smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCCCCCCCCN(CCO)C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21	ZINC000044157118	563121721	/nfs/dbraw/zinc/12/17/21/563121721.db2.gz	SKBZSVBXIHSKJJ-CDJZJNNCSA-N	0	3	443.625	3.818	1	30		IHEFHN
CC[NH+](CC)C[C@@H]1[C@H]2CO[C@@]3(CC=C(C)C)C(=O)[C@@H]1C=C1C(=O)c4c([O-])cccc4O[C@]123	ZINC000095589276	563189547	/nfs/dbraw/zinc/18/95/47/563189547.db2.gz	VFUFOXDUKHJXBX-VKXTXZSLSA-N	0	3	437.536	3.545	1	30		IHEFHN
COc1ccc(C(=NNC(=N)N)[C@H](c2ccc(OC)cc2)[C@@H]2OC(=O)c3ccccc32)cc1	ZINC000005809885	562944773	/nfs/dbraw/zinc/94/47/73/562944773.db2.gz	SCDHEMCYZBPAHK-DBQLKHRMSA-N	0	3	444.491	3.586	1	30		IHEFHN
N=C(N)NN=Cc1cc(Br)ccc1OCc1ccc(Br)cc1	ZINC000028888461	563068211	/nfs/dbraw/zinc/06/82/11/563068211.db2.gz	DHFRDDVNZWBNEH-DNTJNYDQSA-N	0	3	426.112	3.608	1	30		IHEFHN
C=CCN1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]21C=C[C@](OC)([C@@H]3O5)[C@H]([C@@](C)(O)CCC)C1	ZINC000000607701	562918786	/nfs/dbraw/zinc/91/87/86/562918786.db2.gz	OSQIRUUENNTOQL-BNZBFHNMSA-N	0	3	437.580	3.720	1	30	in-man	IHEFHN
CCC(CC)C(=O)N=C(Nc1nc(O)cn1-c1cccc(Cl)c1Cl)NC(C)C	ZINC000072118316	563163694	/nfs/dbraw/zinc/16/36/94/563163694.db2.gz	TYEJWJJAWMFDEK-UHFFFAOYSA-N	0	3	426.348	3.602	1	30		IHEFHN
O=C(Nc1ccccc1)N1CCCCN2[C@@H](C1)[C@H](c1ccc(C#CC3CC3)cc1)[C@H]2CO	ZINC000095604656	563193818	/nfs/dbraw/zinc/19/38/18/563193818.db2.gz	XXFZFGTXJACFMK-NXCFDTQHSA-N	0	3	429.564	3.905	1	30		IHEFHN
N#C[C@H](c1cccnc1)N1CCN(C(=O)CCNC(c2ccccc2)c2ccccc2)CC1	ZINC000000599456	562918628	/nfs/dbraw/zinc/91/86/28/562918628.db2.gz	HDVFVJWHMDUXDW-RUZDIDTESA-N	0	3	439.563	3.560	1	30		IHEFHN
CN(C)CCO/N=C/[C@H]1CC[C@]2(O)C[C@@H](c3ccc(OCCN(C)C)cc3)CC[C@]12C	ZINC000013471883	562987854	/nfs/dbraw/zinc/98/78/54/562987854.db2.gz	KTLHLIXDVWEQDP-RCSNHLOGSA-N	0	3	431.621	3.606	1	30		IHEFHN
N#Cc1cccc2c(C3=CCN(CC[C@@H]4OCCc5cc(C(N)=O)ccc54)CC3)c[nH]c21	ZINC000026494013	563032548	/nfs/dbraw/zinc/03/25/48/563032548.db2.gz	PPSMJBTUSUDLMF-DEOSSOPVSA-N	0	3	426.520	3.932	1	30		IHEFHN
COc1ccc2c3c1O[C@H]1C(=O)C=C[C@@]4(N(O)c5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314	ZINC000027756974	563046865	/nfs/dbraw/zinc/04/68/65/563046865.db2.gz	WVNDJHDQTRSYME-LHIMOPHOSA-N	0	3	444.531	3.508	1	30		IHEFHN
CCCCCC(=O)Oc1c(OC)ccc2c1[C@@]13CCN(C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3	ZINC000073277261	563171654	/nfs/dbraw/zinc/17/16/54/563171654.db2.gz	NLLBOELERZPVJM-FUMQJTLXSA-N	0	3	427.541	3.798	1	30		IHEFHN
COc1ccc(C(=NNC(=N)N)[C@@H](c2ccc(OC)cc2)[C@@H]2OC(=O)c3ccccc32)cc1	ZINC000005809883	562944793	/nfs/dbraw/zinc/94/47/93/562944793.db2.gz	SCDHEMCYZBPAHK-GHECPETFSA-N	0	3	444.491	3.586	1	30		IHEFHN
COc1cc2c(cc1OC)C(=O)N([C@H]1CCCN(CCCOc3ccc(C#N)cc3)C1)CC2	ZINC000013558929	562993691	/nfs/dbraw/zinc/99/36/91/562993691.db2.gz	QHVINNXSAZRUKM-NRFANRHFSA-N	0	3	449.551	3.507	1	30		IHEFHN
N#C[C@@H](c1cccnc1)N1CCN(C(=O)CCNC(c2ccccc2)c2ccccc2)CC1	ZINC000013729298	563001648	/nfs/dbraw/zinc/00/16/48/563001648.db2.gz	HDVFVJWHMDUXDW-VWLOTQADSA-N	0	3	439.563	3.560	1	30		IHEFHN
N#Cc1cccc([C@@]23C[C@@H]2C[C@@H](N(CCN2CC[C@@H](O)C2)C(=O)Nc2ccccc2)CC3)c1	ZINC000064436877	563153039	/nfs/dbraw/zinc/15/30/39/563153039.db2.gz	DRPGQYSTMQANNY-ZFOJSEFRSA-N	0	3	444.579	3.969	1	30		IHEFHN
Cc1ccc(C=C2C[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H](O6)C2=O)cc1	ZINC000040712293	563106056	/nfs/dbraw/zinc/10/60/56/563106056.db2.gz	MLFHPLQDJFCBLF-FCXDJMBESA-N	0	3	443.543	3.527	1	30		IHEFHN
COc1ccc2c(c1OCc1ccccc1C#N)[C@@]13CCN(C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3	ZINC000084688151	563175972	/nfs/dbraw/zinc/17/59/72/563175972.db2.gz	CKGUCEBWRNQOOZ-PBDKAQRYSA-N	0	3	444.531	3.763	1	30		IHEFHN
O=C(Nc1ccccc1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@H]2C1	ZINC000095605720	563194034	/nfs/dbraw/zinc/19/40/34/563194034.db2.gz	XXFZFGTXJACFMK-ZNZIZOMTSA-N	0	3	429.564	3.905	1	30		IHEFHN
C=CCc1cc(CCC(=O)OCc2ccccc2)ccc1C#C[C@]1(O)CN2CCC1CC2	ZINC000027656557	563045369	/nfs/dbraw/zinc/04/53/69/563045369.db2.gz	SRAQNUFPUQLXGK-NDEPHWFRSA-N	0	3	429.560	3.899	1	30		IHEFHN
C#C[C@H](C)O/N=C1/c2cc(OC)c(OC)cc2-c2[nH]c3ccc(OCCN(C)C)cc3c21	ZINC000068009640	563160988	/nfs/dbraw/zinc/16/09/88/563160988.db2.gz	LSXXOBXVFRXXIU-PRVWPFRXSA-N	0	3	433.508	3.897	1	30		IHEFHN
N#Cc1ccc2c(c1)c(C1CCN(CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1	ZINC000013452476	562987423	/nfs/dbraw/zinc/98/74/23/562987423.db2.gz	RHASQCTWMNDBBX-UHFFFAOYSA-N	0	3	431.515	3.846	1	30		IHEFHN
CC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1nc(-c2cccc(C#N)c2)c[nH]1	ZINC000040423072	563102535	/nfs/dbraw/zinc/10/25/35/563102535.db2.gz	ZLEQWQDSHAKTHV-QFIPXVFZSA-N	0	3	435.572	3.987	1	30		IHEFHN
CCN(CC)CCOC(=O)[C@](C)(COS(=O)(=O)c1ccc(C)cc1)c1ccccc1	ZINC000027427266	563042221	/nfs/dbraw/zinc/04/22/21/563042221.db2.gz	NXABGKPGLSDWQW-HSZRJFAPSA-N	0	3	433.570	3.543	1	30		IHEFHN
CCN(CC)CCOC(=O)[C@@](C)(COS(=O)(=O)c1ccc(C)cc1)c1ccccc1	ZINC000027427262	563042213	/nfs/dbraw/zinc/04/22/13/563042213.db2.gz	NXABGKPGLSDWQW-QHCPKHFHSA-N	0	3	433.570	3.543	1	30		IHEFHN
CN(C)CCNC(=O)c1cccc2nc3ccc4c(OCCCC#N)cccc4c3nc21	ZINC000027843871	563047167	/nfs/dbraw/zinc/04/71/67/563047167.db2.gz	GZNMKFHFTAPNCH-UHFFFAOYSA-N	0	3	427.508	3.910	1	30		IHEFHN
N#Cc1ccc(NC(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CNCC4)c2)cc1	ZINC000045337680	563131654	/nfs/dbraw/zinc/13/16/54/563131654.db2.gz	MCIPSMFHIWYOIN-UHFFFAOYSA-N	0	3	425.492	3.778	1	30		IHEFHN
CC(C)=CC[C@@]12OC[C@@H]3[C@@H](CN4CCCCC4)[C@@H](C=C4C(=O)c5c(O)cccc5O[C@]431)C2=O	ZINC000095592680	563190535	/nfs/dbraw/zinc/19/05/35/563190535.db2.gz	GHAILCUWTGABMV-PTCNBUJISA-N	0	3	449.547	3.689	1	30		IHEFHN
COc1ccc(COc2c(OC)ccc3c2[C@@]24CCN(C)[C@@H](C3)[C@H]2C=C(OC)C(=O)C4)cc1	ZINC000084704083	563176574	/nfs/dbraw/zinc/17/65/74/563176574.db2.gz	UCJQKRLKNYPTRY-PBDKAQRYSA-N	0	3	449.547	3.900	1	30		IHEFHN
N#Cc1cccc(N2CCN(CCCCN3CCn4c(cc5ccccc54)C3=O)CC2)c1	ZINC000040975180	563115188	/nfs/dbraw/zinc/11/51/88/563115188.db2.gz	MHGRSFGKSQVLIY-UHFFFAOYSA-N	0	3	427.552	3.571	1	30		IHEFHN
C=CCN1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]21C=C[C@](OC)([C@@H]3O5)[C@@H]([C@](C)(O)CCC)C1	ZINC000034778495	563087112	/nfs/dbraw/zinc/08/71/12/563087112.db2.gz	OSQIRUUENNTOQL-PMEKXCSPSA-N	0	3	437.580	3.720	1	30		IHEFHN
C[C@H]1CN(c2cccc3cc(C#N)ccc32)CCN1CC[C@H]1OCc2cc(C(N)=O)ccc21	ZINC000000595153	562918464	/nfs/dbraw/zinc/91/84/64/562918464.db2.gz	UXFUUSSXWKKNGT-HFJWLAOPSA-N	0	3	440.547	3.982	1	30		IHEFHN
CC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1nc(-c2ccc(C#N)cc2)c[nH]1	ZINC000045497982	563134615	/nfs/dbraw/zinc/13/46/15/563134615.db2.gz	NECGZTHDEZSWKN-QFIPXVFZSA-N	0	3	435.572	3.987	1	30		IHEFHN
COc1ccc2c(c1OCc1cccc(C#N)c1)[C@@]13CCN(C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3	ZINC000084704081	563176609	/nfs/dbraw/zinc/17/66/09/563176609.db2.gz	YDMRKQCZQBYBJD-PBDKAQRYSA-N	0	3	444.531	3.763	1	30		IHEFHN
C=CCNC(=O)C1(N(CC(C)(C)C)C(=O)c2cccnc2)CCN(Cc2ccccc2)CC1	ZINC000028953323	563069921	/nfs/dbraw/zinc/06/99/21/563069921.db2.gz	ZFNMPNOUACFYCS-UHFFFAOYSA-N	0	3	448.611	3.907	1	30		IHEFHN
N#Cc1ccccc1Cn1c(=O)c2cc(Cl)cc(Cl)c2nc1N1CCC[C@@H](N)C1	ZINC000014961071	563016051	/nfs/dbraw/zinc/01/60/51/563016051.db2.gz	CCCCRDFOGIQSFC-MRXNPFEDSA-N	0	3	428.323	3.551	1	30		IHEFHN
N#C[C@H](c1ccncc1)N1CCN(C(=O)CCNC(c2ccccc2)c2ccccc2)CC1	ZINC000027406354	563041810	/nfs/dbraw/zinc/04/18/10/563041810.db2.gz	KQBOPEOVYVGIOG-RUZDIDTESA-N	0	3	439.563	3.560	1	30		IHEFHN
N#Cc1ccc2c(cccc2N2CCN(CC[C@@H]3OCCc4cc(C(N)=O)ccc43)CC2)c1	ZINC000028821526	563065354	/nfs/dbraw/zinc/06/53/54/563065354.db2.gz	IRSJJJFRMIQSOE-SANMLTNESA-N	0	3	440.547	3.636	1	30		IHEFHN
CC(C)CC#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)NC4CCCC4)C[C@H]23)cc1	ZINC000095874658	563194863	/nfs/dbraw/zinc/19/48/63/563194863.db2.gz	QPPNEABBQVSISX-CYXNTTPDSA-N	0	3	437.628	3.961	1	30		IHEFHN
N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(C(=O)c3cccc4ccccc43)C2)cc1	ZINC000013863865	563013430	/nfs/dbraw/zinc/01/34/30/563013430.db2.gz	DIDRALNGAJEZDV-QHCPKHFHSA-N	0	3	435.531	3.961	1	30		IHEFHN
C=CCN1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]21C=C[C@](OC)([C@@H]3O5)[C@@H]([C@@](C)(O)CCC)C1	ZINC000004172335	562942445	/nfs/dbraw/zinc/94/24/45/562942445.db2.gz	OSQIRUUENNTOQL-GCZKJHQNSA-N	0	3	437.580	3.720	1	30	in-man	IHEFHN
COc1ccc(-n2nc(C#N)c3c2C(=O)N(c2ccc(C4(N(C)C)CC4)cc2)CC3)cc1	ZINC000040393260	563100084	/nfs/dbraw/zinc/10/00/84/563100084.db2.gz	HWBSEYIBGSCHEJ-UHFFFAOYSA-N	0	3	427.508	3.506	1	30		IHEFHN
C=CCc1cc(CCC(=O)OCc2ccccc2)ccc1C#C[C@@]1(O)CN2CCC1CC2	ZINC000027656558	563045356	/nfs/dbraw/zinc/04/53/56/563045356.db2.gz	SRAQNUFPUQLXGK-MUUNZHRXSA-N	0	3	429.560	3.899	1	30		IHEFHN
CC(C)C1CCC(N2CCC(N3c4ccccc4CN(CC#N)S3(=O)=O)CC2)CC1	ZINC000028375845	563053944	/nfs/dbraw/zinc/05/39/44/563053944.db2.gz	DLVOUZKERQBUTP-UHFFFAOYSA-N	0	3	430.618	3.756	1	30		IHEFHN
N#Cc1cccc2c(C3=CCN(CC[C@H]4OCCc5cc(C(N)=O)ccc54)CC3)c[nH]c21	ZINC000026494008	563032502	/nfs/dbraw/zinc/03/25/02/563032502.db2.gz	PPSMJBTUSUDLMF-XMMPIXPASA-N	0	3	426.520	3.932	1	30		IHEFHN
N#Cc1c(-c2ccccc2)nc(SCc2nc3ccccc3[nH]2)nc1N1CCNCC1	ZINC000049808185	563140324	/nfs/dbraw/zinc/14/03/24/563140324.db2.gz	BAIZIJSSZBNYQJ-UHFFFAOYSA-N	0	3	427.537	3.593	1	30		IHEFHN
CCN1CCN(c2ccc(Nc3ncc(C#N)c(Nc4ccc5n[nH]cc5c4)n3)cc2)CC1	ZINC000063539305	563152294	/nfs/dbraw/zinc/15/22/94/563152294.db2.gz	NTLLZAPDEMNBMA-UHFFFAOYSA-N	0	3	439.527	3.854	1	30		IHEFHN
COc1ccc(C[C@@H]2CCCN2C[C@@H](O)COc2cccc(Cl)c2C#N)cc1OC	ZINC000006717365	562948253	/nfs/dbraw/zinc/94/82/53/562948253.db2.gz	UXMPLGRGCVURLV-ZWKOTPCHSA-N	0	3	430.932	3.676	1	30		IHEFHN
O=C(Nc1ccccn1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1	ZINC000073223207	563170916	/nfs/dbraw/zinc/17/09/16/563170916.db2.gz	IUJKVSRFVDSMJK-MHZLTWQESA-N	0	3	439.515	3.934	1	30		IHEFHN
N#C[C@@H](c1ccncc1)N1CCN(C(=O)CCNC(c2ccccc2)c2ccccc2)CC1	ZINC000013729301	563001618	/nfs/dbraw/zinc/00/16/18/563001618.db2.gz	KQBOPEOVYVGIOG-VWLOTQADSA-N	0	3	439.563	3.560	1	30		IHEFHN
CCN(CC)CC#CC(=O)Nc1cc2c(cn1)ncnc2Nc1ccc(F)c(Cl)c1	ZINC000013682429	563000949	/nfs/dbraw/zinc/00/09/49/563000949.db2.gz	MCIZZPUSTVXXPG-UHFFFAOYSA-N	0	3	426.883	3.845	1	30		IHEFHN
N#Cc1cccc([C@@]23C[C@@H]2C[C@H](N(CCN2CC[C@@H](O)C2)C(=O)Nc2ccccc2)CC3)c1	ZINC000028649798	563061080	/nfs/dbraw/zinc/06/10/80/563061080.db2.gz	DRPGQYSTMQANNY-YEEIMHOPSA-N	0	3	444.579	3.969	1	30		IHEFHN
CCNC(=O)ONC(=N)CCCCCCCCCCCCC(=N)NOC(=O)NCC	ZINC000040833741	563107069	/nfs/dbraw/zinc/10/70/69/563107069.db2.gz	FDPUASPISFDFRE-UHFFFAOYSA-N	0	3	428.578	3.914	1	30		IHEFHN
O/N=C/c1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1	ZINC000013582468	562994754	/nfs/dbraw/zinc/99/47/54/562994754.db2.gz	CWDFJSBAEFWUII-WPWMEQJKSA-N	0	3	434.540	3.892	1	30		IHEFHN
COc1ccc2c(c1)nc1c([O-])n(/N=C/c3ccc(OC)c(C[NH+]4CCCC4)c3)cnc2-1	ZINC000013639078	562998461	/nfs/dbraw/zinc/99/84/61/562998461.db2.gz	QNVWCKHJEDARPZ-LGJNPRDNSA-N	0	3	431.496	3.737	1	30		IHEFHN
COc1ccc(C#CCN(C)C)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ncc21	ZINC000028566340	563058309	/nfs/dbraw/zinc/05/83/09/563058309.db2.gz	PKVMYXJWXRFRCY-UHFFFAOYSA-N	0	3	434.450	3.963	1	30		IHEFHN
COc1cc2c(cc1OC)C(=O)N([C@@H]1CCCN(CCCOc3ccc(C#N)cc3)C1)CC2	ZINC000013558928	562993703	/nfs/dbraw/zinc/99/37/03/562993703.db2.gz	QHVINNXSAZRUKM-OAQYLSRUSA-N	0	3	449.551	3.507	1	30		IHEFHN
C[C@H]1[C@@H]2CN(C(=O)c3cc4cc(OCCN(C)C)ccc4[nH]3)C3=CC(=O)c4ccccc4[C@@]312	ZINC000040430382	563103404	/nfs/dbraw/zinc/10/34/04/563103404.db2.gz	IJEWWUQDZAIRRI-PQXCKQOFSA-N	0	3	441.531	3.848	1	30		IHEFHN
COc1ccc(CNc2c(CO)cnc3c(NCCN(C)C)cc(C#N)cc32)cc1Cl	ZINC000095585999	563189075	/nfs/dbraw/zinc/18/90/75/563189075.db2.gz	OSFXKBDOLXBQRH-UHFFFAOYSA-N	0	3	439.947	3.846	1	30		IHEFHN
COc1ccc(C(=NNC(=N)N)[C@H](c2ccc(OC)cc2)[C@H]2OC(=O)c3ccccc32)cc1	ZINC000005809881	562944769	/nfs/dbraw/zinc/94/47/69/562944769.db2.gz	SCDHEMCYZBPAHK-PVVHJVMYSA-N	0	3	444.491	3.586	1	30		IHEFHN
N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5[nH]c(C(N)=O)cc5c4)CC3)c2c1	ZINC000013582557	562994771	/nfs/dbraw/zinc/99/47/71/562994771.db2.gz	FWBKATFCLSEGMU-UHFFFAOYSA-N	0	3	440.551	3.765	1	30		IHEFHN