smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])c1n[n-][nH]c1=S	1650648	342954570	/nfs/dbraw/zinc/95/45/70/342954570.db2.gz	GNCPNAQCXHPXOX-UHFFFAOYSA-N	-2	0	145.143	-0.208	40	0		ABABRL
O=C([O-])C1(C(=O)[O-])CC(O)C1	38882325	343191526	/nfs/dbraw/zinc/19/15/26/343191526.db2.gz	ZLPNWTJXLKERCL-UHFFFAOYSA-N	-2	0	160.125	-0.703	40	0		ABABRL
C=C(C(=O)[O-])C(=O)[O-]	1605881	166112908	/nfs/dbraw/zinc/11/29/08/166112908.db2.gz	PSZAEHPBBUYICS-UHFFFAOYSA-N	-2	0	116.072	-0.288	40	0		ABABRL
C=CC(=O)OCCOP(=O)([O-])[O-]	2572116	166159356	/nfs/dbraw/zinc/15/93/56/166159356.db2.gz	UDXXYUDJOHIIDZ-UHFFFAOYSA-N	-2	0	196.095	-0.175	40	0		ABABRL
CC(=O)N[C@@H](C(=O)[O-])[C@H](C)C(=O)[O-]	1737906	166277312	/nfs/dbraw/zinc/27/73/12/166277312.db2.gz	OOAALZXCVSKRAB-WVZVXSGGSA-N	-2	0	189.167	-0.704	40	0		ABABRL
CC(=O)N[C@@H](C(=O)[O-])[C@@H](C)C(=O)[O-]	1737909	166277538	/nfs/dbraw/zinc/27/75/38/166277538.db2.gz	OOAALZXCVSKRAB-NQXXGFSBSA-N	-2	0	189.167	-0.704	40	0		ABABRL
CC(=O)N[C@H](C(=O)[O-])[C@@H](C)C(=O)[O-]	1737903	166279431	/nfs/dbraw/zinc/27/94/31/166279431.db2.gz	OOAALZXCVSKRAB-WUJLRWPWSA-N	-2	0	189.167	-0.704	40	0		ABABRL
CC(=O)N[C@H](C(=O)[O-])[C@H](C)C(=O)[O-]	1737900	166279526	/nfs/dbraw/zinc/27/95/26/166279526.db2.gz	OOAALZXCVSKRAB-UCORVYFPSA-N	-2	0	189.167	-0.704	40	0		ABABRL
CC(=O)O[C@@H](CC(=O)[O-])C(=O)[O-]	1661435	166290452	/nfs/dbraw/zinc/29/04/52/166290452.db2.gz	UYVRPHIVOKUAPF-BYPYZUCNSA-N	-2	0	176.124	-0.523	40	0		ABABRL
CC(=O)O[C@H](CC(=O)[O-])C(=O)[O-]	2048570	166292169	/nfs/dbraw/zinc/29/21/69/166292169.db2.gz	UYVRPHIVOKUAPF-SCSAIBSYSA-N	-2	0	176.124	-0.523	40	0		ABABRL
CC(=O)SC(C(=O)[O-])C(=O)[O-]	1626913	166296634	/nfs/dbraw/zinc/29/66/34/166296634.db2.gz	ZMTJLABSIFKUBF-UHFFFAOYSA-N	-2	0	178.165	-0.196	40	0		ABABRL
CC(=O)[C@@H](O)COP(=O)([O-])[O-]	3869869	166299339	/nfs/dbraw/zinc/29/93/39/166299339.db2.gz	OKYHYXLCTGGOLM-BYPYZUCNSA-N	-2	0	184.084	-0.954	40	0	in-vitro,metabolite	ABABRL
CC(=O)[C@H](O)COP(=O)([O-])[O-]	30729405	166309252	/nfs/dbraw/zinc/30/92/52/166309252.db2.gz	OKYHYXLCTGGOLM-SCSAIBSYSA-N	-2	0	184.084	-0.954	40	0	in-vitro,metabolite	ABABRL
COP(=O)([O-])[O-]	43919916	168201544	/nfs/dbraw/zinc/20/15/44/168201544.db2.gz	CAAULPUQFIIOTL-UHFFFAOYSA-N	-2	0	112.021	-0.275	40	0	in-vitro	ABABRL
CC(=CCC(=O)[O-])C(=O)C(=O)[O-]	85473479	168318039	/nfs/dbraw/zinc/31/80/39/168318039.db2.gz	AZAMSTQBPOVYAK-SWOZAWMQSA-N	-2	0	172.136	-0.083	40	0		ABABRL
C[C@@H](CC(=O)[O-])C(C(=O)[O-])C(=O)[O-]	2033744	168333318	/nfs/dbraw/zinc/33/33/18/168333318.db2.gz	HZPIPRAJSKIBIB-VKHMYHEASA-N	-3	0	190.151	-0.117	40	0	in-vitro	ABABRL
C[C@@H](NC(=O)/C=C\C(=O)[O-])C(=O)[O-]	104807475	168375006	/nfs/dbraw/zinc/37/50/06/168375006.db2.gz	GNLCKFJPWPKISM-BLDZNJJUSA-N	-2	0	187.151	-0.784	40	0		ABABRL
C[C@@]1(C(=O)[O-])N[C@@H](C(=O)[O-])CS1	1701051	168499017	/nfs/dbraw/zinc/49/90/17/168499017.db2.gz	JCAKCGQZNBEITC-AWFVSMACSA-N	-2	0	191.208	-0.423	40	0		ABABRL
C[C@H](NC(=O)/C=C\C(=O)[O-])C(=O)[O-]	104807472	168561197	/nfs/dbraw/zinc/56/11/97/168561197.db2.gz	GNLCKFJPWPKISM-SWOZAWMQSA-N	-2	0	187.151	-0.784	40	0		ABABRL
Cn1[n-]c(C(=O)[O-])c(CCO)c1=O	45930301	169059231	/nfs/dbraw/zinc/05/92/31/169059231.db2.gz	WEPCCSRYTLKWIP-UHFFFAOYSA-N	-2	0	186.167	-0.641	40	0		ABABRL
Cn1[n-]c(C(=O)[O-])c(F)c1=O	96509321	169059726	/nfs/dbraw/zinc/05/97/26/169059726.db2.gz	HOICDZHPLVLGPC-UHFFFAOYSA-N	-2	0	160.104	-0.037	40	0		ABABRL
N#CNc1nc([O-])cc(=O)[n-]1	13597363	169107003	/nfs/dbraw/zinc/10/70/03/169107003.db2.gz	SPAJGBOXQITFMS-UHFFFAOYSA-N	-2	0	152.113	-0.219	40	0		ABABRL
N=C1SCC(=O)[C@H]1C(=O)[O-]	100502721	169144447	/nfs/dbraw/zinc/14/44/47/169144447.db2.gz	ITSVXAVQGKTYQN-GSVOUGTGSA-N	-2	0	159.166	-0.020	40	0		ABABRL
N=C1SCC(=O)[C@@H]1C(=O)[O-]	4622319	169144494	/nfs/dbraw/zinc/14/44/94/169144494.db2.gz	ITSVXAVQGKTYQN-VKHMYHEASA-N	-2	0	159.166	-0.020	40	0		ABABRL
N[C@@H](C(=O)[O-])C(F)(F)C(=O)[O-]	2028223	169241648	/nfs/dbraw/zinc/24/16/48/169241648.db2.gz	ZDNZCAJNMQJPRB-SFOWXEAESA-N	-2	0	169.083	-0.882	40	0		ABABRL
[NH3+][C@@H](CCC(=O)[O-])P(=O)([O-])[O-]	5112948	169243116	/nfs/dbraw/zinc/24/31/16/169243116.db2.gz	SODXFOVXZATGPJ-GSVOUGTGSA-N	-2	0	183.100	-0.686	40	0		ABABRL
[NH3+][C@@H](CCCC(=O)[O-])P(=O)([O-])[O-]	5411114	169244281	/nfs/dbraw/zinc/24/42/81/169244281.db2.gz	UWQOMZBRRDKVBM-SCSAIBSYSA-N	-2	0	197.127	-0.296	40	0		ABABRL
N[C@H](C(=O)[O-])C(F)(F)C(=O)[O-]	1563894	169262351	/nfs/dbraw/zinc/26/23/51/169262351.db2.gz	ZDNZCAJNMQJPRB-PVQJCKRUSA-N	-2	0	169.083	-0.882	40	0		ABABRL
[NH3+][C@H](CCCC(=O)[O-])P(=O)([O-])[O-]	1720914	169265063	/nfs/dbraw/zinc/26/50/63/169265063.db2.gz	UWQOMZBRRDKVBM-BYPYZUCNSA-N	-2	0	197.127	-0.296	40	0		ABABRL
[NH3+][C@H](CCC(=O)[O-])P(=O)([O-])[O-]	1720915	169265146	/nfs/dbraw/zinc/26/51/46/169265146.db2.gz	SODXFOVXZATGPJ-VKHMYHEASA-N	-2	0	183.100	-0.686	40	0		ABABRL
O=C([O-])/C=C/S(=O)(=O)[O-]	1711665	169334191	/nfs/dbraw/zinc/33/41/91/169334191.db2.gz	UJTXYFXSCAQCRB-OWOJBTEDSA-N	-2	0	152.127	-0.528	40	0		ABABRL
O=C([O-])/C=C\C(=O)[O-]	12358683	169335230	/nfs/dbraw/zinc/33/52/30/169335230.db2.gz	VZCYOOQTPOCHFL-UPHRSURJSA-N	-2	0	116.072	-0.288	40	0	in-man	ABABRL
O=C([O-])/C=C\S(=O)(=O)[O-]	31946841	169335440	/nfs/dbraw/zinc/33/54/40/169335440.db2.gz	UJTXYFXSCAQCRB-UPHRSURJSA-N	-2	0	152.127	-0.528	40	0		ABABRL
O=C([O-])C1=C[C@@H](C(=O)[O-])N=N1	39566038	169335828	/nfs/dbraw/zinc/33/58/28/169335828.db2.gz	LQDYZRTWTUKSDI-REOHCLBHSA-N	-2	0	156.097	-0.126	40	0		ABABRL
O=C([O-])C1=C[C@H](C(=O)[O-])N=N1	39566039	169335836	/nfs/dbraw/zinc/33/58/36/169335836.db2.gz	LQDYZRTWTUKSDI-UWTATZPHSA-N	-2	0	156.097	-0.126	40	0		ABABRL
O=C([O-])C1=NO[C@H](C(=O)[O-])C1	140911054	169336365	/nfs/dbraw/zinc/33/63/65/169336365.db2.gz	MJSVMVKGDXJZAK-VKHMYHEASA-N	-2	0	159.097	-0.700	40	0		ABABRL
O=C([O-])C1=NO[C@@H](C(=O)[O-])C1	140911237	169337000	/nfs/dbraw/zinc/33/70/00/169337000.db2.gz	MJSVMVKGDXJZAK-GSVOUGTGSA-N	-2	0	159.097	-0.700	40	0		ABABRL
O=C([O-])CCCC(O)(O)C(=O)[O-]	1581065	169337878	/nfs/dbraw/zinc/33/78/78/169337878.db2.gz	TZUKOZLIGAONSL-UHFFFAOYSA-N	-2	0	178.140	-0.993	40	0		ABABRL
O=C([O-])CC[C@H](O)CC(=O)[O-]	5112933	169339273	/nfs/dbraw/zinc/33/92/73/169339273.db2.gz	YVOMYDHIQVMMTA-BYPYZUCNSA-N	-2	0	162.141	-0.313	40	0	endogenous,in-man	ABABRL
O=C([O-])CNC(=O)[O-]	2507912	169340966	/nfs/dbraw/zinc/34/09/66/169340966.db2.gz	UCWMWNHWCYYDTD-UHFFFAOYSA-N	-2	0	119.076	-0.661	40	0	in-vitro	ABABRL
O=C([O-])C[C@@H](CS(=O)[O-])C(=O)[O-]	17059010	169341703	/nfs/dbraw/zinc/34/17/03/169341703.db2.gz	XJUGMLZTGZPGCS-VKHMYHEASA-N	-3	0	196.180	-0.616	40	0		ABABRL
O=C([O-])CSc1nncc(=O)[n-]1	8727473	169341820	/nfs/dbraw/zinc/34/18/20/169341820.db2.gz	JUYHRDUSOVNGBQ-UHFFFAOYSA-N	-2	0	187.180	-0.246	40	0		ABABRL
O=C([O-])COCC([O-])=S	71603262	169342041	/nfs/dbraw/zinc/34/20/41/169342041.db2.gz	IBCFHZJCXQOYCM-UHFFFAOYSA-N	-2	0	150.155	-0.027	40	0		ABABRL
O=C([O-])COP(=O)([O-])[O-]	3869735	169342419	/nfs/dbraw/zinc/34/24/19/169342419.db2.gz	ASCFNMCAHFUBCO-UHFFFAOYSA-N	-3	0	156.030	-0.820	40	0	endogenous,in-man	ABABRL
O=C([O-])C[C@@H](C(=O)[O-])n1ccnc1	4130788	169342469	/nfs/dbraw/zinc/34/24/69/169342469.db2.gz	XDEYGEMCCIXMQL-YFKPBYRVSA-N	-2	0	184.151	-0.017	40	0		ABABRL
O=C([O-])C[C@@H]1CC(=O)O[C@@H]1C(=O)[O-]	3846666	169342670	/nfs/dbraw/zinc/34/26/70/169342670.db2.gz	DUCSQQQBESGYKY-CVYQJGLWSA-N	-2	0	188.135	-0.523	40	0		ABABRL
O=C([O-])C[C@@H]1CC(=O)O[C@H]1C(=O)[O-]	3846664	169342776	/nfs/dbraw/zinc/34/27/76/169342776.db2.gz	DUCSQQQBESGYKY-AWFVSMACSA-N	-2	0	188.135	-0.523	40	0		ABABRL
O=C([O-])C[C@H]1CC(=O)O[C@H]1C(=O)[O-]	3846663	169343121	/nfs/dbraw/zinc/34/31/21/169343121.db2.gz	DUCSQQQBESGYKY-BBIVZNJYSA-N	-2	0	188.135	-0.523	40	0		ABABRL
O=C([O-])C[C@H](CS(=O)[O-])C(=O)[O-]	17059013	169343309	/nfs/dbraw/zinc/34/33/09/169343309.db2.gz	XJUGMLZTGZPGCS-GSVOUGTGSA-N	-3	0	196.180	-0.616	40	0		ABABRL
O=C([O-])C[C@H]1CC(=O)O[C@@H]1C(=O)[O-]	3846665	169343360	/nfs/dbraw/zinc/34/33/60/169343360.db2.gz	DUCSQQQBESGYKY-DZSWIPIPSA-N	-2	0	188.135	-0.523	40	0		ABABRL
O=C([O-])C[C@H](F)C(=O)[O-]	15217141	169343370	/nfs/dbraw/zinc/34/33/70/169343370.db2.gz	WVFZPKYHJCLEET-REOHCLBHSA-N	-2	0	136.078	-0.116	40	0		ABABRL
O=C([O-])Cc1c[n-]n(CCO)c1=O	103635721	169344445	/nfs/dbraw/zinc/34/44/45/169344445.db2.gz	PFWGPRKGTMHBPQ-UHFFFAOYSA-N	-2	0	186.167	-0.792	40	0		ABABRL
O=C([O-])OP(=O)([O-])[O-]	85565815	169344870	/nfs/dbraw/zinc/34/48/70/169344870.db2.gz	LQQCGEGRINLHDP-UHFFFAOYSA-N	-3	0	142.003	-0.226	40	0	in-vitro	ABABRL
O=C([O-])[C@@H]1C=C[C@@H]2O[C@@H]2[C@@H]1C(=O)[O-]	5411928	169345919	/nfs/dbraw/zinc/34/59/19/169345919.db2.gz	FBMKWBRIQCKFSY-MOJAZDJTSA-N	-2	0	184.147	-0.275	40	0		ABABRL
O=C([O-])[C@@H]1C=C[C@H]2O[C@H]2[C@@H]1C(=O)[O-]	5411926	169346238	/nfs/dbraw/zinc/34/62/38/169346238.db2.gz	FBMKWBRIQCKFSY-KVTDHHQDSA-N	-2	0	184.147	-0.275	40	0		ABABRL
O=C([O-])[C@@H]1CCC1(C(=O)[O-])C(=O)[O-]	4416918	169346877	/nfs/dbraw/zinc/34/68/77/169346877.db2.gz	CMLOVBIZVAKNJA-VKHMYHEASA-N	-3	0	188.135	-0.363	40	0		ABABRL
O=C([O-])[C@@H]1COC[C@H]1C(=O)[O-]	60121546	169348528	/nfs/dbraw/zinc/34/85/28/169348528.db2.gz	QUHAOMPZQHGTKN-QWWZWVQMSA-N	-2	0	160.125	-0.582	40	0		ABABRL
O=C([O-])[C@@H]1CO[C@H](C(=O)[O-])C1	142666102	169348540	/nfs/dbraw/zinc/34/85/40/169348540.db2.gz	XPMMKCKFOUDICN-IMJSIDKUSA-N	-2	0	160.125	-0.439	40	0		ABABRL
O=C([O-])[C@@H]1C[C@@H](C(=O)[O-])CO1	142666315	169348558	/nfs/dbraw/zinc/34/85/58/169348558.db2.gz	XPMMKCKFOUDICN-DMTCNVIQSA-N	-2	0	160.125	-0.439	40	0		ABABRL
O=C([O-])[C@@H]1COC[C@@H]1C(=O)[O-]	39066916	169348739	/nfs/dbraw/zinc/34/87/39/169348739.db2.gz	QUHAOMPZQHGTKN-ZXZARUISSA-N	-2	0	160.125	-0.582	40	0	in-vitro	ABABRL
O=C([O-])[C@@H]1CO[C@@H](C(=O)[O-])C1	142666489	169349017	/nfs/dbraw/zinc/34/90/17/169349017.db2.gz	XPMMKCKFOUDICN-IUYQGCFVSA-N	-2	0	160.125	-0.439	40	0		ABABRL
O=C([O-])[C@H]1CCC1(C(=O)[O-])C(=O)[O-]	1712885	169352168	/nfs/dbraw/zinc/35/21/68/169352168.db2.gz	CMLOVBIZVAKNJA-GSVOUGTGSA-N	-3	0	188.135	-0.363	40	0		ABABRL
O=C([O-])[C@H]1COC[C@@H]1C(=O)[O-]	60121549	169353690	/nfs/dbraw/zinc/35/36/90/169353690.db2.gz	QUHAOMPZQHGTKN-IMJSIDKUSA-N	-2	0	160.125	-0.582	40	0		ABABRL
O=C([O-])[C@H]1CO[C@@H](C(=O)[O-])C1	142666690	169353949	/nfs/dbraw/zinc/35/39/49/169353949.db2.gz	XPMMKCKFOUDICN-QWWZWVQMSA-N	-2	0	160.125	-0.439	40	0		ABABRL
O=C([O-])c1cc(=O)c2c(=O)[nH][n-]c2[nH]1	40546292	169355511	/nfs/dbraw/zinc/35/55/11/169355511.db2.gz	XRCSSUZAIKHTOM-UHFFFAOYSA-N	-2	0	195.134	-0.757	40	0		ABABRL
O=C([O-])c1c[n-]c(C(=O)[O-])[nH+]1	39057882	169355665	/nfs/dbraw/zinc/35/56/65/169355665.db2.gz	ZUUNZDIGHGJBAR-UHFFFAOYSA-N	-2	0	156.097	-0.194	40	0		ABABRL
O=C([O-])c1cc2[nH]c(=O)[nH]c([O-])c-2n1	1581315	169357002	/nfs/dbraw/zinc/35/70/02/169357002.db2.gz	RBHWIRGNCLXAJS-UHFFFAOYSA-N	-2	0	195.134	-0.757	40	0		ABABRL
O=C([O-])c1ccc(=O)n([O-])c1	169717402	169357246	/nfs/dbraw/zinc/35/72/46/169357246.db2.gz	NJMYRICYRDFLBY-UHFFFAOYSA-N	-2	0	155.109	-0.216	40	0		ABABRL
O=C([O-])c1ccc([O-])[nH]c1=O	30729386	169358149	/nfs/dbraw/zinc/35/81/49/169358149.db2.gz	IGCZQNUHGOYVJI-UHFFFAOYSA-N	-2	0	155.109	-0.221	40	0	in-vitro	ABABRL
O=C([O-])c1ccc(=O)n([O-])c1	6524930	169358362	/nfs/dbraw/zinc/35/83/62/169358362.db2.gz	NJMYRICYRDFLBY-UHFFFAOYSA-O	-2	0	156.117	-0.385	40	0		ABABRL
O=C([O-])c1cncnc1C(=O)[O-]	1611845	169360730	/nfs/dbraw/zinc/36/07/30/169360730.db2.gz	HZMKWGOYWYBPRV-UHFFFAOYSA-N	-2	0	168.108	-0.127	40	0	in-vitro	ABABRL
O=C1C[C@@H]2C[C@H]1[C@H](C(=O)[O-])[C@@H]2C(=O)[O-]	5031368	169381561	/nfs/dbraw/zinc/38/15/61/169381561.db2.gz	WJAOMMCYWSWQJD-HPQVQDLLSA-N	-2	0	198.174	-0.003	40	0		ABABRL
O=CN[C@@H](CCC(=O)[O-])C(=O)[O-]	1532827	169398295	/nfs/dbraw/zinc/39/82/95/169398295.db2.gz	ADZLWSMFHHHOBV-BYPYZUCNSA-N	-2	0	175.140	-0.950	40	0	endogenous,in-man	ABABRL
O=C([O-])[C@H]1[C@H]2C[C@H](CC2=O)[C@H]1C(=O)[O-]	5031369	171015039	/nfs/dbraw/zinc/01/50/39/171015039.db2.gz	WJAOMMCYWSWQJD-LCZOEFHHSA-N	-2	0	198.174	-0.003	40	0		ABABRL
O=C([O-])[C@@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)[O-]	5187673	171016309	/nfs/dbraw/zinc/01/63/09/171016309.db2.gz	ROWKCXLLOLDVIO-FBXFSONDSA-N	-2	0	184.147	-0.275	40	0		ABABRL
CC1(C)O[C@H](C(=O)[O-])[C@@H](C(=O)[O-])O1	5822312	171018037	/nfs/dbraw/zinc/01/80/37/171018037.db2.gz	ZJRYLTPWHABKIT-IMJSIDKUSA-N	-2	0	190.151	-0.324	40	0		ABABRL
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