smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Fc1cccc(Nc2nc(C3CC[NH2+]CC3)c3ccccn32)c1 ZINC000019399766 182122048 /nfs/dbraw/zinc/12/20/48/182122048.db2.gz SCBIJQQNKSBAFZ-UHFFFAOYSA-N 1 3 310.376 3.684 40 0 DHABHO Cc1ccccc1O[C@@H]1CCCC[C@@H]1N[C@@H]1CCCC[C@@H]1[NH3+] ZINC000218867772 563945568 /nfs/dbraw/zinc/94/55/68/563945568.db2.gz DIKKZBGQGPTGNT-MJQMVNBJSA-N 1 3 302.462 3.545 40 0 DHABHO Fc1cccc(Nc2nc([C@H]3CCC[NH2+]C3)c3ccccn32)c1 ZINC000019399763 182121437 /nfs/dbraw/zinc/12/14/37/182121437.db2.gz IGERENJSGJNYLS-ZDUSSCGKSA-N 1 3 310.376 3.684 40 0 DHABHO Cc1noc(C)c1CN1CCC2(CCC[N@@H+](CC(C)C)C2)CC1 ZINC000096071843 563532428 /nfs/dbraw/zinc/53/24/28/563532428.db2.gz INRCADLVTSNDSO-UHFFFAOYSA-N 1 3 319.493 3.625 40 0 DHABHO Cc1noc(C)c1CN1CCC2(CCC[N@H+](CC(C)C)C2)CC1 ZINC000096071843 563532433 /nfs/dbraw/zinc/53/24/33/563532433.db2.gz INRCADLVTSNDSO-UHFFFAOYSA-N 1 3 319.493 3.625 40 0 DHABHO Cc1ccccc1O[C@@H]1CCCC[C@@H]1N[C@H]1CCCC[C@H]1[NH3+] ZINC000242463728 257120819 /nfs/dbraw/zinc/12/08/19/257120819.db2.gz DIKKZBGQGPTGNT-VUHPKUFZSA-N 1 3 302.462 3.545 40 0 DHABHO c1csc(C[N@H+]2CCC3(C2)CCN(Cc2ccoc2)CC3)c1 ZINC000096046524 563532002 /nfs/dbraw/zinc/53/20/02/563532002.db2.gz LFXUDSUQBOCIMU-UHFFFAOYSA-N 1 3 316.470 3.829 40 0 DHABHO c1csc(C[N@@H+]2CCC3(C2)CCN(Cc2ccoc2)CC3)c1 ZINC000096046524 563532005 /nfs/dbraw/zinc/53/20/05/563532005.db2.gz LFXUDSUQBOCIMU-UHFFFAOYSA-N 1 3 316.470 3.829 40 0 DHABHO Cc1ccc2c(c1)C[NH2+]CC1(CCN(Cc3ccccc3)CC1)O2 ZINC000019219568 182108192 /nfs/dbraw/zinc/10/81/92/182108192.db2.gz QUXRDWZIBPRQKQ-UHFFFAOYSA-N 1 3 322.452 3.512 40 0 DHABHO Cc1ccccc1O[C@H]1CCCC[C@@H]1N[C@@H]1CCCC[C@@H]1[NH3+] ZINC000218867846 563945600 /nfs/dbraw/zinc/94/56/00/563945600.db2.gz DIKKZBGQGPTGNT-ZMMAXQRCSA-N 1 3 302.462 3.545 40 0 DHABHO Cc1ccc(CN2CCC3(CC2)C[N@H+](C)Cc2ccccc23)o1 ZINC000096242597 563536643 /nfs/dbraw/zinc/53/66/43/563536643.db2.gz FPDQNKTUFNBEGT-UHFFFAOYSA-N 1 3 310.441 3.567 40 0 DHABHO Cc1ccc(CN2CCC3(CC2)C[N@@H+](C)Cc2ccccc23)o1 ZINC000096242597 563536646 /nfs/dbraw/zinc/53/66/46/563536646.db2.gz FPDQNKTUFNBEGT-UHFFFAOYSA-N 1 3 310.441 3.567 40 0 DHABHO c1ccc(CN2CCC[C@@]3(CC2)C[NH2+]Cc2ccccc2O3)cc1 ZINC000072394523 191149771 /nfs/dbraw/zinc/14/97/71/191149771.db2.gz HGUVJQWYQSMLET-OAQYLSRUSA-N 1 3 322.452 3.594 40 0 DHABHO COc1cccc(Nc2nc(C3CC[NH2+]CC3)c3ccccn32)c1 ZINC000019565933 182129940 /nfs/dbraw/zinc/12/99/40/182129940.db2.gz COYZJWDKCBVPQP-UHFFFAOYSA-N 1 3 322.412 3.554 40 0 DHABHO C[N@H+](Cc1ccco1)[C@H]1CCC12CCN(Cc1ccoc1)CC2 ZINC000096051549 563532578 /nfs/dbraw/zinc/53/25/78/563532578.db2.gz YSJOEEVONOSNIU-SFHVURJKSA-N 1 3 314.429 3.749 40 0 DHABHO C[N@@H+](Cc1ccco1)[C@H]1CCC12CCN(Cc1ccoc1)CC2 ZINC000096051549 563532580 /nfs/dbraw/zinc/53/25/80/563532580.db2.gz YSJOEEVONOSNIU-SFHVURJKSA-N 1 3 314.429 3.749 40 0 DHABHO Cc1ccccc1O[C@@H]1CCCC[C@H]1N[C@@H]1CCCC[C@@H]1[NH3+] ZINC000218867907 563945607 /nfs/dbraw/zinc/94/56/07/563945607.db2.gz DIKKZBGQGPTGNT-DODZYUBVSA-N 1 3 302.462 3.545 40 0 DHABHO Cc1ccccc1O[C@@H]1CCCC[C@@H]1N[C@@H]1CCCC[C@H]1[NH3+] ZINC000242463730 257120794 /nfs/dbraw/zinc/12/07/94/257120794.db2.gz DIKKZBGQGPTGNT-VXIBKDFQSA-N 1 3 302.462 3.545 40 0 DHABHO COc1ccc(CN2C[C@H]3c4ccccc4[C@H]([NH+](C)C)[C@H]3C2)cc1 ZINC000096058314 563532802 /nfs/dbraw/zinc/53/28/02/563532802.db2.gz PTOULLKYIUEFKL-ACRUOGEOSA-N 1 3 322.452 3.527 40 0 DHABHO CN(C)Cc1c(-c2ccccc2)c(C[NH+](C)C)c2ccccn21 ZINC000001720406 563293326 /nfs/dbraw/zinc/29/33/26/563293326.db2.gz AOJYEITZYSAMRO-UHFFFAOYSA-N 1 3 307.441 3.730 40 0 DHABHO COc1cccc(Nc2nc([C@@H]3CCC[NH2+]C3)c3ccccn32)c1 ZINC000019565927 182130547 /nfs/dbraw/zinc/13/05/47/182130547.db2.gz WMNOPXDUVADHSY-CQSZACIVSA-N 1 3 322.412 3.554 40 0 DHABHO Cc1ccccc1O[C@@H]1CCCC[C@@H]1N[C@H]1CCCC[C@@H]1[NH3+] ZINC000242463726 257120797 /nfs/dbraw/zinc/12/07/97/257120797.db2.gz DIKKZBGQGPTGNT-LSTDLKDCSA-N 1 3 302.462 3.545 40 0 DHABHO COc1cccc(Nc2nc([C@H]3CCC[NH2+]C3)c3ccccn32)c1 ZINC000019565930 182130479 /nfs/dbraw/zinc/13/04/79/182130479.db2.gz WMNOPXDUVADHSY-AWEZNQCLSA-N 1 3 322.412 3.554 40 0 DHABHO Cc1ccc(C[C@H]2C[N@H+](C)CC[C@H]2NCc2ccccc2)cc1 ZINC000034797524 563452035 /nfs/dbraw/zinc/45/20/35/563452035.db2.gz XEDADXIAJZKBRM-LEWJYISDSA-N 1 3 308.469 3.648 40 0 biogenic DHABHO Cc1ccc(C[C@H]2C[N@@H+](C)CC[C@H]2NCc2ccccc2)cc1 ZINC000034797524 563452037 /nfs/dbraw/zinc/45/20/37/563452037.db2.gz XEDADXIAJZKBRM-LEWJYISDSA-N 1 3 308.469 3.648 40 0 biogenic DHABHO CC[NH+]1CCC2(C[C@H](NCc3ccncc3)c3ccccc32)CC1 ZINC000096090456 563533054 /nfs/dbraw/zinc/53/30/54/563533054.db2.gz RZPKUFLFLMNXFY-FQEVSTJZSA-N 1 3 321.468 3.670 40 0 DHABHO CC[NH+]1CCC2(C[C@@H](NCc3ccncc3)c3ccccc32)CC1 ZINC000096090457 563533523 /nfs/dbraw/zinc/53/35/23/563533523.db2.gz RZPKUFLFLMNXFY-HXUWFJFHSA-N 1 3 321.468 3.670 40 0 DHABHO C[NH+]1CCC2(CC1)CN(Cc1cccs1)Cc1ccccc12 ZINC000096242384 563536427 /nfs/dbraw/zinc/53/64/27/563536427.db2.gz KQNJCSBDFWAVIV-UHFFFAOYSA-N 1 3 312.482 3.727 40 0 DHABHO C[NH2+]CCC1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000015424027 182001801 /nfs/dbraw/zinc/00/18/01/182001801.db2.gz QUADOSXTLLXKMT-UHFFFAOYSA-N 1 3 300.368 3.527 40 0 DHABHO Fc1cccc(Nc2nc([C@@H]3CCC[NH2+]C3)c3ccccn32)c1 ZINC000019399761 182122014 /nfs/dbraw/zinc/12/20/14/182122014.db2.gz IGERENJSGJNYLS-CYBMUJFWSA-N 1 3 310.376 3.684 40 0 DHABHO CN1CCC2(CC1)C[N@H+](Cc1ccccc1)Cc1ccccc1O2 ZINC000019588428 182132144 /nfs/dbraw/zinc/13/21/44/182132144.db2.gz LGYZVQWVAZVFAJ-UHFFFAOYSA-N 1 3 322.452 3.546 40 0 DHABHO CN1CCC2(CC1)C[N@@H+](Cc1ccccc1)Cc1ccccc1O2 ZINC000019588428 182132146 /nfs/dbraw/zinc/13/21/46/182132146.db2.gz LGYZVQWVAZVFAJ-UHFFFAOYSA-N 1 3 322.452 3.546 40 0 DHABHO C[N@H+](Cc1ccco1)[C@H]1CCC12CCN(Cc1ccco1)CC2 ZINC000096051545 563532788 /nfs/dbraw/zinc/53/27/88/563532788.db2.gz BOSOMMKZXZCNGS-SFHVURJKSA-N 1 3 314.429 3.749 40 0 DHABHO C[N@@H+](Cc1ccco1)[C@H]1CCC12CCN(Cc1ccco1)CC2 ZINC000096051545 563532790 /nfs/dbraw/zinc/53/27/90/563532790.db2.gz BOSOMMKZXZCNGS-SFHVURJKSA-N 1 3 314.429 3.749 40 0 DHABHO Cc1cc(N2CC[NH2+]CC2)c2cc(Oc3ccccc3)ccc2n1 ZINC000225322075 563752090 /nfs/dbraw/zinc/75/20/90/563752090.db2.gz QTXDVOIXAVHWNU-UHFFFAOYSA-N 1 3 319.408 3.745 40 0 DHABHO c1ccc(CN2CCC[C@]3(CC2)C[NH2+]Cc2ccccc2O3)cc1 ZINC000072394524 191149149 /nfs/dbraw/zinc/14/91/49/191149149.db2.gz HGUVJQWYQSMLET-NRFANRHFSA-N 1 3 322.452 3.594 40 0 DHABHO COc1ccc(/C=C/c2cc[n+](C)cc2)cc1CN1CCCCC1 ZINC000005002268 563623623 /nfs/dbraw/zinc/62/36/23/563623623.db2.gz WZVICSFMUMGMEG-VOTSOKGWSA-N 1 3 323.460 3.676 40 0 DHABHO Cc1ccc(CN2C[C@H]3c4ccccc4[C@H]([NH+](C)C)[C@H]3C2)s1 ZINC000096058312 563532215 /nfs/dbraw/zinc/53/22/15/563532215.db2.gz RIHOELGKHNDUPQ-FHWLQOOXSA-N 1 3 312.482 3.888 40 0 DHABHO Cc1ccccc1O[C@H]1CCCC[C@H]1N[C@@H]1CCCC[C@@H]1[NH3+] ZINC000218867968 563945449 /nfs/dbraw/zinc/94/54/49/563945449.db2.gz DIKKZBGQGPTGNT-FAJBIJEISA-N 1 3 302.462 3.545 40 0 DHABHO C[N@H+](Cc1ccco1)[C@@H]1CCC12CCN(Cc1ccoc1)CC2 ZINC000096051548 563532132 /nfs/dbraw/zinc/53/21/32/563532132.db2.gz YSJOEEVONOSNIU-GOSISDBHSA-N 1 3 314.429 3.749 40 0 DHABHO C[N@@H+](Cc1ccco1)[C@@H]1CCC12CCN(Cc1ccoc1)CC2 ZINC000096051548 563532135 /nfs/dbraw/zinc/53/21/35/563532135.db2.gz YSJOEEVONOSNIU-GOSISDBHSA-N 1 3 314.429 3.749 40 0 DHABHO C[N@H+](Cc1ccco1)[C@@H]1CCC12CCN(Cc1ccco1)CC2 ZINC000096051544 563532158 /nfs/dbraw/zinc/53/21/58/563532158.db2.gz BOSOMMKZXZCNGS-GOSISDBHSA-N 1 3 314.429 3.749 40 0 DHABHO C[N@@H+](Cc1ccco1)[C@@H]1CCC12CCN(Cc1ccco1)CC2 ZINC000096051544 563532160 /nfs/dbraw/zinc/53/21/60/563532160.db2.gz BOSOMMKZXZCNGS-GOSISDBHSA-N 1 3 314.429 3.749 40 0 DHABHO COc1ccc(/C=C/c2cccc[n+]2C)cc1CN1CCCCC1 ZINC000005002316 563623552 /nfs/dbraw/zinc/62/35/52/563623552.db2.gz INNFPLULVBJYEQ-PKNBQFBNSA-N 1 3 323.460 3.676 40 0 DHABHO