smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)c1cccc(-c2ccc3oc(CC[N@@H+]4CCC[C@H]4C)cc3c2)c1	ZINC000003989613	210097589	/nfs/dbraw/zinc/09/75/89/210097589.db2.gz	AZWATKGVDUSMSO-MRXNPFEDSA-N	1	1	347.458	5.329	1	0		EKAFMO
C[N@H+]1CCCC[C@H]1CC1(c2ccc(Cl)cc2)SCCCS1	ZINC000013554193	211577102	/nfs/dbraw/zinc/57/71/02/211577102.db2.gz	GGEQMDOEYKWWPL-INIZCTEOSA-N	1	1	341.973	5.237	1	0		EKAFMO
COc1ccc2c(c1)CCC[C@H]2CCCC[N@H+]1CCCCC1(C)C	ZINC000013678043	201908472	/nfs/dbraw/zinc/90/84/72/201908472.db2.gz	HEOZYMCFSRFTKA-GOSISDBHSA-N	1	1	329.528	5.550	1	0		EKAFMO
COc1ccc2c(c1)CCC[C@H]2CCCC[N@H+]1CCCC(C)(C)C1	ZINC000013678047	201908319	/nfs/dbraw/zinc/90/83/19/201908319.db2.gz	SNLOFIRURZRKNV-GOSISDBHSA-N	1	1	329.528	5.407	1	0		EKAFMO
c1csc(C2=CC[N@@H+](C[C@H]3CCC=C(c4ccccc4)C3)CC2)c1	ZINC000013738843	211627268	/nfs/dbraw/zinc/62/72/68/211627268.db2.gz	RDVUGHRYXIWMDD-SFHVURJKSA-N	1	1	335.516	5.721	1	0		EKAFMO
Fc1ccc(C2=CCC[C@@H](C[N@@H+]3CC=C(c4ccccc4)CC3)C2)cc1	ZINC000013738850	211626530	/nfs/dbraw/zinc/62/65/30/211626530.db2.gz	ZWUNBPHDMGCKGM-LJQANCHMSA-N	1	1	347.477	5.799	1	0		EKAFMO
CCC[N@@H+](CCc1cccs1)[C@@H]1CCc2ccc3[nH]ccc3c2C1	ZINC000013741741	581094207	/nfs/dbraw/zinc/09/42/07/581094207.db2.gz	OLGRDJBZDHQHOJ-QGZVFWFLSA-N	1	1	338.520	5.041	1	0		EKAFMO
CCC[N@@H+](CCc1cccs1)[C@H]1CCc2ccc3[nH]ccc3c2C1	ZINC000013741742	581094316	/nfs/dbraw/zinc/09/43/16/581094316.db2.gz	OLGRDJBZDHQHOJ-KRWDZBQOSA-N	1	1	338.520	5.041	1	0		EKAFMO
c1ccc2cc(C[N@H+]3CC[C@H]4c5ccccc5CC[C@H]4C3)ccc2c1	ZINC000026171581	202139890	/nfs/dbraw/zinc/13/98/90/202139890.db2.gz	DHGCVKUAXYUOLN-LADGPHEKSA-N	1	1	327.471	5.392	1	0		EKAFMO
c1ccc(C[N@H+]2CC[C@H]3[C@@H](C2)c2ccccc2N3c2ccccc2)cc1	ZINC000026180637	202140339	/nfs/dbraw/zinc/14/03/39/202140339.db2.gz	OZKIVMASBYKQNB-UPVQGACJSA-N	1	1	340.470	5.196	1	0		EKAFMO
CC(C)n1cc(-c2ccc(Oc3ccccc3)cc2)c2c1nc[nH+]c2N	ZINC000026283201	581097584	/nfs/dbraw/zinc/09/75/84/581097584.db2.gz	GTLYPMCHYLJPTD-UHFFFAOYSA-N	1	1	344.418	5.054	1	0		EKAFMO
Clc1ccc2sc(C3=CC[N@@H+](Cc4ccccc4)CC3)nc2c1	ZINC000026285220	202141731	/nfs/dbraw/zinc/14/17/31/202141731.db2.gz	ZDICBICTFYTIFR-UHFFFAOYSA-N	1	1	340.879	5.239	1	0		EKAFMO
CCC(=O)[C@H]1[C@@H]2CC[C@H](C[C@@H]1c1ccc(C(CC)CC)cc1)[N@@H+]2C	ZINC000026572733	202145616	/nfs/dbraw/zinc/14/56/16/202145616.db2.gz	QRTMYRXFCOZLFS-XWSHUIEDSA-N	1	1	327.512	5.136	1	0		EKAFMO
CSc1ccc([C@H]2C[N@H+]3CCC[C@H]3c3c(Cl)cccc32)cc1	ZINC000026668190	202146868	/nfs/dbraw/zinc/14/68/68/202146868.db2.gz	TXNKGWKKEXRIAI-AEFFLSMTSA-N	1	1	329.896	5.344	1	0		EKAFMO
CSc1ccc([C@@H]2C[N@H+]3CCC[C@@H]3c3c(Cl)cccc32)cc1	ZINC000026668446	202146452	/nfs/dbraw/zinc/14/64/52/202146452.db2.gz	TXNKGWKKEXRIAI-FUHWJXTLSA-N	1	1	329.896	5.344	1	0		EKAFMO
C[N@@H+](CCc1ccccc1)[C@@H]1Cc2ccccc2[C@H](c2ccccc2)C1	ZINC000026827045	202149043	/nfs/dbraw/zinc/14/90/43/202149043.db2.gz	FVMDCJNCPHANNG-NOZRDPDXSA-N	1	1	341.498	5.308	1	0		EKAFMO
c1csc(CCCC[N@@H+]2[C@@H]3CC[C@H]2Cc2[nH]c4ccccc4c23)c1	ZINC000027104521	202151839	/nfs/dbraw/zinc/15/18/39/202151839.db2.gz	MVZQFWPPZDOLHW-MGPUTAFESA-N	1	1	336.504	5.314	1	0		EKAFMO
Cn1c2ccccc2c2c1C[C@@H]1CC[C@H]2[N@@H+]1CCCCc1ccccc1	ZINC000027105453	202151684	/nfs/dbraw/zinc/15/16/84/202151684.db2.gz	WSPJJPNQUVUIAC-SIKLNZKXSA-N	1	1	344.502	5.263	1	0		EKAFMO
CCCCOc1ccc([C@H]2c3ccccc3[C@@H]3[C@H]2CCC[N@H+]3C)cc1	ZINC000027432593	202154850	/nfs/dbraw/zinc/15/48/50/202154850.db2.gz	LBWRHJNPYLEEKR-RJGXRXQPSA-N	1	1	335.491	5.394	1	0		EKAFMO
CCCCOc1ccc([C@@H]2c3ccccc3[C@@H]3[C@H]2CCC[N@H+]3C)cc1	ZINC000027442880	202155309	/nfs/dbraw/zinc/15/53/09/202155309.db2.gz	LBWRHJNPYLEEKR-YTFSRNRJSA-N	1	1	335.491	5.394	1	0		EKAFMO
Cc1cccc(-c2cc3cc(C)ccc3c(NCc3ccccc3)[nH+]2)c1	ZINC000027518484	202156364	/nfs/dbraw/zinc/15/63/64/202156364.db2.gz	BIVQEDQITFPTII-UHFFFAOYSA-N	1	1	338.454	6.131	1	0		EKAFMO
Clc1cc2c(cc1Cl)[C@H](c1ccccc1)[NH2+][C@@H]2c1ccccc1	ZINC000027524249	202156810	/nfs/dbraw/zinc/15/68/10/202156810.db2.gz	GLPPHKINSPDIHC-BGYRXZFFSA-N	1	1	340.253	5.775	1	0		EKAFMO
Clc1cc2c(cc1Cl)[C@H](c1ccccc1)[NH2+][C@H]2c1ccccc1	ZINC000027524250	202156714	/nfs/dbraw/zinc/15/67/14/202156714.db2.gz	GLPPHKINSPDIHC-PMACEKPBSA-N	1	1	340.253	5.775	1	0		EKAFMO
CCC[N@H+](c1ccnc2cc(Cl)ccc21)n1ccc2ccccc21	ZINC000027639284	202159121	/nfs/dbraw/zinc/15/91/21/202159121.db2.gz	CNMILBJXRPMDFH-UHFFFAOYSA-N	1	1	335.838	5.523	1	0		EKAFMO
C[C@H]1[C@@H]2Cc3cc4c(cc3[C@@]1(C)CC[N@H+]2CC1CC1)[nH]c1ccccc14	ZINC000027900295	212583491	/nfs/dbraw/zinc/58/34/91/212583491.db2.gz	KOODECODLWKEAK-MRDSIPGCSA-N	1	1	344.502	5.255	1	0		EKAFMO
c1ccc2c(c1)Oc1ccccc1C2[N@@H+]1CCC[C@@H]1c1cccnc1	ZINC000028230729	202166433	/nfs/dbraw/zinc/16/64/33/202166433.db2.gz	UECUFYZWHKPDAS-LJQANCHMSA-N	1	1	328.415	5.114	1	0		EKAFMO
c1ccc(C[N@H+]2CCC3=C(C2)[C@@H](c2ccccc2)c2ccccc23)cc1	ZINC000028263098	202167737	/nfs/dbraw/zinc/16/77/37/202167737.db2.gz	WNNUGNUPCHFHOT-VWLOTQADSA-N	1	1	337.466	5.492	1	0		EKAFMO
CCC[C@@H]1C[C@@](C)(c2cccc(O)c2)[C@@H](C)C[N@H+]1Cc1ccccc1	ZINC000028568006	212624779	/nfs/dbraw/zinc/62/47/79/212624779.db2.gz	STAHNRBMYYBQQC-QTGUNEKASA-N	1	1	337.507	5.361	1	0		EKAFMO
CCCCCC[N@H+]1C[C@H](C)[C@](C)(c2cccc(O)c2)C[C@H]1CCC	ZINC000028568330	202172702	/nfs/dbraw/zinc/17/27/02/202172702.db2.gz	CWLAOZOVCXCXKJ-CZTZKLFOSA-N	1	1	331.544	5.741	1	0		EKAFMO
CC1=C(/C=C/c2cc(NC3CCCCC3)nc(N)[nH+]2)C(C)(C)CCC1	ZINC000028712593	202175985	/nfs/dbraw/zinc/17/59/85/202175985.db2.gz	NJLDEOKPDJOOLF-VAWYXSNFSA-N	1	1	340.515	5.343	1	0		EKAFMO
c1ccc(CCCC[N@H+]2[C@@H]3CCC[C@H]2c2c4ccccc4[nH]c2C3)cc1	ZINC000029251246	202184300	/nfs/dbraw/zinc/18/43/00/202184300.db2.gz	OPUKVGUEIVRYRA-XXBNENTESA-N	1	1	344.502	5.643	1	0		EKAFMO
CC(C)(C)[C@@]12CC[N@@H+](CCc3ccccc3)[C@@H](Cc3ccccc31)C2	ZINC000029473153	202188154	/nfs/dbraw/zinc/18/81/54/202188154.db2.gz	GNRWNWORPLYLAS-XUZZJYLKSA-N	1	1	333.519	5.234	1	0		EKAFMO
Clc1ccccc1-c1[nH+]c2ccccn2c1NC1CCCCC1	ZINC000035157096	213010750	/nfs/dbraw/zinc/01/07/50/213010750.db2.gz	TYQUWPQYYIAVMB-UHFFFAOYSA-N	1	1	325.843	5.399	1	0		EKAFMO
Cc1ccn2c(c1)[nH+]c(-c1ccccc1Cl)c2NC1CCCCC1	ZINC000035157106	213010572	/nfs/dbraw/zinc/01/05/72/213010572.db2.gz	UVPLLBONUMKHKM-UHFFFAOYSA-N	1	1	339.870	5.708	1	0		EKAFMO
C[N@H+]1CCCC[C@@H]1c1cc(-c2ccncc2)c(-c2ccc(F)cc2)[nH]1	ZINC000036161054	213073806	/nfs/dbraw/zinc/07/38/06/213073806.db2.gz	RDCAIAQIDQZKDR-HXUWFJFHSA-N	1	1	335.426	5.040	1	0		EKAFMO
C[N@H+]1CCCC[C@H]1c1cc(-c2ccncc2)c(-c2ccc(F)cc2)[nH]1	ZINC000036161059	202318001	/nfs/dbraw/zinc/31/80/01/202318001.db2.gz	RDCAIAQIDQZKDR-FQEVSTJZSA-N	1	1	335.426	5.040	1	0		EKAFMO
c1ccc(C[N@H+]2CCc3ccc4sc5ccccc5c4c3C2)cc1	ZINC000036216433	213077399	/nfs/dbraw/zinc/07/73/99/213077399.db2.gz	NMEQBCGQBVHYSA-UHFFFAOYSA-N	1	1	329.468	5.613	1	0		EKAFMO
Cc1ccc([C@@H]2C[C@H]3CC[C@@H]([C@@H]2c2cc(C(C)(C)C)no2)[N@H+]3C)cc1	ZINC000036271707	213080416	/nfs/dbraw/zinc/08/04/16/213080416.db2.gz	OEUNHOYSAHYKJP-OEMYIYORSA-N	1	1	338.495	5.014	1	0		EKAFMO
Cc1ccc([C@H]2C[C@H]3CC[C@@H]([C@@H]2c2cc(C(C)(C)C)no2)[N@H+]3C)cc1	ZINC000036271710	213079967	/nfs/dbraw/zinc/07/99/67/213079967.db2.gz	OEUNHOYSAHYKJP-DCXXXQMHSA-N	1	1	338.495	5.014	1	0		EKAFMO
C[N@H+]1[C@@H]2CC[C@H]1[C@@H](/C=C\c1ccccc1)[C@@H](c1ccc(Cl)cc1)C2	ZINC000038493464	213211034	/nfs/dbraw/zinc/21/10/34/213211034.db2.gz	VQILFFVIWGYQHG-BPYMKQLFSA-N	1	1	337.894	5.620	1	0		EKAFMO
CCC[N@H+]1CCc2c3cc(CC)ccc3[nH]c2[C@@H]1c1cccc(OC)c1	ZINC000038542841	213214159	/nfs/dbraw/zinc/21/41/59/213214159.db2.gz	UBQSWHCCGDHDKF-QHCPKHFHSA-N	1	1	348.490	5.096	1	0		EKAFMO
CCC[N@@H+]1CCc2c3cc(CC)ccc3[nH]c2[C@@H]1c1cccc(OC)c1	ZINC000038542841	213214157	/nfs/dbraw/zinc/21/41/57/213214157.db2.gz	UBQSWHCCGDHDKF-QHCPKHFHSA-N	1	1	348.490	5.096	1	0		EKAFMO
C[C@@H]1CCC[C@H](C)[N@@H+]1CCC[C@@](O)(c1ccccc1)C1CCCCC1	ZINC000040434390	213304461	/nfs/dbraw/zinc/30/44/61/213304461.db2.gz	BQCAAQLKCYQZTH-ZRCGQRJVSA-N	1	1	343.555	5.498	1	0		EKAFMO
Cc1ccc2c(c1C)C[N@H+](CCc1ccccc1)C[C@@H]2c1ccccc1	ZINC000040556716	213351033	/nfs/dbraw/zinc/35/10/33/213351033.db2.gz	AQIANVVPEXKNAN-RUZDIDTESA-N	1	1	341.498	5.494	1	0		EKAFMO
FC(F)(F)c1cc(Nc2[nH]c3cc(Cl)ccc3[nH+]2)ccc1Cl	ZINC000040845137	213393166	/nfs/dbraw/zinc/39/31/66/213393166.db2.gz	UAQVDTCDICGYIK-UHFFFAOYSA-N	1	1	346.139	5.632	1	0		EKAFMO
FC(F)(F)c1cc(Nc2[nH]c3ccc(Cl)cc3[nH+]2)ccc1Cl	ZINC000040845137	213393159	/nfs/dbraw/zinc/39/31/59/213393159.db2.gz	UAQVDTCDICGYIK-UHFFFAOYSA-N	1	1	346.139	5.632	1	0		EKAFMO
Cc1ccc(C[N@@H+](C2CCCC2)[C@@H]2CCC(=O)c3ccccc32)cc1	ZINC000040847336	213393259	/nfs/dbraw/zinc/39/32/59/213393259.db2.gz	RXHLAALOQHJKHJ-JOCHJYFZSA-N	1	1	333.475	5.457	1	0		EKAFMO
Cc1ccc(C[N@@H+](C2CCCC2)[C@H]2CCC(=O)c3ccccc32)cc1	ZINC000040847338	213392800	/nfs/dbraw/zinc/39/28/00/213392800.db2.gz	RXHLAALOQHJKHJ-QFIPXVFZSA-N	1	1	333.475	5.457	1	0		EKAFMO
Clc1cc2c(cc1Cl)[C@H](Nc1[nH]c3ccccc3[nH+]1)CCC2	ZINC000040866429	213395120	/nfs/dbraw/zinc/39/51/20/213395120.db2.gz	JHLGZRSIUIFADK-CQSZACIVSA-N	1	1	332.234	5.359	1	0	in-vitro	EKAFMO
Clc1cc2c(cc1Cl)[C@@H](Nc1[nH]c3ccccc3[nH+]1)CCC2	ZINC000040866431	213394636	/nfs/dbraw/zinc/39/46/36/213394636.db2.gz	JHLGZRSIUIFADK-AWEZNQCLSA-N	1	1	332.234	5.359	1	0	in-vitro	EKAFMO
CC[NH+](CC)c1ccc(Nc2cc(C)nc3ccc4[nH]cnc4c32)cc1	ZINC000052753760	214143088	/nfs/dbraw/zinc/14/30/88/214143088.db2.gz	LFPZHPXCTUUVQK-UHFFFAOYSA-N	1	1	345.450	5.009	1	0		EKAFMO
Oc1cccc([C@]23CCC[C@H](C2)[N@@H+](C[C@@H]2C[C@H]2c2ccccc2)CC3)c1	ZINC000066074819	215006165	/nfs/dbraw/zinc/00/61/65/215006165.db2.gz	BJIZSNKTBYAOCG-ZXHYAQOVSA-N	1	1	347.502	5.082	1	0		EKAFMO
Oc1cccc([C@@]23CCC[C@@H](C2)[N@@H+](C[C@H]2C[C@@H]2c2ccccc2)CC3)c1	ZINC000066074822	215006727	/nfs/dbraw/zinc/00/67/27/215006727.db2.gz	BJIZSNKTBYAOCG-NZRJUOQRSA-N	1	1	347.502	5.082	1	0		EKAFMO
Oc1cccc([C@]23CCC[C@H](C2)[N@@H+](C[C@H]2C[C@@H]2c2ccccc2)CC3)c1	ZINC000066074824	215006980	/nfs/dbraw/zinc/00/69/80/215006980.db2.gz	BJIZSNKTBYAOCG-LPHRJVMESA-N	1	1	347.502	5.082	1	0		EKAFMO
Oc1cccc([C@]23CCC[C@H](C2)[N@@H+](C[C@@H]2C[C@@H]2c2ccccc2)CC3)c1	ZINC000066079167	215008240	/nfs/dbraw/zinc/00/82/40/215008240.db2.gz	BJIZSNKTBYAOCG-VSYWRSJOSA-N	1	1	347.502	5.082	1	0		EKAFMO
Oc1cccc([C@]23CCC[C@H](C2)[N@@H+](C[C@H]2C[C@H]2c2ccccc2)CC3)c1	ZINC000066079291	215007694	/nfs/dbraw/zinc/00/76/94/215007694.db2.gz	BJIZSNKTBYAOCG-ZXMXYHOLSA-N	1	1	347.502	5.082	1	0		EKAFMO
Oc1cccc([C@@]23CCC[C@@H](C2)[N@@H+](C[C@@H]2C[C@@H]2c2ccccc2)CC3)c1	ZINC000066079293	215008022	/nfs/dbraw/zinc/00/80/22/215008022.db2.gz	BJIZSNKTBYAOCG-NAMDQGSHSA-N	1	1	347.502	5.082	1	0		EKAFMO
Oc1cccc([C@@]23CCC[C@@H](C2)[N@@H+](C[C@H]2C[C@H]2c2ccccc2)CC3)c1	ZINC000066157027	215018513	/nfs/dbraw/zinc/01/85/13/215018513.db2.gz	BJIZSNKTBYAOCG-BKXMBWNOSA-N	1	1	347.502	5.082	1	0		EKAFMO
Fc1cc(F)c(-c2[nH+]c3ccccn3c2NC2CCCCC2)cc1F	ZINC000072177467	216065705	/nfs/dbraw/zinc/06/57/05/216065705.db2.gz	UNGOIYAIYLQBGA-UHFFFAOYSA-N	1	1	345.368	5.163	1	0		EKAFMO
Cc1cccc2[nH+]c(-c3ccccc3Cl)c(NC3CCCCC3)n21	ZINC000072177913	216066155	/nfs/dbraw/zinc/06/61/55/216066155.db2.gz	FKSAWGDCELGVTE-UHFFFAOYSA-N	1	1	339.870	5.708	1	0		EKAFMO
Clc1ccccc1-c1nc(C[N@H+]2CC[C@@H]3CCCC[C@@H]3C2)co1	ZINC000072180627	216066094	/nfs/dbraw/zinc/06/60/94/216066094.db2.gz	XVZJUGJINNLDBY-LSDHHAIUSA-N	1	1	330.859	5.007	1	0		EKAFMO
Clc1ccccc1-c1nc(C[N@H+]2CC[C@H]3CCCC[C@@H]3C2)co1	ZINC000072180628	203182178	/nfs/dbraw/zinc/18/21/78/203182178.db2.gz	XVZJUGJINNLDBY-HUUCEWRRSA-N	1	1	330.859	5.007	1	0		EKAFMO
c1oc(-c2cccc3ccccc32)nc1C[N@H+]1CC[C@@H]2CCCC[C@@H]2C1	ZINC000072180894	216065607	/nfs/dbraw/zinc/06/56/07/216065607.db2.gz	PWVISLDROKLOPJ-PKOBYXMFSA-N	1	1	346.474	5.507	1	0		EKAFMO
c1oc(-c2cccc3ccccc32)nc1C[N@H+]1CC[C@H]2CCCC[C@@H]2C1	ZINC000072180895	216065692	/nfs/dbraw/zinc/06/56/92/216065692.db2.gz	PWVISLDROKLOPJ-IEBWSBKVSA-N	1	1	346.474	5.507	1	0		EKAFMO
c1oc(-c2cccc3ccccc32)nc1C[N@H+]1CCc2ccccc2C1	ZINC000072181844	216067516	/nfs/dbraw/zinc/06/75/16/216067516.db2.gz	RXNIVDBHKOBJFU-UHFFFAOYSA-N	1	1	340.426	5.053	1	0		EKAFMO
c1oc(-c2cccc3ccccc32)nc1C[N@@H+]1CCc2ccccc2C1	ZINC000072181844	216067514	/nfs/dbraw/zinc/06/75/14/216067514.db2.gz	RXNIVDBHKOBJFU-UHFFFAOYSA-N	1	1	340.426	5.053	1	0		EKAFMO
CC(C)c1[nH+]ccn1Cc1coc(-c2ccc(Cl)cc2Cl)n1	ZINC000072185598	203183363	/nfs/dbraw/zinc/18/33/63/203183363.db2.gz	IGQWLMFYNLAAFG-UHFFFAOYSA-N	1	1	336.222	5.017	1	0		EKAFMO
CC(C)(C)Nc1c(-c2ccc(Cl)cc2)[nH+]c2[nH]c3ccccc3n12	ZINC000073160422	216358505	/nfs/dbraw/zinc/35/85/05/216358505.db2.gz	FIEHAKARNKNOSI-UHFFFAOYSA-N	1	1	338.842	5.346	1	0		EKAFMO
CCOc1cc(F)cc2c1nc(C)c1c(C)[nH+]c(-c3ccccc3C)n12	ZINC000073169341	216359899	/nfs/dbraw/zinc/35/98/99/216359899.db2.gz	SQZHNYUQGYHEOQ-UHFFFAOYSA-N	1	1	349.409	5.013	1	0		EKAFMO
C[N@@H+](Cc1ccccc1)C12C[C@H]3CC(C)(C[C@@H](C1)c1ccccc13)C2	ZINC000073224804	216367064	/nfs/dbraw/zinc/36/70/64/216367064.db2.gz	PBUVIMNDEIWRGJ-TUUBTQOTSA-N	1	1	331.503	5.722	1	0		EKAFMO
O=Cc1ccc([C@H](C[N@H+]2CC23CCCCC3)C2CCCCC2)cc1	ZINC000085547951	291017627	/nfs/dbraw/zinc/01/76/27/291017627.db2.gz	OELMYHZWMSUJPW-FKHAVUOCSA-N	1	1	325.496	5.182	1	0	biogenic,in-vitro	EKAFMO
O=Cc1ccc([C@H](C[N@@H+]2CC23CCCCC3)C2CCCCC2)cc1	ZINC000085547951	291017623	/nfs/dbraw/zinc/01/76/23/291017623.db2.gz	OELMYHZWMSUJPW-FKHAVUOCSA-N	1	1	325.496	5.182	1	0	biogenic,in-vitro	EKAFMO
CC1=C2C[C@]3([C@@H]4C=C[C@@H]5CCC[C@@]56C[N@@H+]46)CC[C@@H](C)[C@@]2(CC1)C3(C)C	ZINC000085548252	291015576	/nfs/dbraw/zinc/01/55/76/291015576.db2.gz	AODNXKJFRNSFJW-ICGRTBRASA-N	1	1	337.551	5.722	1	0	biogenic,in-vitro	EKAFMO
CC1=C2C[C@]3([C@@H]4C=C[C@@H]5CCC[C@@]56C[N@H+]46)CC[C@@H](C)[C@@]2(CC1)C3(C)C	ZINC000085548252	291015574	/nfs/dbraw/zinc/01/55/74/291015574.db2.gz	AODNXKJFRNSFJW-ICGRTBRASA-N	1	1	337.551	5.722	1	0	biogenic,in-vitro	EKAFMO
CC1=C2C[C@]3(C[NH+]4CC4)CC[C@@H](C4CCCCC4)[C@@]2(CC1)C3(C)C	ZINC000085548331	291015543	/nfs/dbraw/zinc/01/55/43/291015543.db2.gz	KELPXURMLUGWLS-AJSBUHFISA-N	1	1	327.556	5.805	1	0	biogenic,in-vitro	EKAFMO
Clc1ccc2c(NCc3nc(-c4ccccc4)co3)cc[nH+]c2c1	ZINC000095559732	218436832	/nfs/dbraw/zinc/43/68/32/218436832.db2.gz	ILQPRTKYYDFFLO-UHFFFAOYSA-N	1	1	335.794	5.155	1	0		EKAFMO
Cc1ccc(C(O[C@H]2C[C@H]3CC[C@@H](C2)[N@@H+]3C)c2ccc(C)cc2)cc1	ZINC000100834281	219108854	/nfs/dbraw/zinc/10/88/54/219108854.db2.gz	PPFYUSNKVHPQHA-ZBYYUNFXSA-N	1	1	335.491	5.035	1	0		EKAFMO
C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](O[C@H](c1ccccc1)c1ccccc1Cl)C2	ZINC000100834377	219109035	/nfs/dbraw/zinc/10/90/35/219109035.db2.gz	TWLKFPACEDMNGQ-OEMYIYORSA-N	1	1	341.882	5.071	1	0		EKAFMO
C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](CCOC(c1ccccc1)c1ccccc1)C2	ZINC000100897366	219110045	/nfs/dbraw/zinc/11/00/45/219110045.db2.gz	UJEVDHRYUSUDHU-FJPGZJACSA-N	1	1	335.491	5.056	1	0		EKAFMO
COc1ccc2c(c1)[C@@]13CCC[C@@H](C)[C@H]1[C@@H](C2)[N@H+](C=C1CCC1)CC3	ZINC000101228259	219120094	/nfs/dbraw/zinc/12/00/94/219120094.db2.gz	GXHZDJZDYXULJN-PMQPGWGVSA-N	1	1	337.507	5.067	1	0		EKAFMO
COc1ccc2c(c1)[C@@]13CCC[C@H](C)[C@H]1[C@@H](C2)[N@H+](C=C1CCC1)CC3	ZINC000101228263	219119483	/nfs/dbraw/zinc/11/94/83/219119483.db2.gz	GXHZDJZDYXULJN-YYLLSARXSA-N	1	1	337.507	5.067	1	0		EKAFMO
C[N@@H+](C[C@@H]1CC2c3ccccc3C1c1ccccc12)C1CCCCC1	ZINC000103228208	219272185	/nfs/dbraw/zinc/27/21/85/219272185.db2.gz	ABPLFALWMRYFNA-XWFFHEKESA-N	1	1	331.503	5.548	1	0		EKAFMO
C[N@@H+](C[C@H]1CC2c3ccccc3C1c1ccccc12)C1CCCCC1	ZINC000103228212	219272893	/nfs/dbraw/zinc/27/28/93/219272893.db2.gz	ABPLFALWMRYFNA-ZPSAWSNLSA-N	1	1	331.503	5.548	1	0		EKAFMO
C[N@@H+](CC1=CC2c3ccccc3C1c1ccccc12)C1CCCCC1	ZINC000103228224	219272519	/nfs/dbraw/zinc/27/25/19/219272519.db2.gz	ZMQRZDISBFLJFX-UHFFFAOYSA-N	1	1	329.487	5.468	1	0		EKAFMO
C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](O[C@@H](c1ccccc1)c1ccccc1Cl)C2	ZINC000103258434	204070946	/nfs/dbraw/zinc/07/09/46/204070946.db2.gz	TWLKFPACEDMNGQ-OOSNJVJTSA-N	1	1	341.882	5.071	1	0		EKAFMO
C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](O[C@@H](c1ccccc1)c1cccc(Cl)c1)C2	ZINC000103267904	219278641	/nfs/dbraw/zinc/27/86/41/219278641.db2.gz	FMPUWHUXNOPVQS-BQJUDKOJSA-N	1	1	341.882	5.071	1	0		EKAFMO
C[N@@H+]1[C@@H]2CC[C@H]1CC(O[C@@H](c1ccccc1)c1ccc(Cl)cc1)C2	ZINC000003870960	560190913	/nfs/dbraw/zinc/19/09/13/560190913.db2.gz	OCAXFDULERPAJM-JKWVGCSGSA-N	1	1	341.882	5.071	3	0	in-vitro	EKAFMO
CCCc1[nH+]c2ccc(C)cn2c1Cc1ccccc1C(F)(F)F	ZINC000072141375	216027779	/nfs/dbraw/zinc/02/77/79/216027779.db2.gz	NYGSSIWSNADTEQ-UHFFFAOYSA-N	1	1	332.369	5.205	3	0		EKAFMO