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-])CCCCC(=NO)[N+](=O)[O-]	687767915	571985646	/nfs/dbraw/zinc/98/56/46/571985646.db2.gz	SGAHSHJMNBJQLT-UHFFFAOYSA-N	-1	2	190.155	0.696	10	30		ACEELM
CCCCC=[NH+]c1cc(=O)[nH]c(=O)[nH]1	59369638	572969736	/nfs/dbraw/zinc/96/97/36/572969736.db2.gz	OAKAEYSZDYIBMF-BJMVGYQFSA-N	-1	2	195.222	0.956	10	30		ACEELM
CCC#CCC(C(=O)[O-])C(=O)O	142541772	573453915	/nfs/dbraw/zinc/45/39/15/573453915.db2.gz	KLTCQZJIBMEAKM-UHFFFAOYSA-N	-1	2	170.164	0.575	10	30		ACEELM
C=C(C)C(C)(C(=O)[O-])C(=O)O	238068758	573753426	/nfs/dbraw/zinc/75/34/26/573753426.db2.gz	DUOXFCVEUCFPIT-UHFFFAOYSA-N	-1	2	158.153	0.738	10	30		ACEELM
C=CCONC(=O)CCc1c[nH+]c[nH]1	1449661720	1170568848	/nfs/dbraw/zinc/56/88/48/1170568848.db2.gz	ZQFWNCZTGWVRMP-UHFFFAOYSA-N	-1	2	195.222	0.576	10	30		ACEELM
C=CCO[N-]C(=O)C1=NNC(C)C1=O	1449654525	1170570392	/nfs/dbraw/zinc/57/03/92/1170570392.db2.gz	JKJZAUICIIJBNM-UHFFFAOYSA-N	-1	2	197.194	0.271	10	30		ACEELM
C=CC(C)(C)C(C(=O)[O-])C(=O)O	15120978	571756876	/nfs/dbraw/zinc/75/68/76/571756876.db2.gz	ZXPQYGXNZDJMOG-UHFFFAOYSA-N	-1	2	172.180	0.984	10	30		ACEELM
N#Cc1cc([N+](=O)[O-])c(=O)[n-]c1S	687761413	571961973	/nfs/dbraw/zinc/96/19/73/571961973.db2.gz	WGWRUGHLTBDZSD-UHFFFAOYSA-N	-1	2	197.175	0.856	10	30		ACEELM
C#CC(C)(C)C(C(=O)[O-])C(=O)O	34069505	572051206	/nfs/dbraw/zinc/05/12/06/572051206.db2.gz	YJQNGVRCSWULGY-UHFFFAOYSA-N	-1	2	170.164	0.431	10	30		ACEELM
C#C[C@@H](C(C)C)C(C(=O)[O-])C(=O)O	238213968	572344934	/nfs/dbraw/zinc/34/49/34/572344934.db2.gz	FDYPRXPHZNMURW-LURJTMIESA-N	-1	2	184.191	0.677	10	30		ACEELM
CCCC#CCC(C(=O)[O-])C(=O)O	238218080	572346648	/nfs/dbraw/zinc/34/66/48/572346648.db2.gz	FHWCEASDLZGMBV-UHFFFAOYSA-N	-1	2	184.191	0.965	10	30		ACEELM
C#CCCCC(C(=O)[O-])C(=O)O	238674196	572369143	/nfs/dbraw/zinc/36/91/43/572369143.db2.gz	GLBLQXOHMULXPC-UHFFFAOYSA-N	-1	2	170.164	0.575	10	30		ACEELM
C=CC(=C)CC(C(=O)[O-])C(=O)O	238673385	572374867	/nfs/dbraw/zinc/37/48/67/572374867.db2.gz	VNZMIJOZEUYBDT-UHFFFAOYSA-N	-1	2	170.164	0.904	10	30		ACEELM
O=C([O-])C(CCCS)C(=O)O	238674366	572382431	/nfs/dbraw/zinc/38/24/31/572382431.db2.gz	RSQIUFZAWQJFQZ-UHFFFAOYSA-N	-1	2	178.209	0.482	10	30		ACEELM
CC(=NO)C(=O)CCC(=O)[O-]	307780587	572504892	/nfs/dbraw/zinc/50/48/92/572504892.db2.gz	VNTGBVRGTVPDBN-UHFFFAOYSA-N	-1	2	159.141	0.270	10	30		ACEELM
CC(=O)C(CCC(=O)[O-])=NO	307784968	572518305	/nfs/dbraw/zinc/51/83/05/572518305.db2.gz	BEXZMRVHBAEUAK-UHFFFAOYSA-N	-1	2	159.141	0.270	10	30		ACEELM
C=C[C@@H](CC)C(C(=O)[O-])C(=O)O	238289897	572531688	/nfs/dbraw/zinc/53/16/88/572531688.db2.gz	VKUYOIFQOQLPCW-YFKPBYRVSA-N	-1	2	172.180	0.984	10	30		ACEELM
C/C(=N\O)C(=O)CCCC(=O)[O-]	307864554	572667608	/nfs/dbraw/zinc/66/76/08/572667608.db2.gz	LGEIXWGNCPJGNU-VMPITWQZSA-N	-1	2	173.168	0.661	10	30		ACEELM
C=C(C)[C@@H](C)C(C(=O)[O-])C(=O)O	238415100	572695703	/nfs/dbraw/zinc/69/57/03/572695703.db2.gz	QVASGDFJBUFANK-RXMQYKEDSA-N	-1	2	172.180	0.984	10	30		ACEELM
C=C1CC(C(=O)[O-])(C(=O)O)C1	306832920	572782694	/nfs/dbraw/zinc/78/26/94/572782694.db2.gz	OWOCGQANDMJCDN-UHFFFAOYSA-N	-1	2	156.137	0.492	10	30		ACEELM
CCC#CCCC(C(=O)[O-])C(=O)O	238173947	572966375	/nfs/dbraw/zinc/96/63/75/572966375.db2.gz	VCRKBSKLMHZILL-UHFFFAOYSA-N	-1	2	184.191	0.965	10	30		ACEELM
C#C[C@H](C(C)C)C(C(=O)[O-])C(=O)O	238191876	572978974	/nfs/dbraw/zinc/97/89/74/572978974.db2.gz	FDYPRXPHZNMURW-ZCFIWIBFSA-N	-1	2	184.191	0.677	10	30		ACEELM
Cc1nc(N(C)CC=NO)cc[nH+]1	714626503	573075212	/nfs/dbraw/zinc/07/52/12/573075212.db2.gz	ZPZLXMVZNFSUDG-UHFFFAOYSA-N	-1	2	180.211	0.681	10	30		ACEELM
N#CC[C@H]([NH3+])c1ncccc1O	104662376	573136678	/nfs/dbraw/zinc/13/66/78/573136678.db2.gz	DSUPZCPVJACGDZ-LURJTMIESA-N	-1	2	163.180	0.701	10	30		ACEELM
N#C/C(CCC(=O)[O-])=N\O	104736658	573229242	/nfs/dbraw/zinc/22/92/42/573229242.db2.gz	VPBRRWHKCOKFHS-DAXSKMNVSA-N	-1	2	142.114	0.205	10	30		ACEELM
COC(C)(C)c1nc(CC#N)n[nH]1	86075603	573251207	/nfs/dbraw/zinc/25/12/07/573251207.db2.gz	STLUQJZZGQVGFC-UHFFFAOYSA-N	-1	2	180.211	0.752	10	30		ACEELM
C#C[C@@H](CC)NC(=O)C(F)(F)C[NH3+]	308338110	573272523	/nfs/dbraw/zinc/27/25/23/573272523.db2.gz	PDHDVMOAZFFECB-LURJTMIESA-N	-1	2	190.193	0.108	10	30		ACEELM
C[N@H+]1Cc2c(nc[nH]c2=O)[C@H](C#N)C1	259608139	573316750	/nfs/dbraw/zinc/31/67/50/573316750.db2.gz	GMCQUJNHPSDWFI-ZCFIWIBFSA-N	-1	2	190.206	0.235	10	30		ACEELM
C[N@H+]1Cc2c(nc[nH]c2=O)[C@@H](C#N)C1	259608138	573317889	/nfs/dbraw/zinc/31/78/89/573317889.db2.gz	GMCQUJNHPSDWFI-LURJTMIESA-N	-1	2	190.206	0.235	10	30		ACEELM
COc1[nH]c(=O)c(C#N)cc1C(=O)[O-]	238393894	573434992	/nfs/dbraw/zinc/43/49/92/573434992.db2.gz	MUIFJEVMTHYNHT-UHFFFAOYSA-N	-1	2	194.146	0.366	10	30		ACEELM
C#CCO[N-]C(=O)[C@H](F)C(F)(F)F	308396561	573510677	/nfs/dbraw/zinc/51/06/77/573510677.db2.gz	DXXQBHPMYYQDFU-BYPYZUCNSA-N	-1	2	199.103	0.568	10	30		ACEELM
C#CCO[N-]C(=O)[C@@H](F)C(F)(F)F	308396563	573513040	/nfs/dbraw/zinc/51/30/40/573513040.db2.gz	DXXQBHPMYYQDFU-SCSAIBSYSA-N	-1	2	199.103	0.568	10	30		ACEELM
C#CCc1c([O-])[nH]c(=O)c(C#N)c1C	238444074	573571283	/nfs/dbraw/zinc/57/12/83/573571283.db2.gz	MPSJZXQAWYKWIF-UHFFFAOYSA-N	-1	2	188.186	0.436	10	30		ACEELM
CC(=O)/C(CCC(=O)[O-])=N\O	238038950	573716615	/nfs/dbraw/zinc/71/66/15/573716615.db2.gz	BEXZMRVHBAEUAK-ALCCZGGFSA-N	-1	2	159.141	0.270	10	30		ACEELM
N#CC[C@@H]([NH3+])c1cncc(O)c1	104521281	574026249	/nfs/dbraw/zinc/02/62/49/574026249.db2.gz	APQUIHMHERCBHO-MRVPVSSYSA-N	-1	2	163.180	0.701	10	30		ACEELM
N#CCC(=O)c1ncc(C(=O)[O-])s1	757125665	582457509	/nfs/dbraw/zinc/45/75/09/582457509.db2.gz	SIUCBVPRLWRFOS-UHFFFAOYSA-N	-1	2	196.187	0.938	10	30		ACEELM
[NH3+][C@H]1Cc2cccc(F)c2N(O)C1=O	84653821	132177723	/nfs/dbraw/zinc/17/77/23/132177723.db2.gz	ABTVLARWJVWOLQ-ZETCQYMHSA-N	-1	2	196.181	0.431	10	30		ACEELM
CC(=NNC(N)=S)c1cnccn1	26974934	166054586	/nfs/dbraw/zinc/05/45/86/166054586.db2.gz	LNRWBLGPWCJQEM-VZUCSPMQSA-N	-1	2	195.251	0.445	10	30		ACEELM
C=C(C)CC(C(=O)[O-])C(=O)O	75543378	166116768	/nfs/dbraw/zinc/11/67/68/166116768.db2.gz	CKGYZAHJNHOJPJ-UHFFFAOYSA-N	-1	2	158.153	0.738	10	30		ACEELM
C=CCC(C)(C(=O)[O-])C(=O)O	75543380	166163834	/nfs/dbraw/zinc/16/38/34/166163834.db2.gz	FFIJAJMVBCCVGG-UHFFFAOYSA-N	-1	2	158.153	0.738	10	30		ACEELM
N#Cc1cc(C(=O)[O-])cc(=O)[nH]1	95766108	169115729	/nfs/dbraw/zinc/11/57/29/169115729.db2.gz	AJTYBKNFUMDILA-UHFFFAOYSA-N	-1	2	164.120	0.357	10	30		ACEELM
N#Cc1cccc([P@](=O)([O-])O)c1	21986978	169124662	/nfs/dbraw/zinc/12/46/62/169124662.db2.gz	UTCZZXMIURIOTL-UHFFFAOYSA-N	-1	2	183.103	0.361	10	30		ACEELM
N#Cc1cccc([P@@](=O)([O-])O)c1	21986978	169124663	/nfs/dbraw/zinc/12/46/63/169124663.db2.gz	UTCZZXMIURIOTL-UHFFFAOYSA-N	-1	2	183.103	0.361	10	30		ACEELM
NC(=S)NN=Cc1cccnn1	1729761	169132918	/nfs/dbraw/zinc/13/29/18/169132918.db2.gz	SSWZPIPQEAWSRW-RUDMXATFSA-N	-1	2	181.224	0.055	10	30		ACEELM
N#CC1=C([O-])CC(=O)NC1=O	75539334	171112706	/nfs/dbraw/zinc/11/27/06/171112706.db2.gz	VQABRICNBHNYGC-UHFFFAOYSA-N	-1	2	152.109	0.070	10	30		ACEELM
N#CC1=C([O-])NC(=O)CC1=O	75539334	171112708	/nfs/dbraw/zinc/11/27/08/171112708.db2.gz	VQABRICNBHNYGC-UHFFFAOYSA-N	-1	2	152.109	0.070	10	30		ACEELM
O=CCCCO[P@](=O)([O-])O	167213290	344300151	/nfs/dbraw/zinc/30/01/51/344300151.db2.gz	UAMBFDWUVPRXJI-UHFFFAOYSA-N	-1	2	168.085	0.075	10	30		ACEELM
O=CCCCO[P@@](=O)([O-])O	167213290	344300152	/nfs/dbraw/zinc/30/01/52/344300152.db2.gz	UAMBFDWUVPRXJI-UHFFFAOYSA-N	-1	2	168.085	0.075	10	30		ACEELM
O=C([O-])C/C(=N/O)c1ccco1	44198210	343262217	/nfs/dbraw/zinc/26/22/17/343262217.db2.gz	SLDYVPYTWVIPFW-YVMONPNESA-N	-1	2	169.136	0.933	10	30		ACEELM
N#Cc1cc(C=O)c(O)cc1C(=O)[O-]	306657188	345522424	/nfs/dbraw/zinc/52/24/24/345522424.db2.gz	MKJFQDSDFBATDH-UHFFFAOYSA-N	-1	2	191.142	0.775	10	30		ACEELM
N#Cc1cc(O)cc(C(=O)[O-])c1C=O	307024610	345761003	/nfs/dbraw/zinc/76/10/03/345761003.db2.gz	WKERFYWSNRNGGL-UHFFFAOYSA-N	-1	2	191.142	0.775	10	30		ACEELM
N#Cc1cc(C=O)c(C(=O)[O-])cc1O	307052482	345780555	/nfs/dbraw/zinc/78/05/55/345780555.db2.gz	OQIRQQCNQILKHE-UHFFFAOYSA-N	-1	2	191.142	0.775	10	30		ACEELM
N#Cc1c(O)ccc(C=O)c1C(=O)[O-]	307303182	345957658	/nfs/dbraw/zinc/95/76/58/345957658.db2.gz	OTRHCSLNXWPEPV-UHFFFAOYSA-N	-1	2	191.142	0.775	10	30		ACEELM
C=C[C@H](C)C(C)(C(=O)[O-])C(=O)O	585138895	346753054	/nfs/dbraw/zinc/75/30/54/346753054.db2.gz	PPHPEGNIYYYUGI-YFKPBYRVSA-N	-1	2	172.180	0.984	10	30		ACEELM
C=C[C@@H](C)C(C)(C(=O)[O-])C(=O)O	585138894	346753015	/nfs/dbraw/zinc/75/30/15/346753015.db2.gz	PPHPEGNIYYYUGI-RXMQYKEDSA-N	-1	2	172.180	0.984	10	30		ACEELM
N#CC[C@H]([NH3+])c1cncc(O)c1	104661118	573139446	/nfs/dbraw/zinc/13/94/46/573139446.db2.gz	APQUIHMHERCBHO-QMMMGPOBSA-N	-1	2	163.180	0.701	10	30		ACEELM
C#C[C@H](CC)NC(=O)C(F)(F)C[NH3+]	308338111	573273372	/nfs/dbraw/zinc/27/33/72/573273372.db2.gz	PDHDVMOAZFFECB-ZCFIWIBFSA-N	-1	2	190.193	0.108	10	30		ACEELM
N#Cc1c[n-]c(=O)c(F)c1O	259495463	573537935	/nfs/dbraw/zinc/53/79/35/573537935.db2.gz	ACCNWOJZRSQCKT-UHFFFAOYSA-N	-1	2	154.100	0.504	10	30		ACEELM