smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1CCN(c2nc3c(ncnc3N)n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)CC1 ZINC000002099773 483193936 /nfs/dbraw/zinc/19/39/36/483193936.db2.gz AEGXQXAAFKOKMX-RTOGKPCTSA-N 0 1 365.394 -2.228 40 0 FAABMN NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1CCC(=O)N1 ZINC000004654627 483430605 /nfs/dbraw/zinc/43/06/05/483430605.db2.gz XNSAINXGIQZQOO-WOPDTQHZSA-N 0 1 362.390 -1.808 40 0 in-vitro FAABMN NC(=[NH2+])NCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000004899557 204173523 /nfs/dbraw/zinc/17/35/23/204173523.db2.gz YCYXHLZRUSJITQ-SRVKXCTJSA-N 0 1 368.438 -1.356 40 0 FAABMN CN1CCN(c2ncnc3c2ncn3[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)CC1 ZINC000005395594 482534408 /nfs/dbraw/zinc/53/44/08/482534408.db2.gz XSYVIGUUPQSAET-NFOTXUCKSA-N 0 1 350.379 -1.810 40 0 FAABMN CN1CCN(c2ncnc3c2ncn3[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)CC1 ZINC000005395595 482534046 /nfs/dbraw/zinc/53/40/46/482534046.db2.gz XSYVIGUUPQSAET-AYIJCJCZSA-N 0 1 350.379 -1.810 40 0 FAABMN CN1CCN(c2ncnc3c2ncn3[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)CC1 ZINC000005395596 482533855 /nfs/dbraw/zinc/53/38/55/482533855.db2.gz XSYVIGUUPQSAET-LIBKGXAOSA-N 0 1 350.379 -1.810 40 0 FAABMN CN1CCN(c2ncnc3c2ncn3[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)CC1 ZINC000005395597 482534369 /nfs/dbraw/zinc/53/43/69/482534369.db2.gz XSYVIGUUPQSAET-XDYICZGBSA-N 0 1 350.379 -1.810 40 0 FAABMN CO[C@@H]1O[C@H](Nc2nc(SC)[nH]c(=O)c2C(C)=O)[C@H](O)[C@H](O)[C@@H]1O ZINC000005544783 482533943 /nfs/dbraw/zinc/53/39/43/482533943.db2.gz LFKCKUHWAUHWEJ-AUUKMSBNSA-N 0 1 361.376 -1.482 40 0 FAABMN CO[C@@H]1O[C@@H](Nc2nc(SC)[nH]c(=O)c2C(C)=O)[C@H](O)[C@H](O)[C@@H]1O ZINC000005544784 204215216 /nfs/dbraw/zinc/21/52/16/204215216.db2.gz LFKCKUHWAUHWEJ-AMSLCBNBSA-N 0 1 361.376 -1.482 40 0 FAABMN CO[C@@H]1O[C@H](Nc2nc(SC)[nH]c(=O)c2C(C)=O)[C@@H](O)[C@H](O)[C@@H]1O ZINC000005544787 482533785 /nfs/dbraw/zinc/53/37/85/482533785.db2.gz LFKCKUHWAUHWEJ-HSGHIRBMSA-N 0 1 361.376 -1.482 40 0 FAABMN CO[C@@H]1O[C@@H](Nc2nc(SC)[nH]c(=O)c2C(C)=O)[C@@H](O)[C@H](O)[C@@H]1O ZINC000005544789 482534098 /nfs/dbraw/zinc/53/40/98/482534098.db2.gz LFKCKUHWAUHWEJ-JFIPXVDISA-N 0 1 361.376 -1.482 40 0 FAABMN CC(=O)NCCNC(=O)[C@H]1C[N@H+]2CC[C@@H]1C[C@@H]2Cn1cc(CCO)nn1 ZINC000008299028 291018591 /nfs/dbraw/zinc/01/85/91/291018591.db2.gz FSYFHHRBELBEDF-BMFZPTHFSA-N 0 1 364.450 -1.224 40 0 biogenic,in-vitro FAABMN CC(=O)NCCNC(=O)[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2Cn1cc(CCO)nn1 ZINC000008299031 483724906 /nfs/dbraw/zinc/72/49/06/483724906.db2.gz FSYFHHRBELBEDF-IMJJTQAJSA-N 0 1 364.450 -1.224 40 0 biogenic,in-vitro FAABMN CNCc1cn(C[C@H]2C[C@@H]3CC[N@@H+]2C[C@@H]3C(=O)NCCNC(C)=O)nn1 ZINC000008299078 291019119 /nfs/dbraw/zinc/01/91/19/291019119.db2.gz IRPFARSCYZHWSG-IMJJTQAJSA-N 0 1 363.466 -1.040 40 0 biogenic,in-vitro FAABMN O=C(C[C@@H]1O[C@H](CNCc2ccccn2)[C@@H](O)[C@H]1O)N1CCOCC1 ZINC000008627193 483727394 /nfs/dbraw/zinc/72/73/94/483727394.db2.gz PUUGWKWDKORYQB-HDEZJCGLSA-N 0 1 351.403 -1.091 40 0 biogenic,in-vitro FAABMN CNCc1cn(C[C@H]2O[C@@H](CC(=O)N3CCOCC3)[C@H](O)[C@@H]2O)nn1 ZINC000008643718 483727491 /nfs/dbraw/zinc/72/74/91/483727491.db2.gz HAYFMKCVKJWRMJ-MYZSUADSSA-N 0 1 355.395 -2.264 40 0 biogenic,in-vitro FAABMN CC(C)[C@@H](N)C(=O)OC[C@@H](CO)OCn1cnc2c1nc(N)[nH]c2=O ZINC000011616800 571321905 /nfs/dbraw/zinc/32/19/05/571321905.db2.gz WPVFJKSGQUFQAP-RKDXNWHRSA-N 0 1 354.367 -1.437 40 0 FAABMN NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 ZINC000013523524 482542474 /nfs/dbraw/zinc/54/24/74/482542474.db2.gz XNSAINXGIQZQOO-TUAOUCFPSA-N 0 1 362.390 -1.808 40 0 in-man FAABMN NC(=O)[C@H]1CCCN1C(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 ZINC000013523529 482542518 /nfs/dbraw/zinc/54/25/18/482542518.db2.gz XNSAINXGIQZQOO-QJPTWQEYSA-N 0 1 362.390 -1.808 40 0 in-man FAABMN NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 ZINC000013523533 482542382 /nfs/dbraw/zinc/54/23/82/482542382.db2.gz XNSAINXGIQZQOO-SDDRHHMPSA-N 0 1 362.390 -1.808 40 0 in-man FAABMN NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@H]1CCC(=O)N1 ZINC000013815126 483348766 /nfs/dbraw/zinc/34/87/66/483348766.db2.gz XNSAINXGIQZQOO-UTUOFQBUSA-N 0 1 362.390 -1.808 40 0 FAABMN CS(=O)(=O)N1CCN(C(=O)CN)[C@@H](C(=O)N[C@H]2CCCNC2=O)C1 ZINC000015709581 206315958 /nfs/dbraw/zinc/31/59/58/206315958.db2.gz ZYWNIRGLLDGJQB-VHSXEESVSA-N 0 1 361.424 -3.188 40 0 biogenic,in-vitro FAABMN CN1CCN(c2nc3c(ncnc3N)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)CC1 ZINC000016035856 220175752 /nfs/dbraw/zinc/17/57/52/220175752.db2.gz AEGXQXAAFKOKMX-WQURNTSKSA-N 0 1 365.394 -2.228 40 0 FAABMN CN1CCN(c2nc3c(ncnc3N)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)CC1 ZINC000016035857 220175810 /nfs/dbraw/zinc/17/58/10/220175810.db2.gz AEGXQXAAFKOKMX-ZMZKGCHWSA-N 0 1 365.394 -2.228 40 0 FAABMN CN1CCN(c2nc3c(ncnc3N)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)CC1 ZINC000016035858 220176283 /nfs/dbraw/zinc/17/62/83/220176283.db2.gz AEGXQXAAFKOKMX-GCDPNZCJSA-N 0 1 365.394 -2.228 40 0 FAABMN COCC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N(C)CCc1ccccn1 ZINC000020465848 522764732 /nfs/dbraw/zinc/76/47/32/522764732.db2.gz MTCXZACNSIBIOC-YQFWSFKMSA-N 0 1 353.419 -1.192 40 0 biogenic,in-vitro FAABMN NS(=O)(=O)c1ccc(N[C@@]2(O)O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1 ZINC000025665819 263388937 /nfs/dbraw/zinc/38/89/37/263388937.db2.gz GBKRMXPMCRWBET-KNZXXDILSA-N 0 1 350.349 -3.134 40 0 FAABMN NS(=O)(=O)c1ccc(N[C@]2(O)O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1 ZINC000025665824 263388962 /nfs/dbraw/zinc/38/89/62/263388962.db2.gz GBKRMXPMCRWBET-MTVMDMGHSA-N 0 1 350.349 -3.134 40 0 FAABMN CN1CCN(c2nc3c(ncnc3N)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)CC1 ZINC000033923630 482905768 /nfs/dbraw/zinc/90/57/68/482905768.db2.gz AEGXQXAAFKOKMX-AGSIJNCFSA-N 0 1 365.394 -2.228 40 0 FAABMN CN1CCN(c2nc3c(ncnc3N)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)CC1 ZINC000033923631 263397235 /nfs/dbraw/zinc/39/72/35/263397235.db2.gz AEGXQXAAFKOKMX-CYFJXOGMSA-N 0 1 365.394 -2.228 40 0 FAABMN NS(=O)(=O)c1ccc(N[C@@]2(O)O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 ZINC000037246050 482543217 /nfs/dbraw/zinc/54/32/17/482543217.db2.gz GBKRMXPMCRWBET-KQSJRHEJSA-N 0 1 350.349 -3.134 40 0 FAABMN NS(=O)(=O)c1ccc(N[C@]2(O)O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 ZINC000037246051 482543293 /nfs/dbraw/zinc/54/32/93/482543293.db2.gz GBKRMXPMCRWBET-VSSNEEPJSA-N 0 1 350.349 -3.134 40 0 FAABMN C[C@H]([NH3+])C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000039797810 482766594 /nfs/dbraw/zinc/76/65/94/482766594.db2.gz SHKGHIFSEAGTNL-ZMLRMANQSA-N 0 1 354.411 -1.517 40 0 FAABMN COC(=O)CN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(C3CCCC3)C2)C1=O ZINC000225387183 209808886 /nfs/dbraw/zinc/80/88/86/209808886.db2.gz ZLICBBLZRUNIRW-OLZOCXBDSA-N 0 1 351.403 -1.040 40 0 biogenic,in-vitro FAABMN CN1CCN(c2nc3c(ncnc3N)n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)CC1 ZINC000253559920 483528233 /nfs/dbraw/zinc/52/82/33/483528233.db2.gz AEGXQXAAFKOKMX-JMLLCIOISA-N 0 1 365.394 -2.228 40 0 FAABMN Nc1nc(=O)c2c([nH]1)N([C@@H]1O[C@H](CO)[C@H](O)[C@H]1O)[C@H](N1CCCCC1)N2 ZINC000254743642 482703792 /nfs/dbraw/zinc/70/37/92/482703792.db2.gz AUVZLGWMRNNVLR-AXHNKSDFSA-N 0 1 368.394 -1.795 40 0 FAABMN Nc1nc(=O)c2c([nH]1)N([C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O)[C@@H](N1CCCCC1)N2 ZINC000254743643 482703427 /nfs/dbraw/zinc/70/34/27/482703427.db2.gz AUVZLGWMRNNVLR-JZYCKWHBSA-N 0 1 368.394 -1.795 40 0 FAABMN Nc1nc(=O)c2c([nH]1)N([C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O)[C@H](N1CCCCC1)N2 ZINC000254743644 482704551 /nfs/dbraw/zinc/70/45/51/482704551.db2.gz AUVZLGWMRNNVLR-PPDNFWOQSA-N 0 1 368.394 -1.795 40 0 FAABMN Nc1nc(=O)c2c([nH]1)N([C@@H]1O[C@H](CO)[C@H](O)[C@H]1O)[C@@H](N1CCCCC1)N2 ZINC000254743645 482704596 /nfs/dbraw/zinc/70/45/96/482704596.db2.gz AUVZLGWMRNNVLR-YGSFWNEXSA-N 0 1 368.394 -1.795 40 0 FAABMN NC(=O)C1CCN(CC(=O)N2CC[C@](O)(CN3CCOCC3)C2)CC1 ZINC000257293682 482963636 /nfs/dbraw/zinc/96/36/36/482963636.db2.gz QQRSOEIOHAYIER-KRWDZBQOSA-N 0 1 354.451 -1.521 40 0 FAABMN NC(=O)C1CCN(CC(=O)N2CC[C@@](O)(CN3CCOCC3)C2)CC1 ZINC000257293683 223053922 /nfs/dbraw/zinc/05/39/22/223053922.db2.gz QQRSOEIOHAYIER-QGZVFWFLSA-N 0 1 354.451 -1.521 40 0 FAABMN Cc1cn([C@@H]2CC[C@@H](NC(=O)CN3CCCC3)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O ZINC000257321615 482963001 /nfs/dbraw/zinc/96/30/01/482963001.db2.gz WCJUBJPWJAUEQU-QHSBEEBCSA-N 0 1 366.418 -1.105 40 0 FAABMN