smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@@]1([C@H]2c3cc4c(cc3CC[N+]2(C)C)OCO4)OC(=O)c2c1ccc1c2OCO1	ZINC000014952359	717111229	/nfs/dbraw/zinc/11/12/29/717111229.db2.gz	ZRBZBUUPWOAXRB-IFMALSPDSA-N	1	0	396.419	2.903	1	5		GFBFRO
C[C@@]1([C@@H]2c3cc4c(cc3CC[N+]2(C)C)OCO4)OC(=O)c2c1ccc1c2OCO1	ZINC000006032217	203827277	/nfs/dbraw/zinc/82/72/77/203827277.db2.gz	ZRBZBUUPWOAXRB-RBBKRZOGSA-N	1	0	396.419	2.903	1	5		GFBFRO
C/C=C1/C[N@@+]2(C)[C@H]3C[C@@H]1[C@@](CO)(C(=O)OC)[C@@H]2Cc1c2ccc(OC)cc2[nH]c13	ZINC000255266160	717171440	/nfs/dbraw/zinc/17/14/40/717171440.db2.gz	SPASEIHQPSFZGV-VIZBHDSJSA-N	1	0	397.495	2.720	1	5		GFBFRO
C[N+]1(C)CCc2cc3c(cc2[C@@H]1[C@@H]1OC(=O)c2c1ccc1c2OCO1)OCO3	ZINC000000629247	203841521	/nfs/dbraw/zinc/84/15/21/203841521.db2.gz	WDIQXKYUSINZME-RTBURBONSA-N	1	0	382.392	2.729	2	5	in-vitro	GFBFRO
C[N+]1(C)CCc2cc3c(cc2[C@H]1[C@H]1OC(=O)c2c1ccc1c2OCO1)OCO3	ZINC000000629248	560178570	/nfs/dbraw/zinc/17/85/70/560178570.db2.gz	WDIQXKYUSINZME-OALUTQOASA-N	1	0	382.392	2.729	3	5	in-vitro	GFBFRO
Cn1c(=O)cc(OCc2cn(C3C[C@H]4CC[C@@H](C3)[N+]4(C)C)nn2)c2ccccc21	ZINC000089468979	717137770	/nfs/dbraw/zinc/13/77/70/717137770.db2.gz	YGBMUEMPFNRGJC-AYHJJNSGSA-N	1	0	394.499	2.651	1	5	in-vitro	GFBFRO
Nc1ccc(S(=O)(=O)n2cc(C3=CC[NH2+]CC3)c3cc([N+](=O)[O-])ccc32)cc1	ZINC000028127759	204867205	/nfs/dbraw/zinc/86/72/05/204867205.db2.gz	PQAAFVLFYJPYJZ-UHFFFAOYSA-N	1	0	398.444	2.745	1	5		GFBFRO
COc1ccc2c(c1OC)C[N+]1(CCO)CCc3cc4c(cc3[C@H]1C2)OCO4	ZINC000040914409	717127857	/nfs/dbraw/zinc/12/78/57/717127857.db2.gz	RBJUYEDWCCVSGR-FKSKYRLFSA-N	1	0	384.452	2.595	1	5		GFBFRO
COc1ccc2c(c1OC)C[N@@+]1(CCO)CCc3cc4c(cc3[C@H]1C2)OCO4	ZINC000253667726	717167419	/nfs/dbraw/zinc/16/74/19/717167419.db2.gz	RBJUYEDWCCVSGR-JPYJTQIMSA-N	1	0	384.452	2.595	1	5		GFBFRO
C[NH+](C)CCn1c(=O)c2cccc(N)c2c2cnc3cc4c(cc3c21)OCO4	ZINC000026378203	207313509	/nfs/dbraw/zinc/31/35/09/207313509.db2.gz	WDBSHIDFNOSGIC-UHFFFAOYSA-N	1	0	376.416	2.575	1	5		GFBFRO
CC(C)(CO)[NH2+]C[C@H](O)COc1cccc2c(=O)c3ccc(Cl)cc3oc12	ZINC000040933537	207617184	/nfs/dbraw/zinc/61/71/84/207617184.db2.gz	QMTPHFBTDYRXGR-ZDUSSCGKSA-N	1	0	391.851	2.700	1	5		GFBFRO
CC[N@@H+]1CC[C@](O)(c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)C1	ZINC000016958985	207079957	/nfs/dbraw/zinc/07/99/57/207079957.db2.gz	XVBUSJRKIWVZEM-QUCCMNQESA-N	1	0	399.403	2.915	1	5		GFBFRO
C[NH+]1CCN(c2nc(-c3ccncc3)cc(-c3cccc([N+](=O)[O-])c3)n2)CC1	ZINC000028471841	207341832	/nfs/dbraw/zinc/34/18/32/207341832.db2.gz	QGOSYPSTKAZIRN-UHFFFAOYSA-N	1	0	376.420	2.866	1	5		GFBFRO
CC[N@@H+]1CC[C@@](O)(c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)C1	ZINC000031895253	207389694	/nfs/dbraw/zinc/38/96/94/207389694.db2.gz	XVBUSJRKIWVZEM-UYAOXDASSA-N	1	0	399.403	2.915	1	5		GFBFRO
CC[NH+](CC)CCNc1ccc2ncn3c2c1c(=O)c1cc2c(cc13)OCO2	ZINC000100754617	208381932	/nfs/dbraw/zinc/38/19/32/208381932.db2.gz	CRCLOJOSLBBYCI-UHFFFAOYSA-N	1	0	378.432	2.921	1	5		GFBFRO
COc1ccc2c(c1OC)C[N@@+]1(CCO)CCc3cc4c(cc3[C@@H]1C2)OCO4	ZINC000253667735	717167436	/nfs/dbraw/zinc/16/74/36/717167436.db2.gz	RBJUYEDWCCVSGR-MBSDFSHPSA-N	1	0	384.452	2.595	1	5		GFBFRO
O=c1c2ccc3oc4ccccc4c4ccc(c(=O)n1CN1CC[NH2+]CC1)c2c34	ZINC000095588693	208235734	/nfs/dbraw/zinc/23/57/34/208235734.db2.gz	BMTDBUCRPJZIPF-UHFFFAOYSA-N	1	0	385.423	2.715	1	5		GFBFRO
C/C=C1/C[N+]2(C)[C@H]3C[C@@H]1[C@@](CO)(C(=O)OC)[C@@H]2Cc1c2ccc(OC)cc2[nH]c13	ZINC000033955033	209192096	/nfs/dbraw/zinc/19/20/96/209192096.db2.gz	SPASEIHQPSFZGV-BHABXKEJSA-N	1	0	397.495	2.720	1	5		GFBFRO
COc1ccc2[nH]c3c([N+](=O)[O-])ccc4c3c(nc(=O)n4CCC[NH+](C)C)c2c1	ZINC000033917266	210654838	/nfs/dbraw/zinc/65/48/38/210654838.db2.gz	MUWDAXJYVZLAAQ-UHFFFAOYSA-N	1	0	395.419	2.900	1	5		GFBFRO
C=C1[NH2+]C(=C)C(C(=O)OC)C(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1C(=O)OC	ZINC000100015352	211381830	/nfs/dbraw/zinc/38/18/30/211381830.db2.gz	LOVMZDVRAKKMIO-WSTOHFRZSA-N	1	0	391.336	2.924	1	5		GFBFRO
Cn1c2ccccc2c2cc(C(=O)NCCN3CC[NH2+]CC3)c3ncccc3c21	ZINC000096921188	211350575	/nfs/dbraw/zinc/35/05/75/211350575.db2.gz	KANWJAORVMEQPY-UHFFFAOYSA-N	1	0	387.487	2.515	1	5		GFBFRO
C[NH+](C)CCNc1ccc2nnn3c2c1c(=O)c1cc(Br)ccc13	ZINC000101321740	211398969	/nfs/dbraw/zinc/39/89/69/211398969.db2.gz	QINHEPKQDJYFDS-UHFFFAOYSA-N	1	0	386.253	2.570	1	5		GFBFRO
NC(=O)O[C@@H](CC[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1	ZINC000095580637	136182431	/nfs/dbraw/zinc/18/24/31/136182431.db2.gz	JMJSUMRLPWXEQM-IBGZPJMESA-N	1	0	384.436	2.944	1	5		GFBFRO
COc1ccc2c(c1OC)C[N@+]1(CCO)CCc3cc4c(cc3[C@H]1C2)OCO4	ZINC000253667743	717167586	/nfs/dbraw/zinc/16/75/86/717167586.db2.gz	RBJUYEDWCCVSGR-WZONZLPQSA-N	1	0	384.452	2.595	1	5		GFBFRO
Cc1c2[nH]c3ccc(O)cc3c2c(C)c2c[n+]([C@H]3C[C@@H](O)[C@@H](CO)O3)ccc12	ZINC000028758272	210532709	/nfs/dbraw/zinc/53/27/09/210532709.db2.gz	SIWJRGZVCJTEOI-VAMGGRTRSA-O	1	0	379.436	2.725	1	5		GFBFRO
O=C(NCC[NH+]1CCCC1)c1cn2c(ccc3sc4ccccc4c(=O)c32)n1	ZINC000001645599	212252653	/nfs/dbraw/zinc/25/26/53/212252653.db2.gz	ALVQMLUYWKLULI-UHFFFAOYSA-N	1	0	392.484	2.888	1	5		GFBFRO
CCCC[NH2+]C[C@@H](O)COc1cc(O)c2c(c1)oc1c(OC)cccc1c2=O	ZINC000096933349	205578579	/nfs/dbraw/zinc/57/85/79/205578579.db2.gz	QDKGTPFIIVPOTC-CYBMUJFWSA-N	1	0	387.432	2.790	1	5		GFBFRO
CCCC[N+]12[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@H]([C@H]3[C@@H]5O)[C@H](CC)[C@H]2O	ZINC000104250885	205649860	/nfs/dbraw/zinc/64/98/60/205649860.db2.gz	LCYPYTJALPJIBU-HEVCVTKFSA-N	1	0	383.556	2.869	1	5		GFBFRO
Cn1c(=O)cc(OCc2cn([C@@H]3C[C@H]4CC[C@@H](C3)[N+]4(C)C)nn2)c2ccccc21	ZINC000100597360	717143604	/nfs/dbraw/zinc/14/36/04/717143604.db2.gz	YGBMUEMPFNRGJC-NNZMDNLPSA-N	1	0	394.499	2.651	1	5	in-vitro	GFBFRO
C[C@]1([C@H]2c3cc4c(cc3CC[N+]2(C)C)OCO4)OC(=O)c2c1ccc1c2OCO1	ZINC000014952364	717111349	/nfs/dbraw/zinc/11/13/49/717111349.db2.gz	ZRBZBUUPWOAXRB-IRLDBZIGSA-N	1	0	396.419	2.903	1	5		GFBFRO
COc1ccc2c(c1OC)C[N@+]1(CCO)CCc3cc4c(cc3[C@@H]1C2)OCO4	ZINC000253667717	717167345	/nfs/dbraw/zinc/16/73/45/717167345.db2.gz	RBJUYEDWCCVSGR-FDDCHVKYSA-N	1	0	384.452	2.595	1	5		GFBFRO
Cc1c2[nH]c3ccc(O)cc3c2c(C)c2c[n+]([C@@H]3C[C@@H](O)[C@@H](CO)O3)ccc12	ZINC000028758269	207348540	/nfs/dbraw/zinc/34/85/40/207348540.db2.gz	SIWJRGZVCJTEOI-AQNXPRMDSA-O	1	0	379.436	2.725	1	5		GFBFRO
Cc1c2[nH]c3ccc(O)cc3c2c(C)c2c[n+]([C@@H]3O[C@@H](C)[C@H](O)[C@H]3O)ccc12	ZINC000084726665	208099264	/nfs/dbraw/zinc/09/92/64/208099264.db2.gz	RFHOTNZPFNRGMO-ZUHDSBQZSA-O	1	0	379.436	2.723	1	5		GFBFRO
O=C(CC[N@@H+]1CCN2Cc3ccccc3C[C@@H]2C1)Nc1ccccc1[N+](=O)[O-]	ZINC000026749760	207319944	/nfs/dbraw/zinc/31/99/44/207319944.db2.gz	VGFDXVSFHAMSIA-GOSISDBHSA-N	1	0	380.448	2.666	1	5		GFBFRO
CCCC[N+]12CCC(CC1)[C@@H](NC(=O)c1cc(Cl)c(N)c3c1OCC3)C2	ZINC000026580238	207316742	/nfs/dbraw/zinc/31/67/42/207316742.db2.gz	GBIBVYNJUGUIOO-WHRWNCBMSA-O	1	0	378.924	2.996	1	5		GFBFRO
C[C@]1([C@@H]2c3cc4c(cc3CC[N+]2(C)C)OCO4)OC(=O)c2c1ccc1c2OCO1	ZINC000014952355	717111440	/nfs/dbraw/zinc/11/14/40/717111440.db2.gz	ZRBZBUUPWOAXRB-UNMCSNQZSA-N	1	0	396.419	2.903	1	5		GFBFRO
COc1cc2c(cc1OC)n1cnc3ccc(NCCC[NH+](C)C)c(c31)c2=O	ZINC000100754533	208380122	/nfs/dbraw/zinc/38/01/22/208380122.db2.gz	JRZDIVRTFGQZFE-UHFFFAOYSA-N	1	0	380.448	2.820	1	5		GFBFRO
C[N+]1(C)CCc2cc3c(cc2[C@@H]1[C@H]1c2ccc4c(c2OC1=O)OCO4)OCO3	ZINC000007998832	206732424	/nfs/dbraw/zinc/73/24/24/206732424.db2.gz	FFNIPKIPVXYTNA-QZTJIDSGSA-N	1	0	382.392	2.520	1	5		GFBFRO
O=c1[nH]c2cc(C[NH+]3CCC(c4ccccc4)CC3)c([N+](=O)[O-])cc2[nH]c1=O	ZINC000027762782	207330251	/nfs/dbraw/zinc/33/02/51/207330251.db2.gz	DNJGHWYQNLAISG-UHFFFAOYSA-N	1	0	380.404	2.504	1	5		GFBFRO
COc1ccc2c(C[NH+]3CCN(CCO)CC3)cc3cc4c(cc3c2c1)OCO4	ZINC000028706248	207346637	/nfs/dbraw/zinc/34/66/37/207346637.db2.gz	FVXNJLNFLONMKW-UHFFFAOYSA-N	1	0	394.471	2.840	1	5		GFBFRO
COc1cc2c(cc1OC)C(C)[N+](=O)[C@@H](c1cc3c(cc1[N+](=O)[O-])OCO3)N2	ZINC000101192800	208388912	/nfs/dbraw/zinc/38/89/12/208388912.db2.gz	GDKDVKRXHQTXGS-SFHVURJKSA-N	1	0	387.348	2.784	1	5		GFBFRO
COC(=O)[C@]1(C)CCC[C@]2(C)c3cc(NCC[NH3+])c([N+](=O)[O-])cc3C(=O)C[C@@H]12	ZINC000103290365	211428333	/nfs/dbraw/zinc/42/83/33/211428333.db2.gz	LENJHTDFGZJYCE-MISYRCLQSA-N	1	0	389.452	2.789	1	5		GFBFRO
Cc1c2[nH]c3ccc(O)cc3c2c(C)c2c[n+]([C@H]3O[C@H](C)[C@@H](O)[C@@H]3O)ccc12	ZINC000028756647	210531956	/nfs/dbraw/zinc/53/19/56/210531956.db2.gz	RFHOTNZPFNRGMO-GFNHFMANSA-O	1	0	379.436	2.723	1	5		GFBFRO
COc1ccc(CC[NH2+]CCCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1OC	ZINC000001890607	209341029	/nfs/dbraw/zinc/34/10/29/209341029.db2.gz	XEAKAKKNLOUHDV-UHFFFAOYSA-N	1	0	387.436	2.564	1	5		GFBFRO
CC[NH+](CC)CCNc1ccc2nnn3c2c1c(=O)c1cc(OC(C)=O)ccc13	ZINC000005582501	209603005	/nfs/dbraw/zinc/60/30/05/209603005.db2.gz	UBYGDKSAOVCBIG-UHFFFAOYSA-N	1	0	393.447	2.513	1	5		GFBFRO
CCCC[NH2+]C[C@H](O)COc1cc(O)c2c(c1)oc1c(OC)cccc1c2=O	ZINC000096933348	211352731	/nfs/dbraw/zinc/35/27/31/211352731.db2.gz	QDKGTPFIIVPOTC-ZDUSSCGKSA-N	1	0	387.432	2.790	1	5		GFBFRO
COc1ccc2c(c1OC)C[N+]1(CCO)CCc3cc4c(cc3[C@@H]1C2)OCO4	ZINC000040914407	717127757	/nfs/dbraw/zinc/12/77/57/717127757.db2.gz	RBJUYEDWCCVSGR-XNUZUHMRSA-N	1	0	384.452	2.595	1	5		GFBFRO
COc1cc[nH]c1/C=C1\C(=O)Nc2ccc([N+](=O)[O-])c(NC3CC[NH2+]CC3)c21	ZINC000012355094	221183932	/nfs/dbraw/zinc/18/39/32/221183932.db2.gz	ZZKDANPISWUVAA-BENRWUELSA-N	1	0	383.408	2.588	1	5		GFBFRO
CCCC[N+]12CCC(CC1)[C@H](NC(=O)c1cc(Cl)c(N)c3c1OCC3)C2	ZINC000001893437	212259319	/nfs/dbraw/zinc/25/93/19/212259319.db2.gz	GBIBVYNJUGUIOO-ITRQQJLISA-O	1	0	378.924	2.996	1	5		GFBFRO
O=[N+]([O-])c1ccc([C@]2(O)C[n+]3cccnc3N2C23CC4CC(CC(C4)C2)C3)cc1	ZINC000072112435	222207077	/nfs/dbraw/zinc/20/70/77/222207077.db2.gz	XAVMKVDNHQQGKR-LLEDGLJBSA-N	1	0	393.467	2.911	1	5		GFBFRO