smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)C(C(=O)c2cccc([N+](=O)[O-])c2)[C@]12C(=O)Nc1ccccc12	ZINC000001315986	551640610	/nfs/dbraw/zinc/64/06/10/551640610.db2.gz	LJXNRCKOTYLNFS-QPPCPWFDSA-N	0	3	509.518	4.166	50	10		KICAHN
CCOc1ccc(N2C(=O)C3[C@H](C2=O)[C@H](c2ccc(N(C)C)cc2)NN3C(=O)c2cccc(Br)c2)cc1	ZINC000002959889	552233502	/nfs/dbraw/zinc/23/35/02/552233502.db2.gz	WNZSTZVIDAYJGH-DSITVLBTSA-N	0	3	563.452	4.174	50	10		KICAHN
CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1	ZINC000003873936	552421382	/nfs/dbraw/zinc/42/13/82/552421382.db2.gz	BLSQLHNBWJLIBQ-OZXSUGGESA-N	0	3	532.472	4.463	50	10	fda	KICAHN
COc1ccc(N2CCN(Cc3cccn3-c3nnc(N4CCN(C5CCCCC5)CC4)s3)CC2)cc1	ZINC000008597373	553092783	/nfs/dbraw/zinc/09/27/83/553092783.db2.gz	GEVOEZVNBZNZOA-UHFFFAOYSA-N	0	3	521.735	4.114	50	10		KICAHN
COc1ccc2c(c1)C=C[C@H]1N2[C@H](C(C)=O)C(C(=O)c2cccc([N+](=O)[O-])c2)[C@]12C(=O)Nc1ccccc12	ZINC000009009273	553199201	/nfs/dbraw/zinc/19/92/01/553199201.db2.gz	LJXNRCKOTYLNFS-GFQWBHFJSA-N	0	3	509.518	4.166	50	10		KICAHN
CCN(CC)CCOC(=O)c1ccc(NC(=O)CN2C(=O)/C(=C\c3ccc(OC)cc3)SC2=S)cc1	ZINC000011612127	553339181	/nfs/dbraw/zinc/33/91/81/553339181.db2.gz	LMTAMTNGZWOXJF-CJLVFECKSA-N	0	3	527.668	4.034	50	10		KICAHN
COC(=O)CC[C@H]1C[N@@H+](Cc2ccccc2[O-])CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1	ZINC000012244044	553354768	/nfs/dbraw/zinc/35/47/68/553354768.db2.gz	BNIRCAKRGHBXNZ-GBXCKJPGSA-N	0	3	505.581	4.377	50	10		KICAHN
COC(=O)CC[C@H]1C[N@H+](Cc2ccccc2[O-])CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1	ZINC000012244044	553354766	/nfs/dbraw/zinc/35/47/66/553354766.db2.gz	BNIRCAKRGHBXNZ-GBXCKJPGSA-N	0	3	505.581	4.377	50	10		KICAHN
COc1cccc(C[NH2+][C@H]2C[C@@H](C(=O)NCCc3ccccc3F)N(Cc3cccc(Cl)c3)C2)c1[O-]	ZINC000032561702	553869330	/nfs/dbraw/zinc/86/93/30/553869330.db2.gz	JZMIXHPGOIILNZ-ZCYQVOJMSA-N	0	3	512.025	4.285	50	10		KICAHN
COc1ccc2c(c1)C=C[C@H]1N2[C@H](C(C)=O)C(C(=O)c2cc(OC)ccc2OC)[C@]12C(=O)Nc1ccccc12	ZINC000034262427	553981251	/nfs/dbraw/zinc/98/12/51/553981251.db2.gz	PCBLPBFRJXVKJK-KWYVSSJISA-N	0	3	524.573	4.275	50	10	biogenic	KICAHN
COc1ccc(N(C2CCN(Cc3ccccc3O)CC2)S(=O)(=O)c2ccc(F)cc2)cc1OC	ZINC000034683944	553986312	/nfs/dbraw/zinc/98/63/12/553986312.db2.gz	SNTHXXXGPAMGES-UHFFFAOYSA-N	0	3	500.592	4.408	50	10		KICAHN
COc1cccc(CN2CCC(N(c3ccc(OC)c(OC)c3)S(=O)(=O)c3ccc(F)cc3)CC2)c1O	ZINC000034683945	553986412	/nfs/dbraw/zinc/98/64/12/553986412.db2.gz	ZTLAQMFRGASBHF-UHFFFAOYSA-N	0	3	530.618	4.417	50	10		KICAHN
COc1cccc(CN2CCC(N(c3ccc4c(c3)OCO4)S(=O)(=O)c3ccc(C)cc3)CC2)c1O	ZINC000034683982	553986750	/nfs/dbraw/zinc/98/67/50/553986750.db2.gz	RJEQSOSVSQMWCQ-UHFFFAOYSA-N	0	3	510.612	4.298	50	10		KICAHN
COc1cccc(CN2CCC(N(c3ccc4c(c3)OCO4)S(=O)(=O)c3ccc(F)cc3)CC2)c1O	ZINC000034683987	553986615	/nfs/dbraw/zinc/98/66/15/553986615.db2.gz	OPKIOGSGFIAOGF-UHFFFAOYSA-N	0	3	514.575	4.129	50	10		KICAHN
CC(NCCCCN[C@@H](C)[C@H]1N=C(c2ccc(Cl)cc2)OC1=O)=C1N=C(c2ccc(Cl)cc2)OC1=O	ZINC000097944449	553769606	/nfs/dbraw/zinc/76/96/06/553769606.db2.gz	IPFLJLUJCGYYEL-AQUQNQQYSA-N	0	3	529.424	4.248	50	10		KICAHN
CC(NCCCCN[C@H](C)[C@H]1N=C(c2ccc(Cl)cc2)OC1=O)=C1N=C(c2ccc(Cl)cc2)OC1=O	ZINC000097944450	553769615	/nfs/dbraw/zinc/76/96/15/553769615.db2.gz	IPFLJLUJCGYYEL-BHGKIZALSA-N	0	3	529.424	4.248	50	10		KICAHN
CC(NCCCCN[C@@H](C)[C@@H]1N=C(c2ccc(Cl)cc2)OC1=O)=C1N=C(c2ccc(Cl)cc2)OC1=O	ZINC000097944451	553769570	/nfs/dbraw/zinc/76/95/70/553769570.db2.gz	IPFLJLUJCGYYEL-SXEVQNNFSA-N	0	3	529.424	4.248	50	10		KICAHN
CC(NCCCCN[C@H](C)[C@@H]1N=C(c2ccc(Cl)cc2)OC1=O)=C1N=C(c2ccc(Cl)cc2)OC1=O	ZINC000097944452	553769545	/nfs/dbraw/zinc/76/95/45/553769545.db2.gz	IPFLJLUJCGYYEL-FLWSCSCYSA-N	0	3	529.424	4.248	50	10		KICAHN
CC(NCCCCN[C@H](C)[C@@H]1N=C(c2ccc(Cl)cc2)OC1=O)=C1N=C(c2ccc(Cl)cc2)OC1=O	ZINC000100095531	554216175	/nfs/dbraw/zinc/21/61/75/554216175.db2.gz	IPFLJLUJCGYYEL-MDXOMJCOSA-N	0	3	529.424	4.248	50	10		KICAHN
CCN(CC)CCOC(=O)c1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccc(OC)cc3)SC2=S)cc1	ZINC000100460327	554397574	/nfs/dbraw/zinc/39/75/74/554397574.db2.gz	RKGRVQGVHHYWIH-NKFKGCMQSA-N	0	3	541.695	4.424	50	10		KICAHN
CCN(CC)CCOC(=O)c1ccc(NC(=O)CCN2C(=O)/C(=C\c3ccc(OC)cc3)SC2=S)cc1	ZINC000100692042	554450187	/nfs/dbraw/zinc/45/01/87/554450187.db2.gz	RKGRVQGVHHYWIH-PTGBLXJZSA-N	0	3	541.695	4.424	50	10		KICAHN
Cc1ccc(N2C(=O)C3[C@H](C2=O)[C@H](c2ccc(N(C)C)cc2)NN3C(=O)c2cccc(Br)c2)cc1	ZINC000101098778	554585450	/nfs/dbraw/zinc/58/54/50/554585450.db2.gz	YJWXLCQNNLSQFQ-SGNDLWITSA-N	0	3	533.426	4.083	50	10		KICAHN
Cc1ccc(N2C(=O)C3[C@H](C2=O)[C@@H](c2ccc(N(C)C)cc2)NN3C(=O)c2cccc(Br)c2)cc1	ZINC000101098781	554585460	/nfs/dbraw/zinc/58/54/60/554585460.db2.gz	YJWXLCQNNLSQFQ-SMIHKQSGSA-N	0	3	533.426	4.083	50	10		KICAHN
O=C([C@@H]1C[C@H]([NH2+]Cc2ccccc2[O-])CN1Cc1ccccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1	ZINC000102709880	1064288647	/nfs/dbraw/zinc/28/86/47/1064288647.db2.gz	KQDDWOCWKDQARN-BDYUSTAISA-N	0	3	538.614	4.493	50	10		KICAHN
CCOc1ccc(N2C(=O)C3[C@H](C2=O)[C@@H](c2ccc(N(C)C)cc2)NN3C(=O)c2cccc(Br)c2)cc1	ZINC000102744925	555036355	/nfs/dbraw/zinc/03/63/55/555036355.db2.gz	WNZSTZVIDAYJGH-SDHSZQHLSA-N	0	3	563.452	4.174	50	10		KICAHN
COC(=O)c1c(C)c(C)sc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3ccc(N(C)C)cc3)[C@@H]2C1=O	ZINC000102864799	555094636	/nfs/dbraw/zinc/09/46/36/555094636.db2.gz	RYPUVJTXNMPBRA-RJGXRXQPSA-N	0	3	505.596	4.269	50	10		KICAHN
COC(=O)c1c(C)c(C)sc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3ccc(N(C)C)cc3)[C@H]2C1=O	ZINC000102864802	555094608	/nfs/dbraw/zinc/09/46/08/555094608.db2.gz	RYPUVJTXNMPBRA-XPWALMASSA-N	0	3	505.596	4.269	50	10		KICAHN
Cc1ccc(N2C(=O)C3[C@H](C2=O)[C@@H](c2ccc(N(C)C)cc2)NN3C(=O)c2cccc(Br)c2)cc1	ZINC000103588305	555452144	/nfs/dbraw/zinc/45/21/44/555452144.db2.gz	YJWXLCQNNLSQFQ-WXFUMESZSA-N	0	3	533.426	4.083	50	10		KICAHN
Cc1ccc(N2C(=O)C3[C@H](C2=O)[C@H](c2ccc(N(C)C)cc2)NN3C(=O)c2cccc(Br)c2)cc1	ZINC000103588309	555452208	/nfs/dbraw/zinc/45/22/08/555452208.db2.gz	YJWXLCQNNLSQFQ-TZRRMPRUSA-N	0	3	533.426	4.083	50	10		KICAHN
CC(NCCCCN[C@H](C)[C@H]1N=C(c2ccc(Cl)cc2)OC1=O)=C1N=C(c2ccc(Cl)cc2)OC1=O	ZINC000103840427	571362310	/nfs/dbraw/zinc/36/23/10/571362310.db2.gz	IPFLJLUJCGYYEL-BGMROPCISA-N	0	3	529.424	4.248	50	10		KICAHN
CCOc1ccc(N2C(=O)C3[C@H](C2=O)[C@@H](c2ccc(N(C)C)cc2)NN3C(=O)c2cccc(Br)c2)cc1	ZINC000104784289	571386010	/nfs/dbraw/zinc/38/60/10/571386010.db2.gz	WNZSTZVIDAYJGH-UBFVSLLYSA-N	0	3	563.452	4.174	50	10		KICAHN
COC(=O)c1c(C)c(C)sc1N1C(=O)C2ON(c3ccccc3)[C@H](c3ccc(N(C)C)cc3)[C@@H]2C1=O	ZINC000229968047	572174529	/nfs/dbraw/zinc/17/45/29/572174529.db2.gz	RYPUVJTXNMPBRA-YTFSRNRJSA-N	0	3	505.596	4.269	50	10		KICAHN
COC(=O)c1c(C)c(C)sc1N1C(=O)C2ON(c3ccccc3)[C@H](c3ccc(N(C)C)cc3)[C@H]2C1=O	ZINC000238924316	572189555	/nfs/dbraw/zinc/18/95/55/572189555.db2.gz	RYPUVJTXNMPBRA-DNVJHFABSA-N	0	3	505.596	4.269	50	10		KICAHN
CCOc1ccc(N2C(=O)C3[C@H](C2=O)[C@H](c2ccc(N(C)C)cc2)NN3C(=O)c2cccc(Br)c2)cc1	ZINC000245343691	572239751	/nfs/dbraw/zinc/23/97/51/572239751.db2.gz	WNZSTZVIDAYJGH-DSNGMDLFSA-N	0	3	563.452	4.174	50	10		KICAHN
COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@]12C(=O)Nc1ccccc12	ZINC000253383386	572282427	/nfs/dbraw/zinc/28/24/27/572282427.db2.gz	LJXNRCKOTYLNFS-OSSDZZHWSA-N	0	3	509.518	4.166	50	10		KICAHN
COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@]12C(=O)Nc1ccccc12	ZINC000253383387	572282419	/nfs/dbraw/zinc/28/24/19/572282419.db2.gz	LJXNRCKOTYLNFS-QNVWVOQGSA-N	0	3	509.518	4.166	50	10		KICAHN
COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)C(C(=O)c2cccc([N+](=O)[O-])c2)[C@]12C(=O)Nc1ccccc12	ZINC000253383388	572282437	/nfs/dbraw/zinc/28/24/37/572282437.db2.gz	LJXNRCKOTYLNFS-YIPGRGJBSA-N	0	3	509.518	4.166	50	10		KICAHN