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)OC(=O)c1ccccc1CSc1c(O)cc(-c2ccccc2)oc1=O	ZINC000005963062	204159636	/nfs/dbraw/zinc/15/96/36/204159636.db2.gz	OFYLNXRFGPWUMR-UHFFFAOYSA-N	0	1	396.464	4.870	1	0		GJAFMN
CN1CCN([C@@H]2C[C@H](c3ccc(F)cc3)c3ccc(C(F)(F)F)cc32)CC1	ZINC000022937845	204794041	/nfs/dbraw/zinc/79/40/41/204794041.db2.gz	RVTSEJPJOSUHFO-UYAOXDASSA-N	0	1	378.413	4.669	1	0		GJAFMN
CSc1nc(-c2ccnc(NC(=O)c3ccco3)c2)c(-c2ccc(F)cc2)[nH]1	ZINC000064512375	205189883	/nfs/dbraw/zinc/18/98/83/205189883.db2.gz	KBHJILJMALXJKR-UHFFFAOYSA-N	0	1	394.431	4.845	1	0		GJAFMN
O=C([O-])[C@@H]1CCC[N@H+]([C@H]2CC[C@@]3(C2)Cc2ccccc2Oc2ccccc23)C1	ZINC000064448811	205189961	/nfs/dbraw/zinc/18/99/61/205189961.db2.gz	IQNSUCJNGFOYPQ-IMWIBFENSA-N	0	1	377.484	4.622	1	0		GJAFMN
CC(C)C[C@@H]1c2c(O)c(C=O)c(O)c(C=O)c2O[C@]2(C)C=C[C@@H](C(C)C)C[C@H]12	ZINC000096903423	211351521	/nfs/dbraw/zinc/35/15/21/211351521.db2.gz	GCAXPYWXIWWHHT-UVJWIIJLSA-N	0	1	386.488	4.852	1	0	endogenous,in-man	GJAFMN
O=c1nc(-c2ccccc2)c2oc3ccc(Cl)cc3c2n1CCN1CCCC1	ZINC000096909998	211350461	/nfs/dbraw/zinc/35/04/61/211350461.db2.gz	DWOGOJFJJINHMH-UHFFFAOYSA-N	0	1	393.874	4.559	1	0		GJAFMN
CC(C)(C(=O)Nc1nccs1)[C@@H](c1ccccc1)c1ccc2cncn2c1	ZINC000096284228	211331319	/nfs/dbraw/zinc/33/13/19/211331319.db2.gz	HRCJUWZXKKZWJQ-SFHVURJKSA-N	0	1	376.485	4.588	1	0		GJAFMN
O=C(Nc1nccs1)c1cccc2nc(-c3cccc(C(F)(F)F)c3)[nH]c21	ZINC000095552313	211276495	/nfs/dbraw/zinc/27/64/95/211276495.db2.gz	BWJUPIMOAWVLFJ-UHFFFAOYSA-N	0	1	388.374	4.958	1	0		GJAFMN
O=C1COc2ccc(-c3nc(-c4ccc(F)cc4)[nH]c3-c3ccccc3)cc2N1	ZINC000072119946	211071725	/nfs/dbraw/zinc/07/17/25/211071725.db2.gz	DRELWHPZGZFAAN-UHFFFAOYSA-N	0	1	385.398	4.881	1	0		GJAFMN
CC(C)C[C@@H]1c2c(O)c(C=O)c(O)c(C=O)c2O[C@]2(C)C=C[C@@H](C(C)C)C[C@@H]12	ZINC000100772650	571816507	/nfs/dbraw/zinc/81/65/07/571816507.db2.gz	GCAXPYWXIWWHHT-HPIVIPLYSA-N	0	1	386.488	4.852	1	0	endogenous,in-man	GJAFMN
O[C@@]12CCCC[C@H]1[C@@H](c1ccc3c(c1)OCO3)N(Cc1ccccc1Cl)CC2	ZINC000013139799	210052733	/nfs/dbraw/zinc/05/27/33/210052733.db2.gz	DHAIHTADTTVAFV-CDNPAEQRSA-N	0	1	399.918	4.937	1	0		GJAFMN
COc1cc(CCC(=O)C=C(O)CCCCCCc2cccc(O)c2)ccc1O	ZINC000085627145	291141597	/nfs/dbraw/zinc/14/15/97/291141597.db2.gz	NHTQZTGSVAKKTK-UHFFFAOYSA-N	0	1	398.499	4.761	1	0	biogenic,in-vitro	GJAFMN
CN1CCN([C@H]2c3ccccc3C[C@@H]2Cc2ccc(Cl)cc2Cl)CC1	ZINC000082151857	205389103	/nfs/dbraw/zinc/38/91/03/205389103.db2.gz	PXCTTXCLRZRPBU-DYESRHJHSA-N	0	1	375.343	4.697	1	0		GJAFMN
CN1CCN([C@@H]2c3ccccc3C[C@H]2Cc2ccc(Cl)cc2Cl)CC1	ZINC000082151861	205390154	/nfs/dbraw/zinc/39/01/54/205390154.db2.gz	PXCTTXCLRZRPBU-UWJYYQICSA-N	0	1	375.343	4.697	1	0		GJAFMN
CCOC(=O)Nc1cc2nc(-c3ccco3)[nH]c2c(NC(=O)c2ccccc2)c1	ZINC000096928342	211353100	/nfs/dbraw/zinc/35/31/00/211353100.db2.gz	MQTSDICOFFOMGG-UHFFFAOYSA-N	0	1	390.399	4.644	1	0		GJAFMN
Cc1ccc(-c2csc(N3[NH2+]C4=C(C[C@H](C)CC4)[C@@]3([O-])C(F)(F)F)n2)cc1	ZINC000005274997	570661080	/nfs/dbraw/zinc/66/10/80/570661080.db2.gz	DTUQFRUTJMATAT-UVBSCNOISA-N	0	1	395.450	4.982	2	0		GJAFMN
CC(C)C[C@H]1C[C@@]2(C=C[C@@H](C(C)C)CC2)Oc2c(C=O)c(O)c(C=O)c(O)c21	ZINC000038723885	571754193	/nfs/dbraw/zinc/75/41/93/571754193.db2.gz	IGHWKBGONDMTMG-SYJLOODJSA-N	0	1	386.488	4.996	1	0	endogenous,in-man	GJAFMN
Cc1c(-c2ccc(Cl)cc2)[nH]c(=O)n1C1CCN(Cc2ccccc2)CC1	ZINC000000592271	209250018	/nfs/dbraw/zinc/25/00/18/209250018.db2.gz	ZCDDPEAAEDRNJF-UHFFFAOYSA-N	0	1	381.907	4.642	1	0		GJAFMN
CC(C)CC(=O)c1c(O)c(C=O)c(O)c2c1O[C@]1(C)[C@@H]3[C@H](CC[C@@H]1C2)C3(C)C	ZINC000029123125	204886981	/nfs/dbraw/zinc/88/69/81/204886981.db2.gz	BSWCSRYBQPWHPD-LALNIVBHSA-N	0	1	386.488	4.515	1	0		GJAFMN
COc1ccc(-c2nc(-c3ccc4c(c3)NC(=O)CO4)c(-c3ccccc3)[nH]2)cc1	ZINC000072119947	211070921	/nfs/dbraw/zinc/07/09/21/211070921.db2.gz	RIKKCENRRJIXJK-UHFFFAOYSA-N	0	1	397.434	4.750	1	0		GJAFMN
CN1CCN(c2ccc(-c3ccco3)cc2NC(=O)c2ccccc2Cl)CC1	ZINC000095587353	136182301	/nfs/dbraw/zinc/18/23/01/136182301.db2.gz	NXHDMDGEYLWCRN-UHFFFAOYSA-N	0	1	395.890	4.604	1	0		GJAFMN
O=S(=O)([N-]c1ccc2[nH]c3cc[nH+]cc3c2c1)c1cc(Cl)ccc1Cl	ZINC000064540012	222073008	/nfs/dbraw/zinc/07/30/08/222073008.db2.gz	GNBLNZSDDZEPRS-UHFFFAOYSA-N	0	1	392.267	4.824	1	0		GJAFMN
CCCC(=O)Nc1c2ccccc2ccc1C(O)(C(F)(F)F)C(F)(F)F	ZINC000013489786	210062902	/nfs/dbraw/zinc/06/29/02/210062902.db2.gz	SLPMCBMOZLHBFA-UHFFFAOYSA-N	0	1	379.300	4.891	1	0		GJAFMN
O=C1OC2(CCN(c3nc4cc(Cl)cc(Cl)c4[nH]3)CC2)c2ccccc21	ZINC000000595504	209250189	/nfs/dbraw/zinc/25/01/89/209250189.db2.gz	FSMWTPVKAMLPSN-UHFFFAOYSA-N	0	1	388.254	4.536	1	0		GJAFMN
C[C@H]1CN(Cc2nc3ncccc3n2C)CC[C@H]1c1ccc(C(F)(F)F)cc1	ZINC000071317946	205281411	/nfs/dbraw/zinc/28/14/11/205281411.db2.gz	IORJDNYKXIMYCK-WMLDXEAASA-N	0	1	388.437	4.613	1	0		GJAFMN
Cc1ccc(-c2csc(N3[NH2+]C4=C(C[C@H](C)CC4)[C@@]3([O-])C(F)(F)F)n2)cc1	ZINC000005274995	570661154	/nfs/dbraw/zinc/66/11/54/570661154.db2.gz	DTUQFRUTJMATAT-RVZJWNSFSA-N	0	1	395.450	4.982	2	0		GJAFMN
COc1cccc(-c2nc(-c3ccc([S@@](C)=O)cc3)[nH]c2-c2ccncc2)c1	ZINC000008536358	204278774	/nfs/dbraw/zinc/27/87/74/204278774.db2.gz	CDNNIVWLCHVDFI-NDEPHWFRSA-N	0	1	389.480	4.552	1	0		GJAFMN
CC(C)C[C@H]1C[C@]2(CC[C@@H]3C[C@H]2C3(C)C)Oc2c(C=O)c(O)c(C=O)c(O)c21	ZINC000029123161	560091364	/nfs/dbraw/zinc/09/13/64/560091364.db2.gz	SULUCYRQUAHFJK-QCZOJDQRSA-N	0	1	386.488	4.830	1	0	biogenic,in-vitro	GJAFMN
CCCC(=O)c1cnc2c(cccc2[C@@H](O)CN(C)C)c1Nc1ccccc1C	ZINC000013892057	210096505	/nfs/dbraw/zinc/09/65/05/210096505.db2.gz	CTBCVYGOBCNABJ-QFIPXVFZSA-N	0	1	391.515	4.865	1	0		GJAFMN
COc1ccc(N(C(=O)c2ccc(Cl)cc2)C2=C[C@@H]3CC[C@H](C2)N3C)cc1	ZINC000013154734	210053964	/nfs/dbraw/zinc/05/39/64/210053964.db2.gz	WANGWYYURVCAGD-RBUKOAKNSA-N	0	1	382.891	4.746	1	0		GJAFMN
CC(C)C[C@@H]1C[C@]2(CC[C@@H]3C[C@H]2C3(C)C)Oc2c(C=O)c(O)c(C=O)c(O)c21	ZINC000004098454	291140301	/nfs/dbraw/zinc/14/03/01/291140301.db2.gz	SULUCYRQUAHFJK-XDQJAAQESA-N	0	1	386.488	4.830	1	0	biogenic,in-vitro	GJAFMN
Cc1nc(-c2n[nH]c(NC(=O)c3ccccc3Cl)c2Br)cs1	ZINC000028712027	204879806	/nfs/dbraw/zinc/87/98/06/204879806.db2.gz	JHEXJESEDYTEIN-UHFFFAOYSA-N	0	1	397.685	4.510	1	0		GJAFMN
Cc1c2c(nn1C(=O)CN1c3ccccc3Sc3ccccc31)CCCC2=O	ZINC000095577322	136182226	/nfs/dbraw/zinc/18/22/26/136182226.db2.gz	LKEHNXWRUULWAY-UHFFFAOYSA-N	0	1	389.480	4.654	1	0		GJAFMN
CC(C)C[C@@H]1c2c(O)c(C=O)c(O)c(C=O)c2O[C@]2(C)C=C[C@H](C(C)C)C[C@@H]12	ZINC000015210017	574413855	/nfs/dbraw/zinc/41/38/55/574413855.db2.gz	GCAXPYWXIWWHHT-HROWZVSTSA-N	0	1	386.488	4.852	1	0	endogenous,in-man	GJAFMN
Cc1c(-c2ccccc2Cl)[nH]c(=O)n1C1CCN(Cc2ccccc2)CC1	ZINC000013799202	210092491	/nfs/dbraw/zinc/09/24/91/210092491.db2.gz	BQYLCESBRUFPJL-UHFFFAOYSA-N	0	1	381.907	4.642	1	0		GJAFMN
COc1ccccc1N1CCN(Cc2ccccc2-c2ccccc2F)CC1	ZINC000096910025	136187738	/nfs/dbraw/zinc/18/77/38/136187738.db2.gz	SQRSNRRQWFPEGF-UHFFFAOYSA-N	0	1	376.475	4.824	1	0		GJAFMN
COc1ccccc1CNCc1c(-c2ccccc2)c2ccccc2c(=O)n1C	ZINC000013742631	210087781	/nfs/dbraw/zinc/08/77/81/210087781.db2.gz	UXKKAOOCOPLVSF-UHFFFAOYSA-N	0	1	384.479	4.504	1	0		GJAFMN
CCCN(CCC)c1cc(C)nc2c(-c3c(C)cc(N(C)C)nc3C)c(C)nn21	ZINC000013583114	210070394	/nfs/dbraw/zinc/07/03/94/210070394.db2.gz	VSXXJLQNCKYOBZ-UHFFFAOYSA-N	0	1	394.567	4.717	1	0		GJAFMN
COc1cc(-c2c(=O)[nH][nH]c2-c2ccc3ccccc3c2)cc(OC)c1OC	ZINC000049113162	205126390	/nfs/dbraw/zinc/12/63/90/205126390.db2.gz	XBYPUXHHORJEPO-UHFFFAOYSA-N	0	1	376.412	4.628	1	0		GJAFMN
O=C([O-])[C@@]1(F)CCC[N@H+]([C@@H]2CC[C@@]3(C2)Cc2ccccc2Cc2ccccc23)C1	ZINC000064454115	205189988	/nfs/dbraw/zinc/18/99/88/205189988.db2.gz	UOSUQZZICNGJPM-IEZKXTBUSA-N	0	1	393.502	4.513	1	0		GJAFMN
CCCCCN1CCc2cc(OC)c(OC)c3c2[C@@H]1Cc1cc2c(cc1-3)OCO2	ZINC000072118644	205304241	/nfs/dbraw/zinc/30/42/41/205304241.db2.gz	QOTGAHJALZMGCE-SFHVURJKSA-N	0	1	395.499	4.745	1	0		GJAFMN
Cc1cc(/C=C/c2cccc(C(=O)[O-])c2)cc(Cl)c1OC[C@@H]1CCC[N@@H+]1C	ZINC000084733672	205399351	/nfs/dbraw/zinc/39/93/51/205399351.db2.gz	CHRCXLGMYBNLOH-SGQUHAKNSA-N	0	1	385.891	4.990	1	0		GJAFMN
C[C@@H]1CN(Cc2nc3ncccc3n2C)CC[C@@H]1c1ccc(C(F)(F)F)cc1	ZINC000071297078	211043552	/nfs/dbraw/zinc/04/35/52/211043552.db2.gz	IORJDNYKXIMYCK-PBHICJAKSA-N	0	1	388.437	4.613	1	0		GJAFMN
Cc1ccc(-c2csc(N3[NH2+]C4=C(C[C@H](C)CC4)[C@]3([O-])C(F)(F)F)n2)cc1	ZINC000005274996	570661137	/nfs/dbraw/zinc/66/11/37/570661137.db2.gz	DTUQFRUTJMATAT-DFHBCGBQSA-N	0	1	395.450	4.982	2	0		GJAFMN
O=C([O-])[C@H]1CC[N@@H+](CCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1	ZINC000013729539	210084268	/nfs/dbraw/zinc/08/42/68/210084268.db2.gz	BMYRULZQEMQUJT-INIZCTEOSA-N	0	1	394.298	4.506	1	0		GJAFMN
C[S@](=O)c1ccccc1-c1nc(-c2ccncc2)c(-c2ccc(F)cc2)[nH]1	ZINC000008536378	204279877	/nfs/dbraw/zinc/27/98/77/204279877.db2.gz	ITRSTUNWYQNBEQ-HHHXNRCGSA-N	0	1	377.444	4.682	1	0		GJAFMN
COc1cccc(-c2nc(-c3ccc([S@](C)=O)cc3)[nH]c2-c2ccncc2)c1	ZINC000008536359	204279304	/nfs/dbraw/zinc/27/93/04/204279304.db2.gz	CDNNIVWLCHVDFI-MUUNZHRXSA-N	0	1	389.480	4.552	1	0		GJAFMN
Cc1ccc(CN2CCCC[C@@H](NC(=O)c3cc4ccccc4s3)C2)cc1	ZINC000045191736	205092724	/nfs/dbraw/zinc/09/27/24/205092724.db2.gz	YRUAOVIMBLMSBU-HXUWFJFHSA-N	0	1	378.541	4.994	1	0		GJAFMN
Cc1ccc2cc(CC3CCN(C(=O)c4cccc5c[nH]nc54)CC3)ccc2n1	ZINC000049055770	205125257	/nfs/dbraw/zinc/12/52/57/205125257.db2.gz	AQTFMHORBULSPB-UHFFFAOYSA-N	0	1	384.483	4.514	1	0		GJAFMN
CCCCc1cc(OC)c(C(=O)Nc2cccc3c2CCN(C)C3)cc1Cl	ZINC000084672580	205396941	/nfs/dbraw/zinc/39/69/41/205396941.db2.gz	UHOAXXQZRASKGU-UHFFFAOYSA-N	0	1	386.923	4.931	1	0		GJAFMN
CC(C)(C(=O)Nc1nccs1)[C@H](c1ccccc1)c1ccc2cncn2c1	ZINC000096284229	211331338	/nfs/dbraw/zinc/33/13/38/211331338.db2.gz	HRCJUWZXKKZWJQ-GOSISDBHSA-N	0	1	376.485	4.588	1	0		GJAFMN
O=c1cc(-c2ccccc2)oc2c1c(O)cc(N1CCOCC1)c2-c1ccccc1	ZINC000101571466	136189721	/nfs/dbraw/zinc/18/97/21/136189721.db2.gz	CXILKGKCFULRQK-UHFFFAOYSA-N	0	1	399.446	4.669	1	0		GJAFMN
CC(=O)C[C@@H]1c2cc(Cl)ccc2N=C(n2ccnc2)N1c1ccc(F)cc1	ZINC000103176613	136190823	/nfs/dbraw/zinc/19/08/23/136190823.db2.gz	UGDZBAPTZPIENE-LJQANCHMSA-N	0	1	382.826	4.752	1	0		GJAFMN
CC(C)C[C@@H]1C[C@]2(CC[C@@]3(C(C)C)C[C@H]32)Oc2c(C=O)c(O)c(C=O)c(O)c21	ZINC000015210025	574413859	/nfs/dbraw/zinc/41/38/59/574413859.db2.gz	DRQVGVASTZKOLP-XMSXUTLMSA-N	0	1	386.488	4.830	1	0	endogenous,in-man	GJAFMN
O=C(N[C@H]1CCCN2c3cc(Cl)ccc3Cc3ccccc3[C@H]12)C(F)(F)F	ZINC000029037483	581101399	/nfs/dbraw/zinc/10/13/99/581101399.db2.gz	HAXRSFLRCIBMMN-FUHWJXTLSA-N	0	1	394.824	4.633	1	0		GJAFMN
COc1cc(CCC(=O)C=C(O)CCC[C@H](C)Cc2ccc(O)cc2)ccc1O	ZINC000085627207	291141588	/nfs/dbraw/zinc/14/15/88/291141588.db2.gz	RDJBNEQWJDHPKS-KRWDZBQOSA-N	0	1	398.499	4.616	1	0	biogenic,in-vitro	GJAFMN
C[S@@](=O)c1ccccc1-c1nc(-c2ccncc2)c(-c2ccc(F)cc2)[nH]1	ZINC000008536377	204278958	/nfs/dbraw/zinc/27/89/58/204278958.db2.gz	ITRSTUNWYQNBEQ-MHZLTWQESA-N	0	1	377.444	4.682	1	0		GJAFMN
Cc1nnc([C@@H](Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)o1	ZINC000095602088	211282841	/nfs/dbraw/zinc/28/28/41/211282841.db2.gz	OAJMPDYBXZJAMJ-LJQANCHMSA-N	0	1	394.906	4.686	1	0		GJAFMN
c1[nH]c([C@H]2Cc3c4ccccc4[nH]c3[C@@H](C3CCOCC3)N2)nc1-c1ccccc1	ZINC000084687820	211173723	/nfs/dbraw/zinc/17/37/23/211173723.db2.gz	WTEHMPUGVAOZBF-FYYLOGMGSA-N	0	1	398.510	4.913	1	0		GJAFMN
CN1CCN([C@@H]2c3ccccc3C[C@@H]2Cc2ccc(Cl)cc2Cl)CC1	ZINC000082151854	211163471	/nfs/dbraw/zinc/16/34/71/211163471.db2.gz	PXCTTXCLRZRPBU-UTKZUKDTSA-N	0	1	375.343	4.697	1	0		GJAFMN
CC(C)C[C@@H]1C[C@]2(C=C[C@@H](C(C)C)CC2)Oc2c(C=O)c(O)c(C=O)c(O)c21	ZINC000038723880	571754178	/nfs/dbraw/zinc/75/41/78/571754178.db2.gz	IGHWKBGONDMTMG-CKNGIIGNSA-N	0	1	386.488	4.996	1	0	endogenous,in-man	GJAFMN
Oc1c(-c2nnc(Cc3ccc(F)cc3)o2)nc(-c2ccccc2)c2cccnc12	ZINC000040864442	205073601	/nfs/dbraw/zinc/07/36/01/205073601.db2.gz	WAVJGSJSVSZKKY-UHFFFAOYSA-N	0	1	398.397	4.782	1	0		GJAFMN
CN1CCN(c2cccc(-c3c(-c4ccc(F)cc4)nc4ccccn43)c2)CC1	ZINC000096927582	136187794	/nfs/dbraw/zinc/18/77/94/136187794.db2.gz	QHIXKXWTPNWSEV-UHFFFAOYSA-N	0	1	386.474	4.559	1	0		GJAFMN
CC(=O)C[C@H]1c2cc(Cl)ccc2N=C(n2ccnc2)N1c1ccc(F)cc1	ZINC000103176616	136190773	/nfs/dbraw/zinc/19/07/73/136190773.db2.gz	UGDZBAPTZPIENE-IBGZPJMESA-N	0	1	382.826	4.752	1	0		GJAFMN
CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC[C@@H]3CCCO3)c2)[nH]1	ZINC000040935456	581098377	/nfs/dbraw/zinc/09/83/77/581098377.db2.gz	FTURNLLJKXQXEL-INIZCTEOSA-N	0	1	384.480	4.591	1	0		GJAFMN
CC(C)(C)c1ccc(CNC(=O)[C@H]2Cc3c4ccccc4sc3CN2)cc1	ZINC000013833826	210094062	/nfs/dbraw/zinc/09/40/62/210094062.db2.gz	MMXGWYCPTJFKFP-LJQANCHMSA-N	0	1	378.541	4.530	1	0		GJAFMN
Cc1c(-c2cccc(Cl)c2)[nH]c(=O)n1C1CCN(Cc2ccccc2)CC1	ZINC000013799200	210092635	/nfs/dbraw/zinc/09/26/35/210092635.db2.gz	UUTGTTDZMUFZGA-UHFFFAOYSA-N	0	1	381.907	4.642	1	0		GJAFMN
COc1c(Cl)c([O-])c2c(=O)c(-c3ccc(O)c(Cl)c3)coc2c1Cl	ZINC000013451751	291141215	/nfs/dbraw/zinc/14/12/15/291141215.db2.gz	REXBVZLBTQFFQZ-UHFFFAOYSA-N	0	1	387.602	4.840	1	0	biogenic,in-vitro	GJAFMN
COc1ccccc1-c1ccccc1CN1CCN(c2ccccc2OC)CC1	ZINC000096910030	136187874	/nfs/dbraw/zinc/18/78/74/136187874.db2.gz	IBLPNRSWLGBKOD-UHFFFAOYSA-N	0	1	388.511	4.693	1	0		GJAFMN
CC(C)n1cc2c3c1cccc3[C@@H]1C[C@H](C(=O)NC3CCCCC3)C[N@@H+](C)[C@H]1C2	ZINC000000596912	560178360	/nfs/dbraw/zinc/17/83/60/560178360.db2.gz	KEMOOQHMCGCZKH-HARLFGEKSA-N	0	1	393.575	4.631	1	0	in-vitro	GJAFMN
C/C(=C\COc1cc(O)c(C(=O)c2ccccc2)c(O)c1)CCCC(C)(C)O	ZINC000014775930	291139492	/nfs/dbraw/zinc/13/94/92/291139492.db2.gz	SZWIKNYZJWNAEK-LFIBNONCSA-N	0	1	384.472	4.595	1	0	biogenic,in-vitro	GJAFMN
COc1ccccc1-c1nc(-c2ccc([S@@](C)=O)cc2)[nH]c1-c1ccncc1	ZINC000038143320	205036092	/nfs/dbraw/zinc/03/60/92/205036092.db2.gz	ROAOFVSYNRSELZ-NDEPHWFRSA-N	0	1	389.480	4.552	1	0		GJAFMN
O=C([O-])C1=CCC[N@H+]([C@@H]2CC[C@@]3(C2)Cc2ccccc2Oc2ccccc23)C1	ZINC000064448047	205189761	/nfs/dbraw/zinc/18/97/61/205189761.db2.gz	DADRXTGBZRBZMD-DVECYGJZSA-N	0	1	375.468	4.542	1	0		GJAFMN
CCCCCN1CCc2cc(OC)c(OC)c3c2[C@H]1Cc1cc2c(cc1-3)OCO2	ZINC000072118645	205304517	/nfs/dbraw/zinc/30/45/17/205304517.db2.gz	QOTGAHJALZMGCE-GOSISDBHSA-N	0	1	395.499	4.745	1	0		GJAFMN
CC1(C)CN(Cc2ccc(Oc3ccc(C(N)=O)cn3)cc2)[C@H]1c1ccccc1	ZINC000073165480	205355080	/nfs/dbraw/zinc/35/50/80/205355080.db2.gz	SANDEZFLUQQASO-QFIPXVFZSA-N	0	1	387.483	4.556	1	0		GJAFMN
CCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc2nc(N)nc(N)c2c1C	ZINC000169344375	211637678	/nfs/dbraw/zinc/63/76/78/211637678.db2.gz	XYVBYUAJUGOINA-UHFFFAOYSA-N	0	1	390.318	4.826	1	0		GJAFMN
O=C(Nc1ccc(O[C@@H]2CCN(Cc3ccccc3)C2)c(Cl)c1)c1ccco1	ZINC000045191887	205092169	/nfs/dbraw/zinc/09/21/69/205092169.db2.gz	AHAVAJDJFWWXGG-GOSISDBHSA-N	0	1	396.874	4.839	1	0		GJAFMN
CC(C)C[C@H]1C[C@@]2(CC[C@@]3(C(C)C)C[C@H]32)Oc2c(C=O)c(O)c(C=O)c(O)c21	ZINC000015210023	291140315	/nfs/dbraw/zinc/14/03/15/291140315.db2.gz	DRQVGVASTZKOLP-LLQVLPNTSA-N	0	1	386.488	4.830	1	0	biogenic,in-vitro	GJAFMN
O[C@@H]1/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)N2CCC1CC2	ZINC000028826453	204881561	/nfs/dbraw/zinc/88/15/61/204881561.db2.gz	KXKPQIMDGXZTDO-UWYGHVLSSA-N	0	1	378.903	4.770	1	0		GJAFMN
CCC(=O)c1ccc2c(c1)/C(=C\CCN1CCN(C)CC1)c1ccccc1S2	ZINC000040822503	205073062	/nfs/dbraw/zinc/07/30/62/205073062.db2.gz	LXFOPGHCHCQORP-UWVJOHFNSA-N	0	1	392.568	4.813	1	0		GJAFMN
CC(C)NC(=O)[C@@]1(C)CCCCN1Cc1ccc(OCc2ccccc2)cc1	ZINC000061908190	205184520	/nfs/dbraw/zinc/18/45/20/205184520.db2.gz	LEYWHNPBRHZSND-XMMPIXPASA-N	0	1	380.532	4.535	3	0		GJAFMN
c1coc(-c2nc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)co2)c1	ZINC000072102390	205303899	/nfs/dbraw/zinc/30/38/99/205303899.db2.gz	MTCLKHQTJXJHAF-UHFFFAOYSA-N	0	1	399.494	4.842	1	0		GJAFMN
C=C1N=C(C)C(C(=O)OCC)[C@H](c2ccccc2C(F)(F)F)C1C(=O)OCC	ZINC000019597062	210274199	/nfs/dbraw/zinc/27/41/99/210274199.db2.gz	YECRXQZPHHSYTL-PQMNFKMDSA-N	0	1	397.393	4.907	1	0		GJAFMN
O[C@H](c1ccccc1)[C@H](c1ccccc1)N1CCN(c2ccccc2Cl)CC1	ZINC000169334367	136197092	/nfs/dbraw/zinc/19/70/92/136197092.db2.gz	DXCJVDYXSFRAPR-BJKOFHAPSA-N	0	1	392.930	4.937	1	0		GJAFMN
O[C@@H](c1ccccc1)[C@@H](c1ccccc1)N1CCN(c2ccccc2Cl)CC1	ZINC000169334361	136197212	/nfs/dbraw/zinc/19/72/12/136197212.db2.gz	DXCJVDYXSFRAPR-RPWUZVMVSA-N	0	1	392.930	4.937	1	0		GJAFMN
CC(C)C[C@@H]1C[C@]2(C=C[C@H](C(C)C)CC2)Oc2c(C=O)c(O)c(C=O)c(O)c21	ZINC000015210040	574413873	/nfs/dbraw/zinc/41/38/73/574413873.db2.gz	IGHWKBGONDMTMG-NXHTTZLHSA-N	0	1	386.488	4.996	1	0	endogenous,in-man	GJAFMN
O=C(c1ccccc1)c1cccc(-c2c(O)[nH]c3cc(Cl)ccc3c2=O)c1	ZINC000013775717	210090716	/nfs/dbraw/zinc/09/07/16/210090716.db2.gz	MTQNMNSMPBPUBB-UHFFFAOYSA-N	0	1	375.811	4.785	1	0		GJAFMN
COc1ccc2c(nc(Nc3c(C)cccc3Cl)c3cnc(C)n32)c1OC	ZINC000013441506	210061798	/nfs/dbraw/zinc/06/17/98/210061798.db2.gz	CFFRHGGTSWYEOG-UHFFFAOYSA-N	0	1	382.851	4.914	1	0		GJAFMN
CCC[C@H](CC(=O)CC(=O)CCc1ccc(O)c(OC)c1)c1cccc(O)c1	ZINC000085627217	291140811	/nfs/dbraw/zinc/14/08/11/291140811.db2.gz	DCSQXKRCOFCMJX-QGZVFWFLSA-N	0	1	384.472	4.541	1	0	biogenic,in-vitro	GJAFMN
CCC[C@H](CC(O)=CC(=O)CCc1ccc(O)c(OC)c1)c1cccc(O)c1	ZINC000085627217	291140814	/nfs/dbraw/zinc/14/08/14/291140814.db2.gz	DCSQXKRCOFCMJX-QGZVFWFLSA-N	0	1	384.472	4.541	1	0	biogenic,in-vitro	GJAFMN
CC(C)CC(=O)c1c(O)c(C=O)c(O)c2c1O[C@]1(C)[C@@H]3C[C@H](C[C@@H]1C2)C3(C)C	ZINC000061704740	209212479	/nfs/dbraw/zinc/21/24/79/209212479.db2.gz	SFBXDLHLJDQOFR-UTNBYVNNSA-N	0	1	386.488	4.515	3	0		GJAFMN
COc1ccc(C(SC[C@H](N)C(C)=O)(c2ccccc2)c2ccccc2)cc1	ZINC000082149217	205388861	/nfs/dbraw/zinc/38/88/61/205388861.db2.gz	SBNALJUBCMIKIB-QHCPKHFHSA-N	0	1	391.536	4.637	1	0		GJAFMN
CC(C)c1ccc(-c2[nH][nH]c(=O)c2Cc2c(O)ccc3nc(Cl)ccc32)cc1	ZINC000169311780	211635040	/nfs/dbraw/zinc/63/50/40/211635040.db2.gz	DMUIWZKIWJJMAS-UHFFFAOYSA-N	0	1	393.874	4.991	1	0		GJAFMN
C=C1N=C(C)C(C(=O)OCC)[C@@H](c2cccc(Cl)c2Cl)C1C(=O)OC	ZINC000100369812	211387143	/nfs/dbraw/zinc/38/71/43/211387143.db2.gz	KGTDEFNGEJUMEB-XOAFGZPJSA-N	0	1	384.259	4.805	3	0	investigational	GJAFMN
Nc1[nH+]cnc2[n-]c(C(=O)c3ccccc3)c(-c3c(Cl)cccc3Cl)c21	ZINC000096921766	211351398	/nfs/dbraw/zinc/35/13/98/211351398.db2.gz	GWSWWBPVINXTDG-UHFFFAOYSA-N	0	1	383.238	4.745	1	0		GJAFMN
CC(C)CC(=O)c1c(O)c(C=O)c(O)c2c1O[C@]1(CC2)[C@@H]2CC[C@@H](C2)C1(C)C	ZINC000072110027	211070054	/nfs/dbraw/zinc/07/00/54/211070054.db2.gz	NVTHBMBKWNPWOT-QUVIJQCPSA-N	0	1	386.488	4.659	1	0		GJAFMN
C[C@H]1C[N@@H+](CCc2cccs2)CC[C@@H]1N(C(=O)c1ccco1)c1ccccc1	ZINC000026741363	207317982	/nfs/dbraw/zinc/31/79/82/207317982.db2.gz	BLTSMIPUZBPCHW-RXVVDRJESA-N	0	1	394.540	4.941	1	0		GJAFMN
C=C1N=C(C)C(C(=O)OC)[C@@H](c2cccc(C(F)(F)F)c2)C1C(=O)OCC	ZINC000029331210	207359970	/nfs/dbraw/zinc/35/99/70/207359970.db2.gz	HPYMHLMSHGPKHX-YWJBVVMDSA-N	0	1	383.366	4.517	1	0		GJAFMN
c1ccc(-c2nnc(-c3ccccn3)nc2Nc2nc3ccccc3s2)cc1	ZINC000095568752	208234212	/nfs/dbraw/zinc/23/42/12/208234212.db2.gz	UNYRFQAMYGRRMV-UHFFFAOYSA-N	0	1	382.452	4.954	1	0		GJAFMN
Oc1ccc([C@H]2C[C@@H]2CN2CCN(c3ccc(Cl)cc3Cl)CC2)cc1	ZINC000013814483	221290551	/nfs/dbraw/zinc/29/05/51/221290551.db2.gz	IUVVVNCAVCDQQI-CRAIPNDOSA-N	0	1	377.315	4.625	1	0		GJAFMN
O[C@@H](c1ccccc1)[C@H](c1ccccc1)N1CCN(c2ccccc2Cl)CC1	ZINC000169334364	136197134	/nfs/dbraw/zinc/19/71/34/136197134.db2.gz	DXCJVDYXSFRAPR-ZEQRLZLVSA-N	0	1	392.930	4.937	1	0		GJAFMN
CC(C)(C)c1cc(I)c2c(c1)CNC1(CCCCC1)O2	ZINC000027646243	221656423	/nfs/dbraw/zinc/65/64/23/221656423.db2.gz	OEVPCYUKEFEDCY-UHFFFAOYSA-N	0	1	385.289	4.731	1	0		GJAFMN
c1[nH]c([C@H]2Cc3c4ccccc4[nH]c3[C@H](C3CCOCC3)N2)nc1-c1ccccc1	ZINC000084687821	208095030	/nfs/dbraw/zinc/09/50/30/208095030.db2.gz	WTEHMPUGVAOZBF-GGAORHGYSA-N	0	1	398.510	4.913	1	0		GJAFMN
Cc1cccc(-c2[nH]c(-c3ccc([S@@](C)=O)cc3)nc2C2=CCOCC2)c1	ZINC000096923869	208329765	/nfs/dbraw/zinc/32/97/65/208329765.db2.gz	YICIDIWXXPLPQY-MHZLTWQESA-N	0	1	378.497	4.593	1	0		GJAFMN
CN(C(=O)Nc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1	ZINC000013682598	221280659	/nfs/dbraw/zinc/28/06/59/221280659.db2.gz	LJIZFIAZYOJJED-UHFFFAOYSA-N	0	1	392.299	4.667	1	0		GJAFMN
C[C@@H]1CN(Cc2cnc[nH]2)c2ccccc2CN1C(=O)c1cccc2ccccc21	ZINC000013813345	221290596	/nfs/dbraw/zinc/29/05/96/221290596.db2.gz	XTZAHDKEADCAKH-GOSISDBHSA-N	0	1	396.494	4.614	1	0		GJAFMN
CC(C)CC(=O)c1c(O)c(C=O)c(O)c2c1O[C@]1(C)C[C@@H]3[C@H](C[C@@H]1C2)C3(C)C	ZINC000072110420	222207258	/nfs/dbraw/zinc/20/72/58/222207258.db2.gz	YDMCFIIVNFJBDN-XGIRSQJWSA-N	0	1	386.488	4.515	1	0		GJAFMN
CC(C)C[C@H]1C[C@]2(C=C[C@@H](C(C)C)CC2)Oc2c(C=O)c(O)c(C=O)c(O)c21	ZINC000038723882	571754137	/nfs/dbraw/zinc/75/41/37/571754137.db2.gz	IGHWKBGONDMTMG-VBURHUQHSA-N	0	1	386.488	4.996	1	0	endogenous,in-man	GJAFMN
CC(C)C[C@@H]1C[C@]2(CC[C@]3(C(C)C)C[C@@H]32)Oc2c(C=O)c(O)c(C=O)c(O)c21	ZINC000033831135	574414108	/nfs/dbraw/zinc/41/41/08/574414108.db2.gz	DRQVGVASTZKOLP-HRULMYSOSA-N	0	1	386.488	4.830	1	0	endogenous,in-man	GJAFMN
COCCOc1cc2nccc(Nc3cc(O)c(Cl)cc3F)c2cc1OC	ZINC000003834194	581096634	/nfs/dbraw/zinc/09/66/34/581096634.db2.gz	QGRWLEOULVUBBC-UHFFFAOYSA-N	0	1	392.814	4.510	1	0		GJAFMN
CC(C)[NH2+]Cc1ccc(-c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2)cc1	ZINC000084731371	208098527	/nfs/dbraw/zinc/09/85/27/208098527.db2.gz	RUOIAQLQEDKZEW-UHFFFAOYSA-N	0	1	398.503	4.792	1	0		GJAFMN
CCCCCCOc1cc(O)c2c(=O)cc(-c3ccc4c(c3)OCCO4)oc2c1	ZINC000096273314	208301321	/nfs/dbraw/zinc/30/13/21/208301321.db2.gz	DYKMXTWELNAWLX-UHFFFAOYSA-N	0	1	396.439	4.896	1	0		GJAFMN
Fc1ccc(-c2[nH]c(-c3c(F)c(F)nc(F)c3F)nc2-c2ccncc2)cc1	ZINC000013444990	221268285	/nfs/dbraw/zinc/26/82/85/221268285.db2.gz	YXKXKUHMIZHMLM-UHFFFAOYSA-N	0	1	388.299	4.896	1	0		GJAFMN
C[C@H]1CN(Cc2cnc[nH]2)c2ccccc2CN1C(=O)c1cccc2ccccc21	ZINC000013813348	221290221	/nfs/dbraw/zinc/29/02/21/221290221.db2.gz	XTZAHDKEADCAKH-SFHVURJKSA-N	0	1	396.494	4.614	1	0		GJAFMN
O=C1Nc2ccccc2[C@H](c2ccccc2)N1C1CCN(Cc2ccccn2)CC1	ZINC000028569242	207344928	/nfs/dbraw/zinc/34/49/28/207344928.db2.gz	GUPAQFCUNHRGSI-DEOSSOPVSA-N	0	1	398.510	4.683	1	0		GJAFMN
COc1ccccc1N1CCN(Cc2cccn2-c2cccc3ccccc32)CC1	ZINC000028118384	207335349	/nfs/dbraw/zinc/33/53/49/207335349.db2.gz	UEGZKGRTGHXQFF-UHFFFAOYSA-N	0	1	397.522	4.961	1	0		GJAFMN
O[C@H]1/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)N2CCC1CC2	ZINC000028826452	207349014	/nfs/dbraw/zinc/34/90/14/207349014.db2.gz	KXKPQIMDGXZTDO-ZWULCIMOSA-N	0	1	378.903	4.770	1	0		GJAFMN
O=C1[C@H](Cc2ccccc2)NC/C=C/C[C@@H](c2ccco2)N1Cc1ccccc1	ZINC000061949612	222064369	/nfs/dbraw/zinc/06/43/69/222064369.db2.gz	FEOKNKSGMNNDFL-NNPCULKXSA-N	0	1	386.495	4.510	1	0		GJAFMN
O=C(NC12CC3CC(CC(C3)C1)C2)c1c[nH]c2c(-c3ccccc3)cccc2c1=O	ZINC000072107443	222205328	/nfs/dbraw/zinc/20/53/28/222205328.db2.gz	KLLYZIMCEWAWBM-UHFFFAOYSA-N	0	1	398.506	4.894	1	0		GJAFMN
CC(C)C[C@@H]1C[C@@]2(C=C[C@H](C(C)C)CC2)Oc2c(C=O)c(O)c(C=O)c(O)c21	ZINC000015210050	574413870	/nfs/dbraw/zinc/41/38/70/574413870.db2.gz	IGHWKBGONDMTMG-PXAQALGRSA-N	0	1	386.488	4.996	1	0	endogenous,in-man	GJAFMN
O[C@@H](CCN1CCN(c2ccc(Cl)cc2)CC1)c1csc2ccccc21	ZINC000013861803	207003170	/nfs/dbraw/zinc/00/31/70/207003170.db2.gz	BOOBJEJRGOYHJN-FQEVSTJZSA-N	0	1	386.948	4.800	1	0		GJAFMN
CN1CCN([C@H]2c3ccccc3C[C@H]2Cc2ccc(Cl)cc2Cl)CC1	ZINC000082151863	222310415	/nfs/dbraw/zinc/31/04/15/222310415.db2.gz	PXCTTXCLRZRPBU-LAUBAEHRSA-N	0	1	375.343	4.697	1	0		GJAFMN
CC(C)C[C@@H]1C[C@@]2(CC[C@]3(C(C)C)C[C@@H]32)Oc2c(C=O)c(O)c(C=O)c(O)c21	ZINC000033831133	291139939	/nfs/dbraw/zinc/13/99/39/291139939.db2.gz	DRQVGVASTZKOLP-NYIVEISTSA-N	0	1	386.488	4.830	1	0	biogenic,in-vitro	GJAFMN
Fc1ccc2[nH]c3c(c2c1)[C@H]1CC[C@@H](C3)N1CCCN1Cc2ccccc2C1	ZINC000027107173	207323106	/nfs/dbraw/zinc/32/31/06/207323106.db2.gz	MPKSTKAGDZAZCI-WMZHIEFXSA-N	0	1	375.491	4.775	1	0		GJAFMN
CC(C)n1cc2c3c1cccc3[C@@H]1C[C@@H](C(=O)OC3CCCC3)CN(C)[C@H]1C2	ZINC000027520320	207325086	/nfs/dbraw/zinc/32/50/86/207325086.db2.gz	HABYASVSTPZMRU-AGHHOFFYSA-N	0	1	380.532	4.668	1	0		GJAFMN
C=C1N=C(C)C(C(=O)OC)[C@H](c2cccc(C(F)(F)F)c2)C1C(=O)OCC	ZINC000029331206	207359907	/nfs/dbraw/zinc/35/99/07/207359907.db2.gz	HPYMHLMSHGPKHX-XIGQLOAZSA-N	0	1	383.366	4.517	1	0		GJAFMN
Cc1[nH]nc2ccc(-c3nnn(Cc4ccccc4)c3-c3ccc(F)cc3)cc12	ZINC000063539969	207794652	/nfs/dbraw/zinc/79/46/52/207794652.db2.gz	SRONQUHCRFZABC-UHFFFAOYSA-N	0	1	383.430	4.984	1	0		GJAFMN
CSc1nc2c(c(=O)[nH]1)N=C(c1ccc(Cl)cc1)C[C@H](c1ccccc1)N2	ZINC000005542970	220881975	/nfs/dbraw/zinc/88/19/75/220881975.db2.gz	ZOMXJYPWOAHKCD-MRXNPFEDSA-N	0	1	396.903	4.823	1	0		GJAFMN
C=C1N=C(C)C(C(=O)OCC(C)C)[C@H](c2ccc(Cl)cc2)C1C(=O)OC	ZINC000026829755	207319074	/nfs/dbraw/zinc/31/90/74/207319074.db2.gz	ICJDZRKVAKAOCS-CQGUWYRNSA-N	0	1	377.868	4.787	1	0		GJAFMN
CCn1c2ccccc2c2cc(S(=O)(=O)Nc3ccc(C)nc3C)ccc21	ZINC000028702593	207346691	/nfs/dbraw/zinc/34/66/91/207346691.db2.gz	HGVZTHLWZSTASP-UHFFFAOYSA-N	0	1	379.485	4.627	1	0		GJAFMN
C[C@H]1CN(c2ncccc2Cl)CCN1c1nc2ccc(C(C)(C)C)cc2[nH]1	ZINC000028351570	207340155	/nfs/dbraw/zinc/34/01/55/207340155.db2.gz	ABWOTHSYSVRTCD-AWEZNQCLSA-N	0	1	383.927	4.624	1	0		GJAFMN
CC(=O)Nc1cccc2c1C(=O)c1c(-c3cc(Cl)sc3Cl)n[nH]c1-2	ZINC000013492185	221270672	/nfs/dbraw/zinc/27/06/72/221270672.db2.gz	QXAIRUMSJCQPPJ-UHFFFAOYSA-N	0	1	378.240	4.615	1	0		GJAFMN
Oc1ccccc1N1CCN(Cc2cn(-c3ccccc3)c3ccccc23)CC1	ZINC000103266304	136191077	/nfs/dbraw/zinc/19/10/77/136191077.db2.gz	VLXPUFQXVJMTAZ-UHFFFAOYSA-N	0	1	383.495	4.658	1	0		GJAFMN
COc1ccc(NC(=O)c2cc(-c3cc(F)ccc3OC(C)C)n[nH]2)c(C)c1	ZINC000061907738	222062268	/nfs/dbraw/zinc/06/22/68/222062268.db2.gz	NJXMTIXCUAIRJK-UHFFFAOYSA-N	0	1	383.423	4.572	3	0		GJAFMN
CC(C)C[C@@H]1C[C@@]2(C=C[C@@H](C(C)C)CC2)Oc2c(C=O)c(O)c(C=O)c(O)c21	ZINC000038723883	571754394	/nfs/dbraw/zinc/75/43/94/571754394.db2.gz	IGHWKBGONDMTMG-LNPFQXMTSA-N	0	1	386.488	4.996	1	0	endogenous,in-man	GJAFMN
C[C@@H]1Cc2ccccc2N1C(=O)CN1CCC(Cc2ccc(Cl)cc2)CC1	ZINC000013860112	207002782	/nfs/dbraw/zinc/00/27/82/207002782.db2.gz	XQTKOVOLCQFHAS-QGZVFWFLSA-N	0	1	382.935	4.572	1	0		GJAFMN
C=C1N=C(C)C(C(=O)OCC(C)C)[C@@H](c2ccc(Cl)cc2)C1C(=O)OC	ZINC000026829759	207319147	/nfs/dbraw/zinc/31/91/47/207319147.db2.gz	ICJDZRKVAKAOCS-BDBAMQCISA-N	0	1	377.868	4.787	1	0		GJAFMN
Clc1ccc(CN2CCC(Nc3n[nH]c4ccc(Cl)cc43)CC2)cc1	ZINC000028529497	207344073	/nfs/dbraw/zinc/34/40/73/207344073.db2.gz	UVTRCIPKMUBXHV-UHFFFAOYSA-N	0	1	375.303	4.946	1	0		GJAFMN
CCOc1ccc(-c2snnc2-c2cc(CC)c(O)c(Cl)c2O)cc1	ZINC000020257620	207185251	/nfs/dbraw/zinc/18/52/51/207185251.db2.gz	YLKROOFSLDEUBO-UHFFFAOYSA-N	0	1	376.865	4.898	1	0		GJAFMN
C[C@@H]1C[N@@H+](CCc2cccs2)CC[C@@H]1N(C(=O)c1ccco1)c1ccccc1	ZINC000026741359	207318397	/nfs/dbraw/zinc/31/83/97/207318397.db2.gz	BLTSMIPUZBPCHW-NQIIRXRSSA-N	0	1	394.540	4.941	1	0		GJAFMN
CCOC(=O)Nc1cc(NC(c2ccccc2)c2ccccc2)c2nc[nH]c2n1	ZINC000001699227	206389643	/nfs/dbraw/zinc/38/96/43/206389643.db2.gz	VYIJVQXSEXGOBY-UHFFFAOYSA-N	0	1	387.443	4.728	1	0		GJAFMN
O=C(Nc1cccc(Br)c1)c1cccc2nc(-c3ccncc3)[nH]c21	ZINC000028335123	207340529	/nfs/dbraw/zinc/34/05/29/207340529.db2.gz	FUMOQVHIKNTLMG-UHFFFAOYSA-N	0	1	393.244	4.640	1	0		GJAFMN
O=C(NC1CCN(Cc2ccccc2Cl)CC1)c1ccc2ccccc2c1	ZINC000028821375	207349999	/nfs/dbraw/zinc/34/99/99/207349999.db2.gz	OGAMIWVPVLENHQ-UHFFFAOYSA-N	0	1	378.903	4.888	1	0		GJAFMN
CCOC(=O)Nc1ccc(N[C@@H](Cc2ccccc2)c2ccccc2)nc1N	ZINC000003643881	220663580	/nfs/dbraw/zinc/66/35/80/220663580.db2.gz	IAJUFTCIVJUAIV-IBGZPJMESA-N	0	1	376.460	4.628	1	0		GJAFMN
CC(C)C(=O)Nc1c2ccccc2ccc1C(O)(C(F)(F)F)C(F)(F)F	ZINC000013489785	221270170	/nfs/dbraw/zinc/27/01/70/221270170.db2.gz	PVZDGLCSZMICOE-UHFFFAOYSA-N	0	1	379.300	4.747	1	0		GJAFMN
CC(=O)NCC1=C(c2cccc3ccccc32)C[C@@H]2CC[C@H]1N2Cc1ccco1	ZINC000061921147	222064145	/nfs/dbraw/zinc/06/41/45/222064145.db2.gz	LXXQQOBXFGACDO-UQBPGWFLSA-N	0	1	386.495	4.759	3	0		GJAFMN
COc1ccc(-c2nc3cccc(C(=O)Nc4ccccc4F)c3[nH]2)cc1OC	ZINC000071315828	222180187	/nfs/dbraw/zinc/18/01/87/222180187.db2.gz	CTPHNRKJBWATGM-UHFFFAOYSA-N	0	1	391.402	4.639	1	0		GJAFMN
CC(C)n1cc2c3c1cccc3[C@@H]1C[C@@H](C(=O)NC3CCCCC3)C[N@@H+](C)[C@H]1C2	ZINC000011616952	560211384	/nfs/dbraw/zinc/21/13/84/560211384.db2.gz	KEMOOQHMCGCZKH-JZWVFAODSA-N	0	1	393.575	4.631	1	0	in-vitro	GJAFMN
O=C1Nc2ccccc2[C@@H](c2ccccc2)N1C1CCN(Cc2ccccn2)CC1	ZINC000028569241	207345089	/nfs/dbraw/zinc/34/50/89/207345089.db2.gz	GUPAQFCUNHRGSI-XMMPIXPASA-N	0	1	398.510	4.683	1	0		GJAFMN
CC(=O)NCC1=C(c2ccc3ccccc3c2)C[C@@H]2CC[C@H]1N2Cc1ccco1	ZINC000061921146	222064753	/nfs/dbraw/zinc/06/47/53/222064753.db2.gz	IXIWEADKFQCBIP-SQJMNOBHSA-N	0	1	386.495	4.759	3	0		GJAFMN
CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(-c2ccc(Cl)cc2)o1	ZINC000103349477	222496143	/nfs/dbraw/zinc/49/61/43/222496143.db2.gz	OTILIJDPGGEYDH-UYTDBDHRSA-N	0	1	376.865	4.796	1	0		GJAFMN
CC(C)C[C@H]1c2c(O)c(C=O)c(O)c(C=O)c2O[C@]2(C)C=C[C@@H](C(C)C)C[C@@H]12	ZINC000100772648	571815805	/nfs/dbraw/zinc/81/58/05/571815805.db2.gz	GCAXPYWXIWWHHT-GELOPYEKSA-N	0	1	386.488	4.852	1	0	endogenous,in-man	GJAFMN
CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC[C@H]3CCCO3)c2)[nH]1	ZINC000040935458	581098344	/nfs/dbraw/zinc/09/83/44/581098344.db2.gz	FTURNLLJKXQXEL-MRXNPFEDSA-N	0	1	384.480	4.591	1	0		GJAFMN
O[C@@H]1c2ccc(F)cc2C[C@H]1N1CC=C(c2cccc3c2SCCC3)CC1	ZINC000013471807	221269439	/nfs/dbraw/zinc/26/94/39/221269439.db2.gz	RDPRQQOVVMNYFR-FGZHOGPDSA-N	0	1	381.516	4.611	1	0		GJAFMN
CC(C)NC(=O)[C@]1(C)CCCCN1Cc1ccc(OCc2ccccc2)cc1	ZINC000061908189	222063234	/nfs/dbraw/zinc/06/32/34/222063234.db2.gz	LEYWHNPBRHZSND-DEOSSOPVSA-N	0	1	380.532	4.535	3	0		GJAFMN
CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2ccccc2)c2ncccn2)=N1	ZINC000095604219	222359682	/nfs/dbraw/zinc/35/96/82/222359682.db2.gz	JDRXQLVAUZOERE-FQEVSTJZSA-N	0	1	390.918	4.785	1	0		GJAFMN
Cc1ccc(-c2csc(N3[NH2+]C4=C(C[C@H](C)CC4)[C@]3([O-])C(F)(F)F)n2)cc1	ZINC000005274998	570661227	/nfs/dbraw/zinc/66/12/27/570661227.db2.gz	DTUQFRUTJMATAT-IAISJRAMSA-N	0	1	395.450	4.982	2	0		GJAFMN
CCN1CCN(C(C)C)[C@@H]2CCn3c4ccc(Br)cc4c(C)c3[C@@H]21	ZINC000027305249	207323803	/nfs/dbraw/zinc/32/38/03/207323803.db2.gz	SJMMYDKOSBAHKK-UYAOXDASSA-N	0	1	390.369	4.572	1	0		GJAFMN
COc1ccc(C(C)C)cc1[C@H]1COC[C@]2(C1)OCCN[C@H]2c1ccc(F)cc1	ZINC000026505741	221642513	/nfs/dbraw/zinc/64/25/13/221642513.db2.gz	NLFWNEAIQORVAC-YGOYIFOWSA-N	0	1	399.506	4.562	1	0		GJAFMN
O=C([O-])C1=CCC[N@H+]([C@H]2CC[C@@]3(C2)Cc2ccccc2Oc2ccccc23)C1	ZINC000064448044	222071352	/nfs/dbraw/zinc/07/13/52/222071352.db2.gz	DADRXTGBZRBZMD-CYFREDJKSA-N	0	1	375.468	4.542	1	0		GJAFMN
CC(C)C[C@H]1C[C@@]2(CC[C@]3(C(C)C)C[C@@H]32)Oc2c(C=O)c(O)c(C=O)c(O)c21	ZINC000033831134	291140346	/nfs/dbraw/zinc/14/03/46/291140346.db2.gz	DRQVGVASTZKOLP-UFTMPFERSA-N	0	1	386.488	4.830	1	0	biogenic,in-vitro	GJAFMN
CCCC(=O)c1cnc2c(cccc2[C@H](O)CN(C)C)c1Nc1ccccc1C	ZINC000000587404	212163290	/nfs/dbraw/zinc/16/32/90/212163290.db2.gz	CTBCVYGOBCNABJ-JOCHJYFZSA-N	0	1	391.515	4.865	1	0		GJAFMN
COc1cc2ncc(CO)c(Nc3ccc(Cl)cc3Cl)c2cc1OC	ZINC000013862191	207001883	/nfs/dbraw/zinc/00/18/83/207001883.db2.gz	CZTOFLSLAYAVLD-UHFFFAOYSA-N	0	1	379.243	4.795	1	0		GJAFMN
CC(C)n1cc(-c2ccc(Oc3ccccc3C(=O)[O-])cc2)c2c1nc[nH+]c2N	ZINC000026257484	207311999	/nfs/dbraw/zinc/31/19/99/207311999.db2.gz	HJWSKMQXMBSGEX-UHFFFAOYSA-N	0	1	388.427	4.752	1	0		GJAFMN
CC(C)n1cc2c3c1cccc3[C@H]1C[C@@H](C(=O)OC3CCCC3)CN(C)[C@H]1C2	ZINC000027520322	207325049	/nfs/dbraw/zinc/32/50/49/207325049.db2.gz	HABYASVSTPZMRU-ZNLUXHQJSA-N	0	1	380.532	4.668	1	0		GJAFMN
CC(C)(C)c1ccc(Sc2cc3c(cc2NS(C)(=O)=O)CCC3=O)cc1	ZINC000013744804	221286986	/nfs/dbraw/zinc/28/69/86/221286986.db2.gz	ROUOARWIXRCSQJ-UHFFFAOYSA-N	0	1	389.542	4.636	1	0		GJAFMN
O=c1cc(-c2ccccc2)oc2cc(OCc3ccc(Cl)nc3)cc(O)c12	ZINC000053296589	222008907	/nfs/dbraw/zinc/00/89/07/222008907.db2.gz	DJPYQBQSEJWOGU-UHFFFAOYSA-N	0	1	379.799	4.793	1	0		GJAFMN
C[C@@H]1CC[C@H](C)[N@@H+]1Cc1cc2c(cc1Cl)C=C(C(=O)[O-])[C@H](C(F)(F)F)O2	ZINC000066259179	222139253	/nfs/dbraw/zinc/13/92/53/222139253.db2.gz	KKFMRZKIVBGQGT-KCWFYHRYSA-N	0	1	389.801	4.504	1	0		GJAFMN
CCN(CC)c1cc2nc(-c3ccc(F)cc3)[nH]c2cc1NC(=O)C1CCC1	ZINC000096928343	208329014	/nfs/dbraw/zinc/32/90/14/208329014.db2.gz	GZFYZEWMTORBQK-UHFFFAOYSA-N	0	1	380.467	4.954	1	0		GJAFMN
C/C=C/C(=O)Nc1c2ccccc2ccc1C(O)(C(F)(F)F)C(F)(F)F	ZINC000013489791	221270202	/nfs/dbraw/zinc/27/02/02/221270202.db2.gz	VJKYYEYGWAEQTK-GORDUTHDSA-N	0	1	377.284	4.667	1	0		GJAFMN
O[C@H](c1ccccc1)[C@@H](c1ccccc1)N1CCN(c2ccccc2Cl)CC1	ZINC000169334362	136197210	/nfs/dbraw/zinc/19/72/10/136197210.db2.gz	DXCJVDYXSFRAPR-DNQXCXABSA-N	0	1	392.930	4.937	1	0		GJAFMN
C[C@@H]1C[N@@H+](CCc2ccccc2)CC[C@@H]1N(C(=O)c1ccco1)c1ccccc1	ZINC000026730059	207317819	/nfs/dbraw/zinc/31/78/19/207317819.db2.gz	FXCXOYFIDLBWSR-OFNKIYASSA-N	0	1	388.511	4.880	1	0		GJAFMN
[O-]c1c(Cl)ccc2c1[C@@H]1c3cccc[n+]3[C@H]2CC1(c1ccoc1)c1ccoc1	ZINC000027188495	207323413	/nfs/dbraw/zinc/32/34/13/207323413.db2.gz	XDFHJVDQPOYNBG-FPOVZHCZSA-O	0	1	390.846	4.944	1	0		GJAFMN
CC(C)(C(=O)Nc1nccs1)[C@@H](c1ccccc1)c1ccn2cncc2c1	ZINC000096284216	208302804	/nfs/dbraw/zinc/30/28/04/208302804.db2.gz	XHDKJGIOKHXSGM-SFHVURJKSA-N	0	1	376.485	4.588	1	0		GJAFMN