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)Oc1cccc([N+](C)(C)C)c1C	ZINC000013605077	717108738	/nfs/dbraw/zinc/10/87/38/717108738.db2.gz	ADCFWPUIUIMSJH-UHFFFAOYSA-N	1	0	208.281	2.117	1	5		BEBFRO
[NH2+]=C1Nc2ccc([N+](=O)[O-])cc2[C@H]2CCC[C@@H]12	ZINC000013817919	181340484	/nfs/dbraw/zinc/34/04/84/181340484.db2.gz	RSDLYSUMVPYAKO-DTWKUNHWSA-N	1	0	231.255	2.481	1	5		BEBFRO
CCCCSC(=O)OCC[N+](C)(C)C	ZINC000013765273	168929066	/nfs/dbraw/zinc/92/90/66/168929066.db2.gz	WYLOOWXXBXLTSC-UHFFFAOYSA-N	1	0	220.358	2.363	1	5		BEBFRO
CC[N+]1(CC)CCN(c2cccc(O)c2)CC1	ZINC000653793660	717188131	/nfs/dbraw/zinc/18/81/31/717188131.db2.gz	KAQHTPJLPAZOEY-UHFFFAOYSA-O	1	0	235.351	2.069	1	5		BEBFRO
C[N+](C)(C)CCc1c[nH]c2ccccc12	ZINC000015121221	560228722	/nfs/dbraw/zinc/22/87/22/560228722.db2.gz	GSEZLPZNHGYZRC-UHFFFAOYSA-N	1	0	203.309	2.417	1	5	biogenic,in-vitro	BEBFRO
Cn1cc(CC[N+](C)(C)C)c2ccccc21	ZINC000084704608	717135730	/nfs/dbraw/zinc/13/57/30/717135730.db2.gz	HXJGKLFRZXHVIR-UHFFFAOYSA-N	1	0	217.336	2.427	1	5		BEBFRO
C[N+]12CC[C@@H](C1)[C@@]1(CC(c3ccccc3)=NO1)C2	ZINC000169356856	717156207	/nfs/dbraw/zinc/15/62/07/717156207.db2.gz	REZGQUOWFNPBPI-GZJFXKPMSA-N	1	0	243.330	2.030	1	5		BEBFRO
CC[C@H](C)C(=O)OC[N@@+]1(C)CCC[C@@H]1C	ZINC000253647976	717166611	/nfs/dbraw/zinc/16/66/11/717166611.db2.gz	UVXKUJXYXSGEAJ-GMXVVIOVSA-N	1	0	214.329	2.162	1	5		BEBFRO
C[N+]12CC[C@H](C1)[C@@]1(CC(c3ccccc3)=NO1)C2	ZINC000169356857	188338537	/nfs/dbraw/zinc/33/85/37/188338537.db2.gz	REZGQUOWFNPBPI-KQSHLBLPSA-N	1	0	243.330	2.030	1	5		BEBFRO
CC[C@H](C)C(=O)OC[N@+]1(C)CCC[C@H]1C	ZINC000253647980	717166708	/nfs/dbraw/zinc/16/67/08/717166708.db2.gz	UVXKUJXYXSGEAJ-LOWVWBTDSA-N	1	0	214.329	2.162	1	5		BEBFRO
CC[N+]1(CC)CCN(c2cccc(OC)c2)CC1	ZINC000653789011	717187995	/nfs/dbraw/zinc/18/79/95/717187995.db2.gz	ZALWZFUWKRBRMK-UHFFFAOYSA-N	1	0	249.378	2.372	1	5		BEBFRO
OCC[n+]1cc2ccccc2c2ccccc21	ZINC000036422138	183100130	/nfs/dbraw/zinc/10/01/30/183100130.db2.gz	SICYMLMXHMMVIR-UHFFFAOYSA-N	1	0	224.283	2.273	1	5		BEBFRO
C[NH+](C)C1CCN(c2ccccc2[N+](=O)[O-])CC1	ZINC000048462342	132227654	/nfs/dbraw/zinc/22/76/54/132227654.db2.gz	GMGGQMFPOYKDCK-UHFFFAOYSA-N	1	0	249.314	2.125	2	5		BEBFRO
C[C@@]1(O)[C@]2(c3ccccc3)CC[N@@+]1(C)CCC2	ZINC000254081286	717169895	/nfs/dbraw/zinc/16/98/95/717169895.db2.gz	YGYUQTZBAADAQV-OWCLPIDISA-N	1	0	232.347	2.277	1	5		BEBFRO
C[C@]1(O)[C@]2(c3ccccc3)CC[N@@+]1(C)CCC2	ZINC000254081282	717169948	/nfs/dbraw/zinc/16/99/48/717169948.db2.gz	YGYUQTZBAADAQV-HRCADAONSA-N	1	0	232.347	2.277	1	5		BEBFRO
C[C@]1(O)[C@]2(c3ccccc3)CC[N+]1(C)CCC2	ZINC000005813415	717101861	/nfs/dbraw/zinc/10/18/61/717101861.db2.gz	YGYUQTZBAADAQV-KSCSMHSMSA-N	1	0	232.347	2.277	1	5		BEBFRO
C[N+]1([C@@H]2OC(=O)c3ccccc32)CCCC1	ZINC000040498360	717127457	/nfs/dbraw/zinc/12/74/57/717127457.db2.gz	ZHFWELOWTAQQAO-GFCCVEGCSA-N	1	0	218.276	2.096	1	5		BEBFRO
C[N+]12CCC(CC1)[C@@H]([C@@H]1Cc3ccccc3O1)C2	ZINC000013740335	187932616	/nfs/dbraw/zinc/93/26/16/187932616.db2.gz	NVLQLYXINYEGFX-QBHHXUBYSA-N	1	0	244.358	2.477	1	5		BEBFRO
CC[C@H](C)C(=O)OC[N+]1(C)CCC[C@@H]1C	ZINC000027526200	171256599	/nfs/dbraw/zinc/25/65/99/171256599.db2.gz	UVXKUJXYXSGEAJ-WAQLSPKVSA-N	1	0	214.329	2.162	1	5		BEBFRO
C[C@]1(O)[C@@]2(c3ccccc3)CC[N+]1(C)CCC2	ZINC000005813412	717101999	/nfs/dbraw/zinc/10/19/99/717101999.db2.gz	YGYUQTZBAADAQV-QMRHZFGWSA-N	1	0	232.347	2.277	1	5		BEBFRO
CC(=O)Oc1cc([N+](C)(C)C)ccc1C	ZINC000013605080	187251325	/nfs/dbraw/zinc/25/13/25/187251325.db2.gz	VUELVPNZILZURJ-UHFFFAOYSA-N	1	0	208.281	2.117	1	5		BEBFRO
Cc1ncc([N+](=O)[O-])n1C[NH+](C(C)C)C(C)C	ZINC000098084993	180175610	/nfs/dbraw/zinc/17/56/10/180175610.db2.gz	MQOLFBVBPYNXFK-UHFFFAOYSA-N	1	0	240.307	2.176	1	5		BEBFRO
OCC[n+]1cccc2c3ccccc3ccc21	ZINC000169337963	183099827	/nfs/dbraw/zinc/09/98/27/183099827.db2.gz	DYMCVJAKXCIUTN-UHFFFAOYSA-N	1	0	224.283	2.273	1	5		BEBFRO
C[N+]1(C)CCN(c2ccc(Cl)cc2)CC1	ZINC000013470071	132321601	/nfs/dbraw/zinc/32/16/01/132321601.db2.gz	YJTXHRYTXLIQOJ-UHFFFAOYSA-N	1	0	225.743	2.236	1	5		BEBFRO
C[N@@+]12CC[C@@H](C1)[C@@]1(CC(c3ccccc3)=NO1)C2	ZINC000254120124	717169782	/nfs/dbraw/zinc/16/97/82/717169782.db2.gz	REZGQUOWFNPBPI-YSVLISHTSA-N	1	0	243.330	2.030	1	5		BEBFRO
C[N+]12CCC(CC1)[C@@H]([C@H]1Cc3ccccc3O1)C2	ZINC000013740337	717109340	/nfs/dbraw/zinc/10/93/40/717109340.db2.gz	NVLQLYXINYEGFX-ORTQGIPQSA-N	1	0	244.358	2.477	1	5		BEBFRO
CC[C@@H](C)C(=O)OC[N+]1(C)CCC[C@@H]1C	ZINC000027526198	717114594	/nfs/dbraw/zinc/11/45/94/717114594.db2.gz	UVXKUJXYXSGEAJ-ILWADHIDSA-N	1	0	214.329	2.162	1	5		BEBFRO
C[N+]12CC[C@H](C1)[C@]1(CC(c3ccccc3)=NO1)C2	ZINC000073162983	717134313	/nfs/dbraw/zinc/13/43/13/717134313.db2.gz	REZGQUOWFNPBPI-LYFVRQJISA-N	1	0	243.330	2.030	1	5		BEBFRO
CC[C@H](C)C(=O)OC[N@+]1(C)CCC[C@@H]1C	ZINC000253647978	717166674	/nfs/dbraw/zinc/16/66/74/717166674.db2.gz	UVXKUJXYXSGEAJ-GVXVVHGQSA-N	1	0	214.329	2.162	1	5		BEBFRO
CC(C)(C[N+](C)(C)C)N(Cl)Cl	ZINC000042966718	187432962	/nfs/dbraw/zinc/43/29/62/187432962.db2.gz	CUSYOOGFDQZIGO-UHFFFAOYSA-N	1	0	200.133	2.081	1	5		BEBFRO
C[n+]1c2ccccc2cc2ccc(N)cc21	ZINC000005764920	188103420	/nfs/dbraw/zinc/10/34/20/188103420.db2.gz	NJLGSVSVNHBQEG-UHFFFAOYSA-O	1	0	209.272	2.400	1	5		BEBFRO
C[N+]12CCC(CC1)[C@H]([C@H]1Cc3ccccc3O1)C2	ZINC000013740338	188105832	/nfs/dbraw/zinc/10/58/32/188105832.db2.gz	NVLQLYXINYEGFX-FXMPHUBISA-N	1	0	244.358	2.477	1	5		BEBFRO
[NH2+]=C1Nc2cc([N+](=O)[O-])ccc2[C@H]2CCC[C@@H]12	ZINC000013817934	181340335	/nfs/dbraw/zinc/34/03/35/181340335.db2.gz	WQTRMDXJCJBMSG-PSASIEDQSA-N	1	0	231.255	2.481	1	5		BEBFRO
OCC[n+]1cccc2ccc3ccccc3c21	ZINC000169337969	183100803	/nfs/dbraw/zinc/10/08/03/183100803.db2.gz	VTOSHRPAXAHTKZ-UHFFFAOYSA-N	1	0	224.283	2.273	1	5		BEBFRO
c1ccc(N2CC[N+]3(CCCC3)CC2)cc1	ZINC000028961628	132312168	/nfs/dbraw/zinc/31/21/68/132312168.db2.gz	VBZMITPDCWAUTL-UHFFFAOYSA-N	1	0	217.336	2.117	1	5		BEBFRO
C[N@@+]12CC[C@@H](C1)[C@]1(CC(c3ccccc3)=NO1)C2	ZINC000254120111	717169798	/nfs/dbraw/zinc/16/97/98/717169798.db2.gz	REZGQUOWFNPBPI-JLJPHGGASA-N	1	0	243.330	2.030	1	5		BEBFRO
CCN1CC[N@+](C)(CC)Cc2ccccc21	ZINC000256006111	717174198	/nfs/dbraw/zinc/17/41/98/717174198.db2.gz	VDJORYMTZYKGRO-INIZCTEOSA-N	1	0	219.352	2.493	1	5		BEBFRO
C[C@@]1(O)[C@@]2(c3ccccc3)CC[N+]1(C)CCC2	ZINC000005813413	717101633	/nfs/dbraw/zinc/10/16/33/717101633.db2.gz	YGYUQTZBAADAQV-YGFGXBMJSA-N	1	0	232.347	2.277	1	5		BEBFRO
CC[N+]1(CC)CCN(c2ccccc2)CC1	ZINC000035858116	717125077	/nfs/dbraw/zinc/12/50/77/717125077.db2.gz	UWKHRAOGECLHFC-UHFFFAOYSA-N	1	0	219.352	2.363	1	5		BEBFRO
C[n+]1c2ccccc2cc2cc(N)ccc21	ZINC000005764921	188102553	/nfs/dbraw/zinc/10/25/53/188102553.db2.gz	RXELMKZNPCBWLG-UHFFFAOYSA-N	1	0	209.272	2.400	1	5		BEBFRO
C[N+]1([C@H]2OC(=O)c3ccccc32)CCCC1	ZINC000040498359	717127120	/nfs/dbraw/zinc/12/71/20/717127120.db2.gz	ZHFWELOWTAQQAO-LBPRGKRZSA-N	1	0	218.276	2.096	1	5		BEBFRO
C[N+]12CC[C@@H](C1)[C@]1(CC(c3ccccc3)=NO1)C2	ZINC000073162980	717134107	/nfs/dbraw/zinc/13/41/07/717134107.db2.gz	REZGQUOWFNPBPI-JENVPCQVSA-N	1	0	243.330	2.030	1	5		BEBFRO
CC[C@H](C)C(=O)OC[N@@+]1(C)CCC[C@H]1C	ZINC000253647973	717166735	/nfs/dbraw/zinc/16/67/35/717166735.db2.gz	UVXKUJXYXSGEAJ-DMDPSCGWSA-N	1	0	214.329	2.162	1	5		BEBFRO
OCC[n+]1c2ccccc2cc2ccccc21	ZINC000169337973	183100260	/nfs/dbraw/zinc/10/02/60/183100260.db2.gz	IASTZUIGNPGBKC-UHFFFAOYSA-N	1	0	224.283	2.273	1	5		BEBFRO
C[C@@]1(O)[C@]2(c3ccccc3)CC[N+]1(C)CCC2	ZINC000001618263	717088486	/nfs/dbraw/zinc/08/84/86/717088486.db2.gz	YGYUQTZBAADAQV-YSPPHNQVSA-N	1	0	232.347	2.277	1	5		BEBFRO
CC[C@@H](C)C(=O)OC[N+]12CCC(CC1)CC2	ZINC000027526638	717114580	/nfs/dbraw/zinc/11/45/80/717114580.db2.gz	XSDCQXYYMLOPIZ-LKSINWNRSA-N	1	0	226.340	2.164	1	5		BEBFRO
C[N+]1(C)CCNc2ccc(Cl)cc2C1	ZINC000169316912	717155508	/nfs/dbraw/zinc/15/55/08/717155508.db2.gz	QVPWIWLACWDIQJ-UHFFFAOYSA-N	1	0	211.716	2.342	1	5		BEBFRO
C[N+]1(C)CCN(c2cccc(Cl)c2)CC1	ZINC000013470055	132321672	/nfs/dbraw/zinc/32/16/72/132321672.db2.gz	DTYKVEZLDMEWGZ-UHFFFAOYSA-N	1	0	225.743	2.236	1	5		BEBFRO
CCC(=O)Oc1cccc([N+](C)(C)C)c1	ZINC000013605082	168251278	/nfs/dbraw/zinc/25/12/78/168251278.db2.gz	LWTBLXRZFDITBS-UHFFFAOYSA-N	1	0	208.281	2.199	1	5		BEBFRO
C[N+]1(CCO)CCC(c2ccccc2)CC1	ZINC000028235916	177488177	/nfs/dbraw/zinc/48/81/77/177488177.db2.gz	AULNTOCWDZOTAB-UHFFFAOYSA-N	1	0	220.336	2.003	1	5		BEBFRO
CC(C)(CC[N+](C)(C)C)N(Cl)Cl	ZINC000068205012	717133128	/nfs/dbraw/zinc/13/31/28/717133128.db2.gz	KNPILDOVPCVQTM-UHFFFAOYSA-N	1	0	214.160	2.471	1	5		BEBFRO
C[N+]1(C)CCC[C@@]2(CC(c3ccccc3)=NO2)C1	ZINC000073161592	717133573	/nfs/dbraw/zinc/13/35/73/717133573.db2.gz	YZRZDRSEIDNRQE-OAHLLOKOSA-N	1	0	245.346	2.420	1	5		BEBFRO
C[N+]1(C)CCC[C@]2(CC(c3ccccc3)=NO2)C1	ZINC000073161587	717133745	/nfs/dbraw/zinc/13/37/45/717133745.db2.gz	YZRZDRSEIDNRQE-HNNXBMFYSA-N	1	0	245.346	2.420	1	5		BEBFRO
CC(C)(C)SC(=O)OCC[N+](C)(C)C	ZINC000026823343	166688630	/nfs/dbraw/zinc/68/86/30/166688630.db2.gz	HZKGABRDJWAJTG-UHFFFAOYSA-N	1	0	220.358	2.361	1	5		BEBFRO
CC[C@H](C)C(=O)OC[N+]12CCC(CC1)CC2	ZINC000027526640	171256431	/nfs/dbraw/zinc/25/64/31/171256431.db2.gz	XSDCQXYYMLOPIZ-DCBWTQNWSA-N	1	0	226.340	2.164	1	5		BEBFRO
CCN1CC[N@@+](C)(CC)Cc2ccccc21	ZINC000256006112	717174221	/nfs/dbraw/zinc/17/42/21/717174221.db2.gz	VDJORYMTZYKGRO-MRXNPFEDSA-N	1	0	219.352	2.493	1	5		BEBFRO
CC(=O)Oc1ccc(C)c([N+](C)(C)C)c1	ZINC000013605079	717108680	/nfs/dbraw/zinc/10/86/80/717108680.db2.gz	CKKVAQWWMPPXLE-UHFFFAOYSA-N	1	0	208.281	2.117	1	5		BEBFRO
C[N+]12CCC(CC1)[C@H]([C@@H]1Cc3ccccc3O1)C2	ZINC000013740336	717109180	/nfs/dbraw/zinc/10/91/80/717109180.db2.gz	NVLQLYXINYEGFX-PWDHUQTKSA-N	1	0	244.358	2.477	1	5		BEBFRO
Cc1cc2c(c([N+](=O)[O-])c1)N[C@H]1CC[N@@H+](C)C[C@@H]21	ZINC000028572800	178283761	/nfs/dbraw/zinc/28/37/61/178283761.db2.gz	XQECICYHRAWQOK-QWRGUYRKSA-N	1	0	247.298	2.116	1	5		BEBFRO
c1ccc(CCN2CC[N+]3(CCCC3)CC2)cc1	ZINC000028961708	183393520	/nfs/dbraw/zinc/39/35/20/183393520.db2.gz	HHGZLZBTNVOHPB-UHFFFAOYSA-N	1	0	245.390	2.155	1	5		BEBFRO