smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC[C@H]1CCC[C@](C#N)(C(=O)[O-])C1	81216138	537877465	/nfs/dbraw/zinc/87/74/65/537877465.db2.gz	ATXKVZULHJXWDO-WPRPVWTQSA-N	-1	0	181.235	2.181	20	30		AEEDRM
CC[C@H]1CCC[C@@](C#N)(C(=O)[O-])C1	81216136	537877502	/nfs/dbraw/zinc/87/75/02/537877502.db2.gz	ATXKVZULHJXWDO-WCBMZHEXSA-N	-1	0	181.235	2.181	20	30		AEEDRM
CC[C@@H]1CCC[C@](C#N)(C(=O)[O-])C1	81216137	537878013	/nfs/dbraw/zinc/87/80/13/537878013.db2.gz	ATXKVZULHJXWDO-SCZZXKLOSA-N	-1	0	181.235	2.181	20	30		AEEDRM
CC[C@@H]1CCC[C@@](C#N)(C(=O)[O-])C1	81216134	537878123	/nfs/dbraw/zinc/87/81/23/537878123.db2.gz	ATXKVZULHJXWDO-PSASIEDQSA-N	-1	0	181.235	2.181	20	30		AEEDRM
C=CC1(CC(=O)[O-])CCCC1	82014079	537878267	/nfs/dbraw/zinc/87/82/67/537878267.db2.gz	ZDCQQDDBRMSRMJ-UHFFFAOYSA-N	-1	0	154.209	2.208	20	30		AEEDRM
CC(C)(C)C1CC(C#N)(C(=O)[O-])C1	83181732	537892801	/nfs/dbraw/zinc/89/28/01/537892801.db2.gz	VLDCQUYJZGNFJC-UHFFFAOYSA-N	-1	0	181.235	2.037	20	30		AEEDRM
CC1(C)CCC(C#N)(C(=O)[O-])CC1	83257094	537894763	/nfs/dbraw/zinc/89/47/63/537894763.db2.gz	IKHHDUIWGADKOR-UHFFFAOYSA-N	-1	0	181.235	2.181	20	30		AEEDRM
N#CC1(C(=O)[O-])CC2(CCCCC2)C1	83166227	537896229	/nfs/dbraw/zinc/89/62/29/537896229.db2.gz	ARGXFRVYUXTXGR-UHFFFAOYSA-N	-1	0	193.246	2.325	20	30		AEEDRM
CCC1CCC(C#N)(C(=O)[O-])CC1	85893779	537917441	/nfs/dbraw/zinc/91/74/41/537917441.db2.gz	BEMOPEXPOKBJAY-UHFFFAOYSA-N	-1	0	181.235	2.181	20	30		AEEDRM
CC(C)C1CCC(C#N)(C(=O)[O-])CC1	85893754	537917537	/nfs/dbraw/zinc/91/75/37/537917537.db2.gz	NTTPKMKDHYOXSZ-UHFFFAOYSA-N	-1	0	195.262	2.427	20	30		AEEDRM
C=CC[C@@]1(C(=O)[O-])CC[C@@H](C)C1	86351679	537930614	/nfs/dbraw/zinc/93/06/14/537930614.db2.gz	WVEXVBUBKFVNBZ-PSASIEDQSA-N	-1	0	168.236	2.454	20	30		AEEDRM
C=CC[C@]1(C(=O)[O-])CC[C@H](C)C1	86351685	537930661	/nfs/dbraw/zinc/93/06/61/537930661.db2.gz	WVEXVBUBKFVNBZ-WPRPVWTQSA-N	-1	0	168.236	2.454	20	30		AEEDRM
C=CC[C@]1(C(=O)[O-])CC[C@@H](C)C1	86351684	537930818	/nfs/dbraw/zinc/93/08/18/537930818.db2.gz	WVEXVBUBKFVNBZ-SCZZXKLOSA-N	-1	0	168.236	2.454	20	30		AEEDRM
C=CC[C@@]1(C(=O)[O-])CC[C@H](C)C1	86351681	537931247	/nfs/dbraw/zinc/93/12/47/537931247.db2.gz	WVEXVBUBKFVNBZ-WCBMZHEXSA-N	-1	0	168.236	2.454	20	30		AEEDRM
C#CCC1(C(=O)[O-])CCC(C)CC1	86350859	537932235	/nfs/dbraw/zinc/93/22/35/537932235.db2.gz	ZPNRWGLCUHTAQX-UHFFFAOYSA-N	-1	0	180.247	2.291	20	30		AEEDRM
Cc1cc(F)c(C([O-])=CC=O)cc1F	87207027	537937648	/nfs/dbraw/zinc/93/76/48/537937648.db2.gz	SAXWNCSOWVKDPF-UHFFFAOYSA-N	-1	0	198.168	2.045	20	30		AEEDRM
C=C(C)c1ccc(CC(=O)[O-])cc1	149258262	538010266	/nfs/dbraw/zinc/01/02/66/538010266.db2.gz	RTPDLYIPGGLSTB-UHFFFAOYSA-N	-1	0	176.215	2.347	20	30		AEEDRM
C=CCc1cc(C(=O)[O-])ccc1C	231265262	538217825	/nfs/dbraw/zinc/21/78/25/538217825.db2.gz	RCOAZCHMBPYCLR-UHFFFAOYSA-N	-1	0	176.215	2.422	20	30		AEEDRM
C=CC[C@@H](CC)N=c1[n-]nc(C)s1	379362737	538364445	/nfs/dbraw/zinc/36/44/45/538364445.db2.gz	IHURHNYCQKPSSW-MRVPVSSYSA-N	-1	0	197.307	2.035	20	30		AEEDRM
C=CC[C@H](CC)N=c1[n-]nc(C)s1	379362738	538364975	/nfs/dbraw/zinc/36/49/75/538364975.db2.gz	IHURHNYCQKPSSW-QMMMGPOBSA-N	-1	0	197.307	2.035	20	30		AEEDRM
C=CCCCCN=c1[n-]nc(C)s1	388626259	538435270	/nfs/dbraw/zinc/43/52/70/538435270.db2.gz	HDDIYBKIKZFGGH-UHFFFAOYSA-N	-1	0	197.307	2.037	20	30		AEEDRM
N#CC1(C(=O)[O-])CCCCCCC1	87690380	541303804	/nfs/dbraw/zinc/30/38/04/541303804.db2.gz	HYNKMYKEWAHASB-UHFFFAOYSA-N	-1	0	181.235	2.325	20	30		AEEDRM
C=C(Cl)CS[C@@H](CC)C(=O)[O-]	162352461	949392759	/nfs/dbraw/zinc/39/27/59/949392759.db2.gz	DRYSVSPNERLBMC-LURJTMIESA-N	-1	0	194.683	2.335	20	30		AEEDRM
C=C(Cl)CS[C@H](CC)C(=O)[O-]	162352588	949394119	/nfs/dbraw/zinc/39/41/19/949394119.db2.gz	DRYSVSPNERLBMC-ZCFIWIBFSA-N	-1	0	194.683	2.335	20	30		AEEDRM
O=C([O-])CCCC=NOC1CCCC1	1595031312	951369749	/nfs/dbraw/zinc/36/97/49/951369749.db2.gz	KGYVNYKEVMRBRB-UHFFFAOYSA-N	-1	0	199.250	2.186	20	30		AEEDRM
O=C([O-])CCCC=NOCCC1CC1	1595031435	951371134	/nfs/dbraw/zinc/37/11/34/951371134.db2.gz	MHJPNTDBWXCSBL-UHFFFAOYSA-N	-1	0	199.250	2.044	20	30		AEEDRM
C=CC[C@@H]1O[C@@H](CCC(=O)[O-])CC1=C	585164697	573164120	/nfs/dbraw/zinc/16/41/20/573164120.db2.gz	IIAXQDADUGCURC-UWVGGRQHSA-N	-1	0	196.246	2.141	20	30		AEEDRM
C=CCCCCSCC(=O)[O-]	1588457732	958453713	/nfs/dbraw/zinc/45/37/13/958453713.db2.gz	BOOKELZVMZLGQA-UHFFFAOYSA-N	-1	0	174.265	2.161	20	30		AEEDRM
C=C(C)CCSC[C@H](C)C(=O)[O-]	168925845	959395694	/nfs/dbraw/zinc/39/56/94/959395694.db2.gz	GJJLLCZDRGFYLI-QMMMGPOBSA-N	-1	0	188.292	2.407	20	30		AEEDRM
C=C(C)CCSC[C@@H](C)C(=O)[O-]	168925931	959396936	/nfs/dbraw/zinc/39/69/36/959396936.db2.gz	GJJLLCZDRGFYLI-MRVPVSSYSA-N	-1	0	188.292	2.407	20	30		AEEDRM
C=CC[C@@H](C)SC[C@@H](C)C(=O)[O-]	715040441	573877606	/nfs/dbraw/zinc/87/76/06/573877606.db2.gz	ZZDFFBFGQSEZRT-HTQZYQBOSA-N	-1	0	188.292	2.405	20	30		AEEDRM
C=CC[C@H](C)SC[C@@H](C)C(=O)[O-]	715040444	573877799	/nfs/dbraw/zinc/87/77/99/573877799.db2.gz	ZZDFFBFGQSEZRT-SFYZADRCSA-N	-1	0	188.292	2.405	20	30		AEEDRM
C=CC[C@H](C)SC[C@H](C)C(=O)[O-]	715040446	573880772	/nfs/dbraw/zinc/88/07/72/573880772.db2.gz	ZZDFFBFGQSEZRT-YUMQZZPRSA-N	-1	0	188.292	2.405	20	30		AEEDRM
C=C[C@H](Sc1ccoc1C)C(=O)[O-]	300818245	963033514	/nfs/dbraw/zinc/03/35/14/963033514.db2.gz	BDQAOWVCCKESTO-ZETCQYMHSA-N	-1	0	198.243	2.319	20	30		AEEDRM
C=C[C@@H](Sc1ccoc1C)C(=O)[O-]	300818243	963033562	/nfs/dbraw/zinc/03/35/62/963033562.db2.gz	BDQAOWVCCKESTO-SSDOTTSWSA-N	-1	0	198.243	2.319	20	30		AEEDRM
C=C[C@H](Nc1ccc(C)cc1)C(=O)[O-]	301013619	963051593	/nfs/dbraw/zinc/05/15/93/963051593.db2.gz	HFAQTDUXBWQAHP-JTQLQIEISA-N	-1	0	191.230	2.046	20	30		AEEDRM
C=C[C@@H](S[C@@H](C)C(C)C)C(=O)[O-]	301036984	963054487	/nfs/dbraw/zinc/05/44/87/963054487.db2.gz	ULPIZMUBQMDLMU-JGVFFNPUSA-N	-1	0	188.292	2.403	20	30		AEEDRM
C=C[C@H](S[C@@H](C)C(C)C)C(=O)[O-]	301036986	963054578	/nfs/dbraw/zinc/05/45/78/963054578.db2.gz	ULPIZMUBQMDLMU-YUMQZZPRSA-N	-1	0	188.292	2.403	20	30		AEEDRM
C=C[C@@H](S[C@H](C)C(C)C)C(=O)[O-]	301036983	963054589	/nfs/dbraw/zinc/05/45/89/963054589.db2.gz	ULPIZMUBQMDLMU-HTQZYQBOSA-N	-1	0	188.292	2.403	20	30		AEEDRM
C=C[C@H](S[C@H](C)C(C)C)C(=O)[O-]	301036985	963055091	/nfs/dbraw/zinc/05/50/91/963055091.db2.gz	ULPIZMUBQMDLMU-SFYZADRCSA-N	-1	0	188.292	2.403	20	30		AEEDRM
C=C[C@@H](Nc1cscc1C)C(=O)[O-]	306832954	963204629	/nfs/dbraw/zinc/20/46/29/963204629.db2.gz	PAQPYWOULVVJBP-SSDOTTSWSA-N	-1	0	197.259	2.108	20	30		AEEDRM
C=CCCS[C@H](CC)C(=O)[O-]	162308027	967658298	/nfs/dbraw/zinc/65/82/98/967658298.db2.gz	KTJAQJKAFWZOFO-SSDOTTSWSA-N	-1	0	174.265	2.159	20	30		AEEDRM
C=CCCS[C@@H](CC)C(=O)[O-]	162307900	967658733	/nfs/dbraw/zinc/65/87/33/967658733.db2.gz	KTJAQJKAFWZOFO-ZETCQYMHSA-N	-1	0	174.265	2.159	20	30		AEEDRM
C=CC[C@@H](C)SCCC(=O)[O-]	715035062	969079421	/nfs/dbraw/zinc/07/94/21/969079421.db2.gz	IPTGYHRUWZDHSL-SSDOTTSWSA-N	-1	0	174.265	2.159	20	30		AEEDRM
C=CC[C@H](C)SCCC(=O)[O-]	715035063	969079489	/nfs/dbraw/zinc/07/94/89/969079489.db2.gz	IPTGYHRUWZDHSL-ZETCQYMHSA-N	-1	0	174.265	2.159	20	30		AEEDRM
C=C(C)C(C)(C)C(=O)[N-]OCC(C)C	819417202	674030257	/nfs/dbraw/zinc/03/02/57/674030257.db2.gz	FBWVXKHSVVXHTB-UHFFFAOYSA-N	-1	0	199.294	2.293	20	30		AEEDRM
CC(C)(C)ON=CCCCC(=O)[O-]	1602917241	971875638	/nfs/dbraw/zinc/87/56/38/971875638.db2.gz	SFFMLUHKQOQCJZ-UHFFFAOYSA-N	-1	0	187.239	2.042	20	30		AEEDRM
O=C([O-])CCCC=NOCC1CCC1	1606142464	973398081	/nfs/dbraw/zinc/39/80/81/973398081.db2.gz	OZBKNPUTUSEYQK-UHFFFAOYSA-N	-1	0	199.250	2.044	20	30		AEEDRM
C=CC(C)(C)C(=O)[N-]OC(C)(C)C	1261260938	1170111476	/nfs/dbraw/zinc/11/14/76/1170111476.db2.gz	CZILHTVWSTVGBM-UHFFFAOYSA-N	-1	0	185.267	2.045	20	30		AEEDRM
C=C[C@@](C)(CC)C(=O)[N-]OC(C)(C)C	1320620296	1170207591	/nfs/dbraw/zinc/20/75/91/1170207591.db2.gz	WLGPABJUJRSUAU-NSHDSACASA-N	-1	0	199.294	2.435	20	30		AEEDRM
C=C[C@](C)(CC)C(=O)[N-]OC(C)(C)C	1320620295	1170208051	/nfs/dbraw/zinc/20/80/51/1170208051.db2.gz	WLGPABJUJRSUAU-LLVKDONJSA-N	-1	0	199.294	2.435	20	30		AEEDRM
C=C[C@](C)(CC)C(=O)[N-]OC(C)C	1325262143	1170229192	/nfs/dbraw/zinc/22/91/92/1170229192.db2.gz	VUJKYFTZYZRSDE-SNVBAGLBSA-N	-1	0	185.267	2.045	20	30		AEEDRM
C=C[C@@](C)(CC)C(=O)[N-]OC(C)C	1325262141	1170229886	/nfs/dbraw/zinc/22/98/86/1170229886.db2.gz	VUJKYFTZYZRSDE-JTQLQIEISA-N	-1	0	185.267	2.045	20	30		AEEDRM
CC(C)ON=C1CCC[C@@H](C(=O)[O-])C1	1603928508	1170784580	/nfs/dbraw/zinc/78/45/80/1170784580.db2.gz	DSHDTJPMQIJAQW-MRVPVSSYSA-N	-1	0	199.250	2.042	20	30		AEEDRM
CC(C)ON=C1CCC[C@H](C(=O)[O-])C1	1603928514	1170786200	/nfs/dbraw/zinc/78/62/00/1170786200.db2.gz	DSHDTJPMQIJAQW-QMMMGPOBSA-N	-1	0	199.250	2.042	20	30		AEEDRM
C=CCCCOc1cc[nH]c1C(=O)[O-]	1602874976	1170787325	/nfs/dbraw/zinc/78/73/25/1170787325.db2.gz	NIQMIGMVXDYVIF-UHFFFAOYSA-N	-1	0	195.218	2.058	20	30		AEEDRM
C=CCCSCC(C)(C)C(=O)[O-]	700325743	976946787	/nfs/dbraw/zinc/94/67/87/976946787.db2.gz	GIKLZJVEFLCHFK-UHFFFAOYSA-N	-1	0	188.292	2.407	20	30		AEEDRM
C=C(C)CSCC(C)(C)C(=O)[O-]	700324894	976947268	/nfs/dbraw/zinc/94/72/68/976947268.db2.gz	BMCCBJQDESIFFH-UHFFFAOYSA-N	-1	0	188.292	2.407	20	30		AEEDRM
C=CC[C@H](C)S[C@H](C)C(=O)[O-]	715037372	977689931	/nfs/dbraw/zinc/68/99/31/977689931.db2.gz	ROSWIDXYSIQYKP-NKWVEPMBSA-N	-1	0	174.265	2.157	20	30		AEEDRM
C=CC[C@@H](C)S[C@H](C)C(=O)[O-]	715037374	977690056	/nfs/dbraw/zinc/69/00/56/977690056.db2.gz	ROSWIDXYSIQYKP-RNFRBKRXSA-N	-1	0	174.265	2.157	20	30		AEEDRM
C=CC[C@@H](C)S[C@@H](C)C(=O)[O-]	715037375	977690195	/nfs/dbraw/zinc/69/01/95/977690195.db2.gz	ROSWIDXYSIQYKP-RQJHMYQMSA-N	-1	0	174.265	2.157	20	30		AEEDRM
C=CC[C@H](C)S[C@@H](C)C(=O)[O-]	715037370	977690234	/nfs/dbraw/zinc/69/02/34/977690234.db2.gz	ROSWIDXYSIQYKP-BQBZGAKWSA-N	-1	0	174.265	2.157	20	30		AEEDRM
C=C[C@@H](SCC(C)(C)C)C(=O)[O-]	718557706	977972930	/nfs/dbraw/zinc/97/29/30/977972930.db2.gz	SMWXNQXBMBCGOG-SSDOTTSWSA-N	-1	0	188.292	2.405	20	30		AEEDRM
C=C[C@H](SCC(C)(C)C)C(=O)[O-]	718557714	977973067	/nfs/dbraw/zinc/97/30/67/977973067.db2.gz	SMWXNQXBMBCGOG-ZETCQYMHSA-N	-1	0	188.292	2.405	20	30		AEEDRM
CC(CCC(=O)[O-])=NOC1CCCC1	1592469897	978215231	/nfs/dbraw/zinc/21/52/31/978215231.db2.gz	BSSCVFNECTUJSY-UHFFFAOYSA-N	-1	0	199.250	2.186	20	30		AEEDRM
CC(CCC(=O)[O-])=NOCC1CCC1	1592470758	978225072	/nfs/dbraw/zinc/22/50/72/978225072.db2.gz	NKFTZHZGSXNSRY-UHFFFAOYSA-N	-1	0	199.250	2.044	20	30		AEEDRM
CC(CCC(=O)[O-])=NOCCC1CC1	1592470205	978219067	/nfs/dbraw/zinc/21/90/67/978219067.db2.gz	HWCCEPXYFJMUMZ-UHFFFAOYSA-N	-1	0	199.250	2.044	20	30		AEEDRM
C=CCCOc1cccc(C(=O)[O-])c1	70652304	571725058	/nfs/dbraw/zinc/72/50/58/571725058.db2.gz	AAIOPGIXZLBDIH-UHFFFAOYSA-N	-1	0	192.214	2.340	20	30		AEEDRM
Cc1cc(C)cc(C([O-])=CC=O)c1	104464781	571798038	/nfs/dbraw/zinc/79/80/38/571798038.db2.gz	FSTUNVMVLUVXEV-UHFFFAOYSA-N	-1	0	176.215	2.075	20	30		AEEDRM
C=C[C@@H](SC1CCCC1)C(=O)[O-]	301018791	571799210	/nfs/dbraw/zinc/79/92/10/571799210.db2.gz	NCBRKZKXZLTHHD-MRVPVSSYSA-N	-1	0	186.276	2.301	20	30		AEEDRM
C=C[C@H](SC1CCCC1)C(=O)[O-]	301018793	571800050	/nfs/dbraw/zinc/80/00/50/571800050.db2.gz	NCBRKZKXZLTHHD-QMMMGPOBSA-N	-1	0	186.276	2.301	20	30		AEEDRM
O=CC1=C([O-])c2ccccc2CCC1	105748317	571800908	/nfs/dbraw/zinc/80/09/08/571800908.db2.gz	RUYNSECBPNCGON-JTQLQIEISA-N	-1	0	188.226	2.021	20	30		AEEDRM
O=CC1=C([O-])c2ccccc2CCC1	3599398	571812803	/nfs/dbraw/zinc/81/28/03/571812803.db2.gz	RUYNSECBPNCGON-SNVBAGLBSA-N	-1	0	188.226	2.021	20	30		AEEDRM
C=C[C@H](SC[C@H](C)CC)C(=O)[O-]	301043744	571859546	/nfs/dbraw/zinc/85/95/46/571859546.db2.gz	XKTANHJJKSRSEG-SFYZADRCSA-N	-1	0	188.292	2.405	20	30		AEEDRM
C=C[C@@H](SC[C@@H](C)CC)C(=O)[O-]	301043742	571859215	/nfs/dbraw/zinc/85/92/15/571859215.db2.gz	XKTANHJJKSRSEG-JGVFFNPUSA-N	-1	0	188.292	2.405	20	30		AEEDRM
C=C[C@H](SC[C@@H](C)CC)C(=O)[O-]	301043746	571860305	/nfs/dbraw/zinc/86/03/05/571860305.db2.gz	XKTANHJJKSRSEG-YUMQZZPRSA-N	-1	0	188.292	2.405	20	30		AEEDRM
C=C[C@@H](SC[C@H](C)CC)C(=O)[O-]	301043740	571860857	/nfs/dbraw/zinc/86/08/57/571860857.db2.gz	XKTANHJJKSRSEG-HTQZYQBOSA-N	-1	0	188.292	2.405	20	30		AEEDRM
C=CCCCSC[C@@H](C)C(=O)[O-]	83051230	572188477	/nfs/dbraw/zinc/18/84/77/572188477.db2.gz	XTADDLHXKZZSHZ-MRVPVSSYSA-N	-1	0	188.292	2.407	20	30		AEEDRM
C=C(C)CSC[C@@H](C)C(=O)[O-]	83051146	572188684	/nfs/dbraw/zinc/18/86/84/572188684.db2.gz	ZNGAFHVOVBHJCF-SSDOTTSWSA-N	-1	0	174.265	2.016	20	30		AEEDRM
C=C(C)CSC[C@H](C)C(=O)[O-]	83051145	572189510	/nfs/dbraw/zinc/18/95/10/572189510.db2.gz	ZNGAFHVOVBHJCF-ZETCQYMHSA-N	-1	0	174.265	2.016	20	30		AEEDRM
C=C(Cl)CSC[C@@H](C)C(=O)[O-]	83050752	572190458	/nfs/dbraw/zinc/19/04/58/572190458.db2.gz	NOIUZSAGHLWQML-RXMQYKEDSA-N	-1	0	194.683	2.193	20	30		AEEDRM
C=CCCCS[C@H](C)C(=O)[O-]	70590975	572239273	/nfs/dbraw/zinc/23/92/73/572239273.db2.gz	WNEUHPLJHOWJOT-SSDOTTSWSA-N	-1	0	174.265	2.159	20	30		AEEDRM
C=CCCCS[C@@H](C)C(=O)[O-]	70590974	572239553	/nfs/dbraw/zinc/23/95/53/572239553.db2.gz	WNEUHPLJHOWJOT-ZETCQYMHSA-N	-1	0	174.265	2.159	20	30		AEEDRM
C=CCCCSCCC(=O)[O-]	70590978	572240743	/nfs/dbraw/zinc/24/07/43/572240743.db2.gz	OREAHSNYNYLLQG-UHFFFAOYSA-N	-1	0	174.265	2.161	20	30		AEEDRM
C=C(CC)CS[C@H](C)C(=O)[O-]	85056581	572638759	/nfs/dbraw/zinc/63/87/59/572638759.db2.gz	NNZUNTJBRUCBKD-SSDOTTSWSA-N	-1	0	174.265	2.159	20	30		AEEDRM
C=C(CC)CSCCC(=O)[O-]	85056586	572639858	/nfs/dbraw/zinc/63/98/58/572639858.db2.gz	JZKPLTITLNRKAR-UHFFFAOYSA-N	-1	0	174.265	2.161	20	30		AEEDRM
C=C(CC)CS[C@@H](C)C(=O)[O-]	85056578	572641124	/nfs/dbraw/zinc/64/11/24/572641124.db2.gz	NNZUNTJBRUCBKD-ZETCQYMHSA-N	-1	0	174.265	2.159	20	30		AEEDRM
C=C(CC)CSC[C@@H](C)C(=O)[O-]	85056609	572641688	/nfs/dbraw/zinc/64/16/88/572641688.db2.gz	JDLVBGYEYILGCB-MRVPVSSYSA-N	-1	0	188.292	2.407	20	30		AEEDRM
C=C(CC)CSC[C@H](C)C(=O)[O-]	85056612	572641701	/nfs/dbraw/zinc/64/17/01/572641701.db2.gz	JDLVBGYEYILGCB-QMMMGPOBSA-N	-1	0	188.292	2.407	20	30		AEEDRM
C=C[C@@H](Nc1ccc(C)cc1)C(=O)[O-]	301013621	572650785	/nfs/dbraw/zinc/65/07/85/572650785.db2.gz	HFAQTDUXBWQAHP-SNVBAGLBSA-N	-1	0	191.230	2.046	20	30		AEEDRM
C=C(C)CS[C@H](C)CC(=O)[O-]	85157526	572685657	/nfs/dbraw/zinc/68/56/57/572685657.db2.gz	ISAOQRNVGYIDHB-SSDOTTSWSA-N	-1	0	174.265	2.159	20	30		AEEDRM
C=C(C)CS[C@@H](C)CC(=O)[O-]	85157523	572686537	/nfs/dbraw/zinc/68/65/37/572686537.db2.gz	ISAOQRNVGYIDHB-ZETCQYMHSA-N	-1	0	174.265	2.159	20	30		AEEDRM
C=CCCS[C@@H](C)CC(=O)[O-]	85158538	572686183	/nfs/dbraw/zinc/68/61/83/572686183.db2.gz	FWYOXYMYYQHJJO-ZETCQYMHSA-N	-1	0	174.265	2.159	20	30		AEEDRM
C=C(Cl)CS[C@@H](C)CC(=O)[O-]	85158223	572686286	/nfs/dbraw/zinc/68/62/86/572686286.db2.gz	GBGZIWKCGSKZBO-LURJTMIESA-N	-1	0	194.683	2.335	20	30		AEEDRM
C=CCCS[C@H](C)CC(=O)[O-]	85158539	572686944	/nfs/dbraw/zinc/68/69/44/572686944.db2.gz	FWYOXYMYYQHJJO-SSDOTTSWSA-N	-1	0	174.265	2.159	20	30		AEEDRM
C=C(Cl)CS[C@H](C)CC(=O)[O-]	85158225	572687480	/nfs/dbraw/zinc/68/74/80/572687480.db2.gz	GBGZIWKCGSKZBO-ZCFIWIBFSA-N	-1	0	194.683	2.335	20	30		AEEDRM
C=C[C@H](Nc1cscc1C)C(=O)[O-]	306832955	572792942	/nfs/dbraw/zinc/79/29/42/572792942.db2.gz	PAQPYWOULVVJBP-ZETCQYMHSA-N	-1	0	197.259	2.108	20	30		AEEDRM
Cc1ccc([C@@H](C)C(=O)[O-])cc1C#N	260047936	573160350	/nfs/dbraw/zinc/16/03/50/573160350.db2.gz	HXZKNRVIZDSXRP-MRVPVSSYSA-N	-1	0	189.214	2.055	20	30		AEEDRM
Cc1ccc([C@H](C)C(=O)[O-])cc1C#N	260047939	573160549	/nfs/dbraw/zinc/16/05/49/573160549.db2.gz	HXZKNRVIZDSXRP-QMMMGPOBSA-N	-1	0	189.214	2.055	20	30		AEEDRM
C=C(C)c1ccc(C(=O)[O-])c(OC)c1	1588605230	983691354	/nfs/dbraw/zinc/69/13/54/983691354.db2.gz	DRADIJNJMINUPX-UHFFFAOYSA-N	-1	0	192.214	2.427	20	30		AEEDRM
C=C(CC)COc1cc[nH]c1C(=O)[O-]	1588606945	983698992	/nfs/dbraw/zinc/69/89/92/983698992.db2.gz	MQEZMZDACIJMPB-UHFFFAOYSA-N	-1	0	195.218	2.058	20	30		AEEDRM
C=CC[C@@H](C)SC[C@H](C)C(=O)[O-]	715040443	573881392	/nfs/dbraw/zinc/88/13/92/573881392.db2.gz	ZZDFFBFGQSEZRT-JGVFFNPUSA-N	-1	0	188.292	2.405	20	30		AEEDRM
C=C[C@H](C)ON=CCC(C)(C)C(=O)[O-]	1588688104	983873473	/nfs/dbraw/zinc/87/34/73/983873473.db2.gz	YUOQMWXQLKESKS-QMMMGPOBSA-N	-1	0	199.250	2.064	20	30		AEEDRM
C=C[C@@H](C)ON=CCC(C)(C)C(=O)[O-]	1588688103	983873689	/nfs/dbraw/zinc/87/36/89/983873689.db2.gz	YUOQMWXQLKESKS-MRVPVSSYSA-N	-1	0	199.250	2.064	20	30		AEEDRM
C=C[C@@H](SCC=C(C)C)C(=O)[O-]	1588715359	983955241	/nfs/dbraw/zinc/95/52/41/983955241.db2.gz	WQOCYRZAOFGXCN-MRVPVSSYSA-N	-1	0	186.276	2.325	20	30		AEEDRM
C=C[C@H](SCC=C(C)C)C(=O)[O-]	1588715360	983955319	/nfs/dbraw/zinc/95/53/19/983955319.db2.gz	WQOCYRZAOFGXCN-QMMMGPOBSA-N	-1	0	186.276	2.325	20	30		AEEDRM
C=CC[C@@H](SCC(C)C)C(=O)[O-]	1588759349	984110755	/nfs/dbraw/zinc/11/07/55/984110755.db2.gz	RWZMBVCOAQVYSW-MRVPVSSYSA-N	-1	0	188.292	2.405	20	30		AEEDRM
C=CC[C@H](SCC(C)C)C(=O)[O-]	1588759351	984110895	/nfs/dbraw/zinc/11/08/95/984110895.db2.gz	RWZMBVCOAQVYSW-QMMMGPOBSA-N	-1	0	188.292	2.405	20	30		AEEDRM
CC(C)(C)ON=C1CC[C@H](C(=O)[O-])C1	1590398305	989928783	/nfs/dbraw/zinc/92/87/83/989928783.db2.gz	AFUVJZJWBJBKCK-ZETCQYMHSA-N	-1	0	199.250	2.042	20	30		AEEDRM
CC(C)(C)ON=C1CC[C@@H](C(=O)[O-])C1	1590398296	989928801	/nfs/dbraw/zinc/92/88/01/989928801.db2.gz	AFUVJZJWBJBKCK-SSDOTTSWSA-N	-1	0	199.250	2.042	20	30		AEEDRM
CC(C)(C)ON=C1CC(CC(=O)[O-])C1	1590398451	989930155	/nfs/dbraw/zinc/93/01/55/989930155.db2.gz	FWDUXZFNVFKIRW-UHFFFAOYSA-N	-1	0	199.250	2.042	20	30		AEEDRM
CCON=C(C)c1ccc(F)c(O)c1	901164689	582579692	/nfs/dbraw/zinc/57/96/92/582579692.db2.gz	BENKSJJAZOGWRA-UHFFFAOYSA-N	-1	0	197.209	2.292	20	30		AEEDRM
CC(C)ON=C1CCC(C(=O)[O-])CC1	835003231	582670804	/nfs/dbraw/zinc/67/08/04/582670804.db2.gz	WRQPVDMUBAGZDF-UHFFFAOYSA-N	-1	0	199.250	2.042	20	30		AEEDRM
C=CCCC(=O)NOC[C@@H](C)CC	816979864	582685073	/nfs/dbraw/zinc/68/50/73/582685073.db2.gz	YRXJTUDBVCUABP-VIFPVBQESA-N	-1	0	185.267	2.047	20	30		AEEDRM
C=CCCC(=O)NOC[C@H](C)CC	816979863	582685224	/nfs/dbraw/zinc/68/52/24/582685224.db2.gz	YRXJTUDBVCUABP-SECBINFHSA-N	-1	0	185.267	2.047	20	30		AEEDRM
C#Cc1cccc(N(CC)C(=O)[O-])c1	736091082	582686043	/nfs/dbraw/zinc/68/60/43/582686043.db2.gz	OAGYFUFDYLPKLQ-UHFFFAOYSA-N	-1	0	189.214	2.172	20	30		AEEDRM
C=CCCCCCN(C)C(=O)[O-]	736097509	582686093	/nfs/dbraw/zinc/68/60/93/582686093.db2.gz	MXNRZMUSKPLEMZ-UHFFFAOYSA-N	-1	0	171.240	2.343	20	30		AEEDRM
CCC(CC)CN(CCC#N)C(=O)[O-]	736893977	582694493	/nfs/dbraw/zinc/69/44/93/582694493.db2.gz	BXDAWPHRZLEMNA-UHFFFAOYSA-N	-1	0	198.266	2.316	20	30		AEEDRM
C=C[C@@](C)(CC)C(=O)[N-]OCC(C)C	785414613	582893147	/nfs/dbraw/zinc/89/31/47/582893147.db2.gz	RDLJPOZHXJUYQH-NSHDSACASA-N	-1	0	199.294	2.293	20	30		AEEDRM
C=C[C@](C)(CC)C(=O)[N-]OCC(C)C	785414611	582893577	/nfs/dbraw/zinc/89/35/77/582893577.db2.gz	RDLJPOZHXJUYQH-LLVKDONJSA-N	-1	0	199.294	2.293	20	30		AEEDRM
C=C[C@@](C)(CC)C(=O)[N-]OC1CCC1	812794275	582971707	/nfs/dbraw/zinc/97/17/07/582971707.db2.gz	XKXKECCOKLWKRR-NSHDSACASA-N	-1	0	197.278	2.189	20	30		AEEDRM
C=C[C@](C)(CC)C(=O)[N-]OC1CCC1	812794274	582971983	/nfs/dbraw/zinc/97/19/83/582971983.db2.gz	XKXKECCOKLWKRR-LLVKDONJSA-N	-1	0	197.278	2.189	20	30		AEEDRM
C=C[C@@](C)(CC)C(=O)[N-]OCC1CC1	817344731	582995285	/nfs/dbraw/zinc/99/52/85/582995285.db2.gz	RSNHVARAVWSROO-NSHDSACASA-N	-1	0	197.278	2.047	20	30		AEEDRM
C=C[C@](C)(CC)C(=O)[N-]OCC1CC1	817344730	582995315	/nfs/dbraw/zinc/99/53/15/582995315.db2.gz	RSNHVARAVWSROO-LLVKDONJSA-N	-1	0	197.278	2.047	20	30		AEEDRM
C=CCCCCONC(=O)OCC	818107754	583003978	/nfs/dbraw/zinc/00/39/78/583003978.db2.gz	UIESOJLUSUIKKB-UHFFFAOYSA-N	-1	0	187.239	2.020	20	30		AEEDRM
C=C(C)C(C)(C)C(=O)[N-]OC(C)C	819557015	583012901	/nfs/dbraw/zinc/01/29/01/583012901.db2.gz	WONMILXAPWHHSN-UHFFFAOYSA-N	-1	0	185.267	2.045	20	30		AEEDRM
C=C(C)C(C)(C)C(=O)[N-]OC1CCC1	819556584	583012989	/nfs/dbraw/zinc/01/29/89/583012989.db2.gz	OFFMBSWWNSPIQM-UHFFFAOYSA-N	-1	0	197.278	2.189	20	30		AEEDRM
C=C(C)C(C)(C)C(=O)[N-]OCC1CC1	819539929	583013121	/nfs/dbraw/zinc/01/31/21/583013121.db2.gz	BYCKKJZVAOLBGS-UHFFFAOYSA-N	-1	0	197.278	2.047	20	30		AEEDRM
C=CCOc1ccccc1NC(=O)[O-]	825702254	583048447	/nfs/dbraw/zinc/04/84/47/583048447.db2.gz	GHUMPMNTLDENSL-UHFFFAOYSA-N	-1	0	193.202	2.341	20	30		AEEDRM
C=CCNc1ccc(C)c(C(=O)[O-])c1	825692205	583048570	/nfs/dbraw/zinc/04/85/70/583048570.db2.gz	NETJCWSUBMADSG-UHFFFAOYSA-N	-1	0	191.230	2.291	20	30		AEEDRM
C=CCNc1cccc(C(=O)[O-])c1C	825692394	583048609	/nfs/dbraw/zinc/04/86/09/583048609.db2.gz	SRKPLCLFMHNXGG-UHFFFAOYSA-N	-1	0	191.230	2.291	20	30		AEEDRM
C=CCNc1ccc(F)c(C(=O)[O-])c1	825692325	583048828	/nfs/dbraw/zinc/04/88/28/583048828.db2.gz	QFPGDRHMNSIQMW-UHFFFAOYSA-N	-1	0	195.193	2.122	20	30		AEEDRM
C=CCNc1cccc(NC(=O)[O-])c1	825691824	583048877	/nfs/dbraw/zinc/04/88/77/583048877.db2.gz	AJPBLFVMPOIQSW-UHFFFAOYSA-N	-1	0	192.218	2.374	20	30		AEEDRM
C=CCNc1cc(C(=O)[O-])ccc1F	825692390	583048891	/nfs/dbraw/zinc/04/88/91/583048891.db2.gz	SFWOYIAJLPJCPF-UHFFFAOYSA-N	-1	0	195.193	2.122	20	30		AEEDRM
C=CCOc1ccc(OC(=O)[O-])cc1	825699360	583048899	/nfs/dbraw/zinc/04/88/99/583048899.db2.gz	XVGUOEBFKJHVID-UHFFFAOYSA-N	-1	0	194.186	2.308	20	30		AEEDRM
C=CCNc1cc(C(=O)[O-])ccc1C	825692149	583048949	/nfs/dbraw/zinc/04/89/49/583048949.db2.gz	KRGLDMYXPNPDRA-UHFFFAOYSA-N	-1	0	191.230	2.291	20	30		AEEDRM
C=CCO[N-]C(=O)C(F)=C1CCCC1	837047390	583104812	/nfs/dbraw/zinc/10/48/12/583104812.db2.gz	ICGCPWFJEOLQSZ-UHFFFAOYSA-N	-1	0	199.225	2.018	20	30		AEEDRM
CCCON=C1CCC(C(=O)[O-])CC1	842550330	583126582	/nfs/dbraw/zinc/12/65/82/583126582.db2.gz	DLTDKPXJGMPJAP-UHFFFAOYSA-N	-1	0	199.250	2.044	20	30		AEEDRM
CCCON=Cc1cccc(F)c1O	842553912	583127073	/nfs/dbraw/zinc/12/70/73/583127073.db2.gz	MOPJUSBRITYPCJ-UHFFFAOYSA-N	-1	0	197.209	2.292	20	30		AEEDRM
C=C[C@](C)(CC)C(=O)[N-]OCCC	844087986	583139100	/nfs/dbraw/zinc/13/91/00/583139100.db2.gz	JQBZONATTGNIOU-SNVBAGLBSA-N	-1	0	185.267	2.047	20	30		AEEDRM
C=C[C@@](C)(CC)C(=O)[N-]OCCC	844087985	583139292	/nfs/dbraw/zinc/13/92/92/583139292.db2.gz	JQBZONATTGNIOU-JTQLQIEISA-N	-1	0	185.267	2.047	20	30		AEEDRM
C=C(C)C(C)(C)C(=O)[N-]OCCC	844090661	583139315	/nfs/dbraw/zinc/13/93/15/583139315.db2.gz	XQVYBGXJJLAOGT-UHFFFAOYSA-N	-1	0	185.267	2.047	20	30		AEEDRM
C=C[C@@](C)(CC)C(=O)[N-]OCC(=C)C	846535236	583154570	/nfs/dbraw/zinc/15/45/70/583154570.db2.gz	URJOHDVUIYGVPC-NSHDSACASA-N	-1	0	197.278	2.213	20	30		AEEDRM
C=C[C@](C)(CC)C(=O)[N-]OCC(=C)C	846535235	583154727	/nfs/dbraw/zinc/15/47/27/583154727.db2.gz	URJOHDVUIYGVPC-LLVKDONJSA-N	-1	0	197.278	2.213	20	30		AEEDRM
C=C(C)CO[N-]C(=O)C(C)(C)C(=C)C	846534029	583154823	/nfs/dbraw/zinc/15/48/23/583154823.db2.gz	JBPFDFUGTGOBCA-UHFFFAOYSA-N	-1	0	197.278	2.213	20	30		AEEDRM
C=C[C@H](C)O[N-]C(=O)[C@@](C)(C=C)CC	846555520	583156580	/nfs/dbraw/zinc/15/65/80/583156580.db2.gz	SBMDYWBYLQSTRR-ONGXEEELSA-N	-1	0	197.278	2.211	20	30		AEEDRM
C=C[C@@H](C)O[N-]C(=O)C(C)(C)C(=C)C	846553401	583157678	/nfs/dbraw/zinc/15/76/78/583157678.db2.gz	AEBXTFZCUVUHSV-SECBINFHSA-N	-1	0	197.278	2.211	20	30		AEEDRM
C=C[C@H](C)O[N-]C(=O)C(C)(C)C(=C)C	846553402	583157784	/nfs/dbraw/zinc/15/77/84/583157784.db2.gz	AEBXTFZCUVUHSV-VIFPVBQESA-N	-1	0	197.278	2.211	20	30		AEEDRM
C=C[C@H](C)O[N-]C(=O)[C@](C)(C=C)CC	846555515	583158224	/nfs/dbraw/zinc/15/82/24/583158224.db2.gz	SBMDYWBYLQSTRR-GXSJLCMTSA-N	-1	0	197.278	2.211	20	30		AEEDRM
C=C[C@@H](C)O[N-]C(=O)[C@@](C)(C=C)CC	846555516	583158315	/nfs/dbraw/zinc/15/83/15/583158315.db2.gz	SBMDYWBYLQSTRR-KOLCDFICSA-N	-1	0	197.278	2.211	20	30		AEEDRM
C=C[C@@H](C)O[N-]C(=O)[C@](C)(C=C)CC	846555518	583158415	/nfs/dbraw/zinc/15/84/15/583158415.db2.gz	SBMDYWBYLQSTRR-MWLCHTKSSA-N	-1	0	197.278	2.211	20	30		AEEDRM
C=CCCO[N-]C(=O)C(C)(C)C(=C)C	856027659	583254220	/nfs/dbraw/zinc/25/42/20/583254220.db2.gz	VKYBDATVCCLUPR-UHFFFAOYSA-N	-1	0	197.278	2.213	20	30		AEEDRM
C#CC[C@@H](NC(=O)[O-])c1ccccc1	115279999	583265457	/nfs/dbraw/zinc/26/54/57/583265457.db2.gz	XJJJVWGUCVHGML-SNVBAGLBSA-N	-1	0	189.214	2.019	20	30		AEEDRM
C#CC[C@H](NC(=O)[O-])c1ccccc1	115279998	583265468	/nfs/dbraw/zinc/26/54/68/583265468.db2.gz	XJJJVWGUCVHGML-JTQLQIEISA-N	-1	0	189.214	2.019	20	30		AEEDRM
C=CCN(C)c1ccccc1C(=O)[O-]	131383136	583465124	/nfs/dbraw/zinc/46/51/24/583465124.db2.gz	AMNBADSXYPIFDQ-UHFFFAOYSA-N	-1	0	191.230	2.007	20	30		AEEDRM
CCON=C(C)CC1(C(=O)[O-])CCC1	378873557	697793829	/nfs/dbraw/zinc/79/38/29/697793829.db2.gz	UPGDSIHDQQCUCH-UHFFFAOYSA-N	-1	0	199.250	2.044	20	30		AEEDRM
Cc1cccc(C#N)c1[S-]	60324719	343353904	/nfs/dbraw/zinc/35/39/04/343353904.db2.gz	VMPHWIOWOVYWKZ-UHFFFAOYSA-N	-1	0	149.218	2.155	20	30	in-vitro	AEEDRM
C#CC[C@@H](CCCCC)C(=O)[O-]	5820981	166032205	/nfs/dbraw/zinc/03/22/05/166032205.db2.gz	ZZDSHRABQMWUNE-VIFPVBQESA-N	-1	0	168.236	2.291	20	30		AEEDRM
C=C(C)CS[C@H](CC)C(=O)[O-]	58252922	166125173	/nfs/dbraw/zinc/12/51/73/166125173.db2.gz	PKAQRSNBRZGJAT-SSDOTTSWSA-N	-1	0	174.265	2.159	20	30		AEEDRM
C=C(C)CS[C@@H](CC)C(=O)[O-]	58252918	166125301	/nfs/dbraw/zinc/12/53/01/166125301.db2.gz	PKAQRSNBRZGJAT-ZETCQYMHSA-N	-1	0	174.265	2.159	20	30		AEEDRM
C=CCC(C)(C)CC(=O)[O-]	39264100	166163699	/nfs/dbraw/zinc/16/36/99/166163699.db2.gz	MBELKQCJRIUFEJ-UHFFFAOYSA-N	-1	0	142.198	2.063	20	30		AEEDRM
C=CCNc1ccc(C(=O)[O-])cc1C	54528392	166192829	/nfs/dbraw/zinc/19/28/29/166192829.db2.gz	HTLCFLADNRSVDA-UHFFFAOYSA-N	-1	0	191.230	2.291	20	30		AEEDRM
C=CCNc1cccc(F)c1C(=O)[O-]	71506953	166195094	/nfs/dbraw/zinc/19/50/94/166195094.db2.gz	KXKJKDGBIFSOSY-UHFFFAOYSA-N	-1	0	195.193	2.122	20	30		AEEDRM
C=CCOc1cc(C(=O)[O-])ccc1C	42227818	166197450	/nfs/dbraw/zinc/19/74/50/166197450.db2.gz	IWNHLOHCMPZYNU-UHFFFAOYSA-N	-1	0	192.214	2.258	20	30		AEEDRM
C=CCSCC1(CC(=O)[O-])CC1	66308948	166198375	/nfs/dbraw/zinc/19/83/75/166198375.db2.gz	DZKGIJIEFLDZOV-UHFFFAOYSA-N	-1	0	186.276	2.161	20	30	in-vitro	AEEDRM
CC(=O)c1cc(Cl)cc(C#N)c1[O-]	39148475	166320122	/nfs/dbraw/zinc/32/01/22/166320122.db2.gz	MXHKEUPSFSQUMX-UHFFFAOYSA-N	-1	0	195.605	2.120	20	30		AEEDRM
COc1ccc2oc(C#N)c([O-])c2c1	34198735	168266852	/nfs/dbraw/zinc/26/68/52/168266852.db2.gz	PFSSDWWVTSIXDB-UHFFFAOYSA-N	-1	0	189.170	2.019	20	30		AEEDRM
COc1cccc(Cl)c1/C=N/[O-]	95931345	168268834	/nfs/dbraw/zinc/26/88/34/168268834.db2.gz	JPJDOPGYVPIDJR-BJMVGYQFSA-N	-1	0	185.610	2.157	20	30	in-vitro	AEEDRM
COc1cccc2c([O-])c(C#N)oc12	100166467	168273562	/nfs/dbraw/zinc/27/35/62/168273562.db2.gz	CXFPYPZFDFSLSB-UHFFFAOYSA-N	-1	0	189.170	2.019	20	30		AEEDRM
N#Cc1cc(C(=O)[O-])c2ccccc2c1	38325241	169115656	/nfs/dbraw/zinc/11/56/56/169115656.db2.gz	UZINDHOUKODBOO-UHFFFAOYSA-N	-1	0	197.193	2.410	20	30	in-vitro	AEEDRM
N#Cc1ccc2c(N=O)ccc([O-])c2n1	98179206	169123420	/nfs/dbraw/zinc/12/34/20/169123420.db2.gz	TXHRLHRUWGUXSK-UHFFFAOYSA-N	-1	0	199.169	2.210	20	30		AEEDRM
N#Cc1cccc([O-])c1C(F)(F)F	95721227	169123787	/nfs/dbraw/zinc/12/37/87/169123787.db2.gz	NTQLCGYMBLEEIZ-UHFFFAOYSA-N	-1	0	187.120	2.283	20	30		AEEDRM
N#Cc1cccc2c(C(=O)[O-])cccc12	19801449	169125378	/nfs/dbraw/zinc/12/53/78/169125378.db2.gz	YBVPGIIGESADCT-UHFFFAOYSA-N	-1	0	197.193	2.410	20	30	in-vitro	AEEDRM
[O-]/N=C1/CCCOc2c(F)cccc21	100475580	169313651	/nfs/dbraw/zinc/31/36/51/169313651.db2.gz	KCPWZEORLYBERX-XFXZXTDPSA-N	-1	0	195.193	2.177	20	30		AEEDRM
[O-]/N=C(\Cl)c1ccc(Cl)o1	36420081	171060440	/nfs/dbraw/zinc/06/04/40/171060440.db2.gz	UBFTXRZQCYKTLE-YVMONPNESA-N	-1	0	179.990	2.308	20	30		AEEDRM
N#Cc1ccc2c(C(=O)[O-])cccc2c1	98178806	171143113	/nfs/dbraw/zinc/14/31/13/171143113.db2.gz	AGFJZOHADFYLDD-UHFFFAOYSA-N	-1	0	197.193	2.410	20	30		AEEDRM
C=C(CCc1ccccc1)C(=O)[O-]	34161487	171212573	/nfs/dbraw/zinc/21/25/73/171212573.db2.gz	USANCVVZOHSATA-UHFFFAOYSA-N	-1	0	176.215	2.260	20	30		AEEDRM
O=C([O-])c1ccccc1C#CC1CC1	88462707	171224312	/nfs/dbraw/zinc/22/43/12/171224312.db2.gz	UCAPNHYQJXDWDX-UHFFFAOYSA-N	-1	0	186.210	2.146	20	30	in-vitro	AEEDRM
C=C(C(=O)[O-])C1CCCCC1	34334750	343116883	/nfs/dbraw/zinc/11/68/83/343116883.db2.gz	FQHUWSPRTMWLFA-UHFFFAOYSA-N	-1	0	154.209	2.208	20	30		AEEDRM
Cc1ccc([S-])c(C#N)c1	60324718	343353892	/nfs/dbraw/zinc/35/38/92/343353892.db2.gz	KIUBOJIEPGCLNI-UHFFFAOYSA-N	-1	0	149.218	2.155	20	30		AEEDRM
O=C([O-])C#CC1CCCCCC1	70835563	343536122	/nfs/dbraw/zinc/53/61/22/343536122.db2.gz	UPYQIVYZWOCFGC-UHFFFAOYSA-N	-1	0	166.220	2.045	20	30		AEEDRM
O=CC1=C([O-])c2ccc(F)cc2C1	135401022	343961252	/nfs/dbraw/zinc/96/12/52/343961252.db2.gz	UBINRNYNKPQDOA-ALCCZGGFSA-N	-1	0	178.162	2.006	20	30		AEEDRM
O=CC=C([O-])c1csc(Cl)c1	236034865	344771477	/nfs/dbraw/zinc/77/14/77/344771477.db2.gz	QDINFUIQPCYVDE-UHFFFAOYSA-N	-1	0	188.635	2.173	20	30		AEEDRM
CC[C@@H](C#CC(=O)[O-])CC(C)C	306201094	345089898	/nfs/dbraw/zinc/08/98/98/345089898.db2.gz	UULHMQRIHVGKNS-VIFPVBQESA-N	-1	0	168.236	2.147	20	30		AEEDRM
CC[C@H](C#CC(=O)[O-])CC(C)C	306201091	345089917	/nfs/dbraw/zinc/08/99/17/345089917.db2.gz	UULHMQRIHVGKNS-SECBINFHSA-N	-1	0	168.236	2.147	20	30		AEEDRM
CCON=Cc1cc(Cl)ccc1O	308317924	346287589	/nfs/dbraw/zinc/28/75/89/346287589.db2.gz	YJFNMUYIPSGZKC-UHFFFAOYSA-N	-1	0	199.637	2.416	20	30		AEEDRM
CC(C)N=Nc1ccc(C(=O)[O-])cc1	39083823	351490436	/nfs/dbraw/zinc/49/04/36/351490436.db2.gz	GDTOXGJVZDAYNN-UHFFFAOYSA-N	-1	0	192.218	2.193	20	30		AEEDRM
CCC1(CC)CC(C#N)(C(=O)[O-])C1	83164642	351643252	/nfs/dbraw/zinc/64/32/52/351643252.db2.gz	NLXTZFPWYFGQQG-UHFFFAOYSA-N	-1	0	181.235	2.181	20	30		AEEDRM
C=CCCCSC[C@H](C)C(=O)[O-]	83051229	600379585	/nfs/dbraw/zinc/37/95/85/600379585.db2.gz	XTADDLHXKZZSHZ-QMMMGPOBSA-N	-1	0	188.292	2.407	20	30		AEEDRM
C=CCCSC[C@@H](C)C(=O)[O-]	83051379	600516349	/nfs/dbraw/zinc/51/63/49/600516349.db2.gz	XHFOVIDLSWUWAU-SSDOTTSWSA-N	-1	0	174.265	2.016	20	30		AEEDRM
C=CCCSC[C@H](C)C(=O)[O-]	83051378	600516686	/nfs/dbraw/zinc/51/66/86/600516686.db2.gz	XHFOVIDLSWUWAU-ZETCQYMHSA-N	-1	0	174.265	2.016	20	30		AEEDRM
C=C(Cl)CSC[C@H](C)C(=O)[O-]	83050751	600605346	/nfs/dbraw/zinc/60/53/46/600605346.db2.gz	NOIUZSAGHLWQML-YFKPBYRVSA-N	-1	0	194.683	2.193	20	30		AEEDRM
C=CCCNc1ccc(C(=O)[O-])cc1	168847752	600710076	/nfs/dbraw/zinc/71/00/76/600710076.db2.gz	ZNHHZMFMPVGHRS-UHFFFAOYSA-N	-1	0	191.230	2.373	20	30		AEEDRM
C=CCCNc1cccc(C(=O)[O-])c1	227680022	600710675	/nfs/dbraw/zinc/71/06/75/600710675.db2.gz	OKQOPKSZEMYILP-UHFFFAOYSA-N	-1	0	191.230	2.373	20	30		AEEDRM
C=CCNc1ccc(C(=O)[O-])c(C)c1	84452585	601620381	/nfs/dbraw/zinc/62/03/81/601620381.db2.gz	FIVPMPSSCVWQPY-UHFFFAOYSA-N	-1	0	191.230	2.291	20	30		AEEDRM
C=CCNc1ccc(C(=O)[O-])c(F)c1	84455060	602301776	/nfs/dbraw/zinc/30/17/76/602301776.db2.gz	YHZNQAQIIRRLLG-UHFFFAOYSA-N	-1	0	195.193	2.122	20	30		AEEDRM
CCON=C(C)c1ccc(O)cc1	308304320	573200471	/nfs/dbraw/zinc/20/04/71/573200471.db2.gz	MSFVDNHSGRJLIJ-UHFFFAOYSA-N	-1	0	179.219	2.153	20	30		AEEDRM
C=CCCNc1ccccc1C(=O)[O-]	138436587	573469990	/nfs/dbraw/zinc/46/99/90/573469990.db2.gz	XWLASEFKSPMDQX-UHFFFAOYSA-N	-1	0	191.230	2.373	20	30		AEEDRM
C=CCCOc1ccccc1C(=O)[O-]	50912901	573867232	/nfs/dbraw/zinc/86/72/32/573867232.db2.gz	BIFZMIPCHICOOS-UHFFFAOYSA-N	-1	0	192.214	2.340	20	30		AEEDRM
Cc1cc([O-])c(Cl)cc1C#N	257907360	573946289	/nfs/dbraw/zinc/94/62/89/573946289.db2.gz	AEYLQGYNRNPYKZ-UHFFFAOYSA-N	-1	0	167.595	2.226	20	30		AEEDRM
CCON=Cc1cccc(Cl)c1[O-]	308309306	629855486	/nfs/dbraw/zinc/85/54/86/629855486.db2.gz	QEIIIHREGUKCPI-UHFFFAOYSA-N	-1	0	199.637	2.416	20	30		AEEDRM
CON=Cc1cccc(Cl)c1[O-]	307965734	630201217	/nfs/dbraw/zinc/20/12/17/630201217.db2.gz	BVBPCTVBHVYCJM-UHFFFAOYSA-N	-1	0	185.610	2.026	20	30		AEEDRM
C=CC(C)(C)C(=O)[N-]OC1CCCC1	827834707	630943899	/nfs/dbraw/zinc/94/38/99/630943899.db2.gz	VCNXBHZFXROCIZ-UHFFFAOYSA-N	-1	0	197.278	2.189	20	30		AEEDRM
C=CCCO[N-]C(=O)[C@](C)(C=C)CC	856033213	630992865	/nfs/dbraw/zinc/99/28/65/630992865.db2.gz	BMUPKKXHTFNISW-LLVKDONJSA-N	-1	0	197.278	2.213	20	30		AEEDRM
C=CCCO[N-]C(=O)[C@@](C)(C=C)CC	856033214	630993373	/nfs/dbraw/zinc/99/33/73/630993373.db2.gz	BMUPKKXHTFNISW-NSHDSACASA-N	-1	0	197.278	2.213	20	30		AEEDRM
CC(CCC(=O)[O-])=NOC(C)(C)C	1609738178	1224498753	/nfs/dbraw/zinc/49/87/53/1224498753.db2.gz	VERUUPPQBVGNNP-UHFFFAOYSA-N	-1	0	187.239	2.042	20	30		AEEDRM