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)(C)[C@H]([NH3+])c1cc(F)ccc1[O-] 238172549 573871383 /nfs/dbraw/zinc/87/13/83/573871383.db2.gz VZUNNNFRYULISH-SNVBAGLBSA-N 0 3 197.253 2.577 20 10 AFCDHN CC[C@H]([NH3+])c1cc(Cl)cc(C)c1[O-] 95768707 673952180 /nfs/dbraw/zinc/95/21/80/673952180.db2.gz RISBSOMZPVMIMT-VIFPVBQESA-N 0 3 199.681 2.764 20 10 AFCDHN CC[C@@H]([NH3+])c1cc(Cl)cc(C)c1[O-] 95780189 673952475 /nfs/dbraw/zinc/95/24/75/673952475.db2.gz RISBSOMZPVMIMT-SECBINFHSA-N 0 3 199.681 2.764 20 10 AFCDHN C[C@@H]([NH2+]C1(C)CC1)c1ccccc1[O-] 1320872610 1170209722 /nfs/dbraw/zinc/20/97/22/1170209722.db2.gz ASHKGTYGFNZXBJ-SECBINFHSA-N 0 3 191.274 2.595 20 10 AFCDHN C[C@H]([NH2+]C1(C)CC1)c1ccccc1[O-] 1320872615 1170211720 /nfs/dbraw/zinc/21/17/20/1170211720.db2.gz ASHKGTYGFNZXBJ-VIFPVBQESA-N 0 3 191.274 2.595 20 10 AFCDHN CCC[NH2+][C@@H](C)c1cc(C)ccc1[O-] 35628441 572029931 /nfs/dbraw/zinc/02/99/31/572029931.db2.gz HOSIJMTUMPBZBP-JTQLQIEISA-N 0 3 193.290 2.761 20 10 AFCDHN C[C@H]([NH2+]C1CCC1)c1ccccc1[O-] 52207317 572337277 /nfs/dbraw/zinc/33/72/77/572337277.db2.gz GBUAGPFYVRTAJM-VIFPVBQESA-N 0 3 191.274 2.595 20 10 AFCDHN Cc1cc([O-])c([C@H](C)[NH3+])c(C)c1Cl 71455002 572822447 /nfs/dbraw/zinc/82/24/47/572822447.db2.gz XPUILYZPAYGOTR-ZETCQYMHSA-N 0 3 199.681 2.682 20 10 AFCDHN Cc1cc([O-])c([C@@H](C)[NH3+])c(C)c1Cl 71455001 572823089 /nfs/dbraw/zinc/82/30/89/572823089.db2.gz XPUILYZPAYGOTR-SSDOTTSWSA-N 0 3 199.681 2.682 20 10 AFCDHN CC(C)c1ccc([O-])c([C@@H](C)[NH3+])c1 104525157 572994550 /nfs/dbraw/zinc/99/45/50/572994550.db2.gz UTAPZSIBVBROOX-MRVPVSSYSA-N 0 3 179.263 2.535 20 10 AFCDHN CC[C@@H]([NH3+])c1cc(C(C)C)ccc1[O-] 238271001 573078534 /nfs/dbraw/zinc/07/85/34/573078534.db2.gz LZQGMZUKPPNOER-LLVKDONJSA-N 0 3 193.290 2.925 20 10 AFCDHN CC[C@@H](C)[N@H+](C)Cc1ccccc1[O-] 132511361 573315968 /nfs/dbraw/zinc/31/59/68/573315968.db2.gz MHCSKSFKCWYGLL-SNVBAGLBSA-N 0 3 193.290 2.623 20 10 AFCDHN CC[C@@H](C)[N@@H+](C)Cc1ccccc1[O-] 132511361 573315973 /nfs/dbraw/zinc/31/59/73/573315973.db2.gz MHCSKSFKCWYGLL-SNVBAGLBSA-N 0 3 193.290 2.623 20 10 AFCDHN CC[N@H+](Cc1ccccc1[O-])C(C)C 132565264 573318839 /nfs/dbraw/zinc/31/88/39/573318839.db2.gz LNHDNVTWUJQEHR-UHFFFAOYSA-N 0 3 193.290 2.623 20 10 AFCDHN CC[N@@H+](Cc1ccccc1[O-])C(C)C 132565264 573318848 /nfs/dbraw/zinc/31/88/48/573318848.db2.gz LNHDNVTWUJQEHR-UHFFFAOYSA-N 0 3 193.290 2.623 20 10 AFCDHN CCC[N@H+](C)Cc1cc(C)ccc1[O-] 132574834 573320342 /nfs/dbraw/zinc/32/03/42/573320342.db2.gz LQFUHMSWWUDIBJ-UHFFFAOYSA-N 0 3 193.290 2.542 20 10 AFCDHN CCC[N@@H+](C)Cc1cc(C)ccc1[O-] 132574834 573320348 /nfs/dbraw/zinc/32/03/48/573320348.db2.gz LQFUHMSWWUDIBJ-UHFFFAOYSA-N 0 3 193.290 2.542 20 10 AFCDHN Cc1ccc([O-])c([C@H]([NH3+])C(C)(C)C)c1 238457876 573651237 /nfs/dbraw/zinc/65/12/37/573651237.db2.gz DGKWSZLFWJPQCJ-NSHDSACASA-N 0 3 193.290 2.747 20 10 AFCDHN CC(C)(C)[C@@H]([NH3+])c1cc(F)ccc1[O-] 238137237 573820174 /nfs/dbraw/zinc/82/01/74/573820174.db2.gz VZUNNNFRYULISH-JTQLQIEISA-N 0 3 197.253 2.577 20 10 AFCDHN CCCC[NH2+][C@H](C)c1ccccc1[O-] 19906981 582569890 /nfs/dbraw/zinc/56/98/90/582569890.db2.gz UEXFSLQNACYXCG-SNVBAGLBSA-N 0 3 193.290 2.843 20 10 AFCDHN CCCC[NH2+][C@@H](C)c1ccccc1[O-] 19906980 582570034 /nfs/dbraw/zinc/57/00/34/582570034.db2.gz UEXFSLQNACYXCG-JTQLQIEISA-N 0 3 193.290 2.843 20 10 AFCDHN CC(C)C[NH2+][C@@H](C)c1ccccc1[O-] 19883034 583373666 /nfs/dbraw/zinc/37/36/66/583373666.db2.gz UAEYKNXDERVMBH-JTQLQIEISA-N 0 3 193.290 2.699 20 10 AFCDHN CC(C)C[NH2+][C@H](C)c1ccccc1[O-] 19883035 583374105 /nfs/dbraw/zinc/37/41/05/583374105.db2.gz UAEYKNXDERVMBH-SNVBAGLBSA-N 0 3 193.290 2.699 20 10 AFCDHN Cc1ccc([C@H](C)[NH2+]C2CC2)c([O-])c1 20083035 583377004 /nfs/dbraw/zinc/37/70/04/583377004.db2.gz NUHJLJYPIPFEGY-VIFPVBQESA-N 0 3 191.274 2.514 20 10 AFCDHN CCC[NH2+][C@@H](C)c1ccc(C)cc1[O-] 20084270 583377260 /nfs/dbraw/zinc/37/72/60/583377260.db2.gz SNPCNKMHPMXVNB-JTQLQIEISA-N 0 3 193.290 2.761 20 10 AFCDHN CCC[NH2+][C@H](C)c1ccc(C)cc1[O-] 20084272 583377355 /nfs/dbraw/zinc/37/73/55/583377355.db2.gz SNPCNKMHPMXVNB-SNVBAGLBSA-N 0 3 193.290 2.761 20 10 AFCDHN Cc1ccc([C@@H](C)[NH2+]C2CC2)c([O-])c1 20083032 583377445 /nfs/dbraw/zinc/37/74/45/583377445.db2.gz NUHJLJYPIPFEGY-SECBINFHSA-N 0 3 191.274 2.514 20 10 AFCDHN Cc1ccc(C[N@@H+](C)C(C)C)c([O-])c1 876527529 583386892 /nfs/dbraw/zinc/38/68/92/583386892.db2.gz ILAQBDURBCXOED-UHFFFAOYSA-N 0 3 193.290 2.541 20 10 AFCDHN Cc1ccc(C[N@H+](C)C(C)C)c([O-])c1 876527529 583386893 /nfs/dbraw/zinc/38/68/93/583386893.db2.gz ILAQBDURBCXOED-UHFFFAOYSA-N 0 3 193.290 2.541 20 10 AFCDHN Cc1cccc([O-])c1C[N@@H+](C)C(C)C 876527665 583387335 /nfs/dbraw/zinc/38/73/35/583387335.db2.gz JXAAYUGPENDUNG-UHFFFAOYSA-N 0 3 193.290 2.541 20 10 AFCDHN Cc1cccc([O-])c1C[N@H+](C)C(C)C 876527665 583387337 /nfs/dbraw/zinc/38/73/37/583387337.db2.gz JXAAYUGPENDUNG-UHFFFAOYSA-N 0 3 193.290 2.541 20 10 AFCDHN CCC[N@H+](C)Cc1c(C)cccc1[O-] 876564696 583387917 /nfs/dbraw/zinc/38/79/17/583387917.db2.gz UKPLDVBJOPVPMF-UHFFFAOYSA-N 0 3 193.290 2.542 20 10 AFCDHN CCC[N@@H+](C)Cc1c(C)cccc1[O-] 876564696 583387920 /nfs/dbraw/zinc/38/79/20/583387920.db2.gz UKPLDVBJOPVPMF-UHFFFAOYSA-N 0 3 193.290 2.542 20 10 AFCDHN CCC[N@H+](C)Cc1ccc(C)cc1[O-] 876564887 583388138 /nfs/dbraw/zinc/38/81/38/583388138.db2.gz WUZJKQPDSJWVTQ-UHFFFAOYSA-N 0 3 193.290 2.542 20 10 AFCDHN CCC[N@@H+](C)Cc1ccc(C)cc1[O-] 876564887 583388139 /nfs/dbraw/zinc/38/81/39/583388139.db2.gz WUZJKQPDSJWVTQ-UHFFFAOYSA-N 0 3 193.290 2.542 20 10 AFCDHN CC[C@@H](C)[NH2+]Cc1c(C)cccc1[O-] 876887932 583389558 /nfs/dbraw/zinc/38/95/58/583389558.db2.gz KCUVCQXXSLTAAI-SNVBAGLBSA-N 0 3 193.290 2.589 20 10 AFCDHN CC[C@H](C)[NH2+]Cc1c(C)cccc1[O-] 876887931 583389708 /nfs/dbraw/zinc/38/97/08/583389708.db2.gz KCUVCQXXSLTAAI-JTQLQIEISA-N 0 3 193.290 2.589 20 10 AFCDHN CCCC[NH2+]Cc1c(C)cccc1[O-] 876906576 583389991 /nfs/dbraw/zinc/38/99/91/583389991.db2.gz CBOYZTPDQDJMOI-UHFFFAOYSA-N 0 3 193.290 2.590 20 10 AFCDHN CC(C)c1ccc([O-])c([C@H](C)[NH3+])c1 211791295 583447256 /nfs/dbraw/zinc/44/72/56/583447256.db2.gz UTAPZSIBVBROOX-QMMMGPOBSA-N 0 3 179.263 2.535 20 10 AFCDHN CC[C@H](C)[N@H+](C)Cc1ccccc1[O-] 132511557 583468068 /nfs/dbraw/zinc/46/80/68/583468068.db2.gz MHCSKSFKCWYGLL-JTQLQIEISA-N 0 3 193.290 2.623 20 10 AFCDHN CC[C@H](C)[N@@H+](C)Cc1ccccc1[O-] 132511557 583468071 /nfs/dbraw/zinc/46/80/71/583468071.db2.gz MHCSKSFKCWYGLL-JTQLQIEISA-N 0 3 193.290 2.623 20 10 AFCDHN CC[C@@H](C)C[NH2+]Cc1ccccc1[O-] 54467074 697622641 /nfs/dbraw/zinc/62/26/41/697622641.db2.gz VTCGWLKVGJFXLT-SNVBAGLBSA-N 0 3 193.290 2.528 20 10 AFCDHN CC[C@H](C)C[NH2+]Cc1ccccc1[O-] 54467076 697622649 /nfs/dbraw/zinc/62/26/49/697622649.db2.gz VTCGWLKVGJFXLT-JTQLQIEISA-N 0 3 193.290 2.528 20 10 AFCDHN Cc1ccc(C[NH2+]C(C)(C)C)c([O-])c1 83342032 697627555 /nfs/dbraw/zinc/62/75/55/697627555.db2.gz DKJRIWGXWCCQAT-UHFFFAOYSA-N 0 3 193.290 2.589 20 10 AFCDHN CCC[N@H+](CC)Cc1ccccc1[O-] 112466223 697636127 /nfs/dbraw/zinc/63/61/27/697636127.db2.gz PIZYHMIGGFGVPK-UHFFFAOYSA-N 0 3 193.290 2.624 20 10 AFCDHN CCC[N@@H+](CC)Cc1ccccc1[O-] 112466223 697636133 /nfs/dbraw/zinc/63/61/33/697636133.db2.gz PIZYHMIGGFGVPK-UHFFFAOYSA-N 0 3 193.290 2.624 20 10 AFCDHN CC(C)[C@H](C)[NH2+]Cc1ccccc1[O-] 20523314 343073959 /nfs/dbraw/zinc/07/39/59/343073959.db2.gz IBENZXMAEDANTG-JTQLQIEISA-N 0 3 193.290 2.526 20 10 AFCDHN Cc1ccc([O-])c([C@H](C)[NH2+]C2CC2)c1 35628434 343134987 /nfs/dbraw/zinc/13/49/87/343134987.db2.gz AQOMALVCUCKIAR-VIFPVBQESA-N 0 3 191.274 2.514 20 10 AFCDHN Cc1ccc([O-])c([C@@H](C)[NH2+]C2CC2)c1 35628433 343134997 /nfs/dbraw/zinc/13/49/97/343134997.db2.gz AQOMALVCUCKIAR-SECBINFHSA-N 0 3 191.274 2.514 20 10 AFCDHN CC(C)(C)C[NH2+]Cc1ccccc1[O-] 40492405 166353864 /nfs/dbraw/zinc/35/38/64/166353864.db2.gz NSCGQMYLBHVHHB-UHFFFAOYSA-N 0 3 193.290 2.528 20 10 AFCDHN CCCCC[NH2+]Cc1ccccc1[O-] 19901292 166867357 /nfs/dbraw/zinc/86/73/57/166867357.db2.gz YPAQYHCBPYDPLY-UHFFFAOYSA-N 0 3 193.290 2.672 20 10 AFCDHN CCCC[NH2+]Cc1cccc(C)c1[O-] 83342027 166901358 /nfs/dbraw/zinc/90/13/58/166901358.db2.gz CRDPUSMBMFKETJ-UHFFFAOYSA-N 0 3 193.290 2.590 20 10 AFCDHN CCC[NH2+][C@H](CC)c1ccccc1[O-] 19432099 167001051 /nfs/dbraw/zinc/00/10/51/167001051.db2.gz NHOZEAYIOLHORN-LLVKDONJSA-N 0 3 193.290 2.843 20 10 AFCDHN CCC[NH2+][C@H](C)c1cc(F)ccc1[O-] 34666360 167001187 /nfs/dbraw/zinc/00/11/87/167001187.db2.gz JVOWBUJBGCLYOJ-MRVPVSSYSA-N 0 3 197.253 2.592 20 10 AFCDHN CCC[NH2+][C@H](C)c1cc(C)ccc1[O-] 35628442 167001412 /nfs/dbraw/zinc/00/14/12/167001412.db2.gz HOSIJMTUMPBZBP-SNVBAGLBSA-N 0 3 193.290 2.761 20 10 AFCDHN CCC[C@H]([NH3+])c1cc(C)ccc1[O-] 82726738 167081975 /nfs/dbraw/zinc/08/19/75/167081975.db2.gz VWUNUFAGMNYWLS-JTQLQIEISA-N 0 3 179.263 2.501 20 10 AFCDHN CC[NH+](CC)Cc1cccc(C)c1[O-] 1712529 167168916 /nfs/dbraw/zinc/16/89/16/167168916.db2.gz LDIGJJQBTZCIIT-UHFFFAOYSA-N 0 3 193.290 2.542 20 10 AFCDHN CC[NH+](CC)Cc1cc(C)ccc1[O-] 39988301 167170991 /nfs/dbraw/zinc/17/09/91/167170991.db2.gz BPIIGTWIPYOEIV-UHFFFAOYSA-N 0 3 193.290 2.542 20 10 AFCDHN CC[C@H]([NH2+]C1CC1)c1ccccc1[O-] 21960844 167662358 /nfs/dbraw/zinc/66/23/58/167662358.db2.gz MBNFAQMFASWZBW-NSHDSACASA-N 0 3 191.274 2.595 20 10 AFCDHN C[C@@H]([NH2+]C1CCC1)c1ccccc1[O-] 52207319 168379757 /nfs/dbraw/zinc/37/97/57/168379757.db2.gz GBUAGPFYVRTAJM-SECBINFHSA-N 0 3 191.274 2.595 20 10 AFCDHN CCC[NH2+][C@@H](CC)c1ccccc1[O-] 19432097 343055201 /nfs/dbraw/zinc/05/52/01/343055201.db2.gz NHOZEAYIOLHORN-NSHDSACASA-N 0 3 193.290 2.843 20 10 AFCDHN CCC(C)(C)[NH2+]Cc1ccccc1[O-] 19879787 343063067 /nfs/dbraw/zinc/06/30/67/343063067.db2.gz TWIXGJLVVKNVRI-UHFFFAOYSA-N 0 3 193.290 2.670 20 10 AFCDHN CC[C@H](C)[NH2+][C@H](C)c1ccccc1[O-] 19882102 343063228 /nfs/dbraw/zinc/06/32/28/343063228.db2.gz GDTSMECRFSKOFF-VHSXEESVSA-N 0 3 193.290 2.841 20 10 AFCDHN CC[C@H](C)[NH2+][C@@H](C)c1ccccc1[O-] 19882098 343063299 /nfs/dbraw/zinc/06/32/99/343063299.db2.gz GDTSMECRFSKOFF-UWVGGRQHSA-N 0 3 193.290 2.841 20 10 AFCDHN CCC(CC)[NH2+]Cc1ccccc1[O-] 19883818 343063590 /nfs/dbraw/zinc/06/35/90/343063590.db2.gz HEWRCKRYYMLUSK-UHFFFAOYSA-N 0 3 193.290 2.670 20 10 AFCDHN CC(C)[C@@H](C)[NH2+]Cc1ccccc1[O-] 20523313 343073983 /nfs/dbraw/zinc/07/39/83/343073983.db2.gz IBENZXMAEDANTG-SNVBAGLBSA-N 0 3 193.290 2.526 20 10 AFCDHN CC[C@@H]([NH2+]C1CC1)c1ccccc1[O-] 21960839 343076279 /nfs/dbraw/zinc/07/62/79/343076279.db2.gz MBNFAQMFASWZBW-LLVKDONJSA-N 0 3 191.274 2.595 20 10 AFCDHN CCCC[NH2+]Cc1cc(C)ccc1[O-] 34100863 343110551 /nfs/dbraw/zinc/11/05/51/343110551.db2.gz SUIWHANRFYVEMU-UHFFFAOYSA-N 0 3 193.290 2.590 20 10 AFCDHN CCC[NH2+][C@@H](C)c1cc(F)ccc1[O-] 34666359 343124262 /nfs/dbraw/zinc/12/42/62/343124262.db2.gz JVOWBUJBGCLYOJ-QMMMGPOBSA-N 0 3 197.253 2.592 20 10 AFCDHN CC[C@H](C)[NH2+]Cc1cc(C)ccc1[O-] 70954602 343544406 /nfs/dbraw/zinc/54/44/06/343544406.db2.gz DHPBCCRXWKJASR-JTQLQIEISA-N 0 3 193.290 2.589 20 10 AFCDHN Cc1ccc([O-])c(C[NH2+]C(C)(C)C)c1 70954478 343544432 /nfs/dbraw/zinc/54/44/32/343544432.db2.gz WTGJOBFXWAKXMJ-UHFFFAOYSA-N 0 3 193.290 2.589 20 10 AFCDHN CC(C)[NH2+][C@@H](C)c1cc(F)ccc1[O-] 87111303 343657901 /nfs/dbraw/zinc/65/79/01/343657901.db2.gz IOQIXYQPRZXHGP-QMMMGPOBSA-N 0 3 197.253 2.590 20 10 AFCDHN CC(C)[NH2+][C@H](C)c1cc(F)ccc1[O-] 87111304 343658030 /nfs/dbraw/zinc/65/80/30/343658030.db2.gz IOQIXYQPRZXHGP-MRVPVSSYSA-N 0 3 197.253 2.590 20 10 AFCDHN CC(C)C[C@@H]([NH3+])c1cc(F)ccc1[O-] 306739784 345585622 /nfs/dbraw/zinc/58/56/22/345585622.db2.gz SKLXTZWSLPXMOB-SNVBAGLBSA-N 0 3 197.253 2.577 20 10 AFCDHN CC(C)C[C@H]([NH3+])c1cc(F)ccc1[O-] 306739783 345585826 /nfs/dbraw/zinc/58/58/26/345585826.db2.gz SKLXTZWSLPXMOB-JTQLQIEISA-N 0 3 197.253 2.577 20 10 AFCDHN Cc1ccc([O-])c([C@@H]([NH3+])CC(C)C)c1 306968715 345724589 /nfs/dbraw/zinc/72/45/89/345724589.db2.gz OSTOCJSOBAVSIN-NSHDSACASA-N 0 3 193.290 2.747 20 10 AFCDHN Cc1ccc([O-])c([C@H]([NH3+])CC(C)C)c1 306968714 345724603 /nfs/dbraw/zinc/72/46/03/345724603.db2.gz OSTOCJSOBAVSIN-LLVKDONJSA-N 0 3 193.290 2.747 20 10 AFCDHN CC[C@@H](C)[NH2+][C@@H](C)c1ccccc1[O-] 19882096 351396572 /nfs/dbraw/zinc/39/65/72/351396572.db2.gz GDTSMECRFSKOFF-ZJUUUORDSA-N 0 3 193.290 2.841 20 10 AFCDHN CC[C@@H](C)[NH2+][C@H](C)c1ccccc1[O-] 19882100 351396787 /nfs/dbraw/zinc/39/67/87/351396787.db2.gz GDTSMECRFSKOFF-NXEZZACHSA-N 0 3 193.290 2.841 20 10 AFCDHN CC(C)CC[NH2+]Cc1ccccc1[O-] 19911898 351398125 /nfs/dbraw/zinc/39/81/25/351398125.db2.gz KNZOIGIGVHXZTP-UHFFFAOYSA-N 0 3 193.290 2.528 20 10 AFCDHN CC[C@@H](C)[NH2+]Cc1cc(C)ccc1[O-] 70954598 351608117 /nfs/dbraw/zinc/60/81/17/351608117.db2.gz DHPBCCRXWKJASR-SNVBAGLBSA-N 0 3 193.290 2.589 20 10 AFCDHN CC[C@H]([NH3+])c1cc(C(C)C)ccc1[O-] 238310589 573200516 /nfs/dbraw/zinc/20/05/16/573200516.db2.gz LZQGMZUKPPNOER-NSHDSACASA-N 0 3 193.290 2.925 20 10 AFCDHN Cc1ccc([O-])c([C@@H]([NH3+])C(C)(C)C)c1 238457360 573598564 /nfs/dbraw/zinc/59/85/64/573598564.db2.gz DGKWSZLFWJPQCJ-LLVKDONJSA-N 0 3 193.290 2.747 20 10 AFCDHN CC[NH+](CC)Cc1ccc(C)cc1[O-] 238252888 629825989 /nfs/dbraw/zinc/82/59/89/629825989.db2.gz XOOLOECGKILUPP-UHFFFAOYSA-N 0 3 193.290 2.542 20 10 AFCDHN C[N@H+](Cc1ccccc1[O-])C(C)(C)C 307606993 630178134 /nfs/dbraw/zinc/17/81/34/630178134.db2.gz DXTKWQPGMVBJIB-UHFFFAOYSA-N 0 3 193.290 2.623 20 10 AFCDHN C[N@@H+](Cc1ccccc1[O-])C(C)(C)C 307606993 630178138 /nfs/dbraw/zinc/17/81/38/630178138.db2.gz DXTKWQPGMVBJIB-UHFFFAOYSA-N 0 3 193.290 2.623 20 10 AFCDHN CC[C@@H](C)[NH2+]Cc1ccc(C)cc1[O-] 83342020 630845357 /nfs/dbraw/zinc/84/53/57/630845357.db2.gz NFRSQFMKDQTGPQ-SNVBAGLBSA-N 0 3 193.290 2.589 20 10 AFCDHN CCCC[NH2+]Cc1ccc(C)cc1[O-] 83342028 630846845 /nfs/dbraw/zinc/84/68/45/630846845.db2.gz RUPDXVXMWVNDBO-UHFFFAOYSA-N 0 3 193.290 2.590 20 10 AFCDHN CC[C@H](C)[NH2+]Cc1ccc(C)cc1[O-] 83342021 630847363 /nfs/dbraw/zinc/84/73/63/630847363.db2.gz NFRSQFMKDQTGPQ-JTQLQIEISA-N 0 3 193.290 2.589 20 10 AFCDHN