smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(CNC(=O)C2CC[NH+](Cc3cnn(-c4ccccc4)c3-n3cccc3)CC2)cc1 ZINC000002960433 194181276 /nfs/dbraw/zinc/18/12/76/194181276.db2.gz MEEHHWYASOVBPS-UHFFFAOYSA-N 1 0 453.590 4.500 50 0 JIAARO Cc1cc(C)[nH+]c(NNC=C2c3ccccc3C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)n1 ZINC000003371387 194305577 /nfs/dbraw/zinc/30/55/77/194305577.db2.gz ZZUVINZPHGECPY-UNOMPAQXSA-N 1 0 453.424 4.257 50 0 JIAARO CCOC(=O)c1c2c(sc1NC(=O)CSc1nncn1-c1ccccc1)C(C)(C)[NH2+]C(C)(C)C2 ZINC000003618389 194341516 /nfs/dbraw/zinc/34/15/16/194341516.db2.gz WAYDHAULOOPACB-UHFFFAOYSA-N 1 0 499.662 4.396 50 0 JIAARO COc1ccc(-c2noc(CCC(=O)NCCC[NH+]3CCC(Cc4ccccc4)CC3)n2)cc1 ZINC000004076172 194374817 /nfs/dbraw/zinc/37/48/17/194374817.db2.gz AIGJFBQCWIZVEZ-UHFFFAOYSA-N 1 0 462.594 4.139 50 0 JIAARO COc1cc(NC(=O)c2cnn(-c3ccc(C)cc3C)c2C2CC[NH2+]CC2)cc(OC)c1OC ZINC000009227506 194614403 /nfs/dbraw/zinc/61/44/03/194614403.db2.gz GTLFOADBPVPJSX-UHFFFAOYSA-N 1 0 464.566 4.234 50 0 JIAARO CCC[NH+](CCC)CCCNC(=O)[C@H]1c2ccccc2C(=O)N(CCOC)[C@@H]1c1cccs1 ZINC000009432653 194777683 /nfs/dbraw/zinc/77/76/83/194777683.db2.gz OSBICLOUQWDZEI-BJKOFHAPSA-N 1 0 471.667 4.304 50 0 JIAARO COc1ccc([C@@H](CNC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)[NH+]2CCCC2)cc1 ZINC000009641851 194846737 /nfs/dbraw/zinc/84/67/37/194846737.db2.gz CFXKHGIZCMYWHY-JOCHJYFZSA-N 1 0 452.986 4.469 50 0 JIAARO CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NCc2ccccc2C[NH+]2CCCC2)cc1 ZINC000009712499 194906556 /nfs/dbraw/zinc/90/65/56/194906556.db2.gz YDWLKVHIZAAVCE-UHFFFAOYSA-N 1 0 463.603 4.038 50 0 JIAARO CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NC[C@@H](c2cccs2)[NH+]2CCCC2)cc1 ZINC000009868053 195004674 /nfs/dbraw/zinc/00/46/74/195004674.db2.gz JQHGZDFQTNQUPO-QFIPXVFZSA-N 1 0 469.632 4.140 50 0 JIAARO CCCCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCC(CC[NH+]4CCC(C)CC4)CC3)C2=O)cc1 ZINC000009933885 195025938 /nfs/dbraw/zinc/02/59/38/195025938.db2.gz WWWSHAHFKKLOLS-RUZDIDTESA-N 1 0 483.653 4.109 50 0 JIAARO C[NH2+][C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(NCc3ccc4c(c3)OCO4)c(=O)cc21 ZINC000012654319 195077551 /nfs/dbraw/zinc/07/75/51/195077551.db2.gz VNCNIXLPLVELFG-FQEVSTJZSA-N 1 0 490.556 4.287 50 0 biogenic JIAARO C[C@H](NC(=O)C[NH+]1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)c1cccc2ccccc21 ZINC000012690165 195087877 /nfs/dbraw/zinc/08/78/77/195087877.db2.gz SEYXTMJSTTWOTB-SFHVURJKSA-N 1 0 459.546 4.096 50 0 JIAARO Cc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N[C@H]3CC[N@H+](Cc4ccccc4)C3)c2)cc1 ZINC000012803246 195140578 /nfs/dbraw/zinc/14/05/78/195140578.db2.gz MGGVQENDGYBSJS-QHCPKHFHSA-N 1 0 463.603 4.109 50 0 JIAARO CC[NH+](CC)Cc1ccccc1CNC(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3 ZINC000012815914 195146777 /nfs/dbraw/zinc/14/67/77/195146777.db2.gz WGIJLKSCPFDRCI-UHFFFAOYSA-N 1 0 452.624 4.265 50 0 JIAARO CC(C)(CNC(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)[NH+]1CCCCC1 ZINC000012817403 195147554 /nfs/dbraw/zinc/14/75/54/195147554.db2.gz BOWGQBSASOFVHD-UHFFFAOYSA-N 1 0 450.004 4.135 50 0 JIAARO Brc1ccc(-c2csc3ncnc(NC[C@@H]([C@@H]4CCOC4)[NH+]4CCOCC4)c23)cc1 ZINC000012858175 195158376 /nfs/dbraw/zinc/15/83/76/195158376.db2.gz QWGBPGOTLDUCCK-APWZRJJASA-N 1 0 489.439 4.270 50 0 JIAARO O=C(CC[NH+]1CCC(NC(=O)c2ccccc2)CC1)Nc1ccccc1C(=O)c1ccccc1 ZINC000012899933 195177128 /nfs/dbraw/zinc/17/71/28/195177128.db2.gz KRQSONLRLRSHLF-UHFFFAOYSA-N 1 0 455.558 4.141 50 0 JIAARO CC[NH+]1CCN(Cc2nc3cc(NC(=O)COc4ccc(Cl)cc4)ccc3n2C(C)C)CC1 ZINC000020608861 195182321 /nfs/dbraw/zinc/18/23/21/195182321.db2.gz PVPXHICXATWZCU-UHFFFAOYSA-N 1 0 470.017 4.426 50 0 JIAARO C[N@H+](CCNC(=O)CN1c2ccccc2S/C(=C\c2ccccc2)C1=O)CCc1ccccc1 ZINC000020726608 195207952 /nfs/dbraw/zinc/20/79/52/195207952.db2.gz OIABOPKHJVQREU-QOMWVZHYSA-N 1 0 471.626 4.457 50 0 JIAARO CCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)Nc2ccccc2N2CC[NH+](C)CC2)c1C ZINC000020760633 195217516 /nfs/dbraw/zinc/21/75/16/195217516.db2.gz RHARWWJSXKLOBP-UHFFFAOYSA-N 1 0 474.605 4.421 50 0 JIAARO CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCC(=O)N2CC[NH+](C3CCCC3)CC2)c1C ZINC000020761159 195217980 /nfs/dbraw/zinc/21/79/80/195217980.db2.gz ADUVAJNDTIRPRC-UHFFFAOYSA-N 1 0 455.574 4.256 50 0 JIAARO O=C(CC[C@H]1C[N@H+](Cc2ccc(Cl)cc2)CC[C@H]1N1CCOCC1)Nc1cccc(F)c1 ZINC000020914137 195246118 /nfs/dbraw/zinc/24/61/18/195246118.db2.gz YTRVWHCESINSFE-GBXCKJPGSA-N 1 0 459.993 4.421 50 0 JIAARO COc1cc(=O)n2c(c1C(=O)N1CCCC1)CC[N@@H+](Cc1ccc(-c3ccccc3C)cc1)CC2 ZINC000020917116 195246705 /nfs/dbraw/zinc/24/67/05/195246705.db2.gz DPNQGFUWMUDLQZ-UHFFFAOYSA-N 1 0 471.601 4.127 50 0 JIAARO Cc1cccc(-n2ncc(C(=O)N3CCN(c4cc(C)ccc4C)CC3)c2C2CC[NH2+]CC2)c1 ZINC000020940912 195255193 /nfs/dbraw/zinc/25/51/93/195255193.db2.gz MEBZWQUTMZFOFQ-UHFFFAOYSA-N 1 0 457.622 4.227 50 0 JIAARO CCC[NH+]1CCN(C[C@H](O)COc2ccc3c(c2)c(C(C)=O)c(C)n3-c2ccc(C)cc2)CC1 ZINC000021167967 195289099 /nfs/dbraw/zinc/28/90/99/195289099.db2.gz ZJDVPALGPRVPKQ-DEOSSOPVSA-N 1 0 463.622 4.217 50 0 JIAARO CC(C)[C@H](NC(=O)c1cccs1)C(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000058169378 195370592 /nfs/dbraw/zinc/37/05/92/195370592.db2.gz USSURZRSYXXNRT-VWLOTQADSA-N 1 0 476.646 4.463 50 0 JIAARO Cc1cccc(Cl)c1S(=O)(=O)Oc1cccc(CN(CC[NH+](C)C)C(=O)c2ccco2)c1 ZINC000096292798 130045925 /nfs/dbraw/zinc/04/59/25/130045925.db2.gz CXCRUFFTASVVFR-UHFFFAOYSA-N 1 0 476.982 4.213 50 0 JIAARO CCCC(=O)OC[C@@H](O)C[N@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1 ZINC000036306340 519880692 /nfs/dbraw/zinc/88/06/92/519880692.db2.gz YXTPPNKCVNKEPY-QHCPKHFHSA-N 1 0 495.620 4.340 50 0 JIAARO CCCC[N@H+](C)CC1CCN(c2nc(CN3CCOCC3)nc3sc4c(c32)CCCC4)CC1 ZINC000048263604 520400893 /nfs/dbraw/zinc/40/08/93/520400893.db2.gz FJCHTGHJCGXEON-UHFFFAOYSA-N 1 0 471.715 4.351 50 0 JIAARO CCCCN(CC)C(=O)c1cc(NS(=O)(=O)c2ccc(C(C)C)cc2)ccc1N1CC[NH2+]CC1 ZINC000033121152 520470696 /nfs/dbraw/zinc/47/06/96/520470696.db2.gz KSVCKZMNLNHZQY-UHFFFAOYSA-N 1 0 486.682 4.283 50 0 JIAARO CCN(CC)C(=O)[C@@H]1CCC[N@H+](Cc2ccc3c(c2)CN(Cc2ccc(NC(C)=O)s2)CCO3)C1 ZINC000014955376 520527505 /nfs/dbraw/zinc/52/75/05/520527505.db2.gz AMVOWMNDMFYAKE-JOCHJYFZSA-N 1 0 498.693 4.182 50 0 JIAARO CCCCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)C[N@H+](Cc2ccc(OC)c(OC)c2)C1 ZINC000014748261 520680518 /nfs/dbraw/zinc/68/05/18/520680518.db2.gz GDQQNOROPYQYCA-BJKOFHAPSA-N 1 0 493.648 4.186 50 0 JIAARO CC[NH+](CC)CCNC(=O)c1ccc2c(c1)nc1sc(Nc3cccc(Cl)c3C)nn1c2=O ZINC000008593190 520684553 /nfs/dbraw/zinc/68/45/53/520684553.db2.gz JGEYVPMVSFXZQU-UHFFFAOYSA-N 1 0 485.013 4.081 50 0 JIAARO CC[NH+](CC)CCn1c2ccccc2nc1NC(=O)CCS(=O)(=O)c1ccc2ccccc2c1 ZINC000006244443 520712937 /nfs/dbraw/zinc/71/29/37/520712937.db2.gz JLYYYTUFOFQRDV-UHFFFAOYSA-N 1 0 478.618 4.334 50 0 JIAARO CCOc1cc(C[NH2+]CCSc2nnnn2C)cc(Cl)c1OCc1ccccc1Cl ZINC000016688690 520716156 /nfs/dbraw/zinc/71/61/56/520716156.db2.gz BXXNNGSOWBEOKX-UHFFFAOYSA-N 1 0 468.410 4.377 50 0 JIAARO CCOC(=O)c1[nH]c(C)c(CCC(=O)NCC2CC[NH+](Cc3ccc(Cl)cc3)CC2)c1C ZINC000046046077 521366206 /nfs/dbraw/zinc/36/62/06/521366206.db2.gz NYBDUSLRMCYTSD-UHFFFAOYSA-N 1 0 460.018 4.423 50 0 JIAARO CCCn1c2ccccc2c2cnn(CC(=O)NCC3CC[NH+](Cc4ccccc4C)CC3)c(=O)c21 ZINC000008591085 521637472 /nfs/dbraw/zinc/63/74/72/521637472.db2.gz XTYLIDDEXMMIJI-UHFFFAOYSA-N 1 0 485.632 4.098 50 0 JIAARO COC(=O)c1c(NC(=O)c2ccco2)c2cc(NC3CC[NH+](C)CC3)cnc2n1CCC(C)C ZINC000014751733 521771469 /nfs/dbraw/zinc/77/14/69/521771469.db2.gz NULCITSKFDYGFX-UHFFFAOYSA-N 1 0 467.570 4.220 50 0 JIAARO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)c2cccc(OCc3ccccc3)c2)c1 ZINC000016189171 522082060 /nfs/dbraw/zinc/08/20/60/522082060.db2.gz IHIGGMLZXGXGNU-UHFFFAOYSA-N 1 0 459.546 4.056 50 0 JIAARO COC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)CC1CC1 ZINC000036309253 522400866 /nfs/dbraw/zinc/40/08/66/522400866.db2.gz DIYPUTZVJLJPAR-WIOPSUGQSA-N 1 0 486.678 4.096 50 0 JIAARO COc1cc(NC(=O)C2(N(C[C@H]3CCC[N@@H+]4CCCC[C@@H]34)C(C)=O)CCCCC2)cc(OC)c1 ZINC000033435680 522646250 /nfs/dbraw/zinc/64/62/50/522646250.db2.gz WREUVRAFUVFBKL-BWKNWUBXSA-N 1 0 471.642 4.458 50 0 JIAARO COc1cc(NC(=O)C2(N(C[C@@H]3CCC[N@@H+]4CCCC[C@H]34)C(C)=O)CCCC2)cc(OC)c1 ZINC000043883955 522647388 /nfs/dbraw/zinc/64/73/88/522647388.db2.gz XWUPNWHVGPCUMK-GBXCKJPGSA-N 1 0 457.615 4.068 50 0 JIAARO C[N@H+](CCN1C(=O)c2cc3occc3n2C[C@@]1(C)C(=O)NC1CCCCC1)C1CCCCC1 ZINC000021810721 522822477 /nfs/dbraw/zinc/82/24/77/522822477.db2.gz NTRVUBOPTWRMII-SANMLTNESA-N 1 0 454.615 4.162 50 0 JIAARO COC(=O)C1=NN(c2ccc(Cl)cc2)/C(=C/C2=[NH+]CCc3cc(OC)c(OC)cc32)S1 ZINC000008438080 522900216 /nfs/dbraw/zinc/90/02/16/522900216.db2.gz VQSVHFZBUPTXLJ-NDENLUEZSA-N 1 0 457.939 4.284 50 0 JIAARO COc1cc2c(c3oc(=O)c(CC(=O)NC4CC(C)(C)[NH2+]C(C)(C)C4)c(C)c13)CCC(C)(C)O2 ZINC000013726983 522993387 /nfs/dbraw/zinc/99/33/87/522993387.db2.gz GRIMGHUUKFPBAZ-UHFFFAOYSA-N 1 0 470.610 4.182 50 0 JIAARO COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CC[NH+](Cc1cccc(Cl)c1)CC2 ZINC000014740562 523290654 /nfs/dbraw/zinc/29/06/54/523290654.db2.gz KHUMOIXGRACIRE-UHFFFAOYSA-N 1 0 486.012 4.184 50 0 JIAARO CC[C@@H]1C[N@H+](CCC(=O)NCc2csc(-c3ccccc3)n2)Cc2cc(OC)ccc2O1 ZINC000014961930 523439621 /nfs/dbraw/zinc/43/96/21/523439621.db2.gz XKLZFNYNIZFAGB-OAQYLSRUSA-N 1 0 451.592 4.498 50 0 JIAARO COCC[N@H+](C)Cc1ccc2c(n1)sc(C(=O)OC)c2NC(=O)c1c(F)cccc1Cl ZINC000014881841 523623590 /nfs/dbraw/zinc/62/35/90/523623590.db2.gz FXASIXOAHRENJO-UHFFFAOYSA-N 1 0 465.934 4.206 50 0 JIAARO CCc1c(C(=O)NCc2nc(-c3ccccc3)cs2)c(=O)cc(C)n1C[C@@H]1CCC[N@H+]1CC ZINC000014980461 523698457 /nfs/dbraw/zinc/69/84/57/523698457.db2.gz ZJPOYANSUVQOGC-FQEVSTJZSA-N 1 0 464.635 4.257 50 0 JIAARO COc1ccc(C(=O)N[C@@H](c2nnc3n2CC[N@@H+](Cc2ccc(C)c(C)c2)CC3)C(C)C)cc1 ZINC000014887126 523724750 /nfs/dbraw/zinc/72/47/50/523724750.db2.gz OPYZIHFSCOBSMT-RUZDIDTESA-N 1 0 461.610 4.089 50 0 JIAARO COCC[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1)C[C@H](O)COC(C)C ZINC000036305329 523734938 /nfs/dbraw/zinc/73/49/38/523734938.db2.gz CUGAAHKPOJHEAT-QFIPXVFZSA-N 1 0 483.609 4.122 50 0 JIAARO COCC[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1)C[C@@H](O)COC(C)C ZINC000036306304 523735319 /nfs/dbraw/zinc/73/53/19/523735319.db2.gz FWBZOGLDDKIEAA-HSZRJFAPSA-N 1 0 467.610 4.422 50 0 JIAARO COc1ccc(C(OC[C@H](O)C[NH2+]C[C@@H](c2ccccc2)N(C)C)c2ccc(OC)cc2)cc1 ZINC000022809826 523796623 /nfs/dbraw/zinc/79/66/23/523796623.db2.gz ZHDZLZLWKOLUAA-SQHAQQRYSA-N 1 0 464.606 4.063 50 0 JIAARO CCc1cc2c(ncnc2N2CCC[C@@H](C(=O)NCCC[N@@H+]3CCc4ccccc4C3)C2)s1 ZINC000033078377 523849000 /nfs/dbraw/zinc/84/90/00/523849000.db2.gz RBTFTSAHYULLGW-OAQYLSRUSA-N 1 0 463.651 4.035 50 0 JIAARO CCc1ccc(NC(=O)N2CCC[C@@H](c3cccc(C(=O)NCCCN4CC[NH+](C)CC4)c3)C2)cc1 ZINC000033035612 523979270 /nfs/dbraw/zinc/97/92/70/523979270.db2.gz TWWAEBKPHKFLSB-AREMUKBSSA-N 1 0 491.680 4.028 50 0 JIAARO COc1ccc(CN2C(=O)N(C)C3(CC[NH+](Cc4cccc(-c5ccco5)c4)CC3)C2=O)cc1 ZINC000014532801 524019180 /nfs/dbraw/zinc/01/91/80/524019180.db2.gz FRVXZXWANKVUPQ-UHFFFAOYSA-N 1 0 459.546 4.384 50 0 JIAARO COc1ccc(CN2C(=O)N(CC(C)C)C3(CC[NH+](Cc4ccc(OC)cc4)CC3)C2=O)cc1 ZINC000014749695 524019376 /nfs/dbraw/zinc/01/93/76/524019376.db2.gz WUPSWQGAWSCPQT-UHFFFAOYSA-N 1 0 465.594 4.159 50 0 JIAARO C[C@@H]1CCCC[N@@H+]1CCNC(=O)c1c(=O)n(-c2ccc(Cl)cc2)cc2c1CC(C)(C)CC2=O ZINC000065000958 524113163 /nfs/dbraw/zinc/11/31/63/524113163.db2.gz OZXZYBFBVZJDRP-QGZVFWFLSA-N 1 0 470.013 4.250 50 0 JIAARO Cc1ccc(C)c(N2CC[NH+](CCCNC(=O)c3nnc(Cc4ccc(F)cc4Cl)o3)CC2)c1 ZINC000008594193 524125303 /nfs/dbraw/zinc/12/53/03/524125303.db2.gz NBXGULVRBOCVRN-UHFFFAOYSA-N 1 0 485.991 4.012 50 0 JIAARO C[C@H](CCc1c[nH]c2ccccc12)[NH+]1CCC2(CC1)C(=O)N(CCc1ccccc1)C(=O)N2C ZINC000014753707 524230565 /nfs/dbraw/zinc/23/05/65/524230565.db2.gz RKNCWBHHUYNADJ-OAQYLSRUSA-N 1 0 458.606 4.460 50 0 JIAARO Cc1ccc(C[NH+]2CCC(CNC(=O)c3cc(S(=O)(=O)N4CCCC4)ccc3Cl)CC2)cc1 ZINC000033131260 524437540 /nfs/dbraw/zinc/43/75/40/524437540.db2.gz AXDAOFNQFVCBMX-UHFFFAOYSA-N 1 0 490.069 4.075 50 0 JIAARO C[C@@H](Cc1cccc(C(F)(F)F)c1)[NH+]1CCC2(CC1)C(=O)N(CCCc1ccncc1)C(=O)N2C ZINC000014748864 524901306 /nfs/dbraw/zinc/90/13/06/524901306.db2.gz BUZAOMNFCZFQAT-IBGZPJMESA-N 1 0 488.554 4.393 50 0 JIAARO C[C@@H](Cc1cncs1)[NH2+]C1CCN(c2ccc(CC(=O)NCCc3cccc(F)c3)cc2)CC1 ZINC000014976365 524944175 /nfs/dbraw/zinc/94/41/75/524944175.db2.gz BKGNKHVYYSOXES-FQEVSTJZSA-N 1 0 480.653 4.373 50 0 JIAARO C[C@H](NC(=O)COc1ccccc1)c1nnc2n1CC[N@@H+](Cc1ccc(-c3ccccc3)cc1)CC2 ZINC000014994603 524973031 /nfs/dbraw/zinc/97/30/31/524973031.db2.gz TZESDQUYTRUWSW-QFIPXVFZSA-N 1 0 481.600 4.260 50 0 JIAARO Cc1cc(N2CCC(C(=O)NCC[N@H+]3CCCC[C@H]3C)CC2)n2nc(-c3ccc(F)cc3)cc2n1 ZINC000033275053 525051710 /nfs/dbraw/zinc/05/17/10/525051710.db2.gz AWZUINHQRXYKSB-HXUWFJFHSA-N 1 0 478.616 4.051 50 0 JIAARO C[C@@H](NC(=O)C[NH+]1CCC(C(=O)Nc2ccc(Cl)cn2)CC1)c1ccc2c(c1)CCCC2 ZINC000078535209 525101940 /nfs/dbraw/zinc/10/19/40/525101940.db2.gz SBRPUSADWIVOBY-QGZVFWFLSA-N 1 0 455.002 4.142 50 0 JIAARO Cc1ccc(OC[C@@H]2c3ccsc3CCN2C(=O)C[N@H+](CC(C)C)C[C@H](O)COC(C)C)cc1 ZINC000036309093 525433773 /nfs/dbraw/zinc/43/37/73/525433773.db2.gz JHTRXDIXZHKHOX-WIOPSUGQSA-N 1 0 488.694 4.305 50 0 JIAARO COc1ccc2cc(C(=O)N3CCC(CC(=O)NCC[C@@H](C)[NH+]4CCCCCC4)CC3)[nH]c2c1 ZINC000046125086 525620644 /nfs/dbraw/zinc/62/06/44/525620644.db2.gz SLBGZEMLDMGZES-HXUWFJFHSA-N 1 0 468.642 4.190 50 0 JIAARO COc1cccc(C(=O)N[C@H](C)c2nnc3n2CC[N@@H+](Cc2ccc(CC(C)C)cc2)CC3)c1 ZINC000014881792 525829296 /nfs/dbraw/zinc/82/92/96/525829296.db2.gz WNSIZSXQVAHBGV-HXUWFJFHSA-N 1 0 461.610 4.035 50 0 JIAARO COc1cccc(CC[NH2+][C@H]2CCc3c(sc4ncn(CCCn5nc(C)cc5C)c(=O)c34)C2)c1 ZINC000012279540 525903776 /nfs/dbraw/zinc/90/37/76/525903776.db2.gz MTSTXQPYBXJRSN-NRFANRHFSA-N 1 0 491.661 4.060 50 0 JIAARO COc1cccc(C[N@H+](C[C@H](O)COCc2ccco2)C[C@H]2CC(c3ccccc3F)=NO2)c1 ZINC000036147061 525923060 /nfs/dbraw/zinc/92/30/60/525923060.db2.gz VPLMZDWUGMYPLQ-NZQKXSOJSA-N 1 0 468.525 4.000 50 0 JIAARO COc1cccc(C[NH+]2CCC3(CC2)C(=O)N(CCCc2ccncc2)C(=O)N3CCC(C)C)c1 ZINC000014744595 525934786 /nfs/dbraw/zinc/93/47/86/525934786.db2.gz MFVIMQAITYFWIM-UHFFFAOYSA-N 1 0 478.637 4.368 50 0 JIAARO O=C(c1ccc(N2CCC([NH2+]CCCc3cccnc3)CC2)cc1)N1CCc2ccccc2C1 ZINC000014973468 526696045 /nfs/dbraw/zinc/69/60/45/526696045.db2.gz WVNVNUAEPRKZIQ-UHFFFAOYSA-N 1 0 454.618 4.471 50 0 JIAARO O=C(C[NH+]1CCC(C(=O)N2CCCCCC2)CC1)N1CCC[C@@H](c2nc3ccccc3s2)C1 ZINC000014184990 526725952 /nfs/dbraw/zinc/72/59/52/526725952.db2.gz ULOXYWZYOCXWQY-OAQYLSRUSA-N 1 0 468.667 4.117 50 0 JIAARO Cc1oc2ncnc(N3CCCCC3)c2c1C(=O)NCC1CC[NH+](Cc2ccccc2C)CC1 ZINC000008597080 526794165 /nfs/dbraw/zinc/79/41/65/526794165.db2.gz CSKWRJLQWDZBCB-UHFFFAOYSA-N 1 0 461.610 4.472 50 0 JIAARO O=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)N1CC[NH+](C2CCCCC2)CC1 ZINC000020465206 527029164 /nfs/dbraw/zinc/02/91/64/527029164.db2.gz RZKKWVGEPDXVNF-UHFFFAOYSA-N 1 0 463.651 4.373 50 0 JIAARO O=C1Nc2ccc(Cl)cc2[C@]12[NH2+][C@@H](Cc1ccccc1)[C@H]1C(=O)N(C3CCCCCC3)C(=O)[C@H]12 ZINC000020517946 527089324 /nfs/dbraw/zinc/08/93/24/527089324.db2.gz GUNBQMLEIIYJJG-NBCVKUGOSA-N 1 0 477.992 4.026 50 0 JIAARO O=S(=O)(NCC1CC[NH+](Cc2cccc(Cl)c2)CC1)c1ccc2c(c1)-c1oncc1CO2 ZINC000033297979 527213210 /nfs/dbraw/zinc/21/32/10/527213210.db2.gz JKBOECVUPYZAKW-UHFFFAOYSA-N 1 0 473.982 4.078 50 0 JIAARO O=C(Cc1ccc(N2CCCC2=O)cc1)Nc1ccc(CN2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000046668169 527236092 /nfs/dbraw/zinc/23/60/92/527236092.db2.gz PONSUNXDGKZPRV-UHFFFAOYSA-N 1 0 482.628 4.312 50 0 JIAARO O=C(Nc1ccc2c(c1)CCC2)[C@@H]1C[C@H](C(=O)NC2CCCC2)C[N@@H+](Cc2ccc(O)cc2)C1 ZINC000014754052 527272740 /nfs/dbraw/zinc/27/27/40/527272740.db2.gz JTTKXFZUMYJCSF-XZOQPEGZSA-N 1 0 461.606 4.017 50 0 JIAARO O=c1c2c3c(sc2ncn1CCc1ccccc1F)C[C@@H]([NH2+]C1Cc2ccccc2C1)CC3 ZINC000014969898 527460217 /nfs/dbraw/zinc/46/02/17/527460217.db2.gz NGENFABPHCGCMU-FQEVSTJZSA-N 1 0 459.590 4.454 50 0 JIAARO CCOC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CC[NH+]1C[C@H](C)C[C@@H](C)C1 ZINC000002214983 554097310 /nfs/dbraw/zinc/09/73/10/554097310.db2.gz RTFXAOMLPGDHGW-ZIAGYGMSSA-N 1 0 450.377 4.414 50 0 JIAARO C[NH+]1CCN(c2ccc(NC(=S)NC(=O)C(C)(c3ccccc3)c3ccccc3)cc2)CC1 ZINC000002422043 554199053 /nfs/dbraw/zinc/19/90/53/554199053.db2.gz QNFWXYUHZBTGGL-UHFFFAOYSA-N 1 0 458.631 4.258 50 0 JIAARO COc1ccccc1N1CC[NH+](CCCN2C(=O)CC(=C3c4ccccc4-c4ccccc43)C2=O)CC1 ZINC000008398994 554573996 /nfs/dbraw/zinc/57/39/96/554573996.db2.gz QVLZRPLBLMCLNA-UHFFFAOYSA-N 1 0 493.607 4.449 50 0 JIAARO CC[C@@H](C)Nc1nc(OCC(F)(F)F)nc(N2CC[NH+](C34CC5CC(CC(C5)C3)C4)CC2)n1 ZINC000008856791 554752746 /nfs/dbraw/zinc/75/27/46/554752746.db2.gz YUBRBCKVKHUPDS-NOCBQHASSA-N 1 0 468.568 4.114 50 0 JIAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc(CS(=O)(=O)Cc2ccc(Cl)cc2)o1 ZINC000008876910 554772059 /nfs/dbraw/zinc/77/20/59/554772059.db2.gz FNTUZDZZNKRCDD-HXUWFJFHSA-N 1 0 467.031 4.432 50 0 JIAARO COc1ccc2c(c1)oc1c(c2=O)[C@@H](c2ccc(OC(C)C)cc2)N(CCC[NH+](C)C)C1=O ZINC000009058882 554877642 /nfs/dbraw/zinc/87/76/42/554877642.db2.gz KEDISMHCWGMKFE-HSZRJFAPSA-N 1 0 450.535 4.086 50 0 JIAARO Cc1ccc(N2CC[NH+](CCc3nc4cc(NC(=O)COc5ccccc5)ccc4n3C)CC2)cc1 ZINC000009123918 554914680 /nfs/dbraw/zinc/91/46/80/554914680.db2.gz VXOCTTNOXOJLHW-UHFFFAOYSA-N 1 0 483.616 4.264 50 0 JIAARO CCOC(=O)c1cccc(NC(=O)NCc2c3c(sc2-n2cccc2)C[N@@H+](CC)CC3)c1 ZINC000009151114 554937109 /nfs/dbraw/zinc/93/71/09/554937109.db2.gz IOORAOJRJZQFOX-UHFFFAOYSA-N 1 0 452.580 4.415 50 0 JIAARO Cc1ccc(Cl)cc1N1CC[NH+](CCCNc2ncnc3c2nc2n3CCCCC2)CC1 ZINC000009151956 554939243 /nfs/dbraw/zinc/93/92/43/554939243.db2.gz IVNJEPWKEQFSJR-UHFFFAOYSA-N 1 0 454.022 4.139 50 0 JIAARO Cc1ccc(N2CC[NH+](CCc3nc4cc(NS(=O)(=O)c5ccccc5)ccc4n3C)CC2)cc1 ZINC000009243435 555018528 /nfs/dbraw/zinc/01/85/28/555018528.db2.gz XLFJJJHEHPHZIK-UHFFFAOYSA-N 1 0 489.645 4.047 50 0 JIAARO COc1ccc(-c2onc(C)c2C)cc1S(=O)(=O)NC[C@H]1CC[N@H+](Cc2ccc(C)cc2)C1 ZINC000009269269 555044141 /nfs/dbraw/zinc/04/41/41/555044141.db2.gz RRTFRFBTBVSFGZ-OAQYLSRUSA-N 1 0 469.607 4.076 50 0 JIAARO Cc1ccc(C[N@@H+]2CCCN(C(=O)c3cccc(S(=O)(=O)Nc4ccc(C)cc4)c3)CC2)cc1 ZINC000009319639 555094312 /nfs/dbraw/zinc/09/43/12/555094312.db2.gz KCZHHLPTJRCECG-UHFFFAOYSA-N 1 0 477.630 4.452 50 0 JIAARO CC[C@@H]1CN(C(=O)N2CCC(C(=O)NCCC[N@H+](C)Cc3ccccc3)CC2)c2cc(C)ccc2O1 ZINC000009406085 555165733 /nfs/dbraw/zinc/16/57/33/555165733.db2.gz ZPZCEKDZUUAFNY-RUZDIDTESA-N 1 0 492.664 4.443 50 0 JIAARO COc1ccc(-n2cc(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)c3ccccc3c2=O)cc1 ZINC000009433735 555204072 /nfs/dbraw/zinc/20/40/72/555204072.db2.gz NZSGAYAYZUURQG-UHFFFAOYSA-N 1 0 467.569 4.394 50 0 JIAARO O=C(CCNS(=O)(=O)c1ccc(C2CCCCC2)cc1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000009487041 555262868 /nfs/dbraw/zinc/26/28/68/555262868.db2.gz NMHLXQGWRPGDGX-UHFFFAOYSA-N 1 0 483.678 4.184 50 0 JIAARO CC(C)[NH+](CCn1c(SCC(=O)Nc2cccc(F)c2)nc2ccccc2c1=O)C(C)C ZINC000009508959 555296000 /nfs/dbraw/zinc/29/60/00/555296000.db2.gz ZVZGXLKOBIMQAF-UHFFFAOYSA-N 1 0 456.587 4.385 50 0 JIAARO O=C(COc1cc(=O)c2c(O)cc(-c3ccccc3)oc-2c1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000009531778 555326800 /nfs/dbraw/zinc/32/68/00/555326800.db2.gz DQKLSRQUWWHLHL-UHFFFAOYSA-N 1 0 484.552 4.325 50 0 biogenic JIAARO CCCCc1cc2c(s1)SCC(=O)N2CC(=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000013358609 555385183 /nfs/dbraw/zinc/38/51/83/555385183.db2.gz ZYPOCWULWNKCRM-UHFFFAOYSA-N 1 0 457.665 4.310 50 0 JIAARO COc1ccc(C[N@H+](C)C[C@@H](O)COC(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 ZINC000009585685 555395438 /nfs/dbraw/zinc/39/54/38/555395438.db2.gz IMVTXWGTGSCGQI-HSZRJFAPSA-N 1 0 451.563 4.311 50 0 JIAARO CCCC[N@H+](CC)CCNC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c1c1ccccc1n2C ZINC000009682052 555410338 /nfs/dbraw/zinc/41/03/38/555410338.db2.gz QTGLUBWESFUMNV-UHFFFAOYSA-N 1 0 459.594 4.038 50 0 JIAARO COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCc3ccccc3C[NH+]3CCCC3)c2)cc1 ZINC000009715458 555447513 /nfs/dbraw/zinc/44/75/13/555447513.db2.gz XWICKSDCCDNHIA-UHFFFAOYSA-N 1 0 479.602 4.022 50 0 JIAARO C[C@H]1CCC[N@H+](CCCNC(=O)c2ccc(CS(=O)(=O)c3c(Cl)cccc3Cl)o2)C1 ZINC000009731666 555468732 /nfs/dbraw/zinc/46/87/32/555468732.db2.gz GKHPUEVLISYSPC-HNNXBMFYSA-N 1 0 473.422 4.412 50 0 JIAARO C[NH+](C)CCCn1c2c(c(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)nc1=O)CCC2 ZINC000009745925 555477514 /nfs/dbraw/zinc/47/75/14/555477514.db2.gz SPIVTTFTKKDJLP-UHFFFAOYSA-N 1 0 488.963 4.087 50 0 JIAARO C[C@H](NC(=O)COc1ccc(-c2ccc(F)cc2)cc1CN1CC[NH+](C)CC1)c1ccco1 ZINC000019836739 555507105 /nfs/dbraw/zinc/50/71/05/555507105.db2.gz PHUBXLCREARTDW-IBGZPJMESA-N 1 0 451.542 4.089 50 0 JIAARO O=C(NCCc1nnc2n1CC[N@@H+](Cc1ccc3c(c1)Cc1ccccc1-3)CC2)c1ccc(F)cc1 ZINC000019840481 555508638 /nfs/dbraw/zinc/50/86/38/555508638.db2.gz WUVGZUHJJRCLSD-UHFFFAOYSA-N 1 0 481.575 4.019 50 0 JIAARO COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](CC(C)C)[NH2+][C@]23C(=O)Nc2ccc(Cl)cc23)c1 ZINC000013591756 555526114 /nfs/dbraw/zinc/52/61/14/555526114.db2.gz JBGSSNAOFQXFKW-MBSHLRGSSA-N 1 0 457.958 4.168 50 0 JIAARO CC[NH+]1CCN(C[C@@H](O)COc2ccc3c(c2)occ(Oc2cc(C)c(Cl)c(C)c2)c3=O)CC1 ZINC000019912278 555538336 /nfs/dbraw/zinc/53/83/36/555538336.db2.gz FBGFDHSDBZZYPS-LJQANCHMSA-N 1 0 486.996 4.233 50 0 JIAARO NS(=O)(=O)c1ccc(CC[NH2+]Cc2cc(Br)ccc2OCc2ccc(F)cc2)cc1 ZINC000019922715 555539927 /nfs/dbraw/zinc/53/99/27/555539927.db2.gz SPJSFBKJTAYXGK-UHFFFAOYSA-N 1 0 493.398 4.147 50 0 JIAARO CCOc1cc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)ccc1OCc1ccccc1Cl ZINC000020018537 555594857 /nfs/dbraw/zinc/59/48/57/555594857.db2.gz NGAKLUZJCLSSQF-UHFFFAOYSA-N 1 0 475.010 4.297 50 0 JIAARO C[C@@H](SCc1nc(=O)c2c(-c3ccccc3)csc2[nH]1)C(=O)NCCC[NH+]1CCCCC1 ZINC000010086876 555617058 /nfs/dbraw/zinc/61/70/58/555617058.db2.gz HQCNNDMUKVOLDQ-QGZVFWFLSA-N 1 0 470.664 4.266 50 0 JIAARO CCOc1ccc(NC(=O)CCC(=O)Nc2ccc3nc(N4CC[NH+](C)CC4)cc(C)c3c2)cc1 ZINC000020136204 555660403 /nfs/dbraw/zinc/66/04/03/555660403.db2.gz ANYRMWDZTNFQKI-UHFFFAOYSA-N 1 0 475.593 4.051 50 0 JIAARO CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(C)s2)sc2c1CC(C)(C)[NH2+]C2(C)C ZINC000014180514 555723477 /nfs/dbraw/zinc/72/34/77/555723477.db2.gz ZYCJKRVCGWFKIQ-UHFFFAOYSA-N 1 0 464.609 4.250 50 0 JIAARO Cn1nc(-c2ccccc2F)c2cc(C(=O)NCCCN3CC[NH+](Cc4ccccc4)CC3)sc21 ZINC000020237890 555732188 /nfs/dbraw/zinc/73/21/88/555732188.db2.gz GDLVBOWMMBSUAD-UHFFFAOYSA-N 1 0 491.636 4.379 50 0 JIAARO Cc1oc(-c2cccc(C)c2)nc1C[S@](=O)CC(=O)NCC[N@H+](Cc1ccccc1)C(C)C ZINC000020241491 555736998 /nfs/dbraw/zinc/73/69/98/555736998.db2.gz RHCHPDIPRMYZQB-MGBGTMOVSA-N 1 0 467.635 4.234 50 0 JIAARO COc1ccccc1-c1c(C)nn2c1nc(C)cc2NCCN1CC[NH+](Cc2ccccc2)CC1 ZINC000020279815 555750910 /nfs/dbraw/zinc/75/09/10/555750910.db2.gz OJQOGHLOTMSGET-UHFFFAOYSA-N 1 0 470.621 4.251 50 0 JIAARO Cn1c(CC[NH+]2CCN(c3ccccn3)CC2)nc2cc(NC(=O)c3ccccc3Cl)ccc21 ZINC000020533597 555805227 /nfs/dbraw/zinc/80/52/27/555805227.db2.gz VCTSINYAJYGNSA-UHFFFAOYSA-N 1 0 474.996 4.239 50 0 JIAARO CC[NH+]1CCN(CCCNC(=O)c2oc3ccc4c(c3c2C)[C@H](O)CC2(CCCCC2)O4)CC1 ZINC000020560085 555810726 /nfs/dbraw/zinc/81/07/26/555810726.db2.gz SPFPZSYPTNHCJA-HXUWFJFHSA-N 1 0 469.626 4.017 50 0 biogenic JIAARO O=C(NCCC[NH+]1CCCCCC1)c1ccc(NC(=O)N2CCSc3ncccc32)cc1 ZINC000020565090 555819568 /nfs/dbraw/zinc/81/95/68/555819568.db2.gz WDVIXLWTROCKFQ-UHFFFAOYSA-N 1 0 453.612 4.222 50 0 JIAARO Cc1ccccc1C(=O)N[C@@H](C)c1nnc2n1CC[N@@H+](Cc1ccc(OC(F)(F)F)cc1)CC2 ZINC000011787721 555821943 /nfs/dbraw/zinc/82/19/43/555821943.db2.gz CVELWVYIJXUBAQ-KRWDZBQOSA-N 1 0 473.499 4.034 50 0 JIAARO COCCN1C(=O)N(Cc2cccc3ccccc32)C(=O)C12CC[NH+](Cc1ccsc1)CC2 ZINC000014536762 555826057 /nfs/dbraw/zinc/82/60/57/555826057.db2.gz IAKZDHKMUHASCF-UHFFFAOYSA-N 1 0 463.603 4.347 50 0 JIAARO OC1(c2cccnc2)CC[NH+](Cc2ccc3c(c2)CN(Cc2ccc(F)c(F)c2)CCO3)CC1 ZINC000011791480 555827787 /nfs/dbraw/zinc/82/77/87/555827787.db2.gz ZNKFQBUCOVAGKG-UHFFFAOYSA-N 1 0 465.544 4.238 50 0 JIAARO C[NH+](C)Cc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)NC[C@@H]1COc2ccccc2O1 ZINC000011816203 555830745 /nfs/dbraw/zinc/83/07/45/555830745.db2.gz DPNHSFIUFTVHBI-HXUWFJFHSA-N 1 0 489.597 4.360 50 0 JIAARO COCCO[C@H]1[C@H](NC(=O)C(C)C)c2ccccc2C12CC[NH+](Cc1cccc(F)c1F)CC2 ZINC000011840924 555833492 /nfs/dbraw/zinc/83/34/92/555833492.db2.gz WXYFUNVOQHWZHS-RPBOFIJWSA-N 1 0 472.576 4.357 50 0 JIAARO COc1ccccc1[C@@H]1CN(CC(=O)N(C)C[C@@H]2CC[N@H+](CC(C)C)C2)Cc2ccccc2O1 ZINC000011841390 555833944 /nfs/dbraw/zinc/83/39/44/555833944.db2.gz KTMOLJJWWDOPEM-CUNXSJBXSA-N 1 0 465.638 4.067 50 0 JIAARO CC1=C(CC[N@H+]2CCc3nnc([C@H](C)NC(=O)COc4ccccc4)n3CC2)C(C)(C)CCC1 ZINC000011870170 555846353 /nfs/dbraw/zinc/84/63/53/555846353.db2.gz GIDBSFQDAPCFPX-NRFANRHFSA-N 1 0 465.642 4.309 50 0 JIAARO CCn1nc(C)c(C[NH+]2CCC([C@]3(Cc4ccccc4Cl)NC(=O)N(CC4CC4)C3=O)CC2)c1C ZINC000011871863 555847063 /nfs/dbraw/zinc/84/70/63/555847063.db2.gz PJENYTPNRDTIOA-MHZLTWQESA-N 1 0 498.071 4.329 50 0 JIAARO COc1ccc(/C=C/C(=O)NC[C@@H]2CCC3(CC[NH+](CCCc4ccccc4)CC3)O2)cc1OC ZINC000015007913 555852262 /nfs/dbraw/zinc/85/22/62/555852262.db2.gz YXBXWFUPEPGJPV-BVYAJCBJSA-N 1 0 478.633 4.480 50 0 JIAARO CC[NH+](CC)[C@H]1CCN(C(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CCC4)c2C2CC2)C1 ZINC000011909981 555857060 /nfs/dbraw/zinc/85/70/60/555857060.db2.gz RVTCQBUXMXZTLO-QFIPXVFZSA-N 1 0 470.621 4.252 50 0 JIAARO CC[NH+](CC)Cc1ccccc1CNC(=O)c1nn(-c2ccccc2C(F)(F)F)c(C)cc1=O ZINC000021960952 555857840 /nfs/dbraw/zinc/85/78/40/555857840.db2.gz OVWVWCCOLSVYQV-UHFFFAOYSA-N 1 0 472.511 4.332 50 0 JIAARO CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)C[NH2+]CCN(C)C ZINC000022037733 555865144 /nfs/dbraw/zinc/86/51/44/555865144.db2.gz QYTLGHWFFIOPDG-UHFFFAOYSA-N 1 0 451.592 4.349 50 0 JIAARO C[C@H](C(=O)NC(c1ccccc1)c1ccccc1)[NH+]1CCC(C(=O)Nc2ccccc2O)CC1 ZINC000015043524 555866081 /nfs/dbraw/zinc/86/60/81/555866081.db2.gz QUFMOGMMMTXJGI-HXUWFJFHSA-N 1 0 457.574 4.337 50 0 JIAARO O=c1c2c(ncn1CCCc1ccncc1)sc1c2CC[C@@H]([NH2+]Cc2c(F)cccc2F)C1 ZINC000015071015 555870481 /nfs/dbraw/zinc/87/04/81/555870481.db2.gz ZKJVZNFITWPKQU-QGZVFWFLSA-N 1 0 466.557 4.411 50 0 JIAARO O=C(NCCOc1ccc(C[N@@H+]2CCCC[C@H]2c2cccnc2)cc1)c1ccc2c(c1)OCO2 ZINC000012190817 555938140 /nfs/dbraw/zinc/93/81/40/555938140.db2.gz KBQMZXYECHFBJS-DEOSSOPVSA-N 1 0 459.546 4.346 50 0 JIAARO Cc1oc(-c2ccc(C(=O)NCC[NH+]3CCCC3)cc2)nc1C[S@](=O)c1ccc(C)cc1 ZINC000015682291 555951861 /nfs/dbraw/zinc/95/18/61/555951861.db2.gz ZOFOUPXILQSZRR-JGCGQSQUSA-N 1 0 451.592 4.092 50 0 JIAARO Cc1oc2nc(C)nc(N3CCCC3)c2c1C(=O)NCC1CC[NH+](Cc2cccc(C)c2)CC1 ZINC000015727814 555966697 /nfs/dbraw/zinc/96/66/97/555966697.db2.gz PSRRMHSKUOYZDV-UHFFFAOYSA-N 1 0 461.610 4.390 50 0 JIAARO COC(=O)c1c(C)c(C)sc1NC(=O)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000022924664 555976993 /nfs/dbraw/zinc/97/69/93/555976993.db2.gz CDRZULRSCBPNMD-UHFFFAOYSA-N 1 0 477.630 4.497 50 0 JIAARO COc1cccc([C@@H](CNC(=O)c2ccc(NS(=O)(=O)c3cc(C)ccc3C)cc2)[NH+](C)C)c1 ZINC000012521203 555992809 /nfs/dbraw/zinc/99/28/09/555992809.db2.gz YUMZCYFOFRBJNY-XMMPIXPASA-N 1 0 481.618 4.146 50 0 JIAARO Cc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCC[N@H+](Cc4ccccc4)CC3)c2)cc1 ZINC000012526122 555993960 /nfs/dbraw/zinc/99/39/60/555993960.db2.gz DTUXNOSXEXWRPG-UHFFFAOYSA-N 1 0 477.630 4.452 50 0 JIAARO O[C@@H](COCC12CC3CC(CC(C3)C1)C2)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000023115054 556011841 /nfs/dbraw/zinc/01/18/41/556011841.db2.gz WYJVRCHIGHMOJL-XLNBUVHKSA-N 1 0 452.561 4.421 50 0 JIAARO O[C@H](COCC12CC3CC(CC(C3)C1)C2)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000023115056 556011859 /nfs/dbraw/zinc/01/18/59/556011859.db2.gz WYJVRCHIGHMOJL-YIEZCRKJSA-N 1 0 452.561 4.421 50 0 JIAARO COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)C[N@H+](Cc1ccccc1)C(C)C ZINC000023175138 556027161 /nfs/dbraw/zinc/02/71/61/556027161.db2.gz APTYDUAINUYGOF-UHFFFAOYSA-N 1 0 473.639 4.109 50 0 JIAARO C[NH+](C)[C@H](CNC(=O)CSc1nc(-c2ccc(Br)cc2)c[nH]1)c1ccccc1 ZINC000012556796 556043483 /nfs/dbraw/zinc/04/34/83/556043483.db2.gz YFAYVKCDKDKWPG-LJQANCHMSA-N 1 0 459.413 4.350 50 0 JIAARO C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)[C@@H](c1cccs1)[NH+]1CCCC1 ZINC000012563072 556057566 /nfs/dbraw/zinc/05/75/66/556057566.db2.gz BBQNGRZIFSMLLQ-XXBNENTESA-N 1 0 475.680 4.268 50 0 JIAARO CCOC(=O)N1CCC(NC(=O)[C@@H]2CCC[N@H+](Cc3nc(-c4ccc(CC)cc4)oc3C)C2)CC1 ZINC000015937029 556074908 /nfs/dbraw/zinc/07/49/08/556074908.db2.gz NBVQTGYWYLPCDO-JOCHJYFZSA-N 1 0 482.625 4.162 50 0 JIAARO Cc1c2cnn(CC(=O)NCCC[N@H+]3C[C@H](C)C[C@H](C)C3)c(=O)c2c(C)n1Cc1ccc(Cl)cc1 ZINC000015941279 556076388 /nfs/dbraw/zinc/07/63/88/556076388.db2.gz ZBYXGERGTYKLET-KDURUIRLSA-N 1 0 498.071 4.001 50 0 JIAARO COc1cccc2c1OCC([C@@H]1C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCC[N@H+]14)=C2 ZINC000012588117 556084677 /nfs/dbraw/zinc/08/46/77/556084677.db2.gz YWHNUSZZWFWUOH-YBXDKENTSA-N 1 0 450.966 4.390 50 0 JIAARO COc1ccc(OC)c(NC(=O)[C@@H]2C[C@@H](CC(C)C)[NH2+][C@@]23C(=O)Nc2c3cc(Cl)cc2C)c1 ZINC000015971899 556096914 /nfs/dbraw/zinc/09/69/14/556096914.db2.gz FBHMUIYEZZZGEI-IYJATWDHSA-N 1 0 471.985 4.476 50 0 JIAARO O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CC[N@H+](Cc2ccccc2)C1)c1ccc(F)cc1 ZINC000012909830 556128932 /nfs/dbraw/zinc/12/89/32/556128932.db2.gz CVJCJTHGGKVPLF-IGKIAQTJSA-N 1 0 484.575 4.039 50 0 JIAARO COc1ccccc1-c1nn(Cc2ccccc2)cc1/C=C/C(=O)N1CCN(c2cc[nH+]cc2)CC1 ZINC000024774817 556154574 /nfs/dbraw/zinc/15/45/74/556154574.db2.gz FESIPMQWNWVBOA-VAWYXSNFSA-N 1 0 479.584 4.364 50 0 JIAARO Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N[C@@H](C[NH+](C)C)c3ccccc3)cc2)cc1C ZINC000024928761 556164375 /nfs/dbraw/zinc/16/43/75/556164375.db2.gz INRKFLAJOCJQEK-DEOSSOPVSA-N 1 0 451.592 4.137 50 0 JIAARO O=C(NC[C@@H](c1ccccc1)[NH+]1CCCC1)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl ZINC000013002269 556195326 /nfs/dbraw/zinc/19/53/26/556195326.db2.gz LLIXADGAOQTSOR-FQEVSTJZSA-N 1 0 482.433 4.001 50 0 JIAARO CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000017297355 556252720 /nfs/dbraw/zinc/25/27/20/556252720.db2.gz OYJZHKDSBKBEMZ-UHFFFAOYSA-N 1 0 494.595 4.321 50 0 JIAARO Cc1cc(N2CC[NH+](C)CC2)ccc1NC(=O)C[C@H](NC(N)=O)c1cccc(Oc2ccccc2)c1 ZINC000026620233 556258089 /nfs/dbraw/zinc/25/80/89/556258089.db2.gz UEIXDULMQYLGDM-SANMLTNESA-N 1 0 487.604 4.277 50 0 JIAARO O=C(CC1CCCC1)Nc1cccc(N2CCC([NH2+]C[C@H](c3cccnc3)N3CCOCC3)CC2)c1 ZINC000019299898 556338870 /nfs/dbraw/zinc/33/88/70/556338870.db2.gz YPNMUBDFIPYYMH-MUUNZHRXSA-N 1 0 491.680 4.232 50 0 JIAARO CC[NH+]1CCN(c2ccc(NC(=O)CSc3nc4ccccc4c(=O)n3CCC(C)C)cc2)CC1 ZINC000029595577 556353754 /nfs/dbraw/zinc/35/37/54/556353754.db2.gz FBCZPOZSPNXHGD-UHFFFAOYSA-N 1 0 493.677 4.315 50 0 JIAARO CC[NH+]1CCN(c2ccc(NC(=O)[C@H](NC(=O)c3ccc(Cl)cc3)C(C)C)cc2C)CC1 ZINC000032837433 556507480 /nfs/dbraw/zinc/50/74/80/556507480.db2.gz ANHPZEAKGIECTJ-HSZRJFAPSA-N 1 0 457.018 4.183 50 0 JIAARO Cc1cc2nc(C(F)(F)F)c(=O)n([C@H](C)C(=O)NCCC[N@H+](C)C3CCCCC3)c2cc1C ZINC000032945100 556559679 /nfs/dbraw/zinc/55/96/79/556559679.db2.gz QSPSUPPCRNCVRT-QGZVFWFLSA-N 1 0 466.548 4.364 50 0 JIAARO CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000008584802 562940755 /nfs/dbraw/zinc/94/07/55/562940755.db2.gz FOPHPECKRXBLJS-HSZRJFAPSA-N 1 0 450.535 4.006 50 0 JIAARO O=C1c2cccc3cccc(c32)C(=O)N1CC1CC[NH+](C[C@H](O)COCc2ccc(Cl)cc2)CC1 ZINC000008431503 569589417 /nfs/dbraw/zinc/58/94/17/569589417.db2.gz MKDLEBQTQGVVMI-QHCPKHFHSA-N 1 0 493.003 4.379 50 0 JIAARO COC(=O)c1sc2nc(C[N@H+](C)Cc3ccc(-n4cccn4)cc3)ccc2c1NC(=O)C1CC1 ZINC000055037083 569590445 /nfs/dbraw/zinc/59/04/45/569590445.db2.gz ZDQMTXPPAQDUFE-UHFFFAOYSA-N 1 0 475.574 4.249 50 0 JIAARO COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](CC(C)C)[NH2+][C@]23C(=O)Nc2c3cc(Cl)cc2C)c1 ZINC000057099763 569594390 /nfs/dbraw/zinc/59/43/90/569594390.db2.gz FBHMUIYEZZZGEI-WEVXLUSXSA-N 1 0 471.985 4.476 50 0 JIAARO COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](CCSC)[NH2+][C@]23C(=O)Nc2c3cc(Cl)cc2C)c1 ZINC000057128962 569594502 /nfs/dbraw/zinc/59/45/02/569594502.db2.gz UZAGMHTVNWVYRT-MBSHLRGSSA-N 1 0 490.025 4.183 50 0 JIAARO CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)[C@H](C)[NH2+][C@@H](C)c1ccccc1C ZINC000057318523 569598540 /nfs/dbraw/zinc/59/85/40/569598540.db2.gz QEUITELISHKWHA-PMACEKPBSA-N 1 0 455.599 4.307 50 0 JIAARO CC[NH+]1CCN(c2ccc(NC(=O)CN3CCC[C@H](c4nc5ccccc5s4)C3)cc2)CC1 ZINC000008723624 569599286 /nfs/dbraw/zinc/59/92/86/569599286.db2.gz NTXRNHMJAQZFSW-FQEVSTJZSA-N 1 0 463.651 4.256 50 0 JIAARO CC1CC[NH+]([C@H](CNC(=O)c2ccc3c(c2)nc2n(c3=O)CCCCC2)c2cccs2)CC1 ZINC000032983106 569606753 /nfs/dbraw/zinc/60/67/53/569606753.db2.gz UVFSUZUWGYUKHX-JOCHJYFZSA-N 1 0 464.635 4.387 50 0 JIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1ccc2c(c1)NC(=O)/C(=C\c1ccccc1)O2 ZINC000032984064 569607266 /nfs/dbraw/zinc/60/72/66/569607266.db2.gz VOCGTTMKVNHMNB-YZSQISJMSA-N 1 0 453.542 4.453 50 0 JIAARO Cc1ccccc1NC(=O)c1nnc(CSCC(=O)NCC[C@H](C)[NH+]2CCCCCC2)s1 ZINC000032987343 569609417 /nfs/dbraw/zinc/60/94/17/569609417.db2.gz UBIUNZDRGGPHCP-SFHVURJKSA-N 1 0 475.684 4.103 50 0 JIAARO O=C(CCCc1nnc(C(=O)Nc2cccc(Cl)c2)s1)NCCC[NH+]1CCCCCC1 ZINC000032995228 569610119 /nfs/dbraw/zinc/61/01/19/569610119.db2.gz QTKACKCQONHTDS-UHFFFAOYSA-N 1 0 464.035 4.149 50 0 JIAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1cccc(Cn2c(=O)c3cccn3c3cccnc32)c1 ZINC000033018530 569618389 /nfs/dbraw/zinc/61/83/89/569618389.db2.gz ZQECQZQJXPWXEX-HSZRJFAPSA-N 1 0 471.605 4.082 50 0 JIAARO CN(C)c1ccc(-c2noc(C(=O)NCC3CC[NH+](Cc4ccc(Cl)cc4)CC3)n2)cc1 ZINC000064606108 569622770 /nfs/dbraw/zinc/62/27/70/569622770.db2.gz SUMLXJULTHSQEH-UHFFFAOYSA-N 1 0 453.974 4.098 50 0 JIAARO CN(CC(=O)NCCC[NH+]1CCCCC1)c1nn2c(nc(-c3ccccc3)c2NC(C)(C)C)s1 ZINC000064704442 569624946 /nfs/dbraw/zinc/62/49/46/569624946.db2.gz DKXAUAAOTUFADP-UHFFFAOYSA-N 1 0 483.686 4.097 50 0 JIAARO O=C(NCC[NH+]1CCCCC1)c1ccc(CN2c3cc(-c4cccc(Cl)c4)nn3CCC2=O)cc1 ZINC000064816741 569633758 /nfs/dbraw/zinc/63/37/58/569633758.db2.gz VZRDYQCFICLTIZ-UHFFFAOYSA-N 1 0 492.023 4.356 50 0 JIAARO Cc1ccc(-c2cnc(N3CCC[C@H](C(=O)NCCC[N@@H+](C)Cc4ccccc4)C3)nc2)cc1 ZINC000065023330 569649865 /nfs/dbraw/zinc/64/98/65/569649865.db2.gz JEFUSYKHSNGQEE-VWLOTQADSA-N 1 0 457.622 4.307 50 0 JIAARO COCC[N@@H+](Cc1ccc(OC)c(OC)c1)C[C@H](Oc1ccccc1)C(=O)N[C@H](C)c1ccccc1 ZINC000034708051 569650322 /nfs/dbraw/zinc/65/03/22/569650322.db2.gz VTELYDCFPMQIBQ-DFHRPNOPSA-N 1 0 492.616 4.477 50 0 JIAARO O=C(NCC[NH+]1CCCC1)[C@H]1C[C@@H](c2ccccc2)CN(C(=O)Nc2cccc(Cl)c2)C1 ZINC000034710338 569650611 /nfs/dbraw/zinc/65/06/11/569650611.db2.gz FTXAJRCCPCCQLZ-RTWAWAEBSA-N 1 0 455.002 4.190 50 0 JIAARO O=C(NCC[NH+]1CCCC1)[C@H]1C[C@@H](c2ccccc2)CN(C(=O)Nc2ccc(Cl)cc2)C1 ZINC000034710418 569650821 /nfs/dbraw/zinc/65/08/21/569650821.db2.gz GHUKQAMCZHWDGE-RTWAWAEBSA-N 1 0 455.002 4.190 50 0 JIAARO CC(C)c1ccc(C[NH+]2CCC(NC(=O)c3nccnc3NC(=O)c3cccc(F)c3)CC2)cc1 ZINC000034717008 569652038 /nfs/dbraw/zinc/65/20/38/569652038.db2.gz XNNDSEKVGUWIIN-UHFFFAOYSA-N 1 0 475.568 4.386 50 0 JIAARO O=C(CC[N@@H+]1CCc2sccc2[C@@H]1c1ccccc1)N1CCN(C(=O)Cc2ccc(F)cc2)CC1 ZINC000034830025 569663660 /nfs/dbraw/zinc/66/36/60/569663660.db2.gz WWNBCEXOEYNAKC-NDEPHWFRSA-N 1 0 491.632 4.138 50 0 JIAARO CCCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CC[NH+](C)CC1)C(=O)Cc1cccs1 ZINC000034831258 569664201 /nfs/dbraw/zinc/66/42/01/569664201.db2.gz JWUGRAKRBSMSSF-UHFFFAOYSA-N 1 0 469.630 4.114 50 0 JIAARO CCOC(=O)CCC(=O)N(CCC(C)C)Cc1c(C)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1 ZINC000034832139 569664455 /nfs/dbraw/zinc/66/44/55/569664455.db2.gz OOZVUGIMFBHOKV-UHFFFAOYSA-N 1 0 497.684 4.041 50 0 JIAARO Cc1nn(-c2cccc(F)c2)c(N2CC[NH+](C)CC2)c1CN(CCC(C)C)C(=O)C1CCC1 ZINC000034834474 569664742 /nfs/dbraw/zinc/66/47/42/569664742.db2.gz HHIFMJQKKMWQBO-UHFFFAOYSA-N 1 0 455.622 4.246 50 0 JIAARO CC[NH+](CC)CCNC(=O)C1CCN(c2ncccc2-c2nc(-c3cccc(Cl)c3)no2)CC1 ZINC000065130942 569667436 /nfs/dbraw/zinc/66/74/36/569667436.db2.gz GXJWTESAKGRCPB-UHFFFAOYSA-N 1 0 483.016 4.126 50 0 JIAARO CCCCc1ccc(C(=O)N2CCC([NH+]3CCC(C(=O)NCc4ccco4)CC3)CC2)cc1 ZINC000034912005 569671656 /nfs/dbraw/zinc/67/16/56/569671656.db2.gz XKRYUGLQJKEUKA-UHFFFAOYSA-N 1 0 451.611 4.255 50 0 JIAARO CCCCCCC(=O)N(CC[NH+](C)C)Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1 ZINC000034921494 569672375 /nfs/dbraw/zinc/67/23/75/569672375.db2.gz SZXVUWUZJJGXQF-UHFFFAOYSA-N 1 0 464.603 4.454 50 0 JIAARO CC[NH+](CC)Cc1cccc(CNC(=O)[C@H]2CCCN2C(=O)c2cc(Cl)ccc2OC)c1 ZINC000065623959 569676445 /nfs/dbraw/zinc/67/64/45/569676445.db2.gz RBEPGQVCKNZWGB-JOCHJYFZSA-N 1 0 458.002 4.111 50 0 JIAARO O=C(c1nnn(-c2ccc(Cl)cc2)c1-c1cccnc1)N1CCC([NH+]2CCCCC2)CC1 ZINC000067262855 569683114 /nfs/dbraw/zinc/68/31/14/569683114.db2.gz YVOMERDQEHSOEW-UHFFFAOYSA-N 1 0 450.974 4.073 50 0 JIAARO COc1ccc(NC(=O)CSC2=NC3(CC[NH+](C)CC3)N=C2c2ccc(Cl)cc2)cc1 ZINC000035372887 569683333 /nfs/dbraw/zinc/68/33/33/569683333.db2.gz VBNLLQZXTOWAKP-UHFFFAOYSA-N 1 0 456.999 4.344 50 0 JIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)CO2 ZINC000035377253 569685060 /nfs/dbraw/zinc/68/50/60/569685060.db2.gz BRUMDDVSCWTIOR-UHFFFAOYSA-N 1 0 455.558 4.007 50 0 JIAARO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)CC1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1 ZINC000035454124 569697398 /nfs/dbraw/zinc/69/73/98/569697398.db2.gz RIQUJRXPXTUFFY-GOSISDBHSA-N 1 0 459.034 4.444 50 0 JIAARO C[C@H](C(=O)NCC[N@@H+]1CCCC[C@H]1C)C1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1 ZINC000035454171 569697454 /nfs/dbraw/zinc/69/74/54/569697454.db2.gz YFVNZYNFFOSIJQ-MSOLQXFVSA-N 1 0 459.034 4.300 50 0 JIAARO Cc1nc(-c2ccccc2)sc1C(=O)N1CCC([C@@H](C)C(=O)NCC[NH+]2CCCCC2)CC1 ZINC000035454719 569697545 /nfs/dbraw/zinc/69/75/45/569697545.db2.gz YJYIXYZPOXXWAJ-LJQANCHMSA-N 1 0 468.667 4.209 50 0 JIAARO Cc1ccc(Cl)cc1N1CC[NH+](CCCNC(=O)c2csc(-c3ccncc3)n2)CC1 ZINC000035512095 569698425 /nfs/dbraw/zinc/69/84/25/569698425.db2.gz LYSOIQKAJMLFGV-UHFFFAOYSA-N 1 0 456.015 4.109 50 0 JIAARO Cc1cccc(N2CC[NH+](CCCCNC(=O)[C@H]3Cc4ccccc4CN3C(=O)CC(C)C)CC2)c1 ZINC000072096963 569699603 /nfs/dbraw/zinc/69/96/03/569699603.db2.gz LMRZARKSUJLCKE-MUUNZHRXSA-N 1 0 490.692 4.013 50 0 JIAARO O=C(CC1CCN(C(=O)Nc2cccc(Cl)c2)CC1)NCCC[NH+]1CCN(c2ccccc2)CC1 ZINC000035528880 569699991 /nfs/dbraw/zinc/69/99/91/569699991.db2.gz XGFWJKRYHZRDIN-UHFFFAOYSA-N 1 0 498.071 4.303 50 0 JIAARO COC(=O)C1=NN(c2ccc(Cl)cc2)/C(=C\C2=[NH+]CCc3cc(OC)c(OC)cc32)S1 ZINC000085428990 569710933 /nfs/dbraw/zinc/71/09/33/569710933.db2.gz VQSVHFZBUPTXLJ-UDWIEESQSA-N 1 0 457.939 4.284 50 0 JIAARO O=C(NCc1cccnc1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](C3CCCCC3)C[C@H]12 ZINC000035871564 569718692 /nfs/dbraw/zinc/71/86/92/569718692.db2.gz RNSQOSWPTNFNNJ-ISKFKSNPSA-N 1 0 472.555 4.412 50 0 JIAARO O=C(NCc1ccccn1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](C3CCCC3)C[C@H]12 ZINC000035871508 569718734 /nfs/dbraw/zinc/71/87/34/569718734.db2.gz OONLYAQEVINLIU-FYYLOGMGSA-N 1 0 458.528 4.022 50 0 JIAARO COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(F)cc3)C[C@@H]1[C@H](C(=O)NCc1cccc(F)c1)C2 ZINC000035872072 569719038 /nfs/dbraw/zinc/71/90/38/569719038.db2.gz PIRNAYKFZJVPPX-XNMGPUDCSA-N 1 0 477.555 4.153 50 0 JIAARO CC1CC[NH+](CCCCNC(=O)c2nnn(-c3ccc(Br)cc3)c2C(F)(F)F)CC1 ZINC000095957724 569731619 /nfs/dbraw/zinc/73/16/19/569731619.db2.gz YUQBBKCIORPFIB-UHFFFAOYSA-N 1 0 488.352 4.291 50 0 JIAARO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)[C@@H](C1CCCC1)N1CCN(C(=O)c2cccc(Cl)c2)CC1 ZINC000036257011 569758792 /nfs/dbraw/zinc/75/87/92/569758792.db2.gz HUROHIKGGOTJAX-PXDATVDWSA-N 1 0 489.104 4.037 50 0 JIAARO COCc1nc(-c2ccccc2)nc(N2CC[NH+](C[C@H](O)C(C)C)CC2)c1Cc1ccc(C)cc1 ZINC000036316588 569763221 /nfs/dbraw/zinc/76/32/21/569763221.db2.gz ABTSRETYUMDAJV-MHZLTWQESA-N 1 0 474.649 4.328 50 0 JIAARO CC[C@@H](O)C[NH+]1CCN(c2nc(-c3ccccc3)nc(COC)c2Cc2ccc(C)cc2)CC1 ZINC000036340044 569763578 /nfs/dbraw/zinc/76/35/78/569763578.db2.gz QENQOMGASIVIHR-XMMPIXPASA-N 1 0 460.622 4.082 50 0 JIAARO Cc1cccc(Cc2c(C)nc(-c3ccccc3)nc2N2CCN(C[C@@H](O)C[NH+]3CCCCC3)CC2)c1 ZINC000036340604 569764005 /nfs/dbraw/zinc/76/40/05/569764005.db2.gz NDQIHZVZSQKXSX-NDEPHWFRSA-N 1 0 499.703 4.320 50 0 JIAARO CCOc1ccc([C@@H]2CC(c3ccccc3Cl)=NN2C(=O)CN2CC[NH+](CC)CC2)cc1 ZINC000036344002 569766773 /nfs/dbraw/zinc/76/67/73/569766773.db2.gz QRAPNTUNWKBGCU-DEOSSOPVSA-N 1 0 455.002 4.054 50 0 JIAARO COc1ccccc1-c1nc(NCC[NH+]2CCCCC2)nc2nn(-c3cccc(F)c3)c(N)c21 ZINC000037357902 569783635 /nfs/dbraw/zinc/78/36/35/569783635.db2.gz DHCGJVJRHHAEQP-UHFFFAOYSA-N 1 0 461.545 4.110 50 0 JIAARO Cc1ccc(C(=O)NC2CCN(c3ccccc3C(=O)N3CC[NH+](C4CCCC4)CC3)CC2)cc1 ZINC000037526307 569793708 /nfs/dbraw/zinc/79/37/08/569793708.db2.gz YYTFATKTXRFIRM-UHFFFAOYSA-N 1 0 474.649 4.094 50 0 JIAARO O=C(CC[N@H+]1Cc2ccccc2O[C@@H](c2ccccc2)C1)N1CCC([C@H](O)c2cccnc2)CC1 ZINC000039468434 569810021 /nfs/dbraw/zinc/81/00/21/569810021.db2.gz QLWHVNYQJZDFPT-PXJZQJOASA-N 1 0 471.601 4.380 50 0 JIAARO CCc1ccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2)[NH+](C)C)cc1 ZINC000039975680 569812672 /nfs/dbraw/zinc/81/26/72/569812672.db2.gz MLNAQZOQWBRSKH-RUZDIDTESA-N 1 0 481.618 4.091 50 0 JIAARO CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N(C)C3CC[NH+](C)CC3)N2[C@H]1c1ccccc1C ZINC000103297523 569834452 /nfs/dbraw/zinc/83/44/52/569834452.db2.gz CZZSWAOFUJKOEI-DEOSSOPVSA-N 1 0 482.650 4.076 50 0 JIAARO COc1ccc2cc3n(c2c1)C[C@](C)(C(=O)NCCC[NH+]1C[C@@H](C)C[C@H](C)C1)N(CCC(C)C)C3=O ZINC000103732591 569837545 /nfs/dbraw/zinc/83/75/45/569837545.db2.gz WWCXLMRPOQKOEJ-IHMCZWCLSA-N 1 0 496.696 4.395 50 0 JIAARO Cc1ccccc1[C@H]1c2ccsc2CC[N@H+]1[C@H](C)C(=O)N1CCN(C(=O)CC(C)(C)C)CC1 ZINC000105061752 569852686 /nfs/dbraw/zinc/85/26/86/569852686.db2.gz JQICXOFZQSMVNL-NLFFAJNJSA-N 1 0 467.679 4.500 50 0 JIAARO Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]2[C@H]2CCC[N@@H+]21 ZINC000106535028 569854253 /nfs/dbraw/zinc/85/42/53/569854253.db2.gz DSURUBCWJNTTIP-XMODTWTHSA-N 1 0 470.356 4.041 50 0 JIAARO CC[C@H](C)NS(=O)(=O)c1ccc(C(=O)N(CC)[C@H]2CC[N@@H+]([C@H](C)c3ccccc3)C2)cc1 ZINC000106630823 569854460 /nfs/dbraw/zinc/85/44/60/569854460.db2.gz CNGNXQSTBLAJST-MZKRTTBSSA-N 1 0 457.640 4.061 50 0 JIAARO COc1ccc(NC(=O)[C@H]2Cc3ccccc3N3CC[N@H+](CCc4ccccc4)C[C@@H]23)cc1OC ZINC000169678514 569869157 /nfs/dbraw/zinc/86/91/57/569869157.db2.gz DBXWCYGZMPBZQJ-AHWVRZQESA-N 1 0 471.601 4.248 50 0 JIAARO COc1cccc(C[N@H+](C[C@@H](O)COc2ccccc2)C[C@@H]2CC(c3ccc(F)cc3)=NO2)c1 ZINC000169679597 569869802 /nfs/dbraw/zinc/86/98/02/569869802.db2.gz WYVSJIRABXPAHG-BVAGGSTKSA-N 1 0 464.537 4.269 50 0 JIAARO COc1cccc(C[N@H+](C[C@@H](O)COCc2ccccc2)C[C@H]2CC(c3ccccc3)=NO2)c1 ZINC000245279111 570061245 /nfs/dbraw/zinc/06/12/45/570061245.db2.gz CSTUNECKNNEGFV-XNMGPUDCSA-N 1 0 460.574 4.268 50 0 JIAARO COc1ccccc1N1CCN(C(=O)[C@@H]2CCC[N@H+](Cc3nc4ccccc4n3C(C)C)C2)CC1 ZINC000248139751 570075324 /nfs/dbraw/zinc/07/53/24/570075324.db2.gz BMAMLFSICSYNAC-JOCHJYFZSA-N 1 0 475.637 4.187 50 0 JIAARO CCc1ccc(N2CCN(C(=O)[C@@H]3CCC[N@@H+](Cc4nc5ccccc5n4CC)C3)CC2)cc1 ZINC000249683566 570078491 /nfs/dbraw/zinc/07/84/91/570078491.db2.gz DAIRJJIZJJOTSC-HSZRJFAPSA-N 1 0 459.638 4.179 50 0 JIAARO COCCN(C[C@@H]1CCC[N@@H+]2CCCC[C@H]12)C(=O)c1nc(-n2cccc2)sc1CC(C)C ZINC000263585028 570170789 /nfs/dbraw/zinc/17/07/89/570170789.db2.gz DIJVRBNNLABWIR-LEWJYISDSA-N 1 0 458.672 4.485 50 0 JIAARO COc1cccc(Cn2c3cc(F)ccc3cc(C[NH2+]C[C@H]3COc4ccccc4O3)c2=O)c1 ZINC000299789440 570177067 /nfs/dbraw/zinc/17/70/67/570177067.db2.gz XCXFCKBVNQVTIZ-QHCPKHFHSA-N 1 0 460.505 4.127 50 0 JIAARO COC(=O)CC[C@H]1CN(Cc2ccncc2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000299797987 570177347 /nfs/dbraw/zinc/17/73/47/570177347.db2.gz PXQOGTCWLQPLMH-XUZZJYLKSA-N 1 0 490.570 4.066 50 0 JIAARO Cc1ccc(C[N@H+]2CCN(C(=S)NCC(=O)N[C@H]3CCCC[C@@H]3C)CC23CCCCC3)cc1 ZINC000002953399 194178511 /nfs/dbraw/zinc/17/85/11/194178511.db2.gz FQUWDKZMTAUNSB-UPVQGACJSA-N 1 0 470.727 4.385 50 0 JIAARO O=C(CN1C(=O)/C(=C/c2cccc(Cl)c2)Sc2ccccc21)NCCC[NH+]1CCCC1 ZINC000003053303 194219944 /nfs/dbraw/zinc/21/99/44/194219944.db2.gz RYTPVCSXEBDPJB-JWGURIENSA-N 1 0 456.011 4.422 50 0 JIAARO COc1cccc([C@@H](C[NH2+]C[C@@H](O)COc2ccccc2F)c2c[nH]c3ccccc32)c1OC ZINC000003350670 194295605 /nfs/dbraw/zinc/29/56/05/194295605.db2.gz CFZGTTLUZSLOAR-WIYYLYMNSA-N 1 0 464.537 4.486 50 0 JIAARO CCC[NH+](CCC)CCCNC(=O)[C@H]1c2ccccc2C(=O)N(C)[C@H]1c1ccc(OC)cc1 ZINC000003661006 194355027 /nfs/dbraw/zinc/35/50/27/194355027.db2.gz XJLZVSNISYZEBS-DQEYMECFSA-N 1 0 451.611 4.234 50 0 JIAARO O=C(NCCC[NH+]1CCCCC1)[C@@]1(O)c2ccccc2NC(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000003670310 194357890 /nfs/dbraw/zinc/35/78/90/194357890.db2.gz MXKMKPBRUIFLAD-QHCPKHFHSA-N 1 0 477.392 4.183 50 0 JIAARO O=C(c1cnn(-c2ccc(F)cc2)c1C1CC[NH2+]CC1)N1CCN(c2ccc(Cl)cc2)CC1 ZINC000009227390 194614449 /nfs/dbraw/zinc/61/44/49/194614449.db2.gz DEBQRDHRLIVYBF-UHFFFAOYSA-N 1 0 467.976 4.094 50 0 JIAARO CCOC(=O)c1c2c(sc1NC(=O)COC(=O)c1cccc3cccnc31)C(C)(C)[NH2+]C(C)(C)C2 ZINC000009712607 194906983 /nfs/dbraw/zinc/90/69/83/194906983.db2.gz CSLAOOAKFQQTLZ-UHFFFAOYSA-N 1 0 495.601 4.428 50 0 JIAARO [NH2+]=C1c2ccccc2CN1c1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 ZINC000012616775 195055207 /nfs/dbraw/zinc/05/52/07/195055207.db2.gz XUKLBJIWOOCVEH-UHFFFAOYSA-N 1 0 482.993 4.323 50 0 JIAARO Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1C[NH2+]C[C@H](c1cccs1)c1c[nH]c2ccccc21 ZINC000012690117 195087818 /nfs/dbraw/zinc/08/78/18/195087818.db2.gz GBZZSTZJKDGCEJ-AVRDEDQJSA-N 1 0 468.648 4.324 50 0 JIAARO CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NC[C@@H](c3cccc(F)c3)[NH+](C)C)cc2)cc1 ZINC000012775430 195120296 /nfs/dbraw/zinc/12/02/96/195120296.db2.gz MMCKURKZRYKKHX-DEOSSOPVSA-N 1 0 485.581 4.058 50 0 JIAARO Cn1c(=O)c2c(-c3cccs3)csc2nc1SCC(=O)N[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000012793712 195134000 /nfs/dbraw/zinc/13/40/00/195134000.db2.gz UHWPGBPPKUEOFX-KRWDZBQOSA-N 1 0 496.683 4.206 50 0 JIAARO COc1ccccc1[C@H](CNC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cccs1)[NH+]1CCCC1 ZINC000012801477 195139307 /nfs/dbraw/zinc/13/93/07/195139307.db2.gz KBWKFPRRCOSCMK-PKTZIBPZSA-N 1 0 477.630 4.051 50 0 JIAARO Cc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N[C@@H]3CC[N@H+](Cc4ccccc4)C3)c2)cc1 ZINC000012803230 195140642 /nfs/dbraw/zinc/14/06/42/195140642.db2.gz MGGVQENDGYBSJS-HSZRJFAPSA-N 1 0 463.603 4.109 50 0 JIAARO CC(C)Oc1ccc(C[N@@H+]2CCC[C@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)cc1 ZINC000020784627 195225434 /nfs/dbraw/zinc/22/54/34/195225434.db2.gz UGJVOZVTYCGGEA-HSZRJFAPSA-N 1 0 450.627 4.210 50 0 JIAARO CC(C)Cc1ccc(C[N@H+]2CCc3nnc([C@@H](NC(=O)c4ccccn4)C(C)C)n3CC2)cc1 ZINC000020906134 195245101 /nfs/dbraw/zinc/24/51/01/195245101.db2.gz ATYIVIIOJOCBFP-VWLOTQADSA-N 1 0 460.626 4.057 50 0 JIAARO O=c1c2c(ncn1CCc1ccccn1)sc1c2CC[C@@H]([NH2+]Cc2cccc(F)c2F)C1 ZINC000020913681 195246417 /nfs/dbraw/zinc/24/64/17/195246417.db2.gz SMOMIVRJWOIVED-QGZVFWFLSA-N 1 0 452.530 4.021 50 0 JIAARO Cc1ccc(-n2ncc(C(=O)N3CCN(c4cccc(C)c4C)CC3)c2C2CC[NH2+]CC2)cc1 ZINC000020940867 195255110 /nfs/dbraw/zinc/25/51/10/195255110.db2.gz PMLYLXUFYAXEMS-UHFFFAOYSA-N 1 0 457.622 4.227 50 0 JIAARO CC[C@@H](C)[N@H+](CCNC(=O)c1ccccc1NC(=O)C1=CSCCO1)Cc1cccs1 ZINC000021019550 195267248 /nfs/dbraw/zinc/26/72/48/195267248.db2.gz DBYDUUDVFAMUNF-QGZVFWFLSA-N 1 0 459.637 4.322 50 0 JIAARO O=C(C[C@H]1Sc2ccccc2NC1=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000058140721 195366760 /nfs/dbraw/zinc/36/67/60/195366760.db2.gz AQQBYVOJNDGTFP-RUZDIDTESA-N 1 0 472.614 4.450 50 0 JIAARO CC(C)[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C[C@H](O)COC(C)(C)C ZINC000036309769 519636103 /nfs/dbraw/zinc/63/61/03/519636103.db2.gz UDJULOJWXUQQCD-REWPJTCUSA-N 1 0 492.657 4.278 50 0 JIAARO CC(C)CN1C(=O)N(Cc2ccccn2)C(=O)C12CC[NH+](Cc1cn(C)c3ccccc13)CC2 ZINC000014755125 519719486 /nfs/dbraw/zinc/71/94/86/519719486.db2.gz LDDYNVYYDRZOQX-UHFFFAOYSA-N 1 0 459.594 4.028 50 0 JIAARO CC(C)c1c(C(=O)N[C@H]2CC[N@H+](Cc3ccccc3)C2)cnn1-c1nccc(-c2ccco2)n1 ZINC000014975758 519830666 /nfs/dbraw/zinc/83/06/66/519830666.db2.gz BEZFYRWDAYLAAG-FQEVSTJZSA-N 1 0 456.550 4.050 50 0 JIAARO CCC[NH+]1CCN(c2ncnc3sc(C(=O)NCCc4ccc(SC)cc4)c(C)c32)CC1 ZINC000033048428 519860386 /nfs/dbraw/zinc/86/03/86/519860386.db2.gz XLZMWNCBVMUXJK-UHFFFAOYSA-N 1 0 469.680 4.226 50 0 JIAARO CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1)C[C@@H]1CCCO1 ZINC000036307261 520090277 /nfs/dbraw/zinc/09/02/77/520090277.db2.gz UOOAVECXJGMSEM-UPVQGACJSA-N 1 0 483.584 4.397 50 0 JIAARO CCCC[NH+](CCCC)C[C@@H](O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000008856869 520496038 /nfs/dbraw/zinc/49/60/38/520496038.db2.gz BJRPPMUJORFDKM-HSZRJFAPSA-N 1 0 462.656 4.462 50 0 JIAARO CC[NH+](CC)CCCNC(=O)c1ccc2ccnc(N3CCN(c4ccccc4F)CC3)c2c1 ZINC000065002337 520620871 /nfs/dbraw/zinc/62/08/71/520620871.db2.gz MOQCMDNOMVISNJ-UHFFFAOYSA-N 1 0 463.601 4.162 50 0 JIAARO CC[NH+](CC)CCNC(=O)[C@@H](C)C1CCN(C(=O)c2sc(-c3ccc(F)cc3)nc2C)CC1 ZINC000065006967 520679421 /nfs/dbraw/zinc/67/94/21/520679421.db2.gz WTIDJEGROICUEU-KRWDZBQOSA-N 1 0 474.646 4.204 50 0 JIAARO CCC[C@@]1(C2CC[NH+](Cc3ccc(CC(C)C)cc3)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O ZINC000012206769 520957285 /nfs/dbraw/zinc/95/72/85/520957285.db2.gz UWIPXBMPSCMHQA-SQHAQQRYSA-N 1 0 455.643 4.367 50 0 JIAARO CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)cc2)cc1 ZINC000009670384 521130859 /nfs/dbraw/zinc/13/08/59/521130859.db2.gz GREMMCLHAVGTJP-UHFFFAOYSA-N 1 0 493.629 4.281 50 0 JIAARO CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCC[NH+](C)C)cc1OCC ZINC000016750728 521275007 /nfs/dbraw/zinc/27/50/07/521275007.db2.gz BUKSMUQBGCWAHC-DEOSSOPVSA-N 1 0 464.562 4.396 50 0 JIAARO CCC[C@]1(C2CC[NH+](Cc3cc4ccccc4s3)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O ZINC000014879022 521314109 /nfs/dbraw/zinc/31/41/09/521314109.db2.gz DUGKXMGDNBEHGY-NBGIEHNGSA-N 1 0 455.624 4.383 50 0 JIAARO CCCCn1cnc2sc3c(c2c1=O)CC[C@@H]([NH2+]CC1(c2ccccc2)CCOCC1)C3 ZINC000014887877 521394752 /nfs/dbraw/zinc/39/47/52/521394752.db2.gz MFTFUAVRSJAMIM-HXUWFJFHSA-N 1 0 451.636 4.453 50 0 JIAARO CCN1C(=O)N(Cc2ccccn2)C(=O)C12CC[NH+](Cc1cnc(-c3ccccc3)s1)CC2 ZINC000014536900 521526723 /nfs/dbraw/zinc/52/67/23/521526723.db2.gz LSWIRALPYSMIDC-UHFFFAOYSA-N 1 0 461.591 4.024 50 0 JIAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)C[C@H](O)COC(C)C ZINC000036309491 521537282 /nfs/dbraw/zinc/53/72/82/521537282.db2.gz LOQWVRAYKCYJDD-URXFXBBRSA-N 1 0 474.667 4.059 50 0 JIAARO CCC[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1)[C@@H](C)C(C)(C)O ZINC000036310257 521539058 /nfs/dbraw/zinc/53/90/58/521539058.db2.gz HGWLTWCWVLWPHR-PGRDOPGGSA-N 1 0 460.640 4.133 50 0 JIAARO CCOc1nc2c(c(C)nn2-c2cccc(F)c2)c(C)c1CCC(=O)NCC[NH+]1CCCCC1 ZINC000046006355 521607094 /nfs/dbraw/zinc/60/70/94/521607094.db2.gz LMVOBCDGVVUMAR-UHFFFAOYSA-N 1 0 467.589 4.110 50 0 JIAARO CCCn1c2ccccc2c2cnn(CC(=O)NCCC[N@H+](Cc3ccccc3)C(C)C)c(=O)c21 ZINC000008590989 521637510 /nfs/dbraw/zinc/63/75/10/521637510.db2.gz OWPSUIYJISEOKG-UHFFFAOYSA-N 1 0 473.621 4.178 50 0 JIAARO CC[NH+]1CCN(CC(=O)Nc2nc(-c3ccc(Cl)cc3)cc(-c3ccc(OC)cc3)n2)CC1 ZINC000021659397 521677043 /nfs/dbraw/zinc/67/70/43/521677043.db2.gz KMIOPSRLGZPFOO-UHFFFAOYSA-N 1 0 465.985 4.049 50 0 JIAARO CCC[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1)C[C@@H](O)CN1CCOCC1 ZINC000036304884 521679536 /nfs/dbraw/zinc/67/95/36/521679536.db2.gz FQWXLQHBCJMYJH-VWLOTQADSA-N 1 0 478.637 4.187 50 0 JIAARO C[NH+](C)[C@@H](CNC(=O)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccccc1 ZINC000021869843 522026855 /nfs/dbraw/zinc/02/68/55/522026855.db2.gz DKFWQPMXFLCQFB-QFIPXVFZSA-N 1 0 457.983 4.174 50 0 JIAARO COc1cc(NC(=O)C2(N(C[C@@H]3CCC[N@@H+]4CCCC[C@@H]34)C(C)=O)CCCC2)cc(OC)c1 ZINC000033435683 522647750 /nfs/dbraw/zinc/64/77/50/522647750.db2.gz XWUPNWHVGPCUMK-RDPSFJRHSA-N 1 0 457.615 4.068 50 0 JIAARO COC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC)CC(C)C ZINC000036305720 522787256 /nfs/dbraw/zinc/78/72/56/522787256.db2.gz BXVGOAQIJJZUHE-OAQYLSRUSA-N 1 0 453.583 4.353 50 0 JIAARO COCc1ccc(C(=O)N[C@H](CC(C)C)c2nnc3n2CC[N@@H+](Cc2ccc(C)c(C)c2)CC3)o1 ZINC000014995961 522964718 /nfs/dbraw/zinc/96/47/18/522964718.db2.gz AHTGVZUYDOLAGE-HSZRJFAPSA-N 1 0 479.625 4.210 50 0 JIAARO COc1ccc(-c2nn(-c3ccccc3C)cc2C[N@@H+]2CCC[C@H](CNC(C)=O)C2)cc1F ZINC000012453368 523245320 /nfs/dbraw/zinc/24/53/20/523245320.db2.gz ACDCAWIJMBCQPC-HXUWFJFHSA-N 1 0 450.558 4.344 50 0 JIAARO COCCCN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CC[NH+]([C@@H](C)CSC)CC2 ZINC000014740818 523288362 /nfs/dbraw/zinc/28/83/62/523288362.db2.gz IJNBIGCZNMEVHT-FQEVSTJZSA-N 1 0 469.651 4.227 50 0 JIAARO CN1C(=O)N(Cc2cccnc2)C(=O)C12CC[NH+](Cc1ccc3c(c1)Cc1ccccc1-3)CC2 ZINC000014749396 523716889 /nfs/dbraw/zinc/71/68/89/523716889.db2.gz SMDSSNIDUPTDAO-UHFFFAOYSA-N 1 0 452.558 4.082 50 0 JIAARO COCC[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1)C[C@@H](O)C(C)C ZINC000036305992 523734625 /nfs/dbraw/zinc/73/46/25/523734625.db2.gz GIWLBYMNTNSPIM-XMMPIXPASA-N 1 0 453.583 4.353 50 0 JIAARO COCC[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)C[C@H](O)COC(C)C ZINC000036307420 523735029 /nfs/dbraw/zinc/73/50/29/523735029.db2.gz XGUSMNXVMAGJAE-QFIPXVFZSA-N 1 0 471.573 4.253 50 0 JIAARO COc1ccc(C(=O)N[C@H](c2nnc3n2CC[N@@H+](Cc2ccc(C)c(C)c2)CC3)C(C)C)cc1 ZINC000014887123 523736429 /nfs/dbraw/zinc/73/64/29/523736429.db2.gz OPYZIHFSCOBSMT-VWLOTQADSA-N 1 0 461.610 4.089 50 0 JIAARO CC[C@H](C(=O)NCCCN1CC[NH+](CCCNC(=O)[C@@H](CC)c2ccccc2)CC1)c1ccccc1 ZINC000022751115 523773479 /nfs/dbraw/zinc/77/34/79/523773479.db2.gz MUXHSGCCCVGNQG-NSOVKSMOSA-N 1 0 492.708 4.004 50 0 JIAARO C[NH+]1CCN(CCNC(=O)c2ccc(Oc3nccnc3Sc3ccc(Cl)cc3)cc2)CC1 ZINC000033139918 523903217 /nfs/dbraw/zinc/90/32/17/523903217.db2.gz DULHVIFFRCQTGS-UHFFFAOYSA-N 1 0 484.025 4.051 50 0 JIAARO Cc1ccc(C)c(OCc2nnc(S[C@H](C)C(=O)N[C@@H]3CC[N@H+](Cc4ccccc4)C3)o2)c1 ZINC000048361869 524183571 /nfs/dbraw/zinc/18/35/71/524183571.db2.gz QFPVRUHNAQOFGW-TZIWHRDSSA-N 1 0 466.607 4.137 50 0 JIAARO C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000008772308 524275551 /nfs/dbraw/zinc/27/55/51/524275551.db2.gz YGLKOPHOIGYKLC-FGZHOGPDSA-N 1 0 463.622 4.249 50 0 JIAARO COc1ccccc1CCNC(=O)Cc1ccc(N2CCC([NH2+]C3Cc4ccccc4C3)CC2)cc1 ZINC000012247254 524413163 /nfs/dbraw/zinc/41/31/63/524413163.db2.gz YZHIOYMIDLXYFK-UHFFFAOYSA-N 1 0 483.656 4.322 50 0 JIAARO Cc1cccc(OCc2nnc(C(=O)Nc3ccc(C(=O)NCC[N@H+]4CCCC[C@@H]4C)cc3)s2)c1 ZINC000033031862 524767823 /nfs/dbraw/zinc/76/78/23/524767823.db2.gz MLXOZLGTULKKHA-IBGZPJMESA-N 1 0 493.633 4.282 50 0 JIAARO Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)NC[C@H](c2ccccc2)[NH+]2CCCC2)cc1 ZINC000016259297 525271240 /nfs/dbraw/zinc/27/12/40/525271240.db2.gz ZUSUPGFNKOGEPN-RUZDIDTESA-N 1 0 463.603 4.363 50 0 JIAARO COc1ccc([C@H](CNC(=O)COC(=O)c2c(C)onc2-c2ccccc2)[NH+]2CCCCC2)cc1 ZINC000014246960 525356572 /nfs/dbraw/zinc/35/65/72/525356572.db2.gz DBOMMYLSMOWMPL-QHCPKHFHSA-N 1 0 477.561 4.159 50 0 JIAARO Cc1ccc(OCc2nnc(C(=O)Nc3cccc(C(=O)NCC[NH+]4CCCCCC4)c3)s2)cc1 ZINC000033027871 525449385 /nfs/dbraw/zinc/44/93/85/525449385.db2.gz WUCCJHYPCNBMIH-UHFFFAOYSA-N 1 0 493.633 4.284 50 0 JIAARO Cc1ccc(-c2cc3c4nnc(CCC(=O)N5CC[NH+](C6CCCCC6)CC5)n4ccn3n2)cc1C ZINC000033262356 525740827 /nfs/dbraw/zinc/74/08/27/525740827.db2.gz FUEXAWQQPHLZCL-UHFFFAOYSA-N 1 0 485.636 4.070 50 0 JIAARO C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1cc(Cl)ccc1N1CC[NH+](C)CC1 ZINC000012522260 525926068 /nfs/dbraw/zinc/92/60/68/525926068.db2.gz UUIYWPIRVFKBBM-AWEZNQCLSA-N 1 0 452.780 4.260 50 0 JIAARO COc1cccc(C[NH+]2CCC3(CC2)C(=O)N(Cc2ccccn2)C(=O)N3Cc2ccccc2)c1 ZINC000014744316 525934754 /nfs/dbraw/zinc/93/47/54/525934754.db2.gz LXTTTWPJLUDTQI-UHFFFAOYSA-N 1 0 470.573 4.089 50 0 JIAARO O=C(C1CCN(c2nc(-c3ccc(Cl)cc3)no2)CC1)N1CCC([NH+]2CCCCC2)CC1 ZINC000021714270 526306885 /nfs/dbraw/zinc/30/68/85/526306885.db2.gz JRIPWEDSXQMCRN-UHFFFAOYSA-N 1 0 458.006 4.083 50 0 JIAARO O=C(CCCn1c(=O)c2cccn2c2ccc(F)cc21)NCC[NH+]1CCC(Cc2ccccc2)CC1 ZINC000033031798 526469637 /nfs/dbraw/zinc/46/96/37/526469637.db2.gz VSWMEZAFHNSGQE-UHFFFAOYSA-N 1 0 488.607 4.244 50 0 JIAARO Cc1nc(C(=O)NC[C@@H]2CCC3(CC[NH+](Cc4cccn4-c4ccc(Cl)cn4)CC3)O2)cs1 ZINC000014879563 526649096 /nfs/dbraw/zinc/64/90/96/526649096.db2.gz YYLOATQXFRXMNT-FQEVSTJZSA-N 1 0 486.041 4.234 50 0 JIAARO O=C(c1ccc(C[S@](=O)c2ccc(Br)cc2)o1)N1CCC([NH+]2CCCCC2)CC1 ZINC000020514751 526671630 /nfs/dbraw/zinc/67/16/30/526671630.db2.gz CIYJHRQVKFIISD-GDLZYMKVSA-N 1 0 479.440 4.440 50 0 JIAARO O=C1Nc2ccccc2C2=N[C@@H](CN3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)CN21 ZINC000020219134 527090819 /nfs/dbraw/zinc/09/08/19/527090819.db2.gz ZJORPVNIQYHQMS-QHCPKHFHSA-N 1 0 451.574 4.070 50 0 JIAARO O=C1c2ccccc2C(=O)N1CCCCN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000020443359 527130069 /nfs/dbraw/zinc/13/00/69/527130069.db2.gz OBIIIJJDTMSOQS-UHFFFAOYSA-N 1 0 453.586 4.470 50 0 JIAARO O=C(Cn1c(=O)nc(-c2ccccc2)c2cc(Cl)ccc21)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000033048926 527354109 /nfs/dbraw/zinc/35/41/09/527354109.db2.gz XBVXXGMTXCIVNI-UHFFFAOYSA-N 1 0 487.003 4.498 50 0 JIAARO O=C(Cn1cc(NC(=O)c2ccccc2F)cn1)N1CCC[C@]2(CCC[N@H+](Cc3ccccc3)C2)C1 ZINC000014952220 527368270 /nfs/dbraw/zinc/36/82/70/527368270.db2.gz WVELHMKUCMGRLM-NDEPHWFRSA-N 1 0 489.595 4.179 50 0 JIAARO Nc1c2c(nn1-c1ccc(F)cc1)nc(NCC[NH+]1CCCC1)nc2-c1cccc(Cl)c1 ZINC000037359049 527437037 /nfs/dbraw/zinc/43/70/37/527437037.db2.gz VDLNFAPFYGUFAF-UHFFFAOYSA-N 1 0 451.937 4.365 50 0 JIAARO O=c1c2c3c(sc2ncn1Cc1ccccn1)C[C@@H]([NH2+]CC1C2CC4CC(C2)CC1C4)CC3 ZINC000012246751 527459899 /nfs/dbraw/zinc/45/98/99/527459899.db2.gz BRJZOTGGWACFMD-BEUFSINWSA-N 1 0 460.647 4.421 50 0 JIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)C1CCN(c2nc3cc(Cl)ccc3[nH]2)CC1 ZINC000033071160 527530236 /nfs/dbraw/zinc/53/02/36/527530236.db2.gz ARIJJTYGMZZOJA-UHFFFAOYSA-N 1 0 452.002 4.214 50 0 JIAARO O=C(NCCC[NH+]1CCC(Cc2ccccc2)CC1)C1CCN(c2nc3ccccc3[nH]2)CC1 ZINC000033071022 527660095 /nfs/dbraw/zinc/66/00/95/527660095.db2.gz ICHFTHAKSTVXKF-UHFFFAOYSA-N 1 0 459.638 4.240 50 0 JIAARO O=C(NCCC[NH+]1CCN(c2ccc(F)cc2)CC1)c1cc2c(s1)-c1ccccc1OC2 ZINC000008604419 527667257 /nfs/dbraw/zinc/66/72/57/527667257.db2.gz FEYULAKGDCUMBJ-UHFFFAOYSA-N 1 0 451.567 4.389 50 0 JIAARO CCOC(=O)c1c2cc(OS(=O)(=O)c3ccc(C)cc3)ccc2n(C)c1C[NH+](CC)CC ZINC000002017689 554008825 /nfs/dbraw/zinc/00/88/25/554008825.db2.gz HUTXXDVAYFBUGI-UHFFFAOYSA-N 1 0 458.580 4.273 50 0 JIAARO CC[NH+](CC)CCNC(=O)/C(=C/c1cn(C)c2ccccc12)NC(=O)c1ccccc1Cl ZINC000002253147 554116676 /nfs/dbraw/zinc/11/66/76/554116676.db2.gz ISEYSKDRJDHKAI-JWGURIENSA-N 1 0 452.986 4.061 50 0 JIAARO CC[NH+](CC)CCCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1ccc(OC)c(OC)c1 ZINC000002410434 554191701 /nfs/dbraw/zinc/19/17/01/554191701.db2.gz SZYMLMMGLFHUDR-HSZRJFAPSA-N 1 0 450.535 4.087 50 0 JIAARO CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CC[NH+](CC)CC)cc1OC ZINC000002449054 554216119 /nfs/dbraw/zinc/21/61/19/554216119.db2.gz KAPKAFXUUUKBNB-HSZRJFAPSA-N 1 0 450.535 4.087 50 0 JIAARO CCC[NH+](CCC)CCNC(=O)[C@H]1CC(=O)N(c2ccc(OC)cc2)[C@H]1c1ccc(OC)cc1 ZINC000004800157 554481906 /nfs/dbraw/zinc/48/19/06/554481906.db2.gz FJZROMHESKRYIG-AHWVRZQESA-N 1 0 467.610 4.036 50 0 JIAARO C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=N/c3ccccc3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 ZINC000008740157 554642054 /nfs/dbraw/zinc/64/20/54/554642054.db2.gz MYEIVFFUHBZPEL-SIQPSBIZSA-N 1 0 479.617 4.102 50 0 biogenic JIAARO C[C@H]1CCC[C@H](C)N1C(=O)COc1ccc(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000008772307 554672065 /nfs/dbraw/zinc/67/20/65/554672065.db2.gz YGLKOPHOIGYKLC-VXKWHMMOSA-N 1 0 463.622 4.249 50 0 JIAARO CC1(C)CC(NC(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@H]3c4ccccc4C(=O)N32)CC(C)(C)[NH2+]1 ZINC000008790176 554683272 /nfs/dbraw/zinc/68/32/72/554683272.db2.gz WYWNIVVOBLWGKZ-LADGPHEKSA-N 1 0 456.590 4.063 50 0 biogenic JIAARO C[NH+](C)CCNC(=O)c1ccc(CSc2nc3ccncc3n2Cc2cccc(F)c2)cc1 ZINC000008913347 554805160 /nfs/dbraw/zinc/80/51/60/554805160.db2.gz DYYLJPFPZMYNNJ-UHFFFAOYSA-N 1 0 463.582 4.202 50 0 JIAARO CC(=O)N1CCC(N(CCC[NH+]2CCC(C)CC2)C(=O)Nc2ccc(Br)cc2)CC1 ZINC000009151181 554937371 /nfs/dbraw/zinc/93/73/71/554937371.db2.gz FSHYCBKWLBVGLM-UHFFFAOYSA-N 1 0 479.463 4.416 50 0 JIAARO CC(=O)N1CCC(N(CCC[NH+]2CCC(C)CC2)C(=O)Nc2ccccc2Br)CC1 ZINC000009151178 554937427 /nfs/dbraw/zinc/93/74/27/554937427.db2.gz GDJPATBJDDKBKZ-UHFFFAOYSA-N 1 0 479.463 4.416 50 0 JIAARO COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CC[NH+]1CCN(c2cc(Cl)ccc2C)CC1 ZINC000009193074 554966397 /nfs/dbraw/zinc/96/63/97/554966397.db2.gz PZYBJVUWNJTFBG-UHFFFAOYSA-N 1 0 484.984 4.076 50 0 JIAARO C[C@@H](O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccccc3C[NH+]3CCCC3)cc2)cc1 ZINC000009220106 554988957 /nfs/dbraw/zinc/98/89/57/554988957.db2.gz GHOJQOHTNAFVOD-HXUWFJFHSA-N 1 0 493.629 4.067 50 0 JIAARO CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CC[NH2+]C(c2ccccc2)c2ccccc2)c1 ZINC000009257512 555033780 /nfs/dbraw/zinc/03/37/80/555033780.db2.gz PUAKTAQNYSOYNP-UHFFFAOYSA-N 1 0 472.010 4.298 50 0 JIAARO COc1cccc(OC)c1C(=O)Nc1c2ccccc2oc1C(=O)N(CC[NH+](C)C)Cc1ccco1 ZINC000009265395 555041318 /nfs/dbraw/zinc/04/13/18/555041318.db2.gz MFOWQDBHSJSJPO-UHFFFAOYSA-N 1 0 491.544 4.499 50 0 JIAARO C[NH+](C)CCN(Cc1ccco1)C(=O)c1oc2ccccc2c1NC(=O)COc1ccccc1 ZINC000009265485 555041338 /nfs/dbraw/zinc/04/13/38/555041338.db2.gz VQGWQQYSVVGMPB-UHFFFAOYSA-N 1 0 461.518 4.247 50 0 JIAARO C[NH+]1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3ccc4c(c3)OCO4)=NN12 ZINC000009270466 555044472 /nfs/dbraw/zinc/04/44/72/555044472.db2.gz CTVYBNKIXGJGPS-GOSISDBHSA-N 1 0 456.340 4.143 50 0 JIAARO COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CC[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000009353417 555117912 /nfs/dbraw/zinc/11/79/12/555117912.db2.gz VVPJJEPMRKHHGD-UHFFFAOYSA-N 1 0 488.510 4.433 50 0 JIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)C1CCN(C(=O)N2CCOc3ccc(Cl)cc32)CC1 ZINC000009405798 555165139 /nfs/dbraw/zinc/16/51/39/555165139.db2.gz DPFFYHWZZKIEBP-UHFFFAOYSA-N 1 0 497.039 4.152 50 0 JIAARO COc1ccc(-n2cc(C(=O)NCCC[N@@H+]3CCc4ccccc4C3)c3ccccc3c2=O)cc1 ZINC000009433738 555204049 /nfs/dbraw/zinc/20/40/49/555204049.db2.gz BQICSWLTDJZWLE-UHFFFAOYSA-N 1 0 467.569 4.178 50 0 JIAARO CCc1nc2ccc(C(=O)NCCC[NH+]3CCN(c4cc(C)ccc4C)CC3)cc2nc1CC ZINC000009529801 555324199 /nfs/dbraw/zinc/32/41/99/555324199.db2.gz AAXSHOQLDJUXPR-UHFFFAOYSA-N 1 0 459.638 4.314 50 0 JIAARO CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC[C@H](c3ccco3)[NH+]3CCCC3)c2)cc1 ZINC000009640755 555350995 /nfs/dbraw/zinc/35/09/95/555350995.db2.gz CIWXORPJEXSUTQ-HSZRJFAPSA-N 1 0 483.590 4.046 50 0 JIAARO CCOc1cc2c(cc1OCC)[C@H]1[C@@H](C(=O)NCCC[NH+](CC)CC)c3ccccc3C(=O)N1CC2 ZINC000009560478 555357064 /nfs/dbraw/zinc/35/70/64/555357064.db2.gz DBVVPXXCCULVDF-SVBPBHIXSA-N 1 0 493.648 4.169 50 0 JIAARO Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCc2ccccc2C[NH+]2CCCC2)cc1 ZINC000009672376 555394556 /nfs/dbraw/zinc/39/45/56/555394556.db2.gz RUWGWPIHTLXVLL-UHFFFAOYSA-N 1 0 463.603 4.322 50 0 JIAARO Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC[C@@H](c3ccccc3)[NH+]3CCCC3)cc2)cc1 ZINC000009593355 555408416 /nfs/dbraw/zinc/40/84/16/555408416.db2.gz NEQHWXHMNRCMJK-SANMLTNESA-N 1 0 477.630 4.387 50 0 JIAARO Cc1cc(=O)c(C(=O)NCc2ccccc2C[NH+]2CCCC2)nn1-c1cccc(C(F)(F)F)c1 ZINC000009712251 555435999 /nfs/dbraw/zinc/43/59/99/555435999.db2.gz VCZXRFIBRHLGLG-UHFFFAOYSA-N 1 0 470.495 4.086 50 0 JIAARO COc1ccc(-c2cc3nc(C)c(CCC(=O)NC[C@H]4CC[N@H+](CC(C)C)C4)c(C)n3n2)c(OC)c1 ZINC000009610132 555439610 /nfs/dbraw/zinc/43/96/10/555439610.db2.gz AXVGSCYOVVBYDN-OAQYLSRUSA-N 1 0 493.652 4.057 50 0 JIAARO O=C(NCC1CC[NH+](Cc2ccccc2F)CC1)c1ccc(NC(=O)C2=CSCCO2)cc1 ZINC000009738357 555469808 /nfs/dbraw/zinc/46/98/08/555469808.db2.gz UIHFOPBBYVFKPK-UHFFFAOYSA-N 1 0 469.582 4.011 50 0 JIAARO O=C(NCc1ccccc1C[NH+]1CCCC1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000009739073 555470670 /nfs/dbraw/zinc/47/06/70/555470670.db2.gz XSNBCTGZKODIPA-UHFFFAOYSA-N 1 0 491.657 4.153 50 0 JIAARO CC[NH+](CC)CCCn1c2c(c(SCC(=O)Nc3ccc(C)c(Cl)c3)nc1=O)CCC2 ZINC000009745966 555477760 /nfs/dbraw/zinc/47/77/60/555477760.db2.gz ANHKPDQXPVXGII-UHFFFAOYSA-N 1 0 463.047 4.157 50 0 JIAARO COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)OC[C@H]2CCC[N@@H+]3CCCC[C@@H]23)cc1OC ZINC000013572469 555511244 /nfs/dbraw/zinc/51/12/44/555511244.db2.gz IYIOPCNBPWTIBE-XGRGSHCPSA-N 1 0 478.589 4.282 50 0 JIAARO Nc1nc(CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)nc(N2CCCc3ccccc32)n1 ZINC000019891133 555530129 /nfs/dbraw/zinc/53/01/29/555530129.db2.gz PEEIDFJVIQYSAX-UHFFFAOYSA-N 1 0 491.643 4.445 50 0 JIAARO CCOC(=O)c1ccc(N2C(=O)C3=C(C(c4ccc(Cl)cc4)=[NH+]CCN3)[C@@H]2c2ccccn2)cc1 ZINC000019932055 555549350 /nfs/dbraw/zinc/54/93/50/555549350.db2.gz BEPWUOYQNCUCDR-VWLOTQADSA-N 1 0 486.959 4.346 50 0 JIAARO CC(C)c1ccccc1OCCOC[C@H](O)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000019938648 555556833 /nfs/dbraw/zinc/55/68/33/555556833.db2.gz NJVQGFPZFVBRAB-JOCHJYFZSA-N 1 0 466.544 4.407 50 0 JIAARO COc1ccccc1N1CC[NH+](CCCNC(=O)c2cc3c(s2)-c2ccccc2OC3)CC1 ZINC000009857759 555558967 /nfs/dbraw/zinc/55/89/67/555558967.db2.gz MXYDXOCUKAFPCX-UHFFFAOYSA-N 1 0 463.603 4.258 50 0 JIAARO COc1ccc([C@@H](CNC(=O)c2cccnc2SCc2cc(C)on2)[NH+]2CCCC2)cc1 ZINC000014067085 555676010 /nfs/dbraw/zinc/67/60/10/555676010.db2.gz RYXPJBGRBDCDBJ-JOCHJYFZSA-N 1 0 452.580 4.246 50 0 JIAARO COc1ccc2cc3cc(C(=O)NCCN4CC[NH+](Cc5ccccc5)CC4)sc3nc2c1 ZINC000020178781 555684030 /nfs/dbraw/zinc/68/40/30/555684030.db2.gz QCIWEPCLERMKID-UHFFFAOYSA-N 1 0 460.603 4.006 50 0 JIAARO C[NH+](C)CCNC(=O)c1ccc(/C=C2\Oc3ccccc3N(Cc3ccccc3F)C2=O)cc1 ZINC000020179225 555684706 /nfs/dbraw/zinc/68/47/06/555684706.db2.gz RZTVKCONMAAKOS-UQQQWYQISA-N 1 0 459.521 4.084 50 0 JIAARO Nc1c(-c2ccsc2)cnc2nc(N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)nn21 ZINC000020218495 555712359 /nfs/dbraw/zinc/71/23/59/555712359.db2.gz RAMXAHALTMFGQP-UHFFFAOYSA-N 1 0 467.602 4.347 50 0 JIAARO Nc1c(-c2ccccc2)cnc2nc(N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)nn21 ZINC000020218494 555712453 /nfs/dbraw/zinc/71/24/53/555712453.db2.gz UHRPTWYJFTWOQX-UHFFFAOYSA-N 1 0 461.573 4.285 50 0 JIAARO COc1ccc(-c2nn(C)c3sc(C(=O)NCCC[NH+]4CCC(C)CC4)cc23)cc1OC ZINC000020233665 555724618 /nfs/dbraw/zinc/72/46/18/555724618.db2.gz SJOUSCMUKPGNOM-UHFFFAOYSA-N 1 0 456.612 4.171 50 0 JIAARO CC[C@@H](C)[N@H+](CCNC(=O)CS(=O)(=O)Cc1nc(-c2ccc(C)cc2)oc1C)C1CCCCC1 ZINC000020241883 555737717 /nfs/dbraw/zinc/73/77/17/555737717.db2.gz ZRGGZJNSVZTRLT-HXUWFJFHSA-N 1 0 489.682 4.423 50 0 JIAARO O=C(NCC[NH+]1CCC(Cc2ccccc2)CC1)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O ZINC000020531100 555798445 /nfs/dbraw/zinc/79/84/45/555798445.db2.gz GMGXBCVWNFBRSX-MUUNZHRXSA-N 1 0 467.613 4.455 50 0 JIAARO Cc1c2c(nn1-c1ccccc1)c(N1CCC(C(=O)NCCC[N@H+]3CCCC[C@@H]3C)CC1)nnc2C ZINC000020564173 555816986 /nfs/dbraw/zinc/81/69/86/555816986.db2.gz WCVJAKCUMCUTIL-FQEVSTJZSA-N 1 0 489.668 4.029 50 0 JIAARO CC[C@@]1(C2CC[NH+](Cc3ccc4ncccc4c3)CC2)NC(=O)N(CCc2scnc2C)C1=O ZINC000011787110 555820868 /nfs/dbraw/zinc/82/08/68/555820868.db2.gz ZLYQREOAYPVLBQ-SANMLTNESA-N 1 0 477.634 4.155 50 0 JIAARO O=C1N(Cc2cccnc2)C(=O)C2(CC[NH+](Cc3ccc4c(c3)CCO4)CC2)N1CCc1ccccc1 ZINC000014534219 555822957 /nfs/dbraw/zinc/82/29/57/555822957.db2.gz CMGCTSHAZGYYTN-UHFFFAOYSA-N 1 0 496.611 4.058 50 0 JIAARO CC(C)n1cc(C(=O)N2CCc3c(cc(-c4cccc(F)c4)c(=O)n3CC[NH+]3CCCCC3)C2)cn1 ZINC000014535832 555824650 /nfs/dbraw/zinc/82/46/50/555824650.db2.gz YHBDMFBGQNERHI-UHFFFAOYSA-N 1 0 491.611 4.116 50 0 JIAARO CN(Cc1ccccc1)C(=O)c1nn(C)c2c1C[C@H]([NH2+]Cc1cccc(OC(F)(F)F)c1)CC2 ZINC000014536933 555826531 /nfs/dbraw/zinc/82/65/31/555826531.db2.gz OUCXBAZYSRWPHL-LJQANCHMSA-N 1 0 472.511 4.238 50 0 JIAARO CN(C)C(=O)c1nn(Cc2ccccc2)c2c1C[C@H]([NH2+]Cc1nc(-c3ccccc3)cs1)CC2 ZINC000014540872 555830981 /nfs/dbraw/zinc/83/09/81/555830981.db2.gz GUQDSTJFCSUTSD-OAQYLSRUSA-N 1 0 471.630 4.404 50 0 JIAARO O=C(Nc1ccc(F)cc1)[C@@H]1C[C@H](C(=O)NCCc2ccccc2)C[N@H+](CCc2ccccc2)C1 ZINC000014542441 555833404 /nfs/dbraw/zinc/83/34/04/555833404.db2.gz FTVQLZJCFOTYNF-LOSJGSFVSA-N 1 0 473.592 4.304 50 0 JIAARO CCC(=O)Nc1cc2nc(Cc3ccccc3)n(C)c2c(C(=O)N(C)C[C@@H]2CCC[N@@H+](CC)C2)c1 ZINC000011911709 555859601 /nfs/dbraw/zinc/85/96/01/555859601.db2.gz BCNPCGPJXDXTON-NRFANRHFSA-N 1 0 475.637 4.317 50 0 JIAARO O=C(NCC1(c2ccccc2)CCOCC1)[C@H]1CC12CC[NH+](Cc1cccn1-c1ccccn1)CC2 ZINC000015071010 555870486 /nfs/dbraw/zinc/87/04/86/555870486.db2.gz ITEYUVSKOSKFKH-AREMUKBSSA-N 1 0 484.644 4.339 50 0 JIAARO CCN(CC[NH+](CC)CC)C(=O)c1cnn(-c2nccc(-c3ccccc3OC)n2)c1-c1ccco1 ZINC000015071234 555870555 /nfs/dbraw/zinc/87/05/55/555870555.db2.gz UTVAJQHBMBKPJF-UHFFFAOYSA-N 1 0 488.592 4.402 50 0 JIAARO Cc1n[nH]c(C)c1CC[N@@H+](C)C1CCN(c2ccc(C(=O)NCc3ccccc3F)cc2)CC1 ZINC000011973044 555874534 /nfs/dbraw/zinc/87/45/34/555874534.db2.gz LXBPLIOFBHOFFN-UHFFFAOYSA-N 1 0 463.601 4.239 50 0 JIAARO C[C@H](NC(=O)CCc1ccccc1)c1nnc2n1CC[N@@H+](Cc1cc3ccccc3s1)CC2 ZINC000012035487 555888820 /nfs/dbraw/zinc/88/88/20/555888820.db2.gz UYNSSOVGRSIYEK-IBGZPJMESA-N 1 0 459.619 4.361 50 0 JIAARO O=C(N[C@@H]1CC[N@H+](Cc2ccccc2)C1)c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1 ZINC000015539182 555913876 /nfs/dbraw/zinc/91/38/76/555913876.db2.gz MHYOUKFFSVAUSC-JOCHJYFZSA-N 1 0 469.994 4.145 50 0 JIAARO O=C(Cc1ccc(N2CCC([NH2+][C@@H](CCn3ccnc3)c3ccccc3)CC2)cc1)N1CCCC1 ZINC000012151523 555924094 /nfs/dbraw/zinc/92/40/94/555924094.db2.gz WNCGVHBMRKKRHC-NDEPHWFRSA-N 1 0 471.649 4.438 50 0 JIAARO CCOC(=O)N1CCN(C(=O)c2ccc(N3CCC([NH2+]CCc4cccc(Cl)c4)CC3)cc2)CC1 ZINC000012152862 555927280 /nfs/dbraw/zinc/92/72/80/555927280.db2.gz NNHZEBZURRSOPI-UHFFFAOYSA-N 1 0 499.055 4.055 50 0 JIAARO COc1cccc(C[C@H](C2CC[NH+](Cc3cccc(OCCO)c3)CC2)N(C)C(=O)c2ccco2)c1 ZINC000012166920 555933452 /nfs/dbraw/zinc/93/34/52/555933452.db2.gz AAYJXRPXURAJKY-HHHXNRCGSA-N 1 0 492.616 4.255 50 0 JIAARO CC1CCC(NC(=O)[C@]2(C)Cn3c4ccoc4cc3C(=O)N2CC[NH+]2CCCCCC2)CC1 ZINC000015675411 555933671 /nfs/dbraw/zinc/93/36/71/555933671.db2.gz UNFDFGHECAPBFY-SALGDXJJSA-N 1 0 454.615 4.020 50 0 JIAARO COc1ccccc1CCNC(=O)Cc1ccc(N2CCC([NH2+]CCc3cccs3)CC2)cc1 ZINC000012242853 555945801 /nfs/dbraw/zinc/94/58/01/555945801.db2.gz MLIFJWXXVNCUBG-UHFFFAOYSA-N 1 0 477.674 4.459 50 0 JIAARO CC(C)[NH+]1CCC(N2CCN(Cc3ccc(OCc4ccccc4)cc3)C[C@@H]2CCO)CC1 ZINC000022926286 555977916 /nfs/dbraw/zinc/97/79/16/555977916.db2.gz CUIGPDREZZYHBA-MHZLTWQESA-N 1 0 451.655 4.007 50 0 JIAARO O=C(NCC1CC[NH+](Cc2ccccc2F)CC1)[C@@H]1Cc2ccccc2N1C(=O)c1ccccc1 ZINC000015774144 555992408 /nfs/dbraw/zinc/99/24/08/555992408.db2.gz NYSKUURIZPRWRX-MHZLTWQESA-N 1 0 471.576 4.426 50 0 JIAARO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)C[C@H](C)c2ccccc2)CC1 ZINC000012527030 555995362 /nfs/dbraw/zinc/99/53/62/555995362.db2.gz JXBLPJGBROKOIX-QFIPXVFZSA-N 1 0 498.693 4.135 50 0 JIAARO Cc1ccc(Cn2c(SCC(=O)N[C@H]3CC[N@H+](Cc4ccccc4)C3)nc3ccccc3c2=O)cc1 ZINC000023042817 556001750 /nfs/dbraw/zinc/00/17/50/556001750.db2.gz PRFBMDYIZHMQKF-DEOSSOPVSA-N 1 0 498.652 4.236 50 0 JIAARO COc1ccc(C)cc1NC(=O)[C@@H]([NH2+]CC1(N2CCOCC2)CCCCC1)c1ccccc1 ZINC000023249045 556034813 /nfs/dbraw/zinc/03/48/13/556034813.db2.gz ZQRGGRUEGNJWCL-VWLOTQADSA-N 1 0 451.611 4.308 50 0 JIAARO O=C(NCCCN1CCCC1=O)C1CC[NH+](Cc2cc3ccccc3n2Cc2ccc(F)cc2)CC1 ZINC000015865857 556042424 /nfs/dbraw/zinc/04/24/24/556042424.db2.gz HWAJXGCAFSTSTE-UHFFFAOYSA-N 1 0 490.623 4.169 50 0 JIAARO Cc1nnc(-c2cc(CCC(C)C)n(-c3cccc(C(=O)NCC[C@@H]4CCC[N@@H+]4C)c3)n2)o1 ZINC000023336008 556045510 /nfs/dbraw/zinc/04/55/10/556045510.db2.gz TWHOSDBGQWAGNA-FQEVSTJZSA-N 1 0 450.587 4.033 50 0 JIAARO COC(=O)CC[C@H]1C[N@H+](C/C=C/c2ccccc2)CC[C@H]1N1CCN(c2ccccc2OC)CC1 ZINC000023338516 556047646 /nfs/dbraw/zinc/04/76/46/556047646.db2.gz RDVLEGDGKRWUMH-PEWONRNSSA-N 1 0 477.649 4.174 50 0 JIAARO COc1ccc(NC(=O)CSc2ccccc2C(=O)NC[C@@H](c2ccccc2)[NH+](C)C)cc1OC ZINC000015918968 556066351 /nfs/dbraw/zinc/06/63/51/556066351.db2.gz GICJBZCSUSKIHY-QFIPXVFZSA-N 1 0 493.629 4.467 50 0 JIAARO COc1ccc(NC(=O)CSc2ccccc2C(=O)NC[C@H](c2ccccc2)[NH+](C)C)cc1OC ZINC000015918967 556066414 /nfs/dbraw/zinc/06/64/14/556066414.db2.gz GICJBZCSUSKIHY-JOCHJYFZSA-N 1 0 493.629 4.467 50 0 JIAARO CCOC(=O)N1CCC(NC(=O)[C@H]2CCC[N@H+](Cc3nc(-c4ccc(CC)cc4)oc3C)C2)CC1 ZINC000015937031 556075364 /nfs/dbraw/zinc/07/53/64/556075364.db2.gz NBVQTGYWYLPCDO-QFIPXVFZSA-N 1 0 482.625 4.162 50 0 JIAARO Cc1c2cnn(CC(=O)NCCC[NH+]3C[C@@H](C)C[C@H](C)C3)c(=O)c2c(C)n1Cc1ccc(Cl)cc1 ZINC000015941282 556076336 /nfs/dbraw/zinc/07/63/36/556076336.db2.gz ZBYXGERGTYKLET-OALUTQOASA-N 1 0 498.071 4.001 50 0 JIAARO O=C(NC[C@H](c1ccccc1)[NH+]1CCCC1)c1ccc2c(c1)[nH]c(=S)n(-c1ccc(F)cc1)c2=O ZINC000023739072 556086714 /nfs/dbraw/zinc/08/67/14/556086714.db2.gz RNGQCMJRHWYUHT-XMMPIXPASA-N 1 0 488.588 4.380 50 0 JIAARO Cc1ccc(C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(c4cc(C)ccc4NC3=O)[C@]23c2ccccc2NC3=O)cc1 ZINC000015959154 556090706 /nfs/dbraw/zinc/09/07/06/556090706.db2.gz PICJIFBNVOJSFY-ABCBPOOCSA-N 1 0 477.564 4.318 50 0 JIAARO Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000016000184 556104691 /nfs/dbraw/zinc/10/46/91/556104691.db2.gz ANFRBLULAUNXFI-QYUDBREXSA-N 1 0 489.881 4.098 50 0 JIAARO Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccccc2)[C@@]2(c3ccccc3NC2=O)[C@@H]2CCC[N@@H+]21 ZINC000016011846 556110608 /nfs/dbraw/zinc/11/06/08/556110608.db2.gz JOPUQPAPCXEEHS-NCZAXEGCSA-N 1 0 463.537 4.010 50 0 JIAARO COc1cccc([C@H](CNC(=O)[C@@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(C)C)[NH+]2CCCC2)c1 ZINC000012911891 556131024 /nfs/dbraw/zinc/13/10/24/556131024.db2.gz ABOWKYYOXOWFRL-LQBRVFCJSA-N 1 0 481.681 4.306 50 0 JIAARO Cc1cccc(N2CC[NH+](CCCNC(=O)c3ccc(C)c(NC(=O)c4ccco4)c3)CC2)c1 ZINC000024812999 556156250 /nfs/dbraw/zinc/15/62/50/556156250.db2.gz OGHUVHVEVNKTPL-UHFFFAOYSA-N 1 0 460.578 4.091 50 0 JIAARO CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC[C@H](c3ccccc3)[NH+]3CCCC3)cc2)cc1 ZINC000024926525 556164112 /nfs/dbraw/zinc/16/41/12/556164112.db2.gz HAZKOIQPBWGMEN-AREMUKBSSA-N 1 0 493.629 4.453 50 0 JIAARO C[N@H+](CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)[C@@H]1CCc2ccccc21 ZINC000024977100 556167117 /nfs/dbraw/zinc/16/71/17/556167117.db2.gz JQQANHMVGAWCJM-OAQYLSRUSA-N 1 0 462.015 4.072 50 0 JIAARO Cc1cc(O)c([C@H](c2ccccc2)[NH+]2CCN(c3ccccc3)CC2)c(=O)n1Cc1ccccn1 ZINC000016993753 556197950 /nfs/dbraw/zinc/19/79/50/556197950.db2.gz OMDQYLFFQBSYNW-NDEPHWFRSA-N 1 0 466.585 4.217 50 0 JIAARO CC[NH+](CC)[C@@H](CNC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2OC)cc1)c1ccccc1 ZINC000013042050 556248347 /nfs/dbraw/zinc/24/83/47/556248347.db2.gz CEGRCZCLDQDAEE-VWLOTQADSA-N 1 0 495.645 4.333 50 0 JIAARO CCOC(=O)C1CC[NH+]([C@H](c2ccc(OC)cc2)c2c(O)cc(C)n(Cc3ccccc3)c2=O)CC1 ZINC000017296931 556252149 /nfs/dbraw/zinc/25/21/49/556252149.db2.gz MKTMQZOWNQAOOD-HHHXNRCGSA-N 1 0 490.600 4.284 50 0 JIAARO CC[NH+](CC)Cc1ccccc1CNC(=O)[C@H](C)SCc1nc2sc(C)c(C)c2c(=O)[nH]1 ZINC000017642668 556263121 /nfs/dbraw/zinc/26/31/21/556263121.db2.gz JQYUORHZSPODTD-KRWDZBQOSA-N 1 0 472.680 4.381 50 0 JIAARO COc1ccc(C(NC(=O)C[N@@H+]2CCC[C@H](C(=O)Nc3ccccc3)C2)c2ccc(OC)cc2)cc1 ZINC000027572003 556298523 /nfs/dbraw/zinc/29/85/23/556298523.db2.gz OHXVACDXEUPRAS-QHCPKHFHSA-N 1 0 487.600 4.260 50 0 JIAARO COc1ccc([C@H](CNC(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)[NH+]2CCCCC2)cc1 ZINC000027667956 556304099 /nfs/dbraw/zinc/30/40/99/556304099.db2.gz OOZIKOUZKYVUTE-BTUURDQESA-N 1 0 467.654 4.061 50 0 JIAARO CCCc1ccc([C@@H]([NH2+]CC(=O)NCC(=O)Nc2ccccc2Br)C(C)C)cc1 ZINC000028731399 556340571 /nfs/dbraw/zinc/34/05/71/556340571.db2.gz MUQLVILZBMLYRX-QHCPKHFHSA-N 1 0 460.416 4.443 50 0 JIAARO O=C(/C=C/c1ccc(Cl)cc1)N1CCC2(C[C@H]2C(=O)N2CC[NH+](C3CCCCC3)CC2)CC1 ZINC000019739864 556363495 /nfs/dbraw/zinc/36/34/95/556363495.db2.gz SYVCVKAFXFWMBT-DDVUFSRBSA-N 1 0 470.057 4.459 50 0 JIAARO COc1ccccc1[C@@H](CNC(=O)c1cnn(-c2ccc(C(F)(F)F)cn2)c1C)[NH+]1CCCC1 ZINC000032902433 556529517 /nfs/dbraw/zinc/52/95/17/556529517.db2.gz HNKQFJYDWQCUFI-HXUWFJFHSA-N 1 0 473.499 4.170 50 0 JIAARO CC[NH+](CC)CCNC(=O)c1cccc(NC(=O)Cc2csc(COc3ccc(C)cc3)n2)c1 ZINC000032935106 556550220 /nfs/dbraw/zinc/55/02/20/556550220.db2.gz VEYYLCFRKCGBCV-UHFFFAOYSA-N 1 0 480.634 4.283 50 0 JIAARO CSCC[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)NC[C@H](c1cccs1)[NH+](C)C ZINC000032970890 563110028 /nfs/dbraw/zinc/11/00/28/563110028.db2.gz RBJXPZIEQISQNG-IAGOWNOFSA-N 1 0 474.479 4.326 50 0 JIAARO COc1cc(Cl)c(CN2CCOc3ccc(C[N@@H+]4CCCC[C@@H]4CO)cc3C2)cc1OC ZINC000055042674 563205930 /nfs/dbraw/zinc/20/59/30/563205930.db2.gz RYNRQPNECUOBDH-OAQYLSRUSA-N 1 0 461.002 4.099 50 0 JIAARO COc1cc(C(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4)CC3)cc2)cc(OC)c1OC ZINC000055437985 569591949 /nfs/dbraw/zinc/59/19/49/569591949.db2.gz XBOAHZJPXZZSNF-UHFFFAOYSA-N 1 0 461.562 4.287 50 0 JIAARO CCOc1cccc(C(=O)Nc2cc(C(=O)OC)ccc2N2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000057222878 569594725 /nfs/dbraw/zinc/59/47/25/569594725.db2.gz QLDUAIVKVVZOET-UHFFFAOYSA-N 1 0 473.573 4.446 50 0 JIAARO COC(=O)c1ccc(N2CC[NH+](Cc3ccccc3)CC2)c(NC(=O)/C=C/c2ccccc2)c1 ZINC000057222737 569594780 /nfs/dbraw/zinc/59/47/80/569594780.db2.gz XDVUEPZMDOGQLO-NTCAYCPXSA-N 1 0 455.558 4.447 50 0 JIAARO C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@H](C[NH+]4CCN(c5cccc(C(F)(F)F)c5)CC4)[C@H]3[C@H](O)[C@@]21C ZINC000061997534 569609866 /nfs/dbraw/zinc/60/98/66/569609866.db2.gz ACXRFOZINXTJCC-UOXXKCJCSA-N 1 0 478.555 4.112 50 0 biogenic JIAARO O=C(Nc1ccccc1N1CC[NH+](CCc2ccncc2)CC1)c1ccc(OC[C@@H]2CCCO2)cc1 ZINC000062630748 569613904 /nfs/dbraw/zinc/61/39/04/569613904.db2.gz PNMZGDWUAZPVQN-SANMLTNESA-N 1 0 486.616 4.256 50 0 JIAARO CN(C[C@@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1)C1CC[NH+](C)CC1 ZINC000062640173 569614085 /nfs/dbraw/zinc/61/40/85/569614085.db2.gz FAJRURZYDWZIAI-OAQYLSRUSA-N 1 0 489.991 4.404 50 0 JIAARO C[C@@H](Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1 ZINC000062734728 569614742 /nfs/dbraw/zinc/61/47/42/569614742.db2.gz FDEYNIAXJGVNOV-XMMPIXPASA-N 1 0 499.659 4.285 50 0 JIAARO Cc1ccc(C[NH+]2CCC(CNC(=O)[C@H]3CCCN(c4nc5ncccc5n5cccc45)C3)CC2)cc1 ZINC000033019093 569618458 /nfs/dbraw/zinc/61/84/58/569618458.db2.gz AJJLVWWHMARNQO-VWLOTQADSA-N 1 0 496.659 4.436 50 0 JIAARO Cc1cc2c(cc3n2C[C@](C)(C(=O)NC2CCCCC2)N(CCC[NH+]2CCCCC2)C3=O)o1 ZINC000033331896 569624492 /nfs/dbraw/zinc/62/44/92/569624492.db2.gz JPAMLMNRIGNONO-AREMUKBSSA-N 1 0 454.615 4.082 50 0 JIAARO CCn1c2c(C(=O)Nc3ccc(C(C)C)cc3)cnn2c(=O)c2c1CC[N@H+](Cc1ccccc1)C2 ZINC000064835866 569636503 /nfs/dbraw/zinc/63/65/03/569636503.db2.gz HQLMLXNOYIVOQK-UHFFFAOYSA-N 1 0 469.589 4.450 50 0 JIAARO CC(C)CC(=O)N1CCc2ccc(O[C@@H](C)C(=O)NCC[NH+]3CCCC3)cc2[C@H]1c1cccc(F)c1 ZINC000034686405 569645281 /nfs/dbraw/zinc/64/52/81/569645281.db2.gz MFUWMRPOYLRKBI-RBTNQOKQSA-N 1 0 495.639 4.325 50 0 JIAARO CC[C@H](Oc1ccc2c(c1)[C@H](c1ccc(F)cc1)N(C(=O)C1CCCC1)CC2)C(=O)NCC[NH+](C)C ZINC000034686444 569645309 /nfs/dbraw/zinc/64/53/09/569645309.db2.gz XQNSEQJYWDSLLU-SVBPBHIXSA-N 1 0 495.639 4.325 50 0 JIAARO COc1cccc(N2CC[NH+](C[C@H]3CN(C(=O)CC(C)C)C[C@H]3c3cccc(F)c3)CC2)c1 ZINC000034698425 569647768 /nfs/dbraw/zinc/64/77/68/569647768.db2.gz CGPNZHNLKMNKCC-NVQXNPDNSA-N 1 0 453.602 4.245 50 0 JIAARO COc1cccc(C[N@@H+]2CCN(c3nc4ccccc4c4nnc(-c5ccco5)n43)C[C@@H]2C)c1 ZINC000034707999 569650131 /nfs/dbraw/zinc/65/01/31/569650131.db2.gz CQLLLYDRKTWAQQ-SFHVURJKSA-N 1 0 454.534 4.257 50 0 JIAARO CC(C)(C)C(=O)N1CCCN(C(=O)CC[N@@H+]2CCc3sccc3[C@H]2c2ccccc2)CC1 ZINC000034830037 569663666 /nfs/dbraw/zinc/66/36/66/569663666.db2.gz MBKQOTNEMPQGAO-XMMPIXPASA-N 1 0 453.652 4.193 50 0 JIAARO CCc1nn(-c2ccc(F)cc2)c(N2CC[NH+](C(C)C)CC2)c1CN(CC(C)C)C(=O)C1CC1 ZINC000034835314 569664986 /nfs/dbraw/zinc/66/49/86/569664986.db2.gz MQRHHOQCHLHYJS-UHFFFAOYSA-N 1 0 469.649 4.499 50 0 JIAARO CCc1nn(-c2ccc(F)cc2)c(N2CC[NH+](C)CC2)c1CN(Cc1ccncc1)C(C)C ZINC000034836321 569665292 /nfs/dbraw/zinc/66/52/92/569665292.db2.gz ISUXRBGOWFTLBW-UHFFFAOYSA-N 1 0 450.606 4.131 50 0 JIAARO COc1ccc(NC(=O)[C@H]2C[C@H](Cc3ccccc3)[NH2+][C@]23C(=O)Nc2c3cc(C)cc2C)cc1 ZINC000035365935 569682768 /nfs/dbraw/zinc/68/27/68/569682768.db2.gz AHALAFDRAWUKBC-YBZFOXLFSA-N 1 0 455.558 4.319 50 0 biogenic JIAARO CC[NH+]1CCC2(CC1)N=C(SCC(=O)Nc1ccc(F)cc1F)C(c1ccc(F)cc1)=N2 ZINC000035372749 569683205 /nfs/dbraw/zinc/68/32/05/569683205.db2.gz MCTLLLJFXWDLEY-UHFFFAOYSA-N 1 0 460.525 4.489 50 0 JIAARO COc1ccc(NC(=O)CSC2=NC3(CC[NH+](C)CC3)N=C2c2ccc(Cl)cc2)c(OC)c1 ZINC000035372911 569683365 /nfs/dbraw/zinc/68/33/65/569683365.db2.gz UCEIUPRUUDHZDK-UHFFFAOYSA-N 1 0 487.025 4.352 50 0 JIAARO CC[NH+]1CCC2(CC1)N=C(SCC(=O)Nc1cc(OC)cc(OC)c1)C(c1ccccc1)=N2 ZINC000035372961 569683395 /nfs/dbraw/zinc/68/33/95/569683395.db2.gz UWZPMLXEGROVME-UHFFFAOYSA-N 1 0 466.607 4.089 50 0 JIAARO COc1ccc(OC)c(NC(=O)CSC2=NC3(CC[NH+](C)CC3)N=C2c2ccc(Cl)cc2)c1 ZINC000035372919 569683507 /nfs/dbraw/zinc/68/35/07/569683507.db2.gz VGXYFCKYHCIFAG-UHFFFAOYSA-N 1 0 487.025 4.352 50 0 JIAARO Cc1ccc(-c2ccc(N3CCC[C@@H](C(=O)NCCC[N@@H+](C)Cc4ccccc4)C3)nn2)cc1 ZINC000035398117 569688839 /nfs/dbraw/zinc/68/88/39/569688839.db2.gz NYFWWLFKZAJJKJ-RUZDIDTESA-N 1 0 457.622 4.307 50 0 JIAARO O=C(CC1CCN(C(=O)NC2CCCCC2)CC1)NCC[NH+]1CCC(Cc2ccccc2)CC1 ZINC000035399199 569689705 /nfs/dbraw/zinc/68/97/05/569689705.db2.gz GROGKTFXHSCMSQ-UHFFFAOYSA-N 1 0 468.686 4.202 50 0 JIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)C1CCN(c2cc(-c3ccc(F)cc3)ncn2)CC1 ZINC000035401106 569690780 /nfs/dbraw/zinc/69/07/80/569690780.db2.gz NGBGKWNLTGTBJU-UHFFFAOYSA-N 1 0 473.596 4.280 50 0 JIAARO COc1ccc(OC)c(NC(=O)[C@@H]2C[C@H](CCSC)[NH2+][C@]23C(=O)Nc2c3cc(Cl)cc2C)c1 ZINC000035808734 569712103 /nfs/dbraw/zinc/71/21/03/569712103.db2.gz UZAGMHTVNWVYRT-RGUAHJAXSA-N 1 0 490.025 4.183 50 0 JIAARO COc1ccc(NC(=O)[C@@H]2C[C@H](CC(C)C)[NH2+][C@]23C(=O)Nc2ccc(Br)cc23)cc1 ZINC000035828133 569712750 /nfs/dbraw/zinc/71/27/50/569712750.db2.gz CYFYLSKKHIEEQC-NVVBAYIOSA-N 1 0 472.383 4.268 50 0 JIAARO O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccc(C(=O)NC[C@@H]2CCC[N@@H+]3CCCC[C@H]23)cc1 ZINC000085876722 569715854 /nfs/dbraw/zinc/71/58/54/569715854.db2.gz YNRHXCRSERWEKG-VYIQKETKSA-N 1 0 461.562 4.062 50 0 biogenic JIAARO COc1ccc(NC(=O)[C@@H]2Cc3ccccc3N3CC[N@H+](CCOc4ccccc4)C[C@H]23)cc1OC ZINC000035870110 569718113 /nfs/dbraw/zinc/71/81/13/569718113.db2.gz GNQYFLBKTXAFGZ-AOYPEHQESA-N 1 0 487.600 4.084 50 0 JIAARO COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(Cl)cc3)C[C@@H]1[C@@H](C(=O)NCCC(C)C)C2 ZINC000035911140 569726400 /nfs/dbraw/zinc/72/64/00/569726400.db2.gz IJDNGSDGRNZCKZ-UKILVPOCSA-N 1 0 456.030 4.374 50 0 JIAARO C[C@@H]1[NH2+][C@@]2(c3ccccc3N(Cc3ccc(F)cc3)C2=O)[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]21 ZINC000100164785 569754338 /nfs/dbraw/zinc/75/43/38/569754338.db2.gz QRTCHJIMWRYDOL-HLFSLLAWSA-N 1 0 489.934 4.019 50 0 JIAARO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)[C@@H](C1CCCC1)N1CCN(C(=O)c2ccc(Cl)cc2)CC1 ZINC000036256930 569758826 /nfs/dbraw/zinc/75/88/26/569758826.db2.gz CIVHMCANLIANCG-PXDATVDWSA-N 1 0 489.104 4.037 50 0 JIAARO Cc1nc(-c2ccccc2)nc(N2CC[NH+](C[C@@H](O)COCC(C)C)CC2)c1Cc1ccccc1 ZINC000036340457 569763986 /nfs/dbraw/zinc/76/39/86/569763986.db2.gz KJXALXQHGQOCGI-AREMUKBSSA-N 1 0 474.649 4.198 50 0 JIAARO CCCCOC[C@@H](O)C[NH+]1CCN(c2nc(-c3ccccc3)nc(C)c2Cc2ccccc2)CC1 ZINC000036340472 569763996 /nfs/dbraw/zinc/76/39/96/569763996.db2.gz PORBRSXOWFJSMV-SANMLTNESA-N 1 0 474.649 4.342 50 0 JIAARO O=C(NCc1ccccc1C[NH+]1CCCC1)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 ZINC000036442658 569775941 /nfs/dbraw/zinc/77/59/41/569775941.db2.gz OHFSWHWIMZRTIL-UHFFFAOYSA-N 1 0 467.566 4.152 50 0 JIAARO CCOc1ccccc1C(=O)[C@@H]1[C@@H]2CCC[N@@H+]2[C@@]2(c3ccccc3NC2=O)[C@]12c1ccccc1NC2=O ZINC000039345483 569809363 /nfs/dbraw/zinc/80/93/63/569809363.db2.gz NXEUHYNOOZVOSO-ZNXVIZGJSA-N 1 0 493.563 4.100 50 0 JIAARO CCN(CC)C(=O)[C@H]1CCC[N@@H+](C2CCN(c3ccc(NC(=O)c4ccc(OC)cc4)cc3)CC2)C1 ZINC000039371999 569809460 /nfs/dbraw/zinc/80/94/60/569809460.db2.gz XQUHGECKWHICLT-QHCPKHFHSA-N 1 0 492.664 4.497 50 0 JIAARO CC[NH+]1CCN(c2ccc(NC(=O)c3cccc(S(=O)(=O)Nc4ccc(C)cc4)c3)c(C)c2)CC1 ZINC000039976136 569812756 /nfs/dbraw/zinc/81/27/56/569812756.db2.gz BOLUFPQRKHJKJX-UHFFFAOYSA-N 1 0 492.645 4.498 50 0 JIAARO CC(C)(C)[C@H](C[N@@H+]1CCc2ccccc2C1)NC(=O)C1CCN(C(=O)c2cccs2)CC1 ZINC000040142746 569817695 /nfs/dbraw/zinc/81/76/95/569817695.db2.gz YEYSFRPVYVFLHY-QHCPKHFHSA-N 1 0 453.652 4.190 50 0 JIAARO C[C@@H]1CCCCN1c1cc(C(F)(F)F)nc(SCc2ccc(C(=O)NCC[NH+](C)C)o2)n1 ZINC000040399989 569827186 /nfs/dbraw/zinc/82/71/86/569827186.db2.gz WRHNAKJEBBBBMJ-CQSZACIVSA-N 1 0 471.549 4.051 50 0 JIAARO CCC1=C(C(=O)OC)[C@H](c2cccc(C)c2)N2C(CC(=O)NCC[C@H]3CCC[N@@H+]3C)=CSC2=N1 ZINC000102940548 569829497 /nfs/dbraw/zinc/82/94/97/569829497.db2.gz GWKZRRORVZDWMP-DVECYGJZSA-N 1 0 482.650 4.124 50 0 JIAARO CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC[NH+]3CCCC3)N2[C@H]1c1cc(C)ccc1C ZINC000102941204 569829591 /nfs/dbraw/zinc/82/95/91/569829591.db2.gz XBVBMXXOBWTYAH-DEOSSOPVSA-N 1 0 482.650 4.044 50 0 JIAARO CCOC(=O)c1ccc(N2C(=O)c3ccccc3/C(=C/NC[C@H](c3ccccc3)[NH+](C)C)C2=O)cc1 ZINC000103004013 569831434 /nfs/dbraw/zinc/83/14/34/569831434.db2.gz QSXNYFKASJRZJW-UBWSJTQOSA-N 1 0 483.568 4.284 50 0 JIAARO Cc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=C3SC=C(CC(=O)N4CCC[N@H+](C)CC4)N32)cc1 ZINC000103230520 569833898 /nfs/dbraw/zinc/83/38/98/569833898.db2.gz PRVKVTDDRUXUCI-XMMPIXPASA-N 1 0 482.650 4.076 50 0 JIAARO O=C(NC[C@@H]1CCCO1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@H]12 ZINC000104919190 569847110 /nfs/dbraw/zinc/84/71/10/569847110.db2.gz JAHKQZFOCBYNFL-WPFOTENUSA-N 1 0 491.529 4.003 50 0 JIAARO COc1cccc(C[N@H+](C[C@H](O)COc2ccccc2C)C[C@H]2CC(c3ccccc3)=NO2)c1 ZINC000104983954 569848549 /nfs/dbraw/zinc/84/85/49/569848549.db2.gz KBPMFSWVNOWDOG-AZGAKELHSA-N 1 0 460.574 4.439 50 0 JIAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C[C@H](O)COC(C)C ZINC000105003816 569849466 /nfs/dbraw/zinc/84/94/66/569849466.db2.gz SUSOTSAFUJUOSS-XUZZJYLKSA-N 1 0 474.667 4.059 50 0 JIAARO Cc1ccc(OC[C@H]2c3ccsc3CCN2C(=O)C[N@H+](CC(C)C)C[C@@H](O)COC(C)C)cc1 ZINC000105004196 569849637 /nfs/dbraw/zinc/84/96/37/569849637.db2.gz JHTRXDIXZHKHOX-RDGATRHJSA-N 1 0 488.694 4.305 50 0 JIAARO C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(c5cccc(C(F)(F)F)c5)CC4)[C@H]3[C@H](O)[C@@]21C ZINC000053276027 569852404 /nfs/dbraw/zinc/85/24/04/569852404.db2.gz ACXRFOZINXTJCC-AVWDQLLDSA-N 1 0 478.555 4.112 50 0 biogenic JIAARO COc1ccc(C[N@H+](C[C@H](C)O)C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)C4=C[C@@H]32)cc1OC ZINC000105373464 569852929 /nfs/dbraw/zinc/85/29/29/569852929.db2.gz BEGSCXDXADKEKJ-JABKAWBMSA-N 1 0 457.611 4.201 50 0 biogenic JIAARO O=C(NCc1cccnc1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](C3CCCCC3)C[C@@H]12 ZINC000169678711 569869151 /nfs/dbraw/zinc/86/91/51/569869151.db2.gz RNSQOSWPTNFNNJ-UPVQGACJSA-N 1 0 472.555 4.412 50 0 JIAARO O=C(NCc1cccnc1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](C3CCCCC3)C[C@@H]12 ZINC000169678710 569869190 /nfs/dbraw/zinc/86/91/90/569869190.db2.gz RNSQOSWPTNFNNJ-VWNXMTODSA-N 1 0 472.555 4.412 50 0 JIAARO CC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)C[C@@H](O)COC(C)C ZINC000169680364 569870493 /nfs/dbraw/zinc/87/04/93/569870493.db2.gz SZMXNXCZQRPVEW-RCZVLFRGSA-N 1 0 488.694 4.484 50 0 JIAARO Cc1ccc(OC[C@@H]2c3ccsc3CCN2C(=O)C[N@@H+](C[C@@H](O)COC(C)C)C(C)C)cc1 ZINC000169681962 569870934 /nfs/dbraw/zinc/87/09/34/569870934.db2.gz LBKGXMYTMVBARQ-ZJSXRUAMSA-N 1 0 474.667 4.058 50 0 JIAARO COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(F)cc3)C[C@H]1[C@H](C(=O)NCCc1cccs1)C2 ZINC000230138133 570045967 /nfs/dbraw/zinc/04/59/67/570045967.db2.gz UBYONQYODIYKGW-RSXGOPAZSA-N 1 0 479.621 4.118 50 0 JIAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)[C@@H]1CCC(=O)N(c2ccc(C)cc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000240444264 570052881 /nfs/dbraw/zinc/05/28/81/570052881.db2.gz FXBOTGJZPGRWHN-NOTUOJBMSA-N 1 0 479.621 4.097 50 0 JIAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)[C@H]1CCC(=O)N(c2ccc(C)cc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000240444265 570052933 /nfs/dbraw/zinc/05/29/33/570052933.db2.gz FXBOTGJZPGRWHN-QSEAXJEQSA-N 1 0 479.621 4.097 50 0 JIAARO CC[NH+]1CCN(C[C@H](O)CN2CCn3c4ccc(C5CCCCC5)cc4c4c3[C@H]2CCC4)CC1 ZINC000245242266 570058734 /nfs/dbraw/zinc/05/87/34/570058734.db2.gz TWVJVHCTCLPIGE-RBJSKKJNSA-N 1 0 464.698 4.380 50 0 JIAARO COc1cccc(C[N@H+](C[C@@H](O)COc2ccccc2)C[C@H]2CC(c3ccc(F)cc3)=NO2)c1 ZINC000245281269 570062303 /nfs/dbraw/zinc/06/23/03/570062303.db2.gz WYVSJIRABXPAHG-ZEQKJWHPSA-N 1 0 464.537 4.269 50 0 JIAARO COc1cc(NC(=O)CN2CCC[C@@H]2[C@H]2CCC[N@@H+]2Cc2ccccc2)c(OC)cc1Cl ZINC000247830119 570069820 /nfs/dbraw/zinc/06/98/20/570069820.db2.gz HEAOYAYVMKWMSK-FGZHOGPDSA-N 1 0 458.002 4.425 50 0 JIAARO COc1ccc(OC)c(NC(=O)[C@@H]2C[C@@H](C(C)C)[NH2+][C@]23C(=O)Nc2c3cc(C)cc2Cl)c1 ZINC000248341993 570078124 /nfs/dbraw/zinc/07/81/24/570078124.db2.gz XDHHNXATEBSGJO-KEWLPNKHSA-N 1 0 457.958 4.086 50 0 JIAARO CCn1c(C[N@@H+]2CCC[C@H](C(=O)NCc3ccc(Br)cc3)C2)nc2ccccc21 ZINC000249682818 570078445 /nfs/dbraw/zinc/07/84/45/570078445.db2.gz COAJBTREZTZKON-SFHVURJKSA-N 1 0 455.400 4.347 50 0 JIAARO CCc1ccccc1N1CCN(C(=O)[C@@H]2CCC[N@@H+](Cc3nc4ccccc4n3CC)C2)CC1 ZINC000249694998 570078682 /nfs/dbraw/zinc/07/86/82/570078682.db2.gz QCQOBWFDRIIOGH-HSZRJFAPSA-N 1 0 459.638 4.179 50 0 JIAARO Cc1ccc(Cn2nc(C[NH2+]CCSc3nnnn3-c3ccccc3)c(-c3ccccc3)n2)cc1 ZINC000261492547 570170056 /nfs/dbraw/zinc/17/00/56/570170056.db2.gz HPXQJRFGHAJBLG-UHFFFAOYSA-N 1 0 482.617 4.159 50 0 JIAARO COc1cc2cc(C[NH2+][C@H]3CCOC(C)(C)C3)c(=O)n(Cc3ccc(C)cc3)c2cc1OC ZINC000299757925 570174385 /nfs/dbraw/zinc/17/43/85/570174385.db2.gz IKZLVARYOMQODR-QFIPXVFZSA-N 1 0 450.579 4.423 50 0 JIAARO C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000003217441 194241255 /nfs/dbraw/zinc/24/12/55/194241255.db2.gz GNBPJUMNYBCRDY-OAQYLSRUSA-N 1 0 489.641 4.221 50 0 JIAARO CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NC[C@H](c2cccs2)[NH+](C)C)c1 ZINC000003357348 194298406 /nfs/dbraw/zinc/29/84/06/194298406.db2.gz BTPGLYFQWDORBJ-HXUWFJFHSA-N 1 0 478.039 4.259 50 0 JIAARO CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(CC)cc2)sc2c1CC(C)(C)[NH2+]C2(C)C ZINC000003405752 194313550 /nfs/dbraw/zinc/31/35/50/194313550.db2.gz OLQMPHXBDXRENW-UHFFFAOYSA-N 1 0 472.607 4.442 50 0 JIAARO CC[NH+](CC)CCCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1cccc(OC)c1OC ZINC000004302400 194387941 /nfs/dbraw/zinc/38/79/41/194387941.db2.gz DKQYRDBSRIWANN-JOCHJYFZSA-N 1 0 450.535 4.087 50 0 JIAARO CC[NH+](CC)CCNC(=O)c1cnn(-c2ccccc2)c1C1CCN(C(=O)OC(C)(C)C)CC1 ZINC000009227856 194614947 /nfs/dbraw/zinc/61/49/47/194614947.db2.gz PIVMZGPDCBCCDW-UHFFFAOYSA-N 1 0 469.630 4.058 50 0 JIAARO CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)C[NH2+][C@H](c2ccccc2)C(C)C)c1 ZINC000009314824 194686671 /nfs/dbraw/zinc/68/66/71/194686671.db2.gz QIVLVJYORKERAN-QFIPXVFZSA-N 1 0 452.020 4.296 50 0 JIAARO O=C(NCc1ccccc1C[NH+]1CCCC1)C1CCN(C(=O)c2ccc(Br)cc2)CC1 ZINC000009642319 194847385 /nfs/dbraw/zinc/84/73/85/194847385.db2.gz FLCHWAQERDBYAU-UHFFFAOYSA-N 1 0 484.438 4.214 50 0 JIAARO COc1ccc([C@@H](CNC(=O)c2nccnc2-c2nc3ccccc3s2)[NH+]2CCCC2)cc1 ZINC000009762579 194948190 /nfs/dbraw/zinc/94/81/90/194948190.db2.gz DTWPJKRFSSVRAO-HXUWFJFHSA-N 1 0 459.575 4.329 50 0 JIAARO CCCC[N@H+](CCCNC(=O)Cn1nc(CC)n2c3cc(C)sc3cc2c1=O)Cc1ccccc1 ZINC000009848645 194992978 /nfs/dbraw/zinc/99/29/78/194992978.db2.gz UJOFCLMUSALWEA-UHFFFAOYSA-N 1 0 493.677 4.390 50 0 JIAARO COc1cccc([C@@H](CNC(=O)[C@H](NC(=O)c2ccc(Cl)cc2)C(C)C)[NH+]2CCCC2)c1 ZINC000012729664 195098506 /nfs/dbraw/zinc/09/85/06/195098506.db2.gz GVTIRXCNVMOAQV-DHIUTWEWSA-N 1 0 458.002 4.056 50 0 JIAARO CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)NC[C@H](c2cccc(F)c2)[NH+](C)C)c1 ZINC000012754367 195107900 /nfs/dbraw/zinc/10/79/00/195107900.db2.gz XFKCNPQEXITQRD-HSZRJFAPSA-N 1 0 490.000 4.337 50 0 JIAARO COc1cc(OC)cc(C(=O)N[C@H](C(=O)NC[C@@H](c2cccs2)[NH+]2CCC(C)CC2)C(C)C)c1 ZINC000012790903 195131890 /nfs/dbraw/zinc/13/18/90/195131890.db2.gz UDBCJWGSLHGDHB-UPVQGACJSA-N 1 0 487.666 4.109 50 0 JIAARO COc1ccc(C[N@H+](CCCO)C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)C4=C[C@@H]32)cc1OC ZINC000012865921 195161379 /nfs/dbraw/zinc/16/13/79/195161379.db2.gz DFILFLBFZIMCIO-SPHNKFIWSA-N 1 0 457.611 4.202 50 0 biogenic JIAARO COc1cccc([C@H](CNC(=O)COc2ccc(C(=O)c3ccccc3)cc2)[NH+]2CCCC2)c1 ZINC000012888905 195171897 /nfs/dbraw/zinc/17/18/97/195171897.db2.gz MMGMLTMJKLHQPP-SANMLTNESA-N 1 0 458.558 4.258 50 0 JIAARO CC(C)n1c(CN2CC[NH+](C)CC2)nc2cc(NC(=O)COc3ccc(Cl)cc3)ccc21 ZINC000020677939 195202770 /nfs/dbraw/zinc/20/27/70/195202770.db2.gz MAUTXNWUTCLVEX-UHFFFAOYSA-N 1 0 455.990 4.036 50 0 JIAARO COc1ccc(CNC(=O)CNC(=S)N2CC[N@H+](Cc3ccc(C)cc3)C3(CCCCC3)C2)cc1 ZINC000020687343 195205530 /nfs/dbraw/zinc/20/55/30/195205530.db2.gz OHZLADDSKBSEGK-UHFFFAOYSA-N 1 0 494.705 4.015 50 0 JIAARO O=C(Cn1nc(-c2ccc(Cl)cc2)ccc1=O)NCCC[NH+]1CCC(Cc2ccccc2)CC1 ZINC000020723952 195207038 /nfs/dbraw/zinc/20/70/38/195207038.db2.gz OPBFPKSUNIMBEC-UHFFFAOYSA-N 1 0 479.024 4.025 50 0 JIAARO COCCCn1cnc2sc3c(c2c1=O)CC[C@H]([NH2+]Cc1cccc(OC(F)(F)F)c1)C3 ZINC000020779149 195224641 /nfs/dbraw/zinc/22/46/41/195224641.db2.gz BEQVQMHKGAZZSO-HNNXBMFYSA-N 1 0 467.513 4.040 50 0 JIAARO CSc1ccc(C[C@@]2(CCC(=O)N3CC[NH+]([C@H]4CCc5ccccc5C4)CC3)CCC(=O)N2)cc1 ZINC000020782834 195224798 /nfs/dbraw/zinc/22/47/98/195224798.db2.gz MRTWUVZRNMPVHK-SVEHJYQDSA-N 1 0 491.701 4.082 50 0 JIAARO CC[C@@H]1CCCCN1C(=O)COc1ccc(-c2ccc(F)cc2)cc1CN1CC[NH+](C)CC1 ZINC000020910035 195246016 /nfs/dbraw/zinc/24/60/16/195246016.db2.gz UPXCCRSJGUVCCH-RUZDIDTESA-N 1 0 453.602 4.410 50 0 JIAARO Cc1c2cnn(CC(=O)NCCC[NH+]3[C@@H](C)CCC[C@@H]3C)c(=O)c2c(C)n1Cc1ccccc1Cl ZINC000020866926 195234746 /nfs/dbraw/zinc/23/47/46/195234746.db2.gz QRLDSXFMPBJZEI-OALUTQOASA-N 1 0 498.071 4.286 50 0 JIAARO CC[NH+](CC)CCCNC(=O)c1ccc(NC(=O)N2CCSc3nc(C)cc(C)c32)cc1 ZINC000020939269 195254604 /nfs/dbraw/zinc/25/46/04/195254604.db2.gz DOLOAQAEEUXCGG-UHFFFAOYSA-N 1 0 455.628 4.304 50 0 JIAARO Cc1ccccc1C(=O)N[C@@H](C)c1nnc2n1CC[N@@H+](Cc1ccc(C(F)(F)F)cc1)CC2 ZINC000020999369 195265451 /nfs/dbraw/zinc/26/54/51/195265451.db2.gz MDENEVTWHNDIHI-KRWDZBQOSA-N 1 0 457.500 4.155 50 0 JIAARO CC[C@@H](C)[N@H+](CCNC(=O)CN1c2ccccc2-n2cccc2SCC1=O)Cc1cccs1 ZINC000021088733 195273835 /nfs/dbraw/zinc/27/38/35/195273835.db2.gz WKCZGOJCGGZETB-LJQANCHMSA-N 1 0 482.675 4.394 50 0 JIAARO Cc1cc(C)n(CCc2nc3c4ccccc4nc(NC4CC[NH+](Cc5ccccc5)CC4)n3n2)n1 ZINC000021158023 195285213 /nfs/dbraw/zinc/28/52/13/195285213.db2.gz SRSSBZLQYZJMIP-UHFFFAOYSA-N 1 0 480.620 4.410 50 0 JIAARO Cc1cc(N2CC[NH+](C)CC2)ccc1NC(=O)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 ZINC000021403904 195300980 /nfs/dbraw/zinc/30/09/80/195300980.db2.gz KMDFLQCFJUAALO-UHFFFAOYSA-N 1 0 488.554 4.257 50 0 JIAARO O=C(NCCc1cccs1)C1CC[NH+](Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1 ZINC000021525855 195304735 /nfs/dbraw/zinc/30/47/35/195304735.db2.gz ZRULFAXYRDEQFC-UHFFFAOYSA-N 1 0 459.619 4.295 50 0 JIAARO O=C(NCCCN1CC[NH+](Cc2ccccc2)CC1)c1cc(-c2ccccn2)nc2ccccc21 ZINC000021934172 195335968 /nfs/dbraw/zinc/33/59/68/195335968.db2.gz QPFMBMNGGSCOGG-UHFFFAOYSA-N 1 0 465.601 4.235 50 0 JIAARO Cc1nc(-c2ccc(F)cc2)sc1C(=O)Nc1ccc(C[N@@H+]2CCC[C@@H](C(N)=O)C2)cc1 ZINC000058323229 195377207 /nfs/dbraw/zinc/37/72/07/195377207.db2.gz FXBGRWYWRSZKDJ-GOSISDBHSA-N 1 0 452.555 4.207 50 0 JIAARO Cc1cccc(Cl)c1S(=O)(=O)Oc1ccc(CN(CC[NH+](C)C)C(=O)C2CCC2)cc1 ZINC000096293911 130048518 /nfs/dbraw/zinc/04/85/18/130048518.db2.gz NTJYURMQHCNROS-UHFFFAOYSA-N 1 0 465.015 4.106 50 0 JIAARO CC(=O)c1cc(C(=O)NCc2nc(-c3cccc(NC(=O)[C@@H]4CCC[N@@H+](C)C4)c3)oc2C)cs1 ZINC000014881361 518269951 /nfs/dbraw/zinc/26/99/51/518269951.db2.gz LSXLLHSZELZNGM-GOSISDBHSA-N 1 0 480.590 4.124 50 0 JIAARO CC(C)CC[N@@H+]1CC[C@@H]2[C@H](CCCN2C(=O)Cn2nc(-c3ccccc3)c3ccccc3c2=O)C1 ZINC000012279223 519654309 /nfs/dbraw/zinc/65/43/09/519654309.db2.gz IHKWOIODTIKHDZ-ZEQKJWHPSA-N 1 0 472.633 4.423 50 0 JIAARO CC(C)CN1C(=O)N(CCCc2cccnc2)C(=O)C12CC[NH+]([C@H]1CCc3ccccc3C1)CC2 ZINC000014731570 519719334 /nfs/dbraw/zinc/71/93/34/519719334.db2.gz RJQQJIRSNMMPMK-SANMLTNESA-N 1 0 474.649 4.327 50 0 JIAARO CCC[NH+]1CCN(CCCNC(=O)c2ccc3c(c2)sc2nc(-c4ccc(OC)cc4)cn32)CC1 ZINC000020490331 519858115 /nfs/dbraw/zinc/85/81/15/519858115.db2.gz YDLKSLQSZJFCTB-UHFFFAOYSA-N 1 0 491.661 4.372 50 0 JIAARO CC1(C)CC(=O)c2cn(-c3ccccc3)c(=O)c(C(=O)N3CC[NH+](C4CCCCC4)CC3)c2C1 ZINC000065000700 520277923 /nfs/dbraw/zinc/27/79/23/520277923.db2.gz PGKUSFNXNWTROA-UHFFFAOYSA-N 1 0 461.606 4.083 50 0 JIAARO CCN(CC)C(=O)[C@H]1CCC[N@H+](Cc2ccc3c(c2)CN(Cc2ccc(NC(C)=O)s2)CCO3)C1 ZINC000014955380 520539513 /nfs/dbraw/zinc/53/95/13/520539513.db2.gz AMVOWMNDMFYAKE-QFIPXVFZSA-N 1 0 498.693 4.182 50 0 JIAARO CCN(CC[NH+](CC)CC)C(=O)c1cnn(-c2nccc(-c3ccccc3F)n2)c1C1CC1 ZINC000014987011 520643679 /nfs/dbraw/zinc/64/36/79/520643679.db2.gz HQSHYROKCSHFLR-UHFFFAOYSA-N 1 0 450.562 4.150 50 0 JIAARO CCOc1cc(C[NH+]2CCC3(CC2)c2ccccc2[C@@H](NC(=O)CSC)[C@@H]3OC)ccc1OC ZINC000014987144 520697727 /nfs/dbraw/zinc/69/77/27/520697727.db2.gz YLYBGUUKVROLIJ-FTJBHMTQSA-N 1 0 484.662 4.177 50 0 JIAARO CCOc1cc(C[NH2+]CCCN2CCOCC2)ccc1OCC(=O)Nc1cccc2ccccc21 ZINC000008666654 520712465 /nfs/dbraw/zinc/71/24/65/520712465.db2.gz RVCVRTKVCVPKSD-UHFFFAOYSA-N 1 0 477.605 4.068 50 0 JIAARO CCC[C@@H](O)C[N@H+](CCCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1 ZINC000036308994 520797060 /nfs/dbraw/zinc/79/70/60/520797060.db2.gz JLIPPFYTAUXHIZ-QPPBQGQZSA-N 1 0 474.667 4.061 50 0 JIAARO CC1CCN(C(=O)c2cc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ccc2N2CC[NH2+]CC2)CC1 ZINC000033121230 520989244 /nfs/dbraw/zinc/98/92/44/520989244.db2.gz WENGRVWKVSZKOL-UHFFFAOYSA-N 1 0 498.693 4.067 50 0 JIAARO CC1CC[NH+](Cc2nnc(-c3cn(CC(=O)NCc4ccc(F)cc4)c4ccccc34)o2)CC1 ZINC000033129383 521028367 /nfs/dbraw/zinc/02/83/67/521028367.db2.gz FRNKINMZNWVCBG-UHFFFAOYSA-N 1 0 461.541 4.379 50 0 JIAARO CC[N@H+](CCNC(=O)C1CCN(c2cc(-c3cccc(C)c3)ncn2)CC1)Cc1ccccc1 ZINC000045337845 521052032 /nfs/dbraw/zinc/05/20/32/521052032.db2.gz PDSVVVWFVVRKBV-UHFFFAOYSA-N 1 0 457.622 4.307 50 0 JIAARO CC[N@H+](CCNC(=O)[C@H]1CCCN(c2ccnc(-c3cccc(F)c3)n2)C1)Cc1ccccc1 ZINC000064929070 521067984 /nfs/dbraw/zinc/06/79/84/521067984.db2.gz XQVZFZQJMXQBBC-QHCPKHFHSA-N 1 0 461.585 4.137 50 0 JIAARO CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCC[NH+](C)C)cc1OCC ZINC000016750731 521247548 /nfs/dbraw/zinc/24/75/48/521247548.db2.gz BUKSMUQBGCWAHC-XMMPIXPASA-N 1 0 464.562 4.396 50 0 JIAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C)C[C@H](O)COC(C)C ZINC000036309403 521535592 /nfs/dbraw/zinc/53/55/92/521535592.db2.gz GEKJOAXKPIGCTB-UPVQGACJSA-N 1 0 488.694 4.368 50 0 JIAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C[C@@H](O)COCC(C)C ZINC000036309807 521536314 /nfs/dbraw/zinc/53/63/14/521536314.db2.gz WPNRCYREFWSVRD-QPPBQGQZSA-N 1 0 492.657 4.138 50 0 JIAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C[C@H](O)COCC(C)C ZINC000036309805 521536480 /nfs/dbraw/zinc/53/64/80/521536480.db2.gz WPNRCYREFWSVRD-URXFXBBRSA-N 1 0 492.657 4.138 50 0 JIAARO CCOC(=O)c1sc(NC(=S)NC2CC[NH+](Cc3ccccc3)CC2)c(C(=O)OCC)c1C ZINC000016346288 521615194 /nfs/dbraw/zinc/61/51/94/521615194.db2.gz WECZQBLWSYGCRW-UHFFFAOYSA-N 1 0 489.663 4.361 50 0 JIAARO CCCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H]([NH2+]CC1(c3ccccc3)CCCCC1)C2 ZINC000014749252 521664271 /nfs/dbraw/zinc/66/42/71/521664271.db2.gz GHSAQSNAUVGURG-HSZRJFAPSA-N 1 0 464.654 4.115 50 0 JIAARO CCN1CCN(C(=O)c2ccc(N3CCC([N@@H+]4CCC[C@H](OCc5ccccc5)C4)CC3)cc2)CC1 ZINC000012213855 521669608 /nfs/dbraw/zinc/66/96/08/521669608.db2.gz KOKZWNZLXVZWQM-LJAQVGFWSA-N 1 0 490.692 4.114 50 0 JIAARO CCN1C[C@@H](C[N@H+](C)Cc2cn(-c3ccccc3C)nc2-c2ccc(OC)c(F)c2)CC1=O ZINC000012313900 521727370 /nfs/dbraw/zinc/72/73/70/521727370.db2.gz SBBIRZKKPJLVBF-LJQANCHMSA-N 1 0 450.558 4.296 50 0 JIAARO COCCn1c(-c2ccc3c(c2)OCO3)c[nH+]c1NCc1cc(Br)c(O)c(OC)c1 ZINC000009720787 522052514 /nfs/dbraw/zinc/05/25/14/522052514.db2.gz YAFWQSOAEOIIBL-UHFFFAOYSA-N 1 0 476.327 4.014 50 0 JIAARO COc1cc(NC(=O)C2(N(C=O)C[C@H]3CCC[N@@H+]4CCCC[C@H]34)CCCCC2)cc(OC)c1 ZINC000043883941 522647152 /nfs/dbraw/zinc/64/71/52/522647152.db2.gz JLPYNQCQUQSIHQ-HYBUGGRVSA-N 1 0 457.615 4.068 50 0 JIAARO COc1cc(OC)c(OC)cc1C[N@@H+]1CCCN(c2nc(C)c3cc(C)c(C)cc3n2)CC1 ZINC000012219140 522819701 /nfs/dbraw/zinc/81/97/01/522819701.db2.gz RBBJJMLOYXCHKW-UHFFFAOYSA-N 1 0 450.583 4.293 50 0 JIAARO COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CC[NH+](Cc1cc3ccccc3[nH]1)CC2 ZINC000014751007 523288403 /nfs/dbraw/zinc/28/84/03/523288403.db2.gz UMVKUAKKTJFWMC-UHFFFAOYSA-N 1 0 460.578 4.003 50 0 JIAARO COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CC[NH+](C/C=C/c1ccccc1OC)CC2 ZINC000014732835 523289532 /nfs/dbraw/zinc/28/95/32/523289532.db2.gz XEFHPRGVCZQPSZ-MDWZMJQESA-N 1 0 477.605 4.044 50 0 JIAARO COCCCN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CC[NH+](Cc1cccc(O)c1)CC2 ZINC000014733737 523290707 /nfs/dbraw/zinc/29/07/07/523290707.db2.gz XWOVAZIUXNDFJU-UHFFFAOYSA-N 1 0 487.600 4.381 50 0 JIAARO CN1CCC([N@H+](C)Cc2cccc(OC[C@H]3CCCN(C(=O)Cc4ccsc4)C3)c2)CC1 ZINC000012218848 523317437 /nfs/dbraw/zinc/31/74/37/523317437.db2.gz QJDIUGYSHFXVEQ-QHCPKHFHSA-N 1 0 455.668 4.134 50 0 JIAARO CCn1cc(C[NH+]2CCC(C(=O)NCc3cc(OC)cc(OC)c3)CC2)c2cc(OC)ccc21 ZINC000065060016 523368110 /nfs/dbraw/zinc/36/81/10/523368110.db2.gz WDPUXJWINFULBP-UHFFFAOYSA-N 1 0 465.594 4.215 50 0 JIAARO COc1ccc(CC(=O)Nc2ccc(N3CCC([NH2+][C@H](C)Cc4cccnc4)CC3)cc2)cc1 ZINC000012246853 523908878 /nfs/dbraw/zinc/90/88/78/523908878.db2.gz WSSKPNIYHJFXTF-OAQYLSRUSA-N 1 0 458.606 4.461 50 0 JIAARO CN1c2ccccc2[C@@]2(C1=O)[C@H](C(=O)Nc1c(F)cc(F)cc1Br)C[C@@H]1CCC[N@@H+]12 ZINC000020514166 524035914 /nfs/dbraw/zinc/03/59/14/524035914.db2.gz HWMDVCMUKMUZBX-XUHFEKCNSA-N 1 0 476.321 4.022 50 0 biogenic JIAARO C[NH+](C)CCCn1c(=O)nc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)c2c1CCCC2 ZINC000009747963 524058376 /nfs/dbraw/zinc/05/83/76/524058376.db2.gz MMUXZKYLAKQNLH-UHFFFAOYSA-N 1 0 469.438 4.111 50 0 JIAARO COc1ccccc1-c1cc(C(=O)N(C)CC2CC[NH+](CCc3ccc(F)cc3)CC2)[nH]n1 ZINC000012444431 524265433 /nfs/dbraw/zinc/26/54/33/524265433.db2.gz GVTLGHHVPFNVHF-UHFFFAOYSA-N 1 0 450.558 4.251 50 0 JIAARO COc1ccc(OC)c(NC(=O)c2c(NC(=O)C[NH2+]Cc3ccccc3)sc3c2CCC3)c1 ZINC000016193360 524866028 /nfs/dbraw/zinc/86/60/28/524866028.db2.gz BGACFMAMIGGARJ-UHFFFAOYSA-N 1 0 465.575 4.235 50 0 JIAARO COc1ccc(OC[C@@H](O)C[NH2+]C2CCN(c3ncnc4scc(-c5ccccc5)c43)CC2)cc1 ZINC000008616637 524969402 /nfs/dbraw/zinc/96/94/02/524969402.db2.gz OTPXFDNEIWKIRR-NRFANRHFSA-N 1 0 490.629 4.365 50 0 JIAARO COc1ccc([C@H](CNC(=O)CSc2nnc(N3CCCCC3)n2C2CC2)[NH+]2CCCCC2)cc1 ZINC000022539213 525356022 /nfs/dbraw/zinc/35/60/22/525356022.db2.gz FXXWQQQMNPOILC-QHCPKHFHSA-N 1 0 498.697 4.047 50 0 JIAARO C[C@@]1(C2CCN(C(=O)C3([NH+]4CCCCC4)CCCCC3)CC2)NC(=O)N(Cc2ccc(F)cc2)C1=O ZINC000014883260 525822803 /nfs/dbraw/zinc/82/28/03/525822803.db2.gz XFAFQRYTTBEDQA-MHZLTWQESA-N 1 0 498.643 4.064 50 0 JIAARO Cc1ccc(-c2noc(-c3ccccc3S(=O)(=O)N3CCC([NH+]4CCCCC4)CC3)n2)cc1 ZINC000033307078 525870911 /nfs/dbraw/zinc/87/09/11/525870911.db2.gz ZSBVMFUVMJNBFW-UHFFFAOYSA-N 1 0 466.607 4.351 50 0 JIAARO COc1cccc(C[N@H+](C[C@H](O)COCc2ccccc2)C[C@H]2CC(c3ccccc3F)=NO2)c1 ZINC000036145845 525924940 /nfs/dbraw/zinc/92/49/40/525924940.db2.gz OTQJFGCEUSJNMA-UKILVPOCSA-N 1 0 478.564 4.407 50 0 JIAARO Cc1ccc(-n2ncc(C(=O)NCC[NH+]3CCCC3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1 ZINC000008597141 525932721 /nfs/dbraw/zinc/93/27/21/525932721.db2.gz NVZHYKDZQLYPFF-UHFFFAOYSA-N 1 0 481.641 4.121 50 0 JIAARO Cc1cc(C(=O)N(C)[C@@H](Cc2ccccc2)C2CC[NH+](Cc3cccc4nccnc34)CC2)n(C)n1 ZINC000014991756 526225599 /nfs/dbraw/zinc/22/55/99/526225599.db2.gz ZOEDFVOHVYFELP-SANMLTNESA-N 1 0 482.632 4.267 50 0 JIAARO C[C@H]1CCCC[N@@H+]1CCNC(=O)c1c(=O)n(-c2ccc(Cl)cc2)cc2c1CC(C)(C)CC2=O ZINC000065000960 526250118 /nfs/dbraw/zinc/25/01/18/526250118.db2.gz OZXZYBFBVZJDRP-KRWDZBQOSA-N 1 0 470.013 4.250 50 0 JIAARO O=C(CC1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1)NCCC[NH+]1CCCCCC1 ZINC000046125093 526365818 /nfs/dbraw/zinc/36/58/18/526365818.db2.gz SQVAZCBPCVTKEB-UHFFFAOYSA-N 1 0 459.034 4.446 50 0 JIAARO c1cc2cc(-c3nc4c(cnn4C4CC[NH+](Cc5cccnc5)CC4)c(N4CCOCC4)n3)ccc2[nH]1 ZINC000045315610 526446729 /nfs/dbraw/zinc/44/67/29/526446729.db2.gz FPEIJQLXFHKLJV-UHFFFAOYSA-N 1 0 494.603 4.043 50 0 in-vitro JIAARO O=C(CC[N@H+]1Cc2ccccc2O[C@H](c2ccccc2)C1)N1CCC(Oc2cccnc2)CC1 ZINC000014978030 526496413 /nfs/dbraw/zinc/49/64/13/526496413.db2.gz JHYUOGPPEJVBJY-MHZLTWQESA-N 1 0 457.574 4.477 50 0 JIAARO O=C(CCc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCO2)NCCC[NH+]1CCCCC1 ZINC000033255181 526635980 /nfs/dbraw/zinc/63/59/80/526635980.db2.gz UVXKIJAORTUISH-UHFFFAOYSA-N 1 0 460.578 4.193 50 0 JIAARO Cc1nc(C(=O)N2CCC[C@H](COc3ccc(C[N@H+](C)CCc4ccccn4)cc3)C2)cs1 ZINC000014881084 526640158 /nfs/dbraw/zinc/64/01/58/526640158.db2.gz DZGUQXVJBXYTHJ-QFIPXVFZSA-N 1 0 464.635 4.452 50 0 JIAARO O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 ZINC000048263535 526656428 /nfs/dbraw/zinc/65/64/28/526656428.db2.gz IGUOVVRJFNIWQV-DYCMVXCHSA-N 1 0 463.666 4.496 50 0 JIAARO Cc1oc2ncnc(N3CCCCC3)c2c1C(=O)NCC1CC[NH+](Cc2cccc(C)c2)CC1 ZINC000008597024 526794619 /nfs/dbraw/zinc/79/46/19/526794619.db2.gz YTFBUUGFLCTPBQ-UHFFFAOYSA-N 1 0 461.610 4.472 50 0 JIAARO Cc1occc1C(=O)N[C@@H](C)c1nnc2n1CC[N@@H+](CC(c1ccccc1)c1ccccc1)CC2 ZINC000014991389 526811832 /nfs/dbraw/zinc/81/18/32/526811832.db2.gz YVXILCKYBCLCLJ-FQEVSTJZSA-N 1 0 469.589 4.361 50 0 JIAARO NC(=O)[C@H](Cc1ccccc1)[NH2+]C1CCN(c2cccc(NC(=O)CCCc3ccccc3)c2)CC1 ZINC000014884342 526993382 /nfs/dbraw/zinc/99/33/82/526993382.db2.gz LRPQVYZQXWPDJY-NDEPHWFRSA-N 1 0 484.644 4.303 50 0 JIAARO O=C1N[C@](Cc2ccccc2)(C2CC[NH+](C[C@@H]3CC=CCC3)CC2)C(=O)N1CCc1ccccn1 ZINC000014881859 527086924 /nfs/dbraw/zinc/08/69/24/527086924.db2.gz WFUSKYYNMCRRBE-FUFSCUOVSA-N 1 0 472.633 4.226 50 0 JIAARO Cc1nc2cccnc2n1-c1cc(C(=O)NCCCN2CC[NH+](C3CCCCC3)CC2)ccc1Cl ZINC000033249853 527181034 /nfs/dbraw/zinc/18/10/34/527181034.db2.gz YFFJLXWDTMJOTK-UHFFFAOYSA-N 1 0 495.071 4.453 50 0 JIAARO O=C(Nc1cccc(C(=O)NCCC[NH+]2CCCCC2)c1)c1nnc(COc2ccc(F)cc2)s1 ZINC000033027721 527328571 /nfs/dbraw/zinc/32/85/71/527328571.db2.gz HHIRHUFRGARFCC-UHFFFAOYSA-N 1 0 497.596 4.114 50 0 JIAARO O=c1[nH]c(C[N@@H+](C[C@H](O)COCc2ccco2)C2CCCCC2)nc2sc3c(c21)CCCC3 ZINC000036157040 527437135 /nfs/dbraw/zinc/43/71/35/527437135.db2.gz KVXCCEHIJZNOSQ-SFHVURJKSA-N 1 0 471.623 4.169 50 0 JIAARO O=c1c2c(ncn1Cc1ccncc1)sc1c2CC[C@@H]([NH2+]Cc2ccccc2OC(F)(F)F)C1 ZINC000014978767 527458024 /nfs/dbraw/zinc/45/80/24/527458024.db2.gz SHHMGKZJNANQTJ-QGZVFWFLSA-N 1 0 486.519 4.447 50 0 JIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)[C@H]1CCCN(c2nccnc2Oc2ccccc2)C1 ZINC000033169010 527531432 /nfs/dbraw/zinc/53/14/32/527531432.db2.gz ZUWPQKCJJUPKMK-QHCPKHFHSA-N 1 0 471.605 4.266 50 0 JIAARO Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CC[N@@H+]5CCC[C@H]5C4)c(Cl)c3n2)cc1 ZINC000002755804 554328211 /nfs/dbraw/zinc/32/82/11/554328211.db2.gz CFEGBTRWZQSXOQ-HNNXBMFYSA-N 1 0 463.891 4.297 50 0 JIAARO CCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+](C)C)cc1OCC ZINC000008867990 554761735 /nfs/dbraw/zinc/76/17/35/554761735.db2.gz BTXYRJOUFOMVAS-DEOSSOPVSA-N 1 0 464.562 4.477 50 0 JIAARO CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NC[C@H](c2ccccc2)[NH+]2CCCC2)cc1 ZINC000008895078 554784693 /nfs/dbraw/zinc/78/46/93/554784693.db2.gz ODLULHKULNBXFU-RUZDIDTESA-N 1 0 463.603 4.079 50 0 JIAARO CCOc1cc([C@@H]2Nc3sc4c(c3C(=O)N2)CC[N@@H+](CC)C4)cc(Br)c1O ZINC000008927999 554825678 /nfs/dbraw/zinc/82/56/78/554825678.db2.gz ZDTBBIMTJUUQLL-KRWDZBQOSA-N 1 0 452.374 4.422 50 0 JIAARO Cc1ccc(C)c(Cn2c3ccccc3c3cnn(CC(=O)NCC[N@H+]4CCCC[C@@H]4C)c(=O)c32)c1 ZINC000008933234 554827137 /nfs/dbraw/zinc/82/71/37/554827137.db2.gz GSNHYKJZQOSINM-QFIPXVFZSA-N 1 0 485.632 4.007 50 0 JIAARO CC[NH+](CC)CCCNC(=O)Cn1ncc2c3ccccc3n(Cc3c(C)cc(C)cc3C)c2c1=O ZINC000008933272 554827149 /nfs/dbraw/zinc/82/71/49/554827149.db2.gz FFGGMRXQLOYKKD-UHFFFAOYSA-N 1 0 487.648 4.173 50 0 JIAARO Cc1ccc2c(c1)[C@H]1C[N@@H+](C)CC[C@@H]1N2C(=O)COc1ccc(N(C)C(=O)c2ccccc2)cc1 ZINC000009097013 554895883 /nfs/dbraw/zinc/89/58/83/554895883.db2.gz MPZWZQXPEIPROY-VPUSJEBWSA-N 1 0 469.585 4.485 50 0 JIAARO COC(=O)c1ccc(Cl)cc1NC(=O)N(CCC[NH+]1CCC(C)CC1)C1CCN(C(C)=O)CC1 ZINC000009151183 554937405 /nfs/dbraw/zinc/93/74/05/554937405.db2.gz TZIWEHFNLJKUPF-UHFFFAOYSA-N 1 0 493.048 4.093 50 0 JIAARO C[C@@H]1CCC[C@H](C)[N@H+]1CCCNC(=O)CN1c2cc(Cl)ccc2Oc2ncccc2C1=O ZINC000009151506 554938974 /nfs/dbraw/zinc/93/89/74/554938974.db2.gz TXNTYSKBWURSJF-CALCHBBNSA-N 1 0 456.974 4.257 50 0 JIAARO Cc1ccc2sc(N(CCC[NH+](C)C)C(=O)CCS(=O)(=O)c3ccccc3)nc2c1C ZINC000009151932 554939227 /nfs/dbraw/zinc/93/92/27/554939227.db2.gz NUJXVMRLMSLQGQ-UHFFFAOYSA-N 1 0 459.637 4.062 50 0 JIAARO C[NH+]1CCN(c2ccc(Cl)cc2NC(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)CC1 ZINC000009469603 555252030 /nfs/dbraw/zinc/25/20/30/555252030.db2.gz LTSLXWBOYOYSHS-UHFFFAOYSA-N 1 0 494.020 4.169 50 0 JIAARO COc1ccc(-n2c3ccccc3nc(CCC(=O)NC3CC[NH+](Cc4ccccc4)CC3)c2=O)cc1 ZINC000009512891 555303124 /nfs/dbraw/zinc/30/31/24/555303124.db2.gz MQCOCTDPWJCMOI-UHFFFAOYSA-N 1 0 496.611 4.108 50 0 JIAARO O=c1cc(C[NH+]2CCC(c3nc4ccccc4s3)CC2)nc2ccc(Br)cn12 ZINC000009536439 555330031 /nfs/dbraw/zinc/33/00/31/555330031.db2.gz FXJFUFZCGJAVMO-UHFFFAOYSA-N 1 0 455.381 4.446 50 0 JIAARO CC1CC[NH+]([C@@H](CNC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)c2cccs2)CC1 ZINC000013164930 555367330 /nfs/dbraw/zinc/36/73/30/555367330.db2.gz PHXALSBRBYFFRU-QFIPXVFZSA-N 1 0 487.647 4.023 50 0 JIAARO CCCC[N@H+](CC)CCCNC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N2CCc3ccccc3[C@H]12 ZINC000009776959 555495316 /nfs/dbraw/zinc/49/53/16/555495316.db2.gz SBQFQZWQNFOQSX-RRPNLBNLSA-N 1 0 493.648 4.169 50 0 JIAARO O=C(NC[C@H](c1ccco1)[NH+]1CCCCC1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000009789689 555508815 /nfs/dbraw/zinc/50/88/15/555508815.db2.gz JSBFWITVSPFLDR-RUZDIDTESA-N 1 0 495.645 4.177 50 0 JIAARO CCOC(=O)c1ccc(NC(=O)[C@H]2C[C@H](CC(C)C)[NH2+][C@]23C(=O)Nc2ccc(Cl)cc23)cc1 ZINC000013592281 555527218 /nfs/dbraw/zinc/52/72/18/555527218.db2.gz RYLTZNFCPMJZGC-NNPDTBDGSA-N 1 0 469.969 4.327 50 0 JIAARO CC(C)c1ccccc1OCCOC[C@@H](O)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000019938647 555556935 /nfs/dbraw/zinc/55/69/35/555556935.db2.gz NJVQGFPZFVBRAB-QFIPXVFZSA-N 1 0 466.544 4.407 50 0 JIAARO Cc1ccc2c(c1)-c1onc(C(=O)NCCC[NH+]3CCN(c4cccc(Cl)c4)CC3)c1CO2 ZINC000020105367 555638648 /nfs/dbraw/zinc/63/86/48/555638648.db2.gz RNMRKXFNDKBQHG-UHFFFAOYSA-N 1 0 466.969 4.138 50 0 JIAARO Cc1ccc2c(c1)[C@@H]1C[N@@H+](C)CC[C@@H]1N2C(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1 ZINC000010278008 555671646 /nfs/dbraw/zinc/67/16/46/555671646.db2.gz FBEBUSUVRUEQDQ-AHWVRZQESA-N 1 0 475.614 4.268 50 0 JIAARO COc1cccc([C@H](CNC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)[NH+]2CCCC2)c1 ZINC000014023522 555674335 /nfs/dbraw/zinc/67/43/35/555674335.db2.gz VHCHDTQSVNTSNQ-SANMLTNESA-N 1 0 493.629 4.087 50 0 JIAARO Cc1cc(Br)ccc1NC(=O)CNC(=O)C[NH2+][C@H](C)c1cccc2ccccc21 ZINC000014094366 555686537 /nfs/dbraw/zinc/68/65/37/555686537.db2.gz LAVNTUNCRSVEPQ-MRXNPFEDSA-N 1 0 454.368 4.316 50 0 JIAARO Cc1cc(N2CCOCC2)nc2ccc(NC(=S)NCCC[N@@H+]3CCc4ccccc4C3)cc12 ZINC000020183219 555690171 /nfs/dbraw/zinc/69/01/71/555690171.db2.gz GMJUATVLYRFKMY-UHFFFAOYSA-N 1 0 475.662 4.115 50 0 JIAARO COc1ccc([C@@H](C[NH2+][C@H](C)C(=O)N2CC(=O)Nc3ccccc32)c2c[nH]c3ccccc32)cc1 ZINC000014164961 555717985 /nfs/dbraw/zinc/71/79/85/555717985.db2.gz FXJJJMDVESEAHR-XMSQKQJNSA-N 1 0 468.557 4.272 50 0 JIAARO COc1ccc(CC(=O)N[C@@H](C)[C@@H](c2cccs2)[NH+]2CCN(c3ccccc3)CC2)cc1OC ZINC000020288483 555758064 /nfs/dbraw/zinc/75/80/64/555758064.db2.gz ICEMHPFMMJBIHD-DCFHFQCYSA-N 1 0 479.646 4.376 50 0 JIAARO CC[NH+](CC)CCCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000011614740 555791660 /nfs/dbraw/zinc/79/16/60/555791660.db2.gz OXEQUSCZNZYAFB-XMMPIXPASA-N 1 0 494.588 4.404 50 0 JIAARO COCCN1C(=O)c2ccccc2[C@H](C(=O)NCCC[N@@H+]2CCCC[C@@H]2C)[C@H]1c1cccs1 ZINC000020508278 555792051 /nfs/dbraw/zinc/79/20/51/555792051.db2.gz UQHJUNQSIMWCEZ-WDJPJFJCSA-N 1 0 469.651 4.056 50 0 JIAARO Cc1ccccc1C(=O)N[C@H](C)c1nnc2n1CC[N@@H+](Cc1ccc(OC(F)(F)F)cc1)CC2 ZINC000011787720 555821859 /nfs/dbraw/zinc/82/18/59/555821859.db2.gz CVELWVYIJXUBAQ-QGZVFWFLSA-N 1 0 473.499 4.034 50 0 JIAARO COCCCN1C(=O)N(Cc2ccccn2)C(=O)C12CC[NH+](Cc1cc3ccccc3s1)CC2 ZINC000014535480 555824257 /nfs/dbraw/zinc/82/42/57/555824257.db2.gz CVHQIFDWVGVNKL-UHFFFAOYSA-N 1 0 478.618 4.132 50 0 JIAARO Cc1cc(C)c(C(=O)N2CCc3c(cc(-c4cccc(F)c4)c(=O)n3CC[NH+]3CCCCC3)C2)[nH]1 ZINC000014538471 555827993 /nfs/dbraw/zinc/82/79/93/555827993.db2.gz FPFBZWZPDMGZNV-UHFFFAOYSA-N 1 0 476.596 4.284 50 0 JIAARO O=C(c1cccs1)N1CCc2c(cc(-c3cccc(F)c3)c(=O)n2CC[NH+]2CCCCC2)C1 ZINC000014538439 555828013 /nfs/dbraw/zinc/82/80/13/555828013.db2.gz BPSBJOYFZACVGA-UHFFFAOYSA-N 1 0 465.594 4.400 50 0 JIAARO COc1ccccc1CCNC(=O)[C@@H]1CC12CC[NH+](Cc1cccn1-c1ccc(Cl)cn1)CC2 ZINC000011812933 555828809 /nfs/dbraw/zinc/82/88/09/555828809.db2.gz RBXJDGWSCPJJJX-QHCPKHFHSA-N 1 0 479.024 4.495 50 0 JIAARO CCC[NH+]1CCN(CCCNC(=O)c2cc(C)nc3c2c(C)nn3-c2cccc(Cl)c2C)CC1 ZINC000020579152 555833888 /nfs/dbraw/zinc/83/38/88/555833888.db2.gz CWNVJUWAPMDXNG-UHFFFAOYSA-N 1 0 483.060 4.147 50 0 JIAARO COc1cc(C)c(C[N@@H+]2C[C@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)NC(C)C)cc1C ZINC000014999380 555843538 /nfs/dbraw/zinc/84/35/38/555843538.db2.gz LWFADRCNZJZGCN-KNQAVFIVSA-N 1 0 452.624 4.448 50 0 JIAARO CSc1ccc(NC(=O)[C@H]2CC23CCN(C(=O)c2ccc(N4CC[NH+](C)CC4)cc2)CC3)cc1 ZINC000015006290 555850949 /nfs/dbraw/zinc/85/09/49/555850949.db2.gz KKVKOVWUROPJKF-XMMPIXPASA-N 1 0 478.662 4.041 50 0 JIAARO CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccc(C[NH+](CC)CC)cc2)c1 ZINC000021960054 555857939 /nfs/dbraw/zinc/85/79/39/555857939.db2.gz CGIWTRVTUGQKKU-UHFFFAOYSA-N 1 0 466.047 4.142 50 0 JIAARO Cc1cccc(C[NH+]2CCC(c3nnc(SCCN4CCOCC4)n3Cc3ccccc3)CC2)c1 ZINC000015066995 555867075 /nfs/dbraw/zinc/86/70/75/555867075.db2.gz IXJYIODOYIYEPU-UHFFFAOYSA-N 1 0 491.705 4.439 50 0 JIAARO Cc1c(C(=O)NCC2([NH+]3CCCCC3)CCCC2)cnn1-c1nccc(-c2cccs2)n1 ZINC000012028175 555886311 /nfs/dbraw/zinc/88/63/11/555886311.db2.gz ZACLEDSJYOWYDR-UHFFFAOYSA-N 1 0 450.612 4.228 50 0 JIAARO CC[NH+](CC)CCCN1C(=O)c2cc3occc3n2C[C@@]1(C)C(=O)NC1CCCCCCC1 ZINC000015675593 555933863 /nfs/dbraw/zinc/93/38/63/555933863.db2.gz INIXHGPFEVQBHZ-SANMLTNESA-N 1 0 456.631 4.410 50 0 JIAARO O=C(NCCOc1ccc(C[N@@H+]2CCCC[C@@H]2c2cccnc2)cc1)c1ccc2c(c1)OCO2 ZINC000012190816 555938076 /nfs/dbraw/zinc/93/80/76/555938076.db2.gz KBQMZXYECHFBJS-XMMPIXPASA-N 1 0 459.546 4.346 50 0 JIAARO O=S(=O)(Nc1ccc(N2CCC([NH2+]CC[C@H]3COc4ccccc4O3)CC2)cc1)c1ccccc1 ZINC000012243292 555946691 /nfs/dbraw/zinc/94/66/91/555946691.db2.gz CDQVWPDNBGHELC-DEOSSOPVSA-N 1 0 493.629 4.276 50 0 JIAARO C[C@@H](C(=O)NCCC[NH+]1CCCCCC1)n1ccc2cc(S(=O)(=O)N3CCCCCC3)ccc21 ZINC000015722722 555958120 /nfs/dbraw/zinc/95/81/20/555958120.db2.gz BNLUALUWGIPIOH-QFIPXVFZSA-N 1 0 488.698 4.149 50 0 JIAARO Cc1ccc(C)c(N2CCN(C(=O)c3cnn(-c4ccc(F)cc4F)c3C3CC[NH2+]CC3)CC2)c1 ZINC000015726945 555965818 /nfs/dbraw/zinc/96/58/18/555965818.db2.gz LOIADTYKPCDCEJ-UHFFFAOYSA-N 1 0 479.575 4.197 50 0 JIAARO Cc1nn(-c2ccc(Cl)cc2)cc1-c1noc(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)n1 ZINC000015729766 555970720 /nfs/dbraw/zinc/97/07/20/555970720.db2.gz BYWNIBRATPCKOA-UHFFFAOYSA-N 1 0 476.968 4.279 50 0 JIAARO COc1ccccc1NC(=O)COc1c(I)cc(C[NH2+]CC(C)C)cc1OC ZINC000012382290 555971053 /nfs/dbraw/zinc/97/10/53/555971053.db2.gz NLMXJFOWKIOVIR-UHFFFAOYSA-N 1 0 498.361 4.072 50 0 JIAARO Cc1cc(Br)c(NC(=O)CN2CC[NH+](CCc3ccccc3)CC2)c(Br)c1 ZINC000022935246 555988114 /nfs/dbraw/zinc/98/81/14/555988114.db2.gz JJCBFJDLALTPRT-UHFFFAOYSA-N 1 0 495.259 4.319 50 0 JIAARO CCn1c(CN2CC[NH+](C)CC2)nc2cc(NC(=O)COc3ccc(C(C)(C)C)cc3)ccc21 ZINC000022936145 555988520 /nfs/dbraw/zinc/98/85/20/555988520.db2.gz FYVFGTSNBGOTBL-UHFFFAOYSA-N 1 0 463.626 4.119 50 0 JIAARO O=C(NCCC[NH+]1CCC(Cc2ccccc2)CC1)C1CCN(c2nc3cccnc3s2)CC1 ZINC000015770238 555988800 /nfs/dbraw/zinc/98/88/00/555988800.db2.gz AWVYCTQNKIQOSK-UHFFFAOYSA-N 1 0 477.678 4.369 50 0 JIAARO Cc1cc(S(=O)(=O)Nc2ccc(C(=O)NC[C@H](c3ccco3)[NH+]3CCCCC3)cc2)ccc1F ZINC000012521194 555992795 /nfs/dbraw/zinc/99/27/95/555992795.db2.gz KOLUOIIZAYQYHK-HSZRJFAPSA-N 1 0 485.581 4.485 50 0 JIAARO Cc1nn(-c2ccccc2)c2sc(C(=O)NCCC[NH+]3CCN(c4ccc(F)cc4)CC3)cc12 ZINC000015821567 556010176 /nfs/dbraw/zinc/01/01/76/556010176.db2.gz WMESECOPUDQZGD-UHFFFAOYSA-N 1 0 477.609 4.477 50 0 JIAARO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)[C@@H](C)C1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 ZINC000015868582 556045762 /nfs/dbraw/zinc/04/57/62/556045762.db2.gz LWMXCQOFZGXXDH-REWPJTCUSA-N 1 0 452.643 4.427 50 0 JIAARO COc1ccc(-c2csc3nc(C)nc(N4CCC[N@H+](CC(=O)NC(C)(C)C)CC4)c23)cc1OC ZINC000012567495 556066909 /nfs/dbraw/zinc/06/69/09/556066909.db2.gz AVDWTCBTJHOUEE-UHFFFAOYSA-N 1 0 497.665 4.111 50 0 JIAARO COc1ccc([C@@H](CNC(=O)c2ccc(-n3c(C)nc4ccccc4c3=O)cc2)[NH+]2CCCC2)cc1 ZINC000023487119 556075295 /nfs/dbraw/zinc/07/52/95/556075295.db2.gz XTSMAHWXWUBXJC-HHHXNRCGSA-N 1 0 482.584 4.270 50 0 JIAARO Cc1c2cnn(CC(=O)NCCC[N@H+]3C[C@H](C)C[C@H](C)C3)c(=O)c2c(C)n1Cc1ccccc1Cl ZINC000015941260 556075949 /nfs/dbraw/zinc/07/59/49/556075949.db2.gz KBOWWYCEQKAFJH-KDURUIRLSA-N 1 0 498.071 4.001 50 0 JIAARO CCN1c2cc(C(=O)NCC[NH+](CC(C)C)CC(C)C)ccc2[S@](=O)c2ccccc2C1=O ZINC000015944143 556080131 /nfs/dbraw/zinc/08/01/31/556080131.db2.gz KVLFANHMDULWTB-XIFFEERXSA-N 1 0 469.651 4.177 50 0 JIAARO CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC[C@H](c3ccccc3)[NH+]3CCCC3)c2)cc1 ZINC000012738839 556107285 /nfs/dbraw/zinc/10/72/85/556107285.db2.gz FGARALGVTAZYHN-AREMUKBSSA-N 1 0 493.629 4.453 50 0 JIAARO COc1ccccc1[C@H](CNC(=O)[C@H](CCSC)NC(=O)c1ccccc1Cl)[NH+]1CCCC1 ZINC000023980732 556109740 /nfs/dbraw/zinc/10/97/40/556109740.db2.gz FJCKIFJIDGQLSF-VXKWHMMOSA-N 1 0 490.069 4.153 50 0 JIAARO COc1cccc([C@H](CNC(=O)c2csc(-c3cccc(OC)c3OC)n2)[NH+]2CCCC2)c1 ZINC000012921253 556139898 /nfs/dbraw/zinc/13/98/98/556139898.db2.gz RJOPSJAUPUWJEJ-NRFANRHFSA-N 1 0 467.591 4.403 50 0 JIAARO COc1ccc([C@H](CNC(=O)CCn2cnc3scc(-c4ccc(C)cc4)c3c2=O)[NH+](C)C)cc1 ZINC000012925263 556143413 /nfs/dbraw/zinc/14/34/13/556143413.db2.gz GAWGLMUNAHCQRD-QHCPKHFHSA-N 1 0 490.629 4.251 50 0 JIAARO O=c1cc(CN2CC[NH+](Cc3ccc(-c4ccccc4Cl)s3)CC2)nc2sccn21 ZINC000024764651 556152526 /nfs/dbraw/zinc/15/25/26/556152526.db2.gz JWBLVYGXEBBRCU-UHFFFAOYSA-N 1 0 457.024 4.456 50 0 JIAARO COc1cccc(-c2nc(C(=O)NCCC[NH+]3CCN(c4cccc(C)c4)CC3)cs2)c1OC ZINC000024812825 556156225 /nfs/dbraw/zinc/15/62/25/556156225.db2.gz SRIOPYJDMJMESM-UHFFFAOYSA-N 1 0 480.634 4.078 50 0 JIAARO CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)C[N@H+](C)[C@@H]2CCc3ccccc32)cc1 ZINC000024836173 556159077 /nfs/dbraw/zinc/15/90/77/556159077.db2.gz PZGOCFCTIVLPKG-RUZDIDTESA-N 1 0 463.603 4.065 50 0 JIAARO COc1ccc([C@@H](CNC(=O)[C@H](NC(=O)c2ccc(C)cc2)C(C)C)[NH+]2CCCCC2)cc1 ZINC000013073302 556272732 /nfs/dbraw/zinc/27/27/32/556272732.db2.gz JELMLJTYFHYRSF-JWQCQUIFSA-N 1 0 451.611 4.101 50 0 JIAARO CCOC(=O)c1c2c(sc1NC(=O)COC(=O)c1ccc(OC)cc1F)C(C)(C)[NH2+]C(C)(C)C2 ZINC000013109459 556308139 /nfs/dbraw/zinc/30/81/39/556308139.db2.gz IRWNPGGOSQPFJW-UHFFFAOYSA-N 1 0 492.569 4.027 50 0 JIAARO O=C(NCc1ccccc1C[NH+]1CCCCC1)c1nn(-c2ccccc2)c(=O)c2ccccc21 ZINC000013114261 556318491 /nfs/dbraw/zinc/31/84/91/556318491.db2.gz IYJJHSVGITWNDG-UHFFFAOYSA-N 1 0 452.558 4.302 50 0 JIAARO CCOC(=O)C1CCN(c2nc(-c3cc(C)cs3)ccc2C(=O)NC[C@@H]2CCC[N@@H+]2CC)CC1 ZINC000019301114 556339382 /nfs/dbraw/zinc/33/93/82/556339382.db2.gz RKOXLZUFPISXEZ-FQEVSTJZSA-N 1 0 484.666 4.112 50 0 JIAARO CSc1ncc(CN2CCC[C@@H]([NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)cn1 ZINC000019335219 556342907 /nfs/dbraw/zinc/34/29/07/556342907.db2.gz LVUZPZDVMXWDRG-HXUWFJFHSA-N 1 0 451.562 4.004 50 0 JIAARO CCOc1ccc([C@@H]([NH2+]CC(=O)N2CCN(c3ccc(C(C)=O)cc3F)CC2)C(C)C)cc1OCC ZINC000029150555 556348186 /nfs/dbraw/zinc/34/81/86/556348186.db2.gz WQPNCCIBYSELLN-NDEPHWFRSA-N 1 0 499.627 4.461 50 0 JIAARO CC1CC[NH+](Cc2ccc(CNC(=O)c3ccc(CS(=O)(=O)c4ccccc4)o3)cc2)CC1 ZINC000029342189 556350753 /nfs/dbraw/zinc/35/07/53/556350753.db2.gz UZGRWXLOOGBFPJ-UHFFFAOYSA-N 1 0 466.603 4.415 50 0 JIAARO CC[NH+]1CCN(c2ccc(NC(=O)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)c(C)c2)CC1 ZINC000029376532 556351353 /nfs/dbraw/zinc/35/13/53/556351353.db2.gz NIRLLWKQONDOPB-UHFFFAOYSA-N 1 0 496.608 4.329 50 0 JIAARO COc1ccc(C[N@H+](C)C[C@@H](O)COC(c2ccccc2)c2ccccc2)c(OC)c1OC ZINC000013135804 556366473 /nfs/dbraw/zinc/36/64/73/556366473.db2.gz PHDGPLDNPCUCGA-HSZRJFAPSA-N 1 0 451.563 4.311 50 0 JIAARO COc1ccc(C[N@H+](C)C[C@H](O)COC(c2ccccc2)c2ccccc2)c(OC)c1OC ZINC000013135805 556366560 /nfs/dbraw/zinc/36/65/60/556366560.db2.gz PHDGPLDNPCUCGA-QHCPKHFHSA-N 1 0 451.563 4.311 50 0 JIAARO CCOC(=O)c1cnn(-c2ccc(C(=O)NC[C@@H](c3ccsc3)[NH+](C)C)cc2)c1C(F)(F)F ZINC000030636956 556369024 /nfs/dbraw/zinc/36/90/24/556369024.db2.gz IMVHPGZFHFRFOL-SFHVURJKSA-N 1 0 480.512 4.162 50 0 JIAARO Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc(Br)cc1)N(CCC[NH+](C)C)C3=O ZINC000032593440 556447613 /nfs/dbraw/zinc/44/76/13/556447613.db2.gz GJGVFQNIRDFFJE-HXUWFJFHSA-N 1 0 455.352 4.361 50 0 JIAARO C[NH+]1CCC2(CC1)C[C@H](NC(=O)[C@H]1CCCN(C(=O)c3ccc(Cl)cc3)C1)c1ccccc1O2 ZINC000032678758 556470160 /nfs/dbraw/zinc/47/01/60/556470160.db2.gz FCTZOKMACCURIP-REWPJTCUSA-N 1 0 482.024 4.297 50 0 JIAARO CSCC[C@H](NC(=O)c1ccccc1)C(=O)NCc1ccc(C[NH+]2CCC(C)CC2)cc1 ZINC000032769722 556489716 /nfs/dbraw/zinc/48/97/16/556489716.db2.gz GCUGCYMHJPNDPX-DEOSSOPVSA-N 1 0 453.652 4.086 50 0 JIAARO COc1ccccc1N1CC[NH+](CCCNC(=O)c2c3ccccc3nnc2-c2ccccc2)CC1 ZINC000032953202 556568405 /nfs/dbraw/zinc/56/84/05/556568405.db2.gz WBLUYRGEBQJSMW-UHFFFAOYSA-N 1 0 481.600 4.248 50 0 JIAARO O[C@H](C[NH2+]C[C@@H]1CCCO1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 ZINC000008677253 562950636 /nfs/dbraw/zinc/95/06/36/562950636.db2.gz LAQAENADPYABIU-CVEARBPZSA-N 1 0 482.216 4.449 50 0 aggregator JIAARO COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)NC[C@H](c2ccc(OC)cc2)[NH+](C)C)cc1 ZINC000008825732 562954963 /nfs/dbraw/zinc/95/49/63/562954963.db2.gz SZRWUQVACAZGHO-KJHJDATOSA-N 1 0 473.573 4.388 50 0 JIAARO CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CC[N@@H+]3CCC[C@H]3C1)c1ccccc1CC2 ZINC000019371884 563014954 /nfs/dbraw/zinc/01/49/54/563014954.db2.gz CGUZVNGKGNOPPX-QHCPKHFHSA-N 1 0 462.594 4.188 50 0 JIAARO CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CC[N@@H+]3CCC[C@@H]3C1)c1ccccc1CC2 ZINC000020790358 563016505 /nfs/dbraw/zinc/01/65/05/563016505.db2.gz CGUZVNGKGNOPPX-HSZRJFAPSA-N 1 0 462.594 4.188 50 0 JIAARO Cc1cc(C)c2c(nn3c2nc(C)cc3N2CC[NH+](CCOc3ccc(Cl)cc3)CC2)n1 ZINC000054284468 569589691 /nfs/dbraw/zinc/58/96/91/569589691.db2.gz UPBRPVCRIGFIQS-UHFFFAOYSA-N 1 0 450.974 4.057 50 0 JIAARO COC(=O)c1sc2nc(C[N@H+](C)[C@H]3CCOC3)ccc2c1NC(=O)c1ccc(C)cc1C ZINC000055309236 569591519 /nfs/dbraw/zinc/59/15/19/569591519.db2.gz FVQJLMKQKURXIL-KRWDZBQOSA-N 1 0 453.564 4.173 50 0 JIAARO CCOC(=O)c1ccc(N2CC[NH+](Cc3ccccc3)CC2)c(NC(=O)COc2ccccc2)c1 ZINC000057222937 569594751 /nfs/dbraw/zinc/59/47/51/569594751.db2.gz BGLOLZFGUYBBJH-UHFFFAOYSA-N 1 0 473.573 4.203 50 0 JIAARO COC(=O)c1ccc(N2CC[NH+](Cc3ccccc3)CC2)c(NC(=O)c2ccc(OC)cc2)c1 ZINC000057222711 569594763 /nfs/dbraw/zinc/59/47/63/569594763.db2.gz XHBKLYDKLDZIMV-UHFFFAOYSA-N 1 0 459.546 4.056 50 0 JIAARO Cc1ccc(OCC(=O)Nc2ccc3c(c2)nc(CC[NH+]2CCN(c4ccccc4)CC2)n3C)cc1 ZINC000057264358 569595107 /nfs/dbraw/zinc/59/51/07/569595107.db2.gz YQCCIVUTVBIONI-UHFFFAOYSA-N 1 0 483.616 4.264 50 0 JIAARO CCOC(=O)c1c(C)c(C(=O)NC)sc1NC(=O)C[NH2+][C@@H](Cc1ccccc1)c1ccccc1 ZINC000057289932 569595631 /nfs/dbraw/zinc/59/56/31/569595631.db2.gz OVHVEXLWQLQGKY-FQEVSTJZSA-N 1 0 479.602 4.105 50 0 JIAARO C[C@@H]([NH2+]CC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc(Cl)cc1 ZINC000057315379 569596963 /nfs/dbraw/zinc/59/69/63/569596963.db2.gz UULMKNINNBXLSM-QGZVFWFLSA-N 1 0 450.004 4.194 50 0 JIAARO Cc1ccc(-n2nnnc2SCC(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4)CC3)cc2)cc1 ZINC000057315404 569597018 /nfs/dbraw/zinc/59/70/18/569597018.db2.gz STOWHOHBWAPPIA-UHFFFAOYSA-N 1 0 499.644 4.024 50 0 JIAARO O=C(CN1CCC[C@H](C[NH+]2CCN(c3ccccn3)CC2)C1)Nc1ccccc1-c1ccccc1 ZINC000058146814 569602079 /nfs/dbraw/zinc/60/20/79/569602079.db2.gz HGZBJGZKJAOEAD-XMMPIXPASA-N 1 0 469.633 4.221 50 0 JIAARO CCC[NH+]1CCN(CCCNC(=O)CCc2cn(-c3ccccc3)nc2-c2ccc(C)cc2)CC1 ZINC000032974947 569606034 /nfs/dbraw/zinc/60/60/34/569606034.db2.gz DNVUMPWNTUYWLP-UHFFFAOYSA-N 1 0 473.665 4.314 50 0 JIAARO COc1ccc(-c2nc(CC(=O)NC[C@H](c3cccs3)[NH+]3CCCC3)cs2)cc1OC ZINC000032983809 569607062 /nfs/dbraw/zinc/60/70/62/569607062.db2.gz UWCYQRBDBICFDO-GOSISDBHSA-N 1 0 457.621 4.385 50 0 JIAARO Cc1ccc(C(=O)[C@@H]2[C@H]3CCC[N@@H+]3[C@@]3(c4cc(C)ccc4NC3=O)[C@]23c2ccccc2NC3=O)cc1 ZINC000061999503 569609993 /nfs/dbraw/zinc/60/99/93/569609993.db2.gz PICJIFBNVOJSFY-LPKQAODOSA-N 1 0 477.564 4.318 50 0 biogenic JIAARO Clc1ccc(OCC[NH+]2CCN(c3nc4ccccc4c4nc(-c5cccnc5)nn43)CC2)cc1 ZINC000063494567 569615272 /nfs/dbraw/zinc/61/52/72/569615272.db2.gz XGKMNALBJQSREB-UHFFFAOYSA-N 1 0 485.979 4.194 50 0 JIAARO Cc1ccc(C[NH+]2CCC(CNC(=O)c3cc(=O)n4c5cc(C)c(C)cc5nc4s3)CC2)cc1 ZINC000033009102 569615901 /nfs/dbraw/zinc/61/59/01/569615901.db2.gz RSFHFOBGBHIPFH-UHFFFAOYSA-N 1 0 474.630 4.476 50 0 JIAARO Cc1ccc(-c2nc3sc(N(C)CC(=O)NCC[C@H](C)[NH+]4CCCC4)nn3c2NC(C)(C)C)cc1 ZINC000064704164 569624726 /nfs/dbraw/zinc/62/47/26/569624726.db2.gz WWDSJDCNHSFBNO-IBGZPJMESA-N 1 0 497.713 4.403 50 0 JIAARO Cn1c(C(=O)NCCC[NH+]2CCC(Cc3ccccc3)CC2)cc2c1c1ccccc1oc2=O ZINC000064838989 569637323 /nfs/dbraw/zinc/63/73/23/569637323.db2.gz GCFSIOKTVOYPDA-UHFFFAOYSA-N 1 0 457.574 4.359 50 0 JIAARO Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccccc2)[C@@]2(c3ccccc3NC2=O)[C@H]2CCC[N@@H+]21 ZINC000034257912 569639875 /nfs/dbraw/zinc/63/98/75/569639875.db2.gz JOPUQPAPCXEEHS-AHFVTIBXSA-N 1 0 463.537 4.010 50 0 JIAARO CN(C)c1nc(N2CC[NH+](C3CCCCC3)CC2)nc2c1CN(C(=O)Nc1cccc(Cl)c1)CC2 ZINC000034676909 569641758 /nfs/dbraw/zinc/64/17/58/569641758.db2.gz RJBDTNVZPVUMGZ-UHFFFAOYSA-N 1 0 498.075 4.241 50 0 JIAARO O=C(COc1ccccc1)Nc1ccc(N2CCC[N@@H+](Cc3ccccc3Cl)CC2)nc1 ZINC000034681974 569643742 /nfs/dbraw/zinc/64/37/42/569643742.db2.gz DIUICBQBAVCRJQ-UHFFFAOYSA-N 1 0 450.970 4.465 50 0 JIAARO CC[N@H+](CCNC(=O)[C@@H]1CCCN(c2ncc(-c3ccc(F)cc3)cn2)C1)Cc1ccccc1 ZINC000065023188 569649794 /nfs/dbraw/zinc/64/97/94/569649794.db2.gz JJEFYGHMSKQLNG-HSZRJFAPSA-N 1 0 461.585 4.137 50 0 JIAARO CC[NH+]1CCN(CCNC(=O)c2ccc(-c3c(-c4ccc(F)cc4)ncn3C3CCCC3)o2)CC1 ZINC000065054985 569653866 /nfs/dbraw/zinc/65/38/66/569653866.db2.gz MNVSXNVUSBBUTO-UHFFFAOYSA-N 1 0 479.600 4.432 50 0 JIAARO CCCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CC[NH+](CC)CC1)C(=O)NC(C)(C)C ZINC000034835804 569665097 /nfs/dbraw/zinc/66/50/97/569665097.db2.gz LBGNQLKBWNORHB-UHFFFAOYSA-N 1 0 458.626 4.182 50 0 JIAARO CCc1nn(-c2ccc(F)cc2)c(N2CC[NH+](CC)CC2)c1CN(CC)Cc1cccn1C ZINC000034836359 569665349 /nfs/dbraw/zinc/66/53/49/569665349.db2.gz HAMMYLXJKVNTGW-UHFFFAOYSA-N 1 0 452.622 4.076 50 0 JIAARO CCc1nn(-c2ccc(F)cc2)c(N2CC[NH+](CC)CC2)c1CN(CC)Cc1ccc(O)cc1 ZINC000034836354 569665355 /nfs/dbraw/zinc/66/53/55/569665355.db2.gz OXZSCIRSMMDWQK-UHFFFAOYSA-N 1 0 465.617 4.443 50 0 JIAARO CC[NH+]1CCN(c2c(CN(CCOC)Cc3cccs3)c(C)nn2-c2ccc(F)cc2)CC1 ZINC000034836430 569665766 /nfs/dbraw/zinc/66/57/66/569665766.db2.gz QRNVBORWOIYOMK-UHFFFAOYSA-N 1 0 471.646 4.172 50 0 JIAARO COC(=O)c1ccc2c(c1)nc(N1CC[NH+](C3CCCCC3)CC1)n(-c1ccc(F)c(Cl)c1)c2=O ZINC000065306622 569672194 /nfs/dbraw/zinc/67/21/94/569672194.db2.gz OKFOWYSQUUFCBC-UHFFFAOYSA-N 1 0 498.986 4.420 50 0 JIAARO C[NH+](C)CCN(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)C1CCCCC1 ZINC000034921481 569672338 /nfs/dbraw/zinc/67/23/38/569672338.db2.gz QJYZPFBEMJXTIZ-UHFFFAOYSA-N 1 0 462.587 4.064 50 0 JIAARO COc1ccc(C2=NC3(CC[NH+](C)CC3)N=C2SCC(=O)Nc2cc(Cl)ccc2OC)cc1 ZINC000035372847 569683222 /nfs/dbraw/zinc/68/32/22/569683222.db2.gz FYCIXQODGUNEBH-UHFFFAOYSA-N 1 0 487.025 4.352 50 0 JIAARO CC[NH+]1CCC2(CC1)N=C(SCC(=O)Nc1ccc3c(c1)OCCO3)C(c1ccc(C)cc1)=N2 ZINC000035372999 569683456 /nfs/dbraw/zinc/68/34/56/569683456.db2.gz JONGTTGXCYGGBM-UHFFFAOYSA-N 1 0 478.618 4.151 50 0 JIAARO CCOc1ccc(NC(=O)CSC2=NC3(CC[NH+](C)CC3)N=C2c2ccc(C)cc2)cc1 ZINC000035372966 569683562 /nfs/dbraw/zinc/68/35/62/569683562.db2.gz VMFAPAWWXVMUEW-UHFFFAOYSA-N 1 0 450.608 4.389 50 0 JIAARO Cc1cccc(-c2ccc(N3CCC[C@@H](C(=O)NCCC[N@@H+](C)Cc4ccccc4)C3)nn2)c1 ZINC000035398263 569688859 /nfs/dbraw/zinc/68/88/59/569688859.db2.gz JRJPICXAIUBSKI-RUZDIDTESA-N 1 0 457.622 4.307 50 0 JIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)C1CCN(c2ccc(-c3cccc(F)c3)nn2)CC1 ZINC000035398613 569689009 /nfs/dbraw/zinc/68/90/09/569689009.db2.gz IXGISYABNSFRQM-UHFFFAOYSA-N 1 0 473.596 4.280 50 0 JIAARO Cc1ccc(Cn2c3cc(C(=O)NC4CC[NH+](Cc5ccccc5)CC4)ccc3oc2=O)cc1 ZINC000035422110 569692612 /nfs/dbraw/zinc/69/26/12/569692612.db2.gz IXZRZEXFAIUKRY-UHFFFAOYSA-N 1 0 455.558 4.346 50 0 JIAARO Cc1ccc(-c2nccc(N3CCC[C@H](C(=O)NC4CC[NH+](Cc5ccccc5)CC4)C3)n2)cc1 ZINC000035422804 569692830 /nfs/dbraw/zinc/69/28/30/569692830.db2.gz SPSBWECIUPJJOQ-VWLOTQADSA-N 1 0 469.633 4.449 50 0 JIAARO Cc1nn(-c2ccccc2)c(C)c1NC(=O)CC[NH+]1CCC(NC(=O)CCc2ccccc2)CC1 ZINC000069926238 569693946 /nfs/dbraw/zinc/69/39/46/569693946.db2.gz JIDXRLMOWUMTLZ-UHFFFAOYSA-N 1 0 473.621 4.031 50 0 JIAARO CC[NH+]1CCN(Cc2ccc(CNC(=O)c3cnn(-c4ccccc4C)c3C3CC3)cc2)CC1 ZINC000070020228 569694871 /nfs/dbraw/zinc/69/48/71/569694871.db2.gz JPJBBBPSNRQEPM-UHFFFAOYSA-N 1 0 457.622 4.126 50 0 JIAARO Cc1ccc(Cn2c(C[NH+]3CCC(C(=O)NCCc4c[nH]cn4)CC3)cc3ccccc32)cc1 ZINC000035451494 569696824 /nfs/dbraw/zinc/69/68/24/569696824.db2.gz GTFQBWZRZXGUSD-UHFFFAOYSA-N 1 0 455.606 4.292 50 0 JIAARO CCOC(=O)c1c(NC(=O)CCN2CC[NH+](C)CC2)sc(C)c1-c1ccc(Cl)cc1 ZINC000035586328 569705008 /nfs/dbraw/zinc/70/50/08/569705008.db2.gz VEXYGAZZKCWFSI-UHFFFAOYSA-N 1 0 450.004 4.130 50 0 JIAARO O=C(CSc1ccc2ccccc2c1)N1CCC[C@@H](C[NH+]2CCN(c3ccccn3)CC2)C1 ZINC000084606049 569709398 /nfs/dbraw/zinc/70/93/98/569709398.db2.gz BTOSESRJUKMIQZ-QFIPXVFZSA-N 1 0 460.647 4.388 50 0 JIAARO Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000035843247 569714357 /nfs/dbraw/zinc/71/43/57/569714357.db2.gz ANFRBLULAUNXFI-YQYRJILISA-N 1 0 489.881 4.098 50 0 JIAARO COc1cc(C(=O)Nc2ccc(C(=O)NC[C@@H]3CCC[N@@H+]4CCCC[C@H]34)cc2)cc2c1OCCCO2 ZINC000085877463 569716033 /nfs/dbraw/zinc/71/60/33/569716033.db2.gz DGQBBEZNTFBVLE-NZQKXSOJSA-N 1 0 493.604 4.103 50 0 biogenic JIAARO Cc1cccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)N[C@@H]3CCC[C@@H]([NH+](C)C)C3)c2)c1 ZINC000095408059 569723088 /nfs/dbraw/zinc/72/30/88/569723088.db2.gz UBVXGHWHQGQKGF-SJLPKXTDSA-N 1 0 450.004 4.052 50 0 JIAARO C[NH+]1CCN(Cc2ccc(C(=O)Nc3cccc(Cc4nccc(-c5cccnc5)n4)c3)cc2)CC1 ZINC000095913223 569729408 /nfs/dbraw/zinc/72/94/08/569729408.db2.gz UPKQENYURPPJJF-UHFFFAOYSA-N 1 0 478.600 4.129 50 0 JIAARO COc1cc(-c2cc(CN(CC[NH+](C)C)C(=O)c3ccc(Cl)cc3)no2)cc(OC)c1OC ZINC000036012589 569748324 /nfs/dbraw/zinc/74/83/24/569748324.db2.gz MDHGRZRLDZVEEH-UHFFFAOYSA-N 1 0 473.957 4.225 50 0 JIAARO CCC[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)C[C@H](O)CN1CCOCC1 ZINC000036316314 569762552 /nfs/dbraw/zinc/76/25/52/569762552.db2.gz DVHBOCKQGFDNKA-XMMPIXPASA-N 1 0 478.637 4.132 50 0 JIAARO Cc1ccccc1Cc1c(C)nc(-c2ccccc2)nc1N1CCN(C[C@H](O)C[NH+]2CCCCC2)CC1 ZINC000036340160 569763550 /nfs/dbraw/zinc/76/35/50/569763550.db2.gz LCZHRGGYTNUJEF-MUUNZHRXSA-N 1 0 499.703 4.320 50 0 JIAARO Cc1nc(-c2ccccc2)nc(N2CC[NH+](C[C@@H](O)COC(C)C)CC2)c1Cc1ccccc1F ZINC000036340389 569763676 /nfs/dbraw/zinc/76/36/76/569763676.db2.gz UEGUJRDKEIGINT-XMMPIXPASA-N 1 0 478.612 4.090 50 0 JIAARO COCC[NH+]1CCN(c2nc3nn(-c4ccccc4Cl)c(N)c3c(-c3cccc(Cl)c3)n2)CC1 ZINC000037359471 569783930 /nfs/dbraw/zinc/78/39/30/569783930.db2.gz SQEGOWMOCICLEB-UHFFFAOYSA-N 1 0 498.418 4.140 50 0 JIAARO Nc1c2c(nn1Cc1ccccc1)nc(NCC[NH+]1CCCCC1)nc2-c1cc(F)ccc1F ZINC000037376812 569784449 /nfs/dbraw/zinc/78/44/49/569784449.db2.gz OSKRQXYIDHSTQD-UHFFFAOYSA-N 1 0 463.536 4.300 50 0 JIAARO CC[C@H](C(=O)NCC[NH+](C)C)N(c1nc(-c2ccc(OC)cc2)cs1)c1ccc(OC)cc1 ZINC000037439281 569790538 /nfs/dbraw/zinc/79/05/38/569790538.db2.gz PIOJTKQEQQMOPV-HSZRJFAPSA-N 1 0 468.623 4.422 50 0 JIAARO CC[C@@H](C)[N@H+](CCNC(=O)[C@H](CC)n1c2ccccc2c2nc(=O)cc(C)n21)C1CCCCC1 ZINC000103705162 569837247 /nfs/dbraw/zinc/83/72/47/569837247.db2.gz UUWVEWGVCGHKCK-XXBNENTESA-N 1 0 465.642 4.458 50 0 JIAARO C[C@H]1CCCC[N@@H+]1CCCNC(=O)[C@H](C1CCCC1)N1CCN(C(=O)c2ccccc2Cl)CC1 ZINC000105000607 569848876 /nfs/dbraw/zinc/84/88/76/569848876.db2.gz OVAKCEBGXRURCR-OFVILXPXSA-N 1 0 489.104 4.037 50 0 JIAARO COc1ccccc1Oc1c(CN(C[C@H](C)O)C[C@@H]2CCCO2)c(C)nn1-c1ccccc1 ZINC000105001640 569848994 /nfs/dbraw/zinc/84/89/94/569848994.db2.gz HCRMTLFSRKKSKQ-UGKGYDQZSA-N 1 0 451.567 4.343 50 0 JIAARO CC(C)N(C)c1onc(-c2ccccc2)c1C[N@H+](CCN1CCOCC1)C[C@@H](O)c1ccccc1 ZINC000104999144 569849040 /nfs/dbraw/zinc/84/90/40/569849040.db2.gz YOYVDHFGCZQYQF-AREMUKBSSA-N 1 0 478.637 4.054 50 0 JIAARO CCOc1ccc([C@H](C)[NH2+]CC(=O)N(CC(=O)Nc2ccccc2)Cc2ccco2)cc1OCC ZINC000049590302 569849436 /nfs/dbraw/zinc/84/94/36/569849436.db2.gz COUYOYTUFPMNEQ-FQEVSTJZSA-N 1 0 479.577 4.395 50 0 JIAARO COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(F)cc3)C[C@@H]1[C@@H](C(=O)NCCc1ccccc1)C2 ZINC000169677582 569868815 /nfs/dbraw/zinc/86/88/15/569868815.db2.gz SKNLHKRSODLHIS-XTEPFMGCSA-N 1 0 473.592 4.056 50 0 JIAARO COCCN1C(=O)c2ccccc2[C@H](C(=O)NCCC[N@H+]2[C@H](C)CCC[C@@H]2C)[C@@H]1c1cccs1 ZINC000169782374 569872521 /nfs/dbraw/zinc/87/25/21/569872521.db2.gz WGMHWVUUOFANCR-IKVMQTKTSA-N 1 0 483.678 4.444 50 0 JIAARO CCCC[N@H+](CC)CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(CCOC)[C@H]1c1cccs1 ZINC000230076274 570044431 /nfs/dbraw/zinc/04/44/31/570044431.db2.gz NACLZDDCXPCEKE-RPWUZVMVSA-N 1 0 471.667 4.304 50 0 JIAARO COC(=O)c1c(C)c(C)sc1N1C(=O)[C@H]2[C@H](C(=O)C(C)(C)C)N3C=Cc4ccccc4[C@@H]3[C@H]2C1=O ZINC000245310307 570063224 /nfs/dbraw/zinc/06/32/24/570063224.db2.gz ICVOBUZHHHQLHR-DOIPELPJSA-N 1 0 492.597 4.282 50 0 JIAARO C[C@H]1CN(C(=O)CN2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)C1CCCC1 ZINC000245328016 570065505 /nfs/dbraw/zinc/06/55/05/570065505.db2.gz MPEDSDRUMRIBQH-AVRWGWEMSA-N 1 0 469.626 4.084 50 0 JIAARO COCC(=O)N(CC(C)C)C[C@H]1C[N@H+](Cc2ccc(F)c(F)c2)C[C@H]1c1cccc(OC)c1 ZINC000245328350 570065656 /nfs/dbraw/zinc/06/56/56/570065656.db2.gz NWQJAMHPFZQESU-GGAORHGYSA-N 1 0 460.565 4.320 50 0 JIAARO CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)noc1N1CCCC[C@H]1C)C[C@H]1CCCO1 ZINC000245330384 570066730 /nfs/dbraw/zinc/06/67/30/570066730.db2.gz XXRCPFYLRVCLPP-YMPZKCBVSA-N 1 0 457.615 4.099 50 0 JIAARO COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3[C@@H]3c4ccccc4C=CN32)cc1OC ZINC000247919285 570071238 /nfs/dbraw/zinc/07/12/38/570071238.db2.gz NUPSAUAXFWWNEM-XDZXDJIYSA-N 1 0 494.547 4.098 50 0 JIAARO COc1ccccc1N1CCN(C(=O)[C@H]2CCC[N@H+](Cc3nc4ccccc4n3C(C)C)C2)CC1 ZINC000248139753 570075283 /nfs/dbraw/zinc/07/52/83/570075283.db2.gz BMAMLFSICSYNAC-QFIPXVFZSA-N 1 0 475.637 4.187 50 0 JIAARO COc1cccc(C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(c4cccc(C)c4NC3=O)[C@@]23c2ccccc2NC3=O)c1 ZINC000248330742 570077771 /nfs/dbraw/zinc/07/77/71/570077771.db2.gz GFPWAQIHWBGSEM-XCUDZRBYSA-N 1 0 493.563 4.018 50 0 JIAARO Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@H]2[C@@H]2CCC[N@@H+]21 ZINC000248335763 570077894 /nfs/dbraw/zinc/07/78/94/570077894.db2.gz NJXYULHSTSKAPV-GSRZOBFVSA-N 1 0 470.356 4.041 50 0 JIAARO CCn1c(C[N@@H+]2CCC[C@@H](C(=O)NCc3ccc(Br)cc3)C2)nc2ccccc21 ZINC000249682816 570078452 /nfs/dbraw/zinc/07/84/52/570078452.db2.gz COAJBTREZTZKON-GOSISDBHSA-N 1 0 455.400 4.347 50 0 JIAARO CC(=O)O[C@@H]1CC[C@@]2(C)[C@H]3C[C@@H]4[C@@H](CC[C@@H]5[C@H]4C[N@H+]4C[C@@H](C)CC[C@H]4[C@@]5(C)O)[C@H]3CC(=O)[C@H]2C1 ZINC000253388624 570095477 /nfs/dbraw/zinc/09/54/77/570095477.db2.gz LCJGVSFMDQXVDC-ODLFZBNPSA-N 1 0 471.682 4.457 50 0 JIAARO COc1cc2cc(C[NH2+]Cc3c(C)nn(C)c3C)c(=O)n(Cc3ccc(C)cc3)c2cc1OC ZINC000299795866 570177161 /nfs/dbraw/zinc/17/71/61/570177161.db2.gz NPOSVJHNHLYKLJ-UHFFFAOYSA-N 1 0 460.578 4.016 50 0 JIAARO Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCC[N@H+](Cc3ccccc3)C(C)C)cc2)cc1 ZINC000003051297 194219049 /nfs/dbraw/zinc/21/90/49/194219049.db2.gz JEJWQCTZDAJWOX-UHFFFAOYSA-N 1 0 479.646 4.114 50 0 JIAARO C[NH+](C)CCCNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(Cl)ccc2Cl)c1 ZINC000003320011 194280646 /nfs/dbraw/zinc/28/06/46/194280646.db2.gz OQAVLZFXYJXHGV-UHFFFAOYSA-N 1 0 464.802 4.129 50 0 JIAARO CC[NH+](CC)CCNC(=O)c1ccc(NC(=O)c2c(C)nn(-c3ccc(F)cc3)c2Cl)cc1 ZINC000003448908 194328163 /nfs/dbraw/zinc/32/81/63/194328163.db2.gz DFCXYORPPOETEN-UHFFFAOYSA-N 1 0 471.964 4.297 50 0 JIAARO O=C(NCCC[NH+]1CCCCC1)[C@]1(O)c2ccccc2NC(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000003670309 194357917 /nfs/dbraw/zinc/35/79/17/194357917.db2.gz MXKMKPBRUIFLAD-HSZRJFAPSA-N 1 0 477.392 4.183 50 0 JIAARO C[NH+](C)CCN(C(=O)c1ccc(Br)s1)c1nc2cc3c(cc2s1)OCCO3 ZINC000009604069 194807174 /nfs/dbraw/zinc/80/71/74/194807174.db2.gz HNZSZLUCXZSHGI-UHFFFAOYSA-N 1 0 468.398 4.100 50 0 JIAARO O=C(C[NH+]1CCC(C(=O)Nc2ccccc2O)CC1)N(Cc1ccccc1)Cc1ccccc1 ZINC000009869107 195005177 /nfs/dbraw/zinc/00/51/77/195005177.db2.gz BATQKFXFXKQACT-UHFFFAOYSA-N 1 0 457.574 4.272 50 0 JIAARO C[N@H+](CCNC(=O)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1)C1CCCCC1 ZINC000009963306 195040032 /nfs/dbraw/zinc/04/00/32/195040032.db2.gz OSTILMIVDQDYGV-UHFFFAOYSA-N 1 0 483.428 4.010 50 0 JIAARO COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC(=S)NC[C@@H](c2ccccc2)[NH+](C)C)cc1 ZINC000012644018 195072890 /nfs/dbraw/zinc/07/28/90/195072890.db2.gz VDNCVHCARZUCEK-VWLOTQADSA-N 1 0 499.640 4.455 50 0 JIAARO COc1cccc([C@H](CNC(=O)[C@H](NC(=O)c2ccc(Cl)cc2)C(C)C)[NH+]2CCCC2)c1 ZINC000012729670 195098475 /nfs/dbraw/zinc/09/84/75/195098475.db2.gz GVTIRXCNVMOAQV-XZOQPEGZSA-N 1 0 458.002 4.056 50 0 JIAARO Cc1cccc(NS(=O)(=O)c2ccc(C(=O)NC[C@H](c3cccc(F)c3)[NH+](C)C)cc2)c1C ZINC000012735225 195100150 /nfs/dbraw/zinc/10/01/50/195100150.db2.gz ARAPWDMIQWUHFR-XMMPIXPASA-N 1 0 469.582 4.276 50 0 JIAARO COc1ccc(C(=O)N[C@H](C(=O)NC[C@@H](c2ccccc2Cl)[NH+]2CCCC2)C(C)C)cc1 ZINC000012756668 195108773 /nfs/dbraw/zinc/10/87/73/195108773.db2.gz KNXPZRYYWINKFQ-GOTSBHOMSA-N 1 0 458.002 4.056 50 0 JIAARO COc1ccc(OC)c(-c2nn(-c3ccccc3)cc2C(=O)NCC[NH+](C(C)C)C(C)C)c1 ZINC000012774552 195119659 /nfs/dbraw/zinc/11/96/59/195119659.db2.gz ISZGVVFLQTZYKV-UHFFFAOYSA-N 1 0 450.583 4.405 50 0 JIAARO COc1ccc([C@@H](CNC(=O)CCNC(=O)c2ccc(C(C)(C)C)cc2)[NH+]2CCCC2)cc1 ZINC000012792885 195133536 /nfs/dbraw/zinc/13/35/36/195133536.db2.gz ACEJTVLQIVVNQF-XMMPIXPASA-N 1 0 451.611 4.066 50 0 JIAARO O=C(NCCN1CC[NH+](Cc2ccccc2)CC1)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1)S2 ZINC000020737312 195213704 /nfs/dbraw/zinc/21/37/04/195213704.db2.gz RSMUSAOWKRMARY-DIBXZPPDSA-N 1 0 498.652 4.320 50 0 JIAARO Cc1cccc(-n2ncc(C(=O)N3CCN(c4ccc(C)cc4C)CC3)c2C2CC[NH2+]CC2)c1 ZINC000020940907 195255180 /nfs/dbraw/zinc/25/51/80/195255180.db2.gz YOKYYPVQQGMTRO-UHFFFAOYSA-N 1 0 457.622 4.227 50 0 JIAARO CCOC(=O)C[C@H](NC(=O)NCc1c2c(sc1-n1cccc1)C[N@@H+](CC)CC2)c1ccccc1 ZINC000020927508 195249521 /nfs/dbraw/zinc/24/95/21/195249521.db2.gz YXMWYAOZMDJJDL-QFIPXVFZSA-N 1 0 480.634 4.411 50 0 JIAARO Cc1oc(-c2ccc(C(=O)NCC[NH+]3CCCCC3)cc2)nc1C[S@@](=O)c1ccc(C)cc1 ZINC000021161808 195287538 /nfs/dbraw/zinc/28/75/38/195287538.db2.gz SYQJZPHJZSMVMU-XIFFEERXSA-N 1 0 465.619 4.482 50 0 JIAARO O=C1N[C@@]2(CCC[N@H+](Cc3ccccc3)C2)C(=O)N1Cc1coc(-c2ccc(Cl)cc2)n1 ZINC000058266580 195375597 /nfs/dbraw/zinc/37/55/97/195375597.db2.gz BKEGURDYMHCNIV-XMMPIXPASA-N 1 0 450.926 4.082 50 0 JIAARO CC(=O)Nc1ccc(OC[C@H](O)C[NH+]2CCC(C(=O)c3ccc(CC(C)C)cc3)CC2)cc1 ZINC000058934383 195386507 /nfs/dbraw/zinc/38/65/07/195386507.db2.gz HSNLWBZRQRGNFZ-RUZDIDTESA-N 1 0 452.595 4.178 50 0 JIAARO CC(C)(C)C(=O)N1CCC([NH+]2CCC(C(=O)N3CCC(Cc4ccccc4)CC3)CC2)CC1 ZINC000034912363 518559657 /nfs/dbraw/zinc/55/96/57/518559657.db2.gz GUNWVMQHCOXABR-UHFFFAOYSA-N 1 0 453.671 4.217 50 0 JIAARO CC(C)CC[N@@H+](Cc1c(-c2ccccc2)noc1N1CCOCC1)C[C@H](O)COCc1ccco1 ZINC000036149209 519652377 /nfs/dbraw/zinc/65/23/77/519652377.db2.gz MIJJKRHTNYJLRE-QHCPKHFHSA-N 1 0 483.609 4.197 50 0 JIAARO CC(C)CC[C@@]1(C2CCN(C(=O)c3cccc(-c4ccco4)c3)CC2)NC(=O)N(CC[NH+](C)C)C1=O ZINC000014888938 519688143 /nfs/dbraw/zinc/68/81/43/519688143.db2.gz HLTHZASUIFPKOA-NDEPHWFRSA-N 1 0 494.636 4.087 50 0 JIAARO CC(C)[C@H]([NH2+]C[C@H](O)COCc1ccccc1)c1nc(-c2ccc(Br)cc2)no1 ZINC000036155021 519821009 /nfs/dbraw/zinc/82/10/09/519821009.db2.gz UPRGPGQNLZYJLK-PMACEKPBSA-N 1 0 460.372 4.364 50 0 JIAARO CCN(CC)C(=O)[C@@H]1CCC[N@H+](Cc2ccc3c(c2)CN(Cc2ccccc2OC)CCO3)C1 ZINC000014990327 520526179 /nfs/dbraw/zinc/52/61/79/520526179.db2.gz YJVMMTZUEBREPZ-XMMPIXPASA-N 1 0 465.638 4.170 50 0 JIAARO CCN(CC)C(=O)[C@@H]1CCC[N@H+](Cc2ccc3c(c2)CN(Cc2cc(OC)cc(OC)c2)CCO3)C1 ZINC000014972186 520527125 /nfs/dbraw/zinc/52/71/25/520527125.db2.gz PVMLHYFYFRESRY-XMMPIXPASA-N 1 0 495.664 4.179 50 0 JIAARO CC[NH+](CC)CCCNC(=O)CSc1nc(-c2ccc(OC)c(OC)c2)cc(C(F)(F)F)n1 ZINC000006511329 520611628 /nfs/dbraw/zinc/61/16/28/520611628.db2.gz UXPHVWWNGZLRPB-UHFFFAOYSA-N 1 0 486.560 4.120 50 0 JIAARO CC[NH+](CC)CCCn1c(SCC(=O)Nc2ccc(N3CCCC3)cc2)nc2ccccc2c1=O ZINC000016980517 520640001 /nfs/dbraw/zinc/64/00/01/520640001.db2.gz SMMYLBBCBZWQEQ-UHFFFAOYSA-N 1 0 493.677 4.459 50 0 JIAARO CCCCOC[C@H](O)C[NH+]1CCN(c2nc(-c3ccccc3)nc(C)c2Cc2ccccc2)CC1 ZINC000036340471 520806315 /nfs/dbraw/zinc/80/63/15/520806315.db2.gz PORBRSXOWFJSMV-AREMUKBSSA-N 1 0 474.649 4.342 50 0 JIAARO CC1CCN(c2ccc(-c3noc(CCC(=O)N4CC[NH+](C5CCCCC5)CC4)n3)cc2)CC1 ZINC000033283413 521039195 /nfs/dbraw/zinc/03/91/95/521039195.db2.gz VGTYHFGSXYJUDA-UHFFFAOYSA-N 1 0 465.642 4.382 50 0 JIAARO CCOC(=O)c1ccc(C[NH2+]C2CCN(c3ccc(NC(=O)COc4ccccc4)cc3)CC2)o1 ZINC000012248119 521476486 /nfs/dbraw/zinc/47/64/86/521476486.db2.gz XYPPQVHMTSYOHV-UHFFFAOYSA-N 1 0 477.561 4.232 50 0 JIAARO CCOc1ccccc1N1CC[NH+]([C@@H]2CCc3c(sc4ncn(CC(C)C)c(=O)c43)C2)CC1 ZINC000012457406 521518570 /nfs/dbraw/zinc/51/85/70/521518570.db2.gz PTSCCPLHQQYPPO-LJQANCHMSA-N 1 0 466.651 4.192 50 0 JIAARO CCOc1ccccc1N1CC[NH+]([C@H]2CCc3c(sc4ncn(CC(C)C)c(=O)c43)C2)CC1 ZINC000012457409 521519006 /nfs/dbraw/zinc/51/90/06/521519006.db2.gz PTSCCPLHQQYPPO-IBGZPJMESA-N 1 0 466.651 4.192 50 0 JIAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)C[C@@H](O)COCC(C)C ZINC000036309496 521537983 /nfs/dbraw/zinc/53/79/83/521537983.db2.gz QRGZBJLSJXOBHE-RDGATRHJSA-N 1 0 488.694 4.307 50 0 JIAARO CC[NH+]1CCN(Cc2nc3cc(NC(=O)COc4ccccc4C(C)(C)C)ccc3n2C)CC1 ZINC000022804422 521689776 /nfs/dbraw/zinc/68/97/76/521689776.db2.gz BEXVNPHQPDESIE-UHFFFAOYSA-N 1 0 463.626 4.026 50 0 JIAARO CC[NH+]1CCN(c2cc(C(C)C)nc(SCc3ccc(C(=O)NCC(C)C)cc3)n2)CC1 ZINC000036049748 521696747 /nfs/dbraw/zinc/69/67/47/521696747.db2.gz CHIGHZMJJBXSBQ-UHFFFAOYSA-N 1 0 455.672 4.420 50 0 JIAARO COC[C@@H](O)C[N@H+](Cc1nc(=O)c2c(-c3cc(C)ccc3C)csc2[nH]1)C1CCCCC1 ZINC000036207110 522400101 /nfs/dbraw/zinc/40/01/01/522400101.db2.gz SIWLAAPFVNKRGC-IBGZPJMESA-N 1 0 455.624 4.410 50 0 JIAARO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc(S(=O)(=O)c2ccc(C)cc2)c(NC(C)=O)c1 ZINC000008812993 523018644 /nfs/dbraw/zinc/01/86/44/523018644.db2.gz JOQICFLODYVKHY-QFIPXVFZSA-N 1 0 485.650 4.171 50 0 JIAARO CC[C@@H]1C[N@H+](CCC(=O)N(C)Cc2ccc(OC)c3ncccc23)Cc2cc(OC)ccc2O1 ZINC000012218151 523437637 /nfs/dbraw/zinc/43/76/37/523437637.db2.gz VCZGMJPHZWOYTC-OAQYLSRUSA-N 1 0 463.578 4.274 50 0 JIAARO CC[C@]1(c2ccccc2)NC(=O)N(CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)C1=O ZINC000022787035 523629954 /nfs/dbraw/zinc/62/99/54/523629954.db2.gz JGOPZNPBUGVHMP-GDLZYMKVSA-N 1 0 468.601 4.208 50 0 JIAARO COc1ccc(C(=O)NC[C@@H]2CCC3(CC[NH+](CCCc4ccccc4)CC3)O2)c(OC)c1 ZINC000014976698 523705890 /nfs/dbraw/zinc/70/58/90/523705890.db2.gz IEZSACNJGQYNAO-QHCPKHFHSA-N 1 0 452.595 4.080 50 0 JIAARO CN1C(=O)N(CCc2ccccc2)C(=O)C12CC[NH+](Cc1cnc(-c3ccccc3)s1)CC2 ZINC000014743131 523716764 /nfs/dbraw/zinc/71/67/64/523716764.db2.gz KPPFZCDCRLALPD-UHFFFAOYSA-N 1 0 460.603 4.281 50 0 JIAARO COCC[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1)C[C@@H](O)COC(C)C ZINC000036306917 523735391 /nfs/dbraw/zinc/73/53/91/523735391.db2.gz AGLJKSJNWBYSEX-JOCHJYFZSA-N 1 0 471.573 4.253 50 0 JIAARO CC[C@@]1(c2ccccc2)NC(=O)N(CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)C1=O ZINC000022787029 523748020 /nfs/dbraw/zinc/74/80/20/523748020.db2.gz JGOPZNPBUGVHMP-LJAQVGFWSA-N 1 0 468.601 4.208 50 0 JIAARO COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CC[NH+](CC[C@@H](C)c1ccc(C)o1)CC2 ZINC000014748717 523801292 /nfs/dbraw/zinc/80/12/92/523801292.db2.gz DCLRJBYTURIAOV-HXUWFJFHSA-N 1 0 483.609 4.036 50 0 JIAARO COc1ccc(CN2C(=O)N(CC(C)C)C3(CC[NH+](Cc4cccc(OC)c4)CC3)C2=O)cc1 ZINC000014746330 524019343 /nfs/dbraw/zinc/01/93/43/524019343.db2.gz OEOMIIJYQBWZGG-UHFFFAOYSA-N 1 0 465.594 4.159 50 0 JIAARO CN(C)C(=O)c1nn(Cc2ccccc2)c2c1C[C@H]([NH2+]Cc1ccc(OC(F)(F)F)cc1)CC2 ZINC000014755730 524032433 /nfs/dbraw/zinc/03/24/33/524032433.db2.gz DBGBHJQWCZXDDC-LJQANCHMSA-N 1 0 472.511 4.179 50 0 JIAARO C[C@@H]1CCCC[N@@H+]1CCNC(=O)c1ccc(NC(=O)c2nnc(COc3ccc(F)cc3)s2)cc1 ZINC000033032333 524111073 /nfs/dbraw/zinc/11/10/73/524111073.db2.gz PQPOBBNQENPJEZ-QGZVFWFLSA-N 1 0 497.596 4.113 50 0 JIAARO C[C@@H]1CCC[C@@H](C)[NH+]1CCCNC(=O)c1ccc(CN2C(=O)CSc3ncccc32)cc1 ZINC000021872505 524278581 /nfs/dbraw/zinc/27/85/81/524278581.db2.gz ZVFRPZGTJWCXDQ-RTBURBONSA-N 1 0 452.624 4.103 50 0 JIAARO COc1ccccc1C[NH+]1CCC(CNS(=O)(=O)c2cc(-c3onc(C)c3C)ccc2OC)CC1 ZINC000008600336 524449166 /nfs/dbraw/zinc/44/91/66/524449166.db2.gz MSXFLKFXDOYPRM-UHFFFAOYSA-N 1 0 499.633 4.166 50 0 JIAARO Cc1ccc(C[N@@H+]2CCc3nc(SCC(=O)Nc4ccc(Cl)cc4)[nH]c(=O)c3C2)cc1 ZINC000020467777 524476233 /nfs/dbraw/zinc/47/62/33/524476233.db2.gz USEHLUNWGSYHCN-UHFFFAOYSA-N 1 0 454.983 4.433 50 0 JIAARO Cc1cccc(NS(=O)(=O)c2ccc(C(=O)NC[C@H](Cc3ccccc3)[NH+](C)C)cc2)c1C ZINC000016259033 524691821 /nfs/dbraw/zinc/69/18/21/524691821.db2.gz IOYDGVLEFXQLQF-QHCPKHFHSA-N 1 0 465.619 4.007 50 0 JIAARO COc1ccccc1[C@H](CNC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)[NH+]1CCCC1 ZINC000015690978 524792556 /nfs/dbraw/zinc/79/25/56/524792556.db2.gz OQHRGDPVTLYKGH-DEOSSOPVSA-N 1 0 497.592 4.202 50 0 JIAARO COc1ccc(OC)c(S(=O)(=O)N(CCC[NH+](C)C)Cc2ccc(Cl)c(Cl)c2)c1 ZINC000048309236 524872408 /nfs/dbraw/zinc/87/24/08/524872408.db2.gz DVLUHMWMOMGYBY-UHFFFAOYSA-N 1 0 461.411 4.153 50 0 JIAARO Cc1ccccc1C(=O)Nc1ccc2c(c1)nc(CN1CC[NH+](Cc3ccccc3)CC1)n2C ZINC000022804832 525064187 /nfs/dbraw/zinc/06/41/87/525064187.db2.gz GCSXTAHRZAGNAR-UHFFFAOYSA-N 1 0 453.590 4.452 50 0 JIAARO COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[N@H+](C)CC3)N(Cc3ccc(SC)cc3)C2)cc1 ZINC000014968848 525109982 /nfs/dbraw/zinc/10/99/82/525109982.db2.gz LRASMDAYKIBTGP-RPBOFIJWSA-N 1 0 485.719 4.316 50 0 JIAARO Cc1ccc(OCc2nnc(C(=O)Nc3ccc(C(=O)NCCC[NH+]4CCCCC4)cc3)s2)cc1 ZINC000033032236 525450217 /nfs/dbraw/zinc/45/02/17/525450217.db2.gz HVCNLVDKYCCLRR-UHFFFAOYSA-N 1 0 493.633 4.284 50 0 JIAARO Cc1c(C(=O)N2CCC([N@H+]3C[C@@H](C)O[C@@H](C)C3)CC2)sc2ncnc(N3CCCCCC3)c12 ZINC000014986831 525569914 /nfs/dbraw/zinc/56/99/14/525569914.db2.gz SSKHVSOWAPLAAX-HDICACEKSA-N 1 0 471.671 4.094 50 0 JIAARO Cc1ccc([C@@H](C)CC[NH+]2CCC3(CC2)C(=O)N(Cc2ccccn2)C(=O)N3CC(C)C)o1 ZINC000014752819 525681288 /nfs/dbraw/zinc/68/12/88/525681288.db2.gz OCFMRERQRDWOOI-FQEVSTJZSA-N 1 0 452.599 4.432 50 0 JIAARO Cc1ccc([C@@H](CNC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)[NH+]2CCC(C)CC2)o1 ZINC000021659859 525761765 /nfs/dbraw/zinc/76/17/65/525761765.db2.gz XXSHUEHVGSUILA-HXUWFJFHSA-N 1 0 451.523 4.217 50 0 JIAARO COc1cccc(C[NH2+][C@@H]2CCc3c(sc4ncn(Cc5cccc(F)c5)c(=O)c34)C2)c1OC ZINC000014881927 526035133 /nfs/dbraw/zinc/03/51/33/526035133.db2.gz LNOVLLKNQNKOJC-LJQANCHMSA-N 1 0 479.577 4.310 50 0 JIAARO CSc1nc(C(=O)NCc2nc(-c3cccc(NC(=O)[C@H]4CCC[N@H+](C)C4)c3)oc2C)cs1 ZINC000012245234 526209834 /nfs/dbraw/zinc/20/98/34/526209834.db2.gz XULXHPWACZFWBL-INIZCTEOSA-N 1 0 485.635 4.039 50 0 JIAARO Cc1cc(C(=O)N(C)[C@@H](Cc2ccccc2)C2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)n(C)n1 ZINC000012162361 526225068 /nfs/dbraw/zinc/22/50/68/526225068.db2.gz FNASGQCECQAKEM-DEOSSOPVSA-N 1 0 474.605 4.053 50 0 JIAARO Fc1cc(-c2cccc3ncc(-c4cnn(C5CC[NH2+]CC5)c4)nc32)cc(F)c1CN1CCOCC1 ZINC000049070412 526293907 /nfs/dbraw/zinc/29/39/07/526293907.db2.gz IBPVXAOOVUAOKJ-UHFFFAOYSA-N 1 0 490.558 4.195 50 0 in-vitro JIAARO O=C(CC[N@H+]1Cc2ccccc2O[C@@H](c2ccccc2)C1)N1CCC(Oc2cccnc2)CC1 ZINC000014978034 526496829 /nfs/dbraw/zinc/49/68/29/526496829.db2.gz JHYUOGPPEJVBJY-HHHXNRCGSA-N 1 0 457.574 4.477 50 0 JIAARO O=C(CC[C@H]1C[N@H+](Cc2ccc(Cl)cc2)CC[C@H]1N1CCOCC1)NCc1cccc(F)c1 ZINC000014997680 526574582 /nfs/dbraw/zinc/57/45/82/526574582.db2.gz BFBHYSBEVLJNAJ-WIOPSUGQSA-N 1 0 474.020 4.098 50 0 JIAARO Cc1nc(C(=O)NC[C@H]2CCC3(CC[NH+](Cc4cccn4-c4ccc(Cl)cn4)CC3)O2)cs1 ZINC000014879564 526649459 /nfs/dbraw/zinc/64/94/59/526649459.db2.gz YYLOATQXFRXMNT-HXUWFJFHSA-N 1 0 486.041 4.234 50 0 JIAARO Cc1oc(-c2ccc(Cl)cc2)nc1C[S@@](=O)CC(=O)NCCC[NH+]1C[C@@H](C)C[C@H](C)C1 ZINC000036091435 526731561 /nfs/dbraw/zinc/73/15/61/526731561.db2.gz HVFPVNVZGVJZOV-AAFFQKGLSA-N 1 0 466.047 4.036 50 0 JIAARO Cc1sc2ncn(CCC(=O)NC[C@@H](c3cccs3)[NH+]3CCC(C)CC3)c(=O)c2c1C ZINC000027575475 526898172 /nfs/dbraw/zinc/89/81/72/526898172.db2.gz KACBWLKQXHEYPZ-SFHVURJKSA-N 1 0 458.653 4.116 50 0 JIAARO O=C(Nc1ccc(N2CCC([NH2+]Cc3cnn(-c4ccccc4)n3)CC2)cc1)c1ccccc1F ZINC000012219277 527220901 /nfs/dbraw/zinc/22/09/01/527220901.db2.gz GAUYNXRADDFOQH-UHFFFAOYSA-N 1 0 470.552 4.417 50 0 JIAARO O=C(Cn1cc(NC(=O)c2ccccc2F)cn1)N1CCC[C@@]2(CCC[N@H+](Cc3ccccc3)C2)C1 ZINC000014952214 527368905 /nfs/dbraw/zinc/36/89/05/527368905.db2.gz WVELHMKUCMGRLM-MUUNZHRXSA-N 1 0 489.595 4.179 50 0 JIAARO O=C(NCCC[NH+]1CCC(Cc2ccccc2)CC1)c1nnc(C(=O)Nc2ccc(F)cc2)s1 ZINC000033060270 527659990 /nfs/dbraw/zinc/65/99/90/527659990.db2.gz QIKMLBPBQMHSIH-UHFFFAOYSA-N 1 0 481.597 4.004 50 0 JIAARO O=C(NCCC[NH+]1CCN(c2ccc(F)cc2)CC1)c1sc2ncccc2c1-n1cccc1 ZINC000008610830 527668053 /nfs/dbraw/zinc/66/80/53/527668053.db2.gz ISLSEHRPQLIZQR-UHFFFAOYSA-N 1 0 463.582 4.168 50 0 JIAARO Cc1ccc(S(=O)(=O)N(C[C@@H](O)C[NH+]2CCCCC2)c2cc(Cl)ccc2Cl)cc1 ZINC000000863045 553803261 /nfs/dbraw/zinc/80/32/61/553803261.db2.gz VIUBVIHAKUQVQY-SFHVURJKSA-N 1 0 457.423 4.344 50 0 JIAARO CCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000002409710 554190961 /nfs/dbraw/zinc/19/09/61/554190961.db2.gz ZBRFTZQVCMXHGR-HSZRJFAPSA-N 1 0 450.535 4.087 50 0 JIAARO CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000002439827 554209195 /nfs/dbraw/zinc/20/91/95/554209195.db2.gz ATPZOTRAMCUCDP-XMMPIXPASA-N 1 0 464.562 4.477 50 0 JIAARO CC[NH+](CC)CCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2[C@@H]1c1ccccc1 ZINC000002890465 554409059 /nfs/dbraw/zinc/40/90/59/554409059.db2.gz RXIKFYLIMONHRG-FQEVSTJZSA-N 1 0 455.352 4.443 50 0 JIAARO CCC[NH+](CCC)CCNC(=O)[C@H]1CC(=O)N(c2ccc(OC)cc2)[C@@H]1c1ccc(OC)cc1 ZINC000004800151 554481936 /nfs/dbraw/zinc/48/19/36/554481936.db2.gz FJZROMHESKRYIG-AZGAKELHSA-N 1 0 467.610 4.036 50 0 JIAARO COc1ccccc1N1CC[NH+](CCCN2C(=O)CC(=C(c3ccccc3)c3ccccc3)C2=O)CC1 ZINC000008398986 554574053 /nfs/dbraw/zinc/57/40/53/554574053.db2.gz FGEIPEJHLJEOQZ-UHFFFAOYSA-N 1 0 495.623 4.468 50 0 JIAARO Cn1nc(-c2ccccc2)c(-c2ccccc2)c(C(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)c1=O ZINC000008844329 554741360 /nfs/dbraw/zinc/74/13/60/554741360.db2.gz YLHPTYFESPRCGT-UHFFFAOYSA-N 1 0 479.584 4.118 50 0 JIAARO COc1ccc([C@H](CNC(=O)c2cccnc2SCc2cc(C)on2)[NH+]2CCCC2)cc1 ZINC000008855789 554751712 /nfs/dbraw/zinc/75/17/12/554751712.db2.gz RYXPJBGRBDCDBJ-QFIPXVFZSA-N 1 0 452.580 4.246 50 0 JIAARO C[N@H+](CCCNC(=O)Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O)Cc1ccccc1 ZINC000008933074 554826691 /nfs/dbraw/zinc/82/66/91/554826691.db2.gz AMNQHFOSOKHKMP-UHFFFAOYSA-N 1 0 493.611 4.038 50 0 JIAARO CC1=C(C(=O)Nc2ccccc2C(=O)NC2CC[NH+](Cc3ccccc3)CC2)SCCO1 ZINC000009115106 554901810 /nfs/dbraw/zinc/90/18/10/554901810.db2.gz PNJHSPHUESUOAL-UHFFFAOYSA-N 1 0 451.592 4.014 50 0 JIAARO COc1ccc(C2=NN3[C@H](C2)c2cccc(OC)c2OC32CC[NH+](C(C)C)CC2)c(OC)c1 ZINC000009316438 555091619 /nfs/dbraw/zinc/09/16/19/555091619.db2.gz CBANQRJGZPJGFL-JOCHJYFZSA-N 1 0 451.567 4.456 50 0 JIAARO Cc1ccc2c(c1)[C@@H]1C[N@H+](C)CC[C@H]1N2C(=O)CCCN1C(=O)c2cccc3cccc(c32)C1=O ZINC000013139005 555336256 /nfs/dbraw/zinc/33/62/56/555336256.db2.gz GUUPDMWWFXFUDR-UKILVPOCSA-N 1 0 467.569 4.359 50 0 JIAARO COc1ccc([C@H](CNC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)[NH+]2CCCC2)cc1 ZINC000009641846 555353064 /nfs/dbraw/zinc/35/30/64/555353064.db2.gz CFXKHGIZCMYWHY-QFIPXVFZSA-N 1 0 452.986 4.469 50 0 JIAARO COc1cccc([C@H](C[NH2+][C@@H](C)C(=O)N2CC(=O)Nc3ccccc32)c2c[nH]c3ccccc32)c1OC ZINC000009723361 555454955 /nfs/dbraw/zinc/45/49/55/555454955.db2.gz OSVDUXRVUCHTLT-AVRDEDQJSA-N 1 0 498.583 4.280 50 0 JIAARO C[NH+](C)CCN(C(=O)COc1ccc(Cl)cc1Cl)c1nc2cc3c(cc2s1)OCO3 ZINC000010065956 555614042 /nfs/dbraw/zinc/61/40/42/555614042.db2.gz ZFFRJXIVFDYHEA-UHFFFAOYSA-N 1 0 468.362 4.305 50 0 JIAARO Cc1sc2ncnc(N3CCC(C(=O)NC[C@@H](c4ccco4)[NH+]4CCCC4)CC3)c2c1C ZINC000010090516 555617286 /nfs/dbraw/zinc/61/72/86/555617286.db2.gz IRXHHUVWRHAWLN-IBGZPJMESA-N 1 0 453.612 4.071 50 0 JIAARO CC[NH+]1CCN(c2cc(C)c3cc(NC(=O)CCC(=O)N[C@@H]4CCC[C@H](C)[C@@H]4C)ccc3n2)CC1 ZINC000020136394 555660680 /nfs/dbraw/zinc/66/06/80/555660680.db2.gz UZVGPPXCNJIWTM-ZCVJKFOLSA-N 1 0 479.669 4.345 50 0 JIAARO Cc1ccc2c(c1)[C@H]1C[N@@H+](C)CC[C@@H]1N2C(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1 ZINC000010278017 555671719 /nfs/dbraw/zinc/67/17/19/555671719.db2.gz FBEBUSUVRUEQDQ-RSXGOPAZSA-N 1 0 475.614 4.268 50 0 JIAARO Cc1c(C(=O)NCc2ccccc2C[NH+]2CCCC2)sc2[nH]c(Cc3ccccc3)nc(=O)c12 ZINC000014070593 555678589 /nfs/dbraw/zinc/67/85/89/555678589.db2.gz CAJWCFCYAYNNIC-UHFFFAOYSA-N 1 0 472.614 4.410 50 0 JIAARO COc1ccc([C@@H](CNC(=O)COC(=O)c2c(C)onc2-c2ccccc2)[NH+]2CCCCC2)cc1 ZINC000014246959 555750256 /nfs/dbraw/zinc/75/02/56/555750256.db2.gz DBOMMYLSMOWMPL-HSZRJFAPSA-N 1 0 477.561 4.159 50 0 JIAARO O=C(NCC[NH+]1CCC(Cc2ccccc2)CC1)[C@H](c1ccccc1)N1Cc2ccccc2C1=O ZINC000020531099 555798386 /nfs/dbraw/zinc/79/83/86/555798386.db2.gz GMGXBCVWNFBRSX-NDEPHWFRSA-N 1 0 467.613 4.455 50 0 JIAARO CC1=C(C(=O)Nc2c(F)c(F)c(F)c(F)c2F)C2(CC[NH+](Cc3ccccc3)CC2)OC1=O ZINC000020531714 555799376 /nfs/dbraw/zinc/79/93/76/555799376.db2.gz DUSXPJDPEVRYMB-UHFFFAOYSA-N 1 0 466.406 4.229 50 0 biogenic JIAARO COc1cccc(CN2C(=O)N[C@](C)(C3CC[NH+](Cc4cc(C)cc(C)c4)CC3)C2=O)c1OC ZINC000011782347 555812639 /nfs/dbraw/zinc/81/26/39/555812639.db2.gz SDJZNIUZNMRIQH-HHHXNRCGSA-N 1 0 465.594 4.043 50 0 JIAARO COc1cc(C[N@H+]2CCc3nnc([C@H](CC(C)C)NC(C)=O)n3CC2)ccc1OCc1ccccc1 ZINC000011782505 555813108 /nfs/dbraw/zinc/81/31/08/555813108.db2.gz GCXVDLZKQOWYIE-DEOSSOPVSA-N 1 0 491.636 4.147 50 0 JIAARO COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CC[NH+]([C@H](C)Cc1ccccc1F)CC2 ZINC000014531161 555818376 /nfs/dbraw/zinc/81/83/76/555818376.db2.gz VMUZFYHBZDMWTI-OAQYLSRUSA-N 1 0 467.585 4.092 50 0 JIAARO O=C(NCCC[N@@H+]1CCc2ccccc2C1)c1ccc(NC(=O)N2CCSc3ncccc32)cc1 ZINC000020565101 555819494 /nfs/dbraw/zinc/81/94/94/555819494.db2.gz XECUZJXAEBBFLT-UHFFFAOYSA-N 1 0 487.629 4.404 50 0 JIAARO COc1cccc(C[NH+]2CCC([C@@]3(c4ccccn4)NC(=O)N(CCc4cccs4)C3=O)CC2)c1 ZINC000011790240 555826032 /nfs/dbraw/zinc/82/60/32/555826032.db2.gz VXSREWYVSJGMSS-MHZLTWQESA-N 1 0 490.629 4.054 50 0 JIAARO CC(=O)Nc1ccc(C[NH+]2CCC3(CC2)C(=O)N(Cc2ccccn2)C(=O)N3Cc2ccccc2)cc1 ZINC000014537616 555827110 /nfs/dbraw/zinc/82/71/10/555827110.db2.gz IGPBEXROURYNJL-UHFFFAOYSA-N 1 0 497.599 4.039 50 0 JIAARO COc1ccc(CCN2C(=O)N(CC(C)C)C(=O)C23CC[NH+](Cc2cccc(OC)c2)CC3)cc1 ZINC000014538580 555828233 /nfs/dbraw/zinc/82/82/33/555828233.db2.gz PTQWNMGWAKTJEB-UHFFFAOYSA-N 1 0 479.621 4.201 50 0 JIAARO COCCN1C(=O)N(CCc2ccccc2)C(=O)C12CC[NH+](CC[C@H](C)c1ccc(C)o1)CC2 ZINC000014541525 555832067 /nfs/dbraw/zinc/83/20/67/555832067.db2.gz ZZKMFLIDZQBZGQ-NRFANRHFSA-N 1 0 467.610 4.070 50 0 JIAARO Cc1c(C)n(Cc2ccc(Cl)cc2)c2ccc(C(=O)NCCCN3CC[NH+](C)CC3)cc12 ZINC000020597582 555839317 /nfs/dbraw/zinc/83/93/17/555839317.db2.gz CWFWGYVYPCDWFX-UHFFFAOYSA-N 1 0 453.030 4.327 50 0 JIAARO COc1ccc(C[N@H+]2CCc3nnc([C@@H](C)NC(=O)CCc4ccccc4)n3CC2)c2ccccc12 ZINC000011869062 555845644 /nfs/dbraw/zinc/84/56/44/555845644.db2.gz SXKAYVAOUWYUSP-OAQYLSRUSA-N 1 0 483.616 4.308 50 0 JIAARO CCOc1ccc(C[NH+]2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3ccn(C)n3)CC2)cc1 ZINC000011869662 555845932 /nfs/dbraw/zinc/84/59/32/555845932.db2.gz UJGJDTIJNUXULV-MHZLTWQESA-N 1 0 460.622 4.414 50 0 JIAARO CCN(CC)C(=O)[C@@H]1CCC[N@H+](Cc2ccc3c(c2)CN(Cc2ccc(OC)cc2OC)CCO3)C1 ZINC000011871597 555847155 /nfs/dbraw/zinc/84/71/55/555847155.db2.gz KUQAZDQPWWWSGM-XMMPIXPASA-N 1 0 495.664 4.179 50 0 JIAARO CO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CC[NH+](Cc1c[nH]nc1-c1ccc(F)cc1)CC2 ZINC000011912160 555860236 /nfs/dbraw/zinc/86/02/36/555860236.db2.gz HDNWDANCKIVNCY-FTJBHMTQSA-N 1 0 494.636 4.299 50 0 JIAARO COc1cc(C[C@@H]2CC(C[NH2+]CCCc3c(C)[nH]c4ccccc43)=NO2)c(OC)c2c1OCO2 ZINC000015082621 555873652 /nfs/dbraw/zinc/87/36/52/555873652.db2.gz FWQGIXSNTZTUJI-LJQANCHMSA-N 1 0 465.550 4.132 50 0 JIAARO C[C@@H](Cc1ccccn1)[NH2+]C1CCN(c2ccc(C(=O)N3CCc4ccccc4C3)cc2)CC1 ZINC000012036809 555889725 /nfs/dbraw/zinc/88/97/25/555889725.db2.gz YQCNODIIHJWFNB-QFIPXVFZSA-N 1 0 454.618 4.470 50 0 JIAARO COc1ccc(F)c(CN2CCOc3ccc(C[NH+]4CCC(O)(c5cccnc5)CC4)cc3C2)c1 ZINC000012079250 555902816 /nfs/dbraw/zinc/90/28/16/555902816.db2.gz WQOVYNUBAJFLEY-UHFFFAOYSA-N 1 0 477.580 4.108 50 0 JIAARO O=C(NCc1cccnc1)c1ccc(N2CCC([NH2+]CCn3ccc4ccccc43)CC2)cc1 ZINC000012149158 555921047 /nfs/dbraw/zinc/92/10/47/555921047.db2.gz JXNYDJBAWUKDLO-UHFFFAOYSA-N 1 0 453.590 4.225 50 0 JIAARO CC(C)[C@H](NC(=O)c1ccoc1)c1nnc2n1CC[N@@H+](Cc1cnc(-c3ccccc3)s1)CC2 ZINC000012158894 555929578 /nfs/dbraw/zinc/92/95/78/555929578.db2.gz OJBGCYOAJINTHQ-QFIPXVFZSA-N 1 0 476.606 4.180 50 0 JIAARO COc1cc(CN2C(=O)CC[C@@H]3C[N@@H+](C/C=C/c4ccccc4)CC[C@@H]32)cc(OC)c1OC ZINC000012161441 555930962 /nfs/dbraw/zinc/93/09/62/555930962.db2.gz KRXVHDREOFRQPX-ROOIWUQASA-N 1 0 450.579 4.239 50 0 JIAARO Fc1ccccc1C[NH+]1CCC(c2nnc(SCCN3CCOCC3)n2Cc2ccccc2)CC1 ZINC000012210570 555942945 /nfs/dbraw/zinc/94/29/45/555942945.db2.gz AUSCBQDYRKSGAZ-UHFFFAOYSA-N 1 0 495.668 4.269 50 0 JIAARO COC(=O)c1ccc(NC(=O)c2cnn(-c3cccc(Cl)c3C)c2C2CC[NH2+]CC2)cc1 ZINC000015727098 555966273 /nfs/dbraw/zinc/96/62/73/555966273.db2.gz SSQQNSIIUYDAAB-UHFFFAOYSA-N 1 0 452.942 4.340 50 0 JIAARO COc1ccc(OCCN2CC[NH+](CCC(=O)Nc3c(Cl)cccc3Cl)CC2)cc1 ZINC000022935009 555987895 /nfs/dbraw/zinc/98/78/95/555987895.db2.gz XDVCTTGHJBKXIV-UHFFFAOYSA-N 1 0 452.382 4.027 50 0 JIAARO CCn1c2c(nc(CCC(=O)Nc3cccc(C[NH+]4CCCC4)c3)c1=O)c(C)nn2-c1ccccc1 ZINC000015780055 555999007 /nfs/dbraw/zinc/99/90/07/555999007.db2.gz DFTHRMLZPFFCLO-UHFFFAOYSA-N 1 0 484.604 4.078 50 0 JIAARO Cc1cc(N2CC[NH+](C)CC2)ccc1NC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1 ZINC000012543377 556019471 /nfs/dbraw/zinc/01/94/71/556019471.db2.gz XZENOYRWVZFWTH-AREMUKBSSA-N 1 0 456.590 4.247 50 0 JIAARO COc1ccc(NC(=O)c2ccc(NC(=O)CN3CCC[N@H+](Cc4ccccc4)CC3)cc2)cc1 ZINC000023354998 556048415 /nfs/dbraw/zinc/04/84/15/556048415.db2.gz LUDJNJJSUUOWHU-UHFFFAOYSA-N 1 0 472.589 4.094 50 0 JIAARO COc1cccc(/C=C2/Sc3ccc(C(=O)NCC[NH+]4CCCCCC4)cc3NC2=O)c1 ZINC000015880020 556051642 /nfs/dbraw/zinc/05/16/42/556051642.db2.gz UZKQDVQDTPMLND-XQNSMLJCSA-N 1 0 451.592 4.386 50 0 JIAARO Cc1oc(-c2ccc(C)cc2)nc1CS(=O)(=O)CC(=O)NCCC[N@H+](Cc1ccccc1)C(C)C ZINC000015944292 556080557 /nfs/dbraw/zinc/08/05/57/556080557.db2.gz HPXWOFVLTDIXGB-UHFFFAOYSA-N 1 0 497.661 4.290 50 0 JIAARO CN(C1CCCCC1)S(=O)(=O)c1cccc(C(=O)NCc2ccc(C[NH+]3CCCC3)cc2)c1 ZINC000024114699 556122053 /nfs/dbraw/zinc/12/20/53/556122053.db2.gz GXIYIXSVTDWMEK-UHFFFAOYSA-N 1 0 469.651 4.166 50 0 JIAARO O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)NC[C@H](c1ccccc1Cl)[NH+]1CCCC1 ZINC000012895897 556125268 /nfs/dbraw/zinc/12/52/68/556125268.db2.gz IICAKBHNGSWMCJ-XMMPIXPASA-N 1 0 490.069 4.010 50 0 JIAARO O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CC[N@H+](Cc2ccccc2)C1)c1ccc(F)cc1 ZINC000012909820 556128792 /nfs/dbraw/zinc/12/87/92/556128792.db2.gz CVJCJTHGGKVPLF-SQHAQQRYSA-N 1 0 484.575 4.039 50 0 JIAARO COc1ccc([C@@H](c2c(O)cc(C)n(Cc3cccnc3)c2=O)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000016993787 556198008 /nfs/dbraw/zinc/19/80/08/556198008.db2.gz DKAZPBRMAJMMNO-LJAQVGFWSA-N 1 0 496.611 4.226 50 0 JIAARO COc1ccccc1-c1cc(=O)[nH]c(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)n1 ZINC000017045494 556210770 /nfs/dbraw/zinc/21/07/70/556210770.db2.gz LHGNHWPLRPCAOG-UHFFFAOYSA-N 1 0 452.558 4.357 50 0 JIAARO CCOc1c(Br)cc(C(=O)NCC(C)(C)[N@@H+]2CCc3ccccc3C2)cc1OC ZINC000025459766 556216705 /nfs/dbraw/zinc/21/67/05/556216705.db2.gz BJLLSKKGSCPJPH-UHFFFAOYSA-N 1 0 461.400 4.423 50 0 JIAARO C[NH+](C)[C@@H](CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1)c1cccs1 ZINC000025777967 556233422 /nfs/dbraw/zinc/23/34/22/556233422.db2.gz PGNHFUJKIZRTBM-FQEVSTJZSA-N 1 0 490.050 4.186 50 0 JIAARO COc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)[NH+]2CCCC2)cc1 ZINC000017911823 556270897 /nfs/dbraw/zinc/27/08/97/556270897.db2.gz XJLDMLCSFBIGPO-VWLOTQADSA-N 1 0 497.592 4.202 50 0 JIAARO CC[NH+](CC)[C@H](CNC(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)c1ccccc1 ZINC000018019226 556277159 /nfs/dbraw/zinc/27/71/59/556277159.db2.gz UACDSEYVXKREBA-XMMPIXPASA-N 1 0 469.582 4.439 50 0 JIAARO CC[NH+](CC)[C@@H](CNC(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)c1ccccc1 ZINC000018019224 556277173 /nfs/dbraw/zinc/27/71/73/556277173.db2.gz UACDSEYVXKREBA-DEOSSOPVSA-N 1 0 469.582 4.439 50 0 JIAARO Cc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)NC[C@@H](c2ccccc2)[NH+](C)C)c1 ZINC000028957076 556344450 /nfs/dbraw/zinc/34/44/50/556344450.db2.gz VDFZCEHBMINOHK-DEOSSOPVSA-N 1 0 451.592 4.137 50 0 JIAARO O=C(NC1CC[NH+](Cc2ccc(Cl)cc2)CC1)[C@H]1CCCN(C(=O)Nc2ccccc2)C1 ZINC000032781205 556494088 /nfs/dbraw/zinc/49/40/88/556494088.db2.gz CVMKCRZJMQIAQD-FQEVSTJZSA-N 1 0 455.002 4.365 50 0 JIAARO CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(C[NH+](CC)CC)cc1 ZINC000032833330 556506853 /nfs/dbraw/zinc/50/68/53/556506853.db2.gz DQUKJDZLHICPMF-UHFFFAOYSA-N 1 0 473.639 4.354 50 0 JIAARO O=C(c1ccc2c(c1)OCCO2)C1CC[NH+](C[C@@H](O)COc2cc(Cl)ccc2Cl)CC1 ZINC000032900886 556528457 /nfs/dbraw/zinc/52/84/57/556528457.db2.gz OHGXPUWSJMSTPX-GOSISDBHSA-N 1 0 466.361 4.099 50 0 JIAARO Cc1cc(C)cc(OC[C@H](O)C[NH+]2CCC(CN3C(=O)c4cccc5cccc(c54)C3=O)CC2)c1 ZINC000008666907 562948961 /nfs/dbraw/zinc/94/89/61/562948961.db2.gz FRBVGIBVLCZGTH-HSZRJFAPSA-N 1 0 472.585 4.205 50 0 JIAARO Cc1cc(-c2ccc(C)c(S(=O)(=O)NCC3CC[NH+](Cc4ccccc4F)CC3)c2)on1 ZINC000008673332 562950116 /nfs/dbraw/zinc/95/01/16/562950116.db2.gz FXEYUBCEWXHJAV-UHFFFAOYSA-N 1 0 457.571 4.288 50 0 JIAARO Cc1cc(C)n(CC(=O)N2CCC(Oc3cccc(C[N@H+](C)Cc4cccs4)c3)CC2)n1 ZINC000055042081 569590494 /nfs/dbraw/zinc/59/04/94/569590494.db2.gz HSMVYYGMGDAHQN-UHFFFAOYSA-N 1 0 452.624 4.263 50 0 JIAARO CCOC(=O)[C@]1(CCOc2ccccc2)CCC[N@@H+](C2CCN(Cc3cccnc3)CC2)C1 ZINC000055245477 569591365 /nfs/dbraw/zinc/59/13/65/569591365.db2.gz JLHWBEQCWOQDPW-MHZLTWQESA-N 1 0 451.611 4.160 50 0 JIAARO CC1CC[NH+]([C@@H](CNC(=O)c2ccc3c(c2)nc2n(c3=O)CCCCC2)c2cccs2)CC1 ZINC000032983105 569606678 /nfs/dbraw/zinc/60/66/78/569606678.db2.gz UVFSUZUWGYUKHX-QFIPXVFZSA-N 1 0 464.635 4.387 50 0 JIAARO CC[NH+]1CCN(c2ccc(F)cc2[C@@H](C)NC(=O)Cn2c(CSC)nc3ccccc32)CC1 ZINC000060331346 569608726 /nfs/dbraw/zinc/60/87/26/569608726.db2.gz UMVSPKMQQVAOSH-GOSISDBHSA-N 1 0 469.630 4.058 50 0 JIAARO Cc1ccc(NC(=O)c2nnc(CCCC(=O)NCC[C@@H](C)[NH+]3CCCCCC3)s2)cc1 ZINC000032995165 569610114 /nfs/dbraw/zinc/61/01/14/569610114.db2.gz PLLSFRUCYJQFAV-LJQANCHMSA-N 1 0 457.644 4.192 50 0 JIAARO O=C(CCCc1nnc(C(=O)Nc2ccccc2)s1)NCC1CC[NH+](Cc2ccccc2F)CC1 ZINC000032995335 569610266 /nfs/dbraw/zinc/61/02/66/569610266.db2.gz OJLRVZUVUDOVBI-UHFFFAOYSA-N 1 0 495.624 4.281 50 0 JIAARO O=C(CN1CCN(Cc2ccc(C(F)(F)F)cc2)CC1)Nc1cccc(C[NH+]2CCSCC2)c1 ZINC000062587240 569611968 /nfs/dbraw/zinc/61/19/68/569611968.db2.gz DEKRPMSCXPXFCW-UHFFFAOYSA-N 1 0 492.611 4.011 50 0 JIAARO COc1ccc(CN2C(=O)c3cccc(N4CC[NH+](Cc5ccc(C)s5)CC4)c3C2=O)cc1 ZINC000064066625 569616121 /nfs/dbraw/zinc/61/61/21/569616121.db2.gz AQDWCUXSAYJUES-UHFFFAOYSA-N 1 0 461.587 4.184 50 0 JIAARO COc1ccc(CN2C(=O)c3cccc(N4CC[NH+](Cc5cccc6ncccc56)CC4)c3C2=O)cc1 ZINC000064143368 569616281 /nfs/dbraw/zinc/61/62/81/569616281.db2.gz RKXGFDCNTYSDMW-UHFFFAOYSA-N 1 0 492.579 4.362 50 0 JIAARO COc1ccc(OC)c(NC(=O)[C@@H]2C[C@H](CC(C)C)[NH2+][C@]23C(=O)Nc2c3cc(C)cc2Cl)c1 ZINC000064165584 569616418 /nfs/dbraw/zinc/61/64/18/569616418.db2.gz NQBXAZUVKPFFEI-LCAJTWGOSA-N 1 0 471.985 4.476 50 0 JIAARO Cc1sc(-c2nc(-c3cccc(F)c3)no2)cc1S(=O)(=O)NCCC[NH+]1CCC(C)CC1 ZINC000064450529 569617044 /nfs/dbraw/zinc/61/70/44/569617044.db2.gz RJBANUFBNVYWGC-UHFFFAOYSA-N 1 0 478.615 4.313 50 0 JIAARO Cc1nnc(C(=O)Nc2cccc(C(=O)NCC3CC[NH+](Cc4ccc(C)cc4)CC3)c2)s1 ZINC000033022628 569619345 /nfs/dbraw/zinc/61/93/45/569619345.db2.gz GWPGHCVDFWRSAE-UHFFFAOYSA-N 1 0 463.607 4.049 50 0 JIAARO COc1ccc2cc3n(c2c1)C[C@](C)(C(=O)NC1CCCCC1)N(CC[N@@H+]1CCCC[C@H]1C)C3=O ZINC000033332088 569624792 /nfs/dbraw/zinc/62/47/92/569624792.db2.gz NWHPHEKDSYMWAD-PIIWDFAUSA-N 1 0 480.653 4.188 50 0 JIAARO C[C@@H](CCNC(=O)CN(C)c1nn2c(nc(-c3ccccc3)c2NC(C)(C)C)s1)[NH+]1CCCC1 ZINC000064704489 569624969 /nfs/dbraw/zinc/62/49/69/569624969.db2.gz NRLKNEOKYRLVHO-SFHVURJKSA-N 1 0 483.686 4.095 50 0 JIAARO O=C(NCCC[NH+]1CCCC1)c1ccc(CN2c3cc(-c4cccc(Cl)c4)nn3CCC2=O)cc1 ZINC000064816758 569633851 /nfs/dbraw/zinc/63/38/51/569633851.db2.gz JGQBWHIOAODERU-UHFFFAOYSA-N 1 0 492.023 4.356 50 0 JIAARO CC[N@H+](CCNC(=O)C1CCN(c2cc(-c3cccc(F)c3)ncn2)CC1)Cc1ccccc1 ZINC000064872972 569640772 /nfs/dbraw/zinc/64/07/72/569640772.db2.gz NXVUQBRQXXLBOT-UHFFFAOYSA-N 1 0 461.585 4.137 50 0 JIAARO CC[C@@H](Oc1ccc2c(c1)[C@H](c1ccc(F)cc1)N(C(=O)C1CCCC1)CC2)C(=O)NCC[NH+](C)C ZINC000034686445 569645330 /nfs/dbraw/zinc/64/53/30/569645330.db2.gz XQNSEQJYWDSLLU-SXOMAYOGSA-N 1 0 495.639 4.325 50 0 JIAARO CC[N@H+](CCNC(=O)[C@@H]1CCCN(c2ncc(-c3cccc(F)c3)cn2)C1)Cc1ccccc1 ZINC000065023518 569649789 /nfs/dbraw/zinc/64/97/89/569649789.db2.gz APWQGZLYVVIUDV-HSZRJFAPSA-N 1 0 461.585 4.137 50 0 JIAARO C[C@H](C(=O)NCCC[N@H+](C)C1CCCCC1)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000065062309 569655785 /nfs/dbraw/zinc/65/57/85/569655785.db2.gz XMGBXZCBOWDNOV-KRWDZBQOSA-N 1 0 490.135 4.209 50 0 JIAARO O=C(CC[N@@H+]1CCc2sccc2[C@@H]1c1ccccc1)N1CCCN(C(=O)Cc2cccs2)CC1 ZINC000034830057 569663526 /nfs/dbraw/zinc/66/35/26/569663526.db2.gz XKCWTACZOPBOHR-MHZLTWQESA-N 1 0 493.698 4.451 50 0 JIAARO Cc1ccccc1[C@H]1c2ccsc2CC[N@H+]1[C@@H](C)C(=O)N1CCN(C(=O)CC(C)(C)C)CC1 ZINC000034830327 569663895 /nfs/dbraw/zinc/66/38/95/569663895.db2.gz JQICXOFZQSMVNL-CPJSRVTESA-N 1 0 467.679 4.500 50 0 JIAARO Cc1ccccc1[C@@H]1c2ccsc2CC[N@H+]1[C@@H](C)C(=O)N1CCCN(C(=O)C(C)(C)C)CC1 ZINC000034830376 569663959 /nfs/dbraw/zinc/66/39/59/569663959.db2.gz FWOQIYZXXHKJHC-GBXCKJPGSA-N 1 0 467.679 4.500 50 0 JIAARO CCCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CC[NH+](C)CC1)C(=O)NC1CCCCC1 ZINC000034831360 569664082 /nfs/dbraw/zinc/66/40/82/569664082.db2.gz LZAZTBSLQIZAIB-UHFFFAOYSA-N 1 0 470.637 4.326 50 0 JIAARO CCCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CC[NH+](C)CC1)C(=O)Cc1ccc(OC)cc1 ZINC000034831259 569664178 /nfs/dbraw/zinc/66/41/78/569664178.db2.gz YBBJCVQDCUBKIS-UHFFFAOYSA-N 1 0 493.627 4.062 50 0 JIAARO COC(=O)c1ccc2c(c1)nc(N1CC[NH+](C3CCCCC3)CC1)n(-c1cccc(Cl)c1)c2=O ZINC000065306653 569672151 /nfs/dbraw/zinc/67/21/51/569672151.db2.gz QPNISRYZOJBALR-UHFFFAOYSA-N 1 0 480.996 4.280 50 0 JIAARO CCCN1C(=O)c2ccccc2[C@@H](C(=O)N2CC[NH+](C3CCCC3)CC2)[C@H]1c1ccc2c(c1)OCO2 ZINC000034927967 569673358 /nfs/dbraw/zinc/67/33/58/569673358.db2.gz QEFHRRQIKBHWFA-KAYWLYCHSA-N 1 0 489.616 4.193 50 0 JIAARO O=C(Nc1ccc(C[NH+]2CCSCC2)cc1)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 ZINC000065585434 569676071 /nfs/dbraw/zinc/67/60/71/569676071.db2.gz JDRAQBOXNOXXOE-FQEVSTJZSA-N 1 0 458.027 4.380 50 0 JIAARO O=C(Nc1ccc(C[NH+]2CCSCC2)cc1)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 ZINC000065585431 569676134 /nfs/dbraw/zinc/67/61/34/569676134.db2.gz JDRAQBOXNOXXOE-HXUWFJFHSA-N 1 0 458.027 4.380 50 0 JIAARO CC[NH+]1CCC2(CC1)N=C(SCC(=O)Nc1ccc(OC)cc1)C(c1ccc(OC)cc1)=N2 ZINC000035372894 569683374 /nfs/dbraw/zinc/68/33/74/569683374.db2.gz YQWXBZUMGJMHPR-UHFFFAOYSA-N 1 0 466.607 4.089 50 0 JIAARO CC[NH+]1CCC2(CC1)N=C(SCC(=O)Nc1ccc3c(c1)OCCO3)C(c1ccc(Cl)cc1)=N2 ZINC000035373003 569683426 /nfs/dbraw/zinc/68/34/26/569683426.db2.gz PTNYVYMCZFKIEO-UHFFFAOYSA-N 1 0 499.036 4.496 50 0 JIAARO CCOc1ccc(NC(=O)CSC2=NC3(CC[NH+](C)CC3)N=C2c2ccc(OC)cc2)cc1 ZINC000035372969 569683447 /nfs/dbraw/zinc/68/34/47/569683447.db2.gz GFGNQGSHOJMRIK-UHFFFAOYSA-N 1 0 466.607 4.089 50 0 JIAARO O=C(NCC1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1ccc(CN2c3ccnn3CCC2=O)cc1 ZINC000035373750 569683804 /nfs/dbraw/zinc/68/38/04/569683804.db2.gz YCUIPJRREZRJLX-UHFFFAOYSA-N 1 0 492.023 4.115 50 0 JIAARO Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccccc2)[C@]2(c3ccccc3NC2=O)[C@H]2CCC[N@@H+]21 ZINC000035374614 569684106 /nfs/dbraw/zinc/68/41/06/569684106.db2.gz JOPUQPAPCXEEHS-ADTKTOCISA-N 1 0 463.537 4.010 50 0 JIAARO Cc1cccc2c1NC(=O)[C@]21[C@H](C(=O)c2ccccc2)[C@]2(c3ccccc3NC2=O)[C@@H]2CCC[N@@H+]21 ZINC000035374518 569684216 /nfs/dbraw/zinc/68/42/16/569684216.db2.gz NEPASYFAGKCLAO-CRKZPIATSA-N 1 0 463.537 4.010 50 0 JIAARO CC[N@H+](CCNC(=O)[C@@H]1CCCN(c2ccc(-c3ccc(C)cc3)nn2)C1)Cc1ccccc1 ZINC000035398144 569688864 /nfs/dbraw/zinc/68/88/64/569688864.db2.gz LLJUDLLLVLVYNH-RUZDIDTESA-N 1 0 457.622 4.307 50 0 JIAARO Cc1cccc(-c2ccc(N3CCC[C@H](C(=O)NC4CC[NH+](Cc5ccccc5)CC4)C3)nn2)c1 ZINC000035398264 569688872 /nfs/dbraw/zinc/68/88/72/569688872.db2.gz BHBABHUTDANHMX-VWLOTQADSA-N 1 0 469.633 4.449 50 0 JIAARO O=C(CS(=O)(=O)Nc1ccc(N2CCCCC2)cc1)NCc1ccc(C[NH+]2CCCCCC2)cc1 ZINC000068792813 569692220 /nfs/dbraw/zinc/69/22/20/569692220.db2.gz HQUDIBSBZAHVME-UHFFFAOYSA-N 1 0 498.693 4.111 50 0 JIAARO C[C@H](C(=O)NCC[N@@H+]1CCCC[C@@H]1C)C1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1 ZINC000035454173 569697411 /nfs/dbraw/zinc/69/74/11/569697411.db2.gz YFVNZYNFFOSIJQ-ROUUACIJSA-N 1 0 459.034 4.300 50 0 JIAARO Cc1nc(-c2ccccc2)sc1C(=O)N1CCC(CC(=O)NCCC[NH+]2CCCCC2)CC1 ZINC000035454715 569697518 /nfs/dbraw/zinc/69/75/18/569697518.db2.gz MYDPZEKRELSVQN-UHFFFAOYSA-N 1 0 468.667 4.353 50 0 JIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)C1CCN(c2ncc(-c3ccccc3)cn2)CC1 ZINC000035455290 569697689 /nfs/dbraw/zinc/69/76/89/569697689.db2.gz DPAYMJAMLGFHAT-UHFFFAOYSA-N 1 0 455.606 4.141 50 0 JIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)C1CCN(c2ncc(-c3ccc(F)cc3)cn2)CC1 ZINC000035455253 569697710 /nfs/dbraw/zinc/69/77/10/569697710.db2.gz MTCYJDDUMGLWLK-UHFFFAOYSA-N 1 0 473.596 4.280 50 0 JIAARO C[NH+](C)CCOc1cccc(CNC(=O)c2ccc(SCc3cn4ccccc4n3)cc2)c1 ZINC000071941759 569699261 /nfs/dbraw/zinc/69/92/61/569699261.db2.gz IBOLBKMXOLTHPD-UHFFFAOYSA-N 1 0 460.603 4.497 50 0 JIAARO COCCOC(=O)Nc1cccc(NC(=O)N(CC[NH+](C)C)Cc2ccc(Br)cc2)c1 ZINC000078699033 569706445 /nfs/dbraw/zinc/70/64/45/569706445.db2.gz SJILGINUBYTEBK-UHFFFAOYSA-N 1 0 493.402 4.240 50 0 JIAARO O=C(NCc1ccc(C[NH+]2CCCC2)cc1)[C@@H]1CCCN1C(=O)c1ccc2ccccc2c1O ZINC000084595054 569709375 /nfs/dbraw/zinc/70/93/75/569709375.db2.gz LEKGXKBFBOUQJE-VWLOTQADSA-N 1 0 457.574 4.062 50 0 JIAARO Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000035843340 569714419 /nfs/dbraw/zinc/71/44/19/569714419.db2.gz DSURUBCWJNTTIP-FLFXDLLNSA-N 1 0 470.356 4.041 50 0 JIAARO O=C(NC[C@@H]1CCC[N@@H+]2CCCC[C@H]12)[C@@H]1c2ccccc2C(=O)N(C[C@@H]2CCCO2)C12CCCC2 ZINC000085878800 569716327 /nfs/dbraw/zinc/71/63/27/569716327.db2.gz IFCCIXNUNRNEOZ-RLBRRGQKSA-N 1 0 479.665 4.099 50 0 biogenic JIAARO COc1ccc(NC(=O)[C@@H]2Cc3ccccc3N3CC[N@H+](CCc4ccccc4)C[C@H]23)cc1OC ZINC000035870026 569718049 /nfs/dbraw/zinc/71/80/49/569718049.db2.gz DBXWCYGZMPBZQJ-AOYPEHQESA-N 1 0 471.601 4.248 50 0 JIAARO COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(F)cc3)C[C@@H]1[C@H](C(=O)NCc1ccccc1F)C2 ZINC000035872075 569719047 /nfs/dbraw/zinc/71/90/47/569719047.db2.gz QLIWHDWHGHXULO-SHQCIBLASA-N 1 0 477.555 4.153 50 0 JIAARO Cc1cccc(N2CC[NH+](Cc3ccc(NC(=O)C[C@@H]4Oc5ccccc5NC4=O)cc3)CC2)c1 ZINC000095949129 569731312 /nfs/dbraw/zinc/73/13/12/569731312.db2.gz SBVTUEVJJBXYJI-SANMLTNESA-N 1 0 470.573 4.046 50 0 JIAARO CCCSc1ccccc1N1CC[NH+](CCCCn2c(=O)[nH]c3ccc(Cl)cc3c2=O)CC1 ZINC000096027676 569732115 /nfs/dbraw/zinc/73/21/15/569732115.db2.gz ZJNGQZLRKYXSIL-UHFFFAOYSA-N 1 0 487.069 4.448 50 0 JIAARO CCOc1ccccc1C(=O)[C@@H]1[C@@H]2CCC[N@@H+]2[C@]2(c3ccccc3NC2=O)[C@@]12c1ccccc1NC2=O ZINC000097497916 569745227 /nfs/dbraw/zinc/74/52/27/569745227.db2.gz NXEUHYNOOZVOSO-YCWZKWCFSA-N 1 0 493.563 4.100 50 0 JIAARO COCc1nc(-c2ccccc2)nc(N2CC[NH+](CC(C)(C)O)CC2)c1Cc1ccc(C)cc1 ZINC000036316558 569763180 /nfs/dbraw/zinc/76/31/80/569763180.db2.gz FJOKCYWHILLLHZ-UHFFFAOYSA-N 1 0 460.622 4.082 50 0 JIAARO Cc1cccc(Cc2c(C)nc(-c3ccccc3)nc2N2CCN(C[C@H](O)C[NH+]3CCCCC3)CC2)c1 ZINC000036340602 569764027 /nfs/dbraw/zinc/76/40/27/569764027.db2.gz NDQIHZVZSQKXSX-MUUNZHRXSA-N 1 0 499.703 4.320 50 0 JIAARO CCC[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F)C[C@@H](O)CN1CCOCC1 ZINC000036346076 569768832 /nfs/dbraw/zinc/76/88/32/569768832.db2.gz LWUBUQLVWBFRGO-QHCPKHFHSA-N 1 0 482.600 4.017 50 0 JIAARO CCOC(=O)c1c(C)oc2ncnc(NCCC[N@@H+]3CCN(c4cccc(C)c4)[C@H](C)C3)c21 ZINC000037008904 569781183 /nfs/dbraw/zinc/78/11/83/569781183.db2.gz NSXFHWTXBOKGER-GOSISDBHSA-N 1 0 451.571 4.029 50 0 JIAARO COc1ccc([C@@H]2[C@H](O)C(c3c[nH]c4ccccc43)=NN2C(=O)C[NH2+][C@H](C)c2cccs2)cc1 ZINC000037210652 569781688 /nfs/dbraw/zinc/78/16/88/569781688.db2.gz NHVDFVQMDKPIRJ-KNYXRDEQSA-N 1 0 474.586 4.237 50 0 JIAARO CC(C)c1ccc(-c2nc(N3CC[NH+](CCc4ccccc4)CC3)nc3nn(C)c(N)c32)cc1 ZINC000037360885 569784090 /nfs/dbraw/zinc/78/40/90/569784090.db2.gz AZYXTAJWWJXAKU-UHFFFAOYSA-N 1 0 455.610 4.101 50 0 JIAARO Nc1c2c(nn1-c1ccc(Cl)cc1)nc(NCC[NH+]1CCCCC1)nc2-c1ccc2c(c1)OCO2 ZINC000037376000 569784304 /nfs/dbraw/zinc/78/43/04/569784304.db2.gz YCWWKOKIIAFDNR-UHFFFAOYSA-N 1 0 491.983 4.345 50 0 JIAARO CC(C)[NH+]1CCN(c2nc3nn(-c4cc(F)ccc4F)c(N)c3c(-c3cccc(F)c3)n2)CC1 ZINC000037376362 569784350 /nfs/dbraw/zinc/78/43/50/569784350.db2.gz QYSPTWMIVFIDTR-UHFFFAOYSA-N 1 0 467.499 4.012 50 0 JIAARO Cc1c2c(ccc1Cl)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2[C@H]2CCCN21 ZINC000101343026 569793588 /nfs/dbraw/zinc/79/35/88/569793588.db2.gz QVQZBZKNTZZNHW-ZHSNQQFMSA-N 1 0 490.774 4.386 50 0 JIAARO CCC(=O)N1CCc2ccc(OCc3ccc(C(=O)NCC[NH+](C)C)o3)cc2[C@@H]1c1cccc(F)c1 ZINC000037605366 569798733 /nfs/dbraw/zinc/79/87/33/569798733.db2.gz YZXRWDLPTGWRTE-MHZLTWQESA-N 1 0 493.579 4.173 50 0 JIAARO CCCc1nc2c(c(=O)n1CC(=O)Nc1cc(Cl)ccc1C)CCN(Cc1ccccc1)C2 ZINC000101878946 569807072 /nfs/dbraw/zinc/80/70/72/569807072.db2.gz GMYMPVTVXMLAJC-UHFFFAOYSA-N 1 0 464.997 4.355 50 0 JIAARO CCN(CC)C(=O)[C@@H]1CCC[N@@H+](C2CCN(c3ccc(NC(=O)c4ccc(OC)cc4)cc3)CC2)C1 ZINC000039371998 569809558 /nfs/dbraw/zinc/80/95/58/569809558.db2.gz XQUHGECKWHICLT-HSZRJFAPSA-N 1 0 492.664 4.497 50 0 JIAARO C[C@@H]1C[C@H](C)C[N@H+](C2CCN(C(=O)c3ccc4c(c3)nc3n(c4=O)CCCCCC3)CC2)C1 ZINC000040135633 569817423 /nfs/dbraw/zinc/81/74/23/569817423.db2.gz KDXGGWVUSRDKKX-BGYRXZFFSA-N 1 0 450.627 4.096 50 0 JIAARO C[C@@H]1C[C@@H](C)C[NH+](C2CCN(C(=O)c3ccc4c(c3)nc3n(c4=O)CCCCCC3)CC2)C1 ZINC000040135635 569817438 /nfs/dbraw/zinc/81/74/38/569817438.db2.gz KDXGGWVUSRDKKX-WOJBJXKFSA-N 1 0 450.627 4.096 50 0 JIAARO COC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC[NH+]3CCCCC3)N2[C@@H]1c1ccc(Cl)cc1 ZINC000102746833 569820205 /nfs/dbraw/zinc/82/02/05/569820205.db2.gz FJOUXDFSHHMEMK-JOCHJYFZSA-N 1 0 489.041 4.080 50 0 JIAARO COC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC[C@@H]3CCC[N@@H+]3C)N2[C@@H]1c1ccccc1Cl ZINC000102940420 569829463 /nfs/dbraw/zinc/82/94/63/569829463.db2.gz XENKHXIEDMXBBM-KSFYIVLOSA-N 1 0 489.041 4.079 50 0 JIAARO CCOc1ccc2nc(N3CCC[C@H](C(=O)NCCC[NH+]4C[C@@H](C)C[C@H](C)C4)C3)sc2c1 ZINC000103661562 569836863 /nfs/dbraw/zinc/83/68/63/569836863.db2.gz TVZBEROPVBIUNE-UFYCRDLUSA-N 1 0 458.672 4.396 50 0 JIAARO Cc1ccc2c(c1)[C@H]1C[N@H+](C)CC[C@H]1N2C(=O)CCCN1C(=O)c2cccc3cccc(c32)C1=O ZINC000104104417 569840961 /nfs/dbraw/zinc/84/09/61/569840961.db2.gz GUUPDMWWFXFUDR-ILBGXUMGSA-N 1 0 467.569 4.359 50 0 JIAARO O=C(NCC[NH+]1CCCCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ccccc3)C[C@H]12 ZINC000104920825 569847323 /nfs/dbraw/zinc/84/73/23/569847323.db2.gz HSYZXMMCUSKGDN-ILBGXUMGSA-N 1 0 486.582 4.175 50 0 JIAARO CSc1ccccc1C[NH+]1CCC(CNS(=O)(=O)c2ccc(Br)s2)CC1 ZINC000049523476 569848170 /nfs/dbraw/zinc/84/81/70/569848170.db2.gz JEWRWAUKMKVZMB-UHFFFAOYSA-N 1 0 475.499 4.423 50 0 JIAARO CCCC(=O)OC[C@@H](O)C[N@@H+](Cc1ccc(F)cc1)C[C@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000104984432 569848537 /nfs/dbraw/zinc/84/85/37/569848537.db2.gz RAROPIHSGXIZIS-FCHUYYIVSA-N 1 0 462.949 4.179 50 0 JIAARO CCc1nn(-c2ccccc2)c(Oc2ccccc2)c1CN(C[C@@H](O)COC)C[C@@H]1CCCO1 ZINC000105001942 569848963 /nfs/dbraw/zinc/84/89/63/569848963.db2.gz RRRBXZYWRFBZCO-VWNXMTODSA-N 1 0 465.594 4.215 50 0 JIAARO CC(C)[C@H]([NH2+]CC(=O)N(CC(=O)Nc1ccccc1)Cc1ccco1)c1ccc2c(c1)OCCCO2 ZINC000049600782 569849573 /nfs/dbraw/zinc/84/95/73/569849573.db2.gz UOGNIGNUGWANHT-NDEPHWFRSA-N 1 0 491.588 4.395 50 0 JIAARO Cc1ccc(OC[C@H]2c3ccsc3CCN2C(=O)C[N@@H+](C[C@@H](O)COC(C)C)C(C)C)cc1 ZINC000105004251 569849598 /nfs/dbraw/zinc/84/95/98/569849598.db2.gz LBKGXMYTMVBARQ-QPPBQGQZSA-N 1 0 474.667 4.058 50 0 JIAARO Cc1ccc(Cl)cc1N1CC[NH+](C[C@@H]2C(=O)O[C@@H]3CC4=CCC[C@H](C)[C@@]4(C)[C@@H](O)[C@H]23)CC1 ZINC000049626724 569849924 /nfs/dbraw/zinc/84/99/24/569849924.db2.gz AQMMEIYJVYEMNA-XRAFDANXSA-N 1 0 459.030 4.055 50 0 biogenic JIAARO COC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3CCC(C(C)C)=CC3=CC[C@H]12 ZINC000106588169 569854369 /nfs/dbraw/zinc/85/43/69/569854369.db2.gz RXZFXXOELOTXNZ-JLWWNEAZSA-N 1 0 472.674 4.043 50 0 biogenic JIAARO Cc1cccc(C(=O)OCc2c(COC(=O)c3cccc(C)c3)[n+](=O)c3ccccc3n2O)c1 ZINC000137909153 569865439 /nfs/dbraw/zinc/86/54/39/569865439.db2.gz ZDMXAMVOFVZWIH-UHFFFAOYSA-N 1 0 459.478 4.124 50 0 JIAARO COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(F)cc3)C[C@@H]1[C@@H](C(=O)NCc1ccccc1)C2 ZINC000169678708 569869237 /nfs/dbraw/zinc/86/92/37/569869237.db2.gz ZEPIMHRPBCUXDU-AHKZPQOWSA-N 1 0 459.565 4.014 50 0 JIAARO COCCN1C(=O)c2ccccc2[C@H](C(=O)NCCC[NH+]2C[C@H](C)C[C@@H](C)C2)[C@@H]1c1ccc(F)cc1 ZINC000169766838 569872421 /nfs/dbraw/zinc/87/24/21/569872421.db2.gz KVAOPTHHEFJMMN-UXUXNBJMSA-N 1 0 495.639 4.237 50 0 JIAARO Cc1ccc(C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(c4cc(C)ccc4NC3=O)[C@@]23c2ccccc2NC3=O)cc1 ZINC000229667773 570040965 /nfs/dbraw/zinc/04/09/65/570040965.db2.gz PICJIFBNVOJSFY-HWUWQJTLSA-N 1 0 477.564 4.318 50 0 JIAARO COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(Cl)cc3)C[C@H]1[C@H](C(=O)NCCC(C)C)C2 ZINC000230138068 570045771 /nfs/dbraw/zinc/04/57/71/570045771.db2.gz IJDNGSDGRNZCKZ-NOZRDPDXSA-N 1 0 456.030 4.374 50 0 JIAARO O=C([C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@H]12)N1CCOCC1 ZINC000247957669 570071764 /nfs/dbraw/zinc/07/17/64/570071764.db2.gz WDFKFJPXMZHUFO-JTHBVZDNSA-N 1 0 493.957 4.081 50 0 JIAARO O=C1CCCN1CCC[NH2+]Cc1nn(Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1 ZINC000253616750 570105048 /nfs/dbraw/zinc/10/50/48/570105048.db2.gz MNBVSYCTOPQWHA-UHFFFAOYSA-N 1 0 458.393 4.402 50 0 JIAARO CC[NH+](CC)[C@@H]1CCN(Cc2ccc3c(n2)sc(C(=O)OC)c3NC(=O)c2ccccc2)C1 ZINC000299787216 570176842 /nfs/dbraw/zinc/17/68/42/570176842.db2.gz PTKMWAGIEXZEGW-LJQANCHMSA-N 1 0 466.607 4.251 50 0 JIAARO CC[NH+](CC)CCn1c(SCC(=O)NCc2ccccc2)nc2c3ccccc3sc2c1=O ZINC000002961764 194182004 /nfs/dbraw/zinc/18/20/04/194182004.db2.gz ZEWFJYBVIKDCCU-UHFFFAOYSA-N 1 0 480.659 4.362 50 0 JIAARO CC[N@H+](CCCNC(=O)c1nn(-c2ccccc2OC)c(=O)c2ccccc21)Cc1ccccc1 ZINC000002943888 194175449 /nfs/dbraw/zinc/17/54/49/194175449.db2.gz JZDRDIQFKDUTQK-UHFFFAOYSA-N 1 0 470.573 4.036 50 0 JIAARO CC[N@H+](CCCNC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2ccccc21)Cc1ccccc1 ZINC000002943988 194175846 /nfs/dbraw/zinc/17/58/46/194175846.db2.gz HONXWILLQBWVFX-UHFFFAOYSA-N 1 0 470.573 4.036 50 0 JIAARO CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@H](C)[C@H](c2cccs2)[NH+]2CCCC2)c1 ZINC000003257959 194254079 /nfs/dbraw/zinc/25/40/79/194254079.db2.gz PHFJYWOZRXOMNY-IIBYNOLFSA-N 1 0 484.087 4.387 50 0 JIAARO CCCn1c2ccccc2c2cnn(CC(=O)NCc3ccc(C[N@@H+]4CCCC[C@H]4CC)o3)c(=O)c21 ZINC000009153459 194571219 /nfs/dbraw/zinc/57/12/19/194571219.db2.gz JCRYRVWRWYOKKR-HXUWFJFHSA-N 1 0 489.620 4.435 50 0 JIAARO CCOC(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)COc2ccc(Cl)cc2Cl)c1 ZINC000009908034 195019000 /nfs/dbraw/zinc/01/90/00/195019000.db2.gz ZIDIBQCEGDNELQ-UHFFFAOYSA-N 1 0 480.392 4.330 50 0 JIAARO COc1ccc([C@H](CNC(=O)c2ccc(NS(=O)(=O)c3cc(C)ccc3C)cc2)[NH+](C)C)cc1 ZINC000012604966 195050322 /nfs/dbraw/zinc/05/03/22/195050322.db2.gz PPDXRPLRINYFCE-DEOSSOPVSA-N 1 0 481.618 4.146 50 0 JIAARO CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C[NH2+][C@H](C)c1cc(C)ccc1C ZINC000012753977 195107510 /nfs/dbraw/zinc/10/75/10/195107510.db2.gz FIZLUULLWJXNLD-HXUWFJFHSA-N 1 0 473.639 4.166 50 0 JIAARO CCN(CC)S(=O)(=O)c1cc(C(=O)NC[C@H](c2cccc(OC)c2)[NH+](CC)CC)ccc1Cl ZINC000012768483 195115998 /nfs/dbraw/zinc/11/59/98/195115998.db2.gz PFOXPDWAXRSSBA-JOCHJYFZSA-N 1 0 496.073 4.192 50 0 JIAARO COc1cccc([C@@H](CNC(=O)[C@@H](NC(=O)c2ccccc2Cl)C(C)C)[NH+]2CCCC2)c1 ZINC000012773134 195118933 /nfs/dbraw/zinc/11/89/33/195118933.db2.gz QGIXOLRKUIKOQO-PKTZIBPZSA-N 1 0 458.002 4.056 50 0 JIAARO COc1ccc([C@H](CNC(=O)c2ccccc2I)[NH+]2CCCCC2)cc1 ZINC000012780166 195123937 /nfs/dbraw/zinc/12/39/37/195123937.db2.gz WDSIKGLSMFCFCN-FQEVSTJZSA-N 1 0 464.347 4.257 50 0 JIAARO COc1cc(OC)cc(C(=O)N[C@@H](C(=O)NC[C@@H](c2cccs2)[NH+]2CCC(C)CC2)C(C)C)c1 ZINC000012790909 195131987 /nfs/dbraw/zinc/13/19/87/195131987.db2.gz UDBCJWGSLHGDHB-LADGPHEKSA-N 1 0 487.666 4.109 50 0 JIAARO C[C@@H]1CCCN(S(=O)(=O)c2cc(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)ccc2Cl)C1 ZINC000012800181 195138740 /nfs/dbraw/zinc/13/87/40/195138740.db2.gz MNSJOCBQEFCLFC-LJQANCHMSA-N 1 0 490.069 4.155 50 0 JIAARO COc1ccc(-c2noc(CCC(=O)NC[C@H](c3cccs3)[NH+]3CCC(C)CC3)n2)cc1OC ZINC000012803736 195140508 /nfs/dbraw/zinc/14/05/08/195140508.db2.gz HAPHMUSTACVQLG-LJQANCHMSA-N 1 0 484.622 4.337 50 0 JIAARO C[C@@H]1C[C@H](C)C[N@@H+](CCCNC(=O)CN2C(=O)/C(=C\c3cccc(F)c3)Oc3ccccc32)C1 ZINC000020730699 195209996 /nfs/dbraw/zinc/20/99/96/195209996.db2.gz BQPMHRMSNBOYRR-LZSGNZRWSA-N 1 0 465.569 4.076 50 0 JIAARO Cc1cc(C)c2c(n1)SCCN2C(=O)Nc1ccc(C(=O)NCC[NH+]2CCCCCC2)cc1 ZINC000020939509 195254572 /nfs/dbraw/zinc/25/45/72/195254572.db2.gz UCUSAZKXDQDRAN-UHFFFAOYSA-N 1 0 467.639 4.448 50 0 JIAARO Cc1cccc(N2CCN(C(=O)c3cnn(-c4ccc(F)cc4F)c3C3CC[NH2+]CC3)CC2)c1C ZINC000020940966 195255094 /nfs/dbraw/zinc/25/50/94/195255094.db2.gz GDRKOKOEKVMHED-UHFFFAOYSA-N 1 0 479.575 4.197 50 0 JIAARO Cc1nn(-c2ccc(C)cc2)c(-n2cccc2)c1C(=O)NCCCN1CCC([NH+]2CCCCC2)CC1 ZINC000020933746 195252162 /nfs/dbraw/zinc/25/21/62/195252162.db2.gz XSSMDJQTUQYOGU-UHFFFAOYSA-N 1 0 488.680 4.350 50 0 JIAARO C[C@H]1CCCC[N@@H+]1CCNC(=O)C1CCN(c2nc3ccccc3n2Cc2cccc(F)c2)CC1 ZINC000021158994 195285833 /nfs/dbraw/zinc/28/58/33/195285833.db2.gz SGCJQLGUSGFQJH-NRFANRHFSA-N 1 0 477.628 4.431 50 0 JIAARO Cc1ccc(C)c(Cn2c3ccccc3nc2N2CCC(C(=O)NCC[NH+]3CCCC3)CC2)c1 ZINC000021159766 195286568 /nfs/dbraw/zinc/28/65/68/195286568.db2.gz NVUKXEGTSQCNFZ-UHFFFAOYSA-N 1 0 459.638 4.130 50 0 JIAARO CC(C)[N@H+](CCCNC(=O)C1CCN(c2nc3cccnc3s2)CC1)Cc1ccccc1 ZINC000021163768 195288556 /nfs/dbraw/zinc/28/85/56/195288556.db2.gz OTYJEDHALVVOQG-UHFFFAOYSA-N 1 0 451.640 4.325 50 0 JIAARO CCOc1ccc(-c2c(C)nn3c2ncc(C(=O)NCCC[NH+]2CCCCC2)c3C)cc1OCC ZINC000021913950 195331605 /nfs/dbraw/zinc/33/16/05/195331605.db2.gz BHTAMQALUUUHIU-UHFFFAOYSA-N 1 0 479.625 4.416 50 0 JIAARO C[N@H+](CCNC(=O)c1c2c(nc3ccccc31)C(=O)N(C1CCCCC1)C2)Cc1ccccc1 ZINC000021915291 195332037 /nfs/dbraw/zinc/33/20/37/195332037.db2.gz FJOQKBFBQMLLCJ-UHFFFAOYSA-N 1 0 456.590 4.385 50 0 JIAARO C[N@H+](Cc1ccccc1NCC(=O)N([C@@H]1CCS(=O)(=O)C1)C1CCCCC1)C1CCCCC1 ZINC000057585540 195350919 /nfs/dbraw/zinc/35/09/19/195350919.db2.gz JICYYQOGBWYAED-XMMPIXPASA-N 1 0 475.699 4.211 50 0 JIAARO COc1cccc(OC)c1Oc1ccc(CNC(=O)NCCCC[NH+]2CCC(C)CC2)cn1 ZINC000058159307 195368486 /nfs/dbraw/zinc/36/84/86/195368486.db2.gz PEULBFUMIQASKT-UHFFFAOYSA-N 1 0 456.587 4.202 50 0 JIAARO CC(C)[C@@H](NC(=O)c1cccs1)C(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000058169379 195370555 /nfs/dbraw/zinc/37/05/55/195370555.db2.gz USSURZRSYXXNRT-RUZDIDTESA-N 1 0 476.646 4.463 50 0 JIAARO CCCC[N@H+](C)CC1CCN(c2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)CC1 ZINC000059394389 195398496 /nfs/dbraw/zinc/39/84/96/195398496.db2.gz YABIQKMYSSBSHD-UHFFFAOYSA-N 1 0 457.928 4.248 50 0 JIAARO Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000103537794 130642597 /nfs/dbraw/zinc/64/25/97/130642597.db2.gz NJXYULHSTSKAPV-FLFXDLLNSA-N 1 0 470.356 4.041 50 0 JIAARO CC(C)NC(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)c1 ZINC000033033772 519717242 /nfs/dbraw/zinc/71/72/42/519717242.db2.gz LAMWXFNQWFLZDG-UHFFFAOYSA-N 1 0 484.666 4.083 50 0 JIAARO CC(=O)Nc1ccc2nc(N3CCC(C(=O)N4CC[NH+](C5CCCCC5)CC4)CC3)cc(C)c2c1 ZINC000021704169 519734901 /nfs/dbraw/zinc/73/49/01/519734901.db2.gz LZKCBCVJOWQXKG-UHFFFAOYSA-N 1 0 477.653 4.195 50 0 JIAARO CCC[NH+]1CCN(c2ncnc3sc(C(=O)N[C@H](C)CCc4ccccc4)c(C)c32)CC1 ZINC000033048409 519860401 /nfs/dbraw/zinc/86/04/01/519860401.db2.gz KPJKYPPNTPYJLO-GOSISDBHSA-N 1 0 451.640 4.283 50 0 JIAARO CCC[NH+]1CCN(c2ncnc3sc(C(=O)Nc4c(Cl)cc(OC)cc4OC)c(C)c32)CC1 ZINC000033048472 519860581 /nfs/dbraw/zinc/86/05/81/519860581.db2.gz MFMZBTLVCXEKEW-UHFFFAOYSA-N 1 0 490.029 4.455 50 0 JIAARO CCCC(=O)OC[C@H](O)C[N@@H+](Cc1ccc(F)cc1)C[C@@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000036146326 519881238 /nfs/dbraw/zinc/88/12/38/519881238.db2.gz RAROPIHSGXIZIS-YADHBBJMSA-N 1 0 462.949 4.179 50 0 JIAARO CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1C)C[C@H](O)COCc1ccco1 ZINC000036309939 520318421 /nfs/dbraw/zinc/31/84/21/520318421.db2.gz IMKSQKYNHQRJTC-URXFXBBRSA-N 1 0 498.645 4.054 50 0 JIAARO CCOC(=O)N1CCC([NH2+]Cc2cc3cc(OC)c(OC)cc3n(Cc3ccc(C)cc3)c2=O)CC1 ZINC000014973556 520930714 /nfs/dbraw/zinc/93/07/14/520930714.db2.gz OZHGFCGVTAPCLH-UHFFFAOYSA-N 1 0 493.604 4.086 50 0 JIAARO CC[N@H+](CCNC(=O)[C@@H]1CCCN(c2ccnc(-c3cccc(F)c3)n2)C1)Cc1ccccc1 ZINC000064929069 521067409 /nfs/dbraw/zinc/06/74/09/521067409.db2.gz XQVZFZQJMXQBBC-HSZRJFAPSA-N 1 0 461.585 4.137 50 0 JIAARO CCC[C@H](O)C[N@H+](CCCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1 ZINC000036309127 521181286 /nfs/dbraw/zinc/18/12/86/521181286.db2.gz ODWRUIWCKMYZIS-URXFXBBRSA-N 1 0 474.667 4.061 50 0 JIAARO CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+](C)C)cc1OCC ZINC000008915901 521274874 /nfs/dbraw/zinc/27/48/74/521274874.db2.gz NIJSTDVOCGITID-QHCPKHFHSA-N 1 0 450.535 4.087 50 0 JIAARO CCOc1ccccc1-n1c(C[NH2+]CCc2ccc(OC)c(OC)c2)nc2ccccc2c1=O ZINC000020387880 521443036 /nfs/dbraw/zinc/44/30/36/521443036.db2.gz XPEXEPKLKPGCFN-UHFFFAOYSA-N 1 0 459.546 4.134 50 0 JIAARO CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CC[NH+](Cc1ccc(SC)cc1)CC2 ZINC000014745665 521525571 /nfs/dbraw/zinc/52/55/71/521525571.db2.gz BUFSYMOATBHXAA-UHFFFAOYSA-N 1 0 452.624 4.055 50 0 JIAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)C[C@@H](O)COCC(C)C ZINC000036309622 521536587 /nfs/dbraw/zinc/53/65/87/521536587.db2.gz QZRYXBNOHVKRHD-QPPBQGQZSA-N 1 0 492.657 4.138 50 0 JIAARO CCCn1c(C[NH2+][C@H](C)c2ccc3c(c2)CCCC3)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000012520389 521629441 /nfs/dbraw/zinc/62/94/41/521629441.db2.gz DUDHHVCVRFSPQS-HXUWFJFHSA-N 1 0 496.677 4.197 50 0 JIAARO COc1cc(C[NH+]2CCC(O)(c3ccc4oc(C(=O)N5CCSCC5)cc4c3)CC2)cc(OC)c1 ZINC000014957494 522368472 /nfs/dbraw/zinc/36/84/72/522368472.db2.gz CFMKDKGPDRNCPZ-UHFFFAOYSA-N 1 0 496.629 4.123 50 0 JIAARO CC[C@H](NC(=O)C[N@@H+]1CCC[C@H](C(=O)Nc2ccccc2)C1)c1ccc(Br)cc1 ZINC000012327678 522388130 /nfs/dbraw/zinc/38/81/30/522388130.db2.gz LUEWFYDJRLPDKW-RXVVDRJESA-N 1 0 458.400 4.367 50 0 JIAARO COc1cc(OC)c(OC)cc1CNc1nc(C)c(-c2ccn(C[C@@H]3CCC[N@H+](C)C3)n2)s1 ZINC000014981599 522827574 /nfs/dbraw/zinc/82/75/74/522827574.db2.gz LUKGTKMMHHMYFK-QGZVFWFLSA-N 1 0 471.627 4.295 50 0 JIAARO COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CC[NH+](Cc1nc3ccccc3s1)CC2 ZINC000014749308 523288646 /nfs/dbraw/zinc/28/86/46/523288646.db2.gz UREWUXVDEPKLLA-UHFFFAOYSA-N 1 0 478.618 4.132 50 0 JIAARO COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CC[NH+]([C@H](C)CCc1ccccc1)CC2 ZINC000014740402 523289147 /nfs/dbraw/zinc/28/91/47/523289147.db2.gz ZQGHPVIWCQMSQL-HSZRJFAPSA-N 1 0 493.648 4.352 50 0 JIAARO COc1ccc(-c2onc(C)c2C)cc1S(=O)(=O)NCC1CC[NH+](Cc2cccc(F)c2)CC1 ZINC000008600334 523307641 /nfs/dbraw/zinc/30/76/41/523307641.db2.gz GTIVYIXEMCUZKV-UHFFFAOYSA-N 1 0 487.597 4.297 50 0 JIAARO COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)OC[C@H]2CCC[N@@H+]3CCCC[C@H]23)cc1OC ZINC000036057498 523382140 /nfs/dbraw/zinc/38/21/40/523382140.db2.gz IYIOPCNBPWTIBE-KSENVJNYSA-N 1 0 478.589 4.282 50 0 JIAARO CCc1c(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)c(=O)cc(C)n1Cc1ccccc1OC ZINC000012455355 523691624 /nfs/dbraw/zinc/69/16/24/523691624.db2.gz LYBZACLUSZQCHB-UHFFFAOYSA-N 1 0 473.617 4.170 50 0 JIAARO COCC[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1)C[C@H](O)COCC(C)C ZINC000036305333 523735886 /nfs/dbraw/zinc/73/58/86/523735886.db2.gz JKTYJZXMIHNTIO-QHCPKHFHSA-N 1 0 497.636 4.370 50 0 JIAARO CC[C@H](C(=O)NCC[N@@H+]([C@@H](C)CC)C1CCCCC1)n1c2ccccc2c2nc(=O)cc(C)n21 ZINC000020464985 523775759 /nfs/dbraw/zinc/77/57/59/523775759.db2.gz UUWVEWGVCGHKCK-WMZHIEFXSA-N 1 0 465.642 4.458 50 0 JIAARO COc1ccc(C(NC(=O)C[NH2+]CCOc2ccc(Cl)cc2)c2ccc(OC)cc2)cc1 ZINC000016046921 523796755 /nfs/dbraw/zinc/79/67/55/523796755.db2.gz AIUWWDYMYHUGOH-UHFFFAOYSA-N 1 0 454.954 4.231 50 0 JIAARO COCCN1C(=O)N(CCc2ccccc2)C(=O)C12CC[NH+](Cc1ccccc1-c1ccco1)CC2 ZINC000014744240 523801300 /nfs/dbraw/zinc/80/13/00/523801300.db2.gz FITGPKVXZUARKA-UHFFFAOYSA-N 1 0 487.600 4.435 50 0 JIAARO CCc1ccc(N2CC[C@H](C(=O)NCC3CC[NH+](Cc4ccc(Cl)cc4)CC3)C2=O)cc1 ZINC000046012169 523964896 /nfs/dbraw/zinc/96/48/96/523964896.db2.gz UHGLFOKOHDZBEB-XMMPIXPASA-N 1 0 454.014 4.284 50 0 JIAARO COc1ccc(C[N@@H+](Cc2ccc3c(c2)OCO3)C[C@@H](O)COc2ccccc2C)cc1OC ZINC000036095882 524014259 /nfs/dbraw/zinc/01/42/59/524014259.db2.gz IPSQHGBKZAVYJT-JOCHJYFZSA-N 1 0 465.546 4.183 50 0 JIAARO COc1ccc(CN2C(=O)c3cccc(N4CC[NH+](C[C@H](C)c5ccccc5)CC4)c3C2=O)cc1 ZINC000012246747 524022380 /nfs/dbraw/zinc/02/23/80/524022380.db2.gz UYVYBKREGSGBPM-NRFANRHFSA-N 1 0 469.585 4.417 50 0 JIAARO CN(C)C(=O)c1nn(CC2CCCCC2)c2c1C[C@H]([NH2+]C1CCN(Cc3ccccc3)CC1)CC2 ZINC000014754616 524032188 /nfs/dbraw/zinc/03/21/88/524032188.db2.gz JFVPHFVPRMMJHV-RUZDIDTESA-N 1 0 477.697 4.277 50 0 JIAARO CN1c2ccccc2[C@@]2(C1=O)[C@@H](C(=O)Nc1c(F)cc(F)cc1Br)C[C@@H]1CCC[N@@H+]12 ZINC000020514159 524035793 /nfs/dbraw/zinc/03/57/93/524035793.db2.gz HWMDVCMUKMUZBX-IEROGBPDSA-N 1 0 476.321 4.022 50 0 biogenic JIAARO COc1ccc(C[C@@H]([NH2+]CC(=O)NCCc2c[nH]c3ccccc23)c2ccc(OC)cc2)cc1 ZINC000016694982 524139913 /nfs/dbraw/zinc/13/99/13/524139913.db2.gz MBYPDGFRSLNKFQ-HHHXNRCGSA-N 1 0 457.574 4.417 50 0 JIAARO C[C@@H](C(=O)NCC[NH+]1CCCC1)C1CCN(C(=O)c2ccc3oc(-c4ccccc4)nc3c2)CC1 ZINC000065005785 524187176 /nfs/dbraw/zinc/18/71/76/524187176.db2.gz KJSLRSGIUKJWAW-HXUWFJFHSA-N 1 0 474.605 4.195 50 0 JIAARO C[C@@H]1CCC[N@H+](CCCNC(=O)c2cccc(NC(=O)c3nnc(COc4ccccc4)s3)c2)C1 ZINC000033027263 524222233 /nfs/dbraw/zinc/22/22/33/524222233.db2.gz XQZYPCUGMRCWCS-LJQANCHMSA-N 1 0 493.633 4.221 50 0 JIAARO COc1ccc(F)c(C[NH+]2CCC([C@@H](Cc3ccccc3)N(C)C(=O)c3cc(C)nn3C)CC2)c1 ZINC000014991766 524273709 /nfs/dbraw/zinc/27/37/09/524273709.db2.gz YTDACOUTSBOXNX-AREMUKBSSA-N 1 0 478.612 4.472 50 0 JIAARO Cc1cc(C)cc(OCc2nnc(C(=O)Nc3cccc(C(=O)NCC[NH+]4CCCCC4)c3)s2)c1 ZINC000033027476 524455757 /nfs/dbraw/zinc/45/57/57/524455757.db2.gz DPFVFWYLLDQXDY-UHFFFAOYSA-N 1 0 493.633 4.202 50 0 JIAARO Cc1cccc(N2CC[NH+](Cc3cccc(OCCCNC(=O)c4ccncc4)c3)CC2)c1C ZINC000014884782 524558720 /nfs/dbraw/zinc/55/87/20/524558720.db2.gz UUJQDDJABPZIFJ-UHFFFAOYSA-N 1 0 458.606 4.220 50 0 JIAARO Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)NC[C@@H](c3ccccc3)[NH+](C)C)c2)c1 ZINC000021869850 524693101 /nfs/dbraw/zinc/69/31/01/524693101.db2.gz MSGGBYUVGLHZSI-DEOSSOPVSA-N 1 0 451.592 4.137 50 0 JIAARO Cc1cccc(OCC(=O)Nc2ccc3c(c2)nc(CN2CC[NH+](Cc4ccccc4)CC2)n3C)c1 ZINC000022804875 524722443 /nfs/dbraw/zinc/72/24/43/524722443.db2.gz YULNSQDXLKLQHP-UHFFFAOYSA-N 1 0 483.616 4.217 50 0 JIAARO C[C@@H](Cc1cccnc1)[NH2+]C1CCN(c2ccc(CC(=O)NCCc3cccc(F)c3)cc2)CC1 ZINC000014986880 524926078 /nfs/dbraw/zinc/92/60/78/524926078.db2.gz LEWIOHMLCCWUMH-QFIPXVFZSA-N 1 0 474.624 4.312 50 0 JIAARO C[C@H](NC(=O)COc1ccccc1)c1nnc2n1CC[N@@H+](Cc1ccc3c(c1)Cc1ccccc1-3)CC2 ZINC000014995701 524973236 /nfs/dbraw/zinc/97/32/36/524973236.db2.gz WHZANTFDYCKLQL-NRFANRHFSA-N 1 0 493.611 4.164 50 0 JIAARO C[C@@H](NC(=O)CCc1ccccc1)c1nnc2n1CC[N@@H+](Cc1ccccc1-c1ccco1)CC2 ZINC000014978645 525093389 /nfs/dbraw/zinc/09/33/89/525093389.db2.gz NOVZUJCCCVECNZ-OAQYLSRUSA-N 1 0 469.589 4.406 50 0 JIAARO C[C@@H](NC(=O)COc1ccccc1)c1nnc2n1CC[N@@H+](Cc1ccc3c(c1)Cc1ccccc1-3)CC2 ZINC000014995699 525120320 /nfs/dbraw/zinc/12/03/20/525120320.db2.gz WHZANTFDYCKLQL-OAQYLSRUSA-N 1 0 493.611 4.164 50 0 JIAARO C[C@H](NC(=O)c1ccc(N2CCC([NH+]3CCN(c4ccccn4)CC3)CC2)cc1)c1ccccc1 ZINC000014990304 525214942 /nfs/dbraw/zinc/21/49/42/525214942.db2.gz FMHZGQROUXLATO-QHCPKHFHSA-N 1 0 469.633 4.364 50 0 JIAARO Cc1ccccc1NC(=O)c1nnc(COc2ccc(C(=O)NCCC[NH+]3CCCCC3)cc2)s1 ZINC000033114300 525264537 /nfs/dbraw/zinc/26/45/37/525264537.db2.gz WQHYTFJKMRMYMZ-UHFFFAOYSA-N 1 0 493.633 4.284 50 0 JIAARO Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NC[C@@H](c3ccccc3)[NH+]3CCCC3)c2)cc1 ZINC000012525894 525305403 /nfs/dbraw/zinc/30/54/03/525305403.db2.gz NDZYWUCRPJSAFE-VWLOTQADSA-N 1 0 463.603 4.363 50 0 JIAARO Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)c2)cc1F ZINC000012520855 525611499 /nfs/dbraw/zinc/61/14/99/525611499.db2.gz DBCUBSHSBILWMT-UHFFFAOYSA-N 1 0 481.593 4.329 50 0 JIAARO Cc1ccc([C@H](CNC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)[NH+]2CCC(C)CC2)o1 ZINC000021659857 525959533 /nfs/dbraw/zinc/95/95/33/525959533.db2.gz XXSHUEHVGSUILA-FQEVSTJZSA-N 1 0 451.523 4.217 50 0 JIAARO CSc1ccc2cc(C[NH2+]Cc3cccnc3)c(=O)n(C[C@H]3COc4ccccc4O3)c2c1 ZINC000014889639 526082706 /nfs/dbraw/zinc/08/27/06/526082706.db2.gz IVHRBDIXYHDMCR-NRFANRHFSA-N 1 0 459.571 4.248 50 0 JIAARO Cc1cc(=O)c(C(=O)NCc2ccc(Cl)cc2)c(CCc2ccccc2)n1CC[NH+](C)C ZINC000014980142 526131132 /nfs/dbraw/zinc/13/11/32/526131132.db2.gz HBAKDNFEHVSTJZ-UHFFFAOYSA-N 1 0 451.998 4.087 50 0 JIAARO Cc1ccc2c(c1)N(C(=O)N1CCC(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)CC1)C[C@@H](C)O2 ZINC000020489333 526168593 /nfs/dbraw/zinc/16/85/93/526168593.db2.gz KRJIMEMJFNGZFZ-JOCHJYFZSA-N 1 0 490.648 4.195 50 0 JIAARO O=C1CC[C@@H]([NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)CCN1Cc1ccc2ccccc2c1 ZINC000023361513 526991122 /nfs/dbraw/zinc/99/11/22/526991122.db2.gz WOYYVBVINNPRIA-AREMUKBSSA-N 1 0 471.601 4.267 50 0 JIAARO O=C1N(Cc2ccccc2)C(=O)C2(CC[NH+](Cc3ccc(O)cc3)CC2)N1CCc1ccccc1 ZINC000014750324 527037754 /nfs/dbraw/zinc/03/77/54/527037754.db2.gz ILQHLQMQYMQRRF-UHFFFAOYSA-N 1 0 469.585 4.434 50 0 JIAARO O=S(=O)(c1ccc(F)cc1)N(c1ccc2c(c1)OCO2)C1CC[NH+](Cc2cccs2)CC1 ZINC000034683849 527274985 /nfs/dbraw/zinc/27/49/85/527274985.db2.gz CTTJCBBUXKOODA-UHFFFAOYSA-N 1 0 474.579 4.476 50 0 JIAARO Nc1nc(CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)nc(Nc2ccccc2)n1 ZINC000019891080 527551427 /nfs/dbraw/zinc/55/14/27/527551427.db2.gz VRLXBGWQMKWOLJ-UHFFFAOYSA-N 1 0 451.578 4.105 50 0 JIAARO O=C(NCCC[NH+]1CCN(c2ccc(F)cc2)CC1)c1ccc2nc(Cc3ccccc3)oc2c1 ZINC000008611586 527668114 /nfs/dbraw/zinc/66/81/14/527668114.db2.gz DXLZCOKWZYDHIK-UHFFFAOYSA-N 1 0 472.564 4.500 50 0 JIAARO Cc1nn(C)cc1C[NH+]1CCC(O)(c2ccc3oc(C(=O)NCCc4ccccc4F)cc3c2)CC1 ZINC000014885645 527692293 /nfs/dbraw/zinc/69/22/93/527692293.db2.gz JATFDCIEVQLJIQ-UHFFFAOYSA-N 1 0 490.579 4.070 50 0 JIAARO C[NH+](C)CCCNc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)SC3 ZINC000002395999 554182810 /nfs/dbraw/zinc/18/28/10/554182810.db2.gz GEGKJISTPPEPGX-UHFFFAOYSA-N 1 0 472.684 4.008 50 0 JIAARO Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1ccc(Br)cc1)N(CC[NH+](C)C)C3=O ZINC000002858691 554384980 /nfs/dbraw/zinc/38/49/80/554384980.db2.gz FLUBZNRSVSZOKE-HXUWFJFHSA-N 1 0 455.352 4.279 50 0 JIAARO O=c1cccc2n1C[C@@H]1C[C@H]2C[N@H+](CCOc2ccc(-c3n[nH]cc3-c3ccccc3)c(O)c2)C1 ZINC000008791878 554685153 /nfs/dbraw/zinc/68/51/53/554685153.db2.gz IMWMUPXTXHAHKK-CTNGQTDRSA-N 1 0 468.557 4.109 50 0 biogenic JIAARO CC[C@H](C)Nc1nc(OCC(F)(F)F)nc(N2CC[NH+](C34CC5CC(CC(C5)C3)C4)CC2)n1 ZINC000008856792 554752791 /nfs/dbraw/zinc/75/27/91/554752791.db2.gz YUBRBCKVKHUPDS-BZSISCHUSA-N 1 0 468.568 4.114 50 0 JIAARO CC[N@@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(OC(=O)c4ccco4)c(OC)c2)N3)C1 ZINC000008928018 554825601 /nfs/dbraw/zinc/82/56/01/554825601.db2.gz WKXYYMWMSRXQPZ-HXUWFJFHSA-N 1 0 453.520 4.376 50 0 JIAARO Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000008940166 554831786 /nfs/dbraw/zinc/83/17/86/554831786.db2.gz CZDRCNISTUCIGG-UHFFFAOYSA-N 1 0 452.558 4.089 50 0 JIAARO CC(C)[N@H+](CCCNC(=O)CCC(=O)N1CCOc2ccc(Cl)cc21)Cc1ccccc1 ZINC000009286915 555060486 /nfs/dbraw/zinc/06/04/86/555060486.db2.gz IJHFAMNSWZRVOJ-UHFFFAOYSA-N 1 0 458.002 4.263 50 0 JIAARO Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)NCc2ccccc2C[NH+]2CCCC2)cc1 ZINC000009364866 555125209 /nfs/dbraw/zinc/12/52/09/555125209.db2.gz MLHZWMPZYZYUBX-UHFFFAOYSA-N 1 0 452.558 4.220 50 0 JIAARO COc1ccc2c(c1)oc1c(c2=O)[C@H](c2cccc(OC(C)C)c2)N(CCC[NH+](C)C)C1=O ZINC000009429497 555196626 /nfs/dbraw/zinc/19/66/26/555196626.db2.gz XSJVCBVNLZXJSZ-QHCPKHFHSA-N 1 0 450.535 4.086 50 0 JIAARO COc1ccc([C@@H](CNC(=O)[C@H]2CCCN(C(=O)Nc3ccccc3)C2)[NH+]2CCCCC2)cc1 ZINC000009446417 555219544 /nfs/dbraw/zinc/21/95/44/555219544.db2.gz BBLWFOFPAXKPSA-WIOPSUGQSA-N 1 0 464.610 4.283 50 0 JIAARO C[C@@H](NS(=O)(=O)c1cccc(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)c1)c1ccccc1 ZINC000009494101 555277671 /nfs/dbraw/zinc/27/76/71/555277671.db2.gz XROCLNUPDLVFAJ-OAQYLSRUSA-N 1 0 477.630 4.121 50 0 JIAARO CC(C)[NH+](CCn1c(SCC(=O)Nc2cccnc2Cl)nc2ccccc2c1=O)C(C)C ZINC000009506776 555290144 /nfs/dbraw/zinc/29/01/44/555290144.db2.gz YIVDFZHVVNABPB-UHFFFAOYSA-N 1 0 474.030 4.295 50 0 JIAARO O=C(NCC1CC[NH+](Cc2ccc(Cl)cc2)CC1)[C@@H]1CCN(c2ccc(Cl)cc2)C1=O ZINC000009527682 555320735 /nfs/dbraw/zinc/32/07/35/555320735.db2.gz PJICOLPPAVQFMU-QFIPXVFZSA-N 1 0 460.405 4.375 50 0 JIAARO O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000013163425 555361363 /nfs/dbraw/zinc/36/13/63/555361363.db2.gz WOTJVVSNDDMGMZ-SANMLTNESA-N 1 0 476.020 4.462 50 0 JIAARO O=C(NC[C@H](c1ccccc1)[NH+]1CCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 ZINC000009666579 555379222 /nfs/dbraw/zinc/37/92/22/555379222.db2.gz WRTDFYWKQPSIQC-JOCHJYFZSA-N 1 0 476.042 4.082 50 0 JIAARO CCOC(=O)c1ncoc1-c1ccccc1C(=O)NCCC[NH+]1CCN(c2cc(C)ccc2C)CC1 ZINC000013356681 555383358 /nfs/dbraw/zinc/38/33/58/555383358.db2.gz SECWTASMKAIXAJ-UHFFFAOYSA-N 1 0 490.604 4.077 50 0 JIAARO CCOc1ccc(C[NH+]2CCC(C(=O)N3CCN(c4ccccc4OCC)CC3)CC2)cc1 ZINC000009680338 555408257 /nfs/dbraw/zinc/40/82/57/555408257.db2.gz AOAPTXLNDFTYRE-UHFFFAOYSA-N 1 0 451.611 4.045 50 0 JIAARO CC[NH+](CC)CCn1c(=O)nc(SCC(=O)Nc2ccc(C(C)C)cc2)c2c1CCCC2 ZINC000009747194 555479006 /nfs/dbraw/zinc/47/90/06/555479006.db2.gz VQJBWIQIAXBHDN-UHFFFAOYSA-N 1 0 456.656 4.318 50 0 JIAARO O[C@@H](COc1ccc(-c2csnn2)cc1)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000019834905 555506293 /nfs/dbraw/zinc/50/62/93/555506293.db2.gz SAZBFACXQDQIBH-RUZDIDTESA-N 1 0 486.641 4.352 50 0 JIAARO COC(=O)c1sc2nc(C[N@H+](C)CCc3ccccc3)ccc2c1NC(=O)c1cc(C)nn1C ZINC000019835934 555506845 /nfs/dbraw/zinc/50/68/45/555506845.db2.gz UHZSKLNUTKIFOX-UHFFFAOYSA-N 1 0 477.590 4.052 50 0 JIAARO O=c1c2cc(NC(=S)NC3CC[NH+](Cc4ccccc4)CC3)ccc2nc2n1CCCCC2 ZINC000013572933 555511545 /nfs/dbraw/zinc/51/15/45/555511545.db2.gz LMACJXWEPSWDOL-UHFFFAOYSA-N 1 0 461.635 4.074 50 0 JIAARO Cc1c(C)n(CCC[NH+]2CCOCC2)c2ncn3nc(CSc4nc5ccccc5s4)nc3c12 ZINC000013607685 555531993 /nfs/dbraw/zinc/53/19/93/555531993.db2.gz UPGDGHKMTKDPPT-UHFFFAOYSA-N 1 0 493.662 4.320 50 0 JIAARO COc1cccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)N(C)C3CCCCC3)c2)[NH+]2CCCC2)c1 ZINC000010030567 555601111 /nfs/dbraw/zinc/60/11/11/555601111.db2.gz INPSDMGEOWNVCC-AREMUKBSSA-N 1 0 499.677 4.215 50 0 JIAARO CCCOc1ccc(N2C(=O)C[C@H](NCCC[NH+]3CCC(Cc4ccccc4)CC3)C2=O)cc1 ZINC000020035090 555609464 /nfs/dbraw/zinc/60/94/64/555609464.db2.gz YJJZISSFKQBPLI-SANMLTNESA-N 1 0 463.622 4.042 50 0 JIAARO CC[NH+](CC)CCn1c2ccccc2n(C[C@@H](O)COc2ccc(Cl)cc2Cl)c1=N ZINC000020081099 555630295 /nfs/dbraw/zinc/63/02/95/555630295.db2.gz CPQPZEJHVYXXIM-QGZVFWFLSA-N 1 0 451.398 4.011 50 0 JIAARO O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCc1ccccc1C[NH+]1CCCCC1 ZINC000010281817 555672620 /nfs/dbraw/zinc/67/26/20/555672620.db2.gz VDTYFNWLYXYYDQ-UHFFFAOYSA-N 1 0 483.678 4.096 50 0 JIAARO COc1c(Br)c2ccccc2cc1C(=O)Nc1ccccc1C(=O)NCC[NH+](C)C ZINC000010312759 555678833 /nfs/dbraw/zinc/67/88/33/555678833.db2.gz LGGKXLGPJUSWRM-UHFFFAOYSA-N 1 0 470.367 4.155 50 0 JIAARO COc1ccc(-c2nn(C)c3sc(C(=O)NCCC[NH+]4C[C@@H](C)C[C@H](C)C4)cc23)cc1OC ZINC000020233686 555724624 /nfs/dbraw/zinc/72/46/24/555724624.db2.gz JBSBQTNYEORTIT-IRXDYDNUSA-N 1 0 470.639 4.417 50 0 JIAARO O=C(c1ccc(Cl)cc1)c1ccc(OC[C@@H](O)CN2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000020294279 555762997 /nfs/dbraw/zinc/76/29/97/555762997.db2.gz DJFYBISBHODJNA-VWLOTQADSA-N 1 0 464.993 4.129 50 0 JIAARO CC[NH+](CC)CCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000011614770 555791692 /nfs/dbraw/zinc/79/16/92/555791692.db2.gz IOHMFDJLLRCKTJ-HSZRJFAPSA-N 1 0 480.561 4.014 50 0 JIAARO CC(C)CCN1C(=O)N(CCCc2ccncc2)C(=O)C12CC[NH+](Cc1ccc(F)cc1)CC2 ZINC000014530468 555817414 /nfs/dbraw/zinc/81/74/14/555817414.db2.gz MJYAVIQNENBYBD-UHFFFAOYSA-N 1 0 466.601 4.498 50 0 JIAARO O=C1N(Cc2ccccc2)C(=O)C2(CC[NH+](C3CCSCC3)CC2)N1CCc1ccccc1 ZINC000014534884 555823599 /nfs/dbraw/zinc/82/35/99/555823599.db2.gz WMOFVSZREMHUPG-UHFFFAOYSA-N 1 0 463.647 4.424 50 0 JIAARO COCCCN1C(=O)N(Cc2ccccn2)C(=O)C12CC[NH+](Cc1ccc(-c3ccco3)cc1)CC2 ZINC000014542257 555833073 /nfs/dbraw/zinc/83/30/73/555833073.db2.gz FZZFZTPRPVVPHA-UHFFFAOYSA-N 1 0 488.588 4.177 50 0 JIAARO O=C(Cc1cccs1)N1CCOc2ccc(C[NH+]3CCC(Oc4cccnc4)CC3)cc2C1 ZINC000011841837 555834200 /nfs/dbraw/zinc/83/42/00/555834200.db2.gz JRPVABMGFABXJM-UHFFFAOYSA-N 1 0 463.603 4.150 50 0 JIAARO Cc1c(C(=O)N2CCC([N@@H+]3CCC[C@@H](O)C3)CC2)sc2ncnc(NCCC3=CCCCC3)c12 ZINC000015002757 555847952 /nfs/dbraw/zinc/84/79/52/555847952.db2.gz KJFWAENYQZHRMD-OAQYLSRUSA-N 1 0 483.682 4.363 50 0 JIAARO O=C(Nc1cc(C[NH2+]C2C3CC4CC(C3)CC2C4)cc(C(=O)N2CCCC2)c1)c1ccccn1 ZINC000015005381 555850175 /nfs/dbraw/zinc/85/01/75/555850175.db2.gz QCRLZYPTCICYHS-UHFFFAOYSA-N 1 0 458.606 4.484 50 0 JIAARO COc1ccccc1NC(=O)c1cc2cc(C3(O)CC[NH+](Cc4cn(C)nc4C)CC3)ccc2o1 ZINC000015007656 555852362 /nfs/dbraw/zinc/85/23/62/555852362.db2.gz AVHRLWPPFJPJAD-UHFFFAOYSA-N 1 0 474.561 4.219 50 0 JIAARO Cc1ccc(NC(=O)c2ccc(CN3CC[NH2+]CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 ZINC000021981222 555859189 /nfs/dbraw/zinc/85/91/89/555859189.db2.gz BQQYXPHRXIZMDM-UHFFFAOYSA-N 1 0 479.588 4.248 50 0 endogenous,world JIAARO O[C@@H](COC(C(F)(F)F)C(F)(F)F)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000022036465 555865194 /nfs/dbraw/zinc/86/51/94/555865194.db2.gz OJVCHMUFIOZZTC-LJQANCHMSA-N 1 0 476.461 4.264 50 0 JIAARO COc1ccccc1CCNC(=O)Cc1ccc(N2CCC([NH2+][C@@H](C)Cc3cncs3)CC2)cc1 ZINC000011970266 555873636 /nfs/dbraw/zinc/87/36/36/555873636.db2.gz IMUASKUXDLHEHT-NRFANRHFSA-N 1 0 492.689 4.243 50 0 JIAARO OC1(c2cccnc2)CC[NH+](Cc2ccc3c(c2)CN(Cc2cc(F)ccc2F)CCO3)CC1 ZINC000012027037 555885944 /nfs/dbraw/zinc/88/59/44/555885944.db2.gz XBKOZPJETGYSGW-UHFFFAOYSA-N 1 0 465.544 4.238 50 0 JIAARO CC[C@]1(C2CC[NH+](C/C(C)=C/c3ccco3)CC2)NC(=O)N(CCc2scnc2C)C1=O ZINC000012037338 555890305 /nfs/dbraw/zinc/89/03/05/555890305.db2.gz RYQWYQIZGVEPSX-CQLKWFSRSA-N 1 0 456.612 4.103 50 0 JIAARO Cc1cccc(N2CCN(C(=O)CC[N@H+]3Cc4ccccc4O[C@H](c4ccccc4F)C3)CC2)n1 ZINC000012042618 555894992 /nfs/dbraw/zinc/89/49/92/555894992.db2.gz NRVXBMZGHBFEFM-SANMLTNESA-N 1 0 474.580 4.204 50 0 JIAARO Cc1nn(C)c(C)c1[C@H](C)[NH2+]C1CCN(c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)CC1 ZINC000012052744 555896730 /nfs/dbraw/zinc/89/67/30/555896730.db2.gz GVTWFUPCQJONMG-SFHVURJKSA-N 1 0 489.620 4.015 50 0 JIAARO COC[C@@H]1CCC[N@H+](Cc2ccc3c(c2)CN(C(=O)Cc2c(C)[nH]c4ccccc42)CCO3)C1 ZINC000012098547 555905376 /nfs/dbraw/zinc/90/53/76/555905376.db2.gz WPCWXOMXMIEYSQ-JOCHJYFZSA-N 1 0 461.606 4.298 50 0 JIAARO CC[C@]1(C2CC[NH+](Cc3cccc4ncccc34)CC2)NC(=O)N(CCc2scnc2C)C1=O ZINC000012127512 555910657 /nfs/dbraw/zinc/91/06/57/555910657.db2.gz GOUQKARRASCZNM-AREMUKBSSA-N 1 0 477.634 4.155 50 0 JIAARO COc1ccc2cc3n(c2c1)C[C@@](C)(C(=O)NC1CCCCC1)N(CC[NH+]1CCCCCC1)C3=O ZINC000015676950 555940586 /nfs/dbraw/zinc/94/05/86/555940586.db2.gz SALGYJMHHBMDKW-NDEPHWFRSA-N 1 0 480.653 4.189 50 0 JIAARO Cc1c(Cl)cccc1-n1ncc(C(=O)N2CCN(Cc3ccccc3)CC2)c1C1CC[NH2+]CC1 ZINC000015727078 555966187 /nfs/dbraw/zinc/96/61/87/555966187.db2.gz AAQRASAAIVUZCR-UHFFFAOYSA-N 1 0 478.040 4.259 50 0 JIAARO Cc1nn(-c2ccccc2)cc1-c1noc(C(=O)NCC2CC[NH+](Cc3cc(C)ccc3C)CC2)n1 ZINC000015729688 555970685 /nfs/dbraw/zinc/97/06/85/555970685.db2.gz FGCUWENVKXHEPQ-UHFFFAOYSA-N 1 0 484.604 4.490 50 0 JIAARO C[C@@H]1CSc2ccc(S(=O)(=O)NCC3CC[NH+](Cc4ccc(Cl)cc4)CC3)cc2NC1=O ZINC000015731168 555973991 /nfs/dbraw/zinc/97/39/91/555973991.db2.gz XTKJQTJTAYQVFL-MRXNPFEDSA-N 1 0 494.082 4.211 50 0 JIAARO O=C(NC[C@@H](c1ccco1)[NH+]1CCCCC1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 ZINC000012520935 555991837 /nfs/dbraw/zinc/99/18/37/555991837.db2.gz YTWIDFDBUNDIDU-QFIPXVFZSA-N 1 0 471.554 4.177 50 0 JIAARO O=C(NCC[NH+]1CCC(Cc2ccccc2)CC1)[C@H]1Cc2ccccc2N1C(=O)c1ccccc1 ZINC000015774040 555992457 /nfs/dbraw/zinc/99/24/57/555992457.db2.gz QHKOYRFFLACPIL-MUUNZHRXSA-N 1 0 467.613 4.329 50 0 JIAARO CC(C)[NH+](CCNC(=O)CSCc1nc(=O)c2c(-c3cccs3)csc2[nH]1)C(C)C ZINC000023005830 555999500 /nfs/dbraw/zinc/99/95/00/555999500.db2.gz SGKLDCRPRXNKOF-UHFFFAOYSA-N 1 0 464.682 4.181 50 0 JIAARO CC[NH+]1CCN([C@@H](c2ccc(SC)cc2)c2c(O)cc(C)n(Cc3ccc(OC)cc3)c2=O)CC1 ZINC000023086501 556007856 /nfs/dbraw/zinc/00/78/56/556007856.db2.gz PFMJWSMWHSRGQC-MHZLTWQESA-N 1 0 493.673 4.368 50 0 JIAARO Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC[C@@H](c3ccco3)[NH+]3CCCC3)c2)cc1F ZINC000012541814 556016472 /nfs/dbraw/zinc/01/64/72/556016472.db2.gz CYMLHOVMFMXPAF-QFIPXVFZSA-N 1 0 471.554 4.095 50 0 JIAARO CC(=O)Nc1ccc(Cc2nc3cc(C(=O)NCCC[N@@H+](C)Cc4ccccc4)ccc3[nH]2)cc1 ZINC000015863822 556038148 /nfs/dbraw/zinc/03/81/48/556038148.db2.gz IVRMEJFDGUJKEH-UHFFFAOYSA-N 1 0 469.589 4.364 50 0 JIAARO COc1ccc2cc(C(=O)N3CCC([C@H](C)C(=O)NCC[C@H](C)[NH+]4CCCCCC4)CC3)[nH]c2c1 ZINC000015868715 556046388 /nfs/dbraw/zinc/04/63/88/556046388.db2.gz SRMUWLHZLRIDLA-SFTDATJTSA-N 1 0 482.669 4.436 50 0 JIAARO Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000016001082 556105989 /nfs/dbraw/zinc/10/59/89/556105989.db2.gz DSURUBCWJNTTIP-UAKAABGRSA-N 1 0 470.356 4.041 50 0 JIAARO Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000016001261 556106376 /nfs/dbraw/zinc/10/63/76/556106376.db2.gz NJXYULHSTSKAPV-UAKAABGRSA-N 1 0 470.356 4.041 50 0 JIAARO CCc1ccc([C@@H]([NH2+]CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2cccs2)cc1 ZINC000012943205 556155759 /nfs/dbraw/zinc/15/57/59/556155759.db2.gz OOIIWFUYAHHJOI-RUZDIDTESA-N 1 0 460.603 4.426 50 0 JIAARO C[NH+](C)[C@@H](CNC(=O)c1ccccc1SCC(=O)Nc1ccc2c(c1)OCO2)c1cccc(F)c1 ZINC000012971982 556163707 /nfs/dbraw/zinc/16/37/07/556163707.db2.gz UUAYUSINEZVJCM-NRFANRHFSA-N 1 0 495.576 4.318 50 0 JIAARO CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC[C@@H](c3ccccc3)[NH+]3CCCC3)cc2)cc1 ZINC000024926530 556164095 /nfs/dbraw/zinc/16/40/95/556164095.db2.gz HAZKOIQPBWGMEN-SANMLTNESA-N 1 0 493.629 4.453 50 0 JIAARO CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@H](C)[C@@H](c2ccccc2)[NH+]2CCCC2)c1 ZINC000025055755 556176186 /nfs/dbraw/zinc/17/61/86/556176186.db2.gz YBKJVOTYERTBEQ-JPYJTQIMSA-N 1 0 478.058 4.326 50 0 JIAARO CCOC(=O)C1CC[NH+]([C@@H](c2ccc(OCC)cc2)c2c(O)cc(C)n(Cc3ccco3)c2=O)CC1 ZINC000017307524 556255118 /nfs/dbraw/zinc/25/51/18/556255118.db2.gz TUOWMNVOYISGHS-SANMLTNESA-N 1 0 494.588 4.267 50 0 JIAARO CC[C@@H](CO)[NH2+]C[C@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 ZINC000026571041 556257066 /nfs/dbraw/zinc/25/70/66/556257066.db2.gz FFTZWADKOFRGAM-GJZGRUSLSA-N 1 0 470.205 4.041 50 0 JIAARO C[C@@H]1C[C@@H](C)C[NH+](CC(=O)NCCN2C(=O)S/C(=C\c3ccc(C(C)(C)C)cc3)C2=O)C1 ZINC000013069444 556266117 /nfs/dbraw/zinc/26/61/17/556266117.db2.gz YXJPCDWYTDRVLD-YZSDCBCWSA-N 1 0 457.640 4.115 50 0 JIAARO COc1ccc([C@H](CNC(=O)c2ccc(OCc3cn4ccccc4n3)cc2)[NH+]2CCCC2)cc1 ZINC000017911917 556271047 /nfs/dbraw/zinc/27/10/47/556271047.db2.gz DYIBVEMANSQFBW-SANMLTNESA-N 1 0 470.573 4.489 50 0 JIAARO CC1CC[NH+]([C@H](CNC(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)c2cccs2)CC1 ZINC000027574493 556299475 /nfs/dbraw/zinc/29/94/75/556299475.db2.gz CIHYPZMLVQCCMO-HSZRJFAPSA-N 1 0 489.707 4.055 50 0 JIAARO CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NC[C@@H](c2cccs2)[NH+](C)C)c1 ZINC000013115011 556321763 /nfs/dbraw/zinc/32/17/63/556321763.db2.gz FEBMGTRYBNJWIJ-FQEVSTJZSA-N 1 0 496.029 4.398 50 0 JIAARO O=C(Nc1nc2ccccc2n1CC[NH+]1CCCCC1)c1ccc(Cn2cc(Cl)cn2)o1 ZINC000028224989 556325605 /nfs/dbraw/zinc/32/56/05/556325605.db2.gz CKNZAXUUOCIZHS-UHFFFAOYSA-N 1 0 452.946 4.266 50 0 JIAARO O[C@@H](Cn1c2ccc(Br)cc2c2cc(Br)ccc21)C[NH+]1CCOCC1 ZINC000019313202 556339718 /nfs/dbraw/zinc/33/97/18/556339718.db2.gz BUERTUSYUCOVIP-OAHLLOKOSA-N 1 0 468.189 4.013 50 0 JIAARO O[C@H](Cn1c2ccc(Br)cc2c2cc(Br)ccc21)C[NH+]1CCOCC1 ZINC000019313199 556339750 /nfs/dbraw/zinc/33/97/50/556339750.db2.gz BUERTUSYUCOVIP-HNNXBMFYSA-N 1 0 468.189 4.013 50 0 JIAARO CC(C)(CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)NS(=O)(=O)c1ccccc1 ZINC000019359968 556345208 /nfs/dbraw/zinc/34/52/08/556345208.db2.gz YKWJBTSXSMBSCM-UHFFFAOYSA-N 1 0 463.647 4.151 50 0 JIAARO CCOc1ccc([C@H]([NH2+]CC(=O)N2CCN(c3ccc(C(C)=O)cc3F)CC2)C(C)C)cc1OCC ZINC000029150559 556348072 /nfs/dbraw/zinc/34/80/72/556348072.db2.gz WQPNCCIBYSELLN-MUUNZHRXSA-N 1 0 499.627 4.461 50 0 JIAARO CC[NH+]1CCN(c2ccc(NC(=O)CCCNC(=O)C34CC5CC(CC(C5)C3)C4)c(C)c2)CC1 ZINC000029375421 556351552 /nfs/dbraw/zinc/35/15/52/556351552.db2.gz WUMRRLMKQMPBDG-UHFFFAOYSA-N 1 0 466.670 4.188 50 0 JIAARO C[NH+](C)CCCNC(=O)c1cccnc1Oc1ccc(Br)cc1Br ZINC000032667841 556467019 /nfs/dbraw/zinc/46/70/19/556467019.db2.gz WFXTUWHVAVDQTC-UHFFFAOYSA-N 1 0 457.166 4.080 50 0 JIAARO C[NH+](C)[C@@H](CNC(=O)c1ccc(CNS(=O)(=O)c2ccc3ccccc3c2)cc1)c1cccs1 ZINC000032676044 556469573 /nfs/dbraw/zinc/46/95/73/556469573.db2.gz JWETVPZPPOOSRY-DEOSSOPVSA-N 1 0 493.654 4.413 50 0 JIAARO COc1cc(OC)c(C2=CC[N@H+](C[C@H](O)CO[C@@H]3CCCc4ccccc43)CC2)c(OC)c1 ZINC000032860415 556514610 /nfs/dbraw/zinc/51/46/10/556514610.db2.gz VXTSVLCIBCNHMM-XUZZJYLKSA-N 1 0 453.579 4.257 50 0 JIAARO CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)NC[C@@H](C(C)C)[NH+]1CCC(C)CC1 ZINC000032914909 556538725 /nfs/dbraw/zinc/53/87/25/556538725.db2.gz UEXFBGMGOMTQMA-SFTDATJTSA-N 1 0 454.080 4.064 50 0 JIAARO Cc1cc(O)c([C@H](c2ccccc2)[NH+]2CCN(c3ccccc3)CC2)c(=O)n1Cc1ccco1 ZINC000008617140 562948188 /nfs/dbraw/zinc/94/81/88/562948188.db2.gz HBJXCKMLFJVLSB-MHZLTWQESA-N 1 0 455.558 4.415 50 0 aggregator JIAARO O=C1c2cccc3cccc(c32)C(=O)N1CC1CC[NH+](C[C@@H](O)COCc2ccc(Cl)cc2)CC1 ZINC000008431506 569589453 /nfs/dbraw/zinc/58/94/53/569589453.db2.gz MKDLEBQTQGVVMI-HSZRJFAPSA-N 1 0 493.003 4.379 50 0 JIAARO C[N@H+](CCNC(=O)CCc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCO2)Cc1ccccc1 ZINC000032975015 569606008 /nfs/dbraw/zinc/60/60/08/569606008.db2.gz IMNHEXREVXTCHX-UHFFFAOYSA-N 1 0 482.584 4.449 50 0 JIAARO Cc1cccc2c1NC(=O)[C@]21[N@@H+]2CCC[C@H]2[C@@H](C(=O)c2ccccc2)[C@@]12c1ccccc1NC2=O ZINC000061999320 569610017 /nfs/dbraw/zinc/61/00/17/569610017.db2.gz FZIFLTRWNWZNKI-BYSIJJKSSA-N 1 0 463.537 4.010 50 0 biogenic JIAARO C[C@H]1CCCC[N@@H+]1CCCNC(=O)CCCn1c(=O)c2cccn2c2ccc(Br)cc21 ZINC000033332050 569624691 /nfs/dbraw/zinc/62/46/91/569624691.db2.gz DKZJNAFVPUYCRH-SFHVURJKSA-N 1 0 487.442 4.178 50 0 JIAARO Cc1ccc(-c2nc3sc(N(C)CC(=O)NCCC[NH+]4CCCCC4)nn3c2NC(C)(C)C)cc1 ZINC000064704127 569624752 /nfs/dbraw/zinc/62/47/52/569624752.db2.gz MEABHUWRRLHPMT-UHFFFAOYSA-N 1 0 497.713 4.405 50 0 JIAARO CC(C)CC(=O)N1CCc2ccc(O[C@H](C)C(=O)NCC[NH+]3CCCC3)cc2[C@H]1c1cccc(F)c1 ZINC000034686407 569645321 /nfs/dbraw/zinc/64/53/21/569645321.db2.gz MFUWMRPOYLRKBI-LYZGTLIUSA-N 1 0 495.639 4.325 50 0 JIAARO Cc1cccc(C(=O)Nc2cnc(N3CC[NH2+]CC3)c(C(=O)N3CCC(Cc4ccccc4)CC3)c2)c1 ZINC000065025372 569650691 /nfs/dbraw/zinc/65/06/91/569650691.db2.gz URPRLSBZQIACNM-UHFFFAOYSA-N 1 0 497.643 4.147 50 0 JIAARO O=C(NCC[NH+]1CCCC1)[C@H]1C[C@H](c2ccccc2)CN(C(=O)Nc2ccc(Cl)cc2)C1 ZINC000034710419 569650750 /nfs/dbraw/zinc/65/07/50/569650750.db2.gz GHUKQAMCZHWDGE-SFTDATJTSA-N 1 0 455.002 4.190 50 0 JIAARO C[C@@H](C(=O)NCCC[N@H+](C)C1CCCCC1)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000065062310 569655749 /nfs/dbraw/zinc/65/57/49/569655749.db2.gz XMGBXZCBOWDNOV-QGZVFWFLSA-N 1 0 490.135 4.209 50 0 JIAARO CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1CN(CCOC)Cc1ccsc1 ZINC000034836996 569666436 /nfs/dbraw/zinc/66/64/36/569666436.db2.gz KGJVNDQELGSTQN-UHFFFAOYSA-N 1 0 467.683 4.287 50 0 JIAARO Cc1ccccc1Cn1c(C[NH+]2CCC(C(=O)NCCCN3CCCC3=O)CC2)cc2ccccc21 ZINC000065314985 569672698 /nfs/dbraw/zinc/67/26/98/569672698.db2.gz RTESVQDUGRDDTP-UHFFFAOYSA-N 1 0 486.660 4.339 50 0 JIAARO CCCN1C(=O)c2ccccc2[C@H](C(=O)N2CC[NH+](C3CCCC3)CC2)[C@H]1c1ccc2c(c1)OCO2 ZINC000034927969 569673354 /nfs/dbraw/zinc/67/33/54/569673354.db2.gz QEFHRRQIKBHWFA-RRPNLBNLSA-N 1 0 489.616 4.193 50 0 JIAARO CC[C@@H]1CCCC[N@@H+]1Cc1ccc(CNC(=O)c2c(C)oc3ncn(CC(C)C)c(=O)c32)o1 ZINC000065329749 569674851 /nfs/dbraw/zinc/67/48/51/569674851.db2.gz DONYKKGNRVOAPN-GOSISDBHSA-N 1 0 454.571 4.241 50 0 JIAARO COc1ccc(NC(=O)[C@H]2C[C@H](Cc3ccc(O)cc3)[NH2+][C@]23C(=O)Nc2c3ccc(C)c2C)cc1 ZINC000035365939 569682633 /nfs/dbraw/zinc/68/26/33/569682633.db2.gz SHNWAPDVYYSXAJ-VGKYISKLSA-N 1 0 471.557 4.025 50 0 biogenic JIAARO CCOc1ccc(NC(=O)CSC2=NC3(CC[NH+](C)CC3)N=C2c2ccc(F)cc2)cc1 ZINC000035372972 569683469 /nfs/dbraw/zinc/68/34/69/569683469.db2.gz HEYWLIMBADNNQA-UHFFFAOYSA-N 1 0 454.571 4.219 50 0 JIAARO Cc1ccc(CN2C(=O)COc3ccc(C(=O)NC4CC[NH+](Cc5ccccc5)CC4)cc32)cc1 ZINC000035377520 569685261 /nfs/dbraw/zinc/68/52/61/569685261.db2.gz WWWMFGUVRKFCNB-UHFFFAOYSA-N 1 0 469.585 4.315 50 0 JIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)C1CCN(c2ccc(-c3ccccc3)nn2)CC1 ZINC000035398339 569688816 /nfs/dbraw/zinc/68/88/16/569688816.db2.gz XSRIBTPWEPEPDU-UHFFFAOYSA-N 1 0 455.606 4.141 50 0 JIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)[C@H]1CCCN(c2ccnc(-c3ccc(F)cc3)n2)C1 ZINC000035422801 569692912 /nfs/dbraw/zinc/69/29/12/569692912.db2.gz IFTSYJLCKPNVPC-QHCPKHFHSA-N 1 0 473.596 4.280 50 0 JIAARO Cc1nc(-c2ccccc2)sc1C(=O)N1CCC([C@H](C)C(=O)NCC[NH+]2CCCCC2)CC1 ZINC000035454723 569697506 /nfs/dbraw/zinc/69/75/06/569697506.db2.gz YJYIXYZPOXXWAJ-IBGZPJMESA-N 1 0 468.667 4.209 50 0 JIAARO Cc1nc(-c2ccc(F)cc2)sc1C(=O)N1CCC(CC(=O)NCCC[NH+]2CCCCC2)CC1 ZINC000035454745 569697512 /nfs/dbraw/zinc/69/75/12/569697512.db2.gz OHUAAGAQZLGAKM-UHFFFAOYSA-N 1 0 486.657 4.492 50 0 JIAARO Cc1ccc(-c2ccc(N3CCC([NH+]4CCCCC4)CC3)nn2)cc1S(=O)(=O)N1CCCCC1 ZINC000035454833 569697534 /nfs/dbraw/zinc/69/75/34/569697534.db2.gz BBUHUSNGJHJBQQ-UHFFFAOYSA-N 1 0 483.682 4.081 50 0 JIAARO Cc1nc(-c2ccc(F)cc2)sc1C(=O)N1CCC(CC(=O)NCC[N@H+]2CCCC[C@H]2C)CC1 ZINC000035454754 569697597 /nfs/dbraw/zinc/69/75/97/569697597.db2.gz AHKRTJMBYGVAQT-GOSISDBHSA-N 1 0 486.657 4.491 50 0 JIAARO C[N@H+](CCCNC(=O)c1ccc(-n2nc(OCc3cccc(F)c3)ccc2=O)cc1)C1CCCCC1 ZINC000035481329 569697751 /nfs/dbraw/zinc/69/77/51/569697751.db2.gz YKNFRTWFYLUNOM-UHFFFAOYSA-N 1 0 492.595 4.335 50 0 JIAARO COc1cc(NC(=O)CN2CCC[C@H]2[C@@H]2CCC[N@@H+]2Cc2ccccc2)c(OC)cc1Cl ZINC000071792463 569698552 /nfs/dbraw/zinc/69/85/52/569698552.db2.gz HEAOYAYVMKWMSK-VXKWHMMOSA-N 1 0 458.002 4.425 50 0 JIAARO Cc1c(C(=O)Nc2ccccc2C[N@@H+]2CCC[C@H](C(N)=O)C2)sc2nc(C3CC3)nc(C)c12 ZINC000078720336 569706636 /nfs/dbraw/zinc/70/66/36/569706636.db2.gz MJXKJSAJFXOHBO-SFHVURJKSA-N 1 0 463.607 4.135 50 0 JIAARO COc1ccc(CCn2cc(C(=O)NC[C@@H]3CCC[N@@H+]4CCCC[C@H]34)c3ccccc3c2=O)cc1 ZINC000079191963 569707155 /nfs/dbraw/zinc/70/71/55/569707155.db2.gz QGNMBSALESQZNW-WXVAWEFUSA-N 1 0 473.617 4.247 50 0 biogenic JIAARO COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(F)cc3)C[C@@H]1[C@H](C(=O)NCc1ccccc1)C2 ZINC000035871754 569718962 /nfs/dbraw/zinc/71/89/62/569718962.db2.gz ZEPIMHRPBCUXDU-XNMGPUDCSA-N 1 0 459.565 4.014 50 0 JIAARO Cc1cccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)N[C@H]3CCC[C@H]([NH+](C)C)C3)c2)c1 ZINC000095408058 569723099 /nfs/dbraw/zinc/72/30/99/569723099.db2.gz UBVXGHWHQGQKGF-WMZOPIPTSA-N 1 0 450.004 4.052 50 0 JIAARO COc1cc(C(=O)Nc2cccc(C(=O)NC[C@@H]3CCC[N@@H+]4CCCC[C@H]34)c2)cc2c1OCCCO2 ZINC000096116524 569735466 /nfs/dbraw/zinc/73/54/66/569735466.db2.gz QYKBEYKELCTBJV-NZQKXSOJSA-N 1 0 493.604 4.103 50 0 biogenic JIAARO CC(C)C[C@@H]1[NH2+][C@@]2(c3ccccc3N(Cc3ccc(F)cc3)C2=O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 ZINC000100164797 569754514 /nfs/dbraw/zinc/75/45/14/569754514.db2.gz JEXSZTVPKBXZFV-YXMNTCDSSA-N 1 0 497.570 4.392 50 0 JIAARO O[C@H](COCc1ccco1)C[N@H+](Cc1c(-c2ccccc2)noc1N1CCSCC1)C1CC1 ZINC000036249947 569758133 /nfs/dbraw/zinc/75/81/33/569758133.db2.gz YIBZFOSWBPWYNQ-NRFANRHFSA-N 1 0 469.607 4.030 50 0 JIAARO CCCC(=O)OC[C@H](O)C[N@H+](CCCOC)Cc1c(-c2ccccc2)noc1N1CCCC[C@@H]1C ZINC000036313078 569760656 /nfs/dbraw/zinc/76/06/56/569760656.db2.gz CEUSGVDIUWEPMM-JTHBVZDNSA-N 1 0 487.641 4.263 50 0 JIAARO COCC[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)C[C@@H](O)COC(C)C ZINC000036315993 569761877 /nfs/dbraw/zinc/76/18/77/569761877.db2.gz LMVLTACCYWKHEB-HSZRJFAPSA-N 1 0 467.610 4.422 50 0 JIAARO CCCCCOc1ccc([C@H](C)NC(=O)C(=O)Nc2ccc(N3CC[NH+](CC)CC3)cc2)cc1OC ZINC000036392624 569774645 /nfs/dbraw/zinc/77/46/45/569774645.db2.gz SJOCXLQYSUPSHU-NRFANRHFSA-N 1 0 496.652 4.222 50 0 JIAARO COCC[NH+]1CCN(c2nc3nn(-c4ccccc4Cl)c(N)c3c(-c3ccc(Cl)cc3)n2)CC1 ZINC000037357942 569783612 /nfs/dbraw/zinc/78/36/12/569783612.db2.gz JKAHDONUUYGNPS-UHFFFAOYSA-N 1 0 498.418 4.140 50 0 JIAARO CC(C)[NH+]1CCN(c2nc3nn(Cc4ccccc4)c(N)c3c(-c3cccc(Cl)c3)n2)CC1 ZINC000037360416 569784003 /nfs/dbraw/zinc/78/40/03/569784003.db2.gz HIWFYFFORNZBCS-UHFFFAOYSA-N 1 0 462.001 4.308 50 0 JIAARO CC[NH+](CC)[C@@H](CNC(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1)c1ccsc1 ZINC000040089503 569815994 /nfs/dbraw/zinc/81/59/94/569815994.db2.gz JUYLTHWTUZNFHE-AVRDEDQJSA-N 1 0 463.669 4.124 50 0 JIAARO CCC1=C(C(=O)OC)[C@@H](c2ccc(C)cc2C)N2C(CC(=O)N(C)C3CC[NH+](C)CC3)=CSC2=N1 ZINC000102936541 569829154 /nfs/dbraw/zinc/82/91/54/569829154.db2.gz DZTWNCRIGUCFIY-RUZDIDTESA-N 1 0 496.677 4.384 50 0 JIAARO COC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC[C@H]3CCC[N@@H+]3C)N2[C@H]1c1ccccc1Cl ZINC000102940422 569829444 /nfs/dbraw/zinc/82/94/44/569829444.db2.gz XENKHXIEDMXBBM-ZHRRBRCNSA-N 1 0 489.041 4.079 50 0 JIAARO CCC1=C(C(=O)OC)[C@@H](c2cccc(C)c2)N2C(CC(=O)NCC[C@H]3CCC[N@@H+]3C)=CSC2=N1 ZINC000102940550 569829446 /nfs/dbraw/zinc/82/94/46/569829446.db2.gz GWKZRRORVZDWMP-NTKDMRAZSA-N 1 0 482.650 4.124 50 0 JIAARO Cc1cccc(N2CC[N@H+]([C@@H]3CCCC[C@H]3NS(=O)(=O)c3ccc(Cl)cc3)C[C@H]2C)c1 ZINC000103683699 569837043 /nfs/dbraw/zinc/83/70/43/569837043.db2.gz FIUCLLFZQMWXMP-CTUHWIOQSA-N 1 0 462.059 4.449 50 0 JIAARO CCCC(=O)OC[C@H](O)C[N@@H+](Cc1ccc(F)cc1)C[C@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000104984429 569848546 /nfs/dbraw/zinc/84/85/46/569848546.db2.gz RAROPIHSGXIZIS-FGZHOGPDSA-N 1 0 462.949 4.179 50 0 JIAARO C[C@H]1CCCC[N@@H+]1CCCNC(=O)[C@H](C1CCCC1)N1CCN(C(=O)c2cccc(Cl)c2)CC1 ZINC000105000050 569848981 /nfs/dbraw/zinc/84/89/81/569848981.db2.gz HUROHIKGGOTJAX-OFVILXPXSA-N 1 0 489.104 4.037 50 0 JIAARO CCOc1ccc([C@@H](C)[NH2+]CC(=O)N(CC(=O)Nc2ccccc2)Cc2ccco2)cc1OCC ZINC000049590301 569849394 /nfs/dbraw/zinc/84/93/94/569849394.db2.gz COUYOYTUFPMNEQ-HXUWFJFHSA-N 1 0 479.577 4.395 50 0 JIAARO CC[C@@H](C)[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC)C[C@@H](O)COC ZINC000105003686 569849410 /nfs/dbraw/zinc/84/94/10/569849410.db2.gz KCOZYKQGMBDKDH-TZIWHRDSSA-N 1 0 453.583 4.496 50 0 JIAARO COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(F)cc3)C[C@@H]1[C@@H](C(=O)NCc1cccc(F)c1)C2 ZINC000169678698 569869134 /nfs/dbraw/zinc/86/91/34/569869134.db2.gz PIRNAYKFZJVPPX-AHKZPQOWSA-N 1 0 477.555 4.153 50 0 JIAARO O=C(NCc1ccncc1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@@H]12 ZINC000169678536 569869231 /nfs/dbraw/zinc/86/92/31/569869231.db2.gz LSNMGCOHUAYBRJ-NOZRDPDXSA-N 1 0 498.524 4.419 50 0 JIAARO CC(C)[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C[C@@H](O)COC(C)(C)C ZINC000169679154 569869552 /nfs/dbraw/zinc/86/95/52/569869552.db2.gz UDJULOJWXUQQCD-NFBKMPQASA-N 1 0 492.657 4.278 50 0 JIAARO CC[C@H](C)[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1)C[C@@H](O)COC ZINC000169680063 569870033 /nfs/dbraw/zinc/87/00/33/569870033.db2.gz NECKLZRDSAEBIE-PZJWPPBQSA-N 1 0 453.583 4.496 50 0 JIAARO COc1cccc(C[N@H+](C[C@@H](O)COCc2ccccc2)C[C@@H]2CC(c3ccc(F)cc3)=NO2)c1 ZINC000169681554 569870696 /nfs/dbraw/zinc/87/06/96/569870696.db2.gz QVBSPQZTLXUGPX-VPUSJEBWSA-N 1 0 478.564 4.407 50 0 JIAARO Cc1ccc(C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(c4cccc(C)c4NC3=O)[C@@]23c2ccccc2NC3=O)cc1 ZINC000229669428 570040874 /nfs/dbraw/zinc/04/08/74/570040874.db2.gz XBZFWBUPXLINMY-PPSLNNBKSA-N 1 0 477.564 4.318 50 0 JIAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)[C@H]1c2ccccc2C(=O)N(CCOC)[C@H]1c1cccs1 ZINC000230076155 570044339 /nfs/dbraw/zinc/04/43/39/570044339.db2.gz MVJYPSCYAKAIAT-YNJKOYDBSA-N 1 0 483.678 4.446 50 0 JIAARO COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(F)cc3)C[C@H]1[C@H](C(=O)NCc1cccc(F)c1)C2 ZINC000230129896 570045464 /nfs/dbraw/zinc/04/54/64/570045464.db2.gz PIRNAYKFZJVPPX-VPUSJEBWSA-N 1 0 477.555 4.153 50 0 JIAARO COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(F)cc3)C[C@H]1[C@H](C(=O)Nc1ccc(F)cc1)C2 ZINC000230138098 570045816 /nfs/dbraw/zinc/04/58/16/570045816.db2.gz UTYDTZKIBVFJKN-RSXGOPAZSA-N 1 0 463.528 4.475 50 0 JIAARO C[C@@H]1CCCC[N@@H+]1CCN1C(=O)c2ccc(-c3ccco3)n2C[C@]1(C)C(=O)NC1CCCCC1 ZINC000245228522 570055508 /nfs/dbraw/zinc/05/55/08/570055508.db2.gz HWKOGSBLMOVRER-NFQMXDRXSA-N 1 0 466.626 4.286 50 0 JIAARO COCCN(C[C@H]1C[N@H+](Cc2cccc(C(F)(F)F)c2)C[C@H]1c1cccc(F)c1)C(=O)COC ZINC000245281407 570062230 /nfs/dbraw/zinc/06/22/30/570062230.db2.gz YMUBPHOVVWBRNV-OFNKIYASSA-N 1 0 482.518 4.182 50 0 JIAARO COc1ccc(NC(=O)CN2CC[C@]3(O)CCCC[C@H]3[C@@H]2c2cc(OC)ccc2OC)cc1 ZINC000245312918 570063917 /nfs/dbraw/zinc/06/39/17/570063917.db2.gz YTHDCUCOECLFQM-UCGXPXSYSA-N 1 0 454.567 4.019 50 0 JIAARO COCCN(C[C@@H]1C[N@H+](Cc2ccc(OC)cc2)C[C@H]1c1cccc(OC)c1)C(=O)C(C)C ZINC000245325603 570064268 /nfs/dbraw/zinc/06/42/68/570064268.db2.gz BHHHPAUYIRRGFC-OZXSUGGESA-N 1 0 454.611 4.050 50 0 JIAARO CCC[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1OC)[C@H](C)C(C)(C)O ZINC000245328739 570065998 /nfs/dbraw/zinc/06/59/98/570065998.db2.gz PEBXMNDORWCQKU-UYAOXDASSA-N 1 0 460.640 4.133 50 0 JIAARO Cc1cc2c(c(Cl)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@H]2[C@@H]2CCCN21 ZINC000247925747 570071370 /nfs/dbraw/zinc/07/13/70/570071370.db2.gz PCDJELKRSHFNHY-DWKCODDLSA-N 1 0 489.881 4.098 50 0 JIAARO CCn1c2ccccc2nc1C[N@@H+]1CCC[C@@H](C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1 ZINC000249692742 570078807 /nfs/dbraw/zinc/07/88/07/570078807.db2.gz MYVSPPXENHEIHA-HXUWFJFHSA-N 1 0 466.029 4.270 50 0 JIAARO O=C1Nc2ccccc2[C@@]12C(=C(O)c1ccccc1)[C@@]1(C(=O)Nc3ccc(Cl)cc31)N1CCC[C@@H]12 ZINC000252694850 570094913 /nfs/dbraw/zinc/09/49/13/570094913.db2.gz QUGCUCOKYHBCCE-LXEATBNUSA-N 1 0 483.955 4.355 50 0 JIAARO O=c1c2c(ncn1CCc1ccccc1Cl)sc1c2CC[C@@H]([NH2+]Cc2ccccn2)C1 ZINC000299770121 570175618 /nfs/dbraw/zinc/17/56/18/570175618.db2.gz LSQWBUJEBFVJHM-QGZVFWFLSA-N 1 0 450.995 4.396 50 0 JIAARO Cc1oc(-c2cccc(NC(=O)COc3ccc(C)cc3)c2)nc1CNC(=O)[C@@H]1CCCCC[N@H+]1C ZINC000299769793 570175668 /nfs/dbraw/zinc/17/56/68/570175668.db2.gz QFWWAPTVPDXBJD-VWLOTQADSA-N 1 0 490.604 4.467 50 0 JIAARO COc1cc2c(c([C@@H]3NC(=[NH2+])Nc4nc5ccccc5n43)cn2Cc2ccccc2)c(OC)c1 ZINC000001430151 194119782 /nfs/dbraw/zinc/11/97/82/194119782.db2.gz FYCQSEXPBMMTDQ-XMMPIXPASA-N 1 0 452.518 4.153 50 0 JIAARO CCOc1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000002705003 194164576 /nfs/dbraw/zinc/16/45/76/194164576.db2.gz INCPRGNKTPYYAY-XMMPIXPASA-N 1 0 464.562 4.314 50 0 JIAARO CC[N@@H+]1CCC[C@@H]1Cn1c(SCc2cc(C(C)=O)ccc2OC)nc2ccccc2c1=O ZINC000002970259 194187829 /nfs/dbraw/zinc/18/78/29/194187829.db2.gz JLZVABZUPAINOB-HXUWFJFHSA-N 1 0 451.592 4.384 50 0 JIAARO CC[N@@H+]1CCC[C@H]1Cn1c(SCc2cc(C(C)=O)ccc2OC)nc2ccccc2c1=O ZINC000002970256 194187926 /nfs/dbraw/zinc/18/79/26/194187926.db2.gz JLZVABZUPAINOB-FQEVSTJZSA-N 1 0 451.592 4.384 50 0 JIAARO Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCC[NH+]2CCCCC2)cc1 ZINC000002973430 194189747 /nfs/dbraw/zinc/18/97/47/194189747.db2.gz COURDBVOCGZRJS-UHFFFAOYSA-N 1 0 450.608 4.312 50 0 JIAARO C[NH+](C)CCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@@H]1c1cccc(Br)c1 ZINC000004196744 194383853 /nfs/dbraw/zinc/38/38/53/194383853.db2.gz SNKVTMYVUGIZQE-SFHVURJKSA-N 1 0 461.743 4.316 50 0 JIAARO C[NH+](C)CCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@H]1c1cccc(Br)c1 ZINC000004196743 194383875 /nfs/dbraw/zinc/38/38/75/194383875.db2.gz SNKVTMYVUGIZQE-GOSISDBHSA-N 1 0 461.743 4.316 50 0 JIAARO O[C@@H](C[NH2+]C[C@H]1CCCO1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 ZINC000008677258 194474851 /nfs/dbraw/zinc/47/48/51/194474851.db2.gz LAQAENADPYABIU-JKSUJKDBSA-N 1 0 482.216 4.449 50 0 aggregator JIAARO CC[NH+](CC)CCn1c(=O)nc(SCC(=O)Nc2ccc(C(F)(F)F)cc2)c2c1CCCC2 ZINC000009746954 194940166 /nfs/dbraw/zinc/94/01/66/194940166.db2.gz KBMYEUVRLVSODC-UHFFFAOYSA-N 1 0 482.572 4.214 50 0 JIAARO CC[NH+](CC)C[C@@H](O)COc1c2sc3nc4n(c(=O)c3c2ccc1Br)CCCCC4 ZINC000009943219 195030262 /nfs/dbraw/zinc/03/02/62/195030262.db2.gz KFRNVVMCGVTUOJ-CQSZACIVSA-N 1 0 494.455 4.182 50 0 JIAARO CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NC[C@@H](c2ccccc2)[NH+]2CCCC2)c1 ZINC000012761134 195110697 /nfs/dbraw/zinc/11/06/97/195110697.db2.gz HUPBRJMEAVULDH-SANMLTNESA-N 1 0 477.630 4.469 50 0 JIAARO COc1cccc([C@@H](CNC(=O)[C@H](NC(=O)c2ccccc2Cl)C(C)C)[NH+]2CCCC2)c1 ZINC000012773145 195119019 /nfs/dbraw/zinc/11/90/19/195119019.db2.gz QGIXOLRKUIKOQO-DHIUTWEWSA-N 1 0 458.002 4.056 50 0 JIAARO O=C(NC[C@H](c1cccs1)[NH+]1CCCC1)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 ZINC000012790562 195131331 /nfs/dbraw/zinc/13/13/31/195131331.db2.gz HRGIIRMULARFSP-OAQYLSRUSA-N 1 0 455.605 4.116 50 0 JIAARO Cc1ccc(Br)c(NS(=O)(=O)c2cccc(C(=O)NCC[NH+](C(C)C)C(C)C)c2)c1 ZINC000012803166 195140589 /nfs/dbraw/zinc/14/05/89/195140589.db2.gz GIEJZKINRQPLAE-UHFFFAOYSA-N 1 0 496.471 4.407 50 0 JIAARO COc1ccc(C[N@H+](CC(=O)NCC(=O)Nc2ccc(F)cc2)[C@H](C)Cc2cccs2)cc1 ZINC000012858669 195158431 /nfs/dbraw/zinc/15/84/31/195158431.db2.gz DSJCEPHUPGAGMW-GOSISDBHSA-N 1 0 469.582 4.084 50 0 JIAARO CC(C)n1c(CN2CC[NH+](C)CC2)nc2cc(NC(=O)c3cccc(Br)c3)ccc21 ZINC000020677617 195202802 /nfs/dbraw/zinc/20/28/02/195202802.db2.gz KIOLWHJJHZGQOP-UHFFFAOYSA-N 1 0 470.415 4.379 50 0 JIAARO CC(C)(C)c1ccc2c(c1)N(CC(=O)NCCC[NH+]1CCC(Cc3ccccc3)CC1)C(=O)CO2 ZINC000020684892 195204858 /nfs/dbraw/zinc/20/48/58/195204858.db2.gz HHZPTGNHDAMOLD-UHFFFAOYSA-N 1 0 477.649 4.171 50 0 JIAARO O=C(NCc1nnc2n1CC[N@@H+](Cc1ccc(-c3cccc(Cl)c3)o1)CC2)c1cccc(F)c1 ZINC000020782355 195225055 /nfs/dbraw/zinc/22/50/55/195225055.db2.gz BYJMXWSUABMBHP-UHFFFAOYSA-N 1 0 479.943 4.319 50 0 JIAARO Cc1c2cnn(CC(=O)NCCC[NH+]3[C@H](C)CCC[C@H]3C)c(=O)c2c(C)n1Cc1ccccc1Cl ZINC000020866916 195234770 /nfs/dbraw/zinc/23/47/70/195234770.db2.gz QRLDSXFMPBJZEI-RTBURBONSA-N 1 0 498.071 4.286 50 0 JIAARO Cc1c2cnn(CC(=O)NCCC[N@H+]3[C@H](C)CCC[C@@H]3C)c(=O)c2c(C)n1Cc1ccccc1Cl ZINC000020866922 195234812 /nfs/dbraw/zinc/23/48/12/195234812.db2.gz QRLDSXFMPBJZEI-KDURUIRLSA-N 1 0 498.071 4.286 50 0 JIAARO Cc1cc(C)c2c(n1)SCCN2C(=O)Nc1ccc(C(=O)NCC[NH+]2CCCCC2)cc1 ZINC000020939588 195254527 /nfs/dbraw/zinc/25/45/27/195254527.db2.gz GYBFOLNXIUCCEA-UHFFFAOYSA-N 1 0 453.612 4.058 50 0 JIAARO CCOC(=O)C[C@@H](NC(=O)NCc1c2c(sc1-n1cccc1)C[N@@H+](CC)CC2)c1ccccc1 ZINC000020927502 195249491 /nfs/dbraw/zinc/24/94/91/195249491.db2.gz YXMWYAOZMDJJDL-JOCHJYFZSA-N 1 0 480.634 4.411 50 0 JIAARO CCOC(=O)C[C@@H](NC(=O)NCc1c2c(sc1-n1cccc1)C[N@@H+](C)CC2)c1ccccc1 ZINC000020927391 195249497 /nfs/dbraw/zinc/24/94/97/195249497.db2.gz KICMENUSDUUSDA-OAQYLSRUSA-N 1 0 466.607 4.020 50 0 JIAARO CN(c1ccccc1)c1ccc(C[N@H+]2CCc3nnc(CNC(=O)Cc4cccc(F)c4)n3CC2)cc1 ZINC000020997208 195264805 /nfs/dbraw/zinc/26/48/05/195264805.db2.gz IFHULJFYCOHJGV-UHFFFAOYSA-N 1 0 498.606 4.102 50 0 JIAARO C[C@@H](Sc1nc2sc3c(c2c(=O)n1CCC[NH+](C)C)CCCC3)C(=O)N1CCc2ccccc21 ZINC000021141855 195281116 /nfs/dbraw/zinc/28/11/16/195281116.db2.gz OXERNRTXKCMGQC-QGZVFWFLSA-N 1 0 496.702 4.358 50 0 JIAARO CCCC[N@H+](CC)CCN1C(=O)c2ccc(-c3ccco3)n2C[C@@]1(C)C(=O)NC1CCCC1 ZINC000021364784 195299847 /nfs/dbraw/zinc/29/98/47/195299847.db2.gz VVXJIBDMPCXRTI-SANMLTNESA-N 1 0 454.615 4.143 50 0 JIAARO C[NH+]1CCN(c2ccc(Cl)cc2NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCC3)CC1 ZINC000021395507 195301037 /nfs/dbraw/zinc/30/10/37/195301037.db2.gz FAXQMZQMDGOMPB-UHFFFAOYSA-N 1 0 453.949 4.158 50 0 JIAARO CC[NH+](CC)CCCN1C(=O)c2cc3ccc(OC)cc3n2C[C@@]1(C)C(=O)NC1CCCCC1 ZINC000021527474 195305738 /nfs/dbraw/zinc/30/57/38/195305738.db2.gz BZCGPIKYGTWJNA-MHZLTWQESA-N 1 0 468.642 4.045 50 0 JIAARO Cc1ccc(NC(=O)NC[C@H]2CCC[N@@H+]([C@@H](C)C(=O)NC34CC5CC(CC(C5)C3)C4)C2)cc1 ZINC000058403111 195378958 /nfs/dbraw/zinc/37/89/58/195378958.db2.gz CHADOWLPNHLXKW-SHKSUFPJSA-N 1 0 452.643 4.302 50 0 JIAARO CC[NH+](CC)Cc1ccccc1CNC(=O)NCCc1cc(OC)c(OC)cc1Br ZINC000058158681 195368043 /nfs/dbraw/zinc/36/80/43/195368043.db2.gz BPFFOSSDGOXLCR-UHFFFAOYSA-N 1 0 478.431 4.350 50 0 JIAARO O=C(NC[C@@H]1CCC[N@H+](Cc2ccccc2)C1)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 ZINC000058161579 195369191 /nfs/dbraw/zinc/36/91/91/195369191.db2.gz AJDJEASCEUBGGS-JTHBVZDNSA-N 1 0 454.014 4.221 50 0 JIAARO 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/nfs/dbraw/zinc/71/56/85/520715685.db2.gz MRZTTZQUNUIFOE-UHFFFAOYSA-N 1 0 468.410 4.377 50 0 JIAARO C=C1C(NCCC[NH+]2CCC(Cc3ccccc3)CC2)=NS(=O)(=O)C1c1ccc(C)cc1 ZINC000020465561 520843070 /nfs/dbraw/zinc/84/30/70/520843070.db2.gz HYRQFANNCJLOEB-UHFFFAOYSA-N 1 0 451.636 4.402 50 0 JIAARO CCC[C@H](O)C[N@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1 ZINC000036305997 521181380 /nfs/dbraw/zinc/18/13/80/521181380.db2.gz QCISXYBUXIKURQ-NRFANRHFSA-N 1 0 453.583 4.497 50 0 JIAARO CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000002439825 521275904 /nfs/dbraw/zinc/27/59/04/521275904.db2.gz ATPZOTRAMCUCDP-DEOSSOPVSA-N 1 0 464.562 4.477 50 0 JIAARO CCOc1ccc2nc(N3CCC(C(=O)N4CC[NH+](C5CCCCC5)CC4)CC3)sc2c1 ZINC000020383450 521300188 /nfs/dbraw/zinc/30/01/88/521300188.db2.gz STOGADFPNVFGKN-UHFFFAOYSA-N 1 0 456.656 4.388 50 0 JIAARO CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CC[NH+](CC[C@H](C)c1ccc(C)o1)CC2 ZINC000014747062 521524105 /nfs/dbraw/zinc/52/41/05/521524105.db2.gz 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50 0 JIAARO CC[NH+]1CCN(c2ccc(NC(=O)COC(=O)c3ccc(SCc4cscn4)cc3)cc2)CC1 ZINC000012509286 521698712 /nfs/dbraw/zinc/69/87/12/521698712.db2.gz ILZYKUFHDMOSJW-UHFFFAOYSA-N 1 0 496.658 4.373 50 0 JIAARO CC[NH+]1CCN(c2ncnc3sc(C(=O)Nc4c(Cl)cc(OC)cc4OC)c(C)c32)CC1 ZINC000033048452 521701926 /nfs/dbraw/zinc/70/19/26/521701926.db2.gz DDKWXDYWNIWMHE-UHFFFAOYSA-N 1 0 476.002 4.065 50 0 JIAARO C[NH+](C)CCNC(=O)c1coc(CN(Cc2ccccc2)Cc2ccc(C(F)(F)F)cc2)n1 ZINC000036072240 521787383 /nfs/dbraw/zinc/78/73/83/521787383.db2.gz IQOSTDLNTHYQIW-UHFFFAOYSA-N 1 0 460.500 4.187 50 0 JIAARO C[NH+](C)CCNC(=O)c1coc(CN(Cc2cccc(C(F)(F)F)c2)Cc2ccc(F)cc2F)n1 ZINC000036065444 521787526 /nfs/dbraw/zinc/78/75/26/521787526.db2.gz OSHDSPNJMOVBEV-UHFFFAOYSA-N 1 0 496.480 4.465 50 0 JIAARO COCCn1c(C)cc(=O)c(C(=O)NCC2([NH+]3CCCCC3)CCCCC2)c1CC1CCCC1 ZINC000014991025 522062515 /nfs/dbraw/zinc/06/25/15/522062515.db2.gz FLZHEIXIHJVQOW-UHFFFAOYSA-N 1 0 471.686 4.454 50 0 JIAARO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)c1 ZINC000016189165 522080337 /nfs/dbraw/zinc/08/03/37/522080337.db2.gz MAAZJUJRIWGFDB-UHFFFAOYSA-N 1 0 498.377 4.500 50 0 JIAARO COc1cc(C[NH2+]Cc2cc3ccc(SC)cc3nc2N2CCC[C@@H](CO)C2)cc(OC)c1OC ZINC000012217386 522465256 /nfs/dbraw/zinc/46/52/56/522465256.db2.gz YYUMANAUMXJHKG-GOSISDBHSA-N 1 0 497.661 4.481 50 0 JIAARO COCc1ccc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CC[N@@H+](Cc2ccc(C)c(C)c2)CC3)o1 ZINC000014995959 522962556 /nfs/dbraw/zinc/96/25/56/522962556.db2.gz AHTGVZUYDOLAGE-QHCPKHFHSA-N 1 0 479.625 4.210 50 0 JIAARO CC[C@]1(C2CC[NH+](Cc3cccc(Cl)c3)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000012244264 523607671 /nfs/dbraw/zinc/60/76/71/523607671.db2.gz XADDVJTYRDFJDZ-RUZDIDTESA-N 1 0 469.969 4.182 50 0 JIAARO CC[C@H](C(=O)N1CC[NH+](C2CCCCC2)CC1)n1nc(C)c2sc3ccccc3c2c1=O ZINC000020467002 523761959 /nfs/dbraw/zinc/76/19/59/523761959.db2.gz MQZXZZBAYQWYJV-HXUWFJFHSA-N 1 0 452.624 4.348 50 0 JIAARO CCc1cc(N(C)C2CCCCC2)nc(SCc2ccc(C(=O)NCC[NH+](C)C)cc2)n1 ZINC000036028434 523788896 /nfs/dbraw/zinc/78/88/96/523788896.db2.gz DQLWJGKTAIIIFH-UHFFFAOYSA-N 1 0 455.672 4.392 50 0 JIAARO CCc1ccc(NC(=O)N2CCC[C@H](c3cccc(C(=O)NCCCN4CC[NH+](C)CC4)c3)C2)cc1 ZINC000033035615 523980218 /nfs/dbraw/zinc/98/02/18/523980218.db2.gz TWWAEBKPHKFLSB-SANMLTNESA-N 1 0 491.680 4.028 50 0 JIAARO COc1ccc(CN2C(=O)c3cccc(N4CC[NH+](C[C@@H](C)c5ccccc5)CC4)c3C2=O)cc1 ZINC000012246746 524021982 /nfs/dbraw/zinc/02/19/82/524021982.db2.gz UYVYBKREGSGBPM-OAQYLSRUSA-N 1 0 469.585 4.417 50 0 JIAARO CN(C)C(=O)c1nn(CC2CCCCC2)c2c1C[C@@H]([NH2+]C1CCN(Cc3ccccc3)CC1)CC2 ZINC000014754617 524031834 /nfs/dbraw/zinc/03/18/34/524031834.db2.gz JFVPHFVPRMMJHV-VWLOTQADSA-N 1 0 477.697 4.277 50 0 JIAARO C[C@H](CCNC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)[NH+]1CCCCCC1 ZINC000033131389 524191279 /nfs/dbraw/zinc/19/12/79/524191279.db2.gz RZTHQUXJSUKJCU-LJQANCHMSA-N 1 0 470.079 4.289 50 0 JIAARO COc1ccccc1/C=C/C[NH+]1CCC2(CC1)C(=O)N(Cc1cccnc1)C(=O)N2CCC(C)C ZINC000014746149 524317012 /nfs/dbraw/zinc/31/70/12/524317012.db2.gz NXFMPWPAHTVFLE-JXMROGBWSA-N 1 0 476.621 4.449 50 0 JIAARO COc1ccccc1CCNC(=O)Cc1ccc(N2CCC([NH2+]Cc3cccs3)CC2)cc1 ZINC000014980420 524414965 /nfs/dbraw/zinc/41/49/65/524414965.db2.gz BOEHPODEIJSPCQ-UHFFFAOYSA-N 1 0 463.647 4.417 50 0 JIAARO COc1ccccc1CNC(=O)C1CC[NH+](Cc2nc(-c3ccc(OC)c(OC)c3)oc2C)CC1 ZINC000008597398 524459714 /nfs/dbraw/zinc/45/97/14/524459714.db2.gz ZCYDBMPWRXCBKA-UHFFFAOYSA-N 1 0 479.577 4.204 50 0 JIAARO C[C@@H](CCNC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)[NH+]1CCCCCC1 ZINC000033131388 524494241 /nfs/dbraw/zinc/49/42/41/524494241.db2.gz RZTHQUXJSUKJCU-IBGZPJMESA-N 1 0 470.079 4.289 50 0 JIAARO Cc1cc(C)n(CCCn2cnc3sc4c(c3c2=O)CC[C@@H]([NH2+]Cc2cccc(F)c2F)C4)n1 ZINC000014987484 524526101 /nfs/dbraw/zinc/52/61/01/524526101.db2.gz UKYZITVMGAHZQT-GOSISDBHSA-N 1 0 483.588 4.287 50 0 JIAARO COc1ccc(OC)c(C[NH+]2CCC3(C[C@H]3C(=O)N(C)CCOc3ccc(C)cc3)CC2)c1 ZINC000014878735 524824408 /nfs/dbraw/zinc/82/44/08/524824408.db2.gz UXXIZYSRCKCBHI-DEOSSOPVSA-N 1 0 452.595 4.152 50 0 JIAARO C[C@H]1C[C@H](C)C[NH+](CCCNC(=O)c2ccc(CS(=O)(=O)Cc3cccc(Cl)c3)o2)C1 ZINC000008877262 524885055 /nfs/dbraw/zinc/88/50/55/524885055.db2.gz HGOYNGIBEAYOMX-ROUUACIJSA-N 1 0 467.031 4.146 50 0 JIAARO COc1ccc(OC[C@H](O)C[N@H+](Cc2ccc(F)cc2)Cc2ccc(OC)c(OC)c2)cc1 ZINC000036096014 524970921 /nfs/dbraw/zinc/97/09/21/524970921.db2.gz OBWBQCHJGAIUTK-JOCHJYFZSA-N 1 0 455.526 4.294 50 0 JIAARO C[C@H]1Cc2cc(C(=O)N(CCC[NH+](C)C)Cc3ccc(Cl)c(Cl)c3)ccc2N1S(C)(=O)=O ZINC000048342278 524980410 /nfs/dbraw/zinc/98/04/10/524980410.db2.gz LHUBGXWHHNBXTP-INIZCTEOSA-N 1 0 498.476 4.298 50 0 JIAARO Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)NC[C@@H](c2ccccc2)[NH+]2CCCC2)cc1 ZINC000016259298 525271103 /nfs/dbraw/zinc/27/11/03/525271103.db2.gz ZUSUPGFNKOGEPN-VWLOTQADSA-N 1 0 463.603 4.363 50 0 JIAARO Cc1ccc(OC[C@@H]2c3ccsc3CCN2C(=O)C[N@H+](C[C@H](O)COC(C)C)CC2CC2)cc1 ZINC000036309551 525433994 /nfs/dbraw/zinc/43/39/94/525433994.db2.gz GABOQKQKKIPFTH-WIOPSUGQSA-N 1 0 486.678 4.059 50 0 JIAARO Cc1c(C(=O)N[C@H]2CCC[N@H+](Cc3ccccc3)C2)cnn1-c1nccc(-c2cccs2)n1 ZINC000014879870 525647249 /nfs/dbraw/zinc/64/72/49/525647249.db2.gz XKQCDFBLYUCJIA-FQEVSTJZSA-N 1 0 458.591 4.094 50 0 JIAARO COc1cccc(-c2n[nH]cc2C(=O)N(C)CC2CC[NH+](CCc3ccc(F)cc3)CC2)c1 ZINC000012447064 525720586 /nfs/dbraw/zinc/72/05/86/525720586.db2.gz FYCGRBGSEDUSMK-UHFFFAOYSA-N 1 0 450.558 4.251 50 0 JIAARO COc1cccc(C[N@H+](C[C@H](O)COCc2ccccc2)C[C@H]2CC(c3ccccc3)=NO2)c1 ZINC000036146485 525925603 /nfs/dbraw/zinc/92/56/03/525925603.db2.gz CSTUNECKNNEGFV-AHKZPQOWSA-N 1 0 460.574 4.268 50 0 JIAARO Cc1ccc(-n2ncc(C(=O)NCC[NH+]3CCCC3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1C ZINC000008597407 525932595 /nfs/dbraw/zinc/93/25/95/525932595.db2.gz VYYVSXHBGWKOBF-UHFFFAOYSA-N 1 0 495.668 4.429 50 0 JIAARO O=C(CCCN1c2cccnc2Sc2ccccc2C1=O)N1CC[NH+](C2CCCCC2)CC1 ZINC000020512261 526435234 /nfs/dbraw/zinc/43/52/34/526435234.db2.gz JTTVDBCRHJNBTL-UHFFFAOYSA-N 1 0 464.635 4.450 50 0 JIAARO c1ccc(C(c2ccccc2)[NH+]2CCN(Cc3nnc(-c4ccc5c(c4)OCO5)o3)CC2)cc1 ZINC000033268260 526459927 /nfs/dbraw/zinc/45/99/27/526459927.db2.gz JUHOPYAQXZYNKX-UHFFFAOYSA-N 1 0 454.530 4.373 50 0 JIAARO O=C(NCCc1nnc2n1CC[N@@H+](Cc1cccc(Oc3ccc(Cl)cc3)c1)CC2)c1ccoc1 ZINC000014994161 526465107 /nfs/dbraw/zinc/46/51/07/526465107.db2.gz KIUDFKBRIPZLAM-UHFFFAOYSA-N 1 0 491.979 4.348 50 0 JIAARO Cn1c(C(=O)NCCC[NH+]2CCC(Cc3ccccc3)CC2)cc2c1c1ccccc1n(C)c2=O ZINC000020329291 527042938 /nfs/dbraw/zinc/04/29/38/527042938.db2.gz IOSIPPDEBHKKMF-UHFFFAOYSA-N 1 0 470.617 4.105 50 0 JIAARO O=S(=O)(NCC1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1ccc2c(c1)-c1oncc1CO2 ZINC000033171278 527213571 /nfs/dbraw/zinc/21/35/71/527213571.db2.gz YQWXDXFROQQYEH-UHFFFAOYSA-N 1 0 473.982 4.078 50 0 JIAARO O=C(Nc1ccc2c(c1)CCC2)[C@@H]1C[C@H](C(=O)NCCOc2ccccc2)C[N@@H+](Cc2ccccc2)C1 ZINC000014732302 527272321 /nfs/dbraw/zinc/27/23/21/527272321.db2.gz KXJSCXZCPLBJGX-RRPNLBNLSA-N 1 0 497.639 4.447 50 0 JIAARO O=C(Nc1ccc2c(c1)CCC2)[C@@H]1C[C@H](C(=O)N2CCCCC2)C[N@H+](CCc2ccccc2)C1 ZINC000014536053 527272516 /nfs/dbraw/zinc/27/25/16/527272516.db2.gz OWRLPYACDXGQFS-FTJBHMTQSA-N 1 0 459.634 4.307 50 0 JIAARO Cc1nn(-c2ccc(Cl)cc2)c(C)c1S(=O)(=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000064947167 527525249 /nfs/dbraw/zinc/52/52/49/527525249.db2.gz HDXFXTTZGKGEFB-UHFFFAOYSA-N 1 0 459.015 4.085 50 0 JIAARO O=C(NCCC[N@H+](CCc1ccccc1)Cc1ccco1)c1ccc2c(c1)nc1n2CCOC1 ZINC000021649540 527658030 /nfs/dbraw/zinc/65/80/30/527658030.db2.gz IFFCXDZLSBZOHN-UHFFFAOYSA-N 1 0 458.562 4.024 50 0 JIAARO O=C(NCCCN1CC[NH+](Cc2ccccc2)CC1)c1sc2ncccc2c1-n1cccc1 ZINC000033059858 527667265 /nfs/dbraw/zinc/66/72/65/527667265.db2.gz AKEPSVAIYFOATG-UHFFFAOYSA-N 1 0 459.619 4.025 50 0 JIAARO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)CN1c2cc(Cl)ccc2Oc2ncccc2C1=O ZINC000008590391 554602511 /nfs/dbraw/zinc/60/25/11/554602511.db2.gz ISMFSTQCYYATNF-SFHVURJKSA-N 1 0 456.974 4.258 50 0 JIAARO O=C(NC[C@H](c1ccsc1)[NH+]1CCCCCC1)C(=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000008893379 554782173 /nfs/dbraw/zinc/78/21/73/554782173.db2.gz DKJGHTQZDSHHSJ-GOSISDBHSA-N 1 0 455.502 4.319 50 0 JIAARO COc1ccc(CNC(=O)[C@@H]2CCC[N@H+](Cc3cnn(-c4ccccc4)c3-n3cccc3)C2)cc1 ZINC000009251649 555025957 /nfs/dbraw/zinc/02/59/57/555025957.db2.gz WCTZJQZNTAVQQX-HSZRJFAPSA-N 1 0 469.589 4.200 50 0 JIAARO COc1ccc(-c2onc(C)c2C)cc1S(=O)(=O)N1CCC[C@H](C[N@@H+]2CCc3ccccc3C2)C1 ZINC000009269289 555044198 /nfs/dbraw/zinc/04/41/98/555044198.db2.gz MTQCHYCDHRILAG-OAQYLSRUSA-N 1 0 495.645 4.426 50 0 JIAARO COC(=O)c1cccc(OC[C@H](O)C[NH2+]C[C@@H](c2c[nH]c3ccccc32)c2ccc(OC)cc2)c1 ZINC000009396645 555158784 /nfs/dbraw/zinc/15/87/84/555158784.db2.gz VJXRGCWSYCDXAG-PXDATVDWSA-N 1 0 474.557 4.125 50 0 JIAARO O=C(NC[C@@H](c1cccs1)[NH+]1CCCC1)c1nn(Cc2ccccc2)c(=O)c2ccccc21 ZINC000009467484 555244829 /nfs/dbraw/zinc/24/48/29/555244829.db2.gz PIHCQUYUQPBDTJ-QFIPXVFZSA-N 1 0 458.587 4.073 50 0 JIAARO COc1ccc([C@H](CNC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cccs2)[NH+]2CCCCC2)cc1 ZINC000013139689 555336825 /nfs/dbraw/zinc/33/68/25/555336825.db2.gz QGITYMVFZJHSEH-RPBOFIJWSA-N 1 0 491.657 4.441 50 0 JIAARO COc1ccccc1[C@@H](CNC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1)[NH+]1CCCC1 ZINC000009576308 555373008 /nfs/dbraw/zinc/37/30/08/555373008.db2.gz YAXCBJFVMSVHFC-RUZDIDTESA-N 1 0 493.629 4.087 50 0 JIAARO O=C(CSc1nc2c3ccccc3sc2c(=O)n1CCC[NH+]1CCCC1)NCc1ccco1 ZINC000009665094 555375328 /nfs/dbraw/zinc/37/53/28/555375328.db2.gz VEFSFFLGADFVLS-UHFFFAOYSA-N 1 0 482.631 4.099 50 0 JIAARO CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NC[C@@H](c3ccco3)[NH+]3CCCC3)cc2)cc1 ZINC000009672383 555394389 /nfs/dbraw/zinc/39/43/89/555394389.db2.gz XXENSZMQVNSGRB-QHCPKHFHSA-N 1 0 483.590 4.046 50 0 JIAARO CCc1ccc([C@H]([NH2+]CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)C(C)C)cc1 ZINC000009690982 555417846 /nfs/dbraw/zinc/41/78/46/555417846.db2.gz FYSQYONBMNMREC-JOCHJYFZSA-N 1 0 452.020 4.078 50 0 JIAARO CC[NH+](CC)CCCn1c2c(c(SCC(=O)Nc3cccc4ccccc43)nc1=O)CCC2 ZINC000009746287 555478146 /nfs/dbraw/zinc/47/81/46/555478146.db2.gz RIUPAWBBFDMJKA-UHFFFAOYSA-N 1 0 464.635 4.348 50 0 JIAARO C[NH+](C)CCn1c(=O)nc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2c1CCCC2 ZINC000009747438 555479272 /nfs/dbraw/zinc/47/92/72/555479272.db2.gz OBGSCGRBPRITKU-UHFFFAOYSA-N 1 0 488.963 4.087 50 0 JIAARO Cc1sc2nc(CN3CCOCC3)nc(NCc3ccccc3C[NH+]3CCCC3)c2c1C ZINC000009765150 555490443 /nfs/dbraw/zinc/49/04/43/555490443.db2.gz ZAHIPIVWFRMEEH-UHFFFAOYSA-N 1 0 451.640 4.348 50 0 JIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000009796643 555513645 /nfs/dbraw/zinc/51/36/45/555513645.db2.gz JFXLNJTYNHXXMB-UHFFFAOYSA-N 1 0 491.657 4.021 50 0 JIAARO COc1ccc(-c2cc3ccccc3n2C[C@H](O)C[NH+]2CCN(Cc3ccccc3)CC2)cc1 ZINC000019879259 555525271 /nfs/dbraw/zinc/52/52/71/555525271.db2.gz DWZNXBNNLICOJR-AREMUKBSSA-N 1 0 455.602 4.496 50 0 JIAARO CCn1c(C(=O)N2CCC(C(=O)NCCC[N@@H+]3CCc4ccccc4C3)CC2)cc2sccc21 ZINC000009847761 555549435 /nfs/dbraw/zinc/54/94/35/555549435.db2.gz SVPMJNLMVPAKPC-UHFFFAOYSA-N 1 0 478.662 4.140 50 0 JIAARO CC[N@H+](CCCNC(=O)C1CCN(C(=O)c2cc3sccc3n2C)CC1)Cc1ccccc1 ZINC000009847796 555549738 /nfs/dbraw/zinc/54/97/38/555549738.db2.gz WOWAZXLPWJXSGB-UHFFFAOYSA-N 1 0 466.651 4.120 50 0 JIAARO CCc1nn(CC(=O)Nc2ccc(C[NH+]3CCC(C)CC3)cc2)c(=O)c2cc3sccc3n21 ZINC000009848554 555550883 /nfs/dbraw/zinc/55/08/83/555550883.db2.gz HWAULEIINKDDCJ-UHFFFAOYSA-N 1 0 463.607 4.144 50 0 JIAARO CC(C)[C@@H]([NH2+]CC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1)c1ccccc1 ZINC000010031600 555601369 /nfs/dbraw/zinc/60/13/69/555601369.db2.gz VZKYCLXPTDQBFH-RUZDIDTESA-N 1 0 451.592 4.437 50 0 JIAARO COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(C)cc3)C(=S)N2CC[NH+]2CCC(C)CC2)cc1 ZINC000020114939 555652758 /nfs/dbraw/zinc/65/27/58/555652758.db2.gz SMHCZKIPQPBGBW-XMMPIXPASA-N 1 0 494.661 4.066 50 0 JIAARO COc1ccc(Br)cc1C(=O)NCCC[N@H+](C)CCCN(C)Cc1ccccc1 ZINC000013956831 555661541 /nfs/dbraw/zinc/66/15/41/555661541.db2.gz PHXICNODYFDGFK-UHFFFAOYSA-N 1 0 462.432 4.032 50 0 JIAARO Cc1ccc(C)c(N2CCN(C(=S)Nc3ccc4nc(N5CC[NH+](C)CC5)cc(C)c4c3)CC2)c1 ZINC000020153834 555673450 /nfs/dbraw/zinc/67/34/50/555673450.db2.gz XKGYMEZDXUIVFP-UHFFFAOYSA-N 1 0 488.705 4.431 50 0 JIAARO Cc1cccc(N2CC[N@@H+](CCCNC(=O)c3nnc(Cc4ccc(F)cc4Cl)o3)C[C@H]2C)c1 ZINC000020177697 555683518 /nfs/dbraw/zinc/68/35/18/555683518.db2.gz FWNPWRYDKZIHNY-GOSISDBHSA-N 1 0 485.991 4.092 50 0 JIAARO CCCC[N@H+](CC)CCCNC(=O)CN1C(=O)/C(=C/c2ccccc2F)Oc2ccccc21 ZINC000020180732 555687001 /nfs/dbraw/zinc/68/70/01/555687001.db2.gz JKNRVFIRDLBRGX-MOHJPFBDSA-N 1 0 453.558 4.221 50 0 JIAARO COc1ccc(NC(=O)C(=O)NC[C@H](c2cccc3ccccc32)[NH+]2CCCC2)cc1Cl ZINC000010334092 555689419 /nfs/dbraw/zinc/68/94/19/555689419.db2.gz KRAVYQKPJNFPJZ-JOCHJYFZSA-N 1 0 451.954 4.394 50 0 JIAARO COc1ccc([C@@H](CNC(=O)C2CCN(c3ncnc4sc(C)c(C)c43)CC2)[NH+]2CCCC2)cc1 ZINC000014115619 555691779 /nfs/dbraw/zinc/69/17/79/555691779.db2.gz NQEXGSHPRPQHSW-HSZRJFAPSA-N 1 0 493.677 4.486 50 0 JIAARO O=C1CC[C@@H]([NH+]2CCN([C@@H]3CCc4ccccc4C3)CC2)CCN1Cc1ccccc1Cl ZINC000020235238 555727356 /nfs/dbraw/zinc/72/73/56/555727356.db2.gz MDKYWBZZNZXBGM-JWQCQUIFSA-N 1 0 452.042 4.396 50 0 JIAARO COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C[N@H+](C)C3CCCCC3)CC2)cc1 ZINC000014200173 555731576 /nfs/dbraw/zinc/73/15/76/555731576.db2.gz MCQIRVIIXSQLRM-UHFFFAOYSA-N 1 0 499.677 4.499 50 0 JIAARO CC(C)[C@@H](NC(=O)Cc1cccc2ccccc21)C(=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000014201467 555733169 /nfs/dbraw/zinc/73/31/69/555733169.db2.gz KQHVFCRFFFKEKW-MUUNZHRXSA-N 1 0 457.618 4.304 50 0 JIAARO CC(C)CN1C(=O)N(CCCc2cccnc2)C(=O)C12CC[NH+]([C@@H](C)CC(F)(F)F)CC2 ZINC000014530487 555817282 /nfs/dbraw/zinc/81/72/82/555817282.db2.gz XFEBZWXWTPRING-SFHVURJKSA-N 1 0 454.537 4.110 50 0 JIAARO COc1ccc(CN2C(=O)N(CC(C)C)C3(CC[NH+](Cc4ccc(OC)c(OC)c4)CC3)C2=O)cc1 ZINC000014533102 555821307 /nfs/dbraw/zinc/82/13/07/555821307.db2.gz IVVMPTZGJLJBFT-UHFFFAOYSA-N 1 0 495.620 4.167 50 0 JIAARO Cn1nc(C(=O)N2CCc3ccccc3C2)c2c1CC[C@H]([N@H+]1CC=C(c3ccccc3)CC1)C2 ZINC000014534768 555823584 /nfs/dbraw/zinc/82/35/84/555823584.db2.gz QQWBGXCLUMXGJB-VWLOTQADSA-N 1 0 452.602 4.265 50 0 JIAARO COc1ccccc1C(=O)N1CCc2c(cc(-c3cccc(F)c3)c(=O)n2CC[NH+]2CCCCC2)C1 ZINC000014536142 555825447 /nfs/dbraw/zinc/82/54/47/555825447.db2.gz OTBAACZKUNSMAA-UHFFFAOYSA-N 1 0 489.591 4.347 50 0 JIAARO O=C(NCC1(c2ccccc2)CCOCC1)[C@H]1CC12CC[NH+](Cc1ccc3nsnc3c1)CC2 ZINC000011813150 555828871 /nfs/dbraw/zinc/82/88/71/555828871.db2.gz WTBKMBBZHADABY-JOCHJYFZSA-N 1 0 476.646 4.158 50 0 JIAARO CCOC(=O)[C@@]1(CCOc2ccccc2)CCC[N@@H+](C2CCN(Cc3ccccn3)CC2)C1 ZINC000011820912 555831091 /nfs/dbraw/zinc/83/10/91/555831091.db2.gz ISZSBZITNVMXOD-HHHXNRCGSA-N 1 0 451.611 4.160 50 0 JIAARO CC[NH+](CC)CCn1c2ccccc2nc1NC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1 ZINC000014651311 555837182 /nfs/dbraw/zinc/83/71/82/555837182.db2.gz SGXXHDXCJALMOH-CCEZHUSRSA-N 1 0 473.621 4.269 50 0 JIAARO COc1cc(=O)n2c(c1C(=O)NCc1ccsc1)CC[N@@H+](Cc1ccc(C(C)C)cc1)CC2 ZINC000020598512 555840431 /nfs/dbraw/zinc/84/04/31/555840431.db2.gz MZPPGVMDIIRGFL-UHFFFAOYSA-N 1 0 465.619 4.030 50 0 JIAARO O=C(c1cccnc1)N1CCN(CCOc2ccc(C[NH+]3CCC(Cc4ccccc4)CC3)cc2)CC1 ZINC000015005764 555850550 /nfs/dbraw/zinc/85/05/50/555850550.db2.gz DPHYNAUZODWASY-UHFFFAOYSA-N 1 0 498.671 4.373 50 0 JIAARO CN(Cc1ccc(Cl)c(Cl)c1)C(=O)C[NH+]1CCC(C(=O)Nc2ccccc2O)CC1 ZINC000015044371 555866041 /nfs/dbraw/zinc/86/60/41/555866041.db2.gz PLCMASCXANOJDN-UHFFFAOYSA-N 1 0 450.366 4.008 50 0 JIAARO Cn1cc(C[N@@H+]2CCC[C@H](C(=O)N3CCOCC3)C2)c(-c2ccc(C3CCCCC3)cc2)n1 ZINC000011958767 555870048 /nfs/dbraw/zinc/87/00/48/555870048.db2.gz YURMDBKITCUNIP-DEOSSOPVSA-N 1 0 450.627 4.206 50 0 JIAARO CC(C)OCCCn1cnc2sc3c(c2c1=O)CC[C@H]([NH+]1CCN(c2ccccc2F)CC1)C3 ZINC000015072458 555871303 /nfs/dbraw/zinc/87/13/03/555871303.db2.gz ROQMNZNZDRMAOE-IBGZPJMESA-N 1 0 484.641 4.092 50 0 JIAARO Cc1ccc(C)c(C[NH+]2CCC(O)(c3ccc4oc(C(=O)NC[C@H]5CCCO5)cc4c3)CC2)c1 ZINC000011973377 555874974 /nfs/dbraw/zinc/87/49/74/555874974.db2.gz LQLFUQJEGUEFOI-XMMPIXPASA-N 1 0 462.590 4.442 50 0 JIAARO CC[C@@]1(C2CC[NH+](Cc3cc(C)ccc3C)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000011978854 555876254 /nfs/dbraw/zinc/87/62/54/555876254.db2.gz AGWXCGRKVVCHAO-MHZLTWQESA-N 1 0 463.578 4.145 50 0 JIAARO CC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCc1ccc(C[NH+]2CCCC2)cc1 ZINC000015140223 555880331 /nfs/dbraw/zinc/88/03/31/555880331.db2.gz YLOLUBIUUMGPEB-JJXGVTDJSA-N 1 0 451.655 4.256 50 0 JIAARO CC(=O)N[C@@H](CC(C)C)c1nnc2n1CC[N@@H+](Cc1cccc(OCc3ccccc3)c1)CC2 ZINC000012037312 555890350 /nfs/dbraw/zinc/89/03/50/555890350.db2.gz VGNLUJPSNNWQMO-VWLOTQADSA-N 1 0 461.610 4.139 50 0 JIAARO CCN(CC[NH+](CC)CC)C(=O)c1cnn(-c2nccc(-c3cccc(OC)c3)n2)c1C1CC1 ZINC000012037688 555890963 /nfs/dbraw/zinc/89/09/63/555890963.db2.gz XLKIFZSEURTJBW-UHFFFAOYSA-N 1 0 462.598 4.019 50 0 JIAARO COc1ccc2cc(CN(CC[NH+](C)C)C(=O)Cn3ccc(C)n3)c(-c3cccs3)nc2c1 ZINC000012039218 555891937 /nfs/dbraw/zinc/89/19/37/555891937.db2.gz IHGSLBZHATULFI-UHFFFAOYSA-N 1 0 463.607 4.067 50 0 JIAARO Cc1ccc(C(=O)NCCc2nnc3n2CC[N@@H+](Cc2ccc(-c4ccccc4)cc2)CC3)cc1 ZINC000012041099 555893833 /nfs/dbraw/zinc/89/38/33/555893833.db2.gz FGVUZPCNVWHZPI-UHFFFAOYSA-N 1 0 465.601 4.284 50 0 JIAARO CCOC(=O)C1CCN(c2nc(-c3cc(C)cs3)ccc2C(=O)NCC[C@H]2CCC[N@@H+]2C)CC1 ZINC000012166979 555933402 /nfs/dbraw/zinc/93/34/02/555933402.db2.gz RXWNGQLXVQCJIB-HXUWFJFHSA-N 1 0 484.666 4.112 50 0 JIAARO CC[NH+](CC)CCN1C(=O)CC[C@@H]2CN(C(=O)c3ccc(-c4cccc(F)c4)cc3)CC[C@@H]21 ZINC000012183968 555936044 /nfs/dbraw/zinc/93/60/44/555936044.db2.gz NURJPXFAOCGWJR-NOZRDPDXSA-N 1 0 451.586 4.288 50 0 JIAARO C[C@]1(C(=O)NC2CCCCC2)Cn2c(cc3ccccc32)C(=O)N1CC[NH+]1CCCCCC1 ZINC000015676940 555940619 /nfs/dbraw/zinc/94/06/19/555940619.db2.gz SPSOJYLTBABUHB-HHHXNRCGSA-N 1 0 450.627 4.181 50 0 JIAARO C[NH+](C)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc2ccccc2s1 ZINC000012342186 555954648 /nfs/dbraw/zinc/95/46/48/555954648.db2.gz SVRNZAXZPXHJFP-UHFFFAOYSA-N 1 0 486.663 4.069 50 0 JIAARO COc1ccc(Cl)c2sc(N(CC[NH+](C)C)C(=O)c3cc(OC)c(OC)c(OC)c3)nc21 ZINC000012345193 555956164 /nfs/dbraw/zinc/95/61/64/555956164.db2.gz MKBWUQGBASGAJQ-UHFFFAOYSA-N 1 0 479.986 4.193 50 0 JIAARO C[C@@H]1CSc2ccc(S(=O)(=O)NCC3CC[NH+](Cc4cccc(Cl)c4)CC3)cc2NC1=O ZINC000015731190 555973995 /nfs/dbraw/zinc/97/39/95/555973995.db2.gz QMTLWBVEUCQLLH-MRXNPFEDSA-N 1 0 494.082 4.211 50 0 JIAARO CCOC(=O)c1ccc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C2CC[NH2+]CC2)cc1 ZINC000015772752 555992046 /nfs/dbraw/zinc/99/20/46/555992046.db2.gz KQFVLUTVINZNJZ-UHFFFAOYSA-N 1 0 452.942 4.422 50 0 JIAARO CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC[C@H](c3ccco3)[NH+]3CCCCC3)cc2)cc1 ZINC000012521101 555992265 /nfs/dbraw/zinc/99/22/65/555992265.db2.gz QDBVDKRILFNIJA-XMMPIXPASA-N 1 0 497.617 4.436 50 0 JIAARO O=C(NCC1CC[NH+](Cc2ccccc2F)CC1)[C@H]1Cc2ccccc2N1C(=O)c1ccccc1 ZINC000015774146 555992339 /nfs/dbraw/zinc/99/23/39/555992339.db2.gz NYSKUURIZPRWRX-HHHXNRCGSA-N 1 0 471.576 4.426 50 0 JIAARO COc1ccc2cc(C(=O)N3CCC([C@@H](C)C(=O)NCCC[N@@H+]4CCCC[C@@H]4C)CC3)[nH]c2c1 ZINC000015868674 556046014 /nfs/dbraw/zinc/04/60/14/556046014.db2.gz MTMURUGASJLJGV-VQTJNVASSA-N 1 0 468.642 4.046 50 0 JIAARO Cc1cc(S(=O)(=O)Nc2ccc(C(=O)NC[C@H](c3ccco3)[NH+]3CCCC3)cc2)ccc1F ZINC000015934617 556071872 /nfs/dbraw/zinc/07/18/72/556071872.db2.gz SMASQYBFCAGLCY-JOCHJYFZSA-N 1 0 471.554 4.095 50 0 JIAARO COc1ccc(OC)c(NC(=O)[C@@H]2C[C@H](CC(C)C)[NH2+][C@@]23C(=O)Nc2c3cc(Cl)cc2C)c1 ZINC000015971903 556096995 /nfs/dbraw/zinc/09/69/95/556096995.db2.gz FBHMUIYEZZZGEI-RSLCBRBSSA-N 1 0 471.985 4.476 50 0 JIAARO CCc1ccc([C@@H](CNC(=O)Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)[NH+](C)C)cc1 ZINC000012737729 556106444 /nfs/dbraw/zinc/10/64/44/556106444.db2.gz MXFXADCTADIGRP-JOCHJYFZSA-N 1 0 478.593 4.246 50 0 JIAARO C[C@@H]([NH2+]CC(=O)N([C@H]1CCS(=O)(=O)C1)C1CCCCC1)c1ccc(-c2ccccc2)cc1 ZINC000012936297 556151107 /nfs/dbraw/zinc/15/11/07/556151107.db2.gz OMUYCPGUWRXVOV-NLFFAJNJSA-N 1 0 454.636 4.353 50 0 JIAARO Cc1cc(O)c([C@@H](c2ccccc2)[NH+]2CCN(c3ccccn3)CC2)c(=O)n1Cc1ccccc1 ZINC000016993592 556197502 /nfs/dbraw/zinc/19/75/02/556197502.db2.gz VIHXWFYSHSUFCQ-MUUNZHRXSA-N 1 0 466.585 4.217 50 0 JIAARO O=C(NC[C@H](c1ccccc1)[NH+]1CCCC1)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1 ZINC000025287907 556207596 /nfs/dbraw/zinc/20/75/96/556207596.db2.gz HIXIRZZPACLEGB-RUZDIDTESA-N 1 0 453.542 4.050 50 0 JIAARO COc1ccc(CNC(=O)CC[N@H+]2Cc3ccccc3O[C@@H](c3ccccc3F)C2)cc1OC ZINC000019743163 556364960 /nfs/dbraw/zinc/36/49/60/556364960.db2.gz WNEYHYXCLMQDLH-AREMUKBSSA-N 1 0 464.537 4.485 50 0 JIAARO 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454.611 4.050 50 0 JIAARO CC(C)c1ccc(N2CCN(C(=O)[C@@H]3CCC[N@H+](Cc4nc5ccccc5n4C)C3)CC2)cc1 ZINC000248027495 570073024 /nfs/dbraw/zinc/07/30/24/570073024.db2.gz MQKXBDCSRVHXFZ-HSZRJFAPSA-N 1 0 459.638 4.258 50 0 JIAARO Cc1ccccc1[C@@H]1c2ccsc2CC[N@H+]1[C@H](C)C(=O)N1CCCN(C(=O)C(C)(C)C)CC1 ZINC000248066180 570073354 /nfs/dbraw/zinc/07/33/54/570073354.db2.gz FWOQIYZXXHKJHC-HYBUGGRVSA-N 1 0 467.679 4.500 50 0 JIAARO O=C(c1cccs1)[C@@H]1[C@@H]2CCCN2[C@@]2(C(=O)Nc3c2cccc3Cl)[C@]12C(=O)Nc1ccccc12 ZINC000248075566 570073578 /nfs/dbraw/zinc/07/35/78/570073578.db2.gz ZUTAOFSIUWNCIJ-QRRBZYCPSA-N 1 0 489.984 4.416 50 0 JIAARO Cc1cccc(N2CCN(C(=O)[C@H]3CCC[N@@H+](Cc4nc5ccccc5n4C(C)C)C3)CC2)c1 ZINC000248124119 570074636 /nfs/dbraw/zinc/07/46/36/570074636.db2.gz UAKKRJAFLXLMDG-QHCPKHFHSA-N 1 0 459.638 4.486 50 0 JIAARO C[C@@H]1C[C@H](C)C[N@H+](C(C)(C)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)C1 ZINC000248243153 570076569 /nfs/dbraw/zinc/07/65/69/570076569.db2.gz PGOQKRSGGUXBSO-YYDVJCTNSA-N 1 0 480.678 4.443 50 0 JIAARO O=C(CN1CCC[C@@H]1[C@H]1CCC[N@@H+]1Cc1ccccc1)NCCc1ccc(OC(F)F)cc1 ZINC000250641175 570079198 /nfs/dbraw/zinc/07/91/98/570079198.db2.gz DZAOHXYYTJFWSW-DNQXCXABSA-N 1 0 457.565 4.076 50 0 JIAARO C[N@H+](CCc1ccccc1)Cc1ccc(OC[C@@H]2CCCN(C(=O)c3cc4ncccn4n3)C2)cc1 ZINC000299758127 570174355 /nfs/dbraw/zinc/17/43/55/570174355.db2.gz CWEQLQARZRBCCW-RUZDIDTESA-N 1 0 483.616 4.335 50 0 JIAARO O=C(Nc1cccc(N2CCC([NH+]3CCN(c4ncnc5ccccc54)CC3)CC2)c1)c1ccncc1 ZINC000299769954 570175625 /nfs/dbraw/zinc/17/56/25/570175625.db2.gz KKRKWZOXJDQKEW-UHFFFAOYSA-N 1 0 493.615 4.068 50 0 JIAARO O=C(c1cnn(-c2nccc(-c3cccs3)n2)c1C1CC1)N1CC[NH+](C2CCCCC2)CC1 ZINC000299793209 570177224 /nfs/dbraw/zinc/17/72/24/570177224.db2.gz HCSYWKUPRJDHCA-UHFFFAOYSA-N 1 0 462.623 4.359 50 0 JIAARO CCOc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000002705002 194164440 /nfs/dbraw/zinc/16/44/40/194164440.db2.gz INCPRGNKTPYYAY-DEOSSOPVSA-N 1 0 464.562 4.314 50 0 JIAARO Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)c2)cc1 ZINC000003218305 194241584 /nfs/dbraw/zinc/24/15/84/194241584.db2.gz GRBXMROQYUPWNC-UHFFFAOYSA-N 1 0 463.603 4.190 50 0 JIAARO O=C(c1cnn2c1N[C@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000004374464 194388578 /nfs/dbraw/zinc/38/85/78/194388578.db2.gz CDPOFXVLELFQGF-BPQIPLTHSA-N 1 0 498.347 4.226 50 0 JIAARO COc1ccc([C@H](CNC(=O)c2ccc(Cn3nnc4ccccc43)cc2)[NH+]2CCCC2)cc1 ZINC000009862912 195002613 /nfs/dbraw/zinc/00/26/13/195002613.db2.gz JOBCQTOLUNFFMW-SANMLTNESA-N 1 0 455.562 4.055 50 0 JIAARO CO[C@]1(C)CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCC(Cc5ccccc5)CC4)[C@H]3C[C@]21O ZINC000012661934 195081358 /nfs/dbraw/zinc/08/13/58/195081358.db2.gz RANIWTSWBUYXQL-GVOKBSPOSA-N 1 0 455.639 4.219 50 0 biogenic JIAARO COc1ccc(C(=O)N[C@H](C(=O)NC[C@H](c2ccccc2Cl)[NH+]2CCCC2)C(C)C)cc1 ZINC000012756655 195108643 /nfs/dbraw/zinc/10/86/43/195108643.db2.gz KNXPZRYYWINKFQ-PKTZIBPZSA-N 1 0 458.002 4.056 50 0 JIAARO CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC[C@@H](c3cccc(F)c3)[NH+](C)C)cc2)cc1 ZINC000012763216 195112228 /nfs/dbraw/zinc/11/22/28/195112228.db2.gz CFKROLIGVDJGBY-DEOSSOPVSA-N 1 0 485.581 4.058 50 0 JIAARO C[NH+](C)[C@H](CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)c1ccccc1 ZINC000012790128 195131208 /nfs/dbraw/zinc/13/12/08/195131208.db2.gz ZWPNCBPDCYPIHS-RRPNLBNLSA-N 1 0 484.600 4.425 50 0 JIAARO CC(C)n1c(=O)c2ccc(Cl)cc2nc1SCC(=O)N[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000012808943 195143378 /nfs/dbraw/zinc/14/33/78/195143378.db2.gz GNCMEKOEHXFFPY-IBGZPJMESA-N 1 0 471.026 4.114 50 0 JIAARO C[C@H]([NH2+]Cc1ccccc1CN1CCOCC1)c1nc(=O)c2c(-c3cccs3)csc2[nH]1 ZINC000012904893 195179160 /nfs/dbraw/zinc/17/91/60/195179160.db2.gz WCURZDAZZZFNNG-INIZCTEOSA-N 1 0 466.632 4.396 50 0 JIAARO O=C(CCCc1cn(C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)c2ccccc12)N1CCCCC1 ZINC000020759954 195217193 /nfs/dbraw/zinc/21/71/93/195217193.db2.gz OJKRGCKCNUXAME-LADGPHEKSA-N 1 0 472.633 4.215 50 0 biogenic JIAARO Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)NCC3([NH+]4CCN(C)CC4)CCCCC3)c(C)c21 ZINC000020759326 195217368 /nfs/dbraw/zinc/21/73/68/195217368.db2.gz PVPWFCSEBUFLFJ-UHFFFAOYSA-N 1 0 479.621 4.073 50 0 biogenic JIAARO CC[N@@H+]1CCC[C@H]1CNC(=O)C1CCN(C(=O)c2ccc(-n3ccc4ccccc43)s2)CC1 ZINC000020986262 195260718 /nfs/dbraw/zinc/26/07/18/195260718.db2.gz FOKJAQUBNRGZKG-NRFANRHFSA-N 1 0 464.635 4.145 50 0 JIAARO CC[NH+](CC)CCCn1c(SCC(=O)c2ccc(OC)cc2OC)nc2ccccc2c1=O ZINC000021185339 195291214 /nfs/dbraw/zinc/29/12/14/195291214.db2.gz QXNZLDMBIVDIHG-UHFFFAOYSA-N 1 0 469.607 4.121 50 0 JIAARO CCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=O)NCc2ccccc2C[NH+](CC)CC)cc1 ZINC000058328565 195377879 /nfs/dbraw/zinc/37/78/79/195377879.db2.gz FWLYSATVWAQMKT-FQEVSTJZSA-N 1 0 474.671 4.119 50 0 JIAARO O=C(CNC(=O)c1ccccc1Cl)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000058171238 195370793 /nfs/dbraw/zinc/37/07/93/195370793.db2.gz MRZRGZSPGKMJFT-UHFFFAOYSA-N 1 0 462.981 4.031 50 0 JIAARO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)c1ccccc1N1CCCC1=O ZINC000058175559 195371800 /nfs/dbraw/zinc/37/18/00/195371800.db2.gz PPZSDNUEQSFYQU-UHFFFAOYSA-N 1 0 454.574 4.388 50 0 JIAARO CC[C@H](C)NS(=O)(=O)c1ccc(C(=O)N(CC)[C@H]2CC[N@@H+]([C@@H](C)c3ccccc3)C2)cc1 ZINC000060127896 195414737 /nfs/dbraw/zinc/41/47/37/195414737.db2.gz CNGNXQSTBLAJST-JTAQYXEDSA-N 1 0 457.640 4.061 50 0 JIAARO CC(C)C[C@H](C(=O)NCC1CC[NH+](Cc2ccc(F)cc2)CC1)N1Cc2ccccc2C1=O ZINC000008619055 519290107 /nfs/dbraw/zinc/29/01/07/519290107.db2.gz YSGKYQDEWJCPSD-RUZDIDTESA-N 1 0 451.586 4.225 50 0 JIAARO CC(=O)N1CCCSc2ccc(S(=O)(=O)NCCC[N@@H+](C(C)C)C3CCCCC3)cc21 ZINC000064952288 519532447 /nfs/dbraw/zinc/53/24/47/519532447.db2.gz XLMODYDYYDREOB-UHFFFAOYSA-N 1 0 467.701 4.247 50 0 JIAARO CC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000014796375 519818166 /nfs/dbraw/zinc/81/81/66/519818166.db2.gz HDMHNAYJGCWNFZ-SPHKWJJASA-N 1 0 451.655 4.124 50 0 JIAARO CCC[NH+]1CCN(C(=O)C2CCN(c3nc4cc(Br)c(OCC)cc4s3)CC2)CC1 ZINC000020388814 519855635 /nfs/dbraw/zinc/85/56/35/519855635.db2.gz LXJZKPOLNHPROZ-UHFFFAOYSA-N 1 0 495.487 4.228 50 0 JIAARO CCOC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)cc1)C(C)C ZINC000036309279 520153291 /nfs/dbraw/zinc/15/32/91/520153291.db2.gz BNTHIQDVVCNFLR-KNQAVFIVSA-N 1 0 481.058 4.014 50 0 JIAARO CCOC(=O)C1=C(C[n+]2ccc(Cc3ccccc3)cc2)NC(=O)N[C@H]1c1ccc(Cl)cc1 ZINC000040062427 520527882 /nfs/dbraw/zinc/52/78/82/520527882.db2.gz JGFMAHNAIRHEFH-DEOSSOPVSA-O 1 0 462.957 4.090 50 0 JIAARO CCN(CC)C(=O)[C@H]1CCC[N@H+](Cc2ccc3c(n2)sc(C(=O)OC)c3NC(=O)c2ccoc2)C1 ZINC000014993645 520541147 /nfs/dbraw/zinc/54/11/47/520541147.db2.gz MBTMHTWFKXMQLO-INIZCTEOSA-N 1 0 498.605 4.009 50 0 JIAARO CC[NH+](CC)CCCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000002411824 520604149 /nfs/dbraw/zinc/60/41/49/520604149.db2.gz JNNXJMDXEHMHNQ-HSZRJFAPSA-N 1 0 480.561 4.096 50 0 JIAARO CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CC[NH+](CC[C@@H](C)c1ccc(C)o1)CC2 ZINC000014747061 521524777 /nfs/dbraw/zinc/52/47/77/521524777.db2.gz NLYHYGOYVZEPNE-HXUWFJFHSA-N 1 0 452.599 4.228 50 0 JIAARO CCOC(=O)c1sc2nc(CSc3ccccc3)nc(NCCN3CC[NH+](C)CC3)c2c1C ZINC000022787848 521620019 /nfs/dbraw/zinc/62/00/19/521620019.db2.gz BEDJMBCILZOFDK-UHFFFAOYSA-N 1 0 485.679 4.128 50 0 JIAARO CCN1CCN(C(=O)c2ccc(N3CCC([NH2+][C@H](C)Cn4ccc5ccccc54)CC3)cc2)CC1 ZINC000014884069 521669777 /nfs/dbraw/zinc/66/97/77/521669777.db2.gz WOLKZVCQCXVKKJ-HSZRJFAPSA-N 1 0 473.665 4.066 50 0 JIAARO C[NH+](C)CCNC(=O)c1coc(CN(Cc2ccc(F)cc2)Cc2ccccc2C(F)(F)F)n1 ZINC000036072552 521787555 /nfs/dbraw/zinc/78/75/55/521787555.db2.gz RPSDJZAWMFNHNQ-UHFFFAOYSA-N 1 0 478.490 4.326 50 0 JIAARO COC(=O)c1ccc(C[NH2+]CC[C@@H]2CCC(=O)N2Cc2ccccc2OC(F)(F)F)cc1 ZINC000012281259 522029794 /nfs/dbraw/zinc/02/97/94/522029794.db2.gz UVYUSGZMCCPYHG-IBGZPJMESA-N 1 0 450.457 4.043 50 0 JIAARO COc1cc(C[N@@H+]2CCC[C@H](c3nnc(SCc4ccccc4)n3C)C2)cc2c1OCO2 ZINC000014992321 522377769 /nfs/dbraw/zinc/37/77/69/522377769.db2.gz TXQKLOCYLPZRMK-IBGZPJMESA-N 1 0 452.580 4.224 50 0 JIAARO CC[C@@H](C[N@H+](C)Cc1ccccc1)NC(=O)c1nnc(C(=O)Nc2cccc(Cl)c2)s1 ZINC000033060383 522529035 /nfs/dbraw/zinc/52/90/35/522529035.db2.gz CBWXPSOCMALAAZ-KRWDZBQOSA-N 1 0 457.987 4.084 50 0 JIAARO COCc1ccc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CC[N@@H+](Cc2ccc(SC)cc2)CC3)o1 ZINC000014969644 522961435 /nfs/dbraw/zinc/96/14/35/522961435.db2.gz RCYGVPXXCISDLO-QFIPXVFZSA-N 1 0 497.665 4.315 50 0 JIAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc(S(=O)(=O)c2ccc(C)cc2)c(NC(C)=O)c1 ZINC000008812990 523171762 /nfs/dbraw/zinc/17/17/62/523171762.db2.gz JOQICFLODYVKHY-JOCHJYFZSA-N 1 0 485.650 4.171 50 0 JIAARO COCC[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC)C[C@@H](O)COC(C)C ZINC000036305723 523734798 /nfs/dbraw/zinc/73/47/98/523734798.db2.gz GMROZXURKWBAAC-JOCHJYFZSA-N 1 0 483.609 4.122 50 0 JIAARO CCc1cc2c(ncnc2N2CCC[C@H](C(=O)NC3CC[NH+](Cc4ccccc4)CC3)C2)s1 ZINC000033078364 523850327 /nfs/dbraw/zinc/85/03/27/523850327.db2.gz JYQURYSMGLYDEP-FQEVSTJZSA-N 1 0 463.651 4.251 50 0 JIAARO COc1ccc(C[NH+]2CCC([C@]3(Cc4ccccc4Cl)NC(=O)N(CC4CC4)C3=O)CC2)cc1O ZINC000014987693 524024928 /nfs/dbraw/zinc/02/49/28/524024928.db2.gz RFGPVQFMKBTIRV-MHZLTWQESA-N 1 0 498.023 4.210 50 0 JIAARO COc1ccc(C[NH+]2CCC3(CC2)C(=O)N(C2Cc4ccccc4C2)C(=O)N3CC(C)C)cc1 ZINC000014741728 524025292 /nfs/dbraw/zinc/02/52/92/524025292.db2.gz NZPGLIZJCZIYKY-UHFFFAOYSA-N 1 0 461.606 4.117 50 0 JIAARO COc1ccc(CNC(=O)[C@H]2C[C@@H](C(=O)Nc3ccc4c(c3)CCC4)C[N@H+](CC(C)C)C2)cc1 ZINC000014749454 524064905 /nfs/dbraw/zinc/06/49/05/524064905.db2.gz ZGZHDMAABZSLCI-BJKOFHAPSA-N 1 0 463.622 4.033 50 0 JIAARO COc1ccccc1C(=O)Nc1c2ccccc2oc1C(=O)N(CC[NH+](C)C)Cc1ccco1 ZINC000008597107 524357188 /nfs/dbraw/zinc/35/71/88/524357188.db2.gz ORIYKQFGMBWPQQ-UHFFFAOYSA-N 1 0 461.518 4.491 50 0 JIAARO Cc1ccc(CN(CCc2ccccc2)C(=O)CN(CC[NH+]2CCCC2)C(=O)C2CCCC2)o1 ZINC000035175994 524415866 /nfs/dbraw/zinc/41/58/66/524415866.db2.gz DMVKGBQKVARHRD-UHFFFAOYSA-N 1 0 465.638 4.274 50 0 JIAARO Cc1ccc(C[NH+]2CCC(CNC(=O)[C@@H]3CCCN(c4nc5ncccc5n5cccc45)C3)CC2)cc1 ZINC000033019087 524437873 /nfs/dbraw/zinc/43/78/73/524437873.db2.gz AJJLVWWHMARNQO-RUZDIDTESA-N 1 0 496.659 4.436 50 0 JIAARO COc1ccc(NC(=O)c2c(NC(=O)C[NH2+]Cc3ccccc3)sc3c2CCC3)c(OC)c1 ZINC000016192706 524621929 /nfs/dbraw/zinc/62/19/29/524621929.db2.gz FISGTBMEATUBKA-UHFFFAOYSA-N 1 0 465.575 4.235 50 0 JIAARO COc1ccc(OC)c(C[NH+]2CCC3(C[C@@H]3C(=O)N(C)CCOc3ccc(C)cc3)CC2)c1 ZINC000014878734 524825952 /nfs/dbraw/zinc/82/59/52/524825952.db2.gz UXXIZYSRCKCBHI-XMMPIXPASA-N 1 0 452.595 4.152 50 0 JIAARO Cc1ccc(N(C[C@@H](O)C[NH2+]C23CC4CC(CC(C4)C2)C3)S(=O)(=O)c2ccccc2)cc1 ZINC000016156333 524899335 /nfs/dbraw/zinc/89/93/35/524899335.db2.gz BOZLZDSZJSQERH-YXPXJKJVSA-N 1 0 454.636 4.110 50 0 JIAARO C[C@H](NC(=O)CCc1ccccc1)c1nnc2n1CC[N@@H+](Cc1ccccc1-c1ccco1)CC2 ZINC000014978649 524940823 /nfs/dbraw/zinc/94/08/23/524940823.db2.gz NOVZUJCCCVECNZ-NRFANRHFSA-N 1 0 469.589 4.406 50 0 JIAARO Cc1ccccc1CN(Cc1nc(C(=O)NCC[NH+](C)C)co1)Cc1cccc(C(F)(F)F)c1 ZINC000036065503 525132811 /nfs/dbraw/zinc/13/28/11/525132811.db2.gz MAOATIOUOZSPQW-UHFFFAOYSA-N 1 0 474.527 4.496 50 0 JIAARO C[C@]1(CCc2ccccc2)NC(=O)N(CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)C1=O ZINC000023257666 525241906 /nfs/dbraw/zinc/24/19/06/525241906.db2.gz PZAUFXWAJRSQPC-SSEXGKCCSA-N 1 0 482.628 4.294 50 0 JIAARO Cc1ccc(NS(=O)(=O)c2cc(C(=O)NC[C@H](c3ccccc3)[NH+](C)C)ccc2C)cc1 ZINC000016599747 525295998 /nfs/dbraw/zinc/29/59/98/525295998.db2.gz ICVQOPAREGAYHB-HSZRJFAPSA-N 1 0 451.592 4.137 50 0 JIAARO Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC[C@@H](c3cccs3)[NH+]3CCCC3)cc2)cc1 ZINC000009670393 525499201 /nfs/dbraw/zinc/49/92/01/525499201.db2.gz MYWLXOFHEBMQCJ-QHCPKHFHSA-N 1 0 483.659 4.449 50 0 JIAARO C[C@@]1(C(=O)NC2CCCCC2)Cn2c(-c3ccco3)ccc2C(=O)N1CCC[NH+]1CCCCC1 ZINC000021863290 525792214 /nfs/dbraw/zinc/79/22/14/525792214.db2.gz UVUAJJHCEFIERW-MHZLTWQESA-N 1 0 466.626 4.288 50 0 JIAARO Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(CC[NH+]3CCCC3)CC2)cc1C ZINC000022781332 525838596 /nfs/dbraw/zinc/83/85/96/525838596.db2.gz GZPBOTDYRRPVAH-UHFFFAOYSA-N 1 0 457.622 4.010 50 0 JIAARO C[C@@H](Oc1ccc(Br)cc1)C(=O)Nc1cc(Cl)ccc1N1CC[NH+](C)CC1 ZINC000012522259 525917355 /nfs/dbraw/zinc/91/73/55/525917355.db2.gz UUIYWPIRVFKBBM-CQSZACIVSA-N 1 0 452.780 4.260 50 0 JIAARO Cc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1CCCC(=O)NCCC[NH+]1C[C@@H](C)C[C@H](C)C1 ZINC000020417039 525992125 /nfs/dbraw/zinc/99/21/25/525992125.db2.gz SGHAUXCCPXTDNH-SFTDATJTSA-N 1 0 477.653 4.068 50 0 JIAARO COc1cccc(C[NH2+][C@H]2CCc3c(sc4ncn(Cc5cccc(F)c5)c(=O)c34)C2)c1OC ZINC000014881928 526039681 /nfs/dbraw/zinc/03/96/81/526039681.db2.gz LNOVLLKNQNKOJC-IBGZPJMESA-N 1 0 479.577 4.310 50 0 JIAARO Cc1cnc(C[NH2+][C@H]2CCc3c(sc4ncn(CCc5ccccc5Cl)c(=O)c34)C2)cn1 ZINC000014954430 526048639 /nfs/dbraw/zinc/04/86/39/526048639.db2.gz OREBYMGZWLYTGQ-KRWDZBQOSA-N 1 0 466.010 4.100 50 0 JIAARO 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554594386 /nfs/dbraw/zinc/59/43/86/554594386.db2.gz OIHDSMHPHPZZFH-AWEZNQCLSA-N 1 0 494.315 4.098 50 0 JIAARO O=C(NCCC[NH+]1CCCCCC1)c1ccc(CS(=O)(=O)Cc2cccc(Cl)c2)o1 ZINC000008877282 554772510 /nfs/dbraw/zinc/77/25/10/554772510.db2.gz VBQROXWZKSNEDT-UHFFFAOYSA-N 1 0 453.004 4.044 50 0 JIAARO COc1ccc(CNC(=O)[C@H]2CCC[N@H+](Cc3cnn(-c4ccccc4)c3-n3cccc3)C2)cc1 ZINC000009251650 555026060 /nfs/dbraw/zinc/02/60/60/555026060.db2.gz WCTZJQZNTAVQQX-QHCPKHFHSA-N 1 0 469.589 4.200 50 0 JIAARO COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CSc2nc(N)cc(N)[nH+]2)cc1 ZINC000009378872 555140792 /nfs/dbraw/zinc/14/07/92/555140792.db2.gz SXFHYMQSOXWBIP-QFIPXVFZSA-N 1 0 484.585 4.273 50 0 JIAARO COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CSc2nc(N)cc(N)[nH+]2)cc1 ZINC000009378873 555140811 /nfs/dbraw/zinc/14/08/11/555140811.db2.gz SXFHYMQSOXWBIP-JOCHJYFZSA-N 1 0 484.585 4.273 50 0 JIAARO CC[C@@H]1CN(C(=O)N2CCC(C(=O)NCCC[N@@H+]3CCc4ccccc4C3)CC2)c2ccccc2O1 ZINC000009406037 555165544 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0 JIAARO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3cc(Cl)cc(Cl)c3OC)cc2)CC1 ZINC000009971541 555569621 /nfs/dbraw/zinc/56/96/21/555569621.db2.gz IZLWAIIXLWUFKN-UHFFFAOYSA-N 1 0 467.422 4.271 50 0 JIAARO Cc1cc(N2CCCCC2)nc2ccc(NC(=O)CCC(=O)NCC[N@@H+]3CCc4ccccc4C3)cc12 ZINC000020104932 555637735 /nfs/dbraw/zinc/63/77/35/555637735.db2.gz VFDVBBYWSXQRFX-UHFFFAOYSA-N 1 0 499.659 4.427 50 0 JIAARO CC[NH+]1CCN(c2cc(C)c3cc(NC(=S)N4CCN(c5ccc(F)cc5)CC4)ccc3n2)CC1 ZINC000020153576 555672795 /nfs/dbraw/zinc/67/27/95/555672795.db2.gz OYZFWPUFBZYHMF-UHFFFAOYSA-N 1 0 492.668 4.343 50 0 JIAARO COc1ccc2cc(C(=O)[C@@H]3CCC[N@H+](Cc4cnc(N5CCOCC5)s4)C3)ccc2c1 ZINC000020210224 555702728 /nfs/dbraw/zinc/70/27/28/555702728.db2.gz YMLRYCBUUBFLGL-OAQYLSRUSA-N 1 0 451.592 4.236 50 0 JIAARO O=C1CC[C@@H]([NH+]2CCN([C@H]3CCc4ccccc4C3)CC2)CCN1Cc1ccccc1Cl ZINC000020235245 555727420 /nfs/dbraw/zinc/72/74/20/555727420.db2.gz MDKYWBZZNZXBGM-RPBOFIJWSA-N 1 0 452.042 4.396 50 0 JIAARO CCOC(=O)N1CCC(NC(=O)C2CC[NH+](Cc3nc(-c4ccc(Cl)cc4)oc3C)CC2)CC1 ZINC000020240711 555736203 /nfs/dbraw/zinc/73/62/03/555736203.db2.gz DXIXBJAEQLNMJP-UHFFFAOYSA-N 1 0 489.016 4.253 50 0 JIAARO Cc1nn2c(nc(C)cc2N2CCC(C(=O)NCCC[NH+]3CCCC3)CC2)c1-c1ccc(Cl)cc1 ZINC000020279994 555750975 /nfs/dbraw/zinc/75/09/75/555750975.db2.gz YEVLOJBUKWBOSV-UHFFFAOYSA-N 1 0 495.071 4.485 50 0 JIAARO CC[NH+]1CCC(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(OC)c(Cl)c2)CC1 ZINC000011022344 555753699 /nfs/dbraw/zinc/75/36/99/555753699.db2.gz CLXOPWFXDKZUDM-UHFFFAOYSA-N 1 0 486.041 4.289 50 0 JIAARO CC[NH+](CC)CCCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000011614739 555791626 /nfs/dbraw/zinc/79/16/26/555791626.db2.gz OXEQUSCZNZYAFB-DEOSSOPVSA-N 1 0 494.588 4.404 50 0 JIAARO CSc1ccc(-c2ccc(C(=O)N[C@H]3CCOC(C)(C)C3)c(N(C)CC[NH+](C)C)n2)cc1 ZINC000020534153 555805805 /nfs/dbraw/zinc/80/58/05/555805805.db2.gz MESLMSDJJUBOLF-IBGZPJMESA-N 1 0 456.656 4.156 50 0 JIAARO CCOc1ccccc1C[NH+]1CCC2(CC1)C(=O)N(Cc1ccccn1)C(=O)N2Cc1ccccc1 ZINC000014532849 555821069 /nfs/dbraw/zinc/82/10/69/555821069.db2.gz OSLNJBFMKINEKE-UHFFFAOYSA-N 1 0 484.600 4.480 50 0 JIAARO CCOc1cc(C[NH+]2CCC3(CC2)c2ccccc2[C@@H](NC(=O)CC)[C@@H]3OCCOC)ccc1OC ZINC000011789139 555823867 /nfs/dbraw/zinc/82/38/67/555823867.db2.gz VHUFWNSOLWPKJQ-IZLXSDGUSA-N 1 0 496.648 4.240 50 0 JIAARO CN1C(=O)N(CCc2ccccc2)C(=O)C12CC[NH+](Cc1nc(-c3ccccc3)cs1)CC2 ZINC000014535927 555825073 /nfs/dbraw/zinc/82/50/73/555825073.db2.gz DVJGTJWOONHLHZ-UHFFFAOYSA-N 1 0 460.603 4.281 50 0 JIAARO O=C(Nc1ccc(F)cc1)[C@@H]1C[C@H](C(=O)NC[C@@H]2CCCO2)C[N@H+](Cc2ccc3ccccc3c2)C1 ZINC000014535977 555825081 /nfs/dbraw/zinc/82/50/81/555825081.db2.gz KWCOAHXLHGEEIL-XFAFFCHDSA-N 1 0 489.591 4.351 50 0 JIAARO CC(C)CN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CC[NH+](Cc1ccc3nsnc3c1)CC2 ZINC000014540083 555830146 /nfs/dbraw/zinc/83/01/46/555830146.db2.gz LACKWGZOWBRDNT-UHFFFAOYSA-N 1 0 489.645 4.114 50 0 JIAARO COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CC[NH+](C[C@H](C)c1ccccc1)CC2 ZINC000014543237 555834270 /nfs/dbraw/zinc/83/42/70/555834270.db2.gz OPKHUCPZPAOJJR-QFIPXVFZSA-N 1 0 479.621 4.134 50 0 JIAARO CC[NH+](CC)CCn1c2ccccc2nc1NC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000014651291 555837241 /nfs/dbraw/zinc/83/72/41/555837241.db2.gz SNUSGJNMYDYWCJ-UHFFFAOYSA-N 1 0 465.573 4.008 50 0 JIAARO CCn1nc(C)c(C[NH+]2CCC([C@@]3(Cc4ccccc4Cl)NC(=O)N(CC4CC4)C3=O)CC2)c1C ZINC000011871862 555847069 /nfs/dbraw/zinc/84/70/69/555847069.db2.gz PJENYTPNRDTIOA-HHHXNRCGSA-N 1 0 498.071 4.329 50 0 JIAARO CC[NH+](CC)Cc1ccc(CNC(=O)c2nn(-c3ccccc3C(F)(F)F)c(C)cc2=O)cc1 ZINC000021960283 555857879 /nfs/dbraw/zinc/85/78/79/555857879.db2.gz IXYNCJMDWMOEBG-UHFFFAOYSA-N 1 0 472.511 4.332 50 0 JIAARO Cc1nc(C)c(CC(=O)N2CCOc3ccc(C[NH+]4CCN(c5ccc(F)cc5)CC4)cc3C2)s1 ZINC000011912634 555861761 /nfs/dbraw/zinc/86/17/61/555861761.db2.gz MMVDNTZBRGLSBW-UHFFFAOYSA-N 1 0 494.636 4.185 50 0 JIAARO COC(=O)CC[C@H]1C[N@H+](Cc2ccc(C)cc2)CC[C@H]1N1CCN(c2ccccc2F)CC1 ZINC000011913090 555862764 /nfs/dbraw/zinc/86/27/64/555862764.db2.gz CMLXTGCPDVKYKY-UKILVPOCSA-N 1 0 453.602 4.100 50 0 JIAARO O[C@H](COC(C(F)(F)F)C(F)(F)F)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000022036461 555865265 /nfs/dbraw/zinc/86/52/65/555865265.db2.gz OJVCHMUFIOZZTC-IBGZPJMESA-N 1 0 476.461 4.264 50 0 JIAARO Cc1cc(C(=O)NCc2nnc3n2CC[N@@H+](Cc2ccc(OCc4ccccc4)cc2)CC3)c(C)o1 ZINC000012038481 555891510 /nfs/dbraw/zinc/89/15/10/555891510.db2.gz FJKZXSJUFQWHPT-UHFFFAOYSA-N 1 0 485.588 4.055 50 0 JIAARO O=C(NC[C@@H]1CCC[N@@H+]2CCCC[C@H]12)c1cnn(-c2nccc(-c3ccccc3F)n2)c1C1CC1 ZINC000012049508 555895634 /nfs/dbraw/zinc/89/56/34/555895634.db2.gz RQJDXNSDLBVUAR-YADARESESA-N 1 0 474.584 4.340 50 0 JIAARO CC[NH+](CC)[C@H]1CCN(C(=O)c2cnn(-c3ncc(C)c(-c4cccs4)n3)c2C2CC2)C1 ZINC000012050564 555896014 /nfs/dbraw/zinc/89/60/14/555896014.db2.gz FJQMVHWOLADSGQ-SFHVURJKSA-N 1 0 450.612 4.133 50 0 JIAARO CC[C@@]1(C2CC[NH+](Cc3cccc4ncccc34)CC2)NC(=O)N(CCc2scnc2C)C1=O ZINC000012127504 555910568 /nfs/dbraw/zinc/91/05/68/555910568.db2.gz GOUQKARRASCZNM-SANMLTNESA-N 1 0 477.634 4.155 50 0 JIAARO O=C(c1ccccn1)N1CCN(CCOc2ccc(C[NH+]3CCC(Cc4ccccc4)CC3)cc2)CC1 ZINC000012133456 555912243 /nfs/dbraw/zinc/91/22/43/555912243.db2.gz RYYYOLWAGAVQIE-UHFFFAOYSA-N 1 0 498.671 4.373 50 0 JIAARO C[NH+](C)C[C@@H](NC(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccccc1 ZINC000022382505 555928287 /nfs/dbraw/zinc/92/82/87/555928287.db2.gz VCCMCXWEICAZRW-LJQANCHMSA-N 1 0 454.924 4.389 50 0 JIAARO O=C(Nc1ccc(C[NH+]2CCCCC2)cc1)[C@@H]1CCCN(c2ncnc3c2nc2n3CCCCC2)C1 ZINC000015681017 555949820 /nfs/dbraw/zinc/94/98/20/555949820.db2.gz AXLNCSUFZZRLGV-JOCHJYFZSA-N 1 0 487.652 4.394 50 0 JIAARO Cc1cc2c(cc1S(=O)(=O)NCC1CC[NH+](Cc3ccccc3F)CC1)[nH]c1c2C(=O)CCC1 ZINC000015733821 555979515 /nfs/dbraw/zinc/97/95/15/555979515.db2.gz ILXQJYLFBQCJBK-UHFFFAOYSA-N 1 0 483.609 4.325 50 0 JIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)C1CCN(c2ccc(-c3cccs3)nn2)CC1 ZINC000015734818 555980727 /nfs/dbraw/zinc/98/07/27/555980727.db2.gz NPSUZCDHGSRNHB-UHFFFAOYSA-N 1 0 461.635 4.202 50 0 JIAARO Cc1ccc(C[NH+]2CCC(CNC(=O)[C@@H]3CCCN(c4nc5cccnc5s4)C3)CC2)cc1 ZINC000015770434 555988701 /nfs/dbraw/zinc/98/87/01/555988701.db2.gz DEJSQPYGRWIWCT-JOCHJYFZSA-N 1 0 463.651 4.245 50 0 JIAARO Cc1ccc(-c2nc3nc(C)cc(NCC[NH+]4CCN(c5cccc(Cl)c5)CC4)n3n2)cc1 ZINC000015785032 556004115 /nfs/dbraw/zinc/00/41/15/556004115.db2.gz MKGSRSHPAVLEJK-UHFFFAOYSA-N 1 0 462.001 4.296 50 0 JIAARO COc1cc(=O)n2c(c1C(=O)NCc1ccsc1)CC[N@@H+](Cc1ccc3ccccc3c1)CC2 ZINC000023128543 556018106 /nfs/dbraw/zinc/01/81/06/556018106.db2.gz JCXAHYNSACHZBZ-UHFFFAOYSA-N 1 0 473.598 4.060 50 0 JIAARO Cc1ccccc1-c1ccc(C[N@H+]2CCc3nnc(CNC(=O)COc4ccccc4)n3CC2)cc1 ZINC000023129753 556018863 /nfs/dbraw/zinc/01/88/63/556018863.db2.gz CDTMEZMLMOTLLY-UHFFFAOYSA-N 1 0 481.600 4.007 50 0 JIAARO C[N@H+](Cc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C1CCCCC1 ZINC000023352590 556048197 /nfs/dbraw/zinc/04/81/97/556048197.db2.gz VBVMEZZKYOPUIM-UHFFFAOYSA-N 1 0 469.651 4.491 50 0 JIAARO O=C1CC[C@H]([NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)CCN1Cc1ccc2ccccc2c1 ZINC000023361515 556049449 /nfs/dbraw/zinc/04/94/49/556049449.db2.gz WOYYVBVINNPRIA-SANMLTNESA-N 1 0 471.601 4.267 50 0 JIAARO Cc1c2cnn(CC(=O)NCCC[NH+]3C[C@@H](C)C[C@H](C)C3)c(=O)c2c(C)n1Cc1ccccc1Cl ZINC000015941262 556075940 /nfs/dbraw/zinc/07/59/40/556075940.db2.gz KBOWWYCEQKAFJH-OALUTQOASA-N 1 0 498.071 4.001 50 0 JIAARO COc1ccccc1[C@H](CNC(=O)[C@@H](CCSC)NC(=O)c1ccccc1Cl)[NH+]1CCCC1 ZINC000023980728 556109687 /nfs/dbraw/zinc/10/96/87/556109687.db2.gz FJCKIFJIDGQLSF-YADHBBJMSA-N 1 0 490.069 4.153 50 0 JIAARO C[NH+](C)[C@@H](CNC(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1cccs1 ZINC000024097190 556121268 /nfs/dbraw/zinc/12/12/68/556121268.db2.gz LXWVFBUGNTWVTI-INIZCTEOSA-N 1 0 460.953 4.451 50 0 JIAARO C[N@H+](CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O)C1C2CC3CC(C2)CC1C3 ZINC000024657602 556144281 /nfs/dbraw/zinc/14/42/81/556144281.db2.gz HKAWPGAGCLVEDK-UHFFFAOYSA-N 1 0 457.618 4.476 50 0 JIAARO COc1ccc(-c2cnc3ncnn3c2N2CC[NH+](Cc3ccc(C(C)(C)C)cc3)CC2)cc1OC ZINC000025150151 556190417 /nfs/dbraw/zinc/19/04/17/556190417.db2.gz FXZLMKFDEPNHAC-UHFFFAOYSA-N 1 0 486.620 4.428 50 0 JIAARO Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)NC[C@@H](c2ccccc2)[NH+]2CCCC2)cc1 ZINC000013011099 556203235 /nfs/dbraw/zinc/20/32/35/556203235.db2.gz BOBAWQPVUWZEBE-SANMLTNESA-N 1 0 452.558 4.261 50 0 JIAARO CC[NH+](CC)[C@H](CNC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2OC)cc1)c1ccccc1 ZINC000013042051 556248380 /nfs/dbraw/zinc/24/83/80/556248380.db2.gz CEGRCZCLDQDAEE-RUZDIDTESA-N 1 0 495.645 4.333 50 0 JIAARO COc1ccc([C@H](CNC(=O)[C@H](NC(=O)c2ccc(C)cc2)C(C)C)[NH+]2CCCCC2)cc1 ZINC000013073304 556272843 /nfs/dbraw/zinc/27/28/43/556272843.db2.gz JELMLJTYFHYRSF-LOSJGSFVSA-N 1 0 451.611 4.101 50 0 JIAARO COc1ccc([C@@H](CNC(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)[NH+]2CCCC2)cc1 ZINC000013114784 556320846 /nfs/dbraw/zinc/32/08/46/556320846.db2.gz QCLNNICOVNZNOD-HXUWFJFHSA-N 1 0 494.642 4.148 50 0 JIAARO COc1ccc([C@@H](CNC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)[NH+]2CCCC2)cc1 ZINC000013121176 556336249 /nfs/dbraw/zinc/33/62/49/556336249.db2.gz IRENMABSRBJIAB-RUZDIDTESA-N 1 0 479.602 4.063 50 0 JIAARO CCOC(=O)C1CCN(c2nc(-c3cc(C)cs3)ccc2C(=O)NC[C@H]2CCC[N@@H+]2CC)CC1 ZINC000019301115 556339456 /nfs/dbraw/zinc/33/94/56/556339456.db2.gz RKOXLZUFPISXEZ-HXUWFJFHSA-N 1 0 484.666 4.112 50 0 JIAARO Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1C ZINC000029370934 556350970 /nfs/dbraw/zinc/35/09/70/556350970.db2.gz YRPWOVSKJVSJNL-UHFFFAOYSA-N 1 0 499.537 4.390 50 0 JIAARO COc1ccc(CNC(=O)CC[N@H+]2Cc3ccccc3O[C@H](c3ccccc3F)C2)cc1OC ZINC000019743161 556365217 /nfs/dbraw/zinc/36/52/17/556365217.db2.gz WNEYHYXCLMQDLH-SANMLTNESA-N 1 0 464.537 4.485 50 0 JIAARO CC(C)OCCCn1cnc2sc3c(c2c1=O)CC[C@H]([NH2+]Cc1cc(F)c(F)c(F)c1)C3 ZINC000019743959 556365440 /nfs/dbraw/zinc/36/54/40/556365440.db2.gz NNPZZMAQBBZBBR-HNNXBMFYSA-N 1 0 465.541 4.338 50 0 JIAARO O=C(NCCc1ccccc1F)[C@@H]1C[C@H]([NH2+]Cc2ccc(F)cc2F)CN1Cc1ccccc1 ZINC000032517902 556443850 /nfs/dbraw/zinc/44/38/50/556443850.db2.gz QQXJQTTUPNMSEQ-OZXSUGGESA-N 1 0 467.535 4.196 50 0 JIAARO O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)NC[C@@H](c1ccccc1)[NH+]1CCCC1 ZINC000032819106 556503456 /nfs/dbraw/zinc/50/34/56/556503456.db2.gz VADFXQLSBCQWRM-QFIPXVFZSA-N 1 0 476.577 4.217 50 0 JIAARO CC[NH+](CC)CCCn1c(SCC(=O)N(C)Cc2ccccc2C)nc2ccccc2c1=O ZINC000032945144 556560054 /nfs/dbraw/zinc/56/00/54/556560054.db2.gz OWEFEHUJQACNBG-UHFFFAOYSA-N 1 0 466.651 4.188 50 0 JIAARO COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCC[NH+]2CCCCC2)c(OC)c1 ZINC000008680882 562951084 /nfs/dbraw/zinc/95/10/84/562951084.db2.gz KDVYEWZSMOOOMR-UHFFFAOYSA-N 1 0 496.633 4.021 50 0 JIAARO Cc1ccc(C(=O)Nc2ccc(N3CCC([NH2+][C@@H](Cc4ccccc4)C(N)=O)CC3)cc2)c(C)c1 ZINC000055243273 569591234 /nfs/dbraw/zinc/59/12/34/569591234.db2.gz WAOMNMKNTMDAKT-MHZLTWQESA-N 1 0 470.617 4.211 50 0 JIAARO CC[NH+]1CCN(c2ccc(Nc3nc(CN4CCOCC4)nc4sc(C)c(C)c43)cc2)CC1 ZINC000057281226 569595412 /nfs/dbraw/zinc/59/54/12/569595412.db2.gz GJWAWOGHYRXMGM-UHFFFAOYSA-N 1 0 466.655 4.026 50 0 JIAARO CCOC(=O)c1c(C)c(C(=O)NC)sc1NC(=O)C[NH2+][C@H](Cc1ccccc1)c1ccccc1 ZINC000057289934 569595669 /nfs/dbraw/zinc/59/56/69/569595669.db2.gz OVHVEXLWQLQGKY-HXUWFJFHSA-N 1 0 479.602 4.105 50 0 JIAARO COc1ccc(Cl)cc1C(=O)N1CCC[C@H]1C(=O)NC[C@H](c1ccc(C)cc1)[NH+]1CCCC1 ZINC000058147948 569602064 /nfs/dbraw/zinc/60/20/64/569602064.db2.gz MBHMZDTWMGQOHC-XZOQPEGZSA-N 1 0 470.013 4.215 50 0 JIAARO COc1cccc(C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(c4cc(C)ccc4NC3=O)[C@]23c2ccccc2NC3=O)c1 ZINC000059485916 569605252 /nfs/dbraw/zinc/60/52/52/569605252.db2.gz ZENSQUXNPDFMBE-DARZMLDPSA-N 1 0 493.563 4.018 50 0 biogenic JIAARO O=C(CC1CCN(C(=O)C2CCCCC2)CC1)NCC[NH+]1CCC(Cc2ccccc2)CC1 ZINC000032974401 569605499 /nfs/dbraw/zinc/60/54/99/569605499.db2.gz DRXRXISHCRRTER-UHFFFAOYSA-N 1 0 453.671 4.266 50 0 JIAARO COC(=O)c1sc2nc(C[N@H+](C)Cc3ccccc3)ccc2c1NC(=O)c1cc(C)nn1C ZINC000064061416 569616148 /nfs/dbraw/zinc/61/61/48/569616148.db2.gz VQXBZDYCMIPRNY-UHFFFAOYSA-N 1 0 463.563 4.009 50 0 JIAARO Cc1ccc2[nH]c(N3CCC(C(=O)NCCC[N@@H+]4CCN(c5cccc(C)c5)[C@H](C)C4)CC3)nc2c1 ZINC000033070888 569621531 /nfs/dbraw/zinc/62/15/31/569621531.db2.gz IIZTXPFLRFFTJM-HSZRJFAPSA-N 1 0 488.680 4.113 50 0 JIAARO CCOC(=O)c1c(C)c(CCC(=O)NCC2CC[NH+](Cc3ccc(Cl)cc3)CC2)c(C)n1C ZINC000064592947 569622458 /nfs/dbraw/zinc/62/24/58/569622458.db2.gz SVXAAELDVIFMDK-UHFFFAOYSA-N 1 0 474.045 4.433 50 0 JIAARO Cc1ccc(-c2nc3sc(N(C)CC(=O)NCC[C@@H](C)[NH+]4CCCC4)nn3c2NC(C)(C)C)cc1 ZINC000064704162 569624754 /nfs/dbraw/zinc/62/47/54/569624754.db2.gz WWDSJDCNHSFBNO-LJQANCHMSA-N 1 0 497.713 4.403 50 0 JIAARO O=C(Cc1ccc(N(Cc2cccc(F)c2)C(=O)C2CCCC2)cc1)NCC[NH+]1CCCC1 ZINC000034679991 569642844 /nfs/dbraw/zinc/64/28/44/569642844.db2.gz XGXCHFKKFPXZCU-UHFFFAOYSA-N 1 0 451.586 4.304 50 0 JIAARO COc1ccc(N(C2CC[NH+](CC(C)C)CC2)S(=O)(=O)c2ccc(F)cc2)cc1OC ZINC000034683748 569644687 /nfs/dbraw/zinc/64/46/87/569644687.db2.gz UHQLOKZSXXUWOS-UHFFFAOYSA-N 1 0 450.576 4.159 50 0 JIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1ccc2oc(=O)n(Cc3ccc(F)cc3)c2c1 ZINC000064894179 569645030 /nfs/dbraw/zinc/64/50/30/569645030.db2.gz LOUWMDJQFDODKI-UHFFFAOYSA-N 1 0 459.521 4.176 50 0 JIAARO Cc1ccc(C(=O)NCCC[NH+]2CCC(Cc3ccccc3)CC2)cc1-n1nnc2cccnc21 ZINC000064925643 569646597 /nfs/dbraw/zinc/64/65/97/569646597.db2.gz HYWCNSMIHAHFSW-UHFFFAOYSA-N 1 0 468.605 4.199 50 0 JIAARO COc1ccc(CCNC(=O)c2ccc(C)nc2C2CC[NH+](Cc3ccccn3)CC2)cc1OC ZINC000034725515 569652753 /nfs/dbraw/zinc/65/27/53/569652753.db2.gz ZXQROBQBNGIEAM-UHFFFAOYSA-N 1 0 474.605 4.154 50 0 JIAARO COc1cc(C)c(S(=O)(=O)N2CCC([N@H+](C)Cc3cccc(C(F)(F)F)c3)CC2)cc1OC ZINC000065565201 569675935 /nfs/dbraw/zinc/67/59/35/569675935.db2.gz QYXFRPSRVWZSLS-UHFFFAOYSA-N 1 0 486.556 4.316 50 0 JIAARO COc1ccc(Cl)cc1C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C[N@H+](C)C(C)C)cc1 ZINC000065614802 569676225 /nfs/dbraw/zinc/67/62/25/569676225.db2.gz GILHVMIGUFZSDE-QFIPXVFZSA-N 1 0 458.002 4.110 50 0 JIAARO COc1ccc(C2=NC3(CC[NH+](C)CC3)N=C2SCC(=O)Nc2ccc(C)c(C)c2)cc1 ZINC000035372580 569683092 /nfs/dbraw/zinc/68/30/92/569683092.db2.gz RCFPXPBKCBIRNH-UHFFFAOYSA-N 1 0 450.608 4.307 50 0 JIAARO CCc1cccc2c1NC(=O)[C@]21[C@@H](C(=O)c2ccc(F)cc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@@H+]21 ZINC000035374674 569684234 /nfs/dbraw/zinc/68/42/34/569684234.db2.gz HCYSFJZVTUJFJS-FKPFRUIKSA-N 1 0 495.554 4.403 50 0 JIAARO Cc1cc(N2CCN(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)nc(N2CCCC2)[nH+]1 ZINC000067630027 569688937 /nfs/dbraw/zinc/68/89/37/569688937.db2.gz XFOHZGWPWRDMFS-UHFFFAOYSA-N 1 0 468.911 4.412 50 0 JIAARO O=C(CC1CCN(C(=O)Nc2ccccc2)CC1)NCC[NH+]1CCC(Cc2ccccc2)CC1 ZINC000035399212 569689758 /nfs/dbraw/zinc/68/97/58/569689758.db2.gz ZELUVRXXIPKMPQ-UHFFFAOYSA-N 1 0 462.638 4.392 50 0 JIAARO CC[NH+](CC)Cc1ccccc1CNC(=O)[C@H]1CCCN1C(=O)c1cc(Cl)ccc1OC ZINC000069415526 569692908 /nfs/dbraw/zinc/69/29/08/569692908.db2.gz CHWLZLIWXVXOED-JOCHJYFZSA-N 1 0 458.002 4.111 50 0 JIAARO O=C(NCC[NH+]1CCCC1)c1ccc2ccnc(N3CCN(c4ccc(Cl)cc4)CC3)c2c1 ZINC000035512276 569698458 /nfs/dbraw/zinc/69/84/58/569698458.db2.gz ZODHYHNKGWZTAE-UHFFFAOYSA-N 1 0 464.013 4.040 50 0 JIAARO COc1ccc(OC)c(-c2cc(C(=O)NCC3CC[NH+](Cc4ccccc4SC)CC3)n(C)n2)c1 ZINC000077200918 569705175 /nfs/dbraw/zinc/70/51/75/569705175.db2.gz CIMWKLSNVZFCNM-UHFFFAOYSA-N 1 0 494.661 4.468 50 0 JIAARO O=C(COc1ccc2cc(-c3ccc(F)cc3)c(=O)oc2c1)NC[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000079192196 569707177 /nfs/dbraw/zinc/70/71/77/569707177.db2.gz POTLDTABZYOECK-GBXCKJPGSA-N 1 0 464.537 4.359 50 0 biogenic JIAARO O=C(NC[C@@H]1CCCC[N@@H+]1Cc1ccccc1)[C@@H]1CCCN(C(=O)c2ccccc2OC(F)F)C1 ZINC000084536009 569709440 /nfs/dbraw/zinc/70/94/40/569709440.db2.gz ZSMVJRBPOUOLDJ-YADHBBJMSA-N 1 0 485.575 4.311 50 0 JIAARO COc1ccc(OC)c(NC(=O)[C@@H]2C[C@H](CC(C)C)[NH2+][C@]23C(=O)Nc2c3cc(Cl)cc2C)c1 ZINC000035808793 569712094 /nfs/dbraw/zinc/71/20/94/569712094.db2.gz FBHMUIYEZZZGEI-GIIVHJRKSA-N 1 0 471.985 4.476 50 0 JIAARO Cc1ccc(CN(CCc2ccccc2)C(=O)CN(CC[NH+]2CCCCC2)C(=O)C(C)C)o1 ZINC000035809326 569712324 /nfs/dbraw/zinc/71/23/24/569712324.db2.gz HNEMHUPXEGZWJD-UHFFFAOYSA-N 1 0 453.627 4.130 50 0 JIAARO COc1ccc(/C=C/C(=O)Nc2ccc(C(=O)NC[C@@H]3CCC[N@@H+]4CCCC[C@H]34)cc2)cc1OC ZINC000085875976 569715872 /nfs/dbraw/zinc/71/58/72/569715872.db2.gz YDMXEXBMDNXHJE-WEEWSOIPSA-N 1 0 477.605 4.350 50 0 biogenic JIAARO CN(C)C(=O)c1cccc(NC(=O)NCCCC[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)c1 ZINC000089312126 569718141 /nfs/dbraw/zinc/71/81/41/569718141.db2.gz QGAANMJNGBEMJN-UHFFFAOYSA-N 1 0 491.558 4.131 50 0 JIAARO O=C(NCCc1ccccn1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](C3CCCC3)C[C@H]12 ZINC000035871483 569718723 /nfs/dbraw/zinc/71/87/23/569718723.db2.gz ZCKXFIHMXDKWNO-LADGPHEKSA-N 1 0 472.555 4.065 50 0 JIAARO O=C(NCC1([NH+]2CCN(c3ccccc3)CC2)CCOCC1)c1cccnc1Sc1ccccc1 ZINC000095590396 569727854 /nfs/dbraw/zinc/72/78/54/569727854.db2.gz XREFXUCWSYMIOG-UHFFFAOYSA-N 1 0 488.657 4.334 50 0 in-vitro JIAARO CC(C)[NH+]1CCN(c2nc3nn(-c4ccc(F)cc4)c(N)c3c(-c3ccccc3Cl)n2)CC1 ZINC000035929748 569731383 /nfs/dbraw/zinc/73/13/83/569731383.db2.gz VIZSWBZCNLXVEG-UHFFFAOYSA-N 1 0 465.964 4.388 50 0 JIAARO CC[NH+]1CCN(c2ncc(-c3cc(=O)[nH]c(Nc4ccc(Oc5ccccc5)cc4)n3)c(C)n2)CC1 ZINC000036235717 569757657 /nfs/dbraw/zinc/75/76/57/569757657.db2.gz CGWVOIGWJUSTAM-UHFFFAOYSA-N 1 0 483.576 4.213 50 0 JIAARO C[C@H]1CCCC[N@@H+]1CCCNC(=O)[C@@H](C1CCCC1)N1CCN(C(=O)c2ccccc2Cl)CC1 ZINC000036256839 569758768 /nfs/dbraw/zinc/75/87/68/569758768.db2.gz OVAKCEBGXRURCR-SQJMNOBHSA-N 1 0 489.104 4.037 50 0 JIAARO COCCC[N@@H+](Cc1c(-c2ccccc2)noc1N1CCCC1)C[C@@H](O)COCc1ccccc1 ZINC000036312933 569760465 /nfs/dbraw/zinc/76/04/65/569760465.db2.gz PNSSIDMAJDDMMN-RUZDIDTESA-N 1 0 479.621 4.358 50 0 JIAARO CC(C)CC[N@@H+](Cc1c(-c2ccccc2F)noc1N1CCOCC1)C[C@@H](O)COCC(C)C ZINC000036313424 569760853 /nfs/dbraw/zinc/76/08/53/569760853.db2.gz GTONIBXSVMBYOR-OAQYLSRUSA-N 1 0 477.621 4.199 50 0 JIAARO COc1ccccc1-c1nc(NCC[NH+]2CCCC2)nc2nn(-c3ccc(Cl)cc3)c(N)c21 ZINC000037357870 569783603 /nfs/dbraw/zinc/78/36/03/569783603.db2.gz PHEYGHNZWLOQNS-UHFFFAOYSA-N 1 0 463.973 4.234 50 0 JIAARO COCCN(C[C@H]1C[N@H+](Cc2cccc(C(F)(F)F)c2)C[C@@H]1c1cccc(F)c1)C(=O)COC ZINC000037523680 569792820 /nfs/dbraw/zinc/79/28/20/569792820.db2.gz YMUBPHOVVWBRNV-NFBKMPQASA-N 1 0 482.518 4.182 50 0 JIAARO O=C(/C=C/c1ccccc1)NC1CCN(c2ccccc2C(=O)N2CC[NH+](C3CCCC3)CC2)CC1 ZINC000037524976 569793425 /nfs/dbraw/zinc/79/34/25/569793425.db2.gz UFBHGPPIOQFJJM-CCEZHUSRSA-N 1 0 486.660 4.185 50 0 JIAARO CC(C)(C)[C@@H](C[N@@H+]1CCc2ccccc2C1)NC(=O)C1CCN(C(=O)c2cccs2)CC1 ZINC000040142744 569817718 /nfs/dbraw/zinc/81/77/18/569817718.db2.gz YEYSFRPVYVFLHY-HSZRJFAPSA-N 1 0 453.652 4.190 50 0 JIAARO CCN1CC[NH+](C[C@H](C)CNc2nc(CN3CCC(C)CC3)nc3sc4c(c32)CCC4)CC1 ZINC000040149303 569818809 /nfs/dbraw/zinc/81/88/09/569818809.db2.gz WJSJRMJBGOGBEA-HXUWFJFHSA-N 1 0 470.731 4.097 50 0 JIAARO CCOc1ccc(-c2noc(CCC(=O)NC[C@H](c3ccccc3OC)[NH+]3CCCCC3)n2)cc1 ZINC000040156823 569821253 /nfs/dbraw/zinc/82/12/53/569821253.db2.gz FWYOXBDTIOIHDO-HSZRJFAPSA-N 1 0 478.593 4.420 50 0 JIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1csc(NC(=O)c2ccc(F)c(F)c2)n1 ZINC000040355621 569823989 /nfs/dbraw/zinc/82/39/89/569823989.db2.gz FBPUERJMDQISJB-UHFFFAOYSA-N 1 0 456.518 4.068 50 0 JIAARO CCOC(=O)c1ccc(N2C(=O)c3ccccc3/C(=C/NC[C@H](c3cccs3)[NH+](C)C)C2=O)cc1 ZINC000103004560 569831549 /nfs/dbraw/zinc/83/15/49/569831549.db2.gz XBIFESQTUYCJCG-YTMAHBJJSA-N 1 0 489.597 4.345 50 0 JIAARO C[C@@H]1[NH2+][C@@]2(c3ccccc3N(Cc3ccc(F)cc3)C2=O)[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]12 ZINC000103013278 569831762 /nfs/dbraw/zinc/83/17/62/569831762.db2.gz QRTCHJIMWRYDOL-WGTRGBAJSA-N 1 0 489.934 4.019 50 0 JIAARO Cc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=C3SC=C(CC(=O)N4CC[C@H]([NH+](C)C)C4)N32)cc1 ZINC000103297684 569834405 /nfs/dbraw/zinc/83/44/05/569834405.db2.gz DZYMZLJZLYGXOM-RDPSFJRHSA-N 1 0 482.650 4.074 50 0 JIAARO COc1ccccc1Oc1c(CN(C[C@H](C)O)C[C@H]2CCCO2)c(C)nn1-c1ccccc1 ZINC000105001644 569849011 /nfs/dbraw/zinc/84/90/11/569849011.db2.gz HCRMTLFSRKKSKQ-SIKLNZKXSA-N 1 0 451.567 4.343 50 0 JIAARO O=C(NC[C@@H]1CCCC[N@@H+]1Cc1ccccc1)[C@H]1CCCN(C(=O)c2ccccc2OC(F)F)C1 ZINC000107345265 569856378 /nfs/dbraw/zinc/85/63/78/569856378.db2.gz ZSMVJRBPOUOLDJ-VXKWHMMOSA-N 1 0 485.575 4.311 50 0 JIAARO Cc1ccccc1[C@H]1c2ccsc2CC[N@H+]1CCC(=O)N1CCN(C(=O)CC(C)C)[C@@H](C)C1 ZINC000107385947 569856479 /nfs/dbraw/zinc/85/64/79/569856479.db2.gz NJAWSBSUFJETEB-IDISGSTGSA-N 1 0 467.679 4.500 50 0 JIAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C[C@@H](O)COCC(C)C ZINC000169677934 569868993 /nfs/dbraw/zinc/86/89/93/569868993.db2.gz WPNRCYREFWSVRD-ZJSXRUAMSA-N 1 0 492.657 4.138 50 0 JIAARO COc1cccc(C[N@H+](C[C@@H](O)COCc2ccco2)C[C@@H]2CC(c3ccccc3F)=NO2)c1 ZINC000169679130 569869541 /nfs/dbraw/zinc/86/95/41/569869541.db2.gz VPLMZDWUGMYPLQ-OFNKIYASSA-N 1 0 468.525 4.000 50 0 JIAARO CC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1C)C[C@@H](O)COCc1ccco1 ZINC000169679791 569869895 /nfs/dbraw/zinc/86/98/95/569869895.db2.gz IMKSQKYNHQRJTC-ZJSXRUAMSA-N 1 0 498.645 4.054 50 0 JIAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C[C@@H](O)COCC(C)C ZINC000169680162 569870179 /nfs/dbraw/zinc/87/01/79/569870179.db2.gz XWEAHPLEMPWKGF-RCZVLFRGSA-N 1 0 488.694 4.307 50 0 JIAARO CCCC[N@H+](CC)CCCNC(=O)[C@H]1c2ccccc2C(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]12 ZINC000169773554 569872444 /nfs/dbraw/zinc/87/24/44/569872444.db2.gz PRUGRARUEHCLGD-SVBPBHIXSA-N 1 0 493.648 4.169 50 0 JIAARO COCCN1C(=O)c2ccccc2[C@H](C(=O)NCCC[N@H+]2[C@H](C)CCC[C@@H]2C)[C@H]1c1cccs1 ZINC000245228604 570055780 /nfs/dbraw/zinc/05/57/80/570055780.db2.gz WGMHWVUUOFANCR-QPNVDGBVSA-N 1 0 483.678 4.444 50 0 JIAARO C[C@@H]1[NH2+][C@@]2(c3ccccc3N(Cc3ccc(F)cc3)C2=O)[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12 ZINC000245256555 570060371 /nfs/dbraw/zinc/06/03/71/570060371.db2.gz RFOHBWLXJKQNSB-GZFHLBNCSA-N 1 0 489.934 4.019 50 0 JIAARO CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)C[C@H]1CCCO1 ZINC000245279911 570061651 /nfs/dbraw/zinc/06/16/51/570061651.db2.gz JMWGEZRDULPJMT-LADGPHEKSA-N 1 0 483.584 4.397 50 0 JIAARO CCC[C@@H](O)C[N@H+](CCCOC)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1 ZINC000245279901 570061659 /nfs/dbraw/zinc/06/16/59/570061659.db2.gz JLIPPFYTAUXHIZ-ZJSXRUAMSA-N 1 0 474.667 4.061 50 0 JIAARO CC(C)n1c2ccccc2nc1C[N@@H+]1CCC[C@H](C(=O)N2CCN(c3ccc(F)cc3F)CC2)C1 ZINC000248012519 570072656 /nfs/dbraw/zinc/07/26/56/570072656.db2.gz RNIKUFXIFQMKCP-FQEVSTJZSA-N 1 0 481.591 4.456 50 0 JIAARO Cn1c2ccccc2nc1C[N@@H+]1CCC[C@H](C(=O)N2CCN(c3cccc(Cl)c3Cl)CC2)C1 ZINC000248092760 570073919 /nfs/dbraw/zinc/07/39/19/570073919.db2.gz VYXATZLESLLURP-SFHVURJKSA-N 1 0 486.447 4.441 50 0 JIAARO COCCN1C(=O)c2ccccc2[C@H](C(=O)NCCC[N@@H+]2CCCC[C@H]2C)[C@H]1c1cccs1 ZINC000248119378 570074508 /nfs/dbraw/zinc/07/45/08/570074508.db2.gz UQHJUNQSIMWCEZ-VEXUSMLFSA-N 1 0 469.651 4.056 50 0 JIAARO Cc1ccnc(C)c1C(=O)N1CCC([NH+]2CCC(Oc3ccc(C(F)(F)F)cn3)CC2)CC1 ZINC000252479717 570081698 /nfs/dbraw/zinc/08/16/98/570081698.db2.gz BLAXICFHLJFZMK-UHFFFAOYSA-N 1 0 462.516 4.260 50 0 JIAARO CC(=O)O[C@@H]1CC[C@@]2(C)[C@H]3C[C@@H]4[C@@H](CC[C@@H]5[C@@H]4C[N@H+]4C[C@H](C)CC[C@H]4[C@@]5(C)O)[C@H]3CC(=O)[C@H]2C1 ZINC000253388622 570095509 /nfs/dbraw/zinc/09/55/09/570095509.db2.gz LCJGVSFMDQXVDC-LKEHYZNDSA-N 1 0 471.682 4.457 50 0 JIAARO C[N@H+](CCc1ccccc1)Cc1ccc(OC[C@H]2CCCN(C(=O)c3cc4ncccn4n3)C2)cc1 ZINC000299758128 570174376 /nfs/dbraw/zinc/17/43/76/570174376.db2.gz CWEQLQARZRBCCW-VWLOTQADSA-N 1 0 483.616 4.335 50 0 JIAARO COc1cc2cc(C[NH2+][C@@H]3CCOC(C)(C)C3)c(=O)n(Cc3ccc(C)cc3)c2cc1OC ZINC000299757921 570174389 /nfs/dbraw/zinc/17/43/89/570174389.db2.gz IKZLVARYOMQODR-JOCHJYFZSA-N 1 0 450.579 4.423 50 0 JIAARO CC[NH+](CC)CC(=O)N1N=C(c2cc(OC)ccc2OC)C[C@H]1c1ccc(Br)cc1 ZINC000328597705 570179160 /nfs/dbraw/zinc/17/91/60/570179160.db2.gz ISUJIQFGDCLUDK-NRFANRHFSA-N 1 0 474.399 4.486 50 0 JIAARO O=C(OCc1ccccc1)C1[C@H](c2c[nH]c3ccccc32)[C@H](C(=O)OCc2ccccc2)O[N+]1=O ZINC000001234742 194077611 /nfs/dbraw/zinc/07/76/11/194077611.db2.gz SHWDCEJAWMZCSA-UKILVPOCSA-N 1 0 470.481 4.003 50 0 aggregator JIAARO N=c1n(CC[NH+]2CCCCC2)c2ccccc2n1C[C@H](O)COc1ccc(Cl)cc1Cl ZINC000001237104 194078149 /nfs/dbraw/zinc/07/81/49/194078149.db2.gz QMRFKZWWZBZQKJ-SFHVURJKSA-N 1 0 463.409 4.155 50 0 JIAARO COc1ccc(N(C[C@H](O)C[NH+](CC(C)C)CC(C)C)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000001883663 194152300 /nfs/dbraw/zinc/15/23/00/194152300.db2.gz JCIZBLOCWZRQRY-HSZRJFAPSA-N 1 0 462.656 4.174 50 0 JIAARO COCCNC1=C(c2nc3ccccc3s2)[C@H]([NH3+])[C@@H](C(=O)c2ccc(OC(F)F)cc2)S1 ZINC000003312381 194277080 /nfs/dbraw/zinc/27/70/80/194277080.db2.gz ZUKRJEVWFJITDR-HKUYNNGSSA-N 1 0 477.558 4.128 50 0 JIAARO COc1ccc(NC(=O)COc2ccccc2C(=O)NC[C@H](c2ccccc2)[NH+](C)C)cc1Cl ZINC000003292819 194268345 /nfs/dbraw/zinc/26/83/45/194268345.db2.gz PWSLNADMFIPTSL-JOCHJYFZSA-N 1 0 481.980 4.399 50 0 JIAARO CCC[NH+](CCC)CCCNC(=O)[C@H]1c2ccccc2C(=O)N(C)[C@@H]1c1ccc(OC)cc1 ZINC000003661008 194355109 /nfs/dbraw/zinc/35/51/09/194355109.db2.gz XJLZVSNISYZEBS-LOSJGSFVSA-N 1 0 451.611 4.234 50 0 JIAARO CC[NH+](CC)C[C@H](C)CNC(=O)[C@@]1(O)c2ccccc2NC(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000003670411 194358059 /nfs/dbraw/zinc/35/80/59/194358059.db2.gz ZYVHLGNTPFRQQH-CMJOXMDJSA-N 1 0 479.408 4.285 50 0 JIAARO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)c1cn(CC(C)C)c(=O)c2cc(OC)c(OC)cc12 ZINC000004101930 194377964 /nfs/dbraw/zinc/37/79/64/194377964.db2.gz NCRPSOQXGUPGPE-IBGZPJMESA-N 1 0 457.615 4.059 50 0 aggregator JIAARO Cc1oc(-c2ccc(C(=O)NCCC[NH+]3CCCC3)cc2)nc1CS(=O)(=O)c1ccc(C)cc1 ZINC000009212140 194600964 /nfs/dbraw/zinc/60/09/64/194600964.db2.gz JADNABFQQFPUAJ-UHFFFAOYSA-N 1 0 481.618 4.148 50 0 JIAARO COc1cc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C2CC[NH2+]CC2)cc(OC)c1OC ZINC000009728079 194925730 /nfs/dbraw/zinc/92/57/30/194925730.db2.gz RACBNRSATZWGSD-UHFFFAOYSA-N 1 0 470.957 4.271 50 0 JIAARO COc1ccc([C@H](CNC(=O)CSc2nncn2-c2ccc(C)c(Cl)c2)[NH+]2CCCC2)cc1 ZINC000012643064 195072413 /nfs/dbraw/zinc/07/24/13/195072413.db2.gz FXFOUSNCHSDVHA-QFIPXVFZSA-N 1 0 486.041 4.283 50 0 JIAARO COc1ccccc1[C@H](CNC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1)[NH+]1CCCC1 ZINC000012630872 195062818 /nfs/dbraw/zinc/06/28/18/195062818.db2.gz UVDCBLIMHPEFBZ-DEOSSOPVSA-N 1 0 479.602 4.063 50 0 JIAARO COc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)Nc3ccc(C)cc3)c2)[NH+]2CCCC2)cc1 ZINC000012729403 195098211 /nfs/dbraw/zinc/09/82/11/195098211.db2.gz GNYXYYOQGJAQLA-SANMLTNESA-N 1 0 493.629 4.371 50 0 JIAARO Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)NC[C@@H](c1cccs1)[NH+]1CCC(C)CC1 ZINC000012759189 195109805 /nfs/dbraw/zinc/10/98/05/195109805.db2.gz PEMSZZJZTYRATN-SFHVURJKSA-N 1 0 494.587 4.343 50 0 JIAARO CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000012765616 195113406 /nfs/dbraw/zinc/11/34/06/195113406.db2.gz CNOOMNWYGJAKQL-UHFFFAOYSA-N 1 0 497.595 4.276 50 0 JIAARO COc1cccc([C@H](CNC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cccs2)[NH+]2CCCC2)c1 ZINC000012769459 195116462 /nfs/dbraw/zinc/11/64/62/195116462.db2.gz JYSOTSZHYCITSS-RPWUZVMVSA-N 1 0 477.630 4.051 50 0 JIAARO COc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)NC[C@@H](Cc1ccccc1)[NH+](C)C ZINC000012770071 195117004 /nfs/dbraw/zinc/11/70/04/195117004.db2.gz UYFCJKWBHLNGGX-HSZRJFAPSA-N 1 0 454.574 4.451 50 0 JIAARO CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NC[C@H](c3cccc(F)c3)[NH+](C)C)cc2)cc1 ZINC000012775425 195120346 /nfs/dbraw/zinc/12/03/46/195120346.db2.gz MMCKURKZRYKKHX-XMMPIXPASA-N 1 0 485.581 4.058 50 0 JIAARO COc1ccc([C@@H](CNC(=O)c2ccccc2I)[NH+]2CCCCC2)cc1 ZINC000012780162 195123950 /nfs/dbraw/zinc/12/39/50/195123950.db2.gz WDSIKGLSMFCFCN-HXUWFJFHSA-N 1 0 464.347 4.257 50 0 JIAARO COc1cc(OC)cc(C(=O)N[C@H](C(=O)NC[C@H](c2ccccc2Cl)[NH+]2CCCC2)C(C)C)c1 ZINC000012784969 195127007 /nfs/dbraw/zinc/12/70/07/195127007.db2.gz XPKCRQRQKSVRLK-RPWUZVMVSA-N 1 0 488.028 4.065 50 0 JIAARO COc1cc(OC)cc(C(=O)N[C@@H](C(=O)NC[C@H](c2ccccc2Cl)[NH+]2CCCC2)C(C)C)c1 ZINC000012784974 195127121 /nfs/dbraw/zinc/12/71/21/195127121.db2.gz XPKCRQRQKSVRLK-DNQXCXABSA-N 1 0 488.028 4.065 50 0 JIAARO Cc1cccc(-c2nnc(SCC(=O)N[C@@H]3CC[N@H+](Cc4ccccc4)C3)n2Cc2ccco2)c1 ZINC000012807462 195142557 /nfs/dbraw/zinc/14/25/57/195142557.db2.gz TVELDTOHSAMACG-HSZRJFAPSA-N 1 0 487.629 4.378 50 0 JIAARO COc1ccc([C@H](CNC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc32)[NH+]2CCCCC2)cc1 ZINC000012807421 195142625 /nfs/dbraw/zinc/14/26/25/195142625.db2.gz HCUORKQWJVOSPP-SANMLTNESA-N 1 0 482.584 4.351 50 0 JIAARO CCC(CC)[C@H](CNC(=O)C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)[NH+]1CCOCC1 ZINC000012853604 195156146 /nfs/dbraw/zinc/15/61/46/195156146.db2.gz NBBORPYESKRLMQ-DQEYMECFSA-N 1 0 486.056 4.454 50 0 JIAARO CCCn1c(CN2CC[NH+](C)CC2)nc2cc(NC(=O)c3cccc(Br)c3)ccc21 ZINC000020677640 195202749 /nfs/dbraw/zinc/20/27/49/195202749.db2.gz HHWKTOFZBVOFHA-UHFFFAOYSA-N 1 0 470.415 4.209 50 0 JIAARO COc1ccc(-n2ncc(C(=O)Nc3ccc(Br)cc3)c2C2CC[NH2+]CC2)cc1 ZINC000020941086 195255641 /nfs/dbraw/zinc/25/56/41/195255641.db2.gz HPFAWBFOBOWWQG-UHFFFAOYSA-N 1 0 455.356 4.363 50 0 JIAARO C[N@H+](CCCNS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)on2)s1)Cc1ccccc1 ZINC000020977950 195258513 /nfs/dbraw/zinc/25/85/13/195258513.db2.gz OJRYEGARCSSKHR-UHFFFAOYSA-N 1 0 459.515 4.222 50 0 JIAARO Cc1cc2c(cc1S(=O)(=O)NCC[N@H+](Cc1ccco1)C1CCCC1)[nH]c1c2C(=O)CCC1 ZINC000020990336 195262244 /nfs/dbraw/zinc/26/22/44/195262244.db2.gz JKSRTQXGKMIYBI-UHFFFAOYSA-N 1 0 469.607 4.311 50 0 JIAARO Cc1ccc(Cl)cc1N1CC[NH+](CCCNC(=O)c2[nH]nc3c2CCc2ccccc2-3)CC1 ZINC000021018289 195267117 /nfs/dbraw/zinc/26/71/17/195267117.db2.gz SKQUYVAZZJEXLA-UHFFFAOYSA-N 1 0 464.013 4.079 50 0 JIAARO O=C(NCCC[NH+]1CCCC1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1 ZINC000021158811 195285688 /nfs/dbraw/zinc/28/56/88/195285688.db2.gz OLZZJDHMPSJMQB-UHFFFAOYSA-N 1 0 463.601 4.042 50 0 JIAARO CC[N@@H+]1CCC[C@H]1CNC(=O)C1CCN(c2nc3ccccc3n2Cc2ccc(C)cc2)CC1 ZINC000021159416 195286153 /nfs/dbraw/zinc/28/61/53/195286153.db2.gz REOASZAHPNDXTB-DEOSSOPVSA-N 1 0 459.638 4.210 50 0 JIAARO Cc1ccc(Cl)cc1N1CC[NH+](CCCNC(=O)C2CCN(c3nc4ccccc4[nH]3)CC2)CC1 ZINC000021162146 195287935 /nfs/dbraw/zinc/28/79/35/195287935.db2.gz VMUGXQGHCWYMHK-UHFFFAOYSA-N 1 0 495.071 4.070 50 0 JIAARO CCc1cccc2c1NC(=O)[C@@]21[N@@H+]2CCC[C@@H]2[C@@H](C(=O)c2ccccc2)[C@]12c1ccccc1NC2=O ZINC000064164489 195434293 /nfs/dbraw/zinc/43/42/93/195434293.db2.gz MERVUSSRRGAVCO-GCDSYTDFSA-N 1 0 477.564 4.264 50 0 JIAARO Cc1ccc(NC(=O)NC2CCN(c3ccccc3C(=O)NCC[NH+]3CCCCC3)CC2)cc1 ZINC000096280345 130025166 /nfs/dbraw/zinc/02/51/66/130025166.db2.gz NYOOIZUHIBGLTF-UHFFFAOYSA-N 1 0 463.626 4.001 50 0 JIAARO CC(C)C[C@]1(C2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)NC(=O)N(CCc2cccs2)C1=O ZINC000014993228 519423938 /nfs/dbraw/zinc/42/39/38/519423938.db2.gz DOBICLLYJHDPAI-HHHXNRCGSA-N 1 0 481.662 4.474 50 0 JIAARO CC(C)CCN1C(=O)N(Cc2cccnc2)C(=O)C12CC[NH+](Cc1cc3ccccc3[nH]1)CC2 ZINC000014744520 519652904 /nfs/dbraw/zinc/65/29/04/519652904.db2.gz QKFRIXIULPYAMF-UHFFFAOYSA-N 1 0 459.594 4.408 50 0 JIAARO CC(C)[C@@H]([NH2+]C[C@H](O)COCc1ccccc1)c1nc(-c2ccc(Br)cc2)no1 ZINC000036155024 519799099 /nfs/dbraw/zinc/79/90/99/519799099.db2.gz UPRGPGQNLZYJLK-VQTJNVASSA-N 1 0 460.372 4.364 50 0 JIAARO CC(C)c1ccc(S(=O)(=O)Nc2ccc(N3CC[NH2+]CC3)c(C(=O)N3CCCCCC3)c2)cc1 ZINC000033121150 519838698 /nfs/dbraw/zinc/83/86/98/519838698.db2.gz KBHBNEHTGIAEJD-UHFFFAOYSA-N 1 0 484.666 4.037 50 0 JIAARO CC1(C)CC(=O)c2cn(-c3ccc(F)cc3)c(=O)c(C(=O)NCCC[NH+]3CCCCCC3)c2C1 ZINC000065000277 520277846 /nfs/dbraw/zinc/27/78/46/520277846.db2.gz HYMMYTINBFARNN-UHFFFAOYSA-N 1 0 467.585 4.128 50 0 JIAARO CCOc1c(Br)cc(C[NH2+]CCS(=O)(=O)c2ccccc2)cc1Br ZINC000048301133 520591943 /nfs/dbraw/zinc/59/19/43/520591943.db2.gz QLHZIIMOPZBAHM-UHFFFAOYSA-N 1 0 477.218 4.174 50 0 JIAARO CC1CCC(NC(=O)[C@]2(C)Cn3c4ccoc4cc3C(=O)N2CC[N@H+](C)C2CCCCC2)CC1 ZINC000021811120 520951061 /nfs/dbraw/zinc/95/10/61/520951061.db2.gz APNNXSUTEHSYRX-IRQSHYTFSA-N 1 0 468.642 4.408 50 0 JIAARO CC1CCC(NC(=O)[C@]2(C)Cn3c4ccoc4cc3C(=O)N2CCC[N@@H+]2CCCC[C@@H]2C)CC1 ZINC000021811104 520951213 /nfs/dbraw/zinc/95/12/13/520951213.db2.gz IFKGYTUXZYXLRX-SVNFYYFLSA-N 1 0 468.642 4.408 50 0 JIAARO CCOC(=O)N1CCN(c2nc3cc(OC)c(OC)cc3cc2C[NH2+]CCc2ccccc2F)CC1 ZINC000012199306 520962044 /nfs/dbraw/zinc/96/20/44/520962044.db2.gz ATPNIIQSMQZURY-UHFFFAOYSA-N 1 0 496.583 4.002 50 0 JIAARO CCOC(=O)c1ccc(NC(=S)NCCC[NH+]2CCN(c3cc(Cl)ccc3C)CC2)cc1 ZINC000004791842 521516626 /nfs/dbraw/zinc/51/66/26/521516626.db2.gz RNWBKPTYFKAYKY-UHFFFAOYSA-N 1 0 475.058 4.324 50 0 JIAARO CCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CC[NH+](Cc1ccc(Oc3ncccn3)cc1)CC2 ZINC000014742112 521524591 /nfs/dbraw/zinc/52/45/91/521524591.db2.gz KIGMALFFLWNKFL-UHFFFAOYSA-N 1 0 497.599 4.055 50 0 JIAARO CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CC[NH+](Cc1c(F)cccc1Cl)CC2 ZINC000014745416 521525262 /nfs/dbraw/zinc/52/52/62/521525262.db2.gz FFSZZCBRYVAJII-UHFFFAOYSA-N 1 0 458.965 4.126 50 0 JIAARO CCCN(CC(=O)N1CC[NH+](Cc2cccc3ccccc32)CC1)Cc1nnc(-c2ccco2)o1 ZINC000023957311 521533710 /nfs/dbraw/zinc/53/37/10/521533710.db2.gz NSEMEXJMWKYKQY-UHFFFAOYSA-N 1 0 473.577 4.039 50 0 JIAARO CCCn1c(=O)c(-c2ccc(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)cc2)nc2cccnc21 ZINC000033170462 521615866 /nfs/dbraw/zinc/61/58/66/521615866.db2.gz FGYKCKMTLXSFSD-UHFFFAOYSA-N 1 0 481.600 4.263 50 0 JIAARO CC[N@@H+]1CCC[C@@H]1CNS(=O)(=O)c1c2oc(C(=O)N3CCCCCC3)c(C)c2cc(C)c1C ZINC000065010988 521640842 /nfs/dbraw/zinc/64/08/42/521640842.db2.gz GQZFNIGMPPPPPU-HXUWFJFHSA-N 1 0 475.655 4.137 50 0 JIAARO CCC[NH+](CCC)CCCNC(=O)Cn1ncc2c3ccccc3n(Cc3ccc(F)cc3)c2c1=O ZINC000008610714 521646310 /nfs/dbraw/zinc/64/63/10/521646310.db2.gz YTNDSWQFZUAUAF-UHFFFAOYSA-N 1 0 491.611 4.167 50 0 JIAARO CC[NH+]1CCN(CCNC(=O)c2ccccc2Sc2nccnc2Oc2ccc(C)cc2)CC1 ZINC000033289223 521683438 /nfs/dbraw/zinc/68/34/38/521683438.db2.gz XJQODLKYBAMIPI-UHFFFAOYSA-N 1 0 477.634 4.096 50 0 JIAARO CC[NH+]1CCN(Cc2ccc(NC(=O)c3c(C)nn(-c4ccccc4)c3-n3cccc3)cc2)CC1 ZINC000020416002 521687634 /nfs/dbraw/zinc/68/76/34/521687634.db2.gz OJVHRJLEYSSNPR-UHFFFAOYSA-N 1 0 468.605 4.361 50 0 JIAARO CC[C@@H](C(=O)NCCC[N@H+]1C[C@H](C)C[C@H](C)C1)n1c(C)c2cnn(-c3ccccc3)c(=O)c2c1C ZINC000020416976 521838204 /nfs/dbraw/zinc/83/82/04/521838204.db2.gz LIIPXLIZLLQWME-DFIYOIEZSA-N 1 0 477.653 4.239 50 0 JIAARO CC[C@@H](C(=O)NCCC[NH+]1CCN(CCCNC(=O)[C@@H](CC)c2ccccc2)CC1)c1ccccc1 ZINC000022751111 521838293 /nfs/dbraw/zinc/83/82/93/521838293.db2.gz MUXHSGCCCVGNQG-HNRBIFIRSA-N 1 0 492.708 4.004 50 0 JIAARO COc1cc(Br)c(C([NH3+])c2cc(OC)c(OC)cc2Br)cc1OC ZINC000019737087 522021874 /nfs/dbraw/zinc/02/18/74/522021874.db2.gz XYLNJKPEENVWCE-UHFFFAOYSA-N 1 0 461.150 4.294 50 0 JIAARO COC(=O)c1ccc2c(c1)nc(N1CC[NH+](C3CCCCC3)CC1)n(-c1ccc(C)c(F)c1)c2=O ZINC000049006451 522185065 /nfs/dbraw/zinc/18/50/65/522185065.db2.gz UMPQGXADXNUDAQ-UHFFFAOYSA-N 1 0 478.568 4.075 50 0 JIAARO COCC(=O)N(C)[C@H](Cc1ccc(F)cc1)C1CC[NH+](Cc2ccc(OC)c(OC)c2Cl)CC1 ZINC000012206325 522730075 /nfs/dbraw/zinc/73/00/75/522730075.db2.gz BSMOYWRWAYSURY-JOCHJYFZSA-N 1 0 493.019 4.424 50 0 JIAARO C[N@H+](CCCN1C(=O)c2cc3occc3n2C[C@]1(C)C(=O)NC1CCCCC1)Cc1ccccc1 ZINC000021810694 522746534 /nfs/dbraw/zinc/74/65/34/522746534.db2.gz YHZKPVCKVLAQME-MUUNZHRXSA-N 1 0 476.621 4.420 50 0 JIAARO COC(=O)CC[C@H]1CN(Cc2cccc(Cl)c2)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1 ZINC000014997820 523122002 /nfs/dbraw/zinc/12/20/02/523122002.db2.gz BCWUIJQQPBYEEE-XUZZJYLKSA-N 1 0 474.020 4.445 50 0 JIAARO CC[C@H]1C[N@H+](CCC(=O)NCc2csc(-c3ccccc3)n2)Cc2cc(OC)ccc2O1 ZINC000014961935 523277464 /nfs/dbraw/zinc/27/74/64/523277464.db2.gz XKLZFNYNIZFAGB-NRFANRHFSA-N 1 0 451.592 4.498 50 0 JIAARO COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CC[NH+]([C@@H](C)CCc1ccccc1)CC2 ZINC000014740401 523289068 /nfs/dbraw/zinc/28/90/68/523289068.db2.gz ZQGHPVIWCQMSQL-QHCPKHFHSA-N 1 0 493.648 4.352 50 0 JIAARO COc1ccc(C2=NO[C@H](C[N@@H+](Cc3cccc(Cl)c3)C[C@H](O)COCC(C)C)C2)cc1 ZINC000036146219 523881362 /nfs/dbraw/zinc/88/13/62/523881362.db2.gz PIDGJQBVZXRASR-UPVQGACJSA-N 1 0 461.002 4.377 50 0 JIAARO COc1ccc(COC[C@H](O)C[NH+]2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000016044163 524116307 /nfs/dbraw/zinc/11/63/07/524116307.db2.gz HINWCKNQJIZZKP-HHHXNRCGSA-N 1 0 461.602 4.221 50 0 JIAARO Cc1cccc(C(=O)Nc2ccc3c(c2)nc(CN2CC[NH+](Cc4ccccc4)CC2)n3C)c1 ZINC000022804525 524218100 /nfs/dbraw/zinc/21/81/00/524218100.db2.gz PCQOTMIMXJOEDK-UHFFFAOYSA-N 1 0 453.590 4.452 50 0 JIAARO Cc1ccc(C[NH+]2CCC3(CC2)C(=O)N(Cc2cccnc2)C(=O)N3CCc2ccccc2)s1 ZINC000014732623 524442202 /nfs/dbraw/zinc/44/22/02/524442202.db2.gz RUIWEMWHMNPMCL-UHFFFAOYSA-N 1 0 474.630 4.493 50 0 JIAARO C[C@H](CNC(=O)c1ccccn1)Oc1cccc(C[NH+]2CCN(c3cccc(Cl)c3)CC2)c1 ZINC000014996552 524468776 /nfs/dbraw/zinc/46/87/76/524468776.db2.gz FJYMSLHHOUUHFA-HXUWFJFHSA-N 1 0 464.997 4.255 50 0 JIAARO COc1ccccc1Cn1c(C)cc(=O)c(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)c1C1CC1 ZINC000014951905 524518503 /nfs/dbraw/zinc/51/85/03/524518503.db2.gz QFZOPWUWAABRPN-UHFFFAOYSA-N 1 0 485.628 4.485 50 0 JIAARO COc1ccc(NC(=O)[C@@H]2C[C@@H](CC(C)C)[NH2+][C@@]23C(=O)Nc2ccc(Br)cc23)cc1 ZINC000015972658 524599531 /nfs/dbraw/zinc/59/95/31/524599531.db2.gz CYFYLSKKHIEEQC-BVZALQNUSA-N 1 0 472.383 4.268 50 0 JIAARO Cc1cccc(NS(=O)(=O)c2ccc(C(=O)NC[C@H](c3cccs3)[NH+](C)C)cc2)c1C ZINC000021763064 524693565 /nfs/dbraw/zinc/69/35/65/524693565.db2.gz LTPQAAKBSMOPNA-OAQYLSRUSA-N 1 0 457.621 4.198 50 0 JIAARO C[C@@H]1CCc2c(sc3[nH]c(CSc4nc5ccccc5c(=O)n4CCC[NH+](C)C)nc(=O)c23)C1 ZINC000002641615 524725515 /nfs/dbraw/zinc/72/55/15/524725515.db2.gz IQCZBFBQUOJMDO-OAHLLOKOSA-N 1 0 495.674 4.063 50 0 JIAARO Cc1ccccc1OCc1nnc(C(=O)Nc2ccc(C(=O)NCC[N@H+]3CCCC[C@H]3C)cc2)s1 ZINC000033031713 525317739 /nfs/dbraw/zinc/31/77/39/525317739.db2.gz NBSJQEVFZGJGQZ-LJQANCHMSA-N 1 0 493.633 4.282 50 0 JIAARO Cc1c(C[N@@H+]2CCCN(c3nc(C)c4cc(C)c(C)cc4n3)CC2)c(=O)n(-c2ccccc2)n1C ZINC000014975782 525706291 /nfs/dbraw/zinc/70/62/91/525706291.db2.gz NZQDPIJDYJARDT-UHFFFAOYSA-N 1 0 470.621 4.065 50 0 JIAARO Cc1c2cc(C)c(C)c(S(=O)(=O)NCC[NH+]3CCCCCC3)c2oc1C(=O)N1CCCCC1 ZINC000065010730 525941803 /nfs/dbraw/zinc/94/18/03/525941803.db2.gz MVMMAOCMIZZBAC-UHFFFAOYSA-N 1 0 475.655 4.138 50 0 JIAARO Cc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1CCCC(=O)N1CC[NH+](C2CCCCC2)CC1 ZINC000020416988 525991746 /nfs/dbraw/zinc/99/17/46/525991746.db2.gz JWNIULUPCKTGGQ-UHFFFAOYSA-N 1 0 475.637 4.061 50 0 JIAARO Cc1ccc(C(=O)NCc2c(C)ncc3c2CCN(C(=O)c2ccc(-n4ccnc4)cc2)C3)s1 ZINC000012242540 526182978 /nfs/dbraw/zinc/18/29/78/526182978.db2.gz WQIHHCQENWSVEO-UHFFFAOYSA-N 1 0 471.586 4.074 50 0 JIAARO c1cc(C[NH+]2CCC(c3nnc(SCCN4CCOCC4)n3Cc3ccccc3)CC2)cs1 ZINC000014879418 526423369 /nfs/dbraw/zinc/42/33/69/526423369.db2.gz FYJFJZSROWTEDU-UHFFFAOYSA-N 1 0 483.707 4.192 50 0 JIAARO O=C(NC[C@@H]1CCCO1)c1cc2cc(C3(O)CC[NH+](Cc4ccc(Cl)cc4)CC3)ccc2o1 ZINC000012452756 526519907 /nfs/dbraw/zinc/51/99/07/526519907.db2.gz LDYULSZZLBIYPJ-QFIPXVFZSA-N 1 0 468.981 4.479 50 0 JIAARO O=C(c1ccc(N2CCC([NH2+]CCc3nc(-c4ccccc4)cs3)CC2)cc1)N1CCOCC1 ZINC000012455141 526698271 /nfs/dbraw/zinc/69/82/71/526698271.db2.gz RTGSJEFGKYMFJM-UHFFFAOYSA-N 1 0 476.646 4.084 50 0 JIAARO O=C(c1cnn(-c2nccc(-c3ccccc3F)n2)c1C1CC1)N1CCC([NH+]2CCCCC2)CC1 ZINC000012213269 526888808 /nfs/dbraw/zinc/88/88/08/526888808.db2.gz WRIPUEMVIVDPCI-UHFFFAOYSA-N 1 0 474.584 4.436 50 0 JIAARO O=C(c1cscn1)N1CCOc2ccc(C[NH+]3CCC(OCc4ccccc4)CC3)cc2C1 ZINC000014879031 526911388 /nfs/dbraw/zinc/91/13/88/526911388.db2.gz ABFFHOQXHIICHM-UHFFFAOYSA-N 1 0 463.603 4.359 50 0 JIAARO Cc1nc(SCC(=O)N2CC[NH+](C34CC5CC(CC(C5)C3)C4)CC2)[nH]c1Cc1ccc(O)cc1 ZINC000012372035 527015236 /nfs/dbraw/zinc/01/52/36/527015236.db2.gz VWCFEELCYITNCW-UHFFFAOYSA-N 1 0 480.678 4.220 50 0 JIAARO Cn1nc(C(=O)N2CCc3ccccc3C2)c2c1CC[C@H]([NH2+]Cc1ccc(OC(F)(F)F)cc1)C2 ZINC000014741109 527542957 /nfs/dbraw/zinc/54/29/57/527542957.db2.gz HGFIVSHETFSEBS-FQEVSTJZSA-N 1 0 484.522 4.164 50 0 JIAARO Cn1ncc2c3ccccc3n(CCCC(=O)NCCC[NH+]3CCC(Cc4ccccc4)CC3)c2c1=O ZINC000035397014 527590411 /nfs/dbraw/zinc/59/04/11/527590411.db2.gz WLPDNBGWWLLPOH-UHFFFAOYSA-N 1 0 499.659 4.129 50 0 JIAARO O=C(NCCC[NH+]1CCN(c2cccc(Cl)c2)CC1)c1nnc(Cc2ccc(F)cc2Cl)o1 ZINC000008594191 527668046 /nfs/dbraw/zinc/66/80/46/527668046.db2.gz MLFCDDDXKNPCCY-UHFFFAOYSA-N 1 0 492.382 4.048 50 0 JIAARO CO[C@@]12CC[C@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@@H+]1CC1CC1)[C@H]2O5 ZINC000002004721 554008762 /nfs/dbraw/zinc/00/87/62/554008762.db2.gz RMRJXGBAOAMLHD-DKESKJCNSA-N 1 0 467.650 4.414 50 0 in-vitro JIAARO C[NH+](C)[C@H](CNC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)c1ccccc1 ZINC000002657256 554272305 /nfs/dbraw/zinc/27/23/05/554272305.db2.gz INAXWDLWLIDELO-HSZRJFAPSA-N 1 0 476.577 4.036 50 0 JIAARO O=C(c1cnn2c1nc(-c1cccc3ccccc31)cc2C(F)(F)F)N1CC[N@@H+]2CCC[C@H]2C1 ZINC000002777763 554340379 /nfs/dbraw/zinc/34/03/79/554340379.db2.gz MDMPKJPKACCAGT-KRWDZBQOSA-N 1 0 465.479 4.489 50 0 JIAARO CC[NH+](CC)CCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2[C@@H]1c1cccc(OC)c1 ZINC000002890372 554409109 /nfs/dbraw/zinc/40/91/09/554409109.db2.gz YOELAPDOLJYUBV-NRFANRHFSA-N 1 0 485.378 4.451 50 0 JIAARO O=C(c1nn2c(nc(-c3ccccc3)cc2C(F)(F)F)c1Br)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000008444801 554594417 /nfs/dbraw/zinc/59/44/17/554594417.db2.gz OIHDSMHPHPZZFH-CQSZACIVSA-N 1 0 494.315 4.098 50 0 JIAARO CC[NH+](CC)C[C@H](C)CNC(=O)c1oc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2c1C ZINC000008811247 554692438 /nfs/dbraw/zinc/69/24/38/554692438.db2.gz STQPTLMHRFTBFQ-GBESFXJTSA-N 1 0 477.671 4.116 50 0 JIAARO Cc1c(O)ccc2c(C)c(CC(=O)N3CCCC4=C[C@H]5C[C@H](C[N@@H+]6CCCC[C@H]56)[C@@H]43)c(=O)oc12 ZINC000008879804 554775403 /nfs/dbraw/zinc/77/54/03/554775403.db2.gz JSTREGLAPOVMCR-XOKJFZFGSA-N 1 0 462.590 4.080 50 0 biogenic JIAARO Cc1ccccc1Cn1c2cnccc2nc1SCc1ccc(C(=O)NCC[NH+](C)C)cc1 ZINC000008913431 554805679 /nfs/dbraw/zinc/80/56/79/554805679.db2.gz NQFWVNVBSSIGFE-UHFFFAOYSA-N 1 0 459.619 4.372 50 0 JIAARO CCOc1cc([C@H]2Nc3sc4c(c3C(=O)N2)CC[N@@H+](CC)C4)cc(Br)c1O ZINC000008928001 554825646 /nfs/dbraw/zinc/82/56/46/554825646.db2.gz ZDTBBIMTJUUQLL-QGZVFWFLSA-N 1 0 452.374 4.422 50 0 JIAARO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O ZINC000008933076 554826624 /nfs/dbraw/zinc/82/66/24/554826624.db2.gz MMSUPAUXFUREDL-QHCPKHFHSA-N 1 0 485.632 4.170 50 0 JIAARO Cc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1CCCC(=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000008965359 554839745 /nfs/dbraw/zinc/83/97/45/554839745.db2.gz HEAOQBYAKXCOCB-UHFFFAOYSA-N 1 0 497.643 4.365 50 0 JIAARO Cc1cc(=O)oc2c3c(cc(OCC(=O)NC4CC[NH+](Cc5ccccc5)CC4)c12)OC(C)(C)CC3 ZINC000008971211 554843984 /nfs/dbraw/zinc/84/39/84/554843984.db2.gz ZXYDZMCYGIOPHW-UHFFFAOYSA-N 1 0 490.600 4.365 50 0 biogenic JIAARO CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2N2CC[NH+](C)CC2)c1 ZINC000009057902 554877193 /nfs/dbraw/zinc/87/71/93/554877193.db2.gz HCVKXBXAHBISKH-UHFFFAOYSA-N 1 0 499.036 4.169 50 0 JIAARO CC1=C(C(=O)Nc2ccc(C(=O)NCC3CC[NH+](Cc4ccccc4F)CC3)cc2)SCCO1 ZINC000009115349 554902156 /nfs/dbraw/zinc/90/21/56/554902156.db2.gz PCWTXWTXMHOFIK-UHFFFAOYSA-N 1 0 483.609 4.401 50 0 JIAARO C[NH+](C)CCNC(=O)c1ccc(Cn2c(SCc3ccccc3F)nc3cccnc32)cc1 ZINC000009151312 554938147 /nfs/dbraw/zinc/93/81/47/554938147.db2.gz NPWZEKPTCDDTJD-UHFFFAOYSA-N 1 0 463.582 4.202 50 0 JIAARO Cc1ccc(-n2ncc(C(=O)N3CCN(c4ccc(C)cc4C)CC3)c2C2CC[NH2+]CC2)cc1 ZINC000009227199 555000068 /nfs/dbraw/zinc/00/00/68/555000068.db2.gz UDICFMVALKXNBP-UHFFFAOYSA-N 1 0 457.622 4.227 50 0 JIAARO CC[C@@H](C)[N@H+](CCNC(=O)[C@@H](CC)n1c2ccccc2c2nc(=O)cc(C)n21)C1CCCCC1 ZINC000009251488 555025416 /nfs/dbraw/zinc/02/54/16/555025416.db2.gz UUWVEWGVCGHKCK-AUSIDOKSSA-N 1 0 465.642 4.458 50 0 JIAARO O=C(NCc1ccc(F)cc1)C1CC[NH+](Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1 ZINC000009251632 555025984 /nfs/dbraw/zinc/02/59/84/555025984.db2.gz CWFGNHHKIJFGTI-UHFFFAOYSA-N 1 0 457.553 4.331 50 0 JIAARO CCN(C(=O)CSc1nc2ccsc2c(=O)n1CCC[NH+]1CCCCC1)c1ccccc1 ZINC000009274377 555046896 /nfs/dbraw/zinc/04/68/96/555046896.db2.gz FOPNNOGUNFHFKK-UHFFFAOYSA-N 1 0 470.664 4.479 50 0 JIAARO Cc1nn([C@H](C)C(=O)NC2CC[NH+](Cc3ccccc3)CC2)c(=O)c2c3ccccc3sc21 ZINC000009288907 555062834 /nfs/dbraw/zinc/06/28/34/555062834.db2.gz JJFHQUVZGVNICY-GOSISDBHSA-N 1 0 460.603 4.261 50 0 JIAARO O=C(CCCn1sc2ccccc2c1=O)NCCC[NH+]1CCC(Cc2ccccc2)CC1 ZINC000009289857 555064401 /nfs/dbraw/zinc/06/44/01/555064401.db2.gz OIGYBQMRBRDXHA-UHFFFAOYSA-N 1 0 451.636 4.304 50 0 JIAARO CC[NH+](CC)CCOC(=O)c1ccc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1 ZINC000009361389 555123870 /nfs/dbraw/zinc/12/38/70/555123870.db2.gz QRAIMWLLBQPELZ-UHFFFAOYSA-N 1 0 457.640 4.215 50 0 JIAARO CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CC[NH+]1CCN(c2cccc(C)c2C)CC1 ZINC000009432088 555201035 /nfs/dbraw/zinc/20/10/35/555201035.db2.gz PLSXJBKFJYHEJW-UHFFFAOYSA-N 1 0 478.593 4.121 50 0 JIAARO CCC[NH+](CCC)CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(CCOC)[C@H]1c1cccs1 ZINC000009432654 555202043 /nfs/dbraw/zinc/20/20/43/555202043.db2.gz OSBICLOUQWDZEI-RPWUZVMVSA-N 1 0 471.667 4.304 50 0 JIAARO COc1ccc([C@H](CNC(=O)Cn2c3ccccc3nc2-c2cscn2)[NH+]2CCCC2)cc1 ZINC000009467288 555244036 /nfs/dbraw/zinc/24/40/36/555244036.db2.gz UQYIMKHCACZOGE-QHCPKHFHSA-N 1 0 461.591 4.122 50 0 JIAARO Cc1nnc2c(N3CC[NH+](C4CCCCC4)CC3)nc3ccc(C(=O)c4ccccc4)cc3n12 ZINC000009561370 555359415 /nfs/dbraw/zinc/35/94/15/555359415.db2.gz GBMJADSBECEXCU-UHFFFAOYSA-N 1 0 454.578 4.272 50 0 JIAARO Cc1ccc(-c2csc3ncn(CC(=O)NCc4ccc(C[NH+]5CCCC5)cc4)c(=O)c23)cc1 ZINC000013163442 555361360 /nfs/dbraw/zinc/36/13/60/555361360.db2.gz CTSZPJQJLSQAKN-UHFFFAOYSA-N 1 0 472.614 4.346 50 0 JIAARO O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)NCc1ccc(C[NH+]2CCCC2)cc1 ZINC000009666779 555380139 /nfs/dbraw/zinc/38/01/39/555380139.db2.gz DNKXFGUFSQCOMV-UHFFFAOYSA-N 1 0 476.577 4.176 50 0 JIAARO Cc1ccc(Cl)cc1N1CC[NH+](CCCNC(=O)c2nn(C)c3c2CCc2sccc2-3)CC1 ZINC000009687627 555415249 /nfs/dbraw/zinc/41/52/49/555415249.db2.gz KGXFBPHACLQIQB-UHFFFAOYSA-N 1 0 484.069 4.151 50 0 JIAARO CC[NH+](CC)CCCNC(=O)CCC(=O)Nc1ccc2nc(N3CCCCC3)cc(C)c2c1 ZINC000009597989 555415302 /nfs/dbraw/zinc/41/53/02/555415302.db2.gz WFPZRGKZAAQSEW-UHFFFAOYSA-N 1 0 453.631 4.100 50 0 JIAARO Cc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NC[C@@H](c3ccccc3)[NH+](C)C)c2)cc1 ZINC000009715578 555447981 /nfs/dbraw/zinc/44/79/81/555447981.db2.gz RPXXCWIXEDKDHH-DEOSSOPVSA-N 1 0 451.592 4.137 50 0 JIAARO Cc1ccc(OC[C@H](O)C[NH+]2CCC(CN3C(=O)c4cccc5cccc(c54)C3=O)CC2)c(C)c1 ZINC000009781777 555502062 /nfs/dbraw/zinc/50/20/62/555502062.db2.gz SQOFOAUCCPBVQO-HSZRJFAPSA-N 1 0 472.585 4.205 50 0 JIAARO O=C(Cc1cccc(F)c1)NCc1nnc2n1CC[N@@H+](Cc1ccc(-c3cccc(Cl)c3)o1)CC2 ZINC000019838122 555507738 /nfs/dbraw/zinc/50/77/38/555507738.db2.gz MAWVZWQZCZNJDP-UHFFFAOYSA-N 1 0 493.970 4.248 50 0 JIAARO Cc1ccc2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@@H](O)C[NH+]1CCN(CCO)CC1 ZINC000019908818 555536827 /nfs/dbraw/zinc/53/68/27/555536827.db2.gz WRHDRDKHVCODEV-SANMLTNESA-N 1 0 469.629 4.255 50 0 JIAARO CC[NH+]1CCN(c2cc(C)c3cc(NC(=O)CCC(=O)Nc4ccccc4OC)ccc3n2)CC1 ZINC000020104697 555637130 /nfs/dbraw/zinc/63/71/30/555637130.db2.gz IROBBPMHXSSWTR-UHFFFAOYSA-N 1 0 475.593 4.051 50 0 JIAARO COc1ccc(Cl)cc1NC(=S)N(CCCN1CC[NH+](C)CC1)Cc1cccs1 ZINC000020107764 555641801 /nfs/dbraw/zinc/64/18/01/555641801.db2.gz DSSOXOKMEOMBTQ-UHFFFAOYSA-N 1 0 453.077 4.247 50 0 JIAARO CC(C)c1ccc(C(=O)NCCCN2CC[NH+](CCCNC(=O)c3ccc(C(C)C)cc3)CC2)cc1 ZINC000020149435 555665104 /nfs/dbraw/zinc/66/51/04/555665104.db2.gz GVZFKHPHBATYJJ-UHFFFAOYSA-N 1 0 492.708 4.491 50 0 JIAARO C[C@@H](c1ccco1)N(C)C(=O)COc1ccc(-c2ccc(F)cc2)cc1CN1CC[NH+](C)CC1 ZINC000020167388 555677676 /nfs/dbraw/zinc/67/76/76/555677676.db2.gz GLGLIVCRFBHELS-FQEVSTJZSA-N 1 0 465.569 4.432 50 0 JIAARO CC[NH+](CC)CCCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000011614729 555791243 /nfs/dbraw/zinc/79/12/43/555791243.db2.gz QBTUUDXTRRNKIB-DEOSSOPVSA-N 1 0 464.562 4.396 50 0 JIAARO CC[NH+](CC)CCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000011614765 555791586 /nfs/dbraw/zinc/79/15/86/555791586.db2.gz FPTRJOCEYPPLOP-QHCPKHFHSA-N 1 0 450.535 4.006 50 0 JIAARO CC(=O)N1CCC(N(CCC[NH+]2CCC(C)CC2)C(=O)NC23CC4CC(CC(C4)C2)C3)CC1 ZINC000020532309 555801678 /nfs/dbraw/zinc/80/16/78/555801678.db2.gz SFUHHJYQRSMTGP-UHFFFAOYSA-N 1 0 458.691 4.100 50 0 JIAARO CN(Cc1ccccc1)C(=O)c1nn(C)c2c1C[C@@H]([NH2+]Cc1nc(-c3ccccc3)cs1)CC2 ZINC000014533537 555821586 /nfs/dbraw/zinc/82/15/86/555821586.db2.gz QNEYSMTUJNRBGM-NRFANRHFSA-N 1 0 471.630 4.463 50 0 JIAARO CSC[C@@H](C)[NH+]1CCC2(CC1)C(=O)N(Cc1ccccc1)C(=O)N2CCc1ccccc1 ZINC000014538419 555827884 /nfs/dbraw/zinc/82/78/84/555827884.db2.gz PBNQBNVSSFYHNC-OAQYLSRUSA-N 1 0 451.636 4.280 50 0 JIAARO C[NH+](C)Cc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)NC[C@H]1COc2ccccc2O1 ZINC000011816204 555830771 /nfs/dbraw/zinc/83/07/71/555830771.db2.gz DPNHSFIUFTVHBI-FQEVSTJZSA-N 1 0 489.597 4.360 50 0 JIAARO COc1cc(C)c(C[N@@H+]2CCC[C@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)cc1C ZINC000011838834 555832119 /nfs/dbraw/zinc/83/21/19/555832119.db2.gz NTHZFBFGZUSJAG-HSZRJFAPSA-N 1 0 450.627 4.048 50 0 JIAARO COC(=O)c1ccc(C[NH2+]C2CCN(c3ccc(C(=O)N4CCc5ccccc5C4)cc3)CC2)cc1 ZINC000011839554 555832568 /nfs/dbraw/zinc/83/25/68/555832568.db2.gz SRFIBKASJDVTJP-UHFFFAOYSA-N 1 0 483.612 4.430 50 0 JIAARO CCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CC[NH+](Cc1c[nH]nc1-c1ccc(F)cc1)CC2 ZINC000014542188 555832989 /nfs/dbraw/zinc/83/29/89/555832989.db2.gz RLIZHIJCKUQPEA-UHFFFAOYSA-N 1 0 491.567 4.043 50 0 JIAARO COCc1ccc(C[NH+]2CCC([C@]3(Cc4ccccc4Cl)NC(=O)N(CC4CC4)C3=O)CC2)o1 ZINC000015001774 555846930 /nfs/dbraw/zinc/84/69/30/555846930.db2.gz OGCRZRTVLLLSMP-SANMLTNESA-N 1 0 486.012 4.235 50 0 JIAARO CCN(CC[NH+](CC)CC)C(=O)c1cnn(-c2ncc(C)c(-c3cccs3)n2)c1C1CC1 ZINC000015066761 555867097 /nfs/dbraw/zinc/86/70/97/555867097.db2.gz YSZXXSFMIIDQEO-UHFFFAOYSA-N 1 0 452.628 4.381 50 0 JIAARO CC[NH+](CC)CCN(C)C(=O)c1cnn(-c2nccc(-c3ccccc3OC)n2)c1-c1ccco1 ZINC000011970743 555873616 /nfs/dbraw/zinc/87/36/16/555873616.db2.gz HSOBNZPEDRFKSR-UHFFFAOYSA-N 1 0 474.565 4.012 50 0 JIAARO COc1cccc(C[C@@H](C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)[N@H+](C)Cc2ccccn2)c1 ZINC000011981117 555876543 /nfs/dbraw/zinc/87/65/43/555876543.db2.gz GQARTBAGNUITFQ-SANMLTNESA-N 1 0 487.600 4.414 50 0 JIAARO CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)NCc2ccc(C[NH+](C)C)cc2)ccc1Cl ZINC000015140348 555880408 /nfs/dbraw/zinc/88/04/08/555880408.db2.gz OLRVJPBLISUTDY-UHFFFAOYSA-N 1 0 472.010 4.157 50 0 JIAARO CO[C@H]1[C@H](NC(=O)c2ccsc2)c2ccccc2C12CC[NH+](Cc1cccc(OCCO)c1)CC2 ZINC000012001352 555882430 /nfs/dbraw/zinc/88/24/30/555882430.db2.gz ROPNCKYQCIERFP-FTJBHMTQSA-N 1 0 492.641 4.153 50 0 JIAARO CC[C@@]1(C2CC[NH+](C/C(C)=C/c3ccco3)CC2)NC(=O)N(CCc2scnc2C)C1=O ZINC000012037336 555890423 /nfs/dbraw/zinc/89/04/23/555890423.db2.gz RYQWYQIZGVEPSX-DTKKNGCVSA-N 1 0 456.612 4.103 50 0 JIAARO COc1ccc(S[C@@H]2C[C@@H](C(=O)N(C)Cc3nonc3C)[N@H+](Cc3cc(C)ccc3C)C2)cc1 ZINC000012041764 555894376 /nfs/dbraw/zinc/89/43/76/555894376.db2.gz VFICUAGEXNPMKX-NOZRDPDXSA-N 1 0 480.634 4.397 50 0 JIAARO CC(C)C[C@@H]1[NH2+][C@@]2(c3ccccc3N(Cc3ccc(F)cc3)C2=O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000015320450 555897854 /nfs/dbraw/zinc/89/78/54/555897854.db2.gz JEXSZTVPKBXZFV-UJOCQTKCSA-N 1 0 497.570 4.392 50 0 JIAARO O=C(c1cc(C(c2ccccc2)c2ccccc2)no1)N1CCC([N@@H+]2CCC[C@H](CO)C2)CC1 ZINC000012054308 555897912 /nfs/dbraw/zinc/89/79/12/555897912.db2.gz MQWAABLTBTVDSX-NRFANRHFSA-N 1 0 459.590 4.164 50 0 JIAARO CCC(=O)N[C@H](c1nnc2n1CC[N@@H+](Cc1ccc(N(C)c3ccccc3)cc1)CC2)C(C)C ZINC000012132855 555912295 /nfs/dbraw/zinc/91/22/95/555912295.db2.gz RADLQFIFSDMRQZ-SANMLTNESA-N 1 0 460.626 4.328 50 0 JIAARO CC[NH+](CC)CCN(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1nc2cc(C)cc(C)c2s1 ZINC000012140900 555920150 /nfs/dbraw/zinc/92/01/50/555920150.db2.gz ZIOVHVUVXTUTOQ-UHFFFAOYSA-N 1 0 488.679 4.152 50 0 JIAARO C[NH+](C)Cc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)N[C@@H]1CCOC(C)(C)C1 ZINC000012150819 555923134 /nfs/dbraw/zinc/92/31/34/555923134.db2.gz NATZHKVRPFWGDI-LJQANCHMSA-N 1 0 453.608 4.478 50 0 JIAARO COc1ccccc1CC[NH2+]C1CCN(c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)CC1 ZINC000012184311 555936027 /nfs/dbraw/zinc/93/60/27/555936027.db2.gz BPTLNFVCQGUULZ-UHFFFAOYSA-N 1 0 487.600 4.155 50 0 JIAARO C[C@@]1(C(=O)NC2CCCCC2)Cn2c(cc3ccccc32)C(=O)N1CC[NH+]1CCCCCC1 ZINC000015676939 555940626 /nfs/dbraw/zinc/94/06/26/555940626.db2.gz SPSOJYLTBABUHB-MHZLTWQESA-N 1 0 450.627 4.181 50 0 JIAARO CCn1c(CN2CC[NH+](CC)CC2)nc2cc(NC(=O)c3cccc(Br)c3)ccc21 ZINC000022936187 555988751 /nfs/dbraw/zinc/98/87/51/555988751.db2.gz SYJUGJLSYJRKQF-UHFFFAOYSA-N 1 0 470.415 4.209 50 0 JIAARO COc1ccc2c(c1)CCc1c-2n[nH]c1C(=O)NCCC[NH+]1CCC(Cc2ccccc2)CC1 ZINC000015772899 555991916 /nfs/dbraw/zinc/99/19/16/555991916.db2.gz RHISPGDUSZQVEJ-UHFFFAOYSA-N 1 0 458.606 4.259 50 0 JIAARO COc1cccc([C@H](CNC(=O)c2ccc(NS(=O)(=O)c3cc(C)ccc3C)cc2)[NH+](C)C)c1 ZINC000012521204 555992762 /nfs/dbraw/zinc/99/27/62/555992762.db2.gz YUMZCYFOFRBJNY-DEOSSOPVSA-N 1 0 481.618 4.146 50 0 JIAARO Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC[C@H](c3ccco3)[NH+]3CCCC3)c2)cc1F ZINC000012541811 556016467 /nfs/dbraw/zinc/01/64/67/556016467.db2.gz CYMLHOVMFMXPAF-JOCHJYFZSA-N 1 0 471.554 4.095 50 0 JIAARO COc1ccc2cc(C(=O)N3CCC([C@H](C)C(=O)NCCC[N@@H+]4CCCC[C@@H]4C)CC3)[nH]c2c1 ZINC000015868675 556046069 /nfs/dbraw/zinc/04/60/69/556046069.db2.gz MTMURUGASJLJGV-PMACEKPBSA-N 1 0 468.642 4.046 50 0 JIAARO C[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)[N@@H+]1CCC[C@@H](c2nc3ccccc3s2)C1 ZINC000012591567 556087600 /nfs/dbraw/zinc/08/76/00/556087600.db2.gz SCTFLBFPFHWYDX-RBUKOAKNSA-N 1 0 450.608 4.340 50 0 JIAARO C[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)[N@@H+]1CCC[C@@H](c2nc3ccccc3s2)C1 ZINC000012591560 556087614 /nfs/dbraw/zinc/08/76/14/556087614.db2.gz SCTFLBFPFHWYDX-RTBURBONSA-N 1 0 450.608 4.340 50 0 JIAARO COc1ccc([C@@H](C[NH2+]Cc2cn(-c3ccccc3)nc2-c2cccnc2)N2CCOCC2)cc1 ZINC000024981527 556168410 /nfs/dbraw/zinc/16/84/10/556168410.db2.gz RZBCCPQBVYBJIF-HHHXNRCGSA-N 1 0 469.589 4.106 50 0 JIAARO CC[C@H](NC(=O)C[N@@H+]1CCC[C@@H](C(=O)Nc2ccccc2)C1)c1ccc(Br)cc1 ZINC000025061967 556177377 /nfs/dbraw/zinc/17/73/77/556177377.db2.gz LUEWFYDJRLPDKW-NQIIRXRSSA-N 1 0 458.400 4.367 50 0 JIAARO COc1ccc(C[N@@H+]2CCCN(C(=O)c3ccc(OCc4csc(C)n4)cc3)CC2)cc1 ZINC000025082042 556178663 /nfs/dbraw/zinc/17/86/63/556178663.db2.gz CMGFPMFXUZDQJE-UHFFFAOYSA-N 1 0 451.592 4.387 50 0 JIAARO COc1ccc(-c2cnc3ncnn3c2N2CC[NH+](Cc3c(C)cc(C)cc3C)CC2)cc1OC ZINC000025149317 556189385 /nfs/dbraw/zinc/18/93/85/556189385.db2.gz FYQNPMGWETYTRM-UHFFFAOYSA-N 1 0 472.593 4.056 50 0 JIAARO C[NH+](C)[C@H](CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1)c1cccs1 ZINC000025777970 556233510 /nfs/dbraw/zinc/23/35/10/556233510.db2.gz PGNHFUJKIZRTBM-HXUWFJFHSA-N 1 0 490.050 4.186 50 0 JIAARO COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NC[C@H](c2ccccc2)[NH+]2CCCC2)cc1 ZINC000013069509 556266075 /nfs/dbraw/zinc/26/60/75/556266075.db2.gz SHDWYDYXXMHZFH-RUZDIDTESA-N 1 0 493.629 4.087 50 0 JIAARO COc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)[NH+]2CCCC2)cc1 ZINC000017911822 556271059 /nfs/dbraw/zinc/27/10/59/556271059.db2.gz XJLDMLCSFBIGPO-RUZDIDTESA-N 1 0 497.592 4.202 50 0 JIAARO CC[N@H+](CCC(=O)Nc1cc(Cl)ccc1Cl)CC(=O)Nc1ccc2c(c1)OCCO2 ZINC000028852457 556342882 /nfs/dbraw/zinc/34/28/82/556342882.db2.gz WPXSTIOBHMCPSA-UHFFFAOYSA-N 1 0 452.338 4.054 50 0 JIAARO CN1CC[NH+](CCCn2c(-c3ccc(Br)cc3)cn3c4ccccc4nc32)CC1 ZINC000019363005 556345410 /nfs/dbraw/zinc/34/54/10/556345410.db2.gz HXBVBVNVGQSFMG-UHFFFAOYSA-N 1 0 452.400 4.356 50 0 JIAARO O=C(CCCNC(=O)NC1CCCCC1)NCc1ccccc1C[NH+]1CCN(c2ccccc2)CC1 ZINC000029365248 556350944 /nfs/dbraw/zinc/35/09/44/556350944.db2.gz TWRZITAOBSRTFW-UHFFFAOYSA-N 1 0 491.680 4.037 50 0 JIAARO Cc1nc2sc3c(nc(N4CC[NH2+]CC4)n(-c4cccc(Cl)c4)c3=O)c2c2c1COC(C)(C)C2 ZINC000013135588 556366511 /nfs/dbraw/zinc/36/65/11/556366511.db2.gz VQNAXOUXFPRYLE-UHFFFAOYSA-N 1 0 496.036 4.218 50 0 JIAARO Cc1cc(C(=O)NCc2nnc3n2CC[N@@H+](Cc2cccc(-c4ccccc4C)c2)CC3)c(C)o1 ZINC000019781807 556369506 /nfs/dbraw/zinc/36/95/06/556369506.db2.gz VOSCWSGJKYYQIY-UHFFFAOYSA-N 1 0 469.589 4.452 50 0 JIAARO C[NH+]1CCC2(CC1)C[C@@H](NC(=O)[C@@H]1CCCN(C(=O)c3ccc(Cl)cc3)C1)c1ccccc1O2 ZINC000032678754 556469773 /nfs/dbraw/zinc/46/97/73/556469773.db2.gz FCTZOKMACCURIP-NFBKMPQASA-N 1 0 482.024 4.297 50 0 JIAARO CSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)NC[C@@H](C(C)C)[NH+]1CCC(C)CC1 ZINC000032914906 556538817 /nfs/dbraw/zinc/53/88/17/556538817.db2.gz UEXFBGMGOMTQMA-RTWAWAEBSA-N 1 0 454.080 4.064 50 0 JIAARO C[C@@H](C(=O)NCC[NH+]1CCC(Cc2ccccc2)CC1)n1c2ccccc2nc(C(F)(F)F)c1=O ZINC000032944874 556559041 /nfs/dbraw/zinc/55/90/41/556559041.db2.gz KPSNZUIIJRQQLB-SFHVURJKSA-N 1 0 486.538 4.047 50 0 JIAARO CCCC[N@H+](CC)CCCNC(=O)Cn1ncc2c3ccccc3n(Cc3ccc(F)cc3)c2c1=O ZINC000008610712 562947583 /nfs/dbraw/zinc/94/75/83/562947583.db2.gz CWIDANQBVKCYPI-UHFFFAOYSA-N 1 0 491.611 4.167 50 0 JIAARO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)C1CCN(C(=O)c2ccco2)CC1 ZINC000057336114 569599027 /nfs/dbraw/zinc/59/90/27/569599027.db2.gz YDHAIMJGJBZQQP-UHFFFAOYSA-N 1 0 472.589 4.093 50 0 JIAARO Cc1ccc2c(c1)[C@]1(C(=O)N2)[N@@H+]2CCC[C@H]2[C@@H](C(=O)c2ccccc2)[C@@]12c1ccccc1NC2=O ZINC000059487369 569605262 /nfs/dbraw/zinc/60/52/62/569605262.db2.gz XUAYLDPFWKXAOB-OMICENBGSA-N 1 0 463.537 4.010 50 0 biogenic JIAARO O=C(NCCC[N@@H+]1CCc2ccccc2C1)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1)O2 ZINC000032984087 569607258 /nfs/dbraw/zinc/60/72/58/569607258.db2.gz NFFCUPFVJXLCCL-ONUIUJJFSA-N 1 0 453.542 4.237 50 0 JIAARO CN(C[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1)C1CC[NH+](C)CC1 ZINC000062640172 569614035 /nfs/dbraw/zinc/61/40/35/569614035.db2.gz FAJRURZYDWZIAI-NRFANRHFSA-N 1 0 489.991 4.404 50 0 JIAARO Cc1ccc(C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(c4cccc(C)c4NC3=O)[C@@]23c2ccccc2NC3=O)cc1 ZINC000064198077 569616384 /nfs/dbraw/zinc/61/63/84/569616384.db2.gz XBZFWBUPXLINMY-XCUDZRBYSA-N 1 0 477.564 4.318 50 0 JIAARO Cc1nnc(C(=O)Nc2cccc(C(=O)NCCC[NH+]3CCC(Cc4ccccc4)CC3)c2)s1 ZINC000033022636 569619339 /nfs/dbraw/zinc/61/93/39/569619339.db2.gz DVQQBUHNYSXZOV-UHFFFAOYSA-N 1 0 477.634 4.173 50 0 JIAARO Cc1ccc(-c2noc(-c3cccc(S(=O)(=O)NCCC[NH+]4CCC(C)CC4)c3)n2)cc1 ZINC000064610948 569623001 /nfs/dbraw/zinc/62/30/01/569623001.db2.gz ASEFOUSIMSYQRJ-UHFFFAOYSA-N 1 0 454.596 4.112 50 0 JIAARO CC[NH+](CC)CCCNC(=O)CN(C)c1nn2c(nc(-c3cccc(C)c3)c2NC(C)(C)C)s1 ZINC000064703631 569624502 /nfs/dbraw/zinc/62/45/02/569624502.db2.gz IBBJICKHEFPPCQ-UHFFFAOYSA-N 1 0 485.702 4.261 50 0 JIAARO CC[NH+](CC)CCCNC(=O)CN(C)c1nn2c(nc(-c3ccc(F)cc3)c2NC(C)(C)C)s1 ZINC000064703835 569624585 /nfs/dbraw/zinc/62/45/85/569624585.db2.gz QBDQTRFLIRSJQS-UHFFFAOYSA-N 1 0 489.665 4.092 50 0 JIAARO O=C(C[NH2+][C@@H]1CCCc2ccccc21)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl ZINC000033761236 569633970 /nfs/dbraw/zinc/63/39/70/569633970.db2.gz BEJUCPJBWRZGGN-OAQYLSRUSA-N 1 0 462.015 4.120 50 0 JIAARO COCC(=O)N(c1ccc(OC)c(OC)c1)C1CC[NH+](Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000034682871 569644160 /nfs/dbraw/zinc/64/41/60/569644160.db2.gz KQFGLWMKCHBTET-UHFFFAOYSA-N 1 0 466.500 4.367 50 0 JIAARO CC[C@@H](Oc1ccc2c(c1)[C@@H](c1ccc(F)cc1)N(C(=O)C1CCCC1)CC2)C(=O)NCC[NH+](C)C ZINC000034686447 569645317 /nfs/dbraw/zinc/64/53/17/569645317.db2.gz XQNSEQJYWDSLLU-KAYWLYCHSA-N 1 0 495.639 4.325 50 0 JIAARO Cc1ccccc1[C@H]1c2ccsc2CC[N@H+]1[C@@H](C)C(=O)N1CCCN(C(=O)C(C)C)CC1 ZINC000034830385 569663928 /nfs/dbraw/zinc/66/39/28/569663928.db2.gz UDZJUEYWVZNLJR-RDPSFJRHSA-N 1 0 453.652 4.109 50 0 JIAARO Cc1nn(-c2cccc(C)c2)c2nc(N(C)CC(=O)NC3CC[NH+](Cc4ccccc4)CC3)sc12 ZINC000065294129 569670194 /nfs/dbraw/zinc/67/01/94/569670194.db2.gz QVMUOTZGWRQNPB-UHFFFAOYSA-N 1 0 488.661 4.316 50 0 JIAARO O=C(c1nnn(-c2ccccc2Cl)c1-c1cccnc1)N1CC[NH+](C2CCCCC2)CC1 ZINC000067262554 569683158 /nfs/dbraw/zinc/68/31/58/569683158.db2.gz GOVNYBCWTZZEHS-UHFFFAOYSA-N 1 0 450.974 4.073 50 0 JIAARO COc1ccc(Cl)cc1NC(=O)CSC1=NC2(CC[NH+](C)CC2)N=C1c1ccc(F)cc1 ZINC000035372850 569683305 /nfs/dbraw/zinc/68/33/05/569683305.db2.gz FKOFSBJYKJGMPG-UHFFFAOYSA-N 1 0 474.989 4.483 50 0 JIAARO CC[N@H+](CCNC(=O)C1CCN(c2ccc(-c3cccc(C)c3)nn2)CC1)Cc1ccccc1 ZINC000035398410 569688832 /nfs/dbraw/zinc/68/88/32/569688832.db2.gz UVTYBUPCWBGCQU-UHFFFAOYSA-N 1 0 457.622 4.307 50 0 JIAARO Cc1cc(C)c(C(=O)N2CCC[C@@H](C(=O)NCC3CC[NH+](Cc4ccc(Cl)cc4)CC3)C2)[nH]1 ZINC000035422126 569692523 /nfs/dbraw/zinc/69/25/23/569692523.db2.gz XDCQRYHJAVPSJO-JOCHJYFZSA-N 1 0 471.045 4.166 50 0 JIAARO COc1cccc(Cn2ncc3ccc(C(=O)NCCCN4CCC([NH+]5CCCCC5)CC4)cc32)c1 ZINC000035427728 569694584 /nfs/dbraw/zinc/69/45/84/569694584.db2.gz TUPFWGDSIJVSNZ-UHFFFAOYSA-N 1 0 489.664 4.163 50 0 JIAARO Cc1nc(-c2ccc(C)cc2)sc1C(=O)N1CCC(CC(=O)NCC[NH+]2CCCCC2)CC1 ZINC000035454674 569697530 /nfs/dbraw/zinc/69/75/30/569697530.db2.gz SLFCAZVDGJNOJS-UHFFFAOYSA-N 1 0 468.667 4.271 50 0 JIAARO C[C@]12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)NCc1cccc(C[NH+]2CCCCCC2)c1 ZINC000071845461 569698924 /nfs/dbraw/zinc/69/89/24/569698924.db2.gz DJKDAXBQJGTYOP-GDLZYMKVSA-N 1 0 488.632 4.068 50 0 JIAARO CC(C)CCOc1ccc(CN(CC(C)(C)[NH+](C)C)S(=O)(=O)c2cncc(F)c2)cc1 ZINC000072272304 569701354 /nfs/dbraw/zinc/70/13/54/569701354.db2.gz DKUCXWXMKIKFKB-UHFFFAOYSA-N 1 0 451.608 4.177 50 0 JIAARO Cn1nc(C(=O)NCCC[NH+]2CCN(c3ccccc3)CC2)c2c1-c1cc(Cl)ccc1SC2 ZINC000035534870 569701532 /nfs/dbraw/zinc/70/15/32/569701532.db2.gz CHDFAQAXLTXGMF-UHFFFAOYSA-N 1 0 482.053 4.288 50 0 JIAARO Cc1ccc(S(=O)(=O)N2CCc3ccccc3[C@@H]2CC(=O)NCCC[N@@H+](C)C2CCCCC2)cc1 ZINC000035559332 569703739 /nfs/dbraw/zinc/70/37/39/569703739.db2.gz VWMLBPUFMHYKHC-MHZLTWQESA-N 1 0 497.705 4.444 50 0 JIAARO O=C(NCCc1ccccn1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](C3CCCC3)C[C@H]12 ZINC000035871482 569718719 /nfs/dbraw/zinc/71/87/19/569718719.db2.gz ZCKXFIHMXDKWNO-ISKFKSNPSA-N 1 0 472.555 4.065 50 0 JIAARO COc1ccc(-c2nc(NCC[NH+]3CCCCC3)nc3nn(-c4ccc(F)cc4)c(N)c32)c(F)c1 ZINC000035929099 569731271 /nfs/dbraw/zinc/73/12/71/569731271.db2.gz YUVBESWLFCKOOL-UHFFFAOYSA-N 1 0 479.535 4.249 50 0 JIAARO CCCSc1ccccc1N1CC[NH+](CCCCn2c(=O)[nH]c3cc(Cl)ccc3c2=O)CC1 ZINC000096027682 569732117 /nfs/dbraw/zinc/73/21/17/569732117.db2.gz ZFHLNNIPFRBLDG-UHFFFAOYSA-N 1 0 487.069 4.448 50 0 JIAARO O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@@H]1CCCC[N@@H+]1[C@]21c2ccccc2N(Cc2ccc(F)cc2)C1=O ZINC000100202093 569755213 /nfs/dbraw/zinc/75/52/13/569755213.db2.gz XBBKJXQYCRFCCP-YRIIQKNPSA-N 1 0 495.554 4.242 50 0 JIAARO CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)C[C@@H]1CCCO1 ZINC000036307757 569759137 /nfs/dbraw/zinc/75/91/37/569759137.db2.gz JMWGEZRDULPJMT-UPVQGACJSA-N 1 0 483.584 4.397 50 0 JIAARO CCc1nc(C)nc(N2CC[NH+](C[C@H](O)Cc3ccccc3)CC2)c1Cc1ccc(Cl)cc1 ZINC000036340737 569763931 /nfs/dbraw/zinc/76/39/31/569763931.db2.gz KDNDUTIFSODCDJ-XMMPIXPASA-N 1 0 465.041 4.317 50 0 JIAARO C[N@@H+]1CCC[C@@H]1CCNC(=O)/C=C1/Sc2ccccc2N(Cc2ccccc2Cl)C1=O ZINC000037382593 569785227 /nfs/dbraw/zinc/78/52/27/569785227.db2.gz ULYXZCBDUAADHD-GNFOSXPUSA-N 1 0 456.011 4.463 50 0 JIAARO COC(=O)C1=C(C)N=C2SC=C(CC(=O)N(C)C3CC[NH+](C)CC3)N2[C@H]1c1ccccc1Cl ZINC000102742159 569819368 /nfs/dbraw/zinc/81/93/68/569819368.db2.gz SBPWVGOZFCEBNE-QFIPXVFZSA-N 1 0 489.041 4.031 50 0 JIAARO CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC[NH+]3CCCC3)N2[C@@H]1c1cc(C)ccc1C ZINC000102941201 569829610 /nfs/dbraw/zinc/82/96/10/569829610.db2.gz XBVBMXXOBWTYAH-XMMPIXPASA-N 1 0 482.650 4.044 50 0 JIAARO CCOC(=O)c1ccc(N2C(=O)c3ccccc3/C(=C/NCC[NH+](C(C)C)C(C)C)C2=O)cc1 ZINC000103004008 569831458 /nfs/dbraw/zinc/83/14/58/569831458.db2.gz ODKYRRKDXGPLEV-ULJHMMPZSA-N 1 0 463.578 4.100 50 0 JIAARO CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N(C)C3CC[NH+](C)CC3)N2[C@@H]1c1ccccc1C ZINC000103297518 569834493 /nfs/dbraw/zinc/83/44/93/569834493.db2.gz CZZSWAOFUJKOEI-XMMPIXPASA-N 1 0 482.650 4.076 50 0 JIAARO O=C(NC[C@@H]1CCCO1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@H]12 ZINC000104919186 569846988 /nfs/dbraw/zinc/84/69/88/569846988.db2.gz JAHKQZFOCBYNFL-WMTXJRDZSA-N 1 0 491.529 4.003 50 0 JIAARO O=C(CN1CCC[C@@H]1[C@@H]1CCC[N@@H+]1Cc1ccccc1)NCCc1ccc(OC(F)F)cc1 ZINC000106866734 569855833 /nfs/dbraw/zinc/85/58/33/569855833.db2.gz DZAOHXYYTJFWSW-BJKOFHAPSA-N 1 0 457.565 4.076 50 0 JIAARO CCCC[N@H+](CC)CCCNC(=O)[C@H]1c2ccccc2C(=O)N(CCOC)[C@H]1c1cccs1 ZINC000230076266 570044456 /nfs/dbraw/zinc/04/44/56/570044456.db2.gz NACLZDDCXPCEKE-ZEQRLZLVSA-N 1 0 471.667 4.304 50 0 JIAARO COCCN1C(=O)c2ccccc2[C@H](C(=O)NCCC[NH+]2C[C@H](C)C[C@@H](C)C2)[C@H]1c1cccs1 ZINC000245228556 570055675 /nfs/dbraw/zinc/05/56/75/570055675.db2.gz LWKMNJOHRZCBPE-KYXKYNKESA-N 1 0 483.678 4.159 50 0 JIAARO O=C1[C@@H]2[C@H](C(=O)N1c1cccc(Cl)c1)[C@@H]1CCC[N@@H+]1[C@]21c2ccccc2N(Cc2ccccc2)C1=O ZINC000245255085 570059887 /nfs/dbraw/zinc/05/98/87/570059887.db2.gz FLEJDNAIIQAFEC-APSVEGKFSA-N 1 0 497.982 4.366 50 0 JIAARO C[C@@H]1CN(C(=O)CN2CCc3sccc3[C@H]2c2ccccc2)CCN1C(=O)Cc1cccs1 ZINC000245326128 570064698 /nfs/dbraw/zinc/06/46/98/570064698.db2.gz DGCMDSNAYMKGAI-NIYFSFCBSA-N 1 0 479.671 4.059 50 0 JIAARO COc1ccc(CN2C(=O)c3ccccc3[C@@H]2C(=O)NCCC[NH+]2[C@H](C)CCC[C@H]2C)c(OC)c1 ZINC000247860837 570070239 /nfs/dbraw/zinc/07/02/39/570070239.db2.gz GAEUXUJBHLYWBJ-XMERXJNXSA-N 1 0 479.621 4.170 50 0 JIAARO CCCC(=O)N1CCCN(C(=O)[C@@H](C)[N@@H+]2CCc3sccc3[C@H]2c2ccccc2C)CC1 ZINC000248088152 570073724 /nfs/dbraw/zinc/07/37/24/570073724.db2.gz LSWKODPASKEENZ-CJFMBICVSA-N 1 0 453.652 4.254 50 0 JIAARO Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@H]2[C@H]2CCC[N@@H+]21 ZINC000248335764 570077888 /nfs/dbraw/zinc/07/78/88/570077888.db2.gz NJXYULHSTSKAPV-XMODTWTHSA-N 1 0 470.356 4.041 50 0 JIAARO Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@H]2[C@H]2CCC[N@@H+]21 ZINC000252517920 570082935 /nfs/dbraw/zinc/08/29/35/570082935.db2.gz VCYCGVRFGVUJDQ-GKAYAJSDSA-N 1 0 489.881 4.098 50 0 JIAARO CC[N@H+](CCCNC(=S)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3)Cc1ccccc1 ZINC000003645912 194348669 /nfs/dbraw/zinc/34/86/69/194348669.db2.gz NIFFWGUFQHIOAC-UHFFFAOYSA-N 1 0 463.651 4.322 50 0 JIAARO CCc1ccc(OC[C@@H](O)C[NH+]2CCC(CN3C(=O)c4cccc5cccc(c54)C3=O)CC2)cc1 ZINC000008431560 194445014 /nfs/dbraw/zinc/44/50/14/194445014.db2.gz MIONKLYTTFVJFE-QHCPKHFHSA-N 1 0 472.585 4.150 50 0 JIAARO Cc1ccc(-c2csc3ncn(CC(=O)NCc4ccccc4C[NH+]4CCCC4)c(=O)c23)cc1 ZINC000009711984 194905161 /nfs/dbraw/zinc/90/51/61/194905161.db2.gz YKBSZRKCLVYXQS-UHFFFAOYSA-N 1 0 472.614 4.346 50 0 JIAARO Cc1ccc(Cc2c(C)nc3nc(SCC(=O)NCCC[NH+]4CCCCCC4)nn3c2C)cc1 ZINC000009841116 194988752 /nfs/dbraw/zinc/98/87/52/194988752.db2.gz VRWLPPKQGLXEIW-UHFFFAOYSA-N 1 0 480.682 4.115 50 0 JIAARO Cc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCc3ccccc3C[NH+](C)C)c2)cc1 ZINC000009917412 195023081 /nfs/dbraw/zinc/02/30/81/195023081.db2.gz WEFGNORNFKJVOF-UHFFFAOYSA-N 1 0 451.592 4.096 50 0 JIAARO COc1ccc([C@@H](CNC(=O)c2ccc(NS(=O)(=O)c3cc(C)ccc3C)cc2)[NH+](C)C)cc1 ZINC000012604964 195050060 /nfs/dbraw/zinc/05/00/60/195050060.db2.gz PPDXRPLRINYFCE-XMMPIXPASA-N 1 0 481.618 4.146 50 0 JIAARO CC(C)(CNC(=O)c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1)[NH+]1CCCCC1 ZINC000012605119 195050584 /nfs/dbraw/zinc/05/05/84/195050584.db2.gz QKNYEGQFQVPPCR-UHFFFAOYSA-N 1 0 494.455 4.244 50 0 JIAARO Cc1occc1-c1nnc(SCC(=O)N[C@@H]2CC[N@H+](Cc3ccccc3)C2)n1-c1ccccc1 ZINC000012642201 195071915 /nfs/dbraw/zinc/07/19/15/195071915.db2.gz IVXFGCVQDHHFAS-OAQYLSRUSA-N 1 0 473.602 4.319 50 0 JIAARO Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1C[NH2+]C[C@H](c1cccs1)c1c[nH]c2ccccc21 ZINC000012690111 195087901 /nfs/dbraw/zinc/08/79/01/195087901.db2.gz GBZZSTZJKDGCEJ-GCJKJVERSA-N 1 0 468.648 4.324 50 0 JIAARO CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC[C@H](c3cccc(F)c3)[NH+](C)C)cc2)cc1 ZINC000012763209 195112291 /nfs/dbraw/zinc/11/22/91/195112291.db2.gz CFKROLIGVDJGBY-XMMPIXPASA-N 1 0 485.581 4.058 50 0 JIAARO C[NH+](C)[C@@H](CNC(=O)c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1)c1cccc(F)c1 ZINC000012766469 195113951 /nfs/dbraw/zinc/11/39/51/195113951.db2.gz XAHUIEHIVPENIP-QFIPXVFZSA-N 1 0 475.973 4.313 50 0 JIAARO COc1cccc([C@@H](CNC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)[NH+]2CCCC2)c1 ZINC000012788697 195130237 /nfs/dbraw/zinc/13/02/37/195130237.db2.gz DYUAOJSNLOGNFX-XMMPIXPASA-N 1 0 470.013 4.154 50 0 JIAARO O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)N[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000012798946 195138410 /nfs/dbraw/zinc/13/84/10/195138410.db2.gz FRYLZUJIVNPKPN-IBGZPJMESA-N 1 0 472.618 4.244 50 0 JIAARO COc1ccc(-c2noc(CCC(=O)NC[C@@H](c3cccs3)[NH+]3CCC(C)CC3)n2)cc1OC ZINC000012803743 195140611 /nfs/dbraw/zinc/14/06/11/195140611.db2.gz HAPHMUSTACVQLG-IBGZPJMESA-N 1 0 484.622 4.337 50 0 JIAARO O=C(c1ccc(F)cc1)N1CCC[C@H](C(=O)N2CC[NH+](Cc3cccc4ccccc43)CC2)C1 ZINC000012854121 195156346 /nfs/dbraw/zinc/15/63/46/195156346.db2.gz SXPFGQYLJFJOJK-DEOSSOPVSA-N 1 0 459.565 4.176 50 0 JIAARO COc1ccc(C[N@H+](C[C@@H](C)O)C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)C4=C[C@@H]32)cc1OC ZINC000012863181 195160290 /nfs/dbraw/zinc/16/02/90/195160290.db2.gz BEGSCXDXADKEKJ-ZLKPOBCVSA-N 1 0 457.611 4.201 50 0 biogenic JIAARO Cc1cc(C)c2c(n1)SCCN2C(=O)Nc1ccc(C(=O)NCCC[NH+]2CCCCC2)cc1 ZINC000020939494 195254512 /nfs/dbraw/zinc/25/45/12/195254512.db2.gz BVZPGNZNIXVDKK-UHFFFAOYSA-N 1 0 467.639 4.448 50 0 JIAARO O=C(NCCc1nnc2n1CC[N@@H+](Cc1cccc(Oc3ccccc3)c1)CC2)c1ccc(F)cc1 ZINC000020992208 195262441 /nfs/dbraw/zinc/26/24/41/195262441.db2.gz QTQQCFWNZVXDEZ-UHFFFAOYSA-N 1 0 485.563 4.240 50 0 JIAARO Cc1ccccc1C(=O)N[C@H](C)c1nnc2n1CC[N@@H+](Cc1ccc(C(F)(F)F)cc1)CC2 ZINC000020999368 195265274 /nfs/dbraw/zinc/26/52/74/195265274.db2.gz MDENEVTWHNDIHI-QGZVFWFLSA-N 1 0 457.500 4.155 50 0 JIAARO C[C@@H]1CCCC[N@@H+]1CCNC(=O)C1CCN(c2nc3ccccc3n2Cc2cccc(F)c2)CC1 ZINC000021158990 195285594 /nfs/dbraw/zinc/28/55/94/195285594.db2.gz SGCJQLGUSGFQJH-OAQYLSRUSA-N 1 0 477.628 4.431 50 0 JIAARO CC[NH+](CC)CCCN1C(=O)c2cc3sccc3n2C[C@@]1(C)C(=O)NC1CCCCCC1 ZINC000021525992 195304638 /nfs/dbraw/zinc/30/46/38/195304638.db2.gz SOMMZAPHZGHTDQ-VWLOTQADSA-N 1 0 458.672 4.488 50 0 JIAARO O=C(NCCC[NH+]1CCN(c2ccccc2)CC1)c1cc(-c2cccnc2)nc2ccccc21 ZINC000021935339 195336215 /nfs/dbraw/zinc/33/62/15/195336215.db2.gz NHOPVFMVRHWIRF-UHFFFAOYSA-N 1 0 451.574 4.239 50 0 JIAARO O=C(NCCC[NH+]1CCC(Cc2ccccc2)CC1)c1ccc2c(c1)NC(=O)[C@H]1CCCCN21 ZINC000021938318 195337786 /nfs/dbraw/zinc/33/77/86/195337786.db2.gz HZBLRBWTEGRJPN-AREMUKBSSA-N 1 0 460.622 4.072 50 0 JIAARO CC(=O)N1CCCSc2ccc(S(=O)(=O)Nc3ccc(C[NH+]4CCCCC4)cc3)cc21 ZINC000064952319 519532014 /nfs/dbraw/zinc/53/20/14/519532014.db2.gz BHVKSYZYCOSERI-UHFFFAOYSA-N 1 0 459.637 4.322 50 0 JIAARO CCCC[N@H+](C)CCCNC(=O)Cn1ncc2c3ccccc3n(Cc3cc(C)ccc3C)c2c1=O ZINC000008611127 520401070 /nfs/dbraw/zinc/40/10/70/520401070.db2.gz XXRXUZKLWRXWEP-UHFFFAOYSA-N 1 0 487.648 4.255 50 0 JIAARO CCOC(=O)C1=NN(c2ccc(C)cc2)/C(=C/C2=[NH+]CCc3cc(OC)c(OC)cc32)S1 ZINC000008636967 520545865 /nfs/dbraw/zinc/54/58/65/520545865.db2.gz ARZMZCCKTTZEFH-HMAPJEAMSA-N 1 0 451.548 4.329 50 0 JIAARO CC[NH+](CC)CCN(C)C(=O)c1cnn(-c2ncc(C)c(-c3ccc(F)cc3)n2)c1C(C)C ZINC000014991964 520639672 /nfs/dbraw/zinc/63/96/72/520639672.db2.gz QOXUXANLGYHIJZ-UHFFFAOYSA-N 1 0 452.578 4.314 50 0 JIAARO CC[NH+](CC)CCN1C(=O)c2ccc(-c3ccco3)n2C[C@]1(C)C(=O)NC1CCCCCC1 ZINC000021864544 520663353 /nfs/dbraw/zinc/66/33/53/520663353.db2.gz RHYNBPGCNCMYSV-AREMUKBSSA-N 1 0 454.615 4.143 50 0 JIAARO CCC[C@@H](O)C[N@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC ZINC000036305730 520798510 /nfs/dbraw/zinc/79/85/10/520798510.db2.gz FEZNWADZKRILQJ-OAQYLSRUSA-N 1 0 453.583 4.497 50 0 JIAARO CC1CC[NH+](Cc2ccc(NC(=O)C3CCN(c4nnc(-n5cccc5)s4)CC3)cc2)CC1 ZINC000006577262 521024915 /nfs/dbraw/zinc/02/49/15/521024915.db2.gz GJJFKEYOWCANIT-UHFFFAOYSA-N 1 0 464.639 4.416 50 0 JIAARO CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CC[NH+](Cc1ccccc1C(F)(F)F)CC2 ZINC000014750083 521524533 /nfs/dbraw/zinc/52/45/33/521524533.db2.gz VWQFRPZQNMWNPQ-UHFFFAOYSA-N 1 0 474.527 4.352 50 0 JIAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)c1cccc(NC(=O)N2CCSc3nc(C)cc(C)c32)c1 ZINC000021880330 521639274 /nfs/dbraw/zinc/63/92/74/521639274.db2.gz XNGFXTXGVQFFOK-HXUWFJFHSA-N 1 0 453.612 4.057 50 0 JIAARO CCC[N@H+](Cc1cc(OC)c(OC)c(OC)c1)Cc1cc(=O)n2c(n1)sc1c2CCCC1 ZINC000033068985 521681895 /nfs/dbraw/zinc/68/18/95/521681895.db2.gz YVPGPJYNYIFPCQ-UHFFFAOYSA-N 1 0 457.596 4.073 50 0 JIAARO CC[NH+]1CCN(c2ccc(NC(=O)COC(=O)c3ccccc3COc3ccccc3)cc2)CC1 ZINC000014901958 521698593 /nfs/dbraw/zinc/69/85/93/521698593.db2.gz SGJUOVHXVKHEHR-UHFFFAOYSA-N 1 0 473.573 4.203 50 0 JIAARO CC[NH+]1CCN(c2nc(SCc3cccc(C(=O)NCc4ccccc4)c3)nc(C)c2C)CC1 ZINC000036062960 521700742 /nfs/dbraw/zinc/70/07/42/521700742.db2.gz CTTIGLAPTIEHFP-UHFFFAOYSA-N 1 0 475.662 4.458 50 0 JIAARO CC[NH+]1CCN(c2ncnc3sc(C(=O)Nc4ccc(Br)c(C)c4)c(C)c32)CC1 ZINC000033048444 521701666 /nfs/dbraw/zinc/70/16/66/521701666.db2.gz DZQOHRWVABGNPE-UHFFFAOYSA-N 1 0 474.428 4.465 50 0 JIAARO CNC(=O)c1nn(Cc2ccccc2)c2c1C[C@H]([NH2+]Cc1nc(-c3ccccc3)cs1)CC2 ZINC000014746235 521929516 /nfs/dbraw/zinc/92/95/16/521929516.db2.gz QJEJSNKRTKYJKR-HXUWFJFHSA-N 1 0 457.603 4.062 50 0 JIAARO COc1cc(=O)n2c(c1C(=O)NCc1ccsc1)CC[N@@H+](C[C@H](C)CCC=C(C)C)CC2 ZINC000014889222 522018509 /nfs/dbraw/zinc/01/85/09/522018509.db2.gz SJWDXBAQYHHVQT-LJQANCHMSA-N 1 0 457.640 4.089 50 0 JIAARO COC(=O)c1ccc(C[NH2+]C2CCN(c3ccc(NC(=O)Cc4ccc(OC)cc4)cc3)CC2)cc1 ZINC000014970933 522028772 /nfs/dbraw/zinc/02/87/72/522028772.db2.gz MSFVWSBHTDWRKN-UHFFFAOYSA-N 1 0 487.600 4.422 50 0 JIAARO COc1cc(C[NH+]2CCC3(CC2)C(=O)N(Cc2ccccn2)C(=O)N3Cc2ccccc2)ccc1F ZINC000014747304 522367738 /nfs/dbraw/zinc/36/77/38/522367738.db2.gz VYCZEKFBBBPMPI-UHFFFAOYSA-N 1 0 488.563 4.229 50 0 JIAARO COc1cc(C[NH2+]CCSc2nnnn2C)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000016363643 522453362 /nfs/dbraw/zinc/45/33/62/522453362.db2.gz MCMZIUSGXUGZAV-UHFFFAOYSA-N 1 0 498.834 4.096 50 0 JIAARO COCc1ccc(C(=O)N[C@H](CC(C)C)c2nnc3n2CC[N@@H+](Cc2ccc(SC)cc2)CC3)o1 ZINC000014969648 522963767 /nfs/dbraw/zinc/96/37/67/522963767.db2.gz RCYGVPXXCISDLO-JOCHJYFZSA-N 1 0 497.665 4.315 50 0 JIAARO COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CC[NH+](Cc1cc3ccccc3[nH]1)CC2 ZINC000014746994 523286955 /nfs/dbraw/zinc/28/69/55/523286955.db2.gz YMIZCXUZFFWBHC-UHFFFAOYSA-N 1 0 490.604 4.012 50 0 JIAARO COCCCN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CC[NH+](Cc1cccnc1)CC2 ZINC000014749022 523289185 /nfs/dbraw/zinc/28/91/85/523289185.db2.gz GUSFINXGZSWUQT-UHFFFAOYSA-N 1 0 472.589 4.070 50 0 JIAARO COc1ccc(C(OC[C@H](O)C[NH2+]C[C@H](c2ccccc2)N(C)C)c2ccc(OC)cc2)cc1 ZINC000022809834 523796378 /nfs/dbraw/zinc/79/63/78/523796378.db2.gz ZHDZLZLWKOLUAA-SHQCIBLASA-N 1 0 464.606 4.063 50 0 JIAARO C[NH+]1CCN(Cc2nc3ccccc3c(=O)n2Cc2nc(-c3ccc4ccccc4c3)cs2)CC1 ZINC000022797969 523913565 /nfs/dbraw/zinc/91/35/65/523913565.db2.gz TXEITLTZDCLSIR-UHFFFAOYSA-N 1 0 481.625 4.469 50 0 JIAARO CC[C@H](C)[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC)C[C@H](O)COC ZINC000036305824 523941101 /nfs/dbraw/zinc/94/11/01/523941101.db2.gz KCOZYKQGMBDKDH-FPOVZHCZSA-N 1 0 453.583 4.496 50 0 JIAARO COc1ccc(CN2C(=O)c3cccc(N4CC[NH+](Cc5cc(C)c(OC)cc5C)CC4)c3C2=O)cc1 ZINC000014986498 524021754 /nfs/dbraw/zinc/02/17/54/524021754.db2.gz PQCLJKUJOYRHHI-UHFFFAOYSA-N 1 0 499.611 4.439 50 0 JIAARO CN(C)C(=O)c1nn(CC2CCCCC2)c2c1C[C@H]([NH2+]Cc1nc3ccccc3s1)CC2 ZINC000014749239 524032156 /nfs/dbraw/zinc/03/21/56/524032156.db2.gz XYEAAABRVYTRED-GOSISDBHSA-N 1 0 451.640 4.422 50 0 JIAARO CN(C)C(=O)c1nn(Cc2ccccc2)c2c1C[C@H]([N@H+](C)Cc1nc3ccccc3s1)CC2 ZINC000014749687 524032438 /nfs/dbraw/zinc/03/24/38/524032438.db2.gz VARRSIRXNSLDHD-LJQANCHMSA-N 1 0 459.619 4.232 50 0 JIAARO COc1ccc(CNC(=O)C2CC[NH+](Cc3nc(-c4ccc(OC)c(OC)c4)oc3C)CC2)cc1 ZINC000008597363 524046205 /nfs/dbraw/zinc/04/62/05/524046205.db2.gz TYZSWDAVNTUBDA-UHFFFAOYSA-N 1 0 479.577 4.204 50 0 JIAARO Cc1cccc(-c2ccc(N3CCC(C(=O)NC4CC[NH+](Cc5ccccc5)CC4)CC3)nn2)c1 ZINC000035398403 524108862 /nfs/dbraw/zinc/10/88/62/524108862.db2.gz MYIXXZGKDNESJF-UHFFFAOYSA-N 1 0 469.633 4.449 50 0 JIAARO C[C@H](CCNC(=O)c1cccc(Cn2c(=O)c3cccn3c3cccnc32)c1)[NH+]1CCCCCC1 ZINC000033018599 524192010 /nfs/dbraw/zinc/19/20/10/524192010.db2.gz GOPLHUHJTPTVQM-OAQYLSRUSA-N 1 0 471.605 4.082 50 0 JIAARO Cc1cccc(CN2c3ccccc3O/C(=C/c3ccc(C(=O)NCC[NH+](C)C)cc3)C2=O)c1 ZINC000020355177 524413586 /nfs/dbraw/zinc/41/35/86/524413586.db2.gz YBJXLURLZWLDBB-NLRVBDNBSA-N 1 0 455.558 4.253 50 0 JIAARO Cc1ccc(OCCN(C)C(=O)[C@H]2CC23CC[NH+](Cc2ccc4nsnc4c2)CC3)cc1 ZINC000014981673 525415239 /nfs/dbraw/zinc/41/52/39/525415239.db2.gz CQNUHOZFDQVNRE-OAQYLSRUSA-N 1 0 450.608 4.139 50 0 JIAARO Cc1c(C(=O)N2CCC([NH+]3CCCCC3)CC2)cnn1-c1ncc(C)c(-c2ccc(F)cc2)n1 ZINC000014990389 525568610 /nfs/dbraw/zinc/56/86/10/525568610.db2.gz MLUUYIUQDDFQSK-UHFFFAOYSA-N 1 0 462.573 4.176 50 0 JIAARO COc1ccc2cc3n(c2c1)C[C@@](C)(C(=O)NC1CCCCC1)N(CC[N@@H+]1CCCC[C@@H]1C)C3=O ZINC000035477377 525643480 /nfs/dbraw/zinc/64/34/80/525643480.db2.gz NWHPHEKDSYMWAD-MMTVBGGISA-N 1 0 480.653 4.188 50 0 JIAARO Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(CC[NH+]3CCCC3)CC2)c(C)c1 ZINC000022781395 525838477 /nfs/dbraw/zinc/83/84/77/525838477.db2.gz FIBSXJRLYMMVNM-UHFFFAOYSA-N 1 0 457.622 4.010 50 0 JIAARO Cc1cnc(-n2ncc(C(=O)N(C)C3CC[NH+](C)CC3)c2C(C)C)nc1-c1ccc(F)cc1 ZINC000012281635 525965442 /nfs/dbraw/zinc/96/54/42/525965442.db2.gz GLPGMAYJTUECIU-UHFFFAOYSA-N 1 0 450.562 4.066 50 0 JIAARO C[C@H](C(=O)NCC[NH+]1CCCC1)C1CCN(C(=O)c2ccc3nc(-c4ccccc4)oc3c2)CC1 ZINC000033116028 526049911 /nfs/dbraw/zinc/04/99/11/526049911.db2.gz XCGMEUNCHKCHCT-FQEVSTJZSA-N 1 0 474.605 4.195 50 0 JIAARO Cc1ccc2[nH]c(N3CCC(C(=O)NCC4CC[NH+](Cc5ccccc5F)CC4)CC3)nc2c1 ZINC000033070924 526252427 /nfs/dbraw/zinc/25/24/27/526252427.db2.gz ACIWDHVYVHNWMH-UHFFFAOYSA-N 1 0 463.601 4.255 50 0 JIAARO O=C(CCCn1c(=O)c2cccn2c2ccc(Br)cc21)N1CC[NH+](C2CCCCC2)CC1 ZINC000033031962 526468668 /nfs/dbraw/zinc/46/86/68/526468668.db2.gz LIKJWLHDJOWLRB-UHFFFAOYSA-N 1 0 499.453 4.274 50 0 JIAARO Cc1nc(-c2ccc(C)cc2)sc1C(=O)N1CCC(CC(=O)NCCC[NH+]2CCCC2)CC1 ZINC000065006404 526566535 /nfs/dbraw/zinc/56/65/35/526566535.db2.gz QYSQIFXUACVUDA-UHFFFAOYSA-N 1 0 468.667 4.271 50 0 JIAARO O=C(NC[C@H]1CCCO1)c1cc2cc(C3(O)CC[NH+](Cc4ccc(Cl)cc4)CC3)ccc2o1 ZINC000012452758 526600024 /nfs/dbraw/zinc/60/00/24/526600024.db2.gz LDYULSZZLBIYPJ-JOCHJYFZSA-N 1 0 468.981 4.479 50 0 JIAARO Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1F)C1CC[NH+](Cc2cnn(C)c2C)CC1 ZINC000014957788 526801784 /nfs/dbraw/zinc/80/17/84/526801784.db2.gz KRJYWILRYYBSRC-VWLOTQADSA-N 1 0 452.574 4.365 50 0 JIAARO O=C(c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1C1CC1)N1CCC([NH+]2CCCCC2)CC1 ZINC000014955393 526888684 /nfs/dbraw/zinc/88/86/84/526888684.db2.gz DFLWWFXSODOTNV-UHFFFAOYSA-N 1 0 482.632 4.396 50 0 JIAARO O=C1N(Cc2ccccn2)C(=O)C2(CC[NH+](Cc3ccc4c(c3)CCO4)CC2)N1Cc1ccccc1 ZINC000014755665 527039706 /nfs/dbraw/zinc/03/97/06/527039706.db2.gz GRFWBISBBCFRCR-UHFFFAOYSA-N 1 0 482.584 4.016 50 0 JIAARO O=C1[C@@H]2[C@@H]3CCCC[N@@H+]3[C@@]3(c4ccccc4N(Cc4ccc(F)cc4)C3=O)[C@H]2C(=O)N1c1ccccc1 ZINC000014944840 527111387 /nfs/dbraw/zinc/11/13/87/527111387.db2.gz XBBKJXQYCRFCCP-HNRABGRISA-N 1 0 495.554 4.242 50 0 JIAARO Cn1nc(C(=O)NCc2ccncc2)c2c1CC[C@@H]([NH2+]CC1(c3ccccc3)CCCCC1)C2 ZINC000014748325 527546795 /nfs/dbraw/zinc/54/67/95/527546795.db2.gz YVDYOBSSRJYDHR-HSZRJFAPSA-N 1 0 457.622 4.094 50 0 JIAARO O=C(NCCCN1CCC([NH+]2CCCCC2)CC1)c1ccc2c(c1)NC(=O)c1ccccc1S2 ZINC000020385085 527659873 /nfs/dbraw/zinc/65/98/73/527659873.db2.gz SAVFOJHPVRSLGC-UHFFFAOYSA-N 1 0 478.662 4.474 50 0 JIAARO C[NH+](C)[C@@H](CNC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)c1ccccc1 ZINC000002657255 554272289 /nfs/dbraw/zinc/27/22/89/554272289.db2.gz INAXWDLWLIDELO-QHCPKHFHSA-N 1 0 476.577 4.036 50 0 JIAARO O=C(c1nn2c(nc(-c3cccs3)cc2C(F)(F)F)c1Cl)N1CC[N@@H+]2CCC[C@H]2C1 ZINC000002770564 554336461 /nfs/dbraw/zinc/33/64/61/554336461.db2.gz KTLADZQNZMRSFJ-NSHDSACASA-N 1 0 455.893 4.050 50 0 JIAARO Cc1oc(-c2ccc(Cl)cc2)nc1C[N@@H+]1CCC[C@@H](C(=O)N2CCN(C(=O)c3ccco3)CC2)C1 ZINC000006577319 554552742 /nfs/dbraw/zinc/55/27/42/554552742.db2.gz QAEDBZFLINADKW-HXUWFJFHSA-N 1 0 496.995 4.093 50 0 JIAARO CC(C)C[NH2+]CC(=O)Nc1sc2c(c1C(=O)Nc1ccc(Br)cc1)CCC2 ZINC000008430041 554583205 /nfs/dbraw/zinc/58/32/05/554583205.db2.gz HLNUPVDZPBAIPL-UHFFFAOYSA-N 1 0 450.402 4.436 50 0 JIAARO CCCC[N@H+](CC)CCCNC(=O)Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O ZINC000008933080 554826608 /nfs/dbraw/zinc/82/66/08/554826608.db2.gz UGAYEGZVAGNQOX-UHFFFAOYSA-N 1 0 473.621 4.028 50 0 JIAARO O=C(NCCC[N@@H+]1CCc2ccccc2C1)c1ccc(C[S@](=O)c2ccc(Cl)cc2)o1 ZINC000009115670 554902562 /nfs/dbraw/zinc/90/25/62/554902562.db2.gz PEMREEAMSAREFN-WJOKGBTCSA-N 1 0 456.995 4.419 50 0 JIAARO CC[NH+](CC)CCn1c(SCC(=O)c2ccc(OC)c(Cl)c2)nc2ccccc2c1=O ZINC000009125942 554918886 /nfs/dbraw/zinc/91/88/86/554918886.db2.gz NWKHWAUFUBUISH-UHFFFAOYSA-N 1 0 459.999 4.375 50 0 JIAARO C[NH+](C)CCCN(C(=O)c1ccc(Br)s1)c1nc2cc3c(cc2s1)OCCO3 ZINC000009151926 554939218 /nfs/dbraw/zinc/93/92/18/554939218.db2.gz FKZFAGDGNNSCMQ-UHFFFAOYSA-N 1 0 482.425 4.490 50 0 JIAARO CC[NH+](CC)CCNC(=O)c1cnn(-c2ccc(C)cc2)c1C1CCN(C(=O)OC(C)(C)C)CC1 ZINC000009227841 555000950 /nfs/dbraw/zinc/00/09/50/555000950.db2.gz RGMKIJYGNMBFET-UHFFFAOYSA-N 1 0 483.657 4.367 50 0 JIAARO O=C(NCC1CC[NH+](Cc2ccc(Cl)cc2)CC1)[C@H]1CCN(c2ccc(Cl)cc2)C1=O ZINC000009527683 555320707 /nfs/dbraw/zinc/32/07/07/555320707.db2.gz PJICOLPPAVQFMU-JOCHJYFZSA-N 1 0 460.405 4.375 50 0 JIAARO Cc1ccc(C[N@@H+]2CC[C@H](CNC(=O)C3CCN(c4ccc(-c5cccs5)nn4)CC3)C2)cc1 ZINC000009686362 555414945 /nfs/dbraw/zinc/41/49/45/555414945.db2.gz JTDVOOWYOMRNCY-JOCHJYFZSA-N 1 0 475.662 4.368 50 0 JIAARO COc1ccc(C)c2sc(N(CCC[NH+](C)C)C(=O)CS(=O)(=O)c3ccc(Cl)cc3)nc21 ZINC000009707994 555432065 /nfs/dbraw/zinc/43/20/65/555432065.db2.gz YOMMIGXBMRUZNV-UHFFFAOYSA-N 1 0 496.054 4.025 50 0 JIAARO CCOC(=O)c1sc(NC(=O)CSc2ccc(-c3ccc(-n4ccnc4)cc3)nn2)nc1C ZINC000009712914 555437784 /nfs/dbraw/zinc/43/77/84/555437784.db2.gz AROPHNATFRSAII-UHFFFAOYSA-N 1 0 480.575 4.002 50 0 JIAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1 ZINC000009731531 555468422 /nfs/dbraw/zinc/46/84/22/555468422.db2.gz NCZLAPPXYQEZAA-GOSISDBHSA-N 1 0 497.455 4.400 50 0 JIAARO CC[NH+](CC)CCCn1c2c(c(SCC(=O)Nc3ccccc3C(F)(F)F)nc1=O)CCC2 ZINC000009745976 555477778 /nfs/dbraw/zinc/47/77/78/555477778.db2.gz NBCCBSDPEHMCRQ-UHFFFAOYSA-N 1 0 482.572 4.214 50 0 JIAARO CC[NH+](CC)CCn1c(=O)nc(SCC(=O)Nc2ccccc2C(F)(F)F)c2c1CCCC2 ZINC000009746944 555478752 /nfs/dbraw/zinc/47/87/52/555478752.db2.gz PLLXOLYYDLHPPU-UHFFFAOYSA-N 1 0 482.572 4.214 50 0 JIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)[C@@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@@H]12 ZINC000009776866 555495434 /nfs/dbraw/zinc/49/54/34/555495434.db2.gz LDYPBMIKMFDCOC-IZLXSDGUSA-N 1 0 465.597 4.304 50 0 JIAARO COc1ccc(Br)cc1CN1CCN(C2CC[NH+](Cc3ccccc3)CC2)CC1 ZINC000019889506 555529140 /nfs/dbraw/zinc/52/91/40/555529140.db2.gz OSCKNXLWMRDEED-UHFFFAOYSA-N 1 0 458.444 4.240 50 0 JIAARO Cc1cccc(Nc2nc(N)nc(CN3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)n2)c1 ZINC000019899174 555534750 /nfs/dbraw/zinc/53/47/50/555534750.db2.gz UJEBDFHLCBGALO-UHFFFAOYSA-N 1 0 465.605 4.413 50 0 JIAARO Cc1nnc(SCc2cc(=O)[nH]c(N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)n2)s1 ZINC000019913796 555539533 /nfs/dbraw/zinc/53/95/33/555539533.db2.gz ZRGCCDIUPNWGTE-UHFFFAOYSA-N 1 0 490.658 4.134 50 0 JIAARO CCC[NH+](CCC)CCCNC(=O)CSc1nc2nc(C)c(Cc3ccccc3)c(C)n2n1 ZINC000009841329 555544346 /nfs/dbraw/zinc/54/43/46/555544346.db2.gz DZHHHADIHSDPRM-UHFFFAOYSA-N 1 0 468.671 4.052 50 0 JIAARO CCOC(=O)c1c2cc(O)c(Br)cc2n(Cc2ccccc2)c1CN1CC[NH+](C)CC1 ZINC000020057952 555621518 /nfs/dbraw/zinc/62/15/18/555621518.db2.gz VKTVJUUGIQBIRW-UHFFFAOYSA-N 1 0 486.410 4.082 50 0 JIAARO C[NH+](C)CCCNc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccc(Br)cc1 ZINC000010233308 555658294 /nfs/dbraw/zinc/65/82/94/555658294.db2.gz VRLINRWASMJBNC-UHFFFAOYSA-N 1 0 464.385 4.301 50 0 JIAARO O=C(NC[C@H](c1ccccc1)[NH+]1CCCC1)c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 ZINC000014076270 555680114 /nfs/dbraw/zinc/68/01/14/555680114.db2.gz JCNABNSWZWSCMX-XMMPIXPASA-N 1 0 467.566 4.193 50 0 JIAARO CC[C@H]1CCCC[N@@H+]1CCCNC(=S)Nc1ccc2nc(N3CCOCC3)cc(C)c2c1 ZINC000020183194 555690189 /nfs/dbraw/zinc/69/01/89/555690189.db2.gz FFVFRWRFWQISLF-NRFANRHFSA-N 1 0 455.672 4.321 50 0 JIAARO COc1cc2nc(=S)[nH]c(NCCC[NH+]3CCN(c4ccccc4F)CC3)c2cc1OC ZINC000020214773 555710760 /nfs/dbraw/zinc/71/07/60/555710760.db2.gz SWLMPGVLIGONLR-UHFFFAOYSA-N 1 0 457.575 4.073 50 0 JIAARO COc1ccc([C@@H](C[NH2+][C@@H](C)C(=O)N2CC(=O)Nc3ccccc32)c2c[nH]c3ccccc32)cc1 ZINC000014164954 555718049 /nfs/dbraw/zinc/71/80/49/555718049.db2.gz FXJJJMDVESEAHR-PGRDOPGGSA-N 1 0 468.557 4.272 50 0 JIAARO Cc1cc(C[NH2+][C@@H]2CCc3c(sc4ncn(Cc5cccc(C(F)(F)F)c5)c(=O)c34)C2)on1 ZINC000020254619 555743876 /nfs/dbraw/zinc/74/38/76/555743876.db2.gz ARNSNAKKVHIZKI-MRXNPFEDSA-N 1 0 474.508 4.469 50 0 JIAARO CCC[NH+]1CCN(C(=O)C2CCN(c3cc(C)nc4c(-c5ccc(Cl)cc5)c(C)nn43)CC2)CC1 ZINC000020280034 555751303 /nfs/dbraw/zinc/75/13/03/555751303.db2.gz ZVNDUNYQVCKYJI-UHFFFAOYSA-N 1 0 495.071 4.437 50 0 JIAARO COc1ccc2c(c1)oc1c(c2=O)[C@@H](c2ccc(Br)cc2)N(CCC[NH+](C)C)C1=O ZINC000011614491 555791354 /nfs/dbraw/zinc/79/13/54/555791354.db2.gz BVYIRQFZZKHIAT-HXUWFJFHSA-N 1 0 471.351 4.061 50 0 JIAARO CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2C)cc1 ZINC000011722362 555805495 /nfs/dbraw/zinc/80/54/95/555805495.db2.gz MBTIOEVYYOCROU-UHFFFAOYSA-N 1 0 492.645 4.214 50 0 JIAARO CSc1ccc(-c2ccc(C(=O)N[C@@H]3CCOC(C)(C)C3)c(N(C)CC[NH+](C)C)n2)cc1 ZINC000020534152 555805772 /nfs/dbraw/zinc/80/57/72/555805772.db2.gz MESLMSDJJUBOLF-LJQANCHMSA-N 1 0 456.656 4.156 50 0 JIAARO Cc1cc(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)n2nc(C(F)(F)F)nc2n1 ZINC000020546843 555806767 /nfs/dbraw/zinc/80/67/67/555806767.db2.gz HYDSYQOUFRJUDH-UHFFFAOYSA-N 1 0 452.484 4.363 50 0 JIAARO CC[NH+](CC)CCCNC(=O)[C@@H]1CCCN(c2nnc(C)c3c(C)n(-c4ccc(Cl)cc4)nc32)C1 ZINC000020564599 555818189 /nfs/dbraw/zinc/81/81/89/555818189.db2.gz ZMVMKVLOYDKCTI-HXUWFJFHSA-N 1 0 498.075 4.150 50 0 JIAARO COCCN1C(=O)N(Cc2cccc3ccccc32)C(=O)C12CC[NH+](C1Cc3ccccc3C1)CC2 ZINC000014531537 555819050 /nfs/dbraw/zinc/81/90/50/555819050.db2.gz RKJGHZIJYPKJJH-UHFFFAOYSA-N 1 0 483.612 4.252 50 0 JIAARO CC(C)CN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CC[NH+](Cc1cccc(F)c1F)CC2 ZINC000014531752 555819266 /nfs/dbraw/zinc/81/92/66/555819266.db2.gz BBDSNJAKXZFDNN-UHFFFAOYSA-N 1 0 467.560 4.387 50 0 JIAARO COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CC[NH+](C1CCCCCC1)CC2 ZINC000014531926 555819633 /nfs/dbraw/zinc/81/96/33/555819633.db2.gz TXWPGVHDUAQBKY-UHFFFAOYSA-N 1 0 457.615 4.053 50 0 JIAARO OC1(c2cccnc2)CC[NH+](Cc2ccc3c(c2)CN(Cc2cc(F)cc(F)c2)CCO3)CC1 ZINC000011788599 555822939 /nfs/dbraw/zinc/82/29/39/555822939.db2.gz PLKOUAITWSFMCK-UHFFFAOYSA-N 1 0 465.544 4.238 50 0 JIAARO CCN(CC)C(=O)[C@H]1CCC[N@H+](Cc2ccc3c(c2)CN(Cc2cc(OC)ccc2OC)CCO3)C1 ZINC000011788839 555823309 /nfs/dbraw/zinc/82/33/09/555823309.db2.gz LMCZGPBEAIQAEM-QHCPKHFHSA-N 1 0 495.664 4.179 50 0 JIAARO O=C(Nc1ccc(F)cc1)[C@@H]1C[C@H](C(=O)NCc2ccc(F)cc2)C[N@@H+](CCc2ccccc2)C1 ZINC000014537031 555826437 /nfs/dbraw/zinc/82/64/37/555826437.db2.gz JGTNXOLPXZCIOW-XZOQPEGZSA-N 1 0 477.555 4.401 50 0 JIAARO COc1ccc(C[N@H+]2C[C@H](C(=O)Nc3ccc4c(c3)CCC4)C[C@H](C(=O)NCC(C)C)C2)cc1OC ZINC000014539503 555829345 /nfs/dbraw/zinc/82/93/45/555829345.db2.gz GFTWZWPPLQQCDR-BJKOFHAPSA-N 1 0 493.648 4.042 50 0 JIAARO CCN1CCN(C(=O)c2ccc(N3CCC([NH2+]Cc4cccc(OC(F)(F)F)c4)CC3)cc2)CC1 ZINC000011881883 555850183 /nfs/dbraw/zinc/85/01/83/555850183.db2.gz ZMKJBECUSUNYGB-UHFFFAOYSA-N 1 0 490.570 4.122 50 0 JIAARO Cc1cnc(C)c(N2CC[NH+](C3CCN(c4ccc(NC(=O)C5CCCC5)cc4)CC3)CC2)n1 ZINC000011881674 555850338 /nfs/dbraw/zinc/85/03/38/555850338.db2.gz PLMJEHCMCHSTAU-UHFFFAOYSA-N 1 0 462.642 4.013 50 0 JIAARO CC[NH+](CC)[C@@H]1CCN(C(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CCC4)c2C2CC2)C1 ZINC000011909980 555857047 /nfs/dbraw/zinc/85/70/47/555857047.db2.gz RVTCQBUXMXZTLO-JOCHJYFZSA-N 1 0 470.621 4.252 50 0 JIAARO COc1cc(C[NH+]2CCC3(CC2)c2ccccc2[C@@H](NC(=O)Cc2cccs2)[C@@H]3OC)ccc1O ZINC000011910746 555858272 /nfs/dbraw/zinc/85/82/72/555858272.db2.gz WLJGWTCNMXDODB-SXOMAYOGSA-N 1 0 492.641 4.425 50 0 JIAARO C[C@@H](Cc1ccccc1F)[NH+]1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1 ZINC000015074897 555872060 /nfs/dbraw/zinc/87/20/60/555872060.db2.gz FMEXBNWECBLKEB-KRWDZBQOSA-N 1 0 450.514 4.271 50 0 JIAARO O=C([C@@H]1CC12CC[NH+](Cc1cccn1-c1ncccn1)CC2)N1CC=C(c2ccccc2)CC1 ZINC000011996372 555878460 /nfs/dbraw/zinc/87/84/60/555878460.db2.gz BYNJACOYSOMDDQ-VWLOTQADSA-N 1 0 453.590 4.185 50 0 JIAARO COCc1ccc(C(=O)NCc2nc(-c3cccc(NC(=O)[C@@H]4CCC[N@H+](C)C4)c3)oc2C)s1 ZINC000011997646 555879801 /nfs/dbraw/zinc/87/98/01/555879801.db2.gz CBHQNQACQKZDGL-GOSISDBHSA-N 1 0 482.606 4.068 50 0 JIAARO O=C(c1ccc(N2CCC([NH2+]Cc3cc(C(F)(F)F)ccc3F)CC2)cc1)N1CCC[C@@H](CO)C1 ZINC000012099555 555907118 /nfs/dbraw/zinc/90/71/18/555907118.db2.gz ZHGJJFZTIIGZAI-GOSISDBHSA-N 1 0 493.545 4.448 50 0 JIAARO COc1ccc(C[N@@H+]2C[C@@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)NC(C)C)c(C)c1C ZINC000012149302 555921312 /nfs/dbraw/zinc/92/13/12/555921312.db2.gz DPIKBTRMLAIVCJ-UGKGYDQZSA-N 1 0 452.624 4.448 50 0 JIAARO C[NH+](C)C[C@H](NC(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccccc1 ZINC000022382509 555928219 /nfs/dbraw/zinc/92/82/19/555928219.db2.gz VCCMCXWEICAZRW-IBGZPJMESA-N 1 0 454.924 4.389 50 0 JIAARO CC[C@H](C)C(=O)NCc1nnc2n1CC[N@@H+](Cc1ccc3c(c1)c1ccccc1n3CC)CC2 ZINC000012163072 555931540 /nfs/dbraw/zinc/93/15/40/555931540.db2.gz PTWBQEAAAFVJRF-IBGZPJMESA-N 1 0 458.610 4.127 50 0 JIAARO O=C(Nc1ccc(C[NH+]2CCCCC2)cc1)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1 ZINC000015681021 555949989 /nfs/dbraw/zinc/94/99/89/555949989.db2.gz LODHPUQNLUJEGV-UHFFFAOYSA-N 1 0 487.652 4.394 50 0 JIAARO COc1ccc(Cl)c2sc(N(CCC[NH+](C)C)C(=O)[C@@H]3COc4ccccc4O3)nc21 ZINC000012345305 555956180 /nfs/dbraw/zinc/95/61/80/555956180.db2.gz VOGCNIKVMFFKRM-SFHVURJKSA-N 1 0 461.971 4.083 50 0 JIAARO C[C@@H]1CC(=O)Nc2cc(S(=O)(=O)NCC3CC[NH+](Cc4ccc(Cl)cc4)CC3)ccc2S1 ZINC000015730952 555973061 /nfs/dbraw/zinc/97/30/61/555973061.db2.gz YJSZUKOEWHCZGT-MRXNPFEDSA-N 1 0 494.082 4.353 50 0 JIAARO C[C@H]1CSc2ccc(S(=O)(=O)NCC3CC[NH+](Cc4ccc(Cl)cc4)CC3)cc2NC1=O ZINC000015731169 555973971 /nfs/dbraw/zinc/97/39/71/555973971.db2.gz XTKJQTJTAYQVFL-INIZCTEOSA-N 1 0 494.082 4.211 50 0 JIAARO O=c1cc(CN2CC[NH+](Cc3ccc(-c4ccccc4Cl)s3)CC2)nc2ccccn12 ZINC000022933593 555986355 /nfs/dbraw/zinc/98/63/55/555986355.db2.gz CFYRVESUMCHYMJ-UHFFFAOYSA-N 1 0 450.995 4.394 50 0 JIAARO Cc1nn(-c2cccc(C)c2)c(-n2cccc2)c1C(=O)NCCCN1CC[NH+](Cc2ccccc2)CC1 ZINC000022937298 555990219 /nfs/dbraw/zinc/99/02/19/555990219.db2.gz VQZBAJWMPSPHSF-UHFFFAOYSA-N 1 0 496.659 4.218 50 0 JIAARO CC[NH+]1CCN(CCNC(=O)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)CC1 ZINC000022938145 555991021 /nfs/dbraw/zinc/99/10/21/555991021.db2.gz HJSDZJOWKCQHAH-UHFFFAOYSA-N 1 0 465.601 4.331 50 0 JIAARO CC[NH+]1CCN(Cc2ccc(NC(=O)c3nn(C)c4c3CSc3ccc(C)cc3-4)cc2)CC1 ZINC000022937886 555991138 /nfs/dbraw/zinc/99/11/38/555991138.db2.gz ATYDKRAGBGGTPA-UHFFFAOYSA-N 1 0 461.635 4.391 50 0 JIAARO COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCC3([NH+]4CCCCC4)CCCCC3)c2)cc1 ZINC000012521193 555992865 /nfs/dbraw/zinc/99/28/65/555992865.db2.gz DGXGJHOESLHLCN-UHFFFAOYSA-N 1 0 485.650 4.415 50 0 JIAARO CC(C)[NH+](CCn1c(=O)c2ccccc2nc1SCC(=O)N(C)Cc1ccccc1F)C(C)C ZINC000023043574 556002266 /nfs/dbraw/zinc/00/22/66/556002266.db2.gz PURKRBOILNZMKB-UHFFFAOYSA-N 1 0 484.641 4.405 50 0 JIAARO Cc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000012536188 556009237 /nfs/dbraw/zinc/00/92/37/556009237.db2.gz FMAVXJLEQMMNBH-UHFFFAOYSA-N 1 0 477.630 4.499 50 0 JIAARO CC[NH+]1CCN(c2ccc(NC(=O)c3ccc(OC)c(OCc4ccncc4)c3)c(C)c2)CC1 ZINC000023110702 556010573 /nfs/dbraw/zinc/01/05/73/556010573.db2.gz KFKFTYUFBBWKFI-UHFFFAOYSA-N 1 0 460.578 4.372 50 0 JIAARO COc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)[NH+]2CCCCC2)cc1 ZINC000012548740 556027715 /nfs/dbraw/zinc/02/77/15/556027715.db2.gz RKNPRRAVMSDWLC-AREMUKBSSA-N 1 0 499.677 4.217 50 0 JIAARO CC1CC[NH+]([C@H](CNC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)c2cccs2)CC1 ZINC000015859987 556031781 /nfs/dbraw/zinc/03/17/81/556031781.db2.gz MNXMWSCWDVWZBN-LJQANCHMSA-N 1 0 453.564 4.377 50 0 JIAARO COc1cccc([C@H](CNC(=O)[C@@H](NC(=O)c2ccc(Cl)cc2Cl)C(C)C)[NH+](C)C)c1 ZINC000023236783 556033028 /nfs/dbraw/zinc/03/30/28/556033028.db2.gz BWEZXIWVBXTWAD-SFTDATJTSA-N 1 0 466.409 4.176 50 0 JIAARO O=C1C[C@H](N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1ccc(Cl)cc1 ZINC000023369881 556049828 /nfs/dbraw/zinc/04/98/28/556049828.db2.gz WDNPRAKRASINBZ-DEOSSOPVSA-N 1 0 459.977 4.379 50 0 JIAARO CC(C)[C@@H]([NH2+]CC(=O)Nc1ccccc1C(=O)NC1CCCC1)c1ccc2c(c1)OCCO2 ZINC000012895735 556125321 /nfs/dbraw/zinc/12/53/21/556125321.db2.gz XPOAQHUHPKZUKD-RUZDIDTESA-N 1 0 451.567 4.056 50 0 JIAARO O=C(NCc1ccccc1-c1ccc(C[NH+]2CCCC2)cc1)[C@@H](Cc1ccccc1)n1cnnn1 ZINC000024831710 556158023 /nfs/dbraw/zinc/15/80/23/556158023.db2.gz GJWYDVPASSOAGO-HHHXNRCGSA-N 1 0 466.589 4.036 50 0 JIAARO COc1cn(-c2cccc(C(F)(F)F)c2)nc1C(=O)NC[C@H](c1ccc(OC)cc1)[NH+]1CCCC1 ZINC000024968285 556165694 /nfs/dbraw/zinc/16/56/94/556165694.db2.gz UZWXJLCIJPAESF-OAQYLSRUSA-N 1 0 488.510 4.475 50 0 JIAARO Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)NC[C@H](c1ccccc1)[NH+](C)C ZINC000012998822 556191604 /nfs/dbraw/zinc/19/16/04/556191604.db2.gz WWEGBJQTJLSXTM-HXUWFJFHSA-N 1 0 458.484 4.110 50 0 JIAARO CCOC(=O)C1CC[NH+]([C@@H](c2ccc(OC)cc2)c2c(O)cc(C)n(Cc3ccccc3)c2=O)CC1 ZINC000017296929 556252179 /nfs/dbraw/zinc/25/21/79/556252179.db2.gz MKTMQZOWNQAOOD-MHZLTWQESA-N 1 0 490.600 4.284 50 0 JIAARO CC[C@H](CO)[NH2+]C[C@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 ZINC000026571044 556257087 /nfs/dbraw/zinc/25/70/87/556257087.db2.gz FFTZWADKOFRGAM-CABCVRRESA-N 1 0 470.205 4.041 50 0 JIAARO Cc1cc(N2CC[NH+](C)CC2)ccc1NC(=O)C[C@@H](NC(N)=O)c1cccc(Oc2ccccc2)c1 ZINC000026620225 556258142 /nfs/dbraw/zinc/25/81/42/556258142.db2.gz UEIXDULMQYLGDM-AREMUKBSSA-N 1 0 487.604 4.277 50 0 JIAARO COc1ccccc1[C@H](CNC(=O)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(C)C)[NH+]1CCCC1 ZINC000027571094 556298555 /nfs/dbraw/zinc/29/85/55/556298555.db2.gz PVERPYPGUSAQLE-YAMZUNRSSA-N 1 0 481.681 4.306 50 0 JIAARO Cc1ccc(-n2ccc(=O)c(C(=O)NC[C@@H](c3cccs3)[NH+]3CCCCCC3)n2)cc1C ZINC000028292796 556329187 /nfs/dbraw/zinc/32/91/87/556329187.db2.gz IQSCEVUHIHNWQP-NRFANRHFSA-N 1 0 450.608 4.258 50 0 JIAARO COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCc3ccccc3C[NH+]3CCCC3)c2)cc1 ZINC000013121340 556337246 /nfs/dbraw/zinc/33/72/46/556337246.db2.gz GEROKHKZBKLWSJ-UHFFFAOYSA-N 1 0 493.629 4.330 50 0 JIAARO CC[NH+]1CCN(c2ccc(NC(=O)CCn3c(=S)[nH]nc3-c3ccc(C)cc3)c(C)c2)CC1 ZINC000029375995 556351442 /nfs/dbraw/zinc/35/14/42/556351442.db2.gz BTPKMTOLYAODHL-UHFFFAOYSA-N 1 0 464.639 4.395 50 0 JIAARO CC[NH+](CC)CCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@@H]1c1ccc(O)c(OC)c1 ZINC000032623551 556453397 /nfs/dbraw/zinc/45/33/97/556453397.db2.gz PKALMQPMJUFVEI-QFIPXVFZSA-N 1 0 470.953 4.438 50 0 JIAARO Cc1sc2nc(CSc3ccc(Cl)cc3)nc(NCC[NH2+][C@@H]3CCS(=O)(=O)C3)c2c1C ZINC000032809990 556500182 /nfs/dbraw/zinc/50/01/82/556500182.db2.gz MELMAALIJNIDCH-MRXNPFEDSA-N 1 0 497.111 4.442 50 0 JIAARO Cc1cc2nc(C(F)(F)F)c(=O)n([C@@H](C)C(=O)NCCC[N@H+](C)C3CCCCC3)c2cc1C ZINC000032945098 556559727 /nfs/dbraw/zinc/55/97/27/556559727.db2.gz QSPSUPPCRNCVRT-KRWDZBQOSA-N 1 0 466.548 4.364 50 0 JIAARO CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000008584803 562940724 /nfs/dbraw/zinc/94/07/24/562940724.db2.gz FOPHPECKRXBLJS-QHCPKHFHSA-N 1 0 450.535 4.006 50 0 JIAARO Cc1cc(C(=O)NCCC[NH+]2CCN(c3cc(Cl)ccc3C)CC2)n(-c2ccccc2)n1 ZINC000008671931 562949710 /nfs/dbraw/zinc/94/97/10/562949710.db2.gz QMSBNHQGBWJGQW-UHFFFAOYSA-N 1 0 452.002 4.085 50 0 JIAARO C[N@H+](Cc1cccc(OCCNC(=O)c2ccc3c(c2)OCO3)c1)Cc1cccc2cccnc21 ZINC000014998873 563011197 /nfs/dbraw/zinc/01/11/97/563011197.db2.gz ATUFVPYPBMEOTD-UHFFFAOYSA-N 1 0 469.541 4.404 50 0 JIAARO COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](Cc4ccccc4)CC3)cc2)c1 ZINC000057251250 569595024 /nfs/dbraw/zinc/59/50/24/569595024.db2.gz BGUNEFCEKJFZJH-UHFFFAOYSA-N 1 0 490.629 4.153 50 0 JIAARO CC[NH+]1CCN(c2ccc(Cl)cc2NC(=O)Cc2csc(NC(=O)c3cccs3)n2)CC1 ZINC000008709503 569595484 /nfs/dbraw/zinc/59/54/84/569595484.db2.gz RQCIRLVZVMBMNG-UHFFFAOYSA-N 1 0 490.054 4.433 50 0 JIAARO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)c1ccc2c(c1)NC(=O)CS2 ZINC000057332161 569598919 /nfs/dbraw/zinc/59/89/19/569598919.db2.gz JRCJPGVAZAISMO-UHFFFAOYSA-N 1 0 458.587 4.305 50 0 JIAARO COc1ccc(Cl)cc1C(=O)N1CCC[C@@H]1C(=O)NC[C@H](c1ccc(C)cc1)[NH+]1CCCC1 ZINC000058147961 569602135 /nfs/dbraw/zinc/60/21/35/569602135.db2.gz MBHMZDTWMGQOHC-DHIUTWEWSA-N 1 0 470.013 4.215 50 0 JIAARO COc1cccc(C(=O)[C@@H]2[C@H]3CCC[N@@H+]3[C@@]3(c4cccc(C)c4NC3=O)[C@]23c2ccccc2NC3=O)c1 ZINC000061999496 569609930 /nfs/dbraw/zinc/60/99/30/569609930.db2.gz GFPWAQIHWBGSEM-XSHKJCDBSA-N 1 0 493.563 4.018 50 0 biogenic JIAARO Clc1cccc(N2CC[NH+](CCNc3nc4ccccc4c4nc(-c5cccnc5)nn43)CC2)c1 ZINC000063494564 569615353 /nfs/dbraw/zinc/61/53/53/569615353.db2.gz XHMRDNIMNOKUOK-UHFFFAOYSA-N 1 0 484.995 4.227 50 0 JIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1cccc(Cn2c(=O)c3cccn3c3cccnc32)c1 ZINC000033012122 569617362 /nfs/dbraw/zinc/61/73/62/569617362.db2.gz FHWXOYPFVKOFAG-UHFFFAOYSA-N 1 0 491.595 4.092 50 0 JIAARO C[C@H](CCNC(=O)CN(C)c1nn2c(nc(-c3ccccc3)c2NC(C)(C)C)s1)[NH+]1CCCC1 ZINC000064704491 569624961 /nfs/dbraw/zinc/62/49/61/569624961.db2.gz NRLKNEOKYRLVHO-GOSISDBHSA-N 1 0 483.686 4.095 50 0 JIAARO COc1cccc(N2CC[NH+](C[C@H]3CN(C(=O)C(C)(C)C)C[C@@H]3c3cccc(F)c3)CC2)c1 ZINC000034698451 569647775 /nfs/dbraw/zinc/64/77/75/569647775.db2.gz ZMVKVXQDYBYHMZ-SQJMNOBHSA-N 1 0 453.602 4.245 50 0 JIAARO O=C(NCCC[NH+]1CCN(c2ccccc2)CC1)c1ccc(-c2noc(-c3ccccc3)n2)s1 ZINC000065063036 569656289 /nfs/dbraw/zinc/65/62/89/569656289.db2.gz PVMRQNOQWPVNHQ-UHFFFAOYSA-N 1 0 473.602 4.407 50 0 JIAARO CCCN(Cc1c(C)nn(-c2ccccc2)c1N1CC[NH+](C)CC1)C(=O)NC1CCCCC1 ZINC000034831351 569664116 /nfs/dbraw/zinc/66/41/16/569664116.db2.gz DGNKRYVLNTYBKW-UHFFFAOYSA-N 1 0 452.647 4.187 50 0 JIAARO CC(C)c1ccc(-c2cc3c(=O)n(CCC(=O)N4CC[NH+](C5CCCCC5)CC4)ccn3n2)cc1 ZINC000067262338 569683022 /nfs/dbraw/zinc/68/30/22/569683022.db2.gz FXXTWJCDMIVEFE-UHFFFAOYSA-N 1 0 475.637 4.153 50 0 JIAARO CC[NH+]1CCC2(CC1)N=C(SCC(=O)Nc1cccc(OC)c1)C(c1ccc(OC)cc1)=N2 ZINC000035372950 569683496 /nfs/dbraw/zinc/68/34/96/569683496.db2.gz ITZPXIYNLYJDDF-UHFFFAOYSA-N 1 0 466.607 4.089 50 0 JIAARO COc1ccc2c(c1)C(=Cc1ccc3c(C=Cc4ccc(N5CC[NH+](C)CC5)nc4)n[nH]c3c1)C(=O)N2 ZINC000068250882 569691134 /nfs/dbraw/zinc/69/11/34/569691134.db2.gz GBUDRABUNBYJKG-WWAWLHJKSA-N 1 0 492.583 4.381 50 0 JIAARO CCOc1cc(Br)c(CC(=O)Nc2cccc(CN3CC[NH+](C)CC3)c2)cc1OCC ZINC000068766876 569692078 /nfs/dbraw/zinc/69/20/78/569692078.db2.gz AVXVGXGGKXGLRP-UHFFFAOYSA-N 1 0 490.442 4.175 50 0 JIAARO Cc1c2cc(C)ccc2oc1-c1nnc(C(=O)NCCCN2CCC([NH+]3CCCCC3)CC2)o1 ZINC000035426606 569693842 /nfs/dbraw/zinc/69/38/42/569693842.db2.gz CBBZVPXYZPHUNV-UHFFFAOYSA-N 1 0 465.598 4.170 50 0 JIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)[C@H]1CCCN(c2ncc(-c3ccc(F)cc3)cn2)C1 ZINC000035455095 569697733 /nfs/dbraw/zinc/69/77/33/569697733.db2.gz GCGJZXPYUYBBSG-QHCPKHFHSA-N 1 0 473.596 4.280 50 0 JIAARO CC[NH+](CC)CCn1c2ccccc2nc1NC(=O)c1ccc(NC(=O)c2ccccc2)cc1 ZINC000071838356 569698890 /nfs/dbraw/zinc/69/88/90/569698890.db2.gz WJSOCVZKLIDUSA-UHFFFAOYSA-N 1 0 455.562 4.883 50 0 JIAARO Cn1cc(C[NH+]2CCC(C(=O)N3CCN(c4ccccc4)CC3)CC2)c2cc(Cl)ccc21 ZINC000035562274 569704756 /nfs/dbraw/zinc/70/47/56/569704756.db2.gz LCKYNBHRGXLJNH-UHFFFAOYSA-N 1 0 451.014 4.393 50 0 JIAARO Cc1c(C(=O)Nc2ccccc2C[N@@H+]2CCC[C@@H](C(N)=O)C2)sc2nc(C3CC3)nc(C)c12 ZINC000078720337 569706535 /nfs/dbraw/zinc/70/65/35/569706535.db2.gz MJXKJSAJFXOHBO-GOSISDBHSA-N 1 0 463.607 4.135 50 0 JIAARO CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCC[N@H+](CC3CCCCC3)CC2)cc1 ZINC000083869609 569708706 /nfs/dbraw/zinc/70/87/06/569708706.db2.gz PXDSMUADUOFDOG-UHFFFAOYSA-N 1 0 469.651 4.240 50 0 JIAARO Cc1cccc(Cl)c1S(=O)(=O)Oc1cccc(CN(CC[NH+](C)C)C(=O)C2CCC2)c1 ZINC000085405095 569710217 /nfs/dbraw/zinc/71/02/17/569710217.db2.gz ZGIUKRNQCKEABP-UHFFFAOYSA-N 1 0 465.015 4.106 50 0 JIAARO Cc1ccc(CN(CCc2ccccc2)C(=O)CN(CC[NH+]2CCCCC2)C(=O)NC(C)(C)C)o1 ZINC000035809417 569712377 /nfs/dbraw/zinc/71/23/77/569712377.db2.gz NGXCFDNBEJYSPA-UHFFFAOYSA-N 1 0 482.669 4.455 50 0 JIAARO CC(C)CNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](CCOc3ccccc3)C[C@H]12 ZINC000035908098 569723805 /nfs/dbraw/zinc/72/38/05/569723805.db2.gz TWAAQJYFTSRTQK-LADGPHEKSA-N 1 0 475.555 4.220 50 0 JIAARO CCCC(=O)OC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)noc1N1CCCCC1)CC1CC1 ZINC000036313051 569760613 /nfs/dbraw/zinc/76/06/13/569760613.db2.gz QBNZBVQHGPHJGK-QFIPXVFZSA-N 1 0 455.599 4.248 50 0 JIAARO Cc1ccc(S(=O)(=O)N2c3ccccc3[C@H](N3CC[NH+](C)CC3)/C2=C/COc2ccccc2)cc1 ZINC000100564081 569764772 /nfs/dbraw/zinc/76/47/72/569764772.db2.gz XSTOZHPYWKLDNT-TXSSFMROSA-N 1 0 489.641 4.455 50 0 JIAARO Cc1nn(-c2ccccc2)c(Oc2ccccc2F)c1C[N@H+](CC(C)C)C[C@@H](O)CN1CCOCC1 ZINC000036345980 569768607 /nfs/dbraw/zinc/76/86/07/569768607.db2.gz BXRQZBYMQLUKBL-DEOSSOPVSA-N 1 0 496.627 4.263 50 0 JIAARO COCCN(C[C@H]1C[N@H+](Cc2cc(OC)cc(OC)c2)C[C@@H]1c1cccc(F)c1)C(=O)C(C)C ZINC000037524132 569793002 /nfs/dbraw/zinc/79/30/02/569793002.db2.gz FWTWQTAIOQUQJT-ATIYNZHBSA-N 1 0 472.601 4.190 50 0 JIAARO Cc1ccc2c(c1)[C@@H]1C[N@@H+](C)CC[C@@H]1N2C(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)c1 ZINC000102160874 569810322 /nfs/dbraw/zinc/81/03/22/569810322.db2.gz LYXSFLCWFCQCPE-MVWZBQRNSA-N 1 0 481.662 4.110 50 0 JIAARO Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)N3CCC[N@H+](CC4CCCCC4)CC3)CC2)c(C)c1 ZINC000039563714 569810870 /nfs/dbraw/zinc/81/08/70/569810870.db2.gz YQJJZZIXKMBUHP-UHFFFAOYSA-N 1 0 489.726 4.127 50 0 JIAARO CC[N@@H+]1CCC[C@H]1CNC(=S)Nc1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1C ZINC000040051264 569815009 /nfs/dbraw/zinc/81/50/09/569815009.db2.gz FBVWDCMDDXQTLX-SFHVURJKSA-N 1 0 467.060 4.220 50 0 JIAARO CC[NH+]1CCN(CCCNC(=O)c2cn(Cc3ccccc3)nc2-c2ccc(Cl)cc2)CC1 ZINC000040089506 569815960 /nfs/dbraw/zinc/81/59/60/569815960.db2.gz HHRSZUITPOZXFX-UHFFFAOYSA-N 1 0 466.029 4.009 50 0 JIAARO COC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC[NH+]3CCCCC3)N2[C@@H]1c1ccccc1Cl ZINC000102746851 569820146 /nfs/dbraw/zinc/82/01/46/569820146.db2.gz DCIWNWIMOWXTMW-JOCHJYFZSA-N 1 0 489.041 4.080 50 0 JIAARO CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2Cl)N2C(CC(=O)N3CCN(C)CC3)=CSC2=N1 ZINC000103232206 569833969 /nfs/dbraw/zinc/83/39/69/569833969.db2.gz HIMPAGZQHISGIH-QFIPXVFZSA-N 1 0 489.041 4.031 50 0 JIAARO COC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCC[N@H+](C)CC3)N2[C@@H]1c1ccc(C(C)C)cc1 ZINC000103292868 569834276 /nfs/dbraw/zinc/83/42/76/569834276.db2.gz LWMPAJYQKGQEAR-XMMPIXPASA-N 1 0 482.650 4.112 50 0 JIAARO Cc1cccc(OC[C@H]2c3ccsc3CCN2C(=O)C[N@H+](C[C@@H](O)COC(C)C)CC2CC2)c1 ZINC000105004321 569849670 /nfs/dbraw/zinc/84/96/70/569849670.db2.gz SHFWKKWZFIASQA-RDGATRHJSA-N 1 0 486.678 4.059 50 0 JIAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C[C@H](O)COCC(C)C ZINC000105004634 569849868 /nfs/dbraw/zinc/84/98/68/569849868.db2.gz QZRYXBNOHVKRHD-XUZZJYLKSA-N 1 0 492.657 4.138 50 0 JIAARO Cc1ccccc1[C@H]1c2ccsc2CC[N@H+]1CCC(=O)N1CCN(C(=O)C(C)C)[C@@H](C)C1 ZINC000105060667 569852581 /nfs/dbraw/zinc/85/25/81/569852581.db2.gz BBOJLIACUXBVRX-CPJSRVTESA-N 1 0 453.652 4.109 50 0 JIAARO C[C@@H]1C[C@@H](C)C[NH+](CCCN2C(=O)c3cc4sccc4n3C[C@]2(C)C(=O)NC2CCCC2)C1 ZINC000106403250 569854156 /nfs/dbraw/zinc/85/41/56/569854156.db2.gz YDVPXSSJXISZMQ-LJKQEARRSA-N 1 0 470.683 4.344 50 0 JIAARO Cc1ccccc1[C@@H]1c2ccsc2CC[N@H+]1CCC(=O)N1CCN(C(=O)c2ccco2)[C@@H](C)C1 ZINC000169679465 569869691 /nfs/dbraw/zinc/86/96/91/569869691.db2.gz LWMHITUXBAWDED-RXFWQSSRSA-N 1 0 477.630 4.360 50 0 JIAARO Cc1cccc(OC[C@@H]2c3ccsc3CCN2C(=O)C[N@@H+](C[C@@H](O)COCC(C)C)C2CC2)c1 ZINC000169679452 569869776 /nfs/dbraw/zinc/86/97/76/569869776.db2.gz IQXRCXMWGRDDHO-RCZVLFRGSA-N 1 0 486.678 4.059 50 0 JIAARO Cc1nc(Nc2cnn(C3CC[NH2+]CC3)c2)nc2c1N(C)C(=O)c1cc3ccccc3cc1N2C ZINC000214463354 569876703 /nfs/dbraw/zinc/87/67/03/569876703.db2.gz CHSDJDLAKKAWCI-UHFFFAOYSA-N 1 0 468.565 4.161 50 0 in-vitro JIAARO CC[NH+](CC)[C@H](CNC(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1)c1ccsc1 ZINC000245224988 570054847 /nfs/dbraw/zinc/05/48/47/570054847.db2.gz JUYLTHWTUZNFHE-XMSQKQJNSA-N 1 0 463.669 4.124 50 0 JIAARO CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)C[C@H]1CCCO1 ZINC000245279908 570061692 /nfs/dbraw/zinc/06/16/92/570061692.db2.gz JMWGEZRDULPJMT-ISKFKSNPSA-N 1 0 483.584 4.397 50 0 JIAARO COc1cc(NC(=O)CN2CCC[C@H]2[C@H]2CCC[N@@H+]2Cc2ccccc2)c(OC)cc1Cl ZINC000247830125 570069947 /nfs/dbraw/zinc/06/99/47/570069947.db2.gz HEAOYAYVMKWMSK-YADHBBJMSA-N 1 0 458.002 4.425 50 0 JIAARO CCN(C)C(=O)[C@@H]1CCC[N@H+](Cc2nc3ccccc3n2-c2ccc(Br)cc2)C1 ZINC000247943994 570071365 /nfs/dbraw/zinc/07/13/65/570071365.db2.gz ANPFKNVRBMHPOO-QGZVFWFLSA-N 1 0 455.400 4.478 50 0 JIAARO COc1ccc(OC)c(NC(=O)[C@@H]2C[C@@H](CC(C)C)[NH2+][C@]23C(=O)Nc2c3cc(C)cc2Cl)c1 ZINC000248335801 570077935 /nfs/dbraw/zinc/07/79/35/570077935.db2.gz NQBXAZUVKPFFEI-DZQNVJDRSA-N 1 0 471.985 4.476 50 0 JIAARO CCc1ccc(N2CCN(C(=O)[C@H]3CCC[N@@H+](Cc4nc5ccccc5n4CC)C3)CC2)cc1 ZINC000249683569 570078437 /nfs/dbraw/zinc/07/84/37/570078437.db2.gz DAIRJJIZJJOTSC-QHCPKHFHSA-N 1 0 459.638 4.179 50 0 JIAARO CCn1c(C[N@@H+]2CCC[C@@H](C(=O)N3CCN(c4ccc(C)c(C)c4)CC3)C2)nc2ccccc21 ZINC000249691185 570078547 /nfs/dbraw/zinc/07/85/47/570078547.db2.gz LHDGUAIEUFSZOP-HSZRJFAPSA-N 1 0 459.638 4.234 50 0 JIAARO FC(F)(F)c1cccc(N2CC[NH+](C3CCN(C[C@@H]4COc5ccccc5O4)CC3)CC2)c1 ZINC000252495200 570082088 /nfs/dbraw/zinc/08/20/88/570082088.db2.gz ONFGVUVTQXNLMD-JOCHJYFZSA-N 1 0 461.528 4.132 50 0 JIAARO Clc1ccc(Cn2nc(C[NH2+]CCCN3CCOCC3)c(-c3ccccc3)n2)cc1Cl ZINC000261491658 570169875 /nfs/dbraw/zinc/16/98/75/570169875.db2.gz BIXZDSXTNZCXCV-UHFFFAOYSA-N 1 0 460.409 4.112 50 0 JIAARO COc1ccccc1CN1CC[NH+](C2CCN(c3ccc(C(=O)NC4CCCC4)cc3)CC2)CC1 ZINC000299760022 570174540 /nfs/dbraw/zinc/17/45/40/570174540.db2.gz PQISHWQWGXDHLC-UHFFFAOYSA-N 1 0 476.665 4.154 50 0 JIAARO CC[NH+](CC)[C@H]1CCN(Cc2ccc3c(n2)sc(C(=O)OC)c3NC(=O)c2ccccc2)C1 ZINC000299787208 570176778 /nfs/dbraw/zinc/17/67/78/570176778.db2.gz PTKMWAGIEXZEGW-IBGZPJMESA-N 1 0 466.607 4.251 50 0 JIAARO COc1cccc(Cn2c3cc(F)ccc3cc(C[NH2+]C[C@@H]3COc4ccccc4O3)c2=O)c1 ZINC000299789439 570176998 /nfs/dbraw/zinc/17/69/98/570176998.db2.gz XCXFCKBVNQVTIZ-HSZRJFAPSA-N 1 0 460.505 4.127 50 0 JIAARO CCCC[NH+](CCCC)CCCN1CC(=O)N2[C@@H](Cc3c4ccccc4[nH]c3C2(C)C)C1=O ZINC000002106961 194156926 /nfs/dbraw/zinc/15/69/26/194156926.db2.gz JVIMPGGISOZUKM-QHCPKHFHSA-N 1 0 452.643 4.291 50 0 biogenic JIAARO CCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CC[NH+](CC)CC)cc1OC ZINC000002436622 194161318 /nfs/dbraw/zinc/16/13/18/194161318.db2.gz UUCRNNGOHQXVHM-DEOSSOPVSA-N 1 0 464.562 4.477 50 0 JIAARO C[N@H+](CCCNC(=O)CN1C(=O)/C(=C\c2cccc(F)c2)Oc2ccccc21)C1CCCCC1 ZINC000003057098 194221421 /nfs/dbraw/zinc/22/14/21/194221421.db2.gz FPMAIISPYOCBFW-XIEYBQDHSA-N 1 0 465.569 4.363 50 0 JIAARO COCCNC1=C(c2nc3ccccc3s2)[C@@H]([NH3+])[C@H](C(=O)c2ccc(OC(F)F)cc2)S1 ZINC000003312379 194277205 /nfs/dbraw/zinc/27/72/05/194277205.db2.gz ZUKRJEVWFJITDR-IEBWSBKVSA-N 1 0 477.558 4.128 50 0 JIAARO C[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3cccc4c(Br)cccc34)cc2)CC1 ZINC000004395696 194388895 /nfs/dbraw/zinc/38/88/95/194388895.db2.gz GRBQBQLZAXYJIA-UHFFFAOYSA-N 1 0 483.435 4.481 50 0 JIAARO CCOc1cc(C(=O)Nc2cc(C(=O)OC)ccc2N2CC[NH+](CC)CC2)cc(OCC)c1OCC ZINC000009907992 195018780 /nfs/dbraw/zinc/01/87/80/195018780.db2.gz FTXCQMXIYFYTCU-UHFFFAOYSA-N 1 0 499.608 4.064 50 0 JIAARO Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)NCc1ccccc1C[NH+](C)C ZINC000009917495 195023034 /nfs/dbraw/zinc/02/30/34/195023034.db2.gz TYRRERYQQDBPFZ-UHFFFAOYSA-N 1 0 458.484 4.069 50 0 JIAARO Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)NC[C@H](c3cccc(F)c3)[NH+](C)C)cc2)c1 ZINC000012731291 195098752 /nfs/dbraw/zinc/09/87/52/195098752.db2.gz RDIQRUOTXSQUIY-HSZRJFAPSA-N 1 0 469.582 4.276 50 0 JIAARO Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)NC[C@H](c1cccs1)[NH+]1CCC(C)CC1 ZINC000012759194 195109873 /nfs/dbraw/zinc/10/98/73/195109873.db2.gz PEMSZZJZTYRATN-GOSISDBHSA-N 1 0 494.587 4.343 50 0 JIAARO COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)N2CCN(c3cc[nH+]cc3)CC2)cc1 ZINC000012762765 195111672 /nfs/dbraw/zinc/11/16/72/195111672.db2.gz OVSCJDGPSCSAJS-FMIVXFBMSA-N 1 0 465.557 4.305 50 0 JIAARO Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC[C@H](c3cccc(F)c3)[NH+](C)C)c2)cc1F ZINC000012772605 195118647 /nfs/dbraw/zinc/11/86/47/195118647.db2.gz LZENRQYVTZGJRI-HSZRJFAPSA-N 1 0 473.545 4.107 50 0 JIAARO Cc1ccc([C@@H]([NH2+]CC(=O)N2CCN(CC(=O)Nc3c(C)cccc3C)CC2)c2cccs2)cc1 ZINC000012905760 195179608 /nfs/dbraw/zinc/17/96/08/195179608.db2.gz RFNHONDNTOGJSW-MUUNZHRXSA-N 1 0 490.673 4.135 50 0 JIAARO CCC[NH+]1CCN(CCCNC(=O)[C@@H]2c3ccccc3C(=O)N(CC(C)C)[C@@H]2c2cccs2)CC1 ZINC000020904352 195244197 /nfs/dbraw/zinc/24/41/97/195244197.db2.gz GSVSIQXJLGPQEP-CLJLJLNGSA-N 1 0 496.721 4.219 50 0 JIAARO Cc1cccc(-n2ncc(C(=O)NCCCN3CCC([NH+]4CCCCC4)CC3)c2-n2cccc2)c1 ZINC000020980159 195258834 /nfs/dbraw/zinc/25/88/34/195258834.db2.gz ABPPCAWSKNJSPV-UHFFFAOYSA-N 1 0 474.653 4.042 50 0 JIAARO Cc1ccc(Cl)cc1N1CC[NH+](CCCNC(=O)COCc2cc(-c3cccs3)on2)CC1 ZINC000021528195 195306160 /nfs/dbraw/zinc/30/61/60/195306160.db2.gz IUIQLHCCGAPVEA-UHFFFAOYSA-N 1 0 489.041 4.210 50 0 JIAARO CC[NH+](CC)CCCNC(=O)C1CCN(C(=O)NCc2cccc(Oc3ccccc3)c2)CC1 ZINC000058159750 195368490 /nfs/dbraw/zinc/36/84/90/195368490.db2.gz QJSSXTMDKFHTMM-UHFFFAOYSA-N 1 0 466.626 4.249 50 0 JIAARO Cc1cccc(Cl)c1S(=O)(=O)Oc1ccc(CN(CC[NH+](C)C)C(=O)NC(C)(C)C)cc1 ZINC000096289413 130036087 /nfs/dbraw/zinc/03/60/87/130036087.db2.gz PQBKTMSVMIORKE-UHFFFAOYSA-N 1 0 482.046 4.288 50 0 JIAARO CCC[NH+]1CCN(c2ncnc3sc(C(=O)N4CCN(c5cccc(C)c5)[C@@H](C)C4)c(C)c32)CC1 ZINC000033048401 519860696 /nfs/dbraw/zinc/86/06/96/519860696.db2.gz GCIPYYYEALCFDR-FQEVSTJZSA-N 1 0 492.693 4.191 50 0 JIAARO CCOC[C@H](O)C[N@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1 ZINC000036306349 520151861 /nfs/dbraw/zinc/15/18/61/520151861.db2.gz GLCOHEAKIAOAIB-JOCHJYFZSA-N 1 0 453.583 4.034 50 0 JIAARO CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1)C[C@@H]1CCCO1 ZINC000036305607 520154840 /nfs/dbraw/zinc/15/48/40/520154840.db2.gz OTYXDKPKHYRVPC-RDGATRHJSA-N 1 0 495.620 4.266 50 0 JIAARO CCCCN(C)C(=O)c1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ccc1N1CC[NH2+]CC1 ZINC000033121240 520393517 /nfs/dbraw/zinc/39/35/17/520393517.db2.gz JLLRXEZXTDUKHR-UHFFFAOYSA-N 1 0 486.682 4.067 50 0 JIAARO CC[NH+](CC)CCN(C)C(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C1CC1 ZINC000012452882 520638864 /nfs/dbraw/zinc/63/88/64/520638864.db2.gz HIKZHGSGHOTYSM-UHFFFAOYSA-N 1 0 458.610 4.109 50 0 JIAARO CCC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)CC1CC1 ZINC000036309554 520798749 /nfs/dbraw/zinc/79/87/49/520798749.db2.gz KSPOAOFVXHDJFI-QPPBQGQZSA-N 1 0 456.652 4.434 50 0 JIAARO CC1=C(C(=O)Nc2ccc(Cl)cc2C(=O)N2CCC([NH+]3CCCCC3)CC2)SCCO1 ZINC000020514223 520802831 /nfs/dbraw/zinc/80/28/31/520802831.db2.gz BDSPPAYYLCTVJI-UHFFFAOYSA-N 1 0 464.031 4.364 50 0 JIAARO CC[C@H](C[N@H+](C)Cc1ccccc1)NC(=O)c1nnc(C(=O)Nc2cccc(Cl)c2)s1 ZINC000033060384 522167593 /nfs/dbraw/zinc/16/75/93/522167593.db2.gz CBWXPSOCMALAAZ-QGZVFWFLSA-N 1 0 457.987 4.084 50 0 JIAARO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl ZINC000033131364 523020006 /nfs/dbraw/zinc/02/00/06/523020006.db2.gz CECLSBBWZUNIQO-IBGZPJMESA-N 1 0 470.079 4.289 50 0 JIAARO COCCCNC(=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)C[N@H+](Cc2ccccc2)C1 ZINC000014747320 523354730 /nfs/dbraw/zinc/35/47/30/523354730.db2.gz OCFIXDGWZFGIRS-LEWJYISDSA-N 1 0 464.528 4.375 50 0 JIAARO COCCCNc1ncnc2sc(C(=O)NC[C@H](c3ccccc3)[NH+]3CCCCC3)c(C)c21 ZINC000012281619 523382215 /nfs/dbraw/zinc/38/22/15/523382215.db2.gz WFTZLTLKMQOWAA-HXUWFJFHSA-N 1 0 467.639 4.405 50 0 JIAARO COCC[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1)C[C@@H](O)COC(C)C ZINC000036305987 523735991 /nfs/dbraw/zinc/73/59/91/523735991.db2.gz WHGJLGKMWKYAJO-JOCHJYFZSA-N 1 0 483.609 4.122 50 0 JIAARO COCCN1C(=O)N(CCCc2cccnc2)C(=O)C12CC[NH+](Cc1cc3ccccc3s1)CC2 ZINC000014731635 523800956 /nfs/dbraw/zinc/80/09/56/523800956.db2.gz IKIDFWBJWWIPPV-UHFFFAOYSA-N 1 0 492.645 4.174 50 0 JIAARO COc1ccc(CCn2cnc3sc4c(c3c2=O)CC[C@H]([NH2+]C2Cc3ccccc3C2)C4)cc1 ZINC000014956536 523987603 /nfs/dbraw/zinc/98/76/03/523987603.db2.gz IHPPUVCDDLZYPT-NRFANRHFSA-N 1 0 471.626 4.324 50 0 JIAARO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)[C@@H](C1CCCC1)N1CCN(C(=O)c2ccccc2Cl)CC1 ZINC000036256835 524103746 /nfs/dbraw/zinc/10/37/46/524103746.db2.gz OVAKCEBGXRURCR-PXDATVDWSA-N 1 0 489.104 4.037 50 0 JIAARO C[C@H](CCNC(=O)c1ccc2ccnc(N3CCN(c4ccccc4)CC3)c2c1)[NH+]1CCCC1 ZINC000065002563 524191707 /nfs/dbraw/zinc/19/17/07/524191707.db2.gz WDRNEMOIFDUYCQ-JOCHJYFZSA-N 1 0 457.622 4.166 50 0 JIAARO C[C@H](CNC(=O)c1ccncc1)Oc1cccc(C[NH+]2CCN(c3cccc(Cl)c3)CC2)c1 ZINC000014978246 524470355 /nfs/dbraw/zinc/47/03/55/524470355.db2.gz USOZRTSFBJMWSS-HXUWFJFHSA-N 1 0 464.997 4.255 50 0 JIAARO C[C@H](Cc1cncs1)[NH2+]C1CCN(c2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1 ZINC000012244902 524765844 /nfs/dbraw/zinc/76/58/44/524765844.db2.gz PTKFTHXXHNJLCN-GOSISDBHSA-N 1 0 456.637 4.134 50 0 JIAARO COc1ccc(OC)c(C[NH+]2CCC(O)(c3ccc4oc(C(=O)N5CCSCC5)cc4c3)CC2)c1 ZINC000014992370 524825424 /nfs/dbraw/zinc/82/54/24/524825424.db2.gz MAXXLTAGECRHSO-UHFFFAOYSA-N 1 0 496.629 4.123 50 0 JIAARO Cc1ccc(OC[C@H]2c3ccsc3CCN2C(=O)C[N@H+](CC(C)C)C[C@H](O)COC(C)C)cc1 ZINC000036309094 525441261 /nfs/dbraw/zinc/44/12/61/525441261.db2.gz JHTRXDIXZHKHOX-DHLKQENFSA-N 1 0 488.694 4.305 50 0 JIAARO Cc1c(C(=O)N2CC[NH+]([C@H]3CCc4ccccc4C3)CC2)cnn1-c1nccc(-c2ccccc2F)n1 ZINC000014953292 525584722 /nfs/dbraw/zinc/58/47/22/525584722.db2.gz RICQQFODQNPJDD-QHCPKHFHSA-N 1 0 496.590 4.092 50 0 JIAARO COc1cccc(C(=O)N2CCC([C@H](Cc3ccccc3)[N@H+](C)Cc3cn(C)nc3C)CC2)c1 ZINC000014991280 525796853 /nfs/dbraw/zinc/79/68/53/525796853.db2.gz KGOCNFBTLBJXBZ-MHZLTWQESA-N 1 0 460.622 4.333 50 0 JIAARO COc1cccc(C[N@H+](C[C@H](O)COc2ccccc2)C[C@H]2CC(c3ccc(F)cc3)=NO2)c1 ZINC000036146859 525924865 /nfs/dbraw/zinc/92/48/65/525924865.db2.gz WYVSJIRABXPAHG-JYFHCDHNSA-N 1 0 464.537 4.269 50 0 JIAARO COc1cccc(OC[C@@H](O)C[NH2+]C2CCN(c3ccc(NC(=O)c4ccccc4F)cc3)CC2)c1 ZINC000014980650 526234088 /nfs/dbraw/zinc/23/40/88/526234088.db2.gz AMEPSFIGDIGKKP-QHCPKHFHSA-N 1 0 493.579 4.085 50 0 JIAARO C[C@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc(NC(=O)c2nnc(COc3ccccc3)s2)cc1 ZINC000033027994 526247389 /nfs/dbraw/zinc/24/73/89/526247389.db2.gz ZZYRKPSABBVZTO-IBGZPJMESA-N 1 0 493.633 4.364 50 0 JIAARO O=C(NCC[NH+]1CCCCC1)C1CCN(c2ncccc2-c2nc(-c3cccc(Cl)c3)no2)CC1 ZINC000035461715 526305884 /nfs/dbraw/zinc/30/58/84/526305884.db2.gz XIKGODILNJHYAO-UHFFFAOYSA-N 1 0 495.027 4.271 50 0 JIAARO O=C(CCC(=O)N1Cc2ccccc2Oc2ncccc21)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000021532613 526383247 /nfs/dbraw/zinc/38/32/47/526383247.db2.gz ILYGNVVCVGGWAD-UHFFFAOYSA-N 1 0 470.573 4.282 50 0 JIAARO c1cc(CN2CCN(c3ccccc3)CC2)n(-c2nnc(N3CC[NH+](C4CCCCC4)CC3)s2)c1 ZINC000008597325 526424830 /nfs/dbraw/zinc/42/48/30/526424830.db2.gz ZBSJUTJVNDVAFJ-UHFFFAOYSA-N 1 0 491.709 4.106 50 0 JIAARO Cc1nc(-c2ccccc2Cl)nc2sc(C(=O)N3CCOCC3)c(OCCC[NH+](C)C)c21 ZINC000012408188 526606532 /nfs/dbraw/zinc/60/65/32/526606532.db2.gz GFRHSKYRTQFHKH-UHFFFAOYSA-N 1 0 475.014 4.123 50 0 JIAARO O=C(NCc1cccnc1)c1cc2cc(C3(O)CC[NH+](C/C=C/c4ccco4)CC3)ccc2o1 ZINC000014984640 526768837 /nfs/dbraw/zinc/76/88/37/526768837.db2.gz LAPZIUVDLFDHMP-GORDUTHDSA-N 1 0 457.530 4.348 50 0 JIAARO O=C1C[C@H](N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1ccccc1Cl ZINC000022790434 527027465 /nfs/dbraw/zinc/02/74/65/527027465.db2.gz BTUOPULVRLMQFF-DEOSSOPVSA-N 1 0 459.977 4.379 50 0 JIAARO O=C(Cc1n[nH]c(=O)c2ccccc12)NCc1ccccc1-c1ccc(C[NH+]2CCCC2)cc1 ZINC000026402373 527339317 /nfs/dbraw/zinc/33/93/17/527339317.db2.gz ZYOZLPITXHACMH-UHFFFAOYSA-N 1 0 452.558 4.045 50 0 JIAARO Cc1nn(C)cc1C[N@H+](C)[C@@H](Cc1ccc(F)cc1)C1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 ZINC000014888320 527691840 /nfs/dbraw/zinc/69/18/40/527691840.db2.gz RQDSZKNUASIRCT-VWLOTQADSA-N 1 0 492.595 4.192 50 0 JIAARO COC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CC[NH+]1CCN(c2cc(Cl)ccc2C)CC1 ZINC000002393129 554180168 /nfs/dbraw/zinc/18/01/68/554180168.db2.gz NCOWFDXOPOPBNM-UHFFFAOYSA-N 1 0 472.948 4.206 50 0 JIAARO CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)NC[C@H](c2ccc(OC)cc2)[NH+](C)C)ccc1C ZINC000002665038 554278031 /nfs/dbraw/zinc/27/80/31/554278031.db2.gz IVQSGGUYZDOQHM-RUZDIDTESA-N 1 0 495.645 4.252 50 0 JIAARO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc(CS(=O)(=O)Cc2ccc(Cl)cc2)o1 ZINC000008876916 554772050 /nfs/dbraw/zinc/77/20/50/554772050.db2.gz FNTUZDZZNKRCDD-FQEVSTJZSA-N 1 0 467.031 4.432 50 0 JIAARO O=c1cccc2n1C[C@@H]1C[C@H]2C[N@@H+](CCOc2ccc3c(c2)occ(-c2ccccc2)c3=O)C1 ZINC000008878413 554774069 /nfs/dbraw/zinc/77/40/69/554774069.db2.gz MYYFTXDEUWGRON-CTNGQTDRSA-N 1 0 454.526 4.120 50 0 biogenic JIAARO O=C(NC[C@@H](c1ccsc1)[NH+]1CCCCCC1)C(=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000008893374 554782277 /nfs/dbraw/zinc/78/22/77/554782277.db2.gz DKJGHTQZDSHHSJ-SFHVURJKSA-N 1 0 455.502 4.319 50 0 JIAARO CC[N@@H+]1CCC[C@H]1CNC(=O)c1ccc(-c2nc(CS(=O)(=O)c3ccc(C)cc3)c(C)o2)cc1 ZINC000009212133 554982789 /nfs/dbraw/zinc/98/27/89/554982789.db2.gz HOBQHZSUGLUZRW-QFIPXVFZSA-N 1 0 481.618 4.146 50 0 JIAARO Cc1cccc(N2CCN(C(=O)c3cnn(-c4ccc(F)cc4)c3C3CC[NH2+]CC3)CC2)c1C ZINC000009227399 555000205 /nfs/dbraw/zinc/00/02/05/555000205.db2.gz AEOLWKCLEBIENB-UHFFFAOYSA-N 1 0 461.585 4.058 50 0 JIAARO COc1ccccc1[C@H](CNC(=O)c1cccc(S(=O)(=O)N(C)C2CCCCC2)c1)[NH+]1CCCC1 ZINC000009254682 555030420 /nfs/dbraw/zinc/03/04/20/555030420.db2.gz QBWJZPOZNYKHDY-VWLOTQADSA-N 1 0 499.677 4.215 50 0 JIAARO Cc1ccc2c(c1)N(C(=O)CCC(=O)NCCC[NH+]1CCC(Cc3ccccc3)CC1)C[C@H](C)O2 ZINC000009287022 555060506 /nfs/dbraw/zinc/06/05/06/555060506.db2.gz JOBRTBXPALBZGF-QHCPKHFHSA-N 1 0 477.649 4.350 50 0 JIAARO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1cc(S(=O)(=O)NCc2ccco2)c(Cl)cc1Cl ZINC000009377524 555139152 /nfs/dbraw/zinc/13/91/52/555139152.db2.gz BLJGVAGTZBAXBP-OAHLLOKOSA-N 1 0 488.437 4.059 50 0 JIAARO Cc1c(C(=O)NCCC[N@H+](Cc2ccco2)C2CCCC2)sc2nc3n(c(=O)c12)CCCC3 ZINC000009405744 555165068 /nfs/dbraw/zinc/16/50/68/555165068.db2.gz IGPLKGCETNYWFD-UHFFFAOYSA-N 1 0 468.623 4.260 50 0 JIAARO COC(=O)Cc1c(C)c2cc(Cl)c3c(c2oc1=O)CN(C1CC[NH+](Cc2ccccc2)CC1)CO3 ZINC000009410486 555176857 /nfs/dbraw/zinc/17/68/57/555176857.db2.gz RZIXTRNBVUVUOP-UHFFFAOYSA-N 1 0 496.991 4.287 50 0 JIAARO Cc1ccc(OC[C@H](O)C[NH+]2CCC(CN3C(=O)c4cccc5cccc(c54)C3=O)CC2)cc1C ZINC000009434025 555204712 /nfs/dbraw/zinc/20/47/12/555204712.db2.gz WMRAZWDTLZRELG-HSZRJFAPSA-N 1 0 472.585 4.205 50 0 JIAARO CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OC[C@@H](O)C[NH+]3CCCCC3)cc21 ZINC000009444129 555216886 /nfs/dbraw/zinc/21/68/86/555216886.db2.gz SXMMRJILNBBTNA-QFIPXVFZSA-N 1 0 450.579 4.400 50 0 JIAARO C[NH+](C)CCCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nc2ccccc2c1=O ZINC000009507535 555292223 /nfs/dbraw/zinc/29/22/23/555292223.db2.gz NQJFDXRRRSKYLU-UHFFFAOYSA-N 1 0 465.406 4.386 50 0 JIAARO Cn1c(CC[NH+]2CCN(c3ccccn3)CC2)nc2cc(NC(=O)c3ccc(Cl)cc3)ccc21 ZINC000009510536 555300051 /nfs/dbraw/zinc/30/00/51/555300051.db2.gz PSIBSKHWQHLSCX-UHFFFAOYSA-N 1 0 474.996 4.239 50 0 JIAARO COc1ccc([C@H](CNC(=O)c2nccnc2-c2nc3ccccc3s2)[NH+]2CCCC2)cc1 ZINC000009762582 555487701 /nfs/dbraw/zinc/48/77/01/555487701.db2.gz DTWPJKRFSSVRAO-FQEVSTJZSA-N 1 0 459.575 4.329 50 0 JIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)[C@@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@H]12 ZINC000009776863 555495426 /nfs/dbraw/zinc/49/54/26/555495426.db2.gz LDYPBMIKMFDCOC-VSGBNLITSA-N 1 0 465.597 4.304 50 0 JIAARO COc1ccc(-n2c3ccccc3nc(CCC(=O)NCc3ccccc3C[NH+]3CCCC3)c2=O)cc1 ZINC000009777670 555496189 /nfs/dbraw/zinc/49/61/89/555496189.db2.gz IAYGJWRKFHXEPD-UHFFFAOYSA-N 1 0 496.611 4.239 50 0 JIAARO CCCC[NH+](CCCC)CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000009833412 555535822 /nfs/dbraw/zinc/53/58/22/555535822.db2.gz IAIZQBCOTWJFRX-UHFFFAOYSA-N 1 0 459.656 4.106 50 0 JIAARO Cc1cc(=O)oc2cc(OC[C@H](O)CN3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)ccc12 ZINC000019912362 555538594 /nfs/dbraw/zinc/53/85/94/555538594.db2.gz MPVSTSWBKZIBTP-RUZDIDTESA-N 1 0 484.596 4.248 50 0 JIAARO COCCn1c(-c2ccc(F)cc2)c[nH+]c1NCc1cc(Br)c(O)c(OC)c1 ZINC000013881293 555640050 /nfs/dbraw/zinc/64/00/50/555640050.db2.gz QIWYIBBJUHZERR-UHFFFAOYSA-N 1 0 450.308 4.424 50 0 JIAARO COc1ccc(Cl)cc1NC(=O)CCC(=O)Nc1ccc2nc(N3CC[NH+](C)CC3)cc(C)c2c1 ZINC000020136068 555660437 /nfs/dbraw/zinc/66/04/37/555660437.db2.gz KUAXJHCZVUMEKF-UHFFFAOYSA-N 1 0 496.011 4.314 50 0 JIAARO CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)NC[C@@H](c1ccco1)[NH+]1CCCC1 ZINC000011558183 555787621 /nfs/dbraw/zinc/78/76/21/555787621.db2.gz KBIRXBDSLVJPRC-ICSRJNTNSA-N 1 0 452.382 4.294 50 0 JIAARO CC(C)[C@H](C(=O)NCC1CC[NH+](Cc2cccc(Cl)c2)CC1)N1Cc2ccccc2C1=O ZINC000020531330 555798999 /nfs/dbraw/zinc/79/89/99/555798999.db2.gz ZMDSHGPJTHLCJO-XMMPIXPASA-N 1 0 454.014 4.349 50 0 JIAARO CN(c1ccccc1)c1ccc(C[NH+]2CCC3(CC[C@@H](CNC(=O)c4ccnn4C)O3)CC2)cc1 ZINC000011785462 555817711 /nfs/dbraw/zinc/81/77/11/555817711.db2.gz PEUISFGTNCEVTE-VWLOTQADSA-N 1 0 473.621 4.132 50 0 JIAARO COc1cccc(CN2C(=O)N(CCC(C)C)C3(CC[NH+](C4CCSCC4)CC3)C2=O)c1 ZINC000014539012 555828566 /nfs/dbraw/zinc/82/85/66/555828566.db2.gz YUOORVXAYNFIBS-UHFFFAOYSA-N 1 0 459.656 4.236 50 0 JIAARO Cc1ccc(C[NH+]2CCC(O)(c3ccc4oc(C(=O)NCc5ccc6c(c5)OCO6)cc4c3)CC2)o1 ZINC000011813965 555829179 /nfs/dbraw/zinc/82/91/79/555829179.db2.gz WPAOHOYXULEOCC-UHFFFAOYSA-N 1 0 488.540 4.477 50 0 JIAARO COCCN1C(=O)N(CCc2ccccc2)C(=O)C12CC[NH+](Cc1cccc(-c3ccco3)c1)CC2 ZINC000014543375 555834373 /nfs/dbraw/zinc/83/43/73/555834373.db2.gz ALEZBMWKDGOTFL-UHFFFAOYSA-N 1 0 487.600 4.435 50 0 JIAARO COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCC[C@H](C[N@@H+]2CCc3ccccc3C2)C1 ZINC000020581343 555834947 /nfs/dbraw/zinc/83/49/47/555834947.db2.gz HISJIFVISDPLQM-HXUWFJFHSA-N 1 0 481.618 4.118 50 0 JIAARO CC(C)c1c(C(=O)N2CC[NH+](C3CCCC3)CC2)cnn1-c1nccc(-c2ccccc2F)n1 ZINC000014989997 555842285 /nfs/dbraw/zinc/84/22/85/555842285.db2.gz OZXZETQJKFEEER-UHFFFAOYSA-N 1 0 462.573 4.292 50 0 JIAARO C[C@@H](C[NH+]1CCN(c2cccc3c2C(=O)N(Cc2ccc4c(c2)OCO4)C3=O)CC1)c1ccccc1 ZINC000015000221 555844689 /nfs/dbraw/zinc/84/46/89/555844689.db2.gz FSDDTFMJKLIJTE-FQEVSTJZSA-N 1 0 483.568 4.137 50 0 JIAARO COc1ccc(CC[C@@H](C)[NH+]2CCC([C@]3(C)NC(=O)N(Cc4ccc(F)cc4)C3=O)CC2)cc1 ZINC000015007377 555851930 /nfs/dbraw/zinc/85/19/30/555851930.db2.gz AKSJYJSEAUHZJX-WINIVTDRSA-N 1 0 467.585 4.378 50 0 JIAARO CCC(=O)Nc1cc2nc(Cc3ccccc3)n(C)c2c(C(=O)N(C)C[C@H]2CCC[N@@H+](CC)C2)c1 ZINC000011911710 555859557 /nfs/dbraw/zinc/85/95/57/555859557.db2.gz BCNPCGPJXDXTON-OAQYLSRUSA-N 1 0 475.637 4.317 50 0 JIAARO CCOc1ccccc1C[N@@H+]1CC[C@@H](N2CCN(c3ccccc3F)CC2)[C@@H](CCC(=O)OC)C1 ZINC000011912633 555861667 /nfs/dbraw/zinc/86/16/67/555861667.db2.gz LEXFFKMRKXLUMP-WIOPSUGQSA-N 1 0 483.628 4.190 50 0 JIAARO CCOc1ccc(C[N@@H+]2CC[C@@H](N3CCN(c4ccccc4OC)CC3)[C@@H](CCC(=O)OC)C2)cc1 ZINC000011913313 555863026 /nfs/dbraw/zinc/86/30/26/555863026.db2.gz QNWKUSBOHJKMIR-AZGAKELHSA-N 1 0 495.664 4.060 50 0 JIAARO C[C@H](Cc1ccccc1F)[NH+]1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1 ZINC000015074898 555871903 /nfs/dbraw/zinc/87/19/03/555871903.db2.gz FMEXBNWECBLKEB-QGZVFWFLSA-N 1 0 450.514 4.271 50 0 JIAARO C[C@H](NC(=O)c1cc(F)ccc1F)c1nnc2n1CC[N@@H+](Cc1cnc(-c3ccccc3)s1)CC2 ZINC000011975278 555875542 /nfs/dbraw/zinc/87/55/42/555875542.db2.gz BVEYPAWZLWFWNM-INIZCTEOSA-N 1 0 494.571 4.229 50 0 JIAARO CC[C@@]1(C2CC[NH+](Cc3cc(C)ccc3C)CC2)NC(=O)N(C[C@@H]2COc3ccccc3O2)C1=O ZINC000011976533 555875890 /nfs/dbraw/zinc/87/58/90/555875890.db2.gz SDHFLNXNDCPISI-LXFBAYGMSA-N 1 0 477.605 4.056 50 0 JIAARO O=C(c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1C1CC1)N1CC[NH+](C2CCCCC2)CC1 ZINC000011998440 555881056 /nfs/dbraw/zinc/88/10/56/555881056.db2.gz KRGDVAJRDZFQGJ-UHFFFAOYSA-N 1 0 482.632 4.396 50 0 JIAARO CC[C@@H](COC)Nc1ncnc2sc(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)c(C)c21 ZINC000012004650 555883371 /nfs/dbraw/zinc/88/33/71/555883371.db2.gz SMGZGAMGCUWFIL-IBGZPJMESA-N 1 0 467.639 4.231 50 0 JIAARO COC(=O)c1ccc(C(=O)N(CC[NH+](C)C)c2nc3ccc(Br)cc3s2)cc1 ZINC000012140806 555919426 /nfs/dbraw/zinc/91/94/26/555919426.db2.gz RHUNOICGSIWPNI-UHFFFAOYSA-N 1 0 462.369 4.054 50 0 JIAARO CCOc1cc(C[NH+]2CCC3(C[C@H]3C(=O)N3CCN(c4ccccc4)CC3)CC2)ccc1OC ZINC000012156265 555928363 /nfs/dbraw/zinc/92/83/63/555928363.db2.gz CTXBKOXNZHUEJV-DEOSSOPVSA-N 1 0 463.622 4.045 50 0 JIAARO CC(C)[C@@H](NC(=O)c1ccoc1)c1nnc2n1CC[N@@H+](Cc1cnc(-c3ccccc3)s1)CC2 ZINC000012158890 555929595 /nfs/dbraw/zinc/92/95/95/555929595.db2.gz OJBGCYOAJINTHQ-JOCHJYFZSA-N 1 0 476.606 4.180 50 0 JIAARO CCOC(=O)N1CCC([N@@H+]2CCC[C@H](c3nc(SCc4cccnc4)ncc3C)C2)CC1 ZINC000012161040 555931025 /nfs/dbraw/zinc/93/10/25/555931025.db2.gz YBZJXMZQOXNLMP-FQEVSTJZSA-N 1 0 455.628 4.273 50 0 JIAARO Cc1ccc2onc(CNC(=O)NCCC[NH+]3CCN(c4cc(Cl)ccc4C)CC3)c2c1 ZINC000015678482 555943760 /nfs/dbraw/zinc/94/37/60/555943760.db2.gz WXKYGYXNRLLJBV-UHFFFAOYSA-N 1 0 455.990 4.110 50 0 JIAARO CC[NH+](CC)CCCNC(=O)c1ccc(-c2nc(CS(=O)(=O)c3ccccc3)c(C)o2)cc1 ZINC000015682306 555951847 /nfs/dbraw/zinc/95/18/47/555951847.db2.gz PYVJIZPDYCPTIK-UHFFFAOYSA-N 1 0 469.607 4.086 50 0 JIAARO C[C@H](C(=O)NCCC[NH+]1CCCCCC1)n1ccc2cc(S(=O)(=O)N3CCCCCC3)ccc21 ZINC000015722727 555958030 /nfs/dbraw/zinc/95/80/30/555958030.db2.gz BNLUALUWGIPIOH-JOCHJYFZSA-N 1 0 488.698 4.149 50 0 JIAARO CCOc1ccc(-c2c(C)nn3c2ncc(C(=O)NCC[NH+]2CCCCCC2)c3C)cc1OCC ZINC000015733077 555978393 /nfs/dbraw/zinc/97/83/93/555978393.db2.gz KMDCRQSUGAQJHC-UHFFFAOYSA-N 1 0 479.625 4.416 50 0 JIAARO CCOC(=O)c1ccc(NC(=S)N(CCCN2CC[NH+](CC)CC2)Cc2cccs2)cc1 ZINC000022931990 555984843 /nfs/dbraw/zinc/98/48/43/555984843.db2.gz UDFMQZYEQSHYMP-UHFFFAOYSA-N 1 0 474.696 4.151 50 0 JIAARO CCC[NH+]1CCN(CCCNC(=O)c2nc(-c3ccc(Cl)cc3)n3c2CCCCC3)CC1 ZINC000022936518 555989406 /nfs/dbraw/zinc/98/94/06/555989406.db2.gz FEITWNXIBZQDGR-UHFFFAOYSA-N 1 0 458.050 4.077 50 0 JIAARO CCn1c2c(nc(CCC(=O)Nc3ccc(C[NH+]4CCCCC4)cc3)c1=O)c(C)nn2-c1ccccc1 ZINC000015780053 555999031 /nfs/dbraw/zinc/99/90/31/555999031.db2.gz WWTBYXAIWRUNQV-UHFFFAOYSA-N 1 0 498.631 4.468 50 0 JIAARO Cc1oc(-c2ccc(C(=O)NCCC[NH+]3CCCC3)cc2)nc1CN1CCN(c2ccccc2)CC1 ZINC000015785928 556005609 /nfs/dbraw/zinc/00/56/09/556005609.db2.gz KTGQUDNTJRFTGR-UHFFFAOYSA-N 1 0 487.648 4.188 50 0 JIAARO CCOc1ccc([C@@H](c2c(O)cc(C)n(Cc3ccccc3)c2=O)N2CC[NH+](CC)CC2)cc1 ZINC000023086436 556007377 /nfs/dbraw/zinc/00/73/77/556007377.db2.gz KXHJOEIXPVBQKT-MHZLTWQESA-N 1 0 461.606 4.036 50 0 JIAARO CCOc1ccc([C@H](c2c(O)cc(C)n(Cc3ccccc3)c2=O)N2CC[NH+](CC)CC2)cc1 ZINC000023086434 556007426 /nfs/dbraw/zinc/00/74/26/556007426.db2.gz KXHJOEIXPVBQKT-HHHXNRCGSA-N 1 0 461.606 4.036 50 0 JIAARO COc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)[NH+]2CCCCC2)cc1 ZINC000012548741 556027671 /nfs/dbraw/zinc/02/76/71/556027671.db2.gz RKNPRRAVMSDWLC-SANMLTNESA-N 1 0 499.677 4.217 50 0 JIAARO CC1CC[NH+]([C@@H](CNC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)c2cccs2)CC1 ZINC000015859986 556031722 /nfs/dbraw/zinc/03/17/22/556031722.db2.gz MNXMWSCWDVWZBN-IBGZPJMESA-N 1 0 453.564 4.377 50 0 JIAARO Cc1ccc(C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(c4cccc(C)c4NC3=O)[C@]23c2ccccc2NC3=O)cc1 ZINC000015959195 556090970 /nfs/dbraw/zinc/09/09/70/556090970.db2.gz XBZFWBUPXLINMY-FCLIQBFMSA-N 1 0 477.564 4.318 50 0 JIAARO O=C(NC[C@H](c1ccco1)[NH+]1CCCC1)c1ccc(Cl)c(NS(=O)(=O)c2ccc(F)cc2)c1 ZINC000023967652 556107358 /nfs/dbraw/zinc/10/73/58/556107358.db2.gz ONTUGBACUWVLIF-OAQYLSRUSA-N 1 0 491.972 4.440 50 0 JIAARO Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000023982891 556110434 /nfs/dbraw/zinc/11/04/34/556110434.db2.gz YONBPUCGHCCNTR-UHFFFAOYSA-N 1 0 496.537 4.190 50 0 JIAARO COc1ccc(C(=O)N2CCC(C(=O)NCC3([NH+](C)C)CCCCC3)CC2)c2ccccc12 ZINC000012914577 556133705 /nfs/dbraw/zinc/13/37/05/556133705.db2.gz PTRFSRKUMPNDMV-UHFFFAOYSA-N 1 0 451.611 4.081 50 0 JIAARO Cc1ccc(C)c([C@H](C)[NH2+]CC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)c1 ZINC000012986761 556180563 /nfs/dbraw/zinc/18/05/63/556180563.db2.gz IIAYBVLLTXPWDL-KRWDZBQOSA-N 1 0 450.004 4.031 50 0 JIAARO [NH2+]=C1Nc2nc3ccccc3n2[C@@H](c2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)N1 ZINC000025436813 556215710 /nfs/dbraw/zinc/21/57/10/556215710.db2.gz FGYQUCMLMHNYDR-DEOSSOPVSA-N 1 0 473.496 4.092 50 0 JIAARO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@H+](C[C@@H](O)COCc1ccc3c(c1)OCO3)CC2 ZINC000025661241 556228840 /nfs/dbraw/zinc/22/88/40/556228840.db2.gz UMLPUBLNBXHPFF-NIYFSFCBSA-N 1 0 483.586 4.019 50 0 JIAARO CC1(C)Cc2c(C(N)=O)c(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)sc2C(C)(C)[NH2+]1 ZINC000017242863 556243945 /nfs/dbraw/zinc/24/39/45/556243945.db2.gz PTFPXBWKZXOYBA-UHFFFAOYSA-N 1 0 461.587 4.490 50 0 JIAARO CN(C1CC[NH+](C)CC1)S(=O)(=O)c1ccc(NC(=O)c2cc3c(cccc3F)s2)cc1 ZINC000013041459 556246781 /nfs/dbraw/zinc/24/67/81/556246781.db2.gz DATHHBKGBMMLNH-UHFFFAOYSA-N 1 0 461.584 4.007 50 0 JIAARO CCOC(=O)C1CC[NH+]([C@H](c2cccc(OC)c2)c2c(O)cc(C)n(Cc3ccccc3)c2=O)CC1 ZINC000017296955 556252183 /nfs/dbraw/zinc/25/21/83/556252183.db2.gz ALCWUUNNXNMVKG-HHHXNRCGSA-N 1 0 490.600 4.284 50 0 JIAARO COc1cccc([C@@H](CNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3)c2)[NH+](C)C)c1 ZINC000018017012 556276850 /nfs/dbraw/zinc/27/68/50/556276850.db2.gz OKORBHRBHPCKSQ-XMMPIXPASA-N 1 0 481.618 4.146 50 0 JIAARO c1ccc(C[NH+]2CCC(Nc3nc(CN4CCOCC4)nc4sc5c(c43)CCC5)CC2)cc1 ZINC000013100835 556300687 /nfs/dbraw/zinc/30/06/87/556300687.db2.gz XOXQNTQIQVWXEN-UHFFFAOYSA-N 1 0 463.651 4.089 50 0 JIAARO COc1ccc([C@H](CNC(=O)c2ccc(Cl)c(N3CCCC3=O)c2)[NH+]2CCCCC2)cc1 ZINC000027668482 556303997 /nfs/dbraw/zinc/30/39/97/556303997.db2.gz UHINFVVTMYHHNI-QHCPKHFHSA-N 1 0 455.986 4.432 50 0 JIAARO O=C(NCc1ccccc1C[NH+]1CCCCC1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl ZINC000013114590 556319764 /nfs/dbraw/zinc/31/97/64/556319764.db2.gz OOSXYNDEWLCWET-UHFFFAOYSA-N 1 0 476.042 4.040 50 0 JIAARO C[NH+](C)[C@H](CNC(=O)c1ccc(CNS(=O)(=O)c2ccc3ccccc3c2)cc1)c1cccs1 ZINC000032676046 556469488 /nfs/dbraw/zinc/46/94/88/556469488.db2.gz JWETVPZPPOOSRY-XMMPIXPASA-N 1 0 493.654 4.413 50 0 JIAARO CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C[C@@H]4[C@@H](CC[C@@H]5[C@H]4C[N@H+]4C[C@@H](C)CC[C@H]4[C@@]5(C)O)[C@@H]3CC(=O)[C@H]2C1 ZINC000038140882 563131248 /nfs/dbraw/zinc/13/12/48/563131248.db2.gz LCJGVSFMDQXVDC-ZEHGFQGMSA-N 1 0 471.682 4.457 50 0 biogenic JIAARO C[C@@H]([NH2+][C@H](C)c1ccccc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl ZINC000057315225 569596993 /nfs/dbraw/zinc/59/69/93/569596993.db2.gz JYLIYMKGLDOENW-IAGOWNOFSA-N 1 0 450.004 4.192 50 0 JIAARO O=C(CC1CCN(C(=O)c2ccccc2)CC1)NCCC[NH+]1CCC(Cc2ccccc2)CC1 ZINC000032974115 569605295 /nfs/dbraw/zinc/60/52/95/569605295.db2.gz WKVPUPSMZQIUPU-UHFFFAOYSA-N 1 0 461.650 4.390 50 0 JIAARO Cc1ccc(C(=O)[C@@H]2[C@H]3CCC[N@@H+]3[C@@]3(c4cccc(C)c4NC3=O)[C@]23c2ccccc2NC3=O)cc1 ZINC000061999516 569610063 /nfs/dbraw/zinc/61/00/63/569610063.db2.gz XBZFWBUPXLINMY-XSHKJCDBSA-N 1 0 477.564 4.318 50 0 biogenic JIAARO O=C(Cc1ccc(Br)cc1)Nc1ccccc1N1CC[NH+](CCc2ccncc2)CC1 ZINC000062625920 569613522 /nfs/dbraw/zinc/61/35/22/569613522.db2.gz QRAOAUUTTANXGH-UHFFFAOYSA-N 1 0 479.422 4.390 50 0 JIAARO Cc1cc2nc(C)c(=O)n(Cc3ccc(C(=O)NCCC[N@H+]4CCCC[C@H]4C)cc3)c2cc1C ZINC000033006079 569614591 /nfs/dbraw/zinc/61/45/91/569614591.db2.gz KURWAGXKQISIEU-OAQYLSRUSA-N 1 0 460.622 4.364 50 0 JIAARO CCC[NH+]1CCN(C(=O)c2ccc(-n3nc(C)c(-c4ccc(C)cc4)c3NC(C)=O)cc2)CC1 ZINC000033037198 569621380 /nfs/dbraw/zinc/62/13/80/569621380.db2.gz OOWXZTTXLFJHJP-UHFFFAOYSA-N 1 0 459.594 4.282 50 0 JIAARO Cc1cc2c(cc3n2C[C@@](C)(C(=O)NC2CCCCC2)N(CCC[NH+]2CCCCC2)C3=O)o1 ZINC000033331895 569624460 /nfs/dbraw/zinc/62/44/60/569624460.db2.gz JPAMLMNRIGNONO-SANMLTNESA-N 1 0 454.615 4.082 50 0 JIAARO CC[NH+](CC)CCCNC(=O)CN(C)c1nn2c(nc(-c3cccc(F)c3)c2NC(C)(C)C)s1 ZINC000064704187 569624714 /nfs/dbraw/zinc/62/47/14/569624714.db2.gz QNFUGKGQIMMNCD-UHFFFAOYSA-N 1 0 489.665 4.092 50 0 JIAARO CC[C@H](Oc1ccc2c(c1)[C@@H](c1ccc(F)cc1)N(C(=O)C1CCCC1)CC2)C(=O)NCC[NH+](C)C ZINC000034686446 569645305 /nfs/dbraw/zinc/64/53/05/569645305.db2.gz XQNSEQJYWDSLLU-RRPNLBNLSA-N 1 0 495.639 4.325 50 0 JIAARO Cc1ccc(C[NH+]2CCC(CNC(=O)c3ccc(C)c(-n4nnc5cccnc54)c3)CC2)cc1 ZINC000064925639 569646521 /nfs/dbraw/zinc/64/65/21/569646521.db2.gz NFBYIHNGIBCDQV-UHFFFAOYSA-N 1 0 454.578 4.074 50 0 JIAARO C[N@H+](CCCNC(=O)[C@H]1CCCN(c2ncc(-c3cccc(F)c3)cn2)C1)Cc1ccccc1 ZINC000065023502 569649846 /nfs/dbraw/zinc/64/98/46/569649846.db2.gz LIQRXFVKWIKUQL-QHCPKHFHSA-N 1 0 461.585 4.137 50 0 JIAARO O=C(NCC[NH+]1CCCC1)[C@@H]1C[C@H](c2ccccc2)CN(C(=O)Nc2ccc(Cl)cc2)C1 ZINC000034710421 569650852 /nfs/dbraw/zinc/65/08/52/569650852.db2.gz GHUKQAMCZHWDGE-LEWJYISDSA-N 1 0 455.002 4.190 50 0 JIAARO COc1cc(CNC(=O)C2CC[NH+](Cc3cn(C)c4ccc(Cl)cc34)CC2)cc(OC)c1OC ZINC000065060089 569655104 /nfs/dbraw/zinc/65/51/04/569655104.db2.gz RQTARWHSARFDQP-UHFFFAOYSA-N 1 0 486.012 4.386 50 0 JIAARO CCCC(=O)N1CCCN(C(=O)[C@@H](C)[N@@H+]2CCc3sccc3[C@@H]2c2ccccc2C)CC1 ZINC000034830372 569663806 /nfs/dbraw/zinc/66/38/06/569663806.db2.gz LSWKODPASKEENZ-NLFFAJNJSA-N 1 0 453.652 4.254 50 0 JIAARO CC[NH+]1CCN(c2c(CN(Cc3cccnc3)C(C)C)c(C)nn2-c2ccc(F)cc2)CC1 ZINC000034836390 569665332 /nfs/dbraw/zinc/66/53/32/569665332.db2.gz FHHQYSIERVQDRU-UHFFFAOYSA-N 1 0 450.606 4.267 50 0 JIAARO COc1ccc(CCN(CCc2nc(-c3ccc(C)cc3)no2)C(=O)CCCCC[NH3+])cc1OC ZINC000034904989 569670174 /nfs/dbraw/zinc/67/01/74/569670174.db2.gz HYWRRYWSILSBJC-UHFFFAOYSA-N 1 0 480.609 4.195 50 0 JIAARO O=C(c1ccccc1)N1CCC([NH+]2CCC(C(=O)N3CCC(Cc4ccccc4)CC3)CC2)CC1 ZINC000034912364 569671620 /nfs/dbraw/zinc/67/16/20/569671620.db2.gz PNWZGPKWJWTHIY-UHFFFAOYSA-N 1 0 473.661 4.485 50 0 JIAARO CC1CCC2(CC1)OC[C@H](C(=O)NC1CC[NH+](Cc3ccccc3)CC1)N2C(=O)c1ccccc1F ZINC000034920936 569672219 /nfs/dbraw/zinc/67/22/19/569672219.db2.gz AKIUZTWTBMZQGX-CNCNRAKDSA-N 1 0 493.623 4.354 50 0 JIAARO Cc1ccc2c(c1C)NC(=O)[C@]21[C@@H](C(=O)c2ccccc2)[C@@]2(c3ccccc3NC2=O)[C@@H]2CCC[N@@H+]21 ZINC000035363863 569682639 /nfs/dbraw/zinc/68/26/39/569682639.db2.gz OEMOBXILVBMUHM-FKPFRUIKSA-N 1 0 477.564 4.318 50 0 biogenic JIAARO O=C(c1nnn(-c2ccc(Cl)cc2)c1-c1cccnc1)N1CC[NH+](C2CCCCC2)CC1 ZINC000067262870 569683182 /nfs/dbraw/zinc/68/31/82/569683182.db2.gz ZHDGUUMJBUWMRK-UHFFFAOYSA-N 1 0 450.974 4.073 50 0 JIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)C1CCN(c2ccnc(-c3ccc(F)cc3)n2)CC1 ZINC000035426019 569693649 /nfs/dbraw/zinc/69/36/49/569693649.db2.gz AMFCBUVYJBYPRU-UHFFFAOYSA-N 1 0 473.596 4.280 50 0 JIAARO Cc1nc(-c2ccc(F)cc2)sc1C(=O)N1CCC(CC(=O)NCC[N@H+]2CCCC[C@@H]2C)CC1 ZINC000035454750 569697592 /nfs/dbraw/zinc/69/75/92/569697592.db2.gz AHKRTJMBYGVAQT-SFHVURJKSA-N 1 0 486.657 4.491 50 0 JIAARO CCc1ccc([C@H](Cn2cnc3c4c(sc3c2=O)SCC(=O)N4)[NH+]2CCCCC2)cc1 ZINC000035671552 569706256 /nfs/dbraw/zinc/70/62/56/569706256.db2.gz PTSDHGYUKRNMKZ-KRWDZBQOSA-N 1 0 454.621 4.292 50 0 JIAARO Cc1ccc(C(=O)Nc2ccccc2C[N@@H+]2CCC[C@@H](C(N)=O)C2)cc1NC(=O)c1ccccc1F ZINC000078720392 569706520 /nfs/dbraw/zinc/70/65/20/569706520.db2.gz KIRXXLJSKNCJPY-OAQYLSRUSA-N 1 0 488.563 4.336 50 0 JIAARO Cc1ccc(C(=O)Nc2ccccc2C[N@@H+]2CCC[C@H](C(N)=O)C2)cc1NC(=O)c1ccccc1F ZINC000078720390 569706541 /nfs/dbraw/zinc/70/65/41/569706541.db2.gz KIRXXLJSKNCJPY-NRFANRHFSA-N 1 0 488.563 4.336 50 0 JIAARO COc1ccc(Cn2cc(C(=O)NC[C@@H]3CCC[N@@H+]4CCCC[C@H]34)c3ccccc3c2=O)cc1 ZINC000079192896 569707308 /nfs/dbraw/zinc/70/73/08/569707308.db2.gz MWDYXKFEYGBVQJ-HFZDXXHNSA-N 1 0 459.590 4.053 50 0 biogenic JIAARO CC(C)CNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](CCOc3ccccc3)C[C@H]12 ZINC000035908097 569723853 /nfs/dbraw/zinc/72/38/53/569723853.db2.gz TWAAQJYFTSRTQK-ISKFKSNPSA-N 1 0 475.555 4.220 50 0 JIAARO COc1ccc(-c2nc(NCC[NH+]3CCCCC3)nc3nn(-c4cccc(F)c4)c(N)c32)c(F)c1 ZINC000035929115 569731260 /nfs/dbraw/zinc/73/12/60/569731260.db2.gz KNDKSVMUSCZFEL-UHFFFAOYSA-N 1 0 479.535 4.249 50 0 JIAARO COc1cc(C(=O)OCCc2sc[n+](Cc3ccc(Cl)cc3)c2C)cc(OC)c1OC ZINC000098086549 569750394 /nfs/dbraw/zinc/75/03/94/569750394.db2.gz QYQCVWDWCXIFOM-UHFFFAOYSA-N 1 0 462.975 4.471 50 0 JIAARO CC[NH+]1CCN(c2cc(C(C)(C)C)nc(SCc3ccc(C(=O)NCc4ccccn4)o3)n2)CC1 ZINC000036029927 569751212 /nfs/dbraw/zinc/75/12/12/569751212.db2.gz MHCCRNQVUIYFKD-UHFFFAOYSA-N 1 0 494.665 4.126 50 0 JIAARO C[C@@H]1[NH2+][C@@]2(c3ccccc3N(Cc3ccccc3)C2=O)[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]21 ZINC000100150996 569754076 /nfs/dbraw/zinc/75/40/76/569754076.db2.gz FVFJFGYYZOBLJG-NRJIGUHDSA-N 1 0 487.559 4.379 50 0 JIAARO COCCC[N@@H+](Cc1c(-c2ccccc2)noc1N1CCCC1)C[C@H](O)COCc1ccccc1 ZINC000036312932 569760454 /nfs/dbraw/zinc/76/04/54/569760454.db2.gz PNSSIDMAJDDMMN-VWLOTQADSA-N 1 0 479.621 4.358 50 0 JIAARO CCOC[C@H](O)C[N@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1 ZINC000036316004 569761896 /nfs/dbraw/zinc/76/18/96/569761896.db2.gz VNMHTIHFESXRQI-JOCHJYFZSA-N 1 0 453.583 4.034 50 0 JIAARO COCc1nc(-c2ccccc2)nc(N2CC[NH+](CC(C)(C)O)CC2)c1Cc1cccc(C)c1 ZINC000036316559 569763307 /nfs/dbraw/zinc/76/33/07/569763307.db2.gz LYCUMCZWIVCBQV-UHFFFAOYSA-N 1 0 460.622 4.082 50 0 JIAARO CCOc1cccc(N2C(=O)C[C@@H](N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)C2=O)c1 ZINC000100560626 569764623 /nfs/dbraw/zinc/76/46/23/569764623.db2.gz VAWQIGWHSURRRH-AREMUKBSSA-N 1 0 469.585 4.124 50 0 JIAARO Cc1cccc(C(=O)NC2CCN(c3ccccc3C(=O)N3CC[NH+](C4CCCC4)CC3)CC2)c1 ZINC000037524980 569793393 /nfs/dbraw/zinc/79/33/93/569793393.db2.gz KHMVRPQRZIKTIB-UHFFFAOYSA-N 1 0 474.649 4.094 50 0 JIAARO CC[N@@H+]1CCC[C@@H]1CNC(=S)Nc1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1C ZINC000040051263 569814980 /nfs/dbraw/zinc/81/49/80/569814980.db2.gz FBVWDCMDDXQTLX-GOSISDBHSA-N 1 0 467.060 4.220 50 0 JIAARO CCOC(=O)C[C@H](c1ccccc1)C1CC[NH+]([C@H](C)C(=O)NCc2ccccc2OC)CC1 ZINC000040139329 569817809 /nfs/dbraw/zinc/81/78/09/569817809.db2.gz QDFRYGPFYNDKHG-HYBUGGRVSA-N 1 0 452.595 4.149 50 0 JIAARO COC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC[C@H]3CCC[N@@H+]3C)N2[C@@H]1c1ccccc1Cl ZINC000102940425 569829440 /nfs/dbraw/zinc/82/94/40/569829440.db2.gz XENKHXIEDMXBBM-OPAMFIHVSA-N 1 0 489.041 4.079 50 0 JIAARO COc1ccc(C2=NO[C@@H](C[N@@H+](Cc3cccc(Cl)c3)C[C@H](O)COCC(C)C)C2)cc1 ZINC000104983730 569848336 /nfs/dbraw/zinc/84/83/36/569848336.db2.gz PIDGJQBVZXRASR-LADGPHEKSA-N 1 0 461.002 4.377 50 0 JIAARO O=C(c1cnn2c1N[C@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F)N1CC[N@@H+]2CCC[C@H]2C1 ZINC000239284841 570050079 /nfs/dbraw/zinc/05/00/79/570050079.db2.gz CDPOFXVLELFQGF-SZMVWBNQSA-N 1 0 498.347 4.226 50 0 JIAARO C[C@H]1CN(C(=O)CC[N@@H+]2CCc3sccc3[C@H]2c2ccccc2)CCN1C(=O)c1ccco1 ZINC000245343400 570067204 /nfs/dbraw/zinc/06/72/04/570067204.db2.gz NUYDYOAYFJRNKZ-UQBPGWFLSA-N 1 0 463.603 4.052 50 0 JIAARO C[C@@H]1CN(C(=O)CC[N@@H+]2CCc3sccc3[C@H]2c2ccccc2)CCN1C(=O)c1ccco1 ZINC000245343399 570067227 /nfs/dbraw/zinc/06/72/27/570067227.db2.gz NUYDYOAYFJRNKZ-KBMIEXCESA-N 1 0 463.603 4.052 50 0 JIAARO O=C1CCCN1CCC[NH2+]Cc1nn(Cc2c(Cl)cccc2Cl)nc1-c1ccccc1 ZINC000247813052 570069666 /nfs/dbraw/zinc/06/96/66/570069666.db2.gz BSXXFPCUPXYHCR-UHFFFAOYSA-N 1 0 458.393 4.402 50 0 JIAARO COc1cc(OC)c(C2=CC[N@H+](C[C@H](O)CO[C@H]3CCCc4ccccc43)CC2)c(OC)c1 ZINC000247901072 570070923 /nfs/dbraw/zinc/07/09/23/570070923.db2.gz VXTSVLCIBCNHMM-URXFXBBRSA-N 1 0 453.579 4.257 50 0 JIAARO Cn1c2ccccc2nc1C[N@@H+]1CCC[C@H](C(=O)N2CCN(c3ccc(Cl)cc3Cl)CC2)C1 ZINC000248024838 570072828 /nfs/dbraw/zinc/07/28/28/570072828.db2.gz LASYVCZLLXUQJL-SFHVURJKSA-N 1 0 486.447 4.441 50 0 JIAARO CC(C)n1c2ccccc2nc1C[N@@H+]1CCC[C@@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)C1 ZINC000248028639 570073035 /nfs/dbraw/zinc/07/30/35/570073035.db2.gz WVUGDFUNZXJIFI-OAQYLSRUSA-N 1 0 463.601 4.317 50 0 JIAARO Cn1c2ccccc2nc1C[N@@H+]1CCC[C@@H](C(=O)N2CCN(c3ccccc3C(F)(F)F)CC2)C1 ZINC000248093049 570074018 /nfs/dbraw/zinc/07/40/18/570074018.db2.gz WJWZKVIZRNNVMB-LJQANCHMSA-N 1 0 485.554 4.153 50 0 JIAARO COCCN1C(=O)c2ccccc2[C@H](C(=O)NCCC[N@@H+]2CCCC[C@H]2C)[C@@H]1c1cccs1 ZINC000248119382 570074540 /nfs/dbraw/zinc/07/45/40/570074540.db2.gz UQHJUNQSIMWCEZ-YGOYIFOWSA-N 1 0 469.651 4.056 50 0 JIAARO Cc1cccc(N2CCN(C(=O)[C@@H]3CCC[N@@H+](Cc4nc5ccccc5n4C(C)C)C3)CC2)c1 ZINC000248124116 570074598 /nfs/dbraw/zinc/07/45/98/570074598.db2.gz UAKKRJAFLXLMDG-HSZRJFAPSA-N 1 0 459.638 4.486 50 0 JIAARO CCn1c(C[N@@H+]2CCC[C@@H](C(=O)N3CCN(c4cc(C)ccc4C)CC3)C2)nc2ccccc21 ZINC000249684636 570078613 /nfs/dbraw/zinc/07/86/13/570078613.db2.gz DVGREMZLVQSEMA-HSZRJFAPSA-N 1 0 459.638 4.234 50 0 JIAARO COc1ccc([C@H]2[C@@H](C(=O)N(C)C[C@@H]3CCC[N@@H+]4CCCC[C@H]34)c3ccccc3C(=O)N2C)cc1 ZINC000253410095 570097614 /nfs/dbraw/zinc/09/76/14/570097614.db2.gz MVQUCZQSOGSQBX-BECWTDFISA-N 1 0 475.633 4.329 50 0 JIAARO Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)c2ccccc21 ZINC000263587658 570172300 /nfs/dbraw/zinc/17/23/00/570172300.db2.gz JQNYJNPPIFBOTN-DEOSSOPVSA-N 1 0 491.636 4.005 50 0 JIAARO O=C(CC[C@]1(Cc2ccc(Cl)cc2)CCC(=O)N1)NCC[NH+]1CCC(c2ccccc2)CC1 ZINC000299757399 570174138 /nfs/dbraw/zinc/17/41/38/570174138.db2.gz JDJHMXJUFIMZON-HHHXNRCGSA-N 1 0 468.041 4.307 50 0 JIAARO Cc1cccc(C(=O)Nc2nc3c(s2)C(=O)C[C@@H](C(=O)N2CC[NH+](C4CCCCC4)CC2)C3)c1C ZINC000299758892 570174530 /nfs/dbraw/zinc/17/45/30/570174530.db2.gz LLIPBVLPMOELIG-IBGZPJMESA-N 1 0 494.661 4.234 50 0 JIAARO NC(=O)C1([NH+]2CCCCC2)CCN(c2c(=O)[nH]c3ccc(Cl)cc3c2-c2ccccc2)CC1 ZINC000001075865 194017893 /nfs/dbraw/zinc/01/78/93/194017893.db2.gz RFNCALCENXRRFL-UHFFFAOYSA-N 1 0 464.997 4.159 50 0 JIAARO Cc1ccc(CNC(=O)[C@@H]2CCC[N@H+](Cc3cnn(-c4ccccc4)c3-n3cccc3)C2)cc1 ZINC000002960546 194181656 /nfs/dbraw/zinc/18/16/56/194181656.db2.gz OXWJJWSYTHJQNV-XMMPIXPASA-N 1 0 453.590 4.500 50 0 JIAARO CC[NH+](CC)C[C@H](C)CNC(=O)[C@]1(O)c2ccccc2NC(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000003670413 194357935 /nfs/dbraw/zinc/35/79/35/194357935.db2.gz ZYVHLGNTPFRQQH-IQMFZBJNSA-N 1 0 479.408 4.285 50 0 JIAARO C[N@H+](CCNC(=O)[C@@]1(O)c2ccccc2NC(=O)N1c1ccc(Cl)c(Cl)c1)Cc1ccccc1 ZINC000003670372 194358009 /nfs/dbraw/zinc/35/80/09/194358009.db2.gz PTCFZVINMUHCGB-VWLOTQADSA-N 1 0 499.398 4.439 50 0 JIAARO O=C(NCC1([NH+]2CCCCC2)CCCCC1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl ZINC000009171920 194579541 /nfs/dbraw/zinc/57/95/41/194579541.db2.gz CHGZNYWDIMMXEZ-UHFFFAOYSA-N 1 0 468.063 4.043 50 0 JIAARO C[NH+]1CCN(c2ccccc2NC(=O)Cn2c(COc3ccccc3)nc3ccccc32)CC1 ZINC000009224098 194610597 /nfs/dbraw/zinc/61/05/97/194610597.db2.gz NMFJEXZOIXMOIK-UHFFFAOYSA-N 1 0 455.562 4.006 50 0 JIAARO Cc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2CC(c3cccs3)=NN2C(=O)C[NH2+]CCO)cc1 ZINC000009260600 194642694 /nfs/dbraw/zinc/64/26/94/194642694.db2.gz LVZYWKQIUKJRFJ-XMMPIXPASA-N 1 0 485.613 4.169 50 0 JIAARO COc1ccc([C@H](CNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3)c2)[NH+](C)C)cc1 ZINC000012605051 195050021 /nfs/dbraw/zinc/05/00/21/195050021.db2.gz CCMOXNACJFDDOB-DEOSSOPVSA-N 1 0 481.618 4.146 50 0 JIAARO CC[NH+](CC)CCCNc1nc2ccccc2c2nc(CCn3c(C)nc4ccccc43)nn21 ZINC000009968707 195041557 /nfs/dbraw/zinc/04/15/57/195041557.db2.gz ZKVRFCHVMXGNNI-UHFFFAOYSA-N 1 0 456.598 4.322 50 0 JIAARO Cc1ccc2c(c1)[C@@H]1C[N@H+](C)CC[C@H]1N2C(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(C)cc1=O ZINC000012598806 195044100 /nfs/dbraw/zinc/04/41/00/195044100.db2.gz ATVMIUGYYXTXLY-RBBKRZOGSA-N 1 0 482.506 4.316 50 0 JIAARO O=C(CSc1nnc(Cc2cccs2)n1-c1ccccc1)N[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000012642219 195071783 /nfs/dbraw/zinc/07/17/83/195071783.db2.gz UBGUKOBUVGPLDN-NRFANRHFSA-N 1 0 489.670 4.402 50 0 JIAARO O=C(CSc1nnc(Cc2cccs2)n1-c1ccccc1)N[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000012642213 195071893 /nfs/dbraw/zinc/07/18/93/195071893.db2.gz UBGUKOBUVGPLDN-OAQYLSRUSA-N 1 0 489.670 4.402 50 0 JIAARO COc1ccc([C@@H]2C[C@@H]3C[C@@H](COC(=O)c4cc(OC)c(OC)c(OC)c4)CC[N@@H+]3C2)cc1 ZINC000012660251 195080167 /nfs/dbraw/zinc/08/01/67/195080167.db2.gz VEJCWCSDKURLNQ-WMQCIHAUSA-N 1 0 455.551 4.146 50 0 biogenic JIAARO CC(C)(CNC(=O)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)[NH+]1CCCCC1 ZINC000012817407 195147638 /nfs/dbraw/zinc/14/76/38/195147638.db2.gz XAZZEOXMKLMMGZ-UHFFFAOYSA-N 1 0 450.004 4.135 50 0 JIAARO COc1ccc(C[N@@H+]2CCCN(C(=O)c3cn(-c4ccccc4)nc3-c3cccnc3)CC2)cc1 ZINC000012822563 195150108 /nfs/dbraw/zinc/15/01/08/195150108.db2.gz RBDOJGYTXSETPK-UHFFFAOYSA-N 1 0 467.573 4.291 50 0 JIAARO CC[NH+]1CCN(Cc2nc3cc(NC(=O)COc4ccccc4Cl)ccc3n2C(C)C)CC1 ZINC000020608866 195182278 /nfs/dbraw/zinc/18/22/78/195182278.db2.gz MDPZUSQTJLNUAB-UHFFFAOYSA-N 1 0 470.017 4.426 50 0 JIAARO CC1=C(C(=O)Nc2ccc(C(=O)NCC3CC[NH+](CCc4ccc(F)cc4)CC3)cc2)SCCO1 ZINC000020919628 195247095 /nfs/dbraw/zinc/24/70/95/195247095.db2.gz BYIGTTJLAAMXBP-UHFFFAOYSA-N 1 0 497.636 4.444 50 0 JIAARO O=C(NCCN1CC[NH+](Cc2ccccc2)CC1)C1=Cc2sc3c(c2CS1)CCCC3 ZINC000020931437 195251383 /nfs/dbraw/zinc/25/13/83/195251383.db2.gz WNXHWYMDIRANAF-UHFFFAOYSA-N 1 0 453.677 4.149 50 0 JIAARO CC1CC[NH+](CCCNC(=O)Cc2ccc(NC(=O)N3CCSc4ncccc43)cc2)CC1 ZINC000021161778 195287462 /nfs/dbraw/zinc/28/74/62/195287462.db2.gz COSZBWQSSIYCQL-UHFFFAOYSA-N 1 0 467.639 4.007 50 0 JIAARO O=C(CN1c2ccccc2Sc2ncccc2C1=O)NCC1CC[NH+](Cc2ccccc2F)CC1 ZINC000021163445 195288420 /nfs/dbraw/zinc/28/84/20/195288420.db2.gz SYRFPJQVNQABOD-UHFFFAOYSA-N 1 0 490.604 4.361 50 0 JIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1ccc(Cn2c(=O)c3cccn3c3cccnc32)cc1 ZINC000021527851 195306250 /nfs/dbraw/zinc/30/62/50/195306250.db2.gz SVRPERZSXWWUOE-UHFFFAOYSA-N 1 0 491.595 4.092 50 0 JIAARO c1cc(CN2CC[NH+](C3CCCCC3)CC2)n(-c2nnc(N3CCN(c4ccccc4)CC3)s2)c1 ZINC000021531646 195309646 /nfs/dbraw/zinc/30/96/46/195309646.db2.gz FRSUKODSRLBEFB-UHFFFAOYSA-N 1 0 491.709 4.106 50 0 JIAARO Cc1cc(-c2ccc(C)c(S(=O)(=O)N3CCC(C[N@@H+]4CCc5ccccc5C4)CC3)c2)on1 ZINC000021887431 195325133 /nfs/dbraw/zinc/32/51/33/195325133.db2.gz SJVKVDOVTZFUPF-UHFFFAOYSA-N 1 0 465.619 4.417 50 0 JIAARO C[C@@H]1C[C@H](C)C[N@H+](C(C)(C)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)C1 ZINC000058392750 195378832 /nfs/dbraw/zinc/37/88/32/195378832.db2.gz PGOQKRSGGUXBSO-SELNLUPBSA-N 1 0 480.678 4.443 50 0 JIAARO CCOC(=O)C1C(C[NH+]2CCC(Cc3ccccc3)CC2)=NC(=O)N[C@H]1c1ccc(CC)cc1 ZINC000057478411 195343775 /nfs/dbraw/zinc/34/37/75/195343775.db2.gz DDZDRMVUVWFONB-SANMLTNESA-N 1 0 461.606 4.375 50 0 JIAARO CC[NH+](CC)[C@H](CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)c1ccco1 ZINC000058082743 195364550 /nfs/dbraw/zinc/36/45/50/195364550.db2.gz CFPSLOAUZKVCKI-HXUWFJFHSA-N 1 0 482.046 4.311 50 0 JIAARO C[NH+](C)CCn1cc(NC(=O)c2cc(-c3ccccc3)nc3c2cnn3Cc2ccccc2)cn1 ZINC000058105111 195364701 /nfs/dbraw/zinc/36/47/01/195364701.db2.gz NZNMEIATUHAZIH-UHFFFAOYSA-N 1 0 465.561 4.157 50 0 JIAARO C[C@@H](Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)C(=O)Nc1ccc2c(c1)OCO2 ZINC000058176633 195371611 /nfs/dbraw/zinc/37/16/11/195371611.db2.gz DBOKJFFEVGWXJB-HXUWFJFHSA-N 1 0 458.562 4.177 50 0 JIAARO O=C(Nc1ccc(Cl)cn1)[C@H]1CCC[N@@H+](Cn2ccc(=O)c3cccc(OC(F)(F)F)c32)C1 ZINC000062640143 195429143 /nfs/dbraw/zinc/42/91/43/195429143.db2.gz HMVVLSRZNVOKOA-AWEZNQCLSA-N 1 0 480.874 4.257 50 0 JIAARO CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(N3CC[NH2+]CC3)c(C(=O)N3CCCCCC3)c2)cc1 ZINC000033121236 519045455 /nfs/dbraw/zinc/04/54/55/519045455.db2.gz HYTHFEOSHLJYLR-UHFFFAOYSA-N 1 0 498.693 4.211 50 0 JIAARO CC(C)C[C@@]1(C2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)NC(=O)N(CCc2cccs2)C1=O ZINC000014993226 519288181 /nfs/dbraw/zinc/28/81/81/519288181.db2.gz DOBICLLYJHDPAI-MHZLTWQESA-N 1 0 481.662 4.474 50 0 JIAARO CC(C)C[N@H+]1C[C@H](C(=O)Nc2ccc3c(c2)CCC3)C[C@H](C(=O)NCc2ccc(F)cc2)C1 ZINC000014743053 519732683 /nfs/dbraw/zinc/73/26/83/519732683.db2.gz HKINEVVYAOEATD-XZOQPEGZSA-N 1 0 451.586 4.163 50 0 JIAARO CC(C)C[C@@H](C(=O)NCC1CC[NH+](Cc2ccc(F)cc2)CC1)N1Cc2ccccc2C1=O ZINC000008619054 519769996 /nfs/dbraw/zinc/76/99/96/519769996.db2.gz YSGKYQDEWJCPSD-VWLOTQADSA-N 1 0 451.586 4.225 50 0 JIAARO CCCC(=O)OC[C@@H](O)C[N@@H+](Cc1cccc(OC)c1)C[C@@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000036146345 519880656 /nfs/dbraw/zinc/88/06/56/519880656.db2.gz AUAJDPWEJLRFCX-GMAHTHKFSA-N 1 0 474.985 4.048 50 0 JIAARO CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C)C[C@H](O)COCC(C)C ZINC000036309381 520318738 /nfs/dbraw/zinc/31/87/38/520318738.db2.gz MNLCDKAECTVZEK-UPVQGACJSA-N 1 0 488.694 4.225 50 0 JIAARO CCCC[N@H+](C)CCNC(=O)c1nn(-c2ccc(OC)c(Cl)c2)c(=O)c2c1c1ccccc1n2C ZINC000008596423 520407160 /nfs/dbraw/zinc/40/71/60/520407160.db2.gz MFJDXOFDDJFOMT-UHFFFAOYSA-N 1 0 496.011 4.001 50 0 JIAARO CC[NH+](CC)CCCNC(=O)c1ccc(-c2nc(CCN(C)C(=O)Nc3ccccc3C)no2)cc1 ZINC000033128778 520618382 /nfs/dbraw/zinc/61/83/82/520618382.db2.gz XPJLGVLKTCZABP-UHFFFAOYSA-N 1 0 492.624 4.213 50 0 JIAARO CC[NH+](CC)CCCNC(=O)c1nn(-c2ccc(OC)c(Cl)c2)c(=O)c2c1c1ccccc1n2C ZINC000008596323 520620444 /nfs/dbraw/zinc/62/04/44/520620444.db2.gz LJMNANPBKDPMSH-UHFFFAOYSA-N 1 0 496.011 4.001 50 0 JIAARO CCC[C@@H](O)C[N@H+](CCCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1 ZINC000036309128 520796884 /nfs/dbraw/zinc/79/68/84/520796884.db2.gz ODWRUIWCKMYZIS-QPPBQGQZSA-N 1 0 474.667 4.061 50 0 JIAARO CCC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1OC)CC1CC1 ZINC000036309346 520797506 /nfs/dbraw/zinc/79/75/06/520797506.db2.gz XDSBKHXICBHPKC-IRLDBZIGSA-N 1 0 472.651 4.135 50 0 JIAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C[C@@H](O)COC(C)(C)C ZINC000036309813 521537110 /nfs/dbraw/zinc/53/71/10/521537110.db2.gz YHWFKWAOHDMXND-OFNKIYASSA-N 1 0 492.657 4.280 50 0 JIAARO CC[NH+]1CCN(Cc2ccc(NC(=O)c3cn(-c4cccc(OC)c4)c(=O)c4ccccc34)cc2)CC1 ZINC000020509085 521688965 /nfs/dbraw/zinc/68/89/65/521688965.db2.gz PPDYGWMNILTBNE-UHFFFAOYSA-N 1 0 496.611 4.389 50 0 JIAARO CC[NH+]1CCN(c2ccc(NC(=O)c3cc(I)ccc3Cl)cc2)CC1 ZINC000016681516 521699371 /nfs/dbraw/zinc/69/93/71/521699371.db2.gz QESHEAHLKVONTJ-UHFFFAOYSA-N 1 0 469.754 4.339 50 0 JIAARO C[NH+](C)CCNC(=O)c1coc(CN(Cc2ccc(F)cc2)Cc2ccc(C(F)(F)F)cc2)n1 ZINC000036072337 521787440 /nfs/dbraw/zinc/78/74/40/521787440.db2.gz OIGINUWJSUHXJO-UHFFFAOYSA-N 1 0 478.490 4.326 50 0 JIAARO CC[C@@H](C(=O)N1CC[NH+](C2CCCCC2)CC1)n1nc(C)c2sc3ccccc3c2c1=O ZINC000020467000 521819815 /nfs/dbraw/zinc/81/98/15/521819815.db2.gz MQZXZZBAYQWYJV-FQEVSTJZSA-N 1 0 452.624 4.348 50 0 JIAARO COCCn1c(C)cc(=O)c(C(=O)N2CC[NH+](C34CC5CC(CC(C5)C3)C4)CC2)c1CC1CCCC1 ZINC000012218059 522062624 /nfs/dbraw/zinc/06/26/24/522062624.db2.gz LFPQZPXPQXHKHM-UHFFFAOYSA-N 1 0 495.708 4.262 50 0 JIAARO COc1cc(C[N@@H+](Cc2cc(=O)n3c(n2)sc2c3CCCC2)CC(C)C)cc(OC)c1OC ZINC000033068991 522358781 /nfs/dbraw/zinc/35/87/81/522358781.db2.gz DMSGTHAFWWPVFE-UHFFFAOYSA-N 1 0 471.623 4.319 50 0 JIAARO COC(=O)c1ncoc1-c1ccccc1C(=O)NCCC[NH+]1CCC(Cc2ccccc2)CC1 ZINC000033131201 522396373 /nfs/dbraw/zinc/39/63/73/522396373.db2.gz KXQCEJPAGJDHOB-UHFFFAOYSA-N 1 0 461.562 4.203 50 0 JIAARO CCn1c(C(=O)N2CCC(C(=O)N3CC[NH+](C4CCCCC4)CC3)CC2)cc2sccc21 ZINC000020383020 523114577 /nfs/dbraw/zinc/11/45/77/523114577.db2.gz BHCPXYIGOJZOTJ-UHFFFAOYSA-N 1 0 456.656 4.052 50 0 JIAARO C[N@H+](Cc1cccc(OCCNC(=O)[C@@H]2Cc3ccccc3O2)c1)Cc1cccc2cccnc21 ZINC000014988706 523317216 /nfs/dbraw/zinc/31/72/16/523317216.db2.gz JRMSQAXAVWWWOB-MHZLTWQESA-N 1 0 467.569 4.366 50 0 JIAARO COc1ccc(-n2cc(C[NH2+]C[C@@H]3CC(=O)N(C4CC4)C3)c(-c3ccccc3Cl)n2)cc1 ZINC000012198727 523329264 /nfs/dbraw/zinc/32/92/64/523329264.db2.gz PALJNJMRWZIZIU-KRWDZBQOSA-N 1 0 450.970 4.302 50 0 JIAARO COCC[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC)C[C@H](O)COCC(C)C ZINC000036305740 523735007 /nfs/dbraw/zinc/73/50/07/523735007.db2.gz FDMBBBXBZFZVQC-QHCPKHFHSA-N 1 0 497.636 4.370 50 0 JIAARO COCC[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC)C[C@@H](O)COCC(C)C ZINC000036305737 523735242 /nfs/dbraw/zinc/73/52/42/523735242.db2.gz FDMBBBXBZFZVQC-HSZRJFAPSA-N 1 0 497.636 4.370 50 0 JIAARO CCc1ccc(C[NH+]2CCC3(CC2)C(=O)N(Cc2cccnc2)C(=O)N3CCc2ccccc2)o1 ZINC000014732452 523925941 /nfs/dbraw/zinc/92/59/41/523925941.db2.gz PQHFYBYBLSOSAQ-UHFFFAOYSA-N 1 0 472.589 4.279 50 0 JIAARO COc1ccc(C[N@@H+](Cc2ccc3c(c2)OCO3)C[C@H](O)COc2ccccc2C)cc1OC ZINC000036095884 524014218 /nfs/dbraw/zinc/01/42/18/524014218.db2.gz IPSQHGBKZAVYJT-QFIPXVFZSA-N 1 0 465.546 4.183 50 0 JIAARO C[C@@H](C(=O)NCC[NH+]1CCCC1)C1CCN(C(=O)c2ccc3nc(-c4ccccc4)oc3c2)CC1 ZINC000033116029 524187255 /nfs/dbraw/zinc/18/72/55/524187255.db2.gz XCGMEUNCHKCHCT-HXUWFJFHSA-N 1 0 474.605 4.195 50 0 JIAARO COc1ccc(N(C(=O)c2ccccc2OC)C2CC[NH+](Cc3ccncc3)CC2)cc1OC ZINC000034682880 524338544 /nfs/dbraw/zinc/33/85/44/524338544.db2.gz PSCTVCLPVFCOAG-UHFFFAOYSA-N 1 0 461.562 4.419 50 0 JIAARO C[C@@H]1CCC[C@H](C)[N@H+]1CCCNC(=O)c1ccc(CN2C(=O)CSc3ncccc32)cc1 ZINC000021872508 524363653 /nfs/dbraw/zinc/36/36/53/524363653.db2.gz ZVFRPZGTJWCXDQ-KDURUIRLSA-N 1 0 452.624 4.103 50 0 JIAARO Cc1ccc(C[NH+]2CCC3(CC2)C(=O)N(Cc2ccccn2)C(=O)N3CCc2ccccc2)o1 ZINC000014741589 524444195 /nfs/dbraw/zinc/44/41/95/524444195.db2.gz TYYLIXZTZTTXKX-UHFFFAOYSA-N 1 0 458.562 4.025 50 0 JIAARO C[C@@H](CCNC(=O)c1ccc2ccnc(N3CCN(c4ccccc4)CC3)c2c1)[NH+]1CCCC1 ZINC000065002561 524496005 /nfs/dbraw/zinc/49/60/05/524496005.db2.gz WDRNEMOIFDUYCQ-QFIPXVFZSA-N 1 0 457.622 4.166 50 0 JIAARO C[C@H](Cc1ccc2c(c1)OCO2)C[N@@H+]1CCc2c(c(C(=O)N3CCCC3)nn2Cc2ccccc2)C1 ZINC000014749002 524705746 /nfs/dbraw/zinc/70/57/46/524705746.db2.gz OKGIDNOVGUUWFS-OAQYLSRUSA-N 1 0 486.616 4.133 50 0 JIAARO C[C@@H]1C[C@@H](C)C[NH+](CCCNC(=O)c2ccc(CS(=O)(=O)Cc3cccc(Cl)c3)o2)C1 ZINC000008877271 525210119 /nfs/dbraw/zinc/21/01/19/525210119.db2.gz HGOYNGIBEAYOMX-QZTJIDSGSA-N 1 0 467.031 4.146 50 0 JIAARO C[C@H]([NH2+]CC(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2)c1ccc(F)c(F)c1 ZINC000014093741 525308638 /nfs/dbraw/zinc/30/86/38/525308638.db2.gz MWWKCNQHNWELJB-AWEZNQCLSA-N 1 0 453.445 4.235 50 0 JIAARO Cc1ccc(-c2csc3ncn(CCC(=O)NCc4ccc(C[NH+](C)C)cc4)c(=O)c23)cc1 ZINC000016235335 525786922 /nfs/dbraw/zinc/78/69/22/525786922.db2.gz ZTMBBUPFPBCZIE-UHFFFAOYSA-N 1 0 460.603 4.202 50 0 JIAARO Cc1ccc(-n2cc(-c3ccccc3)nc2NC(=O)CN(CC[NH+](C)C)C(=O)NC(C)(C)C)cc1 ZINC000036045102 525905904 /nfs/dbraw/zinc/90/59/04/525905904.db2.gz PWYHGRRQNPEMKO-UHFFFAOYSA-N 1 0 476.625 4.158 50 0 JIAARO COc1cccc(C[N@H+](C[C@H](O)COc2ccccc2C)C[C@@H]2CC(c3ccccc3)=NO2)c1 ZINC000036146963 525923134 /nfs/dbraw/zinc/92/31/34/525923134.db2.gz KBPMFSWVNOWDOG-AHWVRZQESA-N 1 0 460.574 4.439 50 0 JIAARO Cc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1CCCC(=O)NCCC[NH+]1C[C@H](C)C[C@@H](C)C1 ZINC000020417034 525992204 /nfs/dbraw/zinc/99/22/04/525992204.db2.gz SGHAUXCCPXTDNH-NHCUHLMSSA-N 1 0 477.653 4.068 50 0 JIAARO O=C(CCC(=O)N1Cc2cccn2-c2ccccc21)NCC1CC[NH+](Cc2ccccc2F)CC1 ZINC000021663698 526383201 /nfs/dbraw/zinc/38/32/01/526383201.db2.gz NGHNRNOWVFBDFK-UHFFFAOYSA-N 1 0 474.580 4.272 50 0 JIAARO Cc1noc(C)c1CC(=O)N1CCOc2ccc(C[NH+]3CCC(OCc4ccccc4)CC3)cc2C1 ZINC000014991112 526479040 /nfs/dbraw/zinc/47/90/40/526479040.db2.gz GLZJHBBZEPFPKC-UHFFFAOYSA-N 1 0 489.616 4.436 50 0 JIAARO O=C(c1cc(C2CC2)on1)N1CCc2c(cc(-c3cccc(F)c3)c(=O)n2CC[NH+]2CCCCC2)C1 ZINC000014732329 526604563 /nfs/dbraw/zinc/60/45/63/526604563.db2.gz MHYQNXFYKCBYSW-UHFFFAOYSA-N 1 0 490.579 4.204 50 0 JIAARO Cc1nc(C(=O)NCc2nnc(SCC[NH+]3CCCC3)n2-c2cccc(C(F)(F)F)c2)cs1 ZINC000014994400 526650755 /nfs/dbraw/zinc/65/07/55/526650755.db2.gz QNWRSIXLFIIFQH-UHFFFAOYSA-N 1 0 496.584 4.169 50 0 JIAARO Cc1oc2ncnc(N3CCCCC3)c2c1C(=O)NCC1CC[NH+](Cc2ccccc2F)CC1 ZINC000008597087 526794890 /nfs/dbraw/zinc/79/48/90/526794890.db2.gz LFLVWQULMATFGC-UHFFFAOYSA-N 1 0 465.573 4.303 50 0 JIAARO O=C1N(Cc2ccccc2)C(=O)C2(CC[NH+](Cc3cccnc3)CC2)N1CCc1ccccc1 ZINC000014747296 527037427 /nfs/dbraw/zinc/03/74/27/527037427.db2.gz ZILKENQOCFVNHK-UHFFFAOYSA-N 1 0 454.574 4.123 50 0 JIAARO O=C1N(Cc2ccccn2)C(=O)C2(CC[NH+]([C@@H]3CCc4ccccc4C3)CC2)N1CCc1ccccc1 ZINC000014740613 527038712 /nfs/dbraw/zinc/03/87/12/527038712.db2.gz BXGJZPFLFYVKFC-MUUNZHRXSA-N 1 0 494.639 4.481 50 0 JIAARO O=C1N(Cc2ccccn2)C(=O)C2(CC[NH+](Cc3ccccc3F)CC2)N1CCc1ccccc1 ZINC000014741391 527039407 /nfs/dbraw/zinc/03/94/07/527039407.db2.gz AQNLVHRKBSJEIR-UHFFFAOYSA-N 1 0 472.564 4.262 50 0 JIAARO Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)NCc1ccc(C[NH+](C)C)cc1 ZINC000016235317 527534822 /nfs/dbraw/zinc/53/48/22/527534822.db2.gz RYZCBLZBBZEPMA-UHFFFAOYSA-N 1 0 458.484 4.069 50 0 JIAARO Cn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H]([NH2+]CCc1nc(-c3ccccc3)cs1)C2 ZINC000014750906 527540774 /nfs/dbraw/zinc/54/07/74/527540774.db2.gz YPWRHSNDBKNSJU-HXUWFJFHSA-N 1 0 463.651 4.249 50 0 JIAARO O=C(NCCCN1CC[NH+](C2CCCCC2)CC1)c1ccc2nc(Cc3ccccc3)oc2c1 ZINC000064968005 527666356 /nfs/dbraw/zinc/66/63/56/527666356.db2.gz IMYYNTWVXHYQPD-UHFFFAOYSA-N 1 0 460.622 4.489 50 0 JIAARO Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CC[N@@H+]5CCC[C@H]5C4)c(Cl)c3N2)cc1 ZINC000000999529 553898495 /nfs/dbraw/zinc/89/84/95/553898495.db2.gz QJNWUPKMMKZQKJ-ULQDDVLXSA-N 1 0 467.923 4.425 50 0 JIAARO O=C1[C@H]2CCCCN2C(=O)N1CCCC[NH+]1CCN(c2ccccc2Oc2ccccc2)CC1 ZINC000002183390 554081209 /nfs/dbraw/zinc/08/12/09/554081209.db2.gz HMXULAHXYGAILL-XMMPIXPASA-N 1 0 462.594 4.198 50 0 JIAARO COc1ccc(OC)c(-n2c(CNC3CC[NH+](Cc4ccccc4)CC3)nc3ccccc3c2=O)c1 ZINC000002861730 554388575 /nfs/dbraw/zinc/38/85/75/554388575.db2.gz VKNWWBXHQYHQJF-UHFFFAOYSA-N 1 0 484.600 4.157 50 0 JIAARO CCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000008868851 554762647 /nfs/dbraw/zinc/76/26/47/554762647.db2.gz LTXHXGNRGPNNSR-DEOSSOPVSA-N 1 0 464.562 4.477 50 0 JIAARO COc1ccc([C@H](CNC(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)[NH+](C)C)cc1 ZINC000008941353 554831942 /nfs/dbraw/zinc/83/19/42/554831942.db2.gz SSZAHBXCPFCJKR-FQEVSTJZSA-N 1 0 484.950 4.398 50 0 JIAARO CCCC[N@H+](CC)CCNC(=O)c1ccc(C[S@@](=O)c2ccc(Br)cc2)o1 ZINC000009115590 554902548 /nfs/dbraw/zinc/90/25/48/554902548.db2.gz GLRNLDDVUKNQJG-MHZLTWQESA-N 1 0 455.418 4.202 50 0 JIAARO COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](C(C)C)[NH2+][C@]23C(=O)Nc2c3cc(Cl)cc2C)c1 ZINC000009129749 554928372 /nfs/dbraw/zinc/92/83/72/554928372.db2.gz UMGMCNNFZHESAJ-GGUMNFRJSA-N 1 0 457.958 4.086 50 0 JIAARO C[C@H]1CCC[C@H](C)[NH+]1CCCNC(=O)CN1c2cc(Cl)ccc2Oc2ncccc2C1=O ZINC000009151507 554938963 /nfs/dbraw/zinc/93/89/63/554938963.db2.gz TXNTYSKBWURSJF-IRXDYDNUSA-N 1 0 456.974 4.257 50 0 JIAARO CCCn1c2ccccc2c2cnn(CC(=O)NCC3CC[NH+](Cc4cccc(C)c4)CC3)c(=O)c21 ZINC000009153418 554943226 /nfs/dbraw/zinc/94/32/26/554943226.db2.gz ZTDMXYWUJYBJGY-UHFFFAOYSA-N 1 0 485.632 4.098 50 0 JIAARO C[NH+]1CCC(N(Cc2ccco2)S(=O)(=O)c2ccc(-c3cc(C(F)(F)F)on3)s2)CC1 ZINC000009268853 555043960 /nfs/dbraw/zinc/04/39/60/555043960.db2.gz PYNKLJFDNVXELC-UHFFFAOYSA-N 1 0 475.514 4.300 50 0 JIAARO COc1cc(NC(=O)c2ccco2)c(C(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)cc1OC ZINC000009335867 555103480 /nfs/dbraw/zinc/10/34/80/555103480.db2.gz SXDVLDYQVCHYIM-UHFFFAOYSA-N 1 0 477.561 4.465 50 0 JIAARO C[C@H]1CCCC[N@@H+]1CCCNC(=O)c1cc(S(=O)(=O)NCc2ccco2)c(Cl)cc1Cl ZINC000009377525 555139175 /nfs/dbraw/zinc/13/91/75/555139175.db2.gz BLJGVAGTZBAXBP-HNNXBMFYSA-N 1 0 488.437 4.059 50 0 JIAARO COC(=O)c1cccc(OC[C@H](O)C[NH2+]C[C@H](c2c[nH]c3ccccc32)c2ccc(OC)cc2)c1 ZINC000009396646 555158830 /nfs/dbraw/zinc/15/88/30/555158830.db2.gz VJXRGCWSYCDXAG-BWKNWUBXSA-N 1 0 474.557 4.125 50 0 JIAARO Cc1nn(C)c2nc(C)c(CCC(=O)NCCC[NH+]3CCC(Cc4ccccc4)CC3)c(C)c12 ZINC000009408617 555171364 /nfs/dbraw/zinc/17/13/64/555171364.db2.gz PACFHTUKCLPECL-UHFFFAOYSA-N 1 0 461.654 4.287 50 0 JIAARO CCC[NH+](CCC)CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(CCOC)[C@@H]1c1cccs1 ZINC000009432652 555202075 /nfs/dbraw/zinc/20/20/75/555202075.db2.gz OSBICLOUQWDZEI-DNQXCXABSA-N 1 0 471.667 4.304 50 0 JIAARO CCCC[N@H+](CC)CCCNC(=O)[C@H]1c2ccccc2C(=O)N(CCOC)[C@@H]1c1cccs1 ZINC000009432744 555202201 /nfs/dbraw/zinc/20/22/01/555202201.db2.gz NACLZDDCXPCEKE-BJKOFHAPSA-N 1 0 471.667 4.304 50 0 JIAARO CC[NH+]1CCN(c2ccc(NC(=O)c3ccccc3SCC(=O)NCc3ccco3)cc2)CC1 ZINC000009516317 555307795 /nfs/dbraw/zinc/30/77/95/555307795.db2.gz KAJHBDUIADGQJH-UHFFFAOYSA-N 1 0 478.618 4.082 50 0 JIAARO COc1ccc([C@@H](CNC(=O)CSc2nnc(C)n2-c2ccccc2)[NH+]2CCCCC2)cc1 ZINC000009516747 555308780 /nfs/dbraw/zinc/30/87/80/555308780.db2.gz JKYCSYAVZKXCPL-HSZRJFAPSA-N 1 0 465.623 4.020 50 0 JIAARO O=C(NCC1([NH+]2CCCCC2)CCCCC1)c1cccc(CN2C(=O)c3ccccc3C2=O)c1 ZINC000013145664 555343234 /nfs/dbraw/zinc/34/32/34/555343234.db2.gz GBRMJJWAMPIBSL-UHFFFAOYSA-N 1 0 459.590 4.401 50 0 JIAARO COc1ccc([C@@H](CNC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc32)[NH+]2CCCCC2)cc1 ZINC000013149963 555354101 /nfs/dbraw/zinc/35/41/01/555354101.db2.gz OSKMMBRMFFAXTH-HHHXNRCGSA-N 1 0 496.611 4.410 50 0 JIAARO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2cc3ccccc3o2)CC1 ZINC000009672635 555395393 /nfs/dbraw/zinc/39/53/93/555395393.db2.gz MEYSKBPEWGMQLO-UHFFFAOYSA-N 1 0 496.633 4.002 50 0 JIAARO Cc1ccc2oc(=O)c3cc(C(=O)NCCC[NH+]4CCN(c5ccc(F)cc5)CC4)sc3c2c1 ZINC000009611185 555443103 /nfs/dbraw/zinc/44/31/03/555443103.db2.gz QSMVGWDKAYKACK-UHFFFAOYSA-N 1 0 479.577 4.397 50 0 JIAARO COc1ccc([C@@H](CNC(=O)c2cc(-c3ccncc3)nc3ccccc32)[NH+](C)C)cc1OC ZINC000009614117 555450451 /nfs/dbraw/zinc/45/04/51/555450451.db2.gz XEQNEGKWWOEREX-XMMPIXPASA-N 1 0 456.546 4.347 50 0 JIAARO C[C@@H]1CCC[N@H+](CCCNC(=O)c2ccc(CS(=O)(=O)c3c(Cl)cccc3Cl)o2)C1 ZINC000009731662 555468584 /nfs/dbraw/zinc/46/85/84/555468584.db2.gz GKHPUEVLISYSPC-OAHLLOKOSA-N 1 0 473.422 4.412 50 0 JIAARO O=C(NCCC[N@H+](Cc1ccco1)C1CCCC1)c1ccc2c(c1)nc1n(c2=O)CCCCC1 ZINC000009777083 555495647 /nfs/dbraw/zinc/49/56/47/555495647.db2.gz WPJKIZYGZPKGNM-UHFFFAOYSA-N 1 0 462.594 4.281 50 0 JIAARO O[C@H](COc1ccc(-c2csnn2)cc1)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000019834907 555506397 /nfs/dbraw/zinc/50/63/97/555506397.db2.gz SAZBFACXQDQIBH-VWLOTQADSA-N 1 0 486.641 4.352 50 0 JIAARO C[C@@H]([NH2+]CC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)c1ccccc1 ZINC000013638398 555545698 /nfs/dbraw/zinc/54/56/98/555545698.db2.gz ICUAPPFGUNQSEQ-QGZVFWFLSA-N 1 0 450.004 4.194 50 0 JIAARO CC[N@@H+]1CCC[C@H]1CNC(=O)C1CCN(C(=O)c2cc3sccc3n2Cc2ccc(F)cc2)CC1 ZINC000009847894 555549714 /nfs/dbraw/zinc/54/97/14/555549714.db2.gz GSYYIBKJDQAZAC-QFIPXVFZSA-N 1 0 496.652 4.343 50 0 JIAARO CC1CCN(c2nc3ccccc3nc2SCC(=O)N2CC[NH+](C3CCCC3)CC2)CC1 ZINC000020069414 555626262 /nfs/dbraw/zinc/62/62/62/555626262.db2.gz RIXVRIVAQSXXFD-UHFFFAOYSA-N 1 0 453.656 4.045 50 0 JIAARO CC[NH+]1CCN(c2ccc(NC(=O)Cc3csc(COc4ccc(F)cc4)n3)cc2C)CC1 ZINC000010394537 555704973 /nfs/dbraw/zinc/70/49/73/555704973.db2.gz DODKPKQMHHSEIK-UHFFFAOYSA-N 1 0 468.598 4.493 50 0 JIAARO O=C(C[NH+]1CCC(C(=O)Nc2ccccc2)CC1)N1CCC[C@@H](c2nc3ccccc3s2)C1 ZINC000014169812 555721506 /nfs/dbraw/zinc/72/15/06/555721506.db2.gz BPPQYUPSCBYJMC-HXUWFJFHSA-N 1 0 462.619 4.353 50 0 JIAARO CC[NH+](CC)CCNC(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1[S@]2=O ZINC000020242529 555739072 /nfs/dbraw/zinc/73/90/72/555739072.db2.gz FXRXHYLUTVPZOT-DHUJRADRSA-N 1 0 493.604 4.224 50 0 JIAARO Cc1c(C(=O)N2CCC([NH+]3CCCCC3)CC2)cnn1-c1nccc(-c2cc3ccccc3o2)n1 ZINC000020256640 555744123 /nfs/dbraw/zinc/74/41/23/555744123.db2.gz JPDHANSMQKDLFQ-UHFFFAOYSA-N 1 0 470.577 4.474 50 0 JIAARO CC[NH+]1CCC(NC(=O)CSc2nc3sc4c(c3c(=O)n2C2CCCC2)CC[C@@H](C)C4)CC1 ZINC000010865283 555744191 /nfs/dbraw/zinc/74/41/91/555744191.db2.gz ITVWLWWDYDCWHF-MRXNPFEDSA-N 1 0 488.723 4.391 50 0 JIAARO COc1ccc(CC(=O)N[C@H](C)[C@@H](c2cccs2)[NH+]2CCN(c3ccccc3)CC2)cc1OC ZINC000020288485 555758033 /nfs/dbraw/zinc/75/80/33/555758033.db2.gz ICEMHPFMMJBIHD-HRFSGMKKSA-N 1 0 479.646 4.376 50 0 JIAARO O=C(NCC1CC[NH+](Cc2ccc(F)cc2)CC1)[C@H](Cc1ccccc1)N1Cc2ccccc2C1=O ZINC000020531278 555798707 /nfs/dbraw/zinc/79/87/07/555798707.db2.gz ZPBIDXBTCALCJI-NDEPHWFRSA-N 1 0 485.603 4.421 50 0 JIAARO O=C1N(Cc2ccccn2)C(=O)C2(CC[NH+](Cc3c(F)cccc3F)CC2)N1Cc1ccccc1 ZINC000014532333 555819873 /nfs/dbraw/zinc/81/98/73/555819873.db2.gz LTIWDCYGBSBWEI-UHFFFAOYSA-N 1 0 476.527 4.359 50 0 JIAARO CCN(CC)C(=O)[C@@H]1CCC[N@H+](Cc2ccc3c(c2)CN(Cc2cc(OC)ccc2OC)CCO3)C1 ZINC000011788838 555823274 /nfs/dbraw/zinc/82/32/74/555823274.db2.gz LMCZGPBEAIQAEM-HSZRJFAPSA-N 1 0 495.664 4.179 50 0 JIAARO Cc1ccc(C(=O)NCCc2nnc3n2CC[N@@H+](Cc2ccc4c(c2)Cc2ccccc2-4)CC3)c(C)c1 ZINC000011841938 555834549 /nfs/dbraw/zinc/83/45/49/555834549.db2.gz BKHHRHLODRXNOF-UHFFFAOYSA-N 1 0 491.639 4.497 50 0 JIAARO Cc1nn(-c2ccccc2Cl)c2sc(C(=O)Nc3ccc(N4CC[NH+](C)CC4)nc3)cc12 ZINC000014810326 555840301 /nfs/dbraw/zinc/84/03/01/555840301.db2.gz GEAATDMNEXALPE-UHFFFAOYSA-N 1 0 466.998 4.448 50 0 JIAARO COc1ccc(NC(=O)CC[C@H]2C[N@H+](Cc3ccccc3Cl)CC[C@H]2N2CCOCC2)cc1 ZINC000014997139 555842745 /nfs/dbraw/zinc/84/27/45/555842745.db2.gz VPIPQWLDKLQNNT-SQJMNOBHSA-N 1 0 472.029 4.290 50 0 JIAARO Cc1ccc(C[N@H+]2CCN(C(=S)NCC(=O)N[C@@H]3CCCC[C@H]3C)CC23CCCCC3)cc1 ZINC000020688042 555847341 /nfs/dbraw/zinc/84/73/41/555847341.db2.gz FQUWDKZMTAUNSB-ISKFKSNPSA-N 1 0 470.727 4.385 50 0 JIAARO O=C(N[C@H]1CCCCNC1=O)c1ccc(N2CCC([NH2+]CCc3ccc4ccccc4c3)CC2)cc1 ZINC000015006917 555851531 /nfs/dbraw/zinc/85/15/31/555851531.db2.gz FRUXJXGJARZMJN-NDEPHWFRSA-N 1 0 484.644 4.039 50 0 JIAARO COc1ccc(CC[C@H](C)[NH+]2CCC([C@]3(C)NC(=O)N(Cc4ccc(F)cc4)C3=O)CC2)cc1 ZINC000015007379 555851852 /nfs/dbraw/zinc/85/18/52/555851852.db2.gz AKSJYJSEAUHZJX-PPHZAIPVSA-N 1 0 467.585 4.378 50 0 JIAARO O=C(NC1CC1)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)CN1C1CC[NH+](CCc2ccccc2)CC1 ZINC000015007388 555851872 /nfs/dbraw/zinc/85/18/72/555851872.db2.gz OVSLBEODHQGMSA-BVAGGSTKSA-N 1 0 489.689 4.084 50 0 JIAARO COc1ccc(CCc2nc3cccnc3n2C2CCN(C(=O)[C@@H]3CCCCC[N@@H+]3C)CC2)cc1 ZINC000015068602 555868764 /nfs/dbraw/zinc/86/87/64/555868764.db2.gz ZRAFCTWLHYKFEU-VWLOTQADSA-N 1 0 475.637 4.263 50 0 JIAARO Cc1cnc(-n2ncc(C(=O)N3CC[C@@H]([NH+](C)C)C3)c2-c2cccs2)nc1-c1ccc(F)cc1 ZINC000011975317 555875599 /nfs/dbraw/zinc/87/55/99/555875599.db2.gz GSUVUOOWIVUPRR-LJQANCHMSA-N 1 0 476.581 4.281 50 0 JIAARO COc1ccc(C[N@@H+]2CCC[C@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)c(C)c1C ZINC000012001373 555882513 /nfs/dbraw/zinc/88/25/13/555882513.db2.gz MDQRUYHVSNPQML-HSZRJFAPSA-N 1 0 450.627 4.048 50 0 JIAARO C[C@H](NC(=O)c1cc(F)ccc1F)c1nnc2n1CC[N@@H+](Cc1cc3ccccc3s1)CC2 ZINC000012021448 555885712 /nfs/dbraw/zinc/88/57/12/555885712.db2.gz BRFGNUBNNFAYGR-HNNXBMFYSA-N 1 0 467.545 4.320 50 0 JIAARO COc1cccc(-c2ccnc(-n3ncc(C(=O)NCC[NH+]4CCC(c5ccccc5)CC4)c3C)n2)c1 ZINC000012034968 555888511 /nfs/dbraw/zinc/88/85/11/555888511.db2.gz LPCSUIMOKHUUIZ-UHFFFAOYSA-N 1 0 496.615 4.256 50 0 JIAARO c1ccc(Cn2c(SCCN3CCOCC3)nnc2C2CC[NH+](C[C@H]3CC=CCC3)CC2)cc1 ZINC000012042819 555895037 /nfs/dbraw/zinc/89/50/37/555895037.db2.gz SZBIKRUZJRBUEW-QHCPKHFHSA-N 1 0 481.710 4.286 50 0 JIAARO Cc1nn(C)c(C)c1[C@@H](C)[NH2+]C1CCN(c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)CC1 ZINC000012052741 555896690 /nfs/dbraw/zinc/89/66/90/555896690.db2.gz GVTWFUPCQJONMG-GOSISDBHSA-N 1 0 489.620 4.015 50 0 JIAARO COC[C@H]1CCC[N@H+](Cc2ccc3c(c2)CN(C(=O)Cc2c(C)[nH]c4ccccc42)CCO3)C1 ZINC000012098549 555905483 /nfs/dbraw/zinc/90/54/83/555905483.db2.gz WPCWXOMXMIEYSQ-QFIPXVFZSA-N 1 0 461.606 4.298 50 0 JIAARO CC(C)c1ccc(C[N@H+]2CCc3nnc([C@@H](C)NC(=O)c4cc(F)ccc4F)n3CC2)cc1 ZINC000012124496 555910013 /nfs/dbraw/zinc/91/00/13/555910013.db2.gz KNTJGZTWSBFJJR-QGZVFWFLSA-N 1 0 453.537 4.229 50 0 JIAARO O=c1c2c(ncn1CCc1ccccc1Cl)sc1c2CC[C@H]([NH2+]CCc2cccnc2)C1 ZINC000012149531 555921559 /nfs/dbraw/zinc/92/15/59/555921559.db2.gz IJINNULZPSTFDA-IBGZPJMESA-N 1 0 465.022 4.439 50 0 JIAARO O=c1cc(CN2CCC[N@@H+](Cc3ccc(C(F)(F)F)cc3)CC2)nc2ccc(Cl)cn12 ZINC000022377237 555927822 /nfs/dbraw/zinc/92/78/22/555927822.db2.gz MEMZDWZUVGQDOS-UHFFFAOYSA-N 1 0 450.892 4.075 50 0 JIAARO CN(C(=O)c1ccn(C)n1)[C@@H](Cc1ccccc1)C1CC[NH+](Cc2ccc(F)c(F)c2)CC1 ZINC000012166625 555933150 /nfs/dbraw/zinc/93/31/50/555933150.db2.gz FWRKLOFZPMYLOV-VWLOTQADSA-N 1 0 452.549 4.294 50 0 JIAARO C[C@]1(C(=O)NC2CCCCCC2)Cn2c3ccoc3cc2C(=O)N1CC[NH+]1CCCCCC1 ZINC000015675869 555934861 /nfs/dbraw/zinc/93/48/61/555934861.db2.gz ALIALZITEIQXNM-AREMUKBSSA-N 1 0 454.615 4.164 50 0 JIAARO COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)N(C)CCC[NH+]3CCCCC3)c21 ZINC000012191611 555939188 /nfs/dbraw/zinc/93/91/88/555939188.db2.gz RRFHMASDVVXVGY-UHFFFAOYSA-N 1 0 483.657 4.150 50 0 JIAARO C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)C1=O ZINC000022918676 555972346 /nfs/dbraw/zinc/97/23/46/555972346.db2.gz BXKABRMRMPZDPJ-HKBQPEDESA-N 1 0 494.639 4.307 50 0 JIAARO Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)Cc2ccco2)cc1 ZINC000023053442 556002739 /nfs/dbraw/zinc/00/27/39/556002739.db2.gz LJEJZBJJFQUGQH-UHFFFAOYSA-N 1 0 495.645 4.081 50 0 JIAARO CSc1nc2nc(C)c(CCC(=O)NC[C@H](c3cccs3)[NH+]3CCC(C)CC3)c(C)n2n1 ZINC000023055312 556003684 /nfs/dbraw/zinc/00/36/84/556003684.db2.gz GIJVZAZEYXEKOK-LJQANCHMSA-N 1 0 472.684 4.047 50 0 JIAARO CC[NH+]1CCN([C@H](c2ccc(Cl)cc2)c2c(O)cc(C)n(Cc3ccccc3)c2=O)CC1 ZINC000023086407 556007431 /nfs/dbraw/zinc/00/74/31/556007431.db2.gz GQZKHLXZAJRKDI-RUZDIDTESA-N 1 0 451.998 4.291 50 0 JIAARO CN(Cc1cnc2ccccn12)C(=O)CC[N@H+]1Cc2ccccc2O[C@H](c2ccccc2F)C1 ZINC000023128413 556017691 /nfs/dbraw/zinc/01/76/91/556017691.db2.gz LFHXQEWDETTZRT-VWLOTQADSA-N 1 0 458.537 4.458 50 0 JIAARO COc1ccc2cc(C(=O)N3CCC([C@H](C)C(=O)N4CC[NH+](C5CCCCC5)CC4)CC3)[nH]c2c1 ZINC000015868615 556045668 /nfs/dbraw/zinc/04/56/68/556045668.db2.gz QDNSHAOTQZIMKT-FQEVSTJZSA-N 1 0 480.653 4.142 50 0 JIAARO O=C(Nc1cccc(N2CCC([NH2+]CCN3CC[C@@H](c4ccccc4)C3)CC2)c1)c1cccnc1 ZINC000023359897 556048969 /nfs/dbraw/zinc/04/89/69/556048969.db2.gz MKRPCQBZRKTOBP-RUZDIDTESA-N 1 0 469.633 4.382 50 0 JIAARO O=C(NCc1cccnc1)[C@@H]1C[C@H]([NH2+]Cc2ccc3ccccc3c2)CN1C1Cc2ccccc2C1 ZINC000023374695 556050105 /nfs/dbraw/zinc/05/01/05/556050105.db2.gz HBENFNMCLGSXSB-JDXGNMNLSA-N 1 0 476.624 4.251 50 0 JIAARO C[NH+](C)[C@H](CNC(=O)CSc1nnc(N2CCCC2)n1-c1ccccc1Cl)c1ccccc1 ZINC000012565240 556062137 /nfs/dbraw/zinc/06/21/37/556062137.db2.gz SKLCZBGBLHYFQB-OAQYLSRUSA-N 1 0 485.057 4.032 50 0 JIAARO COc1ccc(CN(C)CC(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4)CC3)cc2)cc1F ZINC000012588466 556085020 /nfs/dbraw/zinc/08/50/20/556085020.db2.gz UDHAHVKQFDZYLB-UHFFFAOYSA-N 1 0 476.596 4.227 50 0 JIAARO CC[N@@H+]1CCc2c(sc3c2C(=O)N[C@H](c2cc(I)c(OC)c(OC)c2)N3)C1 ZINC000015947281 556085215 /nfs/dbraw/zinc/08/52/15/556085215.db2.gz NURLLWOUGRJJBF-KRWDZBQOSA-N 1 0 499.374 4.177 50 0 JIAARO O=C(NC[C@@H](c1ccco1)[NH+]1CCCC1)c1ccc(Cl)c(NS(=O)(=O)c2ccc(F)cc2)c1 ZINC000023967654 556107366 /nfs/dbraw/zinc/10/73/66/556107366.db2.gz ONTUGBACUWVLIF-NRFANRHFSA-N 1 0 491.972 4.440 50 0 JIAARO Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N[C@H](C[NH+](C)C)c3ccccc3)cc2)cc1C ZINC000024928756 556164352 /nfs/dbraw/zinc/16/43/52/556164352.db2.gz INRKFLAJOCJQEK-XMMPIXPASA-N 1 0 451.592 4.137 50 0 JIAARO O[C@@H](Cn1c2ccccc2c2cc(Br)ccc21)C[NH+]1CCN(c2nccs2)CC1 ZINC000024981653 556168378 /nfs/dbraw/zinc/16/83/78/556168378.db2.gz JSPYXAJLEQZCRS-QGZVFWFLSA-N 1 0 471.424 4.197 50 0 JIAARO Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)NC[C@H](c2ccccc2)[NH+]2CCCC2)cc1 ZINC000013011097 556203290 /nfs/dbraw/zinc/20/32/90/556203290.db2.gz BOBAWQPVUWZEBE-AREMUKBSSA-N 1 0 452.558 4.261 50 0 JIAARO COc1ccc([C@@H](C[NH2+]Cc2cc(Br)ccc2OC(F)F)N2CCOCC2)cc1 ZINC000025262074 556206436 /nfs/dbraw/zinc/20/64/36/556206436.db2.gz WBIKEHXBYVFFRH-LJQANCHMSA-N 1 0 471.342 4.222 50 0 JIAARO CCOC(=O)C1CC[NH+]([C@@H](c2cccc(OC)c2)c2c(O)cc(C)n(Cc3ccccc3)c2=O)CC1 ZINC000017296953 556252186 /nfs/dbraw/zinc/25/21/86/556252186.db2.gz ALCWUUNNXNMVKG-MHZLTWQESA-N 1 0 490.600 4.284 50 0 JIAARO C[C@@H]1[NH2+][C@@]2(c3ccccc3N(Cc3ccc(F)cc3)C2=O)[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]21 ZINC000018032762 556278411 /nfs/dbraw/zinc/27/84/11/556278411.db2.gz QRTCHJIMWRYDOL-AFFVTSBVSA-N 1 0 489.934 4.019 50 0 JIAARO COc1ccc(C(NC(=O)C[N@@H+]2CCC[C@@H](C(=O)Nc3ccccc3)C2)c2ccc(OC)cc2)cc1 ZINC000027572000 556298546 /nfs/dbraw/zinc/29/85/46/556298546.db2.gz OHXVACDXEUPRAS-HSZRJFAPSA-N 1 0 487.600 4.260 50 0 JIAARO CCCc1ccc([C@H]([NH2+]CC(=O)NCC(=O)Nc2ccccc2Br)C(C)C)cc1 ZINC000028731403 556340719 /nfs/dbraw/zinc/34/07/19/556340719.db2.gz MUQLVILZBMLYRX-HSZRJFAPSA-N 1 0 460.416 4.443 50 0 JIAARO CC(C)OCCCn1cnc2sc3c(c2c1=O)CC[C@@H]([NH2+]Cc1cc(F)c(F)c(F)c1)C3 ZINC000019743961 556365494 /nfs/dbraw/zinc/36/54/94/556365494.db2.gz NNPZZMAQBBZBBR-OAHLLOKOSA-N 1 0 465.541 4.338 50 0 JIAARO CC(=O)c1cccc(NC(=O)COc2cc(N3CC[NH+](C)CC3)c3ccccc3c2Cl)c1 ZINC000030954757 556389714 /nfs/dbraw/zinc/38/97/14/556389714.db2.gz WSHNVWCMOZUMKG-UHFFFAOYSA-N 1 0 451.954 4.465 50 0 JIAARO O=C(NCCC[NH+]1CCN(c2ccccc2)CC1)c1cc(-c2ccccn2)nc2ccccc21 ZINC000031240633 556394932 /nfs/dbraw/zinc/39/49/32/556394932.db2.gz UBZXPZPKXCISOR-UHFFFAOYSA-N 1 0 451.574 4.239 50 0 JIAARO COc1ccc(N2C(=O)c3ccccc3/C(=C\NC[C@@H](c3ccco3)[NH+]3CCCC3)C2=O)cc1OC ZINC000024075479 563020365 /nfs/dbraw/zinc/02/03/65/563020365.db2.gz KLTYFVLHAGCPAY-UCPLLFFYSA-N 1 0 487.556 4.251 50 0 JIAARO C[N@@H+]1CCCCC[C@@H]1C(=O)NCCCOc1ccc(CN2CCN(c3ccccc3Cl)CC2)cc1 ZINC000055243494 569591267 /nfs/dbraw/zinc/59/12/67/569591267.db2.gz HZRWAXGZZGQGOP-HHHXNRCGSA-N 1 0 499.099 4.422 50 0 JIAARO COC(=O)c1ccc(N2CC[NH+](Cc3ccccc3)CC2)c(NC(=O)COc2ccc(C)cc2)c1 ZINC000057222753 569594822 /nfs/dbraw/zinc/59/48/22/569594822.db2.gz DLQKLEZLMINQDU-UHFFFAOYSA-N 1 0 473.573 4.121 50 0 JIAARO Cn1c(CC[NH+]2CCN(c3ccc(F)cc3)CC2)nc2cc(NC(=O)COc3ccccc3)ccc21 ZINC000057264474 569595164 /nfs/dbraw/zinc/59/51/64/569595164.db2.gz POXQXKOWDFZZBN-UHFFFAOYSA-N 1 0 487.579 4.095 50 0 JIAARO CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)[C@@H](C)[NH2+][C@H](C)c1ccccc1C ZINC000057318524 569598617 /nfs/dbraw/zinc/59/86/17/569598617.db2.gz QEUITELISHKWHA-WOJBJXKFSA-N 1 0 455.599 4.307 50 0 JIAARO C[C@@H]([NH2+]CC(=O)Nc1ccccc1C(=O)NCc1ccco1)c1ccc(Br)cc1 ZINC000057383551 569599469 /nfs/dbraw/zinc/59/94/69/569599469.db2.gz FSEGYYKYWNXTQE-OAHLLOKOSA-N 1 0 456.340 4.261 50 0 JIAARO C[C@H]([NH2+]CC(=O)Nc1ccccc1C(=O)NCc1ccco1)c1ccc(Br)cc1 ZINC000057383548 569599548 /nfs/dbraw/zinc/59/95/48/569599548.db2.gz FSEGYYKYWNXTQE-HNNXBMFYSA-N 1 0 456.340 4.261 50 0 JIAARO Cc1cccc2c1NC(=O)[C@]21[N@@H+]2CCC[C@@H]2[C@@H](C(=O)c2ccccc2)[C@@]12c1ccccc1NC2=O ZINC000059487378 569605326 /nfs/dbraw/zinc/60/53/26/569605326.db2.gz FZIFLTRWNWZNKI-AVKZGCRPSA-N 1 0 463.537 4.010 50 0 biogenic JIAARO CC[NH+]1CCN(c2ccc(F)cc2[C@H](C)NC(=O)Cn2c(CSC)nc3ccccc32)CC1 ZINC000060331347 569608855 /nfs/dbraw/zinc/60/88/55/569608855.db2.gz UMVSPKMQQVAOSH-SFHVURJKSA-N 1 0 469.630 4.058 50 0 JIAARO Cc1ccccc1-n1nnnc1SCC(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000062276419 569610611 /nfs/dbraw/zinc/61/06/11/569610611.db2.gz NIBKPCUBDIWIQR-UHFFFAOYSA-N 1 0 499.644 4.024 50 0 JIAARO CCOc1cc(C(=O)N[C@@H](C)c2cc(F)ccc2N2CC[NH+](C)CC2)ccc1OCc1cccnc1 ZINC000062591988 569612661 /nfs/dbraw/zinc/61/26/61/569612661.db2.gz LWRMXZVQFFHSGJ-FQEVSTJZSA-N 1 0 492.595 4.441 50 0 JIAARO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)c1cccc(Cn2c(=O)c3cccn3c3cccnc32)c1 ZINC000033018534 569618391 /nfs/dbraw/zinc/61/83/91/569618391.db2.gz ZQECQZQJXPWXEX-QHCPKHFHSA-N 1 0 471.605 4.082 50 0 JIAARO CCCCOc1ccc(S(=O)(=O)N2CCN(c3cc(C)[nH+]c(NC4CCCCC4)n3)CC2)cc1 ZINC000064814571 569632319 /nfs/dbraw/zinc/63/23/19/569632319.db2.gz QQAUWVCBMTZWLO-UHFFFAOYSA-N 1 0 487.670 4.219 50 0 JIAARO Cc1cc(C)c2c(n1)SCCN2C(=O)Nc1cccc(C(=O)NCCC[NH+]2CCCCC2)c1 ZINC000064816998 569634047 /nfs/dbraw/zinc/63/40/47/569634047.db2.gz DZHFYHKJCZVMJD-UHFFFAOYSA-N 1 0 467.639 4.448 50 0 JIAARO CCn1c2c(C(=O)Nc3ccc(F)cc3Cl)cnn2c(=O)c2c1CC[N@H+](Cc1ccccc1)C2 ZINC000064835957 569636463 /nfs/dbraw/zinc/63/64/63/569636463.db2.gz QVFGWCWCUVHKAT-UHFFFAOYSA-N 1 0 479.943 4.119 50 0 JIAARO CC[C@@H](Oc1ccc2c(c1)[C@H](c1cccc(F)c1)N(C(=O)C(C)C)CC2)C(=O)NCC[NH+]1CCCC1 ZINC000034686401 569645351 /nfs/dbraw/zinc/64/53/51/569645351.db2.gz BEIVGUITTSHCRI-SXOMAYOGSA-N 1 0 495.639 4.325 50 0 JIAARO CCC(=O)N1C[C@@H](c2cccc(C(F)(F)F)c2)[C@H](C[NH+]2CCN(c3cccc(OC)c3)CC2)C1 ZINC000034698096 569647637 /nfs/dbraw/zinc/64/76/37/569647637.db2.gz MXIFIEFLEVHBCJ-YKSBVNFPSA-N 1 0 475.555 4.488 50 0 JIAARO Cc1c2cc(C)c(C)c(S(=O)(=O)NCCC[NH+]3CCCC3)c2oc1C(=O)N1CCCCCC1 ZINC000065011033 569647900 /nfs/dbraw/zinc/64/79/00/569647900.db2.gz DKZJAJOPGYTNOA-UHFFFAOYSA-N 1 0 475.655 4.138 50 0 JIAARO Cc1c2cc(C)c(C)c(S(=O)(=O)NCC[NH+]3CCC(C)CC3)c2oc1C(=O)N1CCCCCC1 ZINC000065011036 569647926 /nfs/dbraw/zinc/64/79/26/569647926.db2.gz JDPDBHMZOWUPTM-UHFFFAOYSA-N 1 0 489.682 4.384 50 0 JIAARO C[C@H](C(=O)NCCC[N@H+](C)Cc1ccccc1)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000065062278 569655782 /nfs/dbraw/zinc/65/57/82/569655782.db2.gz QPLRRSWMYRDXQA-SFHVURJKSA-N 1 0 498.114 4.077 50 0 JIAARO COc1ccc(-c2nn(-c3ccc(C(F)(F)F)cc3)c(N)c2NC(=O)NCCC[NH+](C)C)cc1 ZINC000034786018 569659382 /nfs/dbraw/zinc/65/93/82/569659382.db2.gz UBKRBSCOQXEGFC-UHFFFAOYSA-N 1 0 476.503 4.222 50 0 JIAARO Cc1ccccc1[C@H]1c2ccsc2CC[N@H+]1CCC(=O)N1CCN(C(=O)c2ccco2)[C@H](C)C1 ZINC000034830265 569663818 /nfs/dbraw/zinc/66/38/18/569663818.db2.gz LWMHITUXBAWDED-IBVKSMDESA-N 1 0 477.630 4.360 50 0 JIAARO Cc1ccccc1Cn1c(C[NH+]2CCC(C(=O)NCCCN3CCOCC3)CC2)cc2ccccc21 ZINC000065314984 569672700 /nfs/dbraw/zinc/67/27/00/569672700.db2.gz BRVCLIJRMCOAEN-UHFFFAOYSA-N 1 0 488.676 4.049 50 0 JIAARO Cc1oc2ncn(CC(C)C)c(=O)c2c1C(=O)NCC1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000065329745 569674866 /nfs/dbraw/zinc/67/48/66/569674866.db2.gz CRPSLXSKWMBZAH-UHFFFAOYSA-N 1 0 471.001 4.249 50 0 JIAARO CC[NH+]1CCN(c2cc(CNC(=O)c3cn(-c4ccccc4)nc3-c3ccc(OC)cc3)ccn2)CC1 ZINC000065565235 569675927 /nfs/dbraw/zinc/67/59/27/569675927.db2.gz XPWBNXXBXUGFBR-UHFFFAOYSA-N 1 0 496.615 4.015 50 0 JIAARO COc1ccc(C2=NC3(CC[NH+](C)CC3)N=C2SCC(=O)Nc2cc(C)cc(C)c2)cc1 ZINC000035372603 569683094 /nfs/dbraw/zinc/68/30/94/569683094.db2.gz RTFCOEHAZNOBQS-UHFFFAOYSA-N 1 0 450.608 4.307 50 0 JIAARO CCOc1ccc(-c2noc(CCC(=O)N[C@H](C)c3cc(F)ccc3N3CC[NH+](CC)CC3)n2)cc1 ZINC000068822110 569692371 /nfs/dbraw/zinc/69/23/71/569692371.db2.gz ORMMSOHCRWTIDD-LJQANCHMSA-N 1 0 495.599 4.226 50 0 JIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1cc(=O)c(OCc2ccccc2Cl)c[nH]1 ZINC000071287146 569696364 /nfs/dbraw/zinc/69/63/64/569696364.db2.gz IRSXUCAKJJESMM-UHFFFAOYSA-N 1 0 451.954 4.002 50 0 JIAARO NC(=O)C1CCN(C(=O)C2CC[NH+](Cc3cc4ccccc4n3Cc3ccc(Cl)cc3)CC2)CC1 ZINC000035451413 569696897 /nfs/dbraw/zinc/69/68/97/569696897.db2.gz KOJQBTPCUQRWPW-UHFFFAOYSA-N 1 0 493.051 4.279 50 0 JIAARO O=C(C1CC[NH+](Cc2cc3ccccc3n2Cc2cccc(F)c2)CC1)N1CCC2(CC1)OCCO2 ZINC000035451513 569696922 /nfs/dbraw/zinc/69/69/22/569696922.db2.gz KIVNKVORGJPYDD-UHFFFAOYSA-N 1 0 491.607 4.406 50 0 JIAARO C[C@@H](C(=O)NCCC[NH+]1CCCCC1)C1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1 ZINC000035454162 569697417 /nfs/dbraw/zinc/69/74/17/569697417.db2.gz LFJQYTOOWACCDF-GOSISDBHSA-N 1 0 459.034 4.302 50 0 JIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)[C@@H]1CCCN(c2ncc(-c3ccccc3)cn2)C1 ZINC000035455193 569697631 /nfs/dbraw/zinc/69/76/31/569697631.db2.gz AIIWNLHCYILBLL-XMMPIXPASA-N 1 0 455.606 4.141 50 0 JIAARO Cc1c(C)c2cc(Cl)c(OCC(=O)NC3CC[NH+](Cc4ccccc4)CC3)cc2oc1=O ZINC000079487858 569707622 /nfs/dbraw/zinc/70/76/22/569707622.db2.gz NKYNLIPQNMIMJD-UHFFFAOYSA-N 1 0 454.954 4.223 50 0 JIAARO O=C(NC[C@@H]1CCC[N@@H+]2CCCC[C@H]12)[C@H]1c2ccccc2C(=O)N(C[C@@H]2CCCO2)C12CCCC2 ZINC000085878794 569716282 /nfs/dbraw/zinc/71/62/82/569716282.db2.gz IFCCIXNUNRNEOZ-CNXCYTMISA-N 1 0 479.665 4.099 50 0 biogenic JIAARO COc1ccc(NC(=O)[C@H]2Cc3ccccc3N3CC[N@H+](CCc4ccccc4)C[C@H]23)cc1OC ZINC000035870027 569718058 /nfs/dbraw/zinc/71/80/58/569718058.db2.gz DBXWCYGZMPBZQJ-AZGAKELHSA-N 1 0 471.601 4.248 50 0 JIAARO O=C(NC[C@@H]1CCC[N@@H+]2CCCC[C@H]12)c1cccc(NC(=O)c2cncc(Br)c2)c1 ZINC000096116433 569735318 /nfs/dbraw/zinc/73/53/18/569735318.db2.gz FOIUMPFEMUAUHS-LAUBAEHRSA-N 1 0 471.399 4.091 50 0 biogenic JIAARO Cc1ccc(-c2ncc(C(=O)NCc3ccco3)c(N3CC[NH+](Cc4ccccc4)CC3)n2)cc1 ZINC000035988863 569743661 /nfs/dbraw/zinc/74/36/61/569743661.db2.gz SXERWHSWCHHNNV-UHFFFAOYSA-N 1 0 467.573 4.297 50 0 JIAARO CC[NH+]1CCN(c2cc(C(C)(C)C)nc(SCc3ccc(C(=O)NCc4cccnc4)o3)n2)CC1 ZINC000036029928 569751310 /nfs/dbraw/zinc/75/13/10/569751310.db2.gz UVAHJWMOPVDESO-UHFFFAOYSA-N 1 0 494.665 4.126 50 0 JIAARO CCc1nc(-c2ccccc2)nc(N2CC[NH+](C[C@H](O)COC(C)C)CC2)c1Cc1ccccc1F ZINC000036340832 569764001 /nfs/dbraw/zinc/76/40/01/569764001.db2.gz VWTGTJSHEQBIQD-DEOSSOPVSA-N 1 0 492.639 4.344 50 0 JIAARO COC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC=C1C=C(C(C)C)CC[C@H]12 ZINC000036367780 569773114 /nfs/dbraw/zinc/77/31/14/569773114.db2.gz RXZFXXOELOTXNZ-ALMWLNPSSA-N 1 0 472.674 4.043 50 0 biogenic JIAARO C[NH+]1CCN(c2nc3nn(-c4ccccc4Cl)c(N)c3c(-c3ccc(F)c(Cl)c3)n2)CC1 ZINC000037361629 569784145 /nfs/dbraw/zinc/78/41/45/569784145.db2.gz QMVFDJXCSAYUHH-UHFFFAOYSA-N 1 0 472.355 4.262 50 0 JIAARO CC(C)CC(=O)N(CC[NH+](C)C)Cc1cc(Cl)ccc1OS(=O)(=O)c1ccc(F)cc1 ZINC000037423125 569788851 /nfs/dbraw/zinc/78/88/51/569788851.db2.gz SCBCTZUCDVWUSQ-UHFFFAOYSA-N 1 0 470.994 4.183 50 0 JIAARO CC[C@@H](C(=O)NCC[NH+](C)C)N(c1nc(-c2ccc(OC)cc2)cs1)c1ccc(OC)cc1 ZINC000037439279 569790603 /nfs/dbraw/zinc/79/06/03/569790603.db2.gz PIOJTKQEQQMOPV-QHCPKHFHSA-N 1 0 468.623 4.422 50 0 JIAARO C[C@@H]1CCCC[C@H]1NC(=O)[C@]1(C)Cn2c3ccoc3cc2C(=O)N1CC[N@H+](C)C1CCCCC1 ZINC000037443425 569791110 /nfs/dbraw/zinc/79/11/10/569791110.db2.gz RMRXTYKQFSVLDO-ZOIIRCJOSA-N 1 0 468.642 4.408 50 0 JIAARO Cc1c2c(ccc1Cl)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]2[C@H]2CCCN21 ZINC000101343126 569793713 /nfs/dbraw/zinc/79/37/13/569793713.db2.gz VSTPGKXOXGIIRZ-YHZQYDDPSA-N 1 0 471.944 4.233 50 0 JIAARO CCC(=O)N1CCc2ccc(OCc3ccc(C(=O)NCC[NH+](C)C)o3)cc2[C@H]1c1cccc(F)c1 ZINC000037605368 569798716 /nfs/dbraw/zinc/79/87/16/569798716.db2.gz YZXRWDLPTGWRTE-HHHXNRCGSA-N 1 0 493.579 4.173 50 0 JIAARO CCC1=C(C(=O)OC)[C@H](c2ccc(C)cc2C)N2C(CC(=O)NCC[C@@H]3CCC[N@@H+]3C)=CSC2=N1 ZINC000102941140 569829645 /nfs/dbraw/zinc/82/96/45/569829645.db2.gz UWNIQFODGGRYET-DFBJGRDBSA-N 1 0 496.677 4.432 50 0 JIAARO CCOC(=O)c1ccc(N2C(=O)c3ccccc3/C(=C/NC[C@@H](c3cccs3)[NH+](C)C)C2=O)cc1 ZINC000103004558 569831563 /nfs/dbraw/zinc/83/15/63/569831563.db2.gz XBIFESQTUYCJCG-AEUZFIIDSA-N 1 0 489.597 4.345 50 0 JIAARO CC(C)C[C@@H]1[NH2+][C@@]2(c3ccccc3N(Cc3ccc(F)cc3)C2=O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 ZINC000103013293 569831750 /nfs/dbraw/zinc/83/17/50/569831750.db2.gz JEXSZTVPKBXZFV-OWLPFRGLSA-N 1 0 497.570 4.392 50 0 JIAARO Cc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=C3SC=C(CC(=O)N4CCC[N@H+](C)CC4)N32)cc1 ZINC000103230522 569833895 /nfs/dbraw/zinc/83/38/95/569833895.db2.gz PRVKVTDDRUXUCI-DEOSSOPVSA-N 1 0 482.650 4.076 50 0 JIAARO CCC[N@H+](Cc1cc(OC)c(OC)c(OC)c1)Cc1cc(=O)n2nc(-c3ccccc3)sc2n1 ZINC000046032400 569843010 /nfs/dbraw/zinc/84/30/10/569843010.db2.gz KTAULUSYBKCMLM-UHFFFAOYSA-N 1 0 480.590 4.256 50 0 JIAARO CC(C)[C@@H](CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ncn(C)c1Cl)[NH+](C)C ZINC000048313073 569845650 /nfs/dbraw/zinc/84/56/50/569845650.db2.gz OFNOYRVJLOMZBO-MRXNPFEDSA-N 1 0 467.850 4.157 50 0 JIAARO COc1cccc(C[N@H+](C[C@H](O)COCC(C)C)C[C@H]2CC(c3ccc(Cl)cc3)=NO2)c1 ZINC000104982685 569847913 /nfs/dbraw/zinc/84/79/13/569847913.db2.gz YQSBJWPSPTVLDH-LADGPHEKSA-N 1 0 461.002 4.377 50 0 JIAARO Cc1ccc(OC[C@H]2c3ccsc3CCN2C(=O)C[N@H+](C[C@@H](O)COC(C)C)CC2CC2)cc1 ZINC000105004623 569849937 /nfs/dbraw/zinc/84/99/37/569849937.db2.gz GABOQKQKKIPFTH-RDGATRHJSA-N 1 0 486.678 4.059 50 0 JIAARO COc1ccc([C@H]2CC(c3ccccc3OC)=NN2C(=O)C[N@@H+]2CCCC[C@@H]2C)c(OC)c1 ZINC000105009663 569850679 /nfs/dbraw/zinc/85/06/79/569850679.db2.gz XCEFPTRFJDLEIP-FDDCHVKYSA-N 1 0 451.567 4.265 50 0 JIAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)C[C@@H](O)COC ZINC000169679247 569869658 /nfs/dbraw/zinc/86/96/58/569869658.db2.gz RKMWNKUKYOJVFN-ZJSXRUAMSA-N 1 0 474.667 4.096 50 0 JIAARO Cc1cccc(OC[C@@H]2c3ccsc3CCN2C(=O)C[N@H+](C[C@@H](O)COC(C)C)CC2CC2)c1 ZINC000169679930 569870112 /nfs/dbraw/zinc/87/01/12/569870112.db2.gz SHFWKKWZFIASQA-RCZVLFRGSA-N 1 0 486.678 4.059 50 0 JIAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)C[C@@H](O)COCC(C)C ZINC000169680384 569870505 /nfs/dbraw/zinc/87/05/05/569870505.db2.gz QRGZBJLSJXOBHE-RCZVLFRGSA-N 1 0 488.694 4.307 50 0 JIAARO COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(Cl)cc3)C[C@H]1[C@@H](C(=O)NCCC(C)C)C2 ZINC000230138065 570045923 /nfs/dbraw/zinc/04/59/23/570045923.db2.gz IJDNGSDGRNZCKZ-ZCYQVOJMSA-N 1 0 456.030 4.374 50 0 JIAARO CCOC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1)C(C)C ZINC000245325630 570064503 /nfs/dbraw/zinc/06/45/03/570064503.db2.gz BNTHIQDVVCNFLR-DENIHFKCSA-N 1 0 481.058 4.014 50 0 JIAARO COC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)CC1CC1 ZINC000245326135 570064679 /nfs/dbraw/zinc/06/46/79/570064679.db2.gz DIYPUTZVJLJPAR-RCZVLFRGSA-N 1 0 486.678 4.096 50 0 JIAARO O=C1CCCN1CCC[NH2+]Cc1nn(Cc2ccc(Cl)c(Cl)c2)nc1-c1ccccc1 ZINC000247957646 570071611 /nfs/dbraw/zinc/07/16/11/570071611.db2.gz OLEWNEORCKPRJB-UHFFFAOYSA-N 1 0 458.393 4.402 50 0 JIAARO Cc1ccccc1[C@@H]1c2ccsc2CC[N@H+]1[C@H](C)C(=O)N1CCCN(C(=O)C(C)C)CC1 ZINC000248113828 570074239 /nfs/dbraw/zinc/07/42/39/570074239.db2.gz UDZJUEYWVZNLJR-HYBUGGRVSA-N 1 0 453.652 4.109 50 0 JIAARO COc1cccc(N2CCN(C(=O)[C@@H]3CCC[N@H+](Cc4nc5ccccc5n4C(C)C)C3)CC2)c1 ZINC000248139736 570075273 /nfs/dbraw/zinc/07/52/73/570075273.db2.gz BLENMZQNJMHXLZ-JOCHJYFZSA-N 1 0 475.637 4.187 50 0 JIAARO CCN1CCN(C(=O)[C@H]2CCC[N@H+](Cc3nc4ccccc4n3Cc3ccc(Cl)cc3)C2)CC1 ZINC000249702741 570078894 /nfs/dbraw/zinc/07/88/94/570078894.db2.gz ZDHSKEIIBYGTAH-QFIPXVFZSA-N 1 0 480.056 4.114 50 0 JIAARO COc1ccc2c(c1)CCc1c(C(=O)N3CCCC4=C[C@H]5C[C@H](C[N@@H+]6CCCC[C@H]56)[C@@H]43)[nH]nc1-2 ZINC000263585628 570171229 /nfs/dbraw/zinc/17/12/29/570171229.db2.gz KWIHENJVZHCISJ-HUGNGJMYSA-N 1 0 458.606 4.219 50 0 JIAARO CN(CCC[NH+]1CCCCC1)C(=O)C[C@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C2CC2)C1=O ZINC000299771778 570176015 /nfs/dbraw/zinc/17/60/15/570176015.db2.gz XPKDIOSUWFETBU-SSEXGKCCSA-N 1 0 487.644 4.237 50 0 JIAARO COC(=O)CC[C@H]1CN(Cc2ccc(F)cc2F)CC[C@H]1[N@@H+]1CCc2cc(OC)c(OC)cc2C1 ZINC000299773957 570176186 /nfs/dbraw/zinc/17/61/86/570176186.db2.gz GOUCVZDEBHHOLQ-GBXCKJPGSA-N 1 0 488.575 4.184 50 0 JIAARO CSc1ccc2cc(C[N@@H+]3CCC[C@@H](C(N)=O)C3)c(=O)n(Cc3cccc(C(F)(F)F)c3)c2c1 ZINC000299792248 570176981 /nfs/dbraw/zinc/17/69/81/570176981.db2.gz DKQYFHXIALCHGI-GOSISDBHSA-N 1 0 489.563 4.488 50 0 JIAARO O=C(OCc1ccccc1)C1[C@@H](c2c[nH]c3ccccc32)[C@H](C(=O)OCc2ccccc2)O[N+]1=O ZINC000001234744 194077840 /nfs/dbraw/zinc/07/78/40/194077840.db2.gz SHWDCEJAWMZCSA-ILBGXUMGSA-N 1 0 470.481 4.003 50 0 aggregator JIAARO Cc1ccc(CNC(=O)CNC(=S)N2CC[N@H+](Cc3ccc(C)cc3)C3(CCCCC3)C2)cc1 ZINC000002953401 194178393 /nfs/dbraw/zinc/17/83/93/194178393.db2.gz WNYDJIYBLMZQEV-UHFFFAOYSA-N 1 0 478.706 4.315 50 0 JIAARO O=C(NCc1ccc(F)cc1)[C@H]1CCC[N@H+](Cc2cnn(-c3ccccc3)c2-n2cccc2)C1 ZINC000002960570 194181676 /nfs/dbraw/zinc/18/16/76/194181676.db2.gz ZRJGWLOAOYUAJA-QFIPXVFZSA-N 1 0 457.553 4.331 50 0 JIAARO COc1ccc(/C=C2/Sc3ccc(C(=O)NCC[NH+]4CCCCCC4)cc3NC2=O)cc1 ZINC000003060609 194222118 /nfs/dbraw/zinc/22/21/18/194222118.db2.gz MNXKPCMBSHLSPT-XQNSMLJCSA-N 1 0 451.592 4.386 50 0 JIAARO CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@H](C)[C@@H](c2cccs2)[NH+]2CCCC2)c1 ZINC000003257956 194254040 /nfs/dbraw/zinc/25/40/40/194254040.db2.gz PHFJYWOZRXOMNY-IERDGZPVSA-N 1 0 484.087 4.387 50 0 JIAARO COc1ccc([C@@H]2[C@@H](C(=O)NCCC[N@H+]3C[C@H](C)C[C@H](C)C3)c3ccccc3C(=O)N2C)cc1 ZINC000003657955 194354487 /nfs/dbraw/zinc/35/44/87/194354487.db2.gz RGQHCJMKRPQVIE-PMWPQBSLSA-N 1 0 463.622 4.090 50 0 JIAARO [NH3+]CCCCCC(=O)O[C@@H]1N=C(c2ccccc2Cl)c2cc(Br)ccc2NC1=O ZINC000003641322 194347195 /nfs/dbraw/zinc/34/71/95/194347195.db2.gz DQGISEAJGZPWKI-NRFANRHFSA-N 1 0 478.774 4.280 50 0 JIAARO Cc1ccc2c(c1)[C@@H]1C[N@H+](C)CC[C@@H]1N2C(=O)c1ccc(Cn2cc(Br)cn2)o1 ZINC000004174491 194382583 /nfs/dbraw/zinc/38/25/83/194382583.db2.gz CPVKIAHAOPJYAZ-ICSRJNTNSA-N 1 0 455.356 4.043 50 0 JIAARO C[NH+]1CCN(c2ccc(Cl)cc2NC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc32)CC1 ZINC000004058058 194373491 /nfs/dbraw/zinc/37/34/91/194373491.db2.gz FOBGDVXPHFMEST-UHFFFAOYSA-N 1 0 473.964 4.043 50 0 JIAARO O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)NCc1ccccc1C[NH+]1CCCC1 ZINC000009740443 194933678 /nfs/dbraw/zinc/93/36/78/194933678.db2.gz ZLYGVJLRIQGGFC-UHFFFAOYSA-N 1 0 464.616 4.099 50 0 JIAARO CCOc1ccc(C(=O)Nc2cc(C(=O)OC)ccc2N2CC[NH+](CC)CC2)cc1Br ZINC000009908004 195018661 /nfs/dbraw/zinc/01/86/61/195018661.db2.gz WLGCFHJGCUZAAS-UHFFFAOYSA-N 1 0 490.398 4.029 50 0 JIAARO COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC(=S)NC[C@H](c2ccccc2)[NH+](C)C)cc1 ZINC000012644013 195072856 /nfs/dbraw/zinc/07/28/56/195072856.db2.gz VDNCVHCARZUCEK-RUZDIDTESA-N 1 0 499.640 4.455 50 0 JIAARO O=C(NC[C@@H](c1ccco1)[NH+]1CCCC1)c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 ZINC000012680438 195084068 /nfs/dbraw/zinc/08/40/68/195084068.db2.gz CMKPMPYOMKSWEW-NRFANRHFSA-N 1 0 473.982 4.301 50 0 JIAARO Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)NC[C@@H](c3cccc(F)c3)[NH+](C)C)cc2)c1 ZINC000012731287 195098731 /nfs/dbraw/zinc/09/87/31/195098731.db2.gz RDIQRUOTXSQUIY-QHCPKHFHSA-N 1 0 469.582 4.276 50 0 JIAARO Cc1cccc(NS(=O)(=O)c2ccc(C(=O)NC[C@@H](c3cccc(F)c3)[NH+](C)C)cc2)c1C ZINC000012735223 195100136 /nfs/dbraw/zinc/10/01/36/195100136.db2.gz ARAPWDMIQWUHFR-DEOSSOPVSA-N 1 0 469.582 4.276 50 0 JIAARO COc1ccccc1[C@@H](CNC(=O)[C@H](NC(=O)c1ccc(Cl)cc1)C(C)C)[NH+]1CCCC1 ZINC000012768047 195115370 /nfs/dbraw/zinc/11/53/70/195115370.db2.gz BXEJYXVZHDFCMA-FYYLOGMGSA-N 1 0 458.002 4.056 50 0 JIAARO COc1ccccc1[C@@H](CNC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1)[NH+]1CCCC1 ZINC000012786233 195128270 /nfs/dbraw/zinc/12/82/70/195128270.db2.gz CEDKVYMFSDPXJG-HSZRJFAPSA-N 1 0 451.611 4.066 50 0 JIAARO COc1cc(OC)cc(C(=O)N[C@H](C(=O)NC[C@H](c2cccs2)[NH+]2CCC(C)CC2)C(C)C)c1 ZINC000012790891 195131927 /nfs/dbraw/zinc/13/19/27/195131927.db2.gz UDBCJWGSLHGDHB-VWNXMTODSA-N 1 0 487.666 4.109 50 0 JIAARO COc1ccccc1[C@@H](CNC(=O)[C@@H](NC(=O)c1ccccc1Cl)C(C)C)[NH+]1CCCC1 ZINC000012801445 195139313 /nfs/dbraw/zinc/13/93/13/195139313.db2.gz NYVCDWLSBJUBIQ-GGAORHGYSA-N 1 0 458.002 4.056 50 0 JIAARO COc1ccccc1[C@H](CNC(=O)[C@H](NC(=O)c1ccccc1Cl)C(C)C)[NH+]1CCCC1 ZINC000012801465 195139354 /nfs/dbraw/zinc/13/93/54/195139354.db2.gz NYVCDWLSBJUBIQ-JTHBVZDNSA-N 1 0 458.002 4.056 50 0 JIAARO COc1ccccc1CNC(=O)CNC(=S)N1CC[N@H+](Cc2ccc(C)cc2)C2(CCCCC2)C1 ZINC000020687962 195205432 /nfs/dbraw/zinc/20/54/32/195205432.db2.gz MEEJOWCLWNORBH-UHFFFAOYSA-N 1 0 494.705 4.015 50 0 JIAARO CC[NH+]1CCN(C[C@@H](O)CN2CCn3c4ccc(C5CCCCC5)cc4c4c3[C@@H]2CCC4)CC1 ZINC000020828655 195229669 /nfs/dbraw/zinc/22/96/69/195229669.db2.gz TWVJVHCTCLPIGE-YWEHKCAJSA-N 1 0 464.698 4.380 50 0 JIAARO O=c1c2c(ncn1CCc1ccccn1)sc1c2CC[C@H]([NH2+]Cc2ccc(F)cc2F)C1 ZINC000020997824 195264790 /nfs/dbraw/zinc/26/47/90/195264790.db2.gz AOINDBCKEYDOHZ-SFHVURJKSA-N 1 0 452.530 4.021 50 0 JIAARO C[C@@H]1CCC[N@H+](CCCNC(=O)c2cc3c(s2)-c2ccc(Cl)cc2S(=O)(=O)C3)C1 ZINC000021166963 195289144 /nfs/dbraw/zinc/28/91/44/195289144.db2.gz CLHITRWYIVNTAS-CQSZACIVSA-N 1 0 453.029 4.208 50 0 JIAARO C[C@H]1CCC[N@H+](CCCNC(=O)c2cc3c(s2)-c2ccc(Cl)cc2S(=O)(=O)C3)C1 ZINC000021166968 195289199 /nfs/dbraw/zinc/28/91/99/195289199.db2.gz CLHITRWYIVNTAS-AWEZNQCLSA-N 1 0 453.029 4.208 50 0 JIAARO COc1ccccc1N1CC[NH+](CCCNC(=O)Nc2ccc(Br)c(C)c2)CC1 ZINC000021174648 195289868 /nfs/dbraw/zinc/28/98/68/195289868.db2.gz XJMQHJITVPBKCU-UHFFFAOYSA-N 1 0 461.404 4.100 50 0 JIAARO O=C(NCCCN1CC[NH+](C2CCCCC2)CC1)c1cc(-c2cccnc2)nc2ccccc21 ZINC000021934637 195335834 /nfs/dbraw/zinc/33/58/34/195335834.db2.gz UWUQUWGLRJLZHH-UHFFFAOYSA-N 1 0 457.622 4.367 50 0 JIAARO C[N@H+](Cc1ccccc1NCC(=O)N([C@H]1CCS(=O)(=O)C1)C1CCCCC1)C1CCCCC1 ZINC000057585543 195351188 /nfs/dbraw/zinc/35/11/88/195351188.db2.gz JICYYQOGBWYAED-DEOSSOPVSA-N 1 0 475.699 4.211 50 0 JIAARO COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)NC2CC[NH+](C3CCN(C)CC3)CC2)cc1 ZINC000058104776 195364909 /nfs/dbraw/zinc/36/49/09/195364909.db2.gz FUPJPLNGHIBSQL-UHFFFAOYSA-N 1 0 474.649 4.451 50 0 JIAARO CC[NH+](CC)Cc1cccc(CNC(=O)CCNC(=O)Nc2ccc(Br)cc2)c1 ZINC000058246477 195375095 /nfs/dbraw/zinc/37/50/95/195375095.db2.gz GTMHOLRDDHNEOE-UHFFFAOYSA-N 1 0 461.404 4.119 50 0 JIAARO CC(C)CCN1C(=O)N(CCCc2ccncc2)C(=O)C12CC[NH+](Cc1cccc(O)c1)CC2 ZINC000014741658 519652440 /nfs/dbraw/zinc/65/24/40/519652440.db2.gz RRXPSWYXPMGZJO-UHFFFAOYSA-N 1 0 464.610 4.065 50 0 JIAARO CC(C)NC(=O)c1cc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)ccc1N1CC[NH2+]CC1 ZINC000033121054 519716286 /nfs/dbraw/zinc/71/62/86/519716286.db2.gz YKKSMLSUYNIXHZ-UHFFFAOYSA-N 1 0 484.666 4.083 50 0 JIAARO CC(C)c1ccc(CN(Cc2nc(C(=O)NCC[NH+](C)C)co2)Cc2ccc(F)cc2)cc1 ZINC000036072382 519835900 /nfs/dbraw/zinc/83/59/00/519835900.db2.gz DXGWJIJVHMLFDL-UHFFFAOYSA-N 1 0 452.574 4.431 50 0 JIAARO CCC[N@@H+]1CCc2nc(SCc3nc(-c4ccc(OC)cc4OC)oc3C)[nH]c(=O)c2C1 ZINC000033287196 519863773 /nfs/dbraw/zinc/86/37/73/519863773.db2.gz BLIMRSCLWOUOSP-UHFFFAOYSA-N 1 0 456.568 4.223 50 0 JIAARO CCOC[C@@H](O)C[N@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1Cl ZINC000036304986 520091717 /nfs/dbraw/zinc/09/17/17/520091717.db2.gz HXGRBVIXUPCVIU-FQEVSTJZSA-N 1 0 474.001 4.379 50 0 JIAARO CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)C[C@H](O)COC(C)C ZINC000036308868 520318704 /nfs/dbraw/zinc/31/87/04/520318704.db2.gz SZMXNXCZQRPVEW-DHLKQENFSA-N 1 0 488.694 4.484 50 0 JIAARO CCCC[N@H+](C)CCCNC(=O)Cn1ncc2c3ccccc3n(Cc3cccc(Cl)c3)c2c1=O ZINC000008611024 520401583 /nfs/dbraw/zinc/40/15/83/520401583.db2.gz TZHQHDWYIRGANN-UHFFFAOYSA-N 1 0 494.039 4.291 50 0 JIAARO CC[NH+](CC)CCNC(=O)[C@H](C)C1CCN(C(=O)c2sc(-c3ccc(F)cc3)nc2C)CC1 ZINC000065006970 520681523 /nfs/dbraw/zinc/68/15/23/520681523.db2.gz WTIDJEGROICUEU-QGZVFWFLSA-N 1 0 474.646 4.204 50 0 JIAARO CC[NH+](CC)CCNc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)C[C@@](C)(CC)OC3 ZINC000002403936 520691560 /nfs/dbraw/zinc/69/15/60/520691560.db2.gz IJTMKXQPXKAOSO-RUZDIDTESA-N 1 0 484.670 4.071 50 0 JIAARO CC[NH+](CC)Cc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)c2cc(Cl)ccc2OC)c1 ZINC000065623957 520754452 /nfs/dbraw/zinc/75/44/52/520754452.db2.gz RBEPGQVCKNZWGB-QFIPXVFZSA-N 1 0 458.002 4.111 50 0 JIAARO CCN(CC)c1onc(-c2ccccc2)c1CN(CC[NH+](C)C)C(=O)c1cccc(OC)c1 ZINC000036249519 520935193 /nfs/dbraw/zinc/93/51/93/520935193.db2.gz HRMVVANARIPJQV-UHFFFAOYSA-N 1 0 450.583 4.400 50 0 JIAARO CC1CCC(NC(=O)[C@@]2(C)Cn3c4ccoc4cc3C(=O)N2CC[N@H+](C)C2CCCCC2)CC1 ZINC000021811118 520951711 /nfs/dbraw/zinc/95/17/11/520951711.db2.gz APNNXSUTEHSYRX-HRYTWTRCSA-N 1 0 468.642 4.408 50 0 JIAARO CC[NH+]1CCN(c2cc(C(C)(C)C)nc(SCc3ccc(C(=O)N4CCCC4)cc3)n2)CC1 ZINC000036065098 521696511 /nfs/dbraw/zinc/69/65/11/521696511.db2.gz UZVMAMGEHIPCOG-UHFFFAOYSA-N 1 0 467.683 4.444 50 0 JIAARO CC[NH+]1CCN(c2cc(C)nc(SCc3cccc(C(=O)NCc4ccccc4)c3)n2)CC1 ZINC000036059177 521696917 /nfs/dbraw/zinc/69/69/17/521696917.db2.gz GZKQBZDVGPOUIE-UHFFFAOYSA-N 1 0 461.635 4.149 50 0 JIAARO CC[C@@H](C)NC(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)c1 ZINC000033033964 522215393 /nfs/dbraw/zinc/21/53/93/522215393.db2.gz HJBUPWDNQYJJGK-HXUWFJFHSA-N 1 0 498.693 4.473 50 0 JIAARO COc1cc(NC(=O)C2(N(C[C@@H]3CCC[N@@H+]4CCCC[C@H]34)C(C)=O)CCCCC2)cc(OC)c1 ZINC000043883943 522647543 /nfs/dbraw/zinc/64/75/43/522647543.db2.gz WREUVRAFUVFBKL-SQJMNOBHSA-N 1 0 471.642 4.458 50 0 JIAARO COC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)CC1CC1 ZINC000036304657 522784669 /nfs/dbraw/zinc/78/46/69/522784669.db2.gz FDQUWFSTKUEQHE-JOCHJYFZSA-N 1 0 451.567 4.201 50 0 JIAARO COC(=O)C1CC[NH+](Cc2ccc3c(c2)CN(C(=O)CCc2cc(C)cc(C)c2)CCO3)CC1 ZINC000014888339 522915912 /nfs/dbraw/zinc/91/59/12/522915912.db2.gz HRFFJDSYYYMCFB-UHFFFAOYSA-N 1 0 464.606 4.042 50 0 JIAARO COCc1ccc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CC[N@@H+](Cc2cc(C)cc(C)c2)CC3)o1 ZINC000014968539 522960487 /nfs/dbraw/zinc/96/04/87/522960487.db2.gz SWVLAUCBJQRZMU-QHCPKHFHSA-N 1 0 479.625 4.210 50 0 JIAARO CCn1c(=O)c2cc(C(=O)NCCC[NH+]3CCN(c4ccc(F)cc4)CC3)sc2c2ccccc21 ZINC000008599469 523106597 /nfs/dbraw/zinc/10/65/97/523106597.db2.gz AQJVQTZWNIDZLU-UHFFFAOYSA-N 1 0 492.620 4.317 50 0 JIAARO C[N@H+](Cc1cccc(OCCNC(=O)[C@H]2Cc3ccccc3O2)c1)Cc1cccc2cccnc21 ZINC000014988709 523316830 /nfs/dbraw/zinc/31/68/30/523316830.db2.gz JRMSQAXAVWWWOB-HHHXNRCGSA-N 1 0 467.569 4.366 50 0 JIAARO CN(Cc1ccccc1)C(=O)c1nn(C)c2c1C[C@H]([NH2+]Cc1cccc(C(F)(F)F)c1)CC2 ZINC000014755336 523344877 /nfs/dbraw/zinc/34/48/77/523344877.db2.gz DPMYDFQZQXJYOP-HXUWFJFHSA-N 1 0 456.512 4.358 50 0 JIAARO COc1ccc(/C=C/C(=O)N2CCC(Oc3ccc(C[N@H+](C)Cc4cnn(C)c4)cc3)CC2)cc1 ZINC000012455395 523385874 /nfs/dbraw/zinc/38/58/74/523385874.db2.gz AGWHEELWPOBAPM-MDWZMJQESA-N 1 0 474.605 4.144 50 0 JIAARO CCc1c(C(=O)NCc2nc(-c3ccccc3)cs2)c(=O)cc(C)n1C[C@H]1CCC[N@H+]1CC ZINC000014980458 523698704 /nfs/dbraw/zinc/69/87/04/523698704.db2.gz ZJPOYANSUVQOGC-HXUWFJFHSA-N 1 0 464.635 4.257 50 0 JIAARO COc1ccc(C(=O)NC[C@H]2CCC3(CC[NH+](CCCc4ccccc4)CC3)O2)c(OC)c1 ZINC000014976703 523708072 /nfs/dbraw/zinc/70/80/72/523708072.db2.gz IEZSACNJGQYNAO-HSZRJFAPSA-N 1 0 452.595 4.080 50 0 JIAARO COCC[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1)C[C@H](O)COCC(C)C ZINC000036306009 523736075 /nfs/dbraw/zinc/73/60/75/523736075.db2.gz HCGNJGORVASNNN-QHCPKHFHSA-N 1 0 497.636 4.370 50 0 JIAARO C[N@@H+]1CCC[C@H](C(=O)NCc2nc3ccccc3c(NCc3cccc(C(F)(F)F)c3)n2)C1 ZINC000014879449 523838075 /nfs/dbraw/zinc/83/80/75/523838075.db2.gz BGCGHLZEMHGZQB-KRWDZBQOSA-N 1 0 457.500 4.219 50 0 JIAARO COc1ccc(C[NH+]2CCC([C@@H](Cc3ccccc3)N(C)C(=O)c3cc(C)nn3C)CC2)cc1 ZINC000012244146 524024476 /nfs/dbraw/zinc/02/44/76/524024476.db2.gz QLXFTADHJWHHDP-AREMUKBSSA-N 1 0 460.622 4.333 50 0 JIAARO CN(C)C(=O)c1nn(Cc2ccccc2)c2c1C[C@@H]([N@H+](C)Cc1nc3ccccc3s1)CC2 ZINC000014749688 524032266 /nfs/dbraw/zinc/03/22/66/524032266.db2.gz VARRSIRXNSLDHD-IBGZPJMESA-N 1 0 459.619 4.232 50 0 JIAARO CNC(=O)C1CC[NH+](CC(=O)N(Cc2ccc(Cl)cc2)C23CC4CC(CC(C4)C2)C3)CC1 ZINC000012333756 524049464 /nfs/dbraw/zinc/04/94/64/524049464.db2.gz FQDZIYYHBVLSQD-UHFFFAOYSA-N 1 0 458.046 4.095 50 0 JIAARO C[C@H](CCNC(=O)c1cccc(NC(=O)c2nnc(COc3ccc(F)cc3)s2)c1)[NH+]1CCCC1 ZINC000033027738 524191755 /nfs/dbraw/zinc/19/17/55/524191755.db2.gz FMULOZSZRVJRRU-QGZVFWFLSA-N 1 0 497.596 4.113 50 0 JIAARO C[C@@H](CCc1c[nH]c2ccccc12)[NH+]1CCC2(CC1)C(=O)N(CCc1ccccc1)C(=O)N2C ZINC000014753705 524524156 /nfs/dbraw/zinc/52/41/56/524524156.db2.gz RKNCWBHHUYNADJ-NRFANRHFSA-N 1 0 458.606 4.460 50 0 JIAARO Cc1cccc(OC[C@@H]2c3ccsc3CCN2C(=O)C[N@H+](C[C@H](O)COC(C)(C)C)C2CC2)c1 ZINC000036309477 524759236 /nfs/dbraw/zinc/75/92/36/524759236.db2.gz BVAUONZMURLACZ-XUZZJYLKSA-N 1 0 486.678 4.202 50 0 JIAARO COc1ccc(OCC[NH2+]CC(=O)N2N=C(c3ccccc3)C[C@H]2c2ccc(OC)cc2)cc1 ZINC000016695686 524961935 /nfs/dbraw/zinc/96/19/35/524961935.db2.gz XHMXEUPTXURWCR-SANMLTNESA-N 1 0 459.546 4.050 50 0 JIAARO Cc1ccc(OCC(=O)Nc2ccc3c(c2)nc(CN2CC[NH+](Cc4ccccc4)CC2)n3C)cc1 ZINC000022804869 525396103 /nfs/dbraw/zinc/39/61/03/525396103.db2.gz NLEKUDMFJVBKDI-UHFFFAOYSA-N 1 0 483.616 4.217 50 0 JIAARO COc1ccc2[nH]cc([C@H](O)C[N@@H+]3CCc4ccccc4[C@@H]3CN3C(=O)c4ccccc4C3=O)c2c1 ZINC000012437039 525493795 /nfs/dbraw/zinc/49/37/95/525493795.db2.gz ZZFLEMPMVQJSPH-RRPNLBNLSA-N 1 0 481.552 4.106 50 0 biogenic JIAARO Cc1cc2c(cc3n2C[C@@](C)(C(=O)NC2CCCCC2)N(CC[N@@H+](C)C2CCCCC2)C3=O)o1 ZINC000021810868 525616578 /nfs/dbraw/zinc/61/65/78/525616578.db2.gz OWKZHZULFNHINB-MHZLTWQESA-N 1 0 468.642 4.471 50 0 JIAARO COc1ccc2cc(C(=O)N3CCC(CC(=O)NCC[C@H](C)[NH+]4CCCCCC4)CC3)[nH]c2c1 ZINC000046125082 525621101 /nfs/dbraw/zinc/62/11/01/525621101.db2.gz SLBGZEMLDMGZES-FQEVSTJZSA-N 1 0 468.642 4.190 50 0 JIAARO Cc1ccc(-n2cnnc2SCC(=O)NCc2ccccc2C[NH+]2CCCC2)cc1Cl ZINC000026321283 525921290 /nfs/dbraw/zinc/92/12/90/525921290.db2.gz JTLDFEJNNRSLDK-UHFFFAOYSA-N 1 0 456.015 4.233 50 0 JIAARO Cc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1CCCC(=O)NCCC[NH+]1[C@H](C)CCC[C@H]1C ZINC000020417046 525992419 /nfs/dbraw/zinc/99/24/19/525992419.db2.gz YCAMTBXJFPFKIP-NHCUHLMSSA-N 1 0 477.653 4.353 50 0 JIAARO CSc1ccccc1C[NH+]1CCC(CNC(=O)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 ZINC000043942600 526157477 /nfs/dbraw/zinc/15/74/77/526157477.db2.gz PMWYXWARGICXHB-UHFFFAOYSA-N 1 0 481.540 4.274 50 0 JIAARO O=C(c1cccnc1)N1CCC[C@@H](COc2ccc(C[NH+]3CCN(c4ccccc4)CC3)cc2)C1 ZINC000012246941 526817881 /nfs/dbraw/zinc/81/78/81/526817881.db2.gz SPKHLDUUJDTJHP-RUZDIDTESA-N 1 0 470.617 4.335 50 0 JIAARO O=C1N(CCCc2cccnc2)C(=O)C2(CC[NH+](Cc3ccoc3)CC2)N1Cc1ccccc1 ZINC000014740420 527038149 /nfs/dbraw/zinc/03/81/49/527038149.db2.gz KPMOIJBTBFOSNR-UHFFFAOYSA-N 1 0 458.562 4.106 50 0 JIAARO O=C1N(Cc2ccccn2)C(=O)C2(CC[NH+](Cc3cccs3)CC2)N1CCc1ccccc1 ZINC000014741651 527038952 /nfs/dbraw/zinc/03/89/52/527038952.db2.gz NSEDIPXEAJUGFS-UHFFFAOYSA-N 1 0 460.603 4.185 50 0 JIAARO O=S(=O)(c1ccc2nc(NC3CC[NH+](Cc4ccccc4)CC3)ccc2c1)N1CCCCC1 ZINC000021881924 527281583 /nfs/dbraw/zinc/28/15/83/527281583.db2.gz XGGNTUDFQBTLNE-UHFFFAOYSA-N 1 0 464.635 4.486 50 0 JIAARO O=C(Cc1ccccc1)N[C@@H]1c2ccccc2C2(CC[NH+](Cc3cccn3-c3ccccn3)CC2)[C@H]1O ZINC000012454719 527281993 /nfs/dbraw/zinc/28/19/93/527281993.db2.gz VULLYHKAUHUITG-IHLOFXLRSA-N 1 0 492.623 4.181 50 0 JIAARO O=C(Cc1ccccc1)NCc1nnc2n1CC[N@@H+](Cc1ccc(-c3ccccc3Cl)o1)CC2 ZINC000014881746 527282253 /nfs/dbraw/zinc/28/22/53/527282253.db2.gz KVOGEDMRJZXAJG-UHFFFAOYSA-N 1 0 475.980 4.109 50 0 JIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)C1CCN(c2ncnc3c4ccccc4oc32)CC1 ZINC000033290432 527530341 /nfs/dbraw/zinc/53/03/41/527530341.db2.gz OSFSGWSCDDXQCS-UHFFFAOYSA-N 1 0 469.589 4.373 50 0 JIAARO O=C(NCC1([NH+]2CCCCC2)CCCCC1)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 ZINC000014067676 527570750 /nfs/dbraw/zinc/57/07/50/527570750.db2.gz IDJDZJFIBNWTEG-KGENOOAVSA-N 1 0 473.683 4.004 50 0 JIAARO O=C(NCC1(c2ccccc2)CCCC1)[C@@H]1CC12CC[NH+](Cc1ccc(OCCO)cc1)CC2 ZINC000014882337 527584309 /nfs/dbraw/zinc/58/43/09/527584309.db2.gz DDNWYVLYMLKAKA-SANMLTNESA-N 1 0 462.634 4.288 50 0 JIAARO O=C(NCC1CC[NH+](Cc2ccc(Cl)cc2)CC1)C1CCN(c2nc3ccccc3[nH]2)CC1 ZINC000033071028 527608993 /nfs/dbraw/zinc/60/89/93/527608993.db2.gz NLUHFHMVVGGMFI-UHFFFAOYSA-N 1 0 466.029 4.461 50 0 JIAARO O=C(NCCC[NH+]1CCN(c2cccc(Cl)c2)CC1)Nc1ccc(Br)cc1 ZINC000004792091 527667241 /nfs/dbraw/zinc/66/72/41/527667241.db2.gz FZLLQLMHIMEHTF-UHFFFAOYSA-N 1 0 451.796 4.436 50 0 JIAARO CC[NH+](CC)CCCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000002410433 554191680 /nfs/dbraw/zinc/19/16/80/554191680.db2.gz SZYMLMMGLFHUDR-QHCPKHFHSA-N 1 0 450.535 4.087 50 0 JIAARO C[C@H]1CCc2c(sc3[nH]c(CSc4nc5ccccc5c(=O)n4CCC[NH+](C)C)nc(=O)c23)C1 ZINC000002641614 554260634 /nfs/dbraw/zinc/26/06/34/554260634.db2.gz IQCZBFBQUOJMDO-HNNXBMFYSA-N 1 0 495.674 4.063 50 0 JIAARO Cc1cccc(CSc2nc3ccncc3n2Cc2ccc(C(=O)NCC[NH+](C)C)cc2)c1 ZINC000008913558 554806093 /nfs/dbraw/zinc/80/60/93/554806093.db2.gz FPTQDFNIOBQMAN-UHFFFAOYSA-N 1 0 459.619 4.372 50 0 JIAARO Cc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1CCCC(=O)NCCC[NH+]1[C@@H](C)CCC[C@@H]1C ZINC000008965370 554839717 /nfs/dbraw/zinc/83/97/17/554839717.db2.gz YCAMTBXJFPFKIP-SFTDATJTSA-N 1 0 477.653 4.353 50 0 JIAARO COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](C(C)C)[NH2+][C@]23C(=O)Nc2c3cc(C)cc2Cl)c1 ZINC000009058849 554877657 /nfs/dbraw/zinc/87/76/57/554877657.db2.gz XDHHNXATEBSGJO-OSWMTFESSA-N 1 0 457.958 4.086 50 0 JIAARO CCC[NH+](CCC)CCNC(=O)c1ccc(C[S@](=O)c2ccc(Br)cc2)o1 ZINC000009115589 554902572 /nfs/dbraw/zinc/90/25/72/554902572.db2.gz RBXVVEOHYPDNAZ-HHHXNRCGSA-N 1 0 455.418 4.202 50 0 JIAARO O=C(NCCC[N@@H+]1CCc2ccccc2C1)c1ccc(C[S@@](=O)c2ccc(Cl)cc2)o1 ZINC000009115668 554902615 /nfs/dbraw/zinc/90/26/15/554902615.db2.gz PEMREEAMSAREFN-HKBQPEDESA-N 1 0 456.995 4.419 50 0 JIAARO C[C@@H]1CCC[C@@H](C)[NH+]1CCCNC(=O)CN1c2cc(Cl)ccc2Oc2ncccc2C1=O ZINC000009151508 554938936 /nfs/dbraw/zinc/93/89/36/554938936.db2.gz TXNTYSKBWURSJF-IAGOWNOFSA-N 1 0 456.974 4.257 50 0 JIAARO CC[NH+]1CCN(c2ccc(NC(=O)Cc3csc(-c4ccc(OC)c(OC)c4)n3)c(C)c2)CC1 ZINC000009218039 554986955 /nfs/dbraw/zinc/98/69/55/554986955.db2.gz HNJLAEIXIFDVAY-UHFFFAOYSA-N 1 0 480.634 4.459 50 0 JIAARO COc1ccccc1[C@@H](CNC(=O)COc1ccc(C(=O)c2ccccc2)cc1)[NH+]1CCCC1 ZINC000009245447 555021565 /nfs/dbraw/zinc/02/15/65/555021565.db2.gz IZMSQVYVDJUBOB-RUZDIDTESA-N 1 0 458.558 4.258 50 0 JIAARO COc1ccc(CNC(=O)C2CC[NH+](Cc3cnn(-c4ccccc4)c3-n3cccc3)CC2)cc1 ZINC000009251625 555025997 /nfs/dbraw/zinc/02/59/97/555025997.db2.gz XSYRJJPYSVZJHD-UHFFFAOYSA-N 1 0 469.589 4.200 50 0 JIAARO COc1ccc(-c2onc(C)c2C)cc1S(=O)(=O)N1CCC(C[N@@H+]2CCc3ccccc3C2)CC1 ZINC000009269286 555044236 /nfs/dbraw/zinc/04/42/36/555044236.db2.gz UOHUUHIMXLSCGE-UHFFFAOYSA-N 1 0 495.645 4.426 50 0 JIAARO CC[NH+]1CCN(c2ccc(NC(=O)c3ccc(-n4c(C)nc5ccccc5c4=O)cc3)cc2)CC1 ZINC000009364862 555125220 /nfs/dbraw/zinc/12/52/20/555125220.db2.gz ZXMSGYPCUISIHY-UHFFFAOYSA-N 1 0 467.573 4.088 50 0 JIAARO COc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)[NH+]2CCCC2)cc1 ZINC000009640603 555350564 /nfs/dbraw/zinc/35/05/64/555350564.db2.gz ZGASIIUDYVVCLC-AREMUKBSSA-N 1 0 493.629 4.087 50 0 JIAARO COc1ccc(-c2nc(CC(=O)NC[C@@H](c3ccc(OC)cc3)[NH+]3CCCC3)cs2)cc1 ZINC000009641999 555353687 /nfs/dbraw/zinc/35/36/87/555353687.db2.gz DCCDPMZYMVHKLL-QHCPKHFHSA-N 1 0 451.592 4.323 50 0 JIAARO COc1ccc(-c2nc(CC(=O)NC[C@H](c3ccc(OC)cc3)[NH+]3CCCC3)cs2)cc1 ZINC000009642003 555353734 /nfs/dbraw/zinc/35/37/34/555353734.db2.gz DCCDPMZYMVHKLL-HSZRJFAPSA-N 1 0 451.592 4.323 50 0 JIAARO CC1CC[NH+]([C@H](CNC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)c2cccs2)CC1 ZINC000013164931 555367376 /nfs/dbraw/zinc/36/73/76/555367376.db2.gz PHXALSBRBYFFRU-JOCHJYFZSA-N 1 0 487.647 4.023 50 0 JIAARO C[NH+]1CCN(c2ccc(NC(=O)CSc3nnc(-c4ccccc4)n3-c3ccccc3)cc2)CC1 ZINC000009671451 555391031 /nfs/dbraw/zinc/39/10/31/555391031.db2.gz HUOTYXWBUPAMFY-UHFFFAOYSA-N 1 0 484.629 4.417 50 0 JIAARO COc1ccc(C[N@H+](C)C[C@H](O)COC(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 ZINC000009585683 555395417 /nfs/dbraw/zinc/39/54/17/555395417.db2.gz IMVTXWGTGSCGQI-QHCPKHFHSA-N 1 0 451.563 4.311 50 0 JIAARO CC[NH+]1CCN(c2ccc(NC(=O)Cn3cnc4scc(-c5ccc(F)cc5)c4c3=O)cc2)CC1 ZINC000009716453 555449678 /nfs/dbraw/zinc/44/96/78/555449678.db2.gz DYHRLRSVQFUHBB-UHFFFAOYSA-N 1 0 491.592 4.045 50 0 JIAARO C[NH+](C)CCN(Cc1ccccc1)C(=O)/C(=C\c1cccc(Br)c1)n1ccccc1=O ZINC000009762512 555487751 /nfs/dbraw/zinc/48/77/51/555487751.db2.gz LDTKGWARKWJILC-PTGBLXJZSA-N 1 0 480.406 4.199 50 0 JIAARO COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](CC(C)C)[NH2+][C@]23C(=O)Nc2c3cccc2Cl)c1 ZINC000013592189 555526798 /nfs/dbraw/zinc/52/67/98/555526798.db2.gz XIIYNWINNUKCAE-SIJXKNKUSA-N 1 0 457.958 4.168 50 0 JIAARO Cc1oc2cc(OCC[NH+]3CCC(C(N)=O)CC3)ccc2c(=O)c1-c1ccc(Br)cc1 ZINC000013624933 555538676 /nfs/dbraw/zinc/53/86/76/555538676.db2.gz GINCWOBDYKTISU-UHFFFAOYSA-N 1 0 485.378 4.107 50 0 JIAARO CCC[NH+](CCC)CCCNC(=O)CSc1nc2nc(C)c(Cc3ccc(C)cc3)c(C)n2n1 ZINC000009841127 555543827 /nfs/dbraw/zinc/54/38/27/555543827.db2.gz QFLABJNJILGEDC-UHFFFAOYSA-N 1 0 482.698 4.361 50 0 JIAARO Cc1c(NC(=O)c2ccc(C[N@@H+]3CCc4ccccc4C3)cc2)c(=O)n(-c2ccccc2)n1C ZINC000020036844 555611226 /nfs/dbraw/zinc/61/12/26/555611226.db2.gz RCSGRUNNQATZRJ-UHFFFAOYSA-N 1 0 452.558 4.295 50 0 JIAARO Cc1sc2ncnc(N3CCC(C(=O)NC[C@H](c4ccco4)[NH+]4CCCC4)CC3)c2c1C ZINC000010090522 555617347 /nfs/dbraw/zinc/61/73/47/555617347.db2.gz IRXHHUVWRHAWLN-LJQANCHMSA-N 1 0 453.612 4.071 50 0 JIAARO COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(C)cc3)C(=S)N2CC[NH+]2CCC(C)CC2)cc1 ZINC000020114937 555652751 /nfs/dbraw/zinc/65/27/51/555652751.db2.gz SMHCZKIPQPBGBW-DEOSSOPVSA-N 1 0 494.661 4.066 50 0 JIAARO C[C@@H]1CCC[C@H](C)N1C(=O)COc1ccc(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000014066024 555675663 /nfs/dbraw/zinc/67/56/63/555675663.db2.gz YGLKOPHOIGYKLC-SZPZYZBQSA-N 1 0 463.622 4.249 50 0 JIAARO CC(C)[C@@H]([NH2+]CC(=O)Nc1cc(Cl)ccc1-n1cncn1)c1ccc2c(c1)OCCCO2 ZINC000014142373 555707919 /nfs/dbraw/zinc/70/79/19/555707919.db2.gz LBXDGPLMONGXAU-HSZRJFAPSA-N 1 0 455.946 4.007 50 0 JIAARO CC[N@@H+]1CCC[C@H]1CNC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1[S@@]2=O ZINC000020242798 555739539 /nfs/dbraw/zinc/73/95/39/555739539.db2.gz ZXZHKBALOLLGBT-GJRHBRKLSA-N 1 0 487.625 4.228 50 0 JIAARO CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@@H](c3ccco3)[NH+]3CCCCC3)CC2)cc1 ZINC000014248338 555751549 /nfs/dbraw/zinc/75/15/49/555751549.db2.gz LOVHWZRYNQJVMV-DEOSSOPVSA-N 1 0 487.666 4.147 50 0 JIAARO Cc1ccc2c(c1)N(C(=O)CSc1nc3ccsc3c(=O)n1CCC[NH+]1CCCCC1)CCO2 ZINC000020562041 555813282 /nfs/dbraw/zinc/81/32/82/555813282.db2.gz MJRXOEDHWLFEFK-UHFFFAOYSA-N 1 0 498.674 4.160 50 0 JIAARO COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CC[NH+]([C@@H](C)Cc1ccccc1F)CC2 ZINC000014531160 555818272 /nfs/dbraw/zinc/81/82/72/555818272.db2.gz VMUZFYHBZDMWTI-NRFANRHFSA-N 1 0 467.585 4.092 50 0 JIAARO CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CC[NH+]([C@@H](C)CCc1ccc(OC)cc1)CC2 ZINC000014533520 555821733 /nfs/dbraw/zinc/82/17/33/555821733.db2.gz XYVLWBZHIYRIJT-QFIPXVFZSA-N 1 0 478.637 4.163 50 0 JIAARO C[C@@H](CC(F)(F)F)[NH+]1CCC2(CC1)C(=O)N(Cc1cccnc1)C(=O)N2CCc1ccccc1 ZINC000014534558 555823277 /nfs/dbraw/zinc/82/32/77/555823277.db2.gz UUYZCIGRYSQCTI-IBGZPJMESA-N 1 0 474.527 4.264 50 0 JIAARO c1cc(C[NH2+]C2CCN(Cc3ccccc3)CC2)n(-c2nnc(N3CCCCCC3)s2)c1 ZINC000020576825 555831408 /nfs/dbraw/zinc/83/14/08/555831408.db2.gz NVAPRBXSQOVFIE-UHFFFAOYSA-N 1 0 450.656 4.463 50 0 JIAARO COc1ccc(C(=O)NCCc2nnc3n2CC[N@@H+](Cc2ccc(-c4ccccc4C)cc2)CC3)cc1 ZINC000020599859 555841315 /nfs/dbraw/zinc/84/13/15/555841315.db2.gz IKSVFUXMAUFZLJ-UHFFFAOYSA-N 1 0 495.627 4.293 50 0 JIAARO CCOc1ccc(C[N@@H+]2CC[C@H]3[C@H](CCC(=O)N3Cc3cc(OC)c(OC)c(OC)c3)C2)cc1 ZINC000011869747 555845912 /nfs/dbraw/zinc/84/59/12/555845912.db2.gz MFEBQNBLFCEBMY-GGAORHGYSA-N 1 0 468.594 4.124 50 0 JIAARO COc1ccccc1CCNC(=O)Cc1ccc(N2CCC([NH2+][C@H](C)c3nccs3)CC2)cc1 ZINC000011912348 555861051 /nfs/dbraw/zinc/86/10/51/555861051.db2.gz PZOGPUBBMSPCKB-HXUWFJFHSA-N 1 0 478.662 4.373 50 0 JIAARO Cn1cc(C[N@@H+]2CCC[C@@H](C(=O)N3CCOCC3)C2)c(-c2ccc(C3CCCCC3)cc2)n1 ZINC000011958757 555870057 /nfs/dbraw/zinc/87/00/57/555870057.db2.gz YURMDBKITCUNIP-XMMPIXPASA-N 1 0 450.627 4.206 50 0 JIAARO COc1cc(C[C@H]2CC(C[NH2+]CCCc3c(C)[nH]c4ccccc43)=NO2)c(OC)c2c1OCO2 ZINC000015082623 555873633 /nfs/dbraw/zinc/87/36/33/555873633.db2.gz FWQGIXSNTZTUJI-IBGZPJMESA-N 1 0 465.550 4.132 50 0 JIAARO O=C(Nc1ccccc1)N1CCC(C(=O)N2CC[NH+](Cc3cccc4ccccc43)CC2)CC1 ZINC000015092625 555876125 /nfs/dbraw/zinc/87/61/25/555876125.db2.gz HJBYKGGZTDVQRK-UHFFFAOYSA-N 1 0 456.590 4.428 50 0 JIAARO O=C(NC[C@H]1CCC2(CC[NH+](Cc3cccn3-c3ccc(Cl)cn3)CC2)O1)c1ccco1 ZINC000012024907 555885937 /nfs/dbraw/zinc/88/59/37/555885937.db2.gz AUTNGTQMCMMHRU-HXUWFJFHSA-N 1 0 454.958 4.062 50 0 JIAARO CC[N@@H+]1CCC[C@H]1CNC(=O)c1cnn(-c2nccc(-c3ccccc3C(F)(F)F)n2)c1C1CC1 ZINC000012048489 555895592 /nfs/dbraw/zinc/89/55/92/555895592.db2.gz RTUPWDBBNSAOTK-KRWDZBQOSA-N 1 0 484.526 4.440 50 0 JIAARO CC[NH+](CC)[C@@H]1CCN(C(=O)c2cnn(-c3ncc(C)c(-c4cccs4)n3)c2C2CC2)C1 ZINC000012050560 555896063 /nfs/dbraw/zinc/89/60/63/555896063.db2.gz FJQMVHWOLADSGQ-GOSISDBHSA-N 1 0 450.612 4.133 50 0 JIAARO Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)c2)c1 ZINC000015582668 555916636 /nfs/dbraw/zinc/91/66/36/555916636.db2.gz IYHXLTYFIFOXLP-UHFFFAOYSA-N 1 0 477.630 4.499 50 0 JIAARO C[NH+](C)CCCN(C(=O)CCS(=O)(=O)c1ccccc1)c1nc2ccc(Cl)cc2s1 ZINC000012140941 555920133 /nfs/dbraw/zinc/92/01/33/555920133.db2.gz JQRJZXMEQBRRGM-UHFFFAOYSA-N 1 0 466.028 4.098 50 0 JIAARO COc1ccccc1CCNC(=O)Cc1ccc(N2CCC([NH2+][C@@H](C)Cc3cccnc3)CC2)cc1 ZINC000012149848 555921948 /nfs/dbraw/zinc/92/19/48/555921948.db2.gz OOBHRYMZERDEKG-QHCPKHFHSA-N 1 0 486.660 4.181 50 0 JIAARO CCOc1cc(C[NH+]2CCC3(C[C@@H]3C(=O)N3CCN(c4ccccc4)CC3)CC2)ccc1OC ZINC000012156259 555928332 /nfs/dbraw/zinc/92/83/32/555928332.db2.gz CTXBKOXNZHUEJV-XMMPIXPASA-N 1 0 463.622 4.045 50 0 JIAARO CC[NH+]1CCN(c2ccc(C(=O)OC)cc2NC(=O)c2ccc(OCc3ccccc3)cc2)CC1 ZINC000012342355 555955304 /nfs/dbraw/zinc/95/53/04/555955304.db2.gz QHBNTAHEXNPXJS-UHFFFAOYSA-N 1 0 473.573 4.446 50 0 JIAARO C[C@@H]([NH2+]CC1(N2CCOCC2)CCCCC1)c1nc(=O)c2c(-c3cccs3)csc2[nH]1 ZINC000022915726 555970281 /nfs/dbraw/zinc/97/02/81/555970281.db2.gz KJGKMLCPOLWZFL-MRXNPFEDSA-N 1 0 458.653 4.399 50 0 JIAARO Cc1ccc(C[NH+]2CCC(CNS(=O)(=O)c3ccc4c(c3)NC(=O)C[C@@H](C)S4)CC2)cc1 ZINC000015730946 555973199 /nfs/dbraw/zinc/97/31/99/555973199.db2.gz MWSJPHLMWZCVKN-GOSISDBHSA-N 1 0 473.664 4.008 50 0 JIAARO CC(C)[NH+]1CCC(N2CCN(Cc3cccc(OCc4ccccc4)c3)C[C@@H]2CCO)CC1 ZINC000022925893 555977863 /nfs/dbraw/zinc/97/78/63/555977863.db2.gz PYGFGADFQSVKPG-MHZLTWQESA-N 1 0 451.655 4.007 50 0 JIAARO COc1ccc(C(OC[C@@H](O)C[NH2+]C[C@H](c2ccccc2)N(C)C)c2ccc(OC)cc2)cc1 ZINC000022927412 555978525 /nfs/dbraw/zinc/97/85/25/555978525.db2.gz ZHDZLZLWKOLUAA-RPLLCQBOSA-N 1 0 464.606 4.063 50 0 JIAARO Cc1ccc(C[N@@H+]2CC[C@H](CNS(=O)(=O)c3cc4[nH]c5c(c4cc3C)C(=O)CCC5)C2)cc1 ZINC000015733819 555979548 /nfs/dbraw/zinc/97/95/48/555979548.db2.gz NMSHUNZSYRKIQU-HXUWFJFHSA-N 1 0 465.619 4.104 50 0 JIAARO COc1ccc(-c2nn(-c3ccccc3C)cc2C[N@H+](C[C@@H]2CCC(=O)N2)C(C)C)cc1F ZINC000012453645 555981158 /nfs/dbraw/zinc/98/11/58/555981158.db2.gz NYNYMGFHNZRMOL-NRFANRHFSA-N 1 0 450.558 4.484 50 0 JIAARO Cc1ccc(C[NH+]2CCC(CNC(=O)C3CCN(c4nc5cccnc5s4)CC3)CC2)cc1 ZINC000015770232 555988744 /nfs/dbraw/zinc/98/87/44/555988744.db2.gz PKFKNCFUSOXDRL-UHFFFAOYSA-N 1 0 463.651 4.245 50 0 JIAARO CC[NH+]1CCN(CCNC(=O)c2ccc(-c3nc(CSc4ccccc4)c(C)o3)cc2)CC1 ZINC000022936593 555989360 /nfs/dbraw/zinc/98/93/60/555989360.db2.gz WVMJCAPTQKASIZ-UHFFFAOYSA-N 1 0 464.635 4.310 50 0 JIAARO Cc1ccc(C[N@@H+]2CCCN(CN3C(=O)N[C@@](Cc4ccccc4)(c4ccccc4)C3=O)CC2)cc1 ZINC000023247979 556034074 /nfs/dbraw/zinc/03/40/74/556034074.db2.gz IPHGGSLTPAMHEA-PMERELPUSA-N 1 0 482.628 4.150 50 0 JIAARO COc1ccc(C)cc1NC(=O)[C@H]([NH2+]CC1(N2CCOCC2)CCCCC1)c1ccccc1 ZINC000023249046 556034866 /nfs/dbraw/zinc/03/48/66/556034866.db2.gz ZQRGGRUEGNJWCL-RUZDIDTESA-N 1 0 451.611 4.308 50 0 JIAARO CC1CC[NH+](CCNC(=O)C2CCN(c3ccc(-c4ccc(Br)s4)nn3)CC2)CC1 ZINC000015864578 556040195 /nfs/dbraw/zinc/04/01/95/556040195.db2.gz DRLRTKZXDSBTQF-UHFFFAOYSA-N 1 0 492.487 4.032 50 0 JIAARO COc1ccc2cc(C(=O)N3CCC([C@@H](C)C(=O)NCC[C@@H](C)[NH+]4CCCCCC4)CC3)[nH]c2c1 ZINC000015868712 556046407 /nfs/dbraw/zinc/04/64/07/556046407.db2.gz SRMUWLHZLRIDLA-NHCUHLMSSA-N 1 0 482.669 4.436 50 0 JIAARO Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NC[C@@H](c3ccccc3)[NH+]3CCCC3)cc2)cc1 ZINC000012738621 556106817 /nfs/dbraw/zinc/10/68/17/556106817.db2.gz BDVJDFXPKYKQDT-VWLOTQADSA-N 1 0 463.603 4.363 50 0 JIAARO Cc1cccc2c1NC(=O)[C@@]21[C@H](C(=O)c2ccccc2)[C@@]2(c3ccccc3NC2=O)[C@@H]2CCC[N@@H+]21 ZINC000016010073 556109486 /nfs/dbraw/zinc/10/94/86/556109486.db2.gz NEPASYFAGKCLAO-GXQHJZMOSA-N 1 0 463.537 4.010 50 0 JIAARO C[C@@H]([NH2+]Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)C(=O)N1CC(=O)Nc2ccccc21 ZINC000023983654 556111759 /nfs/dbraw/zinc/11/17/59/556111759.db2.gz ROXQXIKYCPZGET-GOSISDBHSA-N 1 0 469.520 4.142 50 0 JIAARO CCn1c(C[N@@H+]2CCC[C@H](c3nc4ccccc4s3)C2)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000023989353 556112824 /nfs/dbraw/zinc/11/28/24/556112824.db2.gz UAOLDOHQWYJLSP-KRWDZBQOSA-N 1 0 483.663 4.296 50 0 JIAARO O=C(CCN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)N1CCN(c2ccc(F)cc2)CC1 ZINC000024754632 556150046 /nfs/dbraw/zinc/15/00/46/556150046.db2.gz CETJYJDPCDJEPD-UHFFFAOYSA-N 1 0 486.635 4.272 50 0 JIAARO O=C(CC[NH+]1CCC(NS(=O)(=O)c2ccccc2)CC1)Nc1ccccc1Oc1ccccc1 ZINC000025051026 556174548 /nfs/dbraw/zinc/17/45/48/556174548.db2.gz MYQRNCDXQIYXJN-UHFFFAOYSA-N 1 0 479.602 4.250 50 0 JIAARO CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@H](C)[C@H](c2ccccc2)[NH+]2CCCC2)c1 ZINC000025055744 556176196 /nfs/dbraw/zinc/17/61/96/556176196.db2.gz YBKJVOTYERTBEQ-WZONZLPQSA-N 1 0 478.058 4.326 50 0 JIAARO Cc1ccc(C)c([C@@H](C)[NH2+]CC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)c1 ZINC000012986758 556180530 /nfs/dbraw/zinc/18/05/30/556180530.db2.gz IIAYBVLLTXPWDL-QGZVFWFLSA-N 1 0 450.004 4.031 50 0 JIAARO CC[NH+](CC)Cc1ccccc1CNC(=O)[C@@H](C)SCc1nc2sc(C)c(C)c2c(=O)[nH]1 ZINC000017642666 556263185 /nfs/dbraw/zinc/26/31/85/556263185.db2.gz JQYUORHZSPODTD-QGZVFWFLSA-N 1 0 472.680 4.381 50 0 JIAARO CC[NH+](CC)C[C@H](O)COc1c2sc3nc4n(c(=O)c3c2ccc1Br)CCCCC4 ZINC000017903339 556270394 /nfs/dbraw/zinc/27/03/94/556270394.db2.gz KFRNVVMCGVTUOJ-AWEZNQCLSA-N 1 0 494.455 4.182 50 0 JIAARO C[NH+](C)C1(CNC(=O)Cc2ccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)cc2)CCCCC1 ZINC000013108537 556305826 /nfs/dbraw/zinc/30/58/26/556305826.db2.gz JFHSNBPLOQAUIA-UHFFFAOYSA-N 1 0 497.583 4.429 50 0 JIAARO CC(C)C[C@@H](C(=O)NCc1ccccc1-c1ccc(C[NH+](C)C)cc1)N1C(=O)[C@@H]2CC=CC[C@@H]2C1=O ZINC000031077686 556392023 /nfs/dbraw/zinc/39/20/23/556392023.db2.gz GXGXBLUBIPOBBX-VJGNERBWSA-N 1 0 487.644 4.397 50 0 JIAARO Cc1ccc(C)c(C[NH2+][C@H]2C[C@@H](C(=O)NCc3cccnc3)N(Cc3ccc(Cl)cc3)C2)c1 ZINC000032541506 556444275 /nfs/dbraw/zinc/44/42/75/556444275.db2.gz GZJWNKOCBQKJGS-UIOOFZCWSA-N 1 0 463.025 4.401 50 0 JIAARO Cc1ccc(-c2noc(-c3ccc(OCC(=O)NCC[N@@H+]4CCc5ccccc5C4)cc3)n2)cc1 ZINC000032579070 556446156 /nfs/dbraw/zinc/44/61/56/556446156.db2.gz OXBJIDRGMGOABG-UHFFFAOYSA-N 1 0 468.557 4.265 50 0 JIAARO CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)[C@H](C)[NH2+][C@H](C)c1ccccc1C ZINC000057318525 569598588 /nfs/dbraw/zinc/59/85/88/569598588.db2.gz QEUITELISHKWHA-UXHICEINSA-N 1 0 455.599 4.307 50 0 JIAARO COc1cccc(C(=O)[C@@H]2[C@H]3CCC[N@@H+]3[C@@]3(c4cc(C)ccc4NC3=O)[C@]23c2ccccc2NC3=O)c1 ZINC000059487380 569605387 /nfs/dbraw/zinc/60/53/87/569605387.db2.gz ZENSQUXNPDFMBE-LPKQAODOSA-N 1 0 493.563 4.018 50 0 biogenic JIAARO Cc1cccc2c1NC(=O)[C@]21[N@@H+]2CCC[C@H]2[C@@H](C(=O)c2cccs2)[C@]12C(=O)Nc1ccccc12 ZINC000061997764 569609942 /nfs/dbraw/zinc/60/99/42/569609942.db2.gz REPRGRJYMMLSNR-LJUDXYAASA-N 1 0 469.566 4.071 50 0 biogenic JIAARO Cc1cc2c(c(C)c1)NC(=O)[C@]21[N@@H+]2CCC[C@H]2[C@@H](C(=O)c2ccccc2)[C@@]12c1ccccc1NC2=O ZINC000061999342 569610036 /nfs/dbraw/zinc/61/00/36/569610036.db2.gz OZCCPRUAIQWUJS-BAAZAXTHSA-N 1 0 477.564 4.318 50 0 biogenic JIAARO Cc1ccc(NC(=O)c2nnc(CCCC(=O)NCC[C@H](C)[NH+]3CCCCCC3)s2)cc1 ZINC000032995164 569610118 /nfs/dbraw/zinc/61/01/18/569610118.db2.gz PLLSFRUCYJQFAV-IBGZPJMESA-N 1 0 457.644 4.192 50 0 JIAARO Cc1cc(=O)c(C(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4)CC3)cc2)nn1-c1ccccc1F ZINC000062265684 569610416 /nfs/dbraw/zinc/61/04/16/569610416.db2.gz TZXZHISVVXAJRK-UHFFFAOYSA-N 1 0 497.574 4.255 50 0 JIAARO COc1ccccc1C[NH+]1CCC(NC(=O)c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)CC1 ZINC000062566729 569611198 /nfs/dbraw/zinc/61/11/98/569611198.db2.gz FAAYQFIEOGVNKX-UHFFFAOYSA-N 1 0 497.592 4.030 50 0 JIAARO C[C@H](NC(=O)c1ccc(CNC(=O)c2cccs2)cc1)c1cc(F)ccc1N1CC[NH+](C)CC1 ZINC000062588327 569612226 /nfs/dbraw/zinc/61/22/26/569612226.db2.gz VHENCGQXGJGONX-SFHVURJKSA-N 1 0 480.609 4.060 50 0 JIAARO CCc1cc2c(cc3n2C[C@@](C)(C(=O)NC2CCCCC2)N(CCC[NH+]2CCCC2)C3=O)s1 ZINC000033331725 569624231 /nfs/dbraw/zinc/62/42/31/569624231.db2.gz WBBRMZXGEVFNKP-SANMLTNESA-N 1 0 470.683 4.415 50 0 JIAARO Cc1cc2c(cc3n2C[C@](C)(C(=O)NC2CCCCC2)N(CC[NH+]2CCCCCC2)C3=O)o1 ZINC000033331900 569624557 /nfs/dbraw/zinc/62/45/57/569624557.db2.gz NZGBDCUGKRRZKU-AREMUKBSSA-N 1 0 454.615 4.082 50 0 JIAARO Cc1cc(N2CCN(S(=O)(=O)c3ccc4cccc5c4c3CC5)CC2)nc(NC2CCCCC2)[nH+]1 ZINC000064814586 569632243 /nfs/dbraw/zinc/63/22/43/569632243.db2.gz ZYMSMKBNAQGSCW-UHFFFAOYSA-N 1 0 491.661 4.292 50 0 JIAARO O=C(COc1ccc(Cl)cc1)Nc1ccc(N2CCC[N@H+](Cc3ccccc3)CC2)nc1 ZINC000034681708 569643629 /nfs/dbraw/zinc/64/36/29/569643629.db2.gz HKEMIRIQXQPTBJ-UHFFFAOYSA-N 1 0 450.970 4.465 50 0 JIAARO Cc1ccc(C[NH+]2CCC(CNC(=O)c3cccc(-n4nnc5cccnc54)c3C)CC2)cc1 ZINC000064925789 569646564 /nfs/dbraw/zinc/64/65/64/569646564.db2.gz GJAXCKRIWPBIRV-UHFFFAOYSA-N 1 0 454.578 4.074 50 0 JIAARO CCN(Cc1ccccc1)C(=O)c1cc(NC(=O)c2cccc(Cl)c2)cnc1N1CC[NH2+]CC1 ZINC000065025431 569650709 /nfs/dbraw/zinc/65/07/09/569650709.db2.gz VCUCDUSUWCMDDB-UHFFFAOYSA-N 1 0 477.996 4.059 50 0 JIAARO CC(C)(C)C(=O)N1CCCN(C(=O)CC[N@@H+]2CCc3sccc3[C@@H]2c2ccccc2)CC1 ZINC000034830036 569663696 /nfs/dbraw/zinc/66/36/96/569663696.db2.gz MBKQOTNEMPQGAO-DEOSSOPVSA-N 1 0 453.652 4.193 50 0 JIAARO C[C@H]1CN(C(=O)CC[N@@H+]2CCc3sccc3[C@@H]2c2ccccc2)CCN1C(=O)c1ccco1 ZINC000034830095 569663702 /nfs/dbraw/zinc/66/37/02/569663702.db2.gz NUYDYOAYFJRNKZ-DFBJGRDBSA-N 1 0 463.603 4.052 50 0 JIAARO CC(C)(C)CC(=O)N1CCN(C(=O)CC[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CC1 ZINC000034830469 569663836 /nfs/dbraw/zinc/66/38/36/569663836.db2.gz WGPOAMYNLUDCCW-RUZDIDTESA-N 1 0 471.642 4.332 50 0 JIAARO Cc1ccccc1[C@@H]1c2ccsc2CC[N@H+]1[C@@H](C)C(=O)N1CCCN(C(=O)C(C)C)CC1 ZINC000034830384 569663853 /nfs/dbraw/zinc/66/38/53/569663853.db2.gz UDZJUEYWVZNLJR-GBXCKJPGSA-N 1 0 453.652 4.109 50 0 JIAARO CC[NH+]1CCN(c2c(CN(CCOC)C(=O)CCC3CCCC3)c(C)nn2-c2cccc(F)c2)CC1 ZINC000034831837 569664323 /nfs/dbraw/zinc/66/43/23/569664323.db2.gz XBAAHXKAVIEYJY-UHFFFAOYSA-N 1 0 499.675 4.407 50 0 JIAARO CC[NH+]1CCN(c2c(CN(C(=O)COc3ccccc3)C3CC3)c(C)nn2-c2cccc(F)c2)CC1 ZINC000034835601 569665099 /nfs/dbraw/zinc/66/50/99/569665099.db2.gz XZRXFJBFZQYEAK-UHFFFAOYSA-N 1 0 491.611 4.032 50 0 JIAARO O=C(NCC[NH+]1CCCC1)c1nnc(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c2ccccc21 ZINC000034839389 569666698 /nfs/dbraw/zinc/66/66/98/569666698.db2.gz PWAJVPRHPFFCPV-UHFFFAOYSA-N 1 0 499.446 4.089 50 0 JIAARO O=C(NCC[NH+]1CCCC1)c1cn2c(n1)CC[C@@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2 ZINC000034899106 569669644 /nfs/dbraw/zinc/66/96/44/569669644.db2.gz JSTVIDXUFGUCFK-CQSZACIVSA-N 1 0 474.449 4.476 50 0 JIAARO CCCCCC(=O)N(CC[NH+](C)C)Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1 ZINC000034921483 569672345 /nfs/dbraw/zinc/67/23/45/569672345.db2.gz AIQVOUNRQLKBIP-UHFFFAOYSA-N 1 0 450.576 4.064 50 0 JIAARO COc1ccc(Cl)cc1C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1C[N@H+](C)C(C)C ZINC000065614942 569676334 /nfs/dbraw/zinc/67/63/34/569676334.db2.gz PFASDOJHLDFLIH-QFIPXVFZSA-N 1 0 458.002 4.110 50 0 JIAARO CC[NH+]1CCC2(CC1)N=C(SCC(=O)Nc1ccc(F)c(F)c1)C(c1ccc(OC)cc1)=N2 ZINC000035372732 569683276 /nfs/dbraw/zinc/68/32/76/569683276.db2.gz UYCMMSONNRFVGE-UHFFFAOYSA-N 1 0 472.561 4.359 50 0 JIAARO C[NH+]1CCC2(CC1)N=C(SCC(=O)Nc1ccc3c(c1)OCO3)C(c1ccc(Cl)cc1)=N2 ZINC000035373013 569683483 /nfs/dbraw/zinc/68/34/83/569683483.db2.gz WQFAORZBMLQLLW-UHFFFAOYSA-N 1 0 470.982 4.064 50 0 JIAARO Cc1ccc(C[NH+]2CCC(CNC(=O)CCCn3c4ccccc4c4cnn(C)c(=O)c43)CC2)cc1 ZINC000035397013 569687682 /nfs/dbraw/zinc/68/76/82/569687682.db2.gz MUMVIUCADMZJJT-UHFFFAOYSA-N 1 0 485.632 4.005 50 0 JIAARO Cc1cccc(-c2cc(N3CCC(C(=O)NC4CC[NH+](Cc5ccccc5)CC4)CC3)ncn2)c1 ZINC000035401124 569690813 /nfs/dbraw/zinc/69/08/13/569690813.db2.gz BWJRJLJKQOXMDB-UHFFFAOYSA-N 1 0 469.633 4.449 50 0 JIAARO O=C(NC[C@H]1CCCC[N@@H+]1Cc1ccccc1)[C@@H]1CCCN(C(=O)c2ccccc2OC(F)F)C1 ZINC000084536007 569709420 /nfs/dbraw/zinc/70/94/20/569709420.db2.gz ZSMVJRBPOUOLDJ-FGZHOGPDSA-N 1 0 485.575 4.311 50 0 JIAARO CN(CCc1ccccc1)C(=O)NCCCC[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000089346466 569718084 /nfs/dbraw/zinc/71/80/84/569718084.db2.gz SXSSWHLMNVCUCJ-UHFFFAOYSA-N 1 0 462.560 4.492 50 0 JIAARO O=C(NCc1ccccn1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](C3CCCC3)C[C@H]12 ZINC000035871509 569718804 /nfs/dbraw/zinc/71/88/04/569718804.db2.gz OONLYAQEVINLIU-JTHBVZDNSA-N 1 0 458.528 4.022 50 0 JIAARO CCCc1nc2c(cnn2-c2ccccc2)c(N2CCC[N@H+](Cc3ccc(OC)cc3)CC2)n1 ZINC000035925681 569729024 /nfs/dbraw/zinc/72/90/24/569729024.db2.gz OOILOIDVIQVXDZ-UHFFFAOYSA-N 1 0 456.594 4.489 50 0 JIAARO CCCSc1ccccc1N1CC[NH+](CCCCn2c(=O)[nH]c3ccc(C)cc3c2=O)CC1 ZINC000096027686 569732133 /nfs/dbraw/zinc/73/21/33/569732133.db2.gz OJIWBTVNVIJMCC-UHFFFAOYSA-N 1 0 466.651 4.103 50 0 JIAARO CCC[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)C[C@@H](O)CN1CCOCC1 ZINC000036316067 569762032 /nfs/dbraw/zinc/76/20/32/569762032.db2.gz BNRXGQQINYZXKV-DEOSSOPVSA-N 1 0 478.637 4.093 50 0 JIAARO Cc1ccccc1Cc1c(C)nc(-c2ccccc2)nc1N1CC[NH+](C[C@@H](O)COC(C)C)CC1 ZINC000036340143 569763545 /nfs/dbraw/zinc/76/35/45/569763545.db2.gz RZHITKZYAFMXBR-AREMUKBSSA-N 1 0 474.649 4.259 50 0 JIAARO Cc1nc(-c2ccccc2)nc(N2CC[NH+](C[C@H](O)COCC(C)C)CC2)c1Cc1ccccc1 ZINC000036340456 569763927 /nfs/dbraw/zinc/76/39/27/569763927.db2.gz KJXALXQHGQOCGI-SANMLTNESA-N 1 0 474.649 4.198 50 0 JIAARO COc1ccccc1[C@@H](CNC(=O)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)[NH+]1CCCC1 ZINC000036755326 569780587 /nfs/dbraw/zinc/78/05/87/569780587.db2.gz KEMPQGDIJDOCST-AUYSQXBVSA-N 1 0 479.665 4.156 50 0 JIAARO O=C(Nc1ccccc1)NC1CCN(c2ccccc2C(=O)N2CC[NH+](C3CCCC3)CC2)CC1 ZINC000037277492 569782287 /nfs/dbraw/zinc/78/22/87/569782287.db2.gz ZOBFCUHLKBVTDR-UHFFFAOYSA-N 1 0 475.637 4.178 50 0 JIAARO Cc1cccc(CN(C(=O)/C=C/c2ccccc2)c2ccc(CC(=O)NCC[NH+](C)C)cc2)c1 ZINC000037555982 569795143 /nfs/dbraw/zinc/79/51/43/569795143.db2.gz FAHLONAMXIIKKP-SAPNQHFASA-N 1 0 455.602 4.462 50 0 JIAARO CCCc1nc2c(c(=O)n1CC(=O)Nc1ccc(OC)c(Cl)c1)CCN(Cc1ccccc1)C2 ZINC000101878970 569807056 /nfs/dbraw/zinc/80/70/56/569807056.db2.gz GFZMAXDRMNDYQX-UHFFFAOYSA-N 1 0 480.996 4.055 50 0 JIAARO CCOC(=O)C1=C(C[n+]2ccc(Cc3ccccc3)cc2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 ZINC000040062424 569815311 /nfs/dbraw/zinc/81/53/11/569815311.db2.gz JGFMAHNAIRHEFH-XMMPIXPASA-O 1 0 462.957 4.090 50 0 JIAARO CC1CC[NH+](CCCCNS(=O)(=O)c2ccc(Br)cc2Br)CC1 ZINC000040156728 569821243 /nfs/dbraw/zinc/82/12/43/569821243.db2.gz RZFLPQUCELYZCA-UHFFFAOYSA-N 1 0 468.255 4.002 50 0 JIAARO CC[NH+]1CCN(c2cc(C(F)(F)F)nc(SCc3ccc(C(=O)NCC4CC4)cc3)n2)CC1 ZINC000040400269 569827297 /nfs/dbraw/zinc/82/72/97/569827297.db2.gz QIOGITNDTIDAHV-UHFFFAOYSA-N 1 0 479.572 4.069 50 0 JIAARO CCC1=C(C(=O)OC)[C@@H](c2cccc(C)c2)N2C(CC(=O)NCC[NH+]3CCCCC3)=CSC2=N1 ZINC000102940559 569829452 /nfs/dbraw/zinc/82/94/52/569829452.db2.gz GTOQSSXWAOJIKQ-XMMPIXPASA-N 1 0 482.650 4.125 50 0 JIAARO Cc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=C3SC=C(CC(=O)NC4CC[NH+](C)CC4)N32)cc1 ZINC000102940338 569829485 /nfs/dbraw/zinc/82/94/85/569829485.db2.gz OILGHKRFLFFEKJ-XMMPIXPASA-N 1 0 482.650 4.122 50 0 JIAARO Cc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=C3SC=C(CC(=O)N4CC[C@H]([NH+](C)C)C4)N32)cc1 ZINC000103297681 569834442 /nfs/dbraw/zinc/83/44/42/569834442.db2.gz DZYMZLJZLYGXOM-GBXCKJPGSA-N 1 0 482.650 4.074 50 0 JIAARO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)[C@H](C)C1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 ZINC000103903201 569838977 /nfs/dbraw/zinc/83/89/77/569838977.db2.gz LWMXCQOFZGXXDH-OFNKIYASSA-N 1 0 452.643 4.427 50 0 JIAARO O=C(NC[C@@H]1CCC[N@H+](Cc2ccccc2)C1)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 ZINC000106155169 569853841 /nfs/dbraw/zinc/85/38/41/569853841.db2.gz AJDJEASCEUBGGS-GMAHTHKFSA-N 1 0 454.014 4.221 50 0 JIAARO O=C(NCc1ccccn1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](C3CCCC3)C[C@@H]12 ZINC000169679280 569869589 /nfs/dbraw/zinc/86/95/89/569869589.db2.gz OONLYAQEVINLIU-GMAHTHKFSA-N 1 0 458.528 4.022 50 0 JIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1cc2n(n1)C[C@H](c1ccc(Cl)cc1)OC2 ZINC000169759699 569872360 /nfs/dbraw/zinc/87/23/60/569872360.db2.gz FZLMYGXYLCXXMP-XMMPIXPASA-N 1 0 450.970 4.202 50 0 JIAARO O=C(CSC(=S)N1CCN(Cc2ccccc2)CC1)Nc1ccccc1OC(F)(F)F ZINC000215753231 569877703 /nfs/dbraw/zinc/87/77/03/569877703.db2.gz MWXQXCWWKICBTD-UHFFFAOYSA-N 1 0 469.554 4.360 50 0 JIAARO COc1cccc(C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(c4cccc(C)c4NC3=O)[C@@]23c2ccccc2NC3=O)c1 ZINC000229663481 570041009 /nfs/dbraw/zinc/04/10/09/570041009.db2.gz GFPWAQIHWBGSEM-PPSLNNBKSA-N 1 0 493.563 4.018 50 0 JIAARO CCC[C@H](O)C[N@H+](CCCOC)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1 ZINC000245279899 570061671 /nfs/dbraw/zinc/06/16/71/570061671.db2.gz JLIPPFYTAUXHIZ-XUZZJYLKSA-N 1 0 474.667 4.061 50 0 JIAARO CCC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)CC1CC1 ZINC000245279947 570061686 /nfs/dbraw/zinc/06/16/86/570061686.db2.gz KSPOAOFVXHDJFI-XUZZJYLKSA-N 1 0 456.652 4.434 50 0 JIAARO CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1)C[C@H]1CCCO1 ZINC000245280845 570062076 /nfs/dbraw/zinc/06/20/76/570062076.db2.gz UOOAVECXJGMSEM-ISKFKSNPSA-N 1 0 483.584 4.397 50 0 JIAARO CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)noc1N1CCCC[C@H]1C)C[C@@H]1CCCO1 ZINC000245330382 570066832 /nfs/dbraw/zinc/06/68/32/570066832.db2.gz XXRCPFYLRVCLPP-MZYLBHOOSA-N 1 0 457.615 4.099 50 0 JIAARO CC1CCN(Cc2nc3sc4c(c3c(N3CCC[N@H+](C[C@H]5CCCO5)CC3)n2)CCC4)CC1 ZINC000247822045 570069770 /nfs/dbraw/zinc/06/97/70/570069770.db2.gz HDTXPDBFIFFVNN-HXUWFJFHSA-N 1 0 469.699 4.103 50 0 JIAARO COc1ccc(C[N@H+](CCCO)C[C@@H]2C(=O)O[C@@H]3C[C@]4(C)CCC[C@@H](C)C4=C[C@@H]32)cc1OC ZINC000248329527 570077692 /nfs/dbraw/zinc/07/76/92/570077692.db2.gz DFILFLBFZIMCIO-JMGFHGDASA-N 1 0 457.611 4.202 50 0 JIAARO CCc1ccccc1N1CCN(C(=O)[C@H]2CCC[N@@H+](Cc3nc4ccccc4n3CC)C2)CC1 ZINC000249694999 570078729 /nfs/dbraw/zinc/07/87/29/570078729.db2.gz QCQOBWFDRIIOGH-QHCPKHFHSA-N 1 0 459.638 4.179 50 0 JIAARO Cn1nnnc1SCCC[NH2+]Cc1nn(Cc2ccc(Cl)c(Cl)c2)nc1-c1ccccc1 ZINC000261491813 570169795 /nfs/dbraw/zinc/16/97/95/570169795.db2.gz KYMFDRDQIGAEIA-UHFFFAOYSA-N 1 0 489.436 4.096 50 0 JIAARO Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)c2ccccc21 ZINC000263587664 570172289 /nfs/dbraw/zinc/17/22/89/570172289.db2.gz JSBCFHJPELVPOY-FQEVSTJZSA-N 1 0 456.631 4.040 50 0 JIAARO COC(=O)CC[C@H]1CN(Cc2c(F)cccc2F)CC[C@H]1[N@@H+]1CCc2cc(OC)c(OC)cc2C1 ZINC000299758707 570174345 /nfs/dbraw/zinc/17/43/45/570174345.db2.gz MLGVRSMGMDQNFI-YADARESESA-N 1 0 488.575 4.184 50 0 JIAARO Cc1cccc(C(=O)Nc2nc3c(s2)C(=O)C[C@H](C(=O)N2CC[NH+](C4CCCCC4)CC2)C3)c1C ZINC000299758895 570174525 /nfs/dbraw/zinc/17/45/25/570174525.db2.gz LLIPBVLPMOELIG-LJQANCHMSA-N 1 0 494.661 4.234 50 0 JIAARO COc1ccc(N(C[C@@H](O)C[NH+](CC(C)C)CC(C)C)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000001883667 194152204 /nfs/dbraw/zinc/15/22/04/194152204.db2.gz JCIZBLOCWZRQRY-QHCPKHFHSA-N 1 0 462.656 4.174 50 0 JIAARO CC[NH+](CC)C[C@@H](C)CNC(=O)[C@]1(O)c2ccccc2NC(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000003670412 194357866 /nfs/dbraw/zinc/35/78/66/194357866.db2.gz ZYVHLGNTPFRQQH-NPMXOYFQSA-N 1 0 479.408 4.285 50 0 JIAARO CC[NH+](CC)CCCNC(=O)CSc1nc2nc(C)c(Cc3c(F)cccc3Cl)c(C)n2n1 ZINC000008591763 194460767 /nfs/dbraw/zinc/46/07/67/194460767.db2.gz DWQVSRFTVCGITR-UHFFFAOYSA-N 1 0 493.052 4.065 50 0 JIAARO CC[C@@H](C(=O)NCCC[N@H+]1C[C@H](C)C[C@H](C)C1)n1nc(C)c2sc3ccccc3c2c1=O ZINC000009289365 194665677 /nfs/dbraw/zinc/66/56/77/194665677.db2.gz DBHAJVGGSVBHCF-QKLQHJQFSA-N 1 0 454.640 4.355 50 0 JIAARO CCn1c(=O)cc(SCC(=O)NCC2CC[NH+](Cc3cccc(C)c3)CC2)c2ccccc21 ZINC000009610521 194814204 /nfs/dbraw/zinc/81/42/04/194814204.db2.gz DUWAWIWSTURIDU-UHFFFAOYSA-N 1 0 463.647 4.450 50 0 JIAARO COc1cc2nc(NCCC[N@H+](C)Cc3ccccc3)n3nc(-c4cccnc4)nc3c2cc1OC ZINC000009831161 194981078 /nfs/dbraw/zinc/98/10/78/194981078.db2.gz BPXVNRLPFRHPFZ-UHFFFAOYSA-N 1 0 483.576 4.291 50 0 JIAARO CC[NH+](CC)CCCNC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@H]1c1ccc(SC)cc1 ZINC000009936588 195027949 /nfs/dbraw/zinc/02/79/49/195027949.db2.gz NENCZCIXBDPDPF-DQEYMECFSA-N 1 0 499.677 4.184 50 0 JIAARO Cc1occc1-c1nnc(SCC(=O)N[C@H]2CC[N@H+](Cc3ccccc3)C2)n1-c1ccccc1 ZINC000012642207 195071907 /nfs/dbraw/zinc/07/19/07/195071907.db2.gz IVXFGCVQDHHFAS-NRFANRHFSA-N 1 0 473.602 4.319 50 0 JIAARO COc1ccccc1[C@@H](CNC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1)[NH+]1CCCC1 ZINC000012630868 195062944 /nfs/dbraw/zinc/06/29/44/195062944.db2.gz UVDCBLIMHPEFBZ-XMMPIXPASA-N 1 0 479.602 4.063 50 0 JIAARO COc1ccc(C(=O)N[C@@H](C(=O)NC[C@@H](c2ccccc2Cl)[NH+]2CCCC2)C(C)C)cc1 ZINC000012756674 195108834 /nfs/dbraw/zinc/10/88/34/195108834.db2.gz KNXPZRYYWINKFQ-XZOQPEGZSA-N 1 0 458.002 4.056 50 0 JIAARO COc1cccc([C@@H](CNC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cccs2)[NH+]2CCCC2)c1 ZINC000012769453 195116388 /nfs/dbraw/zinc/11/63/88/195116388.db2.gz JYSOTSZHYCITSS-DNQXCXABSA-N 1 0 477.630 4.051 50 0 JIAARO Cc1ccc(S(=O)(=O)n2cc(CCC[N@@H+]3CCn4cccc4[C@H]3C)c(C(F)(F)F)n2)cc1 ZINC000012775364 195120284 /nfs/dbraw/zinc/12/02/84/195120284.db2.gz FKYLURSBFCXXSB-QGZVFWFLSA-N 1 0 466.529 4.258 50 0 JIAARO COc1cc(OC)cc(C(=O)N[C@@H](C(=O)NC[C@H](c2cccs2)[NH+]2CCC(C)CC2)C(C)C)c1 ZINC000012790897 195131992 /nfs/dbraw/zinc/13/19/92/195131992.db2.gz UDBCJWGSLHGDHB-ISKFKSNPSA-N 1 0 487.666 4.109 50 0 JIAARO CCC(CC)[C@@H](CNC(=O)C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)[NH+]1CCOCC1 ZINC000012853593 195156045 /nfs/dbraw/zinc/15/60/45/195156045.db2.gz NBBORPYESKRLMQ-JWQCQUIFSA-N 1 0 486.056 4.454 50 0 JIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)N1CCN(Cc2ccc(Br)s2)CC1 ZINC000012863837 195160585 /nfs/dbraw/zinc/16/05/85/195160585.db2.gz ZWHLNWGDSWDVDR-UHFFFAOYSA-N 1 0 477.472 4.002 50 0 JIAARO C[C@@H]([NH2+]Cc1ccccc1CN1CCOCC1)c1nc(=O)c2c(-c3cccs3)csc2[nH]1 ZINC000012904890 195179045 /nfs/dbraw/zinc/17/90/45/195179045.db2.gz WCURZDAZZZFNNG-MRXNPFEDSA-N 1 0 466.632 4.396 50 0 JIAARO CCC[NH+]1CCN(c2ncnc3sc(C(=O)Nc4cc(Cl)ccc4OC)c(C)c32)CC1 ZINC000020762677 195218798 /nfs/dbraw/zinc/21/87/98/195218798.db2.gz QSQPCGVAGYUBQQ-UHFFFAOYSA-N 1 0 460.003 4.446 50 0 JIAARO CCC[NH+]1CCN(CCCNC(=O)[C@@H]2c3ccccc3C(=O)N(CC(C)C)[C@H]2c2cccs2)CC1 ZINC000020904354 195244284 /nfs/dbraw/zinc/24/42/84/195244284.db2.gz GSVSIQXJLGPQEP-FTJBHMTQSA-N 1 0 496.721 4.219 50 0 JIAARO CCOC(=O)c1c(C)oc2ncnc(NCCC[N@@H+]3CCN(c4cccc(C)c4)[C@@H](C)C3)c21 ZINC000020942009 195255927 /nfs/dbraw/zinc/25/59/27/195255927.db2.gz NSXFHWTXBOKGER-SFHVURJKSA-N 1 0 451.571 4.029 50 0 JIAARO COc1cccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](Cc4ccccc4)CC3)cc2)c1 ZINC000057429492 195342125 /nfs/dbraw/zinc/34/21/25/195342125.db2.gz WIAUKPATUUPJCG-UHFFFAOYSA-N 1 0 460.603 4.144 50 0 JIAARO C[NH+](C)CCN(CCCc1ccccc1)C(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1 ZINC000058014201 195362430 /nfs/dbraw/zinc/36/24/30/195362430.db2.gz NOJYSEBFTPRUFJ-UHFFFAOYSA-N 1 0 465.619 4.124 50 0 JIAARO CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)CN(C)C1CC[NH+](C)CC1 ZINC000021548927 195314798 /nfs/dbraw/zinc/31/47/98/195314798.db2.gz YWCWVVQCIMGSAG-UHFFFAOYSA-N 1 0 450.004 4.210 50 0 JIAARO CCOC(=O)c1c(C)c(C(=O)Nc2ccccc2)sc1NC(=O)C[NH2+]CCc1ccc(F)cc1 ZINC000021548924 195314830 /nfs/dbraw/zinc/31/48/30/195314830.db2.gz BMVIWNZGXMMZDD-UHFFFAOYSA-N 1 0 483.565 4.395 50 0 JIAARO C[C@@H]1C[C@@H](C)C[NH+](Cc2ccccc2CNC(=O)C2CCN(C(=O)COc3ccccc3)CC2)C1 ZINC000059286652 195396746 /nfs/dbraw/zinc/39/67/46/195396746.db2.gz TZIUZRRCNXPMRL-DHIUTWEWSA-N 1 0 477.649 4.098 50 0 JIAARO CC(C)CN1C(=O)N(CCCc2cccnc2)C(=O)C12CC[NH+](Cc1cn(C)c3ccccc13)CC2 ZINC000014743605 519719397 /nfs/dbraw/zinc/71/93/97/519719397.db2.gz OCZMUXAWUDRLNK-UHFFFAOYSA-N 1 0 487.648 4.461 50 0 JIAARO CC(C)CN1C(=O)N(C)C2(CC[NH+](Cc3cn(-c4ccccc4)nc3-c3ccccc3)CC2)C1=O ZINC000014745117 519719579 /nfs/dbraw/zinc/71/95/79/519719579.db2.gz ORPVXXZEUQCJRZ-UHFFFAOYSA-N 1 0 471.605 4.424 50 0 JIAARO CCOC[C@@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)cc1)C(C)C ZINC000036309280 520091745 /nfs/dbraw/zinc/09/17/45/520091745.db2.gz BNTHIQDVVCNFLR-UGKGYDQZSA-N 1 0 481.058 4.014 50 0 JIAARO CCOC[C@H](O)C[N@H+](Cc1nc(=O)c2c(-c3ccccc3OC)csc2[nH]1)C1CCCCC1 ZINC000036206576 520154103 /nfs/dbraw/zinc/15/41/03/520154103.db2.gz SBIMWLHBNQQUNS-GOSISDBHSA-N 1 0 471.623 4.192 50 0 JIAARO CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1C)C[C@H](O)Cc1ccccc1 ZINC000036309945 520318511 /nfs/dbraw/zinc/31/85/11/520318511.db2.gz WXCATHIYEHFGLP-NOZRDPDXSA-N 1 0 478.658 4.487 50 0 JIAARO CCN(CC)C(=O)[C@H]1CCC[N@H+](Cc2cc3ccc(Cl)cc3n(Cc3ccccn3)c2=O)C1 ZINC000012452473 520540637 /nfs/dbraw/zinc/54/06/37/520540637.db2.gz RQPRYCYEIFPVBO-FQEVSTJZSA-N 1 0 467.013 4.179 50 0 JIAARO CC[NH+](CC)CCN1C(=O)c2ccc(-c3ccco3)n2C[C@@]1(C)C(=O)NC1CCCCCC1 ZINC000021864539 520662056 /nfs/dbraw/zinc/66/20/56/520662056.db2.gz RHYNBPGCNCMYSV-SANMLTNESA-N 1 0 454.615 4.143 50 0 JIAARO CC[NH+](CC)CCNC(=O)CC1CCN(C(=O)c2sc(-c3ccc(C)cc3)nc2C)CC1 ZINC000065006334 520668940 /nfs/dbraw/zinc/66/89/40/520668940.db2.gz 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CCc1nnc2c(NCCC[NH+]3CCN(c4cc(Cl)ccc4C)CC3)nc3ccccc3n12 ZINC000016162626 522794327 /nfs/dbraw/zinc/79/43/27/522794327.db2.gz IDMNAOQLDSNKTQ-UHFFFAOYSA-N 1 0 464.017 4.426 50 0 JIAARO COCc1ccc(C(=O)Nc2ccc(-c3nc(CNC(=O)[C@@H]4CCCCC[N@@H+]4C)c(C)o3)cc2)o1 ZINC000012198364 522966705 /nfs/dbraw/zinc/96/67/05/522966705.db2.gz KJLUICRLKFQTRS-QFIPXVFZSA-N 1 0 480.565 4.132 50 0 JIAARO COc1ccc(-c2n[nH]cc2C[NH+]2CCC3(CC2)C(=O)N(C(C)C)C(=O)N3CCC(C)C)cc1 ZINC000014532622 523182397 /nfs/dbraw/zinc/18/23/97/523182397.db2.gz MONWDXYYHXCRCP-UHFFFAOYSA-N 1 0 467.614 4.139 50 0 JIAARO COCCCN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CC[NH+](Cc1ccccn1)CC2 ZINC000014753971 523289005 /nfs/dbraw/zinc/28/90/05/523289005.db2.gz TWGMSYGRJJWQCW-UHFFFAOYSA-N 1 0 472.589 4.070 50 0 JIAARO COCCC[N@@H+]1CCc2nc(SCc3nc(-c4cccc(Cl)c4)oc3C)[nH]c(=O)c2C1 ZINC000033287170 523305970 /nfs/dbraw/zinc/30/59/70/523305970.db2.gz SFHUQWSQJLTYHN-UHFFFAOYSA-N 1 0 460.987 4.486 50 0 JIAARO 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Cc1cc(N2CCC(C(=O)NCCC[N@H+]3CCC[C@H](C)C3)CC2)n2nc(-c3ccc(F)cc3)cc2n1 ZINC000033275059 525052330 /nfs/dbraw/zinc/05/23/30/525052330.db2.gz HVEFTNHACHNSFI-FQEVSTJZSA-N 1 0 492.643 4.298 50 0 JIAARO C[C@]1(C(=O)NC2CCCCC2)Cn2c3ccsc3cc2C(=O)N1CCC[NH+]1CCCCC1 ZINC000021808474 525200738 /nfs/dbraw/zinc/20/07/38/525200738.db2.gz QBGHOWKPSYWDKR-RUZDIDTESA-N 1 0 456.656 4.242 50 0 JIAARO COc1ccc([C@H](CNC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)[NH+]2CCCCC2)cc1 ZINC000021805248 525356429 /nfs/dbraw/zinc/35/64/29/525356429.db2.gz RSMGJPIUDNDORL-QFIPXVFZSA-N 1 0 463.534 4.078 50 0 JIAARO Cc1ccc(OC[C@@H]2c3ccsc3CCN2C(=O)C[N@@H+](C[C@H](O)COC(C)C)C(C)C)cc1 ZINC000036309533 525434430 /nfs/dbraw/zinc/43/44/30/525434430.db2.gz LBKGXMYTMVBARQ-XUZZJYLKSA-N 1 0 474.667 4.058 50 0 JIAARO Cc1c(C(=O)N2CC[NH+](C3CCCCC3)CC2)cnn1-c1ncc2c(n1)-c1ccccc1SC2 ZINC000012244024 525581265 /nfs/dbraw/zinc/58/12/65/525581265.db2.gz DIJKPGCNZHGXOA-UHFFFAOYSA-N 1 0 474.634 4.334 50 0 JIAARO COc1cccc(CCn2cnc3sc4c(c3c2=O)CC[C@@H]([NH2+]Cc2cccc(F)c2)C4)c1 ZINC000020455021 525905839 /nfs/dbraw/zinc/90/58/39/525905839.db2.gz AFLHTSZERAKZRL-HXUWFJFHSA-N 1 0 463.578 4.496 50 0 JIAARO C[C@H](c1nccs1)N1C(=O)c2cccc(N3CC[NH+](CCCc4ccccc4)CC3)c2C1=O ZINC000014996109 526185285 /nfs/dbraw/zinc/18/52/85/526185285.db2.gz MSFKGLIREBQZPC-LJQANCHMSA-N 1 0 460.603 4.255 50 0 JIAARO O=C(CC[N@H+]1Cc2ccccc2O[C@H](c2ccccc2)C1)N1CCC([C@H](O)c2cccnc2)CC1 ZINC000014973130 526495588 /nfs/dbraw/zinc/49/55/88/526495588.db2.gz QLWHVNYQJZDFPT-YTMVLYRLSA-N 1 0 471.601 4.380 50 0 JIAARO O=C1N(CCCc2cccnc2)C(=O)C2(CC[NH+](Cc3cccc(O)c3)CC2)N1Cc1ccccc1 ZINC000014749362 527038040 /nfs/dbraw/zinc/03/80/40/527038040.db2.gz MCGXCOZHUGBDTJ-UHFFFAOYSA-N 1 0 484.600 4.219 50 0 JIAARO Cn1c2ccc([C@@H](O)COc3ccc(C[NH2+]C45CC6CC(CC(C6)C4)C5)cc3)cc2n(C)c1=O ZINC000016363889 527106443 /nfs/dbraw/zinc/10/64/43/527106443.db2.gz OQKDRHZLAQFKGT-DRBBDDIUSA-N 1 0 461.606 4.048 50 0 JIAARO 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ZINC000064967977 527666247 /nfs/dbraw/zinc/66/62/47/527666247.db2.gz UXXSMSLDJPISLU-UHFFFAOYSA-N 1 0 468.601 4.356 50 0 JIAARO COc1ccc(N2C(=O)C3=C(C(c4ccc(Cl)cc4)=[NH+]CCN3)[C@H]2c2ccc(O)cc2)cc1 ZINC000096300323 536660078 /nfs/dbraw/zinc/66/00/78/536660078.db2.gz SXQOGCWHFGKXDK-RUZDIDTESA-N 1 0 459.933 4.489 50 0 JIAARO Cc1[nH]c2ccccc2c1[C@@H](O)C[N@@H+]1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O ZINC000002296017 554137851 /nfs/dbraw/zinc/13/78/51/554137851.db2.gz IWSRKBMDBNICSK-FTJBHMTQSA-N 1 0 465.553 4.405 50 0 JIAARO CC[NH+](CC)CCOC(=O)C(O)(c1ccc(Br)cc1)c1ccc(Br)cc1 ZINC000002461629 554223288 /nfs/dbraw/zinc/22/32/88/554223288.db2.gz XLHQHKLJQYHCBW-UHFFFAOYSA-N 1 0 485.216 4.333 50 0 JIAARO Cc1ccc2c(c1)[C@H]1C[N@H+](C)CC[C@H]1N2C(=O)c1ccc(Cn2cc(Br)cn2)o1 ZINC000004489374 554477786 /nfs/dbraw/zinc/47/77/86/554477786.db2.gz CPVKIAHAOPJYAZ-UYAOXDASSA-N 1 0 455.356 4.043 50 0 JIAARO Cc1ccccc1CSc1nc2ccncc2n1Cc1ccc(C(=O)NCC[NH+](C)C)cc1 ZINC000008913657 554806575 /nfs/dbraw/zinc/80/65/75/554806575.db2.gz AAYKEEFQHSEYBZ-UHFFFAOYSA-N 1 0 459.619 4.372 50 0 JIAARO Cc1ccc(C)c(Cn2c3ccccc3c3cnn(CC(=O)NCC[N@H+]4CCCC[C@H]4C)c(=O)c32)c1 ZINC000008933236 554827052 /nfs/dbraw/zinc/82/70/52/554827052.db2.gz GSNHYKJZQOSINM-JOCHJYFZSA-N 1 0 485.632 4.007 50 0 JIAARO Cc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1CCCC(=O)NCCC[N@H+]1[C@H](C)CCC[C@@H]1C ZINC000008965371 554839702 /nfs/dbraw/zinc/83/97/02/554839702.db2.gz YCAMTBXJFPFKIP-OYRHEFFESA-N 1 0 477.653 4.353 50 0 JIAARO O=C(NCCC[NH+]1CCCCCC1)C1CCN(c2nn3cc(-c4ccc(F)cc4)nc3s2)CC1 ZINC000009117255 554906108 /nfs/dbraw/zinc/90/61/08/554906108.db2.gz BNVSLRYDJLFZOO-UHFFFAOYSA-N 1 0 484.645 4.196 50 0 JIAARO CCOC(=O)Cc1ccc(NC(=O)NCc2c3c(sc2-n2cccc2)C[N@@H+](CC)CC3)cc1 ZINC000009151121 554937033 /nfs/dbraw/zinc/93/70/33/554937033.db2.gz UTXGUIQJEVMZCA-UHFFFAOYSA-N 1 0 466.607 4.344 50 0 JIAARO CC[NH+](CC)CCCNC(=O)c1ccc(-c2nc(CS(=O)(=O)c3ccc(C)cc3)c(C)o2)cc1 ZINC000009212107 554982426 /nfs/dbraw/zinc/98/24/26/554982426.db2.gz KRBHCYPWHJQPAR-UHFFFAOYSA-N 1 0 483.634 4.394 50 0 JIAARO CC[C@H](C(=O)NCCC[N@@H+]1CCc2ccccc2C1)n1nc(C)c2sc3ccccc3c2c1=O ZINC000009289392 555063662 /nfs/dbraw/zinc/06/36/62/555063662.db2.gz CMMFYWSTSNNPPA-JOCHJYFZSA-N 1 0 474.630 4.435 50 0 JIAARO CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@H]2CC[N@H+](Cc3ccccc3)C2)c1 ZINC000009314106 555089653 /nfs/dbraw/zinc/08/96/53/555089653.db2.gz WXWQCFGXRJFLEJ-QFIPXVFZSA-N 1 0 498.048 4.165 50 0 JIAARO CC[NH+](CC)[C@@H](CNC(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3)c1cccc(OC)c1 ZINC000009314379 555089771 /nfs/dbraw/zinc/08/97/71/555089771.db2.gz BTIHMXSQOUUQRL-FQEVSTJZSA-N 1 0 482.650 4.314 50 0 JIAARO CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OC[C@H](O)C[NH+]3CCCCC3)cc21 ZINC000009445788 555218578 /nfs/dbraw/zinc/21/85/78/555218578.db2.gz SXMMRJILNBBTNA-JOCHJYFZSA-N 1 0 450.579 4.400 50 0 JIAARO COc1cccc(COC[C@@H](O)C[NH+]2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1 ZINC000013148708 555350252 /nfs/dbraw/zinc/35/02/52/555350252.db2.gz GCRAQWFUUUTJSZ-MHZLTWQESA-N 1 0 461.602 4.221 50 0 JIAARO COc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)[NH+]2CCCC2)cc1 ZINC000009640598 555350574 /nfs/dbraw/zinc/35/05/74/555350574.db2.gz ZGASIIUDYVVCLC-SANMLTNESA-N 1 0 493.629 4.087 50 0 JIAARO CCCC[N@H+](CC)CCCNC(=O)[C@@H]1c2ccccc2C(=O)N2CCc3cc(OC)c(OC)cc3[C@H]12 ZINC000009559267 555353536 /nfs/dbraw/zinc/35/35/36/555353536.db2.gz PRUGRARUEHCLGD-KAYWLYCHSA-N 1 0 493.648 4.169 50 0 JIAARO CCOc1cc2c(cc1OCC)[C@H]1[C@H](C(=O)NCCC[NH+](CC)CC)c3ccccc3C(=O)N1CC2 ZINC000009560477 555357126 /nfs/dbraw/zinc/35/71/26/555357126.db2.gz DBVVPXXCCULVDF-SXOMAYOGSA-N 1 0 493.648 4.169 50 0 JIAARO Cn1c2ccccc2c2c1c(=O)n(C1CCCC1)cc2C(=O)NCC[N@H+](C)Cc1ccccc1 ZINC000009674037 555398726 /nfs/dbraw/zinc/39/87/26/555398726.db2.gz FGHQQMNKJVWVAJ-UHFFFAOYSA-N 1 0 456.590 4.470 50 0 JIAARO Cc1ccc(-n2nc(C(=O)NCCC[N@H+]3C[C@H](C)C[C@H](C)C3)c3c4ccccc4n(C)c3c2=O)cc1 ZINC000009682044 555410327 /nfs/dbraw/zinc/41/03/27/555410327.db2.gz UTIWBVBMBWZQKQ-OYRHEFFESA-N 1 0 485.632 4.284 50 0 JIAARO CC[NH+]1CCN(c2ccc(NC(=O)c3cn(-c4ccccc4)nc3-c3cccnc3)cc2)CC1 ZINC000009716864 555450650 /nfs/dbraw/zinc/45/06/50/555450650.db2.gz KCEHFOVSPDLZAC-UHFFFAOYSA-N 1 0 452.562 4.329 50 0 JIAARO CC[NH+](CC)CCCn1c2c(c(SCC(=O)Nc3cccc(Cl)c3C)nc1=O)CCC2 ZINC000009746322 555478241 /nfs/dbraw/zinc/47/82/41/555478241.db2.gz LIFNBWUBWLLXHW-UHFFFAOYSA-N 1 0 463.047 4.157 50 0 JIAARO COc1ccc([C@H](CNC(=O)c2ccccc2SCC(=O)N2CCCC2)[NH+]2CCCCC2)cc1 ZINC000009766725 555491513 /nfs/dbraw/zinc/49/15/13/555491513.db2.gz BSVAGOWFFDHGIG-DEOSSOPVSA-N 1 0 481.662 4.367 50 0 JIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)[C@@H]1CCCN(S(=O)(=O)c2cccc3ccccc32)C1 ZINC000013563338 555498330 /nfs/dbraw/zinc/49/83/30/555498330.db2.gz AMCLTFPPBUYLHJ-XMMPIXPASA-N 1 0 491.657 4.021 50 0 JIAARO CCc1ccc(C[N@H+]2CCc3nnc([C@H](CC(C)C)NC(=O)c4ccc(COC)o4)n3CC2)cc1 ZINC000019837437 555507699 /nfs/dbraw/zinc/50/76/99/555507699.db2.gz YKZCYRWBSQPPKO-QHCPKHFHSA-N 1 0 479.625 4.155 50 0 JIAARO COc1ccc(NC(=O)[C@H]2C[C@H](CCSC)[NH2+][C@]23C(=O)Nc2c3cc(C)cc2Cl)cc1 ZINC000013592136 555526835 /nfs/dbraw/zinc/52/68/35/555526835.db2.gz CLYQZQVULKBZGU-HOSQHVHZSA-N 1 0 459.999 4.174 50 0 JIAARO CCCCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCC(CC[NH+]4CCC(C)CC4)CC3)C2=O)cc1 ZINC000019890158 555529557 /nfs/dbraw/zinc/52/95/57/555529557.db2.gz WWWSHAHFKKLOLS-VWLOTQADSA-N 1 0 483.653 4.109 50 0 JIAARO CCOC(=O)N1CCC(N2Cc3cccc(C(=O)Nc4ccc(C[NH+]5CCCC5)cc4)c3C2=O)CC1 ZINC000009838888 555543275 /nfs/dbraw/zinc/54/32/75/555543275.db2.gz UACQTJQYKIUAMQ-UHFFFAOYSA-N 1 0 490.604 4.111 50 0 JIAARO CC1(C)CC(NC(=O)Cn2nc(-c3ccc(Cl)cc3)c3ccccc3c2=O)CC(C)(C)[NH2+]1 ZINC000009971451 555569462 /nfs/dbraw/zinc/56/94/62/555569462.db2.gz KNELJIKMURCONW-UHFFFAOYSA-N 1 0 452.986 4.142 50 0 JIAARO CCN(CC)c1ccc(-c2nnc(SCC(=O)NC3CC[NH+](CC)CC3)n2-c2ccccc2)cc1 ZINC000010072972 555614834 /nfs/dbraw/zinc/61/48/34/555614834.db2.gz BMYFISZRGOFNAC-UHFFFAOYSA-N 1 0 492.693 4.473 50 0 JIAARO COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@@H]3c1ccc(OC)c(CN2C(=O)c3ccccc3C2=O)c1 ZINC000020111718 555648526 /nfs/dbraw/zinc/64/85/26/555648526.db2.gz HIEJBDNTOYPDSS-RUZDIDTESA-N 1 0 467.525 4.216 50 0 biogenic JIAARO COc1ccc([C@H]2[C@@H](NC(=O)c3cccc(C)c3)C(=O)N/[N+]2=C\c2ccc(C(C)C)cc2)cc1 ZINC000013941614 555652454 /nfs/dbraw/zinc/65/24/54/555652454.db2.gz MLAJUFHXEJLAMC-NTZHMZQUSA-O 1 0 456.566 4.143 50 0 JIAARO CC[NH+](CC)Cc1ccccc1CNC(=O)Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O ZINC000010284382 555673466 /nfs/dbraw/zinc/67/34/66/555673466.db2.gz TWCITRSMVZETEY-UHFFFAOYSA-N 1 0 478.593 4.422 50 0 JIAARO O[C@@H](CN1CCN(c2cccc(C(F)(F)F)c2)CC1)C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000020177295 555682854 /nfs/dbraw/zinc/68/28/54/555682854.db2.gz YHKPPRDMEUBZLB-RUZDIDTESA-N 1 0 461.572 4.143 50 0 JIAARO COc1ccc2cc3cc(C(=O)NCCCN4CC[NH+](Cc5ccccc5)CC4)sc3nc2c1 ZINC000020178778 555684048 /nfs/dbraw/zinc/68/40/48/555684048.db2.gz WABIMIVPKAPYJL-UHFFFAOYSA-N 1 0 474.630 4.396 50 0 JIAARO C[NH+]1CCC2(CC1)C[C@@H](NC(=O)C1CCN(C(=O)Nc3ccccc3)CC1)c1ccccc1O2 ZINC000014196782 555729281 /nfs/dbraw/zinc/72/92/81/555729281.db2.gz PLPDNCDYVBQOLI-HSZRJFAPSA-N 1 0 462.594 4.035 50 0 JIAARO C[C@@H](SCc1nc(=O)c2c(-c3ccccc3)csc2[nH]1)C(=O)NC1CC[NH+](C2CC2)CC1 ZINC000014236048 555739357 /nfs/dbraw/zinc/73/93/57/555739357.db2.gz MXLJEYGTCNWECC-OAHLLOKOSA-N 1 0 468.648 4.016 50 0 JIAARO CCOc1ccccc1CN1CC[C@@H]([NH+]2CCN(c3ccccc3OC)CC2)[C@@H](CCC(=O)OC)C1 ZINC000011784090 555815570 /nfs/dbraw/zinc/81/55/70/555815570.db2.gz VILOFMZVJFNVRZ-UKILVPOCSA-N 1 0 495.664 4.060 50 0 JIAARO COCCN1C(=O)N(Cc2cccc3ccccc32)C(=O)C12CC[NH+](Cc1ccc(OC)cc1)CC2 ZINC000014533089 555821323 /nfs/dbraw/zinc/82/13/23/555821323.db2.gz FYXOZFDAWPDSFG-UHFFFAOYSA-N 1 0 487.600 4.294 50 0 JIAARO CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CC[NH+](Cc1cccc(C(F)(F)F)c1)CC2 ZINC000014536689 555826065 /nfs/dbraw/zinc/82/60/65/555826065.db2.gz AHVSSAAZVULFAE-UHFFFAOYSA-N 1 0 474.527 4.352 50 0 JIAARO O=C(Nc1ccc2c(c1)CCC2)[C@@H]1C[C@H](C(=O)NCc2cccc(F)c2)C[N@@H+](Cc2ccncc2)C1 ZINC000014539627 555829681 /nfs/dbraw/zinc/82/96/81/555829681.db2.gz OVXGZYVWYRQPAL-LOSJGSFVSA-N 1 0 486.591 4.103 50 0 JIAARO CCN1C(=O)N(Cc2ccccn2)C(=O)C12CC[NH+]([C@@H](C)CCc1c[nH]c3ccccc13)CC2 ZINC000014542182 555833001 /nfs/dbraw/zinc/83/30/01/555833001.db2.gz HWXCTWPAFRVBNF-FQEVSTJZSA-N 1 0 459.594 4.203 50 0 JIAARO COc1ccccc1[C@H]1CN(CC(=O)N(C)C[C@@H]2CC[N@H+](CC(C)C)C2)Cc2ccccc2O1 ZINC000011841392 555833905 /nfs/dbraw/zinc/83/39/05/555833905.db2.gz KTMOLJJWWDOPEM-WXVAWEFUSA-N 1 0 465.638 4.067 50 0 JIAARO O=C1N(Cc2cccnc2)C(=O)C2(CC[NH+](Cc3ccccc3)CC2)N1CCc1ccccc1 ZINC000020598900 555840623 /nfs/dbraw/zinc/84/06/23/555840623.db2.gz JESLFPVZTSTTCG-UHFFFAOYSA-N 1 0 454.574 4.123 50 0 JIAARO Cc1cccc(N2CC[N@@H+](CCCNC(=O)c3noc4c3CCc3sccc3-4)C[C@H]2C)c1 ZINC000020988117 555849291 /nfs/dbraw/zinc/84/92/91/555849291.db2.gz LXZUJJBOXMSBLM-GOSISDBHSA-N 1 0 450.608 4.141 50 0 JIAARO O=C(c1ccc(N2CCC([NH2+]C[C@H]3COc4ccccc4O3)CC2)cc1)N1CCc2ccccc2C1 ZINC000015005054 555849941 /nfs/dbraw/zinc/84/99/41/555849941.db2.gz NJTAWHRXJNKXNT-MHZLTWQESA-N 1 0 483.612 4.284 50 0 JIAARO Cc1ccsc1C[NH+]1CCC2(CC1)c1ccccc1[C@@H](NC(=O)COc1ccccc1)[C@@H]2O ZINC000015005463 555850103 /nfs/dbraw/zinc/85/01/03/555850103.db2.gz FMKKSRVANZLVHX-FTJBHMTQSA-N 1 0 462.615 4.201 50 0 JIAARO CC1=C(CC[N@H+]2CCc3nnc(CCNC(=O)Cc4ccc(F)cc4)n3CC2)C(C)(C)CCC1 ZINC000015006775 555851235 /nfs/dbraw/zinc/85/12/35/555851235.db2.gz HFUXHPUCSRHZMV-UHFFFAOYSA-N 1 0 467.633 4.093 50 0 JIAARO O=C(CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)Nc1ccc2c(c1)OC(F)(F)O2 ZINC000022030217 555864602 /nfs/dbraw/zinc/86/46/02/555864602.db2.gz BTTQKDWJWUTRQV-UHFFFAOYSA-N 1 0 465.500 4.354 50 0 JIAARO COc1cc(CN2CCOc3ccc(C[NH+]4CCC(O)(c5cccnc5)CC4)cc3C2)ccc1F ZINC000012022353 555885702 /nfs/dbraw/zinc/88/57/02/555885702.db2.gz SSHZETHCDJVTNX-UHFFFAOYSA-N 1 0 477.580 4.108 50 0 JIAARO COc1ccc(CNC(=O)c2ccc(-c3ccc(SC)cc3)nc2N(C)CC[NH+](C)C)cc1 ZINC000012040359 555892948 /nfs/dbraw/zinc/89/29/48/555892948.db2.gz OBQDVOOISZPTLU-UHFFFAOYSA-N 1 0 464.635 4.407 50 0 JIAARO COc1cc(=O)n2c(c1C(=O)N(C)Cc1ccsc1)CC[N@@H+](CC1=CC[C@H]3C[C@@H]1C3(C)C)CC2 ZINC000012053009 555896925 /nfs/dbraw/zinc/89/69/25/555896925.db2.gz HYGCSTRCKSZUAE-SFTDATJTSA-N 1 0 481.662 4.041 50 0 JIAARO CCN(CC)C(=O)[C@H]1CCC[N@H+](Cc2ccc3c(c2)CN(Cc2ccc(NC(C)=O)cc2)CCO3)C1 ZINC000012097619 555905066 /nfs/dbraw/zinc/90/50/66/555905066.db2.gz IJKVSTZYHQNDKU-VWLOTQADSA-N 1 0 492.664 4.120 50 0 JIAARO CSc1ccc(C[N@H+]2CCc3nnc([C@H](CC(C)C)NC(=O)c4ccco4)n3CC2)cc1 ZINC000012122610 555909560 /nfs/dbraw/zinc/90/95/60/555909560.db2.gz GLPFOBMLPMWBSH-FQEVSTJZSA-N 1 0 453.612 4.169 50 0 JIAARO CCOC(=O)N1CCC([NH2+]C2CCN(c3ccc(NC(=O)Cc4ccc(OC)cc4)cc3)CC2)CC1 ZINC000012152037 555925425 /nfs/dbraw/zinc/92/54/25/555925425.db2.gz QTPXTUZPBHACLF-UHFFFAOYSA-N 1 0 494.636 4.056 50 0 JIAARO CC1CCC(NC(=O)[C@@]2(C)Cn3c4ccoc4cc3C(=O)N2CC[NH+]2CCCCCC2)CC1 ZINC000015675410 555933612 /nfs/dbraw/zinc/93/36/12/555933612.db2.gz UNFDFGHECAPBFY-XYVRPBRGSA-N 1 0 454.615 4.020 50 0 JIAARO C[C@@]1(C(=O)NC2CCCCCCC2)Cn2c3ccoc3cc2C(=O)N1CCC[NH+]1CCCC1 ZINC000015675649 555934240 /nfs/dbraw/zinc/93/42/40/555934240.db2.gz LFJQINUBZQIRPI-SANMLTNESA-N 1 0 454.615 4.164 50 0 JIAARO C[C@]1(C(=O)NC2CCCCC2)Cn2c(-c3ccco3)ccc2C(=O)N1CC[NH+]1CCCCCC1 ZINC000015678179 555943032 /nfs/dbraw/zinc/94/30/32/555943032.db2.gz RAGQIGWMPQXUQW-HHHXNRCGSA-N 1 0 466.626 4.288 50 0 JIAARO Cc1cc(C)n(CCN2C(=O)c3cccc(N4CC[NH+](CC[C@H](C)c5ccccc5)CC4)c3C2=O)n1 ZINC000012242972 555946100 /nfs/dbraw/zinc/94/61/00/555946100.db2.gz QZIXXQGZRSWUIG-NRFANRHFSA-N 1 0 485.632 4.112 50 0 JIAARO COc1ccc(CCNC(=O)c2cnn(-c3cccc(Cl)c3C)c2C2CC[NH2+]CC2)cc1OC ZINC000015727085 555966236 /nfs/dbraw/zinc/96/62/36/555966236.db2.gz FPNAMYWIVCJZKO-UHFFFAOYSA-N 1 0 483.012 4.291 50 0 JIAARO CC1CC[NH+](Cc2ccc(NS(=O)(=O)c3ccc4c(c3)NC(=O)[C@@H](C)CS4)cc2)CC1 ZINC000015730876 555973097 /nfs/dbraw/zinc/97/30/97/555973097.db2.gz CYEDFNXZIRLAJU-KRWDZBQOSA-N 1 0 459.637 4.400 50 0 JIAARO C[C@H]1CC(=O)Nc2cc(S(=O)(=O)NCC3CC[NH+](Cc4ccc(Cl)cc4)CC3)ccc2S1 ZINC000015730953 555973183 /nfs/dbraw/zinc/97/31/83/555973183.db2.gz YJSZUKOEWHCZGT-INIZCTEOSA-N 1 0 494.082 4.353 50 0 JIAARO C[NH+]1CCC2(CC1)C[C@H](NC(=O)CSc1nccn1-c1cccc(F)c1)c1ccccc1O2 ZINC000012540583 556014248 /nfs/dbraw/zinc/01/42/48/556014248.db2.gz CMQIJKKYGTWAOD-NRFANRHFSA-N 1 0 466.582 4.208 50 0 JIAARO CN(Cc1cnc2ccccn12)C(=O)CC[N@H+]1Cc2ccccc2O[C@@H](c2ccccc2F)C1 ZINC000023128414 556017595 /nfs/dbraw/zinc/01/75/95/556017595.db2.gz LFHXQEWDETTZRT-RUZDIDTESA-N 1 0 458.537 4.458 50 0 JIAARO CCc1ccc(Nc2nnc(SCC(=O)N[C@H]3CC[N@H+](Cc4ccccc4)C3)s2)cc1 ZINC000012545235 556021269 /nfs/dbraw/zinc/02/12/69/556021269.db2.gz PTQMTUKAFPAIMQ-FQEVSTJZSA-N 1 0 453.637 4.327 50 0 JIAARO Cc1ccc2c(c1C)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000016000975 556105704 /nfs/dbraw/zinc/10/57/04/556105704.db2.gz SWIKMMFFIIJRSK-UAKAABGRSA-N 1 0 470.356 4.041 50 0 JIAARO COc1ccc(-c2noc(CCC(=O)NC[C@H](c3ccccc3Cl)[NH+]3CCCC3)n2)cc1OC ZINC000012738033 556106450 /nfs/dbraw/zinc/10/64/50/556106450.db2.gz CDUKLDPRUAUIIA-HXUWFJFHSA-N 1 0 484.984 4.293 50 0 JIAARO COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NCC2([NH+](C)C)CCCCC2)c1 ZINC000012928989 556146434 /nfs/dbraw/zinc/14/64/34/556146434.db2.gz SQKCTQSOQLAJLB-UHFFFAOYSA-N 1 0 494.057 4.168 50 0 JIAARO CCOC(=O)c1c(NC(=O)COc2ccc(C(C)=O)cc2)sc2c1CC(C)(C)[NH2+]C2(C)C ZINC000012951074 556160178 /nfs/dbraw/zinc/16/01/78/556160178.db2.gz JVHRRYDRVCZQLV-UHFFFAOYSA-N 1 0 458.580 4.304 50 0 JIAARO CC[NH+](CC)[C@H](CNC(=O)Cn1cnc2scc(-c3cccs3)c2c1=O)c1ccccc1 ZINC000024928336 556164367 /nfs/dbraw/zinc/16/43/67/556164367.db2.gz STJYFDDLNWILSV-LJQANCHMSA-N 1 0 466.632 4.386 50 0 JIAARO O[C@H](Cn1c2ccccc2c2cc(Br)ccc21)C[NH+]1CCN(c2nccs2)CC1 ZINC000024981643 556168348 /nfs/dbraw/zinc/16/83/48/556168348.db2.gz JSPYXAJLEQZCRS-KRWDZBQOSA-N 1 0 471.424 4.197 50 0 JIAARO CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@@H](C)[C@H](c2ccccc2)[NH+]2CCCC2)c1 ZINC000025055738 556176205 /nfs/dbraw/zinc/17/62/05/556176205.db2.gz YBKJVOTYERTBEQ-FDDCHVKYSA-N 1 0 478.058 4.326 50 0 JIAARO C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)NCc2ccccc2C[NH+]2CCCC2)cc1 ZINC000012983164 556176424 /nfs/dbraw/zinc/17/64/24/556176424.db2.gz RWUCTUGUFHDQJO-FGZHOGPDSA-N 1 0 463.622 4.381 50 0 JIAARO Cc1cc(O)c([C@H](c2ccccc2)[NH+]2CCN(c3ccc(F)cc3)CC2)c(=O)n1Cc1ccccn1 ZINC000016993747 556197953 /nfs/dbraw/zinc/19/79/53/556197953.db2.gz XWMLJJJULGSGER-NDEPHWFRSA-N 1 0 484.575 4.356 50 0 JIAARO c1c(C[NH2+]Cc2ccc(CN3CCOCC3)cc2)c(-c2cccnc2)nn1Cc1ccccc1 ZINC000017318256 556258767 /nfs/dbraw/zinc/25/87/67/556258767.db2.gz RJDIOPDFXJFLPO-UHFFFAOYSA-N 1 0 453.590 4.115 50 0 JIAARO CCOc1cc(C[NH2+]CCc2nnc3ccccn32)ccc1OCCOc1ccc(F)cc1 ZINC000013109886 556310070 /nfs/dbraw/zinc/31/00/70/556310070.db2.gz ZPNKMHSOYXMUFW-UHFFFAOYSA-N 1 0 450.514 4.057 50 0 JIAARO COC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CC[N@@H+]3CCC[C@@H]3C1)c1ccccc1S2 ZINC000019593644 556355608 /nfs/dbraw/zinc/35/56/08/556355608.db2.gz PHIBDVLPQXJYJA-GOSISDBHSA-N 1 0 452.580 4.164 50 0 JIAARO CC(=O)N[C@H](CC(C)C)c1nnc2n1CC[N@@H+](Cc1ccc(-c3ccc(Cl)cc3)o1)CC2 ZINC000019741277 556364044 /nfs/dbraw/zinc/36/40/44/556364044.db2.gz IGBTXUOQRFSGSN-OAQYLSRUSA-N 1 0 455.990 4.473 50 0 JIAARO Cc1ccc([C@@H](CNC(=O)c2cc(-c3ccc(Br)cc3)on2)N2CC[NH+](C)CC2)cc1 ZINC000019796753 556374523 /nfs/dbraw/zinc/37/45/23/556374523.db2.gz WVXLKVIRPFOWSU-JOCHJYFZSA-N 1 0 483.410 4.131 50 0 JIAARO Cc1cc(=O)oc2cc(OCc3ccc(C(=O)N4CCC[N@H+](C[C@@H]5CCCO5)CC4)cc3)ccc12 ZINC000032809834 556499578 /nfs/dbraw/zinc/49/95/78/556499578.db2.gz RVJJUIHDHJOVNA-DEOSSOPVSA-N 1 0 476.573 4.007 50 0 JIAARO O[C@H](C[NH2+]C[C@H]1CCCO1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 ZINC000008677256 562950643 /nfs/dbraw/zinc/95/06/43/562950643.db2.gz LAQAENADPYABIU-HZPDHXFCSA-N 1 0 482.216 4.449 50 0 aggregator JIAARO COc1ccc(C(=O)Nc2ccc3c(c2)nc(CC[NH+]2CCN(c4ccc(F)cc4)CC2)n3C)cc1 ZINC000057264439 569595082 /nfs/dbraw/zinc/59/50/82/569595082.db2.gz SSSIBTAUVURSSO-UHFFFAOYSA-N 1 0 487.579 4.338 50 0 JIAARO Cc1cc(=O)c(C(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4)CC3)cc2)nn1-c1ccccc1 ZINC000057293350 569595916 /nfs/dbraw/zinc/59/59/16/569595916.db2.gz ZVNVILCBDVVDHX-UHFFFAOYSA-N 1 0 479.584 4.115 50 0 JIAARO COc1ccccc1C(=O)NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000057312059 569596338 /nfs/dbraw/zinc/59/63/38/569596338.db2.gz OUQMRSIVBLGSJV-UHFFFAOYSA-N 1 0 460.603 4.144 50 0 JIAARO Cc1ccc(S(=O)(=O)N2CCC(CC(=O)NCCC[N@@H+](C(C)C)C3CCCCC3)CC2)cc1 ZINC000032974015 569605329 /nfs/dbraw/zinc/60/53/29/569605329.db2.gz NXNLCSRXSXGUQO-UHFFFAOYSA-N 1 0 477.715 4.335 50 0 JIAARO CC[C@H](C)NS(=O)(=O)c1ccc(C(=O)N(CC)[C@@H]2CC[N@@H+]([C@@H](C)c3ccccc3)C2)cc1 ZINC000060127894 569608504 /nfs/dbraw/zinc/60/85/04/569608504.db2.gz CNGNXQSTBLAJST-SXWKCWPCSA-N 1 0 457.640 4.061 50 0 JIAARO Cc1ccc(C(=O)[C@@H]2[C@H]3CCC[N@@H+]3[C@@]3(c4ccccc4NC3=O)[C@]23c2ccccc2NC3=O)cc1 ZINC000061999506 569610054 /nfs/dbraw/zinc/61/00/54/569610054.db2.gz RWNBUDDSJWRTSN-DZRFEFHFSA-N 1 0 463.537 4.010 50 0 biogenic JIAARO CCN(CC)S(=O)(=O)c1ccc(NC(=O)C[NH2+]C2(c3ccc(Br)cc3)CCC2)cc1 ZINC000062579927 569611697 /nfs/dbraw/zinc/61/16/97/569611697.db2.gz GWFAGOLPVODDLN-UHFFFAOYSA-N 1 0 494.455 4.087 50 0 JIAARO Clc1ccc(OCC[NH+]2CCN(c3nc4ccccc4c4nc(-c5ccncc5)nn43)CC2)cc1 ZINC000063494577 569615312 /nfs/dbraw/zinc/61/53/12/569615312.db2.gz OBOBTWSYNLJREW-UHFFFAOYSA-N 1 0 485.979 4.194 50 0 JIAARO CC[NH+](CC)CCCNC(=O)C1CCN(c2nc(=O)c3scc(-c4cccc(C)c4)c3[nH]2)CC1 ZINC000064611829 569623191 /nfs/dbraw/zinc/62/31/91/569623191.db2.gz HOQSYWWHGJQBLJ-UHFFFAOYSA-N 1 0 481.666 4.025 50 0 JIAARO C[C@@H]1CCC[N@H+](CCCNC(=O)CCCn2c(=O)c3cccn3c3ccc(Br)cc32)C1 ZINC000033332057 569624673 /nfs/dbraw/zinc/62/46/73/569624673.db2.gz ZSNXMBVXUDOFES-GOSISDBHSA-N 1 0 487.442 4.035 50 0 JIAARO CC[C@H](C(=O)NCC1CC[NH+](Cc2ccccc2F)CC1)n1c2ccccc2c2cnn(C)c(=O)c21 ZINC000064839525 569637267 /nfs/dbraw/zinc/63/72/67/569637267.db2.gz HBTOGWLRIKWIDA-XMMPIXPASA-N 1 0 489.595 4.007 50 0 JIAARO COc1cccc(C[N@@H+]2CCCN(c3ccc(NC(=O)c4ccc(F)cc4F)cn3)CC2)c1 ZINC000034681913 569643541 /nfs/dbraw/zinc/64/35/41/569643541.db2.gz DMCSDPNIXSAJBS-UHFFFAOYSA-N 1 0 452.505 4.333 50 0 JIAARO CC[C@H](Oc1ccc2c(c1)[C@@H](c1ccc(C)cc1)N(C(=O)C1CC1)CC2)C(=O)NCC[NH+]1CCCC1 ZINC000034686390 569645333 /nfs/dbraw/zinc/64/53/33/569645333.db2.gz ZZCOEWVEUKAGDD-WUFINQPMSA-N 1 0 489.660 4.249 50 0 JIAARO COc1cccc(N2CC[NH+](C[C@@H]3CN(C(=O)C(C)(C)C)C[C@H]3c3cccc(F)c3)CC2)c1 ZINC000034698450 569647829 /nfs/dbraw/zinc/64/78/29/569647829.db2.gz ZMVKVXQDYBYHMZ-BWKNWUBXSA-N 1 0 453.602 4.245 50 0 JIAARO COc1cccc(C[N@@H+]2CCN(c3nc4ccccc4c4nnc(-c5ccco5)n43)C[C@H]2C)c1 ZINC000034707998 569650035 /nfs/dbraw/zinc/65/00/35/569650035.db2.gz CQLLLYDRKTWAQQ-GOSISDBHSA-N 1 0 454.534 4.257 50 0 JIAARO CCCCNC(=O)N(Cc1c(C)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1)CC(C)C ZINC000034829558 569663242 /nfs/dbraw/zinc/66/32/42/569663242.db2.gz FWPBZJXDNKUCGF-UHFFFAOYSA-N 1 0 454.663 4.290 50 0 JIAARO O=C(CC[N@@H+]1CCc2sccc2[C@H]1c1ccccc1)N1CCN(C(=O)Cc2ccc(F)cc2)CC1 ZINC000034830024 569663545 /nfs/dbraw/zinc/66/35/45/569663545.db2.gz WWNBCEXOEYNAKC-MUUNZHRXSA-N 1 0 491.632 4.138 50 0 JIAARO C[C@@H]1CN(C(=O)CC[N@@H+]2CCc3sccc3[C@@H]2c2ccccc2)CCN1C(=O)c1ccco1 ZINC000034830094 569663645 /nfs/dbraw/zinc/66/36/45/569663645.db2.gz NUYDYOAYFJRNKZ-CLOONOSVSA-N 1 0 463.603 4.052 50 0 JIAARO Cc1cccc(Cn2c(C[NH+]3CCC(C(=O)NCCCN4CCCC4=O)CC3)cc3ccccc32)c1 ZINC000065314990 569672618 /nfs/dbraw/zinc/67/26/18/569672618.db2.gz XWSZYQOSKAJLTF-UHFFFAOYSA-N 1 0 486.660 4.339 50 0 JIAARO O=C(NCCN1CCOCC1)C1CC[NH+](Cc2cc3ccccc3n2Cc2ccccc2Cl)CC1 ZINC000065314983 569672694 /nfs/dbraw/zinc/67/26/94/569672694.db2.gz ILNICGDFVJOQHT-UHFFFAOYSA-N 1 0 495.067 4.003 50 0 JIAARO CC[NH+]1CCN(c2ccc(Cl)cc2NC(=O)Cn2c(=O)sc(C)c2-c2ccc(F)cc2)CC1 ZINC000065575203 569676078 /nfs/dbraw/zinc/67/60/78/569676078.db2.gz JZWIYAUODTWGRE-UHFFFAOYSA-N 1 0 489.016 4.458 50 0 JIAARO Cc1ccc(-c2cc(N3CCC(C(=O)NC4CC[NH+](Cc5ccccc5)CC4)CC3)ncn2)cc1 ZINC000035401129 569690799 /nfs/dbraw/zinc/69/07/99/569690799.db2.gz KXDAEIBLRZPFAK-UHFFFAOYSA-N 1 0 469.633 4.449 50 0 JIAARO Cc1cc(C)c(C(=O)N2CCC[C@H](C(=O)NCC3CC[NH+](Cc4ccc(Cl)cc4)CC3)C2)[nH]1 ZINC000035422125 569692642 /nfs/dbraw/zinc/69/26/42/569692642.db2.gz XDCQRYHJAVPSJO-QFIPXVFZSA-N 1 0 471.045 4.166 50 0 JIAARO CC[NH+]1CCN(c2ncnc3sc(C(=O)NCCc4c[nH]c5ccc(Cl)cc45)c(C)c32)CC1 ZINC000035428628 569694718 /nfs/dbraw/zinc/69/47/18/569694718.db2.gz RGZCWEDMXMGVRD-UHFFFAOYSA-N 1 0 483.041 4.249 50 0 JIAARO O=C(CC1CCN(C(=O)c2ccc3oc(-c4ccccc4)nc3c2)CC1)NCC[NH+]1CCCCC1 ZINC000035454613 569697514 /nfs/dbraw/zinc/69/75/14/569697514.db2.gz QRQJNISQYSCIBD-UHFFFAOYSA-N 1 0 474.605 4.339 50 0 JIAARO CC1CCC(NC(=O)[C@]2(C)Cn3c4ccccc4nc3C(=O)N2CCC[NH+]2C[C@@H](C)C[C@H](C)C2)CC1 ZINC000035538526 569702301 /nfs/dbraw/zinc/70/23/01/569702301.db2.gz CUGWCVNIWMPABB-DLOLQDSJSA-N 1 0 493.696 4.314 50 0 JIAARO C[C@@H](C(=O)NCC[C@H](C)[NH+]1CCCC1)C1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1 ZINC000035562095 569704691 /nfs/dbraw/zinc/70/46/91/569704691.db2.gz HUVRJVGMVMWMIL-ZWKOTPCHSA-N 1 0 459.034 4.300 50 0 JIAARO CC[NH+](CC)CC(=O)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccc(OC)cc1OC ZINC000079112551 569706987 /nfs/dbraw/zinc/70/69/87/569706987.db2.gz LHAGLOVFEWBLOU-OAQYLSRUSA-N 1 0 474.399 4.486 50 0 JIAARO O=C1C[C@H](N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1cccc(Cl)c1 ZINC000096562013 569741129 /nfs/dbraw/zinc/74/11/29/569741129.db2.gz STRJQOXQCHMZJQ-DEOSSOPVSA-N 1 0 459.977 4.379 50 0 JIAARO CCOc1ccc([C@H]2CC(c3ccccc3Cl)=NN2C(=O)CN2CC[NH+](CC)CC2)cc1 ZINC000036344003 569766746 /nfs/dbraw/zinc/76/67/46/569766746.db2.gz QRAPNTUNWKBGCU-XMMPIXPASA-N 1 0 455.002 4.054 50 0 JIAARO COc1ccc(C2=NN(C(=O)C[N@@H+]3CCCC[C@H]3C)[C@H](c3ccccc3OC)C2)cc1OC ZINC000036345303 569767866 /nfs/dbraw/zinc/76/78/66/569767866.db2.gz PSYVTTRWVBQWEP-GCJKJVERSA-N 1 0 451.567 4.265 50 0 JIAARO O=c1occ(C[NH+]2CCN(c3ccccc3)CC2)c([O-])c1C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000101373659 569795116 /nfs/dbraw/zinc/79/51/16/569795116.db2.gz NGTFGSHEKFBEEL-UHFFFAOYSA-N 1 0 473.617 4.122 50 0 JIAARO CCC1=C(C(=O)OC)[C@@H](c2cc(C)ccc2C)N2C(CC(=O)N(C)C3CC[NH+](C)CC3)=CSC2=N1 ZINC000102936532 569829200 /nfs/dbraw/zinc/82/92/00/569829200.db2.gz VVTLXEOORYJDHD-RUZDIDTESA-N 1 0 496.677 4.384 50 0 JIAARO CCC1=C(C(=O)OC)[C@H](c2cc(C)ccc2C)N2C(CC(=O)N(C)C3CC[NH+](C)CC3)=CSC2=N1 ZINC000102936528 569829219 /nfs/dbraw/zinc/82/92/19/569829219.db2.gz VVTLXEOORYJDHD-VWLOTQADSA-N 1 0 496.677 4.384 50 0 JIAARO CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC[NH+]3CCCC3)N2[C@H]1c1ccc(C)cc1C ZINC000102941150 569829598 /nfs/dbraw/zinc/82/95/98/569829598.db2.gz AXHQIGNIRBDHLN-DEOSSOPVSA-N 1 0 482.650 4.044 50 0 JIAARO COc1ccc(Oc2c(CN(C[C@H](C)O)C[C@H]3CCCO3)c(C)nn2-c2ccccc2)cc1 ZINC000105002073 569848988 /nfs/dbraw/zinc/84/89/88/569848988.db2.gz GWIQHDFUMKBTKI-YADARESESA-N 1 0 451.567 4.343 50 0 JIAARO CC[C@H](C)[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F)C[C@@H](O)CN1CCOCC1 ZINC000169679009 569869388 /nfs/dbraw/zinc/86/93/88/569869388.db2.gz TUKSJYNWNQFHFY-URXFXBBRSA-N 1 0 496.627 4.406 50 0 JIAARO CC[C@@H](C)[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F)C[C@@H](O)CN1CCOCC1 ZINC000169679007 569869450 /nfs/dbraw/zinc/86/94/50/569869450.db2.gz TUKSJYNWNQFHFY-QPPBQGQZSA-N 1 0 496.627 4.406 50 0 JIAARO COc1ccc(CCNC(=O)[C@@H]2Cc3ccccc3N3CC[N@H+](Cc4ccc(F)cc4)C[C@@H]23)cc1 ZINC000169681765 569870815 /nfs/dbraw/zinc/87/08/15/569870815.db2.gz UIZAPOUNWAUTMS-IAPPQJPRSA-N 1 0 473.592 4.056 50 0 JIAARO Cc1cc(Br)c(S(=O)(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)cc1Br ZINC000225484406 569999069 /nfs/dbraw/zinc/99/90/69/569999069.db2.gz HVXFQUPCNNRCLP-UHFFFAOYSA-N 1 0 468.255 4.108 50 0 JIAARO COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(F)cc3)C[C@H]1[C@@H](C(=O)NCCc1cccs1)C2 ZINC000230138129 570045824 /nfs/dbraw/zinc/04/58/24/570045824.db2.gz UBYONQYODIYKGW-AHWVRZQESA-N 1 0 479.621 4.118 50 0 JIAARO O=C(c1nn2c(c1Br)N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F)N1CC[N@@H+]2CCC[C@H]2C1 ZINC000245241192 570058385 /nfs/dbraw/zinc/05/83/85/570058385.db2.gz YSDCQNVXTAGNPT-HRCADAONSA-N 1 0 498.347 4.226 50 0 JIAARO CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1)C[C@H]1CCCO1 ZINC000245280389 570061902 /nfs/dbraw/zinc/06/19/02/570061902.db2.gz OTYXDKPKHYRVPC-WIOPSUGQSA-N 1 0 495.620 4.266 50 0 JIAARO COc1ccc(NC(=O)CN2CC[C@]3(O)CCCC[C@H]3[C@H]2c2cc(OC)ccc2OC)cc1 ZINC000245312917 570063943 /nfs/dbraw/zinc/06/39/43/570063943.db2.gz YTHDCUCOECLFQM-HDYLNDSGSA-N 1 0 454.567 4.019 50 0 JIAARO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)[C@H](C1CCCC1)N1CCN(C(=O)c2ccccc2Cl)CC1 ZINC000245328720 570066014 /nfs/dbraw/zinc/06/60/14/570066014.db2.gz OVAKCEBGXRURCR-BWKNWUBXSA-N 1 0 489.104 4.037 50 0 JIAARO COc1ccc2cc(C(=O)N3CCC([C@@H](C)C(=O)NCCC[N@@H+]4CCCC[C@H]4C)CC3)[nH]c2c1 ZINC000245343358 570067220 /nfs/dbraw/zinc/06/72/20/570067220.db2.gz MTMURUGASJLJGV-WOJBJXKFSA-N 1 0 468.642 4.046 50 0 JIAARO COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3[C@H]3c4ccccc4C=CN23)cc1OC ZINC000247919279 570071176 /nfs/dbraw/zinc/07/11/76/570071176.db2.gz NUPSAUAXFWWNEM-CWTOASCOSA-N 1 0 494.547 4.098 50 0 JIAARO CCCc1ccc(N2CCN(C(=O)[C@H]3CCC[N@H+](Cc4nc5ccccc5n4C)C3)CC2)cc1 ZINC000248093092 570073928 /nfs/dbraw/zinc/07/39/28/570073928.db2.gz WLCJGSLJAITWHK-QHCPKHFHSA-N 1 0 459.638 4.087 50 0 JIAARO Cc1ccc(Cl)cc1N1CC[NH+](C[C@@H]2C(=O)O[C@@H]3CC4=CCC[C@@H](C)[C@@]4(C)[C@@H](O)[C@H]23)CC1 ZINC000252693090 570094432 /nfs/dbraw/zinc/09/44/32/570094432.db2.gz AQMMEIYJVYEMNA-POGPOUSASA-N 1 0 459.030 4.055 50 0 JIAARO CC(=O)O[C@@H]1CC[C@@]2(C)[C@H]3C[C@@H]4[C@@H](CC[C@@H]5[C@H]4C[N@H+]4C[C@H](C)CC[C@H]4[C@@]5(C)O)[C@H]3CC(=O)[C@H]2C1 ZINC000253388621 570095503 /nfs/dbraw/zinc/09/55/03/570095503.db2.gz LCJGVSFMDQXVDC-HYDPVBSBSA-N 1 0 471.682 4.457 50 0 JIAARO Cc1cccc(Cn2nc(C[NH2+]CCSc3nnnn3-c3ccccc3)c(-c3ccccc3)n2)c1 ZINC000261492616 570170106 /nfs/dbraw/zinc/17/01/06/570170106.db2.gz TWCBMLJSDMBZSO-UHFFFAOYSA-N 1 0 482.617 4.159 50 0 JIAARO COc1cccc(-n2c(SC)nnc2C2CC[NH+](Cc3cc4c(c(OC)c3)OCO4)CC2)c1 ZINC000299759592 570174514 /nfs/dbraw/zinc/17/45/14/570174514.db2.gz NJWMHOXNXMRPQF-UHFFFAOYSA-N 1 0 468.579 4.115 50 0 JIAARO CCOC(=O)c1c2cc(OC(C)=O)c(Br)cc2n(C)c1C[N@@H+]1CCCC[C@H]1C ZINC000001445828 194122591 /nfs/dbraw/zinc/12/25/91/194122591.db2.gz FDTBBRMHFHHBMK-CYBMUJFWSA-N 1 0 451.361 4.417 50 0 JIAARO C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000003217440 194241295 /nfs/dbraw/zinc/24/12/95/194241295.db2.gz GNBPJUMNYBCRDY-NRFANRHFSA-N 1 0 489.641 4.221 50 0 JIAARO CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@@H](C)[C@@H](c2cccs2)[NH+]2CCCC2)c1 ZINC000003257954 194254156 /nfs/dbraw/zinc/25/41/56/194254156.db2.gz PHFJYWOZRXOMNY-KKSFZXQISA-N 1 0 484.087 4.387 50 0 JIAARO CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NC[C@H](c2ccccc2)[NH+](C)C)c1 ZINC000003341550 194290751 /nfs/dbraw/zinc/29/07/51/194290751.db2.gz BAMHRHHJUIHVEL-HSZRJFAPSA-N 1 0 472.010 4.198 50 0 JIAARO CCC[NH+](CCC)CCCNC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1cccs1 ZINC000004760319 194395849 /nfs/dbraw/zinc/39/58/49/194395849.db2.gz LBZNISJHOUHTHI-DNQXCXABSA-N 1 0 487.666 4.304 50 0 JIAARO Cn1ccnc1[C@H](NC(=O)c1cc(Br)ccc1I)c1ccccc1 ZINC000012601968 195047400 /nfs/dbraw/zinc/04/74/00/195047400.db2.gz KVNLHRNHVRTENQ-MRXNPFEDSA-N 1 0 496.146 4.307 50 0 JIAARO CO[C@]1(C)CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCC(Cc5ccccc5)CC4)[C@H]3C[C@]21O ZINC000012661936 195081367 /nfs/dbraw/zinc/08/13/67/195081367.db2.gz RANIWTSWBUYXQL-LCQPBEMHSA-N 1 0 455.639 4.219 50 0 biogenic JIAARO COc1cccc([C@H](CNC(=O)c2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)[NH+]2CCCC2)c1 ZINC000012731250 195098626 /nfs/dbraw/zinc/09/86/26/195098626.db2.gz WJKBCXLUYJOIDG-SANMLTNESA-N 1 0 493.629 4.371 50 0 JIAARO CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC[C@H](c3cccc(F)c3)[NH+](C)C)c2)cc1 ZINC000012768945 195116195 /nfs/dbraw/zinc/11/61/95/195116195.db2.gz VRWWXKZVKDXQLE-XMMPIXPASA-N 1 0 485.581 4.058 50 0 JIAARO COc1ccccc1[C@@H](CNC(=O)Cn1cnc2scc(-c3cccs3)c2c1=O)[NH+]1CCCC1 ZINC000012773424 195119155 /nfs/dbraw/zinc/11/91/55/195119155.db2.gz MBGQDAYHYVWINC-LJQANCHMSA-N 1 0 494.642 4.148 50 0 JIAARO O=C(NC[C@@H](c1cccs1)[NH+]1CCCC1)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 ZINC000012790569 195131407 /nfs/dbraw/zinc/13/14/07/195131407.db2.gz HRGIIRMULARFSP-NRFANRHFSA-N 1 0 455.605 4.116 50 0 JIAARO CC[NH+](CC)[C@@H](CNC(=O)Cn1c2cc(-c3ccccc3)nn2c(=O)cc1C)c1ccccc1Cl ZINC000012789865 195130893 /nfs/dbraw/zinc/13/08/93/195130893.db2.gz MKSNVHJZADGQCR-DEOSSOPVSA-N 1 0 492.023 4.324 50 0 JIAARO CCn1c(CN2CC[NH+](Cc3ccccc3)CC2)nc2cc(NC(=O)COc3ccccc3)ccc21 ZINC000020678167 195203028 /nfs/dbraw/zinc/20/30/28/195203028.db2.gz XVGBGNZEVHOJGT-UHFFFAOYSA-N 1 0 483.616 4.392 50 0 JIAARO Cc1cc(OCC(=O)Nc2ccc3c(c2)nc(CN2CC[NH+](C)CC2)n3C(C)C)ccc1Cl ZINC000020677949 195203055 /nfs/dbraw/zinc/20/30/55/195203055.db2.gz JPNITFSNSOIFNE-UHFFFAOYSA-N 1 0 470.017 4.344 50 0 JIAARO CCC[NH+]1CCN(c2ncnc3sc(C(=O)Nc4cc(Cl)c(OC)cc4OC)c(C)c32)CC1 ZINC000020762682 195218744 /nfs/dbraw/zinc/21/87/44/195218744.db2.gz YFRZHHYTUFDGFJ-UHFFFAOYSA-N 1 0 490.029 4.455 50 0 JIAARO CC[N@@H+]1CCC[C@H]1CNC(=O)c1ccc(NC(=O)N2CCSc3nc(C)cc(C)c32)cc1 ZINC000020939446 195254636 /nfs/dbraw/zinc/25/46/36/195254636.db2.gz CQTLAUQZMGHYMN-FQEVSTJZSA-N 1 0 453.612 4.057 50 0 JIAARO CC[NH+](CC)CCCNC(=O)C1CCN(c2nc3ccccc3n2Cc2ccccc2C)CC1 ZINC000021160118 195287108 /nfs/dbraw/zinc/28/71/08/195287108.db2.gz OLKPVDUGWANAKO-UHFFFAOYSA-N 1 0 461.654 4.458 50 0 JIAARO Cc1oc(-c2ccc(C(=O)NCC[NH+]3CCCCC3)cc2)nc1C[S@](=O)c1ccc(C)cc1 ZINC000021161804 195287567 /nfs/dbraw/zinc/28/75/67/195287567.db2.gz SYQJZPHJZSMVMU-MGBGTMOVSA-N 1 0 465.619 4.482 50 0 JIAARO C[C@@H]1C[C@H](C)C[N@@H+](CCCNC(=O)c2cc3c(s2)-c2ccc(Cl)cc2S(=O)(=O)C3)C1 ZINC000021166681 195288853 /nfs/dbraw/zinc/28/88/53/195288853.db2.gz HHEKFEMUMSSHGT-GASCZTMLSA-N 1 0 467.056 4.454 50 0 JIAARO CC[C@@H](C[N@H+](C)Cc1ccccc1)NC(=O)c1ccc(Cn2c(=O)c3cccn3c3cccnc32)cc1 ZINC000021527896 195306172 /nfs/dbraw/zinc/30/61/72/195306172.db2.gz KBVNJAZTLQORHQ-VWLOTQADSA-N 1 0 493.611 4.338 50 0 JIAARO C[N@H+](CCCNC(=O)c1ccc(Cn2c(=O)c3cccn3c3cccnc32)cc1)C1CCCCC1 ZINC000021527875 195306208 /nfs/dbraw/zinc/30/62/08/195306208.db2.gz SDBIPMMCJSYEDW-UHFFFAOYSA-N 1 0 471.605 4.082 50 0 JIAARO CCC[NH+]1CCN(c2nnc(-n3cccc3C(=O)Nc3cccc(C(F)(F)F)c3)s2)CC1 ZINC000021535366 195311236 /nfs/dbraw/zinc/31/12/36/195311236.db2.gz ZZZDOZTTZOXLHV-UHFFFAOYSA-N 1 0 464.517 4.132 50 0 JIAARO Cc1nc2ccn(Cc3ccccc3)c(=O)c2cc1C(=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000021917258 195332427 /nfs/dbraw/zinc/33/24/27/195332427.db2.gz IVCSNYAJJPJMJU-UHFFFAOYSA-N 1 0 466.585 4.148 50 0 JIAARO CC[NH+](CC)[C@@H](CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)c1ccco1 ZINC000058082734 195364478 /nfs/dbraw/zinc/36/44/78/195364478.db2.gz CFPSLOAUZKVCKI-FQEVSTJZSA-N 1 0 482.046 4.311 50 0 JIAARO Cc1cc(-c2cc(S(=O)(=O)NCC3CC[NH+](Cc4ccccc4F)CC3)c(C)s2)n[nH]1 ZINC000096341467 130073598 /nfs/dbraw/zinc/07/35/98/130073598.db2.gz CQCLMZRQDWNAJI-UHFFFAOYSA-N 1 0 462.616 4.085 50 0 JIAARO Cc1ccc(S(=O)(=O)N2c3ccccc3[C@H](N3CC[NH+](C)CC3)/C2=C\COc2ccccc2)cc1 ZINC000102810322 130314369 /nfs/dbraw/zinc/31/43/69/130314369.db2.gz XSTOZHPYWKLDNT-MSHBYRINSA-N 1 0 489.641 4.455 50 0 JIAARO C/C(=C\c1ccccc1)CNc1cc(C(=O)N2CCC[N@@H+](C)CC2)cc(S(=O)(=O)NC(C)(C)C)c1 ZINC000014745803 518447558 /nfs/dbraw/zinc/44/75/58/518447558.db2.gz FSEJTQIJTQEGBO-LTGZKZEYSA-N 1 0 498.693 4.057 50 0 JIAARO CC(C)Cc1ccc(S(=O)(=O)Nc2cc(C(=O)N3CCCCCC3)ccc2N2CC[NH2+]CC2)cc1 ZINC000033033428 519442818 /nfs/dbraw/zinc/44/28/18/519442818.db2.gz LCTCTMWBLIJGIV-UHFFFAOYSA-N 1 0 498.693 4.112 50 0 JIAARO CC(C)CN(CC(C)C)C(=O)c1cc(NC(=O)c2ccccc2Cl)cnc1N1CC[NH2+]CC1 ZINC000035514062 519713205 /nfs/dbraw/zinc/71/32/05/519713205.db2.gz QGCUXNDPCUGISC-UHFFFAOYSA-N 1 0 472.033 4.151 50 0 JIAARO CC(C)C[NH+](CCNC(=O)Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O)CC(C)C ZINC000008933112 519717114 /nfs/dbraw/zinc/71/71/14/519717114.db2.gz SPCKHCIKVYAOLY-UHFFFAOYSA-N 1 0 487.648 4.130 50 0 JIAARO CC(C)c1cc(C(=O)N2CCc3c(cc(-c4cccc(F)c4)c(=O)n3CC[NH+]3CCCCC3)C2)[nH]n1 ZINC000014741832 519831903 /nfs/dbraw/zinc/83/19/03/519831903.db2.gz HCMANCQWTIMETA-UHFFFAOYSA-N 1 0 491.611 4.185 50 0 JIAARO CCC[NH+]1CCN(c2ncnc3sc(C(=O)N[C@@H](C)CCc4ccccc4)c(C)c32)CC1 ZINC000033048408 519860396 /nfs/dbraw/zinc/86/03/96/519860396.db2.gz KPJKYPPNTPYJLO-SFHVURJKSA-N 1 0 451.640 4.283 50 0 JIAARO CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1)C[C@@H]1CCCO1 ZINC000036305610 520090827 /nfs/dbraw/zinc/09/08/27/520090827.db2.gz OTYXDKPKHYRVPC-DHLKQENFSA-N 1 0 495.620 4.266 50 0 JIAARO CCN(CC)C(=O)[C@H]1CCC[N@H+](Cc2ccc3c(c2)CN(Cc2cc(OC)cc(OC)c2)CCO3)C1 ZINC000014972190 520540193 /nfs/dbraw/zinc/54/01/93/520540193.db2.gz PVMLHYFYFRESRY-DEOSSOPVSA-N 1 0 495.664 4.179 50 0 JIAARO CCOc1cc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)cc(Cl)c1OCc1ccccc1 ZINC000019922721 520717301 /nfs/dbraw/zinc/71/73/01/520717301.db2.gz QEKXMFFGXAXIOU-UHFFFAOYSA-N 1 0 475.010 4.297 50 0 JIAARO CCC[C@@]1(C2CC[NH+](Cc3cc4ccccc4s3)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O ZINC000014879023 520957390 /nfs/dbraw/zinc/95/73/90/520957390.db2.gz DUGKXMGDNBEHGY-NLFFAJNJSA-N 1 0 455.624 4.383 50 0 JIAARO CCC[C@H](O)C[N@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC ZINC000036305727 521180867 /nfs/dbraw/zinc/18/08/67/521180867.db2.gz FEZNWADZKRILQJ-NRFANRHFSA-N 1 0 453.583 4.497 50 0 JIAARO CCOC(=O)c1c(C)oc2nc(C)nc(NCCC[NH+]3CCN(c4cc(C)ccc4C)CC3)c21 ZINC000008596992 521401355 /nfs/dbraw/zinc/40/13/55/521401355.db2.gz JERVQUOYSPTEMY-UHFFFAOYSA-N 1 0 465.598 4.257 50 0 JIAARO CCOC(=O)c1ccc(N2CC[NH+](Cc3ccccc3)CC2)c(NC(=O)c2cccc(OC)c2)c1 ZINC000016687788 521487528 /nfs/dbraw/zinc/48/75/28/521487528.db2.gz BGBFRXHHFYVBOU-UHFFFAOYSA-N 1 0 473.573 4.446 50 0 JIAARO CCN1C(=O)N(Cc2ccccn2)C(=O)C12CC[NH+]([C@H](C)Cc1cccc(C(F)(F)F)c1)CC2 ZINC000014732660 521527063 /nfs/dbraw/zinc/52/70/63/521527063.db2.gz OVFCICFHOQONRT-GOSISDBHSA-N 1 0 474.527 4.350 50 0 JIAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)cc1)C[C@@H](O)COC(C)C ZINC000036309282 521534529 /nfs/dbraw/zinc/53/45/29/521534529.db2.gz KQUFLCPGNJAUER-OFNKIYASSA-N 1 0 495.085 4.404 50 0 JIAARO CCN1CCN(C(=O)c2ccc(N3CCC([NH+]4CCC5(C=Cc6ccccc65)CC4)CC3)cc2)CC1 ZINC000014998051 521670420 /nfs/dbraw/zinc/67/04/20/521670420.db2.gz ZAADWBIOIDWDHB-UHFFFAOYSA-N 1 0 484.688 4.494 50 0 JIAARO CC[NH+]1CCN(c2ncnc3sc(C(=O)Nc4cccc(Br)c4)c(C)c32)CC1 ZINC000033048451 521701457 /nfs/dbraw/zinc/70/14/57/521701457.db2.gz AAIWWLBIBPUPAD-UHFFFAOYSA-N 1 0 460.401 4.156 50 0 JIAARO COC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1)CC1CC1 ZINC000036305673 522400780 /nfs/dbraw/zinc/40/07/80/522400780.db2.gz WBHUOQROUIGXBT-NRFANRHFSA-N 1 0 451.567 4.107 50 0 JIAARO COc1cc(OC)c(NC(=O)C2=C(C)C(=O)OC23CC[NH+](Cc2ccccc2)CC3)cc1Cl ZINC000021868371 522799274 /nfs/dbraw/zinc/79/92/74/522799274.db2.gz KOWUDXOSWKUSSG-UHFFFAOYSA-N 1 0 470.953 4.204 50 0 biogenic JIAARO C[N@H+](CCNC(=O)CC1CCN(C(=O)c2ccc3oc(C4CC4)nc3c2)CC1)Cc1ccccc1 ZINC000065005899 522842281 /nfs/dbraw/zinc/84/22/81/522842281.db2.gz OECNSVAKKPXABI-UHFFFAOYSA-N 1 0 474.605 4.196 50 0 JIAARO COCCCNC(=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)C[N@H+](Cc2ccc(O)cc2)C1 ZINC000014746009 523354301 /nfs/dbraw/zinc/35/43/01/523354301.db2.gz NEEQCHMNWLWDJU-VQTJNVASSA-N 1 0 480.527 4.081 50 0 JIAARO Cn1cc(C[N@H+](C)Cc2ccc(OC3CCN(C(=O)c4cc(-c5ccccc5)no4)CC3)cc2)cn1 ZINC000014889083 523515233 /nfs/dbraw/zinc/51/52/33/523515233.db2.gz OQXXPXFKODQRMH-UHFFFAOYSA-N 1 0 485.588 4.391 50 0 JIAARO CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H]([N@H+](C)Cc1nc(-c3ccccc3)cs1)C2 ZINC000014745412 523612056 /nfs/dbraw/zinc/61/20/56/523612056.db2.gz RKZXOMPDAVJABS-LJQANCHMSA-N 1 0 481.691 4.205 50 0 JIAARO CN1C(=O)N(CCCc2ccncc2)C(=O)C12CC[NH+](Cc1ccc(-c3ccco3)cc1)CC2 ZINC000014749163 523715800 /nfs/dbraw/zinc/71/58/00/523715800.db2.gz BVRMMIMKGZZYEV-UHFFFAOYSA-N 1 0 458.562 4.203 50 0 JIAARO CC[C@@]1(C2CC[NH+](Cc3ccc(C)cc3C)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000012244650 523734679 /nfs/dbraw/zinc/73/46/79/523734679.db2.gz OYCHLSGTSRSDLS-MHZLTWQESA-N 1 0 463.578 4.145 50 0 JIAARO CCc1cc2c(ncnc2N2CCC[C@H](C(=O)NCCC[N@@H+]3CCc4ccccc4C3)C2)s1 ZINC000033078378 523849862 /nfs/dbraw/zinc/84/98/62/523849862.db2.gz RBTFTSAHYULLGW-NRFANRHFSA-N 1 0 463.651 4.035 50 0 JIAARO CC[C@H](C)NC(=O)c1cc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)ccc1N1CC[NH2+]CC1 ZINC000033121058 523996924 /nfs/dbraw/zinc/99/69/24/523996924.db2.gz NUAVOVMUJZIRNU-FQEVSTJZSA-N 1 0 498.693 4.473 50 0 JIAARO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc(NC(=O)c2nnc(COc3ccccc3)s2)cc1 ZINC000033027993 524103999 /nfs/dbraw/zinc/10/39/99/524103999.db2.gz ZZYRKPSABBVZTO-LJQANCHMSA-N 1 0 493.633 4.364 50 0 JIAARO C[C@@H]1CCCC[C@H]1NC(=O)[C@@]1(C)Cn2c3ccoc3cc2C(=O)N1CC[N@H+](C)C1CCCCC1 ZINC000021811427 524171063 /nfs/dbraw/zinc/17/10/63/524171063.db2.gz RMRXTYKQFSVLDO-YOPMBXEFSA-N 1 0 468.642 4.408 50 0 JIAARO C[C@H](CCNC(=O)CCc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCO2)[NH+]1CCCC1 ZINC000033255204 524181624 /nfs/dbraw/zinc/18/16/24/524181624.db2.gz HMXLDVBLXSWSMV-HXUWFJFHSA-N 1 0 460.578 4.191 50 0 JIAARO COc1ccccc1CC[NH2+][C@@H]1CCc2c(sc3ncn(Cc4cccc(F)c4)c(=O)c23)C1 ZINC000014990577 524421980 /nfs/dbraw/zinc/42/19/80/524421980.db2.gz DBJPECHZLJDJKG-HXUWFJFHSA-N 1 0 463.578 4.344 50 0 JIAARO C[C@@H](CCNC(=O)CCc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCO2)[NH+]1CCCC1 ZINC000033255203 524488562 /nfs/dbraw/zinc/48/85/62/524488562.db2.gz HMXLDVBLXSWSMV-FQEVSTJZSA-N 1 0 460.578 4.191 50 0 JIAARO Cc1cc(C)n(CCCn2cnc3sc4c(c3c2=O)CC[C@H]([NH2+]Cc2cccc(F)c2F)C4)n1 ZINC000014987481 524526510 /nfs/dbraw/zinc/52/65/10/524526510.db2.gz UKYZITVMGAHZQT-SFHVURJKSA-N 1 0 483.588 4.287 50 0 JIAARO Cc1cc(C)n(CCCn2cnc3sc4c(c3c2=O)CC[C@H]([NH2+]Cc2cccc(F)c2)C4)n1 ZINC000020450066 524527176 /nfs/dbraw/zinc/52/71/76/524527176.db2.gz KQCRALGMUDWOAI-FQEVSTJZSA-N 1 0 465.598 4.148 50 0 JIAARO Cc1cc(C)n2nc(C(=O)NC[C@@H](C)Oc3cccc(C[N@H+](C)Cc4cccs4)c3)cc2n1 ZINC000014976073 524565400 /nfs/dbraw/zinc/56/54/00/524565400.db2.gz MLGRYYXPQZOVPR-LJQANCHMSA-N 1 0 463.607 4.237 50 0 JIAARO COc1ccc(NC(=O)[C@@H]2C[C@H](CC(C)C)[NH2+][C@@]23C(=O)Nc2ccc(Br)cc23)cc1 ZINC000015972661 524599955 /nfs/dbraw/zinc/59/99/55/524599955.db2.gz CYFYLSKKHIEEQC-BTCOZLQPSA-N 1 0 472.383 4.268 50 0 JIAARO COc1ccccc1[C@@H](CNC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)[NH+]1CCCC1 ZINC000015690976 524732453 /nfs/dbraw/zinc/73/24/53/524732453.db2.gz OQHRGDPVTLYKGH-XMMPIXPASA-N 1 0 497.592 4.202 50 0 JIAARO Cc1cccc(OC[C@@H]2c3ccsc3CCN2C(=O)C[N@H+](C[C@H](O)COC(C)C)CC2CC2)c1 ZINC000036309509 524757914 /nfs/dbraw/zinc/75/79/14/524757914.db2.gz SHFWKKWZFIASQA-WIOPSUGQSA-N 1 0 486.678 4.059 50 0 JIAARO Cc1ccc(Cn2cnc3sc4c(c3c2=O)CC[C@H]([N@H+](CCO)Cc2ccccc2)C4)cc1 ZINC000020138018 524775209 /nfs/dbraw/zinc/77/52/09/524775209.db2.gz WIYFNPMMGVANAA-QFIPXVFZSA-N 1 0 459.615 4.167 50 0 JIAARO Cc1ccccc1N1C(=O)c2ccc(C(=O)N3CCC[N@H+](Cc4ccccc4)CC3)cc2C1=O ZINC000043809568 525220489 /nfs/dbraw/zinc/22/04/89/525220489.db2.gz XBYIOWZSURIWMD-UHFFFAOYSA-N 1 0 453.542 4.144 50 0 JIAARO Cc1c(C(=O)Nc2ccc(N3CCC(C)CC3)cc2)sc2ncnc(N3CC[NH+](C)CC3)c12 ZINC000033048323 525658408 /nfs/dbraw/zinc/65/84/08/525658408.db2.gz RNHORMAYPNEVQF-UHFFFAOYSA-N 1 0 464.639 4.240 50 0 JIAARO Cc1ccc(-c2ccc(N3CCC(C(=O)NC4CC[NH+](Cc5ccccc5)CC4)CC3)nn2)cc1 ZINC000035398508 525752712 /nfs/dbraw/zinc/75/27/12/525752712.db2.gz ZXLCZZXPVHSHPL-UHFFFAOYSA-N 1 0 469.633 4.449 50 0 JIAARO COc1cccc(CCn2cnc3sc4c(c3c2=O)CC[C@@H]([NH2+]Cc2ccccc2F)C4)c1 ZINC000014979589 525904434 /nfs/dbraw/zinc/90/44/34/525904434.db2.gz VKFWSISFSKFFTF-LJQANCHMSA-N 1 0 463.578 4.496 50 0 JIAARO Cc1ccc(-n2cc3c(c(C(=O)N4CC[NH+](C5CCCCC5)CC4)c2=O)CC(C)(C)CC3=O)cc1 ZINC000065000417 525910717 /nfs/dbraw/zinc/91/07/17/525910717.db2.gz VMFQOEVMJXJXQM-UHFFFAOYSA-N 1 0 475.633 4.392 50 0 JIAARO COc1cccc(C[NH+]2CCC3(CC2)C(=O)N(Cc2ccccn2)C(=O)N3CCc2ccccc2)c1 ZINC000014751706 525935409 /nfs/dbraw/zinc/93/54/09/525935409.db2.gz YTXVDJIEZRIMQT-UHFFFAOYSA-N 1 0 484.600 4.132 50 0 JIAARO COc1cccc(CNC(=O)C2CC[NH+](Cc3cnn(-c4ccccc4)c3-n3cccc3)CC2)c1 ZINC000004143012 525962891 /nfs/dbraw/zinc/96/28/91/525962891.db2.gz IZQXXQUGYOHPJN-UHFFFAOYSA-N 1 0 469.589 4.200 50 0 JIAARO C[C@@H](c1nccs1)N1C(=O)c2cccc(N3CC[NH+](CCCc4ccccc4)CC3)c2C1=O ZINC000014996107 526181193 /nfs/dbraw/zinc/18/11/93/526181193.db2.gz MSFKGLIREBQZPC-IBGZPJMESA-N 1 0 460.603 4.255 50 0 JIAARO CSc1nc(C(=O)NCc2nc(-c3cccc(NC(=O)[C@@H]4CCC[N@H+](C)C4)c3)oc2C)cs1 ZINC000012245233 526210622 /nfs/dbraw/zinc/21/06/22/526210622.db2.gz XULXHPWACZFWBL-MRXNPFEDSA-N 1 0 485.635 4.039 50 0 JIAARO C[C@H]1CCCC[N@@H+]1CCNC(=O)c1ccc(OCc2nnc(C(=O)Nc3ccccc3F)s2)cc1 ZINC000033114333 526250298 /nfs/dbraw/zinc/25/02/98/526250298.db2.gz XAHUKHZIZCCUBX-KRWDZBQOSA-N 1 0 497.596 4.113 50 0 JIAARO O=C(NCC[NH+]1CCCC1)[C@@H]1C[C@@H](c2ccccc2)CN(C(=O)Nc2ccc(Cl)cc2)C1 ZINC000034710420 526303434 /nfs/dbraw/zinc/30/34/34/526303434.db2.gz GHUKQAMCZHWDGE-NHCUHLMSSA-N 1 0 455.002 4.190 50 0 JIAARO O=C(NCc1ccccc1-c1ccc(C[NH+]2CCCC2)cc1)c1ccc(=O)n(-c2ccccc2)n1 ZINC000024793168 526740440 /nfs/dbraw/zinc/74/04/40/526740440.db2.gz MFIFXTOVCLNLQH-UHFFFAOYSA-N 1 0 464.569 4.425 50 0 JIAARO Cc1occc1C(=O)N[C@H](C)c1nnc2n1CC[N@@H+](CC(c1ccccc1)c1ccccc1)CC2 ZINC000014991385 526813648 /nfs/dbraw/zinc/81/36/48/526813648.db2.gz YVXILCKYBCLCLJ-HXUWFJFHSA-N 1 0 469.589 4.361 50 0 JIAARO O=C(c1cccnc1)N1CCC[C@H](COc2ccc(C[NH+]3CCN(c4ccccc4)CC3)cc2)C1 ZINC000012246942 526818037 /nfs/dbraw/zinc/81/80/37/526818037.db2.gz SPKHLDUUJDTJHP-VWLOTQADSA-N 1 0 470.617 4.335 50 0 JIAARO O=C(c1ccncc1)N1CCN(CCOc2ccc(C[NH+]3CCC(Cc4ccccc4)CC3)cc2)CC1 ZINC000014977795 526851441 /nfs/dbraw/zinc/85/14/41/526851441.db2.gz RWPWLBOYVVPLLE-UHFFFAOYSA-N 1 0 498.671 4.373 50 0 JIAARO O=C1N[C@@](Cc2ccccc2)(C2CC[NH+](C[C@@H]3CC=CCC3)CC2)C(=O)N1CCc1ccccn1 ZINC000014881858 527083871 /nfs/dbraw/zinc/08/38/71/527083871.db2.gz WFUSKYYNMCRRBE-GIGWZHCTSA-N 1 0 472.633 4.226 50 0 JIAARO Cn1c2ccc([C@H](O)COc3ccc(C[NH2+]C45CC6CC(CC(C6)C4)C5)cc3)cc2n(C)c1=O ZINC000016363891 527106205 /nfs/dbraw/zinc/10/62/05/527106205.db2.gz OQKDRHZLAQFKGT-CEKVKBHZSA-N 1 0 461.606 4.048 50 0 JIAARO Cn1nc(C(=O)NCCCN2CC[NH+](C3CCCCC3)CC2)c2c1-c1cc(Cl)ccc1SC2 ZINC000035506710 527543433 /nfs/dbraw/zinc/54/34/33/527543433.db2.gz JFNCXOFZVHXJPE-UHFFFAOYSA-N 1 0 488.101 4.416 50 0 JIAARO O=C1[C@@H]2CCCCN2C(=O)N1CCCC[NH+]1CCN(c2ccccc2Oc2ccccc2)CC1 ZINC000002183391 554081309 /nfs/dbraw/zinc/08/13/09/554081309.db2.gz HMXULAHXYGAILL-DEOSSOPVSA-N 1 0 462.594 4.198 50 0 JIAARO Cc1cc(I)c2c(c1)C(=O)C(CN1CCCCC1)(C[NH+]1CCCCC1)CO2 ZINC000002300466 554139398 /nfs/dbraw/zinc/13/93/98/554139398.db2.gz QOMGYFVUSOOMAM-UHFFFAOYSA-N 1 0 482.406 4.133 50 0 JIAARO CSc1nc2c(sc3nc(CC(C)C)c4c(c32)CC(C)(C)OC4)c(N2CC[NH2+]CC2)n1 ZINC000002442716 554210717 /nfs/dbraw/zinc/21/07/17/554210717.db2.gz RMUAPQVEOJVMCC-UHFFFAOYSA-N 1 0 457.669 4.421 50 0 JIAARO CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CC[NH+](CC)CC)cc1OC ZINC000002449053 554216054 /nfs/dbraw/zinc/21/60/54/554216054.db2.gz KAPKAFXUUUKBNB-QHCPKHFHSA-N 1 0 450.535 4.087 50 0 JIAARO C[C@@H]1[NH2+][C@@]2(c3ccccc3N(C/C=C\c3ccccc3)C2=O)[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]21 ZINC000008856608 554752481 /nfs/dbraw/zinc/75/24/81/554752481.db2.gz CASZFFVHSFVPFL-UHHCGGQVSA-N 1 0 497.982 4.393 50 0 JIAARO Cc1nn(-c2ccccc2)c(-n2cccc2)c1C(=O)NCCC[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000008933611 554827757 /nfs/dbraw/zinc/82/77/57/554827757.db2.gz BEKXFLQEFDEQOZ-UHFFFAOYSA-N 1 0 486.595 4.053 50 0 JIAARO CC[N@H+](CCCNC(=O)c1ccc(C[S@](=O)c2ccc(OC)cc2)o1)Cc1ccccc1 ZINC000009115725 554902795 /nfs/dbraw/zinc/90/27/95/554902795.db2.gz YUMMOVIYYCPVGZ-JGCGQSQUSA-N 1 0 454.592 4.238 50 0 JIAARO CC[NH+]1CCN(c2ccc(Cl)cc2NC(=O)Cn2c3ccccc3nc2C(F)(F)F)CC1 ZINC000009253835 555029352 /nfs/dbraw/zinc/02/93/52/555029352.db2.gz LVFLFSNPOZWGRX-UHFFFAOYSA-N 1 0 465.907 4.489 50 0 JIAARO Cc1nn([C@@H](C)C(=O)NC2CC[NH+](Cc3ccccc3)CC2)c(=O)c2c3ccccc3sc21 ZINC000009288900 555062826 /nfs/dbraw/zinc/06/28/26/555062826.db2.gz JJFHQUVZGVNICY-SFHVURJKSA-N 1 0 460.603 4.261 50 0 JIAARO CC[C@H]1CN(C(=O)N2CCC(C(=O)NCCC[N@H+](C)Cc3ccccc3)CC2)c2cc(C)ccc2O1 ZINC000009406086 555165778 /nfs/dbraw/zinc/16/57/78/555165778.db2.gz ZPZCEKDZUUAFNY-VWLOTQADSA-N 1 0 492.664 4.443 50 0 JIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)C1CCN(c2nc3ccccc3n3cccc23)CC1 ZINC000009406276 555166596 /nfs/dbraw/zinc/16/65/96/555166596.db2.gz QEKUFDTVBZZPNU-UHFFFAOYSA-N 1 0 467.617 4.485 50 0 JIAARO CC[NH+](CC)CCCn1c2c(c(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)nc1=O)CCC2 ZINC000009746386 555478196 /nfs/dbraw/zinc/47/81/96/555478196.db2.gz IHUUTKURNYPXDU-UHFFFAOYSA-N 1 0 498.571 4.093 50 0 JIAARO O=C(NCc1ccccc1C[NH+]1CCCC1)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1 ZINC000009791016 555510156 /nfs/dbraw/zinc/51/01/56/555510156.db2.gz PFLBCOVYGUDMJH-UHFFFAOYSA-N 1 0 485.556 4.291 50 0 JIAARO COc1ccc(-c2cc3ccccc3n2C[C@@H](O)C[NH+]2CCN(Cc3ccccc3)CC2)cc1 ZINC000019879257 555525224 /nfs/dbraw/zinc/52/52/24/555525224.db2.gz DWZNXBNNLICOJR-SANMLTNESA-N 1 0 455.602 4.496 50 0 JIAARO CCOc1ccc(N2C(=O)C[C@H]([NH2+]C3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)C2=O)cc1 ZINC000019890238 555529899 /nfs/dbraw/zinc/52/98/99/555529899.db2.gz HHERKXNYLZPXNY-IBGZPJMESA-N 1 0 496.917 4.043 50 0 JIAARO CCOc1ccc(C[NH+]2CCC(C(=O)N3CCN(c4ccccc4OCC)CC3)CC2)cc1OC ZINC000009849492 555551451 /nfs/dbraw/zinc/55/14/51/555551451.db2.gz HUFLANWMQWZXTM-UHFFFAOYSA-N 1 0 481.637 4.053 50 0 JIAARO CC[NH+](CC)CCN(C(=O)COc1ccc(Cl)cc1)c1nc2cc3c(cc2s1)OCCO3 ZINC000010066927 555614009 /nfs/dbraw/zinc/61/40/09/555614009.db2.gz KTILIEIKNNOTTF-UHFFFAOYSA-N 1 0 475.998 4.475 50 0 JIAARO COCCN1C(=O)c2ccccc2[C@H](C(=O)NCCC[N@H+]2C[C@H](C)C[C@H](C)C2)[C@H]1c1ccc(F)cc1 ZINC000020108837 555644004 /nfs/dbraw/zinc/64/40/04/555644004.db2.gz KVAOPTHHEFJMMN-ITCWORFJSA-N 1 0 495.639 4.237 50 0 JIAARO CC[NH+]1CCN(c2cc(C)c3cc(NC(=O)CCC(=O)Nc4ccc(F)cc4)ccc3n2)CC1 ZINC000020136332 555660737 /nfs/dbraw/zinc/66/07/37/555660737.db2.gz GRZIXVRRNXXTHE-UHFFFAOYSA-N 1 0 463.557 4.182 50 0 JIAARO C[C@H](SCc1nc(=O)c2c(-c3ccccc3)csc2[nH]1)C(=O)NC1CC[NH+](C2CC2)CC1 ZINC000014236052 555739421 /nfs/dbraw/zinc/73/94/21/555739421.db2.gz MXLJEYGTCNWECC-HNNXBMFYSA-N 1 0 468.648 4.016 50 0 JIAARO COc1ccc(CC(=O)N[C@@H](C)[C@H](c2cccs2)[NH+]2CCN(c3ccccc3)CC2)cc1OC ZINC000020288479 555758006 /nfs/dbraw/zinc/75/80/06/555758006.db2.gz ICEMHPFMMJBIHD-CCLHPLFOSA-N 1 0 479.646 4.376 50 0 JIAARO CC[NH+]1CCN(c2ccc(NC(=O)CCn3c(=S)[nH]nc3-c3ccc(C)cc3)cc2C)CC1 ZINC000011324136 555772517 /nfs/dbraw/zinc/77/25/17/555772517.db2.gz ZNMYOGWANXORKV-UHFFFAOYSA-N 1 0 464.639 4.395 50 0 JIAARO CCc1ccc([C@@H](CNC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)[NH+](C)C)cc1 ZINC000011604053 555789512 /nfs/dbraw/zinc/78/95/12/555789512.db2.gz CBCHRBWNSJWUBB-HSZRJFAPSA-N 1 0 486.454 4.283 50 0 JIAARO CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CC[NH+](CC)CC)cc1OC ZINC000011614762 555791613 /nfs/dbraw/zinc/79/16/13/555791613.db2.gz DKPWMFMCIWFAOK-XMMPIXPASA-N 1 0 464.562 4.396 50 0 JIAARO COc1cccc(CN2C(=O)N[C@@](C)(C3CC[NH+](Cc4cc(C)cc(C)c4)CC3)C2=O)c1OC ZINC000011782346 555812728 /nfs/dbraw/zinc/81/27/28/555812728.db2.gz SDJZNIUZNMRIQH-MHZLTWQESA-N 1 0 465.594 4.043 50 0 JIAARO CN(Cc1ccco1)C(=O)c1nn(C)c2c1C[C@@H]([NH2+]CCc1nc(-c3ccccc3)cs1)CC2 ZINC000014533955 555822320 /nfs/dbraw/zinc/82/23/20/555822320.db2.gz VPZPJBSFCAAUHL-IBGZPJMESA-N 1 0 475.618 4.098 50 0 JIAARO CCC(=O)N[C@@H]1c2ccccc2C2(CC[NH+](Cc3ccc(OC)c(C)c3C)CC2)[C@H]1OCCOC ZINC000011788471 555822883 /nfs/dbraw/zinc/82/28/83/555822883.db2.gz UMVWMKOYQFAPMU-IZLXSDGUSA-N 1 0 480.649 4.458 50 0 JIAARO CC(C)CN1C(=O)N(C)C(=O)C12CC[NH+](Cc1cn(-c3ccccc3)nc1-c1ccccc1)CC2 ZINC000014535694 555824674 /nfs/dbraw/zinc/82/46/74/555824674.db2.gz ONQXANDXCXDBGS-UHFFFAOYSA-N 1 0 471.605 4.424 50 0 JIAARO CCn1nc(C)c(C[NH+]2CCC3(CC2)C(=O)N(Cc2cccc(OC)c2)C(=O)N3CCC(C)C)c1C ZINC000014536110 555825351 /nfs/dbraw/zinc/82/53/51/555825351.db2.gz RIBXZQJUEZHTHV-UHFFFAOYSA-N 1 0 495.668 4.374 50 0 JIAARO O=C1N(Cc2ccccc2)C(=O)C2(CC[NH+](Cc3ccc4c(c3)OCO4)CC2)N1CCc1ccccc1 ZINC000014536318 555825381 /nfs/dbraw/zinc/82/53/81/555825381.db2.gz WAUFWRPCSOVCOU-UHFFFAOYSA-N 1 0 497.595 4.457 50 0 JIAARO COc1cccc(C[NH+]2CCC3(CC2)C(=O)N(Cc2cccnc2)C(=O)N3CCc2ccccc2)c1 ZINC000014537288 555826708 /nfs/dbraw/zinc/82/67/08/555826708.db2.gz ZBYAVJSBGCXTKM-UHFFFAOYSA-N 1 0 484.600 4.132 50 0 JIAARO O=C(c1ccsc1)N1CCc2c(cc(-c3cccc(F)c3)c(=O)n2CC[NH+]2CCCCC2)C1 ZINC000014540347 555830453 /nfs/dbraw/zinc/83/04/53/555830453.db2.gz KJVRWBLABLJWTG-UHFFFAOYSA-N 1 0 465.594 4.400 50 0 JIAARO CC(C)CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[N@H+](Cc2c[nH]c3ccccc23)C1 ZINC000014542482 555833280 /nfs/dbraw/zinc/83/32/80/555833280.db2.gz HFXQICWWEULJBA-RBUKOAKNSA-N 1 0 450.558 4.156 50 0 JIAARO O=C1c2cccc3cccc(c32)C(=O)N1CC1CC[NH+](C[C@@H](O)COc2ccc(Cl)cc2)CC1 ZINC000011847310 555834805 /nfs/dbraw/zinc/83/48/05/555834805.db2.gz XYHMTVQUVLZAAP-OAQYLSRUSA-N 1 0 478.976 4.241 50 0 JIAARO CCCCn1cnc2sc3c(c2c1=O)CC[C@H]([NH2+]Cc1cnn(-c2ccccc2OC)c1)C3 ZINC000020599917 555841298 /nfs/dbraw/zinc/84/12/98/555841298.db2.gz QROWNEUQQRSFHY-SFHVURJKSA-N 1 0 463.607 4.100 50 0 JIAARO CCN(CC)C(=O)[C@@H]1CCC[N@H+](Cc2ccc3c(c2)CN(Cc2ccc(OC)c(F)c2)CCO3)C1 ZINC000011869232 555845587 /nfs/dbraw/zinc/84/55/87/555845587.db2.gz HNGBILXUVZIONN-HSZRJFAPSA-N 1 0 483.628 4.309 50 0 JIAARO CC(C)c1c(C(=O)N2CC[NH+]([C@@H]3CCc4ccccc4C3)CC2)cnn1-c1nccc(-c2ccco2)n1 ZINC000015001082 555845891 /nfs/dbraw/zinc/84/58/91/555845891.db2.gz TYFMUWPMMVQHKZ-HSZRJFAPSA-N 1 0 496.615 4.361 50 0 JIAARO Cc1ccc(F)c(C[NH2+][C@@H]2CCc3c(sc4ncn(Cc5ccccn5)c(=O)c34)C2)c1F ZINC000015005199 555849962 /nfs/dbraw/zinc/84/99/62/555849962.db2.gz XITBATFBSAWSNV-OAHLLOKOSA-N 1 0 452.530 4.135 50 0 JIAARO COc1ccccc1/C=C/C[NH+]1CCC2(CC1)c1ccccc1[C@@H](NC(=O)COc1ccccc1)[C@@H]2O ZINC000012035530 555888794 /nfs/dbraw/zinc/88/87/94/555888794.db2.gz QGPPYLIRTJCZKX-UFQXSRMISA-N 1 0 498.623 4.353 50 0 JIAARO COc1cccc(C[N@H+]2CCc3nnc([C@@H](CC(C)C)NC(=O)c4cc(C)cc(C)c4)n3CC2)c1 ZINC000012037801 555891004 /nfs/dbraw/zinc/89/10/04/555891004.db2.gz HOCROXDBMSALBJ-RUZDIDTESA-N 1 0 475.637 4.479 50 0 JIAARO CC[NH+](CC)Cc1ccc(CNC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3OC)cc2)cc1 ZINC000015565564 555915767 /nfs/dbraw/zinc/91/57/67/555915767.db2.gz LHUBVRVJPGLTGS-UHFFFAOYSA-N 1 0 495.645 4.292 50 0 JIAARO Cc1nn(C)c(C)c1[C@@H](C)[NH2+]C1CCN(c2ccc(C(=O)NCc3ccccc3F)cc2)CC1 ZINC000012149007 555920649 /nfs/dbraw/zinc/92/06/49/555920649.db2.gz PEYSABCISIMHPR-GOSISDBHSA-N 1 0 463.601 4.426 50 0 JIAARO COc1cc(C[NH+]2CCC3(C[C@H]3C(=O)N(C)CCOc3ccc(C)cc3)CC2)cc(OC)c1OC ZINC000012156571 555928583 /nfs/dbraw/zinc/92/85/83/555928583.db2.gz PKQLNXMUZGVUIL-QHCPKHFHSA-N 1 0 482.621 4.160 50 0 JIAARO O=C(NCc1ccc2c(c1)OCO2)c1ccc(N2CCC([NH2+]Cc3cccc(F)c3)CC2)cc1 ZINC000012163802 555931892 /nfs/dbraw/zinc/93/18/92/555931892.db2.gz NDWHFVRYTTWHLU-UHFFFAOYSA-N 1 0 461.537 4.243 50 0 JIAARO Cc1cc2c(cc3n2C[C@@](C)(C(=O)NC2CCCCCC2)N(CC[NH+]2CCCCCC2)C3=O)o1 ZINC000015675927 555935426 /nfs/dbraw/zinc/93/54/26/555935426.db2.gz RALBBZBIRPWXHK-MHZLTWQESA-N 1 0 468.642 4.472 50 0 JIAARO O=C(Nc1ccc(C[NH+]2CCCCC2)cc1)[C@H]1CCCN(c2ncnc3c2nc2n3CCCCC2)C1 ZINC000015681018 555949977 /nfs/dbraw/zinc/94/99/77/555949977.db2.gz AXLNCSUFZZRLGV-QFIPXVFZSA-N 1 0 487.652 4.394 50 0 JIAARO Cc1ccc(N2CCN(C(=O)c3cnn(-c4ccc(F)cc4)c3C3CC[NH2+]CC3)CC2)c(C)c1 ZINC000015727069 555966253 /nfs/dbraw/zinc/96/62/53/555966253.db2.gz XXSZJMDOZFVGFU-UHFFFAOYSA-N 1 0 461.585 4.058 50 0 JIAARO O=C(NCCC[NH+]1CCC(Cc2ccccc2)CC1)C1CCN(c2nnc(-n3cccc3)s2)CC1 ZINC000015728001 555967391 /nfs/dbraw/zinc/96/73/91/555967391.db2.gz FQHSYIGGMGDSSI-UHFFFAOYSA-N 1 0 492.693 4.006 50 0 JIAARO Cc1coc2cc3oc(=O)c(CCC(=O)NCC4([NH+]5CCN(C)CC5)CCCCC4)c(C)c3cc12 ZINC000022935562 555988273 /nfs/dbraw/zinc/98/82/73/555988273.db2.gz RJJOXSGUHSRRTA-UHFFFAOYSA-N 1 0 479.621 4.155 50 0 JIAARO O=C(NCCC[NH+]1CCC(Cc2ccccc2)CC1)[C@H]1CCCN(c2nc3cccnc3s2)C1 ZINC000015770441 555988763 /nfs/dbraw/zinc/98/87/63/555988763.db2.gz RYEBUAXBXNLOSG-QHCPKHFHSA-N 1 0 477.678 4.369 50 0 JIAARO CC[NH+]1CCN(Cc2ccc(NC(=O)C3=Cc4cc(Br)ccc4OC3)cc2)CC1 ZINC000022938038 555991039 /nfs/dbraw/zinc/99/10/39/555991039.db2.gz VXDYGIKZDFZPNM-UHFFFAOYSA-N 1 0 456.384 4.001 50 0 JIAARO CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC[C@H](c3ccco3)[NH+]3CCCCC3)c2)cc1 ZINC000012521039 555991904 /nfs/dbraw/zinc/99/19/04/555991904.db2.gz YZIYZMMRXKDGEG-XMMPIXPASA-N 1 0 497.617 4.436 50 0 JIAARO COc1ccccc1[C@@H](CNC(=O)c1cccc(S(=O)(=O)Nc2ccc(C)cc2)c1)[NH+]1CCCC1 ZINC000012526197 555994326 /nfs/dbraw/zinc/99/43/26/555994326.db2.gz JQOQVCKGINEELE-RUZDIDTESA-N 1 0 493.629 4.371 50 0 JIAARO COc1ccc(C[N@@H+]2CCCN(C(=O)c3ccc4c(c3)C[C@@H](c3ccccc3)OC4=O)CC2)cc1 ZINC000023245825 556033640 /nfs/dbraw/zinc/03/36/40/556033640.db2.gz DSVGSNSXAYAPKZ-MHZLTWQESA-N 1 0 470.569 4.498 50 0 JIAARO COc1ccc2cc(C(=O)N3CCC([C@H](C)C(=O)NCC[N@H+](C)C4CCCCC4)CC3)[nH]c2c1 ZINC000015868691 556046061 /nfs/dbraw/zinc/04/60/61/556046061.db2.gz DAMDCPXJGRDJJE-IBGZPJMESA-N 1 0 468.642 4.046 50 0 JIAARO CC[C@H](C(=O)N1CCC([NH+]2CCCCC2)CC1)n1nc(C)c2sc3ccccc3c2c1=O ZINC000015942030 556077374 /nfs/dbraw/zinc/07/73/74/556077374.db2.gz CPLBCGXHQAYWTQ-HXUWFJFHSA-N 1 0 452.624 4.348 50 0 JIAARO Cc1ccc2c(c1)[C@@H]1C[N@@H+](C)CC[C@H]1N2C(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1 ZINC000012591764 556087573 /nfs/dbraw/zinc/08/75/73/556087573.db2.gz FBEBUSUVRUEQDQ-AZGAKELHSA-N 1 0 475.614 4.268 50 0 JIAARO COc1cccc(C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(c4cccc(C)c4NC3=O)[C@]23c2ccccc2NC3=O)c1 ZINC000015969179 556095336 /nfs/dbraw/zinc/09/53/36/556095336.db2.gz GFPWAQIHWBGSEM-FCLIQBFMSA-N 1 0 493.563 4.018 50 0 JIAARO Cc1ccc2c(c1C)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000016007657 556107939 /nfs/dbraw/zinc/10/79/39/556107939.db2.gz ZKZUDSGOXJNPSH-UAKAABGRSA-N 1 0 470.356 4.041 50 0 JIAARO CCn1c(C[N@@H+]2CCC[C@@H](c3nc4ccccc4s3)C2)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000023989352 556112708 /nfs/dbraw/zinc/11/27/08/556112708.db2.gz UAOLDOHQWYJLSP-QGZVFWFLSA-N 1 0 483.663 4.296 50 0 JIAARO CC[NH+]1CCN([C@H](c2ccc(SC)cc2)c2c(O)cc(C)n(Cc3ccccc3)c2=O)CC1 ZINC000024022668 556116554 /nfs/dbraw/zinc/11/65/54/556116554.db2.gz JRUBSNDIMJVVDA-AREMUKBSSA-N 1 0 463.647 4.359 50 0 JIAARO CCOc1ccc(NC(=O)C[NH2+][C@H](C)c2ccc3ccccc3c2)cc1S(=O)(=O)N1CCCC1 ZINC000012936206 556151039 /nfs/dbraw/zinc/15/10/39/556151039.db2.gz JHRQLEFDQBTZKL-LJQANCHMSA-N 1 0 481.618 4.312 50 0 JIAARO O=C(NCc1ccccc1-c1ccc(C[NH+]2CCCC2)cc1)[C@H](Cc1ccccc1)n1cnnn1 ZINC000024831714 556158104 /nfs/dbraw/zinc/15/81/04/556158104.db2.gz GJWYDVPASSOAGO-MHZLTWQESA-N 1 0 466.589 4.036 50 0 JIAARO C[N@H+](CC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)[C@@H]1CCc2ccccc21 ZINC000024977084 556167127 /nfs/dbraw/zinc/16/71/27/556167127.db2.gz SRUVAARHALQAJY-HSZRJFAPSA-N 1 0 476.042 4.463 50 0 JIAARO CSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)NC[C@@H](c1ccco1)[NH+]1CCCCC1 ZINC000012976400 556169042 /nfs/dbraw/zinc/16/90/42/556169042.db2.gz FGJQWGQGQXWLKV-UXHICEINSA-N 1 0 464.031 4.128 50 0 JIAARO CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@@H](C)[C@@H](c2ccccc2)[NH+]2CCCC2)c1 ZINC000025055749 556176151 /nfs/dbraw/zinc/17/61/51/556176151.db2.gz YBKJVOTYERTBEQ-MBSDFSHPSA-N 1 0 478.058 4.326 50 0 JIAARO C[NH+](C)[C@@H](CNC(=O)CCc1nc2cc(Cl)ccc2n(Cc2ccccc2)c1=O)c1ccccc1 ZINC000013009760 556201267 /nfs/dbraw/zinc/20/12/67/556201267.db2.gz DEMRNCDDXWGUKH-SANMLTNESA-N 1 0 489.019 4.450 50 0 JIAARO O=C(NC[C@@H](c1ccccc1)[NH+]1CCCC1)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1 ZINC000025287911 556207491 /nfs/dbraw/zinc/20/74/91/556207491.db2.gz HIXIRZZPACLEGB-VWLOTQADSA-N 1 0 453.542 4.050 50 0 JIAARO CC[NH+](CC)CCSc1nc(O)c(C(c2ccccc2)c2ccccc2)c(=O)n1C(C)=O ZINC000017209514 556241834 /nfs/dbraw/zinc/24/18/34/556241834.db2.gz DTHBGQQBBZLXFC-UHFFFAOYSA-N 1 0 451.592 4.223 50 0 JIAARO Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)NC[C@H](c3cccs3)[NH+](C)C)c2)c1 ZINC000027677692 556303927 /nfs/dbraw/zinc/30/39/27/556303927.db2.gz TVWCKPUXLFESAD-OAQYLSRUSA-N 1 0 457.621 4.198 50 0 JIAARO COc1ccc([C@@H](CNC(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)[NH+]2CCCCC2)cc1 ZINC000027667954 556304011 /nfs/dbraw/zinc/30/40/11/556304011.db2.gz OOZIKOUZKYVUTE-AEYMSQMJSA-N 1 0 467.654 4.061 50 0 JIAARO CCOC(=O)C1CCN(c2nc3c(OC)ccc(OC)c3cc2C[NH2+]Cc2cccs2)CC1 ZINC000019113688 556331021 /nfs/dbraw/zinc/33/10/21/556331021.db2.gz TZLYDVNYIYRVOL-UHFFFAOYSA-N 1 0 469.607 4.383 50 0 JIAARO COc1ccc([C@@H](CNC(=O)CSc2nnc(-c3ccccc3F)n2C)[NH+]2CCCCC2)cc1 ZINC000029850515 556358769 /nfs/dbraw/zinc/35/87/69/556358769.db2.gz NBBWTBIZRZLOEA-JOCHJYFZSA-N 1 0 483.613 4.065 50 0 JIAARO CCOC(=O)c1c2cc(O)c(Br)cc2n(-c2ccccc2)c1CN1CC[NH+](C)CC1 ZINC000019818217 556385324 /nfs/dbraw/zinc/38/53/24/556385324.db2.gz BFSYAUDLEXXAIE-UHFFFAOYSA-N 1 0 472.383 4.023 50 0 biogenic JIAARO Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(Br)cc1)N(CCC[NH+](C)C)C3=O ZINC000032593439 556447632 /nfs/dbraw/zinc/44/76/32/556447632.db2.gz GJGVFQNIRDFFJE-FQEVSTJZSA-N 1 0 455.352 4.361 50 0 JIAARO CC(C)CC[NH+]1CCN(c2nc(CN3CCOCC3)nc3scc(-c4cccs4)c32)CC1 ZINC000032932684 556547904 /nfs/dbraw/zinc/54/79/04/556547904.db2.gz DOXAKIZZWOEISV-UHFFFAOYSA-N 1 0 471.696 4.420 50 0 JIAARO Cc1cc(-c2ccc(C)c(S(=O)(=O)NCC3CC[NH+](Cc4ccc(F)cc4)CC3)c2)on1 ZINC000008673330 562950176 /nfs/dbraw/zinc/95/01/76/562950176.db2.gz RBYQLIMJHILDLF-UHFFFAOYSA-N 1 0 457.571 4.288 50 0 JIAARO OC1(c2cccnc2)CC[NH+](Cc2ccc3c(c2)CN(Cc2cccc(F)c2F)CCO3)CC1 ZINC000011791527 562957729 /nfs/dbraw/zinc/95/77/29/562957729.db2.gz WLJCBNNLXISJOS-UHFFFAOYSA-N 1 0 465.544 4.238 50 0 JIAARO Cc1c(C(=O)NCC2([NH+]3CCCCC3)CCCC2)cnn1-c1nccc(-c2ccccc2F)n1 ZINC000012026704 562958671 /nfs/dbraw/zinc/95/86/71/562958671.db2.gz KZUXBIYCWVVVHL-UHFFFAOYSA-N 1 0 462.573 4.305 50 0 JIAARO COc1cccc(OCC[NH+]2CCN(c3cc(C)nc4c(-c5ccccc5)c(C)nn43)CC2)c1 ZINC000054274594 569589652 /nfs/dbraw/zinc/58/96/52/569589652.db2.gz LERDUQWAWIEEIP-UHFFFAOYSA-N 1 0 457.578 4.223 50 0 JIAARO CCOC(=O)[C@@]1(CCOc2ccccc2)CCC[N@@H+](C2CCN(Cc3cccnc3)CC2)C1 ZINC000055245479 569591354 /nfs/dbraw/zinc/59/13/54/569591354.db2.gz JLHWBEQCWOQDPW-HHHXNRCGSA-N 1 0 451.611 4.160 50 0 JIAARO COc1ccc(NC(=O)[C@H]2C[C@H](CC(C)C)[NH2+][C@]23C(=O)Nc2ccc(Br)cc23)cc1 ZINC000057099776 569594442 /nfs/dbraw/zinc/59/44/42/569594442.db2.gz CYFYLSKKHIEEQC-QUZZAMIASA-N 1 0 472.383 4.268 50 0 JIAARO COc1ccccc1C(=O)[C@@H]1[C@@H]2CCC[N@@H+]2[C@@]2(c3cc(C)ccc3NC2=O)[C@]12c1ccccc1NC2=O ZINC000059485831 569605375 /nfs/dbraw/zinc/60/53/75/569605375.db2.gz UVQOSKVIBZJBKR-ZNXVIZGJSA-N 1 0 493.563 4.018 50 0 biogenic JIAARO Cc1ccc(C(=O)N2CCC(CC(=O)NCCC[NH+]3CCN(c4cccc(Cl)c4)CC3)CC2)cc1 ZINC000032974195 569605381 /nfs/dbraw/zinc/60/53/81/569605381.db2.gz KERIRKHICNRJRJ-UHFFFAOYSA-N 1 0 497.083 4.219 50 0 JIAARO COc1ccc(-c2nc(CC(=O)NC[C@@H](c3cccs3)[NH+]3CCCC3)cs2)cc1OC ZINC000032983812 569607033 /nfs/dbraw/zinc/60/70/33/569607033.db2.gz UWCYQRBDBICFDO-SFHVURJKSA-N 1 0 457.621 4.385 50 0 JIAARO CCc1cccc2c1NC(=O)[C@]21[N@@H+]2CCC[C@H]2[C@@H](C(=O)c2ccccc2)[C@@]12c1ccccc1NC2=O ZINC000061999393 569610043 /nfs/dbraw/zinc/61/00/43/569610043.db2.gz MERVUSSRRGAVCO-BAAZAXTHSA-N 1 0 477.564 4.264 50 0 biogenic JIAARO Cc1ccccc1NC(=O)c1nnc(CCCC(=O)NCC[C@H](C)[NH+]2CCCCCC2)s1 ZINC000032995394 569610238 /nfs/dbraw/zinc/61/02/38/569610238.db2.gz CEZDFCIJTBHZOP-IBGZPJMESA-N 1 0 457.644 4.192 50 0 JIAARO Cc1cc2nc(C)c(=O)n(Cc3ccc(C(=O)N4CC[NH+](C5CCCCC5)CC4)cc3)c2cc1C ZINC000033005983 569614673 /nfs/dbraw/zinc/61/46/73/569614673.db2.gz MOMJXGHDXOQVON-UHFFFAOYSA-N 1 0 472.633 4.461 50 0 JIAARO CCn1c2c(C(=O)Nc3cc(Cl)ccc3C)cnn2c(=O)c2c1CC[N@H+](Cc1ccccc1)C2 ZINC000064835896 569636479 /nfs/dbraw/zinc/63/64/79/569636479.db2.gz JJKVGDJYVOEJIX-UHFFFAOYSA-N 1 0 475.980 4.288 50 0 JIAARO CCn1c2c(C(=O)Nc3cccc(SC)c3)cnn2c(=O)c2c1CC[N@H+](Cc1ccccc1)C2 ZINC000064835938 569636540 /nfs/dbraw/zinc/63/65/40/569636540.db2.gz MMOUBRNYTVSLHM-UHFFFAOYSA-N 1 0 473.602 4.048 50 0 JIAARO CC[C@@H](C(=O)NCC1CC[NH+](Cc2ccccc2F)CC1)n1c2ccccc2c2cnn(C)c(=O)c21 ZINC000064839523 569637259 /nfs/dbraw/zinc/63/72/59/569637259.db2.gz HBTOGWLRIKWIDA-DEOSSOPVSA-N 1 0 489.595 4.007 50 0 JIAARO CC[C@@H](Oc1ccc2c(c1)[C@@H](c1ccc(C)cc1)N(C(=O)C1CCCC1)CC2)C(=O)NCC[NH+](C)C ZINC000034686399 569645250 /nfs/dbraw/zinc/64/52/50/569645250.db2.gz GDEPGEHMZOFVDU-VSGBNLITSA-N 1 0 491.676 4.495 50 0 JIAARO Cc1c(C(=O)NCCC[NH+]2CCC(Cc3ccccc3)CC2)cccc1-n1nnc2cccnc21 ZINC000064925805 569646563 /nfs/dbraw/zinc/64/65/63/569646563.db2.gz HBNRRFZTCBPCIL-UHFFFAOYSA-N 1 0 468.605 4.199 50 0 JIAARO CCC(=O)N1C[C@H](C[NH+]2CCN(c3cccc(OC)c3)CC2)[C@H](c2cccc(C(F)(F)F)c2)C1 ZINC000034698095 569647649 /nfs/dbraw/zinc/64/76/49/569647649.db2.gz MXIFIEFLEVHBCJ-RDPSFJRHSA-N 1 0 475.555 4.488 50 0 JIAARO COc1cccc(CC(=O)N2C[C@H](C[NH+]3CCN(c4ccc(F)cc4)CC3)[C@H](c3ccccc3)C2)c1 ZINC000034697722 569647676 /nfs/dbraw/zinc/64/76/76/569647676.db2.gz JRZRGRZCPAXMFW-SVEHJYQDSA-N 1 0 487.619 4.441 50 0 JIAARO COc1cccc(N2CC[NH+](C[C@@H]3CN(C(=O)CC(C)C)C[C@@H]3c3cccc(F)c3)CC2)c1 ZINC000034698428 569647838 /nfs/dbraw/zinc/64/78/38/569647838.db2.gz CGPNZHNLKMNKCC-ATIYNZHBSA-N 1 0 453.602 4.245 50 0 JIAARO CCCNc1cc(N2CCC[C@H](CCC(=O)NC3CC[NH+](Cc4ccccc4)CC3)C2)ncn1 ZINC000065242384 569669970 /nfs/dbraw/zinc/66/99/70/569669970.db2.gz RGESJSCDJGSZEB-HSZRJFAPSA-N 1 0 464.658 4.076 50 0 JIAARO O=C(c1ccn2c(c1)nnc2-c1ccccc1Br)N1CC[NH+](C2CCCCC2)CC1 ZINC000065296562 569670352 /nfs/dbraw/zinc/67/03/52/569670352.db2.gz SLIJBTPAONJDLW-UHFFFAOYSA-N 1 0 468.399 4.249 50 0 JIAARO C[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)[N@@H+]1CCC[C@H](c2nc3ccccc3s2)C1 ZINC000035268870 569679119 /nfs/dbraw/zinc/67/91/19/569679119.db2.gz SCTFLBFPFHWYDX-OALUTQOASA-N 1 0 450.608 4.340 50 0 JIAARO Cc1ccc(-c2ccc(N3CCC[C@H](C(=O)NC4CC[NH+](Cc5ccccc5)CC4)C3)nn2)cc1 ZINC000035398118 569688830 /nfs/dbraw/zinc/68/88/30/569688830.db2.gz FGWVQVFLXKFCLX-VWLOTQADSA-N 1 0 469.633 4.449 50 0 JIAARO CC[N@H+](CCNC(=O)[C@H]1CCCN(c2ccc(-c3ccc(C)cc3)nn2)C1)Cc1ccccc1 ZINC000035398145 569688856 /nfs/dbraw/zinc/68/88/56/569688856.db2.gz LLJUDLLLVLVYNH-VWLOTQADSA-N 1 0 457.622 4.307 50 0 JIAARO CC[N@H+](CCNC(=O)C1CCN(c2ccc(-c3cccc(F)c3)nn2)CC1)Cc1ccccc1 ZINC000035398625 569688974 /nfs/dbraw/zinc/68/89/74/569688974.db2.gz MFHNOKHIOZMRRX-UHFFFAOYSA-N 1 0 461.585 4.137 50 0 JIAARO Cc1ccc(CN(CCc2ccccc2)C(=O)CN(CC[NH+]2CCCC2)C(=O)NC(C)(C)C)o1 ZINC000035403357 569691298 /nfs/dbraw/zinc/69/12/98/569691298.db2.gz LPDAZZAWFASHNE-UHFFFAOYSA-N 1 0 468.642 4.065 50 0 JIAARO O=C(CCSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)N[C@H]1CCC[N@H+](Cc2ccccc2)C1 ZINC000068739905 569691886 /nfs/dbraw/zinc/69/18/86/569691886.db2.gz QVWYRRHMUIOJGR-IBGZPJMESA-N 1 0 496.702 4.268 50 0 JIAARO C[C@@H](NC(=O)c1ccc(Br)s1)C(=O)NCc1ccc(C[NH+]2CCCCCC2)cc1 ZINC000071842685 569698887 /nfs/dbraw/zinc/69/88/87/569698887.db2.gz UQOVKFRRZCRPMF-MRXNPFEDSA-N 1 0 478.456 4.321 50 0 JIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)[C@@H]1CCCN(c2ccnc(-c3ccc(F)cc3)n2)C1 ZINC000035422798 569692813 /nfs/dbraw/zinc/69/28/13/569692813.db2.gz IFTSYJLCKPNVPC-HSZRJFAPSA-N 1 0 473.596 4.280 50 0 JIAARO Cc1ccc(-c2nccc(N3CCC(C(=O)NC4CC[NH+](Cc5ccccc5)CC4)CC3)n2)cc1 ZINC000035426025 569693688 /nfs/dbraw/zinc/69/36/88/569693688.db2.gz FSLAOWKQNIWFIC-UHFFFAOYSA-N 1 0 469.633 4.449 50 0 JIAARO O=C(c1cc(Cc2ccccc2)ccc1O)N1CCC[C@@H](C[NH+]2CCN(c3ccccn3)CC2)C1 ZINC000070009425 569694758 /nfs/dbraw/zinc/69/47/58/569694758.db2.gz OVYQQIBBCLHXEA-VWLOTQADSA-N 1 0 470.617 4.052 50 0 JIAARO Cc1ccc2c(c1)c1c(n2CCc2ccccn2)CC[N@@H+](CCc2c(C)nc3n(c2=O)CCCC3)C1 ZINC000085393517 569710128 /nfs/dbraw/zinc/71/01/28/569710128.db2.gz CSFRQWKRGLYKFX-UHFFFAOYSA-N 1 0 481.644 4.390 50 0 JIAARO O=C(NC[C@@H]1CCC[N@@H+]2CCCC[C@H]12)[C@H]1c2ccccc2C(=O)N(C[C@H]2CCCO2)C12CCCC2 ZINC000085878804 569716329 /nfs/dbraw/zinc/71/63/29/569716329.db2.gz IFCCIXNUNRNEOZ-QTDJFWLRSA-N 1 0 479.665 4.099 50 0 biogenic JIAARO Cc1ncc(C[NH2+]Cc2ccc3c(c2)OCO3)c2cc(C(=O)c3ccc4c(c3)OCCO4)oc21 ZINC000095475343 569724201 /nfs/dbraw/zinc/72/42/01/569724201.db2.gz RFMJONKBABIXOG-UHFFFAOYSA-N 1 0 458.470 4.157 50 0 JIAARO CCC(=O)c1ccc(OC[C@H](O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000096901709 569743633 /nfs/dbraw/zinc/74/36/33/569743633.db2.gz LIGUMGRSVBLBKG-AREMUKBSSA-N 1 0 458.602 4.426 50 0 JIAARO CC(C)CC[N@@H+](Cc1c(-c2ccccc2F)noc1N1CCOCC1)C[C@H](O)COCC(C)C ZINC000036313423 569760839 /nfs/dbraw/zinc/76/08/39/569760839.db2.gz GTONIBXSVMBYOR-NRFANRHFSA-N 1 0 477.621 4.199 50 0 JIAARO Cc1nn(-c2ccccc2)c(Oc2ccccc2F)c1C[N@H+](C[C@H](O)CN1CCOCC1)CC1CC1 ZINC000036346105 569768958 /nfs/dbraw/zinc/76/89/58/569768958.db2.gz QVFDFBGCPBRDHC-XMMPIXPASA-N 1 0 494.611 4.017 50 0 JIAARO Cc1nn(-c2ccccc2)c(Oc2cccc(F)c2)c1C[N@H+](C[C@@H](O)CN1CCOCC1)CC1CC1 ZINC000036346444 569769888 /nfs/dbraw/zinc/76/98/88/569769888.db2.gz ZITXBIJBNSHSFU-VWLOTQADSA-N 1 0 494.611 4.017 50 0 JIAARO CCCCCOc1ccc([C@@H](C)NC(=O)C(=O)Nc2ccc(N3CC[NH+](CC)CC3)cc2)cc1OC ZINC000036392623 569774599 /nfs/dbraw/zinc/77/45/99/569774599.db2.gz SJOCXLQYSUPSHU-OAQYLSRUSA-N 1 0 496.652 4.222 50 0 JIAARO COc1ccccc1[C@@H](CNC(=O)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)[NH+]1CCCC1 ZINC000036755322 569780571 /nfs/dbraw/zinc/78/05/71/569780571.db2.gz KEMPQGDIJDOCST-LWXCRBQUSA-N 1 0 479.665 4.156 50 0 JIAARO O=C(NC1CCN(c2ccccc2C(=O)N2CC[NH+](C3CCCCCC3)CC2)CC1)C1CCC1 ZINC000037525245 569793435 /nfs/dbraw/zinc/79/34/35/569793435.db2.gz CQFGRROUYMASTO-UHFFFAOYSA-N 1 0 466.670 4.052 50 0 JIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1csc(NC(=O)c2cc(F)cc(F)c2)n1 ZINC000040355866 569823999 /nfs/dbraw/zinc/82/39/99/569823999.db2.gz ZUMOTCGOFGDASL-UHFFFAOYSA-N 1 0 456.518 4.068 50 0 JIAARO CC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1OC)C[C@H](O)Cc1ccccc1 ZINC000105004927 569849982 /nfs/dbraw/zinc/84/99/82/569849982.db2.gz XSDFBYVWSWWGRS-ISKFKSNPSA-N 1 0 494.657 4.187 50 0 JIAARO C[C@@H]1C[C@@H](C)C[NH+](CCCN2C(=O)c3nc4ccccc4n3C[C@]2(C)C(=O)NC2CCCCCC2)C1 ZINC000105470135 569853056 /nfs/dbraw/zinc/85/30/56/569853056.db2.gz HSNBAEHROYSCRL-IEOSBIPESA-N 1 0 493.696 4.458 50 0 JIAARO COc1ccc(C2=NN(C(=O)C[N@@H+]3CCCC[C@H]3C)[C@@H](c3ccccc3OC)C2)cc1OC ZINC000169680411 569870466 /nfs/dbraw/zinc/87/04/66/569870466.db2.gz PSYVTTRWVBQWEP-XMSQKQJNSA-N 1 0 451.567 4.265 50 0 JIAARO CCOc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2CCC[NH+]2CCCCC2)cc1 ZINC000206596009 569874723 /nfs/dbraw/zinc/87/47/23/569874723.db2.gz BZIOYVASRFUUMT-UHFFFAOYSA-N 1 0 486.663 4.464 50 0 JIAARO Cc1ccc2c(c1)[C@H]1C[N@@H+](C)CC[C@H]1N2C(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1 ZINC000230028094 570043785 /nfs/dbraw/zinc/04/37/85/570043785.db2.gz FBEBUSUVRUEQDQ-AOYPEHQESA-N 1 0 475.614 4.268 50 0 JIAARO NS(=O)(=O)c1ccc(CC[NH2+]Cc2cn(Cc3cccc(Cl)c3)c3ccccc23)cc1 ZINC000247713659 570068974 /nfs/dbraw/zinc/06/89/74/570068974.db2.gz LSDIAXCBRAOACA-UHFFFAOYSA-N 1 0 453.995 4.323 50 0 JIAARO Cc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@H]2C1=O ZINC000247865278 570070304 /nfs/dbraw/zinc/07/03/04/570070304.db2.gz IOWYQQPKKPAEHG-AVDZWTPASA-N 1 0 470.356 4.041 50 0 JIAARO COCCN(C[C@H]1C[N@H+](Cc2cc(OC)cc(OC)c2)C[C@H]1c1cccc(F)c1)C(=O)C(C)C ZINC000248148777 570075446 /nfs/dbraw/zinc/07/54/46/570075446.db2.gz FWTWQTAIOQUQJT-GJZUVCINSA-N 1 0 472.601 4.190 50 0 JIAARO COc1ccc(C[N@H+](CCCO)C[C@@H]2C(=O)O[C@@H]3C[C@]4(C)CCC[C@@H](C)C4=C[C@H]32)cc1OC ZINC000248329528 570077685 /nfs/dbraw/zinc/07/76/85/570077685.db2.gz DFILFLBFZIMCIO-XDARBLIXSA-N 1 0 457.611 4.202 50 0 JIAARO Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@H]2[C@@H]2CCC[N@@H+]21 ZINC000252517131 570082786 /nfs/dbraw/zinc/08/27/86/570082786.db2.gz ANFRBLULAUNXFI-YRAONVGVSA-N 1 0 489.881 4.098 50 0 JIAARO Cc1ccccc1Cn1nc(C[NH2+]CCSc2nnnn2-c2ccccc2)c(-c2ccccc2)n1 ZINC000261491690 570169754 /nfs/dbraw/zinc/16/97/54/570169754.db2.gz CVYSJOIIBCULDP-UHFFFAOYSA-N 1 0 482.617 4.159 50 0 JIAARO COc1ccc(C[NH+]2CCC(NC(=O)C[C@H](c3ccsc3)n3cccc3)CC2)cc1OC ZINC000263586957 570171965 /nfs/dbraw/zinc/17/19/65/570171965.db2.gz AETTTZYOILRQHU-JOCHJYFZSA-N 1 0 453.608 4.327 50 0 JIAARO COc1ccc(C[NH2+][C@H]2CCc3c(sc4ncn(Cc5ccccc5)c(=O)c43)C2)cc1OC ZINC000299759434 570174534 /nfs/dbraw/zinc/17/45/34/570174534.db2.gz RITQUYPUSLMVRD-IBGZPJMESA-N 1 0 461.587 4.171 50 0 JIAARO COc1ccc(C(=O)N2CCC[C@H](C(=O)NCc3ccccc3C[NH+](C)C)C2)c2ccccc12 ZINC000009917478 195023028 /nfs/dbraw/zinc/02/30/28/195023028.db2.gz IIYVBBUFEVDLIS-QFIPXVFZSA-N 1 0 459.590 4.079 50 0 JIAARO Nc1cc(N)[nH+]c(SCC(=O)N(Cc2ccc(Cl)cc2)C23CC4CC(CC(C4)C2)C3)n1 ZINC000009959956 195038641 /nfs/dbraw/zinc/03/86/41/195038641.db2.gz LRBPOORRFJNHSR-UHFFFAOYSA-N 1 0 458.031 4.384 50 0 JIAARO COc1cccc([C@@H](CNC(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)[NH+]2CCCC2)c1 ZINC000012605058 195050140 /nfs/dbraw/zinc/05/01/40/195050140.db2.gz CRUGIMZSLIRGJN-RUZDIDTESA-N 1 0 497.592 4.202 50 0 JIAARO COc1cccc([C@@H](CNC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccs2)[NH+]2CCCC2)c1 ZINC000012769466 195116401 /nfs/dbraw/zinc/11/64/01/195116401.db2.gz JYSOTSZHYCITSS-BJKOFHAPSA-N 1 0 477.630 4.051 50 0 JIAARO COc1ccccc1[C@H](CNC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)[NH+]1CCCC1 ZINC000012770445 195117238 /nfs/dbraw/zinc/11/72/38/195117238.db2.gz YFRVTCNTHQBLCT-QHCPKHFHSA-N 1 0 470.013 4.154 50 0 JIAARO O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)C1CCN(C(=O)c2ccc(F)cc2F)CC1 ZINC000012794351 195134575 /nfs/dbraw/zinc/13/45/75/195134575.db2.gz TUKMBVIJUIOSMF-UHFFFAOYSA-N 1 0 455.549 4.119 50 0 JIAARO Cc1c(C)n(CCC[NH+]2CCOCC2)c2ncn3nc(COc4ccc(C(C)(C)C)cc4)nc3c12 ZINC000020622943 195190653 /nfs/dbraw/zinc/19/06/53/195190653.db2.gz AQGOJGRPLQFHKD-UHFFFAOYSA-N 1 0 476.625 4.295 50 0 JIAARO O=C(CN1N=C(c2ccc(Cl)cc2)CCC1=O)NCCC[NH+]1CCC(Cc2ccccc2)CC1 ZINC000020687546 195205415 /nfs/dbraw/zinc/20/54/15/195205415.db2.gz QPTXVZJLELZXHH-UHFFFAOYSA-N 1 0 481.040 4.128 50 0 JIAARO CCC[NH+]1CCN(CCCNC(=O)[C@H]2c3ccccc3C(=O)N(CC(C)C)[C@@H]2c2cccs2)CC1 ZINC000020904351 195244123 /nfs/dbraw/zinc/24/41/23/195244123.db2.gz GSVSIQXJLGPQEP-IZZNHLLZSA-N 1 0 496.721 4.219 50 0 JIAARO COc1cc(NC(=O)C2=C(C)OCCS2)c(Cl)cc1C(=O)N1CC[NH+](C2CCCCC2)CC1 ZINC000020919760 195247446 /nfs/dbraw/zinc/24/74/46/195247446.db2.gz SKABMEWGIYBBJP-UHFFFAOYSA-N 1 0 494.057 4.373 50 0 JIAARO O=C(NCCC[NH+]1CCN(c2cccc(Cl)c2)CC1)C1=Cc2cc(Br)ccc2OC1 ZINC000021095812 195275339 /nfs/dbraw/zinc/27/53/39/195275339.db2.gz VMQSBHSHWTWYCW-UHFFFAOYSA-N 1 0 490.829 4.207 50 0 JIAARO O=S(=O)(NCCC[N@@H+]1CCc2ccccc2C1)c1ccc(-c2cc(C(F)(F)F)on2)s1 ZINC000021535162 195310893 /nfs/dbraw/zinc/31/08/93/195310893.db2.gz JPMSDQDEDMRVMS-UHFFFAOYSA-N 1 0 471.526 4.149 50 0 JIAARO CCC(CC)([NH2+]CC(=O)NCC(=O)Nc1ccccc1Br)c1ccc(Cl)cc1 ZINC000058355841 195378238 /nfs/dbraw/zinc/37/82/38/195378238.db2.gz RCCUOXVZGRHTKV-UHFFFAOYSA-N 1 0 466.807 4.462 50 0 JIAARO CCC[N@@H+]1Cc2ccc(NC(=O)C3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)cc2C1 ZINC000058163377 195369670 /nfs/dbraw/zinc/36/96/70/195369670.db2.gz YMHKOMZJENTUNY-FOWTUZBSSA-N 1 0 453.608 4.063 50 0 JIAARO CC(C)([NH2+]CC(=O)Nc1ccccc1C(=O)NCc1ccco1)c1ccc(Br)cc1 ZINC000058305212 195376333 /nfs/dbraw/zinc/37/63/33/195376333.db2.gz NYKBCTFMYXSMOU-UHFFFAOYSA-N 1 0 470.367 4.436 50 0 JIAARO CCOc1ccc(N2C(=O)C[C@H](N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)C2=O)cc1 ZINC000096316574 130059168 /nfs/dbraw/zinc/05/91/68/130059168.db2.gz JIGGAPNMGPXWLO-SANMLTNESA-N 1 0 469.585 4.124 50 0 JIAARO CC(C)CNC(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)c1 ZINC000033034316 519741441 /nfs/dbraw/zinc/74/14/41/519741441.db2.gz AKFWJMPGGSGTIZ-UHFFFAOYSA-N 1 0 498.693 4.331 50 0 JIAARO CC(C)COC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C(C)C ZINC000036309762 519757390 /nfs/dbraw/zinc/75/73/90/519757390.db2.gz YBYSYROXAQYCEK-QPPBQGQZSA-N 1 0 492.657 4.136 50 0 JIAARO CC(C)c1c(C(=O)N2CC[NH+](C3CCCC3)CC2)cnn1-c1nccc(-c2cccs2)n1 ZINC000012331495 519830722 /nfs/dbraw/zinc/83/07/22/519830722.db2.gz YYRPDFBSBNTJEA-UHFFFAOYSA-N 1 0 450.612 4.215 50 0 JIAARO CCC[NH+]1CCN(CCCNC(=O)c2cc3c(s2)-c2c(C)nn(-c4ccccc4)c2CC3)CC1 ZINC000033266756 519858130 /nfs/dbraw/zinc/85/81/30/519858130.db2.gz JBCZWDJOMDUGAK-UHFFFAOYSA-N 1 0 477.678 4.155 50 0 JIAARO CCCNC(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)c1 ZINC000033034198 519898646 /nfs/dbraw/zinc/89/86/46/519898646.db2.gz SZGCUHXUIFAENU-UHFFFAOYSA-N 1 0 484.666 4.085 50 0 JIAARO CCN(CC)C(=O)[C@@H]1CCC[N@H+](Cc2cc3ccc(Cl)cc3n(Cc3ccccn3)c2=O)C1 ZINC000012452470 520526469 /nfs/dbraw/zinc/52/64/69/520526469.db2.gz RQPRYCYEIFPVBO-HXUWFJFHSA-N 1 0 467.013 4.179 50 0 JIAARO CCN(CC)C(=O)[C@H]1CCC[N@H+](Cc2ccc3c(c2)CN(Cc2ccccc2OC)CCO3)C1 ZINC000014990329 520540837 /nfs/dbraw/zinc/54/08/37/520540837.db2.gz YJVMMTZUEBREPZ-DEOSSOPVSA-N 1 0 465.638 4.170 50 0 JIAARO CC[NH+](CC)CCCN1CC(=O)N2[C@H](CCc3ccccc3)c3[nH]c4ccccc4c3C[C@H]2C1=O ZINC000002096482 520604972 /nfs/dbraw/zinc/60/49/72/520604972.db2.gz VDWVPSZRUUJSJC-FTJBHMTQSA-N 1 0 472.633 4.169 50 0 biogenic JIAARO CC[NH+](CC)CCCN1CC(=O)N2[C@@H](CCc3ccccc3)c3[nH]c4ccccc4c3C[C@H]2C1=O ZINC000002096483 520605027 /nfs/dbraw/zinc/60/50/27/520605027.db2.gz VDWVPSZRUUJSJC-UIOOFZCWSA-N 1 0 472.633 4.169 50 0 biogenic JIAARO CC[NH+](CC)CCCNc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3 ZINC000002406000 520623981 /nfs/dbraw/zinc/62/39/81/520623981.db2.gz GYAQCNHWEKYAQD-UHFFFAOYSA-N 1 0 484.670 4.071 50 0 JIAARO CCOC(=O)N1CCC([N@@H+]2CCOc3ccc(C4(O)CCN(c5ccccc5F)CC4)cc3C2)CC1 ZINC000014884475 520926054 /nfs/dbraw/zinc/92/60/54/520926054.db2.gz FNHJLZWFBCDNRH-UHFFFAOYSA-N 1 0 497.611 4.129 50 0 JIAARO CCN(CC)c1onc(-c2ccccc2)c1CN(CC[NH+](C)C)C(=O)c1ccc2c(c1)OCO2 ZINC000036249520 520935319 /nfs/dbraw/zinc/93/53/19/520935319.db2.gz NEEXSUSNVUAZAM-UHFFFAOYSA-N 1 0 464.566 4.121 50 0 JIAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C)C[C@@H](O)COC(C)C ZINC000036309404 521535311 /nfs/dbraw/zinc/53/53/11/521535311.db2.gz GEKJOAXKPIGCTB-VWNXMTODSA-N 1 0 488.694 4.368 50 0 JIAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)C[C@@H](O)COC(C)C ZINC000036309492 521537425 /nfs/dbraw/zinc/53/74/25/521537425.db2.gz LOQWVRAYKCYJDD-QPPBQGQZSA-N 1 0 474.667 4.059 50 0 JIAARO CC[N@@H+]1CCC[C@H]1CNC(=O)c1cccc(NC(=O)N2CCSc3nc(C)cc(C)c32)c1 ZINC000021880332 521657081 /nfs/dbraw/zinc/65/70/81/521657081.db2.gz XNGFXTXGVQFFOK-FQEVSTJZSA-N 1 0 453.612 4.057 50 0 JIAARO CC[NH+]1CCN(c2nc3ccc(OC(=O)c4ccc(Br)s4)cc3s2)CC1 ZINC000012489054 521700955 /nfs/dbraw/zinc/70/09/55/521700955.db2.gz HKGQEXKIDGPMKF-UHFFFAOYSA-N 1 0 452.399 4.481 50 0 JIAARO COC(=O)c1ccc(C[NH2+]CC[C@H]2CCC(=O)N2CCc2c(C)[nH]c3c2cc(F)cc3F)cc1 ZINC000014996441 522031306 /nfs/dbraw/zinc/03/13/06/522031306.db2.gz UACJWGGSNHJKDL-HXUWFJFHSA-N 1 0 469.532 4.255 50 0 JIAARO COc1cc(NC(=O)CSC2=NC3(CC[NH+](C)CC3)N=C2c2ccc(C)cc2)cc(OC)c1 ZINC000045994796 522664307 /nfs/dbraw/zinc/66/43/07/522664307.db2.gz IQLXIGQWDYWDLJ-UHFFFAOYSA-N 1 0 466.607 4.007 50 0 JIAARO C[N@H+](CCNC(=O)C1CCN(c2ccc3nnc(-c4ccc(Cl)cc4)n3n2)CC1)C1CCCCC1 ZINC000033260177 522843369 /nfs/dbraw/zinc/84/33/69/522843369.db2.gz XRAPSIOWUGURRH-UHFFFAOYSA-N 1 0 496.059 4.042 50 0 JIAARO CC[C@H](Sc1nc2sc3c(c2c(=O)n1CCC[NH+](C)C)CCCC3)C(=O)Nc1cc(C)on1 ZINC000021760890 522925288 /nfs/dbraw/zinc/92/52/88/522925288.db2.gz PEGAQMGCBRBLOT-INIZCTEOSA-N 1 0 489.667 4.094 50 0 JIAARO COC(=O)CC[C@H]1C[N@H+](Cc2ccc(OC)c(C)c2)CC[C@H]1N1CCN(c2ccccc2F)CC1 ZINC000014880987 523121179 /nfs/dbraw/zinc/12/11/79/523121179.db2.gz LYAZIDSWSWNZHT-UKILVPOCSA-N 1 0 483.628 4.109 50 0 JIAARO CCn1cc(C[NH+]2CCC3(CC2)c2ccccc2[C@@H](NC(=O)c2cccc(F)c2)[C@@H]3OC)c(C)n1 ZINC000012450062 523371150 /nfs/dbraw/zinc/37/11/50/523371150.db2.gz USSJZUJIJGPWJC-FTJBHMTQSA-N 1 0 476.596 4.384 50 0 JIAARO COc1ccc(/C=C/C[NH+]2CCC(Oc3cc(OC)ccc3C(=O)N3CCCC3)CC2)cc1 ZINC000012386263 523405201 /nfs/dbraw/zinc/40/52/01/523405201.db2.gz UNOIZLFDNXUAGB-AATRIKPKSA-N 1 0 450.579 4.496 50 0 JIAARO Cn1cc(C[N@H+](C)Cc2ccc(OC3CCN(C(=O)/C=C/c4cccc(F)c4)CC3)cc2)cn1 ZINC000012244278 523516216 /nfs/dbraw/zinc/51/62/16/523516216.db2.gz KGXIFVUUPNMSNS-DHZHZOJOSA-N 1 0 462.569 4.274 50 0 JIAARO C[NH+]1CCC(N2CCN(C(=O)c3ccccc3Sc3nccnc3Oc3ccccc3)CC2)CC1 ZINC000033289249 523769387 /nfs/dbraw/zinc/76/93/87/523769387.db2.gz CUQIJSYGFJCAQW-UHFFFAOYSA-N 1 0 489.645 4.272 50 0 JIAARO COCCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CC[NH+](Cc1ccccc1-c1ccco1)CC2 ZINC000014745964 523800300 /nfs/dbraw/zinc/80/03/00/523800300.db2.gz OGWLLGWPSIIHDT-UHFFFAOYSA-N 1 0 499.611 4.359 50 0 JIAARO COCCN1C(=O)c2ccccc2[C@H](C(=O)NCCC[N@@H+]2CCCC[C@@H]2C)[C@@H]1c1cccs1 ZINC000020508276 523810477 /nfs/dbraw/zinc/81/04/77/523810477.db2.gz UQHJUNQSIMWCEZ-IGKWTDBASA-N 1 0 469.651 4.056 50 0 JIAARO COc1ccc(CC(=O)Nc2ccc(N3CCC([NH2+][C@H]4CCOC(C)(C)C4)CC3)cc2)cc1 ZINC000014982919 523909072 /nfs/dbraw/zinc/90/90/72/523909072.db2.gz RNHUTFILUXJSSZ-QHCPKHFHSA-N 1 0 451.611 4.392 50 0 JIAARO COc1ccc(C[N@H+](C)C(C)C)cc1OC1CCN(C(=O)c2ccc(NC(C)=O)cc2)CC1 ZINC000014980968 524002781 /nfs/dbraw/zinc/00/27/81/524002781.db2.gz XOUDKBVLAZIHGD-UHFFFAOYSA-N 1 0 453.583 4.177 50 0 JIAARO CCc1ccc(Oc2nccnc2N2CCC(C(=O)NCC[N@@H+]3CCCC[C@@H]3C)CC2)cc1 ZINC000033288336 524009279 /nfs/dbraw/zinc/00/92/79/524009279.db2.gz DEPYHNNGCWFGOL-FQEVSTJZSA-N 1 0 451.615 4.038 50 0 JIAARO CN(C)C(=O)c1nn(Cc2ccccc2)c2c1C[C@@H]([NH2+]Cc1ccc(OC(F)(F)F)cc1)CC2 ZINC000014755732 524032631 /nfs/dbraw/zinc/03/26/31/524032631.db2.gz DBGBHJQWCZXDDC-IBGZPJMESA-N 1 0 472.511 4.179 50 0 JIAARO COc1ccc(C[N@H+]2C[C@H](C(=O)NCC(C)C)C[C@H](COc3cccc(F)c3)C2)cc1OC ZINC000014748860 524042161 /nfs/dbraw/zinc/04/21/61/524042161.db2.gz CZGGYIQDUWSHQM-LEWJYISDSA-N 1 0 458.574 4.132 50 0 JIAARO COc1ccc(F)c(C[NH+]2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3cc(C)nn3C)CC2)c1 ZINC000014991768 524272897 /nfs/dbraw/zinc/27/28/97/524272897.db2.gz YTDACOUTSBOXNX-SANMLTNESA-N 1 0 478.612 4.472 50 0 JIAARO C[C@@H](CCNC(=O)c1cccc(Cn2c(=O)c3cccn3c3cccnc32)c1)[NH+]1CCCCCC1 ZINC000033018596 524496903 /nfs/dbraw/zinc/49/69/03/524496903.db2.gz GOPLHUHJTPTVQM-NRFANRHFSA-N 1 0 471.605 4.082 50 0 JIAARO Cc1cccc(Oc2c(C[N@H+](C[C@H](O)CN3CCOCC3)CC3CC3)c(-c3ccccc3)nn2C)c1 ZINC000036306620 524786111 /nfs/dbraw/zinc/78/61/11/524786111.db2.gz ITHXRLJMXGGAPP-RUZDIDTESA-N 1 0 490.648 4.093 50 0 JIAARO Cc1c(C(=O)N2CC[NH+]([C@@H]3CCc4ccccc4C3)CC2)cnn1-c1nccc(-c2ccccc2F)n1 ZINC000014953286 525585411 /nfs/dbraw/zinc/58/54/11/525585411.db2.gz RICQQFODQNPJDD-HSZRJFAPSA-N 1 0 496.590 4.092 50 0 JIAARO Cc1ccc(-c2cc3c(c(OC[C@@H]4CCC[N@@H+](C)C4)c2)OCCN(C(=O)Cn2nccc2C)C3)s1 ZINC000012280362 525740048 /nfs/dbraw/zinc/74/00/48/525740048.db2.gz MQHNJPHXDHVEPT-OAQYLSRUSA-N 1 0 494.661 4.370 50 0 JIAARO Cc1nc(-c2ccc(C)cc2)sc1C(=O)N1CCC([C@@H](C)C(=O)NCC[NH+]2CCCC2)CC1 ZINC000065006603 526568531 /nfs/dbraw/zinc/56/85/31/526568531.db2.gz BVSQANJZQDWGGN-LJQANCHMSA-N 1 0 468.667 4.127 50 0 JIAARO O=C(c1ccc(C[S@@](=O)c2ccc(Br)cc2)o1)N1CCC([NH+]2CCCCC2)CC1 ZINC000020514756 526671459 /nfs/dbraw/zinc/67/14/59/526671459.db2.gz CIYJHRQVKFIISD-LJAQVGFWSA-N 1 0 479.440 4.440 50 0 JIAARO O=C1N(Cc2ccccn2)C(=O)C2(CC[NH+](C3Cc4ccccc4C3)CC2)N1CCc1ccccc1 ZINC000014732445 527039581 /nfs/dbraw/zinc/03/95/81/527039581.db2.gz HLTWAYGVAHQGRR-UHFFFAOYSA-N 1 0 480.612 4.091 50 0 JIAARO O=C(Nc1ccc(C(=O)NCCC[NH+]2CCCCCC2)cc1)c1nnc(COc2ccccc2)s1 ZINC000033027992 527162348 /nfs/dbraw/zinc/16/23/48/527162348.db2.gz OFGBRMNDRAVLJD-UHFFFAOYSA-N 1 0 493.633 4.365 50 0 JIAARO O=C(Nc1ccc2c(c1)OCO2)c1cc2cc(C3(O)CC[NH+](Cc4ccco4)CC3)ccc2o1 ZINC000014992139 527290813 /nfs/dbraw/zinc/29/08/13/527290813.db2.gz TZGDBLJSBOIJOX-UHFFFAOYSA-N 1 0 460.486 4.490 50 0 JIAARO O=C(NCCC[NH+]1CCCCC1)c1ccc2ccnc(N3CCN(c4ccccc4)CC3)c2c1 ZINC000065002508 527664530 /nfs/dbraw/zinc/66/45/30/527664530.db2.gz IFOWXAAYDPHEGF-UHFFFAOYSA-N 1 0 457.622 4.167 50 0 JIAARO O=C(NCCCN1CC[NH+](Cc2ccccc2)CC1)c1ccc2c(c1)NC(=O)c1ccccc1S2 ZINC000020385169 527666716 /nfs/dbraw/zinc/66/67/16/527666716.db2.gz FUIUPZDBZTYBDF-UHFFFAOYSA-N 1 0 486.641 4.341 50 0 JIAARO Cc1nn(C)cc1C[NH+]1CCC([C@@H](Cc2ccccc2F)N(C)C(=O)c2ccoc2C)CC1 ZINC000012244494 527692002 /nfs/dbraw/zinc/69/20/02/527692002.db2.gz JSYSOTPHJVPMGA-RUZDIDTESA-N 1 0 452.574 4.365 50 0 JIAARO O=C(c1nn2c(c1Br)N[C@H](c1ccccc1)C[C@H]2C(F)(F)F)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000000647258 553728253 /nfs/dbraw/zinc/72/82/53/553728253.db2.gz YSDCQNVXTAGNPT-PMPSAXMXSA-N 1 0 498.347 4.226 50 0 JIAARO C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(c5ccc(Cl)c(Cl)c5)CC4)[C@H]3[C@H](O)[C@@]21C ZINC000002099077 554042026 /nfs/dbraw/zinc/04/20/26/554042026.db2.gz XJBYWFYXIAOOJI-IOQWPDDHSA-N 1 0 479.448 4.400 50 0 biogenic JIAARO Cc1cccc2c1NC(=O)[C@@]21[C@H](C(=O)c2ccccc2)[C@]2(c3ccccc3NC2=O)[C@@H]2CCC[N@@H+]21 ZINC000002129895 554059871 /nfs/dbraw/zinc/05/98/71/554059871.db2.gz NEPASYFAGKCLAO-RZNYTTDSSA-N 1 0 463.537 4.010 50 0 JIAARO Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000002430369 554204566 /nfs/dbraw/zinc/20/45/66/554204566.db2.gz ZKZUDSGOXJNPSH-YDLHNXBPSA-N 1 0 470.356 4.041 50 0 JIAARO COc1ccc(Br)cc1C[N@H+](C)C[C@H](O)COc1ccc(Br)cc1 ZINC000002629534 554252071 /nfs/dbraw/zinc/25/20/71/554252071.db2.gz ZJODBUNAXOHTHH-INIZCTEOSA-N 1 0 459.178 4.092 50 0 JIAARO O=C(c1nn2c(nc(-c3cccs3)cc2C(F)(F)F)c1Cl)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000002770565 554336497 /nfs/dbraw/zinc/33/64/97/554336497.db2.gz KTLADZQNZMRSFJ-LLVKDONJSA-N 1 0 455.893 4.050 50 0 JIAARO COc1ccc([C@@H]2C[C@H]3C[C@H](COC(=O)c4cc(OC)c(OC)c(OC)c4)CC[N@@H+]3C2)cc1 ZINC000005220693 554487167 /nfs/dbraw/zinc/48/71/67/554487167.db2.gz VEJCWCSDKURLNQ-DUXKGJEZSA-N 1 0 455.551 4.146 50 0 biogenic JIAARO Cc1oc2cc(OCC[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)ccc2c(=O)c1-c1ccccc1 ZINC000008878174 554773788 /nfs/dbraw/zinc/77/37/88/554773788.db2.gz HRMSVZQXQZQTJP-IRLDBZIGSA-N 1 0 468.553 4.428 50 0 biogenic JIAARO CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NCC[NH+]3CCCCC3)cnn2-c2ccccc2)CC1 ZINC000009227867 555001099 /nfs/dbraw/zinc/00/10/99/555001099.db2.gz NJCSSJSBFCLMFF-UHFFFAOYSA-N 1 0 481.641 4.203 50 0 JIAARO Cc1cccc(C)c1-n1ncc(C(=O)NCC[NH+]2CCCC2)c1C1CCN(C(=O)OC(C)(C)C)CC1 ZINC000009264773 555040100 /nfs/dbraw/zinc/04/01/00/555040100.db2.gz ZNCUGILJUOEQLW-UHFFFAOYSA-N 1 0 495.668 4.429 50 0 JIAARO COc1cccc(CC[NH+]2CCC(CNS(=O)(=O)c3cc(-c4cc(C)no4)ccc3C)CC2)c1 ZINC000009268730 555043925 /nfs/dbraw/zinc/04/39/25/555043925.db2.gz MNTSZSWLQUKGCT-UHFFFAOYSA-N 1 0 483.634 4.200 50 0 JIAARO CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)C[NH2+][C@@H](c2ccccc2)C(C)C)c1 ZINC000009314823 555089930 /nfs/dbraw/zinc/08/99/30/555089930.db2.gz QIVLVJYORKERAN-JOCHJYFZSA-N 1 0 452.020 4.296 50 0 JIAARO Cc1cccc(N2CC[N@H+]([C@@H]3CCCC[C@@H]3NS(=O)(=O)c3ccc(Cl)cc3)C[C@@H]2C)c1 ZINC000009408734 555171632 /nfs/dbraw/zinc/17/16/32/555171632.db2.gz FIUCLLFZQMWXMP-WDJPJFJCSA-N 1 0 462.059 4.449 50 0 JIAARO Cc1ccc(OC[C@@H](O)C[NH+]2CCC(CN3C(=O)c4cccc5cccc(c54)C3=O)CC2)cc1C ZINC000009434026 555204620 /nfs/dbraw/zinc/20/46/20/555204620.db2.gz WMRAZWDTLZRELG-QHCPKHFHSA-N 1 0 472.585 4.205 50 0 JIAARO COc1cc(NC(=O)c2cnn(-c3ccc(C)c(C)c3)c2C2CC[NH2+]CC2)cc(OC)c1OC ZINC000009639503 555348656 /nfs/dbraw/zinc/34/86/56/555348656.db2.gz AOIHDSZHHOHJSD-UHFFFAOYSA-N 1 0 464.566 4.234 50 0 JIAARO CCOC(=O)c1ncoc1-c1ccccc1C(=O)NCC1CC[NH+](Cc2ccc(C)cc2)CC1 ZINC000013356671 555383227 /nfs/dbraw/zinc/38/32/27/555383227.db2.gz KZPQNKGVSSWRBP-UHFFFAOYSA-N 1 0 461.562 4.469 50 0 JIAARO CCCC[N@H+](CC)CCCNC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N2CCc3ccccc3[C@H]12 ZINC000009776958 555495281 /nfs/dbraw/zinc/49/52/81/555495281.db2.gz SBQFQZWQNFOQSX-KAYWLYCHSA-N 1 0 493.648 4.169 50 0 JIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)[C@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@H]12 ZINC000009776864 555495375 /nfs/dbraw/zinc/49/53/75/555495375.db2.gz LDYPBMIKMFDCOC-WUFINQPMSA-N 1 0 465.597 4.304 50 0 JIAARO O=C(NCc1ccccc1C[NH+]1CCCCC1)c1cccc(NS(=O)(=O)c2ccccc2)c1 ZINC000009792182 555510762 /nfs/dbraw/zinc/51/07/62/555510762.db2.gz LFMHUMWRDIBQCE-UHFFFAOYSA-N 1 0 463.603 4.403 50 0 JIAARO COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)OC[C@@H]2CCC[N@@H+]3CCCC[C@@H]23)cc1OC ZINC000013572466 555511284 /nfs/dbraw/zinc/51/12/84/555511284.db2.gz IYIOPCNBPWTIBE-QHPPWGGTSA-N 1 0 478.589 4.282 50 0 JIAARO CCC[NH+]1CCN(c2nc(Cc3ccc(OC)c(OC)c3)nc3sc4c(c32)CCC4)CC1 ZINC000009812838 555520402 /nfs/dbraw/zinc/52/04/02/555520402.db2.gz GQTYOWVLYZTOQT-UHFFFAOYSA-N 1 0 452.624 4.320 50 0 JIAARO COc1ccc(C)cc1Nc1nc(N)nc(CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)n1 ZINC000019944426 555562758 /nfs/dbraw/zinc/56/27/58/555562758.db2.gz NRXXOKSDVGJMQK-UHFFFAOYSA-N 1 0 495.631 4.422 50 0 JIAARO COc1cccc([C@H](CNC(=O)c2cccc(S(=O)(=O)N(C)C3CCCCC3)c2)[NH+]2CCCC2)c1 ZINC000010030564 555601108 /nfs/dbraw/zinc/60/11/08/555601108.db2.gz INPSDMGEOWNVCC-SANMLTNESA-N 1 0 499.677 4.215 50 0 JIAARO COc1ccc(-c2nn(-c3ccccc3)cc2C[N@H+](C)[C@@H](C)c2ccc(S(N)(=O)=O)cc2)cc1 ZINC000014085113 555683941 /nfs/dbraw/zinc/68/39/41/555683941.db2.gz YOTPOOAGJBPKFK-IBGZPJMESA-N 1 0 476.602 4.388 50 0 JIAARO COc1ccc(Cl)cc1NC(=O)C(=O)NC[C@H](c1cccc2ccccc21)[NH+]1CCCC1 ZINC000010334210 555689500 /nfs/dbraw/zinc/68/95/00/555689500.db2.gz BMPDQUJAHWYAGZ-JOCHJYFZSA-N 1 0 451.954 4.394 50 0 JIAARO CC(C)[C@H](NC(=O)Cc1cccc2ccccc21)C(=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000014201468 555733182 /nfs/dbraw/zinc/73/31/82/555733182.db2.gz KQHVFCRFFFKEKW-NDEPHWFRSA-N 1 0 457.618 4.304 50 0 JIAARO CC[NH+]1CCC(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2-c2ccc(C)cc2C)CC1 ZINC000011540437 555786280 /nfs/dbraw/zinc/78/62/80/555786280.db2.gz FDIHWSGKDIQUGZ-UHFFFAOYSA-N 1 0 484.691 4.373 50 0 JIAARO COCCN1C(=O)c2ccccc2[C@H](C(=O)NCCC[N@H+]2C[C@H](C)C[C@H](C)C2)[C@H]1c1cccs1 ZINC000020508119 555792109 /nfs/dbraw/zinc/79/21/09/555792109.db2.gz LWKMNJOHRZCBPE-QPNVDGBVSA-N 1 0 483.678 4.159 50 0 JIAARO O=C(COc1ccccc1)Nc1ccc(N2CCC([NH2+]CCc3cn4ccsc4n3)CC2)cc1 ZINC000011785085 555816968 /nfs/dbraw/zinc/81/69/68/555816968.db2.gz FSIJDOVNYBOEAC-UHFFFAOYSA-N 1 0 475.618 4.214 50 0 JIAARO O=C1N(Cc2cccnc2)C(=O)C2(CC[NH+](Cc3cc(F)ccc3F)CC2)N1CCc1ccccc1 ZINC000014532332 555819999 /nfs/dbraw/zinc/81/99/99/555819999.db2.gz FGWAEMUYCLYJPO-UHFFFAOYSA-N 1 0 490.554 4.402 50 0 JIAARO CN(Cc1ccccc1)C(=O)c1nn(C)c2c1C[C@H]([NH2+]Cc1nc(-c3ccccc3)cs1)CC2 ZINC000014533536 555821672 /nfs/dbraw/zinc/82/16/72/555821672.db2.gz QNEYSMTUJNRBGM-OAQYLSRUSA-N 1 0 471.630 4.463 50 0 JIAARO Cn1nc(C(=O)N2CCc3ccccc3C2)c2c1CC[C@@H]([N@H+]1CC=C(c3ccccc3)CC1)C2 ZINC000014534769 555823697 /nfs/dbraw/zinc/82/36/97/555823697.db2.gz QQWBGXCLUMXGJB-RUZDIDTESA-N 1 0 452.602 4.265 50 0 JIAARO CC(C)CN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CC[NH+](Cc1cnn(-c3ccccc3)c1)CC2 ZINC000014538566 555828299 /nfs/dbraw/zinc/82/82/99/555828299.db2.gz CXYPLOPKZWXTJE-UHFFFAOYSA-N 1 0 497.643 4.295 50 0 JIAARO COc1cccc(C(=O)N[C@H](C)c2nnc3n2CC[N@@H+](Cc2ccccc2-c2ccco2)CC3)c1 ZINC000011814040 555829605 /nfs/dbraw/zinc/82/96/05/555829605.db2.gz UBWHDZQOMBWJPM-LJQANCHMSA-N 1 0 471.561 4.096 50 0 JIAARO CC(C)[C@@H](NC(=O)c1ccccn1)c1nnc2n1CC[N@@H+](Cc1ccc3c(c1)Cc1ccccc1-3)CC2 ZINC000011814700 555829913 /nfs/dbraw/zinc/82/99/13/555829913.db2.gz LFTMKNJRZKLVKR-MUUNZHRXSA-N 1 0 492.627 4.430 50 0 JIAARO CN(C)C(=O)c1nn(Cc2ccccc2)c2c1C[C@@H]([NH2+]Cc1nc(-c3ccccc3)cs1)CC2 ZINC000014540873 555831124 /nfs/dbraw/zinc/83/11/24/555831124.db2.gz GUQDSTJFCSUTSD-NRFANRHFSA-N 1 0 471.630 4.404 50 0 JIAARO COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCC(C[N@@H+]2CCc3ccccc3C2)CC1 ZINC000020581337 555834901 /nfs/dbraw/zinc/83/49/01/555834901.db2.gz BJZGBQPOXDLUEZ-UHFFFAOYSA-N 1 0 481.618 4.118 50 0 JIAARO O=c1c2c(ncn1CCc1ccccn1)sc1c2CC[C@H]([NH2+]Cc2cc(F)ccc2F)C1 ZINC000014998340 555842920 /nfs/dbraw/zinc/84/29/20/555842920.db2.gz DKOSCAMAUXDPDS-SFHVURJKSA-N 1 0 452.530 4.021 50 0 JIAARO OC[C@@H]1CCCC[N@@H+]1Cc1ccc2c(c1)CN(Cc1cccn1-c1ccc(Cl)cn1)CCO2 ZINC000011881811 555850292 /nfs/dbraw/zinc/85/02/92/555850292.db2.gz WEJNKRFBAPXTHA-DEOSSOPVSA-N 1 0 467.013 4.267 50 0 JIAARO COc1cc2cc(C[NH2+]Cc3c(C)nn(C)c3C)c(=O)n(CC3CCCCC3)c2cc1OC ZINC000011966100 555872001 /nfs/dbraw/zinc/87/20/01/555872001.db2.gz YTZWPAMXVNWQRL-UHFFFAOYSA-N 1 0 452.599 4.239 50 0 JIAARO Cc1ccc(C)c(C[NH+]2CCC(O)(c3ccc4oc(C(=O)NC[C@@H]5CCCO5)cc4c3)CC2)c1 ZINC000011973371 555874929 /nfs/dbraw/zinc/87/49/29/555874929.db2.gz LQLFUQJEGUEFOI-DEOSSOPVSA-N 1 0 462.590 4.442 50 0 JIAARO CC[C@]1(C2CC[NH+](Cc3cc(C)ccc3C)CC2)NC(=O)N(C[C@H]2COc3ccccc3O2)C1=O ZINC000011976548 555875897 /nfs/dbraw/zinc/87/58/97/555875897.db2.gz SDHFLNXNDCPISI-NEKDWFFYSA-N 1 0 477.605 4.056 50 0 JIAARO O=C([C@H]1CC12CC[NH+](Cc1cccn1-c1ncccn1)CC2)N1CC=C(c2ccccc2)CC1 ZINC000011996373 555878524 /nfs/dbraw/zinc/87/85/24/555878524.db2.gz BYNJACOYSOMDDQ-RUZDIDTESA-N 1 0 453.590 4.185 50 0 JIAARO Clc1ccc2cc(C[NH2+]CCCN3CCOCC3)c(OCCOc3ccccc3)nc2c1 ZINC000012038843 555891600 /nfs/dbraw/zinc/89/16/00/555891600.db2.gz DDWCIRNXTRNKDX-UHFFFAOYSA-N 1 0 455.986 4.158 50 0 JIAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)c1cnn(-c2nccc(-c3ccccc3C(F)(F)F)n2)c1C1CC1 ZINC000012048487 555895737 /nfs/dbraw/zinc/89/57/37/555895737.db2.gz RTUPWDBBNSAOTK-QGZVFWFLSA-N 1 0 484.526 4.440 50 0 JIAARO O=C(CNC(=O)C[N@@H+](Cc1ccc(F)cc1)C1CCCCC1)Nc1ccccc1Br ZINC000015483817 555911116 /nfs/dbraw/zinc/91/11/16/555911116.db2.gz KMZASHSBRNMCLS-UHFFFAOYSA-N 1 0 476.390 4.478 50 0 JIAARO CCC(=O)N[C@@H](c1nnc2n1CC[N@@H+](Cc1ccc(N(C)c3ccccc3)cc1)CC2)C(C)C ZINC000012132863 555912323 /nfs/dbraw/zinc/91/23/23/555912323.db2.gz RADLQFIFSDMRQZ-AREMUKBSSA-N 1 0 460.626 4.328 50 0 JIAARO C[NH+](C)CCCN(C(=O)CCS(=O)(=O)c1ccccc1)c1nc2c(cccc2Cl)s1 ZINC000012141000 555920440 /nfs/dbraw/zinc/92/04/40/555920440.db2.gz MSMCJGSZQVVNSV-UHFFFAOYSA-N 1 0 466.028 4.098 50 0 JIAARO CCOC(=O)N1CC[NH+](C2CCN(c3cccc(NC(=O)CCCc4ccccc4)c3)CC2)CC1 ZINC000012149837 555921970 /nfs/dbraw/zinc/92/19/70/555921970.db2.gz VISUXKKDTVEDHK-UHFFFAOYSA-N 1 0 478.637 4.391 50 0 JIAARO CSCC[NH2+][C@@H]1CCc2c(sc3ncn(Cc4cccc(C(F)(F)F)c4)c(=O)c23)C1 ZINC000012149803 555922017 /nfs/dbraw/zinc/92/20/17/555922017.db2.gz MIHJRXJPYHIGJH-OAHLLOKOSA-N 1 0 453.555 4.335 50 0 JIAARO COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)NC[C@@H]3CCC[N@@H+](C(C)C)C3)c21 ZINC000012152481 555926416 /nfs/dbraw/zinc/92/64/16/555926416.db2.gz XFNJQCPEWBXRKR-FQEVSTJZSA-N 1 0 483.657 4.052 50 0 JIAARO O=C(NCCC[NH+]1CCN(c2ccc(F)cc2)CC1)c1noc2c1CSc1ccccc1-2 ZINC000015673974 555932958 /nfs/dbraw/zinc/93/29/58/555932958.db2.gz QYRQEKPWDXQMQU-UHFFFAOYSA-N 1 0 452.555 4.029 50 0 JIAARO CN(C(=O)c1ccn(C)n1)[C@H](Cc1ccccc1)C1CC[NH+](Cc2ccc(F)c(F)c2)CC1 ZINC000012166630 555933167 /nfs/dbraw/zinc/93/31/67/555933167.db2.gz FWRKLOFZPMYLOV-RUZDIDTESA-N 1 0 452.549 4.294 50 0 JIAARO Cc1cc2c(cc3n2C[C@](C)(C(=O)NC2CCCCCC2)N(CC[NH+]2CCCCCC2)C3=O)o1 ZINC000015675929 555935418 /nfs/dbraw/zinc/93/54/18/555935418.db2.gz RALBBZBIRPWXHK-HHHXNRCGSA-N 1 0 468.642 4.472 50 0 JIAARO Cc1ccc(C)c(C[NH+]2CCN(c3cccc4c3C(=O)N([C@H](C)c3nccs3)C4=O)CC2)c1 ZINC000012243150 555946395 /nfs/dbraw/zinc/94/63/95/555946395.db2.gz GGJXQUHCARVNCY-LJQANCHMSA-N 1 0 460.603 4.439 50 0 JIAARO Cc1nn(-c2ccc(Cl)cc2)cc1-c1noc(C(=O)NCC[C@H](C)[NH+]2CCCCCC2)n1 ZINC000015729781 555970621 /nfs/dbraw/zinc/97/06/21/555970621.db2.gz TXMSSADQXFCUSA-INIZCTEOSA-N 1 0 456.978 4.269 50 0 JIAARO Cc1oc(-c2ccc(C(=O)NCCCN3CC[NH+](C)CC3)cc2)nc1CSc1ccccc1 ZINC000022936590 555989441 /nfs/dbraw/zinc/98/94/41/555989441.db2.gz FYAYZRMXJKAYLA-UHFFFAOYSA-N 1 0 464.635 4.310 50 0 JIAARO CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC[C@@H](c3ccco3)[NH+]3CCCCC3)cc2)cc1 ZINC000012521102 555992329 /nfs/dbraw/zinc/99/23/29/555992329.db2.gz QDBVDKRILFNIJA-DEOSSOPVSA-N 1 0 497.617 4.436 50 0 JIAARO O=C(NCC[NH+]1CCC(Cc2ccccc2)CC1)[C@@H]1Cc2ccccc2N1C(=O)c1ccccc1 ZINC000015774038 555992447 /nfs/dbraw/zinc/99/24/47/555992447.db2.gz QHKOYRFFLACPIL-NDEPHWFRSA-N 1 0 467.613 4.329 50 0 JIAARO CCn1c(C[NH2+][C@@H](C)c2ccc3ccccc3c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000012532441 556002732 /nfs/dbraw/zinc/00/27/32/556002732.db2.gz HNDLAHOZGGWNJK-IBGZPJMESA-N 1 0 478.618 4.081 50 0 JIAARO CC[NH+]1CCN([C@H](c2cccc(Cl)c2)c2c(O)cc(C)n(Cc3ccc(OC)cc3)c2=O)CC1 ZINC000023086474 556007459 /nfs/dbraw/zinc/00/74/59/556007459.db2.gz UTOBQRCINCGUMV-AREMUKBSSA-N 1 0 482.024 4.300 50 0 JIAARO COc1ccc(-c2nn3c(nc(C)cc3N3CC[NH+](Cc4ccccc4)CC3)c2C)cc1OC ZINC000023118843 556012474 /nfs/dbraw/zinc/01/24/74/556012474.db2.gz AIBQBOCVXNJENN-UHFFFAOYSA-N 1 0 457.578 4.353 50 0 JIAARO C[NH+]1CCC2(CC1)C[C@@H](NC(=O)CSc1nccn1-c1cccc(F)c1)c1ccccc1O2 ZINC000012540579 556014297 /nfs/dbraw/zinc/01/42/97/556014297.db2.gz CMQIJKKYGTWAOD-OAQYLSRUSA-N 1 0 466.582 4.208 50 0 JIAARO O=C(NCCc1nnc2n1CC[N@@H+](Cc1ccc(OCc3ccccc3)cc1)CC2)C1CCCCC1 ZINC000023128975 556018140 /nfs/dbraw/zinc/01/81/40/556018140.db2.gz ZJXFWTXCCRUBCM-UHFFFAOYSA-N 1 0 487.648 4.154 50 0 JIAARO CN(C)c1cccc(NC(=O)CC[C@H]2C[N@H+](Cc3ccc(Cl)cc3)CC[C@H]2N2CCOCC2)c1 ZINC000023130746 556019756 /nfs/dbraw/zinc/01/97/56/556019756.db2.gz WGEGHQQIPZRSJK-BKMJKUGQSA-N 1 0 485.072 4.348 50 0 JIAARO CC[NH+](CC)CCCn1c(=O)c2ccccc2nc1SCC(=O)Nc1cc(C(C)(C)C)no1 ZINC000023327630 556041753 /nfs/dbraw/zinc/04/17/53/556041753.db2.gz NICWYXXJAKTTHH-UHFFFAOYSA-N 1 0 471.627 4.145 50 0 JIAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)[C@@H](C)C1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 ZINC000015868581 556045695 /nfs/dbraw/zinc/04/56/95/556045695.db2.gz LWMXCQOFZGXXDH-NZQKXSOJSA-N 1 0 452.643 4.427 50 0 JIAARO CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC[C@@H](c3ccccc3)[NH+]3CCCC3)c2)cc1 ZINC000012738842 556107152 /nfs/dbraw/zinc/10/71/52/556107152.db2.gz FGARALGVTAZYHN-SANMLTNESA-N 1 0 493.629 4.453 50 0 JIAARO O=C1Nc2ccc(Cl)cc2[C@@]12[NH2+][C@H](Cc1ccccc1)[C@H]1C(=O)N(C3CCCCCC3)C(=O)[C@H]12 ZINC000016010130 556109450 /nfs/dbraw/zinc/10/94/50/556109450.db2.gz GUNBQMLEIIYJJG-LAWREARLSA-N 1 0 477.992 4.026 50 0 JIAARO C[NH+]1CCC(N(Cc2ccco2)S(=O)(=O)c2cc(Br)ccc2Br)CC1 ZINC000024777158 556155107 /nfs/dbraw/zinc/15/51/07/556155107.db2.gz DJVFBSVRLSVLKO-UHFFFAOYSA-N 1 0 492.233 4.090 50 0 JIAARO O=C(Cc1cccc2ccccc21)NCC(=O)N1CCC[N@@H+](Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000024840328 556160050 /nfs/dbraw/zinc/16/00/50/556160050.db2.gz IABFOABGRUCLHL-UHFFFAOYSA-N 1 0 483.534 4.252 50 0 JIAARO COc1cn(-c2cccc(C(F)(F)F)c2)nc1C(=O)NC[C@@H](c1ccc(OC)cc1)[NH+]1CCCC1 ZINC000024968289 556165619 /nfs/dbraw/zinc/16/56/19/556165619.db2.gz UZWXJLCIJPAESF-NRFANRHFSA-N 1 0 488.510 4.475 50 0 JIAARO Cc1cc(O)c([C@@H](c2ccccc2)[NH+]2CCN(c3ccccc3)CC2)c(=O)n1Cc1ccccn1 ZINC000016993755 556197922 /nfs/dbraw/zinc/19/79/22/556197922.db2.gz OMDQYLFFQBSYNW-MUUNZHRXSA-N 1 0 466.585 4.217 50 0 JIAARO O=C(NC[C@@H](c1cccs1)[NH+]1CCCC1)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 ZINC000025384191 556210816 /nfs/dbraw/zinc/21/08/16/556210816.db2.gz YAJDQLUCXLKPQY-NRFANRHFSA-N 1 0 473.595 4.255 50 0 JIAARO C[NH+](C)CCCN(Cc1ccccc1)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 ZINC000013061466 556256583 /nfs/dbraw/zinc/25/65/83/556256583.db2.gz SRHVMAMFNWLFOE-UHFFFAOYSA-N 1 0 477.630 4.032 50 0 JIAARO C[NH+](C)CCCNC(=O)/C(=C/c1cn(-c2ccccc2)nc1-c1cccs1)NC(=O)c1ccccc1 ZINC000027024854 556272228 /nfs/dbraw/zinc/27/22/28/556272228.db2.gz OWTGNCMOMMUHEB-CLCOLTQESA-N 1 0 499.640 4.440 50 0 JIAARO COc1ccc(-n2ccc(=O)c(C(=O)NC[C@H](c3ccc(C(C)(C)C)cc3)[NH+]3CCCC3)n2)cc1 ZINC000028292787 556329260 /nfs/dbraw/zinc/32/92/60/556329260.db2.gz UQBYMDLYEQWUSY-XMMPIXPASA-N 1 0 474.605 4.106 50 0 JIAARO Cc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)NC[C@H](c2ccccc2)[NH+](C)C)c1 ZINC000028957082 556344461 /nfs/dbraw/zinc/34/44/61/556344461.db2.gz VDFZCEHBMINOHK-XMMPIXPASA-N 1 0 451.592 4.137 50 0 JIAARO Cc1ccc(N2C(=O)C[C@@H](N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)C2=O)c(C)c1 ZINC000019720557 556361801 /nfs/dbraw/zinc/36/18/01/556361801.db2.gz KJVVIVGXRPKASJ-AREMUKBSSA-N 1 0 453.586 4.343 50 0 JIAARO CC1CCN(S(=O)(=O)c2ccc3nc(N4CC[NH+](C5CCCCC5)CC4)ccc3c2)CC1 ZINC000032943552 556555663 /nfs/dbraw/zinc/55/56/63/556555663.db2.gz HFGREMSIGNTUSP-UHFFFAOYSA-N 1 0 456.656 4.110 50 0 JIAARO Clc1ccc(Cn2ncc3c2ncnc3N2CC[NH+](CCOc3ccc(Cl)cc3)CC2)cc1 ZINC000054360507 569589927 /nfs/dbraw/zinc/58/99/27/569589927.db2.gz IGKJIQWHHHWOJY-UHFFFAOYSA-N 1 0 483.403 4.382 50 0 JIAARO c1ncn(-c2ccccc2C[NH2+]Cc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCO3)n1 ZINC000055074470 569590608 /nfs/dbraw/zinc/59/06/08/569590608.db2.gz OVQYWHSILLPRCS-UHFFFAOYSA-N 1 0 450.502 4.139 50 0 JIAARO Cc1c(CN2CCOc3ccc(C[NH+]4CCC(OCc5ccccc5)CC4)cc3C2)cnn1C ZINC000055154581 569591104 /nfs/dbraw/zinc/59/11/04/569591104.db2.gz CBSJZOPPWSHZKG-UHFFFAOYSA-N 1 0 460.622 4.304 50 0 JIAARO O=C(c1cc2nc(C(F)F)cc(C(F)F)n2n1)N1CC[NH+](C23CC4CC(CC(C4)C2)C3)CC1 ZINC000008455269 569591558 /nfs/dbraw/zinc/59/15/58/569591558.db2.gz BFGZMEUUIWXPEC-UHFFFAOYSA-N 1 0 465.495 4.331 50 0 JIAARO COC(=O)c1ccc(N2CC[NH+](Cc3ccccc3)CC2)c(NC(=O)COc2cccc(C)c2)c1 ZINC000057222844 569594727 /nfs/dbraw/zinc/59/47/27/569594727.db2.gz MBAOTTOPHIKZRK-UHFFFAOYSA-N 1 0 473.573 4.121 50 0 JIAARO COC(=O)c1ccc(N2CC[NH+](Cc3ccccc3)CC2)c(NC(=O)c2ccc(OC)c(OC)c2)c1 ZINC000057222801 569594731 /nfs/dbraw/zinc/59/47/31/569594731.db2.gz DZMMJFPZLJDMBZ-UHFFFAOYSA-N 1 0 489.572 4.065 50 0 JIAARO Cc1ccc(C(=O)Nc2ccc3c(c2)nc(CC[NH+]2CCN(c4ccccc4)CC2)n3C)cc1 ZINC000057264325 569594931 /nfs/dbraw/zinc/59/49/31/569594931.db2.gz QKTIDJOEGHZCPP-UHFFFAOYSA-N 1 0 453.590 4.499 50 0 JIAARO C[C@@H]([NH2+][C@@H](C)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)c1ccccc1 ZINC000057315223 569596987 /nfs/dbraw/zinc/59/69/87/569596987.db2.gz JYLIYMKGLDOENW-SJORKVTESA-N 1 0 450.004 4.192 50 0 JIAARO Cn1cccc1[C@@H]1CCCN1CC(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000057335935 569599038 /nfs/dbraw/zinc/59/90/38/569599038.db2.gz DBKZCKTYJSNOJD-MHZLTWQESA-N 1 0 457.622 4.123 50 0 JIAARO Cn1cccc1[C@H]1CCCN1CC(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000057335938 569599075 /nfs/dbraw/zinc/59/90/75/569599075.db2.gz DBKZCKTYJSNOJD-HHHXNRCGSA-N 1 0 457.622 4.123 50 0 JIAARO Cc1ccc(NC(=O)c2nnc(CSCC(=O)NC3CC[NH+](Cc4ccccc4)CC3)s2)cc1 ZINC000032987084 569609295 /nfs/dbraw/zinc/60/92/95/569609295.db2.gz LRQDSIFRVWAWLU-UHFFFAOYSA-N 1 0 495.674 4.113 50 0 JIAARO C[N@H+](CCNC(=O)CCCn1c(=O)c2cccn2c2ccc(Br)cc21)C1CCCCC1 ZINC000033332060 569624622 /nfs/dbraw/zinc/62/46/22/569624622.db2.gz PNEYZMAPBDWEFO-UHFFFAOYSA-N 1 0 487.442 4.178 50 0 JIAARO CN(CC(=O)NCCC[NH+]1CCCCCC1)c1nn2c(nc(-c3ccccc3)c2NC(C)(C)C)s1 ZINC000064704448 569624990 /nfs/dbraw/zinc/62/49/90/569624990.db2.gz KKYKAPPWFBLXMI-UHFFFAOYSA-N 1 0 497.713 4.487 50 0 JIAARO Cc1cc(C)c2c(n1)SCCN2C(=O)Nc1cccc(C(=O)NCC[NH+]2CCCCCC2)c1 ZINC000064817000 569634011 /nfs/dbraw/zinc/63/40/11/569634011.db2.gz YIBMFGSUGBRQNH-UHFFFAOYSA-N 1 0 467.639 4.448 50 0 JIAARO CCC[NH+]1CCN(C(=O)c2cccc(NC(=O)N3CCSc4nc(C)cc(C)c43)c2)CC1 ZINC000064817017 569634080 /nfs/dbraw/zinc/63/40/80/569634080.db2.gz HMNJWEKESWVQGC-UHFFFAOYSA-N 1 0 453.612 4.010 50 0 JIAARO CC[N@H+](CCCNC(=O)C1CCN(c2cc(-c3ccccc3)ncn2)CC1)Cc1ccccc1 ZINC000064872560 569640743 /nfs/dbraw/zinc/64/07/43/569640743.db2.gz UQRFEDLJLUUAFR-UHFFFAOYSA-N 1 0 457.622 4.388 50 0 JIAARO COc1ccc(OC)c(C[N@@H+]2CCCN(c3ccc(NC(=O)c4ccc(F)cc4F)cn3)CC2)c1 ZINC000034681908 569643605 /nfs/dbraw/zinc/64/36/05/569643605.db2.gz DEEJPWVJLUTNBK-UHFFFAOYSA-N 1 0 482.531 4.342 50 0 JIAARO COc1cccc(N2CC[NH+](C[C@@H]3CN(C(=O)C(C)(C)C)C[C@@H]3c3cccc(F)c3)CC2)c1 ZINC000034698452 569647821 /nfs/dbraw/zinc/64/78/21/569647821.db2.gz ZMVKVXQDYBYHMZ-PXDATVDWSA-N 1 0 453.602 4.245 50 0 JIAARO Cc1ccccc1[C@@H]1c2ccsc2CC[N@H+]1CCC(=O)N1CCN(C(=O)CC(C)C)[C@H](C)C1 ZINC000034830284 569663878 /nfs/dbraw/zinc/66/38/78/569663878.db2.gz NJAWSBSUFJETEB-JIPXPUAJSA-N 1 0 467.679 4.500 50 0 JIAARO CCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CC[NH+](CC)CC1)Cc1ccc(OC)cc1 ZINC000034836518 569665775 /nfs/dbraw/zinc/66/57/75/569665775.db2.gz FWLOFMNDQNJDLJ-UHFFFAOYSA-N 1 0 465.617 4.492 50 0 JIAARO CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1CN(Cc1ccc2c(c1)OCO2)C1CC1 ZINC000034836965 569666378 /nfs/dbraw/zinc/66/63/78/569666378.db2.gz AIUGEUKTYZHBCJ-UHFFFAOYSA-N 1 0 487.648 4.470 50 0 JIAARO COc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)N3CCC[C@H](C)C3)c2)[NH+]2CCCCC2)cc1 ZINC000034896223 569669498 /nfs/dbraw/zinc/66/94/98/569669498.db2.gz SDUWTQOIJWANBQ-LVXARBLLSA-N 1 0 499.677 4.073 50 0 JIAARO O=C(NCC[NH+]1CCCCC1)C1CCN(c2nc3ccccc3n2CC2CCCCC2)CC1 ZINC000034906516 569670922 /nfs/dbraw/zinc/67/09/22/569670922.db2.gz RPWDSHGMBWVVLT-UHFFFAOYSA-N 1 0 451.659 4.435 50 0 JIAARO CC[NH+]1CCC2(CC1)N=C(SCC(=O)Nc1cccc(C)c1)C(c1ccc(OC)cc1)=N2 ZINC000035372522 569683111 /nfs/dbraw/zinc/68/31/11/569683111.db2.gz OHSRIVXSGNJLJK-UHFFFAOYSA-N 1 0 450.608 4.389 50 0 JIAARO CC[NH+]1CCC2(CC1)N=C(SCC(=O)Nc1ccc(OC)cc1)C(c1ccc(C)cc1)=N2 ZINC000035372892 569683207 /nfs/dbraw/zinc/68/32/07/569683207.db2.gz NLKXQXCQXZOLOD-UHFFFAOYSA-N 1 0 450.608 4.389 50 0 JIAARO CCOc1ccc(NC(=O)CSC2=NC3(CC[NH+](CC)CC3)N=C2c2ccccc2)cc1 ZINC000035372977 569683517 /nfs/dbraw/zinc/68/35/17/569683517.db2.gz DRRCMSKREDRNLS-UHFFFAOYSA-N 1 0 450.608 4.470 50 0 JIAARO Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccccc2)[C@]2(c3ccccc3NC2=O)[C@@H]2CCC[N@@H+]21 ZINC000035374617 569684208 /nfs/dbraw/zinc/68/42/08/569684208.db2.gz JOPUQPAPCXEEHS-MSCJQJAMSA-N 1 0 463.537 4.010 50 0 JIAARO Cc1ccc(-n2cc(C3=CCN(CC(=O)NC4CC[NH+](Cc5ccccc5)CC4)CC3)cn2)cc1 ZINC000035403829 569691398 /nfs/dbraw/zinc/69/13/98/569691398.db2.gz BTSGIVVDPWLVPY-UHFFFAOYSA-N 1 0 469.633 4.051 50 0 JIAARO CC[NH+]1CCN(c2ccc(F)cc2[C@H](C)NC(=O)CCn2c(-c3ccc(C)cc3)n[nH]c2=S)CC1 ZINC000068822576 569692452 /nfs/dbraw/zinc/69/24/52/569692452.db2.gz XMMUKWIXHKOORG-IBGZPJMESA-N 1 0 496.656 4.465 50 0 JIAARO C[C@H]1CCC[N@H+](Cc2ccc(CNC(=O)Cc3csc(NC(=O)Cc4cccs4)n3)cc2)C1 ZINC000069615434 569693534 /nfs/dbraw/zinc/69/35/34/569693534.db2.gz MRQXJKUGBKBBAQ-SFHVURJKSA-N 1 0 482.675 4.477 50 0 JIAARO Cc1cc(C[NH+]2CCSCC2)ccc1NC(=O)CCNC(=O)c1cc(F)ccc1Br ZINC000070010123 569694741 /nfs/dbraw/zinc/69/47/41/569694741.db2.gz OMOFPWANXQMABA-UHFFFAOYSA-N 1 0 494.430 4.204 50 0 JIAARO CCOC(=O)C1CC[NH+]([C@@H](c2ccccc2)c2c(O)cc(C)n(Cc3ccccc3)c2=O)CC1 ZINC000035509582 569697946 /nfs/dbraw/zinc/69/79/46/569697946.db2.gz CYODSCMAXLYHLM-SANMLTNESA-N 1 0 460.574 4.275 50 0 JIAARO C[C@@]12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)NCc1cccc(C[NH+]2CCCCCC2)c1 ZINC000071845459 569698875 /nfs/dbraw/zinc/69/88/75/569698875.db2.gz DJKDAXBQJGTYOP-LJAQVGFWSA-N 1 0 488.632 4.068 50 0 JIAARO Cc1cccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)N[C@H]3CCC[C@@H]([NH+](C)C)C3)c2)c1 ZINC000095408060 569723090 /nfs/dbraw/zinc/72/30/90/569723090.db2.gz UBVXGHWHQGQKGF-FUHWJXTLSA-N 1 0 450.004 4.052 50 0 JIAARO COc1ccc(C[NH2+]Cc2cnc(C)c3oc(C(=O)c4ccc5c(c4)OCCO5)cc32)cc1OC ZINC000095472232 569723630 /nfs/dbraw/zinc/72/36/30/569723630.db2.gz UKSIHZGVGDSXLU-UHFFFAOYSA-N 1 0 474.513 4.445 50 0 JIAARO COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(Cl)cc3)C[C@@H]1[C@H](C(=O)NCCC(C)C)C2 ZINC000035911139 569726377 /nfs/dbraw/zinc/72/63/77/569726377.db2.gz IJDNGSDGRNZCKZ-ILBGXUMGSA-N 1 0 456.030 4.374 50 0 JIAARO CCc1cc(N2CC[NH+](Cc3ccccc3)CC2)nc(SCc2ccc(C(=O)NC(C)C)o2)n1 ZINC000095925361 569729957 /nfs/dbraw/zinc/72/99/57/569729957.db2.gz FFVDICZKDSWOEM-UHFFFAOYSA-N 1 0 479.650 4.385 50 0 JIAARO O[C@@H](COCc1ccco1)C[N@H+](Cc1c(-c2ccccc2)noc1N1CCSCC1)C1CC1 ZINC000036249948 569758148 /nfs/dbraw/zinc/75/81/48/569758148.db2.gz YIBZFOSWBPWYNQ-OAQYLSRUSA-N 1 0 469.607 4.030 50 0 JIAARO CCOC[C@@H](O)C[N@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1 ZINC000036316005 569761974 /nfs/dbraw/zinc/76/19/74/569761974.db2.gz VNMHTIHFESXRQI-QFIPXVFZSA-N 1 0 453.583 4.034 50 0 JIAARO CCc1nc(C)nc(N2CC[NH+](C[C@@H](O)Cc3ccccc3)CC2)c1Cc1c(F)cccc1Cl ZINC000036340857 569763978 /nfs/dbraw/zinc/76/39/78/569763978.db2.gz GSHKNAWEKWXRGS-NRFANRHFSA-N 1 0 483.031 4.456 50 0 JIAARO CC[C@H](C)[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F)C[C@H](O)CN1CCOCC1 ZINC000036342021 569765126 /nfs/dbraw/zinc/76/51/26/569765126.db2.gz TUKSJYNWNQFHFY-XUZZJYLKSA-N 1 0 496.627 4.406 50 0 JIAARO CCCOc1ccc(N2C(=O)C[C@@H](NCCC[NH+]3CCC(Cc4ccccc4)CC3)C2=O)cc1 ZINC000100824191 569771709 /nfs/dbraw/zinc/77/17/09/569771709.db2.gz YJJZISSFKQBPLI-AREMUKBSSA-N 1 0 463.622 4.042 50 0 JIAARO CC[NH+](CC)CCNC(=O)c1cccc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)c1 ZINC000036393470 569774682 /nfs/dbraw/zinc/77/46/82/569774682.db2.gz VHQCHYOZCBFKHH-UHFFFAOYSA-N 1 0 477.584 4.214 50 0 JIAARO COc1ccc([C@@H]2[C@@H](O)C(c3c[nH]c4ccccc43)=NN2C(=O)C[NH2+][C@H](C)c2cccs2)cc1 ZINC000036446965 569775910 /nfs/dbraw/zinc/77/59/10/569775910.db2.gz NHVDFVQMDKPIRJ-MYFBNQOLSA-N 1 0 474.586 4.237 50 0 JIAARO C[NH+](C)CCNc1nc2nn(-c3ccc(Cl)c(Cl)c3)c(N)c2c(-c2ccccc2F)n1 ZINC000037360182 569784098 /nfs/dbraw/zinc/78/40/98/569784098.db2.gz LFPNQEQADKRYCS-UHFFFAOYSA-N 1 0 460.344 4.484 50 0 JIAARO COc1ccc(-n2nc3nc(NCC[NH+]4CCCC4)nc(-c4ccc(F)c(Cl)c4)c3c2N)cc1 ZINC000037361638 569784161 /nfs/dbraw/zinc/78/41/61/569784161.db2.gz MSPWGINHEZSCFW-UHFFFAOYSA-N 1 0 481.963 4.374 50 0 JIAARO COCCN(C[C@@H]1C[N@H+](Cc2cccc(C(F)(F)F)c2)C[C@@H]1c1cccc(F)c1)C(=O)COC ZINC000037523679 569792925 /nfs/dbraw/zinc/79/29/25/569792925.db2.gz YMUBPHOVVWBRNV-NZQKXSOJSA-N 1 0 482.518 4.182 50 0 JIAARO Cc1ccc(NC(=O)NC2CCN(c3ccccc3C(=O)N3CC[NH+](C4CCCC4)CC3)CC2)cc1 ZINC000037524959 569793444 /nfs/dbraw/zinc/79/34/44/569793444.db2.gz BMGDQLUWNDOPRI-UHFFFAOYSA-N 1 0 489.664 4.486 50 0 JIAARO Cc1nn(-c2ccc(F)cc2)c(Oc2ccc(F)cc2)c1CCC(=O)NCC[NH+]1CCCC1 ZINC000037546978 569794478 /nfs/dbraw/zinc/79/44/78/569794478.db2.gz QEEABOVPKBZNPK-UHFFFAOYSA-N 1 0 454.521 4.396 50 0 JIAARO O=C(NCC[NH+]1CCCC1)c1cc2scc(Br)c2n1CCOc1ccccc1 ZINC000037587829 569796690 /nfs/dbraw/zinc/79/66/90/569796690.db2.gz RXLJPHVQUCVWRX-UHFFFAOYSA-N 1 0 462.413 4.370 50 0 JIAARO CCn1c(C[NH2+][C@@H](c2cccs2)C(C)(C)C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000040155752 569821048 /nfs/dbraw/zinc/82/10/48/569821048.db2.gz GGFFWAWGDGZCON-QFIPXVFZSA-N 1 0 476.668 4.016 50 0 JIAARO O=C(COc1ccccc1C(=O)NC1CC[NH+](Cc2ccccc2)CC1)Nc1ccccc1F ZINC000040160870 569822686 /nfs/dbraw/zinc/82/26/86/569822686.db2.gz XVZXIAZXXBJOLK-UHFFFAOYSA-N 1 0 461.537 4.238 50 0 JIAARO C[C@H]([NH2+][C@@H](C)c1ccc(Br)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 ZINC000040161543 569822764 /nfs/dbraw/zinc/82/27/64/569822764.db2.gz CDWMYOUYECQSKD-IRXDYDNUSA-N 1 0 494.455 4.302 50 0 JIAARO Cc1cccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=C3SC=C(CC(=O)NC4CC[NH+](C)CC4)N32)c1 ZINC000102941190 569829636 /nfs/dbraw/zinc/82/96/36/569829636.db2.gz RUCSTHNUZCUKFB-XMMPIXPASA-N 1 0 482.650 4.122 50 0 JIAARO O=C(NCc1cccnc1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](CCc3ccccc3)C[C@H]12 ZINC000104917139 569847124 /nfs/dbraw/zinc/84/71/24/569847124.db2.gz RHMBWQDSBGBJGS-AOYPEHQESA-N 1 0 494.561 4.322 50 0 JIAARO CC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1C)C[C@H](O)COCc1ccco1 ZINC000105003877 569849427 /nfs/dbraw/zinc/84/94/27/569849427.db2.gz IMKSQKYNHQRJTC-XUZZJYLKSA-N 1 0 498.645 4.054 50 0 JIAARO O=C(NCc1ccccn1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](C3CCCC3)C[C@@H]12 ZINC000169679279 569869579 /nfs/dbraw/zinc/86/95/79/569869579.db2.gz OONLYAQEVINLIU-GGAORHGYSA-N 1 0 458.528 4.022 50 0 JIAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C[C@@H](O)COC(C)C ZINC000169680157 569870255 /nfs/dbraw/zinc/87/02/55/569870255.db2.gz SUSOTSAFUJUOSS-ZJSXRUAMSA-N 1 0 474.667 4.059 50 0 JIAARO CC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1C)C[C@@H](O)Cc1ccccc1 ZINC000169680381 569870484 /nfs/dbraw/zinc/87/04/84/569870484.db2.gz WXCATHIYEHFGLP-UKILVPOCSA-N 1 0 478.658 4.487 50 0 JIAARO COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(F)cc3)C[C@H]1[C@@H](C(=O)NCc1ccccc1)C2 ZINC000230128964 570045255 /nfs/dbraw/zinc/04/52/55/570045255.db2.gz ZEPIMHRPBCUXDU-BDYUSTAISA-N 1 0 459.565 4.014 50 0 JIAARO Cc1[nH]c2ccccc2c1[C@H](O)C[N@@H+]1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O ZINC000239119595 570048898 /nfs/dbraw/zinc/04/88/98/570048898.db2.gz IWSRKBMDBNICSK-CLJLJLNGSA-N 1 0 465.553 4.405 50 0 JIAARO O=C(CN1CCC[C@@H]1[C@H]1CCC[N@H+](Cc2ccccc2)C1)N1CCC(C(=O)Nc2ccccc2)CC1 ZINC000245225574 570054768 /nfs/dbraw/zinc/05/47/68/570054768.db2.gz YJRMUQWVGCWAGH-XTEPFMGCSA-N 1 0 488.676 4.240 50 0 JIAARO CC[NH+]1CCN(C[C@@H](O)CN2CCn3c4ccc(C5CCCCC5)cc4c4c3[C@H]2CCC4)CC1 ZINC000245242267 570058776 /nfs/dbraw/zinc/05/87/76/570058776.db2.gz TWVJVHCTCLPIGE-UFHPHHKVSA-N 1 0 464.698 4.380 50 0 JIAARO CCOC[C@@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1)C(C)C ZINC000245325632 570064440 /nfs/dbraw/zinc/06/44/40/570064440.db2.gz BNTHIQDVVCNFLR-SIKLNZKXSA-N 1 0 481.058 4.014 50 0 JIAARO C[C@H]1CN(C(=O)CN2CCc3sccc3[C@H]2c2ccccc2)CCN1C(=O)Cc1cccs1 ZINC000245326125 570064746 /nfs/dbraw/zinc/06/47/46/570064746.db2.gz DGCMDSNAYMKGAI-AFMDSPMNSA-N 1 0 479.671 4.059 50 0 JIAARO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)[C@H](C1CCCC1)N1CCN(C(=O)c2cccc(Cl)c2)CC1 ZINC000245327009 570065150 /nfs/dbraw/zinc/06/51/50/570065150.db2.gz HUROHIKGGOTJAX-BWKNWUBXSA-N 1 0 489.104 4.037 50 0 JIAARO COc1ccc(OC)c(NC(=O)[C@@H]2C[C@@H](CCSC)[NH2+][C@]23C(=O)Nc2c3cc(Cl)cc2C)c1 ZINC000247942254 570071363 /nfs/dbraw/zinc/07/13/63/570071363.db2.gz UZAGMHTVNWVYRT-SKDDIYDISA-N 1 0 490.025 4.183 50 0 JIAARO COCCN(C[C@@H]1C[N@H+](Cc2cc(OC)cc(OC)c2)C[C@H]1c1cccc(F)c1)C(=O)C(C)C ZINC000248148783 570075424 /nfs/dbraw/zinc/07/54/24/570075424.db2.gz FWTWQTAIOQUQJT-NVQXNPDNSA-N 1 0 472.601 4.190 50 0 JIAARO Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]2[C@@H]2CCC[N@@H+]21 ZINC000248329689 570077755 /nfs/dbraw/zinc/07/77/55/570077755.db2.gz DSURUBCWJNTTIP-GSRZOBFVSA-N 1 0 470.356 4.041 50 0 JIAARO COc1ccc(-c2n[nH]c(C)c2CC(=O)N2CCCC3=C[C@H]4C[C@H](C[N@@H+]5CCCC[C@H]45)[C@@H]32)cc1 ZINC000257198566 570107388 /nfs/dbraw/zinc/10/73/88/570107388.db2.gz CJSFTDVMBWLYJX-MSASXPPRSA-N 1 0 460.622 4.358 50 0 JIAARO O=C(Nc1ccc2c(c1)OCO2)C1CC[NH+](Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1 ZINC000002960465 194181571 /nfs/dbraw/zinc/18/15/71/194181571.db2.gz ZNIDJPSPDLZPEU-UHFFFAOYSA-N 1 0 469.545 4.242 50 0 JIAARO Cc1oc(-c2ccc(Cl)cc2)nc1C[S@@](=O)CC(=O)NCCC[N@@H+](C)C1CCCCC1 ZINC000004034960 194371398 /nfs/dbraw/zinc/37/13/98/194371398.db2.gz RJYPWYYZMZYMIR-HKBQPEDESA-N 1 0 466.047 4.323 50 0 JIAARO CO[C@]1(C)CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCC(Cc5ccccc5)CC4)[C@H]3C[C@@]21O ZINC000009034071 194508130 /nfs/dbraw/zinc/50/81/30/194508130.db2.gz RANIWTSWBUYXQL-NPXULSIJSA-N 1 0 455.639 4.219 50 0 biogenic JIAARO O=C(NCC1CC[NH+](CCc2ccc(F)cc2)CC1)c1ccc(NC(=O)C2=CSCCO2)cc1 ZINC000009738366 194932077 /nfs/dbraw/zinc/93/20/77/194932077.db2.gz DHMMXRLCRNQERX-UHFFFAOYSA-N 1 0 483.609 4.054 50 0 JIAARO O=C(NCC1([NH+]2CCCCC2)CCCCC1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O ZINC000012644067 195073014 /nfs/dbraw/zinc/07/30/14/195073014.db2.gz ZBCIZXNRDOOCSL-VWLOTQADSA-N 1 0 473.617 4.199 50 0 JIAARO COc1ccc([C@@H]2C[C@H]3C[C@@H](COC(=O)c4cc(OC)c(OC)c(OC)c4)CC[N@@H+]3C2)cc1 ZINC000012660255 195080088 /nfs/dbraw/zinc/08/00/88/195080088.db2.gz VEJCWCSDKURLNQ-IOMROCGXSA-N 1 0 455.551 4.146 50 0 biogenic JIAARO COc1cccc([C@H](CNC(=O)[C@@H](NC(=O)c2ccc(Cl)cc2)C(C)C)[NH+]2CCCC2)c1 ZINC000012729659 195098107 /nfs/dbraw/zinc/09/81/07/195098107.db2.gz GVTIRXCNVMOAQV-GOTSBHOMSA-N 1 0 458.002 4.056 50 0 JIAARO COc1ccccc1[C@H](CNC(=O)[C@@H](NC(=O)c1ccc(Cl)cc1)C(C)C)[NH+]1CCCC1 ZINC000012768042 195115299 /nfs/dbraw/zinc/11/52/99/195115299.db2.gz BXEJYXVZHDFCMA-GMAHTHKFSA-N 1 0 458.002 4.056 50 0 JIAARO COc1cc(OC)cc(C(=O)N[C@H](C(=O)NC[C@@H](c2ccccc2Cl)[NH+]2CCCC2)C(C)C)c1 ZINC000012784978 195127021 /nfs/dbraw/zinc/12/70/21/195127021.db2.gz XPKCRQRQKSVRLK-ZEQRLZLVSA-N 1 0 488.028 4.065 50 0 JIAARO COc1cc(OC)cc(C(=O)N[C@@H](C(=O)NC[C@@H](c2ccccc2Cl)[NH+]2CCCC2)C(C)C)c1 ZINC000012784982 195127098 /nfs/dbraw/zinc/12/70/98/195127098.db2.gz XPKCRQRQKSVRLK-BJKOFHAPSA-N 1 0 488.028 4.065 50 0 JIAARO COc1cccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)[NH+]2CCCC2)c1 ZINC000012786392 195128609 /nfs/dbraw/zinc/12/86/09/195128609.db2.gz YWYMOJGLLZYQSZ-RUZDIDTESA-N 1 0 497.592 4.202 50 0 JIAARO COc1cccc([C@H](CNC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)[NH+]2CCCC2)c1 ZINC000012788703 195130132 /nfs/dbraw/zinc/13/01/32/195130132.db2.gz DYUAOJSNLOGNFX-DEOSSOPVSA-N 1 0 470.013 4.154 50 0 JIAARO CC[NH+](CC)[C@H](CNC(=O)Cn1c2cc(-c3ccccc3)nn2c(=O)cc1C)c1ccccc1Cl ZINC000012789869 195130940 /nfs/dbraw/zinc/13/09/40/195130940.db2.gz MKSNVHJZADGQCR-XMMPIXPASA-N 1 0 492.023 4.324 50 0 JIAARO COc1ccccc1[C@@H](CNC(=O)[C@H](NC(=O)c1ccccc1Cl)C(C)C)[NH+]1CCCC1 ZINC000012801459 195139376 /nfs/dbraw/zinc/13/93/76/195139376.db2.gz NYVCDWLSBJUBIQ-FYYLOGMGSA-N 1 0 458.002 4.056 50 0 JIAARO Brc1ccc(-c2csc3ncnc(N4CC[NH+](C[C@H]5CCCO5)CC4)c23)cc1 ZINC000012818975 195148403 /nfs/dbraw/zinc/14/84/03/195148403.db2.gz WJXKYQMDRRBION-QGZVFWFLSA-N 1 0 459.413 4.422 50 0 JIAARO O=C(CC[NH+]1CCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccc(Br)cc1F ZINC000012900888 195177261 /nfs/dbraw/zinc/17/72/61/195177261.db2.gz XCQWKZZLXNKDLY-UHFFFAOYSA-N 1 0 475.284 4.153 50 0 JIAARO Cc1ccc(CCNC(=O)CNC(=S)N2CC[N@H+](Cc3ccc(C)cc3)C3(CCCCC3)C2)cc1 ZINC000020687670 195205496 /nfs/dbraw/zinc/20/54/96/195205496.db2.gz VCXVTNUQSUZBOT-UHFFFAOYSA-N 1 0 492.733 4.357 50 0 JIAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)c1cc(NC(=O)C(C)C)cc2nc(C)n(Cc3ccccc3)c21 ZINC000020774873 195223673 /nfs/dbraw/zinc/22/36/73/195223673.db2.gz IWKOBMFDDZMHNI-JOCHJYFZSA-N 1 0 461.610 4.202 50 0 JIAARO C[C@H](CCNS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)on2)s1)[NH+]1CCCCCC1 ZINC000020978121 195258461 /nfs/dbraw/zinc/25/84/61/195258461.db2.gz GFTDPJWGHKOKIZ-CYBMUJFWSA-N 1 0 451.536 4.355 50 0 JIAARO Cc1nn(-c2ccc(C)cc2)c2c1nc(CCC(=O)Nc1ccc(C[NH+]3CCCCC3)cc1)c(=O)n2C ZINC000021040438 195270741 /nfs/dbraw/zinc/27/07/41/195270741.db2.gz IGOMBLGNNLXWJW-UHFFFAOYSA-N 1 0 498.631 4.293 50 0 JIAARO O=C(c1cc2c(s1)-c1ccc(Cl)cc1S(=O)(=O)C2)N1CCC([NH+]2CCCCC2)CC1 ZINC000021166736 195288738 /nfs/dbraw/zinc/28/87/38/195288738.db2.gz XIFZFRAHCHUHGF-UHFFFAOYSA-N 1 0 465.040 4.446 50 0 JIAARO CCCC[N@H+](CC)CCN1C(=O)c2ccc(-c3ccco3)n2C[C@]1(C)C(=O)NC1CCCC1 ZINC000021364790 195299863 /nfs/dbraw/zinc/29/98/63/195299863.db2.gz VVXJIBDMPCXRTI-AREMUKBSSA-N 1 0 454.615 4.143 50 0 JIAARO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)c1ccc(N2CCCC2=O)cc1 ZINC000058161779 195369135 /nfs/dbraw/zinc/36/91/35/195369135.db2.gz RTOKQGVYIWOPRS-UHFFFAOYSA-N 1 0 454.574 4.388 50 0 JIAARO CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)NCc2ccccc2C[NH+](CC)CC)cc1 ZINC000058328567 195377835 /nfs/dbraw/zinc/37/78/35/195377835.db2.gz FWLYSATVWAQMKT-HXUWFJFHSA-N 1 0 474.671 4.119 50 0 JIAARO O=C1C[C@@H](N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1ccccc1Cl ZINC000096299675 130053063 /nfs/dbraw/zinc/05/30/63/130053063.db2.gz BTUOPULVRLMQFF-XMMPIXPASA-N 1 0 459.977 4.379 50 0 JIAARO CC(C)CC[N@@H+]1CC[C@@H]2[C@H](CCCN2C(=O)Cn2nc(Cc3ccccc3)c3ccccc3c2=O)C1 ZINC000014982460 519654505 /nfs/dbraw/zinc/65/45/05/519654505.db2.gz GDAUVUONALRJHN-UFHPHHKVSA-N 1 0 486.660 4.346 50 0 JIAARO CC(C)[NH+]1CCC(NC(=O)c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)CC1 ZINC000014939351 519672271 /nfs/dbraw/zinc/67/22/71/519672271.db2.gz VTLZLTVGQZMUJC-UHFFFAOYSA-N 1 0 469.529 4.109 50 0 JIAARO CC(=O)Nc1ccc(C[NH+]2CCC3(C[C@H]3C(=O)N(C)CCOc3ccc(C)cc3)CC2)s1 ZINC000014997933 519715558 /nfs/dbraw/zinc/71/55/58/519715558.db2.gz UVLYYBFVXVFRGI-QFIPXVFZSA-N 1 0 455.624 4.154 50 0 JIAARO CCC[NH+]1CCN(Cc2ccc(OCC(=O)Nc3ccc(Br)cc3)c(OC)c2)CC1 ZINC000022791423 519859050 /nfs/dbraw/zinc/85/90/50/519859050.db2.gz CZJBRNZFZZOROV-UHFFFAOYSA-N 1 0 476.415 4.003 50 0 JIAARO CCOC[C@@H](O)C[N@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1 ZINC000036306351 520092547 /nfs/dbraw/zinc/09/25/47/520092547.db2.gz GLCOHEAKIAOAIB-QFIPXVFZSA-N 1 0 453.583 4.034 50 0 JIAARO CCOC[C@H](O)C[N@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(Cl)cc1 ZINC000036305109 520153316 /nfs/dbraw/zinc/15/33/16/520153316.db2.gz OEUOQBDRJOZXIA-OAQYLSRUSA-N 1 0 474.001 4.379 50 0 JIAARO CCCCN(CC)C(=O)c1cc(NS(=O)(=O)c2ccc(C)c(Cl)c2)ccc1N1CC[NH2+]CC1 ZINC000033121315 520469861 /nfs/dbraw/zinc/46/98/61/520469861.db2.gz ZEAIEOJPRJQEEF-UHFFFAOYSA-N 1 0 493.073 4.121 50 0 JIAARO CCN(CC[NH+](CC)CC)C(=O)c1cnn(-c2ncc3c(n2)-c2ccc(OC)cc2CC3)c1C1CC1 ZINC000014996698 520644497 /nfs/dbraw/zinc/64/44/97/520644497.db2.gz KPGIAJBSCFCLNL-UHFFFAOYSA-N 1 0 488.636 4.118 50 0 JIAARO CC[NH+](CC)CCNC(=O)C1CCN(c2cc(C)nc3c(-c4ccc(Cl)cc4)c(C)nn32)CC1 ZINC000008598298 520668698 /nfs/dbraw/zinc/66/86/98/520668698.db2.gz QNFHFOIQBQCKAP-UHFFFAOYSA-N 1 0 483.060 4.341 50 0 JIAARO CC[NH+](CC)CCNC(=O)[C@@H](C)C1CCN(C(=O)c2ccc3nc(-c4ccccc4)oc3c2)CC1 ZINC000033116004 520679351 /nfs/dbraw/zinc/67/93/51/520679351.db2.gz KDGUDWGIHLKGKV-FQEVSTJZSA-N 1 0 476.621 4.441 50 0 JIAARO CC[NH+](CC)CCNC(=O)[C@H](C)C1CCN(C(=O)c2ccc3nc(-c4ccccc4)oc3c2)CC1 ZINC000033116005 520681221 /nfs/dbraw/zinc/68/12/21/520681221.db2.gz KDGUDWGIHLKGKV-HXUWFJFHSA-N 1 0 476.621 4.441 50 0 JIAARO CC[NH+](CC)CCNc1ncnc2c1sc1nc(N3CCCC3)c3c(c12)CC(C)(C)OC3 ZINC000020057171 520691704 /nfs/dbraw/zinc/69/17/04/520691704.db2.gz HPBPUMJDNCYENQ-UHFFFAOYSA-N 1 0 454.644 4.445 50 0 JIAARO CCOC(=O)CCc1c(C)c2cc3c(c(C)c2oc1=O)OCN(C1CC(C)(C)[NH2+]C(C)(C)C1)C3 ZINC000013625068 520716188 /nfs/dbraw/zinc/71/61/88/520716188.db2.gz SVQYWJRHWMESSW-UHFFFAOYSA-N 1 0 470.610 4.367 50 0 JIAARO CCC[C@@]1(C2CC[NH+](Cc3ccc(CC(C)C)cc3)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O ZINC000012206755 520958553 /nfs/dbraw/zinc/95/85/53/520958553.db2.gz UWIPXBMPSCMHQA-IGKIAQTJSA-N 1 0 455.643 4.367 50 0 JIAARO CCC(=O)N1CCN(CCOc2ccc(C[N@H+](C)Cc3cc4ccccc4s3)cc2)CC1 ZINC000014979844 521122654 /nfs/dbraw/zinc/12/26/54/521122654.db2.gz LKOREGAWSAXYMX-UHFFFAOYSA-N 1 0 451.636 4.466 50 0 JIAARO CCC[C@H](O)C[N@H+](CCCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1 ZINC000036308992 521182007 /nfs/dbraw/zinc/18/20/07/521182007.db2.gz JLIPPFYTAUXHIZ-URXFXBBRSA-N 1 0 474.667 4.061 50 0 JIAARO CCOc1ccc2nc(N3CCC([NH2+]CCc4cnn(-c5ccccc5)c4)CC3)nc(C)c2c1 ZINC000012246019 521300394 /nfs/dbraw/zinc/30/03/94/521300394.db2.gz SMRMQKLSTNEHQD-UHFFFAOYSA-N 1 0 456.594 4.324 50 0 JIAARO CCC[C@]1(C2CC[NH+](Cc3cc4ccccc4s3)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O ZINC000014879024 521314092 /nfs/dbraw/zinc/31/40/92/521314092.db2.gz DUGKXMGDNBEHGY-CJFMBICVSA-N 1 0 455.624 4.383 50 0 JIAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C[C@@H](O)COCC(C)C ZINC000036309146 521534966 /nfs/dbraw/zinc/53/49/66/521534966.db2.gz XWEAHPLEMPWKGF-RDGATRHJSA-N 1 0 488.694 4.307 50 0 JIAARO CC[NH+]1CCN(CCCNC(=O)c2oc3c(c2C)-c2nn(Cc4ccccc4Cl)cc2CC3)CC1 ZINC000020490235 521682508 /nfs/dbraw/zinc/68/25/08/521682508.db2.gz MIIBOGJCLUOCGJ-UHFFFAOYSA-N 1 0 496.055 4.009 50 0 JIAARO CC[NH+]1CCN(c2cc(C(F)(F)F)nc(SCc3ccc(C(=O)NC(C)C)cc3)n2)CC1 ZINC000036045159 521696713 /nfs/dbraw/zinc/69/67/13/521696713.db2.gz GKMWKTUJQHDHQL-UHFFFAOYSA-N 1 0 467.561 4.068 50 0 JIAARO C[NH+](C)CCNC(=O)c1ccc(Cn2c3cnccc3nc2SCc2ccccc2F)cc1 ZINC000008913626 521784732 /nfs/dbraw/zinc/78/47/32/521784732.db2.gz RTJAKPRYSNVERS-UHFFFAOYSA-N 1 0 463.582 4.202 50 0 JIAARO COc1cc(=O)n2c(c1C(=O)N1CCc3ccccc3C1)CC[N@@H+](Cc1cccc3ccccc31)CC2 ZINC000014888376 522015313 /nfs/dbraw/zinc/01/53/13/522015313.db2.gz JKFMXWXIBHDNCF-UHFFFAOYSA-N 1 0 493.607 4.267 50 0 JIAARO COC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)CC1CC1 ZINC000036304655 522399440 /nfs/dbraw/zinc/39/94/40/522399440.db2.gz FDQUWFSTKUEQHE-QFIPXVFZSA-N 1 0 451.567 4.201 50 0 JIAARO COc1cc(Cl)c(S(=O)(=O)N2CC[NH+](C34CC5CC(CC(C5)C3)C4)CC2)cc1Cl ZINC000012418128 522530599 /nfs/dbraw/zinc/53/05/99/522530599.db2.gz KPFWHNWRBRVKJE-UHFFFAOYSA-N 1 0 459.439 4.277 50 0 JIAARO COc1cc(NC(=O)C2(N(C[C@H]3CCC[N@@H+]4CCCC[C@@H]34)C(C)=O)CCCC2)cc(OC)c1 ZINC000033435684 522646589 /nfs/dbraw/zinc/64/65/89/522646589.db2.gz XWUPNWHVGPCUMK-YKSBVNFPSA-N 1 0 457.615 4.068 50 0 JIAARO C[N@H+](CCCNC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)Cc1ccccc1 ZINC000033131362 522765803 /nfs/dbraw/zinc/76/58/03/522765803.db2.gz MFEHOPDYUWMCNG-UHFFFAOYSA-N 1 0 478.058 4.157 50 0 JIAARO COC(=O)C1CC[NH+](Cc2ccc3c(c2)CN(C(=O)c2csc4c2CCCC4)CCO3)CC1 ZINC000014981009 522914365 /nfs/dbraw/zinc/91/43/65/522914365.db2.gz VBRJRWZCYAPXEL-UHFFFAOYSA-N 1 0 468.619 4.047 50 0 JIAARO COC(=O)C1CC[NH+](Cc2ccc3c(c2)CN(C(=O)CCc2nc4ccccc4s2)CCO3)CC1 ZINC000014957876 522914854 /nfs/dbraw/zinc/91/48/54/522914854.db2.gz RXXFHOJSHHVRCP-UHFFFAOYSA-N 1 0 493.629 4.035 50 0 JIAARO COc1ccc(-c2nc(C[NH+]3CCC(C(=O)NCCc4ccccc4)CC3)c(C)o2)cc1OC ZINC000008597412 523201576 /nfs/dbraw/zinc/20/15/76/523201576.db2.gz FRXCHSUBRXNKPN-UHFFFAOYSA-N 1 0 463.578 4.238 50 0 JIAARO COC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]3CCC(C(C)C)=CC3=CC[C@H]12 ZINC000036367781 523571376 /nfs/dbraw/zinc/57/13/76/523571376.db2.gz RXZFXXOELOTXNZ-RUMOEUNOSA-N 1 0 472.674 4.043 50 0 biogenic JIAARO CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H]([NH2+]Cc1ccccc1OC(F)(F)F)C2 ZINC000014755825 523609661 /nfs/dbraw/zinc/60/96/61/523609661.db2.gz HPHCRSPADMKJEY-GOSISDBHSA-N 1 0 464.532 4.465 50 0 JIAARO COCC[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1)C[C@@H](O)COC(C)C ZINC000036305326 523734698 /nfs/dbraw/zinc/73/46/98/523734698.db2.gz CUGAAHKPOJHEAT-JOCHJYFZSA-N 1 0 483.609 4.122 50 0 JIAARO COCC[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)C[C@@H](O)COC(C)C ZINC000036307417 523735527 /nfs/dbraw/zinc/73/55/27/523735527.db2.gz XGUSMNXVMAGJAE-JOCHJYFZSA-N 1 0 471.573 4.253 50 0 JIAARO COCCN1C(=O)N(Cc2ccccc2)C2(CC[NH+](CC[C@H](C)c3ccc(C)o3)CC2)C1=O ZINC000014751597 523801282 /nfs/dbraw/zinc/80/12/82/523801282.db2.gz RBCZZPOBILFBFR-FQEVSTJZSA-N 1 0 453.583 4.027 50 0 JIAARO COc1ccc(CCn2cnc3sc4c(c3c2=O)CC[C@@H]([NH2+]C2Cc3ccccc3C2)C4)cc1 ZINC000014956540 523986804 /nfs/dbraw/zinc/98/68/04/523986804.db2.gz IHPPUVCDDLZYPT-OAQYLSRUSA-N 1 0 471.626 4.324 50 0 JIAARO COc1ccc(C[NH+]2CCC([C@@]3(Cc4ccccc4Cl)NC(=O)N(CC4CC4)C3=O)CC2)cc1O ZINC000014987690 524024597 /nfs/dbraw/zinc/02/45/97/524024597.db2.gz RFGPVQFMKBTIRV-HHHXNRCGSA-N 1 0 498.023 4.210 50 0 JIAARO C[C@@H]1CCC[N@H+](CCCNC(=O)c2ccc(NC(=O)c3nnc(COc4ccccc4)s3)cc2)C1 ZINC000033028000 524222213 /nfs/dbraw/zinc/22/22/13/524222213.db2.gz VXDUALIIZRXNGC-LJQANCHMSA-N 1 0 493.633 4.221 50 0 JIAARO C[C@H](CCc1c[nH]c2ccccc12)[N@@H+]1CCc2c(c(C(=O)N(C)C)nn2CCC(F)(F)F)C1 ZINC000014733447 524230972 /nfs/dbraw/zinc/23/09/72/524230972.db2.gz XYQJSNXSDLZNRN-MRXNPFEDSA-N 1 0 461.532 4.398 50 0 JIAARO Cc1cccc(C[NH+]2CCC(CNC(=O)CCCOc3cc(=O)n(C)c4ccccc34)CC2)c1 ZINC000020280417 524386857 /nfs/dbraw/zinc/38/68/57/524386857.db2.gz JQQBVLREHSIINH-UHFFFAOYSA-N 1 0 461.606 4.034 50 0 in-vitro JIAARO COc1ccc(OC[C@H](O)C[NH2+]C2CCN(c3ncnc4scc(-c5ccccc5)c43)CC2)cc1 ZINC000008616635 524971880 /nfs/dbraw/zinc/97/18/80/524971880.db2.gz OTPXFDNEIWKIRR-OAQYLSRUSA-N 1 0 490.629 4.365 50 0 JIAARO COc1nc2c(c(C)nn2-c2ccccc2)c(C)c1CCC(=O)NCCC[NH+]1CCCCCC1 ZINC000046006691 524989482 /nfs/dbraw/zinc/98/94/82/524989482.db2.gz HDQUHGVJLDSRPU-UHFFFAOYSA-N 1 0 463.626 4.361 50 0 JIAARO COc1ccc([C@H]([NH2+]CC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)C2CC2)cc1 ZINC000012522905 525372018 /nfs/dbraw/zinc/37/20/18/525372018.db2.gz FYWVWFXXIOBFNU-HSZRJFAPSA-N 1 0 463.500 4.230 50 0 JIAARO Cc1ccc(OCCN(C)C(=O)[C@@H]2CC23CC[NH+](Cc2ccc4nsnc4c2)CC3)cc1 ZINC000014981671 525415584 /nfs/dbraw/zinc/41/55/84/525415584.db2.gz CQNUHOZFDQVNRE-NRFANRHFSA-N 1 0 450.608 4.139 50 0 JIAARO Cc1ccc(OCc2nnc(C(=O)Nc3cccc(C(=O)NCC[N@H+]4CCCC[C@H]4C)c3)s2)cc1 ZINC000033027876 525449272 /nfs/dbraw/zinc/44/92/72/525449272.db2.gz ATFYEHCDNRCSJL-LJQANCHMSA-N 1 0 493.633 4.282 50 0 JIAARO Cc1ccc(OCc2nnc(C(=O)Nc3cccc(C(=O)NCCC[NH+]4CCCCC4)c3)s2)cc1 ZINC000033027867 525450043 /nfs/dbraw/zinc/45/00/43/525450043.db2.gz NFXPJSVYPXDVHG-UHFFFAOYSA-N 1 0 493.633 4.284 50 0 JIAARO COc1ccc2ccccc2c1C[NH2+]C1CCN(c2ccc(C(=O)N3CCC[C@@H](CO)C3)cc2)CC1 ZINC000012454475 525651984 /nfs/dbraw/zinc/65/19/84/525651984.db2.gz XJIUHUHRYCMWRN-JOCHJYFZSA-N 1 0 487.644 4.452 50 0 JIAARO COc1ccc2ccccc2c1C[NH2+]C1CCN(c2ccc(C(=O)N3CCOCC3)cc2)CC1 ZINC000014990721 525653371 /nfs/dbraw/zinc/65/33/71/525653371.db2.gz AEWLYWXOSWMZHO-UHFFFAOYSA-N 1 0 459.590 4.079 50 0 JIAARO COc1cccc(CCn2cnc3sc4c(c3c2=O)CC[C@H]([NH2+]Cc2cccc(F)c2)C4)c1 ZINC000020455019 525905803 /nfs/dbraw/zinc/90/58/03/525905803.db2.gz AFLHTSZERAKZRL-FQEVSTJZSA-N 1 0 463.578 4.496 50 0 JIAARO Cc1ccc2[nH]c(N3CCC(C(=O)NCCC[NH+]4CCN(c5cccc(Cl)c5)CC4)CC3)nc2c1 ZINC000033070798 526251952 /nfs/dbraw/zinc/25/19/52/526251952.db2.gz AXLAOUCQNMZYFO-UHFFFAOYSA-N 1 0 495.071 4.070 50 0 JIAARO O=C(NCC[NH+]1CCCC1)C1CCN(C(=O)c2cc3ccsc3n2Cc2ccc(Cl)cc2)CC1 ZINC000033280646 526304299 /nfs/dbraw/zinc/30/42/99/526304299.db2.gz SACIVJHTXDXZRV-UHFFFAOYSA-N 1 0 499.080 4.469 50 0 JIAARO O=C(NCC[NH+]1CCCC1)c1cc2sc(Br)cc2n1Cc1ccccc1F ZINC000037587870 526306135 /nfs/dbraw/zinc/30/61/35/526306135.db2.gz JNURDMKZEVZRGG-UHFFFAOYSA-N 1 0 450.377 4.478 50 0 JIAARO O=C(NCCc1ccccc1)[C@@H]1C[C@H](COc2cccc(F)c2)C[N@@H+](Cc2ccc(O)cc2)C1 ZINC000014743900 526425015 /nfs/dbraw/zinc/42/50/15/526425015.db2.gz ZGBLSTKGZQUBIS-BJKOFHAPSA-N 1 0 462.565 4.407 50 0 JIAARO O=C(c1ccc(Cn2cc(Br)cn2)cc1)N1CC[NH+](C23CC4CC(CC(C4)C2)C3)CC1 ZINC000012374485 526684196 /nfs/dbraw/zinc/68/41/96/526684196.db2.gz LLDPGPXFFSDOGT-UHFFFAOYSA-N 1 0 483.454 4.421 50 0 JIAARO O=C(c1ccc(N2CCC([NH2+]CC3C4CC5CC(C4)CC3C5)CC2)cc1)N1CCC[C@@H](CO)C1 ZINC000012456144 526696953 /nfs/dbraw/zinc/69/69/53/526696953.db2.gz QBBTYJLLKJCVLZ-MRDIUZOVSA-N 1 0 465.682 4.162 50 0 JIAARO O=C(c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)N1CCN(CC[NH+]2CCCC2)CC1 ZINC000022781298 526863115 /nfs/dbraw/zinc/86/31/15/526863115.db2.gz RWIJFIWUQVQMGN-UHFFFAOYSA-N 1 0 464.013 4.046 50 0 JIAARO O=C1N(Cc2cccnc2)C(=O)C2(CC[NH+](CCc3ccccc3)CC2)N1CCc1ccccc1 ZINC000014533726 527039694 /nfs/dbraw/zinc/03/96/94/527039694.db2.gz NVDKEHBJBOXWOE-UHFFFAOYSA-N 1 0 468.601 4.166 50 0 JIAARO O=C(Nc1ccc(F)cc1)[C@@H]1C[C@H](C(=O)NCc2ccc(F)cc2)C[N@@H+](Cc2ccc(O)cc2)C1 ZINC000014747283 527204435 /nfs/dbraw/zinc/20/44/35/527204435.db2.gz ZKAKMKPSKZZIHQ-LEWJYISDSA-N 1 0 479.527 4.064 50 0 JIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)[C@@H]1CCCN(c2nccnc2Oc2ccccc2)C1 ZINC000033169009 527531368 /nfs/dbraw/zinc/53/13/68/527531368.db2.gz ZUWPQKCJJUPKMK-HSZRJFAPSA-N 1 0 471.605 4.266 50 0 JIAARO Cc1nn(-c2ccccc2)c(Oc2cccc(C)c2)c1C[N@H+](C[C@@H](O)CN1CCOCC1)CC1CC1 ZINC000036304948 527549377 /nfs/dbraw/zinc/54/93/77/527549377.db2.gz KVVMXIJDQTVQBZ-SANMLTNESA-N 1 0 490.648 4.187 50 0 JIAARO O=C(CSc1nnc(-c2cccnc2)n1CC[NH+]1CCCCC1)Nc1cccc(Cl)c1 ZINC000000704283 553763030 /nfs/dbraw/zinc/76/30/30/553763030.db2.gz KMRMKJWLTIQWEM-UHFFFAOYSA-N 1 0 457.003 4.210 50 0 JIAARO COc1ccc(-n2c3c(cc(C(=O)NC4CC(C)(C)[NH2+]C(C)(C)C4)c2=O)C(=O)CC(C)(C)C3)cc1 ZINC000000809730 553785038 /nfs/dbraw/zinc/78/50/38/553785038.db2.gz UCLWEKPUGQUFAV-UHFFFAOYSA-N 1 0 479.621 4.040 50 0 JIAARO CCOC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CC[NH+]1C[C@@H](C)C[C@H](C)C1 ZINC000002214981 554097307 /nfs/dbraw/zinc/09/73/07/554097307.db2.gz 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COc1ccc2[nH]cc(CCNC(=O)c3cnn(-c4ccc(Cl)cc4)c3C3CC[NH2+]CC3)c2c1 ZINC000015722074 555956595 /nfs/dbraw/zinc/95/65/95/555956595.db2.gz LUKRFZPKNQQXRW-UHFFFAOYSA-N 1 0 477.996 4.455 50 0 JIAARO O=C(NCCCN1CC[NH+](Cc2ccccc2)CC1)c1ccc(N2CCc3ccccc32)s1 ZINC000022937340 555990269 /nfs/dbraw/zinc/99/02/69/555990269.db2.gz BKOWTCCVIGDMEJ-UHFFFAOYSA-N 1 0 460.647 4.380 50 0 JIAARO CCN(c1ccccc1)S(=O)(=O)c1cc(NC(=O)C[NH2+]C2CCCCC2)ccc1Cl ZINC000012529984 555999658 /nfs/dbraw/zinc/99/96/58/555999658.db2.gz HQFSNLVRZWRASY-UHFFFAOYSA-N 1 0 450.004 4.416 50 0 JIAARO COCC(=O)N[C@H](CC(C)C)c1nnc2n1CC[N@@H+](Cc1ccc(-c3ccc(Cl)cc3)o1)CC2 ZINC000023129095 556018520 /nfs/dbraw/zinc/01/85/20/556018520.db2.gz MTSXHBVVRJOOHV-OAQYLSRUSA-N 1 0 486.016 4.100 50 0 JIAARO COc1ccccc1/C=C1/Oc2ccc(C(=O)N3CCC([NH+]4CCCCC4)CC3)cc2NC1=O ZINC000015862564 556035504 /nfs/dbraw/zinc/03/55/04/556035504.db2.gz HRUKUIOMRDXTGX-XIEYBQDHSA-N 1 0 461.562 4.158 50 0 JIAARO O=C(CSc1nnc(C(=O)Nc2cccc(Cl)c2)s1)N1CCC([NH+]2CCCCC2)CC1 ZINC000015863521 556038212 /nfs/dbraw/zinc/03/82/12/556038212.db2.gz OJGWKQAMTWDZFW-UHFFFAOYSA-N 1 0 480.059 4.013 50 0 JIAARO COc1ccc2cc(C(=O)N3CCC([C@@H](C)C(=O)NCCC[NH+]4CCCCCC4)CC3)[nH]c2c1 ZINC000015868672 556046091 /nfs/dbraw/zinc/04/60/91/556046091.db2.gz YJHDYHVPLXWAIC-HXUWFJFHSA-N 1 0 468.642 4.047 50 0 JIAARO CCCn1c(C[NH2+][C@H](C)c2ccc3ccccc3c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000012559719 556050706 /nfs/dbraw/zinc/05/07/06/556050706.db2.gz GQMLUBIJYVSEIS-HXUWFJFHSA-N 1 0 492.645 4.471 50 0 JIAARO C[NH+](C)[C@@H](CNC(=O)CSc1nnc(N2CCCC2)n1-c1ccccc1Cl)c1ccccc1 ZINC000012565238 556062181 /nfs/dbraw/zinc/06/21/81/556062181.db2.gz SKLCZBGBLHYFQB-NRFANRHFSA-N 1 0 485.057 4.032 50 0 JIAARO COc1ccc(/C=C2\Sc3ccc(C(=O)NCC[NH+]4CCCCCC4)cc3N(C)C2=O)cc1 ZINC000015936855 556074854 /nfs/dbraw/zinc/07/48/54/556074854.db2.gz KMLDGVTYNJSARG-ULJHMMPZSA-N 1 0 465.619 4.411 50 0 JIAARO COc1ccccc1[C@H](CNC(=O)c1ccc(OCc2cn3ccccc3n2)cc1)[NH+]1CCCC1 ZINC000023538515 556077039 /nfs/dbraw/zinc/07/70/39/556077039.db2.gz BAVVOZMCIOWDLP-VWLOTQADSA-N 1 0 470.573 4.489 50 0 JIAARO COc1ccc(OC)c(NC(=O)[C@@H]2C[C@@H](CCSC)[NH2+][C@@]23C(=O)Nc2c3cc(Cl)cc2C)c1 ZINC000015971712 556096696 /nfs/dbraw/zinc/09/66/96/556096696.db2.gz UZAGMHTVNWVYRT-VLVQHTJOSA-N 1 0 490.025 4.183 50 0 JIAARO Cc1ccc2c(c1C)NC(=O)[C@]21[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000016000266 556104960 /nfs/dbraw/zinc/10/49/60/556104960.db2.gz SNKLAHRIDVWWMW-NARGUJOISA-N 1 0 470.356 4.041 50 0 JIAARO Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000016000930 556105665 /nfs/dbraw/zinc/10/56/65/556105665.db2.gz LFTONDLZUNVIIA-NARGUJOISA-N 1 0 470.356 4.041 50 0 JIAARO O=S(=O)(c1ccc(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)nc1)N1CCCCC1 ZINC000023956894 556105924 /nfs/dbraw/zinc/10/59/24/556105924.db2.gz YOURSCCLYFXYPQ-UHFFFAOYSA-N 1 0 476.646 4.168 50 0 JIAARO COc1cccc([C@@H](CNC(=O)[C@@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(C)C)[NH+]2CCCC2)c1 ZINC000012911887 556131003 /nfs/dbraw/zinc/13/10/03/556131003.db2.gz ABOWKYYOXOWFRL-RSHLGWRZSA-N 1 0 481.681 4.306 50 0 JIAARO COc1cccc([C@@H](CNC(=O)[C@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(C)C)[NH+]2CCCC2)c1 ZINC000012911897 556131083 /nfs/dbraw/zinc/13/10/83/556131083.db2.gz ABOWKYYOXOWFRL-OZWZFHKISA-N 1 0 481.681 4.306 50 0 JIAARO COc1ccc([C@@H]2[C@H](O)C(c3c[nH]c4ccccc43)=NN2C(=O)C[NH2+][C@@H](C)c2cccs2)cc1 ZINC000012932641 556148728 /nfs/dbraw/zinc/14/87/28/556148728.db2.gz NHVDFVQMDKPIRJ-NJLJEXEUSA-N 1 0 474.586 4.237 50 0 JIAARO COc1ccc([C@H](CNC(=O)CSc2nnc3c(Cl)cc(Cl)cn23)[NH+]2CCCCC2)cc1 ZINC000024966396 556165322 /nfs/dbraw/zinc/16/53/22/556165322.db2.gz SKKJTKKXMJRIQI-IBGZPJMESA-N 1 0 494.448 4.480 50 0 JIAARO Cc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)NC[C@@H](c3ccco3)[NH+]3CCCC3)cc2)c1 ZINC000013096527 556290876 /nfs/dbraw/zinc/29/08/76/556290876.db2.gz KSJSMZKPRWENSC-QFIPXVFZSA-N 1 0 468.575 4.231 50 0 JIAARO Cc1c(Nc2ccc(C[NH2+]C[C@H]3CN(Cc4ccccc4)CCO3)cc2)c(=O)n(-c2ccccc2)n1C ZINC000013112539 556314071 /nfs/dbraw/zinc/31/40/71/556314071.db2.gz CNNWRKHQHRQYGY-NDEPHWFRSA-N 1 0 497.643 4.219 50 0 JIAARO CSc1ncc(CN2CCC[C@H]([NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)cn1 ZINC000019335223 556342745 /nfs/dbraw/zinc/34/27/45/556342745.db2.gz LVUZPZDVMXWDRG-FQEVSTJZSA-N 1 0 451.562 4.004 50 0 JIAARO COCCn1c(=O)c2c(-c3ccc(F)cc3)csc2nc1SC[C@@H]1C[N@H+](CC(C)C)CCO1 ZINC000019358570 556344974 /nfs/dbraw/zinc/34/49/74/556344974.db2.gz YLRFJLXWGXUISZ-IBGZPJMESA-N 1 0 491.654 4.359 50 0 JIAARO O=C(CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)N1CCc2[nH]c3ccccc3c2C1 ZINC000019372284 556347496 /nfs/dbraw/zinc/34/74/96/556347496.db2.gz FPKFXOZEOQPFGI-UHFFFAOYSA-N 1 0 464.613 4.460 50 0 JIAARO Cc1cc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(N4CC[NH+](C)CC4)cc3C)cc2)ccc1F ZINC000029371066 556351103 /nfs/dbraw/zinc/35/11/03/556351103.db2.gz XDQZXLARQSEVHN-UHFFFAOYSA-N 1 0 496.608 4.247 50 0 JIAARO O=C(/C=C/c1ccc(Cl)cc1)N1CCC2(C[C@@H]2C(=O)N2CC[NH+](C3CCCCC3)CC2)CC1 ZINC000019739862 556363487 /nfs/dbraw/zinc/36/34/87/556363487.db2.gz SYVCVKAFXFWMBT-NOENIZQJSA-N 1 0 470.057 4.459 50 0 JIAARO Cc1ccc(S(=O)(=O)NC(C)(C)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000019770884 556368505 /nfs/dbraw/zinc/36/85/05/556368505.db2.gz RGQZQVQRKSNVPN-UHFFFAOYSA-N 1 0 477.674 4.459 50 0 JIAARO Cc1cc(C(=O)NCc2nnc3n2CC[N@@H+](Cc2ccc(-c4ccccc4C)cc2)CC3)c(C)o1 ZINC000019781751 556369599 /nfs/dbraw/zinc/36/95/99/556369599.db2.gz IRZSIXOXEYHXJN-UHFFFAOYSA-N 1 0 469.589 4.452 50 0 JIAARO Cc1noc(C)c1COc1cc2ccccc2cc1C(=O)N1CCN(Cc2ccncc2)CC1 ZINC000032237180 556433755 /nfs/dbraw/zinc/43/37/55/556433755.db2.gz YZZJXXOZGMYIGX-UHFFFAOYSA-N 1 0 456.546 4.377 50 0 JIAARO COc1ccc(CC(=O)Nc2ccc(CN3CC[NH+](Cc4ccccc4)CC3)cc2)c(OC)c1OC ZINC000032912914 556537231 /nfs/dbraw/zinc/53/72/31/556537231.db2.gz NHSDNBUAHAIIEN-UHFFFAOYSA-N 1 0 489.616 4.211 50 0 JIAARO Cc1ccc(C[NH+]2CCC(CNC(=O)[C@@H](C)n3c4ccccc4nc(C(F)(F)F)c3=O)CC2)cc1 ZINC000032944862 556559113 /nfs/dbraw/zinc/55/91/13/556559113.db2.gz ICNAQCAHQQKPPY-GOSISDBHSA-N 1 0 486.538 4.313 50 0 JIAARO O=C(NCCC[NH+]1CCN(c2ccccc2)CC1)c1c2ccccc2nnc1-c1ccccc1 ZINC000032953200 556568435 /nfs/dbraw/zinc/56/84/35/556568435.db2.gz FCWLQVVVDGGJBC-UHFFFAOYSA-N 1 0 451.574 4.239 50 0 JIAARO CCC(=O)Nc1nc2ccc(CC(=O)NCC[NH+]3CCC(Cc4ccccc4)CC3)cc2s1 ZINC000032959690 556576423 /nfs/dbraw/zinc/57/64/23/556576423.db2.gz BKGMFNLTPXQZAL-UHFFFAOYSA-N 1 0 464.635 4.258 50 0 JIAARO COc1ccc(C[NH+]2CCC3(CC2)c2ccccc2[C@@H](NC(=O)c2ccsc2)[C@@H]3OC)cc1O ZINC000011977663 562958178 /nfs/dbraw/zinc/95/81/78/562958178.db2.gz ZOWOZCVWEUTKKP-RPBOFIJWSA-N 1 0 478.614 4.496 50 0 JIAARO C[N@@H+]1CCCCC[C@H]1C(=O)NCCCOc1ccc(CN2CCN(c3ccccc3Cl)CC2)cc1 ZINC000055243497 569591187 /nfs/dbraw/zinc/59/11/87/569591187.db2.gz HZRWAXGZZGQGOP-MHZLTWQESA-N 1 0 499.099 4.422 50 0 JIAARO CCc1cccc2c1NC(=O)[C@]21[N@@H+]2CCC[C@@H]2[C@@H](C(=O)c2ccccc2)[C@@]12c1ccccc1NC2=O ZINC000061999507 569609999 /nfs/dbraw/zinc/60/99/99/569609999.db2.gz MERVUSSRRGAVCO-XSHKJCDBSA-N 1 0 477.564 4.264 50 0 biogenic JIAARO Cc1cc2c(c(C)c1)NC(=O)[C@]21[N@@H+]2CCC[C@@H]2[C@@H](C(=O)c2ccccc2)[C@@]12c1ccccc1NC2=O ZINC000061999501 569610011 /nfs/dbraw/zinc/61/00/11/569610011.db2.gz OZCCPRUAIQWUJS-XSHKJCDBSA-N 1 0 477.564 4.318 50 0 biogenic JIAARO COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCC(CC[NH+]3CCOCC3)CC2)cc1 ZINC000062580443 569611769 /nfs/dbraw/zinc/61/17/69/569611769.db2.gz CZHJOSBWNLLFHB-UHFFFAOYSA-N 1 0 488.632 4.182 50 0 JIAARO Clc1cccc(N2CC[NH+](CCNc3nc4ccccc4c4nc(-c5ccncc5)nn43)CC2)c1 ZINC000063494572 569615310 /nfs/dbraw/zinc/61/53/10/569615310.db2.gz FNZJUUOHMSOPPD-UHFFFAOYSA-N 1 0 484.995 4.227 50 0 JIAARO COc1ccc(OC)c(NC(=O)[C@@H]2C[C@H](CCSC)[NH2+][C@@]23C(=O)Nc2c3cc(Cl)cc2C)c1 ZINC000064164091 569616279 /nfs/dbraw/zinc/61/62/79/569616279.db2.gz UZAGMHTVNWVYRT-VRXSFPRUSA-N 1 0 490.025 4.183 50 0 JIAARO CCc1cc2c(cc3n2C[C@](C)(C(=O)NC2CCC(C)CC2)N(CC[NH+]2CCCC2)C3=O)s1 ZINC000033331740 569624237 /nfs/dbraw/zinc/62/42/37/569624237.db2.gz QJUPHSXZHLEFFV-LJLLCPEMSA-N 1 0 470.683 4.270 50 0 JIAARO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)CCCn1c(=O)c2cccn2c2ccc(Br)cc21 ZINC000033332049 569624648 /nfs/dbraw/zinc/62/46/48/569624648.db2.gz DKZJNAFVPUYCRH-GOSISDBHSA-N 1 0 487.442 4.178 50 0 JIAARO Cc1ccc(-c2nc3sc(N(C)CC(=O)NCCC[NH+]4CCCC4)nn3c2NC(C)(C)C)cc1 ZINC000064704135 569624760 /nfs/dbraw/zinc/62/47/60/569624760.db2.gz ORHBZSFQFHPYRW-UHFFFAOYSA-N 1 0 483.686 4.015 50 0 JIAARO C[C@H](C(=O)NCC1CC[NH+](Cc2ccc(Cl)cc2)CC1)n1c2ccccc2c2cnn(C)c(=O)c21 ZINC000064839616 569637308 /nfs/dbraw/zinc/63/73/08/569637308.db2.gz GPUQIQJMNGBPKP-GOSISDBHSA-N 1 0 492.023 4.131 50 0 JIAARO COc1cccc(CC(=O)N2C[C@H](C[NH+]3CCN(c4ccc(F)cc4)CC3)[C@@H](c3ccccc3)C2)c1 ZINC000034697724 569647701 /nfs/dbraw/zinc/64/77/01/569647701.db2.gz JRZRGRZCPAXMFW-ABYGYWHVSA-N 1 0 487.619 4.441 50 0 JIAARO COc1cccc(N2CC[NH+](C[C@H]3CN(C(=O)CC(C)C)C[C@@H]3c3cccc(F)c3)CC2)c1 ZINC000034698427 569647810 /nfs/dbraw/zinc/64/78/10/569647810.db2.gz CGPNZHNLKMNKCC-BKMJKUGQSA-N 1 0 453.602 4.245 50 0 JIAARO C[N@H+](CCCNC(=O)[C@@H]1CCCN(c2ncc(-c3ccc(F)cc3)cn2)C1)Cc1ccccc1 ZINC000065023168 569649700 /nfs/dbraw/zinc/64/97/00/569649700.db2.gz BZTYJNDINKLNDC-HSZRJFAPSA-N 1 0 461.585 4.137 50 0 JIAARO CC[N@H+](CCNC(=O)[C@H]1CCCN(c2ncc(-c3cccc(F)c3)cn2)C1)Cc1ccccc1 ZINC000065023519 569649817 /nfs/dbraw/zinc/64/98/17/569649817.db2.gz APWQGZLYVVIUDV-QHCPKHFHSA-N 1 0 461.585 4.137 50 0 JIAARO CC[N@H+](CCCNC(=O)[C@@H]1CCCN(c2ncc(-c3ccccc3)cn2)C1)Cc1ccccc1 ZINC000065023702 569649961 /nfs/dbraw/zinc/64/99/61/569649961.db2.gz LYGKEMUIJQKWFX-RUZDIDTESA-N 1 0 457.622 4.388 50 0 JIAARO COCC[N@@H+](Cc1ccc(OC)c(OC)c1)C[C@H](Oc1ccccc1)C(=O)N[C@@H](C)c1ccccc1 ZINC000034708050 569650340 /nfs/dbraw/zinc/65/03/40/569650340.db2.gz VTELYDCFPMQIBQ-DWACAAAGSA-N 1 0 492.616 4.477 50 0 JIAARO Cc1ccccc1[C@@H]1c2ccsc2CC[N@H+]1CCC(=O)N1CCN(C(=O)C(C)C)[C@H](C)C1 ZINC000034830260 569663809 /nfs/dbraw/zinc/66/38/09/569663809.db2.gz BBOJLIACUXBVRX-CJFMBICVSA-N 1 0 453.652 4.109 50 0 JIAARO CCN(Cc1c(C)nn(-c2ccc(F)cc2)c1N1CC[NH+](C)CC1)Cc1ccccc1OC ZINC000034836487 569665521 /nfs/dbraw/zinc/66/55/21/569665521.db2.gz VIEAGNVQDZZIEP-UHFFFAOYSA-N 1 0 451.590 4.102 50 0 JIAARO C[NH+](C)CCN(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)c1ccc(Cl)cc1 ZINC000034921478 569672430 /nfs/dbraw/zinc/67/24/30/569672430.db2.gz HUXFOGZNWHCRAE-UHFFFAOYSA-N 1 0 490.984 4.451 50 0 JIAARO O=C(NCCN1CCOCC1)C1CC[NH+](Cc2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1 ZINC000065314979 569672703 /nfs/dbraw/zinc/67/27/03/569672703.db2.gz XKDRUYGKSDSDCK-UHFFFAOYSA-N 1 0 495.067 4.003 50 0 JIAARO CC[NH+]1CCN(c2nc(-c3ccccc3)ncc2C(=O)N2CCC(Cc3ccccc3)CC2)CC1 ZINC000034922071 569672799 /nfs/dbraw/zinc/67/27/99/569672799.db2.gz MLQJELAYIGYLPC-UHFFFAOYSA-N 1 0 469.633 4.380 50 0 JIAARO CCOC(=O)c1ccc(NC(=O)[C@H]2C[C@H](Cc3ccccc3)[NH2+][C@]23C(=O)Nc2ccc(C)cc23)cc1 ZINC000035365943 569682775 /nfs/dbraw/zinc/68/27/75/569682775.db2.gz HOVPFYILYPOEDM-KNAJXNNHSA-N 1 0 483.568 4.179 50 0 biogenic JIAARO Cc1ccc(-c2nccc(N3CCC[C@@H](C(=O)NC4CC[NH+](Cc5ccccc5)CC4)C3)n2)cc1 ZINC000035422807 569692889 /nfs/dbraw/zinc/69/28/89/569692889.db2.gz SPSBWECIUPJJOQ-RUZDIDTESA-N 1 0 469.633 4.449 50 0 JIAARO Cc1nc(-c2ccc(F)cc2)sc1C(=O)N1CCC(CC(=O)NCC[NH+]2CCCCC2)CC1 ZINC000035454737 569697535 /nfs/dbraw/zinc/69/75/35/569697535.db2.gz CEYFQTRRCSLOEG-UHFFFAOYSA-N 1 0 472.630 4.102 50 0 JIAARO CCOC(=O)C1CC[NH+]([C@H](c2ccccc2)c2c(O)cc(C)n(Cc3ccccc3)c2=O)CC1 ZINC000035509584 569697977 /nfs/dbraw/zinc/69/79/77/569697977.db2.gz CYODSCMAXLYHLM-AREMUKBSSA-N 1 0 460.574 4.275 50 0 JIAARO O=C(Nc1cc(Cl)ccc1O)C1CCN(C(=O)NC[C@H]2CCC[N@H+](Cc3cccs3)C2)CC1 ZINC000078718315 569706342 /nfs/dbraw/zinc/70/63/42/569706342.db2.gz XJPMVHOTUMRTPO-QGZVFWFLSA-N 1 0 491.057 4.379 50 0 JIAARO CCc1cccc2c1NC(=O)[C@@]21[N@@H+]2CCC[C@@H]2[C@@H](C(=O)c2ccccc2)[C@@]12c1ccccc1NC2=O ZINC000035807384 569711599 /nfs/dbraw/zinc/71/15/99/569711599.db2.gz MERVUSSRRGAVCO-SMVSGJMUSA-N 1 0 477.564 4.264 50 0 JIAARO CC[N@H+](CCNC(=O)C1CCN(c2ccnc(-c3ccc(C)cc3)n2)CC1)Cc1ccccc1 ZINC000085649272 569712402 /nfs/dbraw/zinc/71/24/02/569712402.db2.gz LTVRSIHKUBYZII-UHFFFAOYSA-N 1 0 457.622 4.307 50 0 JIAARO O=C(NC[C@@H]1CCCO1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@@H]12 ZINC000035908045 569723648 /nfs/dbraw/zinc/72/36/48/569723648.db2.gz JAHKQZFOCBYNFL-FIXSFTCYSA-N 1 0 491.529 4.003 50 0 JIAARO COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(F)cc3)C[C@@H]1[C@H](C(=O)NCCc1cccs1)C2 ZINC000035911156 569726420 /nfs/dbraw/zinc/72/64/20/569726420.db2.gz UBYONQYODIYKGW-AOYPEHQESA-N 1 0 479.621 4.118 50 0 JIAARO COc1ccc([C@@H]2c3cc(OC)c(OC)cc3C[C@@H](C[NH+]3CCCCC3)[C@@H]2CO)cc1OC ZINC000096028145 569732080 /nfs/dbraw/zinc/73/20/80/569732080.db2.gz PBNSELWGKLWQNA-DVBNTOJCSA-N 1 0 455.595 4.120 50 0 JIAARO CCC(=O)c1ccc(OC[C@@H](O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000096901710 569743603 /nfs/dbraw/zinc/74/36/03/569743603.db2.gz LIGUMGRSVBLBKG-SANMLTNESA-N 1 0 458.602 4.426 50 0 JIAARO COC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000097954809 569747717 /nfs/dbraw/zinc/74/77/17/569747717.db2.gz NMUXEPDHVIIKBK-UHFFFAOYSA-N 1 0 480.568 4.281 50 0 JIAARO COCC[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)C[C@@H](O)COC(C)C ZINC000036301483 569759080 /nfs/dbraw/zinc/75/90/80/569759080.db2.gz FWOQXIRKZHFLRL-JOCHJYFZSA-N 1 0 453.583 4.114 50 0 JIAARO Cc1ccccc1Cc1c(C)nc(-c2ccccc2)nc1N1CC[NH+](C[C@H](O)COC(C)C)CC1 ZINC000036340142 569763548 /nfs/dbraw/zinc/76/35/48/569763548.db2.gz RZHITKZYAFMXBR-SANMLTNESA-N 1 0 474.649 4.259 50 0 JIAARO Cc1nc(C)c(Cc2ccccc2Cl)c(N2CC[NH+](C[C@H](O)Cc3ccccc3)CC2)n1 ZINC000036340212 569763821 /nfs/dbraw/zinc/76/38/21/569763821.db2.gz OXCDQZMECXNRDP-HSZRJFAPSA-N 1 0 451.014 4.063 50 0 JIAARO O=C(NC1CCN(c2ccccc2C(=O)N2CC[NH+](C3CCCC3)CC2)CC1)c1ccc(Cl)cc1 ZINC000037277333 569782323 /nfs/dbraw/zinc/78/23/23/569782323.db2.gz CPNFVPCGOOCKKB-UHFFFAOYSA-N 1 0 495.067 4.439 50 0 JIAARO COc1ccc(Oc2c(CCC(=O)NCC[NH+]3CCCC3)c(C)nn2-c2ccc(F)cc2)cc1 ZINC000037547351 569794577 /nfs/dbraw/zinc/79/45/77/569794577.db2.gz HJZGQQRNYFMPDX-UHFFFAOYSA-N 1 0 466.557 4.265 50 0 JIAARO C[NH+](C)CCNC(=O)Cc1ccc(N(Cc2cccc(F)c2)C(=O)c2cccc(F)c2)cc1 ZINC000037556817 569795247 /nfs/dbraw/zinc/79/52/47/569795247.db2.gz UVESZRCQJCODDS-UHFFFAOYSA-N 1 0 451.517 4.032 50 0 JIAARO O=C(NCC[NH+]1CCCC1)c1cc2scc(Br)c2n1Cc1cccc(F)c1 ZINC000037588268 569796814 /nfs/dbraw/zinc/79/68/14/569796814.db2.gz VZHKRIYRAMMPNP-UHFFFAOYSA-N 1 0 450.377 4.478 50 0 JIAARO CCOC(=O)C[C@H](c1ccccc1)C1CC[NH+]([C@@H](C)C(=O)NCc2ccccc2OC)CC1 ZINC000040139327 569817791 /nfs/dbraw/zinc/81/77/91/569817791.db2.gz QDFRYGPFYNDKHG-GBXCKJPGSA-N 1 0 452.595 4.149 50 0 JIAARO Cc1nc(COc2ccc(C(=O)Nc3ccc(CC[NH+]4CCN(C)CC4)cc3)cc2)cs1 ZINC000040157759 569821914 /nfs/dbraw/zinc/82/19/14/569821914.db2.gz KPJUCDRODPGHDP-UHFFFAOYSA-N 1 0 450.608 4.073 50 0 JIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1csc(NC(=O)c2cccc(Cl)c2)n1 ZINC000040355228 569823859 /nfs/dbraw/zinc/82/38/59/569823859.db2.gz MYZOGKCZXVBNBM-UHFFFAOYSA-N 1 0 454.983 4.443 50 0 JIAARO COc1ccc(C[N@@H+](Cc2cc(=O)n3nc(-c4ccccc4)sc3n2)CC(C)C)cc1OC ZINC000046032384 569842994 /nfs/dbraw/zinc/84/29/94/569842994.db2.gz ZZNZTBZFEUDEIV-UHFFFAOYSA-N 1 0 464.591 4.493 50 0 JIAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)C[C@H](O)COC(C)C ZINC000105002766 569849145 /nfs/dbraw/zinc/84/91/45/569849145.db2.gz LOQWVRAYKCYJDD-XUZZJYLKSA-N 1 0 474.667 4.059 50 0 JIAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)C[C@H](O)COC(C)(C)C ZINC000105004029 569849673 /nfs/dbraw/zinc/84/96/73/569849673.db2.gz MSJYLCORJXSVBF-XUZZJYLKSA-N 1 0 488.694 4.449 50 0 JIAARO CC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1C)C[C@H](O)COC(C)(C)C ZINC000105004917 569849887 /nfs/dbraw/zinc/84/98/87/569849887.db2.gz XWJZIMQTDBEEQJ-RBBKRZOGSA-N 1 0 474.667 4.059 50 0 JIAARO C[C@@H]1C[C@@H](C)C[NH+](CCCN2C(=O)c3ccc(-c4ccco4)n3C[C@]2(C)C(=O)NC2CCCC2)C1 ZINC000105470366 569853084 /nfs/dbraw/zinc/85/30/84/569853084.db2.gz PUWZSSORGQMMMB-UMQWNRPGSA-N 1 0 480.653 4.389 50 0 JIAARO COc1ccc(NC(=O)[C@@H]2Cc3ccccc3N3CC[N@H+](CCc4ccccc4)C[C@@H]23)cc1OC ZINC000169678513 569869195 /nfs/dbraw/zinc/86/91/95/569869195.db2.gz DBXWCYGZMPBZQJ-RSXGOPAZSA-N 1 0 471.601 4.248 50 0 JIAARO COc1ccc(NC(=O)[C@H]2Cc3ccccc3N3CC[N@H+](CCOc4ccccc4)C[C@@H]23)cc1OC ZINC000169678947 569869420 /nfs/dbraw/zinc/86/94/20/569869420.db2.gz GNQYFLBKTXAFGZ-AHWVRZQESA-N 1 0 487.600 4.084 50 0 JIAARO Cc1cccc(OC[C@@H]2c3ccsc3CCN2C(=O)C[N@H+](C[C@@H](O)COC(C)(C)C)C2CC2)c1 ZINC000169679455 569869794 /nfs/dbraw/zinc/86/97/94/569869794.db2.gz BVAUONZMURLACZ-ZJSXRUAMSA-N 1 0 486.678 4.202 50 0 JIAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C[C@@H](O)COC(C)(C)C ZINC000169680387 569870472 /nfs/dbraw/zinc/87/04/72/569870472.db2.gz YHWFKWAOHDMXND-NFBKMPQASA-N 1 0 492.657 4.280 50 0 JIAARO Cc1ccccc1[C@@H]1c2ccsc2CC[N@H+]1CCC(=O)N1CCN(C(=O)CC(C)C)[C@@H](C)C1 ZINC000169680767 569870645 /nfs/dbraw/zinc/87/06/45/569870645.db2.gz NJAWSBSUFJETEB-KDYSTLNUSA-N 1 0 467.679 4.500 50 0 JIAARO O=C(NCC1CC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@@H]12 ZINC000169681807 569870785 /nfs/dbraw/zinc/87/07/85/569870785.db2.gz ALJSKGSQXGYHJU-GGAORHGYSA-N 1 0 461.503 4.234 50 0 JIAARO COCCN1C(=O)c2ccccc2[C@H](C(=O)NCCC[NH+]2C[C@H](C)C[C@@H](C)C2)[C@@H]1c1cccs1 ZINC000169782333 569872563 /nfs/dbraw/zinc/87/25/63/569872563.db2.gz LWKMNJOHRZCBPE-QIHUWEDASA-N 1 0 483.678 4.159 50 0 JIAARO CCOC(=O)CCN(C[C@@H]1CCC[N@@H+]1CC)C(=O)/C=C\c1ccc(OCc2csc(C)n2)cc1 ZINC000229671938 570041003 /nfs/dbraw/zinc/04/10/03/570041003.db2.gz BXSIMFAFTDQNNK-OCUNKTDNSA-N 1 0 485.650 4.310 50 0 JIAARO CCC[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1)[C@H](C)C(C)(C)O ZINC000245326940 570064857 /nfs/dbraw/zinc/06/48/57/570064857.db2.gz HGWLTWCWVLWPHR-XMSQKQJNSA-N 1 0 460.640 4.133 50 0 JIAARO Cc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@H]2C1=O ZINC000247865281 570070209 /nfs/dbraw/zinc/07/02/09/570070209.db2.gz IOWYQQPKKPAEHG-ZBAMRAGRSA-N 1 0 470.356 4.041 50 0 JIAARO CC(C)n1c2ccccc2nc1C[N@@H+]1CCC[C@@H](C(=O)N2CCN(c3ccc(F)cc3F)CC2)C1 ZINC000248012522 570072742 /nfs/dbraw/zinc/07/27/42/570072742.db2.gz RNIKUFXIFQMKCP-HXUWFJFHSA-N 1 0 481.591 4.456 50 0 JIAARO Cn1c2ccccc2nc1C[N@@H+]1CCC[C@H](C(=O)N2CCN(c3cc(Cl)ccc3Cl)CC2)C1 ZINC000248024701 570072849 /nfs/dbraw/zinc/07/28/49/570072849.db2.gz KTWUIJKHBSQYSS-SFHVURJKSA-N 1 0 486.447 4.441 50 0 JIAARO CC(C)C[C@@H]1[NH2+][C@@]2(c3ccccc3N(Cc3ccc(F)cc3)C2=O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 ZINC000248188824 570076074 /nfs/dbraw/zinc/07/60/74/570076074.db2.gz JEXSZTVPKBXZFV-LILGSFCHSA-N 1 0 497.570 4.392 50 0 JIAARO CCn1c2ccccc2nc1C[N@@H+]1CCC[C@H](C(=O)N2CCN(c3ccc(Cl)cc3)CC2)C1 ZINC000249688227 570078521 /nfs/dbraw/zinc/07/85/21/570078521.db2.gz IBSHULWTIGGDTQ-FQEVSTJZSA-N 1 0 466.029 4.270 50 0 JIAARO CCn1c(C[N@@H+]2CCC[C@H](C(=O)N3CCN(c4ccc(C)cc4C)CC3)C2)nc2ccccc21 ZINC000249684162 570078541 /nfs/dbraw/zinc/07/85/41/570078541.db2.gz DLPHJISRTWVAEG-QHCPKHFHSA-N 1 0 459.638 4.234 50 0 JIAARO Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@H]2[C@@H]2CCC[N@@H+]21 ZINC000252517921 570082920 /nfs/dbraw/zinc/08/29/20/570082920.db2.gz VCYCGVRFGVUJDQ-KEXUJGGDSA-N 1 0 489.881 4.098 50 0 JIAARO Cn1nnnc1SCCC[NH2+]Cc1nn(Cc2c(Cl)cccc2Cl)nc1-c1ccccc1 ZINC000261491679 570169750 /nfs/dbraw/zinc/16/97/50/570169750.db2.gz CGLXFHSTAOVODV-UHFFFAOYSA-N 1 0 489.436 4.096 50 0 JIAARO CSc1ccc2cc(C[N@@H+]3CCC[C@H](C(N)=O)C3)c(=O)n(Cc3cccc(C(F)(F)F)c3)c2c1 ZINC000299792259 570177044 /nfs/dbraw/zinc/17/70/44/570177044.db2.gz DKQYFHXIALCHGI-SFHVURJKSA-N 1 0 489.563 4.488 50 0 JIAARO C[N@H+](CCCNC(=O)c1ccc(CS(=O)(=O)Cc2cccc(Cl)c2)o1)Cc1ccccc1 ZINC000003056926 194221251 /nfs/dbraw/zinc/22/12/51/194221251.db2.gz GYLXUUWBDJIPCM-UHFFFAOYSA-N 1 0 475.010 4.300 50 0 JIAARO COc1ccc(-c2cn3nc(N4CCC(C(=O)NCCC[NH+]5CCCCCC5)CC4)sc3n2)cc1 ZINC000009117380 194539397 /nfs/dbraw/zinc/53/93/97/194539397.db2.gz CIXVXFITBAQSAM-UHFFFAOYSA-N 1 0 496.681 4.065 50 0 JIAARO Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NCc3ccccc3C[NH+](C)C)cc2)cc1C ZINC000009917432 195023128 /nfs/dbraw/zinc/02/31/28/195023128.db2.gz AMCXDOUTSQXANV-UHFFFAOYSA-N 1 0 451.592 4.096 50 0 JIAARO COc1ccc(C(=O)N2CCC[C@@H](C(=O)NCc3ccccc3C[NH+](C)C)C2)c2ccccc12 ZINC000009917477 195023139 /nfs/dbraw/zinc/02/31/39/195023139.db2.gz IIYVBBUFEVDLIS-JOCHJYFZSA-N 1 0 459.590 4.079 50 0 JIAARO Cc1cccc(NS(=O)(=O)c2ccc(C(=O)NCCC[N@@H+](C)Cc3ccccc3)cc2)c1C ZINC000009919585 195023457 /nfs/dbraw/zinc/02/34/57/195023457.db2.gz CPNCDENXTGXXNX-UHFFFAOYSA-N 1 0 465.619 4.356 50 0 JIAARO COc1cccc([C@@H](CNC(=O)c2cc(C)nc3c2cnn3Cc2cccs2)[NH+]2CCCC2)c1 ZINC000012773427 195119288 /nfs/dbraw/zinc/11/92/88/195119288.db2.gz QEAFKRYNLVTQQH-XMMPIXPASA-N 1 0 475.618 4.425 50 0 JIAARO C[NH+](C)[C@@H](CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)c1ccccc1 ZINC000012790124 195131142 /nfs/dbraw/zinc/13/11/42/195131142.db2.gz ZWPNCBPDCYPIHS-SVBPBHIXSA-N 1 0 484.600 4.425 50 0 JIAARO O=C(c1ccc(F)cc1)N1CCC[C@@H](C(=O)N2CC[NH+](Cc3cccc4ccccc43)CC2)C1 ZINC000012854115 195156399 /nfs/dbraw/zinc/15/63/99/195156399.db2.gz SXPFGQYLJFJOJK-XMMPIXPASA-N 1 0 459.565 4.176 50 0 JIAARO O=S(=O)(c1ccc(N2CC[NH+](Cc3ccccc3)CC2)nc1)N1CCC(Cc2ccccc2)CC1 ZINC000012888506 195171699 /nfs/dbraw/zinc/17/16/99/195171699.db2.gz BIQDPBNZHMDYGC-UHFFFAOYSA-N 1 0 490.673 4.047 50 0 JIAARO O=C(CS[C@@H]1CCc2ccccc2NC1=O)NCCC1CC[NH+](Cc2ccccc2)CC1 ZINC000020717274 195206234 /nfs/dbraw/zinc/20/62/34/195206234.db2.gz RMESYAKFPDSIRC-XMMPIXPASA-N 1 0 451.636 4.092 50 0 JIAARO CCC[NH+](CCC)CCCNC(=O)c1nn(-c2ccc(OCC)cc2)c(=O)c2ccccc21 ZINC000020804896 195228456 /nfs/dbraw/zinc/22/84/56/195228456.db2.gz XHYHGROXURJEPO-UHFFFAOYSA-N 1 0 450.583 4.026 50 0 JIAARO O=c1c2c(ncn1CCc1ccccn1)sc1c2CC[C@H]([NH2+]Cc2cccc(F)c2F)C1 ZINC000020913688 195246262 /nfs/dbraw/zinc/24/62/62/195246262.db2.gz SMOMIVRJWOIVED-KRWDZBQOSA-N 1 0 452.530 4.021 50 0 JIAARO CCc1nn(CC(=O)NCC[N@@H+]([C@H](C)CC)C2CCCCC2)c(=O)c2cc3sc(C)cc3n21 ZINC000020862594 195234028 /nfs/dbraw/zinc/23/40/28/195234028.db2.gz DDSKXAOGTZZJSO-QGZVFWFLSA-N 1 0 471.671 4.131 50 0 JIAARO CC[NH+]1CCN(Cc2ccc(NC(=O)C3CCN(c4ccc(-c5cccs5)nn4)CC3)cc2)CC1 ZINC000020991863 195262168 /nfs/dbraw/zinc/26/21/68/195262168.db2.gz XEBJNMZRSFPOSF-UHFFFAOYSA-N 1 0 490.677 4.198 50 0 JIAARO COc1cc(OC)c(NC(=O)NCCC[NH+]2CCN(c3cc(C)ccc3C)CC2)cc1Cl ZINC000021174760 195289788 /nfs/dbraw/zinc/28/97/88/195289788.db2.gz AFISMHTZSDXTBS-UHFFFAOYSA-N 1 0 461.006 4.308 50 0 JIAARO Cc1cc2c(cc3n2C[C@](C)(C(=O)NC2CCCCCC2)N(CCC[NH+]2CCCCC2)C3=O)o1 ZINC000021526879 195305462 /nfs/dbraw/zinc/30/54/62/195305462.db2.gz AXLCJPGZCKYYJT-HHHXNRCGSA-N 1 0 468.642 4.472 50 0 JIAARO CC[NH+](CC)CCCN1C(=O)c2cc3ccc(OC)cc3n2C[C@]1(C)C(=O)NC1CCCCC1 ZINC000021527477 195305709 /nfs/dbraw/zinc/30/57/09/195305709.db2.gz BZCGPIKYGTWJNA-HHHXNRCGSA-N 1 0 468.642 4.045 50 0 JIAARO Cc1cc(-c2ccc(C)c(S(=O)(=O)N3CCC[C@@H](C[N@@H+]4CCc5ccccc5C4)C3)c2)on1 ZINC000021887434 195325235 /nfs/dbraw/zinc/32/52/35/195325235.db2.gz AJXVKMAWMIZTFY-NRFANRHFSA-N 1 0 465.619 4.417 50 0 JIAARO CC[NH+]1CCN(c2ccc(F)cc2[C@@H](C)NS(=O)(=O)c2ccccc2C(F)(F)F)CC1 ZINC000058438646 195379520 /nfs/dbraw/zinc/37/95/20/195379520.db2.gz ZNCYUZYNHOXFCI-OAHLLOKOSA-N 1 0 459.509 4.026 50 0 JIAARO O=C(CN1CCC[C@H]1[C@@H]1CCC[N@H+](Cc2ccccc2)C1)N1CCC(C(=O)Nc2ccccc2)CC1 ZINC000058027769 195363142 /nfs/dbraw/zinc/36/31/42/195363142.db2.gz YJRMUQWVGCWAGH-IAPPQJPRSA-N 1 0 488.676 4.240 50 0 JIAARO O=C(C[C@@H]1Sc2ccccc2NC1=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000058140731 195366562 /nfs/dbraw/zinc/36/65/62/195366562.db2.gz AQQBYVOJNDGTFP-VWLOTQADSA-N 1 0 472.614 4.450 50 0 JIAARO Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000096402892 130079197 /nfs/dbraw/zinc/07/91/97/130079197.db2.gz SWIKMMFFIIJRSK-FVJVTNMWSA-N 1 0 470.356 4.041 50 0 JIAARO CCC[NH+]1CCN(CCCNC(=O)c2cc3c(-c4ccc(Cl)cc4)nn(C)c3s2)CC1 ZINC000045167480 519858212 /nfs/dbraw/zinc/85/82/12/519858212.db2.gz BTYIGSHNDRGWAD-UHFFFAOYSA-N 1 0 460.047 4.103 50 0 JIAARO CCCC(=O)OC[C@H](O)C[N@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1 ZINC000036306338 519881382 /nfs/dbraw/zinc/88/13/82/519881382.db2.gz YXTPPNKCVNKEPY-HSZRJFAPSA-N 1 0 495.620 4.340 50 0 JIAARO CCOC[C@H](O)C[N@H+](CCC(C)C)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1 ZINC000036309858 520153265 /nfs/dbraw/zinc/15/32/65/520153265.db2.gz ZXNHOOYOSGDGRG-QPPBQGQZSA-N 1 0 492.657 4.138 50 0 JIAARO CC[NH+](CC)CCCn1c(S[C@H](C)C(=O)NCc2ccc(C)cc2)nc2ccccc2c1=O ZINC000021604919 520640119 /nfs/dbraw/zinc/64/01/19/520640119.db2.gz DBHZSZNSVUHVLR-HXUWFJFHSA-N 1 0 466.651 4.234 50 0 JIAARO CC[NH+](CC)CCNC(=O)[C@H](C)C1CCN(C(=O)c2ccc3oc(-c4ccccc4)nc3c2)CC1 ZINC000065005653 520681338 /nfs/dbraw/zinc/68/13/38/520681338.db2.gz SNLOXDWKLLEGOQ-HXUWFJFHSA-N 1 0 476.621 4.441 50 0 JIAARO CCOC(=O)CCc1c(C)c2ccc3c(c2oc1=O)CN(C1CC(C)(C)[NH2+]C(C)(C)C1)CO3 ZINC000013607340 520716605 /nfs/dbraw/zinc/71/66/05/520716605.db2.gz GBYHAPLZDXJICI-UHFFFAOYSA-N 1 0 456.583 4.058 50 0 JIAARO CC[NH+](CC)[C@H]1CCN(C(=O)c2cnn(-c3nccc(-c4ccccc4F)n3)c2C(C)C)C1 ZINC000014974713 520872479 /nfs/dbraw/zinc/87/24/79/520872479.db2.gz NJRJAKFYQTXBMY-SFHVURJKSA-N 1 0 450.562 4.148 50 0 JIAARO CCOC(=O)N1CCC([NH2+][C@H]2CCc3c(sc4ncn(CCCc5ccccc5)c(=O)c43)C2)CC1 ZINC000012278796 520931550 /nfs/dbraw/zinc/93/15/50/520931550.db2.gz IAFBLZFUYDIKLA-NRFANRHFSA-N 1 0 494.661 4.159 50 0 JIAARO CCOC(=O)N1CCN(c2nc3ccc(C)cc3cc2C[NH2+]CCc2ccc(OC)c(OC)c2)CC1 ZINC000014982380 520961486 /nfs/dbraw/zinc/96/14/86/520961486.db2.gz YOWUNLYSRNGHKV-UHFFFAOYSA-N 1 0 492.620 4.171 50 0 JIAARO CCC[C@]1(C2CC[NH+](Cc3ccc(CC(C)C)cc3)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O ZINC000012206762 521313890 /nfs/dbraw/zinc/31/38/90/521313890.db2.gz UWIPXBMPSCMHQA-RPLLCQBOSA-N 1 0 455.643 4.367 50 0 JIAARO CCOC(=O)c1c(C)c(C(=O)Nc2ccc(C)cc2C)sc1NC(=O)C[N@H+](C)CC1CC1 ZINC000048345886 521387269 /nfs/dbraw/zinc/38/72/69/521387269.db2.gz SHHCPMPVCJJRTB-UHFFFAOYSA-N 1 0 457.596 4.383 50 0 JIAARO CC[N@@H+]1CCC[C@H]1CNS(=O)(=O)c1c2oc(C(=O)N3CCCCCC3)c(C)c2cc(C)c1C ZINC000065010990 521658616 /nfs/dbraw/zinc/65/86/16/521658616.db2.gz GQZFNIGMPPPPPU-FQEVSTJZSA-N 1 0 475.655 4.137 50 0 JIAARO CCCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H]([NH2+]CC1(c3ccccc3)CCCCC1)C2 ZINC000014749251 521664658 /nfs/dbraw/zinc/66/46/58/521664658.db2.gz GHSAQSNAUVGURG-QHCPKHFHSA-N 1 0 464.654 4.115 50 0 JIAARO C[NH+](C)CCN(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)CCc1ccccc1 ZINC000034921490 521749000 /nfs/dbraw/zinc/74/90/00/521749000.db2.gz NYZQBYCHJAQIMH-UHFFFAOYSA-N 1 0 484.593 4.116 50 0 JIAARO COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)NCC3CC[NH+](C(C)C)CC3)c21 ZINC000012452228 522139456 /nfs/dbraw/zinc/13/94/56/522139456.db2.gz FDRUNQOJNOZGGK-UHFFFAOYSA-N 1 0 483.657 4.052 50 0 JIAARO COc1cc(C[NH2+]CCc2ccccc2)cc(Br)c1OCC(=O)NCc1ccccc1 ZINC000020500283 522456853 /nfs/dbraw/zinc/45/68/53/522456853.db2.gz LJRDJTKQLKVAGX-UHFFFAOYSA-N 1 0 483.406 4.485 50 0 JIAARO COc1cc(NC(=O)C2(N(C=O)C[C@H]3CCC[N@@H+]4CCCC[C@@H]34)CCCCC2)cc(OC)c1 ZINC000033435678 522647175 /nfs/dbraw/zinc/64/71/75/522647175.db2.gz JLPYNQCQUQSIHQ-YKSBVNFPSA-N 1 0 457.615 4.068 50 0 JIAARO COc1cc(NCc2cccn2-c2nnc(N3CC[NH+](C4CCCCC4)CC3)s2)cc(OC)c1 ZINC000021880778 522749138 /nfs/dbraw/zinc/74/91/38/522749138.db2.gz QUSMJIIVYJCFQL-UHFFFAOYSA-N 1 0 482.654 4.413 50 0 JIAARO CCc1noc(C)c1C(=O)N1CCc2c(cc(-c3cccc(F)c3)c(=O)n2CC[NH+]2CCCCC2)C1 ZINC000014533714 522826953 /nfs/dbraw/zinc/82/69/53/522826953.db2.gz HWWPKFSDYVCINW-UHFFFAOYSA-N 1 0 492.595 4.198 50 0 JIAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl ZINC000033131363 523170676 /nfs/dbraw/zinc/17/06/76/523170676.db2.gz CECLSBBWZUNIQO-LJQANCHMSA-N 1 0 470.079 4.289 50 0 JIAARO CC[C@H]1C[N@H+](CCC(=O)N(C)Cc2ccc(OC)c3ncccc23)Cc2cc(OC)ccc2O1 ZINC000012218152 523271541 /nfs/dbraw/zinc/27/15/41/523271541.db2.gz VCZGMJPHZWOYTC-NRFANRHFSA-N 1 0 463.578 4.274 50 0 JIAARO COCCCN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CC[NH+](Cc1ccc(O)cc1)CC2 ZINC000014732503 523288690 /nfs/dbraw/zinc/28/86/90/523288690.db2.gz PRXLJGMXIWJJJS-UHFFFAOYSA-N 1 0 487.600 4.381 50 0 JIAARO CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H]([N@H+](C)Cc1nc(-c3ccccc3)cs1)C2 ZINC000014745411 523613670 /nfs/dbraw/zinc/61/36/70/523613670.db2.gz RKZXOMPDAVJABS-IBGZPJMESA-N 1 0 481.691 4.205 50 0 JIAARO COCC[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC)C[C@H](O)COC(C)C ZINC000036305725 523736142 /nfs/dbraw/zinc/73/61/42/523736142.db2.gz GMROZXURKWBAAC-QFIPXVFZSA-N 1 0 483.609 4.122 50 0 JIAARO COc1ccc(C(=O)Nc2ccc3c(c2)nc(CN2CC[NH+](Cc4ccccc4)CC2)n3C)cc1 ZINC000022804847 523756143 /nfs/dbraw/zinc/75/61/43/523756143.db2.gz BJBIPGZEMALUDE-UHFFFAOYSA-N 1 0 469.589 4.152 50 0 JIAARO COCCN1C(=O)c2ccccc2[C@H](C(=O)NCCC[N@H+]2C[C@H](C)C[C@H](C)C2)[C@@H]1c1cccs1 ZINC000020508116 523810679 /nfs/dbraw/zinc/81/06/79/523810679.db2.gz LWKMNJOHRZCBPE-IKVMQTKTSA-N 1 0 483.678 4.159 50 0 JIAARO CCc1ccc(-c2cc3n(n2)C[C@@](C)(C(=O)NC2CCCCC2)N(CC[NH+](CC)CC)C3=O)cc1 ZINC000021852964 523856022 /nfs/dbraw/zinc/85/60/22/523856022.db2.gz LGNWGCWLMAAIJL-NDEPHWFRSA-N 1 0 479.669 4.118 50 0 JIAARO CCc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN(CC[NH+]3CCCC3)CC2)cc1 ZINC000022781408 523863787 /nfs/dbraw/zinc/86/37/87/523863787.db2.gz PLXLANXOLSKMHN-UHFFFAOYSA-N 1 0 471.649 4.014 50 0 JIAARO COc1ccc(CCN2C(=O)N(C(C)C)C(=O)C23CC[NH+](Cc2cn(C)c4ccccc24)CC3)cc1 ZINC000014753009 523944499 /nfs/dbraw/zinc/94/44/99/523944499.db2.gz GRAKKNHMTUKUJD-UHFFFAOYSA-N 1 0 488.632 4.437 50 0 JIAARO CCc1ccc(Oc2nccnc2N2CCC(C(=O)NCC[NH+]3CCCCCC3)CC2)cc1 ZINC000033288334 524008882 /nfs/dbraw/zinc/00/88/82/524008882.db2.gz DMBNKKCRQDCIJN-UHFFFAOYSA-N 1 0 451.615 4.040 50 0 JIAARO CO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CC[NH+](Cc1ccc(OC(F)F)cc1)CC2 ZINC000014881740 524022577 /nfs/dbraw/zinc/02/25/77/524022577.db2.gz MOHCLGPDFKNLTH-PKTZIBPZSA-N 1 0 476.589 4.371 50 0 JIAARO COc1ccc(C[NH+]2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3cc(C)nn3C)CC2)cc1 ZINC000012244147 524024587 /nfs/dbraw/zinc/02/45/87/524024587.db2.gz QLXFTADHJWHHDP-SANMLTNESA-N 1 0 460.622 4.333 50 0 JIAARO C[C@@H]1CCCC[N@@H+]1CCNC(=O)c1ccc(OCc2nnc(C(=O)Nc3ccccc3F)s2)cc1 ZINC000033114332 524112110 /nfs/dbraw/zinc/11/21/10/524112110.db2.gz XAHUKHZIZCCUBX-QGZVFWFLSA-N 1 0 497.596 4.113 50 0 JIAARO COc1ccc(COC[C@@H](O)C[NH+]2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000016044162 524118040 /nfs/dbraw/zinc/11/80/40/524118040.db2.gz HINWCKNQJIZZKP-MHZLTWQESA-N 1 0 461.602 4.221 50 0 JIAARO Cc1ccc(C)c(OCc2nnc(S[C@@H](C)C(=O)N[C@H]3CC[N@H+](Cc4ccccc4)C3)o2)c1 ZINC000048361872 524184207 /nfs/dbraw/zinc/18/42/07/524184207.db2.gz QFPVRUHNAQOFGW-FPOVZHCZSA-N 1 0 466.607 4.137 50 0 JIAARO Cc1ccc(C[NH+]2CCC(CNC(=O)CC3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)CC2)cc1 ZINC000033254573 524436444 /nfs/dbraw/zinc/43/64/44/524436444.db2.gz YTTPILRNHHCPRP-UHFFFAOYSA-N 1 0 497.705 4.123 50 0 JIAARO Cc1ccc(C[NH+]2CCC(CNC(=O)c3nnc(C(=O)Nc4cccc(Cl)c4)s3)CC2)cc1 ZINC000033060351 524436917 /nfs/dbraw/zinc/43/69/17/524436917.db2.gz KOADXLRUTMDOTR-UHFFFAOYSA-N 1 0 484.025 4.394 50 0 JIAARO Cc1cccc(OC[C@H]2c3ccsc3CCN2C(=O)C[N@H+](C[C@H](O)COC(C)(C)C)C2CC2)c1 ZINC000036309478 524766372 /nfs/dbraw/zinc/76/63/72/524766372.db2.gz BVAUONZMURLACZ-URXFXBBRSA-N 1 0 486.678 4.202 50 0 JIAARO C[C@@H](Cc1ccccn1)[NH2+]C1CCN(c2ccc(CC(=O)NCCc3cccc(F)c3)cc2)CC1 ZINC000014889336 524923475 /nfs/dbraw/zinc/92/34/75/524923475.db2.gz ADJSAANPEQJCIC-QFIPXVFZSA-N 1 0 474.624 4.312 50 0 JIAARO COc1ccc(OCC[NH2+]CC(=O)N2N=C(c3ccccc3)C[C@@H]2c2ccc(OC)cc2)cc1 ZINC000016695685 524962504 /nfs/dbraw/zinc/96/25/04/524962504.db2.gz XHMXEUPTXURWCR-AREMUKBSSA-N 1 0 459.546 4.050 50 0 JIAARO COc1ccc([C@@H](CNC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)[NH+]2CCCCC2)cc1 ZINC000021805246 525185940 /nfs/dbraw/zinc/18/59/40/525185940.db2.gz RSMGJPIUDNDORL-JOCHJYFZSA-N 1 0 463.534 4.078 50 0 JIAARO C[C@@H]1C[C@@H](C)C[NH+](CCCN2C(=O)c3nc4ccccc4n3C[C@@]2(C)C(=O)NC2CCCCCC2)C1 ZINC000021862277 525207978 /nfs/dbraw/zinc/20/79/78/525207978.db2.gz HSNBAEHROYSCRL-QLVXXPONSA-N 1 0 493.696 4.458 50 0 JIAARO Cc1ccc(NC(=O)c2nnc(C(=O)NCC3CC[NH+](Cc4ccc(Cl)cc4)CC3)s2)cc1 ZINC000033061079 525260980 /nfs/dbraw/zinc/26/09/80/525260980.db2.gz DVENPXWILVTKSM-UHFFFAOYSA-N 1 0 484.025 4.394 50 0 JIAARO Cc1ccc(NC(=O)c2nnc(C(=O)NCCC[NH+]3CCC(Cc4ccccc4)CC3)s2)cc1 ZINC000033060436 525261443 /nfs/dbraw/zinc/26/14/43/525261443.db2.gz MPTUOKBFHXWAAR-UHFFFAOYSA-N 1 0 477.634 4.173 50 0 JIAARO Cc1ccccc1OCc1nnc(C(=O)Nc2ccc(C(=O)NCC[N@H+]3CCCC[C@@H]3C)cc2)s1 ZINC000033031716 525317839 /nfs/dbraw/zinc/31/78/39/525317839.db2.gz NBSJQEVFZGJGQZ-IBGZPJMESA-N 1 0 493.633 4.282 50 0 JIAARO Cc1ccc(OCc2nnc(C(=O)Nc3cccc(C(=O)NCC[N@H+]4CCCC[C@@H]4C)c3)s2)cc1 ZINC000033027879 525449008 /nfs/dbraw/zinc/44/90/08/525449008.db2.gz ATFYEHCDNRCSJL-IBGZPJMESA-N 1 0 493.633 4.282 50 0 JIAARO Cc1ccc(OCc2nnc(C(=O)Nc3ccc(C(=O)NCC[N@H+]4CCCC[C@@H]4C)cc3)s2)cc1 ZINC000033032240 525449965 /nfs/dbraw/zinc/44/99/65/525449965.db2.gz RAQYMFCJHTUHBO-IBGZPJMESA-N 1 0 493.633 4.282 50 0 JIAARO Cc1c(C(=O)N2CCC([N@@H+]3CCC[C@@H](O)C3)CC2)sc2ncnc(NCCCc3ccccc3)c12 ZINC000014986798 525567730 /nfs/dbraw/zinc/56/77/30/525567730.db2.gz FLZNFFGZZJVVCA-JOCHJYFZSA-N 1 0 493.677 4.106 50 0 JIAARO Cc1ccc(-n2cc3c(c(C(=O)NCC[N@@H+](C)Cc4ccccc4)c2=O)CC(C)(C)CC3=O)cc1 ZINC000065000446 525909952 /nfs/dbraw/zinc/90/99/52/525909952.db2.gz AQNDJTAYKQMGPU-UHFFFAOYSA-N 1 0 471.601 4.163 50 0 JIAARO COc1cccc(C[N@H+](C[C@H](O)COCc2ccccc2)C[C@@H]2CC(c3ccc(F)cc3)=NO2)c1 ZINC000036146426 525924174 /nfs/dbraw/zinc/92/41/74/525924174.db2.gz QVBSPQZTLXUGPX-BDYUSTAISA-N 1 0 478.564 4.407 50 0 JIAARO Cc1ccc2[nH]c(N3CCC[C@H](C(=O)NCCC[NH+]4CCN(c5cc(C)ccc5C)CC4)C3)nc2c1 ZINC000033072217 526251786 /nfs/dbraw/zinc/25/17/86/526251786.db2.gz UOSMIPKPVQZDKF-DEOSSOPVSA-N 1 0 488.680 4.033 50 0 JIAARO O=C(NCC[NH+]1CCCC1)c1cn2c(n1)CC[C@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2 ZINC000034899107 526306409 /nfs/dbraw/zinc/30/64/09/526306409.db2.gz JSTVIDXUFGUCFK-AWEZNQCLSA-N 1 0 474.449 4.476 50 0 JIAARO Fc1ccc(C[NH+]2CCC(c3nnc(SCCN4CCOCC4)n3Cc3ccccc3)CC2)cc1 ZINC000014981527 526331398 /nfs/dbraw/zinc/33/13/98/526331398.db2.gz GPNXOUQJRIRISX-UHFFFAOYSA-N 1 0 495.668 4.269 50 0 JIAARO O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 ZINC000048263537 526656380 /nfs/dbraw/zinc/65/63/80/526656380.db2.gz IGUOVVRJFNIWQV-FXKZTYDZSA-N 1 0 463.666 4.496 50 0 JIAARO O=C(c1ccc(N2CCC([NH2+]CC3C4CC5CC(C4)CC3C5)CC2)cc1)N1CCC[C@H](CO)C1 ZINC000012456148 526697036 /nfs/dbraw/zinc/69/70/36/526697036.db2.gz QBBTYJLLKJCVLZ-FIIIRGETSA-N 1 0 465.682 4.162 50 0 JIAARO O=c1cccc2n1C[C@@H]1C[C@H]2C[N@@H+](CCOc2ccc3cc(-c4ccccc4)c(=O)oc3c2)C1 ZINC000008878685 527488248 /nfs/dbraw/zinc/48/82/48/527488248.db2.gz LBKHKEDFEAJSBE-KNQAVFIVSA-N 1 0 454.526 4.120 50 0 biogenic JIAARO O=C(NC1CCCC1)c1ccc(N2CCC([NH2+]Cc3cnn(-c4cccc(F)c4)c3)CC2)cc1 ZINC000014997506 527511537 /nfs/dbraw/zinc/51/15/37/527511537.db2.gz ZXSYMOLMSUYBEQ-UHFFFAOYSA-N 1 0 461.585 4.442 50 0 JIAARO O=C(NCC1([NH+]2CCCCC2)CCCCC1)c1cccc(NS(=O)(=O)c2ccccc2)c1 ZINC000012525996 527571321 /nfs/dbraw/zinc/57/13/21/527571321.db2.gz NEWRCPYUHOCCFK-UHFFFAOYSA-N 1 0 455.624 4.406 50 0 JIAARO CCCC[NH2+]C[C@H](O)COc1c2sc3nc4n(c(=O)c3c2ccc1Br)CCCCC4 ZINC000002895919 554409425 /nfs/dbraw/zinc/40/94/25/554409425.db2.gz ZMDCUAVEWIFNMR-AWEZNQCLSA-N 1 0 494.455 4.230 50 0 JIAARO CCC[NH+](CCC)CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OC)cc2)[C@H]1c1ccc(OC)cc1 ZINC000004800155 554481950 /nfs/dbraw/zinc/48/19/50/554481950.db2.gz FJZROMHESKRYIG-RSXGOPAZSA-N 1 0 467.610 4.036 50 0 JIAARO O=C(NCCC[NH+]1CCN(c2ccc(F)cc2)CC1)c1ccc2nc(N3CCCCC3)sc2c1 ZINC000008912701 554803298 /nfs/dbraw/zinc/80/32/98/554803298.db2.gz DGVAVOIHLJQLKN-UHFFFAOYSA-N 1 0 481.641 4.368 50 0 JIAARO C[C@H]1CCC[C@H](C)[NH+]1CCCNC(=O)Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O ZINC000008933102 554826854 /nfs/dbraw/zinc/82/68/54/554826854.db2.gz KBWZOCQSFKHPLO-VXKWHMMOSA-N 1 0 485.632 4.169 50 0 JIAARO CC[NH+](CC)CCCn1c2ccc(S(=O)(=O)N3CCCCC3)cc2nc1-c1ccccn1 ZINC000009120380 554913249 /nfs/dbraw/zinc/91/32/49/554913249.db2.gz QZLGOIMIAHMPOG-UHFFFAOYSA-N 1 0 455.628 4.005 50 0 JIAARO CCc1ccc2nc(N(CCC[NH+](C)C)C(=O)CCS(=O)(=O)c3ccccc3)sc2c1 ZINC000009151894 554939248 /nfs/dbraw/zinc/93/92/48/554939248.db2.gz UQVCXUQDJSFDON-UHFFFAOYSA-N 1 0 459.637 4.007 50 0 JIAARO O=C(NCC[NH+]1CCC(Cc2ccccc2)CC1)c1cnn(-c2ccc(F)cc2)c1-n1cccc1 ZINC000009211682 554981481 /nfs/dbraw/zinc/98/14/81/554981481.db2.gz LBZICTOBNVEZOT-UHFFFAOYSA-N 1 0 471.580 4.487 50 0 JIAARO C[NH+]1CCC(N(Cc2ccccn2)S(=O)(=O)c2ccc(-c3cc(C(F)(F)F)on3)s2)CC1 ZINC000009228986 555003110 /nfs/dbraw/zinc/00/31/10/555003110.db2.gz VZNHHULGPRPGLA-UHFFFAOYSA-N 1 0 486.541 4.102 50 0 JIAARO C[NH+](C)CCN(Cc1cccs1)S(=O)(=O)c1ccc(-c2cc(C(F)(F)F)on2)s1 ZINC000009268800 555044026 /nfs/dbraw/zinc/04/40/26/555044026.db2.gz GYPIYXRHWIQMMM-UHFFFAOYSA-N 1 0 465.544 4.236 50 0 JIAARO CC(C)OCCC[N@H+](C)C1CCN(S(=O)(=O)c2ccc(-c3cc(C(F)(F)F)on3)s2)CC1 ZINC000009268803 555044031 /nfs/dbraw/zinc/04/40/31/555044031.db2.gz HOHBOAIISLDSLW-UHFFFAOYSA-N 1 0 495.589 4.322 50 0 JIAARO Cc1ccc2c(c1)N(C(=O)CCC(=O)NCCC[NH+]1CCC(Cc3ccccc3)CC1)C[C@@H](C)O2 ZINC000009287026 555060467 /nfs/dbraw/zinc/06/04/67/555060467.db2.gz JOBRTBXPALBZGF-HSZRJFAPSA-N 1 0 477.649 4.350 50 0 JIAARO CC[C@H]1CN(C(=O)N2CCC(C(=O)NCCC[N@@H+]3CCc4ccccc4C3)CC2)c2ccccc2O1 ZINC000009406038 555165583 /nfs/dbraw/zinc/16/55/83/555165583.db2.gz QADGVABRLHXCKK-VWLOTQADSA-N 1 0 490.648 4.061 50 0 JIAARO CCCC[N@H+](CC)CCCNC(=O)[C@H]1c2ccccc2C(=O)N2CCc3cc(OC)c(OC)cc3[C@H]12 ZINC000009559268 555353504 /nfs/dbraw/zinc/35/35/04/555353504.db2.gz PRUGRARUEHCLGD-RRPNLBNLSA-N 1 0 493.648 4.169 50 0 JIAARO O=C(CNC(=O)C[N@@H+](Cc1ccc(F)cc1)C1CCCCC1)Nc1ccc(F)c(F)c1F ZINC000009670839 555388646 /nfs/dbraw/zinc/38/86/46/555388646.db2.gz KVOUXRPWUFKJKT-UHFFFAOYSA-N 1 0 451.464 4.133 50 0 JIAARO Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC[C@H](c3ccccc3)[NH+]3CCCC3)cc2)cc1 ZINC000009593358 555408706 /nfs/dbraw/zinc/40/87/06/555408706.db2.gz NEQHWXHMNRCMJK-AREMUKBSSA-N 1 0 477.630 4.387 50 0 JIAARO CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC[C@H](c3ccco3)[NH+]3CCCC3)cc2)cc1 ZINC000009689954 555417072 /nfs/dbraw/zinc/41/70/72/555417072.db2.gz CTKVHGNAJBOINT-HSZRJFAPSA-N 1 0 483.590 4.046 50 0 JIAARO COc1cccc([C@@H](C[NH2+][C@H](C)C(=O)N2CC(=O)Nc3ccccc32)c2c[nH]c3ccccc32)c1OC ZINC000009723373 555454886 /nfs/dbraw/zinc/45/48/86/555454886.db2.gz OSVDUXRVUCHTLT-XMSQKQJNSA-N 1 0 498.583 4.280 50 0 JIAARO CC[NH+](CC)CCCn1c2c(c(SCC(=O)Nc3ccc(C(C)C)cc3)nc1=O)CCC2 ZINC000009746296 555478128 /nfs/dbraw/zinc/47/81/28/555478128.db2.gz ASEDWQCMMLWBMK-UHFFFAOYSA-N 1 0 456.656 4.318 50 0 JIAARO CCOc1cc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)ccc1OCc1ccc(Cl)cc1 ZINC000019922727 555539916 /nfs/dbraw/zinc/53/99/16/555539916.db2.gz OEFIQMOFTOGSRZ-UHFFFAOYSA-N 1 0 475.010 4.297 50 0 JIAARO COc1ccc(-c2cc(=O)[nH]c(N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)n2)cc1 ZINC000019943518 555561562 /nfs/dbraw/zinc/56/15/62/555561562.db2.gz CDGBGYJEUVDSPO-UHFFFAOYSA-N 1 0 452.558 4.357 50 0 JIAARO COc1cc(-c2nc(CC(=O)NC3CC[NH+](Cc4ccccc4)CC3)cs2)cc(OC)c1OC ZINC000013691869 555586165 /nfs/dbraw/zinc/58/61/65/555586165.db2.gz PZOLDSRLSHOKDT-UHFFFAOYSA-N 1 0 481.618 4.159 50 0 JIAARO C[NH+]1CCN(c2ccc(CNC(=O)c3cc(-c4ccc(F)cc4)nc4ccccc43)cn2)CC1 ZINC000014075838 555679792 /nfs/dbraw/zinc/67/97/92/555679792.db2.gz JDLSJOOOGBCPNB-UHFFFAOYSA-N 1 0 455.537 4.118 50 0 JIAARO O[C@H](CN1CCN(c2cccc(C(F)(F)F)c2)CC1)C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000020177292 555682764 /nfs/dbraw/zinc/68/27/64/555682764.db2.gz YHKPPRDMEUBZLB-VWLOTQADSA-N 1 0 461.572 4.143 50 0 JIAARO CC(C)[C@H]([NH2+]CC(=O)Nc1cc(Cl)ccc1-n1cncn1)c1ccc2c(c1)OCCCO2 ZINC000014142374 555707902 /nfs/dbraw/zinc/70/79/02/555707902.db2.gz LBXDGPLMONGXAU-QHCPKHFHSA-N 1 0 455.946 4.007 50 0 JIAARO CCOC(=O)C1C(C[N@@H+]2CC[C@H](c3ccc(C)cc3)C2)=NC(=O)N[C@@H]1c1ccc(OC(C)C)cc1 ZINC000020214633 555710409 /nfs/dbraw/zinc/71/04/09/555710409.db2.gz CRDPUDAOORRLLK-BKMJKUGQSA-N 1 0 477.605 4.443 50 0 JIAARO COc1ccc(-c2nn(C)c3sc(C(=O)NCCC[NH+]4C[C@H](C)C[C@@H](C)C4)cc23)cc1OC ZINC000020233682 555724608 /nfs/dbraw/zinc/72/46/08/555724608.db2.gz JBSBQTNYEORTIT-IAGOWNOFSA-N 1 0 470.639 4.417 50 0 JIAARO Cc1oc(-c2ccc(C)cc2)nc1CSCC(=O)NCCN1CC[NH+](Cc2ccccc2)CC1 ZINC000020241318 555737043 /nfs/dbraw/zinc/73/70/43/555737043.db2.gz YNUOPYYIZFHGGT-UHFFFAOYSA-N 1 0 478.662 4.126 50 0 JIAARO CCc1ccc([C@H](CNC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)[NH+](C)C)cc1 ZINC000011604057 555789504 /nfs/dbraw/zinc/78/95/04/555789504.db2.gz CBCHRBWNSJWUBB-QHCPKHFHSA-N 1 0 486.454 4.283 50 0 JIAARO CC(C)C[NH+]1CCC(CNC(=O)c2cc3nc(C4CCC4)n(C)c3c(NC(=O)[C@H]3CCCO3)c2)CC1 ZINC000011788016 555822236 /nfs/dbraw/zinc/82/22/36/555822236.db2.gz YRSJZHUJIGVHIR-XMMPIXPASA-N 1 0 495.668 4.056 50 0 JIAARO COCCCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[N@H+](Cc2ccc3ccccc3c2)C1 ZINC000014538811 555828244 /nfs/dbraw/zinc/82/82/44/555828244.db2.gz HCDUORYSSHAPNC-BJKOFHAPSA-N 1 0 477.580 4.208 50 0 JIAARO COC(=O)C1CC[NH+](Cc2ccc3c(c2)CN(C(=O)c2ccc4ccccc4c2)CCO3)CC1 ZINC000011839897 555832895 /nfs/dbraw/zinc/83/28/95/555832895.db2.gz WLVJZVIOTAZYBW-UHFFFAOYSA-N 1 0 458.558 4.260 50 0 JIAARO CCCCn1cnc2sc3c(c2c1=O)CC[C@@H]([NH2+]Cc1cnn(-c2ccccc2OC)c1)C3 ZINC000020599918 555841357 /nfs/dbraw/zinc/84/13/57/555841357.db2.gz QROWNEUQQRSFHY-GOSISDBHSA-N 1 0 463.607 4.100 50 0 JIAARO Cc1ccc(C[N@H+]2CCN(C(=S)NCC(=O)N[C@H]3CCCC[C@H]3C)CC23CCCCC3)cc1 ZINC000020688032 555847224 /nfs/dbraw/zinc/84/72/24/555847224.db2.gz FQUWDKZMTAUNSB-VWNXMTODSA-N 1 0 470.727 4.385 50 0 JIAARO COc1cccc(CCn2cnc3sc4c(c3c2=O)CC[C@@H]([NH2+]CCc2ccccc2)C4)c1 ZINC000015002872 555847921 /nfs/dbraw/zinc/84/79/21/555847921.db2.gz CJZVFBAGBIHHCE-OAQYLSRUSA-N 1 0 459.615 4.399 50 0 JIAARO C[NH+](C)CC(C)(C)CNC(=O)c1cnn(-c2nccc(-c3cc4ccccc4o3)n2)c1C1CC1 ZINC000011910119 555857397 /nfs/dbraw/zinc/85/73/97/555857397.db2.gz FBKHHIHHQBAJQJ-UHFFFAOYSA-N 1 0 458.566 4.271 50 0 JIAARO O=c1c2c(ncn1CCCc1ccncc1)sc1c2CC[C@H]([NH2+]Cc2c(F)cccc2F)C1 ZINC000015071017 555870561 /nfs/dbraw/zinc/87/05/61/555870561.db2.gz ZKJVZNFITWPKQU-KRWDZBQOSA-N 1 0 466.557 4.411 50 0 JIAARO Cc1cccc(C[NH+]2CCN(c3cccc4c3C(=O)N(CCc3cccc(F)c3)C4=O)CC2)c1 ZINC000015071914 555870904 /nfs/dbraw/zinc/87/09/04/555870904.db2.gz KYGDFKVQOWWWHG-UHFFFAOYSA-N 1 0 457.549 4.295 50 0 JIAARO CC[C@@]1(C2CC[NH+](Cc3cc(C)ccc3C)CC2)NC(=O)N(C[C@H]2COc3ccccc3O2)C1=O ZINC000011976544 555875886 /nfs/dbraw/zinc/87/58/86/555875886.db2.gz SDHFLNXNDCPISI-FIPFOOKPSA-N 1 0 477.605 4.056 50 0 JIAARO C[N@@H+]1CC[C@@]2(CCN(C(=O)c3cnn(-c4nccc(-c5cc6ccccc6o5)n4)c3C3CC3)C2)C1 ZINC000011997655 555879729 /nfs/dbraw/zinc/87/97/29/555879729.db2.gz GTLOPFQZOJZAOJ-HHHXNRCGSA-N 1 0 468.561 4.121 50 0 JIAARO O=C(NC[C@@H]1CCC2(CC[NH+](Cc3cccn3-c3ccc(Cl)cn3)CC2)O1)c1ccco1 ZINC000012024899 555885984 /nfs/dbraw/zinc/88/59/84/555885984.db2.gz AUTNGTQMCMMHRU-FQEVSTJZSA-N 1 0 454.958 4.062 50 0 JIAARO O=C1N[C@](Cc2ccccc2Cl)(C2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)C(=O)N1CC1CC1 ZINC000012037764 555890996 /nfs/dbraw/zinc/89/09/96/555890996.db2.gz LUUQXMPEHJFZHN-MUUNZHRXSA-N 1 0 494.035 4.430 50 0 JIAARO O=C(N[C@H]1CC[N@H+](Cc2ccccc2)C1)c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1 ZINC000015539183 555913748 /nfs/dbraw/zinc/91/37/48/555913748.db2.gz MHYOUKFFSVAUSC-QFIPXVFZSA-N 1 0 469.994 4.145 50 0 JIAARO O=C(Cc1ccc(N2CCC([NH2+][C@H](CCn3ccnc3)c3ccccc3)CC2)cc1)N1CCCC1 ZINC000012151524 555924132 /nfs/dbraw/zinc/92/41/32/555924132.db2.gz WNCGVHBMRKKRHC-MUUNZHRXSA-N 1 0 471.649 4.438 50 0 JIAARO CCN(CC[NH+](CC)CC)C(=O)c1cc(NC(=O)C2CCCCC2)cc2ncn(CCOC)c21 ZINC000012152729 555927031 /nfs/dbraw/zinc/92/70/31/555927031.db2.gz AMKMTGTWUDDTGW-UHFFFAOYSA-N 1 0 471.646 4.005 50 0 JIAARO C[C@]1(C2CC[NH+](Cc3cccc(C(F)(F)F)c3)CC2)NC(=O)N(Cc2ccsc2)C1=O ZINC000012155916 555927948 /nfs/dbraw/zinc/92/79/48/555927948.db2.gz QOLBQEASAZAOBM-OAQYLSRUSA-N 1 0 451.514 4.490 50 0 JIAARO O=C(Nc1ccc(N2CCC([NH2+]CCCN3CCCC3=O)CC2)cc1)c1cccc(Cl)c1 ZINC000012161822 555931293 /nfs/dbraw/zinc/93/12/93/555931293.db2.gz XNZLMLHMQMSNKE-UHFFFAOYSA-N 1 0 455.002 4.163 50 0 JIAARO C[N@H+](CCCNC(=O)C1CCN(c2nc3ccccc3n3cccc23)CC1)Cc1ccccc1 ZINC000015676910 555940552 /nfs/dbraw/zinc/94/05/52/555940552.db2.gz CIGBPDWPBWQPQN-UHFFFAOYSA-N 1 0 455.606 4.342 50 0 JIAARO Cc1nn(-c2ccc(C)cc2)c(-n2cccc2)c1C(=O)NCCC[N@@H+]1CCc2ccccc2C1 ZINC000015681420 555950287 /nfs/dbraw/zinc/95/02/87/555950287.db2.gz KUPVWJFXDHKWNX-UHFFFAOYSA-N 1 0 453.590 4.458 50 0 JIAARO Cc1c(Cl)cccc1-n1ncc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1C1CC[NH2+]CC1 ZINC000015727093 555966246 /nfs/dbraw/zinc/96/62/46/555966246.db2.gz CMIVPNNRWCWBHH-UHFFFAOYSA-N 1 0 482.003 4.403 50 0 JIAARO Cc1nn(-c2ccc(Cl)cc2)cc1-c1noc(C(=O)NCCC[N@@H+]2CCc3ccccc3C2)n1 ZINC000015729775 555970759 /nfs/dbraw/zinc/97/07/59/555970759.db2.gz OQESQHNJLRDAOX-UHFFFAOYSA-N 1 0 476.968 4.062 50 0 JIAARO C[NH+]1CCN(Cc2nc3ccccc3c(=O)n2Cc2nc(C34CC5CC(CC(C5)C3)C4)cs2)CC1 ZINC000022923376 555976201 /nfs/dbraw/zinc/97/62/01/555976201.db2.gz NRVXAGMEZVPEKH-UHFFFAOYSA-N 1 0 489.689 4.117 50 0 JIAARO O=C(NCC1CC[NH+](Cc2ccccc2F)CC1)C1CCN(c2nc3cccnc3s2)CC1 ZINC000015770343 555988600 /nfs/dbraw/zinc/98/86/00/555988600.db2.gz FNWOTSGJBLVBKL-UHFFFAOYSA-N 1 0 467.614 4.075 50 0 JIAARO C[NH+]1CCN(CCCNC(=O)CCc2cn(Cc3ccccc3Cl)c3ccccc23)CC1 ZINC000022936472 555989434 /nfs/dbraw/zinc/98/94/34/555989434.db2.gz WGPORJZRYJUVLY-UHFFFAOYSA-N 1 0 453.030 4.029 50 0 JIAARO C[NH+]1CCN(CCNC(=O)c2ccc3nc(-c4ccc(F)cc4)c(-c4ccc(F)cc4)nc3c2)CC1 ZINC000022938954 555992275 /nfs/dbraw/zinc/99/22/75/555992275.db2.gz KOMRTHWJNSSNLB-UHFFFAOYSA-N 1 0 487.554 4.219 50 0 JIAARO COCc1ccc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CC[N@@H+](Cc2cc(C)ccc2C)CC3)o1 ZINC000023130161 556019231 /nfs/dbraw/zinc/01/92/31/556019231.db2.gz VIYNYIAOUSJCRR-QHCPKHFHSA-N 1 0 479.625 4.210 50 0 JIAARO COc1cccc([C@@H](CNC(=O)[C@H](NC(=O)c2ccc(Cl)cc2Cl)C(C)C)[NH+](C)C)c1 ZINC000023236785 556033018 /nfs/dbraw/zinc/03/30/18/556033018.db2.gz BWEZXIWVBXTWAD-NHCUHLMSSA-N 1 0 466.409 4.176 50 0 JIAARO COc1ccc2cc(C(=O)N3CCC([C@H](C)C(=O)NCCC[NH+]4CCCCCC4)CC3)[nH]c2c1 ZINC000015868673 556046109 /nfs/dbraw/zinc/04/61/09/556046109.db2.gz YJHDYHVPLXWAIC-FQEVSTJZSA-N 1 0 468.642 4.047 50 0 JIAARO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)Cn1ncc2c(C)n(Cc3ccccc3Cl)c(C)c2c1=O ZINC000015941266 556076314 /nfs/dbraw/zinc/07/63/14/556076314.db2.gz JKOBEOOIPVYXEC-QFIPXVFZSA-N 1 0 498.071 4.287 50 0 JIAARO COc1ccc(C[N@H+](C)CCc2nc3sc4c(c3c(N)n2)CC[C@H](C)C4)c(OC)c1OC ZINC000024574424 556136820 /nfs/dbraw/zinc/13/68/20/556136820.db2.gz RPFJLILLBVFFLU-AWEZNQCLSA-N 1 0 456.612 4.099 50 0 JIAARO CC[NH+](CC)[C@@H](CNC(=O)Cn1cnc2scc(-c3cccs3)c2c1=O)c1ccccc1 ZINC000024928333 556164419 /nfs/dbraw/zinc/16/44/19/556164419.db2.gz STJYFDDLNWILSV-IBGZPJMESA-N 1 0 466.632 4.386 50 0 JIAARO COc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)N3CCC[C@@H](C)C3)c2)[NH+]2CCCCC2)cc1 ZINC000013073294 556272752 /nfs/dbraw/zinc/27/27/52/556272752.db2.gz SDUWTQOIJWANBQ-RLWLMLJZSA-N 1 0 499.677 4.073 50 0 JIAARO Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC[C@H](c3cccs3)[NH+]3CCCC3)cc2)cc1 ZINC000013109040 556307122 /nfs/dbraw/zinc/30/71/22/556307122.db2.gz MYWLXOFHEBMQCJ-HSZRJFAPSA-N 1 0 483.659 4.449 50 0 JIAARO Cc1cccc(Nc2nnc(SCC(=O)NC3CC[NH+](Cc4ccccc4)CC3)s2)c1 ZINC000018478855 556321790 /nfs/dbraw/zinc/32/17/90/556321790.db2.gz OMUXWALIJUCHEL-UHFFFAOYSA-N 1 0 453.637 4.463 50 0 JIAARO COc1ccc([C@@H](CNC(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)[NH+]2CCCC2)cc1 ZINC000013115270 556322054 /nfs/dbraw/zinc/32/20/54/556322054.db2.gz BZTCINFOEVYXQS-HSZRJFAPSA-N 1 0 488.613 4.087 50 0 JIAARO C[N@H+](CC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl)[C@@H]1CCCc2ccccc21 ZINC000013121464 556337792 /nfs/dbraw/zinc/33/77/92/556337792.db2.gz UIMRXVKXPRYORC-JOCHJYFZSA-N 1 0 462.015 4.072 50 0 JIAARO Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCC[N@@H+](C)Cc3ccccc3)c2)cc1 ZINC000029929722 556360403 /nfs/dbraw/zinc/36/04/03/556360403.db2.gz PPSRJDDQYLAEFJ-UHFFFAOYSA-N 1 0 451.592 4.048 50 0 JIAARO COc1ccccc1Cn1cnc2sc3c(c2c1=O)CC[C@H]([NH2+]Cc1cccc(F)c1F)C3 ZINC000019739772 556363466 /nfs/dbraw/zinc/36/34/66/556363466.db2.gz IOPCBUIGQMKWPQ-KRWDZBQOSA-N 1 0 467.541 4.440 50 0 JIAARO CCOC(=O)c1c2cc(OC)c(Br)cc2n(-c2ccccc2)c1CN1CC[NH+](C)CC1 ZINC000019805434 556379345 /nfs/dbraw/zinc/37/93/45/556379345.db2.gz XJIAHEHNQMWIIL-UHFFFAOYSA-N 1 0 486.410 4.326 50 0 JIAARO CCC(=O)Nc1nc2ccc(CCC(=O)NC3CC[NH+](Cc4ccccc4)CC3)cc2s1 ZINC000032959460 556576341 /nfs/dbraw/zinc/57/63/41/556576341.db2.gz HPJBQULDJWEHOS-UHFFFAOYSA-N 1 0 450.608 4.358 50 0 JIAARO CSCC[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)NC[C@H](c1cccs1)[NH+](C)C ZINC000032970891 563110013 /nfs/dbraw/zinc/11/00/13/563110013.db2.gz RBJXPZIEQISQNG-DLBZAZTESA-N 1 0 474.479 4.326 50 0 JIAARO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)c1cncc(Br)c1 ZINC000055545129 569592046 /nfs/dbraw/zinc/59/20/46/569592046.db2.gz KKGQNZSDNYTFJK-UHFFFAOYSA-N 1 0 451.368 4.419 50 0 JIAARO CCc1ccc(OCC(=O)Nc2cc(C(=O)OC)ccc2N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000057222847 569594715 /nfs/dbraw/zinc/59/47/15/569594715.db2.gz FBEJIVMHRHIBOJ-UHFFFAOYSA-N 1 0 487.600 4.375 50 0 JIAARO CCOc1ccc(C(=O)Nc2cc(C(=O)OC)ccc2N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000057222874 569594757 /nfs/dbraw/zinc/59/47/57/569594757.db2.gz HXBDKMVWZNCBJY-UHFFFAOYSA-N 1 0 473.573 4.446 50 0 JIAARO Cc1ccccc1C(=O)Nc1ccc2c(c1)nc(CC[NH+]1CCN(c3ccccc3)CC1)n2C ZINC000057264318 569594938 /nfs/dbraw/zinc/59/49/38/569594938.db2.gz JQNGPBJWSTUANZ-UHFFFAOYSA-N 1 0 453.590 4.499 50 0 JIAARO C[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000057270653 569595156 /nfs/dbraw/zinc/59/51/56/569595156.db2.gz SENWLWPNFRGRPV-FQEVSTJZSA-N 1 0 477.008 4.419 50 0 JIAARO C[C@@H]([NH2+]C(c1ccccc1)c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000057270847 569595368 /nfs/dbraw/zinc/59/53/68/569595368.db2.gz XNHHEPOHEWUETJ-HXUWFJFHSA-N 1 0 463.603 4.177 50 0 JIAARO C[C@H]([NH2+]CC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc(Cl)cc1 ZINC000057315378 569597031 /nfs/dbraw/zinc/59/70/31/569597031.db2.gz UULMKNINNBXLSM-KRWDZBQOSA-N 1 0 450.004 4.194 50 0 JIAARO COc1ccccc1/C=C1\Oc2ccc(C(=O)N3CC[NH+](C4CCCCC4)CC3)cc2NC1=O ZINC000032983687 569607030 /nfs/dbraw/zinc/60/70/30/569607030.db2.gz QVIZRGCHLUAMBN-BWAHOGKJSA-N 1 0 461.562 4.158 50 0 JIAARO CCc1ccc2c(c1)[C@]1(C(=O)N2)[N@@H+]2CCC[C@H]2[C@@H](C(=O)c2ccccc2)[C@@]12c1ccccc1NC2=O ZINC000061999353 569610022 /nfs/dbraw/zinc/61/00/22/569610022.db2.gz JMPQHVQAAMURDP-DARZMLDPSA-N 1 0 477.564 4.264 50 0 biogenic JIAARO O=C(NCCC[NH+]1CCCCCC1)C1CCN(c2ccc3nnc(-c4ccc(Cl)cc4)n3n2)CC1 ZINC000033010121 569616580 /nfs/dbraw/zinc/61/65/80/569616580.db2.gz GKDTTZWXUAMOHX-UHFFFAOYSA-N 1 0 496.059 4.043 50 0 JIAARO O=C(CSc1nnc(C(=O)Nc2cccc(Cl)c2)s1)N1CC[NH+](C2CCCCC2)CC1 ZINC000033011858 569617265 /nfs/dbraw/zinc/61/72/65/569617265.db2.gz GXJPPVMUIGIVRJ-UHFFFAOYSA-N 1 0 480.059 4.013 50 0 JIAARO CCn1c2c(C(=O)Nc3cccc(C(F)(F)F)c3)cnn2c(=O)c2c1CC[N@H+](Cc1ccccc1)C2 ZINC000064835887 569636498 /nfs/dbraw/zinc/63/64/98/569636498.db2.gz OVZNDCBUBSWJGO-UHFFFAOYSA-N 1 0 495.505 4.345 50 0 JIAARO C[C@@H](C(=O)NCC1CC[NH+](Cc2ccc(Cl)cc2)CC1)n1c2ccccc2c2cnn(C)c(=O)c21 ZINC000064839613 569637312 /nfs/dbraw/zinc/63/73/12/569637312.db2.gz GPUQIQJMNGBPKP-SFHVURJKSA-N 1 0 492.023 4.131 50 0 JIAARO Cc1cc(C(=O)NCC2CC[NH+](Cc3ccc(Cl)cc3)CC2)ccc1-n1nnc2cccnc21 ZINC000064896568 569644999 /nfs/dbraw/zinc/64/49/99/569644999.db2.gz DMKKCARWOWWPSC-UHFFFAOYSA-N 1 0 474.996 4.419 50 0 JIAARO CC[C@@H](Oc1ccc2c(c1)[C@@H](c1cccc(F)c1)N(C(=O)C(C)C)CC2)C(=O)NCC[NH+]1CCCC1 ZINC000034686403 569645286 /nfs/dbraw/zinc/64/52/86/569645286.db2.gz BEIVGUITTSHCRI-KAYWLYCHSA-N 1 0 495.639 4.325 50 0 JIAARO COc1cccc(N2CC[NH+](C[C@@H]3CN(C(=O)CC(C)C)C[C@H]3c3cccc(F)c3)CC2)c1 ZINC000034698426 569647763 /nfs/dbraw/zinc/64/77/63/569647763.db2.gz CGPNZHNLKMNKCC-GJZUVCINSA-N 1 0 453.602 4.245 50 0 JIAARO CCn1cc(C[NH+]2CCC(C(=O)NCc3ccc(OC)cc3OC)CC2)c2cc(OC)ccc21 ZINC000065060018 569655218 /nfs/dbraw/zinc/65/52/18/569655218.db2.gz GJRMXBIOHZCUSV-UHFFFAOYSA-N 1 0 465.594 4.215 50 0 JIAARO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@H+](C[C@H](O)COCc1ccc3c(c1)OCO3)CC2 ZINC000034871983 569668415 /nfs/dbraw/zinc/66/84/15/569668415.db2.gz UMLPUBLNBXHPFF-SIBVEZHUSA-N 1 0 483.586 4.019 50 0 JIAARO CN(Cc1ccccc1)C(=O)C1CC[NH+](C2CCN(C(=O)c3ccccc3Cl)CC2)CC1 ZINC000034912428 569671655 /nfs/dbraw/zinc/67/16/55/569671655.db2.gz QAMSFPNLCGMFBC-UHFFFAOYSA-N 1 0 454.014 4.315 50 0 JIAARO CCCCNC(=O)N1CCC([NH+]2CCC(C(=O)N3CCC(Cc4ccccc4)CC3)CC2)CC1 ZINC000034912478 569671728 /nfs/dbraw/zinc/67/17/28/569671728.db2.gz JHYGTHOHAOCNFI-UHFFFAOYSA-N 1 0 468.686 4.154 50 0 JIAARO CC(C)N(C[C@H]1CCCN(C(=O)NC[C@H](c2ccco2)[NH+]2CCCC2)C1)C(=O)OC(C)(C)C ZINC000065549531 569675754 /nfs/dbraw/zinc/67/57/54/569675754.db2.gz USQUOAVXFJGTHK-LEWJYISDSA-N 1 0 462.635 4.484 50 0 JIAARO COc1ccc(Cl)cc1C(=O)N1CCC[C@@H]1C(=O)NCc1ccc(C[N@H+](C)C(C)C)cc1 ZINC000065614805 569676247 /nfs/dbraw/zinc/67/62/47/569676247.db2.gz GILHVMIGUFZSDE-JOCHJYFZSA-N 1 0 458.002 4.110 50 0 JIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)C1CCN(c2cc(-c3cccc(F)c3)ncn2)CC1 ZINC000035401138 569690805 /nfs/dbraw/zinc/69/08/05/569690805.db2.gz VQYVUHWACFASSX-UHFFFAOYSA-N 1 0 473.596 4.280 50 0 JIAARO Cc1cccc(-c2nccc(N3CCC(C(=O)NC4CC[NH+](Cc5ccccc5)CC4)CC3)n2)c1 ZINC000035426011 569693653 /nfs/dbraw/zinc/69/36/53/569693653.db2.gz YHBBNSSSOROADR-UHFFFAOYSA-N 1 0 469.633 4.449 50 0 JIAARO COCCn1cc(NC(=O)N(Cc2ccc(OCCC(C)C)cc2)CC(C)(C)[NH+](C)C)cn1 ZINC000072273972 569701481 /nfs/dbraw/zinc/70/14/81/569701481.db2.gz BELIHOPFROEPAO-UHFFFAOYSA-N 1 0 459.635 4.329 50 0 JIAARO C[C@H](CCNC(=O)[C@H](C)C1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1)[NH+]1CCCC1 ZINC000035562096 569704714 /nfs/dbraw/zinc/70/47/14/569704714.db2.gz HUVRJVGMVMWMIL-QZTJIDSGSA-N 1 0 459.034 4.300 50 0 JIAARO COc1cccc2cc(-c3ccc(OCC(=O)NC[C@@H]4CCC[N@@H+]5CCCC[C@H]45)cc3)c(=O)oc21 ZINC000085874644 569715723 /nfs/dbraw/zinc/71/57/23/569715723.db2.gz KXDXZQRYHONDHC-XUZZJYLKSA-N 1 0 476.573 4.228 50 0 biogenic JIAARO O=C(NCCc1ccccn1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccccc3)C[C@@H]12 ZINC000035871200 569718519 /nfs/dbraw/zinc/71/85/19/569718519.db2.gz BPDONTXWXLGIGU-AHWVRZQESA-N 1 0 494.561 4.322 50 0 JIAARO O=C(NCC1CC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@@H]12 ZINC000035871449 569718729 /nfs/dbraw/zinc/71/87/29/569718729.db2.gz ALJSKGSQXGYHJU-GMAHTHKFSA-N 1 0 461.503 4.234 50 0 JIAARO CCC[N@H+]1CC(=Cc2cccc(OC)c2OC)C2=NC(=S)N[C@H](c3cccc(OC)c3OC)C2C1 ZINC000096581445 569741766 /nfs/dbraw/zinc/74/17/66/569741766.db2.gz WOJABXNGIBZIKD-YLJZTEMXSA-N 1 0 495.645 4.303 50 0 JIAARO CCC[N@H+]1CC(=Cc2cccc(OC)c2OC)C2=NC(=S)N[C@@H](c3cccc(OC)c3OC)C2C1 ZINC000096581443 569741803 /nfs/dbraw/zinc/74/18/03/569741803.db2.gz WOJABXNGIBZIKD-KPUQOTSHSA-N 1 0 495.645 4.303 50 0 JIAARO Cc1cccc(N2CC[NH+](Cc3ccc(NC(=O)C[C@H]4Oc5ccccc5NC4=O)cc3)CC2)c1 ZINC000096812215 569743147 /nfs/dbraw/zinc/74/31/47/569743147.db2.gz SBVTUEVJJBXYJI-AREMUKBSSA-N 1 0 470.573 4.046 50 0 JIAARO COc1ccc(-c2cn(-c3ccc(C)cc3)c(NC(=O)CN(CC[NH+](C)C)C(=O)CC(C)C)n2)cc1 ZINC000036051177 569756335 /nfs/dbraw/zinc/75/63/35/569756335.db2.gz BGEBTTZEGOESPI-UHFFFAOYSA-N 1 0 491.636 4.231 50 0 JIAARO C[C@H]1CCCC[N@@H+]1CCCNC(=O)[C@@H](C1CCCC1)N1CCN(C(=O)c2cccc(Cl)c2)CC1 ZINC000036257015 569758842 /nfs/dbraw/zinc/75/88/42/569758842.db2.gz HUROHIKGGOTJAX-SQJMNOBHSA-N 1 0 489.104 4.037 50 0 JIAARO CCc1nc(C)nc(N2CC[NH+](C[C@@H](O)Cc3ccccc3)CC2)c1Cc1ccc(Cl)cc1 ZINC000036340739 569764015 /nfs/dbraw/zinc/76/40/15/569764015.db2.gz KDNDUTIFSODCDJ-DEOSSOPVSA-N 1 0 465.041 4.317 50 0 JIAARO CC(C)[NH+]1CCN(c2nc3nn(Cc4ccccc4)c(N)c3c(-c3ccc(Cl)cc3)n2)CC1 ZINC000037358566 569783809 /nfs/dbraw/zinc/78/38/09/569783809.db2.gz GHNYHENPPYCFBD-UHFFFAOYSA-N 1 0 462.001 4.308 50 0 JIAARO COc1cc(C[NH+]2CCC(N(C(=O)C(C)C)c3ccc(OC)c(OC)c3)CC2)cc(OC)c1 ZINC000037559661 569795581 /nfs/dbraw/zinc/79/55/81/569795581.db2.gz LBDKDVKPIWJSMP-UHFFFAOYSA-N 1 0 456.583 4.375 50 0 JIAARO CCC[N@H+](CC(=O)N1CCc2cc(S(N)(=O)=O)ccc21)[C@@H](C)c1ccc(Cl)c(Cl)c1 ZINC000040151434 569819893 /nfs/dbraw/zinc/81/98/93/569819893.db2.gz BZNJKIUSFBEGOC-AWEZNQCLSA-N 1 0 470.422 4.003 50 0 JIAARO CCOc1ccc(CN(Cc2nc(C(=O)NCC[NH+](C)C)co2)[C@@H](C)c2ccccc2)cc1 ZINC000040401023 569827633 /nfs/dbraw/zinc/82/76/33/569827633.db2.gz GAYCZQRULIVXJD-FQEVSTJZSA-N 1 0 450.583 4.128 50 0 JIAARO COC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC[C@@H]3CCC[N@@H+]3C)N2[C@H]1c1ccccc1Cl ZINC000102940418 569829475 /nfs/dbraw/zinc/82/94/75/569829475.db2.gz XENKHXIEDMXBBM-AOMKIAJQSA-N 1 0 489.041 4.079 50 0 JIAARO CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC[NH+]3CCCC3)N2[C@@H]1c1ccc(C)cc1C ZINC000102941148 569829613 /nfs/dbraw/zinc/82/96/13/569829613.db2.gz AXHQIGNIRBDHLN-XMMPIXPASA-N 1 0 482.650 4.044 50 0 JIAARO Cc1nn(C)c2[nH]c(=O)c(CCC(=O)N(CCC[NH+](C)C)Cc3ccc(Cl)c(Cl)c3)c(C)c12 ZINC000048308855 569845646 /nfs/dbraw/zinc/84/56/46/569845646.db2.gz RPIVLUBAQNGSBN-UHFFFAOYSA-N 1 0 492.451 4.098 50 0 JIAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)C[C@H](O)COC(C)C ZINC000105004240 569849640 /nfs/dbraw/zinc/84/96/40/569849640.db2.gz GEKJOAXKPIGCTB-LADGPHEKSA-N 1 0 488.694 4.368 50 0 JIAARO C[C@@H]1C[C@H](C)C[N@@H+](CCCN2C(=O)c3ccc(-c4ccco4)n3C[C@]2(C)C(=O)NC2CCCC2)C1 ZINC000105470361 569853065 /nfs/dbraw/zinc/85/30/65/569853065.db2.gz PUWZSSORGQMMMB-PHVLTXCSSA-N 1 0 480.653 4.389 50 0 JIAARO COc1cccc(C[N@H+](C[C@@H](O)COCc2ccccc2)C[C@@H]2CC(c3ccccc3)=NO2)c1 ZINC000169679281 569869561 /nfs/dbraw/zinc/86/95/61/569869561.db2.gz CSTUNECKNNEGFV-VPUSJEBWSA-N 1 0 460.574 4.268 50 0 JIAARO O=C(c1cnn2c1N[C@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F)N1CC[N@@H+]2CCC[C@H]2C1 ZINC000239284840 570050056 /nfs/dbraw/zinc/05/00/56/570050056.db2.gz CDPOFXVLELFQGF-RYQLBKOJSA-N 1 0 498.347 4.226 50 0 JIAARO Cc1ncnc(C)c1C(=O)N1CCC([NH+]2CCC(Oc3ncc(C(F)(F)F)cc3Cl)CC2)CC1 ZINC000245130817 570054601 /nfs/dbraw/zinc/05/46/01/570054601.db2.gz UYZKIDOYQSYKIM-UHFFFAOYSA-N 1 0 497.949 4.309 50 0 JIAARO Cc1cc2c(c(Cl)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]2[C@@H]2CCCN21 ZINC000247923181 570071169 /nfs/dbraw/zinc/07/11/69/570071169.db2.gz OPHPNPHFPLFZHW-DWKCODDLSA-N 1 0 489.881 4.098 50 0 JIAARO CC1=NN(c2ccccc2)C(=O)[C@@]12Cc1ccc(Cl)cc1N1CCN(c3ccccn3)C[C@H]12 ZINC000247999551 570072495 /nfs/dbraw/zinc/07/24/95/570072495.db2.gz FDKNVVGJYKWZAB-OZXSUGGESA-N 1 0 457.965 4.395 50 0 JIAARO CCCC(=O)N1CCCN(C(=O)[C@H](C)[N@@H+]2CCc3sccc3[C@H]2c2ccccc2C)CC1 ZINC000248088158 570073757 /nfs/dbraw/zinc/07/37/57/570073757.db2.gz LSWKODPASKEENZ-NBGIEHNGSA-N 1 0 453.652 4.254 50 0 JIAARO CCn1c(C[N@@H+]2CCC[C@H](C(=O)N3CCN(c4cc(C)ccc4C)CC3)C2)nc2ccccc21 ZINC000249684640 570078602 /nfs/dbraw/zinc/07/86/02/570078602.db2.gz DVGREMZLVQSEMA-QHCPKHFHSA-N 1 0 459.638 4.234 50 0 JIAARO CCN1CCN(C(=O)[C@@H]2CCC[N@H+](Cc3nc4ccccc4n3Cc3ccc(Cl)cc3)C2)CC1 ZINC000249702720 570078976 /nfs/dbraw/zinc/07/89/76/570078976.db2.gz ZDHSKEIIBYGTAH-JOCHJYFZSA-N 1 0 480.056 4.114 50 0 JIAARO FC(F)(F)c1cccc(N2CC[NH+](C3CCN(C[C@H]4COc5ccccc5O4)CC3)CC2)c1 ZINC000252495201 570082096 /nfs/dbraw/zinc/08/20/96/570082096.db2.gz ONFGVUVTQXNLMD-QFIPXVFZSA-N 1 0 461.528 4.132 50 0 JIAARO Clc1cccc(Cl)c1Cn1nc(C[NH2+]CCCN2CCOCC2)c(-c2ccccc2)n1 ZINC000261492199 570169981 /nfs/dbraw/zinc/16/99/81/570169981.db2.gz UYIZRIOGZOPOPZ-UHFFFAOYSA-N 1 0 460.409 4.112 50 0 JIAARO O=C(c1ccccn1)[C@@H]1[C@H](c2ccc([N+](=O)[O-])cc2)[C@H]2CCCN2[C@]12C(=O)Nc1ccc(F)cc12 ZINC000390826407 570185367 /nfs/dbraw/zinc/18/53/67/570185367.db2.gz KHGJPCWPNIHJJJ-ONJIFJTESA-N 1 0 472.476 4.037 50 0 JIAARO COc1cc2c(c([C@H]3NC(=[NH2+])Nc4nc5ccccc5n43)cn2Cc2ccccc2)c(OC)c1 ZINC000001430150 194119790 /nfs/dbraw/zinc/11/97/90/194119790.db2.gz FYCQSEXPBMMTDQ-DEOSSOPVSA-N 1 0 452.518 4.153 50 0 JIAARO Cc1ccc(C[N@@H+]2CCN(C(=S)NCC(=O)NCc3cccs3)CC23CCCCC3)cc1 ZINC000002943349 194175515 /nfs/dbraw/zinc/17/55/15/194175515.db2.gz YTGJGOSCJQGGCZ-UHFFFAOYSA-N 1 0 470.708 4.068 50 0 JIAARO CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@@H](C)[C@H](c2cccs2)[NH+]2CCCC2)c1 ZINC000003257957 194254065 /nfs/dbraw/zinc/25/40/65/194254065.db2.gz PHFJYWOZRXOMNY-HRAATJIYSA-N 1 0 484.087 4.387 50 0 JIAARO COCCNC1=C(c2nc3ccccc3s2)[C@@H]([NH3+])[C@@H](C(=O)c2ccc(OC(F)F)cc2)S1 ZINC000003312377 194277118 /nfs/dbraw/zinc/27/71/18/194277118.db2.gz ZUKRJEVWFJITDR-MJGOQNOKSA-N 1 0 477.558 4.128 50 0 JIAARO CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NC[C@@H](c2ccccc2)[NH+](C)C)c1 ZINC000003341548 194290691 /nfs/dbraw/zinc/29/06/91/194290691.db2.gz BAMHRHHJUIHVEL-QHCPKHFHSA-N 1 0 472.010 4.198 50 0 JIAARO CC[NH+](CC)CCn1c(=O)nc(SCC(=O)Nc2ccc(C)c(Cl)c2)c2c1CCCC2 ZINC000009746935 194940219 /nfs/dbraw/zinc/94/02/19/194940219.db2.gz HOUSFHRIEABPOB-UHFFFAOYSA-N 1 0 463.047 4.157 50 0 JIAARO CCN(CC)S(=O)(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)c2ccc(C(C)C)cc2)c1 ZINC000012608066 195052477 /nfs/dbraw/zinc/05/24/77/195052477.db2.gz TZNPBQDSXNHXTQ-UHFFFAOYSA-N 1 0 486.682 4.235 50 0 JIAARO Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1C[NH2+]C[C@@H](c1cccs1)c1c[nH]c2ccccc21 ZINC000012690099 195087961 /nfs/dbraw/zinc/08/79/61/195087961.db2.gz GBZZSTZJKDGCEJ-XMSQKQJNSA-N 1 0 468.648 4.324 50 0 JIAARO COc1cc(C(=O)NC[C@H](c2cccc(F)c2)[NH+](C)C)cc(OC)c1OCc1ccccc1 ZINC000012734983 195099859 /nfs/dbraw/zinc/09/98/59/195099859.db2.gz PHMPUDYNNBPHMO-JOCHJYFZSA-N 1 0 452.526 4.455 50 0 JIAARO CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC[C@@H](c3cccc(F)c3)[NH+](C)C)c2)cc1 ZINC000012768949 195116264 /nfs/dbraw/zinc/11/62/64/195116264.db2.gz VRWWXKZVKDXQLE-DEOSSOPVSA-N 1 0 485.581 4.058 50 0 JIAARO C[NH+](C)CCNC(=O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2Cl)c1 ZINC000012779377 195123215 /nfs/dbraw/zinc/12/32/15/195123215.db2.gz KXBGBOKEHIMWAA-UHFFFAOYSA-N 1 0 472.010 4.027 50 0 JIAARO COc1ccc([C@@H](CNC(=O)c2ccc3c(c2)nc2n(c3=O)CCCCC2)[NH+]2CCCCC2)cc1 ZINC000012783681 195126260 /nfs/dbraw/zinc/12/62/60/195126260.db2.gz PRZYJLRVPSUTAB-RUZDIDTESA-N 1 0 474.605 4.089 50 0 JIAARO COc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)Nc3ccccc3F)c2)[NH+]2CCCC2)cc1 ZINC000012791771 195132660 /nfs/dbraw/zinc/13/26/60/195132660.db2.gz WDMFRWQHUWRUSW-RUZDIDTESA-N 1 0 497.592 4.202 50 0 JIAARO COc1cccc([C@@H](CNC(=O)COc2ccc(C(=O)c3ccccc3)cc2)[NH+]2CCCC2)c1 ZINC000012888898 195171919 /nfs/dbraw/zinc/17/19/19/195171919.db2.gz MMGMLTMJKLHQPP-AREMUKBSSA-N 1 0 458.558 4.258 50 0 JIAARO COc1cccc(CNC(=O)CNC(=S)N2CC[N@H+](Cc3ccc(C)cc3)C3(CCCCC3)C2)c1 ZINC000020687978 195205423 /nfs/dbraw/zinc/20/54/23/195205423.db2.gz QFMCQCHGSSZPLK-UHFFFAOYSA-N 1 0 494.705 4.015 50 0 JIAARO COc1cccc(/C=C2/Sc3ccc(C(=O)NCC[N@@H+]4CCCC[C@@H]4C)cc3NC2=O)c1 ZINC000020734332 195211724 /nfs/dbraw/zinc/21/17/24/195211724.db2.gz PSWXUBAJAKVGCX-BDFKGGEMSA-N 1 0 451.592 4.385 50 0 JIAARO CC(C)Oc1ccc(C[N@@H+]2CCC[C@@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)cc1 ZINC000020784624 195225321 /nfs/dbraw/zinc/22/53/21/195225321.db2.gz UGJVOZVTYCGGEA-QHCPKHFHSA-N 1 0 450.627 4.210 50 0 JIAARO CC[C@H]1CCCCN1C(=O)COc1ccc(-c2ccc(F)cc2)cc1CN1CC[NH+](C)CC1 ZINC000020910038 195246050 /nfs/dbraw/zinc/24/60/50/195246050.db2.gz UPXCCRSJGUVCCH-VWLOTQADSA-N 1 0 453.602 4.410 50 0 JIAARO COc1cc(C(=O)Nc2ccc3c(c2)nc(C[NH+]2CCC(C)CC2)n3C)cc(OC)c1OC ZINC000020893177 195237769 /nfs/dbraw/zinc/23/77/69/195237769.db2.gz PIZQKQDEEUHIAK-UHFFFAOYSA-N 1 0 452.555 4.083 50 0 JIAARO Cc1ccc(C)c(C[NH+]2CCC(CNS(=O)(=O)c3ccc4c(c3)NC(=O)C[C@H](C)S4)CC2)c1 ZINC000020977362 195258560 /nfs/dbraw/zinc/25/85/60/195258560.db2.gz UIPVDGUAXQOCOY-IBGZPJMESA-N 1 0 487.691 4.317 50 0 JIAARO O=c1c2c(ncn1CCc1ccccn1)sc1c2CC[C@H]([NH2+]Cc2ccc(F)c(F)c2)C1 ZINC000020999403 195265469 /nfs/dbraw/zinc/26/54/69/195265469.db2.gz NGRTYDSSPPCITF-KRWDZBQOSA-N 1 0 452.530 4.021 50 0 JIAARO CCCC[N@H+](CC)CCN1C(=O)c2cc3occc3n2C[C@@]1(C)C(=O)NC1CCCCCC1 ZINC000021526700 195305113 /nfs/dbraw/zinc/30/51/13/195305113.db2.gz UXNRNNLABPODPX-SANMLTNESA-N 1 0 456.631 4.410 50 0 JIAARO CCCC[N@H+](CC)CCN1C(=O)c2cc3occc3n2C[C@]1(C)C(=O)NC1CCCCCC1 ZINC000021526703 195305149 /nfs/dbraw/zinc/30/51/49/195305149.db2.gz UXNRNNLABPODPX-AREMUKBSSA-N 1 0 456.631 4.410 50 0 JIAARO CCOc1ccc(-c2c(C)nn3c2ncc(C(=O)NCCC[NH+]2CCCC2)c3C)cc1OCC ZINC000021913966 195331792 /nfs/dbraw/zinc/33/17/92/195331792.db2.gz GQVJPKCGBHVWOJ-UHFFFAOYSA-N 1 0 465.598 4.026 50 0 JIAARO C[NH+](C)CCN(Cc1ccco1)C(=O)c1c2c(nc3ccccc31)C(=O)N(C1CCCCC1)C2 ZINC000021915412 195332060 /nfs/dbraw/zinc/33/20/60/195332060.db2.gz GLCTYMASMCYVGQ-UHFFFAOYSA-N 1 0 460.578 4.320 50 0 JIAARO O=C(NCCCN1CC[NH+](Cc2ccccc2)CC1)c1cc(-c2cccnc2)nc2ccccc21 ZINC000021934613 195335948 /nfs/dbraw/zinc/33/59/48/195335948.db2.gz NOTANGWVQLVCJO-UHFFFAOYSA-N 1 0 465.601 4.235 50 0 JIAARO O=C(CCc1ccccc1)N1CCC(C(=O)Nc2cccc(N3CC[NH+](CC4CC4)CC3)c2)CC1 ZINC000058166189 195370132 /nfs/dbraw/zinc/37/01/32/195370132.db2.gz JLNOFNPUONACGW-UHFFFAOYSA-N 1 0 474.649 4.029 50 0 JIAARO CCN1CC[NH+](CCCCNC(=O)N2CCC(c3nc4cc(Cl)ccc4s3)CC2)CC1 ZINC000058173892 195371399 /nfs/dbraw/zinc/37/13/99/195371399.db2.gz HHDPOQQUNLOJHA-UHFFFAOYSA-N 1 0 464.079 4.256 50 0 JIAARO COc1cc2c(cc1OC)C[N@H+](CCC(=O)Nc1cccnc1Oc1ccc3c(c1)OCO3)CC2 ZINC000096232515 130001000 /nfs/dbraw/zinc/00/10/00/130001000.db2.gz IMFLZDKNLLHPIE-UHFFFAOYSA-N 1 0 477.517 4.007 50 0 JIAARO CC(=O)N1CCC([NH+]2CCC([C@H](Cc3ccccc3F)N(C)C(=O)c3cccs3)CC2)CC1 ZINC000012245078 519510761 /nfs/dbraw/zinc/51/07/61/519510761.db2.gz PUAUXIVNJOBNHJ-DEOSSOPVSA-N 1 0 471.642 4.293 50 0 JIAARO CC(=O)Nc1ccc(C[NH+]2CCC3(C[C@@H]3C(=O)N3CCN(C/C=C/c4ccccc4)CC3)CC2)cc1 ZINC000014879533 519715549 /nfs/dbraw/zinc/71/55/49/519715549.db2.gz AARPSETVBMTSJC-KXTHUWMESA-N 1 0 486.660 4.105 50 0 JIAARO CCC[NH+]1CCN(c2ncnc3sc(C(=O)N4CCN(c5ccc(Cl)cc5)CC4)c(C)c32)CC1 ZINC000033048405 519860364 /nfs/dbraw/zinc/86/03/64/519860364.db2.gz YZJCOSYRMVEHRV-UHFFFAOYSA-N 1 0 499.084 4.148 50 0 JIAARO CCOC[C@@H](O)C[N@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(Cl)cc1 ZINC000036305112 520092299 /nfs/dbraw/zinc/09/22/99/520092299.db2.gz OEUOQBDRJOZXIA-NRFANRHFSA-N 1 0 474.001 4.379 50 0 JIAARO CC1(C)CC(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc2Cl)CC(C)(C)[NH2+]1 ZINC000008984906 520284401 /nfs/dbraw/zinc/28/44/01/520284401.db2.gz LNFDSHUXZOOVDW-UHFFFAOYSA-N 1 0 490.069 4.126 50 0 JIAARO CC[NH+](CC)CCOC(=O)c1c2cc(OC)c(Br)cc2n(C)c1CN1CCCCC1 ZINC000012411635 520692005 /nfs/dbraw/zinc/69/20/05/520692005.db2.gz MUYRAGAZBFYJIG-UHFFFAOYSA-N 1 0 480.447 4.434 50 0 JIAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)cc1)C[C@H](O)COC(C)C ZINC000036309281 521536674 /nfs/dbraw/zinc/53/66/74/521536674.db2.gz KQUFLCPGNJAUER-REWPJTCUSA-N 1 0 495.085 4.404 50 0 JIAARO CCC[N@@H+](Cc1c(-c2ccccc2)noc1N1CCOCC1)C[C@@H](O)COc1ccccc1C ZINC000036151052 521679263 /nfs/dbraw/zinc/67/92/63/521679263.db2.gz FRQUGTYWSZEEHJ-HSZRJFAPSA-N 1 0 465.594 4.139 50 0 JIAARO CC[NH+]1CCN(c2ccc(NC(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)C(C)C)cc2C)CC1 ZINC000021759568 521698894 /nfs/dbraw/zinc/69/88/94/521698894.db2.gz ANHPZEAKGIECTJ-QHCPKHFHSA-N 1 0 457.018 4.183 50 0 JIAARO CC[NH+]1CCN(c2ncnc3sc(C(=O)Nc4ccccc4Br)c(C)c32)CC1 ZINC000033048442 521701630 /nfs/dbraw/zinc/70/16/30/521701630.db2.gz HSZVHKBCERJAQS-UHFFFAOYSA-N 1 0 460.401 4.156 50 0 JIAARO CN(C)c1nc2cc3c(cc2cc1CN(CC[NH+](C)C)C(=O)C1(c2ccc(Cl)cc2)CC1)OCO3 ZINC000014983749 521749312 /nfs/dbraw/zinc/74/93/12/521749312.db2.gz WVVZFUQIPYMCKZ-UHFFFAOYSA-N 1 0 495.023 4.305 50 0 JIAARO CNC(=O)c1nn(Cc2ccccc2)c2c1C[C@@H]([NH2+]Cc1nc(-c3ccccc3)cs1)CC2 ZINC000014746236 521928412 /nfs/dbraw/zinc/92/84/12/521928412.db2.gz QJEJSNKRTKYJKR-FQEVSTJZSA-N 1 0 457.603 4.062 50 0 JIAARO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)c2ccc(OCc3ccccc3)cc2)c1 ZINC000016189161 522081529 /nfs/dbraw/zinc/08/15/29/522081529.db2.gz QMZKXTYXRPZGHZ-UHFFFAOYSA-N 1 0 459.546 4.056 50 0 JIAARO C[NH+](C)[C@H](CNC(=O)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccccc1 ZINC000021869847 522083264 /nfs/dbraw/zinc/08/32/64/522083264.db2.gz DKFWQPMXFLCQFB-JOCHJYFZSA-N 1 0 457.983 4.174 50 0 JIAARO COC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)CC1CC1 ZINC000036309254 522401019 /nfs/dbraw/zinc/40/10/19/522401019.db2.gz DIYPUTZVJLJPAR-DHLKQENFSA-N 1 0 486.678 4.096 50 0 JIAARO COCc1ccc(C(=O)N[C@H](CC(C)C)c2nnc3n2CC[N@@H+](Cc2cc(C)cc(C)c2)CC3)o1 ZINC000014968543 522964646 /nfs/dbraw/zinc/96/46/46/522964646.db2.gz SWVLAUCBJQRZMU-HSZRJFAPSA-N 1 0 479.625 4.210 50 0 JIAARO COCC[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)C[C@@H](O)COC(C)C ZINC000036306698 523735269 /nfs/dbraw/zinc/73/52/69/523735269.db2.gz IKUMLKMQJUGFBD-OAQYLSRUSA-N 1 0 471.573 4.253 50 0 JIAARO CCc1ccc(C[NH+]2CCC([C@@]3(Cc4ccccc4)NC(=O)N(Cc4cccnc4)C3=O)CC2)o1 ZINC000014980377 523924275 /nfs/dbraw/zinc/92/42/75/523924275.db2.gz LYKFSWYQYTVZPG-MUUNZHRXSA-N 1 0 472.589 4.183 50 0 JIAARO Cc1cccc(C[NH+]2CCC(CNC(=O)c3cnc(N4CCOCC4)c4ccccc34)CC2)c1 ZINC000033073051 524387639 /nfs/dbraw/zinc/38/76/39/524387639.db2.gz JPRLKBXOEOUOGB-UHFFFAOYSA-N 1 0 458.606 4.022 50 0 JIAARO COc1ccccc1CNC(=O)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)C[N@H+](CC(C)C)C1 ZINC000014751882 524473287 /nfs/dbraw/zinc/47/32/87/524473287.db2.gz LTOKLXVULLDCDP-SQJMNOBHSA-N 1 0 450.623 4.473 50 0 JIAARO Cc1cccc(N2CC[NH+](CCCCNC(=O)[C@@H]3Cc4ccccc4CN3C(=O)CC(C)C)CC2)c1 ZINC000072096962 524553903 /nfs/dbraw/zinc/55/39/03/524553903.db2.gz LMRZARKSUJLCKE-NDEPHWFRSA-N 1 0 490.692 4.013 50 0 JIAARO C[C@@H](Cc1ccc2c(c1)OCO2)C[N@@H+]1CCc2c(c(C(=O)N3CCCC3)nn2Cc2ccccc2)C1 ZINC000014749003 524899383 /nfs/dbraw/zinc/89/93/83/524899383.db2.gz OKGIDNOVGUUWFS-NRFANRHFSA-N 1 0 486.616 4.133 50 0 JIAARO Cc1ccc(N2CCN(c3ccc4nc(C(=O)NCC[N@@H+](C)Cc5ccccc5)ccc4n3)CC2)cc1 ZINC000021880476 524965012 /nfs/dbraw/zinc/96/50/12/524965012.db2.gz PGVRACXKCKEMCF-UHFFFAOYSA-N 1 0 494.643 4.127 50 0 JIAARO Cc1cc(N2CCC(C(=O)NCC[NH+]3CCCCCC3)CC2)n2nc(-c3ccc(F)cc3)cc2n1 ZINC000033115850 525052882 /nfs/dbraw/zinc/05/28/82/525052882.db2.gz AVVGEJRHVCXDPY-UHFFFAOYSA-N 1 0 478.616 4.052 50 0 JIAARO C[C@@H](NC(=O)c1ccc(N2CCC([NH+]3CCN(c4ccccn4)CC3)CC2)cc1)c1ccccc1 ZINC000014990302 525329747 /nfs/dbraw/zinc/32/97/47/525329747.db2.gz FMHZGQROUXLATO-HSZRJFAPSA-N 1 0 469.633 4.364 50 0 JIAARO Cc1ccc(OC[C@H]2c3ccsc3CCN2C(=O)C[N@@H+](C[C@H](O)COC(C)C)C(C)C)cc1 ZINC000036309534 525440814 /nfs/dbraw/zinc/44/08/14/525440814.db2.gz LBKGXMYTMVBARQ-URXFXBBRSA-N 1 0 474.667 4.058 50 0 JIAARO Cc1ccc(Sc2nccnc2N2CCC(C(=O)NCC[N@H+]3CCC[C@H](C)C3)CC2)cc1 ZINC000035461428 525674863 /nfs/dbraw/zinc/67/48/63/525674863.db2.gz NRFXHRROLKQWGJ-FQEVSTJZSA-N 1 0 453.656 4.001 50 0 JIAARO Cc1ccc(-c2ccnc(-n3ncc(C(=O)N4CC[NH+](C5CCCCC5)CC4)c3C3CC3)n2)o1 ZINC000014977332 525761660 /nfs/dbraw/zinc/76/16/60/525761660.db2.gz ZKEJENUKJRGYFI-UHFFFAOYSA-N 1 0 460.582 4.199 50 0 JIAARO COc1cccc(C(=O)N[C@@H](C)c2nnc3n2CC[N@@H+](Cc2ccc(CC(C)C)cc2)CC3)c1 ZINC000014881791 525825502 /nfs/dbraw/zinc/82/55/02/525825502.db2.gz WNSIZSXQVAHBGV-FQEVSTJZSA-N 1 0 461.610 4.035 50 0 JIAARO COc1cccc(CCn2cnc3sc4c(c3c2=O)CC[C@@H]([NH2+]Cc2ccc(F)cc2)C4)c1 ZINC000014993555 525905160 /nfs/dbraw/zinc/90/51/60/525905160.db2.gz HCCLVKSJXLINLD-HXUWFJFHSA-N 1 0 463.578 4.496 50 0 JIAARO COc1cccc(C[N@H+](C[C@H](O)COCc2ccccc2)C[C@H]2CC(c3ccc(F)cc3)=NO2)c1 ZINC000036146427 525923760 /nfs/dbraw/zinc/92/37/60/525923760.db2.gz QVBSPQZTLXUGPX-AHKZPQOWSA-N 1 0 478.564 4.407 50 0 JIAARO C[C@H]1CCCC[N@@H+]1CCCNC(=O)C1CCN(c2ccc3nnc(-c4ccc(Cl)cc4)n3n2)CC1 ZINC000033260166 526246297 /nfs/dbraw/zinc/24/62/97/526246297.db2.gz ZTDQDLWYTXWSCL-IBGZPJMESA-N 1 0 496.059 4.042 50 0 JIAARO O[C@H](COc1c(Br)cc(Br)cc1Br)C[NH+]1CCCCC1 ZINC000012436845 526287547 /nfs/dbraw/zinc/28/75/47/526287547.db2.gz ZLIYKVBPVCRBEQ-NSHDSACASA-N 1 0 472.015 4.200 50 0 JIAARO O=C(NCCN1CC[NH+](Cc2ccccc2)CC1)c1ccc2nc(CCc3ccccc3)oc2c1 ZINC000064968177 526313714 /nfs/dbraw/zinc/31/37/14/526313714.db2.gz OGXGEXRUCWPFRS-UHFFFAOYSA-N 1 0 468.601 4.161 50 0 JIAARO O=C(CC1CCCC1)Nc1cccc(N2CCC([NH2+]C[C@H]3CCCN(c4ncccn4)C3)CC2)c1 ZINC000012206307 526358083 /nfs/dbraw/zinc/35/80/83/526358083.db2.gz UFJSCFKKLMVWNM-HSZRJFAPSA-N 1 0 476.669 4.470 50 0 JIAARO O=C(Nc1ccc(F)cc1)[C@@H]1C[C@H](C(=O)NCCOc2ccccc2)C[N@H+](Cc2ccccc2)C1 ZINC000014749518 527202009 /nfs/dbraw/zinc/20/20/09/527202009.db2.gz VEJFEWWIIFVCCF-XZOQPEGZSA-N 1 0 475.564 4.098 50 0 JIAARO O=C(Nc1ccccc1F)c1nnc(COc2ccc(C(=O)NCC[NH+]3CCCCCC3)cc2)s1 ZINC000033114331 527423255 /nfs/dbraw/zinc/42/32/55/527423255.db2.gz JLOFVTDQHXJEHD-UHFFFAOYSA-N 1 0 497.596 4.114 50 0 JIAARO O=C(Nc1nc(C(=O)N2CCC([NH+]3CCCC3)CC2)cs1)c1ccc(Cl)cc1Cl ZINC000040355824 527503237 /nfs/dbraw/zinc/50/32/37/527503237.db2.gz OLQGFJAYTVSLPL-UHFFFAOYSA-N 1 0 453.395 4.403 50 0 JIAARO Cc1nn(C)cc1C[NH+]1CCC([C@@H](Cc2ccccc2)N(C(=O)c2ccccn2)C2CC2)CC1 ZINC000012245195 527691961 /nfs/dbraw/zinc/69/19/61/527691961.db2.gz AAFRKVDNVARRFP-HHHXNRCGSA-N 1 0 457.622 4.252 50 0 JIAARO COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CC[NH+](C)C)ccc1OCc1ccccc1 ZINC000002424177 554200236 /nfs/dbraw/zinc/20/02/36/554200236.db2.gz IGHBQPFARMRERP-AREMUKBSSA-N 1 0 484.552 4.487 50 0 JIAARO CCC[NH+](CCC)CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OC)cc2)[C@@H]1c1ccc(OC)cc1 ZINC000004800149 554481984 /nfs/dbraw/zinc/48/19/84/554481984.db2.gz FJZROMHESKRYIG-AOYPEHQESA-N 1 0 467.610 4.036 50 0 JIAARO CS(=O)(=O)N1CCc2cc(N(C(=O)c3cccs3)C3CC[NH+](Cc4ccccc4)CC3)ccc21 ZINC000006208456 554520048 /nfs/dbraw/zinc/52/00/48/554520048.db2.gz VPVXZLVXOGPXEC-UHFFFAOYSA-N 1 0 495.670 4.382 50 0 JIAARO CC1(C)CC(NC(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@@H]3c4ccccc4C(=O)N32)CC(C)(C)[NH2+]1 ZINC000008790178 554683250 /nfs/dbraw/zinc/68/32/50/554683250.db2.gz WYWNIVVOBLWGKZ-UPVQGACJSA-N 1 0 456.590 4.063 50 0 biogenic JIAARO C[N@H+](CCCNC(=O)Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O)C1CCCCC1 ZINC000008933098 554826877 /nfs/dbraw/zinc/82/68/77/554826877.db2.gz JBABDVPCRAWKPK-UHFFFAOYSA-N 1 0 485.632 4.170 50 0 JIAARO COc1c(F)c(F)cc2c(=O)c(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)cn(C3CC3)c21 ZINC000009052878 554872880 /nfs/dbraw/zinc/87/28/80/554872880.db2.gz WPELVCILJDLVEK-UHFFFAOYSA-N 1 0 467.516 4.018 50 0 JIAARO COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](CC(C)C)[NH2+][C@]23C(=O)Nc2c3cc(C)cc2C)c1 ZINC000009128900 554926146 /nfs/dbraw/zinc/92/61/46/554926146.db2.gz CNQLVNNSKDYHDH-PMZDYUJOSA-N 1 0 451.567 4.131 50 0 JIAARO CCCn1c2ccccc2c2cnn(CC(=O)NCCC[N@H+](Cc3ccco3)[C@H](C)CC)c(=O)c21 ZINC000009153450 554943228 /nfs/dbraw/zinc/94/32/28/554943228.db2.gz VFECTDTVGOXKTQ-HXUWFJFHSA-N 1 0 477.609 4.161 50 0 JIAARO COc1ccccc1N1CCN(C(=O)c2cnn(-c3cccc(Cl)c3C)c2C2CC[NH2+]CC2)CC1 ZINC000009227479 555000260 /nfs/dbraw/zinc/00/02/60/555000260.db2.gz BVKUTUDMQHSSQY-UHFFFAOYSA-N 1 0 494.039 4.272 50 0 JIAARO COc1ccc(-c2onc(C)c2C)cc1S(=O)(=O)NCC1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000009269277 555044109 /nfs/dbraw/zinc/04/41/09/555044109.db2.gz RRAMFVGAFCASHK-UHFFFAOYSA-N 1 0 487.597 4.297 50 0 JIAARO C[NH+]1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccc4c(c3)OCO4)=NN12 ZINC000009270464 555044537 /nfs/dbraw/zinc/04/45/37/555044537.db2.gz CTVYBNKIXGJGPS-SFHVURJKSA-N 1 0 456.340 4.143 50 0 JIAARO COc1ccc(-c2cc3ccc(OCC[N@@H+]4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)cc3oc2=O)cc1 ZINC000009409914 555175415 /nfs/dbraw/zinc/17/54/15/555175415.db2.gz UBUOVOKOPCPNGE-KNQAVFIVSA-N 1 0 484.552 4.128 50 0 biogenic JIAARO COc1ccc([C@@H](CNC(=O)Cn2c3ccccc3nc2-c2cscn2)[NH+]2CCCC2)cc1 ZINC000009467287 555244032 /nfs/dbraw/zinc/24/40/32/555244032.db2.gz UQYIMKHCACZOGE-HSZRJFAPSA-N 1 0 461.591 4.122 50 0 JIAARO O=C(NC[C@H](c1cccs1)[NH+]1CCCC1)c1nn(Cc2ccccc2)c(=O)c2ccccc21 ZINC000009467488 555244807 /nfs/dbraw/zinc/24/48/07/555244807.db2.gz PIHCQUYUQPBDTJ-JOCHJYFZSA-N 1 0 458.587 4.073 50 0 JIAARO CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCC[N@H+](Cc4ccccc4)CC3)c2)cc1 ZINC000009468082 555247011 /nfs/dbraw/zinc/24/70/11/555247011.db2.gz SAJRFHXIIWZLGF-UHFFFAOYSA-N 1 0 493.629 4.234 50 0 JIAARO CN(C1CC[NH+](C)CC1)S(=O)(=O)c1ccc(NC(=O)c2cccc(OCc3ccccc3)c2)cc1 ZINC000009493168 555274682 /nfs/dbraw/zinc/27/46/82/555274682.db2.gz JASRNEMKBXDNFU-UHFFFAOYSA-N 1 0 493.629 4.233 50 0 JIAARO COc1ccc([C@H](CNC(=O)CSc2nnc(C)n2-c2ccccc2)[NH+]2CCCCC2)cc1 ZINC000009516746 555308757 /nfs/dbraw/zinc/30/87/57/555308757.db2.gz JKYCSYAVZKXCPL-QHCPKHFHSA-N 1 0 465.623 4.020 50 0 JIAARO CC[NH+](CC)Cc1ccc(CNC(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)cc1 ZINC000009549868 555348099 /nfs/dbraw/zinc/34/80/99/555348099.db2.gz USCBQUBKJGLWFJ-UHFFFAOYSA-N 1 0 466.632 4.345 50 0 JIAARO Cn1c(=O)cc(SCC(=O)NC2CC[NH+](Cc3ccccc3)CC2)c2ccc(Cl)cc21 ZINC000009692092 555418434 /nfs/dbraw/zinc/41/84/34/555418434.db2.gz NLYASMKNBJALBL-UHFFFAOYSA-N 1 0 456.011 4.065 50 0 JIAARO CC[NH+](CC)CCn1c2c(c(SCC(=O)Nc3ccc(Cl)c(Cl)c3)nc1=O)CCC2 ZINC000009745615 555477018 /nfs/dbraw/zinc/47/70/18/555477018.db2.gz YOKCBEVHPYCTSA-UHFFFAOYSA-N 1 0 469.438 4.111 50 0 JIAARO Cc1cc(C)cc(OC[C@@H](O)C[NH+]2CCC(CN3C(=O)c4cccc5cccc(c54)C3=O)CC2)c1 ZINC000009781797 555502120 /nfs/dbraw/zinc/50/21/20/555502120.db2.gz FRBVGIBVLCZGTH-QHCPKHFHSA-N 1 0 472.585 4.205 50 0 JIAARO O=C(NC[C@@H](c1ccco1)[NH+]1CCCCC1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000009789683 555508780 /nfs/dbraw/zinc/50/87/80/555508780.db2.gz JSBFWITVSPFLDR-VWLOTQADSA-N 1 0 495.645 4.177 50 0 JIAARO Cc1ccc2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@H](O)C[NH+]1CCN(CCO)CC1 ZINC000019908821 555536703 /nfs/dbraw/zinc/53/67/03/555536703.db2.gz WRHDRDKHVCODEV-AREMUKBSSA-N 1 0 469.629 4.255 50 0 JIAARO CCOc1ccc2nc(N3CCC(C(=O)NCCC[N@@H+]4CCc5ccccc5C4)CC3)sc2c1 ZINC000009848028 555549929 /nfs/dbraw/zinc/54/99/29/555549929.db2.gz ZQFKMJZXDMFVRY-UHFFFAOYSA-N 1 0 478.662 4.476 50 0 JIAARO C[NH+](C)CCCN(C(=O)COc1ccc(Cl)cc1)c1nc2cc3c(cc2s1)OCCO3 ZINC000010068228 555614341 /nfs/dbraw/zinc/61/43/41/555614341.db2.gz BJLMIAFHHNFMIG-UHFFFAOYSA-N 1 0 461.971 4.085 50 0 JIAARO CC[NH+](CC)CCNC(=O)[C@H](NC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(C)C ZINC000020116134 555653527 /nfs/dbraw/zinc/65/35/27/555653527.db2.gz OCNJLLMQVGCSCR-AEYMSQMJSA-N 1 0 453.671 4.367 50 0 JIAARO CC[NH+](CC)CCNC(=O)[C@@H](NC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(C)C ZINC000020116132 555653670 /nfs/dbraw/zinc/65/36/70/555653670.db2.gz OCNJLLMQVGCSCR-BTUURDQESA-N 1 0 453.671 4.367 50 0 JIAARO COc1ccc([C@@H](CNC(=O)c2cn(Cc3ccccc3)nc2-c2cccnc2)[NH+](C)C)cc1 ZINC000014093327 555685831 /nfs/dbraw/zinc/68/58/31/555685831.db2.gz NBGQZRIDQTWXAM-RUZDIDTESA-N 1 0 455.562 4.035 50 0 JIAARO COc1ccc(NC(=O)C(=O)NC[C@@H](c2cccc3ccccc32)[NH+]2CCCC2)cc1Cl ZINC000010334086 555689485 /nfs/dbraw/zinc/68/94/85/555689485.db2.gz KRAVYQKPJNFPJZ-QFIPXVFZSA-N 1 0 451.954 4.394 50 0 JIAARO COc1ccc([C@H](CNC(=O)C2CCN(c3ncnc4sc(C)c(C)c43)CC2)[NH+]2CCCC2)cc1 ZINC000014115623 555691807 /nfs/dbraw/zinc/69/18/07/555691807.db2.gz NQEXGSHPRPQHSW-QHCPKHFHSA-N 1 0 493.677 4.486 50 0 JIAARO COc1ccc(-c2nc(CSCC(=O)NCCC[NH+]3CCCCCC3)c(C)o2)cc1OC ZINC000020241113 555736592 /nfs/dbraw/zinc/73/65/92/555736592.db2.gz VJWLFXQAHBXUIG-UHFFFAOYSA-N 1 0 461.628 4.283 50 0 JIAARO CC[NH+](CC)[C@@H]1CCN(C(=O)c2cnn(-c3nccc(-c4cc(C)sc4C)n3)c2C2CC2)C1 ZINC000020256691 555744153 /nfs/dbraw/zinc/74/41/53/555744153.db2.gz QKDJPSHHDDBKGG-LJQANCHMSA-N 1 0 464.639 4.441 50 0 JIAARO CCOc1ccc(NC(=O)C[N@H+](Cc2ccccc2)C(C)C)cc1S(=O)(=O)N1CCCCC1 ZINC000010931270 555747716 /nfs/dbraw/zinc/74/77/16/555747716.db2.gz ZCEFQNFVHLWTAU-UHFFFAOYSA-N 1 0 473.639 4.109 50 0 JIAARO Cc1ccccc1C[NH+]1CCC(c2nnc(SCCN3CCOCC3)n2Cc2ccccc2)CC1 ZINC000020294312 555762939 /nfs/dbraw/zinc/76/29/39/555762939.db2.gz FZLGZHTWFZHQDU-UHFFFAOYSA-N 1 0 491.705 4.439 50 0 JIAARO O=C(NCc1nnc2n1CC[N@@H+](CC(c1ccccc1)c1ccccc1)CC2)c1cccc(F)c1 ZINC000011782229 555812395 /nfs/dbraw/zinc/81/23/95/555812395.db2.gz OQFCNPRPHPVOPH-UHFFFAOYSA-N 1 0 469.564 4.037 50 0 JIAARO Cc1c2cccc(Cl)c2oc1C(=O)Nc1ccc(S(=O)(=O)N(C)C2CC[NH+](C)CC2)cc1 ZINC000014513448 555816203 /nfs/dbraw/zinc/81/62/03/555816203.db2.gz NNJRYSTVBBMUKZ-UHFFFAOYSA-N 1 0 475.998 4.362 50 0 JIAARO COCCCN1C(=O)N(Cc2ccccn2)C(=O)C12CC[NH+](C1CC(C)(C)CC(C)(C)C1)CC2 ZINC000014530529 555817328 /nfs/dbraw/zinc/81/73/28/555817328.db2.gz WCQMVIQYJQOAPM-UHFFFAOYSA-N 1 0 470.658 4.322 50 0 JIAARO COc1cc(C[NH+]2CCC3(CC2)C(=O)N(CCCc2cccnc2)C(=O)N3CC(C)C)ccc1F ZINC000014531032 555817941 /nfs/dbraw/zinc/81/79/41/555817941.db2.gz YKIMIQRSBYAKPV-UHFFFAOYSA-N 1 0 482.600 4.117 50 0 JIAARO O=C(Nc1ccc(F)cc1)[C@@H]1C[C@H](C(=O)N2CCCCC2)C[N@H+](Cc2c[nH]c3ccccc23)C1 ZINC000014530948 555817965 /nfs/dbraw/zinc/81/79/65/555817965.db2.gz JNGBJXCFPVBBRD-UXHICEINSA-N 1 0 462.569 4.396 50 0 JIAARO O=C1N(Cc2ccccn2)C(=O)C2(CC[NH+](Cc3ccc(F)cc3F)CC2)N1CCc1ccccc1 ZINC000014530910 555818057 /nfs/dbraw/zinc/81/80/57/555818057.db2.gz PHAXBIITENJBAC-UHFFFAOYSA-N 1 0 490.554 4.402 50 0 JIAARO COc1ccc(CN2C(=O)N(CC(C)C)C3(CC[NH+](C/C=C/c4ccco4)CC3)C2=O)cc1 ZINC000014531371 555818671 /nfs/dbraw/zinc/81/86/71/555818671.db2.gz RHKZXZCHOIJNQJ-GQCTYLIASA-N 1 0 451.567 4.256 50 0 JIAARO COCCN1C(=O)N(CCc2ccccc2)C(=O)C12CC[NH+](Cc1ccccc1C(F)(F)F)CC2 ZINC000014535281 555824277 /nfs/dbraw/zinc/82/42/77/555824277.db2.gz AVYRCHKHCRDOSU-UHFFFAOYSA-N 1 0 489.538 4.193 50 0 JIAARO CN(C)S(=O)(=O)Nc1ccc(N2CCC([NH2+]CC[C@@H](c3ccco3)c3ccccc3)CC2)cc1 ZINC000011840015 555832912 /nfs/dbraw/zinc/83/29/12/555832912.db2.gz MEDDQNPINUUEQP-RUZDIDTESA-N 1 0 482.650 4.279 50 0 JIAARO O=C(NCc1ccccc1F)c1ccc(N2CCC([NH2+]CCCn3nnc4ccccc43)CC2)cc1 ZINC000020599281 555840963 /nfs/dbraw/zinc/84/09/63/555840963.db2.gz XPWXKQNSBKRZHK-UHFFFAOYSA-N 1 0 486.595 4.149 50 0 JIAARO COc1ccc(CC[C@H](C)[NH+]2CCC([C@@]3(C)NC(=O)N(Cc4ccc(F)cc4)C3=O)CC2)cc1 ZINC000015007374 555851867 /nfs/dbraw/zinc/85/18/67/555851867.db2.gz AKSJYJSEAUHZJX-UZTOHYMASA-N 1 0 467.585 4.378 50 0 JIAARO COc1ccc(/C=C/C(=O)NC[C@H]2CCC3(CC[NH+](CCCc4ccccc4)CC3)O2)cc1OC ZINC000015007916 555852257 /nfs/dbraw/zinc/85/22/57/555852257.db2.gz YXBXWFUPEPGJPV-CVJKAFSHSA-N 1 0 478.633 4.480 50 0 JIAARO O=C1CC[C@@H](CC[NH2+]Cc2cc3c(cc2Cl)OCO3)N1CC1(c2ccccc2)CCOCC1 ZINC000015067578 555867527 /nfs/dbraw/zinc/86/75/27/555867527.db2.gz OXKKAJJEHKNKFH-NRFANRHFSA-N 1 0 470.997 4.288 50 0 JIAARO CCOc1cc(C[NH+]2CCC(n3nccc3NC(=O)c3ccccc3OC)CC2)ccc1O ZINC000012019955 555885340 /nfs/dbraw/zinc/88/53/40/555885340.db2.gz ZRIRHTQLZWICNP-UHFFFAOYSA-N 1 0 450.539 4.085 50 0 JIAARO CC(C)C[C@@H]1[NH2+][C@@]2(c3ccccc3N(Cc3ccccc3F)C2=O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 ZINC000015276276 555891998 /nfs/dbraw/zinc/89/19/98/555891998.db2.gz CLHIEJJQODZNSH-YXMNTCDSSA-N 1 0 497.570 4.392 50 0 JIAARO CCn1nc(C)c(C[NH2+]C2CCN(c3ccc(NC(=O)Cc4ccc(OC)cc4)cc3)CC2)c1C ZINC000012055074 555898181 /nfs/dbraw/zinc/89/81/81/555898181.db2.gz AOKMXCOIXQZIQP-UHFFFAOYSA-N 1 0 475.637 4.468 50 0 JIAARO COc1ccccc1-c1ccnc(-n2ncc(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)c2C)n1 ZINC000012130253 555911609 /nfs/dbraw/zinc/91/16/09/555911609.db2.gz JZXWXAZUFMJTQI-UHFFFAOYSA-N 1 0 482.588 4.041 50 0 JIAARO O=C(c1ccc(N2CCC([NH2+]Cc3cccc(C(F)(F)F)c3)CC2)cc1)N1CCC[C@@H](CO)C1 ZINC000012151909 555925092 /nfs/dbraw/zinc/92/50/92/555925092.db2.gz OWPYUGUHPYLTIE-HXUWFJFHSA-N 1 0 475.555 4.309 50 0 JIAARO CCCCN(C)S(=O)(=O)c1ccc(C(=O)N(CCC[NH+](C)C)c2nc3ccccc3s2)cc1 ZINC000012342217 555954938 /nfs/dbraw/zinc/95/49/38/555954938.db2.gz FWRISXOUWSYXCU-UHFFFAOYSA-N 1 0 488.679 4.315 50 0 JIAARO CCc1ccc(-c2nn(-c3ccccc3C)cc2C(=O)N2CCN(CC[NH+]3CCCC3)CC2)cc1 ZINC000022917356 555971040 /nfs/dbraw/zinc/97/10/40/555971040.db2.gz RGXFVTZDESEMJF-UHFFFAOYSA-N 1 0 471.649 4.264 50 0 JIAARO Cc1ccccc1[C@H]1CCN(CC[NH2+]C2CCN(c3ccc(NC(=O)c4cnccn4)cc3)CC2)C1 ZINC000022917674 555971506 /nfs/dbraw/zinc/97/15/06/555971506.db2.gz NBGZMUVGLGNZSS-QHCPKHFHSA-N 1 0 484.648 4.085 50 0 JIAARO C[NH+](C)CCN(Cc1cccs1)C(=O)C1CCN(c2ccc(-c3cccs3)nn2)CC1 ZINC000015734838 555980827 /nfs/dbraw/zinc/98/08/27/555980827.db2.gz LJEFYKSMIDGIRF-UHFFFAOYSA-N 1 0 455.653 4.073 50 0 JIAARO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)C[C@@H](C)c2ccccc2)CC1 ZINC000012527029 555995344 /nfs/dbraw/zinc/99/53/44/555995344.db2.gz JXBLPJGBROKOIX-JOCHJYFZSA-N 1 0 498.693 4.135 50 0 JIAARO CC[NH+]1CCN([C@@H](c2cccc(Cl)c2)c2c(O)cc(C)n(Cc3ccc(OC)cc3)c2=O)CC1 ZINC000023086471 556007447 /nfs/dbraw/zinc/00/74/47/556007447.db2.gz UTOBQRCINCGUMV-SANMLTNESA-N 1 0 482.024 4.300 50 0 JIAARO Cn1ccnc1SCC(=O)Nc1ccccc1C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1 ZINC000012539868 556013353 /nfs/dbraw/zinc/01/33/53/556013353.db2.gz YEBFCWNQIQDESO-UHFFFAOYSA-N 1 0 477.634 4.067 50 0 JIAARO O=C(C1CC[NH+](Cc2cccc3ccccc32)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000015856109 556024231 /nfs/dbraw/zinc/02/42/31/556024231.db2.gz DKNKYFPCNIUIHR-UHFFFAOYSA-N 1 0 471.601 4.125 50 0 JIAARO COc1ccc(C[N@@H+]2CCCN(C(=O)c3ccc4c(c3)C[C@H](c3ccccc3)OC4=O)CC2)cc1 ZINC000023245823 556033717 /nfs/dbraw/zinc/03/37/17/556033717.db2.gz DSVGSNSXAYAPKZ-HHHXNRCGSA-N 1 0 470.569 4.498 50 0 JIAARO Cc1cc2nc(C)c(=O)n(Cc3ccc(C(=O)N4CCC([NH+]5CCCCC5)CC4)cc3)c2cc1C ZINC000015863375 556037585 /nfs/dbraw/zinc/03/75/85/556037585.db2.gz RGQAWGGENCEQOL-UHFFFAOYSA-N 1 0 472.633 4.461 50 0 JIAARO CC[NH+](CC)CCNC(=O)CC1CCN(C(=O)c2ccc3nc(-c4ccccc4)oc3c2)CC1 ZINC000015869762 556049231 /nfs/dbraw/zinc/04/92/31/556049231.db2.gz ADWOIYNIBULQDT-UHFFFAOYSA-N 1 0 462.594 4.195 50 0 JIAARO C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)[C@@H](c1cccs1)[NH+]1CCCC1 ZINC000012563074 556057649 /nfs/dbraw/zinc/05/76/49/556057649.db2.gz BBQNGRZIFSMLLQ-CVDCTZTESA-N 1 0 475.680 4.268 50 0 JIAARO Cc1ccc2c(c1)[C@@H]1C[N@@H+](C)CC[C@H]1N2C(=O)COc1ccc(N(C)C(=O)c2ccccc2)cc1 ZINC000012564380 556060136 /nfs/dbraw/zinc/06/01/36/556060136.db2.gz MPZWZQXPEIPROY-AHKZPQOWSA-N 1 0 469.585 4.485 50 0 JIAARO CS(=O)(=O)Nc1ccc(-c2csc(NC(=O)c3ccc(C[NH+]4CCCCC4)cc3)n2)cc1 ZINC000012585367 556083063 /nfs/dbraw/zinc/08/30/63/556083063.db2.gz OUKVCWGONSPCAJ-UHFFFAOYSA-N 1 0 470.620 4.420 50 0 JIAARO COc1ccccc1[C@@H](CNC(=O)[C@H](CCSC)NC(=O)c1ccccc1Cl)[NH+]1CCCC1 ZINC000023980730 556109619 /nfs/dbraw/zinc/10/96/19/556109619.db2.gz FJCKIFJIDGQLSF-FCHUYYIVSA-N 1 0 490.069 4.153 50 0 JIAARO Cc1ccc2c(c1C)NC(=O)[C@]21[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000016011784 556110616 /nfs/dbraw/zinc/11/06/16/556110616.db2.gz UUOSSWBURFOJPQ-UAKAABGRSA-N 1 0 470.356 4.041 50 0 JIAARO C[C@H]([NH2+]CC(=O)N([C@H]1CCS(=O)(=O)C1)C1CCCCC1)c1ccc(-c2ccccc2)cc1 ZINC000012936303 556151157 /nfs/dbraw/zinc/15/11/57/556151157.db2.gz OMUYCPGUWRXVOV-CPJSRVTESA-N 1 0 454.636 4.353 50 0 JIAARO Cc1nc(COc2ccc(F)cc2)sc1C(=O)NCCC[NH+]1CCN(c2cccc(C)c2)CC1 ZINC000024812869 556156221 /nfs/dbraw/zinc/15/62/21/556156221.db2.gz OCLDWFWLXRISAC-UHFFFAOYSA-N 1 0 482.625 4.420 50 0 JIAARO COc1cccc([C@@H](CNC(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)[NH+]2CCCC2)c1 ZINC000024925075 556163703 /nfs/dbraw/zinc/16/37/03/556163703.db2.gz BTURJIRGMYLQEP-HXUWFJFHSA-N 1 0 494.642 4.148 50 0 JIAARO Cc1cc(O)c([C@H](c2ccccc2)[NH+]2CCN(c3ccccc3)CC2)c(=O)n1Cc1cccnc1 ZINC000016993843 556198379 /nfs/dbraw/zinc/19/83/79/556198379.db2.gz XBWYGBQWWVWREW-NDEPHWFRSA-N 1 0 466.585 4.217 50 0 JIAARO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@H+](C[C@H](O)COCc1ccc3c(c1)OCO3)CC2 ZINC000025661245 556228610 /nfs/dbraw/zinc/22/86/10/556228610.db2.gz UMLPUBLNBXHPFF-AFMDSPMNSA-N 1 0 483.586 4.019 50 0 JIAARO O=c1[nH]c(CN2CC[NH+](Cc3ccc(-n4cccn4)cc3)CC2)nc2scc(-c3cccs3)c21 ZINC000026469218 556254818 /nfs/dbraw/zinc/25/48/18/556254818.db2.gz PMHQINXTUFCUAH-UHFFFAOYSA-N 1 0 488.642 4.217 50 0 JIAARO COc1cccc([C@@H](CNC(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)[NH+]2CCCC2)c1 ZINC000017909229 556270711 /nfs/dbraw/zinc/27/07/11/556270711.db2.gz BBAHTEQCMGEPKW-AREMUKBSSA-N 1 0 473.573 4.171 50 0 JIAARO CCC(=O)OCCN1CC[NH+](CCCCN(C(=O)CC)c2ccc(C3CCCC3)cc2)CC1 ZINC000019802456 556378592 /nfs/dbraw/zinc/37/85/92/556378592.db2.gz RHAIPMNBGGKSEN-UHFFFAOYSA-N 1 0 457.659 4.438 50 0 JIAARO O=C(NCc1cccnc1)[C@@H]1C[C@H]([NH2+]Cc2ccc(F)cc2F)CN1Cc1ccc(Cl)cc1 ZINC000032537310 556444301 /nfs/dbraw/zinc/44/43/01/556444301.db2.gz QIWTZWKVGBVEJJ-UPVQGACJSA-N 1 0 470.951 4.062 50 0 JIAARO O=C(NCc1ccccc1-c1ccc(C[NH+]2CCCC2)cc1)[C@H]1CCCN(c2ncccn2)C1 ZINC000032796047 556495395 /nfs/dbraw/zinc/49/53/95/556495395.db2.gz IOSHKAUWYLXDLB-VWLOTQADSA-N 1 0 455.606 4.272 50 0 JIAARO C[C@H](C(=O)NCC1CC[NH+](Cc2ccccc2F)CC1)n1c2ccccc2nc(C(F)(F)F)c1=O ZINC000032944915 556559300 /nfs/dbraw/zinc/55/93/00/556559300.db2.gz AMHSSKZSYBIUTO-MRXNPFEDSA-N 1 0 490.501 4.144 50 0 JIAARO O=C(NCCCN1CC[NH+](C2CCCCC2)CC1)c1c2ccccc2nnc1-c1ccccc1 ZINC000032953270 556568497 /nfs/dbraw/zinc/56/84/97/556568497.db2.gz MZEBMBPZTVVVLQ-UHFFFAOYSA-N 1 0 457.622 4.367 50 0 JIAARO Cc1ccc(C)c(OC[C@@H](O)C[NH+]2CCC(CN3C(=O)c4cccc5cccc(c54)C3=O)CC2)c1 ZINC000008431537 562939241 /nfs/dbraw/zinc/93/92/41/562939241.db2.gz YJOMFNKGKHAQLT-QHCPKHFHSA-N 1 0 472.585 4.205 50 0 JIAARO Cc1ccc2c(c1)[C@H]1C[N@H+](C)CC[C@@H]1N2C(=O)CCCN1C(=O)c2cccc3cccc(c32)C1=O ZINC000036380487 563127596 /nfs/dbraw/zinc/12/75/96/563127596.db2.gz GUUPDMWWFXFUDR-NOZRDPDXSA-N 1 0 467.569 4.359 50 0 JIAARO C[C@H]([NH2+]C(c1ccccc1)c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000057270846 569595280 /nfs/dbraw/zinc/59/52/80/569595280.db2.gz XNHHEPOHEWUETJ-FQEVSTJZSA-N 1 0 463.603 4.177 50 0 JIAARO CCOC(=O)c1c(C)c(C(=O)NC)sc1NC(=O)C[NH2+][C@@H](c1ccc(CC)cc1)C(C)C ZINC000057318494 569598560 /nfs/dbraw/zinc/59/85/60/569598560.db2.gz CSGZKBBSGBZXII-HXUWFJFHSA-N 1 0 459.612 4.081 50 0 JIAARO CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)C[NH2+][C@H](Cc2ccccc2)c2ccccc2)c1 ZINC000057336005 569599070 /nfs/dbraw/zinc/59/90/70/569599070.db2.gz GZSAUKZSCKJITP-JOCHJYFZSA-N 1 0 472.010 4.102 50 0 JIAARO CCOc1cc(C(=O)N[C@H](C)c2cc(F)ccc2N2CC[NH+](C)CC2)ccc1OCc1cccnc1 ZINC000062591991 569612584 /nfs/dbraw/zinc/61/25/84/569612584.db2.gz LWRMXZVQFFHSGJ-HXUWFJFHSA-N 1 0 492.595 4.441 50 0 JIAARO C[C@H](Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1 ZINC000062734727 569614801 /nfs/dbraw/zinc/61/48/01/569614801.db2.gz FDEYNIAXJGVNOV-DEOSSOPVSA-N 1 0 499.659 4.285 50 0 JIAARO CCc1cc2c(cc3n2C[C@](C)(C(=O)NC2CCCCC2)N(CC[NH+]2CCCC2)C3=O)s1 ZINC000033331728 569624218 /nfs/dbraw/zinc/62/42/18/569624218.db2.gz QNXUWJNXDACFOI-RUZDIDTESA-N 1 0 456.656 4.024 50 0 JIAARO C[C@@H]1C[C@@H](C)C[NH+](CCCN2C(=O)c3cc4sccc4n3C[C@@]2(C)C(=O)NC2CCCC2)C1 ZINC000033331710 569624274 /nfs/dbraw/zinc/62/42/74/569624274.db2.gz YDVPXSSJXISZMQ-UDCNLSRBSA-N 1 0 470.683 4.344 50 0 JIAARO O=C(Cc1ccc(N(Cc2cccc(F)c2)C(=O)c2ccco2)cc1)NCC[NH+]1CCCCC1 ZINC000034679923 569642879 /nfs/dbraw/zinc/64/28/79/569642879.db2.gz UVFWFJMXPWCMOE-UHFFFAOYSA-N 1 0 463.553 4.410 50 0 JIAARO CC[C@@H](Oc1ccc2c(c1)[C@H](c1ccc(C)cc1)N(C(=O)C1CC1)CC2)C(=O)NCC[NH+]1CCCC1 ZINC000034686389 569645294 /nfs/dbraw/zinc/64/52/94/569645294.db2.gz ZZCOEWVEUKAGDD-IZLXSDGUSA-N 1 0 489.660 4.249 50 0 JIAARO CC[N@H+](CCCNC(=O)[C@H]1CCCN(c2ncc(-c3ccccc3)cn2)C1)Cc1ccccc1 ZINC000065023704 569649967 /nfs/dbraw/zinc/64/99/67/569649967.db2.gz LYGKEMUIJQKWFX-VWLOTQADSA-N 1 0 457.622 4.388 50 0 JIAARO COCC[N@@H+](Cc1ccc(OC)c(OC)c1)C[C@@H](Oc1ccccc1)C(=O)N[C@H](C)c1ccccc1 ZINC000034708049 569650283 /nfs/dbraw/zinc/65/02/83/569650283.db2.gz VTELYDCFPMQIBQ-SKCUWOTOSA-N 1 0 492.616 4.477 50 0 JIAARO O=C(NCC[NH+]1CCCC1)[C@H]1C[C@H](c2ccccc2)CN(C(=O)Nc2cccc(Cl)c2)C1 ZINC000034710339 569650660 /nfs/dbraw/zinc/65/06/60/569650660.db2.gz FTXAJRCCPCCQLZ-SFTDATJTSA-N 1 0 455.002 4.190 50 0 JIAARO CC[C@H](C(=O)N1CCc2nc(N3CC[NH+](C4CCCCC4)CC3)nc(N(C)C)c2C1)c1ccccc1 ZINC000034756352 569656482 /nfs/dbraw/zinc/65/64/82/569656482.db2.gz NLLPOJBUHFBTQF-DEOSSOPVSA-N 1 0 490.696 4.076 50 0 JIAARO C[N@H+](CCCNC(=O)c1ncoc1-c1ccccc1C(=O)N1CCCCC1)Cc1ccccc1 ZINC000065080005 569659432 /nfs/dbraw/zinc/65/94/32/569659432.db2.gz WHZQZGUEPDNGBC-UHFFFAOYSA-N 1 0 460.578 4.220 50 0 JIAARO CC[NH+]1CCN(c2c(CN(CCOC)C(=O)c3ccc(Cl)cc3)c(C)nn2-c2ccccc2)CC1 ZINC000034831863 569664315 /nfs/dbraw/zinc/66/43/15/569664315.db2.gz FMTMJMNYJARALU-UHFFFAOYSA-N 1 0 496.055 4.265 50 0 JIAARO CC[N@@H+](C[C@H](O)c1cccc(O)c1)C[C@H](O)COC(c1ccc(F)cc1)c1ccc(F)cc1 ZINC000034850683 569667145 /nfs/dbraw/zinc/66/71/45/569667145.db2.gz FBXDKYVJRDKXJZ-DQEYMECFSA-N 1 0 457.517 4.193 50 0 JIAARO CCCNc1cc(N2CCC[C@@H](CCC(=O)NC3CC[NH+](Cc4ccccc4)CC3)C2)ncn1 ZINC000065242385 569669960 /nfs/dbraw/zinc/66/99/60/569669960.db2.gz RGESJSCDJGSZEB-QHCPKHFHSA-N 1 0 464.658 4.076 50 0 JIAARO C[NH+](C)CCN(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)/C=C/c1ccccc1 ZINC000034921496 569672416 /nfs/dbraw/zinc/67/24/16/569672416.db2.gz HTXHXFAKUVBLOJ-LICLKQGHSA-N 1 0 482.577 4.197 50 0 JIAARO O=C(NCCCN1CCCC1=O)C1CC[NH+](Cc2cc3ccccc3n2Cc2cccc(F)c2)CC1 ZINC000065314999 569672632 /nfs/dbraw/zinc/67/26/32/569672632.db2.gz WXUCQLCVDHYWMV-UHFFFAOYSA-N 1 0 490.623 4.169 50 0 JIAARO Cc1ccc(Sc2ccc(N3CCC(C(=O)NCC[NH+]4CCCCCC4)CC3)nn2)cc1 ZINC000065314867 569672658 /nfs/dbraw/zinc/67/26/58/569672658.db2.gz HOJHQYGYMVAKRO-UHFFFAOYSA-N 1 0 453.656 4.145 50 0 JIAARO C[NH+]1CCC2(CC1)N=C(SCC(=O)Nc1ccc3c(c1)OCCO3)C(c1ccc(Cl)cc1)=N2 ZINC000035372994 569683537 /nfs/dbraw/zinc/68/35/37/569683537.db2.gz KILNCMQZOPQYSM-UHFFFAOYSA-N 1 0 485.009 4.106 50 0 JIAARO O=C(CCSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)N[C@@H]1CCC[N@H+](Cc2ccccc2)C1 ZINC000068739906 569691943 /nfs/dbraw/zinc/69/19/43/569691943.db2.gz QVWYRRHMUIOJGR-LJQANCHMSA-N 1 0 496.702 4.268 50 0 JIAARO Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)Nc1ccc(N2CC[NH+](C)CC2)c(C)c1 ZINC000069519957 569693124 /nfs/dbraw/zinc/69/31/24/569693124.db2.gz IKZAEKLHERFLGB-UHFFFAOYSA-N 1 0 499.537 4.390 50 0 JIAARO Cc1ccccc1C[NH+]1CCC(NC(=O)c2cc(S(=O)(=O)NC3CC3)c(Cl)cc2Cl)CC1 ZINC000069640440 569693551 /nfs/dbraw/zinc/69/35/51/569693551.db2.gz RJELFEZGLXISMZ-UHFFFAOYSA-N 1 0 496.460 4.137 50 0 JIAARO Cc1ccc(-c2cnc(N3CCC[C@@H](C(=O)NC4CC[NH+](Cc5ccccc5)CC4)C3)nc2)cc1 ZINC000035455137 569697626 /nfs/dbraw/zinc/69/76/26/569697626.db2.gz IJFWOBXDQSFRSL-RUZDIDTESA-N 1 0 469.633 4.449 50 0 JIAARO Cc1ccc(-c2cnc(N3CCC[C@H](C(=O)NC4CC[NH+](Cc5ccccc5)CC4)C3)nc2)cc1 ZINC000035455132 569697677 /nfs/dbraw/zinc/69/76/77/569697677.db2.gz IJFWOBXDQSFRSL-VWLOTQADSA-N 1 0 469.633 4.449 50 0 JIAARO CN1CCN(C(=O)C2CC[NH+](Cc3cc4ccccc4n3Cc3cccc(Cl)c3)CC2)CC1 ZINC000035561570 569704615 /nfs/dbraw/zinc/70/46/15/569704615.db2.gz WWIPDQBJUKWBPT-UHFFFAOYSA-N 1 0 465.041 4.329 50 0 JIAARO CCOC(=O)c1c(C)[nH]c(CCC(=O)NCCC[NH+]2CCC(Cc3ccccc3)CC2)c1C ZINC000085698057 569714958 /nfs/dbraw/zinc/71/49/58/569714958.db2.gz SIYPYXICVTXUPN-UHFFFAOYSA-N 1 0 453.627 4.202 50 0 JIAARO O=C(NCc1cccnc1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](CCc3ccccc3)C[C@@H]12 ZINC000035871472 569718686 /nfs/dbraw/zinc/71/86/86/569718686.db2.gz RHMBWQDSBGBJGS-AHWVRZQESA-N 1 0 494.561 4.322 50 0 JIAARO Cc1cccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)N[C@@H]3CCC[C@H]([NH+](C)C)C3)c2)c1 ZINC000095408057 569723080 /nfs/dbraw/zinc/72/30/80/569723080.db2.gz UBVXGHWHQGQKGF-AEFFLSMTSA-N 1 0 450.004 4.052 50 0 JIAARO COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(F)cc3)C[C@@H]1[C@H](C(=O)Nc1ccc(F)cc1)C2 ZINC000035911150 569726353 /nfs/dbraw/zinc/72/63/53/569726353.db2.gz UTYDTZKIBVFJKN-AOYPEHQESA-N 1 0 463.528 4.475 50 0 JIAARO CSCC[NH+]1CCN(c2nnc3n2-c2ccc(Cl)cc2C(c2ccccc2Cl)=NC3)CC1 ZINC000095864075 569729242 /nfs/dbraw/zinc/72/92/42/569729242.db2.gz LJAOMKCHXKVQIV-UHFFFAOYSA-N 1 0 487.460 4.410 50 0 JIAARO CCCSc1ccccc1N1CC[NH+](CCCCN2C(=O)N[C@@H](c3ccccc3)C2=O)CC1 ZINC000096027658 569732143 /nfs/dbraw/zinc/73/21/43/569732143.db2.gz HSQUJSIZPMPVFB-DEOSSOPVSA-N 1 0 466.651 4.384 50 0 JIAARO COc1cc2c(cc1OC)C[N@H+](CCC(=O)Nc1ccc(Oc3ccc4c(c3)OCO4)nc1)CC2 ZINC000096223119 569739823 /nfs/dbraw/zinc/73/98/23/569739823.db2.gz WQSGWUJKLHCRFI-UHFFFAOYSA-N 1 0 477.517 4.007 50 0 JIAARO O=C(CN1CCC[N@@H+](Cc2ccc(C(F)(F)F)cc2)CC1)Nc1cc2c(cc1Cl)OCCO2 ZINC000096941535 569743976 /nfs/dbraw/zinc/74/39/76/569743976.db2.gz QJFBWRYBJANOSX-UHFFFAOYSA-N 1 0 483.918 4.276 50 0 JIAARO CC(C)C[C@@H]1[NH2+][C@@]2(c3ccccc3N(Cc3ccccc3F)C2=O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000100122533 569753253 /nfs/dbraw/zinc/75/32/53/569753253.db2.gz CLHIEJJQODZNSH-UJOCQTKCSA-N 1 0 497.570 4.392 50 0 JIAARO CC[C@H](C)[N@@H+](Cc1c(-c2ccccc2F)noc1N1CCOCC1)C[C@H](O)COCc1ccccc1 ZINC000036313367 569760760 /nfs/dbraw/zinc/76/07/60/569760760.db2.gz WRZUQQAWDOLPEO-GMAHTHKFSA-N 1 0 497.611 4.496 50 0 JIAARO Cc1nc(-c2ccccc2)nc(N2CC[NH+](C[C@@H](O)COCC(C)C)CC2)c1Cc1ccccc1F ZINC000036340391 569763846 /nfs/dbraw/zinc/76/38/46/569763846.db2.gz ZYVMRMIJMGAZOI-RUZDIDTESA-N 1 0 492.639 4.337 50 0 JIAARO Cc1nn(-c2ccccc2)c(Oc2ccccc2F)c1C[N@H+](C[C@@H](O)CN1CCOCC1)CC1CC1 ZINC000036346106 569768936 /nfs/dbraw/zinc/76/89/36/569768936.db2.gz QVFDFBGCPBRDHC-DEOSSOPVSA-N 1 0 494.611 4.017 50 0 JIAARO CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)C[N@H+](C)[C@H]2CCc3ccccc32)cc1 ZINC000036408729 569775605 /nfs/dbraw/zinc/77/56/05/569775605.db2.gz PZGOCFCTIVLPKG-VWLOTQADSA-N 1 0 463.603 4.065 50 0 JIAARO COc1ccc(-n2nc3nc(NCC[NH+]4CCCCC4)nc(-c4cccc(F)c4F)c3c2N)cc1 ZINC000037359927 569783928 /nfs/dbraw/zinc/78/39/28/569783928.db2.gz YCPZHEYSYORFAN-UHFFFAOYSA-N 1 0 479.535 4.249 50 0 JIAARO Cc1cn(Cc2ccccc2C(=O)NCC[NH+](C)C)/c(=N/C(=O)c2ccc(Cl)cc2Cl)s1 ZINC000037436738 569790173 /nfs/dbraw/zinc/79/01/73/569790173.db2.gz ZUZIMBLMEKPJQC-VYIQYICTSA-N 1 0 491.444 4.246 50 0 JIAARO COc1ccccc1Oc1c(CCC(=O)NCC[NH+]2CCCC2)c(C)nn1-c1ccc(F)cc1 ZINC000037547026 569794444 /nfs/dbraw/zinc/79/44/44/569794444.db2.gz DTODVWHLWSUHEL-UHFFFAOYSA-N 1 0 466.557 4.265 50 0 JIAARO C[NH+](C)CCNC(=O)Cc1ccc(N(Cc2cccc(F)c2)C(=O)/C=C/c2ccccc2)cc1 ZINC000037556823 569795239 /nfs/dbraw/zinc/79/52/39/569795239.db2.gz PJWHQLHZMUIJMZ-DTQAZKPQSA-N 1 0 459.565 4.293 50 0 JIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1csc(NC(=O)c2c(F)cccc2F)n1 ZINC000040356050 569824082 /nfs/dbraw/zinc/82/40/82/569824082.db2.gz FSLNGRKZLCRNAG-UHFFFAOYSA-N 1 0 456.518 4.068 50 0 JIAARO CCC[N@H+](Cc1ccc(OC)c(OC)c1)Cc1cc(=O)n2nc(-c3ccccc3)sc2n1 ZINC000046032380 569842988 /nfs/dbraw/zinc/84/29/88/569842988.db2.gz DZNZSOLVLLWTBK-UHFFFAOYSA-N 1 0 450.564 4.247 50 0 JIAARO Cc1cccc(OC[C@H]2c3ccsc3CCN2C(=O)C[N@@H+](C[C@@H](O)COC(C)C)C(C)C)c1 ZINC000105004022 569849580 /nfs/dbraw/zinc/84/95/80/569849580.db2.gz JQUBCUSRDNTMFA-QPPBQGQZSA-N 1 0 474.667 4.058 50 0 JIAARO O=C(NC[C@H]1CCC[N@H+](Cc2ccccc2)C1)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 ZINC000106155171 569853857 /nfs/dbraw/zinc/85/38/57/569853857.db2.gz AJDJEASCEUBGGS-GGAORHGYSA-N 1 0 454.014 4.221 50 0 JIAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C[C@@H](O)COCC(C)C ZINC000169678406 569869202 /nfs/dbraw/zinc/86/92/02/569869202.db2.gz QZRYXBNOHVKRHD-ZJSXRUAMSA-N 1 0 492.657 4.138 50 0 JIAARO CC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1C)C[C@@H](O)COC(C)(C)C ZINC000169680374 569870475 /nfs/dbraw/zinc/87/04/75/569870475.db2.gz XWJZIMQTDBEEQJ-IFMALSPDSA-N 1 0 474.667 4.059 50 0 JIAARO CCCC[N@H+](CC)CCCNC(=O)[C@@H]1c2ccccc2C(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]12 ZINC000169773552 569872447 /nfs/dbraw/zinc/87/24/47/569872447.db2.gz PRUGRARUEHCLGD-SXOMAYOGSA-N 1 0 493.648 4.169 50 0 JIAARO CCCC[N@H+](CC)CCCNC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N2CCc3ccccc3[C@@H]12 ZINC000169774695 569872475 /nfs/dbraw/zinc/87/24/75/569872475.db2.gz SBQFQZWQNFOQSX-SXOMAYOGSA-N 1 0 493.648 4.169 50 0 JIAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@H]1c1cccs1 ZINC000230071004 570044448 /nfs/dbraw/zinc/04/44/48/570044448.db2.gz UNMKVPWXRYEYRT-YWWLGCSWSA-N 1 0 499.677 4.447 50 0 JIAARO Cc1cc2c(c(Cl)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@H]2[C@H]2CCCN21 ZINC000247925752 570071383 /nfs/dbraw/zinc/07/13/83/570071383.db2.gz PCDJELKRSHFNHY-SCYDXJQRSA-N 1 0 489.881 4.098 50 0 JIAARO COc1ccccc1[C@H]1CN(CC(=O)N(C)C[C@H]2CC[N@H+](CC(C)C)C2)Cc2ccccc2O1 ZINC000248113439 570074259 /nfs/dbraw/zinc/07/42/59/570074259.db2.gz KTMOLJJWWDOPEM-AJTFRIOCSA-N 1 0 465.638 4.067 50 0 JIAARO CN(C(=O)c1ccc(Cl)cc1)[C@@H]1CC[C@@H](c2ccc(NC(=O)CN3CCN(C)CC3)cc2)CC1 ZINC000252511691 570082737 /nfs/dbraw/zinc/08/27/37/570082737.db2.gz JSJZDSZDDKQOEM-OKDASEJXSA-N 1 0 483.056 4.324 50 0 JIAARO COc1ccc([C@@H]2c3cc(OC)c(OC)cc3C[C@H](C[NH+]3CCCCC3)[C@H]2CO)cc1OC ZINC000261361544 570167211 /nfs/dbraw/zinc/16/72/11/570167211.db2.gz PBNSELWGKLWQNA-AJFLCOCNSA-N 1 0 455.595 4.120 50 0 JIAARO COCCN(C[C@@H]1CCC[N@@H+]2CCCC[C@H]12)C(=O)Cn1ccc2cc(Br)ccc21 ZINC000263586350 570171782 /nfs/dbraw/zinc/17/17/82/570171782.db2.gz SWFURVWNOVMIFN-PZJWPPBQSA-N 1 0 462.432 4.143 50 0 JIAARO CCOc1ccc(-n2nc(C(=O)NCCC[N@H+](C)Cc3ccccc3)c3ccccc3c2=O)cc1 ZINC000002943912 194175565 /nfs/dbraw/zinc/17/55/65/194175565.db2.gz DJUJKXFNJSXAPG-UHFFFAOYSA-N 1 0 470.573 4.036 50 0 JIAARO COc1cccc([C@@H](C[NH2+]C[C@H](O)COc2ccccc2F)c2c[nH]c3ccccc32)c1OC ZINC000003350665 194295540 /nfs/dbraw/zinc/29/55/40/194295540.db2.gz CFZGTTLUZSLOAR-GHTZIAJQSA-N 1 0 464.537 4.486 50 0 JIAARO [NH3+]CCCCCC(=O)O[C@H]1N=C(c2ccccc2Cl)c2cc(Br)ccc2NC1=O ZINC000003641323 194347192 /nfs/dbraw/zinc/34/71/92/194347192.db2.gz DQGISEAJGZPWKI-OAQYLSRUSA-N 1 0 478.774 4.280 50 0 JIAARO C[C@@H]1CCC[N@H+](CCCNC(=O)[C@]2(O)c3ccccc3NC(=O)N2c2ccc(Cl)c(Cl)c2)C1 ZINC000003670388 194357999 /nfs/dbraw/zinc/35/79/99/194357999.db2.gz WZDQLFMAWDYZPE-VOIUYBSRSA-N 1 0 491.419 4.429 50 0 JIAARO CC[NH+](CC)C[C@@H](C)CNC(=O)[C@@]1(O)c2ccccc2NC(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000003670410 194358051 /nfs/dbraw/zinc/35/80/51/194358051.db2.gz ZYVHLGNTPFRQQH-WNSKOXEYSA-N 1 0 479.408 4.285 50 0 JIAARO CC[NH+](CC)CCCNC(=O)C1CCN(C(=O)c2oc3cc4sc(N(C)C)nc4cc3c2C)CC1 ZINC000009963637 195040593 /nfs/dbraw/zinc/04/05/93/195040593.db2.gz MWMBJZAYJDTAMB-UHFFFAOYSA-N 1 0 499.681 4.117 50 0 JIAARO CO[C@]1(C)CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCC(Cc5ccccc5)CC4)[C@H]3C[C@@]21O ZINC000012661932 195081355 /nfs/dbraw/zinc/08/13/55/195081355.db2.gz RANIWTSWBUYXQL-IAESRKFTSA-N 1 0 455.639 4.219 50 0 biogenic JIAARO CCc1ccc([C@@H](CNC(=O)CCc2nc3ccccc3n(-c3ccc(OC)cc3)c2=O)[NH+](C)C)cc1 ZINC000012777725 195122181 /nfs/dbraw/zinc/12/21/81/195122181.db2.gz ZKTQJFQJBFYSPP-MUUNZHRXSA-N 1 0 498.627 4.308 50 0 JIAARO COc1ccccc1[C@H](CNC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1)[NH+]1CCCC1 ZINC000012786238 195128222 /nfs/dbraw/zinc/12/82/22/195128222.db2.gz CEDKVYMFSDPXJG-QHCPKHFHSA-N 1 0 451.611 4.066 50 0 JIAARO O=C(CN1CCC(C(=O)c2ccccc2)CC1)N1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000012799769 195138566 /nfs/dbraw/zinc/13/85/66/195138566.db2.gz QGMDWMOMKQPKKN-UHFFFAOYSA-N 1 0 455.602 4.079 50 0 JIAARO COc1ccccc1[C@H](CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1)[NH+]1CCCC1 ZINC000012801490 195139197 /nfs/dbraw/zinc/13/91/97/195139197.db2.gz KBWKFPRRCOSCMK-GOTSBHOMSA-N 1 0 477.630 4.051 50 0 JIAARO Brc1ccc(-c2csc3ncnc(NC[C@@H]([C@H]4CCOC4)[NH+]4CCOCC4)c23)cc1 ZINC000012858191 195158446 /nfs/dbraw/zinc/15/84/46/195158446.db2.gz QWGBPGOTLDUCCK-LPHOPBHVSA-N 1 0 489.439 4.270 50 0 JIAARO Cc1ccc([C@H]([NH2+]CC(=O)N2CCN(CC(=O)Nc3c(C)cccc3C)CC2)c2cccs2)cc1 ZINC000012905765 195179586 /nfs/dbraw/zinc/17/95/86/195179586.db2.gz RFNHONDNTOGJSW-NDEPHWFRSA-N 1 0 490.673 4.135 50 0 JIAARO CC[N@@H+]1CCC[C@H]1CNC(=O)c1cc(NC(=O)C(C)C)cc2nc(C)n(Cc3ccccc3)c21 ZINC000020774876 195223718 /nfs/dbraw/zinc/22/37/18/195223718.db2.gz IWKOBMFDDZMHNI-QFIPXVFZSA-N 1 0 461.610 4.202 50 0 JIAARO CSc1ccc(C[C@]2(CCC(=O)N3CC[NH+]([C@H]4CCc5ccccc5C4)CC3)CCC(=O)N2)cc1 ZINC000020782836 195224883 /nfs/dbraw/zinc/22/48/83/195224883.db2.gz MRTWUVZRNMPVHK-ABYGYWHVSA-N 1 0 491.701 4.082 50 0 JIAARO COc1cc(NC(=O)C2=C(C)OCCS2)c(Cl)cc1C(=O)N1CCC([NH+]2CCCCC2)CC1 ZINC000020919781 195247445 /nfs/dbraw/zinc/24/74/45/195247445.db2.gz KAIVHQTXCNLHBB-UHFFFAOYSA-N 1 0 494.057 4.373 50 0 JIAARO O=C(Cc1ccc(NC(=O)N2CCSc3ncccc32)cc1)N1CC[NH+](C2CCCCC2)CC1 ZINC000020939677 195254865 /nfs/dbraw/zinc/25/48/65/195254865.db2.gz UCAXCJLKCSRYCQ-UHFFFAOYSA-N 1 0 479.650 4.245 50 0 JIAARO O=C(CC[C@H]1C[N@H+](Cc2ccc(Cl)cc2)CC[C@H]1N1CCOCC1)N1CCCCCCC1 ZINC000020991998 195262465 /nfs/dbraw/zinc/26/24/65/195262465.db2.gz WNUUQDXZAGAAQF-UKILVPOCSA-N 1 0 462.078 4.436 50 0 JIAARO C[C@H](CCNC(=O)c1ccc(Cn2c(=O)c3cccn3c3cccnc32)cc1)[NH+]1CCCCCC1 ZINC000021527894 195306213 /nfs/dbraw/zinc/30/62/13/195306213.db2.gz VAYUAASFXOIMDE-OAQYLSRUSA-N 1 0 471.605 4.082 50 0 JIAARO O=C(NCCCN1CC[NH+](C2CCCCC2)CC1)c1cc(-c2ccccn2)nc2ccccc21 ZINC000021934219 195335756 /nfs/dbraw/zinc/33/57/56/195335756.db2.gz TXQDISHXVJYSMA-UHFFFAOYSA-N 1 0 457.622 4.367 50 0 JIAARO CCOC(=O)C1C(C[NH+]2CCC(Cc3ccccc3)CC2)=NC(=O)N[C@@H]1c1ccc(CC)cc1 ZINC000057478409 195343763 /nfs/dbraw/zinc/34/37/63/195343763.db2.gz DDZDRMVUVWFONB-AREMUKBSSA-N 1 0 461.606 4.375 50 0 JIAARO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)c1cccc(N2CCCC2=O)c1 ZINC000058169765 195370532 /nfs/dbraw/zinc/37/05/32/195370532.db2.gz GSBRZWTXNVOLDY-UHFFFAOYSA-N 1 0 454.574 4.388 50 0 JIAARO Cc1cc(C[NH+]2CCSCC2)ccc1NC(=O)C1CCN(C(=O)Nc2ccccc2)CC1 ZINC000058315771 195377278 /nfs/dbraw/zinc/37/72/78/195377278.db2.gz KPCSDRQIRDURIO-UHFFFAOYSA-N 1 0 452.624 4.426 50 0 JIAARO COc1ccc(CNS(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1OCCC[NH+](C)C ZINC000061997227 195418198 /nfs/dbraw/zinc/41/81/98/195418198.db2.gz BOUKQYKRHLLMOC-UHFFFAOYSA-N 1 0 454.592 4.171 50 0 JIAARO COC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3CCC(C(C)C)=CC3=CC[C@@H]12 ZINC000106588170 195455956 /nfs/dbraw/zinc/45/59/56/195455956.db2.gz RXZFXXOELOTXNZ-WSLWKKLESA-N 1 0 472.674 4.043 50 0 biogenic JIAARO COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CC[NH+](Cc1c(F)cccc1Cl)CC2 ZINC000014532099 518051606 /nfs/dbraw/zinc/05/16/06/518051606.db2.gz SWBMDLLBHJECRY-UHFFFAOYSA-N 1 0 473.976 4.315 50 0 JIAARO CC(=O)c1cc(C(=O)NCc2nc(-c3cccc(NC(=O)[C@H]4CCC[N@@H+](C)C4)c3)oc2C)cs1 ZINC000014881362 518269933 /nfs/dbraw/zinc/26/99/33/518269933.db2.gz LSXLLHSZELZNGM-SFHVURJKSA-N 1 0 480.590 4.124 50 0 JIAARO CC(C)C[C@@]1(C2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)NC(=O)N(CCc2cccs2)C1=O ZINC000012281348 519288731 /nfs/dbraw/zinc/28/87/31/519288731.db2.gz GRYSYPZSUCVWNZ-SANMLTNESA-N 1 0 483.634 4.268 50 0 JIAARO CC(C)[NH+](CCNC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)c2ccccc2)c1)C(C)C ZINC000014661690 519648030 /nfs/dbraw/zinc/64/80/30/519648030.db2.gz RYSODOXQNGBDPL-UHFFFAOYSA-N 1 0 452.020 4.014 50 0 JIAARO CCC[NH+]1CCN(c2ncnc3sc(C(=O)NCc4cccc(Br)c4)c(C)c32)CC1 ZINC000033048482 519860824 /nfs/dbraw/zinc/86/08/24/519860824.db2.gz YEEFCCIQQZJAKN-UHFFFAOYSA-N 1 0 488.455 4.224 50 0 JIAARO CCNC(=O)c1ccc(CSc2nc(-c3ccccc3)cc(N3CC[NH+](CC)CC3)n2)cc1 ZINC000036038581 519891515 /nfs/dbraw/zinc/89/15/15/519891515.db2.gz SBZJFHLOLSRGHQ-UHFFFAOYSA-N 1 0 461.635 4.328 50 0 JIAARO CC1(C)CC(=O)c2cn(-c3ccc(F)cc3)c(=O)c(C(=O)N3CC[NH+](C4CCCCC4)CC3)c2C1 ZINC000065000165 520274668 /nfs/dbraw/zinc/27/46/68/520274668.db2.gz RPXFAHIKHBFMIZ-UHFFFAOYSA-N 1 0 479.596 4.222 50 0 JIAARO CC1(C)[C@@H]2C[C@H]1C(CC[NH2+]C1CCN(c3ccc(C(=O)N[C@H]4CCCCNC4=O)cc3)CC1)=CC2 ZINC000012245072 520644496 /nfs/dbraw/zinc/64/44/96/520644496.db2.gz GDUZELLFXFNEHK-HRNNMHKYSA-N 1 0 478.681 4.026 50 0 JIAARO CCOC(=O)CCN(C[C@H]1CCC[N@@H+]1CC)C(=O)/C=C/c1ccc(OCc2csc(C)n2)cc1 ZINC000048343344 520675399 /nfs/dbraw/zinc/67/53/99/520675399.db2.gz BXSIMFAFTDQNNK-UQNNOOFXSA-N 1 0 485.650 4.310 50 0 JIAARO CCOc1ccccc1C[NH2+]Cc1cccn1-c1nnc(N2CCN(c3ccccc3)CC2)s1 ZINC000008597317 521502298 /nfs/dbraw/zinc/50/22/98/521502298.db2.gz UYWIPRBZYQJTOA-UHFFFAOYSA-N 1 0 474.634 4.344 50 0 JIAARO CC[NH+]1CCN(CCCNC(=O)c2oc3c(c2C)-c2nn(Cc4cccc(Cl)c4)cc2CC3)CC1 ZINC000020490168 521682406 /nfs/dbraw/zinc/68/24/06/521682406.db2.gz OVMZJLZOCTYPAT-UHFFFAOYSA-N 1 0 496.055 4.009 50 0 JIAARO CC[NH+]1CCN(Cc2nc3cc(NC(=O)COc4ccc(C(C)(C)C)cc4)ccc3n2C)CC1 ZINC000022804415 521689572 /nfs/dbraw/zinc/68/95/72/521689572.db2.gz QPTROYXNJNFVKB-UHFFFAOYSA-N 1 0 463.626 4.026 50 0 JIAARO CCN1C[C@H](C[N@H+](C)Cc2cn(-c3ccccc3C)nc2-c2ccc(OC)c(F)c2)CC1=O ZINC000012313901 521729699 /nfs/dbraw/zinc/72/96/99/521729699.db2.gz SBBIRZKKPJLVBF-IBGZPJMESA-N 1 0 450.558 4.296 50 0 JIAARO COC(=O)c1c(NCCC[NH+]2CCN(c3ccccc3)CC2)onc1-c1ccc(Cl)cc1 ZINC000033269063 521775920 /nfs/dbraw/zinc/77/59/20/521775920.db2.gz XVBDBOZNEBZAGT-UHFFFAOYSA-N 1 0 454.958 4.406 50 0 JIAARO COC(=O)c1c(OCc2cccs2)cc(=O)n2c1CC[N@H+](CC1=CC[C@H]3C[C@@H]1C3(C)C)CC2 ZINC000014989353 521783476 /nfs/dbraw/zinc/78/34/76/521783476.db2.gz IGFZEAXUZDIWBQ-ICSRJNTNSA-N 1 0 468.619 4.126 50 0 JIAARO CNC(=O)c1nn(CCc2ccccc2)c2c1C[C@@H]([N@H+](C)Cc1nc3ccccc3s1)CC2 ZINC000014741454 521929604 /nfs/dbraw/zinc/92/96/04/521929604.db2.gz LIKOQDCUBJADEC-IBGZPJMESA-N 1 0 459.619 4.084 50 0 JIAARO COc1cc(=O)n2c(c1C(=O)NCc1ccco1)CC[N@@H+](Cc1cccc(-c3ccccc3C)c1)CC2 ZINC000014966046 522018848 /nfs/dbraw/zinc/01/88/48/522018848.db2.gz IXTPMRVSACEDBJ-UHFFFAOYSA-N 1 0 497.595 4.414 50 0 JIAARO COC(=O)c1ccc(C[NH2+]CC[C@H]2CCC(=O)N2Cc2ccccc2OC(F)(F)F)cc1 ZINC000012281261 522031775 /nfs/dbraw/zinc/03/17/75/522031775.db2.gz UVYUSGZMCCPYHG-LJQANCHMSA-N 1 0 450.457 4.043 50 0 JIAARO COC[C@@H](O)C[N@H+](CCC(C)C)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C ZINC000036310137 522399396 /nfs/dbraw/zinc/39/93/96/522399396.db2.gz FHHWNGOJEJTRGU-UPVQGACJSA-N 1 0 488.694 4.225 50 0 JIAARO COC[C@@H](O)C[N@H+](CCC(C)C)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C ZINC000036310135 522400464 /nfs/dbraw/zinc/40/04/64/522400464.db2.gz FHHWNGOJEJTRGU-LADGPHEKSA-N 1 0 488.694 4.225 50 0 JIAARO COc1cc(NC(=O)C2(N(C[C@@H]3CCC[N@@H+]4CCCC[C@@H]34)C(C)=O)CCCCC2)cc(OC)c1 ZINC000033435679 522645963 /nfs/dbraw/zinc/64/59/63/522645963.db2.gz WREUVRAFUVFBKL-OFVILXPXSA-N 1 0 471.642 4.458 50 0 JIAARO CC[C@H]1CCCC[N@@H+]1CCNC(=O)C1CCN(c2ccc3nnc(-c4ccc(Cl)cc4)n3n2)CC1 ZINC000033260171 523019294 /nfs/dbraw/zinc/01/92/94/523019294.db2.gz NFSWPSOKBXXCEW-QFIPXVFZSA-N 1 0 496.059 4.042 50 0 JIAARO COC(=O)CC[C@H]1CN(Cc2cccnc2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000020388100 523121809 /nfs/dbraw/zinc/12/18/09/523121809.db2.gz JTKGZENPCGLGFO-XUZZJYLKSA-N 1 0 490.570 4.066 50 0 JIAARO CCn1cc2c(=O)n(-c3ccccc3)nc-2c(C(=O)N2CC[NH+](Cc3cccc4ccccc43)CC2)c1 ZINC000016839144 523486341 /nfs/dbraw/zinc/48/63/41/523486341.db2.gz LNHFTAIWONPIBH-UHFFFAOYSA-N 1 0 491.595 4.270 50 0 JIAARO CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H]([NH2+]Cc1cccc(OC(F)(F)F)c1)C2 ZINC000014742018 523610082 /nfs/dbraw/zinc/61/00/82/523610082.db2.gz MXCPHJAXVICYDY-GOSISDBHSA-N 1 0 464.532 4.465 50 0 JIAARO CN(C(=O)c1ccn(C)n1)[C@H](Cc1ccccc1)C1CC[NH+](Cc2cccn2-c2nccs2)CC1 ZINC000014996135 523952432 /nfs/dbraw/zinc/95/24/32/523952432.db2.gz LUQCRXKLJXSOBS-RUZDIDTESA-N 1 0 488.661 4.263 50 0 JIAARO COc1ccc(CN(Cc2nc(C(=O)NCC[NH+](C)C)co2)Cc2cccc(C(F)(F)F)c2)cc1 ZINC000036065339 524015474 /nfs/dbraw/zinc/01/54/74/524015474.db2.gz XSBGEQBMSICZLA-UHFFFAOYSA-N 1 0 490.526 4.196 50 0 JIAARO COc1ccc(CN2C(=O)N(C)C3(CC[NH+]([C@H](C)CCc4c[nH]c5ccccc45)CC3)C2=O)cc1 ZINC000014753670 524019503 /nfs/dbraw/zinc/01/95/03/524019503.db2.gz BWEZEQHKSUMNAW-HXUWFJFHSA-N 1 0 474.605 4.426 50 0 JIAARO COc1ccc(C[C@H]([NH2+]CC(=O)NCCc2c[nH]c3ccccc23)c2ccc(OC)cc2)cc1 ZINC000016694983 524155995 /nfs/dbraw/zinc/15/59/95/524155995.db2.gz MBYPDGFRSLNKFQ-MHZLTWQESA-N 1 0 457.574 4.417 50 0 JIAARO Cc1ccc(C[NH+]2CCC(CNC(=O)CCC(=O)N3Cc4cccn4-c4ccccc43)CC2)cc1 ZINC000021663668 524437079 /nfs/dbraw/zinc/43/70/79/524437079.db2.gz UHDIBNOOQSBVRR-UHFFFAOYSA-N 1 0 470.617 4.441 50 0 JIAARO Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)NC[C@H](c3ccccc3)[NH+](C)C)c2)c1 ZINC000021869854 524693909 /nfs/dbraw/zinc/69/39/09/524693909.db2.gz MSGGBYUVGLHZSI-XMMPIXPASA-N 1 0 451.592 4.137 50 0 JIAARO C[C@]1(C(=O)NC2CCCCCC2)Cn2c(-c3ccco3)ccc2C(=O)N1CCC[NH+]1CCCC1 ZINC000021864594 525200663 /nfs/dbraw/zinc/20/06/63/525200663.db2.gz CWTHPGVAIYPCFQ-HHHXNRCGSA-N 1 0 466.626 4.288 50 0 JIAARO Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NC[C@H](c3ccccc3)[NH+]3CCCC3)c2)cc1 ZINC000012525893 525304520 /nfs/dbraw/zinc/30/45/20/525304520.db2.gz NDZYWUCRPJSAFE-RUZDIDTESA-N 1 0 463.603 4.363 50 0 JIAARO Cc1[nH]c2ccccc2c1[C@@H](O)C[N@@H+]1CCc2ccccc2[C@@H]1CN1C(=O)c2ccccc2C1=O ZINC000012436954 525448068 /nfs/dbraw/zinc/44/80/68/525448068.db2.gz IWSRKBMDBNICSK-UIOOFZCWSA-N 1 0 465.553 4.405 50 0 JIAARO Cc1c(C(=O)N[C@@H]2CCC[N@H+](Cc3ccccc3)C2)cnn1-c1nccc(-c2cccs2)n1 ZINC000014879869 525635561 /nfs/dbraw/zinc/63/55/61/525635561.db2.gz XKQCDFBLYUCJIA-HXUWFJFHSA-N 1 0 458.591 4.094 50 0 JIAARO Cc1ccc(S(=O)(=O)n2ccc3c2cccc3OCCOCC[NH2+]Cc2cccs2)cc1 ZINC000012338463 525636008 /nfs/dbraw/zinc/63/60/08/525636008.db2.gz VTGKONPQEAFLIZ-UHFFFAOYSA-N 1 0 470.616 4.433 50 0 JIAARO Cc1ccc(-c2cc3c(c(OC[C@H]4CCC[N@@H+](C)C4)c2)OCCN(C(=O)Cn2nccc2C)C3)s1 ZINC000012280366 525740552 /nfs/dbraw/zinc/74/05/52/525740552.db2.gz MQHNJPHXDHVEPT-NRFANRHFSA-N 1 0 494.661 4.370 50 0 JIAARO Cc1ccc(-c2noc(-c3cccc(S(=O)(=O)N4CCC([NH+]5CCCCC5)CC4)c3)n2)cc1 ZINC000035461617 525871420 /nfs/dbraw/zinc/87/14/20/525871420.db2.gz KEGOKWCKQUBVMC-UHFFFAOYSA-N 1 0 466.607 4.351 50 0 JIAARO COc1cccc(CCn2cnc3sc4c(c3c2=O)CC[C@H]([NH2+]Cc2ccc(F)cc2)C4)c1 ZINC000014993553 525905574 /nfs/dbraw/zinc/90/55/74/525905574.db2.gz HCCLVKSJXLINLD-FQEVSTJZSA-N 1 0 463.578 4.496 50 0 JIAARO COc1cccc(C[N@H+](C[C@@H](O)COc2ccccc2C)C[C@@H]2CC(c3ccccc3)=NO2)c1 ZINC000036146960 525921591 /nfs/dbraw/zinc/92/15/91/525921591.db2.gz KBPMFSWVNOWDOG-RSXGOPAZSA-N 1 0 460.574 4.439 50 0 JIAARO O=C(CC1CCCC1)Nc1cccc(N2CCC([NH2+]C[C@@H](c3ccccn3)N3CCOCC3)CC2)c1 ZINC000022917788 526358045 /nfs/dbraw/zinc/35/80/45/526358045.db2.gz VGOLJLOWHJFDHV-NDEPHWFRSA-N 1 0 491.680 4.232 50 0 JIAARO Cc1nc(-c2ccc(F)cc2)sc1C(=O)N1CCC([C@@H](C)C(=O)NCCC[NH+]2CCCC2)CC1 ZINC000065007076 526574859 /nfs/dbraw/zinc/57/48/59/526574859.db2.gz DGPZVOSZOAZWJE-GOSISDBHSA-N 1 0 486.657 4.348 50 0 JIAARO O=C(NCc1cccnc1)[C@@H]1C[C@H]([NH2+]Cc2cccc3ccccc32)CN1C1Cc2ccccc2C1 ZINC000020450517 526767279 /nfs/dbraw/zinc/76/72/79/526767279.db2.gz YLXANHHCMBCPQH-FIBWVYCGSA-N 1 0 476.624 4.251 50 0 JIAARO O=C(c1cccc(Nc2nn3c(nc4ccccc4c3=O)s2)c1)N1CC[NH+](C2CCCCC2)CC1 ZINC000033252253 526769579 /nfs/dbraw/zinc/76/95/79/526769579.db2.gz GKZBJLCPFSLGIG-UHFFFAOYSA-N 1 0 488.617 4.138 50 0 JIAARO Cc1oc2ncnc(N3CCCCC3)c2c1C(=O)NCC1CC[NH+](Cc2cccc(F)c2)CC1 ZINC000008597090 526794988 /nfs/dbraw/zinc/79/49/88/526794988.db2.gz GTRWVFCSAYQTKB-UHFFFAOYSA-N 1 0 465.573 4.303 50 0 JIAARO NC(=O)C1CCN(C(=O)C2CC[NH+](Cc3cc4ccccc4n3Cc3cccc(Cl)c3)CC2)CC1 ZINC000046055559 526855389 /nfs/dbraw/zinc/85/53/89/526855389.db2.gz ZUMOIOSIHZUSIH-UHFFFAOYSA-N 1 0 493.051 4.279 50 0 JIAARO Cc1sc2nc(C[N@H+](C[C@H](O)COCc3ccccc3)C3CCCCC3)[nH]c(=O)c2c1C ZINC000036204639 526890078 /nfs/dbraw/zinc/89/00/78/526890078.db2.gz UJNFASIJFSPMDQ-NRFANRHFSA-N 1 0 455.624 4.314 50 0 JIAARO O=C(Nc1cccc(C(=O)NCCC[NH+]2CCCCCC2)c1)c1nnc(COc2ccccc2)s1 ZINC000033027250 527328779 /nfs/dbraw/zinc/32/87/79/527328779.db2.gz BLRAJFPZRPOXHQ-UHFFFAOYSA-N 1 0 493.633 4.365 50 0 JIAARO O=C(NCCC[NH+]1CCC(Cc2ccccc2)CC1)[C@H]1CCCN(c2nc3ccccc3[nH]2)C1 ZINC000033071839 527659699 /nfs/dbraw/zinc/65/96/99/527659699.db2.gz FFOOPFXUPDLXEV-DEOSSOPVSA-N 1 0 459.638 4.240 50 0 JIAARO O=c1c2c3c(sc2n(CC[NH+]2CCCCC2)c(=O)n1CCc1ccccc1)CCCCC3 ZINC000002439996 554209198 /nfs/dbraw/zinc/20/91/98/554209198.db2.gz MELRQWHNLSBOED-UHFFFAOYSA-N 1 0 451.636 4.222 50 0 JIAARO O=C(OCCC[NH+]1CCCC1)C(O)(c1ccc(Br)cc1)c1ccc(Br)cc1 ZINC000002462065 554223612 /nfs/dbraw/zinc/22/36/12/554223612.db2.gz JBEOPTWBABWKMP-UHFFFAOYSA-N 1 0 497.227 4.477 50 0 JIAARO CCC[NH2+]Cc1cc(I)c(OCC(=O)Nc2ccc(C)cc2)c(OC)c1 ZINC000002740927 554321643 /nfs/dbraw/zinc/32/16/43/554321643.db2.gz RYIYARAZAKYMPJ-UHFFFAOYSA-N 1 0 468.335 4.125 50 0 JIAARO Fc1ccc(C[N@@H+]2CCC[C@H](C3N=NC(=S)N3c3ccn(Cc4ccccc4F)n3)C2)cc1 ZINC000002803112 554354559 /nfs/dbraw/zinc/35/45/59/554354559.db2.gz FXQFSJKJTUXWGU-IBGZPJMESA-N 1 0 466.561 4.459 50 0 JIAARO COc1cc2c(cc1OC)[C@@H](C(=O)NCCC[NH+]1CCCCCC1)[C@H](c1ccccc1F)N(C)C2=O ZINC000004799384 554481315 /nfs/dbraw/zinc/48/13/15/554481315.db2.gz HBOOLYFGTNAMCW-FTJBHMTQSA-N 1 0 497.611 4.136 50 0 JIAARO CCOC(=O)c1c2ccc(Br)c(OC[C@@H](O)C[NH+]3CCCCC3)c2sc1NC(C)=O ZINC000006599788 554554846 /nfs/dbraw/zinc/55/48/46/554554846.db2.gz HZLDURYLMPYURC-AWEZNQCLSA-N 1 0 499.427 4.025 50 0 JIAARO Cc1cc(O)c2c(C)c(CC(=O)N3CCCC4=C[C@@H]5C[C@@H](C[N@@H+]6CCCC[C@H]56)[C@@H]43)c(=O)oc2c1 ZINC000008764810 554665340 /nfs/dbraw/zinc/66/53/40/554665340.db2.gz YDOSEDYDFVVGHF-OBRGVAJMSA-N 1 0 462.590 4.080 50 0 biogenic JIAARO CCCC[N@H+](CCCNC(=O)CN1c2cc(C)ccc2O[C@H](CC)C1=O)Cc1ccccc1 ZINC000008812250 554693528 /nfs/dbraw/zinc/69/35/28/554693528.db2.gz GLXKTTKQPMVOMP-XMMPIXPASA-N 1 0 451.611 4.308 50 0 JIAARO CCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+](C)C)cc1OCC ZINC000008867989 554761779 /nfs/dbraw/zinc/76/17/79/554761779.db2.gz BTXYRJOUFOMVAS-XMMPIXPASA-N 1 0 464.562 4.477 50 0 JIAARO CCOC(=O)c1c2cc(OC(C)=O)c(Br)cc2n(C)c1C[N@@H+]1CCCC[C@@H]1C ZINC000008892238 554780319 /nfs/dbraw/zinc/78/03/19/554780319.db2.gz FDTBBRMHFHHBMK-ZDUSSCGKSA-N 1 0 451.361 4.417 50 0 JIAARO Cc1ccc(C)c(Cn2c3ccccc3c3cnn(CC(=O)NCC[NH+]4CCCCCC4)c(=O)c32)c1 ZINC000008933231 554827065 /nfs/dbraw/zinc/82/70/65/554827065.db2.gz IULVDZIOLGEVCN-UHFFFAOYSA-N 1 0 485.632 4.009 50 0 JIAARO CCC[NH+](CCC)CCNC(=O)c1ccc(C[S@@](=O)c2ccc(Br)cc2)o1 ZINC000009115588 554902302 /nfs/dbraw/zinc/90/23/02/554902302.db2.gz RBXVVEOHYPDNAZ-MHZLTWQESA-N 1 0 455.418 4.202 50 0 JIAARO Cc1ccc(-c2cn3nc(N4CCC(C(=O)NCCC[NH+]5CCCCCC5)CC4)sc3n2)cc1 ZINC000009117320 554906407 /nfs/dbraw/zinc/90/64/07/554906407.db2.gz CVFXBVWWJWLXJT-UHFFFAOYSA-N 1 0 480.682 4.365 50 0 JIAARO COc1cccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2CC(=O)NCC[NH+](C)C)c1 ZINC000009225219 554997600 /nfs/dbraw/zinc/99/76/00/554997600.db2.gz WTLGXGXJNFGPLA-NDEPHWFRSA-N 1 0 482.584 4.067 50 0 JIAARO C[C@H]1CN(C(=O)CCC(=O)NC2CC[NH+](Cc3ccccc3)CC2)c2cc(Cl)ccc2O1 ZINC000009286942 555060476 /nfs/dbraw/zinc/06/04/76/555060476.db2.gz LBFGWEBZHALJFI-SFHVURJKSA-N 1 0 455.986 4.015 50 0 JIAARO COc1ccc([C@@H](CNC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)[NH+]2CCCCC2)cc1 ZINC000009338355 555106276 /nfs/dbraw/zinc/10/62/76/555106276.db2.gz ASQBKOAOUSHUDB-AREMUKBSSA-N 1 0 493.629 4.453 50 0 JIAARO CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCC[N@H+](Cc4ccccc4)CC3)cc2)cc1 ZINC000009467992 555246546 /nfs/dbraw/zinc/24/65/46/555246546.db2.gz WIJJLHDKQXVSHJ-UHFFFAOYSA-N 1 0 493.629 4.234 50 0 JIAARO Cc1ccc2c(c1)[C@@H]1C[N@H+](C)CC[C@@H]1N2C(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(C)cc1=O ZINC000009514050 555304456 /nfs/dbraw/zinc/30/44/56/555304456.db2.gz ATVMIUGYYXTXLY-UNMCSNQZSA-N 1 0 482.506 4.316 50 0 JIAARO CCOC(=O)c1c(-c2cccs2)csc1NC(=O)C[NH2+]Cc1ccc(C(=O)OC)cc1 ZINC000013146121 555344705 /nfs/dbraw/zinc/34/47/05/555344705.db2.gz NZQUDXOVCXBDFY-UHFFFAOYSA-N 1 0 458.561 4.168 50 0 JIAARO O=C(NC[C@H](c1cccs1)[NH+]1CCCC1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 ZINC000009666364 555378663 /nfs/dbraw/zinc/37/86/63/555378663.db2.gz KXRVMIYKTPNSPD-HSZRJFAPSA-N 1 0 481.643 4.066 50 0 JIAARO COc1cccc(COC[C@H](O)C[NH+]2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1 ZINC000009587593 555399224 /nfs/dbraw/zinc/39/92/24/555399224.db2.gz GCRAQWFUUUTJSZ-HHHXNRCGSA-N 1 0 461.602 4.221 50 0 JIAARO Cc1ccc(-n2nc(C(=O)NCCC[NH+]3C[C@H](C)C[C@@H](C)C3)c3c4ccccc4n(C)c3c2=O)cc1 ZINC000009682048 555410382 /nfs/dbraw/zinc/41/03/82/555410382.db2.gz UTIWBVBMBWZQKQ-NHCUHLMSSA-N 1 0 485.632 4.284 50 0 JIAARO Cc1cc2c(cc1S(=O)(=O)NCc1ccc(C[NH+]3CCCCCC3)o1)[nH]c1c2C(=O)CCC1 ZINC000009685735 555414597 /nfs/dbraw/zinc/41/45/97/555414597.db2.gz AZHVJVDABJEPRB-UHFFFAOYSA-N 1 0 469.607 4.443 50 0 JIAARO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)CCCN1c2ccccc2Sc2ncccc2C1=O ZINC000009687856 555415446 /nfs/dbraw/zinc/41/54/46/555415446.db2.gz XQPGLYMKOBVUGI-LJQANCHMSA-N 1 0 452.624 4.354 50 0 JIAARO CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC[C@@H](c3ccco3)[NH+]3CCCC3)cc2)cc1 ZINC000009689952 555416983 /nfs/dbraw/zinc/41/69/83/555416983.db2.gz CTKVHGNAJBOINT-QHCPKHFHSA-N 1 0 483.590 4.046 50 0 JIAARO CC[NH+](CC)CCN(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1nc2cc(C)c(C)cc2s1 ZINC000009708061 555432864 /nfs/dbraw/zinc/43/28/64/555432864.db2.gz BDPJXRHTEFONRU-UHFFFAOYSA-N 1 0 488.679 4.152 50 0 JIAARO COc1cc2nc(NCC[N@H+]3[C@H](C)CCC[C@@H]3C)n3nc(-c4cccnc4)nc3c2cc1OC ZINC000009831163 555532810 /nfs/dbraw/zinc/53/28/10/555532810.db2.gz SNGIXAPKVCNPGP-CALCHBBNSA-N 1 0 461.570 4.032 50 0 JIAARO COc1ccc([C@@H]2[C@H](C(=O)NCCC[N@H+]3C[C@H](C)C[C@H](C)C3)c3ccccc3C(=O)N2C)cc1 ZINC000009835796 555541061 /nfs/dbraw/zinc/54/10/61/555541061.db2.gz RGQHCJMKRPQVIE-KYVQNOJUSA-N 1 0 463.622 4.090 50 0 JIAARO CC(C)[C@H]([NH2+]CC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1)c1ccccc1 ZINC000010031596 555601325 /nfs/dbraw/zinc/60/13/25/555601325.db2.gz VZKYCLXPTDQBFH-VWLOTQADSA-N 1 0 451.592 4.437 50 0 JIAARO COC(=O)CC[C@H]1CN(Cc2ccc(SC)cc2)CC[C@H]1[NH+]1CCN(c2ccccc2OC)CC1 ZINC000020109509 555645582 /nfs/dbraw/zinc/64/55/82/555645582.db2.gz PGNFEDJIEWHFLH-UKILVPOCSA-N 1 0 497.705 4.383 50 0 JIAARO COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@H]3c1ccc(OC)c(CN2C(=O)c3ccccc3C2=O)c1 ZINC000020111720 555648537 /nfs/dbraw/zinc/64/85/37/555648537.db2.gz HIEJBDNTOYPDSS-VWLOTQADSA-N 1 0 467.525 4.216 50 0 biogenic JIAARO CC[NH+]1CCN(c2cc(C)c3cc(NC(=O)CCC(=O)Nc4ccc(C)c(F)c4)ccc3n2)CC1 ZINC000020136338 555660734 /nfs/dbraw/zinc/66/07/34/555660734.db2.gz JCTBNTPLHCBJEQ-UHFFFAOYSA-N 1 0 477.584 4.490 50 0 JIAARO CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NC4C[C@H]5CC[C@@H](C4)[N@H+]5C)cc3n2)s1 ZINC000013959818 555662629 /nfs/dbraw/zinc/66/26/29/555662629.db2.gz RASUMYLYZWJACP-AGUYFDCRSA-N 1 0 463.529 4.394 50 0 JIAARO Cc1cc(N2CC[NH+](C)CC2)nc2ccc(NC(=S)N3CCN(c4cccc(Cl)c4)CC3)cc12 ZINC000020153700 555673057 /nfs/dbraw/zinc/67/30/57/555673057.db2.gz IOHBDARTKISNEN-UHFFFAOYSA-N 1 0 495.096 4.467 50 0 JIAARO O=C(CN1C(=O)/C(=C\c2ccc(C(F)(F)F)cc2)Sc2ccccc21)NCC[NH+]1CCCC1 ZINC000020181542 555688931 /nfs/dbraw/zinc/68/89/31/555688931.db2.gz FCRXDBSLXIRHHL-RCCKNPSSSA-N 1 0 475.536 4.397 50 0 JIAARO Cc1cc(Br)ccc1NC(=O)CNC(=O)C[NH2+][C@H](C)c1ccc2c(c1)CCCC2 ZINC000014125602 555696429 /nfs/dbraw/zinc/69/64/29/555696429.db2.gz XSNCXOPXDQVIGR-MRXNPFEDSA-N 1 0 458.400 4.042 50 0 JIAARO CCOC(=O)C1C(C[N@@H+]2CC[C@@H](c3ccc(C)cc3)C2)=NC(=O)N[C@@H]1c1ccc(OC(C)C)cc1 ZINC000020214629 555710281 /nfs/dbraw/zinc/71/02/81/555710281.db2.gz CRDPUDAOORRLLK-ATIYNZHBSA-N 1 0 477.605 4.443 50 0 JIAARO CCCC[NH+](CCCC)CCCNC(=O)CS(=O)(=O)Cc1nc(-c2ccc(C)cc2)oc1C ZINC000020241874 555737678 /nfs/dbraw/zinc/73/76/78/555737678.db2.gz AKHSYRLCIIVJOM-UHFFFAOYSA-N 1 0 477.671 4.282 50 0 JIAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1[S@@]2=O ZINC000020242796 555739584 /nfs/dbraw/zinc/73/95/84/555739584.db2.gz ZXZHKBALOLLGBT-VXJJZJMSSA-N 1 0 487.625 4.228 50 0 JIAARO CCn1c2ccccc2c2sc(C(=O)NCCCN3CC[NH+](Cc4ccccc4)CC3)cc2c1=O ZINC000020286336 555754714 /nfs/dbraw/zinc/75/47/14/555754714.db2.gz YJFINPJUBOFMCD-UHFFFAOYSA-N 1 0 488.657 4.174 50 0 JIAARO Cc1cccc(N2CC[N@H+]([C@@H]3CCCC[C@@H]3NS(=O)(=O)c3ccc(Cl)cc3)C[C@H]2C)c1 ZINC000020441738 555791190 /nfs/dbraw/zinc/79/11/90/555791190.db2.gz FIUCLLFZQMWXMP-VEXUSMLFSA-N 1 0 462.059 4.449 50 0 JIAARO Cc1ccc2c(c1)[C@@H]1C[N@@H+](C)CC[C@@H]1N2C(=O)c1cccc(S(=O)(=O)N2C[C@H](C)C[C@H](C)C2)c1 ZINC000011752859 555808860 /nfs/dbraw/zinc/80/88/60/555808860.db2.gz LYXSFLCWFCQCPE-XDNNPWBZSA-N 1 0 481.662 4.110 50 0 JIAARO O=C(CSc1nc2ccsc2c(=O)n1CCC[NH+]1CCCCC1)NCCCc1ccccc1 ZINC000020562043 555813258 /nfs/dbraw/zinc/81/32/58/555813258.db2.gz LCJLQMNSZFVCKX-UHFFFAOYSA-N 1 0 484.691 4.175 50 0 JIAARO O=C(NC[C@H]1CCC2(CC[NH+](Cc3ccncc3)CC2)O1)c1csc(-c2cccs2)n1 ZINC000011782693 555813410 /nfs/dbraw/zinc/81/34/10/555813410.db2.gz LMWDJDQHQREYEL-GOSISDBHSA-N 1 0 454.621 4.210 50 0 JIAARO CCn1nc(C)c(C[NH+]2CCC3(CC2)c2ccccc2[C@@H](NC(=O)c2ccco2)[C@@H]3OC)c1C ZINC000011783035 555814001 /nfs/dbraw/zinc/81/40/01/555814001.db2.gz PMCNUJOUJMICEQ-RPBOFIJWSA-N 1 0 462.594 4.146 50 0 JIAARO CN(c1ccccc1)c1ccc(C[NH+]2CCC3(CC[C@H](CNC(=O)c4ccnn4C)O3)CC2)cc1 ZINC000011785463 555817605 /nfs/dbraw/zinc/81/76/05/555817605.db2.gz PEUISFGTNCEVTE-RUZDIDTESA-N 1 0 473.621 4.132 50 0 JIAARO CC[NH+](CC)CCCNC(=O)[C@H]1CCCN(c2nnc(C)c3c(C)n(-c4ccc(Cl)cc4)nc32)C1 ZINC000020564601 555818298 /nfs/dbraw/zinc/81/82/98/555818298.db2.gz ZMVMKVLOYDKCTI-FQEVSTJZSA-N 1 0 498.075 4.150 50 0 JIAARO O=C(NCc1cccnc1)c1ccc(N2CCC([NH2+]CCCn3ncc4ccccc43)CC2)cc1 ZINC000011788848 555823351 /nfs/dbraw/zinc/82/33/51/555823351.db2.gz ZAKMRRZTAKDHGT-UHFFFAOYSA-N 1 0 468.605 4.010 50 0 JIAARO COCCN1C(=O)N(Cc2cccc3ccccc32)C(=O)C12CC[NH+](Cc1cccc(OC)c1)CC2 ZINC000014535922 555825062 /nfs/dbraw/zinc/82/50/62/555825062.db2.gz LNVSWMFPDPLYIH-UHFFFAOYSA-N 1 0 487.600 4.294 50 0 JIAARO COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CC[NH+](Cc1c[nH]c3ccccc13)CC2 ZINC000014536462 555825673 /nfs/dbraw/zinc/82/56/73/555825673.db2.gz OAUJOEOJROSVNY-UHFFFAOYSA-N 1 0 460.578 4.003 50 0 JIAARO CC[NH+]1CCN(Cc2ccc(NC(=O)Nc3cn(CC(C)C)c(=O)c4ccccc34)cc2)CC1 ZINC000020575109 555830183 /nfs/dbraw/zinc/83/01/83/555830183.db2.gz WUBFUSGBDIMZTF-UHFFFAOYSA-N 1 0 461.610 4.439 50 0 JIAARO c1csc(CC[NH2+]Cc2cccn2-c2nnc(N3CCN(Cc4ccccc4)CC3)s2)c1 ZINC000020576352 555831073 /nfs/dbraw/zinc/83/10/73/555831073.db2.gz IUSWEKPKRNOPSG-UHFFFAOYSA-N 1 0 464.664 4.045 50 0 JIAARO COc1ccccc1CCn1cnc2sc3c(c2c1=O)CC[C@@H]([NH2+]Cc1ccc(F)cc1)C3 ZINC000020598234 555840175 /nfs/dbraw/zinc/84/01/75/555840175.db2.gz OPDVVZSEDFOXDA-HXUWFJFHSA-N 1 0 463.578 4.496 50 0 JIAARO COc1ccccc1C[NH+]1CCC2(CC[C@H](CNC(=O)CCc3c[nH]c4ccccc34)O2)CC1 ZINC000014990032 555842255 /nfs/dbraw/zinc/84/22/55/555842255.db2.gz MTUCKGGHEIBOLW-HSZRJFAPSA-N 1 0 461.606 4.439 50 0 JIAARO CCN(CC)C(=O)[C@H]1CCC[N@H+](Cc2ccc3c(c2)CN(Cc2ccc(OC)cc2OC)CCO3)C1 ZINC000011871598 555847086 /nfs/dbraw/zinc/84/70/86/555847086.db2.gz KUQAZDQPWWWSGM-DEOSSOPVSA-N 1 0 495.664 4.179 50 0 JIAARO Cc1cc(C)cc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CC[N@@H+](Cc2ccc4c(c2)CCO4)CC3)c1 ZINC000015008666 555853037 /nfs/dbraw/zinc/85/30/37/555853037.db2.gz IAXXHIIFXCHZGW-VWLOTQADSA-N 1 0 487.648 4.405 50 0 JIAARO COc1ccc(C[NH+]2CCC3(CC2)c2ccccc2[C@@H](NC(=O)c2ccco2)[C@@H]3OC)c(F)c1 ZINC000011963164 555870334 /nfs/dbraw/zinc/87/03/34/555870334.db2.gz LERHDZKETOQFDG-RPBOFIJWSA-N 1 0 464.537 4.461 50 0 JIAARO CC[C@]1(C2CC[NH+](Cc3cc(C)ccc3C)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000011978858 555876267 /nfs/dbraw/zinc/87/62/67/555876267.db2.gz AGWXCGRKVVCHAO-HHHXNRCGSA-N 1 0 463.578 4.145 50 0 JIAARO CC(=O)N[C@H](CC(C)C)c1nnc2n1CC[N@@H+](Cc1cccc(OCc3ccccc3)c1)CC2 ZINC000012037310 555890384 /nfs/dbraw/zinc/89/03/84/555890384.db2.gz VGNLUJPSNNWQMO-RUZDIDTESA-N 1 0 461.610 4.139 50 0 JIAARO C[NH+]1CCN(c2ccc(C(F)(F)F)cc2NC(=O)c2ccccc2I)CC1 ZINC000015641970 555921649 /nfs/dbraw/zinc/92/16/49/555921649.db2.gz NMKGTYVHMNZWDM-UHFFFAOYSA-N 1 0 489.279 4.314 50 0 JIAARO Cc1cc2c(cc3n2C[C@@](C)(C(=O)NC2CCCCC2)N(CCC[NH+]2CCCCCC2)C3=O)o1 ZINC000015675404 555933643 /nfs/dbraw/zinc/93/36/43/555933643.db2.gz PZCVKSPVGIJGGX-MHZLTWQESA-N 1 0 468.642 4.472 50 0 JIAARO C[C@@]1(C(=O)NC2CCCCC2)Cn2c(-c3ccco3)ccc2C(=O)N1CC[NH+]1CCCCCC1 ZINC000015678178 555942726 /nfs/dbraw/zinc/94/27/26/555942726.db2.gz RAGQIGWMPQXUQW-MHZLTWQESA-N 1 0 466.626 4.288 50 0 JIAARO O=C(CN1c2ccccc2Oc2ncccc2C1=O)NCCC[NH+]1CCC(Cc2ccccc2)CC1 ZINC000015679947 555946859 /nfs/dbraw/zinc/94/68/59/555946859.db2.gz AONBQOBGUFJXGE-UHFFFAOYSA-N 1 0 484.600 4.295 50 0 JIAARO Cc1nn(-c2ccc(F)cc2)c(-n2cccc2)c1C(=O)NCCCN1CCC([NH+]2CCCCC2)CC1 ZINC000015681634 555951205 /nfs/dbraw/zinc/95/12/05/555951205.db2.gz RKRRPUHMWQCOJV-UHFFFAOYSA-N 1 0 492.643 4.181 50 0 JIAARO Cc1nc(-c2ccccc2Cl)nc2sc(C(=O)N3CCOCC3)c(OCC[NH+]3CCCC3)c21 ZINC000012321905 555952041 /nfs/dbraw/zinc/95/20/41/555952041.db2.gz ODUDUPHHLSMGTI-UHFFFAOYSA-N 1 0 487.025 4.267 50 0 JIAARO CC[NH+]1CCN(CCOc2ccc3c(c2)occ(-c2ccc(Br)cc2)c3=O)CC1 ZINC000022933208 555985595 /nfs/dbraw/zinc/98/55/95/555985595.db2.gz PZDIMUSNBRBSFW-UHFFFAOYSA-N 1 0 457.368 4.239 50 0 JIAARO O=C(NCC1CC[NH+](Cc2ccccc2F)CC1)[C@H]1CCCN(c2nc3cccnc3s2)C1 ZINC000015770538 555988930 /nfs/dbraw/zinc/98/89/30/555988930.db2.gz CRMWRIJOJIXPCT-FQEVSTJZSA-N 1 0 467.614 4.075 50 0 JIAARO O=C(NCC1CC[NH+](Cc2ccccc2F)CC1)[C@@H]1CCCN(c2nc3cccnc3s2)C1 ZINC000015770535 555989014 /nfs/dbraw/zinc/98/90/14/555989014.db2.gz CRMWRIJOJIXPCT-HXUWFJFHSA-N 1 0 467.614 4.075 50 0 JIAARO Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC[C@H](c3ccco3)[NH+]3CCCCC3)c2)cc1F ZINC000012520978 555991893 /nfs/dbraw/zinc/99/18/93/555991893.db2.gz XBHAMRJXWBLMSP-HSZRJFAPSA-N 1 0 485.581 4.485 50 0 JIAARO Cc1cc(S(=O)(=O)Nc2ccc(C(=O)NC[C@@H](c3ccco3)[NH+]3CCCCC3)cc2)ccc1F ZINC000012521195 555992609 /nfs/dbraw/zinc/99/26/09/555992609.db2.gz KOLUOIIZAYQYHK-QHCPKHFHSA-N 1 0 485.581 4.485 50 0 JIAARO Cc1oc(-c2ccc(C(=O)NCc3ccc(OC(C)C)cc3)cc2)nc1C[NH+]1CCC(C(N)=O)CC1 ZINC000015774911 555993023 /nfs/dbraw/zinc/99/30/23/555993023.db2.gz MQPVEYLBDHZHAG-UHFFFAOYSA-N 1 0 490.604 4.065 50 0 JIAARO Cc1cc(N2CC[NH+](C)CC2)ccc1NC(=O)C[C@H](NC(=O)c1ccccc1)c1ccccc1 ZINC000012543378 556019460 /nfs/dbraw/zinc/01/94/60/556019460.db2.gz XZENOYRWVZFWTH-SANMLTNESA-N 1 0 456.590 4.247 50 0 JIAARO COc1cccc([C@H](CNC(=O)[C@H](NC(=O)c2ccc(Cl)cc2Cl)C(C)C)[NH+](C)C)c1 ZINC000023236787 556033042 /nfs/dbraw/zinc/03/30/42/556033042.db2.gz BWEZXIWVBXTWAD-LEWJYISDSA-N 1 0 466.409 4.176 50 0 JIAARO C[NH+](C)[C@@H](CNC(=O)CSc1nc(-c2ccc(Br)cc2)c[nH]1)c1ccccc1 ZINC000012556795 556043587 /nfs/dbraw/zinc/04/35/87/556043587.db2.gz YFAYVKCDKDKWPG-IBGZPJMESA-N 1 0 459.413 4.350 50 0 JIAARO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)c1 ZINC000015879999 556051775 /nfs/dbraw/zinc/05/17/75/556051775.db2.gz JFTNUTDSDSXUGC-UHFFFAOYSA-N 1 0 453.926 4.391 50 0 JIAARO COc1ccc(-c2nn(-c3ccccc3)cc2C[NH2+][C@H](C)c2ccc(S(N)(=O)=O)cc2)cc1 ZINC000012568529 556069347 /nfs/dbraw/zinc/06/93/47/556069347.db2.gz LVDJGOAVJODPCC-GOSISDBHSA-N 1 0 462.575 4.046 50 0 JIAARO COc1ccc([C@H](CNC(=O)[C@H](CCSC)NC(=O)c2ccccc2Cl)[NH+]2CCCC2)cc1 ZINC000023485802 556075382 /nfs/dbraw/zinc/07/53/82/556075382.db2.gz RTGSJXCUAHLLBR-GOTSBHOMSA-N 1 0 490.069 4.153 50 0 JIAARO COc1ccccc1[C@@H](CNC(=O)c1ccc(OCc2cn3ccccc3n2)cc1)[NH+]1CCCC1 ZINC000023538510 556077144 /nfs/dbraw/zinc/07/71/44/556077144.db2.gz BAVVOZMCIOWDLP-RUZDIDTESA-N 1 0 470.573 4.489 50 0 JIAARO CCN1c2cc(C(=O)NCC[NH+](CC(C)C)CC(C)C)ccc2[S@@](=O)c2ccccc2C1=O ZINC000015944145 556080157 /nfs/dbraw/zinc/08/01/57/556080157.db2.gz KVLFANHMDULWTB-MGBGTMOVSA-N 1 0 469.651 4.177 50 0 JIAARO CC[N@@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)c(OC)c(OC)c2)N3)C1 ZINC000015947252 556084734 /nfs/dbraw/zinc/08/47/34/556084734.db2.gz ZIYVCIJBLAQOCV-QGZVFWFLSA-N 1 0 452.374 4.335 50 0 JIAARO CCc1ccc([C@H](CNC(=O)Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)[NH+](C)C)cc1 ZINC000012737731 556106467 /nfs/dbraw/zinc/10/64/67/556106467.db2.gz MXFXADCTADIGRP-QFIPXVFZSA-N 1 0 478.593 4.246 50 0 JIAARO CC(C)[C@H]([NH2+]CC(=O)Nc1ccccc1C(=O)NC1CCCC1)c1ccc2c(c1)OCCO2 ZINC000012895744 556125254 /nfs/dbraw/zinc/12/52/54/556125254.db2.gz XPOAQHUHPKZUKD-VWLOTQADSA-N 1 0 451.567 4.056 50 0 JIAARO O=C(C[NH+]1CCC(C(=O)Nc2ccccc2O)CC1)N1CCC[C@@H](c2nc3ccccc3s2)C1 ZINC000012918961 556137909 /nfs/dbraw/zinc/13/79/09/556137909.db2.gz AAYKRWSQWKTMNX-LJQANCHMSA-N 1 0 478.618 4.059 50 0 JIAARO O=C(CCc1csc(NC(=O)NC2CCCCC2)n1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000016978889 556194755 /nfs/dbraw/zinc/19/47/55/556194755.db2.gz ZIGDAMXGCHKNOS-UHFFFAOYSA-N 1 0 469.655 4.311 50 0 JIAARO Cc1cc(O)c([C@H](c2ccccc2)[NH+]2CCN(c3ccc(F)cc3)CC2)c(=O)n1Cc1cccnc1 ZINC000016993837 556197970 /nfs/dbraw/zinc/19/79/70/556197970.db2.gz CWEGVAYSMZEGOE-NDEPHWFRSA-N 1 0 484.575 4.356 50 0 JIAARO COc1ccc(-c2noc(CCC(=O)NC[C@@H](c3ccccc3Cl)[NH+]3CCCC3)n2)cc1 ZINC000025377640 556210786 /nfs/dbraw/zinc/21/07/86/556210786.db2.gz SITHRQWJWKYODD-NRFANRHFSA-N 1 0 454.958 4.285 50 0 JIAARO CC[NH+]1CCN(c2ccc(Cl)cc2NC(=O)CCn2c(=O)oc3cc(Cl)ccc32)CC1 ZINC000019204415 556333889 /nfs/dbraw/zinc/33/38/89/556333889.db2.gz AQQDNKZXAOLAPI-UHFFFAOYSA-N 1 0 463.365 4.072 50 0 JIAARO C[NH+]1CCC2(CC1)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)c3ccc(Cl)cc3)C1)c1ccccc1O2 ZINC000032678755 556469930 /nfs/dbraw/zinc/46/99/30/556469930.db2.gz FCTZOKMACCURIP-OFNKIYASSA-N 1 0 482.024 4.297 50 0 JIAARO COc1cc(OC)c(C2=CC[N@H+](C[C@@H](O)CO[C@@H]3CCCc4ccccc43)CC2)c(OC)c1 ZINC000032860414 556514635 /nfs/dbraw/zinc/51/46/35/556514635.db2.gz VXTSVLCIBCNHMM-ZJSXRUAMSA-N 1 0 453.579 4.257 50 0 JIAARO COCCn1c(C)cc(=O)c(C(=O)N2CC[NH+](C3C4CC5CC(C4)CC3C5)CC2)c1CC1CCCC1 ZINC000055153822 569591025 /nfs/dbraw/zinc/59/10/25/569591025.db2.gz KKXXVLCGXBJEQL-UHFFFAOYSA-N 1 0 495.708 4.118 50 0 JIAARO COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](CC(C)C)[NH2+][C@]23C(=O)Nc2c3cc(C)cc2Cl)c1 ZINC000057142629 569594524 /nfs/dbraw/zinc/59/45/24/569594524.db2.gz NQBXAZUVKPFFEI-ZCWUUALQSA-N 1 0 471.985 4.476 50 0 JIAARO COC(=O)c1ccc(N2CC[NH+](Cc3ccccc3)CC2)c(NC(=O)c2c(OC)cccc2OC)c1 ZINC000057222806 569594754 /nfs/dbraw/zinc/59/47/54/569594754.db2.gz JFGNCLBNYVXGLG-UHFFFAOYSA-N 1 0 489.572 4.065 50 0 JIAARO COc1ccc(C(=O)Nc2ccc3c(c2)nc(CC[NH+]2CCN(c4ccccc4)CC2)n3C)cc1 ZINC000057264311 569595026 /nfs/dbraw/zinc/59/50/26/569595026.db2.gz HUTLRIDAOAGBIH-UHFFFAOYSA-N 1 0 469.589 4.199 50 0 JIAARO Cn1c(CC[NH+]2CCN(c3ccccc3)CC2)nc2cc(NC(=O)c3ccc(F)cc3)ccc21 ZINC000057264332 569595129 /nfs/dbraw/zinc/59/51/29/569595129.db2.gz GBMYOGGQSZKEIR-UHFFFAOYSA-N 1 0 457.553 4.329 50 0 JIAARO CCOc1ccc(C(=O)NCCC[N@H+](C)CCCN(C)Cc2ccccc2)cc1Br ZINC000057270640 569595142 /nfs/dbraw/zinc/59/51/42/569595142.db2.gz RQAJEDKYVHJCLC-UHFFFAOYSA-N 1 0 476.459 4.422 50 0 JIAARO C[C@H]([NH2+][C@@H](C)c1ccccc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl ZINC000057315222 569597021 /nfs/dbraw/zinc/59/70/21/569597021.db2.gz JYLIYMKGLDOENW-IRXDYDNUSA-N 1 0 450.004 4.192 50 0 JIAARO COc1ccc(Cl)cc1C(=O)N1CCC[C@H]1C(=O)NC[C@@H](c1ccc(C)cc1)[NH+]1CCCC1 ZINC000058147952 569602124 /nfs/dbraw/zinc/60/21/24/569602124.db2.gz MBHMZDTWMGQOHC-GOTSBHOMSA-N 1 0 470.013 4.215 50 0 JIAARO O=C(CC1CCN(C(=O)c2ccccc2Cl)CC1)NCCCN1CC[NH+](C2CCCCC2)CC1 ZINC000032974457 569605447 /nfs/dbraw/zinc/60/54/47/569605447.db2.gz YNYOQELYZQPIDP-UHFFFAOYSA-N 1 0 489.104 4.039 50 0 JIAARO O=C(NCCCN1CC[NH+](C2CCCCC2)CC1)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1)O2 ZINC000032984094 569607330 /nfs/dbraw/zinc/60/73/30/569607330.db2.gz MPCPWWVPVGWUTO-OOAXWGSJSA-N 1 0 488.632 4.129 50 0 JIAARO Cc1ccc(C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(c4ccccc4NC3=O)[C@]23c2ccccc2NC3=O)cc1 ZINC000061999436 569609987 /nfs/dbraw/zinc/60/99/87/569609987.db2.gz RWNBUDDSJWRTSN-OMICENBGSA-N 1 0 463.537 4.010 50 0 biogenic JIAARO Cc1cc2c(c(C)c1)NC(=O)[C@]21[N@@H+]2CCC[C@@H]2[C@@H](C(=O)c2cccs2)[C@]12C(=O)Nc1ccccc12 ZINC000061999500 569610028 /nfs/dbraw/zinc/61/00/28/569610028.db2.gz XBCMMKRMULIZBL-KGEIDKFYSA-N 1 0 483.593 4.380 50 0 biogenic JIAARO COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(C[NH2+]C3(c4ccc(F)cc4)CCC3)C2=O)cc1 ZINC000062591942 569612517 /nfs/dbraw/zinc/61/25/17/569612517.db2.gz QSJAOWFNWORHSC-UHFFFAOYSA-N 1 0 489.547 4.265 50 0 JIAARO CC(C)Cc1nnc(C(=O)Nc2cccc(C(=O)N3CC[NH+](C4CCCCC4)CC3)c2)s1 ZINC000033022847 569619409 /nfs/dbraw/zinc/61/94/09/569619409.db2.gz KSRSCWIJJQTWBK-UHFFFAOYSA-N 1 0 455.628 4.079 50 0 JIAARO CCc1cc2c(cc3n2C[C@@](C)(C(=O)NC2CCC(C)CC2)N(CC[NH+]2CCCC2)C3=O)s1 ZINC000033331739 569624239 /nfs/dbraw/zinc/62/42/39/569624239.db2.gz QJUPHSXZHLEFFV-CPHAMLGRSA-N 1 0 470.683 4.270 50 0 JIAARO Cc1cccc(-c2nc3sc(N(C)CC(=O)NCCC[NH+]4CCCCC4)nn3c2NC(C)(C)C)c1 ZINC000064703697 569624553 /nfs/dbraw/zinc/62/45/53/569624553.db2.gz RKTXBCRDDAURJK-UHFFFAOYSA-N 1 0 497.713 4.405 50 0 JIAARO CC[C@H](Oc1ccc2c(c1)[C@@H](c1ccc(C)cc1)N(C(=O)C1CCCC1)CC2)C(=O)NCC[NH+](C)C ZINC000034686398 569645301 /nfs/dbraw/zinc/64/53/01/569645301.db2.gz GDEPGEHMZOFVDU-WUFINQPMSA-N 1 0 491.676 4.495 50 0 JIAARO Cc1ccc(-c2cnc(N3CCC[C@@H](C(=O)NCCC[N@@H+](C)Cc4ccccc4)C3)nc2)cc1 ZINC000065023331 569649855 /nfs/dbraw/zinc/64/98/55/569649855.db2.gz JEFUSYKHSNGQEE-RUZDIDTESA-N 1 0 457.622 4.307 50 0 JIAARO Cc1ccccc1[C@H]1c2ccsc2CC[N@H+]1CCC(=O)N1CCN(C(=O)C(C)C)[C@H](C)C1 ZINC000034830261 569663803 /nfs/dbraw/zinc/66/38/03/569663803.db2.gz BBOJLIACUXBVRX-NLFFAJNJSA-N 1 0 453.652 4.109 50 0 JIAARO CCCC(=O)N1CCCN(C(=O)[C@H](C)[N@@H+]2CCc3sccc3[C@@H]2c2ccccc2C)CC1 ZINC000034830373 569663830 /nfs/dbraw/zinc/66/38/30/569663830.db2.gz LSWKODPASKEENZ-CPJSRVTESA-N 1 0 453.652 4.254 50 0 JIAARO CC[NH+]1CCN(c2c(CN(CCOC)C(=O)C3CCCCC3)c(C)nn2-c2cccc(F)c2)CC1 ZINC000034831835 569664341 /nfs/dbraw/zinc/66/43/41/569664341.db2.gz NDOSZOVERUFDND-UHFFFAOYSA-N 1 0 485.648 4.017 50 0 JIAARO COCCCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CC[NH+](C)CC1)C(=O)C1CCCCC1 ZINC000034834531 569664818 /nfs/dbraw/zinc/66/48/18/569664818.db2.gz SFHUWYQVGCYKEG-UHFFFAOYSA-N 1 0 485.648 4.017 50 0 JIAARO CCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CC[NH+](CC)CC1)Cc1cccc(OC)c1 ZINC000034836531 569665656 /nfs/dbraw/zinc/66/56/56/569665656.db2.gz UVXLKQHQILKFQR-UHFFFAOYSA-N 1 0 465.617 4.492 50 0 JIAARO Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2ccccc2)[C@@]2(c3ccccc3NC2=O)[C@@H]2CCC[N@@H+]21 ZINC000035365947 569682729 /nfs/dbraw/zinc/68/27/29/569682729.db2.gz JOPUQPAPCXEEHS-OMUKXZKBSA-N 1 0 463.537 4.010 50 0 biogenic JIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)C1CCN(c2ccc(-c3ccc(F)cc3)nn2)CC1 ZINC000035398453 569688814 /nfs/dbraw/zinc/68/88/14/569688814.db2.gz BRGYBQFRJBPAAZ-UHFFFAOYSA-N 1 0 473.596 4.280 50 0 JIAARO Cc1ccc(-n2cc(C3=CCN(CC(=O)N4CC[NH+](C5CCCCC5)CC4)CC3)cn2)cc1C ZINC000035403608 569691343 /nfs/dbraw/zinc/69/13/43/569691343.db2.gz OGUILSKVQPDJMD-UHFFFAOYSA-N 1 0 461.654 4.055 50 0 JIAARO Cc1ccc(-c2ccc(NCCC[NH+]3CCC(C)CC3)nn2)cc1S(=O)(=O)N1CCCCC1 ZINC000035454847 569697538 /nfs/dbraw/zinc/69/75/38/569697538.db2.gz QNKUSPPYMRBSEQ-UHFFFAOYSA-N 1 0 471.671 4.161 50 0 JIAARO Cc1nc(-c2ccc(F)cc2)sc1C(=O)N1CCC([C@@H](C)C(=O)NCC[NH+]2CCCCC2)CC1 ZINC000035454767 569697578 /nfs/dbraw/zinc/69/75/78/569697578.db2.gz YHZFYTRTWIAJIX-GOSISDBHSA-N 1 0 486.657 4.348 50 0 JIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)[C@@H]1CCCN(c2ncc(-c3cccc(F)c3)cn2)C1 ZINC000035455157 569697714 /nfs/dbraw/zinc/69/77/14/569697714.db2.gz NTSGJZJQNPRWHT-HSZRJFAPSA-N 1 0 473.596 4.280 50 0 JIAARO Cc1c2ccc(OCC(=O)NC[C@@H]3CCC[N@@H+]4CCCC[C@H]34)cc2oc(=O)c1Cc1ccccc1 ZINC000079189620 569707059 /nfs/dbraw/zinc/70/70/59/569707059.db2.gz LQNKNPIPMYHOEL-BKMJKUGQSA-N 1 0 474.601 4.452 50 0 biogenic JIAARO O=C(CSc1ccc2ccccc2c1)N1CCC[C@H](C[NH+]2CCN(c3ccccn3)CC2)C1 ZINC000084606047 569709350 /nfs/dbraw/zinc/70/93/50/569709350.db2.gz BTOSESRJUKMIQZ-JOCHJYFZSA-N 1 0 460.647 4.388 50 0 JIAARO Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000035851912 569716750 /nfs/dbraw/zinc/71/67/50/569716750.db2.gz UUOSSWBURFOJPQ-FVJVTNMWSA-N 1 0 470.356 4.041 50 0 JIAARO CCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@H]12 ZINC000035871397 569718604 /nfs/dbraw/zinc/71/86/04/569718604.db2.gz XOVIIFHZYVUAEM-PZJWPPBQSA-N 1 0 451.920 4.358 50 0 JIAARO CCC(CC)C(=O)N(CC[NH+](C)C)Cc1cc(NC(=O)c2cccc(F)c2)ccc1N(C)C ZINC000035947407 569734526 /nfs/dbraw/zinc/73/45/26/569734526.db2.gz NDVPPRRYHBBSBJ-UHFFFAOYSA-N 1 0 456.606 4.470 50 0 JIAARO COCC[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)C[C@H](O)COCC(C)C ZINC000036301507 569759023 /nfs/dbraw/zinc/75/90/23/569759023.db2.gz TUECKKRTUKOFLM-QHCPKHFHSA-N 1 0 467.610 4.361 50 0 JIAARO COCC[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)C[C@H](O)COC(C)C ZINC000036301486 569759050 /nfs/dbraw/zinc/75/90/50/569759050.db2.gz FWOQXIRKZHFLRL-QFIPXVFZSA-N 1 0 453.583 4.114 50 0 JIAARO CCCC(=O)OC[C@@H](O)C[N@H+](CCCOC)Cc1c(-c2ccccc2)noc1N1CCCC[C@@H]1C ZINC000036313079 569760572 /nfs/dbraw/zinc/76/05/72/569760572.db2.gz CEUSGVDIUWEPMM-GMAHTHKFSA-N 1 0 487.641 4.263 50 0 JIAARO COCCC[N@@H+](Cc1c(-c2ccccc2)noc1N1CCCCC1)C[C@H](O)COCc1ccco1 ZINC000036313018 569760576 /nfs/dbraw/zinc/76/05/76/569760576.db2.gz PFFVENASIJFOTF-QHCPKHFHSA-N 1 0 483.609 4.341 50 0 JIAARO CCC[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)C[C@@H](O)CN1CCOCC1 ZINC000036316315 569762572 /nfs/dbraw/zinc/76/25/72/569762572.db2.gz DVHBOCKQGFDNKA-DEOSSOPVSA-N 1 0 478.637 4.132 50 0 JIAARO Cc1nc(C)c(Cc2ccc(Cl)cc2)c(N2CC[NH+](C[C@@H](O)Cc3ccccc3)CC2)n1 ZINC000036340265 569763800 /nfs/dbraw/zinc/76/38/00/569763800.db2.gz IVBOQRBICWLGAB-DEOSSOPVSA-N 1 0 451.014 4.063 50 0 JIAARO CCc1nc(C)nc(N2CC[NH+](C[C@H](O)Cc3ccccc3)CC2)c1Cc1c(F)cccc1Cl ZINC000036340856 569763993 /nfs/dbraw/zinc/76/39/93/569763993.db2.gz GSHKNAWEKWXRGS-OAQYLSRUSA-N 1 0 483.031 4.456 50 0 JIAARO CCC[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C[C@@H](O)CN1CCOCC1 ZINC000036346397 569769665 /nfs/dbraw/zinc/76/96/65/569769665.db2.gz KNWAEAHSAYPZQA-DEOSSOPVSA-N 1 0 482.600 4.017 50 0 JIAARO CC1(C)CC(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)CC(C)(C)[NH2+]1 ZINC000036395657 569774896 /nfs/dbraw/zinc/77/48/96/569774896.db2.gz WUEFPFIQHIFLCZ-UHFFFAOYSA-N 1 0 476.042 4.130 50 0 JIAARO COc1ccccc1[C@H](CNC(=O)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)[NH+]1CCCC1 ZINC000036755328 569780715 /nfs/dbraw/zinc/78/07/15/569780715.db2.gz KEMPQGDIJDOCST-MPVNVQJUSA-N 1 0 479.665 4.156 50 0 JIAARO Nc1c2c(nn1Cc1ccccc1)nc(NCC[NH+]1CCCC1)nc2-c1ccc(F)c(Cl)c1 ZINC000037377529 569784515 /nfs/dbraw/zinc/78/45/15/569784515.db2.gz NZVPRMNOYGGGSZ-UHFFFAOYSA-N 1 0 465.964 4.424 50 0 JIAARO COc1ccc(CN(C(=O)c2ccco2)c2ccc(CC(=O)NCC[NH+]3CCCCC3)cc2)cc1 ZINC000037587569 569796763 /nfs/dbraw/zinc/79/67/63/569796763.db2.gz KAFLNZHELGBDAD-UHFFFAOYSA-N 1 0 475.589 4.280 50 0 JIAARO CCCc1nc2c(c(=O)n1CC(=O)Nc1cccc(Cl)c1)CCN(Cc1ccccc1)C2 ZINC000101878961 569806980 /nfs/dbraw/zinc/80/69/80/569806980.db2.gz NXRPJRMXULFYSA-UHFFFAOYSA-N 1 0 450.970 4.046 50 0 JIAARO CC[NH+]1CCN(c2ccc(NC(=O)c3nccnc3-c3nc4ccccc4s3)cc2C)CC1 ZINC000039534673 569810158 /nfs/dbraw/zinc/81/01/58/569810158.db2.gz ZKMUBYOXXHOQJE-UHFFFAOYSA-N 1 0 458.591 4.456 50 0 JIAARO CCn1nnc2cc(C(=O)Nc3ccc(CN4CC[NH+](Cc5ccccc5)CC4)cc3)ccc21 ZINC000040088405 569815926 /nfs/dbraw/zinc/81/59/26/569815926.db2.gz BKBHRIQJZDQFKR-UHFFFAOYSA-N 1 0 454.578 4.021 50 0 JIAARO CCC1=C(C(=O)OC)[C@H](c2cccc(C)c2)N2C(CC(=O)NCC[C@@H]3CCC[N@@H+]3C)=CSC2=N1 ZINC000102940543 569829450 /nfs/dbraw/zinc/82/94/50/569829450.db2.gz GWKZRRORVZDWMP-CYFREDJKSA-N 1 0 482.650 4.124 50 0 JIAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C[C@H](O)COCC(C)C ZINC000105002852 569849181 /nfs/dbraw/zinc/84/91/81/569849181.db2.gz XWEAHPLEMPWKGF-WIOPSUGQSA-N 1 0 488.694 4.307 50 0 JIAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1)C[C@H](O)COC(C)C ZINC000105003227 569849184 /nfs/dbraw/zinc/84/91/84/569849184.db2.gz KQUFLCPGNJAUER-NZQKXSOJSA-N 1 0 495.085 4.404 50 0 JIAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)C[C@H](O)COC ZINC000105003724 569849449 /nfs/dbraw/zinc/84/94/49/569849449.db2.gz RKMWNKUKYOJVFN-XUZZJYLKSA-N 1 0 474.667 4.096 50 0 JIAARO Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]2[C@@H]2CCC[N@@H+]21 ZINC000107175750 569856335 /nfs/dbraw/zinc/85/63/35/569856335.db2.gz ZKZUDSGOXJNPSH-LYXWCMDISA-N 1 0 470.356 4.041 50 0 JIAARO CC(C)CNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](CCOc3ccccc3)C[C@@H]12 ZINC000169677257 569868535 /nfs/dbraw/zinc/86/85/35/569868535.db2.gz TWAAQJYFTSRTQK-UPVQGACJSA-N 1 0 475.555 4.220 50 0 JIAARO O=C(NC[C@@H]1CCCO1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@@H]12 ZINC000169679600 569869870 /nfs/dbraw/zinc/86/98/70/569869870.db2.gz JAHKQZFOCBYNFL-ZDXQCDESSA-N 1 0 491.529 4.003 50 0 JIAARO Cc1ccccc1[C@@H]1c2ccsc2CC[N@H+]1CCC(=O)N1CCN(C(=O)C(C)C)[C@@H](C)C1 ZINC000169680026 569870139 /nfs/dbraw/zinc/87/01/39/569870139.db2.gz BBOJLIACUXBVRX-NBGIEHNGSA-N 1 0 453.652 4.109 50 0 JIAARO COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(F)cc3)C[C@H]1[C@H](C(=O)NCCc1ccccc1)C2 ZINC000230129011 570045390 /nfs/dbraw/zinc/04/53/90/570045390.db2.gz SKNLHKRSODLHIS-IAPPQJPRSA-N 1 0 473.592 4.056 50 0 JIAARO COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(F)cc3)C[C@H]1[C@@H](C(=O)Nc1ccc(F)cc1)C2 ZINC000230138095 570045842 /nfs/dbraw/zinc/04/58/42/570045842.db2.gz UTYDTZKIBVFJKN-AHWVRZQESA-N 1 0 463.528 4.475 50 0 JIAARO CCC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)CC1CC1 ZINC000245279948 570061763 /nfs/dbraw/zinc/06/17/63/570061763.db2.gz KSPOAOFVXHDJFI-ZJSXRUAMSA-N 1 0 456.652 4.434 50 0 JIAARO COc1cccc(C[N@H+](C[C@@H](O)COCc2ccco2)C[C@H]2CC(c3ccccc3F)=NO2)c1 ZINC000245343665 570067294 /nfs/dbraw/zinc/06/72/94/570067294.db2.gz VPLMZDWUGMYPLQ-NFBKMPQASA-N 1 0 468.525 4.000 50 0 JIAARO CCN(C)C(=O)[C@H]1CCC[N@H+](Cc2nc3ccccc3n2-c2ccc(Br)cc2)C1 ZINC000247943992 570071340 /nfs/dbraw/zinc/07/13/40/570071340.db2.gz ANPFKNVRBMHPOO-KRWDZBQOSA-N 1 0 455.400 4.478 50 0 JIAARO Cc1ccccc1N1CCN(C(=O)[C@H]2CCC[N@@H+](Cc3nc4ccccc4n3C(C)C)C2)CC1 ZINC000248092808 570073938 /nfs/dbraw/zinc/07/39/38/570073938.db2.gz HJEAQCFEJGDROJ-QHCPKHFHSA-N 1 0 459.638 4.486 50 0 JIAARO Cc1ccc2c(c1)[C@@H]1C[N@@H+](C)CC[C@@H]1N2C(=O)c1cccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)c1 ZINC000253387395 570095404 /nfs/dbraw/zinc/09/54/04/570095404.db2.gz LYXSFLCWFCQCPE-WQDYTSBFSA-N 1 0 481.662 4.110 50 0 JIAARO Cn1nnnc1SCCC[NH2+]Cc1nn(Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1 ZINC000261492620 570170114 /nfs/dbraw/zinc/17/01/14/570170114.db2.gz UFEZRMIRMINIBM-UHFFFAOYSA-N 1 0 489.436 4.096 50 0 JIAARO COc1ccc(C[NH+]2CCC(NC(=O)C[C@@H](c3ccsc3)n3cccc3)CC2)cc1OC ZINC000263586958 570172040 /nfs/dbraw/zinc/17/20/40/570172040.db2.gz AETTTZYOILRQHU-QFIPXVFZSA-N 1 0 453.608 4.327 50 0 JIAARO CC[NH+](CC)CC(=O)N1N=C(c2cc(OC)ccc2OC)C[C@@H]1c1ccc(Br)cc1 ZINC000328597707 570179094 /nfs/dbraw/zinc/17/90/94/570179094.db2.gz ISUJIQFGDCLUDK-OAQYLSRUSA-N 1 0 474.399 4.486 50 0 JIAARO CC[NH+](CC)CCNc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)SC3 ZINC000002232988 194158532 /nfs/dbraw/zinc/15/85/32/194158532.db2.gz IXJCEFRSLCTOIL-UHFFFAOYSA-N 1 0 486.711 4.398 50 0 JIAARO CCC[NH+](CCC)CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(C)[C@H]1c1ccc(OC)cc1 ZINC000003661007 194355060 /nfs/dbraw/zinc/35/50/60/194355060.db2.gz XJLZVSNISYZEBS-RPBOFIJWSA-N 1 0 451.611 4.234 50 0 JIAARO COc1ccc(OC)c(NC(=O)[C@@H]2C[C@H](C(C)C)[NH2+][C@]23C(=O)Nc2c3cc(C)cc2Cl)c1 ZINC000009058847 194516797 /nfs/dbraw/zinc/51/67/97/194516797.db2.gz XDHHNXATEBSGJO-GXYVPTEVSA-N 1 0 457.958 4.086 50 0 JIAARO O=C(NCCC[NH+]1CCC(Cc2ccccc2)CC1)c1ccc(NC(=O)C2=CSCCO2)cc1 ZINC000009738137 194931805 /nfs/dbraw/zinc/93/18/05/194931805.db2.gz BKUTVMDWIIOKSQ-UHFFFAOYSA-N 1 0 479.646 4.305 50 0 JIAARO O=C(Cc1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1)NCCC[NH+]1CCCCC1 ZINC000009918507 195023049 /nfs/dbraw/zinc/02/30/49/195023049.db2.gz BKBNVPUNNZAOJS-UHFFFAOYSA-N 1 0 465.619 4.175 50 0 JIAARO CC(C)Cn1c2nnc(CCCC(=O)Nc3ccc(C[NH+]4CCCC4)cc3)n2c2ccsc2c1=O ZINC000009939413 195028802 /nfs/dbraw/zinc/02/88/02/195028802.db2.gz IRTQICBATGLADA-UHFFFAOYSA-N 1 0 492.649 4.319 50 0 JIAARO O=C(NCc1ccccc1C[NH+]1CCCCC1)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl ZINC000009950168 195033012 /nfs/dbraw/zinc/03/30/12/195033012.db2.gz IISCULKCGWCOOW-UHFFFAOYSA-N 1 0 496.460 4.350 50 0 JIAARO COC(=O)c1sc2nc(C[NH+]3CCC(CO)CC3)ccc2c1NC(=O)c1ccccc1Cl ZINC000012727008 195097726 /nfs/dbraw/zinc/09/77/26/195097726.db2.gz MWDYEHFEGLTQMW-UHFFFAOYSA-N 1 0 473.982 4.193 50 0 JIAARO COc1cccc(NC(=O)COc2ccc(C(=O)NC[C@H](c3ccccc3)[NH+]3CCCC3)cc2)c1 ZINC000012761139 195110751 /nfs/dbraw/zinc/11/07/51/195110751.db2.gz NZSMZCNYPJMVRS-AREMUKBSSA-N 1 0 473.573 4.280 50 0 JIAARO COc1ccccc1[C@@H](CNC(=O)c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)[NH+]1CCCC1 ZINC000012797643 195137175 /nfs/dbraw/zinc/13/71/75/195137175.db2.gz LEQUPSXAEPEAHR-XMMPIXPASA-N 1 0 497.592 4.202 50 0 JIAARO C[N@H+](CCNC(=O)CN1c2ccccc2S/C(=C\c2ccccc2)C1=O)Cc1ccccc1 ZINC000020726702 195207926 /nfs/dbraw/zinc/20/79/26/195207926.db2.gz IVGUJHBTUYHJBJ-BWAHOGKJSA-N 1 0 457.599 4.415 50 0 JIAARO CCc1nn(CC(=O)NCC[N@@H+]([C@@H](C)CC)C2CCCCC2)c(=O)c2cc3sc(C)cc3n21 ZINC000020862600 195233935 /nfs/dbraw/zinc/23/39/35/195233935.db2.gz DDSKXAOGTZZJSO-KRWDZBQOSA-N 1 0 471.671 4.131 50 0 JIAARO CCOC(=O)c1oc2ccc(S(=O)(=O)N3CCC(C[NH+]4CCCCCC4)CC3)cc2c1C ZINC000020946246 195256621 /nfs/dbraw/zinc/25/66/21/195256621.db2.gz SNQDKQBCQXABMG-UHFFFAOYSA-N 1 0 462.612 4.195 50 0 JIAARO COc1cccc(N2CCN(C(=O)c3cnn(-c4cccc(Cl)c4C)c3C3CC[NH2+]CC3)CC2)c1 ZINC000021018076 195267066 /nfs/dbraw/zinc/26/70/66/195267066.db2.gz HKLQYMSETXSLIO-UHFFFAOYSA-N 1 0 494.039 4.272 50 0 JIAARO CC(C)[NH+](CCn1c(SCC(=O)c2ccc3c(c2)OCO3)nc2ccccc2c1=O)C(C)C ZINC000021182258 195290864 /nfs/dbraw/zinc/29/08/64/195290864.db2.gz NWIZXYPAEKQHLP-UHFFFAOYSA-N 1 0 467.591 4.219 50 0 JIAARO Cc1ccc(Cl)cc1N1CC[NH+](CCCNC(=O)c2nnc(Cc3ccccc3Cl)o2)CC1 ZINC000021366727 195300134 /nfs/dbraw/zinc/30/01/34/195300134.db2.gz HFWNAYSJOFUIBP-UHFFFAOYSA-N 1 0 488.419 4.218 50 0 JIAARO C[C@@H](CCNC(=O)c1ccc(Cn2c(=O)c3cccn3c3cccnc32)cc1)[NH+]1CCCCCC1 ZINC000021527892 195306220 /nfs/dbraw/zinc/30/62/20/195306220.db2.gz VAYUAASFXOIMDE-NRFANRHFSA-N 1 0 471.605 4.082 50 0 JIAARO CN1c2cc(C(=O)NCCC[NH+]3CCC(Cc4ccccc4)CC3)ccc2N2CCCC[C@@H]2C1=O ZINC000021938640 195337721 /nfs/dbraw/zinc/33/77/21/195337721.db2.gz DQPBMWSJXYAYBK-AREMUKBSSA-N 1 0 474.649 4.097 50 0 JIAARO O=C(CN1CCC[C@H]1[C@H]1CCC[N@H+](Cc2ccccc2)C1)N1CCC(C(=O)Nc2ccccc2)CC1 ZINC000058027758 195362929 /nfs/dbraw/zinc/36/29/29/195362929.db2.gz YJRMUQWVGCWAGH-XCZPVHLTSA-N 1 0 488.676 4.240 50 0 JIAARO CCC[N@@H+]1Cc2ccc(NC(=O)c3cccc(S(=O)(=O)NCc4cccs4)c3)cc2C1 ZINC000058158943 195368159 /nfs/dbraw/zinc/36/81/59/195368159.db2.gz 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483.609 4.197 50 0 JIAARO CCCC(=O)OC[C@@H](O)C[N@@H+](Cc1ccc(F)cc1)C[C@@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000036146327 519880803 /nfs/dbraw/zinc/88/08/03/519880803.db2.gz RAROPIHSGXIZIS-VXKWHMMOSA-N 1 0 462.949 4.179 50 0 JIAARO CCOC[C@@H](O)C[N@H+](Cc1nc(=O)c2c(-c3ccccc3OC)csc2[nH]1)C1CCCCC1 ZINC000036206577 520093943 /nfs/dbraw/zinc/09/39/43/520093943.db2.gz SBIMWLHBNQQUNS-SFHVURJKSA-N 1 0 471.623 4.192 50 0 JIAARO CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1C)C[C@@H](O)COCc1ccco1 ZINC000036309942 520317562 /nfs/dbraw/zinc/31/75/62/520317562.db2.gz IMKSQKYNHQRJTC-QPPBQGQZSA-N 1 0 498.645 4.054 50 0 JIAARO CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1OC)C[C@@H](O)Cc1ccccc1 ZINC000036310002 520318003 /nfs/dbraw/zinc/31/80/03/520318003.db2.gz XSDFBYVWSWWGRS-UPVQGACJSA-N 1 0 494.657 4.187 50 0 JIAARO CCN(CC[NH+](CC)CC)C(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1C1CC1 ZINC000014879891 520643391 /nfs/dbraw/zinc/64/33/91/520643391.db2.gz SSBHNAHUOSOOOU-UHFFFAOYSA-N 1 0 458.610 4.109 50 0 JIAARO CCOC(=O)N1CCC([NH2+][C@@H]2CCc3c(sc4ncn(CCCc5ccccc5)c(=O)c43)C2)CC1 ZINC000012278795 520931591 /nfs/dbraw/zinc/93/15/91/520931591.db2.gz IAFBLZFUYDIKLA-OAQYLSRUSA-N 1 0 494.661 4.159 50 0 JIAARO CCOC(=O)N1CCN(c2nc3ccc(C)cc3cc2C[NH2+]CCc2ccccc2F)CC1 ZINC000012279622 520963998 /nfs/dbraw/zinc/96/39/98/520963998.db2.gz JRIHTJAQFAQSLG-UHFFFAOYSA-N 1 0 450.558 4.293 50 0 JIAARO CCC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1OC)CC1CC1 ZINC000036309345 521182158 /nfs/dbraw/zinc/18/21/58/521182158.db2.gz XDSBKHXICBHPKC-UNMCSNQZSA-N 1 0 472.651 4.135 50 0 JIAARO CCC(=O)N[C@@H]1c2ccccc2C2(CC[NH+](Cc3cc(F)cc(F)c3)CC2)[C@H]1OCCOC ZINC000012197054 521183437 /nfs/dbraw/zinc/18/34/37/521183437.db2.gz TZXCTVWXFXYBAB-RPBOFIJWSA-N 1 0 458.549 4.111 50 0 JIAARO CCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CC[NH+](Cc1cn(C)c3ccccc13)CC2 ZINC000014750097 521527109 /nfs/dbraw/zinc/52/71/09/521527109.db2.gz CLQUYJATBQCJJA-UHFFFAOYSA-N 1 0 460.578 4.006 50 0 JIAARO CC[NH+]1CCN(Cc2ccc(NC(=O)c3cn(-c4ccc(OC)cc4)c(=O)c4ccccc34)cc2)CC1 ZINC000020508997 521688623 /nfs/dbraw/zinc/68/86/23/521688623.db2.gz MEDCWBLHFRGTFK-UHFFFAOYSA-N 1 0 496.611 4.389 50 0 JIAARO CC[NH+]1CCN(c2cc(C(C)(C)C)nc(SCc3ccc(C(=O)NCC4CC4)cc3)n2)CC1 ZINC000036065097 521696436 /nfs/dbraw/zinc/69/64/36/521696436.db2.gz KDPRNTHWPSUXDD-UHFFFAOYSA-N 1 0 467.683 4.348 50 0 JIAARO CC[C@@H](C)[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC)C[C@H](O)COC ZINC000036305822 522095476 /nfs/dbraw/zinc/09/54/76/522095476.db2.gz KCOZYKQGMBDKDH-CTNGQTDRSA-N 1 0 453.583 4.496 50 0 JIAARO COc1cc(CNCC[NH2+]CCO)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000022942537 522450628 /nfs/dbraw/zinc/45/06/28/522450628.db2.gz RHNYKPAZUNVZQB-UHFFFAOYSA-N 1 0 478.214 4.015 50 0 JIAARO COc1cc(NC(=O)C2(N(C[C@H]3CCC[N@@H+]4CCCC[C@H]34)C(C)=O)CCCC2)cc(OC)c1 ZINC000043883958 522646390 /nfs/dbraw/zinc/64/63/90/522646390.db2.gz XWUPNWHVGPCUMK-HYBUGGRVSA-N 1 0 457.615 4.068 50 0 JIAARO COc1cc(OC)c(OC)cc1CNc1nc(C)c(-c2ccn(C[C@H]3CCC[N@H+](C)C3)n2)s1 ZINC000014981601 522827918 /nfs/dbraw/zinc/82/79/18/522827918.db2.gz LUKGTKMMHHMYFK-KRWDZBQOSA-N 1 0 471.627 4.295 50 0 JIAARO CCn1c2ccccc2nc(SCC(=O)NCC2CC[NH+](Cc3ccc(Cl)cc3)CC2)c1=O ZINC000033259834 523283750 /nfs/dbraw/zinc/28/37/50/523283750.db2.gz BVYRIYQBAYOKFI-UHFFFAOYSA-N 1 0 485.053 4.190 50 0 JIAARO COCCN1C(=O)c2ccccc2[C@H](C(=O)NCCC[N@H+](C)Cc2ccccc2)[C@@H]1c1cccs1 ZINC000020508102 523808744 /nfs/dbraw/zinc/80/87/44/523808744.db2.gz OKQIDAIULSTXQY-UIOOFZCWSA-N 1 0 491.657 4.314 50 0 JIAARO COc1ccc(CCN2C(=O)N(C)C(=O)C23CC[NH+](Cc2cccc(-c4ccco4)c2)CC3)cc1 ZINC000014748445 523945195 /nfs/dbraw/zinc/94/51/95/523945195.db2.gz BUJATEISLXWOHY-UHFFFAOYSA-N 1 0 473.573 4.427 50 0 JIAARO C[NH+](C)CCCN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1c(Cl)nc2ccccn21 ZINC000048325193 524054384 /nfs/dbraw/zinc/05/43/84/524054384.db2.gz HGJKXFCJDSBWDN-UHFFFAOYSA-N 1 0 475.829 4.437 50 0 JIAARO C[C@H]1CCC[N@H+](CCCNC(=O)c2ccc(NC(=O)c3nnc(COc4ccccc4)s3)cc2)C1 ZINC000033028001 524088612 /nfs/dbraw/zinc/08/86/12/524088612.db2.gz VXDUALIIZRXNGC-IBGZPJMESA-N 1 0 493.633 4.221 50 0 JIAARO COc1ccccc1C[NH+]1CCC2(CC1)C(=O)N(Cc1ccccn1)C(=O)N2CCc1ccccc1 ZINC000014543683 524448180 /nfs/dbraw/zinc/44/81/80/524448180.db2.gz SNBTXDCJGWJJML-UHFFFAOYSA-N 1 0 484.600 4.132 50 0 JIAARO C[C@@H](CCNC(=O)c1ccc(CN2c3cc(-c4ccccc4)nn3CCC2=O)cc1)[NH+]1CCCC1 ZINC000021879683 524496061 /nfs/dbraw/zinc/49/60/61/524496061.db2.gz PHEBUUKJPIJCKZ-NRFANRHFSA-N 1 0 471.605 4.091 50 0 JIAARO Cc1cccc(OCc2nnc(C(=O)Nc3cccc(C(=O)NCC[N@H+]4CCCC[C@H]4C)c3)s2)c1 ZINC000033027426 524768431 /nfs/dbraw/zinc/76/84/31/524768431.db2.gz DANGUBXJWZFIMY-LJQANCHMSA-N 1 0 493.633 4.282 50 0 JIAARO COc1ccc(OC[C@@H](O)C[N@H+](Cc2ccc(F)cc2)Cc2ccc(OC)c(OC)c2)cc1 ZINC000036096016 524968884 /nfs/dbraw/zinc/96/88/84/524968884.db2.gz OBWBQCHJGAIUTK-QFIPXVFZSA-N 1 0 455.526 4.294 50 0 JIAARO Cc1ccccc1-c1ccc(C[N@H+]2CCc3nnc([C@H](NC(=O)[C@H]4CCOC4)C(C)C)n3CC2)cc1 ZINC000020453608 525003503 /nfs/dbraw/zinc/00/35/03/525003503.db2.gz QZEATKBEPYJQJQ-RPLLCQBOSA-N 1 0 487.648 4.162 50 0 JIAARO C[C@@H](NC(=O)CCc1ccccc1)c1nnc2n1CC[N@@H+](Cc1cccc3ccccc31)CC2 ZINC000014978406 525094483 /nfs/dbraw/zinc/09/44/83/525094483.db2.gz LNSGMNVMRLJMDW-OAQYLSRUSA-N 1 0 453.590 4.300 50 0 JIAARO COc1ccc2c(c1)[nH]c(C(=O)NCCCN1CC[NH+](C)CC1)c2Sc1ccc(Cl)cc1 ZINC000020466835 525597241 /nfs/dbraw/zinc/59/72/41/525597241.db2.gz KVOUWECFKJZZQB-UHFFFAOYSA-N 1 0 473.042 4.348 50 0 JIAARO COc1cccc(-n2c(SC[C@H]3CCCO3)nnc2C2CC[NH+](Cc3ccccn3)CC2)c1 ZINC000012247397 525749728 /nfs/dbraw/zinc/74/97/28/525749728.db2.gz FFGGDHGBDXSUNS-HSZRJFAPSA-N 1 0 465.623 4.322 50 0 JIAARO C[C@@]1(C2CC[NH+](Cc3ccc(Oc4ncccn4)cc3)CC2)NC(=O)N(Cc2ccc(F)cc2)C1=O ZINC000014993148 525826813 /nfs/dbraw/zinc/82/68/13/525826813.db2.gz ZBGMFODYCQULPY-MHZLTWQESA-N 1 0 489.551 4.131 50 0 JIAARO Cc1ccc([C@H](C)CC[NH+]2CCC3(CC2)C(=O)N(Cc2ccccn2)C(=O)N3CC(C)C)o1 ZINC000014752817 525876029 /nfs/dbraw/zinc/87/60/29/525876029.db2.gz OCFMRERQRDWOOI-HXUWFJFHSA-N 1 0 452.599 4.432 50 0 JIAARO COc1cccc(CNC(=O)Cn2cc(-c3nnc(C[NH+]4CCC(C)CC4)o3)c3ccccc32)c1 ZINC000033129382 525978175 /nfs/dbraw/zinc/97/81/75/525978175.db2.gz DHEVYSPIAMEHJH-UHFFFAOYSA-N 1 0 473.577 4.248 50 0 JIAARO O=C(C1CCN(c2nc(-c3ccc(Cl)cc3)no2)CC1)N1CC[NH+](C2CCCCC2)CC1 ZINC000021714268 526306503 /nfs/dbraw/zinc/30/65/03/526306503.db2.gz HBZMMNIFJVJCJA-UHFFFAOYSA-N 1 0 458.006 4.083 50 0 JIAARO Cc1sc(-c2nc(-c3ccc(F)cc3)no2)cc1S(=O)(=O)NCCC[NH+]1CCC(C)CC1 ZINC000046141420 526864093 /nfs/dbraw/zinc/86/40/93/526864093.db2.gz VFMTWRRTTMCLOR-UHFFFAOYSA-N 1 0 478.615 4.313 50 0 JIAARO Cc1nc(COc2cccc(C(=O)NCCCC[NH+]3CCN(Cc4ccccc4)CC3)c2)cs1 ZINC000048355040 526908901 /nfs/dbraw/zinc/90/89/01/526908901.db2.gz CTUFZSNDRBCSQD-UHFFFAOYSA-N 1 0 478.662 4.358 50 0 JIAARO O=C1N(Cc2cccnc2)C(=O)C2(CC[NH+](C3Cc4ccccc4C3)CC2)N1CCc1ccccc1 ZINC000014749191 527039515 /nfs/dbraw/zinc/03/95/15/527039515.db2.gz SXHGWARCTLABER-UHFFFAOYSA-N 1 0 480.612 4.091 50 0 JIAARO O=S(=O)(NC1CC[NH+](Cc2ccccc2)CC1)c1cc(-c2cc(C(F)(F)F)on2)cs1 ZINC000033299221 527210385 /nfs/dbraw/zinc/21/03/85/527210385.db2.gz ISQZVRQYOLIPEV-UHFFFAOYSA-N 1 0 471.526 4.365 50 0 JIAARO O=C(Nc1ccc2c(c1)CCC2)[C@@H]1C[C@H](C(=O)NC2CCCC2)C[N@@H+](CCc2ccccc2)C1 ZINC000014731207 527273258 /nfs/dbraw/zinc/27/32/58/527273258.db2.gz YFTMPEHAVFGDAW-LOSJGSFVSA-N 1 0 459.634 4.353 50 0 JIAARO Cn1nc(C(=O)NCc2ccncc2)c2c1CC[C@H]([NH2+]CC1(c3ccccc3)CCCCC1)C2 ZINC000014748324 527545932 /nfs/dbraw/zinc/54/59/32/527545932.db2.gz YVDYOBSSRJYDHR-QHCPKHFHSA-N 1 0 457.622 4.094 50 0 JIAARO C[NH+](C)C/C=C/C(=O)Nc1cc2c(cc1O[C@@H]1CCOC1)ncnc2Nc1ccc(F)c(Cl)c1 ZINC000000595145 553711042 /nfs/dbraw/zinc/71/10/42/553711042.db2.gz ULXXDDBFHOBEHA-QDLOVBKTSA-N 1 0 485.947 4.390 50 0 in-vitro JIAARO Cc1ccc(S(=O)(=O)N(C[C@H](O)C[NH+]2CCCCC2)c2cc(Cl)ccc2Cl)cc1 ZINC000000863043 553803255 /nfs/dbraw/zinc/80/32/55/553803255.db2.gz VIUBVIHAKUQVQY-GOSISDBHSA-N 1 0 457.423 4.344 50 0 JIAARO COc1ccc(-c2coc3c(C)c(OCC[N@@H+]4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)ccc3c2=O)cc1 ZINC000008878947 554774507 /nfs/dbraw/zinc/77/45/07/554774507.db2.gz DBRSMOLDMNDUNW-IRLDBZIGSA-N 1 0 498.579 4.437 50 0 biogenic JIAARO Cc1ccc(CSc2nc3ccncc3n2Cc2ccc(C(=O)NCC[NH+](C)C)cc2)cc1 ZINC000008913517 554805826 /nfs/dbraw/zinc/80/58/26/554805826.db2.gz HDQHGIWFUYVTFQ-UHFFFAOYSA-N 1 0 459.619 4.372 50 0 JIAARO CCN(CC)S(=O)(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)c2ccc3ccccc3c2)c1 ZINC000009121133 554914405 /nfs/dbraw/zinc/91/44/05/554914405.db2.gz IQEGRJKMOFYXQW-UHFFFAOYSA-N 1 0 494.661 4.265 50 0 JIAARO C[N@H+](Cc1ccccc1NCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCCCC1 ZINC000009125884 554918881 /nfs/dbraw/zinc/91/88/81/554918881.db2.gz XDRFIDMWMUFPSS-UHFFFAOYSA-N 1 0 484.666 4.286 50 0 JIAARO Cc1nn(-c2ccc(F)cc2)c(-n2cccc2)c1C(=O)NCCC[N@@H+]1CCc2ccccc2C1 ZINC000009211696 554981780 /nfs/dbraw/zinc/98/17/80/554981780.db2.gz XOQXKVSPGCUPIC-UHFFFAOYSA-N 1 0 457.553 4.289 50 0 JIAARO Cc1oc(-c2ccc(C(=O)NCC[NH+]3CCCCCC3)cc2)nc1CS(=O)(=O)c1ccccc1 ZINC000009212188 554982948 /nfs/dbraw/zinc/98/29/48/554982948.db2.gz WSVVFKZZWWJAMV-UHFFFAOYSA-N 1 0 481.618 4.230 50 0 JIAARO CCOCCC[N@H+](C)C1CCN(C(=O)c2oc3ccccc3c2NC(=O)COc2ccccc2)CC1 ZINC000009265481 555041439 /nfs/dbraw/zinc/04/14/39/555041439.db2.gz HIIRKOLJYFBUHN-UHFFFAOYSA-N 1 0 493.604 4.413 50 0 JIAARO COc1cccc(-n2cc(C(=O)NCCC[N@@H+]3CCc4ccccc4C3)c3ccccc3c2=O)c1 ZINC000009438910 555208648 /nfs/dbraw/zinc/20/86/48/555208648.db2.gz OYOHFYSGCXHINT-UHFFFAOYSA-N 1 0 467.569 4.178 50 0 JIAARO CCOc1ccc(-c2cc3nc(C4CC[NH2+]CC4)c(C(=O)Nc4ccc(C(=O)OC)cc4)cn3n2)cc1 ZINC000009639966 555349418 /nfs/dbraw/zinc/34/94/18/555349418.db2.gz BDFITVPKIZNDRW-UHFFFAOYSA-N 1 0 499.571 4.301 50 0 JIAARO CC(C)Cc1cc2c(s1)SCC(=O)N2CC(=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000013358674 555385278 /nfs/dbraw/zinc/38/52/78/555385278.db2.gz MFSUUGVLKSTGKT-UHFFFAOYSA-N 1 0 457.665 4.166 50 0 JIAARO CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NC[C@H](c3ccco3)[NH+]3CCCC3)cc2)cc1 ZINC000009672384 555394400 /nfs/dbraw/zinc/39/44/00/555394400.db2.gz XXENSZMQVNSGRB-HSZRJFAPSA-N 1 0 483.590 4.046 50 0 JIAARO Cc1ccc(-n2nc(C(=O)NCCC[N@H+](C)Cc3ccccc3)c3c4ccccc4n(C)c3c2=O)cc1 ZINC000009682040 555410369 /nfs/dbraw/zinc/41/03/69/555410369.db2.gz FNGSQVFEGVXRRO-UHFFFAOYSA-N 1 0 493.611 4.438 50 0 JIAARO CCCC[C@@H](CC)C(=O)NCCCN1CC[NH+](CCCNC(=O)[C@H](CC)CCCC)CC1 ZINC000019832141 555505940 /nfs/dbraw/zinc/50/59/40/555505940.db2.gz CCXXXAZPHJPDFJ-DNQXCXABSA-N 1 0 452.728 4.049 50 0 JIAARO CCCC[NH+](CCCC)CCNC(=O)c1ccc2nc(-c3ccccc3NC(C)=O)c(=O)[nH]c2c1 ZINC000009833449 555536142 /nfs/dbraw/zinc/53/61/42/555536142.db2.gz PAPAVWHAKNBRNY-UHFFFAOYSA-N 1 0 477.609 4.181 50 0 JIAARO CCCC[N@H+](CCCNC(=O)Cn1nc(CC)n2c3ccsc3cc2c1=O)Cc1ccccc1 ZINC000009848542 555550934 /nfs/dbraw/zinc/55/09/34/555550934.db2.gz COGQUOIFUGTTMY-UHFFFAOYSA-N 1 0 479.650 4.082 50 0 JIAARO COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(C)cc3)C(=S)N2CCC[NH+]2CCCCC2)cc1 ZINC000020115216 555653002 /nfs/dbraw/zinc/65/30/02/555653002.db2.gz LOENUTKWYJBUIZ-XMMPIXPASA-N 1 0 494.661 4.211 50 0 JIAARO COc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCc2ccccc2C[NH+]2CCCCC2)cc1 ZINC000010282299 555672905 /nfs/dbraw/zinc/67/29/05/555672905.db2.gz VUYQVRBVJDMQKO-UHFFFAOYSA-N 1 0 465.623 4.309 50 0 JIAARO O=C(NC[C@@H](c1ccccc1)[NH+]1CCCC1)c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 ZINC000014076271 555680144 /nfs/dbraw/zinc/68/01/44/555680144.db2.gz JCNABNSWZWSCMX-DEOSSOPVSA-N 1 0 467.566 4.193 50 0 JIAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=S)Nc1ccc2nc(N3CCOCC3)cc(C)c2c1 ZINC000020183191 555690218 /nfs/dbraw/zinc/69/02/18/555690218.db2.gz FFVFRWRFWQISLF-OAQYLSRUSA-N 1 0 455.672 4.321 50 0 JIAARO Cc1cc(Br)ccc1NC(=O)CNC(=O)C[NH2+][C@@H](C)c1ccc2c(c1)CCCC2 ZINC000014125606 555696570 /nfs/dbraw/zinc/69/65/70/555696570.db2.gz XSNCXOPXDQVIGR-INIZCTEOSA-N 1 0 458.400 4.042 50 0 JIAARO C[N@H+](Cc1ccccc1NC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)C1CCCCC1 ZINC000014171694 555722935 /nfs/dbraw/zinc/72/29/35/555722935.db2.gz MZWHJGOTRJCJOW-UHFFFAOYSA-N 1 0 494.661 4.251 50 0 JIAARO COc1ccc(-c2nn(C)c3sc(C(=O)N4CC[NH+](C5CCCCC5)CC4)cc23)cc1OC ZINC000020233726 555724999 /nfs/dbraw/zinc/72/49/99/555724999.db2.gz ZRMBGJAKOVICAV-UHFFFAOYSA-N 1 0 468.623 4.410 50 0 JIAARO O=C(C[NH+]1CCC(C(=O)N2CCCCCC2)CC1)N1CCC[C@H](c2nc3ccccc3s2)C1 ZINC000014184991 555726484 /nfs/dbraw/zinc/72/64/84/555726484.db2.gz ULOXYWZYOCXWQY-NRFANRHFSA-N 1 0 468.667 4.117 50 0 JIAARO CCN(c1ccccc1)S(=O)(=O)c1ccc(NC[C@@H](c2cccc(OC)c2)[NH+](C)C)nc1 ZINC000014244716 555746961 /nfs/dbraw/zinc/74/69/61/555746961.db2.gz HCOUPKWDQIMEGD-QHCPKHFHSA-N 1 0 454.596 4.020 50 0 JIAARO CC[NH+](CC)CCCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@H]1c1ccc(OC)c(OC)c1 ZINC000011614730 555791212 /nfs/dbraw/zinc/79/12/12/555791212.db2.gz QBTUUDXTRRNKIB-XMMPIXPASA-N 1 0 464.562 4.396 50 0 JIAARO CC[NH+](CC)CCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@H]1c1ccc(OC)c(OC)c1 ZINC000011614766 555791716 /nfs/dbraw/zinc/79/17/16/555791716.db2.gz FPTRJOCEYPPLOP-HSZRJFAPSA-N 1 0 450.535 4.006 50 0 JIAARO O=C(NCC[NH+]1CCC(Cc2ccccc2)CC1)[C@H](Cc1ccccc1)N1Cc2ccccc2C1=O ZINC000020531266 555798750 /nfs/dbraw/zinc/79/87/50/555798750.db2.gz FQTCLYSOYKONAZ-LJAQVGFWSA-N 1 0 481.640 4.325 50 0 JIAARO Cc1c2c(nn1-c1ccccc1)c(N1CCC(C(=O)NCCC[NH+]3CCCCCC3)CC1)nnc2C ZINC000020564167 555817084 /nfs/dbraw/zinc/81/70/84/555817084.db2.gz TXXLTRQMOUBPJV-UHFFFAOYSA-N 1 0 489.668 4.031 50 0 JIAARO Cc1ccc(CNC(=O)[C@H]2C[C@@H](C(=O)Nc3ccc(F)cc3)C[N@H+](Cc3ccc(O)cc3)C2)cc1 ZINC000014531421 555818710 /nfs/dbraw/zinc/81/87/10/555818710.db2.gz YKYHIMFZRFMRPD-XZOQPEGZSA-N 1 0 475.564 4.233 50 0 JIAARO O=C1N(Cc2ccccn2)C(=O)C2(CC[NH+](Cc3cccc(F)c3)CC2)N1CCc1ccccc1 ZINC000014533063 555821343 /nfs/dbraw/zinc/82/13/43/555821343.db2.gz DVHSGYNYIHAWEC-UHFFFAOYSA-N 1 0 472.564 4.262 50 0 JIAARO COc1cccc(C(=O)N[C@@H](C)c2nnc3n2CC[N@@H+](Cc2ccccc2-c2ccco2)CC3)c1 ZINC000011814038 555829564 /nfs/dbraw/zinc/82/95/64/555829564.db2.gz UBWHDZQOMBWJPM-IBGZPJMESA-N 1 0 471.561 4.096 50 0 JIAARO CCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CC[NH+](Cc1nc3ccccc3s1)CC2 ZINC000014542087 555832641 /nfs/dbraw/zinc/83/26/41/555832641.db2.gz YGROIVYOOBGSMX-UHFFFAOYSA-N 1 0 460.603 4.082 50 0 JIAARO COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCC[C@@H](C[N@@H+]2CCc3ccccc3C2)C1 ZINC000020581340 555834933 /nfs/dbraw/zinc/83/49/33/555834933.db2.gz HISJIFVISDPLQM-FQEVSTJZSA-N 1 0 481.618 4.118 50 0 JIAARO COC(C)(C)C[NH2+]Cc1cc2ccc(SC)cc2n(C[C@@H]2COc3ccccc3O2)c1=O ZINC000011881247 555849624 /nfs/dbraw/zinc/84/96/24/555849624.db2.gz IMBLVHLDDIDGKJ-LJQANCHMSA-N 1 0 454.592 4.078 50 0 JIAARO COc1ccc(CC[C@@H](C)[NH+]2CCC([C@@]3(C)NC(=O)N(Cc4ccc(F)cc4)C3=O)CC2)cc1 ZINC000015007372 555851864 /nfs/dbraw/zinc/85/18/64/555851864.db2.gz AKSJYJSEAUHZJX-XHCCPWGMSA-N 1 0 467.585 4.378 50 0 JIAARO COc1ccc(CN2CCOc3ccc(C[NH+]4CCN(c5ccc(F)cc5)CC4)cc3C2)cc1O ZINC000011912562 555861380 /nfs/dbraw/zinc/86/13/80/555861380.db2.gz BBZGDQKFJQPZHJ-UHFFFAOYSA-N 1 0 477.580 4.257 50 0 JIAARO Cc1cc(C(=O)NC[C@@H]2CCC3(CC[NH+](Cc4ccc(OCc5ccccc5)cc4)CC3)O2)n(C)n1 ZINC000012055473 555898543 /nfs/dbraw/zinc/89/85/43/555898543.db2.gz KTHZYXLDLJILNA-SANMLTNESA-N 1 0 488.632 4.251 50 0 JIAARO CC[NH+](CC)CCN(C(=O)[C@@H]1COc2ccccc2O1)c1nc2c(s1)c(C)ccc2OC ZINC000012140904 555920126 /nfs/dbraw/zinc/92/01/26/555920126.db2.gz GPCJBOIUGPIGSU-FQEVSTJZSA-N 1 0 455.580 4.128 50 0 JIAARO CCOC(=O)C1CC[NH+](C2CCN(c3ccc(C(=O)N[C@@H](C)c4ccccc4)cc3)CC2)CC1 ZINC000012151675 555924933 /nfs/dbraw/zinc/92/49/33/555924933.db2.gz VYNPAXZMRXGBGQ-NRFANRHFSA-N 1 0 463.622 4.422 50 0 JIAARO C[C@]1(C(=O)NC2CCCCCCC2)Cn2c3ccoc3cc2C(=O)N1CCC[NH+]1CCCC1 ZINC000015675651 555934225 /nfs/dbraw/zinc/93/42/25/555934225.db2.gz LFJQINUBZQIRPI-AREMUKBSSA-N 1 0 454.615 4.164 50 0 JIAARO Cc1cc(C)n(CCN2C(=O)c3cccc(N4CC[NH+](CC[C@@H](C)c5ccccc5)CC4)c3C2=O)n1 ZINC000012242973 555946095 /nfs/dbraw/zinc/94/60/95/555946095.db2.gz QZIXXQGZRSWUIG-OAQYLSRUSA-N 1 0 485.632 4.112 50 0 JIAARO Cc1ccc(-n2ncc(C(=O)NCCC[NH+]3CCN(c4ccc(F)cc4)CC3)c2-n2cccc2)cc1 ZINC000015681279 555950343 /nfs/dbraw/zinc/95/03/43/555950343.db2.gz UHTMHXFGNHAERL-UHFFFAOYSA-N 1 0 486.595 4.053 50 0 JIAARO Cc1nn(-c2ccc(Cl)cc2)cc1-c1noc(C(=O)NCC[C@@H](C)[NH+]2CCCCCC2)n1 ZINC000015729782 555970728 /nfs/dbraw/zinc/97/07/28/555970728.db2.gz TXMSSADQXFCUSA-MRXNPFEDSA-N 1 0 456.978 4.269 50 0 JIAARO Cc1ccc(C[N@@H+]2CC[C@@H](CNS(=O)(=O)c3cc4[nH]c5c(c4cc3C)C(=O)CCC5)C2)cc1 ZINC000015733818 555979452 /nfs/dbraw/zinc/97/94/52/555979452.db2.gz NMSHUNZSYRKIQU-FQEVSTJZSA-N 1 0 465.619 4.104 50 0 JIAARO COc1ccc([C@@H](CNC(=O)CSc2nnc(C)n2-c2ccc(C)cc2)[NH+]2CCCCC2)cc1 ZINC000012528525 555997156 /nfs/dbraw/zinc/99/71/56/555997156.db2.gz MSUIAFXHVPJCPW-XMMPIXPASA-N 1 0 479.650 4.328 50 0 JIAARO COc1ccc([C@H](CNC(=O)CSc2nnc(C)n2-c2ccc(C)cc2)[NH+]2CCCCC2)cc1 ZINC000012528526 555997271 /nfs/dbraw/zinc/99/72/71/555997271.db2.gz MSUIAFXHVPJCPW-DEOSSOPVSA-N 1 0 479.650 4.328 50 0 JIAARO COCC(=O)N[C@@H](CC(C)C)c1nnc2n1CC[N@@H+](Cc1ccc(-c3ccc(Cl)cc3)o1)CC2 ZINC000023129094 556018578 /nfs/dbraw/zinc/01/85/78/556018578.db2.gz MTSXHBVVRJOOHV-NRFANRHFSA-N 1 0 486.016 4.100 50 0 JIAARO CC[NH+](CC)CCC[C@H](C)NC(=O)c1cccc(-n2nc(-c3nnc(C)o3)cc2C2CC2)c1 ZINC000023335087 556044371 /nfs/dbraw/zinc/04/43/71/556044371.db2.gz LEVKYZPZTZACSZ-KRWDZBQOSA-N 1 0 450.587 4.348 50 0 JIAARO COC(=O)c1c(OCCCc2cccnc2)cc(=O)n2c1CC[N@H+](Cc1cc(C)c(C)cc1C)CC2 ZINC000023340394 556047699 /nfs/dbraw/zinc/04/76/99/556047699.db2.gz IFRFUIAJHHQTEA-UHFFFAOYSA-N 1 0 489.616 4.025 50 0 JIAARO C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)[C@H](c1cccs1)[NH+]1CCCC1 ZINC000012563067 556057642 /nfs/dbraw/zinc/05/76/42/556057642.db2.gz BBQNGRZIFSMLLQ-AUSIDOKSSA-N 1 0 475.680 4.268 50 0 JIAARO COc1ccc(-c2cnc3ncnn3c2N2CC[NH+](Cc3ccc(C(C)(C)C)cc3)CC2)cc1 ZINC000023462348 556073131 /nfs/dbraw/zinc/07/31/31/556073131.db2.gz NOOLDIQCWQSZLM-UHFFFAOYSA-N 1 0 456.594 4.420 50 0 JIAARO Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)cc2)cc1 ZINC000012578125 556076907 /nfs/dbraw/zinc/07/69/07/556076907.db2.gz ZMLWJWJTZUFOMM-UHFFFAOYSA-N 1 0 463.603 4.190 50 0 JIAARO COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)NCC1CC[NH+](Cc2cc(C)ccc2C)CC1 ZINC000015942761 556077940 /nfs/dbraw/zinc/07/79/40/556077940.db2.gz SFQZRXAVWYPAQT-UHFFFAOYSA-N 1 0 483.634 4.466 50 0 JIAARO CCOc1ccc2nc(N3CCC[C@H](C(=O)NCCC[N@H+]4C[C@H](C)C[C@H](C)C4)C3)sc2c1 ZINC000015943783 556079795 /nfs/dbraw/zinc/07/97/95/556079795.db2.gz TVZBEROPVBIUNE-ZCNNSNEGSA-N 1 0 458.672 4.396 50 0 JIAARO CC[N@@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(OC)c(I)c2)N3)C1 ZINC000015947125 556084741 /nfs/dbraw/zinc/08/47/41/556084741.db2.gz DUQJMKZDFJUZQN-MRXNPFEDSA-N 1 0 469.348 4.168 50 0 JIAARO COc1ccccc1[C@@H](CNC(=O)[C@@H](CCSC)NC(=O)c1ccccc1Cl)[NH+]1CCCC1 ZINC000023980726 556109588 /nfs/dbraw/zinc/10/95/88/556109588.db2.gz FJCKIFJIDGQLSF-FGZHOGPDSA-N 1 0 490.069 4.153 50 0 JIAARO Cc1ccc(C[N@@H+]2CCCN(C(=O)c3ccc(S(=O)(=O)Nc4ccccc4F)cc3)CC2)cc1 ZINC000024528296 556134661 /nfs/dbraw/zinc/13/46/61/556134661.db2.gz XFCDRLSIOCEDBN-UHFFFAOYSA-N 1 0 481.593 4.283 50 0 JIAARO COc1ccc(C[N@H+](C)CCc2nc3sc4c(c3c(N)n2)CC[C@@H](C)C4)c(OC)c1OC ZINC000024574421 556136773 /nfs/dbraw/zinc/13/67/73/556136773.db2.gz RPFJLILLBVFFLU-CQSZACIVSA-N 1 0 456.612 4.099 50 0 JIAARO O=C(C[NH+]1CCC(C(=O)Nc2ccccc2O)CC1)N1CCC[C@H](c2nc3ccccc3s2)C1 ZINC000012918963 556137884 /nfs/dbraw/zinc/13/78/84/556137884.db2.gz AAYKRWSQWKTMNX-IBGZPJMESA-N 1 0 478.618 4.059 50 0 JIAARO COc1cccc([C@@H](CNC(=O)c2csc(-c3cccc(OC)c3OC)n2)[NH+]2CCCC2)c1 ZINC000012921248 556139854 /nfs/dbraw/zinc/13/98/54/556139854.db2.gz RJOPSJAUPUWJEJ-OAQYLSRUSA-N 1 0 467.591 4.403 50 0 JIAARO C[C@@H]1CCC[C@H](C)N1C(=O)COc1ccc(C(=O)NCc2ccccc2C[NH+]2CCCC2)cc1 ZINC000012983170 556176406 /nfs/dbraw/zinc/17/64/06/556176406.db2.gz RWUCTUGUFHDQJO-SZPZYZBQSA-N 1 0 463.622 4.381 50 0 JIAARO CC[NH+](CC)CCOc1ccccc1NC(=O)c1cccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)c1 ZINC000012991423 556184348 /nfs/dbraw/zinc/18/43/48/556184348.db2.gz USMBRCLLUOMEOR-NHCUHLMSSA-N 1 0 487.666 4.326 50 0 JIAARO Cc1cc(O)c([C@H](c2ccccc2)[NH+]2CCN(c3ccccn3)CC2)c(=O)n1Cc1ccccc1 ZINC000016993589 556197684 /nfs/dbraw/zinc/19/76/84/556197684.db2.gz VIHXWFYSHSUFCQ-NDEPHWFRSA-N 1 0 466.585 4.217 50 0 JIAARO C[NH+](C)[C@H](CNC(=O)CCc1nc2cc(Cl)ccc2n(Cc2ccccc2)c1=O)c1ccccc1 ZINC000013009762 556201304 /nfs/dbraw/zinc/20/13/04/556201304.db2.gz DEMRNCDDXWGUKH-AREMUKBSSA-N 1 0 489.019 4.450 50 0 JIAARO CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCC2([NH+](C)C)CCCCC2)c1 ZINC000013010481 556202913 /nfs/dbraw/zinc/20/29/13/556202913.db2.gz IWJKGPBZZCJYQP-UHFFFAOYSA-N 1 0 478.058 4.155 50 0 JIAARO CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)C[NH2+][C@@H](C)c2cccc(C(F)(F)F)c2)c1 ZINC000013031446 556227942 /nfs/dbraw/zinc/22/79/42/556227942.db2.gz RRMJIUAQZGKXMU-INIZCTEOSA-N 1 0 471.545 4.334 50 0 JIAARO Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)Nc4ccc(N5CC[NH+](C)CC5)cc4C)cc3C2=O)c1 ZINC000026567467 556257201 /nfs/dbraw/zinc/25/72/01/556257201.db2.gz XSBJFECXEYIKAK-UHFFFAOYSA-N 1 0 482.584 4.417 50 0 JIAARO COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NC[C@@H](c2ccccc2)[NH+]2CCCC2)cc1 ZINC000013069512 556266080 /nfs/dbraw/zinc/26/60/80/556266080.db2.gz SHDWYDYXXMHZFH-VWLOTQADSA-N 1 0 493.629 4.087 50 0 JIAARO Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCC3([NH+]4CCCCC4)CCCCC3)CC2)cc1C ZINC000017913149 556270930 /nfs/dbraw/zinc/27/09/30/556270930.db2.gz UQNJPHFNOCCABQ-UHFFFAOYSA-N 1 0 475.699 4.009 50 0 JIAARO CCOc1ccc([C@H]([NH2+]CC(=O)NC(=O)Nc2ccc3c(c2)OCCCO3)C(C)C)cc1OCC ZINC000027381270 556277732 /nfs/dbraw/zinc/27/77/32/556277732.db2.gz XLFQESBEAJGZCT-RUZDIDTESA-N 1 0 485.581 4.280 50 0 JIAARO Cc1sc2ncn(CCC(=O)NC[C@H](c3cccs3)[NH+]3CCC(C)CC3)c(=O)c2c1C ZINC000027575478 556299532 /nfs/dbraw/zinc/29/95/32/556299532.db2.gz KACBWLKQXHEYPZ-GOSISDBHSA-N 1 0 458.653 4.116 50 0 JIAARO CC(=O)Nc1ccc(C[NH+]2CCC(n3nccc3NC(=O)Nc3cccc(F)c3)CC2)cc1 ZINC000019226220 556336012 /nfs/dbraw/zinc/33/60/12/556336012.db2.gz UCLFODXBNUGKTE-UHFFFAOYSA-N 1 0 450.518 4.462 50 0 JIAARO CC[NH+]1CCN([C@H](CNC(=O)c2cc(-c3ccc(Br)cc3)on2)c2ccccc2)CC1 ZINC000019796749 556374620 /nfs/dbraw/zinc/37/46/20/556374620.db2.gz MVCYETIHHVNOIA-JOCHJYFZSA-N 1 0 483.410 4.213 50 0 JIAARO O=C(NC1CC[NH+](Cc2ccc(Cl)cc2)CC1)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1 ZINC000032781203 556494125 /nfs/dbraw/zinc/49/41/25/556494125.db2.gz CVMKCRZJMQIAQD-HXUWFJFHSA-N 1 0 455.002 4.365 50 0 JIAARO CC[NH+]1CCN(Cc2ccccc2CNC(=O)c2ccc(OCc3csc(C)n3)cc2)CC1 ZINC000032916036 556539975 /nfs/dbraw/zinc/53/99/75/556539975.db2.gz QKIHIOTWUUSRDN-UHFFFAOYSA-N 1 0 464.635 4.098 50 0 JIAARO C[NH+](C)[C@@H](CNC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1)c1ccccc1 ZINC000032945209 556560040 /nfs/dbraw/zinc/56/00/40/556560040.db2.gz NHKXQIMMWAABMJ-QFIPXVFZSA-N 1 0 497.020 4.202 50 0 JIAARO CCn1c(SCC(=O)Nc2ccc(C(=O)OCC[NH+](CC)CC)cc2)nnc1-c1cccs1 ZINC000032999878 563110237 /nfs/dbraw/zinc/11/02/37/563110237.db2.gz JCQIHPRQLHHBEE-UHFFFAOYSA-N 1 0 487.651 4.256 50 0 JIAARO CCNC(=O)c1cc2c(nc(N)nc2-c2cc(OCC[NH+]3CCCC3)c(Cl)cc2Cl)s1 ZINC000036966109 563130868 /nfs/dbraw/zinc/13/08/68/563130868.db2.gz WJUNQSYQHHIVFX-UHFFFAOYSA-N 1 0 480.421 4.472 50 0 in-vivo JIAARO COc1ccc(-c2c(C)nn3c2nc(C)cc3N2CC[NH+](Cc3ccccc3)CC2)cc1OC ZINC000054284515 563205885 /nfs/dbraw/zinc/20/58/85/563205885.db2.gz DQBIMMDGCPNLKL-UHFFFAOYSA-N 1 0 457.578 4.353 50 0 JIAARO COc1ccccc1/C=C1\Oc2ccc(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)cc2NC1=O ZINC000032983707 569606966 /nfs/dbraw/zinc/60/69/66/569606966.db2.gz PQWSXPXIBWTRLW-IMRQLAEWSA-N 1 0 483.568 4.462 50 0 JIAARO O=C(NCCCN1CCC([NH+]2CCCCC2)CC1)c1ccc2c(c1)NC(=O)/C(=C\c1ccccc1)O2 ZINC000032984085 569607315 /nfs/dbraw/zinc/60/73/15/569607315.db2.gz QJKCJSWHUKKFJH-NHFJDJAPSA-N 1 0 488.632 4.129 50 0 JIAARO Cc1ccc2c(c1)[C@]1(C(=O)N2)[N@@H+]2CCC[C@@H]2[C@@H](C(=O)c2cccs2)[C@]12C(=O)Nc1ccccc12 ZINC000061999510 569609919 /nfs/dbraw/zinc/60/99/19/569609919.db2.gz BEBJGIOVLZEART-GSHUMDDJSA-N 1 0 469.566 4.071 50 0 biogenic JIAARO C[C@@H](NC(=O)c1ccc(CNC(=O)c2cccs2)cc1)c1cc(F)ccc1N1CC[NH+](C)CC1 ZINC000062588328 569612217 /nfs/dbraw/zinc/61/22/17/569612217.db2.gz VHENCGQXGJGONX-GOSISDBHSA-N 1 0 480.609 4.060 50 0 JIAARO Cc1sc(-c2nc(-c3cccc(Cl)c3)no2)cc1S(=O)(=O)NCCC[NH+]1CCCC1 ZINC000064450517 569617109 /nfs/dbraw/zinc/61/71/09/569617109.db2.gz XQKILICEBPNMMB-UHFFFAOYSA-N 1 0 467.016 4.191 50 0 JIAARO CCn1c2c(C(=O)Nc3ccc(F)c(Cl)c3)cnn2c(=O)c2c1CC[N@H+](Cc1ccccc1)C2 ZINC000064835964 569636680 /nfs/dbraw/zinc/63/66/80/569636680.db2.gz DACMRUQPGMDIPR-UHFFFAOYSA-N 1 0 479.943 4.119 50 0 JIAARO CCn1cc(C[NH+]2CCC(C(=O)NCc3cc(OC)ccc3OC)CC2)c2cc(OC)ccc21 ZINC000065060019 569655145 /nfs/dbraw/zinc/65/51/45/569655145.db2.gz DNWRYCSALGSJSU-UHFFFAOYSA-N 1 0 465.594 4.215 50 0 JIAARO CCOc1ccc(CNC(=O)C2CC[NH+](Cc3cn(C)c4ccc(OC)cc34)CC2)cc1OC ZINC000065060042 569655232 /nfs/dbraw/zinc/65/52/32/569655232.db2.gz DYYPWHNYYZPEBR-UHFFFAOYSA-N 1 0 465.594 4.123 50 0 JIAARO CC(C)[NH+]1CCN(C(=O)C2CCN(c3ncccc3-c3nc(-c4cccc(Cl)c4)no3)CC2)CC1 ZINC000065130697 569667316 /nfs/dbraw/zinc/66/73/16/569667316.db2.gz CDKDZENKSVOTBM-UHFFFAOYSA-N 1 0 495.027 4.221 50 0 JIAARO Cc1cccc(Cn2c(C[NH+]3CCC(C(=O)NCCCN4CCOCC4)CC3)cc3ccccc32)c1 ZINC000065314989 569672621 /nfs/dbraw/zinc/67/26/21/569672621.db2.gz HHYWUMAYKNQBRC-UHFFFAOYSA-N 1 0 488.676 4.049 50 0 JIAARO Cc1ccc(C[N@@H+]2CCCN(CN3C(=O)N[C@](Cc4ccccc4)(c4ccccc4)C3=O)CC2)cc1 ZINC000035279148 569679390 /nfs/dbraw/zinc/67/93/90/569679390.db2.gz IPHGGSLTPAMHEA-SSEXGKCCSA-N 1 0 482.628 4.150 50 0 JIAARO CC[NH+]1CCC2(CC1)N=C(SCC(=O)Nc1ccc(F)cc1)C(c1ccc(OC)cc1)=N2 ZINC000035372699 569683105 /nfs/dbraw/zinc/68/31/05/569683105.db2.gz VQVQSXBFCULKPR-UHFFFAOYSA-N 1 0 454.571 4.219 50 0 JIAARO CC[NH+]1CCC2(CC1)N=C(SCC(=O)Nc1ccc(OC)c(OC)c1)C(c1ccccc1)=N2 ZINC000035372906 569683250 /nfs/dbraw/zinc/68/32/50/569683250.db2.gz MQCYHOPFVBVBGY-UHFFFAOYSA-N 1 0 466.607 4.089 50 0 JIAARO CC[NH+]1CCC2(CC1)N=C(SCC(=O)Nc1cc(OC)ccc1OC)C(c1ccccc1)=N2 ZINC000035372922 569683442 /nfs/dbraw/zinc/68/34/42/569683442.db2.gz ZLCVRNYMCXOSPC-UHFFFAOYSA-N 1 0 466.607 4.089 50 0 JIAARO COc1cc(NC(=O)CSC2=NC3(CC[NH+](C)CC3)N=C2c2ccc(Cl)cc2)cc(OC)c1 ZINC000035372959 569683549 /nfs/dbraw/zinc/68/35/49/569683549.db2.gz VAXYRWSRIIVNIK-UHFFFAOYSA-N 1 0 487.025 4.352 50 0 JIAARO C[C@]12CCC(=O)N1c1ccccc1C(=O)N2CCCC(=O)NCc1ccc(C[NH+]2CCCCC2)cc1 ZINC000068705199 569691713 /nfs/dbraw/zinc/69/17/13/569691713.db2.gz RIBVVKMCOBCMSE-GDLZYMKVSA-N 1 0 488.632 4.068 50 0 JIAARO CCC[C@H](NC(=O)c1ccc(N2CC[NH+](C(C)C)CC2)cc1)C(=O)Nc1cccc(N2CCCC2)c1 ZINC000068837126 569692450 /nfs/dbraw/zinc/69/24/50/569692450.db2.gz HKBSALWKHQFDBO-MHZLTWQESA-N 1 0 491.680 4.354 50 0 JIAARO C[C@H]1CCC[N@H+](Cc2ccc(CNC(=O)C3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)cc2)C1 ZINC000069615360 569693472 /nfs/dbraw/zinc/69/34/72/569693472.db2.gz LXNKZTMENONOPL-UWUFYVNFSA-N 1 0 495.689 4.247 50 0 JIAARO C[C@@H]1CCC[N@H+](Cc2ccc(CNC(=O)Cc3csc(NC(=O)Cc4cccs4)n3)cc2)C1 ZINC000069615430 569693489 /nfs/dbraw/zinc/69/34/89/569693489.db2.gz MRQXJKUGBKBBAQ-GOSISDBHSA-N 1 0 482.675 4.477 50 0 JIAARO Cc1cccc(-c2cnc(N3CCC(C(=O)NC4CC[NH+](Cc5ccccc5)CC4)CC3)nc2)c1 ZINC000035455216 569697693 /nfs/dbraw/zinc/69/76/93/569697693.db2.gz VHJMCVCXSPLXNQ-UHFFFAOYSA-N 1 0 469.633 4.449 50 0 JIAARO COc1cc(NC(=O)CN2CCC[C@@H]2[C@@H]2CCC[N@@H+]2Cc2ccccc2)c(OC)cc1Cl ZINC000071792462 569698547 /nfs/dbraw/zinc/69/85/47/569698547.db2.gz HEAOYAYVMKWMSK-FCHUYYIVSA-N 1 0 458.002 4.425 50 0 JIAARO C[C@H](NC(=O)c1ccc(Br)s1)C(=O)NCc1ccc(C[NH+]2CCCCCC2)cc1 ZINC000071842684 569698925 /nfs/dbraw/zinc/69/89/25/569698925.db2.gz UQOVKFRRZCRPMF-INIZCTEOSA-N 1 0 478.456 4.321 50 0 JIAARO C[NH+](C)CCN(Cc1ccccc1F)S(=O)(=O)c1ccc(Br)cc1Br ZINC000071972629 569699398 /nfs/dbraw/zinc/69/93/98/569699398.db2.gz ADDQUKONPLLTEW-UHFFFAOYSA-N 1 0 494.224 4.103 50 0 JIAARO CCN1CCN(C(=O)C2CC[NH+](Cc3cc4ccccc4n3Cc3cccc(F)c3)CC2)CC1 ZINC000035561577 569704557 /nfs/dbraw/zinc/70/45/57/569704557.db2.gz SQDWEEOFBOGTOZ-UHFFFAOYSA-N 1 0 462.613 4.205 50 0 JIAARO Cc1cccc(Cl)c1S(=O)(=O)Oc1cccc(CN(CC[NH+](C)C)C(=O)NC(C)(C)C)c1 ZINC000085405099 569710276 /nfs/dbraw/zinc/71/02/76/569710276.db2.gz WSJLVOJADAUBMR-UHFFFAOYSA-N 1 0 482.046 4.288 50 0 JIAARO O=C(NCc1ccncc1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@@H]12 ZINC000035871427 569718712 /nfs/dbraw/zinc/71/87/12/569718712.db2.gz LSNMGCOHUAYBRJ-ZCYQVOJMSA-N 1 0 498.524 4.419 50 0 JIAARO O=C(NCC1([NH+]2CCCCC2)CCCCC1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000089793313 569719796 /nfs/dbraw/zinc/71/97/96/569719796.db2.gz ARNXHZVMPZRISD-UHFFFAOYSA-N 1 0 482.090 4.046 50 0 JIAARO COCCC[NH+]1CCN(c2nnc3n2-c2ccc(Cl)cc2C(c2ccccc2Cl)=NC3)CC1 ZINC000095864076 569729269 /nfs/dbraw/zinc/72/92/69/569729269.db2.gz HOVCBFYVGKSMQH-UHFFFAOYSA-N 1 0 485.419 4.084 50 0 JIAARO CC[NH+]1CCN(c2cc(C(C)(C)C)nc(SCc3ccc(C(=O)NC4CC4)cc3)n2)CC1 ZINC000095925576 569730180 /nfs/dbraw/zinc/73/01/80/569730180.db2.gz YHXCCIUNLPFWPG-UHFFFAOYSA-N 1 0 453.656 4.101 50 0 JIAARO COCC(=O)N(CC(C)C)C[C@H]1C[N@H+](Cc2ccc(F)c(F)c2)C[C@@H]1c1cccc(OC)c1 ZINC000037276315 569782211 /nfs/dbraw/zinc/78/22/11/569782211.db2.gz NWQJAMHPFZQESU-FYYLOGMGSA-N 1 0 460.565 4.320 50 0 JIAARO CC(C)[NH+]1CCN(c2nc3nn(Cc4ccccc4)c(N)c3c(-c3ccc(F)c(Cl)c3)n2)CC1 ZINC000037376722 569784328 /nfs/dbraw/zinc/78/43/28/569784328.db2.gz CDAYVFVXODYBMN-UHFFFAOYSA-N 1 0 479.991 4.447 50 0 JIAARO COc1cccc(N2CC[NH+](Cc3coc(=O)c(C[NH+]4CCC(c5ccccc5)CC4)c3[O-])CC2)c1 ZINC000101408861 569797071 /nfs/dbraw/zinc/79/70/71/569797071.db2.gz WLYGYFZEHFHUOJ-UHFFFAOYSA-N 1 0 489.616 4.056 50 0 JIAARO Cc1cc(Nc2cc(NC3CC[NH+](C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1 ZINC000038339194 569801353 /nfs/dbraw/zinc/80/13/53/569801353.db2.gz JRUNLHYVTPCJHS-UHFFFAOYSA-N 1 0 478.626 4.258 50 0 JIAARO CC[NH+](CC)[C@H](CNC(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1)c1ccsc1 ZINC000040089504 569815933 /nfs/dbraw/zinc/81/59/33/569815933.db2.gz JUYLTHWTUZNFHE-PGRDOPGGSA-N 1 0 463.669 4.124 50 0 JIAARO Cc1ccc(-n2cnnc2SCC(=O)NC[C@H](C(C)C)[NH+]2CCC(C)CC2)cc1Cl ZINC000040090778 569816106 /nfs/dbraw/zinc/81/61/06/569816106.db2.gz DEUSQRHYZXGOBJ-HXUWFJFHSA-N 1 0 450.052 4.194 50 0 JIAARO Cc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=C3SC=C(CC(=O)N4CC[C@@H]([NH+](C)C)C4)N32)cc1 ZINC000103297688 569834448 /nfs/dbraw/zinc/83/44/48/569834448.db2.gz DZYMZLJZLYGXOM-HYBUGGRVSA-N 1 0 482.650 4.074 50 0 JIAARO CC(C)[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C[C@H](O)COC(C)(C)C ZINC000105004484 569849972 /nfs/dbraw/zinc/84/99/72/569849972.db2.gz UDJULOJWXUQQCD-NZQKXSOJSA-N 1 0 492.657 4.278 50 0 JIAARO Cc1ccc(NC(=O)NC[C@H]2CCC[N@@H+]([C@H](C)C(=O)NC34CC5CC(CC(C5)C3)C4)C2)cc1 ZINC000106531959 569854246 /nfs/dbraw/zinc/85/42/46/569854246.db2.gz CHADOWLPNHLXKW-FFRKRMJDSA-N 1 0 452.643 4.302 50 0 JIAARO Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@H]2[C@H]2CCC[N@@H+]21 ZINC000107175093 569856261 /nfs/dbraw/zinc/85/62/61/569856261.db2.gz LFTONDLZUNVIIA-OETAKHSWSA-N 1 0 470.356 4.041 50 0 JIAARO Cc1cccc(OC[C@@H]2c3ccsc3CCN2C(=O)C[N@@H+](C[C@@H](O)COC(C)C)C(C)C)c1 ZINC000169680133 569870216 /nfs/dbraw/zinc/87/02/16/569870216.db2.gz JQUBCUSRDNTMFA-ZJSXRUAMSA-N 1 0 474.667 4.058 50 0 JIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1cc2n(n1)C[C@@H](c1ccc(Cl)cc1)OC2 ZINC000169759698 569872356 /nfs/dbraw/zinc/87/23/56/569872356.db2.gz FZLMYGXYLCXXMP-DEOSSOPVSA-N 1 0 450.970 4.202 50 0 JIAARO Cc1cc(Cl)cc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@@H]2[C@@H]2CCCN21 ZINC000227065531 570039892 /nfs/dbraw/zinc/03/98/92/570039892.db2.gz HOXQVKPXIPYTRW-YDLHNXBPSA-N 1 0 470.356 4.041 50 0 JIAARO O=C(c1nn2c(c1Br)N[C@H](c1ccccc1)C[C@H]2C(F)(F)F)N1CC[N@@H+]2CCC[C@H]2C1 ZINC000245241193 570058392 /nfs/dbraw/zinc/05/83/92/570058392.db2.gz YSDCQNVXTAGNPT-JYJNAYRXSA-N 1 0 498.347 4.226 50 0 JIAARO CCCC(=O)OC[C@@H](O)C[N@H+](CCCOC)Cc1c(-c2ccccc2)noc1N1CCCC[C@H]1C ZINC000245325968 570064469 /nfs/dbraw/zinc/06/44/69/570064469.db2.gz CEUSGVDIUWEPMM-GGAORHGYSA-N 1 0 487.641 4.263 50 0 JIAARO CC(C)n1c2ccccc2nc1C[N@@H+]1CCC[C@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)C1 ZINC000248028636 570073021 /nfs/dbraw/zinc/07/30/21/570073021.db2.gz WVUGDFUNZXJIFI-NRFANRHFSA-N 1 0 463.601 4.317 50 0 JIAARO Cn1c2ccccc2nc1C[N@@H+]1CCC[C@@H](C(=O)N2CCN(c3cccc(Cl)c3Cl)CC2)C1 ZINC000248092755 570073990 /nfs/dbraw/zinc/07/39/90/570073990.db2.gz VYXATZLESLLURP-GOSISDBHSA-N 1 0 486.447 4.441 50 0 JIAARO Cc1ccc(N2CCN(C(=O)[C@H]3CCC[N@@H+](Cc4nc5ccccc5n4C(C)C)C3)CC2)cc1 ZINC000248134505 570075109 /nfs/dbraw/zinc/07/51/09/570075109.db2.gz YQTPRNMFWCXXCV-QHCPKHFHSA-N 1 0 459.638 4.486 50 0 JIAARO CCn1c(C[N@@H+]2CCC[C@H](C(=O)N3CCN(c4ccc(C)c(C)c4)CC3)C2)nc2ccccc21 ZINC000249691188 570078527 /nfs/dbraw/zinc/07/85/27/570078527.db2.gz LHDGUAIEUFSZOP-QHCPKHFHSA-N 1 0 459.638 4.234 50 0 JIAARO O=C(Nc1nc2c(s1)C(=O)C[C@@H](C(=O)NCC1([NH+]3CCCCC3)CCCC1)C2)c1cccs1 ZINC000299769769 570175653 /nfs/dbraw/zinc/17/56/53/570175653.db2.gz PZDBJNBUFFVOJU-INIZCTEOSA-N 1 0 486.663 4.117 50 0 JIAARO COc1cc(OC)c(CNc2nc(C)c(-c3ccn(C[C@H]4CCC[N@H+](C)C4)n3)s2)c(OC)c1 ZINC000299795021 570177197 /nfs/dbraw/zinc/17/71/97/570177197.db2.gz MAUVJDLGPORRRA-KRWDZBQOSA-N 1 0 471.627 4.295 50 0 JIAARO CCC[NH+](CCC)CCNC(=O)c1ccc(CS(=O)(=O)c2c(Cl)cccc2Cl)o1 ZINC000003063867 194223022 /nfs/dbraw/zinc/22/30/22/194223022.db2.gz LYAQJQXCYGGRDJ-UHFFFAOYSA-N 1 0 461.411 4.412 50 0 JIAARO Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)c2)c(C)c1 ZINC000003204340 194238694 /nfs/dbraw/zinc/23/86/94/194238694.db2.gz YNBSSBNRDINQBO-UHFFFAOYSA-N 1 0 477.630 4.499 50 0 JIAARO CC[NH+](CC)CCCNC(=O)[C@@]1(O)c2ccccc2NC(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000003665836 194356545 /nfs/dbraw/zinc/35/65/45/194356545.db2.gz XFYZPTZOFPAMOE-QFIPXVFZSA-N 1 0 465.381 4.039 50 0 JIAARO CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@@H+]1CC1CC1)[C@H]2O5 ZINC000004097450 194377045 /nfs/dbraw/zinc/37/70/45/194377045.db2.gz RMRJXGBAOAMLHD-LDFHUFRKSA-N 1 0 467.650 4.414 50 0 in-vitro JIAARO CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCc2ccccc2C[NH+]2CCCC2)c1 ZINC000009640885 194845120 /nfs/dbraw/zinc/84/51/20/194845120.db2.gz FCKCXXFANYBLIU-UHFFFAOYSA-N 1 0 463.603 4.038 50 0 JIAARO Cc1ccc(C)c(S(=O)(=O)Nc2cccc(C(=O)NCc3ccccc3C[NH+](C)C)c2)c1 ZINC000009917334 195022993 /nfs/dbraw/zinc/02/29/93/195022993.db2.gz BJCOYDDYJRCHAJ-UHFFFAOYSA-N 1 0 451.592 4.096 50 0 JIAARO CC[NH+](CC)CCCNC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1ccc(SC)cc1 ZINC000009936575 195027965 /nfs/dbraw/zinc/02/79/65/195027965.db2.gz NENCZCIXBDPDPF-JWQCQUIFSA-N 1 0 499.677 4.184 50 0 JIAARO Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC[C@@H](c3ccccc3)[NH+](C)C)cc2)cc1C ZINC000012605096 195050053 /nfs/dbraw/zinc/05/00/53/195050053.db2.gz LLVNQTRRBWKRLG-DEOSSOPVSA-N 1 0 451.592 4.137 50 0 JIAARO CC(C)[NH+](CCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nc2ccccc2c1=O)C(C)C ZINC000012608090 195052789 /nfs/dbraw/zinc/05/27/89/195052789.db2.gz KZSCATVFRKANJE-UHFFFAOYSA-N 1 0 481.666 4.312 50 0 JIAARO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccc(C(C)C)cc2)CC1 ZINC000012608732 195052961 /nfs/dbraw/zinc/05/29/61/195052961.db2.gz KGSZUNKVSJJHSG-UHFFFAOYSA-N 1 0 498.693 4.379 50 0 JIAARO COc1ccc([C@@H](CNC(=O)CSc2nncn2-c2ccc(C)c(Cl)c2)[NH+]2CCCC2)cc1 ZINC000012643058 195072424 /nfs/dbraw/zinc/07/24/24/195072424.db2.gz FXFOUSNCHSDVHA-JOCHJYFZSA-N 1 0 486.041 4.283 50 0 JIAARO Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1C[NH2+]C[C@@H](c1cccs1)c1c[nH]c2ccccc21 ZINC000012690104 195087972 /nfs/dbraw/zinc/08/79/72/195087972.db2.gz GBZZSTZJKDGCEJ-PGRDOPGGSA-N 1 0 468.648 4.324 50 0 JIAARO COc1cccc([C@H](CNC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccs2)[NH+]2CCCC2)c1 ZINC000012769473 195116440 /nfs/dbraw/zinc/11/64/40/195116440.db2.gz JYSOTSZHYCITSS-ZEQRLZLVSA-N 1 0 477.630 4.051 50 0 JIAARO COc1ccccc1[C@@H](CNC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)[NH+]1CCCC1 ZINC000012770440 195117287 /nfs/dbraw/zinc/11/72/87/195117287.db2.gz YFRVTCNTHQBLCT-HSZRJFAPSA-N 1 0 470.013 4.154 50 0 JIAARO COc1ccccc1[C@H](CNC(=O)Cn1cnc2scc(-c3cccs3)c2c1=O)[NH+]1CCCC1 ZINC000012773430 195119238 /nfs/dbraw/zinc/11/92/38/195119238.db2.gz MBGQDAYHYVWINC-IBGZPJMESA-N 1 0 494.642 4.148 50 0 JIAARO CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)C[NH2+][C@@H](C)c2cccc3ccccc32)c1 ZINC000012884942 195170201 /nfs/dbraw/zinc/17/02/01/195170201.db2.gz TXXKGYHBTYNMFC-IBGZPJMESA-N 1 0 453.608 4.468 50 0 JIAARO O=C(CCCc1cn(C[NH+]2CCN(c3cccc(Cl)c3)CC2)c2ccccc12)N1CCOCC1 ZINC000020648933 195195584 /nfs/dbraw/zinc/19/55/84/195195584.db2.gz GMRAHEIKAKPMCC-UHFFFAOYSA-N 1 0 481.040 4.256 50 0 JIAARO COc1ccc(CN2C(=O)c3ccccc3[C@@H]2C(=O)NCCC[N@H+]2[C@H](C)CCC[C@@H]2C)c(OC)c1 ZINC000020686646 195205127 /nfs/dbraw/zinc/20/51/27/195205127.db2.gz GAEUXUJBHLYWBJ-BVFVYWQFSA-N 1 0 479.621 4.170 50 0 JIAARO COc1ccc(CN2C(=O)c3ccccc3[C@H]2C(=O)NCCC[N@H+]2[C@H](C)CCC[C@@H]2C)c(OC)c1 ZINC000020686651 195205145 /nfs/dbraw/zinc/20/51/45/195205145.db2.gz GAEUXUJBHLYWBJ-UNVFRBQDSA-N 1 0 479.621 4.170 50 0 JIAARO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)CN1C(=O)/C(=C\c2cccc(F)c2)Oc2ccccc21 ZINC000020730669 195209908 /nfs/dbraw/zinc/20/99/08/195209908.db2.gz POLGTGNIOQIANM-BOJFNEGLSA-N 1 0 465.569 4.363 50 0 JIAARO Cc1ccccc1-c1ccc(C[N@H+]2CCc3nnc([C@@H](C)NC(=O)c4ccco4)n3CC2)cc1 ZINC000020779206 195224351 /nfs/dbraw/zinc/22/43/51/195224351.db2.gz XHAVYKSRSRHVKH-HXUWFJFHSA-N 1 0 455.562 4.396 50 0 JIAARO COCCCn1cnc2sc3c(c2c1=O)CC[C@@H]([NH2+]Cc1cccc(OC(F)(F)F)c1)C3 ZINC000020779152 195224403 /nfs/dbraw/zinc/22/44/03/195224403.db2.gz BEQVQMHKGAZZSO-OAHLLOKOSA-N 1 0 467.513 4.040 50 0 JIAARO CSc1ccc(C[C@@]2(CCC(=O)N3CC[NH+]([C@@H]4CCc5ccccc5C4)CC3)CCC(=O)N2)cc1 ZINC000020782829 195224983 /nfs/dbraw/zinc/22/49/83/195224983.db2.gz MRTWUVZRNMPVHK-IRPSRAIASA-N 1 0 491.701 4.082 50 0 JIAARO CNC(=O)[C@@H]1C[C@@H]([NH2+]Cc2cccc(OCc3ccccc3)c2)CN1Cc1cccc(Cl)c1 ZINC000020912314 195245844 /nfs/dbraw/zinc/24/58/44/195245844.db2.gz YTIWGULFWUVCJY-RSXGOPAZSA-N 1 0 464.009 4.398 50 0 JIAARO CC(C)Cn1cc(NC(=O)NCCCN2CCC([NH+]3CCCCC3)CC2)c2ccccc2c1=O ZINC000020941487 195255619 /nfs/dbraw/zinc/25/56/19/195255619.db2.gz CGHQDYKPJDLBBA-UHFFFAOYSA-N 1 0 467.658 4.119 50 0 JIAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)C1CCN(C(=O)c2ccc(-n3ccc4ccccc43)s2)CC1 ZINC000020986257 195260779 /nfs/dbraw/zinc/26/07/79/195260779.db2.gz FOKJAQUBNRGZKG-OAQYLSRUSA-N 1 0 464.635 4.145 50 0 JIAARO C[C@H]1C[C@H](C)C[NH+](CCCNC(=O)c2cc3c(s2)-c2ccc(Cl)cc2S(=O)(=O)C3)C1 ZINC000021166690 195288841 /nfs/dbraw/zinc/28/88/41/195288841.db2.gz HHEKFEMUMSSHGT-GJZGRUSLSA-N 1 0 467.056 4.454 50 0 JIAARO COc1ccc(NC(=O)COc2ccc(C(=O)NCC3([NH+](C)C)CCCCCC3)cc2OC)cc1 ZINC000021200601 195291556 /nfs/dbraw/zinc/29/15/56/195291556.db2.gz OUEFRNATFGCNFU-UHFFFAOYSA-N 1 0 483.609 4.106 50 0 JIAARO O=C(NCCC[NH+]1CCC(Cc2ccccc2)CC1)c1ccc2c(c1)NC(=O)[C@@H]1CCCCN21 ZINC000021938322 195337753 /nfs/dbraw/zinc/33/77/53/195337753.db2.gz HZBLRBWTEGRJPN-SANMLTNESA-N 1 0 460.622 4.072 50 0 JIAARO C[C@@H]1C[C@@H](C)C[NH+](C(C)(C)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)C1 ZINC000058392755 195378999 /nfs/dbraw/zinc/37/89/99/195378999.db2.gz PGOQKRSGGUXBSO-DNVFCKCGSA-N 1 0 480.678 4.443 50 0 JIAARO C[C@H](Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000058160760 195368879 /nfs/dbraw/zinc/36/88/79/195368879.db2.gz OETUQBCZXHXQLC-NRFANRHFSA-N 1 0 472.589 4.219 50 0 JIAARO CC(C)Cn1nc(C(=O)N(C)C)c2c1CC[C@H]([NH+]1CCC(O)(c3cccc(C(F)(F)F)c3)CC1)C2 ZINC000014747566 519532150 /nfs/dbraw/zinc/53/21/50/519532150.db2.gz DFDMUHDEDSQYKD-FQEVSTJZSA-N 1 0 492.586 4.101 50 0 JIAARO CC(C)[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C[C@@H](O)COC(C)(C)C ZINC000036309771 519635916 /nfs/dbraw/zinc/63/59/16/519635916.db2.gz UDJULOJWXUQQCD-OFNKIYASSA-N 1 0 492.657 4.278 50 0 JIAARO CC(C)CN(C)C(=O)c1cn(C2CCCC2)cc(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)c1=O ZINC000012456725 519708619 /nfs/dbraw/zinc/70/86/19/519708619.db2.gz MRRNPYDEWLUQBR-UHFFFAOYSA-N 1 0 492.664 4.086 50 0 JIAARO CCN(CC)C(=O)[C@@H]1CCC[N@H+](Cc2ccc3c(c2)CN(Cc2cccc(OC)c2OC)CCO3)C1 ZINC000014882807 520526533 /nfs/dbraw/zinc/52/65/33/520526533.db2.gz WKEGTOOXNMNABS-XMMPIXPASA-N 1 0 495.664 4.179 50 0 JIAARO CCN(CC)C(=O)[C@@H]1CCC[N@H+](Cc2ccc3c(n2)sc(C(=O)OC)c3NC(=O)c2ccoc2)C1 ZINC000014993643 520527621 /nfs/dbraw/zinc/52/76/21/520527621.db2.gz MBTMHTWFKXMQLO-MRXNPFEDSA-N 1 0 498.605 4.009 50 0 JIAARO CCC[C@@H](NC(=O)c1ccc(N2CC[NH+](C(C)C)CC2)cc1)C(=O)Nc1cccc(N2CCCC2)c1 ZINC000068837127 520752318 /nfs/dbraw/zinc/75/23/18/520752318.db2.gz HKBSALWKHQFDBO-HHHXNRCGSA-N 1 0 491.680 4.354 50 0 JIAARO CC[NH+](CC)[C@H]1CCN(C(=O)c2cnn(-c3nccc(-c4cc(C)sc4C)n3)c2C2CC2)C1 ZINC000020256694 520872001 /nfs/dbraw/zinc/87/20/01/520872001.db2.gz QKDJPSHHDDBKGG-IBGZPJMESA-N 1 0 464.639 4.441 50 0 JIAARO CCOC(=O)N1CCC([N@@H+]2CCC[C@@H](CCC(=O)Nc3ccc(OC)c(Cl)c3)C2)CC1 ZINC000012387565 520923395 /nfs/dbraw/zinc/92/33/95/520923395.db2.gz KSXFTKWYPRYRGB-KRWDZBQOSA-N 1 0 451.995 4.400 50 0 JIAARO CC1CCC(NC(=O)[C@@]2(C)Cn3c4ccoc4cc3C(=O)N2CCC[NH+]2CCCCC2)CC1 ZINC000021811094 520951746 /nfs/dbraw/zinc/95/17/46/520951746.db2.gz VQSGKXQYOMYEEN-XYVRPBRGSA-N 1 0 454.615 4.020 50 0 JIAARO CC1CCC(NC(=O)[C@]2(C)Cn3c4ccccc4nc3C(=O)N2CCC[NH+]2C[C@H](C)C[C@@H](C)C2)CC1 ZINC000033249208 520951861 /nfs/dbraw/zinc/95/18/61/520951861.db2.gz CUGWCVNIWMPABB-WRCODXQZSA-N 1 0 493.696 4.314 50 0 JIAARO CCOc1ccc(NC(=O)N2CCC[C@H](c3cccc(C(=O)NCC[NH+]4CCCC4)c3)C2)cc1 ZINC000033035231 521086394 /nfs/dbraw/zinc/08/63/94/521086394.db2.gz SUGYCGQJPJMMDH-QHCPKHFHSA-N 1 0 464.610 4.322 50 0 JIAARO CCC[C@]1(C2CC[NH+](Cc3ccc(CC(C)C)cc3)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O ZINC000012206777 521314668 /nfs/dbraw/zinc/31/46/68/521314668.db2.gz UWIPXBMPSCMHQA-SHQCIBLASA-N 1 0 455.643 4.367 50 0 JIAARO CCOC(=O)c1c(C)c(CCC(=O)NCC2CC[NH+](Cc3ccc(Cl)cc3)CC2)n(C)c1C ZINC000064970592 521392264 /nfs/dbraw/zinc/39/22/64/521392264.db2.gz BTTURRQLWVJOFI-UHFFFAOYSA-N 1 0 474.045 4.433 50 0 JIAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1C)C[C@@H](O)COC(C)C ZINC000036309222 521537717 /nfs/dbraw/zinc/53/77/17/521537717.db2.gz JQUDEFAMVSQVAS-GGAORHGYSA-N 1 0 474.667 4.059 50 0 JIAARO CCOC(=O)c1sc2nc(C)nc(N3CC[NH+](CCSc4ccccc4)CC3)c2c1C ZINC000040135239 521619016 /nfs/dbraw/zinc/61/90/16/521619016.db2.gz JARDOHAGKVBMOR-UHFFFAOYSA-N 1 0 456.637 4.399 50 0 JIAARO CCCn1c(C[NH2+][C@@H](C)c2ccc3c(c2)CCCC3)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000012520388 521628874 /nfs/dbraw/zinc/62/88/74/521628874.db2.gz DUDHHVCVRFSPQS-FQEVSTJZSA-N 1 0 496.677 4.197 50 0 JIAARO CCN1CCN(C(=O)c2ccc(N3CCC([N@@H+]4CCC[C@@H](OCc5ccccc5)C4)CC3)cc2)CC1 ZINC000012213853 521669724 /nfs/dbraw/zinc/66/97/24/521669724.db2.gz KOKZWNZLXVZWQM-GDLZYMKVSA-N 1 0 490.692 4.114 50 0 JIAARO CC[N@@H+]1CCc2c(sc(-n3cccc3)c2[C@H](CCC(C)C)NC(=O)NCCC(=O)OC)C1 ZINC000008619117 521724579 /nfs/dbraw/zinc/72/45/79/521724579.db2.gz OCCFPJXCBAFACZ-IBGZPJMESA-N 1 0 460.644 4.256 50 0 JIAARO COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CC[N@H+](Cc1ccc3cccnc3c1)CC2 ZINC000014883440 521773785 /nfs/dbraw/zinc/77/37/85/521773785.db2.gz WTCXYESPWTXEIX-UHFFFAOYSA-N 1 0 497.595 4.253 50 0 JIAARO CC[C@@H](C(=O)NCCCN1CC[NH+](CCCNC(=O)[C@H](CC)c2ccccc2)CC1)c1ccccc1 ZINC000022751119 521838465 /nfs/dbraw/zinc/83/84/65/521838465.db2.gz MUXHSGCCCVGNQG-VSGBNLITSA-N 1 0 492.708 4.004 50 0 JIAARO COC(=O)c1ccc(C[NH2+]CC[C@@H]2CCC(=O)N2CCc2c(C)[nH]c3c2cc(F)cc3F)cc1 ZINC000014996439 522031512 /nfs/dbraw/zinc/03/15/12/522031512.db2.gz UACJWGGSNHJKDL-FQEVSTJZSA-N 1 0 469.532 4.255 50 0 JIAARO C[N@H+](CCNC(=O)c1cccc(NC(=O)c2nnc(COc3ccccc3)s2)c1)C1CCCCC1 ZINC000033027270 522861314 /nfs/dbraw/zinc/86/13/14/522861314.db2.gz MYDGQISWMRPNLF-UHFFFAOYSA-N 1 0 493.633 4.364 50 0 JIAARO 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COc1ccc(C[NH+]2CCC3(CC2)C(=O)N(Cc2ccccc2)C(=O)N3CCc2ccccc2)cc1O ZINC000014535004 524025371 /nfs/dbraw/zinc/02/53/71/524025371.db2.gz IIMPUGGREIYCON-UHFFFAOYSA-N 1 0 499.611 4.443 50 0 JIAARO C[NH+](C)CCCN(C(=O)CCn1ncc(=O)c2ccccc21)C(c1ccccc1)c1ccccc1 ZINC000083850990 524053271 /nfs/dbraw/zinc/05/32/71/524053271.db2.gz UKRQNBAZFDAXFX-UHFFFAOYSA-N 1 0 468.601 4.357 50 0 JIAARO COc1ccc(CSc2nccc3c2ccn3CC(=O)NCC[NH+]2CCCCCC2)cc1 ZINC000033172290 524128237 /nfs/dbraw/zinc/12/82/37/524128237.db2.gz LPZJAJRYAOKIKT-UHFFFAOYSA-N 1 0 452.624 4.329 50 0 JIAARO Cc1ccc(C[NH+]2CCC(CNC(=O)C3CCN(c4ccc(N5CCCCC5)nn4)CC3)CC2)cc1 ZINC000033256197 524438161 /nfs/dbraw/zinc/43/81/61/524438161.db2.gz MMXQPUWMXMZLKH-UHFFFAOYSA-N 1 0 490.696 4.020 50 0 JIAARO Cc1cc(C)n(CCCn2cnc3sc4c(c3c2=O)CC[C@@H]([NH2+]Cc2cccc(F)c2)C4)n1 ZINC000020450069 524525653 /nfs/dbraw/zinc/52/56/53/524525653.db2.gz KQCRALGMUDWOAI-HXUWFJFHSA-N 1 0 465.598 4.148 50 0 JIAARO Cc1cccc(NS(=O)(=O)c2ccc(C(=O)NC[C@@H](c3cccs3)[NH+](C)C)cc2)c1C ZINC000021763062 524690141 /nfs/dbraw/zinc/69/01/41/524690141.db2.gz LTPQAAKBSMOPNA-NRFANRHFSA-N 1 0 457.621 4.198 50 0 JIAARO Cc1cc2nc(C)c(=O)n(CC(=O)NCC3CC[NH+](Cc4ccc(Cl)cc4)CC3)c2cc1C ZINC000033254826 525670720 /nfs/dbraw/zinc/67/07/20/525670720.db2.gz ABGJPAMBCNUORY-UHFFFAOYSA-N 1 0 467.013 4.004 50 0 JIAARO Cc1ccsc1C[NH+]1CCC2(CC1)C(=O)N(Cc1cccnc1)C(=O)N2CCc1ccccc1 ZINC000014745600 525844055 /nfs/dbraw/zinc/84/40/55/525844055.db2.gz MVJQDNMFEYEDII-UHFFFAOYSA-N 1 0 474.630 4.493 50 0 JIAARO Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CC[N@@H+]5CCC[C@@H]5C4)c(Cl)c3N2)cc1 ZINC000022579722 525853361 /nfs/dbraw/zinc/85/33/61/525853361.db2.gz QJNWUPKMMKZQKJ-IXDOHACOSA-N 1 0 467.923 4.425 50 0 JIAARO COc1cccc(C[C@H](C2CC[NH+](Cc3ccc(O)cc3)CC2)N(C)C(=O)c2ccccn2)c1 ZINC000014993650 526077420 /nfs/dbraw/zinc/07/74/20/526077420.db2.gz DLZKDGBACIVDEN-HHHXNRCGSA-N 1 0 459.590 4.391 50 0 JIAARO Cc1ccc2c(c1)N(C(=O)N1CCC(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)CC1)C[C@H](C)O2 ZINC000020489335 526168842 /nfs/dbraw/zinc/16/88/42/526168842.db2.gz KRJIMEMJFNGZFZ-QFIPXVFZSA-N 1 0 490.648 4.195 50 0 JIAARO COc1cccc(OC[C@H](O)C[NH2+]C2CCN(c3ccc(NC(=O)c4ccccc4F)cc3)CC2)c1 ZINC000014980652 526235755 /nfs/dbraw/zinc/23/57/55/526235755.db2.gz AMEPSFIGDIGKKP-HSZRJFAPSA-N 1 0 493.579 4.085 50 0 JIAARO Cc1ccc2[nH]c(N3CCC(C(=O)NCC[NH+]4CCC(Cc5ccccc5)CC4)CC3)nc2c1 ZINC000033070857 526252877 /nfs/dbraw/zinc/25/28/77/526252877.db2.gz YRNFJBZIZHDONY-UHFFFAOYSA-N 1 0 459.638 4.159 50 0 JIAARO O=C(CCc1nnc(C(=O)Nc2ccccc2)s1)NCCC[NH+]1CCC(Cc2ccccc2)CC1 ZINC000033061716 526662740 /nfs/dbraw/zinc/66/27/40/526662740.db2.gz UGFQCOVTJMPFJJ-UHFFFAOYSA-N 1 0 491.661 4.184 50 0 JIAARO O=C(c1ccc(Cl)c(Cl)c1)N1CCC([NH+]2CCC(C(=O)N3CCCCC3)CC2)CC1 ZINC000034912187 526672124 /nfs/dbraw/zinc/67/21/24/526672124.db2.gz ZSKZJVNNIGLOSX-UHFFFAOYSA-N 1 0 452.426 4.323 50 0 JIAARO O=C(c1cn(Cc2ccccc2)nc1-c1ccc(Cl)cc1)N1CCN(CC[NH+]2CCCC2)CC1 ZINC000022781439 526865547 /nfs/dbraw/zinc/86/55/47/526865547.db2.gz 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484.552 4.487 50 0 JIAARO COc1cc2c(cc1OC)[C@H](C(=O)NCCC[NH+]1CCCCCC1)[C@@H](c1ccccc1F)N(C)C2=O ZINC000004799387 554481423 /nfs/dbraw/zinc/48/14/23/554481423.db2.gz HBOOLYFGTNAMCW-IZZNHLLZSA-N 1 0 497.611 4.136 50 0 JIAARO CCc1ccc(OC[C@H](O)C[NH+]2CCC(CN3C(=O)c4cccc5cccc(c54)C3=O)CC2)cc1 ZINC000008431559 554584613 /nfs/dbraw/zinc/58/46/13/554584613.db2.gz MIONKLYTTFVJFE-HSZRJFAPSA-N 1 0 472.585 4.150 50 0 JIAARO COc1ccc2[nH]cc(CC[NH2+][C@H]3CC(=O)N(c4ccc(Oc5ccccc5)cc4)C3=O)c2c1 ZINC000008770326 554670539 /nfs/dbraw/zinc/67/05/39/554670539.db2.gz JGNUSPWQBWRXMB-VWLOTQADSA-N 1 0 455.514 4.433 50 0 JIAARO CC(C)[N@H+](CCCNC(=O)c1cccn1-c1nnc(N2CCCCC2)s1)Cc1ccccc1 ZINC000009269485 555044478 /nfs/dbraw/zinc/04/44/78/555044478.db2.gz ZXKNKSFWPFMRFC-UHFFFAOYSA-N 1 0 466.655 4.350 50 0 JIAARO Cc1nn(CCCC(=O)NC2CC[NH+](Cc3ccccc3)CC2)c(=O)c2c3ccccc3sc21 ZINC000009289635 555063910 /nfs/dbraw/zinc/06/39/10/555063910.db2.gz JOCCNRPJHCRLDN-UHFFFAOYSA-N 1 0 474.630 4.481 50 0 JIAARO CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@@H]2CC[N@H+](Cc3ccccc3)C2)c1 ZINC000009314105 555089634 /nfs/dbraw/zinc/08/96/34/555089634.db2.gz WXWQCFGXRJFLEJ-JOCHJYFZSA-N 1 0 498.048 4.165 50 0 JIAARO CC[NH+](CC)[C@H](CNC(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3)c1cccc(OC)c1 ZINC000009314380 555089677 /nfs/dbraw/zinc/08/96/77/555089677.db2.gz BTIHMXSQOUUQRL-HXUWFJFHSA-N 1 0 482.650 4.314 50 0 JIAARO COc1ccc(C2=NN3[C@@H](C2)c2cccc(OC)c2OC32CC[NH+](C(C)C)CC2)c(OC)c1 ZINC000009316433 555091675 /nfs/dbraw/zinc/09/16/75/555091675.db2.gz CBANQRJGZPJGFL-QFIPXVFZSA-N 1 0 451.567 4.456 50 0 JIAARO Cc1ccc2nc(-c3ccc(NC(=O)CN4CCC(C(N)=O)([NH+]5CCCCC5)CC4)cc3)sc2c1 ZINC000009470622 555253524 /nfs/dbraw/zinc/25/35/24/555253524.db2.gz MFOKWCATFMVPDO-UHFFFAOYSA-N 1 0 491.661 4.016 50 0 JIAARO Cc1ccc(C)c(N2CC[NH+](CCCNC(=O)c3nnc(Cc4c(F)cccc4Cl)o3)CC2)c1 ZINC000009561241 555358763 /nfs/dbraw/zinc/35/87/63/555358763.db2.gz XYUPSSGTAHKVSZ-UHFFFAOYSA-N 1 0 485.991 4.012 50 0 JIAARO COc1ccccc1[C@H](CNC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1)[NH+]1CCCC1 ZINC000009576307 555372996 /nfs/dbraw/zinc/37/29/96/555372996.db2.gz YAXCBJFVMSVHFC-VWLOTQADSA-N 1 0 493.629 4.087 50 0 JIAARO COc1ccc2cc3cc(C(=O)NCCC[NH+]4CCN(c5ccc(F)cc5)CC4)oc3nc2c1 ZINC000009678179 555402445 /nfs/dbraw/zinc/40/24/45/555402445.db2.gz OVZNMIBZEZNERL-UHFFFAOYSA-N 1 0 462.525 4.071 50 0 JIAARO Cc1ccc(-n2nc(C(=O)N3CC[NH+](C4CCCCC4)CC3)c3c4ccccc4n(C)c3c2=O)cc1 ZINC000009682103 555410660 /nfs/dbraw/zinc/41/06/60/555410660.db2.gz JFNGSOIVMJSOCD-UHFFFAOYSA-N 1 0 483.616 4.276 50 0 JIAARO O=C(CCCN1c2ccccc2Sc2ncccc2C1=O)NCCC[NH+]1CCCCCC1 ZINC000009687852 555415476 /nfs/dbraw/zinc/41/54/76/555415476.db2.gz KTMZAPGFJJMCJK-UHFFFAOYSA-N 1 0 452.624 4.356 50 0 JIAARO Cc1c(C(=O)Nc2ccc(Br)cc2C)sc2ncnc(N3CC[NH+](C)CC3)c12 ZINC000009742540 555474271 /nfs/dbraw/zinc/47/42/71/555474271.db2.gz PRCSAXJASPBXBW-UHFFFAOYSA-N 1 0 460.401 4.075 50 0 JIAARO O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)NCc1ccccc1C[NH+]1CCCC1 ZINC000009766079 555491253 /nfs/dbraw/zinc/49/12/53/555491253.db2.gz GNSZLZIGNRBPAE-UHFFFAOYSA-N 1 0 458.587 4.037 50 0 JIAARO CCCCCCOc1ccc(N2C(=O)C[C@@H]([NH2+]CCc3ccc(OC)c(OC)c3)C2=O)cc1 ZINC000013590130 555524445 /nfs/dbraw/zinc/52/44/45/555524445.db2.gz FWVLCBLCDAZHNF-JOCHJYFZSA-N 1 0 454.567 4.127 50 0 JIAARO O=C1C[C@H](N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)C(=O)N1Cc1ccc(Cl)cc1 ZINC000019877476 555524545 /nfs/dbraw/zinc/52/45/45/555524545.db2.gz PXJBBDRWDTWZDZ-VWLOTQADSA-N 1 0 474.004 4.375 50 0 JIAARO COc1ccccc1Nc1nc(N)nc(CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)n1 ZINC000019899188 555534839 /nfs/dbraw/zinc/53/48/39/555534839.db2.gz DCDBEDOJQWOFDO-UHFFFAOYSA-N 1 0 481.604 4.113 50 0 JIAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)C1CCN(C(=O)c2cc3sccc3n2Cc2ccc(F)cc2)CC1 ZINC000009847892 555549633 /nfs/dbraw/zinc/54/96/33/555549633.db2.gz GSYYIBKJDQAZAC-JOCHJYFZSA-N 1 0 496.652 4.343 50 0 JIAARO Cc1ccc2[nH]c(=O)c3cc(C(=O)NCCC[NH+]4CCN(c5ccc(F)cc5)CC4)sc3c2c1 ZINC000009857706 555559054 /nfs/dbraw/zinc/55/90/54/555559054.db2.gz MQQUUVULCOOVAY-UHFFFAOYSA-N 1 0 478.593 4.132 50 0 JIAARO COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(C[N@@H+]3CCc4ccccc4C3)cc2)c1 ZINC000020027002 555603527 /nfs/dbraw/zinc/60/35/27/555603527.db2.gz GWFXJNXGAHWJNF-UHFFFAOYSA-N 1 0 458.514 4.070 50 0 JIAARO CCOC(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)c2ccc(OC)c(Br)c2)c1 ZINC000010059902 555611111 /nfs/dbraw/zinc/61/11/11/555611111.db2.gz PVSAUEISGXGXEQ-UHFFFAOYSA-N 1 0 490.398 4.029 50 0 JIAARO CCOC(=O)c1c(C)oc2nc(C)nc(NCCC[N@@H+]3CCN(c4cccc(C)c4)[C@@H](C)C3)c21 ZINC000013809686 555624015 /nfs/dbraw/zinc/62/40/15/555624015.db2.gz HJEQOXJHRXWVMS-SFHVURJKSA-N 1 0 465.598 4.337 50 0 JIAARO CCc1ccc(NC(=O)CCC(=O)Nc2ccc3nc(N4CC[NH+](C)CC4)cc(C)c3c2)cc1 ZINC000020136245 555660282 /nfs/dbraw/zinc/66/02/82/555660282.db2.gz XGECREBJHVWGBF-UHFFFAOYSA-N 1 0 459.594 4.215 50 0 JIAARO CC[NH+]1CCN(c2cc(C)c3cc(NC(=S)N4CCN(c5ccccc5)CC4)ccc3n2)CC1 ZINC000020153514 555672722 /nfs/dbraw/zinc/67/27/22/555672722.db2.gz UNNVTXBVIMHXGU-UHFFFAOYSA-N 1 0 474.678 4.204 50 0 JIAARO Cc1cc(N2CCOCC2)nc2ccc(NC(=S)NC3CC[NH+](Cc4ccccc4)CC3)cc12 ZINC000020183203 555690207 /nfs/dbraw/zinc/69/02/07/555690207.db2.gz BMYGTXYKAIGAAJ-UHFFFAOYSA-N 1 0 475.662 4.331 50 0 JIAARO CCOC(=O)c1cc(CC)sc1NC(=O)CN1CC[NH+](C23CC4CC(CC(C4)C2)C3)CC1 ZINC000020191732 555693018 /nfs/dbraw/zinc/69/30/18/555693018.db2.gz KPGPUGAJPRWFMJ-UHFFFAOYSA-N 1 0 459.656 4.012 50 0 JIAARO C[NH+]1CCC2(CC1)C[C@H](NC(=O)C1CCN(C(=O)Nc3ccccc3)CC1)c1ccccc1O2 ZINC000014196783 555729294 /nfs/dbraw/zinc/72/92/94/555729294.db2.gz PLPDNCDYVBQOLI-QHCPKHFHSA-N 1 0 462.594 4.035 50 0 JIAARO Cc1oc(-c2cccc(C)c2)nc1C[S@@](=O)CC(=O)NCC[N@H+](Cc1ccccc1)C(C)C ZINC000020241493 555736892 /nfs/dbraw/zinc/73/68/92/555736892.db2.gz RHCHPDIPRMYZQB-XIFFEERXSA-N 1 0 467.635 4.234 50 0 JIAARO CCOc1cc(C[NH+]2CCC(O)(c3ccc4oc(C(=O)N5CCSCC5)cc4c3)CC2)ccc1O ZINC000020256912 555744141 /nfs/dbraw/zinc/74/41/41/555744141.db2.gz DIEMSBXWUBVYNX-UHFFFAOYSA-N 1 0 496.629 4.210 50 0 JIAARO CCN(c1ccccc1)S(=O)(=O)c1ccc(NC[C@H](c2cccc(OC)c2)[NH+](C)C)nc1 ZINC000014244715 555746479 /nfs/dbraw/zinc/74/64/79/555746479.db2.gz HCOUPKWDQIMEGD-HSZRJFAPSA-N 1 0 454.596 4.020 50 0 JIAARO COc1ccc2c(c1)oc1c(c2=O)[C@H](c2cccc(Br)c2)N(CCC[NH+](C)C)C1=O ZINC000011614490 555791220 /nfs/dbraw/zinc/79/12/20/555791220.db2.gz XSECTCGCSLCPLK-FQEVSTJZSA-N 1 0 471.351 4.061 50 0 JIAARO CCOC(=O)c1ccc(NC(=O)N(Cc2ccc3c(c2)OCO3)C2CC[NH+](CC)CC2)cc1 ZINC000020532295 555801688 /nfs/dbraw/zinc/80/16/88/555801688.db2.gz HSRQZWOWXITRLD-UHFFFAOYSA-N 1 0 453.539 4.110 50 0 JIAARO Cc1c2c(nn1-c1ccccc1)c(N1CCC(C(=O)NCCC[N@H+]3CCCC[C@H]3C)CC1)nnc2C ZINC000020564170 555817039 /nfs/dbraw/zinc/81/70/39/555817039.db2.gz WCVJAKCUMCUTIL-HXUWFJFHSA-N 1 0 489.668 4.029 50 0 JIAARO CC(C)C[NH+]1CCC(CNC(=O)c2cc3nc(C4CCC4)n(C)c3c(NC(=O)[C@@H]3CCCO3)c2)CC1 ZINC000011788015 555822211 /nfs/dbraw/zinc/82/22/11/555822211.db2.gz YRSJZHUJIGVHIR-DEOSSOPVSA-N 1 0 495.668 4.056 50 0 JIAARO CCn1cc(C[NH+]2CCC([C@@]3(CC(C)C)NC(=O)N(CCc4cccs4)C3=O)CC2)c(C)n1 ZINC000011787971 555822216 /nfs/dbraw/zinc/82/22/16/555822216.db2.gz LPYWFDGIJRNAST-RUZDIDTESA-N 1 0 471.671 4.064 50 0 JIAARO COc1ccc(OC)c(C[NH+]2CCC3(CC2)c2ccccc2[C@@H](NC(=O)C(C)C)[C@@H]3OC)c1 ZINC000011788202 555822495 /nfs/dbraw/zinc/82/24/95/555822495.db2.gz ZTPVLQMFUQFGHX-RPBOFIJWSA-N 1 0 452.595 4.080 50 0 JIAARO COc1ccc(CN2C(=O)N(CC(C)C)C3(CC[NH+](Cc4cccc(OC)c4OC)CC3)C2=O)cc1 ZINC000014534836 555823687 /nfs/dbraw/zinc/82/36/87/555823687.db2.gz XIAAJLZQPOUAAN-UHFFFAOYSA-N 1 0 495.620 4.167 50 0 JIAARO O=C1N(Cc2ccccn2)C(=O)C2(CC[NH+](CCc3ccccc3)CC2)N1CCc1ccccc1 ZINC000014539935 555830137 /nfs/dbraw/zinc/83/01/37/555830137.db2.gz JBDMIWKUYSHRNV-UHFFFAOYSA-N 1 0 468.601 4.166 50 0 JIAARO Fc1ccc(C[NH2+]Cc2cccn2-c2nnc(N3CCN(Cc4ccccc4)CC3)s2)cc1 ZINC000020576303 555831139 /nfs/dbraw/zinc/83/11/39/555831139.db2.gz ABJCUCRIUYILNH-UHFFFAOYSA-N 1 0 462.598 4.080 50 0 JIAARO CCN1C(=O)N(Cc2ccccn2)C(=O)C12CC[NH+]([C@H](C)CCc1c[nH]c3ccccc13)CC2 ZINC000014542183 555833106 /nfs/dbraw/zinc/83/31/06/555833106.db2.gz HWXCTWPAFRVBNF-HXUWFJFHSA-N 1 0 459.594 4.203 50 0 JIAARO C[NH+](C)[C@H]1CCN(C(=O)c2cnn(-c3nccc(-c4ccccc4C(F)(F)F)n3)c2C2CC2)C1 ZINC000014999694 555844299 /nfs/dbraw/zinc/84/42/99/555844299.db2.gz JWRAYDSOPLWRTF-INIZCTEOSA-N 1 0 470.499 4.002 50 0 JIAARO COc1ccc(C[N@H+]2CCc3nnc([C@H](C)NC(=O)CCc4ccccc4)n3CC2)c2ccccc12 ZINC000011869064 555845655 /nfs/dbraw/zinc/84/56/55/555845655.db2.gz SXKAYVAOUWYUSP-NRFANRHFSA-N 1 0 483.616 4.308 50 0 JIAARO CC(C)c1c(C(=O)N2CC[NH+]([C@H]3CCc4ccccc4C3)CC2)cnn1-c1nccc(-c2ccco2)n1 ZINC000015001085 555845901 /nfs/dbraw/zinc/84/59/01/555845901.db2.gz TYFMUWPMMVQHKZ-QHCPKHFHSA-N 1 0 496.615 4.361 50 0 JIAARO COc1cccc(CCn2cnc3sc4c(c3c2=O)CC[C@H]([NH2+]CCc2ccccc2)C4)c1 ZINC000015002869 555847942 /nfs/dbraw/zinc/84/79/42/555847942.db2.gz CJZVFBAGBIHHCE-NRFANRHFSA-N 1 0 459.615 4.399 50 0 JIAARO O=c1c2c(ncn1CCc1ccccn1)sc1c2CC[C@@H]([NH2+]Cc2cc(F)cc(F)c2)C1 ZINC000015004251 555849284 /nfs/dbraw/zinc/84/92/84/555849284.db2.gz BMKQJOGQFWTFRH-LJQANCHMSA-N 1 0 452.530 4.021 50 0 JIAARO O=C(c1ccc(N2CCC([NH2+]C[C@@H]3COc4ccccc4O3)CC2)cc1)N1CCc2ccccc2C1 ZINC000015005051 555849834 /nfs/dbraw/zinc/84/98/34/555849834.db2.gz NJTAWHRXJNKXNT-HHHXNRCGSA-N 1 0 483.612 4.284 50 0 JIAARO COc1cc(C[NH2+]C2CCN(c3ccc(C(=O)NC4CCCC4)cc3)CC2)cc(OC)c1OC ZINC000011913223 555863060 /nfs/dbraw/zinc/86/30/60/555863060.db2.gz HDYXOXHFBSBGKZ-UHFFFAOYSA-N 1 0 467.610 4.143 50 0 JIAARO CC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCc1ccc(C[NH+]2CCCC2)cc1 ZINC000015140224 555880416 /nfs/dbraw/zinc/88/04/16/555880416.db2.gz YLOLUBIUUMGPEB-IPOSCIHWSA-N 1 0 451.655 4.256 50 0 JIAARO C[C@@H](NC(=O)c1cc(F)ccc1F)c1nnc2n1CC[N@@H+](Cc1cc3ccccc3s1)CC2 ZINC000012021439 555885612 /nfs/dbraw/zinc/88/56/12/555885612.db2.gz BRFGNUBNNFAYGR-OAHLLOKOSA-N 1 0 467.545 4.320 50 0 JIAARO COc1ccccc1CNC(=O)c1c(OC)cc(=O)n2c1CC[N@H+](C[C@@H](C)CCC=C(C)C)CC2 ZINC000012034445 555887929 /nfs/dbraw/zinc/88/79/29/555887929.db2.gz WSLOCQSMNAYHER-NRFANRHFSA-N 1 0 481.637 4.036 50 0 JIAARO O=C1N[C@@](Cc2ccccc2Cl)(C2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)C(=O)N1CC1CC1 ZINC000012037760 555891049 /nfs/dbraw/zinc/89/10/49/555891049.db2.gz LUUQXMPEHJFZHN-NDEPHWFRSA-N 1 0 494.035 4.430 50 0 JIAARO CC1(C)C[C@H](C(=O)N2CCOc3ccc(C[NH+]4CCN(c5ccc(F)cc5)CC4)cc3C2)CCO1 ZINC000012148853 555920748 /nfs/dbraw/zinc/92/07/48/555920748.db2.gz PJDMQROUGCQNPD-JOCHJYFZSA-N 1 0 481.612 4.074 50 0 JIAARO Cc1cc2c(cc3n2C[C@](C)(C(=O)NC2CCCCCCC2)N(CC[NH+]2CCCC2)C3=O)o1 ZINC000015675849 555934870 /nfs/dbraw/zinc/93/48/70/555934870.db2.gz XOIRJWDTMWMWBR-AREMUKBSSA-N 1 0 454.615 4.082 50 0 JIAARO Cc1cc2c(cc3n2C[C@@](C)(C(=O)NC2CCCCCCC2)N(CC[NH+]2CCCC2)C3=O)o1 ZINC000015675847 555934876 /nfs/dbraw/zinc/93/48/76/555934876.db2.gz XOIRJWDTMWMWBR-SANMLTNESA-N 1 0 454.615 4.082 50 0 JIAARO Cc1oc2ncnc(N3CCCCC3)c2c1C(=O)NCCC[NH+]1CCN(c2cc(C)ccc2C)CC1 ZINC000015727593 555966736 /nfs/dbraw/zinc/96/67/36/555966736.db2.gz LAILEZJQVOQLQH-UHFFFAOYSA-N 1 0 490.652 4.080 50 0 JIAARO Cc1cc(C)c(NC(=O)CNC(=O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c(C)c1 ZINC000022917440 555971042 /nfs/dbraw/zinc/97/10/42/555971042.db2.gz JTQYHFBUVALQHG-UHFFFAOYSA-N 1 0 484.644 4.074 50 0 JIAARO CC1CC[NH+](Cc2ccc(NS(=O)(=O)c3ccc4c(c3)NC(=O)[C@H](C)CS4)cc2)CC1 ZINC000015730875 555973039 /nfs/dbraw/zinc/97/30/39/555973039.db2.gz CYEDFNXZIRLAJU-QGZVFWFLSA-N 1 0 459.637 4.400 50 0 JIAARO C[C@H]1CSc2ccc(S(=O)(=O)NCC3CC[NH+](Cc4cccc(Cl)c4)CC3)cc2NC1=O ZINC000015731191 555973984 /nfs/dbraw/zinc/97/39/84/555973984.db2.gz QMTLWBVEUCQLLH-INIZCTEOSA-N 1 0 494.082 4.211 50 0 JIAARO Cc1c(Nc2ccc(C[NH2+]CC3(N4CCOCC4)CCCCC3)cc2)c(=O)n(-c2ccccc2)n1C ZINC000022922006 555975871 /nfs/dbraw/zinc/97/58/71/555975871.db2.gz VVFDLUGBAFOJKH-UHFFFAOYSA-N 1 0 489.664 4.353 50 0 JIAARO CC[NH+]1CCN(CCCNC(=O)[C@@H](C)n2nc(-c3ccccc3)c3cc(Cl)ccc32)CC1 ZINC000022923788 555976119 /nfs/dbraw/zinc/97/61/19/555976119.db2.gz PWVJSYOZPMZUSF-LJQANCHMSA-N 1 0 454.018 4.062 50 0 JIAARO CC(C)CC[NH+]1CCC(CNC(=O)C2CCN(c3ccc(-c4cccs4)nn3)CC2)CC1 ZINC000015734928 555980847 /nfs/dbraw/zinc/98/08/47/555980847.db2.gz MGIRFJRUGZEPPC-UHFFFAOYSA-N 1 0 455.672 4.296 50 0 JIAARO CC[C@@H](C)[N@H+](CCNC(=O)C1CCN(c2nc3cccnc3s2)CC1)Cc1cccs1 ZINC000015770314 555988736 /nfs/dbraw/zinc/98/87/36/555988736.db2.gz SJWOMYPDKLMYKP-QGZVFWFLSA-N 1 0 457.669 4.386 50 0 JIAARO O=C(CN1C(=O)CCc2cc(Br)ccc21)Nc1ccc(C[NH+]2CCCCC2)cc1 ZINC000015785430 556004548 /nfs/dbraw/zinc/00/45/48/556004548.db2.gz AIQDRZRWPSPKKC-UHFFFAOYSA-N 1 0 456.384 4.353 50 0 JIAARO CC[NH+]1CCN(c2ccc(NC(=O)CN[C@@H](c3cccs3)c3ccc(F)cc3)cc2)CC1 ZINC000012556310 556042283 /nfs/dbraw/zinc/04/22/83/556042283.db2.gz PDTFFPAWOSRMIL-RUZDIDTESA-N 1 0 452.599 4.347 50 0 JIAARO Cc1nnc(-c2cc(CCC(C)C)n(-c3cccc(C(=O)NCC[C@H]4CCC[N@@H+]4C)c3)n2)o1 ZINC000023336009 556045439 /nfs/dbraw/zinc/04/54/39/556045439.db2.gz TWHOSDBGQWAGNA-HXUWFJFHSA-N 1 0 450.587 4.033 50 0 JIAARO COc1ccc2cc(C(=O)N3CCC([C@@H](C)C(=O)NCC[N@H+](C)C4CCCCC4)CC3)[nH]c2c1 ZINC000015868690 556046005 /nfs/dbraw/zinc/04/60/05/556046005.db2.gz DAMDCPXJGRDJJE-LJQANCHMSA-N 1 0 468.642 4.046 50 0 JIAARO COC(=O)CC[C@H]1C[N@H+](C/C=C/c2ccccc2OC)CC[C@H]1N1CCN(c2ccccc2F)CC1 ZINC000023366668 556049790 /nfs/dbraw/zinc/04/97/90/556049790.db2.gz MSTNICQTOKBAOW-ILBUQDQASA-N 1 0 495.639 4.313 50 0 JIAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)Cn1ncc2c(C)n(Cc3ccccc3Cl)c(C)c2c1=O ZINC000015941264 556076039 /nfs/dbraw/zinc/07/60/39/556076039.db2.gz JKOBEOOIPVYXEC-JOCHJYFZSA-N 1 0 498.071 4.287 50 0 JIAARO CN(C1CC[NH+](C)CC1)S(=O)(=O)c1ccc(NC(=O)COc2ccccc2-c2ccccc2)cc1 ZINC000012692043 556102444 /nfs/dbraw/zinc/10/24/44/556102444.db2.gz GEWHPOVJLKSEKP-UHFFFAOYSA-N 1 0 493.629 4.086 50 0 JIAARO Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000015997093 556103592 /nfs/dbraw/zinc/10/35/92/556103592.db2.gz VCYCGVRFGVUJDQ-QPXQOZNCSA-N 1 0 489.881 4.098 50 0 JIAARO CC[NH+]1CCN([C@@H](c2ccc(SC)cc2)c2c(O)cc(C)n(Cc3ccccc3)c2=O)CC1 ZINC000024022664 556116647 /nfs/dbraw/zinc/11/66/47/556116647.db2.gz JRUBSNDIMJVVDA-SANMLTNESA-N 1 0 463.647 4.359 50 0 JIAARO COc1ccccc1[C@@H](CNC(=O)c1cccc(S(=O)(=O)N(C)C2CCCCC2)c1)[NH+]1CCCC1 ZINC000013026820 556219532 /nfs/dbraw/zinc/21/95/32/556219532.db2.gz QBWJZPOZNYKHDY-RUZDIDTESA-N 1 0 499.677 4.215 50 0 JIAARO CC1(C)CNC(SCc2nc3c(Br)cc(Br)cc3c(=O)[nH]2)=[NH+]C1 ZINC000013056389 556251091 /nfs/dbraw/zinc/25/10/91/556251091.db2.gz MYVBYMVZJPTPNS-UHFFFAOYSA-N 1 0 460.195 4.079 50 0 JIAARO C[C@@H]1[NH2+][C@@]2(c3ccccc3N(Cc3ccc(F)cc3)C2=O)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21 ZINC000017950703 556272505 /nfs/dbraw/zinc/27/25/05/556272505.db2.gz RFOHBWLXJKQNSB-AFFVTSBVSA-N 1 0 489.934 4.019 50 0 JIAARO COc1cccc([C@H](CNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3)c2)[NH+](C)C)c1 ZINC000018017013 556276871 /nfs/dbraw/zinc/27/68/71/556276871.db2.gz OKORBHRBHPCKSQ-DEOSSOPVSA-N 1 0 481.618 4.146 50 0 JIAARO Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)NC[C@@H](c3cccs3)[NH+](C)C)c2)c1 ZINC000027677687 556304088 /nfs/dbraw/zinc/30/40/88/556304088.db2.gz TVWCKPUXLFESAD-NRFANRHFSA-N 1 0 457.621 4.198 50 0 JIAARO CCN(CC)c1ccc(-c2nnc(SCC(=O)NC3CC[NH+](Cc4ccccc4)CC3)o2)cc1 ZINC000018483011 556322083 /nfs/dbraw/zinc/32/20/83/556322083.db2.gz WNALTEXVKQJLML-UHFFFAOYSA-N 1 0 479.650 4.456 50 0 JIAARO Cc1ccc(-n2ccc(=O)c(C(=O)NC[C@H](c3cccs3)[NH+]3CCCCCC3)n2)cc1C ZINC000028292792 556329323 /nfs/dbraw/zinc/32/93/23/556329323.db2.gz IQSCEVUHIHNWQP-OAQYLSRUSA-N 1 0 450.608 4.258 50 0 JIAARO COc1ccccc1NC(=O)c1ccc(NC(=O)CC[NH+]2CCN(c3ccccc3F)CC2)cc1 ZINC000028843471 556342898 /nfs/dbraw/zinc/34/28/98/556342898.db2.gz ZGWLKMMVPAWSBW-UHFFFAOYSA-N 1 0 476.552 4.237 50 0 JIAARO COc1ccc([C@H](CNC(=O)CSc2nnc(-c3ccccc3F)n2C)[NH+]2CCCCC2)cc1 ZINC000029850520 556358712 /nfs/dbraw/zinc/35/87/12/556358712.db2.gz NBBWTBIZRZLOEA-QFIPXVFZSA-N 1 0 483.613 4.065 50 0 JIAARO COc1ccccc1Cn1cnc2sc3c(c2c1=O)CC[C@@H]([NH2+]Cc1cccc(F)c1F)C3 ZINC000019739774 556363581 /nfs/dbraw/zinc/36/35/81/556363581.db2.gz IOPCBUIGQMKWPQ-QGZVFWFLSA-N 1 0 467.541 4.440 50 0 JIAARO Cc1ccccc1-c1cccc(C[N@H+]2CCc3nnc(CNC(=O)Cc4cccc(F)c4)n3CC2)c1 ZINC000019745486 556365952 /nfs/dbraw/zinc/36/59/52/556365952.db2.gz QUBJCJSSOGOUOU-UHFFFAOYSA-N 1 0 483.591 4.310 50 0 JIAARO CSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)NC[C@H](C(C)C)[NH+]1CCC(C)CC1 ZINC000032914911 556538764 /nfs/dbraw/zinc/53/87/64/556538764.db2.gz UEXFBGMGOMTQMA-NHCUHLMSSA-N 1 0 454.080 4.064 50 0 JIAARO Cc1cc2nc(C(F)(F)F)c(=O)n([C@@H](C)C(=O)N3CC[NH+](C4CCCCC4)CC3)c2cc1C ZINC000032944991 556559347 /nfs/dbraw/zinc/55/93/47/556559347.db2.gz RDLAQYSYUDRVOO-KRWDZBQOSA-N 1 0 464.532 4.070 50 0 JIAARO COc1cccc(C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(c4cccc(C)c4NC3=O)[C@]23c2ccccc2NC3=O)c1 ZINC000061999420 569610051 /nfs/dbraw/zinc/61/00/51/569610051.db2.gz GFPWAQIHWBGSEM-BAAZAXTHSA-N 1 0 493.563 4.018 50 0 biogenic JIAARO Cc1ccc(C[NH+]2CCC(CNC(=O)CCCc3nnc(C(=O)Nc4ccccc4)s3)CC2)cc1 ZINC000032995318 569610255 /nfs/dbraw/zinc/61/02/55/569610255.db2.gz OZIAHMQYCORVSE-UHFFFAOYSA-N 1 0 491.661 4.450 50 0 JIAARO O=C(CSc1ncnc2c1sc1cccc(F)c12)NCCN1CC[NH+](Cc2ccccc2)CC1 ZINC000033010211 569616615 /nfs/dbraw/zinc/61/66/15/569616615.db2.gz ZQGPNQBYWBRPBS-UHFFFAOYSA-N 1 0 495.649 4.010 50 0 JIAARO Cc1sc(-c2nc(-c3cccc(Cl)c3)no2)cc1S(=O)(=O)NCC[NH+]1CCC(C)CC1 ZINC000064450519 569617025 /nfs/dbraw/zinc/61/70/25/569617025.db2.gz HRKPEGMECFMSAG-UHFFFAOYSA-N 1 0 481.043 4.437 50 0 JIAARO O=C(NCC[NH+]1CCC(Cc2ccccc2)CC1)[C@@H]1CCCN(c2nc3ncccc3n3cccc23)C1 ZINC000033019119 569618519 /nfs/dbraw/zinc/61/85/19/569618519.db2.gz MLLPUZDRIBRYDN-RUZDIDTESA-N 1 0 496.659 4.170 50 0 JIAARO Cc1cc(C)n2ncc(-c3ccc(C)c(S(=O)(=O)NC4CC[NH+](Cc5ccccc5)CC4)c3)c2n1 ZINC000033298063 569622532 /nfs/dbraw/zinc/62/25/32/569622532.db2.gz PCWJVBCVSIBTCY-UHFFFAOYSA-N 1 0 489.645 4.264 50 0 JIAARO CCc1cc2c(cc3n2C[C@](C)(C(=O)NC2CCCCC2)N(CCC[NH+]2CCCC2)C3=O)s1 ZINC000033331726 569624222 /nfs/dbraw/zinc/62/42/22/569624222.db2.gz WBBRMZXGEVFNKP-AREMUKBSSA-N 1 0 470.683 4.415 50 0 JIAARO CCc1cc2c(cc3n2C[C@@](C)(C(=O)NC2CCCCC2)N(CC[NH+]2CCCC2)C3=O)s1 ZINC000033331727 569624271 /nfs/dbraw/zinc/62/42/71/569624271.db2.gz QNXUWJNXDACFOI-VWLOTQADSA-N 1 0 456.656 4.024 50 0 JIAARO COc1ccc2[nH]cc([C@@H](O)C[N@@H+]3CCc4ccccc4[C@H]3CN3C(=O)c4ccccc4C3=O)c2c1 ZINC000033352430 569625144 /nfs/dbraw/zinc/62/51/44/569625144.db2.gz ZZFLEMPMVQJSPH-SXOMAYOGSA-N 1 0 481.552 4.106 50 0 biogenic JIAARO COc1ccc(C[N@@H+]2CCCN(c3ccc(NC(=O)c4cc(F)cc(F)c4)cn3)CC2)cc1 ZINC000034681919 569643608 /nfs/dbraw/zinc/64/36/08/569643608.db2.gz TYRGSSPJJJABBE-UHFFFAOYSA-N 1 0 452.505 4.333 50 0 JIAARO O=C(Nc1ccc(N2CCC[N@H+](Cc3cccnc3)CC2)nc1)c1ccccc1C(F)(F)F ZINC000034681958 569643729 /nfs/dbraw/zinc/64/37/29/569643729.db2.gz KXXZXENGRNZMFM-UHFFFAOYSA-N 1 0 455.484 4.460 50 0 JIAARO CC[C@H](Oc1ccc2c(c1)[C@H](c1cccc(F)c1)N(C(=O)C(C)C)CC2)C(=O)NCC[NH+]1CCCC1 ZINC000034686400 569645307 /nfs/dbraw/zinc/64/53/07/569645307.db2.gz BEIVGUITTSHCRI-SVBPBHIXSA-N 1 0 495.639 4.325 50 0 JIAARO CCC(=O)N1C[C@H](C[NH+]2CCN(c3cccc(OC)c3)CC2)[C@@H](c2cccc(C(F)(F)F)c2)C1 ZINC000034698097 569647633 /nfs/dbraw/zinc/64/76/33/569647633.db2.gz MXIFIEFLEVHBCJ-GBXCKJPGSA-N 1 0 475.555 4.488 50 0 JIAARO Cc1ccccc1[C@@H]1c2ccsc2CC[N@H+]1CCC(=O)N1CCN(C(=O)c2ccco2)[C@H](C)C1 ZINC000034830264 569663782 /nfs/dbraw/zinc/66/37/82/569663782.db2.gz LWMHITUXBAWDED-FQRUVTKNSA-N 1 0 477.630 4.360 50 0 JIAARO CC[NH+]1CCN(c2c(CN(C(=O)c3ccc(C)cc3)C3CC3)c(C)nn2-c2ccccc2)CC1 ZINC000034831244 569664223 /nfs/dbraw/zinc/66/42/23/569664223.db2.gz MAGDBEYWCNGQLK-UHFFFAOYSA-N 1 0 457.622 4.436 50 0 JIAARO CC[NH+]1CCN(c2c(CN(Cc3ccccn3)C(C)C)c(C)nn2-c2ccc(F)cc2)CC1 ZINC000034836389 569665380 /nfs/dbraw/zinc/66/53/80/569665380.db2.gz BOBIEUHLBXUBLN-UHFFFAOYSA-N 1 0 450.606 4.267 50 0 JIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1nc(Cc2ccccc2)n(-c2ccccc2)n1 ZINC000034911045 569671513 /nfs/dbraw/zinc/67/15/13/569671513.db2.gz JLMQNJAHDGDBCP-UHFFFAOYSA-N 1 0 451.574 4.253 50 0 JIAARO COc1ccc(NC(=O)CSC2=NC3(CC[NH+](C)CC3)N=C2c2ccc(F)cc2)cc1Cl ZINC000035372931 569683565 /nfs/dbraw/zinc/68/35/65/569683565.db2.gz ZGGWEINBTMGZLO-UHFFFAOYSA-N 1 0 474.989 4.483 50 0 JIAARO Cc1cccc(-c2ccc(N3CCC[C@H](C(=O)NCCC[N@@H+](C)Cc4ccccc4)C3)nn2)c1 ZINC000035398262 569688877 /nfs/dbraw/zinc/68/88/77/569688877.db2.gz JRJPICXAIUBSKI-VWLOTQADSA-N 1 0 457.622 4.307 50 0 JIAARO CCOC(=O)c1sc2nc(C)nc(N3CCC[C@@H](C[N@H+](C)Cc4cccnc4)C3)c2c1C ZINC000069367966 569692735 /nfs/dbraw/zinc/69/27/35/569692735.db2.gz VVZOPAAFJYYHQF-IBGZPJMESA-N 1 0 453.612 4.228 50 0 JIAARO C[C@@H](C(=O)Nc1cccc(CSc2ccccn2)c1)N1CCC(CC[NH+]2CCOCC2)CC1 ZINC000070021926 569694925 /nfs/dbraw/zinc/69/49/25/569694925.db2.gz NQGGLEXBOGEYHY-NRFANRHFSA-N 1 0 468.667 4.135 50 0 JIAARO Cc1ccc(S(=O)(=O)N2CCc3ccccc3[C@H]2CC(=O)NCCC[N@@H+](C)C2CCCCC2)cc1 ZINC000035559336 569703720 /nfs/dbraw/zinc/70/37/20/569703720.db2.gz VWMLBPUFMHYKHC-HHHXNRCGSA-N 1 0 497.705 4.444 50 0 JIAARO CN1CC[NH+](CCC(=O)N2CCC(c3c[nH]c4ccccc43)(c3c[nH]c4ccccc43)CC2)CC1 ZINC000085392854 569709972 /nfs/dbraw/zinc/70/99/72/569709972.db2.gz UZNBUALNFUATJG-UHFFFAOYSA-N 1 0 469.633 4.195 50 0 JIAARO Cc1cccc(Cl)c1S(=O)(=O)Oc1cccc(CN(CC[NH+](C)C)C(=O)CC(C)C)c1 ZINC000085405169 569710210 /nfs/dbraw/zinc/71/02/10/569710210.db2.gz GZWYHKYWVVKJGQ-UHFFFAOYSA-N 1 0 467.031 4.352 50 0 JIAARO CC[NH+]1CCN(CCCNC(=O)c2cc3occc3c(Nc3ccc(C)c(Cl)c3)n2)CC1 ZINC000085651209 569713044 /nfs/dbraw/zinc/71/30/44/569713044.db2.gz MLXZVGZBRHWNMH-UHFFFAOYSA-N 1 0 455.990 4.291 50 0 JIAARO CC[C@@H](O)C[NH+]1CCN(c2nc(-c3ccccc3)nc(COC)c2Cc2cccc(C)c2)CC1 ZINC000036340101 569763603 /nfs/dbraw/zinc/76/36/03/569763603.db2.gz FYEUWWQWJMXZLV-XMMPIXPASA-N 1 0 460.622 4.082 50 0 JIAARO CCC[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C[C@H](O)CN1CCOCC1 ZINC000036346396 569769769 /nfs/dbraw/zinc/76/97/69/569769769.db2.gz KNWAEAHSAYPZQA-XMMPIXPASA-N 1 0 482.600 4.017 50 0 JIAARO CC(C)[NH+]1CCN(c2nc3nn(-c4cccc(F)c4)c(N)c3c(-c3ccc(Cl)cc3)n2)CC1 ZINC000037357978 569783626 /nfs/dbraw/zinc/78/36/26/569783626.db2.gz LHRALSRVJQSBOO-UHFFFAOYSA-N 1 0 465.964 4.388 50 0 JIAARO COc1ccc(-c2nc(NCC[NH+]3CCCCC3)nc3nn(Cc4ccccc4)c(N)c32)cc1OC ZINC000037358026 569783649 /nfs/dbraw/zinc/78/36/49/569783649.db2.gz JNIXPGPNMIQEHX-UHFFFAOYSA-N 1 0 487.608 4.039 50 0 JIAARO C[NH+]1CCN(c2nc3nn(-c4ccc(Cl)cc4)c(N)c3c(-c3cccc(Cl)c3)n2)CC1 ZINC000037359039 569783730 /nfs/dbraw/zinc/78/37/30/569783730.db2.gz UEPFKLWJGXTSDN-UHFFFAOYSA-N 1 0 454.365 4.123 50 0 JIAARO Cc1cccc(-n2nc3nc(N4CC[NH+](C(C)C)CC4)nc(-c4cccc(F)c4F)c3c2N)c1 ZINC000037361472 569784201 /nfs/dbraw/zinc/78/42/01/569784201.db2.gz ZEGOBLDIJOOTSM-UHFFFAOYSA-N 1 0 463.536 4.182 50 0 JIAARO CCN1CC[NH+](C[C@@H](C)CNc2nc(CN3CCC(C)CC3)nc3sc4c(c32)CCC4)CC1 ZINC000040149302 569818855 /nfs/dbraw/zinc/81/88/55/569818855.db2.gz WJSJRMJBGOGBEA-FQEVSTJZSA-N 1 0 470.731 4.097 50 0 JIAARO O=C(Nc1nc(C(=O)N2CCC([NH+]3CCCC3)CC2)cs1)c1ccc(Cl)c(Cl)c1 ZINC000040355519 569823986 /nfs/dbraw/zinc/82/39/86/569823986.db2.gz JWXYLSPLUGBYGR-UHFFFAOYSA-N 1 0 453.395 4.403 50 0 JIAARO CCC1=C(C(=O)OC)[C@H](c2cc(C)ccc2C)N2C(CC(=O)NCC[NH+]3CCCCC3)=CSC2=N1 ZINC000102937032 569829313 /nfs/dbraw/zinc/82/93/13/569829313.db2.gz VWGAFPNDLNFFAE-VWLOTQADSA-N 1 0 496.677 4.434 50 0 JIAARO CCC1=C(C(=O)OC)[C@@H](c2cc(C)ccc2C)N2C(CC(=O)NCC[NH+]3CCCCC3)=CSC2=N1 ZINC000102937033 569829319 /nfs/dbraw/zinc/82/93/19/569829319.db2.gz VWGAFPNDLNFFAE-RUZDIDTESA-N 1 0 496.677 4.434 50 0 JIAARO CCC1=C(C(=O)OC)[C@@H](c2ccc(C)cc2C)N2C(CC(=O)NCC[NH+]3CCCCC3)=CSC2=N1 ZINC000102937051 569829347 /nfs/dbraw/zinc/82/93/47/569829347.db2.gz GIXBYMXVZBMNOA-RUZDIDTESA-N 1 0 496.677 4.434 50 0 JIAARO COC(=O)C1=C(C)N=C2SC=C(CC(=O)NC3CC[NH+](C)CC3)N2[C@@H]1c1ccc(C(C)C)cc1 ZINC000102940463 569829423 /nfs/dbraw/zinc/82/94/23/569829423.db2.gz NGXMZWRESUEIEF-XMMPIXPASA-N 1 0 482.650 4.158 50 0 JIAARO COC(=O)C1=C(C)N=C2SC=C(CC(=O)NC3CC[NH+](C)CC3)N2[C@H]1c1ccc(C(C)C)cc1 ZINC000102940460 569829487 /nfs/dbraw/zinc/82/94/87/569829487.db2.gz NGXMZWRESUEIEF-DEOSSOPVSA-N 1 0 482.650 4.158 50 0 JIAARO CCOC(=O)c1ccc(N2C(=O)c3ccccc3/C(=C/NC[C@@H](c3ccccc3)[NH+](C)C)C2=O)cc1 ZINC000103004010 569831469 /nfs/dbraw/zinc/83/14/69/569831469.db2.gz QSXNYFKASJRZJW-UEWRSKAFSA-N 1 0 483.568 4.284 50 0 JIAARO CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2Cl)N2C(CC(=O)N3CCN(C)CC3)=CSC2=N1 ZINC000103232209 569833954 /nfs/dbraw/zinc/83/39/54/569833954.db2.gz HIMPAGZQHISGIH-JOCHJYFZSA-N 1 0 489.041 4.031 50 0 JIAARO CCCC(=O)OC[C@@H](O)C[N@@H+](Cc1cccc(OC)c1)C[C@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000104984447 569848564 /nfs/dbraw/zinc/84/85/64/569848564.db2.gz AUAJDPWEJLRFCX-JTHBVZDNSA-N 1 0 474.985 4.048 50 0 JIAARO CC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)C[C@H](O)COCC(C)C ZINC000105002686 569849237 /nfs/dbraw/zinc/84/92/37/569849237.db2.gz MNLCDKAECTVZEK-LADGPHEKSA-N 1 0 488.694 4.225 50 0 JIAARO CC(C)[C@@H]([NH2+]CC(=O)N(CC(=O)Nc1ccccc1)Cc1ccco1)c1ccc2c(c1)OCCCO2 ZINC000049600785 569849539 /nfs/dbraw/zinc/84/95/39/569849539.db2.gz UOGNIGNUGWANHT-MUUNZHRXSA-N 1 0 491.588 4.395 50 0 JIAARO CCC[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1OC)[C@H](C)C(C)(C)O ZINC000105005093 569849879 /nfs/dbraw/zinc/84/98/79/569849879.db2.gz PEBXMNDORWCQKU-QUCCMNQESA-N 1 0 460.640 4.133 50 0 JIAARO CCOc1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1CCC[NH+]1CCCCC1 ZINC000206596185 569874728 /nfs/dbraw/zinc/87/47/28/569874728.db2.gz RIMZBHAWALEXNH-UHFFFAOYSA-N 1 0 486.663 4.464 50 0 JIAARO COc1cccc(C[N@H+](C[C@@H](O)COCc2ccccc2)C[C@H]2CC(c3ccc(F)cc3)=NO2)c1 ZINC000245280450 570061885 /nfs/dbraw/zinc/06/18/85/570061885.db2.gz QVBSPQZTLXUGPX-XNMGPUDCSA-N 1 0 478.564 4.407 50 0 JIAARO Cc1cccc(N2CC[N@H+]([C@@H]3CCCC[C@H]3NS(=O)(=O)c3ccc(Cl)cc3)C[C@@H]2C)c1 ZINC000245309677 570063058 /nfs/dbraw/zinc/06/30/58/570063058.db2.gz FIUCLLFZQMWXMP-WUMKDDEVSA-N 1 0 462.059 4.449 50 0 JIAARO CCCC[NH+]1CCN(C(=O)C2CCN(Cc3nc4ccccc4n3-c3ccc(F)cc3)CC2)CC1 ZINC000248213623 570076320 /nfs/dbraw/zinc/07/63/20/570076320.db2.gz FHKBBRYLLNUFLI-UHFFFAOYSA-N 1 0 477.628 4.321 50 0 JIAARO COc1ccc(C[N@H+](CCCO)C[C@@H]2C(=O)O[C@@H]3C[C@]4(C)CCC[C@H](C)C4=C[C@@H]32)cc1OC ZINC000248329526 570077663 /nfs/dbraw/zinc/07/76/63/570077663.db2.gz DFILFLBFZIMCIO-HESGLNFQSA-N 1 0 457.611 4.202 50 0 JIAARO CCn1c(C[N@@H+]2CCC[C@H](C(=O)N3CCN(c4ccc(F)c(Cl)c4)CC3)C2)nc2ccccc21 ZINC000249691514 570078544 /nfs/dbraw/zinc/07/85/44/570078544.db2.gz LKSMQAULEYXWOW-IBGZPJMESA-N 1 0 484.019 4.410 50 0 JIAARO Cc1ccc2c(c1)[C@H]1C[N@H+](C)CC[C@H]1N2C(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(C)cc1=O ZINC000252443947 570080589 /nfs/dbraw/zinc/08/05/89/570080589.db2.gz ATVMIUGYYXTXLY-IFMALSPDSA-N 1 0 482.506 4.316 50 0 JIAARO O=C1Nc2ccc(Cl)cc2[C@@]12C(=C(O)c1ccccc1)[C@]1(C(=O)Nc3ccccc31)[C@H]1CCCN12 ZINC000252694851 570094929 /nfs/dbraw/zinc/09/49/29/570094929.db2.gz QUGCUCOKYHBCCE-SAYRZEODSA-N 1 0 483.955 4.355 50 0 JIAARO Cn1c2ccccc2nc1C[N@@H+]1CCC[C@@H](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1 ZINC000253612890 570104845 /nfs/dbraw/zinc/10/48/45/570104845.db2.gz IKQBXIQXBKXZQZ-LJQANCHMSA-N 1 0 485.554 4.153 50 0 JIAARO COc1ccc(C[NH2+][C@@H]2CCc3c(sc4ncn(Cc5ccccc5)c(=O)c43)C2)cc1OC ZINC000299759435 570174505 /nfs/dbraw/zinc/17/45/05/570174505.db2.gz RITQUYPUSLMVRD-LJQANCHMSA-N 1 0 461.587 4.171 50 0 JIAARO COc1cc(CN2C(=O)CC[C@@H]3C[N@@H+](Cc4ccc(F)cc4F)CC[C@@H]32)cc(OC)c1OC ZINC000299761167 570174639 /nfs/dbraw/zinc/17/46/39/570174639.db2.gz SQSSARPGKCROPF-NQIIRXRSSA-N 1 0 460.521 4.004 50 0 JIAARO O=c1c2c(ncn1CCc1ccccc1Cl)sc1c2CC[C@H]([NH2+]Cc2ccccn2)C1 ZINC000299770118 570175629 /nfs/dbraw/zinc/17/56/29/570175629.db2.gz LSQWBUJEBFVJHM-KRWDZBQOSA-N 1 0 450.995 4.396 50 0 JIAARO CCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CC[NH+](CC)CC)cc1OC ZINC000002436623 194161260 /nfs/dbraw/zinc/16/12/60/194161260.db2.gz UUCRNNGOHQXVHM-XMMPIXPASA-N 1 0 464.562 4.477 50 0 JIAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1cn(CC(C)C)c(=O)c2cc(OC)c(OC)cc12 ZINC000004101929 194377831 /nfs/dbraw/zinc/37/78/31/194377831.db2.gz NCRPSOQXGUPGPE-LJQANCHMSA-N 1 0 457.615 4.059 50 0 aggregator JIAARO CC[NH+](CC)CCCNC(=O)[C@@H]1CCC(=O)N(c2ccc(OC)cc2)[C@H]1c1ccc(F)cc1 ZINC000004104193 194378103 /nfs/dbraw/zinc/37/81/03/194378103.db2.gz HUADSSMDNKAKND-NOZRDPDXSA-N 1 0 455.574 4.167 50 0 JIAARO COc1cccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2CCC(=O)NCC[NH+](C)C)c1 ZINC000009614604 194822142 /nfs/dbraw/zinc/82/21/42/194822142.db2.gz YOPHXLNMOHBRGJ-LJAQVGFWSA-N 1 0 496.611 4.457 50 0 JIAARO CCOC(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)CSc2ccc(Cl)cc2)c1 ZINC000009908029 195018958 /nfs/dbraw/zinc/01/89/58/195018958.db2.gz GBTSYWHHFXJYCO-UHFFFAOYSA-N 1 0 462.015 4.389 50 0 JIAARO CC[NH+]1CCN(c2ccc(C(=O)OC)cc2NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)CC1 ZINC000009908013 195019026 /nfs/dbraw/zinc/01/90/26/195019026.db2.gz XGAGQPVJJXVWGB-HNNXBMFYSA-N 1 0 480.392 4.328 50 0 JIAARO CCCn1c(C[NH+]2CCCCCC2)nc2cc(NC(=O)Cn3nc(C)c4ccccc4c3=O)ccc21 ZINC000009942520 195030294 /nfs/dbraw/zinc/03/02/94/195030294.db2.gz QDMSSSBMRLYDOH-UHFFFAOYSA-N 1 0 486.620 4.479 50 0 JIAARO CCOc1ccc(N2C(=O)C[C@@H]([NH2+]C3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)C2=O)cc1 ZINC000009933919 195025949 /nfs/dbraw/zinc/02/59/49/195025949.db2.gz HHERKXNYLZPXNY-LJQANCHMSA-N 1 0 496.917 4.043 50 0 JIAARO COc1ccc([C@@H](CNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3)c2)[NH+](C)C)cc1 ZINC000012605048 195050313 /nfs/dbraw/zinc/05/03/13/195050313.db2.gz CCMOXNACJFDDOB-XMMPIXPASA-N 1 0 481.618 4.146 50 0 JIAARO Cc1cccc(NS(=O)(=O)c2ccc(C(=O)NC[C@@H](c3ccccc3)[NH+](C)C)cc2)c1C ZINC000012631535 195063739 /nfs/dbraw/zinc/06/37/39/195063739.db2.gz KCTHSJKBKMELEJ-DEOSSOPVSA-N 1 0 451.592 4.137 50 0 JIAARO COc1ccccc1[C@H](CNC(=O)c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)[NH+]1CCCC1 ZINC000012797648 195137157 /nfs/dbraw/zinc/13/71/57/195137157.db2.gz LEQUPSXAEPEAHR-DEOSSOPVSA-N 1 0 497.592 4.202 50 0 JIAARO CC(C)n1c(=O)c2ccc(Cl)cc2nc1SCC(=O)N[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000012808936 195143320 /nfs/dbraw/zinc/14/33/20/195143320.db2.gz GNCMEKOEHXFFPY-LJQANCHMSA-N 1 0 471.026 4.114 50 0 JIAARO COc1ccc(C[N@H+](CC(=O)NCC(=O)Nc2ccc(F)cc2)[C@@H](C)Cc2cccs2)cc1 ZINC000012858658 195158530 /nfs/dbraw/zinc/15/85/30/195158530.db2.gz DSJCEPHUPGAGMW-SFHVURJKSA-N 1 0 469.582 4.084 50 0 JIAARO Brc1ccc(-c2csc3ncnc(NC[C@H]([C@@H]4CCOC4)[NH+]4CCOCC4)c23)cc1 ZINC000012858184 195158504 /nfs/dbraw/zinc/15/85/04/195158504.db2.gz QWGBPGOTLDUCCK-VQIMIIECSA-N 1 0 489.439 4.270 50 0 JIAARO COc1ccc2cc(C[N@H+](C)CCC(=O)Nc3sc4c(c3C(N)=O)CCCC4)ccc2c1 ZINC000012907179 195180279 /nfs/dbraw/zinc/18/02/79/195180279.db2.gz HUYWOVPDHFZRKJ-UHFFFAOYSA-N 1 0 451.592 4.348 50 0 JIAARO Cc1oc2cc3oc(=O)c(CC(=O)NCC4([NH+]5CCN(C)CC5)CCCCC4)c(C)c3cc2c1C ZINC000020646592 195195309 /nfs/dbraw/zinc/19/53/09/195195309.db2.gz AYHIRMXLFSKZMH-UHFFFAOYSA-N 1 0 479.621 4.073 50 0 JIAARO O=C(NCc1nnc2n1CC[N@@H+](Cc1cccc(Oc3ccccc3)c1)CC2)c1cccc(F)c1 ZINC000020905589 195245028 /nfs/dbraw/zinc/24/50/28/195245028.db2.gz XRSUQHGYFDTZLS-UHFFFAOYSA-N 1 0 471.536 4.198 50 0 JIAARO COc1ccc2cc3n(c2c1)C[C@](C)(C(=O)NCCC[N@H+]1C[C@H](C)C[C@H](C)C1)N(CCC(C)C)C3=O ZINC000020918462 195247039 /nfs/dbraw/zinc/24/70/39/195247039.db2.gz WWCXLMRPOQKOEJ-UETOGOEVSA-N 1 0 496.696 4.395 50 0 JIAARO COc1cc(NC(=O)C2=C(C)OCCS2)c(Cl)cc1C(=O)NCCC[N@@H+]1CCC[C@@H](C)C1 ZINC000020920037 195247433 /nfs/dbraw/zinc/24/74/33/195247433.db2.gz MEDYIKFTLAWFPN-OAHLLOKOSA-N 1 0 482.046 4.134 50 0 JIAARO Cc1ccc(C)c(C[NH+]2CCC(CNS(=O)(=O)c3ccc4c(c3)NC(=O)C[C@@H](C)S4)CC2)c1 ZINC000020977355 195258427 /nfs/dbraw/zinc/25/84/27/195258427.db2.gz UIPVDGUAXQOCOY-LJQANCHMSA-N 1 0 487.691 4.317 50 0 JIAARO Cc1nn(-c2cccc(C)c2)c(-n2cccc2)c1C(=O)NCCC[N@@H+]1CCc2ccccc2C1 ZINC000020979385 195258852 /nfs/dbraw/zinc/25/88/52/195258852.db2.gz JOKFEXDBOGGXHG-UHFFFAOYSA-N 1 0 453.590 4.458 50 0 JIAARO COc1ccc(C(=O)NCCc2nnc3n2CC[N@@H+](Cc2cccc(-c4ccccc4C)c2)CC3)cc1 ZINC000020999608 195265290 /nfs/dbraw/zinc/26/52/90/195265290.db2.gz VAYWNEFDJCLQJT-UHFFFAOYSA-N 1 0 495.627 4.293 50 0 JIAARO O=C(c1cccc(N2CCNC2=O)c1)N(CC[NH+]1CCCC1)Cc1ccc(Cl)c(Cl)c1 ZINC000058062841 195363844 /nfs/dbraw/zinc/36/38/44/195363844.db2.gz UEBKJBUMNDOLOA-UHFFFAOYSA-N 1 0 461.393 4.261 50 0 JIAARO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)c1ccc(CN2CCCC2=O)cc1 ZINC000058160664 195368695 /nfs/dbraw/zinc/36/86/95/195368695.db2.gz FRHWMMQAIRUKOQ-UHFFFAOYSA-N 1 0 468.601 4.384 50 0 JIAARO Cc1ccc(Cl)cc1N1CC[NH+](C[C@@H]2C(=O)O[C@@H]3CC4=CCC[C@@H](C)[C@@]4(C)[C@H](O)[C@H]23)CC1 ZINC000059415126 195399347 /nfs/dbraw/zinc/39/93/47/195399347.db2.gz AQMMEIYJVYEMNA-VTYUSMEZSA-N 1 0 459.030 4.055 50 0 biogenic JIAARO O=C1C[C@@H](N2CC[NH+](C34CC5CC(CC(C5)C3)C4)CC2)C(=O)N1c1ccc(OC(F)(F)Cl)cc1 ZINC000096287208 130030298 /nfs/dbraw/zinc/03/02/98/130030298.db2.gz DNPKIZHYZNGQIO-WWKNUYBVSA-N 1 0 493.982 4.073 50 0 JIAARO Cc1cccc(Cl)c1S(=O)(=O)Oc1ccc(CN(CC[NH+](C)C)C(=O)c2ccco2)cc1 ZINC000096293906 130048570 /nfs/dbraw/zinc/04/85/70/130048570.db2.gz IMLRMNSMBCYRAQ-UHFFFAOYSA-N 1 0 476.982 4.213 50 0 JIAARO CC(C)C[C@]1(C2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)NC(=O)N(CCc2cccs2)C1=O ZINC000012281349 519425016 /nfs/dbraw/zinc/42/50/16/519425016.db2.gz GRYSYPZSUCVWNZ-AREMUKBSSA-N 1 0 483.634 4.268 50 0 JIAARO CC(=O)N1CCC([NH+]2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3ccsc3)CC2)CC1 ZINC000014964186 519511380 /nfs/dbraw/zinc/51/13/80/519511380.db2.gz RGLKPKGTHNBUQT-RUZDIDTESA-N 1 0 471.642 4.293 50 0 JIAARO CC(C)CN1C(=O)N(CCCc2cccnc2)C(=O)C12CC[NH+](Cc1cc3ccccc3[nH]1)CC2 ZINC000014749200 519719349 /nfs/dbraw/zinc/71/93/49/519719349.db2.gz JRJNXWRDBIVBNV-UHFFFAOYSA-N 1 0 473.621 4.451 50 0 JIAARO CC(C)[C@@H]([NH2+]C[C@@H](O)COCc1ccccc1)c1nc(-c2ccc(Br)cc2)no1 ZINC000036155029 519798903 /nfs/dbraw/zinc/79/89/03/519798903.db2.gz UPRGPGQNLZYJLK-WOJBJXKFSA-N 1 0 460.372 4.364 50 0 JIAARO CC(C)[C@H]([NH2+]C[C@@H](O)COCc1ccccc1)c1nc(-c2ccc(Br)cc2)no1 ZINC000036155027 519820812 /nfs/dbraw/zinc/82/08/12/519820812.db2.gz UPRGPGQNLZYJLK-UXHICEINSA-N 1 0 460.372 4.364 50 0 JIAARO CCC[NH+]1CCN(CCCNC(=O)c2cccc([C@H]3CCCN(C(=O)Nc4ccccc4)C3)c2)CC1 ZINC000033035814 519858050 /nfs/dbraw/zinc/85/80/50/519858050.db2.gz JXERTGFZHLFQLJ-SANMLTNESA-N 1 0 491.680 4.246 50 0 JIAARO CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)C[C@@H]1CCCO1 ZINC000036306849 520155558 /nfs/dbraw/zinc/15/55/58/520155558.db2.gz BMUXZGFXTRAJCT-YADHBBJMSA-N 1 0 483.584 4.397 50 0 JIAARO CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1OC)C[C@H](O)Cc1ccccc1 ZINC000036310000 520318079 /nfs/dbraw/zinc/31/80/79/520318079.db2.gz XSDFBYVWSWWGRS-VWNXMTODSA-N 1 0 494.657 4.187 50 0 JIAARO CCCC[N@H+](C)CCCN1C(=O)c2cc3occc3n2C[C@]1(C)C(=O)NC1CCCCCC1 ZINC000021811826 520400873 /nfs/dbraw/zinc/40/08/73/520400873.db2.gz NHRZNCRSGHSAQE-AREMUKBSSA-N 1 0 456.631 4.410 50 0 JIAARO CC[NH+](CC)CCNC(=O)/C(=C/c1cc2ccc(OC)cc2nc1Cl)NC(=O)c1ccccc1 ZINC000033435694 520665509 /nfs/dbraw/zinc/66/55/09/520665509.db2.gz MRTUKVGWIBUVOQ-KQWNVCNZSA-N 1 0 480.996 4.126 50 0 JIAARO CC[NH+](CC)CCNC(=O)[C@H](C)C1CCN(C(=O)c2sc(-c3ccc(C)cc3)nc2C)CC1 ZINC000065006503 520680534 /nfs/dbraw/zinc/68/05/34/520680534.db2.gz SOKSQQIYBDZJNM-LJQANCHMSA-N 1 0 470.683 4.373 50 0 JIAARO CC1CCC(NC(=O)[C@@]2(C)Cn3c4ccoc4cc3C(=O)N2CCC[N@@H+]2CCCC[C@@H]2C)CC1 ZINC000021811102 520951912 /nfs/dbraw/zinc/95/19/12/520951912.db2.gz IFKGYTUXZYXLRX-DNGGPVNVSA-N 1 0 468.642 4.408 50 0 JIAARO CCOc1ccc2nc(N3CCC([NH+]4CCC([C@@H](O)c5cccnc5)CC4)CC3)nc(C)c2c1 ZINC000012247580 521301358 /nfs/dbraw/zinc/30/13/58/521301358.db2.gz BMHFDOFVJZQFCY-AREMUKBSSA-N 1 0 461.610 4.146 50 0 JIAARO CCC[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1OC)[C@@H](C)C(C)(C)O ZINC000036310267 521539446 /nfs/dbraw/zinc/53/94/46/521539446.db2.gz PEBXMNDORWCQKU-ICSRJNTNSA-N 1 0 460.640 4.133 50 0 JIAARO CCN1CCN(C(=O)c2ccc(N3CCC([NH2+][C@@H](C)Cn4ccc5ccccc54)CC3)cc2)CC1 ZINC000014884067 521670297 /nfs/dbraw/zinc/67/02/97/521670297.db2.gz WOLKZVCQCXVKKJ-QHCPKHFHSA-N 1 0 473.665 4.066 50 0 JIAARO CC[NH+]1CCN(CCCNC(=O)c2oc3c(c2C)-c2nn(Cc4ccc(Cl)cc4)cc2CC3)CC1 ZINC000020490104 521682199 /nfs/dbraw/zinc/68/21/99/521682199.db2.gz KGOKBWVXHUGONX-UHFFFAOYSA-N 1 0 496.055 4.009 50 0 JIAARO CC[NH+]1CCN(c2ccccc2NC(=O)c2ccc(OCc3c(C)noc3C)c(OC)c2)CC1 ZINC000012523529 521699982 /nfs/dbraw/zinc/69/99/82/521699982.db2.gz GJBZOYNFNJFYQN-UHFFFAOYSA-N 1 0 464.566 4.273 50 0 JIAARO C[NH+](C)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(-c2cc(C(F)(F)F)on2)s1 ZINC000008619178 521751226 /nfs/dbraw/zinc/75/12/26/521751226.db2.gz SSCJRAHCOGCHKQ-UHFFFAOYSA-N 1 0 459.515 4.174 50 0 JIAARO COc1cc(-c2nc(C)c(C(=O)NC[C@@H]3CCC[N@@H+]4CCCC[C@H]34)s2)cc(OC)c1OC ZINC000012296473 521900435 /nfs/dbraw/zinc/90/04/35/521900435.db2.gz XBEGAANAXFJHLU-FUHWJXTLSA-N 1 0 459.612 4.139 50 0 biogenic JIAARO CC[C@@H](C)[N@H+](CCNC(=O)[C@@H](C)n1c2ccccc2c2nc(=O)cc(C)n21)C1CCCCC1 ZINC000020464925 522087353 /nfs/dbraw/zinc/08/73/53/522087353.db2.gz HCQWBOBVHDCQMS-UYAOXDASSA-N 1 0 451.615 4.068 50 0 JIAARO COC(=O)c1ccc2c(c1)nc(N1CC[NH+](C3CCCCC3)CC1)n(-c1ccc(Cl)cc1)c2=O ZINC000033300509 522183243 /nfs/dbraw/zinc/18/32/43/522183243.db2.gz HAGNRRVPJDYEMB-UHFFFAOYSA-N 1 0 480.996 4.280 50 0 JIAARO COc1cc(C[NH2+]Cc2cc3ccc(SC)cc3nc2N2CCC[C@H](CO)C2)cc(OC)c1OC ZINC000012217387 522464633 /nfs/dbraw/zinc/46/46/33/522464633.db2.gz YYUMANAUMXJHKG-SFHVURJKSA-N 1 0 497.661 4.481 50 0 JIAARO C[N@H+](CCNC(=O)c1c(=O)n(-c2ccc(F)cc2)cc2c1CC(C)(C)CC2=O)C1CCCCC1 ZINC000065000232 522859905 /nfs/dbraw/zinc/85/99/05/522859905.db2.gz XFFBWAKHBVYCNN-UHFFFAOYSA-N 1 0 467.585 4.126 50 0 JIAARO CC[C@H]1C[N@H+](CCC(=O)NCc2csc(Cc3ccccc3)n2)Cc2cc(OC)ccc2O1 ZINC000012328654 523276857 /nfs/dbraw/zinc/27/68/57/523276857.db2.gz SBLGBVZTDISGFH-QFIPXVFZSA-N 1 0 465.619 4.422 50 0 JIAARO CN(Cc1ccccc1)C(=O)c1nn(C)c2c1C[C@H]([N@H+](C)Cc1nc3ccccc3s1)CC2 ZINC000014747135 523342625 /nfs/dbraw/zinc/34/26/25/523342625.db2.gz HEIKJCRRQXUFEW-LJQANCHMSA-N 1 0 459.619 4.291 50 0 JIAARO CC[C@H](C(=O)NCCC[N@H+]1C[C@H](C)C[C@H](C)C1)n1c(C)c2cnn(-c3ccccc3)c(=O)c2c1C ZINC000020416978 523772888 /nfs/dbraw/zinc/77/28/88/523772888.db2.gz LIIPXLIZLLQWME-OHUGHZGNSA-N 1 0 477.653 4.239 50 0 JIAARO COCCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CC[NH+](Cc1cccc(-c3ccco3)c1)CC2 ZINC000014745259 523799585 /nfs/dbraw/zinc/79/95/85/523799585.db2.gz KOULCDKKHAHZDE-UHFFFAOYSA-N 1 0 499.611 4.359 50 0 JIAARO COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CC[NH+](CC[C@H](C)c1ccc(C)o1)CC2 ZINC000014748718 523801082 /nfs/dbraw/zinc/80/10/82/523801082.db2.gz DCLRJBYTURIAOV-FQEVSTJZSA-N 1 0 483.609 4.036 50 0 JIAARO COCCN1C(=O)N(Cc2cccnc2)C(=O)C12CC[NH+](Cc1ccc3c(c1)Cc1ccccc1-3)CC2 ZINC000014744423 523804062 /nfs/dbraw/zinc/80/40/62/523804062.db2.gz TUWUTXKGERNUOV-UHFFFAOYSA-N 1 0 496.611 4.098 50 0 JIAARO C[NH+]1CCN(c2cc(-c3ccccc3)nc(SCc3cccc(C(=O)N4CCCC4)c3)n2)CC1 ZINC000036038712 523921844 /nfs/dbraw/zinc/92/18/44/523921844.db2.gz JGTMXURCRTYDED-UHFFFAOYSA-N 1 0 473.646 4.424 50 0 JIAARO COc1ccc(C[N@@H+](Cc2ccc3c(c2)OCO3)C[C@H](O)COCc2ccccc2)cc1OC ZINC000036095866 524014734 /nfs/dbraw/zinc/01/47/34/524014734.db2.gz MLISGACYGYSOIP-QHCPKHFHSA-N 1 0 465.546 4.012 50 0 JIAARO COc1ccc(CN2C(=O)N(CC(C)C)C3(CC[NH+](C4Cc5ccccc5C4)CC3)C2=O)cc1 ZINC000014732545 524019647 /nfs/dbraw/zinc/01/96/47/524019647.db2.gz RDROLSHMEWNBBV-UHFFFAOYSA-N 1 0 461.606 4.117 50 0 JIAARO COc1ccc(C[NH+]2CCC(O)(c3ccc4oc(C(=O)N5CCSCC5)cc4c3)CC2)cc1OC ZINC000014983218 524024959 /nfs/dbraw/zinc/02/49/59/524024959.db2.gz OAXYZCWKEVEEJO-UHFFFAOYSA-N 1 0 496.629 4.123 50 0 JIAARO COc1ccc(C[N@H+]2CCc3nnc([C@H](NC(=O)c4ccoc4)C(C)C)n3CC2)c2ccccc12 ZINC000012281612 524039795 /nfs/dbraw/zinc/03/97/95/524039795.db2.gz RMYYVMFROHMOQO-RUZDIDTESA-N 1 0 473.577 4.218 50 0 JIAARO CCc1ccc([C@H](CNC(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)[NH+](C)C)cc1 ZINC000022684015 524048885 /nfs/dbraw/zinc/04/88/85/524048885.db2.gz MNQOUQKQFGDDFF-IBGZPJMESA-N 1 0 466.632 4.168 50 0 JIAARO C[C@H]1CCC[N@H+](CCCNC(=O)c2cccc(NC(=O)c3nnc(COc4ccccc4)s3)c2)C1 ZINC000033027266 524087555 /nfs/dbraw/zinc/08/75/55/524087555.db2.gz XQZYPCUGMRCWCS-IBGZPJMESA-N 1 0 493.633 4.221 50 0 JIAARO C[C@@H]1CCCC[C@@H]1NC(=O)[C@@]1(C)Cn2c3ccoc3cc2C(=O)N1CC[N@H+](C)C1CCCCC1 ZINC000021811423 524141459 /nfs/dbraw/zinc/14/14/59/524141459.db2.gz RMRXTYKQFSVLDO-WXJXEWBDSA-N 1 0 468.642 4.408 50 0 JIAARO Cc1cccc(C[NH+]2CCC(O)(c3ccc4oc(C(=O)N5C[C@@H](C)O[C@@H](C)C5)cc4c3)CC2)c1 ZINC000012456994 524388217 /nfs/dbraw/zinc/38/82/17/524388217.db2.gz ZZQGPGCEWIHZHD-OYRHEFFESA-N 1 0 462.590 4.474 50 0 JIAARO COc1ccccc1C[NH+]1CCC2(CC[C@@H](CNC(=O)[C@H](C)Oc3cccc(Cl)c3)O2)CC1 ZINC000014994029 524449231 /nfs/dbraw/zinc/44/92/31/524449231.db2.gz KLLXPUWAWIYIQW-CVDCTZTESA-N 1 0 473.013 4.446 50 0 JIAARO C[C@H](Cc1cncs1)[NH2+]C1CCN(c2ccc(CC(=O)NCCc3cccc(F)c3)cc2)CC1 ZINC000014976368 524766037 /nfs/dbraw/zinc/76/60/37/524766037.db2.gz BKGNKHVYYSOXES-HXUWFJFHSA-N 1 0 480.653 4.373 50 0 JIAARO C[C@H](Cn1ccc2ccccc21)[NH2+]C1CCN(c2ccc(NC(=O)c3cnccn3)cc2)CC1 ZINC000014997792 524769240 /nfs/dbraw/zinc/76/92/40/524769240.db2.gz CZQXAQKUEJYSKH-HXUWFJFHSA-N 1 0 454.578 4.331 50 0 JIAARO Cc1cccc(Oc2c(C[N@H+](C[C@@H](O)CN3CCOCC3)CC3CC3)c(-c3ccccc3)nn2C)c1 ZINC000036306622 524782919 /nfs/dbraw/zinc/78/29/19/524782919.db2.gz ITHXRLJMXGGAPP-VWLOTQADSA-N 1 0 490.648 4.093 50 0 JIAARO COc1ccc(OC)c(CN2CC[NH+](CCC(=O)Nc3cc(Cl)ccc3Cl)CC2)c1 ZINC000022933181 524828329 /nfs/dbraw/zinc/82/83/29/524828329.db2.gz GDOZMCVDHCCGRE-UHFFFAOYSA-N 1 0 452.382 4.157 50 0 JIAARO C[C@@H](Cc1cncs1)[NH2+]C1CCN(c2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1 ZINC000012244901 524943906 /nfs/dbraw/zinc/94/39/06/524943906.db2.gz PTKFTHXXHNJLCN-SFHVURJKSA-N 1 0 456.637 4.134 50 0 JIAARO Cc1cc(N2CCC(C(=O)NCC[C@H](C)[NH+]3CCCC3)CC2)n2nc(-c3ccc(F)cc3)cc2n1 ZINC000033275063 525051523 /nfs/dbraw/zinc/05/15/23/525051523.db2.gz WTJYCQWFLLJDKX-FQEVSTJZSA-N 1 0 478.616 4.051 50 0 JIAARO C[C@@H](NC(=O)c1ccc(C[N@H+](CCO)Cc2ccccc2)[nH]c1=O)c1cccc2ccccc21 ZINC000014957941 525324641 /nfs/dbraw/zinc/32/46/41/525324641.db2.gz TXJRFGPLNHXWBO-HXUWFJFHSA-N 1 0 455.558 4.014 50 0 JIAARO COc1cccc(C(=O)N(Cc2ccc(C)cc2)c2cccc(CC(=O)NCC[NH+](C)C)c2)c1 ZINC000037601505 525791403 /nfs/dbraw/zinc/79/14/03/525791403.db2.gz FENSERSGIAIGKU-UHFFFAOYSA-N 1 0 459.590 4.071 50 0 JIAARO COc1cccc(C[N@H+](C[C@H](O)COc2ccccc2)C[C@@H]2CC(c3ccc(F)cc3)=NO2)c1 ZINC000036146856 525923825 /nfs/dbraw/zinc/92/38/25/525923825.db2.gz WYVSJIRABXPAHG-OZXSUGGESA-N 1 0 464.537 4.269 50 0 JIAARO Cc1cnc(C[NH2+][C@@H]2CCc3c(sc4ncn(CCc5ccccc5Cl)c(=O)c34)C2)cn1 ZINC000014954426 526044319 /nfs/dbraw/zinc/04/43/19/526044319.db2.gz OREBYMGZWLYTGQ-QGZVFWFLSA-N 1 0 466.010 4.100 50 0 JIAARO CSc1ccc2cc(C[NH2+]Cc3cccnc3)c(=O)n(C[C@@H]3COc4ccccc4O3)c2c1 ZINC000014889636 526081836 /nfs/dbraw/zinc/08/18/36/526081836.db2.gz IVHRBDIXYHDMCR-OAQYLSRUSA-N 1 0 459.571 4.248 50 0 JIAARO Cc1cc(C(=O)N(C)[C@H](Cc2ccccc2)C2CC[NH+](Cc3cccc4nccnc34)CC2)n(C)n1 ZINC000014991758 526227716 /nfs/dbraw/zinc/22/77/16/526227716.db2.gz ZOEDFVOHVYFELP-AREMUKBSSA-N 1 0 482.632 4.267 50 0 JIAARO Cc1nnc2c(N3CC[NH+](Cc4ccccc4)CC3)nc3ccc(C(=O)c4ccccc4)cc3n12 ZINC000016363482 526410034 /nfs/dbraw/zinc/41/00/34/526410034.db2.gz AVGYUAWSVVKZBG-UHFFFAOYSA-N 1 0 462.557 4.139 50 0 JIAARO Cc1noc(/C=C\c2ccc(S(=O)(=O)N3CCC([NH+]4CCCCC4)CC3)cc2)c1NC(=O)C1CC1 ZINC000033171127 526460866 /nfs/dbraw/zinc/46/08/66/526460866.db2.gz HDPNNGCSHZXDOD-GHXNOFRVSA-N 1 0 498.649 4.141 50 0 JIAARO O=C(c1ccc(Nc2nn3c(nc4ccccc4c3=O)s2)cc1)N1CC[NH+](C2CCCCC2)CC1 ZINC000033252242 526702281 /nfs/dbraw/zinc/70/22/81/526702281.db2.gz STNRVCXVWIAZCP-UHFFFAOYSA-N 1 0 488.617 4.138 50 0 JIAARO Cc1sc2nc(C[N@H+](C[C@@H](O)COCc3ccccc3)C3CCCCC3)[nH]c(=O)c2c1C ZINC000036204642 526890972 /nfs/dbraw/zinc/89/09/72/526890972.db2.gz UJNFASIJFSPMDQ-OAQYLSRUSA-N 1 0 455.624 4.314 50 0 JIAARO O=C(COc1ccc(Br)cc1C[NH2+]CCc1ccccc1)NCc1ccccc1 ZINC000020500744 526948925 /nfs/dbraw/zinc/94/89/25/526948925.db2.gz QVNGMABYAJCBMB-UHFFFAOYSA-N 1 0 453.380 4.477 50 0 JIAARO O=C1Nc2ccc(Cl)cc2[C@]12[NH2+][C@H](Cc1ccccc1)[C@H]1C(=O)N(C3CCCCCC3)C(=O)[C@H]12 ZINC000020517950 527089000 /nfs/dbraw/zinc/08/90/00/527089000.db2.gz GUNBQMLEIIYJJG-IQXSCUCBSA-N 1 0 477.992 4.026 50 0 JIAARO O=C(Cc1ccc(N2CCC([NH2+]CC[C@H]3COc4ccccc4O3)CC2)cc1)NCc1ccccc1 ZINC000014971492 527235814 /nfs/dbraw/zinc/23/58/14/527235814.db2.gz AZNRFEFIDSOGLM-MHZLTWQESA-N 1 0 485.628 4.334 50 0 JIAARO Cc1ccc2c(c1)[C@H]1C[N@@H+](C)CC[C@H]1N2C(=O)COc1ccc(N(C)C(=O)c2ccccc2)cc1 ZINC000003237274 554435127 /nfs/dbraw/zinc/43/51/27/554435127.db2.gz MPZWZQXPEIPROY-XNMGPUDCSA-N 1 0 469.585 4.485 50 0 JIAARO Cc1oc(-c2ccc(Cl)cc2)nc1C[N@@H+]1CCC[C@H](C(=O)N2CCN(C(=O)c3ccco3)CC2)C1 ZINC000006577318 554552652 /nfs/dbraw/zinc/55/26/52/554552652.db2.gz QAEDBZFLINADKW-FQEVSTJZSA-N 1 0 496.995 4.093 50 0 JIAARO Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc(N3CC[NH+](C)CC3)nc2)cc1 ZINC000008752105 554653869 /nfs/dbraw/zinc/65/38/69/554653869.db2.gz PMYLPJVJIZPZMI-UHFFFAOYSA-N 1 0 452.562 4.247 50 0 JIAARO COc1ccc(-c2c(C)oc3cc(OCC[N@@H+]4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)ccc3c2=O)cc1 ZINC000008878571 554773984 /nfs/dbraw/zinc/77/39/84/554773984.db2.gz BNNGYPJGSHPZJA-IRLDBZIGSA-N 1 0 498.579 4.437 50 0 biogenic JIAARO O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)NCc1ccc(C[NH+]2CCCC2)cc1 ZINC000008898069 554788430 /nfs/dbraw/zinc/78/84/30/554788430.db2.gz SZZVMVDWRKQILT-UHFFFAOYSA-N 1 0 458.587 4.037 50 0 JIAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O ZINC000008933077 554826648 /nfs/dbraw/zinc/82/66/48/554826648.db2.gz MMSUPAUXFUREDL-HSZRJFAPSA-N 1 0 485.632 4.170 50 0 JIAARO COc1ccc(OC)c(NC(=O)[C@@H]2C[C@H](C(C)C)[NH2+][C@@]23C(=O)Nc2c3cc(C)cc2Cl)c1 ZINC000009058848 554877635 /nfs/dbraw/zinc/87/76/35/554877635.db2.gz XDHHNXATEBSGJO-NVTAWBTOSA-N 1 0 457.958 4.086 50 0 JIAARO CC[N@@H+]1CCC[C@H]1CNC(=O)c1cnn(-c2ccccc2)c1C1CCN(C(=O)OC(C)(C)C)CC1 ZINC000009227850 555000980 /nfs/dbraw/zinc/00/09/80/555000980.db2.gz MREQFXUVASCXOE-QFIPXVFZSA-N 1 0 481.641 4.201 50 0 JIAARO CC[C@@H](C(=O)NCCC[N@@H+]1CCc2ccccc2C1)n1nc(C)c2sc3ccccc3c2c1=O ZINC000009289387 555063645 /nfs/dbraw/zinc/06/36/45/555063645.db2.gz CMMFYWSTSNNPPA-QFIPXVFZSA-N 1 0 474.630 4.435 50 0 JIAARO CN1C(=O)c2ccccc2[C@@H](C(=O)NCCC[N@@H+]2CCc3ccccc3C2)[C@H]1c1cccs1 ZINC000009432397 555201492 /nfs/dbraw/zinc/20/14/92/555201492.db2.gz ZJAIYEBJKKQQCR-JWQCQUIFSA-N 1 0 459.615 4.223 50 0 JIAARO Cc1noc(C)c1COc1ccc(CC(=O)Nc2cc(Cl)ccc2N2CC[NH+](C)CC2)cc1 ZINC000009493282 555275083 /nfs/dbraw/zinc/27/50/83/555275083.db2.gz WHCFLDDGLNRORQ-UHFFFAOYSA-N 1 0 468.985 4.457 50 0 JIAARO COc1ccc([C@H](CNC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc32)[NH+]2CCCC2)cc1 ZINC000009495486 555280030 /nfs/dbraw/zinc/28/00/30/555280030.db2.gz XLAXXRHUMXGWGI-SANMLTNESA-N 1 0 482.584 4.020 50 0 JIAARO COc1ccc([C@H](CNC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccs2)[NH+]2CCCCC2)cc1 ZINC000009544600 555336119 /nfs/dbraw/zinc/33/61/19/555336119.db2.gz QGITYMVFZJHSEH-DQEYMECFSA-N 1 0 491.657 4.441 50 0 JIAARO CC[N@H+](CCCNC(=O)CSc1cc(=O)n(C)c2cc(Cl)ccc12)Cc1ccccc1 ZINC000009692082 555418495 /nfs/dbraw/zinc/41/84/95/555418495.db2.gz IURABMQPIFFSFK-UHFFFAOYSA-N 1 0 458.027 4.312 50 0 JIAARO C[NH+](C)CCN(C(=O)c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1)c1nc2ccccc2s1 ZINC000009715031 555446107 /nfs/dbraw/zinc/44/61/07/555446107.db2.gz HNKKLBVEFIGSEL-UHFFFAOYSA-N 1 0 498.605 4.445 50 0 JIAARO CC[NH+](CC)CCCn1c2c(c(SCC(=O)Nc3ccc(C(F)(F)F)cc3)nc1=O)CCC2 ZINC000009745985 555477705 /nfs/dbraw/zinc/47/77/05/555477705.db2.gz NURSDJJUGDZXHQ-UHFFFAOYSA-N 1 0 482.572 4.214 50 0 JIAARO CCOc1ccccc1N1CCN(C(=O)C2CC[NH+](Cc3ccc(SC)cc3)CC2)CC1 ZINC000009805949 555518702 /nfs/dbraw/zinc/51/87/02/555518702.db2.gz QCLVESONWIPXOO-UHFFFAOYSA-N 1 0 453.652 4.368 50 0 JIAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)CSc1nc2nc(C)c(Cc3ccccc3)c(C)n2n1 ZINC000009841305 555544301 /nfs/dbraw/zinc/54/43/01/555544301.db2.gz HDDRMYWFMWAQAN-JOCHJYFZSA-N 1 0 480.682 4.195 50 0 JIAARO COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2OC32CC[NH+](C)CC2)cc1OC ZINC000013778248 555617377 /nfs/dbraw/zinc/61/73/77/555617377.db2.gz UUFKTSTWJCGRDH-LJQANCHMSA-N 1 0 472.383 4.432 50 0 JIAARO C[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OCc4ccccc4)cc3)cc2)CC1 ZINC000013946280 555658099 /nfs/dbraw/zinc/65/80/99/555658099.db2.gz LDOZHKZCMQJDSH-UHFFFAOYSA-N 1 0 460.603 4.144 50 0 JIAARO C[C@@H]([NH2+]CC(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2)c1ccc(F)c(F)c1 ZINC000014093740 555686136 /nfs/dbraw/zinc/68/61/36/555686136.db2.gz MWWKCNQHNWELJB-CQSZACIVSA-N 1 0 453.445 4.235 50 0 JIAARO COc1ccc(NS(=O)(=O)c2ccc(C(=O)Nc3ccc(C[NH+]4CCCC4)cc3)cc2)cc1 ZINC000014094315 555686432 /nfs/dbraw/zinc/68/64/32/555686432.db2.gz NOMYVWMAUZBNEL-UHFFFAOYSA-N 1 0 465.575 4.344 50 0 JIAARO COc1ccc(Cl)cc1NC(=O)C(=O)NC[C@@H](c1cccc2ccccc21)[NH+]1CCCC1 ZINC000010334207 555689537 /nfs/dbraw/zinc/68/95/37/555689537.db2.gz BMPDQUJAHWYAGZ-QFIPXVFZSA-N 1 0 451.954 4.394 50 0 JIAARO CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)NC[C@H](c1ccco1)[NH+]1CCCC1 ZINC000011558195 555787472 /nfs/dbraw/zinc/78/74/72/555787472.db2.gz KBIRXBDSLVJPRC-QUCCMNQESA-N 1 0 452.382 4.294 50 0 JIAARO CC[NH+](CC)CCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000011614769 555791629 /nfs/dbraw/zinc/79/16/29/555791629.db2.gz IOHMFDJLLRCKTJ-QHCPKHFHSA-N 1 0 480.561 4.014 50 0 JIAARO CCOc1ccccc1C[NH+]1CCC2(CC1)C(=O)N(CCCc1cccnc1)C(=O)N2CC(C)C ZINC000014531380 555818593 /nfs/dbraw/zinc/81/85/93/555818593.db2.gz UANUVJANCUFPBR-UHFFFAOYSA-N 1 0 478.637 4.368 50 0 JIAARO CC[C@]1(C2CC[NH+](Cc3ccc4ncccc4c3)CC2)NC(=O)N(CCc2scnc2C)C1=O ZINC000011787112 555820920 /nfs/dbraw/zinc/82/09/20/555820920.db2.gz ZLYQREOAYPVLBQ-AREMUKBSSA-N 1 0 477.634 4.155 50 0 JIAARO Cc1cccc(C[NH+]2CCC3(CC2)C(=O)N(Cc2ccccc2)C(=O)N3CCc2ccccc2)n1 ZINC000014535284 555824316 /nfs/dbraw/zinc/82/43/16/555824316.db2.gz COMHRMYDTWEAPR-UHFFFAOYSA-N 1 0 468.601 4.432 50 0 JIAARO Cc1cc(C)cc(CNC(=O)[C@H]2C[C@@H](C(=O)Nc3ccc(F)cc3)C[N@H+](Cc3ccncc3)C2)c1 ZINC000014536135 555825333 /nfs/dbraw/zinc/82/53/33/555825333.db2.gz JPHDMQADTKPCNN-BJKOFHAPSA-N 1 0 474.580 4.231 50 0 JIAARO CN(C)C(=O)c1nn(CC2CCCCC2)c2c1C[C@H]([NH2+]Cc1cc(-c3ccccc3)on1)CC2 ZINC000014538581 555828271 /nfs/dbraw/zinc/82/82/71/555828271.db2.gz WRRLPQOPKKTVGK-OAQYLSRUSA-N 1 0 461.610 4.467 50 0 JIAARO CCOc1ccc(C[NH+]2CCC([C@@H](Cc3ccccc3)N(C)C(=O)c3ccn(C)n3)CC2)cc1 ZINC000011869659 555845951 /nfs/dbraw/zinc/84/59/51/555845951.db2.gz UJGJDTIJNUXULV-HHHXNRCGSA-N 1 0 460.622 4.414 50 0 JIAARO Cc1ccc(F)c(C[NH2+][C@H]2CCc3c(sc4ncn(Cc5ccccn5)c(=O)c34)C2)c1F ZINC000015005201 555849920 /nfs/dbraw/zinc/84/99/20/555849920.db2.gz XITBATFBSAWSNV-HNNXBMFYSA-N 1 0 452.530 4.135 50 0 JIAARO CCN(CC[NH+](CC)CC)C(=O)c1cnn(-c2nccc(-c3cc(OC)ccc3OC)n2)c1C1CC1 ZINC000015005695 555850135 /nfs/dbraw/zinc/85/01/35/555850135.db2.gz ZAWQJTKNMYASKT-UHFFFAOYSA-N 1 0 492.624 4.028 50 0 JIAARO COc1ccc(C[NH+]2CCC3(CC2)c2ccccc2[C@@H](NC(=O)c2ccco2)[C@@H]3OC)cc1O ZINC000011964106 555870635 /nfs/dbraw/zinc/87/06/35/555870635.db2.gz VYQGAIDGSQKLBT-RPBOFIJWSA-N 1 0 462.546 4.027 50 0 JIAARO C[C@@H]1[NH2+][C@@]2(c3ccccc3N(C/C=C\c3ccccc3)C2=O)[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]21 ZINC000015276262 555891991 /nfs/dbraw/zinc/89/19/91/555891991.db2.gz CASZFFVHSFVPFL-MQKGUBBWSA-N 1 0 497.982 4.393 50 0 JIAARO CCOC(=O)N1CCN(c2nc3cc4c(cc3cc2C[NH2+][C@H]2CCOC(C)(C)C2)CCC4)CC1 ZINC000012048249 555895734 /nfs/dbraw/zinc/89/57/34/555895734.db2.gz CXBDNDIPSHMYON-QHCPKHFHSA-N 1 0 466.626 4.049 50 0 JIAARO COc1cc2c(cc1OC)C[N@@H+](C1CCN(c3cccc(NC(=O)c4cccnc4)c3)CC1)CC2 ZINC000012054223 555897590 /nfs/dbraw/zinc/89/75/90/555897590.db2.gz CGFLIQHSEFCEQP-UHFFFAOYSA-N 1 0 472.589 4.378 50 0 JIAARO C[NH+](C)CCCN(C(=O)c1ccc(Br)cc1)c1nc2cc3c(cc2s1)OCO3 ZINC000012141001 555920463 /nfs/dbraw/zinc/92/04/63/555920463.db2.gz IDLCDYBXWQJXOU-UHFFFAOYSA-N 1 0 462.369 4.386 50 0 JIAARO COc1cccc(C[C@@H](C2CC[NH+](Cc3cccc(OCCO)c3)CC2)N(C)C(=O)c2ccco2)c1 ZINC000012166915 555933411 /nfs/dbraw/zinc/93/34/11/555933411.db2.gz AAYJXRPXURAJKY-MHZLTWQESA-N 1 0 492.616 4.255 50 0 JIAARO CC(=O)N[C@@H](CC(C)C)c1nnc2n1CC[N@@H+](Cc1ccc(N(C)c3ccccc3)cc1)CC2 ZINC000012247879 555946981 /nfs/dbraw/zinc/94/69/81/555946981.db2.gz IMRIJCFMZBNTDC-VWLOTQADSA-N 1 0 460.626 4.328 50 0 JIAARO CCCC[C@@H](CC)C(=O)NCCCN1CC[NH+](CCCNC(=O)[C@@H](CC)CCCC)CC1 ZINC000022876418 555963193 /nfs/dbraw/zinc/96/31/93/555963193.db2.gz CCXXXAZPHJPDFJ-PSWAGMNNSA-N 1 0 452.728 4.049 50 0 JIAARO Cc1cc2c(cc1S(=O)(=O)NCC1CC[NH+](Cc3cccc(F)c3)CC1)[nH]c1c2C(=O)CCC1 ZINC000015733822 555979525 /nfs/dbraw/zinc/97/95/25/555979525.db2.gz PWNSVFFEIOWXSO-UHFFFAOYSA-N 1 0 483.609 4.325 50 0 JIAARO COc1ccc(-c2nn(-c3ccccc3C)cc2C[N@H+](C[C@H]2CCC(=O)N2)C(C)C)cc1F ZINC000012453647 555981084 /nfs/dbraw/zinc/98/10/84/555981084.db2.gz NYNYMGFHNZRMOL-OAQYLSRUSA-N 1 0 450.558 4.484 50 0 JIAARO Cn1ccnc1SCC(=O)Nc1ccc(C(=O)NCC2([NH+]3CCCCC3)CCCCC2)cc1 ZINC000012547913 556025090 /nfs/dbraw/zinc/02/50/90/556025090.db2.gz ABGWCVUPZHTIAZ-UHFFFAOYSA-N 1 0 469.655 4.070 50 0 JIAARO CCc1ccc([C@H](CNC(=O)c2ccc3c(c2)[nH]c(=S)n(-c2ccccc2F)c3=O)[NH+](C)C)cc1 ZINC000023236815 556033398 /nfs/dbraw/zinc/03/33/98/556033398.db2.gz CFAUZPSWYWOXHL-DEOSSOPVSA-N 1 0 490.604 4.409 50 0 JIAARO O=C1CCCCCN1Cc1nn(CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c(=S)o1 ZINC000023249110 556035188 /nfs/dbraw/zinc/03/51/88/556035188.db2.gz FWTFCWFTWDZKPG-UHFFFAOYSA-N 1 0 491.661 4.473 50 0 JIAARO O=C(NCC[NH+]1CCCCCC1)C1CCN(c2ccc(-c3ccc(Br)s3)nn2)CC1 ZINC000015864576 556040187 /nfs/dbraw/zinc/04/01/87/556040187.db2.gz GADIHHFLRGUOSB-UHFFFAOYSA-N 1 0 492.487 4.176 50 0 JIAARO CCCn1c(C[NH2+][C@@H](C)c2ccc3ccccc3c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000012559717 556050767 /nfs/dbraw/zinc/05/07/67/556050767.db2.gz GQMLUBIJYVSEIS-FQEVSTJZSA-N 1 0 492.645 4.471 50 0 JIAARO CCc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCC[NH+](CC)CC)c1 ZINC000023557133 556078195 /nfs/dbraw/zinc/07/81/95/556078195.db2.gz UBOBKUWLASFMCP-UHFFFAOYSA-N 1 0 452.624 4.422 50 0 JIAARO CC[NH+](CC)CCCn1c(SCC(=O)N(C)Cc2ccc(C)cc2C)nc2ccccc2c1=O ZINC000024105549 556122031 /nfs/dbraw/zinc/12/20/31/556122031.db2.gz VMHDQFOAJVIQTB-UHFFFAOYSA-N 1 0 480.678 4.496 50 0 JIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1ccccc1C(=O)c1ccc2c(c1)OCCO2 ZINC000024590809 556137405 /nfs/dbraw/zinc/13/74/05/556137405.db2.gz GEQUXASLEDFZQZ-UHFFFAOYSA-N 1 0 456.542 4.083 50 0 JIAARO C[C@H]([NH2+]CC(=O)N([C@@H]1CCS(=O)(=O)C1)C1CCCCC1)c1ccc(-c2ccccc2)cc1 ZINC000012936294 556151083 /nfs/dbraw/zinc/15/10/83/556151083.db2.gz OMUYCPGUWRXVOV-NBGIEHNGSA-N 1 0 454.636 4.353 50 0 JIAARO COc1ccc([C@@H](CNC(=O)CSc2nnc3c(Cl)cc(Cl)cn23)[NH+]2CCCCC2)cc1 ZINC000024966394 556165303 /nfs/dbraw/zinc/16/53/03/556165303.db2.gz SKKJTKKXMJRIQI-LJQANCHMSA-N 1 0 494.448 4.480 50 0 JIAARO CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)NC[C@H](c1ccco1)[NH+]1CCCCC1 ZINC000012976398 556169111 /nfs/dbraw/zinc/16/91/11/556169111.db2.gz FGJQWGQGQXWLKV-VQTJNVASSA-N 1 0 464.031 4.128 50 0 JIAARO COc1ccc([C@H](c2c(O)cc(C)n(Cc3cccnc3)c2=O)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000016993784 556197991 /nfs/dbraw/zinc/19/79/91/556197991.db2.gz DKAZPBRMAJMMNO-GDLZYMKVSA-N 1 0 496.611 4.226 50 0 JIAARO Cc1cc(O)c([C@@H](c2ccccc2)[NH+]2CCN(c3ccccc3)CC2)c(=O)n1Cc1cccnc1 ZINC000016993847 556198276 /nfs/dbraw/zinc/19/82/76/556198276.db2.gz XBWYGBQWWVWREW-MUUNZHRXSA-N 1 0 466.585 4.217 50 0 JIAARO COc1cccc([C@@H](CNC(=O)c2csc(COc3ccc(F)cc3)n2)[NH+]2CCCC2)c1 ZINC000013010457 556202569 /nfs/dbraw/zinc/20/25/69/556202569.db2.gz QRWAOGHNKDECMD-JOCHJYFZSA-N 1 0 455.555 4.437 50 0 JIAARO COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(C[NH+](CC(C)C)CC(C)C)C2=O)cc1 ZINC000013061599 556256858 /nfs/dbraw/zinc/25/68/58/556256858.db2.gz UOLLTPLAZUTQQL-UHFFFAOYSA-N 1 0 453.583 4.071 50 0 JIAARO CC[C@H](CO)[NH2+]C[C@@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 ZINC000026571038 556257070 /nfs/dbraw/zinc/25/70/70/556257070.db2.gz FFTZWADKOFRGAM-HUUCEWRRSA-N 1 0 470.205 4.041 50 0 JIAARO COc1ccc([C@@H](CNC(=O)c2ccc(OCc3cn4ccccc4n3)cc2)[NH+]2CCCC2)cc1 ZINC000017911916 556270934 /nfs/dbraw/zinc/27/09/34/556270934.db2.gz DYIBVEMANSQFBW-AREMUKBSSA-N 1 0 470.573 4.489 50 0 JIAARO COc1ccc([C@H](CNC(=O)[C@@H](NC(=O)c2ccc(C)cc2)C(C)C)[NH+]2CCCCC2)cc1 ZINC000013073300 556272662 /nfs/dbraw/zinc/27/26/62/556272662.db2.gz JELMLJTYFHYRSF-DQEYMECFSA-N 1 0 451.611 4.101 50 0 JIAARO COc1ccc2[nH]cc(CC[NH2+][C@@H]3CC(=O)N(c4ccc(Oc5ccccc5)cc4)C3=O)c2c1 ZINC000018088227 556285972 /nfs/dbraw/zinc/28/59/72/556285972.db2.gz JGNUSPWQBWRXMB-RUZDIDTESA-N 1 0 455.514 4.433 50 0 JIAARO COc1ccccc1[C@@H](CNC(=O)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(C)C)[NH+]1CCCC1 ZINC000027571090 556298511 /nfs/dbraw/zinc/29/85/11/556298511.db2.gz PVERPYPGUSAQLE-ZOSGKSAPSA-N 1 0 481.681 4.306 50 0 JIAARO COc1ccc([C@@H](CNC(=O)c2ccc(OCc3ccccc3)c(OC)c2)[NH+](C)C)cc1OC ZINC000013113564 556318197 /nfs/dbraw/zinc/31/81/97/556318197.db2.gz GEIZSSQTXPJRCS-JOCHJYFZSA-N 1 0 464.562 4.324 50 0 JIAARO COc1ccccc1NC(=O)c1ccc(NC(=O)CC[NH+]2CCN(c3ccccc3C)CC2)cc1 ZINC000028879898 556343189 /nfs/dbraw/zinc/34/31/89/556343189.db2.gz BCBKSTZZEUVFJR-UHFFFAOYSA-N 1 0 472.589 4.407 50 0 JIAARO Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N[C@H]2CC3(CC[NH+](C)CC3)Oc3ccccc32)cc1 ZINC000032721460 556474917 /nfs/dbraw/zinc/47/49/17/556474917.db2.gz RXLVLKFFRBJVQQ-SANMLTNESA-N 1 0 494.595 4.412 50 0 JIAARO CSCC[C@@H](NC(=O)c1ccccc1)C(=O)NCc1ccc(C[NH+]2CCC(C)CC2)cc1 ZINC000032769720 556489739 /nfs/dbraw/zinc/48/97/39/556489739.db2.gz GCUGCYMHJPNDPX-XMMPIXPASA-N 1 0 453.652 4.086 50 0 JIAARO COc1ccc([C@H](CNC(=O)c2cc(C)nc3c2nc2n3CCCCC2)[NH+]2CCCCC2)cc1 ZINC000032908095 556532108 /nfs/dbraw/zinc/53/21/08/556532108.db2.gz XBMGKWUEQBHJCN-QHCPKHFHSA-N 1 0 461.610 4.432 50 0 JIAARO CC[NH+](CC)CC(=O)N1N=C(c2ccc(Br)cc2)C[C@H]1c1cccc(OC)c1OC ZINC000032936366 556551221 /nfs/dbraw/zinc/55/12/21/556551221.db2.gz ZZJXIEKSLHDQFK-FQEVSTJZSA-N 1 0 474.399 4.486 50 0 JIAARO Cc1cc2nc(C(F)(F)F)c(=O)n([C@@H](C)C(=O)NCCC[N@H+](C)Cc3ccccc3)c2cc1C ZINC000032945079 556559618 /nfs/dbraw/zinc/55/96/18/556559618.db2.gz XKLVMFDBLOEWSP-SFHVURJKSA-N 1 0 474.527 4.231 50 0 JIAARO Cc1ccc(C)c(OC[C@H](O)C[NH+]2CCC(CN3C(=O)c4cccc5cccc(c54)C3=O)CC2)c1 ZINC000008431536 562939202 /nfs/dbraw/zinc/93/92/02/562939202.db2.gz YJOMFNKGKHAQLT-HSZRJFAPSA-N 1 0 472.585 4.205 50 0 JIAARO CCCC[N@H+](CC)CCCNC(=O)Cn1ncc2c3ccccc3n(Cc3ccccc3F)c2c1=O ZINC000008610794 562947643 /nfs/dbraw/zinc/94/76/43/562947643.db2.gz XSWBRPNAFLKAGC-UHFFFAOYSA-N 1 0 491.611 4.167 50 0 JIAARO CCOC(=O)c1ccc(N2CC[NH+](Cc3ccccc3)CC2)c(NC(=O)c2ccc(OC)cc2)c1 ZINC000057222917 569594760 /nfs/dbraw/zinc/59/47/60/569594760.db2.gz LCTLKDYVAGYCRX-UHFFFAOYSA-N 1 0 473.573 4.446 50 0 JIAARO CCn1c(C[NH2+][C@H](C)c2cccc3ccccc32)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000057296811 569596076 /nfs/dbraw/zinc/59/60/76/569596076.db2.gz IHJDJPWJECFMCK-LJQANCHMSA-N 1 0 478.618 4.081 50 0 JIAARO CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)C[NH2+][C@@H](Cc2ccccc2)c2ccccc2)c1 ZINC000057336004 569599111 /nfs/dbraw/zinc/59/91/11/569599111.db2.gz GZSAUKZSCKJITP-QFIPXVFZSA-N 1 0 472.010 4.102 50 0 JIAARO COc1ccc(OC)c(-c2nn(-c3ccccc3)cc2CCC(=O)NCC[NH+]2CCCCC2)c1 ZINC000032974994 569605965 /nfs/dbraw/zinc/60/59/65/569605965.db2.gz JDESVBDQMWCFBZ-UHFFFAOYSA-N 1 0 462.594 4.091 50 0 JIAARO Cc1ccccc1NC(=O)c1nnc(CSCC(=O)NCC[C@@H](C)[NH+]2CCCCCC2)s1 ZINC000032987344 569609415 /nfs/dbraw/zinc/60/94/15/569609415.db2.gz UBIUNZDRGGPHCP-GOSISDBHSA-N 1 0 475.684 4.103 50 0 JIAARO C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@H](C[NH+]4CCN(c5cccc(C(F)(F)F)c5)CC4)[C@H]3[C@@H](O)[C@@]21C ZINC000061997532 569609883 /nfs/dbraw/zinc/60/98/83/569609883.db2.gz ACXRFOZINXTJCC-MGPYLOASSA-N 1 0 478.555 4.112 50 0 biogenic JIAARO Cc1ccc(C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(c4cc(C)ccc4NC3=O)[C@]23c2ccccc2NC3=O)cc1 ZINC000061997749 569609948 /nfs/dbraw/zinc/60/99/48/569609948.db2.gz PICJIFBNVOJSFY-DARZMLDPSA-N 1 0 477.564 4.318 50 0 biogenic JIAARO CS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4)CC3)cc2)c1 ZINC000062726453 569614562 /nfs/dbraw/zinc/61/45/62/569614562.db2.gz ILBFRELWVGYXNI-UHFFFAOYSA-N 1 0 484.021 4.318 50 0 JIAARO CCC[NH+]1CCN(C(=O)CN(C)c2nn3c(nc(-c4ccc(CC)cc4)c3NC(C)(C)C)s2)CC1 ZINC000064703767 569624426 /nfs/dbraw/zinc/62/44/26/569624426.db2.gz QTQWDSVWJMIAHS-UHFFFAOYSA-N 1 0 497.713 4.221 50 0 JIAARO C[C@@H]1CCCC[N@@H+]1CCNC(=O)CN(C)c1nn2c(nc(-c3ccccc3)c2NC2CCCC2)s1 ZINC000064704312 569624898 /nfs/dbraw/zinc/62/48/98/569624898.db2.gz UIKSCRXEXKRMCS-LJQANCHMSA-N 1 0 495.697 4.239 50 0 JIAARO CC(C)CN(CC(C)C)C(=O)c1cc(NC(=O)c2cccc(Cl)c2)cnc1N1CC[NH2+]CC1 ZINC000065025436 569650693 /nfs/dbraw/zinc/65/06/93/569650693.db2.gz PBOOPTSBJJCMSS-UHFFFAOYSA-N 1 0 472.033 4.151 50 0 JIAARO C[NH+]1CCN(c2nc(-c3cccc(C(F)(F)F)c3)nc3c2cnn3Cc2ccccc2)CC1 ZINC000034715068 569651571 /nfs/dbraw/zinc/65/15/71/569651571.db2.gz WDEHDVCUBGLTMB-UHFFFAOYSA-N 1 0 452.484 4.312 50 0 JIAARO CC[NH+]1CCN(c2c(CN(C(=O)C3CCCC3)C3CC3)c(C)nn2-c2cccc(F)c2)CC1 ZINC000034835624 569665117 /nfs/dbraw/zinc/66/51/17/569665117.db2.gz XRCGYOLCTUBECL-UHFFFAOYSA-N 1 0 453.606 4.143 50 0 JIAARO CCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CC[NH+](CC)CC1)Cc1ccccc1OC ZINC000034836516 569665527 /nfs/dbraw/zinc/66/55/27/569665527.db2.gz DRDDABRXBIVGDG-UHFFFAOYSA-N 1 0 465.617 4.492 50 0 JIAARO C[C@@H]1CCC[C@H](NC(=O)[C@]2(C)Cn3c4ccccc4nc3C(=O)N2CCC[NH+]2CCCCCC2)[C@@H]1C ZINC000035325573 569680743 /nfs/dbraw/zinc/68/07/43/569680743.db2.gz IWZQPZZNBSRXNY-NBOGMJGSSA-N 1 0 493.696 4.458 50 0 JIAARO CC[NH+]1CCC2(CC1)N=C(SCC(=O)Nc1cccc(F)c1)C(c1ccc(OC)cc1)=N2 ZINC000035372766 569683377 /nfs/dbraw/zinc/68/33/77/569683377.db2.gz MCXLJVGSHGVLLK-UHFFFAOYSA-N 1 0 454.571 4.219 50 0 JIAARO Cc1cccc(-c2ccc(N3CCC[C@@H](C(=O)NC4CC[NH+](Cc5ccccc5)CC4)C3)nn2)c1 ZINC000035398265 569688842 /nfs/dbraw/zinc/68/88/42/569688842.db2.gz BHBABHUTDANHMX-RUZDIDTESA-N 1 0 469.633 4.449 50 0 JIAARO Cc1nc2cc(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)ccc2n(Cc2ccccc2)c1=O ZINC000035399586 569689893 /nfs/dbraw/zinc/68/98/93/569689893.db2.gz KWSIFWXBXFFQLV-UHFFFAOYSA-N 1 0 466.585 4.148 50 0 JIAARO CCOC(=O)c1sc2nc(C)nc(N3CCC[C@H](C[N@H+](C)Cc4cccnc4)C3)c2c1C ZINC000069367963 569692765 /nfs/dbraw/zinc/69/27/65/569692765.db2.gz VVZOPAAFJYYHQF-LJQANCHMSA-N 1 0 453.612 4.228 50 0 JIAARO O=C(CN1CCC[C@H]1[C@H]1CCC[N@@H+]1Cc1ccccc1)NCCc1ccc(OC(F)F)cc1 ZINC000071792464 569698426 /nfs/dbraw/zinc/69/84/26/569698426.db2.gz DZAOHXYYTJFWSW-RPWUZVMVSA-N 1 0 457.565 4.076 50 0 JIAARO O=C(CN1CCC[C@H]1[C@@H]1CCC[N@@H+]1Cc1ccccc1)NCCc1ccc(OC(F)F)cc1 ZINC000071792465 569698542 /nfs/dbraw/zinc/69/85/42/569698542.db2.gz DZAOHXYYTJFWSW-ZEQRLZLVSA-N 1 0 457.565 4.076 50 0 JIAARO CCNC(=O)N(CC[NH+]1CCCCC1)CC(=O)N(Cc1ccc(C)s1)Cc1ccc(F)cc1 ZINC000035808321 569712075 /nfs/dbraw/zinc/71/20/75/569712075.db2.gz GUKAHKZWOQAWHF-UHFFFAOYSA-N 1 0 474.646 4.242 50 0 JIAARO O[C@H](COCc1cccs1)C[NH+]1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000095963773 569731729 /nfs/dbraw/zinc/73/17/29/569731729.db2.gz PWAMOOQDZJYARH-QHCPKHFHSA-N 1 0 458.574 4.311 50 0 JIAARO CC[NH+]1CCN(c2cc(C(C)(C)C)nc(SCc3ccc(C(=O)NCc4ccco4)o3)n2)CC1 ZINC000036029924 569751237 /nfs/dbraw/zinc/75/12/37/569751237.db2.gz XHMWBNOVFHWYGK-UHFFFAOYSA-N 1 0 483.638 4.324 50 0 JIAARO CCC[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F)C[C@H](O)CN1CCOCC1 ZINC000036346075 569768811 /nfs/dbraw/zinc/76/88/11/569768811.db2.gz LWUBUQLVWBFRGO-HSZRJFAPSA-N 1 0 482.600 4.017 50 0 JIAARO Cc1nn(-c2ccccc2)c(Oc2cccc(F)c2)c1C[N@H+](CC(C)C)C[C@@H](O)CN1CCOCC1 ZINC000036346240 569769219 /nfs/dbraw/zinc/76/92/19/569769219.db2.gz OHJCPKMAQAQPAZ-VWLOTQADSA-N 1 0 496.627 4.263 50 0 JIAARO Cc1nn(-c2ccccc2)c(Oc2cccc(F)c2)c1C[N@H+](C[C@H](O)CN1CCOCC1)CC1CC1 ZINC000036346443 569769837 /nfs/dbraw/zinc/76/98/37/569769837.db2.gz ZITXBIJBNSHSFU-RUZDIDTESA-N 1 0 494.611 4.017 50 0 JIAARO COc1ccc(-c2csc(N(c3ccc(OC)cc3)[C@H](C)C(=O)NCC[NH+](C)C)n2)cc1 ZINC000037439266 569790567 /nfs/dbraw/zinc/79/05/67/569790567.db2.gz DDEOGCRLJZMIKX-QGZVFWFLSA-N 1 0 454.596 4.032 50 0 JIAARO COc1ccccc1CN(C(=O)c1ccc(C)cc1)c1ccc(CC(=O)NCC[NH+](C)C)cc1 ZINC000037555519 569795141 /nfs/dbraw/zinc/79/51/41/569795141.db2.gz HFSPITBVLXAHSG-UHFFFAOYSA-N 1 0 459.590 4.071 50 0 JIAARO C[NH+](C)CCNC(=O)Cc1ccc(N(Cc2ccc(F)cc2)C(=O)c2cccc(F)c2)cc1 ZINC000037555924 569795168 /nfs/dbraw/zinc/79/51/68/569795168.db2.gz UTRMDWMIHCCZLV-UHFFFAOYSA-N 1 0 451.517 4.032 50 0 JIAARO COc1ccccc1Cn1c(C(=O)NCC[NH+]2CCCC2)cc2scc(Br)c21 ZINC000037587831 569796663 /nfs/dbraw/zinc/79/66/63/569796663.db2.gz ISPCRBVDBMBAQQ-UHFFFAOYSA-N 1 0 462.413 4.348 50 0 JIAARO O=C(NCC[NH+]1CCCC1)c1cc2scc(Br)c2n1Cc1ccccc1F ZINC000037588127 569796747 /nfs/dbraw/zinc/79/67/47/569796747.db2.gz VEVQRIDEPRKILC-UHFFFAOYSA-N 1 0 450.377 4.478 50 0 JIAARO COc1ccccc1[C@@H]1CN(CC(=O)N(C)C[C@H]2CC[N@H+](CC(C)C)C2)Cc2ccccc2O1 ZINC000039354682 569809324 /nfs/dbraw/zinc/80/93/24/569809324.db2.gz KTMOLJJWWDOPEM-AMGIVPHBSA-N 1 0 465.638 4.067 50 0 JIAARO O=C(CN1CCC[N@@H+](Cc2ccc(C(F)(F)F)cc2)CC1)Nc1cc2c(cc1Cl)OCO2 ZINC000039778261 569812067 /nfs/dbraw/zinc/81/20/67/569812067.db2.gz CBKLERZMIRWGBW-UHFFFAOYSA-N 1 0 469.891 4.234 50 0 JIAARO C[C@H]1C[C@H](C)C[NH+](C2CCN(C(=O)c3ccc4c(c3)nc3n(c4=O)CCCCCC3)CC2)C1 ZINC000040135634 569817413 /nfs/dbraw/zinc/81/74/13/569817413.db2.gz KDXGGWVUSRDKKX-PMACEKPBSA-N 1 0 450.627 4.096 50 0 JIAARO C[C@H]1CCCCN1c1cc(C(F)(F)F)nc(SCc2ccc(C(=O)NCC[NH+](C)C)o2)n1 ZINC000040399991 569827269 /nfs/dbraw/zinc/82/72/69/569827269.db2.gz WRHNAKJEBBBBMJ-AWEZNQCLSA-N 1 0 471.549 4.051 50 0 JIAARO CCOc1ccc(CN(Cc2nc(C(=O)NCC[NH+](C)C)co2)[C@H](C)c2ccccc2)cc1 ZINC000040401025 569827531 /nfs/dbraw/zinc/82/75/31/569827531.db2.gz GAYCZQRULIVXJD-HXUWFJFHSA-N 1 0 450.583 4.128 50 0 JIAARO CCC1=C(C(=O)OC)[C@H](c2ccc(C)cc2C)N2C(CC(=O)N(C)C3CC[NH+](C)CC3)=CSC2=N1 ZINC000102936539 569829198 /nfs/dbraw/zinc/82/91/98/569829198.db2.gz DZTWNCRIGUCFIY-VWLOTQADSA-N 1 0 496.677 4.384 50 0 JIAARO Cc1cccc([C@H]2C(C(=O)OC(C)C)=C(C)N=C3SC=C(CC(=O)NC4CC[NH+](C)CC4)N32)c1 ZINC000102941194 569829634 /nfs/dbraw/zinc/82/96/34/569829634.db2.gz RUCSTHNUZCUKFB-DEOSSOPVSA-N 1 0 482.650 4.122 50 0 JIAARO C[C@H]1CCC[N@H+](CCCNC(=O)[C@@]2(O)c3ccccc3NC(=O)N2c2ccc(Cl)c(Cl)c2)C1 ZINC000103581856 569836465 /nfs/dbraw/zinc/83/64/65/569836465.db2.gz WZDQLFMAWDYZPE-FYSMJZIKSA-N 1 0 491.419 4.429 50 0 JIAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1C)C[C@H](O)COC(C)C ZINC000105002714 569849151 /nfs/dbraw/zinc/84/91/51/569849151.db2.gz JQUDEFAMVSQVAS-JTHBVZDNSA-N 1 0 474.667 4.059 50 0 JIAARO COc1ccc(C2=NO[C@@H](CN(Cc3ccccc3Cl)C[C@@H](O)COCC(C)C)C2)cc1 ZINC000169679661 569869856 /nfs/dbraw/zinc/86/98/56/569869856.db2.gz PNNNBHLZMCUODT-FYYLOGMGSA-N 1 0 461.002 4.377 50 0 JIAARO O=C1Nc2c(cccc2Cl)[C@]12[C@H]1C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]1[C@@H]1CCCN12 ZINC000227082334 570039864 /nfs/dbraw/zinc/03/98/64/570039864.db2.gz MJBFFHCYSNXBKC-XOTWJMMUSA-N 1 0 476.747 4.078 50 0 JIAARO O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@H](c2ccccc2)[C@@H]2CCCN2[C@]12C(=O)Nc1ccc(F)cc12 ZINC000229886444 570041745 /nfs/dbraw/zinc/04/17/45/570041745.db2.gz WBXVAXJMDKXTKO-VHOQWXFLSA-N 1 0 470.500 4.463 50 0 JIAARO O=C1[C@@H]2[C@@H]3CCCC[N@@H+]3[C@]3(c4ccccc4N(Cc4ccc(F)cc4)C3=O)[C@H]2C(=O)N1c1ccccc1 ZINC000230048083 570044156 /nfs/dbraw/zinc/04/41/56/570044156.db2.gz XBBKJXQYCRFCCP-JPPUBGEISA-N 1 0 495.554 4.242 50 0 JIAARO CC[NH+](CC)[C@@H](CNC(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1)c1ccsc1 ZINC000245224987 570054758 /nfs/dbraw/zinc/05/47/58/570054758.db2.gz JUYLTHWTUZNFHE-GCJKJVERSA-N 1 0 463.669 4.124 50 0 JIAARO CC1CCC(NC(=O)[C@@]2(C)Cn3c4ccoc4cc3C(=O)N2CCC[N@@H+]2CCCC[C@H]2C)CC1 ZINC000245239378 570057722 /nfs/dbraw/zinc/05/77/22/570057722.db2.gz IFKGYTUXZYXLRX-MTTGRASBSA-N 1 0 468.642 4.408 50 0 JIAARO C[C@@H]1[NH2+][C@@]2(c3ccccc3N(Cc3ccc(F)cc3)C2=O)[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]12 ZINC000245256536 570060388 /nfs/dbraw/zinc/06/03/88/570060388.db2.gz QRTCHJIMWRYDOL-GZFHLBNCSA-N 1 0 489.934 4.019 50 0 JIAARO CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)C[C@H]1CCCO1 ZINC000245279072 570061272 /nfs/dbraw/zinc/06/12/72/570061272.db2.gz BMUXZGFXTRAJCT-FGZHOGPDSA-N 1 0 483.584 4.397 50 0 JIAARO CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)noc1N1CCCC[C@@H]1C)C[C@H]1CCCO1 ZINC000245330380 570066851 /nfs/dbraw/zinc/06/68/51/570066851.db2.gz XXRCPFYLRVCLPP-MDNUFGMLSA-N 1 0 457.615 4.099 50 0 JIAARO Cc1cc2c(c(Cl)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]2[C@H]2CCCN21 ZINC000247923190 570071207 /nfs/dbraw/zinc/07/12/07/570071207.db2.gz OPHPNPHFPLFZHW-SCYDXJQRSA-N 1 0 489.881 4.098 50 0 JIAARO COc1cccc(N2CCN(C(=O)[C@H]3CCC[N@H+](Cc4nc5ccccc5n4C(C)C)C3)CC2)c1 ZINC000248139739 570075286 /nfs/dbraw/zinc/07/52/86/570075286.db2.gz BLENMZQNJMHXLZ-QFIPXVFZSA-N 1 0 475.637 4.187 50 0 JIAARO C[C@@H]1C[C@@H](C)C[NH+](C(C)(C)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)C1 ZINC000248243150 570076625 /nfs/dbraw/zinc/07/66/25/570076625.db2.gz PGOQKRSGGUXBSO-PWHSHALESA-N 1 0 480.678 4.443 50 0 JIAARO COc1ccc(C[N@H+](CCCO)C[C@@H]2C(=O)O[C@@H]3C[C@]4(C)CCC[C@H](C)C4=C[C@H]32)cc1OC ZINC000248329314 570077739 /nfs/dbraw/zinc/07/77/39/570077739.db2.gz DFILFLBFZIMCIO-GUEUHJRUSA-N 1 0 457.611 4.202 50 0 JIAARO CCn1c(C[N@@H+]2CCC[C@@H](C(=O)N3CCN(c4cccc(C)c4C)CC3)C2)nc2ccccc21 ZINC000249693030 570078758 /nfs/dbraw/zinc/07/87/58/570078758.db2.gz NILXDZFSBOIHMR-HSZRJFAPSA-N 1 0 459.638 4.234 50 0 JIAARO Cc1ccc2c(c1)[C@H]1C[N@H+](C)CC[C@@H]1N2C(=O)c1ccc(Cn2cc(Br)cn2)o1 ZINC000004174492 194382567 /nfs/dbraw/zinc/38/25/67/194382567.db2.gz CPVKIAHAOPJYAZ-QUCCMNQESA-N 1 0 455.356 4.043 50 0 JIAARO CC[NH+]1CCN(c2ccc(C(=O)OC)cc2NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)CC1 ZINC000009908012 195018771 /nfs/dbraw/zinc/01/87/71/195018771.db2.gz XGAGQPVJJXVWGB-OAHLLOKOSA-N 1 0 480.392 4.328 50 0 JIAARO CCOC(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)COc2cc(C)c(Cl)c(C)c2)c1 ZINC000009908026 195019037 /nfs/dbraw/zinc/01/90/37/195019037.db2.gz PHFTVOGPHIWOCX-UHFFFAOYSA-N 1 0 474.001 4.293 50 0 JIAARO COc1cc(C(=O)Nc2ccc3c(c2)nc(C[NH+]2CCCCCC2)n3C)cc(OC)c1OC ZINC000009942267 195029900 /nfs/dbraw/zinc/02/99/00/195029900.db2.gz UMIHZYSMXOISNH-UHFFFAOYSA-N 1 0 452.555 4.227 50 0 JIAARO O=C1CCCN1c1ccc(CN2C(=O)C[C@H]([NH+]3CCC(CCc4ccc(Cl)cc4)CC3)C2=O)cc1 ZINC000009934078 195026352 /nfs/dbraw/zinc/02/63/52/195026352.db2.gz SBQQLQBUPWDWBV-VWLOTQADSA-N 1 0 494.035 4.439 50 0 JIAARO CC[NH+](CC)CCCNC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1ccc(SC)cc1 ZINC000009936580 195027980 /nfs/dbraw/zinc/02/79/80/195027980.db2.gz NENCZCIXBDPDPF-LOSJGSFVSA-N 1 0 499.677 4.184 50 0 JIAARO COc1ccccc1[C@@H](CNC(=O)c1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1)[NH+]1CCCC1 ZINC000012604972 195050158 /nfs/dbraw/zinc/05/01/58/195050158.db2.gz FWZAGTZIPZPTCU-RUZDIDTESA-N 1 0 493.629 4.371 50 0 JIAARO COCC[N@@H+](Cc1ccccc1)C[C@H](O)COC(c1ccc(OC)cc1)c1ccc(OC)cc1 ZINC000012642290 195071858 /nfs/dbraw/zinc/07/18/58/195071858.db2.gz RFIRGGAMRUWBHS-VWLOTQADSA-N 1 0 465.590 4.319 50 0 JIAARO CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)NC[C@@H](c2cccc(F)c2)[NH+](C)C)c1 ZINC000012754361 195107894 /nfs/dbraw/zinc/10/78/94/195107894.db2.gz XFKCNPQEXITQRD-QHCPKHFHSA-N 1 0 490.000 4.337 50 0 JIAARO COc1ccc([C@H](CNC(=O)CCNC(=O)c2ccc(C(C)(C)C)cc2)[NH+]2CCCC2)cc1 ZINC000012792888 195133551 /nfs/dbraw/zinc/13/35/51/195133551.db2.gz ACEJTVLQIVVNQF-DEOSSOPVSA-N 1 0 451.611 4.066 50 0 JIAARO CCC(CC)[C@H](CNC(=O)C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)[NH+]1CCOCC1 ZINC000012853598 195155949 /nfs/dbraw/zinc/15/59/49/195155949.db2.gz NBBORPYESKRLMQ-RPBOFIJWSA-N 1 0 486.056 4.454 50 0 JIAARO O=C(CSc1nc2ccccc2c(=O)n1CCC[NH+]1CCCCC1)NCCC1=CCCCC1 ZINC000020644122 195194461 /nfs/dbraw/zinc/19/44/61/195194461.db2.gz ZTMSWIWTNBFUBC-UHFFFAOYSA-N 1 0 468.667 4.371 50 0 JIAARO Cc1ccc(C[N@H+]2CCN(C(=S)NCC(=O)N[C@@H]3CCCC[C@@H]3C)CC23CCCCC3)cc1 ZINC000020688048 195205537 /nfs/dbraw/zinc/20/55/37/195205537.db2.gz FQUWDKZMTAUNSB-LADGPHEKSA-N 1 0 470.727 4.385 50 0 JIAARO Cc1ccc(-c2ccc(=O)n(CCC(=O)NCCC[NH+]3CCC(Cc4ccccc4)CC3)n2)cc1 ZINC000020724584 195207056 /nfs/dbraw/zinc/20/70/56/195207056.db2.gz WKLICTGWQBBVNX-UHFFFAOYSA-N 1 0 472.633 4.070 50 0 JIAARO COc1cc(NC(=O)C2=C(C)OCCS2)c(Cl)cc1C(=O)NCCC[N@@H+]1CCC[C@H](C)C1 ZINC000020920045 195247388 /nfs/dbraw/zinc/24/73/88/195247388.db2.gz MEDYIKFTLAWFPN-HNNXBMFYSA-N 1 0 482.046 4.134 50 0 JIAARO Cc1cc(C)c2c(n1)SCCN2C(=O)Nc1ccc(C(=O)NCCC[NH+]2CCCC2)cc1 ZINC000020939504 195254544 /nfs/dbraw/zinc/25/45/44/195254544.db2.gz QSKVRQUUODCMEZ-UHFFFAOYSA-N 1 0 453.612 4.058 50 0 JIAARO O=C(CN1c2cc(Cl)ccc2Oc2ncccc2C1=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000020927767 195249660 /nfs/dbraw/zinc/24/96/60/195249660.db2.gz CMVLXBUGFJYCQL-UHFFFAOYSA-N 1 0 476.964 4.268 50 0 JIAARO Cc1nc2cccnc2n1-c1cccc(C(=O)NCCC[NH+]2CCN(c3cc(C)ccc3C)CC2)c1 ZINC000020934452 195252199 /nfs/dbraw/zinc/25/21/99/195252199.db2.gz YRCMFRXWLHBVQD-UHFFFAOYSA-N 1 0 482.632 4.288 50 0 JIAARO O=C(NCCC[NH+]1CCCCC1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1 ZINC000021162184 195287700 /nfs/dbraw/zinc/28/77/00/195287700.db2.gz YDOGVQYLYYGQNR-UHFFFAOYSA-N 1 0 477.628 4.432 50 0 JIAARO CCC[NH+]1CCN(C[C@@H](O)COc2ccc3c(c2)c(C(C)=O)c(C)n3-c2ccc(C)cc2)CC1 ZINC000021167962 195289151 /nfs/dbraw/zinc/28/91/51/195289151.db2.gz ZJDVPALGPRVPKQ-XMMPIXPASA-N 1 0 463.622 4.217 50 0 JIAARO Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)NC1CC[NH+](Cc2ccccn2)CC1 ZINC000058008750 195361827 /nfs/dbraw/zinc/36/18/27/195361827.db2.gz CDXQLSOVENJEGP-UHFFFAOYSA-N 1 0 456.999 4.473 50 0 JIAARO O=C(NC[C@H]1CCC[N@H+](Cc2ccccc2)C1)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 ZINC000058161578 195369072 /nfs/dbraw/zinc/36/90/72/195369072.db2.gz AJDJEASCEUBGGS-FYYLOGMGSA-N 1 0 454.014 4.221 50 0 JIAARO CC(C)(C)C(=O)NC1CCN(c2ccccc2C(=O)N2CC[NH+](C3CCCCCC3)CC2)CC1 ZINC000037288638 518571885 /nfs/dbraw/zinc/57/18/85/518571885.db2.gz IYUWILMJEORELO-UHFFFAOYSA-N 1 0 468.686 4.298 50 0 JIAARO CC(C)CCN1C(=O)N(CCCc2ccncc2)C(=O)C12CC[NH+](C1Cc3ccccc3C1)CC2 ZINC000014748967 519652606 /nfs/dbraw/zinc/65/26/06/519652606.db2.gz YLWQEVLWCBQPDQ-UHFFFAOYSA-N 1 0 474.649 4.327 50 0 JIAARO CC(C)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)cc1)C[C@@H](C)O ZINC000036308901 519710004 /nfs/dbraw/zinc/71/00/04/519710004.db2.gz GULHOFFKYJGVCM-UTKZUKDTSA-N 1 0 451.032 4.245 50 0 JIAARO CC(C)CN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CC[NH+](Cc1cccn1-c1cccnc1)CC2 ZINC000014747824 519719450 /nfs/dbraw/zinc/71/94/50/519719450.db2.gz HVPIPTQKUGKZAB-UHFFFAOYSA-N 1 0 497.643 4.295 50 0 JIAARO CC(C)c1c(C(=O)N[C@@H]2CC[N@H+](Cc3ccccc3)C2)cnn1-c1nccc(-c2ccco2)n1 ZINC000014975755 519830683 /nfs/dbraw/zinc/83/06/83/519830683.db2.gz BEZFYRWDAYLAAG-HXUWFJFHSA-N 1 0 456.550 4.050 50 0 JIAARO CCC[NH+]1CCN(C(=O)[C@@H](C)C2CCN(C(=O)c3sc(-c4ccc(F)cc4)nc3C)CC2)CC1 ZINC000065006985 519855838 /nfs/dbraw/zinc/85/58/38/519855838.db2.gz WJSNXRZXVYNKRK-SFHVURJKSA-N 1 0 486.657 4.300 50 0 JIAARO CCCC(=O)OC[C@H](O)C[N@@H+](Cc1cccc(OC)c1)C[C@@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000036146344 519881259 /nfs/dbraw/zinc/88/12/59/519881259.db2.gz AUAJDPWEJLRFCX-GGAORHGYSA-N 1 0 474.985 4.048 50 0 JIAARO CC1CCC(NC(=O)[C@@]2(C)Cn3c4ccccc4nc3C(=O)N2CCC[N@H+]2C[C@H](C)C[C@H](C)C2)CC1 ZINC000033249205 520949279 /nfs/dbraw/zinc/94/92/79/520949279.db2.gz CUGWCVNIWMPABB-FLTMJYHISA-N 1 0 493.696 4.314 50 0 JIAARO CCOc1ccc2nc(N3CCC(C(=O)N4CCC([NH+]5CCCCC5)CC4)CC3)sc2c1 ZINC000020383463 521301038 /nfs/dbraw/zinc/30/10/38/521301038.db2.gz LFWXCAYKIANDAR-UHFFFAOYSA-N 1 0 456.656 4.388 50 0 JIAARO CCCCn1cnc2sc3c(c2c1=O)CC[C@H]([NH2+]CC1(c2ccccc2)CCOCC1)C3 ZINC000014887875 521394940 /nfs/dbraw/zinc/39/49/40/521394940.db2.gz MFTFUAVRSJAMIM-FQEVSTJZSA-N 1 0 451.636 4.453 50 0 JIAARO CCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CC[NH+](Cc1c[nH]nc1-c1ccc(F)cc1)CC2 ZINC000014749359 521525388 /nfs/dbraw/zinc/52/53/88/521525388.db2.gz DUMLNHYGWUSQKF-UHFFFAOYSA-N 1 0 487.579 4.002 50 0 JIAARO C[NH+](C)CCNC(=O)c1coc(CN(Cc2cccc(F)c2)Cc2cccc(C(F)(F)F)c2)n1 ZINC000036065467 521787407 /nfs/dbraw/zinc/78/74/07/521787407.db2.gz OZYQEDUTGILKNG-UHFFFAOYSA-N 1 0 478.490 4.326 50 0 JIAARO COC(=O)CC[C@H]1C[N@@H+](C2CCCCCC2)CC[C@H]1N1CCc2cc(OC)c(OC)cc2C1 ZINC000014996173 523121870 /nfs/dbraw/zinc/12/18/70/523121870.db2.gz FAVJCOVOABVKCH-XUZZJYLKSA-N 1 0 458.643 4.428 50 0 JIAARO COc1ccc(-c2cnc3nc(N4CC[NH+](C(c5ccccc5)c5ccccc5)CC4)nn3c2N)cc1 ZINC000020218492 523150418 /nfs/dbraw/zinc/15/04/18/523150418.db2.gz IDOJUOXQJOPDFP-UHFFFAOYSA-N 1 0 491.599 4.294 50 0 JIAARO CC[C@]1(C2CC[NH+](Cc3ccccc3Cl)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000014878636 523606098 /nfs/dbraw/zinc/60/60/98/523606098.db2.gz KQRYBYJCOCSMEP-RUZDIDTESA-N 1 0 469.969 4.182 50 0 JIAARO CN1C(=O)N(CCCc2ccncc2)C(=O)C12CC[NH+](Cc1nc(-c3ccccc3)cs1)CC2 ZINC000014754102 523715819 /nfs/dbraw/zinc/71/58/19/523715819.db2.gz OZQLRASFXRPKKZ-UHFFFAOYSA-N 1 0 475.618 4.067 50 0 JIAARO CN1C(=O)N(Cc2cccnc2)C(=O)C12CC[NH+](Cc1ccc(-c3ccc(Cl)cc3)o1)CC2 ZINC000014746909 523718016 /nfs/dbraw/zinc/71/80/16/523718016.db2.gz HEXPWGQLVBZDNK-UHFFFAOYSA-N 1 0 464.953 4.424 50 0 JIAARO COCCN1C(=O)N(Cc2cccc3ccccc32)C(=O)C12CC[NH+](Cc1ccccc1)CC2 ZINC000014740546 523801761 /nfs/dbraw/zinc/80/17/61/523801761.db2.gz IPMSCKBNXCUCSW-UHFFFAOYSA-N 1 0 457.574 4.285 50 0 JIAARO CCc1cc2c(ncnc2N2CCC[C@@H](C(=O)NC3CC[NH+](Cc4ccccc4)CC3)C2)s1 ZINC000033078363 523849127 /nfs/dbraw/zinc/84/91/27/523849127.db2.gz JYQURYSMGLYDEP-HXUWFJFHSA-N 1 0 463.651 4.251 50 0 JIAARO CCc1ccc(-c2cc3n(n2)C[C@](C)(C(=O)NC2CCCCC2)N(CC[NH+](CC)CC)C3=O)cc1 ZINC000021852967 523855390 /nfs/dbraw/zinc/85/53/90/523855390.db2.gz LGNWGCWLMAAIJL-MUUNZHRXSA-N 1 0 479.669 4.118 50 0 JIAARO COc1ccc(CCN2C(=O)N(C)C(=O)C23CC[NH+](Cc2cnc(-c4ccccc4)s2)CC3)cc1 ZINC000014732486 523944999 /nfs/dbraw/zinc/94/49/99/523944999.db2.gz WLDUYIQMBQWWQU-UHFFFAOYSA-N 1 0 490.629 4.290 50 0 JIAARO COc1ccc(C[NH+]2CCC3(CC2)C(=O)N(Cc2ccccn2)C(=O)N3Cc2ccccc2)cc1 ZINC000014748737 524025612 /nfs/dbraw/zinc/02/56/12/524025612.db2.gz NHACRKXDNKCNBM-UHFFFAOYSA-N 1 0 470.573 4.089 50 0 JIAARO COc1ccc(C[NH+]2CCC3(CC2)C(=O)N(Cc2ccccn2)C(=O)N3CCc2ccccc2)cc1 ZINC000014754471 524025672 /nfs/dbraw/zinc/02/56/72/524025672.db2.gz RZSKHPQXDBLODA-UHFFFAOYSA-N 1 0 484.600 4.132 50 0 JIAARO COc1ccc(C[NH+]2CCC3(CC2)C(=O)N(CCCc2ccncc2)C(=O)N3CCC(C)C)cc1 ZINC000014745286 524025710 /nfs/dbraw/zinc/02/57/10/524025710.db2.gz MLNONIYIQRJUON-UHFFFAOYSA-N 1 0 478.637 4.368 50 0 JIAARO C[NH+](C)C/C=C/C(=O)Nc1cc2c(cc1O[C@H]1CCOC1)ncnc2Nc1ccc(F)c(Cl)c1 ZINC000003976838 524034812 /nfs/dbraw/zinc/03/48/12/524034812.db2.gz ULXXDDBFHOBEHA-CWDCEQMOSA-N 1 0 485.947 4.390 50 0 fda JIAARO COc1ccccc1-c1ccnc(-n2ncc(C(=O)N3CCCC[C@H]3CC[NH+](C)C)c2C2CC2)n1 ZINC000014956602 524274592 /nfs/dbraw/zinc/27/45/92/524274592.db2.gz PDSQLZWOFKUEGB-FQEVSTJZSA-N 1 0 474.609 4.162 50 0 JIAARO COc1ccccc1-c1ccnc(-n2ncc(C(=O)N3CCCC[C@@H]3CC[NH+](C)C)c2C2CC2)n1 ZINC000014956597 524274799 /nfs/dbraw/zinc/27/47/99/524274799.db2.gz PDSQLZWOFKUEGB-HXUWFJFHSA-N 1 0 474.609 4.162 50 0 JIAARO COc1ccccc1-n1c2c(cc(C(=O)NC3CC(C)(C)[NH2+]C(C)(C)C3)c1=O)C(=O)CC(C)(C)C2 ZINC000012402465 524302168 /nfs/dbraw/zinc/30/21/68/524302168.db2.gz QSVRLQOQKXAHMG-UHFFFAOYSA-N 1 0 479.621 4.040 50 0 JIAARO Cc1cccc(OCc2nnc(C(=O)Nc3cccc(C(=O)NCC[N@H+]4CCCC[C@@H]4C)c3)s2)c1 ZINC000033027428 524766798 /nfs/dbraw/zinc/76/67/98/524766798.db2.gz DANGUBXJWZFIMY-IBGZPJMESA-N 1 0 493.633 4.282 50 0 JIAARO Cc1ccccc1-c1ccc(C[N@H+]2CCc3nnc([C@H](NC(=O)[C@@H]4CCOC4)C(C)C)n3CC2)cc1 ZINC000020453604 525004559 /nfs/dbraw/zinc/00/45/59/525004559.db2.gz QZEATKBEPYJQJQ-SHQCIBLASA-N 1 0 487.648 4.162 50 0 JIAARO Cc1ccccc1-c1cccc(C[N@H+]2CCc3nnc(CCNC(=O)Cc4ccc(F)cc4)n3CC2)c1 ZINC000020452870 525007044 /nfs/dbraw/zinc/00/70/44/525007044.db2.gz HCBYVDOEQODWRY-UHFFFAOYSA-N 1 0 497.618 4.352 50 0 JIAARO Cc1cc(N2CCC(C(=O)NCC[N@H+]3CCCC[C@@H]3C)CC2)n2nc(-c3ccc(F)cc3)cc2n1 ZINC000033275054 525051588 /nfs/dbraw/zinc/05/15/88/525051588.db2.gz AWZUINHQRXYKSB-FQEVSTJZSA-N 1 0 478.616 4.051 50 0 JIAARO COc1ccc(S(=O)(=O)NC[C@H](C)Oc2cccc(C[N@H+](C)Cc3ccsc3)c2)cc1OC ZINC000012198443 525061744 /nfs/dbraw/zinc/06/17/44/525061744.db2.gz RRTOFKGUZFGHMG-SFHVURJKSA-N 1 0 490.647 4.143 50 0 JIAARO C[C@@H]1C[C@@H](C)C[NH+](CCCN2C(=O)c3ccc(-c4ccco4)n3C[C@@]2(C)C(=O)NC2CCCC2)C1 ZINC000021864165 525208948 /nfs/dbraw/zinc/20/89/48/525208948.db2.gz PUWZSSORGQMMMB-CJYOKPGZSA-N 1 0 480.653 4.389 50 0 JIAARO Cc1ccc(OC[C@H]2c3ccsc3CCN2C(=O)C[N@H+](C[C@H](O)COC(C)C)CC2CC2)cc1 ZINC000036309552 525440996 /nfs/dbraw/zinc/44/09/96/525440996.db2.gz GABOQKQKKIPFTH-DHLKQENFSA-N 1 0 486.678 4.059 50 0 JIAARO Cc1ccc(OCc2nnc(C(=O)Nc3ccc(C(=O)NCC[N@H+]4CCCC[C@H]4C)cc3)s2)cc1 ZINC000033032238 525450248 /nfs/dbraw/zinc/45/02/48/525450248.db2.gz RAQYMFCJHTUHBO-LJQANCHMSA-N 1 0 493.633 4.282 50 0 JIAARO C[C@@H]1Cc2cc(C(=O)N(CCC[NH+](C)C)Cc3ccc(Cl)c(Cl)c3)ccc2N1S(C)(=O)=O ZINC000048342276 525518754 /nfs/dbraw/zinc/51/87/54/525518754.db2.gz LHUBGXWHHNBXTP-MRXNPFEDSA-N 1 0 498.476 4.298 50 0 JIAARO Cc1cc2c(cc3n2C[C@](C)(C(=O)NC2CCCCC2)N(CC[N@@H+](C)C2CCCCC2)C3=O)o1 ZINC000021810870 525618245 /nfs/dbraw/zinc/61/82/45/525618245.db2.gz OWKZHZULFNHINB-HHHXNRCGSA-N 1 0 468.642 4.471 50 0 JIAARO Cc1cnc(C[NH2+][C@H]2CCc3c(sc4ncn(Cc5cccc(C(F)(F)F)c5)c(=O)c34)C2)cn1 ZINC000014981013 526049088 /nfs/dbraw/zinc/04/90/88/526049088.db2.gz CSSJDASOSPAFPZ-KRWDZBQOSA-N 1 0 485.535 4.271 50 0 JIAARO O=C(c1cnn(-c2nccc(-c3ccccc3F)n2)c1C1CC1)N1CC[NH+](C2CCCC2)CC1 ZINC000014982961 526888440 /nfs/dbraw/zinc/88/84/40/526888440.db2.gz HXSTYZJNUKKJQG-UHFFFAOYSA-N 1 0 460.557 4.046 50 0 JIAARO O=C(c1cnn2c1nc(-c1ccc(Br)cc1)cc2C(F)(F)F)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000004124197 526891481 /nfs/dbraw/zinc/89/14/81/526891481.db2.gz KYJVEVYPMJPTRN-OAHLLOKOSA-N 1 0 494.315 4.098 50 0 JIAARO O=C1N(Cc2ccccn2)C(=O)C2(CC[NH+]([C@@H]3CCc4ccccc4C3)CC2)N1Cc1ccccc1 ZINC000014532632 527038619 /nfs/dbraw/zinc/03/86/19/527038619.db2.gz RSFMJWNKUMUUKT-HHHXNRCGSA-N 1 0 480.612 4.438 50 0 JIAARO O=C1N(Cc2cccnc2)C(=O)C2(CC[NH+](Cc3ccsc3)CC2)N1CCc1ccccc1 ZINC000014740977 527039610 /nfs/dbraw/zinc/03/96/10/527039610.db2.gz WVSJJSSTGPWSGN-UHFFFAOYSA-N 1 0 460.603 4.185 50 0 JIAARO O=C1N(Cc2cccnc2)C(=O)C2(CC[NH+](C/C=C/c3ccco3)CC2)N1CCc1ccccc1 ZINC000014733520 527039749 /nfs/dbraw/zinc/03/97/49/527039749.db2.gz DWCCHOSYYUUCCV-BJMVGYQFSA-N 1 0 470.573 4.230 50 0 JIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)C1CCN(c2cc(Oc3ccccc3)ncn2)CC1 ZINC000033311969 527531675 /nfs/dbraw/zinc/53/16/75/527531675.db2.gz TUFQEMGHWHYPHW-UHFFFAOYSA-N 1 0 471.605 4.266 50 0 JIAARO Cn1nc(C(=O)N2CCc3ccccc3C2)c2c1CC[C@@H]([NH2+]Cc1nc(-c3ccccc3)cs1)C2 ZINC000014741693 527543043 /nfs/dbraw/zinc/54/30/43/527543043.db2.gz FGQREMHISJEJNH-JOCHJYFZSA-N 1 0 483.641 4.389 50 0 JIAARO Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000022781036 527544501 /nfs/dbraw/zinc/54/45/01/527544501.db2.gz JKINIJCSEFFTEE-UHFFFAOYSA-N 1 0 453.590 4.399 50 0 JIAARO Cc1nn(C)c(C)c1CNC(=O)COc1ccc(-c2nc3ccccc3s2)cc1C[NH+](C)C ZINC000012217213 527632641 /nfs/dbraw/zinc/63/26/41/527632641.db2.gz JYXXZLMHIZXIFH-UHFFFAOYSA-N 1 0 463.607 4.070 50 0 JIAARO O=C(NCCC[NH+]1CCCCC1)c1ccc(CN2c3cc(-c4ccccc4)nn3CCC2=O)cc1 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/nfs/dbraw/zinc/97/14/29/555971429.db2.gz VGOLJLOWHJFDHV-MUUNZHRXSA-N 1 0 491.680 4.232 50 0 JIAARO COc1ccccc1[C@H](CNC(=O)c1cccc(S(=O)(=O)Nc2ccc(C)cc2)c1)[NH+]1CCCC1 ZINC000012526198 555994392 /nfs/dbraw/zinc/99/43/92/555994392.db2.gz JQOQVCKGINEELE-VWLOTQADSA-N 1 0 493.629 4.371 50 0 JIAARO CSc1nc2nc(C)c(CCC(=O)NC[C@@H](c3cccs3)[NH+]3CCC(C)CC3)c(C)n2n1 ZINC000023055313 556003596 /nfs/dbraw/zinc/00/35/96/556003596.db2.gz GIJVZAZEYXEKOK-IBGZPJMESA-N 1 0 472.684 4.047 50 0 JIAARO CC(=O)Nc1ccc(Cc2nc3cc(C(=O)NCCC[N@@H+](C)C4CCCCC4)ccc3[nH]2)cc1 ZINC000015863828 556038127 /nfs/dbraw/zinc/03/81/27/556038127.db2.gz DXVKTUUUEAVJIG-UHFFFAOYSA-N 1 0 461.610 4.497 50 0 JIAARO O=C(CC1CCN(C(=O)c2ccc3nc(-c4ccccc4)oc3c2)CC1)NCC[NH+]1CCCCC1 ZINC000015869783 556049290 /nfs/dbraw/zinc/04/92/90/556049290.db2.gz LMRWRLWZNHPWEW-UHFFFAOYSA-N 1 0 474.605 4.339 50 0 JIAARO CC(C)NC(=O)[C@@H]1C[C@@H]([NH2+]C2CCN(Cc3ccccc3)CC2)CN1Cc1cccc(Cl)c1 ZINC000023373887 556050236 /nfs/dbraw/zinc/05/02/36/556050236.db2.gz WTJOVLWRARBATF-FTJBHMTQSA-N 1 0 469.073 4.062 50 0 JIAARO C[NH+](C)CCCNC(=O)c1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc2ccccc21 ZINC000023439084 556059444 /nfs/dbraw/zinc/05/94/44/556059444.db2.gz GHLHJXRBPZKBSF-UHFFFAOYSA-N 1 0 485.554 4.262 50 0 JIAARO COc1ccc(/C=C2\Sc3ccc(C(=O)NCCC[NH+]4CCCC4)cc3N(C)C2=O)cc1OC ZINC000015936816 556074942 /nfs/dbraw/zinc/07/49/42/556074942.db2.gz UOBCBHWURUVRCT-JLPGSUDCSA-N 1 0 481.618 4.029 50 0 JIAARO COc1ccc([C@H](CNC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)[NH+]2CCCC2)cc1 ZINC000023487406 556075706 /nfs/dbraw/zinc/07/57/06/556075706.db2.gz AOFWWZUQCGQBHC-QFIPXVFZSA-N 1 0 476.543 4.279 50 0 JIAARO CC[C@@H](C(=O)N1CCC([NH+]2CCCCC2)CC1)n1nc(C)c2sc3ccccc3c2c1=O ZINC000015942028 556077406 /nfs/dbraw/zinc/07/74/06/556077406.db2.gz CPLBCGXHQAYWTQ-FQEVSTJZSA-N 1 0 452.624 4.348 50 0 JIAARO CCN1c2cc(C(=O)NCCC[NH+](CC(C)C)CC(C)C)ccc2S(=O)(=O)c2ccccc2C1=O ZINC000015944135 556080116 /nfs/dbraw/zinc/08/01/16/556080116.db2.gz NGHGBBXVLHAEQB-UHFFFAOYSA-N 1 0 499.677 4.233 50 0 JIAARO Clc1ccc(-c2csc3ncnc(NCCC[NH+]4CCN(c5ncccn5)CC4)c23)cc1 ZINC000012736670 556105874 /nfs/dbraw/zinc/10/58/74/556105874.db2.gz ZRQCGKPFDVOZFA-UHFFFAOYSA-N 1 0 466.014 4.426 50 0 JIAARO COc1ccc(-c2noc(CCC(=O)NC[C@@H](c3ccccc3Cl)[NH+]3CCCC3)n2)cc1OC ZINC000012738036 556106434 /nfs/dbraw/zinc/10/64/34/556106434.db2.gz CDUKLDPRUAUIIA-FQEVSTJZSA-N 1 0 484.984 4.293 50 0 JIAARO Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NC[C@H](c3ccccc3)[NH+]3CCCC3)cc2)cc1 ZINC000012738619 556106881 /nfs/dbraw/zinc/10/68/81/556106881.db2.gz BDVJDFXPKYKQDT-RUZDIDTESA-N 1 0 463.603 4.363 50 0 JIAARO O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CC[N@H+](Cc2ccccc2)C1)c1ccc(F)cc1 ZINC000012909836 556128870 /nfs/dbraw/zinc/12/88/70/556128870.db2.gz CVJCJTHGGKVPLF-RPLLCQBOSA-N 1 0 484.575 4.039 50 0 JIAARO CC[NH+](CC)Cc1ccc(CNC(=O)c2sc3nc4n(c(=O)c3c2C)CCCCC4)cc1 ZINC000012987359 556181787 /nfs/dbraw/zinc/18/17/87/556181787.db2.gz YNHAPYOTDWYZSL-UHFFFAOYSA-N 1 0 452.624 4.265 50 0 JIAARO CC[NH+](CC)CCOc1ccccc1NC(=O)c1cccc(S(=O)(=O)N2C[C@H](C)C[C@H](C)C2)c1 ZINC000012991431 556184406 /nfs/dbraw/zinc/18/44/06/556184406.db2.gz USMBRCLLUOMEOR-OYRHEFFESA-N 1 0 487.666 4.326 50 0 JIAARO Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)NC[C@@H](c1ccccc1)[NH+](C)C ZINC000012998820 556191636 /nfs/dbraw/zinc/19/16/36/556191636.db2.gz WWEGBJQTJLSXTM-FQEVSTJZSA-N 1 0 458.484 4.110 50 0 JIAARO Cc1nn(C)c2nc(-c3ccco3)cc(C(=O)Nc3cc(Cl)ccc3N3CC[NH+](C)CC3)c12 ZINC000025170579 556201913 /nfs/dbraw/zinc/20/19/13/556201913.db2.gz CPGLQQSVCIFYRS-UHFFFAOYSA-N 1 0 464.957 4.194 50 0 JIAARO CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)C[NH2+][C@H](C)c2cccc(C(F)(F)F)c2)c1 ZINC000013031450 556228009 /nfs/dbraw/zinc/22/80/09/556228009.db2.gz RRMJIUAQZGKXMU-MRXNPFEDSA-N 1 0 471.545 4.334 50 0 JIAARO CC[C@@H](CO)[NH2+]C[C@@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 ZINC000026571034 556257220 /nfs/dbraw/zinc/25/72/20/556257220.db2.gz FFTZWADKOFRGAM-LSDHHAIUSA-N 1 0 470.205 4.041 50 0 JIAARO COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NCC2([NH+]3CCCCC3)CCCCC2)cc1 ZINC000013063087 556259045 /nfs/dbraw/zinc/25/90/45/556259045.db2.gz FTDIXWIXOONOFV-UHFFFAOYSA-N 1 0 499.677 4.439 50 0 JIAARO CCN(CC)S(=O)(=O)c1cccc(NC(=O)C[NH2+][C@H](C)c2cccc(C(F)(F)F)c2)c1 ZINC000013068923 556265323 /nfs/dbraw/zinc/26/53/23/556265323.db2.gz MNDRIYOEALENQP-OAHLLOKOSA-N 1 0 457.518 4.025 50 0 JIAARO C[NH+](C)[C@@H](CNC(=O)c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1)c1cccc(F)c1 ZINC000018016922 556276744 /nfs/dbraw/zinc/27/67/44/556276744.db2.gz YAWGAAQTEJLRJI-QDEBQFNMSA-N 1 0 467.566 4.271 50 0 JIAARO C[NH+](C)[C@H](CNC(=O)c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1)c1cccc(F)c1 ZINC000018016923 556276895 /nfs/dbraw/zinc/27/68/95/556276895.db2.gz YAWGAAQTEJLRJI-RFAWQRTRSA-N 1 0 467.566 4.271 50 0 JIAARO COCCn1c(=O)c2c(-c3ccc(F)cc3)csc2nc1SC[C@H]1C[N@H+](CC(C)C)CCO1 ZINC000019358571 556345001 /nfs/dbraw/zinc/34/50/01/556345001.db2.gz YLRFJLXWGXUISZ-LJQANCHMSA-N 1 0 491.654 4.359 50 0 JIAARO CC[NH+](CC)CCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@H]1c1ccc(O)c(OC)c1 ZINC000032623553 556453378 /nfs/dbraw/zinc/45/33/78/556453378.db2.gz PKALMQPMJUFVEI-JOCHJYFZSA-N 1 0 470.953 4.438 50 0 JIAARO CC[NH+](CC)CCCNC(=O)C1CCN(c2ncnc3scc(-c4ccccc4)c32)CC1 ZINC000032927019 556544422 /nfs/dbraw/zinc/54/44/22/556544422.db2.gz HARXZBOSLDSAFC-UHFFFAOYSA-N 1 0 451.640 4.423 50 0 JIAARO CC[NH+](CC)CC(=O)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1cccc(OC)c1OC ZINC000032936364 556551323 /nfs/dbraw/zinc/55/13/23/556551323.db2.gz ZZJXIEKSLHDQFK-HXUWFJFHSA-N 1 0 474.399 4.486 50 0 JIAARO C[NH+](C)[C@H](CNC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1)c1ccccc1 ZINC000032945210 556559936 /nfs/dbraw/zinc/55/99/36/556559936.db2.gz NHKXQIMMWAABMJ-JOCHJYFZSA-N 1 0 497.020 4.202 50 0 JIAARO Cn1nccc1C(=O)NC[C@H]1CCC2(CC[NH+](Cc3ccc(-c4ccc(Cl)cc4)o3)CC2)O1 ZINC000011996293 562958328 /nfs/dbraw/zinc/95/83/28/562958328.db2.gz DFBKWDWDJGWFCK-HXUWFJFHSA-N 1 0 468.985 4.277 50 0 JIAARO COC(=O)c1sc2nc(C[N@H+](C)[C@@H]3CCOC3)ccc2c1NC(=O)c1ccc(C)cc1C ZINC000055309233 569591463 /nfs/dbraw/zinc/59/14/63/569591463.db2.gz FVQJLMKQKURXIL-QGZVFWFLSA-N 1 0 453.564 4.173 50 0 JIAARO CO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CC[NH+](Cc1nc(C(C)C)cs1)CC2 ZINC000055327952 569591548 /nfs/dbraw/zinc/59/15/48/569591548.db2.gz TYTJJZPOHNXGRO-PKTZIBPZSA-N 1 0 459.681 4.349 50 0 JIAARO COC(=O)c1ccc(N2CC[NH+](Cc3ccccc3)CC2)c(NC(=O)c2ccccc2OC)c1 ZINC000057222709 569594741 /nfs/dbraw/zinc/59/47/41/569594741.db2.gz JUUJHTGZOWXQJV-UHFFFAOYSA-N 1 0 459.546 4.056 50 0 JIAARO COC(=O)c1ccc(N2CC[NH+](Cc3ccccc3)CC2)c(NC(=O)COc2ccc(C)cc2C)c1 ZINC000057222853 569594800 /nfs/dbraw/zinc/59/48/00/569594800.db2.gz PWNIUEVNAZODOG-UHFFFAOYSA-N 1 0 487.600 4.430 50 0 JIAARO Cn1c(CC[NH+]2CCN(c3ccc(F)cc3)CC2)nc2cc(NC(=O)c3ccccc3)ccc21 ZINC000057264435 569595177 /nfs/dbraw/zinc/59/51/77/569595177.db2.gz PERHQCCZIYMCFV-UHFFFAOYSA-N 1 0 457.553 4.329 50 0 JIAARO O=C(CN1CCC[C@@H](C[NH+]2CCN(c3ccccn3)CC2)C1)Nc1ccccc1-c1ccccc1 ZINC000058146822 569602188 /nfs/dbraw/zinc/60/21/88/569602188.db2.gz HGZBJGZKJAOEAD-DEOSSOPVSA-N 1 0 469.633 4.221 50 0 JIAARO Cc1ccccc1NC(=O)c1nnc(CCCC(=O)NC2CC[NH+](Cc3ccccc3)CC2)s1 ZINC000032995365 569610272 /nfs/dbraw/zinc/61/02/72/569610272.db2.gz GPUWJFGDHYVQRC-UHFFFAOYSA-N 1 0 477.634 4.202 50 0 JIAARO Cc1ccc(C[NH+]2CCC(CNC(=O)CCn3c4cc(C)c(C)cc4nc(C)c3=O)CC2)cc1 ZINC000033005689 569614453 /nfs/dbraw/zinc/61/44/53/569614453.db2.gz ZLSRJXFNBJNLAM-UHFFFAOYSA-N 1 0 460.622 4.049 50 0 JIAARO Cc1ccsc1C[NH+]1CCN(c2cccc3c2C(=O)N([C@@H](C)c2nccs2)C3=O)CC1 ZINC000064093253 569616195 /nfs/dbraw/zinc/61/61/95/569616195.db2.gz WOZLYVXVNNLTBQ-INIZCTEOSA-N 1 0 452.605 4.192 50 0 JIAARO COc1ccc(NC(=O)[C@@H]2C[C@@H](CC(C)C)[NH2+][C@]23C(=O)Nc2ccc(Br)cc23)cc1 ZINC000064198107 569616323 /nfs/dbraw/zinc/61/63/23/569616323.db2.gz CYFYLSKKHIEEQC-ICPLQIHGSA-N 1 0 472.383 4.268 50 0 JIAARO Cc1sc(-c2nc(-c3cccc(F)c3)no2)cc1S(=O)(=O)NCCC[N@H+]1CCC[C@H](C)C1 ZINC000064450533 569617250 /nfs/dbraw/zinc/61/72/50/569617250.db2.gz MLUMOOKOXVBLFL-HNNXBMFYSA-N 1 0 478.615 4.313 50 0 JIAARO C[N@H+](CCCNC(=O)c1cccc(Cn2c(=O)c3cccn3c3cccnc32)c1)C1CCCCC1 ZINC000033018561 569618355 /nfs/dbraw/zinc/61/83/55/569618355.db2.gz PKHIBMATSVDZLF-UHFFFAOYSA-N 1 0 471.605 4.082 50 0 JIAARO COc1ccc(OC)c(CNC(=O)C2CC[NH+](Cc3cn(C)c4ccc(Cl)cc34)CC2)c1 ZINC000064669791 569623848 /nfs/dbraw/zinc/62/38/48/569623848.db2.gz HDCMXNYIUBRMLC-UHFFFAOYSA-N 1 0 455.986 4.377 50 0 JIAARO O=C(C[NH2+][C@H]1CCCc2ccccc21)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl ZINC000033761235 569633914 /nfs/dbraw/zinc/63/39/14/569633914.db2.gz BEJUCPJBWRZGGN-NRFANRHFSA-N 1 0 462.015 4.120 50 0 JIAARO CC(C)c1ccc(C[NH+]2CCN(c3ccc(NS(=O)(=O)c4ccc(F)cc4)cn3)CC2)cc1 ZINC000034682156 569643838 /nfs/dbraw/zinc/64/38/38/569643838.db2.gz MYWZFVNXTDUPPU-UHFFFAOYSA-N 1 0 468.598 4.467 50 0 JIAARO Cc1ccc(C(=O)Nc2cnc(N3CC[NH2+]CC3)c(C(=O)N3CCC(Cc4ccccc4)CC3)c2)cc1 ZINC000065025334 569650683 /nfs/dbraw/zinc/65/06/83/569650683.db2.gz CRJGGQKXTAIZOO-UHFFFAOYSA-N 1 0 497.643 4.147 50 0 JIAARO Cc1nn(-c2ccccc2)c2nc(N(C)CC(=O)NC3CC[NH+](Cc4ccccc4)CC3)sc12 ZINC000065294068 569670204 /nfs/dbraw/zinc/67/02/04/569670204.db2.gz IOLFCLARHSQMAS-UHFFFAOYSA-N 1 0 474.634 4.007 50 0 JIAARO CC1CCC2(CC1)OC[C@@H](C(=O)NC1CC[NH+](Cc3ccccc3)CC1)N2C(=O)c1ccccc1F ZINC000034920934 569672262 /nfs/dbraw/zinc/67/22/62/569672262.db2.gz AKIUZTWTBMZQGX-OQNFHVEWSA-N 1 0 493.623 4.354 50 0 JIAARO COc1cccc(Nc2nc(-c3ccc(Cl)cc3)ncc2C(=O)NCC[NH+]2CCCC2)c1 ZINC000034921886 569672605 /nfs/dbraw/zinc/67/26/05/569672605.db2.gz TWMYLDWIQWDWFM-UHFFFAOYSA-N 1 0 451.958 4.375 50 0 JIAARO COc1cccc(NC(=O)CSC2=NC3(CC[NH+](C)CC3)N=C2c2ccc(Cl)cc2)c1 ZINC000035372946 569683487 /nfs/dbraw/zinc/68/34/87/569683487.db2.gz WZFWZDSLKNCXNH-UHFFFAOYSA-N 1 0 456.999 4.344 50 0 JIAARO Cc1ccc(-c2ccc(N3CCC(C(=O)NCCC[N@@H+](C)Cc4ccccc4)CC3)nn2)cc1 ZINC000035398507 569689049 /nfs/dbraw/zinc/68/90/49/569689049.db2.gz MXAZNUBOIXGOHV-UHFFFAOYSA-N 1 0 457.622 4.307 50 0 JIAARO O=C(CC1CCN(C(=O)NC2CCCCC2)CC1)NCC1CC[NH+](Cc2ccccc2F)CC1 ZINC000035399200 569689678 /nfs/dbraw/zinc/68/96/78/569689678.db2.gz UAYBOVRDSKLKOO-UHFFFAOYSA-N 1 0 472.649 4.298 50 0 JIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)C1CCN(c2cc(-c3ccccc3)ncn2)CC1 ZINC000035401114 569690767 /nfs/dbraw/zinc/69/07/67/569690767.db2.gz CHWUGRCDFITHRI-UHFFFAOYSA-N 1 0 455.606 4.141 50 0 JIAARO Cc1c2cccc(C)c2oc1-c1noc(C(=O)NCCCN2CCC([NH+]3CCCCC3)CC2)n1 ZINC000035454919 569697519 /nfs/dbraw/zinc/69/75/19/569697519.db2.gz CYINLPSEPVXGBJ-UHFFFAOYSA-N 1 0 465.598 4.170 50 0 JIAARO Cc1sc(-c2nc(-c3ccccc3)no2)cc1S(=O)(=O)N1CCC([NH+]2CCCCC2)CC1 ZINC000035454600 569697556 /nfs/dbraw/zinc/69/75/56/569697556.db2.gz DYSDJYHDVWZLSO-UHFFFAOYSA-N 1 0 472.636 4.413 50 0 JIAARO C[C@@H](CCNC(=O)[C@@H](C)C1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1)[NH+]1CCCC1 ZINC000035562093 569704710 /nfs/dbraw/zinc/70/47/10/569704710.db2.gz HUVRJVGMVMWMIL-ROUUACIJSA-N 1 0 459.034 4.300 50 0 JIAARO CCc1ccc([C@@H](Cn2cnc3c4c(sc3c2=O)SCC(=O)N4)[NH+]2CCCCC2)cc1 ZINC000035671550 569706217 /nfs/dbraw/zinc/70/62/17/569706217.db2.gz PTSDHGYUKRNMKZ-QGZVFWFLSA-N 1 0 454.621 4.292 50 0 JIAARO CC[NH+](CC)CC(=O)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccc(OC)cc1OC ZINC000079112550 569706971 /nfs/dbraw/zinc/70/69/71/569706971.db2.gz LHAGLOVFEWBLOU-NRFANRHFSA-N 1 0 474.399 4.486 50 0 JIAARO CC[NH+](CC)CCC[C@@H](C)NC(=O)c1cccc(CN2C(=O)COc3ccc(C(C)=O)cc32)c1 ZINC000035829231 569712901 /nfs/dbraw/zinc/71/29/01/569712901.db2.gz RIENUXMOBSMJQU-LJQANCHMSA-N 1 0 465.594 4.055 50 0 JIAARO COc1ccc(CCNC(=O)[C@H]2Cc3ccccc3N3CC[N@H+](Cc4ccc(F)cc4)C[C@H]23)cc1 ZINC000035870694 569718235 /nfs/dbraw/zinc/71/82/35/569718235.db2.gz UIZAPOUNWAUTMS-XTEPFMGCSA-N 1 0 473.592 4.056 50 0 JIAARO CC[N@H+](Cc1nn(-c2ccc(C)cc2)c2c1CN(Cc1ccc(F)cc1)CC2)C(C)(C)CO ZINC000035887365 569720813 /nfs/dbraw/zinc/72/08/13/569720813.db2.gz ASYRHHRNIIGLDS-UHFFFAOYSA-N 1 0 450.602 4.471 50 0 JIAARO Cc1ccc(C[NH+]2CCN(c3ccc(NC(=O)c4ccco4)cc3C(=O)N3CCCC3)CC2)cc1 ZINC000036001671 569746061 /nfs/dbraw/zinc/74/60/61/569746061.db2.gz LYCZSYGDLSWVJW-UHFFFAOYSA-N 1 0 472.589 4.399 50 0 JIAARO C[C@H]1CCCC[N@@H+]1CCCNC(=O)[C@@H](C1CCCC1)N1CCN(C(=O)c2ccc(Cl)cc2)CC1 ZINC000036256935 569758854 /nfs/dbraw/zinc/75/88/54/569758854.db2.gz CIVHMCANLIANCG-SQJMNOBHSA-N 1 0 489.104 4.037 50 0 JIAARO Cc1nc(-c2ccccc2)nc(N2CC[NH+](C[C@H](O)COCC(C)C)CC2)c1Cc1ccccc1F ZINC000036340390 569763839 /nfs/dbraw/zinc/76/38/39/569763839.db2.gz ZYVMRMIJMGAZOI-VWLOTQADSA-N 1 0 492.639 4.337 50 0 JIAARO CCc1ccc(C(=O)NC2CCN(c3ccccc3C(=O)N3CC[NH+](C4CCCC4)CC3)CC2)cc1 ZINC000037277349 569782273 /nfs/dbraw/zinc/78/22/73/569782273.db2.gz DDSIAHYQNAMLOC-UHFFFAOYSA-N 1 0 488.676 4.348 50 0 JIAARO COc1ccccc1-c1nc(NCC[NH+]2CCCCC2)nc2nn(-c3ccc(F)cc3)c(N)c21 ZINC000037358694 569783786 /nfs/dbraw/zinc/78/37/86/569783786.db2.gz AYNVVAHWMQMTEU-UHFFFAOYSA-N 1 0 461.545 4.110 50 0 JIAARO O=C(NC1CCN(c2ccccc2C(=O)N2CC[NH+](C3CCCC3)CC2)CC1)c1ccc(F)cc1F ZINC000037526308 569793693 /nfs/dbraw/zinc/79/36/93/569793693.db2.gz SWTVWPPINGHEPM-UHFFFAOYSA-N 1 0 496.602 4.064 50 0 JIAARO Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000101344550 569793759 /nfs/dbraw/zinc/79/37/59/569793759.db2.gz LFTONDLZUNVIIA-SYSFZUQMSA-N 1 0 470.356 4.041 50 0 JIAARO CCc1ccc([C@H](CNC(=O)c2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2)[NH+](C)C)cc1 ZINC000039975681 569812681 /nfs/dbraw/zinc/81/26/81/569812681.db2.gz MLNAQZOQWBRSKH-VWLOTQADSA-N 1 0 481.618 4.091 50 0 JIAARO CC[NH+](CC)CCn1cc(Nc2nc(CN3CCOCC3)nc3scc(-c4ccccc4)c32)cn1 ZINC000040155574 569820793 /nfs/dbraw/zinc/82/07/93/569820793.db2.gz KXBRCVGLIYWSES-UHFFFAOYSA-N 1 0 491.665 4.472 50 0 JIAARO C[C@@H]([NH2+][C@H](C)c1ccc(Br)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 ZINC000040161546 569822720 /nfs/dbraw/zinc/82/27/20/569822720.db2.gz CDWMYOUYECQSKD-IAGOWNOFSA-N 1 0 494.455 4.302 50 0 JIAARO CCOC(=O)C1=C(C[NH+]2CCC(C)CC2)N(CC)C(=O)N[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000040391276 569825323 /nfs/dbraw/zinc/82/53/23/569825323.db2.gz LMAGQIQWDRZDPZ-HXUWFJFHSA-N 1 0 453.505 4.341 50 0 JIAARO CCC1=C(C(=O)OC)[C@H](c2cccc(C)c2)N2C(CC(=O)NCC[NH+]3CCCCC3)=CSC2=N1 ZINC000102940556 569829491 /nfs/dbraw/zinc/82/94/91/569829491.db2.gz GTOQSSXWAOJIKQ-DEOSSOPVSA-N 1 0 482.650 4.125 50 0 JIAARO CC(C)[C@H](CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ncn(C)c1Cl)[NH+](C)C ZINC000048313076 569845666 /nfs/dbraw/zinc/84/56/66/569845666.db2.gz OFNOYRVJLOMZBO-INIZCTEOSA-N 1 0 467.850 4.157 50 0 JIAARO CCCC(=O)OC[C@H](O)C[N@@H+](Cc1cccc(OC)c1)C[C@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000104984444 569848543 /nfs/dbraw/zinc/84/85/43/569848543.db2.gz AUAJDPWEJLRFCX-FYYLOGMGSA-N 1 0 474.985 4.048 50 0 JIAARO O=C(C[NH2+][C@H](CN1CCOCC1)c1ccccc1)N(Cc1ccco1)C12CC3CC(CC(C3)C1)C2 ZINC000049574105 569848685 /nfs/dbraw/zinc/84/86/85/569848685.db2.gz OBOFTYACVMVFJL-ZTICUNQTSA-N 1 0 477.649 4.240 50 0 JIAARO Cc1ccccc1[C@H]1c2ccsc2CC[N@H+]1[C@H](C)C(=O)N1CCCN(C(=O)C(C)C)CC1 ZINC000105061803 569852683 /nfs/dbraw/zinc/85/26/83/569852683.db2.gz UDZJUEYWVZNLJR-YKSBVNFPSA-N 1 0 453.652 4.109 50 0 JIAARO CC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1OC)C[C@@H](O)Cc1ccccc1 ZINC000169679230 569869535 /nfs/dbraw/zinc/86/95/35/569869535.db2.gz XSDFBYVWSWWGRS-LADGPHEKSA-N 1 0 494.657 4.187 50 0 JIAARO O=C(NCCc1ccccn1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](C3CCCC3)C[C@@H]12 ZINC000169679283 569869626 /nfs/dbraw/zinc/86/96/26/569869626.db2.gz ZCKXFIHMXDKWNO-UPVQGACJSA-N 1 0 472.555 4.065 50 0 JIAARO CCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000169679350 569869629 /nfs/dbraw/zinc/86/96/29/569869629.db2.gz XOVIIFHZYVUAEM-FPOVZHCZSA-N 1 0 451.920 4.358 50 0 JIAARO CCCC[N@H+](CC)CCCNC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N2CCc3ccccc3[C@@H]12 ZINC000169774698 569872463 /nfs/dbraw/zinc/87/24/63/569872463.db2.gz SBQFQZWQNFOQSX-SVBPBHIXSA-N 1 0 493.648 4.169 50 0 JIAARO C[C@@H](C1CCN(C(=O)CC[N@H+]2Cc3ccccc3O[C@@H](c3ccccc3F)C2)CC1)[NH+]1CCOCC1 ZINC000215898703 569877768 /nfs/dbraw/zinc/87/77/68/569877768.db2.gz GXOHYBFAOQOUPM-RBISFHTESA-N 1 0 495.639 4.111 50 0 JIAARO C[C@@H]1C[C@@H](C)C[NH+](CC(=O)NCCN2C(=O)S/C(=C/c3ccc(C(C)(C)C)cc3)C2=O)C1 ZINC000229862738 570041599 /nfs/dbraw/zinc/04/15/99/570041599.db2.gz YXJPCDWYTDRVLD-QIBHQFNGSA-N 1 0 457.640 4.115 50 0 JIAARO COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(F)cc3)C[C@H]1[C@@H](C(=O)NCCc1ccccc1)C2 ZINC000230129007 570045295 /nfs/dbraw/zinc/04/52/95/570045295.db2.gz SKNLHKRSODLHIS-XCZPVHLTSA-N 1 0 473.592 4.056 50 0 JIAARO COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(F)cc3)C[C@H]1[C@H](C(=O)NCc1ccccc1F)C2 ZINC000230129909 570045435 /nfs/dbraw/zinc/04/54/35/570045435.db2.gz QLIWHDWHGHXULO-SQHAQQRYSA-N 1 0 477.555 4.153 50 0 JIAARO CCC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1OC)CC1CC1 ZINC000245281303 570062332 /nfs/dbraw/zinc/06/23/32/570062332.db2.gz XDSBKHXICBHPKC-IFMALSPDSA-N 1 0 472.651 4.135 50 0 JIAARO COCC(=O)N(CC(C)C)C[C@@H]1C[N@H+](Cc2ccc(F)c(F)c2)C[C@H]1c1cccc(OC)c1 ZINC000245328351 570065665 /nfs/dbraw/zinc/06/56/65/570065665.db2.gz NWQJAMHPFZQESU-GMAHTHKFSA-N 1 0 460.565 4.320 50 0 JIAARO C[C@@H]1[NH2+][C@@]2(c3ccccc3N(C/C=C\c3ccccc3)C2=O)[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]12 ZINC000247929960 570071395 /nfs/dbraw/zinc/07/13/95/570071395.db2.gz CASZFFVHSFVPFL-GLXYTFAJSA-N 1 0 497.982 4.393 50 0 JIAARO CCN(C)C(=O)[C@@H]1CCC[N@H+](Cc2nc3ccccc3n2-c2cccc(Br)c2)C1 ZINC000247978880 570072003 /nfs/dbraw/zinc/07/20/03/570072003.db2.gz JBUPGLULESZTOH-QGZVFWFLSA-N 1 0 455.400 4.478 50 0 JIAARO CCOC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1)C[C@H]1CCCO1 ZINC000247999501 570072469 /nfs/dbraw/zinc/07/24/69/570072469.db2.gz FCFRNKZVMGFGJH-ILBGXUMGSA-N 1 0 465.594 4.351 50 0 JIAARO COc1cccc(C[N@H+](C[C@@H](O)COc2ccccc2C)C[C@H]2CC(c3ccccc3)=NO2)c1 ZINC000248014144 570072841 /nfs/dbraw/zinc/07/28/41/570072841.db2.gz KBPMFSWVNOWDOG-AOYPEHQESA-N 1 0 460.574 4.439 50 0 JIAARO CCn1c(C[N@@H+]2CCC[C@@H](C(=O)N3CCN(c4ccc(F)c(Cl)c4)CC3)C2)nc2ccccc21 ZINC000249691515 570078518 /nfs/dbraw/zinc/07/85/18/570078518.db2.gz LKSMQAULEYXWOW-LJQANCHMSA-N 1 0 484.019 4.410 50 0 JIAARO Cc1ccc2c(c1)[C@@H]1C[N@@H+](C)CC[C@H]1N2C(=O)c1cccc(S(=O)(=O)N2C[C@H](C)C[C@H](C)C2)c1 ZINC000253387394 570095368 /nfs/dbraw/zinc/09/53/68/570095368.db2.gz LYXSFLCWFCQCPE-PEJASQCSSA-N 1 0 481.662 4.110 50 0 JIAARO CC(=O)O[C@@H]1CC[C@@]2(C)[C@H]3C[C@@H]4[C@@H](CC[C@@H]5[C@@H]4C[N@H+]4C[C@@H](C)CC[C@H]4[C@@]5(C)O)[C@H]3CC(=O)[C@H]2C1 ZINC000253388623 570095505 /nfs/dbraw/zinc/09/55/05/570095505.db2.gz LCJGVSFMDQXVDC-NOFMRZONSA-N 1 0 471.682 4.457 50 0 JIAARO COc1cccc(-c2ccnc(-n3ncc(C(=O)N4CC[NH+](C5CCCCC5)CC4)c3C3CC3)n2)c1 ZINC000299765946 570175193 /nfs/dbraw/zinc/17/51/93/570175193.db2.gz YACQCHISCMIWPZ-UHFFFAOYSA-N 1 0 486.620 4.306 50 0 JIAARO CC(=O)N1CCCN(c2nc(C[N@@H+](Cc3ccccc3)CC3CC3)nc3c(C)cccc32)CC1 ZINC000299778630 570176393 /nfs/dbraw/zinc/17/63/93/570176393.db2.gz KFHKKSHKJIHVNJ-UHFFFAOYSA-N 1 0 457.622 4.409 50 0 JIAARO CCn1c(-c2ccccc2F)nc2cc(C(=O)N3CCN(c4cc[nH+]cc4)CC3)cc(NC(C)=O)c21 ZINC000299787543 570176847 /nfs/dbraw/zinc/17/68/47/570176847.db2.gz NCVBCQDLQDGEGX-UHFFFAOYSA-N 1 0 486.551 4.178 50 0 JIAARO O=C(Nc1cnn(-c2ccc(C(=O)NC[C@H](c3ccc(F)cc3)[NH+]3CCCC3)cc2)c1)c1ccoc1 ZINC000299789317 570176881 /nfs/dbraw/zinc/17/68/81/570176881.db2.gz ZZMPIVMRXZZMTG-RUZDIDTESA-N 1 0 487.535 4.424 50 0 JIAARO O=C(OCc1ccccc1)C1[C@H](c2c[nH]c3ccccc32)[C@@H](C(=O)OCc2ccccc2)O[N+]1=O ZINC000001234743 194077761 /nfs/dbraw/zinc/07/77/61/194077761.db2.gz SHWDCEJAWMZCSA-ZCYQVOJMSA-N 1 0 470.481 4.003 50 0 aggregator JIAARO Cc1nnc(Sc2cc(C(=O)NCC[N@@H+](C)CCc3ccccc3)c3ccccc3n2)s1 ZINC000003037068 194214322 /nfs/dbraw/zinc/21/43/22/194214322.db2.gz YWHGJDXDEUTGDW-UHFFFAOYSA-N 1 0 463.632 4.450 50 0 JIAARO CC[NH+](CC)CCCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1cccc(OC)c1OC ZINC000004302401 194387953 /nfs/dbraw/zinc/38/79/53/194387953.db2.gz DKQYRDBSRIWANN-QFIPXVFZSA-N 1 0 450.535 4.087 50 0 JIAARO CC[NH+]1CCN(c2ccc(C(=O)OC)cc2NC(=O)COc2cc(C)ccc2C(C)C)CC1 ZINC000009907986 195018833 /nfs/dbraw/zinc/01/88/33/195018833.db2.gz PVYLWWMCFAINSN-UHFFFAOYSA-N 1 0 453.583 4.064 50 0 JIAARO COc1ccc(Cc2noc(CN(C)CC3CC[NH+](Cc4ccccc4)CC3)n2)cc1OC ZINC000012707293 195093170 /nfs/dbraw/zinc/09/31/70/195093170.db2.gz YFRDINVOUNKJNA-UHFFFAOYSA-N 1 0 450.583 4.022 50 0 JIAARO CCN(CC)S(=O)(=O)c1cc(C(=O)NC[C@@H](c2cccc(OC)c2)[NH+](CC)CC)ccc1Cl ZINC000012768480 195116015 /nfs/dbraw/zinc/11/60/15/195116015.db2.gz PFOXPDWAXRSSBA-QFIPXVFZSA-N 1 0 496.073 4.192 50 0 JIAARO COc1cccc([C@H](CNC(=O)c2cc(C)nc3c2cnn3Cc2cccs2)[NH+]2CCCC2)c1 ZINC000012773432 195119259 /nfs/dbraw/zinc/11/92/59/195119259.db2.gz QEAFKRYNLVTQQH-DEOSSOPVSA-N 1 0 475.618 4.425 50 0 JIAARO Cc1ccc(S(=O)(=O)n2cc(CCC[N@@H+]3CCn4cccc4[C@@H]3C)c(C(F)(F)F)n2)cc1 ZINC000012775360 195120430 /nfs/dbraw/zinc/12/04/30/195120430.db2.gz FKYLURSBFCXXSB-KRWDZBQOSA-N 1 0 466.529 4.258 50 0 JIAARO CC(C)[NH+]1CCC(NC(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)c2)CC1 ZINC000012776075 195120855 /nfs/dbraw/zinc/12/08/55/195120855.db2.gz BRZLQOAUGQVTPO-UHFFFAOYSA-N 1 0 470.422 4.397 50 0 JIAARO COc1ccc([C@H](CNC(=O)c2ccc3c(c2)nc2n(c3=O)CCCCC2)[NH+]2CCCCC2)cc1 ZINC000012783685 195126251 /nfs/dbraw/zinc/12/62/51/195126251.db2.gz PRZYJLRVPSUTAB-VWLOTQADSA-N 1 0 474.605 4.089 50 0 JIAARO C[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)ccc2Cl)C1 ZINC000012800185 195138894 /nfs/dbraw/zinc/13/88/94/195138894.db2.gz MNSJOCBQEFCLFC-IBGZPJMESA-N 1 0 490.069 4.155 50 0 JIAARO COc1ccccc1[C@@H](CNC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cccs1)[NH+]1CCCC1 ZINC000012801470 195139246 /nfs/dbraw/zinc/13/92/46/195139246.db2.gz KBWKFPRRCOSCMK-DHIUTWEWSA-N 1 0 477.630 4.051 50 0 JIAARO Cc1cccc(-c2nnc(SCC(=O)N[C@H]3CC[N@H+](Cc4ccccc4)C3)n2Cc2ccco2)c1 ZINC000012807471 195142478 /nfs/dbraw/zinc/14/24/78/195142478.db2.gz TVELDTOHSAMACG-QHCPKHFHSA-N 1 0 487.629 4.378 50 0 JIAARO Brc1ccc(-c2csc3ncnc(NC[C@H]([C@H]4CCOC4)[NH+]4CCOCC4)c23)cc1 ZINC000012858198 195158512 /nfs/dbraw/zinc/15/85/12/195158512.db2.gz QWGBPGOTLDUCCK-QFBILLFUSA-N 1 0 489.439 4.270 50 0 JIAARO O=C(NC[C@@H]1CCC[N@@H+]2CCCC[C@H]12)C1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1 ZINC000020763490 195219722 /nfs/dbraw/zinc/21/97/22/195219722.db2.gz ZMTUTKPHJNFEOD-GHTZIAJQSA-N 1 0 452.426 4.226 50 0 biogenic JIAARO COc1ccc2cc3n(c2c1)C[C@](C)(C(=O)NCCC[NH+]1C[C@H](C)C[C@@H](C)C1)N(CCC(C)C)C3=O ZINC000020918476 195247211 /nfs/dbraw/zinc/24/72/11/195247211.db2.gz WWCXLMRPOQKOEJ-IEOSBIPESA-N 1 0 496.696 4.395 50 0 JIAARO COc1ccc(-n2ncc(C(=O)Nc3cc(Cl)c(OC)cc3OC)c2C2CC[NH2+]CC2)cc1 ZINC000020941054 195255549 /nfs/dbraw/zinc/25/55/49/195255549.db2.gz RZZFFQHAEAKNRQ-UHFFFAOYSA-N 1 0 470.957 4.271 50 0 JIAARO Cc1ccc(C)c(C[NH+]2CCC(CNS(=O)(=O)c3ccc4c(c3)NC(=O)[C@@H](C)CS4)CC2)c1 ZINC000020978220 195258412 /nfs/dbraw/zinc/25/84/12/195258412.db2.gz RUKAMQKZSNQZSE-IBGZPJMESA-N 1 0 487.691 4.174 50 0 JIAARO C[NH+]1CCN(Cc2cc(-c3ccc(F)cc3)ccc2OCC(=O)NCc2cnc3ccccc3c2)CC1 ZINC000020992607 195262474 /nfs/dbraw/zinc/26/24/74/195262474.db2.gz MTEREFWPCKXETI-UHFFFAOYSA-N 1 0 498.602 4.484 50 0 JIAARO O=S(=O)(NC1CC[NH+](Cc2ccccc2)CC1)c1ccc(-c2cc(C(F)(F)F)on2)s1 ZINC000021535150 195310768 /nfs/dbraw/zinc/31/07/68/195310768.db2.gz QAFJBLYSTWRJFT-UHFFFAOYSA-N 1 0 471.526 4.365 50 0 JIAARO CCC[NH+]1CCN(CCCNC(=O)Cc2ccc(NC(=O)N3CCCCc4ccccc43)cc2)CC1 ZINC000021916298 195332351 /nfs/dbraw/zinc/33/23/51/195332351.db2.gz LFIZCNXCNMMLBG-UHFFFAOYSA-N 1 0 491.680 4.138 50 0 JIAARO O=C(NCCC[NH+]1CCN(c2ccc(F)cc2)CC1)c1cc(-c2cccnc2)nc2ccccc21 ZINC000021934605 195335857 /nfs/dbraw/zinc/33/58/57/195335857.db2.gz XBDZVFPUTJYEOT-UHFFFAOYSA-N 1 0 469.564 4.378 50 0 JIAARO O=C(CCn1cnc2sc3c(c2c1=O)CCCC3)NCc1cccc(C[NH+]2CCCCCC2)c1 ZINC000058105013 195364907 /nfs/dbraw/zinc/36/49/07/195364907.db2.gz LSNGXPYIASTPRR-UHFFFAOYSA-N 1 0 478.662 4.419 50 0 JIAARO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)[C@@H]1CC(=O)N(c2ccccc2F)C1 ZINC000058159578 195368451 /nfs/dbraw/zinc/36/84/51/195368451.db2.gz QXNLVHVMWRKTKH-JOCHJYFZSA-N 1 0 472.564 4.140 50 0 JIAARO C[C@H](NC(=O)c1ccc(NC(=O)c2ccccc2)cc1)c1cc(F)ccc1N1CC[NH+](C)CC1 ZINC000058161400 195369204 /nfs/dbraw/zinc/36/92/04/195369204.db2.gz XYVNLFDKQGLXAZ-IBGZPJMESA-N 1 0 460.553 4.321 50 0 JIAARO CC(=O)Nc1ccc(OC[C@@H](O)C[NH+]2CCC(C(=O)c3ccc(CC(C)C)cc3)CC2)cc1 ZINC000058934382 195386603 /nfs/dbraw/zinc/38/66/03/195386603.db2.gz HSNLWBZRQRGNFZ-VWLOTQADSA-N 1 0 452.595 4.178 50 0 JIAARO CC[NH+](CC)CCn1ccc2cc(NC(=O)CCc3nc4sc(C)c(C)c4c(=O)[nH]3)ccc21 ZINC000060270912 195415052 /nfs/dbraw/zinc/41/50/52/195415052.db2.gz ISQUZHWVBPPHMF-UHFFFAOYSA-N 1 0 465.623 4.469 50 0 JIAARO Cn1cc(C(=O)N2CC[NH+](Cc3cccc4ccccc43)CC2)c(-c2ccc3c(c2)OCCCO3)n1 ZINC000062637772 195429167 /nfs/dbraw/zinc/42/91/67/195429167.db2.gz YOMVAHFLVPMIFI-UHFFFAOYSA-N 1 0 482.584 4.360 50 0 JIAARO CC(=O)Nc1ccc(C[NH+]2CCC3(C[C@@H]3C(=O)N(C)CCOc3ccc(C)cc3)CC2)s1 ZINC000014997936 519715645 /nfs/dbraw/zinc/71/56/45/519715645.db2.gz UVLYYBFVXVFRGI-JOCHJYFZSA-N 1 0 455.624 4.154 50 0 JIAARO CC(C)CN1C(=O)N(CCCc2cccnc2)C(=O)C12CC[NH+]([C@@H]1CCc3ccccc3C1)CC2 ZINC000014731568 519719514 /nfs/dbraw/zinc/71/95/14/519719514.db2.gz RJQQJIRSNMMPMK-AREMUKBSSA-N 1 0 474.649 4.327 50 0 JIAARO CC(C)C[N@H+]1C[C@H](C(=O)Nc2ccc3c(c2)CCC3)C[C@H](C(=O)NCc2cccc(F)c2)C1 ZINC000014746061 519732402 /nfs/dbraw/zinc/73/24/02/519732402.db2.gz FMUBUDAOLXNLJL-XZOQPEGZSA-N 1 0 451.586 4.163 50 0 JIAARO CCOC[C@H](O)C[N@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1Cl ZINC000036304984 520152483 /nfs/dbraw/zinc/15/24/83/520152483.db2.gz HXGRBVIXUPCVIU-HXUWFJFHSA-N 1 0 474.001 4.379 50 0 JIAARO CC1(C)CC(=O)c2cn(-c3ccccc3)c(=O)c(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)c2C1 ZINC000065000725 520278445 /nfs/dbraw/zinc/27/84/45/520278445.db2.gz LNBKLUBLXJEKOW-UHFFFAOYSA-N 1 0 483.612 4.387 50 0 JIAARO CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C)C[C@@H](O)COCC(C)C ZINC000036309382 520318870 /nfs/dbraw/zinc/31/88/70/520318870.db2.gz MNLCDKAECTVZEK-VWNXMTODSA-N 1 0 488.694 4.225 50 0 JIAARO CCCC[N@H+](CC)CCN1C(=O)c2cc3occc3n2C[C@]1(C)C(=O)NC1CCC(C)CC1 ZINC000033331930 520475451 /nfs/dbraw/zinc/47/54/51/520475451.db2.gz AKISFTBPHGVHDM-XYVRPBRGSA-N 1 0 456.631 4.266 50 0 JIAARO CCOC(=O)CCN(C[C@@H]1CCC[N@@H+]1CC)C(=O)/C=C/c1ccc(OCc2csc(C)n2)cc1 ZINC000048343346 520673733 /nfs/dbraw/zinc/67/37/33/520673733.db2.gz BXSIMFAFTDQNNK-YYVWFHOOSA-N 1 0 485.650 4.310 50 0 JIAARO CC[NH+](CC)CCNC(=O)[C@@H](C)C1CCN(C(=O)c2ccc3oc(-c4ccccc4)nc3c2)CC1 ZINC000065005649 520679409 /nfs/dbraw/zinc/67/94/09/520679409.db2.gz SNLOXDWKLLEGOQ-FQEVSTJZSA-N 1 0 476.621 4.441 50 0 JIAARO CC[NH+](CC)CCNC(=O)c1ccc(NC(=O)c2nnc(COc3ccc(Cl)cc3)s2)cc1 ZINC000033027909 520682855 /nfs/dbraw/zinc/68/28/55/520682855.db2.gz CEXIQMUPGVHURJ-UHFFFAOYSA-N 1 0 488.013 4.094 50 0 JIAARO CCC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(OC)cc1)CC(C)C ZINC000036309370 520797001 /nfs/dbraw/zinc/79/70/01/520797001.db2.gz JHQVMWAYPBUIIJ-YKSBVNFPSA-N 1 0 474.667 4.381 50 0 JIAARO CCC(=O)N[C@@H]1c2ccccc2C2(CC[NH+](Cc3ccc(Oc4ncccn4)cc3)CC2)[C@H]1OC ZINC000012328889 521182658 /nfs/dbraw/zinc/18/26/58/521182658.db2.gz WFUULUHVJHXXFU-FTJBHMTQSA-N 1 0 472.589 4.399 50 0 JIAARO CCOC(=O)c1c(C)[nH]c(CCC(=O)NCCC[NH+]2CCN(c3cc(Cl)ccc3C)CC2)c1C ZINC000008617166 521384155 /nfs/dbraw/zinc/38/41/55/521384155.db2.gz OLKKJBLVKQOCTH-UHFFFAOYSA-N 1 0 489.060 4.031 50 0 JIAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C[C@@H](O)COC(C)C ZINC000036309140 521534416 /nfs/dbraw/zinc/53/44/16/521534416.db2.gz SUSOTSAFUJUOSS-QPPBQGQZSA-N 1 0 474.667 4.059 50 0 JIAARO CCC[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1OC)[C@@H](C)C(C)(C)O ZINC000036310269 521539698 /nfs/dbraw/zinc/53/96/98/521539698.db2.gz PEBXMNDORWCQKU-AZUAARDMSA-N 1 0 460.640 4.133 50 0 JIAARO CCC[NH+](CCC)CCCNC(=O)Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O ZINC000008610995 521646293 /nfs/dbraw/zinc/64/62/93/521646293.db2.gz UPYICYZMZOXDMU-UHFFFAOYSA-N 1 0 473.621 4.028 50 0 JIAARO CCCn1cc(C[NH+]2CCC(n3nccc3NC(=O)CCOc3ccccc3)CC2)c(C)n1 ZINC000012373670 521652186 /nfs/dbraw/zinc/65/21/86/521652186.db2.gz DOSRDJLTIXOJBL-UHFFFAOYSA-N 1 0 450.587 4.043 50 0 JIAARO C[NH+](C)CCN(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)CCC1CCCC1 ZINC000034921482 521749844 /nfs/dbraw/zinc/74/98/44/521749844.db2.gz CIXWKZOLUIUCDI-UHFFFAOYSA-N 1 0 476.614 4.454 50 0 JIAARO COC(=O)c1ccc(C[NH+]2CCC3(CC2)c2ccccc2[C@@H](NC(=O)c2ccco2)[C@@H]3OC)cc1 ZINC000014882914 522004385 /nfs/dbraw/zinc/00/43/85/522004385.db2.gz AEYKPIVWDRBBAT-RPBOFIJWSA-N 1 0 474.557 4.100 50 0 JIAARO CC[C@@H](NC(=O)C[N@@H+]1CCC[C@H](C(=O)Nc2ccccc2)C1)c1ccc(Br)cc1 ZINC000012327680 522687196 /nfs/dbraw/zinc/68/71/96/522687196.db2.gz LUEWFYDJRLPDKW-GHTZIAJQSA-N 1 0 458.400 4.367 50 0 JIAARO C[N@H+](CCCNC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)C1CCCCC1 ZINC000033131375 522765391 /nfs/dbraw/zinc/76/53/91/522765391.db2.gz LMOPIEUUPSAFBN-UHFFFAOYSA-N 1 0 470.079 4.289 50 0 JIAARO CC[C@H](C(=O)NCCC[NH+]1C[C@H](C)C[C@@H](C)C1)n1c(C)c2cnn(-c3ccccc3)c(=O)c2c1C ZINC000020416982 523774457 /nfs/dbraw/zinc/77/44/57/523774457.db2.gz LIIPXLIZLLQWME-UMEGOILYSA-N 1 0 477.653 4.239 50 0 JIAARO COCCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CC[NH+](Cc1cc3ccccc3s1)CC2 ZINC000014754655 523799792 /nfs/dbraw/zinc/79/97/92/523799792.db2.gz YIOOVLWSYXUXQJ-UHFFFAOYSA-N 1 0 489.641 4.314 50 0 JIAARO CCc1cc2c(cc3n2C[C@@](C)(C(=O)NC2CCCCCC2)N(CC[NH+]2CCCC2)C3=O)s1 ZINC000021809940 523846858 /nfs/dbraw/zinc/84/68/58/523846858.db2.gz JMHZBUCVAQBQMX-SANMLTNESA-N 1 0 470.683 4.415 50 0 JIAARO C[NH+]1CCN(CCCNC(=O)c2ccc(Oc3nccnc3Sc3ccc(Cl)cc3)cc2)CC1 ZINC000033139906 523899426 /nfs/dbraw/zinc/89/94/26/523899426.db2.gz QVEDZZWHHUEUSA-UHFFFAOYSA-N 1 0 498.052 4.441 50 0 JIAARO COc1ccc(CC(=O)Nc2ccc(N3CCC([NH2+][C@@H](C)Cc4cccnc4)CC3)cc2)cc1 ZINC000012246852 523908946 /nfs/dbraw/zinc/90/89/46/523908946.db2.gz WSSKPNIYHJFXTF-NRFANRHFSA-N 1 0 458.606 4.461 50 0 JIAARO CC[C@H](C)[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1)C[C@H](O)COC ZINC000036306182 523941178 /nfs/dbraw/zinc/94/11/78/523941178.db2.gz NECKLZRDSAEBIE-FPOVZHCZSA-N 1 0 453.583 4.496 50 0 JIAARO COc1ccc(CN2C(=O)N(C)C3(CC[NH+](Cc4cnc(-c5ccccc5)s4)CC3)C2=O)cc1 ZINC000014749879 524019677 /nfs/dbraw/zinc/01/96/77/524019677.db2.gz YPMDNQJFCITQQF-UHFFFAOYSA-N 1 0 476.602 4.248 50 0 JIAARO COC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000019925746 524023730 /nfs/dbraw/zinc/02/37/30/524023730.db2.gz KDICXNYXHOUMIV-UHFFFAOYSA-N 1 0 482.584 4.300 50 0 JIAARO COc1ccc(C[N@H+]2C[C@H](C(=O)NCC(C)C)C[C@H](COc3ccc4c(c3)CCC4)C2)cc1OC ZINC000014750596 524042173 /nfs/dbraw/zinc/04/21/73/524042173.db2.gz SSFKWMOIBQOFIO-WIOPSUGQSA-N 1 0 480.649 4.482 50 0 JIAARO Cc1ccc(C)c(C[NH+]2CCC(CNS(=O)(=O)c3ccc4c(c3)-c3oncc3CO4)CC2)c1 ZINC000033171284 524100812 /nfs/dbraw/zinc/10/08/12/524100812.db2.gz GGEJHCNFHQPLAJ-UHFFFAOYSA-N 1 0 467.591 4.041 50 0 JIAARO COc1ccc(CNc2nc(C)c(-c3ccn(C[C@@H]4CCC[N@H+](C)C4)n3)s2)c(OC)c1OC ZINC000014970646 524106265 /nfs/dbraw/zinc/10/62/65/524106265.db2.gz FKRNANDFBPIAPC-QGZVFWFLSA-N 1 0 471.627 4.295 50 0 JIAARO COc1ccccc1N(C[C@@H](O)C[NH+](CC(C)C)CC(C)C)S(=O)(=O)c1ccc(C)cc1 ZINC000002202421 524531206 /nfs/dbraw/zinc/53/12/06/524531206.db2.gz VJROKFPJBJOUOA-QFIPXVFZSA-N 1 0 462.656 4.174 50 0 JIAARO COc1ccc(NC(=O)[C@H]2C[C@H](CCSC)[NH2+][C@]23C(=O)Nc2c3cc(Cl)cc2C)cc1 ZINC000013591842 524618261 /nfs/dbraw/zinc/61/82/61/524618261.db2.gz QFGAOCVZSNRXAW-QUZZAMIASA-N 1 0 459.999 4.174 50 0 JIAARO C[C@H](Cc1cccc(C(F)(F)F)c1)[NH+]1CCC2(CC1)C(=O)N(CCCc1ccncc1)C(=O)N2C ZINC000014748865 524710379 /nfs/dbraw/zinc/71/03/79/524710379.db2.gz BUZAOMNFCZFQAT-LJQANCHMSA-N 1 0 488.554 4.393 50 0 JIAARO C[C@H](Cc1cccnc1)[NH2+]C1CCN(c2ccc(CC(=O)NCCc3cccc(F)c3)cc2)CC1 ZINC000014986881 524742473 /nfs/dbraw/zinc/74/24/73/524742473.db2.gz LEWIOHMLCCWUMH-JOCHJYFZSA-N 1 0 474.624 4.312 50 0 JIAARO Cc1cccc(OC[C@H]2c3ccsc3CCN2C(=O)C[N@@H+](C[C@H](O)COCC(C)C)C2CC2)c1 ZINC000036309476 524766067 /nfs/dbraw/zinc/76/60/67/524766067.db2.gz IQXRCXMWGRDDHO-DHLKQENFSA-N 1 0 486.678 4.059 50 0 JIAARO Cc1cc(N2CCC(C(=O)NCCC[NH+]3CCCCC3)CC2)n2nc(-c3ccc(F)cc3)cc2n1 ZINC000033275050 525052233 /nfs/dbraw/zinc/05/22/33/525052233.db2.gz KEGUNCDZOGAAMG-UHFFFAOYSA-N 1 0 478.616 4.052 50 0 JIAARO COc1ccc(S(=O)(=O)NC[C@@H](C)Oc2cccc(C[N@H+](C)Cc3ccsc3)c2)cc1OC ZINC000012198436 525059198 /nfs/dbraw/zinc/05/91/98/525059198.db2.gz RRTOFKGUZFGHMG-GOSISDBHSA-N 1 0 490.647 4.143 50 0 JIAARO C[C@]1(C2CC[NH+](Cc3ccc(Oc4ncccn4)cc3)CC2)NC(=O)N(Cc2ccc(F)cc2)C1=O ZINC000014993149 525238754 /nfs/dbraw/zinc/23/87/54/525238754.db2.gz ZBGMFODYCQULPY-HHHXNRCGSA-N 1 0 489.551 4.131 50 0 JIAARO Cc1ccc(NS(=O)(=O)c2cc(C(=O)NC[C@@H](c3ccccc3)[NH+](C)C)ccc2C)cc1 ZINC000016599746 525297205 /nfs/dbraw/zinc/29/72/05/525297205.db2.gz ICVQOPAREGAYHB-QHCPKHFHSA-N 1 0 451.592 4.137 50 0 JIAARO Cc1c(C(=O)N2CCC([N@@H+]3CCC[C@H](O)C3)CC2)sc2ncnc(NCCCc3ccccc3)c12 ZINC000014986799 525571433 /nfs/dbraw/zinc/57/14/33/525571433.db2.gz FLZNFFGZZJVVCA-QFIPXVFZSA-N 1 0 493.677 4.106 50 0 JIAARO COc1cccc(C[N@H+](C[C@H](O)COCc2ccco2)C[C@@H]2CC(c3ccccc3F)=NO2)c1 ZINC000036147058 525924558 /nfs/dbraw/zinc/92/45/58/525924558.db2.gz VPLMZDWUGMYPLQ-REWPJTCUSA-N 1 0 468.525 4.000 50 0 JIAARO C[C@H](C(=O)NCC[NH+]1CCCC1)C1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)CC1 ZINC000033115190 526049293 /nfs/dbraw/zinc/04/92/93/526049293.db2.gz KVISFIIERCJICA-QHCPKHFHSA-N 1 0 499.659 4.240 50 0 JIAARO COc1cccc(NCc2cccn2-c2nnc(N3CC[NH+](C4CCCCC4)CC3)s2)c1 ZINC000021880776 526210846 /nfs/dbraw/zinc/21/08/46/526210846.db2.gz PMVJNCWHLYMPPH-UHFFFAOYSA-N 1 0 452.628 4.404 50 0 JIAARO Cc1ccc2[nH]c(N3CCC[C@@H](C(=O)NCCC[NH+]4CCN(c5cc(C)ccc5C)CC4)C3)nc2c1 ZINC000033072214 526252261 /nfs/dbraw/zinc/25/22/61/526252261.db2.gz UOSMIPKPVQZDKF-XMMPIXPASA-N 1 0 488.680 4.033 50 0 JIAARO Cc1nc(-c2ccc(C)cc2)sc1C(=O)N1CCC([C@H](C)C(=O)NCC[NH+]2CCCC2)CC1 ZINC000065006605 526568541 /nfs/dbraw/zinc/56/85/41/526568541.db2.gz BVSQANJZQDWGGN-IBGZPJMESA-N 1 0 468.667 4.127 50 0 JIAARO O=C(c1cc2cc(C3(O)CC[NH+](Cc4ccc(F)cc4)CC3)ccc2o1)N1CCSCC1 ZINC000014958556 526635592 /nfs/dbraw/zinc/63/55/92/526635592.db2.gz ZFWDIMIKLBCJFE-UHFFFAOYSA-N 1 0 454.567 4.245 50 0 JIAARO O=C(c1ccc(N2CCC([NH2+]Cc3nnc(-c4ccccc4)[nH]3)CC2)cc1)N1CCc2ccccc2C1 ZINC000012509883 526698025 /nfs/dbraw/zinc/69/80/25/526698025.db2.gz JDVYHUWDSWNFDH-UHFFFAOYSA-N 1 0 492.627 4.429 50 0 JIAARO O=C(NCc1ccccc1Cl)c1ccc(C[N@H+]2CC=C(c3ccc(F)cc3)CC2)[nH]c1=O ZINC000014954217 526748649 /nfs/dbraw/zinc/74/86/49/526748649.db2.gz FYUBRRBFEHFMTI-UHFFFAOYSA-N 1 0 451.929 4.387 50 0 JIAARO O=C(CN1Cc2ccccc2O[C@H](c2ccsc2)C1)N1CCC[N@@H+](C2Cc3ccccc3C2)CC1 ZINC000012217865 526823396 /nfs/dbraw/zinc/82/33/96/526823396.db2.gz PEWNWPPEOSPTFQ-NDEPHWFRSA-N 1 0 487.669 4.386 50 0 JIAARO O=C(c1cn(C2CC[NH+](Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)nn1)N1CCOCC1 ZINC000014961639 526864730 /nfs/dbraw/zinc/86/47/30/526864730.db2.gz UQNVFMKATCVYTG-UHFFFAOYSA-N 1 0 481.984 4.033 50 0 JIAARO O=C(c1cnn2c1nc(-c1ccc(Br)cc1)cc2C(F)(F)F)N1CC[N@@H+]2CCC[C@H]2C1 ZINC000004124198 526891848 /nfs/dbraw/zinc/89/18/48/526891848.db2.gz KYJVEVYPMJPTRN-HNNXBMFYSA-N 1 0 494.315 4.098 50 0 JIAARO O=C1N(Cc2ccccn2)C(=O)C2(CC[NH+](Cc3ccc(F)cc3)CC2)N1CCc1ccccc1 ZINC000014742247 527038725 /nfs/dbraw/zinc/03/87/25/527038725.db2.gz XOTQDDMJDNDUDU-UHFFFAOYSA-N 1 0 472.564 4.262 50 0 JIAARO O=C(Nc1ccc2c(c1)CCC2)[C@@H]1C[C@H](C(=O)NCCc2ccccc2)C[N@@H+](Cc2ccc(O)cc2)C1 ZINC000014733377 527272814 /nfs/dbraw/zinc/27/28/14/527272814.db2.gz LQADJLSXNJUDIQ-RRPNLBNLSA-N 1 0 497.639 4.317 50 0 JIAARO Cn1nc(C(=O)N2CCc3ccccc3C2)c2c1CC[C@@H]([NH2+]CCc1nc(-c3ccccc3)cs1)C2 ZINC000014732325 527544044 /nfs/dbraw/zinc/54/40/44/527544044.db2.gz VILGWXZLHNQMJH-HSZRJFAPSA-N 1 0 497.668 4.432 50 0 JIAARO O=C(NCCC[NH+]1CCN(c2ccc(F)cc2)CC1)c1cc(-c2ccccn2)nc2ccccc21 ZINC000033267188 527667620 /nfs/dbraw/zinc/66/76/20/527667620.db2.gz BAIPZYHLGGVIGC-UHFFFAOYSA-N 1 0 469.564 4.378 50 0 JIAARO COC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CC[N@@H+]3CCC[C@H]3C1)c1ccccc1S2 ZINC000000983745 553892458 /nfs/dbraw/zinc/89/24/58/553892458.db2.gz PHIBDVLPQXJYJA-SFHVURJKSA-N 1 0 452.580 4.164 50 0 JIAARO Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000002432807 554205832 /nfs/dbraw/zinc/20/58/32/554205832.db2.gz UUOSSWBURFOJPQ-YDLHNXBPSA-N 1 0 470.356 4.041 50 0 JIAARO Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1ccc(Br)cc1)N(CC[NH+](C)C)C3=O ZINC000002858692 554385006 /nfs/dbraw/zinc/38/50/06/554385006.db2.gz FLUBZNRSVSZOKE-FQEVSTJZSA-N 1 0 455.352 4.279 50 0 JIAARO CCC[NH2+]Cc1cc(I)c(OCC(=O)Nc2ccccc2C)c(OC)c1 ZINC000002863769 554390375 /nfs/dbraw/zinc/39/03/75/554390375.db2.gz OZAWBIKSLHRCGX-UHFFFAOYSA-N 1 0 468.335 4.125 50 0 JIAARO CC[NH+](CC)CCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2[C@H]1c1ccccc1 ZINC000002890466 554409102 /nfs/dbraw/zinc/40/91/02/554409102.db2.gz RXIKFYLIMONHRG-HXUWFJFHSA-N 1 0 455.352 4.443 50 0 JIAARO CCOc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000008834894 554733344 /nfs/dbraw/zinc/73/33/44/554733344.db2.gz STZVWMYRCRDPCL-JOCHJYFZSA-N 1 0 470.953 4.351 50 0 JIAARO C[C@@H](NC(=O)C[NH+]1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)c1cccc2ccccc21 ZINC000008918744 554815589 /nfs/dbraw/zinc/81/55/89/554815589.db2.gz SEYXTMJSTTWOTB-GOSISDBHSA-N 1 0 459.546 4.096 50 0 JIAARO CCCC[NH+](CCCC)C[C@H](O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1 ZINC000009075346 554886621 /nfs/dbraw/zinc/88/66/21/554886621.db2.gz YJJDCNXQGNVVAB-QFIPXVFZSA-N 1 0 462.656 4.462 50 0 JIAARO CCCn1c2ccccc2c2cnn(CC(=O)NCc3ccc(C[N@@H+]4CCCC[C@@H]4CC)o3)c(=O)c21 ZINC000009153458 554943204 /nfs/dbraw/zinc/94/32/04/554943204.db2.gz JCRYRVWRWYOKKR-FQEVSTJZSA-N 1 0 489.620 4.435 50 0 JIAARO Cc1oc(-c2ccc(C(=O)NCCC[NH+]3CCCCC3)cc2)nc1CS(=O)(=O)c1ccccc1 ZINC000009212186 554982993 /nfs/dbraw/zinc/98/29/93/554982993.db2.gz AAGGFABPUWAOIL-UHFFFAOYSA-N 1 0 481.618 4.230 50 0 JIAARO COc1ccc2c(c1)oc1c(c2=O)[C@@H](c2cccc(Br)c2)N(CCC[NH+](C)C)C1=O ZINC000009253318 555028588 /nfs/dbraw/zinc/02/85/88/555028588.db2.gz XSECTCGCSLCPLK-HXUWFJFHSA-N 1 0 471.351 4.061 50 0 JIAARO C[C@@H]1CN(C(=O)CCC(=O)NC2CC[NH+](Cc3ccccc3)CC2)c2cc(Cl)ccc2O1 ZINC000009286939 555060496 /nfs/dbraw/zinc/06/04/96/555060496.db2.gz LBFGWEBZHALJFI-GOSISDBHSA-N 1 0 455.986 4.015 50 0 JIAARO COc1ccc(CCN(C)C(=O)[C@H]2CCC[N@@H+](C3CCN(Cc4ccccc4)CC3)C2)cc1OC ZINC000009361387 555123926 /nfs/dbraw/zinc/12/39/26/555123926.db2.gz SWMIMTLHAASJIS-VWLOTQADSA-N 1 0 479.665 4.081 50 0 JIAARO COc1ccc(/C=C/c2nc(S(=O)(=O)c3ccccc3)c(NCCC[NH+](C)C)o2)cc1OC ZINC000009409879 555175128 /nfs/dbraw/zinc/17/51/28/555175128.db2.gz GLFXTFABIAISRX-WYMLVPIESA-N 1 0 471.579 4.059 50 0 JIAARO COc1ccc([C@H](CNC(=O)[C@H]2CCCN(C(=O)Nc3ccccc3)C2)[NH+]2CCCCC2)cc1 ZINC000009446418 555219506 /nfs/dbraw/zinc/21/95/06/555219506.db2.gz BBLWFOFPAXKPSA-DHLKQENFSA-N 1 0 464.610 4.283 50 0 JIAARO COc1ccc([C@@H](CNC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc32)[NH+]2CCCC2)cc1 ZINC000009495483 555279867 /nfs/dbraw/zinc/27/98/67/555279867.db2.gz XLAXXRHUMXGWGI-AREMUKBSSA-N 1 0 482.584 4.020 50 0 JIAARO Cc1ccc2c(c1)[C@@H]1C[N@H+](C)CC[C@@H]1N2C(=O)CCCN1C(=O)c2cccc3cccc(c32)C1=O ZINC000013139006 555336209 /nfs/dbraw/zinc/33/62/09/555336209.db2.gz GUUPDMWWFXFUDR-ZCYQVOJMSA-N 1 0 467.569 4.359 50 0 JIAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)[C@@H]1CCC(=O)N(c2ccc(C)cc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000009634334 555339472 /nfs/dbraw/zinc/33/94/72/555339472.db2.gz FXBOTGJZPGRWHN-AZSVPQILSA-N 1 0 479.621 4.097 50 0 JIAARO CCOc1cc2c(cc1OCC)[C@@H]1[C@@H](C(=O)NCCC[NH+](CC)CC)c3ccccc3C(=O)N1CC2 ZINC000009560476 555357072 /nfs/dbraw/zinc/35/70/72/555357072.db2.gz DBVVPXXCCULVDF-RRPNLBNLSA-N 1 0 493.648 4.169 50 0 JIAARO CC(C)[N@H+](CC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)Cc1ccccc1 ZINC000009647944 555361946 /nfs/dbraw/zinc/36/19/46/555361946.db2.gz FRILPQWVXHJTLK-UHFFFAOYSA-N 1 0 464.031 4.364 50 0 JIAARO O[C@@H](COc1ccc(Cl)c(Cl)c1)C[NH+]1CCC(Nc2nccc(C(F)(F)F)n2)CC1 ZINC000013463779 555401297 /nfs/dbraw/zinc/40/12/97/555401297.db2.gz DEXPLCIUOWIUDC-CYBMUJFWSA-N 1 0 465.303 4.118 50 0 JIAARO O=C(NC[C@H](c1ccco1)[NH+]1CCCC1)c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 ZINC000009712010 555435456 /nfs/dbraw/zinc/43/54/56/555435456.db2.gz CMKPMPYOMKSWEW-OAQYLSRUSA-N 1 0 473.982 4.301 50 0 JIAARO Cc1sc2nc(CN3CCOCC3)nc(NCc3ccc(C[NH+]4CCCC4)cc3)c2c1C ZINC000009723857 555455881 /nfs/dbraw/zinc/45/58/81/555455881.db2.gz AARYNVBNIGICPD-UHFFFAOYSA-N 1 0 451.640 4.348 50 0 JIAARO Cc1ccc(C[NH+]2CCC(CNC(=O)c3ccc(NC(=O)C4=CSCCO4)cc3)CC2)cc1 ZINC000009738110 555469687 /nfs/dbraw/zinc/46/96/87/555469687.db2.gz LLIRXQAXVRDZLT-UHFFFAOYSA-N 1 0 465.619 4.180 50 0 JIAARO Cc1ccc(OC[C@@H](O)C[NH+]2CCC(CN3C(=O)c4cccc5cccc(c54)C3=O)CC2)c(C)c1 ZINC000009781780 555502082 /nfs/dbraw/zinc/50/20/82/555502082.db2.gz SQOFOAUCCPBVQO-QHCPKHFHSA-N 1 0 472.585 4.205 50 0 JIAARO COc1cc2nc(NCC[NH+]3[C@H](C)CCC[C@H]3C)n3nc(-c4cccnc4)nc3c2cc1OC ZINC000009831165 555532792 /nfs/dbraw/zinc/53/27/92/555532792.db2.gz SNGIXAPKVCNPGP-IAGOWNOFSA-N 1 0 461.570 4.032 50 0 JIAARO COc1ccc(Nc2nc(N)nc(CN3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)n2)cc1 ZINC000019899194 555534804 /nfs/dbraw/zinc/53/48/04/555534804.db2.gz WRJQAVHGRZKOJZ-UHFFFAOYSA-N 1 0 481.604 4.113 50 0 JIAARO Cc1c(-c2ccccc2)sc(NC(=O)C[N@@H+](C)C2CCCCC2)c1C(=O)N1CCOCC1 ZINC000009833518 555536328 /nfs/dbraw/zinc/53/63/28/555536328.db2.gz XSRLOPZAUSVNJL-UHFFFAOYSA-N 1 0 455.624 4.399 50 0 JIAARO NS(=O)(=O)c1ccc(CC[NH2+]Cc2cc(Br)ccc2OCc2ccccc2F)cc1 ZINC000019922718 555539831 /nfs/dbraw/zinc/53/98/31/555539831.db2.gz WXHAMWYRTOAPAH-UHFFFAOYSA-N 1 0 493.398 4.147 50 0 JIAARO O=C(C1CC[NH+](Cc2cccc(Br)c2)CC1)N1CCN(Cc2ccccc2)CC1 ZINC000009849692 555551722 /nfs/dbraw/zinc/55/17/22/555551722.db2.gz SSLPITQDRAHMOK-UHFFFAOYSA-N 1 0 456.428 4.006 50 0 JIAARO CC[NH+]1CCN(c2ccc(C(=O)OC)cc2NC(=O)c2cccc(OCc3ccccc3)c2)CC1 ZINC000010059890 555611185 /nfs/dbraw/zinc/61/11/85/555611185.db2.gz ILIYWOGJOUEAIQ-UHFFFAOYSA-N 1 0 473.573 4.446 50 0 JIAARO CC[NH+](CC)CCNC(=O)CN1C(=O)/C(=C\c2cccc(Br)c2)Sc2ccccc21 ZINC000020180964 555687589 /nfs/dbraw/zinc/68/75/89/555687589.db2.gz VZTYKZCRGLJMCN-RCCKNPSSSA-N 1 0 488.451 4.387 50 0 JIAARO COc1ccc2cc(C(=O)[C@H]3CCC[N@H+](Cc4cnc(N5CCOCC5)s4)C3)ccc2c1 ZINC000020210229 555702715 /nfs/dbraw/zinc/70/27/15/555702715.db2.gz YMLRYCBUUBFLGL-NRFANRHFSA-N 1 0 451.592 4.236 50 0 JIAARO O=C1CC[C@H]([NH+]2CCN([C@H]3CCc4ccccc4C3)CC2)CCN1Cc1ccccc1Cl ZINC000020235242 555727442 /nfs/dbraw/zinc/72/74/42/555727442.db2.gz MDKYWBZZNZXBGM-DQEYMECFSA-N 1 0 452.042 4.396 50 0 JIAARO CC[NH+]1CCC(NC(=O)CSc2nc3sc4c(c3c(=O)n2C2CCCC2)CC[C@H](C)C4)CC1 ZINC000010865288 555744250 /nfs/dbraw/zinc/74/42/50/555744250.db2.gz ITVWLWWDYDCWHF-INIZCTEOSA-N 1 0 488.723 4.391 50 0 JIAARO CCN(CC)S(=O)(=O)c1ccc([C@H](C)[NH2+]CC(=O)Nc2ccc(Br)cc2C)cc1 ZINC000014254291 555755846 /nfs/dbraw/zinc/75/58/46/555755846.db2.gz HDMZOHWFCSCNNQ-INIZCTEOSA-N 1 0 482.444 4.077 50 0 JIAARO CC(C)[C@@H](C(=O)NCC1CC[NH+](Cc2cccc(Cl)c2)CC1)N1Cc2ccccc2C1=O ZINC000020531331 555799113 /nfs/dbraw/zinc/79/91/13/555799113.db2.gz ZMDSHGPJTHLCJO-DEOSSOPVSA-N 1 0 454.014 4.349 50 0 JIAARO CC[NH+]1CCN(CCCNC(=O)c2oc3ccc4c(c3c2C)[C@@H](O)CC2(CCCCC2)O4)CC1 ZINC000020560087 555810688 /nfs/dbraw/zinc/81/06/88/555810688.db2.gz SPFPZSYPTNHCJA-FQEVSTJZSA-N 1 0 469.626 4.017 50 0 biogenic JIAARO COc1ccc(Nc2nc(N3CC[NH+](Cc4ccccc4)CC3)nc3c2cnn3C)cc1Cl ZINC000020560396 555811281 /nfs/dbraw/zinc/81/12/81/555811281.db2.gz WQLXALHCDICXME-UHFFFAOYSA-N 1 0 463.973 4.091 50 0 JIAARO COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CC[NH+](Cc1ccc(C(C)C)cc1)CC2 ZINC000014532285 555819833 /nfs/dbraw/zinc/81/98/33/555819833.db2.gz GAQKVIARYLXPOH-UHFFFAOYSA-N 1 0 479.621 4.264 50 0 JIAARO CCn1cc(C[NH+]2CCC([C@]3(CC(C)C)NC(=O)N(CCc4cccs4)C3=O)CC2)c(C)n1 ZINC000011787972 555822238 /nfs/dbraw/zinc/82/22/38/555822238.db2.gz LPYWFDGIJRNAST-VWLOTQADSA-N 1 0 471.671 4.064 50 0 JIAARO C[NH+](C)CC(C)(C)CNC(=O)COc1ccc(-c2csc3ccccc32)cc1CN1CCOCC1 ZINC000011789153 555823915 /nfs/dbraw/zinc/82/39/15/555823915.db2.gz FGLWKTZZJYEVKS-UHFFFAOYSA-N 1 0 495.689 4.483 50 0 JIAARO O=C(NCC1(c2ccccc2)CCOCC1)[C@@H]1CC12CC[NH+](Cc1ccc3nsnc3c1)CC2 ZINC000011813147 555828757 /nfs/dbraw/zinc/82/87/57/555828757.db2.gz WTBKMBBZHADABY-QFIPXVFZSA-N 1 0 476.646 4.158 50 0 JIAARO CC(C)c1c(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)cnn1-c1nccc(-c2ccco2)n1 ZINC000014998409 555843023 /nfs/dbraw/zinc/84/30/23/555843023.db2.gz UAWUWCWIVRWEBK-UHFFFAOYSA-N 1 0 470.577 4.440 50 0 JIAARO COc1cc(C[NH+]2CCC([C@@]3(Cc4ccccc4Cl)NC(=O)N(CC4CC4)C3=O)CC2)ccc1O ZINC000014999541 555844008 /nfs/dbraw/zinc/84/40/08/555844008.db2.gz QMCOLHJFNPBCQK-HHHXNRCGSA-N 1 0 498.023 4.210 50 0 JIAARO COc1ccc(C[NH2+][C@@H]2CCc3c(sc4ncn(C5Cc6ccccc6C5)c(=O)c34)C2)cc1OC ZINC000015001441 555846182 /nfs/dbraw/zinc/84/61/82/555846182.db2.gz RFKBNLJIGUUSKU-HXUWFJFHSA-N 1 0 487.625 4.462 50 0 JIAARO O=C(c1cccc(-n2c(=O)c3ccc(Cl)cc3[nH]c2=S)c1)N1CC[NH+](C2CCCCC2)CC1 ZINC000021118024 555849469 /nfs/dbraw/zinc/84/94/69/555849469.db2.gz WDVFYTWHNKJNSN-UHFFFAOYSA-N 1 0 483.037 4.418 50 0 JIAARO COc1ccccc1CCNC(=O)Cc1ccc(N2CCC([NH2+][C@@H](C)c3nccs3)CC2)cc1 ZINC000011912347 555861012 /nfs/dbraw/zinc/86/10/12/555861012.db2.gz PZOGPUBBMSPCKB-FQEVSTJZSA-N 1 0 478.662 4.373 50 0 JIAARO O=C(NCC1(c2ccccc2)CCOCC1)[C@@H]1CC12CC[NH+](Cc1cccn1-c1ccccn1)CC2 ZINC000015071007 555870516 /nfs/dbraw/zinc/87/05/16/555870516.db2.gz ITEYUVSKOSKFKH-SANMLTNESA-N 1 0 484.644 4.339 50 0 JIAARO CC[NH+](CC)CCC(=O)N1CCC[C@@H](c2nc(SCCOC)ncc2-c2cccc(OC)c2)C1 ZINC000011970071 555873282 /nfs/dbraw/zinc/87/32/82/555873282.db2.gz XZTNZOKJOUNICH-OAQYLSRUSA-N 1 0 486.682 4.329 50 0 JIAARO C[N@@H+]1CC[C@]2(CCN(C(=O)c3cnn(-c4nccc(-c5cc6ccccc6o5)n4)c3C3CC3)C2)C1 ZINC000011997659 555879633 /nfs/dbraw/zinc/87/96/33/555879633.db2.gz GTLOPFQZOJZAOJ-MHZLTWQESA-N 1 0 468.561 4.121 50 0 JIAARO CCN(CC)C(=O)[C@@H]1CCC[N@H+](Cc2ccc3c(c2)CN(Cc2ccc(NC(C)=O)cc2)CCO3)C1 ZINC000012097616 555905107 /nfs/dbraw/zinc/90/51/07/555905107.db2.gz IJKVSTZYHQNDKU-RUZDIDTESA-N 1 0 492.664 4.120 50 0 JIAARO Cn1c(SCC[NH+]2CCCCC2)nnc1C1CCN(Cc2cc3c(cc2Cl)OCO3)CC1 ZINC000012127954 555910573 /nfs/dbraw/zinc/91/05/73/555910573.db2.gz JEKGODXTYTXQRU-UHFFFAOYSA-N 1 0 478.062 4.155 50 0 JIAARO Cc1nn(C)c(C)c1[C@H](C)[NH2+]C1CCN(c2ccc(C(=O)NCc3ccccc3F)cc2)CC1 ZINC000012149008 555921043 /nfs/dbraw/zinc/92/10/43/555921043.db2.gz PEYSABCISIMHPR-SFHVURJKSA-N 1 0 463.601 4.426 50 0 JIAARO O=c1c2c(ncn1CCc1ccccc1Cl)sc1c2CC[C@@H]([NH2+]CCc2cccnc2)C1 ZINC000012149532 555921628 /nfs/dbraw/zinc/92/16/28/555921628.db2.gz IJINNULZPSTFDA-LJQANCHMSA-N 1 0 465.022 4.439 50 0 JIAARO CC[C@@H](C)C(=O)NCc1nnc2n1CC[N@@H+](Cc1ccc3c(c1)c1ccccc1n3CC)CC2 ZINC000012163068 555931647 /nfs/dbraw/zinc/93/16/47/555931647.db2.gz PTWBQEAAAFVJRF-LJQANCHMSA-N 1 0 458.610 4.127 50 0 JIAARO CC[NH+](CC)CCCN1C(=O)c2cc3occc3n2C[C@]1(C)C(=O)NC1CCCCCCC1 ZINC000015675595 555933851 /nfs/dbraw/zinc/93/38/51/555933851.db2.gz INIXHGPFEVQBHZ-AREMUKBSSA-N 1 0 456.631 4.410 50 0 JIAARO Cc1ccc(-n2ncc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)c2C2CC[NH2+]CC2)cc1 ZINC000015726864 555965847 /nfs/dbraw/zinc/96/58/47/555965847.db2.gz DKRZDLAYHWFKFV-UHFFFAOYSA-N 1 0 464.013 4.264 50 0 JIAARO COc1cc(OC)c(NC(=O)c2cnn(-c3cccc(F)c3)c2C2CC[NH2+]CC2)cc1Cl ZINC000015726982 555966290 /nfs/dbraw/zinc/96/62/90/555966290.db2.gz GEHSZZVXQQGHQG-UHFFFAOYSA-N 1 0 458.921 4.401 50 0 JIAARO C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)C1=O ZINC000022918681 555972405 /nfs/dbraw/zinc/97/24/05/555972405.db2.gz BXKABRMRMPZDPJ-WJOKGBTCSA-N 1 0 494.639 4.307 50 0 JIAARO Cc1ccc(-c2nn(-c3ccccc3Cl)cc2C(=O)N2CCN(CC[NH+]3CCCC3)CC2)cc1 ZINC000022919114 555972853 /nfs/dbraw/zinc/97/28/53/555972853.db2.gz CXRRKCZAWOWFMY-UHFFFAOYSA-N 1 0 478.040 4.355 50 0 JIAARO CCOC(=O)c1c(NC(=O)CN2CC[NH+](CC)CC2)sc(C)c1-c1ccc(Cl)cc1 ZINC000022927732 555978489 /nfs/dbraw/zinc/97/84/89/555978489.db2.gz YOEHRJXHBZYKTE-UHFFFAOYSA-N 1 0 450.004 4.130 50 0 JIAARO CCn1c(CN2CC[NH+](CC)CC2)nc2cc(NC(=O)COc3ccc(Cl)c(C)c3)ccc21 ZINC000022936225 555988767 /nfs/dbraw/zinc/98/87/67/555988767.db2.gz ZGHAQMWZSGKMNK-UHFFFAOYSA-N 1 0 470.017 4.173 50 0 JIAARO CCC[NH+]1CCN(CCCNC(=O)c2ccc(-n3c(-c4ccccc4)nc4cccnc43)cc2)CC1 ZINC000022936572 555989394 /nfs/dbraw/zinc/98/93/94/555989394.db2.gz CHONQDHHRNIUSH-UHFFFAOYSA-N 1 0 482.632 4.235 50 0 JIAARO O=C(NCC1([NH+]2CCCCC2)CCCCC1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 ZINC000012526341 555994690 /nfs/dbraw/zinc/99/46/90/555994690.db2.gz JLEKIYKTGNAKNH-UHFFFAOYSA-N 1 0 455.624 4.406 50 0 JIAARO Cc1cccc(-c2nc3nc(C)cc(NCC[NH+]4CCN(c5cccc(Cl)c5)CC4)n3n2)c1 ZINC000015785061 556004126 /nfs/dbraw/zinc/00/41/26/556004126.db2.gz FMMOJWGYSZBTOZ-UHFFFAOYSA-N 1 0 462.001 4.296 50 0 JIAARO CC[NH+]1CCN([C@@H](c2ccc(Cl)cc2)c2c(O)cc(C)n(Cc3ccc(OC)cc3)c2=O)CC1 ZINC000023086476 556007339 /nfs/dbraw/zinc/00/73/39/556007339.db2.gz YZYFYNQZNAEYEZ-SANMLTNESA-N 1 0 482.024 4.300 50 0 JIAARO CCc1ccc([C@@H](CNC(=O)c2ccc3c(c2)[nH]c(=S)n(-c2ccccc2F)c3=O)[NH+](C)C)cc1 ZINC000023236813 556033379 /nfs/dbraw/zinc/03/33/79/556033379.db2.gz CFAUZPSWYWOXHL-XMMPIXPASA-N 1 0 490.604 4.409 50 0 JIAARO O=C(CSc1nnc(C(=O)Nc2ccc(Cl)cc2)s1)N1CCC([NH+]2CCCCC2)CC1 ZINC000015863512 556038134 /nfs/dbraw/zinc/03/81/34/556038134.db2.gz JAPYPOYNSLJRPX-UHFFFAOYSA-N 1 0 480.059 4.013 50 0 JIAARO Cc1nnc(-c2cc(C(C)C)n(-c3cccc(C(=O)NCCC[N@@H+]4CCCC[C@H]4C)c3)n2)o1 ZINC000023334768 556044033 /nfs/dbraw/zinc/04/40/33/556044033.db2.gz CGVZQUTUEWSVLI-GOSISDBHSA-N 1 0 450.587 4.348 50 0 JIAARO Cc1nnc(-c2cc(C(C)C)n(-c3cccc(C(=O)NCCC[N@@H+]4CCCC[C@@H]4C)c3)n2)o1 ZINC000023334767 556044105 /nfs/dbraw/zinc/04/41/05/556044105.db2.gz CGVZQUTUEWSVLI-SFHVURJKSA-N 1 0 450.587 4.348 50 0 JIAARO O=C(CC[C@H]1CN(Cc2ccccc2)CC[C@H]1[NH+]1CCCC1)N1CCN(c2ccc(F)cc2)CC1 ZINC000023367182 556049812 /nfs/dbraw/zinc/04/98/12/556049812.db2.gz OBCHDCSAEDKJAZ-LBNVMWSVSA-N 1 0 478.656 4.241 50 0 JIAARO C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)[C@H](c1cccs1)[NH+]1CCCC1 ZINC000012563069 556057583 /nfs/dbraw/zinc/05/75/83/556057583.db2.gz BBQNGRZIFSMLLQ-WMZHIEFXSA-N 1 0 475.680 4.268 50 0 JIAARO CC[NH+](CC)CCCNC(=O)c1cc(N2CCc3cc(OC)c(OC)cc3C2)nc2ccccc21 ZINC000023442212 556060857 /nfs/dbraw/zinc/06/08/57/556060857.db2.gz VECWTSBDGJBUSY-UHFFFAOYSA-N 1 0 476.621 4.276 50 0 JIAARO CC[C@H](C(=O)NCCC[NH+]1C[C@H](C)C[C@@H](C)C1)n1nc(C)c2sc3ccccc3c2c1=O ZINC000015942022 556076941 /nfs/dbraw/zinc/07/69/41/556076941.db2.gz DBHAJVGGSVBHCF-MBOZVWFJSA-N 1 0 454.640 4.355 50 0 JIAARO CC[N@@H+]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Br)c(OC)c(OC)c2)N3)C1 ZINC000015947250 556084764 /nfs/dbraw/zinc/08/47/64/556084764.db2.gz ZIYVCIJBLAQOCV-KRWDZBQOSA-N 1 0 452.374 4.335 50 0 JIAARO Cc1ccc(C[N@@H+]2CCCN(C(=O)c3ccc(S(=O)(=O)Nc4ccccc4)cc3)CC2)cc1 ZINC000012736308 556105739 /nfs/dbraw/zinc/10/57/39/556105739.db2.gz KVEWIBLMRYNNHH-UHFFFAOYSA-N 1 0 463.603 4.144 50 0 JIAARO CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NC[C@H](c2ccccc2)[NH+]2CCCC2)c1 ZINC000012761129 556109379 /nfs/dbraw/zinc/10/93/79/556109379.db2.gz HUPBRJMEAVULDH-AREMUKBSSA-N 1 0 477.630 4.469 50 0 JIAARO OCC[NH+]1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2cccc(C(F)(F)F)c2)CC1 ZINC000024102718 556121608 /nfs/dbraw/zinc/12/16/08/556121608.db2.gz DDMANEZHBKFTLP-UHFFFAOYSA-N 1 0 467.495 4.221 50 0 JIAARO C[NH+](C)[C@H](CNC(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccccc1 ZINC000012921132 556139699 /nfs/dbraw/zinc/13/96/99/556139699.db2.gz PSRUNSSGEZURPV-LJQANCHMSA-N 1 0 454.924 4.389 50 0 JIAARO O=C(NC[C@H](c1cccs1)[NH+]1CCCC1)c1ccc2c(c1)nc1n(c2=O)CCCCCC1 ZINC000024631150 556143183 /nfs/dbraw/zinc/14/31/83/556143183.db2.gz BHWFAHXYACFKCW-OAQYLSRUSA-N 1 0 450.608 4.141 50 0 JIAARO O=C(NC[C@@H](c1cccs1)[NH+]1CCCC1)c1ccc2c(c1)nc1n(c2=O)CCCCCC1 ZINC000024631157 556143270 /nfs/dbraw/zinc/14/32/70/556143270.db2.gz BHWFAHXYACFKCW-NRFANRHFSA-N 1 0 450.608 4.141 50 0 JIAARO COC(=O)c1sccc1NC(=O)CSc1ccccc1NC(=O)C[NH2+]C1CCCCC1 ZINC000012950908 556160156 /nfs/dbraw/zinc/16/01/56/556160156.db2.gz DSXCHEMYSYSBHN-UHFFFAOYSA-N 1 0 461.609 4.126 50 0 JIAARO CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)NC[C@@H](c1ccco1)[NH+]1CCCCC1 ZINC000012976402 556169015 /nfs/dbraw/zinc/16/90/15/556169015.db2.gz FGJQWGQGQXWLKV-PMACEKPBSA-N 1 0 464.031 4.128 50 0 JIAARO Cc1cc(O)c([C@@H](c2ccccc2)[NH+]2CCN(c3ccc(F)cc3)CC2)c(=O)n1Cc1cccnc1 ZINC000016993839 556197890 /nfs/dbraw/zinc/19/78/90/556197890.db2.gz CWEGVAYSMZEGOE-MUUNZHRXSA-N 1 0 484.575 4.356 50 0 JIAARO O=C(NC[C@H](c1cccs1)[NH+]1CCCC1)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 ZINC000025384186 556210916 /nfs/dbraw/zinc/21/09/16/556210916.db2.gz YAJDQLUCXLKPQY-OAQYLSRUSA-N 1 0 473.595 4.255 50 0 JIAARO O=C(NCc1ccccc1-c1ccc(C[NH+]2CCCC2)cc1)c1ccc(N2CCOCC2)nc1 ZINC000026406056 556253153 /nfs/dbraw/zinc/25/31/53/556253153.db2.gz CWDWEMSMAUHSTA-UHFFFAOYSA-N 1 0 456.590 4.111 50 0 JIAARO CC(=O)N[C@@H](CC(C)C)c1nnc2n1CC[N@@H+](Cc1ccc(-c3ccc(Cl)cc3)o1)CC2 ZINC000019741279 556364503 /nfs/dbraw/zinc/36/45/03/556364503.db2.gz IGBTXUOQRFSGSN-NRFANRHFSA-N 1 0 455.990 4.473 50 0 JIAARO CC[NH+]1CCN(c2ccc(NC(=O)CSc3nncn3-c3ccc(C)c(C)c3)cc2C)CC1 ZINC000031970204 556412324 /nfs/dbraw/zinc/41/23/24/556412324.db2.gz GBFKGNZMFLCYIQ-UHFFFAOYSA-N 1 0 464.639 4.065 50 0 JIAARO CCOc1cc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCC[NH+](C)C)ccc1O ZINC000032623140 556453072 /nfs/dbraw/zinc/45/30/72/556453072.db2.gz YEGRNOPYNITXJI-OAQYLSRUSA-N 1 0 456.926 4.048 50 0 JIAARO CCn1c2ccc(C(=O)Nc3ccc(CN4CC[NH+](Cc5ccccc5)CC4)cc3)cc2nc(C)c1=O ZINC000032913571 556538067 /nfs/dbraw/zinc/53/80/67/556538067.db2.gz BMZLHNAGZQFURE-UHFFFAOYSA-N 1 0 495.627 4.295 50 0 JIAARO CC[NH+](CC)CCOc1ccccc1CNC(=O)c1csc(-c2cccc(OC)c2OC)n1 ZINC000032933068 556548505 /nfs/dbraw/zinc/54/85/05/556548505.db2.gz JEHCQEZIWOIYOC-UHFFFAOYSA-N 1 0 469.607 4.478 50 0 JIAARO Cn1nccc1C(=O)NC[C@@H]1CCC2(CC[NH+](Cc3ccc(-c4ccc(Cl)cc4)o3)CC2)O1 ZINC000011996292 562958365 /nfs/dbraw/zinc/95/83/65/562958365.db2.gz DFBKWDWDJGWFCK-FQEVSTJZSA-N 1 0 468.985 4.277 50 0 JIAARO CSCC[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)NC[C@@H](c1cccs1)[NH+](C)C ZINC000032970892 563109996 /nfs/dbraw/zinc/10/99/96/563109996.db2.gz RBJXPZIEQISQNG-SJORKVTESA-N 1 0 474.479 4.326 50 0 JIAARO COc1ccccc1C(=O)[C@@H]1[C@@H]2CCC[N@@H+]2[C@@]2(c3cccc(C)c3NC2=O)[C@]12c1ccccc1NC2=O ZINC000061999443 569609958 /nfs/dbraw/zinc/60/99/58/569609958.db2.gz NEJVAUTZVCUWDT-SFYJVUIZSA-N 1 0 493.563 4.018 50 0 biogenic JIAARO CCc1ccc(-c2nc3sc(N(C)CC(=O)NCCC[NH+]4CCCC4)nn3c2NC(C)(C)C)cc1 ZINC000064703799 569624457 /nfs/dbraw/zinc/62/44/57/569624457.db2.gz JBOPWNGSMQXJND-UHFFFAOYSA-N 1 0 497.713 4.269 50 0 JIAARO Cc1ccc(-c2nc3sc(N(C)CC(=O)NCC[N@H+]4CCCC[C@@H]4C)nn3c2NC(C)(C)C)cc1 ZINC000064704139 569624711 /nfs/dbraw/zinc/62/47/11/569624711.db2.gz ZHUBADPNEHLKTL-IBGZPJMESA-N 1 0 497.713 4.403 50 0 JIAARO CCn1c2c(C(=O)NCc3ccc(C(C)C)cc3)cnn2c(=O)c2c1CC[N@H+](Cc1ccccc1)C2 ZINC000064835994 569636666 /nfs/dbraw/zinc/63/66/66/569636666.db2.gz DOROMUTWTIVKJV-UHFFFAOYSA-N 1 0 483.616 4.128 50 0 JIAARO O=C(Nc1ccc(N2CCC[N@H+](Cc3ccccn3)CC2)nc1)c1ccc(C(F)(F)F)cc1 ZINC000034681621 569643355 /nfs/dbraw/zinc/64/33/55/569643355.db2.gz YAYXNIQWIHRWOL-UHFFFAOYSA-N 1 0 455.484 4.460 50 0 JIAARO COc1cc(C[N@@H+]2CCCN(c3ccc(NC(=O)c4ccc(F)cc4F)cn3)CC2)cc(OC)c1 ZINC000034681901 569643523 /nfs/dbraw/zinc/64/35/23/569643523.db2.gz DXPFCJCAUWJVCA-UHFFFAOYSA-N 1 0 482.531 4.342 50 0 JIAARO COc1cccc(C[N@@H+]2CCCN(c3ccc(NC(=O)COc4ccc(Cl)cc4)cn3)CC2)c1 ZINC000034681713 569643599 /nfs/dbraw/zinc/64/35/99/569643599.db2.gz QSLZGMFVRXYKQI-UHFFFAOYSA-N 1 0 480.996 4.473 50 0 JIAARO COc1cccc(CC(=O)N2C[C@@H](c3ccccc3)[C@H](C[NH+]3CCN(c4ccc(F)cc4)CC3)C2)c1 ZINC000034697723 569647678 /nfs/dbraw/zinc/64/76/78/569647678.db2.gz JRZRGRZCPAXMFW-IRPSRAIASA-N 1 0 487.619 4.441 50 0 JIAARO Cc1cccc(-c2cnc(N3CCC(C(=O)NCCC[N@@H+](C)Cc4ccccc4)CC3)nc2)c1 ZINC000065023801 569649955 /nfs/dbraw/zinc/64/99/55/569649955.db2.gz WAGYUHOYZWWMIT-UHFFFAOYSA-N 1 0 457.622 4.307 50 0 JIAARO O=C(NCC[NH+]1CCCC1)[C@@H]1C[C@H](c2ccccc2)CN(C(=O)Nc2cccc(Cl)c2)C1 ZINC000034710341 569650624 /nfs/dbraw/zinc/65/06/24/569650624.db2.gz FTXAJRCCPCCQLZ-LEWJYISDSA-N 1 0 455.002 4.190 50 0 JIAARO Cc1ccc(C(=O)N2CC[NH+](C3CCCC3)CC2)c(C2CCN(C(=O)c3ccccc3)CC2)n1 ZINC000034724671 569652644 /nfs/dbraw/zinc/65/26/44/569652644.db2.gz FVONKYXAHDZSLR-UHFFFAOYSA-N 1 0 460.622 4.110 50 0 JIAARO CCCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CC[NH+](C)CC1)C(=O)c1ccc(C)cc1 ZINC000034831254 569664085 /nfs/dbraw/zinc/66/40/85/569664085.db2.gz HKBKJJANWUPUNH-UHFFFAOYSA-N 1 0 463.601 4.432 50 0 JIAARO CCCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CC[NH+](C)CC1)C(=O)C1CCCCC1 ZINC000034831255 569664203 /nfs/dbraw/zinc/66/42/03/569664203.db2.gz OWDQHTFVTJTTOK-UHFFFAOYSA-N 1 0 455.622 4.391 50 0 JIAARO O=C(c1cccc(C(F)(F)F)c1)N1CCC([NH+]2CCC(C(=O)N3CCCCC3)CC2)CC1 ZINC000034912192 569671569 /nfs/dbraw/zinc/67/15/69/569671569.db2.gz HORKPOHCZGBDMZ-UHFFFAOYSA-N 1 0 451.533 4.035 50 0 JIAARO CC[NH+]1CCC2(CC1)N=C(SCC(=O)Nc1ccc(OC)cc1)C(c1ccc(F)cc1)=N2 ZINC000035372896 569683280 /nfs/dbraw/zinc/68/32/80/569683280.db2.gz DOJGLKCBHFESRV-UHFFFAOYSA-N 1 0 454.571 4.219 50 0 JIAARO COc1ccc(NC(=O)CSC2=NC3(CC[NH+](C)CC3)N=C2c2ccccc2)cc1Cl ZINC000035372924 569683557 /nfs/dbraw/zinc/68/35/57/569683557.db2.gz HHPQVJNPWNFICM-UHFFFAOYSA-N 1 0 456.999 4.344 50 0 JIAARO Cc1ccc(-c2ccc(N3CCC[C@H](C(=O)NCCC[N@@H+](C)Cc4ccccc4)C3)nn2)cc1 ZINC000035398116 569688846 /nfs/dbraw/zinc/68/88/46/569688846.db2.gz NYFWWLFKZAJJKJ-VWLOTQADSA-N 1 0 457.622 4.307 50 0 JIAARO COc1ccc([C@@H](CNC(=O)CSc2nncn2CCc2cccs2)[NH+]2CCCCC2)cc1 ZINC000069497586 569693193 /nfs/dbraw/zinc/69/31/93/569693193.db2.gz GLXGAUVXGYBKKK-JOCHJYFZSA-N 1 0 485.679 4.026 50 0 JIAARO COc1ccc(/C=C/C(=O)Nc2ccc(C(=O)NC[C@@H]3CCC[N@@H+]4CCCC[C@H]34)cc2)c(OC)c1 ZINC000085878754 569716211 /nfs/dbraw/zinc/71/62/11/569716211.db2.gz SHHXVPUYTPTORY-CMIONIEMSA-N 1 0 477.605 4.350 50 0 biogenic JIAARO COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(F)cc3)C[C@@H]1[C@H](C(=O)NCCc1ccccc1)C2 ZINC000035871766 569718945 /nfs/dbraw/zinc/71/89/45/569718945.db2.gz SKNLHKRSODLHIS-IXCJQBJRSA-N 1 0 473.592 4.056 50 0 JIAARO CC[NH+](CC)CC(=O)N1N=C(c2ccc(OC)cc2OC)C[C@@H]1c1ccc(Br)cc1 ZINC000095946213 569730934 /nfs/dbraw/zinc/73/09/34/569730934.db2.gz IMUVVVNWFOFCPY-OAQYLSRUSA-N 1 0 474.399 4.486 50 0 JIAARO CCC[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)C[C@H](O)CN1CCOCC1 ZINC000036316066 569762123 /nfs/dbraw/zinc/76/21/23/569762123.db2.gz BNRXGQQINYZXKV-XMMPIXPASA-N 1 0 478.637 4.093 50 0 JIAARO Cc1nc(C)c(Cc2ccc(Cl)cc2)c(N2CC[NH+](C[C@H](O)Cc3ccccc3)CC2)n1 ZINC000036340264 569763815 /nfs/dbraw/zinc/76/38/15/569763815.db2.gz IVBOQRBICWLGAB-XMMPIXPASA-N 1 0 451.014 4.063 50 0 JIAARO CCC[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C[C@H](O)CN1CCOCC1 ZINC000036345935 569768553 /nfs/dbraw/zinc/76/85/53/569768553.db2.gz BPSHDKZHSCIZHW-RUZDIDTESA-N 1 0 478.637 4.187 50 0 JIAARO Cc1ccc(S(=O)(=O)Nc2ccccc2F)cc1C(=O)NCc1ccccc1C[NH+]1CCCC1 ZINC000036383610 569773838 /nfs/dbraw/zinc/77/38/38/569773838.db2.gz FPGVRZCYIBAODZ-UHFFFAOYSA-N 1 0 481.593 4.461 50 0 JIAARO C[C@@H]1CCCC[C@@H]1NC(=O)[C@]1(C)Cn2c3ccoc3cc2C(=O)N1CC[N@H+](C)C1CCCCC1 ZINC000037443421 569791062 /nfs/dbraw/zinc/79/10/62/569791062.db2.gz RMRXTYKQFSVLDO-NUANOYTQSA-N 1 0 468.642 4.408 50 0 JIAARO O=C(NC1CCN(c2ccccc2C(=O)N2CC[NH+](C3CCCC3)CC2)CC1)c1cccc(Cl)c1 ZINC000037525530 569793546 /nfs/dbraw/zinc/79/35/46/569793546.db2.gz AWCAVWREAKGDAX-UHFFFAOYSA-N 1 0 495.067 4.439 50 0 JIAARO CC[NH+]1CCN([C@H](c2cccc(Cl)c2)c2c(O)cc(C)n(Cc3ccccc3)c2=O)CC1 ZINC000038545795 569802539 /nfs/dbraw/zinc/80/25/39/569802539.db2.gz OQROXRHYXIZMSD-RUZDIDTESA-N 1 0 451.998 4.291 50 0 JIAARO CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCCC[N@@H+]3CCCC[C@H]3C)c2)cc1 ZINC000040112669 569816250 /nfs/dbraw/zinc/81/62/50/569816250.db2.gz QCMIMFPXCXYWLJ-HXUWFJFHSA-N 1 0 473.639 4.271 50 0 JIAARO CCOC(=O)C[C@@H](c1ccccc1)C1CC[NH+]([C@@H](C)C(=O)NCc2ccccc2OC)CC1 ZINC000040139326 569817725 /nfs/dbraw/zinc/81/77/25/569817725.db2.gz QDFRYGPFYNDKHG-RDPSFJRHSA-N 1 0 452.595 4.149 50 0 JIAARO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1csc(NC(=O)c2cccc(C(F)(F)F)c2)n1 ZINC000040355570 569824026 /nfs/dbraw/zinc/82/40/26/569824026.db2.gz HCPQJJMJAIAVFL-CQSZACIVSA-N 1 0 454.518 4.409 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O=C(C1CC[NH+](Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1)N1CCN(c2ccccc2)CC1 ZINC000020900722 195241361 /nfs/dbraw/zinc/24/13/61/195241361.db2.gz PMPHCGXWGWRVSJ-UHFFFAOYSA-N 1 0 494.643 4.224 50 0 JIAARO C[C@@H]1CCC[N@H+](Cc2cc(-c3ccc4c(c3)OCO4)ccc2OCC(=O)NCc2nccs2)C1 ZINC000020907089 195245323 /nfs/dbraw/zinc/24/53/23/195245323.db2.gz SIFPOBOIYSBXLV-GOSISDBHSA-N 1 0 479.602 4.466 50 0 JIAARO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc(CN2c3cc(-c4ccccc4)nn3CCC2=O)cc1 ZINC000020938629 195254321 /nfs/dbraw/zinc/25/43/21/195254321.db2.gz SPRFGHHQEUKOPP-JOCHJYFZSA-N 1 0 485.632 4.481 50 0 JIAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)c1ccc(NC(=O)N2CCSc3nc(C)cc(C)c32)cc1 ZINC000020939441 195254619 /nfs/dbraw/zinc/25/46/19/195254619.db2.gz CQTLAUQZMGHYMN-HXUWFJFHSA-N 1 0 453.612 4.057 50 0 JIAARO O=S(=O)(NCC1CC[NH+](Cc2ccco2)CC1)c1ccc(-c2cc(C(F)(F)F)on2)s1 ZINC000020978159 195258361 /nfs/dbraw/zinc/25/83/61/195258361.db2.gz ATTGCDHSPDEXCS-UHFFFAOYSA-N 1 0 475.514 4.205 50 0 JIAARO 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Cc1ccccc1-c1ccc(C[N@H+]2CCc3nnc([C@@H](NC(=O)[C@H]4CCOC4)C(C)C)n3CC2)cc1 ZINC000020453610 525003972 /nfs/dbraw/zinc/00/39/72/525003972.db2.gz QZEATKBEPYJQJQ-IGKIAQTJSA-N 1 0 487.648 4.162 50 0 JIAARO COc1ccc2c(c1)-c1nc(-n3ncc(C(=O)N4CC[NH+](C5CCCC5)CC4)c3C3CC3)ncc1CC2 ZINC000014888932 525505753 /nfs/dbraw/zinc/50/57/53/525505753.db2.gz QBTGKMZUKJLTGE-UHFFFAOYSA-N 1 0 498.631 4.014 50 0 JIAARO COc1ccc2cc3n(c2c1)C[C@](C)(C(=O)NC1CCCCC1)N(CCC[NH+]1CCCCC1)C3=O ZINC000021856302 525644847 /nfs/dbraw/zinc/64/48/47/525644847.db2.gz JRVZZMKACBLMBH-MUUNZHRXSA-N 1 0 480.653 4.189 50 0 JIAARO Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000002450301 526220980 /nfs/dbraw/zinc/22/09/80/526220980.db2.gz SNKLAHRIDVWWMW-DOGKRZLPSA-N 1 0 470.356 4.041 50 0 JIAARO C[C@H]1CCCC[N@@H+]1CCCNC(=O)C1CCN(c2nccnc2Sc2ccccc2)CC1 ZINC000035461456 526246736 /nfs/dbraw/zinc/24/67/36/526246736.db2.gz QECKTAJZZFILIH-FQEVSTJZSA-N 1 0 453.656 4.225 50 0 JIAARO C[C@H]1CCCC[N@@H+]1CCN1C(=O)c2ccc(-c3ccco3)n2C[C@@]1(C)C(=O)NC1CCCCC1 ZINC000021863330 526248508 /nfs/dbraw/zinc/24/85/08/526248508.db2.gz HWKOGSBLMOVRER-DCFHFQCYSA-N 1 0 466.626 4.286 50 0 JIAARO Cc1ccc2[nH]c(N3CCC(C(=O)NCCC[NH+]4CCN(c5cc(C)ccc5C)CC4)CC3)nc2c1 ZINC000033070885 526252068 /nfs/dbraw/zinc/25/20/68/526252068.db2.gz OUZYWIHJGAPACV-UHFFFAOYSA-N 1 0 488.680 4.033 50 0 JIAARO Cc1ccc2[nH]c(N3CCC(C(=O)NCCC[N@@H+]4CCN(c5cccc(C)c5)[C@@H](C)C4)CC3)nc2c1 ZINC000033070890 526252143 /nfs/dbraw/zinc/25/21/43/526252143.db2.gz IIZTXPFLRFFTJM-QHCPKHFHSA-N 1 0 488.680 4.113 50 0 JIAARO Cc1nn(CCCC(=O)N2CC[NH+](C3CCCCC3)CC2)c(=O)c2c3ccccc3sc21 ZINC000020467087 526278747 /nfs/dbraw/zinc/27/87/47/526278747.db2.gz IOWSFEBNQHLUQN-UHFFFAOYSA-N 1 0 452.624 4.177 50 0 JIAARO O=C(c1cc(Cl)cc(Cl)c1)N1CCC([NH+]2CCC(C(=O)N3CCCCC3)CC2)CC1 ZINC000034912204 526608012 /nfs/dbraw/zinc/60/80/12/526608012.db2.gz AOAGDEMGDYAWMF-UHFFFAOYSA-N 1 0 452.426 4.323 50 0 JIAARO Cc1oc2ncn(CC(C)C)c(=O)c2c1C(=O)NCC1CC[NH+](Cc2cc(C)ccc2C)CC1 ZINC000065329752 526792660 /nfs/dbraw/zinc/79/26/60/526792660.db2.gz ZDRIIWYKZJGUNC-UHFFFAOYSA-N 1 0 464.610 4.213 50 0 JIAARO O=C(c1cnn(-c2nccc(-c3ccccc3F)n2)c1C1CC1)N1CC[NH+](C2CCCCC2)CC1 ZINC000014993712 526888579 /nfs/dbraw/zinc/88/85/79/526888579.db2.gz FYJBYDUYBVDTEY-UHFFFAOYSA-N 1 0 474.584 4.436 50 0 JIAARO O=C(Cc1ccc(N2CCC([NH2+]CCc3nc(-c4ccccc4)n[nH]3)CC2)cc1)NCc1ccccc1 ZINC000014882944 527235676 /nfs/dbraw/zinc/23/56/76/527235676.db2.gz PFSAVFICMNHYEY-UHFFFAOYSA-N 1 0 494.643 4.132 50 0 JIAARO OCc1ccc(CN2CCOc3ccc(C[NH+]4CCC(OCc5ccccc5)CC4)cc3C2)o1 ZINC000012244004 527631246 /nfs/dbraw/zinc/63/12/46/527631246.db2.gz GSAFOVVVXZZIOI-UHFFFAOYSA-N 1 0 462.590 4.348 50 0 JIAARO Cc1nn(C)cc1C[NH+]1CCC([C@H](Cc2ccccc2)N(C(=O)c2ccccn2)C2CC2)CC1 ZINC000012245196 527692341 /nfs/dbraw/zinc/69/23/41/527692341.db2.gz AAFRKVDNVARRFP-MHZLTWQESA-N 1 0 457.622 4.252 50 0 JIAARO CCOc1cc2nc(-c3ccc(OC)c(OC)c3)nc(NCC[NH+](CC)CC)c2cc1OC 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ZINC000008868849 554762662 /nfs/dbraw/zinc/76/26/62/554762662.db2.gz LTXHXGNRGPNNSR-XMMPIXPASA-N 1 0 464.562 4.477 50 0 JIAARO C[N@H+](CCCNC(=O)c1ccc(CS(=O)(=O)Cc2cccc(Cl)c2)o1)C1CCCCC1 ZINC000008877293 554772552 /nfs/dbraw/zinc/77/25/52/554772552.db2.gz GNZFZPDNUVTKEJ-UHFFFAOYSA-N 1 0 467.031 4.432 50 0 JIAARO COc1cc(C[NH2+]Cc2ccc3c(c2)OCO3)cc(Br)c1OCc1cccnc1 ZINC000009096357 554894976 /nfs/dbraw/zinc/89/49/76/554894976.db2.gz UMUMRQFXAPQWAT-UHFFFAOYSA-N 1 0 457.324 4.450 50 0 JIAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)c1ccc(-c2nc(CS(=O)(=O)c3ccc(C)cc3)c(C)o2)cc1 ZINC000009212132 554982739 /nfs/dbraw/zinc/98/27/39/554982739.db2.gz HOBQHZSUGLUZRW-JOCHJYFZSA-N 1 0 481.618 4.146 50 0 JIAARO O=C(NCCc1ccccc1)C1CC[NH+](Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1 ZINC000009251628 555026091 /nfs/dbraw/zinc/02/60/91/555026091.db2.gz CEQPORLTBSIKAH-UHFFFAOYSA-N 1 0 453.590 4.234 50 0 JIAARO Cc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2CC(c3cccs3)=NN2C(=O)C[NH2+]CCO)cc1 ZINC000009260597 555035308 /nfs/dbraw/zinc/03/53/08/555035308.db2.gz LVZYWKQIUKJRFJ-DEOSSOPVSA-N 1 0 485.613 4.169 50 0 JIAARO COc1ccc(-c2onc(C)c2C)cc1S(=O)(=O)NCc1ccc(C[NH+]2CCCCCC2)o1 ZINC000009269280 555044229 /nfs/dbraw/zinc/04/42/29/555044229.db2.gz MQDVWSQVKHFLAH-UHFFFAOYSA-N 1 0 473.595 4.415 50 0 JIAARO O=C(CCC(=O)N1CCOc2ccc(Cl)cc21)NCCC[NH+]1CCC(Cc2ccccc2)CC1 ZINC000009286905 555060453 /nfs/dbraw/zinc/06/04/53/555060453.db2.gz KQWMLSKVICKNJX-UHFFFAOYSA-N 1 0 484.040 4.307 50 0 JIAARO COC(=O)c1cccc(OC[C@@H](O)C[NH2+]C[C@@H](c2c[nH]c3ccccc32)c2ccc(OC)cc2)c1 ZINC000009396643 555158765 /nfs/dbraw/zinc/15/87/65/555158765.db2.gz VJXRGCWSYCDXAG-SQJMNOBHSA-N 1 0 474.557 4.125 50 0 JIAARO O=C(Cn1nc(-c2ccccc2)c2ccccc21)NCCCN1CCC([NH+]2CCCCC2)CC1 ZINC000013369590 555391483 /nfs/dbraw/zinc/39/14/83/555391483.db2.gz CDFVESSQZRMDIG-UHFFFAOYSA-N 1 0 459.638 4.160 50 0 JIAARO C[NH+](C)CCCN(C(=O)CCS(=O)(=O)c1ccc(F)cc1)c1nc2c(cccc2Cl)s1 ZINC000009707961 555432070 /nfs/dbraw/zinc/43/20/70/555432070.db2.gz 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486.996 4.233 50 0 JIAARO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)CSc1nc2nc(C)c(Cc3ccccc3)c(C)n2n1 ZINC000009841310 555544263 /nfs/dbraw/zinc/54/42/63/555544263.db2.gz HDDRMYWFMWAQAN-QFIPXVFZSA-N 1 0 480.682 4.195 50 0 JIAARO CCOC(=O)c1ccc(N2C(=O)C3=C(C(c4ccc(Cl)cc4)=[NH+]CCN3)[C@H]2c2ccccn2)cc1 ZINC000019932058 555549438 /nfs/dbraw/zinc/54/94/38/555549438.db2.gz BEPWUOYQNCUCDR-RUZDIDTESA-N 1 0 486.959 4.346 50 0 JIAARO O=C(NCCC[NH+]1CCC(Cc2ccccc2)CC1)c1ccc2c(c1)nc1n(c2=O)CCCCC1 ZINC000009857771 555558927 /nfs/dbraw/zinc/55/89/27/555558927.db2.gz QEGLHNDNSGXBCU-UHFFFAOYSA-N 1 0 472.633 4.198 50 0 JIAARO O=C(CC[C@H]1C[N@H+](Cc2ccccc2Cl)CC[C@H]1N1CCOCC1)N1CCc2ccccc2C1 ZINC000019954135 555570059 /nfs/dbraw/zinc/57/00/59/555570059.db2.gz FMULAFSFCCIKHF-AHKZPQOWSA-N 1 0 482.068 4.228 50 0 JIAARO CC[NH+](CC)CCn1c2ccccc2n(C[C@H](O)COc2ccc(Cl)cc2Cl)c1=N ZINC000020081103 555630275 /nfs/dbraw/zinc/63/02/75/555630275.db2.gz CPQPZEJHVYXXIM-KRWDZBQOSA-N 1 0 451.398 4.011 50 0 JIAARO CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)[NH+]2CCC(c3c[nH]c4ccccc43)CC2)cc1 ZINC000010140897 555636526 /nfs/dbraw/zinc/63/65/26/555636526.db2.gz ZUPJRYIPNWWPHM-SFHVURJKSA-N 1 0 468.623 4.061 50 0 JIAARO C[C@H]1CCC[N@H+](CCCNC(=O)[C@]2(O)c3ccccc3NC(=O)N2c2ccc(Cl)c(Cl)c2)C1 ZINC000020112375 555649966 /nfs/dbraw/zinc/64/99/66/555649966.db2.gz WZDQLFMAWDYZPE-UPCLLVRISA-N 1 0 491.419 4.429 50 0 JIAARO CC[NH+]1CCN(c2cc(C)c3cc(NC(=O)CCC(=O)N[C@@H]4CCC[C@@H](C)[C@@H]4C)ccc3n2)CC1 ZINC000020136386 555660719 /nfs/dbraw/zinc/66/07/19/555660719.db2.gz UZVGPPXCNJIWTM-NHCICSSKSA-N 1 0 479.669 4.345 50 0 JIAARO Cc1cc(N2CC[NH+](C)CC2)nc2ccc(NC(=S)N3CCN(c4ccc(Cl)cc4)CC3)cc12 ZINC000020153837 555673434 /nfs/dbraw/zinc/67/34/34/555673434.db2.gz BAKZTTDIRWYHRG-UHFFFAOYSA-N 1 0 495.096 4.467 50 0 JIAARO O=C(NCCC[NH+]1CCC(Cc2ccccc2)CC1)c1nnc(Cc2ccccc2Cl)o1 ZINC000020177390 555683099 /nfs/dbraw/zinc/68/30/99/555683099.db2.gz DHPCGVLJRVQLSD-UHFFFAOYSA-N 1 0 452.986 4.388 50 0 JIAARO COc1ccc(-c2nn(C)c3sc(C(=O)NCCC[N@H+]4C[C@H](C)C[C@H](C)C4)cc23)cc1OC ZINC000020233678 555724603 /nfs/dbraw/zinc/72/46/03/555724603.db2.gz JBSBQTNYEORTIT-CALCHBBNSA-N 1 0 470.639 4.417 50 0 JIAARO CC[C@H](C)[N@H+](CCNC(=O)CS(=O)(=O)Cc1nc(-c2ccc(C)cc2)oc1C)C1CCCCC1 ZINC000020241886 555737991 /nfs/dbraw/zinc/73/79/91/555737991.db2.gz ZRGGZJNSVZTRLT-FQEVSTJZSA-N 1 0 489.682 4.423 50 0 JIAARO Cn1cc(C[N@H+](C)Cc2ccc(OC3CCN(C(=O)/C=C/c4cccs4)CC3)cc2)cn1 ZINC000020271779 555749009 /nfs/dbraw/zinc/74/90/09/555749009.db2.gz ZGFYBESDBBGSIK-MDZDMXLPSA-N 1 0 450.608 4.197 50 0 JIAARO CCn1c(SCC(=O)NC2CC[NH+](Cc3ccccc3)CC2)nc2sc3c(c2c1=O)CCCC3 ZINC000011219178 555767631 /nfs/dbraw/zinc/76/76/31/555767631.db2.gz HBQMAWQXIUONCF-UHFFFAOYSA-N 1 0 496.702 4.230 50 0 JIAARO CC[C@H](C)n1c(SCC(=O)NC2CC[NH+](CC)CC2)nc2sc3c(c2c1=O)CCCCC3 ZINC000011501942 555784839 /nfs/dbraw/zinc/78/48/39/555784839.db2.gz XEEIEALBWNTWES-INIZCTEOSA-N 1 0 476.712 4.391 50 0 JIAARO CC[NH+](CC)CCn1c2ccccc2nc1NC(=O)CNC(=O)c1ccc(Cl)cc1Cl ZINC000011557462 555787244 /nfs/dbraw/zinc/78/72/44/555787244.db2.gz UOXDXQCYSVGCTQ-UHFFFAOYSA-N 1 0 462.381 4.053 50 0 JIAARO CC[NH+](CC)CCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@H]1c1cc(OC)ccc1OC ZINC000011614764 555791697 /nfs/dbraw/zinc/79/16/97/555791697.db2.gz SOVAYXKCVLVJPX-HSZRJFAPSA-N 1 0 450.535 4.006 50 0 JIAARO O=C(NCC1CC[NH+](Cc2ccc(F)cc2)CC1)[C@@H](Cc1ccccc1)N1Cc2ccccc2C1=O ZINC000020531277 555798792 /nfs/dbraw/zinc/79/87/92/555798792.db2.gz ZPBIDXBTCALCJI-MUUNZHRXSA-N 1 0 485.603 4.421 50 0 JIAARO Cc1nc(C)c(C(=O)N2CCc3c(cc(-c4cccc(F)c4)c(=O)n3CC[NH+]3CCCCC3)C2)s1 ZINC000014533581 555822004 /nfs/dbraw/zinc/82/20/04/555822004.db2.gz REHLJLPOYQOXNI-UHFFFAOYSA-N 1 0 494.636 4.412 50 0 JIAARO CN(Cc1ccccc1)C(=O)c1nn(C)c2c1C[C@@H]([NH2+]Cc1cccc(OC(F)(F)F)c1)CC2 ZINC000014536934 555826368 /nfs/dbraw/zinc/82/63/68/555826368.db2.gz OUCXBAZYSRWPHL-IBGZPJMESA-N 1 0 472.511 4.238 50 0 JIAARO COc1cc(C[NH+]2CCC([C@]3(Cc4ccccc4Cl)NC(=O)N(CC4CC4)C3=O)CC2)ccc1O ZINC000014999544 555843981 /nfs/dbraw/zinc/84/39/81/555843981.db2.gz QMCOLHJFNPBCQK-MHZLTWQESA-N 1 0 498.023 4.210 50 0 JIAARO COc1cccc(C[N@H+]2CCc3nnc([C@H](CC(C)C)NC(=O)c4cc(C)cc(C)c4)n3CC2)c1 ZINC000012037806 555891038 /nfs/dbraw/zinc/89/10/38/555891038.db2.gz HOCROXDBMSALBJ-VWLOTQADSA-N 1 0 475.637 4.479 50 0 JIAARO CC1=C(CC[NH+]2CCN(c3cccc4c3C(=O)N(CCn3cccn3)C4=O)CC2)C(C)(C)CCC1 ZINC000012098673 555905764 /nfs/dbraw/zinc/90/57/64/555905764.db2.gz HYPFRFJQENUJRC-UHFFFAOYSA-N 1 0 475.637 4.218 50 0 JIAARO O=C(c1cc(F)c(F)cc1F)N1CCOc2ccc(C[NH+]3CCN(c4ccccc4)CC3)cc2C1 ZINC000012152460 555926321 /nfs/dbraw/zinc/92/63/21/555926321.db2.gz VUSSGOVCVMPSQE-UHFFFAOYSA-N 1 0 481.518 4.461 50 0 JIAARO CCOC(=O)N1CCC([N@@H+]2CCC[C@@H](c3nc(SCc4cccnc4)ncc3C)C2)CC1 ZINC000012161035 555931034 /nfs/dbraw/zinc/93/10/34/555931034.db2.gz YBZJXMZQOXNLMP-HXUWFJFHSA-N 1 0 455.628 4.273 50 0 JIAARO CSc1ccc(C[C@@]2(CCC(=O)NC3CC[NH+](Cc4ccccc4)CC3)CCC(=O)N2)cc1 ZINC000012165438 555932833 /nfs/dbraw/zinc/93/28/33/555932833.db2.gz DPUPXCPOZQEMMY-HHHXNRCGSA-N 1 0 465.663 4.161 50 0 JIAARO C[C@@]1(C(=O)NC2CCCCCC2)Cn2c3ccoc3cc2C(=O)N1CC[NH+]1CCCCCC1 ZINC000015675867 555934805 /nfs/dbraw/zinc/93/48/05/555934805.db2.gz ALIALZITEIQXNM-SANMLTNESA-N 1 0 454.615 4.164 50 0 JIAARO O=C(CCCN1C(=O)[C@@H](c2ccccc2)Oc2cccnc21)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000015677926 555942124 /nfs/dbraw/zinc/94/21/24/555942124.db2.gz ZVBBFILPFBGVCC-HHHXNRCGSA-N 1 0 484.600 4.109 50 0 JIAARO O=S1(=O)CC[C@H](C[NH2+]Cc2cc3ccc(F)cc3nc2OCCSc2ccccc2)C1 ZINC000012242883 555945876 /nfs/dbraw/zinc/94/58/76/555945876.db2.gz YNJNLORIFQFZIX-QGZVFWFLSA-N 1 0 460.596 4.069 50 0 JIAARO Cc1ccc(C)c(C[NH+]2CCN(c3cccc4c3C(=O)N([C@@H](C)c3nccs3)C4=O)CC2)c1 ZINC000012243149 555946368 /nfs/dbraw/zinc/94/63/68/555946368.db2.gz GGJXQUHCARVNCY-IBGZPJMESA-N 1 0 460.603 4.439 50 0 JIAARO O=S(=O)(Nc1ccc(N2CCC([NH2+]CC[C@@H]3COc4ccccc4O3)CC2)cc1)c1ccccc1 ZINC000012243291 555946684 /nfs/dbraw/zinc/94/66/84/555946684.db2.gz CDQVWPDNBGHELC-XMMPIXPASA-N 1 0 493.629 4.276 50 0 JIAARO Cc1c(Cl)cccc1-n1ncc(C(=O)N2CCN(c3ccccc3F)CC2)c1C1CC[NH2+]CC1 ZINC000015727100 555966298 /nfs/dbraw/zinc/96/62/98/555966298.db2.gz SFTPLPSDTRRRAM-UHFFFAOYSA-N 1 0 482.003 4.403 50 0 JIAARO Cc1cc(C)n(Cc2c(C)onc2C(=O)NCC2CC[NH+](Cc3ccc(Cl)cc3)CC2)n1 ZINC000015736231 555983027 /nfs/dbraw/zinc/98/30/27/555983027.db2.gz QFJZCJXGQOFCNS-UHFFFAOYSA-N 1 0 455.990 4.140 50 0 JIAARO CCOc1ccc(N2C(=O)C[C@@H](N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)C2=O)cc1 ZINC000022972210 555994083 /nfs/dbraw/zinc/99/40/83/555994083.db2.gz JIGGAPNMGPXWLO-AREMUKBSSA-N 1 0 469.585 4.124 50 0 JIAARO Cc1nn(-c2ccccc2)c2sc(C(=O)NCCC[NH+]3CCN(c4ccccc4)CC3)cc12 ZINC000015821588 556010192 /nfs/dbraw/zinc/01/01/92/556010192.db2.gz PCUGEXXIIPZXBQ-UHFFFAOYSA-N 1 0 459.619 4.338 50 0 JIAARO COCc1ccc(C(=O)N[C@H](CC(C)C)c2nnc3n2CC[N@@H+](Cc2cc(C)ccc2C)CC3)o1 ZINC000023130164 556019328 /nfs/dbraw/zinc/01/93/28/556019328.db2.gz VIYNYIAOUSJCRR-HSZRJFAPSA-N 1 0 479.625 4.210 50 0 JIAARO O=C(c1ccc(-c2ccc(S(=O)(=O)N3CCCC3)s2)cc1)N1CCC([NH+]2CCCCC2)CC1 ZINC000015868745 556046418 /nfs/dbraw/zinc/04/64/18/556046418.db2.gz FZPMRINVEWDWBC-UHFFFAOYSA-N 1 0 487.691 4.290 50 0 JIAARO O=C(NC[C@@H](c1ccccc1)[NH+]1CCCC1)c1ccc2c(c1)[nH]c(=S)n(-c1ccc(F)cc1)c2=O ZINC000023739076 556086902 /nfs/dbraw/zinc/08/69/02/556086902.db2.gz RNGQCMJRHWYUHT-DEOSSOPVSA-N 1 0 488.588 4.380 50 0 JIAARO Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000016001223 556106335 /nfs/dbraw/zinc/10/63/35/556106335.db2.gz UGKUDNJFAPISPO-UAKAABGRSA-N 1 0 470.356 4.041 50 0 JIAARO C[C@H]([NH2+]Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)C(=O)N1CC(=O)Nc2ccccc21 ZINC000023983657 556111782 /nfs/dbraw/zinc/11/17/82/556111782.db2.gz ROXQXIKYCPZGET-SFHVURJKSA-N 1 0 469.520 4.142 50 0 JIAARO C[NH+](C)[C@@H](CNC(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccccc1 ZINC000012921128 556139723 /nfs/dbraw/zinc/13/97/23/556139723.db2.gz PSRUNSSGEZURPV-IBGZPJMESA-N 1 0 454.924 4.389 50 0 JIAARO COc1ccc([C@@H](CNC(=O)CCn2cnc3scc(-c4ccc(C)cc4)c3c2=O)[NH+](C)C)cc1 ZINC000012925261 556143298 /nfs/dbraw/zinc/14/32/98/556143298.db2.gz GAWGLMUNAHCQRD-HSZRJFAPSA-N 1 0 490.629 4.251 50 0 JIAARO COc1cccc([C@H](CNC(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)[NH+]2CCCC2)c1 ZINC000024925079 556163800 /nfs/dbraw/zinc/16/38/00/556163800.db2.gz BTURJIRGMYLQEP-FQEVSTJZSA-N 1 0 494.642 4.148 50 0 JIAARO C[N@H+](CC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)[C@H]1CCc2ccccc21 ZINC000024977093 556167142 /nfs/dbraw/zinc/16/71/42/556167142.db2.gz SRUVAARHALQAJY-QHCPKHFHSA-N 1 0 476.042 4.463 50 0 JIAARO [NH2+]=C1Nc2nc3ccccc3n2[C@H](c2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)N1 ZINC000025436810 556215622 /nfs/dbraw/zinc/21/56/22/556215622.db2.gz FGYQUCMLMHNYDR-XMMPIXPASA-N 1 0 473.496 4.092 50 0 JIAARO COc1ccccc1[C@H](CNC(=O)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(C)C)[NH+]1CCCC1 ZINC000027571089 556298518 /nfs/dbraw/zinc/29/85/18/556298518.db2.gz PVERPYPGUSAQLE-ZMBOMQSUSA-N 1 0 481.681 4.306 50 0 JIAARO Cc1cc(=O)oc2cc(OCc3ccc(C(=O)N4CCC[N@H+](C[C@H]5CCCO5)CC4)cc3)ccc12 ZINC000032809835 556499629 /nfs/dbraw/zinc/49/96/29/556499629.db2.gz RVJJUIHDHJOVNA-XMMPIXPASA-N 1 0 476.573 4.007 50 0 JIAARO Cc1cccc(N2CC[N@@H+](CCCNC(=O)c3noc4c3COc3ccc(C)cc3-4)C[C@H]2C)c1 ZINC000032920487 556541004 /nfs/dbraw/zinc/54/10/04/556541004.db2.gz ITQMSZKJEKNEDI-HXUWFJFHSA-N 1 0 460.578 4.181 50 0 JIAARO O=C(NCCCN1CCC([NH+]2CCCCC2)CC1)c1c2ccccc2nnc1-c1ccccc1 ZINC000032953198 556568425 /nfs/dbraw/zinc/56/84/25/556568425.db2.gz GCAOADNIQBEKNT-UHFFFAOYSA-N 1 0 457.622 4.367 50 0 JIAARO COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)NC[C@@H](c2ccc(OC)cc2)[NH+](C)C)cc1 ZINC000008825731 562954921 /nfs/dbraw/zinc/95/49/21/562954921.db2.gz SZRWUQVACAZGHO-HYSUNIORSA-N 1 0 473.573 4.388 50 0 JIAARO CSCC[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)NC[C@@H](c1cccs1)[NH+](C)C ZINC000032970893 563110021 /nfs/dbraw/zinc/11/00/21/563110021.db2.gz RBJXPZIEQISQNG-IRXDYDNUSA-N 1 0 474.479 4.326 50 0 JIAARO CCc1ccc2c(c1)[C@]1(C(=O)N2)[N@@H+]2CCC[C@H]2[C@@H](C(=O)c2ccc(F)cc2)[C@]12C(=O)Nc1ccccc12 ZINC000057105255 569594395 /nfs/dbraw/zinc/59/43/95/569594395.db2.gz SZNYFDWSZUEBPP-DARZMLDPSA-N 1 0 495.554 4.403 50 0 JIAARO Cc1cccc(OCC(=O)Nc2ccc3c(c2)nc(CC[NH+]2CCN(c4ccccc4)CC2)n3C)c1 ZINC000057264357 569595179 /nfs/dbraw/zinc/59/51/79/569595179.db2.gz BNWPCTTZNDPBSB-UHFFFAOYSA-N 1 0 483.616 4.264 50 0 JIAARO CCOc1ccc(NC(=O)C[NH2+][C@@H](C)c2cccc3ccccc32)cc1S(=O)(=O)N1CCCC1 ZINC000057290276 569595799 /nfs/dbraw/zinc/59/57/99/569595799.db2.gz XKVARVVHFDMKQJ-IBGZPJMESA-N 1 0 481.618 4.312 50 0 JIAARO CCOC(=O)C1CCN(c2ccccc2C[NH+]2CCN(c3ccccc3OCC)CC2)CC1 ZINC000061963382 569609608 /nfs/dbraw/zinc/60/96/08/569609608.db2.gz SWZPXXAWCPNOPJ-UHFFFAOYSA-N 1 0 451.611 4.187 50 0 JIAARO CCN(CC)S(=O)(=O)c1ccc(NC(=O)C[NH2+]C2(c3cccc(Br)c3)CCC2)cc1 ZINC000062592065 569612650 /nfs/dbraw/zinc/61/26/50/569612650.db2.gz ZSEDTLHSJRBRHM-UHFFFAOYSA-N 1 0 494.455 4.087 50 0 JIAARO CC[NH+](CC)CCCNC(=O)CN(C)c1nn2c(nc(-c3ccc(C)cc3)c2NC(C)(C)C)s1 ZINC000064703992 569624649 /nfs/dbraw/zinc/62/46/49/569624649.db2.gz YTZOBRKTBWBOOY-UHFFFAOYSA-N 1 0 485.702 4.261 50 0 JIAARO C[C@H]1CCC[N@H+](CCCNC(=O)CCCn2c(=O)c3cccn3c3ccc(Br)cc32)C1 ZINC000033332058 569624694 /nfs/dbraw/zinc/62/46/94/569624694.db2.gz ZSNXMBVXUDOFES-SFHVURJKSA-N 1 0 487.442 4.035 50 0 JIAARO CC(C)(C)[NH2+]C[C@@H](O)Oc1c2sc3nc4n(c(=O)c3c2ccc1Br)CCCCC4 ZINC000033537851 569627570 /nfs/dbraw/zinc/62/75/70/569627570.db2.gz LPQGSSAPYLCCSS-HNNXBMFYSA-N 1 0 480.428 4.185 50 0 JIAARO CC[NH+](CC)CCNC(=O)[C@@H]1CCCN(c2ccc(Sc3ccc(Br)cc3)nn2)C1 ZINC000064860273 569639531 /nfs/dbraw/zinc/63/95/31/569639531.db2.gz BKDOYRBPPVRPFD-QGZVFWFLSA-N 1 0 492.487 4.065 50 0 JIAARO O=C(Cc1ccc(N(Cc2ccc(F)cc2)C(=O)c2ccco2)cc1)NCC[NH+]1CCCCC1 ZINC000034679680 569642718 /nfs/dbraw/zinc/64/27/18/569642718.db2.gz WMYLJCRZIBUHLH-UHFFFAOYSA-N 1 0 463.553 4.410 50 0 JIAARO CC[C@H](Oc1ccc2c(c1)[C@H](c1ccc(C)cc1)N(C(=O)C1CCCC1)CC2)C(=O)NCC[NH+](C)C ZINC000034686396 569645367 /nfs/dbraw/zinc/64/53/67/569645367.db2.gz GDEPGEHMZOFVDU-NSOVKSMOSA-N 1 0 491.676 4.495 50 0 JIAARO Cc1ccccc1[C@@H]1c2ccsc2CC[N@H+]1[C@@H](C)C(=O)N1CCN(C(=O)CC(C)(C)C)CC1 ZINC000034830326 569663845 /nfs/dbraw/zinc/66/38/45/569663845.db2.gz JQICXOFZQSMVNL-NBGIEHNGSA-N 1 0 467.679 4.500 50 0 JIAARO CCCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CC[NH+](CC)CC1)C(=O)C1CCCC1 ZINC000034835529 569665127 /nfs/dbraw/zinc/66/51/27/569665127.db2.gz FPSUFJWOMOJALD-UHFFFAOYSA-N 1 0 455.622 4.391 50 0 JIAARO Cc1ccc(S(=O)(=O)n2ccc3c2ncnc3N(C)[C@H]2C[N@@H+](Cc3ccccc3)CC[C@H]2C)cc1 ZINC000034850199 569667121 /nfs/dbraw/zinc/66/71/21/569667121.db2.gz GWMBPMUFLFJILW-BWKNWUBXSA-N 1 0 489.645 4.324 50 0 JIAARO COc1cccc(Nc2nc(-c3ccc(Cl)cc3)ncc2C(=O)NC2CC[NH+](C)CC2)c1 ZINC000034921896 569672599 /nfs/dbraw/zinc/67/25/99/569672599.db2.gz COTJXRXWTXXWPL-UHFFFAOYSA-N 1 0 451.958 4.373 50 0 JIAARO CC(C)N(C[C@@H]1CCCN(C(=O)NC[C@H](c2ccco2)[NH+]2CCCC2)C1)C(=O)OC(C)(C)C ZINC000065549525 569675766 /nfs/dbraw/zinc/67/57/66/569675766.db2.gz USQUOAVXFJGTHK-NHCUHLMSSA-N 1 0 462.635 4.484 50 0 JIAARO COc1ccc(NC(=O)CSC2=NC3(CC[NH+](C)CC3)N=C2c2ccc(Cl)cc2)cc1OC ZINC000035372904 569683265 /nfs/dbraw/zinc/68/32/65/569683265.db2.gz UTUVWLZYQPCRGW-UHFFFAOYSA-N 1 0 487.025 4.352 50 0 JIAARO COc1ccc(C2=NC3(CC[NH+](C)CC3)N=C2SCC(=O)Nc2ccc(OC)c(Cl)c2)cc1 ZINC000035372928 569683417 /nfs/dbraw/zinc/68/34/17/569683417.db2.gz LQFDAMHEBNJHJV-UHFFFAOYSA-N 1 0 487.025 4.352 50 0 JIAARO Cc1cccc2c1NC(=O)[C@]21[C@H](C(=O)c2ccccc2)[C@]2(c3ccccc3NC2=O)[C@H]2CCC[N@@H+]21 ZINC000035374515 569684140 /nfs/dbraw/zinc/68/41/40/569684140.db2.gz NEPASYFAGKCLAO-LKFSIGMXSA-N 1 0 463.537 4.010 50 0 JIAARO Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(c2cc(N3CCCCC3)[nH+]c(C)n2)CC1 ZINC000067604937 569688715 /nfs/dbraw/zinc/68/87/15/569688715.db2.gz ZFMHSAHIRZXMKC-UHFFFAOYSA-N 1 0 481.000 4.355 50 0 JIAARO O=C(c1cc(Cc2ccccc2)ccc1O)N1CCC[C@H](C[NH+]2CCN(c3ccccn3)CC2)C1 ZINC000070009424 569694786 /nfs/dbraw/zinc/69/47/86/569694786.db2.gz OVYQQIBBCLHXEA-RUZDIDTESA-N 1 0 470.617 4.052 50 0 JIAARO Cc1nc(N2CCN(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)cc(N2CCCC2)[nH+]1 ZINC000072139204 569699730 /nfs/dbraw/zinc/69/97/30/569699730.db2.gz MKGCERFCWQEVIU-UHFFFAOYSA-N 1 0 468.911 4.412 50 0 JIAARO CCOC(=O)CCN(C[C@H]1CCC[N@@H+]1CC)C(=O)/C=C\c1ccc(OCc2csc(C)n2)cc1 ZINC000098009195 569749560 /nfs/dbraw/zinc/74/95/60/569749560.db2.gz BXSIMFAFTDQNNK-JGDYFIEFSA-N 1 0 485.650 4.310 50 0 JIAARO Cc1nc(C)c(Cc2ccccc2Cl)c(N2CC[NH+](C[C@@H](O)Cc3ccccc3)CC2)n1 ZINC000036340213 569763775 /nfs/dbraw/zinc/76/37/75/569763775.db2.gz OXCDQZMECXNRDP-QHCPKHFHSA-N 1 0 451.014 4.063 50 0 JIAARO COc1ccc(C2=NN(C(=O)C[NH+]3CCC(C)CC3)[C@@H](c3ccccc3OC)C2)cc1OC ZINC000036345310 569767898 /nfs/dbraw/zinc/76/78/98/569767898.db2.gz OQDNOGHQRSSQJI-JOCHJYFZSA-N 1 0 451.567 4.122 50 0 JIAARO COc1cccc(Oc2c(CCC(=O)NCC[NH+]3CCCC3)c(C)nn2-c2ccc(F)cc2)c1 ZINC000037546742 569794290 /nfs/dbraw/zinc/79/42/90/569794290.db2.gz POQNISIAHFSGMD-UHFFFAOYSA-N 1 0 466.557 4.265 50 0 JIAARO CC[NH+](CC)Cc1cccc(CNC(=O)c2cccc(S(=O)(=O)Nc3ccc(OC)cc3)c2)c1 ZINC000040139150 569817600 /nfs/dbraw/zinc/81/76/00/569817600.db2.gz RCTIOYUEKZMIEB-UHFFFAOYSA-N 1 0 481.618 4.268 50 0 JIAARO C[C@@H]1[NH2+][C@@]2(c3ccccc3N(Cc3ccc(F)cc3)C2=O)[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12 ZINC000103013328 569831773 /nfs/dbraw/zinc/83/17/73/569831773.db2.gz RFOHBWLXJKQNSB-WGTRGBAJSA-N 1 0 489.934 4.019 50 0 JIAARO CC[C@@H](C)[N@H+](CCNC(=O)[C@H](C)n1c2ccccc2c2nc(=O)cc(C)n21)C1CCCCC1 ZINC000103704990 569837206 /nfs/dbraw/zinc/83/72/06/569837206.db2.gz HCQWBOBVHDCQMS-QUCCMNQESA-N 1 0 451.615 4.068 50 0 JIAARO O=C(NCC1CC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@H]12 ZINC000104915898 569846944 /nfs/dbraw/zinc/84/69/44/569846944.db2.gz ALJSKGSQXGYHJU-FYYLOGMGSA-N 1 0 461.503 4.234 50 0 JIAARO CC(C)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1)C[C@H](C)O ZINC000105002822 569849263 /nfs/dbraw/zinc/84/92/63/569849263.db2.gz GULHOFFKYJGVCM-LAUBAEHRSA-N 1 0 451.032 4.245 50 0 JIAARO Cc1ccccc1[C@H]1c2ccsc2CC[N@H+]1CCC(=O)N1CCN(C(=O)c2ccco2)[C@@H](C)C1 ZINC000105061725 569852710 /nfs/dbraw/zinc/85/27/10/569852710.db2.gz LWMHITUXBAWDED-FNZWTVRRSA-N 1 0 477.630 4.360 50 0 JIAARO Cc1oc(-c2ccc(Cl)cc2)nc1C[S@](=O)CC(=O)NCCC[NH+]1C[C@H](C)C[C@@H](C)C1 ZINC000169356517 569868241 /nfs/dbraw/zinc/86/82/41/569868241.db2.gz HVFPVNVZGVJZOV-VTGBYBNISA-N 1 0 466.047 4.036 50 0 JIAARO COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(F)cc3)C[C@@H]1[C@@H](C(=O)Nc1ccc(F)cc1)C2 ZINC000169677607 569868776 /nfs/dbraw/zinc/86/87/76/569868776.db2.gz UTYDTZKIBVFJKN-AZGAKELHSA-N 1 0 463.528 4.475 50 0 JIAARO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@H+](C[C@@H](O)COCc1ccc3c(c1)OCO3)CC2 ZINC000229652824 570040750 /nfs/dbraw/zinc/04/07/50/570040750.db2.gz UMLPUBLNBXHPFF-BCHFMIIMSA-N 1 0 483.586 4.019 50 0 JIAARO Cc1ccc(-c2nc3sc(N(C)CC(=O)NCC[N@H+]4CCCC[C@H]4C)nn3c2NC(C)(C)C)cc1 ZINC000230095859 570044868 /nfs/dbraw/zinc/04/48/68/570044868.db2.gz ZHUBADPNEHLKTL-LJQANCHMSA-N 1 0 497.713 4.403 50 0 JIAARO COc1ccc2[nH]cc([C@H](O)C[N@@H+]3CCc4ccccc4[C@H]3CN3C(=O)c4ccccc4C3=O)c2c1 ZINC000239439972 570052599 /nfs/dbraw/zinc/05/25/99/570052599.db2.gz ZZFLEMPMVQJSPH-KAYWLYCHSA-N 1 0 481.552 4.106 50 0 JIAARO NS(=O)(=O)c1ccc(CC[NH2+]Cc2cn(Cc3c(F)cccc3Cl)c3ccccc23)cc1 ZINC000247709482 570068832 /nfs/dbraw/zinc/06/88/32/570068832.db2.gz HTJOQLSMTHDJNL-UHFFFAOYSA-N 1 0 471.985 4.462 50 0 JIAARO Cn1c2ccccc2nc1C[N@@H+]1CCC[C@@H](C(=O)N2CCN(c3cc(Cl)ccc3Cl)CC2)C1 ZINC000248024699 570072836 /nfs/dbraw/zinc/07/28/36/570072836.db2.gz KTWUIJKHBSQYSS-GOSISDBHSA-N 1 0 486.447 4.441 50 0 JIAARO Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@H]2[C@H]2CCC[N@@H+]21 ZINC000252517132 570082988 /nfs/dbraw/zinc/08/29/88/570082988.db2.gz ANFRBLULAUNXFI-ZQDYSYBYSA-N 1 0 489.881 4.098 50 0 JIAARO COCCN1C(=O)c2ccccc2[C@H](C(=O)NCCC[NH+]2C[C@H](C)C[C@@H](C)C2)[C@H]1c1ccc(F)cc1 ZINC000253387504 570095420 /nfs/dbraw/zinc/09/54/20/570095420.db2.gz KVAOPTHHEFJMMN-VFOOCMBXSA-N 1 0 495.639 4.237 50 0 JIAARO Clc1ccc(Cn2nc(C[NH2+]CCCN3CCOCC3)c(-c3ccccc3)n2)c(Cl)c1 ZINC000261492569 570170060 /nfs/dbraw/zinc/17/00/60/570170060.db2.gz ZGLDTCXRLHERTL-UHFFFAOYSA-N 1 0 460.409 4.112 50 0 JIAARO O=C(Nc1nc2c(s1)C(=O)C[C@H](C(=O)NCC1([NH+]3CCCCC3)CCCC1)C2)c1cccs1 ZINC000299769773 570175640 /nfs/dbraw/zinc/17/56/40/570175640.db2.gz PZDBJNBUFFVOJU-MRXNPFEDSA-N 1 0 486.663 4.117 50 0 JIAARO CC(C)NC(=O)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)CN1C1CC[NH+](Cc2ccccc2)CC1 ZINC000299790764 570177058 /nfs/dbraw/zinc/17/70/58/570177058.db2.gz BRLSUTVLZPZNFE-DHLKQENFSA-N 1 0 477.678 4.287 50 0 JIAARO c1ccc(COCc2nnc(N3CC[NH+](Cc4ccccc4)CC3)n2CCOc2ccccc2)cc1 ZINC000408524850 570185689 /nfs/dbraw/zinc/18/56/89/570185689.db2.gz FKEQOIBGFVVVKN-UHFFFAOYSA-N 1 0 483.616 4.396 50 0 JIAARO O=C(NCc1ccc(F)cc1)[C@@H]1CCC[N@H+](Cc2cnn(-c3ccccc3)c2-n2cccc2)C1 ZINC000002960566 194181736 /nfs/dbraw/zinc/18/17/36/194181736.db2.gz ZRJGWLOAOYUAJA-JOCHJYFZSA-N 1 0 457.553 4.331 50 0 JIAARO COc1cccc([C@H](C[NH2+]C[C@@H](O)COc2ccccc2F)c2c[nH]c3ccccc32)c1OC ZINC000003350672 194295534 /nfs/dbraw/zinc/29/55/34/194295534.db2.gz CFZGTTLUZSLOAR-NQIIRXRSSA-N 1 0 464.537 4.486 50 0 JIAARO O=C(NCCC[NH+]1CCN(c2ccc(F)cc2)CC1)c1ccc2c(c1)nc1c(c2Cl)CCC1 ZINC000009858151 194998503 /nfs/dbraw/zinc/99/85/03/194998503.db2.gz KPSGHQXXDARLDM-UHFFFAOYSA-N 1 0 466.988 4.458 50 0 JIAARO Cc1ccc(-c2csc3ncn(CCC(=O)NC[C@H](Cc4ccccc4)[NH+](C)C)c(=O)c23)cc1 ZINC000009912755 195022395 /nfs/dbraw/zinc/02/23/95/195022395.db2.gz UNJMXGHCOBWOIT-QFIPXVFZSA-N 1 0 474.630 4.113 50 0 JIAARO COc1cccc([C@@H](CNC(=O)[C@@H](NC(=O)c2ccc(Cl)cc2)C(C)C)[NH+]2CCCC2)c1 ZINC000012729654 195098092 /nfs/dbraw/zinc/09/80/92/195098092.db2.gz GVTIRXCNVMOAQV-PKTZIBPZSA-N 1 0 458.002 4.056 50 0 JIAARO COc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)Nc3ccc(C)cc3)c2)[NH+]2CCCC2)cc1 ZINC000012729400 195098232 /nfs/dbraw/zinc/09/82/32/195098232.db2.gz GNYXYYOQGJAQLA-AREMUKBSSA-N 1 0 493.629 4.371 50 0 JIAARO COc1cc(C(=O)NC[C@@H](c2cccc(F)c2)[NH+](C)C)cc(OC)c1OCc1ccccc1 ZINC000012734985 195099959 /nfs/dbraw/zinc/09/99/59/195099959.db2.gz PHMPUDYNNBPHMO-QFIPXVFZSA-N 1 0 452.526 4.455 50 0 JIAARO COc1ccccc1CN1C[C@@H]2C[C@@H](C3=Cc4cc(Cl)ccc4OC3)[N@@H+]3CCC[C@@]23C1=O ZINC000012746828 195103132 /nfs/dbraw/zinc/10/31/32/195103132.db2.gz UAPZMSWKFPKQBF-YBXDKENTSA-N 1 0 450.966 4.390 50 0 JIAARO COc1ccccc1[C@H](CNC(=O)[C@H](NC(=O)c1ccc(Cl)cc1)C(C)C)[NH+]1CCCC1 ZINC000012768052 195115337 /nfs/dbraw/zinc/11/53/37/195115337.db2.gz BXEJYXVZHDFCMA-JTHBVZDNSA-N 1 0 458.002 4.056 50 0 JIAARO COc1cccc([C@H](CNC(=O)[C@@H](NC(=O)c2ccccc2Cl)C(C)C)[NH+]2CCCC2)c1 ZINC000012773139 195118940 /nfs/dbraw/zinc/11/89/40/195118940.db2.gz QGIXOLRKUIKOQO-GOTSBHOMSA-N 1 0 458.002 4.056 50 0 JIAARO COc1cccc(/C=C2/Sc3ccc(C(=O)NCC[N@@H+]4CCCC[C@H]4C)cc3NC2=O)c1 ZINC000020734336 195211811 /nfs/dbraw/zinc/21/18/11/195211811.db2.gz PSWXUBAJAKVGCX-HAFIMRKLSA-N 1 0 451.592 4.385 50 0 JIAARO O=C(NCCC[NH+]1CCC(Cc2ccccc2)CC1)c1cn2c3c(ccc(Cl)c3c1=O)OCC2 ZINC000020927005 195249394 /nfs/dbraw/zinc/24/93/94/195249394.db2.gz CIXISDYUOAXNGA-UHFFFAOYSA-N 1 0 480.008 4.122 50 0 JIAARO CC(C)NC(=O)[C@@H]1C[C@@H]([NH2+]C2CCN(Cc3ccccc3)CC2)CN1Cc1ccccc1Cl ZINC000020999865 195265828 /nfs/dbraw/zinc/26/58/28/195265828.db2.gz NJBASHYCXMZWLV-RSXGOPAZSA-N 1 0 469.073 4.062 50 0 JIAARO COc1ccc(-n2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)c2C2CC[NH2+]CC2)cc1 ZINC000021018020 195266961 /nfs/dbraw/zinc/26/69/61/195266961.db2.gz XIAYKPXJTBCIKG-UHFFFAOYSA-N 1 0 460.456 4.499 50 0 JIAARO COc1ccc2c(c1)CCc1c-2n[nH]c1C(=O)NCC1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000021018413 195267132 /nfs/dbraw/zinc/26/71/32/195267132.db2.gz RKDUPETVNSCQSP-UHFFFAOYSA-N 1 0 464.997 4.479 50 0 JIAARO C[C@@H]1C[C@@H](C)C[NH+](CCCNC(=O)c2cc3c(s2)-c2ccc(Cl)cc2S(=O)(=O)C3)C1 ZINC000021166675 195288792 /nfs/dbraw/zinc/28/87/92/195288792.db2.gz HHEKFEMUMSSHGT-HUUCEWRRSA-N 1 0 467.056 4.454 50 0 JIAARO Cc1ccc(Cl)cc1N1CC[NH+](CCCNC(=O)c2nnc(-c3cccc(Cl)c3)o2)CC1 ZINC000021366738 195300214 /nfs/dbraw/zinc/30/02/14/195300214.db2.gz RNRGRZXEXKDHQQ-UHFFFAOYSA-N 1 0 474.392 4.294 50 0 JIAARO CC[C@H](C[N@H+](C)Cc1ccccc1)NC(=O)c1ccc(Cn2c(=O)c3cccn3c3cccnc32)cc1 ZINC000021527898 195306308 /nfs/dbraw/zinc/30/63/08/195306308.db2.gz KBVNJAZTLQORHQ-RUZDIDTESA-N 1 0 493.611 4.338 50 0 JIAARO COc1cc(C(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4)CC3)cc2)cc2c1OCCO2 ZINC000058160773 195368984 /nfs/dbraw/zinc/36/89/84/195368984.db2.gz WGVZBOZVYOTYED-UHFFFAOYSA-N 1 0 459.546 4.041 50 0 JIAARO C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000058176641 195372095 /nfs/dbraw/zinc/37/20/95/195372095.db2.gz BNPXICWVBLDTIH-FQEVSTJZSA-N 1 0 477.008 4.419 50 0 JIAARO Cc1ccc(S(=O)(=O)N2c3ccccc3[C@@H](N3CC[NH+](C)CC3)/C2=C\COc2ccccc2)cc1 ZINC000102810327 130314322 /nfs/dbraw/zinc/31/43/22/130314322.db2.gz XSTOZHPYWKLDNT-FZLFTDMCSA-N 1 0 489.641 4.455 50 0 JIAARO CC(C)CNC(=O)c1cc2cc(C3(O)CC[NH+](Cc4ccc5nsnc5c4)CC3)ccc2o1 ZINC000014880367 519741583 /nfs/dbraw/zinc/74/15/83/519741583.db2.gz GIESTIZEVHYXBU-UHFFFAOYSA-N 1 0 464.591 4.307 50 0 JIAARO CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1C)C[C@@H](O)COC(C)(C)C ZINC000036309961 520317165 /nfs/dbraw/zinc/31/71/65/520317165.db2.gz XWJZIMQTDBEEQJ-IRLDBZIGSA-N 1 0 474.667 4.059 50 0 JIAARO CCCOc1ccc(CN(CCC[NH+](C)C)S(=O)(=O)c2cccc(C(C)=O)c2)cc1OCC ZINC000048339806 520344660 /nfs/dbraw/zinc/34/46/60/520344660.db2.gz CHZRBDDSVIVFRO-UHFFFAOYSA-N 1 0 476.639 4.219 50 0 JIAARO CC[NH+](CC)CCCN1C(=O)c2ccc(-c3ccco3)n2C[C@]1(C)C(=O)NC1CCCCC1 ZINC000021863237 520604164 /nfs/dbraw/zinc/60/41/64/520604164.db2.gz YBTROCGXCUWGPX-AREMUKBSSA-N 1 0 454.615 4.143 50 0 JIAARO CC1CCC(NC(=O)[C@]2(C)Cn3c4ccoc4cc3C(=O)N2CCC[NH+]2CCCCC2)CC1 ZINC000021811096 520951536 /nfs/dbraw/zinc/95/15/36/520951536.db2.gz VQSGKXQYOMYEEN-SALGDXJJSA-N 1 0 454.615 4.020 50 0 JIAARO CCC(=O)N[C@@H]1c2ccccc2C2(CC[NH+](C/C=C/c3ccc(O)c(OC)c3)CC2)[C@H]1OC ZINC000014988292 521182374 /nfs/dbraw/zinc/18/23/74/521182374.db2.gz MOLPXPQQLRNHOM-WLGYTFNTSA-N 1 0 450.579 4.044 50 0 JIAARO CCOC(=O)c1ccc(Cl)cc1N1CC[NH+](CCCNC(=S)Nc2ccc(C)cc2)CC1 ZINC000016399615 521480241 /nfs/dbraw/zinc/48/02/41/521480241.db2.gz UONKXYJCVQQLLZ-UHFFFAOYSA-N 1 0 475.058 4.324 50 0 JIAARO CCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CC[NH+](Cc1ccc(OC)c(OC)c1Cl)CC2 ZINC000014732036 521525230 /nfs/dbraw/zinc/52/52/30/521525230.db2.gz ZAGYUJHWSOEJSP-UHFFFAOYSA-N 1 0 498.023 4.143 50 0 JIAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)C[C@@H](O)COC(C)(C)C ZINC000036309498 521537164 /nfs/dbraw/zinc/53/71/64/521537164.db2.gz MSJYLCORJXSVBF-QPPBQGQZSA-N 1 0 488.694 4.449 50 0 JIAARO CCOC(=O)c1ncoc1-c1ccccc1C(=O)NCC[NH+]1CCC(Cc2ccccc2)CC1 ZINC000033131137 521600211 /nfs/dbraw/zinc/60/02/11/521600211.db2.gz NBTZATKKDSIODS-UHFFFAOYSA-N 1 0 461.562 4.203 50 0 JIAARO CCCn1c2ccccc2c2cnn(CC(=O)NCC3CC[NH+](Cc4ccc(C)cc4)CC3)c(=O)c21 ZINC000008591066 521637496 /nfs/dbraw/zinc/63/74/96/521637496.db2.gz DXRQGTONLZLUKD-UHFFFAOYSA-N 1 0 485.632 4.098 50 0 JIAARO CCCn1nc(C(=O)N2CCCC2)c2c1CC[C@H]([NH2+]Cc1cccc(OC(F)(F)F)c1)C2 ZINC000014741033 521664025 /nfs/dbraw/zinc/66/40/25/521664025.db2.gz PEEAWSCJCKWFFT-KRWDZBQOSA-N 1 0 450.505 4.075 50 0 JIAARO CCN1CCN(C(=O)c2ccc(N3CCC([NH+]4CCC(c5ccccc5)CC4)CC3)cc2)CC1 ZINC000012452841 521669539 /nfs/dbraw/zinc/66/95/39/521669539.db2.gz ZQXJNXRSVPMHHB-UHFFFAOYSA-N 1 0 460.666 4.313 50 0 JIAARO CC[NH+]1CCN(c2ccc(NC(=O)Cc3csc(COc4ccc(F)cc4)n3)cc2)CC1 ZINC000010895126 521698584 /nfs/dbraw/zinc/69/85/84/521698584.db2.gz WESBOQCGDKGTCY-UHFFFAOYSA-N 1 0 454.571 4.184 50 0 JIAARO CC[C@@H](C)[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1)C[C@H](O)COC ZINC000036306180 522094154 /nfs/dbraw/zinc/09/41/54/522094154.db2.gz NECKLZRDSAEBIE-CTNGQTDRSA-N 1 0 453.583 4.496 50 0 JIAARO COC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1)CC(C)C ZINC000036305985 522786113 /nfs/dbraw/zinc/78/61/13/522786113.db2.gz QYJBZIZIQZEJTL-OAQYLSRUSA-N 1 0 453.583 4.353 50 0 JIAARO COCc1c(C(=O)NCC2([NH+]3CCCCC3)CCCC2)cnn1-c1nccc(-c2cccs2)n1 ZINC000014996113 522899288 /nfs/dbraw/zinc/89/92/88/522899288.db2.gz QKJMMYBOMXQDCV-UHFFFAOYSA-N 1 0 480.638 4.066 50 0 JIAARO COCc1c(C(=O)NCC2([NH+]3CCCCC3)CCCC2)cnn1-c1ncc(C)c(-c2cccs2)n1 ZINC000014992295 522899340 /nfs/dbraw/zinc/89/93/40/522899340.db2.gz KCVKTNFCEHDYCU-UHFFFAOYSA-N 1 0 494.665 4.374 50 0 JIAARO COCCCN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CC[NH+]([C@H](C)CSC)CC2 ZINC000014740819 523288788 /nfs/dbraw/zinc/28/87/88/523288788.db2.gz IJNBIGCZNMEVHT-HXUWFJFHSA-N 1 0 469.651 4.227 50 0 JIAARO COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CC[NH+](Cc1cc3ccccc3o1)CC2 ZINC000014733144 523289428 /nfs/dbraw/zinc/28/94/28/523289428.db2.gz JYZBMJVUMWXJMS-UHFFFAOYSA-N 1 0 461.562 4.268 50 0 JIAARO COc1ccc(-c2onc(C)c2C)cc1S(=O)(=O)NCC1CC[NH+](Cc2ccccc2F)CC1 ZINC000008600327 523307041 /nfs/dbraw/zinc/30/70/41/523307041.db2.gz WPGLFFFLEPERBF-UHFFFAOYSA-N 1 0 487.597 4.297 50 0 JIAARO COc1ccc(-n2cc(C(=O)NCCC[N@H+](C)Cc3ccccc3)c3ccccc3c2=O)cc1 ZINC000020508776 523326736 /nfs/dbraw/zinc/32/67/36/523326736.db2.gz WSQZIIBODRMVSR-UHFFFAOYSA-N 1 0 455.558 4.251 50 0 JIAARO C[N@H+](Cc1ccccc1NCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)C1CCCCC1 ZINC000008897254 523379851 /nfs/dbraw/zinc/37/98/51/523379851.db2.gz GTGVFRNYWVQWLK-UHFFFAOYSA-N 1 0 484.666 4.286 50 0 JIAARO CC[C@@H]1C[N@H+](CCC(=O)NCc2csc(Cc3ccccc3)n2)Cc2cc(OC)ccc2O1 ZINC000012328648 523439939 /nfs/dbraw/zinc/43/99/39/523439939.db2.gz SBLGBVZTDISGFH-JOCHJYFZSA-N 1 0 465.619 4.422 50 0 JIAARO COCC[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1)C[C@H](O)COC(C)C ZINC000036306920 523735936 /nfs/dbraw/zinc/73/59/36/523735936.db2.gz AGLJKSJNWBYSEX-QFIPXVFZSA-N 1 0 471.573 4.253 50 0 JIAARO COc1ccc(C[NH+]2CCC(O)(c3ccc4oc(C(=O)NC[C@H]5CCCO5)cc4c3)CC2)c(C)c1C ZINC000014881250 524024365 /nfs/dbraw/zinc/02/43/65/524024365.db2.gz GEVAOKLLSFEGEG-XMMPIXPASA-N 1 0 492.616 4.451 50 0 JIAARO CCc1ccc([C@@H](CNC(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)[NH+](C)C)cc1 ZINC000022684011 524029252 /nfs/dbraw/zinc/02/92/52/524029252.db2.gz MNQOUQKQFGDDFF-LJQANCHMSA-N 1 0 466.632 4.168 50 0 JIAARO CN(C)C(=O)c1nn(CC2CCCCC2)c2c1C[C@@H]([NH2+]Cc1nc3ccccc3s1)CC2 ZINC000014749240 524032466 /nfs/dbraw/zinc/03/24/66/524032466.db2.gz XYEAAABRVYTRED-SFHVURJKSA-N 1 0 451.640 4.422 50 0 JIAARO COc1ccc(CNC(=O)[C@H]2C[C@@H](C(=O)Nc3ccc(F)cc3)C[N@H+](CCc3ccccc3)C2)cc1 ZINC000014742034 524064755 /nfs/dbraw/zinc/06/47/55/524064755.db2.gz HZVIPSBSKXNVLO-BJKOFHAPSA-N 1 0 489.591 4.270 50 0 JIAARO COc1ccc(CNc2nc(C)c(-c3ccn(C[C@H]4CCC[N@H+](C)C4)n3)s2)c(OC)c1OC ZINC000014970650 524105961 /nfs/dbraw/zinc/10/59/61/524105961.db2.gz FKRNANDFBPIAPC-KRWDZBQOSA-N 1 0 471.627 4.295 50 0 JIAARO C[C@@H]1CCCC[N@@H+]1CCN1C(=O)c2ccc(-c3ccco3)n2C[C@@]1(C)C(=O)NC1CCCCC1 ZINC000021863327 524106561 /nfs/dbraw/zinc/10/65/61/524106561.db2.gz HWKOGSBLMOVRER-HRFSGMKKSA-N 1 0 466.626 4.286 50 0 JIAARO C[C@H](CNC(=O)Cc1ccc(N2CCNC2=O)cc1)Oc1cccc(C[N@H+](C)Cc2ccsc2)c1 ZINC000014884206 524389648 /nfs/dbraw/zinc/38/96/48/524389648.db2.gz AWYLGYIBRYBEFL-HXUWFJFHSA-N 1 0 492.645 4.036 50 0 JIAARO COc1ccccc1CCNC(=O)Cc1ccc(N2CCC([NH2+]Cc3csc(C)n3)CC2)cc1 ZINC000012338157 524414387 /nfs/dbraw/zinc/41/43/87/524414387.db2.gz ADHVFFAAEXRXCR-UHFFFAOYSA-N 1 0 478.662 4.120 50 0 JIAARO C[C@@H](CNC(=O)c1ccccn1)Oc1cccc(C[NH+]2CCN(c3cccc(Cl)c3)CC2)c1 ZINC000014996549 524723673 /nfs/dbraw/zinc/72/36/73/524723673.db2.gz FJYMSLHHOUUHFA-FQEVSTJZSA-N 1 0 464.997 4.255 50 0 JIAARO C[C@H](Cc1ccccn1)[NH2+]C1CCN(c2ccc(CC(=O)NCCc3cccc(F)c3)cc2)CC1 ZINC000014889338 524742271 /nfs/dbraw/zinc/74/22/71/524742271.db2.gz ADJSAANPEQJCIC-JOCHJYFZSA-N 1 0 474.624 4.312 50 0 JIAARO COc1ccc(OC)c(NC(=O)[C@@H]2C[C@@H](CC(C)C)[NH2+][C@@]23C(=O)Nc2c3cc(C)cc2Cl)c1 ZINC000015973201 524862431 /nfs/dbraw/zinc/86/24/31/524862431.db2.gz NQBXAZUVKPFFEI-HYGPGOAJSA-N 1 0 471.985 4.476 50 0 JIAARO C[C@@H](NC(=O)COc1ccccc1)c1nnc2n1CC[N@@H+](Cc1ccc(-c3ccccc3)cc1)CC2 ZINC000014994601 525120050 /nfs/dbraw/zinc/12/00/50/525120050.db2.gz TZESDQUYTRUWSW-JOCHJYFZSA-N 1 0 481.600 4.260 50 0 JIAARO C[C@@H]1C[C@H](C)C[N@@H+](CCCN2C(=O)c3nc4ccccc4n3C[C@@]2(C)C(=O)NC2CCCCCC2)C1 ZINC000021862281 525383217 /nfs/dbraw/zinc/38/32/17/525383217.db2.gz HSNBAEHROYSCRL-KERYWQKISA-N 1 0 493.696 4.458 50 0 JIAARO COc1ccc2c(c1)[nH]c(C(=O)NCCCN1CC[NH+](C)CC1)c2Sc1ccc(C)cc1 ZINC000020466821 525597478 /nfs/dbraw/zinc/59/74/78/525597478.db2.gz YQCUMHBIEXSGKM-UHFFFAOYSA-N 1 0 452.624 4.003 50 0 JIAARO COc1ccc2cc3n(c2c1)C[C@@](C)(C(=O)NC1CCCCC1)N(CCC[NH+]1CCCCC1)C3=O ZINC000021856307 525643457 /nfs/dbraw/zinc/64/34/57/525643457.db2.gz JRVZZMKACBLMBH-NDEPHWFRSA-N 1 0 480.653 4.189 50 0 JIAARO COc1ccc2ccccc2c1C[NH2+]C1CCN(c2ccc(C(=O)N3CCC[C@H](CO)C3)cc2)CC1 ZINC000012454477 525651903 /nfs/dbraw/zinc/65/19/03/525651903.db2.gz XJIUHUHRYCMWRN-QFIPXVFZSA-N 1 0 487.644 4.452 50 0 JIAARO Cc1ccc(-c2ccc(N3CC[NH+](C4CCCCC4)CC3)nn2)cc1S(=O)(=O)N1CCCCC1 ZINC000065009266 525755243 /nfs/dbraw/zinc/75/52/43/525755243.db2.gz HZIUJGMDKYBFGU-UHFFFAOYSA-N 1 0 483.682 4.081 50 0 JIAARO C[C@@]1(C(=O)NC2CCCCCC2)Cn2c(-c3ccco3)ccc2C(=O)N1CCC[NH+]1CCCC1 ZINC000021864590 525794601 /nfs/dbraw/zinc/79/46/01/525794601.db2.gz CWTHPGVAIYPCFQ-MHZLTWQESA-N 1 0 466.626 4.288 50 0 JIAARO Cc1ccc(-n2c3c(cc(C(=O)NC4CC(C)(C)[NH2+]C(C)(C)C4)c2=O)C(=O)CC(C)(C)C3)cc1 ZINC000013465494 525902894 /nfs/dbraw/zinc/90/28/94/525902894.db2.gz FTGMCLRPFCELDX-UHFFFAOYSA-N 1 0 463.622 4.340 50 0 JIAARO COc1cccc(CC[NH2+][C@@H]2CCc3c(sc4ncn(CCCn5nc(C)cc5C)c(=O)c34)C2)c1 ZINC000012279539 525903515 /nfs/dbraw/zinc/90/35/15/525903515.db2.gz MTSTXQPYBXJRSN-OAQYLSRUSA-N 1 0 491.661 4.060 50 0 JIAARO COc1cccc(C[N@H+](C[C@H](O)COCc2ccccc2)C[C@@H]2CC(c3ccccc3)=NO2)c1 ZINC000036146484 525923481 /nfs/dbraw/zinc/92/34/81/525923481.db2.gz CSTUNECKNNEGFV-BDYUSTAISA-N 1 0 460.574 4.268 50 0 JIAARO COc1cccc(C[C@]2(C3CC[NH+](Cc4ccc5ccccc5c4)CC3)NC(=O)N(C)C2=O)c1 ZINC000014880347 526080030 /nfs/dbraw/zinc/08/00/30/526080030.db2.gz SHEVOMVBPPJEAN-MUUNZHRXSA-N 1 0 457.574 4.224 50 0 JIAARO Cc1oc(-c2ccc(Cl)cc2)nc1C[S@@](=O)CC(=O)NCCC[N@H+]1C[C@H](C)C[C@H](C)C1 ZINC000036091433 526731220 /nfs/dbraw/zinc/73/12/20/526731220.db2.gz HVFPVNVZGVJZOV-KEGLGMRESA-N 1 0 466.047 4.036 50 0 JIAARO O=C(CN1CCC[N@@H+](Cc2ccc(F)cc2)CC1)N1N=C(c2cccs2)C[C@H]1c1ccco1 ZINC000022807734 526744161 /nfs/dbraw/zinc/74/41/61/526744161.db2.gz OCDUFVKBMAPLSZ-QFIPXVFZSA-N 1 0 466.582 4.366 50 0 JIAARO N=c1n(CC[NH+]2CCCCC2)c2ccccc2n1C[C@@H](O)COc1ccc(Cl)cc1Cl ZINC000020083277 526844799 /nfs/dbraw/zinc/84/47/99/526844799.db2.gz QMRFKZWWZBZQKJ-GOSISDBHSA-N 1 0 463.409 4.155 50 0 in-vitro JIAARO O=C1C[C@H](N2CC[NH+](C34CC5CC(CC(C5)C3)C4)CC2)C(=O)N1c1ccc(OC(F)(F)Cl)cc1 ZINC000022916501 527027925 /nfs/dbraw/zinc/02/79/25/527027925.db2.gz DNPKIZHYZNGQIO-MHZGPWMTSA-N 1 0 493.982 4.073 50 0 JIAARO O=c1[nH]c(C[N@@H+](C[C@@H](O)COCc2ccco2)C2CCCCC2)nc2sc3c(c21)CCCC3 ZINC000036157035 527436400 /nfs/dbraw/zinc/43/64/00/527436400.db2.gz KVXCCEHIJZNOSQ-GOSISDBHSA-N 1 0 471.623 4.169 50 0 JIAARO O=C(NC1CC[NH+](Cc2ccccn2)CC1)c1cn(Cc2ccccc2)nc1-c1cccs1 ZINC000048365966 527533547 /nfs/dbraw/zinc/53/35/47/527533547.db2.gz FAOXRGHPLRRXIQ-UHFFFAOYSA-N 1 0 457.603 4.449 50 0 JIAARO Nc1nonc1C(=O)NCC[NH2+]Cc1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc21 ZINC000016525902 527580522 /nfs/dbraw/zinc/58/05/22/527580522.db2.gz XBIPXCRQYYURAD-UHFFFAOYSA-N 1 0 486.359 4.210 50 0 JIAARO O=C(NCC1(c2ccccc2)CCCC1)[C@H]1CC12CC[NH+](Cc1ccc(OCCO)cc1)CC2 ZINC000014882336 527584579 /nfs/dbraw/zinc/58/45/79/527584579.db2.gz DDNWYVLYMLKAKA-AREMUKBSSA-N 1 0 462.634 4.288 50 0 JIAARO O=C(NCCC[NH+]1CCCC1)c1ccc2ccnc(N3CCN(c4ccc(Cl)cc4)CC3)c2c1 ZINC000065002163 527661510 /nfs/dbraw/zinc/66/15/10/527661510.db2.gz REUWPZAPCHQMMB-UHFFFAOYSA-N 1 0 478.040 4.431 50 0 JIAARO Cc1nn(C)cc1C[N@@H+](C)[C@@H](Cc1ccc(F)cc1)C1CCN(C(=O)c2cc(CC(C)C)n[nH]2)CC1 ZINC000020451881 527691868 /nfs/dbraw/zinc/69/18/68/527691868.db2.gz VVABUKGRVQZMBH-MHZLTWQESA-N 1 0 494.659 4.385 50 0 JIAARO Cc1nn(C)cc1C[NH+]1CCC([C@H](Cc2ccccc2F)N(C)C(=O)c2ccoc2C)CC1 ZINC000012244493 527692421 /nfs/dbraw/zinc/69/24/21/527692421.db2.gz JSYSOTPHJVPMGA-VWLOTQADSA-N 1 0 452.574 4.365 50 0 JIAARO CCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000002409709 554190982 /nfs/dbraw/zinc/19/09/82/554190982.db2.gz ZBRFTZQVCMXHGR-QHCPKHFHSA-N 1 0 450.535 4.087 50 0 JIAARO CC[NH+](CC)CCCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000002411823 554192662 /nfs/dbraw/zinc/19/26/62/554192662.db2.gz JNNXJMDXEHMHNQ-QHCPKHFHSA-N 1 0 480.561 4.096 50 0 JIAARO COc1ccc(-c2c[nH]nc2-c2ccc(OCC[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)cc2O)cc1 ZINC000008791873 554685096 /nfs/dbraw/zinc/68/50/96/554685096.db2.gz NSBJRYSKLKEOEM-CTNGQTDRSA-N 1 0 498.583 4.118 50 0 biogenic JIAARO Cc1[nH]nc(-c2ccc(OCC[NH+]3CCC(C(N)=O)CC3)cc2O)c1-c1ccc(Br)cc1 ZINC000009060321 554878594 /nfs/dbraw/zinc/87/85/94/554878594.db2.gz XGCUYXIOBJFWTK-UHFFFAOYSA-N 1 0 499.409 4.096 50 0 JIAARO COc1c(Br)cc(Br)cc1C[NH2+]CCSc1nnnn1-c1ccccc1 ZINC000009193985 554967723 /nfs/dbraw/zinc/96/77/23/554967723.db2.gz FLEWNNSBGWOGIC-UHFFFAOYSA-N 1 0 499.232 4.078 50 0 JIAARO COc1ccc(CCN(C)C(=O)[C@@H]2CCC[N@@H+](C3CCN(Cc4ccccc4)CC3)C2)cc1OC ZINC000009361386 555123976 /nfs/dbraw/zinc/12/39/76/555123976.db2.gz SWMIMTLHAASJIS-RUZDIDTESA-N 1 0 479.665 4.081 50 0 JIAARO COc1ccc([C@H](CNC(=O)[C@@H]2CCCN(C(=O)Nc3ccccc3)C2)[NH+]2CCCCC2)cc1 ZINC000009446416 555219306 /nfs/dbraw/zinc/21/93/06/555219306.db2.gz BBLWFOFPAXKPSA-RDGATRHJSA-N 1 0 464.610 4.283 50 0 JIAARO CC1(C)Cc2c(sc(NC(=O)COc3ccc(Cl)cc3Cl)c2C(N)=O)C(C)(C)[NH2+]1 ZINC000009639645 555349034 /nfs/dbraw/zinc/34/90/34/555349034.db2.gz HHOGFEXAXSZKGS-UHFFFAOYSA-N 1 0 456.395 4.331 50 0 JIAARO C[C@H]1CCCC[N@@H+]1CCCNC(=O)CCCN1c2ccccc2Sc2ncccc2C1=O ZINC000009687859 555415516 /nfs/dbraw/zinc/41/55/16/555415516.db2.gz XQPGLYMKOBVUGI-IBGZPJMESA-N 1 0 452.624 4.354 50 0 JIAARO Cc1nn(-c2ccc(C)cc2)c2nc(C)cc(C(=O)NCCC[NH+]3CCN(c4ccccc4)CC3)c12 ZINC000009610444 555440551 /nfs/dbraw/zinc/44/05/51/555440551.db2.gz XIMREZXMYYIVRF-UHFFFAOYSA-N 1 0 482.632 4.288 50 0 JIAARO COc1ccc([C@H](CNC(=O)c2cc(-c3ccncc3)nc3ccccc32)[NH+](C)C)cc1OC ZINC000009614116 555450382 /nfs/dbraw/zinc/45/03/82/555450382.db2.gz XEQNEGKWWOEREX-DEOSSOPVSA-N 1 0 456.546 4.347 50 0 JIAARO CC[NH+]1CCN(c2ccc(NC(=O)c3ccc(OCc4cn5ccccc5n4)cc3)cc2)CC1 ZINC000009749698 555481498 /nfs/dbraw/zinc/48/14/98/555481498.db2.gz RJPGOSMUCMIQQT-UHFFFAOYSA-N 1 0 455.562 4.308 50 0 JIAARO CCOc1ccc2nc(N3CCC[C@@H](C(=O)NCCC[N@H+]4C[C@H](C)C[C@H](C)C4)C3)sc2c1 ZINC000009848145 555550276 /nfs/dbraw/zinc/55/02/76/555550276.db2.gz TVZBEROPVBIUNE-HSALFYBXSA-N 1 0 458.672 4.396 50 0 JIAARO O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000020027017 555603404 /nfs/dbraw/zinc/60/34/04/555603404.db2.gz IDQGIAKHENYTHX-UHFFFAOYSA-N 1 0 475.614 4.282 50 0 JIAARO C[NH+](C)CCN(C(=O)COc1ccc(Cl)cc1Cl)c1nc2cc3c(cc2s1)OCCO3 ZINC000010066006 555613977 /nfs/dbraw/zinc/61/39/77/555613977.db2.gz POMRWNCPMHFKQG-UHFFFAOYSA-N 1 0 482.389 4.348 50 0 JIAARO CC1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)NC2CC[NH+](Cc3ccccc3)CC2)CC1 ZINC000010078356 555616134 /nfs/dbraw/zinc/61/61/34/555616134.db2.gz NEPHZOXBTKUMTE-BCFFDTETSA-N 1 0 461.650 4.321 50 0 JIAARO COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NC[C@H](c2cccs2)[NH+]2CCCC2)cc1 ZINC000010217593 555649825 /nfs/dbraw/zinc/64/98/25/555649825.db2.gz SNHQNEXPNRLVLK-JOCHJYFZSA-N 1 0 499.658 4.149 50 0 JIAARO COc1cccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)[NH+]2CCCC2)c1 ZINC000014023520 555674300 /nfs/dbraw/zinc/67/43/00/555674300.db2.gz VHCHDTQSVNTSNQ-AREMUKBSSA-N 1 0 493.629 4.087 50 0 JIAARO C[C@H](c1ccco1)N(C)C(=O)COc1ccc(-c2ccc(F)cc2)cc1CN1CC[NH+](C)CC1 ZINC000020167385 555677709 /nfs/dbraw/zinc/67/77/09/555677709.db2.gz GLGLIVCRFBHELS-HXUWFJFHSA-N 1 0 465.569 4.432 50 0 JIAARO COc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)cc1 ZINC000010456863 555717313 /nfs/dbraw/zinc/71/73/13/555717313.db2.gz DBSPJQDYGWASFC-UHFFFAOYSA-N 1 0 465.623 4.309 50 0 JIAARO CC1(C)CC(NC(=O)c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)CC(C)(C)[NH2+]1 ZINC000011422688 555779369 /nfs/dbraw/zinc/77/93/69/555779369.db2.gz KFVNLGBMLWVXET-UHFFFAOYSA-N 1 0 450.004 4.180 50 0 JIAARO COc1cccc([C@H](CNC(=O)c2ccc(Cn3nnc4ccccc43)cc2)[NH+]2CCCC2)c1 ZINC000011563416 555787584 /nfs/dbraw/zinc/78/75/84/555787584.db2.gz WMMYTMCRLKQQQJ-SANMLTNESA-N 1 0 455.562 4.055 50 0 JIAARO COc1ccc2c(c1)oc1c(c2=O)[C@H](c2ccc(Br)cc2)N(CCC[NH+](C)C)C1=O ZINC000011614492 555791216 /nfs/dbraw/zinc/79/12/16/555791216.db2.gz BVYIRQFZZKHIAT-FQEVSTJZSA-N 1 0 471.351 4.061 50 0 JIAARO COc1cc(C[N@H+]2CCc3nnc([C@@H](CC(C)C)NC(C)=O)n3CC2)ccc1OCc1ccccc1 ZINC000011782504 555813046 /nfs/dbraw/zinc/81/30/46/555813046.db2.gz GCXVDLZKQOWYIE-XMMPIXPASA-N 1 0 491.636 4.147 50 0 JIAARO CCOc1ccc2nc(N3CCC[N@H+](Cc4ccc(OC)c(OC)c4OC)CC3)nc(C)c2c1 ZINC000011787804 555821874 /nfs/dbraw/zinc/82/18/74/555821874.db2.gz TXPQLUCCILZDRN-UHFFFAOYSA-N 1 0 466.582 4.075 50 0 JIAARO COc1cc(CN2C(=O)CC[C@@H]3C[N@@H+](Cc4ccc(SC)cc4)CC[C@@H]32)cc(OC)c1OC ZINC000011787819 555821932 /nfs/dbraw/zinc/82/19/32/555821932.db2.gz PFVMQQDQIVQMDG-IRLDBZIGSA-N 1 0 470.635 4.447 50 0 JIAARO COc1cccc(C[NH+]2CCC([C@]3(c4ccccn4)NC(=O)N(CCc4cccs4)C3=O)CC2)c1 ZINC000011790241 555826002 /nfs/dbraw/zinc/82/60/02/555826002.db2.gz VXSREWYVSJGMSS-HHHXNRCGSA-N 1 0 490.629 4.054 50 0 JIAARO CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NCC[NH+]3CCCCC3)cnn2-c2ccc(F)cc2)CC1 ZINC000020575565 555830633 /nfs/dbraw/zinc/83/06/33/555830633.db2.gz JQBVUXCJWBIBPE-UHFFFAOYSA-N 1 0 499.631 4.342 50 0 JIAARO COCCCN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CC[NH+](Cc1ccoc1)CC2 ZINC000014540637 555830760 /nfs/dbraw/zinc/83/07/60/555830760.db2.gz CKTSVLXRDAQUHD-UHFFFAOYSA-N 1 0 461.562 4.268 50 0 JIAARO COCCCN1C(=O)c2cccc(N3CC[NH+](Cc4ccc5c(c4)Cc4ccccc4-5)CC3)c2C1=O ZINC000015001144 555845870 /nfs/dbraw/zinc/84/58/70/555845870.db2.gz MNEIQJOCQNSGRZ-UHFFFAOYSA-N 1 0 481.596 4.213 50 0 JIAARO COc1ccc(C[NH2+][C@H]2CCc3c(sc4ncn(C5Cc6ccccc6C5)c(=O)c34)C2)cc1OC ZINC000015001444 555846204 /nfs/dbraw/zinc/84/62/04/555846204.db2.gz RFKBNLJIGUUSKU-FQEVSTJZSA-N 1 0 487.625 4.462 50 0 JIAARO C[C@@H]1CN(C(=O)c2cc3cc(C4(O)CC[NH+](Cc5ccc(F)cc5)CC4)ccc3o2)C[C@H](C)O1 ZINC000015001678 555846505 /nfs/dbraw/zinc/84/65/05/555846505.db2.gz JVFBAUZLGOVXPE-KDURUIRLSA-N 1 0 466.553 4.305 50 0 JIAARO COC(C)(C)C[NH2+]Cc1cc2ccc(SC)cc2n(C[C@H]2COc3ccccc3O2)c1=O ZINC000011881248 555849483 /nfs/dbraw/zinc/84/94/83/555849483.db2.gz IMBLVHLDDIDGKJ-IBGZPJMESA-N 1 0 454.592 4.078 50 0 JIAARO CSc1ccc(NC(=O)[C@@H]2CC23CCN(C(=O)c2ccc(N4CC[NH+](C)CC4)cc2)CC3)cc1 ZINC000015006289 555850769 /nfs/dbraw/zinc/85/07/69/555850769.db2.gz KKVKOVWUROPJKF-DEOSSOPVSA-N 1 0 478.662 4.041 50 0 JIAARO Cc1cc(C)cc(C(=O)N[C@H](CC(C)C)c2nnc3n2CC[N@@H+](Cc2ccc4c(c2)CCO4)CC3)c1 ZINC000015008663 555852526 /nfs/dbraw/zinc/85/25/26/555852526.db2.gz IAXXHIIFXCHZGW-RUZDIDTESA-N 1 0 487.648 4.405 50 0 JIAARO CCn1cc(C[NH+]2CCC3(CC2)c2ccccc2[C@@H](NC(=O)Cc2ccccc2)[C@@H]3OC)c(C)n1 ZINC000012036624 555889732 /nfs/dbraw/zinc/88/97/32/555889732.db2.gz WBCULQTYNTUSMF-IZLXSDGUSA-N 1 0 472.633 4.174 50 0 JIAARO c1ccc(Cn2c(SCCN3CCOCC3)nnc2C2CC[NH+](C[C@@H]3CC=CCC3)CC2)cc1 ZINC000012042821 555895085 /nfs/dbraw/zinc/89/50/85/555895085.db2.gz SZBIKRUZJRBUEW-HSZRJFAPSA-N 1 0 481.710 4.286 50 0 JIAARO CC[NH+](CC)CCN(C(=O)[C@H]1COc2ccccc2O1)c1nc2c(s1)c(C)ccc2OC ZINC000012140905 555920052 /nfs/dbraw/zinc/92/00/52/555920052.db2.gz GPCJBOIUGPIGSU-HXUWFJFHSA-N 1 0 455.580 4.128 50 0 JIAARO C[NH+](C)Cc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)N[C@H]1CCOC(C)(C)C1 ZINC000012150820 555923107 /nfs/dbraw/zinc/92/31/07/555923107.db2.gz NATZHKVRPFWGDI-IBGZPJMESA-N 1 0 453.608 4.478 50 0 JIAARO O=C(c1ccc(N2CCC([NH2+]Cc3cccc(C(F)(F)F)c3)CC2)cc1)N1CCC[C@H](CO)C1 ZINC000012151910 555925116 /nfs/dbraw/zinc/92/51/16/555925116.db2.gz OWPYUGUHPYLTIE-FQEVSTJZSA-N 1 0 475.555 4.309 50 0 JIAARO COc1ccc(CC(=O)Nc2ccc(N3CCC([NH2+]CCc4c(C)n[nH]c4C)CC3)cc2)cc1 ZINC000012152182 555925710 /nfs/dbraw/zinc/92/57/10/555925710.db2.gz PCSOABARSDTJKO-UHFFFAOYSA-N 1 0 461.610 4.017 50 0 JIAARO Cc1ccccc1N1CC[NH+](C2CCN(c3cccc(NC(=O)c4ccncc4)c3)CC2)CC1 ZINC000012152652 555926670 /nfs/dbraw/zinc/92/66/70/555926670.db2.gz ANZZGFCWYPXIKL-UHFFFAOYSA-N 1 0 455.606 4.433 50 0 JIAARO Cc1oc2ncnc(N3CCCCC3)c2c1C(=O)NCC[N@H+](Cc1ccco1)C1CCCC1 ZINC000015727594 555966711 /nfs/dbraw/zinc/96/67/11/555966711.db2.gz AKXYVUXAQRWHSG-UHFFFAOYSA-N 1 0 451.571 4.289 50 0 JIAARO Cc1nn(-c2ccc(C)cc2)c(-n2cccc2)c1C(=O)NCCCN1CC[NH+](Cc2ccccc2)CC1 ZINC000022936544 555989457 /nfs/dbraw/zinc/98/94/57/555989457.db2.gz BUDSBJZHTGSSBN-UHFFFAOYSA-N 1 0 496.659 4.218 50 0 JIAARO Cc1ccc(Cn2c(SCC(=O)N[C@@H]3CC[N@H+](Cc4ccccc4)C3)nc3ccccc3c2=O)cc1 ZINC000023042816 556001649 /nfs/dbraw/zinc/00/16/49/556001649.db2.gz PRFBMDYIZHMQKF-XMMPIXPASA-N 1 0 498.652 4.236 50 0 JIAARO CC[NH+]1CCN([C@H](c2ccc(SC)cc2)c2c(O)cc(C)n(Cc3ccc(OC)cc3)c2=O)CC1 ZINC000023086504 556007844 /nfs/dbraw/zinc/00/78/44/556007844.db2.gz PFMJWSMWHSRGQC-HHHXNRCGSA-N 1 0 493.673 4.368 50 0 JIAARO Cc1ccc(-n2cc3c(c(C(=O)N4CCC([NH+]5CCCCC5)CC4)c2=O)CC(C)(C)CC3=O)cc1 ZINC000015868754 556046446 /nfs/dbraw/zinc/04/64/46/556046446.db2.gz UCCXAZATGYACJW-UHFFFAOYSA-N 1 0 475.633 4.392 50 0 JIAARO CC[NH+](CC)CCCNC(=O)c1ccc(OCC(=O)Nc2ccccc2C(F)(F)F)c(OC)c1 ZINC000012564187 556059816 /nfs/dbraw/zinc/05/98/16/556059816.db2.gz KDTQEDLURPMNNM-UHFFFAOYSA-N 1 0 481.515 4.193 50 0 JIAARO COc1ccc([C@H](CNC(=O)c2ccc(-n3c(C)nc4ccccc4c3=O)cc2)[NH+]2CCCC2)cc1 ZINC000023487122 556075338 /nfs/dbraw/zinc/07/53/38/556075338.db2.gz XTSMAHWXWUBXJC-MHZLTWQESA-N 1 0 482.584 4.270 50 0 JIAARO C[NH+](C)[C@H](CNC(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1cccs1 ZINC000024097192 556121326 /nfs/dbraw/zinc/12/13/26/556121326.db2.gz LXWVFBUGNTWVTI-MRXNPFEDSA-N 1 0 460.953 4.451 50 0 JIAARO COc1ccc([C@H](C[NH2+]Cc2cn(-c3ccccc3)nc2-c2cccnc2)N2CCOCC2)cc1 ZINC000024981534 556168334 /nfs/dbraw/zinc/16/83/34/556168334.db2.gz RZBCCPQBVYBJIF-MHZLTWQESA-N 1 0 469.589 4.106 50 0 JIAARO CSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)NC[C@H](c1ccco1)[NH+]1CCCCC1 ZINC000012976396 556169105 /nfs/dbraw/zinc/16/91/05/556169105.db2.gz FGJQWGQGQXWLKV-WOJBJXKFSA-N 1 0 464.031 4.128 50 0 JIAARO Cc1ccc(C[N@@H+]2CCCN(C(=O)c3nn(-c4ccccc4)c(=O)c4ccccc43)CC2)cc1 ZINC000027915765 556310254 /nfs/dbraw/zinc/31/02/54/556310254.db2.gz PGSNYLSSMGDHIV-UHFFFAOYSA-N 1 0 452.558 4.042 50 0 JIAARO CCC[NH+]1CCN([C@@H]2CCc3c(sc4ncn(CCc5ccccc5Cl)c(=O)c34)C2)CC1 ZINC000019228520 556335819 /nfs/dbraw/zinc/33/58/19/556335819.db2.gz QGYWJOOVZUQHFU-LJQANCHMSA-N 1 0 471.070 4.239 50 0 JIAARO O=C(NC1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1nn(-c2ccccc2)c(=O)c2ccccc21 ZINC000013128813 556348960 /nfs/dbraw/zinc/34/89/60/556348960.db2.gz XNYWDWJCRZOMJZ-UHFFFAOYSA-N 1 0 472.976 4.434 50 0 JIAARO Cc1cc(-c2cc(C(=O)Nc3ccc(N4CC[NH+](C)CC4)nc3)c3cnn(C(C)C)c3n2)c(C)o1 ZINC000030031216 556362874 /nfs/dbraw/zinc/36/28/74/556362874.db2.gz ZVOSFGNZBAMFCD-UHFFFAOYSA-N 1 0 473.581 4.288 50 0 JIAARO COc1cc(C[NH2+]CCc2c[nH]c3ccccc23)ccc1OCc1ccc2c(c1)n(C)c(=O)n2C ZINC000032616898 556451088 /nfs/dbraw/zinc/45/10/88/556451088.db2.gz PSDJYXDHFDPNPN-UHFFFAOYSA-N 1 0 470.573 4.278 50 0 JIAARO O=C(NCc1ccccc1-c1ccc(C[NH+]2CCCC2)cc1)[C@@H]1CCCN(c2ncccn2)C1 ZINC000032796046 556495423 /nfs/dbraw/zinc/49/54/23/556495423.db2.gz IOSHKAUWYLXDLB-RUZDIDTESA-N 1 0 455.606 4.272 50 0 JIAARO O=C(c1ccc2c(c1)OCCO2)C1CC[NH+](C[C@H](O)COc2cc(Cl)ccc2Cl)CC1 ZINC000032900887 556528405 /nfs/dbraw/zinc/52/84/05/556528405.db2.gz OHGXPUWSJMSTPX-SFHVURJKSA-N 1 0 466.361 4.099 50 0 JIAARO Cc1cc2nc(C(F)(F)F)c(=O)n([C@H](C)C(=O)N3CC[NH+](C4CCCCC4)CC3)c2cc1C ZINC000032944993 556559371 /nfs/dbraw/zinc/55/93/71/556559371.db2.gz RDLAQYSYUDRVOO-QGZVFWFLSA-N 1 0 464.532 4.070 50 0 JIAARO Cc1cc2nc(C(F)(F)F)c(=O)n([C@H](C)C(=O)NCCC[N@H+](C)Cc3ccccc3)c2cc1C ZINC000032945081 556559743 /nfs/dbraw/zinc/55/97/43/556559743.db2.gz XKLVMFDBLOEWSP-GOSISDBHSA-N 1 0 474.527 4.231 50 0 JIAARO COc1ccc(N2C(=O)c3ccccc3/C(=C\NC[C@H](c3ccco3)[NH+]3CCCC3)C2=O)cc1OC ZINC000024075476 563020368 /nfs/dbraw/zinc/02/03/68/563020368.db2.gz KLTYFVLHAGCPAY-YHBLIXGUSA-N 1 0 487.556 4.251 50 0 JIAARO Cc1ccc(Cn2ncc3c2ncnc3N2CC[NH+](CCOc3ccc(Cl)cc3)CC2)cc1 ZINC000054360510 569589883 /nfs/dbraw/zinc/58/98/83/569589883.db2.gz ZJSNXGOQFLNFOS-UHFFFAOYSA-N 1 0 462.985 4.037 50 0 JIAARO COC(=O)c1ccc(N2CC[NH+](Cc3ccccc3)CC2)c(NC(=O)COc2ccccc2Cl)c1 ZINC000057222837 569594836 /nfs/dbraw/zinc/59/48/36/569594836.db2.gz QKIQHQNWQXRYBC-UHFFFAOYSA-N 1 0 493.991 4.466 50 0 JIAARO COC(=O)c1ccc(N2CC[NH+](Cc3ccccc3)CC2)c(NC(=O)COc2cccc(C)c2C)c1 ZINC000057222863 569594843 /nfs/dbraw/zinc/59/48/43/569594843.db2.gz YGWYQSZYBSXVBJ-UHFFFAOYSA-N 1 0 487.600 4.430 50 0 JIAARO CC[NH+]1CCN(c2ccc(NC(=O)CN3CCC[C@@H](c4nc5ccccc5s4)C3)cc2)CC1 ZINC000008723625 569599316 /nfs/dbraw/zinc/59/93/16/569599316.db2.gz NTXRNHMJAQZFSW-HXUWFJFHSA-N 1 0 463.651 4.256 50 0 JIAARO COc1ccc(Cl)cc1C(=O)N1CCC[C@@H]1C(=O)NC[C@@H](c1ccc(C)cc1)[NH+]1CCCC1 ZINC000058147969 569602139 /nfs/dbraw/zinc/60/21/39/569602139.db2.gz MBHMZDTWMGQOHC-PKTZIBPZSA-N 1 0 470.013 4.215 50 0 JIAARO O=C(CCc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCO2)NCC[NH+]1CCCCCC1 ZINC000032975014 569606052 /nfs/dbraw/zinc/60/60/52/569606052.db2.gz AVDJWSFIKIZLLT-UHFFFAOYSA-N 1 0 460.578 4.193 50 0 JIAARO CCn1c2ccccc2nc1SCC(=O)N[C@@H](C)c1cc(F)ccc1N1CC[NH+](CC)CC1 ZINC000060331980 569608750 /nfs/dbraw/zinc/60/87/50/569608750.db2.gz GDGVOQMOGNTXGR-SFHVURJKSA-N 1 0 469.630 4.307 50 0 JIAARO Cc1nc2ccccc2n(Cc2ccc(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)cc2)c1=O ZINC000033005846 569614643 /nfs/dbraw/zinc/61/46/43/569614643.db2.gz BAATWCLGCMJGHH-UHFFFAOYSA-N 1 0 466.585 4.148 50 0 JIAARO CCc1nnc(C(=O)Nc2cccc(C(=O)NCCC[NH+]3CCC(Cc4ccccc4)CC3)c2)s1 ZINC000033022475 569619284 /nfs/dbraw/zinc/61/92/84/569619284.db2.gz IKKLAAFOPYHLLO-UHFFFAOYSA-N 1 0 491.661 4.427 50 0 JIAARO Cc1ccc(-c2ccc3nnc(CCC(=O)NC4CC[NH+](Cc5ccccc5)CC4)n3n2)cc1C ZINC000033309606 569622753 /nfs/dbraw/zinc/62/27/53/569622753.db2.gz DCAHEUTUZUHGRC-UHFFFAOYSA-N 1 0 468.605 4.122 50 0 JIAARO CC(C)(C)[NH2+]C[C@H](O)Oc1c2sc3nc4n(c(=O)c3c2ccc1Br)CCCCC4 ZINC000033537853 569627548 /nfs/dbraw/zinc/62/75/48/569627548.db2.gz LPQGSSAPYLCCSS-OAHLLOKOSA-N 1 0 480.428 4.185 50 0 JIAARO COc1ccc(C[N@@H+]2CCCN(c3ccc(NC(=O)COc4ccc(Cl)cc4)cn3)CC2)cc1 ZINC000034681702 569643442 /nfs/dbraw/zinc/64/34/42/569643442.db2.gz TVJVCBYCPSNHSZ-UHFFFAOYSA-N 1 0 480.996 4.473 50 0 JIAARO CC[C@@H](Oc1ccc2c(c1)[C@H](c1ccc(C)cc1)N(C(=O)C1CCCC1)CC2)C(=O)NCC[NH+](C)C ZINC000034686397 569645235 /nfs/dbraw/zinc/64/52/35/569645235.db2.gz GDEPGEHMZOFVDU-IZLXSDGUSA-N 1 0 491.676 4.495 50 0 JIAARO CC(C)CC(=O)N1CCc2ccc(O[C@H](C)C(=O)NCC[NH+]3CCCC3)cc2[C@@H]1c1cccc(F)c1 ZINC000034686406 569645272 /nfs/dbraw/zinc/64/52/72/569645272.db2.gz MFUWMRPOYLRKBI-PIKZIKFNSA-N 1 0 495.639 4.325 50 0 JIAARO CCC(=O)N1C[C@@H](C[NH+]2CCN(c3cccc(OC)c3)CC2)[C@@H](c2cccc(C(F)(F)F)c2)C1 ZINC000034698098 569647668 /nfs/dbraw/zinc/64/76/68/569647668.db2.gz MXIFIEFLEVHBCJ-HYBUGGRVSA-N 1 0 475.555 4.488 50 0 JIAARO O=C(CC[N@@H+]1CCc2sccc2[C@H]1c1cccc(F)c1)N1CCN(C(=O)c2ccccc2F)CC1 ZINC000034830481 569663867 /nfs/dbraw/zinc/66/38/67/569663867.db2.gz AQKKMOKKNIHCLH-AREMUKBSSA-N 1 0 495.595 4.349 50 0 JIAARO CC[NH+]1CCN(c2c(CN(CCOC)C(=O)CCC3CCCC3)c(C)nn2-c2ccccc2)CC1 ZINC000034831868 569664352 /nfs/dbraw/zinc/66/43/52/569664352.db2.gz ANWVONPMDYOMJD-UHFFFAOYSA-N 1 0 481.685 4.268 50 0 JIAARO COCCCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CC[NH+](C)CC1)C(=O)CCC1CCCC1 ZINC000034834537 569664829 /nfs/dbraw/zinc/66/48/29/569664829.db2.gz IEIMQEVFSNQXIC-UHFFFAOYSA-N 1 0 499.675 4.407 50 0 JIAARO O=C(c1ccn2c(c1)nnc2-c1ccccc1Br)N1CCC([NH+]2CCCCC2)CC1 ZINC000065296593 569670383 /nfs/dbraw/zinc/67/03/83/569670383.db2.gz SZPLGLARMDUCKB-UHFFFAOYSA-N 1 0 468.399 4.249 50 0 JIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)[C@H]1COC2(CCCCC2)N1C(=O)c1cccc(F)c1 ZINC000034920792 569672215 /nfs/dbraw/zinc/67/22/15/569672215.db2.gz XNPXINWANUDAQE-RUZDIDTESA-N 1 0 479.596 4.108 50 0 JIAARO COc1ccc(Cl)cc1C(=O)N1CCC[C@@H]1C(=O)NCc1ccccc1C[N@H+](C)C(C)C ZINC000065614944 569676275 /nfs/dbraw/zinc/67/62/75/569676275.db2.gz PFASDOJHLDFLIH-JOCHJYFZSA-N 1 0 458.002 4.110 50 0 JIAARO COc1ccc(Cl)cc1NC(=O)CSC1=NC2(CC[NH+](C)CC2)N=C1c1ccccc1 ZINC000035372842 569683295 /nfs/dbraw/zinc/68/32/95/569683295.db2.gz APRDBJDJEBXKMW-UHFFFAOYSA-N 1 0 456.999 4.344 50 0 JIAARO CC[NH+]1CCC2(CC1)N=C(SCC(=O)Nc1ccc(F)c(F)c1)C(c1ccc(F)cc1)=N2 ZINC000035372734 569683313 /nfs/dbraw/zinc/68/33/13/569683313.db2.gz YZZRXZDVZPRCPN-UHFFFAOYSA-N 1 0 460.525 4.489 50 0 JIAARO CCOc1ccc(NC(=O)CSC2=NC3(CC[NH+](CC)CC3)N=C2c2ccc(OC)cc2)cc1 ZINC000035372979 569683553 /nfs/dbraw/zinc/68/35/53/569683553.db2.gz LAKLBNPTOOECOH-UHFFFAOYSA-N 1 0 480.634 4.479 50 0 JIAARO CCCC[N@@H+](Cc1ccccc1)Cc1ccc(C(=O)NCc2cn3cc(C)sc3n2)c(=O)[nH]1 ZINC000067833760 569691057 /nfs/dbraw/zinc/69/10/57/569691057.db2.gz HIQYNOATCXGMIA-UHFFFAOYSA-N 1 0 463.607 4.125 50 0 JIAARO Cc1nc(-c2ccc(F)cc2)sc1C(=O)N1CCC([C@H](C)C(=O)NCC[NH+]2CCCCC2)CC1 ZINC000035454771 569697569 /nfs/dbraw/zinc/69/75/69/569697569.db2.gz YHZFYTRTWIAJIX-SFHVURJKSA-N 1 0 486.657 4.348 50 0 JIAARO CC[NH+]1CCN(c2ccccc2NC(=O)c2cccc(OCc3cn4ccccc4n3)c2)CC1 ZINC000071867247 569699184 /nfs/dbraw/zinc/69/91/84/569699184.db2.gz GCCIWBBVTIAMPM-UHFFFAOYSA-N 1 0 455.562 4.308 50 0 JIAARO Cc1noc2ncc(S(=O)(=O)N(Cc3ccc(OCCC(C)C)cc3)CC(C)(C)[NH+](C)C)cc12 ZINC000072272305 569701337 /nfs/dbraw/zinc/70/13/37/569701337.db2.gz DGZSDEBLMIWTNS-UHFFFAOYSA-N 1 0 488.654 4.487 50 0 JIAARO C[C@H](CCNC(=O)[C@@H](C)C1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1)[NH+]1CCCC1 ZINC000035562094 569704665 /nfs/dbraw/zinc/70/46/65/569704665.db2.gz HUVRJVGMVMWMIL-MSOLQXFVSA-N 1 0 459.034 4.300 50 0 JIAARO COc1ccccc1Cn1cc(C(=O)NC[C@@H]2CCC[N@@H+]3CCCC[C@H]23)c2ccccc2c1=O ZINC000079190518 569707216 /nfs/dbraw/zinc/70/72/16/569707216.db2.gz XBXSCSYBOVTDTK-NBGIEHNGSA-N 1 0 459.590 4.053 50 0 biogenic JIAARO COc1ccc(Nc2nc(C(=O)NCCN3CC[NH+](Cc4ccccc4)CC3)cc3occc32)cc1 ZINC000085651163 569713064 /nfs/dbraw/zinc/71/30/64/569713064.db2.gz QWKIATFLWGSTFR-UHFFFAOYSA-N 1 0 485.588 4.128 50 0 JIAARO CCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@H]12 ZINC000035871396 569718647 /nfs/dbraw/zinc/71/86/47/569718647.db2.gz XOVIIFHZYVUAEM-TZIWHRDSSA-N 1 0 451.920 4.358 50 0 JIAARO C[C@@H]1[NH2+][C@@]2(c3ccccc3N(Cc3ccc(F)cc3)C2=O)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21 ZINC000095101402 569721855 /nfs/dbraw/zinc/72/18/55/569721855.db2.gz RFOHBWLXJKQNSB-HLFSLLAWSA-N 1 0 489.934 4.019 50 0 JIAARO CCCc1nc2c(cnn2-c2ccccc2)c(N2CCC[N@H+](Cc3cccc(OC)c3)CC2)n1 ZINC000035925691 569728964 /nfs/dbraw/zinc/72/89/64/569728964.db2.gz TXDHOWJQTJMECJ-UHFFFAOYSA-N 1 0 456.594 4.489 50 0 JIAARO Cc1ccc(N2C(=O)C[C@H](N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)C2=O)c(C)c1 ZINC000096562023 569741078 /nfs/dbraw/zinc/74/10/78/569741078.db2.gz KJVVIVGXRPKASJ-SANMLTNESA-N 1 0 453.586 4.343 50 0 JIAARO O=C1C[C@@H](N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)C(=O)N1Cc1ccc(Cl)cc1 ZINC000100196290 569755157 /nfs/dbraw/zinc/75/51/57/569755157.db2.gz PXJBBDRWDTWZDZ-RUZDIDTESA-N 1 0 474.004 4.375 50 0 JIAARO COCC[N@@H+](Cc1c(-c2ccccc2)noc1N(C)C1CCCCC1)C[C@H](O)COC(C)C ZINC000036249921 569758113 /nfs/dbraw/zinc/75/81/13/569758113.db2.gz SYPFLVSWYDGBNS-QHCPKHFHSA-N 1 0 459.631 4.345 50 0 JIAARO COCC[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)C[C@@H](O)COCC(C)C ZINC000036301505 569759002 /nfs/dbraw/zinc/75/90/02/569759002.db2.gz TUECKKRTUKOFLM-HSZRJFAPSA-N 1 0 467.610 4.361 50 0 JIAARO COCCC[N@@H+](Cc1c(-c2ccccc2)noc1N1CCCCC1)C[C@@H](O)COCc1ccco1 ZINC000036313019 569760551 /nfs/dbraw/zinc/76/05/51/569760551.db2.gz PFFVENASIJFOTF-HSZRJFAPSA-N 1 0 483.609 4.341 50 0 JIAARO COCC[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)C[C@H](O)COC(C)C ZINC000036315992 569761927 /nfs/dbraw/zinc/76/19/27/569761927.db2.gz LMVLTACCYWKHEB-QHCPKHFHSA-N 1 0 467.610 4.422 50 0 JIAARO COc1ccc([C@@H]2CC(c3ccccc3OC)=NN2C(=O)C[N@@H+]2CCCC[C@H]2C)c(OC)c1 ZINC000036344478 569767122 /nfs/dbraw/zinc/76/71/22/569767122.db2.gz XCEFPTRFJDLEIP-JPYJTQIMSA-N 1 0 451.567 4.265 50 0 JIAARO COc1ccc([C@@H]2CC(c3ccccc3OC)=NN2C(=O)C[N@@H+]2CCCC[C@@H]2C)c(OC)c1 ZINC000036344479 569767150 /nfs/dbraw/zinc/76/71/50/569767150.db2.gz XCEFPTRFJDLEIP-MBSDFSHPSA-N 1 0 451.567 4.265 50 0 JIAARO Cc1ccc(CN(C(=O)c2ccc(F)cc2F)c2cccc(CC(=O)NCC[NH+](C)C)c2)cc1 ZINC000037600774 569797004 /nfs/dbraw/zinc/79/70/04/569797004.db2.gz YLONUBKTZYSWJY-UHFFFAOYSA-N 1 0 465.544 4.341 50 0 JIAARO CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCCC[N@@H+]3CCCC[C@@H]3C)c2)cc1 ZINC000040112667 569816320 /nfs/dbraw/zinc/81/63/20/569816320.db2.gz QCMIMFPXCXYWLJ-FQEVSTJZSA-N 1 0 473.639 4.271 50 0 JIAARO Cc1oc(-c2ccccc2Cl)nc1C[S@@](=O)CC(=O)NCCC[NH+]1C[C@H](C)C[C@@H](C)C1 ZINC000103629480 569836825 /nfs/dbraw/zinc/83/68/25/569836825.db2.gz IOZHOTFCFNTCRJ-VTGBYBNISA-N 1 0 466.047 4.036 50 0 JIAARO CC[C@H](C)[N@H+](CCNC(=O)[C@H](C)n1c2ccccc2c2nc(=O)cc(C)n21)C1CCCCC1 ZINC000103704987 569837240 /nfs/dbraw/zinc/83/72/40/569837240.db2.gz HCQWBOBVHDCQMS-ICSRJNTNSA-N 1 0 451.615 4.068 50 0 JIAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)[C@H](C)C1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 ZINC000103903198 569838938 /nfs/dbraw/zinc/83/89/38/569838938.db2.gz LWMXCQOFZGXXDH-NFBKMPQASA-N 1 0 452.643 4.427 50 0 JIAARO Cc1cccc(OC[C@H]2c3ccsc3CCN2C(=O)C[N@@H+](C[C@@H](O)COCC(C)C)C2CC2)c1 ZINC000105002756 569849118 /nfs/dbraw/zinc/84/91/18/569849118.db2.gz IQXRCXMWGRDDHO-RDGATRHJSA-N 1 0 486.678 4.059 50 0 JIAARO C[C@@H](C(=O)NCC[N@@H+]1CCCC[C@@H]1C)C1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1 ZINC000105868451 569853532 /nfs/dbraw/zinc/85/35/32/569853532.db2.gz YFVNZYNFFOSIJQ-ZWKOTPCHSA-N 1 0 459.034 4.300 50 0 JIAARO O=C(NCc1cccnc1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](CCc3ccccc3)C[C@@H]12 ZINC000169679276 569869634 /nfs/dbraw/zinc/86/96/34/569869634.db2.gz RHMBWQDSBGBJGS-RSXGOPAZSA-N 1 0 494.561 4.322 50 0 JIAARO COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(F)cc3)C[C@@H]1[C@@H](C(=O)NCc1ccccc1F)C2 ZINC000169681940 569870931 /nfs/dbraw/zinc/87/09/31/569870931.db2.gz QLIWHDWHGHXULO-RPLLCQBOSA-N 1 0 477.555 4.153 50 0 JIAARO Cc1nn(Cc2ccccc2)c2sc(C(=O)Nc3cccc(C[NH+]4CCC(C(N)=O)CC4)c3)cc12 ZINC000195682460 569873618 /nfs/dbraw/zinc/87/36/18/569873618.db2.gz QZVGZUANLBHEJW-UHFFFAOYSA-N 1 0 487.629 4.404 50 0 JIAARO O=C([C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@H]12)N1CCOCC1 ZINC000230129639 570045372 /nfs/dbraw/zinc/04/53/72/570045372.db2.gz WDFKFJPXMZHUFO-FYYLOGMGSA-N 1 0 493.957 4.081 50 0 JIAARO COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(F)cc3)C[C@H]1[C@@H](C(=O)NCc1cccc(F)c1)C2 ZINC000230129892 570045479 /nfs/dbraw/zinc/04/54/79/570045479.db2.gz PIRNAYKFZJVPPX-BDYUSTAISA-N 1 0 477.555 4.153 50 0 JIAARO COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(F)cc3)C[C@H]1[C@@H](C(=O)NCc1ccccc1F)C2 ZINC000230129905 570045496 /nfs/dbraw/zinc/04/54/96/570045496.db2.gz QLIWHDWHGHXULO-IGKIAQTJSA-N 1 0 477.555 4.153 50 0 JIAARO C[C@@H]1CCC[C@H](NC(=O)[C@]2(C)Cn3c4ccccc4nc3C(=O)N2CCC[NH+]2CCCCCC2)[C@H]1C ZINC000245228527 570055483 /nfs/dbraw/zinc/05/54/83/570055483.db2.gz IWZQPZZNBSRXNY-NXRFZHLESA-N 1 0 493.696 4.458 50 0 JIAARO COCCN(C[C@@H]1C[N@H+](Cc2cccc(C(F)(F)F)c2)C[C@H]1c1cccc(F)c1)C(=O)COC ZINC000245281409 570062223 /nfs/dbraw/zinc/06/22/23/570062223.db2.gz YMUBPHOVVWBRNV-REWPJTCUSA-N 1 0 482.518 4.182 50 0 JIAARO COC(=O)c1c(C)c(C)sc1N1C(=O)[C@H]2[C@H](C(=O)C(C)(C)C)N3C=Cc4ccccc4[C@H]3[C@H]2C1=O ZINC000245310310 570063255 /nfs/dbraw/zinc/06/32/55/570063255.db2.gz ICVOBUZHHHQLHR-JSXRDJHFSA-N 1 0 492.597 4.282 50 0 JIAARO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)[C@H](C1CCCC1)N1CCN(C(=O)c2ccc(Cl)cc2)CC1 ZINC000245325972 570064428 /nfs/dbraw/zinc/06/44/28/570064428.db2.gz CIVHMCANLIANCG-BWKNWUBXSA-N 1 0 489.104 4.037 50 0 JIAARO CCCC(=O)OC[C@H](O)C[N@H+](CCCOC)Cc1c(-c2ccccc2)noc1N1CCCC[C@H]1C ZINC000245325966 570064446 /nfs/dbraw/zinc/06/44/46/570064446.db2.gz CEUSGVDIUWEPMM-FYYLOGMGSA-N 1 0 487.641 4.263 50 0 JIAARO COc1ccc(OC)c(NC(=O)[C@@H]2C[C@@H](CC(C)C)[NH2+][C@]23C(=O)Nc2c3cc(Cl)cc2C)c1 ZINC000247887831 570070631 /nfs/dbraw/zinc/07/06/31/570070631.db2.gz FBHMUIYEZZZGEI-GSQWSPMESA-N 1 0 471.985 4.476 50 0 JIAARO COc1ccc(Cn2c(CN3CCC(C(=O)Nc4ccncc4)CC3)nc3ccccc32)cc1 ZINC000247924144 570071179 /nfs/dbraw/zinc/07/11/79/570071179.db2.gz YREKWUKFNPCOLG-UHFFFAOYSA-N 1 0 455.562 4.339 50 0 JIAARO Cc1ccccc1N1CCN(C(=O)[C@@H]2CCC[N@@H+](Cc3nc4ccccc4n3C(C)C)C2)CC1 ZINC000248092803 570073943 /nfs/dbraw/zinc/07/39/43/570073943.db2.gz HJEAQCFEJGDROJ-HSZRJFAPSA-N 1 0 459.638 4.486 50 0 JIAARO CCCc1ccc(N2CCN(C(=O)[C@@H]3CCC[N@H+](Cc4nc5ccccc5n4C)C3)CC2)cc1 ZINC000248093084 570073995 /nfs/dbraw/zinc/07/39/95/570073995.db2.gz WLCJGSLJAITWHK-HSZRJFAPSA-N 1 0 459.638 4.087 50 0 JIAARO CCn1c2ccccc2nc1C[N@@H+]1CCC[C@H](C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1 ZINC000249692739 570078737 /nfs/dbraw/zinc/07/87/37/570078737.db2.gz MYVSPPXENHEIHA-FQEVSTJZSA-N 1 0 466.029 4.270 50 0 JIAARO CCC[N@H+]1CC(=Cc2cccc(OC)c2OC)C2=NC(=S)N[C@H](c3cccc(OC)c3OC)C2C1 ZINC000252634478 570089735 /nfs/dbraw/zinc/08/97/35/570089735.db2.gz WOJABXNGIBZIKD-IERWFCSNSA-N 1 0 495.645 4.303 50 0 JIAARO COc1ccc([C@H]2[C@H](C(=O)N(C)C[C@@H]3CCC[N@@H+]4CCCC[C@H]34)c3ccccc3C(=O)N2C)cc1 ZINC000253410098 570097578 /nfs/dbraw/zinc/09/75/78/570097578.db2.gz MVQUCZQSOGSQBX-XVZMSMGLSA-N 1 0 475.633 4.329 50 0 JIAARO C[NH+]1CCN(Cc2cc(-c3ccc(F)cc3)ccc2OCC(=O)N2CCc3ccccc3C2)CC1 ZINC000299764959 570175083 /nfs/dbraw/zinc/17/50/83/570175083.db2.gz XTGUBKBCKFXZSN-UHFFFAOYSA-N 1 0 473.592 4.204 50 0 JIAARO O=C(c1nn2c(c1Br)N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000000999548 194000658 /nfs/dbraw/zinc/00/06/58/194000658.db2.gz YSDCQNVXTAGNPT-OWCLPIDISA-N 1 0 498.347 4.226 50 0 JIAARO Cc1ccc(CNC(=O)[C@H]2CCC[N@H+](Cc3cnn(-c4ccccc4)c3-n3cccc3)C2)cc1 ZINC000002960544 194181581 /nfs/dbraw/zinc/18/15/81/194181581.db2.gz OXWJJWSYTHJQNV-DEOSSOPVSA-N 1 0 453.590 4.500 50 0 JIAARO Cc1ccccc1CNC(=O)C1CC[NH+](Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1 ZINC000002960482 194181752 /nfs/dbraw/zinc/18/17/52/194181752.db2.gz ILZSVZGAAUYRSU-UHFFFAOYSA-N 1 0 453.590 4.500 50 0 JIAARO CCn1c2ccc(S(=O)(=O)C(F)(F)F)cc2[n+](CC)c1/C=C/N(C(C)=O)c1ccccc1 ZINC000003186896 194236106 /nfs/dbraw/zinc/23/61/06/194236106.db2.gz PFOVFDATWLJCBO-UHFFFAOYSA-N 1 0 466.505 4.286 50 0 JIAARO CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NC[C@H](c2ccccc2)[NH+](C)C)c1 ZINC000003313029 194277323 /nfs/dbraw/zinc/27/73/23/194277323.db2.gz QKBHBJYTNOBGIU-XMMPIXPASA-N 1 0 486.037 4.193 50 0 JIAARO CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NC[C@@H](c2ccccc2)[NH+](C)C)c1 ZINC000003313027 194277415 /nfs/dbraw/zinc/27/74/15/194277415.db2.gz QKBHBJYTNOBGIU-DEOSSOPVSA-N 1 0 486.037 4.193 50 0 JIAARO CC[N@H+](C[C@@H](O)COC(c1ccc(F)cc1)c1ccc(F)cc1)C[C@@H](O)c1cccc(O)c1 ZINC000003328701 194284550 /nfs/dbraw/zinc/28/45/50/194284550.db2.gz FBXDKYVJRDKXJZ-JWQCQUIFSA-N 1 0 457.517 4.193 50 0 JIAARO COc1cccc([C@H](C[NH2+]C[C@H](O)COc2ccccc2F)c2c[nH]c3ccccc32)c1OC ZINC000003350667 194295590 /nfs/dbraw/zinc/29/55/90/194295590.db2.gz CFZGTTLUZSLOAR-RXVVDRJESA-N 1 0 464.537 4.486 50 0 JIAARO CCC[NH+](CCC)CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(C)[C@@H]1c1ccc(OC)cc1 ZINC000003661009 194355084 /nfs/dbraw/zinc/35/50/84/194355084.db2.gz XJLZVSNISYZEBS-JWQCQUIFSA-N 1 0 451.611 4.234 50 0 JIAARO CN(C)S(=O)(=O)c1ccc2c(c1)N(CCC[NH+]1CCC(CCO)CC1)c1ccccc1S2 ZINC000003813024 194361624 /nfs/dbraw/zinc/36/16/24/194361624.db2.gz JOMHSQGEWSNUKU-UHFFFAOYSA-N 1 0 475.680 4.024 50 0 world JIAARO CC[NH+](CC)CCCNC(=O)[C@H]1CCC(=O)N(c2ccc(OC)cc2)[C@H]1c1ccc(F)cc1 ZINC000004104194 194378109 /nfs/dbraw/zinc/37/81/09/194378109.db2.gz HUADSSMDNKAKND-ZCYQVOJMSA-N 1 0 455.574 4.167 50 0 JIAARO O=C(c1cnn2c1N[C@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000004374466 194388678 /nfs/dbraw/zinc/38/86/78/194388678.db2.gz CDPOFXVLELFQGF-NJAFHUGGSA-N 1 0 498.347 4.226 50 0 JIAARO COc1ccc2c(c1)CCc1c-2n[nH]c1C(=O)NCC1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000009728538 194926149 /nfs/dbraw/zinc/92/61/49/194926149.db2.gz ATGDOLZNEKJCJA-UHFFFAOYSA-N 1 0 464.997 4.479 50 0 JIAARO CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NC[C@H](c2cccs2)[NH+]2CCCC2)cc1 ZINC000009868059 195004790 /nfs/dbraw/zinc/00/47/90/195004790.db2.gz JQHGZDFQTNQUPO-JOCHJYFZSA-N 1 0 469.632 4.140 50 0 JIAARO COc1ccc([C@@H](CNC(=O)c2ccc(Cn3nnc4ccccc43)cc2)[NH+]2CCCC2)cc1 ZINC000009862906 195002295 /nfs/dbraw/zinc/00/22/95/195002295.db2.gz JOBCQTOLUNFFMW-AREMUKBSSA-N 1 0 455.562 4.055 50 0 JIAARO CCOC(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)c2cc3ccccc3cc2OC)c1 ZINC000009908024 195018935 /nfs/dbraw/zinc/01/89/35/195018935.db2.gz AWMABNLJPKJYFO-UHFFFAOYSA-N 1 0 461.562 4.419 50 0 JIAARO CC[NH+](CC)CCCNC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@H]1c1ccc(SC)cc1 ZINC000009936584 195028017 /nfs/dbraw/zinc/02/80/17/195028017.db2.gz NENCZCIXBDPDPF-RPBOFIJWSA-N 1 0 499.677 4.184 50 0 JIAARO COc1cccc([C@H](CNC(=O)Cn2c(COc3ccccc3)nc3ccccc32)[NH+](C)C)c1 ZINC000012602992 195048081 /nfs/dbraw/zinc/04/80/81/195048081.db2.gz FZORXRSUGSMAGZ-VWLOTQADSA-N 1 0 458.562 4.043 50 0 JIAARO CC[NH+]1CCN(c2ccc(Cl)cc2NC(=O)COc2ccc(Br)cc2)CC1 ZINC000012609410 195053662 /nfs/dbraw/zinc/05/36/62/195053662.db2.gz XAZCOIICTPKREY-UHFFFAOYSA-N 1 0 452.780 4.262 50 0 JIAARO CCC[NH+]1CCN(C(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc32)CC1 ZINC000012675673 195082070 /nfs/dbraw/zinc/08/20/70/195082070.db2.gz ZWKGEFDVODGELH-UHFFFAOYSA-N 1 0 467.997 4.397 50 0 JIAARO C[NH+](C)[C@H](CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)c1ccccc1 ZINC000012790120 195131178 /nfs/dbraw/zinc/13/11/78/195131178.db2.gz ZWPNCBPDCYPIHS-KAYWLYCHSA-N 1 0 484.600 4.425 50 0 JIAARO C[NH+](C)[C@@H](CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)c1ccccc1 ZINC000012790117 195131196 /nfs/dbraw/zinc/13/11/96/195131196.db2.gz ZWPNCBPDCYPIHS-SXOMAYOGSA-N 1 0 484.600 4.425 50 0 JIAARO Cc1ccccc1-c1ccc(C[N@H+]2CCc3nnc([C@H](C)NC(=O)c4ccco4)n3CC2)cc1 ZINC000020779210 195224669 /nfs/dbraw/zinc/22/46/69/195224669.db2.gz XHAVYKSRSRHVKH-FQEVSTJZSA-N 1 0 455.562 4.396 50 0 JIAARO CN(Cc1ccccc1)C(=O)COc1ccc(-c2ccc(F)cc2)cc1CN1CC[NH+](C)CC1 ZINC000020918620 195247102 /nfs/dbraw/zinc/24/71/02/195247102.db2.gz IGVWAVGFQSFTJI-UHFFFAOYSA-N 1 0 461.581 4.278 50 0 JIAARO O=c1c2c(ncn1CCc1ccccn1)sc1c2CC[C@H]([NH2+]Cc2c(F)cccc2F)C1 ZINC000020992118 195262503 /nfs/dbraw/zinc/26/25/03/195262503.db2.gz ADTMTUFYOFRRHL-INIZCTEOSA-N 1 0 452.530 4.021 50 0 JIAARO O=c1c2c(ncn1CCc1ccccn1)sc1c2CC[C@@H]([NH2+]Cc2ccc(F)cc2F)C1 ZINC000020997821 195264766 /nfs/dbraw/zinc/26/47/66/195264766.db2.gz AOINDBCKEYDOHZ-GOSISDBHSA-N 1 0 452.530 4.021 50 0 JIAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)C1CCN(c2nc3ccccc3n2Cc2ccc(C)cc2)CC1 ZINC000021159411 195286372 /nfs/dbraw/zinc/28/63/72/195286372.db2.gz REOASZAHPNDXTB-XMMPIXPASA-N 1 0 459.638 4.210 50 0 JIAARO O=C(COCc1cc(-c2cccs2)on1)NCCC[NH+]1CCC(Cc2ccccc2)CC1 ZINC000021528162 195306259 /nfs/dbraw/zinc/30/62/59/195306259.db2.gz VHUXCBZUKPNVIZ-UHFFFAOYSA-N 1 0 453.608 4.381 50 0 JIAARO CCOc1ccc(-c2c(C)nn3c2ncc(C(=O)NC[C@@H]2CCC[N@@H+]2CC)c3C)cc1OCC ZINC000021913894 195331333 /nfs/dbraw/zinc/33/13/33/195331333.db2.gz XOHYHRMBRACQRT-FQEVSTJZSA-N 1 0 465.598 4.025 50 0 JIAARO CCC[NH+]1CCN(CCCNC(=O)c2cc(-c3cccnc3)nc3ccc(Br)cc32)CC1 ZINC000021935022 195336193 /nfs/dbraw/zinc/33/61/93/195336193.db2.gz AZMPFELTFDTZPS-UHFFFAOYSA-N 1 0 496.453 4.207 50 0 JIAARO Cc1ccc(NC(=O)NC[C@@H]2CCC[N@@H+]([C@@H](C)C(=O)NC34CC5CC(CC(C5)C3)C4)C2)cc1 ZINC000058403108 195378862 /nfs/dbraw/zinc/37/88/62/195378862.db2.gz CHADOWLPNHLXKW-SBOBGEORSA-N 1 0 452.643 4.302 50 0 JIAARO C[C@@H](NC(=O)c1ccc(NC(=O)c2ccccc2)cc1)c1cc(F)ccc1N1CC[NH+](C)CC1 ZINC000058161401 195369239 /nfs/dbraw/zinc/36/92/39/195369239.db2.gz XYVNLFDKQGLXAZ-LJQANCHMSA-N 1 0 460.553 4.321 50 0 JIAARO Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4)CC3)cc2)cc1 ZINC000058176718 195372175 /nfs/dbraw/zinc/37/21/75/195372175.db2.gz UDMYTBARMDBGGJ-UHFFFAOYSA-N 1 0 477.630 4.120 50 0 JIAARO O=C(C[NH+]1CCC(Cc2ccccc2)CC1)NCCN1C(=O)S/C(=C/c2ccccc2Cl)C1=O ZINC000096399900 130077195 /nfs/dbraw/zinc/07/71/95/130077195.db2.gz ZHQNYRGMSLGSRG-HAVVHWLPSA-N 1 0 498.048 4.447 50 0 JIAARO CC(=O)N1CCC([NH+]2CCC([C@H](Cc3ccccc3F)N(C)C(=O)c3ccsc3)CC2)CC1 ZINC000014964182 519512141 /nfs/dbraw/zinc/51/21/41/519512141.db2.gz RGLKPKGTHNBUQT-VWLOTQADSA-N 1 0 471.642 4.293 50 0 JIAARO CC(C)CN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CC[NH+](C1Cc3ccccc3C1)CC2 ZINC000014753363 519719511 /nfs/dbraw/zinc/71/95/11/519719511.db2.gz XZGYVNWPWZESHF-UHFFFAOYSA-N 1 0 457.618 4.076 50 0 JIAARO CCC[NH+]1CCN(C(=O)[C@H](C)C2CCN(C(=O)c3sc(-c4ccc(F)cc4)nc3C)CC2)CC1 ZINC000065006988 519856499 /nfs/dbraw/zinc/85/64/99/519856499.db2.gz WJSNXRZXVYNKRK-GOSISDBHSA-N 1 0 486.657 4.300 50 0 JIAARO CCC[NH+]1CCN(c2ncnc3sc(C(=O)NCc4ccccc4Br)c(C)c32)CC1 ZINC000033048468 519860868 /nfs/dbraw/zinc/86/08/68/519860868.db2.gz XPDGHFYWOINHSU-UHFFFAOYSA-N 1 0 488.455 4.224 50 0 JIAARO CCOC[C@@H](O)C[N@H+](CCC(C)C)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1 ZINC000036309861 520092128 /nfs/dbraw/zinc/09/21/28/520092128.db2.gz ZXNHOOYOSGDGRG-URXFXBBRSA-N 1 0 492.657 4.138 50 0 JIAARO CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1)C[C@@H]1CCCO1 ZINC000036307258 520154683 /nfs/dbraw/zinc/15/46/83/520154683.db2.gz 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O=C(Cc1ccc(N2CCC([NH2+]C3Cc4ccccc4C3)CC2)cc1)NCCc1cccc(F)c1 ZINC000012218860 527234188 /nfs/dbraw/zinc/23/41/88/527234188.db2.gz BOHZAJZNENIGCS-UHFFFAOYSA-N 1 0 471.620 4.453 50 0 JIAARO O=C(Cn1ncc2c3ccccc3n(Cc3cccc(Cl)c3)c2c1=O)NCCC[NH+]1CCCCC1 ZINC000008610997 527424275 /nfs/dbraw/zinc/42/42/75/527424275.db2.gz XAXNHDBGRPCXMK-UHFFFAOYSA-N 1 0 492.023 4.045 50 0 JIAARO Cn1nc(C(=O)N2CCc3ccccc3C2)c2c1CC[C@H]([NH2+]Cc1nc(-c3ccccc3)cs1)C2 ZINC000014741692 527543012 /nfs/dbraw/zinc/54/30/12/527543012.db2.gz FGQREMHISJEJNH-QFIPXVFZSA-N 1 0 483.641 4.389 50 0 JIAARO Cc1nn(C)cc1C[N@@H+](C)[C@H](Cc1ccc(F)cc1)C1CCN(C(=O)c2cc(CC(C)C)n[nH]2)CC1 ZINC000020451879 527691460 /nfs/dbraw/zinc/69/14/60/527691460.db2.gz VVABUKGRVQZMBH-HHHXNRCGSA-N 1 0 494.659 4.385 50 0 JIAARO Cc1nn(C)cc1C[N@H+](C)[C@H](Cc1ccc(F)cc1)C1CCN(C(=O)CSc2ccccn2)CC1 ZINC000020453516 527691771 /nfs/dbraw/zinc/69/17/71/527691771.db2.gz KXHUIYSQZZMMLY-RUZDIDTESA-N 1 0 495.668 4.337 50 0 JIAARO CC1(C)CC(N2CC(=O)N3[C@@H](Cc4c5ccccc5[nH]c4[C@@H]3c3ccccc3)C2=O)CC(C)(C)[NH2+]1 ZINC000002151836 554070198 /nfs/dbraw/zinc/07/01/98/554070198.db2.gz NXXNCANXQQZIEB-OZXSUGGESA-N 1 0 470.617 4.162 50 0 biogenic JIAARO CCOC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CC[N@H+]1C[C@H](C)C[C@H](C)C1 ZINC000002214980 554097327 /nfs/dbraw/zinc/09/73/27/554097327.db2.gz RTFXAOMLPGDHGW-OKILXGFUSA-N 1 0 450.377 4.414 50 0 JIAARO CC[NH+](CC)CCNc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)C[C@](C)(CC)OC3 ZINC000002403935 554187455 /nfs/dbraw/zinc/18/74/55/554187455.db2.gz IJTMKXQPXKAOSO-VWLOTQADSA-N 1 0 484.670 4.071 50 0 JIAARO CCCC[NH2+]C[C@@H](O)COc1c2sc3nc4n(c(=O)c3c2ccc1Br)CCCCC4 ZINC000002895920 554409818 /nfs/dbraw/zinc/40/98/18/554409818.db2.gz ZMDCUAVEWIFNMR-CQSZACIVSA-N 1 0 494.455 4.230 50 0 JIAARO CCOC(=O)N1CCC(NC(=O)C2CC[NH+](Cc3nc(-c4ccc(CC)cc4)oc3C)CC2)CC1 ZINC000006577110 554552210 /nfs/dbraw/zinc/55/22/10/554552210.db2.gz XWKBKMVHJOISAP-UHFFFAOYSA-N 1 0 482.625 4.162 50 0 JIAARO CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NC[C@@H](c2ccccc2)[NH+]2CCCC2)cc1 ZINC000008895072 554784691 /nfs/dbraw/zinc/78/46/91/554784691.db2.gz ODLULHKULNBXFU-VWLOTQADSA-N 1 0 463.603 4.079 50 0 JIAARO CC[N@@H+]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(OC(=O)c4ccco4)c(OC)c2)N3)C1 ZINC000008928016 554825526 /nfs/dbraw/zinc/82/55/26/554825526.db2.gz WKXYYMWMSRXQPZ-FQEVSTJZSA-N 1 0 453.520 4.376 50 0 JIAARO CCOc1ccccc1C[NH+]1CCC(C(=O)N2CCN(c3ccccc3OCC)CC2)CC1 ZINC000008986630 554849415 /nfs/dbraw/zinc/84/94/15/554849415.db2.gz RYUSPOKNAVCBHR-UHFFFAOYSA-N 1 0 451.611 4.045 50 0 JIAARO COc1cc(NC(=O)c2cnn(-c3ccccc3Cl)c2C2CC[NH2+]CC2)cc(OC)c1OC ZINC000009227377 555000257 /nfs/dbraw/zinc/00/02/57/555000257.db2.gz CWUDFUJOQQYZER-UHFFFAOYSA-N 1 0 470.957 4.271 50 0 JIAARO CC[NH+](CC)CCCNC(=O)C1CCN(C(=O)c2ccc(-n3ccc4ccccc43)s2)CC1 ZINC000009229215 555003516 /nfs/dbraw/zinc/00/35/16/555003516.db2.gz UTTPMKUSUYGXFH-UHFFFAOYSA-N 1 0 466.651 4.392 50 0 JIAARO CCCCN(C1CC[NH+](C)CC1)S(=O)(=O)c1ccc(-c2cc(C(F)(F)F)on2)s1 ZINC000009268855 555043937 /nfs/dbraw/zinc/04/39/37/555043937.db2.gz UXIVMNIKBODTOF-UHFFFAOYSA-N 1 0 451.536 4.307 50 0 JIAARO CC(C)CC[NH+]1CCC(CNS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)on3)s2)CC1 ZINC000009268851 555043946 /nfs/dbraw/zinc/04/39/46/555043946.db2.gz ODOHXIQFPWBISQ-UHFFFAOYSA-N 1 0 465.563 4.458 50 0 JIAARO CCOC(=O)c1c(NC(=O)COC(=O)Cc2c[nH]c3ccccc23)sc2c1CC(C)(C)[NH2+]C2(C)C ZINC000009464890 555237913 /nfs/dbraw/zinc/23/79/13/555237913.db2.gz WLZWFWRBIJAKKB-UHFFFAOYSA-N 1 0 497.617 4.290 50 0 JIAARO CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CC[NH+]1CCN(c2cc(Cl)ccc2C)CC1 ZINC000009477804 555259269 /nfs/dbraw/zinc/25/92/69/555259269.db2.gz DPOBTXXZONPRBR-UHFFFAOYSA-N 1 0 499.011 4.466 50 0 JIAARO CN1c2cc(C(=O)NCC3CC[NH+](Cc4ccc(Cl)cc4)CC3)ccc2N2CCCC[C@@H]2C1=O ZINC000009528833 555322739 /nfs/dbraw/zinc/32/27/39/555322739.db2.gz VPFPDIUZFOXGEX-XMMPIXPASA-N 1 0 481.040 4.317 50 0 JIAARO Cc1cccc(N2CC[N@@H+](CCCNC(=O)c3noc4c3CCc3sccc3-4)C[C@@H]2C)c1 ZINC000009642637 555355322 /nfs/dbraw/zinc/35/53/22/555355322.db2.gz LXZUJJBOXMSBLM-SFHVURJKSA-N 1 0 450.608 4.141 50 0 JIAARO O=C(N[C@H](Cc1ccccc1)C(=O)NC1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000009666704 555379831 /nfs/dbraw/zinc/37/98/31/555379831.db2.gz WOTJVVSNDDMGMZ-AREMUKBSSA-N 1 0 476.020 4.462 50 0 JIAARO O=C(C1CC[NH+](Cc2ccc(OCc3ccccc3)cc2)CC1)N(CCO)Cc1ccccc1 ZINC000013465492 555401640 /nfs/dbraw/zinc/40/16/40/555401640.db2.gz QJDGMYAJFWEMBQ-UHFFFAOYSA-N 1 0 458.602 4.499 50 0 JIAARO CCC[NH+](CCC)CCCNC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c1c1ccccc1n2C ZINC000009681811 555409791 /nfs/dbraw/zinc/40/97/91/555409791.db2.gz AXHNJHLEKMWXJU-UHFFFAOYSA-N 1 0 489.620 4.128 50 0 JIAARO COc1ccc(Cn2ccc3nc(C)c(C(=O)NC4CC[NH+](Cc5ccccc5)CC4)cc3c2=O)cc1 ZINC000009686068 555414700 /nfs/dbraw/zinc/41/47/00/555414700.db2.gz PAAAXBJFJYPLHG-UHFFFAOYSA-N 1 0 496.611 4.156 50 0 JIAARO Cc1ccc(S(=O)(=O)CCC(=O)N(CCC[NH+](C)C)c2nc3c(cccc3Cl)s2)cc1 ZINC000009707962 555432168 /nfs/dbraw/zinc/43/21/68/555432168.db2.gz HSOFXSKMYXFKIA-UHFFFAOYSA-N 1 0 480.055 4.407 50 0 JIAARO O=C(NCc1ccccc1C[NH+]1CCCC1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 ZINC000009712498 555437152 /nfs/dbraw/zinc/43/71/52/555437152.db2.gz PCEOFPJRUBEJRR-UHFFFAOYSA-N 1 0 467.566 4.152 50 0 JIAARO O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000009728961 555463217 /nfs/dbraw/zinc/46/32/17/555463217.db2.gz HZPXFGUCZMECGY-UHFFFAOYSA-N 1 0 476.577 4.045 50 0 JIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)[C@H]1CCCN(S(=O)(=O)c2cccc3ccccc32)C1 ZINC000013563340 555498357 /nfs/dbraw/zinc/49/83/57/555498357.db2.gz AMCLTFPPBUYLHJ-DEOSSOPVSA-N 1 0 491.657 4.021 50 0 JIAARO O=C1CCCN1c1ccc(CN2C(=O)C[C@@H]([NH+]3CCC(CCc4ccc(Cl)cc4)CC3)C2=O)cc1 ZINC000019890306 555529824 /nfs/dbraw/zinc/52/98/24/555529824.db2.gz SBQQLQBUPWDWBV-RUZDIDTESA-N 1 0 494.035 4.439 50 0 JIAARO Nc1nc(CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)nc(Nc2ccc(F)cc2)n1 ZINC000019899205 555534798 /nfs/dbraw/zinc/53/47/98/555534798.db2.gz KAJNHDLFFALKAW-UHFFFAOYSA-N 1 0 469.568 4.244 50 0 JIAARO Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCC[NH+](CC(C)C)CC(C)C)cc2)cc1 ZINC000009833409 555535845 /nfs/dbraw/zinc/53/58/45/555535845.db2.gz KVLQTXKQEYYFPG-UHFFFAOYSA-N 1 0 473.683 4.207 50 0 JIAARO CC[NH+]1CCN(c2cc(C)c3cc(NC(=S)N4CCN(c5ccccc5F)CC4)ccc3n2)CC1 ZINC000020153502 555672798 /nfs/dbraw/zinc/67/27/98/555672798.db2.gz FULWIWRWOXIENS-UHFFFAOYSA-N 1 0 492.668 4.343 50 0 JIAARO Cc1cccc(N2CCN(C(=S)Nc3ccc4nc(N5CC[NH+](C)CC5)cc(C)c4c3)CC2)c1C ZINC000020153831 555673345 /nfs/dbraw/zinc/67/33/45/555673345.db2.gz WXEINBUODAZFBY-UHFFFAOYSA-N 1 0 488.705 4.431 50 0 JIAARO Cc1cc(Br)ccc1NC(=O)CNC(=O)C[NH2+][C@@H](C)c1cccc2ccccc21 ZINC000014094367 555686454 /nfs/dbraw/zinc/68/64/54/555686454.db2.gz LAVNTUNCRSVEPQ-INIZCTEOSA-N 1 0 454.368 4.316 50 0 JIAARO CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CC[NH+](CC)CC)cc1OC ZINC000011614761 555791685 /nfs/dbraw/zinc/79/16/85/555791685.db2.gz DKPWMFMCIWFAOK-DEOSSOPVSA-N 1 0 464.562 4.396 50 0 JIAARO O=C(NC[C@@H]1CCC2(CC[NH+](Cc3ccncc3)CC2)O1)c1csc(-c2cccs2)n1 ZINC000011782692 555813436 /nfs/dbraw/zinc/81/34/36/555813436.db2.gz LMWDJDQHQREYEL-SFHVURJKSA-N 1 0 454.621 4.210 50 0 JIAARO CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H]([NH2+]CC1(c3ccccc3)CCOCC1)C2 ZINC000014534403 555822862 /nfs/dbraw/zinc/82/28/62/555822862.db2.gz WYNRBSMOCDXPFQ-HSZRJFAPSA-N 1 0 464.654 4.115 50 0 JIAARO CC(C)[C@H](NC(=O)c1ccccn1)c1nnc2n1CC[N@@H+](Cc1ccc3c(c1)Cc1ccccc1-3)CC2 ZINC000011814701 555829901 /nfs/dbraw/zinc/82/99/01/555829901.db2.gz LFTMKNJRZKLVKR-NDEPHWFRSA-N 1 0 492.627 4.430 50 0 JIAARO Cc1ccc(CC[NH2+]Cc2cccn2-c2nnc(N3CCN(c4ccccc4)CC3)s2)cc1 ZINC000020576461 555831054 /nfs/dbraw/zinc/83/10/54/555831054.db2.gz RXKATGQEALEWTD-UHFFFAOYSA-N 1 0 458.635 4.296 50 0 JIAARO CCOC(=O)[C@]1(CCOc2ccccc2)CCC[N@@H+](C2CCN(Cc3ccccn3)CC2)C1 ZINC000011820913 555831262 /nfs/dbraw/zinc/83/12/62/555831262.db2.gz ISZSBZITNVMXOD-MHZLTWQESA-N 1 0 451.611 4.160 50 0 JIAARO COc1ccc(CCc2nc3cccnc3n2C2CCN(C(=O)[C@H]3CCCCC[N@@H+]3C)CC2)cc1 ZINC000015068604 555868681 /nfs/dbraw/zinc/86/86/81/555868681.db2.gz ZRAFCTWLHYKFEU-RUZDIDTESA-N 1 0 475.637 4.263 50 0 JIAARO CC(C)(C)NC(=O)c1cn(C2CCCCC2)cc(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)c1=O ZINC000015069264 555869148 /nfs/dbraw/zinc/86/91/48/555869148.db2.gz XSJFBUZYOTXURY-UHFFFAOYSA-N 1 0 492.664 4.276 50 0 JIAARO COc1cccc(C[C@H](C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)[N@H+](C)Cc2ccccn2)c1 ZINC000011981119 555876432 /nfs/dbraw/zinc/87/64/32/555876432.db2.gz GQARTBAGNUITFQ-AREMUKBSSA-N 1 0 487.600 4.414 50 0 JIAARO Cc1cccc(N2CCN(C(=O)CC[N@H+]3Cc4ccccc4O[C@@H](c4ccccc4F)C3)CC2)n1 ZINC000012042619 555895143 /nfs/dbraw/zinc/89/51/43/555895143.db2.gz NRVXBMZGHBFEFM-AREMUKBSSA-N 1 0 474.580 4.204 50 0 JIAARO O=C(c1cc(C(c2ccccc2)c2ccccc2)no1)N1CCC([N@@H+]2CCC[C@@H](CO)C2)CC1 ZINC000012054306 555897617 /nfs/dbraw/zinc/89/76/17/555897617.db2.gz MQWAABLTBTVDSX-OAQYLSRUSA-N 1 0 459.590 4.164 50 0 JIAARO CCn1c(-c2cccc(OC)c2)nc2cc(NC(C)=O)cc(C(=O)NCC(C)(C)C[NH+](C)C)c21 ZINC000012097211 555904802 /nfs/dbraw/zinc/90/48/02/555904802.db2.gz IQSZYMLQOQBDAI-UHFFFAOYSA-N 1 0 465.598 4.008 50 0 JIAARO CC(C)C(=O)N1CCN(CCOc2ccc(C[N@H+](C)Cc3ccc4ncccc4c3)cc2)CC1 ZINC000012099214 555906294 /nfs/dbraw/zinc/90/62/94/555906294.db2.gz YACBPQLJIYSWER-UHFFFAOYSA-N 1 0 460.622 4.046 50 0 JIAARO O=C(c1ccc(N2CCC([NH2+]Cc3scnc3-c3ccccc3)CC2)cc1)N1CCC[C@@H](CO)C1 ZINC000012184124 555936080 /nfs/dbraw/zinc/93/60/80/555936080.db2.gz UIAYHUIIRCULLM-OAQYLSRUSA-N 1 0 490.673 4.413 50 0 JIAARO Cc1c(Cl)cccc1-n1ncc(C(=O)Nc2ccc3c(c2)OCCO3)c1C1CC[NH2+]CC1 ZINC000015727095 555966303 /nfs/dbraw/zinc/96/63/03/555966303.db2.gz MVFLGBNLQPTWAS-UHFFFAOYSA-N 1 0 452.942 4.325 50 0 JIAARO CCOC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)CN1CC[NH+](CC)CC1 ZINC000022912320 555968107 /nfs/dbraw/zinc/96/81/07/555968107.db2.gz UWTOOCJOCPPWHA-UHFFFAOYSA-N 1 0 457.640 4.465 50 0 JIAARO Cc1nn(-c2ccccc2)cc1-c1noc(C(=O)NCC2CC[NH+](Cc3ccc(F)cc3)CC2)n1 ZINC000015729687 555970373 /nfs/dbraw/zinc/97/03/73/555970373.db2.gz NETYDIFWKYVPCL-UHFFFAOYSA-N 1 0 474.540 4.012 50 0 JIAARO Cc1ccc(C[NH+]2CCC(CNS(=O)(=O)c3ccc4c(c3)NC(=O)C[C@H](C)S4)CC2)cc1 ZINC000015730947 555973156 /nfs/dbraw/zinc/97/31/56/555973156.db2.gz MWSJPHLMWZCVKN-SFHVURJKSA-N 1 0 473.664 4.008 50 0 JIAARO COc1ccc(-c2nc3sc(C(=O)N4CCCCC4)c(OCC[NH+](C)C)c3c(C)n2)cc1 ZINC000012390698 555973860 /nfs/dbraw/zinc/97/38/60/555973860.db2.gz XTNFIYIOFJHBCG-UHFFFAOYSA-N 1 0 454.596 4.242 50 0 JIAARO Cc1nn(-c2ccc(N3CCCCC3)nn2)c(C)c1CCC(=O)Nc1cccc(C[NH+]2CCCC2)c1 ZINC000015734442 555980074 /nfs/dbraw/zinc/98/00/74/555980074.db2.gz HUWRJHGKSCZFSN-UHFFFAOYSA-N 1 0 487.652 4.437 50 0 JIAARO O=C(NCCC[NH+]1CCC(Cc2ccccc2)CC1)[C@@H]1CCCN(c2nc3cccnc3s2)C1 ZINC000015770439 555988806 /nfs/dbraw/zinc/98/88/06/555988806.db2.gz RYEBUAXBXNLOSG-HSZRJFAPSA-N 1 0 477.678 4.369 50 0 JIAARO Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC[C@@H](c3ccco3)[NH+]3CCCCC3)c2)cc1F ZINC000012520979 555991860 /nfs/dbraw/zinc/99/18/60/555991860.db2.gz XBHAMRJXWBLMSP-QHCPKHFHSA-N 1 0 485.581 4.485 50 0 JIAARO O=C(NC[C@H](c1ccco1)[NH+]1CCCCC1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 ZINC000012520934 555991948 /nfs/dbraw/zinc/99/19/48/555991948.db2.gz YTWIDFDBUNDIDU-JOCHJYFZSA-N 1 0 471.554 4.177 50 0 JIAARO CC[NH+]1CCN([C@@H](c2ccc(Cl)cc2)c2c(O)cc(C)n(Cc3ccccc3)c2=O)CC1 ZINC000023086404 556007371 /nfs/dbraw/zinc/00/73/71/556007371.db2.gz GQZKHLXZAJRKDI-VWLOTQADSA-N 1 0 451.998 4.291 50 0 JIAARO CCc1ccc(Nc2nnc(SCC(=O)N[C@@H]3CC[N@H+](Cc4ccccc4)C3)s2)cc1 ZINC000012545234 556021388 /nfs/dbraw/zinc/02/13/88/556021388.db2.gz PTQMTUKAFPAIMQ-HXUWFJFHSA-N 1 0 453.637 4.327 50 0 JIAARO CCOC(=O)c1oc2ccc(S(=O)(=O)N3CCC(C[NH+]4CCC(C)CC4)CC3)cc2c1C ZINC000015861283 556033914 /nfs/dbraw/zinc/03/39/14/556033914.db2.gz MQYQBKRHCLOYDJ-UHFFFAOYSA-N 1 0 462.612 4.051 50 0 JIAARO CC(C)Cc1ccc(S(=O)(=O)Nc2ccc(N3CC[NH2+]CC3)c(C(=O)N3CCCCCC3)c2)cc1 ZINC000015870837 556051461 /nfs/dbraw/zinc/05/14/61/556051461.db2.gz BGXXFHOKWGNURI-UHFFFAOYSA-N 1 0 498.693 4.112 50 0 JIAARO CC[NH+](CC)C[C@H](C)CNC(=O)c1oc2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2c1C ZINC000015894666 556061730 /nfs/dbraw/zinc/06/17/30/556061730.db2.gz STQPTLMHRFTBFQ-GUDVDZBRSA-N 1 0 477.671 4.116 50 0 JIAARO COc1ccc([C@@H](CNC(=O)[C@@H](CCSC)NC(=O)c2ccccc2Cl)[NH+]2CCCC2)cc1 ZINC000023485790 556075429 /nfs/dbraw/zinc/07/54/29/556075429.db2.gz RTGSJXCUAHLLBR-DHIUTWEWSA-N 1 0 490.069 4.153 50 0 JIAARO COc1ccc([C@@H](CNC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)[NH+]2CCCC2)cc1 ZINC000023487402 556075719 /nfs/dbraw/zinc/07/57/19/556075719.db2.gz AOFWWZUQCGQBHC-JOCHJYFZSA-N 1 0 476.543 4.279 50 0 JIAARO Cc1oc(-c2ccc(Cl)cc2)nc1C[S@](=O)CC(=O)NCCC[N@H+]1C[C@H](C)C[C@H](C)C1 ZINC000015944428 556080948 /nfs/dbraw/zinc/08/09/48/556080948.db2.gz HVFPVNVZGVJZOV-WORKWWTESA-N 1 0 466.047 4.036 50 0 JIAARO C[N@H+](CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)[C@H]1CCc2ccccc21 ZINC000024977108 556167054 /nfs/dbraw/zinc/16/70/54/556167054.db2.gz JQQANHMVGAWCJM-NRFANRHFSA-N 1 0 462.015 4.072 50 0 JIAARO CCOc1ccccc1N1CCN(C(=O)NCc2ccc(C[NH+]3CCC(C)CC3)cc2)CC1 ZINC000026381831 556252810 /nfs/dbraw/zinc/25/28/10/556252810.db2.gz SVYNWTHINFNLEG-UHFFFAOYSA-N 1 0 450.627 4.349 50 0 JIAARO c1c(C[NH2+]Cc2ccccc2CN2CCOCC2)c(-c2cccnc2)nn1Cc1ccccc1 ZINC000017318148 556258590 /nfs/dbraw/zinc/25/85/90/556258590.db2.gz ICVPQMUUFGUQEY-UHFFFAOYSA-N 1 0 453.590 4.115 50 0 JIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 ZINC000017363057 556259796 /nfs/dbraw/zinc/25/97/96/556259796.db2.gz HOPVVALNHWXVSI-UHFFFAOYSA-N 1 0 467.566 4.021 50 0 JIAARO Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1ccc(C[NH+]2CCCCC2)cc1 ZINC000017863043 556269429 /nfs/dbraw/zinc/26/94/29/556269429.db2.gz OHJZWPWPMLDACO-UHFFFAOYSA-N 1 0 458.400 4.454 50 0 JIAARO COc1cccc([C@H](CNC(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)[NH+]2CCCC2)c1 ZINC000017909230 556270627 /nfs/dbraw/zinc/27/06/27/556270627.db2.gz BBAHTEQCMGEPKW-SANMLTNESA-N 1 0 473.573 4.171 50 0 JIAARO CCC[NH+]1CCN([C@H]2CCc3c(sc4ncn(CCc5ccccc5Cl)c(=O)c34)C2)CC1 ZINC000019228521 556336109 /nfs/dbraw/zinc/33/61/09/556336109.db2.gz QGYWJOOVZUQHFU-IBGZPJMESA-N 1 0 471.070 4.239 50 0 JIAARO COc1ccc([C@H](CNC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)[NH+]2CCCC2)cc1 ZINC000013121177 556336281 /nfs/dbraw/zinc/33/62/81/556336281.db2.gz IRENMABSRBJIAB-VWLOTQADSA-N 1 0 479.602 4.063 50 0 JIAARO COc1cccc(-c2nc(C(=O)Nc3ccc(N4CC[NH+](C)CC4)cc3C)cs2)c1OC ZINC000029508995 556352566 /nfs/dbraw/zinc/35/25/66/556352566.db2.gz WLTILHACRGPDGY-UHFFFAOYSA-N 1 0 452.580 4.140 50 0 JIAARO COc1ccc([C@@H]2[C@@H](NC(=O)c3cccc(C)c3)C(=O)N/[N+]2=C\c2ccc(C(C)C)cc2)cc1 ZINC000030834226 556375403 /nfs/dbraw/zinc/37/54/03/556375403.db2.gz MLAJUFHXEJLAMC-PUOSSFLQSA-O 1 0 456.566 4.143 50 0 JIAARO NN=c1nc(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c2cnn(-c3ccccc3)c2[nH]1 ZINC000019799267 556376521 /nfs/dbraw/zinc/37/65/21/556376521.db2.gz JABHXUZFUNODOX-UHFFFAOYSA-N 1 0 476.588 4.013 50 0 JIAARO C[NH+]1CCC2(CC1)C[C@@H](NC(=O)[C@H]1CCCN(C(=O)c3ccc(Cl)cc3)C1)c1ccccc1O2 ZINC000032678757 556470171 /nfs/dbraw/zinc/47/01/71/556470171.db2.gz FCTZOKMACCURIP-NZQKXSOJSA-N 1 0 482.024 4.297 50 0 JIAARO COc1ccc([C@@H](CNC(=O)c2cc(C)nc3c2nc2n3CCCCC2)[NH+]2CCCCC2)cc1 ZINC000032908094 556532215 /nfs/dbraw/zinc/53/22/15/556532215.db2.gz XBMGKWUEQBHJCN-HSZRJFAPSA-N 1 0 461.610 4.432 50 0 JIAARO CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)NC[C@H](C(C)C)[NH+]1CCC(C)CC1 ZINC000032914913 556538784 /nfs/dbraw/zinc/53/87/84/556538784.db2.gz UEXFBGMGOMTQMA-LEWJYISDSA-N 1 0 454.080 4.064 50 0 JIAARO CC[NH+](CC)CCNC(=O)c1ccc(NC(=O)COc2ccccc2Cc2ccccc2)cc1 ZINC000032958322 556572224 /nfs/dbraw/zinc/57/22/24/556572224.db2.gz CMXIJJFMFCVQKC-UHFFFAOYSA-N 1 0 459.590 4.367 50 0 JIAARO COc1ccccc1C(=O)Nc1ccc2c(c1)nc(CC[NH+]1CCN(c3ccccc3)CC1)n2C ZINC000057264304 569594946 /nfs/dbraw/zinc/59/49/46/569594946.db2.gz NDZISKMUANUFSN-UHFFFAOYSA-N 1 0 469.589 4.199 50 0 JIAARO COc1ccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](Cc4ccccc4)CC3)cc2)cc1OC ZINC000057254368 569595022 /nfs/dbraw/zinc/59/50/22/569595022.db2.gz JMIZDLIDNDWMPQ-UHFFFAOYSA-N 1 0 490.629 4.153 50 0 JIAARO Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)nc(CC[NH+]2CCN(c4ccccc4)CC2)n3C)cc1 ZINC000057264374 569595062 /nfs/dbraw/zinc/59/50/62/569595062.db2.gz IHPMNBNPOKIVNH-UHFFFAOYSA-N 1 0 489.645 4.047 50 0 JIAARO C[C@@H]([NH2+]CC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)c1cccs1 ZINC000008734745 569601763 /nfs/dbraw/zinc/60/17/63/569601763.db2.gz KBFFNCBUPDFVIP-OAHLLOKOSA-N 1 0 456.033 4.256 50 0 JIAARO CCN(CC)S(=O)(=O)c1cccc(NC(=O)C[NH2+]C2(c3ccc(Br)cc3)CCC2)c1 ZINC000062573839 569611377 /nfs/dbraw/zinc/61/13/77/569611377.db2.gz QNDAMWBYAQOAOE-UHFFFAOYSA-N 1 0 494.455 4.087 50 0 JIAARO O=C(Nc1ccc(Cl)cn1)[C@@H]1CCC[N@@H+](Cn2ccc(=O)c3cccc(OC(F)(F)F)c32)C1 ZINC000062640144 569614082 /nfs/dbraw/zinc/61/40/82/569614082.db2.gz HMVVLSRZNVOKOA-CQSZACIVSA-N 1 0 480.874 4.257 50 0 JIAARO Cc1cc2nc(C)c(=O)n(Cc3ccc(C(=O)NCCC[N@H+]4CCCC[C@@H]4C)cc3)c2cc1C ZINC000033006081 569614611 /nfs/dbraw/zinc/61/46/11/569614611.db2.gz KURWAGXKQISIEU-NRFANRHFSA-N 1 0 460.622 4.364 50 0 JIAARO COc1cc2nc(N3CC[NH+](Cc4ccccc4)CC3)n3nc(-c4ccccc4)nc3c2cc1OC ZINC000063494690 569615304 /nfs/dbraw/zinc/61/53/04/569615304.db2.gz UWHQALQLPFCCEF-UHFFFAOYSA-N 1 0 480.572 4.284 50 0 JIAARO Cc1ccsc1C[NH+]1CCN(c2cccc3c2C(=O)N([C@H](C)c2nccs2)C3=O)CC1 ZINC000064093254 569616123 /nfs/dbraw/zinc/61/61/23/569616123.db2.gz WOZLYVXVNNLTBQ-MRXNPFEDSA-N 1 0 452.605 4.192 50 0 JIAARO Cc1cc2c(cc3n2C[C@@](C)(C(=O)NC2CCCCC2)N(CC[NH+]2CCCCCC2)C3=O)o1 ZINC000033331899 569624334 /nfs/dbraw/zinc/62/43/34/569624334.db2.gz NZGBDCUGKRRZKU-SANMLTNESA-N 1 0 454.615 4.082 50 0 JIAARO CCc1ccc(-c2nc3sc(N(C)CC(=O)NCC[NH+](CC)CC)nn3c2NC(C)(C)C)cc1 ZINC000064703742 569624534 /nfs/dbraw/zinc/62/45/34/569624534.db2.gz ALYWPZNCRINAFW-UHFFFAOYSA-N 1 0 485.702 4.125 50 0 JIAARO Cc1ccc(-c2noc(-c3cccc(S(=O)(=O)NCCC[NH+]4CCCCCC4)c3)n2)cc1 ZINC000064747803 569626159 /nfs/dbraw/zinc/62/61/59/569626159.db2.gz XWBDPUYQJOBWBZ-UHFFFAOYSA-N 1 0 454.596 4.256 50 0 JIAARO Cc1ccc(C[N@@H+]2CC[C@H](CNC(=O)c3ccc4c(c3)nc(C)c(=O)n4Cc3ccccc3)C2)cc1 ZINC000064859519 569639170 /nfs/dbraw/zinc/63/91/70/569639170.db2.gz VGQVGABCBGMLNO-RUZDIDTESA-N 1 0 480.612 4.314 50 0 JIAARO COc1cccc(CC(=O)N2C[C@@H](C[NH+]3CCN(c4ccc(F)cc4)CC3)[C@@H](c3ccccc3)C2)c1 ZINC000034697725 569647674 /nfs/dbraw/zinc/64/76/74/569647674.db2.gz JRZRGRZCPAXMFW-VAVYLYDRSA-N 1 0 487.619 4.441 50 0 JIAARO O=C(NCC[NH+]1CCCC1)[C@@H]1C[C@@H](c2ccccc2)CN(C(=O)Nc2cccc(Cl)c2)C1 ZINC000034710340 569650647 /nfs/dbraw/zinc/65/06/47/569650647.db2.gz FTXAJRCCPCCQLZ-NHCUHLMSSA-N 1 0 455.002 4.190 50 0 JIAARO O=C(COc1ccc(-c2cnc3ccccc3n2)cc1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000065031479 569652077 /nfs/dbraw/zinc/65/20/77/569652077.db2.gz DHXQXCLQWWYMEE-UHFFFAOYSA-N 1 0 452.558 4.456 50 0 JIAARO CC[C@@H](C(=O)N1CCc2nc(N3CC[NH+](C4CCCCC4)CC3)nc(N(C)C)c2C1)c1ccccc1 ZINC000034756354 569656444 /nfs/dbraw/zinc/65/64/44/569656444.db2.gz NLLPOJBUHFBTQF-XMMPIXPASA-N 1 0 490.696 4.076 50 0 JIAARO O=C(NCCC[N@@H+]1CCc2ccccc2C1)c1ncoc1-c1ccccc1C(=O)N1CCCCC1 ZINC000065080036 569659428 /nfs/dbraw/zinc/65/94/28/569659428.db2.gz VTMQUEVKNISACG-UHFFFAOYSA-N 1 0 472.589 4.146 50 0 JIAARO CC(C)(C)CC(=O)N1CCN(C(=O)CC[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CC1 ZINC000034830468 569663815 /nfs/dbraw/zinc/66/38/15/569663815.db2.gz WGPOAMYNLUDCCW-VWLOTQADSA-N 1 0 471.642 4.332 50 0 JIAARO Cc1ccccc1[C@H]1c2ccsc2CC[N@H+]1[C@@H](C)C(=O)N1CCCN(C(=O)C(C)(C)C)CC1 ZINC000034830377 569663833 /nfs/dbraw/zinc/66/38/33/569663833.db2.gz FWOQIYZXXHKJHC-RDPSFJRHSA-N 1 0 467.679 4.500 50 0 JIAARO CC[NH+]1CCN(c2c(CN(CC(C)C)C(=O)CC(C)C)c(C)nn2-c2cccc(F)c2)CC1 ZINC000034831344 569664189 /nfs/dbraw/zinc/66/41/89/569664189.db2.gz MNGZPJGXRCIXAH-UHFFFAOYSA-N 1 0 457.638 4.492 50 0 JIAARO Cc1nn(-c2cccc(C)c2)c2nc(N(C)CC(=O)N3CC[NH+](C4CCCCC4)CC3)sc12 ZINC000065294111 569670239 /nfs/dbraw/zinc/67/02/39/569670239.db2.gz ANODXGGLGKWBJI-UHFFFAOYSA-N 1 0 466.655 4.012 50 0 JIAARO O=C(c1cnc(-c2ccc3c(c2)OCO3)nc1Nc1ccc(F)cc1)N1CC[NH+](C2CCCC2)CC1 ZINC000034921942 569672776 /nfs/dbraw/zinc/67/27/76/569672776.db2.gz STUBYVNNGNXLGC-UHFFFAOYSA-N 1 0 489.551 4.455 50 0 JIAARO CC[C@H]1CCCC[N@@H+]1Cc1ccc(CNC(=O)c2c(C)oc3ncn(CC(C)C)c(=O)c32)o1 ZINC000065329750 569674922 /nfs/dbraw/zinc/67/49/22/569674922.db2.gz DONYKKGNRVOAPN-SFHVURJKSA-N 1 0 454.571 4.241 50 0 JIAARO COc1ccc2cc(C(=O)N3CCC([C@H](C)C(=O)NCCC[N@@H+]4CCCC[C@H]4C)CC3)[nH]c2c1 ZINC000035343049 569681444 /nfs/dbraw/zinc/68/14/44/569681444.db2.gz MTMURUGASJLJGV-UXHICEINSA-N 1 0 468.642 4.046 50 0 JIAARO CC[NH+]1CCC2(CC1)N=C(SCC(=O)Nc1ccc(C)cc1)C(c1ccc(OC)cc1)=N2 ZINC000035372549 569683188 /nfs/dbraw/zinc/68/31/88/569683188.db2.gz YRLIMNLMYWXXTO-UHFFFAOYSA-N 1 0 450.608 4.389 50 0 JIAARO CC[NH+]1CCC2(CC1)N=C(SCC(=O)Nc1cc(F)ccc1F)C(c1ccc(F)cc1)=N2 ZINC000035372793 569683317 /nfs/dbraw/zinc/68/33/17/569683317.db2.gz FEIOCVAUZWJTMJ-UHFFFAOYSA-N 1 0 460.525 4.489 50 0 JIAARO Cc1ccccc1C[NH+]1CCC(NC(=O)c2nn(-c3cccc(C(F)(F)F)c3)c(C)cc2=O)CC1 ZINC000069640449 569693510 /nfs/dbraw/zinc/69/35/10/569693510.db2.gz BRSDYRBNULLDMG-UHFFFAOYSA-N 1 0 484.522 4.263 50 0 JIAARO Cc1cccc(C[NH+]2CCC(NC(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)CC2)c1 ZINC000070037302 569695107 /nfs/dbraw/zinc/69/51/07/569695107.db2.gz VTOXIVGOGGEZIM-UHFFFAOYSA-N 1 0 483.678 4.343 50 0 JIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)[C@H]1CCCN(c2ncc(-c3cccc(F)c3)cn2)C1 ZINC000035455161 569697725 /nfs/dbraw/zinc/69/77/25/569697725.db2.gz NTSGJZJQNPRWHT-QHCPKHFHSA-N 1 0 473.596 4.280 50 0 JIAARO Cc1ccc(CN(Cc2ccc(F)cc2)C(=O)CN(CC[NH+]2CCCC2)C(=O)C2CC2)s1 ZINC000035808159 569711836 /nfs/dbraw/zinc/71/18/36/569711836.db2.gz DXXAWGVIBPLPLD-UHFFFAOYSA-N 1 0 457.615 4.059 50 0 JIAARO COc1ccc(CCNC(=O)[C@@H]2Cc3ccccc3N3CC[N@H+](Cc4ccc(F)cc4)C[C@H]23)cc1 ZINC000035870693 569718284 /nfs/dbraw/zinc/71/82/84/569718284.db2.gz UIZAPOUNWAUTMS-IXCJQBJRSA-N 1 0 473.592 4.056 50 0 JIAARO O=C(NCC[NH+]1CCCCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ccccc3)C[C@@H]12 ZINC000035907945 569723672 /nfs/dbraw/zinc/72/36/72/569723672.db2.gz HSYZXMMCUSKGDN-ZCYQVOJMSA-N 1 0 486.582 4.175 50 0 JIAARO COc1ccc(NC(=O)Nc2ccc(N3CCC[N@H+](Cc4ccc(O)c(OC)c4)CC3)nc2)cc1 ZINC000095551431 569727679 /nfs/dbraw/zinc/72/76/79/569727679.db2.gz QDYNIFCBSQWFDO-UHFFFAOYSA-N 1 0 477.565 4.161 50 0 JIAARO COc1ccc(-c2nc(NCC[NH+]3CCCCC3)nc3nn(Cc4ccccc4)c(N)c32)c(F)c1 ZINC000035929036 569731245 /nfs/dbraw/zinc/73/12/45/569731245.db2.gz UAZWBIHVISTXQE-UHFFFAOYSA-N 1 0 475.572 4.169 50 0 JIAARO CCCCSc1ccccc1N1CC[NH+](CCCCn2c(=O)[nH]c3ccccc3c2=O)CC1 ZINC000096027681 569732126 /nfs/dbraw/zinc/73/21/26/569732126.db2.gz HFBCSLMTDNPDJZ-UHFFFAOYSA-N 1 0 466.651 4.184 50 0 JIAARO COc1ccc([C@@H]2c3cc(OC)c(OC)cc3C[C@H](C[NH+]3CCCCC3)[C@@H]2CO)cc1OC ZINC000096028143 569732168 /nfs/dbraw/zinc/73/21/68/569732168.db2.gz PBNSELWGKLWQNA-SBQVMTCPSA-N 1 0 455.595 4.120 50 0 JIAARO CC[NH+]1CCN(c2cc(C(C)(C)C)nc(SCc3ccc(C(=O)NCC(C)C)o3)n2)CC1 ZINC000036029922 569751253 /nfs/dbraw/zinc/75/12/53/569751253.db2.gz RSZXEYOBVRCWOQ-UHFFFAOYSA-N 1 0 459.660 4.187 50 0 JIAARO CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)noc1N1CCCC[C@@H]1C)C[C@@H]1CCCO1 ZINC000036313088 569760600 /nfs/dbraw/zinc/76/06/00/569760600.db2.gz XXRCPFYLRVCLPP-WWNPGLIZSA-N 1 0 457.615 4.099 50 0 JIAARO CCCCOC[C@@H](O)C[NH+]1CCN(c2nc(-c3ccccc3)nc(C)c2Cc2ccccc2F)CC1 ZINC000036340405 569763685 /nfs/dbraw/zinc/76/36/85/569763685.db2.gz QGPOYFHHNVIJIH-VWLOTQADSA-N 1 0 492.639 4.482 50 0 JIAARO COCC[NH+]1CCN(c2nc3nn(Cc4ccccc4)c(N)c3c(-c3ccc(C(C)C)cc3)n2)CC1 ZINC000037376184 569784300 /nfs/dbraw/zinc/78/43/00/569784300.db2.gz XFNXWOATLOVFHT-UHFFFAOYSA-N 1 0 485.636 4.016 50 0 JIAARO Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000101343832 569793841 /nfs/dbraw/zinc/79/38/41/569793841.db2.gz SNKLAHRIDVWWMW-BKJGLDIHSA-N 1 0 470.356 4.041 50 0 JIAARO CC(C)C[C@H](C(=O)NCc1ccccc1-c1ccc(C[NH+](C)C)cc1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O ZINC000102398307 569812827 /nfs/dbraw/zinc/81/28/27/569812827.db2.gz GXGXBLUBIPOBBX-GMQQYTKMSA-N 1 0 487.644 4.397 50 0 JIAARO CCC[N@H+](CC(=O)N1CCc2cc(S(N)(=O)=O)ccc21)[C@H](C)c1ccc(Cl)c(Cl)c1 ZINC000040151435 569819858 /nfs/dbraw/zinc/81/98/58/569819858.db2.gz BZNJKIUSFBEGOC-CQSZACIVSA-N 1 0 470.422 4.003 50 0 JIAARO C[NH+](C)CCCN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000048313530 569845809 /nfs/dbraw/zinc/84/58/09/569845809.db2.gz JBQTZCIHCYFCQD-UHFFFAOYSA-N 1 0 498.476 4.372 50 0 JIAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C[C@H](O)COC(C)(C)C ZINC000105004678 569849905 /nfs/dbraw/zinc/84/99/05/569849905.db2.gz YHWFKWAOHDMXND-NZQKXSOJSA-N 1 0 492.657 4.280 50 0 JIAARO CC[C@H](C)NS(=O)(=O)c1ccc(C(=O)N(CC)[C@@H]2CC[N@@H+]([C@H](C)c3ccccc3)C2)cc1 ZINC000106630816 569854381 /nfs/dbraw/zinc/85/43/81/569854381.db2.gz CNGNXQSTBLAJST-MIZPHKNDSA-N 1 0 457.640 4.061 50 0 JIAARO CC[N@@H+]1CCC[C@H]1CNC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1[S@@]2=O ZINC000169678611 569869225 /nfs/dbraw/zinc/86/92/25/569869225.db2.gz ZXZHKBALOLLGBT-JBUCUFAESA-N 1 0 487.625 4.228 50 0 JIAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)C[C@@H](O)COC(C)C ZINC000169680382 569870416 /nfs/dbraw/zinc/87/04/16/569870416.db2.gz LOQWVRAYKCYJDD-ZJSXRUAMSA-N 1 0 474.667 4.059 50 0 JIAARO C[C@H](C1CCN(C(=O)CC[N@H+]2Cc3ccccc3O[C@@H](c3ccccc3F)C2)CC1)[NH+]1CCOCC1 ZINC000215898755 569877712 /nfs/dbraw/zinc/87/77/12/569877712.db2.gz GXOHYBFAOQOUPM-SKCUWOTOSA-N 1 0 495.639 4.111 50 0 JIAARO O=C1Nc2c(cccc2Cl)[C@@]12[C@H]1C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]1[C@@H]1CCCN12 ZINC000227082324 570039927 /nfs/dbraw/zinc/03/99/27/570039927.db2.gz MJBFFHCYSNXBKC-KXXRBXEXSA-N 1 0 476.747 4.078 50 0 JIAARO COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(F)cc3)C[C@H]1[C@H](C(=O)NCc1ccccc1)C2 ZINC000230128970 570045201 /nfs/dbraw/zinc/04/52/01/570045201.db2.gz ZEPIMHRPBCUXDU-VPUSJEBWSA-N 1 0 459.565 4.014 50 0 JIAARO COCCN1C(=O)c2ccccc2[C@H](C(=O)NCCC[NH+]2[C@H](C)CCC[C@H]2C)[C@@H]1c1cccs1 ZINC000245228603 570055695 /nfs/dbraw/zinc/05/56/95/570055695.db2.gz WGMHWVUUOFANCR-QIHUWEDASA-N 1 0 483.678 4.444 50 0 JIAARO CCC[C@@H](O)C[N@H+](CCCOC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1 ZINC000245280361 570061952 /nfs/dbraw/zinc/06/19/52/570061952.db2.gz ODWRUIWCKMYZIS-ZJSXRUAMSA-N 1 0 474.667 4.061 50 0 JIAARO COc1ccc([C@H]2CC(c3ccccc3OC)=NN2C(=O)C[N@@H+]2CCCC[C@H]2C)c(OC)c1 ZINC000245330109 570066640 /nfs/dbraw/zinc/06/66/40/570066640.db2.gz XCEFPTRFJDLEIP-WZONZLPQSA-N 1 0 451.567 4.265 50 0 JIAARO Cc1ccc(N2CCN(C(=O)[C@@H]3CCC[N@@H+](Cc4nc5ccccc5n4C(C)C)C3)CC2)cc1 ZINC000248134501 570075092 /nfs/dbraw/zinc/07/50/92/570075092.db2.gz YQTPRNMFWCXXCV-HSZRJFAPSA-N 1 0 459.638 4.486 50 0 JIAARO O=C(NCc1ccc2c(c1)OCO2)c1ccc(N2CCC([NH2+]CCc3ccc(F)cc3)CC2)cc1 ZINC000299758299 570174370 /nfs/dbraw/zinc/17/43/70/570174370.db2.gz QXXLAZPARJZPBS-UHFFFAOYSA-N 1 0 475.564 4.286 50 0 JIAARO Cc1oc(-c2cccc(NC(=O)COc3ccc(C)cc3)c2)nc1CNC(=O)[C@H]1CCCCC[N@H+]1C ZINC000299769790 570175664 /nfs/dbraw/zinc/17/56/64/570175664.db2.gz QFWWAPTVPDXBJD-RUZDIDTESA-N 1 0 490.604 4.467 50 0 JIAARO CN(CCC[NH+]1CCCCC1)C(=O)C[C@@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C2CC2)C1=O ZINC000299771777 570175792 /nfs/dbraw/zinc/17/57/92/570175792.db2.gz XPKDIOSUWFETBU-PMERELPUSA-N 1 0 487.644 4.237 50 0 JIAARO O=C(CC[C@H]1C[N@H+](Cc2ccccc2Cl)CC[C@H]1N1CCOCC1)Nc1ccc2n[nH]cc2c1 ZINC000299779716 570176483 /nfs/dbraw/zinc/17/64/83/570176483.db2.gz QGMMWYNVCVUUHY-NBGIEHNGSA-N 1 0 482.028 4.158 50 0 JIAARO COc1cc(OC)c(CNc2nc(C)c(-c3ccn(C[C@@H]4CCC[N@H+](C)C4)n3)s2)c(OC)c1 ZINC000299795042 570177159 /nfs/dbraw/zinc/17/71/59/570177159.db2.gz MAUVJDLGPORRRA-QGZVFWFLSA-N 1 0 471.627 4.295 50 0 JIAARO O=C(c1ccccn1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCCN2[C@]12C(=O)Nc1ccc(F)cc12 ZINC000390826239 570185422 /nfs/dbraw/zinc/18/54/22/570185422.db2.gz GCLPWRIKMNFDHZ-ONJIFJTESA-N 1 0 472.476 4.037 50 0 JIAARO COCCC(C)(C)Cn1c(COCc2ccccc2)nnc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000408524856 570185610 /nfs/dbraw/zinc/18/56/10/570185610.db2.gz LAKGUZMHMREEQY-UHFFFAOYSA-N 1 0 477.653 4.380 50 0 JIAARO C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(c5cccc(C(F)(F)F)c5)CC4)[C@H]3[C@@H](O)[C@@]21C ZINC000001280478 194081324 /nfs/dbraw/zinc/08/13/24/194081324.db2.gz ACXRFOZINXTJCC-FICZKHPKSA-N 1 0 478.555 4.112 50 0 biogenic JIAARO CCOc1ccc(-n2nc(C(=O)NCCC[N@H+](CC)Cc3ccccc3)c3ccccc3c2=O)cc1 ZINC000002943908 194175496 /nfs/dbraw/zinc/17/54/96/194175496.db2.gz CRPCLEUQYQFMDG-UHFFFAOYSA-N 1 0 484.600 4.426 50 0 JIAARO CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cc(Cl)ccc2N2CC[NH+](C)CC2)ccc1Cl ZINC000003553030 194337128 /nfs/dbraw/zinc/33/71/28/194337128.db2.gz BXFGVHSSMYFTDB-UHFFFAOYSA-N 1 0 499.464 4.028 50 0 JIAARO CCC[NH+](CCC)CCCNC(=O)c1ccc2c(c1)N(CC)C(=O)c1ccccc1[S@@]2=O ZINC000004034981 194371324 /nfs/dbraw/zinc/37/13/24/194371324.db2.gz JOUOMWRMSLNINZ-JGCGQSQUSA-N 1 0 455.624 4.075 50 0 JIAARO CCc1ccc([C@@H]([NH2+]CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)C(C)C)cc1 ZINC000009690983 194894498 /nfs/dbraw/zinc/89/44/98/194894498.db2.gz FYSQYONBMNMREC-QFIPXVFZSA-N 1 0 452.020 4.078 50 0 JIAARO Cc1ccc(C)c(N2CCN(C(=O)c3cnn(-c4ccc(F)cc4)c3C3CC[NH2+]CC3)CC2)c1 ZINC000009728056 194925522 /nfs/dbraw/zinc/92/55/22/194925522.db2.gz NOYAFCQHFPILBK-UHFFFAOYSA-N 1 0 461.585 4.058 50 0 JIAARO CCOc1cccc2sc(N(CCC[NH+](C)C)C(=O)c3ccc(S(=O)(=O)CC)cc3)nc21 ZINC000009707957 194903518 /nfs/dbraw/zinc/90/35/18/194903518.db2.gz SQPCTDZAEUPPHP-UHFFFAOYSA-N 1 0 475.636 4.087 50 0 JIAARO COc1cccc([C@@H](CNC(=O)Cn2c(COc3ccccc3)nc3ccccc32)[NH+](C)C)c1 ZINC000012602988 195048111 /nfs/dbraw/zinc/04/81/11/195048111.db2.gz FZORXRSUGSMAGZ-RUZDIDTESA-N 1 0 458.562 4.043 50 0 JIAARO Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC[C@H](c3ccccc3)[NH+](C)C)cc2)cc1C ZINC000012605097 195050185 /nfs/dbraw/zinc/05/01/85/195050185.db2.gz LLVNQTRRBWKRLG-XMMPIXPASA-N 1 0 451.592 4.137 50 0 JIAARO COc1ccc(C(=O)N[C@@H](C(=O)NC[C@H](c2ccccc2Cl)[NH+]2CCCC2)C(C)C)cc1 ZINC000012756662 195108686 /nfs/dbraw/zinc/10/86/86/195108686.db2.gz KNXPZRYYWINKFQ-DHIUTWEWSA-N 1 0 458.002 4.056 50 0 JIAARO COc1cccc(NC(=O)COc2ccc(C(=O)NC[C@@H](c3ccccc3)[NH+]3CCCC3)cc2)c1 ZINC000012761147 195110674 /nfs/dbraw/zinc/11/06/74/195110674.db2.gz NZSMZCNYPJMVRS-SANMLTNESA-N 1 0 473.573 4.280 50 0 JIAARO Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC[C@@H](c3cccc(F)c3)[NH+](C)C)c2)cc1F ZINC000012772601 195118792 /nfs/dbraw/zinc/11/87/92/195118792.db2.gz LZENRQYVTZGJRI-QHCPKHFHSA-N 1 0 473.545 4.107 50 0 JIAARO Cc1ccc(Br)c(NS(=O)(=O)c2cccc(C(=O)NC3CC[NH+](C(C)C)CC3)c2)c1 ZINC000012778796 195123066 /nfs/dbraw/zinc/12/30/66/195123066.db2.gz WYRLOIPUTMOIGJ-UHFFFAOYSA-N 1 0 494.455 4.161 50 0 JIAARO COc1cccc([C@H](CNC(=O)c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)[NH+]2CCCC2)c1 ZINC000012786399 195128594 /nfs/dbraw/zinc/12/85/94/195128594.db2.gz YWYMOJGLLZYQSZ-VWLOTQADSA-N 1 0 497.592 4.202 50 0 JIAARO CC[NH+](CC)CCCNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 ZINC000012861326 195159269 /nfs/dbraw/zinc/15/92/69/195159269.db2.gz DHIAVMXDYYOBNX-QFIPXVFZSA-N 1 0 497.636 4.007 50 0 biogenic JIAARO COc1ccc(CN2C(=O)c3ccccc3[C@@H]2C(=O)NCCC[NH+]2[C@@H](C)CCC[C@@H]2C)c(OC)c1 ZINC000020686634 195205150 /nfs/dbraw/zinc/20/51/50/195205150.db2.gz GAEUXUJBHLYWBJ-CUVVAGTFSA-N 1 0 479.621 4.170 50 0 JIAARO C[C@@H]1C[C@@H](C)C[NH+](CCCNC(=O)CN2C(=O)/C(=C\c3cccc(F)c3)Oc3ccccc32)C1 ZINC000020730694 195209862 /nfs/dbraw/zinc/20/98/62/195209862.db2.gz BQPMHRMSNBOYRR-FWOCFWLASA-N 1 0 465.569 4.076 50 0 JIAARO CCOc1ccc(-n2nc(C(=O)NCCC[N@@H+]3CCCC[C@H]3CC)c3ccccc3c2=O)cc1 ZINC000020804876 195228309 /nfs/dbraw/zinc/22/83/09/195228309.db2.gz UTKRCCFJSKAJBK-HXUWFJFHSA-N 1 0 462.594 4.169 50 0 JIAARO C=C1C(Nc2ccc(CN3CC[NH+](CC)CC3)cc2)=NS(=O)(=O)C1c1ccc(C)c(C)c1 ZINC000020900916 195241447 /nfs/dbraw/zinc/24/14/47/195241447.db2.gz BOXVJYLVHRIOJH-UHFFFAOYSA-N 1 0 452.624 4.026 50 0 JIAARO CCOC(=O)c1c(C)oc2ncnc(NCCC[NH+]3CCN(c4cc(Cl)ccc4C)CC3)c21 ZINC000020942005 195256004 /nfs/dbraw/zinc/25/60/04/195256004.db2.gz NHKZVCZHSAAADB-UHFFFAOYSA-N 1 0 471.989 4.294 50 0 JIAARO Cc1ccc(C)c(C[NH+]2CCC(CNS(=O)(=O)c3ccc4c(c3)NC(=O)[C@H](C)CS4)CC2)c1 ZINC000020978213 195258506 /nfs/dbraw/zinc/25/85/06/195258506.db2.gz RUKAMQKZSNQZSE-LJQANCHMSA-N 1 0 487.691 4.174 50 0 JIAARO CC[C@H](C)[N@H+](CCNC(=O)c1ccccc1NC(=O)C1=CSCCO1)Cc1cccs1 ZINC000021019555 195267109 /nfs/dbraw/zinc/26/71/09/195267109.db2.gz DBYDUUDVFAMUNF-KRWDZBQOSA-N 1 0 459.637 4.322 50 0 JIAARO CC[NH+](CC)CCCNC(=O)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1 ZINC000021158774 195285820 /nfs/dbraw/zinc/28/58/20/195285820.db2.gz OKSOYSOOTZWTED-UHFFFAOYSA-N 1 0 465.617 4.288 50 0 JIAARO Cc1cc(-c2ccc(C)c(S(=O)(=O)N3CCC[C@H](C[N@@H+]4CCc5ccccc5C4)C3)c2)on1 ZINC000021887437 195325242 /nfs/dbraw/zinc/32/52/42/195325242.db2.gz AJXVKMAWMIZTFY-OAQYLSRUSA-N 1 0 465.619 4.417 50 0 JIAARO CN1c2cc(C(=O)NCCC[NH+]3CCC(Cc4ccccc4)CC3)ccc2N2CCCC[C@H]2C1=O ZINC000021938635 195337653 /nfs/dbraw/zinc/33/76/53/195337653.db2.gz DQPBMWSJXYAYBK-SANMLTNESA-N 1 0 474.649 4.097 50 0 JIAARO CC[NH+]1CCN(c2ccc(F)cc2[C@H](C)NS(=O)(=O)c2ccccc2C(F)(F)F)CC1 ZINC000058438648 195379544 /nfs/dbraw/zinc/37/95/44/195379544.db2.gz ZNCYUZYNHOXFCI-HNNXBMFYSA-N 1 0 459.509 4.026 50 0 JIAARO C[C@@H]1C[C@H](C)C[N@@H+](Cc2ccccc2CNC(=O)C2CCN(C(=O)COc3ccccc3)CC2)C1 ZINC000059286646 195396641 /nfs/dbraw/zinc/39/66/41/195396641.db2.gz TZIUZRRCNXPMRL-ZRZAMGCNSA-N 1 0 477.649 4.098 50 0 JIAARO Cc1cccc(Cl)c1S(=O)(=O)Oc1ccc(CN(CC[NH+](C)C)C(=O)CC(C)C)cc1 ZINC000096289403 130035660 /nfs/dbraw/zinc/03/56/60/130035660.db2.gz DIAPRWINZWASKZ-UHFFFAOYSA-N 1 0 467.031 4.352 50 0 JIAARO CC(=O)N1CCC([NH+]2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3cccs3)CC2)CC1 ZINC000012245079 519510621 /nfs/dbraw/zinc/51/06/21/519510621.db2.gz PUAUXIVNJOBNHJ-XMMPIXPASA-N 1 0 471.642 4.293 50 0 JIAARO CC(C)CCN1C(=O)N(CCCc2ccncc2)C(=O)C12CC[NH+](Cc1ccc(O)cc1)CC2 ZINC000014741871 519652360 /nfs/dbraw/zinc/65/23/60/519652360.db2.gz HHMDBGAQPAUWJB-UHFFFAOYSA-N 1 0 464.610 4.065 50 0 JIAARO CC(C)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)cc1)C[C@H](C)O ZINC000036308903 519709929 /nfs/dbraw/zinc/70/99/29/519709929.db2.gz GULHOFFKYJGVCM-UWJYYQICSA-N 1 0 451.032 4.245 50 0 JIAARO CC(C)CN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CC[NH+](Cc1ccc3c(c1)CCO3)CC2 ZINC000014755142 519719411 /nfs/dbraw/zinc/71/94/11/519719411.db2.gz ZAWQBNUGJIIWCP-UHFFFAOYSA-N 1 0 473.617 4.044 50 0 JIAARO CC(=O)Nc1ccc2nc(N3CCC(C(=O)N4CCC([NH+]5CCCCC5)CC4)CC3)cc(C)c2c1 ZINC000021704177 519735004 /nfs/dbraw/zinc/73/50/04/519735004.db2.gz OWEDLUQTPRMWGS-UHFFFAOYSA-N 1 0 477.653 4.195 50 0 JIAARO CCC[NH+]1CCN(c2ncnc3sc(C(=O)N4CCN(c5cccc(C)c5)[C@H](C)C4)c(C)c32)CC1 ZINC000033048402 519860475 /nfs/dbraw/zinc/86/04/75/519860475.db2.gz GCIPYYYEALCFDR-HXUWFJFHSA-N 1 0 492.693 4.191 50 0 JIAARO CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1C)C[C@@H](O)Cc1ccccc1 ZINC000036309947 520317399 /nfs/dbraw/zinc/31/73/99/520317399.db2.gz WXCATHIYEHFGLP-ZCYQVOJMSA-N 1 0 478.658 4.487 50 0 JIAARO CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1C)C[C@H](O)COC(C)(C)C ZINC000036309959 520317847 /nfs/dbraw/zinc/31/78/47/520317847.db2.gz XWJZIMQTDBEEQJ-UNMCSNQZSA-N 1 0 474.667 4.059 50 0 JIAARO CCCCN(CC)C(=O)c1cc(NS(=O)(=O)c2c(C)cc(C)cc2C)ccc1N1CC[NH2+]CC1 ZINC000033121301 520471234 /nfs/dbraw/zinc/47/12/34/520471234.db2.gz OIBUHAXBXIZZDL-UHFFFAOYSA-N 1 0 486.682 4.084 50 0 JIAARO CCCCN(CC)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(CCC)cc2)c1 ZINC000033033617 520473334 /nfs/dbraw/zinc/47/33/34/520473334.db2.gz TXMNYNFPQJBHMM-UHFFFAOYSA-N 1 0 486.682 4.112 50 0 JIAARO CC[NH+](CC)CCC[C@@H](C)NC(=O)c1cccc(-n2nc(-c3nnc(C)o3)cc2C2CC2)c1 ZINC000023335086 520629391 /nfs/dbraw/zinc/62/93/91/520629391.db2.gz LEVKYZPZTZACSZ-QGZVFWFLSA-N 1 0 450.587 4.348 50 0 JIAARO CC[NH+](CC)CCN(C)C(=O)c1cnn(-c2nccc(-c3cc4ccccc4o3)n2)c1C1CC1 ZINC000014991027 520639621 /nfs/dbraw/zinc/63/96/21/520639621.db2.gz YWXVDMDSXLVPCQ-UHFFFAOYSA-N 1 0 458.566 4.367 50 0 JIAARO CC[NH+](CC)CCNC(=O)[C@@H](C)C1CCN(C(=O)c2sc(-c3ccc(C)cc3)nc2C)CC1 ZINC000065006500 520678736 /nfs/dbraw/zinc/67/87/36/520678736.db2.gz SOKSQQIYBDZJNM-IBGZPJMESA-N 1 0 470.683 4.373 50 0 JIAARO CCOc1ccc(OCC)c(NC(=O)C2=C(C)C(=O)OC23CC[NH+](Cc2ccccc2)CC3)c1 ZINC000021868382 521166348 /nfs/dbraw/zinc/16/63/48/521166348.db2.gz YGYBDKLQSDVROF-UHFFFAOYSA-N 1 0 464.562 4.331 50 0 biogenic JIAARO CCC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(OC)cc1)CC(C)C ZINC000036309369 521180537 /nfs/dbraw/zinc/18/05/37/521180537.db2.gz JHQVMWAYPBUIIJ-RDPSFJRHSA-N 1 0 474.667 4.381 50 0 JIAARO CCC(=O)N[C@@H]1c2ccccc2C2(CC[NH+](Cc3cc(C)cc(C)c3)CC2)[C@H]1OCCOC ZINC000014987029 521183713 /nfs/dbraw/zinc/18/37/13/521183713.db2.gz LUHVYIUITGCLQS-SXOMAYOGSA-N 1 0 450.623 4.450 50 0 JIAARO CC[NH+]1CCN(CCCNC(=O)c2[nH]c3cc(OC)ccc3c2Sc2ccccc2)CC1 ZINC000020466799 521680742 /nfs/dbraw/zinc/68/07/42/521680742.db2.gz RQLOSYRQRAUVQA-UHFFFAOYSA-N 1 0 452.624 4.085 50 0 JIAARO CC[NH+]1CCN(c2ncnc3sc(C(=O)Nc4ccc(C)cc4Br)c(C)c32)CC1 ZINC000002931448 521702067 /nfs/dbraw/zinc/70/20/67/521702067.db2.gz YSRNLLFMLMVBIF-UHFFFAOYSA-N 1 0 474.428 4.465 50 0 JIAARO CC[N@@H+]1CC[C@@H](CN(C)C(=O)c2cc(NC(=O)C(C)C)cc3nc(C)n(Cc4ccccc4)c32)C1 ZINC000014983380 521709130 /nfs/dbraw/zinc/70/91/30/521709130.db2.gz UELAMMYFKYMWIA-QFIPXVFZSA-N 1 0 475.637 4.401 50 0 JIAARO COc1cc(=O)n2c(c1C(=O)NCc1ccsc1)CC[N@@H+](C[C@@H](C)CCC=C(C)C)CC2 ZINC000014889219 522020131 /nfs/dbraw/zinc/02/01/31/522020131.db2.gz SJWDXBAQYHHVQT-IBGZPJMESA-N 1 0 457.640 4.089 50 0 JIAARO CC[C@H](C)n1cc(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)c(=O)c(C(=O)N2CCCCCC2)c1 ZINC000014996008 522070622 /nfs/dbraw/zinc/07/06/22/522070622.db2.gz JJNHSAAAVLLZKN-QFIPXVFZSA-N 1 0 492.664 4.230 50 0 JIAARO COc1cc(CNc2nc(C)c(-c3ccn(C[C@H]4CCC[N@H+](C)C4)n3)s2)cc(OC)c1OC ZINC000012456759 522495866 /nfs/dbraw/zinc/49/58/66/522495866.db2.gz PYSSBBIKQDGGIE-KRWDZBQOSA-N 1 0 471.627 4.295 50 0 JIAARO COC[C@H](O)C[N@H+](Cc1nc(=O)c2c(-c3cc(C)ccc3C)csc2[nH]1)C1CCCCC1 ZINC000036207111 522787281 /nfs/dbraw/zinc/78/72/81/522787281.db2.gz SIWLAAPFVNKRGC-LJQANCHMSA-N 1 0 455.624 4.410 50 0 JIAARO CN1CCC([N@H+](C)Cc2cccc(OC[C@@H]3CCCN(C(=O)Cc4ccsc4)C3)c2)CC1 ZINC000012218847 523317992 /nfs/dbraw/zinc/31/79/92/523317992.db2.gz QJDIUGYSHFXVEQ-HSZRJFAPSA-N 1 0 455.668 4.134 50 0 JIAARO CC[C@@H]1CN(C(=O)N2CCC(C(=O)NCCC[N@H+](C)Cc3ccccc3)CC2)c2ccccc2O1 ZINC000020489444 523393550 /nfs/dbraw/zinc/39/35/50/523393550.db2.gz AMOFTTBWISKAQR-XMMPIXPASA-N 1 0 478.637 4.134 50 0 JIAARO CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H]([NH2+]Cc1cccc(OC(F)(F)F)c1)C2 ZINC000014742017 523610544 /nfs/dbraw/zinc/61/05/44/523610544.db2.gz MXCPHJAXVICYDY-SFHVURJKSA-N 1 0 464.532 4.465 50 0 JIAARO COCCN1C(=O)N(Cc2ccccc2)C2(CC[NH+](Cc3cccc(-c4ccco4)c3)CC2)C1=O ZINC000014742913 523804116 /nfs/dbraw/zinc/80/41/16/523804116.db2.gz QGCPXYMPYFASKS-UHFFFAOYSA-N 1 0 473.573 4.392 50 0 JIAARO COc1ccc(C2=NO[C@H](C[N@@H+](Cc3cccc(Cl)c3)C[C@@H](O)COCC(C)C)C2)cc1 ZINC000036146216 523881520 /nfs/dbraw/zinc/88/15/20/523881520.db2.gz PIDGJQBVZXRASR-VWNXMTODSA-N 1 0 461.002 4.377 50 0 JIAARO C[NH+]1CCN(CCCNC(=O)c2cccc([C@H]3CCCN(C(=O)Nc4ccc(Cl)cc4)C3)c2)CC1 ZINC000033035460 523900482 /nfs/dbraw/zinc/90/04/82/523900482.db2.gz HBUURQPMPJVULE-QHCPKHFHSA-N 1 0 498.071 4.119 50 0 JIAARO C[C@@H]1CCCC[N@@H+]1CCNC(=O)c1ccc(OCc2nnc(C(=O)Nc3cccc(F)c3)s2)cc1 ZINC000033114274 524111579 /nfs/dbraw/zinc/11/15/79/524111579.db2.gz MOYLZACHPQFVRM-QGZVFWFLSA-N 1 0 497.596 4.113 50 0 JIAARO C[C@@H](C(=O)NCC[NH+]1CCCC1)C1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)CC1 ZINC000033115191 524185641 /nfs/dbraw/zinc/18/56/41/524185641.db2.gz KVISFIIERCJICA-HSZRJFAPSA-N 1 0 499.659 4.240 50 0 JIAARO C[C@H]1CCC[C@H](C)[NH+]1CCCNC(=O)c1ccc(CN2C(=O)CSc3ncccc32)cc1 ZINC000021872514 524187778 /nfs/dbraw/zinc/18/77/78/524187778.db2.gz ZVFRPZGTJWCXDQ-OALUTQOASA-N 1 0 452.624 4.103 50 0 JIAARO Cc1cccc(CN(CCc2c[nH]c3ccccc23)Cc2nc(C(=O)NCC[NH+](C)C)co2)c1 ZINC000036064022 524382366 /nfs/dbraw/zinc/38/23/66/524382366.db2.gz BCFDGUQXLSCDID-UHFFFAOYSA-N 1 0 459.594 4.001 50 0 JIAARO Cc1ccc(C[NH+]2CCC(CNC(=O)C3CCN(c4nc5cc(C)ccc5[nH]4)CC3)CC2)cc1 ZINC000033070826 524437802 /nfs/dbraw/zinc/43/78/02/524437802.db2.gz SGMQSYZSZYJDMR-UHFFFAOYSA-N 1 0 459.638 4.425 50 0 JIAARO Cc1cccc2c(=O)n(CCCC(=O)NC[C@H](c3cccs3)[NH+]3CCC(C)CC3)cnc12 ZINC000022681336 524925221 /nfs/dbraw/zinc/92/52/21/524925221.db2.gz LHLYDGYQTDHUCW-OAQYLSRUSA-N 1 0 452.624 4.136 50 0 JIAARO Cc1cc(N2CCC(C(=O)NCCC[N@H+]3CCC[C@@H](C)C3)CC2)n2nc(-c3ccc(F)cc3)cc2n1 ZINC000033275058 525052702 /nfs/dbraw/zinc/05/27/02/525052702.db2.gz HVEFTNHACHNSFI-HXUWFJFHSA-N 1 0 492.643 4.298 50 0 JIAARO Cc1ccccc1OCc1nnc(C(=O)Nc2cccc(C(=O)NCC[N@H+]3CCCC[C@H]3C)c2)s1 ZINC000033027337 525317109 /nfs/dbraw/zinc/31/71/09/525317109.db2.gz IFQDOMVDEZCSBQ-LJQANCHMSA-N 1 0 493.633 4.282 50 0 JIAARO Cc1ccccc1OCc1nnc(C(=O)Nc2cccc(C(=O)NCC[N@H+]3CCCC[C@@H]3C)c2)s1 ZINC000033027340 525317531 /nfs/dbraw/zinc/31/75/31/525317531.db2.gz IFQDOMVDEZCSBQ-IBGZPJMESA-N 1 0 493.633 4.282 50 0 JIAARO C[C@@H]1C[C@H](C)C[N@@H+](CCCN2C(=O)c3ccc(-c4ccco4)n3C[C@@]2(C)C(=O)NC2CCCC2)C1 ZINC000021864169 525380601 /nfs/dbraw/zinc/38/06/01/525380601.db2.gz PUWZSSORGQMMMB-GTNJKRJXSA-N 1 0 480.653 4.389 50 0 JIAARO Cc1ccc(Sc2nccnc2N2CCC(C(=O)NCC[N@H+]3CCCC[C@H]3C)CC2)cc1 ZINC000035461424 525673711 /nfs/dbraw/zinc/67/37/11/525673711.db2.gz ZMVRSGFOWQAHHR-HXUWFJFHSA-N 1 0 453.656 4.143 50 0 JIAARO Cc1ccc(Sc2nccnc2N2CCC(C(=O)NCC[N@H+]3CCC[C@@H](C)C3)CC2)cc1 ZINC000035461433 525674046 /nfs/dbraw/zinc/67/40/46/525674046.db2.gz NRFXHRROLKQWGJ-HXUWFJFHSA-N 1 0 453.656 4.001 50 0 JIAARO COc1cccc(-c2ccnc(-n3ncc(C(=O)N4CCC([NH+]5CCCCC5)CC4)c3C3CC3)n2)c1 ZINC000014951796 525714829 /nfs/dbraw/zinc/71/48/29/525714829.db2.gz CSHHCMAWKQNDPH-UHFFFAOYSA-N 1 0 486.620 4.306 50 0 JIAARO Cc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN(CC[NH+]3CCCC3)CC2)cc1C ZINC000022781416 525841137 /nfs/dbraw/zinc/84/11/37/525841137.db2.gz FVSMTWVTMLUQBA-UHFFFAOYSA-N 1 0 471.649 4.069 50 0 JIAARO COc1cccc(CNC(=O)Cn2cc(-c3nnc(C[NH+]4CCCCC4)o3)c3ccccc32)c1 ZINC000033278785 525978471 /nfs/dbraw/zinc/97/84/71/525978471.db2.gz RTMUPOHATUKELX-UHFFFAOYSA-N 1 0 459.550 4.002 50 0 JIAARO COc1cccc(C[C@@]2(C3CC[NH+](Cc4ccc5ccccc5c4)CC3)NC(=O)N(C)C2=O)c1 ZINC000014880346 526073960 /nfs/dbraw/zinc/07/39/60/526073960.db2.gz SHEVOMVBPPJEAN-NDEPHWFRSA-N 1 0 457.574 4.224 50 0 JIAARO Cc1cc(=O)c(C(=O)N2CC[NH+](C34CC5CC(CC(C5)C3)C4)CC2)c(CC2CCCC2)n1C ZINC000014995166 526125986 /nfs/dbraw/zinc/12/59/86/526125986.db2.gz IJZNMXVOZPIAKZ-UHFFFAOYSA-N 1 0 451.655 4.153 50 0 JIAARO Cc1nc(-c2cccc(-c3noc(C(=O)NCCC[NH+]4CCN(c5ccccc5)CC4)n3)c2)cs1 ZINC000033283726 526579941 /nfs/dbraw/zinc/57/99/41/526579941.db2.gz KLKINHREBFIVKM-UHFFFAOYSA-N 1 0 488.617 4.111 50 0 JIAARO O=C(NCc1cccnc1)c1ccc(N2CCC([NH2+]Cc3nc4cc(Cl)ccc4[nH]3)CC2)cc1 ZINC000012246203 526768256 /nfs/dbraw/zinc/76/82/56/526768256.db2.gz MOVNOYYTOCTTPL-UHFFFAOYSA-N 1 0 474.996 4.300 50 0 JIAARO O=C1N(Cc2ccccn2)C(=O)C2(CC[NH+]([C@H]3CCc4ccccc4C3)CC2)N1CCc1ccccc1 ZINC000014740614 527039429 /nfs/dbraw/zinc/03/94/29/527039429.db2.gz BXGJZPFLFYVKFC-NDEPHWFRSA-N 1 0 494.639 4.481 50 0 JIAARO O=C(Nc1ccc(F)cc1)[C@@H]1C[C@H](C(=O)NCc2cccs2)C[N@H+](CCc2ccccc2)C1 ZINC000014743076 527204121 /nfs/dbraw/zinc/20/41/21/527204121.db2.gz KZJBIJOUFNNAGY-LEWJYISDSA-N 1 0 465.594 4.323 50 0 JIAARO O=C(Cc1ccc(N2CCC([NH2+]CCCc3ccncc3)CC2)cc1)NCCc1cccc(F)c1 ZINC000014995260 527236411 /nfs/dbraw/zinc/23/64/11/527236411.db2.gz DFGSBSUGYWZBOQ-UHFFFAOYSA-N 1 0 474.624 4.313 50 0 JIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1ccc(CN2C(=O)CSc3ncccc32)cc1 ZINC000021872448 527530987 /nfs/dbraw/zinc/53/09/87/527530987.db2.gz SMFPTNWALFPFCH-UHFFFAOYSA-N 1 0 472.614 4.115 50 0 JIAARO Cn1nc(C(=O)N2CCc3ccccc3C2)c2c1CC[C@H]([NH2+]CCc1nc(-c3ccccc3)cs1)C2 ZINC000014732324 527543895 /nfs/dbraw/zinc/54/38/95/527543895.db2.gz VILGWXZLHNQMJH-QHCPKHFHSA-N 1 0 497.668 4.432 50 0 JIAARO O=C(NCC1(c2ccccc2)CCOCC1)[C@H]1CC12CC[NH+](Cc1ccc3c(c1)CCO3)CC2 ZINC000012217360 527584634 /nfs/dbraw/zinc/58/46/34/527584634.db2.gz IPUOISHEAOTEFT-RUZDIDTESA-N 1 0 460.618 4.088 50 0 JIAARO O[C@@H](COc1c(Br)cc(Br)cc1Br)C[NH+]1CCCCC1 ZINC000012436844 527659925 /nfs/dbraw/zinc/65/99/25/527659925.db2.gz ZLIYKVBPVCRBEQ-LLVKDONJSA-N 1 0 472.015 4.200 50 0 JIAARO CC(C)C[C@@H]1[NH2+][C@@]2(c3ccccc3N(Cc3ccccc3F)C2=O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 ZINC000103002137 535291830 /nfs/dbraw/zinc/29/18/30/535291830.db2.gz CLHIEJJQODZNSH-OWLPFRGLSA-N 1 0 497.570 4.392 50 0 JIAARO COc1ccc(-n2c(SCC[NH+]3CCCCC3)nc3sc4c(c3c2=O)CCN(C)C4)cc1 ZINC000002437197 554208027 /nfs/dbraw/zinc/20/80/27/554208027.db2.gz UUNLDGGUJODGGN-UHFFFAOYSA-N 1 0 470.664 4.022 50 0 JIAARO O=C(Cc1ccc(-n2c(=O)c3ccccc3[nH]c2=S)cc1)N1CCC([NH+]2CCCCC2)CC1 ZINC000003010389 554423334 /nfs/dbraw/zinc/42/33/34/554423334.db2.gz LYPPDAGXZITIFE-UHFFFAOYSA-N 1 0 462.619 4.068 50 0 JIAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)C1CCC(CNS(=O)(=O)c2c(C)cc(C)cc2C)CC1 ZINC000008813387 554695713 /nfs/dbraw/zinc/69/57/13/554695713.db2.gz YPNMXXQAXBPSMB-DDJHWDJXSA-N 1 0 491.742 4.467 50 0 JIAARO CCC[NH+](CCC)CCCNC(=O)c1ccc(CS(=O)(=O)Cc2cccc(Cl)c2)o1 ZINC000008877217 554772484 /nfs/dbraw/zinc/77/24/84/554772484.db2.gz OKEYNOCFMSLHLW-UHFFFAOYSA-N 1 0 455.020 4.290 50 0 JIAARO COc1ccc(C[N@H+](CCCO)C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)C4=C[C@@H]32)cc1OC ZINC000008918357 554814754 /nfs/dbraw/zinc/81/47/54/554814754.db2.gz DFILFLBFZIMCIO-GPDUQRLWSA-N 1 0 457.611 4.202 50 0 biogenic JIAARO C[C@@H]1CCC[C@@H](C)[NH+]1CCCNC(=O)Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O ZINC000008933104 554826801 /nfs/dbraw/zinc/82/68/01/554826801.db2.gz KBWZOCQSFKHPLO-FGZHOGPDSA-N 1 0 485.632 4.169 50 0 JIAARO CCOC(=O)C[C@@H](Nc1nc(N2CCCCC2)[nH+]c(N2CCCCC2)n1)c1ccc(C)cc1 ZINC000008955727 554836989 /nfs/dbraw/zinc/83/69/89/554836989.db2.gz YHZOGYBBFLYGQQ-OAQYLSRUSA-N 1 0 452.603 4.267 50 0 JIAARO COc1ccc2c(c1)oc1c(c2=O)[C@H](c2ccc(OC(C)C)cc2)N(CCC[NH+](C)C)C1=O ZINC000009058883 554877668 /nfs/dbraw/zinc/87/76/68/554877668.db2.gz KEDISMHCWGMKFE-QHCPKHFHSA-N 1 0 450.535 4.086 50 0 JIAARO CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CC[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000009076531 554887831 /nfs/dbraw/zinc/88/78/31/554887831.db2.gz KYEOEKYSRNCHRD-UHFFFAOYSA-N 1 0 484.984 4.157 50 0 JIAARO CC[N@H+](CCCNC(=O)c1ccc(C[S@@](=O)c2ccc(OC)cc2)o1)Cc1ccccc1 ZINC000009115724 554902597 /nfs/dbraw/zinc/90/25/97/554902597.db2.gz YUMMOVIYYCPVGZ-YTTGMZPUSA-N 1 0 454.592 4.238 50 0 JIAARO COc1cc(OC)c(NC(=O)c2cnn(-c3ccc(F)cc3)c2C2CC[NH2+]CC2)cc1Cl ZINC000009227387 555000186 /nfs/dbraw/zinc/00/01/86/555000186.db2.gz KKRGDOPORHYILC-UHFFFAOYSA-N 1 0 458.921 4.401 50 0 JIAARO CC[N@@H+]1CCC[C@H]1CNC(=O)C1CCN(C(=O)c2ccc(-n3c(C)cc4ccccc43)s2)CC1 ZINC000009229206 555003485 /nfs/dbraw/zinc/00/34/85/555003485.db2.gz DSPZPJKQYULAQE-QFIPXVFZSA-N 1 0 478.662 4.453 50 0 JIAARO COc1ccc(-c2onc(C)c2C)cc1S(=O)(=O)NC[C@@H]1CC[N@H+](Cc2ccc(C)cc2)C1 ZINC000009269271 555044160 /nfs/dbraw/zinc/04/41/60/555044160.db2.gz RRTFRFBTBVSFGZ-NRFANRHFSA-N 1 0 469.607 4.076 50 0 JIAARO CCS(=O)(=O)c1cccc(C(=O)N(CCC[NH+](C)C)c2nc3c(s2)c(C)ccc3OC)c1 ZINC000009387349 555149369 /nfs/dbraw/zinc/14/93/69/555149369.db2.gz XMGBXSRUODLCCQ-UHFFFAOYSA-N 1 0 475.636 4.005 50 0 JIAARO COC(=O)c1cccc(OC[C@@H](O)C[NH2+]C[C@H](c2c[nH]c3ccccc32)c2ccc(OC)cc2)c1 ZINC000009396644 555158760 /nfs/dbraw/zinc/15/87/60/555158760.db2.gz VJXRGCWSYCDXAG-OFVILXPXSA-N 1 0 474.557 4.125 50 0 JIAARO CN1C(=O)c2ccccc2[C@@H](C(=O)NCCC[N@@H+]2CCc3ccccc3C2)[C@@H]1c1cccs1 ZINC000009432398 555201559 /nfs/dbraw/zinc/20/15/59/555201559.db2.gz ZJAIYEBJKKQQCR-RPBOFIJWSA-N 1 0 459.615 4.223 50 0 JIAARO COc1cccc(-n2cc(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)c3ccccc3c2=O)c1 ZINC000009438889 555208695 /nfs/dbraw/zinc/20/86/95/555208695.db2.gz HQGNXGKXVIMJTO-UHFFFAOYSA-N 1 0 467.569 4.394 50 0 JIAARO COc1ccc([C@@H](CNC(=O)[C@@H]2CCCN(C(=O)Nc3ccccc3)C2)[NH+]2CCCCC2)cc1 ZINC000009446415 555219288 /nfs/dbraw/zinc/21/92/88/555219288.db2.gz BBLWFOFPAXKPSA-RCZVLFRGSA-N 1 0 464.610 4.283 50 0 JIAARO CC(C)(CNC(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc(F)cc2)c1)[NH+]1CCCCC1 ZINC000009634134 555338602 /nfs/dbraw/zinc/33/86/02/555338602.db2.gz DJZSLYQMHOZNDO-UHFFFAOYSA-N 1 0 467.994 4.274 50 0 JIAARO O=C(NC[C@@H](c1ccccc1)[NH+]1CCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 ZINC000009666581 555379133 /nfs/dbraw/zinc/37/91/33/555379133.db2.gz WRTDFYWKQPSIQC-QFIPXVFZSA-N 1 0 476.042 4.082 50 0 JIAARO Cc1ccc(-n2nc(C(=O)NCCC[NH+]3C[C@@H](C)C[C@H](C)C3)c3c4ccccc4n(C)c3c2=O)cc1 ZINC000009682046 555410278 /nfs/dbraw/zinc/41/02/78/555410278.db2.gz UTIWBVBMBWZQKQ-SFTDATJTSA-N 1 0 485.632 4.284 50 0 JIAARO COc1cccc([C@@H](C[NH2+][C@@H](C)C(=O)N2CC(=O)Nc3ccccc32)c2c[nH]c3ccccc32)c1OC ZINC000009723369 555454864 /nfs/dbraw/zinc/45/48/64/555454864.db2.gz OSVDUXRVUCHTLT-PGRDOPGGSA-N 1 0 498.583 4.280 50 0 JIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)[C@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@@H]12 ZINC000009776867 555495418 /nfs/dbraw/zinc/49/54/18/555495418.db2.gz LDYPBMIKMFDCOC-NSOVKSMOSA-N 1 0 465.597 4.304 50 0 JIAARO Cc1cccc(N2CC[NH+](CCNc3nc4ccccc4c4nc(-c5cccnc5)nn43)CC2)c1C ZINC000009831084 555532591 /nfs/dbraw/zinc/53/25/91/555532591.db2.gz FBFSEBNGOCSJRN-UHFFFAOYSA-N 1 0 478.604 4.190 50 0 JIAARO CC[NH+]1CCN(c2ccc(C(=O)OC)cc2NC(=O)C(C)(C)Oc2ccc(Cl)cc2)CC1 ZINC000010059898 555611164 /nfs/dbraw/zinc/61/11/64/555611164.db2.gz RMSDLMKGISHAOV-UHFFFAOYSA-N 1 0 459.974 4.065 50 0 JIAARO CC[NH+](CC)CCN(C(=O)COc1ccc(Cl)cc1)c1nc2cc3c(cc2s1)OCO3 ZINC000010066860 555614016 /nfs/dbraw/zinc/61/40/16/555614016.db2.gz ZNCCIMAEQZIOJC-UHFFFAOYSA-N 1 0 461.971 4.432 50 0 JIAARO CC[NH+](CC)CCN(C(=O)c1cccc(N2C(=O)CCC2=O)c1)c1nc2c(cc(F)cc2F)s1 ZINC000010067438 555614270 /nfs/dbraw/zinc/61/42/70/555614270.db2.gz RYCUZKLASGWKRO-UHFFFAOYSA-N 1 0 486.544 4.217 50 0 JIAARO Cc1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)N(CC[NH+]3CCC(C)CC3)C2=S)cc1 ZINC000020114945 555652621 /nfs/dbraw/zinc/65/26/21/555652621.db2.gz AWHHYYXITBADTN-QHCPKHFHSA-N 1 0 482.625 4.197 50 0 JIAARO COc1ccc([C@H](C[NH2+][C@H](C)C(=O)N2CC(=O)Nc3ccccc32)c2c[nH]c3ccccc32)cc1 ZINC000014164965 555718020 /nfs/dbraw/zinc/71/80/20/555718020.db2.gz FXJJJMDVESEAHR-GCJKJVERSA-N 1 0 468.557 4.272 50 0 JIAARO O=C1CC[C@H]([NH+]2CCN([C@@H]3CCc4ccccc4C3)CC2)CCN1Cc1ccccc1Cl ZINC000020235235 555727312 /nfs/dbraw/zinc/72/73/12/555727312.db2.gz MDKYWBZZNZXBGM-LOSJGSFVSA-N 1 0 452.042 4.396 50 0 JIAARO COc1cccc([C@@H](CNC(=O)c2ccc(Cn3nnc4ccccc43)cc2)[NH+]2CCCC2)c1 ZINC000011563413 555787464 /nfs/dbraw/zinc/78/74/64/555787464.db2.gz WMMYTMCRLKQQQJ-AREMUKBSSA-N 1 0 455.562 4.055 50 0 JIAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)[C@H]1c2ccccc2C(=O)N(CCOC)[C@@H]1c1cccs1 ZINC000020508110 555792083 /nfs/dbraw/zinc/79/20/83/555792083.db2.gz MVJYPSCYAKAIAT-DCEDVJGZSA-N 1 0 483.678 4.446 50 0 JIAARO COc1cccc(CN2C(=O)N(CCC(C)C)C3(CC[NH+](Cc4cccc(O)c4)CC3)C2=O)c1 ZINC000014530466 555817400 /nfs/dbraw/zinc/81/74/00/555817400.db2.gz FBPLVMOXCRZPCM-UHFFFAOYSA-N 1 0 465.594 4.246 50 0 JIAARO COCCCN1C(=O)N(Cc2ccccn2)C(=O)C12CC[NH+](Cc1ccc3ccccc3c1)CC2 ZINC000014532005 555819656 /nfs/dbraw/zinc/81/96/56/555819656.db2.gz DKZLSSPPVZUUFO-UHFFFAOYSA-N 1 0 472.589 4.070 50 0 JIAARO O=C1N(Cc2ccccn2)C(=O)C2(CC[NH+](C3Cc4ccccc4C3)CC2)N1Cc1ccccc1 ZINC000014534740 555823407 /nfs/dbraw/zinc/82/34/07/555823407.db2.gz IQQSOKVHWVYCOG-UHFFFAOYSA-N 1 0 466.585 4.048 50 0 JIAARO Cc1ccccc1-c1cccc(C[NH+]2CCC3(CC2)C(=O)N(Cc2cccnc2)C(=O)N3C)c1 ZINC000014536559 555825693 /nfs/dbraw/zinc/82/56/93/555825693.db2.gz KPDQKBSTIZHVOM-UHFFFAOYSA-N 1 0 454.574 4.486 50 0 JIAARO CN(C)S(=O)(=O)Nc1ccc(N2CCC([NH2+]CC[C@H](c3ccco3)c3ccccc3)CC2)cc1 ZINC000011840013 555832880 /nfs/dbraw/zinc/83/28/80/555832880.db2.gz MEDDQNPINUUEQP-VWLOTQADSA-N 1 0 482.650 4.279 50 0 JIAARO C[N@H+](CCCNC(=O)CCC(=O)N1Cc2ccccc2Oc2ncccc21)Cc1ccccc1 ZINC000020579316 555833996 /nfs/dbraw/zinc/83/39/96/555833996.db2.gz JNNRTNFLUHKGCW-UHFFFAOYSA-N 1 0 458.562 4.139 50 0 JIAARO O=C1c2cccc3cccc(c32)C(=O)N1CC1CC[NH+](C[C@H](O)COc2ccc(Cl)cc2)CC1 ZINC000011847311 555834845 /nfs/dbraw/zinc/83/48/45/555834845.db2.gz XYHMTVQUVLZAAP-NRFANRHFSA-N 1 0 478.976 4.241 50 0 JIAARO O=C(Cc1cccc(F)c1)NCc1nnc2n1CC[N@@H+](Cc1ccc(-c3ccc(Cl)cc3)o1)CC2 ZINC000020598312 555840230 /nfs/dbraw/zinc/84/02/30/555840230.db2.gz YBWPZLKSBDTDLG-UHFFFAOYSA-N 1 0 493.970 4.248 50 0 JIAARO COc1ccc([C@@H](CNC(=O)c2cc(-c3ccc(Br)cc3)on2)[NH+](C)C)cc1OC ZINC000011905393 555853423 /nfs/dbraw/zinc/85/34/23/555853423.db2.gz PERAHLCZJGJBBT-GOSISDBHSA-N 1 0 474.355 4.154 50 0 JIAARO CCOc1ccc(CN2CCOc3ccc(C[NH+]4CCC(O)(c5cccnc5)CC4)cc3C2)cc1 ZINC000011912904 555862312 /nfs/dbraw/zinc/86/23/12/555862312.db2.gz VKRROXXKKHERQE-UHFFFAOYSA-N 1 0 473.617 4.359 50 0 JIAARO C[C@@H](C(=O)NC(c1ccccc1)c1ccccc1)[NH+]1CCC(C(=O)Nc2ccccc2O)CC1 ZINC000015043527 555865911 /nfs/dbraw/zinc/86/59/11/555865911.db2.gz QUFMOGMMMTXJGI-FQEVSTJZSA-N 1 0 457.574 4.337 50 0 JIAARO C[N@H+](Cc1ccc(OC[C@H]2CCCN(C(=O)Cn3cncn3)C2)cc1)Cc1cccc2ccccc21 ZINC000015068962 555868604 /nfs/dbraw/zinc/86/86/04/555868604.db2.gz YIDYZQVZCRJIOH-DEOSSOPVSA-N 1 0 483.616 4.381 50 0 JIAARO COc1ccccc1C[NH2+]C1CCN(c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)CC1 ZINC000015069454 555869120 /nfs/dbraw/zinc/86/91/20/555869120.db2.gz UKLIJIVSLSQQMT-UHFFFAOYSA-N 1 0 473.573 4.113 50 0 JIAARO NS(=O)(=O)c1ccc(CC[NH2+]Cc2cc(Br)ccc2OCc2cccs2)cc1 ZINC000015356872 555900537 /nfs/dbraw/zinc/90/05/37/555900537.db2.gz WUEHNHBKNJTEEC-UHFFFAOYSA-N 1 0 481.437 4.069 50 0 JIAARO CCOC(=O)C1(Cc2cccc(OC)c2)CC[NH+](CC2=Cc3cc(OC)ccc3OC2)CC1 ZINC000012073828 555902181 /nfs/dbraw/zinc/90/21/81/555902181.db2.gz HVWXYVMBFJKOFM-UHFFFAOYSA-N 1 0 451.563 4.368 50 0 JIAARO CC1(C)C[C@@H](C(=O)N2CCOc3ccc(C[NH+]4CCN(c5ccc(F)cc5)CC4)cc3C2)CCO1 ZINC000012148852 555920696 /nfs/dbraw/zinc/92/06/96/555920696.db2.gz PJDMQROUGCQNPD-QFIPXVFZSA-N 1 0 481.612 4.074 50 0 JIAARO COC(=O)CC[C@H]1C[N@H+](Cc2ccc(C)s2)CC[C@H]1N1CCN(c2ccccc2OC)CC1 ZINC000012162603 555931317 /nfs/dbraw/zinc/93/13/17/555931317.db2.gz XQFGYRWQYZFYIV-JTHBVZDNSA-N 1 0 471.667 4.031 50 0 JIAARO Cc1cc2c(cc3n2C[C@](C)(C(=O)NC2CCCCC2)N(CCC[NH+]2CCCCCC2)C3=O)o1 ZINC000015675405 555933669 /nfs/dbraw/zinc/93/36/69/555933669.db2.gz PZCVKSPVGIJGGX-HHHXNRCGSA-N 1 0 468.642 4.472 50 0 JIAARO COc1ccc2cc3n(c2c1)C[C@](C)(C(=O)NC1CCCCC1)N(CC[NH+]1CCCCCC1)C3=O ZINC000015676949 555940574 /nfs/dbraw/zinc/94/05/74/555940574.db2.gz SALGYJMHHBMDKW-MUUNZHRXSA-N 1 0 480.653 4.189 50 0 JIAARO Cc1oc(-c2ccc(C(=O)NCC[NH+]3CCCC3)cc2)nc1C[S@@](=O)c1ccc(C)cc1 ZINC000015682292 555951737 /nfs/dbraw/zinc/95/17/37/555951737.db2.gz ZOFOUPXILQSZRR-YTTGMZPUSA-N 1 0 451.592 4.092 50 0 JIAARO COc1cc(OC)cc(C(=O)N2CCC3(CC2)Nc2cccnc2[NH+]=C3NC2CCCCC2)c1 ZINC000015729622 555970327 /nfs/dbraw/zinc/97/03/27/555970327.db2.gz FXDCVVSTSNDYEG-UHFFFAOYSA-N 1 0 463.582 4.152 50 0 biogenic JIAARO COc1cccc(CN2CC[NH+](C3CCN(c4cccc(NC(=O)c5cccnc5)c4)CC3)CC2)c1 ZINC000022917702 555971412 /nfs/dbraw/zinc/97/14/12/555971412.db2.gz AWGFZUJUYATUNU-UHFFFAOYSA-N 1 0 485.632 4.129 50 0 JIAARO COc1ccc(CN2CC[NH+](CCCOc3cccc4ccccc43)CC2)c(OC)c1OC ZINC000022942789 555992960 /nfs/dbraw/zinc/99/29/60/555992960.db2.gz ALFZGIPPCNDUND-UHFFFAOYSA-N 1 0 450.579 4.452 50 0 JIAARO CC[NH+]1CCN(c2ncnc3sc(C(=O)N4CCC(Cc5ccccc5)CC4)c(C)c32)CC1 ZINC000015776118 555995923 /nfs/dbraw/zinc/99/59/23/555995923.db2.gz IHOJLOTZYTXXEA-UHFFFAOYSA-N 1 0 463.651 4.237 50 0 JIAARO CCn1c(C[NH2+][C@H](C)c2ccc3ccccc3c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000012532443 556002601 /nfs/dbraw/zinc/00/26/01/556002601.db2.gz HNDLAHOZGGWNJK-LJQANCHMSA-N 1 0 478.618 4.081 50 0 JIAARO CC[NH+]1CCN([C@H](c2ccc(Cl)cc2)c2c(O)cc(C)n(Cc3ccc(OC)cc3)c2=O)CC1 ZINC000023086479 556007439 /nfs/dbraw/zinc/00/74/39/556007439.db2.gz YZYFYNQZNAEYEZ-AREMUKBSSA-N 1 0 482.024 4.300 50 0 JIAARO C[NH+]1CCN(Cc2cc(-c3ccc(F)cc3)ccc2OCC(=O)NCc2ccccc2F)CC1 ZINC000023153678 556024066 /nfs/dbraw/zinc/02/40/66/556024066.db2.gz GBGIEAIYGMELMH-UHFFFAOYSA-N 1 0 465.544 4.074 50 0 JIAARO CCOC(=O)c1c(C)c(Cc2ccc3c(c2)OCO3)sc1NC(=O)C[NH2+]Cc1ccccc1 ZINC000012565848 556063664 /nfs/dbraw/zinc/06/36/64/556063664.db2.gz IPSJLVSOMOOXPF-UHFFFAOYSA-N 1 0 466.559 4.281 50 0 JIAARO Cc1cc(S(=O)(=O)Nc2ccc(C(=O)NC[C@@H](c3ccco3)[NH+]3CCCC3)cc2)ccc1F ZINC000015934618 556071790 /nfs/dbraw/zinc/07/17/90/556071790.db2.gz SMASQYBFCAGLCY-QFIPXVFZSA-N 1 0 471.554 4.095 50 0 JIAARO COc1ccc([C@H](CNC(=O)[C@@H](CCSC)NC(=O)c2ccccc2Cl)[NH+]2CCCC2)cc1 ZINC000023485794 556075438 /nfs/dbraw/zinc/07/54/38/556075438.db2.gz RTGSJXCUAHLLBR-PKTZIBPZSA-N 1 0 490.069 4.153 50 0 JIAARO C[NH+]1CCN(c2ccc(Cl)cc2NC(=O)COc2ccc(Br)cc2F)CC1 ZINC000016002710 556107303 /nfs/dbraw/zinc/10/73/03/556107303.db2.gz FZTRYGRRFVDBIC-UHFFFAOYSA-N 1 0 456.743 4.011 50 0 JIAARO CCOc1ccc(NC(=O)C[NH2+][C@@H](C)c2ccc3ccccc3c2)cc1S(=O)(=O)N1CCCC1 ZINC000012936197 556151095 /nfs/dbraw/zinc/15/10/95/556151095.db2.gz JHRQLEFDQBTZKL-IBGZPJMESA-N 1 0 481.618 4.312 50 0 JIAARO CC[NH+](CC)CCOc1ccccc1NC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)c1 ZINC000012991427 556184370 /nfs/dbraw/zinc/18/43/70/556184370.db2.gz USMBRCLLUOMEOR-SFTDATJTSA-N 1 0 487.666 4.326 50 0 JIAARO COc1cccc([C@H](CNC(=O)c2csc(COc3ccc(F)cc3)n2)[NH+]2CCCC2)c1 ZINC000013010458 556202584 /nfs/dbraw/zinc/20/25/84/556202584.db2.gz QRWAOGHNKDECMD-QFIPXVFZSA-N 1 0 455.555 4.437 50 0 JIAARO C[NH+](C)[C@H](CNC(=O)CSc1nnc(-c2ccccc2F)n1-c1ccccc1)Cc1ccccc1 ZINC000025382512 556210858 /nfs/dbraw/zinc/21/08/58/556210858.db2.gz JZPRDBZWCPUEIO-QFIPXVFZSA-N 1 0 489.620 4.455 50 0 JIAARO Cc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)NC[C@H](c3ccco3)[NH+]3CCCC3)cc2)c1 ZINC000013096526 556290840 /nfs/dbraw/zinc/29/08/40/556290840.db2.gz KSJSMZKPRWENSC-JOCHJYFZSA-N 1 0 468.575 4.231 50 0 JIAARO COc1ccccc1[C@@H](CNC(=O)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(C)C)[NH+]1CCCC1 ZINC000027571086 556298502 /nfs/dbraw/zinc/29/85/02/556298502.db2.gz PVERPYPGUSAQLE-AEJGKZQPSA-N 1 0 481.681 4.306 50 0 JIAARO Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2C)cc1 ZINC000029370564 556350912 /nfs/dbraw/zinc/35/09/12/556350912.db2.gz ZETCRHGEINVCQF-UHFFFAOYSA-N 1 0 450.612 4.005 50 0 JIAARO Cc1ccc(C[NH+]2CCC(CNC(=O)[C@H](C)n3c4ccccc4nc(C(F)(F)F)c3=O)CC2)cc1 ZINC000032944860 556559000 /nfs/dbraw/zinc/55/90/00/556559000.db2.gz ICNAQCAHQQKPPY-SFHVURJKSA-N 1 0 486.538 4.313 50 0 JIAARO O[C@@H](C[NH2+]C[C@@H]1CCCO1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 ZINC000008677254 562950598 /nfs/dbraw/zinc/95/05/98/562950598.db2.gz LAQAENADPYABIU-HOTGVXAUSA-N 1 0 482.216 4.449 50 0 aggregator JIAARO Cc1cc(C(=O)NCc2nnc3n2CC[N@@H+](Cc2ccc4c(c2)Cc2ccccc2-4)CC3)c(C)o1 ZINC000012047789 562958855 /nfs/dbraw/zinc/95/88/55/562958855.db2.gz IFCYBJHHFGKVOY-UHFFFAOYSA-N 1 0 467.573 4.047 50 0 JIAARO COc1cc2c(cc1OCC1CC[NH+](C)CC1)ncnc2Nc1ccc(Br)cc1F ZINC000053683345 563205908 /nfs/dbraw/zinc/20/59/08/563205908.db2.gz UHTHHESEBZOYNR-UHFFFAOYSA-N 1 0 475.362 4.426 50 0 fda JIAARO Cc1ccc(C(=O)N2CCC(CC(=O)NCC[NH+]3CCC(Cc4ccccc4)CC3)CC2)cc1 ZINC000032974216 569605251 /nfs/dbraw/zinc/60/52/51/569605251.db2.gz QHNDMQILQPKGEZ-UHFFFAOYSA-N 1 0 461.650 4.308 50 0 JIAARO Cc1ccc(C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(c4cccc(C)c4NC3=O)[C@]23c2ccccc2NC3=O)cc1 ZINC000061997750 569609979 /nfs/dbraw/zinc/60/99/79/569609979.db2.gz XBZFWBUPXLINMY-BAAZAXTHSA-N 1 0 477.564 4.318 50 0 biogenic JIAARO O=C(CCCc1nnc(C(=O)Nc2cccc(F)c2)s1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000032995430 569610221 /nfs/dbraw/zinc/61/02/21/569610221.db2.gz VCQPXJUBIXVMTR-UHFFFAOYSA-N 1 0 481.597 4.033 50 0 JIAARO Cc1cc2nc(C)c(=O)n(Cc3ccc(C(=O)NCC[N@@H+](C)Cc4ccccc4)cc3)c2cc1C ZINC000033006090 569614666 /nfs/dbraw/zinc/61/46/66/569614666.db2.gz QKZDSQDBDPSIPZ-UHFFFAOYSA-N 1 0 468.601 4.232 50 0 JIAARO COc1ccc(OC)c(NC(=O)[C@@H]2C[C@H](CC(C)C)[NH2+][C@@]23C(=O)Nc2c3cc(C)cc2Cl)c1 ZINC000064165586 569616392 /nfs/dbraw/zinc/61/63/92/569616392.db2.gz NQBXAZUVKPFFEI-NNSISHGFSA-N 1 0 471.985 4.476 50 0 JIAARO O=C(NCC[NH+]1CCC(Cc2ccccc2)CC1)[C@H]1CCCN(c2nc3ncccc3n3cccc23)C1 ZINC000033019123 569618497 /nfs/dbraw/zinc/61/84/97/569618497.db2.gz MLLPUZDRIBRYDN-VWLOTQADSA-N 1 0 496.659 4.170 50 0 JIAARO C[C@@H]1C[C@H](C)C[N@@H+](CCCN2C(=O)c3cc4sccc4n3C[C@@]2(C)C(=O)NC2CCCC2)C1 ZINC000033331711 569624188 /nfs/dbraw/zinc/62/41/88/569624188.db2.gz YDVPXSSJXISZMQ-ANSQWYIGSA-N 1 0 470.683 4.344 50 0 JIAARO C[C@H]1CCCC[N@@H+]1CCNC(=O)CN(C)c1nn2c(nc(-c3ccccc3)c2NC2CCCC2)s1 ZINC000064704313 569624871 /nfs/dbraw/zinc/62/48/71/569624871.db2.gz UIKSCRXEXKRMCS-IBGZPJMESA-N 1 0 495.697 4.239 50 0 JIAARO C[C@H]1CCCC[N@@H+]1CCNC(=O)CN(C)c1nn2c(nc(-c3ccccc3)c2NC(C)(C)C)s1 ZINC000064704459 569624956 /nfs/dbraw/zinc/62/49/56/569624956.db2.gz HCUMVZCWMRGXEO-SFHVURJKSA-N 1 0 483.686 4.095 50 0 JIAARO C[C@@H]1CCCC[N@@H+]1CCNC(=O)CN(C)c1nn2c(nc(-c3ccccc3)c2NC(C)(C)C)s1 ZINC000064704457 569624970 /nfs/dbraw/zinc/62/49/70/569624970.db2.gz HCUMVZCWMRGXEO-GOSISDBHSA-N 1 0 483.686 4.095 50 0 JIAARO O=S(=O)(Nc1ccc(N2CC[NH+](Cc3ccc(C(F)(F)F)cc3)CC2)nc1)c1ccc(F)cc1 ZINC000034667896 569640520 /nfs/dbraw/zinc/64/05/20/569640520.db2.gz DNIXXUDXESFCLO-UHFFFAOYSA-N 1 0 494.514 4.363 50 0 JIAARO COc1ccccc1C[N@@H+]1CCCN(c2ccc(NC(=O)COc3ccc(Cl)cc3)cn2)CC1 ZINC000034681704 569643484 /nfs/dbraw/zinc/64/34/84/569643484.db2.gz YIXRUPIBFVJBCN-UHFFFAOYSA-N 1 0 480.996 4.473 50 0 JIAARO O=C(Nc1ccc(N2CCC[N@@H+](C[C@H](O)Cc3ccccc3)CC2)nc1)c1ccccc1Cl ZINC000034682217 569643757 /nfs/dbraw/zinc/64/37/57/569643757.db2.gz CBEAPFJUGZHUKZ-JOCHJYFZSA-N 1 0 464.997 4.103 50 0 JIAARO C[N@H+](CCCNC(=O)[C@H]1CCCN(c2ncc(-c3ccc(F)cc3)cn2)C1)Cc1ccccc1 ZINC000065023169 569649652 /nfs/dbraw/zinc/64/96/52/569649652.db2.gz BZTYJNDINKLNDC-QHCPKHFHSA-N 1 0 461.585 4.137 50 0 JIAARO O=C(CC[N@@H+]1CCc2sccc2[C@H]1c1ccccc1)N1CCCN(C(=O)Cc2cccs2)CC1 ZINC000034830056 569663699 /nfs/dbraw/zinc/66/36/99/569663699.db2.gz XKCWTACZOPBOHR-HHHXNRCGSA-N 1 0 493.698 4.451 50 0 JIAARO Cc1nn(-c2ccccc2)c(N2CC[NH+](C)CC2)c1CN(CCC(C)C)S(=O)(=O)c1ccccc1 ZINC000034834877 569664982 /nfs/dbraw/zinc/66/49/82/569664982.db2.gz GFYQHELBEWUONN-UHFFFAOYSA-N 1 0 495.693 4.170 50 0 JIAARO O=C(NCC[NH+]1CCCCC1)c1nnc(N2CCC(Cc3ccccc3)CC2)c2ccccc21 ZINC000034837648 569666624 /nfs/dbraw/zinc/66/66/24/569666624.db2.gz YRSMVWGISSPEKJ-UHFFFAOYSA-N 1 0 457.622 4.305 50 0 JIAARO CCOc1ccc(-n2c(=O)c3ccc(C(=O)OC)cc3nc2N2CC[NH+](C3CCCCC3)CC2)cc1 ZINC000065306600 569672204 /nfs/dbraw/zinc/67/22/04/569672204.db2.gz FLSFLTCSZCJZNR-UHFFFAOYSA-N 1 0 490.604 4.026 50 0 JIAARO Cc1ccc(NC(=O)N(CC[NH+](C)C)Cc2ccc(OS(=O)(=O)c3ccc(F)cc3)cc2)cc1 ZINC000034921762 569672505 /nfs/dbraw/zinc/67/25/05/569672505.db2.gz RAZCNCSMZZLJEA-UHFFFAOYSA-N 1 0 485.581 4.498 50 0 JIAARO CCCN1C(=O)c2ccccc2[C@@H](C(=O)N2CC[NH+](C3CCCC3)CC2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000034927968 569673278 /nfs/dbraw/zinc/67/32/78/569673278.db2.gz QEFHRRQIKBHWFA-SXOMAYOGSA-N 1 0 489.616 4.193 50 0 JIAARO CCCN1C(=O)c2ccccc2[C@H](C(=O)N2CC[NH+](C3CCCC3)CC2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000034927970 569673294 /nfs/dbraw/zinc/67/32/94/569673294.db2.gz QEFHRRQIKBHWFA-SVBPBHIXSA-N 1 0 489.616 4.193 50 0 JIAARO CC(C)N(C[C@H]1CCCN(C(=O)NC[C@@H](c2ccco2)[NH+]2CCCC2)C1)C(=O)OC(C)(C)C ZINC000065549520 569675799 /nfs/dbraw/zinc/67/57/99/569675799.db2.gz USQUOAVXFJGTHK-SFTDATJTSA-N 1 0 462.635 4.484 50 0 JIAARO COc1ccc(C2=NC3(CC[NH+](C)CC3)N=C2SCC(=O)Nc2ccc(F)c(Cl)c2)cc1 ZINC000035372709 569683162 /nfs/dbraw/zinc/68/31/62/569683162.db2.gz OTQVUOKHRXYSJP-UHFFFAOYSA-N 1 0 474.989 4.483 50 0 JIAARO O=C(CCNC(=O)c1cc(F)ccc1Br)N1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000068705381 569691700 /nfs/dbraw/zinc/69/17/00/569691700.db2.gz XCGOGYDUASEEHM-UHFFFAOYSA-N 1 0 498.396 4.206 50 0 JIAARO CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccccc2N2CC[NH+](CCc3ccncc3)CC2)CC1 ZINC000068842316 569692520 /nfs/dbraw/zinc/69/25/20/569692520.db2.gz ZKLUPMGREFWXHZ-UHFFFAOYSA-N 1 0 493.652 4.032 50 0 JIAARO CC[NH+](CC)Cc1ccccc1CNC(=O)[C@@H]1CCCN1C(=O)c1cc(Cl)ccc1OC ZINC000069415525 569692856 /nfs/dbraw/zinc/69/28/56/569692856.db2.gz CHWLZLIWXVXOED-QFIPXVFZSA-N 1 0 458.002 4.111 50 0 JIAARO O=C(NC1CC[NH+](CC2CCCCC2)CC1)c1ccc(S(=O)(=O)NCc2cccs2)cc1 ZINC000069982675 569694522 /nfs/dbraw/zinc/69/45/22/569694522.db2.gz HBSWUAHZPYKXKN-UHFFFAOYSA-N 1 0 475.680 4.001 50 0 JIAARO COc1cccc(N2CCN(C(=O)C3CC[NH+](Cc4cn(C)c5ccc(Cl)cc45)CC3)CC2)c1 ZINC000035562273 569704746 /nfs/dbraw/zinc/70/47/46/569704746.db2.gz QEOLVUMVIWMMQU-UHFFFAOYSA-N 1 0 481.040 4.401 50 0 JIAARO CC[NH+](CC)CCC[C@H](C)NC(=O)c1cccc(CN2C(=O)COc3ccc(C(C)=O)cc32)c1 ZINC000035829232 569712840 /nfs/dbraw/zinc/71/28/40/569712840.db2.gz RIENUXMOBSMJQU-IBGZPJMESA-N 1 0 465.594 4.055 50 0 JIAARO Cc1cc(N2CC[NH+](Cc3ccccc3)CC2)nc(SCc2cccc(C(=O)NC3CC3)c2)n1 ZINC000036029318 569751216 /nfs/dbraw/zinc/75/12/16/569751216.db2.gz LVMQJLIHZRJCGI-UHFFFAOYSA-N 1 0 473.646 4.292 50 0 JIAARO Cc1ccc(-c2cn(-c3ccc(C)cc3)c(NC(=O)CN(CC[NH+](C)C)C(=O)C(C)C)n2)cc1 ZINC000036051326 569756495 /nfs/dbraw/zinc/75/64/95/569756495.db2.gz QNHSSECUKALSSR-UHFFFAOYSA-N 1 0 461.610 4.141 50 0 JIAARO Cc1c2c(ccc1Cl)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2[C@H]2CCCN21 ZINC000101344845 569793872 /nfs/dbraw/zinc/79/38/72/569793872.db2.gz VZHMACPGRZDTGC-ZHSNQQFMSA-N 1 0 489.881 4.098 50 0 JIAARO CCCc1nc2c(c(=O)n1CC(=O)Nc1ccc(Cl)cc1)CCN(Cc1ccccc1)C2 ZINC000101878953 569806969 /nfs/dbraw/zinc/80/69/69/569806969.db2.gz KXENKQWTEWLFGN-UHFFFAOYSA-N 1 0 450.970 4.046 50 0 JIAARO COC(=O)C1=C(C)N=C2SC=C(CC(=O)N(C)C3CC[NH+](C)CC3)N2[C@H]1c1cccc(Cl)c1 ZINC000102742145 569819378 /nfs/dbraw/zinc/81/93/78/569819378.db2.gz VYVQAXJXMLHECE-QFIPXVFZSA-N 1 0 489.041 4.031 50 0 JIAARO COC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC[NH+]3CCCCC3)N2[C@H]1c1ccc(Cl)cc1 ZINC000102746831 569820157 /nfs/dbraw/zinc/82/01/57/569820157.db2.gz FJOUXDFSHHMEMK-QFIPXVFZSA-N 1 0 489.041 4.080 50 0 JIAARO CCC1=C(C(=O)OC)[C@@H](c2ccc(C)cc2C)N2C(CC(=O)NCC[C@@H]3CCC[N@@H+]3C)=CSC2=N1 ZINC000102941142 569829600 /nfs/dbraw/zinc/82/96/00/569829600.db2.gz UWNIQFODGGRYET-UQBPGWFLSA-N 1 0 496.677 4.432 50 0 JIAARO COC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCC[N@H+](C)CC3)N2[C@H]1c1ccc(C(C)C)cc1 ZINC000103292865 569834264 /nfs/dbraw/zinc/83/42/64/569834264.db2.gz LWMPAJYQKGQEAR-DEOSSOPVSA-N 1 0 482.650 4.112 50 0 JIAARO Cc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=C3SC=C(CC(=O)N4CC[C@@H]([NH+](C)C)C4)N32)cc1 ZINC000103297689 569834504 /nfs/dbraw/zinc/83/45/04/569834504.db2.gz DZYMZLJZLYGXOM-YKSBVNFPSA-N 1 0 482.650 4.074 50 0 JIAARO O=C([C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@@H]12)N1CCOCC1 ZINC000104917271 569847001 /nfs/dbraw/zinc/84/70/01/569847001.db2.gz WDFKFJPXMZHUFO-GGAORHGYSA-N 1 0 493.957 4.081 50 0 JIAARO O=C(NCC[NH+]1CCCCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ccccc3)C[C@H]12 ZINC000104920829 569847361 /nfs/dbraw/zinc/84/73/61/569847361.db2.gz HSYZXMMCUSKGDN-UKILVPOCSA-N 1 0 486.582 4.175 50 0 JIAARO O=C(C[NH2+][C@@H](CN1CCOCC1)c1ccccc1)N(Cc1ccco1)C12CC3CC(CC(C3)C1)C2 ZINC000049574106 569848744 /nfs/dbraw/zinc/84/87/44/569848744.db2.gz OBOFTYACVMVFJL-UDWGGLNASA-N 1 0 477.649 4.240 50 0 JIAARO COc1ccc(Oc2c(CN(C[C@H](C)O)C[C@@H]3CCCO3)c(C)nn2-c2ccccc2)cc1 ZINC000105002071 569848960 /nfs/dbraw/zinc/84/89/60/569848960.db2.gz GWIQHDFUMKBTKI-CYFREDJKSA-N 1 0 451.567 4.343 50 0 JIAARO COc1ccc(C2=NN(C(=O)C[N@@H+]3CCCC[C@@H]3C)[C@@H](c3ccccc3OC)C2)cc1OC ZINC000105011004 569850900 /nfs/dbraw/zinc/85/09/00/569850900.db2.gz PSYVTTRWVBQWEP-PGRDOPGGSA-N 1 0 451.567 4.265 50 0 JIAARO Cc1ccccc1[C@H]1c2ccsc2CC[N@H+]1[C@H](C)C(=O)N1CCCN(C(=O)C(C)(C)C)CC1 ZINC000105060353 569852584 /nfs/dbraw/zinc/85/25/84/569852584.db2.gz FWOQIYZXXHKJHC-YKSBVNFPSA-N 1 0 467.679 4.500 50 0 JIAARO C=CC(=O)Nc1cc(Nc2nccc(-c3c[nH]c4ccccc43)n2)c(OC)cc1N(C)CC[NH+](C)C ZINC000147059673 569867877 /nfs/dbraw/zinc/86/78/77/569867877.db2.gz IQNVEOMHJHBNHC-UHFFFAOYSA-N 1 0 485.592 4.499 50 0 in-vitro JIAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(CCOC)[C@H]1c1cccs1 ZINC000245228561 570055707 /nfs/dbraw/zinc/05/57/07/570055707.db2.gz MVJYPSCYAKAIAT-ZPZUNKDASA-N 1 0 483.678 4.446 50 0 JIAARO CC1CCC(NC(=O)[C@]2(C)Cn3c4ccoc4cc3C(=O)N2CCC[N@@H+]2CCCC[C@H]2C)CC1 ZINC000245239377 570057700 /nfs/dbraw/zinc/05/77/00/570057700.db2.gz IFKGYTUXZYXLRX-HPLYCVKXSA-N 1 0 468.642 4.408 50 0 JIAARO O=C1[C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(c4ccccc4N(Cc4ccccc4)C3=O)[C@H]2C(=O)N1c1cccc(Cl)c1 ZINC000245255087 570059853 /nfs/dbraw/zinc/05/98/53/570059853.db2.gz FLEJDNAIIQAFEC-GYKHTSFTSA-N 1 0 497.982 4.366 50 0 JIAARO CCOC(=O)C1C(C[N@@H+]2CC[C@@H](c3ccc(C)cc3)C2)=NC(=O)N[C@H]1c1ccc(OC(C)C)cc1 ZINC000245380622 570067575 /nfs/dbraw/zinc/06/75/75/570067575.db2.gz CRDPUDAOORRLLK-GJZUVCINSA-N 1 0 477.605 4.443 50 0 JIAARO CC(C)c1ccc(N2CCN(C(=O)[C@H]3CCC[N@H+](Cc4nc5ccccc5n4C)C3)CC2)cc1 ZINC000248027498 570073031 /nfs/dbraw/zinc/07/30/31/570073031.db2.gz MQKXBDCSRVHXFZ-QHCPKHFHSA-N 1 0 459.638 4.258 50 0 JIAARO CCn1c(C[NH+]2CCCCCC2)nc2cc(NC(=O)Cn3nc(C)c4ccccc4c3=O)ccc21 ZINC000009942178 195029746 /nfs/dbraw/zinc/02/97/46/195029746.db2.gz PSXGOAMJCINYSL-UHFFFAOYSA-N 1 0 472.593 4.089 50 0 JIAARO COc1cccc([C@H](CNC(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)[NH+]2CCCC2)c1 ZINC000012605060 195050275 /nfs/dbraw/zinc/05/02/75/195050275.db2.gz CRUGIMZSLIRGJN-VWLOTQADSA-N 1 0 497.592 4.202 50 0 JIAARO Cc1c(=O)c2cccc(C(=O)Nc3ccc(N4CC[NH+](C)CC4)nc3)c2oc1-c1ccccc1 ZINC000012612565 195054369 /nfs/dbraw/zinc/05/43/69/195054369.db2.gz MPZSDCJOFJNVLI-UHFFFAOYSA-N 1 0 454.530 4.168 50 0 JIAARO O=C(C[N@H+](Cc1ccc2c(c1)OCO2)C1CCCC1)Nc1ccccc1I ZINC000012748094 195103779 /nfs/dbraw/zinc/10/37/79/195103779.db2.gz ZVFNNQMURZTYKW-UHFFFAOYSA-N 1 0 478.330 4.403 50 0 JIAARO CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C[NH2+][C@@H](C)c1cc(C)ccc1C ZINC000012753970 195107527 /nfs/dbraw/zinc/10/75/27/195107527.db2.gz FIZLUULLWJXNLD-FQEVSTJZSA-N 1 0 473.639 4.166 50 0 JIAARO C[NH+](C)[C@H](CNC(=O)c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1)c1cccc(F)c1 ZINC000012766475 195113877 /nfs/dbraw/zinc/11/38/77/195113877.db2.gz XAHUIEHIVPENIP-JOCHJYFZSA-N 1 0 475.973 4.313 50 0 JIAARO CCc1ccc([C@H](CNC(=O)CCc2nc3ccccc3n(-c3ccc(OC)cc3)c2=O)[NH+](C)C)cc1 ZINC000012777731 195122225 /nfs/dbraw/zinc/12/22/25/195122225.db2.gz ZKTQJFQJBFYSPP-NDEPHWFRSA-N 1 0 498.627 4.308 50 0 JIAARO Cn1c(=O)c2c(-c3cccs3)csc2nc1SCC(=O)N[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000012793705 195134037 /nfs/dbraw/zinc/13/40/37/195134037.db2.gz UHWPGBPPKUEOFX-QGZVFWFLSA-N 1 0 496.683 4.206 50 0 JIAARO CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)C[NH2+][C@H](C)c2cccc3ccccc32)c1 ZINC000012884952 195170176 /nfs/dbraw/zinc/17/01/76/195170176.db2.gz TXXKGYHBTYNMFC-LJQANCHMSA-N 1 0 453.608 4.468 50 0 JIAARO O=C(NCc1ccc(C[NH+]2CCCC2)cc1)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 ZINC000012890548 195172593 /nfs/dbraw/zinc/17/25/93/195172593.db2.gz DSZPBNNVXUTMGV-UHFFFAOYSA-N 1 0 467.566 4.152 50 0 JIAARO CCCn1c(CN2CC[NH+](C)CC2)nc2cc(NC(=O)COc3ccc(Cl)c(C)c3)ccc21 ZINC000020677693 195202827 /nfs/dbraw/zinc/20/28/27/195202827.db2.gz GCLZJYODQZPMIN-UHFFFAOYSA-N 1 0 470.017 4.173 50 0 JIAARO O=C(NCCCN1CC[NH+](Cc2ccccc2)CC1)c1cc(-c2ccncc2)nc2ccccc21 ZINC000020682021 195204092 /nfs/dbraw/zinc/20/40/92/195204092.db2.gz TXTXZNVCQUGSKF-UHFFFAOYSA-N 1 0 465.601 4.235 50 0 JIAARO CCC[NH+](CCC)CCCNC(=O)CN1C(=O)/C(=C/c2ccccc2F)Oc2ccccc21 ZINC000020733695 195211498 /nfs/dbraw/zinc/21/14/98/195211498.db2.gz RABPICISGRCWPC-MOHJPFBDSA-N 1 0 453.558 4.221 50 0 JIAARO COC(=O)c1c(OCc2ccc(F)cc2)cc(=O)n2c1CC[N@H+](Cc1cc3ccccc3o1)CC2 ZINC000020774412 195223798 /nfs/dbraw/zinc/22/37/98/195223798.db2.gz TUZZUJXTZFMOED-UHFFFAOYSA-N 1 0 476.504 4.158 50 0 JIAARO CCCN(CC1CC1)C(=O)CC[C@H]1C[N@H+](Cc2ccc(Cl)cc2)CC[C@H]1N1CCOCC1 ZINC000020905477 195244942 /nfs/dbraw/zinc/24/49/42/195244942.db2.gz CXOZMCMOTINUJP-UKILVPOCSA-N 1 0 462.078 4.292 50 0 JIAARO CC(C)Cc1ccc(C[N@H+]2CCc3nnc([C@H](NC(=O)c4ccccn4)C(C)C)n3CC2)cc1 ZINC000020906136 195245109 /nfs/dbraw/zinc/24/51/09/195245109.db2.gz ATYIVIIOJOCBFP-RUZDIDTESA-N 1 0 460.626 4.057 50 0 JIAARO C[C@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc(CN2c3cc(-c4ccccc4)nn3CCC2=O)cc1 ZINC000020938635 195254357 /nfs/dbraw/zinc/25/43/57/195254357.db2.gz SPRFGHHQEUKOPP-QFIPXVFZSA-N 1 0 485.632 4.481 50 0 JIAARO CC(C)Cn1cc(NC(=O)NCCC[NH+]2CCN(c3ccc(F)cc3)CC2)c2ccccc2c1=O ZINC000020941451 195255675 /nfs/dbraw/zinc/25/56/75/195255675.db2.gz NJYMIJVQPSCJCF-UHFFFAOYSA-N 1 0 479.600 4.130 50 0 JIAARO CCNC(=O)[C@@H]1C[C@@H]([NH2+]C2CCN(Cc3ccccc3)CC2)CN1Cc1ccc2ccccc2c1 ZINC000020999696 195265227 /nfs/dbraw/zinc/26/52/27/195265227.db2.gz NCIXIFHSDQTDRT-WDYNHAJCSA-N 1 0 470.661 4.173 50 0 JIAARO O=C(CCCn1c(=O)oc2ccccc21)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000058173780 195371478 /nfs/dbraw/zinc/37/14/78/195371478.db2.gz QYTCQVNGUYNXKS-UHFFFAOYSA-N 1 0 470.573 4.336 50 0 JIAARO CC[NH+](CC)CCn1ccc2cc(NC(=O)CNC(=O)C34CC5CC(CC(C5)C3)C4)ccc21 ZINC000058174329 195371494 /nfs/dbraw/zinc/37/14/94/195371494.db2.gz CEIDNVIERYGLBN-UHFFFAOYSA-N 1 0 450.627 4.254 50 0 JIAARO CC[NH+](CC)Cc1cccc(CNC(=O)c2nn(-c3cccc(C(F)(F)F)c3)c(C)cc2=O)c1 ZINC000059266447 195396393 /nfs/dbraw/zinc/39/63/93/195396393.db2.gz DUJWSCUBCSNBEF-UHFFFAOYSA-N 1 0 472.511 4.332 50 0 JIAARO O=C(CSc1cc(C(=O)NC2CC2)c2ccccc2n1)Nc1cccc(C[NH+]2CCSCC2)c1 ZINC000062640152 195429204 /nfs/dbraw/zinc/42/92/04/195429204.db2.gz WTOFRTKIDHSQTJ-UHFFFAOYSA-N 1 0 492.670 4.407 50 0 JIAARO CC[NH+](CC)CC(=O)N1N=C(c2ccc(OC)cc2OC)C[C@H]1c1ccc(Br)cc1 ZINC000095946212 517640243 /nfs/dbraw/zinc/64/02/43/517640243.db2.gz IMUVVVNWFOFCPY-NRFANRHFSA-N 1 0 474.399 4.486 50 0 JIAARO CC(C)N(C)c1onc(-c2ccccc2)c1C[N@H+](CCN1CCOCC1)C[C@H](O)c1ccccc1 ZINC000036248941 519634609 /nfs/dbraw/zinc/63/46/09/519634609.db2.gz YOYVDHFGCZQYQF-SANMLTNESA-N 1 0 478.637 4.054 50 0 JIAARO CC(C)CN1C[C@H]([NH2+]Cc2cccc3ccccc32)C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2 ZINC000023158356 519732617 /nfs/dbraw/zinc/73/26/17/519732617.db2.gz QRRZARRDFYWZCU-RSXGOPAZSA-N 1 0 473.617 4.116 50 0 JIAARO CC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000014796373 519796795 /nfs/dbraw/zinc/79/67/95/519796795.db2.gz HDMHNAYJGCWNFZ-NYKZCTJWSA-N 1 0 451.655 4.124 50 0 JIAARO CCC[NH+]1CCN(c2ncnc3sc(C(=O)NCc4ccc(OC(C)C)cc4)c(C)c32)CC1 ZINC000033048484 519860663 /nfs/dbraw/zinc/86/06/63/519860663.db2.gz CWKJNYTYOSEBQR-UHFFFAOYSA-N 1 0 467.639 4.249 50 0 JIAARO CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)C[C@@H](O)COC(C)C ZINC000036308870 520318488 /nfs/dbraw/zinc/31/84/88/520318488.db2.gz SZMXNXCZQRPVEW-RDGATRHJSA-N 1 0 488.694 4.484 50 0 JIAARO CCN(CC)C(=O)[C@@H]1CCC[N@@H+](C2CCN(c3ccc(C(=O)NCc4ccccc4F)cc3)CC2)C1 ZINC000014980394 520528068 /nfs/dbraw/zinc/52/80/68/520528068.db2.gz QVIXZSKJKZALSO-XMMPIXPASA-N 1 0 494.655 4.305 50 0 JIAARO CCN(CC)C(=O)[C@H]1CCC[N@H+](Cc2ccc3c(c2)CN(C/C=C/c2ccco2)CCO3)C1 ZINC000014951215 520539414 /nfs/dbraw/zinc/53/94/14/520539414.db2.gz BWWOCVSOCAATAD-CJHOVAGGSA-N 1 0 451.611 4.268 50 0 JIAARO CCO[C@H]1[C@H](NC(=O)c2ccco2)c2ccccc2C12CC[NH+](Cc1ccc(OC)c(O)c1)CC2 ZINC000012197623 520588440 /nfs/dbraw/zinc/58/84/40/520588440.db2.gz OHHVLOYWFKPFEO-FTJBHMTQSA-N 1 0 476.573 4.417 50 0 JIAARO CCn1cc(/C=C(\NC(=O)c2ccccc2F)C(=O)NCC[NH+](CC)CC)c2ccccc21 ZINC000020438822 520665811 /nfs/dbraw/zinc/66/58/11/520665811.db2.gz RPBGBAMMRUQPPZ-QJOMJCCJSA-N 1 0 450.558 4.029 50 0 JIAARO CCOc1ccc(-c2c(C)nn3c2ncc(C(=O)NCC[NH+](C)C)c3-c2ccccc2)cc1OCC ZINC000033039919 520803181 /nfs/dbraw/zinc/80/31/81/520803181.db2.gz HTVDGBXHJWJTTF-UHFFFAOYSA-N 1 0 487.604 4.461 50 0 JIAARO CC1CCN(c2ccc(-c3noc(C(=O)NC4CC[NH+](Cc5ccccc5)CC4)n3)cc2)CC1 ZINC000035457345 521038852 /nfs/dbraw/zinc/03/88/52/521038852.db2.gz YTABRPKHXMDOGH-UHFFFAOYSA-N 1 0 459.594 4.367 50 0 JIAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)C[C@H](O)COCC(C)C ZINC000036309495 521536747 /nfs/dbraw/zinc/53/67/47/521536747.db2.gz QRGZBJLSJXOBHE-DHLKQENFSA-N 1 0 488.694 4.307 50 0 JIAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)C[C@H](O)COCC(C)C ZINC000036309620 521537132 /nfs/dbraw/zinc/53/71/32/521537132.db2.gz QZRYXBNOHVKRHD-URXFXBBRSA-N 1 0 492.657 4.138 50 0 JIAARO CCC[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(OC)c1)[C@@H](C)C(C)(C)O ZINC000036310255 521537404 /nfs/dbraw/zinc/53/74/04/521537404.db2.gz HGWLTWCWVLWPHR-AVRDEDQJSA-N 1 0 460.640 4.133 50 0 JIAARO CCC[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1)C[C@H](O)CN1CCOCC1 ZINC000036304882 521679512 /nfs/dbraw/zinc/67/95/12/521679512.db2.gz FQWXLQHBCJMYJH-RUZDIDTESA-N 1 0 478.637 4.187 50 0 JIAARO CC[NH+]1CCN(Cc2nc3cc(NC(=O)COc4cc(C)ccc4C(C)C)ccc3n2C)CC1 ZINC000022804428 521689631 /nfs/dbraw/zinc/68/96/31/521689631.db2.gz IXDLNFGVQJUKPI-UHFFFAOYSA-N 1 0 463.626 4.160 50 0 JIAARO CC[NH+]1CCN(c2cc(C(C)C)nc(SCc3ccc(C(=O)N4CCCC4)cc3)n2)CC1 ZINC000036049758 521696903 /nfs/dbraw/zinc/69/69/03/521696903.db2.gz XBUUZTNYGMHIMF-UHFFFAOYSA-N 1 0 453.656 4.270 50 0 JIAARO CC[NH+]1CCN(c2ccc(NC(=O)c3cn(Cc4ccccc4)nc3-c3cccnc3)cc2)CC1 ZINC000009207836 521699086 /nfs/dbraw/zinc/69/90/86/521699086.db2.gz UVIDGQYZYYISQF-UHFFFAOYSA-N 1 0 466.589 4.388 50 0 JIAARO COc1c(Cl)c(Cl)ccc1S(=O)(=O)N1CC[NH+](C23CC4CC(CC(C4)C2)C3)CC1 ZINC000012418050 521836759 /nfs/dbraw/zinc/83/67/59/521836759.db2.gz CEDDWCCWBYMPIG-UHFFFAOYSA-N 1 0 459.439 4.277 50 0 JIAARO COc1cc(C[NH2+]CCSc2nnnn2C)cc(Br)c1OCc1ccccc1Cl ZINC000016363645 522453897 /nfs/dbraw/zinc/45/38/97/522453897.db2.gz IHPJUURHVCUCNV-UHFFFAOYSA-N 1 0 498.834 4.096 50 0 JIAARO C[N@H+](CCCN1C(=O)c2cc3occc3n2C[C@@]1(C)C(=O)NC1CCCCC1)Cc1ccccc1 ZINC000021810692 522746429 /nfs/dbraw/zinc/74/64/29/522746429.db2.gz YHZKPVCKVLAQME-NDEPHWFRSA-N 1 0 476.621 4.420 50 0 JIAARO C[N@H+](CCN1C(=O)c2cc3occc3n2C[C@]1(C)C(=O)NC1CCCCC1)C1CCCCC1 ZINC000021810723 522822629 /nfs/dbraw/zinc/82/26/29/522822629.db2.gz NTRVUBOPTWRMII-AREMUKBSSA-N 1 0 454.615 4.162 50 0 JIAARO COC(=O)CC[C@H]1C[N@H+](CCCc2ccccc2)CC[C@H]1N1CCN(c2ccccc2OC)CC1 ZINC000014978835 523119793 /nfs/dbraw/zinc/11/97/93/523119793.db2.gz ICLKTHYFVDZOSH-IZZNHLLZSA-N 1 0 479.665 4.094 50 0 JIAARO CC[C@@H]1CCCC[N@@H+]1CCNC(=O)C1CCN(c2ccc3nnc(-c4ccc(Cl)cc4)n3n2)CC1 ZINC000033260170 523171488 /nfs/dbraw/zinc/17/14/88/523171488.db2.gz NFSWPSOKBXXCEW-JOCHJYFZSA-N 1 0 496.059 4.042 50 0 JIAARO COCCCN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CC[NH+](C1CCSCC1)CC2 ZINC000014732083 523288557 /nfs/dbraw/zinc/28/85/57/523288557.db2.gz GKJORFQZZIDABM-UHFFFAOYSA-N 1 0 481.662 4.371 50 0 JIAARO COc1ccc(-c2noc(N3CCC[C@H](C(=O)NCC[N@H+](Cc4ccco4)C4CCCC4)C3)n2)cc1 ZINC000009431762 523298063 /nfs/dbraw/zinc/29/80/63/523298063.db2.gz AMSOPSHHAIVUAK-NRFANRHFSA-N 1 0 493.608 4.116 50 0 JIAARO COc1ccc(-c2noc(N3CCC[C@@H](C(=O)NCC[N@H+](Cc4ccco4)C4CCCC4)C3)n2)cc1 ZINC000009431765 523299324 /nfs/dbraw/zinc/29/93/24/523299324.db2.gz AMSOPSHHAIVUAK-OAQYLSRUSA-N 1 0 493.608 4.116 50 0 JIAARO CC[C@@]1(C2CC[NH+](Cc3cccc(Cl)c3)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000012244263 523735708 /nfs/dbraw/zinc/73/57/08/523735708.db2.gz XADDVJTYRDFJDZ-VWLOTQADSA-N 1 0 469.969 4.182 50 0 JIAARO COc1ccc(C[NH+]2CCC(O)(c3ccc4oc(C(=O)NC[C@@H]5CCCO5)cc4c3)CC2)c(C)c1C ZINC000014881248 524024017 /nfs/dbraw/zinc/02/40/17/524024017.db2.gz GEVAOKLLSFEGEG-DEOSSOPVSA-N 1 0 492.616 4.451 50 0 JIAARO C[NH+](C)C(C)(C)CN(Cc1ccc(Cl)c(Cl)c1)C(=O)Cn1cnc2ccc(F)cc2c1=O ZINC000048324593 524032126 /nfs/dbraw/zinc/03/21/26/524032126.db2.gz OVSPZWUVIVQFKO-UHFFFAOYSA-N 1 0 479.383 4.211 50 0 JIAARO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)C1CCN(c2nccnc2Sc2ccccc2)CC1 ZINC000035461452 524100589 /nfs/dbraw/zinc/10/05/89/524100589.db2.gz QECKTAJZZFILIH-HXUWFJFHSA-N 1 0 453.656 4.225 50 0 JIAARO C[C@H](CCNC(=O)c1ccc(CN2c3cc(-c4ccccc4)nn3CCC2=O)cc1)[NH+]1CCCC1 ZINC000021879686 524192181 /nfs/dbraw/zinc/19/21/81/524192181.db2.gz PHEBUUKJPIJCKZ-OAQYLSRUSA-N 1 0 471.605 4.091 50 0 JIAARO COc1ccccc1C[NH+]1CCC2(CC[C@H](CNC(=O)[C@@H](C)Oc3cccc(Cl)c3)O2)CC1 ZINC000014994027 524447968 /nfs/dbraw/zinc/44/79/68/524447968.db2.gz KLLXPUWAWIYIQW-AUSIDOKSSA-N 1 0 473.013 4.446 50 0 JIAARO C[C@H]1CN(C(=O)CCC(=O)NCCC[NH+]2CCC(Cc3ccccc3)CC2)c2ccccc2O1 ZINC000020466266 524462407 /nfs/dbraw/zinc/46/24/07/524462407.db2.gz IEXHWUKTEYVOMQ-QFIPXVFZSA-N 1 0 463.622 4.042 50 0 JIAARO COc1ccc(NCc2cccn2-c2nnc(N3CC[NH+](C4CCCCC4)CC3)s2)cc1OC ZINC000021880774 524681572 /nfs/dbraw/zinc/68/15/72/524681572.db2.gz XHGZMZYMWOBFDF-UHFFFAOYSA-N 1 0 482.654 4.413 50 0 JIAARO C[C@@H](CNC(=O)c1ccncc1)Oc1cccc(C[NH+]2CCN(c3cccc(Cl)c3)CC2)c1 ZINC000014978242 524726977 /nfs/dbraw/zinc/72/69/77/524726977.db2.gz USOZRTSFBJMWSS-FQEVSTJZSA-N 1 0 464.997 4.255 50 0 JIAARO C[C@@H](Cn1ccc2ccccc21)[NH2+]C1CCN(c2ccc(NC(=O)c3cnccn3)cc2)CC1 ZINC000014997788 524947182 /nfs/dbraw/zinc/94/71/82/524947182.db2.gz CZQXAQKUEJYSKH-FQEVSTJZSA-N 1 0 454.578 4.331 50 0 JIAARO C[C@]1(C(=O)NC2CCCCC2)Cn2c(-c3ccco3)ccc2C(=O)N1CCC[NH+]1CCCCC1 ZINC000021863294 525198676 /nfs/dbraw/zinc/19/86/76/525198676.db2.gz UVUAJJHCEFIERW-HHHXNRCGSA-N 1 0 466.626 4.288 50 0 JIAARO COc1ccc2[nH]cc([C@@H](O)C[N@@H+]3CCc4ccccc4[C@@H]3CN3C(=O)c4ccccc4C3=O)c2c1 ZINC000012437038 525495674 /nfs/dbraw/zinc/49/56/74/525495674.db2.gz ZZFLEMPMVQJSPH-SVBPBHIXSA-N 1 0 481.552 4.106 50 0 biogenic JIAARO Cc1ccc(Sc2nccnc2N2CCC(C(=O)NCC[N@H+]3CCCC[C@@H]3C)CC2)cc1 ZINC000035461419 525674723 /nfs/dbraw/zinc/67/47/23/525674723.db2.gz ZMVRSGFOWQAHHR-FQEVSTJZSA-N 1 0 453.656 4.143 50 0 JIAARO COc1cccc(C[C@@H](C2CC[NH+](Cc3ccc(O)cc3)CC2)N(C)C(=O)c2ccccn2)c1 ZINC000014993648 526072893 /nfs/dbraw/zinc/07/28/93/526072893.db2.gz DLZKDGBACIVDEN-MHZLTWQESA-N 1 0 459.590 4.391 50 0 JIAARO C[C@H]1CCCC[N@@H+]1CCNC(=O)c1ccc(OCc2nnc(C(=O)Nc3cccc(F)c3)s2)cc1 ZINC000033114275 526250502 /nfs/dbraw/zinc/25/05/02/526250502.db2.gz MOYLZACHPQFVRM-KRWDZBQOSA-N 1 0 497.596 4.113 50 0 JIAARO O=C(CC1CCCC1)Nc1cccc(N2CCC([NH2+]C[C@@H]3CCCN(c4ncccn4)C3)CC2)c1 ZINC000012206295 526357665 /nfs/dbraw/zinc/35/76/65/526357665.db2.gz UFJSCFKKLMVWNM-QHCPKHFHSA-N 1 0 476.669 4.470 50 0 JIAARO O=C(CC[N@H+]1Cc2ccccc2O[C@H](c2ccccc2)C1)N1CCC([C@@H](O)c2cccnc2)CC1 ZINC000014973134 526496665 /nfs/dbraw/zinc/49/66/65/526496665.db2.gz QLWHVNYQJZDFPT-LMSSTIIKSA-N 1 0 471.601 4.380 50 0 JIAARO Cc1nc(-c2ccc(F)cc2)sc1C(=O)N1CCC([C@H](C)C(=O)NCCC[NH+]2CCCC2)CC1 ZINC000065007079 526574454 /nfs/dbraw/zinc/57/44/54/526574454.db2.gz DGPZVOSZOAZWJE-SFHVURJKSA-N 1 0 486.657 4.348 50 0 JIAARO O=C(NCc1ccc(C[NH+]2CCCC2)cc1)[C@H]1CCCN1C(=O)c1ccc2ccccc2c1O ZINC000084595051 526656409 /nfs/dbraw/zinc/65/64/09/526656409.db2.gz LEKGXKBFBOUQJE-RUZDIDTESA-N 1 0 457.574 4.062 50 0 JIAARO O=C(NCc1ccccc1-c1ccc(C[NH+]2CCCC2)cc1)c1cccc(N2CCCS2(=O)=O)c1 ZINC000040051645 526739936 /nfs/dbraw/zinc/73/99/36/526739936.db2.gz WZOMOKBHHMGWTI-UHFFFAOYSA-N 1 0 489.641 4.419 50 0 JIAARO Cc1occc1C(=O)N(C)[C@H](Cc1ccccc1F)C1CC[NH+](Cc2cnn(C)c2C)CC1 ZINC000014957792 526803021 /nfs/dbraw/zinc/80/30/21/526803021.db2.gz KRJYWILRYYBSRC-RUZDIDTESA-N 1 0 452.574 4.365 50 0 JIAARO O=C(COc1ccccc1)Nc1ccc(N2CCC([NH+]3CCC(O)(c4ccccn4)CC3)CC2)cc1 ZINC000014969739 526985206 /nfs/dbraw/zinc/98/52/06/526985206.db2.gz UECSQFGMLFPHQU-UHFFFAOYSA-N 1 0 486.616 4.052 50 0 JIAARO O=C1N(Cc2ccccc2)C(=O)C2(CC[NH+](Cc3cccc(O)c3)CC2)N1CCc1ccccc1 ZINC000014751591 527038135 /nfs/dbraw/zinc/03/81/35/527038135.db2.gz WRZVDFVPMRCTIL-UHFFFAOYSA-N 1 0 469.585 4.434 50 0 JIAARO Cn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H]([NH2+]CCc1nc(-c3ccccc3)cs1)C2 ZINC000014750903 527541010 /nfs/dbraw/zinc/54/10/10/527541010.db2.gz YPWRHSNDBKNSJU-FQEVSTJZSA-N 1 0 463.651 4.249 50 0 JIAARO O=C(NCCC[NH+]1CCC(Cc2ccccc2)CC1)[C@@H]1CCCN(c2nc3ccccc3[nH]2)C1 ZINC000033071837 527660312 /nfs/dbraw/zinc/66/03/12/527660312.db2.gz FFOOPFXUPDLXEV-XMMPIXPASA-N 1 0 459.638 4.240 50 0 JIAARO CC1(C)CC(N2CC(=O)N3[C@H](c4ccccc4)c4[nH]c5ccccc5c4C[C@H]3C2=O)CC(C)(C)[NH2+]1 ZINC000002151835 554070260 /nfs/dbraw/zinc/07/02/60/554070260.db2.gz NXXNCANXQQZIEB-JYFHCDHNSA-N 1 0 470.617 4.162 50 0 biogenic JIAARO CC[NH+](CC)CCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1ccc(Br)cc1 ZINC000002411588 554192327 /nfs/dbraw/zinc/19/23/27/554192327.db2.gz TYIZAWBIHASYRV-HXUWFJFHSA-N 1 0 455.352 4.443 50 0 JIAARO COc1ccc(Br)cc1C[N@H+](C)C[C@@H](O)COc1ccc(Br)cc1 ZINC000002629536 554252098 /nfs/dbraw/zinc/25/20/98/554252098.db2.gz ZJODBUNAXOHTHH-MRXNPFEDSA-N 1 0 459.178 4.092 50 0 JIAARO CC[N@@H+]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(OC)c(I)c2)N3)C1 ZINC000008927642 554825201 /nfs/dbraw/zinc/82/52/01/554825201.db2.gz DUQJMKZDFJUZQN-INIZCTEOSA-N 1 0 469.348 4.168 50 0 JIAARO CCCC[NH+](CCCC)C[C@@H](O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1 ZINC000009075347 554886598 /nfs/dbraw/zinc/88/65/98/554886598.db2.gz YJJDCNXQGNVVAB-JOCHJYFZSA-N 1 0 462.656 4.462 50 0 JIAARO CC1=C(C(=O)Nc2ccc(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)cc2)SCCO1 ZINC000009115260 554902138 /nfs/dbraw/zinc/90/21/38/554902138.db2.gz SNRFKRVZZBHQDU-UHFFFAOYSA-N 1 0 451.592 4.014 50 0 JIAARO Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(N4CC[NH+](C)CC4)cc3C)cc2)cc1 ZINC000009255510 555032049 /nfs/dbraw/zinc/03/20/49/555032049.db2.gz XMBVVXUHHNXJEP-UHFFFAOYSA-N 1 0 492.645 4.133 50 0 JIAARO Cc1ccc(-n2ncc(C(=O)NCC[NH+]3CCCC3)c2C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1 ZINC000009264962 555040362 /nfs/dbraw/zinc/04/03/62/555040362.db2.gz DQWKDSMWDHWNJG-UHFFFAOYSA-N 1 0 495.668 4.429 50 0 JIAARO C[NH+](C)CCN(Cc1ccco1)C(=O)c1oc2ccccc2c1NC(=O)Cc1cccs1 ZINC000009265068 555040578 /nfs/dbraw/zinc/04/05/78/555040578.db2.gz BWZIRUOZXLEXMV-UHFFFAOYSA-N 1 0 451.548 4.473 50 0 JIAARO CC[N@H+](CCNS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)on2)s1)Cc1ccccc1 ZINC000009268856 555044286 /nfs/dbraw/zinc/04/42/86/555044286.db2.gz POBDQFBHSXPQFX-UHFFFAOYSA-N 1 0 459.515 4.222 50 0 JIAARO C=C1C(NCCC[NH+]2CCC(Cc3ccccc3)CC2)=NS(=O)(=O)C1c1ccc(OC)cc1 ZINC000009286546 555060122 /nfs/dbraw/zinc/06/01/22/555060122.db2.gz RBYGCIUNNIIVCX-UHFFFAOYSA-N 1 0 467.635 4.103 50 0 JIAARO CC[C@H](C(=O)NCCC[N@H+]1C[C@H](C)C[C@H](C)C1)n1nc(C)c2sc3ccccc3c2c1=O ZINC000009289372 555063729 /nfs/dbraw/zinc/06/37/29/555063729.db2.gz DBHAJVGGSVBHCF-FUHIMQAGSA-N 1 0 454.640 4.355 50 0 JIAARO COc1cccc(-n2cc(C(=O)Nc3ccccc3N3CC[NH+](C)CC3)c3ccccc3c2=O)c1 ZINC000009407258 555168514 /nfs/dbraw/zinc/16/85/14/555168514.db2.gz ZQICRKLIWUZNID-UHFFFAOYSA-N 1 0 468.557 4.003 50 0 JIAARO CN1C(=O)c2ccccc2[C@H](C(=O)NCCC[N@@H+]2CCc3ccccc3C2)[C@@H]1c1cccs1 ZINC000009432400 555201509 /nfs/dbraw/zinc/20/15/09/555201509.db2.gz ZJAIYEBJKKQQCR-DQEYMECFSA-N 1 0 459.615 4.223 50 0 JIAARO COCCN1C(=O)c2ccccc2[C@@H](C(=O)NCCC[N@H+](C)Cc2ccccc2)[C@H]1c1cccs1 ZINC000009432631 555202058 /nfs/dbraw/zinc/20/20/58/555202058.db2.gz OKQIDAIULSTXQY-CLJLJLNGSA-N 1 0 491.657 4.314 50 0 JIAARO CC[N@H+](C[C@@H](O)COC(c1ccc(F)cc1)c1ccc(F)cc1)C[C@H](O)c1cccc(O)c1 ZINC000009510166 555299231 /nfs/dbraw/zinc/29/92/31/555299231.db2.gz FBXDKYVJRDKXJZ-RPBOFIJWSA-N 1 0 457.517 4.193 50 0 JIAARO Cc1ccc2c(c1)[C@H]1C[N@H+](C)CC[C@@H]1N2C(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(C)cc1=O ZINC000009514053 555304438 /nfs/dbraw/zinc/30/44/38/555304438.db2.gz ATVMIUGYYXTXLY-IRLDBZIGSA-N 1 0 482.506 4.316 50 0 JIAARO COc1ccc([C@@H](CNC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cccs2)[NH+]2CCCCC2)cc1 ZINC000013139684 555336747 /nfs/dbraw/zinc/33/67/47/555336747.db2.gz QGITYMVFZJHSEH-JWQCQUIFSA-N 1 0 491.657 4.441 50 0 JIAARO CCCCCCOc1ccc(N2C(=O)C[C@H]([NH2+]CCc3ccc(OC)c(OC)c3)C2=O)cc1 ZINC000009601424 555426489 /nfs/dbraw/zinc/42/64/89/555426489.db2.gz FWVLCBLCDAZHNF-QFIPXVFZSA-N 1 0 454.567 4.127 50 0 JIAARO Cc1ccc(Nc2nc(N)nc(CN3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)n2)cc1 ZINC000019891033 555530174 /nfs/dbraw/zinc/53/01/74/555530174.db2.gz PIPBIPWKBVSUGI-UHFFFAOYSA-N 1 0 465.605 4.413 50 0 JIAARO Cc1nc2ccccc2n1CCc1nc2c3ccccc3nc(NCCC[NH+]3CCCCC3)n2n1 ZINC000009831119 555532421 /nfs/dbraw/zinc/53/24/21/555532421.db2.gz COQMRILPQPHGIU-UHFFFAOYSA-N 1 0 468.609 4.466 50 0 JIAARO C[C@H]([NH2+]CC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)c1ccccc1 ZINC000013638402 555545846 /nfs/dbraw/zinc/54/58/46/555545846.db2.gz ICUAPPFGUNQSEQ-KRWDZBQOSA-N 1 0 450.004 4.194 50 0 JIAARO CC(C)C[NH+](CCCNC(=O)C1CCN(C(=O)c2cc3sccc3n2C)CC1)CC(C)C ZINC000009847805 555549677 /nfs/dbraw/zinc/54/96/77/555549677.db2.gz DMTUJHLZTRTAMK-UHFFFAOYSA-N 1 0 460.688 4.212 50 0 JIAARO Cc1[nH]c2ccccc2c1[C@H](O)C[N@@H+]1CCc2ccccc2[C@@H]1CN1C(=O)c2ccccc2C1=O ZINC000019940151 555558264 /nfs/dbraw/zinc/55/82/64/555558264.db2.gz IWSRKBMDBNICSK-IZZNHLLZSA-N 1 0 465.553 4.405 50 0 JIAARO CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)[NH+]2CCC(c3c[nH]c4ccccc43)CC2)cc1 ZINC000010140894 555636472 /nfs/dbraw/zinc/63/64/72/555636472.db2.gz ZUPJRYIPNWWPHM-GOSISDBHSA-N 1 0 468.623 4.061 50 0 JIAARO CC[NH+]1CCN(CCCN(Cc2ccco2)C(=S)Nc2cc(Cl)ccc2OC)CC1 ZINC000020107774 555641893 /nfs/dbraw/zinc/64/18/93/555641893.db2.gz ZGQMIEHDWFJXAK-UHFFFAOYSA-N 1 0 451.036 4.168 50 0 JIAARO COc1ccc(NC(=O)CCC(=O)Nc2ccc3nc(N4CC[NH+](C)CC4)cc(C)c3c2)cc1Cl ZINC000020136064 555660358 /nfs/dbraw/zinc/66/03/58/555660358.db2.gz AMTFXIKXTFAOIL-UHFFFAOYSA-N 1 0 496.011 4.314 50 0 JIAARO COc1ccc(-c2nn(-c3ccccc3)cc2C[N@H+](C)[C@H](C)c2ccc(S(N)(=O)=O)cc2)cc1 ZINC000014085115 555683865 /nfs/dbraw/zinc/68/38/65/555683865.db2.gz YOTPOOAGJBPKFK-LJQANCHMSA-N 1 0 476.602 4.388 50 0 JIAARO COc1ccc([C@H](CNC(=O)c2cn(Cc3ccccc3)nc2-c2cccnc2)[NH+](C)C)cc1 ZINC000014093328 555685804 /nfs/dbraw/zinc/68/58/04/555685804.db2.gz NBGQZRIDQTWXAM-VWLOTQADSA-N 1 0 455.562 4.035 50 0 JIAARO O=C1Nc2ccccc2C2=N[C@H](CN3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)CN21 ZINC000020219135 555713196 /nfs/dbraw/zinc/71/31/96/555713196.db2.gz ZJORPVNIQYHQMS-HSZRJFAPSA-N 1 0 451.574 4.070 50 0 JIAARO CCOC(=O)c1c2c(sc1NC(=O)COC(=O)c1cccc(F)c1)C(C)(C)[NH2+]C(C)(C)C2 ZINC000014164569 555717669 /nfs/dbraw/zinc/71/76/69/555717669.db2.gz LDACKCRBADXIPK-UHFFFAOYSA-N 1 0 462.543 4.019 50 0 JIAARO O=C(C[NH+]1CCC(C(=O)Nc2ccccc2)CC1)N1CCC[C@H](c2nc3ccccc3s2)C1 ZINC000014169814 555721493 /nfs/dbraw/zinc/72/14/93/555721493.db2.gz BPPQYUPSCBYJMC-FQEVSTJZSA-N 1 0 462.619 4.353 50 0 JIAARO Cc1cc(C[NH2+][C@H]2CCc3c(sc4ncn(Cc5cccc(C(F)(F)F)c5)c(=O)c34)C2)on1 ZINC000020254621 555743701 /nfs/dbraw/zinc/74/37/01/555743701.db2.gz ARNSNAKKVHIZKI-INIZCTEOSA-N 1 0 474.508 4.469 50 0 JIAARO CC[NH+]1CCN(c2ccc(NC(=O)C3CCN(C(=O)c4ccc(Cl)cc4)CC3)cc2C)CC1 ZINC000011323713 555772527 /nfs/dbraw/zinc/77/25/27/555772527.db2.gz IMHAHOBJIMUCJQ-UHFFFAOYSA-N 1 0 469.029 4.281 50 0 JIAARO CC1(C)CC(NC(=O)CCc2nc3cc(Cl)ccc3n(Cc3ccccc3)c2=O)CC(C)(C)[NH2+]1 ZINC000011423705 555779581 /nfs/dbraw/zinc/77/95/81/555779581.db2.gz SLQJZRPWIMCETR-UHFFFAOYSA-N 1 0 481.040 4.456 50 0 JIAARO CC[NH+](CC)CCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@@H]1c1cc(OC)ccc1OC ZINC000011614763 555791598 /nfs/dbraw/zinc/79/15/98/555791598.db2.gz SOVAYXKCVLVJPX-QHCPKHFHSA-N 1 0 450.535 4.006 50 0 JIAARO CC1CC[NH+](Cc2ccc(NC(=O)COCc3cc(-c4ccc5c(c4)OCO5)on3)cc2)CC1 ZINC000020531673 555799410 /nfs/dbraw/zinc/79/94/10/555799410.db2.gz VDKOLXQRQTWJSB-UHFFFAOYSA-N 1 0 463.534 4.458 50 0 JIAARO CN1C(=O)N(Cc2cccnc2)C(=O)C12CC[NH+](Cc1ccc(-c3cccc(Cl)c3)o1)CC2 ZINC000014533047 555821060 /nfs/dbraw/zinc/82/10/60/555821060.db2.gz BPOKQXVIDLNCED-UHFFFAOYSA-N 1 0 464.953 4.424 50 0 JIAARO CCC(CC)C[NH+]1CCC([C@@]2(Cc3ccccc3)NC(=O)N(CCc3ccccn3)C2=O)CC1 ZINC000011787857 555821851 /nfs/dbraw/zinc/82/18/51/555821851.db2.gz JOPLRQYZEGAYCL-MUUNZHRXSA-N 1 0 462.638 4.306 50 0 JIAARO CN(Cc1ccccc1)C(=O)c1nn(C)c2c1C[C@@H]([NH2+]Cc1ccc(OC(F)(F)F)cc1)CC2 ZINC000014535268 555823973 /nfs/dbraw/zinc/82/39/73/555823973.db2.gz XCKWEZQZDJMKJS-IBGZPJMESA-N 1 0 472.511 4.238 50 0 JIAARO COc1ccc(CN2C(=O)N(CC(C)C)C3(CC[NH+](Cc4ccc(OC)cc4OC)CC3)C2=O)cc1 ZINC000014535545 555824247 /nfs/dbraw/zinc/82/42/47/555824247.db2.gz MIZHHXDEIVXTQQ-UHFFFAOYSA-N 1 0 495.620 4.167 50 0 JIAARO O=C(Nc1ccc(F)cc1)[C@@H]1C[C@H](C(=O)NC[C@H]2CCCO2)C[N@H+](Cc2ccc3ccccc3c2)C1 ZINC000014535978 555825033 /nfs/dbraw/zinc/82/50/33/555825033.db2.gz KWCOAHXLHGEEIL-CLCZQPDDSA-N 1 0 489.591 4.351 50 0 JIAARO O=C(Nc1ccc2c(c1)CCC2)[C@@H]1C[C@H](C(=O)NC2CCCCC2)C[N@@H+](Cc2ccc(O)cc2)C1 ZINC000014541175 555831719 /nfs/dbraw/zinc/83/17/19/555831719.db2.gz ODMUQIVMDNVOLN-BJKOFHAPSA-N 1 0 475.633 4.407 50 0 JIAARO COc1cccc(C[NH+]2CCC(O)(c3ccc4oc(C(=O)N5C[C@@H](C)O[C@@H](C)C5)cc4c3)CC2)c1 ZINC000014999147 555843706 /nfs/dbraw/zinc/84/37/06/555843706.db2.gz JKYUROBDFRSJJX-BGYRXZFFSA-N 1 0 478.589 4.174 50 0 JIAARO COc1cc2cc(C[NH+]3CCN(c4ccccn4)CC3)c(=O)n(Cc3ccc(C)cc3)c2cc1OC ZINC000015000218 555844670 /nfs/dbraw/zinc/84/46/70/555844670.db2.gz GZTYWANILPHWGM-UHFFFAOYSA-N 1 0 484.600 4.093 50 0 JIAARO Cc1ccc(C[NH+]2CCC(c3nnc(SCCN4CCOCC4)n3Cc3ccccc3)CC2)cc1 ZINC000011882115 555850629 /nfs/dbraw/zinc/85/06/29/555850629.db2.gz KOJPUZWFUZPGPW-UHFFFAOYSA-N 1 0 491.705 4.439 50 0 JIAARO COc1cccc(C[NH+]2CCC(O)(c3ccc4oc(C(=O)NCc5cccnc5)cc4c3)CC2)c1 ZINC000015006397 555850922 /nfs/dbraw/zinc/85/09/22/555850922.db2.gz CYLHLPOWRVFBSP-UHFFFAOYSA-N 1 0 471.557 4.250 50 0 JIAARO O=C1CC[C@H](CC[NH2+]Cc2cc3c(cc2Cl)OCO3)N1CC1(c2ccccc2)CCOCC1 ZINC000015067580 555867448 /nfs/dbraw/zinc/86/74/48/555867448.db2.gz OXKKAJJEHKNKFH-OAQYLSRUSA-N 1 0 470.997 4.288 50 0 JIAARO COCc1ccc(C(=O)NCc2nc(-c3cccc(NC(=O)[C@H]4CCC[N@H+](C)C4)c3)oc2C)s1 ZINC000011997648 555879694 /nfs/dbraw/zinc/87/96/94/555879694.db2.gz CBHQNQACQKZDGL-SFHVURJKSA-N 1 0 482.606 4.068 50 0 JIAARO CCn1cc(C[NH+]2CCC3(CC2)c2ccccc2[C@@H](NC(=O)c2ccccc2OC)[C@@H]3OC)c(C)n1 ZINC000011997973 555880403 /nfs/dbraw/zinc/88/04/03/555880403.db2.gz IZQXEJIYIQVZQW-SXOMAYOGSA-N 1 0 488.632 4.254 50 0 JIAARO Cc1cc(C(=O)NC[C@H]2CCC3(CC[NH+](Cc4ccc(OCc5ccccc5)cc4)CC3)O2)n(C)n1 ZINC000012055479 555898562 /nfs/dbraw/zinc/89/85/62/555898562.db2.gz KTHZYXLDLJILNA-AREMUKBSSA-N 1 0 488.632 4.251 50 0 JIAARO COC(=O)c1ccc(C(=O)N(CCC[NH+](C)C)c2nc3ccc(Br)cc3s2)cc1 ZINC000012140953 555920467 /nfs/dbraw/zinc/92/04/67/555920467.db2.gz YCLRNEUBUJUMMU-UHFFFAOYSA-N 1 0 476.396 4.444 50 0 JIAARO COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)NC[C@H]3CCC[N@@H+](C(C)C)C3)c21 ZINC000012152482 555926395 /nfs/dbraw/zinc/92/63/95/555926395.db2.gz XFNJQCPEWBXRKR-HXUWFJFHSA-N 1 0 483.657 4.052 50 0 JIAARO C[C@@]1(C2CC[NH+](Cc3cccc(C(F)(F)F)c3)CC2)NC(=O)N(Cc2ccsc2)C1=O ZINC000012155909 555927844 /nfs/dbraw/zinc/92/78/44/555927844.db2.gz QOLBQEASAZAOBM-NRFANRHFSA-N 1 0 451.514 4.490 50 0 JIAARO Cc1ccc(C)c(C[NH+]2CCC3(CC2)c2ccccc2[C@@H](NC(=O)COc2ccccc2)[C@@H]3O)c1 ZINC000012192331 555939137 /nfs/dbraw/zinc/93/91/37/555939137.db2.gz FXNSYMDBZFJMHO-WDYNHAJCSA-N 1 0 470.613 4.448 50 0 JIAARO O=C(CCCN1C(=O)[C@H](c2ccccc2)Oc2cccnc21)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000015677927 555942187 /nfs/dbraw/zinc/94/21/87/555942187.db2.gz ZVBBFILPFBGVCC-MHZLTWQESA-N 1 0 484.600 4.109 50 0 JIAARO C[C@@H]1CCC[C@H](NC(=O)[C@@]2(C)Cn3c4ccccc4nc3C(=O)N2CCC[NH+]2CCCCCC2)[C@@H]1C ZINC000015678064 555942521 /nfs/dbraw/zinc/94/25/21/555942521.db2.gz IWZQPZZNBSRXNY-LDIMMVFUSA-N 1 0 493.696 4.458 50 0 JIAARO CCn1c2ccc(F)cc2c(N2CCCC2=O)c1C(=O)NCCC[N@H+](C)Cc1ccccc1 ZINC000015681863 555951268 /nfs/dbraw/zinc/95/12/68/555951268.db2.gz IHGZPAGUDZNWAI-UHFFFAOYSA-N 1 0 450.558 4.179 50 0 JIAARO CC[NH+]1CCN(c2ccc(C(=O)OC)cc2NC(=O)c2cc(Br)ccc2Cl)CC1 ZINC000012342356 555955248 /nfs/dbraw/zinc/95/52/48/555955248.db2.gz QGJBPPJYBPYYGD-UHFFFAOYSA-N 1 0 480.790 4.283 50 0 JIAARO O=C(Nc1ccccc1)c1cccc(S(=O)(=O)N2CC[NH+](C34CC5CC(CC(C5)C3)C4)CC2)c1 ZINC000012376735 555964748 /nfs/dbraw/zinc/96/47/48/555964748.db2.gz JTBJLUVTYIEAFB-UHFFFAOYSA-N 1 0 479.646 4.214 50 0 JIAARO Cc1ccccc1[C@@H]1CCN(CC[NH2+]C2CCN(c3ccc(NC(=O)c4cnccn4)cc3)CC2)C1 ZINC000022917670 555971572 /nfs/dbraw/zinc/97/15/72/555971572.db2.gz NBGZMUVGLGNZSS-HSZRJFAPSA-N 1 0 484.648 4.085 50 0 JIAARO CC(C)C[NH+]1CCC(O)(c2ccc3oc(C(=O)NCc4ccc5c(c4)OCO5)cc3c2)CC1 ZINC000012453625 555981223 /nfs/dbraw/zinc/98/12/23/555981223.db2.gz HBNSYEQNFHKVCH-UHFFFAOYSA-N 1 0 450.535 4.031 50 0 JIAARO CSc1nc2nc(C)c(CCC(=O)NC[C@H](c3ccccc3Cl)[NH+]3CCCC3)c(C)n2n1 ZINC000023174878 556026822 /nfs/dbraw/zinc/02/68/22/556026822.db2.gz MUOYBOQNAJYQRJ-HXUWFJFHSA-N 1 0 473.046 4.002 50 0 JIAARO CC[NH+]1CCN(c2ccc(NC(=O)CN[C@H](c3cccs3)c3ccc(F)cc3)cc2)CC1 ZINC000012556309 556042289 /nfs/dbraw/zinc/04/22/89/556042289.db2.gz PDTFFPAWOSRMIL-VWLOTQADSA-N 1 0 452.599 4.347 50 0 JIAARO COc1ccc2cc(C(=O)N3CCC([C@H](C)C(=O)NCC[C@@H](C)[NH+]4CCCCCC4)CC3)[nH]c2c1 ZINC000015868713 556046427 /nfs/dbraw/zinc/04/64/27/556046427.db2.gz SRMUWLHZLRIDLA-RTWAWAEBSA-N 1 0 482.669 4.436 50 0 JIAARO Cc1cc(C)cc(C(=O)N[C@H](CC(C)C)c2nnc3n2CC[N@@H+](Cc2cccc(C)n2)CC3)c1 ZINC000023340435 556047772 /nfs/dbraw/zinc/04/77/72/556047772.db2.gz UCEQJTKYUAECDX-XMMPIXPASA-N 1 0 460.626 4.174 50 0 JIAARO C[C@@H](c1nnc(SCC(=O)Nc2ccc(C[NH+]3CCCC3)cc2)n1-c1ccc(F)cc1)N(C)C ZINC000012564507 556060400 /nfs/dbraw/zinc/06/04/00/556060400.db2.gz REQHKOBPZQGKEZ-SFHVURJKSA-N 1 0 482.629 4.356 50 0 JIAARO C[C@H](c1nnc(SCC(=O)Nc2ccc(C[NH+]3CCCC3)cc2)n1-c1ccc(F)cc1)N(C)C ZINC000012564506 556060472 /nfs/dbraw/zinc/06/04/72/556060472.db2.gz REQHKOBPZQGKEZ-GOSISDBHSA-N 1 0 482.629 4.356 50 0 JIAARO CC[NH+](CC)CCCn1c(=O)c2ccccc2nc1SCC(=O)N(C)Cc1ccccc1F ZINC000024144387 556123422 /nfs/dbraw/zinc/12/34/22/556123422.db2.gz WHJJPXIKDLUJOP-UHFFFAOYSA-N 1 0 470.614 4.018 50 0 JIAARO O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)NC[C@@H](c1ccccc1Cl)[NH+]1CCCC1 ZINC000012895903 556125303 /nfs/dbraw/zinc/12/53/03/556125303.db2.gz IICAKBHNGSWMCJ-DEOSSOPVSA-N 1 0 490.069 4.010 50 0 JIAARO O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CC[N@H+](Cc2ccccc2)C1)c1ccc(F)cc1 ZINC000012909824 556128976 /nfs/dbraw/zinc/12/89/76/556128976.db2.gz CVJCJTHGGKVPLF-SHQCIBLASA-N 1 0 484.575 4.039 50 0 JIAARO CC[NH+](CC)Cc1ccc(CNC(=O)Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)cc1 ZINC000024926171 556163774 /nfs/dbraw/zinc/16/37/74/556163774.db2.gz YCPGQMIWHUNSHR-UHFFFAOYSA-N 1 0 478.593 4.422 50 0 JIAARO CC[C@@H](NC(=O)C[N@@H+]1CCC[C@@H](C(=O)Nc2ccccc2)C1)c1ccc(Br)cc1 ZINC000025061959 556177423 /nfs/dbraw/zinc/17/74/23/556177423.db2.gz LUEWFYDJRLPDKW-WIYYLYMNSA-N 1 0 458.400 4.367 50 0 JIAARO Cc1cc(N2CCCCC2)nc(N2CCN(S(=O)(=O)c3ccc(Oc4ccccc4)cc3)CC2)[nH+]1 ZINC000017012784 556202706 /nfs/dbraw/zinc/20/27/06/556202706.db2.gz RYZALZYRRMBUMC-UHFFFAOYSA-N 1 0 493.633 4.079 50 0 JIAARO COc1ccc([C@H](C[NH2+]Cc2cc(Br)ccc2OC(F)F)N2CCOCC2)cc1 ZINC000025262078 556206588 /nfs/dbraw/zinc/20/65/88/556206588.db2.gz WBIKEHXBYVFFRH-IBGZPJMESA-N 1 0 471.342 4.222 50 0 JIAARO COc1ccc(-c2noc(CCC(=O)NC[C@H](c3ccccc3Cl)[NH+]3CCCC3)n2)cc1 ZINC000025377634 556210889 /nfs/dbraw/zinc/21/08/89/556210889.db2.gz SITHRQWJWKYODD-OAQYLSRUSA-N 1 0 454.958 4.285 50 0 JIAARO CCOc1ccc([C@@H]([NH2+]CC(=O)NC(=O)Nc2ccc3c(c2)OCCCO3)C(C)C)cc1OCC ZINC000027381266 556277727 /nfs/dbraw/zinc/27/77/27/556277727.db2.gz XLFQESBEAJGZCT-VWLOTQADSA-N 1 0 485.581 4.280 50 0 JIAARO COc1ccc([C@H](CNC(=O)c2ccc(OCc3ccccc3)c(OC)c2)[NH+](C)C)cc1OC ZINC000013113566 556318243 /nfs/dbraw/zinc/31/82/43/556318243.db2.gz GEIZSSQTXPJRCS-QFIPXVFZSA-N 1 0 464.562 4.324 50 0 JIAARO CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NC[C@H](c2cccs2)[NH+](C)C)c1 ZINC000013115013 556321693 /nfs/dbraw/zinc/32/16/93/556321693.db2.gz FEBMGTRYBNJWIJ-HXUWFJFHSA-N 1 0 496.029 4.398 50 0 JIAARO O=C(c1ccc(Br)cc1)c1ccccc1C(=O)N1CCN(c2cc[nH+]cc2)CC1 ZINC000029710947 556355481 /nfs/dbraw/zinc/35/54/81/556355481.db2.gz AYDFTKCDQYTALB-UHFFFAOYSA-N 1 0 450.336 4.038 50 0 JIAARO CCNC(=O)[C@@H]1C[C@H]([NH2+]Cc2ccc(OC)c3ccccc23)CN1Cc1ccc(Cl)cc1 ZINC000019745692 556366033 /nfs/dbraw/zinc/36/60/33/556366033.db2.gz VRZZICZPUUDQRQ-URXFXBBRSA-N 1 0 451.998 4.371 50 0 JIAARO CCOC(=O)c1cnn(-c2ccc(C(=O)NC[C@H](c3ccsc3)[NH+](C)C)cc2)c1C(F)(F)F ZINC000030636952 556369042 /nfs/dbraw/zinc/36/90/42/556369042.db2.gz IMVHPGZFHFRFOL-GOSISDBHSA-N 1 0 480.512 4.162 50 0 JIAARO Cc1ccc([C@H](CNC(=O)c2cc(-c3ccc(Br)cc3)on2)N2CC[NH+](C)CC2)cc1 ZINC000019796752 556374607 /nfs/dbraw/zinc/37/46/07/556374607.db2.gz WVXLKVIRPFOWSU-QFIPXVFZSA-N 1 0 483.410 4.131 50 0 JIAARO COc1ccc([C@H]2[C@H](NC(=O)c3cccc(C)c3)C(=O)N/[N+]2=C\c2ccc(C(C)C)cc2)cc1 ZINC000030834232 556375472 /nfs/dbraw/zinc/37/54/72/556375472.db2.gz MLAJUFHXEJLAMC-MNSXOOQPSA-O 1 0 456.566 4.143 50 0 JIAARO Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N[C@@H]2CC3(CC[NH+](C)CC3)Oc3ccccc32)cc1 ZINC000032721459 556474901 /nfs/dbraw/zinc/47/49/01/556474901.db2.gz RXLVLKFFRBJVQQ-AREMUKBSSA-N 1 0 494.595 4.412 50 0 JIAARO C[C@H](C(=O)NCC[NH+]1CCC(Cc2ccccc2)CC1)n1c2ccccc2nc(C(F)(F)F)c1=O ZINC000032944875 556559061 /nfs/dbraw/zinc/55/90/61/556559061.db2.gz KPSNZUIIJRQQLB-GOSISDBHSA-N 1 0 486.538 4.047 50 0 JIAARO CC(=O)Nc1nc2ccc(CC(=O)NCC3CC[NH+](Cc4ccc(C)cc4)CC3)cc2s1 ZINC000032959590 556576301 /nfs/dbraw/zinc/57/63/01/556576301.db2.gz FYFPKLYCBCDFAK-UHFFFAOYSA-N 1 0 450.608 4.134 50 0 JIAARO C[C@H]([NH2+]CC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)c1cccs1 ZINC000008734744 569601784 /nfs/dbraw/zinc/60/17/84/569601784.db2.gz KBFFNCBUPDFVIP-HNNXBMFYSA-N 1 0 456.033 4.256 50 0 JIAARO C[C@@H]([NH2+][C@@H](C)c1ccccc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl ZINC000057315224 569596927 /nfs/dbraw/zinc/59/69/27/569596927.db2.gz JYLIYMKGLDOENW-DLBZAZTESA-N 1 0 450.004 4.192 50 0 JIAARO CCOC(=O)c1c(C)c(C(=O)NC)sc1NC(=O)C[NH2+][C@H](c1ccc(CC)cc1)C(C)C ZINC000057318495 569598571 /nfs/dbraw/zinc/59/85/71/569598571.db2.gz CSGZKBBSGBZXII-FQEVSTJZSA-N 1 0 459.612 4.081 50 0 JIAARO Cc1ccc2c(c1)[C@]1(C(=O)N2)[N@@H+]2CCC[C@H]2[C@@H](C(=O)c2cccs2)[C@]12C(=O)Nc1ccccc12 ZINC000061997769 569609974 /nfs/dbraw/zinc/60/99/74/569609974.db2.gz BEBJGIOVLZEART-VXEOARDBSA-N 1 0 469.566 4.071 50 0 biogenic JIAARO CCC[NH+]1CCN(c2nn3c(nc(-c4ccc(O)c(OC)c4)c3NC3CCCCC3)s2)CC1 ZINC000064450778 569617347 /nfs/dbraw/zinc/61/73/47/569617347.db2.gz SLJSGQVNBFZWHX-UHFFFAOYSA-N 1 0 470.643 4.449 50 0 JIAARO COc1ccc2cc3n(c2c1)C[C@](C)(C(=O)NC1CCCCC1)N(CC[N@@H+]1CCCC[C@@H]1C)C3=O ZINC000033332087 569624809 /nfs/dbraw/zinc/62/48/09/569624809.db2.gz NWHPHEKDSYMWAD-WTYVLRPYSA-N 1 0 480.653 4.188 50 0 JIAARO Cc1cccc2c1NC(=O)[C@@]21[C@H](C(=O)c2ccccc2)[C@@]2(c3ccccc3NC2=O)[C@H]2CCC[N@@H+]21 ZINC000033870564 569636629 /nfs/dbraw/zinc/63/66/29/569636629.db2.gz NEPASYFAGKCLAO-PJKQZJAASA-N 1 0 463.537 4.010 50 0 JIAARO Cc1ccc(C[N@@H+]2CC[C@@H](CNC(=O)c3ccc4c(c3)nc(C)c(=O)n4Cc3ccccc3)C2)cc1 ZINC000064859523 569639202 /nfs/dbraw/zinc/63/92/02/569639202.db2.gz VGQVGABCBGMLNO-VWLOTQADSA-N 1 0 480.612 4.314 50 0 JIAARO C[C@@H](C(=O)NCCC[N@H+](C)Cc1ccccc1)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000065062280 569655762 /nfs/dbraw/zinc/65/57/62/569655762.db2.gz QPLRRSWMYRDXQA-GOSISDBHSA-N 1 0 498.114 4.077 50 0 JIAARO CC[NH+]1CCN(c2c(CN(CC(C)C)C(=O)NC(C)(C)C)c(C)nn2-c2ccccc2)CC1 ZINC000034829561 569663214 /nfs/dbraw/zinc/66/32/14/569663214.db2.gz MCVCKUBCDOHXEI-UHFFFAOYSA-N 1 0 454.663 4.289 50 0 JIAARO CCCCCC(=O)N1CCN(C(=O)CC[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CC1 ZINC000034830466 569663773 /nfs/dbraw/zinc/66/37/73/569663773.db2.gz WQTQKVOSDPBTKQ-SANMLTNESA-N 1 0 471.642 4.476 50 0 JIAARO O=C(CC[N@@H+]1CCc2sccc2[C@@H]1c1cccc(F)c1)N1CCN(C(=O)c2ccccc2F)CC1 ZINC000034830480 569663794 /nfs/dbraw/zinc/66/37/94/569663794.db2.gz AQKKMOKKNIHCLH-SANMLTNESA-N 1 0 495.595 4.349 50 0 JIAARO COCCCN(Cc1c(C)nn(-c2ccccc2)c1N1CC[NH+](C)CC1)C(=O)CCC1CCCC1 ZINC000034834722 569664866 /nfs/dbraw/zinc/66/48/66/569664866.db2.gz LVIMKMAIDGBCLP-UHFFFAOYSA-N 1 0 481.685 4.268 50 0 JIAARO Cc1nn(-c2ccc(C)cc2)c2nc(N(C)CC(=O)NC3CC[NH+](Cc4ccccc4)CC3)sc12 ZINC000065293998 569670096 /nfs/dbraw/zinc/67/00/96/569670096.db2.gz JUMYRMYVERWVRW-UHFFFAOYSA-N 1 0 488.661 4.316 50 0 JIAARO COc1ccc(CCNC(=O)C2CC[NH+](C3CCN(C(=O)CCC4CCCC4)CC3)CC2)cc1OC ZINC000034915875 569671989 /nfs/dbraw/zinc/67/19/89/569671989.db2.gz UANDNOFIMHMRFO-UHFFFAOYSA-N 1 0 499.696 4.036 50 0 JIAARO Cc1oc2ncn(CC(C)C)c(=O)c2c1C(=O)NCC1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000065329772 569674845 /nfs/dbraw/zinc/67/48/45/569674845.db2.gz UBOWRZQEEUJEQV-UHFFFAOYSA-N 1 0 471.001 4.249 50 0 JIAARO Cc1ccccc1-c1noc(N2CCC(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)CC2)n1 ZINC000035375019 569684393 /nfs/dbraw/zinc/68/43/93/569684393.db2.gz CZUJTXDLZAIFHV-UHFFFAOYSA-N 1 0 459.594 4.042 50 0 JIAARO C[NH+]1CCC2(CC1)N=C(SCC(=O)Nc1ccccc1)C(c1ccc(Br)cc1)=N2 ZINC000035397180 569687730 /nfs/dbraw/zinc/68/77/30/569687730.db2.gz NCLLWNAVRDKGEV-UHFFFAOYSA-N 1 0 471.424 4.444 50 0 JIAARO C[C@@]12CCC(=O)N1c1ccccc1C(=O)N2CCCC(=O)NCc1ccc(C[NH+]2CCCCC2)cc1 ZINC000068705198 569691662 /nfs/dbraw/zinc/69/16/62/569691662.db2.gz RIBVVKMCOBCMSE-LJAQVGFWSA-N 1 0 488.632 4.068 50 0 JIAARO CCOc1ccc(-c2noc(CCC(=O)N[C@@H](C)c3cc(F)ccc3N3CC[NH+](CC)CC3)n2)cc1 ZINC000068822114 569692354 /nfs/dbraw/zinc/69/23/54/569692354.db2.gz ORMMSOHCRWTIDD-IBGZPJMESA-N 1 0 495.599 4.226 50 0 JIAARO C[C@@H]1CCC[N@H+](Cc2ccc(CNC(=O)C3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)cc2)C1 ZINC000069615356 569693524 /nfs/dbraw/zinc/69/35/24/569693524.db2.gz LXNKZTMENONOPL-QYAIIROKSA-N 1 0 495.689 4.247 50 0 JIAARO CCCCn1c2nc(CNc3ccccc3C[N@H+](C)C3CCCCC3)n(CC)c2c(=O)[nH]c1=O ZINC000069844096 569693814 /nfs/dbraw/zinc/69/38/14/569693814.db2.gz MDNXAXMAHVYDMD-UHFFFAOYSA-N 1 0 466.630 4.083 50 0 JIAARO C[C@H](C(=O)Nc1cccc(CSc2ccccn2)c1)N1CCC(CC[NH+]2CCOCC2)CC1 ZINC000070021929 569694894 /nfs/dbraw/zinc/69/48/94/569694894.db2.gz NQGGLEXBOGEYHY-OAQYLSRUSA-N 1 0 468.667 4.135 50 0 JIAARO C[C@H]1CCCC[N@@H+]1CCCNC(=O)CC1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1 ZINC000035454128 569697414 /nfs/dbraw/zinc/69/74/14/569697414.db2.gz RIQUJRXPXTUFFY-SFHVURJKSA-N 1 0 459.034 4.444 50 0 JIAARO C[C@H](NC(=O)C[NH+]1CCC(C(=O)Nc2ccc(Cl)cn2)CC1)c1ccc2c(c1)CCCC2 ZINC000078535205 569706270 /nfs/dbraw/zinc/70/62/70/569706270.db2.gz SBRPUSADWIVOBY-KRWDZBQOSA-N 1 0 455.002 4.142 50 0 JIAARO 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Cc1ccccc1Cc1c(C)nc(-c2ccccc2)nc1N1CCN(C[C@@H](O)C[NH+]2CCCCC2)CC1 ZINC000036340161 569763586 /nfs/dbraw/zinc/76/35/86/569763586.db2.gz LCZHRGGYTNUJEF-NDEPHWFRSA-N 1 0 499.703 4.320 50 0 JIAARO CC[C@H](O)C[NH+]1CCN(c2nc(-c3ccccc3)nc(COC)c2Cc2cccc(C)c2)CC1 ZINC000036340100 569763649 /nfs/dbraw/zinc/76/36/49/569763649.db2.gz FYEUWWQWJMXZLV-DEOSSOPVSA-N 1 0 460.622 4.082 50 0 JIAARO COc1ccc(C2=NN(C(=O)C[NH+]3CCC(C)CC3)[C@H](c3ccccc3OC)C2)cc1OC ZINC000036345309 569767820 /nfs/dbraw/zinc/76/78/20/569767820.db2.gz OQDNOGHQRSSQJI-QFIPXVFZSA-N 1 0 451.567 4.122 50 0 JIAARO COCCN(C[C@@H]1C[N@H+](Cc2cc(OC)cc(OC)c2)C[C@@H]1c1cccc(F)c1)C(=O)C(C)C ZINC000037524131 569793050 /nfs/dbraw/zinc/79/30/50/569793050.db2.gz FWTWQTAIOQUQJT-BKMJKUGQSA-N 1 0 472.601 4.190 50 0 JIAARO COc1ccc(Cn2c(C(=O)NCC[NH+]3CCCC3)cc3sc(Br)cc32)cc1 ZINC000037588116 569796655 /nfs/dbraw/zinc/79/66/55/569796655.db2.gz KADBAEFMKRRFFQ-UHFFFAOYSA-N 1 0 462.413 4.348 50 0 JIAARO CCOC(=O)C[C@@H](c1ccccc1)C1CC[NH+]([C@H](C)C(=O)NCc2ccccc2OC)CC1 ZINC000040139328 569817778 /nfs/dbraw/zinc/81/77/78/569817778.db2.gz QDFRYGPFYNDKHG-YKSBVNFPSA-N 1 0 452.595 4.149 50 0 JIAARO COC(=O)C1=C(C)N=C2SC=C(CC(=O)N(C)C3CC[NH+](C)CC3)N2[C@@H]1c1cccc(Cl)c1 ZINC000102742147 569819317 /nfs/dbraw/zinc/81/93/17/569819317.db2.gz VYVQAXJXMLHECE-JOCHJYFZSA-N 1 0 489.041 4.031 50 0 JIAARO C[C@@H]([NH2+][C@@H](C)c1ccc(Br)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 ZINC000040161545 569822729 /nfs/dbraw/zinc/82/27/29/569822729.db2.gz CDWMYOUYECQSKD-DLBZAZTESA-N 1 0 494.455 4.302 50 0 JIAARO C[C@@H]([NH2+][C@@H](C)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc(Br)cc1 ZINC000040161544 569822750 /nfs/dbraw/zinc/82/27/50/569822750.db2.gz CDWMYOUYECQSKD-SJORKVTESA-N 1 0 494.455 4.302 50 0 JIAARO CCOc1ccccc1C(=O)[C@@H]1[C@@H]2CCC[N@@H+]2[C@@]2(c3ccccc3NC2=O)[C@@]12c1ccccc1NC2=O ZINC000102774599 569823640 /nfs/dbraw/zinc/82/36/40/569823640.db2.gz NXEUHYNOOZVOSO-GUSUARRKSA-N 1 0 493.563 4.100 50 0 JIAARO 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Cc1ccc(OC[C@@H]2c3ccsc3CCN2C(=O)C[N@H+](C[C@@H](O)COC(C)C)CC2CC2)cc1 ZINC000169681984 569870943 /nfs/dbraw/zinc/87/09/43/569870943.db2.gz GABOQKQKKIPFTH-RCZVLFRGSA-N 1 0 486.678 4.059 50 0 JIAARO O=C1[C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(c4ccccc4N(Cc4ccccc4)C3=O)[C@H]2C(=O)N1c1cccc(Cl)c1 ZINC000245255089 570059881 /nfs/dbraw/zinc/05/98/81/570059881.db2.gz FLEJDNAIIQAFEC-RTAAPDIRSA-N 1 0 497.982 4.366 50 0 JIAARO COc1cccc(C[N@H+](C[C@@H](O)COCc2ccccc2)C[C@H]2CC(c3ccccc3F)=NO2)c1 ZINC000245280384 570061876 /nfs/dbraw/zinc/06/18/76/570061876.db2.gz OTQJFGCEUSJNMA-ILBGXUMGSA-N 1 0 478.564 4.407 50 0 JIAARO CCC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(OC)cc1)CC(C)C ZINC000245327438 570065265 /nfs/dbraw/zinc/06/52/65/570065265.db2.gz JHQVMWAYPBUIIJ-HYBUGGRVSA-N 1 0 474.667 4.381 50 0 JIAARO CC(C)n1c2ccccc2nc1C[N@@H+]1CCC[C@H](C(=O)N2CCN(c3ccccc3F)CC2)C1 ZINC000248024428 570072831 /nfs/dbraw/zinc/07/28/31/570072831.db2.gz VUBMPYPFGXDPNR-NRFANRHFSA-N 1 0 463.601 4.317 50 0 JIAARO 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465.381 4.039 50 0 JIAARO C[N@H+](CCNC(=O)[C@]1(O)c2ccccc2NC(=O)N1c1ccc(Cl)c(Cl)c1)Cc1ccccc1 ZINC000003670374 194358016 /nfs/dbraw/zinc/35/80/16/194358016.db2.gz PTCFZVINMUHCGB-RUZDIDTESA-N 1 0 499.398 4.439 50 0 JIAARO CC[NH+](CC)CCCNC(=O)[C@H]1CCC(=O)N(c2ccc(OC)cc2)[C@@H]1c1ccc(F)cc1 ZINC000004104192 194378077 /nfs/dbraw/zinc/37/80/77/194378077.db2.gz HUADSSMDNKAKND-UKILVPOCSA-N 1 0 455.574 4.167 50 0 JIAARO Cc1cc(N2CC[NH+](Cn3cc(CC(=O)N4CCCC4)c4ccccc43)CC2)nc2ccccc12 ZINC000009305108 194676815 /nfs/dbraw/zinc/67/68/15/194676815.db2.gz RJENPJGPIXRFTI-UHFFFAOYSA-N 1 0 467.617 4.443 50 0 JIAARO CC[N@H+](CCCNC(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3)Cc1ccccc1 ZINC000009405665 194744999 /nfs/dbraw/zinc/74/49/99/194744999.db2.gz BCZPZHPQAODNTE-UHFFFAOYSA-N 1 0 452.624 4.135 50 0 JIAARO CC[NH+](CC)CCCn1c2c(c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nc1=O)CCC2 ZINC000009745992 194939457 /nfs/dbraw/zinc/93/94/57/194939457.db2.gz BOTIWNQXQXPSJD-UHFFFAOYSA-N 1 0 482.572 4.214 50 0 JIAARO Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCCC[N@@H+](C)Cc2ccccc2)cc1 ZINC000009919584 195023415 /nfs/dbraw/zinc/02/34/15/195023415.db2.gz WSPMQUDQJWSJBA-UHFFFAOYSA-N 1 0 451.592 4.048 50 0 JIAARO Cn1ccnc1[C@@H](NC(=O)c1cc(Br)ccc1I)c1ccccc1 ZINC000012601965 195047420 /nfs/dbraw/zinc/04/74/20/195047420.db2.gz KVNLHRNHVRTENQ-INIZCTEOSA-N 1 0 496.146 4.307 50 0 JIAARO COc1ccccc1[C@@H](CNC(=O)[C@@H](NC(=O)c1ccc(Cl)cc1)C(C)C)[NH+]1CCCC1 ZINC000012768037 195115466 /nfs/dbraw/zinc/11/54/66/195115466.db2.gz BXEJYXVZHDFCMA-GGAORHGYSA-N 1 0 458.002 4.056 50 0 JIAARO COc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)NC[C@H](Cc1ccccc1)[NH+](C)C ZINC000012770074 195116926 /nfs/dbraw/zinc/11/69/26/195116926.db2.gz UYFCJKWBHLNGGX-QHCPKHFHSA-N 1 0 454.574 4.451 50 0 JIAARO COc1ccccc1[C@H](CNC(=O)[C@@H](NC(=O)c1ccccc1Cl)C(C)C)[NH+]1CCCC1 ZINC000012801452 195139384 /nfs/dbraw/zinc/13/93/84/195139384.db2.gz NYVCDWLSBJUBIQ-GMAHTHKFSA-N 1 0 458.002 4.056 50 0 JIAARO COc1ccc(C[N@H+](C[C@H](C)O)C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)C4=C[C@@H]32)cc1OC ZINC000012863188 195160204 /nfs/dbraw/zinc/16/02/04/195160204.db2.gz BEGSCXDXADKEKJ-ZGBCTBKKSA-N 1 0 457.611 4.201 50 0 biogenic JIAARO CC[NH+]1CCN(C[C@H](O)CN2CCn3c4ccc(C5CCCCC5)cc4c4c3[C@@H]2CCC4)CC1 ZINC000020828659 195229687 /nfs/dbraw/zinc/22/96/87/195229687.db2.gz TWVJVHCTCLPIGE-CUBQBAPOSA-N 1 0 464.698 4.380 50 0 JIAARO CCC[NH+]1CCN(CCCNC(=O)[C@H]2c3ccccc3C(=O)N(CC(C)C)[C@H]2c2cccs2)CC1 ZINC000020904353 195244401 /nfs/dbraw/zinc/24/44/01/195244401.db2.gz GSVSIQXJLGPQEP-UIOOFZCWSA-N 1 0 496.721 4.219 50 0 JIAARO C[C@H]1CCC[N@H+](Cc2cc(-c3ccc4c(c3)OCO4)ccc2OCC(=O)NCc2nccs2)C1 ZINC000020907093 195245448 /nfs/dbraw/zinc/24/54/48/195245448.db2.gz SIFPOBOIYSBXLV-SFHVURJKSA-N 1 0 479.602 4.466 50 0 JIAARO Cc1ccccc1-c1cccc(C[N@H+]2CCc3nnc(CNC(=O)c4cccc(F)c4)n3CC2)c1 ZINC000020907730 195245529 /nfs/dbraw/zinc/24/55/29/195245529.db2.gz XFMYYLJWJHYWCW-UHFFFAOYSA-N 1 0 469.564 4.381 50 0 JIAARO COc1ccc2cc3n(c2c1)C[C@@](C)(C(=O)NCCC[N@H+]1C[C@H](C)C[C@H](C)C1)N(CCC(C)C)C3=O ZINC000020918469 195247176 /nfs/dbraw/zinc/24/71/76/195247176.db2.gz WWCXLMRPOQKOEJ-KERYWQKISA-N 1 0 496.696 4.395 50 0 JIAARO CC[N@@H+]1CCc2c(sc(-n3cccc3)c2CNC(=O)Nc2cc(OC)c(OC)c(OC)c2)C1 ZINC000020927472 195249582 /nfs/dbraw/zinc/24/95/82/195249582.db2.gz QFHWORLJUGBCAV-UHFFFAOYSA-N 1 0 470.595 4.264 50 0 JIAARO O=c1c2c(ncn1CCc1ccccn1)sc1c2CC[C@@H]([NH2+]Cc2ccc(F)c(F)c2)C1 ZINC000020999402 195265488 /nfs/dbraw/zinc/26/54/88/195265488.db2.gz NGRTYDSSPPCITF-QGZVFWFLSA-N 1 0 452.530 4.021 50 0 JIAARO C[C@@H](Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000058160761 195368996 /nfs/dbraw/zinc/36/89/96/195368996.db2.gz OETUQBCZXHXQLC-OAQYLSRUSA-N 1 0 472.589 4.219 50 0 JIAARO O=C1N[C@]2(CCC[N@H+](Cc3ccccc3)C2)C(=O)N1Cc1coc(-c2ccc(Cl)cc2)n1 ZINC000058266583 195375410 /nfs/dbraw/zinc/37/54/10/195375410.db2.gz BKEGURDYMHCNIV-DEOSSOPVSA-N 1 0 450.926 4.082 50 0 JIAARO C[C@H]1C[C@H](C)C[NH+](Cc2ccccc2CNC(=O)C2CCN(C(=O)COc3ccccc3)CC2)C1 ZINC000059286650 195396705 /nfs/dbraw/zinc/39/67/05/195396705.db2.gz TZIUZRRCNXPMRL-GOTSBHOMSA-N 1 0 477.649 4.098 50 0 JIAARO CCC[N@@H+]1Cc2ccc(NC(=O)C3CCN(S(=O)(=O)/C=C\c4ccccc4)CC3)cc2C1 ZINC000096315809 130058453 /nfs/dbraw/zinc/05/84/53/130058453.db2.gz YMHKOMZJENTUNY-VBKFSLOCSA-N 1 0 453.608 4.063 50 0 JIAARO CC(C)[N@H+](CCCNC(=O)COCc1cc(-c2ccc3c(c2)OCO3)on1)Cc1ccccc1 ZINC000021868259 519643032 /nfs/dbraw/zinc/64/30/32/519643032.db2.gz XGSNMWWNTHUZKI-UHFFFAOYSA-N 1 0 465.550 4.004 50 0 JIAARO CC(C)CC[C@]1(C2CCN(C(=O)c3cccc(-c4ccco4)c3)CC2)NC(=O)N(CC[NH+](C)C)C1=O ZINC000014888941 519696032 /nfs/dbraw/zinc/69/60/32/519696032.db2.gz HLTHZASUIFPKOA-MUUNZHRXSA-N 1 0 494.636 4.087 50 0 JIAARO CCC[NH+]1CCN(c2ncnc3sc(C(=O)NCCc4ccc(Cl)cc4)c(C)c32)CC1 ZINC000033048399 519860834 /nfs/dbraw/zinc/86/08/34/519860834.db2.gz XDSKWROONBGJHN-UHFFFAOYSA-N 1 0 458.031 4.158 50 0 JIAARO CCCNC(=O)c1cc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)ccc1N1CC[NH2+]CC1 ZINC000033121064 519897720 /nfs/dbraw/zinc/89/77/20/519897720.db2.gz GYFHCHGULRJOBU-UHFFFAOYSA-N 1 0 484.666 4.085 50 0 JIAARO CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)C[C@@H]1CCCO1 ZINC000036306851 520093482 /nfs/dbraw/zinc/09/34/82/520093482.db2.gz BMUXZGFXTRAJCT-VXKWHMMOSA-N 1 0 483.584 4.397 50 0 JIAARO CCN(CC[NH+](CC)CC)C(=O)c1cnn(-c2ncc3c(n2)-c2cc(OC)ccc2CC3)c1C1CC1 ZINC000014988044 520643905 /nfs/dbraw/zinc/64/39/05/520643905.db2.gz QFAZQGAXEDEMCH-UHFFFAOYSA-N 1 0 488.636 4.118 50 0 JIAARO CCCCNC(=O)[C@@H]1C[C@H](COc2cccc(F)c2)C[N@H+](Cc2ccc(OC)c(OC)c2)C1 ZINC000014731899 520664743 /nfs/dbraw/zinc/66/47/43/520664743.db2.gz DFSRVHNPJAEQOO-LEWJYISDSA-N 1 0 458.574 4.276 50 0 JIAARO CCn1c(=O)cc(SCC(=O)Nc2ccc(C(=O)OCC[NH+](CC)CC)cc2)c2ccccc21 ZINC000008598736 520691855 /nfs/dbraw/zinc/69/18/55/520691855.db2.gz NXXBBLGMRRZQME-UHFFFAOYSA-N 1 0 481.618 4.251 50 0 JIAARO CC[NH+](CC)CCSc1ccc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cn1 ZINC000033115254 520709678 /nfs/dbraw/zinc/70/96/78/520709678.db2.gz ZKQUKKPAGBMEOH-UHFFFAOYSA-N 1 0 466.573 4.497 50 0 JIAARO CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+](C)C)cc1OCC ZINC000008915898 521248064 /nfs/dbraw/zinc/24/80/64/521248064.db2.gz NIJSTDVOCGITID-HSZRJFAPSA-N 1 0 450.535 4.087 50 0 JIAARO CCC[NH+](CCC)CCCNC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@H]1c1cccs1 ZINC000004760324 521646289 /nfs/dbraw/zinc/64/62/89/521646289.db2.gz LBZNISJHOUHTHI-ZEQRLZLVSA-N 1 0 487.666 4.304 50 0 JIAARO CC[N@@H+]1CC[C@H](CN(C)C(=O)c2cc(NC(=O)C(C)C)cc3nc(C)n(Cc4ccccc4)c32)C1 ZINC000014983383 521716226 /nfs/dbraw/zinc/71/62/26/521716226.db2.gz UELAMMYFKYMWIA-JOCHJYFZSA-N 1 0 475.637 4.401 50 0 JIAARO COC(=O)c1c(OCCCc2cccnc2)cc(=O)n2c1CC[N@H+](Cc1ccc(C(C)C)cc1)CC2 ZINC000020452953 521774235 /nfs/dbraw/zinc/77/42/35/521774235.db2.gz WTBKVMQLWPJHHO-UHFFFAOYSA-N 1 0 489.616 4.223 50 0 JIAARO COc1cc(NC(=O)C2(N(C=O)C[C@@H]3CCC[N@@H+]4CCCC[C@@H]34)CCCCC2)cc(OC)c1 ZINC000033435677 522646609 /nfs/dbraw/zinc/64/66/09/522646609.db2.gz JLPYNQCQUQSIHQ-RDPSFJRHSA-N 1 0 457.615 4.068 50 0 JIAARO COc1cc(NC(=O)C2(N(C=O)C[C@@H]3CCC[N@@H+]4CCCC[C@H]34)CCCCC2)cc(OC)c1 ZINC000043883938 522646650 /nfs/dbraw/zinc/64/66/50/522646650.db2.gz JLPYNQCQUQSIHQ-GBXCKJPGSA-N 1 0 457.615 4.068 50 0 JIAARO COc1cc(NC(=O)C2(N(C[C@H]3CCC[N@@H+]4CCCC[C@H]34)C(C)=O)CCCCC2)cc(OC)c1 ZINC000043883946 522646983 /nfs/dbraw/zinc/64/69/83/522646983.db2.gz WREUVRAFUVFBKL-PXDATVDWSA-N 1 0 471.642 4.458 50 0 JIAARO CCc1nnc(-c2ccc3ccn(CC(=O)Nc4ccc(CN5CC[NH+](CC)CC5)cc4)c3c2)o1 ZINC000035462329 522718860 /nfs/dbraw/zinc/71/88/60/522718860.db2.gz YLAWODDRNOBPOE-UHFFFAOYSA-N 1 0 472.593 4.030 50 0 JIAARO C[N@H+](CCn1cc(C(=O)N2CCSCC2)nn1)Cc1cccc(Oc2ccc(Cl)cc2)c1 ZINC000014964546 522997485 /nfs/dbraw/zinc/99/74/85/522997485.db2.gz BAQTYLHQGWMLDO-UHFFFAOYSA-N 1 0 472.014 4.045 50 0 JIAARO COc1ccc(-c2n[nH]cc2C[N@H+]2CCC(=O)N(Cc3ccccc3C(F)(F)F)CC2)cc1 ZINC000012338220 523181530 /nfs/dbraw/zinc/18/15/30/523181530.db2.gz AQIIEIQMIANZFF-UHFFFAOYSA-N 1 0 458.484 4.339 50 0 JIAARO COCC[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1)C[C@H](O)C(C)C ZINC000036305995 523736015 /nfs/dbraw/zinc/73/60/15/523736015.db2.gz GIWLBYMNTNSPIM-DEOSSOPVSA-N 1 0 453.583 4.353 50 0 JIAARO COCCN1C(=O)N(Cc2ccccc2)C2(CC[NH+](CC[C@@H](C)c3ccc(C)o3)CC2)C1=O ZINC000014751595 523802270 /nfs/dbraw/zinc/80/22/70/523802270.db2.gz RBCZZPOBILFBFR-HXUWFJFHSA-N 1 0 453.583 4.027 50 0 JIAARO COCCN1C(=O)N(Cc2cccnc2)C(=O)C12CC[NH+](CCC1=C(C)CCCC1(C)C)CC2 ZINC000014753963 523803714 /nfs/dbraw/zinc/80/37/14/523803714.db2.gz PFMDRPSZULMCNG-UHFFFAOYSA-N 1 0 468.642 4.244 50 0 JIAARO COc1ccc(C2=NC3(CC[NH+](C)CC3)N=C2SCC(=O)Nc2ccc(Cl)cc2)cc1 ZINC000035372802 523873922 /nfs/dbraw/zinc/87/39/22/523873922.db2.gz CCGNDDRVMHHPKN-UHFFFAOYSA-N 1 0 456.999 4.344 50 0 JIAARO CN(C(=O)c1ccn(C)n1)[C@@H](Cc1ccccc1)C1CC[NH+](Cc2cccn2-c2nccs2)CC1 ZINC000014996133 523953013 /nfs/dbraw/zinc/95/30/13/523953013.db2.gz LUQCRXKLJXSOBS-VWLOTQADSA-N 1 0 488.661 4.263 50 0 JIAARO CCc1ccc(Oc2nccnc2N2CCC(C(=O)NCC[N@@H+]3CCCC[C@H]3C)CC2)cc1 ZINC000033288337 524008997 /nfs/dbraw/zinc/00/89/97/524008997.db2.gz DEPYHNNGCWFGOL-HXUWFJFHSA-N 1 0 451.615 4.038 50 0 JIAARO COc1ccc(C[N@@H+](Cc2ccc3c(c2)OCO3)C[C@@H](O)COCc2ccccc2)cc1OC ZINC000036095868 524014811 /nfs/dbraw/zinc/01/48/11/524014811.db2.gz MLISGACYGYSOIP-HSZRJFAPSA-N 1 0 465.546 4.012 50 0 JIAARO COc1ccc(C[NH+]2CCC(O)(c3ccc4oc(C(=O)N5C[C@@H](C)O[C@@H](C)C5)cc4c3)CC2)cc1C ZINC000012217880 524024228 /nfs/dbraw/zinc/02/42/28/524024228.db2.gz FJJXTNDYZFFOCR-OYRHEFFESA-N 1 0 492.616 4.483 50 0 JIAARO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)C1CCN(c2ccc3nnc(-c4ccc(Cl)cc4)n3n2)CC1 ZINC000033260165 524101183 /nfs/dbraw/zinc/10/11/83/524101183.db2.gz ZTDQDLWYTXWSCL-LJQANCHMSA-N 1 0 496.059 4.042 50 0 JIAARO COc1ccccc1Cn1cnc2sc3c(c2c1=O)CC[C@@H]([NH2+]CCc1ccc(F)cc1)C3 ZINC000014995393 524522943 /nfs/dbraw/zinc/52/29/43/524522943.db2.gz YQTDMZRJWRWJSV-HXUWFJFHSA-N 1 0 463.578 4.344 50 0 JIAARO Cc1cccc(OCc2nnc(C(=O)Nc3ccc(C(=O)NCC[N@H+]4CCCC[C@H]4C)cc3)s2)c1 ZINC000033031859 524767448 /nfs/dbraw/zinc/76/74/48/524767448.db2.gz MLXOZLGTULKKHA-LJQANCHMSA-N 1 0 493.633 4.282 50 0 JIAARO COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[N@H+](C)CC3)N(Cc3ccc(Cl)cc3)C2)cc1 ZINC000012470055 525108690 /nfs/dbraw/zinc/10/86/90/525108690.db2.gz QLBXPKGQAMBUKG-RPWUZVMVSA-N 1 0 474.070 4.248 50 0 JIAARO COc1ccc([C@@H](CNC(=O)CSc2nnc(N3CCCCC3)n2C2CC2)[NH+]2CCCCC2)cc1 ZINC000022539210 525182272 /nfs/dbraw/zinc/18/22/72/525182272.db2.gz FXXWQQQMNPOILC-HSZRJFAPSA-N 1 0 498.697 4.047 50 0 JIAARO C[C@]1(C2CCN(C(=O)C3([NH+]4CCCCC4)CCCCC3)CC2)NC(=O)N(Cc2ccc(F)cc2)C1=O ZINC000014883262 525239825 /nfs/dbraw/zinc/23/98/25/525239825.db2.gz XFAFQRYTTBEDQA-HHHXNRCGSA-N 1 0 498.643 4.064 50 0 JIAARO C[C@@]1(C(=O)NC2CCCCC2)Cn2c3ccsc3cc2C(=O)N1CCC[NH+]1CCCCC1 ZINC000021808471 525791617 /nfs/dbraw/zinc/79/16/17/525791617.db2.gz QBGHOWKPSYWDKR-VWLOTQADSA-N 1 0 456.656 4.242 50 0 JIAARO Cc1ccc(-c2nc3cc(C(=O)N4CCC(CC(=O)NCC[NH+]5CCCC5)CC4)ccc3o2)cc1 ZINC000065006289 525822472 /nfs/dbraw/zinc/82/24/72/525822472.db2.gz YKSIYBAVIOFDTP-UHFFFAOYSA-N 1 0 474.605 4.258 50 0 JIAARO COc1cccc(C[N@H+](C[C@H](O)COCC(C)C)C[C@@H]2CC(c3ccc(Cl)cc3)=NO2)c1 ZINC000036146339 525924482 /nfs/dbraw/zinc/92/44/82/525924482.db2.gz YQSBJWPSPTVLDH-UPVQGACJSA-N 1 0 461.002 4.377 50 0 JIAARO Cc1ccc(C(=O)NCCc2nnc3n2CC[N@@H+](Cc2ccc(CC(C)C)cc2)CC3)c(C)c1 ZINC000014879738 526172791 /nfs/dbraw/zinc/17/27/91/526172791.db2.gz KNVULNDFZNTNBW-UHFFFAOYSA-N 1 0 459.638 4.124 50 0 JIAARO O=C(NCC[NH+]1CCC(c2ccccc2)CC1)c1cnn(-c2nccc(-c3ccco3)n2)c1C1CC1 ZINC000012456775 526300891 /nfs/dbraw/zinc/30/08/91/526300891.db2.gz CYYMUCSXPAYXCY-UHFFFAOYSA-N 1 0 482.588 4.409 50 0 JIAARO O=C(CCCn1c(=O)c2cccn2c2ccc(Br)cc21)NCCC[NH+]1CCCCCC1 ZINC000033032064 526468896 /nfs/dbraw/zinc/46/88/96/526468896.db2.gz NIKYXNJMMRIWTN-UHFFFAOYSA-N 1 0 487.442 4.179 50 0 JIAARO Cc1oc(-c2ccccc2Cl)nc1C[S@@](=O)CC(=O)NCCC[NH+]1C[C@@H](C)C[C@H](C)C1 ZINC000036091440 526742560 /nfs/dbraw/zinc/74/25/60/526742560.db2.gz IOZHOTFCFNTCRJ-AAFFQKGLSA-N 1 0 466.047 4.036 50 0 JIAARO O=C(Nc1ccc(F)cc1)[C@@H]1C[C@H](C(=O)NCc2cccc(F)c2)C[N@H+](CCc2ccccc2)C1 ZINC000014747369 527203376 /nfs/dbraw/zinc/20/33/76/527203376.db2.gz ASIWWRULQXQMLV-XZOQPEGZSA-N 1 0 477.555 4.401 50 0 JIAARO O=C(NCCC[N@@H+](Cc1cccs1)C[C@H]1CCCO1)C1CCN(c2nc3cccnc3s2)CC1 ZINC000021782048 527658058 /nfs/dbraw/zinc/65/80/58/527658058.db2.gz LDUORKBBOMAYLT-HXUWFJFHSA-N 1 0 499.706 4.157 50 0 JIAARO O=C(NCCCN1CCC([NH+]2CCCCC2)CC1)c1cc(-c2ccccn2)nc2ccccc21 ZINC000033267230 527660493 /nfs/dbraw/zinc/66/04/93/527660493.db2.gz SNBMTACBNSGQJA-UHFFFAOYSA-N 1 0 457.622 4.367 50 0 JIAARO COc1ccc(Br)cc1CN1CCC([NH+]2CCN(c3ccccc3OC)CC2)CC1 ZINC000001167502 553921102 /nfs/dbraw/zinc/92/11/02/553921102.db2.gz GJQGMSXSQBBHFD-UHFFFAOYSA-N 1 0 474.443 4.253 50 0 JIAARO CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)NC[C@@H](c2ccc(OC)cc2)[NH+](C)C)ccc1C ZINC000002665037 554278018 /nfs/dbraw/zinc/27/80/18/554278018.db2.gz IVQSGGUYZDOQHM-VWLOTQADSA-N 1 0 495.645 4.252 50 0 JIAARO COc1cc2c(cc1OC)[C@@H](C(=O)NCCC[NH+]1CCCCCC1)[C@@H](c1ccccc1F)N(C)C2=O ZINC000004799382 554481307 /nfs/dbraw/zinc/48/13/07/554481307.db2.gz HBOOLYFGTNAMCW-CLJLJLNGSA-N 1 0 497.611 4.136 50 0 JIAARO CCN(CC)S(=O)(=O)c1ccc(C[NH2+]Cc2ccc(OCc3csc(C)n3)c(OC)c2)cc1 ZINC000008775656 554673941 /nfs/dbraw/zinc/67/39/41/554673941.db2.gz JYGLIYHGDIAQOT-UHFFFAOYSA-N 1 0 489.663 4.359 50 0 JIAARO CCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000008834895 554733276 /nfs/dbraw/zinc/73/32/76/554733276.db2.gz STZVWMYRCRDPCL-QFIPXVFZSA-N 1 0 470.953 4.351 50 0 JIAARO COc1ccc(-c2coc3cc(OCC[N@@H+]4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)ccc3c2=O)cc1 ZINC000008877851 554773339 /nfs/dbraw/zinc/77/33/39/554773339.db2.gz SGDMNMGKDVFKQX-CTNGQTDRSA-N 1 0 484.552 4.128 50 0 biogenic JIAARO C[C@@H]1CCC[C@H](C)[N@H+]1CCCNC(=O)Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O ZINC000008933100 554826890 /nfs/dbraw/zinc/82/68/90/554826890.db2.gz KBWZOCQSFKHPLO-SZPZYZBQSA-N 1 0 485.632 4.169 50 0 JIAARO Cc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1CCCC(=O)NCCC[N@H+]1C[C@H](C)C[C@H](C)C1 ZINC000008965368 554839726 /nfs/dbraw/zinc/83/97/26/554839726.db2.gz SGHAUXCCPXTDNH-OYRHEFFESA-N 1 0 477.653 4.068 50 0 JIAARO CCOC(=O)c1[nH]c2ccccc2c1NC(=O)CC[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000009076197 554887722 /nfs/dbraw/zinc/88/77/22/554887722.db2.gz IKRSDIWMKLZCJH-UHFFFAOYSA-N 1 0 454.958 4.149 50 0 JIAARO CCCC[N@H+](CC)CCNC(=O)c1ccc(C[S@](=O)c2ccc(Br)cc2)o1 ZINC000009115591 554902584 /nfs/dbraw/zinc/90/25/84/554902584.db2.gz GLRNLDDVUKNQJG-HHHXNRCGSA-N 1 0 455.418 4.202 50 0 JIAARO C[C@H](O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccccc3C[NH+]3CCCC3)cc2)cc1 ZINC000009220104 554988965 /nfs/dbraw/zinc/98/89/65/554988965.db2.gz GHOJQOHTNAFVOD-FQEVSTJZSA-N 1 0 493.629 4.067 50 0 JIAARO O=C(Nc1ccc(C[NH+]2CCCC2)cc1)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 ZINC000009220132 554989329 /nfs/dbraw/zinc/98/93/29/554989329.db2.gz GBKUTNZCGMPHDN-UHFFFAOYSA-N 1 0 479.558 4.064 50 0 JIAARO COc1ccc([C@H](CNC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)[NH+]2CCCCC2)cc1 ZINC000009338356 555106206 /nfs/dbraw/zinc/10/62/06/555106206.db2.gz ASQBKOAOUSHUDB-SANMLTNESA-N 1 0 493.629 4.453 50 0 JIAARO CCOC(=O)c1[nH]c2ccccc2c1NC(=O)CC[NH+]1CCN(c2cc(Cl)ccc2C)CC1 ZINC000009428563 555194104 /nfs/dbraw/zinc/19/41/04/555194104.db2.gz RWGQIBNPTBHERP-UHFFFAOYSA-N 1 0 468.985 4.457 50 0 JIAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(CCOC)[C@@H]1c1cccs1 ZINC000009432636 555202014 /nfs/dbraw/zinc/20/20/14/555202014.db2.gz MVJYPSCYAKAIAT-NIJXNBFTSA-N 1 0 483.678 4.446 50 0 JIAARO CCOc1cc2c(cc1OCC)[C@@H]1[C@H](C(=O)NCCC[NH+](CC)CC)c3ccccc3C(=O)N1CC2 ZINC000009560475 555357140 /nfs/dbraw/zinc/35/71/40/555357140.db2.gz DBVVPXXCCULVDF-KAYWLYCHSA-N 1 0 493.648 4.169 50 0 JIAARO COCCN(C(=O)c1cc2ccccc2o1)C1(C(=O)Nc2ccccc2)CC[NH+](C(C)C)CC1 ZINC000009662280 555367874 /nfs/dbraw/zinc/36/78/74/555367874.db2.gz ADHBJSMPSKRNNJ-UHFFFAOYSA-N 1 0 463.578 4.403 50 0 JIAARO COc1ccc2c(C)c(CC(=O)NCCC3CC[NH+](Cc4ccccc4)CC3)c(=O)oc2c1OC ZINC000009576119 555372778 /nfs/dbraw/zinc/37/27/78/555372778.db2.gz RBQNOXOZOKZEBY-UHFFFAOYSA-N 1 0 478.589 4.080 50 0 JIAARO CC[NH+]1CCN(c2ccc(NC(=O)c3cccc4c3C(=O)N(c3ccc(OC)cc3)C4)cc2)CC1 ZINC000009681675 555409396 /nfs/dbraw/zinc/40/93/96/555409396.db2.gz BSGWTLPFZOPGIB-UHFFFAOYSA-N 1 0 470.573 4.250 50 0 JIAARO C[N@H+](CC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl)[C@H]1CCCc2ccccc21 ZINC000009730120 555464971 /nfs/dbraw/zinc/46/49/71/555464971.db2.gz UIMRXVKXPRYORC-QFIPXVFZSA-N 1 0 462.015 4.072 50 0 JIAARO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1 ZINC000009731534 555468756 /nfs/dbraw/zinc/46/87/56/555468756.db2.gz NCZLAPPXYQEZAA-SFHVURJKSA-N 1 0 497.455 4.400 50 0 JIAARO Cc1cc2c(c(C)c1)NC(=O)[C@]21[N@@H+]2CCC[C@H]2[C@@H](C(=O)c2ccc(F)cc2)[C@]12C(=O)Nc1ccccc12 ZINC000013555555 555493689 /nfs/dbraw/zinc/49/36/89/555493689.db2.gz CBZQWYRTRFBCSD-BAAZAXTHSA-N 1 0 495.554 4.457 50 0 JIAARO COc1ccccc1C(=O)NCc1nnc2n1CC[N@@H+](Cc1ccc(N(C)c3ccccc3)cc1)CC2 ZINC000019839898 555508233 /nfs/dbraw/zinc/50/82/33/555508233.db2.gz FOKYFTDRVNSKGY-UHFFFAOYSA-N 1 0 496.615 4.043 50 0 JIAARO COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NCc2ccccc2C[NH+]2CCCC2)cc1 ZINC000009819849 555523318 /nfs/dbraw/zinc/52/33/18/555523318.db2.gz COXCXZPIFHRRIU-UHFFFAOYSA-N 1 0 493.629 4.046 50 0 JIAARO Cc1cccc(N2CC[NH+](CCNc3nc4ccccc4c4nc(-c5ccncc5)nn43)CC2)c1C ZINC000009831090 555532554 /nfs/dbraw/zinc/53/25/54/555532554.db2.gz BZNMFSBYJVCHKD-UHFFFAOYSA-N 1 0 478.604 4.190 50 0 JIAARO Cn1c(C(=O)N2CCC(C(=O)NCC[NH+]3CCC(Cc4ccccc4)CC3)CC2)cc2sccc21 ZINC000009847821 555549683 /nfs/dbraw/zinc/54/96/83/555549683.db2.gz HSZNQODKIPPVNV-UHFFFAOYSA-N 1 0 492.689 4.163 50 0 JIAARO COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2OC32CC[NH+](C)CC2)cc1OC ZINC000013778246 555617396 /nfs/dbraw/zinc/61/73/96/555617396.db2.gz UUFKTSTWJCGRDH-IBGZPJMESA-N 1 0 472.383 4.432 50 0 JIAARO Cc1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)N(CC[NH+]3CCC(C)CC3)C2=S)cc1 ZINC000020114947 555652668 /nfs/dbraw/zinc/65/26/68/555652668.db2.gz AWHHYYXITBADTN-HSZRJFAPSA-N 1 0 482.625 4.197 50 0 JIAARO COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(C)cc3)C(=S)N2CCC[NH+]2CCCCC2)cc1 ZINC000020115215 555653090 /nfs/dbraw/zinc/65/30/90/555653090.db2.gz LOENUTKWYJBUIZ-DEOSSOPVSA-N 1 0 494.661 4.211 50 0 JIAARO Fc1nc(N2CCOCC2)c(F)c(Oc2ccccc2OCCCC[NH+]2CCOCC2)c1Cl ZINC000020170934 555680485 /nfs/dbraw/zinc/68/04/85/555680485.db2.gz MFIMKEUAXHJYGT-UHFFFAOYSA-N 1 0 483.943 4.133 50 0 JIAARO Cc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2CC(c3ccccc3)=NN2C(=O)C[NH2+]CCO)cc1 ZINC000010435179 555709885 /nfs/dbraw/zinc/70/98/85/555709885.db2.gz ZXIURWMHTJULOB-MHZLTWQESA-N 1 0 479.584 4.107 50 0 JIAARO O=C(c1ccc(Cl)cc1)c1ccc(OC[C@H](O)CN2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000020294274 555762928 /nfs/dbraw/zinc/76/29/28/555762928.db2.gz DJFYBISBHODJNA-RUZDIDTESA-N 1 0 464.993 4.129 50 0 JIAARO CCN1CCN(C(=O)c2ccc(N3CCC([N@H+](C)Cc4nc5cc(C)c(C)cc5[nH]4)CC3)cc2)CC1 ZINC000011784805 555816480 /nfs/dbraw/zinc/81/64/80/555816480.db2.gz WGDKDOGHOBYFIG-UHFFFAOYSA-N 1 0 488.680 4.058 50 0 JIAARO CCN1C(=O)N(CCc2ccccc2)C2(CC[NH+](Cc3ccc(OC(F)(F)F)cc3)CC2)C1=O ZINC000014531033 555817932 /nfs/dbraw/zinc/81/79/32/555817932.db2.gz PCBCISMNNRWCEF-UHFFFAOYSA-N 1 0 475.511 4.447 50 0 JIAARO CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H]([NH2+]CC1(c3ccccc3)CCOCC1)C2 ZINC000014534402 555822966 /nfs/dbraw/zinc/82/29/66/555822966.db2.gz WYNRBSMOCDXPFQ-QHCPKHFHSA-N 1 0 464.654 4.115 50 0 JIAARO CN(Cc1ccccc1)C(=O)c1nn(C)c2c1C[C@H]([NH2+]Cc1ccc(OC(F)(F)F)cc1)CC2 ZINC000014535267 555823987 /nfs/dbraw/zinc/82/39/87/555823987.db2.gz XCKWEZQZDJMKJS-LJQANCHMSA-N 1 0 472.511 4.238 50 0 JIAARO COc1ccc(C[N@H+]2C[C@H](C(=O)NC3CCCC3)C[C@H](COc3cccc(F)c3)C2)cc1OC ZINC000014535608 555824689 /nfs/dbraw/zinc/82/46/89/555824689.db2.gz FNXCPTOMJIVRFZ-LEWJYISDSA-N 1 0 470.585 4.419 50 0 JIAARO CSC[C@H](C)[NH+]1CCC2(CC1)C(=O)N(Cc1ccccc1)C(=O)N2CCc1ccccc1 ZINC000014538420 555827951 /nfs/dbraw/zinc/82/79/51/555827951.db2.gz PBNQBNVSSFYHNC-NRFANRHFSA-N 1 0 451.636 4.280 50 0 JIAARO CN(C)C(=O)c1nn(CC2CCCCC2)c2c1C[C@@H]([NH2+]Cc1cc(-c3ccccc3)on1)CC2 ZINC000014538582 555828315 /nfs/dbraw/zinc/82/83/15/555828315.db2.gz WRRLPQOPKKTVGK-NRFANRHFSA-N 1 0 461.610 4.467 50 0 JIAARO CCn1c(-c2cccc(OC)c2)nc2cc(NC(C)=O)cc(C(=O)N(C)CC[NH+](CC)CC)c21 ZINC000011839759 555832925 /nfs/dbraw/zinc/83/29/25/555832925.db2.gz LGPYYQRQNPSAGH-UHFFFAOYSA-N 1 0 465.598 4.104 50 0 JIAARO O=C(Cc1cn(C[NH+]2CCN(c3nsc4ccccc43)CC2)c2ccccc12)N1CCCC1 ZINC000020591860 555838424 /nfs/dbraw/zinc/83/84/24/555838424.db2.gz UZLVWSMIWJYPTH-UHFFFAOYSA-N 1 0 459.619 4.196 50 0 JIAARO CC(C)Cc1ccc(C[N@H+]2CCc3nnc([C@@H](C)NC(=O)CCc4ccccc4)n3CC2)cc1 ZINC000014989980 555842312 /nfs/dbraw/zinc/84/23/12/555842312.db2.gz GBAPVEDTDCEJBL-JOCHJYFZSA-N 1 0 459.638 4.345 50 0 JIAARO COCc1ccc(C[NH+]2CCC([C@@]3(Cc4ccccc4Cl)NC(=O)N(CC4CC4)C3=O)CC2)o1 ZINC000015001771 555846833 /nfs/dbraw/zinc/84/68/33/555846833.db2.gz OGCRZRTVLLLSMP-AREMUKBSSA-N 1 0 486.012 4.235 50 0 JIAARO Cc1c(C(=O)N2CCC([N@@H+]3CCC[C@H](O)C3)CC2)sc2ncnc(NCCC3=CCCCC3)c12 ZINC000015002760 555847995 /nfs/dbraw/zinc/84/79/95/555847995.db2.gz KJFWAENYQZHRMD-NRFANRHFSA-N 1 0 483.682 4.363 50 0 JIAARO COc1ccc(CN2C(=O)c3cccc(N4CC[NH+](Cc5ccccc5C)CC4)c3C2=O)cc1 ZINC000015006029 555850548 /nfs/dbraw/zinc/85/05/48/555850548.db2.gz DXZUGDBCECHHGJ-UHFFFAOYSA-N 1 0 455.558 4.122 50 0 JIAARO C[N@H+](CCc1ccccn1)Cc1ccc2c(c1)CN(C(=O)COc1ccccc1Cl)CCO2 ZINC000011909900 555857024 /nfs/dbraw/zinc/85/70/24/555857024.db2.gz FCPGGQTYIJIXEB-UHFFFAOYSA-N 1 0 465.981 4.210 50 0 JIAARO O=C(c1ccc(N2CCC([NH2+]Cc3cnc4ccccn34)CC2)cc1)N1CCc2ccccc2C1 ZINC000011911923 555860006 /nfs/dbraw/zinc/86/00/06/555860006.db2.gz MKNQZZXLNYDKTP-UHFFFAOYSA-N 1 0 465.601 4.291 50 0 JIAARO O=C(NCc1ccccc1F)c1ccc(N2CCC([NH2+]CCCOc3cccnc3)CC2)cc1 ZINC000011912485 555861378 /nfs/dbraw/zinc/86/13/78/555861378.db2.gz QMEJRWJUQNNJCC-UHFFFAOYSA-N 1 0 462.569 4.178 50 0 JIAARO O=c1c2c(ncn1Cc1ccccn1)sc1c2CC[C@H]([NH2+]CCc2ccc(Cl)cc2)C1 ZINC000015069491 555869516 /nfs/dbraw/zinc/86/95/16/555869516.db2.gz NYUAJVUHQMJLEA-SFHVURJKSA-N 1 0 450.995 4.244 50 0 JIAARO COc1cc(C[C@@H]2CC(C[NH2+]CCc3c[nH]c4ccc(Cl)cc34)=NO2)c(OC)c2c1OCO2 ZINC000015082625 555873687 /nfs/dbraw/zinc/87/36/87/555873687.db2.gz NSEMIDVGXGVHBZ-GOSISDBHSA-N 1 0 471.941 4.087 50 0 JIAARO Cc1cnc(-n2ncc(C(=O)N3CC[C@H]([NH+](C)C)C3)c2-c2cccs2)nc1-c1ccc(F)cc1 ZINC000011975325 555875486 /nfs/dbraw/zinc/87/54/86/555875486.db2.gz GSUVUOOWIVUPRR-IBGZPJMESA-N 1 0 476.581 4.281 50 0 JIAARO COc1ccccc1CNC(=O)c1c(OC)cc(=O)n2c1CC[N@H+](C[C@H](C)CCC=C(C)C)CC2 ZINC000012034447 555887973 /nfs/dbraw/zinc/88/79/73/555887973.db2.gz WSLOCQSMNAYHER-OAQYLSRUSA-N 1 0 481.637 4.036 50 0 JIAARO C[C@@H]1[NH2+][C@@]2(c3ccccc3N(Cc3ccccc3)C2=O)[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@H]21 ZINC000015306585 555895310 /nfs/dbraw/zinc/89/53/10/555895310.db2.gz FVFJFGYYZOBLJG-IOJIPJGJSA-N 1 0 487.559 4.379 50 0 JIAARO CCCCOc1ccc(C(=O)N(CC[NH+](C)C)c2nc3cc4c(cc3s2)OCCO4)cc1 ZINC000012140820 555919749 /nfs/dbraw/zinc/91/97/49/555919749.db2.gz CQEPLPCGFRNUDX-UHFFFAOYSA-N 1 0 455.580 4.455 50 0 JIAARO CC(C)(CNC(=O)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1)[NH+]1CCCCC1 ZINC000015624472 555920311 /nfs/dbraw/zinc/92/03/11/555920311.db2.gz SZYYDIDQOCUCGW-UHFFFAOYSA-N 1 0 450.004 4.135 50 0 JIAARO CO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CC[NH+](Cc1cc(C)c(O)c(C)c1)CC2 ZINC000012154864 555927661 /nfs/dbraw/zinc/92/76/61/555927661.db2.gz PCSFDWLYGQIPMS-NOZRDPDXSA-N 1 0 454.636 4.092 50 0 JIAARO Cc1cc(C(=O)N(C)[C@H](Cc2ccccc2)C2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)n(C)n1 ZINC000012162368 555931247 /nfs/dbraw/zinc/93/12/47/555931247.db2.gz FNASGQCECQAKEM-XMMPIXPASA-N 1 0 474.605 4.053 50 0 JIAARO CSc1ccc(C[C@]2(CCC(=O)NC3CC[NH+](Cc4ccccc4)CC3)CCC(=O)N2)cc1 ZINC000012165444 555932819 /nfs/dbraw/zinc/93/28/19/555932819.db2.gz DPUPXCPOZQEMMY-MHZLTWQESA-N 1 0 465.663 4.161 50 0 JIAARO O=C(COc1ccccc1)Nc1ccc(N2CCC([NH2+]CCCOc3cccnc3)CC2)cc1 ZINC000012243097 555946391 /nfs/dbraw/zinc/94/63/91/555946391.db2.gz DEGLWJRKQHJBGS-UHFFFAOYSA-N 1 0 460.578 4.127 50 0 JIAARO O=C(c1cnn(-c2ccc(F)cc2F)c1C1CC[NH2+]CC1)N1CCN(c2cccc(Cl)c2)CC1 ZINC000015726942 555965823 /nfs/dbraw/zinc/96/58/23/555965823.db2.gz OFLUEEXMXLQANC-UHFFFAOYSA-N 1 0 485.966 4.233 50 0 JIAARO Cc1cccc(N2CCN(C(=O)c3cnn(-c4cccc(F)c4)c3C3CC[NH2+]CC3)CC2)c1C ZINC000015726992 555966269 /nfs/dbraw/zinc/96/62/69/555966269.db2.gz WKDHOJZYADCGID-UHFFFAOYSA-N 1 0 461.585 4.058 50 0 JIAARO COc1ccccc1N1CC[NH+](CCCNC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)CC1 ZINC000015821594 556010180 /nfs/dbraw/zinc/01/01/80/556010180.db2.gz MCKBSEHQEGLPKG-UHFFFAOYSA-N 1 0 489.645 4.346 50 0 JIAARO C[C@@]1(CCc2ccccc2)NC(=O)N(CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)C1=O ZINC000023257663 556036444 /nfs/dbraw/zinc/03/64/44/556036444.db2.gz PZAUFXWAJRSQPC-PMERELPUSA-N 1 0 482.628 4.294 50 0 JIAARO O=C(Nc1cccc(N2CCC([NH2+]CC3(N4CCOCC4)CCCCCC3)CC2)c1)C1CC1 ZINC000023363170 556049834 /nfs/dbraw/zinc/04/98/34/556049834.db2.gz ZEUNUBIVKMJCBE-UHFFFAOYSA-N 1 0 454.659 4.019 50 0 JIAARO Cc1c2cnn(CC(=O)NCCC[NH+]3C[C@H](C)C[C@@H](C)C3)c(=O)c2c(C)n1Cc1ccccc1Cl ZINC000015941256 556076054 /nfs/dbraw/zinc/07/60/54/556076054.db2.gz KBOWWYCEQKAFJH-RTBURBONSA-N 1 0 498.071 4.001 50 0 JIAARO COc1cccc([C@H](CNC(=O)[C@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(C)C)[NH+]2CCCC2)c1 ZINC000012911902 556131087 /nfs/dbraw/zinc/13/10/87/556131087.db2.gz ABOWKYYOXOWFRL-HJANBMFISA-N 1 0 481.681 4.306 50 0 JIAARO C[C@@H]([NH2+]CC(=O)N([C@@H]1CCS(=O)(=O)C1)C1CCCCC1)c1ccc(-c2ccccc2)cc1 ZINC000012936289 556151066 /nfs/dbraw/zinc/15/10/66/556151066.db2.gz OMUYCPGUWRXVOV-CJFMBICVSA-N 1 0 454.636 4.353 50 0 JIAARO CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccccc3C[NH+]3CCCC3)cc2)cc1 ZINC000024993291 556171473 /nfs/dbraw/zinc/17/14/73/556171473.db2.gz GLVIBCPUGJYADR-UHFFFAOYSA-N 1 0 491.613 4.216 50 0 JIAARO O=C(NC[C@H](c1ccccc1)[NH+]1CCCC1)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl ZINC000013002268 556195332 /nfs/dbraw/zinc/19/53/32/556195332.db2.gz LLIXADGAOQTSOR-HXUWFJFHSA-N 1 0 482.433 4.001 50 0 JIAARO COc1ccc(Cn2c(C)cc(O)c([C@H](c3ccccc3)[NH+]3CCN(c4ccccn4)CC3)c2=O)cc1 ZINC000016993465 556197696 /nfs/dbraw/zinc/19/76/96/556197696.db2.gz MQMGXGAMHBDRSE-LJAQVGFWSA-N 1 0 496.611 4.226 50 0 JIAARO C[C@@H]1C[C@H](C)C[N@@H+](CC(=O)NCCN2C(=O)S/C(=C\c3ccc(C(C)(C)C)cc3)C2=O)C1 ZINC000013069448 556266186 /nfs/dbraw/zinc/26/61/86/556266186.db2.gz YXJPCDWYTDRVLD-CKCICUHISA-N 1 0 457.640 4.115 50 0 JIAARO COc1ccc([C@@H](CNC(=O)[C@@H](NC(=O)c2ccc(C)cc2)C(C)C)[NH+]2CCCCC2)cc1 ZINC000013073298 556272691 /nfs/dbraw/zinc/27/26/91/556272691.db2.gz JELMLJTYFHYRSF-RPBOFIJWSA-N 1 0 451.611 4.101 50 0 JIAARO COc1ccc([C@@H](CNC(=O)c2ccc(Cl)c(N3CCCC3=O)c2)[NH+]2CCCCC2)cc1 ZINC000027668480 556303973 /nfs/dbraw/zinc/30/39/73/556303973.db2.gz UHINFVVTMYHHNI-HSZRJFAPSA-N 1 0 455.986 4.432 50 0 JIAARO COc1ccc([C@H](CNC(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)[NH+]2CCCC2)cc1 ZINC000013114785 556320704 /nfs/dbraw/zinc/32/07/04/556320704.db2.gz QCLNNICOVNZNOD-FQEVSTJZSA-N 1 0 494.642 4.148 50 0 JIAARO COc1ccc([C@H](CNC(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)[NH+]2CCCC2)cc1 ZINC000013115272 556322183 /nfs/dbraw/zinc/32/21/83/556322183.db2.gz BZTCINFOEVYXQS-QHCPKHFHSA-N 1 0 488.613 4.087 50 0 JIAARO Cc1ccccc1-c1cccc(C[N@H+]2CCc3nnc([C@H](C)NC(=O)c4ccco4)n3CC2)c1 ZINC000019299855 556338802 /nfs/dbraw/zinc/33/88/02/556338802.db2.gz WHDAHFNAHJSWLM-FQEVSTJZSA-N 1 0 455.562 4.396 50 0 JIAARO O=C(CC1CCCC1)Nc1cccc(N2CCC([NH2+]C[C@@H](c3cccnc3)N3CCOCC3)CC2)c1 ZINC000019299903 556338848 /nfs/dbraw/zinc/33/88/48/556338848.db2.gz YPNMUBDFIPYYMH-NDEPHWFRSA-N 1 0 491.680 4.232 50 0 JIAARO C[NH+]1CCN(c2ccc(C(F)(F)F)cc2NC(=O)CCc2nc(-c3ccccc3)no2)CC1 ZINC000030254066 556364793 /nfs/dbraw/zinc/36/47/93/556364793.db2.gz ZWHNINZHXCQDCA-UHFFFAOYSA-N 1 0 459.472 4.079 50 0 JIAARO Cc1nc2sc3c(nc(NCC[NH3+])n(-c4cccc(Cl)c4)c3=O)c2c2c1COC(C)(C)C2 ZINC000013135784 556366586 /nfs/dbraw/zinc/36/65/86/556366586.db2.gz KCAANTLEXQECNW-UHFFFAOYSA-N 1 0 469.998 4.179 50 0 JIAARO C[NH+](C)Cc1ccc(-c2ccccc2CNC(=O)C2CCN(c3ccc(Cl)nn3)CC2)cc1 ZINC000030804109 556374865 /nfs/dbraw/zinc/37/48/65/556374865.db2.gz GONXYORNFRFZEQ-UHFFFAOYSA-N 1 0 464.013 4.391 50 0 JIAARO O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)NC[C@H](c1ccccc1)[NH+]1CCCC1 ZINC000032819105 556503513 /nfs/dbraw/zinc/50/35/13/556503513.db2.gz VADFXQLSBCQWRM-JOCHJYFZSA-N 1 0 476.577 4.217 50 0 JIAARO c1cncc(OC2CC[NH+](Cc3ccc4c(c3)CN(Cc3ccc5c(c3)CCO5)CCO4)CC2)c1 ZINC000012024621 562958534 /nfs/dbraw/zinc/95/85/34/562958534.db2.gz NERLYGNICWEGBM-UHFFFAOYSA-N 1 0 471.601 4.455 50 0 JIAARO c1nn(-c2ccccc2)c2ncnc(N3CC[NH+](CCOc4cccc5ccccc54)CC3)c12 ZINC000054290487 563205901 /nfs/dbraw/zinc/20/59/01/563205901.db2.gz POBTVIGOTVJVKE-UHFFFAOYSA-N 1 0 450.546 4.170 50 0 JIAARO Cc1ccc2c(c1)[C@]1(C(=O)N2)[N@@H+]2CCC[C@H]2[C@@H](C(=O)c2ccc(F)cc2)[C@]12C(=O)Nc1ccccc12 ZINC000057120793 569594392 /nfs/dbraw/zinc/59/43/92/569594392.db2.gz SUWKFDJDDYYMDB-OMICENBGSA-N 1 0 481.527 4.149 50 0 JIAARO COc1ccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](Cc4ccccc4)CC3)cc2)cc1 ZINC000057312057 569596333 /nfs/dbraw/zinc/59/63/33/569596333.db2.gz BCGQYYYROXRXMF-UHFFFAOYSA-N 1 0 460.603 4.144 50 0 JIAARO CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)[C@@H](C)[NH2+][C@@H](C)c1ccccc1C ZINC000057318522 569598568 /nfs/dbraw/zinc/59/85/68/569598568.db2.gz QEUITELISHKWHA-VQTJNVASSA-N 1 0 455.599 4.307 50 0 JIAARO CCn1c2ccccc2nc1SCC(=O)N[C@H](C)c1cc(F)ccc1N1CC[NH+](CC)CC1 ZINC000060331981 569608847 /nfs/dbraw/zinc/60/88/47/569608847.db2.gz GDGVOQMOGNTXGR-GOSISDBHSA-N 1 0 469.630 4.307 50 0 JIAARO C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@H](C[NH+]4CCN(c5ccc(Cl)c(Cl)c5)CC4)[C@H]3[C@@H](O)[C@@]21C ZINC000061997555 569609753 /nfs/dbraw/zinc/60/97/53/569609753.db2.gz XJBYWFYXIAOOJI-NWTNEAFVSA-N 1 0 479.448 4.400 50 0 biogenic JIAARO Cc1cc2c(c(C)c1)NC(=O)[C@]21[N@@H+]2CCC[C@H]2[C@@H](C(=O)c2cccs2)[C@]12C(=O)Nc1ccccc12 ZINC000061999447 569610006 /nfs/dbraw/zinc/61/00/06/569610006.db2.gz XBCMMKRMULIZBL-LBYMPWFASA-N 1 0 483.593 4.380 50 0 biogenic JIAARO Cc1c(C(=O)Nc2cccc(N3CC[NH+](CC4CC4)CC3)c2)sc2nc3n(c(=O)c12)CCCCC3 ZINC000062582653 569612003 /nfs/dbraw/zinc/61/20/03/569612003.db2.gz GSKBJPGMPLCVAR-UHFFFAOYSA-N 1 0 491.661 4.277 50 0 JIAARO CCOC(=O)c1c(C)c(CCC(=O)NCC2CC[NH+](Cc3ccc(C)cc3)CC2)c(C)n1C ZINC000064592945 569622447 /nfs/dbraw/zinc/62/24/47/569622447.db2.gz DQDDSNKMEHUCEQ-UHFFFAOYSA-N 1 0 453.627 4.088 50 0 JIAARO Cc1onc(-c2ccc(Br)s2)c1C(=O)NCCC[NH+]1CCN(c2ccccc2)CC1 ZINC000064820229 569636002 /nfs/dbraw/zinc/63/60/02/569636002.db2.gz YRXPFUDIZRPTMS-UHFFFAOYSA-N 1 0 489.439 4.416 50 0 JIAARO Cc1ccc(C[NH+]2CCN(c3ccc(NC(=O)COc4ccc(Cl)cc4)cn3)CC2)cc1 ZINC000034667873 569640621 /nfs/dbraw/zinc/64/06/21/569640621.db2.gz DTLUCRNRSOEAFE-UHFFFAOYSA-N 1 0 450.970 4.383 50 0 JIAARO CC(C)CC(=O)N1CCc2ccc(O[C@@H](C)C(=O)NCC[NH+]3CCCC3)cc2[C@@H]1c1cccc(F)c1 ZINC000034686404 569645359 /nfs/dbraw/zinc/64/53/59/569645359.db2.gz MFUWMRPOYLRKBI-KMRXNPHXSA-N 1 0 495.639 4.325 50 0 JIAARO COc1cccc(N2CC[NH+](C[C@H]3CN(C(=O)C(C)(C)C)C[C@H]3c3cccc(F)c3)CC2)c1 ZINC000034698449 569647785 /nfs/dbraw/zinc/64/77/85/569647785.db2.gz ZMVKVXQDYBYHMZ-OFVILXPXSA-N 1 0 453.602 4.245 50 0 JIAARO COCC[N@@H+](Cc1ccc(OC)c(OC)c1)C[C@@H](Oc1ccccc1)C(=O)N[C@@H](C)c1ccccc1 ZINC000034708048 569650332 /nfs/dbraw/zinc/65/03/32/569650332.db2.gz VTELYDCFPMQIBQ-RBISFHTESA-N 1 0 492.616 4.477 50 0 JIAARO COCCN(C[C@H]1C[N@H+](Cc2ccc(OC)cc2)C[C@@H]1c1cccc(OC)c1)C(=O)C(C)C ZINC000034740361 569655261 /nfs/dbraw/zinc/65/52/61/569655261.db2.gz BHHHPAUYIRRGFC-ZEQKJWHPSA-N 1 0 454.611 4.050 50 0 JIAARO COc1ccc(-c2csc(C)n2)cc1S(=O)(=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000065060210 569655314 /nfs/dbraw/zinc/65/53/14/569655314.db2.gz OUALTZFFKTXTSO-UHFFFAOYSA-N 1 0 457.621 4.070 50 0 JIAARO Cc1nn(-c2cccc(F)c2)c(N2CC[NH+](C)CC2)c1CN(CCC(C)C)C(=O)CC(C)C ZINC000034834491 569664734 /nfs/dbraw/zinc/66/47/34/569664734.db2.gz IPAZDKBEDGJBOL-UHFFFAOYSA-N 1 0 457.638 4.492 50 0 JIAARO Cc1nn(-c2ccccc2)c(N2CC[NH+](C)CC2)c1CN(CC(C)C)C(=O)Cc1ccccc1 ZINC000034834347 569664834 /nfs/dbraw/zinc/66/48/34/569664834.db2.gz HZLCHTIIABDPLO-UHFFFAOYSA-N 1 0 459.638 4.160 50 0 JIAARO CCc1nn(-c2ccc(F)cc2)c(N2CC[NH+](C(C)C)CC2)c1CN(CC(C)C)C(=O)N(C)C ZINC000034835369 569664965 /nfs/dbraw/zinc/66/49/65/569664965.db2.gz WFDISZKSGBFIAT-UHFFFAOYSA-N 1 0 472.653 4.244 50 0 JIAARO CC[NH+]1CCN(c2c(CN(CCOC)Cc3cccc(OC)c3)c(C)nn2-c2ccc(F)cc2)CC1 ZINC000034836440 569665569 /nfs/dbraw/zinc/66/55/69/569665569.db2.gz JFUNESXXJDNKGB-UHFFFAOYSA-N 1 0 495.643 4.119 50 0 JIAARO Cc1ccc(C(=O)N(CC[NH+](C)C)Cc2ccc(OS(=O)(=O)c3ccc(F)cc3)cc2)cc1 ZINC000034921480 569672386 /nfs/dbraw/zinc/67/23/86/569672386.db2.gz GOGHZABQOITJOQ-UHFFFAOYSA-N 1 0 470.566 4.106 50 0 JIAARO C[NH+](C)CCN(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)Nc1ccccc1 ZINC000034921761 569672478 /nfs/dbraw/zinc/67/24/78/569672478.db2.gz BFNSXXJLCLVJAB-UHFFFAOYSA-N 1 0 471.554 4.189 50 0 JIAARO CCc1ccc(NC(=O)CSC2=NC3(CC[NH+](C)CC3)N=C2c2ccc(OC)cc2)cc1 ZINC000035372644 569683154 /nfs/dbraw/zinc/68/31/54/569683154.db2.gz SFQHGTIXDQQCFF-UHFFFAOYSA-N 1 0 450.608 4.253 50 0 JIAARO Cc1ccc(-c2ccc(N3CCC[C@@H](C(=O)NC4CC[NH+](Cc5ccccc5)CC4)C3)nn2)cc1 ZINC000035398119 569688852 /nfs/dbraw/zinc/68/88/52/569688852.db2.gz FGWVQVFLXKFCLX-RUZDIDTESA-N 1 0 469.633 4.449 50 0 JIAARO Cc1ccc(-n2cc(C3=CCN(CC(=O)N4CCC([NH+]5CCCCC5)CC4)CC3)cn2)cc1C ZINC000035403617 569691312 /nfs/dbraw/zinc/69/13/12/569691312.db2.gz RAOBBMHAATXZNB-UHFFFAOYSA-N 1 0 461.654 4.055 50 0 JIAARO CC[NH+]1CCN(c2c(CN(CCOC)Cc3cccc(C)c3)c(C)nn2-c2ccc(F)cc2)CC1 ZINC000095546857 569727351 /nfs/dbraw/zinc/72/73/51/569727351.db2.gz BPYMGLKTPDUTDM-UHFFFAOYSA-N 1 0 479.644 4.419 50 0 JIAARO CCCSc1ccccc1N1CC[NH+](CCCCN2C(=O)Cc3ccccc3C2=O)CC1 ZINC000096027641 569732074 /nfs/dbraw/zinc/73/20/74/569732074.db2.gz HNPXZVKMVSYRDO-UHFFFAOYSA-N 1 0 451.636 4.316 50 0 JIAARO O=C(/C=C/c1ccc2c(c1)OCO2)Nc1cccc(C(=O)NC[C@@H]2CCC[N@@H+]3CCCC[C@H]23)c1 ZINC000096116468 569735509 /nfs/dbraw/zinc/73/55/09/569735509.db2.gz UQLAFBTWOXWWKY-KPVVVLSSSA-N 1 0 461.562 4.062 50 0 biogenic JIAARO CC[C@H](O)C[NH+]1CCN(c2nc(-c3ccccc3)nc(COC)c2Cc2ccc(C)cc2)CC1 ZINC000036340042 569763596 /nfs/dbraw/zinc/76/35/96/569763596.db2.gz QENQOMGASIVIHR-DEOSSOPVSA-N 1 0 460.622 4.082 50 0 JIAARO CCc1nc(-c2ccccc2)nc(N2CC[NH+](C[C@@H](O)COC(C)C)CC2)c1Cc1ccccc1F ZINC000036340833 569763958 /nfs/dbraw/zinc/76/39/58/569763958.db2.gz VWTGTJSHEQBIQD-XMMPIXPASA-N 1 0 492.639 4.344 50 0 JIAARO COc1ccc(-n2nc3nc(N4CC[NH+](C(C)C)CC4)nc(-c4ccc(F)c(Cl)c4)c3c2N)cc1 ZINC000037361648 569784235 /nfs/dbraw/zinc/78/42/35/569784235.db2.gz POYSWFPSFLFOHJ-UHFFFAOYSA-N 1 0 495.990 4.396 50 0 JIAARO CC(C)[NH+]1CCN(c2nc3nn(-c4cccc(F)c4)c(N)c3c(-c3cccc(F)c3F)n2)CC1 ZINC000037376016 569784371 /nfs/dbraw/zinc/78/43/71/569784371.db2.gz YQVKEFXLXPLCMY-UHFFFAOYSA-N 1 0 467.499 4.012 50 0 JIAARO CCOc1c(Br)cc(C(=O)Nc2ccc(N3CC[NH+](C)CC3)c(C)c2)cc1OC ZINC000040015921 569813943 /nfs/dbraw/zinc/81/39/43/569813943.db2.gz GUOWUDNSEJFMBE-UHFFFAOYSA-N 1 0 462.388 4.169 50 0 JIAARO CCCSc1nn(CCC[NH+](C)C)c2nc3scc(-c4ccc(OC)cc4)c3c(=O)n12 ZINC000040286751 569823610 /nfs/dbraw/zinc/82/36/10/569823610.db2.gz QNKOYKJGBNXXSG-UHFFFAOYSA-N 1 0 457.625 4.235 50 0 JIAARO CCOC(=O)C1=C(C[NH+]2CCC(C)CC2)N(CC)C(=O)N[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000040391273 569825361 /nfs/dbraw/zinc/82/53/61/569825361.db2.gz LMAGQIQWDRZDPZ-FQEVSTJZSA-N 1 0 453.505 4.341 50 0 JIAARO CCC1=C(C(=O)OC)[C@H](c2ccc(C)cc2C)N2C(CC(=O)NCC[NH+]3CCCCC3)=CSC2=N1 ZINC000102937048 569829317 /nfs/dbraw/zinc/82/93/17/569829317.db2.gz GIXBYMXVZBMNOA-VWLOTQADSA-N 1 0 496.677 4.434 50 0 JIAARO C[C@@H]1[NH2+][C@@]2(c3ccccc3N(Cc3ccccc3)C2=O)[C@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@H]12 ZINC000103008289 569831612 /nfs/dbraw/zinc/83/16/12/569831612.db2.gz FVFJFGYYZOBLJG-YOBWXGAGSA-N 1 0 487.559 4.379 50 0 JIAARO Cc1cccc(OC[C@H]2c3ccsc3CCN2C(=O)C[N@H+](C[C@@H](O)COC(C)(C)C)C2CC2)c1 ZINC000105004025 569849682 /nfs/dbraw/zinc/84/96/82/569849682.db2.gz BVAUONZMURLACZ-QPPBQGQZSA-N 1 0 486.678 4.202 50 0 JIAARO Cc1ccc2c(c1)[C@@H]1C[N@H+](C)CC[C@H]1N2C(=O)c1ccc(Cn2cc(Br)cn2)o1 ZINC000107172333 569856218 /nfs/dbraw/zinc/85/62/18/569856218.db2.gz CPVKIAHAOPJYAZ-AZUAARDMSA-N 1 0 455.356 4.043 50 0 JIAARO Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000138080215 569865624 /nfs/dbraw/zinc/86/56/24/569865624.db2.gz SWIKMMFFIIJRSK-YDLHNXBPSA-N 1 0 470.356 4.041 50 0 JIAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1)C[C@@H](O)COC(C)C ZINC000169677844 569869038 /nfs/dbraw/zinc/86/90/38/569869038.db2.gz KQUFLCPGNJAUER-NFBKMPQASA-N 1 0 495.085 4.404 50 0 JIAARO O=C(NCCc1ccccn1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](C3CCCC3)C[C@@H]12 ZINC000169679282 569869576 /nfs/dbraw/zinc/86/95/76/569869576.db2.gz ZCKXFIHMXDKWNO-VWNXMTODSA-N 1 0 472.555 4.065 50 0 JIAARO Cc1ccc(OC[C@@H]2c3ccsc3CCN2C(=O)C[N@H+](CC(C)C)C[C@@H](O)COC(C)C)cc1 ZINC000169680365 569870451 /nfs/dbraw/zinc/87/04/51/569870451.db2.gz JHTRXDIXZHKHOX-RCZVLFRGSA-N 1 0 488.694 4.305 50 0 JIAARO CCC[N@H+]1CC(=Cc2cccc(OC)c2OC)C2=NC(=S)N[C@@H](c3cccc(OC)c3OC)C2C1 ZINC000211028743 569876081 /nfs/dbraw/zinc/87/60/81/569876081.db2.gz WOJABXNGIBZIKD-QUWQGLEASA-N 1 0 495.645 4.303 50 0 JIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1cc(=O)c(OCc2ccc(Cl)cc2)c[nH]1 ZINC000218214998 569883042 /nfs/dbraw/zinc/88/30/42/569883042.db2.gz FJTFENORDQYQNS-UHFFFAOYSA-N 1 0 451.954 4.002 50 0 JIAARO O=C(c1cc2ccccc2o1)N1CCC([NH+]2CCN(c3cccc(C(F)(F)F)n3)CC2)CC1 ZINC000244909682 570054264 /nfs/dbraw/zinc/05/42/64/570054264.db2.gz AQYPSONKIQDXRM-UHFFFAOYSA-N 1 0 458.484 4.273 50 0 JIAARO C[C@H]1CCCC[N@@H+]1CCN1C(=O)c2ccc(-c3ccco3)n2C[C@]1(C)C(=O)NC1CCCCC1 ZINC000245228521 570055462 /nfs/dbraw/zinc/05/54/62/570055462.db2.gz HWKOGSBLMOVRER-CCLHPLFOSA-N 1 0 466.626 4.286 50 0 JIAARO COCCN1C(=O)c2ccccc2[C@H](C(=O)NCCC[NH+]2[C@H](C)CCC[C@H]2C)[C@H]1c1cccs1 ZINC000245228602 570055666 /nfs/dbraw/zinc/05/56/66/570055666.db2.gz WGMHWVUUOFANCR-KYXKYNKESA-N 1 0 483.678 4.444 50 0 JIAARO CC(C)C[C@@H]1[NH2+][C@@]2(c3ccccc3N(Cc3ccccc3F)C2=O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 ZINC000245238012 570057341 /nfs/dbraw/zinc/05/73/41/570057341.db2.gz CLHIEJJQODZNSH-LILGSFCHSA-N 1 0 497.570 4.392 50 0 JIAARO CCC[C@H](O)C[N@H+](CCCOC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1 ZINC000245280360 570061803 /nfs/dbraw/zinc/06/18/03/570061803.db2.gz ODWRUIWCKMYZIS-XUZZJYLKSA-N 1 0 474.667 4.061 50 0 JIAARO COc1ccc(Cn2c(CN3CCC[C@@H](C(=O)Nc4cccnc4)C3)nc3ccccc32)cc1 ZINC000247870342 570070468 /nfs/dbraw/zinc/07/04/68/570070468.db2.gz CWWNGFAGPQPWPN-OAQYLSRUSA-N 1 0 455.562 4.339 50 0 JIAARO COc1ccc(Cn2c(CN3CCC[C@H](C(=O)Nc4cccnc4)C3)nc3ccccc32)cc1 ZINC000247870338 570070485 /nfs/dbraw/zinc/07/04/85/570070485.db2.gz CWWNGFAGPQPWPN-NRFANRHFSA-N 1 0 455.562 4.339 50 0 JIAARO CCn1c(C[N@@H+]2CCC[C@@H](C(=O)N3CCN(c4ccc(C)cc4C)CC3)C2)nc2ccccc21 ZINC000249684158 570078510 /nfs/dbraw/zinc/07/85/10/570078510.db2.gz DLPHJISRTWVAEG-HSZRJFAPSA-N 1 0 459.638 4.234 50 0 JIAARO COc1ccc(OC)c(-n2cc(C(=O)N(C)C[C@@H]3CCC[N@@H+]4CCCC[C@H]34)c3ccccc3c2=O)c1 ZINC000253410412 570097752 /nfs/dbraw/zinc/09/77/52/570097752.db2.gz NHNHWGRMXOCXGN-NBGIEHNGSA-N 1 0 489.616 4.344 50 0 JIAARO O=C(CC[C@@]1(Cc2ccc(Cl)cc2)CCC(=O)N1)NCC[NH+]1CCC(c2ccccc2)CC1 ZINC000299757400 570174238 /nfs/dbraw/zinc/17/42/38/570174238.db2.gz JDJHMXJUFIMZON-MHZLTWQESA-N 1 0 468.041 4.307 50 0 JIAARO Cc1ccc(C[N@@H+]2CCN(C(=S)NCC(=O)NCc3ccc(F)cc3)CC23CCCCC3)cc1 ZINC000002953376 194178525 /nfs/dbraw/zinc/17/85/25/194178525.db2.gz SQYUWVKYDDLWMV-UHFFFAOYSA-N 1 0 482.669 4.146 50 0 JIAARO C[C@H]1C[C@H](C)C[NH+](CCCNC(=O)CN2C(=O)/C(=C\c3cccc(F)c3)Oc3ccccc32)C1 ZINC000003057132 194221441 /nfs/dbraw/zinc/22/14/41/194221441.db2.gz BQPMHRMSNBOYRR-VHEBRAQUSA-N 1 0 465.569 4.076 50 0 JIAARO CC1(C)CC(NC(=O)c2cccc(S(=O)(=O)Nc3cccc(Cl)c3)c2)CC(C)(C)[NH2+]1 ZINC000003214342 194240003 /nfs/dbraw/zinc/24/00/03/194240003.db2.gz UJRINFLVLIKSAB-UHFFFAOYSA-N 1 0 450.004 4.180 50 0 JIAARO CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NC[C@@H](c2cccs2)[NH+](C)C)c1 ZINC000003357347 194298457 /nfs/dbraw/zinc/29/84/57/194298457.db2.gz BTPGLYFQWDORBJ-FQEVSTJZSA-N 1 0 478.039 4.259 50 0 JIAARO Cc1sc2nc(CN3CCOCC3)nc(NC3CC[NH+](Cc4ccccc4)CC3)c2c1C ZINC000003428726 194321363 /nfs/dbraw/zinc/32/13/63/194321363.db2.gz BBGHMUHUWKSLIM-UHFFFAOYSA-N 1 0 451.640 4.217 50 0 JIAARO Cc1oc(-c2ccc(Cl)cc2)nc1C[S@](=O)CC(=O)NCCC[N@@H+](C)C1CCCCC1 ZINC000004034961 194371392 /nfs/dbraw/zinc/37/13/92/194371392.db2.gz RJYPWYYZMZYMIR-WJOKGBTCSA-N 1 0 466.047 4.323 50 0 JIAARO CC[NH+](CC)CCCNC(=O)[C@@H]1CCC(=O)N(c2ccc(OC)cc2)[C@@H]1c1ccc(F)cc1 ZINC000004104190 194378239 /nfs/dbraw/zinc/37/82/39/194378239.db2.gz HUADSSMDNKAKND-ILBGXUMGSA-N 1 0 455.574 4.167 50 0 JIAARO CCCn1c2ccccc2c2cnn(CC(=O)Nc3ccc(C[NH+]4CCCCC4)cc3)c(=O)c21 ZINC000009153461 194571188 /nfs/dbraw/zinc/57/11/88/194571188.db2.gz YEQAVABOIWHWRP-UHFFFAOYSA-N 1 0 457.578 4.386 50 0 JIAARO Cc1ccc(C[N@@H+]2CCCN(c3cnn(-c4ccc(C(F)(F)F)cn4)c(=O)c3Cl)CC2)cc1 ZINC000009869705 195005523 /nfs/dbraw/zinc/00/55/23/195005523.db2.gz PLNWETBHHIFJCI-UHFFFAOYSA-N 1 0 477.918 4.320 50 0 JIAARO CCOC(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)COc2ccc(C(C)(C)C)cc2)c1 ZINC000009908021 195018975 /nfs/dbraw/zinc/01/89/75/195018975.db2.gz GOIKKMFIFYNDDQ-UHFFFAOYSA-N 1 0 467.610 4.320 50 0 JIAARO COc1ccccc1[C@H](CNC(=O)c1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1)[NH+]1CCCC1 ZINC000012604975 195050240 /nfs/dbraw/zinc/05/02/40/195050240.db2.gz FWZAGTZIPZPTCU-VWLOTQADSA-N 1 0 493.629 4.371 50 0 JIAARO Cc1cccc(NS(=O)(=O)c2ccc(C(=O)NC[C@H](c3ccccc3)[NH+](C)C)cc2)c1C ZINC000012631537 195063794 /nfs/dbraw/zinc/06/37/94/195063794.db2.gz KCTHSJKBKMELEJ-XMMPIXPASA-N 1 0 451.592 4.137 50 0 JIAARO CSc1cccc(C[NH+]2CCC(n3nccc3NC(=O)c3ccc4c(c3)OCO4)CC2)c1 ZINC000012712877 195095698 /nfs/dbraw/zinc/09/56/98/195095698.db2.gz LOLQPTHLCGFRGL-UHFFFAOYSA-N 1 0 450.564 4.423 50 0 JIAARO COc1cccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)[NH+]2CCCC2)c1 ZINC000012731244 195098693 /nfs/dbraw/zinc/09/86/93/195098693.db2.gz WJKBCXLUYJOIDG-AREMUKBSSA-N 1 0 493.629 4.371 50 0 JIAARO O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)N[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000012798940 195138134 /nfs/dbraw/zinc/13/81/34/195138134.db2.gz FRYLZUJIVNPKPN-LJQANCHMSA-N 1 0 472.618 4.244 50 0 JIAARO Brc1ccc(-c2csc3ncnc(N4CC[NH+](C[C@@H]5CCCO5)CC4)c23)cc1 ZINC000012818971 195148516 /nfs/dbraw/zinc/14/85/16/195148516.db2.gz WJXKYQMDRRBION-KRWDZBQOSA-N 1 0 459.413 4.422 50 0 JIAARO CCC(CC)[C@@H](CNC(=O)C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)[NH+]1CCOCC1 ZINC000012853601 195156163 /nfs/dbraw/zinc/15/61/63/195156163.db2.gz NBBORPYESKRLMQ-LOSJGSFVSA-N 1 0 486.056 4.454 50 0 JIAARO O=C(CS[C@H]1CCc2ccccc2NC1=O)NCCC1CC[NH+](Cc2ccccc2)CC1 ZINC000020717279 195206398 /nfs/dbraw/zinc/20/63/98/195206398.db2.gz RMESYAKFPDSIRC-DEOSSOPVSA-N 1 0 451.636 4.092 50 0 JIAARO O=C(CCn1nc(-c2ccc(Cl)cc2)ccc1=O)NCCC[NH+]1CCC(Cc2ccccc2)CC1 ZINC000020724389 195207005 /nfs/dbraw/zinc/20/70/05/195207005.db2.gz UMZPACFUVFSMTG-UHFFFAOYSA-N 1 0 493.051 4.415 50 0 JIAARO COc1cc(NC(=O)C2=C(C)OCCS2)c(Cl)cc1C(=O)NCCC[NH+]1CCCCCC1 ZINC000020920004 195247353 /nfs/dbraw/zinc/24/73/53/195247353.db2.gz GHIWGUUVYOKMQZ-UHFFFAOYSA-N 1 0 482.046 4.278 50 0 JIAARO C[C@@H](CCNS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)on2)s1)[NH+]1CCCCCC1 ZINC000020978114 195258386 /nfs/dbraw/zinc/25/83/86/195258386.db2.gz GFTDPJWGHKOKIZ-ZDUSSCGKSA-N 1 0 451.536 4.355 50 0 JIAARO O=C(COCc1cc(-c2ccc(F)cc2)on1)NCCC[NH+]1CCC(Cc2ccccc2)CC1 ZINC000020925759 195248939 /nfs/dbraw/zinc/24/89/39/195248939.db2.gz JNEMZASAFNPGHK-UHFFFAOYSA-N 1 0 465.569 4.458 50 0 JIAARO CCOC(=O)C[C@H](NC(=O)NCc1c2c(sc1-n1cccc1)C[N@@H+](C)CC2)c1ccccc1 ZINC000020927397 195249620 /nfs/dbraw/zinc/24/96/20/195249620.db2.gz KICMENUSDUUSDA-NRFANRHFSA-N 1 0 466.607 4.020 50 0 JIAARO C[N@H+](CCNC(=O)c1cc2c(s1)-c1ccc(Cl)cc1S(=O)(=O)C2)C1CCCCC1 ZINC000021166976 195289072 /nfs/dbraw/zinc/28/90/72/195289072.db2.gz JRFFAYGFTLGJOL-UHFFFAOYSA-N 1 0 453.029 4.350 50 0 JIAARO CC[NH+]1CCN(Cc2ccc(NC(=O)c3cnc4c(-c5ccccc5)c(C)nn4c3C)cc2)CC1 ZINC000021914922 195331814 /nfs/dbraw/zinc/33/18/14/195331814.db2.gz UOEGESMLHODWOW-UHFFFAOYSA-N 1 0 468.605 4.403 50 0 JIAARO C=C1c2ccccc2C(=O)N1CCC(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000058082995 195364259 /nfs/dbraw/zinc/36/42/59/195364259.db2.gz POZQUEMQVHXKSA-UHFFFAOYSA-N 1 0 466.585 4.464 50 0 JIAARO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)[C@H]1CC(=O)N(c2ccccc2F)C1 ZINC000058159580 195368381 /nfs/dbraw/zinc/36/83/81/195368381.db2.gz QXNLVHVMWRKTKH-QFIPXVFZSA-N 1 0 472.564 4.140 50 0 JIAARO C[C@H](Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)C(=O)Nc1ccc2c(c1)OCO2 ZINC000058176632 195371601 /nfs/dbraw/zinc/37/16/01/195371601.db2.gz DBOKJFFEVGWXJB-FQEVSTJZSA-N 1 0 458.562 4.177 50 0 JIAARO CC(C)[N@@H+]1CC[C@H](CNc2nc(CN3CCOCC3)nc3scc(-c4ccccc4)c32)C1 ZINC000058175580 195371786 /nfs/dbraw/zinc/37/17/86/195371786.db2.gz PUXCGMNRXGRGPF-LJQANCHMSA-N 1 0 451.640 4.333 50 0 JIAARO Cc1ccc(Cl)cc1N1CC[NH+](C[C@@H]2C(=O)O[C@@H]3CC4=CCC[C@H](C)[C@@]4(C)[C@H](O)[C@H]23)CC1 ZINC000059415128 195399457 /nfs/dbraw/zinc/39/94/57/195399457.db2.gz AQMMEIYJVYEMNA-BGBUVBPLSA-N 1 0 459.030 4.055 50 0 biogenic JIAARO CC(C)CN1C(=O)N(Cc2ccccn2)C(=O)C12CC[NH+](Cc1nc3ccccc3s1)CC2 ZINC000014741068 519719432 /nfs/dbraw/zinc/71/94/32/519719432.db2.gz FKHJRUDVJYNEHA-UHFFFAOYSA-N 1 0 463.607 4.146 50 0 JIAARO CCC[NH+]1CCN(C(=O)c2ccc(-n3nc(C)c(-c4ccc(F)cc4)c3NC(C)=O)cc2)CC1 ZINC000033037330 519857005 /nfs/dbraw/zinc/85/70/05/519857005.db2.gz DBQPKZPWTZPORX-UHFFFAOYSA-N 1 0 463.557 4.113 50 0 JIAARO CCC[NH+]1CCN(CCCNC(=O)Nc2ccc3c(c2)N(Cc2ccc(C)cc2)C(=O)CS3)CC1 ZINC000020385953 519857682 /nfs/dbraw/zinc/85/76/82/519857682.db2.gz IARIDAFRJACSTL-UHFFFAOYSA-N 1 0 495.693 4.173 50 0 JIAARO CCC[NH+]1CCN(c2nnc(-n3cccc3C(=O)Nc3ccccc3C(F)(F)F)s2)CC1 ZINC000008619163 519861108 /nfs/dbraw/zinc/86/11/08/519861108.db2.gz ZAIDGTQHKAEHSK-UHFFFAOYSA-N 1 0 464.517 4.132 50 0 JIAARO CC1(C)CC(NC(=O)c2cc3cc(Br)cc(Br)c3oc2=O)CC(C)(C)[NH2+]1 ZINC000004442289 520285276 /nfs/dbraw/zinc/28/52/76/520285276.db2.gz PIPMEYKAYGUPKL-UHFFFAOYSA-N 1 0 486.204 4.357 50 0 JIAARO CCCC[N@H+](C)CCCN1C(=O)c2cc3occc3n2C[C@@]1(C)C(=O)NC1CCCCCC1 ZINC000021811824 520399129 /nfs/dbraw/zinc/39/91/29/520399129.db2.gz NHRZNCRSGHSAQE-SANMLTNESA-N 1 0 456.631 4.410 50 0 JIAARO CCCCN(CC)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2cc(C)c(C)cc2C)c1 ZINC000033033588 520472721 /nfs/dbraw/zinc/47/27/21/520472721.db2.gz CHSSRUQXJSXMIT-UHFFFAOYSA-N 1 0 486.682 4.084 50 0 JIAARO CCCC[NH+](CCCC)C[C@H](O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000008856868 520497297 /nfs/dbraw/zinc/49/72/97/520497297.db2.gz BJRPPMUJORFDKM-QHCPKHFHSA-N 1 0 462.656 4.462 50 0 JIAARO CCOc1cccc(N2C(=O)C[C@H](N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)C2=O)c1 ZINC000022784834 521382467 /nfs/dbraw/zinc/38/24/67/521382467.db2.gz VAWQIGWHSURRRH-SANMLTNESA-N 1 0 469.585 4.124 50 0 JIAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)C[C@H](O)COC ZINC000036309245 521534294 /nfs/dbraw/zinc/53/42/94/521534294.db2.gz RKMWNKUKYOJVFN-URXFXBBRSA-N 1 0 474.667 4.096 50 0 JIAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C[C@H](O)COCC(C)C ZINC000036309145 521535635 /nfs/dbraw/zinc/53/56/35/521535635.db2.gz XWEAHPLEMPWKGF-DHLKQENFSA-N 1 0 488.694 4.307 50 0 JIAARO CCC[NH+](CCC)CCCNC(=O)Cn1ncc2c3ccccc3n(Cc3ccccc3F)c2c1=O ZINC000008610797 521645761 /nfs/dbraw/zinc/64/57/61/521645761.db2.gz JHTUOAXWJRGVNS-UHFFFAOYSA-N 1 0 491.611 4.167 50 0 JIAARO CC[NH+]1CCN(c2cc(C(C)(C)C)nc(SCc3ccc(C(=O)NC[C@@H]4CCCO4)cc3)n2)CC1 ZINC000036065095 521696411 /nfs/dbraw/zinc/69/64/11/521696411.db2.gz ILNOPKFRAABEPV-QFIPXVFZSA-N 1 0 497.709 4.117 50 0 JIAARO CC[NH+]1CCN(c2cc(C(F)(F)F)nc(SCc3ccc(C(=O)NCC(C)C)cc3)n2)CC1 ZINC000036045157 521696600 /nfs/dbraw/zinc/69/66/00/521696600.db2.gz WXNJHVZXEPWXBM-UHFFFAOYSA-N 1 0 481.588 4.315 50 0 JIAARO CC[NH+]1CCN(c2cc(C(C)C)nc(SCc3ccc(C(=O)NCc4cccnc4)cc3)n2)CC1 ZINC000036049755 521696706 /nfs/dbraw/zinc/69/67/06/521696706.db2.gz YEQRONQHPPXCBQ-UHFFFAOYSA-N 1 0 490.677 4.359 50 0 JIAARO CC[NH+]1CCN(c2ccc(CNC(=O)c3ccc(Cl)c(NC(=O)c4cccs4)c3)cn2)CC1 ZINC000040151641 521697675 /nfs/dbraw/zinc/69/76/75/521697675.db2.gz HHRNEIMVRGWROJ-UHFFFAOYSA-N 1 0 484.025 4.121 50 0 JIAARO CC[NH+]1CCN(c2ncnc3sc(C(=O)Nc4ccc(Br)cc4)c(C)c32)CC1 ZINC000033048448 521702091 /nfs/dbraw/zinc/70/20/91/521702091.db2.gz VHDJEGVGXZWUPG-UHFFFAOYSA-N 1 0 460.401 4.156 50 0 JIAARO CC[N@@H+]1CCc2c(sc(-n3cccc3)c2[C@@H](CCC(C)C)NC(=O)NCCC(=O)OC)C1 ZINC000008590236 521724674 /nfs/dbraw/zinc/72/46/74/521724674.db2.gz OCCFPJXCBAFACZ-LJQANCHMSA-N 1 0 460.644 4.256 50 0 JIAARO COC(=O)c1ccc(C[NH2+]C2CCN(c3ccc(CC(=O)NCc4ccccc4)cc3)CC2)cc1 ZINC000014883473 522027518 /nfs/dbraw/zinc/02/75/18/522027518.db2.gz KKITZFPPHZYECM-UHFFFAOYSA-N 1 0 471.601 4.091 50 0 JIAARO CC[C@@H](C)NC(=O)c1cc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)ccc1N1CC[NH2+]CC1 ZINC000033121056 522215650 /nfs/dbraw/zinc/21/56/50/522215650.db2.gz NUAVOVMUJZIRNU-HXUWFJFHSA-N 1 0 498.693 4.473 50 0 JIAARO COC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1)CC1CC1 ZINC000036305675 522786239 /nfs/dbraw/zinc/78/62/39/522786239.db2.gz WBHUOQROUIGXBT-OAQYLSRUSA-N 1 0 451.567 4.107 50 0 JIAARO COCc1ccc(C(=O)Nc2ccc(-c3nc(CNC(=O)[C@H]4CCCCC[N@@H+]4C)c(C)o3)cc2)o1 ZINC000012198369 522967553 /nfs/dbraw/zinc/96/75/53/522967553.db2.gz KJLUICRLKFQTRS-JOCHJYFZSA-N 1 0 480.565 4.132 50 0 JIAARO COC(=O)CC[C@H]1CN(Cc2ccccc2Cl)CC[C@H]1[NH+]1CCN(c2ccccc2OC)CC1 ZINC000014882051 523120646 /nfs/dbraw/zinc/12/06/46/523120646.db2.gz RTQGIZXEEYMKKV-LADGPHEKSA-N 1 0 486.056 4.315 50 0 JIAARO COc1ccc(-n2cc(C[NH2+]C[C@H]3CC(=O)N(C4CC4)C3)c(-c3ccccc3Cl)n2)cc1 ZINC000012198720 523328589 /nfs/dbraw/zinc/32/85/89/523328589.db2.gz PALJNJMRWZIZIU-QGZVFWFLSA-N 1 0 450.970 4.302 50 0 JIAARO COc1ccc(C(=O)N2CCCC2)c(OC2CC[NH+](C/C=C/c3ccccc3OC)CC2)c1 ZINC000014972441 523628352 /nfs/dbraw/zinc/62/83/52/523628352.db2.gz PIXYLJRKDSBRAU-VQHVLOKHSA-N 1 0 450.579 4.496 50 0 JIAARO CN1C(=O)N(Cc2cccnc2)C(=O)C12CC[NH+](Cc1ccc(-c3ccccc3Cl)o1)CC2 ZINC000014749156 523717954 /nfs/dbraw/zinc/71/79/54/523717954.db2.gz UNQYPUUVUAZXNV-UHFFFAOYSA-N 1 0 464.953 4.424 50 0 JIAARO COCC[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1)C[C@H](O)COC(C)C ZINC000036306302 523734564 /nfs/dbraw/zinc/73/45/64/523734564.db2.gz FWBZOGLDDKIEAA-QHCPKHFHSA-N 1 0 467.610 4.422 50 0 JIAARO COCC[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1)C[C@@H](O)COCC(C)C ZINC000036306007 523734915 /nfs/dbraw/zinc/73/49/15/523734915.db2.gz HCGNJGORVASNNN-HSZRJFAPSA-N 1 0 497.636 4.370 50 0 JIAARO COCCN1C(=O)N(C)C(=O)C12CC[NH+](Cc1cc3oc(C)c(-c4ccccc4)c3cc1OC)CC2 ZINC000014742111 523799695 /nfs/dbraw/zinc/79/96/95/523799695.db2.gz SHEOBLRINDCPOE-UHFFFAOYSA-N 1 0 491.588 4.292 50 0 JIAARO CCc1ccc(C[NH+]2CCN(c3cccc4c3C(=O)N(Cc3ccc(OC)cc3)C4=O)CC2)cc1 ZINC000014997279 523927864 /nfs/dbraw/zinc/92/78/64/523927864.db2.gz VKCZRSPYVYPKKB-UHFFFAOYSA-N 1 0 469.585 4.376 50 0 JIAARO CC[C@H](C)[N@H+](CCNC(=O)[C@@H](C)n1c2ccccc2c2nc(=O)cc(C)n21)C1CCCCC1 ZINC000020464928 523935530 /nfs/dbraw/zinc/93/55/30/523935530.db2.gz HCQWBOBVHDCQMS-AZUAARDMSA-N 1 0 451.615 4.068 50 0 JIAARO CN(C)C(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)C[N@H+](Cc2ccc3ccccc3c2)C1 ZINC000014745037 524017322 /nfs/dbraw/zinc/01/73/22/524017322.db2.gz PAHFFBIZGIVLTF-FTJBHMTQSA-N 1 0 455.602 4.494 50 0 JIAARO COc1ccccc1C(=O)Nc1ccc2c(c1)nc(CN1CC[NH+](Cc3ccccc3)CC1)n2C ZINC000022804497 524359254 /nfs/dbraw/zinc/35/92/54/524359254.db2.gz HBADFRIZTDIKCO-UHFFFAOYSA-N 1 0 469.589 4.152 50 0 JIAARO COc1ccccc1C[NH+]1CCC2(CC[C@H](CNC(=O)[C@H](C)Oc3cccc(Cl)c3)O2)CC1 ZINC000014994031 524448089 /nfs/dbraw/zinc/44/80/89/524448089.db2.gz KLLXPUWAWIYIQW-WMZHIEFXSA-N 1 0 473.013 4.446 50 0 JIAARO COc1ccccc1C[NH+]1CCC(O)(c2ccc3oc(C(=O)N4C[C@@H](C)O[C@@H](C)C4)cc3c2)CC1 ZINC000014972648 524449441 /nfs/dbraw/zinc/44/94/41/524449441.db2.gz GAEHQZLFNCRGLZ-BGYRXZFFSA-N 1 0 478.589 4.174 50 0 JIAARO COc1ccccc1CNC(=O)Cn1cc(-c2nnc(C[NH+]3CCC(C)CC3)o2)c2ccccc21 ZINC000033129381 524467894 /nfs/dbraw/zinc/46/78/94/524467894.db2.gz IXTASUHONCLBFT-UHFFFAOYSA-N 1 0 473.577 4.248 50 0 JIAARO COc1ccc(NC(=O)c2ccc(C(=[NH2+])N(C)C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1 ZINC000030691754 524632038 /nfs/dbraw/zinc/63/20/38/524632038.db2.gz XHOLNRLADUSQLD-UHFFFAOYSA-N 1 0 451.914 4.135 50 0 fda JIAARO Cc1cccc(NS(=O)(=O)c2ccc(C(=O)NC[C@@H](Cc3ccccc3)[NH+](C)C)cc2)c1C ZINC000016259032 524691221 /nfs/dbraw/zinc/69/12/21/524691221.db2.gz IOYDGVLEFXQLQF-HSZRJFAPSA-N 1 0 465.619 4.007 50 0 JIAARO Cc1cccc(OC[C@H]2c3ccsc3CCN2C(=O)C[N@@H+](C[C@H](O)COC(C)C)C(C)C)c1 ZINC000036309458 524765724 /nfs/dbraw/zinc/76/57/24/524765724.db2.gz JQUBCUSRDNTMFA-URXFXBBRSA-N 1 0 474.667 4.058 50 0 JIAARO C[C@@H]1CN(C(=O)c2cc3cc(C4(O)CC[NH+](Cc5cccc(F)c5)CC4)ccc3o2)C[C@H](C)O1 ZINC000014961473 524857966 /nfs/dbraw/zinc/85/79/66/524857966.db2.gz ACDYGJZCVZJBOE-KDURUIRLSA-N 1 0 466.553 4.305 50 0 JIAARO Cc1cccc2c(=O)n(CCCC(=O)NC[C@@H](c3cccs3)[NH+]3CCC(C)CC3)cnc12 ZINC000022681333 524926328 /nfs/dbraw/zinc/92/63/28/524926328.db2.gz LHLYDGYQTDHUCW-NRFANRHFSA-N 1 0 452.624 4.136 50 0 JIAARO Cc1ccccc1-c1ccc(C[N@H+]2CCc3nnc([C@@H](NC(=O)[C@@H]4CCOC4)C(C)C)n3CC2)cc1 ZINC000020453606 525003395 /nfs/dbraw/zinc/00/33/95/525003395.db2.gz QZEATKBEPYJQJQ-SQHAQQRYSA-N 1 0 487.648 4.162 50 0 JIAARO COc1ccc([C@@H](CNC(=O)[C@H](CCSC)NC(=O)c2ccccc2Cl)[NH+]2CCCC2)cc1 ZINC000023485798 525184837 /nfs/dbraw/zinc/18/48/37/525184837.db2.gz RTGSJXCUAHLLBR-XZOQPEGZSA-N 1 0 490.069 4.153 50 0 JIAARO C[C@H](NC(=O)c1ccc(C[N@H+](CCO)Cc2ccccc2)[nH]c1=O)c1cccc2ccccc21 ZINC000014957945 525210528 /nfs/dbraw/zinc/21/05/28/525210528.db2.gz TXJRFGPLNHXWBO-FQEVSTJZSA-N 1 0 455.558 4.014 50 0 JIAARO COc1cccc(CCn2cnc3sc4c(c3c2=O)CC[C@H]([NH2+]Cc2ccccc2F)C4)c1 ZINC000014979586 525904687 /nfs/dbraw/zinc/90/46/87/525904687.db2.gz VKFWSISFSKFFTF-IBGZPJMESA-N 1 0 463.578 4.496 50 0 JIAARO C[C@H]1CCCC[N@@H+]1CCNC(=O)c1ccc(NC(=O)c2nnc(COc3ccc(F)cc3)s2)cc1 ZINC000033032335 526250131 /nfs/dbraw/zinc/25/01/31/526250131.db2.gz PQPOBBNQENPJEZ-KRWDZBQOSA-N 1 0 497.596 4.113 50 0 JIAARO Cc1nn2c(ncc(C(=O)NCCCN3CC[NH+](Cc4ccccc4)CC3)c2C)c1-c1cccc(C)c1 ZINC000021537910 526312658 /nfs/dbraw/zinc/31/26/58/526312658.db2.gz OWELPEQUABKIHO-UHFFFAOYSA-N 1 0 496.659 4.259 50 0 JIAARO Cc1nc(-c2ccc(C)c(S(=O)(=O)NCC3CC[NH+](Cc4cc(C)ccc4C)CC3)c2)no1 ZINC000033086434 526566574 /nfs/dbraw/zinc/56/65/74/526566574.db2.gz CRWWOGLTHMLEQM-UHFFFAOYSA-N 1 0 468.623 4.161 50 0 JIAARO Cc1nc(C(=O)N2CCC[C@@H](COc3ccc(C[N@H+](C)CCc4ccccn4)cc3)C2)cs1 ZINC000014881081 526638847 /nfs/dbraw/zinc/63/88/47/526638847.db2.gz DZGUQXVJBXYTHJ-JOCHJYFZSA-N 1 0 464.635 4.452 50 0 JIAARO O=C(CCc1nc(-c2ccc(N3CCCCC3)cc2)no1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000033283629 526643562 /nfs/dbraw/zinc/64/35/62/526643562.db2.gz REDPDCCIOBWZHC-UHFFFAOYSA-N 1 0 473.621 4.440 50 0 JIAARO O=C1N[C@](Cc2ccccc2)(C2CC[NH+](C[C@H]3CC=CCC3)CC2)C(=O)N1CCc1ccccn1 ZINC000014881857 527086330 /nfs/dbraw/zinc/08/63/30/527086330.db2.gz WFUSKYYNMCRRBE-PWUYWRBVSA-N 1 0 472.633 4.226 50 0 JIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)C1CCN(c2nccnc2Oc2ccccc2)CC1 ZINC000033141970 527530086 /nfs/dbraw/zinc/53/00/86/527530086.db2.gz FUSOVSQXYQYWKN-UHFFFAOYSA-N 1 0 471.605 4.266 50 0 JIAARO Cc1nn(-c2ccccc2)c(Oc2cccc(C)c2)c1C[N@H+](C[C@H](O)CN1CCOCC1)CC1CC1 ZINC000036304945 527550697 /nfs/dbraw/zinc/55/06/97/527550697.db2.gz KVVMXIJDQTVQBZ-AREMUKBSSA-N 1 0 490.648 4.187 50 0 JIAARO O=C(NCC1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1nnc(C(=O)Nc2ccccc2)s1 ZINC000033061225 527608886 /nfs/dbraw/zinc/60/88/86/527608886.db2.gz ZPWCHNUMLDJTMC-UHFFFAOYSA-N 1 0 469.998 4.086 50 0 JIAARO Cn1nnnc1SCC[NH2+]Cc1cc(Br)ccc1OCc1ccc(Cl)cc1 ZINC000016363658 527660252 /nfs/dbraw/zinc/66/02/52/527660252.db2.gz HEJSJAJMORBQNZ-UHFFFAOYSA-N 1 0 468.808 4.087 50 0 JIAARO O=C(NCCC[NH+]1CCN(c2ccccc2)CC1)c1ccc2nc(Cc3ccccc3)oc2c1 ZINC000008611589 527667546 /nfs/dbraw/zinc/66/75/46/527667546.db2.gz RVFWYKAQEBBOBN-UHFFFAOYSA-N 1 0 454.574 4.361 50 0 JIAARO CC[NH+](CC)CCCNc1nc2sc3c(c2c(=O)n1-c1cccc(Cl)c1)CCN(C)C3 ZINC000002244779 554110535 /nfs/dbraw/zinc/11/05/35/554110535.db2.gz URVQFFOMAJJQGJ-UHFFFAOYSA-N 1 0 460.047 4.232 50 0 JIAARO COc1ccc(OC)c(-n2c(-c3ccc(C)cc3)nn(CN(C)C3CC[NH+](C)CC3)c2=S)c1 ZINC000002629262 554251836 /nfs/dbraw/zinc/25/18/36/554251836.db2.gz BGWOWFCOYHIMGO-UHFFFAOYSA-N 1 0 467.639 4.379 50 0 JIAARO O=C(c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)C(F)(F)F)n2n1)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000002776760 554340176 /nfs/dbraw/zinc/34/01/76/554340176.db2.gz JUYIAEJUDCFWSB-OAHLLOKOSA-N 1 0 483.416 4.110 50 0 JIAARO CC[NH+](CC)CCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2[C@H]1c1cccc(OC)c1 ZINC000002890373 554409187 /nfs/dbraw/zinc/40/91/87/554409187.db2.gz YOELAPDOLJYUBV-OAQYLSRUSA-N 1 0 485.378 4.451 50 0 JIAARO CCOC(=O)c1c2ccc(Br)c(OC[C@H](O)C[NH+]3CCCCC3)c2sc1NC(C)=O ZINC000006599786 554554841 /nfs/dbraw/zinc/55/48/41/554554841.db2.gz HZLDURYLMPYURC-CQSZACIVSA-N 1 0 499.427 4.025 50 0 JIAARO CC[NH+](CC)C[C@@H](C)CNC(=O)c1oc2ccc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)cc2c1C ZINC000008811241 554692409 /nfs/dbraw/zinc/69/24/09/554692409.db2.gz STQPTLMHRFTBFQ-OTWHNJEPSA-N 1 0 477.671 4.116 50 0 JIAARO CCOc1cc2sc(N3CCC(C(=O)NCCC[NH+]4CCCC4)CC3)nc2cc1Br ZINC000008911689 554800794 /nfs/dbraw/zinc/80/07/94/554800794.db2.gz LASLMYASLYOQOI-UHFFFAOYSA-N 1 0 495.487 4.276 50 0 JIAARO CCCn1c2ccccc2c2cnn(CC(=O)NCCC[N@H+](Cc3ccco3)[C@@H](C)CC)c(=O)c21 ZINC000009153449 554943191 /nfs/dbraw/zinc/94/31/91/554943191.db2.gz VFECTDTVGOXKTQ-FQEVSTJZSA-N 1 0 477.609 4.161 50 0 JIAARO Cc1ccc(N2CC[NH+](CCc3nc4cc(NC(=O)c5ccccc5)ccc4n3C)CC2)cc1 ZINC000009243596 555018838 /nfs/dbraw/zinc/01/88/38/555018838.db2.gz WWYGDMFYHHOOLA-UHFFFAOYSA-N 1 0 453.590 4.499 50 0 JIAARO COc1cccc(C(=O)Nc2c3ccccc3oc2C(=O)N(CC[NH+](C)C)Cc2ccco2)c1 ZINC000009265427 555041429 /nfs/dbraw/zinc/04/14/29/555041429.db2.gz UDNAFYYIBNKETK-UHFFFAOYSA-N 1 0 461.518 4.491 50 0 JIAARO Cc1cc(-c2ccc(C)c(S(=O)(=O)NCC3CC[NH+](Cc4cccc(F)c4)CC3)c2)on1 ZINC000009268725 555044066 /nfs/dbraw/zinc/04/40/66/555044066.db2.gz SAWMOFBFQZCITM-UHFFFAOYSA-N 1 0 457.571 4.288 50 0 JIAARO C[NH+](C)CCNC(=O)CN1C(=O)c2ccccc2[C@H]1c1c2ccccc2[nH]c1-c1ccccc1 ZINC000009289546 555063878 /nfs/dbraw/zinc/06/38/78/555063878.db2.gz LXCKPYZVPHRSFF-MHZLTWQESA-N 1 0 452.558 4.058 50 0 JIAARO CC[C@@H]1CN(C(=O)N2CCC(C(=O)NCCC[NH+]3CCCCCC3)CC2)c2cc(C)ccc2O1 ZINC000009406087 555165796 /nfs/dbraw/zinc/16/57/96/555165796.db2.gz RLFGSPAAMDXLKI-HSZRJFAPSA-N 1 0 470.658 4.187 50 0 JIAARO CCC[NH+](CCC)CCCNC(=O)[C@H]1c2ccccc2C(=O)N(CCOC)[C@H]1c1cccs1 ZINC000009432655 555202011 /nfs/dbraw/zinc/20/20/11/555202011.db2.gz OSBICLOUQWDZEI-ZEQRLZLVSA-N 1 0 471.667 4.304 50 0 JIAARO O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl ZINC000009457362 555226499 /nfs/dbraw/zinc/22/64/99/555226499.db2.gz HEIOWRUVXODJMU-UHFFFAOYSA-N 1 0 496.460 4.350 50 0 JIAARO COc1ccc([C@@H](CNC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccs2)[NH+]2CCCCC2)cc1 ZINC000009544599 555336069 /nfs/dbraw/zinc/33/60/69/555336069.db2.gz QGITYMVFZJHSEH-LOSJGSFVSA-N 1 0 491.657 4.441 50 0 JIAARO CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC[C@@H](c3ccco3)[NH+]3CCCC3)c2)cc1 ZINC000009640750 555351013 /nfs/dbraw/zinc/35/10/13/555351013.db2.gz CIWXORPJEXSUTQ-QHCPKHFHSA-N 1 0 483.590 4.046 50 0 JIAARO Cc1ccc(C[N@@H+]2CC[C@@H](CNC(=O)C3CCN(c4ccc(-c5cccs5)nn4)CC3)C2)cc1 ZINC000009686365 555414926 /nfs/dbraw/zinc/41/49/26/555414926.db2.gz JTDVOOWYOMRNCY-QFIPXVFZSA-N 1 0 475.662 4.368 50 0 JIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)[C@H](Cc1ccccc1)N1Cc2ccccc2C1=O ZINC000009608968 555437018 /nfs/dbraw/zinc/43/70/18/555437018.db2.gz PQXXDEVNDNQMOB-MHZLTWQESA-N 1 0 453.586 4.035 50 0 JIAARO CC[NH+]1CCN(c2ccc(NC(=O)CSc3nnc(-c4cccnc4)n3-c3ccccc3)cc2)CC1 ZINC000009712776 555437770 /nfs/dbraw/zinc/43/77/70/555437770.db2.gz LZMSVJPNQNUBND-UHFFFAOYSA-N 1 0 499.644 4.202 50 0 JIAARO COc1cccc([C@H](C[NH2+][C@H](C)C(=O)N2CC(=O)Nc3ccccc32)c2c[nH]c3ccccc32)c1OC ZINC000009723365 555454965 /nfs/dbraw/zinc/45/49/65/555454965.db2.gz OSVDUXRVUCHTLT-GCJKJVERSA-N 1 0 498.583 4.280 50 0 JIAARO O=C(Cn1ncc2c3ccccc3n(Cc3cccc(Cl)c3)c2c1=O)NCC[NH+]1CCCCCC1 ZINC000009823625 555524999 /nfs/dbraw/zinc/52/49/99/555524999.db2.gz PBSPKOHEJFIFNQ-UHFFFAOYSA-N 1 0 492.023 4.045 50 0 JIAARO COc1cccc(Nc2nc(N)nc(CN3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)n2)c1 ZINC000019899192 555534845 /nfs/dbraw/zinc/53/48/45/555534845.db2.gz SDVPAEHKXUGIMR-UHFFFAOYSA-N 1 0 481.604 4.113 50 0 JIAARO CC[NH+](CC)CCN(C(=O)c1ccc2c(c1)OCCO2)c1nc2cc(OC)c(OC)cc2s1 ZINC000010067004 555614316 /nfs/dbraw/zinc/61/43/16/555614316.db2.gz NPIRAXLCDCIZRU-UHFFFAOYSA-N 1 0 471.579 4.073 50 0 JIAARO CC1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)NC2CC[NH+](Cc3ccccc3)CC2)CC1 ZINC000010078365 555616485 /nfs/dbraw/zinc/61/64/85/555616485.db2.gz NEPHZOXBTKUMTE-GHTCIJBCSA-N 1 0 461.650 4.321 50 0 JIAARO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)c2cccc3c(Br)cccc23)c1 ZINC000013946157 555657872 /nfs/dbraw/zinc/65/78/72/555657872.db2.gz TUXNATWZASXJDH-UHFFFAOYSA-N 1 0 482.378 4.393 50 0 JIAARO CC[NH+](CC)Cc1ccccc1CNC(=O)Cn1cnc2scc(-c3cccs3)c2c1=O ZINC000010284408 555673494 /nfs/dbraw/zinc/67/34/94/555673494.db2.gz DQYKSADWNSRSAL-UHFFFAOYSA-N 1 0 466.632 4.345 50 0 JIAARO C[N@H+](CCCNC(=O)CN1C(=O)/C(=C/c2ccccc2F)Oc2ccccc21)C1CCCCC1 ZINC000020180746 555687038 /nfs/dbraw/zinc/68/70/38/555687038.db2.gz VNPCIDRROYJMBX-BWAHOGKJSA-N 1 0 465.569 4.363 50 0 JIAARO CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCC[N@H+](Cc3ccccc3)CC2)cc1 ZINC000010707802 555735127 /nfs/dbraw/zinc/73/51/27/555735127.db2.gz REGAEFRPSVEJNV-UHFFFAOYSA-N 1 0 477.630 4.250 50 0 JIAARO CCN(CC)S(=O)(=O)c1ccc([C@@H](C)[NH2+]CC(=O)Nc2ccc(Br)cc2C)cc1 ZINC000014254288 555755755 /nfs/dbraw/zinc/75/57/55/555755755.db2.gz HDMZOHWFCSCNNQ-MRXNPFEDSA-N 1 0 482.444 4.077 50 0 JIAARO COc1ccc(CC(=O)N[C@H](C)[C@H](c2cccs2)[NH+]2CCN(c3ccccc3)CC2)cc1OC ZINC000020288481 555758077 /nfs/dbraw/zinc/75/80/77/555758077.db2.gz ICEMHPFMMJBIHD-NFQMXDRXSA-N 1 0 479.646 4.376 50 0 JIAARO C[N@H+](Cc1cc2ccccc2s1)Cc1ccc(OCCN2CCN(C(=O)[C@H]3CCCO3)CC2)cc1 ZINC000020325093 555772962 /nfs/dbraw/zinc/77/29/62/555772962.db2.gz SVYFVBGQJPQBQS-AREMUKBSSA-N 1 0 493.673 4.235 50 0 JIAARO C[N@H+](Cc1cc2ccccc2s1)Cc1ccc(OCCN2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1 ZINC000020325085 555772981 /nfs/dbraw/zinc/77/29/81/555772981.db2.gz SVYFVBGQJPQBQS-SANMLTNESA-N 1 0 493.673 4.235 50 0 JIAARO CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)NC[C@@H](c1ccco1)[NH+]1CCCC1 ZINC000011558189 555787498 /nfs/dbraw/zinc/78/74/98/555787498.db2.gz KBIRXBDSLVJPRC-AZUAARDMSA-N 1 0 452.382 4.294 50 0 JIAARO O=C(NCC[NH+]1CCC(Cc2ccccc2)CC1)[C@@H](Cc1ccccc1)N1Cc2ccccc2C1=O ZINC000020531265 555798797 /nfs/dbraw/zinc/79/87/97/555798797.db2.gz FQTCLYSOYKONAZ-GDLZYMKVSA-N 1 0 481.640 4.325 50 0 JIAARO CC[NH+]1CCC(NC(=O)c2ccc(OC)c(S(=O)(=O)Nc3cc(Cl)ccc3Cl)c2)CC1 ZINC000014523845 555816576 /nfs/dbraw/zinc/81/65/76/555816576.db2.gz CUSAXGQESCVSFY-UHFFFAOYSA-N 1 0 486.421 4.017 50 0 JIAARO CCOc1ccc(C[NH+]2CCC3(CC2)C(=O)N(C(C)C)C(=O)N3CCc2ccc(OC)cc2)cc1 ZINC000014530772 555817637 /nfs/dbraw/zinc/81/76/37/555817637.db2.gz CWDSSKLHAMPOLD-UHFFFAOYSA-N 1 0 479.621 4.344 50 0 JIAARO CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CC[NH+]([C@H](C)CCc1ccc(OC)cc1)CC2 ZINC000014533521 555821724 /nfs/dbraw/zinc/82/17/24/555821724.db2.gz XYVLWBZHIYRIJT-JOCHJYFZSA-N 1 0 478.637 4.163 50 0 JIAARO COc1ccc(CN2C(=O)c3cccc(N4CC[NH+](Cc5ccc(OC)c(C)c5C)CC4)c3C2=O)cc1 ZINC000011790761 555826920 /nfs/dbraw/zinc/82/69/20/555826920.db2.gz VCPMQYMXFAQCDZ-UHFFFAOYSA-N 1 0 499.611 4.439 50 0 JIAARO Cc1ccc(C[NH+]2CCC3(CC2)C(=O)N(Cc2cccnc2)C(=O)N3CCc2ccccc2)cc1 ZINC000014537844 555827273 /nfs/dbraw/zinc/82/72/73/555827273.db2.gz RIDMSVHHCDRLQM-UHFFFAOYSA-N 1 0 468.601 4.432 50 0 JIAARO COCCN1C(=O)N(Cc2ccccc2)C2(CC[NH+](Cc3ccc(C(F)(F)F)cc3)CC2)C1=O ZINC000014538803 555828297 /nfs/dbraw/zinc/82/82/97/555828297.db2.gz KUMSLGXGMOWDCC-UHFFFAOYSA-N 1 0 475.511 4.151 50 0 JIAARO COc1ccccc1CCNC(=O)[C@H]1CC12CC[NH+](Cc1cccn1-c1ccc(Cl)cn1)CC2 ZINC000011812935 555828764 /nfs/dbraw/zinc/82/87/64/555828764.db2.gz RBXJDGWSCPJJJX-HSZRJFAPSA-N 1 0 479.024 4.495 50 0 JIAARO COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CC[NH+](C[C@@H](C)c1ccccc1)CC2 ZINC000014543236 555834359 /nfs/dbraw/zinc/83/43/59/555834359.db2.gz OPKHUCPZPAOJJR-JOCHJYFZSA-N 1 0 479.621 4.134 50 0 JIAARO CCOc1ccc2nc(N3CCC(C(=O)N4CC[NH+](C5CCCCC5)CC4)CC3)nc(C)c2c1 ZINC000020600115 555841431 /nfs/dbraw/zinc/84/14/31/555841431.db2.gz GTYWEGRBMBBHFF-UHFFFAOYSA-N 1 0 465.642 4.030 50 0 JIAARO O=c1c2c(ncn1CCc1ccccn1)sc1c2CC[C@@H]([NH2+]Cc2cc(F)ccc2F)C1 ZINC000014998337 555842769 /nfs/dbraw/zinc/84/27/69/555842769.db2.gz DKOSCAMAUXDPDS-GOSISDBHSA-N 1 0 452.530 4.021 50 0 JIAARO COc1ccc([C@H](CNC(=O)c2cc(-c3ccc(Br)cc3)on2)[NH+](C)C)cc1OC ZINC000011905394 555853410 /nfs/dbraw/zinc/85/34/10/555853410.db2.gz PERAHLCZJGJBBT-SFHVURJKSA-N 1 0 474.355 4.154 50 0 JIAARO O=C(CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)Nc1ccccc1N1CCCC1=O ZINC000022057132 555867297 /nfs/dbraw/zinc/86/72/97/555867297.db2.gz MDNNEVCVEGSWJH-UHFFFAOYSA-N 1 0 468.601 4.159 50 0 JIAARO Cn1cc(C[NH+]2CCC(C(=O)N3CCOCC3)CC2)c(-c2ccc(C3CCCCC3)cc2)n1 ZINC000015074631 555872063 /nfs/dbraw/zinc/87/20/63/555872063.db2.gz GXLLQPYGIANDOU-UHFFFAOYSA-N 1 0 450.627 4.206 50 0 JIAARO CC[C@]1(C2CC[NH+](Cc3cc(C)ccc3C)CC2)NC(=O)N(C[C@@H]2COc3ccccc3O2)C1=O ZINC000011976539 555875894 /nfs/dbraw/zinc/87/58/94/555875894.db2.gz SDHFLNXNDCPISI-QDPGVEIFSA-N 1 0 477.605 4.056 50 0 JIAARO COc1ccc(C[N@@H+]2CCC[C@@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)c(C)c1C ZINC000012001367 555882315 /nfs/dbraw/zinc/88/23/15/555882315.db2.gz MDQRUYHVSNPQML-QHCPKHFHSA-N 1 0 450.627 4.048 50 0 JIAARO CC[C@H](COC)Nc1ncnc2sc(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)c(C)c21 ZINC000012004655 555883478 /nfs/dbraw/zinc/88/34/78/555883478.db2.gz SMGZGAMGCUWFIL-LJQANCHMSA-N 1 0 467.639 4.231 50 0 JIAARO Cc1ncc2c(c1CNC(=O)C[NH+]1CCCCC1)CCN(C(=O)c1ccc(-c3ccccc3)cc1)C2 ZINC000012051196 555896145 /nfs/dbraw/zinc/89/61/45/555896145.db2.gz IGJTZPVIXMNIOD-UHFFFAOYSA-N 1 0 482.628 4.358 50 0 JIAARO COc1ccc(C[NH+]2CCC3(C[C@H]3C(=O)N(C)CCOc3ccc(C)cc3)CC2)c(OC)c1 ZINC000012098592 555905351 /nfs/dbraw/zinc/90/53/51/555905351.db2.gz JIMQREDZCVIGPU-DEOSSOPVSA-N 1 0 452.595 4.152 50 0 JIAARO COc1ccc(C[NH+]2CCC3(C[C@@H]3C(=O)N(C)CCOc3ccc(C)cc3)CC2)c(OC)c1 ZINC000012098591 555905390 /nfs/dbraw/zinc/90/53/90/555905390.db2.gz JIMQREDZCVIGPU-XMMPIXPASA-N 1 0 452.595 4.152 50 0 JIAARO O=C(c1ccc(N2CCC([NH2+]Cc3cc(C(F)(F)F)ccc3F)CC2)cc1)N1CCC[C@H](CO)C1 ZINC000012099556 555907024 /nfs/dbraw/zinc/90/70/24/555907024.db2.gz ZHGJJFZTIIGZAI-SFHVURJKSA-N 1 0 493.545 4.448 50 0 JIAARO CCCCN(C)S(=O)(=O)c1ccc(C(=O)N(CC[NH+](C)C)c2nc3ccc(C)cc3s2)cc1 ZINC000012140787 555919336 /nfs/dbraw/zinc/91/93/36/555919336.db2.gz JGHUUOKRUOOJFH-UHFFFAOYSA-N 1 0 488.679 4.234 50 0 JIAARO CSCC[NH2+][C@H]1CCc2c(sc3ncn(Cc4cccc(C(F)(F)F)c4)c(=O)c23)C1 ZINC000012149804 555921953 /nfs/dbraw/zinc/92/19/53/555921953.db2.gz MIHJRXJPYHIGJH-HNNXBMFYSA-N 1 0 453.555 4.335 50 0 JIAARO O=C(CN1CCC[N@@H+](Cc2ccc(F)cc2)CC1)N1N=C(c2cccs2)C[C@@H]1c1ccco1 ZINC000022373855 555927226 /nfs/dbraw/zinc/92/72/26/555927226.db2.gz OCDUFVKBMAPLSZ-JOCHJYFZSA-N 1 0 466.582 4.366 50 0 JIAARO CC[NH+](CC)CCn1c2ccccc2nc1NC(=O)c1cnn2c1nc(C1CC1)cc2C(F)F ZINC000022579143 555939335 /nfs/dbraw/zinc/93/93/35/555939335.db2.gz KZKOSMTWQRAZIS-UHFFFAOYSA-N 1 0 467.524 4.488 50 0 JIAARO COC(=O)c1sc2nc(C[N@@H+]3CC[C@@H]4CCCC[C@H]4C3)ccc2c1NC(=O)c1cc(C)nn1C ZINC000012242979 555946078 /nfs/dbraw/zinc/94/60/78/555946078.db2.gz ADYRXZPKKOYGKD-IRXDYDNUSA-N 1 0 481.622 4.389 50 0 JIAARO COc1ccc(-c2noc(NCCC[NH+]3CCN(c4cc(Cl)ccc4C)CC3)n2)cc1OC ZINC000015680996 555949970 /nfs/dbraw/zinc/94/99/70/555949970.db2.gz KYJDRKQFLKRKOA-UHFFFAOYSA-N 1 0 471.989 4.340 50 0 JIAARO Clc1ccc(-c2nn(Cc3ccccc3)cc2CN2CCN(CC[NH+]3CCCC3)CC2)cc1 ZINC000022918859 555972888 /nfs/dbraw/zinc/97/28/88/555972888.db2.gz VBHZLLLJTMFEEK-UHFFFAOYSA-N 1 0 464.057 4.465 50 0 JIAARO CC[NH+]1CCN(CCCNC(=O)[C@H](C)n2nc(-c3ccccc3)c3cc(Cl)ccc32)CC1 ZINC000022923792 555976248 /nfs/dbraw/zinc/97/62/48/555976248.db2.gz PWVJSYOZPMZUSF-IBGZPJMESA-N 1 0 454.018 4.062 50 0 JIAARO Cc1ccc(Cl)cc1N1CC[NH+](CCCNC(=O)c2noc3c2CCc2sccc2-3)CC1 ZINC000015733273 555978410 /nfs/dbraw/zinc/97/84/10/555978410.db2.gz DBRIBLHZQXNOLF-UHFFFAOYSA-N 1 0 471.026 4.406 50 0 JIAARO Cc1cc2c(cc1S(=O)(=O)NCC1CC[NH+](Cc3ccc(F)cc3)CC1)[nH]c1c2C(=O)CCC1 ZINC000015733820 555979575 /nfs/dbraw/zinc/97/95/75/555979575.db2.gz DUKNOBUMWKGQEE-UHFFFAOYSA-N 1 0 483.609 4.325 50 0 JIAARO CC[C@H](C)[N@H+](CCNC(=O)C1CCN(c2nc3cccnc3s2)CC1)Cc1cccs1 ZINC000015770316 555988779 /nfs/dbraw/zinc/98/87/79/555988779.db2.gz SJWOMYPDKLMYKP-KRWDZBQOSA-N 1 0 457.669 4.386 50 0 JIAARO Cc1ccc(C[NH+]2CCC(CNC(=O)[C@H]3CCCN(c4nc5cccnc5s4)C3)CC2)cc1 ZINC000015770436 555988794 /nfs/dbraw/zinc/98/87/94/555988794.db2.gz DEJSQPYGRWIWCT-QFIPXVFZSA-N 1 0 463.651 4.245 50 0 JIAARO CCOC(=O)c1nc2ccccc2c(NCCC[NH+]2CCN(c3cc(Cl)ccc3C)CC2)n1 ZINC000015784072 556002766 /nfs/dbraw/zinc/00/27/66/556002766.db2.gz CVRNWWQGCHRTGV-UHFFFAOYSA-N 1 0 468.001 4.393 50 0 JIAARO CSc1nc2nc(C)c(CCC(=O)NC[C@@H](c3ccccc3Cl)[NH+]3CCCC3)c(C)n2n1 ZINC000023174881 556026867 /nfs/dbraw/zinc/02/68/67/556026867.db2.gz MUOYBOQNAJYQRJ-FQEVSTJZSA-N 1 0 473.046 4.002 50 0 JIAARO COc1cccc([C@@H](CNC(=O)[C@@H](NC(=O)c2ccc(Cl)cc2Cl)C(C)C)[NH+](C)C)c1 ZINC000023236781 556033071 /nfs/dbraw/zinc/03/30/71/556033071.db2.gz BWEZXIWVBXTWAD-RTWAWAEBSA-N 1 0 466.409 4.176 50 0 JIAARO COc1ccc2cc(C(=O)N3CCC([C@@H](C)C(=O)N4CC[NH+](C5CCCCC5)CC4)CC3)[nH]c2c1 ZINC000015868614 556045659 /nfs/dbraw/zinc/04/56/59/556045659.db2.gz QDNSHAOTQZIMKT-HXUWFJFHSA-N 1 0 480.653 4.142 50 0 JIAARO Cc1cc(C)cc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CC[N@@H+](Cc2cccc(C)n2)CC3)c1 ZINC000023340436 556047739 /nfs/dbraw/zinc/04/77/39/556047739.db2.gz UCEQJTKYUAECDX-DEOSSOPVSA-N 1 0 460.626 4.174 50 0 JIAARO O=C(Nc1cccc(N2CCC([NH2+]CCN3CC[C@H](c4ccccc4)C3)CC2)c1)c1cccnc1 ZINC000023359900 556048872 /nfs/dbraw/zinc/04/88/72/556048872.db2.gz MKRPCQBZRKTOBP-VWLOTQADSA-N 1 0 469.633 4.382 50 0 JIAARO Cc1oc(-c2ccccc2Cl)nc1C[S@](=O)CC(=O)NCCC[N@H+]1C[C@H](C)C[C@H](C)C1 ZINC000015944393 556080967 /nfs/dbraw/zinc/08/09/67/556080967.db2.gz IOZHOTFCFNTCRJ-WORKWWTESA-N 1 0 466.047 4.036 50 0 JIAARO COc1ccc(OC)c(NC(=O)[C@@H]2C[C@@H](C(C)C)[NH2+][C@@]23C(=O)Nc2c3cc(C)cc2Cl)c1 ZINC000015971843 556096943 /nfs/dbraw/zinc/09/69/43/556096943.db2.gz XDHHNXATEBSGJO-READRUSDSA-N 1 0 457.958 4.086 50 0 JIAARO CCc1ccc([C@H]([NH2+]CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2cccs2)cc1 ZINC000012943211 556155880 /nfs/dbraw/zinc/15/58/80/556155880.db2.gz OOIIWFUYAHHJOI-VWLOTQADSA-N 1 0 460.603 4.426 50 0 JIAARO C[NH+](C)[C@H](CNC(=O)c1ccccc1SCC(=O)Nc1ccc2c(c1)OCO2)c1cccc(F)c1 ZINC000012971984 556163739 /nfs/dbraw/zinc/16/37/39/556163739.db2.gz UUAYUSINEZVJCM-OAQYLSRUSA-N 1 0 495.576 4.318 50 0 JIAARO C[C@H]1CCC[C@H](C)N1C(=O)COc1ccc(C(=O)NCc2ccccc2C[NH+]2CCCC2)cc1 ZINC000012983171 556176350 /nfs/dbraw/zinc/17/63/50/556176350.db2.gz RWUCTUGUFHDQJO-VXKWHMMOSA-N 1 0 463.622 4.381 50 0 JIAARO COc1ccc(Cn2c(C)cc(O)c([C@@H](c3ccccc3)[NH+]3CCN(c4ccccn4)CC3)c2=O)cc1 ZINC000016993468 556197717 /nfs/dbraw/zinc/19/77/17/556197717.db2.gz MQMGXGAMHBDRSE-GDLZYMKVSA-N 1 0 496.611 4.226 50 0 JIAARO CCN(CC)S(=O)(=O)c1cccc(NC(=O)C[NH2+][C@@H](C)c2cccc(C(F)(F)F)c2)c1 ZINC000013068921 556265326 /nfs/dbraw/zinc/26/53/26/556265326.db2.gz MNDRIYOEALENQP-HNNXBMFYSA-N 1 0 457.518 4.025 50 0 JIAARO COc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)N3CCC[C@@H](C)C3)c2)[NH+]2CCCCC2)cc1 ZINC000013073291 556272828 /nfs/dbraw/zinc/27/28/28/556272828.db2.gz SDUWTQOIJWANBQ-QFQXNSOFSA-N 1 0 499.677 4.073 50 0 JIAARO COc1ccc(-n2ccc(=O)c(C(=O)NC[C@@H](c3ccc(C(C)(C)C)cc3)[NH+]3CCCC3)n2)cc1 ZINC000028292790 556329223 /nfs/dbraw/zinc/32/92/23/556329223.db2.gz UQBYMDLYEQWUSY-DEOSSOPVSA-N 1 0 474.605 4.106 50 0 JIAARO Cc1ccccc1-c1cccc(C[N@H+]2CCc3nnc([C@@H](C)NC(=O)c4ccco4)n3CC2)c1 ZINC000019299853 556338896 /nfs/dbraw/zinc/33/88/96/556338896.db2.gz WHDAHFNAHJSWLM-HXUWFJFHSA-N 1 0 455.562 4.396 50 0 JIAARO CC(C)C[C@H](C(=O)NCc1ccccc1-c1ccc(C[NH+](C)C)cc1)N1C(=O)[C@@H]2CC=CC[C@@H]2C1=O ZINC000031077682 556392069 /nfs/dbraw/zinc/39/20/69/556392069.db2.gz GXGXBLUBIPOBBX-KWXIBIRDSA-N 1 0 487.644 4.397 50 0 JIAARO CCOc1cc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCC[NH+](C)C)ccc1O ZINC000032623139 556452968 /nfs/dbraw/zinc/45/29/68/556452968.db2.gz YEGRNOPYNITXJI-NRFANRHFSA-N 1 0 456.926 4.048 50 0 JIAARO COc1ccccc1[C@H](CNC(=O)c1cnn(-c2ccc(C(F)(F)F)cn2)c1C)[NH+]1CCCC1 ZINC000032902434 556529487 /nfs/dbraw/zinc/52/94/87/556529487.db2.gz HNKQFJYDWQCUFI-FQEVSTJZSA-N 1 0 473.499 4.170 50 0 JIAARO Cc1cccc(N2CC[N@@H+](CCCNC(=O)c3noc4c3COc3ccc(C)cc3-4)C[C@@H]2C)c1 ZINC000032920489 556540855 /nfs/dbraw/zinc/54/08/55/556540855.db2.gz ITQMSZKJEKNEDI-FQEVSTJZSA-N 1 0 460.578 4.181 50 0 JIAARO O=C(c1cccc(F)c1F)N1CCOc2ccc(C[NH+]3CCC(Oc4cccnc4)CC3)cc2C1 ZINC000012079806 562959153 /nfs/dbraw/zinc/95/91/53/562959153.db2.gz URKSXTCJYDMYIH-UHFFFAOYSA-N 1 0 479.527 4.438 50 0 JIAARO CCOC(=O)N1CCN(c2nc3cc4c(cc3cc2C[NH2+]Cc2cccs2)CCC4)CC1 ZINC000055224862 569591219 /nfs/dbraw/zinc/59/12/19/569591219.db2.gz FKHHWIKTRJZHNK-UHFFFAOYSA-N 1 0 450.608 4.353 50 0 JIAARO COC(=O)c1ccc(N2CC[NH+](Cc3ccccc3)CC2)c(NC(=O)c2cccc(C)c2OC)c1 ZINC000057222832 569594745 /nfs/dbraw/zinc/59/47/45/569594745.db2.gz QKXNBGCIPBOBCP-UHFFFAOYSA-N 1 0 473.573 4.365 50 0 JIAARO CCn1c2ccc(C(=O)Nc3ccc(N4CC[NH+](Cc5ccccc5)CC4)cc3)cc2nc(C)c1=O ZINC000057273882 569595503 /nfs/dbraw/zinc/59/55/03/569595503.db2.gz KUEFAVMVAGIDGG-UHFFFAOYSA-N 1 0 481.600 4.299 50 0 JIAARO CN1c2ccccc2[C@@]2(C1=O)[C@H](C(=O)Nc1c(F)cc(F)cc1Br)C[C@H]1CCC[N@@H+]12 ZINC000063552074 569615544 /nfs/dbraw/zinc/61/55/44/569615544.db2.gz HWMDVCMUKMUZBX-OXDBHQQFSA-N 1 0 476.321 4.022 50 0 biogenic JIAARO CC[NH+](CC)CC1CCN(c2ncccc2NC(=O)Nc2cc(OC)c(OC)c(OC)c2)CC1 ZINC000033009154 569615995 /nfs/dbraw/zinc/61/59/95/569615995.db2.gz DJGXDOYOBMUFIS-UHFFFAOYSA-N 1 0 471.602 4.310 50 0 JIAARO Cc1nnc(C(=O)Nc2ccc(C(=O)NCCC[NH+]3CCC(Cc4ccccc4)CC3)cc2)s1 ZINC000033011072 569616991 /nfs/dbraw/zinc/61/69/91/569616991.db2.gz TYRBLFPSAMNTSQ-UHFFFAOYSA-N 1 0 477.634 4.173 50 0 JIAARO O=C(CSc1nnc(C(=O)Nc2ccc(Cl)cc2)s1)N1CC[NH+](C2CCCCC2)CC1 ZINC000033011512 569617021 /nfs/dbraw/zinc/61/70/21/569617021.db2.gz ZVICBLZTXCNBRW-UHFFFAOYSA-N 1 0 480.059 4.013 50 0 JIAARO Cc1sc(-c2nc(-c3cccc(F)c3)no2)cc1S(=O)(=O)NCCC[N@H+]1CCC[C@@H](C)C1 ZINC000064450534 569617165 /nfs/dbraw/zinc/61/71/65/569617165.db2.gz MLUMOOKOXVBLFL-OAHLLOKOSA-N 1 0 478.615 4.313 50 0 JIAARO Cc1cc(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)nc(NC2CCCCC2)[nH+]1 ZINC000064814580 569632349 /nfs/dbraw/zinc/63/23/49/569632349.db2.gz KOSDQYKKAJBDFM-UHFFFAOYSA-N 1 0 484.453 4.347 50 0 JIAARO CCn1c2c(C(=O)Nc3ccc(Cl)cc3C)cnn2c(=O)c2c1CC[N@H+](Cc1ccccc1)C2 ZINC000064835893 569636530 /nfs/dbraw/zinc/63/65/30/569636530.db2.gz CXKSKCBFVQLXJI-UHFFFAOYSA-N 1 0 475.980 4.288 50 0 JIAARO COc1ccc(CN(C(=O)c2cccc(F)c2)c2ccc(CC(=O)NCC[NH+]3CCCC3)cc2)cc1 ZINC000034679664 569642799 /nfs/dbraw/zinc/64/27/99/569642799.db2.gz VOMFMBODAMRBES-UHFFFAOYSA-N 1 0 489.591 4.436 50 0 JIAARO CC[C@H](Oc1ccc2c(c1)[C@H](c1ccc(C)cc1)N(C(=O)C1CC1)CC2)C(=O)NCC[NH+]1CCCC1 ZINC000034686388 569645363 /nfs/dbraw/zinc/64/53/63/569645363.db2.gz ZZCOEWVEUKAGDD-NSOVKSMOSA-N 1 0 489.660 4.249 50 0 JIAARO CC[C@@H](Oc1ccc2c(c1)[C@@H](c1ccc(C)cc1)N(C(=O)C1CC1)CC2)C(=O)NCC[NH+]1CCCC1 ZINC000034686391 569645376 /nfs/dbraw/zinc/64/53/76/569645376.db2.gz ZZCOEWVEUKAGDD-VSGBNLITSA-N 1 0 489.660 4.249 50 0 JIAARO Cc1ccc(C(=O)NCC[N@H+](CCc2ccccc2)Cc2ccco2)cc1-n1nnc2cccnc21 ZINC000064925675 569646594 /nfs/dbraw/zinc/64/65/94/569646594.db2.gz ZQPIMSULQHCFEP-UHFFFAOYSA-N 1 0 480.572 4.192 50 0 JIAARO CC[N@H+](CCNC(=O)[C@H]1CCCN(c2ncc(-c3ccc(F)cc3)cn2)C1)Cc1ccccc1 ZINC000065023189 569649801 /nfs/dbraw/zinc/64/98/01/569649801.db2.gz JJEFYGHMSKQLNG-QHCPKHFHSA-N 1 0 461.585 4.137 50 0 JIAARO C[N@H+](CCCNC(=O)[C@@H]1CCCN(c2ncc(-c3cccc(F)c3)cn2)C1)Cc1ccccc1 ZINC000065023501 569649806 /nfs/dbraw/zinc/64/98/06/569649806.db2.gz LIQRXFVKWIKUQL-HSZRJFAPSA-N 1 0 461.585 4.137 50 0 JIAARO COCCN(C[C@@H]1C[N@H+](Cc2ccc(OC)cc2)C[C@@H]1c1cccc(OC)c1)C(=O)C(C)C ZINC000034740360 569655413 /nfs/dbraw/zinc/65/54/13/569655413.db2.gz BHHHPAUYIRRGFC-JYFHCDHNSA-N 1 0 454.611 4.050 50 0 JIAARO COc1ccc(-c2cn3c(CC(=O)N4CC[NH+](C5CCCCC5)CC4)csc3n2)cc1OC ZINC000065079477 569659354 /nfs/dbraw/zinc/65/93/54/569659354.db2.gz SZEUAJHFJRFKAV-UHFFFAOYSA-N 1 0 468.623 4.099 50 0 JIAARO CCCCCC(=O)N1CCN(C(=O)CC[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CC1 ZINC000034830467 569663821 /nfs/dbraw/zinc/66/38/21/569663821.db2.gz WQTQKVOSDPBTKQ-AREMUKBSSA-N 1 0 471.642 4.476 50 0 JIAARO CC[NH+]1CCN(c2c(CN(C(=O)Cc3ccccc3)C(C)C)c(C)nn2-c2cccc(F)c2)CC1 ZINC000034831290 569664160 /nfs/dbraw/zinc/66/41/60/569664160.db2.gz WZFHAAWYGBOZJD-UHFFFAOYSA-N 1 0 477.628 4.441 50 0 JIAARO CCCNc1cc(N2CCC(CCC(=O)NC3CC[NH+](Cc4ccccc4)CC3)CC2)ncn1 ZINC000065274230 569670116 /nfs/dbraw/zinc/67/01/16/569670116.db2.gz UJHXLLOBCPOJMC-UHFFFAOYSA-N 1 0 464.658 4.076 50 0 JIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)[C@@H]1COC2(CCCCC2)N1C(=O)c1cccc(F)c1 ZINC000034920790 569672221 /nfs/dbraw/zinc/67/22/21/569672221.db2.gz XNPXINWANUDAQE-VWLOTQADSA-N 1 0 479.596 4.108 50 0 JIAARO C[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)[N@@H+]1CCC[C@H](c2nc3ccccc3s2)C1 ZINC000035268871 569679124 /nfs/dbraw/zinc/67/91/24/569679124.db2.gz SCTFLBFPFHWYDX-MOPGFXCFSA-N 1 0 450.608 4.340 50 0 JIAARO COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](Cc3ccccc3)[NH2+][C@]23C(=O)Nc2ccc(C)cc23)c1 ZINC000035365945 569682637 /nfs/dbraw/zinc/68/26/37/569682637.db2.gz UOALODIRBVRVNZ-AZCYMXHYSA-N 1 0 471.557 4.019 50 0 biogenic JIAARO COc1ccc(OC)c(NC(=O)CSC2=NC3(CC[NH+](C)CC3)N=C2c2ccc(C)cc2)c1 ZINC000035372915 569683451 /nfs/dbraw/zinc/68/34/51/569683451.db2.gz YMPDFZCDJVZLKC-UHFFFAOYSA-N 1 0 466.607 4.007 50 0 JIAARO Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(c2cc(C)[nH+]c(N3CCCCC3)n2)CC1 ZINC000067603380 569688709 /nfs/dbraw/zinc/68/87/09/569688709.db2.gz LHKZDPVQCDSAJH-UHFFFAOYSA-N 1 0 481.000 4.355 50 0 JIAARO O=S(=O)(c1ccc(-c2nnc(C3CCCC3)o2)s1)N1CCC([NH+]2CCCCC2)CC1 ZINC000035422179 569692571 /nfs/dbraw/zinc/69/25/71/569692571.db2.gz SKJPCLSNXOCOHD-UHFFFAOYSA-N 1 0 450.630 4.095 50 0 JIAARO Cc1ccccc1Cn1c(C[NH+]2CCC(C(=O)NCCc3c[nH]cn3)CC2)cc2ccccc21 ZINC000035451460 569696951 /nfs/dbraw/zinc/69/69/51/569696951.db2.gz JJRFDNOFBDPLGA-UHFFFAOYSA-N 1 0 455.606 4.292 50 0 JIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)[C@@H]1CCCN(c2ncc(-c3ccc(F)cc3)cn2)C1 ZINC000035455091 569697641 /nfs/dbraw/zinc/69/76/41/569697641.db2.gz GCGJZXPYUYBBSG-HSZRJFAPSA-N 1 0 473.596 4.280 50 0 JIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)[C@H]1CCCN(c2ncc(-c3ccccc3)cn2)C1 ZINC000035455198 569697647 /nfs/dbraw/zinc/69/76/47/569697647.db2.gz AIIWNLHCYILBLL-DEOSSOPVSA-N 1 0 455.606 4.141 50 0 JIAARO CC(C)CCOc1ccc(CN(CC(C)(C)[NH+](C)C)C(=O)c2cccc(S(C)(=O)=O)c2)cc1 ZINC000072272110 569701380 /nfs/dbraw/zinc/70/13/80/569701380.db2.gz OIHFZGVOWLBLDY-UHFFFAOYSA-N 1 0 474.667 4.498 50 0 JIAARO Cc1ccc(C[NH+]2CCN(c3ccc(NC(=O)C4CCC4)cc3C(=O)N3CCCC3)CC2)cc1 ZINC000036001673 569746029 /nfs/dbraw/zinc/74/60/29/569746029.db2.gz GVAKCWYOPKWRSO-UHFFFAOYSA-N 1 0 460.622 4.292 50 0 JIAARO Cc1nc(-c2ccccc2)nc(N2CC[NH+](C[C@H](O)COC(C)C)CC2)c1Cc1ccccc1F ZINC000036340388 569763848 /nfs/dbraw/zinc/76/38/48/569763848.db2.gz UEGUJRDKEIGINT-DEOSSOPVSA-N 1 0 478.612 4.090 50 0 JIAARO CC[C@@H](C)[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F)C[C@H](O)CN1CCOCC1 ZINC000036342020 569765011 /nfs/dbraw/zinc/76/50/11/569765011.db2.gz TUKSJYNWNQFHFY-ZJSXRUAMSA-N 1 0 496.627 4.406 50 0 JIAARO COc1ccccc1[C@H](CNC(=O)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)[NH+]1CCCC1 ZINC000036755324 569780527 /nfs/dbraw/zinc/78/05/27/569780527.db2.gz KEMPQGDIJDOCST-WJKGUPJFSA-N 1 0 479.665 4.156 50 0 JIAARO COCC(=O)N(CC(C)C)C[C@@H]1C[N@H+](Cc2ccc(F)c(F)c2)C[C@@H]1c1cccc(OC)c1 ZINC000037276312 569782224 /nfs/dbraw/zinc/78/22/24/569782224.db2.gz NWQJAMHPFZQESU-JTHBVZDNSA-N 1 0 460.565 4.320 50 0 JIAARO COc1ccc(-n2nc3nc(NCC[NH+]4CCCC4)nc(-c4cccc(Cl)c4)c3c2N)cc1 ZINC000037359019 569783749 /nfs/dbraw/zinc/78/37/49/569783749.db2.gz ZTPZQENYCLOLRQ-UHFFFAOYSA-N 1 0 463.973 4.234 50 0 JIAARO CC[NH+]1CCN([C@@H](c2cccc(Cl)c2)c2c(O)cc(C)n(Cc3ccccc3)c2=O)CC1 ZINC000038545794 569802526 /nfs/dbraw/zinc/80/25/26/569802526.db2.gz OQROXRHYXIZMSD-VWLOTQADSA-N 1 0 451.998 4.291 50 0 JIAARO Cc1ccc(-n2cnnc2SCC(=O)NC[C@@H](C(C)C)[NH+]2CCC(C)CC2)cc1Cl ZINC000040090777 569816139 /nfs/dbraw/zinc/81/61/39/569816139.db2.gz DEUSQRHYZXGOBJ-FQEVSTJZSA-N 1 0 450.052 4.194 50 0 JIAARO CCOc1ccc(C(=O)NCC(=O)Nc2ccc(C[NH+]3CCCCCC3)cc2)cc1OCC ZINC000040156137 569821191 /nfs/dbraw/zinc/82/11/91/569821191.db2.gz UYVFAYUMAFVBGM-UHFFFAOYSA-N 1 0 453.583 4.229 50 0 JIAARO C[C@H]1CCCC[N@@H+]1CCCNC(=O)c1csc(NC(=O)c2cccc(C(F)(F)F)c2)n1 ZINC000040355571 569823995 /nfs/dbraw/zinc/82/39/95/569823995.db2.gz HCPQJJMJAIAVFL-AWEZNQCLSA-N 1 0 454.518 4.409 50 0 JIAARO CCC1=C(C(=O)OC)[C@H](c2ccc(C)cc2C)N2C(CC(=O)NCC[C@H]3CCC[N@@H+]3C)=CSC2=N1 ZINC000102941145 569829583 /nfs/dbraw/zinc/82/95/83/569829583.db2.gz UWNIQFODGGRYET-CLOONOSVSA-N 1 0 496.677 4.432 50 0 JIAARO CCC[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(OC)c1)[C@H](C)C(C)(C)O ZINC000105004589 569849961 /nfs/dbraw/zinc/84/99/61/569849961.db2.gz HGWLTWCWVLWPHR-GCJKJVERSA-N 1 0 460.640 4.133 50 0 JIAARO CC[C@@H](C)[N@@H+](Cc1c(-c2ccccc2F)noc1N1CCOCC1)C[C@@H](O)COCc1ccccc1 ZINC000169679125 569869524 /nfs/dbraw/zinc/86/95/24/569869524.db2.gz WRZUQQAWDOLPEO-FYYLOGMGSA-N 1 0 497.611 4.496 50 0 JIAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)C[C@@H](O)COC(C)C ZINC000169681989 569871008 /nfs/dbraw/zinc/87/10/08/569871008.db2.gz GEKJOAXKPIGCTB-ISKFKSNPSA-N 1 0 488.694 4.368 50 0 JIAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@H]1c1cccs1 ZINC000245236587 570057122 /nfs/dbraw/zinc/05/71/22/570057122.db2.gz UNMKVPWXRYEYRT-XYHYBEPMSA-N 1 0 499.677 4.447 50 0 JIAARO C[C@@H](C(=O)NCC[N@@H+]1CCCC[C@H]1C)C1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1 ZINC000245238142 570057403 /nfs/dbraw/zinc/05/74/03/570057403.db2.gz YFVNZYNFFOSIJQ-QZTJIDSGSA-N 1 0 459.034 4.300 50 0 JIAARO CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1)C[C@H]1CCCO1 ZINC000245280387 570061931 /nfs/dbraw/zinc/06/19/31/570061931.db2.gz OTYXDKPKHYRVPC-RCZVLFRGSA-N 1 0 495.620 4.266 50 0 JIAARO CCC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1OC)CC1CC1 ZINC000245281307 570062317 /nfs/dbraw/zinc/06/23/17/570062317.db2.gz XDSBKHXICBHPKC-RBBKRZOGSA-N 1 0 472.651 4.135 50 0 JIAARO CC(C)n1c(C[N@@H+]2CCC[C@@H](C(=O)N3CCN(Cc4ccccc4)CC3)C2)nc2ccccc21 ZINC000247970334 570071962 /nfs/dbraw/zinc/07/19/62/570071962.db2.gz DBOMQVCBRRHQMK-XMMPIXPASA-N 1 0 459.638 4.174 50 0 JIAARO CCN(C)C(=O)[C@H]1CCC[N@H+](Cc2nc3ccccc3n2-c2cccc(Br)c2)C1 ZINC000247978874 570072097 /nfs/dbraw/zinc/07/20/97/570072097.db2.gz JBUPGLULESZTOH-KRWDZBQOSA-N 1 0 455.400 4.478 50 0 JIAARO CCOC[C@@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1)C[C@H]1CCCO1 ZINC000247999506 570072387 /nfs/dbraw/zinc/07/23/87/570072387.db2.gz FCFRNKZVMGFGJH-UKILVPOCSA-N 1 0 465.594 4.351 50 0 JIAARO Cn1c2ccccc2nc1C[N@@H+]1CCC[C@H](C(=O)N2CCN(c3ccccc3C(F)(F)F)CC2)C1 ZINC000248093043 570073979 /nfs/dbraw/zinc/07/39/79/570073979.db2.gz WJWZKVIZRNNVMB-IBGZPJMESA-N 1 0 485.554 4.153 50 0 JIAARO CC[C@H](C)[N@H+](CCNC(=O)[C@H](CC)n1c2ccccc2c2nc(=O)cc(C)n21)C1CCCCC1 ZINC000251954035 570079647 /nfs/dbraw/zinc/07/96/47/570079647.db2.gz UUWVEWGVCGHKCK-CVDCTZTESA-N 1 0 465.642 4.458 50 0 JIAARO COc1ccc2c3c1O[C@H]1[C@]34CC[N@@H+](C)[C@H](C2)[C@]42C=C[C@@]1(OC)c1c(OC)c3ccccc3c(OC)c12 ZINC000252486265 570081768 /nfs/dbraw/zinc/08/17/68/570081768.db2.gz HKMCCKFPXKMVNJ-HLMUJESESA-N 1 0 497.591 4.488 50 0 JIAARO COc1ccc2c3c1O[C@@H]1[C@]34CC[N@@H+](C)[C@H](C2)[C@]42C=C[C@@]1(OC)c1c(OC)c3ccccc3c(OC)c12 ZINC000252486268 570081861 /nfs/dbraw/zinc/08/18/61/570081861.db2.gz HKMCCKFPXKMVNJ-TYKZQMRWSA-N 1 0 497.591 4.488 50 0 JIAARO Cn1c2ccccc2nc1C[N@@H+]1CCC[C@H](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1 ZINC000253612889 570104762 /nfs/dbraw/zinc/10/47/62/570104762.db2.gz IKQBXIQXBKXZQZ-IBGZPJMESA-N 1 0 485.554 4.153 50 0 JIAARO O=C(OCc1ccccc1)C1[C@@H](c2c[nH]c3ccccc32)[C@@H](C(=O)OCc2ccccc2)O[N+]1=O ZINC000001234745 194077910 /nfs/dbraw/zinc/07/79/10/194077910.db2.gz SHWDCEJAWMZCSA-NOZRDPDXSA-N 1 0 470.481 4.003 50 0 aggregator JIAARO CC[NH+](CC)CCn1c(SCC(=O)N2CCC(C)CC2)nc2c3ccccc3sc2c1=O ZINC000002961779 194181988 /nfs/dbraw/zinc/18/19/88/194181988.db2.gz ZERNDDCXOBKWQO-UHFFFAOYSA-N 1 0 472.680 4.304 50 0 JIAARO COc1cc(C[NH2+]C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)cc(Br)c1OCC(N)=O ZINC000004489428 194391134 /nfs/dbraw/zinc/39/11/34/194391134.db2.gz CBKYCRPTIMXRJK-UBWJNLJSSA-N 1 0 451.405 4.160 50 0 JIAARO Cn1nc(C(=O)NCC2CC[NH+](CCc3ccc(F)cc3)CC2)c2c1-c1ccsc1CC2 ZINC000009687687 194892457 /nfs/dbraw/zinc/89/24/57/194892457.db2.gz LBVNKEQXHQGLBO-UHFFFAOYSA-N 1 0 452.599 4.071 50 0 JIAARO CC[NH+](CC)CCCn1c(SCc2nc3sc4c(c3c(=O)[nH]2)CCC4)nc2ccccc2c1=O ZINC000009957161 195037102 /nfs/dbraw/zinc/03/71/02/195037102.db2.gz MRCOABUNKAJNHB-UHFFFAOYSA-N 1 0 495.674 4.207 50 0 JIAARO CC[NH+](CC)Cc1ccc(CNC(=O)NCC(=O)Nc2ccc(Br)cc2C)cc1 ZINC000012740230 195100871 /nfs/dbraw/zinc/10/08/71/195100871.db2.gz DOOYRWMZMSHTJF-UHFFFAOYSA-N 1 0 461.404 4.037 50 0 JIAARO COc1cccc([C@H](CNC(=O)[C@H](NC(=O)c2ccccc2Cl)C(C)C)[NH+]2CCCC2)c1 ZINC000012773151 195118897 /nfs/dbraw/zinc/11/88/97/195118897.db2.gz QGIXOLRKUIKOQO-XZOQPEGZSA-N 1 0 458.002 4.056 50 0 JIAARO COc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)Nc3ccccc3F)c2)[NH+]2CCCC2)cc1 ZINC000012791778 195132713 /nfs/dbraw/zinc/13/27/13/195132713.db2.gz WDMFRWQHUWRUSW-VWLOTQADSA-N 1 0 497.592 4.202 50 0 JIAARO COc1ccccc1[C@@H](CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1)[NH+]1CCCC1 ZINC000012801484 195139325 /nfs/dbraw/zinc/13/93/25/195139325.db2.gz KBWKFPRRCOSCMK-XZOQPEGZSA-N 1 0 477.630 4.051 50 0 JIAARO CCCn1c(CN2CC[NH+](CC)CC2)nc2cc(NC(=O)COc3ccccc3Cl)ccc21 ZINC000020678010 195203010 /nfs/dbraw/zinc/20/30/10/195203010.db2.gz HKCMWVKMXVJJKJ-UHFFFAOYSA-N 1 0 470.017 4.255 50 0 JIAARO CCCn1c(CN2CC[NH+](CC)CC2)nc2cc(NC(=O)COc3ccc(Cl)cc3)ccc21 ZINC000020678078 195203102 /nfs/dbraw/zinc/20/31/02/195203102.db2.gz ZPPTWFYFXBIOQS-UHFFFAOYSA-N 1 0 470.017 4.255 50 0 JIAARO CCOc1ccc(-n2nc(C(=O)NCCC[N@@H+]3CCCC[C@@H]3CC)c3ccccc3c2=O)cc1 ZINC000020804872 195228285 /nfs/dbraw/zinc/22/82/85/195228285.db2.gz UTKRCCFJSKAJBK-FQEVSTJZSA-N 1 0 462.594 4.169 50 0 JIAARO COc1ccc(-c2nc(CSCC(=O)N3CC[NH+](C4CCCCC4)CC3)c(C)o2)cc1OC ZINC000020737055 195213408 /nfs/dbraw/zinc/21/34/08/195213408.db2.gz RTFGYBAMFJVGHJ-UHFFFAOYSA-N 1 0 473.639 4.377 50 0 JIAARO CCOC(=O)c1cc(-c2ccc(F)cc2)n(CC(=O)N2CC[NH+](C3CCCCC3)CC2)c1C ZINC000020761032 195217842 /nfs/dbraw/zinc/21/78/42/195217842.db2.gz PVPPSELXWFHENF-UHFFFAOYSA-N 1 0 455.574 4.256 50 0 JIAARO COC(=O)c1ccc(Cl)cc1NC(=O)NCc1c2c(sc1-n1cccc1)C[N@@H+](C)CC2 ZINC000020927300 195249365 /nfs/dbraw/zinc/24/93/65/195249365.db2.gz NZZHQDMBMXHBKP-UHFFFAOYSA-N 1 0 458.971 4.288 50 0 JIAARO CC(C)[N@H+](CCCNC(=O)c1cn2c3c(ccc(Cl)c3c1=O)OCC2)Cc1ccccc1 ZINC000020927024 195249388 /nfs/dbraw/zinc/24/93/88/195249388.db2.gz XBGWSXLVVCFWMR-UHFFFAOYSA-N 1 0 453.970 4.078 50 0 JIAARO O=c1c2c(ncn1CCc1ccccn1)sc1c2CC[C@@H]([NH2+]Cc2c(F)cccc2F)C1 ZINC000020992114 195262491 /nfs/dbraw/zinc/26/24/91/195262491.db2.gz ADTMTUFYOFRRHL-MRXNPFEDSA-N 1 0 452.530 4.021 50 0 JIAARO CC[NH+](CC)CCCN1C(=O)c2cc3sccc3n2C[C@]1(C)C(=O)NC1CCCCCC1 ZINC000021525994 195304653 /nfs/dbraw/zinc/30/46/53/195304653.db2.gz SOMMZAPHZGHTDQ-RUZDIDTESA-N 1 0 458.672 4.488 50 0 JIAARO CC(C)[N@@H+]1CC[C@@H](CNc2nc(CN3CCOCC3)nc3scc(-c4ccccc4)c32)C1 ZINC000058175581 195371805 /nfs/dbraw/zinc/37/18/05/195371805.db2.gz PUXCGMNRXGRGPF-IBGZPJMESA-N 1 0 451.640 4.333 50 0 JIAARO C[C@H]1CCCC[N@@H+]1Cc1ccccc1CNC(=O)c1ccc(Cl)c(NS(C)(=O)=O)c1 ZINC000058225890 195374504 /nfs/dbraw/zinc/37/45/04/195374504.db2.gz SNEDMPUEDOXHNV-INIZCTEOSA-N 1 0 450.004 4.016 50 0 JIAARO CC[NH+](CC)CCn1ccc2cc(NC(=O)CCCn3c(C)nc4ccccc4c3=O)ccc21 ZINC000058245324 195374896 /nfs/dbraw/zinc/37/48/96/195374896.db2.gz HIQQIOMZBHIEHP-UHFFFAOYSA-N 1 0 459.594 4.420 50 0 JIAARO CC(C)CCN1C(=O)N(Cc2cccnc2)C(=O)C12CC[NH+](Cc1cn(C)c3ccccc13)CC2 ZINC000014754571 519653272 /nfs/dbraw/zinc/65/32/72/519653272.db2.gz UHULQHLJUGLJTD-UHFFFAOYSA-N 1 0 473.621 4.418 50 0 JIAARO CC(=O)Nc1ccc2nc(N3CCC(C(=O)NC4CC[NH+](Cc5ccccc5)CC4)CC3)cc(C)c2c1 ZINC000021704190 519735090 /nfs/dbraw/zinc/73/50/90/519735090.db2.gz BJMJYASDCPQKDZ-UHFFFAOYSA-N 1 0 499.659 4.499 50 0 JIAARO CC(C)COC[C@@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C(C)C ZINC000036309763 519755737 /nfs/dbraw/zinc/75/57/37/519755737.db2.gz YBYSYROXAQYCEK-URXFXBBRSA-N 1 0 492.657 4.136 50 0 JIAARO CCC[NH+]1CCN(CCCNC(=O)c2cccc([C@@H]3CCCN(C(=O)Nc4ccccc4)C3)c2)CC1 ZINC000033035812 519858242 /nfs/dbraw/zinc/85/82/42/519858242.db2.gz JXERTGFZHLFQLJ-AREMUKBSSA-N 1 0 491.680 4.246 50 0 JIAARO CCNC(=S)N(CC[NH+](C)C)Cc1c(-c2ccccc2)noc1N1CCc2ccccc2C1 ZINC000036249075 519902846 /nfs/dbraw/zinc/90/28/46/519902846.db2.gz OEPDQOYYQSWQJS-UHFFFAOYSA-N 1 0 463.651 4.162 50 0 JIAARO CCN(CC)C(=O)[C@H]1CCC[N@@H+](C2CCN(c3ccc(C(=O)NCc4ccccc4F)cc3)CC2)C1 ZINC000014980397 520537488 /nfs/dbraw/zinc/53/74/88/520537488.db2.gz QVIXZSKJKZALSO-DEOSSOPVSA-N 1 0 494.655 4.305 50 0 JIAARO CC[NH+](CC)CCCN1C(=O)c2ccc(-c3ccco3)n2C[C@@]1(C)C(=O)NC1CCCCC1 ZINC000021863232 520604957 /nfs/dbraw/zinc/60/49/57/520604957.db2.gz YBTROCGXCUWGPX-SANMLTNESA-N 1 0 454.615 4.143 50 0 JIAARO CCC[C@@]1(C2CC[NH+](Cc3cc4ccccc4s3)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O ZINC000014879021 520957309 /nfs/dbraw/zinc/95/73/09/520957309.db2.gz DUGKXMGDNBEHGY-CPJSRVTESA-N 1 0 455.624 4.383 50 0 JIAARO CC[N@H+](CCCNC(=O)[C@H]1CCCN(c2ccnc(-c3ccccc3)n2)C1)Cc1ccccc1 ZINC000064929156 521019580 /nfs/dbraw/zinc/01/95/80/521019580.db2.gz JJBACPHDDIICRC-VWLOTQADSA-N 1 0 457.622 4.388 50 0 JIAARO CCN(Cc1ccccc1)C(=O)c1cc(NC(=O)c2ccccc2Cl)cnc1N1CC[NH2+]CC1 ZINC000035514056 521368242 /nfs/dbraw/zinc/36/82/42/521368242.db2.gz VRSGCVGNZYFNKK-UHFFFAOYSA-N 1 0 477.996 4.059 50 0 JIAARO CCOC(=O)c1c(C)oc2nc(C)nc(NCCC[N@@H+]3CCN(c4cccc(C)c4)[C@H](C)C3)c21 ZINC000008597027 521401698 /nfs/dbraw/zinc/40/16/98/521401698.db2.gz HJEQOXJHRXWVMS-GOSISDBHSA-N 1 0 465.598 4.337 50 0 JIAARO CC[NH+]1CCN([C@@H](CNC(=O)c2cc(-c3ccc(Br)cc3)on2)c2ccccc2)CC1 ZINC000019796748 521691449 /nfs/dbraw/zinc/69/14/49/521691449.db2.gz MVCYETIHHVNOIA-QFIPXVFZSA-N 1 0 483.410 4.213 50 0 JIAARO C[NH+](C)CCNC(=O)c1ccc(Cn2c(SCc3ccc(F)cc3)nc3cccnc32)cc1 ZINC000008590290 521786703 /nfs/dbraw/zinc/78/67/03/521786703.db2.gz VTPUCYGATHZLSA-UHFFFAOYSA-N 1 0 463.582 4.202 50 0 JIAARO CC[C@@H](Sc1nc2sc3c(c2c(=O)n1CCC[NH+](C)C)CCCC3)C(=O)Nc1cc(C)on1 ZINC000021760887 523085946 /nfs/dbraw/zinc/08/59/46/523085946.db2.gz PEGAQMGCBRBLOT-MRXNPFEDSA-N 1 0 489.667 4.094 50 0 JIAARO COCCCNc1ncnc2sc(C(=O)NC[C@@H](c3ccccc3)[NH+]3CCCCC3)c(C)c21 ZINC000012281620 523381969 /nfs/dbraw/zinc/38/19/69/523381969.db2.gz WFTZLTLKMQOWAA-FQEVSTJZSA-N 1 0 467.639 4.405 50 0 JIAARO CC[C@H](C(=O)NCCC[NH+]1C[C@@H](C)C[C@H](C)C1)n1c(C)c2cnn(-c3ccccc3)c(=O)c2c1C ZINC000036118391 523773048 /nfs/dbraw/zinc/77/30/48/523773048.db2.gz LIIPXLIZLLQWME-ZYLNGJIFSA-N 1 0 477.653 4.239 50 0 JIAARO CCc1cc(N2CC[NH+](Cc3ccccc3)CC2)nc(SCc2ccc(C(=O)NCC3CC3)o2)n1 ZINC000036028499 523795850 /nfs/dbraw/zinc/79/58/50/523795850.db2.gz BGYTVDJQFIFLKD-UHFFFAOYSA-N 1 0 491.661 4.386 50 0 JIAARO COCCN1C(=O)N(CCc2ccccc2)C(=O)C12CC[NH+](Cc1ccc(-c3ccco3)cc1)CC2 ZINC000014741971 523802030 /nfs/dbraw/zinc/80/20/30/523802030.db2.gz AGNICSDPWXBVTP-UHFFFAOYSA-N 1 0 487.600 4.435 50 0 JIAARO CCc1cc2c(cc3n2C[C@](C)(C(=O)NC2CCCCCC2)N(CC[NH+]2CCCC2)C3=O)s1 ZINC000021809943 523847096 /nfs/dbraw/zinc/84/70/96/523847096.db2.gz JMHZBUCVAQBQMX-AREMUKBSSA-N 1 0 470.683 4.415 50 0 JIAARO COc1ccc(C[N@H+]2CCc3nnc([C@@H](NC(=O)c4ccoc4)C(C)C)n3CC2)c2ccccc12 ZINC000012281611 524040062 /nfs/dbraw/zinc/04/00/62/524040062.db2.gz RMYYVMFROHMOQO-VWLOTQADSA-N 1 0 473.577 4.218 50 0 JIAARO COc1ccc(CNC(=O)[C@H]2C[C@@H](C(=O)Nc3ccc4c(c3)CCC4)C[N@H+](CC(C)C)C2)cc1OC ZINC000014744713 524064749 /nfs/dbraw/zinc/06/47/49/524064749.db2.gz DPQUURCUXLUQJE-BJKOFHAPSA-N 1 0 493.648 4.042 50 0 JIAARO Cc1ccc(C)n1-c1cccnc1N1CCC(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)CC1 ZINC000033034521 524220262 /nfs/dbraw/zinc/22/02/62/524220262.db2.gz HJNGZOMYQILZEK-UHFFFAOYSA-N 1 0 471.649 4.486 50 0 JIAARO C[C@@H](CCNC(=O)c1cccc(NC(=O)c2nnc(COc3ccc(F)cc3)s2)c1)[NH+]1CCCC1 ZINC000033027736 524495982 /nfs/dbraw/zinc/49/59/82/524495982.db2.gz FMULOZSZRVJRRU-KRWDZBQOSA-N 1 0 497.596 4.113 50 0 JIAARO COc1ccccc1Cn1cnc2sc3c(c2c1=O)CC[C@H]([NH2+]CCc1ccc(F)cc1)C3 ZINC000014995391 524522780 /nfs/dbraw/zinc/52/27/80/524522780.db2.gz YQTDMZRJWRWJSV-FQEVSTJZSA-N 1 0 463.578 4.344 50 0 JIAARO Cc1cccc(OC[C@@H]2c3ccsc3CCN2C(=O)C[N@@H+](C[C@H](O)COC(C)C)C(C)C)c1 ZINC000036309457 524759771 /nfs/dbraw/zinc/75/97/71/524759771.db2.gz JQUBCUSRDNTMFA-XUZZJYLKSA-N 1 0 474.667 4.058 50 0 JIAARO COc1ccc(OC)c(-c2ccc(C(=O)N(CC[NH+](C)C)Cc3ccccc3)c(N(C)C)n2)c1 ZINC000014991542 524792860 /nfs/dbraw/zinc/79/28/60/524792860.db2.gz AARZJLMJFROBHX-UHFFFAOYSA-N 1 0 462.594 4.036 50 0 JIAARO COc1ccc(OC)c(NCc2cccn2-c2nnc(N3CC[NH+](C4CCCCC4)CC3)s2)c1 ZINC000021880780 524871240 /nfs/dbraw/zinc/87/12/40/524871240.db2.gz CLDPFIWDMJDRJV-UHFFFAOYSA-N 1 0 482.654 4.413 50 0 JIAARO Cc1cc(N2CCC(C(=O)NCC[C@@H](C)[NH+]3CCCC3)CC2)n2nc(-c3ccc(F)cc3)cc2n1 ZINC000033275064 525052939 /nfs/dbraw/zinc/05/29/39/525052939.db2.gz WTJYCQWFLLJDKX-HXUWFJFHSA-N 1 0 478.616 4.051 50 0 JIAARO Cc1ccccc1OCC(=O)Nc1ccc2c(c1)nc(CN1CC[NH+](Cc3ccccc3)CC1)n2C ZINC000020419014 525278992 /nfs/dbraw/zinc/27/89/92/525278992.db2.gz AZDGMECAPSLBPT-UHFFFAOYSA-N 1 0 483.616 4.217 50 0 JIAARO Cc1c(C)n(CCC[NH+]2CCOCC2)c2ncn3nc(-c4ccc(Cl)cc4Cl)nc3c12 ZINC000013592827 525683254 /nfs/dbraw/zinc/68/32/54/525683254.db2.gz FQNSURWPLLCKEW-UHFFFAOYSA-N 1 0 459.381 4.392 50 0 JIAARO COc1cccc(-n2c(SC[C@@H]3CCCO3)nnc2C2CC[NH+](Cc3ccccn3)CC2)c1 ZINC000012247396 525748621 /nfs/dbraw/zinc/74/86/21/525748621.db2.gz FFGGDHGBDXSUNS-QHCPKHFHSA-N 1 0 465.623 4.322 50 0 JIAARO C[C@H](C(=O)NCCC[NH+]1CCCCC1)C1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1 ZINC000035454159 526045813 /nfs/dbraw/zinc/04/58/13/526045813.db2.gz LFJQYTOOWACCDF-SFHVURJKSA-N 1 0 459.034 4.302 50 0 JIAARO Cc1cnc(C[NH2+][C@@H]2CCc3c(sc4ncn(Cc5cccc(C(F)(F)F)c5)c(=O)c34)C2)cn1 ZINC000014981011 526046787 /nfs/dbraw/zinc/04/67/87/526046787.db2.gz CSSJDASOSPAFPZ-QGZVFWFLSA-N 1 0 485.535 4.271 50 0 JIAARO C[C@H](C(=O)NCC[NH+]1CCCC1)C1CCN(C(=O)c2ccc3oc(-c4ccccc4)nc3c2)CC1 ZINC000065005782 526048897 /nfs/dbraw/zinc/04/88/97/526048897.db2.gz KJSLRSGIUKJWAW-FQEVSTJZSA-N 1 0 474.605 4.195 50 0 JIAARO Cc1cc(Br)cc(Cl)c1OCC(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000012523193 526158419 /nfs/dbraw/zinc/15/84/19/526158419.db2.gz OLORBJCPIJMWPY-UHFFFAOYSA-N 1 0 452.780 4.180 50 0 JIAARO O=C(CCc1nnc(C(=O)Nc2ccccc2)s1)NCC1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000033061724 526662905 /nfs/dbraw/zinc/66/29/05/526662905.db2.gz QOMCKTQRKPQZIG-UHFFFAOYSA-N 1 0 498.052 4.405 50 0 JIAARO O=C(CN1C[C@H](c2ccccc2)CC1=O)N1CCC[C@@H]2C[N@H+](C/C=C/c3ccccc3)CC[C@H]21 ZINC000014993299 526821111 /nfs/dbraw/zinc/82/11/11/526821111.db2.gz QIUUEZLNBVFMGU-UBLOZGCESA-N 1 0 457.618 4.029 50 0 JIAARO O=C(COCc1cc(-c2ccc3c(c2)OCO3)on1)NCCC[NH+]1CCC(Cc2ccccc2)CC1 ZINC000020521967 526939533 /nfs/dbraw/zinc/93/95/33/526939533.db2.gz WBPTVDQKWVEBHO-UHFFFAOYSA-N 1 0 491.588 4.048 50 0 JIAARO Cc1nc(N2CCC([NH2+]Cc3cc4ccccc4s3)CC2)nc2cc(S(C)(=O)=O)ccc12 ZINC000012457350 526962765 /nfs/dbraw/zinc/96/27/65/526962765.db2.gz ILYZHLOJXBKJMY-UHFFFAOYSA-N 1 0 466.632 4.315 50 0 JIAARO Cn1c(=O)c2cc(C(=O)NCCC[NH+]3CCN(c4cccc(Cl)c4)CC3)sc2c2ccccc21 ZINC000008595947 527025600 /nfs/dbraw/zinc/02/56/00/527025600.db2.gz LONTVZISNBWSNE-UHFFFAOYSA-N 1 0 495.048 4.349 50 0 JIAARO O=C(Nc1ccc(F)cc1)[C@@H]1C[C@H](C(=O)NCCOc2ccccc2)C[N@H+](CCc2ccccc2)C1 ZINC000014747935 527202605 /nfs/dbraw/zinc/20/26/05/527202605.db2.gz PZTJIIRKLRPPLQ-BJKOFHAPSA-N 1 0 489.591 4.140 50 0 JIAARO O=C(Nc1ccc(F)cc1)[C@@H]1C[C@H](C(=O)NCCc2ccccc2)C[N@H+](Cc2ccccc2)C1 ZINC000014744905 527204074 /nfs/dbraw/zinc/20/40/74/527204074.db2.gz XBELMKYVHDDTAI-BJKOFHAPSA-N 1 0 459.565 4.261 50 0 JIAARO O=C(Cn1c(=O)nc(-c2ccccc2)c2cc(Cl)ccc21)N1CC[NH+](C2CCCCC2)CC1 ZINC000033048979 527353574 /nfs/dbraw/zinc/35/35/74/527353574.db2.gz FWKYZMDIIGPYTM-UHFFFAOYSA-N 1 0 464.997 4.194 50 0 JIAARO Cn1nc(C(=O)N2CCc3ccccc3C2)c2c1CC[C@@H]([NH2+]Cc1ccc(OC(F)(F)F)cc1)C2 ZINC000014741110 527543660 /nfs/dbraw/zinc/54/36/60/527543660.db2.gz HGFIVSHETFSEBS-HXUWFJFHSA-N 1 0 484.522 4.164 50 0 JIAARO Cc1nn(-c2ccccc2)c(Oc2ccccc2F)c1C[N@H+](CC(C)C)C[C@H](O)CN1CCOCC1 ZINC000036345979 527550107 /nfs/dbraw/zinc/55/01/07/527550107.db2.gz BXRQZBYMQLUKBL-XMMPIXPASA-N 1 0 496.627 4.263 50 0 JIAARO O=C(NCC1CC[NH+](Cc2ccc(Cl)cc2)CC1)[C@@H]1CCCN(c2nc3ccccc3[nH]2)C1 ZINC000033071868 527610137 /nfs/dbraw/zinc/61/01/37/527610137.db2.gz OOHKAWSOOGLZHB-OAQYLSRUSA-N 1 0 466.029 4.461 50 0 JIAARO O=C(NCCC[N@@H+](Cc1cccs1)C[C@@H]1CCCO1)C1CCN(c2nc3cccnc3s2)CC1 ZINC000021782043 527658111 /nfs/dbraw/zinc/65/81/11/527658111.db2.gz LDUORKBBOMAYLT-FQEVSTJZSA-N 1 0 499.706 4.157 50 0 JIAARO COc1ccccc1N(C[C@H](O)C[NH+](CC(C)C)CC(C)C)S(=O)(=O)c1ccc(C)cc1 ZINC000002202420 554091669 /nfs/dbraw/zinc/09/16/69/554091669.db2.gz VJROKFPJBJOUOA-JOCHJYFZSA-N 1 0 462.656 4.174 50 0 JIAARO CC[NH+](CC)CCCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1cc(OC)ccc1OC ZINC000002405973 554188473 /nfs/dbraw/zinc/18/84/73/554188473.db2.gz HEZXJXJPLABTPT-QHCPKHFHSA-N 1 0 450.535 4.087 50 0 JIAARO Fc1ccc(C[N@@H+]2CCC[C@@H](C3N=NC(=S)N3c3ccn(Cc4ccccc4F)n3)C2)cc1 ZINC000002803113 554354590 /nfs/dbraw/zinc/35/45/90/554354590.db2.gz FXQFSJKJTUXWGU-LJQANCHMSA-N 1 0 466.561 4.459 50 0 JIAARO CC[NH+](CC)CCCNC(=O)CSc1nc(-c2ccc(OC)cc2)cc(C(F)(F)F)n1 ZINC000006511334 554548354 /nfs/dbraw/zinc/54/83/54/554548354.db2.gz CLNQBNWJURLQFA-UHFFFAOYSA-N 1 0 456.534 4.111 50 0 aggregator JIAARO CN(C1CC[NH+](C)CC1)S(=O)(=O)c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1 ZINC000008753920 554655651 /nfs/dbraw/zinc/65/56/51/554655651.db2.gz TYEJGCJGYMKRAL-UHFFFAOYSA-N 1 0 470.517 4.064 50 0 JIAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1 ZINC000008880247 554775790 /nfs/dbraw/zinc/77/57/90/554775790.db2.gz NXVZIVUBEXPDLE-UHFFFAOYSA-N 1 0 498.048 4.213 50 0 JIAARO C[NH+](C)CCNC(=O)c1ccc(Cn2c3cnccc3nc2SCc2ccc(F)cc2)cc1 ZINC000008913595 554806316 /nfs/dbraw/zinc/80/63/16/554806316.db2.gz GVGAFDDIPXRIEM-UHFFFAOYSA-N 1 0 463.582 4.202 50 0 JIAARO COc1cc(C[NH2+]CCCN2CCCC2=O)ccc1OCCOc1cccc(Br)c1 ZINC000008922718 554819562 /nfs/dbraw/zinc/81/95/62/554819562.db2.gz ISSSXJFSURYVIN-UHFFFAOYSA-N 1 0 477.399 4.018 50 0 JIAARO COc1ccc([C@@H](CNC(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)[NH+](C)C)cc1 ZINC000008941358 554831968 /nfs/dbraw/zinc/83/19/68/554831968.db2.gz SSZAHBXCPFCJKR-HXUWFJFHSA-N 1 0 484.950 4.398 50 0 JIAARO Cc1cc(N2CC[NH+](Cn3cc(CCC(=O)N4CCOCC4)c4ccccc43)CC2)nc2ccccc12 ZINC000008993123 554853550 /nfs/dbraw/zinc/85/35/50/554853550.db2.gz IQBQLDAIGOPFCR-UHFFFAOYSA-N 1 0 497.643 4.069 50 0 JIAARO CCOC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CC[NH+]1CCN(c2ccccc2)CC1 ZINC000008997544 554859116 /nfs/dbraw/zinc/85/91/16/554859116.db2.gz KUKWAEYSCZFQBS-UHFFFAOYSA-N 1 0 499.409 4.258 50 0 JIAARO CN(C1CC[NH+](C)CC1)S(=O)(=O)c1ccc(NC(=O)c2ccc(-c3ccccc3F)o2)cc1 ZINC000009244415 555019265 /nfs/dbraw/zinc/01/92/65/555019265.db2.gz NPAXITRBLVSNJU-UHFFFAOYSA-N 1 0 471.554 4.053 50 0 JIAARO COc1ccccc1[C@H](CNC(=O)COc1ccc(C(=O)c2ccccc2)cc1)[NH+]1CCCC1 ZINC000009245448 555021604 /nfs/dbraw/zinc/02/16/04/555021604.db2.gz IZMSQVYVDJUBOB-VWLOTQADSA-N 1 0 458.558 4.258 50 0 JIAARO O=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)N1CCC([NH+]2CCCCC2)CC1 ZINC000009251595 555025775 /nfs/dbraw/zinc/02/57/75/555025775.db2.gz LSPUANXRYQAHKE-UHFFFAOYSA-N 1 0 463.651 4.373 50 0 JIAARO COc1ccc(CC(=O)Nc2c3ccccc3oc2C(=O)N(CC[NH+](C)C)Cc2ccco2)cc1 ZINC000009265262 555041070 /nfs/dbraw/zinc/04/10/70/555041070.db2.gz QHJKNOWYWCGELS-UHFFFAOYSA-N 1 0 475.545 4.420 50 0 JIAARO COc1ccccc1C[NH+]1CCC(CNS(=O)(=O)c2cc(-c3cc(C)no3)ccc2C)CC1 ZINC000009268733 555043990 /nfs/dbraw/zinc/04/39/90/555043990.db2.gz GXCKGTLCRTXFNI-UHFFFAOYSA-N 1 0 469.607 4.158 50 0 JIAARO COc1ccc(-c2onc(C)c2C)cc1S(=O)(=O)N1CCC[C@@H](C[N@@H+]2CCc3ccccc3C2)C1 ZINC000009269291 555044183 /nfs/dbraw/zinc/04/41/83/555044183.db2.gz MTQCHYCDHRILAG-NRFANRHFSA-N 1 0 495.645 4.426 50 0 JIAARO CC[C@H](C(=O)NCCC[NH+]1C[C@@H](C)C[C@H](C)C1)n1nc(C)c2sc3ccccc3c2c1=O ZINC000009289383 555063733 /nfs/dbraw/zinc/06/37/33/555063733.db2.gz DBHAJVGGSVBHCF-ABSDTBQOSA-N 1 0 454.640 4.355 50 0 JIAARO CC[C@H]1CN(C(=O)N2CCC(C(=O)NCCC[NH+]3CCCCCC3)CC2)c2cc(C)ccc2O1 ZINC000009406088 555165772 /nfs/dbraw/zinc/16/57/72/555165772.db2.gz RLFGSPAAMDXLKI-QHCPKHFHSA-N 1 0 470.658 4.187 50 0 JIAARO O=C(NCCC[N@@H+]1CCc2ccccc2C1)C1CCN(c2nc3ccccc3n3cccc23)CC1 ZINC000009406282 555166555 /nfs/dbraw/zinc/16/65/55/555166555.db2.gz MGOZMKOVPRZFEU-UHFFFAOYSA-N 1 0 467.617 4.269 50 0 JIAARO COc1ccc2c(c1)oc1c(c2=O)[C@@H](c2cccc(OC(C)C)c2)N(CCC[NH+](C)C)C1=O ZINC000009429494 555196681 /nfs/dbraw/zinc/19/66/81/555196681.db2.gz XSJVCBVNLZXJSZ-HSZRJFAPSA-N 1 0 450.535 4.086 50 0 JIAARO CCCC[N@H+](CC)CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(CCOC)[C@@H]1c1cccs1 ZINC000009432743 555202178 /nfs/dbraw/zinc/20/21/78/555202178.db2.gz NACLZDDCXPCEKE-DNQXCXABSA-N 1 0 471.667 4.304 50 0 JIAARO C[C@H](Sc1nc2ccccc2c(=O)n1CC[NH+](C)C)C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000009479351 555260511 /nfs/dbraw/zinc/26/05/11/555260511.db2.gz AILCVYIRXCTABK-AWEZNQCLSA-N 1 0 464.513 4.096 50 0 JIAARO CN1c2cc(C(=O)NCC3CC[NH+](Cc4ccc(Cl)cc4)CC3)ccc2N2CCCC[C@H]2C1=O ZINC000009528834 555322734 /nfs/dbraw/zinc/32/27/34/555322734.db2.gz VPFPDIUZFOXGEX-DEOSSOPVSA-N 1 0 481.040 4.317 50 0 JIAARO Cc1cccc(N2CC[N@@H+](CCCNC(=O)c3nnc(Cc4ccc(F)cc4Cl)o3)C[C@@H]2C)c1 ZINC000009561311 555359133 /nfs/dbraw/zinc/35/91/33/555359133.db2.gz FWNPWRYDKZIHNY-SFHVURJKSA-N 1 0 485.991 4.092 50 0 JIAARO CC(C)OCCC[N@H+](C)C1CCN(C(=O)C2CCN(c3ccc(-c4cccs4)nn3)CC2)CC1 ZINC000009686331 555414884 /nfs/dbraw/zinc/41/48/84/555414884.db2.gz IDKDOGGQVJUBQN-UHFFFAOYSA-N 1 0 485.698 4.159 50 0 JIAARO Cc1cc(N2CCC(C)CC2)nc2ccc(NC(=O)CCC(=O)NCCC[NH+]3CCCC3)cc12 ZINC000009598041 555415824 /nfs/dbraw/zinc/41/58/24/555415824.db2.gz NNCYCFKLODZNLN-UHFFFAOYSA-N 1 0 465.642 4.100 50 0 JIAARO COc1cn(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c(C[NH+]2CCC(C)CC2)cc1=O ZINC000009622005 555457039 /nfs/dbraw/zinc/45/70/39/555457039.db2.gz RTCXPQMTKIDPDN-UHFFFAOYSA-N 1 0 471.907 4.400 50 0 JIAARO CC[NH+](CC)CCn1c(=O)nc(SCC(=O)Nc2cccc3ccccc32)c2c1CCCC2 ZINC000009747179 555479001 /nfs/dbraw/zinc/47/90/01/555479001.db2.gz RASPBBBCFOURIQ-UHFFFAOYSA-N 1 0 464.635 4.348 50 0 JIAARO NS(=O)(=O)c1ccc(CC[NH2+]Cc2cc(Br)ccc2OCc2ccccc2)cc1 ZINC000019922730 555539887 /nfs/dbraw/zinc/53/98/87/555539887.db2.gz WJQFDPLKOXZMOK-UHFFFAOYSA-N 1 0 475.408 4.008 50 0 JIAARO CCn1c(C(=O)N2CCC(C(=O)NCC[NH+](CC(C)C)CC(C)C)CC2)cc2sccc21 ZINC000009847764 555549380 /nfs/dbraw/zinc/54/93/80/555549380.db2.gz NMAOWONSKODNFF-UHFFFAOYSA-N 1 0 460.688 4.305 50 0 JIAARO COc1ccc(-c2nc(CC(=O)NC3CC[NH+](Cc4ccccc4)CC3)cs2)cc1OC ZINC000013693472 555588325 /nfs/dbraw/zinc/58/83/25/555588325.db2.gz OAFZGVPRBWNQCF-UHFFFAOYSA-N 1 0 451.592 4.151 50 0 JIAARO Cc1cccc(NS(=O)(=O)c2ccc(C(=O)N3CCC[N@H+](Cc4ccccc4)CC3)cc2)c1C ZINC000010164511 555638472 /nfs/dbraw/zinc/63/84/72/555638472.db2.gz OXHAROCQEHBWGK-UHFFFAOYSA-N 1 0 477.630 4.452 50 0 JIAARO COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NC[C@@H](c2cccs2)[NH+]2CCCC2)cc1 ZINC000010217587 555649848 /nfs/dbraw/zinc/64/98/48/555649848.db2.gz SNHQNEXPNRLVLK-QFIPXVFZSA-N 1 0 499.658 4.149 50 0 JIAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1cccs1 ZINC000020114202 555651853 /nfs/dbraw/zinc/65/18/53/555651853.db2.gz UNMKVPWXRYEYRT-AYCKEJKLSA-N 1 0 499.677 4.447 50 0 JIAARO Cc1cc(N2CC[NH+](C)CC2)nc2ccc(NC(=O)CCC(=O)NCCc3ccc(Cl)cc3)cc12 ZINC000020136318 555660691 /nfs/dbraw/zinc/66/06/91/555660691.db2.gz ADVSKIXXIGPFPI-UHFFFAOYSA-N 1 0 494.039 4.026 50 0 JIAARO Cc1ccc(Cn2cnc3sc4c(c3c2=O)CC[C@@H]([N@H+](CCO)Cc2ccccc2)C4)cc1 ZINC000020138022 555661366 /nfs/dbraw/zinc/66/13/66/555661366.db2.gz WIYFNPMMGVANAA-JOCHJYFZSA-N 1 0 459.615 4.167 50 0 JIAARO O=C(CN1C(=O)/C(=C\c2cccc(Br)c2)Sc2ccccc21)NCC[NH+]1CCCC1 ZINC000020180992 555687549 /nfs/dbraw/zinc/68/75/49/555687549.db2.gz BKFSVMGDLJECBB-RCCKNPSSSA-N 1 0 486.435 4.141 50 0 JIAARO Cc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2CC(c3ccccc3)=NN2C(=O)C[NH2+]CCO)cc1 ZINC000010435181 555710016 /nfs/dbraw/zinc/71/00/16/555710016.db2.gz ZXIURWMHTJULOB-HHHXNRCGSA-N 1 0 479.584 4.107 50 0 JIAARO CC[NH+](CC)CCNC(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1[S@@]2=O ZINC000020242527 555739090 /nfs/dbraw/zinc/73/90/90/555739090.db2.gz FXRXHYLUTVPZOT-PGUFJCEWSA-N 1 0 493.604 4.224 50 0 JIAARO CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C[N@H+](Cc1ccccc1)C(C)C ZINC000011034638 555755601 /nfs/dbraw/zinc/75/56/01/555755601.db2.gz NMFHWAOPJIAWDR-UHFFFAOYSA-N 1 0 473.639 4.109 50 0 JIAARO CN(C1CC[NH+](C)CC1)S(=O)(=O)c1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1 ZINC000014513796 555816266 /nfs/dbraw/zinc/81/62/66/555816266.db2.gz QCMBRUNMVJZRDT-UHFFFAOYSA-N 1 0 463.603 4.321 50 0 JIAARO CO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CC[NH+](Cc1c[nH]nc1-c1cccc(F)c1)CC2 ZINC000011784620 555816290 /nfs/dbraw/zinc/81/62/90/555816290.db2.gz WSUGEMDBUKZHPC-FTJBHMTQSA-N 1 0 494.636 4.299 50 0 JIAARO CCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CC[NH+](Cc1cccc3ncccc13)CC2 ZINC000014531132 555818211 /nfs/dbraw/zinc/81/82/11/555818211.db2.gz WIMUAHKXUCEGMG-UHFFFAOYSA-N 1 0 454.574 4.021 50 0 JIAARO Cc1nc(C(=O)N2CCc3c(cc(-c4cccc(F)c4)c(=O)n3CC[NH+]3CCCCC3)C2)cs1 ZINC000014531521 555818934 /nfs/dbraw/zinc/81/89/34/555818934.db2.gz CZBHQADTTWPAHB-UHFFFAOYSA-N 1 0 480.609 4.104 50 0 JIAARO O=C(NCc1ccc2c(c1)OCO2)c1ccc(N2CCC([NH2+]Cc3cccc(F)c3F)CC2)cc1 ZINC000011786272 555819291 /nfs/dbraw/zinc/81/92/91/555819291.db2.gz GHSVOSCFUCXRCD-UHFFFAOYSA-N 1 0 479.527 4.382 50 0 JIAARO Cc1cnc(-n2ncc(C(=O)NCC[C@H]3CCC[N@@H+]3C)c2C(C)C)nc1-c1ccc(F)cc1 ZINC000011788362 555822513 /nfs/dbraw/zinc/82/25/13/555822513.db2.gz NSMAIYLIIXPYCM-HXUWFJFHSA-N 1 0 450.562 4.114 50 0 JIAARO Cc1ccc(C[NH+]2CCC3(CC2)C(=O)N(CCCc2cccnc2)C(=O)N3Cc2ccccc2)o1 ZINC000014537790 555827307 /nfs/dbraw/zinc/82/73/07/555827307.db2.gz QXVIELGLJNVOFZ-UHFFFAOYSA-N 1 0 472.589 4.415 50 0 JIAARO COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CC[NH+](C/C=C/c1ccc(OC)cc1)CC2 ZINC000014539036 555828608 /nfs/dbraw/zinc/82/86/08/555828608.db2.gz LYVQAWOURHWFAE-UXBLZVDNSA-N 1 0 477.605 4.044 50 0 JIAARO COCCN1C(=O)N(CCc2ccccc2)C(=O)C12CC[NH+](CC[C@@H](C)c1ccc(C)o1)CC2 ZINC000014541524 555832027 /nfs/dbraw/zinc/83/20/27/555832027.db2.gz ZZKMFLIDZQBZGQ-OAQYLSRUSA-N 1 0 467.610 4.070 50 0 JIAARO CC(C)Cc1ccc(C[N@H+]2CCc3nnc([C@H](C)NC(=O)CCc4ccccc4)n3CC2)cc1 ZINC000014989982 555842322 /nfs/dbraw/zinc/84/23/22/555842322.db2.gz GBAPVEDTDCEJBL-QFIPXVFZSA-N 1 0 459.638 4.345 50 0 JIAARO C[NH+](C)[C@@H]1CCN(C(=O)c2cnn(-c3nccc(-c4ccccc4C(F)(F)F)n3)c2C2CC2)C1 ZINC000014999691 555844244 /nfs/dbraw/zinc/84/42/44/555844244.db2.gz JWRAYDSOPLWRTF-MRXNPFEDSA-N 1 0 470.499 4.002 50 0 JIAARO C[C@H](C[NH+]1CCN(c2cccc3c2C(=O)N(Cc2ccc4c(c2)OCO4)C3=O)CC1)c1ccccc1 ZINC000015000224 555844709 /nfs/dbraw/zinc/84/47/09/555844709.db2.gz FSDDTFMJKLIJTE-HXUWFJFHSA-N 1 0 483.568 4.137 50 0 JIAARO CCN(CC)C(=O)[C@H]1CCC[N@H+](Cc2ccc3c(c2)CN(Cc2ccc(OC)c(F)c2)CCO3)C1 ZINC000011869234 555845514 /nfs/dbraw/zinc/84/55/14/555845514.db2.gz HNGBILXUVZIONN-QHCPKHFHSA-N 1 0 483.628 4.309 50 0 JIAARO O=c1c2c(ncn1CCc1ccccn1)sc1c2CC[C@H]([NH2+]Cc2cc(F)cc(F)c2)C1 ZINC000015004253 555849245 /nfs/dbraw/zinc/84/92/45/555849245.db2.gz BMKQJOGQFWTFRH-IBGZPJMESA-N 1 0 452.530 4.021 50 0 JIAARO COC(=O)c1ccc(C[NH2+]CC[C@@H]2CCC(=O)N2CCc2nc(-c3ccccc3)cs2)cc1 ZINC000015007977 555852247 /nfs/dbraw/zinc/85/22/47/555852247.db2.gz MJBUBNSVHPCOEF-QFIPXVFZSA-N 1 0 463.603 4.310 50 0 JIAARO CC(C)OCCCn1cnc2sc3c(c2c1=O)CC[C@@H]([NH+]1CCN(c2ccccc2F)CC1)C3 ZINC000015072459 555871194 /nfs/dbraw/zinc/87/11/94/555871194.db2.gz ROQMNZNZDRMAOE-LJQANCHMSA-N 1 0 484.641 4.092 50 0 JIAARO COc1ccccc1CCNC(=O)Cc1ccc(N2CCC([NH2+][C@H](C)Cc3cncs3)CC2)cc1 ZINC000011970276 555873702 /nfs/dbraw/zinc/87/37/02/555873702.db2.gz IMUASKUXDLHEHT-OAQYLSRUSA-N 1 0 492.689 4.243 50 0 JIAARO C[C@@H](NC(=O)CCc1ccccc1)c1nnc2n1CC[N@@H+](Cc1cc3ccccc3s1)CC2 ZINC000012035483 555888855 /nfs/dbraw/zinc/88/88/55/555888855.db2.gz UYNSSOVGRSIYEK-LJQANCHMSA-N 1 0 459.619 4.361 50 0 JIAARO CCOC(=O)N1CCC([N@@H+]2CCC[C@@H](CCC(=O)Nc3cc(Cl)ccc3OC)C2)CC1 ZINC000012074096 555902043 /nfs/dbraw/zinc/90/20/43/555902043.db2.gz UFQQQGBLQATNSB-KRWDZBQOSA-N 1 0 451.995 4.400 50 0 JIAARO CCOC(=O)N1CCC([N@@H+]2CCC[C@H](CCC(=O)Nc3cc(Cl)ccc3OC)C2)CC1 ZINC000012074100 555902120 /nfs/dbraw/zinc/90/21/20/555902120.db2.gz UFQQQGBLQATNSB-QGZVFWFLSA-N 1 0 451.995 4.400 50 0 JIAARO CC[NH+](CC)CCN(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1nc2c(cccc2Cl)s1 ZINC000012140870 555919756 /nfs/dbraw/zinc/91/97/56/555919756.db2.gz OMYPVZLALMAYKG-UHFFFAOYSA-N 1 0 495.070 4.189 50 0 JIAARO CC[NH+](CC)CCN(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1nc2c(ccc(C)c2C)s1 ZINC000012140895 555920117 /nfs/dbraw/zinc/92/01/17/555920117.db2.gz KDHXNXZVQRGEJF-UHFFFAOYSA-N 1 0 488.679 4.152 50 0 JIAARO Cc1nc(N2CCC([NH2+]CCc3ccc4ccccc4c3)CC2)nc2cc(S(C)(=O)=O)ccc12 ZINC000012195131 555941325 /nfs/dbraw/zinc/94/13/25/555941325.db2.gz BVDVKRUDYQRIAJ-UHFFFAOYSA-N 1 0 474.630 4.296 50 0 JIAARO O=S1(=O)CC[C@@H](C[NH2+]Cc2cc3ccc(F)cc3nc2OCCSc2ccccc2)C1 ZINC000012242882 555945880 /nfs/dbraw/zinc/94/58/80/555945880.db2.gz YNJNLORIFQFZIX-KRWDZBQOSA-N 1 0 460.596 4.069 50 0 JIAARO CC(=O)N[C@H](CC(C)C)c1nnc2n1CC[N@@H+](Cc1ccc(N(C)c3ccccc3)cc1)CC2 ZINC000012247878 555946966 /nfs/dbraw/zinc/94/69/66/555946966.db2.gz IMRIJCFMZBNTDC-RUZDIDTESA-N 1 0 460.626 4.328 50 0 JIAARO CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(CC[NH+](C)C)c2nc3ccccc3s2)cc1 ZINC000012342188 555954599 /nfs/dbraw/zinc/95/45/99/555954599.db2.gz XAKITNZVLPVIML-UHFFFAOYSA-N 1 0 494.642 4.330 50 0 JIAARO COc1ccc(Cl)c2sc(N(CCC[NH+](C)C)C(=O)[C@H]3COc4ccccc4O3)nc21 ZINC000012345310 555956648 /nfs/dbraw/zinc/95/66/48/555956648.db2.gz VOGCNIKVMFFKRM-GOSISDBHSA-N 1 0 461.971 4.083 50 0 JIAARO COc1ccc(C(OC[C@@H](O)C[NH2+]C[C@@H](c2ccccc2)N(C)C)c2ccc(OC)cc2)cc1 ZINC000022927416 555978591 /nfs/dbraw/zinc/97/85/91/555978591.db2.gz ZHDZLZLWKOLUAA-IGKIAQTJSA-N 1 0 464.606 4.063 50 0 JIAARO O=C(CN1CC[NH+](CCc2ccccc2)CC1)Nc1ccc(Br)cc1Br ZINC000022930643 555983748 /nfs/dbraw/zinc/98/37/48/555983748.db2.gz HDEJBYMZFNCBDX-UHFFFAOYSA-N 1 0 481.232 4.010 50 0 JIAARO CCn1c(CN2CC[NH+](C)CC2)nc2cc(NC(=O)COc3ccccc3C(C)(C)C)ccc21 ZINC000022936147 555988622 /nfs/dbraw/zinc/98/86/22/555988622.db2.gz NBVLEVOJVFKYJG-UHFFFAOYSA-N 1 0 463.626 4.119 50 0 JIAARO Cc1oc(-c2ccc(C(=O)NCCN3CC[NH+](C)CC3)cc2)nc1CSc1ccc(C)cc1 ZINC000022936588 555989455 /nfs/dbraw/zinc/98/94/55/555989455.db2.gz YXIJVAAFUNZPLJ-UHFFFAOYSA-N 1 0 464.635 4.228 50 0 JIAARO CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC[C@@H](c3ccco3)[NH+]3CCCCC3)c2)cc1 ZINC000012521040 555991818 /nfs/dbraw/zinc/99/18/18/555991818.db2.gz YZIYZMMRXKDGEG-DEOSSOPVSA-N 1 0 497.617 4.436 50 0 JIAARO COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)c2)cc1 ZINC000012521116 555992340 /nfs/dbraw/zinc/99/23/40/555992340.db2.gz MDWABFZCPIEFSU-UHFFFAOYSA-N 1 0 493.629 4.199 50 0 JIAARO O=C1C[C@@H](N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1cccc(Cl)c1 ZINC000022941665 555992739 /nfs/dbraw/zinc/99/27/39/555992739.db2.gz STRJQOXQCHMZJQ-XMMPIXPASA-N 1 0 459.977 4.379 50 0 JIAARO CC[N@H+](C[C@H](O)COC(c1ccc(F)cc1)c1ccc(F)cc1)C[C@@H](O)c1cccc(O)c1 ZINC000012541229 556015243 /nfs/dbraw/zinc/01/52/43/556015243.db2.gz FBXDKYVJRDKXJZ-LOSJGSFVSA-N 1 0 457.517 4.193 50 0 JIAARO Cn1c(=S)n(CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)nc1-c1ccncc1 ZINC000023257436 556035920 /nfs/dbraw/zinc/03/59/20/556035920.db2.gz XDYGRQMARCBIMZ-UHFFFAOYSA-N 1 0 456.619 4.378 50 0 JIAARO O=C(c1ccnc(-c2ccccc2)c1)N1CCC(C(=O)N2CCC([NH+]3CCCCC3)CC2)CC1 ZINC000015864360 556039346 /nfs/dbraw/zinc/03/93/46/556039346.db2.gz CQMATXRBPNXTDM-UHFFFAOYSA-N 1 0 460.622 4.078 50 0 JIAARO CC1(C)CC(=O)c2cn(-c3ccc(F)cc3)c(=O)c(C(=O)N3CCC([NH+]4CCCCC4)CC3)c2C1 ZINC000015868751 556046393 /nfs/dbraw/zinc/04/63/93/556046393.db2.gz OIUVPYFFVJOFIK-UHFFFAOYSA-N 1 0 479.596 4.222 50 0 JIAARO COc1ccc2cc(C(=O)N3CCC([C@@H](C)C(=O)NCC[C@H](C)[NH+]4CCCCCC4)CC3)[nH]c2c1 ZINC000015868714 556046423 /nfs/dbraw/zinc/04/64/23/556046423.db2.gz SRMUWLHZLRIDLA-LEWJYISDSA-N 1 0 482.669 4.436 50 0 JIAARO Cc1c2cnn(CC(=O)NCCC[NH+]3C[C@H](C)C[C@@H](C)C3)c(=O)c2c(C)n1Cc1ccc(Cl)cc1 ZINC000015941275 556076211 /nfs/dbraw/zinc/07/62/11/556076211.db2.gz ZBYXGERGTYKLET-RTBURBONSA-N 1 0 498.071 4.001 50 0 JIAARO CC[N@@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(I)c(OC)c(OC)c2)N3)C1 ZINC000015947283 556085269 /nfs/dbraw/zinc/08/52/69/556085269.db2.gz NURLLWOUGRJJBF-QGZVFWFLSA-N 1 0 499.374 4.177 50 0 JIAARO O=C(C[NH+]1CCC(Cc2ccccc2)CC1)NCCN1C(=O)S/C(=C\c2ccccc2Cl)C1=O ZINC000015981847 556100188 /nfs/dbraw/zinc/10/01/88/556100188.db2.gz ZHQNYRGMSLGSRG-QJOMJCCJSA-N 1 0 498.048 4.447 50 0 JIAARO Cc1cc(O)c([C@@H](c2ccccc2)[NH+]2CCN(c3ccc(F)cc3)CC2)c(=O)n1Cc1ccccn1 ZINC000016993750 556197939 /nfs/dbraw/zinc/19/79/39/556197939.db2.gz XWMLJJJULGSGER-MUUNZHRXSA-N 1 0 484.575 4.356 50 0 JIAARO COc1cc(C(=O)NCCC[NH+]2CCN(c3ccccc3)CC2)cc(OC)c1OCc1ccccc1 ZINC000025862269 556237648 /nfs/dbraw/zinc/23/76/48/556237648.db2.gz XFEXIJUHNPNJQF-UHFFFAOYSA-N 1 0 489.616 4.225 50 0 JIAARO CCOC(=O)C1CC[NH+]([C@H](c2ccc(OCC)cc2)c2c(O)cc(C)n(Cc3ccco3)c2=O)CC1 ZINC000017307526 556255127 /nfs/dbraw/zinc/25/51/27/556255127.db2.gz TUOWMNVOYISGHS-AREMUKBSSA-N 1 0 494.588 4.267 50 0 JIAARO CCN(CC)S(=O)(=O)c1ccc(-c2cs/c(=N\c3ccccc3)n2CCC[NH+](C)C)cc1 ZINC000027026668 556272706 /nfs/dbraw/zinc/27/27/06/556272706.db2.gz SLDGZAYUYQRKDG-IZHYLOQSSA-N 1 0 472.680 4.431 50 0 JIAARO CCOC(=O)c1c2c(sc1NC(=O)C1=NN(c3ccccc3)C(=O)CC1)C(C)(C)[NH2+]C(C)(C)C2 ZINC000013097351 556293608 /nfs/dbraw/zinc/29/36/08/556293608.db2.gz CUNBFGMJHBJPNR-UHFFFAOYSA-N 1 0 482.606 4.206 50 0 JIAARO CC1CC[NH+]([C@@H](CNC(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)c2cccs2)CC1 ZINC000027574489 556299572 /nfs/dbraw/zinc/29/95/72/556299572.db2.gz CIHYPZMLVQCCMO-QHCPKHFHSA-N 1 0 489.707 4.055 50 0 JIAARO Cc1c(Nc2ccc(C[NH2+]C[C@@H]3CN(Cc4ccccc4)CCO3)cc2)c(=O)n(-c2ccccc2)n1C ZINC000013112538 556314143 /nfs/dbraw/zinc/31/41/43/556314143.db2.gz CNNWRKHQHRQYGY-MUUNZHRXSA-N 1 0 497.643 4.219 50 0 JIAARO O=C(NC1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1ccc2c(c1)nc1n(c2=O)CCCCC1 ZINC000032781162 556493758 /nfs/dbraw/zinc/49/37/58/556493758.db2.gz WESGAZKYTWSEAQ-UHFFFAOYSA-N 1 0 464.997 4.171 50 0 JIAARO CC1CCN(Cc2nc3sc4c(c3c(N3CCC[N@H+](C[C@@H]5CCCO5)CC3)n2)CCC4)CC1 ZINC000032809705 556499677 /nfs/dbraw/zinc/49/96/77/556499677.db2.gz HDTXPDBFIFFVNN-FQEVSTJZSA-N 1 0 469.699 4.103 50 0 JIAARO Cc1sc2nc(CSc3ccc(Cl)cc3)nc(NCC[NH2+][C@H]3CCS(=O)(=O)C3)c2c1C ZINC000032809991 556500166 /nfs/dbraw/zinc/50/01/66/556500166.db2.gz MELMAALIJNIDCH-INIZCTEOSA-N 1 0 497.111 4.442 50 0 JIAARO C[C@@H](C(=O)NCC1CC[NH+](Cc2ccccc2F)CC1)n1c2ccccc2nc(C(F)(F)F)c1=O ZINC000032944914 556559335 /nfs/dbraw/zinc/55/93/35/556559335.db2.gz AMHSSKZSYBIUTO-INIZCTEOSA-N 1 0 490.501 4.144 50 0 JIAARO Cc1cc(O)c([C@@H](c2ccccc2)[NH+]2CCN(c3ccccc3)CC2)c(=O)n1Cc1ccco1 ZINC000008617139 562948217 /nfs/dbraw/zinc/94/82/17/562948217.db2.gz HBJXCKMLFJVLSB-HHHXNRCGSA-N 1 0 455.558 4.415 50 0 aggregator JIAARO Cc1ccc(C(=O)C(C(=S)NCc2ccc3c(c2)OCO3)[n+]2ccc(N(C)C)cc2)c(C)c1 ZINC000013686952 562984488 /nfs/dbraw/zinc/98/44/88/562984488.db2.gz WQTWLCGBAIUDNY-UHFFFAOYSA-O 1 0 462.595 4.387 50 0 JIAARO O=C(NCc1ccccc1C[NH+]1CCCC1)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1 ZINC000036440978 563130139 /nfs/dbraw/zinc/13/01/39/563130139.db2.gz RBNPLDIENPRVTP-UHFFFAOYSA-N 1 0 467.566 4.152 50 0 JIAARO Cn1c(CC[NH+]2CCN(c3ccccc3)CC2)nc2cc(NC(=O)NC3CCCCC3)ccc21 ZINC000057264339 569595094 /nfs/dbraw/zinc/59/50/94/569595094.db2.gz CNUUWVHSVFHMPS-UHFFFAOYSA-N 1 0 460.626 4.392 50 0 JIAARO CCn1c(C[NH2+][C@@H](C)c2cccc3ccccc32)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000057296806 569596160 /nfs/dbraw/zinc/59/61/60/569596160.db2.gz IHJDJPWJECFMCK-IBGZPJMESA-N 1 0 478.618 4.081 50 0 JIAARO C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@H](C[NH+]4CCN(c5ccc(Cl)c(Cl)c5)CC4)[C@H]3[C@H](O)[C@@]21C ZINC000061997557 569609843 /nfs/dbraw/zinc/60/98/43/569609843.db2.gz XJBYWFYXIAOOJI-AYYZNIGUSA-N 1 0 479.448 4.400 50 0 biogenic JIAARO Cc1ccccc1NC(=O)c1nnc(CCCC(=O)NCC[C@@H](C)[NH+]2CCCCCC2)s1 ZINC000032995395 569610283 /nfs/dbraw/zinc/61/02/83/569610283.db2.gz CEZDFCIJTBHZOP-LJQANCHMSA-N 1 0 457.644 4.192 50 0 JIAARO Cc1ccc(S(=O)(=O)N(C)c2nc3ccccc3nc2N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000062664806 569614187 /nfs/dbraw/zinc/61/41/87/569614187.db2.gz HTZHEBJRUUNZLP-UHFFFAOYSA-N 1 0 487.629 4.086 50 0 JIAARO Cc1cc2nc(C)c(=O)n(CCC(=O)NCC3CC[NH+](Cc4ccc(Cl)cc4)CC3)c2cc1C ZINC000033005707 569614521 /nfs/dbraw/zinc/61/45/21/569614521.db2.gz IMAGDPKUHFOGBA-UHFFFAOYSA-N 1 0 481.040 4.394 50 0 JIAARO CN1c2ccccc2[C@@]2(C1=O)[C@@H](C(=O)Nc1c(F)cc(F)cc1Br)C[C@H]1CCC[N@@H+]12 ZINC000063552076 569615513 /nfs/dbraw/zinc/61/55/13/569615513.db2.gz HWMDVCMUKMUZBX-QCPUYCGNSA-N 1 0 476.321 4.022 50 0 biogenic JIAARO Cc1cc2nc3sc(C(=O)NCC[NH+]4CCC(Cc5ccccc5)CC4)cc(=O)n3c2cc1C ZINC000033009124 569615970 /nfs/dbraw/zinc/61/59/70/569615970.db2.gz WNRFDJWZSUDIHI-UHFFFAOYSA-N 1 0 474.630 4.211 50 0 JIAARO O=C(NCCCN1CCC([NH+]2CCCCC2)CC1)c1ccn2c(c1)nnc2-c1cccc(Cl)c1 ZINC000064459981 569617837 /nfs/dbraw/zinc/61/78/37/569617837.db2.gz AQPAKIGEIKTTLF-UHFFFAOYSA-N 1 0 481.044 4.120 50 0 JIAARO COc1cccc(C[N@@H+]2CCCN(c3ccc(NC(=O)c4cc(F)cc(F)c4)cn3)CC2)c1 ZINC000034681934 569643785 /nfs/dbraw/zinc/64/37/85/569643785.db2.gz MPMLVDADLJXGRC-UHFFFAOYSA-N 1 0 452.505 4.333 50 0 JIAARO CC[C@H](Oc1ccc2c(c1)[C@@H](c1cccc(F)c1)N(C(=O)C(C)C)CC2)C(=O)NCC[NH+]1CCCC1 ZINC000034686402 569645345 /nfs/dbraw/zinc/64/53/45/569645345.db2.gz BEIVGUITTSHCRI-RRPNLBNLSA-N 1 0 495.639 4.325 50 0 JIAARO CCCN(Cc1c(C)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1)S(=O)(=O)c1ccc(C)cc1 ZINC000034829563 569663234 /nfs/dbraw/zinc/66/32/34/569663234.db2.gz VQFIPKFGTUSXAO-UHFFFAOYSA-N 1 0 495.693 4.232 50 0 JIAARO CC[NH+]1CCN(c2c(CN(C(=O)NC3CCCCC3)C3CC3)c(C)nn2-c2ccccc2)CC1 ZINC000034831358 569664151 /nfs/dbraw/zinc/66/41/51/569664151.db2.gz HJNIUFBOYXDLQR-UHFFFAOYSA-N 1 0 464.658 4.329 50 0 JIAARO CCCCNC(=O)N(Cc1c(C)nn(-c2cccc(F)c2)c1N1CC[NH+](CC)CC1)C(C)C ZINC000034831365 569664215 /nfs/dbraw/zinc/66/42/15/569664215.db2.gz GQQIMJXVQZLQJU-UHFFFAOYSA-N 1 0 458.626 4.182 50 0 JIAARO CCC(=O)N(Cc1c(CC)nn(-c2ccc(F)cc2)c1N1CC[NH+](C(C)C)CC1)CC(C)C ZINC000034835291 569664917 /nfs/dbraw/zinc/66/49/17/569664917.db2.gz NIZHPRGPNIWJFM-UHFFFAOYSA-N 1 0 457.638 4.499 50 0 JIAARO CC[NH+]1CCN(c2c(CN(CCCOC)C(=O)NC3CCCCC3)c(C)nn2-c2ccccc2)CC1 ZINC000034835257 569664958 /nfs/dbraw/zinc/66/49/58/569664958.db2.gz LYTWPPNWDCFFHT-UHFFFAOYSA-N 1 0 496.700 4.203 50 0 JIAARO O=C(NCCC[NH+]1CCN(c2cccc(Cl)c2)CC1)c1ccn2c(c1)nnc2-c1ccc(F)cc1 ZINC000065296297 569670378 /nfs/dbraw/zinc/67/03/78/569670378.db2.gz YGGWVHFLWYQQSG-UHFFFAOYSA-N 1 0 492.986 4.131 50 0 JIAARO Cc1oc2ncn(CC(C)C)c(=O)c2c1C(=O)NCC1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000065329753 569674913 /nfs/dbraw/zinc/67/49/13/569674913.db2.gz KFGPUKJAYTZGDD-UHFFFAOYSA-N 1 0 471.001 4.249 50 0 JIAARO CC[NH+]1CCN(c2ccc(F)cc2[C@@H](C)NC(=O)CCn2c(-c3ccc(C)cc3)n[nH]c2=S)CC1 ZINC000068822570 569692455 /nfs/dbraw/zinc/69/24/55/569692455.db2.gz XMMUKWIXHKOORG-LJQANCHMSA-N 1 0 496.656 4.465 50 0 JIAARO COc1ccc([C@H](CNC(=O)CSc2nncn2CCc2cccs2)[NH+]2CCCCC2)cc1 ZINC000069497587 569693106 /nfs/dbraw/zinc/69/31/06/569693106.db2.gz GLXGAUVXGYBKKK-QFIPXVFZSA-N 1 0 485.679 4.026 50 0 JIAARO CC[NH+]1CCN(c2ccccc2NC(=O)N(CCc2ccccc2)CC(=O)OC(C)(C)C)CC1 ZINC000072273969 569701465 /nfs/dbraw/zinc/70/14/65/569701465.db2.gz PAKCQTRYZOBHBZ-UHFFFAOYSA-N 1 0 466.626 4.247 50 0 JIAARO COc1cccc(Cn2ncc3ccc(C(=O)NC4CC[NH+](Cc5ccccc5)CC4)cc32)c1 ZINC000035559966 569704114 /nfs/dbraw/zinc/70/41/14/569704114.db2.gz PHSSAALJGBCUMU-UHFFFAOYSA-N 1 0 454.574 4.488 50 0 JIAARO Cc1ccc2c(c1)c1c(n2CCc2ccccn2)CC[N@@H+](CCc2c(C)nc3c(O)cccn3c2=O)C1 ZINC000085393505 569710065 /nfs/dbraw/zinc/71/00/65/569710065.db2.gz WZSAWHDZMZIGJS-UHFFFAOYSA-N 1 0 493.611 4.210 50 0 JIAARO Cc1ccc(-c2nccc(N3CCC(C(=O)NCCC[N@@H+](C)Cc4ccccc4)CC3)n2)cc1 ZINC000085649265 569712272 /nfs/dbraw/zinc/71/22/72/569712272.db2.gz ASBSHDDKHIDMRE-UHFFFAOYSA-N 1 0 457.622 4.307 50 0 JIAARO O=C(NC[C@@H]1CCC[N@@H+]2CCCC[C@H]12)c1ccc(NC(=O)c2cncc(Br)c2)cc1 ZINC000085879073 569716323 /nfs/dbraw/zinc/71/63/23/569716323.db2.gz YKCQUERAHFTBKN-LAUBAEHRSA-N 1 0 471.399 4.091 50 0 biogenic JIAARO O=C(NC[C@@H]1CCC[N@@H+]2CCCC[C@H]12)[C@@H]1c2ccccc2C(=O)N(C[C@H]2CCCO2)C12CCCC2 ZINC000085878810 569716325 /nfs/dbraw/zinc/71/63/25/569716325.db2.gz IFCCIXNUNRNEOZ-VNRZQXBUSA-N 1 0 479.665 4.099 50 0 biogenic JIAARO O=C(NCc1cccnc1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@@H+](C3CCCCC3)C[C@H]12 ZINC000035871565 569718824 /nfs/dbraw/zinc/71/88/24/569718824.db2.gz RNSQOSWPTNFNNJ-LADGPHEKSA-N 1 0 472.555 4.412 50 0 JIAARO CCC(=O)N1CCOc2c(cc(-c3ccc(OC)c(OC)c3)cc2OC[C@H]2CCC[N@H+](C)C2)C1 ZINC000096024493 569732005 /nfs/dbraw/zinc/73/20/05/569732005.db2.gz YKNAKDFZAWQEEO-IBGZPJMESA-N 1 0 468.594 4.222 50 0 in-vitro JIAARO CCCSc1ccccc1N1CC[NH+](CCCCN2C(=O)N[C@H](c3ccccc3)C2=O)CC1 ZINC000096027659 569732094 /nfs/dbraw/zinc/73/20/94/569732094.db2.gz HSQUJSIZPMPVFB-XMMPIXPASA-N 1 0 466.651 4.384 50 0 JIAARO COc1ccc(/C=C/C(=O)Nc2cccc(C(=O)NC[C@@H]3CCC[N@@H+]4CCCC[C@H]34)c2)cc1OC ZINC000096116512 569735445 /nfs/dbraw/zinc/73/54/45/569735445.db2.gz RAIXRCXCIRSNAA-LGKGCUSLSA-N 1 0 477.605 4.350 50 0 biogenic JIAARO CCCC(=O)OC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)noc1N1CCCCC1)CC1CC1 ZINC000036313050 569760647 /nfs/dbraw/zinc/76/06/47/569760647.db2.gz QBNZBVQHGPHJGK-JOCHJYFZSA-N 1 0 455.599 4.248 50 0 JIAARO COCc1nc(-c2ccccc2)nc(N2CC[NH+](C[C@@H](O)C(C)C)CC2)c1Cc1ccc(C)cc1 ZINC000036316589 569763183 /nfs/dbraw/zinc/76/31/83/569763183.db2.gz ABTSRETYUMDAJV-HHHXNRCGSA-N 1 0 474.649 4.328 50 0 JIAARO CCCCOC[C@H](O)C[NH+]1CCN(c2nc(-c3ccccc3)nc(C)c2Cc2ccccc2F)CC1 ZINC000036340404 569763807 /nfs/dbraw/zinc/76/38/07/569763807.db2.gz QGPOYFHHNVIJIH-RUZDIDTESA-N 1 0 492.639 4.482 50 0 JIAARO COc1ccc(C2=NN(C(=O)C[N@@H+]3CCCC[C@@H]3C)[C@H](c3ccccc3OC)C2)cc1OC ZINC000036345304 569767785 /nfs/dbraw/zinc/76/77/85/569767785.db2.gz PSYVTTRWVBQWEP-AVRDEDQJSA-N 1 0 451.567 4.265 50 0 JIAARO Cc1nn(-c2ccccc2)c(Oc2cccc(F)c2)c1C[N@H+](CC(C)C)C[C@H](O)CN1CCOCC1 ZINC000036346239 569769258 /nfs/dbraw/zinc/76/92/58/569769258.db2.gz OHJCPKMAQAQPAZ-RUZDIDTESA-N 1 0 496.627 4.263 50 0 JIAARO Nc1c2c(nn1Cc1ccccc1)nc(NCC[NH+]1CCCCC1)nc2-c1cccc(F)c1F ZINC000037361489 569784238 /nfs/dbraw/zinc/78/42/38/569784238.db2.gz XPGDQFXHRJALFJ-UHFFFAOYSA-N 1 0 463.536 4.300 50 0 JIAARO C[N@@H+]1CCC[C@H]1CCNC(=O)/C=C1/Sc2ccccc2N(Cc2ccccc2Cl)C1=O ZINC000037382595 569785232 /nfs/dbraw/zinc/78/52/32/569785232.db2.gz ULYXZCBDUAADHD-LUJYGJGBSA-N 1 0 456.011 4.463 50 0 JIAARO COc1ccc(-c2csc(N(c3ccc(OC)cc3)[C@@H](C)C(=O)NCC[NH+](C)C)n2)cc1 ZINC000037439264 569790591 /nfs/dbraw/zinc/79/05/91/569790591.db2.gz DDEOGCRLJZMIKX-KRWDZBQOSA-N 1 0 454.596 4.032 50 0 JIAARO O=C(NC1CCN(c2ccccc2C(=O)N2CC[NH+](C3CCCC3)CC2)CC1)c1cc(F)cc(F)c1 ZINC000037526309 569793720 /nfs/dbraw/zinc/79/37/20/569793720.db2.gz KRFXSRKPSNKRAD-UHFFFAOYSA-N 1 0 496.602 4.064 50 0 JIAARO O=c1occ(C[NH+]2CCCCC2)c([O-])c1CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000101373439 569794768 /nfs/dbraw/zinc/79/47/68/569794768.db2.gz SNCGXNVYWYOIFI-UHFFFAOYSA-N 1 0 473.617 4.239 50 0 JIAARO O=C(NCC[NH+]1CCCC1)c1cc2sc(Br)cc2n1CCOc1ccccc1 ZINC000037588253 569796859 /nfs/dbraw/zinc/79/68/59/569796859.db2.gz GHBGFAKWLVGQQT-UHFFFAOYSA-N 1 0 462.413 4.370 50 0 JIAARO CCn1c(C[NH2+][C@H](c2cccs2)C(C)(C)C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000040155753 569821058 /nfs/dbraw/zinc/82/10/58/569821058.db2.gz GGFFWAWGDGZCON-JOCHJYFZSA-N 1 0 476.668 4.016 50 0 JIAARO Cc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=C3SC=C(CC(=O)NC4CC[NH+](C)CC4)N32)cc1 ZINC000102940342 569829479 /nfs/dbraw/zinc/82/94/79/569829479.db2.gz OILGHKRFLFFEKJ-DEOSSOPVSA-N 1 0 482.650 4.122 50 0 JIAARO CCC1=C(C(=O)OC)[C@@H](c2cccc(C)c2)N2C(CC(=O)NCC[C@@H]3CCC[N@@H+]3C)=CSC2=N1 ZINC000102940546 569829489 /nfs/dbraw/zinc/82/94/89/569829489.db2.gz GWKZRRORVZDWMP-YADARESESA-N 1 0 482.650 4.124 50 0 JIAARO CCC1=C(C(=O)OC)[C@@H](c2ccc(C)cc2C)N2C(CC(=O)NCC[C@H]3CCC[N@@H+]3C)=CSC2=N1 ZINC000102941147 569829630 /nfs/dbraw/zinc/82/96/30/569829630.db2.gz UWNIQFODGGRYET-KBMIEXCESA-N 1 0 496.677 4.432 50 0 JIAARO O=C(CC[N@H+]1Cc2ccccc2O[C@@H](c2ccccc2)C1)N1CCC([C@@H](O)c2cccnc2)CC1 ZINC000104457299 569845757 /nfs/dbraw/zinc/84/57/57/569845757.db2.gz QLWHVNYQJZDFPT-XRKRLSELSA-N 1 0 471.601 4.380 50 0 JIAARO O=C(NCc1cccnc1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](CCc3ccccc3)C[C@H]12 ZINC000104917142 569847029 /nfs/dbraw/zinc/84/70/29/569847029.db2.gz RHMBWQDSBGBJGS-AZGAKELHSA-N 1 0 494.561 4.322 50 0 JIAARO CC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)C[C@H](O)COC(C)C ZINC000105003281 569849202 /nfs/dbraw/zinc/84/92/02/569849202.db2.gz SZMXNXCZQRPVEW-WIOPSUGQSA-N 1 0 488.694 4.484 50 0 JIAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)C[C@H](O)COCC(C)C ZINC000105003359 569849526 /nfs/dbraw/zinc/84/95/26/569849526.db2.gz QRGZBJLSJXOBHE-WIOPSUGQSA-N 1 0 488.694 4.307 50 0 JIAARO CC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1C)C[C@H](O)Cc1ccccc1 ZINC000105004394 569849616 /nfs/dbraw/zinc/84/96/16/569849616.db2.gz WXCATHIYEHFGLP-ILBGXUMGSA-N 1 0 478.658 4.487 50 0 JIAARO C[C@@H]1C[C@H](C)C[N@@H+](CCCN2C(=O)c3nc4ccccc4n3C[C@]2(C)C(=O)NC2CCCCCC2)C1 ZINC000105470133 569853049 /nfs/dbraw/zinc/85/30/49/569853049.db2.gz HSNBAEHROYSCRL-UETOGOEVSA-N 1 0 493.696 4.458 50 0 JIAARO O=C(NC[C@H]1CCCC[N@@H+]1Cc1ccccc1)[C@H]1CCCN(C(=O)c2ccccc2OC(F)F)C1 ZINC000107345267 569856371 /nfs/dbraw/zinc/85/63/71/569856371.db2.gz ZSMVJRBPOUOLDJ-FCHUYYIVSA-N 1 0 485.575 4.311 50 0 JIAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1[S@@]2=O ZINC000169678610 569869153 /nfs/dbraw/zinc/86/91/53/569869153.db2.gz ZXZHKBALOLLGBT-DGOBPVDHSA-N 1 0 487.625 4.228 50 0 JIAARO CCC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1C)C[C@@H](O)COC(C)C ZINC000169679251 569869623 /nfs/dbraw/zinc/86/96/23/569869623.db2.gz JQUDEFAMVSQVAS-FYYLOGMGSA-N 1 0 474.667 4.059 50 0 JIAARO CCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000169679349 569869664 /nfs/dbraw/zinc/86/96/64/569869664.db2.gz XOVIIFHZYVUAEM-CTNGQTDRSA-N 1 0 451.920 4.358 50 0 JIAARO CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1)C[C@H]1CCCO1 ZINC000245280847 570062092 /nfs/dbraw/zinc/06/20/92/570062092.db2.gz UOOAVECXJGMSEM-LADGPHEKSA-N 1 0 483.584 4.397 50 0 JIAARO CCC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(OC)cc1)CC(C)C ZINC000245327435 570065331 /nfs/dbraw/zinc/06/53/31/570065331.db2.gz JHQVMWAYPBUIIJ-GBXCKJPGSA-N 1 0 474.667 4.381 50 0 JIAARO CC1=NN(c2ccccc2)C(=O)[C@]12Cc1ccc(Cl)cc1N1CCN(c3ccccn3)C[C@H]12 ZINC000247999547 570072508 /nfs/dbraw/zinc/07/25/08/570072508.db2.gz FDKNVVGJYKWZAB-JYFHCDHNSA-N 1 0 457.965 4.395 50 0 JIAARO CCn1c(C[N@@H+]2CCC[C@H](C(=O)N3CCN(c4cccc(C)c4C)CC3)C2)nc2ccccc21 ZINC000249693031 570078693 /nfs/dbraw/zinc/07/86/93/570078693.db2.gz NILXDZFSBOIHMR-QHCPKHFHSA-N 1 0 459.638 4.234 50 0 JIAARO CC1(C)CCc2c(cc(OCC(=O)NC[C@@H]3CCC[N@@H+]4CCCC[C@H]34)c3c4c(c(=O)oc23)CCC4)O1 ZINC000253399543 570096410 /nfs/dbraw/zinc/09/64/10/570096410.db2.gz DAMYQNBXWVLRHT-PGRDOPGGSA-N 1 0 494.632 4.145 50 0 JIAARO c1ccc(Cn2nc(C[NH2+]CCCSc3nnnn3-c3ccccc3)c(-c3ccccc3)n2)cc1 ZINC000261492529 570170112 /nfs/dbraw/zinc/17/01/12/570170112.db2.gz GFTUHPGMPWMJRQ-UHFFFAOYSA-N 1 0 482.617 4.241 50 0 JIAARO O=C(Nc1cnn(-c2ccc(C(=O)NC[C@@H](c3ccc(F)cc3)[NH+]3CCCC3)cc2)c1)c1ccoc1 ZINC000299789319 570176870 /nfs/dbraw/zinc/17/68/70/570176870.db2.gz ZZMPIVMRXZZMTG-VWLOTQADSA-N 1 0 487.535 4.424 50 0 JIAARO