smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C/C=C/C=C\C(=O)NC[C@@H]1CCC[NH2+]C1	ZINC000217462777	187904427	/nfs/dbraw/zinc/90/44/27/187904427.db2.gz	UDZMSFCCBIFGIR-XPILNJTPSA-N	1	0	208.305	1.235	50	70		BDIARO
CC/C=C(\C)C(=O)NC[C@@H]1CCC[NH2+]C1	ZINC000217462221	388373935	/nfs/dbraw/zinc/37/39/35/388373935.db2.gz	NFKVRSYKBWFTIP-IGLBNKAOSA-N	1	0	210.321	1.459	50	70		BDIARO
[NH3+]C[C@@H]1CCCN1C(=O)c1ccc2n[nH]cc2c1	ZINC000160275067	387029750	/nfs/dbraw/zinc/02/97/50/387029750.db2.gz	OUFWWROETINZSA-NSHDSACASA-N	1	0	244.298	1.126	50	70		BDIARO
CC/C=C(\C)C(=O)NC[C@H]1CCC[NH2+]C1	ZINC000217462290	388570020	/nfs/dbraw/zinc/57/00/20/388570020.db2.gz	NFKVRSYKBWFTIP-UAWPZABVSA-N	1	0	210.321	1.459	50	70		BDIARO
CCNC(=[NH2+])N1CCS[C@@H](CC)C1	ZINC000160199237	170041876	/nfs/dbraw/zinc/04/18/76/170041876.db2.gz	CCNAUYDJKGPSKW-QMMMGPOBSA-N	1	0	201.339	1.358	50	70		BDIARO
CCc1ncnc(NC2CC[NH+](C)CC2)c1F	ZINC000217960111	172031584	/nfs/dbraw/zinc/03/15/84/172031584.db2.gz	GYOWYIJYOWFFGR-UHFFFAOYSA-N	1	0	238.310	1.684	50	70		BDIARO
[NH3+]Cc1ccc(OC2CCC(=O)CC2)nc1	ZINC000217431383	388372999	/nfs/dbraw/zinc/37/29/99/388372999.db2.gz	YTINAOAZNBFNOQ-UHFFFAOYSA-N	1	0	220.272	1.431	50	70		BDIARO
Cc1ccc2c(c1)O[C@@H](C)CN2C(=O)[C@H](C)[NH3+]	ZINC000160773716	132231892	/nfs/dbraw/zinc/23/18/92/132231892.db2.gz	IYDIBBDZPYHOBP-UWVGGRQHSA-N	1	0	234.299	1.456	50	70		BDIARO
C[NH2+]C[C@H]1CCCN1C(=O)/C=C/c1ccccn1	ZINC000161215781	363437490	/nfs/dbraw/zinc/43/74/90/363437490.db2.gz	GCVNLIKEUKRCOS-SBDDDAINSA-N	1	0	245.326	1.305	50	70		BDIARO
CCC[C@@H](C(=O)Nc1cn[nH]c1)[NH+](C)C	ZINC000159830449	169346434	/nfs/dbraw/zinc/34/64/34/169346434.db2.gz	ACKMNVIQVJDMHI-VIFPVBQESA-N	1	0	210.281	1.079	50	70		BDIARO
Cc1ccc2c(c1)O[C@@H](C)CN2C(=O)[C@@H](C)[NH3+]	ZINC000160774499	132231590	/nfs/dbraw/zinc/23/15/90/132231590.db2.gz	IYDIBBDZPYHOBP-VHSXEESVSA-N	1	0	234.299	1.456	50	70		BDIARO
CC[N@H+](Cc1ccc(CO)cc1)C(C)(C)CO	ZINC000160053097	353123522	/nfs/dbraw/zinc/12/35/22/353123522.db2.gz	LJMQUXPCXAVGLM-UHFFFAOYSA-N	1	0	237.343	1.772	50	70		BDIARO
CC[C@H]([NH3+])C(=O)N[C@H]1CCC[C@@H](SC)C1	ZINC000161124483	388536144	/nfs/dbraw/zinc/53/61/44/388536144.db2.gz	KVNJSHCJVWKDGP-AEJSXWLSSA-N	1	0	230.377	1.514	50	70		BDIARO
Cc1ccccc1[C@@H]1CN(C(=O)[C@@H](C)[NH3+])CCO1	ZINC000160840620	358956784	/nfs/dbraw/zinc/95/67/84/358956784.db2.gz	VCFGDRIRKUPMJN-YPMHNXCESA-N	1	0	248.326	1.242	50	70		BDIARO
Cc1ccnc(N[C@@H]2CC[N@@H+]3CCCC[C@@H]23)n1	ZINC000217411571	385883423	/nfs/dbraw/zinc/88/34/23/385883423.db2.gz	GMEVBTZDVBCRCS-NEPJUHHUSA-N	1	0	232.331	1.824	50	70		BDIARO
Cc1ccc2c(c1)O[C@H](C)CN2C(=O)[C@H](C)[NH3+]	ZINC000160773585	132231860	/nfs/dbraw/zinc/23/18/60/132231860.db2.gz	IYDIBBDZPYHOBP-ZJUUUORDSA-N	1	0	234.299	1.456	50	70		BDIARO
Cc1ccc2c(c1)O[C@H](C)CN2C(=O)[C@@H](C)[NH3+]	ZINC000160774372	132231916	/nfs/dbraw/zinc/23/19/16/132231916.db2.gz	IYDIBBDZPYHOBP-NXEZZACHSA-N	1	0	234.299	1.456	50	70		BDIARO
[NH3+][C@@H]1CCN(C(=O)[C@H]2C[C@H]2C2CCCCC2)C1	ZINC000160196582	386471112	/nfs/dbraw/zinc/47/11/12/386471112.db2.gz	FVFSLHJEMSTULN-AGIUHOORSA-N	1	0	236.359	1.762	50	70		BDIARO
[NH3+][C@@H]1CCN(C(=O)[C@@H]2C[C@@H]2C2CCCCC2)C1	ZINC000160196922	386470712	/nfs/dbraw/zinc/47/07/12/386470712.db2.gz	FVFSLHJEMSTULN-JHJVBQTASA-N	1	0	236.359	1.762	50	70		BDIARO
Cc1ccnc(N[C@H]2CC[N@@H+]3CCCC[C@@H]23)n1	ZINC000217411639	385883335	/nfs/dbraw/zinc/88/33/35/385883335.db2.gz	GMEVBTZDVBCRCS-RYUDHWBXSA-N	1	0	232.331	1.824	50	70		BDIARO
COc1cccc2c(=O)c(C[NH+](C)C)c(C)[nH]c12	ZINC000217428352	175298318	/nfs/dbraw/zinc/29/83/18/175298318.db2.gz	KAXOTFARINGDDO-UHFFFAOYSA-N	1	0	246.310	1.907	50	70		BDIARO
[NH3+]C[C@H]1CCCN1C(=O)/C=C/c1ccccc1F	ZINC000160125686	353143365	/nfs/dbraw/zinc/14/33/65/353143365.db2.gz	HGOAICLRUYUWHT-ABZNLYFFSA-N	1	0	248.301	1.789	50	70		BDIARO
C/C=C(\C)C[N@@H+]1CCCn2nc(CO)cc2C1	ZINC000217673425	188179295	/nfs/dbraw/zinc/17/92/95/188179295.db2.gz	WVSLMYNZKSUIJQ-QDEBKDIKSA-N	1	0	235.331	1.547	50	70		BDIARO
COC[C@@H]1CCC[N@@H+]1Cc1ccc(N(C)C)nc1	ZINC000217068667	488029326	/nfs/dbraw/zinc/02/93/26/488029326.db2.gz	MAFWJTLLCZIKFR-ZDUSSCGKSA-N	1	0	249.358	1.758	50	70		BDIARO
[NH3+][C@@H]1CCN(C(=O)CCc2ccsc2)C1	ZINC000160184741	181587056	/nfs/dbraw/zinc/58/70/56/181587056.db2.gz	XXQUKYOYAFXDAJ-SNVBAGLBSA-N	1	0	224.329	1.240	50	70		BDIARO
CCCOc1ccccc1C(=O)N[C@H]1CC[NH2+]C1	ZINC000218526500	169327068	/nfs/dbraw/zinc/32/70/68/169327068.db2.gz	MQFXMZURTRLSMB-NSHDSACASA-N	1	0	248.326	1.567	50	70		BDIARO
CC[N@H+](Cc1ccc(OC)nc1)C(C)(C)CO	ZINC000159724056	350985978	/nfs/dbraw/zinc/98/59/78/350985978.db2.gz	BYSXXJNKJLIPRH-UHFFFAOYSA-N	1	0	238.331	1.683	50	70		BDIARO
Cc1ccccc1[C@H]1CN(C(=O)[C@@H](C)[NH3+])CCO1	ZINC000160840760	358956808	/nfs/dbraw/zinc/95/68/08/358956808.db2.gz	VCFGDRIRKUPMJN-DGCLKSJQSA-N	1	0	248.326	1.242	50	70		BDIARO
C[NH2+]C[C@@H]1CCCN1C(=O)c1oc(C)cc1C	ZINC000161208720	173368659	/nfs/dbraw/zinc/36/86/59/173368659.db2.gz	JLLBQEBBDUVKRO-NSHDSACASA-N	1	0	236.315	1.720	50	70		BDIARO
CC[C@H](C)[C@H]([NH3+])C(=O)N(C)CCSC	ZINC000159597337	171393155	/nfs/dbraw/zinc/39/31/55/171393155.db2.gz	OBSADOCXFLGHPT-IUCAKERBSA-N	1	0	218.366	1.181	50	70		BDIARO
C[N@@H+]1CCn2nc([C@H](O)c3ccccc3)cc2C1	ZINC000217002626	173175685	/nfs/dbraw/zinc/17/56/85/173175685.db2.gz	RQDGLNYZJNMCED-CQSZACIVSA-N	1	0	243.310	1.410	50	70		BDIARO
CC[C@H]([NH3+])C(=O)N[C@H]1CCC[C@H](SC)C1	ZINC000161124272	388536323	/nfs/dbraw/zinc/53/63/23/388536323.db2.gz	KVNJSHCJVWKDGP-GUBZILKMSA-N	1	0	230.377	1.514	50	70		BDIARO
COC(C[N@@H+]1CCC2(CCCC2)C1)OC	ZINC000161318296	388551674	/nfs/dbraw/zinc/55/16/74/388551674.db2.gz	GOESAAGZTNRBKN-UHFFFAOYSA-N	1	0	213.321	1.871	50	70		BDIARO
C[NH2+]C[C@H]1CCCN1C(=O)c1oc(C)cc1C	ZINC000161208584	173379738	/nfs/dbraw/zinc/37/97/38/173379738.db2.gz	JLLBQEBBDUVKRO-LLVKDONJSA-N	1	0	236.315	1.720	50	70		BDIARO
CC[C@H]([NH3+])C(=O)N[C@@H]1CCC[C@@H](SC)C1	ZINC000161124396	388536137	/nfs/dbraw/zinc/53/61/37/388536137.db2.gz	KVNJSHCJVWKDGP-BBBLOLIVSA-N	1	0	230.377	1.514	50	70		BDIARO
C/C(=C/C(=O)N1CC[C@@H]([NH3+])C1)c1ccccc1F	ZINC000160211636	353724543	/nfs/dbraw/zinc/72/45/43/353724543.db2.gz	FHMNXXQNHIWCAC-HIJJYWJESA-N	1	0	248.301	1.789	50	70		BDIARO
C[NH2+]C[C@@H]1CCCN1C(=O)/C=C/c1ccccn1	ZINC000161215672	363436792	/nfs/dbraw/zinc/43/67/92/363436792.db2.gz	GCVNLIKEUKRCOS-GWJCSSMESA-N	1	0	245.326	1.305	50	70		BDIARO
[NH3+]C[C@H]1CCCN1C(=O)c1ccc2n[nH]cc2c1	ZINC000160274918	387027656	/nfs/dbraw/zinc/02/76/56/387027656.db2.gz	OUFWWROETINZSA-LLVKDONJSA-N	1	0	244.298	1.126	50	70		BDIARO
C[N@@H+]1CCn2nc([C@@H](O)c3ccccc3)cc2C1	ZINC000217002613	173175639	/nfs/dbraw/zinc/17/56/39/173175639.db2.gz	RQDGLNYZJNMCED-AWEZNQCLSA-N	1	0	243.310	1.410	50	70		BDIARO
C[NH+](C)[C@H]1CCN(C(=O)N2CCCCCC2)C1	ZINC000160554788	357061091	/nfs/dbraw/zinc/06/10/91/357061091.db2.gz	YPXHRAVGGAWMFN-LBPRGKRZSA-N	1	0	239.363	1.618	50	70		BDIARO
Cc1ccccc1[C@@H]1CN(C(=O)[C@H](C)[NH3+])CCO1	ZINC000160839995	358957414	/nfs/dbraw/zinc/95/74/14/358957414.db2.gz	VCFGDRIRKUPMJN-AAEUAGOBSA-N	1	0	248.326	1.242	50	70		BDIARO
CC[C@@H](C)[C@@H]([NH3+])C(=O)N(C)CCSC	ZINC000159597462	385673814	/nfs/dbraw/zinc/67/38/14/385673814.db2.gz	OBSADOCXFLGHPT-RKDXNWHRSA-N	1	0	218.366	1.181	50	70		BDIARO
CC[NH+]1CCN(c2ccccc2C(=O)OC)CC1	ZINC000217043993	385876837	/nfs/dbraw/zinc/87/68/37/385876837.db2.gz	BPRGPHKGLDKAFH-UHFFFAOYSA-N	1	0	248.326	1.615	50	70		BDIARO
CC[C@H]([NH3+])C(=O)N[C@@H]1CCC[C@H](SC)C1	ZINC000161124160	388536091	/nfs/dbraw/zinc/53/60/91/388536091.db2.gz	KVNJSHCJVWKDGP-UTLUCORTSA-N	1	0	230.377	1.514	50	70		BDIARO
CCSC[C@H](C)N1CCC[NH2+]CC1	ZINC000159495769	388017833	/nfs/dbraw/zinc/01/78/33/388017833.db2.gz	YELSOHRDLDBEHU-JTQLQIEISA-N	1	0	202.367	1.423	50	70		BDIARO
CC(C)Cc1cc(C[N@@H+]2CCC[C@H]2CO)[nH]n1	ZINC000218748599	191131986	/nfs/dbraw/zinc/13/19/86/191131986.db2.gz	PIBOVFKUMDVPLT-ZDUSSCGKSA-N	1	0	237.347	1.565	50	70		BDIARO
Cc1ccccc1[C@H]1CN(C(=O)[C@H](C)[NH3+])CCO1	ZINC000160840121	358956791	/nfs/dbraw/zinc/95/67/91/358956791.db2.gz	VCFGDRIRKUPMJN-WCQYABFASA-N	1	0	248.326	1.242	50	70		BDIARO
[NH3+][C@@H]1CCN(C(=O)[C@@H]2C[C@H]2C2CCCCC2)C1	ZINC000160196807	181586777	/nfs/dbraw/zinc/58/67/77/181586777.db2.gz	FVFSLHJEMSTULN-FRRDWIJNSA-N	1	0	236.359	1.762	50	70		BDIARO
CCNC(=[NH2+])N1CCS[C@H](CC)C1	ZINC000160199118	170041675	/nfs/dbraw/zinc/04/16/75/170041675.db2.gz	CCNAUYDJKGPSKW-MRVPVSSYSA-N	1	0	201.339	1.358	50	70		BDIARO
C[NH+](C)[C@@H]1CCN(C(=O)N2CCCCCC2)C1	ZINC000160554648	357061186	/nfs/dbraw/zinc/06/11/86/357061186.db2.gz	YPXHRAVGGAWMFN-GFCCVEGCSA-N	1	0	239.363	1.618	50	70		BDIARO
CCCCN1C(=O)CC[C@@H]2C[NH2+]CC[C@@H]21	ZINC000159947450	168824971	/nfs/dbraw/zinc/82/49/71/168824971.db2.gz	NUPKNVOGCMITSD-MNOVXSKESA-N	1	0	210.321	1.387	50	70		BDIARO
CC[C@@H](C)[C@H]([NH3+])C(=O)N(C)CCSC	ZINC000159597197	385672656	/nfs/dbraw/zinc/67/26/56/385672656.db2.gz	OBSADOCXFLGHPT-BDAKNGLRSA-N	1	0	218.366	1.181	50	70		BDIARO
CC/C=C(\C)C(=O)NCC1CC[NH2+]CC1	ZINC000217468034	388374106	/nfs/dbraw/zinc/37/41/06/388374106.db2.gz	GLOIXTODOGQHQE-ONNFQVAWSA-N	1	0	210.321	1.459	50	70		BDIARO
CCC[C@H](C(=O)Nc1cn[nH]c1)[NH+](C)C	ZINC000159830582	169467855	/nfs/dbraw/zinc/46/78/55/169467855.db2.gz	ACKMNVIQVJDMHI-SECBINFHSA-N	1	0	210.281	1.079	50	70		BDIARO
[NH3+][C@@H]1CCN(C(=O)[C@H]2C[C@@H]2C2CCCCC2)C1	ZINC000160196702	181587453	/nfs/dbraw/zinc/58/74/53/181587453.db2.gz	FVFSLHJEMSTULN-UPJWGTAASA-N	1	0	236.359	1.762	50	70		BDIARO
CCCOc1ccccc1C(=O)N[C@@H]1CC[NH2+]C1	ZINC000218526434	169326729	/nfs/dbraw/zinc/32/67/29/169326729.db2.gz	MQFXMZURTRLSMB-LLVKDONJSA-N	1	0	248.326	1.567	50	70		BDIARO
[NH3+]C[C@@H]1CCCN1C(=O)/C=C/c1ccccc1F	ZINC000160125827	353143520	/nfs/dbraw/zinc/14/35/20/353143520.db2.gz	HGOAICLRUYUWHT-GUOLPTJISA-N	1	0	248.301	1.789	50	70		BDIARO
CCSC[C@@H](C)N1CCC[NH2+]CC1	ZINC000159495620	388018629	/nfs/dbraw/zinc/01/86/29/388018629.db2.gz	YELSOHRDLDBEHU-SNVBAGLBSA-N	1	0	202.367	1.423	50	70		BDIARO