smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC[NH2+][C@H](C)c1c(O)cccc1F 34666354 572008475 /nfs/dbraw/zinc/00/84/75/572008475.db2.gz DQWJEJRIHUPHAX-MRVPVSSYSA-N 1 1 197.253 2.592 20 10 AFCDMO CC[NH2+][C@@H](CC)c1ccc(F)cc1O 308553944 573322661 /nfs/dbraw/zinc/32/26/61/573322661.db2.gz YPXSYSSHCUDYQK-JTQLQIEISA-N 1 1 197.253 2.592 20 10 AFCDMO CC[C@@H]([NH3+])c1cc(C)cc(Cl)c1O 95781017 673952406 /nfs/dbraw/zinc/95/24/06/673952406.db2.gz KVMNROIWTWOJLF-SECBINFHSA-N 1 1 199.681 2.764 20 10 AFCDMO CC[C@H](C)C[N@H+](C)c1ccc(N)cc1 57437353 673966603 /nfs/dbraw/zinc/96/66/03/673966603.db2.gz OSHPIYGTJXHAHB-JTQLQIEISA-N 1 1 192.306 2.751 20 10 AFCDMO CC[C@H](C)C[N@@H+](C)c1ccc(N)cc1 57437353 673966605 /nfs/dbraw/zinc/96/66/05/673966605.db2.gz OSHPIYGTJXHAHB-JTQLQIEISA-N 1 1 192.306 2.751 20 10 AFCDMO CCC[N@@H+](C)Cc1cccc(C)c1O 157753794 673968563 /nfs/dbraw/zinc/96/85/63/673968563.db2.gz QFUNGYRZPYUWQM-UHFFFAOYSA-N 1 1 193.290 2.542 20 10 AFCDMO CCC[NH2+][C@@H](C)c1c(O)cccc1F 34666353 572006248 /nfs/dbraw/zinc/00/62/48/572006248.db2.gz DQWJEJRIHUPHAX-QMMMGPOBSA-N 1 1 197.253 2.592 20 10 AFCDMO CCC[N@@H+](CC)Cc1ccc(N)cc1 37094479 572080866 /nfs/dbraw/zinc/08/08/66/572080866.db2.gz ZHEYSSGESDKFCX-UHFFFAOYSA-N 1 1 192.306 2.501 20 10 AFCDMO CC[C@H](C)C[NH2+]c1ccc(N)cc1 54466662 572694036 /nfs/dbraw/zinc/69/40/36/572694036.db2.gz SYHIYRUFBSHXAJ-VIFPVBQESA-N 1 1 178.279 2.727 20 10 AFCDMO CC[C@@H](C)C[NH2+]c1ccc(N)cc1 54466660 572695090 /nfs/dbraw/zinc/69/50/90/572695090.db2.gz SYHIYRUFBSHXAJ-SECBINFHSA-N 1 1 178.279 2.727 20 10 AFCDMO CC[C@@H](C)C[N@H+](C)c1ccc(N)cc1 57437352 572912388 /nfs/dbraw/zinc/91/23/88/572912388.db2.gz OSHPIYGTJXHAHB-SNVBAGLBSA-N 1 1 192.306 2.751 20 10 AFCDMO CC[C@@H](C)C[N@@H+](C)c1ccc(N)cc1 57437352 572912392 /nfs/dbraw/zinc/91/23/92/572912392.db2.gz OSHPIYGTJXHAHB-SNVBAGLBSA-N 1 1 192.306 2.751 20 10 AFCDMO C[C@H]([NH2+]c1ccc(N)cc1)C1CCC1 123645435 573107675 /nfs/dbraw/zinc/10/76/75/573107675.db2.gz JPHKRBYUBCWBQC-VIFPVBQESA-N 1 1 190.290 2.869 20 10 AFCDMO CC[C@@H](C)[N@@H+](C)Cc1ccccc1O 132511361 573315961 /nfs/dbraw/zinc/31/59/61/573315961.db2.gz MHCSKSFKCWYGLL-SNVBAGLBSA-N 1 1 193.290 2.623 20 10 AFCDMO CC[N@@H+](Cc1ccccc1O)C(C)C 132565264 573318835 /nfs/dbraw/zinc/31/88/35/573318835.db2.gz LNHDNVTWUJQEHR-UHFFFAOYSA-N 1 1 193.290 2.623 20 10 AFCDMO CCC[N@@H+](C)Cc1cc(C)ccc1O 132574834 573320337 /nfs/dbraw/zinc/32/03/37/573320337.db2.gz LQFUHMSWWUDIBJ-UHFFFAOYSA-N 1 1 193.290 2.542 20 10 AFCDMO CC[NH2+][C@H](CC)c1ccc(F)cc1O 308553946 573321092 /nfs/dbraw/zinc/32/10/92/573321092.db2.gz YPXSYSSHCUDYQK-SNVBAGLBSA-N 1 1 197.253 2.592 20 10 AFCDMO C[C@@H]([NH2+]c1ccc(N)cc1)C1CCC1 123645659 583352350 /nfs/dbraw/zinc/35/23/50/583352350.db2.gz JPHKRBYUBCWBQC-SECBINFHSA-N 1 1 190.290 2.869 20 10 AFCDMO CC(C)CC[N@H+](C)c1ccc(N)cc1 20374533 583380539 /nfs/dbraw/zinc/38/05/39/583380539.db2.gz LEPYUEXCKWDYKM-UHFFFAOYSA-N 1 1 192.306 2.751 20 10 AFCDMO CC(C)CC[N@@H+](C)c1ccc(N)cc1 20374533 583380542 /nfs/dbraw/zinc/38/05/42/583380542.db2.gz LEPYUEXCKWDYKM-UHFFFAOYSA-N 1 1 192.306 2.751 20 10 AFCDMO CCCCC[N@H+](C)c1ccc(N)cc1 20374560 583381059 /nfs/dbraw/zinc/38/10/59/583381059.db2.gz XDSMFKAJXKGMJF-UHFFFAOYSA-N 1 1 192.306 2.895 20 10 AFCDMO CCCCC[N@@H+](C)c1ccc(N)cc1 20374560 583381061 /nfs/dbraw/zinc/38/10/61/583381061.db2.gz XDSMFKAJXKGMJF-UHFFFAOYSA-N 1 1 192.306 2.895 20 10 AFCDMO Cc1ccc(C[N@H+](C)C(C)C)c(O)c1 876527529 583386891 /nfs/dbraw/zinc/38/68/91/583386891.db2.gz ILAQBDURBCXOED-UHFFFAOYSA-N 1 1 193.290 2.541 20 10 AFCDMO Cc1cccc(O)c1C[N@H+](C)C(C)C 876527665 583387334 /nfs/dbraw/zinc/38/73/34/583387334.db2.gz JXAAYUGPENDUNG-UHFFFAOYSA-N 1 1 193.290 2.541 20 10 AFCDMO CCC[N@@H+](C)Cc1c(C)cccc1O 876564696 583387915 /nfs/dbraw/zinc/38/79/15/583387915.db2.gz UKPLDVBJOPVPMF-UHFFFAOYSA-N 1 1 193.290 2.542 20 10 AFCDMO CCC[N@@H+](C)Cc1ccc(C)cc1O 876564887 583388135 /nfs/dbraw/zinc/38/81/35/583388135.db2.gz WUZJKQPDSJWVTQ-UHFFFAOYSA-N 1 1 193.290 2.542 20 10 AFCDMO CC[C@H](C)[N@@H+](C)Cc1ccccc1O 132511557 583468065 /nfs/dbraw/zinc/46/80/65/583468065.db2.gz MHCSKSFKCWYGLL-JTQLQIEISA-N 1 1 193.290 2.623 20 10 AFCDMO CCC[N@@H+](CC)Cc1ccccc1O 112466223 697636124 /nfs/dbraw/zinc/63/61/24/697636124.db2.gz PIZYHMIGGFGVPK-UHFFFAOYSA-N 1 1 193.290 2.624 20 10 AFCDMO Cc1cccc(C[N@H+](C)C(C)C)c1O 157752993 697658442 /nfs/dbraw/zinc/65/84/42/697658442.db2.gz IQGDQXFWVLPJBX-UHFFFAOYSA-N 1 1 193.290 2.541 20 10 AFCDMO CC(C)(C)C[NH2+]c1ccc(N)cc1 40494618 166354343 /nfs/dbraw/zinc/35/43/43/166354343.db2.gz JVAYGLCMEBGDJT-UHFFFAOYSA-N 1 1 178.279 2.727 20 10 AFCDMO CCC[NH2+][C@H](C)c1ccc(F)cc1O 62744667 167000921 /nfs/dbraw/zinc/00/09/21/167000921.db2.gz BTMRYAJUUIJRKF-MRVPVSSYSA-N 1 1 197.253 2.592 20 10 AFCDMO CCC[NH2+][C@@H](C)c1ccc(F)cc1O 62744666 343379000 /nfs/dbraw/zinc/37/90/00/343379000.db2.gz BTMRYAJUUIJRKF-QMMMGPOBSA-N 1 1 197.253 2.592 20 10 AFCDMO C[N@@H+](Cc1ccccc1O)C(C)(C)C 307606993 630178130 /nfs/dbraw/zinc/17/81/30/630178130.db2.gz DXTKWQPGMVBJIB-UHFFFAOYSA-N 1 1 193.290 2.623 20 10 AFCDMO CC[C@H]([NH3+])c1cc(C)cc(Cl)c1O 95769781 630203122 /nfs/dbraw/zinc/20/31/22/630203122.db2.gz KVMNROIWTWOJLF-VIFPVBQESA-N 1 1 199.681 2.764 20 10 AFCDMO C[N@H+](CC1CCC1)c1ccc(N)cc1 61455725 630870722 /nfs/dbraw/zinc/87/07/22/630870722.db2.gz SAJIRVZWKMATKH-UHFFFAOYSA-N 1 1 190.290 2.505 20 10 AFCDMO C[N@@H+](CC1CCC1)c1ccc(N)cc1 61455725 630870731 /nfs/dbraw/zinc/87/07/31/630870731.db2.gz SAJIRVZWKMATKH-UHFFFAOYSA-N 1 1 190.290 2.505 20 10 AFCDMO