smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Fc1ccc(N2CCC([N@@H+]3CC[C@]4(C3)CCC[NH+](CC3CC3)C4)CC2)cc1F ZINC000012318471 204395104 /nfs/dbraw/zinc/39/51/04/204395104.db2.gz LEYYPJUBBQRNQU-HSZRJFAPSA-N 2 0 389.534 4.132 10 0 GIAERP Cn1cc(C[NH2+]CC[C@@H]2CCC[N@@H+]3CCCC[C@H]23)c(-c2cccc(Cl)c2)n1 ZINC000011775889 204352495 /nfs/dbraw/zinc/35/24/95/204352495.db2.gz BUZUTCVGFIUBQF-LAUBAEHRSA-N 2 0 386.971 4.485 10 0 GIAERP c1cnn(Cc2ccccc2C[NH+]2CC[C@]3(C2)CCC[N@@H+](CC2CCC2)C3)c1 ZINC000055154306 205144148 /nfs/dbraw/zinc/14/41/48/205144148.db2.gz JDNFRPOSLYAAAZ-XMMPIXPASA-N 2 0 378.564 4.019 10 0 GIAERP C[N@@H+](Cc1ccc2nsnc2c1)CC1CC[NH+](CCc2ccccc2F)CC1 ZINC000011840271 204355043 /nfs/dbraw/zinc/35/50/43/204355043.db2.gz AKLAENUTRGWBEK-UHFFFAOYSA-N 2 0 398.551 4.217 10 0 GIAERP C[NH+](C)C[C@@](C)(O)c1ccc2c(c1)C[N@@H+](Cc1cccc3ccccc31)CCO2 ZINC000055035723 205141824 /nfs/dbraw/zinc/14/18/24/205141824.db2.gz PRYAOESZQGFALP-RUZDIDTESA-N 2 0 390.527 4.004 10 0 GIAERP c1cnn(Cc2ccccc2C[NH+]2CC[C@@]3(C2)CCC[N@@H+](CC2CCC2)C3)c1 ZINC000055154303 205143468 /nfs/dbraw/zinc/14/34/68/205143468.db2.gz JDNFRPOSLYAAAZ-DEOSSOPVSA-N 2 0 378.564 4.019 10 0 GIAERP C[NH+](C)C[C@](C)(O)c1ccc2c(c1)C[N@@H+](Cc1cccc3ccccc31)CCO2 ZINC000055035725 205141890 /nfs/dbraw/zinc/14/18/90/205141890.db2.gz PRYAOESZQGFALP-VWLOTQADSA-N 2 0 390.527 4.004 10 0 GIAERP CC[N@H+](CCNC(=O)c1cc2c(s1)C[NH+](C1CCCC1)C2)Cc1ccccc1 ZINC000065239091 205220308 /nfs/dbraw/zinc/22/03/08/205220308.db2.gz VCQRGUCNECTVMC-UHFFFAOYSA-N 2 0 397.588 4.258 10 0 GIAERP CC1(C)CC([NH+](CCCCCC[NH3+])C2CC(C)(C)[NH2+]C(C)(C)C2)CC(C)(C)[NH2+]1 ZINC000071618899 206282045 /nfs/dbraw/zinc/28/20/45/206282045.db2.gz HYONQIJZVYCWOP-UHFFFAOYSA-N 4 0 394.692 4.426 10 0 GIAERP c1ccc(CN(CC[NH+]2CCCCC2)C[C@@H]2CCC[N@@H+](C3CCCC3)C2)nc1 ZINC000020363304 207189668 /nfs/dbraw/zinc/18/96/68/207189668.db2.gz WHJDIIPEUXUZLK-QFIPXVFZSA-N 2 0 384.612 4.024 10 0 GIAERP CC[N@@H+](Cc1ccc(Cl)c(F)c1)CC1CC[NH+](C2CCN(C)CC2)CC1 ZINC000023340376 207276143 /nfs/dbraw/zinc/27/61/43/207276143.db2.gz KWSKKYLMZZRGHG-UHFFFAOYSA-N 2 0 381.967 4.107 10 0 GIAERP CCC[NH+]1CCC([C@@H](Cc2ccccc2F)[N@H+](C)Cc2cn(C)nc2C)CC1 ZINC000020135914 207178736 /nfs/dbraw/zinc/17/87/36/207178736.db2.gz LMYDCEVUFJXCDF-HSZRJFAPSA-N 2 0 386.559 4.033 10 0 GIAERP C[NH+](C)CCc1c[nH]c2ccc(O)c(-n3cc(CC[NH+](C)C)c4ccccc43)c12 ZINC000013373330 206294772 /nfs/dbraw/zinc/29/47/72/206294772.db2.gz CMWJUTZFSDKTAV-UHFFFAOYSA-N 2 0 390.531 4.026 10 0 GIAERP CCC[NH+]1CCC([C@H](Cc2ccccc2F)[N@H+](C)Cc2cn(C)nc2C)CC1 ZINC000020135916 207178709 /nfs/dbraw/zinc/17/87/09/207178709.db2.gz LMYDCEVUFJXCDF-QHCPKHFHSA-N 2 0 386.559 4.033 10 0 GIAERP CCC[NH+]1CCC2(CC1)CC[N@H+](Cc1[nH]c3ccc(C)cc3c1C)C[C@H]2CO ZINC000097696186 208361541 /nfs/dbraw/zinc/36/15/41/208361541.db2.gz UCLRPMYILJCSAX-FQEVSTJZSA-N 2 0 383.580 4.091 10 0 GIAERP COC[C@H]1C[N@H+](Cc2ccsc2)CC12CC[NH+](Cc1cccs1)CC2 ZINC000247820583 209026262 /nfs/dbraw/zinc/02/62/62/209026262.db2.gz CVZUWZKLKBAFLE-GOSISDBHSA-N 2 0 376.591 4.170 10 0 GIAERP c1ccc(C[NH2+]CCOc2ccccc2OCC[NH2+]Cc2ccccc2)cc1 ZINC000077272237 212059230 /nfs/dbraw/zinc/05/92/30/212059230.db2.gz APTRCPMLVQGFQG-UHFFFAOYSA-N 2 0 376.500 4.024 10 0 in-vitro GIAERP C[N@H+](CCc1ccccc1)[C@@H]1CCCN(C2CC[NH+](Cc3ccccc3)CC2)C1 ZINC000020204976 210322582 /nfs/dbraw/zinc/32/25/82/210322582.db2.gz RNPVGUUWPDVKOD-AREMUKBSSA-N 2 0 391.603 4.290 10 0 GIAERP c1ccc(C(C[NH+]2CCC(NCCC[NH+]3CCCC3)CC2)c2ccccc2)cc1 ZINC000028125863 209244602 /nfs/dbraw/zinc/24/46/02/209244602.db2.gz RWISZAZZYOAVGM-UHFFFAOYSA-N 2 0 391.603 4.358 10 0 GIAERP CC[NH+](CC)CCOC1(c2ccccc2)CC[NH+](CCNc2ccccc2)CC1 ZINC000004215585 209231887 /nfs/dbraw/zinc/23/18/87/209231887.db2.gz JSELIWGNAHBPAE-UHFFFAOYSA-N 2 0 395.591 4.448 10 0 in-man GIAERP C[N@H+](CCc1ccccc1)[C@H]1CCCN(C2CC[NH+](Cc3ccccc3)CC2)C1 ZINC000020204979 210322813 /nfs/dbraw/zinc/32/28/13/210322813.db2.gz RNPVGUUWPDVKOD-SANMLTNESA-N 2 0 391.603 4.290 10 0 GIAERP COc1ccc(C[N@H+](C)C[C@H]2CCC[NH+](CCc3ccccc3OC)C2)cc1 ZINC000012718020 221220996 /nfs/dbraw/zinc/22/09/96/221220996.db2.gz AJIDKZXOOFZLPB-OAQYLSRUSA-N 2 0 382.548 4.090 10 0 GIAERP [NH3+]CCCCN1CCC[NH2+]CCCCCCCC(=O)CCCCCCCC1=O ZINC000014516576 212117483 /nfs/dbraw/zinc/11/74/83/212117483.db2.gz AEAOJRNQWFGMNK-UHFFFAOYSA-N 2 0 395.632 4.188 10 0 GIAERP COCC[NH+]1CCC(C[N@H+](Cc2ccncc2)CC2=CC[C@H]3C[C@@H]2C3(C)C)CC1 ZINC000011661448 221118110 /nfs/dbraw/zinc/11/81/10/221118110.db2.gz CEUAKCLVIBWVLS-ZEQRLZLVSA-N 2 0 397.607 4.234 10 0 GIAERP CCC[NH+]1CCC2(CC1)CC[N@H+](Cc1[nH]c3ccc(C)cc3c1C)C[C@@H]2CO ZINC000097696185 570249586 /nfs/dbraw/zinc/24/95/86/570249586.db2.gz UCLRPMYILJCSAX-HXUWFJFHSA-N 2 0 383.580 4.091 10 0 GIAERP CC(C)(C)C[N@@H+]1CCC[C@@]2(CC[NH+](Cc3ccc(Cn4cccn4)cc3)C2)C1 ZINC000011753602 221124598 /nfs/dbraw/zinc/12/45/98/221124598.db2.gz XQUNNRFVOLKUMX-DEOSSOPVSA-N 2 0 380.580 4.265 10 0 GIAERP c1ccc(CCC[N@@H+]2CCC[C@]3(CC[NH+](C4CSCCSC4)C3)C2)cc1 ZINC000012703402 221219952 /nfs/dbraw/zinc/21/99/52/221219952.db2.gz NFBDNCOODGLTNI-QFIPXVFZSA-N 2 0 390.662 4.256 10 0 GIAERP CCc1nc(C)c(C[N@H+](C)CC2CC[NH+](CCc3ccc(Cl)cc3)CC2)[nH]1 ZINC000012430230 221192311 /nfs/dbraw/zinc/19/23/11/221192311.db2.gz CERIDMFGJBZKKV-UHFFFAOYSA-N 2 0 388.987 4.320 10 0 GIAERP