smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@@H](C)C[NH2+]Cc1ccccc1O 54467074 697622640 /nfs/dbraw/zinc/62/26/40/697622640.db2.gz VTCGWLKVGJFXLT-SNVBAGLBSA-N 1 0 193.290 2.528 20 10 AFCDRO CC[C@H](C)C[NH2+]Cc1ccccc1O 54467076 697622648 /nfs/dbraw/zinc/62/26/48/697622648.db2.gz VTCGWLKVGJFXLT-JTQLQIEISA-N 1 0 193.290 2.528 20 10 AFCDRO Cc1ccc(C[NH2+]C(C)(C)C)c(O)c1 83342032 697627549 /nfs/dbraw/zinc/62/75/49/697627549.db2.gz DKJRIWGXWCCQAT-UHFFFAOYSA-N 1 0 193.290 2.589 20 10 AFCDRO CC[C@H](C)[NH2+]Cc1cccc(C)c1O 83342019 697627591 /nfs/dbraw/zinc/62/75/91/697627591.db2.gz FHHSAHVHNBOHEQ-JTQLQIEISA-N 1 0 193.290 2.589 20 10 AFCDRO CC[C@@H](C)[NH2+]Cc1cccc(C)c1O 83342018 697627749 /nfs/dbraw/zinc/62/77/49/697627749.db2.gz FHHSAHVHNBOHEQ-SNVBAGLBSA-N 1 0 193.290 2.589 20 10 AFCDRO CCC[N@H+](CC)Cc1ccccc1O 112466223 697636068 /nfs/dbraw/zinc/63/60/68/697636068.db2.gz PIZYHMIGGFGVPK-UHFFFAOYSA-N 1 0 193.290 2.624 20 10 AFCDRO Cc1cccc(C[N@@H+](C)C(C)C)c1O 157752993 697658431 /nfs/dbraw/zinc/65/84/31/697658431.db2.gz IQGDQXFWVLPJBX-UHFFFAOYSA-N 1 0 193.290 2.541 20 10 AFCDRO CC[C@H](C)[NH2+][C@@H](C)c1ccccc1O 19882098 343063296 /nfs/dbraw/zinc/06/32/96/343063296.db2.gz GDTSMECRFSKOFF-UWVGGRQHSA-N 1 0 193.290 2.841 20 10 AFCDRO CC(C)[C@H](C)[NH2+]Cc1ccccc1O 20523314 343073958 /nfs/dbraw/zinc/07/39/58/343073958.db2.gz IBENZXMAEDANTG-JTQLQIEISA-N 1 0 193.290 2.526 20 10 AFCDRO Cc1ccc(O)c([C@@H](C)[NH2+]C2CC2)c1 35628433 343134996 /nfs/dbraw/zinc/13/49/96/343134996.db2.gz AQOMALVCUCKIAR-SECBINFHSA-N 1 0 191.274 2.514 20 10 AFCDRO CC(C)(C)C[NH2+]Cc1ccccc1O 40492405 166353861 /nfs/dbraw/zinc/35/38/61/166353861.db2.gz NSCGQMYLBHVHHB-UHFFFAOYSA-N 1 0 193.290 2.528 20 10 AFCDRO CCCCC[NH2+]Cc1ccccc1O 19901292 166867355 /nfs/dbraw/zinc/86/73/55/166867355.db2.gz YPAQYHCBPYDPLY-UHFFFAOYSA-N 1 0 193.290 2.672 20 10 AFCDRO CCCC[NH2+]Cc1cccc(C)c1O 83342027 166901357 /nfs/dbraw/zinc/90/13/57/166901357.db2.gz CRDPUSMBMFKETJ-UHFFFAOYSA-N 1 0 193.290 2.590 20 10 AFCDRO CCC[NH2+][C@H](CC)c1ccccc1O 19432099 167001048 /nfs/dbraw/zinc/00/10/48/167001048.db2.gz NHOZEAYIOLHORN-LLVKDONJSA-N 1 0 193.290 2.843 20 10 AFCDRO CCC[NH2+][C@H](C)c1cc(F)ccc1O 34666360 167001185 /nfs/dbraw/zinc/00/11/85/167001185.db2.gz JVOWBUJBGCLYOJ-MRVPVSSYSA-N 1 0 197.253 2.592 20 10 AFCDRO CCC[NH2+][C@H](C)c1cc(C)ccc1O 35628442 167001410 /nfs/dbraw/zinc/00/14/10/167001410.db2.gz HOSIJMTUMPBZBP-SNVBAGLBSA-N 1 0 193.290 2.761 20 10 AFCDRO CCC[C@@H]([NH3+])c1cc(Cl)ccc1O 82725945 167046221 /nfs/dbraw/zinc/04/62/21/167046221.db2.gz VIHHVFJPEJOXCE-SECBINFHSA-N 1 0 199.681 2.846 20 10 AFCDRO CCC[C@H]([NH3+])c1cc(C)ccc1O 82726738 167081969 /nfs/dbraw/zinc/08/19/69/167081969.db2.gz VWUNUFAGMNYWLS-JTQLQIEISA-N 1 0 179.263 2.501 20 10 AFCDRO CCC[C@H]([NH3+])c1cc(Cl)ccc1O 82725944 167082920 /nfs/dbraw/zinc/08/29/20/167082920.db2.gz VIHHVFJPEJOXCE-VIFPVBQESA-N 1 0 199.681 2.846 20 10 AFCDRO CC[NH+](CC)Cc1cccc(C)c1O 1712529 167168911 /nfs/dbraw/zinc/16/89/11/167168911.db2.gz LDIGJJQBTZCIIT-UHFFFAOYSA-N 1 0 193.290 2.542 20 10 AFCDRO CC[NH+](CC)Cc1cc(C)ccc1O 39988301 167170989 /nfs/dbraw/zinc/17/09/89/167170989.db2.gz BPIIGTWIPYOEIV-UHFFFAOYSA-N 1 0 193.290 2.542 20 10 AFCDRO CC[NH2+][C@@H](C)c1cc(Cl)ccc1O 50273176 167283037 /nfs/dbraw/zinc/28/30/37/167283037.db2.gz ZKDXSMFORRZPCK-ZETCQYMHSA-N 1 0 199.681 2.716 20 10 AFCDRO CC[NH2+][C@H](C)c1cc(Cl)ccc1O 50273177 167296616 /nfs/dbraw/zinc/29/66/16/167296616.db2.gz ZKDXSMFORRZPCK-SSDOTTSWSA-N 1 0 199.681 2.716 20 10 AFCDRO CC[C@H]([NH2+]C1CC1)c1ccccc1O 21960844 167662354 /nfs/dbraw/zinc/66/23/54/167662354.db2.gz MBNFAQMFASWZBW-NSHDSACASA-N 1 0 191.274 2.595 20 10 AFCDRO COc1ccc(C[NH2+]C(C)C)cc1C 35052500 168251154 /nfs/dbraw/zinc/25/11/54/168251154.db2.gz JEQGZFZQIDQUEL-UHFFFAOYSA-N 1 0 193.290 2.502 20 10 AFCDRO C[C@@H]([NH2+]C1CCC1)c1ccccc1O 52207319 168379753 /nfs/dbraw/zinc/37/97/53/168379753.db2.gz GBUAGPFYVRTAJM-SECBINFHSA-N 1 0 191.274 2.595 20 10 AFCDRO CCC[NH2+][C@@H](CC)c1ccccc1O 19432097 343055200 /nfs/dbraw/zinc/05/52/00/343055200.db2.gz NHOZEAYIOLHORN-NSHDSACASA-N 1 0 193.290 2.843 20 10 AFCDRO CCC[NH2+]Cc1cc(Cl)ccc1O 19519471 343057618 /nfs/dbraw/zinc/05/76/18/343057618.db2.gz JFONBLPTQOCZMF-UHFFFAOYSA-N 1 0 199.681 2.545 20 10 AFCDRO CC(C)[NH2+]Cc1cc(Cl)ccc1O 19880757 343062900 /nfs/dbraw/zinc/06/29/00/343062900.db2.gz AUMHXVPRRVJDKQ-UHFFFAOYSA-N 1 0 199.681 2.544 20 10 AFCDRO CCC(C)(C)[NH2+]Cc1ccccc1O 19879787 343063065 /nfs/dbraw/zinc/06/30/65/343063065.db2.gz TWIXGJLVVKNVRI-UHFFFAOYSA-N 1 0 193.290 2.670 20 10 AFCDRO CC[C@H](C)[NH2+][C@H](C)c1ccccc1O 19882102 343063223 /nfs/dbraw/zinc/06/32/23/343063223.db2.gz GDTSMECRFSKOFF-VHSXEESVSA-N 1 0 193.290 2.841 20 10 AFCDRO CCC(CC)[NH2+]Cc1ccccc1O 19883818 343063588 /nfs/dbraw/zinc/06/35/88/343063588.db2.gz HEWRCKRYYMLUSK-UHFFFAOYSA-N 1 0 193.290 2.670 20 10 AFCDRO CC(C)[C@@H](C)[NH2+]Cc1ccccc1O 20523313 343073981 /nfs/dbraw/zinc/07/39/81/343073981.db2.gz IBENZXMAEDANTG-SNVBAGLBSA-N 1 0 193.290 2.526 20 10 AFCDRO CC[C@@H]([NH2+]C1CC1)c1ccccc1O 21960839 343076277 /nfs/dbraw/zinc/07/62/77/343076277.db2.gz MBNFAQMFASWZBW-LLVKDONJSA-N 1 0 191.274 2.595 20 10 AFCDRO CCCC[NH2+]Cc1cc(C)ccc1O 34100863 343110548 /nfs/dbraw/zinc/11/05/48/343110548.db2.gz SUIWHANRFYVEMU-UHFFFAOYSA-N 1 0 193.290 2.590 20 10 AFCDRO CCC[NH2+][C@@H](C)c1cc(F)ccc1O 34666359 343124256 /nfs/dbraw/zinc/12/42/56/343124256.db2.gz JVOWBUJBGCLYOJ-QMMMGPOBSA-N 1 0 197.253 2.592 20 10 AFCDRO Cc1ccc(O)c([C@H](C)[NH2+]C2CC2)c1 35628434 343134986 /nfs/dbraw/zinc/13/49/86/343134986.db2.gz AQOMALVCUCKIAR-VIFPVBQESA-N 1 0 191.274 2.514 20 10 AFCDRO CC[C@H](C)[NH2+]Cc1cc(C)ccc1O 70954602 343544404 /nfs/dbraw/zinc/54/44/04/343544404.db2.gz DHPBCCRXWKJASR-JTQLQIEISA-N 1 0 193.290 2.589 20 10 AFCDRO Cc1ccc(O)c(C[NH2+]C(C)(C)C)c1 70954478 343544431 /nfs/dbraw/zinc/54/44/31/343544431.db2.gz WTGJOBFXWAKXMJ-UHFFFAOYSA-N 1 0 193.290 2.589 20 10 AFCDRO CC(C)[NH2+][C@@H](C)c1cc(F)ccc1O 87111303 343657899 /nfs/dbraw/zinc/65/78/99/343657899.db2.gz IOQIXYQPRZXHGP-QMMMGPOBSA-N 1 0 197.253 2.590 20 10 AFCDRO CC(C)[NH2+][C@H](C)c1cc(F)ccc1O 87111304 343658029 /nfs/dbraw/zinc/65/80/29/343658029.db2.gz IOQIXYQPRZXHGP-MRVPVSSYSA-N 1 0 197.253 2.590 20 10 AFCDRO CC(C)C[C@@H]([NH3+])c1cc(F)ccc1O 306739784 345585619 /nfs/dbraw/zinc/58/56/19/345585619.db2.gz SKLXTZWSLPXMOB-SNVBAGLBSA-N 1 0 197.253 2.577 20 10 AFCDRO CC(C)C[C@H]([NH3+])c1cc(F)ccc1O 306739783 345585823 /nfs/dbraw/zinc/58/58/23/345585823.db2.gz SKLXTZWSLPXMOB-JTQLQIEISA-N 1 0 197.253 2.577 20 10 AFCDRO Cc1ccc(O)c([C@@H]([NH3+])CC(C)C)c1 306968715 345724586 /nfs/dbraw/zinc/72/45/86/345724586.db2.gz OSTOCJSOBAVSIN-NSHDSACASA-N 1 0 193.290 2.747 20 10 AFCDRO Cc1ccc(O)c([C@H]([NH3+])CC(C)C)c1 306968714 345724599 /nfs/dbraw/zinc/72/45/99/345724599.db2.gz OSTOCJSOBAVSIN-LLVKDONJSA-N 1 0 193.290 2.747 20 10 AFCDRO CC[C@@H](C)[NH2+][C@@H](C)c1ccccc1O 19882096 351396567 /nfs/dbraw/zinc/39/65/67/351396567.db2.gz GDTSMECRFSKOFF-ZJUUUORDSA-N 1 0 193.290 2.841 20 10 AFCDRO CC[C@@H](C)[NH2+][C@H](C)c1ccccc1O 19882100 351396781 /nfs/dbraw/zinc/39/67/81/351396781.db2.gz GDTSMECRFSKOFF-NXEZZACHSA-N 1 0 193.290 2.841 20 10 AFCDRO CC(C)CC[NH2+]Cc1ccccc1O 19911898 351398120 /nfs/dbraw/zinc/39/81/20/351398120.db2.gz KNZOIGIGVHXZTP-UHFFFAOYSA-N 1 0 193.290 2.528 20 10 AFCDRO CC[C@@H](C)[NH2+]Cc1cc(C)ccc1O 70954598 351608110 /nfs/dbraw/zinc/60/81/10/351608110.db2.gz DHPBCCRXWKJASR-SNVBAGLBSA-N 1 0 193.290 2.589 20 10 AFCDRO CC[C@H]([NH3+])c1cc(C(C)C)ccc1O 238310589 573200510 /nfs/dbraw/zinc/20/05/10/573200510.db2.gz LZQGMZUKPPNOER-NSHDSACASA-N 1 0 193.290 2.925 20 10 AFCDRO Cc1ccc(O)c([C@@H]([NH3+])C(C)(C)C)c1 238457360 573598557 /nfs/dbraw/zinc/59/85/57/573598557.db2.gz DGKWSZLFWJPQCJ-LLVKDONJSA-N 1 0 193.290 2.747 20 10 AFCDRO Cc1cc(C)c(O)c([C@H]([NH3+])C(C)C)c1 238169984 573865274 /nfs/dbraw/zinc/86/52/74/573865274.db2.gz OWYJMIAEWAIKRF-LLVKDONJSA-N 1 0 193.290 2.665 20 10 AFCDRO CC[NH+](CC)Cc1ccc(C)cc1O 238252888 629825981 /nfs/dbraw/zinc/82/59/81/629825981.db2.gz XOOLOECGKILUPP-UHFFFAOYSA-N 1 0 193.290 2.542 20 10 AFCDRO C[N@H+](Cc1ccccc1O)C(C)(C)C 307606993 630178129 /nfs/dbraw/zinc/17/81/29/630178129.db2.gz DXTKWQPGMVBJIB-UHFFFAOYSA-N 1 0 193.290 2.623 20 10 AFCDRO CCC[C@@H]([NH3+])c1cc(C)ccc1O 82726739 630454570 /nfs/dbraw/zinc/45/45/70/630454570.db2.gz VWUNUFAGMNYWLS-SNVBAGLBSA-N 1 0 179.263 2.501 20 10 AFCDRO CCC[C@H]([NH3+])c1cc(C)cc(C)c1O 238243709 630831716 /nfs/dbraw/zinc/83/17/16/630831716.db2.gz XBPOVLBBNQLEKD-NSHDSACASA-N 1 0 193.290 2.809 20 10 AFCDRO CC[C@@H](C)[NH2+]Cc1ccc(C)cc1O 83342020 630845352 /nfs/dbraw/zinc/84/53/52/630845352.db2.gz NFRSQFMKDQTGPQ-SNVBAGLBSA-N 1 0 193.290 2.589 20 10 AFCDRO CCCC[NH2+]Cc1ccc(C)cc1O 83342028 630846839 /nfs/dbraw/zinc/84/68/39/630846839.db2.gz RUPDXVXMWVNDBO-UHFFFAOYSA-N 1 0 193.290 2.590 20 10 AFCDRO CC[C@H](C)[NH2+]Cc1ccc(C)cc1O 83342021 630847361 /nfs/dbraw/zinc/84/73/61/630847361.db2.gz NFRSQFMKDQTGPQ-JTQLQIEISA-N 1 0 193.290 2.589 20 10 AFCDRO CN(CC1CCC1)c1ccc(N)cc1 61455725 630870710 /nfs/dbraw/zinc/87/07/10/630870710.db2.gz SAJIRVZWKMATKH-UHFFFAOYSA-N 1 0 190.290 2.505 20 10 AFCDRO CC(C)[C@@H]([NH3+])c1cc(Cl)ccc1O 75854075 573711328 /nfs/dbraw/zinc/71/13/28/573711328.db2.gz CQYGNCANTVAREV-SNVBAGLBSA-N 1 0 199.681 2.701 20 10 AFCDRO Cc1cc(C)c(O)c([C@@H]([NH3+])C(C)C)c1 238170434 573864180 /nfs/dbraw/zinc/86/41/80/573864180.db2.gz OWYJMIAEWAIKRF-NSHDSACASA-N 1 0 193.290 2.665 20 10 AFCDRO CC(C)(C)[C@H]([NH3+])c1cc(F)ccc1O 238172549 573871375 /nfs/dbraw/zinc/87/13/75/573871375.db2.gz VZUNNNFRYULISH-SNVBAGLBSA-N 1 0 197.253 2.577 20 10 AFCDRO CC[C@H]([NH3+])c1cc(Cl)cc(C)c1O 95768707 673952177 /nfs/dbraw/zinc/95/21/77/673952177.db2.gz RISBSOMZPVMIMT-VIFPVBQESA-N 1 0 199.681 2.764 20 10 AFCDRO CCc1ccc(O)c([C@@H]([NH3+])C(C)C)c1 95770274 673952211 /nfs/dbraw/zinc/95/22/11/673952211.db2.gz DZVMKJUCBTYHSY-LBPRGKRZSA-N 1 0 193.290 2.610 20 10 AFCDRO CCc1ccc(O)c([C@H]([NH3+])C(C)C)c1 95781511 673952310 /nfs/dbraw/zinc/95/23/10/673952310.db2.gz DZVMKJUCBTYHSY-GFCCVEGCSA-N 1 0 193.290 2.610 20 10 AFCDRO CC[C@@H]([NH3+])c1cc(Cl)cc(C)c1O 95780189 673952471 /nfs/dbraw/zinc/95/24/71/673952471.db2.gz RISBSOMZPVMIMT-SECBINFHSA-N 1 0 199.681 2.764 20 10 AFCDRO CC[C@H](C)CN(C)c1ccc(N)cc1 57437353 673966600 /nfs/dbraw/zinc/96/66/00/673966600.db2.gz OSHPIYGTJXHAHB-JTQLQIEISA-N 1 0 192.306 2.751 20 10 AFCDRO CCC[N@H+](C)Cc1cccc(C)c1O 157753794 673968556 /nfs/dbraw/zinc/96/85/56/673968556.db2.gz QFUNGYRZPYUWQM-UHFFFAOYSA-N 1 0 193.290 2.542 20 10 AFCDRO CC[NH2+][C@H](C)c1ccc(C)c(C)c1O 134910254 1169191172 /nfs/dbraw/zinc/19/11/72/1169191172.db2.gz XABHHVYMVFOPOR-SNVBAGLBSA-N 1 0 193.290 2.680 20 10 AFCDRO CC[NH2+][C@@H](C)c1ccc(C)c(C)c1O 134910238 1169191918 /nfs/dbraw/zinc/19/19/18/1169191918.db2.gz XABHHVYMVFOPOR-JTQLQIEISA-N 1 0 193.290 2.680 20 10 AFCDRO CCC(C)(C)[NH2+]Cc1ccc(N)cc1 1262488063 1170130463 /nfs/dbraw/zinc/13/04/63/1170130463.db2.gz OXYHLAMFGJYZAN-UHFFFAOYSA-N 1 0 192.306 2.547 20 10 AFCDRO C[C@@H]([NH2+]C1(C)CC1)c1ccccc1O 1320872610 1170209717 /nfs/dbraw/zinc/20/97/17/1170209717.db2.gz ASHKGTYGFNZXBJ-SECBINFHSA-N 1 0 191.274 2.595 20 10 AFCDRO C[C@H]([NH2+]C1(C)CC1)c1ccccc1O 1320872615 1170211716 /nfs/dbraw/zinc/21/17/16/1170211716.db2.gz ASHKGTYGFNZXBJ-VIFPVBQESA-N 1 0 191.274 2.595 20 10 AFCDRO CCC[NH2+]Cc1ccc(OC)c(C)c1 35052340 571777477 /nfs/dbraw/zinc/77/74/77/571777477.db2.gz CIQADXAUPOBLGQ-UHFFFAOYSA-N 1 0 193.290 2.503 20 10 AFCDRO CCC[N@H+](CC)Cc1ccc(N)cc1 37094479 572080859 /nfs/dbraw/zinc/08/08/59/572080859.db2.gz ZHEYSSGESDKFCX-UHFFFAOYSA-N 1 0 192.306 2.501 20 10 AFCDRO C[C@H]([NH2+]C1CCC1)c1ccccc1O 52207317 572337264 /nfs/dbraw/zinc/33/72/64/572337264.db2.gz GBUAGPFYVRTAJM-VIFPVBQESA-N 1 0 191.274 2.595 20 10 AFCDRO Cc1cc(O)c([C@H](C)[NH3+])c(C)c1Cl 71455002 572822444 /nfs/dbraw/zinc/82/24/44/572822444.db2.gz XPUILYZPAYGOTR-ZETCQYMHSA-N 1 0 199.681 2.682 20 10 AFCDRO Cc1cc(O)c([C@@H](C)[NH3+])c(C)c1Cl 71455001 572823087 /nfs/dbraw/zinc/82/30/87/572823087.db2.gz XPUILYZPAYGOTR-SSDOTTSWSA-N 1 0 199.681 2.682 20 10 AFCDRO CC[C@@H]([NH3+])c1cc(C(C)C)ccc1O 238271001 573078528 /nfs/dbraw/zinc/07/85/28/573078528.db2.gz LZQGMZUKPPNOER-LLVKDONJSA-N 1 0 193.290 2.925 20 10 AFCDRO CC[C@@H](C)[N@H+](C)Cc1ccccc1O 132511361 573315943 /nfs/dbraw/zinc/31/59/43/573315943.db2.gz MHCSKSFKCWYGLL-SNVBAGLBSA-N 1 0 193.290 2.623 20 10 AFCDRO CC[N@H+](Cc1ccccc1O)C(C)C 132565264 573318823 /nfs/dbraw/zinc/31/88/23/573318823.db2.gz LNHDNVTWUJQEHR-UHFFFAOYSA-N 1 0 193.290 2.623 20 10 AFCDRO CCC[N@H+](C)Cc1cc(C)ccc1O 132574834 573320330 /nfs/dbraw/zinc/32/03/30/573320330.db2.gz LQFUHMSWWUDIBJ-UHFFFAOYSA-N 1 0 193.290 2.542 20 10 AFCDRO Cc1ccc(O)c([C@H]([NH3+])C(C)(C)C)c1 238457876 573651232 /nfs/dbraw/zinc/65/12/32/573651232.db2.gz DGKWSZLFWJPQCJ-NSHDSACASA-N 1 0 193.290 2.747 20 10 AFCDRO CC(C)[C@H]([NH3+])c1cc(Cl)ccc1O 75854074 573712518 /nfs/dbraw/zinc/71/25/18/573712518.db2.gz CQYGNCANTVAREV-JTQLQIEISA-N 1 0 199.681 2.701 20 10 AFCDRO CC(C)(C)[C@@H]([NH3+])c1cc(F)ccc1O 238137237 573820169 /nfs/dbraw/zinc/82/01/69/573820169.db2.gz VZUNNNFRYULISH-JTQLQIEISA-N 1 0 197.253 2.577 20 10 AFCDRO CCC[C@@H]([NH3+])c1cc(C)cc(C)c1O 238230093 573977377 /nfs/dbraw/zinc/97/73/77/573977377.db2.gz XBPOVLBBNQLEKD-LLVKDONJSA-N 1 0 193.290 2.809 20 10 AFCDRO CCCC[NH2+][C@H](C)c1ccccc1O 19906981 582569876 /nfs/dbraw/zinc/56/98/76/582569876.db2.gz UEXFSLQNACYXCG-SNVBAGLBSA-N 1 0 193.290 2.843 20 10 AFCDRO CCCC[NH2+][C@@H](C)c1ccccc1O 19906980 582570033 /nfs/dbraw/zinc/57/00/33/582570033.db2.gz UEXFSLQNACYXCG-JTQLQIEISA-N 1 0 193.290 2.843 20 10 AFCDRO CC(C)C[NH2+][C@@H](C)c1ccccc1O 19883034 583373657 /nfs/dbraw/zinc/37/36/57/583373657.db2.gz UAEYKNXDERVMBH-JTQLQIEISA-N 1 0 193.290 2.699 20 10 AFCDRO CC(C)C[NH2+][C@H](C)c1ccccc1O 19883035 583374103 /nfs/dbraw/zinc/37/41/03/583374103.db2.gz UAEYKNXDERVMBH-SNVBAGLBSA-N 1 0 193.290 2.699 20 10 AFCDRO Cc1ccc([C@H](C)[NH2+]C2CC2)c(O)c1 20083035 583376998 /nfs/dbraw/zinc/37/69/98/583376998.db2.gz NUHJLJYPIPFEGY-VIFPVBQESA-N 1 0 191.274 2.514 20 10 AFCDRO CCC[NH2+][C@@H](C)c1ccc(C)cc1O 20084270 583377258 /nfs/dbraw/zinc/37/72/58/583377258.db2.gz SNPCNKMHPMXVNB-JTQLQIEISA-N 1 0 193.290 2.761 20 10 AFCDRO CCC[NH2+][C@H](C)c1ccc(C)cc1O 20084272 583377352 /nfs/dbraw/zinc/37/73/52/583377352.db2.gz SNPCNKMHPMXVNB-SNVBAGLBSA-N 1 0 193.290 2.761 20 10 AFCDRO Cc1ccc([C@@H](C)[NH2+]C2CC2)c(O)c1 20083032 583377442 /nfs/dbraw/zinc/37/74/42/583377442.db2.gz NUHJLJYPIPFEGY-SECBINFHSA-N 1 0 191.274 2.514 20 10 AFCDRO Cc1ccc(C[N@@H+](C)C(C)C)c(O)c1 876527529 583386890 /nfs/dbraw/zinc/38/68/90/583386890.db2.gz ILAQBDURBCXOED-UHFFFAOYSA-N 1 0 193.290 2.541 20 10 AFCDRO Cc1cccc(O)c1C[N@@H+](C)C(C)C 876527665 583387332 /nfs/dbraw/zinc/38/73/32/583387332.db2.gz JXAAYUGPENDUNG-UHFFFAOYSA-N 1 0 193.290 2.541 20 10 AFCDRO CCC[N@H+](C)Cc1c(C)cccc1O 876564696 583387912 /nfs/dbraw/zinc/38/79/12/583387912.db2.gz UKPLDVBJOPVPMF-UHFFFAOYSA-N 1 0 193.290 2.542 20 10 AFCDRO CCC[N@H+](C)Cc1ccc(C)cc1O 876564887 583388132 /nfs/dbraw/zinc/38/81/32/583388132.db2.gz WUZJKQPDSJWVTQ-UHFFFAOYSA-N 1 0 193.290 2.542 20 10 AFCDRO CC[C@@H](C)[NH2+]Cc1c(C)cccc1O 876887932 583389555 /nfs/dbraw/zinc/38/95/55/583389555.db2.gz KCUVCQXXSLTAAI-SNVBAGLBSA-N 1 0 193.290 2.589 20 10 AFCDRO CC[C@H](C)[NH2+]Cc1c(C)cccc1O 876887931 583389706 /nfs/dbraw/zinc/38/97/06/583389706.db2.gz KCUVCQXXSLTAAI-JTQLQIEISA-N 1 0 193.290 2.589 20 10 AFCDRO CCCC[NH2+]Cc1c(C)cccc1O 876906576 583389987 /nfs/dbraw/zinc/38/99/87/583389987.db2.gz CBOYZTPDQDJMOI-UHFFFAOYSA-N 1 0 193.290 2.590 20 10 AFCDRO CC(C)c1ccc(O)c([C@H](C)[NH3+])c1 211791295 583447250 /nfs/dbraw/zinc/44/72/50/583447250.db2.gz UTAPZSIBVBROOX-QMMMGPOBSA-N 1 0 179.263 2.535 20 10 AFCDRO CC[C@H](C)[N@H+](C)Cc1ccccc1O 132511557 583468059 /nfs/dbraw/zinc/46/80/59/583468059.db2.gz MHCSKSFKCWYGLL-JTQLQIEISA-N 1 0 193.290 2.623 20 10 AFCDRO