smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
[O-]c1ccccc1C#CC(F)(F)F	137093274	537990445	/nfs/dbraw/zinc/99/04/45/537990445.db2.gz	YMFCXLMTCVMBAJ-UHFFFAOYSA-N	-1	3	186.132	2.306	20	30		AEEDHM
C=CCC(C)(C)C(=O)[N-]OC(C)(C)C	1117794114	757647851	/nfs/dbraw/zinc/64/78/51/757647851.db2.gz	CEZJIHJYTILOPL-UHFFFAOYSA-N	-1	3	199.294	2.435	20	30		AEEDHM
C#CCCCCCC(=O)[N-]OC(C)C	1117769982	757649800	/nfs/dbraw/zinc/64/98/00/757649800.db2.gz	JRDYPPCTUNHJOV-UHFFFAOYSA-N	-1	3	197.278	2.026	20	30		AEEDHM
C=CCC1(C(=O)[N-]OC(C)C)CCC1	1117769996	757651954	/nfs/dbraw/zinc/65/19/54/757651954.db2.gz	KRRLLMJVNYAMMD-UHFFFAOYSA-N	-1	3	197.278	2.189	20	30		AEEDHM
Cc1ccc2[nH]c(/C([O-])=N/O)cc2c1	238508521	573770557	/nfs/dbraw/zinc/77/05/57/573770557.db2.gz	KRRXYQMFLBSDRF-UHFFFAOYSA-N	-1	3	190.202	2.170	20	30		AEEDHM
C=CCCCC[N-]C(=O)C(F)(F)F	38950835	674055922	/nfs/dbraw/zinc/05/59/22/674055922.db2.gz	XSFNUGPPXZDISA-UHFFFAOYSA-N	-1	3	195.184	2.021	20	30		AEEDHM
C=CCCCC(=O)[N-]OCC(C)C	379378656	1169578117	/nfs/dbraw/zinc/57/81/17/1169578117.db2.gz	AIHUEWGVTYJFRJ-UHFFFAOYSA-N	-1	3	185.267	2.047	20	30		AEEDHM
C=CCCCC(=O)[N-]OC(C)(C)C	388616661	1169629155	/nfs/dbraw/zinc/62/91/55/1169629155.db2.gz	DCRGZHBODQVARC-UHFFFAOYSA-N	-1	3	185.267	2.189	20	30		AEEDHM
C=CC(C)(C)CC(=O)[N-]OCC(C)C	1262017248	1170123072	/nfs/dbraw/zinc/12/30/72/1170123072.db2.gz	SWHXITOSYQAQHX-UHFFFAOYSA-N	-1	3	199.294	2.293	20	30		AEEDHM
CCCCN([O-])C(=O)C[C@@H]1C=CCC1	1262165393	1170124681	/nfs/dbraw/zinc/12/46/81/1170124681.db2.gz	RTRRYIZCXOCISO-SNVBAGLBSA-N	-1	3	197.278	2.361	20	30		AEEDHM
CCCCN([O-])C(=O)C[C@H]1C=CCC1	1262165392	1170126775	/nfs/dbraw/zinc/12/67/75/1170126775.db2.gz	RTRRYIZCXOCISO-JTQLQIEISA-N	-1	3	197.278	2.361	20	30		AEEDHM
CC#CCCCC(=O)[N-]OC(C)(C)C	1320581152	1170207548	/nfs/dbraw/zinc/20/75/48/1170207548.db2.gz	GUYFCXMFLBQTAR-UHFFFAOYSA-N	-1	3	197.278	2.026	20	30		AEEDHM
CCCCN([O-])C(=O)CC1(C)CC1	1332492837	1170306452	/nfs/dbraw/zinc/30/64/52/1170306452.db2.gz	LVBFNWSVISYVLD-UHFFFAOYSA-N	-1	3	185.267	2.195	20	30		AEEDHM
CCCCN([O-])C(=O)CC1CCC1	1332494338	1170307436	/nfs/dbraw/zinc/30/74/36/1170307436.db2.gz	XYDSLIJFWZAPFQ-UHFFFAOYSA-N	-1	3	185.267	2.195	20	30		AEEDHM
C=C[C@H](CC)CC(=O)[N-]OC(C)(C)C	1333871909	1170334495	/nfs/dbraw/zinc/33/44/95/1170334495.db2.gz	BWZDCLXVTLJWDC-SECBINFHSA-N	-1	3	199.294	2.435	20	30		AEEDHM
C=C[C@@H](CC)CC(=O)[N-]OC(C)(C)C	1333871910	1170336063	/nfs/dbraw/zinc/33/60/63/1170336063.db2.gz	BWZDCLXVTLJWDC-VIFPVBQESA-N	-1	3	199.294	2.435	20	30		AEEDHM
C=C(C)CCC(=O)[N-]OC1CCCC1	1335879631	1170361275	/nfs/dbraw/zinc/36/12/75/1170361275.db2.gz	RWHOIDDTWNTSHF-UHFFFAOYSA-N	-1	3	197.278	2.333	20	30		AEEDHM
C=C(C)CCC(=O)[N-]OC[C@@H](C)CC	1337238184	1170387756	/nfs/dbraw/zinc/38/77/56/1170387756.db2.gz	AGPWWJUAQWQYLX-JTQLQIEISA-N	-1	3	199.294	2.437	20	30		AEEDHM
C=C(C)CCC(=O)[N-]OC[C@H](C)CC	1337238185	1170387858	/nfs/dbraw/zinc/38/78/58/1170387858.db2.gz	AGPWWJUAQWQYLX-SNVBAGLBSA-N	-1	3	199.294	2.437	20	30		AEEDHM
C=C(C)CCC(=O)[N-]OCC1CCC1	1337347908	1170391419	/nfs/dbraw/zinc/39/14/19/1170391419.db2.gz	AXMDNNACXVYDIM-UHFFFAOYSA-N	-1	3	197.278	2.191	20	30		AEEDHM
C=C(C)CCC(=O)[N-]OCCC1CC1	1339009218	1170416773	/nfs/dbraw/zinc/41/67/73/1170416773.db2.gz	AKHRAJCKBVYSNB-UHFFFAOYSA-N	-1	3	197.278	2.191	20	30		AEEDHM
CCCCN([O-])C(=O)[C@@]12CCC[C@@H]1C2	1355415791	1170556481	/nfs/dbraw/zinc/55/64/81/1170556481.db2.gz	WJAKDCMQSXJXAT-MWLCHTKSSA-N	-1	3	197.278	2.195	20	30		AEEDHM
CCCCCCCCC(=O)[N-]OC	60004014	572332569	/nfs/dbraw/zinc/33/25/69/572332569.db2.gz	ASSKSNDSBZCVCE-UHFFFAOYSA-N	-1	3	187.283	2.415	20	30		AEEDHM
O=C(N[O-])[C@@H]1CCC[C@H]2CCCC[C@@H]21	714435605	572441994	/nfs/dbraw/zinc/44/19/94/572441994.db2.gz	QDALYMRJPRMODV-KXUCPTDWSA-N	-1	3	197.278	2.098	20	30		AEEDHM
O=C(N[O-])[C@@H]1CCC[C@@H]2CCCC[C@H]21	714435604	572441858	/nfs/dbraw/zinc/44/18/58/572441858.db2.gz	QDALYMRJPRMODV-IVZWLZJFSA-N	-1	3	197.278	2.098	20	30		AEEDHM
O=C(N[O-])[C@@H]1CCC[C@H]2CCCC[C@H]21	714435607	572443115	/nfs/dbraw/zinc/44/31/15/572443115.db2.gz	QDALYMRJPRMODV-OPRDCNLKSA-N	-1	3	197.278	2.098	20	30		AEEDHM
O=C(N[O-])[C@@H]1CCC[C@@H]2CCCC[C@@H]21	714435606	572444559	/nfs/dbraw/zinc/44/45/59/572444559.db2.gz	QDALYMRJPRMODV-LPEHRKFASA-N	-1	3	197.278	2.098	20	30		AEEDHM
O=C(N[O-])[C@@H]1CC[C@@H]2CCCC[C@@H]2C1	123497625	572604686	/nfs/dbraw/zinc/60/46/86/572604686.db2.gz	IMIDVITWDJNRAW-IVZWLZJFSA-N	-1	3	197.278	2.098	20	30		AEEDHM
CC[C@@H](C)CCCCC(=O)N[O-]	307941406	572805575	/nfs/dbraw/zinc/80/55/75/572805575.db2.gz	CNLOESHOPYGQQH-MRVPVSSYSA-N	-1	3	173.256	2.098	20	30		AEEDHM
CC[C@H](C)CCCCC(=O)N[O-]	307941407	572806179	/nfs/dbraw/zinc/80/61/79/572806179.db2.gz	CNLOESHOPYGQQH-QMMMGPOBSA-N	-1	3	173.256	2.098	20	30		AEEDHM
CCCC[C@H](CC)CC(=O)N[O-]	307956643	572836205	/nfs/dbraw/zinc/83/62/05/572836205.db2.gz	RSRWKJFKCQTCJV-QMMMGPOBSA-N	-1	3	173.256	2.098	20	30		AEEDHM
CCCC[C@@H](CC)CC(=O)N[O-]	307956642	572836927	/nfs/dbraw/zinc/83/69/27/572836927.db2.gz	RSRWKJFKCQTCJV-MRVPVSSYSA-N	-1	3	173.256	2.098	20	30		AEEDHM
C=CCCOC(=O)c1cc([O-])cs1	308170558	572889894	/nfs/dbraw/zinc/88/98/94/572889894.db2.gz	BGAKLTGXTLMLFL-UHFFFAOYSA-N	-1	3	198.243	2.187	20	30		AEEDHM
O=C(N[O-])[C@@H]1CC[C@@H]2CCCC[C@H]2C1	123497843	573042454	/nfs/dbraw/zinc/04/24/54/573042454.db2.gz	IMIDVITWDJNRAW-LPEHRKFASA-N	-1	3	197.278	2.098	20	30		AEEDHM
CCON=Cc1cc(C)ccc1[O-]	308303285	573193606	/nfs/dbraw/zinc/19/36/06/573193606.db2.gz	MCYHLVOIKAMZON-UHFFFAOYSA-N	-1	3	179.219	2.071	20	30		AEEDHM
C#C[C@@H](CC)/N=C/c1ccccc1[O-]	238311655	573204190	/nfs/dbraw/zinc/20/41/90/573204190.db2.gz	CFPVVKRUEUDHLE-GJSJWPQCSA-N	-1	3	187.242	2.223	20	30		AEEDHM
CCON=C(C)c1ccccc1[O-]	308319165	573221786	/nfs/dbraw/zinc/22/17/86/573221786.db2.gz	ZHKBOJCOAWJLEK-UHFFFAOYSA-N	-1	3	179.219	2.153	20	30		AEEDHM
CC(C)(C)C1CCC(C(=O)N[O-])CC1	48106399	486730730	/nfs/dbraw/zinc/73/07/30/486730730.db2.gz	ZWVNCUUFNCUXDV-UHFFFAOYSA-N	-1	3	199.294	2.344	20	30		AEEDHM
CC(C)[C@@H](CC1CCCC1)C(=O)N[O-]	671995372	486759153	/nfs/dbraw/zinc/75/91/53/486759153.db2.gz	GBWMNRXQZQHIQV-SNVBAGLBSA-N	-1	3	199.294	2.344	20	30		AEEDHM
CC(C)[C@H](CC1CCCC1)C(=O)N[O-]	671995347	486759703	/nfs/dbraw/zinc/75/97/03/486759703.db2.gz	GBWMNRXQZQHIQV-JTQLQIEISA-N	-1	3	199.294	2.344	20	30		AEEDHM
CC12CCCC(C(=O)N[O-])(CCC1)C2	671997636	486760515	/nfs/dbraw/zinc/76/05/15/486760515.db2.gz	HYIMPWJUSOTCCL-UHFFFAOYSA-N	-1	3	197.278	2.242	20	30		AEEDHM
CC(C)ON=Cc1ccc([O-])cc1F	844602051	582473868	/nfs/dbraw/zinc/47/38/68/582473868.db2.gz	WCWJEAXJOUIHPV-UHFFFAOYSA-N	-1	3	197.209	2.290	20	30		AEEDHM
C[C@@H](CCC(=O)N[O-])c1ccccc1	200577174	582475492	/nfs/dbraw/zinc/47/54/92/582475492.db2.gz	ODFVQPNABAQCGS-VIFPVBQESA-N	-1	3	193.246	2.076	20	30		AEEDHM
C[C@H](CCC(=O)N[O-])c1ccccc1	200577200	582475511	/nfs/dbraw/zinc/47/55/11/582475511.db2.gz	ODFVQPNABAQCGS-SECBINFHSA-N	-1	3	193.246	2.076	20	30		AEEDHM
C=C[C@H](C)O[N-]C(=O)/C(C)=C(\C)CC	846549113	582476870	/nfs/dbraw/zinc/47/68/70/582476870.db2.gz	MTZVAKVDDMGIJU-WKMLFNHBSA-N	-1	3	197.278	2.355	20	30		AEEDHM
C=C[C@H](C)O[N-]C(=O)C(C)(C)C1CC1	846552568	582476897	/nfs/dbraw/zinc/47/68/97/582476897.db2.gz	KMJHNKRUSWHRSX-QMMMGPOBSA-N	-1	3	197.278	2.045	20	30		AEEDHM
C=C[C@@H](C)O[N-]C(=O)/C(C)=C(\C)CC	846549096	582476907	/nfs/dbraw/zinc/47/69/07/582476907.db2.gz	MTZVAKVDDMGIJU-NCXKZPMSSA-N	-1	3	197.278	2.355	20	30		AEEDHM
C=C[C@H](C)O[N-]C(=O)/C(C)=C(/C)CC	846549088	582476970	/nfs/dbraw/zinc/47/69/70/582476970.db2.gz	MTZVAKVDDMGIJU-CUQRQBARSA-N	-1	3	197.278	2.355	20	30		AEEDHM
C=C[C@@H](C)O[N-]C(=O)/C(C)=C(/C)CC	846549110	582477030	/nfs/dbraw/zinc/47/70/30/582477030.db2.gz	MTZVAKVDDMGIJU-URLRMUCDSA-N	-1	3	197.278	2.355	20	30		AEEDHM
C=C[C@@H](C)O[N-]C(=O)C(C)(C)C1CC1	846552567	582477256	/nfs/dbraw/zinc/47/72/56/582477256.db2.gz	KMJHNKRUSWHRSX-MRVPVSSYSA-N	-1	3	197.278	2.045	20	30		AEEDHM
C=CCCO[N-]C(=O)C[C@H](C)CC	856033864	582503664	/nfs/dbraw/zinc/50/36/64/582503664.db2.gz	UQWUDBNMOFYEOM-SECBINFHSA-N	-1	3	185.267	2.047	20	30		AEEDHM
C=CCCO[N-]C(=O)C[C@@H](C)CC	856033865	582503689	/nfs/dbraw/zinc/50/36/89/582503689.db2.gz	UQWUDBNMOFYEOM-VIFPVBQESA-N	-1	3	185.267	2.047	20	30		AEEDHM
CC(F)(F)C/N=C/c1ccccc1[O-]	840705932	582534897	/nfs/dbraw/zinc/53/48/97/582534897.db2.gz	ILKMFNKXHFQOCH-AWNIVKPZSA-N	-1	3	199.200	2.466	20	30		AEEDHM
CC(C)(C)CCCCC(=O)N[O-]	145339988	582541082	/nfs/dbraw/zinc/54/10/82/582541082.db2.gz	XVXGBALNTMMIBR-UHFFFAOYSA-N	-1	3	173.256	2.098	20	30		AEEDHM
CCON=C(C)c1ccc(F)c([O-])c1	901164689	582579695	/nfs/dbraw/zinc/57/96/95/582579695.db2.gz	BENKSJJAZOGWRA-UHFFFAOYSA-N	-1	3	197.209	2.292	20	30		AEEDHM
CCCCN([O-])C(=O)C[C@H](C)C1CC1	904209253	582632403	/nfs/dbraw/zinc/63/24/03/582632403.db2.gz	XJCJVWHYMKLTBU-VIFPVBQESA-N	-1	3	199.294	2.441	20	30		AEEDHM
CCCCN([O-])C(=O)C(CC)CC	904209319	582632415	/nfs/dbraw/zinc/63/24/15/582632415.db2.gz	YUZXPBUIBCHEGK-UHFFFAOYSA-N	-1	3	187.283	2.441	20	30		AEEDHM
CCCCN([O-])C(=O)c1ccc(C)o1	904207241	582632422	/nfs/dbraw/zinc/63/24/22/582632422.db2.gz	WPKRFEMKPSCHDR-UHFFFAOYSA-N	-1	3	197.234	2.220	20	30		AEEDHM
CCCCN([O-])C(=O)[C@H]1CC=CCC1	904208240	582632456	/nfs/dbraw/zinc/63/24/56/582632456.db2.gz	RPLJGAHUNAKLAR-JTQLQIEISA-N	-1	3	197.278	2.361	20	30		AEEDHM
CCCCN([O-])C(=O)c1cccs1	904208157	582632480	/nfs/dbraw/zinc/63/24/80/582632480.db2.gz	OAUFVLDGFQQGDC-UHFFFAOYSA-N	-1	3	199.275	2.380	20	30		AEEDHM
C=CCCCC(=O)N([O-])CCCC	904210319	582632487	/nfs/dbraw/zinc/63/24/87/582632487.db2.gz	LPBCMEQGZXTWPO-UHFFFAOYSA-N	-1	3	185.267	2.361	20	30		AEEDHM
CCCCN([O-])C(=O)[C@H](C)CCC	904208575	582632520	/nfs/dbraw/zinc/63/25/20/582632520.db2.gz	AZOAJASBIAQBHW-SECBINFHSA-N	-1	3	187.283	2.441	20	30		AEEDHM
CCCCC(=O)N([O-])CCCC	904208173	582632553	/nfs/dbraw/zinc/63/25/53/582632553.db2.gz	OTRARFFYSVIUFP-UHFFFAOYSA-N	-1	3	173.256	2.195	20	30		AEEDHM
CCCCN([O-])C(=O)C1(C)CCC1	904210471	582632630	/nfs/dbraw/zinc/63/26/30/582632630.db2.gz	QZHFJPYKKONCGF-UHFFFAOYSA-N	-1	3	185.267	2.195	20	30		AEEDHM
CCCCN([O-])C(=O)[C@H](C)CC	904208006	582632708	/nfs/dbraw/zinc/63/27/08/582632708.db2.gz	LNSNBDGKMWPCBD-MRVPVSSYSA-N	-1	3	173.256	2.050	20	30		AEEDHM
CCCCN([O-])C(=O)CCC(C)C	904209098	582632759	/nfs/dbraw/zinc/63/27/59/582632759.db2.gz	UCVDCNDWCNLMTK-UHFFFAOYSA-N	-1	3	187.283	2.441	20	30		AEEDHM
CCCCN([O-])C(=O)CC(C)(C)C	904208445	582632785	/nfs/dbraw/zinc/63/27/85/582632785.db2.gz	ZRTSRCASMNUASO-UHFFFAOYSA-N	-1	3	187.283	2.441	20	30		AEEDHM
CCCCN([O-])C(=O)CCC1CC1	904210666	582632808	/nfs/dbraw/zinc/63/28/08/582632808.db2.gz	WMVDTJNALBKUMN-UHFFFAOYSA-N	-1	3	185.267	2.195	20	30		AEEDHM
CCCCN([O-])C(=O)c1ccoc1C	904208211	582632844	/nfs/dbraw/zinc/63/28/44/582632844.db2.gz	QNENBLHYAASBQU-UHFFFAOYSA-N	-1	3	197.234	2.220	20	30		AEEDHM
CCCCN([O-])C(=O)C(C)(C)CC	904210644	582632850	/nfs/dbraw/zinc/63/28/50/582632850.db2.gz	VUAXAWHJGIQTSS-UHFFFAOYSA-N	-1	3	187.283	2.441	20	30		AEEDHM
CCCCN([O-])C(=O)[C@@H](C)C1CC1	904209986	582632871	/nfs/dbraw/zinc/63/28/71/582632871.db2.gz	CPJVJJYPZMMQKX-QMMMGPOBSA-N	-1	3	185.267	2.050	20	30		AEEDHM
CCCCN([O-])C(=O)[C@@H](C)C(C)C	904210077	582632879	/nfs/dbraw/zinc/63/28/79/582632879.db2.gz	FTCNPSFVTJLCQV-VIFPVBQESA-N	-1	3	187.283	2.296	20	30		AEEDHM
CCCCN([O-])C(=O)c1ccsc1	904207890	582632899	/nfs/dbraw/zinc/63/28/99/582632899.db2.gz	GZWXZBXWYYQSJL-UHFFFAOYSA-N	-1	3	199.275	2.380	20	30		AEEDHM
CCCCN([O-])C(=O)[C@@H](C)CCC	904208576	582632930	/nfs/dbraw/zinc/63/29/30/582632930.db2.gz	AZOAJASBIAQBHW-VIFPVBQESA-N	-1	3	187.283	2.441	20	30		AEEDHM
CCCCN([O-])C(=O)C1CCCC1	904208284	582632932	/nfs/dbraw/zinc/63/29/32/582632932.db2.gz	SZRWXEAOWPAQNM-UHFFFAOYSA-N	-1	3	185.267	2.195	20	30		AEEDHM
CCCCN([O-])C(=O)C(C)(C)C	904209012	582632934	/nfs/dbraw/zinc/63/29/34/582632934.db2.gz	PTGCGLPOQRMSNY-UHFFFAOYSA-N	-1	3	173.256	2.050	20	30		AEEDHM
CCCCN([O-])C(=O)[C@H](C)C(C)C	904210075	582632936	/nfs/dbraw/zinc/63/29/36/582632936.db2.gz	FTCNPSFVTJLCQV-SECBINFHSA-N	-1	3	187.283	2.296	20	30		AEEDHM
CCCCN([O-])C(=O)C[C@@H](C)C1CC1	904209249	582632983	/nfs/dbraw/zinc/63/29/83/582632983.db2.gz	XJCJVWHYMKLTBU-SECBINFHSA-N	-1	3	199.294	2.441	20	30		AEEDHM
CCCCN([O-])C(=O)[C@H](C)C1CC1	904209985	582633171	/nfs/dbraw/zinc/63/31/71/582633171.db2.gz	CPJVJJYPZMMQKX-MRVPVSSYSA-N	-1	3	185.267	2.050	20	30		AEEDHM
CCCCN([O-])C(=O)c1occc1C	904207925	582633185	/nfs/dbraw/zinc/63/31/85/582633185.db2.gz	IGFZMSONLGTTDA-UHFFFAOYSA-N	-1	3	197.234	2.220	20	30		AEEDHM
CCCCN([O-])C(=O)[C@@H]1CC=CCC1	904208241	582633198	/nfs/dbraw/zinc/63/31/98/582633198.db2.gz	RPLJGAHUNAKLAR-SNVBAGLBSA-N	-1	3	197.278	2.361	20	30		AEEDHM
CCCCN([O-])C(=O)[C@@H](C)CC	904208007	582633228	/nfs/dbraw/zinc/63/32/28/582633228.db2.gz	LNSNBDGKMWPCBD-QMMMGPOBSA-N	-1	3	173.256	2.050	20	30		AEEDHM
CCCCN([O-])C(=O)C1(CC)CC1	904210033	582633254	/nfs/dbraw/zinc/63/32/54/582633254.db2.gz	DXPFGFDGNUZILV-UHFFFAOYSA-N	-1	3	185.267	2.195	20	30		AEEDHM
CCCCN([O-])C(=O)[C@@H]1[C@H]2CCC[C@H]21	904210227	582633285	/nfs/dbraw/zinc/63/32/85/582633285.db2.gz	ITRKHUDPRJHWSE-MYJAWHEDSA-N	-1	3	197.278	2.050	20	30		AEEDHM
CCCCN([O-])C(=O)c1coc(C)c1	904213356	582633475	/nfs/dbraw/zinc/63/34/75/582633475.db2.gz	OVGBJWYGCWIUMQ-UHFFFAOYSA-N	-1	3	197.234	2.220	20	30		AEEDHM
C#CCC(C)(C)C(=O)N([O-])CCCC	904211690	582633490	/nfs/dbraw/zinc/63/34/90/582633490.db2.gz	ALEVNFCCBWFOFH-UHFFFAOYSA-N	-1	3	197.278	2.054	20	30		AEEDHM
CCCCN([O-])C(=O)[C@@H](C)C1CCC1	904214521	582633539	/nfs/dbraw/zinc/63/35/39/582633539.db2.gz	BSYVODLKGGJBHH-VIFPVBQESA-N	-1	3	199.294	2.441	20	30		AEEDHM
CCCCN([O-])C(=O)[C@H]1CC12CCC2	904211710	582633545	/nfs/dbraw/zinc/63/35/45/582633545.db2.gz	BHHUVFITWSCZBS-SECBINFHSA-N	-1	3	197.278	2.195	20	30		AEEDHM
CCCCN([O-])C(=O)C[C@@H](C)CC	904213310	582633552	/nfs/dbraw/zinc/63/35/52/582633552.db2.gz	NZUJVUCSWJHMRK-VIFPVBQESA-N	-1	3	187.283	2.441	20	30		AEEDHM
CC#CCCCC(=O)N([O-])CCCC	904212307	582633554	/nfs/dbraw/zinc/63/35/54/582633554.db2.gz	NYKTXWHUBGZPQC-UHFFFAOYSA-N	-1	3	197.278	2.198	20	30		AEEDHM
CCCCN([O-])C(=O)[C@@H]1CC[C@@H](C)C1	904211813	582633562	/nfs/dbraw/zinc/63/35/62/582633562.db2.gz	DTNHJYDTSWMMIA-NXEZZACHSA-N	-1	3	199.294	2.441	20	30		AEEDHM
CCCCN([O-])C(=O)[C@H]1CC[C@@H](C)C1	904211818	582633580	/nfs/dbraw/zinc/63/35/80/582633580.db2.gz	DTNHJYDTSWMMIA-ZJUUUORDSA-N	-1	3	199.294	2.441	20	30		AEEDHM
CCCCN([O-])C(=O)C1CC2(CC2)C1	904214690	582633583	/nfs/dbraw/zinc/63/35/83/582633583.db2.gz	JKUFOZMRIQWBRH-UHFFFAOYSA-N	-1	3	197.278	2.195	20	30		AEEDHM
CCCCN([O-])C(=O)[C@@H]1CC[C@H](C)C1	904211816	582633613	/nfs/dbraw/zinc/63/36/13/582633613.db2.gz	DTNHJYDTSWMMIA-VHSXEESVSA-N	-1	3	199.294	2.441	20	30		AEEDHM
C/C=C(\CC)C(=O)N([O-])CCCC	904213532	582633621	/nfs/dbraw/zinc/63/36/21/582633621.db2.gz	SAVGRDVPDUBRSC-WEVVVXLNSA-N	-1	3	185.267	2.361	20	30		AEEDHM
C/C=C(/CC)C(=O)N([O-])CCCC	904213531	582633631	/nfs/dbraw/zinc/63/36/31/582633631.db2.gz	SAVGRDVPDUBRSC-UITAMQMPSA-N	-1	3	185.267	2.361	20	30		AEEDHM
CCCCN([O-])C(=O)[C@H]1CC[C@H](C)C1	904211814	582633660	/nfs/dbraw/zinc/63/36/60/582633660.db2.gz	DTNHJYDTSWMMIA-UWVGGRQHSA-N	-1	3	199.294	2.441	20	30		AEEDHM
C#CCCCCC(=O)N([O-])CCCC	904212111	582633728	/nfs/dbraw/zinc/63/37/28/582633728.db2.gz	JRWFWPRNNIQIBF-UHFFFAOYSA-N	-1	3	197.278	2.198	20	30		AEEDHM
CCCCN([O-])C(=O)[C@@H]1CC12CCC2	904211711	582633809	/nfs/dbraw/zinc/63/38/09/582633809.db2.gz	BHHUVFITWSCZBS-VIFPVBQESA-N	-1	3	197.278	2.195	20	30		AEEDHM
CCCCN([O-])C(=O)c1cocc1C	904214636	582634071	/nfs/dbraw/zinc/63/40/71/582634071.db2.gz	HRRYKRIZWBHNSJ-UHFFFAOYSA-N	-1	3	197.234	2.220	20	30		AEEDHM
CCCCN([O-])C(=O)C(C)(C)C1CC1	904212563	582633849	/nfs/dbraw/zinc/63/38/49/582633849.db2.gz	HJJWTKDRUAVHQQ-UHFFFAOYSA-N	-1	3	199.294	2.441	20	30		AEEDHM
CCCCN([O-])C(=O)C[C@H](C)CC	904213309	582633864	/nfs/dbraw/zinc/63/38/64/582633864.db2.gz	NZUJVUCSWJHMRK-SECBINFHSA-N	-1	3	187.283	2.441	20	30		AEEDHM
CCCCN([O-])C(=O)C1CC(C)(C)C1	904213682	582633875	/nfs/dbraw/zinc/63/38/75/582633875.db2.gz	WZNIYLVYNSAOPY-UHFFFAOYSA-N	-1	3	199.294	2.441	20	30		AEEDHM
CCCCN([O-])C(=O)[C@H]1CC1(C)C	904212144	582633942	/nfs/dbraw/zinc/63/39/42/582633942.db2.gz	KZXSXTBLAYXSRH-MRVPVSSYSA-N	-1	3	185.267	2.050	20	30		AEEDHM
CCCCN([O-])C(=O)[C@H](C)C1CCC1	904214520	582633945	/nfs/dbraw/zinc/63/39/45/582633945.db2.gz	BSYVODLKGGJBHH-SECBINFHSA-N	-1	3	199.294	2.441	20	30		AEEDHM
CCCCN([O-])C(=O)[C@H]1C[C@@H]1C1CC1	904212528	582634039	/nfs/dbraw/zinc/63/40/39/582634039.db2.gz	GIUDUCDDSLANET-ZJUUUORDSA-N	-1	3	197.278	2.050	20	30		AEEDHM
CCCCN([O-])C(=O)c1cc(C)co1	904215979	582634067	/nfs/dbraw/zinc/63/40/67/582634067.db2.gz	SOTINERPNZKQCJ-UHFFFAOYSA-N	-1	3	197.234	2.220	20	30		AEEDHM
CC(C)ON=Cc1cc(F)ccc1[O-]	835000925	582669955	/nfs/dbraw/zinc/66/99/55/582669955.db2.gz	STPZCPGMSFDSME-UHFFFAOYSA-N	-1	3	197.209	2.290	20	30		AEEDHM
Cc1ccc([O-])c(C=NOC(C)C)c1	834999858	582670169	/nfs/dbraw/zinc/67/01/69/582670169.db2.gz	HAEAHTUQNKBNIL-UHFFFAOYSA-N	-1	3	193.246	2.460	20	30		AEEDHM
C=CCCC(=O)[N-]OC[C@@H](C)CC	816979864	582685076	/nfs/dbraw/zinc/68/50/76/582685076.db2.gz	YRXJTUDBVCUABP-VIFPVBQESA-N	-1	3	185.267	2.047	20	30		AEEDHM
C=CCCC(=O)[N-]OC[C@H](C)CC	816979863	582685227	/nfs/dbraw/zinc/68/52/27/582685227.db2.gz	YRXJTUDBVCUABP-SECBINFHSA-N	-1	3	185.267	2.047	20	30		AEEDHM
CCCON=Cc1cc(C)ccc1[O-]	842554770	582687974	/nfs/dbraw/zinc/68/79/74/582687974.db2.gz	RBERPBQTRHJLMW-UHFFFAOYSA-N	-1	3	193.246	2.461	20	30		AEEDHM
C=CCCOC(=O)c1ccc([O-])cc1	740188841	582726983	/nfs/dbraw/zinc/72/69/83/582726983.db2.gz	HYGYDYMIYDRKNR-UHFFFAOYSA-N	-1	3	192.214	2.125	20	30		AEEDHM
CC(C)CON=Cc1ccccc1[O-]	749631609	582754607	/nfs/dbraw/zinc/75/46/07/582754607.db2.gz	MMDZLNYMAAHAMC-UHFFFAOYSA-N	-1	3	193.246	2.399	20	30		AEEDHM
C=CCCC(=O)[N-]Oc1ccccc1	773466894	582854785	/nfs/dbraw/zinc/85/47/85/582854785.db2.gz	LMGYAYUAWQQTDS-UHFFFAOYSA-N	-1	3	191.230	2.063	20	30		AEEDHM
C=CCCCC(=O)[N-]OC1CCCC1	775279352	582862248	/nfs/dbraw/zinc/86/22/48/582862248.db2.gz	JNOPVLGQZMQUFE-UHFFFAOYSA-N	-1	3	197.278	2.333	20	30		AEEDHM
C=CCCC(=O)[N-]OC1CCCCC1	779319571	582873009	/nfs/dbraw/zinc/87/30/09/582873009.db2.gz	AXXVEFOAYXNQOC-UHFFFAOYSA-N	-1	3	197.278	2.333	20	30		AEEDHM
C[C@H]1C[C@H](CC(=O)N[O-])CC(C)(C)C1	782172186	582882598	/nfs/dbraw/zinc/88/25/98/582882598.db2.gz	VEQAMXCPCNBMAY-DTWKUNHWSA-N	-1	3	199.294	2.344	20	30		AEEDHM
CC[C@@H](C(=O)N[O-])C1CCC(C)CC1	782178264	582882624	/nfs/dbraw/zinc/88/26/24/582882624.db2.gz	JRNJOWBVAUWWSC-UDNWOFFPSA-N	-1	3	199.294	2.344	20	30		AEEDHM
CC[C@@H](CC1CCCCC1)C(=O)N[O-]	782171861	582882695	/nfs/dbraw/zinc/88/26/95/582882695.db2.gz	GIKUKSRKXXFWPI-JTQLQIEISA-N	-1	3	199.294	2.488	20	30		AEEDHM
CC[C@H](CC1CCCCC1)C(=O)N[O-]	782171863	582882729	/nfs/dbraw/zinc/88/27/29/582882729.db2.gz	GIKUKSRKXXFWPI-SNVBAGLBSA-N	-1	3	199.294	2.488	20	30		AEEDHM
C[C@@H]1C[C@H](CC(=O)N[O-])CC(C)(C)C1	782172188	582882803	/nfs/dbraw/zinc/88/28/03/582882803.db2.gz	VEQAMXCPCNBMAY-RKDXNWHRSA-N	-1	3	199.294	2.344	20	30		AEEDHM
CC[C@H](C(=O)N[O-])C1CCC(C)CC1	782178263	582882835	/nfs/dbraw/zinc/88/28/35/582882835.db2.gz	JRNJOWBVAUWWSC-RTBKNWGFSA-N	-1	3	199.294	2.344	20	30		AEEDHM
C[C@@H]1C[C@@H](CC(=O)N[O-])CC(C)(C)C1	782172185	582882862	/nfs/dbraw/zinc/88/28/62/582882862.db2.gz	VEQAMXCPCNBMAY-BDAKNGLRSA-N	-1	3	199.294	2.344	20	30		AEEDHM
C[C@H]1C[C@@H](CC(=O)N[O-])CC(C)(C)C1	782172187	582882970	/nfs/dbraw/zinc/88/29/70/582882970.db2.gz	VEQAMXCPCNBMAY-IUCAKERBSA-N	-1	3	199.294	2.344	20	30		AEEDHM
C=CCOC(=O)c1cc2occc2[n-]1	786030241	582895128	/nfs/dbraw/zinc/89/51/28/582895128.db2.gz	WIJMJCWNGORDSN-UHFFFAOYSA-N	-1	3	191.186	2.104	20	30		AEEDHM
C#CCCC/N=C/c1ccccc1[O-]	788674607	582903990	/nfs/dbraw/zinc/90/39/90/582903990.db2.gz	LYJXNRAAOGSGEX-JLHYYAGUSA-N	-1	3	187.242	2.225	20	30		AEEDHM
CC[C@@H](C)NN=Cc1ccccc1[O-]	790184181	582907877	/nfs/dbraw/zinc/90/78/77/582907877.db2.gz	YZXVUDBOZJIQMC-SECBINFHSA-N	-1	3	192.262	2.114	20	30		AEEDHM
CC[C@H](C)NN=Cc1ccccc1[O-]	790184182	582908482	/nfs/dbraw/zinc/90/84/82/582908482.db2.gz	YZXVUDBOZJIQMC-VIFPVBQESA-N	-1	3	192.262	2.114	20	30		AEEDHM
CC(C)(CC(=O)N[O-])C1CCCCC1	794924238	582922314	/nfs/dbraw/zinc/92/23/14/582922314.db2.gz	QYDNYBAGJDUOEK-UHFFFAOYSA-N	-1	3	199.294	2.488	20	30		AEEDHM
CON=C(C)c1c(C)cc(C)cc1[O-]	799875133	582933705	/nfs/dbraw/zinc/93/37/05/582933705.db2.gz	NVYSYWKGFYVFPE-UHFFFAOYSA-N	-1	3	193.246	2.379	20	30		AEEDHM
CCCON=Cc1ccccc1[O-]	842566083	582961581	/nfs/dbraw/zinc/96/15/81/582961581.db2.gz	UDORAEFIVLLWIN-UHFFFAOYSA-N	-1	3	179.219	2.153	20	30		AEEDHM
[O-]c1ccccc1C=NOCC1CC1	814242300	582976068	/nfs/dbraw/zinc/97/60/68/582976068.db2.gz	XVZFRXDYQKRSHF-UHFFFAOYSA-N	-1	3	191.230	2.153	20	30		AEEDHM
C=CCC(C)(C)C(=O)[N-]OCC(C)C	815859863	582984201	/nfs/dbraw/zinc/98/42/01/582984201.db2.gz	PNZAROQZCNYXGM-UHFFFAOYSA-N	-1	3	199.294	2.293	20	30		AEEDHM
C=CCCCC(=O)[N-]OC[C@@H](C)CC	816979793	582991797	/nfs/dbraw/zinc/99/17/97/582991797.db2.gz	XFWOVLFIQPJEDK-JTQLQIEISA-N	-1	3	199.294	2.437	20	30		AEEDHM
C=CCCCC(=O)[N-]OC[C@H](C)CC	816979794	582991846	/nfs/dbraw/zinc/99/18/46/582991846.db2.gz	XFWOVLFIQPJEDK-SNVBAGLBSA-N	-1	3	199.294	2.437	20	30		AEEDHM
C=CCC(C)(C)C(=O)[N-]OCC1CC1	817357395	582996422	/nfs/dbraw/zinc/99/64/22/582996422.db2.gz	GGCGLDQCMZRFTI-UHFFFAOYSA-N	-1	3	197.278	2.047	20	30		AEEDHM
C=CCCCC(=O)[N-]OCCC1CC1	817429731	582997218	/nfs/dbraw/zinc/99/72/18/582997218.db2.gz	DLNJFGFMONQNJB-UHFFFAOYSA-N	-1	3	197.278	2.191	20	30		AEEDHM
C=CCCCCON=C([O-])OCC	818107754	583003981	/nfs/dbraw/zinc/00/39/81/583003981.db2.gz	UIESOJLUSUIKKB-UHFFFAOYSA-N	-1	3	187.239	2.020	20	30		AEEDHM
C=CCCCCO[N-]C(=O)OCC	818107754	583003984	/nfs/dbraw/zinc/00/39/84/583003984.db2.gz	UIESOJLUSUIKKB-UHFFFAOYSA-N	-1	3	187.239	2.020	20	30		AEEDHM
C=C[C@@H](CC)CC(=O)[N-]OCC1CC1	820484992	583021532	/nfs/dbraw/zinc/02/15/32/583021532.db2.gz	UBJFYHIHNJUQTQ-VIFPVBQESA-N	-1	3	197.278	2.047	20	30		AEEDHM
C=C[C@H](CC)CC(=O)[N-]OCC1CC1	820484991	583021834	/nfs/dbraw/zinc/02/18/34/583021834.db2.gz	UBJFYHIHNJUQTQ-SECBINFHSA-N	-1	3	197.278	2.047	20	30		AEEDHM
C=C[C@H](CC)CC(=O)[N-]OC(C)C	821215534	583026491	/nfs/dbraw/zinc/02/64/91/583026491.db2.gz	ZOOJDYLSLZNCSQ-SECBINFHSA-N	-1	3	185.267	2.045	20	30		AEEDHM
C=C[C@@H](CC)CC(=O)[N-]OC1CCC1	821222142	583026898	/nfs/dbraw/zinc/02/68/98/583026898.db2.gz	OUELIHHEMRJZTK-VIFPVBQESA-N	-1	3	197.278	2.189	20	30		AEEDHM
C=C[C@@H](CC)CC(=O)[N-]OC(C)C	821215545	583027248	/nfs/dbraw/zinc/02/72/48/583027248.db2.gz	ZOOJDYLSLZNCSQ-VIFPVBQESA-N	-1	3	185.267	2.045	20	30		AEEDHM
C=C[C@H](CC)CC(=O)[N-]OC1CCC1	821222141	583027316	/nfs/dbraw/zinc/02/73/16/583027316.db2.gz	OUELIHHEMRJZTK-SECBINFHSA-N	-1	3	197.278	2.189	20	30		AEEDHM
C=CCC1(C(=O)[N-]OC)CCCCC1	822381750	583035264	/nfs/dbraw/zinc/03/52/64/583035264.db2.gz	CXBFTCSMQFTWFA-UHFFFAOYSA-N	-1	3	197.278	2.191	20	30		AEEDHM
C=C[C@H](CC)CC(=O)[N-]OCCC	823607614	583042819	/nfs/dbraw/zinc/04/28/19/583042819.db2.gz	CLUATZDEUVIYEX-SECBINFHSA-N	-1	3	185.267	2.047	20	30		AEEDHM
C=CCC1(C(=O)[N-]OCC)CCCC1	823899808	583042297	/nfs/dbraw/zinc/04/22/97/583042297.db2.gz	UJBVZMKJHPQEDB-UHFFFAOYSA-N	-1	3	197.278	2.191	20	30		AEEDHM
C=C[C@@H](CC)CC(=O)[N-]OCCC	823607615	583042679	/nfs/dbraw/zinc/04/26/79/583042679.db2.gz	CLUATZDEUVIYEX-VIFPVBQESA-N	-1	3	185.267	2.047	20	30		AEEDHM
C=C[C@@H](CC)CC(=O)[N-]O[C@@H](C)C=C	824033395	583043123	/nfs/dbraw/zinc/04/31/23/583043123.db2.gz	KXUSSFUDYKJUAV-UWVGGRQHSA-N	-1	3	197.278	2.211	20	30		AEEDHM
C=C[C@H](CC)CC(=O)[N-]OCC(=C)C	824028558	583043185	/nfs/dbraw/zinc/04/31/85/583043185.db2.gz	LKLCMDIWLCDQKL-SNVBAGLBSA-N	-1	3	197.278	2.213	20	30		AEEDHM
C=C[C@@H](CC)CC(=O)[N-]OCC(=C)C	824028557	583043586	/nfs/dbraw/zinc/04/35/86/583043586.db2.gz	LKLCMDIWLCDQKL-JTQLQIEISA-N	-1	3	197.278	2.213	20	30		AEEDHM
C=C(C)CO[N-]C(=O)CCC1(C)CC1	824028960	583043591	/nfs/dbraw/zinc/04/35/91/583043591.db2.gz	YDOUWBKPCMKYKF-UHFFFAOYSA-N	-1	3	197.278	2.191	20	30		AEEDHM
C=C[C@@H](CC)CC(=O)[N-]O[C@H](C)C=C	824033397	583043612	/nfs/dbraw/zinc/04/36/12/583043612.db2.gz	KXUSSFUDYKJUAV-ZJUUUORDSA-N	-1	3	197.278	2.211	20	30		AEEDHM
CC(C)CC(CC(C)C)C(=O)N[O-]	824216070	583043656	/nfs/dbraw/zinc/04/36/56/583043656.db2.gz	XFLIEPAFMWCYJU-UHFFFAOYSA-N	-1	3	187.283	2.200	20	30		AEEDHM
C=C[C@@H](C)O[N-]C(=O)CCC1(C)CC1	824033457	583043682	/nfs/dbraw/zinc/04/36/82/583043682.db2.gz	MRPSGZIMBDGVDG-SECBINFHSA-N	-1	3	197.278	2.189	20	30		AEEDHM
C=CCC1(C(=O)N[O-])CCCCC1	824216305	583043696	/nfs/dbraw/zinc/04/36/96/583043696.db2.gz	ZORZFVIHDWDSAE-UHFFFAOYSA-N	-1	3	183.251	2.018	20	30		AEEDHM
C=C[C@H](CC)CC(=O)[N-]O[C@H](C)C=C	824033394	583043698	/nfs/dbraw/zinc/04/36/98/583043698.db2.gz	KXUSSFUDYKJUAV-NXEZZACHSA-N	-1	3	197.278	2.211	20	30		AEEDHM
C=C[C@H](C)O[N-]C(=O)CCC1(C)CC1	824033458	583043703	/nfs/dbraw/zinc/04/37/03/583043703.db2.gz	MRPSGZIMBDGVDG-VIFPVBQESA-N	-1	3	197.278	2.189	20	30		AEEDHM
C=C[C@H](C)O[N-]C(=O)C[C@H](C=C)CC	824033396	583043767	/nfs/dbraw/zinc/04/37/67/583043767.db2.gz	KXUSSFUDYKJUAV-VHSXEESVSA-N	-1	3	197.278	2.211	20	30		AEEDHM
C=CCCO[N-]C(=O)C[C@@H](C=C)CC	825566228	583047785	/nfs/dbraw/zinc/04/77/85/583047785.db2.gz	RDDXLVWHYUIGTC-JTQLQIEISA-N	-1	3	197.278	2.213	20	30		AEEDHM
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C#CCO[N-]C(=O)CCCCCCC	308590707	573457641	/nfs/dbraw/zinc/45/76/41/573457641.db2.gz	VFXPJSKEHXGOII-UHFFFAOYSA-N	-1	3	197.278	2.028	20	30		AEEDHM
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C=C(C)COC(=O)c1ccc([O-])cc1	916587132	630786762	/nfs/dbraw/zinc/78/67/62/630786762.db2.gz	CNEJPZWIVMKCMH-UHFFFAOYSA-N	-1	3	192.214	2.125	20	30		AEEDHM
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