smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCO[C@H]1CCN(Cc2cnn(C)c2)[C@H]1Cc1cnn(C)c1	ZINC000096200670	407248390	/nfs/dbraw/zinc/24/83/90/407248390.db2.gz	KWNGWPJWYFTDQS-IRXDYDNUSA-N	0	3	315.421	1.542	40	30		DDEBHN
CC(C=NNC(=S)SCc1ccccc1)=NNC(=N)N	ZINC000008647794	181570235	/nfs/dbraw/zinc/57/02/35/181570235.db2.gz	LDEMRUZJXFCTQM-CZCKSJKESA-N	0	3	308.436	1.639	40	30		DDEBHN
COc1ccc2c(c1O)[C@@]13CCN(C)[C@@H](C2)[C@H]1C=C(N)C(=O)C3	ZINC000242498642	257120771	/nfs/dbraw/zinc/12/07/71/257120771.db2.gz	HKVNAOURSLZOTE-SUFBMKPHSA-N	0	3	314.385	1.330	40	30		DDEBHN
C=CCN1C(=O)CC[C@@]12CCCN(Cc1cncn1C)CC2	ZINC000096217872	407252250	/nfs/dbraw/zinc/25/22/50/407252250.db2.gz	JBEZPXYXGBGNGB-QGZVFWFLSA-N	0	3	302.422	1.953	40	30		DDEBHN
O=C1O[C@@H](CN2CCCC2)CN1/N=C\c1ccc([N+](=O)[O-])o1	ZINC000004722206	181142207	/nfs/dbraw/zinc/14/22/07/181142207.db2.gz	HLKJBTYCFCJCMQ-ODYDIQAQSA-N	0	3	308.294	1.438	40	30		DDEBHN
CN(C)CC(CN(C)C)C(=O)C=Cc1ccc2c(c1)OCO2	ZINC000031960595	406945084	/nfs/dbraw/zinc/94/50/84/406945084.db2.gz	AKSYZSURTYBMGJ-ALCCZGGFSA-N	0	3	304.390	1.737	40	30		DDEBHN
CCN(CC)C[C@H]1CN(/N=C\c2ccc([N+](=O)[O-])o2)C(=O)O1	ZINC000004722210	276109855	/nfs/dbraw/zinc/10/98/55/276109855.db2.gz	HJORXTHPGVRDBO-ODYDIQAQSA-N	0	3	310.310	1.684	40	30		DDEBHN
C=CCN1CCOCC2(CCN(C(=O)C3CC(F)C3)CC2)C1	ZINC000585102440	354807897	/nfs/dbraw/zinc/80/78/97/354807897.db2.gz	LNRSYLDLUQJJJB-UHFFFAOYSA-N	0	3	310.413	1.862	40	30		DDEBHN
O=C1O[C@H](CN2CCCC2)CN1/N=C/c1ccc([N+](=O)[O-])o1	ZINC000001684414	406676063	/nfs/dbraw/zinc/67/60/63/406676063.db2.gz	HLKJBTYCFCJCMQ-LLUUXILJSA-N	0	3	308.294	1.438	40	30		DDEBHN
C[C@H](CN1C[C@@H](C)C[C@H](C)C1)NS(=O)(=O)CCCC#N	ZINC000096470354	298655537	/nfs/dbraw/zinc/65/55/37/298655537.db2.gz	OJIPSSBNVRHKET-MELADBBJSA-N	0	3	301.456	1.576	40	30		DDEBHN
C[NH2+]CC(=O)[N-]CC(F)(F)C(F)(F)C(F)(F)C(F)F	ZINC000103711487	257121713	/nfs/dbraw/zinc/12/17/13/257121713.db2.gz	JEJVSWNZHUQRQI-UHFFFAOYSA-N	0	3	302.165	1.493	40	30		DDEBHN
CCOC(=O)C=C(N)NNc1cc(Cl)ccc1[N+](=O)[O-]	ZINC000016682249	182057266	/nfs/dbraw/zinc/05/72/66/182057266.db2.gz	IMOOKMDTRZLWPV-UHFFFAOYSA-N	0	3	300.702	1.886	40	30		DDEBHN
C=CCN1CC[C@H]2O[C@H](C(=O)NCc3cccnc3)CC[C@H]21	ZINC000096100058	407236739	/nfs/dbraw/zinc/23/67/39/407236739.db2.gz	TWLOAQFKEUCFDO-OAGGEKHMSA-N	0	3	301.390	1.506	40	30		DDEBHN
CCN(CC)C[C@H]1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)O1	ZINC000001684418	279136536	/nfs/dbraw/zinc/13/65/36/279136536.db2.gz	HJORXTHPGVRDBO-NGPAHMQLSA-N	0	3	310.310	1.684	40	30		DDEBHN
CN(C)C[C@@H]1CN(/N=C\C=C\c2ccc([N+](=O)[O-])o2)C(=O)O1	ZINC000017313415	182082610	/nfs/dbraw/zinc/08/26/10/182082610.db2.gz	XXUAJSMVGSPMCV-SUJSKKBNSA-N	0	3	308.294	1.569	40	30		DDEBHN
CN(C)C[C@H]1OC[C@H]2CN(C(=O)c3ccc(C#N)cc3)CC[C@H]21	ZINC000096187307	407245648	/nfs/dbraw/zinc/24/56/48/407245648.db2.gz	MPXCHVXOMZKZJV-BRWVUGGUSA-N	0	3	313.401	1.597	40	30		DDEBHN
C=CCN1CCOCC2(CC(Cc3nc(N)ncc3F)C2)C1	ZINC000257335112	203057712	/nfs/dbraw/zinc/05/77/12/203057712.db2.gz	YISAOFSUSMWZKJ-UHFFFAOYSA-N	0	3	306.385	1.655	40	30		DDEBHN
C=CCN1CC[C@H]2O[C@H](C(=O)NCc3ccccn3)CC[C@H]21	ZINC000096065368	407233201	/nfs/dbraw/zinc/23/32/01/407233201.db2.gz	CGIRXVHLSCZIEH-OAGGEKHMSA-N	0	3	301.390	1.506	40	30		DDEBHN
COc1ccccc1CNC(=N)Nc1ccc([N+](=O)[O-])cn1	ZINC000225233042	490700737	/nfs/dbraw/zinc/70/07/37/490700737.db2.gz	DJLQAELZNFRKPC-UHFFFAOYSA-N	0	3	301.306	1.925	40	30		DDEBHN
C=CCOC[C@@]12CCCO[C@@H]1CCN(Cc1cnn(C)c1)C2	ZINC000107711619	407378771	/nfs/dbraw/zinc/37/87/71/407378771.db2.gz	KSPWTJLMLULZPK-SJORKVTESA-N	0	3	305.422	1.994	40	30		DDEBHN
C=CCN1CCO[C@@H]2CN(C(=O)c3ccccn3)CC[C@@H]2C1	ZINC000096082351	407235904	/nfs/dbraw/zinc/23/59/04/407235904.db2.gz	SJEVHJXDTRGSLL-GDBMZVCRSA-N	0	3	301.390	1.431	40	30		DDEBHN
CC#C[C@@](O)(C(=O)O[C@@H]1C2CCN(CC2)[C@H]1C)C1=CCCC1	ZINC000005601265	181262193	/nfs/dbraw/zinc/26/21/93/181262193.db2.gz	UCTOEHTYBBRGKA-OWQGQXMQSA-N	0	3	303.402	1.877	40	30		DDEBHN
CCOC(=O)C=C(N)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000016682256	182057311	/nfs/dbraw/zinc/05/73/11/182057311.db2.gz	CLIFCKYNTAEPMI-UHFFFAOYSA-N	0	3	311.254	1.140	40	30		DDEBHN
C#CCN(C)Cc1nc(C2(O)CCN(CC3CC3)CC2)cs1	ZINC000225470138	407586036	/nfs/dbraw/zinc/58/60/36/407586036.db2.gz	GVFPLCPTQXBOOS-UHFFFAOYSA-N	0	3	319.474	1.902	40	30	biogenic,in-vitro	DDEBHN
C=CCN1C[C@H]2OCC[C@H]2[C@H](C(=O)NCc2ccccn2)C1	ZINC000096064907	407232935	/nfs/dbraw/zinc/23/29/35/407232935.db2.gz	JZZXXGLNGYJMEQ-ARFHVFGLSA-N	0	3	301.390	1.221	40	30		DDEBHN
C=CCO[C@@H]1C[C@H]2CN(C(=O)c3ccc(F)cc3)CCN2C1	ZINC000096183239	407243815	/nfs/dbraw/zinc/24/38/15/407243815.db2.gz	DKAMUXJVQAXJCZ-JKSUJKDBSA-N	0	3	304.365	1.927	40	30		DDEBHN
CN1CCN(CC#N)C(=O)C12CCN(Cc1cccs1)CC2	ZINC000096050082	407228214	/nfs/dbraw/zinc/22/82/14/407228214.db2.gz	QPWHLTKRNRINAU-UHFFFAOYSA-N	0	3	318.446	1.380	40	30		DDEBHN
CN(C)C(=O)CN1CCC2(CN(CC#N)c3ccccc32)CC1	ZINC000096078844	407235433	/nfs/dbraw/zinc/23/54/33/407235433.db2.gz	SUKOYTLRQFWVCC-UHFFFAOYSA-N	0	3	312.417	1.452	40	30		DDEBHN
C=CCOC[C@]12CCCO[C@H]1CCN(Cc1cnn(C)c1)C2	ZINC000096039599	407225546	/nfs/dbraw/zinc/22/55/46/407225546.db2.gz	KSPWTJLMLULZPK-DLBZAZTESA-N	0	3	305.422	1.994	40	30		DDEBHN
CN(C)CCNc1nc(Nc2cccc(C#N)c2)cc(C2CC2)n1	ZINC000329053300	410073950	/nfs/dbraw/zinc/07/39/50/410073950.db2.gz	VFLXTLALQHJYDR-UHFFFAOYSA-N	0	3	322.416	1.787	40	30		DDEBHN
O=C1O[C@H](CN2CCCCC2)CN1/N=C/c1ccc([N+](=O)[O-])o1	ZINC000001684398	406675403	/nfs/dbraw/zinc/67/54/03/406675403.db2.gz	YENFAGOBPRLWCF-AZZDOICSSA-N	0	3	322.321	1.828	40	30		DDEBHN
C=CCOC[C@]12CCCO[C@@H]1CCN(Cc1cnn(C)c1)C2	ZINC000096039598	407225087	/nfs/dbraw/zinc/22/50/87/407225087.db2.gz	KSPWTJLMLULZPK-IAGOWNOFSA-N	0	3	305.422	1.994	40	30		DDEBHN
C=CCN1C(=O)CCC12CCC(NCc1cnn(C)c1)CC2	ZINC000096075851	407235460	/nfs/dbraw/zinc/23/54/60/407235460.db2.gz	ZENORWGZECHYSH-UHFFFAOYSA-N	0	3	302.422	2.000	40	30		DDEBHN
CN(C)CCNc1nc(Nc2ccccc2C#N)cc(C2CC2)n1	ZINC000328969917	410028017	/nfs/dbraw/zinc/02/80/17/410028017.db2.gz	DFWISDIHCZXIDL-UHFFFAOYSA-N	0	3	322.416	1.787	40	30		DDEBHN
C=CCN1CCO[C@@H]2CN(Cc3cccnc3OC)CC[C@@H]2C1	ZINC000096249628	407255713	/nfs/dbraw/zinc/25/57/13/407255713.db2.gz	FKUIUQRHNCCBFJ-NVXWUHKLSA-N	0	3	317.433	1.799	40	30		DDEBHN
C#CCN(C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccco1	ZINC000020503924	406887401	/nfs/dbraw/zinc/88/74/01/406887401.db2.gz	KUDMWTFYUBEIPE-HRCADAONSA-N	0	3	315.417	1.285	40	30	biogenic,in-vitro	DDEBHN
C=CCN1CC[C@H]2OCC[C@@]2(C(=O)NCCc2ccccn2)C1	ZINC000096038832	407224494	/nfs/dbraw/zinc/22/44/94/407224494.db2.gz	AOMIFJYDKNAKQS-SJLPKXTDSA-N	0	3	315.417	1.407	40	30		DDEBHN
COCCN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1cccc(C#N)c1	ZINC000096186229	407245627	/nfs/dbraw/zinc/24/56/27/407245627.db2.gz	HBSHPMBWIKRHDD-IAGOWNOFSA-N	0	3	313.401	1.770	40	30		DDEBHN
CN1CCN(CC#N)C(=O)C12CCN(Cc1ccsc1)CC2	ZINC000096050083	407227950	/nfs/dbraw/zinc/22/79/50/407227950.db2.gz	TUSPJSWLHIQHPG-UHFFFAOYSA-N	0	3	318.446	1.380	40	30		DDEBHN
C=CCO[C@@H]1C[C@H]2CN(C(=O)c3ccc(C)nc3)CCN2C1	ZINC000096183251	407243798	/nfs/dbraw/zinc/24/37/98/407243798.db2.gz	UYMOSHFWIRMOJC-JKSUJKDBSA-N	0	3	301.390	1.491	40	30		DDEBHN
CC(C=NNC(=S)SCc1ccccc1)=NNC(=N)N	ZINC000104191989	407349183	/nfs/dbraw/zinc/34/91/83/407349183.db2.gz	LDEMRUZJXFCTQM-MVVLNPSNSA-N	0	3	308.436	1.639	40	30		DDEBHN
C[C@@H](N)C(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)F	ZINC000103711480	257121324	/nfs/dbraw/zinc/12/13/24/257121324.db2.gz	ZRKPJHQGJFVBDR-GSVOUGTGSA-N	0	3	302.165	1.621	40	30		DDEBHN
CCN(CC)C[C@@H]1CN(/N=C\c2ccc([N+](=O)[O-])o2)C(=O)O1	ZINC000004722209	276106664	/nfs/dbraw/zinc/10/66/64/276106664.db2.gz	HJORXTHPGVRDBO-DKTFCQPKSA-N	0	3	310.310	1.684	40	30		DDEBHN
C=CCO[C@@H]1C[C@H]2CN(C(=O)Cc3ccccn3)CCN2C1	ZINC000096183253	407243536	/nfs/dbraw/zinc/24/35/36/407243536.db2.gz	VPEBPYQQIOTVDR-JKSUJKDBSA-N	0	3	301.390	1.112	40	30		DDEBHN
CN(C)C[C@@H]1CN(C(=O)c2cccc(C#N)c2)Cc2ccnn21	ZINC000585095428	354804481	/nfs/dbraw/zinc/80/44/81/354804481.db2.gz	XNFAOSQHRXIRQM-MRXNPFEDSA-N	0	3	309.373	1.513	40	30		DDEBHN
C=CCN1CC[C@@H]2OC[C@H](C(=O)NCc3cccnc3)C[C@@H]2C1	ZINC000096042657	407226032	/nfs/dbraw/zinc/22/60/32/407226032.db2.gz	SYLGODRFJUJLGN-ZACQAIPSSA-N	0	3	315.417	1.611	40	30		DDEBHN
O=C1O[C@@H](CN2CCCC2)CN1/N=C/c1ccc([N+](=O)[O-])o1	ZINC000001684416	406674789	/nfs/dbraw/zinc/67/47/89/406674789.db2.gz	HLKJBTYCFCJCMQ-NGPAHMQLSA-N	0	3	308.294	1.438	40	30		DDEBHN
CC#C[C@](O)(C(=O)O[C@@H]1C2CCN(CC2)[C@H]1C)C1=CCCC1	ZINC000005601247	406735678	/nfs/dbraw/zinc/73/56/78/406735678.db2.gz	UCTOEHTYBBRGKA-QANKJYHBSA-N	0	3	303.402	1.877	40	30		DDEBHN
C#CCN(C)CC[C@@H]1CC[C@H](O)[C@@H](C(=O)Nc2ccccc2)O1	ZINC000030879001	406935354	/nfs/dbraw/zinc/93/53/54/406935354.db2.gz	INUJBUFDZVKXIJ-ULQDDVLXSA-N	0	3	316.401	1.489	40	30	biogenic,in-vitro	DDEBHN
CCOC(=O)C=C(N)NNc1ccc(Cl)cc1[N+](=O)[O-]	ZINC000016682254	182057279	/nfs/dbraw/zinc/05/72/79/182057279.db2.gz	VYONBWWBRHUTHT-UHFFFAOYSA-N	0	3	300.702	1.886	40	30		DDEBHN
C=CCN1CC[C@@H]2OC[C@H](C(=O)Nc3cccnc3)C[C@@H]2C1	ZINC000096042670	407226413	/nfs/dbraw/zinc/22/64/13/407226413.db2.gz	XEMODANCBRAKSS-FMKPAKJESA-N	0	3	301.390	1.933	40	30		DDEBHN
COc1cccc(CNC(=N)Nc2ccc([N+](=O)[O-])cn2)c1	ZINC000225232988	256594880	/nfs/dbraw/zinc/59/48/80/256594880.db2.gz	DMAJPGVYLGXGPV-UHFFFAOYSA-N	0	3	301.306	1.925	40	30		DDEBHN
N#Cc1cccc(CN2C[C@@H]3CN(c4ncccn4)C[C@@H]3C2)c1	ZINC000096182371	407243731	/nfs/dbraw/zinc/24/37/31/407243731.db2.gz	LJJDLHFBFWXDJE-CALCHBBNSA-N	0	3	305.385	1.916	40	30		DDEBHN
C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccc(N(C)C)cc1	ZINC000008254592	352132804	/nfs/dbraw/zinc/13/28/04/352132804.db2.gz	ZUDTVTLBLZCKNV-QILLFSRXSA-N	0	3	311.429	1.826	40	30	biogenic,in-vitro	DDEBHN
C[C@H](N)C(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)F	ZINC000103711475	257121127	/nfs/dbraw/zinc/12/11/27/257121127.db2.gz	ZRKPJHQGJFVBDR-VKHMYHEASA-N	0	3	302.165	1.621	40	30		DDEBHN
C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CCCN(C)C1	ZINC000072849980	191237737	/nfs/dbraw/zinc/23/77/37/191237737.db2.gz	BNMMSJNVFKRDKJ-ZDUSSCGKSA-N	0	3	301.390	1.883	40	30		DDEBHN
C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(C)C1	ZINC000072849981	191238529	/nfs/dbraw/zinc/23/85/29/191238529.db2.gz	BNMMSJNVFKRDKJ-CYBMUJFWSA-N	0	3	301.390	1.883	40	30		DDEBHN
O=C1O[C@@H](CN2CCCCC2)CN1/N=C/c1ccc([N+](=O)[O-])o1	ZINC000001684400	406676040	/nfs/dbraw/zinc/67/60/40/406676040.db2.gz	YENFAGOBPRLWCF-AAWHYMEISA-N	0	3	322.321	1.828	40	30		DDEBHN
CC#C[C@](O)(C(=O)O[C@H]1C2CCN(CC2)[C@H]1C)C1=CCCC1	ZINC000005601246	181262495	/nfs/dbraw/zinc/26/24/95/181262495.db2.gz	UCTOEHTYBBRGKA-FDQGKXFDSA-N	0	3	303.402	1.877	40	30		DDEBHN
O=C1O[C@H](CN2CCCC2)CN1/N=C\c1ccc([N+](=O)[O-])o1	ZINC000004722207	181142551	/nfs/dbraw/zinc/14/25/51/181142551.db2.gz	HLKJBTYCFCJCMQ-DKTFCQPKSA-N	0	3	308.294	1.438	40	30		DDEBHN
CNC(=O)CN1CCCC12CCN(c1ccc(C#N)cc1)CC2	ZINC000096075252	407235149	/nfs/dbraw/zinc/23/51/49/407235149.db2.gz	ZRHNSAJSTFXGDB-UHFFFAOYSA-N	0	3	312.417	1.739	40	30		DDEBHN
N#Cc1cccc(CN[C@@H]2[C@@H](c3cccnc3)C[C@@H](O)[C@H]2O)c1	ZINC000077261937	406982289	/nfs/dbraw/zinc/98/22/89/406982289.db2.gz	GTJNUERTSZVKGK-BRSBDYLESA-N	0	3	309.369	1.321	40	30	biogenic,in-vitro	DDEBHN
C=CCO[C@@H]1C[C@H]2CN(C(=O)c3cccc(F)c3)CCN2C1	ZINC000096183242	407243614	/nfs/dbraw/zinc/24/36/14/407243614.db2.gz	AWGXQLKBNDOWAO-JKSUJKDBSA-N	0	3	304.365	1.927	40	30		DDEBHN
COc1ccc(C=NNC(=N)N)cc1I	ZINC000002168075	406683638	/nfs/dbraw/zinc/68/36/38/406683638.db2.gz	ZKBMWVJXTXQEMT-WLRTZDKTSA-N	0	3	318.118	1.117	40	30		DDEBHN
CCOC(=O)c1cnc2c(C#N)cccc2c1N1CCNCC1	ZINC000062719783	407231653	/nfs/dbraw/zinc/23/16/53/407231653.db2.gz	SGSREJGXEILTKZ-UHFFFAOYSA-N	0	3	310.357	1.693	40	30		DDEBHN
CCN(CC)C[C@@H]1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)O1	ZINC000001684420	406674382	/nfs/dbraw/zinc/67/43/82/406674382.db2.gz	HJORXTHPGVRDBO-LLUUXILJSA-N	0	3	310.310	1.684	40	30		DDEBHN
C=CCOc1ccc(C(=O)NCCCN2CCN(C)CC2)cc1	ZINC000217036439	407499340	/nfs/dbraw/zinc/49/93/40/407499340.db2.gz	LGVWBVKNZGTUOG-UHFFFAOYSA-N	0	3	317.433	1.619	40	30		DDEBHN
CN(C)C[C@@H]1CN(/N=C\C=C/c2ccc([N+](=O)[O-])o2)C(=O)O1	ZINC000017313410	182082850	/nfs/dbraw/zinc/08/28/50/182082850.db2.gz	XXUAJSMVGSPMCV-CAZQDULMSA-N	0	3	308.294	1.569	40	30		DDEBHN
C=CCO[C@@H]1C[C@H]2CN(Cc3cccnc3OC)CCN2C1	ZINC000096183230	407243109	/nfs/dbraw/zinc/24/31/09/407243109.db2.gz	XWBPVEKQDBKFFY-JKSUJKDBSA-N	0	3	303.406	1.551	40	30		DDEBHN
CN(C)C[C@@H]1CN(/N=C/C=C\c2ccc([N+](=O)[O-])o2)C(=O)O1	ZINC000017313413	182082872	/nfs/dbraw/zinc/08/28/72/182082872.db2.gz	XXUAJSMVGSPMCV-ONDPALKFSA-N	0	3	308.294	1.569	40	30		DDEBHN
CC#C[C@@](O)(C(=O)O[C@H]1C2CCN(CC2)[C@H]1C)C1=CCCC1	ZINC000005601264	406736306	/nfs/dbraw/zinc/73/63/06/406736306.db2.gz	UCTOEHTYBBRGKA-XCRHUMRWSA-N	0	3	303.402	1.877	40	30		DDEBHN
CN(C)Cc1cnc2n1CCN(Cc1cccc(C#N)c1)CC2	ZINC000096196786	407246803	/nfs/dbraw/zinc/24/68/03/407246803.db2.gz	FGNUVKLCDVZRIA-UHFFFAOYSA-N	0	3	309.417	1.875	40	30		DDEBHN
C=CCNC(=O)c1ccccc1NC(=O)C1CCN(C)CC1	ZINC000072849976	191237751	/nfs/dbraw/zinc/23/77/51/191237751.db2.gz	WUYBVHLWFFVMML-UHFFFAOYSA-N	0	3	301.390	1.883	40	30		DDEBHN
C=CCN1CCN(C)C2(CCN(Cc3ccc(C)o3)CC2)C1=O	ZINC000096050058	407228072	/nfs/dbraw/zinc/22/80/72/407228072.db2.gz	DFWKQXAUNIQUFU-UHFFFAOYSA-N	0	3	317.433	1.883	40	30		DDEBHN
C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)NCc1ccccc1	ZINC000008635462	352135642	/nfs/dbraw/zinc/13/56/42/352135642.db2.gz	OXLACVCIGZSUHZ-YESZJQIVSA-N	0	3	313.470	1.994	40	30	biogenic,in-vitro	DDEBHN
C=CCN1C(=O)CC[C@]12CCCN(Cc1cncn1C)CC2	ZINC000096217874	407252186	/nfs/dbraw/zinc/25/21/86/407252186.db2.gz	JBEZPXYXGBGNGB-KRWDZBQOSA-N	0	3	302.422	1.953	40	30		DDEBHN
C=CCOC[C@@]12CCCO[C@H]1CCN(Cc1cnn(C)c1)C2	ZINC000107711624	407378836	/nfs/dbraw/zinc/37/88/36/407378836.db2.gz	KSPWTJLMLULZPK-IRXDYDNUSA-N	0	3	305.422	1.994	40	30		DDEBHN
O=C1O[C@H](CN2CCCCC2)CN1/N=C\c1ccc([N+](=O)[O-])o1	ZINC000004722198	181142500	/nfs/dbraw/zinc/14/25/00/181142500.db2.gz	YENFAGOBPRLWCF-PWDRSIHYSA-N	0	3	322.321	1.828	40	30		DDEBHN
CN(C)C[C@@H]1CN(/N=C/C=C/c2ccc([N+](=O)[O-])o2)C(=O)O1	ZINC000001684430	282122468	/nfs/dbraw/zinc/12/24/68/282122468.db2.gz	XXUAJSMVGSPMCV-NPPATELTSA-N	0	3	308.294	1.569	40	30		DDEBHN
CCCCCNC(N)=NNC=C1C=Nc2ccc(CO)cc21	ZINC000012503245	519917117	/nfs/dbraw/zinc/91/71/17/519917117.db2.gz	URPUECXJHQGUDU-JLHYYAGUSA-N	0	3	301.394	1.835	40	30	aggregator,investigational	DDEBHN
CN1CC[C@@H](c2ccc(F)cc2)[C@H](COS(C)(=O)=O)C1	ZINC000065748374	184378406	/nfs/dbraw/zinc/37/84/06/184378406.db2.gz	HAEFSUMMZPPOJC-JSGCOSHPSA-N	0	3	301.383	1.837	40	30	in-vitro	DDEBHN
CN(C)CCC(=O)C(=Cc1ccc(O)cc1)C(=O)CCN(C)C	ZINC000001579204	406671893	/nfs/dbraw/zinc/67/18/93/406671893.db2.gz	MZIXAUGYHJEFFF-UHFFFAOYSA-N	0	3	318.417	1.817	40	30		DDEBHN
CN(C)C[C@H]1CN(C(=O)c2cccc(C#N)c2)Cc2ccnn21	ZINC000585095426	354803994	/nfs/dbraw/zinc/80/39/94/354803994.db2.gz	XNFAOSQHRXIRQM-INIZCTEOSA-N	0	3	309.373	1.513	40	30		DDEBHN
COc1ccc(CCNC(=N)Nc2ccc([N+](=O)[O-])cn2)cc1	ZINC000225233826	490700696	/nfs/dbraw/zinc/70/06/96/490700696.db2.gz	KXVXYEJMJBYLJW-UHFFFAOYSA-N	0	3	315.333	1.968	40	30		DDEBHN
N#Cc1cccc(CN[C@@H]2[C@@H](c3ccccc3)C[C@@H](O)[C@H]2O)c1	ZINC000072321866	191122141	/nfs/dbraw/zinc/12/21/41/191122141.db2.gz	DTPCMQJQNXDLRU-NCXUSEDFSA-N	0	3	308.381	1.926	40	30	biogenic,in-vitro	DDEBHN
N=C(NCc1ccc2c(c1)OCO2)Nc1ccc([N+](=O)[O-])cn1	ZINC000225234905	490700776	/nfs/dbraw/zinc/70/07/76/490700776.db2.gz	TUOVBVRJAHXTPJ-UHFFFAOYSA-N	0	3	315.289	1.645	40	30		DDEBHN
O=C1O[C@@H](CN2CCCCC2)CN1/N=C\c1ccc([N+](=O)[O-])o1	ZINC000004722197	181142282	/nfs/dbraw/zinc/14/22/82/181142282.db2.gz	YENFAGOBPRLWCF-IYVNWDGISA-N	0	3	322.321	1.828	40	30		DDEBHN
COc1ccc(CNC(=N)Nc2ccc([N+](=O)[O-])cn2)cc1	ZINC000225233551	490700715	/nfs/dbraw/zinc/70/07/15/490700715.db2.gz	YZHRMBOJXACFEV-UHFFFAOYSA-N	0	3	301.306	1.925	40	30		DDEBHN
CN(C)CC(CN(C)C)C(=O)C=Cc1ccc2c(c1)OCO2	ZINC000001582570	406672756	/nfs/dbraw/zinc/67/27/56/406672756.db2.gz	AKSYZSURTYBMGJ-FNORWQNLSA-N	0	3	304.390	1.737	40	30		DDEBHN
C=CCN1CC2(CCN(Cc3ccc(C)o3)CC2)OCC1=O	ZINC000096201366	407248582	/nfs/dbraw/zinc/24/85/82/407248582.db2.gz	KLZQQANRNQHZTF-UHFFFAOYSA-N	0	3	304.390	1.967	40	30		DDEBHN
C#CCN(C)CC[C@@H]1CC[C@H](O)[C@@H](C(=O)NC2CCCCC2)O1	ZINC000030878865	406935231	/nfs/dbraw/zinc/93/52/31/406935231.db2.gz	JKVMEYNDYMRBMI-ULQDDVLXSA-N	0	3	322.449	1.299	40	30	biogenic,in-vitro	DDEBHN