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)/C(=C/c2cc([N+](=O)[O-])cc(OC)c2[O-])C(=O)[N-]C1=S	ZINC000004690314	518308223	/nfs/dbraw/zinc/30/82/23/518308223.db2.gz	LQMMJMSICKBWOF-UXBLZVDNSA-N	-2	3	363.351	1.122	50	30		FDEAHL
C=CCN1C(=O)/C(=C/c2cc(Cl)c([O-])c(OC)c2)C(=O)[N-]C1=S	ZINC000001200909	518229567	/nfs/dbraw/zinc/22/95/67/518229567.db2.gz	YOKXELRIGMPSIG-WEVVVXLNSA-N	-2	3	352.799	1.867	50	30		FDEAHL
C/C(=N\c1ncn(Cc2ccc(F)cc2)n1)c1c([O-])[n-]c(=O)sc1=O	ZINC000095101215	525028092	/nfs/dbraw/zinc/02/80/92/525028092.db2.gz	FTOJXTNUQAZGBG-QGMBQPNBSA-N	-2	3	361.358	1.422	50	30		FDEAHL
COc1cc(C=Nn2c(=O)c(C)n[n-]c2=S)cc(Br)c1[O-]	ZINC000008228479	518463419	/nfs/dbraw/zinc/46/34/19/518463419.db2.gz	NPDCGZUXSNDHNC-LHHJGKSTSA-N	-2	3	371.216	1.968	50	30		FDEAHL
C/C(=N\[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1)c1c([O-])cc(C)oc1=O	ZINC000102336757	525283516	/nfs/dbraw/zinc/28/35/16/525283516.db2.gz	YOLXDPLZWVVIOG-OQLLNIDSSA-N	-2	3	367.339	1.265	50	30		FDEAHL
N#Cc1ccc(C[C@@H]([N-]S(=O)(=O)c2ccc(F)cc2F)C(=O)[O-])cc1	ZINC000005944810	207124351	/nfs/dbraw/zinc/12/43/51/207124351.db2.gz	GXDWJUSBRBKYOO-CQSZACIVSA-N	-2	3	366.345	1.811	50	30		FDEAHL
Nc1c(-c2nncn2-c2ccccc2)c([O-])cn1-c1cccc(C(=O)[O-])c1	ZINC000010037808	207293633	/nfs/dbraw/zinc/29/36/33/207293633.db2.gz	POQKSLXVMSXOMA-UHFFFAOYSA-N	-2	3	361.361	1.682	50	30		FDEAHL
Cc1cc(S(=O)(=O)[N-]/N=C/c2ccc(C(=O)[O-])cc2)ccc1[N+](=O)[O-]	ZINC000220979829	537495622	/nfs/dbraw/zinc/49/56/22/537495622.db2.gz	IPIOWBDRMBRTTA-CXUHLZMHSA-N	-2	3	363.351	1.914	50	30		FDEAHL
C/C(=N\c1ncn(Cc2ccccc2F)n1)c1c([O-])[n-]c(=O)sc1=O	ZINC000095101214	209020678	/nfs/dbraw/zinc/02/06/78/209020678.db2.gz	AWJYRAKQQGTKAD-QGMBQPNBSA-N	-2	3	361.358	1.422	50	30		FDEAHL
C/C(=N\c1ncn(Cc2cccc(C)c2)n1)c1c([O-])[n-]c(=O)sc1=O	ZINC000095101217	518473304	/nfs/dbraw/zinc/47/33/04/518473304.db2.gz	SAPCOQUNSHVUOZ-VCHYOVAHSA-N	-2	3	357.395	1.591	50	30		FDEAHL
COc1cc(Br)cc(/C=N/Nc2nc(=O)c(C)n[n-]2)c1[O-]	ZINC000007809864	518437782	/nfs/dbraw/zinc/43/77/82/518437782.db2.gz	DZCVZYYLHSXZBD-LHHJGKSTSA-N	-2	3	354.164	1.396	50	30		FDEAHL
N#CCCN1CCN([C@@H](C(=O)[O-])c2cn(CC(=O)[O-])c3ccccc23)CC1	ZINC000036358721	519619936	/nfs/dbraw/zinc/61/99/36/519619936.db2.gz	ORIRKHODBVRDSW-GOSISDBHSA-N	-2	3	370.409	1.383	50	30		FDEAHL
[O-]c1c(Br)cc(Br)cc1CN=Nc1nn[n-]n1	ZINC000101898414	222287395	/nfs/dbraw/zinc/28/73/95/222287395.db2.gz	FXNAZQUHZWNLPM-JYOAFUTRSA-N	-2	3	361.985	1.876	50	30		FDEAHL
C[C@]1(c2ccc([N-]S(=O)(=O)c3ccc(C#N)cc3)cc2)NC(=O)[N-]C1=O	ZINC000032818937	519543452	/nfs/dbraw/zinc/54/34/52/519543452.db2.gz	SWNBGXDKBKOSGR-QGZVFWFLSA-N	-2	3	370.390	1.414	50	30		FDEAHL
O=C([O-])c1ccc([C@@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)CCC3)cc1	ZINC000004948944	518321632	/nfs/dbraw/zinc/32/16/32/518321632.db2.gz	ZNWQSRVWWIWIHO-LBPRGKRZSA-N	-2	3	353.334	1.326	50	30		FDEAHL
Cn1cc([C@H](C(=O)[O-])N2CCN(CCC#N)CC2)c2cc(C(=O)[O-])ccc21	ZINC000036358318	519620248	/nfs/dbraw/zinc/62/02/48/519620248.db2.gz	CZCUUGSERIPKKY-QGZVFWFLSA-N	-2	3	370.409	1.533	50	30		FDEAHL
O=C([O-])c1cc(Br)ccc1N=Nc1c([O-])[nH]c(=S)[n-]c1=O	ZINC000016996459	220200912	/nfs/dbraw/zinc/20/09/12/220200912.db2.gz	CFEQTIWNFYFQHI-UHFFFAOYSA-N	-3	3	371.172	1.286	50	30		FDEAHL
CCOC(=O)c1[n-]cnc1[N-]N=C(C#N)C(=O)Nc1ccc(OC)cc1	ZINC000005799562	518354935	/nfs/dbraw/zinc/35/49/35/518354935.db2.gz	UJBPTHIFKWVFEK-MTJSOVHGSA-N	-2	3	356.342	1.525	50	30		FDEAHL
C/C(=N\c1c(C)n(C)n(-c2ccccc2)c1=O)c1c([O-])[n-]c(=O)sc1=O	ZINC000225331743	518472214	/nfs/dbraw/zinc/47/22/14/518472214.db2.gz	LSLWRCLVHXRVJP-GIJQJNRQSA-N	-2	3	372.406	1.441	50	30		FDEAHL
O=C([O-])c1ccccc1[C@H]1c2c(=O)[n-]c(=O)[nH]c2NC2=C1C(=O)CCC2	ZINC000018199436	220228029	/nfs/dbraw/zinc/22/80/29/220228029.db2.gz	OCJLHHHYCBLPAQ-GFCCVEGCSA-N	-2	3	353.334	1.326	50	30		FDEAHL
N#Cc1ccc(C[C@H]([N-]S(=O)(=O)c2ccc(F)cc2F)C(=O)[O-])cc1	ZINC000002576528	518243565	/nfs/dbraw/zinc/24/35/65/518243565.db2.gz	GXDWJUSBRBKYOO-AWEZNQCLSA-N	-2	3	366.345	1.811	50	30		FDEAHL
C[C@@]1(c2ccc([N-]S(=O)(=O)c3ccc(C#N)cc3)cc2)NC(=O)[N-]C1=O	ZINC000032818936	519543420	/nfs/dbraw/zinc/54/34/20/519543420.db2.gz	SWNBGXDKBKOSGR-KRWDZBQOSA-N	-2	3	370.390	1.414	50	30		FDEAHL
Cn1cc([C@H](C(=O)[O-])N2CCN(CCC#N)CC2)c2ccc(C(=O)[O-])cc21	ZINC000036365345	205013290	/nfs/dbraw/zinc/01/32/90/205013290.db2.gz	ONECCGBTIMXEGL-QGZVFWFLSA-N	-2	3	370.409	1.533	50	30		FDEAHL
Cc1ccccc1S(=O)(=O)[N-]C(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C	ZINC000042242425	205093810	/nfs/dbraw/zinc/09/38/10/205093810.db2.gz	XHYKAORRLIXDDT-UHFFFAOYSA-N	-2	3	373.434	1.610	50	30		FDEAHL
C=CCN1C(=O)/C(=C\c2cc(Cl)c([O-])c(OC)c2)C(=O)[N-]C1=S	ZINC000015012418	518704353	/nfs/dbraw/zinc/70/43/53/518704353.db2.gz	YOKXELRIGMPSIG-UITAMQMPSA-N	-2	3	352.799	1.867	50	30		FDEAHL
COc1ccc(N=Cc2c([O-])c3ccccc3oc2=O)cc1-c1nnn[n-]1	ZINC000824742802	923203103	/nfs/dbraw/zinc/20/31/03/923203103.db2.gz	XKMKDMOGAILRCD-UKTHLTGXSA-N	-2	3	363.333	1.973	50	30		FDEAHL
COc1ccc(N=Cc2c([O-])c3ccccc3oc2=O)cc1-c1nn[n-]n1	ZINC000824742802	923203113	/nfs/dbraw/zinc/20/31/13/923203113.db2.gz	XKMKDMOGAILRCD-UKTHLTGXSA-N	-2	3	363.333	1.973	50	30		FDEAHL
CCOC(=O)c1[n-]cnc1[N-]N=C(C#N)C(=O)Nc1ccc(OCC)cc1	ZINC000005799634	518355848	/nfs/dbraw/zinc/35/58/48/518355848.db2.gz	NZTPEEOMQTZWMH-XKZIYDEJSA-N	-2	3	370.369	1.915	50	30		FDEAHL
O=C([O-])c1ccccc1[C@@H]1c2c(=O)[n-]c(=O)[nH]c2NC2=C1C(=O)CCC2	ZINC000018199438	518796288	/nfs/dbraw/zinc/79/62/88/518796288.db2.gz	OCJLHHHYCBLPAQ-LBPRGKRZSA-N	-2	3	353.334	1.326	50	30		FDEAHL
O=C(C[C@@H]1N=C(NN=Cc2ccccc2[O-])N=C1[O-])Nc1ccccc1	ZINC000071281812	522107802	/nfs/dbraw/zinc/10/78/02/522107802.db2.gz	SFQGXLNWEUXHCH-YRIIZNAFSA-N	-2	3	351.366	1.199	50	30		FDEAHL
CCOC(=O)c1[n-]cnc1[N-]N=C(C#N)C(=O)Nc1ccccc1OC	ZINC000004635224	518307469	/nfs/dbraw/zinc/30/74/69/518307469.db2.gz	JYMQEKJZWSLZMJ-SRZZPIQSSA-N	-2	3	356.342	1.525	50	30		FDEAHL
C/C(=N\c1ncn(Cc2ccccc2C)n1)c1c([O-])[n-]c(=O)sc1=O	ZINC000101406669	209225241	/nfs/dbraw/zinc/22/52/41/209225241.db2.gz	AYFVUPLKUZANRW-VCHYOVAHSA-N	-2	3	357.395	1.591	50	30		FDEAHL
O=C(Nc1nc(-c2n[n-]c(NC(=O)C(F)(F)F)n2)n[n-]1)C(F)(F)F	ZINC000018124909	518794547	/nfs/dbraw/zinc/79/45/47/518794547.db2.gz	KALZYKDROXSAEE-UHFFFAOYSA-N	-2	3	358.162	1.241	50	30		FDEAHL
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)[N-]S(=O)(=O)CC1CCC1	ZINC000165011292	525540071	/nfs/dbraw/zinc/54/00/71/525540071.db2.gz	XFKLIOUDNHMMBT-UHFFFAOYSA-N	-2	3	351.428	1.042	50	30		FDEAHL
C=CCN1C(=O)/C(=C/c2ccc([O-])c(Br)c2)C(=O)[N-]C1=S	ZINC000004724052	518308878	/nfs/dbraw/zinc/30/88/78/518308878.db2.gz	KBNOBRVRIIZJJF-RMKNXTFCSA-N	-2	3	367.224	1.967	50	30		FDEAHL
Cn1cc([C@@H](C(=O)[O-])N2CCN(CCC#N)CC2)c2ccc(C(=O)[O-])cc21	ZINC000036365344	208160127	/nfs/dbraw/zinc/16/01/27/208160127.db2.gz	ONECCGBTIMXEGL-KRWDZBQOSA-N	-2	3	370.409	1.533	50	30		FDEAHL
N#CCCN1CCN([C@H](C(=O)[O-])c2cn(CC(=O)[O-])c3ccccc23)CC1	ZINC000036358720	208157754	/nfs/dbraw/zinc/15/77/54/208157754.db2.gz	ORIRKHODBVRDSW-SFHVURJKSA-N	-2	3	370.409	1.383	50	30		FDEAHL
Cn1cc([C@@H](C(=O)[O-])N2CCN(CCC#N)CC2)c2cc(C(=O)[O-])ccc21	ZINC000036358317	208156936	/nfs/dbraw/zinc/15/69/36/208156936.db2.gz	CZCUUGSERIPKKY-KRWDZBQOSA-N	-2	3	370.409	1.533	50	30		FDEAHL
C=CCN1C(=O)C(=Cc2cc(OC)c([O-])c([N+](=O)[O-])c2)C(=O)[N-]C1=S	ZINC000015722539	670634561	/nfs/dbraw/zinc/63/45/61/670634561.db2.gz	DBZPCRFESPSQGG-UITAMQMPSA-N	-2	3	363.351	1.962	50	30		FDEAHL
C/C(=N\c1ncn(Cc2ccc(C)cc2)n1)c1c([O-])[n-]c(=O)sc1=O	ZINC000095101218	209021119	/nfs/dbraw/zinc/02/11/19/209021119.db2.gz	DBHMNDACYNWDAW-VCHYOVAHSA-N	-2	3	357.395	1.591	50	30		FDEAHL
O=C(C[C@H]1N=C(NN=Cc2ccccc2[O-])N=C1[O-])Nc1ccccc1	ZINC000071281810	221338217	/nfs/dbraw/zinc/33/82/17/221338217.db2.gz	SFQGXLNWEUXHCH-HIPSJFSSSA-N	-2	3	351.366	1.199	50	30		FDEAHL
COc1cc(/C=N\Nc2nc(=O)c(C)n[n-]2)cc(Br)c1[O-]	ZINC000031843529	519467327	/nfs/dbraw/zinc/46/73/27/519467327.db2.gz	BFQPQKBDPXVOSS-RZNTYIFUSA-N	-2	3	354.164	1.396	50	30		FDEAHL
CCOc1cc(/C=N/[O-])cc(I)c1OCC(=O)[O-]	ZINC000004902259	518317293	/nfs/dbraw/zinc/31/72/93/518317293.db2.gz	BIUBJQPHSOFJPD-WLRTZDKTSA-N	-2	3	365.123	1.961	50	30		FDEAHL
C=CCN1C(=O)/C(=C\c2ccc([O-])c(Br)c2)C(=O)[N-]C1=S	ZINC000015012420	210146017	/nfs/dbraw/zinc/14/60/17/210146017.db2.gz	KBNOBRVRIIZJJF-TWGQIWQCSA-N	-2	3	367.224	1.967	50	30		FDEAHL
O=C([O-])c1ccc([C@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)CCC3)cc1	ZINC000004948947	518322165	/nfs/dbraw/zinc/32/21/65/518322165.db2.gz	ZNWQSRVWWIWIHO-GFCCVEGCSA-N	-2	3	353.334	1.326	50	30		FDEAHL
C/C(=N\c1ncn(Cc2cccc(F)c2)n1)c1c([O-])[n-]c(=O)sc1=O	ZINC000036621257	518473285	/nfs/dbraw/zinc/47/32/85/518473285.db2.gz	KDTWDIDANMWOHF-QGMBQPNBSA-N	-2	3	361.358	1.422	50	30		FDEAHL
O=C(C[C@H]1N=C(NN=Cc2ccccc2[O-])N=C1[O-])Nc1ccccc1F	ZINC000071281419	221337917	/nfs/dbraw/zinc/33/79/17/221337917.db2.gz	RXXHRICWDHNFLH-DGURAOSJSA-N	-2	3	369.356	1.338	50	30		FDEAHL
C=CCN1C(=O)/C(=C/c2cc(Br)ccc2[O-])C(=O)[N-]C1=S	ZINC000004689285	518307599	/nfs/dbraw/zinc/30/75/99/518307599.db2.gz	ZXPGZFWKJVQOPX-JXMROGBWSA-N	-2	3	367.224	1.967	50	30		FDEAHL
COc1cc(C=NNc2nnc(C)c(=O)[n-]2)cc(Br)c1[O-]	ZINC000003903009	518281199	/nfs/dbraw/zinc/28/11/99/518281199.db2.gz	BFQPQKBDPXVOSS-LHHJGKSTSA-N	-2	3	354.164	1.396	50	30		FDEAHL
C=CCN1C(=O)[N-]C(=O)/C(=C/c2ccc([O-])c(Br)c2)C1=O	ZINC000004689495	518308905	/nfs/dbraw/zinc/30/89/05/518308905.db2.gz	YIPHRPGXJZCWBJ-TWGQIWQCSA-N	-2	3	351.156	1.803	50	30		FDEAHL
O=C(C[C@@H]1N=C(NN=Cc2ccccc2[O-])N=C1[O-])Nc1ccccc1F	ZINC000071281421	221338423	/nfs/dbraw/zinc/33/84/23/221338423.db2.gz	RXXHRICWDHNFLH-ANKPHQHTSA-N	-2	3	369.356	1.338	50	30		FDEAHL