smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c2[nH]c([C@@H]3CC(=O)C[C@@H](c4nc5c([nH]4)n(C)c(=O)n(C)c5=O)N3)nc2c(=O)n(C)c1=O ZINC000001691932 194131705 /nfs/dbraw/zinc/13/17/05/194131705.db2.gz YPYFELFDJGPCTJ-IUCAKERBSA-N 0 0 455.435 -2.031 40 0 in-vitro JAABRN Cn1c2[nH]c([C@H]3CC(=O)C[C@H](c4nc5c([nH]4)n(C)c(=O)n(C)c5=O)N3)nc2c(=O)n(C)c1=O ZINC000001691933 194131618 /nfs/dbraw/zinc/13/16/18/194131618.db2.gz YPYFELFDJGPCTJ-RKDXNWHRSA-N 0 0 455.435 -2.031 40 0 in-vitro JAABRN C[C@H](NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000003917694 194366672 /nfs/dbraw/zinc/36/66/72/194366672.db2.gz LNDPHUOSLCCHHY-PYJNHQTQSA-N 0 0 469.499 -2.558 40 0 JAABRN COCC(=O)N1CC[C@H](n2nnc(C(N)=O)c2C(N)=O)C[C@H]1C(=O)N[C@H](CC(C)C)C(N)=O ZINC000004151677 522751941 /nfs/dbraw/zinc/75/19/41/522751941.db2.gz ZULHGAVWADVMOS-TUAOUCFPSA-N 0 0 466.499 -2.329 40 0 biogenic,in-vitro JAABRN CS(=O)(=O)CC[C@H](NC(=O)C1=C[C@@H](NC(=O)Nc2ccc(F)cc2F)[C@@H](O)[C@H](O)C1)C(N)=O ZINC000004200806 194384301 /nfs/dbraw/zinc/38/43/01/194384301.db2.gz WKHHHIFMVZWAGB-ZJIFWQFVSA-N 0 0 490.485 -1.088 40 0 biogenic,in-vitro JAABRN NC(=O)c1nnn([C@H]2C[C@H]3C(=O)N4CC[C@H](NC(=O)c5cccs5)[C@H]4C(=O)N3C2)c1C(N)=O ZINC000004221577 527104396 /nfs/dbraw/zinc/10/43/96/527104396.db2.gz XYIZVRAPIDBLSD-YVNDNENWSA-N 0 0 472.487 -1.908 40 0 biogenic,in-vitro JAABRN NC(=O)CNC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C1 ZINC000004221829 526886676 /nfs/dbraw/zinc/88/66/76/526886676.db2.gz GNEJWFBKSXHGNT-MDHDOXDCSA-N 0 0 455.411 -1.800 40 0 biogenic,in-vitro JAABRN NC(=O)CNC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@@H](NC(=O)Nc2ccc(OC(F)(F)F)cc2)C1 ZINC000004221830 526886733 /nfs/dbraw/zinc/88/67/33/526886733.db2.gz CYRAFCIXVLYVRT-IQDSPRDJSA-N 0 0 450.370 -1.077 40 0 biogenic,in-vitro JAABRN C[C@@H](NC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C1)C(N)=O ZINC000004221831 525279697 /nfs/dbraw/zinc/27/96/97/525279697.db2.gz QSRKAKFPSMWDEO-VWMUIYSKSA-N 0 0 469.438 -1.411 40 0 biogenic,in-vitro JAABRN CC(C)C[C@@H](NC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@@H](NC(=O)CS(=O)(=O)c2ccccc2)C1)C(N)=O ZINC000004221836 519244170 /nfs/dbraw/zinc/24/41/70/519244170.db2.gz OJEJIXUWEBURDB-JVKMFMNGSA-N 0 0 485.559 -1.792 40 0 biogenic,in-vitro JAABRN COc1ccc(C[C@H](NC(=O)[C@@]2(O)C[C@@H](O)[C@H](O)[C@@H](NC(=O)c3cccnc3)C2)C(N)=O)cc1 ZINC000004221871 524156742 /nfs/dbraw/zinc/15/67/42/524156742.db2.gz IOAQKCFZLFXIED-AUQMSGCKSA-N 0 0 472.498 -1.352 40 0 biogenic,in-vitro JAABRN O=C(N[C@H]1CCCNC1=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C1 ZINC000004221887 527028467 /nfs/dbraw/zinc/02/84/67/527028467.db2.gz RVORVAUYUNIRSW-YPIIOCQESA-N 0 0 495.476 -1.006 40 0 biogenic,in-vitro JAABRN COC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H]1CN(S(C)(=O)=O)CCN1S(C)(=O)=O ZINC000004277799 523909828 /nfs/dbraw/zinc/90/98/28/523909828.db2.gz GAYHDBYWSYIBPO-HOTGVXAUSA-N 0 0 477.561 -1.199 40 0 biogenic,in-vitro JAABRN COCC(=O)N1CCN(S(C)(=O)=O)C[C@@H]1C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000004277971 522748009 /nfs/dbraw/zinc/74/80/09/522748009.db2.gz NZLIAGDMOYXAEQ-IAGOWNOFSA-N 0 0 465.532 -1.201 40 0 biogenic,in-vitro JAABRN COCCOCCOC(=O)[C@@](CO)(C[C@@](CO)(C(C)=O)C(=O)OCCOCCOC)C(C)=O ZINC000004803144 524011322 /nfs/dbraw/zinc/01/13/22/524011322.db2.gz WVXXJCYHRMZUTD-NHCUHLMSSA-N 0 0 480.507 -1.076 40 0 JAABRN COCCOCCOC(=O)[C@](CO)(C[C@](CO)(C(C)=O)C(=O)OCCOCCOC)C(C)=O ZINC000004803153 524011176 /nfs/dbraw/zinc/01/11/76/524011176.db2.gz WVXXJCYHRMZUTD-SFTDATJTSA-N 0 0 480.507 -1.076 40 0 JAABRN Nc1nc2c(ncn2[C@H]2O[C@@H](C(Cl)(Cl)Cl)O[C@H]2[C@H](O)[C@H](O)[C@H](O)CO)c(=O)[nH]1 ZINC000004896014 554482872 /nfs/dbraw/zinc/48/28/72/554482872.db2.gz WSQOWJGIWNUSGJ-AHONYHSVSA-N 0 0 460.658 -1.613 40 0 JAABRN Nc1nc2c(ncn2[C@@H]2O[C@@H](C(Cl)(Cl)Cl)O[C@H]2[C@H](O)[C@H](O)[C@H](O)CO)c(=O)[nH]1 ZINC000004896015 194401287 /nfs/dbraw/zinc/40/12/87/194401287.db2.gz WSQOWJGIWNUSGJ-NAKXUUNFSA-N 0 0 460.658 -1.613 40 0 JAABRN Nc1nc2c(ncn2[C@H]2O[C@@H](C(Cl)(Cl)Cl)O[C@@H]2[C@H](O)[C@H](O)[C@H](O)CO)c(=O)[nH]1 ZINC000004896016 527559529 /nfs/dbraw/zinc/55/95/29/527559529.db2.gz WSQOWJGIWNUSGJ-GREYNGGPSA-N 0 0 460.658 -1.613 40 0 JAABRN Nc1nc2c(ncn2[C@@H]2O[C@@H](C(Cl)(Cl)Cl)O[C@@H]2[C@H](O)[C@H](O)[C@H](O)CO)c(=O)[nH]1 ZINC000004896017 527559708 /nfs/dbraw/zinc/55/97/08/527559708.db2.gz WSQOWJGIWNUSGJ-XVFMIYNHSA-N 0 0 460.658 -1.613 40 0 JAABRN NC(N)NN=CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)C=NNC(N)N)cc2)cc1 ZINC000004958195 554483836 /nfs/dbraw/zinc/48/38/36/554483836.db2.gz IVLIZWSUWCRVCM-UHFFFAOYSA-N 0 0 476.523 -1.628 40 0 JAABRN [NH3+]CC(=O)NCC(=O)NCC(=O)NCCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000004958384 554483798 /nfs/dbraw/zinc/48/37/98/554483798.db2.gz XRQICAQKODIOEU-OAHLLOKOSA-N 0 0 451.480 -1.156 40 0 JAABRN CC(=O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000005220864 554487444 /nfs/dbraw/zinc/48/74/44/554487444.db2.gz KFKKTSXEZGNSGC-JLHDYFKBSA-N 0 0 460.367 -1.069 40 0 JAABRN CC(=O)OC[C@@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000005220867 554487484 /nfs/dbraw/zinc/48/74/84/554487484.db2.gz KFKKTSXEZGNSGC-WNZSCWOMSA-N 0 0 460.367 -1.069 40 0 JAABRN CC(=O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005220872 554487350 /nfs/dbraw/zinc/48/73/50/554487350.db2.gz KFKKTSXEZGNSGC-LFYQSXPISA-N 0 0 460.367 -1.069 40 0 JAABRN CC(=O)OC[C@@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005220877 194403820 /nfs/dbraw/zinc/40/38/20/194403820.db2.gz KFKKTSXEZGNSGC-CEEVZKBLSA-N 0 0 460.367 -1.069 40 0 JAABRN CS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)[C@@H](C(=O)N[C@H]2CCCNC2=O)C1 ZINC000005414745 554490725 /nfs/dbraw/zinc/49/07/25/554490725.db2.gz QAZOLWAUGAPSGT-LSDHHAIUSA-N 0 0 462.525 -1.145 40 0 biogenic,in-vitro JAABRN CC(=O)OC[C@H]1O[C@@H](N2C(=O)NC(=O)[C@@H]3[C@H]4OC(=O)O[C@@H]4[C@@H]32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005430685 554490946 /nfs/dbraw/zinc/49/09/46/554490946.db2.gz QWZPSFKHNSAQTD-YFHPOHOBSA-N 0 0 456.360 -1.408 40 0 JAABRN CC(=O)OC[C@@H]1O[C@@H](N2C(=O)NC(=O)[C@@H]3[C@H]4OC(=O)O[C@@H]4[C@@H]32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005430686 554490981 /nfs/dbraw/zinc/49/09/81/554490981.db2.gz QWZPSFKHNSAQTD-ZUWSYTBHSA-N 0 0 456.360 -1.408 40 0 JAABRN CS(=O)(=O)N1CCN(C(=O)CS(=O)(=O)c2ccccc2)C[C@H]1C(=O)N[C@H]1CCCNC1=O ZINC000005440769 525175352 /nfs/dbraw/zinc/17/53/52/525175352.db2.gz QTMYWNFSQVZBGE-HOTGVXAUSA-N 0 0 486.572 -1.673 40 0 biogenic,in-vitro JAABRN CNC(=O)[C@@H]1OCCOCCO[C@@H](C(=O)NC)[C@@H](C(=O)NC)OCCOCCO[C@@H]1C(=O)NC ZINC000005496624 554491584 /nfs/dbraw/zinc/49/15/84/554491584.db2.gz UYUDHBVYLNNXPK-GEEKYZPCSA-N 0 0 492.526 -3.442 40 0 JAABRN CC(=O)OC[C@H]1O[C@@H](n2nnc3c2[nH]c(=O)n(C)c3=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000005545032 519756614 /nfs/dbraw/zinc/75/66/14/519756614.db2.gz NIXWENKTWFOKRO-VODCLGIDSA-N 0 0 497.417 -1.926 40 0 JAABRN CC(=O)OC[C@@H]1O[C@@H](n2nnc3c2[nH]c(=O)n(C)c3=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000005545034 519756361 /nfs/dbraw/zinc/75/63/61/519756361.db2.gz NIXWENKTWFOKRO-GKHXFJEZSA-N 0 0 497.417 -1.926 40 0 JAABRN CC(=O)OC[C@H]1O[C@@H](n2nnc3c2[nH]c(=O)n(C)c3=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005545036 519756661 /nfs/dbraw/zinc/75/66/61/519756661.db2.gz NIXWENKTWFOKRO-UDUPSFLGSA-N 0 0 497.417 -1.926 40 0 JAABRN CC(=O)OC[C@@H]1O[C@@H](n2nnc3c2[nH]c(=O)n(C)c3=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005545037 519756329 /nfs/dbraw/zinc/75/63/29/519756329.db2.gz NIXWENKTWFOKRO-ZYRMLZRHSA-N 0 0 497.417 -1.926 40 0 JAABRN CC(=O)OC[C@H]1O[C@@H](Nc2[nH]c(=O)n(C)c(=O)c2C=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000005545162 519756423 /nfs/dbraw/zinc/75/64/23/519756423.db2.gz FVGHSVBMDIYDAT-AAEZLKGMSA-N 0 0 499.429 -1.619 40 0 JAABRN CC(=O)OC[C@@H]1O[C@@H](Nc2[nH]c(=O)n(C)c(=O)c2C=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000005545163 519756191 /nfs/dbraw/zinc/75/61/91/519756191.db2.gz FVGHSVBMDIYDAT-IQWQSGHPSA-N 0 0 499.429 -1.619 40 0 JAABRN CC(=O)OC[C@H]1O[C@@H](Nc2[nH]c(=O)n(C)c(=O)c2C=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005545164 519756271 /nfs/dbraw/zinc/75/62/71/519756271.db2.gz FVGHSVBMDIYDAT-KCYAQADSSA-N 0 0 499.429 -1.619 40 0 JAABRN CC(=O)OC[C@@H]1O[C@@H](Nc2[nH]c(=O)n(C)c(=O)c2C=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005545165 519756217 /nfs/dbraw/zinc/75/62/17/519756217.db2.gz FVGHSVBMDIYDAT-ULQWZQFMSA-N 0 0 499.429 -1.619 40 0 JAABRN CC(=O)OC[C@H]1O[C@@H](n2c3n[nH]nc3c(=O)[nH]c2=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000005724174 519756636 /nfs/dbraw/zinc/75/66/36/519756636.db2.gz RVNWIFWWWPAOCB-RRSBLJIESA-N 0 0 483.390 -1.937 40 0 JAABRN CC(=O)OC[C@@H]1O[C@@H](n2c3n[nH]nc3c(=O)[nH]c2=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000005724176 519756107 /nfs/dbraw/zinc/75/61/07/519756107.db2.gz RVNWIFWWWPAOCB-OKDJTYDRSA-N 0 0 483.390 -1.937 40 0 JAABRN CC(=O)OC[C@H]1O[C@@H](n2c3n[nH]nc3c(=O)[nH]c2=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005724177 554493132 /nfs/dbraw/zinc/49/31/32/554493132.db2.gz RVNWIFWWWPAOCB-FOEYPUJISA-N 0 0 483.390 -1.937 40 0 JAABRN CC(=O)OC[C@@H]1O[C@@H](n2c3n[nH]nc3c(=O)[nH]c2=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005724179 194406987 /nfs/dbraw/zinc/40/69/87/194406987.db2.gz RVNWIFWWWPAOCB-LNKRAPBGSA-N 0 0 483.390 -1.937 40 0 JAABRN CSc1nc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(I)c(=O)n1C ZINC000005760540 554493831 /nfs/dbraw/zinc/49/38/31/554493831.db2.gz LDQSMFRFUUVYOU-BCROTXFESA-N 0 0 459.262 -1.681 40 0 JAABRN CSc1nc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(I)c(=O)n1C ZINC000005760542 554493711 /nfs/dbraw/zinc/49/37/11/554493711.db2.gz LDQSMFRFUUVYOU-HPBSYMDFSA-N 0 0 459.262 -1.681 40 0 JAABRN CSc1nc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(I)c(=O)n1C ZINC000005760544 194407237 /nfs/dbraw/zinc/40/72/37/194407237.db2.gz LDQSMFRFUUVYOU-DPWWFHJDSA-N 0 0 459.262 -1.681 40 0 JAABRN CSc1nc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(I)c(=O)n1C ZINC000005760545 554493838 /nfs/dbraw/zinc/49/38/38/554493838.db2.gz LDQSMFRFUUVYOU-BDYQZXKHSA-N 0 0 459.262 -1.681 40 0 JAABRN CC(=O)OC[C@H]1O[C@@H](Nc2[nH]c(=O)[nH]c(=O)c2N=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000005767772 519756382 /nfs/dbraw/zinc/75/63/82/519756382.db2.gz RNTPYPPKVHYVEK-RRSBLJIESA-N 0 0 486.390 -1.044 40 0 JAABRN CC(=O)OC[C@@H]1O[C@@H](Nc2[nH]c(=O)[nH]c(=O)c2N=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000005767774 519756153 /nfs/dbraw/zinc/75/61/53/519756153.db2.gz RNTPYPPKVHYVEK-OKDJTYDRSA-N 0 0 486.390 -1.044 40 0 JAABRN CC(=O)OC[C@H]1O[C@@H](Nc2[nH]c(=O)[nH]c(=O)c2N=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005767775 519756292 /nfs/dbraw/zinc/75/62/92/519756292.db2.gz RNTPYPPKVHYVEK-FOEYPUJISA-N 0 0 486.390 -1.044 40 0 JAABRN CC(=O)OC[C@@H]1O[C@@H](Nc2[nH]c(=O)[nH]c(=O)c2N=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005767776 519756133 /nfs/dbraw/zinc/75/61/33/519756133.db2.gz RNTPYPPKVHYVEK-LNKRAPBGSA-N 0 0 486.390 -1.044 40 0 JAABRN CC[C@@H](C)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@@H]1CCC(=O)N1)C(=O)OC ZINC000006631998 554557297 /nfs/dbraw/zinc/55/72/97/554557297.db2.gz AKKNPRSVNKMTLR-YCCFLXJFSA-N 0 0 456.540 -1.023 40 0 JAABRN CC[C@@H](C)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@@H]1CCC(=O)N1)C(=O)OC ZINC000006632014 554557303 /nfs/dbraw/zinc/55/73/03/554557303.db2.gz AKKNPRSVNKMTLR-JRBZFYFNSA-N 0 0 456.540 -1.023 40 0 JAABRN CC[C@H](C)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@@H]1CCC(=O)N1)C(=O)OC ZINC000006821407 554558508 /nfs/dbraw/zinc/55/85/08/554558508.db2.gz AKKNPRSVNKMTLR-XGYYKPKNSA-N 0 0 456.540 -1.023 40 0 JAABRN CC[C@H](C)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@@H]1CCC(=O)N1)C(=O)OC ZINC000006821425 554558544 /nfs/dbraw/zinc/55/85/44/554558544.db2.gz AKKNPRSVNKMTLR-DEQQHWRFSA-N 0 0 456.540 -1.023 40 0 JAABRN [NH3+]CC(=O)NCC(=O)NCC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000008619185 527158844 /nfs/dbraw/zinc/15/88/44/527158844.db2.gz XRQICAQKODIOEU-HNNXBMFYSA-N 0 0 451.480 -1.156 40 0 JAABRN CC(=O)N(C[C@H]1O[C@@H](CC(=O)NC(C)C)[C@H](O)[C@@H]1O)C[C@H]1O[C@@H](CC(=O)NC(C)C)[C@H](O)[C@@H]1O ZINC000008643765 519466221 /nfs/dbraw/zinc/46/62/21/519466221.db2.gz KQQCRTDJURNGPY-LPYBBYSPSA-N 0 0 489.566 -2.357 40 0 biogenic,in-vitro JAABRN C[C@H]([C@H]([NH3+])C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@@H](N2C=CC(=O)NC2)[C@@H](O)[C@H]1O)[C@H](O)c1ccc(O)cn1 ZINC000008652470 526029863 /nfs/dbraw/zinc/02/98/63/526029863.db2.gz PGBYIOPFOJDENC-SOMBPVFTSA-N 0 0 481.462 -3.297 40 0 JAABRN C[C@@H]([C@H]([NH3+])C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@@H](N2C=CC(=O)NC2)[C@@H](O)[C@H]1O)[C@H](O)c1ccc(O)cn1 ZINC000008652471 526023356 /nfs/dbraw/zinc/02/33/56/526023356.db2.gz PGBYIOPFOJDENC-DLWBXHEDSA-N 0 0 481.462 -3.297 40 0 JAABRN C[C@@H]([C@@H](O)c1ccc(O)cn1)[C@H]([NH3+])C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@@H](N2C=CC(=O)NC2)[C@@H](O)[C@H]1O ZINC000008652472 526019642 /nfs/dbraw/zinc/01/96/42/526019642.db2.gz PGBYIOPFOJDENC-UVFQNZHJSA-N 0 0 481.462 -3.297 40 0 JAABRN C[C@H]([C@@H](O)c1ccc(O)cn1)[C@H]([NH3+])C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@@H](N2C=CC(=O)NC2)[C@@H](O)[C@H]1O ZINC000008652473 526020602 /nfs/dbraw/zinc/02/06/02/526020602.db2.gz PGBYIOPFOJDENC-MOQAFJMISA-N 0 0 481.462 -3.297 40 0 JAABRN CCOC(=O)NC(=O)c1cn(CCN2CCN(c3ncnc4nc[nH]c43)CC2)c(=O)[nH]c1=O ZINC000008652865 520972528 /nfs/dbraw/zinc/97/25/28/520972528.db2.gz UVORGMAGKSQHDP-UHFFFAOYSA-N 0 0 457.451 -1.089 40 0 JAABRN CCCCO[C@H]1[C@@H]([C@H](O)CO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2NC(C)=O)O[C@H]2OC(C)(C)O[C@@H]21 ZINC000010001626 555590317 /nfs/dbraw/zinc/59/03/17/555590317.db2.gz MRCWEINQSGSHLT-KWWNJJANSA-N 0 0 479.523 -1.631 40 0 JAABRN CCCCO[C@@H]1[C@@H]([C@H](O)CO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2NC(C)=O)O[C@H]2OC(C)(C)O[C@H]12 ZINC000010001627 555590357 /nfs/dbraw/zinc/59/03/57/555590357.db2.gz MRCWEINQSGSHLT-ISSGOXEFSA-N 0 0 479.523 -1.631 40 0 JAABRN CCCCO[C@H]1[C@@H]([C@H](O)CO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2NC(C)=O)O[C@H]2OC(C)(C)O[C@H]21 ZINC000010001628 555590353 /nfs/dbraw/zinc/59/03/53/555590353.db2.gz MRCWEINQSGSHLT-JNUFXKQISA-N 0 0 479.523 -1.631 40 0 JAABRN CCCCO[C@@H]1[C@@H]([C@H](O)CO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2NC(C)=O)O[C@H]2OC(C)(C)O[C@@H]12 ZINC000010001629 555590311 /nfs/dbraw/zinc/59/03/11/555590311.db2.gz MRCWEINQSGSHLT-RFHIXWQASA-N 0 0 479.523 -1.631 40 0 JAABRN Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCNC(=O)[C@@H]1CC(=O)N1CCN(c2ccccc2)CC1 ZINC000010339268 555693519 /nfs/dbraw/zinc/69/35/19/555693519.db2.gz WCUKRIWZNNONRB-INIZCTEOSA-N 0 0 490.542 -1.400 40 0 JAABRN Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCNC(=O)[C@H]1CC(=O)N1CCN(c2ccccc2)CC1 ZINC000010339269 555693557 /nfs/dbraw/zinc/69/35/57/555693557.db2.gz WCUKRIWZNNONRB-MRXNPFEDSA-N 0 0 490.542 -1.400 40 0 JAABRN Cc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](CC(=O)NCCN3CCOCC3)[C@H](O)[C@@H]2O)cc1 ZINC000012603937 195048755 /nfs/dbraw/zinc/04/87/55/195048755.db2.gz BNJYZGNBFQOIDY-KVPLUYHFSA-N 0 0 457.549 -1.399 40 0 biogenic,in-vitro JAABRN O=C(C[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O)NCCN1CCOCC1 ZINC000012603940 195048769 /nfs/dbraw/zinc/04/87/69/195048769.db2.gz DEOYBNZKORBCSE-OGWHTMIXSA-N 0 0 477.967 -1.054 40 0 biogenic,in-vitro JAABRN CS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 ZINC000013510341 555482265 /nfs/dbraw/zinc/48/22/65/555482265.db2.gz IUOZIZVVMDMUAW-UHFFFAOYSA-N 0 0 453.564 -1.027 40 0 JAABRN Cn1c2[nH]c([C@H]3CC(=O)C[C@@H](c4nc5c([nH]4)n(C)c(=O)n(C)c5=O)N3)nc2c(=O)n(C)c1=O ZINC000013786299 555619013 /nfs/dbraw/zinc/61/90/13/555619013.db2.gz YPYFELFDJGPCTJ-DTORHVGOSA-N 0 0 455.435 -2.031 40 0 in-vitro JAABRN O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)NCCN3CCOCC3)CN21)N1CCOCC1 ZINC000015708269 555953671 /nfs/dbraw/zinc/95/36/71/555953671.db2.gz XHFMUPRNJCXSKG-KSZLIROESA-N 0 0 468.624 -1.637 40 0 biogenic,in-vitro JAABRN CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]([NH3+])CO)C(=O)[O-] ZINC000015721309 555955482 /nfs/dbraw/zinc/95/54/82/555955482.db2.gz GTYVWTFUSMUWHM-VGWMRTNUSA-N 0 0 486.547 -2.461 40 0 JAABRN NC(=[NH2+])NCCC[C@H](NC(=O)C[NH3+])C(=O)N[C@@H](CC(=O)[O-])C(=O)NCC(=O)N[C@@H](CO)C(=O)[O-] ZINC000015721324 555955463 /nfs/dbraw/zinc/95/54/63/555955463.db2.gz LDOAJVVLPHLOOI-GUBZILKMSA-N 0 0 490.474 -5.669 40 0 JAABRN C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-] ZINC000015721403 555956004 /nfs/dbraw/zinc/95/60/04/555956004.db2.gz RUUNLLXEBIVUAQ-YTORKDELSA-N 0 0 465.507 -1.635 40 0 JAABRN CC(C)[C@H]([NH3+])C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)[O-])C(C)C ZINC000015721457 555955860 /nfs/dbraw/zinc/95/58/60/555955860.db2.gz RLCSROTYKMPBDL-USJZOSNVSA-N 0 0 498.581 -2.077 40 0 JAABRN CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000015721676 555956139 /nfs/dbraw/zinc/95/61/39/555956139.db2.gz LVPCJMUBOHOZHE-LLLJDESDSA-N 0 0 481.554 -1.604 40 0 JAABRN C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)[NH3+])C(=O)[O-])C(=O)[O-] ZINC000015722130 555956566 /nfs/dbraw/zinc/95/65/66/555956566.db2.gz MCIBYIIODNXVSL-MQLXINIDSA-N 0 0 488.542 -2.609 40 0 JAABRN CC(=O)N[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1OCCN1C(=O)CCC1=O ZINC000016321083 519701543 /nfs/dbraw/zinc/70/15/43/519701543.db2.gz UNAXCZGMNOTVFY-YLLORCDKSA-N 0 0 472.447 -1.192 40 0 JAABRN CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1OCCN1C(=O)CCC1=O ZINC000016321085 519691222 /nfs/dbraw/zinc/69/12/22/519691222.db2.gz UNAXCZGMNOTVFY-ZNLXNUBKSA-N 0 0 472.447 -1.192 40 0 JAABRN CC(=O)OC[C@H](O)Cn1c(=O)n(C[C@@H](O)COC(C)=O)c(=O)n(C[C@@H](O)COC(C)=O)c1=O ZINC000016321702 556135204 /nfs/dbraw/zinc/13/52/04/556135204.db2.gz CLOVTSIFUKGFFA-RBSFLKMASA-N 0 0 477.423 -4.056 40 0 JAABRN CC(=O)OC[C@H](O)Cn1c(=O)n(C[C@H](O)COC(C)=O)c(=O)n(C[C@H](O)COC(C)=O)c1=O ZINC000016321704 556135109 /nfs/dbraw/zinc/13/51/09/556135109.db2.gz CLOVTSIFUKGFFA-SOUVJXGZSA-N 0 0 477.423 -4.056 40 0 JAABRN CC(=O)OC[C@H](O)Cn1c(=O)n(C[C@@H](O)COC(C)=O)c(=O)n(C[C@H](O)COC(C)=O)c1=O ZINC000016321706 556135143 /nfs/dbraw/zinc/13/51/43/556135143.db2.gz CLOVTSIFUKGFFA-KFWWJZLASA-N 0 0 477.423 -4.056 40 0 JAABRN CNC(=O)[C@@H]1OCCOCCO[C@H](C(=O)NC)[C@@H](C(=O)NC)OCCOCCO[C@@H]1C(=O)NC ZINC000016940385 556181100 /nfs/dbraw/zinc/18/11/00/556181100.db2.gz UYUDHBVYLNNXPK-YHUYYLMFSA-N 0 0 492.526 -3.442 40 0 JAABRN COCCOCCOC(=O)[C@@](CO)(C[C@](CO)(C(C)=O)C(=O)OCCOCCOC)C(C)=O ZINC000017302478 556253344 /nfs/dbraw/zinc/25/33/44/556253344.db2.gz WVXXJCYHRMZUTD-OYRHEFFESA-N 0 0 480.507 -1.076 40 0 JAABRN CN(C)c1ccc(C(=O)NC[C@H]2O[C@@H](CC(=O)NCCN3CCOCC3)[C@H](O)[C@@H]2O)cc1 ZINC000020504100 522150186 /nfs/dbraw/zinc/15/01/86/522150186.db2.gz PTIJIKHVNTURRL-IZZBFERCSA-N 0 0 450.536 -1.190 40 0 biogenic,in-vitro JAABRN S=C1NCN2CCN(CNC(=S)C(=S)NCN3CCN(CNC1=S)CC3)CC2 ZINC000022451021 526386470 /nfs/dbraw/zinc/38/64/70/526386470.db2.gz SZXOAAPVXFAACH-UHFFFAOYSA-N 0 0 460.724 -1.267 40 0 in-vitro JAABRN CCOC(=O)C1=C(C)N(NC(N)=O)C2(N)N(NC(N)=O)C(C)=C(C(=O)OCC)C12C(=O)OCC ZINC000031830098 556408588 /nfs/dbraw/zinc/40/85/88/556408588.db2.gz SSLPCXAUHGVVIO-UHFFFAOYSA-N 0 0 483.482 -1.380 40 0 JAABRN CC(=O)OC[C@@H](O)Cn1c(=O)n(C[C@H](O)COC(C)=O)c(=O)n(C[C@H](O)COC(C)=O)c1=O ZINC000035185550 569677732 /nfs/dbraw/zinc/67/77/32/569677732.db2.gz CLOVTSIFUKGFFA-KKUMJFAQSA-N 0 0 477.423 -4.056 40 0 JAABRN CC(=O)N[C@H]1[C@@H](OCCN2C(=O)CCC2=O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000035191301 569678026 /nfs/dbraw/zinc/67/80/26/569678026.db2.gz UNAXCZGMNOTVFY-UYYRZJCPSA-N 0 0 472.447 -1.192 40 0 JAABRN CC(=O)N[C@@H]1[C@@H](OCCN2C(=O)CCC2=O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000035191304 569677916 /nfs/dbraw/zinc/67/79/16/569677916.db2.gz UNAXCZGMNOTVFY-ZQOVORKSSA-N 0 0 472.447 -1.192 40 0 JAABRN COC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)C1 ZINC000038143671 560086473 /nfs/dbraw/zinc/08/64/73/560086473.db2.gz DOFMBNVUGRDDTK-NZNOAPCVSA-N 0 0 480.466 -1.339 40 0 biogenic,in-vitro JAABRN C[C@]12C[C@@H](O)[C@@H]3C[C@@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]3(COC(=O)c1ccccc1)C(=O)O2 ZINC000038143679 560086480 /nfs/dbraw/zinc/08/64/80/560086480.db2.gz QQUHMASGPODSIW-ICECTASOSA-N 0 0 480.466 -1.515 40 0 biogenic,in-vitro JAABRN COC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)/C=C/c2ccccc2)C1 ZINC000038143708 560086475 /nfs/dbraw/zinc/08/64/75/560086475.db2.gz DWQNDLRNUNNJHX-NZNOAPCVSA-N 0 0 480.466 -1.339 40 0 biogenic,in-vitro JAABRN O=C(/C=C/c1ccccc1)OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O)[C@@H]4O[C@]4(CO)[C@H]32)[C@H](O)[C@@H](O)[C@@H]1O ZINC000044352341 527633745 /nfs/dbraw/zinc/63/37/45/527633745.db2.gz XZGPUOQGERGURE-LUVHZPKESA-N 0 0 492.477 -1.326 40 0 biogenic,in-vitro JAABRN CC(=O)O[C@H](O)[C@H]1O[C@@H](n2cnc3c2nc(F)nc3N)[C@@](O)(OC(C)=O)[C@@]1(O)OC(C)=O ZINC000055161902 569591021 /nfs/dbraw/zinc/59/10/21/569591021.db2.gz DZNZRTAGDVOYEG-MPTQENLXSA-N 0 0 459.343 -2.170 40 0 JAABRN CC(=O)O[C@@H](O)[C@H]1O[C@@H](n2cnc3c2nc(F)nc3N)[C@@](O)(OC(C)=O)[C@@]1(O)OC(C)=O ZINC000055161905 569591099 /nfs/dbraw/zinc/59/10/99/569591099.db2.gz DZNZRTAGDVOYEG-VSKQDYJJSA-N 0 0 459.343 -2.170 40 0 JAABRN OCCNc1nc2c(nc(N(CCO)CCO)nc2N2CCCCC2)c(N(CCO)CCO)n1 ZINC000067665026 527555516 /nfs/dbraw/zinc/55/55/16/527555516.db2.gz WGFYECZNCKLMIM-UHFFFAOYSA-N 0 0 480.570 -1.604 40 0 in-vitro JAABRN CC(=O)N(C[C@H]1O[C@@H](CC(=O)NC2CC2)[C@H](O)[C@@H]1O)C[C@H]1O[C@@H](CC(=O)NC2CC2)[C@H](O)[C@@H]1O ZINC000067879719 560049212 /nfs/dbraw/zinc/04/92/12/560049212.db2.gz ZLPODXLGXOPTSM-LPYBBYSPSA-N 0 0 485.534 -2.849 40 0 biogenic,in-vitro JAABRN CC(=O)O[C@H](O)[C@H]1O[C@@H](n2cnc3c2nc(F)nc3N)[C@](O)(OC(C)=O)[C@]1(O)OC(C)=O ZINC000071606539 569697125 /nfs/dbraw/zinc/69/71/25/569697125.db2.gz DZNZRTAGDVOYEG-NTVBXYNLSA-N 0 0 459.343 -2.170 40 0 JAABRN CC(=O)O[C@@H](O)[C@H]1O[C@@H](n2cnc3c2nc(F)nc3N)[C@](O)(OC(C)=O)[C@]1(O)OC(C)=O ZINC000071606542 569697195 /nfs/dbraw/zinc/69/71/95/569697195.db2.gz DZNZRTAGDVOYEG-YUHPLZMDSA-N 0 0 459.343 -2.170 40 0 JAABRN CC(=O)O[C@H](O)[C@@H]1O[C@@H](n2cnc3c2nc(F)nc3N)[C@](O)(OC(C)=O)[C@]1(O)OC(C)=O ZINC000071606544 569697164 /nfs/dbraw/zinc/69/71/64/569697164.db2.gz DZNZRTAGDVOYEG-BRKCAASYSA-N 0 0 459.343 -2.170 40 0 JAABRN CC(=O)O[C@@H](O)[C@@H]1O[C@@H](n2cnc3c2nc(F)nc3N)[C@](O)(OC(C)=O)[C@]1(O)OC(C)=O ZINC000071606546 569697216 /nfs/dbraw/zinc/69/72/16/569697216.db2.gz DZNZRTAGDVOYEG-KRNPMLGVSA-N 0 0 459.343 -2.170 40 0 JAABRN CC(=O)N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](C)O[C@@H]1OCc1ccccc1 ZINC000077272478 569705361 /nfs/dbraw/zinc/70/53/61/569705361.db2.gz HGURJGMYXKMOOM-QAYXKSKNSA-N 0 0 457.476 -2.001 40 0 in-vitro JAABRN COC(=O)C1=C[C@H](NC#N)[C@@H](NC(C)=O)[C@H]([C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1 ZINC000077286172 569705484 /nfs/dbraw/zinc/70/54/84/569705484.db2.gz UDLJDHWFIOYHGL-IREHDKGXSA-N 0 0 455.420 -1.187 40 0 in-vitro JAABRN COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(COC(=O)SC)=C[C@H](O)[C@H]12 ZINC000095914171 560056032 /nfs/dbraw/zinc/05/60/32/560056032.db2.gz JNDNZIPLLDTLQK-DILZHRMZSA-N 0 0 478.472 -1.751 40 0 biogenic,in-vitro JAABRN CC(=O)OC[C@H]1O[C@@H](n2c([N+](=O)[O-])nc3c2nc(N)[nH]c3=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000096031837 1067553140 /nfs/dbraw/zinc/55/31/40/1067553140.db2.gz QLINZTUHUNRZIM-IDTAVKCVSA-N 0 0 454.352 -1.066 40 0 JAABRN COCC(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@H]3C[C@@H](C(=O)N4CCO[C@H](C1)C4)N(C)C3)[C@H](O)[C@@H]2O ZINC000096129477 569736231 /nfs/dbraw/zinc/73/62/31/569736231.db2.gz PJBOAMZCTQQXCB-GLWSAMGRSA-N 0 0 470.523 -3.229 40 0 JAABRN CC(C)(C)CC(=O)N1CCN2C[C@H]1C(=O)NC[C@H]1O[C@@H](CC(=O)N[C@@H]3C[NH2+][C@@H](C3)C2=O)[C@H](O)[C@@H]1O ZINC000097976379 569748367 /nfs/dbraw/zinc/74/83/67/569748367.db2.gz QKTCSKNOLJPMQY-GLWSAMGRSA-N 0 0 495.577 -2.682 40 0 JAABRN CC(C)(C)CC(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@@H]3C[NH2+][C@@H](C3)C(=O)N3CCO[C@H](C1)C3)[C@H](O)[C@@H]2O ZINC000097976496 569748303 /nfs/dbraw/zinc/74/83/03/569748303.db2.gz CJGNIVLGGIZSBT-OCWMMRLVSA-N 0 0 482.578 -1.782 40 0 JAABRN CC(C)NC(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@H]3C[C@@H](C(=O)N4CCO[C@H](C1)C4)N(C)C3)[C@H](O)[C@@H]2O ZINC000097976586 569748345 /nfs/dbraw/zinc/74/83/45/569748345.db2.gz CAXVZDJHVVRPQC-SHUFMVBLSA-N 0 0 483.566 -2.284 40 0 JAABRN COCC(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@H]3C[C@@H](C(=O)N4CCO[C@H](C1)C4)N(C(C)C)C3)[C@H](O)[C@@H]2O ZINC000097976618 569748319 /nfs/dbraw/zinc/74/83/19/569748319.db2.gz AXJOZPXLVDGNHZ-QHPZLZSXSA-N 0 0 498.577 -2.451 40 0 JAABRN Cn1c2[nH]c(CS(=O)(=O)Cc3nc4c([nH]3)n(C)c(=O)n(C)c4=O)nc2c(=O)n(C)c1=O ZINC000100137045 569753540 /nfs/dbraw/zinc/75/35/40/569753540.db2.gz SRLFANXCTPIVJY-UHFFFAOYSA-N 0 0 450.437 -2.651 40 0 in-vitro JAABRN CC(=O)OC[C@H]1O[C@@H](N2C(=O)NC(=O)[C@@H]3[C@H]4OC(=O)O[C@@H]4[C@@H]32)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000104196792 569842771 /nfs/dbraw/zinc/84/27/71/569842771.db2.gz QWZPSFKHNSAQTD-COSVPJDISA-N 0 0 456.360 -1.408 40 0 JAABRN CC(=O)OC[C@@H]1O[C@@H](N2C(=O)NC(=O)[C@@H]3[C@H]4OC(=O)O[C@@H]4[C@@H]32)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000104196796 569842881 /nfs/dbraw/zinc/84/28/81/569842881.db2.gz QWZPSFKHNSAQTD-DIMBYHICSA-N 0 0 456.360 -1.408 40 0 JAABRN CNC(=O)[C@@H]1OCCOCCO[C@H](C(=O)NC)[C@H](C(=O)NC)OCCOCCO[C@@H]1C(=O)NC ZINC000104229282 569843568 /nfs/dbraw/zinc/84/35/68/569843568.db2.gz UYUDHBVYLNNXPK-SYMSYNOKSA-N 0 0 492.526 -3.442 40 0 JAABRN CNC(=O)[C@@H]1OCCOCCO[C@@H](C(=O)NC)[C@@H](C(=O)NC)OCCOCCO[C@H]1C(=O)NC ZINC000104229286 569843555 /nfs/dbraw/zinc/84/35/55/569843555.db2.gz UYUDHBVYLNNXPK-FPCVCCKLSA-N 0 0 492.526 -3.442 40 0 JAABRN CCCCO[C@H]1[C@@H]([C@H](O)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H]2OC(C)(C)O[C@@H]21 ZINC000105401889 1067553928 /nfs/dbraw/zinc/55/39/28/1067553928.db2.gz MRCWEINQSGSHLT-DNGINSJBSA-N 0 0 479.523 -1.631 40 0 JAABRN CCCCO[C@H]1[C@@H]([C@@H](O)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H]2OC(C)(C)O[C@@H]21 ZINC000105401893 1067554001 /nfs/dbraw/zinc/55/40/01/1067554001.db2.gz MRCWEINQSGSHLT-FKKIEUTBSA-N 0 0 479.523 -1.631 40 0 JAABRN COCC(=O)N1CCN2C[C@H]1C(=O)NC[C@H]1O[C@@H](CC(=O)N[C@H]3C[C@@H](C2=O)N(C)C3)[C@H](O)[C@@H]1O ZINC000108317232 569859471 /nfs/dbraw/zinc/85/94/71/569859471.db2.gz REYWXVXJFXTROG-QPSDCTRZSA-N 0 0 483.522 -4.130 40 0 JAABRN COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(COC(=O)SC)=C[C@@H](O)[C@H]12 ZINC000137625241 569865067 /nfs/dbraw/zinc/86/50/67/569865067.db2.gz JNDNZIPLLDTLQK-FUIAOSIISA-N 0 0 478.472 -1.751 40 0 JAABRN COC(=O)C1=CO[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H]2C(COC(=O)SC)=C[C@H](O)[C@@H]12 ZINC000138069539 569865668 /nfs/dbraw/zinc/86/56/68/569865668.db2.gz JNDNZIPLLDTLQK-KSXVZMDZSA-N 0 0 478.472 -1.751 40 0 JAABRN CC(=O)N1CCC(N2CC3(C2)C(=O)N(CCCN2CCCC2=O)C(=O)[C@@H]2C[C@@H](O)CN23)CC1 ZINC000225392996 560043767 /nfs/dbraw/zinc/04/37/67/560043767.db2.gz GGBWHPSNNBYYMQ-MOPGFXCFSA-N 0 0 461.563 -1.132 40 0 biogenic,in-vitro JAABRN O=C(N[C@@H]1C[C@H](Cn2cc(CN3CCS(=O)(=O)CC3)nn2)[C@@H](O)[C@H]1O)c1cnccn1 ZINC000225498849 560042447 /nfs/dbraw/zinc/04/24/47/560042447.db2.gz SBWFPHLNEQKWSR-WNOSKKOXSA-N 0 0 451.509 -2.161 40 0 biogenic,in-vitro JAABRN Cc1cc(C(=O)N[C@@H]2C[C@H](Cn3cc(CN4CCS(=O)(=O)CC4)nn3)[C@@H](O)[C@H]2O)no1 ZINC000225498897 560042449 /nfs/dbraw/zinc/04/24/49/560042449.db2.gz VCPNXUQWFULBRK-WNOSKKOXSA-N 0 0 454.509 -1.655 40 0 biogenic,in-vitro JAABRN Cc1cc(C(=O)N[C@@H]2C[C@H](Cn3cc(CN4CCS(=O)(=O)CC4)nn3)[C@@H](O)[C@H]2O)nn1C ZINC000225498943 560042490 /nfs/dbraw/zinc/04/24/90/560042490.db2.gz JJMQFFSXCITQQR-UWIFEVILSA-N 0 0 467.552 -1.909 40 0 biogenic,in-vitro JAABRN O=C(COc1ccccc1)N[C@@H]1C[C@H](Cn2cc(CN3CCS(=O)(=O)CC3)nn2)[C@@H](O)[C@H]1O ZINC000225498990 560042526 /nfs/dbraw/zinc/04/25/26/560042526.db2.gz ZZPKHCAKWZYWKM-SKBHOOIQSA-N 0 0 479.559 -1.186 40 0 biogenic,in-vitro JAABRN COc1cccc(CC(=O)N[C@@H]2C[C@H](Cn3cc(CN4CCS(=O)(=O)CC4)nn3)[C@@H](O)[C@H]2O)c1 ZINC000225499031 291416650 /nfs/dbraw/zinc/41/66/50/291416650.db2.gz BQCFZRSPEAWYOQ-OJWCNPDFSA-N 0 0 493.586 -1.014 40 0 biogenic,in-vitro JAABRN O=C(N[C@@H]1C[C@H](Cn2cc(CN3CCS(=O)(=O)CC3)nn2)[C@@H](O)[C@H]1O)c1cncnc1 ZINC000225499081 560042485 /nfs/dbraw/zinc/04/24/85/560042485.db2.gz FDYLMQNCPFAWAU-YYQUZTFQSA-N 0 0 451.509 -2.161 40 0 biogenic,in-vitro JAABRN CC(=O)N[C@@H]1[C@H](OCCN2C(=O)CCC2=O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000245229326 570055944 /nfs/dbraw/zinc/05/59/44/570055944.db2.gz UNAXCZGMNOTVFY-GIOXJEDJSA-N 0 0 472.447 -1.192 40 0 JAABRN CC(=O)N[C@@H]1[C@H](OCCN2C(=O)CCC2=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000245229327 570055933 /nfs/dbraw/zinc/05/59/33/570055933.db2.gz UNAXCZGMNOTVFY-KATXQCMRSA-N 0 0 472.447 -1.192 40 0 JAABRN CC(=O)N[C@@H]1[C@H](OCCN2C(=O)CCC2=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000245229328 570055980 /nfs/dbraw/zinc/05/59/80/570055980.db2.gz UNAXCZGMNOTVFY-PBOLBBRVSA-N 0 0 472.447 -1.192 40 0 JAABRN CC(=O)N[C@@H]1[C@H](OCCN2C(=O)CCC2=O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000245229329 570055964 /nfs/dbraw/zinc/05/59/64/570055964.db2.gz UNAXCZGMNOTVFY-RBUQIHAASA-N 0 0 472.447 -1.192 40 0 JAABRN CCCCO[C@@H]1[C@H]([C@H](O)CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2NC(C)=O)O[C@H]2OC(C)(C)O[C@@H]12 ZINC000245241683 570058530 /nfs/dbraw/zinc/05/85/30/570058530.db2.gz MRCWEINQSGSHLT-AXGDZLKQSA-N 0 0 479.523 -1.631 40 0 JAABRN CCCCO[C@@H]1[C@H]([C@H](O)CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2NC(C)=O)O[C@@H]2OC(C)(C)O[C@H]21 ZINC000245241684 570058546 /nfs/dbraw/zinc/05/85/46/570058546.db2.gz MRCWEINQSGSHLT-JDHVIIPZSA-N 0 0 479.523 -1.631 40 0 JAABRN CCCCO[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@H]1[C@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1NC(C)=O ZINC000245241685 570058532 /nfs/dbraw/zinc/05/85/32/570058532.db2.gz MRCWEINQSGSHLT-JXBYNDDVSA-N 0 0 479.523 -1.631 40 0 JAABRN CCCCO[C@H]1[C@H]2OC(C)(C)O[C@@H]2O[C@H]1[C@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1NC(C)=O ZINC000245241686 570058529 /nfs/dbraw/zinc/05/85/29/570058529.db2.gz MRCWEINQSGSHLT-XUQSLEBBSA-N 0 0 479.523 -1.631 40 0 JAABRN CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCC(=O)N1)C(=O)OC ZINC000245333750 570066959 /nfs/dbraw/zinc/06/69/59/570066959.db2.gz AKKNPRSVNKMTLR-BWJWTDLKSA-N 0 0 456.540 -1.023 40 0 JAABRN CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@@H]1CCC(=O)N1)C(=O)OC ZINC000245333753 570066954 /nfs/dbraw/zinc/06/69/54/570066954.db2.gz AKKNPRSVNKMTLR-JGFGOLAASA-N 0 0 456.540 -1.023 40 0 JAABRN CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H]1CCC(=O)N1)C(=O)OC ZINC000245333756 570066966 /nfs/dbraw/zinc/06/69/66/570066966.db2.gz AKKNPRSVNKMTLR-PFFSRIRZSA-N 0 0 456.540 -1.023 40 0 JAABRN CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@H]1CCC(=O)N1)C(=O)OC ZINC000245333758 570066984 /nfs/dbraw/zinc/06/69/84/570066984.db2.gz AKKNPRSVNKMTLR-SVZOTFJBSA-N 0 0 456.540 -1.023 40 0 JAABRN CNC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1NC(C)=O)NC(=O)OCc1ccccc1 ZINC000254627585 570106023 /nfs/dbraw/zinc/10/60/23/570106023.db2.gz SOEFFUINXIQTJG-AOCJLEPCSA-N 0 0 455.464 -2.012 40 0 JAABRN CNC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)NC(=O)OCc1ccccc1 ZINC000254627589 570106024 /nfs/dbraw/zinc/10/60/24/570106024.db2.gz SOEFFUINXIQTJG-CFIJBQEISA-N 0 0 455.464 -2.012 40 0 JAABRN CNC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1NC(C)=O)NC(=O)OCc1ccccc1 ZINC000254627593 570106020 /nfs/dbraw/zinc/10/60/20/570106020.db2.gz SOEFFUINXIQTJG-FUGSVPAZSA-N 0 0 455.464 -2.012 40 0 JAABRN CNC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O)NC(=O)OCc1ccccc1 ZINC000254627597 570106067 /nfs/dbraw/zinc/10/60/67/570106067.db2.gz SOEFFUINXIQTJG-ZETQLYEFSA-N 0 0 455.464 -2.012 40 0 JAABRN CC(=O)NCCCC[C@H]([NH3+])C(=O)N1C[C@H](O)C[C@](C)(O)[C@@H](n2cnc3c2nc(N)nc3N)C1 ZINC000257222848 570114804 /nfs/dbraw/zinc/11/48/04/570114804.db2.gz DUWYZNNBPUOQLO-HFUQMLBGSA-N 0 0 463.543 -1.490 40 0 JAABRN CC(=O)NCCCC[C@H]([NH3+])C(=O)N1C[C@@H](n2cnc3c2nc(N)nc3N)[C@](C)(O)C[C@H](O)C1 ZINC000257222849 570114798 /nfs/dbraw/zinc/11/47/98/570114798.db2.gz DUWYZNNBPUOQLO-LKWXMQFFSA-N 0 0 463.543 -1.490 40 0 JAABRN Cn1c2c(ncn2[C@H]2CN(C(=O)CCCN3C(=O)NC4(CCCC4)C3=O)C[C@@H]2O)c(=O)n(C)c1=O ZINC000257235832 570118874 /nfs/dbraw/zinc/11/88/74/570118874.db2.gz GZSXUITWMDDUEA-KBPBESRZSA-N 0 0 487.517 -1.177 40 0 JAABRN CC(=O)N[C@H](CC(N)=O)C(=O)N1CCC2(CC1)C[C@](C)(O)[C@@H](n1ccc(=O)[nH]c1=O)CO2 ZINC000257298771 570138130 /nfs/dbraw/zinc/13/81/30/570138130.db2.gz RNFVAGZXMRSXLV-TYILLQQXSA-N 0 0 451.480 -1.597 40 0 JAABRN CN1CCN(S(=O)(=O)c2ccc(C(=O)N3C[C@H](O)[C@@H](n4ccc(=O)[nH]c4=O)C3)cc2)CC1 ZINC000257315566 570143167 /nfs/dbraw/zinc/14/31/67/570143167.db2.gz VBYSNWBPABKHPG-IRXDYDNUSA-N 0 0 463.516 -1.057 40 0 JAABRN CC(=O)N[C@H](CC(N)=O)C(=O)N1CCC2(CC1)C[C@](C)(O)[C@@H](n1cc(C)c(=O)[nH]c1=O)CO2 ZINC000257318628 570144046 /nfs/dbraw/zinc/14/40/46/570144046.db2.gz VOTRUUJRQJUDMJ-SIFCLUCFSA-N 0 0 465.507 -1.289 40 0 JAABRN O=C(/C=C\c1ccccc1)O[C@@H]1[C@@H]2O[C@]2(CO)[C@@H]2[C@H]1C=CO[C@H]2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000299888258 570177884 /nfs/dbraw/zinc/17/78/84/570177884.db2.gz BSYHSWKTXMTFNF-LNAIPMHHSA-N 0 0 492.477 -1.326 40 0 JAABRN O=C(/C=C/c1ccccc1)OC[C@@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O)[C@@H]4O[C@]4(CO)[C@H]32)[C@H](O)[C@@H](O)[C@@H]1O ZINC000390822435 570185377 /nfs/dbraw/zinc/18/53/77/570185377.db2.gz XZGPUOQGERGURE-COBDIFKASA-N 0 0 492.477 -1.326 40 0 JAABRN O=C(/C=C/c1ccccc1)OC[C@@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O)[C@@H]4O[C@]4(CO)[C@H]32)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000390822436 570185373 /nfs/dbraw/zinc/18/53/73/570185373.db2.gz XZGPUOQGERGURE-WOVSPEMISA-N 0 0 492.477 -1.326 40 0 JAABRN O=C(/C=C/c1ccccc1)OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O)[C@@H]4O[C@]4(CO)[C@H]32)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000390822437 570185358 /nfs/dbraw/zinc/18/53/58/570185358.db2.gz XZGPUOQGERGURE-XEDYKGTOSA-N 0 0 492.477 -1.326 40 0 JAABRN O=C(/C=C/c1ccccc1)O[C@H]1[C@H]2O[C@@]2(CO)[C@@H]2[C@H]1C=CO[C@H]2O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000504246037 1067098813 /nfs/dbraw/zinc/09/88/13/1067098813.db2.gz BSYHSWKTXMTFNF-DTTDGBGSSA-N 0 0 492.477 -1.326 40 0 JAABRN O=C(/C=C/c1ccccc1)O[C@@H]1[C@H]2O[C@@]2(CO)[C@@H]2[C@H]1C=CO[C@H]2O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000504246039 1067098717 /nfs/dbraw/zinc/09/87/17/1067098717.db2.gz BSYHSWKTXMTFNF-QCJDHXMNSA-N 0 0 492.477 -1.326 40 0 JAABRN NC(=[NH2+])NCCC[C@H](NC(=O)C[NH3+])C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](CO)C(=O)[O-] ZINC000575125023 1067105623 /nfs/dbraw/zinc/10/56/23/1067105623.db2.gz RGNVSYKVCGAEHK-LPEHRKFASA-N 0 0 490.474 -5.669 40 0 JAABRN CC(=O)NCc1ccc(S(=O)(=O)N2[C@H]3CS(=O)(=O)C[C@@H]3N[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000575422785 1067053996 /nfs/dbraw/zinc/05/39/96/1067053996.db2.gz OHGYZBWQDMUBOM-LUKYLMHMSA-N 0 0 477.586 -1.752 40 0 JAABRN CC(=O)NCc1ccc(S(=O)(=O)N2[C@@H]3CS(=O)(=O)C[C@@H]3N[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000575422790 1067054142 /nfs/dbraw/zinc/05/41/42/1067054142.db2.gz OHGYZBWQDMUBOM-MWDXBVQZSA-N 0 0 477.586 -1.752 40 0 JAABRN CC(=O)NCc1ccc(S(=O)(=O)N2[C@@H]3CS(=O)(=O)C[C@@H]3N[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000575422792 1067053951 /nfs/dbraw/zinc/05/39/51/1067053951.db2.gz OHGYZBWQDMUBOM-YYIAUSFCSA-N 0 0 477.586 -1.752 40 0 JAABRN CC(=O)NCc1ccc(S(=O)(=O)N2[C@H]3CS(=O)(=O)C[C@H]3N[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000575422795 1067053913 /nfs/dbraw/zinc/05/39/13/1067053913.db2.gz OHGYZBWQDMUBOM-ZYGGUILKSA-N 0 0 477.586 -1.752 40 0 JAABRN COc1ccc(C)cc1S(=O)(=O)N1[C@@H]2CS(=O)(=O)C[C@@H]2N[C@H]2CS(=O)(=O)C[C@H]21 ZINC000575422829 1067054110 /nfs/dbraw/zinc/05/41/10/1067054110.db2.gz OKVAGIJSSRZEMB-IGQOVBAYSA-N 0 0 450.560 -1.071 40 0 JAABRN COc1ccc(C)cc1S(=O)(=O)N1[C@H]2CS(=O)(=O)C[C@H]2N[C@H]2CS(=O)(=O)C[C@H]21 ZINC000575422840 1067054062 /nfs/dbraw/zinc/05/40/62/1067054062.db2.gz OKVAGIJSSRZEMB-LVEBTZEWSA-N 0 0 450.560 -1.071 40 0 JAABRN COc1ccc(C)cc1S(=O)(=O)N1[C@H]2CS(=O)(=O)C[C@@H]2N[C@H]2CS(=O)(=O)C[C@H]21 ZINC000575422841 1067053978 /nfs/dbraw/zinc/05/39/78/1067053978.db2.gz OKVAGIJSSRZEMB-XDQVBPFNSA-N 0 0 450.560 -1.071 40 0 JAABRN COc1ccc(C)cc1S(=O)(=O)N1[C@@H]2CS(=O)(=O)C[C@@H]2N[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000575422842 1067054042 /nfs/dbraw/zinc/05/40/42/1067054042.db2.gz OKVAGIJSSRZEMB-XJFOESAGSA-N 0 0 450.560 -1.071 40 0 JAABRN COc1ccc(OC)c(S(=O)(=O)N2[C@@H]3CS(=O)(=O)C[C@@H]3N[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000575424124 1067054074 /nfs/dbraw/zinc/05/40/74/1067054074.db2.gz SSDXHIQKVREKHU-IGQOVBAYSA-N 0 0 466.559 -1.371 40 0 JAABRN COc1ccc(OC)c(S(=O)(=O)N2[C@H]3CS(=O)(=O)C[C@H]3N[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000575424135 1067054026 /nfs/dbraw/zinc/05/40/26/1067054026.db2.gz SSDXHIQKVREKHU-LVEBTZEWSA-N 0 0 466.559 -1.371 40 0 JAABRN COc1ccc(OC)c(S(=O)(=O)N2[C@H]3CS(=O)(=O)C[C@@H]3N[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000575424136 1067053964 /nfs/dbraw/zinc/05/39/64/1067053964.db2.gz SSDXHIQKVREKHU-XDQVBPFNSA-N 0 0 466.559 -1.371 40 0 JAABRN COc1ccc(OC)c(S(=O)(=O)N2[C@@H]3CS(=O)(=O)C[C@@H]3N[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000575424137 1067054092 /nfs/dbraw/zinc/05/40/92/1067054092.db2.gz SSDXHIQKVREKHU-XJFOESAGSA-N 0 0 466.559 -1.371 40 0 JAABRN COc1ccc(S(=O)(=O)N2[C@@H]3CS(=O)(=O)C[C@@H]3N[C@H]3CS(=O)(=O)C[C@H]32)c(OC)c1 ZINC000575425929 1067054127 /nfs/dbraw/zinc/05/41/27/1067054127.db2.gz JIFCGVQIGYYOQQ-IGQOVBAYSA-N 0 0 466.559 -1.371 40 0 JAABRN COc1ccc(S(=O)(=O)N2[C@H]3CS(=O)(=O)C[C@H]3N[C@H]3CS(=O)(=O)C[C@H]32)c(OC)c1 ZINC000575425930 1067054159 /nfs/dbraw/zinc/05/41/59/1067054159.db2.gz JIFCGVQIGYYOQQ-LVEBTZEWSA-N 0 0 466.559 -1.371 40 0 JAABRN COc1ccc(S(=O)(=O)N2[C@H]3CS(=O)(=O)C[C@@H]3N[C@H]3CS(=O)(=O)C[C@H]32)c(OC)c1 ZINC000575425931 1067054011 /nfs/dbraw/zinc/05/40/11/1067054011.db2.gz JIFCGVQIGYYOQQ-XDQVBPFNSA-N 0 0 466.559 -1.371 40 0 JAABRN COc1ccc(S(=O)(=O)N2[C@@H]3CS(=O)(=O)C[C@@H]3N[C@@H]3CS(=O)(=O)C[C@H]32)c(OC)c1 ZINC000575425932 1067053930 /nfs/dbraw/zinc/05/39/30/1067053930.db2.gz JIFCGVQIGYYOQQ-XJFOESAGSA-N 0 0 466.559 -1.371 40 0 JAABRN COc1ccc(NC(C)=O)cc1S(=O)(=O)N1[C@@H]2CS(=O)(=O)C[C@@H]2N[C@H]2CS(=O)(=O)C[C@H]21 ZINC000575425970 1067054351 /nfs/dbraw/zinc/05/43/51/1067054351.db2.gz JVUXILZVIUZPSM-BYNSBNAKSA-N 0 0 493.585 -1.421 40 0 JAABRN COc1ccc(NC(C)=O)cc1S(=O)(=O)N1[C@@H]2CS(=O)(=O)C[C@@H]2N[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000575425971 1067054483 /nfs/dbraw/zinc/05/44/83/1067054483.db2.gz JVUXILZVIUZPSM-LXTVHRRPSA-N 0 0 493.585 -1.421 40 0 JAABRN COc1ccc(NC(C)=O)cc1S(=O)(=O)N1[C@H]2CS(=O)(=O)C[C@H]2N[C@H]2CS(=O)(=O)C[C@H]21 ZINC000575425972 1067054577 /nfs/dbraw/zinc/05/45/77/1067054577.db2.gz JVUXILZVIUZPSM-PYHGIMPFSA-N 0 0 493.585 -1.421 40 0 JAABRN COc1ccc(NC(C)=O)cc1S(=O)(=O)N1[C@H]2CS(=O)(=O)C[C@@H]2N[C@H]2CS(=O)(=O)C[C@H]21 ZINC000575425973 1067054449 /nfs/dbraw/zinc/05/44/49/1067054449.db2.gz JVUXILZVIUZPSM-ZQDZILKHSA-N 0 0 493.585 -1.421 40 0 JAABRN COc1ccc(S(=O)(=O)N2[C@@H]3CS(=O)(=O)C[C@@H]3N[C@H]3CS(=O)(=O)C[C@H]32)cc1NC(C)=O ZINC000575426659 1067054326 /nfs/dbraw/zinc/05/43/26/1067054326.db2.gz XUTAXVNEUCWWLC-CAOSSQGBSA-N 0 0 493.585 -1.421 40 0 JAABRN COc1ccc(S(=O)(=O)N2[C@@H]3CS(=O)(=O)C[C@@H]3N[C@@H]3CS(=O)(=O)C[C@H]32)cc1NC(C)=O ZINC000575426660 1067054517 /nfs/dbraw/zinc/05/45/17/1067054517.db2.gz XUTAXVNEUCWWLC-QKPAOTATSA-N 0 0 493.585 -1.421 40 0 JAABRN COc1ccc(S(=O)(=O)N2[C@H]3CS(=O)(=O)C[C@H]3N[C@H]3CS(=O)(=O)C[C@H]32)cc1NC(C)=O ZINC000575426661 1067054336 /nfs/dbraw/zinc/05/43/36/1067054336.db2.gz XUTAXVNEUCWWLC-SYMSYNOKSA-N 0 0 493.585 -1.421 40 0 JAABRN COc1ccc(S(=O)(=O)N2[C@H]3CS(=O)(=O)C[C@@H]3N[C@H]3CS(=O)(=O)C[C@H]32)cc1NC(C)=O ZINC000575426662 1067054433 /nfs/dbraw/zinc/05/44/33/1067054433.db2.gz XUTAXVNEUCWWLC-YHUYYLMFSA-N 0 0 493.585 -1.421 40 0 JAABRN O=C(/C=C/c1ccccc1)O[C@@H]1[C@@H]2O[C@]2(CO)[C@H]2[C@H]1C=CO[C@H]2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000584577867 1067025249 /nfs/dbraw/zinc/02/52/49/1067025249.db2.gz BSYHSWKTXMTFNF-DAATULMZSA-N 0 0 492.477 -1.326 40 0 JAABRN C[C@]12C[C@]3(O)O[C@H](O1)[C@@]1(COC(=O)c4ccccc4)[C@@H]3C[C@]12O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000584578341 1067115819 /nfs/dbraw/zinc/11/58/19/1067115819.db2.gz YKRGDOXKVOZESV-TWWAZKJNSA-N 0 0 480.466 -1.358 40 0 JAABRN CS(=O)(=O)NC[C@]1(O)CCN(Cc2ccc(OCC(=O)N3CCOCC3)cc2)C[C@H]1O ZINC000585269886 1067019191 /nfs/dbraw/zinc/01/91/91/1067019191.db2.gz OWDSBYWIILMBNA-UYAOXDASSA-N 0 0 457.549 -1.229 40 0 JAABRN Cn1c2ncn([C@@H]3COC4(CCN(C(=O)CC[C@H]([NH3+])C(=O)[O-])CC4)C[C@@]3(C)O)c2c(=O)n(C)c1=O ZINC000585283521 1067026453 /nfs/dbraw/zinc/02/64/53/1067026453.db2.gz ABFJWFLNFNELEO-PXIJXODZSA-N 0 0 492.533 -1.301 40 0 JAABRN Cn1c2ncn([C@@H]3COC4(CCN(C(=O)CC[C@@H]([NH3+])C(=O)[O-])CC4)C[C@@]3(C)O)c2c(=O)n(C)c1=O ZINC000585283528 1067026364 /nfs/dbraw/zinc/02/63/64/1067026364.db2.gz ABFJWFLNFNELEO-ZMOMAAQPSA-N 0 0 492.533 -1.301 40 0 JAABRN Cn1c2ncn([C@@H]3COC4(CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC4)C[C@@]3(C)O)c2c(=O)n(C)c1=O ZINC000585284018 1067026597 /nfs/dbraw/zinc/02/65/97/1067026597.db2.gz DWNXPOKQRZVGKC-PXIJXODZSA-N 0 0 492.533 -1.301 40 0 JAABRN Cn1c2ncn([C@@H]3COC4(CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])CC4)C[C@@]3(C)O)c2c(=O)n(C)c1=O ZINC000585284507 1067026729 /nfs/dbraw/zinc/02/67/29/1067026729.db2.gz FVBXZTVQYZMXBE-MRRFBWAASA-N 0 0 478.506 -1.691 40 0 JAABRN CC(=O)N1C[C@H](O)C[C@H]1C(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1cnc3c1nc(N)nc3N)CO2 ZINC000585284593 1067099543 /nfs/dbraw/zinc/09/95/43/1067099543.db2.gz GECWYKAGKDIVDB-VWEBPMOJSA-N 0 0 488.549 -0.954 40 0 JAABRN Cn1c2ncn([C@H]3CC4(CCN(C(=O)CC[C@H]([NH3+])C(=O)[O-])CC4)OC[C@]3(C)O)c2c(=O)n(C)c1=O ZINC000585284639 1067019514 /nfs/dbraw/zinc/01/95/14/1067019514.db2.gz GMUSASAHYLCLPE-RXSFTSLZSA-N 0 0 492.533 -1.301 40 0 JAABRN CC(=O)N1C[C@H](O)C[C@H]1C(=O)N1C[C@H](O)C[C@](C)(O)[C@@H](n2cnc3c2c(=O)n(C)c(=O)n3C)C1 ZINC000585284760 1067026798 /nfs/dbraw/zinc/02/67/98/1067026798.db2.gz HLQWZUSZZCORDQ-FHANASMISA-N 0 0 478.506 -2.699 40 0 JAABRN CC(=O)N1C[C@H](O)C[C@H]1C(=O)N1C[C@@H](n2cnc3c2c(=O)n(C)c(=O)n3C)[C@](C)(O)C[C@H](O)C1 ZINC000585284769 1067026676 /nfs/dbraw/zinc/02/66/76/1067026676.db2.gz HLQWZUSZZCORDQ-NVWLEHRWSA-N 0 0 478.506 -2.699 40 0 JAABRN Cn1c2ncn([C@@H]3CN(C(=O)CC[C@H]([NH3+])C(=O)[O-])C[C@@H](O)C[C@@]3(C)O)c2c(=O)n(C)c1=O ZINC000585284895 1067026289 /nfs/dbraw/zinc/02/62/89/1067026289.db2.gz JBBDPRBDMNBKEH-BKWIFCJWSA-N 0 0 452.468 -2.489 40 0 JAABRN Cn1c2ncn([C@H]3CN(C(=O)CC[C@H]([NH3+])C(=O)[O-])C[C@H](O)C[C@]3(C)O)c2c(=O)n(C)c1=O ZINC000585284900 1067027095 /nfs/dbraw/zinc/02/70/95/1067027095.db2.gz JBBDPRBDMNBKEH-FAQIYOQMSA-N 0 0 452.468 -2.489 40 0 JAABRN Cn1c2ncn([C@@H]3CN(C(=O)CC[C@@H]([NH3+])C(=O)[O-])C[C@@H](O)C[C@@]3(C)O)c2c(=O)n(C)c1=O ZINC000585284903 1067026929 /nfs/dbraw/zinc/02/69/29/1067026929.db2.gz JBBDPRBDMNBKEH-PSSAVFPESA-N 0 0 452.468 -2.489 40 0 JAABRN Cn1c2ncn([C@H]3CN(C(=O)CC[C@@H]([NH3+])C(=O)[O-])C[C@H](O)C[C@]3(C)O)c2c(=O)n(C)c1=O ZINC000585284907 1067027062 /nfs/dbraw/zinc/02/70/62/1067027062.db2.gz JBBDPRBDMNBKEH-QSKJLUFESA-N 0 0 452.468 -2.489 40 0 JAABRN Cn1c2ncn([C@H]3CC4(CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC4)OC[C@]3(C)O)c2c(=O)n(C)c1=O ZINC000585285408 1067027441 /nfs/dbraw/zinc/02/74/41/1067027441.db2.gz JLKCKHFBTRBOAW-RXSFTSLZSA-N 0 0 492.533 -1.301 40 0 JAABRN Cn1c2ncn([C@H]3CC4(CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])CC4)OC[C@]3(C)O)c2c(=O)n(C)c1=O ZINC000585285572 1067027406 /nfs/dbraw/zinc/02/74/06/1067027406.db2.gz KSCSLPFINQCLSI-QAJFTPDKSA-N 0 0 478.506 -1.691 40 0 JAABRN Cn1c2ncn([C@@H]3COC4(CCN(C(=O)[C@@H]([NH3+])CC(=O)[O-])CC4)C[C@@]3(C)O)c2c(=O)n(C)c1=O ZINC000585286490 1067027705 /nfs/dbraw/zinc/02/77/05/1067027705.db2.gz RSVIAXURDNORPZ-MRRFBWAASA-N 0 0 478.506 -1.691 40 0 JAABRN Cn1c2ncn([C@H]3CC4(CCN(C(=O)[C@@H]5CCC(=O)N5)CC4)OC[C@]3(C)O)c2c(=O)n(C)c1=O ZINC000585286854 1067027619 /nfs/dbraw/zinc/02/76/19/1067027619.db2.gz VUHZBHIWMXBWDV-RXSFTSLZSA-N 0 0 474.518 -1.214 40 0 JAABRN Cn1c2ncn([C@@H]3COC4(CCN(C(=O)[C@@H]5CCC(=O)N5)CC4)C[C@@]3(C)O)c2c(=O)n(C)c1=O ZINC000585286948 1067027080 /nfs/dbraw/zinc/02/70/80/1067027080.db2.gz YJPWQAQCHAHDJX-PXIJXODZSA-N 0 0 474.518 -1.214 40 0 JAABRN Cn1c2ncn([C@@H]3CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C[C@@H](O)C[C@@]3(C)O)c2c(=O)n(C)c1=O ZINC000585287040 1067026768 /nfs/dbraw/zinc/02/67/68/1067026768.db2.gz ZYWGBPYQLRWOLK-BKWIFCJWSA-N 0 0 452.468 -2.489 40 0 JAABRN Cn1c2ncn([C@H]3CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C[C@H](O)C[C@]3(C)O)c2c(=O)n(C)c1=O ZINC000585287042 1067026897 /nfs/dbraw/zinc/02/68/97/1067026897.db2.gz ZYWGBPYQLRWOLK-FAQIYOQMSA-N 0 0 452.468 -2.489 40 0 JAABRN Cn1c2ncn([C@H]3CC4(CCN(C(=O)[C@H](N)CC(N)=O)CC4)OC[C@]3(C)O)c2c(=O)n(C)c1=O ZINC000585291134 1067027740 /nfs/dbraw/zinc/02/77/40/1067027740.db2.gz KKKSBXYOBNSTMK-UVARLRKDSA-N 0 0 477.522 -2.290 40 0 JAABRN CO[C@H]1CCCN(C(=O)[C@@H](NC(=O)[C@H](C)[NH3+])[C@H](C)O)[C@H]1CCC(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000585293513 1067027550 /nfs/dbraw/zinc/02/75/50/1067027550.db2.gz IKVFZVVEYDBNBP-NCBDHNCWSA-N 0 0 473.527 -2.570 40 0 JAABRN C[NH2+][C@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H](OC)[C@@H]1CC(=O)N[C@@H](CCC(N)=O)C(=O)[O-])[C@H](C)O ZINC000585293982 1067027627 /nfs/dbraw/zinc/02/76/27/1067027627.db2.gz CIUVUMWLZYPNOK-WTOGUTEHSA-N 0 0 487.554 -2.309 40 0 JAABRN NC(=[NH2+])NCCC[C@H](NC(=O)C[NH3+])C(=O)N[C@H](CC(=O)[O-])C(=O)NCC(=O)N[C@@H](CO)C(=O)[O-] ZINC000606530840 1067099920 /nfs/dbraw/zinc/09/99/20/1067099920.db2.gz LDOAJVVLPHLOOI-AEJSXWLSSA-N 0 0 490.474 -5.669 40 0 JAABRN NC(=[NH2+])NCCC[C@H](NC(=O)C[NH3+])C(=O)N[C@H](CC(=O)[O-])C(=O)NCC(=O)N[C@H](CO)C(=O)[O-] ZINC000606530843 1067100110 /nfs/dbraw/zinc/10/01/10/1067100110.db2.gz LDOAJVVLPHLOOI-IVZWLZJFSA-N 0 0 490.474 -5.669 40 0 JAABRN NC(=[NH2+])NCCC[C@H](NC(=O)C[NH3+])C(=O)N[C@@H](CC(=O)[O-])C(=O)NCC(=O)N[C@H](CO)C(=O)[O-] ZINC000606530844 1067100063 /nfs/dbraw/zinc/10/00/63/1067100063.db2.gz LDOAJVVLPHLOOI-LPEHRKFASA-N 0 0 490.474 -5.669 40 0 JAABRN C[C@H](NC(=O)[C@H]([NH3+])CC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CCCC[NH3+])C(=O)[O-] ZINC000644163850 1067261382 /nfs/dbraw/zinc/26/13/82/1067261382.db2.gz LNDPHUOSLCCHHY-ASEORRQLSA-N 0 0 469.499 -2.558 40 0 JAABRN C[C@H](NC(=O)[C@H]([NH3+])CC(=O)[O-])C(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@H](CCCC[NH3+])C(=O)[O-] ZINC000644163851 1067261293 /nfs/dbraw/zinc/26/12/93/1067261293.db2.gz LNDPHUOSLCCHHY-IGHBBLSQSA-N 0 0 469.499 -2.558 40 0 JAABRN C[C@]12C[C@]3(O)O[C@H](O1)[C@@]1(COC(=O)c4ccccc4)[C@@H]3C[C@]12O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC001529051596 1067501331 /nfs/dbraw/zinc/50/13/31/1067501331.db2.gz YKRGDOXKVOZESV-JXGUUODPSA-N 0 0 480.466 -1.358 40 0 JAABRN COC(=O)C1=CO[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H]2C(COC(=O)SC)=C[C@@H](O)[C@H]12 ZINC001529054537 1067501295 /nfs/dbraw/zinc/50/12/95/1067501295.db2.gz JNDNZIPLLDTLQK-QOKHKODGSA-N 0 0 478.472 -1.751 40 0 JAABRN CCn1cc(C(=O)O[C@@H]2O[C@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@H]2O)c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21 ZINC001570001157 1067523587 /nfs/dbraw/zinc/52/35/87/1067523587.db2.gz RMLYVRIJIHTYFC-DIGZUXTDSA-N 0 0 495.460 -1.381 40 0 JAABRN CCn1cc(C(=O)O[C@@H]2O[C@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]2O)c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21 ZINC001570001158 1067523486 /nfs/dbraw/zinc/52/34/86/1067523486.db2.gz RMLYVRIJIHTYFC-FNIAAEIWSA-N 0 0 495.460 -1.381 40 0 JAABRN CCn1cc(C(=O)O[C@@H]2O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@@H]2O)c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21 ZINC001570001159 1067523596 /nfs/dbraw/zinc/52/35/96/1067523596.db2.gz RMLYVRIJIHTYFC-PQTWGXLHSA-N 0 0 495.460 -1.381 40 0 JAABRN CCn1cc(C(=O)O[C@@H]2O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@H]2O)c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21 ZINC001570001160 1067523521 /nfs/dbraw/zinc/52/35/21/1067523521.db2.gz RMLYVRIJIHTYFC-TZDBLYRBSA-N 0 0 495.460 -1.381 40 0 JAABRN CCC(=O)N[C@H](O)[C@H]1O[C@@H](n2cnc3c2nc(I)nc3N)[C@H](O)[C@@H]1O ZINC001570001721 1067523566 /nfs/dbraw/zinc/52/35/66/1067523566.db2.gz SRNJBJJOQWZJBO-AMSLCBNBSA-N 0 0 464.220 -1.523 40 0 JAABRN CCC(=O)N[C@@H](O)[C@H]1O[C@@H](n2cnc3c2nc(I)nc3N)[C@H](O)[C@@H]1O ZINC001570001722 1067523617 /nfs/dbraw/zinc/52/36/17/1067523617.db2.gz SRNJBJJOQWZJBO-AUUKMSBNSA-N 0 0 464.220 -1.523 40 0 JAABRN