smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+](CC)CCC[C@@H](C)Nc1c(C)cnc2cc(OC)ccc21 ZINC000008581092 563632990 /nfs/dbraw/zinc/63/29/90/563632990.db2.gz KCQTYUFADUWGIA-MRXNPFEDSA-N 1 3 329.488 4.474 40 0 EIABHO CN(Cc1ccco1)[C@@H]1CCC12CC[NH+](Cc1ccsc1)CC2 ZINC000096051550 563978652 /nfs/dbraw/zinc/97/86/52/563978652.db2.gz IJCPROVHLAQASS-GOSISDBHSA-N 1 3 330.497 4.218 40 0 EIABHO c1coc(CN2CCC3(CC2)CC[NH+](Cc2cccs2)CC3)c1 ZINC000096047183 563978179 /nfs/dbraw/zinc/97/81/79/563978179.db2.gz IOBOGNWYEZDDHO-UHFFFAOYSA-N 1 3 330.497 4.219 40 0 EIABHO CCN(CC)CCC[NH2+][C@@H](Cc1ccccc1)c1ccc(OC)cc1 ZINC000001665699 563400672 /nfs/dbraw/zinc/40/06/72/563400672.db2.gz UGSIHPYVIZOQIU-QFIPXVFZSA-N 1 3 340.511 4.301 40 0 EIABHO Cc1ccc(C[NH+]2CCC3(CCN(Cc4ccccn4)CC3)CC2)cc1 ZINC000096047263 563978195 /nfs/dbraw/zinc/97/81/95/563978195.db2.gz KJQNPEOWYIZHFD-UHFFFAOYSA-N 1 3 349.522 4.268 40 0 EIABHO CC(C)N(C)[C@H]1c2ccccc2[C@@H]2C[N@@H+](Cc3cccs3)C[C@@H]21 ZINC000096058317 563978834 /nfs/dbraw/zinc/97/88/34/563978834.db2.gz NOTPFGBRLGQGJA-UFYCRDLUSA-N 1 3 326.509 4.359 40 0 EIABHO CC(C)N(C)[C@H]1c2ccccc2[C@@H]2C[N@H+](Cc3cccs3)C[C@@H]21 ZINC000096058317 563978835 /nfs/dbraw/zinc/97/88/35/563978835.db2.gz NOTPFGBRLGQGJA-UFYCRDLUSA-N 1 3 326.509 4.359 40 0 EIABHO Fc1cccc(C[NH+]2CCC3(CCN(Cc4ccoc4)CC3)CC2)c1 ZINC000096047229 563978157 /nfs/dbraw/zinc/97/81/57/563978157.db2.gz MFKZKBQTDWMKQM-UHFFFAOYSA-N 1 3 342.458 4.297 40 0 EIABHO c1csc(C[NH+]2CCC3(CCN(Cc4cccnc4)CC3)CC2)c1 ZINC000096047193 563978193 /nfs/dbraw/zinc/97/81/93/563978193.db2.gz RPUADZYWQOMXDK-UHFFFAOYSA-N 1 3 341.524 4.021 40 0 EIABHO CC[NH+](CC)CCC[C@@H](C)Nc1ccnc2ccc(N(C)C)cc21 ZINC000001706377 209784962 /nfs/dbraw/zinc/78/49/62/209784962.db2.gz CEDFPKBDFUAJEI-MRXNPFEDSA-N 1 3 328.504 4.223 40 0 EIABHO Cc1ccc(C[NH+]2CCC3(CCN(Cc4ccco4)CC3)CC2)cc1 ZINC000096047253 563978199 /nfs/dbraw/zinc/97/81/99/563978199.db2.gz RKQIGSYCHSBAGO-UHFFFAOYSA-N 1 3 338.495 4.466 40 0 EIABHO Cc1ccc(C[NH+]2CCC3(CCN(Cc4ccoc4)CC3)CC2)cc1 ZINC000096047255 563978155 /nfs/dbraw/zinc/97/81/55/563978155.db2.gz AVGBSWRZSVQKEM-UHFFFAOYSA-N 1 3 338.495 4.466 40 0 EIABHO C[N@H+](Cc1ccco1)[C@H]1CCC12CCN(Cc1ccc(F)cc1)CC2 ZINC000096051563 563978606 /nfs/dbraw/zinc/97/86/06/563978606.db2.gz CGBXQOQMSCQQNC-FQEVSTJZSA-N 1 3 342.458 4.295 40 0 EIABHO C[N@@H+](Cc1ccco1)[C@H]1CCC12CCN(Cc1ccc(F)cc1)CC2 ZINC000096051563 563978607 /nfs/dbraw/zinc/97/86/07/563978607.db2.gz CGBXQOQMSCQQNC-FQEVSTJZSA-N 1 3 342.458 4.295 40 0 EIABHO C[N@H+](Cc1ccco1)[C@@H]1CCC12CCN(Cc1ccc(F)cc1)CC2 ZINC000096051562 563978583 /nfs/dbraw/zinc/97/85/83/563978583.db2.gz CGBXQOQMSCQQNC-HXUWFJFHSA-N 1 3 342.458 4.295 40 0 EIABHO C[N@@H+](Cc1ccco1)[C@@H]1CCC12CCN(Cc1ccc(F)cc1)CC2 ZINC000096051562 563978584 /nfs/dbraw/zinc/97/85/84/563978584.db2.gz CGBXQOQMSCQQNC-HXUWFJFHSA-N 1 3 342.458 4.295 40 0 EIABHO C[NH2+]C1CCC2(CC1)CN(CC1=CCCCC1)Cc1ccccc1O2 ZINC000019591983 212048525 /nfs/dbraw/zinc/04/85/25/212048525.db2.gz BTRCVMDRNSTGIH-UHFFFAOYSA-N 1 3 340.511 4.282 40 0 EIABHO CC[NH+](CC)CCC[C@H](C)Nc1c(C)cnc2cc(OC)ccc21 ZINC000001729634 563407934 /nfs/dbraw/zinc/40/79/34/563407934.db2.gz KCQTYUFADUWGIA-INIZCTEOSA-N 1 3 329.488 4.474 40 0 EIABHO c1csc(C[N@H+]2CCC3(C2)CCN(Cc2ccsc2)CC3)c1 ZINC000096046525 563978061 /nfs/dbraw/zinc/97/80/61/563978061.db2.gz XRJLAKGITVAECC-UHFFFAOYSA-N 1 3 332.538 4.298 40 0 EIABHO c1csc(C[N@@H+]2CCC3(C2)CCN(Cc2ccsc2)CC3)c1 ZINC000096046525 563978062 /nfs/dbraw/zinc/97/80/62/563978062.db2.gz XRJLAKGITVAECC-UHFFFAOYSA-N 1 3 332.538 4.298 40 0 EIABHO CC[NH+](CC)CCCNc1c2cc(OC)ccc2nc2c1CCCC2 ZINC000001873674 563415226 /nfs/dbraw/zinc/41/52/26/563415226.db2.gz KMRNEKZHJGGXRD-UHFFFAOYSA-N 1 3 341.499 4.266 40 0 EIABHO CN(C)CCC[NH2+]Cc1c(OCc2ccccc2)ccc2ccccc21 ZINC000008373821 563627884 /nfs/dbraw/zinc/62/78/84/563627884.db2.gz BIFFSOMUKJCBFJ-UHFFFAOYSA-N 1 3 348.490 4.460 40 0 EIABHO c1csc(C[NH+]2CCC3(CCN(Cc4ccncc4)CC3)CC2)c1 ZINC000096047194 563978174 /nfs/dbraw/zinc/97/81/74/563978174.db2.gz ODZALOTUMCKRNK-UHFFFAOYSA-N 1 3 341.524 4.021 40 0 EIABHO CN(Cc1ccco1)[C@H]1CCC12CC[NH+](Cc1cccs1)CC2 ZINC000096051547 563978555 /nfs/dbraw/zinc/97/85/55/563978555.db2.gz ILZKYFXQHSASMM-SFHVURJKSA-N 1 3 330.497 4.218 40 0 EIABHO C[N@H+](CC1=CCCCC1)C1CCC2(CC1)CNCc1ccccc1O2 ZINC000257343761 564055804 /nfs/dbraw/zinc/05/58/04/564055804.db2.gz ZUHNFPGLJABTGP-UHFFFAOYSA-N 1 3 340.511 4.282 40 0 EIABHO C[N@@H+](CC1=CCCCC1)C1CCC2(CC1)CNCc1ccccc1O2 ZINC000257343761 564055805 /nfs/dbraw/zinc/05/58/05/564055805.db2.gz ZUHNFPGLJABTGP-UHFFFAOYSA-N 1 3 340.511 4.282 40 0 EIABHO Cc1ccc(C[NH+]2CCC3(CCN(Cc4ccncc4)CC3)CC2)cc1 ZINC000096047265 563978197 /nfs/dbraw/zinc/97/81/97/563978197.db2.gz TUFLNIQVRVZRSC-UHFFFAOYSA-N 1 3 349.522 4.268 40 0 EIABHO Cc1ccc(C[N@@H+]2CCCC3(CCN(Cc4ccccn4)CC3)C2)cc1 ZINC000096047380 563978247 /nfs/dbraw/zinc/97/82/47/563978247.db2.gz QMFKWIIUOZKBIO-UHFFFAOYSA-N 1 3 349.522 4.268 40 0 EIABHO Cc1ccc(C[N@H+]2CCCC3(CCN(Cc4ccccn4)CC3)C2)cc1 ZINC000096047380 563978248 /nfs/dbraw/zinc/97/82/48/563978248.db2.gz QMFKWIIUOZKBIO-UHFFFAOYSA-N 1 3 349.522 4.268 40 0 EIABHO C[N@H+](C[C@H]1CC=CCC1)C1CCC2(CC1)CNCc1ccccc1O2 ZINC000019585968 212046587 /nfs/dbraw/zinc/04/65/87/212046587.db2.gz SABHVRWHBUEVHB-NLMOZGTASA-N 1 3 340.511 4.138 40 0 EIABHO C[N@@H+](C[C@H]1CC=CCC1)C1CCC2(CC1)CNCc1ccccc1O2 ZINC000019585968 212046589 /nfs/dbraw/zinc/04/65/89/212046589.db2.gz SABHVRWHBUEVHB-NLMOZGTASA-N 1 3 340.511 4.138 40 0 EIABHO c1cc(C[NH+]2CCC3(CCN(Cc4ccccn4)CC3)CC2)cs1 ZINC000096047197 563978201 /nfs/dbraw/zinc/97/82/01/563978201.db2.gz MEWSUUIACAIAMC-UHFFFAOYSA-N 1 3 341.524 4.021 40 0 EIABHO CN(Cc1ccco1)[C@H]1CCC12CC[NH+](Cc1ccsc1)CC2 ZINC000096051551 563978649 /nfs/dbraw/zinc/97/86/49/563978649.db2.gz IJCPROVHLAQASS-SFHVURJKSA-N 1 3 330.497 4.218 40 0 EIABHO CC[NH+](CC)CCC[C@H](C)Nc1ccnc2ccc(N(C)C)cc21 ZINC000005572626 563540792 /nfs/dbraw/zinc/54/07/92/563540792.db2.gz CEDFPKBDFUAJEI-INIZCTEOSA-N 1 3 328.504 4.223 40 0 EIABHO Cc1ccc(C[N@@H+]2CCCC3(CCN(Cc4ccoc4)CC3)C2)cc1 ZINC000096047373 563978240 /nfs/dbraw/zinc/97/82/40/563978240.db2.gz DLWQZDBWVAOXCT-UHFFFAOYSA-N 1 3 338.495 4.466 40 0 EIABHO Cc1ccc(C[N@H+]2CCCC3(CCN(Cc4ccoc4)CC3)C2)cc1 ZINC000096047373 563978241 /nfs/dbraw/zinc/97/82/41/563978241.db2.gz DLWQZDBWVAOXCT-UHFFFAOYSA-N 1 3 338.495 4.466 40 0 EIABHO Cc1ccc(C[N@@H+]2CCCC3(CCN(Cc4cccnc4)CC3)C2)cc1 ZINC000096047381 563978263 /nfs/dbraw/zinc/97/82/63/563978263.db2.gz PVKSZVIRKPMQLP-UHFFFAOYSA-N 1 3 349.522 4.268 40 0 EIABHO Cc1ccc(C[N@H+]2CCCC3(CCN(Cc4cccnc4)CC3)C2)cc1 ZINC000096047381 563978264 /nfs/dbraw/zinc/97/82/64/563978264.db2.gz PVKSZVIRKPMQLP-UHFFFAOYSA-N 1 3 349.522 4.268 40 0 EIABHO CN(Cc1ccco1)[C@@H]1CCC12CC[NH+](Cc1cccs1)CC2 ZINC000096051546 563978641 /nfs/dbraw/zinc/97/86/41/563978641.db2.gz ILZKYFXQHSASMM-GOSISDBHSA-N 1 3 330.497 4.218 40 0 EIABHO CCN(CC)CCC[NH2+][C@H](Cc1ccccc1)c1ccc(OC)cc1 ZINC000006381925 563566584 /nfs/dbraw/zinc/56/65/84/563566584.db2.gz UGSIHPYVIZOQIU-JOCHJYFZSA-N 1 3 340.511 4.301 40 0 EIABHO CCOc1ccc(/C=C/c2cc[n+](C)cc2)cc1CN1CCCCC1 ZINC000005002294 210357870 /nfs/dbraw/zinc/35/78/70/210357870.db2.gz YLCSCJISSHWCBB-BQYQJAHWSA-N 1 3 337.487 4.066 40 0 EIABHO c1csc(CN2CCC3(CC[N@H+](Cc4cccs4)C3)CC2)c1 ZINC000096046523 563978045 /nfs/dbraw/zinc/97/80/45/563978045.db2.gz KETKWVYJXFCKSA-UHFFFAOYSA-N 1 3 332.538 4.298 40 0 EIABHO c1csc(CN2CCC3(CC[N@@H+](Cc4cccs4)C3)CC2)c1 ZINC000096046523 563978046 /nfs/dbraw/zinc/97/80/46/563978046.db2.gz KETKWVYJXFCKSA-UHFFFAOYSA-N 1 3 332.538 4.298 40 0 EIABHO C[N@H+](C[C@@H]1CC=CCC1)C1CCC2(CC1)CNCc1ccccc1O2 ZINC000019585970 212047646 /nfs/dbraw/zinc/04/76/46/212047646.db2.gz SABHVRWHBUEVHB-HOHBBMLPSA-N 1 3 340.511 4.138 40 0 EIABHO C[N@@H+](C[C@@H]1CC=CCC1)C1CCC2(CC1)CNCc1ccccc1O2 ZINC000019585970 212047650 /nfs/dbraw/zinc/04/76/50/212047650.db2.gz SABHVRWHBUEVHB-HOHBBMLPSA-N 1 3 340.511 4.138 40 0 EIABHO Cc1ccc(CN2CCC3(CC[N@H+](Cc4cccs4)C3)CC2)o1 ZINC000096046528 563978121 /nfs/dbraw/zinc/97/81/21/563978121.db2.gz SIIQLHCHSWKCQM-UHFFFAOYSA-N 1 3 330.497 4.138 40 0 EIABHO Cc1ccc(CN2CCC3(CC[N@@H+](Cc4cccs4)C3)CC2)o1 ZINC000096046528 563978122 /nfs/dbraw/zinc/97/81/22/563978122.db2.gz SIIQLHCHSWKCQM-UHFFFAOYSA-N 1 3 330.497 4.138 40 0 EIABHO Cc1ccc(C[NH+]2CCC3(CCN(Cc4cccnc4)CC3)CC2)cc1 ZINC000096047264 563978163 /nfs/dbraw/zinc/97/81/63/563978163.db2.gz XYBSWCDFERPOOP-UHFFFAOYSA-N 1 3 349.522 4.268 40 0 EIABHO c1csc(C[NH+]2CCC3(CCN(Cc4ccccn4)CC3)CC2)c1 ZINC000096047192 563978211 /nfs/dbraw/zinc/97/82/11/563978211.db2.gz OUTHWCHNRNZXEY-UHFFFAOYSA-N 1 3 341.524 4.021 40 0 EIABHO