smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCCCCCCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1ccccc1	ZINC000100405489	520033544	/nfs/dbraw/zinc/03/35/44/520033544.db2.gz	NUODWNMBRATLJW-JOCHJYFZSA-N	0	1	391.511	5.625	10	30		GKEEMN
CCCCCCCCCCCCCCCO[P@](=O)([O-])OCC[N+](C)(C)C	ZINC000103004387	571048680	/nfs/dbraw/zinc/04/86/80/571048680.db2.gz	HITMISAYDYAKTA-UHFFFAOYSA-O	0	1	394.557	5.917	10	30		GKEEMN
CCN(CC)c1ccc(C=[NH+][N-]c2nc(-c3ccc(Cl)cc3)cs2)cc1	ZINC000031904259	520885907	/nfs/dbraw/zinc/88/59/07/520885907.db2.gz	ZKOIYNGHGWITNY-XKZIYDEJSA-N	0	1	384.936	5.756	10	30		GKEEMN
COc1cc(C=NN=c2[nH]c3ccccc3s2)ccc1OCc1ccccc1	ZINC000033924212	522008506	/nfs/dbraw/zinc/00/85/06/522008506.db2.gz	YJKCURVEYNVXQN-UCQKPKSFSA-N	0	1	389.480	5.330	10	30		GKEEMN
COc1cc(C=[NH+][N-]c2nc3ccccc3s2)ccc1OCc1ccccc1	ZINC000033924212	522008515	/nfs/dbraw/zinc/00/85/15/522008515.db2.gz	YJKCURVEYNVXQN-UCQKPKSFSA-N	0	1	389.480	5.330	10	30		GKEEMN
Cc1ccc(S(=O)(=O)Nc2ccccc2/N=C\c2c[nH]c3ccccc23)cc1	ZINC000004980076	525616064	/nfs/dbraw/zinc/61/60/64/525616064.db2.gz	BDCJLWCVMJOTKN-IWIPYMOSSA-N	0	1	389.480	5.028	10	30		GKEEMN
COc1cc(OC)c(OC)cc1CN=Nc1c(Cl)cc(Cl)cc1Cl	ZINC000005915427	570461548	/nfs/dbraw/zinc/46/15/48/570461548.db2.gz	KLPRUKMEXRYALH-DNTJNYDQSA-N	0	1	389.666	5.119	10	30		GKEEMN
CC(C)(C)C1CCN(CC#Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1	ZINC000005351763	212080505	/nfs/dbraw/zinc/08/05/05/212080505.db2.gz	KCVJZJNNTBOLKH-UHFFFAOYSA-N	0	1	391.399	5.834	10	30		GKEEMN
Fc1ccc(CN=Nc2c(Cl)cc(Cl)cc2Cl)cc1Br	ZINC000005943786	204158815	/nfs/dbraw/zinc/15/88/15/204158815.db2.gz	ZQTSPZMHYUHKCI-KPSZGOFPSA-N	0	1	396.474	5.994	10	30		GKEEMN
CC(C)(C)c1cc(C=NNc2nc3ccccc3s2)cc(C(C)(C)C)c1O	ZINC000005555127	204140818	/nfs/dbraw/zinc/14/08/18/204140818.db2.gz	ZMGGMOYACNGKQH-YDZHTSKRSA-N	0	1	381.545	6.043	10	30		GKEEMN
N#Cc1nc(-c2ccc(OCc3ccccc3)c(C(F)(F)F)c2)cc2[nH]cnc21	ZINC000058538432	205177087	/nfs/dbraw/zinc/17/70/87/205177087.db2.gz	LBVYCMHCZWZKPI-UHFFFAOYSA-N	0	1	394.356	5.094	10	30		GKEEMN
CCCCCCCCCCCCCCCCO[P@](=O)([O-])OCC[NH2+]C	ZINC000100036386	520001442	/nfs/dbraw/zinc/00/14/42/520001442.db2.gz	SFLXSAZUWOKRAZ-UHFFFAOYSA-N	0	1	379.522	5.821	10	30		GKEEMN
CC(C)=CCc1cc(/C=C/C(=O)c2ccc(O)cc2O)cc(CC=C(C)C)c1O	ZINC000004097695	560194915	/nfs/dbraw/zinc/19/49/15/560194915.db2.gz	PEKZTKWPHQWTIM-KPKJPENVSA-N	0	1	392.495	5.717	10	30	biogenic,in-vitro	GKEEMN
N#CCCNCCc1ccc(N=Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1	ZINC000585660567	570321966	/nfs/dbraw/zinc/32/19/66/570321966.db2.gz	CTHVEWXLTMVQKZ-UHFFFAOYSA-N	0	1	392.246	5.363	10	30		GKEEMN
Cc1ccc(-c2[nH]nc3c2[C@@H](c2cccs2)C2=C(CC(C)(C)CC2=O)N3)cc1	ZINC000006733066	570557194	/nfs/dbraw/zinc/55/71/94/570557194.db2.gz	NPNALXJWNLIHDT-IBGZPJMESA-N	0	1	389.524	5.647	10	30		GKEEMN
Cc1cc(NC(=NC2CCCCCC2)Nc2nccs2)c2ccccc2n1	ZINC000026147428	212156932	/nfs/dbraw/zinc/15/69/32/212156932.db2.gz	DQBUUVLONKHCNV-UHFFFAOYSA-N	0	1	379.533	5.603	10	30		GKEEMN
CC(C)=CCC/C(C)=C/COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1	ZINC000014777830	221316799	/nfs/dbraw/zinc/31/67/99/221316799.db2.gz	YGNHPWQWWZLUBY-UHGDPLQBSA-N	0	1	392.495	6.065	10	30	biogenic,in-vitro	GKEEMN
CCOC(=O)c1c(/N=C/c2cc(Cl)cc(Cl)c2O)sc2c1CCCC2	ZINC000100034758	521375797	/nfs/dbraw/zinc/37/57/97/521375797.db2.gz	LRQQPERDYIUNJL-ZVBGSRNCSA-N	0	1	398.311	5.567	10	30		GKEEMN
Oc1c(Cl)cc(Cl)cc1/C=N/c1ccc(Br)c(Cl)c1	ZINC000100032281	526324549	/nfs/dbraw/zinc/32/45/49/526324549.db2.gz	WEXVOIDJOWWTPW-NGYBGAFCSA-N	0	1	379.468	5.866	10	30		GKEEMN
O=C(Nc1ccccc1)c1ccccc1/N=C\c1cc(Cl)cc(Cl)c1O	ZINC000100456693	527400446	/nfs/dbraw/zinc/40/04/46/527400446.db2.gz	HWTVYUBDPHVVOS-FMCGGJTJSA-N	0	1	385.250	5.702	10	30		GKEEMN
Cc1noc(C)c1NC(=NC1CCCCC1)Nc1cc(C)nc2ccccc21	ZINC000026154222	209242387	/nfs/dbraw/zinc/24/23/87/209242387.db2.gz	PDGVLIVEYGYVFM-UHFFFAOYSA-N	0	1	377.492	5.170	10	30		GKEEMN
Cc1cc(NC(=NC2CCCCC2)Nc2nc3ccccc3[nH]2)c2ccccc2n1	ZINC000029570184	207364900	/nfs/dbraw/zinc/36/49/00/207364900.db2.gz	VAXJLGMBENEDDX-UHFFFAOYSA-N	0	1	398.514	5.441	10	30		GKEEMN
CC(N=Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(Br)cc1	ZINC000033416804	518451670	/nfs/dbraw/zinc/45/16/70/518451670.db2.gz	OXOSCVZPUOJRRL-NKVSQWTQSA-N	0	1	391.618	5.957	10	30		GKEEMN
CCCCCCCCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1ccccc1	ZINC000100405492	520033197	/nfs/dbraw/zinc/03/31/97/520033197.db2.gz	NUODWNMBRATLJW-QFIPXVFZSA-N	0	1	391.511	5.625	10	30		GKEEMN
COc1cc(CN=Nc2c(Cl)cc(Cl)cc2Cl)cc(OC)c1OC	ZINC000005915674	570461640	/nfs/dbraw/zinc/46/16/40/570461640.db2.gz	BKCJHKXHWZIENP-DNTJNYDQSA-N	0	1	389.666	5.119	10	30		GKEEMN
CC(N=Nc1cc(C(F)(F)F)ccc1Cl)c1cccc(Br)c1	ZINC000034864748	518451344	/nfs/dbraw/zinc/45/13/44/518451344.db2.gz	KIGKUJZUJFNPDG-NKVSQWTQSA-N	0	1	391.618	5.957	10	30		GKEEMN
CCCCCCCCCCCCCCCCCCO[P@](=O)([O-])OCC[NH3+]	ZINC000100036984	519997628	/nfs/dbraw/zinc/99/76/28/519997628.db2.gz	KXQFEQCWKGGMES-UHFFFAOYSA-N	0	1	393.549	6.340	10	30		GKEEMN
CCC(N=Nc1ccnc2cc(Cl)ccc12)c1ccc(OC(F)F)cc1	ZINC000059347572	520176361	/nfs/dbraw/zinc/17/63/61/520176361.db2.gz	MUHJGAZDKNXFEJ-JLPGSUDCSA-N	0	1	375.806	5.716	10	30		GKEEMN
C=CCC(O)(CC=C)c1ccc(CN(CCC)Cc2ccc(OC)c(OC)c2)o1	ZINC000036156213	570553538	/nfs/dbraw/zinc/55/35/38/570553538.db2.gz	KXDUUJBLEXLXIM-UHFFFAOYSA-N	0	1	399.531	5.049	10	30		GKEEMN
CCCCCCCCCCCCCCO[P@](=O)([O-])OCC[N+](C)(C)C	ZINC000044404231	570632793	/nfs/dbraw/zinc/63/27/93/570632793.db2.gz	BETUMLXGYDBOLV-UHFFFAOYSA-O	0	1	380.530	5.527	10	30		GKEEMN
COC(=O)c1c(/N=C/c2cc(Cl)cc(Cl)c2O)sc2c1CCCC2	ZINC000100034750	521748246	/nfs/dbraw/zinc/74/82/46/521748246.db2.gz	ZRTSTBPYFPGPQJ-DNTJNYDQSA-N	0	1	384.284	5.177	10	30		GKEEMN
Clc1cc(Cl)c(N=NCc2cccc(Br)c2)c(Cl)c1	ZINC000005568432	570446809	/nfs/dbraw/zinc/44/68/09/570446809.db2.gz	DASCVEOFRJQVJX-CNHKJKLMSA-N	0	1	378.484	5.855	10	30		GKEEMN
Cc1ccc(-c2[nH]nc3c2[C@H](c2cccs2)C2=C(CC(C)(C)CC2=O)N3)cc1	ZINC000006733067	570557216	/nfs/dbraw/zinc/55/72/16/570557216.db2.gz	NPNALXJWNLIHDT-LJQANCHMSA-N	0	1	389.524	5.647	10	30		GKEEMN
CC(N=Nc1ccc(S(C)(=O)=O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C	ZINC000003927341	209228319	/nfs/dbraw/zinc/22/83/19/209228319.db2.gz	KGRBTTOECAZCNW-LFVJCYFKSA-N	0	1	398.572	5.275	10	30	in-man	GKEEMN
O=C(/C=C\C1=C(N2CCCC2)Cc2ccccc21)c1ccc(Br)cc1	ZINC000033376567	527652988	/nfs/dbraw/zinc/65/29/88/527652988.db2.gz	SGJCWZQCTZPTIL-QXMHVHEDSA-N	0	1	394.312	5.251	10	30		GKEEMN