smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1cc(CN2CCC[C@@H]2C2CCCCC2)c2c(c1)COCO2 ZINC000052131767 214119157 /nfs/dbraw/zinc/11/91/57/214119157.db2.gz ILXHHNRFGOJFGJ-GOSISDBHSA-N 0 3 346.427 4.006 50 5 EIBAHN O=[N+]([O-])c1ccc(NCCNCc2ccc(-c3ccccc3)o2)cc1 ZINC000007365259 564107431 /nfs/dbraw/zinc/10/74/31/564107431.db2.gz REAUJDDZVCPAEM-UHFFFAOYSA-N 0 3 337.379 4.057 50 5 EIBAHN O=[N+]([O-])c1cc(CN2CCC[C@H]2C2CCCCC2)c2c(c1)COCO2 ZINC000052131768 214119514 /nfs/dbraw/zinc/11/95/14/214119514.db2.gz ILXHHNRFGOJFGJ-SFHVURJKSA-N 0 3 346.427 4.006 50 5 EIBAHN CC1=C(C=N[C@@H](C)c2ccccc2)CN(c2ccc([N+](=O)[O-])cc2)N1 ZINC000004992085 563993662 /nfs/dbraw/zinc/99/36/62/563993662.db2.gz UBDHNKIQTDJSKD-IQGJIOQQSA-N 0 3 336.395 4.025 50 5 EIBAHN O=[N+]([O-])c1ccc(CNCCc2ccc(Cl)cc2Cl)cc1 ZINC000019720608 212058226 /nfs/dbraw/zinc/05/82/26/212058226.db2.gz MNQQAJCKTASOBB-UHFFFAOYSA-N 0 3 325.195 4.234 50 5 EIBAHN C[C@@H](N[C@@H](C)c1ccc([N+](=O)[O-])cc1)c1cccc(-n2ccnc2)c1 ZINC000095968742 564143239 /nfs/dbraw/zinc/14/32/39/564143239.db2.gz PPSYKEKEXFRLGF-LSDHHAIUSA-N 0 3 336.395 4.192 50 5 EIBAHN C[C@@H](N[C@@H](C)c1cccc(-n2ccnc2)c1)c1ccc([N+](=O)[O-])cc1 ZINC000095968741 564143283 /nfs/dbraw/zinc/14/32/83/564143283.db2.gz PPSYKEKEXFRLGF-CABCVRRESA-N 0 3 336.395 4.192 50 5 EIBAHN O=[N+]([O-])c1ccc(NC2CCN(Cc3ccccc3)CC2)c(Cl)c1 ZINC000008148289 564163175 /nfs/dbraw/zinc/16/31/75/564163175.db2.gz RMDLJKUKXHHAKP-UHFFFAOYSA-N 0 3 345.830 4.325 50 5 EIBAHN O=[N+]([O-])c1ccccc1CN1CCC[C@H](c2nc3ccccc3o2)C1 ZINC000029826074 202191317 /nfs/dbraw/zinc/19/13/17/202191317.db2.gz IBDKRXAWMLXLFT-HNNXBMFYSA-N 0 3 337.379 4.116 50 5 EIBAHN O=[N+]([O-])c1c(F)cccc1NC[C@H]1CCCN(Cc2cccs2)C1 ZINC000064550805 564092171 /nfs/dbraw/zinc/09/21/71/564092171.db2.gz JIWRAYDSCMQLNM-CYBMUJFWSA-N 0 3 349.431 4.120 50 5 EIBAHN O=[N+]([O-])c1cccc(CN2CCC(c3cc4ccccc4[nH]3)CC2)c1 ZINC000058392330 564158941 /nfs/dbraw/zinc/15/89/41/564158941.db2.gz VKCHAJKXGJRKJN-UHFFFAOYSA-N 0 3 335.407 4.456 50 5 EIBAHN O=[N+]([O-])c1ccccc1CN1CCC(c2c[nH]c3ccccc32)CC1 ZINC000022277099 212287890 /nfs/dbraw/zinc/28/78/90/212287890.db2.gz JFQQXGPOYAEJDU-UHFFFAOYSA-N 0 3 335.407 4.456 50 5 EIBAHN Cn1c2ccc([N+](=O)[O-])cc2c(-c2ccccc2)c1CN1CCCC1 ZINC000005073913 210384550 /nfs/dbraw/zinc/38/45/50/210384550.db2.gz OZFBMSPPIWRJNS-UHFFFAOYSA-N 0 3 335.407 4.349 50 5 EIBAHN CC(C)=CCC[C@H](C)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000004981039 563993612 /nfs/dbraw/zinc/99/36/12/563993612.db2.gz LRUBMTXSUMGFGM-KRWDZBQOSA-N 0 3 331.460 4.099 50 5 EIBAHN C[C@H](N[C@@H](C)c1cccc(-n2ccnc2)c1)c1ccc([N+](=O)[O-])cc1 ZINC000095968740 564143244 /nfs/dbraw/zinc/14/32/44/564143244.db2.gz PPSYKEKEXFRLGF-GJZGRUSLSA-N 0 3 336.395 4.192 50 5 EIBAHN O=[N+]([O-])c1c(F)cccc1NC[C@@H]1CCCN(Cc2cccs2)C1 ZINC000084339145 564067859 /nfs/dbraw/zinc/06/78/59/564067859.db2.gz JIWRAYDSCMQLNM-ZDUSSCGKSA-N 0 3 349.431 4.120 50 5 EIBAHN O=[N+]([O-])c1ccc2[nH]cc(C3=CCN(Cc4ccccc4)CC3)c2c1 ZINC000088266823 564078736 /nfs/dbraw/zinc/07/87/36/564078736.db2.gz SWMRKCGHFBKBME-UHFFFAOYSA-N 0 3 333.391 4.365 50 5 EIBAHN O=[N+]([O-])c1ccccc1CNCCc1ccc(Cl)cc1Cl ZINC000019721102 212058231 /nfs/dbraw/zinc/05/82/31/212058231.db2.gz OYFMXBOOWJWNGF-UHFFFAOYSA-N 0 3 325.195 4.234 50 5 EIBAHN COc1ccc(CN(C2CC2)[C@@H]2CCc3ccccc32)cc1[N+](=O)[O-] ZINC000065951542 215001078 /nfs/dbraw/zinc/00/10/78/215001078.db2.gz MYUBXSRHDQGDJR-GOSISDBHSA-N 0 3 338.407 4.255 50 5 EIBAHN CC1=C(C=N[C@H](C)c2ccccc2)CN(c2ccc([N+](=O)[O-])cc2)N1 ZINC000004992087 210352973 /nfs/dbraw/zinc/35/29/73/210352973.db2.gz UBDHNKIQTDJSKD-RFRKOGIWSA-N 0 3 336.395 4.025 50 5 EIBAHN O=[N+]([O-])c1ccc(CN2CCC(c3cc4ccccc4[nH]3)CC2)cc1 ZINC000065966278 564122629 /nfs/dbraw/zinc/12/26/29/564122629.db2.gz PHHXFOVCRPBIHY-UHFFFAOYSA-N 0 3 335.407 4.456 50 5 EIBAHN O=[N+]([O-])c1ccccc1CN1CCC[C@@H](c2nc3ccccc3o2)C1 ZINC000029826071 564154282 /nfs/dbraw/zinc/15/42/82/564154282.db2.gz IBDKRXAWMLXLFT-OAHLLOKOSA-N 0 3 337.379 4.116 50 5 EIBAHN O=[N+]([O-])c1cccc(CNCCc2ccc(Cl)cc2Cl)c1 ZINC000019642785 212053231 /nfs/dbraw/zinc/05/32/31/212053231.db2.gz SMAUYPSNMNBHEY-UHFFFAOYSA-N 0 3 325.195 4.234 50 5 EIBAHN CC(C)(C)C1CCC(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)CC1 ZINC000004007750 564159959 /nfs/dbraw/zinc/15/99/59/564159959.db2.gz DCKVXELFNDRJRN-UHFFFAOYSA-N 0 3 345.487 4.322 50 5 EIBAHN COc1ccc(CN(C2CC2)[C@H]2CCc3ccccc32)cc1[N+](=O)[O-] ZINC000071841052 564175844 /nfs/dbraw/zinc/17/58/44/564175844.db2.gz MYUBXSRHDQGDJR-SFHVURJKSA-N 0 3 338.407 4.255 50 5 EIBAHN O=[N+]([O-])c1ccccc1CN1CCC(c2cc3ccccc3[nH]2)CC1 ZINC000058345099 564158776 /nfs/dbraw/zinc/15/87/76/564158776.db2.gz ZEZKHKOGPRACQV-UHFFFAOYSA-N 0 3 335.407 4.456 50 5 EIBAHN Cc1ccc(C)n1C1CCN(Cc2cccc([N+](=O)[O-])c2C)CC1 ZINC000058412878 564159038 /nfs/dbraw/zinc/15/90/38/564159038.db2.gz HTKLTIBNMPOYDW-UHFFFAOYSA-N 0 3 327.428 4.159 50 5 EIBAHN O=[N+]([O-])c1ccc(NCCNCc2ccc(-c3ccccc3)cc2)cc1 ZINC000008436375 564165300 /nfs/dbraw/zinc/16/53/00/564165300.db2.gz XDRMMKZFWJVHIT-UHFFFAOYSA-N 0 3 347.418 4.464 50 5 EIBAHN CC1CCN(Cc2nc3ccccc3c3nc4ccccc4n32)CC1 ZINC000012420729 211374508 /nfs/dbraw/zinc/37/45/08/211374508.db2.gz DPAPSIKYULTIJH-UHFFFAOYSA-N 0 3 330.435 4.268 50 5 EIBAHN O=[N+]([O-])c1ccc2c(C3=CCN(Cc4ccccc4)CC3)c[nH]c2c1 ZINC000169677489 564098091 /nfs/dbraw/zinc/09/80/91/564098091.db2.gz PUSWMOXURSNMOS-UHFFFAOYSA-N 0 3 333.391 4.365 50 5 EIBAHN Cc1c(CN2CCC(N(C)c3ccccc3)CC2)cccc1[N+](=O)[O-] ZINC000065956285 564122561 /nfs/dbraw/zinc/12/25/61/564122561.db2.gz DACLGYQTXNUDJT-UHFFFAOYSA-N 0 3 339.439 4.004 50 5 EIBAHN C[C@@H](N[C@H](C)c1cccc(-n2ccnc2)c1)c1ccc([N+](=O)[O-])cc1 ZINC000095968743 564143228 /nfs/dbraw/zinc/14/32/28/564143228.db2.gz PPSYKEKEXFRLGF-HUUCEWRRSA-N 0 3 336.395 4.192 50 5 EIBAHN CC1CCC(N(Cc2cc([N+](=O)[O-])cc3c2OCOC3)C2CC2)CC1 ZINC000052104029 214118127 /nfs/dbraw/zinc/11/81/27/214118127.db2.gz YQYVJIDSHQLSIY-UHFFFAOYSA-N 0 3 346.427 4.004 50 5 EIBAHN CC(C)=CCC[C@@H](C)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000004981041 563993623 /nfs/dbraw/zinc/99/36/23/563993623.db2.gz LRUBMTXSUMGFGM-QGZVFWFLSA-N 0 3 331.460 4.099 50 5 EIBAHN