nfs/dbraw/zinc/80/50/58/256805058.db2.gz	HXEBXTLPLDTOFK-KRWDZBQOSA-N	1	1	287.407	2.282	40	30		CEEBMO
C=CCOC[C@@H]1Cn2nccc2C[N@H+](Cc2ccco2)C1	ZINC000096059217	185078395	/nfs/dbraw/zinc/07/83/95/185078395.db2.gz	GVCJSYCKXLBIGL-AWEZNQCLSA-N	1	1	287.363	2.311	40	30		CEEBMO
C=CCOC[C@@H]1Cn2nccc2C[N@@H+](Cc2ccco2)C1	ZINC000096059217	185078397	/nfs/dbraw/zinc/07/83/97/185078397.db2.gz	GVCJSYCKXLBIGL-AWEZNQCLSA-N	1	1	287.363	2.311	40	30		CEEBMO
C=CCO[C@@H]1C[C@H]2CN(Cc3ccc(F)cc3)CC[N@H+]2C1	ZINC000096082314	185092186	/nfs/dbraw/zinc/09/21/86/185092186.db2.gz	OLSPEKQPLJRUEA-DLBZAZTESA-N	1	1	290.382	2.287	40	30		CEEBMO
C=CC[N@@H+]1CC[C@H]2O[C@@H](C(=O)N3CCC(C)CC3)CC[C@H]21	ZINC000096187269	364407740	/nfs/dbraw/zinc/40/77/40/364407740.db2.gz	RXNLOXQKMNDUSH-BZUAXINKSA-N	1	1	292.423	2.053	40	30		CEEBMO
C=C(C)CNC(=S)N1CC[NH+](Cc2ccccc2)CC1	ZINC000019690549	526625314	/nfs/dbraw/zinc/62/53/14/526625314.db2.gz	XHIZPRCRTMWSTB-UHFFFAOYSA-N	1	1	289.448	2.255	40	30		CEEBMO
C=CCOC[C@]12CCCO[C@@H]1CC[N@@H+](CC=C)C2	ZINC000096039718	185069503	/nfs/dbraw/zinc/06/95/03/185069503.db2.gz	WJFVTXIIYUAOMP-HUUCEWRRSA-N	1	1	251.370	2.246	40	30		CEEBMO
Cc1cccc2cc(C#N)c(N3CC[NH+](C)CC3)nc12	ZINC000004130318	361302034	/nfs/dbraw/zinc/30/20/34/361302034.db2.gz	HATGGZFNSXEADY-UHFFFAOYSA-N	1	1	266.348	2.167	40	30		CEEBMO
C#CCC(C)(C)OC[C@H](O)C[N@H+]1CCc2ccccc2C1	ZINC000028295178	361670728	/nfs/dbraw/zinc/67/07/28/361670728.db2.gz	VPTTUFXGZFVCHC-QGZVFWFLSA-N	1	1	287.403	2.224	40	30		CEEBMO
C=CC[N@@H+]1CC[C@H]2[C@@H]1CCN2Cc1c(C)noc1C	ZINC000096184326	364406425	/nfs/dbraw/zinc/40/64/25/364406425.db2.gz	XGGLAMOMZZVEOZ-GJZGRUSLSA-N	1	1	261.369	2.126	40	30		CEEBMO
C=CCN1CC[C@H]2[C@@H]1CC[N@H+]2Cc1c(C)noc1C	ZINC000096184326	364406431	/nfs/dbraw/zinc/40/64/31/364406431.db2.gz	XGGLAMOMZZVEOZ-GJZGRUSLSA-N	1	1	261.369	2.126	40	30		CEEBMO
C=CCN1CC[C@H]2[C@@H]1CC[N@@H+]2Cc1c(C)noc1C	ZINC000096184326	364406438	/nfs/dbraw/zinc/40/64/38/364406438.db2.gz	XGGLAMOMZZVEOZ-GJZGRUSLSA-N	1	1	261.369	2.126	40	30		CEEBMO
C=CCOCc1cncc2c1CC[N@@H+](Cc1cnn(C)c1)C2	ZINC000096189357	364407069	/nfs/dbraw/zinc/40/70/69/364407069.db2.gz	WPSAFXQNESCGHE-UHFFFAOYSA-N	1	1	298.390	2.076	40	30		CEEBMO
C=CCOCc1cncc2c1CC[N@H+](Cc1cnn(C)c1)C2	ZINC000096189357	364407074	/nfs/dbraw/zinc/40/70/74/364407074.db2.gz	WPSAFXQNESCGHE-UHFFFAOYSA-N	1	1	298.390	2.076	40	30		CEEBMO
C=CC[N@@H+]1CC[C@@H]2[C@H]1CCN2Cc1csc(C)n1	ZINC000306140576	376541382	/nfs/dbraw/zinc/54/13/82/376541382.db2.gz	UXQHISHGUXQOLY-ZIAGYGMSSA-N	1	1	263.410	2.286	40	30		CEEBMO
C=CCOC[C@]12CCCO[C@@H]1CC[N@@H+](CC1CC1)C2	ZINC000096056928	185077066	/nfs/dbraw/zinc/07/70/66/185077066.db2.gz	QGMKTRYGJBEFCK-HZPDHXFCSA-N	1	1	265.397	2.470	40	30		CEEBMO
Cc1nnc([C@H]2CC[N@@H+](Cc3ccc(C#N)cc3)C2)o1	ZINC000049169177	362342502	/nfs/dbraw/zinc/34/25/02/362342502.db2.gz	AWHAPAWFHNOKSI-AWEZNQCLSA-N	1	1	268.320	2.239	40	30	biogenic,in-vitro	CEEBMO
CNC(=O)[C@H]1CCC[C@]12CC[N@@H+](Cc1ccc(C#N)cc1)C2	ZINC000108532099	186222191	/nfs/dbraw/zinc/22/21/91/186222191.db2.gz	ZJEHUXZSHPGIBN-SJLPKXTDSA-N	1	1	297.402	2.296	40	30		CEEBMO
C[C@@H]1C[C@](O)(C#CCN(C)c2ccccc2)[C@H](C)C[N@H+]1C	ZINC000004456038	361317312	/nfs/dbraw/zinc/31/73/12/361317312.db2.gz	GDXDUROGMQXTIE-JFIYKMOQSA-N	1	1	286.419	2.217	40	30		CEEBMO
COc1cc2c3c(c1O)C1(C=CC(=O)C=C1)C[C@H]3[N@@H+](C)CC2	ZINC000028824877	361678633	/nfs/dbraw/zinc/67/86/33/361678633.db2.gz	PNJUPRNTSWJWAX-CYBMUJFWSA-N	1	1	297.354	2.266	40	30	biogenic,in-man	CEEBMO
CSC(=N/N=C\c1ccc2c(c1)OCO2)/[NH+]=C\N(C)C	ZINC000104245004	364688886	/nfs/dbraw/zinc/68/88/86/364688886.db2.gz	MZZDNCNLUGOOQP-CPQHWVTLSA-N	1	1	292.364	2.058	40	30		CEEBMO
C[NH+]1CCN(/N=C/c2ccc(Br)cc2)CC1	ZINC000003225458	277087907	/nfs/dbraw/zinc/08/79/07/277087907.db2.gz	WNDAOZUWMXZTQE-GXDHUFHOSA-N	1	1	282.185	2.030	40	30		CEEBMO
C=CCO[C@@H]1C[N@@H+](Cc2ccccn2)[C@@H]2CCCO[C@H]12	ZINC000096042353	185070939	/nfs/dbraw/zinc/07/09/39/185070939.db2.gz	CUZZCXFFGDTFFI-OAGGEKHMSA-N	1	1	274.364	2.016	40	30		CEEBMO
C=CC[N@@H+]1CC[C@H]2[C@H]1CCN2Cc1csc(C)n1	ZINC000096038554	344239218	/nfs/dbraw/zinc/23/92/18/344239218.db2.gz	UXQHISHGUXQOLY-KGLIPLIRSA-N	1	1	263.410	2.286	40	30		CEEBMO
C=CC[N@H+]1CC[C@@H]2[C@@H]1CCN2Cc1cccc(C#N)c1	ZINC000096184328	364407318	/nfs/dbraw/zinc/40/73/18/364407318.db2.gz	VBKCOYIXGRYNJK-DLBZAZTESA-N	1	1	267.376	2.393	40	30		CEEBMO
C=CCN1CC[C@@H]2[C@@H]1CC[N@@H+]2Cc1cccc(C#N)c1	ZINC000096184328	364407322	/nfs/dbraw/zinc/40/73/22/364407322.db2.gz	VBKCOYIXGRYNJK-DLBZAZTESA-N	1	1	267.376	2.393	40	30		CEEBMO
C=CCN1CC[C@@H]2[C@@H]1CC[N@H+]2Cc1cccc(C#N)c1	ZINC000096184328	364407324	/nfs/dbraw/zinc/40/73/24/364407324.db2.gz	VBKCOYIXGRYNJK-DLBZAZTESA-N	1	1	267.376	2.393	40	30		CEEBMO
C[N@H+]1CCN(c2ncccc2C#N)[C@@H](c2ccccc2)C1	ZINC000019474697	290059996	/nfs/dbraw/zinc/05/99/96/290059996.db2.gz	DHUHYBBSQWQGSN-MRXNPFEDSA-N	1	1	278.359	2.446	40	30		CEEBMO
C=CCO[C@@H]1CO[C@]2(C1)CCC[N@@H+](Cc1ccncc1)C2	ZINC000096048223	185073624	/nfs/dbraw/zinc/07/36/24/185073624.db2.gz	MKNNWZQGPBVIOZ-IRXDYDNUSA-N	1	1	288.391	2.408	40	30		CEEBMO
C=CCN1C(=O)CC[C@@H]2[C@H]1CC[N@H+]2Cc1ccsc1	ZINC000096056513	185077330	/nfs/dbraw/zinc/07/73/30/185077330.db2.gz	PLROVLMKVNGIKS-ZIAGYGMSSA-N	1	1	276.405	2.499	40	30		CEEBMO
C=CC[N@H+]1CC[C@@H]2[C@@H]1CCN2C(=O)Cc1cccs1	ZINC000096184363	364406868	/nfs/dbraw/zinc/40/68/68/364406868.db2.gz	OGRWSTCVVPDWKI-UONOGXRCSA-N	1	1	276.405	2.152	40	30		CEEBMO
C=CCN1CC[C@]2(C[N@H+](Cc3cccc(C)n3)C[C@H]2C)C1=O	ZINC000096201677	364410787	/nfs/dbraw/zinc/41/07/87/364410787.db2.gz	FERWCFAQERGDMH-RDTXWAMCSA-N	1	1	299.418	2.246	40	30		CEEBMO
CN(/N=C/c1ccc2ccccc2c1)C1=[NH+]CCN1	ZINC000006006927	394459506	/nfs/dbraw/zinc/45/95/06/394459506.db2.gz	IMYQNPMOCRBRAZ-WOJGMQOQSA-N	1	1	252.321	2.065	40	30		CEEBMO
C=CCN1CCC2(CC[NH+](Cc3nccs3)CC2)C1=O	ZINC000096046814	185073171	/nfs/dbraw/zinc/07/31/71/185073171.db2.gz	YLMNSQKLLFWNTH-UHFFFAOYSA-N	1	1	291.420	2.144	40	30		CEEBMO
C=CCO[C@@H]1C[C@H]2CN(Cc3cccs3)CC[N@H+]2C1	ZINC000096054962	185076016	/nfs/dbraw/zinc/07/60/16/185076016.db2.gz	AXYZGCIXDFWSOS-UONOGXRCSA-N	1	1	278.421	2.209	40	30		CEEBMO
C=CCO[C@@H]1C[N@H+](Cc2scnc2C)[C@@H]2CCCO[C@H]12	ZINC000096042371	185070063	/nfs/dbraw/zinc/07/00/63/185070063.db2.gz	LZUCTNOVXBQNJL-NFAWXSAZSA-N	1	1	294.420	2.386	40	30		CEEBMO
C=CCO[C@H]1CO[C@]2(C1)CCC[N@@H+](CC1CCOCC1)C2	ZINC000096048230	185072569	/nfs/dbraw/zinc/07/25/69/185072569.db2.gz	NZOCQYFDIKMNNM-SJORKVTESA-N	1	1	295.423	2.239	40	30		CEEBMO
C=CCOC[C@@H]1CC[C@@H]2[C@@H]1OCC[N@@H+]2Cc1ccccn1	ZINC000096055246	185076675	/nfs/dbraw/zinc/07/66/75/185076675.db2.gz	LBPRTRBULJQNKG-USXIJHARSA-N	1	1	288.391	2.264	40	30		CEEBMO
C=CCOC[C@@H]1CC[C@@H]2[C@@H]1OCC[N@H+]2Cc1ccccn1	ZINC000096055246	185076676	/nfs/dbraw/zinc/07/66/76/185076676.db2.gz	LBPRTRBULJQNKG-USXIJHARSA-N	1	1	288.391	2.264	40	30		CEEBMO
C=CCN1C(=S)N=NC1CC[N@@H+]1C[C@H](C)C[C@H](C)C1	ZINC000041689987	362047791	/nfs/dbraw/zinc/04/77/91/362047791.db2.gz	ORSHZYUAGFZBCO-TXEJJXNPSA-N	1	1	280.441	2.273	40	30		CEEBMO
C=CCN1C(=O)CC[C@H]2[C@@H]1CC[N@@H+]2Cc1cccc(C)n1	ZINC000096186257	364407540	/nfs/dbraw/zinc/40/75/40/364407540.db2.gz	YMWQCYNOCJRNOS-HOTGVXAUSA-N	1	1	285.391	2.141	40	30		CEEBMO
COc1ccccc1N1CC[NH+]([C@@H]2CCC/C2=N/O)CC1	ZINC000100964935	364552761	/nfs/dbraw/zinc/55/27/61/364552761.db2.gz	LAPJEAJXDVFNFY-CPZHOGDASA-N	1	1	289.379	2.200	40	30		CEEBMO
C=CCO[C@H]1C[C@H]2CN(Cc3cccs3)CC[N@H+]2C1	ZINC000096054963	185075657	/nfs/dbraw/zinc/07/56/57/185075657.db2.gz	AXYZGCIXDFWSOS-KBPBESRZSA-N	1	1	278.421	2.209	40	30		CEEBMO
C=CCO[C@H]1C[C@@H]2CN(Cc3ccsc3)CC[N@H+]2C1	ZINC000096054969	185076093	/nfs/dbraw/zinc/07/60/93/185076093.db2.gz	NAKFFNJBZIGNJP-CABCVRRESA-N	1	1	278.421	2.209	40	30		CEEBMO
C#CCC(C)(C)OC[C@@H](O)C[N@@H+]1C[C@H](C)C[C@H](C)C1	ZINC000035074977	361807996	/nfs/dbraw/zinc/80/79/96/361807996.db2.gz	CAFOVVIQRMNLMA-ZNMIVQPWSA-N	1	1	267.413	2.144	40	30		CEEBMO
C#CCC(C)(C)OC[C@H](O)C[N@@H+]1[C@H](C)CCC[C@@H]1C	ZINC000028295191	361671111	/nfs/dbraw/zinc/67/11/11/361671111.db2.gz	MOTGQRKAMWOHKT-QLFBSQMISA-N	1	1	267.413	2.429	40	30		CEEBMO
C/C(=[NH+]\c1cc([N+](=O)[O-])ccc1C)N1CCOCC1	ZINC000000319347	169607329	/nfs/dbraw/zinc/60/73/29/169607329.db2.gz	LLDBCKNLSNXYNC-SDNWHVSQSA-N	1	1	263.297	2.285	40	30		CEEBMO
C#C[C@@](C)(CC)OC[C@H](O)C[N@@H+]1C[C@H](C)C[C@H](C)C1	ZINC000012421392	394463999	/nfs/dbraw/zinc/46/39/99/394463999.db2.gz	MQWLVIZKUISFFO-QXSJWSMHSA-N	1	1	267.413	2.144	40	30		CEEBMO
COc1ccc2c(c1O)C1=CC(=O)CC[C@@]13CC[N@H+](C)[C@H]3C2	ZINC000001622457	274140832	/nfs/dbraw/zinc/14/08/32/274140832.db2.gz	DVKQWZBRBGLGDK-MAUKXSAKSA-N	1	1	299.370	2.394	40	30		CEEBMO
C=CC[N@H+]1CCO[C@@H]2CN(c3cccc(C)n3)CC[C@@H]2C1	ZINC000096082349	364400296	/nfs/dbraw/zinc/40/02/96/364400296.db2.gz	BTLDBKJQBXRYRV-HZPDHXFCSA-N	1	1	287.407	2.103	40	30		CEEBMO
C=CC[N@H+]1CCC[C@@]12CCCN(C(=O)c1ccc[nH]1)C2	ZINC000096214692	364413444	/nfs/dbraw/zinc/41/34/44/364413444.db2.gz	YCSRFCGZTQPQNO-MRXNPFEDSA-N	1	1	273.380	2.271	40	30		CEEBMO
C=CCOC[C@@H]1CC[C@@H]2[C@H]1OCC[N@H+]2CC1CC1	ZINC000253378026	394577816	/nfs/dbraw/zinc/57/78/16/394577816.db2.gz	YZNOWRGIXREDML-ZNMIVQPWSA-N	1	1	251.370	2.078	40	30		CEEBMO
CSC(=S)N/[NH+]=C/c1ccc(N(C)C)cc1	ZINC000013682768	170578011	/nfs/dbraw/zinc/57/80/11/170578011.db2.gz	NKOZYBZPSHOLOD-XYOKQWHBSA-N	1	1	253.396	2.324	40	30		CEEBMO
C=C(C)COc1ccccc1C[N@H+]1CC[C@H](CO)C1	ZINC000013570144	361433204	/nfs/dbraw/zinc/43/32/04/361433204.db2.gz	DHVROPYUBUXQFV-AWEZNQCLSA-N	1	1	261.365	2.456	40	30		CEEBMO
Nc1cc(N)c(C=[NH+]Nc2ccccc2)cc1C=O	ZINC000004235290	169946771	/nfs/dbraw/zinc/94/67/71/169946771.db2.gz	OLBTZHWNRLHWJK-CAOOACKPSA-N	1	1	254.293	2.110	40	30		CEEBMO
O/N=C1/CCC[C@H]1[NH+]1CCN(c2ccc(F)cc2)CC1	ZINC000100964952	279717670	/nfs/dbraw/zinc/71/76/70/279717670.db2.gz	SGJUIXFWMLKIIU-ARSNJYAISA-N	1	1	277.343	2.330	40	30		CEEBMO
C#CCC(C)(C)OC[C@@H](O)C[N@@H+]1[C@H](C)CCC[C@@H]1C	ZINC000035074980	361808846	/nfs/dbraw/zinc/80/88/46/361808846.db2.gz	MOTGQRKAMWOHKT-ZNMIVQPWSA-N	1	1	267.413	2.429	40	30		CEEBMO
C=CCNC(=O)C[NH+]1CCC(c2ccccc2F)CC1	ZINC000012113937	361372845	/nfs/dbraw/zinc/37/28/45/361372845.db2.gz	ORMQDRLMFMZFNV-UHFFFAOYSA-N	1	1	276.355	2.307	40	30		CEEBMO
C=CCN1C(=O)CCC[C@]12CCC[N@@H+](CC1CC1)C2	ZINC000096050024	364399267	/nfs/dbraw/zinc/39/92/67/364399267.db2.gz	XLKHNNLYMGDMKD-MRXNPFEDSA-N	1	1	262.397	2.430	40	30		CEEBMO
Cc1ccc(Cn2c(C#N)cc(N)c2[NH+](C)C)cc1	ZINC000225863586	370323501	/nfs/dbraw/zinc/32/35/01/370323501.db2.gz	CNHBNQDNHOFVFJ-UHFFFAOYSA-N	1	1	254.337	2.365	40	30		CEEBMO
CCCCO/C=C/C#C[C@@]1(O)C[C@H](C)[N@@H+](C)C[C@@H]1C	ZINC000017206171	394468490	/nfs/dbraw/zinc/46/84/90/394468490.db2.gz	MBUQRHNOWHNVIX-MWUHCKAQSA-N	1	1	265.397	2.411	40	30		CEEBMO
C#CCC(C)(C)OC[C@H](O)C[N@@H+]1CCCC[C@@H]1C	ZINC000028295237	394481271	/nfs/dbraw/zinc/48/12/71/394481271.db2.gz	IMVACYFJLOJCNW-UONOGXRCSA-N	1	1	253.386	2.040	40	30		CEEBMO
N#Cc1ccc2[nH]c([C@H]3CC[N@H+](C4CCOCC4)C3)nc2c1	ZINC000035446862	394493193	/nfs/dbraw/zinc/49/31/93/394493193.db2.gz	BSWQVLBBSHCBHA-ZDUSSCGKSA-N	1	1	296.374	2.403	40	30	biogenic,in-vitro	CEEBMO
N#Cc1ccc2nc([C@H]3CC[N@@H+](C4CCOCC4)C3)[nH]c2c1	ZINC000035446862	394493195	/nfs/dbraw/zinc/49/31/95/394493195.db2.gz	BSWQVLBBSHCBHA-ZDUSSCGKSA-N	1	1	296.374	2.403	40	30	biogenic,in-vitro	CEEBMO
N#Cc1ccc2nc([C@H]3CC[N@H+](C4CCOCC4)C3)[nH]c2c1	ZINC000035446862	394493196	/nfs/dbraw/zinc/49/31/96/394493196.db2.gz	BSWQVLBBSHCBHA-ZDUSSCGKSA-N	1	1	296.374	2.403	40	30	biogenic,in-vitro	CEEBMO
C=CCOC[C@@H]1CC[C@@H]2[C@@H]1OCC[N@@H+]2Cc1ccco1	ZINC000096249961	394677798	/nfs/dbraw/zinc/67/77/98/394677798.db2.gz	KEGRWEUSUFAMFX-NUEKZKHPSA-N	1	1	277.364	2.462	40	30		CEEBMO
C=CCOC[C@@H]1CC[C@@H]2[C@@H]1OCC[N@H+]2Cc1ccco1	ZINC000096249961	394677801	/nfs/dbraw/zinc/67/78/01/394677801.db2.gz	KEGRWEUSUFAMFX-NUEKZKHPSA-N	1	1	277.364	2.462	40	30		CEEBMO
C=CCN1C(=O)C[C@@H]2[C@@H]1CC[N@H+]2Cc1cccs1	ZINC000096055609	185075827	/nfs/dbraw/zinc/07/58/27/185075827.db2.gz	ZAHPTFBJLCTNAO-QWHCGFSZSA-N	1	1	262.378	2.109	40	30		CEEBMO
C=CCO[C@@H]1C[C@@H]2CN(Cc3ccc(F)cc3)CC[N@H+]2C1	ZINC000096082312	185093047	/nfs/dbraw/zinc/09/30/47/185093047.db2.gz	OLSPEKQPLJRUEA-IAGOWNOFSA-N	1	1	290.382	2.287	40	30		CEEBMO
C(=N\N1CC[NH+](Cc2ccccc2)CC1)\c1cccnc1	ZINC000013633099	361434619	/nfs/dbraw/zinc/43/46/19/361434619.db2.gz	BVUDSACVRDVVNU-RGEXLXHISA-N	1	1	280.375	2.233	40	30		CEEBMO
C=CCN1C(=O)C[C@@H]2[C@@H]1CC[N@@H+]2Cc1ccc(OC)cc1	ZINC000096183875	364407357	/nfs/dbraw/zinc/40/73/57/364407357.db2.gz	UOVCYTGIZUNDET-JKSUJKDBSA-N	1	1	286.375	2.056	40	30		CEEBMO
C=CC[N@H+]1CCC[C@]12CCCN(C(=O)c1ccc[nH]1)C2	ZINC000096214694	364413455	/nfs/dbraw/zinc/41/34/55/364413455.db2.gz	YCSRFCGZTQPQNO-INIZCTEOSA-N	1	1	273.380	2.271	40	30		CEEBMO
Nc1ccc2c(n1)NCCC2=[NH+]Nc1ccccc1	ZINC000104198356	364685830	/nfs/dbraw/zinc/68/58/30/364685830.db2.gz	XHUAUMLAPVPLPY-UNOMPAQXSA-N	1	1	253.309	2.296	40	30		CEEBMO
C/C(=[NH+]\NC(=S)NCC(C)C)c1ccc(N)cc1	ZINC000008615704	518463645	/nfs/dbraw/zinc/46/36/45/518463645.db2.gz	JQAHHXIEKYKGCE-MHWRWJLKSA-N	1	1	264.398	2.113	40	30		CEEBMO
C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CNC(=O)CC(C)(C)C	ZINC000008635460	560107024	/nfs/dbraw/zinc/10/70/24/560107024.db2.gz	NNKRBQBOCNRMGN-MELADBBJSA-N	1	1	264.413	2.435	40	30	biogenic,in-vitro	CEEBMO
C=CCO[C@@H]1C[N@@H+](Cc2ccncc2)[C@@H]2CCCO[C@H]12	ZINC000096042354	185070149	/nfs/dbraw/zinc/07/01/49/185070149.db2.gz	AZHXYWSEDACZNM-OAGGEKHMSA-N	1	1	274.364	2.016	40	30		CEEBMO
C=CCN1C(=O)CCC[C@@]12CCC[N@@H+](CC1CC1)C2	ZINC000096050023	364400672	/nfs/dbraw/zinc/40/06/72/364400672.db2.gz	XLKHNNLYMGDMKD-INIZCTEOSA-N	1	1	262.397	2.430	40	30		CEEBMO
C=CCOC[C@@H]1CC[C@@H]2[C@H]1OCC[N@@H+]2Cc1ccco1	ZINC000253373803	131142466	/nfs/dbraw/zinc/14/24/66/131142466.db2.gz	KEGRWEUSUFAMFX-IMJJTQAJSA-N	1	1	277.364	2.462	40	30		CEEBMO
C=CCOC[C@@H]1CC[C@@H]2[C@H]1OCC[N@H+]2Cc1ccco1	ZINC000253373803	131142467	/nfs/dbraw/zinc/14/24/67/131142467.db2.gz	KEGRWEUSUFAMFX-IMJJTQAJSA-N	1	1	277.364	2.462	40	30		CEEBMO
C=CCN1C(=O)CC[C@@H]2[C@H]1CC[N@H+]2Cc1cccs1	ZINC000096056512	185077226	/nfs/dbraw/zinc/07/72/26/185077226.db2.gz	UFTLIIBWPGYBKV-ZIAGYGMSSA-N	1	1	276.405	2.499	40	30		CEEBMO
CCc1ccc2nc(N3CC[NH+](C)CC3)c(C#N)cc2c1	ZINC000004130324	394455063	/nfs/dbraw/zinc/45/50/63/394455063.db2.gz	ONTLHFHKQLGSNY-UHFFFAOYSA-N	1	1	280.375	2.421	40	30		CEEBMO
C=CC[N@@H+]1CC[C@H]2O[C@H](C(=O)N3CCC(C)CC3)CC[C@H]21	ZINC000096100057	185097972	/nfs/dbraw/zinc/09/79/72/185097972.db2.gz	RXNLOXQKMNDUSH-OAGGEKHMSA-N	1	1	292.423	2.053	40	30		CEEBMO
C[C@@H](O)CC#CC[N@H+]1CCC[C@H](c2cccnc2)C1	ZINC000004187406	361303972	/nfs/dbraw/zinc/30/39/72/361303972.db2.gz	DBPAGPQKWSYXFH-ZBFHGGJFSA-N	1	1	258.365	2.035	40	30		CEEBMO
N#Cc1ccc(C[NH+]2CCN(c3ccccn3)CC2)cc1	ZINC000006653271	361336808	/nfs/dbraw/zinc/33/68/08/361336808.db2.gz	CEMPZWGPDXVUKB-UHFFFAOYSA-N	1	1	278.359	2.275	40	30		CEEBMO
C=CCO[C@H]1C[N@H+](Cc2cccc(C)n2)[C@@H]2CCCO[C@@H]21	ZINC000096187035	364406615	/nfs/dbraw/zinc/40/66/15/364406615.db2.gz	FMANAYBBOQNULC-IKGGRYGDSA-N	1	1	288.391	2.324	40	30		CEEBMO
C=CCOC[C@@]12CCCO[C@@H]1CC[N@@H+](CC=C)C2	ZINC000107711801	364711124	/nfs/dbraw/zinc/71/11/24/364711124.db2.gz	WJFVTXIIYUAOMP-CABCVRRESA-N	1	1	251.370	2.246	40	30		CEEBMO
C[N@@H+]1CCc2cccc3c2[C@H]1CC1=C3C(=O)C(=O)C=C1	ZINC000067664883	394580291	/nfs/dbraw/zinc/58/02/91/394580291.db2.gz	TWHAIXCLQAPZLR-CYBMUJFWSA-N	1	1	265.312	2.081	40	30	in-vitro	CEEBMO
C[N@H+]1CCc2cccc3c2[C@H]1CC1=C3C(=O)C(=O)C=C1	ZINC000067664883	394580296	/nfs/dbraw/zinc/58/02/96/394580296.db2.gz	TWHAIXCLQAPZLR-CYBMUJFWSA-N	1	1	265.312	2.081	40	30	in-vitro	CEEBMO
C=CCN1C(=O)CC[C@@]12CCC[N@@H+](C[C@@H]1CCOC1)CC2	ZINC000096217846	394677820	/nfs/dbraw/zinc/67/78/20/394677820.db2.gz	HACDIRBCFJOWBD-DOTOQJQBSA-N	1	1	292.423	2.056	40	30		CEEBMO
C=CCN1C(=O)CC[C@]12CCC[N@@H+](C[C@@H]1CCOC1)CC2	ZINC000096217848	394678135	/nfs/dbraw/zinc/67/81/35/394678135.db2.gz	HACDIRBCFJOWBD-RDJZCZTQSA-N	1	1	292.423	2.056	40	30		CEEBMO
O/N=C1/CCC[C@H]1[NH+]1CCN(c2ccccc2)CC1	ZINC000100977205	394706366	/nfs/dbraw/zinc/70/63/66/394706366.db2.gz	AOYWKNYFTVERBV-VZHUHSAUSA-N	1	1	259.353	2.191	40	30		CEEBMO
Cc1nnc(C)n1/[NH+]=C/C=C/c1ccccc1[N+](=O)[O-]	ZINC000002948475	327549514	/nfs/dbraw/zinc/54/95/14/327549514.db2.gz	GCGQTICOXKOSJL-WYMAPRSLSA-N	1	1	271.280	2.350	40	30		CEEBMO
C=CCO[C@H]1CO[C@]2(C1)CCC[N@@H+](Cc1cccnc1)C2	ZINC000096048218	185073267	/nfs/dbraw/zinc/07/32/67/185073267.db2.gz	JVQNAVIHTRPEGN-SJORKVTESA-N	1	1	288.391	2.408	40	30		CEEBMO
C[C@@H]1C[C@@](O)(C#CCN(C)c2ccccc2)[C@@H](C)C[N@H+]1C	ZINC000012437317	361385569	/nfs/dbraw/zinc/38/55/69/361385569.db2.gz	GDXDUROGMQXTIE-JZXOWHBKSA-N	1	1	286.419	2.217	40	30		CEEBMO
N#Cc1ccc(N2C[C@]3(CC[N@@H+](CC4CC4)C3)CC2=O)cc1	ZINC000096238864	364417255	/nfs/dbraw/zinc/41/72/55/364417255.db2.gz	FZHATRIULZACNE-GOSISDBHSA-N	1	1	295.386	2.397	40	30		CEEBMO
CCNC(=S)N/[NH+]=C/c1ccc(N2CCCC2)cc1	ZINC000409373443	375522130	/nfs/dbraw/zinc/52/21/30/375522130.db2.gz	STKIURWOBXTDEI-LFIBNONCSA-N	1	1	276.409	2.105	40	30		CEEBMO
N#Cc1cccc(N[C@@H]2CO[C@]3(CC[N@@H+](CC4CC4)C3)C2)n1	ZINC000096047697	185073559	/nfs/dbraw/zinc/07/35/59/185073559.db2.gz	NERRUHJNKBRYPI-DOTOQJQBSA-N	1	1	298.390	2.009	40	30		CEEBMO
CC1=CC(C)(C)N(C)c2ccc(/C=[NH+]/NC(N)=S)cc21	ZINC000208437180	130749652	/nfs/dbraw/zinc/74/96/52/130749652.db2.gz	GWZDAJIZIIQPBL-RQZCQDPDSA-N	1	1	288.420	2.485	40	30		CEEBMO
C=CCOC[C@@H]1CC[C@@H]2[C@@H]1OCC[N@H+]2CC1CC1	ZINC000096055250	394675448	/nfs/dbraw/zinc/67/54/48/394675448.db2.gz	YZNOWRGIXREDML-RRFJBIMHSA-N	1	1	251.370	2.078	40	30		CEEBMO
C[N@@H+]1CCc2c(C#N)c(-n3cccc3C=O)sc2C1	ZINC000020131638	171020026	/nfs/dbraw/zinc/02/00/26/171020026.db2.gz	MQSIEHLLKAALSF-UHFFFAOYSA-N	1	1	271.345	2.211	40	30		CEEBMO
C[N@H+]1CCc2c(C#N)c(-n3cccc3C=O)sc2C1	ZINC000020131638	171020027	/nfs/dbraw/zinc/02/00/27/171020027.db2.gz	MQSIEHLLKAALSF-UHFFFAOYSA-N	1	1	271.345	2.211	40	30		CEEBMO
COc1ccccc1N1CC[NH+]([C@H]2CCC/C2=N/O)CC1	ZINC000100964939	364552520	/nfs/dbraw/zinc/55/25/20/364552520.db2.gz	LAPJEAJXDVFNFY-ZSRMJVKVSA-N	1	1	289.379	2.200	40	30		CEEBMO
O/N=C1/CCC[C@@H]1[NH+]1CCN(c2ccccc2)CC1	ZINC000100977209	364553869	/nfs/dbraw/zinc/55/38/69/364553869.db2.gz	AOYWKNYFTVERBV-RIBQPWQFSA-N	1	1	259.353	2.191	40	30		CEEBMO
C=CCO[C@H]1C[N@@H+](Cc2ccncc2)[C@@H]2CCCO[C@@H]21	ZINC000107207368	364709324	/nfs/dbraw/zinc/70/93/24/364709324.db2.gz	AZHXYWSEDACZNM-PMPSAXMXSA-N	1	1	274.364	2.016	40	30		CEEBMO
C=CCOC[C@H]1CC[C@@H]2[C@@H](CC[N@@H+]2Cc2nccs2)O1	ZINC000306135376	376541658	/nfs/dbraw/zinc/54/16/58/376541658.db2.gz	OPHQCNPKLUTSFV-MGPQQGTHSA-N	1	1	294.420	2.468	40	30		CEEBMO
C=CCOC[C@H]1CC[C@@H]2[C@@H](CC[N@H+]2Cc2nccs2)O1	ZINC000306135376	376541663	/nfs/dbraw/zinc/54/16/63/376541663.db2.gz	OPHQCNPKLUTSFV-MGPQQGTHSA-N	1	1	294.420	2.468	40	30		CEEBMO
Nc1ccc2c(n1)NCCC2=[NH+]Nc1ccccc1	ZINC000053278106	326990939	/nfs/dbraw/zinc/99/09/39/326990939.db2.gz	XHUAUMLAPVPLPY-XDHOZWIPSA-N	1	1	253.309	2.296	40	30		CEEBMO
C=CCO[C@H]1C[N@H+](Cc2c(C)noc2C)[C@@H]2CCCO[C@@H]21	ZINC000096187034	364407574	/nfs/dbraw/zinc/40/75/74/364407574.db2.gz	HTPNSPFXWHUIHE-PMPSAXMXSA-N	1	1	292.379	2.226	40	30		CEEBMO
N#Cc1cccc(N[C@@H]2CO[C@@]3(CC[N@@H+](CC4CC4)C3)C2)n1	ZINC000096047699	185073404	/nfs/dbraw/zinc/07/34/04/185073404.db2.gz	NERRUHJNKBRYPI-RDJZCZTQSA-N	1	1	298.390	2.009	40	30		CEEBMO
C[N@H+]1CCC[C@]12CCCN(C(=O)c1cccc(C#N)c1)C2	ZINC000096071395	185087536	/nfs/dbraw/zinc/08/75/36/185087536.db2.gz	QFRUUAHRQPAIDD-QGZVFWFLSA-N	1	1	283.375	2.259	40	30		CEEBMO
CCCC/C=C1/CC[C@@H](C[NH+]2CCOCC2)C1=O	ZINC000001631984	361212317	/nfs/dbraw/zinc/21/23/17/361212317.db2.gz	CREVBJLJEKUOIC-UUSOHVMFSA-N	1	1	251.370	2.414	40	30		CEEBMO
C[NH+]1CCN(/N=C/c2ccccc2Br)CC1	ZINC000003225468	361269607	/nfs/dbraw/zinc/26/96/07/361269607.db2.gz	ILOQAXWNJHSTPT-GXDHUFHOSA-N	1	1	282.185	2.030	40	30		CEEBMO
C=CC[N@@H+]1CCCC12CCN(c1ncc(F)cn1)CC2	ZINC000096063182	364399637	/nfs/dbraw/zinc/39/96/37/364399637.db2.gz	WAYJZGHBBDUWIO-UHFFFAOYSA-N	1	1	276.359	2.237	40	30		CEEBMO
C=CCOC[C@@H]1CC[C@H]2[C@H]1OCC[N@@H+]2Cc1ccco1	ZINC000253373802	131142053	/nfs/dbraw/zinc/14/20/53/131142053.db2.gz	KEGRWEUSUFAMFX-BPUTZDHNSA-N	1	1	277.364	2.462	40	30		CEEBMO
C=CCOC[C@@H]1CC[C@H]2[C@H]1OCC[N@H+]2Cc1ccco1	ZINC000253373802	131142054	/nfs/dbraw/zinc/14/20/54/131142054.db2.gz	KEGRWEUSUFAMFX-BPUTZDHNSA-N	1	1	277.364	2.462	40	30		CEEBMO
COc1c2c(cc3c1[C@H](C/C(C)=N\O)[N@@H+](C)CC3)OCO2	ZINC000032110851	286188602	/nfs/dbraw/zinc/18/86/02/286188602.db2.gz	YOYOJDLMJVKPRB-RCEBRVLHSA-N	1	1	292.335	2.193	40	30		CEEBMO
C=CCO[C@H]1CO[C@@]2(C1)CCC[N@@H+](Cc1ccccn1)C2	ZINC000096048212	185073121	/nfs/dbraw/zinc/07/31/21/185073121.db2.gz	HAZNXIXBXLIDEU-IAGOWNOFSA-N	1	1	288.391	2.408	40	30		CEEBMO
C=CCOCc1ncn2c1C[N@@H+](CC1CC1)CCC2	ZINC000096059000	185079485	/nfs/dbraw/zinc/07/94/85/185079485.db2.gz	FYJRPMBXBJJAFZ-UHFFFAOYSA-N	1	1	261.369	2.201	40	30		CEEBMO
C[NH+]1CCN(/N=C/c2ccc(Br)s2)CC1	ZINC000019681321	361547028	/nfs/dbraw/zinc/54/70/28/361547028.db2.gz	CCAJABDTQIPCPB-XYOKQWHBSA-N	1	1	288.214	2.092	40	30		CEEBMO
O=S(=O)(O[C@@H]1CCC[N@H+]2CCCC[C@@H]12)c1ccccc1	ZINC000017467227	285045094	/nfs/dbraw/zinc/04/50/94/285045094.db2.gz	CLNVSYGPHYJLMZ-LSDHHAIUSA-N	1	1	295.404	2.409	40	30		CEEBMO
CN(C)CC#CC[N@@H+]1CCC[C@]2(CCOC(C)(C)C2)C1	ZINC000003155525	289072165	/nfs/dbraw/zinc/07/21/65/289072165.db2.gz	FNHNVWBVDVWANA-QGZVFWFLSA-N	1	1	278.440	2.223	40	30		CEEBMO
CN(C)CC#CC[N@H+]1CCC[C@]2(CCOC(C)(C)C2)C1	ZINC000003155525	289072170	/nfs/dbraw/zinc/07/21/70/289072170.db2.gz	FNHNVWBVDVWANA-QGZVFWFLSA-N	1	1	278.440	2.223	40	30		CEEBMO
CN1c2ccccc2C(C)(C)/C1=C\C=[NH+]/NC(N)=S	ZINC000104082748	277217295	/nfs/dbraw/zinc/21/72/95/277217295.db2.gz	OUCGHHBRDRHMIP-PZDOZSIMSA-N	1	1	274.393	2.117	40	30		CEEBMO
CNC(=O)[C@@H]1CCC[C@]12CC[N@@H+](Cc1ccc(C#N)cc1)C2	ZINC000108532096	186222498	/nfs/dbraw/zinc/22/24/98/186222498.db2.gz	ZJEHUXZSHPGIBN-FUHWJXTLSA-N	1	1	297.402	2.296	40	30		CEEBMO
C=CC[N@@H+]1CCC[C@@]12CCCN(c1ccc(C)nn1)C2	ZINC000096071465	364400235	/nfs/dbraw/zinc/40/02/35/364400235.db2.gz	INSIWRZSLYTGEF-MRXNPFEDSA-N	1	1	272.396	2.406	40	30		CEEBMO
C=CCN1C(=O)C[C@H]2[C@@H]1CC[N@H+]2Cc1cccs1	ZINC000096245850	394678000	/nfs/dbraw/zinc/67/80/00/394678000.db2.gz	ZAHPTFBJLCTNAO-STQMWFEESA-N	1	1	262.378	2.109	40	30		CEEBMO
C=CC[N@@H+]1CC[C@@H]2[C@@H]1CCN2C(=O)Cc1cccc(F)c1	ZINC000096184344	364407467	/nfs/dbraw/zinc/40/74/67/364407467.db2.gz	KIQIQGZGHYYBGF-JKSUJKDBSA-N	1	1	288.366	2.229	40	30		CEEBMO
C=CC[N@H+]1CC[C@H]2[C@H]1CCN2C(=O)c1ccc(C#N)cc1	ZINC000306127566	518868250	/nfs/dbraw/zinc/86/82/50/518868250.db2.gz	GCGFNGYMXMZFSO-CVEARBPZSA-N	1	1	281.359	2.033	40	30		CEEBMO
C=CCO[C@H]1CO[C@@]2(C1)CCC[N@@H+](Cc1cccnc1)C2	ZINC000096048216	185073338	/nfs/dbraw/zinc/07/33/38/185073338.db2.gz	JVQNAVIHTRPEGN-IAGOWNOFSA-N	1	1	288.391	2.408	40	30		CEEBMO
C=CCO[C@H]1C[N@H+](Cc2scnc2C)[C@@H]2CCCO[C@@H]21	ZINC000096187050	364407089	/nfs/dbraw/zinc/40/70/89/364407089.db2.gz	LZUCTNOVXBQNJL-IPYPFGDCSA-N	1	1	294.420	2.386	40	30		CEEBMO
C=CC[N@H+]1CCC[C@]12CCCN(C(=O)c1ccncc1)C2	ZINC000096214861	364413209	/nfs/dbraw/zinc/41/32/09/364413209.db2.gz	UPZXNPZGCOCCFD-KRWDZBQOSA-N	1	1	285.391	2.338	40	30		CEEBMO
COc1c2c(cc3c1[C@@H](C/C(C)=N\O)[N@@H+](C)CC3)OCO2	ZINC000032110853	394488416	/nfs/dbraw/zinc/48/84/16/394488416.db2.gz	YOYOJDLMJVKPRB-WIWNTQSISA-N	1	1	292.335	2.193	40	30		CEEBMO
C=CCOc1ccc(C(=O)N2CC[NH+](CC)CC2)cc1	ZINC000006438651	170201277	/nfs/dbraw/zinc/20/12/77/170201277.db2.gz	UKPOVOMGAKAVSE-UHFFFAOYSA-N	1	1	274.364	2.029	40	30		CEEBMO
N=C(NC(N)=[NH2+])Nc1cc2ccccc2c2ccccc12	ZINC000006583961	170215651	/nfs/dbraw/zinc/21/56/51/170215651.db2.gz	FTPZXGWEJWEUOK-UHFFFAOYSA-N	1	1	277.331	2.213	40	30		CEEBMO
C=CCN1C(=O)CC[C@@H]2[C@H]1CC[N@H+]2Cc1ccco1	ZINC000096056511	185077054	/nfs/dbraw/zinc/07/70/54/185077054.db2.gz	JNZWCJCKAAFUEF-ZIAGYGMSSA-N	1	1	260.337	2.031	40	30		CEEBMO
C#CCC1([N@H+](Cc2ccccc2)[C@H](CO)C(C)C)COC1	ZINC000306145448	539660603	/nfs/dbraw/zinc/66/06/03/539660603.db2.gz	FQANMICWABBOLM-QGZVFWFLSA-N	1	1	287.403	2.298	40	30		CEEBMO
C=CCN1C(=O)CC[C@]12CCC[N@@H+](C[C@H]1CCOC1)CC2	ZINC000107225326	186163056	/nfs/dbraw/zinc/16/30/56/186163056.db2.gz	HACDIRBCFJOWBD-WBVHZDCISA-N	1	1	292.423	2.056	40	30		CEEBMO
C=CCO[C@H]1C[C@@H]2CN(Cc3ccc(F)cc3)CC[N@H+]2C1	ZINC000096082313	185092701	/nfs/dbraw/zinc/09/27/01/185092701.db2.gz	OLSPEKQPLJRUEA-SJORKVTESA-N	1	1	290.382	2.287	40	30		CEEBMO
CNC(=O)[C@H]1CCC[C@@]12CC[N@@H+](Cc1ccc(C#N)cc1)C2	ZINC000108532108	186222667	/nfs/dbraw/zinc/22/26/67/186222667.db2.gz	ZJEHUXZSHPGIBN-AEFFLSMTSA-N	1	1	297.402	2.296	40	30		CEEBMO
C=C(C)COc1ccccc1C[N@H+]1CC[C@@H](CO)C1	ZINC000013570142	361433100	/nfs/dbraw/zinc/43/31/00/361433100.db2.gz	DHVROPYUBUXQFV-CQSZACIVSA-N	1	1	261.365	2.456	40	30		CEEBMO
CCCC/C=C1\CC[C@H](C[NH+]2CCOCC2)C1=O	ZINC000031842136	361719468	/nfs/dbraw/zinc/71/94/68/361719468.db2.gz	CREVBJLJEKUOIC-BRRGFWCPSA-N	1	1	251.370	2.414	40	30		CEEBMO
CSC(=N\N=C/c1ccc2c(c1)OCO2)/[NH+]=C/N(C)C	ZINC000104245020	364688654	/nfs/dbraw/zinc/68/86/54/364688654.db2.gz	MZZDNCNLUGOOQP-UHVOUMHOSA-N	1	1	292.364	2.058	40	30		CEEBMO
C#C[C@@](C)(CC)OC[C@@H](O)C[N@@H+]1C[C@H](C)C[C@H](C)C1	ZINC000012421390	394463211	/nfs/dbraw/zinc/46/32/11/394463211.db2.gz	MQWLVIZKUISFFO-FZKCQIBNSA-N	1	1	267.413	2.144	40	30		CEEBMO
C=CCO[C@H]1CO[C@@]2(C1)CCC[N@@H+](Cc1ccncc1)C2	ZINC000096048220	185072864	/nfs/dbraw/zinc/07/28/64/185072864.db2.gz	MKNNWZQGPBVIOZ-IAGOWNOFSA-N	1	1	288.391	2.408	40	30		CEEBMO
C=CCOC[C@@H]1CC[C@@H]2[C@@H]1OCC[N@@H+]2Cc1ccoc1	ZINC000096055228	185075381	/nfs/dbraw/zinc/07/53/81/185075381.db2.gz	ZXWHGTIELFWJIP-ARFHVFGLSA-N	1	1	277.364	2.462	40	30		CEEBMO
C=CCOC[C@@H]1CC[C@@H]2[C@@H]1OCC[N@H+]2Cc1ccoc1	ZINC000096055228	185075382	/nfs/dbraw/zinc/07/53/82/185075382.db2.gz	ZXWHGTIELFWJIP-ARFHVFGLSA-N	1	1	277.364	2.462	40	30		CEEBMO
C=CCN1CC[N@H+](Cc2cccnc2)Cc2cccnc21	ZINC000096060954	185082551	/nfs/dbraw/zinc/08/25/51/185082551.db2.gz	FULFMFDYLSGLKQ-UHFFFAOYSA-N	1	1	280.375	2.485	40	30		CEEBMO
C=CCN1CC[N@@H+](Cc2cccnc2)Cc2cccnc21	ZINC000096060954	185082553	/nfs/dbraw/zinc/08/25/53/185082553.db2.gz	FULFMFDYLSGLKQ-UHFFFAOYSA-N	1	1	280.375	2.485	40	30		CEEBMO
C=CCOC[C@@]12CCCO[C@H]1CC[N@@H+](CC=C)C2	ZINC000107711804	186188088	/nfs/dbraw/zinc/18/80/88/186188088.db2.gz	WJFVTXIIYUAOMP-GJZGRUSLSA-N	1	1	251.370	2.246	40	30		CEEBMO
N#Cc1cccc(C(=O)N2CC[C@H]3[C@H]2CC[N@H+]3CC2CC2)c1	ZINC000096184413	364407293	/nfs/dbraw/zinc/40/72/93/364407293.db2.gz	GNJGCSJVPNSGQS-DLBZAZTESA-N	1	1	295.386	2.257	40	30		CEEBMO
N#Cc1ccc(C(=O)N2CC[C@H]3[C@H]2CC[N@H+]3CC2CC2)cc1	ZINC000096184420	364407614	/nfs/dbraw/zinc/40/76/14/364407614.db2.gz	WBWARFAHNTVGAU-DLBZAZTESA-N	1	1	295.386	2.257	40	30		CEEBMO
C[NH+](C)c1c(N)cc(C#N)n1Cc1ccc(F)cc1	ZINC000225863718	370323352	/nfs/dbraw/zinc/32/33/52/370323352.db2.gz	NXUPVGZKHTVYTR-UHFFFAOYSA-N	1	1	258.300	2.195	40	30		CEEBMO
CN(C)CC[N@@H+](C)CCC(=O)/C=C\c1ccccc1	ZINC000023478115	394475259	/nfs/dbraw/zinc/47/52/59/394475259.db2.gz	YBIAHEWOHLDHDX-KTKRTIGZSA-N	1	1	260.381	2.152	40	30		CEEBMO
CN(CCC(=O)/C=C\c1ccccc1)CC[NH+](C)C	ZINC000023478115	394475263	/nfs/dbraw/zinc/47/52/63/394475263.db2.gz	YBIAHEWOHLDHDX-KTKRTIGZSA-N	1	1	260.381	2.152	40	30		CEEBMO
C=CCOC[C@]12CCCO[C@H]1CC[N@@H+](CC=C)C2	ZINC000096039719	394675468	/nfs/dbraw/zinc/67/54/68/394675468.db2.gz	WJFVTXIIYUAOMP-LSDHHAIUSA-N	1	1	251.370	2.246	40	30		CEEBMO
C=CC[N@H+]1C[C@H](OCc2cccnc2)[C@H]2OCCC[C@H]21	ZINC000096040941	185069340	/nfs/dbraw/zinc/06/93/40/185069340.db2.gz	RFSPAACZBLOUDH-PMPSAXMXSA-N	1	1	274.364	2.016	40	30		CEEBMO
C=CCO[C@H]1C[C@@H]2CN(Cc3cccs3)CC[N@H+]2C1	ZINC000096054961	185076105	/nfs/dbraw/zinc/07/61/05/185076105.db2.gz	AXYZGCIXDFWSOS-KGLIPLIRSA-N	1	1	278.421	2.209	40	30		CEEBMO
C=CCOC[C@@H]1Cn2nccc2C[N@H+](Cc2ccoc2)C1	ZINC000096059221	185078765	/nfs/dbraw/zinc/07/87/65/185078765.db2.gz	BXPTWANXDRQQQT-HNNXBMFYSA-N	1	1	287.363	2.311	40	30		CEEBMO
C=CCOC[C@@H]1Cn2nccc2C[N@@H+](Cc2ccoc2)C1	ZINC000096059221	185078766	/nfs/dbraw/zinc/07/87/66/185078766.db2.gz	BXPTWANXDRQQQT-HNNXBMFYSA-N	1	1	287.363	2.311	40	30		CEEBMO
C=CCO[C@@H]1CO[C@@]2(C1)CCC[N@@H+](CC1CCOCC1)C2	ZINC000096048229	185073232	/nfs/dbraw/zinc/07/32/32/185073232.db2.gz	NZOCQYFDIKMNNM-DLBZAZTESA-N	1	1	295.423	2.239	40	30		CEEBMO
C=CCOC[C@@H]1CCC[C@@]12C[N@@H+](CC1CC1)CCO2	ZINC000096051893	185074958	/nfs/dbraw/zinc/07/49/58/185074958.db2.gz	OQAUXXBVQZCSNZ-JKSUJKDBSA-N	1	1	265.397	2.470	40	30		CEEBMO
C[C@H](O)CC#CC[N@H+]1CCC[C@H](c2cccnc2)C1	ZINC000004187405	361304057	/nfs/dbraw/zinc/30/40/57/361304057.db2.gz	DBPAGPQKWSYXFH-HOCLYGCPSA-N	1	1	258.365	2.035	40	30		CEEBMO
C=CCN1CC[N@@H+](Cc2cnn(C)c2)Cc2ccc(C)nc21	ZINC000096199054	364408498	/nfs/dbraw/zinc/40/84/98/364408498.db2.gz	QIDQMXOVSRLQPD-UHFFFAOYSA-N	1	1	297.406	2.132	40	30		CEEBMO
C=CCN1CC[N@H+](Cc2cnn(C)c2)Cc2ccc(C)nc21	ZINC000096199054	364408505	/nfs/dbraw/zinc/40/85/05/364408505.db2.gz	QIDQMXOVSRLQPD-UHFFFAOYSA-N	1	1	297.406	2.132	40	30		CEEBMO
COc1ccccc1CC(=[NH2+])NOC(=O)c1ccccc1	ZINC000004905746	170039276	/nfs/dbraw/zinc/03/92/76/170039276.db2.gz	ANCGNRAMISFVIZ-UHFFFAOYSA-N	1	1	284.315	2.367	40	30		CEEBMO
C=CCN1CC[N@@H+](CC2CCOCC2)Cc2cccnc21	ZINC000096198893	364408469	/nfs/dbraw/zinc/40/84/69/364408469.db2.gz	ORBPASBHCHMMJC-UHFFFAOYSA-N	1	1	287.407	2.316	40	30		CEEBMO
C=CCO[C@H]1CC[N@@H+]([C@@H]2CCOC2)[C@H]1Cc1cccnc1	ZINC000096200540	364410372	/nfs/dbraw/zinc/41/03/72/364410372.db2.gz	KZYYQSJIOGPBRI-IKGGRYGDSA-N	1	1	288.391	2.059	40	30		CEEBMO
CSC(=N\N=C/c1ccc(N(C)C)cc1)/[NH+]=C\N(C)C	ZINC000104244989	364688484	/nfs/dbraw/zinc/68/84/84/364688484.db2.gz	LULOPAIKRWPJLJ-DXBSASHUSA-N	1	1	291.424	2.395	40	30		CEEBMO
C=CCOC[C@]12CCCO[C@H]1CC[N@@H+](CC1CC1)C2	ZINC000096056930	394675770	/nfs/dbraw/zinc/67/57/70/394675770.db2.gz	QGMKTRYGJBEFCK-JKSUJKDBSA-N	1	1	265.397	2.470	40	30		CEEBMO
C=CCO[C@@H]1CO[C@]2(C1)CCC[N@@H+](CC1CC1)C2	ZINC000096048227	394676156	/nfs/dbraw/zinc/67/61/56/394676156.db2.gz	SWZUIJKGMWHZFO-GJZGRUSLSA-N	1	1	251.370	2.223	40	30		CEEBMO
C=CCOC[C@@H]1CC[C@H]2[C@@H]1OCC[N@@H+]2Cc1ccco1	ZINC000096249963	394678195	/nfs/dbraw/zinc/67/81/95/394678195.db2.gz	KEGRWEUSUFAMFX-CWRNSKLLSA-N	1	1	277.364	2.462	40	30		CEEBMO
C=CCOC[C@@H]1CC[C@H]2[C@@H]1OCC[N@H+]2Cc1ccco1	ZINC000096249963	394678198	/nfs/dbraw/zinc/67/81/98/394678198.db2.gz	KEGRWEUSUFAMFX-CWRNSKLLSA-N	1	1	277.364	2.462	40	30		CEEBMO
C=CCOC[C@H]1CC[C@@H]2[C@@H](CC[N@H+]2Cc2ccccn2)O1	ZINC000096056391	185077545	/nfs/dbraw/zinc/07/75/45/185077545.db2.gz	FRYRWZDNAOFROQ-BRWVUGGUSA-N	1	1	288.391	2.406	40	30		CEEBMO
N#Cc1cccc(C[N@@H+]2CC[C@@H](O)[C@@H]2Cc2cccnc2)c1	ZINC000096200102	256819552	/nfs/dbraw/zinc/81/95/52/256819552.db2.gz	LQTPCRAWZSWXNH-ZWKOTPCHSA-N	1	1	293.370	2.131	40	30		CEEBMO
C=CCNC(=O)[C@@H]1CCC[N@@H+](Cc2ccccc2)C1	ZINC000038832433	174157075	/nfs/dbraw/zinc/15/70/75/174157075.db2.gz	SXGHAMJGNWJYEQ-OAHLLOKOSA-N	1	1	258.365	2.201	40	30		CEEBMO
CCCCCCCCNC(=S)N1CC[NH+](C)CC1	ZINC000100339518	364545045	/nfs/dbraw/zinc/54/50/45/364545045.db2.gz	MJRWEAUNTQOLAG-UHFFFAOYSA-N	1	1	271.474	2.469	40	30		CEEBMO
CSC(=N/N=C\c1ccc(N(C)C)cc1)/[NH+]=C\N(C)C	ZINC000104244981	364688237	/nfs/dbraw/zinc/68/82/37/364688237.db2.gz	LULOPAIKRWPJLJ-YMLHXFGYSA-N	1	1	291.424	2.395	40	30		CEEBMO
C=CCN1C[C@@H]2C[N@H+](Cc3ccc(C)s3)C[C@@H]2C1=O	ZINC000096245010	394678351	/nfs/dbraw/zinc/67/83/51/394678351.db2.gz	IHZGYXVOXZETOV-JSGCOSHPSA-N	1	1	276.405	2.133	40	30		CEEBMO
C=CCO[C@H]1C[C@H]2CN(Cc3ccsc3)CC[N@H+]2C1	ZINC000096054971	185075836	/nfs/dbraw/zinc/07/58/36/185075836.db2.gz	NAKFFNJBZIGNJP-GJZGRUSLSA-N	1	1	278.421	2.209	40	30		CEEBMO
C=CCN1C(=O)CC[C@@]12CCC[N@@H+](C[C@H]1CCOC1)CC2	ZINC000107225330	186163275	/nfs/dbraw/zinc/16/32/75/186163275.db2.gz	HACDIRBCFJOWBD-NVXWUHKLSA-N	1	1	292.423	2.056	40	30		CEEBMO
C=CC[N@@H+]1CCC[C@]12CCCN(c1ccc(C)nn1)C2	ZINC000096071464	364399563	/nfs/dbraw/zinc/39/95/63/364399563.db2.gz	INSIWRZSLYTGEF-INIZCTEOSA-N	1	1	272.396	2.406	40	30		CEEBMO
C=CCOC[C@@H]1CC[C@H]2[C@H]1OCC[N@H+]2CC1CC1	ZINC000253378025	131141843	/nfs/dbraw/zinc/14/18/43/131141843.db2.gz	YZNOWRGIXREDML-KKUMJFAQSA-N	1	1	251.370	2.078	40	30		CEEBMO
COc1ccc2c(c1O)C1=CC(=O)CC[C@]13CC[N@H+](C)[C@H]3C2	ZINC000005046164	170060573	/nfs/dbraw/zinc/06/05/73/170060573.db2.gz	DVKQWZBRBGLGDK-YJBOKZPZSA-N	1	1	299.370	2.394	40	30		CEEBMO
C[NH+]1CCN(/N=C/c2cccc3ccccc23)CC1	ZINC000006673167	170224882	/nfs/dbraw/zinc/22/48/82/170224882.db2.gz	ZOAYVYRITYPJTD-GHRIWEEISA-N	1	1	253.349	2.421	40	30		CEEBMO
C=CCO[C@@H]1C[C@H]2CN(Cc3ccsc3)CC[N@H+]2C1	ZINC000096054970	185076356	/nfs/dbraw/zinc/07/63/56/185076356.db2.gz	NAKFFNJBZIGNJP-LSDHHAIUSA-N	1	1	278.421	2.209	40	30		CEEBMO
C=CCOC[C@H]1Cn2nccc2C[N@H+](Cc2ccco2)C1	ZINC000096059218	185078597	/nfs/dbraw/zinc/07/85/97/185078597.db2.gz	GVCJSYCKXLBIGL-CQSZACIVSA-N	1	1	287.363	2.311	40	30		CEEBMO
C=CCOC[C@H]1Cn2nccc2C[N@@H+](Cc2ccco2)C1	ZINC000096059218	185078598	/nfs/dbraw/zinc/07/85/98/185078598.db2.gz	GVCJSYCKXLBIGL-CQSZACIVSA-N	1	1	287.363	2.311	40	30		CEEBMO
NC(=[NH2+])Nc1nc(-c2cccc(Cl)c2)cs1	ZINC000027631066	361655939	/nfs/dbraw/zinc/65/59/39/361655939.db2.gz	BOIJVRICTVPWJK-UHFFFAOYSA-N	1	1	252.730	2.368	40	30		CEEBMO
C=CCO[C@H]1C[C@H]2CN(Cc3ccc(F)cc3)CC[N@H+]2C1	ZINC000096082315	185092100	/nfs/dbraw/zinc/09/21/00/185092100.db2.gz	OLSPEKQPLJRUEA-IRXDYDNUSA-N	1	1	290.382	2.287	40	30		CEEBMO
C[NH+](C)c1c(N)cc(C#N)n1Cc1cccc(F)c1	ZINC000225863694	370323701	/nfs/dbraw/zinc/32/37/01/370323701.db2.gz	HCZHMZPUDJVDBZ-UHFFFAOYSA-N	1	1	258.300	2.195	40	30		CEEBMO
O=S(=O)(O[C@H]1CCC[N@H+]2CCCC[C@@H]12)c1ccccc1	ZINC000017467231	285045051	/nfs/dbraw/zinc/04/50/51/285045051.db2.gz	CLNVSYGPHYJLMZ-GJZGRUSLSA-N	1	1	295.404	2.409	40	30		CEEBMO
C=CCOC[C@@H]1CC[C@@H]2[C@H]1OCC[N@@H+]2Cc1ccccn1	ZINC000253374073	131142302	/nfs/dbraw/zinc/14/23/02/131142302.db2.gz	LBPRTRBULJQNKG-UAGQMJEPSA-N	1	1	288.391	2.264	40	30		CEEBMO
C=CCOC[C@@H]1CC[C@@H]2[C@H]1OCC[N@H+]2Cc1ccccn1	ZINC000253374073	131142303	/nfs/dbraw/zinc/14/23/03/131142303.db2.gz	LBPRTRBULJQNKG-UAGQMJEPSA-N	1	1	288.391	2.264	40	30		CEEBMO
COC[C@H]1CC[C@H]2[C@H](CC[N@H+]2Cc2cccc(C#N)c2)O1	ZINC000096186610	364407420	/nfs/dbraw/zinc/40/74/20/364407420.db2.gz	LYZFZVHZDKLENZ-IKGGRYGDSA-N	1	1	286.375	2.327	40	30		CEEBMO
C#CCC(C)(C)OC[C@H](O)C[N@@H+]1C[C@H](C)C[C@H](C)C1	ZINC000028295156	394481615	/nfs/dbraw/zinc/48/16/15/394481615.db2.gz	CAFOVVIQRMNLMA-QLFBSQMISA-N	1	1	267.413	2.144	40	30		CEEBMO
C=CCOC[C@@]12CCCO[C@@H]1CC[N@@H+](CC1CC1)C2	ZINC000096056927	394675403	/nfs/dbraw/zinc/67/54/03/394675403.db2.gz	QGMKTRYGJBEFCK-CVEARBPZSA-N	1	1	265.397	2.470	40	30		CEEBMO
COc1ccc2c(c1O)[C@]13CC[N@@H+](C)[C@H](C2)[C@@H]1C=CC(=O)C3	ZINC000034827628	295277707	/nfs/dbraw/zinc/27/77/07/295277707.db2.gz	SLJDAVMWFVYEFI-IYOUNJFTSA-N	1	1	299.370	2.044	40	30		CEEBMO
C=CCO[C@@H]1CO[C@@]2(C1)CCC[N@@H+](Cc1ccccn1)C2	ZINC000096048213	185073487	/nfs/dbraw/zinc/07/34/87/185073487.db2.gz	HAZNXIXBXLIDEU-DLBZAZTESA-N	1	1	288.391	2.408	40	30		CEEBMO
C=CCO[C@@H]1CC[C@H]2[C@H]1OCC[N@@H+]2Cc1ccncc1	ZINC000096057825	185079560	/nfs/dbraw/zinc/07/95/60/185079560.db2.gz	QVVVBMQIYHRNID-ARFHVFGLSA-N	1	1	274.364	2.016	40	30		CEEBMO
C=CCO[C@@H]1CC[C@H]2[C@H]1OCC[N@H+]2Cc1ccncc1	ZINC000096057825	185079562	/nfs/dbraw/zinc/07/95/62/185079562.db2.gz	QVVVBMQIYHRNID-ARFHVFGLSA-N	1	1	274.364	2.016	40	30		CEEBMO
C=CC[N@H+]1CC[C@@H]2[C@@H]1CCN2C(=O)c1ccsc1	ZINC000096184335	364407214	/nfs/dbraw/zinc/40/72/14/364407214.db2.gz	NRSOYNOSZBIZAI-QWHCGFSZSA-N	1	1	262.378	2.223	40	30		CEEBMO
C=CC[N@@H+]1CCCC12CCN(c1ncc(C)cn1)CC2	ZINC000096159377	364402538	/nfs/dbraw/zinc/40/25/38/364402538.db2.gz	RPQASEFZGYKIFM-UHFFFAOYSA-N	1	1	272.396	2.406	40	30		CEEBMO
COc1c2c(cc3c1[C@@H](C/C(C)=N/O)[N@@H+](C)CC3)OCO2	ZINC000100747607	394706085	/nfs/dbraw/zinc/70/60/85/394706085.db2.gz	YOYOJDLMJVKPRB-LKBVRNOZSA-N	1	1	292.335	2.193	40	30		CEEBMO
CN(/N=C\c1ccc(Cl)c(Cl)c1)C1=[NH+]CCN1	ZINC000017253838	361506847	/nfs/dbraw/zinc/50/68/47/361506847.db2.gz	MFQXSPRVEFLOAH-APSNUPSMSA-N	1	1	271.151	2.218	40	30		CEEBMO
CNC(=O)[C@@H]1CCC[C@@]12CC[N@@H+](Cc1ccc(C#N)cc1)C2	ZINC000108532103	186221733	/nfs/dbraw/zinc/22/17/33/186221733.db2.gz	ZJEHUXZSHPGIBN-WMZOPIPTSA-N	1	1	297.402	2.296	40	30		CEEBMO
CCCCO/C=C/C#C[C@@]1(O)C[C@@H](C)[N@@H+](C)C[C@@H]1C	ZINC000009242544	394461788	/nfs/dbraw/zinc/46/17/88/394461788.db2.gz	MBUQRHNOWHNVIX-PQQJHVPDSA-N	1	1	265.397	2.411	40	30		CEEBMO
C#C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CNC(=O)C1CCCCC1	ZINC000008300576	565095887	/nfs/dbraw/zinc/09/58/87/565095887.db2.gz	MOTXLXROTWHNGX-CWRNSKLLSA-N	1	1	274.408	2.027	40	30	biogenic,in-vitro	CEEBMO
C=CCO[C@@H]1C[C@@H]2CN(Cc3cccs3)CC[N@H+]2C1	ZINC000096054960	185076696	/nfs/dbraw/zinc/07/66/96/185076696.db2.gz	AXYZGCIXDFWSOS-ZIAGYGMSSA-N	1	1	278.421	2.209	40	30		CEEBMO
C=CC[N@@H+]1CC[C@@H]2[C@@H]1CCN2C(=O)c1ccc(OC)cc1	ZINC000096184370	364407261	/nfs/dbraw/zinc/40/72/61/364407261.db2.gz	CNIARUGTOSULGG-JKSUJKDBSA-N	1	1	286.375	2.170	40	30		CEEBMO
Cc1ncnc2c1CC[N@@H+](Cc1cccc(C#N)c1)CC2	ZINC000096254956	364418781	/nfs/dbraw/zinc/41/87/81/364418781.db2.gz	YRYFUJIIRDAMFE-UHFFFAOYSA-N	1	1	278.359	2.258	40	30		CEEBMO
CSC(=N\N=C/c1ccc2c(c1)OCO2)/[NH+]=C\N(C)C	ZINC000104245014	364688623	/nfs/dbraw/zinc/68/86/23/364688623.db2.gz	MZZDNCNLUGOOQP-FIQLKCNTSA-N	1	1	292.364	2.058	40	30		CEEBMO
CSC(=N\N=C/c1cccs1)/[NH+]=C/N(C)C	ZINC000104245040	364688691	/nfs/dbraw/zinc/68/86/91/364688691.db2.gz	QEZFOERBFFMZGZ-LDIQMTGRSA-N	1	1	254.384	2.391	40	30		CEEBMO
C=CC[N@@H+]1CC[C@@H]2[C@H]1CCN2Cc1c(C)noc1C	ZINC000306142677	376541345	/nfs/dbraw/zinc/54/13/45/376541345.db2.gz	XGGLAMOMZZVEOZ-HUUCEWRRSA-N	1	1	261.369	2.126	40	30		CEEBMO
C=CCN1CC[C@@H]2[C@H]1CC[N@H+]2Cc1c(C)noc1C	ZINC000306142677	376541352	/nfs/dbraw/zinc/54/13/52/376541352.db2.gz	XGGLAMOMZZVEOZ-HUUCEWRRSA-N	1	1	261.369	2.126	40	30		CEEBMO
C=CCN1CC[C@@H]2[C@H]1CC[N@@H+]2Cc1c(C)noc1C	ZINC000306142677	376541359	/nfs/dbraw/zinc/54/13/59/376541359.db2.gz	XGGLAMOMZZVEOZ-HUUCEWRRSA-N	1	1	261.369	2.126	40	30		CEEBMO
COc1cc2c3c(c1O)C1(C=CC(=O)C=C1)C[C@@H]3[N@@H+](C)CC2	ZINC000031291696	277395240	/nfs/dbraw/zinc/39/52/40/277395240.db2.gz	PNJUPRNTSWJWAX-ZDUSSCGKSA-N	1	1	297.354	2.266	40	30	in-man	CEEBMO
C=CCN1C(=O)CC[C@@H]2[C@H]1CC[N@H+]2Cc1csc(C)n1	ZINC000096056517	185077783	/nfs/dbraw/zinc/07/77/83/185077783.db2.gz	AZUZJMCVFXUKBC-ZIAGYGMSSA-N	1	1	291.420	2.203	40	30		CEEBMO
C=CCN1C(=O)CC[C@@H]2[C@H]1CC[N@@H+]2Cc1csc(C)n1	ZINC000096056517	185077785	/nfs/dbraw/zinc/07/77/85/185077785.db2.gz	AZUZJMCVFXUKBC-ZIAGYGMSSA-N	1	1	291.420	2.203	40	30		CEEBMO
C[NH+]1CCN(/N=C/c2cccc(Br)c2)CC1	ZINC000003225472	361269536	/nfs/dbraw/zinc/26/95/36/361269536.db2.gz	JAILEGTXGLEIIL-GXDHUFHOSA-N	1	1	282.185	2.030	40	30		CEEBMO
C[C@H](O)CC#CC[N@H+]1CCC[C@@H](c2cccnc2)C1	ZINC000015276558	361469380	/nfs/dbraw/zinc/46/93/80/361469380.db2.gz	DBPAGPQKWSYXFH-GOEBONIOSA-N	1	1	258.365	2.035	40	30		CEEBMO
C=CC[N@@H+]1CC[C@@H]2[C@@H]1CCN2C(=O)c1ccccc1F	ZINC000096184361	364407386	/nfs/dbraw/zinc/40/73/86/364407386.db2.gz	NEZVINXRFKCHQT-LSDHHAIUSA-N	1	1	274.339	2.301	40	30		CEEBMO
C=CC[N@H+]1CC[C@@H]2[C@H]1CCN2C(=O)c1ccc(C#N)cc1	ZINC000306127567	376540798	/nfs/dbraw/zinc/54/07/98/376540798.db2.gz	GCGFNGYMXMZFSO-HZPDHXFCSA-N	1	1	281.359	2.033	40	30		CEEBMO
C=CCOC[C@@H]1CC[C@@H]2[C@H]1OCC[N@@H+]2Cc1ccncc1	ZINC000253373551	131141905	/nfs/dbraw/zinc/14/19/05/131141905.db2.gz	JHNXZCQSVLGQLW-BBWFWOEESA-N	1	1	288.391	2.264	40	30		CEEBMO
C=CCOC[C@@H]1CC[C@@H]2[C@H]1OCC[N@H+]2Cc1ccncc1	ZINC000253373551	131141907	/nfs/dbraw/zinc/14/19/07/131141907.db2.gz	JHNXZCQSVLGQLW-BBWFWOEESA-N	1	1	288.391	2.264	40	30		CEEBMO
C=CCO[C@@H]1CO[C@]2(C1)CCC[N@@H+](Cc1ccccn1)C2	ZINC000096048215	185072875	/nfs/dbraw/zinc/07/28/75/185072875.db2.gz	HAZNXIXBXLIDEU-IRXDYDNUSA-N	1	1	288.391	2.408	40	30		CEEBMO
C=CCO[C@@H]1CO[C@@]2(C1)CCC[N@@H+](Cc1ccncc1)C2	ZINC000096048221	185073157	/nfs/dbraw/zinc/07/31/57/185073157.db2.gz	MKNNWZQGPBVIOZ-DLBZAZTESA-N	1	1	288.391	2.408	40	30		CEEBMO
C=CCOC[C@@H]1CC[C@H]2[C@@H]1OCC[N@@H+]2Cc1ccccn1	ZINC000096055248	185076789	/nfs/dbraw/zinc/07/67/89/185076789.db2.gz	LBPRTRBULJQNKG-BHYGNILZSA-N	1	1	288.391	2.264	40	30		CEEBMO
C=CCOC[C@@H]1CC[C@H]2[C@@H]1OCC[N@H+]2Cc1ccccn1	ZINC000096055248	185076790	/nfs/dbraw/zinc/07/67/90/185076790.db2.gz	LBPRTRBULJQNKG-BHYGNILZSA-N	1	1	288.391	2.264	40	30		CEEBMO
C[C@@H]1C[C@@](O)(C#CCN(C)c2ccccc2)[C@H](C)C[N@H+]1C	ZINC000004456040	361317436	/nfs/dbraw/zinc/31/74/36/361317436.db2.gz	GDXDUROGMQXTIE-NUJGCVRESA-N	1	1	286.419	2.217	40	30		CEEBMO
CCCC/C=C1\CC[C@@H](C[NH+]2CCOCC2)C1=O	ZINC000031842133	361719802	/nfs/dbraw/zinc/71/98/02/361719802.db2.gz	CREVBJLJEKUOIC-GUVYXZIWSA-N	1	1	251.370	2.414	40	30		CEEBMO
C=CCN1CC[C@H]2C[N@@H+](Cc3ccsc3)C[C@@H]2C1=O	ZINC000096249047	394677837	/nfs/dbraw/zinc/67/78/37/394677837.db2.gz	OIJPZYBUMLEGJG-KBPBESRZSA-N	1	1	276.405	2.214	40	30		CEEBMO
C=CCOC[C@@H]1CC[C@@H]2[C@@H]1OCC[N@@H+]2Cc1ccncc1	ZINC000096082443	185092593	/nfs/dbraw/zinc/09/25/93/185092593.db2.gz	JHNXZCQSVLGQLW-GVDBMIGSSA-N	1	1	288.391	2.264	40	30		CEEBMO
C=CCOC[C@@H]1CC[C@@H]2[C@@H]1OCC[N@H+]2Cc1ccncc1	ZINC000096082443	185092594	/nfs/dbraw/zinc/09/25/94/185092594.db2.gz	JHNXZCQSVLGQLW-GVDBMIGSSA-N	1	1	288.391	2.264	40	30		CEEBMO
C=CC[N@@H+]1CC[C@H]2[C@H]1CCN2Cc1c(C)noc1C	ZINC000096184325	344239336	/nfs/dbraw/zinc/23/93/36/344239336.db2.gz	XGGLAMOMZZVEOZ-CABCVRRESA-N	1	1	261.369	2.126	40	30		CEEBMO
C=CCN1CC[C@H]2[C@H]1CC[N@H+]2Cc1c(C)noc1C	ZINC000096184325	344239339	/nfs/dbraw/zinc/23/93/39/344239339.db2.gz	XGGLAMOMZZVEOZ-CABCVRRESA-N	1	1	261.369	2.126	40	30		CEEBMO
C=CCN1CC[C@H]2[C@H]1CC[N@@H+]2Cc1c(C)noc1C	ZINC000096184325	344239341	/nfs/dbraw/zinc/23/93/41/344239341.db2.gz	XGGLAMOMZZVEOZ-CABCVRRESA-N	1	1	261.369	2.126	40	30		CEEBMO
Cc1ccc(C)c2nc(N3CC[NH+](C)CC3)c(C#N)cc12	ZINC000011986487	361369921	/nfs/dbraw/zinc/36/99/21/361369921.db2.gz	IJXMEXNUFUSQIX-UHFFFAOYSA-N	1	1	280.375	2.475	40	30		CEEBMO
C=CC[N@H+]1CC[C@H]2[C@@H]1CCN2C(=O)c1ccc(C#N)cc1	ZINC000096184367	364406345	/nfs/dbraw/zinc/40/63/45/364406345.db2.gz	GCGFNGYMXMZFSO-HOTGVXAUSA-N	1	1	281.359	2.033	40	30		CEEBMO
CSC(=N/N=C\c1ccc(N(C)C)cc1)/[NH+]=C/N(C)C	ZINC000104244985	364687966	/nfs/dbraw/zinc/68/79/66/364687966.db2.gz	LULOPAIKRWPJLJ-ARGQGFEJSA-N	1	1	291.424	2.395	40	30		CEEBMO
CSC(=N/N=C\c1ccc2c(c1)OCO2)/[NH+]=C/N(C)C	ZINC000104245009	364688829	/nfs/dbraw/zinc/68/88/29/364688829.db2.gz	MZZDNCNLUGOOQP-WOAAZTGESA-N	1	1	292.364	2.058	40	30		CEEBMO
C=CC[N@@H+]1CCC[C@@]12CCCN(C(=O)c1cccn1C)C2	ZINC000096214867	394678246	/nfs/dbraw/zinc/67/82/46/394678246.db2.gz	HXEBXTLPLDTOFK-QGZVFWFLSA-N	1	1	287.407	2.282	40	30		CEEBMO
C=CCOC[C@H]1Cn2nccc2C[N@H+](Cc2ccoc2)C1	ZINC000096059222	185079344	/nfs/dbraw/zinc/07/93/44/185079344.db2.gz	BXPTWANXDRQQQT-OAHLLOKOSA-N	1	1	287.363	2.311	40	30		CEEBMO
C=CCOC[C@H]1Cn2nccc2C[N@@H+](Cc2ccoc2)C1	ZINC000096059222	185079345	/nfs/dbraw/zinc/07/93/45/185079345.db2.gz	BXPTWANXDRQQQT-OAHLLOKOSA-N	1	1	287.363	2.311	40	30		CEEBMO
C=CCOCc1ncn2c1C[N@H+](Cc1cccnc1)CCC2	ZINC000096058999	185079516	/nfs/dbraw/zinc/07/95/16/185079516.db2.gz	NVBNHIKVJQTULQ-UHFFFAOYSA-N	1	1	298.390	2.387	40	30		CEEBMO
C=CCOCc1ncn2c1C[N@@H+](Cc1cccnc1)CCC2	ZINC000096058999	185079517	/nfs/dbraw/zinc/07/95/17/185079517.db2.gz	NVBNHIKVJQTULQ-UHFFFAOYSA-N	1	1	298.390	2.387	40	30		CEEBMO
C#CCC(C)(C)OC[C@@H](O)C[N@H+]1CCc2ccccc2C1	ZINC000028295177	361670499	/nfs/dbraw/zinc/67/04/99/361670499.db2.gz	VPTTUFXGZFVCHC-KRWDZBQOSA-N	1	1	287.403	2.224	40	30		CEEBMO
C=CCO[C@H]1CO[C@]2(C1)CCC[N@@H+](Cc1ccncc1)C2	ZINC000096048222	185072580	/nfs/dbraw/zinc/07/25/80/185072580.db2.gz	MKNNWZQGPBVIOZ-SJORKVTESA-N	1	1	288.391	2.408	40	30		CEEBMO
C=CCO[C@@H]1CO[C@]2(C1)CCC[N@@H+](Cc1cccnc1)C2	ZINC000096048219	185072909	/nfs/dbraw/zinc/07/29/09/185072909.db2.gz	JVQNAVIHTRPEGN-IRXDYDNUSA-N	1	1	288.391	2.408	40	30		CEEBMO
CN(/N=C/c1ccc(Cl)c(Cl)c1)C1=[NH+]CCN1	ZINC000001643160	361213567	/nfs/dbraw/zinc/21/35/67/361213567.db2.gz	MFQXSPRVEFLOAH-FRKPEAEDSA-N	1	1	271.151	2.218	40	30		CEEBMO
C#CCC(C)(C)OC[C@@H](O)C[N@@H+]1CCCC[C@H]1C	ZINC000035074983	394493254	/nfs/dbraw/zinc/49/32/54/394493254.db2.gz	IMVACYFJLOJCNW-KGLIPLIRSA-N	1	1	253.386	2.040	40	30		CEEBMO
C=CC[N@@H+]1CC[C@@H]2[C@@H]1CCN2Cc1csc(C)n1	ZINC000107709495	186188138	/nfs/dbraw/zinc/18/81/38/186188138.db2.gz	UXQHISHGUXQOLY-UONOGXRCSA-N	1	1	263.410	2.286	40	30		CEEBMO
C=CC[N@H+]1CCC[C@@]12CCCN(C(=O)c1ccncc1)C2	ZINC000096214860	364412880	/nfs/dbraw/zinc/41/28/80/364412880.db2.gz	UPZXNPZGCOCCFD-QGZVFWFLSA-N	1	1	285.391	2.338	40	30		CEEBMO
CSC(=N\N=C/c1cccs1)/[NH+]=C\N(C)C	ZINC000104245035	364688331	/nfs/dbraw/zinc/68/83/31/364688331.db2.gz	QEZFOERBFFMZGZ-CTKVDNPCSA-N	1	1	254.384	2.391	40	30		CEEBMO
CSC(=N/N=C\c1cccs1)/[NH+]=C\N(C)C	ZINC000104245025	364688854	/nfs/dbraw/zinc/68/88/54/364688854.db2.gz	QEZFOERBFFMZGZ-KGJLPYIISA-N	1	1	254.384	2.391	40	30		CEEBMO
C[N@H+]1CCC[C@H](C(=O)Nc2ccc(CC#N)cc2)C1	ZINC000216906590	189706860	/nfs/dbraw/zinc/70/68/60/189706860.db2.gz	IOXYZIBMWITJOA-ZDUSSCGKSA-N	1	1	257.337	2.033	40	30		CEEBMO
C=CCNC(=O)c1ccc(Cn2cc[nH+]c2C)cc1	ZINC000038832470	174157473	/nfs/dbraw/zinc/15/74/73/174157473.db2.gz	BCULMWHSSRFTDM-UHFFFAOYSA-N	1	1	255.321	2.156	40	30		CEEBMO
C=CCO[C@H]1CO[C@@]2(C1)CCC[N@@H+](CC1CCOCC1)C2	ZINC000096048228	185073115	/nfs/dbraw/zinc/07/31/15/185073115.db2.gz	NZOCQYFDIKMNNM-IAGOWNOFSA-N	1	1	295.423	2.239	40	30		CEEBMO
C=CCOC[C@@H]1CC[C@H]2[C@@H]1OCC[N@H+]2CC1CC1	ZINC000096055252	185075907	/nfs/dbraw/zinc/07/59/07/185075907.db2.gz	YZNOWRGIXREDML-SOUVJXGZSA-N	1	1	251.370	2.078	40	30		CEEBMO
C=CCN1CC[N@H+](C2CCOCC2)Cc2cccnc21	ZINC000096198896	364408267	/nfs/dbraw/zinc/40/82/67/364408267.db2.gz	DHPWBINRVRIVJT-UHFFFAOYSA-N	1	1	273.380	2.069	40	30		CEEBMO
C=CCO[C@H]1C[N@@H+](Cc2ccccn2)[C@@H]2CCCO[C@@H]21	ZINC000107207364	364709535	/nfs/dbraw/zinc/70/95/35/364709535.db2.gz	CUZZCXFFGDTFFI-PMPSAXMXSA-N	1	1	274.364	2.016	40	30		CEEBMO
C(=N\N1CC[NH+](Cc2ccccc2)CC1)\c1ccncc1	ZINC000019419356	275389248	/nfs/dbraw/zinc/38/92/48/275389248.db2.gz	ZYTPSGWPNMULQX-RGEXLXHISA-N	1	1	280.375	2.233	40	30		CEEBMO
N#Cc1cccc(N[C@H]2CO[C@]3(CC[N@@H+](CC4CC4)C3)C2)n1	ZINC000096047696	185073052	/nfs/dbraw/zinc/07/30/52/185073052.db2.gz	NERRUHJNKBRYPI-NVXWUHKLSA-N	1	1	298.390	2.009	40	30		CEEBMO
CN1CC[N@H+](Cc2cccc(C#N)c2)Cc2cccnc21	ZINC000096069169	185085239	/nfs/dbraw/zinc/08/52/39/185085239.db2.gz	BHZFPDQMAFTQLA-UHFFFAOYSA-N	1	1	278.359	2.405	40	30		CEEBMO
CN1CC[N@@H+](Cc2cccc(C#N)c2)Cc2cccnc21	ZINC000096069169	185085240	/nfs/dbraw/zinc/08/52/40/185085240.db2.gz	BHZFPDQMAFTQLA-UHFFFAOYSA-N	1	1	278.359	2.405	40	30		CEEBMO
CSC(=N\N=C/c1ccc(N(C)C)cc1)/[NH+]=C/N(C)C	ZINC000104244995	185942248	/nfs/dbraw/zinc/94/22/48/185942248.db2.gz	LULOPAIKRWPJLJ-SEDRELJTSA-N	1	1	291.424	2.395	40	30		CEEBMO
O=S(=O)(O[C@H]1CCC[N@H+]2CCCC[C@H]12)c1ccccc1	ZINC000005774800	361335137	/nfs/dbraw/zinc/33/51/37/361335137.db2.gz	CLNVSYGPHYJLMZ-CABCVRRESA-N	1	1	295.404	2.409	40	30		CEEBMO
C[N@H+]1CCC[C@@H](C(=O)Nc2ccc(CC#N)cc2)C1	ZINC000216906556	394452860	/nfs/dbraw/zinc/45/28/60/394452860.db2.gz	IOXYZIBMWITJOA-CYBMUJFWSA-N	1	1	257.337	2.033	40	30		CEEBMO
C=CCOC[C@H]1CC[C@@H]2[C@@H](CC[N@H+]2CC2CC2)O1	ZINC000096056393	394675709	/nfs/dbraw/zinc/67/57/09/394675709.db2.gz	MVQHZFSIZNDRLL-RBSFLKMASA-N	1	1	251.370	2.221	40	30		CEEBMO
C=CCNC(=O)[C@H]1CCC[N@@H+](Cc2ccccc2)C1	ZINC000038832434	174157381	/nfs/dbraw/zinc/15/73/81/174157381.db2.gz	SXGHAMJGNWJYEQ-HNNXBMFYSA-N	1	1	258.365	2.201	40	30		CEEBMO
C=CCN1C(=O)C[C@@H]2[C@@H]1CC[N@H+]2Cc1ccsc1	ZINC000096055614	185076806	/nfs/dbraw/zinc/07/68/06/185076806.db2.gz	KUPJPFGMVHKXIU-QWHCGFSZSA-N	1	1	262.378	2.109	40	30		CEEBMO
[NH3+][C@@H](CS)c1nc2ccc(Br)cc2[nH]1	ZINC000085397132	179050075	/nfs/dbraw/zinc/05/00/75/179050075.db2.gz	OZVHVCLGSKOWPE-LURJTMIESA-N	1	1	272.171	2.255	40	30		CEEBMO
C=CCN1CC[N@H+](Cc2ccncc2)Cc2cccnc21	ZINC000096060955	185082853	/nfs/dbraw/zinc/08/28/53/185082853.db2.gz	HKYPVVAIOCLONS-UHFFFAOYSA-N	1	1	280.375	2.485	40	30		CEEBMO
C=CCN1CC[N@@H+](Cc2ccncc2)Cc2cccnc21	ZINC000096060955	185082854	/nfs/dbraw/zinc/08/28/54/185082854.db2.gz	HKYPVVAIOCLONS-UHFFFAOYSA-N	1	1	280.375	2.485	40	30		CEEBMO
C=CC[N@@H+]1CCCC12CCN(C(=O)c1cccn1C)CC2	ZINC000096063184	185084209	/nfs/dbraw/zinc/08/42/09/185084209.db2.gz	BRAOQRPIPMKIFC-UHFFFAOYSA-N	1	1	287.407	2.282	40	30		CEEBMO
C=CC[N@@H+]1CC[C@@H]2[C@@H]1CCN2Cc1c(C)noc1C	ZINC000107198970	186162039	/nfs/dbraw/zinc/16/20/39/186162039.db2.gz	XGGLAMOMZZVEOZ-LSDHHAIUSA-N	1	1	261.369	2.126	40	30		CEEBMO
C=CCN1CC[C@@H]2[C@@H]1CC[N@H+]2Cc1c(C)noc1C	ZINC000107198970	186162041	/nfs/dbraw/zinc/16/20/41/186162041.db2.gz	XGGLAMOMZZVEOZ-LSDHHAIUSA-N	1	1	261.369	2.126	40	30		CEEBMO
C=CCN1CC[C@@H]2[C@@H]1CC[N@@H+]2Cc1c(C)noc1C	ZINC000107198970	186162042	/nfs/dbraw/zinc/16/20/42/186162042.db2.gz	XGGLAMOMZZVEOZ-LSDHHAIUSA-N	1	1	261.369	2.126	40	30		CEEBMO
COC(=O)C1CC[NH+](Cc2ccc(C#N)cc2F)CC1	ZINC000019479574	361537192	/nfs/dbraw/zinc/53/71/92/361537192.db2.gz	JHSDGHIHANOJFT-UHFFFAOYSA-N	1	1	276.311	2.082	40	30		CEEBMO
C=CCOC[C@@H]1CC[C@@H]2[C@H]1OCC[N@@H+]2Cc1ccoc1	ZINC000253378299	131142032	/nfs/dbraw/zinc/14/20/32/131142032.db2.gz	ZXWHGTIELFWJIP-XHSDSOJGSA-N	1	1	277.364	2.462	40	30		CEEBMO
C=CCOC[C@@H]1CC[C@@H]2[C@H]1OCC[N@H+]2Cc1ccoc1	ZINC000253378299	131142034	/nfs/dbraw/zinc/14/20/34/131142034.db2.gz	ZXWHGTIELFWJIP-XHSDSOJGSA-N	1	1	277.364	2.462	40	30		CEEBMO
C=CCO[C@H]1CO[C@@]2(C1)CCC[N@@H+](CC1CC1)C2	ZINC000096048224	394675409	/nfs/dbraw/zinc/67/54/09/394675409.db2.gz	SWZUIJKGMWHZFO-HUUCEWRRSA-N	1	1	251.370	2.223	40	30		CEEBMO
C=CCN1CC[C@]2(C[N@H+](Cc3ccco3)C[C@H]2C)C1=O	ZINC000249693112	534854137	/nfs/dbraw/zinc/85/41/37/534854137.db2.gz	NOGZMBDYCNRVNW-CZUORRHYSA-N	1	1	274.364	2.136	40	30		CEEBMO
C=CCOC[C@@]12CCCO[C@H]1CC[N@@H+](CC1CC1)C2	ZINC000096056929	185077404	/nfs/dbraw/zinc/07/74/04/185077404.db2.gz	QGMKTRYGJBEFCK-HOTGVXAUSA-N	1	1	265.397	2.470	40	30		CEEBMO
Cc1nnc([C@H]2CC[N@@H+](Cc3cccc(C#N)c3)C2)o1	ZINC000049169175	362343346	/nfs/dbraw/zinc/34/33/46/362343346.db2.gz	XSSHIHYDVRSJFF-AWEZNQCLSA-N	1	1	268.320	2.239	40	30	biogenic,in-vitro	CEEBMO
[NH3+][C@H](CS)c1nc2ccc(Br)cc2[nH]1	ZINC000085397130	179049835	/nfs/dbraw/zinc/04/98/35/179049835.db2.gz	OZVHVCLGSKOWPE-ZCFIWIBFSA-N	1	1	272.171	2.255	40	30		CEEBMO
O=S(=O)(O[C@@H]1CCC[N@H+]2CCCC[C@H]12)c1ccccc1	ZINC000005774792	361335428	/nfs/dbraw/zinc/33/54/28/361335428.db2.gz	CLNVSYGPHYJLMZ-HUUCEWRRSA-N	1	1	295.404	2.409	40	30		CEEBMO
C=CCOC[C@@H]1CC[C@H]2[C@H]1OCC[N@@H+]2Cc1ccccn1	ZINC000253374074	131141881	/nfs/dbraw/zinc/14/18/81/131141881.db2.gz	LBPRTRBULJQNKG-XIRDDKMYSA-N	1	1	288.391	2.264	40	30		CEEBMO
C=CCOC[C@@H]1CC[C@H]2[C@H]1OCC[N@H+]2Cc1ccccn1	ZINC000253374074	131141882	/nfs/dbraw/zinc/14/18/82/131141882.db2.gz	LBPRTRBULJQNKG-XIRDDKMYSA-N	1	1	288.391	2.264	40	30		CEEBMO
C=CCO[C@H]1CO[C@]2(C1)CCC[N@@H+](CC1CC1)C2	ZINC000096048226	394675380	/nfs/dbraw/zinc/67/53/80/394675380.db2.gz	SWZUIJKGMWHZFO-CABCVRRESA-N	1	1	251.370	2.223	40	30		CEEBMO
CC(C)CNC(=S)N/[NH+]=C/c1ccc(N(C)C)cc1	ZINC000005421216	170097892	/nfs/dbraw/zinc/09/78/92/170097892.db2.gz	IINKHOTUIHTFIQ-MHWRWJLKSA-N	1	1	278.425	2.207	40	30		CEEBMO
C=CC[N@H+]1CCO[C@H]2[C@H](OCc3csc(C)n3)CC[C@@H]21	ZINC000096041769	185070277	/nfs/dbraw/zinc/07/02/77/185070277.db2.gz	SSJOPOWCPBNPDN-RRFJBIMHSA-N	1	1	294.420	2.386	40	30		CEEBMO
C=CC[N@@H+]1CCO[C@H]2[C@H](OCc3csc(C)n3)CC[C@@H]21	ZINC000096041769	185070279	/nfs/dbraw/zinc/07/02/79/185070279.db2.gz	SSJOPOWCPBNPDN-RRFJBIMHSA-N	1	1	294.420	2.386	40	30		CEEBMO
C=CCN1C(=O)CC[C@H]2[C@@H]1CC[N@@H+]2Cc1c(C)noc1C	ZINC000096056516	185077378	/nfs/dbraw/zinc/07/73/78/185077378.db2.gz	GSCATOQGIGOYMT-GJZGRUSLSA-N	1	1	289.379	2.043	40	30		CEEBMO
C=CCOC[C@@H]1CC[C@H]2[C@@H]1OCC[N@@H+]2Cc1ccncc1	ZINC000096082445	185093265	/nfs/dbraw/zinc/09/32/65/185093265.db2.gz	JHNXZCQSVLGQLW-YESZJQIVSA-N	1	1	288.391	2.264	40	30		CEEBMO
C=CCOC[C@@H]1CC[C@H]2[C@@H]1OCC[N@H+]2Cc1ccncc1	ZINC000096082445	185093267	/nfs/dbraw/zinc/09/32/67/185093267.db2.gz	JHNXZCQSVLGQLW-YESZJQIVSA-N	1	1	288.391	2.264	40	30		CEEBMO
C=CC[N@@H+]1CC[C@@H]2[C@@H]1CCN2C(=O)c1ccoc1C	ZINC000096184334	364407553	/nfs/dbraw/zinc/40/75/53/364407553.db2.gz	PGJYOZWKWZPQMK-UONOGXRCSA-N	1	1	260.337	2.063	40	30		CEEBMO
C=CCO[C@H]1CO[C@]2(C1)CCC[N@@H+](Cc1ccccn1)C2	ZINC000096048214	364399845	/nfs/dbraw/zinc/39/98/45/364399845.db2.gz	HAZNXIXBXLIDEU-SJORKVTESA-N	1	1	288.391	2.408	40	30		CEEBMO
C=CCO[C@@H]1CC[N@@H+]([C@H]2CCOC2)[C@H]1Cc1cccnc1	ZINC000096200158	364409284	/nfs/dbraw/zinc/40/92/84/364409284.db2.gz	KZYYQSJIOGPBRI-YESZJQIVSA-N	1	1	288.391	2.059	40	30		CEEBMO
C=CCc1cc(C(=O)N2CC[NH+](CC)CC2)ccc1OC	ZINC000408705490	375514979	/nfs/dbraw/zinc/51/49/79/375514979.db2.gz	GYBZIFRWWHAKKJ-UHFFFAOYSA-N	1	1	288.391	2.201	40	30		CEEBMO
COc1ccc2c3c1O[C@@H]1CC(=O)C=C[C@]31CC[N@H+](C)C2	ZINC000004097653	295278614	/nfs/dbraw/zinc/27/86/14/295278614.db2.gz	QENVUHCAYXAROT-RHSMWYFYSA-N	1	1	285.343	2.059	40	30		CEEBMO
C=CCO[C@@H]1C[N@H+](Cc2c(C)noc2C)[C@@H]2CCCO[C@H]12	ZINC000097953780	526820703	/nfs/dbraw/zinc/82/07/03/526820703.db2.gz	HTPNSPFXWHUIHE-OAGGEKHMSA-N	1	1	292.379	2.226	40	30		CEEBMO
C=CCO[C@@H]1CO[C@@]2(C1)CCC[N@@H+](CC1CC1)C2	ZINC000096048225	185072466	/nfs/dbraw/zinc/07/24/66/185072466.db2.gz	SWZUIJKGMWHZFO-LSDHHAIUSA-N	1	1	251.370	2.223	40	30		CEEBMO
C[N@H+]1CCC[C@@]12CCCN(C(=O)c1cccc(C#N)c1)C2	ZINC000096071394	185087405	/nfs/dbraw/zinc/08/74/05/185087405.db2.gz	QFRUUAHRQPAIDD-KRWDZBQOSA-N	1	1	283.375	2.259	40	30		CEEBMO
C=CC[N@H+]1CC[C@@H]2[C@@H]1CCN2C(=O)c1cccc(C#N)c1	ZINC000096184360	364407483	/nfs/dbraw/zinc/40/74/83/364407483.db2.gz	XQDCVTVBWPLOQE-JKSUJKDBSA-N	1	1	281.359	2.033	40	30		CEEBMO
Nc1cc(N)c(C=[NH+]Nc2ccccc2)cc1C=O	ZINC000033368279	361778472	/nfs/dbraw/zinc/77/84/72/361778472.db2.gz	OLBTZHWNRLHWJK-IUXPMGMMSA-N	1	1	254.293	2.110	40	30		CEEBMO
C=CC[N@@H+]1CC[C@H](O)[C@@H](Oc2ccccc2F)CC1	ZINC000257213137	190013201	/nfs/dbraw/zinc/01/32/01/190013201.db2.gz	CGHVAIHIFURKGI-ZFWWWQNUSA-N	1	1	265.328	2.216	40	30		CEEBMO
C=CCOC[C@@H]1CC[C@H]2[C@H]1OCC[N@@H+]2Cc1ccoc1	ZINC000253378298	131142566	/nfs/dbraw/zinc/14/25/66/131142566.db2.gz	ZXWHGTIELFWJIP-JYJNAYRXSA-N	1	1	277.364	2.462	40	30		CEEBMO
C=CCOC[C@@H]1CC[C@H]2[C@H]1OCC[N@H+]2Cc1ccoc1	ZINC000253378298	131142568	/nfs/dbraw/zinc/14/25/68/131142568.db2.gz	ZXWHGTIELFWJIP-JYJNAYRXSA-N	1	1	277.364	2.462	40	30		CEEBMO
C=CCOC(=O)[C@H]([NH3+])Cc1ccc(OC(C)(C)C)cc1	ZINC000002244336	361231912	/nfs/dbraw/zinc/23/19/12/361231912.db2.gz	IRMUWTPTTKGXCA-CQSZACIVSA-N	1	1	277.364	2.463	40	30		CEEBMO
C[C@@H](O)CC#CC[N@H+]1CCC[C@@H](c2cccnc2)C1	ZINC000003623321	361286653	/nfs/dbraw/zinc/28/66/53/361286653.db2.gz	DBPAGPQKWSYXFH-GDBMZVCRSA-N	1	1	258.365	2.035	40	30		CEEBMO
C[NH+](C)c1c(N)cc(C#N)n1Cc1ccccc1F	ZINC000225863672	370323609	/nfs/dbraw/zinc/32/36/09/370323609.db2.gz	GGLPQJLNGWZMKD-UHFFFAOYSA-N	1	1	258.300	2.195	40	30		CEEBMO
CN1c2ccccc2C(C)(C)/C1=C/C=[NH+]/NC(N)=S	ZINC000017920184	273943025	/nfs/dbraw/zinc/94/30/25/273943025.db2.gz	OUCGHHBRDRHMIP-OOBCCFMBSA-N	1	1	274.393	2.117	40	30		CEEBMO
C=CCO[C@@H]1CO[C@]2(C1)CCC[N@@H+](CC1CCOCC1)C2	ZINC000096048231	185072610	/nfs/dbraw/zinc/07/26/10/185072610.db2.gz	NZOCQYFDIKMNNM-IRXDYDNUSA-N	1	1	295.423	2.239	40	30		CEEBMO
CN1c2ccccc2C(C)(C)/C1=C/C=[NH+]\NC(N)=S	ZINC000017421258	277217286	/nfs/dbraw/zinc/21/72/86/277217286.db2.gz	OUCGHHBRDRHMIP-FNOQKXNMSA-N	1	1	274.393	2.117	40	30		CEEBMO