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)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)c3ccc(-c4ccc(S(=O)(=O)N(CCO)CCO)cc4)[nH]c3=O)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)[O-]	ZINC000004217318	561694527	/nfs/dbraw/zinc/69/45/27/561694527.db2.gz	NAALWFYYHHJEFQ-ZASNTINBSA-N	-1	0	729.790	-0.174	10	0	in-man	KBAERM
NC(=O)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)[C@H](c4ccccc4)S(=O)(=O)[O-])[C@@H]3SC2)cc1	ZINC000008035125	561704314	/nfs/dbraw/zinc/70/43/14/561704314.db2.gz	SYLKGLMBLAAGSC-KUDFPVQQSA-O	-1	0	533.564	-0.559	10	0		KBAERM
Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[C@H]3O[C@H](C)C[C@H]([NH+](C)C)[C@H]3O)O2)c(=O)[nH]c1=O	ZINC000008220667	560207644	/nfs/dbraw/zinc/20/76/44/560207644.db2.gz	FFPCARSBUVGIOB-BKRCCOPCSA-N	-1	0	559.402	-0.830	10	0	in-vitro	KBAERM
Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[C@@H]3C[C@@H]([NH+](C)C)[C@@H](O)[C@H](C)O3)O2)c(=O)[nH]c1=O	ZINC000008436898	560208962	/nfs/dbraw/zinc/20/89/62/560208962.db2.gz	XPIWJCQKSXFPJI-AUZYSZHDSA-N	-1	0	559.402	-0.830	10	0	in-vitro	KBAERM
Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[C@@H]3C[C@](C)([NH3+])C(=O)[C@@H](C)O3)O2)c(=O)[nH]c1=O	ZINC000008437097	560208974	/nfs/dbraw/zinc/20/89/74/560208974.db2.gz	LXNLHPYBLNFMEH-XXXNSVIPSA-N	-1	0	543.359	-0.835	10	0	in-vitro	KBAERM
Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[C@@H]3C[C@](C)([NH3+])C(=O)[C@H](C)O3)O2)c(=O)[nH]c1=O	ZINC000008437106	560209000	/nfs/dbraw/zinc/20/90/00/560209000.db2.gz	LXNLHPYBLNFMEH-VRLCQRPESA-N	-1	0	543.359	-0.835	10	0	in-vitro	KBAERM
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)[C@@H](O)[C@H]1O	ZINC000008551918	560209423	/nfs/dbraw/zinc/20/94/23/560209423.db2.gz	UTQCSTJVMLODHM-RHCAYAJFSA-N	-1	0	573.525	-0.586	10	0	endogenous,in-vitro	KBAERM
O=C([O-])COCCOCCNC(=O)COCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21	ZINC000015722368	553534871	/nfs/dbraw/zinc/53/48/71/553534871.db2.gz	LBSMPUIBHSIUSI-FIKGOQFSSA-N	-1	0	534.632	-0.904	10	0		KBAERM
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCC[C@@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)[O-]	ZINC000022061955	553725039	/nfs/dbraw/zinc/72/50/39/553725039.db2.gz	KWNGAZCDAJSVLC-JXSLOMFPSA-N	-1	0	523.612	-0.117	10	0	in-vitro	KBAERM
COc1cc(/C=C/C(=O)O[C@H]2C[C@@H]3C(C(=O)[O-])=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@H]2C)ccc1O	ZINC000038143625	291630555	/nfs/dbraw/zinc/63/05/55/291630555.db2.gz	DVNQRYDJAAFJBQ-QZRLTIIASA-N	-1	0	552.529	-0.261	10	0		KBAERM
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](Oc2c[nH]c3ccc(Br)cc23)(C(=O)[O-])C[C@@H]1O	ZINC000077269980	553655851	/nfs/dbraw/zinc/65/58/51/553655851.db2.gz	YSCDQQPHGFICPU-YZKZVDITSA-N	-1	0	503.302	-0.541	10	0	in-vitro	KBAERM
CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)C1=O	ZINC000077272201	553656680	/nfs/dbraw/zinc/65/66/80/553656680.db2.gz	YPGLPVMXYOHXMT-PSOMMEEJSA-N	-1	0	600.621	-0.076	10	0	in-vitro	KBAERM
Cc1cccc(C)c1NC(=O)CN1CCN(C[C@H](O)COc2ccccc2O[C@H]2O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]2O)CC1	ZINC000077287227	553659117	/nfs/dbraw/zinc/65/91/17/553659117.db2.gz	YLNYEZQRRIKMQF-SEKWWFCFSA-N	-1	0	589.642	-0.430	10	0	in-vitro	KBAERM
Cc1cccc(C)c1NC(=O)CN1CCN(C[C@@H](O)COc2ccccc2O[C@H]2O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]2O)CC1	ZINC000077287229	553659174	/nfs/dbraw/zinc/65/91/74/553659174.db2.gz	YLNYEZQRRIKMQF-GRKMGSKISA-N	-1	0	589.642	-0.430	10	0	in-vitro	KBAERM
C[C@@H]1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(=O)(=O)N[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c1	ZINC000077301206	553661020	/nfs/dbraw/zinc/66/10/20/553661020.db2.gz	GDXSOVRKFBJUDZ-IVYXBCMGSA-N	-1	0	541.966	-0.394	10	0	in-vitro	KBAERM
C[C@H]1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(=O)(=O)N[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c1	ZINC000077301211	553661074	/nfs/dbraw/zinc/66/10/74/553661074.db2.gz	GDXSOVRKFBJUDZ-XDZPIWCFSA-N	-1	0	541.966	-0.394	10	0	in-vitro	KBAERM
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000077311428	553662718	/nfs/dbraw/zinc/66/27/18/553662718.db2.gz	CAVNCSPOUPHBCE-ZFMMTTMJSA-N	-1	0	674.700	-0.065	10	0	in-vitro	KBAERM
[NH3+][C@@H](CCC(=O)N[C@@H](CSCCCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]12)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000077312275	553663673	/nfs/dbraw/zinc/66/36/73/553663673.db2.gz	GBXDRDHFOTUNFI-ZEJGCCENSA-N	-1	0	618.779	-0.390	10	0	in-vitro	KBAERM
[NH3+][C@@H](CCC(=O)N[C@@H](CSCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000077312279	553663661	/nfs/dbraw/zinc/66/36/61/553663661.db2.gz	GBXDRDHFOTUNFI-NSBVLCQTSA-N	-1	0	618.779	-0.390	10	0	in-vitro	KBAERM
[NH3+][C@@H](CCC(=O)N[C@@H](CSCCCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]12)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000077312281	553663657	/nfs/dbraw/zinc/66/36/57/553663657.db2.gz	GBXDRDHFOTUNFI-ROGOSAHYSA-N	-1	0	618.779	-0.390	10	0	in-vitro	KBAERM
[NH3+][C@@H](CCC(=O)N[C@@H](CSCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]21)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000077312285	553663596	/nfs/dbraw/zinc/66/35/96/553663596.db2.gz	GBXDRDHFOTUNFI-CXJSAQCFSA-N	-1	0	618.779	-0.390	10	0	in-vitro	KBAERM
CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC	ZINC000077312288	553663681	/nfs/dbraw/zinc/66/36/81/553663681.db2.gz	VEYBPHDESXGJIN-STTHWTIYSA-N	-1	0	544.598	-0.709	10	0	in-vitro	KBAERM
CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O[C@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC	ZINC000077312289	553663576	/nfs/dbraw/zinc/66/35/76/553663576.db2.gz	VEYBPHDESXGJIN-MGDUOKCESA-N	-1	0	544.598	-0.709	10	0	in-vitro	KBAERM
CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@H](O)C[C@H](O)CC(=O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000077312942	553664231	/nfs/dbraw/zinc/66/42/31/553664231.db2.gz	AWGDNYJLUILGBY-HQVXKHOCSA-N	-1	0	657.670	-0.248	10	0	in-vitro	KBAERM
O=C([O-])[C@H]1O[C@@H](OC(=O)N[C@@H](CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)Cc2cc(F)c(F)cc2F)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000077313039	553664225	/nfs/dbraw/zinc/66/42/25/553664225.db2.gz	GKDZQUQEXZXGMZ-KUVPMCASSA-N	-1	0	627.451	-0.324	10	0	in-vitro	KBAERM
CCc1c2c(nc3ccc(O[C@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)cc31)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC	ZINC000077313056	553664255	/nfs/dbraw/zinc/66/42/55/553664255.db2.gz	SSJQVDUAKDRWTA-TUPTZLRNSA-N	-1	0	568.535	-0.087	10	0	in-vitro	KBAERM
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](Oc2ccc3c(c2)oc(=O)cc3C(F)(F)F)(C(=O)[O-])C[C@@H]1O	ZINC000077319845	553665137	/nfs/dbraw/zinc/66/51/37/553665137.db2.gz	OLMNXSREKHGGBU-HWMSZDBVSA-N	-1	0	521.397	-0.660	10	0	in-vitro	KBAERM
CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000085603384	553685101	/nfs/dbraw/zinc/68/51/01/553685101.db2.gz	YMDOKCNVHRLQKQ-LFBFJMOVSA-N	-1	0	670.745	-0.131	10	0		KBAERM
CC(=O)N[C@H]1[C@H]([C@@H](O)[C@@H](O)CO)O[C@@](Oc2ccc3c(c2)oc(=O)cc3C(F)(F)F)(C(=O)[O-])C[C@@H]1O	ZINC000100057835	554197048	/nfs/dbraw/zinc/19/70/48/554197048.db2.gz	OLMNXSREKHGGBU-QUUFWKMUSA-N	-1	0	521.397	-0.660	10	0		KBAERM
CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](CC(C)C)[C@H](O)CC(=O)N[C@H](C)C(=O)N[C@H](C[C@H](C)CO)[C@H](O)CC(=O)[O-])C(C)C)C(C)C	ZINC000253388401	291420383	/nfs/dbraw/zinc/42/03/83/291420383.db2.gz	SNPUUTQIPHTWGL-AGQMIGGFSA-N	-1	0	659.822	-0.587	10	0		KBAERM
CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](CC(C)C)[C@H](O)CC(=O)N[C@H](C)C(=O)N[C@H](C[C@H](C)CO)[C@@H](O)CC(=O)[O-])C(C)C)C(C)C	ZINC000253388402	291420384	/nfs/dbraw/zinc/42/03/84/291420384.db2.gz	SNPUUTQIPHTWGL-JZIKFQBISA-N	-1	0	659.822	-0.587	10	0		KBAERM
CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](CC(C)C)[C@H](O)CC(=O)N[C@H](C)C(=O)N[C@H](C[C@@H](C)CO)[C@@H](O)CC(=O)[O-])C(C)C)C(C)C	ZINC000253388403	517359918	/nfs/dbraw/zinc/35/99/18/517359918.db2.gz	SNPUUTQIPHTWGL-SGZLWJCCSA-N	-1	0	659.822	-0.587	10	0		KBAERM
CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](CC(C)C)[C@H](O)CC(=O)N[C@H](C)C(=O)N[C@H](C[C@@H](C)CO)[C@H](O)CC(=O)[O-])C(C)C)C(C)C	ZINC000253388404	517357860	/nfs/dbraw/zinc/35/78/60/517357860.db2.gz	SNPUUTQIPHTWGL-UBKDWIRTSA-N	-1	0	659.822	-0.587	10	0		KBAERM
C[C@@]1(O)CC[C@@H]2C(C(=O)[O-])=CO[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3OC(=O)/C=C/c3ccc(O)cc3)[C@@H]21	ZINC000253532244	560038123	/nfs/dbraw/zinc/03/81/23/560038123.db2.gz	LWORTIDRRYUBBP-BHCJREJUSA-N	-1	0	522.503	-0.125	10	0		KBAERM
C[C@]1(O)CC[C@H]2C(C(=O)[O-])=CO[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3OC(=O)/C=C/c3ccc(O)cc3)[C@@H]21	ZINC000253532245	560038129	/nfs/dbraw/zinc/03/81/29/560038129.db2.gz	LWORTIDRRYUBBP-BHLJQYKJSA-N	-1	0	522.503	-0.125	10	0		KBAERM
C[C@@]1(O)CC[C@H]2C(C(=O)[O-])=CO[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3OC(=O)/C=C/c3ccc(O)cc3)[C@@H]21	ZINC000253532246	560038128	/nfs/dbraw/zinc/03/81/28/560038128.db2.gz	LWORTIDRRYUBBP-BQMLOZKDSA-N	-1	0	522.503	-0.125	10	0		KBAERM
C[C@]1(O)CC[C@@H]2C(C(=O)[O-])=CO[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3OC(=O)/C=C/c3ccc(O)cc3)[C@@H]21	ZINC000253532247	560038131	/nfs/dbraw/zinc/03/81/31/560038131.db2.gz	LWORTIDRRYUBBP-DSQCTTEPSA-N	-1	0	522.503	-0.125	10	0		KBAERM
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)CCC(=O)[O-])C(N)=O	ZINC000301320022	572143601	/nfs/dbraw/zinc/14/36/01/572143601.db2.gz	JLDIOARSBHLNAF-QKUYTOGTSA-N	-1	0	841.001	-0.621	10	0		KBAERM