smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(C)c1ccc(/C=C/c2cc(-c3ccccc3)[n+](C)n2-c2ccccc2)cc1	ZINC000005581995	204141342	/nfs/dbraw/zinc/14/13/42/204141342.db2.gz	VSFXJKVRUNDSGH-UHFFFAOYSA-N	1	0	380.515	5.205	1	10		GKCFRO
CCCC[NH2+]Cc1ccc2n1-c1ccccc1S[C@@H]2c1ccc(OC)cc1	ZINC000027517486	204856769	/nfs/dbraw/zinc/85/67/69/204856769.db2.gz	PUWXQZSJEIFLDW-HSZRJFAPSA-N	1	0	378.541	5.571	1	10		GKCFRO
CCc1c(C[NH+]2CCSCC2)cc(-c2ccccc2F)n1-c1ccccc1F	ZINC000045253370	205093556	/nfs/dbraw/zinc/09/35/56/205093556.db2.gz	FQMHVKAKHSWHFG-UHFFFAOYSA-N	1	0	398.522	5.534	1	10		GKCFRO
CCc1c(C[NH+]2CCSCC2)cc(-c2ccc(F)cc2)n1-c1ccccc1F	ZINC000045244916	205094621	/nfs/dbraw/zinc/09/46/21/205094621.db2.gz	NXLAZHQUAULWQA-UHFFFAOYSA-N	1	0	398.522	5.534	1	10		GKCFRO
CO[P@@](C)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1	ZINC000100770125	205611917	/nfs/dbraw/zinc/61/19/17/205611917.db2.gz	IZHBEGPLKDYMFZ-HHHXNRCGSA-N	1	0	377.384	6.013	1	10		GKCFRO
O=C1N=c2ccc(Br)cc2=C1NNc1ccc(C(F)(F)F)c[nH+]1	ZINC000101648159	208396374	/nfs/dbraw/zinc/39/63/74/208396374.db2.gz	OEIPRFLUNMBQOL-QURGRASLSA-N	1	0	385.143	5.465	1	10		GKCFRO
COc1ccc(-n2c(C)c(C[NH+]3CCSCC3)cc2-c2ccc(F)cc2)cc1	ZINC000064393098	222070977	/nfs/dbraw/zinc/07/09/77/222070977.db2.gz	NOUJAQLQJAWDKX-UHFFFAOYSA-N	1	0	396.531	5.149	1	10		GKCFRO
Cc1c(C[NH+]2CCSCC2)cc(-c2ccc(F)cc2)n1-c1cccc(C)c1	ZINC000036472081	205018217	/nfs/dbraw/zinc/01/82/17/205018217.db2.gz	RCTFNJQMJNVBSS-UHFFFAOYSA-N	1	0	380.532	5.449	1	10		GKCFRO
CCc1c(C[NH+]2CCSCC2)cc(-c2ccc(C)cc2)n1-c1ccc(F)cc1	ZINC000045256285	205093799	/nfs/dbraw/zinc/09/37/99/205093799.db2.gz	ZDVOERUUFSVSCF-UHFFFAOYSA-N	1	0	394.559	5.703	1	10		GKCFRO
C[NH+](C)Cc1ccc(Nc2c3ccc(Cl)cc3nc3cc(Cl)ccc32)cc1	ZINC000029245311	207358171	/nfs/dbraw/zinc/35/81/71/207358171.db2.gz	HXRGCPUWFIONHC-UHFFFAOYSA-N	1	0	396.321	6.500	1	10		GKCFRO
Cc1ccc2c(c1)sc(/C=C/c1ccc(N(C)C)cc1)[n+]2Cc1ccccc1	ZINC000082151983	208082661	/nfs/dbraw/zinc/08/26/61/208082661.db2.gz	PJXMXSMWSMKWSE-UHFFFAOYSA-N	1	0	385.556	5.782	1	10		GKCFRO
COc1ccc2[nH+]c3cc(Cl)ccc3c(Nc3cccc(NC(C)=O)c3)c2c1	ZINC000072107778	222205757	/nfs/dbraw/zinc/20/57/57/222205757.db2.gz	VNOFLJCOOOXXLT-UHFFFAOYSA-N	1	0	391.858	5.752	1	10		GKCFRO
CCc1c(C[NH+]2CCSCC2)cc(-c2ccc(F)cc2)n1-c1ccccc1	ZINC000095536752	222354686	/nfs/dbraw/zinc/35/46/86/222354686.db2.gz	PDSWZHVMHKGLBF-UHFFFAOYSA-N	1	0	380.532	5.395	1	10		GKCFRO
CC[n+]1c(/C=C2\C=Cc3cc(OC)ccc3N2CC)sc2ccc(OC)cc21	ZINC000005585986	204141789	/nfs/dbraw/zinc/14/17/89/204141789.db2.gz	ITWYBCYEHZEOCG-UHFFFAOYSA-N	1	0	393.532	5.120	1	10		GKCFRO
CC1=N[C@@H](N)OC(c2ccc(Nc3c4ccccc4[nH+]c4ccccc43)cc2)=C1	ZINC000084688610	211174372	/nfs/dbraw/zinc/17/43/72/211174372.db2.gz	VXUPTBLIWQOHCQ-XMMPIXPASA-N	1	0	380.451	5.206	1	10		GKCFRO
CCCC[NH2+]Cc1ccc2n1-c1ccccc1S[C@H]2c1ccc(OC)cc1	ZINC000027517487	207325113	/nfs/dbraw/zinc/32/51/13/207325113.db2.gz	PUWXQZSJEIFLDW-QHCPKHFHSA-N	1	0	378.541	5.571	1	10		GKCFRO
Cc1c(C[NH+]2CCSCC2)cc(-c2ccc(Cl)cc2)n1-c1ccccc1	ZINC000052986894	222007800	/nfs/dbraw/zinc/00/78/00/222007800.db2.gz	KRTSOBVCKXYKLO-UHFFFAOYSA-N	1	0	382.960	5.655	1	10		GKCFRO
C[NH+](C)Cc1ccc2n1-c1ccccc1SC2(c1ccccc1)c1ccccc1	ZINC000013651992	210076019	/nfs/dbraw/zinc/07/60/19/210076019.db2.gz	VXNOPNLKILRZGK-UHFFFAOYSA-N	1	0	396.559	5.937	1	10		GKCFRO
COc1cccc2c(-c3ccc4c(c3O)[C@@H](C)[N@@H+](C)[C@H](C)C4)c(C)cc(OC)c12	ZINC000005849387	209191094	/nfs/dbraw/zinc/19/10/94/209191094.db2.gz	ZSYADESMHZOJRK-HZPDHXFCSA-N	1	0	391.511	5.475	1	10		GKCFRO
Cc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3cccc(C)c3[nH+]c12	ZINC000026842366	207319591	/nfs/dbraw/zinc/31/95/91/207319591.db2.gz	MHTXIVJIMWWFFJ-UHFFFAOYSA-N	1	0	391.496	5.120	1	10		GKCFRO
CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3c(C)cccc23)cc1	ZINC000028003491	207333407	/nfs/dbraw/zinc/33/34/07/207333407.db2.gz	JFPPULGWMQNZJS-UHFFFAOYSA-N	1	0	391.496	5.202	1	10		GKCFRO
CO[P@](C)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1	ZINC000028240767	207337183	/nfs/dbraw/zinc/33/71/83/207337183.db2.gz	IZHBEGPLKDYMFZ-MHZLTWQESA-N	1	0	377.384	6.013	1	10		GKCFRO
[NH3+]CCCCc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc32)cc1	ZINC000026847037	221646949	/nfs/dbraw/zinc/64/69/49/221646949.db2.gz	FKGYWBNPISHWIQ-UHFFFAOYSA-N	1	0	386.455	5.321	1	10		GKCFRO
CC[NH+](CC)Cc1c(O)c(OC)cc2nc3c(cc21)CSc1ccccc1-3	ZINC000043065955	221947201	/nfs/dbraw/zinc/94/72/01/221947201.db2.gz	UKPCHMJOFSEKSF-UHFFFAOYSA-N	1	0	380.513	5.064	1	10		GKCFRO
CCN1c2c3ccccc3sc2S/C1=C\c1ccc2ccccc2[n+]1CC	ZINC000004713706	204068072	/nfs/dbraw/zinc/06/80/72/204068072.db2.gz	IMLLIMZTNXZWNN-UHFFFAOYSA-N	1	0	389.569	6.293	1	10		GKCFRO
CC(C)[NH+](CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c21)C(C)C	ZINC000005732520	204148589	/nfs/dbraw/zinc/14/85/89/204148589.db2.gz	BDZXLOYAYMXWIL-UHFFFAOYSA-N	1	0	380.492	5.217	1	10		GKCFRO
Oc1cc2c(c(-c3ccc4ccccc4c3)c1O)CC[NH2+]C[C@H]2c1ccccc1	ZINC000040943041	205075219	/nfs/dbraw/zinc/07/52/19/205075219.db2.gz	IYCKJBWHPUVVIA-QHCPKHFHSA-N	1	0	381.475	5.196	1	10		GKCFRO
CN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2Cc2ccc(F)cc2)cc1	ZINC000082154738	205389479	/nfs/dbraw/zinc/38/94/79/205389479.db2.gz	FRMFJIGBEPXABF-UHFFFAOYSA-N	1	0	389.519	5.613	1	10		GKCFRO
CN(C)c1ccc(/C=C/c2cc(-c3ccccc3)n(-c3ccccc3)[n+]2C)cc1	ZINC000005587222	206620617	/nfs/dbraw/zinc/62/06/17/206620617.db2.gz	JHXNCPGCDOLPQH-UHFFFAOYSA-N	1	0	380.515	5.205	1	10		GKCFRO
CCN(CC)c1ccc(/N=N/c2ccc(-c3nc4ccc[n+](C)c4o3)cc2)cc1	ZINC000017967250	207091071	/nfs/dbraw/zinc/09/10/71/207091071.db2.gz	HJRQSOQKBHKGAZ-OCEACIFDSA-N	1	0	386.479	5.581	1	10		GKCFRO
CCCCN(CCCC)c1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1	ZINC000026579735	207315904	/nfs/dbraw/zinc/31/59/04/207315904.db2.gz	JJNWCXZRGFDPSP-UHFFFAOYSA-N	1	0	397.566	7.538	1	10		GKCFRO
Oc1cc2c(c(Cl)c1O)CC[N@H+](Cc1cccs1)C[C@@H]2c1ccccc1	ZINC000027182809	207324502	/nfs/dbraw/zinc/32/45/02/207324502.db2.gz	ORXQGFLOEUYCGK-GOSISDBHSA-N	1	0	385.916	5.003	1	10		GKCFRO
Cc1cc(NS(C)(=O)=O)cc(C)c1Nc1c2ccccc2[nH+]c2ccccc21	ZINC000029397857	207362075	/nfs/dbraw/zinc/36/20/75/207362075.db2.gz	PDYSJYODMRGHAC-UHFFFAOYSA-N	1	0	391.496	5.120	1	10		GKCFRO
CN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2CCCc2ccccc2)cc1	ZINC000082156871	208081843	/nfs/dbraw/zinc/08/18/43/208081843.db2.gz	XPDRYQDGCAIWLJ-UHFFFAOYSA-N	1	0	399.583	6.058	1	10		GKCFRO
COc1ccc2c(c1)sc(/C=C\c1ccc(N(C)C)c3ccccc13)[n+]2C	ZINC000090131081	208112496	/nfs/dbraw/zinc/11/24/96/208112496.db2.gz	GBIZOSZMYZCUJY-UHFFFAOYSA-N	1	0	375.517	5.124	1	10		GKCFRO
CCOc1ccccc1Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc21	ZINC000072107223	222206114	/nfs/dbraw/zinc/20/61/14/222206114.db2.gz	YDUKPOBQKGVCTO-UHFFFAOYSA-N	1	0	378.859	6.192	1	10		GKCFRO
CCCC[N+]1=C(/C=C/c2ccc(N(CC)CC)cc2)C(C)(C)c2ccccc21	ZINC000095562749	222354447	/nfs/dbraw/zinc/35/44/47/222354447.db2.gz	ATGCAVIXOQXUGZ-UHFFFAOYSA-N	1	0	375.580	6.423	1	10		GKCFRO
Cc1c(C[NH+]2CCSCC2)cc(-c2ccccc2F)n1-c1ccc(F)cc1	ZINC000036471842	205017786	/nfs/dbraw/zinc/01/77/86/205017786.db2.gz	YROLPKQXEBZIOC-UHFFFAOYSA-N	1	0	384.495	5.280	1	10		GKCFRO
CCOc1ccc(Nc2c3ccc(Cl)cc3[nH+]c3ccc(OC)cc32)cc1	ZINC000072106135	205303433	/nfs/dbraw/zinc/30/34/33/205303433.db2.gz	LSPNSZBITYBDQU-UHFFFAOYSA-N	1	0	378.859	6.192	1	10		GKCFRO
CC1=N[C@H](N)OC(c2ccc(Nc3c4ccccc4[nH+]c4ccccc43)cc2)=C1	ZINC000084688609	205399274	/nfs/dbraw/zinc/39/92/74/205399274.db2.gz	VXUPTBLIWQOHCQ-DEOSSOPVSA-N	1	0	380.451	5.206	1	10		GKCFRO
CCN(CC)c1ccc2c(c1)sc(C=C1Sc3ccccc3N1C)[n+]2CC	ZINC000029126609	210541600	/nfs/dbraw/zinc/54/16/00/210541600.db2.gz	WBPMQUAUVYEDTI-UHFFFAOYSA-N	1	0	396.605	5.503	1	10		GKCFRO
CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc(C)ccc32)cc1	ZINC000026840609	221646902	/nfs/dbraw/zinc/64/69/02/221646902.db2.gz	YPXOBBZUGXYBDC-UHFFFAOYSA-N	1	0	391.496	5.202	1	10		GKCFRO
Oc1cc2c(c(-c3ccc4ccccc4c3)c1O)CC[NH2+]C[C@@H]2c1ccccc1	ZINC000040943043	221934564	/nfs/dbraw/zinc/93/45/64/221934564.db2.gz	IYCKJBWHPUVVIA-HSZRJFAPSA-N	1	0	381.475	5.196	1	10		GKCFRO
CCn1c(C=CN(C)c2ccccc2)[o+]c(-c2ccccc2)c1-c1ccccc1	ZINC000002831189	203967546	/nfs/dbraw/zinc/96/75/46/203967546.db2.gz	PHUCBKLPJDQXKN-UHFFFAOYSA-N	1	0	381.499	6.028	1	10		GKCFRO
Cc1c(C[NH+]2CCSCC2)cc(-c2ccc(F)cc2)n1-c1ccc(F)cc1	ZINC000053166485	205134416	/nfs/dbraw/zinc/13/44/16/205134416.db2.gz	OREKIOHQZNWTAI-UHFFFAOYSA-N	1	0	384.495	5.280	1	10		GKCFRO
COc1ccc2[nH+]c3cc(Cl)ccc3c(Nc3ccccc3N(C)C)c2c1	ZINC000053194075	205135386	/nfs/dbraw/zinc/13/53/86/205135386.db2.gz	MZVCZPBVKVTDHL-UHFFFAOYSA-N	1	0	377.875	5.860	1	10		GKCFRO
COc1ccc(-c2cc(C[NH+]3CCSCC3)c(C)n2-c2ccc(F)cc2)cc1	ZINC000064453930	205190338	/nfs/dbraw/zinc/19/03/38/205190338.db2.gz	ZBGHUZCIFHHRMW-UHFFFAOYSA-N	1	0	396.531	5.149	1	10		GKCFRO
CN(C)c1ccc(/C=C/c2sc3ccc(F)cc3[n+]2Cc2ccccc2)cc1	ZINC000084538240	222316103	/nfs/dbraw/zinc/31/61/03/222316103.db2.gz	AVKZWRKVWVBMFG-UHFFFAOYSA-N	1	0	389.519	5.613	1	10		GKCFRO
Oc1ccc2oc(Cc3ccccc3)cc2c1C[NH+]1CCC(c2ccccc2)CC1	ZINC000103262350	222493728	/nfs/dbraw/zinc/49/37/28/222493728.db2.gz	ATPQXVGCWQDZIF-UHFFFAOYSA-N	1	0	397.518	6.109	1	10		GKCFRO
CCN1c2cc(F)ccc2S/C1=C\C=C\c1oc2ccc(Cl)cc2[n+]1C	ZINC000169323909	222534460	/nfs/dbraw/zinc/53/44/60/222534460.db2.gz	NBAICIPCXAYEPP-UHFFFAOYSA-N	1	0	387.887	5.537	1	10		GKCFRO