smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCN(CCO)CCn1c([C@@H](O)c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000001697317	557281456	/nfs/dbraw/zinc/28/14/56/557281456.db2.gz	XVAQZSGFIJGTAW-INIZCTEOSA-N	0	3	401.467	-0.170	40	0		HBABHN
CC[C@@H](C)[C@H](N)C(=O)NCCC(=O)N1CCOCCOCCOCCOCC1	ZINC000004566427	557568327	/nfs/dbraw/zinc/56/83/27/557568327.db2.gz	GMKPPOAQLIYDBU-AEFFLSMTSA-N	0	3	403.520	-0.225	40	0		HBABHN
CC[C@H](C)[C@H](N)C(=O)NCCC(=O)N1CCOCCOCCOCCOCC1	ZINC000004566428	557568267	/nfs/dbraw/zinc/56/82/67/557568267.db2.gz	GMKPPOAQLIYDBU-WMZOPIPTSA-N	0	3	403.520	-0.225	40	0		HBABHN
CC[C@@H](C)[C@@H](N)C(=O)NCCC(=O)N1CCOCCOCCOCCOCC1	ZINC000004566429	557568276	/nfs/dbraw/zinc/56/82/76/557568276.db2.gz	GMKPPOAQLIYDBU-SJLPKXTDSA-N	0	3	403.520	-0.225	40	0		HBABHN
CC[C@H](C)[C@@H](N)C(=O)NCCC(=O)N1CCOCCOCCOCCOCC1	ZINC000004566430	557568291	/nfs/dbraw/zinc/56/82/91/557568291.db2.gz	GMKPPOAQLIYDBU-FUHWJXTLSA-N	0	3	403.520	-0.225	40	0		HBABHN
CCN(CCO)CCn1c([C@H](O)c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000005883701	557678931	/nfs/dbraw/zinc/67/89/31/557678931.db2.gz	XVAQZSGFIJGTAW-MRXNPFEDSA-N	0	3	401.467	-0.170	40	0		HBABHN
CN(C)CCNC(=O)C[C@@H]1O[C@H](CNC(=O)c2ccc(N(C)C)cc2)[C@@H](O)[C@H]1O	ZINC000008627192	291164897	/nfs/dbraw/zinc/16/48/97/291164897.db2.gz	FJQZFZJYEAIKAD-OGWHTMIXSA-N	0	3	408.499	-0.961	40	0	biogenic,in-vitro	HBABHN
NC(=O)C1CCN([C@H]2[C@@H]3OC[C@@H](O3)[C@@H](NCc3ccc4c(c3)OCO4)[C@@H]2O)CC1	ZINC000012529669	291168463	/nfs/dbraw/zinc/16/84/63/291168463.db2.gz	BHGAIEVMNXRZBY-YFYQMDMQSA-N	0	3	405.451	-0.445	40	0	biogenic,in-vitro	HBABHN
O=C(C[C@@H]1O[C@H](CNCc2ccc(F)cc2)[C@@H](O)[C@H]1O)NCCN1CCOCC1	ZINC000012603955	291168814	/nfs/dbraw/zinc/16/88/14/291168814.db2.gz	PSYIVTMQQQTYJK-KVPLUYHFSA-N	0	3	411.474	-0.757	40	0	biogenic,in-vitro	HBABHN
O=C([N-]C(=O)c1cn(CCN2CC[NH2+]CC2)c(=O)[nH]c1=O)OCc1ccccc1	ZINC000019365228	558876791	/nfs/dbraw/zinc/87/67/91/558876791.db2.gz	HZOYNLBZZDLYCY-UHFFFAOYSA-N	0	3	401.423	-0.492	40	0		HBABHN
CN1CCN(C(=O)CC[C@H]2CNC(=O)[C@@H]3[C@@H](CCN3Cc3ncc[nH]3)N2C)CC1	ZINC000020464575	575367084	/nfs/dbraw/zinc/36/70/84/575367084.db2.gz	AMBNWCXSJRHRBD-FCEWJHQRSA-N	0	3	403.531	-0.663	40	0	biogenic,in-vitro	HBABHN
CN(C)CCN(C)[C@H]1[C@@H](CNS(=O)(=O)c2ccc(F)cc2)O[C@@H](CO)[C@H]1O	ZINC000020464952	291164888	/nfs/dbraw/zinc/16/48/88/291164888.db2.gz	DHUROHLMTINJND-LTIDMASMSA-N	0	3	405.492	-0.913	40	0	biogenic,in-vitro	HBABHN
S=C(NCCN1CCOCC1)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCOCC1	ZINC000020503811	291170538	/nfs/dbraw/zinc/17/05/38/291170538.db2.gz	QZZSXGHBBNROIN-GBESFXJTSA-N	0	3	411.616	-0.175	40	0	biogenic,in-vitro	HBABHN
CN1CCN(CCCNC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)CC1	ZINC000022934618	558525833	/nfs/dbraw/zinc/52/58/33/558525833.db2.gz	ICZYVZYFYSVJIO-UHFFFAOYSA-N	0	3	412.512	-0.065	40	0		HBABHN
CO[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@H]1CNN(O)C[C@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]1OC	ZINC000033734410	558771011	/nfs/dbraw/zinc/77/10/11/558771011.db2.gz	CFWKTWDIDNZLHF-UGEFSROMSA-N	0	3	420.459	-0.035	40	0		HBABHN
CO[C@@H]1[C@H](CNN(O)C[C@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]2OC)O[C@@H]2OC(C)(C)O[C@H]21	ZINC000033734411	558770986	/nfs/dbraw/zinc/77/09/86/558770986.db2.gz	CFWKTWDIDNZLHF-YIMUTNRMSA-N	0	3	420.459	-0.035	40	0		HBABHN
CO[C@H]1[C@@H](CN(O)NC[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OC)O[C@H]2OC(C)(C)O[C@@H]21	ZINC000033734412	558771287	/nfs/dbraw/zinc/77/12/87/558771287.db2.gz	CFWKTWDIDNZLHF-LNHPHZMLSA-N	0	3	420.459	-0.035	40	0		HBABHN
CO[C@H]1[C@@H](CN(O)NC[C@@H]2O[C@@H]3OC(C)(C)O[C@H]3[C@H]2OC)O[C@H]2OC(C)(C)O[C@@H]21	ZINC000033734413	558771355	/nfs/dbraw/zinc/77/13/55/558771355.db2.gz	CFWKTWDIDNZLHF-JJZOZOEJSA-N	0	3	420.459	-0.035	40	0		HBABHN
COc1ccc(S(=O)(=O)NC2=NCN(CCCN3CCN(C)CC3)CN2)cc1	ZINC000040387170	525054296	/nfs/dbraw/zinc/05/42/96/525054296.db2.gz	BQKWGSLCLHQENN-UHFFFAOYSA-N	0	3	410.544	-0.213	40	0		HBABHN
CNC(=O)CN1Cc2c(C(=O)NCCN(C)C)ncn2-c2ccccc2S1(=O)=O	ZINC000096147473	559098519	/nfs/dbraw/zinc/09/85/19/559098519.db2.gz	UJMGPAMMFOIVTI-UHFFFAOYSA-N	0	3	420.495	-0.586	40	0		HBABHN
CN(C)CCNC(=O)[C@@H]1Cn2ccnc2C2(CCN(S(=O)(=O)C3CC3)CC2)O1	ZINC000096263270	559106940	/nfs/dbraw/zinc/10/69/40/559106940.db2.gz	ZMXYLQGEGOCLGQ-HNNXBMFYSA-N	0	3	411.528	-0.257	40	0		HBABHN
CN(C)CCNC(=O)[C@H]1Cn2ccnc2C2(CCN(S(=O)(=O)C3CC3)CC2)O1	ZINC000096263271	559107127	/nfs/dbraw/zinc/10/71/27/559107127.db2.gz	ZMXYLQGEGOCLGQ-OAHLLOKOSA-N	0	3	411.528	-0.257	40	0		HBABHN
Nc1nc2c([nH]c(=NOCc3ccccc3)n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(O)n1	ZINC000253614318	559280890	/nfs/dbraw/zinc/28/08/90/559280890.db2.gz	BTCJLKIHUKUMAR-CKRXIKOQSA-N	0	3	404.383	-0.731	40	0		HBABHN
Nc1nc2c([nH]c(=NOCc3ccccc3)n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(O)n1	ZINC000253614319	559280879	/nfs/dbraw/zinc/28/08/79/559280879.db2.gz	BTCJLKIHUKUMAR-JDTTZNEISA-N	0	3	404.383	-0.731	40	0		HBABHN
Nc1nc2c([nH]c(=NOCc3ccccc3)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(O)n1	ZINC000253614320	559280900	/nfs/dbraw/zinc/28/09/00/559280900.db2.gz	BTCJLKIHUKUMAR-SDBHATRESA-N	0	3	404.383	-0.731	40	0		HBABHN
CN(C)S(=O)(=O)NCC(=O)N1CCC[C@@](O)(CN2CCC(F)(F)CC2)CC1	ZINC000257254219	568791598	/nfs/dbraw/zinc/79/15/98/568791598.db2.gz	KCFUGOUZKAUFQU-HNNXBMFYSA-N	0	3	412.503	-0.143	40	0		HBABHN
CN(C)S(=O)(=O)NCC(=O)N1CCC[C@](O)(CN2CCC(F)(F)CC2)CC1	ZINC000257254220	568791473	/nfs/dbraw/zinc/79/14/73/568791473.db2.gz	KCFUGOUZKAUFQU-OAHLLOKOSA-N	0	3	412.503	-0.143	40	0		HBABHN
CC(=O)N1C[C@H](O)C[C@@H](NCc2ccc(OCC(=O)N3CCOCC3)cc2)[C@H](O)C1	ZINC000257256237	559284758	/nfs/dbraw/zinc/28/47/58/559284758.db2.gz	KKOWOBSMKBTITJ-MISYRCLQSA-N	0	3	421.494	-0.644	40	0		HBABHN
CN1CCN(C[C@]2(O)CCCN(C(=O)CCN3C(=O)NC(C)(C)C3=O)CC2)CC1	ZINC000257276298	568797395	/nfs/dbraw/zinc/79/73/95/568797395.db2.gz	NTDJOMHXDAOUOA-FQEVSTJZSA-N	0	3	409.531	-0.302	40	0		HBABHN
CN1CCN(C[C@@]2(O)CCCN(C(=O)CCN3C(=O)NC(C)(C)C3=O)CC2)CC1	ZINC000257276299	568797274	/nfs/dbraw/zinc/79/72/74/568797274.db2.gz	NTDJOMHXDAOUOA-HXUWFJFHSA-N	0	3	409.531	-0.302	40	0		HBABHN
CC(=O)NC1CCN(C[C@@]2(O)CCCN(S(=O)(=O)c3cn(C)cn3)CC2)CC1	ZINC000257288020	568800806	/nfs/dbraw/zinc/80/08/06/568800806.db2.gz	PSLSUGKJDANQAS-GOSISDBHSA-N	0	3	413.544	-0.074	40	0		HBABHN
CC(=O)NC1CCN(C[C@]2(O)CCCN(S(=O)(=O)c3cn(C)cn3)CC2)CC1	ZINC000257288021	568800794	/nfs/dbraw/zinc/80/07/94/568800794.db2.gz	PSLSUGKJDANQAS-SFHVURJKSA-N	0	3	413.544	-0.074	40	0		HBABHN
CN([C@H]1CC2(CC[NH+](Cc3c[nH]c(=O)[n-]c3=O)CC2)OC[C@]1(C)O)S(C)(=O)=O	ZINC000257315163	568808760	/nfs/dbraw/zinc/80/87/60/568808760.db2.gz	VAESGZOHKYYJFD-BBRMVZONSA-N	0	3	416.500	-0.346	40	0		HBABHN
CC(=O)NC1CCN(C[C@@]2(O)CCCN(S(=O)(=O)N3CCOCC3)CC2)CC1	ZINC000257317034	568809350	/nfs/dbraw/zinc/80/93/50/568809350.db2.gz	VIBZVEOJYLGYSE-GOSISDBHSA-N	0	3	418.560	-0.619	40	0		HBABHN
CC(=O)NC1CCN(C[C@]2(O)CCCN(S(=O)(=O)N3CCOCC3)CC2)CC1	ZINC000257317035	568809340	/nfs/dbraw/zinc/80/93/40/568809340.db2.gz	VIBZVEOJYLGYSE-SFHVURJKSA-N	0	3	418.560	-0.619	40	0		HBABHN
CN1CCC(C(=O)N2CCO[C@H](c3ccc4c(=O)n(C)c(=O)n(C)c4n3)C2)CC1	ZINC000257318256	568809895	/nfs/dbraw/zinc/80/98/95/568809895.db2.gz	VNCXHNOIQSURQZ-INIZCTEOSA-N	0	3	401.467	-0.126	40	0		HBABHN
CN1CCC(C(=O)N2CCO[C@@H](c3ccc4c(=O)n(C)c(=O)n(C)c4n3)C2)CC1	ZINC000257318257	568809795	/nfs/dbraw/zinc/80/97/95/568809795.db2.gz	VNCXHNOIQSURQZ-MRXNPFEDSA-N	0	3	401.467	-0.126	40	0		HBABHN
CN(C(=O)OC(C)(C)C)[C@@H]1C[C@@H](O)[C@](O)(CN2CCC(C(N)=O)CC2)[C@@H](O)C1	ZINC000257333558	568814262	/nfs/dbraw/zinc/81/42/62/568814262.db2.gz	YCBKBQWWECNJFL-LMYXDKKISA-N	0	3	401.504	-0.334	40	0		HBABHN
NCCN([C@@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1ccc(Br)cc1	ZINC000575423200	569026298	/nfs/dbraw/zinc/02/62/98/569026298.db2.gz	OQULTRVOYOEHBX-NEPJUHHUSA-N	0	3	413.315	-0.444	40	0		HBABHN
NCCN([C@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1ccc(Br)cc1	ZINC000575423210	569026324	/nfs/dbraw/zinc/02/63/24/569026324.db2.gz	OQULTRVOYOEHBX-NWDGAFQWSA-N	0	3	413.315	-0.444	40	0		HBABHN
NCCN([C@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1ccc(Br)cc1	ZINC000575423211	569026319	/nfs/dbraw/zinc/02/63/19/569026319.db2.gz	OQULTRVOYOEHBX-RYUDHWBXSA-N	0	3	413.315	-0.444	40	0		HBABHN
NCCN([C@@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1ccc(Br)cc1	ZINC000575423213	569026349	/nfs/dbraw/zinc/02/63/49/569026349.db2.gz	OQULTRVOYOEHBX-VXGBXAGGSA-N	0	3	413.315	-0.444	40	0		HBABHN
CC(=O)NCc1ccc(S(=O)(=O)N(CCN)[C@@]2(C)CCS(=O)(=O)C2)cc1	ZINC000575425376	569026841	/nfs/dbraw/zinc/02/68/41/569026841.db2.gz	YURKLFDEIMQFNL-INIZCTEOSA-N	0	3	403.526	-0.151	40	0		HBABHN
CC(=O)NCc1ccc(S(=O)(=O)N(CCN)[C@]2(C)CCS(=O)(=O)C2)cc1	ZINC000575425377	569026873	/nfs/dbraw/zinc/02/68/73/569026873.db2.gz	YURKLFDEIMQFNL-MRXNPFEDSA-N	0	3	403.526	-0.151	40	0		HBABHN
COc1ccc(NC(C)=O)cc1S(=O)(=O)N(CCN)[C@@H]1CCS(=O)(=O)C1	ZINC000575425962	569027096	/nfs/dbraw/zinc/02/70/96/569027096.db2.gz	JUARSKBIFSXYIP-CYBMUJFWSA-N	0	3	405.498	-0.210	40	0		HBABHN
COc1ccc(NC(C)=O)cc1S(=O)(=O)N(CCN)[C@H]1CCS(=O)(=O)C1	ZINC000575425963	569027083	/nfs/dbraw/zinc/02/70/83/569027083.db2.gz	JUARSKBIFSXYIP-ZDUSSCGKSA-N	0	3	405.498	-0.210	40	0		HBABHN
COc1ccc(S(=O)(=O)N(CCN)[C@@H]2CCS(=O)(=O)C2)cc1NC(C)=O	ZINC000575425995	569027120	/nfs/dbraw/zinc/02/71/20/569027120.db2.gz	KEAYQOTVIMUIPX-GFCCVEGCSA-N	0	3	405.498	-0.210	40	0		HBABHN
COc1ccc(S(=O)(=O)N(CCN)[C@H]2CCS(=O)(=O)C2)cc1NC(C)=O	ZINC000575425996	569027077	/nfs/dbraw/zinc/02/70/77/569027077.db2.gz	KEAYQOTVIMUIPX-LBPRGKRZSA-N	0	3	405.498	-0.210	40	0		HBABHN
CN1CCN([C@@H]2CN(Cc3ccc(OCC(=O)N4CCOCC4)cc3)C[C@@H]2O)CC1	ZINC000585269671	559116031	/nfs/dbraw/zinc/11/60/31/559116031.db2.gz	HTJOSARKLWNISP-RTWAWAEBSA-N	0	3	418.538	-0.283	40	0		HBABHN
CN1CCN([C@H]2CN(Cc3ccc(OCC(=O)N4CCOCC4)cc3)C[C@@H]2O)CC1	ZINC000585269676	559115919	/nfs/dbraw/zinc/11/59/19/559115919.db2.gz	HTJOSARKLWNISP-SFTDATJTSA-N	0	3	418.538	-0.283	40	0		HBABHN
CC(=O)N1C[C@H](O)C[C@@H](NCc2ccc(OCCN3CCOCC3)cc2)[C@H](O)C1	ZINC000585271807	559117798	/nfs/dbraw/zinc/11/77/98/559117798.db2.gz	HVAKWGDTMRHWPV-HMXCVIKNSA-N	0	3	407.511	-0.170	40	0		HBABHN
CC(C)(N)C(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1cnc3c1nc(N)nc3N)CO2	ZINC000585284709	571310735	/nfs/dbraw/zinc/31/07/35/571310735.db2.gz	HCDXUDGIGDUSNC-ADLMAVQZSA-N	0	3	418.502	-0.198	40	0		HBABHN