smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=[N+]([O-])c1ccc([C@H]2C[N@@H+]3CCC[C@H]3c3ccccc32)cc1	ZINC000028090006	171547059	/nfs/dbraw/zinc/54/70/59/171547059.db2.gz	NEBIUZBZGRZRHR-MSOLQXFVSA-N	1	0	294.354	3.877	1	5		CHBFRO
CC[N+](CC)(CC)Cc1cc2ccccc2n1C(=O)OC	ZINC000001633592	717088215	/nfs/dbraw/zinc/08/82/15/717088215.db2.gz	MXACPUIAWDLCPE-UHFFFAOYSA-N	1	0	289.399	3.632	1	5		CHBFRO
C[C@@H]1CC[N@@+]2(C)CCc3c4ccccc4[nH]c3[C@@H]2C1	ZINC000261101983	717178521	/nfs/dbraw/zinc/17/85/21/717178521.db2.gz	GNYLBMQRZQXDNA-GFJSAUFNSA-N	1	0	255.385	3.642	1	5		CHBFRO
COc1ccc2c(c1)C[C@@H]1[C@]3(CC[N+]1(C)C)CCCC[C@@H]23	ZINC000095558851	185009118	/nfs/dbraw/zinc/00/91/18/185009118.db2.gz	VECGWUSFYLNHCH-OTWHNJEPSA-N	1	0	286.439	3.744	1	5		CHBFRO
[NH3+]CCCNc1c2c3ccccc3nc-2oc2ccccc21	ZINC000095575430	185010946	/nfs/dbraw/zinc/01/09/46/185010946.db2.gz	JFSFRFHBKLWZNF-UHFFFAOYSA-N	1	0	291.354	3.847	1	5		CHBFRO
CC[C@H]1C[N+]23CCc4c5ccc(O)cc5[nH]c4[C@@H]2C[C@@H]1CC3	ZINC000086031883	717137484	/nfs/dbraw/zinc/13/74/84/717137484.db2.gz	FSZWMVOPDDTKGW-VRHCHQEBSA-O	1	0	297.422	3.737	1	5		CHBFRO
C[NH+](C)CCC[N+]1([O-])c2ccccc2CCc2ccccc21	ZINC000001678359	560183730	/nfs/dbraw/zinc/18/37/30/560183730.db2.gz	CADMPLPEJHVVFU-UHFFFAOYSA-N	1	0	296.414	3.874	1	5	in-vitro	CHBFRO
C[N+](C)(C)Cc1cn(Cc2cccc(O)c2)c2ccccc12	ZINC000103300494	717146945	/nfs/dbraw/zinc/14/69/45/717146945.db2.gz	OCPCOEKRVXBLAL-UHFFFAOYSA-O	1	0	295.406	3.601	1	5		CHBFRO
C[C@H]1CC[N+]2(C)CCc3c4ccccc4[nH]c3[C@@H]2C1	ZINC000072119688	176319681	/nfs/dbraw/zinc/31/96/81/176319681.db2.gz	GNYLBMQRZQXDNA-FTUQNNFZSA-N	1	0	255.385	3.642	1	5		CHBFRO
Cc1cc2[nH]c3c(c[n+](C)c4ccccc34)c2cc1C	ZINC000001019600	169686367	/nfs/dbraw/zinc/68/63/67/169686367.db2.gz	VWKXPFOCCSQQOA-UHFFFAOYSA-O	1	0	261.348	3.916	3	5		CHBFRO
CCCC[C@@H]1[C@@H](OC(C)=O)CCC[C@]12CCCC[N+]2(C)C	ZINC000028004994	717115296	/nfs/dbraw/zinc/11/52/96/717115296.db2.gz	YXZDNOABRLUUIE-FGTMMUONSA-N	1	0	296.475	3.908	1	5		CHBFRO
C[N+](C)(C)Cc1cn(Cc2ccc(O)cc2)c2ccccc12	ZINC000103300497	185828073	/nfs/dbraw/zinc/82/80/73/185828073.db2.gz	RTEIKCPHPAQRML-UHFFFAOYSA-O	1	0	295.406	3.601	1	5		CHBFRO
C[N+]1(C)[C@@H]2Cc3ccccc3[C@H]1Cc1ccccc12	ZINC000001729828	169752161	/nfs/dbraw/zinc/75/21/61/169752161.db2.gz	AIORUBXFIDFMPZ-QZTJIDSGSA-N	1	0	250.365	3.658	1	5		CHBFRO
COc1ccc2c(c1)C[C@H]1[C@@]3(CC[N+]1(C)C)CCCC[C@@H]23	ZINC000095558848	185009257	/nfs/dbraw/zinc/00/92/57/185009257.db2.gz	VECGWUSFYLNHCH-GBESFXJTSA-N	1	0	286.439	3.744	1	5		CHBFRO
C[C@@]12C[C@@H](CC(C)(C)C1)[N@H+](Cc1cccc([N+](=O)[O-])c1)C2	ZINC000000214312	567924914	/nfs/dbraw/zinc/92/49/14/567924914.db2.gz	GQOSNBDGQBEHJN-NVXWUHKLSA-N	1	0	288.391	3.995	1	5		CHBFRO
C[N+](C)(C)CCOc1ccc(CCc2ccccc2)cc1	ZINC000036079927	717125314	/nfs/dbraw/zinc/12/53/14/717125314.db2.gz	MFWQZKAUKJATCE-UHFFFAOYSA-N	1	0	284.423	3.557	1	5		CHBFRO
C[C@@H]1CC[N@+]2(C)CCc3c4ccccc4[nH]c3[C@H]2C1	ZINC000261101985	717178218	/nfs/dbraw/zinc/17/82/18/717178218.db2.gz	GNYLBMQRZQXDNA-SMNXXWJPSA-N	1	0	255.385	3.642	1	5		CHBFRO
CCCC[C@@H]1Cc2cc3c(cc2[C@@H]1[N+](C)(C)C)OCO3	ZINC000040719801	174385140	/nfs/dbraw/zinc/38/51/40/174385140.db2.gz	PFVKZADTTKZZGV-SJKOYZFVSA-N	1	0	276.400	3.525	1	5		CHBFRO
CC[N+](C)(CC)CCC(O)(c1ccccc1)c1ccccc1	ZINC000001641858	717088461	/nfs/dbraw/zinc/08/84/61/717088461.db2.gz	BTFRKVHIUJFAJZ-UHFFFAOYSA-N	1	0	298.450	3.799	1	5		CHBFRO
C[N+]1(CCC(=O)c2ccccc2)CC[C@H]2CC[C@H](C2)C1	ZINC000001615819	717088702	/nfs/dbraw/zinc/08/87/02/717088702.db2.gz	CRFHUZSZRWPLEA-QNRNLVPOSA-N	1	0	272.412	3.526	1	5		CHBFRO
CC(C)=CCn1cc(CC[N+](C)(C)C)c2ccccc21	ZINC000084687967	717135760	/nfs/dbraw/zinc/13/57/60/717135760.db2.gz	HIUSIUNCNRYZPO-UHFFFAOYSA-N	1	0	271.428	3.856	1	5		CHBFRO
O=c1cc(C[NH+]2CCCC2)c2c(ccc3ccccc32)o1	ZINC000007785947	170302805	/nfs/dbraw/zinc/30/28/05/170302805.db2.gz	DTSAPERJQRICGP-UHFFFAOYSA-N	1	0	279.339	3.542	3	5		CHBFRO
c1nc2c([nH]1)[C@H](c1cc3ccccc3c3ccccc31)[NH2+]CC2	ZINC000005723387	170133188	/nfs/dbraw/zinc/13/31/88/170133188.db2.gz	CBYUYCTYGJQFGR-IBGZPJMESA-N	1	0	299.377	3.951	1	5		CHBFRO
C[C@@H]1CC[N+]2(C)CCc3c4ccccc4[nH]c3[C@@H]2C1	ZINC000072119687	176319745	/nfs/dbraw/zinc/31/97/45/176319745.db2.gz	GNYLBMQRZQXDNA-HNENUHGKSA-N	1	0	255.385	3.642	1	5		CHBFRO
C[N+](C)(CCO)COC1CCCCCCCCCCC1	ZINC000103166885	717146196	/nfs/dbraw/zinc/14/61/96/717146196.db2.gz	SVQOXXYNYLGARL-UHFFFAOYSA-N	1	0	286.480	3.703	1	5		CHBFRO
C[N@+]1(CCC(=O)c2ccccc2)CC[C@H]2CC[C@H](C2)C1	ZINC000253917051	717169060	/nfs/dbraw/zinc/16/90/60/717169060.db2.gz	CRFHUZSZRWPLEA-GPMSIDNRSA-N	1	0	272.412	3.526	1	5		CHBFRO
C[N+](C)(C)CCOc1ccc(/C=C/c2ccccc2)cc1	ZINC000036079926	717125226	/nfs/dbraw/zinc/12/52/26/717125226.db2.gz	LSHCDRJBFRVFPC-MDZDMXLPSA-N	1	0	282.407	3.942	1	5		CHBFRO
C[N+](C)(C)[C@@H]1Cc2ccccc2[C@H](c2ccccc2)C1	ZINC000013557325	717108735	/nfs/dbraw/zinc/10/87/35/717108735.db2.gz	DDJVCQZXVDKEPP-MJGOQNOKSA-N	1	0	266.408	3.840	1	5		CHBFRO
C[N+](C)(C)/C=C/c1c[nH]c2cc(Br)ccc12	ZINC000205429733	717159823	/nfs/dbraw/zinc/15/98/23/717159823.db2.gz	AWHASJFJHGQPOV-VOTSOKGWSA-N	1	0	280.189	3.607	1	5		CHBFRO
CC(C)=CCn1cc(C[N+](C)(C)C)c2ccccc21	ZINC000084730172	717135752	/nfs/dbraw/zinc/13/57/52/717135752.db2.gz	CGZPKCDFLKXVFH-UHFFFAOYSA-N	1	0	257.401	3.814	1	5		CHBFRO
CC[N+]1(CC)CCN(c2ccc3ccccc3c2)CC1	ZINC000653801608	717188090	/nfs/dbraw/zinc/18/80/90/717188090.db2.gz	KYIOZNULDMKHPT-UHFFFAOYSA-N	1	0	269.412	3.516	1	5		CHBFRO
C/C=C1/C[N+]23CC[C@@H]1[C@]2(C)c1[nH]c2ccccc2c1CC3	ZINC000034827369	717124836	/nfs/dbraw/zinc/12/48/36/717124836.db2.gz	YKFXXRDKXYTPFL-PBQVUPGISA-N	1	0	279.407	3.736	1	5		CHBFRO
C[N+]1(C)[C@H]2Cc3ccccc3[C@@H]1Cc1ccccc12	ZINC000001729827	717089547	/nfs/dbraw/zinc/08/95/47/717089547.db2.gz	AIORUBXFIDFMPZ-ROUUACIJSA-N	1	0	250.365	3.658	1	5		CHBFRO
C[NH+](C)CCc1cc2c(c3c4ccccc4ccc13)OCO2	ZINC000000187287	169568461	/nfs/dbraw/zinc/56/84/61/169568461.db2.gz	FXTBDJZGDJJCQU-UHFFFAOYSA-N	1	0	293.366	3.826	3	5	biogenic,in-vitro	CHBFRO
C[N+](C)(C)[C@H]1Cc2ccccc2[C@@H](c2ccccc2)C1	ZINC000026818483	171500208	/nfs/dbraw/zinc/50/02/08/171500208.db2.gz	DDJVCQZXVDKEPP-PKOBYXMFSA-N	1	0	266.408	3.840	1	5		CHBFRO
C[n+]1c2c(cc3ccccc31)[nH]c1cccc(Cl)c12	ZINC000066166858	525396919	/nfs/dbraw/zinc/39/69/19/525396919.db2.gz	KIKNZZGHCNGHAT-UHFFFAOYSA-O	1	0	267.739	3.952	1	5		CHBFRO
C[N+]1(C)CCCC[C@H]1CCC(=O)c1ccc(Cl)cc1	ZINC000013554229	717108498	/nfs/dbraw/zinc/10/84/98/717108498.db2.gz	NGWBQTMXONMERN-HNNXBMFYSA-N	1	0	280.819	3.932	1	5		CHBFRO
C[N+](C)(C)[C@@H]1Cc2ccccc2[C@@H](c2ccccc2)C1	ZINC000013557286	170562353	/nfs/dbraw/zinc/56/23/53/170562353.db2.gz	DDJVCQZXVDKEPP-IEBWSBKVSA-N	1	0	266.408	3.840	1	5		CHBFRO
C[n+]1c2c(cc3cc(Cl)ccc31)[nH]c1ccccc12	ZINC000028476576	171560362	/nfs/dbraw/zinc/56/03/62/171560362.db2.gz	MHAZYZZEHCFEDZ-UHFFFAOYSA-O	1	0	267.739	3.952	1	5		CHBFRO
C[n+]1c2c(cc3c(Cl)cccc31)[nH]c1ccccc12	ZINC000066166290	518185614	/nfs/dbraw/zinc/18/56/14/518185614.db2.gz	DHQGOAGYGIVRJI-UHFFFAOYSA-O	1	0	267.739	3.952	1	5		CHBFRO
C[N+]1(C)CCCC[C@@H]1CC(=O)c1ccc(Cl)cc1	ZINC000013554226	717108618	/nfs/dbraw/zinc/10/86/18/717108618.db2.gz	MIOSMZUWRFRZRT-CQSZACIVSA-N	1	0	266.792	3.542	1	5		CHBFRO
C[N+](C)(C)[C@H]1Cc2ccccc2[C@H](c2ccccc2)C1	ZINC000026818479	717114022	/nfs/dbraw/zinc/11/40/22/717114022.db2.gz	DDJVCQZXVDKEPP-HKUYNNGSSA-N	1	0	266.408	3.840	1	5		CHBFRO
CCc1cc2c3c(cc(C)[n+]2nc1CC)[nH]c1ccccc13	ZINC000029232762	171591096	/nfs/dbraw/zinc/59/10/96/171591096.db2.gz	XZNGNQAWANJVDQ-UHFFFAOYSA-O	1	0	290.390	3.888	1	5		CHBFRO
COc1ccc2[nH]c3c(cc(C)c4cc[n+](C)cc34)c2c1	ZINC000029463108	171599104	/nfs/dbraw/zinc/59/91/04/171599104.db2.gz	CCUITBXDYRRJQN-UHFFFAOYSA-O	1	0	277.347	3.616	1	5		CHBFRO
Clc1ccccc1N1CC[N+]2(CCc3ccccc32)CC1	ZINC000066074446	526990975	/nfs/dbraw/zinc/99/09/75/526990975.db2.gz	WTFLDIMSBCASOW-UHFFFAOYSA-N	1	0	299.825	3.724	1	5		CHBFRO
C[C@]12C[C@H](CC(C)(C)C1)[N@H+](Cc1cccc([N+](=O)[O-])c1)C2	ZINC000003680977	567017366	/nfs/dbraw/zinc/01/73/66/567017366.db2.gz	GQOSNBDGQBEHJN-RDJZCZTQSA-N	1	0	288.391	3.995	1	5		CHBFRO
CC1=NCC[N@@+]1(CCc1ccccc1)Cc1ccccc1	ZINC000254075171	717169947	/nfs/dbraw/zinc/16/99/47/717169947.db2.gz	DSCWRLBFIKKWFK-NRFANRHFSA-N	1	0	279.407	3.678	1	5		CHBFRO
CC[C@H](C(=O)OC[N+](CC)(CC)CC)c1ccccc1	ZINC000027526368	717114531	/nfs/dbraw/zinc/11/45/31/717114531.db2.gz	JERDLZDHCYOSOH-INIZCTEOSA-N	1	0	278.416	3.557	1	5		CHBFRO
Nc1cc(/C=C/c2ccc([N+](=O)[O-])s2)[nH+]c2ccccc12	ZINC000045187264	175326095	/nfs/dbraw/zinc/32/60/95/175326095.db2.gz	WWKUJMAYPBERME-AATRIKPKSA-N	1	0	297.339	3.957	1	5		CHBFRO
CC[C@@H](C(=O)OC[N+](CC)(CC)CC)c1ccccc1	ZINC000027526366	717114540	/nfs/dbraw/zinc/11/45/40/717114540.db2.gz	JERDLZDHCYOSOH-MRXNPFEDSA-N	1	0	278.416	3.557	1	5		CHBFRO
CC[N+](CC)(CC)CCC/C=C/I	ZINC000028004980	717115321	/nfs/dbraw/zinc/11/53/21/717115321.db2.gz	CLVTWLZJCOHVPU-CSKARUKUSA-N	1	0	296.216	3.592	1	5		CHBFRO
CCCC[C@@H]1[C@@H](OC(C)=O)CCC[C@@]12CCCC[N+]2(C)C	ZINC000028004989	717115290	/nfs/dbraw/zinc/11/52/90/717115290.db2.gz	YXZDNOABRLUUIE-SQNIBIBYSA-N	1	0	296.475	3.908	1	5		CHBFRO
COc1ccc2c(c1)C[C@@H]1[C@@]3(CC[N+]1(C)C)CCCC[C@@H]23	ZINC000095558850	185008992	/nfs/dbraw/zinc/00/89/92/185008992.db2.gz	VECGWUSFYLNHCH-IPMKNSEASA-N	1	0	286.439	3.744	1	5		CHBFRO
C[N+]1(C)CCCC[C@H]1CC(=O)c1ccc(Cl)cc1	ZINC000013554227	170561119	/nfs/dbraw/zinc/56/11/19/170561119.db2.gz	MIOSMZUWRFRZRT-AWEZNQCLSA-N	1	0	266.792	3.542	1	5		CHBFRO
C[n+]1c2c(cc3ccc(Cl)cc31)[nH]c1ccccc12	ZINC000028476554	171560395	/nfs/dbraw/zinc/56/03/95/171560395.db2.gz	BTTDLYDDKRUEAK-UHFFFAOYSA-O	1	0	267.739	3.952	1	5		CHBFRO
NC(=[NH2+])NCc1ccc2ccc3cccc4ccc1c2c34	ZINC000028825489	171576826	/nfs/dbraw/zinc/57/68/26/171576826.db2.gz	FMYYPSBFCDITMC-UHFFFAOYSA-N	1	0	273.339	3.567	1	5		CHBFRO
C[C@]12Cc3ccccc3C[C@H](c3ccccc31)[N+]2(C)C	ZINC000036011793	717125033	/nfs/dbraw/zinc/12/50/33/717125033.db2.gz	LLGFAFQPEWRHLZ-MOPGFXCFSA-N	1	0	264.392	3.832	1	5		CHBFRO
COc1ccc2c(c1)C[C@H]1[C@]3(CC[N+]1(C)C)CCCC[C@@H]23	ZINC000095558849	185009781	/nfs/dbraw/zinc/00/97/81/185009781.db2.gz	VECGWUSFYLNHCH-FHWLQOOXSA-N	1	0	286.439	3.744	1	5		CHBFRO
C[N+](C)(CCCOc1ccccc1)c1ccccc1	ZINC000004245705	717097435	/nfs/dbraw/zinc/09/74/35/717097435.db2.gz	WXRCUDNVDQZRME-UHFFFAOYSA-N	1	0	256.369	3.723	1	5		CHBFRO
C[N+]1(C)CCCC[C@@H]1CCC(=O)c1ccc(Cl)cc1	ZINC000013554228	170561056	/nfs/dbraw/zinc/56/10/56/170561056.db2.gz	NGWBQTMXONMERN-OAHLLOKOSA-N	1	0	280.819	3.932	1	5		CHBFRO
CC1=NCC[N@+]1(CCc1ccccc1)Cc1ccccc1	ZINC000254075172	717169924	/nfs/dbraw/zinc/16/99/24/717169924.db2.gz	DSCWRLBFIKKWFK-OAQYLSRUSA-N	1	0	279.407	3.678	1	5		CHBFRO
C[C@@H]1CC[N@@+]2(C)CCc3c4ccccc4[nH]c3[C@H]2C1	ZINC000261101982	717178332	/nfs/dbraw/zinc/17/83/32/717178332.db2.gz	GNYLBMQRZQXDNA-FXHACXQTSA-N	1	0	255.385	3.642	1	5		CHBFRO
CCn1c2ccccc2c2c1cc1ccccc1[n+]2C	ZINC000039063479	174161661	/nfs/dbraw/zinc/16/16/61/174161661.db2.gz	BUTMGRBZCDOCDO-UHFFFAOYSA-N	1	0	261.348	3.792	1	5		CHBFRO
C[N+](C)(C)Cc1cn(Cc2ccccc2)c2ccccc12	ZINC000103301013	717146889	/nfs/dbraw/zinc/14/68/89/717146889.db2.gz	IRZHDJDTAAZZCI-UHFFFAOYSA-N	1	0	279.407	3.896	1	5		CHBFRO
C[C@@H]1CC[N@+]2(C)CCc3c4ccccc4[nH]c3[C@@H]2C1	ZINC000261101984	717178559	/nfs/dbraw/zinc/17/85/59/717178559.db2.gz	GNYLBMQRZQXDNA-RNRVQEDPSA-N	1	0	255.385	3.642	1	5		CHBFRO