smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H]([NH2+]CCc1ccc([N+](=O)[O-])cc1)c1cccc(Br)c1 ZINC000038012433 202084069 /nfs/dbraw/zinc/08/40/69/202084069.db2.gz KAQBRBIUBDEOAK-LBPRGKRZSA-N 1 0 349.228 4.251 10 5 EIBERO C[N@H+](Cc1cc([N+](=O)[O-])ccc1Br)C1CCCCC1 ZINC000675055912 564112045 /nfs/dbraw/zinc/11/20/45/564112045.db2.gz CWKWPNAXXSHMNH-UHFFFAOYSA-N 1 0 327.222 4.122 10 5 EIBERO CC(C)C[NH+](Cc1cc([N+](=O)[O-])ccc1Br)CC(C)C ZINC000675055924 564112041 /nfs/dbraw/zinc/11/20/41/564112041.db2.gz DJWKOHHTTNVGPI-UHFFFAOYSA-N 1 0 343.265 4.471 10 5 EIBERO C[N+](C)(CCc1c[nH]c2ccc(O)cc12)Cc1cccc(Cl)c1 ZINC000002021038 717093692 /nfs/dbraw/zinc/09/36/92/717093692.db2.gz OZMUPLPQTHKOFP-UHFFFAOYSA-O 1 0 329.851 4.346 10 5 EIBERO C[N+](C)(Cc1ccc(I)cc1)c1ccccc1 ZINC000146409442 717153685 /nfs/dbraw/zinc/15/36/85/717153685.db2.gz XZYMPVFYBNDGMA-UHFFFAOYSA-N 1 0 338.212 4.058 10 5 EIBERO C[NH+](C)CCC[N@+]1([O-])c2ccccc2CCc2ccc(Cl)cc21 ZINC000585671689 717184985 /nfs/dbraw/zinc/18/49/85/717184985.db2.gz BHADSYKOCUDHMY-QFIPXVFZSA-N 1 0 331.867 4.419 10 5 EIBERO CCC[NH2+][C@H](CCC)CCc1ccc([N+](=O)[O-])cc1Br ZINC000038001224 202079753 /nfs/dbraw/zinc/07/97/53/202079753.db2.gz MKTMOJDXFJVDJA-CYBMUJFWSA-N 1 0 343.265 4.458 10 5 EIBERO CCC[C@@H](CCc1ccc([N+](=O)[O-])cc1Br)[NH2+]CC ZINC000038001215 202079849 /nfs/dbraw/zinc/07/98/49/202079849.db2.gz XOWXHCLLTCFMCT-LBPRGKRZSA-N 1 0 329.238 4.068 10 5 EIBERO C[N+]1(C)CCC[C@H](OC(=O)N(c2ccccc2)c2ccccc2)C1 ZINC001088706463 717196517 /nfs/dbraw/zinc/19/65/17/717196517.db2.gz VMKULAFNSDERDU-IBGZPJMESA-N 1 0 325.432 4.200 10 5 EIBERO CCOC(=O)c1ccc2c(c1)N=C(C)[N@+]2(CC)Cc1c(C)noc1C ZINC000249706346 717165147 /nfs/dbraw/zinc/16/51/47/717165147.db2.gz OBEBRLIOWNRICW-QFIPXVFZSA-N 1 0 342.419 4.059 10 5 EIBERO COc1cccc2cc([C@@H](C)[NH2+]Cc3cccc([N+](=O)[O-])c3)oc21 ZINC000040071827 213258182 /nfs/dbraw/zinc/25/81/82/213258182.db2.gz XMMCVEPVIUFHTF-GFCCVEGCSA-N 1 0 326.352 4.200 10 5 EIBERO CCC[NH2+][C@H](C)[C@@H](CC)Cc1ccc([N+](=O)[O-])cc1Br ZINC000038004935 213187889 /nfs/dbraw/zinc/18/78/89/213187889.db2.gz QIMLJDSEDZJWTR-NEPJUHHUSA-N 1 0 343.265 4.314 10 5 EIBERO CC[C@@H]([NH3+])c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1 ZINC000054107247 214217219 /nfs/dbraw/zinc/21/72/19/214217219.db2.gz FWYYSTHWMKZOCL-LLVKDONJSA-N 1 0 325.162 4.027 10 5 EIBERO c1ncn(C2CC[NH+](Cc3c4ccccc4cc4ccccc43)CC2)n1 ZINC000092647913 1039574452 /nfs/dbraw/zinc/57/44/52/1039574452.db2.gz ZELVCNWXBVYMRG-UHFFFAOYSA-N 1 0 342.446 4.422 10 5 EIBERO C[C@@H]([NH2+]CCc1ccc([N+](=O)[O-])cc1)c1cccc(Br)c1 ZINC000038012434 213188569 /nfs/dbraw/zinc/18/85/69/213188569.db2.gz KAQBRBIUBDEOAK-GFCCVEGCSA-N 1 0 349.228 4.251 10 5 EIBERO O=[N+]([O-])c1ccc(C[NH2+]CCC2CCCC2)c(Br)c1 ZINC000037741258 213164384 /nfs/dbraw/zinc/16/43/84/213164384.db2.gz DGTBHKGWSSJVRF-UHFFFAOYSA-N 1 0 327.222 4.027 10 5 EIBERO CCC(CC)[C@@H](C)[NH2+]Cc1ccc(Br)c([N+](=O)[O-])c1 ZINC000104439547 219387782 /nfs/dbraw/zinc/38/77/82/219387782.db2.gz JOXKRNUZJDJRJQ-SNVBAGLBSA-N 1 0 329.238 4.272 10 5 EIBERO C[C@H]1CCC[C@@H]([NH2+]Cc2ccc([N+](=O)[O-])cc2Br)C1 ZINC000037516405 213152993 /nfs/dbraw/zinc/15/29/93/213152993.db2.gz ZWLSOQOFTIENGQ-CMPLNLGQSA-N 1 0 327.222 4.026 10 5 EIBERO CCC(CC)[C@@H](C)[NH2+]Cc1ccc([N+](=O)[O-])cc1Br ZINC000104440835 219387817 /nfs/dbraw/zinc/38/78/17/219387817.db2.gz UOWFMKYBCLWVST-SNVBAGLBSA-N 1 0 329.238 4.272 10 5 EIBERO C[C@H]([NH2+]Cc1ccc(Br)c([N+](=O)[O-])c1)c1cccs1 ZINC000034996386 213003726 /nfs/dbraw/zinc/00/37/26/213003726.db2.gz LJVBQFLHUNWHHF-VIFPVBQESA-N 1 0 341.230 4.270 10 5 EIBERO CCC[C@H](CCc1ccc([N+](=O)[O-])cc1Br)[NH2+]CC ZINC000038001216 213186125 /nfs/dbraw/zinc/18/61/25/213186125.db2.gz XOWXHCLLTCFMCT-GFCCVEGCSA-N 1 0 329.238 4.068 10 5 EIBERO CCC[NH2+][C@@H](CC)CCc1ccc([N+](=O)[O-])cc1Br ZINC000037948875 213176218 /nfs/dbraw/zinc/17/62/18/213176218.db2.gz AVPJXBKFLPXVFF-LBPRGKRZSA-N 1 0 329.238 4.068 10 5 EIBERO CN(C)C(=O)Oc1c(C[N+]2(C)CCCCC2)ccc2ccccc21 ZINC000033856069 717122607 /nfs/dbraw/zinc/12/26/07/717122607.db2.gz SDJOTZGWZDGTHD-UHFFFAOYSA-N 1 0 327.448 4.031 10 5 EIBERO CCC[NH2+][C@H](CC)CCc1ccc([N+](=O)[O-])cc1Br ZINC000037948876 213176412 /nfs/dbraw/zinc/17/64/12/213176412.db2.gz AVPJXBKFLPXVFF-GFCCVEGCSA-N 1 0 329.238 4.068 10 5 EIBERO CCCCC[C@@H](C)[NH2+]Cc1ccc(Br)c([N+](=O)[O-])c1 ZINC000034995159 213003951 /nfs/dbraw/zinc/00/39/51/213003951.db2.gz DNCRWKUADYBTBT-LLVKDONJSA-N 1 0 329.238 4.416 10 5 EIBERO C[N+](C)(Cc1csc(-c2ccc3c(c2)OCO3)n1)C1CCCC1 ZINC000102416568 717145845 /nfs/dbraw/zinc/14/58/45/717145845.db2.gz UIHJAZUOQXLRQC-UHFFFAOYSA-N 1 0 331.461 4.058 10 5 EIBERO COc1cccc2cc([C@H](C)[NH2+]Cc3cccc([N+](=O)[O-])c3)oc21 ZINC000040071826 213258248 /nfs/dbraw/zinc/25/82/48/213258248.db2.gz XMMCVEPVIUFHTF-LBPRGKRZSA-N 1 0 326.352 4.200 10 5 EIBERO Cc1ccc(C[NH2+]Cc2ccc([N+](=O)[O-])cc2Br)s1 ZINC000050225527 214050234 /nfs/dbraw/zinc/05/02/34/214050234.db2.gz QLHYNWNOPCDWPN-UHFFFAOYSA-N 1 0 341.230 4.017 10 5 EIBERO Cn1c2nc3ccccc3c-2c(NCCC[NH3+])c2cc(Cl)ccc21 ZINC000102994632 219246838 /nfs/dbraw/zinc/24/68/38/219246838.db2.gz DMFBBXCFJJKSRJ-UHFFFAOYSA-N 1 0 338.842 4.245 10 5 EIBERO CCCC(=O)OC[C@H](SCC[N+](C)(CC)CC)c1ccccc1 ZINC000048523111 564031756 /nfs/dbraw/zinc/03/17/56/564031756.db2.gz UOPLEOWHASURPZ-SFHVURJKSA-N 1 0 338.537 4.291 10 5 EIBERO CCC(CC)[C@H](C)[NH2+]Cc1ccc([N+](=O)[O-])cc1Br ZINC000104440837 219387486 /nfs/dbraw/zinc/38/74/86/219387486.db2.gz UOWFMKYBCLWVST-JTQLQIEISA-N 1 0 329.238 4.272 10 5 EIBERO O=[N+]([O-])c1cc(C[NH+]2CCCCC2)ccc1Nc1cccc(F)c1 ZINC000038526366 213213969 /nfs/dbraw/zinc/21/39/69/213213969.db2.gz ICXGVQJZJFERDF-UHFFFAOYSA-N 1 0 329.375 4.463 10 5 EIBERO C[C@@H]1CCC[C@H]([NH2+]Cc2ccc([N+](=O)[O-])cc2Br)C1 ZINC000037516402 213153444 /nfs/dbraw/zinc/15/34/44/213153444.db2.gz ZWLSOQOFTIENGQ-PWSUYJOCSA-N 1 0 327.222 4.026 10 5 EIBERO CCC1(C)CC[NH+](Cc2cc([N+](=O)[O-])ccc2Br)CC1 ZINC000675056554 564112115 /nfs/dbraw/zinc/11/21/15/564112115.db2.gz NGJLRQWQHNUKMW-UHFFFAOYSA-N 1 0 341.249 4.369 10 5 EIBERO C[C@@H]1CCC[C@@H]([NH2+]Cc2ccc([N+](=O)[O-])cc2Br)C1 ZINC000037516404 213153642 /nfs/dbraw/zinc/15/36/42/213153642.db2.gz ZWLSOQOFTIENGQ-ZYHUDNBSSA-N 1 0 327.222 4.026 10 5 EIBERO CCCC(=O)OC[C@@H](SCC[N+](C)(CC)CC)c1ccccc1 ZINC000048523112 564031763 /nfs/dbraw/zinc/03/17/63/564031763.db2.gz UOPLEOWHASURPZ-GOSISDBHSA-N 1 0 338.537 4.291 10 5 EIBERO CC[C@H]([NH3+])c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1 ZINC000054107246 214216586 /nfs/dbraw/zinc/21/65/86/214216586.db2.gz FWYYSTHWMKZOCL-NSHDSACASA-N 1 0 325.162 4.027 10 5 EIBERO CCC[NH2+][C@@H](C)[C@@H](CC)Cc1ccc([N+](=O)[O-])cc1Br ZINC000038004934 213186782 /nfs/dbraw/zinc/18/67/82/213186782.db2.gz QIMLJDSEDZJWTR-RYUDHWBXSA-N 1 0 343.265 4.314 10 5 EIBERO C[C@H]1CCC[C@H]([NH2+]Cc2ccc([N+](=O)[O-])cc2Br)C1 ZINC000037516403 213152742 /nfs/dbraw/zinc/15/27/42/213152742.db2.gz ZWLSOQOFTIENGQ-JQWIXIFHSA-N 1 0 327.222 4.026 10 5 EIBERO CCOC(=O)c1ccc2c(c1)N=C(C)[N@@+]2(CC)Cc1c(C)noc1C ZINC000249706345 717165175 /nfs/dbraw/zinc/16/51/75/717165175.db2.gz OBEBRLIOWNRICW-JOCHJYFZSA-N 1 0 342.419 4.059 10 5 EIBERO O=[N+]([O-])c1ccccc1N[C@H]1C[C@H]2CC[C@@H](C1)[N@H+]2Cc1ccccc1 ZINC000255187056 244044688 /nfs/dbraw/zinc/04/46/88/244044688.db2.gz BAMBRAKLPMTTIS-BCDXTJNWSA-N 1 0 337.423 4.202 10 5 EIBERO C[N+](C)(Cc1ccc(OCc2ccccc2F)nc1)C1CCCC1 ZINC000186864378 717157581 /nfs/dbraw/zinc/15/75/81/717157581.db2.gz ORFVFTOZJFOXLL-UHFFFAOYSA-N 1 0 329.439 4.319 10 5 EIBERO CC(C)(C)OC(=O)c1ccccc1OCC[N+](C)(C)C1CCCC1 ZINC000183877011 717157895 /nfs/dbraw/zinc/15/78/95/717157895.db2.gz YHNGWKNAXAJPBA-UHFFFAOYSA-N 1 0 334.480 4.040 10 5 EIBERO CCCCC[C@H](C)[NH2+]Cc1ccc(Br)c([N+](=O)[O-])c1 ZINC000034995160 213004309 /nfs/dbraw/zinc/00/43/09/213004309.db2.gz DNCRWKUADYBTBT-NSHDSACASA-N 1 0 329.238 4.416 10 5 EIBERO O=[N+]([O-])c1ccccc1N[C@@H]1C[C@H]2CC[C@@H](C1)[N@H+]2Cc1ccccc1 ZINC000255187057 244044393 /nfs/dbraw/zinc/04/43/93/244044393.db2.gz BAMBRAKLPMTTIS-NNZMDNLPSA-N 1 0 337.423 4.202 10 5 EIBERO CCC[NH2+][C@H](C)[C@H](CC)Cc1ccc([N+](=O)[O-])cc1Br ZINC000038004937 213187899 /nfs/dbraw/zinc/18/78/99/213187899.db2.gz QIMLJDSEDZJWTR-VXGBXAGGSA-N 1 0 343.265 4.314 10 5 EIBERO CCC[NH2+][C@@H](CCC)CCc1ccc([N+](=O)[O-])cc1Br ZINC000038001223 213185785 /nfs/dbraw/zinc/18/57/85/213185785.db2.gz MKTMOJDXFJVDJA-ZDUSSCGKSA-N 1 0 343.265 4.458 10 5 EIBERO C[NH+](C)CCC[N@@+]1([O-])c2ccccc2CCc2ccc(Cl)cc21 ZINC000585671681 717184759 /nfs/dbraw/zinc/18/47/59/717184759.db2.gz BHADSYKOCUDHMY-JOCHJYFZSA-N 1 0 331.867 4.419 10 5 EIBERO CCC[NH2+][C@@H](C)[C@H](CC)Cc1ccc([N+](=O)[O-])cc1Br ZINC000038004936 213187505 /nfs/dbraw/zinc/18/75/05/213187505.db2.gz QIMLJDSEDZJWTR-NWDGAFQWSA-N 1 0 343.265 4.314 10 5 EIBERO Cn1c(/C=C/c2ccc([N+](=O)[O-])cc2)cc[n+]1/C=C/c1ccccc1 ZINC000032107410 563913459 /nfs/dbraw/zinc/91/34/59/563913459.db2.gz GXKCYKAZLSBZDX-GRVINKSSSA-N 1 0 332.383 4.019 10 5 EIBERO C[N+]1(C)CCC[C@@H](OC(=O)N(c2ccccc2)c2ccccc2)C1 ZINC001088706466 717196660 /nfs/dbraw/zinc/19/66/60/717196660.db2.gz VMKULAFNSDERDU-LJQANCHMSA-N 1 0 325.432 4.200 10 5 EIBERO