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@@]1(C)C[C@H](OC(=O)CS[C@@H]2C[C@H]3CC[C@@H](C2)[N@@H+]3C)[C@]2(C)[C@H]3C(=O)CC[C@]3(CC[C@@H]2C)[C@H](C)[C@H]1O	ZINC000247847286	572246220	/nfs/dbraw/zinc/24/62/20/572246220.db2.gz	STZYTFJPGGDRJD-PZQZMHKPSA-N	1	1	517.776	5.251	10	30		KKEEMO
C=C[C@@H]1C[N@H+]2CC[C@H]1C[C@H]2[C@@H](Nc1c(Nc2ccc(C(F)(F)F)cc2)c(=O)c1=O)c1ccnc2ccc(OC)cc21	ZINC000642771779	562905855	/nfs/dbraw/zinc/90/58/55/562905855.db2.gz	CXSJHIJBMDWYPB-GSLLHJMHSA-N	1	1	562.592	5.651	10	30		KKEEMO
C=C[C@@H]1C[N@@H+]2CC[C@H]1C[C@H]2[C@@H](Nc1c(Nc2ccc(C(F)(F)F)cc2)c(=O)c1=O)c1ccnc2ccc(OC)cc21	ZINC000642771779	562905856	/nfs/dbraw/zinc/90/58/56/562905856.db2.gz	CXSJHIJBMDWYPB-GSLLHJMHSA-N	1	1	562.592	5.651	10	30		KKEEMO
N=C(NOC(=N)C(F)(F)[C@]1(F)OC(F)(F)C(F)(F)C1(F)F)c1ccc(C(=[NH2+])NOC(=N)C(F)(F)[C@]2(F)OC(F)(F)C(F)(F)C2(F)F)cc1	ZINC000150342974	571458807	/nfs/dbraw/zinc/45/88/07/571458807.db2.gz	IGEUROFDLXFXHA-ROUUACIJSA-N	1	1	740.302	5.304	10	30		KKEEMO
C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCC7(CC6)OCCO7)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1	ZINC000003943760	717097861	/nfs/dbraw/zinc/09/78/61/717097861.db2.gz	TZBMWTPZBSWGIA-QSRIZTMZSA-N	1	1	627.887	5.485	10	30		KKEEMO
CC[N@H+]1CCC[C@@H](/N=C2\C[C@@H](c3ccc(Cl)c(Cl)c3)Cc3c2c(=O)c2cc(Cl)ccc2n3O)C1	ZINC000027083684	561835663	/nfs/dbraw/zinc/83/56/63/561835663.db2.gz	YAYGKGUWCYVNQE-MWNAQAALSA-N	1	1	518.872	6.202	10	30		KKEEMO
CC[N@H+]1CCC[C@@H](/N=C2\C[C@H](c3ccc(Cl)c(Cl)c3)Cc3c2c(=O)c2cc(Cl)ccc2n3O)C1	ZINC000040477047	562077470	/nfs/dbraw/zinc/07/74/70/562077470.db2.gz	YAYGKGUWCYVNQE-YXFSHEQISA-N	1	1	518.872	6.202	10	30		KKEEMO
Cc1ccc(C(=O)Nc2cc(C[NH+]3CCCCC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccnn2c1	ZINC000095591498	562775652	/nfs/dbraw/zinc/77/56/52/562775652.db2.gz	FXUBVXGXYWZNJY-UHFFFAOYSA-N	1	1	517.555	5.695	10	30		KKEEMO
COC(=O)c1cccc(NC(=O)Nc2cccc(C#N)c2)c1C[NH+]1CCC(Cc2ccc(F)cc2)CC1	ZINC000013475853	561714657	/nfs/dbraw/zinc/71/46/57/561714657.db2.gz	TYMFMCIPPKNHMM-UHFFFAOYSA-N	1	1	500.574	5.583	10	30		KKEEMO
COc1cc2c(cc1OCCC[NH+]1CCOCC1)ncc(C#N)c2Nc1ccc(Oc2ccccc2)cc1	ZINC000013538438	561718053	/nfs/dbraw/zinc/71/80/53/561718053.db2.gz	LFTHSVHVSCMOQP-UHFFFAOYSA-N	1	1	510.594	5.752	10	30		KKEEMO
CC[N@H+]1CCC[C@H](/N=C2\C[C@H](c3ccc(Cl)c(Cl)c3)Cc3c2c(=O)c2cc(Cl)ccc2n3O)C1	ZINC000040477045	562077337	/nfs/dbraw/zinc/07/73/37/562077337.db2.gz	YAYGKGUWCYVNQE-KJOYSZJISA-N	1	1	518.872	6.202	10	30		KKEEMO
C=C[C@@H]1C[N@H+]2CC[C@H]1C[C@H]2[C@@H](Nc1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O)c1ccnc2ccc(OC)cc21	ZINC000223125669	562880105	/nfs/dbraw/zinc/88/01/05/562880105.db2.gz	RWVDHFLTDHDJKH-ZSMYEMOWSA-N	1	1	630.589	6.670	10	30		KKEEMO
C=C[C@@H]1C[N@@H+]2CC[C@H]1C[C@H]2[C@@H](Nc1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O)c1ccnc2ccc(OC)cc21	ZINC000223125669	562880106	/nfs/dbraw/zinc/88/01/06/562880106.db2.gz	RWVDHFLTDHDJKH-ZSMYEMOWSA-N	1	1	630.589	6.670	10	30		KKEEMO
CC(=O)N1CC[NH+]([C@@H]2CCN(C(=O)N(C)[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)CC1	ZINC000066079161	562710586	/nfs/dbraw/zinc/71/05/86/562710586.db2.gz	XGGTZCKQRWXCHW-DSSGHVNRSA-N	1	1	616.622	6.654	10	30		KKEEMO
N=C(NOC(=N)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=N)ONC(=[NH2+])c1ccccc1)c1ccccc1	ZINC000150342982	571458796	/nfs/dbraw/zinc/45/87/96/571458796.db2.gz	KAMOLXPPZKNEIN-UHFFFAOYSA-N	1	1	624.386	5.427	10	30		KKEEMO
CC[N@H+]1CCC[C@H](/N=C2\C[C@@H](c3ccc(Cl)c(Cl)c3)Cc3c2c(=O)c2cc(Cl)ccc2n3O)C1	ZINC000027083690	561835638	/nfs/dbraw/zinc/83/56/38/561835638.db2.gz	YAYGKGUWCYVNQE-WPNWEIQWSA-N	1	1	518.872	6.202	10	30		KKEEMO
C=C[C@@H]1C[N@@H+]2CC[C@H]1C[C@H]2[C@@H](Nc1c(=O)c(=O)c1Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccccc21	ZINC000575629742	562905836	/nfs/dbraw/zinc/90/58/36/562905836.db2.gz	FWJUZWUOETZTNW-XPRYDPGISA-N	1	1	600.563	6.662	10	30		KKEEMO
N=C(NOC(=N)C(F)(F)[C@]1(F)OC(F)(F)C(F)(F)C1(F)F)c1ccc(C(=[NH2+])NOC(=N)C(F)(F)[C@@]2(F)OC(F)(F)C(F)(F)C2(F)F)cc1	ZINC000162250646	571532272	/nfs/dbraw/zinc/53/22/72/571532272.db2.gz	IGEUROFDLXFXHA-HDICACEKSA-N	1	1	740.302	5.304	10	30		KKEEMO
N=C(NOC(=N)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F)c1ccc(C(=[NH2+])NOC(=N)C(F)(F)[C@]2(F)OC(F)(F)C(F)(F)C2(F)F)cc1	ZINC000162250646	571532274	/nfs/dbraw/zinc/53/22/74/571532274.db2.gz	IGEUROFDLXFXHA-HDICACEKSA-N	1	1	740.302	5.304	10	30		KKEEMO
N#Cc1ccc(CO[C@H](C[NH+]2CCN(C(=O)C3CCCCC3)CC2)c2cccc(N3CCCC3)c2)cc1	ZINC000023306164	553772286	/nfs/dbraw/zinc/77/22/86/553772286.db2.gz	FPTLICTYJAWLHC-SSEXGKCCSA-N	1	1	500.687	5.141	10	30		KKEEMO
N#Cc1ccc(CO[C@@H](C[NH+]2CCN(C(=O)C3CCCCC3)CC2)c2cccc(N3CCCC3)c2)cc1	ZINC000023306167	553772322	/nfs/dbraw/zinc/77/23/22/553772322.db2.gz	FPTLICTYJAWLHC-PMERELPUSA-N	1	1	500.687	5.141	10	30		KKEEMO
C=C[C@H]1C[N@H+]2CC[C@H]1C[C@H]2[C@@H](Nc1c(=O)c(=O)c1NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccc(OC)cc21	ZINC000198943041	562872893	/nfs/dbraw/zinc/87/28/93/562872893.db2.gz	PKQBGWDNBVWQDJ-MOVYAIRMSA-N	1	1	644.616	6.539	10	30		KKEEMO
C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@H]2[C@@H](Nc1c(=O)c(=O)c1NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccc(OC)cc21	ZINC000198943041	562872894	/nfs/dbraw/zinc/87/28/94/562872894.db2.gz	PKQBGWDNBVWQDJ-MOVYAIRMSA-N	1	1	644.616	6.539	10	30		KKEEMO
COc1cc(Nc2cc(C#N)nc3cc(OCCC[NH+]4CCN(C)CC4)c(OC)cc32)c(Cl)cc1Cl	ZINC000070471839	562716369	/nfs/dbraw/zinc/71/63/69/562716369.db2.gz	ALUXPRDJABOEAG-UHFFFAOYSA-N	1	1	530.456	5.190	10	30		KKEEMO
N=C(NOC(=N)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F)c1ccc(C(=[NH2+])NOC(=N)C(F)(F)[C@@]2(F)OC(F)(F)C(F)(F)C2(F)F)cc1	ZINC000150626102	571523729	/nfs/dbraw/zinc/52/37/29/571523729.db2.gz	IGEUROFDLXFXHA-QZTJIDSGSA-N	1	1	740.302	5.304	10	30		KKEEMO
C=C[C@@H](Cc1c2ccccc2cc2ccccc21)O[C@H](c1ccnc2ccccc21)[C@@H]1C[C@@H]2CC[N@H+]1C[C@@H]2C=C	ZINC000238730437	572187840	/nfs/dbraw/zinc/18/78/40/572187840.db2.gz	JLHIGLVWIHBWSL-MQSNFPBYSA-N	1	1	524.708	8.293	10	30		KKEEMO
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]([NH3+])CO[P@@](=O)(O[C@H](C)c1ccccc1[N+](=O)[O-])O[C@@H](C)c1ccccc1[N+](=O)[O-]	ZINC000072399522	553651226	/nfs/dbraw/zinc/65/12/26/553651226.db2.gz	RMOWUMVOVFOKDL-JFKWHBFSSA-N	1	1	677.776	9.429	10	30	in-vitro	KKEEMO
C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2[C@H](NC(=S)NC[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12)c1ccnc2ccc(OC)cc21	ZINC000096908735	562799434	/nfs/dbraw/zinc/79/94/34/562799434.db2.gz	CBYOYRDTFFPIRX-VBPRNXJISA-N	1	1	650.977	8.479	10	30		KKEEMO