smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(=O)[O-])C2CCCCC2)cc1	ZINC000003809827	555946672	/nfs/dbraw/zinc/94/66/72/555946672.db2.gz	DKWNMCUOEDMMIN-PKOBYXMFSA-N	0	1	429.521	0.811	10	0	in-man	ICAEMN
O=C(C[C@@H]1O[C@H](CNCc2ccccn2)[C@@H](O)[C@H]1O)N1CCN(c2ccccc2)CC1	ZINC000008627169	291316611	/nfs/dbraw/zinc/31/66/11/291316611.db2.gz	FFSOZTKIHGVVMC-PABCKOPISA-N	0	1	426.517	0.399	10	0	biogenic	ICAEMN
COc1ccc(-c2cc(=O)c3c(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1	ZINC000013514950	291313764	/nfs/dbraw/zinc/31/37/64/291313764.db2.gz	NLZCOTZRUWYPTP-VOFPXKNKSA-N	0	1	446.408	0.353	10	0	biogenic,in-vitro	ICAEMN
CCc1nn(CC(=O)NCCN2CCN(C)CC2)c(=O)c2cc3c(cccc3OC)n21	ZINC000020384628	563024741	/nfs/dbraw/zinc/02/47/41/563024741.db2.gz	UXXVPPXUJJRWGR-UHFFFAOYSA-N	0	1	426.521	0.584	10	0		ICAEMN
CN(C)c1ccc(C(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N(C)CCc2ccccn2)cc1	ZINC000020465866	522151355	/nfs/dbraw/zinc/15/13/55/522151355.db2.gz	PDLTVZCRQXJQGA-CLAROIROSA-N	0	1	428.533	0.541	10	0	biogenic	ICAEMN
C[N@H+]1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc13	ZINC000021981188	569587186	/nfs/dbraw/zinc/58/71/86/569587186.db2.gz	YQAUTKINOXBFCA-CMMFVDGISA-N	0	1	433.501	0.646	10	0	endogenous,world	ICAEMN
CN1[C@@H]2CCN(Cc3ccc(O)cc3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)N1CCC(O)CC1	ZINC000022923691	556341919	/nfs/dbraw/zinc/34/19/19/556341919.db2.gz	YQWFXZPWBTUCIJ-WEYGHZABSA-N	0	1	430.549	0.529	10	0	biogenic	ICAEMN
NC(=[NH2+])NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@H](CC1CCCCC1)NCC(=O)[O-]	ZINC000029479199	563081009	/nfs/dbraw/zinc/08/10/09/563081009.db2.gz	CDPROXZBMHOBTQ-IRXDYDNUSA-N	0	1	438.573	0.370	10	0		ICAEMN
NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@@H](NCC(=O)[O-])C2CCCCC2)cc1	ZINC000033360061	581097260	/nfs/dbraw/zinc/09/72/60/581097260.db2.gz	DKWNMCUOEDMMIN-HKUYNNGSSA-N	0	1	429.521	0.811	10	0	in-vivo	ICAEMN
COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1	ZINC000033834009	556638681	/nfs/dbraw/zinc/63/86/81/556638681.db2.gz	NLZCOTZRUWYPTP-MIUGBVLSSA-N	0	1	446.408	0.353	10	0	biogenic	ICAEMN
COc1ccc(-c2cc([O-])c3c(=O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc-3o2)cc1	ZINC000033834009	556638678	/nfs/dbraw/zinc/63/86/78/556638678.db2.gz	NLZCOTZRUWYPTP-MIUGBVLSSA-N	0	1	446.408	0.353	10	0	biogenic	ICAEMN
[NH2+]=C(NO)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(=O)[O-])C2CCCCC2)cc1	ZINC000034013057	556570768	/nfs/dbraw/zinc/57/07/68/556570768.db2.gz	NIPUHXUEGZHFLD-PKOBYXMFSA-N	0	1	445.520	0.831	10	0	in-vitro	ICAEMN
CC(=O)OC[C@H]1O[C@@H](n2cnc3c2nc(=O)[nH]c3Cl)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000034207248	556571454	/nfs/dbraw/zinc/57/14/54/556571454.db2.gz	UDPLUTIBYLKPII-SDBHATRESA-N	0	1	428.785	0.509	10	0	in-vitro	ICAEMN
CN1CCN(CCNC(=O)CN2C(=O)CSc3ccc(C(=O)N4CCCC4)cc32)CC1	ZINC000035402696	523901549	/nfs/dbraw/zinc/90/15/49/523901549.db2.gz	JXSMSYGQRIZBEC-UHFFFAOYSA-N	0	1	445.589	0.725	10	0		ICAEMN
COc1ccc(-c2coc3c(ccc(O)c3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2=O)cc1	ZINC000038657576	291313812	/nfs/dbraw/zinc/31/38/12/291313812.db2.gz	MERHVPYVJWORNT-LNBCOLIQSA-N	0	1	446.408	0.353	10	0	biogenic,in-vitro	ICAEMN
C[N@H+]1CCc2cccc3c2[C@H]1Cc1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c(O)c1-3	ZINC000077271761	569293129	/nfs/dbraw/zinc/29/31/29/569293129.db2.gz	PMDWDAGKJPXGPP-PBKSRAKCSA-N	0	1	443.452	0.415	10	0	in-vitro	ICAEMN
CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@@H](O)[C@@H]3OC(C)(C)O[C@H]32)N(C)C1	ZINC000077301446	556998681	/nfs/dbraw/zinc/99/86/81/556998681.db2.gz	XPKQFOFFVUHLPH-PDHNTLBMSA-N	0	1	446.610	0.941	10	0	in-vitro	ICAEMN
CCC[C@H]1C[C@H](C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@@H](O)[C@@H]3OC(C)(C)O[C@H]32)N(C)C1	ZINC000077301450	556998751	/nfs/dbraw/zinc/99/87/51/556998751.db2.gz	XPKQFOFFVUHLPH-BZPINNDDSA-N	0	1	446.610	0.941	10	0	in-vitro	ICAEMN
COC(=O)[C@H](N)CCn1cnc(I)c1I	ZINC000308796091	557109127	/nfs/dbraw/zinc/10/91/27/557109127.db2.gz	HIGQUXSPIVSMHM-RXMQYKEDSA-N	0	1	435.003	0.983	10	0		ICAEMN
COC(=O)[C@@H](N)CCn1cnc(I)c1I	ZINC000308796092	557109179	/nfs/dbraw/zinc/10/91/79/557109179.db2.gz	HIGQUXSPIVSMHM-YFKPBYRVSA-N	0	1	435.003	0.983	10	0		ICAEMN