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(=O)OC[N+]1(C)CCCC1)(c1ccccc1)c1ccccc1	ZINC000027548207	717114562	/nfs/dbraw/zinc/11/45/62/717114562.db2.gz	MCBPANZHPUFPHL-UHFFFAOYSA-N	1	0	324.444	3.734	1	5		DHBFRO
C[N+]1(C)CCC[C@@H](COC(=O)c2ccccc2-c2ccccc2)C1	ZINC000082155481	717135485	/nfs/dbraw/zinc/13/54/85/717135485.db2.gz	DMOZCNCWTVAMKU-QGZVFWFLSA-N	1	0	324.444	3.997	1	5		DHBFRO
CCCCNc1ccc(C(=O)OCC[N+](C)(C)CCCC)cc1	ZINC000013672784	181876586	/nfs/dbraw/zinc/87/65/86/181876586.db2.gz	GVEZNLXUGOVBIY-UHFFFAOYSA-O	1	0	321.485	3.932	1	5		DHBFRO
C[N+]12CCC(C(O)(c3ccccc3)c3ccccc3)(CC1)CC2	ZINC000040917779	183148265	/nfs/dbraw/zinc/14/82/65/183148265.db2.gz	ANXQLTHEITYXMU-UHFFFAOYSA-N	1	0	308.445	3.553	1	5		DHBFRO
C[C@@](C(=O)O[C@@H]1CC[N+](C)(C)C1)(c1ccccc1)C1CCCC1	ZINC000035032329	717125363	/nfs/dbraw/zinc/12/53/63/717125363.db2.gz	QWTPESUAWMGMNI-UYAOXDASSA-N	1	0	316.465	3.526	1	5		DHBFRO
CC[N@+]1(C)CC[C@H](OC(=O)[C@@H](c2ccccc2)C2CCCC2)C1	ZINC000256069104	717175027	/nfs/dbraw/zinc/17/50/27/717175027.db2.gz	ALFZXSYVXNSOBR-IRFCIJBXSA-N	1	0	316.465	3.742	1	5		DHBFRO
CCc1cc2c3c(cc[n+]2nc1CC)c1ccc(OC)cc1n3C	ZINC000026579358	182447708	/nfs/dbraw/zinc/44/77/08/182447708.db2.gz	RPCPHRZZHOMHGI-UHFFFAOYSA-N	1	0	320.416	3.599	1	5		DHBFRO
CC[N+]1(C)CC[C@H](OC(=O)[C@H](c2ccccc2)C2CCCC2)C1	ZINC000000000198	717087843	/nfs/dbraw/zinc/08/78/43/717087843.db2.gz	ALFZXSYVXNSOBR-KTVLMBSMSA-N	1	0	316.465	3.742	1	5		DHBFRO
C/C=C1\C[N+]2(C)[C@H]3C[C@@H]1[C@H](COC)[C@@H]2Cc1c2ccccc2[nH]c13	ZINC000238746357	717162142	/nfs/dbraw/zinc/16/21/42/717162142.db2.gz	PRGKEDSKPDIDRJ-RTRYERLHSA-N	1	0	323.460	3.823	1	5		DHBFRO
O=[N+]([O-])c1cccc(COc2cccc(C[NH+]3CCCC3)c2)c1	ZINC000061936354	184196981	/nfs/dbraw/zinc/19/69/81/184196981.db2.gz	YATSPJOTASLNGK-UHFFFAOYSA-N	1	0	312.369	3.770	3	5		DHBFRO
Oc1ccc2c(c1)c1ccccc1c1c2[C@H](O)[C@@H]2CCC[N@@H+]2C1	ZINC000066259098	184399250	/nfs/dbraw/zinc/39/92/50/184399250.db2.gz	SOAYCUPONIFPGN-AZUAARDMSA-N	1	0	305.377	3.710	1	5		DHBFRO
CC(C)[N+](C)(C)C[C@@H](O)COc1ccccc1C1CCCCC1	ZINC000038192514	717126353	/nfs/dbraw/zinc/12/63/53/717126353.db2.gz	JCSHTRLNTUPPOJ-GOSISDBHSA-N	1	0	320.497	3.959	1	5		DHBFRO
C[N+]1(COC(=O)[C@@H](c2ccccc2)C2CCCC2)CCCC1	ZINC000027546500	717114624	/nfs/dbraw/zinc/11/46/24/717114624.db2.gz	DYFZSSXWZMKONZ-SFHVURJKSA-N	1	0	302.438	3.702	1	5		DHBFRO
Cc1cc(C)c2c(=[NH2+])c3ccccc3n(CCCCCCO)c2n1	ZINC000005582160	181260474	/nfs/dbraw/zinc/26/04/74/181260474.db2.gz	UQSPFMIFABHKSY-UHFFFAOYSA-N	1	0	323.440	3.839	1	5		DHBFRO
CC(=O)O[C@@H]1CCCC[C@H]1[N+]1(C)CCC(c2ccccc2)CC1	ZINC000028239574	717115632	/nfs/dbraw/zinc/11/56/32/717115632.db2.gz	FWAOTPDCPOLQQM-JWFWCLOMSA-N	1	0	316.465	3.885	1	5		DHBFRO
C[N+]1(CN=S(=O)(c2ccccc2)c2ccccc2)CCCC1	ZINC000034778460	717124760	/nfs/dbraw/zinc/12/47/60/717124760.db2.gz	HVMFYOIOLNAWNH-UHFFFAOYSA-N	1	0	315.462	3.771	1	5		DHBFRO
CC[N+]12CCC(C(O)(c3ccccc3)c3ccccc3)(CC1)CC2	ZINC000034661064	717124796	/nfs/dbraw/zinc/12/47/96/717124796.db2.gz	NOTBRYDRAGBFHH-UHFFFAOYSA-N	1	0	322.472	3.943	1	5		DHBFRO
CC[N+](CC)(CC)COC(=O)C1(c2ccccc2)CCCC1	ZINC000027546754	717114841	/nfs/dbraw/zinc/11/48/41/717114841.db2.gz	VWHXLPBFAGCUFJ-UHFFFAOYSA-N	1	0	304.454	3.876	1	5		DHBFRO
C[N+](C)(C)Cc1cn(Cc2ccc3c(c2)OCO3)c2ccccc12	ZINC000103300516	717146906	/nfs/dbraw/zinc/14/69/06/717146906.db2.gz	GTNRZJMFCIFCRI-UHFFFAOYSA-N	1	0	323.416	3.625	1	5		DHBFRO
[NH3+]CCc1c2c(c3[nH]ccc4c5ccccc5nc1c43)OCS2	ZINC000040863563	183144664	/nfs/dbraw/zinc/14/46/64/183144664.db2.gz	TWEAHXLHBWIDGZ-UHFFFAOYSA-N	1	0	321.405	3.813	1	5		DHBFRO
CC[N@+]1(C)CC[C@@H](OC(=O)[C@@H](c2ccccc2)C2CCCC2)C1	ZINC000256069107	717175067	/nfs/dbraw/zinc/17/50/67/717175067.db2.gz	ALFZXSYVXNSOBR-SVFBPWRDSA-N	1	0	316.465	3.742	1	5		DHBFRO
C[C@H]1c2cnccc2C[C@H]2c3[nH]c4ccccc4c3CC[N+]12C	ZINC000005159351	717098743	/nfs/dbraw/zinc/09/87/43/717098743.db2.gz	KXNXUEUDDUKJMK-KOUIWSPISA-N	1	0	304.417	3.924	1	5		DHBFRO
C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(c1ccccc1)CC[N+]2(C)C	ZINC000169324890	717155500	/nfs/dbraw/zinc/15/55/00/717155500.db2.gz	VTKBPVRIFVCHIU-IWMITWMQSA-O	1	0	308.445	3.719	1	5		DHBFRO
CC[N+]1(C)CC[C@H](OC(=O)[C@@H](c2ccccc2)C2CCCC2)C1	ZINC000005688403	181272963	/nfs/dbraw/zinc/27/29/63/181272963.db2.gz	ALFZXSYVXNSOBR-CHEUHSMRSA-N	1	0	316.465	3.742	1	5	in-man	DHBFRO
CCN(CC)c1ccc2nc3c(ccc4ccccc43)[o+]c2c1	ZINC000005955180	181300776	/nfs/dbraw/zinc/30/07/76/181300776.db2.gz	IXYMKBMHKIJBCD-UHFFFAOYSA-N	1	0	303.385	3.898	1	5		DHBFRO
c1ccc2c(c1)oc1c2c2ccccc2nc1N1CC[NH2+]CC1	ZINC000013742133	134515480	/nfs/dbraw/zinc/51/54/80/134515480.db2.gz	QHAKQBRGFNJPJC-UHFFFAOYSA-N	1	0	303.365	3.544	1	5		DHBFRO
CC(C)[N+](C)(C)C[C@H](O)COc1ccccc1C1CCCCC1	ZINC000038192513	717126325	/nfs/dbraw/zinc/12/63/25/717126325.db2.gz	JCSHTRLNTUPPOJ-SFHVURJKSA-N	1	0	320.497	3.959	1	5		DHBFRO
C[C@@H]1c2cnccc2C[C@H]2c3[nH]c4ccccc4c3CC[N+]12C	ZINC000014585749	717110632	/nfs/dbraw/zinc/11/06/32/717110632.db2.gz	KXNXUEUDDUKJMK-DBRZSTJRSA-N	1	0	304.417	3.924	1	5		DHBFRO
C[N+]1(COC(=O)[C@H](c2ccccc2)C2CCCC2)CCCC1	ZINC000027546497	717114530	/nfs/dbraw/zinc/11/45/30/717114530.db2.gz	DYFZSSXWZMKONZ-GOSISDBHSA-N	1	0	302.438	3.702	1	5		DHBFRO
C[N@@H+]1CCC[C@H]1CCNc1ccc2oc3ccccc3c(=O)c2c1	ZINC000015935764	182026009	/nfs/dbraw/zinc/02/60/09/182026009.db2.gz	HWMYZAFWKLKYER-HNNXBMFYSA-N	1	0	322.408	3.842	3	5		DHBFRO
C[N+]1(Cc2ccccc2)CCC2(CC1)COC(=O)c1ccccc12	ZINC000040651347	183113964	/nfs/dbraw/zinc/11/39/64/183113964.db2.gz	CJYSVOCPBKZFDV-UHFFFAOYSA-N	1	0	322.428	3.535	1	5		DHBFRO
O=[N+]([O-])c1ccc(COc2ccc(C[NH+]3CCCC3)cc2)cc1	ZINC000061936344	184196858	/nfs/dbraw/zinc/19/68/58/184196858.db2.gz	YRFSUOQVFITONK-UHFFFAOYSA-N	1	0	312.369	3.770	3	5		DHBFRO
CC[N+]1(C)CC[C@@H](OC(=O)[C@H](c2ccccc2)C2CCCC2)C1	ZINC000001842738	717089827	/nfs/dbraw/zinc/08/98/27/717089827.db2.gz	ALFZXSYVXNSOBR-AQFHOAJTSA-N	1	0	316.465	3.742	1	5		DHBFRO
CC[N@+]1(C)CC[C@H](OC(=O)[C@H](c2ccccc2)C2CCCC2)C1	ZINC000256069105	717174943	/nfs/dbraw/zinc/17/49/43/717174943.db2.gz	ALFZXSYVXNSOBR-QKNQBKEWSA-N	1	0	316.465	3.742	1	5		DHBFRO
COc1ccc(C[C@H]2c3sccc3CC[N+]2(C)C)cc1OC	ZINC000013648624	717109563	/nfs/dbraw/zinc/10/95/63/717109563.db2.gz	QQPFWLSAGMRDMO-HNNXBMFYSA-N	1	0	318.462	3.682	1	5		DHBFRO
CC[N+]1(C)CC[C@@H](OC(=O)[C@@H](c2ccccc2)C2CCCC2)C1	ZINC000005688404	181272720	/nfs/dbraw/zinc/27/27/20/181272720.db2.gz	ALFZXSYVXNSOBR-QSJYAPKHSA-N	1	0	316.465	3.742	1	5	in-man	DHBFRO
COc1ccc(C[C@@H]2c3sccc3CC[N+]2(C)C)cc1OC	ZINC000013648621	717109154	/nfs/dbraw/zinc/10/91/54/717109154.db2.gz	QQPFWLSAGMRDMO-OAHLLOKOSA-N	1	0	318.462	3.682	1	5		DHBFRO
CC(=O)O[C@H]1CCCC[C@@H]1[N+]1(C)CCC(c2ccccc2)CC1	ZINC000028239567	717115652	/nfs/dbraw/zinc/11/56/52/717115652.db2.gz	FWAOTPDCPOLQQM-OMYXNUHHSA-N	1	0	316.465	3.885	1	5		DHBFRO
C/C=C1/C[N+]23CCc4c([nH]c5cccc(OC)c54)[C@@H]2C[C@@H]1CC3	ZINC000197350423	717158838	/nfs/dbraw/zinc/15/88/38/717158838.db2.gz	RWZRKOGULMKPPF-NUISHVQASA-N	1	0	309.433	3.960	1	5		DHBFRO
CC(=O)O[C@@H]1CCCC[C@@H]1[N+]1(C)CCC(c2ccccc2)CC1	ZINC000028239559	717115036	/nfs/dbraw/zinc/11/50/36/717115036.db2.gz	FWAOTPDCPOLQQM-RKDVLTNBSA-N	1	0	316.465	3.885	1	5		DHBFRO
COc1ccc(Cn2cc(C[N+](C)(C)C)c3ccccc32)cc1	ZINC000103300501	717146933	/nfs/dbraw/zinc/14/69/33/717146933.db2.gz	BPZIMOQOVWSJKR-UHFFFAOYSA-N	1	0	309.433	3.904	1	5		DHBFRO
O=[N+]([O-])c1cccc(COc2ccccc2C[NH+]2CCCC2)c1	ZINC000061936349	184196905	/nfs/dbraw/zinc/19/69/05/184196905.db2.gz	DNLQQEUQPNRSGD-UHFFFAOYSA-N	1	0	312.369	3.770	3	5		DHBFRO
C[N+]1(C)CCC[C@H](COC(=O)c2ccccc2-c2ccccc2)C1	ZINC000082155479	717135275	/nfs/dbraw/zinc/13/52/75/717135275.db2.gz	DMOZCNCWTVAMKU-KRWDZBQOSA-N	1	0	324.444	3.997	1	5		DHBFRO
CCCCCCOc1ccc(C(=O)CC[NH+](C)C)cc1[N+](=O)[O-]	ZINC000042920308	183318029	/nfs/dbraw/zinc/31/80/29/183318029.db2.gz	SQAQWRILRQJLJZ-UHFFFAOYSA-N	1	0	322.405	3.688	1	5		DHBFRO
C[C@](C(=O)O[C@@H]1CC[N+](C)(C)C1)(c1ccccc1)C1CCCC1	ZINC000043132916	183339769	/nfs/dbraw/zinc/33/97/69/183339769.db2.gz	QWTPESUAWMGMNI-QUCCMNQESA-N	1	0	316.465	3.526	1	5		DHBFRO
CC[N@+]1(C)CC[C@@H](OC(=O)[C@H](c2ccccc2)C2CCCC2)C1	ZINC000256069106	717175014	/nfs/dbraw/zinc/17/50/14/717175014.db2.gz	ALFZXSYVXNSOBR-SFHLNBCPSA-N	1	0	316.465	3.742	1	5		DHBFRO
C[N@@H+]1CCC[C@@H]1CCNc1ccc2oc3ccccc3c(=O)c2c1	ZINC000015935763	182025954	/nfs/dbraw/zinc/02/59/54/182025954.db2.gz	HWMYZAFWKLKYER-OAHLLOKOSA-N	1	0	322.408	3.842	3	5		DHBFRO
CC[C@H]1C[N+]2(C)CCc3c4ccccc4[nH]c3[C@H]2C[C@@H]1CCO	ZINC000038792859	717126146	/nfs/dbraw/zinc/12/61/46/717126146.db2.gz	GQHMLAHWHZYXRK-FGEHUHIKSA-N	1	0	313.465	3.640	1	5		DHBFRO
C/C=C1/C[N+]2(C)[C@H]3C[C@@H]1[C@@H](COC)[C@@H]2Cc1c2ccccc2[nH]c13	ZINC000238771156	717163271	/nfs/dbraw/zinc/16/32/71/717163271.db2.gz	PRGKEDSKPDIDRJ-HSZFPFIUSA-N	1	0	323.460	3.823	1	5		DHBFRO
C[N@@H+]1CCC[C@@H]1CCNc1ccc2c(c1)oc1ccccc1c2=O	ZINC000015935760	182025475	/nfs/dbraw/zinc/02/54/75/182025475.db2.gz	HDPRCSYTSRPGLU-OAHLLOKOSA-N	1	0	322.408	3.842	3	5		DHBFRO
O=[N+]([O-])c1ccc(-c2cn3cccnc3[n+]2C2CCCCC2)cc1	ZINC000066113440	184390889	/nfs/dbraw/zinc/39/08/89/184390889.db2.gz	ODDPLYVTZXXMRR-UHFFFAOYSA-N	1	0	323.376	3.702	1	5		DHBFRO
C[N+](C)(C)CCc1cc2c(c3c4ccccc4ccc13)OCO2	ZINC000000344007	180762236	/nfs/dbraw/zinc/76/22/36/180762236.db2.gz	SUXCFKVPIRPDAQ-UHFFFAOYSA-N	1	0	308.401	3.970	1	5		DHBFRO
[NH3+]CCc1c2scnc2c2[nH]ccc3c4ccccc4nc1c32	ZINC000013432825	181849442	/nfs/dbraw/zinc/84/94/42/181849442.db2.gz	XQGLKIJVEQNZIJ-UHFFFAOYSA-N	1	0	318.405	3.980	1	5		DHBFRO
C[N@@H+]1CCC[C@H]1CCNc1ccc2c(c1)oc1ccccc1c2=O	ZINC000015935761	182025046	/nfs/dbraw/zinc/02/50/46/182025046.db2.gz	HDPRCSYTSRPGLU-HNNXBMFYSA-N	1	0	322.408	3.842	3	5		DHBFRO
C/C=C1/C[N+]2(C)[C@H]3C[C@@H]1[C@H](COC)[C@@H]2Cc1c2ccccc2[nH]c13	ZINC000085999486	717137429	/nfs/dbraw/zinc/13/74/29/717137429.db2.gz	PRGKEDSKPDIDRJ-DGAAEQQCSA-N	1	0	323.460	3.823	1	5		DHBFRO
COc1ccc2oc3nc4ccccc4c-3c(NCCC[NH3+])c2c1	ZINC000095573589	185380568	/nfs/dbraw/zinc/38/05/68/185380568.db2.gz	YHMDQBOVVJFYHM-UHFFFAOYSA-N	1	0	321.380	3.855	1	5		DHBFRO
O=[N+]([O-])c1ccc(O[C@@H](c2ccccc2)C2CC[NH2+]CC2)cc1	ZINC000013530869	181858425	/nfs/dbraw/zinc/85/84/25/181858425.db2.gz	MMHUEYFGJWFVND-SFHVURJKSA-N	1	0	312.369	3.715	1	5		DHBFRO
Cn1c2nc3ccccc3c-2c(NCCC[NH3+])c2ccccc21	ZINC000102995241	185428617	/nfs/dbraw/zinc/42/86/17/185428617.db2.gz	FZFFUHFHFGISQD-UHFFFAOYSA-N	1	0	304.397	3.592	1	5		DHBFRO
CC(=O)O[C@H]1CCCC[C@H]1[N+]1(C)CCC(c2ccccc2)CC1	ZINC000028239580	717115750	/nfs/dbraw/zinc/11/57/50/717115750.db2.gz	FWAOTPDCPOLQQM-YZDRJCRTSA-N	1	0	316.465	3.885	1	5		DHBFRO
CC[NH+](CC)CCCn1c2ccccc2c(=O)c2ccccc21	ZINC000040950471	183150513	/nfs/dbraw/zinc/15/05/13/183150513.db2.gz	KHFAFXFRTUHQNO-UHFFFAOYSA-N	1	0	308.425	3.887	1	5		DHBFRO