smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Fc1cccc(Nc2[nH+]c(C3CC[NH2+]CC3)c3ccccn32)c1 ZINC000019399766 182122046 /nfs/dbraw/zinc/12/20/46/182122046.db2.gz SCBIJQQNKSBAFZ-UHFFFAOYSA-N 2 0 310.376 3.684 40 0 DHABRP Cc1ccccc1O[C@@H]1CCCC[C@@H]1[NH2+][C@@H]1CCCC[C@@H]1[NH3+] ZINC000218867772 563945566 /nfs/dbraw/zinc/94/55/66/563945566.db2.gz DIKKZBGQGPTGNT-MJQMVNBJSA-N 2 0 302.462 3.545 40 0 DHABRP Fc1cccc(Nc2[nH+]c([C@H]3CCC[NH2+]C3)c3ccccn32)c1 ZINC000019399763 182121433 /nfs/dbraw/zinc/12/14/33/182121433.db2.gz IGERENJSGJNYLS-ZDUSSCGKSA-N 2 0 310.376 3.684 40 0 DHABRP Cc1noc(C)c1C[NH+]1CCC2(CCC[N@@H+](CC(C)C)C2)CC1 ZINC000096071843 563532419 /nfs/dbraw/zinc/53/24/19/563532419.db2.gz INRCADLVTSNDSO-UHFFFAOYSA-N 2 0 319.493 3.625 40 0 DHABRP Cc1ccccc1O[C@@H]1CCCC[C@@H]1[NH2+][C@H]1CCCC[C@H]1[NH3+] ZINC000242463728 257120816 /nfs/dbraw/zinc/12/08/16/257120816.db2.gz DIKKZBGQGPTGNT-VUHPKUFZSA-N 2 0 302.462 3.545 40 0 DHABRP Cc1cn(C)c([C@@H]2CC[N@@H+](Cc3cccc(OC(C)C)c3)C2)n1 ZINC000257210508 563789503 /nfs/dbraw/zinc/78/95/03/563789503.db2.gz BUYJOULVWLADLA-QGZVFWFLSA-N 2 0 313.445 3.505 40 0 DHABRP [NH3+]CCCN(CCC[NH3+])CC1CCCCCCCCCCC1 ZINC000255187682 563927637 /nfs/dbraw/zinc/92/76/37/563927637.db2.gz GCRNPYVUJNMGDX-UHFFFAOYSA-N 2 0 311.558 3.907 40 0 DHABRP c1csc(C[N@@H+]2CCC3(C2)CC[NH+](Cc2ccoc2)CC3)c1 ZINC000096046524 563531993 /nfs/dbraw/zinc/53/19/93/563531993.db2.gz LFXUDSUQBOCIMU-UHFFFAOYSA-N 2 0 316.470 3.829 40 0 DHABRP C[NH+]1CCC2(CC[N@H+](Cc3ccc(C(F)(F)F)cc3)C2)CC1 ZINC000096268559 563536465 /nfs/dbraw/zinc/53/64/65/563536465.db2.gz HSFOUGDFPBXKSC-UHFFFAOYSA-N 2 0 312.379 3.623 40 0 DHABRP COc1ccc2[nH]c(C[N@@H+]3CCC[C@@H](c4nc(C)c[nH]4)C3)cc2c1 ZINC000257207746 563789610 /nfs/dbraw/zinc/78/96/10/563789610.db2.gz BJBCZLMOALORBA-CQSZACIVSA-N 2 0 324.428 3.588 40 0 DHABRP Cc1ccc2c(c1)C[NH2+]CC1(CC[NH+](Cc3ccccc3)CC1)O2 ZINC000019219568 182108190 /nfs/dbraw/zinc/10/81/90/182108190.db2.gz QUXRDWZIBPRQKQ-UHFFFAOYSA-N 2 0 322.452 3.512 40 0 DHABRP Cc1ccccc1O[C@H]1CCCC[C@@H]1[NH2+][C@@H]1CCCC[C@@H]1[NH3+] ZINC000218867846 563945598 /nfs/dbraw/zinc/94/55/98/563945598.db2.gz DIKKZBGQGPTGNT-ZMMAXQRCSA-N 2 0 302.462 3.545 40 0 DHABRP [NH3+][C@@]12C[C@@H]3C[C@@H](CC([C@@]45C[C@H]6C[C@@H](C4)C[C@]([NH3+])(C6)C5)(C3)C1)C2 ZINC000100069359 193794582 /nfs/dbraw/zinc/79/45/82/193794582.db2.gz SOKRCBPOBAYQBS-KYMAQGJCSA-N 2 0 300.490 3.582 40 0 DHABRP C[NH2+]CCC[NH2+]Cc1cccc(OCc2ccc(Cl)cc2)c1 ZINC000008377178 563346564 /nfs/dbraw/zinc/34/65/64/563346564.db2.gz OSWCTNLVSYTRHK-UHFFFAOYSA-N 2 0 318.848 3.618 40 0 DHABRP Cc1ccc(C[NH+]2CCC3(CC2)C[N@H+](C)Cc2ccccc23)o1 ZINC000096242597 563536637 /nfs/dbraw/zinc/53/66/37/563536637.db2.gz FPDQNKTUFNBEGT-UHFFFAOYSA-N 2 0 310.441 3.567 40 0 DHABRP C[N@@H+]1C[C@@H]2C[NH+](Cc3ccccc3)[C@@H](CCc3ccccc3)[C@@H]2C1 ZINC000409427907 1014596645 /nfs/dbraw/zinc/59/66/45/1014596645.db2.gz CUJWSDNZRFHQRJ-VSKRKVRLSA-N 2 0 320.480 3.681 40 0 DHABRP c1ccc(C[N@@H+]2CCC[C@@]3(CC2)C[NH2+]Cc2ccccc2O3)cc1 ZINC000072394523 191149767 /nfs/dbraw/zinc/14/97/67/191149767.db2.gz HGUVJQWYQSMLET-OAQYLSRUSA-N 2 0 322.452 3.594 40 0 DHABRP COc1cccc(Nc2[nH+]c(C3CC[NH2+]CC3)c3ccccn32)c1 ZINC000019565933 182129937 /nfs/dbraw/zinc/12/99/37/182129937.db2.gz COYZJWDKCBVPQP-UHFFFAOYSA-N 2 0 322.412 3.554 40 0 DHABRP Clc1ccccc1-c1ccc(C[NH2+]CC2CC[NH2+]CC2)o1 ZINC000020508351 182225563 /nfs/dbraw/zinc/22/55/63/182225563.db2.gz HXDMFBORDZSTBN-UHFFFAOYSA-N 2 0 304.821 3.689 40 0 DHABRP C[N@@H+]1C[C@@H]2C[NH+](Cc3ccccc3)[C@H](CCc3ccccc3)[C@H]2C1 ZINC000409427896 1014597010 /nfs/dbraw/zinc/59/70/10/1014597010.db2.gz CUJWSDNZRFHQRJ-BHIFYINESA-N 2 0 320.480 3.681 40 0 DHABRP C[N@H+](Cc1ccco1)[C@H]1CCC12CC[NH+](Cc1ccoc1)CC2 ZINC000096051549 563532573 /nfs/dbraw/zinc/53/25/73/563532573.db2.gz YSJOEEVONOSNIU-SFHVURJKSA-N 2 0 314.429 3.749 40 0 DHABRP Cc1ccccc1O[C@@H]1CCCC[C@H]1[NH2+][C@@H]1CCCC[C@@H]1[NH3+] ZINC000218867907 563945605 /nfs/dbraw/zinc/94/56/05/563945605.db2.gz DIKKZBGQGPTGNT-DODZYUBVSA-N 2 0 302.462 3.545 40 0 DHABRP Cc1cc2ccccc2c[n+]1CC[n+]1cc2ccccc2cc1C ZINC000001665868 563290084 /nfs/dbraw/zinc/29/00/84/563290084.db2.gz CYZINKWGJGRAKP-UHFFFAOYSA-N 2 0 314.432 3.885 40 0 DHABRP C[N@@H+]1C[C@@H]2C[NH+](Cc3ccccc3)[C@@H](CCc3ccccc3)[C@H]2C1 ZINC000409427905 1014597225 /nfs/dbraw/zinc/59/72/25/1014597225.db2.gz CUJWSDNZRFHQRJ-FSSWDIPSSA-N 2 0 320.480 3.681 40 0 DHABRP Cc1ccccc1O[C@@H]1CCCC[C@@H]1[NH2+][C@@H]1CCCC[C@H]1[NH3+] ZINC000242463730 257120792 /nfs/dbraw/zinc/12/07/92/257120792.db2.gz DIKKZBGQGPTGNT-VXIBKDFQSA-N 2 0 302.462 3.545 40 0 DHABRP CN(CCC[NH2+]C1CCCCC1)CCC[NH2+]C1CCCCC1 ZINC000255189364 1026267248 /nfs/dbraw/zinc/26/72/48/1026267248.db2.gz PIDPGZGNIYMRIT-UHFFFAOYSA-N 2 0 309.542 3.543 40 0 DHABRP c1ccc2c(c1)ccc[n+]2CCC[n+]1cccc2ccccc21 ZINC000001668734 563290094 /nfs/dbraw/zinc/29/00/94/563290094.db2.gz XKOPPJJSUOIQCM-UHFFFAOYSA-N 2 0 300.405 3.658 40 0 DHABRP C[NH+](C)Cc1c2ccccn2c(C[NH+](C)C)c1-c1ccccc1 ZINC000001720406 563293323 /nfs/dbraw/zinc/29/33/23/563293323.db2.gz AOJYEITZYSAMRO-UHFFFAOYSA-N 2 0 307.441 3.730 40 0 DHABRP CC(C)C[NH+](CC(C)C)CC(O)C[NH+](CC(C)C)CC(C)C ZINC000001667345 1024538743 /nfs/dbraw/zinc/53/87/43/1024538743.db2.gz GEGIFYWYTWIGPF-UHFFFAOYSA-N 2 0 314.558 3.575 40 0 DHABRP COc1cccc(Nc2[nH+]c([C@@H]3CCC[NH2+]C3)c3ccccn32)c1 ZINC000019565927 182130544 /nfs/dbraw/zinc/13/05/44/182130544.db2.gz WMNOPXDUVADHSY-CQSZACIVSA-N 2 0 322.412 3.554 40 0 DHABRP C[NH2+]CCC[NH2+]Cc1cccc(OCc2ccccc2Cl)c1 ZINC000008377193 563346513 /nfs/dbraw/zinc/34/65/13/563346513.db2.gz HENVKVNUFDMFSQ-UHFFFAOYSA-N 2 0 318.848 3.618 40 0 DHABRP c1csc(C[NH+]2CCC3(CC2)CC[NH+](CC2CC2)CC3)c1 ZINC000096047195 563532688 /nfs/dbraw/zinc/53/26/88/563532688.db2.gz MTLKPNQOCYSWMK-UHFFFAOYSA-N 2 0 304.503 3.836 40 0 DHABRP Cc1ccccc1O[C@@H]1CCCC[C@@H]1[NH2+][C@H]1CCCC[C@@H]1[NH3+] ZINC000242463726 257120795 /nfs/dbraw/zinc/12/07/95/257120795.db2.gz DIKKZBGQGPTGNT-LSTDLKDCSA-N 2 0 302.462 3.545 40 0 DHABRP COc1ccc2[nH]c(C[N@@H+]3CCC[C@H](c4nc(C)c[nH]4)C3)cc2c1 ZINC000257207745 563789550 /nfs/dbraw/zinc/78/95/50/563789550.db2.gz BJBCZLMOALORBA-AWEZNQCLSA-N 2 0 324.428 3.588 40 0 DHABRP c1ccc(C(c2ccccc2)[NH+]2CC(C3CC[NH2+]CC3)C2)cc1 ZINC000138661859 563923510 /nfs/dbraw/zinc/92/35/10/563923510.db2.gz OUZJOPREDFXUSB-UHFFFAOYSA-N 2 0 306.453 3.707 40 0 DHABRP C=Cc1cc[n+](Cc2ccc(C[n+]3ccc(C=C)cc3)cc2)cc1 ZINC000001703761 180889844 /nfs/dbraw/zinc/88/98/44/180889844.db2.gz KLGUKOLJDYEKMP-UHFFFAOYSA-N 2 0 314.432 3.644 40 0 DHABRP COc1cccc(Nc2[nH+]c([C@H]3CCC[NH2+]C3)c3ccccn32)c1 ZINC000019565930 182130477 /nfs/dbraw/zinc/13/04/77/182130477.db2.gz WMNOPXDUVADHSY-AWEZNQCLSA-N 2 0 322.412 3.554 40 0 DHABRP CC[NH+]1CCC2(C[C@H]([NH2+]Cc3ccncc3)c3ccccc32)CC1 ZINC000096090456 563533048 /nfs/dbraw/zinc/53/30/48/563533048.db2.gz RZPKUFLFLMNXFY-FQEVSTJZSA-N 2 0 321.468 3.670 40 0 DHABRP CC[NH+]1CCC2(C[C@@H]([NH2+]Cc3ccncc3)c3ccccc32)CC1 ZINC000096090457 563533521 /nfs/dbraw/zinc/53/35/21/563533521.db2.gz RZPKUFLFLMNXFY-HXUWFJFHSA-N 2 0 321.468 3.670 40 0 DHABRP C[NH+]1CCC2(CC1)C[N@H+](Cc1cccs1)Cc1ccccc12 ZINC000096242384 563536421 /nfs/dbraw/zinc/53/64/21/563536421.db2.gz KQNJCSBDFWAVIV-UHFFFAOYSA-N 2 0 312.482 3.727 40 0 DHABRP C[NH2+]CCC[NH2+]Cc1ccc(OCc2ccc(Cl)cc2)cc1 ZINC000008377098 563346533 /nfs/dbraw/zinc/34/65/33/563346533.db2.gz XPQYOMICKWAWPF-UHFFFAOYSA-N 2 0 318.848 3.618 40 0 DHABRP C[NH2+]CCC1CC[NH+](Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000015424027 182001798 /nfs/dbraw/zinc/00/17/98/182001798.db2.gz QUADOSXTLLXKMT-UHFFFAOYSA-N 2 0 300.368 3.527 40 0 DHABRP C[N@@H+]1C[C@@H]2C[NH+](Cc3ccccc3)[C@H](CCc3ccccc3)[C@@H]2C1 ZINC000409427909 1014596116 /nfs/dbraw/zinc/59/61/16/1014596116.db2.gz CUJWSDNZRFHQRJ-YPAWHYETSA-N 2 0 320.480 3.681 40 0 DHABRP Fc1cccc(Nc2[nH+]c([C@@H]3CCC[NH2+]C3)c3ccccn32)c1 ZINC000019399761 182122013 /nfs/dbraw/zinc/12/20/13/182122013.db2.gz IGERENJSGJNYLS-CYBMUJFWSA-N 2 0 310.376 3.684 40 0 DHABRP C[NH+]1CCC2(CC1)C[N@H+](Cc1ccccc1)Cc1ccccc1O2 ZINC000019588428 182132140 /nfs/dbraw/zinc/13/21/40/182132140.db2.gz LGYZVQWVAZVFAJ-UHFFFAOYSA-N 2 0 322.452 3.546 40 0 DHABRP C[N@H+](Cc1ccco1)[C@H]1CCC12CC[NH+](Cc1ccco1)CC2 ZINC000096051545 563532784 /nfs/dbraw/zinc/53/27/84/563532784.db2.gz BOSOMMKZXZCNGS-SFHVURJKSA-N 2 0 314.429 3.749 40 0 DHABRP Cc1cc(N2CC[NH2+]CC2)c2cc(Oc3ccccc3)ccc2[nH+]1 ZINC000225322075 563752087 /nfs/dbraw/zinc/75/20/87/563752087.db2.gz QTXDVOIXAVHWNU-UHFFFAOYSA-N 2 0 319.408 3.745 40 0 DHABRP c1ccc(C[N@@H+]2CCC[C@]3(CC2)C[NH2+]Cc2ccccc2O3)cc1 ZINC000072394524 191149144 /nfs/dbraw/zinc/14/91/44/191149144.db2.gz HGUVJQWYQSMLET-NRFANRHFSA-N 2 0 322.452 3.594 40 0 DHABRP Cc1c(Cl)cccc1-c1ccc(C[NH2+]CC2CC[NH2+]CC2)o1 ZINC000020295729 182204041 /nfs/dbraw/zinc/20/40/41/182204041.db2.gz YCGDOAZJSLPUCB-UHFFFAOYSA-N 2 0 318.848 3.998 40 0 DHABRP C[NH+](C)CCCN1CCC2(CCC[C@H](C(F)(F)F)C2)CC1 ZINC000002016535 563297457 /nfs/dbraw/zinc/29/74/57/563297457.db2.gz BJDREZAXPCVNLF-AWEZNQCLSA-N 2 0 306.416 3.773 40 0 DHABRP Clc1ccc(-c2ccc(C[NH2+]CC3CC[NH2+]CC3)o2)cc1 ZINC000020479034 182222327 /nfs/dbraw/zinc/22/23/27/182222327.db2.gz IHZFWBSGBRSLPS-UHFFFAOYSA-N 2 0 304.821 3.689 40 0 DHABRP COc1ccc(/C=C/c2cc[n+](C)cc2)cc1C[NH+]1CCCCC1 ZINC000005002268 563623620 /nfs/dbraw/zinc/62/36/20/563623620.db2.gz WZVICSFMUMGMEG-VOTSOKGWSA-N 2 0 323.460 3.676 40 0 DHABRP Cc1cn(C)c([C@H]2CC[N@@H+](Cc3cccc(OC(C)C)c3)C2)n1 ZINC000257210507 563789869 /nfs/dbraw/zinc/78/98/69/563789869.db2.gz BUYJOULVWLADLA-KRWDZBQOSA-N 2 0 313.445 3.505 40 0 DHABRP Cc1ccccc1O[C@H]1CCCC[C@H]1[NH2+][C@@H]1CCCC[C@@H]1[NH3+] ZINC000218867968 563945447 /nfs/dbraw/zinc/94/54/47/563945447.db2.gz DIKKZBGQGPTGNT-FAJBIJEISA-N 2 0 302.462 3.545 40 0 DHABRP C[N@H+](Cc1ccco1)[C@@H]1CCC12CC[NH+](Cc1ccoc1)CC2 ZINC000096051548 563532126 /nfs/dbraw/zinc/53/21/26/563532126.db2.gz YSJOEEVONOSNIU-GOSISDBHSA-N 2 0 314.429 3.749 40 0 DHABRP C[NH+](C)[C@@H]1CCO[C@]2(CC[N@H+](Cc3cccc4ccccc43)C2)C1 ZINC000096205892 563535717 /nfs/dbraw/zinc/53/57/17/563535717.db2.gz NEIWPXCNNIFREW-TZIWHRDSSA-N 2 0 324.468 3.525 40 0 DHABRP C[N@H+](Cc1ccco1)[C@@H]1CCC12CC[NH+](Cc1ccco1)CC2 ZINC000096051544 563532152 /nfs/dbraw/zinc/53/21/52/563532152.db2.gz BOSOMMKZXZCNGS-GOSISDBHSA-N 2 0 314.429 3.749 40 0 DHABRP COc1ccc(/C=C/c2cccc[n+]2C)cc1C[NH+]1CCCCC1 ZINC000005002316 563623551 /nfs/dbraw/zinc/62/35/51/563623551.db2.gz INNFPLULVBJYEQ-PKNBQFBNSA-N 2 0 323.460 3.676 40 0 DHABRP