smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCn1c(=O)c2ccc(C(=O)NC[C@@H]3CCCC[C@@H]3O)cc2[nH]c1=S	ZINC000155592026	545546432	/nfs/dbraw/zinc/54/64/32/545546432.db2.gz	YWYHVNMRLANOPR-BBRMVZONSA-N	0	2	373.478	2.152	10	30		FEEELN
CNc1cc(N2CCC[C@@H]2CNC(=O)Nc2ccc(C#N)cc2)[nH+]cn1	ZINC000174311070	327318818	/nfs/dbraw/zinc/31/88/18/327318818.db2.gz	QJIWEWXGOCBPRB-OAHLLOKOSA-N	0	2	351.414	2.180	10	30		FEEELN
C=CCn1c(=O)c2ccc(C(=O)N[C@H]3CCCC[C@@H]3CO)cc2[nH]c1=S	ZINC000154141101	544868939	/nfs/dbraw/zinc/86/89/39/544868939.db2.gz	KQZIVKYKEBKKGY-HIFRSBDPSA-N	0	2	373.478	2.152	10	30		FEEELN
C=CCn1c(=O)c2ccc(C(=O)N[C@@H]3CCCC[C@H]3CO)cc2[nH]c1=S	ZINC000154141204	544869163	/nfs/dbraw/zinc/86/91/63/544869163.db2.gz	KQZIVKYKEBKKGY-DZGCQCFKSA-N	0	2	373.478	2.152	10	30		FEEELN
C=CCn1c(=O)c2ccc(C(=O)N3C[C@@H](C)O[C@H](C)C3)cc2[nH]c1=S	ZINC000017326071	539641789	/nfs/dbraw/zinc/64/17/89/539641789.db2.gz	MJRAWAFGDWCPLT-VXGBXAGGSA-N	0	2	359.451	2.121	10	30		FEEELN
C=CCn1c(=O)c2ccc(C(=O)NC[C@H]3CCCC[C@H]3O)cc2[nH]c1=S	ZINC000155592370	545546728	/nfs/dbraw/zinc/54/67/28/545546728.db2.gz	YWYHVNMRLANOPR-CZUORRHYSA-N	0	2	373.478	2.152	10	30		FEEELN
C=CCn1c(=O)c2ccc(C(=O)N3[C@H](C)COC[C@H]3C)cc2[nH]c1=S	ZINC000194197104	548447839	/nfs/dbraw/zinc/44/78/39/548447839.db2.gz	JGBXXKKHEFQGOU-VXGBXAGGSA-N	0	2	359.451	2.121	10	30		FEEELN
N#CCCN(CCN1CCOCC1)C(=O)c1ccc(Cl)c(Cl)c1O	ZINC000175764779	546345011	/nfs/dbraw/zinc/34/50/11/546345011.db2.gz	AIDLLHXBCLGQED-UHFFFAOYSA-N	0	2	372.252	2.387	10	30		FEEELN
C/N=C1\SC(CC(=O)Nc2sc(C)c(C)c2C(=O)OC)C(=O)N1C	ZINC000101626912	222279446	/nfs/dbraw/zinc/27/94/46/222279446.db2.gz	DQYXQWGEYYPASN-PCWSXBEYSA-N	0	2	369.468	2.040	10	30		FEEELN
C/N=C1\S[C@@H](CC(=O)Nc2sc(C)c(C)c2C(=O)OC)C(=O)N1C	ZINC000101626912	222279452	/nfs/dbraw/zinc/27/94/52/222279452.db2.gz	DQYXQWGEYYPASN-PCWSXBEYSA-N	0	2	369.468	2.040	10	30		FEEELN
CNc1cc(N2CCC[C@H]2CNC(=O)Nc2ccc(C#N)cc2)[nH+]cn1	ZINC000174311087	327319043	/nfs/dbraw/zinc/31/90/43/327319043.db2.gz	QJIWEWXGOCBPRB-HNNXBMFYSA-N	0	2	351.414	2.180	10	30		FEEELN
N#Cc1ccc(I)c(I)c1O	ZINC000138069613	544394185	/nfs/dbraw/zinc/39/41/85/544394185.db2.gz	MZNOJUHHOPHDSB-UHFFFAOYSA-N	0	2	370.915	2.473	10	30		FEEELN
N#Cc1ccc(I)c(O)c1I	ZINC000139727995	544404710	/nfs/dbraw/zinc/40/47/10/544404710.db2.gz	ACFJDKYQXRNAAT-UHFFFAOYSA-N	0	2	370.915	2.473	10	30		FEEELN
C=CCn1c(=O)c2ccc(C(=O)N3[C@H](C)COC[C@@H]3C)cc2[nH]c1=S	ZINC000194197072	548447862	/nfs/dbraw/zinc/44/78/62/548447862.db2.gz	JGBXXKKHEFQGOU-TXEJJXNPSA-N	0	2	359.451	2.121	10	30		FEEELN
Oc1c(Br)cc(/C=N\n2cnnc2)c(O)c1Br	ZINC000001210633	219389580	/nfs/dbraw/zinc/38/95/80/219389580.db2.gz	QOUCGTARHYIVJI-VVHNFQOZSA-N	0	2	361.981	2.097	10	30		FEEELN
Cc1ccc(S(=O)(=O)N=C(O)N[C@H]2[C@@H](O)[C@]3(C)CC[C@H]2C3(C)C)cc1	ZINC000000537788	263140921	/nfs/dbraw/zinc/14/09/21/263140921.db2.gz	RMTYNAPTNBJHQI-ADAWSYLGSA-N	0	2	366.483	2.373	10	30	in-man	FEEELN
C=CCn1c(=O)c2ccc(C(=O)N3C[C@H](C)O[C@@H](C)C3)cc2[nH]c1=S	ZINC000017326077	220214034	/nfs/dbraw/zinc/21/40/34/220214034.db2.gz	MJRAWAFGDWCPLT-RYUDHWBXSA-N	0	2	359.451	2.121	10	30		FEEELN
Cc1ccc(S(=O)(=O)N=C(O)N[C@@H]2[C@H](O)[C@]3(C)CC[C@H]2C3(C)C)cc1	ZINC000002012812	204023765	/nfs/dbraw/zinc/02/37/65/204023765.db2.gz	RMTYNAPTNBJHQI-LLDVTBCESA-N	0	2	366.483	2.373	10	30	investigational	FEEELN
C=CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3CC)CC1	ZINC000022511349	132377738	/nfs/dbraw/zinc/37/77/38/132377738.db2.gz	OSDRKMWARPAEMG-UHFFFAOYSA-N	0	2	359.401	2.167	10	30		FEEELN
C=CCn1c(=O)c2ccc(C(=O)N3[C@@H](C)COC[C@@H]3C)cc2[nH]c1=S	ZINC000194197086	548447776	/nfs/dbraw/zinc/44/77/76/548447776.db2.gz	JGBXXKKHEFQGOU-RYUDHWBXSA-N	0	2	359.451	2.121	10	30		FEEELN
CC[C@H](C#N)NS(=O)(=O)c1c(F)cc(NC(C)=O)c(Cl)c1F	ZINC000160791723	546073128	/nfs/dbraw/zinc/07/31/28/546073128.db2.gz	AWDSONWTFQBXAV-SSDOTTSWSA-N	0	2	351.762	2.157	10	30		FEEELN
N#Cc1c(=O)[nH]c(SCC(=O)N2CCCCC2)nc1-c1ccccc1	ZINC000005908606	204230287	/nfs/dbraw/zinc/23/02/87/204230287.db2.gz	RUOTXILBIPCZLT-UHFFFAOYSA-N	0	2	354.435	2.413	10	30		FEEELN
N#Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2O)cc1	ZINC000040176939	205061820	/nfs/dbraw/zinc/06/18/20/205061820.db2.gz	WMAVQDMFBMBODY-UHFFFAOYSA-N	0	2	371.418	2.301	10	30		FEEELN
CC(=NNS(=O)(=O)c1ccc(Cl)cc1)c1c(O)cc(C)oc1=O	ZINC000254312294	549699193	/nfs/dbraw/zinc/69/91/93/549699193.db2.gz	IUPKTDRWAHQACU-UHFFFAOYSA-N	0	2	356.787	2.010	10	30		FEEELN
N#C[C@@H](C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1)c1ccccn1	ZINC000248754330	672862088	/nfs/dbraw/zinc/86/20/88/672862088.db2.gz	IIGBSXKJYAHOGW-WBVHZDCISA-N	0	2	355.419	2.111	10	30		FEEELN
Cc1nnc([N-]N=C2c3ccccc3N(C[NH+]3CCCCC3)C2=O)s1	ZINC000020427197	539674487	/nfs/dbraw/zinc/67/44/87/539674487.db2.gz	BPDQEBROLXQFRU-CYVLTUHYSA-N	0	2	356.455	2.453	10	30		FEEELN
Cc1cc(C)nc(NC(O)=NS(=O)(=O)c2cccc3cccnc32)n1	ZINC000039386955	205044997	/nfs/dbraw/zinc/04/49/97/205044997.db2.gz	FALDREYOVDVOTN-UHFFFAOYSA-N	0	2	357.395	2.356	10	30		FEEELN
N#Cc1c(O)c(I)ccc1I	ZINC000307532666	553751786	/nfs/dbraw/zinc/75/17/86/553751786.db2.gz	ZQCQNNITWOODEC-UHFFFAOYSA-N	0	2	370.915	2.473	10	30		FEEELN
COc1cc(/C=C\C(=O)c2c(O)cc(C)oc2=O)c(OC)c2c1OCO2	ZINC000096503767	205878077	/nfs/dbraw/zinc/87/80/77/205878077.db2.gz	JZIHHRCZXGTQHG-PLNGDYQASA-N	0	2	360.318	2.296	10	30		FEEELN
COC(=O)[C@@H](NS(=O)(=O)c1c(F)cc(C#N)cc1F)c1ccccc1	ZINC000124831907	543845069	/nfs/dbraw/zinc/84/50/69/543845069.db2.gz	QFOXSCHYBBZMNH-AWEZNQCLSA-N	0	2	366.345	2.029	10	30		FEEELN
O=c1[nH][nH]c(=O)c2c(N=Cc3cc(Br)ccc3O)cccc12	ZINC000254863415	549702114	/nfs/dbraw/zinc/70/21/14/549702114.db2.gz	PPVKFFMSPUKRKF-UHFFFAOYSA-N	0	2	360.167	2.435	10	30		FEEELN
N#Cc1cc(I)cc(O)c1I	ZINC000307341800	553752180	/nfs/dbraw/zinc/75/21/80/553752180.db2.gz	VFOPQELKJGRFCC-UHFFFAOYSA-N	0	2	370.915	2.473	10	30		FEEELN
Cc1cccnc1Nc1ncnc(N(CCC#N)CCC#N)c1[N+](=O)[O-]	ZINC000040618082	208258486	/nfs/dbraw/zinc/25/84/86/208258486.db2.gz	QXTRAAJUSQPBGI-UHFFFAOYSA-N	0	2	352.358	2.466	10	30		FEEELN
CCCc1ccc(S(=O)(=O)NN=C(C)c2c(O)cc(C)oc2=O)cc1	ZINC000254701047	549701049	/nfs/dbraw/zinc/70/10/49/549701049.db2.gz	GWCDUUWOLMLMJX-UHFFFAOYSA-N	0	2	364.423	2.309	10	30		FEEELN
C=CCn1c(=O)c2ccc(C(=O)N3CCS[C@@H](C)C3)cc2[nH]c1=S	ZINC000170901774	546181650	/nfs/dbraw/zinc/18/16/50/546181650.db2.gz	OUDACDBHRPUYFJ-NSHDSACASA-N	0	2	361.492	2.449	10	30		FEEELN
CC(=NNS(=O)(=O)c1ccc(C(C)C)cc1)c1c(O)cc(C)oc1=O	ZINC000254843364	549702298	/nfs/dbraw/zinc/70/22/98/549702298.db2.gz	OAGIDAMNTIUKDP-UHFFFAOYSA-N	0	2	364.423	2.480	10	30		FEEELN
COCc1cc(C)nc(NN=Cc2cc(OC)c(O)c([N+](=O)[O-])c2)c1C#N	ZINC000059640623	522917412	/nfs/dbraw/zinc/91/74/12/522917412.db2.gz	NKTSUJGSHFWNNL-UFWORHAWSA-N	0	2	371.353	2.477	10	30		FEEELN
N#C[C@H](C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1)c1ccccn1	ZINC000073970105	670511976	/nfs/dbraw/zinc/51/19/76/670511976.db2.gz	IIGBSXKJYAHOGW-RDJZCZTQSA-N	0	2	355.419	2.111	10	30		FEEELN
C=CCn1c(=O)c2ccc(C(=O)N[C@H]3CCCC[C@H]3CO)cc2[nH]c1=S	ZINC000154141313	544868871	/nfs/dbraw/zinc/86/88/71/544868871.db2.gz	KQZIVKYKEBKKGY-ZFWWWQNUSA-N	0	2	373.478	2.152	10	30		FEEELN
C=CCn1c(=O)c2ccc(C(=O)N[C@@H]3CCCC[C@@H]3CO)cc2[nH]c1=S	ZINC000154140988	544869230	/nfs/dbraw/zinc/86/92/30/544869230.db2.gz	KQZIVKYKEBKKGY-UKRRQHHQSA-N	0	2	373.478	2.152	10	30		FEEELN
N#Cc1cc(I)cc(I)c1O	ZINC000035982997	539984582	/nfs/dbraw/zinc/98/45/82/539984582.db2.gz	FNNNLVLLTDINFG-UHFFFAOYSA-N	0	2	370.915	2.473	10	30		FEEELN
N#Cc1cc(O)c(I)c(I)c1	ZINC000306523351	553750958	/nfs/dbraw/zinc/75/09/58/553750958.db2.gz	SLFHTLKNTVKMTE-UHFFFAOYSA-N	0	2	370.915	2.473	10	30		FEEELN
COC(=O)[C@H](NS(=O)(=O)c1c(F)cc(C#N)cc1F)c1ccccc1	ZINC000124831699	543845451	/nfs/dbraw/zinc/84/54/51/543845451.db2.gz	QFOXSCHYBBZMNH-CQSZACIVSA-N	0	2	366.345	2.029	10	30		FEEELN
C/N=C1\SC(CC(=O)Nc2sc(C)c(C)c2C(=O)OC)C(=O)N1C	ZINC000101626911	222279242	/nfs/dbraw/zinc/27/92/42/222279242.db2.gz	DQYXQWGEYYPASN-FFZUDHDGSA-N	0	2	369.468	2.040	10	30		FEEELN
C/N=C1\S[C@H](CC(=O)Nc2sc(C)c(C)c2C(=O)OC)C(=O)N1C	ZINC000101626911	222279245	/nfs/dbraw/zinc/27/92/45/222279245.db2.gz	DQYXQWGEYYPASN-FFZUDHDGSA-N	0	2	369.468	2.040	10	30		FEEELN