smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1nc(N)c2nc(CN3CCCc4cc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])ccc43)cnc2n1	ZINC000001579081	553979168	/nfs/dbraw/zinc/97/91/68/553979168.db2.gz	NUNPHTLBUCVWRT-AWEZNQCLSA-N	-2	0	480.485	0.585	40	0		JCABRL
CC(=O)[N-]S(=O)(=O)c1ccc(OCCOc2ccc(S(=O)(=O)[N-]C(C)=O)cc2)cc1	ZINC000001664666	194130867	/nfs/dbraw/zinc/13/08/67/194130867.db2.gz	INFOTLRCCBLRAP-UHFFFAOYSA-N	-2	0	456.498	0.794	40	0		JCABRL
C[C@@H](Nc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)c1cnc2nc(N)[nH]c(=O)c2n1	ZINC000001698167	553983248	/nfs/dbraw/zinc/98/32/48/553983248.db2.gz	VNZCGWSZJOIBAK-SKDRFNHKSA-N	-2	0	455.431	0.516	40	0		JCABRL
C[C@H](Nc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)c1cnc2nc(N)[nH]c(=O)c2n1	ZINC000001698168	553983234	/nfs/dbraw/zinc/98/32/34/553983234.db2.gz	VNZCGWSZJOIBAK-JOYOIKCWSA-N	-2	0	455.431	0.516	40	0		JCABRL
C[C@@H](Nc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)c1cnc2nc(N)[nH]c(=O)c2n1	ZINC000001698169	553983261	/nfs/dbraw/zinc/98/32/61/553983261.db2.gz	VNZCGWSZJOIBAK-BXKDBHETSA-N	-2	0	455.431	0.516	40	0		JCABRL
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1F	ZINC000001698176	523501004	/nfs/dbraw/zinc/50/10/04/523501004.db2.gz	OQUKMHFVJGOZDO-LBPRGKRZSA-N	-2	0	472.437	0.408	40	0		JCABRL
CN(Cc1cnc2nc(N)nc(N)c2n1)c1c(F)cc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1F	ZINC000001722686	194132240	/nfs/dbraw/zinc/13/22/40/194132240.db2.gz	WLGUDGOIFDAKHG-LBPRGKRZSA-N	-2	0	490.427	0.547	40	0		JCABRL
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c(Cl)c1	ZINC000001734471	194132433	/nfs/dbraw/zinc/13/24/33/194132433.db2.gz	HEIKUPBGYGRQAK-ZDUSSCGKSA-N	-2	0	488.892	0.922	40	0		JCABRL
O=C(c1ccccc1S(=O)(=O)[O-])N1CCN(C(=O)c2ccccc2S(=O)(=O)[O-])CC1	ZINC000003047977	194217637	/nfs/dbraw/zinc/21/76/37/194217637.db2.gz	DAADCUYLISIAFW-UHFFFAOYSA-N	-2	0	454.482	0.778	40	0		JCABRL
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1F	ZINC000003814826	194361647	/nfs/dbraw/zinc/36/16/47/194361647.db2.gz	OQUKMHFVJGOZDO-GFCCVEGCSA-N	-2	0	472.437	0.408	40	0		JCABRL
COc1ccc(-c2cc(=O)c3c(O)cc([O-])cc3o2)cc1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000003930073	194366937	/nfs/dbraw/zinc/36/69/37/194366937.db2.gz	VATVKLJSQQBZTF-SXFAUFNYSA-N	-2	0	476.390	0.151	40	0		JCABRL
O=S(=O)([O-])OCCOc1ccc(S(=O)(=O)c2ccc(OCCOS(=O)(=O)[O-])cc2)cc1	ZINC000004429427	527261146	/nfs/dbraw/zinc/26/11/46/527261146.db2.gz	QCCAPZIEQFSNJP-UHFFFAOYSA-N	-2	0	498.509	0.916	40	0		JCABRL
Nc1nc2ncc(CCCNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c(=O)[nH]1	ZINC000004826295	554482607	/nfs/dbraw/zinc/48/26/07/554482607.db2.gz	LMPIPZMUJJNMSV-AWEZNQCLSA-N	-2	0	469.458	0.388	40	0		JCABRL
COc1cc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])ccc1N(C)Cc1cnc2nc(N)nc(N)c2n1	ZINC000005120777	522135190	/nfs/dbraw/zinc/13/51/90/522135190.db2.gz	XEBAVCRVAZGBDT-LBPRGKRZSA-N	-2	0	484.473	0.277	40	0		JCABRL
C[C@H](Nc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)c1cnc2nc(N)[nH]c(=O)c2n1	ZINC000008214365	554564060	/nfs/dbraw/zinc/56/40/60/554564060.db2.gz	VNZCGWSZJOIBAK-CABZTGNLSA-N	-2	0	455.431	0.516	40	0		JCABRL
CN(Cc1cnc2nc(N)[nH]c(=O)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000008214609	194437196	/nfs/dbraw/zinc/43/71/96/194437196.db2.gz	HLIXOCXUWGDBNP-ZDUSSCGKSA-N	-2	0	455.431	0.392	40	0	in-vitro	JCABRL
Nc1nc(=O)c2c([nH]1)NC[C@@H](CCNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2	ZINC000008618631	527560026	/nfs/dbraw/zinc/56/00/26/527560026.db2.gz	SVEJTXIHPDUQLZ-OLZOCXBDSA-N	-2	0	459.463	0.108	40	0		JCABRL
Nc1nc(=O)c2c([nH]1)NC[C@@H](CCNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)N2	ZINC000008618632	562948302	/nfs/dbraw/zinc/94/83/02/562948302.db2.gz	SVEJTXIHPDUQLZ-CHWSQXEVSA-N	-2	0	459.463	0.520	40	0		JCABRL
Nc1nc2ncc(CCNc3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c(=O)[nH]1	ZINC000008626489	527558635	/nfs/dbraw/zinc/55/86/35/527558635.db2.gz	QXARTGUOGAZGKO-CYBMUJFWSA-N	-2	0	455.431	0.410	40	0		JCABRL
Nc1nc(=O)c2c([nH]1)NC[C@H](CCNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2	ZINC000008627114	562948360	/nfs/dbraw/zinc/94/83/60/562948360.db2.gz	SVEJTXIHPDUQLZ-STQMWFEESA-N	-2	0	459.463	0.108	40	0		JCABRL
Nc1nc(=O)c2c([nH]1)NC[C@H](CCNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)N2	ZINC000008627115	562948348	/nfs/dbraw/zinc/94/83/48/562948348.db2.gz	SVEJTXIHPDUQLZ-QWHCGFSZSA-N	-2	0	459.463	0.520	40	0		JCABRL
CN(CCc1cnc2nc(N)[nH]c(=O)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000008627721	522982700	/nfs/dbraw/zinc/98/27/00/522982700.db2.gz	GHIFQQFFGOJGLE-AWEZNQCLSA-N	-2	0	469.458	0.434	40	0		JCABRL
CN(CCc1cnc2nc(N)[nH]c(=O)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000008627722	522980888	/nfs/dbraw/zinc/98/08/88/522980888.db2.gz	GHIFQQFFGOJGLE-CQSZACIVSA-N	-2	0	469.458	0.434	40	0		JCABRL
CN1c2c(=O)nc(N)[nH]c2NC[C@@H]1CCNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000008628600	524032074	/nfs/dbraw/zinc/03/20/74/524032074.db2.gz	KCPBTDJBDDCNQE-KBPBESRZSA-N	-2	0	473.490	0.132	40	0	in-man	JCABRL
CN1c2c(=O)nc(N)[nH]c2NC[C@H]1CCNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000008628601	194472415	/nfs/dbraw/zinc/47/24/15/194472415.db2.gz	KCPBTDJBDDCNQE-KGLIPLIRSA-N	-2	0	473.490	0.132	40	0	in-man	JCABRL
CN(Cc1cnc2nc(N)nc(N)c2n1)c1c(F)cc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1F	ZINC000008628635	523501788	/nfs/dbraw/zinc/50/17/88/523501788.db2.gz	WLGUDGOIFDAKHG-GFCCVEGCSA-N	-2	0	490.427	0.547	40	0		JCABRL
Nc1nc(=O)c2c([nH]1)NC[C@H]1CCN(c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)CN21	ZINC000008628703	527557843	/nfs/dbraw/zinc/55/78/43/527557843.db2.gz	ZAOSWIFZTRBHJY-KGLIPLIRSA-N	-2	0	471.474	0.281	40	0		JCABRL
Nc1nc(=O)c2c([nH]1)NC[C@H]1CCN(c3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)CN21	ZINC000008628704	527558181	/nfs/dbraw/zinc/55/81/81/527558181.db2.gz	ZAOSWIFZTRBHJY-ZIAGYGMSSA-N	-2	0	471.474	0.281	40	0		JCABRL
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])c(Cl)c1	ZINC000008628726	523502073	/nfs/dbraw/zinc/50/20/73/523502073.db2.gz	HEIKUPBGYGRQAK-CYBMUJFWSA-N	-2	0	488.892	0.922	40	0		JCABRL
CNc1nc(N)nc(N)c1N1CCN(c2ccc(C(=O)N[C@H](CCCC(=O)[O-])C(=O)[O-])cc2)CC1	ZINC000008652795	522686624	/nfs/dbraw/zinc/68/66/24/522686624.db2.gz	COOLTQKJFAQLAT-OAHLLOKOSA-N	-2	0	486.533	0.447	40	0		JCABRL
Nc1nc(=O)c2c([nH]1)NC[C@@H](CCNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O	ZINC000008655681	527558356	/nfs/dbraw/zinc/55/83/56/527558356.db2.gz	GOPPVQOEWUBPLM-KGLIPLIRSA-N	-2	0	487.473	0.071	40	0		JCABRL
Nc1nc(=O)c2c([nH]1)NC[C@H](CCNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O	ZINC000008655685	527558486	/nfs/dbraw/zinc/55/84/86/527558486.db2.gz	GOPPVQOEWUBPLM-UONOGXRCSA-N	-2	0	487.473	0.071	40	0		JCABRL
Nc1nc(=O)c2c([nH]1)NC[C@@H](CCNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O	ZINC000008667682	569592860	/nfs/dbraw/zinc/59/28/60/569592860.db2.gz	GOPPVQOEWUBPLM-ZIAGYGMSSA-N	-2	0	487.473	0.071	40	0		JCABRL
CC(=O)Nc1ccc(S(=O)(=O)[N-][N-]S(=O)(=O)c2ccc(NC(C)=O)c(C(=O)[O-])c2)cc1	ZINC000008894054	554783248	/nfs/dbraw/zinc/78/32/48/554783248.db2.gz	QCHQCKMPPJVSTP-UHFFFAOYSA-N	-3	0	470.485	0.473	40	0		JCABRL
CC(=O)Nc1ccc(S(=O)(=O)[N-][N-]S(=O)(=O)c2cccc(C(=O)[O-])c2)cc1C(=O)[O-]	ZINC000008894114	554783164	/nfs/dbraw/zinc/78/31/64/554783164.db2.gz	AXJSIGJNUXIANO-UHFFFAOYSA-N	-4	0	457.442	0.213	40	0		JCABRL
COc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(I)c1OCC(=O)[O-]	ZINC000009259792	521953017	/nfs/dbraw/zinc/95/30/17/521953017.db2.gz	FDYXXRXSMBUVGM-YCRREMRBSA-N	-2	0	476.179	0.741	40	0		JCABRL
Cc1ccc(S(=O)(=O)NCCNS(=O)(=O)c2ccc(C)c(C(=O)[O-])c2)cc1C(=O)[O-]	ZINC000013093547	556286474	/nfs/dbraw/zinc/28/64/74/556286474.db2.gz	CXXTWRWKJKCMMC-UHFFFAOYSA-N	-2	0	456.498	0.957	40	0		JCABRL
Cc1ccc(S(=O)(=O)[N-]C(=O)NCCN(CCO)C(=O)[N-]S(=O)(=O)c2ccc(C)cc2)cc1	ZINC000016310184	525560802	/nfs/dbraw/zinc/56/08/02/525560802.db2.gz	NNPRUUVJAMOXAO-UHFFFAOYSA-N	-2	0	498.583	0.684	40	0		JCABRL
O=C([O-])c1ccc2c(c1)S(=O)(=O)N(CCN1C(=O)c3ccc(C(=O)[O-])cc3S1(=O)=O)C2=O	ZINC000016431082	526386113	/nfs/dbraw/zinc/38/61/13/526386113.db2.gz	KYYKGEMTZCZDNT-UHFFFAOYSA-N	-2	0	480.432	0.072	40	0		JCABRL
COc1cc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])ccc1N(C)Cc1cnc2nc(N)nc(N)c2n1	ZINC000016976849	522142342	/nfs/dbraw/zinc/14/23/42/522142342.db2.gz	XEBAVCRVAZGBDT-GFCCVEGCSA-N	-2	0	484.473	0.277	40	0		JCABRL
Nc1nc(N)c2nc(CN3CCCc4cc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])ccc43)cnc2n1	ZINC000016979358	527555374	/nfs/dbraw/zinc/55/53/74/527555374.db2.gz	NUNPHTLBUCVWRT-CQSZACIVSA-N	-2	0	480.485	0.585	40	0		JCABRL
NS(=O)(=O)c1cc2c(cc1Cl)[N-]C(C(=O)c1cc(=O)c3ccc([O-])cc3o1)=NS2(=O)=O	ZINC000017214458	556242156	/nfs/dbraw/zinc/24/21/56/556242156.db2.gz	VCVUTWKXXUOCDR-UHFFFAOYSA-N	-2	0	483.867	0.637	40	0		JCABRL
Nc1nc2ncc(CCCNc3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c(=O)[nH]1	ZINC000017380277	556260457	/nfs/dbraw/zinc/26/04/57/556260457.db2.gz	LMPIPZMUJJNMSV-CQSZACIVSA-N	-2	0	469.458	0.388	40	0		JCABRL
O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)NCCc1ccccc1)CC(=O)NCCc1ccccc1	ZINC000023468943	527606677	/nfs/dbraw/zinc/60/66/77/527606677.db2.gz	BWUGQBFVCCZGLW-UHFFFAOYSA-N	-2	0	498.580	0.477	40	0		JCABRL
CNc1nc(N)nc(N)c1N1CCN(c2ccc(C(=O)N[C@@H](CCCC(=O)[O-])C(=O)[O-])cc2)CC1	ZINC000031794957	556404787	/nfs/dbraw/zinc/40/47/87/556404787.db2.gz	COOLTQKJFAQLAT-HNNXBMFYSA-N	-2	0	486.533	0.447	40	0		JCABRL
C[P@@](=O)([O-])O[P@](C)(=O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@@H]1O	ZINC000071404913	569697067	/nfs/dbraw/zinc/69/70/67/569697067.db2.gz	IAMWMAXSHPCSCW-XNJCGIKESA-N	-2	0	463.213	0.262	40	0		JCABRL
C[P@@](=O)([O-])O[P@@](C)(=O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@@H]1O	ZINC000071404916	569697091	/nfs/dbraw/zinc/69/70/91/569697091.db2.gz	IAMWMAXSHPCSCW-WNCGCLHPSA-N	-2	0	463.213	0.262	40	0		JCABRL
COc1ccc(S(=O)(=O)NCCNS(=O)(=O)c2ccc(OC)c(C(=O)[O-])c2)cc1C(=O)[O-]	ZINC000226857176	570039067	/nfs/dbraw/zinc/03/90/67/570039067.db2.gz	VGOPQOXCNGDSBH-UHFFFAOYSA-N	-2	0	488.496	0.357	40	0		JCABRL
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)NCCNS(=O)(=O)c1cc(C(=O)[O-])ccc1C	ZINC000226857813	570039084	/nfs/dbraw/zinc/03/90/84/570039084.db2.gz	IUPIFTWJHMFCEV-UHFFFAOYSA-N	-2	0	456.498	0.957	40	0		JCABRL
O=C([O-])c1cccc(C(=O)N2CC3(C2)CN(C(=O)c2cccc(C(=O)[O-])c2)C[C@@H]2C[C@@H](O)CN23)c1	ZINC000514290145	560030015	/nfs/dbraw/zinc/03/00/15/560030015.db2.gz	UNCAGEYEQYSPOY-VQTJNVASSA-N	-2	0	479.489	0.869	40	0	biogenic,in-vitro	JCABRL
O=C([O-])c1cccc(C(=O)N2CC3(C2)CN(C(=O)c2cccc(C(=O)[O-])c2)C[C@H]2C[C@@H](O)CN23)c1	ZINC000514290148	560030235	/nfs/dbraw/zinc/03/02/35/560030235.db2.gz	UNCAGEYEQYSPOY-WOJBJXKFSA-N	-2	0	479.489	0.869	40	0	biogenic,in-vitro	JCABRL