smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc2c(N3CCN(Cc4ccccc4)CC3)cc[nH+]c2c1C ZINC000040175328 132398666 /nfs/dbraw/zinc/39/86/66/132398666.db2.gz KUJXCCSLHCGNLU-UHFFFAOYSA-N 1 3 331.463 4.174 10 0 EIAEHO Cc1ccc(C)c2c(N3CCN(Cc4ccccc4)CC3)cc[nH+]c12 ZINC000040175330 132399312 /nfs/dbraw/zinc/39/93/12/132399312.db2.gz OJZOVKPMJHUCMX-UHFFFAOYSA-N 1 3 331.463 4.174 10 0 EIAEHO C[C@H](C[NH2+][C@H](C)c1cccc(Br)c1)CN1CCCCC1 ZINC000038041799 202090952 /nfs/dbraw/zinc/09/09/52/202090952.db2.gz SMOPZWIHSDSSBB-HUUCEWRRSA-N 1 3 339.321 4.222 10 0 EIAEHO CCCCN(C)CC[C@H]([NH2+]CC)c1cccc(Br)c1 ZINC000053938218 214205660 /nfs/dbraw/zinc/20/56/60/214205660.db2.gz GRRVIFFAQZDTOF-INIZCTEOSA-N 1 3 327.310 4.222 10 0 EIAEHO CCC[NH2+][C@H](CCN(C)CCC)c1cccc(Br)c1 ZINC000053939277 214206663 /nfs/dbraw/zinc/20/66/63/214206663.db2.gz ARFQAKXCVXIXPL-MRXNPFEDSA-N 1 3 327.310 4.222 10 0 EIAEHO CC[C@@H]([NH3+])[C@@H](c1ccc(Br)cc1)N(C)[C@@H](C)C(C)C ZINC000042953351 204186542 /nfs/dbraw/zinc/18/65/42/204186542.db2.gz FBKDUXAJKSSLKE-APHBMKBZSA-N 1 3 327.310 4.204 10 0 EIAEHO CCCCCN(C)CC[C@H]([NH2+]C)c1ccc(Br)cc1 ZINC000053939584 214206172 /nfs/dbraw/zinc/20/61/72/214206172.db2.gz UQUCKGBWPNAWBH-INIZCTEOSA-N 1 3 327.310 4.222 10 0 EIAEHO C[C@@H]([NH2+]C[C@H](C)CN1CCCCC1)c1ccc(Br)cc1 ZINC000038041666 202090808 /nfs/dbraw/zinc/09/08/08/202090808.db2.gz JEHRWOVHVUXDLQ-LSDHHAIUSA-N 1 3 339.321 4.222 10 0 EIAEHO CC[C@H]([NH3+])[C@@H](c1ccc(Br)cc1)N(CC)CC(C)C ZINC000042952936 204184584 /nfs/dbraw/zinc/18/45/84/204184584.db2.gz PAHCLFHSSSAGAU-JKSUJKDBSA-N 1 3 327.310 4.205 10 0 EIAEHO CC[C@H]([NH3+])[C@H](c1ccc(Br)cc1)N(C)[C@@H](C)C(C)C ZINC000042953354 204185421 /nfs/dbraw/zinc/18/54/21/204185421.db2.gz FBKDUXAJKSSLKE-RCBQFDQVSA-N 1 3 327.310 4.204 10 0 EIAEHO C[C@@H]([NH2+]C[C@H](C)CN1CCCCC1)c1cccc(Br)c1 ZINC000038041798 202091531 /nfs/dbraw/zinc/09/15/31/202091531.db2.gz SMOPZWIHSDSSBB-LSDHHAIUSA-N 1 3 339.321 4.222 10 0 EIAEHO CCn1c2ccccc2c2cc(CNC[C@H]3CCC[N@@H+]3CC)ccc21 ZINC000022936493 212337862 /nfs/dbraw/zinc/33/78/62/212337862.db2.gz NXOAWLISDJTISZ-GOSISDBHSA-N 1 3 335.495 4.388 10 0 EIAEHO CCn1c2ccccc2c2cc(CNC[C@H]3CCC[N@H+]3CC)ccc21 ZINC000022936493 212337866 /nfs/dbraw/zinc/33/78/66/212337866.db2.gz NXOAWLISDJTISZ-GOSISDBHSA-N 1 3 335.495 4.388 10 0 EIAEHO CCCN(CCC)[C@H](c1ccc(Br)cc1)[C@@H]([NH3+])CC ZINC000103952799 219331754 /nfs/dbraw/zinc/33/17/54/219331754.db2.gz ALTRONLKZGSGQA-JKSUJKDBSA-N 1 3 327.310 4.350 10 0 EIAEHO C[C@@H](C[NH2+][C@@H](C)c1cccc(Br)c1)CN1CCCCC1 ZINC000038041796 213197012 /nfs/dbraw/zinc/19/70/12/213197012.db2.gz SMOPZWIHSDSSBB-GJZGRUSLSA-N 1 3 339.321 4.222 10 0 EIAEHO C[N@H+](CC[C@@H](N)c1ccccc1Br)Cc1cccs1 ZINC000054017620 214210775 /nfs/dbraw/zinc/21/07/75/214210775.db2.gz MVFGSZRLRQERPE-OAHLLOKOSA-N 1 3 339.302 4.033 10 0 EIAEHO C[N@@H+](CC[C@@H](N)c1ccccc1Br)Cc1cccs1 ZINC000054017620 214210779 /nfs/dbraw/zinc/21/07/79/214210779.db2.gz MVFGSZRLRQERPE-OAHLLOKOSA-N 1 3 339.302 4.033 10 0 EIAEHO CC[NH+](CC)CCNc1cc(C)nc2cc(C(F)(F)F)ccc21 ZINC000040570875 213352498 /nfs/dbraw/zinc/35/24/98/213352498.db2.gz FINPSJBIWWMIQQ-UHFFFAOYSA-N 1 3 325.378 4.316 10 0 EIAEHO C[C@@H](C[NH2+][C@@H](C)c1ccc(Br)cc1)CN1CCCCC1 ZINC000038041664 213197523 /nfs/dbraw/zinc/19/75/23/213197523.db2.gz JEHRWOVHVUXDLQ-GJZGRUSLSA-N 1 3 339.321 4.222 10 0 EIAEHO C[N@H+](CC[C@H](N)c1ccccc1Br)Cc1cccs1 ZINC000054017618 214210973 /nfs/dbraw/zinc/21/09/73/214210973.db2.gz MVFGSZRLRQERPE-HNNXBMFYSA-N 1 3 339.302 4.033 10 0 EIAEHO C[N@@H+](CC[C@H](N)c1ccccc1Br)Cc1cccs1 ZINC000054017618 214210975 /nfs/dbraw/zinc/21/09/75/214210975.db2.gz MVFGSZRLRQERPE-HNNXBMFYSA-N 1 3 339.302 4.033 10 0 EIAEHO C[C@H](C[NH2+][C@@H](C)c1cccc(Br)c1)CN1CCCCC1 ZINC000038041797 213197404 /nfs/dbraw/zinc/19/74/04/213197404.db2.gz SMOPZWIHSDSSBB-CABCVRRESA-N 1 3 339.321 4.222 10 0 EIAEHO C[C@H](C[NH2+][C@H](C)c1ccc(Br)cc1)CN1CCCCC1 ZINC000038041667 213196979 /nfs/dbraw/zinc/19/69/79/213196979.db2.gz JEHRWOVHVUXDLQ-HUUCEWRRSA-N 1 3 339.321 4.222 10 0 EIAEHO C[C@H]([NH2+]CCCN1CCCC[C@@H]1C)c1cccc(Br)c1 ZINC000019913017 212083488 /nfs/dbraw/zinc/08/34/88/212083488.db2.gz NPGIKIARZNYDQY-GJZGRUSLSA-N 1 3 339.321 4.364 10 0 EIAEHO CCC[NH2+][C@H](CCN(C)C(C)C)c1cccc(Br)c1 ZINC000053938052 214206564 /nfs/dbraw/zinc/20/65/64/214206564.db2.gz AYFAWOPCWTYNMM-MRXNPFEDSA-N 1 3 327.310 4.220 10 0 EIAEHO C[C@H]([NH2+]CCCN1CCCC[C@@H]1C)c1ccc(Br)cc1 ZINC000019913009 212084127 /nfs/dbraw/zinc/08/41/27/212084127.db2.gz VWYMBUJFRVNUMG-GJZGRUSLSA-N 1 3 339.321 4.364 10 0 EIAEHO CCC[NH2+][C@H](CCN(CC)CC)c1cccc(Br)c1 ZINC000053937545 214206187 /nfs/dbraw/zinc/20/61/87/214206187.db2.gz NDLZQEPNPKGYSB-MRXNPFEDSA-N 1 3 327.310 4.222 10 0 EIAEHO C[C@H](C[NH2+][C@@H](C)c1ccc(Br)cc1)CN1CCCCC1 ZINC000038041665 213197475 /nfs/dbraw/zinc/19/74/75/213197475.db2.gz JEHRWOVHVUXDLQ-CABCVRRESA-N 1 3 339.321 4.222 10 0 EIAEHO CCn1c2ccccc2c2cc(CNC[C@@H]3CCC[N@@H+]3CC)ccc21 ZINC000022936496 212337550 /nfs/dbraw/zinc/33/75/50/212337550.db2.gz NXOAWLISDJTISZ-SFHVURJKSA-N 1 3 335.495 4.388 10 0 EIAEHO CCn1c2ccccc2c2cc(CNC[C@@H]3CCC[N@H+]3CC)ccc21 ZINC000022936496 212337553 /nfs/dbraw/zinc/33/75/53/212337553.db2.gz NXOAWLISDJTISZ-SFHVURJKSA-N 1 3 335.495 4.388 10 0 EIAEHO CCC[NH2+][C@@H](CCN(C)C(C)C)c1cccc(Br)c1 ZINC000053938051 214206712 /nfs/dbraw/zinc/20/67/12/214206712.db2.gz AYFAWOPCWTYNMM-INIZCTEOSA-N 1 3 327.310 4.220 10 0 EIAEHO Cc1cc(C)c2[nH+]ccc(N3CCN(Cc4ccccc4)CC3)c2c1 ZINC000040175329 132399263 /nfs/dbraw/zinc/39/92/63/132399263.db2.gz YUAQWWQWUGLWER-UHFFFAOYSA-N 1 3 331.463 4.174 10 0 EIAEHO C[C@H](NC1C[C@H]2CCC[C@@H](C1)[N@H+]2C)c1ccc(Br)cc1 ZINC000088164239 1022550295 /nfs/dbraw/zinc/55/02/95/1022550295.db2.gz FZVDUDLMWFEPMS-RJCAOGMDSA-N 1 3 337.305 4.115 10 0 EIAEHO C[C@H](NC1C[C@H]2CCC[C@@H](C1)[N@@H+]2C)c1ccc(Br)cc1 ZINC000088164239 1022550308 /nfs/dbraw/zinc/55/03/08/1022550308.db2.gz FZVDUDLMWFEPMS-RJCAOGMDSA-N 1 3 337.305 4.115 10 0 EIAEHO CCCCCN(C)CC[C@@H]([NH2+]C)c1ccc(Br)cc1 ZINC000053939585 214206381 /nfs/dbraw/zinc/20/63/81/214206381.db2.gz UQUCKGBWPNAWBH-MRXNPFEDSA-N 1 3 327.310 4.222 10 0 EIAEHO CC[NH+](CC)CCNc1cc(N2CCCC2)nc2ccc(Cl)cc21 ZINC000253495257 535542776 /nfs/dbraw/zinc/54/27/76/535542776.db2.gz RFLMYKMLRCFYRQ-UHFFFAOYSA-N 1 3 346.906 4.242 10 0 EIAEHO CCc1ccc2[nH+]ccc(N3CCN(Cc4ccccc4)CC3)c2c1 ZINC000040175325 535834168 /nfs/dbraw/zinc/83/41/68/535834168.db2.gz HIINYDVNMBKPCC-UHFFFAOYSA-N 1 3 331.463 4.119 10 0 EIAEHO CC[C@@H](C)C[C@@](CC)(CN)[N@H+](C)Cc1cc(Br)cs1 ZINC000103972240 219334066 /nfs/dbraw/zinc/33/40/66/219334066.db2.gz ABPYXDZWOAINQG-DOMZBBRYSA-N 1 3 347.366 4.486 10 0 EIAEHO CC[C@@H](C)C[C@@](CC)(CN)[N@@H+](C)Cc1cc(Br)cs1 ZINC000103972240 219334069 /nfs/dbraw/zinc/33/40/69/219334069.db2.gz ABPYXDZWOAINQG-DOMZBBRYSA-N 1 3 347.366 4.486 10 0 EIAEHO CCc1cccc2c(N3CC[NH+](Cc4ccccc4)CC3)ccnc12 ZINC000040175324 132398789 /nfs/dbraw/zinc/39/87/89/132398789.db2.gz VDSCLHYCKYBAOY-UHFFFAOYSA-N 1 3 331.463 4.119 10 0 EIAEHO CC[C@@H](C)C[C@](CC)(CN)[N@H+](C)Cc1cc(Br)cs1 ZINC000103972244 219334326 /nfs/dbraw/zinc/33/43/26/219334326.db2.gz ABPYXDZWOAINQG-IUODEOHRSA-N 1 3 347.366 4.486 10 0 EIAEHO CC[C@@H](C)C[C@](CC)(CN)[N@@H+](C)Cc1cc(Br)cs1 ZINC000103972244 219334330 /nfs/dbraw/zinc/33/43/30/219334330.db2.gz ABPYXDZWOAINQG-IUODEOHRSA-N 1 3 347.366 4.486 10 0 EIAEHO N[C@H](CC[NH+]1CCCCCCC1)c1ccccc1Br ZINC000054016499 214211195 /nfs/dbraw/zinc/21/11/95/214211195.db2.gz RKBHCCVZTPMSTA-MRXNPFEDSA-N 1 3 325.294 4.105 10 0 EIAEHO CCC[NH2+][C@@H](CCN(CC)CC)c1cccc(Br)c1 ZINC000053937543 214206232 /nfs/dbraw/zinc/20/62/32/214206232.db2.gz NDLZQEPNPKGYSB-INIZCTEOSA-N 1 3 327.310 4.222 10 0 EIAEHO CCC[NH2+][C@@H](CCN(C)CCC)c1cccc(Br)c1 ZINC000053939275 214206592 /nfs/dbraw/zinc/20/65/92/214206592.db2.gz ARFQAKXCVXIXPL-INIZCTEOSA-N 1 3 327.310 4.222 10 0 EIAEHO N[C@@H](CC[NH+]1CCCCCCC1)c1ccccc1Br ZINC000054016502 214211251 /nfs/dbraw/zinc/21/12/51/214211251.db2.gz RKBHCCVZTPMSTA-INIZCTEOSA-N 1 3 325.294 4.105 10 0 EIAEHO