smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C(CCCc1ccccn1)[N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000179572363	644464677	/nfs/dbraw/zinc/46/46/77/644464677.db2.gz	BZWVASGWWHOQPU-UHFFFAOYSA-N	-1	0	383.813	2.471	10	5		GEBERM
O=C([O-])[C@H](CCC(=O)Nc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O	ZINC000005379156	203825706	/nfs/dbraw/zinc/82/57/06/203825706.db2.gz	YQMYCLQUUAANHT-HNNXBMFYSA-N	-1	0	397.343	2.063	10	5		GEBERM
Cc1c(I)cc([N+](=O)[O-])cc1C(=O)N(C)[C@H](C)C(=O)[O-]	ZINC000263561440	532629568	/nfs/dbraw/zinc/62/95/68/532629568.db2.gz	CAVKGBUDFJUDTE-SSDOTTSWSA-N	-1	0	392.149	2.053	10	5		GEBERM
O=C([O-])[C@@H]1CN(c2ncc(Br)cc2[N+](=O)[O-])C[C@H]1C(F)(F)F	ZINC000263565298	532630399	/nfs/dbraw/zinc/63/03/99/532630399.db2.gz	VNNXCWGXIHRIAS-RNFRBKRXSA-N	-1	0	384.108	2.452	10	5		GEBERM
COC(=O)C1=C(C)N[C@@H](C)[C@@](CC(C)=O)(C(=O)[O-])[C@@H]1c1ccccc1[N+](=O)[O-]	ZINC000095935360	205505131	/nfs/dbraw/zinc/50/51/31/205505131.db2.gz	UGNHTPPAPJQFOA-JOKNJTHLSA-N	-1	0	390.392	2.167	10	5		GEBERM
O=C([O-])[C@@H]1CCCN1Cc1cc(I)cc([N+](=O)[O-])c1	ZINC000263396418	645664004	/nfs/dbraw/zinc/66/40/04/645664004.db2.gz	GUOOFPVXQCLMHD-NSHDSACASA-N	-1	0	376.150	2.248	10	5		GEBERM
C[C@@H]([N-]S(=O)(=O)c1c(Cl)cccc1[N+](=O)[O-])c1nnc2n1CCCC2	ZINC000121773266	532046835	/nfs/dbraw/zinc/04/68/35/532046835.db2.gz	KJWKKZHWGGEXDQ-SECBINFHSA-N	-1	0	385.833	2.216	10	5		GEBERM
O=C([O-])[C@@H]1CN(C(=O)CSc2ccc([N+](=O)[O-])cc2)C[C@H]1C(F)(F)F	ZINC000262220421	532588750	/nfs/dbraw/zinc/58/87/50/532588750.db2.gz	JMKJJOLCEDBEAB-GHMZBOCLSA-N	-1	0	378.328	2.408	10	5		GEBERM
COCCOC(=O)c1ccc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000005729289	204149224	/nfs/dbraw/zinc/14/92/24/204149224.db2.gz	OJTIFASBBUFWFF-UHFFFAOYSA-N	-1	0	380.378	2.199	10	5		GEBERM
CCC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1I)C(=O)[O-]	ZINC000237011721	532502434	/nfs/dbraw/zinc/50/24/34/532502434.db2.gz	XXLVBXWSVXEMSN-JTQLQIEISA-N	-1	0	392.149	2.183	10	5		GEBERM
C[C@@H](C(=O)Nc1ccccc1[N+](=O)[O-])n1nc(C(=O)[O-])c2ccccc2c1=O	ZINC000007007221	204230218	/nfs/dbraw/zinc/23/02/18/204230218.db2.gz	ODZHWWQRUMSHPB-JTQLQIEISA-N	-1	0	382.332	2.203	10	5		GEBERM
COc1ccc(C=Cc2nc3[n-]cnn3c(=O)c2[N+](=O)[O-])cc1Br	ZINC000100134360	208372198	/nfs/dbraw/zinc/37/21/98/208372198.db2.gz	BKUUNIFPQJRMFV-DUXPYHPUSA-N	-1	0	392.169	2.267	10	5		GEBERM
CCc1nc2n(n1)CCC[C@H]2[N-]S(=O)(=O)c1c(Cl)cccc1[N+](=O)[O-]	ZINC000157048325	644127856	/nfs/dbraw/zinc/12/78/56/644127856.db2.gz	GCNJPYLSEALSIQ-SNVBAGLBSA-N	-1	0	385.833	2.216	10	5		GEBERM
C[C@H](NS(=O)(=O)c1cc(Cl)ccc1[N+](=O)[O-])c1nnc2n1CCCC2	ZINC000121790641	643640593	/nfs/dbraw/zinc/64/05/93/643640593.db2.gz	RVHKZPINNBXAEH-VIFPVBQESA-N	-1	0	385.833	2.216	10	5		GEBERM
CCC[C@H](NC(=O)c1cc([N+](=O)[O-])ccc1I)C(=O)[O-]	ZINC000225893979	645389258	/nfs/dbraw/zinc/38/92/58/645389258.db2.gz	ITQIPPVHLHQLJL-JTQLQIEISA-N	-1	0	392.149	2.183	10	5		GEBERM
C[C@@H]1CN(c2ccc(I)cc2[N+](=O)[O-])C[C@H]1C(=O)[O-]	ZINC000235358595	645409112	/nfs/dbraw/zinc/40/91/12/645409112.db2.gz	IAYMXEIHEKMLMC-VXNVDRBHSA-N	-1	0	376.150	2.356	10	5		GEBERM
CC(C)(C)OC(=O)N1CC[C@H](S(=O)(=O)c2nc3ccc([N+](=O)[O-])cc3[n-]2)C1	ZINC000095083164	208152814	/nfs/dbraw/zinc/15/28/14/208152814.db2.gz	VXFNCZFCLLCMAM-NSHDSACASA-N	-1	0	396.425	2.254	10	5		GEBERM
COC(=O)C1=C(C)N[C@H](C)[C@](CC(C)=O)(C(=O)[O-])[C@@H]1c1ccccc1[N+](=O)[O-]	ZINC000095935361	208238940	/nfs/dbraw/zinc/23/89/40/208238940.db2.gz	UGNHTPPAPJQFOA-FXHACXQTSA-N	-1	0	390.392	2.167	10	5		GEBERM
O=c1c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[n-]c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-]	ZINC000100171382	208373608	/nfs/dbraw/zinc/37/36/08/208373608.db2.gz	IWAAXWFVRXGJLD-UHFFFAOYSA-N	-1	0	375.209	2.314	10	5		GEBERM
CC(C)(C)OC(=O)N1CC[C@@H](S(=O)(=O)c2nc3ccc([N+](=O)[O-])cc3[n-]2)C1	ZINC000095083381	211218897	/nfs/dbraw/zinc/21/88/97/211218897.db2.gz	VXFNCZFCLLCMAM-LLVKDONJSA-N	-1	0	396.425	2.254	10	5		GEBERM
CCc1nc2n(n1)CCC[C@@H]2[N-]S(=O)(=O)c1c(Cl)cccc1[N+](=O)[O-]	ZINC000157048173	644127920	/nfs/dbraw/zinc/12/79/20/644127920.db2.gz	GCNJPYLSEALSIQ-JTQLQIEISA-N	-1	0	385.833	2.216	10	5		GEBERM
O=C([O-])[C@@H](CCC(=O)Nc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O	ZINC000005379160	209231706	/nfs/dbraw/zinc/23/17/06/209231706.db2.gz	YQMYCLQUUAANHT-OAHLLOKOSA-N	-1	0	397.343	2.063	10	5		GEBERM
Cc1cc(NC(=O)Cn2nc(C(=O)[O-])c3ccccc3c2=O)c([N+](=O)[O-])cc1C	ZINC000005754004	570999938	/nfs/dbraw/zinc/99/99/38/570999938.db2.gz	WRXCSEZJBZUHHH-UHFFFAOYSA-N	-1	0	396.359	2.258	10	5		GEBERM
CCC[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1I)C(=O)[O-]	ZINC000236885255	532500395	/nfs/dbraw/zinc/50/03/95/532500395.db2.gz	XXLVBXWSVXEMSN-SNVBAGLBSA-N	-1	0	392.149	2.183	10	5		GEBERM
COc1cc(COC(=O)N[C@H](CCSC)C(=O)[O-])c([N+](=O)[O-])cc1OC	ZINC000090557143	209237029	/nfs/dbraw/zinc/23/70/29/209237029.db2.gz	SJXTYYOZKAQPEN-SNVBAGLBSA-N	-1	0	388.398	2.045	10	5		GEBERM
O=C([O-])[C@@H]1CN(c2ncc([N+](=O)[O-])cc2Br)C[C@H]1C(F)(F)F	ZINC000263547484	645668616	/nfs/dbraw/zinc/66/86/16/645668616.db2.gz	IBUJQFAGBNUHKM-RNFRBKRXSA-N	-1	0	384.108	2.452	10	5		GEBERM
C[C@@H](NS(=O)(=O)c1cc(Cl)ccc1[N+](=O)[O-])c1nnc2n1CCCC2	ZINC000121790800	643640401	/nfs/dbraw/zinc/64/04/01/643640401.db2.gz	RVHKZPINNBXAEH-SECBINFHSA-N	-1	0	385.833	2.216	10	5		GEBERM
O=C([O-])[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl	ZINC000035686099	209192465	/nfs/dbraw/zinc/19/24/65/209192465.db2.gz	YSDHIUYBCUUCCL-CYBMUJFWSA-N	-1	0	384.797	2.222	10	5		GEBERM
C[C@H](C(=O)Nc1ccccc1[N+](=O)[O-])n1nc(C(=O)[O-])c2ccccc2c1=O	ZINC000007007223	570739326	/nfs/dbraw/zinc/73/93/26/570739326.db2.gz	ODZHWWQRUMSHPB-SNVBAGLBSA-N	-1	0	382.332	2.203	10	5		GEBERM
CCC[C@H](NS(=O)(=O)c1cc(Br)c(F)cc1[N+](=O)[O-])C(=O)[O-]	ZINC000263480713	645665963	/nfs/dbraw/zinc/66/59/63/645665963.db2.gz	KTRGLNUTKMXWKW-QMMMGPOBSA-N	-1	0	399.194	2.028	10	5		GEBERM
O=C([O-])[C@@H]1CN(c2c(Br)cncc2[N+](=O)[O-])C[C@H]1C(F)(F)F	ZINC000263559768	532630061	/nfs/dbraw/zinc/63/00/61/532630061.db2.gz	QOVZQLCBBZQQOK-PHDIDXHHSA-N	-1	0	384.108	2.452	10	5		GEBERM
CC(C)(C)OC(=O)N1CCN(c2nc3cc([N+](=O)[O-])ccc3o2)[C@H](C(=O)[O-])C1	ZINC000095086910	222329937	/nfs/dbraw/zinc/32/99/37/222329937.db2.gz	VUCQUHBBNXIEKK-LBPRGKRZSA-N	-1	0	392.368	2.246	10	5		GEBERM
Cc1nc(CC(=O)[N-]S(=O)(=O)c2c(Cl)cccc2[N+](=O)[O-])cs1	ZINC000194170822	645315466	/nfs/dbraw/zinc/31/54/66/645315466.db2.gz	NVYXOZTUZOGVIG-UHFFFAOYSA-N	-1	0	375.815	2.061	10	5		GEBERM
CCC[C@@H](NC(=O)c1cc([N+](=O)[O-])ccc1I)C(=O)[O-]	ZINC000225893959	645389115	/nfs/dbraw/zinc/38/91/15/645389115.db2.gz	ITQIPPVHLHQLJL-SNVBAGLBSA-N	-1	0	392.149	2.183	10	5		GEBERM
CCC[C@@H](NS(=O)(=O)c1cc(Br)c(F)cc1[N+](=O)[O-])C(=O)[O-]	ZINC000263480712	645666206	/nfs/dbraw/zinc/66/62/06/645666206.db2.gz	KTRGLNUTKMXWKW-MRVPVSSYSA-N	-1	0	399.194	2.028	10	5		GEBERM
C[C@H]([N-]S(=O)(=O)c1c(Cl)cccc1[N+](=O)[O-])c1nnc2n1CCCC2	ZINC000121773107	532047052	/nfs/dbraw/zinc/04/70/52/532047052.db2.gz	KJWKKZHWGGEXDQ-VIFPVBQESA-N	-1	0	385.833	2.216	10	5		GEBERM
O=C(Cc1ccccc1Br)[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000171562982	644327400	/nfs/dbraw/zinc/32/74/00/644327400.db2.gz	PQEIEIOJPYOEEX-UHFFFAOYSA-N	-1	0	399.222	2.405	10	5		GEBERM
Cc1c(I)cc([N+](=O)[O-])cc1C(=O)N(C)[C@@H](C)C(=O)[O-]	ZINC000263561441	532630363	/nfs/dbraw/zinc/63/03/63/532630363.db2.gz	CAVKGBUDFJUDTE-ZETCQYMHSA-N	-1	0	392.149	2.053	10	5		GEBERM
O=C([O-])[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000035686069	212119583	/nfs/dbraw/zinc/11/95/83/212119583.db2.gz	SSWZIMBYMGTBCU-CYBMUJFWSA-N	-1	0	384.797	2.222	10	5		GEBERM
COC(=O)C1=C(C)N[C@@H](C)[C@](CC(C)=O)(C(=O)[O-])[C@@H]1c1ccccc1[N+](=O)[O-]	ZINC000095935362	222361280	/nfs/dbraw/zinc/36/12/80/222361280.db2.gz	UGNHTPPAPJQFOA-MOFZMDFASA-N	-1	0	390.392	2.167	10	5		GEBERM