smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCn1c(-c2ccoc2)n[n-]c1=S	116478006	537972643	/nfs/dbraw/zinc/97/26/43/537972643.db2.gz	HISQDNQAZUUGSE-UHFFFAOYSA-N	-1	1	195.247	2.221	20	0		AEADMM
CCc1c(C)[n-]n(CCC(C)C)c1=O	107893190	571707957	/nfs/dbraw/zinc/70/79/57/571707957.db2.gz	NFDCCEMEWIOWPD-SNVBAGLBSA-N	-1	1	196.294	2.277	20	0		AEADMM
CCc1c(C)[n-]n(CCC(C)C)c1=O	107893195	571709199	/nfs/dbraw/zinc/70/91/99/571709199.db2.gz	NFDCCEMEWIOWPD-JTQLQIEISA-N	-1	1	196.294	2.277	20	0		AEADMM
CCc1nc2c([O-])cccc2o1	34624327	572103743	/nfs/dbraw/zinc/10/37/43/572103743.db2.gz	MKJGHYWJIPWPPZ-UHFFFAOYSA-N	-1	1	163.176	2.096	20	0		AEADMM
CCCCn1c(C)n[n-]c1=S	20588823	572229304	/nfs/dbraw/zinc/22/93/04/572229304.db2.gz	FKFATVASISJGBZ-UHFFFAOYSA-N	-1	1	171.269	2.049	20	0		AEADMM
CON=Cc1ccc([O-])c(Cl)c1	388426473	572473577	/nfs/dbraw/zinc/47/35/77/572473577.db2.gz	KQVKTCFEBBSHEL-UHFFFAOYSA-N	-1	1	185.610	2.026	20	0		AEADMM
CCC[C@H](CC)[N-]C(=O)C(F)(F)F	82367767	573002888	/nfs/dbraw/zinc/00/28/88/573002888.db2.gz	UFXGMSDLLWTYNR-LURJTMIESA-N	-1	1	197.200	2.244	20	0		AEADMM
CC[C@@H](C)[C@@H](C)[N-]C(=O)C(F)(F)F	82367740	573003024	/nfs/dbraw/zinc/00/30/24/573003024.db2.gz	KYGUDVLHBAOFQF-PHDIDXHHSA-N	-1	1	197.200	2.100	20	0		AEADMM
CC[C@H](C)[C@H](C)[N-]C(=O)C(F)(F)F	82367743	573004150	/nfs/dbraw/zinc/00/41/50/573004150.db2.gz	KYGUDVLHBAOFQF-WDSKDSINSA-N	-1	1	197.200	2.100	20	0		AEADMM
CC[C@H](C)[C@@H](C)[N-]C(=O)C(F)(F)F	82367741	573005282	/nfs/dbraw/zinc/00/52/82/573005282.db2.gz	KYGUDVLHBAOFQF-NTSWFWBYSA-N	-1	1	197.200	2.100	20	0		AEADMM
CC[C@@H](C)[C@H](C)[N-]C(=O)C(F)(F)F	82367742	573006993	/nfs/dbraw/zinc/00/69/93/573006993.db2.gz	KYGUDVLHBAOFQF-RITPCOANSA-N	-1	1	197.200	2.100	20	0		AEADMM
CCC[C@@H](CC)[N-]C(=O)C(F)(F)F	82367766	573007279	/nfs/dbraw/zinc/00/72/79/573007279.db2.gz	UFXGMSDLLWTYNR-ZCFIWIBFSA-N	-1	1	197.200	2.244	20	0		AEADMM
Nc1cc([O-])c(Cl)c(Cl)c1	114880780	573134710	/nfs/dbraw/zinc/13/47/10/573134710.db2.gz	SECLOVMJFRGMFX-UHFFFAOYSA-N	-1	1	178.018	2.281	20	0		AEADMM
CCCCn1nc(C)c([O-])c1C	83893166	573699487	/nfs/dbraw/zinc/69/94/87/573699487.db2.gz	HBCVZZFUIQLQEX-UHFFFAOYSA-N	-1	1	168.240	2.006	20	0		AEADMM
CC(C)C[C@@H](C)[N-]C(=O)C(F)(F)F	81562251	573950510	/nfs/dbraw/zinc/95/05/10/573950510.db2.gz	PHDUKWJELRRLMF-ZCFIWIBFSA-N	-1	1	197.200	2.100	20	0		AEADMM
CC[C@@H](C)CON=c1ccnc(C)[n-]1	813622804	582975343	/nfs/dbraw/zinc/97/53/43/582975343.db2.gz	SWPZMWCGXJFQNI-MRVPVSSYSA-N	-1	1	195.266	2.175	20	0		AEADMM
CC[C@H](C)CON=c1ccnc(C)[n-]1	813622805	582975489	/nfs/dbraw/zinc/97/54/89/582975489.db2.gz	SWPZMWCGXJFQNI-QMMMGPOBSA-N	-1	1	195.266	2.175	20	0		AEADMM
CC[C@@H](C)CON=c1cc(F)[n-]cn1	853642278	583226942	/nfs/dbraw/zinc/22/69/42/583226942.db2.gz	JAWGXSBYGJSDJX-SSDOTTSWSA-N	-1	1	199.229	2.005	20	0		AEADMM
CC[C@H](C)CON=c1cc(F)[n-]cn1	853642279	583227596	/nfs/dbraw/zinc/22/75/96/583227596.db2.gz	JAWGXSBYGJSDJX-ZETCQYMHSA-N	-1	1	199.229	2.005	20	0		AEADMM
CCCC(C)(C)[N-]C(=O)C(F)(F)F	122589491	583342339	/nfs/dbraw/zinc/34/23/39/583342339.db2.gz	IVPHDEZLKRORTP-UHFFFAOYSA-N	-1	1	197.200	2.244	20	0		AEADMM
COc1cc([O-])c2occc2c1	212175628	583451308	/nfs/dbraw/zinc/45/13/08/583451308.db2.gz	BADSJTQDBQNQHW-UHFFFAOYSA-N	-1	1	164.160	2.147	20	0		AEADMM
CCON=Cc1cccc([O-])c1Cl	378858863	697790590	/nfs/dbraw/zinc/79/05/90/697790590.db2.gz	MZZNHDPRDMWEKB-UHFFFAOYSA-N	-1	1	199.637	2.416	20	0		AEADMM
CON=Cc1cccc([O-])c1Cl	378855319	697790605	/nfs/dbraw/zinc/79/06/05/697790605.db2.gz	JRFANDZUKBGHPP-UHFFFAOYSA-N	-1	1	185.610	2.026	20	0		AEADMM
CC(=O)Cc1ccc([O-])c(Cl)c1	2518639	166247995	/nfs/dbraw/zinc/24/79/95/166247995.db2.gz	DQBQBHYJXZYNNT-UHFFFAOYSA-N	-1	1	184.622	2.177	20	0		AEADMM
CC(=O)c1cccc([O-])c1Cl	75560608	166328489	/nfs/dbraw/zinc/32/84/89/166328489.db2.gz	LOTDPKSTBVBEDV-UHFFFAOYSA-N	-1	1	170.595	2.248	20	0		AEADMM
CC(=O)n1cc([O-])c2ccc(F)cc21	15206580	166337808	/nfs/dbraw/zinc/33/78/08/166337808.db2.gz	UJLQOJWLQAMJCH-UHFFFAOYSA-N	-1	1	193.177	2.146	20	0		AEADMM
CCc1c(C)[n-]n([C@@H](C)CC)c1=O	104172118	167543006	/nfs/dbraw/zinc/54/30/06/167543006.db2.gz	LFXXYUMTTHHBHE-CBAPKCEASA-N	-1	1	182.267	2.029	20	0		AEADMM
CSCc1cc(C(C)=O)ccc1[O-]	1037909	168304344	/nfs/dbraw/zinc/30/43/44/168304344.db2.gz	QNUGTIDCNAFOBL-UHFFFAOYSA-N	-1	1	196.271	2.458	20	0		AEADMM
Cn1c(-c2ccsc2)n[n-]c1=S	35587234	169029582	/nfs/dbraw/zinc/02/95/82/169029582.db2.gz	VVICOSXOIIRSEA-UHFFFAOYSA-N	-1	1	197.288	2.206	20	0		AEADMM
Cn1c(CC(C)(C)C)n[n-]c1=S	26461133	169031443	/nfs/dbraw/zinc/03/14/43/169031443.db2.gz	MKRSLAGLWALTBB-UHFFFAOYSA-N	-1	1	185.296	2.066	20	0		AEADMM
[O-]c1coc2c(F)cc(Cl)cc12	75882287	169379420	/nfs/dbraw/zinc/37/94/20/169379420.db2.gz	BDEDIKNEYRRANW-UHFFFAOYSA-N	-1	1	186.569	2.054	20	0		AEADMM
O=Cc1cccc([O-])c1C(F)(F)F	95713641	171137527	/nfs/dbraw/zinc/13/75/27/171137527.db2.gz	WXRMOHAKBNIUES-UHFFFAOYSA-N	-1	1	190.120	2.224	20	0		AEADMM
CCCc1[n-]n(C2CC2)c(=O)c1CC	634618674	347421898	/nfs/dbraw/zinc/42/18/98/347421898.db2.gz	ZUZDZHVGUZRCBD-SECBINFHSA-N	-1	1	194.278	2.173	20	0		AEADMM
CC(C)C(=O)Nc1cccc(F)c1[O-]	530007264	325663207	/nfs/dbraw/zinc/66/32/07/325663207.db2.gz	SRSVKRPVUGNPJF-UHFFFAOYSA-N	-1	1	197.209	2.126	20	0		AEADMM
Cc1cc2c([O-])c(F)ccc2[nH]1	85225016	343641653	/nfs/dbraw/zinc/64/16/53/343641653.db2.gz	CYWKWHIZROSYTJ-UHFFFAOYSA-N	-1	1	165.167	2.321	20	0		AEADMM
CCc1c(C)[n-]n(C2CCCC2)c1=O	107892634	343750795	/nfs/dbraw/zinc/75/07/95/343750795.db2.gz	UEEVEHRIKQEGQJ-SNVBAGLBSA-N	-1	1	194.278	2.173	20	0		AEADMM
CCc1c(C)[n-]n(C2CCCC2)c1=O	107892642	343750833	/nfs/dbraw/zinc/75/08/33/343750833.db2.gz	UEEVEHRIKQEGQJ-JTQLQIEISA-N	-1	1	194.278	2.173	20	0		AEADMM
Cc1nc(C)c(C(=O)[O-])c(C)c1C	140883829	344002556	/nfs/dbraw/zinc/00/25/56/344002556.db2.gz	JIESNLNRFFHHBF-UHFFFAOYSA-N	-1	1	179.219	2.013	20	0		AEADMM
Cc1c(Cl)ccc([O-])c1C=O	147811440	344045509	/nfs/dbraw/zinc/04/55/09/344045509.db2.gz	DBMDFPYKZIKDGX-UHFFFAOYSA-N	-1	1	170.595	2.167	20	0		AEADMM
CC(C)OC(=O)c1ccc([O-])cc1F	222968234	344455539	/nfs/dbraw/zinc/45/55/39/344455539.db2.gz	KJDIXMOHBOVAAO-UHFFFAOYSA-N	-1	1	198.193	2.097	20	0		AEADMM
CC(C)n1c(C(F)F)n[n-]c1=S	228204266	344559495	/nfs/dbraw/zinc/55/94/95/344559495.db2.gz	DKJSJUFXFINJFU-UHFFFAOYSA-N	-1	1	193.222	2.085	20	0		AEADMM
[NH3+][C@H](CF)c1ccc([O-])c(Cl)c1	238685089	344818929	/nfs/dbraw/zinc/81/89/29/344818929.db2.gz	CYTXSNGVNPSOQE-SSDOTTSWSA-N	-1	1	189.617	2.015	20	0		AEADMM
CC(C)C(C)(C)[N-]C(=O)C(F)(F)F	307198637	345883447	/nfs/dbraw/zinc/88/34/47/345883447.db2.gz	YCAYJAJJHLDLKK-UHFFFAOYSA-N	-1	1	197.200	2.100	20	0		AEADMM
CCCC(=O)Nc1ccc(F)cc1[O-]	336040195	346435029	/nfs/dbraw/zinc/43/50/29/346435029.db2.gz	MDTZLCQLLFFUKI-UHFFFAOYSA-N	-1	1	197.209	2.270	20	0		AEADMM
O=C(CC1CC1)c1ccc([O-])cc1	584603897	346722132	/nfs/dbraw/zinc/72/21/32/346722132.db2.gz	VQECTNKAXLGNNN-UHFFFAOYSA-N	-1	1	176.215	2.375	20	0		AEADMM
CCc1c(C)nc(C)c(C(=O)[O-])c1C	584883355	346751052	/nfs/dbraw/zinc/75/10/52/346751052.db2.gz	QWSBVKKMGMMEQX-UHFFFAOYSA-N	-1	1	193.246	2.267	20	0		AEADMM
CCc1c(C)[n-]n(CC(C)(C)C)c1=O	614185463	347068633	/nfs/dbraw/zinc/06/86/33/347068633.db2.gz	MSIGYBDDLDHSBC-VIFPVBQESA-N	-1	1	196.294	2.277	20	0		AEADMM
CCc1c(C)[n-]n(CC(C)(C)C)c1=O	614185462	347068850	/nfs/dbraw/zinc/06/88/50/347068850.db2.gz	MSIGYBDDLDHSBC-SECBINFHSA-N	-1	1	196.294	2.277	20	0		AEADMM
CCn1[n-]c2c(c1=O)CCCCCC2	634584673	347415513	/nfs/dbraw/zinc/41/55/13/347415513.db2.gz	JWSZGJIXIXKNHW-SECBINFHSA-N	-1	1	194.278	2.175	20	0		AEADMM
CCn1[n-]c2c(c1=O)CCCCCC2	634584674	347415769	/nfs/dbraw/zinc/41/57/69/347415769.db2.gz	JWSZGJIXIXKNHW-VIFPVBQESA-N	-1	1	194.278	2.175	20	0		AEADMM
CCCc1[n-]n(CC)c(=O)c1CC	634585058	347416479	/nfs/dbraw/zinc/41/64/79/347416479.db2.gz	VTLQCKRKDADLSV-MRVPVSSYSA-N	-1	1	182.267	2.031	20	0		AEADMM
CCCc1[n-]n(CC)c(=O)c1CC	634585059	347416759	/nfs/dbraw/zinc/41/67/59/347416759.db2.gz	VTLQCKRKDADLSV-QMMMGPOBSA-N	-1	1	182.267	2.031	20	0		AEADMM
Cc1[n-]n(CC2CCCC2)c(=O)c1C	634591634	347417219	/nfs/dbraw/zinc/41/72/19/347417219.db2.gz	JDOHTVRMVCZIJJ-MRVPVSSYSA-N	-1	1	194.278	2.031	20	0		AEADMM
Cc1[n-]n(CC2CCCC2)c(=O)c1C	634591635	347417276	/nfs/dbraw/zinc/41/72/76/347417276.db2.gz	JDOHTVRMVCZIJJ-QMMMGPOBSA-N	-1	1	194.278	2.031	20	0		AEADMM
CC(C)n1[n-]c2c(c1=O)C[C@H](C)CC2	634594961	347417695	/nfs/dbraw/zinc/41/76/95/347417695.db2.gz	MFHYSNQSFLLNOQ-RKDXNWHRSA-N	-1	1	194.278	2.029	20	0		AEADMM
CC(C)n1[n-]c2c(c1=O)C[C@H](C)CC2	634594958	347417980	/nfs/dbraw/zinc/41/79/80/347417980.db2.gz	MFHYSNQSFLLNOQ-BDAKNGLRSA-N	-1	1	194.278	2.029	20	0		AEADMM
CC(C)n1[n-]c2c(c1=O)C[C@@H](C)CC2	634594959	347418209	/nfs/dbraw/zinc/41/82/09/347418209.db2.gz	MFHYSNQSFLLNOQ-DTWKUNHWSA-N	-1	1	194.278	2.029	20	0		AEADMM
CCCc1[n-]n(C(C)C)c(=O)c1CC	634594920	347418250	/nfs/dbraw/zinc/41/82/50/347418250.db2.gz	KTHGMVIVTWGKKF-SECBINFHSA-N	-1	1	196.294	2.419	20	0		AEADMM
CCCn1[n-]c(C(C)C)c(CC)c1=O	634592522	347418298	/nfs/dbraw/zinc/41/82/98/347418298.db2.gz	MVKNKKQOHVBTOW-VIFPVBQESA-N	-1	1	196.294	2.277	20	0		AEADMM
CCCn1[n-]c(C(C)C)c(CC)c1=O	634592521	347418303	/nfs/dbraw/zinc/41/83/03/347418303.db2.gz	MVKNKKQOHVBTOW-SECBINFHSA-N	-1	1	196.294	2.277	20	0		AEADMM
CCCc1[n-]n(C(C)C)c(=O)c1CC	634594921	347418316	/nfs/dbraw/zinc/41/83/16/347418316.db2.gz	KTHGMVIVTWGKKF-VIFPVBQESA-N	-1	1	196.294	2.419	20	0		AEADMM
CC(C)n1[n-]c2c(c1=O)C[C@@H](C)CC2	634594960	347418340	/nfs/dbraw/zinc/41/83/40/347418340.db2.gz	MFHYSNQSFLLNOQ-IUCAKERBSA-N	-1	1	194.278	2.029	20	0		AEADMM
CCc1c(C(C)C)[n-]n(C2CC2)c1=O	634618518	347421775	/nfs/dbraw/zinc/42/17/75/347421775.db2.gz	UIVYYOULKDTOKK-VIFPVBQESA-N	-1	1	194.278	2.029	20	0		AEADMM
CCCc1[n-]n(C2CC2)c(=O)c1CC	634618675	347421934	/nfs/dbraw/zinc/42/19/34/347421934.db2.gz	ZUZDZHVGUZRCBD-VIFPVBQESA-N	-1	1	194.278	2.173	20	0		AEADMM
CCc1c(C(C)C)[n-]n(C2CC2)c1=O	634618517	347421962	/nfs/dbraw/zinc/42/19/62/347421962.db2.gz	UIVYYOULKDTOKK-SECBINFHSA-N	-1	1	194.278	2.029	20	0		AEADMM
CCCCCn1[n-]c(C)c(C)c1=O	634618995	347422589	/nfs/dbraw/zinc/42/25/89/347422589.db2.gz	LHKDLYUXSRUMJP-MRVPVSSYSA-N	-1	1	182.267	2.031	20	0		AEADMM
Cc1[n-]n(CCC(C)(C)C)c(=O)c1C	634621057	347423021	/nfs/dbraw/zinc/42/30/21/347423021.db2.gz	YNGOYIXVMNZHID-QMMMGPOBSA-N	-1	1	196.294	2.277	20	0		AEADMM
CCC(CC)Cn1[n-]c(C)c(C)c1=O	634622240	347422833	/nfs/dbraw/zinc/42/28/33/347422833.db2.gz	ZIAKZNGVLUHJIX-QMMMGPOBSA-N	-1	1	196.294	2.277	20	0		AEADMM
Cc1[n-]n(CCC(C)(C)C)c(=O)c1C	634621056	347422848	/nfs/dbraw/zinc/42/28/48/347422848.db2.gz	YNGOYIXVMNZHID-MRVPVSSYSA-N	-1	1	196.294	2.277	20	0		AEADMM
CCCCCn1[n-]c(C)c(C)c1=O	634618996	347423002	/nfs/dbraw/zinc/42/30/02/347423002.db2.gz	LHKDLYUXSRUMJP-QMMMGPOBSA-N	-1	1	182.267	2.031	20	0		AEADMM
CCC(CC)Cn1[n-]c(C)c(C)c1=O	634622239	347423053	/nfs/dbraw/zinc/42/30/53/347423053.db2.gz	ZIAKZNGVLUHJIX-MRVPVSSYSA-N	-1	1	196.294	2.277	20	0		AEADMM
CC[C@H](C)n1[n-]c2c(c1=O)CC[C@H]2C	634623721	347423566	/nfs/dbraw/zinc/42/35/66/347423566.db2.gz	NLZPRZQMVIXORU-VGMNWLOBSA-N	-1	1	194.278	2.029	20	0		AEADMM
CC[C@H](C)n1[n-]c2c(c1=O)CC[C@@H]2C	634623719	347423575	/nfs/dbraw/zinc/42/35/75/347423575.db2.gz	NLZPRZQMVIXORU-CIUDSAMLSA-N	-1	1	194.278	2.029	20	0		AEADMM
CC[C@H](C)n1[n-]c2c(c1=O)CC[C@@H]2C	634623722	347423702	/nfs/dbraw/zinc/42/37/02/347423702.db2.gz	NLZPRZQMVIXORU-XHNCKOQMSA-N	-1	1	194.278	2.029	20	0		AEADMM
CC[C@H](C)n1[n-]c2c(c1=O)CC[C@H]2C	634623720	347423743	/nfs/dbraw/zinc/42/37/43/347423743.db2.gz	NLZPRZQMVIXORU-HRDYMLBCSA-N	-1	1	194.278	2.029	20	0		AEADMM
[O-]c1cc(F)c(F)c2cccnc12	95884005	351674620	/nfs/dbraw/zinc/67/46/20/351674620.db2.gz	BALXJPBTJFUYEQ-UHFFFAOYSA-N	-1	1	181.141	2.219	20	0		AEADMM
[O-]c1cc2cccnc2cc1F	238725131	351824634	/nfs/dbraw/zinc/82/46/34/351824634.db2.gz	YPLIUEGYORBPNO-UHFFFAOYSA-N	-1	1	163.151	2.080	20	0		AEADMM
Cc1[n-]n([C@H](C)C(C)(C)C)c(=O)c1C	307346288	352005628	/nfs/dbraw/zinc/00/56/28/352005628.db2.gz	OTVQTJGFEFSLMU-IONNQARKSA-N	-1	1	196.294	2.275	20	0		AEADMM
Cc1[n-]n([C@H](C)C(C)(C)C)c(=O)c1C	307346289	352005717	/nfs/dbraw/zinc/00/57/17/352005717.db2.gz	OTVQTJGFEFSLMU-VXNVDRBHSA-N	-1	1	196.294	2.275	20	0		AEADMM
Cc1[n-]n([C@@H](C)C(C)(C)C)c(=O)c1C	307346286	352005730	/nfs/dbraw/zinc/00/57/30/352005730.db2.gz	OTVQTJGFEFSLMU-APPZFPTMSA-N	-1	1	196.294	2.275	20	0		AEADMM
Cc1[n-]n([C@@H](C)C(C)(C)C)c(=O)c1C	307346287	352005773	/nfs/dbraw/zinc/00/57/73/352005773.db2.gz	OTVQTJGFEFSLMU-CBAPKCEASA-N	-1	1	196.294	2.275	20	0		AEADMM
CC(C)C(=O)Nc1ccc(F)cc1[O-]	334453140	352071026	/nfs/dbraw/zinc/07/10/26/352071026.db2.gz	DARKWQZIEGHBQT-UHFFFAOYSA-N	-1	1	197.209	2.126	20	0		AEADMM
CCCC(=O)Nc1cccc(F)c1[O-]	530008101	352184048	/nfs/dbraw/zinc/18/40/48/352184048.db2.gz	YAESGVFSQHLKLO-UHFFFAOYSA-N	-1	1	197.209	2.270	20	0		AEADMM
CCC(=O)Nc1ccc([O-])c(Cl)c1	82888579	375372302	/nfs/dbraw/zinc/37/23/02/375372302.db2.gz	HELKIBQYFMFSRC-UHFFFAOYSA-N	-1	1	199.637	2.394	20	0		AEADMM
CCc1nc(=O)c2sc(C)cc2[n-]1	656490376	409438184	/nfs/dbraw/zinc/43/81/84/409438184.db2.gz	BFTFNRGODIWAOE-UHFFFAOYSA-N	-1	1	194.259	2.268	20	0		AEADMM
Cc1nc(=O)c2sc(C)cc2[n-]1	656491821	409438350	/nfs/dbraw/zinc/43/83/50/409438350.db2.gz	QPYOTAIUBRCGBA-UHFFFAOYSA-N	-1	1	180.232	2.014	20	0		AEADMM
Cc1[n-]n(C2CCCCC2)c(=O)c1C	104168939	409452215	/nfs/dbraw/zinc/45/22/15/409452215.db2.gz	QVJQHJXAJOCZOH-QMMMGPOBSA-N	-1	1	194.278	2.173	20	0		AEADMM
CCc1c(C)[n-]n(C(CC)CC)c1=O	104173136	409452255	/nfs/dbraw/zinc/45/22/55/409452255.db2.gz	RSMIOWGMBWDMLA-JTQLQIEISA-N	-1	1	196.294	2.419	20	0		AEADMM
CCC(CC)n1[n-]c(C)c(C)c1=O	104173117	409452276	/nfs/dbraw/zinc/45/22/76/409452276.db2.gz	MNLLOEJRZQAPIL-SSDOTTSWSA-N	-1	1	182.267	2.029	20	0		AEADMM
Cc1[n-]n(C2CCCCC2)c(=O)c1C	104168935	409452356	/nfs/dbraw/zinc/45/23/56/409452356.db2.gz	QVJQHJXAJOCZOH-MRVPVSSYSA-N	-1	1	194.278	2.173	20	0		AEADMM
CCc1c(C)[n-]n(C(CC)CC)c1=O	104173131	409452392	/nfs/dbraw/zinc/45/23/92/409452392.db2.gz	RSMIOWGMBWDMLA-SNVBAGLBSA-N	-1	1	196.294	2.419	20	0		AEADMM
CCc1c(C)[n-]n([C@H](C)CC)c1=O	104172122	409452462	/nfs/dbraw/zinc/45/24/62/409452462.db2.gz	LFXXYUMTTHHBHE-VXNVDRBHSA-N	-1	1	182.267	2.029	20	0		AEADMM
CCc1c(C)[n-]n([C@H](C)CC)c1=O	104172126	409452493	/nfs/dbraw/zinc/45/24/93/409452493.db2.gz	LFXXYUMTTHHBHE-APPZFPTMSA-N	-1	1	182.267	2.029	20	0		AEADMM
CCC(CC)n1[n-]c(C)c(C)c1=O	104173122	409452545	/nfs/dbraw/zinc/45/25/45/409452545.db2.gz	MNLLOEJRZQAPIL-ZETCQYMHSA-N	-1	1	182.267	2.029	20	0		AEADMM
CCc1c(C)[n-]n([C@@H](C)CC)c1=O	104172112	409452651	/nfs/dbraw/zinc/45/26/51/409452651.db2.gz	LFXXYUMTTHHBHE-IONNQARKSA-N	-1	1	182.267	2.029	20	0		AEADMM
CC[C@H](C)n1[n-]c2c(c1=O)CCCC2	104709134	409454713	/nfs/dbraw/zinc/45/47/13/409454713.db2.gz	ZOKHABONMAFRGF-IUCAKERBSA-N	-1	1	194.278	2.173	20	0		AEADMM
CC[C@@H](C)n1[n-]c2c(c1=O)CCCC2	104709131	409454770	/nfs/dbraw/zinc/45/47/70/409454770.db2.gz	ZOKHABONMAFRGF-BDAKNGLRSA-N	-1	1	194.278	2.173	20	0		AEADMM
CC[C@@H](C)n1[n-]c2c(c1=O)CCCC2	104709126	409455142	/nfs/dbraw/zinc/45/51/42/409455142.db2.gz	ZOKHABONMAFRGF-RKDXNWHRSA-N	-1	1	194.278	2.173	20	0		AEADMM
CC[C@H](C)n1[n-]c2c(c1=O)CCCC2	104709128	409455269	/nfs/dbraw/zinc/45/52/69/409455269.db2.gz	ZOKHABONMAFRGF-DTWKUNHWSA-N	-1	1	194.278	2.173	20	0		AEADMM
CCCCn1[n-]c(C)c(CC)c1=O	105775982	409456901	/nfs/dbraw/zinc/45/69/01/409456901.db2.gz	UQIVGBYMWSPPEL-VIFPVBQESA-N	-1	1	182.267	2.031	20	0		AEADMM
CCCCn1[n-]c(C)c(CC)c1=O	105775978	409457204	/nfs/dbraw/zinc/45/72/04/409457204.db2.gz	UQIVGBYMWSPPEL-SECBINFHSA-N	-1	1	182.267	2.031	20	0		AEADMM
CCc1c(C)[n-]n([C@@H](C)C2CC2)c1=O	108746261	409460758	/nfs/dbraw/zinc/46/07/58/409460758.db2.gz	NBWRLBYRKJJZSX-WPRPVWTQSA-N	-1	1	194.278	2.029	20	0		AEADMM
CCc1c(C)[n-]n([C@H](C)C2CC2)c1=O	108746263	409461020	/nfs/dbraw/zinc/46/10/20/409461020.db2.gz	NBWRLBYRKJJZSX-PSASIEDQSA-N	-1	1	194.278	2.029	20	0		AEADMM
CCc1c(C)[n-]n([C@H](C)C2CC2)c1=O	108746266	409461682	/nfs/dbraw/zinc/46/16/82/409461682.db2.gz	NBWRLBYRKJJZSX-SCZZXKLOSA-N	-1	1	194.278	2.029	20	0		AEADMM
CCc1c(C)[n-]n([C@@H](C)C2CC2)c1=O	108746257	409461926	/nfs/dbraw/zinc/46/19/26/409461926.db2.gz	NBWRLBYRKJJZSX-WCBMZHEXSA-N	-1	1	194.278	2.029	20	0		AEADMM
CC[C@H](C)Sc1ncc(C)c(=O)[n-]1	657261757	409464076	/nfs/dbraw/zinc/46/40/76/409464076.db2.gz	MAHUGCFDBHVNCA-ZETCQYMHSA-N	-1	1	198.291	2.381	20	0		AEADMM
CC[C@@H](C)Sc1ncc(C)c(=O)[n-]1	657261756	409464085	/nfs/dbraw/zinc/46/40/85/409464085.db2.gz	MAHUGCFDBHVNCA-SSDOTTSWSA-N	-1	1	198.291	2.381	20	0		AEADMM
Cc1cnc(SCC(C)C)[n-]c1=O	657261352	409464132	/nfs/dbraw/zinc/46/41/32/409464132.db2.gz	MJIUSLASFBCNGF-UHFFFAOYSA-N	-1	1	198.291	2.239	20	0		AEADMM
Cc1cnc(SC2CCC2)[n-]c1=O	657261713	409464560	/nfs/dbraw/zinc/46/45/60/409464560.db2.gz	AGQRXEANXIAUCI-UHFFFAOYSA-N	-1	1	196.275	2.135	20	0		AEADMM
CCC(CC)C[N-]C(=O)C(F)(F)F	122603652	573773854	/nfs/dbraw/zinc/77/38/54/573773854.db2.gz	OWLZKCMEHMKFBA-UHFFFAOYSA-N	-1	1	197.200	2.101	20	0		AEADMM
CC(C)C[C@H](C)[N-]C(=O)C(F)(F)F	81562254	573952353	/nfs/dbraw/zinc/95/23/53/573952353.db2.gz	PHDUKWJELRRLMF-LURJTMIESA-N	-1	1	197.200	2.100	20	0		AEADMM
CC(C)=CCC[N-]C(=O)C(F)(F)F	306428049	630105793	/nfs/dbraw/zinc/10/57/93/630105793.db2.gz	LTTRDNUCXNKRNE-UHFFFAOYSA-N	-1	1	195.184	2.021	20	0		AEADMM
CC(C)(C)C(=O)[N-]Oc1ccccc1	168670794	630853277	/nfs/dbraw/zinc/85/32/77/630853277.db2.gz	INAVTMYXDHVQLD-UHFFFAOYSA-N	-1	1	193.246	2.143	20	0		AEADMM
CCC(C)(C)C[N-]C(=O)C(F)(F)F	231270788	630886630	/nfs/dbraw/zinc/88/66/30/630886630.db2.gz	KBXMTIDJOZPHGY-UHFFFAOYSA-N	-1	1	197.200	2.101	20	0		AEADMM
Cc1cc(C)[n-]c(=NOCC(C)C)n1	766924285	630912669	/nfs/dbraw/zinc/91/26/69/630912669.db2.gz	RNQWPXQTHDMYME-UHFFFAOYSA-N	-1	1	195.266	2.093	20	0		AEADMM
Cc1cnc(C)c(=NOCC(C)C)[n-]1	1331912040	1224452621	/nfs/dbraw/zinc/45/26/21/1224452621.db2.gz	VIYHKGWDXQLLPO-UHFFFAOYSA-N	-1	1	195.266	2.093	20	0		AEADMM