smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](N)c3ccccc3)c3ccccc3)[C@H]2SC1	ZINC000077312366	520815451	/nfs/dbraw/zinc/81/54/51/520815451.db2.gz	KXWHDOPHWKBQHB-YTSMVRMISA-N	-1	0	480.546	1.302	10	0	in-vitro	JDAERM
COc1ccc(C(=O)Nc2cnc(N3CCN(CC(=O)N4CCCC4)CC3)c(C(=O)[O-])c2)cc1	ZINC000021716444	523760082	/nfs/dbraw/zinc/76/00/82/523760082.db2.gz	NIRPXEWJAHHDBU-UHFFFAOYSA-N	-1	0	467.526	1.785	10	0		JDAERM
COCCNC(=O)CN1CCN(c2ncc(NC(=O)c3cccc(C)c3)cc2C(=O)[O-])CC1	ZINC000064979053	523894029	/nfs/dbraw/zinc/89/40/29/523894029.db2.gz	DKNFOKZSVYOUMH-UHFFFAOYSA-N	-1	0	455.515	1.225	10	0		JDAERM
COc1cnc(C(=O)[O-])c2[nH]cc(C(=O)C(=O)N3CCN(c4ncnc5ccccc54)CC3)c21	ZINC000033819711	524899233	/nfs/dbraw/zinc/89/92/33/524899233.db2.gz	UHPULYBBNXVVJQ-UHFFFAOYSA-N	-1	0	460.450	1.744	10	0		JDAERM
CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000013541823	525593091	/nfs/dbraw/zinc/59/30/91/525593091.db2.gz	XQNLSLSJPSWWEH-FHWLQOOXSA-N	-1	0	451.589	1.587	10	0		JDAERM
COc1cccc(-c2nnnn2[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)c2ccccc2C(=O)[O-])c1	ZINC000004270662	525733577	/nfs/dbraw/zinc/73/35/77/525733577.db2.gz	WFHNDELAFXKTND-INDMIFKZSA-N	-1	0	451.439	1.184	10	0	biogenic	JDAERM
COc1ccc(CN2CCN(C(=O)Cn3nc(C(=O)[O-])c4ccccc4c3=O)CC2)cc1F	ZINC000009730507	555466088	/nfs/dbraw/zinc/46/60/88/555466088.db2.gz	QHJQLKSYGQMKOW-UHFFFAOYSA-N	-1	0	454.458	1.587	10	0		JDAERM
CC(C)(C)OC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)[O-]	ZINC000027727341	563050564	/nfs/dbraw/zinc/05/05/64/563050564.db2.gz	XNVKVOKOYAOROU-HNNXBMFYSA-N	-1	0	496.528	1.501	10	0		JDAERM
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc1	ZINC000033857488	563111124	/nfs/dbraw/zinc/11/11/24/563111124.db2.gz	SHSZKHXITXIDGD-SFHVURJKSA-N	-1	0	472.509	1.646	10	0		JDAERM
CC(C)(C)C(=O)C(=O)NCCCC[C@H](NC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]12)C(=O)[O-]	ZINC000048547236	569846351	/nfs/dbraw/zinc/84/63/51/569846351.db2.gz	WVQAZDBRESUDGM-IVSAIRAKSA-N	-1	0	484.619	1.183	10	0		JDAERM
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]43C)[C@@H]1CCC2=O	ZINC000008234385	574412861	/nfs/dbraw/zinc/41/28/61/574412861.db2.gz	VFUIRAVTUVCQTF-SDHZCXLISA-N	-1	0	466.571	1.876	10	0	endogenous,in-man	JDAERM
C[C@H]1CCCC(=O)CCC/C=C/c2cc(O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2C(=O)O1	ZINC000044136666	526237640	/nfs/dbraw/zinc/23/76/40/526237640.db2.gz	FZLJLIKPCMZUSJ-YUTAZWDYSA-N	-1	0	494.493	1.145	10	0	in-vitro	JDAERM
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)/C=C/c1ccco1)C(=O)[O-]	ZINC000015721783	555956095	/nfs/dbraw/zinc/95/60/95/555956095.db2.gz	UADPUXIEEYQMRI-FWEDTRJPSA-N	-1	0	455.511	1.752	10	0		JDAERM
O=C(C[C@@H](Cc1cc(F)c(F)cc1F)NS(=O)(=O)[O-])N1CCn2c(nnc2C(F)(F)F)C1	ZINC000035653128	569705845	/nfs/dbraw/zinc/70/58/45/569705845.db2.gz	AOWQKFDVSZMKPA-SECBINFHSA-N	-1	0	487.382	1.450	10	0	in-vitro	JDAERM
C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000077311534	569705913	/nfs/dbraw/zinc/70/59/13/569705913.db2.gz	ISBYSZZUCBXGIH-BWMLPLRISA-N	-1	0	450.528	1.406	10	0		JDAERM
CCOC(=O)c1c2c(sc1NC(=O)CSc1nc(O)c(NC(C)=O)c(=O)[n-]1)CCCCC2	ZINC000103549706	569836125	/nfs/dbraw/zinc/83/61/25/569836125.db2.gz	RVGAMROCGQNIIN-UHFFFAOYSA-N	-1	0	480.568	1.383	10	0		JDAERM
CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)Cn1nc(C(=O)[O-])c2ccccc2c1=O	ZINC000003307409	194275297	/nfs/dbraw/zinc/27/52/97/194275297.db2.gz	REJBKJZAIWCXMW-UHFFFAOYSA-N	-1	0	456.886	1.913	10	0		JDAERM
COCCNC(=O)CN1CCN(c2ncc(NC(=O)c3ccccc3Cl)cc2C(=O)[O-])CC1	ZINC000064979038	523893824	/nfs/dbraw/zinc/89/38/24/523893824.db2.gz	CQDUWOLBPHRSHK-UHFFFAOYSA-N	-1	0	475.933	1.570	10	0		JDAERM
COCCNC(=O)CN1CCN(c2ncc(NC(=O)c3ccc(C)cc3)cc2C(=O)[O-])CC1	ZINC000064979043	523894438	/nfs/dbraw/zinc/89/44/38/523894438.db2.gz	SHYXDBKEWHTTLL-UHFFFAOYSA-N	-1	0	455.515	1.225	10	0		JDAERM
O=C([O-])CN1C(=O)/C(=c2/sc3nc(-c4ccccc4Br)nn3c2=O)c2ccccc21	ZINC000033563405	527607790	/nfs/dbraw/zinc/60/77/90/527607790.db2.gz	FIUZKFKHCMMTMR-FOCLMDBBSA-N	-1	0	483.303	1.930	10	0		JDAERM
O=C([O-])c1ccc(N2CCN(CC(=O)N3CCOCC3)CC2)c(NC(=O)c2cccs2)c1	ZINC000032946969	556562272	/nfs/dbraw/zinc/56/22/72/556562272.db2.gz	UWLNRQVCTBUVIP-UHFFFAOYSA-N	-1	0	458.540	1.679	10	0		JDAERM
CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000034108463	563112157	/nfs/dbraw/zinc/11/21/57/563112157.db2.gz	BHOJZVSZYFTIOZ-UNJWAJPSSA-N	-1	0	494.880	1.164	10	0	in-vitro	JDAERM
O=C([O-])c1cc(N2CCN(CC(=O)N3CCOCC3)CC2)ccc1NS(=O)(=O)c1ccccc1	ZINC000033259884	526349337	/nfs/dbraw/zinc/34/93/37/526349337.db2.gz	FCUCVJFGUPUHNR-UHFFFAOYSA-N	-1	0	488.566	1.166	10	0		JDAERM
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000015722068	555956573	/nfs/dbraw/zinc/95/65/73/555956573.db2.gz	XBMMJBRFCNFPMS-FPOVZHCZSA-N	-1	0	455.511	1.866	10	0		JDAERM
Cc1c(CNc2ccc(C(=O)NC(CC(=O)[O-])CC(=O)[O-])cc2)ccc2[nH+]c(N)nc(N)c12	ZINC000001870363	562923935	/nfs/dbraw/zinc/92/39/35/562923935.db2.gz	WSUHKUHBZFBXJE-UHFFFAOYSA-N	-1	0	452.471	1.763	10	0		JDAERM
CNc1nc2c(s1)c(C)c(O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)c(C)c2Cc1cccnc1	ZINC000004099171	562932284	/nfs/dbraw/zinc/93/22/84/562932284.db2.gz	RJBKVKVYNJTHJS-DQSYDGHTSA-N	-1	0	475.523	1.212	10	0	in-vitro	JDAERM
Cc1c2c(cc(=O)n1CCc1ccc(S(N)(=O)=O)cc1)[n-]n(-c1nc3ccccc3s1)c2=O	ZINC000137925117	569865512	/nfs/dbraw/zinc/86/55/12/569865512.db2.gz	KALBKXYMIIDHGK-UHFFFAOYSA-O	-1	0	482.567	1.543	10	0		JDAERM
COc1cc2c(cc1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@H]21	ZINC000004099002	571686099	/nfs/dbraw/zinc/68/60/99/571686099.db2.gz	LLCPFVIBUZJITJ-GVEMAFOVSA-N	-1	0	478.538	1.183	10	0	endogenous,world	JDAERM
Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O[C@H]2O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]2O)c1	ZINC000044021323	525322281	/nfs/dbraw/zinc/32/22/81/525322281.db2.gz	GEVZOJTWMGGTTK-YRIDSSQKSA-N	-1	0	469.849	1.509	10	0	in-vitro	JDAERM
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]43C)[C@@H]1CCC2=O	ZINC000077292071	525354202	/nfs/dbraw/zinc/35/42/02/525354202.db2.gz	VFUIRAVTUVCQTF-PALHZPRPSA-N	-1	0	466.571	1.876	10	0	in-vitro	JDAERM
O=C([O-])COCC(=O)N1C[C@H]2C[C@@H](C1)Cn1c(=O)c(-c3ccccc3CN3CCOCC3)ccc12	ZINC000008297524	554565104	/nfs/dbraw/zinc/56/51/04/554565104.db2.gz	PZVBZKUBVJTPND-AZUAARDMSA-N	-1	0	481.549	1.394	10	0	biogenic	JDAERM
CC(C)(Oc1ccc([C@@H]2CCCc3ccccc32)cc1)C(=O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000004099181	560196516	/nfs/dbraw/zinc/19/65/16/560196516.db2.gz	JGFJGYHYYUXOAR-NLHPHIGPSA-N	-1	0	486.517	1.748	10	0	in-vitro	JDAERM
Nc1ncnc2c1nc(SCc1ccccc1)n2[C@@H]1O[C@@H]2CO[P@](=O)([O-])O[C@H]2[C@H]1O	ZINC000031334891	563107930	/nfs/dbraw/zinc/10/79/30/563107930.db2.gz	XOQMHXSVDYQBOZ-XNIJJKJLSA-N	-1	0	451.401	1.475	10	0		JDAERM
C[C@]12C[C@@]3(CC1=O)CC[C@@H]1[C@](C)(C(=O)O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)CCC[C@@]1(C)[C@@H]3CC2	ZINC000077301525	569705805	/nfs/dbraw/zinc/70/58/05/569705805.db2.gz	HIZZTUWFGBYLHI-QNMZKQGNSA-N	-1	0	494.581	1.794	10	0	in-vitro	JDAERM
O=C([O-])CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)OCc1ccc([N+](=O)[O-])cc1	ZINC000138527239	569865909	/nfs/dbraw/zinc/86/59/09/569865909.db2.gz	FSSVAHQZIUZYJR-LJQANCHMSA-N	-1	0	497.464	1.231	10	0		JDAERM
CC(C)(C)C(=O)C(=O)NCCCC[C@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)[O-]	ZINC000017729469	556265212	/nfs/dbraw/zinc/26/52/12/556265212.db2.gz	WVQAZDBRESUDGM-JKQORVJESA-N	-1	0	484.619	1.183	10	0		JDAERM
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)[C@H](N)c4ccc(O)cc4)[C@H]3SC2)s1	ZINC000004215222	562932684	/nfs/dbraw/zinc/93/26/84/562932684.db2.gz	SBUCDZYLTRYMFG-PBFPGSCMSA-N	-1	0	493.592	1.083	10	0	in-man	JDAERM
Cc1c(CNc2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2)ccc2[nH+]c(N)nc(N)c12	ZINC000021289010	563016617	/nfs/dbraw/zinc/01/66/17/563016617.db2.gz	GNFFWMJNLXIQMI-INIZCTEOSA-N	-1	0	452.471	1.763	10	0		JDAERM
O=C([O-])C(=O)Nc1sc2c(c1C(=O)[O-])CC[NH2+][C@H]2CNC(=O)c1cc2cc(F)ccc2[nH]1	ZINC000028456616	563064152	/nfs/dbraw/zinc/06/41/52/563064152.db2.gz	AHNINDXHAUPKPK-ZDUSSCGKSA-N	-1	0	460.443	1.707	10	0		JDAERM
CS(=O)(=O)Nc1ccc2nc(N3CCN(CC(=O)N4CCCC4)CC3)cc(C(=O)[O-])c2c1	ZINC000035212094	569678215	/nfs/dbraw/zinc/67/82/15/569678215.db2.gz	ADVUUZWKAYVIAR-UHFFFAOYSA-N	-1	0	461.544	1.049	10	0		JDAERM
COc1ccc(-c2ccc3c(c2)C(=O)N2CCN(C(=O)COCC(=O)[O-])C[C@H]2C(=O)N3)cc1	ZINC000012605118	195050411	/nfs/dbraw/zinc/05/04/11/195050411.db2.gz	KBORTBXFLRAPLN-IBGZPJMESA-N	-1	0	453.451	1.069	10	0		JDAERM
COCCCNC(=O)CN1CCN(c2ncc(NC(=O)c3ccc(Cl)cc3)cc2C(=O)[O-])CC1	ZINC000021716437	523325512	/nfs/dbraw/zinc/32/55/12/523325512.db2.gz	OYKLADCNCCYUSP-UHFFFAOYSA-N	-1	0	489.960	1.960	10	0		JDAERM
O=C([O-])[C@@H]1O[C@H](O[C@@H]2N=C(c3ccccc3Cl)c3cc(Cl)ccc3NC2=O)[C@@H](O)[C@H](O)[C@H]1O	ZINC000001849585	553995770	/nfs/dbraw/zinc/99/57/70/553995770.db2.gz	IWOJSSFCRQKNKN-RXXJNSMRSA-N	-1	0	497.287	1.018	10	0	in-vitro	JDAERM
NC(=[NH2+])c1ccc(CCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc1	ZINC000003776894	554470901	/nfs/dbraw/zinc/47/09/01/554470901.db2.gz	VUUBSMRWDWDDPT-PMACEKPBSA-N	-1	0	482.537	1.455	10	0	investigational	JDAERM
CCCCn1c2nc(Cn3nc(C(=O)[O-])c4ccccc4c3=O)n(CCC)c2c(=O)[nH]c1=O	ZINC000009466404	555242238	/nfs/dbraw/zinc/24/22/38/555242238.db2.gz	OGIBOZSCHPLRIN-UHFFFAOYSA-N	-1	0	452.471	1.553	10	0		JDAERM
CC1(C)S[C@@H]2[C@H](NC(=O)c3c(CO)onc3-c3c(F)cccc3Cl)C(=O)N2[C@H]1C(=O)[O-]	ZINC000022060856	555868043	/nfs/dbraw/zinc/86/80/43/555868043.db2.gz	ZUBWLMQDPXVIGD-JKIFEVAISA-N	-1	0	469.878	1.872	10	0	in-vitro	JDAERM
CC(C)(Oc1ccc([C@H]2CCCc3ccccc32)cc1)C(=O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000004099182	560196484	/nfs/dbraw/zinc/19/64/84/560196484.db2.gz	JGFJGYHYYUXOAR-SSIYGWBGSA-N	-1	0	486.517	1.748	10	0	in-vitro	JDAERM
CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000077312878	569705989	/nfs/dbraw/zinc/70/59/89/569705989.db2.gz	AVGRGNFEIQMATO-UHZRXMQZSA-N	-1	0	479.461	1.310	10	0	in-vitro	JDAERM
CCCCNC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc(NS(=O)(=O)CC)ccc3n2)CC1	ZINC000033256341	520617128	/nfs/dbraw/zinc/61/71/28/520617128.db2.gz	IWEBRSFPIWAGIN-UHFFFAOYSA-N	-1	0	477.587	1.733	10	0		JDAERM
COCCCNC(=O)CN1CCN(c2ncc(NC(=O)c3cccc(C)c3)cc2C(=O)[O-])CC1	ZINC000064979052	523327231	/nfs/dbraw/zinc/32/72/31/523327231.db2.gz	AAPGFRRUAMKISI-UHFFFAOYSA-N	-1	0	469.542	1.615	10	0		JDAERM
CSCC[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(C)=O)cc2)C1)C(=O)[O-]	ZINC000026477908	525589673	/nfs/dbraw/zinc/58/96/73/525589673.db2.gz	KZYGVDHNPKJBNU-PBHICJAKSA-N	-1	0	457.574	1.368	10	0		JDAERM
O=C([O-])[C@@H]1O[C@H](O[C@H]2N=C(c3ccccc3Cl)c3cc(Cl)ccc3NC2=O)[C@@H](O)[C@H](O)[C@H]1O	ZINC000001849586	553995801	/nfs/dbraw/zinc/99/58/01/553995801.db2.gz	IWOJSSFCRQKNKN-ZLOIDRMNSA-N	-1	0	497.287	1.018	10	0	in-vitro	JDAERM
COc1cc2c(cc1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@H]21	ZINC000004099003	560196338	/nfs/dbraw/zinc/19/63/38/560196338.db2.gz	NZTHZDNDYACBSX-FJNWEKAQSA-N	-1	0	476.522	1.391	10	0	in-vitro	JDAERM
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)[C@H](O)c4ccccc4)[C@H]3SC2)s1	ZINC000003914055	562929687	/nfs/dbraw/zinc/92/96/87/562929687.db2.gz	VDFFPBOAOLQAJV-SUYBPPKGSA-N	-1	0	478.577	1.411	10	0	in-man	JDAERM
O=C([O-])[C@H]1O[C@@H](OC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000035048352	563118405	/nfs/dbraw/zinc/11/84/05/563118405.db2.gz	JXIKYYSIYCILNG-HBWRTXEVSA-N	-1	0	472.277	1.715	10	0	world	JDAERM
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]43C)[C@@H]1CCC2=O	ZINC000008234384	574412853	/nfs/dbraw/zinc/41/28/53/574412853.db2.gz	VFUIRAVTUVCQTF-BSOWLZGZSA-N	-1	0	466.571	1.876	10	0	endogenous,world	JDAERM