smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(-n2nc(C(=O)N3CCN(c4cccc[nH+]4)CC3)c3ccccc3c2=O)c(OC)c1 ZINC000002943017 194175557 /nfs/dbraw/zinc/17/55/57/194175557.db2.gz VITRQDPUGWIQFX-UHFFFAOYSA-N 1 2 471.517 2.760 50 0 JFAALO CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[N@@H+](C)C3)cc1 ZINC000003006936 194202399 /nfs/dbraw/zinc/20/23/99/194202399.db2.gz IRHXRNBVRZCRHB-UHFFFAOYSA-N 1 2 478.640 2.898 50 0 JFAALO CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[N@H+](C)C3)cc1 ZINC000003006936 194202402 /nfs/dbraw/zinc/20/24/02/194202402.db2.gz IRHXRNBVRZCRHB-UHFFFAOYSA-N 1 2 478.640 2.898 50 0 JFAALO C[C@@H](NC(=O)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009338039 194699255 /nfs/dbraw/zinc/69/92/55/194699255.db2.gz DZGQHIJVYGDZAR-DYESRHJHSA-N 1 2 454.552 2.821 50 0 JFAALO CCCCn1c(CCC(=O)N2CCN(c3cccc[nH+]3)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000012603261 195048349 /nfs/dbraw/zinc/04/83/49/195048349.db2.gz NFFUGGMQUQFESS-UHFFFAOYSA-N 1 2 498.653 2.763 50 0 JFAALO Cn1cc[nH+]c1[C@@H](NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1ccccc1F ZINC000012604196 195049059 /nfs/dbraw/zinc/04/90/59/195049059.db2.gz MJBLOGQEQUVULU-NYHFZMIOSA-N 1 2 450.470 2.589 50 0 JFAALO COc1ccc(OCC[NH+]2CCN(C(=O)NCc3ccc(NC(=O)C4CC4)cc3)CC2)cc1 ZINC000012751655 195106148 /nfs/dbraw/zinc/10/61/48/195106148.db2.gz MFFKWRGDDMOSCF-UHFFFAOYSA-N 1 2 452.555 2.950 50 0 JFAALO CCn1c(SCC(=O)N2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)nnc1-c1ccco1 ZINC000012789781 195130972 /nfs/dbraw/zinc/13/09/72/195130972.db2.gz XZFNEYVPBXJTQU-UHFFFAOYSA-N 1 2 453.568 2.929 50 0 JFAALO C[C@@H](NC(=O)c1ccc2c(c1)C(=O)N(CCC[NH+]1CCOCC1)C2=O)c1ccc(F)cc1F ZINC000012800919 195139362 /nfs/dbraw/zinc/13/93/62/195139362.db2.gz BCOJGMUHVSLKPG-OAHLLOKOSA-N 1 2 457.477 2.774 50 0 JFAALO Cc1ccc(O[C@H](C)C(=O)Nc2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2Cl)cc1 ZINC000012802268 195140030 /nfs/dbraw/zinc/14/00/30/195140030.db2.gz IPQQEHQWPAJHBM-MRXNPFEDSA-N 1 2 451.976 2.991 50 0 JFAALO CN(CC(=O)Nc1ccccc1Br)CC(=O)N1CC[NH+](Cc2ccccc2F)CC1 ZINC000012805338 195141161 /nfs/dbraw/zinc/14/11/61/195141161.db2.gz CWBXRRNDNYFYEI-UHFFFAOYSA-N 1 2 477.378 2.803 50 0 JFAALO O=S(=O)(c1ccc(F)cc1F)N1CCN(c2[nH+]cnc3c2cnn3-c2ccccc2)CC1 ZINC000012809231 195143374 /nfs/dbraw/zinc/14/33/74/195143374.db2.gz FDCVZLLNPTYIPA-UHFFFAOYSA-N 1 2 456.478 2.605 50 0 JFAALO CS(=O)(=O)NCCc1ccc(C(=O)CSc2[nH+]cnc3c2cnn3-c2ccccc2)s1 ZINC000012812968 195145340 /nfs/dbraw/zinc/14/53/40/195145340.db2.gz QERMNBGVBLDTOQ-UHFFFAOYSA-N 1 2 473.605 2.944 50 0 JFAALO O=C([C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CC[NH+](Cc2ccccc2F)CC1 ZINC000020608527 195182049 /nfs/dbraw/zinc/18/20/49/195182049.db2.gz GMUCBVZMYGLRQO-IBGZPJMESA-N 1 2 463.550 2.710 50 0 JFAALO C[NH+]1CCN(C2(CNC(=O)COc3cc(O)c4c(c3)OC(C)(C)CC4=O)CCCCC2)CC1 ZINC000020624329 195191193 /nfs/dbraw/zinc/19/11/93/195191193.db2.gz VUAPXASYYCXBHO-UHFFFAOYSA-N 1 2 459.587 2.581 50 0 JFAALO COC(=O)c1c(OCCc2ccccn2)cc(=O)n2c1CC[N@H+](Cc1c(F)cccc1F)CC2 ZINC000020909931 195245889 /nfs/dbraw/zinc/24/58/89/195245889.db2.gz LFPSCLADSVZHNA-UHFFFAOYSA-N 1 2 469.488 2.988 50 0 JFAALO COC(=O)c1c(OCCc2ccccn2)cc(=O)n2c1CC[N@@H+](Cc1c(F)cccc1F)CC2 ZINC000020909931 195245891 /nfs/dbraw/zinc/24/58/91/195245891.db2.gz LFPSCLADSVZHNA-UHFFFAOYSA-N 1 2 469.488 2.988 50 0 JFAALO CCOC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CC[N@H+]1CC(=O)Nc1ccc2c(c1)OCCO2 ZINC000020932351 195251856 /nfs/dbraw/zinc/25/18/56/195251856.db2.gz YNLUJBUDSBCCRZ-LJQANCHMSA-N 1 2 470.522 2.966 50 0 JFAALO CCOC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1CC(=O)Nc1ccc2c(c1)OCCO2 ZINC000020932351 195251859 /nfs/dbraw/zinc/25/18/59/195251859.db2.gz YNLUJBUDSBCCRZ-LJQANCHMSA-N 1 2 470.522 2.966 50 0 JFAALO Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)CC2)cc1C ZINC000021330361 195294748 /nfs/dbraw/zinc/29/47/48/195294748.db2.gz QLVSKQCIVRXXCP-UHFFFAOYSA-N 1 2 499.633 2.777 50 0 JFAALO COc1ccc(C[N@H+](C)CC(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)cc1OC ZINC000021472264 195302598 /nfs/dbraw/zinc/30/25/98/195302598.db2.gz UZZQYCLXHHSICG-ROUUACIJSA-N 1 2 491.610 2.572 50 0 JFAALO COc1ccc(C[N@@H+](C)CC(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)cc1OC ZINC000021472264 195302602 /nfs/dbraw/zinc/30/26/02/195302602.db2.gz UZZQYCLXHHSICG-ROUUACIJSA-N 1 2 491.610 2.572 50 0 JFAALO CC[N@H+](CCCNC(=O)[C@H]1CCCN1c1nnc(N2CCCC2=O)s1)c1cccc(C)c1 ZINC000021927164 195334653 /nfs/dbraw/zinc/33/46/53/195334653.db2.gz DFGOMZMIYBWEHT-LJQANCHMSA-N 1 2 456.616 2.975 50 0 JFAALO CC[N@@H+](CCCNC(=O)[C@H]1CCCN1c1nnc(N2CCCC2=O)s1)c1cccc(C)c1 ZINC000021927164 195334655 /nfs/dbraw/zinc/33/46/55/195334655.db2.gz DFGOMZMIYBWEHT-LJQANCHMSA-N 1 2 456.616 2.975 50 0 JFAALO CCCn1c(N)c(C(=O)C[N@H+](C)[C@@H](C)c2cccc(NC(=O)c3ccccc3)c2)c(=O)[nH]c1=O ZINC000057763562 195359489 /nfs/dbraw/zinc/35/94/89/195359489.db2.gz UQPQGMNFTHREDK-INIZCTEOSA-N 1 2 463.538 2.657 50 0 JFAALO CCCn1c(N)c(C(=O)C[N@@H+](C)[C@@H](C)c2cccc(NC(=O)c3ccccc3)c2)c(=O)[nH]c1=O ZINC000057763562 195359492 /nfs/dbraw/zinc/35/94/92/195359492.db2.gz UQPQGMNFTHREDK-INIZCTEOSA-N 1 2 463.538 2.657 50 0 JFAALO CON(C)S(=O)(=O)c1cc(C(=O)Nc2cccc(C[NH+]3CCN(C)CC3)c2)ccc1Cl ZINC000058065406 195363857 /nfs/dbraw/zinc/36/38/57/195363857.db2.gz DDIUEUJKFGACFT-UHFFFAOYSA-N 1 2 466.991 2.522 50 0 JFAALO O=C(CS(=O)(=O)Cc1cccc(Br)c1)NCc1cccc(Cn2cc[nH+]c2)c1 ZINC000058283382 195376138 /nfs/dbraw/zinc/37/61/38/195376138.db2.gz OJIGITCHEWMLAI-UHFFFAOYSA-N 1 2 462.369 2.925 50 0 JFAALO O=C1NC(=S)NC(=O)C1=C1C=C(c2ccccc2)[N@H+](CCN2CCOCC2)[C@H]2CCCC[C@@H]12 ZINC000096346841 130074371 /nfs/dbraw/zinc/07/43/71/130074371.db2.gz QXGPZMFKSMMFLJ-ICSRJNTNSA-N 1 2 466.607 2.902 50 0 JFAALO O=C1NC(=S)NC(=O)C1=C1C=C(c2ccccc2)[N@@H+](CCN2CCOCC2)[C@H]2CCCC[C@@H]12 ZINC000096346841 130074373 /nfs/dbraw/zinc/07/43/73/130074373.db2.gz QXGPZMFKSMMFLJ-ICSRJNTNSA-N 1 2 466.607 2.902 50 0 JFAALO CC(C)(C)c1cc(N2CCOCC2)nc(SCc2cccc(C(=O)NCC[NH+]3CCOCC3)c2)n1 ZINC000036070806 519001718 /nfs/dbraw/zinc/00/17/18/519001718.db2.gz XWARLDLBOYJWRZ-UHFFFAOYSA-N 1 2 499.681 2.965 50 0 JFAALO CC(=O)N(CC[NH+]1CCOCC1)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1 ZINC000036121297 519464088 /nfs/dbraw/zinc/46/40/88/519464088.db2.gz BRXOEOCVQASTNT-QFIPXVFZSA-N 1 2 475.586 2.573 50 0 JFAALO CCOC(=O)C1=C(CN2CC[NH+](Cc3csc(-c4ccccc4)n3)CC2)NC(=O)N[C@@H]1CC ZINC000022784765 520515351 /nfs/dbraw/zinc/51/53/51/520515351.db2.gz QRYPWEOWMVIVIB-LJQANCHMSA-N 1 2 469.611 2.836 50 0 JFAALO CCCCn1c2nc(CN3CC[NH+](Cc4nc5ccccc5s4)CC3)n(CC)c2c(=O)[nH]c1=O ZINC000022808955 521374809 /nfs/dbraw/zinc/37/48/09/521374809.db2.gz TWXVRLCLHQOZSK-UHFFFAOYSA-N 1 2 481.626 2.634 50 0 JFAALO COC(=O)c1c(OC(C)C)cc(=O)n2c1CC[N@H+](Cc1cnn(-c3ccccc3OC)c1)CC2 ZINC000014978731 521775793 /nfs/dbraw/zinc/77/57/93/521775793.db2.gz BNQCTYBHLJHQMG-UHFFFAOYSA-N 1 2 466.538 2.675 50 0 JFAALO COC(=O)c1c(OC(C)C)cc(=O)n2c1CC[N@@H+](Cc1cnn(-c3ccccc3OC)c1)CC2 ZINC000014978731 521775803 /nfs/dbraw/zinc/77/58/03/521775803.db2.gz BNQCTYBHLJHQMG-UHFFFAOYSA-N 1 2 466.538 2.675 50 0 JFAALO COC(=O)c1c(OC[C@@H]2CCCCO2)cc(=O)n2c1CC[N@H+](Cc1cccc(F)c1F)CC2 ZINC000014881689 521782159 /nfs/dbraw/zinc/78/21/59/521782159.db2.gz PEMMJHKQXRPNLD-KRWDZBQOSA-N 1 2 462.493 2.919 50 0 JFAALO COC(=O)c1c(OC[C@@H]2CCCCO2)cc(=O)n2c1CC[N@@H+](Cc1cccc(F)c1F)CC2 ZINC000014881689 521782165 /nfs/dbraw/zinc/78/21/65/521782165.db2.gz PEMMJHKQXRPNLD-KRWDZBQOSA-N 1 2 462.493 2.919 50 0 JFAALO CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N1CC[NH+](C/C=C\c3ccccc3)CC1)n2C ZINC000034675293 521994108 /nfs/dbraw/zinc/99/41/08/521994108.db2.gz WWKZLKQFVPJYBC-YFHOEESVSA-N 1 2 495.649 2.614 50 0 JFAALO COCCn1c(C)cc(O)c([C@H](c2ccncc2)[NH+]2CCN(c3ccccc3F)CC2)c1=O ZINC000022697908 522064577 /nfs/dbraw/zinc/06/45/77/522064577.db2.gz PAHOILUXEUSGLI-DEOSSOPVSA-N 1 2 452.530 2.954 50 0 JFAALO COCCn1c(C)cc(O)c([C@@H](c2ccncc2)[NH+]2CCN(c3ccccc3F)CC2)c1=O ZINC000022697910 522065211 /nfs/dbraw/zinc/06/52/11/522065211.db2.gz PAHOILUXEUSGLI-XMMPIXPASA-N 1 2 452.530 2.954 50 0 JFAALO COCCn1c(SCC(=O)N2CC[NH+](CCOc3ccccc3)CC2)nnc1-c1ccccc1 ZINC000012352237 522070158 /nfs/dbraw/zinc/07/01/58/522070158.db2.gz IYQMLWIINXVXHR-UHFFFAOYSA-N 1 2 481.622 2.907 50 0 JFAALO COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCCc3cccc(Cl)c3)[N@H+](Cc3cccc(OC)c3)C2)nn1 ZINC000014992938 522326130 /nfs/dbraw/zinc/32/61/30/522326130.db2.gz XFNOWXRXDLFISN-OFNKIYASSA-N 1 2 497.983 2.901 50 0 JFAALO COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCCc3cccc(Cl)c3)[N@@H+](Cc3cccc(OC)c3)C2)nn1 ZINC000014992938 522326140 /nfs/dbraw/zinc/32/61/40/522326140.db2.gz XFNOWXRXDLFISN-OFNKIYASSA-N 1 2 497.983 2.901 50 0 JFAALO COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCc3ccc(OC)cc3)[N@H+](Cc3ccc(OC)c(C)c3)C2)nn1 ZINC000012280388 522326436 /nfs/dbraw/zinc/32/64/36/522326436.db2.gz RTJMDZQMXBRSHH-OFNKIYASSA-N 1 2 493.564 2.522 50 0 JFAALO COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCc3ccc(OC)cc3)[N@@H+](Cc3ccc(OC)c(C)c3)C2)nn1 ZINC000012280388 522326449 /nfs/dbraw/zinc/32/64/49/522326449.db2.gz RTJMDZQMXBRSHH-OFNKIYASSA-N 1 2 493.564 2.522 50 0 JFAALO COc1ccc(-c2cc3c4nnc(CCC(=O)N5CCN(c6cccc[nH+]6)CC5)n4ccn3n2)cc1 ZINC000064947049 523121029 /nfs/dbraw/zinc/12/10/29/523121029.db2.gz PZQFVSFKALRRIW-UHFFFAOYSA-N 1 2 482.548 2.729 50 0 JFAALO CCn1c(C)[nH+]c2cc(NS(=O)(=O)c3ccccc3)cc(C(=O)N3CCC[C@H]3C(=O)OC)c21 ZINC000014984944 523146757 /nfs/dbraw/zinc/14/67/57/523146757.db2.gz YJHQSOALIJCKEC-FQEVSTJZSA-N 1 2 470.551 2.943 50 0 JFAALO CCn1c(C[N@H+](C)Cc2ccc(OC)c(OC)c2OC)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000016561887 523185968 /nfs/dbraw/zinc/18/59/68/523185968.db2.gz WENXRFPNSFFUAE-UHFFFAOYSA-N 1 2 476.599 2.964 50 0 JFAALO CCn1c(C[N@@H+](C)Cc2ccc(OC)c(OC)c2OC)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000016561887 523185980 /nfs/dbraw/zinc/18/59/80/523185980.db2.gz WENXRFPNSFFUAE-UHFFFAOYSA-N 1 2 476.599 2.964 50 0 JFAALO COc1ccc(-n2c(=O)c3c4c(sc3nc2SCCN2CCOCC2)C[N@@H+](C)CC4)cc1 ZINC000020440989 523309450 /nfs/dbraw/zinc/30/94/50/523309450.db2.gz KAMPPXCCQITDLT-UHFFFAOYSA-N 1 2 472.636 2.868 50 0 JFAALO COc1ccc(-n2c(=O)c3c4c(sc3nc2SCCN2CCOCC2)C[N@H+](C)CC4)cc1 ZINC000020440989 523309459 /nfs/dbraw/zinc/30/94/59/523309459.db2.gz KAMPPXCCQITDLT-UHFFFAOYSA-N 1 2 472.636 2.868 50 0 JFAALO COCC[NH+]1CCN(C(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CC4)c2C2CC2)CC1 ZINC000014984370 523854543 /nfs/dbraw/zinc/85/45/43/523854543.db2.gz HNCWFJHZEIGJCU-UHFFFAOYSA-N 1 2 458.566 2.710 50 0 JFAALO C[NH+]1CCN(S(=O)(=O)c2cccc(NC(=O)Cc3csc(Cc4ccccc4)n3)c2)CC1 ZINC000048333450 523916592 /nfs/dbraw/zinc/91/65/92/523916592.db2.gz WTSLTFPLVOKNNH-UHFFFAOYSA-N 1 2 470.620 2.851 50 0 JFAALO COC(=O)c1[nH]c2cc(C)ccc2c1NC(=O)CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020357514 524022816 /nfs/dbraw/zinc/02/28/16/524022816.db2.gz KALQQUXCVIQCMT-UHFFFAOYSA-N 1 2 464.522 2.748 50 0 JFAALO CCc1ccc2oc(=O)cc(C[NH+]3CCN(CC(=O)N4CCN(c5ccc(F)cc5)CC4)CC3)c2c1 ZINC000033088053 524060920 /nfs/dbraw/zinc/06/09/20/524060920.db2.gz UXSFWLYIVJHPOH-UHFFFAOYSA-N 1 2 492.595 2.961 50 0 JFAALO CCc1ccc2oc(=O)cc(CN3CC[NH+](CC(=O)N4CCN(c5ccc(F)cc5)CC4)CC3)c2c1 ZINC000033088053 524060924 /nfs/dbraw/zinc/06/09/24/524060924.db2.gz UXSFWLYIVJHPOH-UHFFFAOYSA-N 1 2 492.595 2.961 50 0 JFAALO Cc1cccc(C(=O)Nc2nc3c(s2)C(=O)C[C@H](C(=O)NCC(C)(C)[NH+]2CCOCC2)C3)c1C ZINC000014883793 524222603 /nfs/dbraw/zinc/22/26/03/524222603.db2.gz TUIQDDIHKSFWMZ-QGZVFWFLSA-N 1 2 484.622 2.984 50 0 JFAALO COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N3CCN(c4cccc[nH+]4)CC3)c2)cc1 ZINC000016637958 524357917 /nfs/dbraw/zinc/35/79/17/524357917.db2.gz FAMXKJJKYZNDKW-UHFFFAOYSA-N 1 2 466.563 2.878 50 0 JFAALO Cc1ccc(CN(CC[NH+]2CCOCC2)Cc2nc(C(=O)NCCc3ccccn3)co2)c(C)c1 ZINC000036082852 524407332 /nfs/dbraw/zinc/40/73/32/524407332.db2.gz ZWUYUKOKABMJAO-UHFFFAOYSA-N 1 2 477.609 2.993 50 0 JFAALO Cc1ccc(C[N@@H+]2CCc3c(c(C(=O)N4CCNC(=O)CC4)nn3CCc3ccccc3)C2)o1 ZINC000014740935 524476766 /nfs/dbraw/zinc/47/67/66/524476766.db2.gz OMKSCIMLXXQACH-UHFFFAOYSA-N 1 2 461.566 2.548 50 0 JFAALO Cc1ccc(C[N@H+]2CCc3c(c(C(=O)N4CCNC(=O)CC4)nn3CCc3ccccc3)C2)o1 ZINC000014740935 524476776 /nfs/dbraw/zinc/47/67/76/524476776.db2.gz OMKSCIMLXXQACH-UHFFFAOYSA-N 1 2 461.566 2.548 50 0 JFAALO COc1ccccc1NC(=O)Cn1cc(OC)c(=O)cc1C[NH+]1CCN(c2ccccc2)CC1 ZINC000022698656 524606486 /nfs/dbraw/zinc/60/64/86/524606486.db2.gz PZYMWWKXWQQSFQ-UHFFFAOYSA-N 1 2 462.550 2.826 50 0 JFAALO C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3cccc(C[NH+]4CCOCC4)c3)cc2)C[C@H](C)O1 ZINC000048302818 524659738 /nfs/dbraw/zinc/65/97/38/524659738.db2.gz RMRARNLXVZSWPX-OALUTQOASA-N 1 2 473.595 2.569 50 0 JFAALO Cc1ccc(Cl)cc1N1CC[NH+](CCNS(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)CC1 ZINC000033077188 524735054 /nfs/dbraw/zinc/73/50/54/524735054.db2.gz YINBNIMTBFJJGK-UHFFFAOYSA-N 1 2 460.987 2.590 50 0 JFAALO COc1ccc(S(=O)(=O)N(CCC[NH+]2CCOCC2)Cc2ccc(OC)c(OC)c2)cc1 ZINC000020478777 525013993 /nfs/dbraw/zinc/01/39/93/525013993.db2.gz LQDRDRPBNJRSBA-UHFFFAOYSA-N 1 2 464.584 2.626 50 0 JFAALO COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCC[NH+]4CCOCC4)cc3N2)cc1 ZINC000012468775 525426765 /nfs/dbraw/zinc/42/67/65/525426765.db2.gz ZDAYBSLVLDJDCY-SJLPKXTDSA-N 1 2 453.465 2.614 50 0 JFAALO COc1ccc([C@]2(C)NC(=O)N(CC(=O)N[C@@H](c3[nH+]ccn3C)c3ccc(Cl)cc3)C2=O)cc1 ZINC000021601002 525444518 /nfs/dbraw/zinc/44/45/18/525444518.db2.gz NISVZLFPEQUSLE-YKSBVNFPSA-N 1 2 481.940 2.755 50 0 JFAALO Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3cccc[nH+]3)CC2)Cc2ccco2)cc1 ZINC000014242367 525503511 /nfs/dbraw/zinc/50/35/11/525503511.db2.gz VXMICBVYCNCLHP-UHFFFAOYSA-N 1 2 454.552 2.523 50 0 JFAALO Cc1ccc(S(=O)(=O)Nc2ccc(C3(C(=O)NCC[NH+]4CCOCC4)CC3)cc2)cc1C ZINC000033115496 525603168 /nfs/dbraw/zinc/60/31/68/525603168.db2.gz ORPXJOILXFWLCQ-UHFFFAOYSA-N 1 2 457.596 2.584 50 0 JFAALO C[C@H](OC[C@@H](O)C[NH+]1CCN(S(=O)(=O)c2cccc(F)c2)CC1)c1ccc(Cl)cc1 ZINC000014200867 525903582 /nfs/dbraw/zinc/90/35/82/525903582.db2.gz ZDYHUAWDWKAAFB-JXFKEZNVSA-N 1 2 456.967 2.924 50 0 JFAALO COc1cccc(C[NH+]2CCN(C(=O)c3cn(CC(C)C)cc(C(=O)NC(C)C)c3=O)CC2)c1 ZINC000014888784 525944553 /nfs/dbraw/zinc/94/45/53/525944553.db2.gz YDNPEVMTLRHWKR-UHFFFAOYSA-N 1 2 468.598 2.609 50 0 JFAALO O=C([C@H]1CCCN(c2nc3cccnc3s2)C1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000033045122 526539018 /nfs/dbraw/zinc/53/90/18/526539018.db2.gz FDYXPYSOKKBBOZ-SFHVURJKSA-N 1 2 465.579 2.981 50 0 JFAALO O=C(c1ccc2nc(N3CCOCC3)sc2c1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020415035 526736462 /nfs/dbraw/zinc/73/64/62/526736462.db2.gz LDUAJXVZHRUFPC-UHFFFAOYSA-N 1 2 466.563 2.820 50 0 JFAALO O=C(CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)N(C1CC1)[C@H]1CCS(=O)(=O)C1 ZINC000022793514 526766734 /nfs/dbraw/zinc/76/67/34/526766734.db2.gz GNVCZUQXWSBTIJ-DEOSSOPVSA-N 1 2 467.635 2.572 50 0 JFAALO O=C(CN1CC[NH+](Cc2ccc3c(c2)CCO3)CC1)Nc1ccccc1C(=O)NCc1ccco1 ZINC000022804579 526773904 /nfs/dbraw/zinc/77/39/04/526773904.db2.gz XCVIVGGYFHMBRG-UHFFFAOYSA-N 1 2 474.561 2.901 50 0 JFAALO O=C(CN1CC[NH+](Cc2ccsc2)CC1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl ZINC000022789857 526777300 /nfs/dbraw/zinc/77/73/00/526777300.db2.gz CHXXOTJUDLEBFT-UHFFFAOYSA-N 1 2 483.059 2.942 50 0 JFAALO O=C(c1ccco1)N1CC[NH+]([C@@H]2CCCC[C@@H]2NS(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000036123763 526831058 /nfs/dbraw/zinc/83/10/58/526831058.db2.gz CJPNFQCIKJAWCO-RBUKOAKNSA-N 1 2 451.976 2.981 50 0 JFAALO O=C(N[C@@H](C[NH+]1CCOCC1)c1ccccc1)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 ZINC000016831156 526856349 /nfs/dbraw/zinc/85/63/49/526856349.db2.gz JADOPTPLLDPOKE-QHCPKHFHSA-N 1 2 493.576 2.555 50 0 JFAALO Cc1sc2nc(CN3CC[NH+]([C@@H](C)C(=O)Nc4ccc5c(c4)OCCO5)CC3)[nH]c(=O)c2c1C ZINC000022798742 526891909 /nfs/dbraw/zinc/89/19/09/526891909.db2.gz GPVLYEWVRYDJNX-HNNXBMFYSA-N 1 2 483.594 2.517 50 0 JFAALO NC(=O)[C@H]1CCCCN1C(=O)CN1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022787182 526999738 /nfs/dbraw/zinc/99/97/38/526999738.db2.gz JQUFKUPCMLSJDL-JOCHJYFZSA-N 1 2 456.537 2.538 50 0 JFAALO O=C(C[S@](=O)Cc1cnn(-c2ccccc2)c1-n1cccc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000021651104 527192959 /nfs/dbraw/zinc/19/29/59/527192959.db2.gz JWWSOZKLAUPQTG-UMSFTDKQSA-N 1 2 474.590 2.656 50 0 JFAALO Cc1nc2n(n1)C(=O)C([C@@H](c1cccc(Br)c1)[NH+]1CCC(C(N)=O)CC1)S2 ZINC000022627530 527206135 /nfs/dbraw/zinc/20/61/35/527206135.db2.gz BBNDSXGWNVPPOE-CQSZACIVSA-N 1 2 450.362 2.854 50 0 JFAALO O=C(Cc1cccc(F)c1)NCc1nnc2n1CC[N@@H+](Cc1cc3c(cc1Cl)OCO3)CC2 ZINC000020451138 527265092 /nfs/dbraw/zinc/26/50/92/527265092.db2.gz LIJXIPITEXGHIH-UHFFFAOYSA-N 1 2 471.920 2.717 50 0 JFAALO O=C(Cc1cccc(F)c1)NCc1nnc2n1CC[N@H+](Cc1cc3c(cc1Cl)OCO3)CC2 ZINC000020451138 527265100 /nfs/dbraw/zinc/26/51/00/527265100.db2.gz LIJXIPITEXGHIH-UHFFFAOYSA-N 1 2 471.920 2.717 50 0 JFAALO Cn1cc[nH+]c1[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(Cl)cc1 ZINC000012524809 527465104 /nfs/dbraw/zinc/46/51/04/527465104.db2.gz AYRLNSQRAPHXPM-HXUWFJFHSA-N 1 2 474.970 2.614 50 0 JFAALO O=C(NCCCN1CCCC1=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)Nc2ccc(F)cc2)CC1 ZINC000036311025 527662889 /nfs/dbraw/zinc/66/28/89/527662889.db2.gz ADQIKLOHFHIYOZ-QHCPKHFHSA-N 1 2 473.593 2.663 50 0 JFAALO O=C(NCCC[NH+]1CCOCC1)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 ZINC000012525837 527671871 /nfs/dbraw/zinc/67/18/71/527671871.db2.gz LYDSCJCCEFEQTI-UHFFFAOYSA-N 1 2 471.501 2.958 50 0 JFAALO COc1ccccc1Cn1c(=O)c2ccc(C(=O)NCCC[NH+]3CCOCC3)cc2[nH]c1=S ZINC000003051948 554424721 /nfs/dbraw/zinc/42/47/21/554424721.db2.gz JAMZHIWFKRACKT-UHFFFAOYSA-N 1 2 468.579 2.568 50 0 JFAALO CC(C)(C)OC(=O)N[C@H](CC(=O)OCc1ccccc1)C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000008439702 554590782 /nfs/dbraw/zinc/59/07/82/554590782.db2.gz DKPLYQSFTMZFGQ-HXUWFJFHSA-N 1 2 468.554 2.757 50 0 JFAALO COc1ccc([C@H](CNC(=O)[C@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)[NH+]2CCCCC2)cc1 ZINC000008751616 554653440 /nfs/dbraw/zinc/65/34/40/554653440.db2.gz IYZWCAWFALEORB-PKTZIBPZSA-N 1 2 496.633 2.952 50 0 JFAALO COc1ccc([C@@H](CNC(=O)[C@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)[NH+]2CCCCC2)cc1 ZINC000008751611 554653463 /nfs/dbraw/zinc/65/34/63/554653463.db2.gz IYZWCAWFALEORB-DHIUTWEWSA-N 1 2 496.633 2.952 50 0 JFAALO CC[C@@H]1Cc2c3ccccc3[nH]c2[C@H](c2c(O)[nH]c(=O)n(CCc3ccc(OC)c(OC)c3)c2=O)[NH2+]1 ZINC000008764322 554664653 /nfs/dbraw/zinc/66/46/53/554664653.db2.gz JCKLMQLGCFUQED-GYCJOSAFSA-N 1 2 490.560 2.997 50 0 biogenic JFAALO CC[C@@H]1Cc2c3ccccc3[nH]c2[C@H](c2c(=O)[nH]c(=O)n(CCc3ccc(OC)c(OC)c3)c2O)[NH2+]1 ZINC000008764322 554664655 /nfs/dbraw/zinc/66/46/55/554664655.db2.gz JCKLMQLGCFUQED-GYCJOSAFSA-N 1 2 490.560 2.997 50 0 biogenic JFAALO C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)C[N@@H+]2CCC[C@@H]2c2ccc3c(c2)OCCO3)C1=O ZINC000008942382 554832100 /nfs/dbraw/zinc/83/21/00/554832100.db2.gz FGTDBTKNSGMOBC-FQRUVTKNSA-N 1 2 478.549 2.569 50 0 JFAALO C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)C[N@H+]2CCC[C@@H]2c2ccc3c(c2)OCCO3)C1=O ZINC000008942382 554832103 /nfs/dbraw/zinc/83/21/03/554832103.db2.gz FGTDBTKNSGMOBC-FQRUVTKNSA-N 1 2 478.549 2.569 50 0 JFAALO S=C(N=P(c1ccccc1)(N1CCOCC1)N1CCOCC1)NCc1cn2ccccc2[nH+]1 ZINC000009086932 554889345 /nfs/dbraw/zinc/88/93/45/554889345.db2.gz XMKNWFRFADENST-UHFFFAOYSA-N 1 2 484.566 2.730 50 0 JFAALO CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)C[N@H+]1CCC[C@H](C(=O)OCC)C1 ZINC000009216049 554984194 /nfs/dbraw/zinc/98/41/94/554984194.db2.gz OYBIDDBYSQBYJJ-AWEZNQCLSA-N 1 2 461.515 2.575 50 0 JFAALO CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)C[N@@H+]1CCC[C@H](C(=O)OCC)C1 ZINC000009216049 554984198 /nfs/dbraw/zinc/98/41/98/554984198.db2.gz OYBIDDBYSQBYJJ-AWEZNQCLSA-N 1 2 461.515 2.575 50 0 JFAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccccc1)N1CCN(C(=O)c2cccs2)CC1 ZINC000009222148 554990662 /nfs/dbraw/zinc/99/06/62/554990662.db2.gz DMKNRVXQAWOWRH-UHFFFAOYSA-N 1 2 464.576 2.954 50 0 JFAALO C[C@@H](NC(=O)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009338037 555106025 /nfs/dbraw/zinc/10/60/25/555106025.db2.gz DZGQHIJVYGDZAR-UTKZUKDTSA-N 1 2 454.552 2.821 50 0 JFAALO CN(CC(=O)N[C@@H](c1[nH+]ccn1C)c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000009377769 555139532 /nfs/dbraw/zinc/13/95/32/555139532.db2.gz YZLWMDVYJZHLOW-LJQANCHMSA-N 1 2 450.923 2.739 50 0 JFAALO C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CC[N@@H+](C)C4)cc2)C1 ZINC000009391453 555154799 /nfs/dbraw/zinc/15/47/99/555154799.db2.gz DHZAFPPAOWNXBI-CQSZACIVSA-N 1 2 476.624 2.508 50 0 JFAALO C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CC[N@H+](C)C4)cc2)C1 ZINC000009391453 555154801 /nfs/dbraw/zinc/15/48/01/555154801.db2.gz DHZAFPPAOWNXBI-CQSZACIVSA-N 1 2 476.624 2.508 50 0 JFAALO COc1ccc(NC(=O)C[NH+]2CCC3(CC2)NC(=O)N(Cc2ccc(Cl)cc2)C3=O)cc1OC ZINC000009420492 555186920 /nfs/dbraw/zinc/18/69/20/555186920.db2.gz WMWCUHGAEAQQCT-UHFFFAOYSA-N 1 2 486.956 2.882 50 0 JFAALO CCCn1c2nnc(CCCC(=O)N3CCN(c4cccc[nH+]4)CC3)n2c2ccsc2c1=O ZINC000009431483 555200435 /nfs/dbraw/zinc/20/04/35/555200435.db2.gz JRPBRTFYYNHRBC-UHFFFAOYSA-N 1 2 465.583 2.582 50 0 JFAALO COc1ccc(C[N@H+](C)[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(OC)c1OC ZINC000009492784 555273462 /nfs/dbraw/zinc/27/34/62/555273462.db2.gz RBLLPUPEVGDVEE-KRWDZBQOSA-N 1 2 491.610 2.956 50 0 JFAALO COc1ccc(C[N@@H+](C)[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(OC)c1OC ZINC000009492784 555273465 /nfs/dbraw/zinc/27/34/65/555273465.db2.gz RBLLPUPEVGDVEE-KRWDZBQOSA-N 1 2 491.610 2.956 50 0 JFAALO O=C(CCN1C(=O)NC2(CCCC2)C1=O)Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2 ZINC000009515069 555306154 /nfs/dbraw/zinc/30/61/54/555306154.db2.gz DDGPXIHVQLPTCJ-UHFFFAOYSA-N 1 2 453.568 2.895 50 0 JFAALO O=C(CCN1C(=O)NC2(CCCC2)C1=O)Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2 ZINC000009515069 555306156 /nfs/dbraw/zinc/30/61/56/555306156.db2.gz DDGPXIHVQLPTCJ-UHFFFAOYSA-N 1 2 453.568 2.895 50 0 JFAALO O=C(C[NH+]1CCC(C(=O)N2CCCCCC2)CC1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000009516477 555308332 /nfs/dbraw/zinc/30/83/32/555308332.db2.gz IWYFRGFBFXSIIC-UHFFFAOYSA-N 1 2 490.670 2.914 50 0 JFAALO CCOC(=O)N1CCN(C(=O)CSc2[nH+]cnc3c2cnn3-c2cccc(Cl)c2)CC1 ZINC000009517691 555310654 /nfs/dbraw/zinc/31/06/54/555310654.db2.gz UXYXXILDSOCVEL-UHFFFAOYSA-N 1 2 460.947 2.862 50 0 JFAALO C[C@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009520061 555318576 /nfs/dbraw/zinc/31/85/76/555318576.db2.gz YNNPKXRUEFYKPM-IBGZPJMESA-N 1 2 468.579 2.703 50 0 JFAALO Cc1cc(C)c(C)c(S(=O)(=O)N2CC[NH+](C[C@H](O)COCc3cccs3)CC2)c1C ZINC000013146090 555344652 /nfs/dbraw/zinc/34/46/52/555344652.db2.gz BASCQTZMKLKQTP-FQEVSTJZSA-N 1 2 452.642 2.866 50 0 JFAALO O=C(c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000009561367 555359468 /nfs/dbraw/zinc/35/94/68/555359468.db2.gz OPTAHTMJJWYVIB-UHFFFAOYSA-N 1 2 451.494 2.774 50 0 JFAALO Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)C[N@@H+](C)Cc2cnn(-c3ccccc3)c2)CC1 ZINC000013163952 555363400 /nfs/dbraw/zinc/36/34/00/555363400.db2.gz CLJFCPLFTWWWEF-UHFFFAOYSA-N 1 2 474.609 2.704 50 0 JFAALO Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)C[N@H+](C)Cc2cnn(-c3ccccc3)c2)CC1 ZINC000013163952 555363405 /nfs/dbraw/zinc/36/34/05/555363405.db2.gz CLJFCPLFTWWWEF-UHFFFAOYSA-N 1 2 474.609 2.704 50 0 JFAALO NS(=O)(=O)c1ccc(CCNC(=O)C[N@@H+]2CCc3sccc3[C@H]2c2ccccc2)cc1 ZINC000009663427 555370981 /nfs/dbraw/zinc/37/09/81/555370981.db2.gz HAPDWSKDAZXRBJ-HSZRJFAPSA-N 1 2 455.605 2.702 50 0 JFAALO NS(=O)(=O)c1ccc(CCNC(=O)C[N@H+]2CCc3sccc3[C@H]2c2ccccc2)cc1 ZINC000009663427 555370984 /nfs/dbraw/zinc/37/09/84/555370984.db2.gz HAPDWSKDAZXRBJ-HSZRJFAPSA-N 1 2 455.605 2.702 50 0 JFAALO O=S(=O)(Nc1ncccn1)c1ccc(NC(=S)N2CC[NH+](C3CCCCC3)CC2)cc1 ZINC000013325939 555376418 /nfs/dbraw/zinc/37/64/18/555376418.db2.gz JRBXJUPODWCKMV-UHFFFAOYSA-N 1 2 460.629 2.925 50 0 JFAALO CCC[N@H+](CC(=O)Nc1cccc(S(N)(=O)=O)c1)CC(=O)Nc1cc(Cl)ccc1Cl ZINC000009590735 555403620 /nfs/dbraw/zinc/40/36/20/555403620.db2.gz WMYNQRJHOXELST-UHFFFAOYSA-N 1 2 473.382 2.930 50 0 JFAALO CCC[N@@H+](CC(=O)Nc1cccc(S(N)(=O)=O)c1)CC(=O)Nc1cc(Cl)ccc1Cl ZINC000009590735 555403622 /nfs/dbraw/zinc/40/36/22/555403622.db2.gz WMYNQRJHOXELST-UHFFFAOYSA-N 1 2 473.382 2.930 50 0 JFAALO COc1ccc(OC)c2sc(N(CC[NH+](C)C)C(=O)CS(=O)(=O)c3ccccc3)nc21 ZINC000009707981 555432165 /nfs/dbraw/zinc/43/21/65/555432165.db2.gz DRZSFGMDGSQOPV-UHFFFAOYSA-N 1 2 463.581 2.682 50 0 JFAALO COc1ccc(S(=O)(=O)N2CCN(C(=O)C[N@H+](Cc3ccco3)Cc3cccs3)CC2)cc1 ZINC000009721582 555453551 /nfs/dbraw/zinc/45/35/51/555453551.db2.gz BZOKSHQHLKBMRK-UHFFFAOYSA-N 1 2 489.619 2.885 50 0 JFAALO COc1ccc(S(=O)(=O)N2CCN(C(=O)C[N@@H+](Cc3ccco3)Cc3cccs3)CC2)cc1 ZINC000009721582 555453555 /nfs/dbraw/zinc/45/35/55/555453555.db2.gz BZOKSHQHLKBMRK-UHFFFAOYSA-N 1 2 489.619 2.885 50 0 JFAALO C[NH+]1CCN(C(=O)CSc2nc3ccc(N4C(=O)c5ccccc5C4=O)cc3s2)CC1 ZINC000019831660 555505328 /nfs/dbraw/zinc/50/53/28/555505328.db2.gz MTRZVNHNZPAMAU-UHFFFAOYSA-N 1 2 452.561 2.963 50 0 JFAALO COC(=O)c1ccc(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)n1C ZINC000019924801 555540498 /nfs/dbraw/zinc/54/04/98/555540498.db2.gz BYDNVKNMIDPGNG-UHFFFAOYSA-N 1 2 453.564 2.908 50 0 JFAALO CN(c1ccc(OCC(=O)N2CCN(c3cccc[nH+]3)CC2)cc1)S(=O)(=O)c1cccs1 ZINC000009836811 555541916 /nfs/dbraw/zinc/54/19/16/555541916.db2.gz XWEIOWOECGPRCR-UHFFFAOYSA-N 1 2 472.592 2.696 50 0 JFAALO CC(C)[C@@]1(C)NC(c2nc3ccccc3cc2C(=O)N2CCN(c3cccc[nH+]3)CC2)=NC1=O ZINC000013693013 555588018 /nfs/dbraw/zinc/58/80/18/555588018.db2.gz UGHVNHBOJCBDDO-AREMUKBSSA-N 1 2 456.550 2.883 50 0 JFAALO CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)C[NH+]1CCN(c2ccccn2)CC1 ZINC000013713651 555591186 /nfs/dbraw/zinc/59/11/86/555591186.db2.gz FDTJIXCNWPNHHM-UHFFFAOYSA-N 1 2 467.526 2.518 50 0 JFAALO CCOC(=O)C1=C(CN2CC[NH+](Cc3cn(CC)nc3C)CC2)N(CC)C(=O)N[C@H]1c1ccccc1 ZINC000020045886 555616630 /nfs/dbraw/zinc/61/66/30/555616630.db2.gz UDFNUOZJUZCKJM-VWLOTQADSA-N 1 2 494.640 2.933 50 0 JFAALO CCc1[nH+]c2ccccc2n1CC(=O)OCC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O ZINC000020084888 555631593 /nfs/dbraw/zinc/63/15/93/555631593.db2.gz ZNCLDAFYFCQJGT-UHFFFAOYSA-N 1 2 455.536 2.737 50 0 JFAALO C[C@H]1CCCC[C@H]1NC(=O)CNC(=S)N(CCC[NH+]1CCOCC1)Cc1cccs1 ZINC000020107546 555641610 /nfs/dbraw/zinc/64/16/10/555641610.db2.gz OBGHRAVUAIXRFZ-AZUAARDMSA-N 1 2 452.690 2.842 50 0 JFAALO O=C(c1ccc2c(c1)[nH]c(=O)n(CCc1ccccc1)c2=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000020117003 555654601 /nfs/dbraw/zinc/65/46/01/555654601.db2.gz HVCHCDASJAVQBK-UHFFFAOYSA-N 1 2 468.557 2.891 50 0 JFAALO O=C([C@@H]1CC(=O)N(CCc2c[nH]c3ccc(F)cc23)C1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000013944925 555657272 /nfs/dbraw/zinc/65/72/72/555657272.db2.gz SCTCFVYLYSOQHY-HXUWFJFHSA-N 1 2 492.551 2.771 50 0 JFAALO O=C(C[C@H]1NC(=O)c2ccccc21)N1CCC2(C[C@@H]2C(=O)N2CC[NH+](Cc3cccs3)CC2)CC1 ZINC000020149518 555665124 /nfs/dbraw/zinc/66/51/24/555665124.db2.gz OVIIYDMTQOUANJ-DHIUTWEWSA-N 1 2 492.645 2.896 50 0 JFAALO Cc1nn(-c2ccccc2)c(C)c1C[N@H+](C)CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000014019752 555672316 /nfs/dbraw/zinc/67/23/16/555672316.db2.gz YXSYMPUCLMGTCN-UHFFFAOYSA-N 1 2 475.593 2.994 50 0 JFAALO Cc1nn(-c2ccccc2)c(C)c1C[N@@H+](C)CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000014019752 555672318 /nfs/dbraw/zinc/67/23/18/555672318.db2.gz YXSYMPUCLMGTCN-UHFFFAOYSA-N 1 2 475.593 2.994 50 0 JFAALO CCOc1cc2c(cc1OCC)[C@H]1[C@H](C(=O)NCC[NH+]3CCOCC3)c3ccccc3C(=O)N1CC2 ZINC000020155363 555675721 /nfs/dbraw/zinc/67/57/21/555675721.db2.gz LGWDTBCYTAVJPI-FTJBHMTQSA-N 1 2 493.604 2.769 50 0 JFAALO C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@@H+]2CCC[C@@H](c3nc4ccccc4s3)C2)C1=O ZINC000014129491 555699265 /nfs/dbraw/zinc/69/92/65/555699265.db2.gz SBFCICLPBDGNOB-GYCJOSAFSA-N 1 2 463.563 2.974 50 0 JFAALO C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@H+]2CCC[C@@H](c3nc4ccccc4s3)C2)C1=O ZINC000014129491 555699269 /nfs/dbraw/zinc/69/92/69/555699269.db2.gz SBFCICLPBDGNOB-GYCJOSAFSA-N 1 2 463.563 2.974 50 0 JFAALO COc1ccc(C[N@H+](C)CC(=O)Nc2ccc(S(=O)(=O)N(C)C(C)C)cc2)c(OC)c1OC ZINC000014235134 555739038 /nfs/dbraw/zinc/73/90/38/555739038.db2.gz WGHYAPYAVKXJBV-UHFFFAOYSA-N 1 2 479.599 2.812 50 0 JFAALO COc1ccc(C[N@@H+](C)CC(=O)Nc2ccc(S(=O)(=O)N(C)C(C)C)cc2)c(OC)c1OC ZINC000014235134 555739041 /nfs/dbraw/zinc/73/90/41/555739041.db2.gz WGHYAPYAVKXJBV-UHFFFAOYSA-N 1 2 479.599 2.812 50 0 JFAALO Cc1nn(C)c(C)c1NC(=O)[C@H](C)Sc1nnc(-c2ccc(F)cc2)n1CC[NH+]1CCOCC1 ZINC000014241942 555743488 /nfs/dbraw/zinc/74/34/88/555743488.db2.gz LLSFUHLXCYIEAG-KRWDZBQOSA-N 1 2 487.605 2.886 50 0 JFAALO COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NCCC[NH+]3CCOCC3)cc2)cc1 ZINC000020249514 555743742 /nfs/dbraw/zinc/74/37/42/555743742.db2.gz MGYDEOFFLOBBCP-UHFFFAOYSA-N 1 2 464.613 2.505 50 0 JFAALO C[C@H](NC(=O)C(=O)NCc1cccnc1)[C@@H](c1cccs1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000020289086 555759569 /nfs/dbraw/zinc/75/95/69/555759569.db2.gz OXAZEQNCEUDROZ-MBSDFSHPSA-N 1 2 481.597 2.967 50 0 JFAALO Cc1cccn2cc(COc3ccc(C(=O)NCc4ccc(S(N)(=O)=O)cc4)cc3)[nH+]c12 ZINC000011660974 555794569 /nfs/dbraw/zinc/79/45/69/555794569.db2.gz NEMKXIHHTZWLSF-UHFFFAOYSA-N 1 2 450.520 2.799 50 0 JFAALO Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)NCCCn3cc[nH+]c3)c12 ZINC000011696216 555803833 /nfs/dbraw/zinc/80/38/33/555803833.db2.gz CBPMAFVLQSRJTF-INIZCTEOSA-N 1 2 484.607 2.844 50 0 JFAALO COc1ccc(C[NH+]2CCN(C(=O)C3=C(C)C(=O)OC34CCCCC4)CC2)c(OC)c1OC ZINC000020532894 555803925 /nfs/dbraw/zinc/80/39/25/555803925.db2.gz TYRHBHZUIJGGKA-UHFFFAOYSA-N 1 2 458.555 2.933 50 0 biogenic JFAALO Cn1cc[nH+]c1[C@H](NC(=O)CCNS(=O)(=O)c1ccc(Br)cc1)c1ccc(F)cc1 ZINC000014400493 555806236 /nfs/dbraw/zinc/80/62/36/555806236.db2.gz SXAJSJPNPGZWBP-LJQANCHMSA-N 1 2 495.374 2.896 50 0 JFAALO Cc1nonc1CN(C)C(=O)c1cc(NS(C)(=O)=O)cc2[nH+]c(C)n(Cc3ccccc3)c21 ZINC000011782626 555813386 /nfs/dbraw/zinc/81/33/86/555813386.db2.gz UZZOPSNUZVWVKW-UHFFFAOYSA-N 1 2 468.539 2.728 50 0 JFAALO COCCCN1C(=O)C[C@](CC(=O)NCc2cn3ccc(C)cc3[nH+]2)(c2ccccc2C)C1=O ZINC000011783736 555814816 /nfs/dbraw/zinc/81/48/16/555814816.db2.gz LMVPRIOGCWHISD-AREMUKBSSA-N 1 2 462.550 2.691 50 0 JFAALO CCN(CC)C(=O)CO[C@H]1CN(CCc2ccccc2)C(=O)C[N@H+](Cc2cccc(O)c2)C1 ZINC000014531719 555819073 /nfs/dbraw/zinc/81/90/73/555819073.db2.gz CIHHFQFZUIWOEQ-XMMPIXPASA-N 1 2 453.583 2.533 50 0 JFAALO CCN(CC)C(=O)CO[C@H]1CN(CCc2ccccc2)C(=O)C[N@@H+](Cc2cccc(O)c2)C1 ZINC000014531719 555819076 /nfs/dbraw/zinc/81/90/76/555819076.db2.gz CIHHFQFZUIWOEQ-XMMPIXPASA-N 1 2 453.583 2.533 50 0 JFAALO O=C1N[C@@H](CSCc2ccccc2)C(=O)N2CC[N@@H+](Cc3cnn(-c4ccccc4Cl)c3)C[C@H]12 ZINC000014534762 555823564 /nfs/dbraw/zinc/82/35/64/555823564.db2.gz FLWRAIPBHBTRTH-JTHBVZDNSA-N 1 2 496.036 2.970 50 0 JFAALO O=C1N[C@@H](CSCc2ccccc2)C(=O)N2CC[N@H+](Cc3cnn(-c4ccccc4Cl)c3)C[C@H]12 ZINC000014534762 555823567 /nfs/dbraw/zinc/82/35/67/555823567.db2.gz FLWRAIPBHBTRTH-JTHBVZDNSA-N 1 2 496.036 2.970 50 0 JFAALO COCCCN1C(=O)C[C@@](CC(=O)NCc2cn3c(cccc3C)[nH+]2)(c2ccccc2C)C1=O ZINC000011789371 555824186 /nfs/dbraw/zinc/82/41/86/555824186.db2.gz XLSVHSOEILFYBA-SANMLTNESA-N 1 2 462.550 2.691 50 0 JFAALO CC[C@@H](Oc1ccccc1)C(=O)NCC[NH+]1CCN(C(=O)[C@H](CC)Oc2ccccc2)CC1 ZINC000020572976 555824507 /nfs/dbraw/zinc/82/45/07/555824507.db2.gz AXQPSOSSSHBHES-RPWUZVMVSA-N 1 2 453.583 2.962 50 0 JFAALO O=C(C(=O)N1CCC2(C[C@H]2C(=O)N2CC[NH+](Cc3cccs3)CC2)CC1)c1ccccc1 ZINC000014981650 555841866 /nfs/dbraw/zinc/84/18/66/555841866.db2.gz WCLQPTLGODSACX-NRFANRHFSA-N 1 2 451.592 2.904 50 0 JFAALO CC[NH+](CC)CCn1c(=O)c2ccc(C(=O)N(CCO)Cc3ccccc3)cc2[nH]c1=S ZINC000020645498 555846546 /nfs/dbraw/zinc/84/65/46/555846546.db2.gz NWDCQPUTNDVTDN-UHFFFAOYSA-N 1 2 454.596 2.662 50 0 JFAALO COc1ccc(-c2cc(C(=O)NCCc3cn4ccccc4[nH+]3)nn2[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000011906186 555853723 /nfs/dbraw/zinc/85/37/23/555853723.db2.gz MJFDQFQLVYGLMT-LJQANCHMSA-N 1 2 479.562 2.539 50 0 JFAALO CC[NH+](CC)c1ccc(NS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)c(C)c1 ZINC000011906413 555854159 /nfs/dbraw/zinc/85/41/59/555854159.db2.gz SWGAABMXUNRJDB-UHFFFAOYSA-N 1 2 451.570 2.709 50 0 JFAALO CCn1c2ccc(S(N)(=O)=O)cc2nc1S[C@@H](C)C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000022024303 555863536 /nfs/dbraw/zinc/86/35/36/555863536.db2.gz HNVQXCKXUGITQK-KRWDZBQOSA-N 1 2 487.651 2.529 50 0 JFAALO COc1cc(=O)n2c(c1C(=O)NCc1ccco1)CC[N@@H+](Cc1coc3ccccc3c1=O)CC2 ZINC000015071633 555870895 /nfs/dbraw/zinc/87/08/95/555870895.db2.gz GOTCRTLUKGWCJK-UHFFFAOYSA-N 1 2 475.501 2.545 50 0 JFAALO COc1cc(=O)n2c(c1C(=O)NCc1ccco1)CC[N@H+](Cc1coc3ccccc3c1=O)CC2 ZINC000015071633 555870900 /nfs/dbraw/zinc/87/09/00/555870900.db2.gz GOTCRTLUKGWCJK-UHFFFAOYSA-N 1 2 475.501 2.545 50 0 JFAALO COc1cccc(-c2nnc(SCC(=O)NCC(C)(C)[NH+]3CCOCC3)n2Cc2ccco2)c1 ZINC000022091060 555873350 /nfs/dbraw/zinc/87/33/50/555873350.db2.gz NOIWZZMUWHVWBH-UHFFFAOYSA-N 1 2 485.610 2.914 50 0 JFAALO Cc1ccc([C@H](C[NH+]2CCOCC2)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)cc1 ZINC000022201087 555884541 /nfs/dbraw/zinc/88/45/41/555884541.db2.gz CJXAQGHQUCWAKF-RTWAWAEBSA-N 1 2 477.652 2.647 50 0 JFAALO COCC(=O)Nc1cc(C(=O)NCCCn2cc[nH+]c2)cc2ncn(CCc3ccccc3)c21 ZINC000012098508 555905479 /nfs/dbraw/zinc/90/54/79/555905479.db2.gz BDOJIHUPXBWRLX-UHFFFAOYSA-N 1 2 460.538 2.881 50 0 JFAALO CCCCCNC(=O)c1ccc(-n2nnnc2[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)cc1 ZINC000015414979 555906854 /nfs/dbraw/zinc/90/68/54/555906854.db2.gz OIMYMLQXENCSPT-NRFANRHFSA-N 1 2 478.553 2.897 50 0 biogenic JFAALO CCCCCNC(=O)c1ccc(-n2nnnc2[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)cc1 ZINC000015414979 555906856 /nfs/dbraw/zinc/90/68/56/555906856.db2.gz OIMYMLQXENCSPT-NRFANRHFSA-N 1 2 478.553 2.897 50 0 biogenic JFAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccccc1C(=O)N1CCC(C)CC1)[N@H+](C)CC3)OCO2 ZINC000015415074 555906965 /nfs/dbraw/zinc/90/69/65/555906965.db2.gz VPGFFGILHSCBKE-JOCHJYFZSA-N 1 2 490.564 2.849 50 0 biogenic JFAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccccc1C(=O)N1CCC(C)CC1)[N@@H+](C)CC3)OCO2 ZINC000015415074 555906967 /nfs/dbraw/zinc/90/69/67/555906967.db2.gz VPGFFGILHSCBKE-JOCHJYFZSA-N 1 2 490.564 2.849 50 0 biogenic JFAALO Cc1cc(N2CCN([C@@H](C)C(=O)Nc3ccc(N4CCOCC4)cc3)CC2)nc(C(C)C)[nH+]1 ZINC000015506679 555912089 /nfs/dbraw/zinc/91/20/89/555912089.db2.gz GDUORTCSRFNSFX-FQEVSTJZSA-N 1 2 452.603 2.894 50 0 JFAALO COCCN1C(=O)C[C@@](CC(=O)N2CCCC[C@H]2c2[nH+]ccn2C)(c2ccccc2C)C1=O ZINC000012149437 555921408 /nfs/dbraw/zinc/92/14/08/555921408.db2.gz QOSIOYOSYCPMMH-CPJSRVTESA-N 1 2 452.555 2.516 50 0 JFAALO Cc1ccc(C2=NN(C(=O)CN3CC[NH+](CC(=O)N4CCCC4)CC3)[C@@H](c3ccco3)C2)cc1 ZINC000022358470 555925532 /nfs/dbraw/zinc/92/55/32/555925532.db2.gz DDPCAZVBPDSUPI-HSZRJFAPSA-N 1 2 463.582 2.506 50 0 JFAALO Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCc3ccc(N4CCOCC4)[nH+]c3)CC2)c(C)c1 ZINC000012173533 555934081 /nfs/dbraw/zinc/93/40/81/555934081.db2.gz AAMDGHCUTPVQCC-UHFFFAOYSA-N 1 2 486.638 2.561 50 0 JFAALO Cc1oc(-c2ccc(C(=O)NCC[NH+]3CCOCC3)cc2)nc1CS(=O)(=O)c1ccccc1 ZINC000015682318 555951787 /nfs/dbraw/zinc/95/17/87/555951787.db2.gz YEIYTGOQEYQZCX-UHFFFAOYSA-N 1 2 469.563 2.686 50 0 JFAALO Cc1ccc2sc(N3CC[NH+](CCNC(=O)[C@H]4COc5ccccc5O4)CC3)nc2c1C ZINC000012342243 555954932 /nfs/dbraw/zinc/95/49/32/555954932.db2.gz NGKABGFRPRTPSR-HXUWFJFHSA-N 1 2 452.580 2.991 50 0 JFAALO CC(C)c1ccc(NC(=O)CSc2nc(=O)n(CC[NH+]3CCOCC3)c3c2CCC3)cc1 ZINC000022908898 555965915 /nfs/dbraw/zinc/96/59/15/555965915.db2.gz LTRYSOWZPROMPF-UHFFFAOYSA-N 1 2 456.612 2.918 50 0 JFAALO CCc1ccc(C(=O)N[C@@H](c2[nH+]ccn2C)c2ccc(OC)cc2)cc1S(=O)(=O)N1CCOCC1 ZINC000023111101 556010985 /nfs/dbraw/zinc/01/09/85/556010985.db2.gz DDAPDILAJIFCQL-HSZRJFAPSA-N 1 2 498.605 2.531 50 0 JFAALO Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N[C@@H](c2[nH+]ccn2C)c2ccc(Cl)cc2)CC1 ZINC000012547825 556025126 /nfs/dbraw/zinc/02/51/26/556025126.db2.gz RORAOGWWENDPIY-LJQANCHMSA-N 1 2 492.001 2.985 50 0 JFAALO COc1ccc(N(Cc2cc(C[NH+]3CCOCC3)cs2)S(=O)(=O)c2cn(C)cn2)cc1 ZINC000015864458 556039665 /nfs/dbraw/zinc/03/96/65/556039665.db2.gz XHLWVPNTIIXOSV-UHFFFAOYSA-N 1 2 462.597 2.718 50 0 JFAALO CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(C[NH+]3CCOCC3)cc2)c1 ZINC000023329840 556042274 /nfs/dbraw/zinc/04/22/74/556042274.db2.gz GRXCDEFDXPRDSL-UHFFFAOYSA-N 1 2 461.584 2.810 50 0 JFAALO Cn1cc[nH+]c1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(F)cc1 ZINC000012560132 556051755 /nfs/dbraw/zinc/05/17/55/556051755.db2.gz NFJXURGFPOLUDE-NRFANRHFSA-N 1 2 456.543 2.866 50 0 JFAALO COc1ccc(NC(=O)C(=O)NC[C@@H](c2cccnc2)[N@@H+]2CCc3ccccc3C2)cc1OC ZINC000015882610 556056994 /nfs/dbraw/zinc/05/69/94/556056994.db2.gz JZUCDBVMEUHYFY-QFIPXVFZSA-N 1 2 460.534 2.953 50 0 JFAALO COc1ccc(NC(=O)C(=O)NC[C@@H](c2cccnc2)[N@H+]2CCc3ccccc3C2)cc1OC ZINC000015882610 556056996 /nfs/dbraw/zinc/05/69/96/556056996.db2.gz JZUCDBVMEUHYFY-QFIPXVFZSA-N 1 2 460.534 2.953 50 0 JFAALO O=C(NC[C@H](c1cccnc1)[N@@H+]1CCc2ccccc2C1)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000015882601 556057031 /nfs/dbraw/zinc/05/70/31/556057031.db2.gz DNFOZFUXBWCPIF-JOCHJYFZSA-N 1 2 458.518 2.707 50 0 JFAALO O=C(NC[C@H](c1cccnc1)[N@H+]1CCc2ccccc2C1)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000015882601 556057033 /nfs/dbraw/zinc/05/70/33/556057033.db2.gz DNFOZFUXBWCPIF-JOCHJYFZSA-N 1 2 458.518 2.707 50 0 JFAALO Cn1cc[nH+]c1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)c1ccccc1 ZINC000012574486 556074656 /nfs/dbraw/zinc/07/46/56/556074656.db2.gz WWBDSUJYGAOJJV-NRFANRHFSA-N 1 2 456.543 2.866 50 0 JFAALO COc1ccc(OCC[NH+]2CCN(C(=O)c3nn(-c4ccccc4F)c(C)cc3=O)CC2)cc1 ZINC000023641408 556081389 /nfs/dbraw/zinc/08/13/89/556081389.db2.gz WIQGBVSJUYXFJB-UHFFFAOYSA-N 1 2 466.513 2.525 50 0 JFAALO COc1ccc(C[NH+]2CCN(C(=O)CCNS(=O)(=O)c3ccc4ccccc4c3)CC2)cc1OC ZINC000023741697 556086741 /nfs/dbraw/zinc/08/67/41/556086741.db2.gz UJIRRBDASAUFJC-UHFFFAOYSA-N 1 2 497.617 2.870 50 0 JFAALO COc1ccc(S(=O)(=O)N2CC[NH+](CCOc3ccc(Br)cc3)CC2)cc1OC ZINC000023845383 556091420 /nfs/dbraw/zinc/09/14/20/556091420.db2.gz WPBQNAPISRQAAY-UHFFFAOYSA-N 1 2 485.400 2.852 50 0 JFAALO Cn1cnnc1SCC(=O)Nc1ccc(C(=O)N2CC[NH+](Cc3ccsc3)CC2)cc1 ZINC000023882101 556098606 /nfs/dbraw/zinc/09/86/06/556098606.db2.gz YZNOYWHNGPIEID-UHFFFAOYSA-N 1 2 456.597 2.565 50 0 JFAALO COc1ccc(C(=O)N[C@H](C[NH+]2CCOCC2)c2ccccc2)cc1S(=O)(=O)NC1CCCC1 ZINC000023882299 556098654 /nfs/dbraw/zinc/09/86/54/556098654.db2.gz ZEWJOYPBDAUYRC-JOCHJYFZSA-N 1 2 487.622 2.719 50 0 JFAALO O=C(CCNS(=O)(=O)c1ccc2ccccc2c1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000023934773 556101354 /nfs/dbraw/zinc/10/13/54/556101354.db2.gz BZDCNHMRLVBTPX-UHFFFAOYSA-N 1 2 481.574 2.581 50 0 JFAALO COc1ccc(C)cc1C[NH+]1CCN(C(=O)CCc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)CC1 ZINC000023935580 556102079 /nfs/dbraw/zinc/10/20/79/556102079.db2.gz OLTJTDQOBBMKEH-UHFFFAOYSA-N 1 2 486.576 2.703 50 0 JFAALO O=C(CSc1nnc(-c2ccc(F)cc2)n1CC[NH+]1CCOCC1)Nc1ccc2c(c1)OCO2 ZINC000023956671 556105577 /nfs/dbraw/zinc/10/55/77/556105577.db2.gz WWRMHHPTBOOZIJ-UHFFFAOYSA-N 1 2 485.541 2.876 50 0 JFAALO O=C(N[C@@H](Cc1ccccc1)C(=O)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1)c1ccco1 ZINC000023990253 556114707 /nfs/dbraw/zinc/11/47/07/556114707.db2.gz BMHNNZDMAFUGPH-QHCPKHFHSA-N 1 2 459.546 2.900 50 0 JFAALO Cc1cccc(C[NH+]2CCN(C(=O)CSc3n[nH]c(=O)n3CCc3ccccc3)CC2)c1 ZINC000012923794 556142133 /nfs/dbraw/zinc/14/21/33/556142133.db2.gz OXESHJJQRCTOEN-UHFFFAOYSA-N 1 2 451.596 2.559 50 0 JFAALO CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CC[NH+](Cc3cc(OC)ccc3OC)CC2)cc1 ZINC000024664481 556144663 /nfs/dbraw/zinc/14/46/63/556144663.db2.gz PUFRZIKHFKCUQY-UHFFFAOYSA-N 1 2 475.611 2.692 50 0 JFAALO Cc1ccc(-n2c(-c3ccncc3)nn(CN3CC[NH+](CC(=O)NC(C)C)CC3)c2=S)cc1 ZINC000024757704 556150912 /nfs/dbraw/zinc/15/09/12/556150912.db2.gz HPSBSFATQJGNMW-UHFFFAOYSA-N 1 2 465.627 2.873 50 0 JFAALO CNS(=O)(=O)c1ccc(C)c(C(=O)N2CC[NH+](CCCc3nc(-c4ccc(C)cc4)no3)CC2)c1 ZINC000024822950 556156773 /nfs/dbraw/zinc/15/67/73/556156773.db2.gz BYNPDYHVHPSLQJ-UHFFFAOYSA-N 1 2 497.621 2.652 50 0 JFAALO Cc1ccc(NC(=O)[C@H](C)[N@H+](C)Cc2cnn(-c3ccccc3)c2)cc1S(=O)(=O)N1CCOCC1 ZINC000012983784 556177036 /nfs/dbraw/zinc/17/70/36/556177036.db2.gz YCXAHPMGGNRQBY-FQEVSTJZSA-N 1 2 497.621 2.661 50 0 JFAALO Cc1ccc(NC(=O)[C@H](C)[N@@H+](C)Cc2cnn(-c3ccccc3)c2)cc1S(=O)(=O)N1CCOCC1 ZINC000012983784 556177038 /nfs/dbraw/zinc/17/70/38/556177038.db2.gz YCXAHPMGGNRQBY-FQEVSTJZSA-N 1 2 497.621 2.661 50 0 JFAALO COC(=O)c1ccc2c(c1)[nH]c(=S)n(CCC[NH+]1CCN(c3ccccc3F)CC1)c2=O ZINC000016942366 556181328 /nfs/dbraw/zinc/18/13/28/556181328.db2.gz ARPZFSZLLKSRET-UHFFFAOYSA-N 1 2 456.543 2.823 50 0 JFAALO COc1cn(CC(=O)NCCc2ccccc2)c(C[NH+]2CCN(c3ccccc3)CC2)cc1=O ZINC000016974676 556193357 /nfs/dbraw/zinc/19/33/57/556193357.db2.gz UNDFOGZZHPOBGZ-UHFFFAOYSA-N 1 2 460.578 2.538 50 0 JFAALO O=S(=O)(c1ccc(F)cc1)N1CCN(c2[nH+]cnc3c2cnn3-c2ccc(F)cc2)CC1 ZINC000013008316 556199832 /nfs/dbraw/zinc/19/98/32/556199832.db2.gz LIMSUZPNUAWWEU-UHFFFAOYSA-N 1 2 456.478 2.605 50 0 JFAALO CCn1c(SCC(=O)N2CC[NH+](C)CC2)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C ZINC000025180774 556202955 /nfs/dbraw/zinc/20/29/55/556202955.db2.gz KWOORDSBFGFXHU-HXUWFJFHSA-N 1 2 458.632 2.600 50 0 JFAALO COc1cn(CC(=O)NCc2ccc(C)cc2)c(C[NH+]2CCN(c3ccccc3)CC2)cc1=O ZINC000017041578 556208399 /nfs/dbraw/zinc/20/83/99/556208399.db2.gz WFGAUVDJMXABSJ-UHFFFAOYSA-N 1 2 460.578 2.804 50 0 JFAALO O=C(c1cccc(S(=O)(=O)NCc2ccccc2)c1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000025315355 556208416 /nfs/dbraw/zinc/20/84/16/556208416.db2.gz YWYJLPSHEJDWBA-UHFFFAOYSA-N 1 2 493.585 2.852 50 0 JFAALO CN(Cc1ccccc1Br)C(=O)C[N@@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000013019078 556210890 /nfs/dbraw/zinc/21/08/90/556210890.db2.gz OZPGKYQICHBSMJ-UHFFFAOYSA-N 1 2 498.418 2.943 50 0 JFAALO CN(Cc1ccccc1Br)C(=O)C[N@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000013019078 556210891 /nfs/dbraw/zinc/21/08/91/556210891.db2.gz OZPGKYQICHBSMJ-UHFFFAOYSA-N 1 2 498.418 2.943 50 0 JFAALO COCCn1c(S[C@H](C)C(=O)N2CC[NH+](Cc3ccccc3)CC2)nc2ccccc2c1=O ZINC000025515925 556218664 /nfs/dbraw/zinc/21/86/64/556218664.db2.gz OVZPABMMPNPQLK-LJQANCHMSA-N 1 2 466.607 2.868 50 0 JFAALO COc1cc(C(=O)N2CCN(c3[nH+]cnc4c3cnn4-c3ccccc3)CC2)cc(OC)c1OC ZINC000013028112 556221578 /nfs/dbraw/zinc/22/15/78/556221578.db2.gz JYMFZLFVFUNJHN-UHFFFAOYSA-N 1 2 474.521 2.804 50 0 JFAALO O=C(NCc1ccc(F)cc1)C(=O)NC[C@H](c1cccnc1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000017169514 556230786 /nfs/dbraw/zinc/23/07/86/556230786.db2.gz DGRJZDJZLXLEBS-XMMPIXPASA-N 1 2 479.531 2.656 50 0 JFAALO Cc1ccc(C)c(S(=O)(=O)C2(C(=O)NCc3cc[nH+]c(N4CCOCC4)c3)CCCC2)c1 ZINC000025760749 556232581 /nfs/dbraw/zinc/23/25/81/556232581.db2.gz HAJAFAPZKATZMA-UHFFFAOYSA-N 1 2 457.596 2.938 50 0 JFAALO O=C(NCCCc1ccccc1)C(=O)NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000017178814 556233331 /nfs/dbraw/zinc/23/33/31/556233331.db2.gz KMSZMHDJGBHEIY-SANMLTNESA-N 1 2 471.605 2.810 50 0 JFAALO O=C(NCc1ccc(F)cc1)C(=O)NC[C@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000017190283 556236211 /nfs/dbraw/zinc/23/62/11/556236211.db2.gz WLBOYGUYNOGGJS-XMMPIXPASA-N 1 2 461.541 2.517 50 0 JFAALO CCc1ccc(-c2noc(CSc3ccc(S(=O)(=O)N4CC[NH+](C)CC4)cn3)n2)cc1 ZINC000017934786 556271686 /nfs/dbraw/zinc/27/16/86/556271686.db2.gz ATDRIFBCILABLB-UHFFFAOYSA-N 1 2 459.597 2.922 50 0 JFAALO CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cn2)c1C ZINC000018378151 556320462 /nfs/dbraw/zinc/32/04/62/556320462.db2.gz MKUOQEYKKJHMBL-INIZCTEOSA-N 1 2 464.613 2.529 50 0 JFAALO Cc1nn(C)c(C)c1C[NH+]1CCN(C(=O)c2ccc(Cn3cc(Br)cn3)o2)CC1 ZINC000028227217 556326028 /nfs/dbraw/zinc/32/60/28/556326028.db2.gz BHKGARYRZYJGQS-UHFFFAOYSA-N 1 2 461.364 2.595 50 0 JFAALO COCc1c(C(=O)NCC(C)(C)[NH+]2CCOCC2)cnn1-c1ncc(C)c(-c2cccs2)n1 ZINC000019228523 556335847 /nfs/dbraw/zinc/33/58/47/556335847.db2.gz YISFIHBBSHIOLY-UHFFFAOYSA-N 1 2 470.599 2.686 50 0 JFAALO Cc1cccc2c(=O)n(CC(=O)N3CC[NH+](Cc4ccc(OC(F)(F)F)cc4)CC3)cnc12 ZINC000029285694 556350166 /nfs/dbraw/zinc/35/01/66/556350166.db2.gz JJSLHGSSDBFRRU-UHFFFAOYSA-N 1 2 460.456 2.948 50 0 JFAALO Cc1nn(C)c2nc(-c3cccs3)cc(C(=O)NC[C@]3([NH+]4CCOCC4)CCSC3)c12 ZINC000029348935 556350512 /nfs/dbraw/zinc/35/05/12/556350512.db2.gz BTGWPCKDULWPDZ-JOCHJYFZSA-N 1 2 457.625 2.943 50 0 JFAALO Cc1nn(-c2ccccc2)c(C)c1C[N@H+](C)CC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1 ZINC000032751570 556485436 /nfs/dbraw/zinc/48/54/36/556485436.db2.gz PPQCQSGCXMDEDJ-UHFFFAOYSA-N 1 2 492.599 2.843 50 0 JFAALO Cc1nn(-c2ccccc2)c(C)c1C[N@@H+](C)CC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1 ZINC000032751570 556485439 /nfs/dbraw/zinc/48/54/39/556485439.db2.gz PPQCQSGCXMDEDJ-UHFFFAOYSA-N 1 2 492.599 2.843 50 0 JFAALO O=C(CNC(=O)NCc1ccc(F)cc1)N1CC[NH+](Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000032879843 556520829 /nfs/dbraw/zinc/52/08/29/556520829.db2.gz AYAMAZDNVXLWNT-UHFFFAOYSA-N 1 2 452.452 2.988 50 0 JFAALO COc1cccc([C@@]2(CC(=O)N3CCN(c4cccc[nH+]4)CC3)CC(=O)N(C3CCCC3)C2=O)c1 ZINC000012079834 562959175 /nfs/dbraw/zinc/95/91/75/562959175.db2.gz QFHGITOIERIVCJ-HHHXNRCGSA-N 1 2 476.577 2.768 50 0 JFAALO O=C(NCc1cccs1)C(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000056945520 563206304 /nfs/dbraw/zinc/20/63/04/563206304.db2.gz DRLVJOFGGBJOMX-FQEVSTJZSA-N 1 2 456.543 2.776 50 0 JFAALO O=S(=O)(c1ccc(NC(=S)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1)N1CCOCC1 ZINC000055060350 569590754 /nfs/dbraw/zinc/59/07/54/569590754.db2.gz VRSCYPWKQFBNPW-QPJJXVBHSA-N 1 2 486.663 2.735 50 0 JFAALO O=C(NCc1ccc(F)cc1)C(=O)NC[C@H](c1ccco1)[NH+]1CCN(c2ccccc2)CC1 ZINC000056945193 569592625 /nfs/dbraw/zinc/59/26/25/569592625.db2.gz XTXJGHKGDGYBLP-JOCHJYFZSA-N 1 2 450.514 2.715 50 0 JFAALO O=C(NCc1ccccc1)C(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000056945399 569592725 /nfs/dbraw/zinc/59/27/25/569592725.db2.gz BOYUZNLIFAKHLE-QFIPXVFZSA-N 1 2 450.514 2.715 50 0 JFAALO CC(C)Cn1c2c(nc1N1CC[NH+](Cc3c(Cl)cccc3Cl)CC1)n(C)c(=O)[nH]c2=O ZINC000056952489 569593267 /nfs/dbraw/zinc/59/32/67/569593267.db2.gz KOOCHBKWCVTKPQ-UHFFFAOYSA-N 1 2 465.385 2.708 50 0 JFAALO CC(C)CCn1c(N2CC[NH+](Cc3c(F)cccc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000056952518 569593289 /nfs/dbraw/zinc/59/32/89/569593289.db2.gz WUINUGLEDXBFFH-UHFFFAOYSA-N 1 2 462.957 2.584 50 0 JFAALO Cn1c2nc(N3CC[NH+](Cc4cccc(Cl)c4)CC3)n(Cc3ccccc3F)c2c(=O)[nH]c1=O ZINC000056952711 569593391 /nfs/dbraw/zinc/59/33/91/569593391.db2.gz ZMAXPXPBUVOIGM-UHFFFAOYSA-N 1 2 482.947 2.586 50 0 JFAALO C[C@@H]1c2cc3c(cc2C2(CCCC2)C[N@H+]1CC(=O)Nc1ccc(S(N)(=O)=O)cc1)OCCO3 ZINC000008709151 569595330 /nfs/dbraw/zinc/59/53/30/569595330.db2.gz LBFWIAQNTMBMRE-MRXNPFEDSA-N 1 2 471.579 2.932 50 0 JFAALO C[C@@H]1c2cc3c(cc2C2(CCCC2)C[N@@H+]1CC(=O)Nc1ccc(S(N)(=O)=O)cc1)OCCO3 ZINC000008709151 569595332 /nfs/dbraw/zinc/59/53/32/569595332.db2.gz LBFWIAQNTMBMRE-MRXNPFEDSA-N 1 2 471.579 2.932 50 0 JFAALO COC(=O)C1C(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)=NC(=O)N[C@H]1c1cccc(OC)c1 ZINC000057414657 569599972 /nfs/dbraw/zinc/59/99/72/569599972.db2.gz MJOWFTMBOGZSFX-QFIPXVFZSA-N 1 2 470.957 2.952 50 0 JFAALO COc1ccc(OC)c(S(=O)(=O)N2CCN(Cc3cn4cc(Br)ccc4[nH+]3)CC2)c1 ZINC000062630640 569613933 /nfs/dbraw/zinc/61/39/33/569613933.db2.gz KOTGAKOENQLJSS-UHFFFAOYSA-N 1 2 495.399 2.621 50 0 JFAALO COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)NCC[NH+]1CCN(c2ccccc2)CC1 ZINC000063634569 569615712 /nfs/dbraw/zinc/61/57/12/569615712.db2.gz IFZJIEGGEOGWCZ-UHFFFAOYSA-N 1 2 456.568 2.759 50 0 JFAALO Cc1nnc(C(=O)Nc2cccc(C(=O)NCC[NH+]3CCN(c4ccccc4F)CC3)c2)s1 ZINC000033022648 569619437 /nfs/dbraw/zinc/61/94/37/569619437.db2.gz GYVMLBDUEXTUKV-UHFFFAOYSA-N 1 2 468.558 2.790 50 0 JFAALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)Nc3nc4c(cc(F)cc4F)s3)c2)CC1 ZINC000034675303 569640915 /nfs/dbraw/zinc/64/09/15/569640915.db2.gz AJQNANVJQPTFFH-UHFFFAOYSA-N 1 2 452.508 2.763 50 0 JFAALO COc1ccccc1CCNC(=O)c1coc(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)n1 ZINC000034684363 569644937 /nfs/dbraw/zinc/64/49/37/569644937.db2.gz YDDQBHWHFNIPLQ-UHFFFAOYSA-N 1 2 478.549 2.702 50 0 JFAALO COc1cc(-c2nnc(CCC(=O)NCC[NH+]3CCCCC3)c(=O)[nH]2)ccc1OCC1CCC1 ZINC000034767316 569658699 /nfs/dbraw/zinc/65/86/99/569658699.db2.gz CUQLZFZFGFDTQN-UHFFFAOYSA-N 1 2 469.586 2.966 50 0 JFAALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc4c(c3)OC3(CCCC3)O4)c2)CC1 ZINC000035355275 569682046 /nfs/dbraw/zinc/68/20/46/569682046.db2.gz HNLOMAGLDWYPDI-UHFFFAOYSA-N 1 2 457.552 2.917 50 0 JFAALO Cn1ncc2c3ccccc3n(CCCC(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c2c1=O ZINC000035372269 569683160 /nfs/dbraw/zinc/68/31/60/569683160.db2.gz TWBUIFWLLIIPEY-UHFFFAOYSA-N 1 2 487.560 2.742 50 0 JFAALO CCOC(=O)C1=C(C[NH+]2CCC(C(=O)OCC)CC2)NC(=O)N[C@H]1c1cccc(Br)c1 ZINC000067286172 569683723 /nfs/dbraw/zinc/68/37/23/569683723.db2.gz RSTWGUXAYMADMZ-IBGZPJMESA-N 1 2 494.386 2.895 50 0 JFAALO CCOC(=O)C1CC[NH+](CC2=NC(=O)N[C@@H](c3cccc(Br)c3)C2C(=O)OCC)CC1 ZINC000067286172 569683724 /nfs/dbraw/zinc/68/37/24/569683724.db2.gz RSTWGUXAYMADMZ-IBGZPJMESA-N 1 2 494.386 2.895 50 0 JFAALO CCOC(=O)C1=C(C[NH+]2CCC(C(=O)OCC)CC2)NC(=O)N[C@@H]1c1cccc(Br)c1 ZINC000067286174 569683771 /nfs/dbraw/zinc/68/37/71/569683771.db2.gz RSTWGUXAYMADMZ-LJQANCHMSA-N 1 2 494.386 2.895 50 0 JFAALO CCOC(=O)C1CC[NH+](CC2=NC(=O)N[C@H](c3cccc(Br)c3)C2C(=O)OCC)CC1 ZINC000067286174 569683772 /nfs/dbraw/zinc/68/37/72/569683772.db2.gz RSTWGUXAYMADMZ-LJQANCHMSA-N 1 2 494.386 2.895 50 0 JFAALO CCOC(=O)C1=C(C[NH+]2CCN(c3ccccc3)CC2)NC(=O)N[C@H]1c1ccccc1OC ZINC000067287495 569684604 /nfs/dbraw/zinc/68/46/04/569684604.db2.gz KPXDCOMSKSCUFI-QHCPKHFHSA-N 1 2 450.539 2.689 50 0 JFAALO Cc1ccc(S(=O)(=O)Nc2cncc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c2)cc1 ZINC000035429031 569694831 /nfs/dbraw/zinc/69/48/31/569694831.db2.gz ZXUQHACKFTZYIM-UHFFFAOYSA-N 1 2 494.573 2.878 50 0 JFAALO CC[C@H](C(=O)N1CCN(c2cccc[nH+]2)CC1)n1nc(C)c2nn(-c3ccccc3)c(C)c2c1=O ZINC000035509539 569697903 /nfs/dbraw/zinc/69/79/03/569697903.db2.gz CDEYSPSYELVKFW-OAQYLSRUSA-N 1 2 471.565 2.894 50 0 JFAALO COc1ccc(S(=O)(=O)Nc2cnc(N3CCN(c4cccc[nH+]4)CC3)nc2)c(C)c1C ZINC000077196720 569705130 /nfs/dbraw/zinc/70/51/30/569705130.db2.gz NIULIAQOKNPWLQ-UHFFFAOYSA-N 1 2 454.556 2.624 50 0 JFAALO CCc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C1=C([n+]2cccc(C)c2)C(=O)N(CCOC)C1=O ZINC000035712751 569708144 /nfs/dbraw/zinc/70/81/44/569708144.db2.gz VVAWTKSTFNBHCO-UHFFFAOYSA-O 1 2 467.933 2.773 50 0 JFAALO CCCCCCn1c(N2CC[NH+](Cc3ccccc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000095536308 569725727 /nfs/dbraw/zinc/72/57/27/569725727.db2.gz QLAKSWGBOZRZME-UHFFFAOYSA-N 1 2 458.994 2.979 50 0 JFAALO COc1cc2c(cc1OC)CC(=O)N(CC(=O)N1CC[NH+](C/C=C/c3ccccc3)CC1)C=C2 ZINC000095549930 569727546 /nfs/dbraw/zinc/72/75/46/569727546.db2.gz CYMFXRSPOWPNSJ-RMKNXTFCSA-N 1 2 461.562 2.917 50 0 biogenic JFAALO O=C(c1cc(S(=O)(=O)N2CCCC2)ccc1O)N1CC[NH+](CCOc2ccc(Cl)cc2)CC1 ZINC000095946897 569731114 /nfs/dbraw/zinc/73/11/14/569731114.db2.gz PLCFHSAJEKFXTF-UHFFFAOYSA-N 1 2 494.013 2.667 50 0 JFAALO COc1ccccc1[C@H]1CC(c2ccccc2F)=NN1C(=O)CN(CC[NH+]1CCOCC1)C(C)=O ZINC000035961149 569736854 /nfs/dbraw/zinc/73/68/54/569736854.db2.gz LCANMQGKEXWSFU-XMMPIXPASA-N 1 2 482.556 2.693 50 0 JFAALO COC(=O)C[C@@H](c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1)c1c2[nH]s[nH+]c-2ccc1=O ZINC000096224064 569739774 /nfs/dbraw/zinc/73/97/74/569739774.db2.gz OZJMIUJSVOTAIG-ZDUSSCGKSA-N 1 2 459.505 2.999 50 0 JFAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)C(C)C)CC2)N(C)C(=O)N[C@H]1c1ccccc1C ZINC000035993400 569745276 /nfs/dbraw/zinc/74/52/76/569745276.db2.gz BMODOGBQPSFUSE-QFIPXVFZSA-N 1 2 456.587 2.699 50 0 JFAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)C(C)C)CC2)N(C)C(=O)N[C@H]1c1ccccc1C ZINC000035993400 569745277 /nfs/dbraw/zinc/74/52/77/569745277.db2.gz BMODOGBQPSFUSE-QFIPXVFZSA-N 1 2 456.587 2.699 50 0 JFAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)NC(C)C)CC2)N(C)C(=O)N[C@H]1c1cc(C)ccc1C ZINC000036005458 569747109 /nfs/dbraw/zinc/74/71/09/569747109.db2.gz YZHFJRSGAVDPDX-QHCPKHFHSA-N 1 2 485.629 2.942 50 0 JFAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)NC(C)C)CC2)N(C)C(=O)N[C@H]1c1cc(C)ccc1C ZINC000036005458 569747110 /nfs/dbraw/zinc/74/71/10/569747110.db2.gz YZHFJRSGAVDPDX-QHCPKHFHSA-N 1 2 485.629 2.942 50 0 JFAALO CC[C@@H](C)[C@H]1[NH2+]C2(CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)N(CCOC)C1=O ZINC000036029080 569751170 /nfs/dbraw/zinc/75/11/70/569751170.db2.gz NVSZOFBZWDCWKW-RDTXWAMCSA-N 1 2 478.442 2.967 50 0 JFAALO COCCN1C(=O)[C@@H](CC(C)C)[NH2+]C12CCN(S(=O)(=O)c1ccc(Cl)c(Cl)c1)CC2 ZINC000036032814 569752398 /nfs/dbraw/zinc/75/23/98/569752398.db2.gz PRZYYRHYBUYAJF-GOSISDBHSA-N 1 2 478.442 2.967 50 0 JFAALO CCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CC[NH+](Cc4ccccc4Cl)CC3)C2=O)cc1 ZINC000100129852 569753402 /nfs/dbraw/zinc/75/34/02/569753402.db2.gz ACECXRFREGXSHL-OAQYLSRUSA-N 1 2 455.942 2.966 50 0 JFAALO O=C(COc1ccc(Cl)cc1)N1CC[NH+]([C@H](C(=O)NC[C@H]2CCCO2)C2CCCC2)CC1 ZINC000036253910 569758611 /nfs/dbraw/zinc/75/86/11/569758611.db2.gz PFESUQWEWUKEDC-GGAORHGYSA-N 1 2 464.006 2.717 50 0 JFAALO Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3nc(C[NH+]4CCC(C)CC4)cs3)CC2)cc1 ZINC000036397867 569775299 /nfs/dbraw/zinc/77/52/99/569775299.db2.gz MGIOHGRRLGYFOH-UHFFFAOYSA-N 1 2 491.683 2.628 50 0 JFAALO O=c1occ(C[NH+]2CCN(c3ccc(F)cc3)CC2)c([O-])c1C[NH+]1CCN(c2ccccn2)CC1 ZINC000101373338 569794659 /nfs/dbraw/zinc/79/46/59/569794659.db2.gz YPHDQCYFMWCZJS-UHFFFAOYSA-N 1 2 479.556 2.524 50 0 JFAALO O=C(NCc1ccccc1)NC1(C(=O)NCc2ccccc2C[NH+]2CCOCC2)CCCC1 ZINC000040050893 569815024 /nfs/dbraw/zinc/81/50/24/569815024.db2.gz JXOHNJLVZOYNHR-UHFFFAOYSA-N 1 2 450.583 2.947 50 0 JFAALO CN(Cc1ccccc1)C(=O)CSc1nc2ccsc2c(=O)n1CCC[NH+]1CCOCC1 ZINC000040146090 569817946 /nfs/dbraw/zinc/81/79/46/569817946.db2.gz UXWZADOSOXGKJB-UHFFFAOYSA-N 1 2 472.636 2.931 50 0 JFAALO CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)N[C@@H]2CCC[N@H+](Cn3c4ccccc4oc3=O)C2)C1 ZINC000040149237 569818836 /nfs/dbraw/zinc/81/88/36/569818836.db2.gz BOKUOJVCMQJTND-QZTJIDSGSA-N 1 2 458.559 2.780 50 0 JFAALO CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)N[C@@H]2CCC[N@@H+](Cn3c4ccccc4oc3=O)C2)C1 ZINC000040149237 569818837 /nfs/dbraw/zinc/81/88/37/569818837.db2.gz BOKUOJVCMQJTND-QZTJIDSGSA-N 1 2 458.559 2.780 50 0 JFAALO O=C(NCC[NH+]1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1)c1ccc2c(c1)OCO2 ZINC000040371231 569824141 /nfs/dbraw/zinc/82/41/41/569824141.db2.gz MZHPOGJFNRMANM-UHFFFAOYSA-N 1 2 469.542 2.549 50 0 JFAALO COC(=O)C1C(C[NH+]2CCN(c3cccc(OC)c3)CC2)=NC(=O)N[C@H]1c1ccc(C)cc1 ZINC000051318381 569851515 /nfs/dbraw/zinc/85/15/15/569851515.db2.gz VQSOAYYQZBFNGB-QHCPKHFHSA-N 1 2 450.539 2.607 50 0 JFAALO Cc1nc(SCC(=O)NC[C@H]2C[N@H+](Cc3ccccc3)CCO2)n(C[C@H]2CCCO2)c1C ZINC000105702493 569853328 /nfs/dbraw/zinc/85/33/28/569853328.db2.gz POFLUMKCNNAFNA-YADHBBJMSA-N 1 2 458.628 2.788 50 0 JFAALO Cc1nc(SCC(=O)NC[C@H]2C[N@@H+](Cc3ccccc3)CCO2)n(C[C@H]2CCCO2)c1C ZINC000105702493 569853329 /nfs/dbraw/zinc/85/33/29/569853329.db2.gz POFLUMKCNNAFNA-YADHBBJMSA-N 1 2 458.628 2.788 50 0 JFAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1ccccc1OCC ZINC000106615588 569854373 /nfs/dbraw/zinc/85/43/73/569854373.db2.gz NVGDSRQUOXYCCK-IERDGZPVSA-N 1 2 459.543 2.532 50 0 JFAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1ccccc1OCC ZINC000106615588 569854374 /nfs/dbraw/zinc/85/43/74/569854374.db2.gz NVGDSRQUOXYCCK-IERDGZPVSA-N 1 2 459.543 2.532 50 0 JFAALO CCOC(=O)C1C(C[N@H+]2CCC[C@@H](C(=O)OCC)C2)=NC(=O)N[C@H]1c1ccccc1OCC ZINC000106615588 569854375 /nfs/dbraw/zinc/85/43/75/569854375.db2.gz NVGDSRQUOXYCCK-IERDGZPVSA-N 1 2 459.543 2.532 50 0 JFAALO CCOC(=O)C1C(C[N@@H+]2CCC[C@@H](C(=O)OCC)C2)=NC(=O)N[C@H]1c1ccccc1OCC ZINC000106615588 569854376 /nfs/dbraw/zinc/85/43/76/569854376.db2.gz NVGDSRQUOXYCCK-IERDGZPVSA-N 1 2 459.543 2.532 50 0 JFAALO CCOC(=O)C1C(C[N@H+]2CCC[C@H](C(=O)OCC)C2)=NC(=O)N[C@@H]1c1cccc(Br)c1 ZINC000106615434 569854453 /nfs/dbraw/zinc/85/44/53/569854453.db2.gz BOBVNJRGZDPLJE-HNAYVOBHSA-N 1 2 494.386 2.895 50 0 JFAALO CCOC(=O)C1C(C[N@@H+]2CCC[C@H](C(=O)OCC)C2)=NC(=O)N[C@@H]1c1cccc(Br)c1 ZINC000106615434 569854454 /nfs/dbraw/zinc/85/44/54/569854454.db2.gz BOBVNJRGZDPLJE-HNAYVOBHSA-N 1 2 494.386 2.895 50 0 JFAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1cccc(Br)c1 ZINC000106615434 569854455 /nfs/dbraw/zinc/85/44/55/569854455.db2.gz BOBVNJRGZDPLJE-HNAYVOBHSA-N 1 2 494.386 2.895 50 0 JFAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1cccc(Br)c1 ZINC000106615434 569854456 /nfs/dbraw/zinc/85/44/56/569854456.db2.gz BOBVNJRGZDPLJE-HNAYVOBHSA-N 1 2 494.386 2.895 50 0 JFAALO O=C1Nc2ccc(Br)cc2[C@@]12[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000138055617 569865643 /nfs/dbraw/zinc/86/56/43/569865643.db2.gz DFFMFVYYJCWRFH-RTXPOLOASA-N 1 2 466.335 2.876 50 0 JFAALO O=C1Nc2ccc(Br)cc2[C@@]12[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000138055617 569865644 /nfs/dbraw/zinc/86/56/44/569865644.db2.gz DFFMFVYYJCWRFH-RTXPOLOASA-N 1 2 466.335 2.876 50 0 JFAALO COc1ccc(C[NH+]2CCN(C(=O)CCNC(=O)c3ccc(F)cc3Cl)CC2)cc1OC ZINC000170626235 569873417 /nfs/dbraw/zinc/87/34/17/569873417.db2.gz ZPPIZBZKVZWRAT-UHFFFAOYSA-N 1 2 463.937 2.961 50 0 JFAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1ccc(OCC)c(OC)c1 ZINC000226945582 570039545 /nfs/dbraw/zinc/03/95/45/570039545.db2.gz YFOINETTYTXGJA-VGOFRKELSA-N 1 2 489.569 2.540 50 0 JFAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1ccc(OCC)c(OC)c1 ZINC000226945582 570039546 /nfs/dbraw/zinc/03/95/46/570039546.db2.gz YFOINETTYTXGJA-VGOFRKELSA-N 1 2 489.569 2.540 50 0 JFAALO CCOC(=O)C1C(C[N@H+]2CCC[C@@H](C(=O)OCC)C2)=NC(=O)N[C@@H]1c1ccc(OCC)c(OC)c1 ZINC000226945582 570039547 /nfs/dbraw/zinc/03/95/47/570039547.db2.gz YFOINETTYTXGJA-VGOFRKELSA-N 1 2 489.569 2.540 50 0 JFAALO CCOC(=O)C1C(C[N@@H+]2CCC[C@@H](C(=O)OCC)C2)=NC(=O)N[C@@H]1c1ccc(OCC)c(OC)c1 ZINC000226945582 570039548 /nfs/dbraw/zinc/03/95/48/570039548.db2.gz YFOINETTYTXGJA-VGOFRKELSA-N 1 2 489.569 2.540 50 0 JFAALO C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)C[N@@H+](Cc2cccs2)C[C@H]2CCCO2)C1=O ZINC000252458498 570081083 /nfs/dbraw/zinc/08/10/83/570081083.db2.gz MFTNZZOCCGSZIT-DVECYGJZSA-N 1 2 470.595 2.704 50 0 JFAALO C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)C[N@H+](Cc2cccs2)C[C@H]2CCCO2)C1=O ZINC000252458498 570081085 /nfs/dbraw/zinc/08/10/85/570081085.db2.gz MFTNZZOCCGSZIT-DVECYGJZSA-N 1 2 470.595 2.704 50 0 JFAALO O=C(C[C@@]1(c2ccccc2)CC(=O)N(CCn2cc[nH+]c2)C1=O)N1CCC(c2ccncc2)CC1 ZINC000299762827 570174887 /nfs/dbraw/zinc/17/48/87/570174887.db2.gz YRYCONVWMDAJDQ-MHZLTWQESA-N 1 2 471.561 2.771 50 0 JFAALO COc1ccc(C[C@@]2(CCC(=O)N3CC[NH+](Cc4ccncc4)CC3)CCC(=O)N2)c(F)c1 ZINC000299767314 570175316 /nfs/dbraw/zinc/17/53/16/570175316.db2.gz FYKQMNAASSDHCZ-VWLOTQADSA-N 1 2 454.546 2.545 50 0 JFAALO COCC[NH+]1CCN(C(=O)c2cnn(-c3nccc(-c4cccc(OC)c4)n3)c2C2CC2)CC1 ZINC000299799832 570177492 /nfs/dbraw/zinc/17/74/92/570177492.db2.gz UDQVBAKNRFTUMW-UHFFFAOYSA-N 1 2 462.554 2.620 50 0 JFAALO COc1ccccc1-n1c(O)c([C@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)c(=O)[nH]c1=S ZINC000001321284 194084701 /nfs/dbraw/zinc/08/47/01/194084701.db2.gz KFDFMAXGZNHCSU-GOSISDBHSA-N 1 2 469.519 2.550 50 0 biogenic JFAALO COc1ccccc1-n1c(O)c([C@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)c(=O)[nH]c1=S ZINC000001321284 194084704 /nfs/dbraw/zinc/08/47/04/194084704.db2.gz KFDFMAXGZNHCSU-GOSISDBHSA-N 1 2 469.519 2.550 50 0 biogenic JFAALO O=S(=O)(c1nnn2c1nc(N1CCN(c3cccc[nH+]3)CC1)c1ccccc12)c1ccccc1 ZINC000009152466 194569166 /nfs/dbraw/zinc/56/91/66/194569166.db2.gz PDWWJEBNTTYJEF-UHFFFAOYSA-N 1 2 471.546 2.832 50 0 JFAALO COc1cc(C(=O)N[C@H](C)c2ccc(-n3cc[nH+]c3)cc2)ccc1OCC(=O)N1CCOCC1 ZINC000009871342 195006303 /nfs/dbraw/zinc/00/63/03/195006303.db2.gz QNTYCWTUFWBKGI-GOSISDBHSA-N 1 2 464.522 2.610 50 0 JFAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccccc1)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 ZINC000009950866 195033485 /nfs/dbraw/zinc/03/34/85/195033485.db2.gz YIQKEKCEVKSLOR-GOSISDBHSA-N 1 2 471.608 2.866 50 0 JFAALO Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)N[C@H](C)c2ccc(-n3cc[nH+]c3)cc2)C1 ZINC000012602849 195047933 /nfs/dbraw/zinc/04/79/33/195047933.db2.gz TWUGZVCNOOJWCQ-DNVCBOLYSA-N 1 2 457.556 2.755 50 0 JFAALO C[C@@H](Sc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1)C(=O)Nc1ccc2c(c1)CCC2 ZINC000012643400 195072584 /nfs/dbraw/zinc/07/25/84/195072584.db2.gz UJQZORZRRAVGHD-MRXNPFEDSA-N 1 2 460.625 2.626 50 0 JFAALO COc1cccc([C@H](NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c2[nH+]ccn2C)c1 ZINC000012629188 195061418 /nfs/dbraw/zinc/06/14/18/195061418.db2.gz KWJJQIWYOVJSRF-QFIPXVFZSA-N 1 2 468.579 2.735 50 0 JFAALO O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000012676053 195082452 /nfs/dbraw/zinc/08/24/52/195082452.db2.gz JQVSOOKFYKLSMS-UHFFFAOYSA-N 1 2 499.633 2.867 50 0 JFAALO CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CC[NH+](CC(=O)N3CCCCCC3)CC2)nc1 ZINC000012676680 195082602 /nfs/dbraw/zinc/08/26/02/195082602.db2.gz IPEFFLDFLUNTCX-UHFFFAOYSA-N 1 2 485.654 2.821 50 0 JFAALO C[N@H+](CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1cnn(Cc2ccccc2)c1 ZINC000012684219 195085342 /nfs/dbraw/zinc/08/53/42/195085342.db2.gz HOMJQEXVYSKUPM-UHFFFAOYSA-N 1 2 467.595 2.786 50 0 JFAALO C[N@@H+](CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1cnn(Cc2ccccc2)c1 ZINC000012684219 195085345 /nfs/dbraw/zinc/08/53/45/195085345.db2.gz HOMJQEXVYSKUPM-UHFFFAOYSA-N 1 2 467.595 2.786 50 0 JFAALO C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)cc2)C1 ZINC000012691272 195088427 /nfs/dbraw/zinc/08/84/27/195088427.db2.gz ASBMUWMQVKMXJO-LJQANCHMSA-N 1 2 485.606 2.794 50 0 JFAALO O=C(CN1CCN(C(=O)C[N@@H+]2CCCC[C@@H]2c2nc3ccccc3s2)CC1)N1CCCC1 ZINC000012749216 195104507 /nfs/dbraw/zinc/10/45/07/195104507.db2.gz MKRCSJWTGLTJCC-HXUWFJFHSA-N 1 2 455.628 2.590 50 0 JFAALO O=C(CN1CCN(C(=O)C[N@H+]2CCCC[C@@H]2c2nc3ccccc3s2)CC1)N1CCCC1 ZINC000012749216 195104510 /nfs/dbraw/zinc/10/45/10/195104510.db2.gz MKRCSJWTGLTJCC-HXUWFJFHSA-N 1 2 455.628 2.590 50 0 JFAALO CC[C@@H](C)c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)cc1 ZINC000012762455 195111658 /nfs/dbraw/zinc/11/16/58/195111658.db2.gz IQBXMRSXQBYVBW-QGZVFWFLSA-N 1 2 451.614 2.937 50 0 JFAALO O=S(=O)(c1cccc(Cl)c1)N1CCN(c2[nH+]cnc3c2cnn3-c2ccccc2)CC1 ZINC000012765349 195113319 /nfs/dbraw/zinc/11/33/19/195113319.db2.gz NCAUTOFZTICYMK-UHFFFAOYSA-N 1 2 454.943 2.980 50 0 JFAALO C[C@H](NC(=O)c1ccc2c(c1)C(=O)N(CCC[NH+]1CCOCC1)C2=O)c1ccc(F)cc1F ZINC000012800926 195139321 /nfs/dbraw/zinc/13/93/21/195139321.db2.gz BCOJGMUHVSLKPG-HNNXBMFYSA-N 1 2 457.477 2.774 50 0 JFAALO O=S(=O)(c1cc(F)ccc1F)N1CCN(c2[nH+]cnc3c2cnn3-c2ccccc2)CC1 ZINC000012815959 195146808 /nfs/dbraw/zinc/14/68/08/195146808.db2.gz GXZIIGCPEWEQMF-UHFFFAOYSA-N 1 2 456.478 2.605 50 0 JFAALO CCCC[N@H+](CCCNC(=O)CNC(=S)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)c1ccccc1 ZINC000020681709 195204111 /nfs/dbraw/zinc/20/41/11/195204111.db2.gz MTQOLVRKFHRGDF-YADHBBJMSA-N 1 2 495.693 2.955 50 0 JFAALO CCCC[N@@H+](CCCNC(=O)CNC(=S)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)c1ccccc1 ZINC000020681709 195204112 /nfs/dbraw/zinc/20/41/12/195204112.db2.gz MTQOLVRKFHRGDF-YADHBBJMSA-N 1 2 495.693 2.955 50 0 JFAALO COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@@H]3c1c(O)n(-c2ccc(Cl)cc2)c(=O)n(C)c1=O ZINC000020757636 195216422 /nfs/dbraw/zinc/21/64/22/195216422.db2.gz KGDWFYUNNWPERP-HXUWFJFHSA-N 1 2 452.898 2.620 50 0 biogenic JFAALO O=C(CC[NH+]1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)Nc1ccc(F)cc1 ZINC000020766345 195221803 /nfs/dbraw/zinc/22/18/03/195221803.db2.gz WQONXIWZKPOKHW-UHFFFAOYSA-N 1 2 470.364 2.923 50 0 JFAALO CC(C)(C)NC(=O)c1cn(C2CCCCC2)cc(C(=O)NCC(C)(C)[NH+]2CCOCC2)c1=O ZINC000020906650 195245372 /nfs/dbraw/zinc/24/53/72/195245372.db2.gz UHAVCKWYCIZFKA-UHFFFAOYSA-N 1 2 460.619 2.722 50 0 JFAALO Cc1c2c(nn1-c1ccc(Cl)cc1)c(N1CCC(C(=O)NCC[NH+]3CCOCC3)CC1)nnc2C ZINC000020938682 195254212 /nfs/dbraw/zinc/25/42/12/195254212.db2.gz PWWNXNMFMSQROV-UHFFFAOYSA-N 1 2 498.031 2.751 50 0 JFAALO O=C(NCC[NH+]1CCOCC1)c1ccc(CN2c3cc(-c4ccccc4)nn3CCC2=O)cc1 ZINC000020938592 195254316 /nfs/dbraw/zinc/25/43/16/195254316.db2.gz AXRDJYZJTYLLSE-UHFFFAOYSA-N 1 2 459.550 2.549 50 0 JFAALO CCOC(=O)c1[nH]c(C)c(C(=O)N2CCC(CC(=O)N3CCN(c4cccc[nH+]4)CC3)CC2)c1C ZINC000021153860 195284224 /nfs/dbraw/zinc/28/42/24/195284224.db2.gz QJQUDAGLGKZSTP-UHFFFAOYSA-N 1 2 481.597 2.794 50 0 JFAALO CCOC(=O)c1ccc(S(=O)(=O)N2CC[NH+](C[C@@H](O)COc3ccc4ccccc4c3)CC2)cc1 ZINC000021902410 195328935 /nfs/dbraw/zinc/32/89/35/195328935.db2.gz GTVAPSAYJSCXJD-HSZRJFAPSA-N 1 2 498.601 2.763 50 0 JFAALO CC[N@H+](CCCNC(=O)[C@@H]1CCCN1c1nnc(N2CCCC2=O)s1)c1cccc(C)c1 ZINC000021927155 195334632 /nfs/dbraw/zinc/33/46/32/195334632.db2.gz DFGOMZMIYBWEHT-IBGZPJMESA-N 1 2 456.616 2.975 50 0 JFAALO CC[N@@H+](CCCNC(=O)[C@@H]1CCCN1c1nnc(N2CCCC2=O)s1)c1cccc(C)c1 ZINC000021927155 195334635 /nfs/dbraw/zinc/33/46/35/195334635.db2.gz DFGOMZMIYBWEHT-IBGZPJMESA-N 1 2 456.616 2.975 50 0 JFAALO COc1ccc(NC(=O)C(=O)NC[C@@H](c2cccnc2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000058136083 195365658 /nfs/dbraw/zinc/36/56/58/195365658.db2.gz YGTZGVAMHXTHLY-DEOSSOPVSA-N 1 2 459.550 2.708 50 0 JFAALO O=C(NC[C@H](c1cccnc1)[NH+]1CCN(c2ccc(F)cc2)CC1)C(=O)Nc1ccccc1F ZINC000058136802 195366394 /nfs/dbraw/zinc/36/63/94/195366394.db2.gz KTJCMPVRKHPJEB-HSZRJFAPSA-N 1 2 465.504 2.978 50 0 JFAALO COc1cc(NC(=O)c2ccco2)c(C(=O)N2CC[NH+](Cc3ccncc3)CC2)cc1OC ZINC000058159076 195368140 /nfs/dbraw/zinc/36/81/40/195368140.db2.gz WQIWSNKWCOYCGS-UHFFFAOYSA-N 1 2 450.495 2.902 50 0 JFAALO CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)C[NH2+][C@](C)(C(N)=O)c2ccccc2)cc1 ZINC000058163275 195369659 /nfs/dbraw/zinc/36/96/59/195369659.db2.gz BZJDNFPRFWDKCJ-DEOSSOPVSA-N 1 2 472.611 2.569 50 0 JFAALO CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)C[NH2+][C@@](C)(C(N)=O)c2ccccc2)cc1 ZINC000058163274 195369764 /nfs/dbraw/zinc/36/97/64/195369764.db2.gz BZJDNFPRFWDKCJ-XMMPIXPASA-N 1 2 472.611 2.569 50 0 JFAALO C[C@@H]1CCCCN1C(=O)C[NH+]1CCN(c2ccc(-c3ccc4c(c3)OCCCO4)nn2)CC1 ZINC000058196059 195372921 /nfs/dbraw/zinc/37/29/21/195372921.db2.gz NTLCAXZFWJCRNU-LJQANCHMSA-N 1 2 451.571 2.828 50 0 JFAALO Cn1cc(-c2cc3n(n2)CCC(=O)N3CC(=O)N2CCN(c3cccc[nH+]3)CC2)c2ccccc21 ZINC000021645307 195319524 /nfs/dbraw/zinc/31/95/24/195319524.db2.gz QMAAHYXVPCKXKW-UHFFFAOYSA-N 1 2 469.549 2.522 50 0 JFAALO O=C(CSc1nc2ccccc2c(=O)n1CCC[NH+]1CCOCC1)NCCc1ccccc1 ZINC000021728429 195320688 /nfs/dbraw/zinc/32/06/88/195320688.db2.gz FAQPPWNEEVWRKD-UHFFFAOYSA-N 1 2 466.607 2.570 50 0 JFAALO CC(=O)N1CCN(C(=O)c2ccc(CSc3nc(N4CCOCC4)c(C)c(C)[nH+]3)cc2)CC1 ZINC000036064079 519580348 /nfs/dbraw/zinc/58/03/48/519580348.db2.gz PQLQNTMJUXYJQF-UHFFFAOYSA-N 1 2 469.611 2.527 50 0 JFAALO CC(=O)Nc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCC[NH+]2CCOCC2)cc1 ZINC000021608322 519722910 /nfs/dbraw/zinc/72/29/10/519722910.db2.gz SSWBLRCBXGZXON-UHFFFAOYSA-N 1 2 495.605 2.808 50 0 JFAALO CCNC(=O)c1cn(C2CCCC2)cc(C(=O)N2CC[NH+](Cc3cccc(C)c3)CC2)c1=O ZINC000014993862 519901226 /nfs/dbraw/zinc/90/12/26/519901226.db2.gz ZXOYZQWXYPBVPA-UHFFFAOYSA-N 1 2 450.583 2.980 50 0 JFAALO CCN(CC)C(=O)CO[C@@H]1CN(CCc2ccccc2)C(=O)C[N@H+](Cc2ccc(O)cc2)C1 ZINC000014748531 520490178 /nfs/dbraw/zinc/49/01/78/520490178.db2.gz UZJJRGJHBRSNLT-DEOSSOPVSA-N 1 2 453.583 2.533 50 0 JFAALO CCN(CC)C(=O)CO[C@@H]1CN(CCc2ccccc2)C(=O)C[N@@H+](Cc2ccc(O)cc2)C1 ZINC000014748531 520490189 /nfs/dbraw/zinc/49/01/89/520490189.db2.gz UZJJRGJHBRSNLT-DEOSSOPVSA-N 1 2 453.583 2.533 50 0 JFAALO CC1CCN(C(=O)[C@H]([NH2+]CC(=O)Nc2ccccc2SCC(N)=O)c2ccccc2)CC1 ZINC000048326741 520987030 /nfs/dbraw/zinc/98/70/30/520987030.db2.gz CBOOTJWXKBTFLG-HSZRJFAPSA-N 1 2 454.596 2.792 50 0 JFAALO CCC(=O)N(CCCN1CCCC1=O)Cc1cc2ccc(OC)cc2[nH+]c1N1CCOCC1 ZINC000014984976 521087746 /nfs/dbraw/zinc/08/77/46/521087746.db2.gz WSVLFLLHHILQKJ-UHFFFAOYSA-N 1 2 454.571 2.831 50 0 JFAALO CCCCn1c(CSc2[nH+]cnc3c2cnn3C)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 ZINC000021754914 521364226 /nfs/dbraw/zinc/36/42/26/521364226.db2.gz FOMLARXTQNKOCB-UHFFFAOYSA-N 1 2 476.566 2.704 50 0 JFAALO CCOC(=O)c1c2c(sc1NC(=O)CN1CC[NH+](CC(=O)N3CCCCC3)CC1)C[C@@H](C)CC2 ZINC000022789366 521415459 /nfs/dbraw/zinc/41/54/59/521415459.db2.gz DTDMAEXJVBCQDM-SFHVURJKSA-N 1 2 490.670 2.618 50 0 JFAALO CC[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3N3CCOCC3)c2)CC1 ZINC000014870562 521690645 /nfs/dbraw/zinc/69/06/45/521690645.db2.gz WRXCSYXDBBMUCV-UHFFFAOYSA-N 1 2 493.029 2.755 50 0 JFAALO CC[NH+]1CCN(c2nc3c(S(=O)(=O)c4cc(C)ccc4C)nnn3c3ccsc32)CC1 ZINC000020516466 521700901 /nfs/dbraw/zinc/70/09/01/521700901.db2.gz UJPHGYFUHXYTPK-UHFFFAOYSA-N 1 2 456.597 2.931 50 0 JFAALO COCCn1c(C)cc(O)c([C@H](c2ccccn2)[NH+]2CCN(c3ccccc3F)CC2)c1=O ZINC000022697839 522065861 /nfs/dbraw/zinc/06/58/61/522065861.db2.gz PDGQYFSVQYRFRT-DEOSSOPVSA-N 1 2 452.530 2.954 50 0 JFAALO CC[C@@H](C)[C@H]1[NH2+]C2(CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)N(CCCOC)C1=O ZINC000036028162 522402339 /nfs/dbraw/zinc/40/23/39/522402339.db2.gz JKNGSECSRMVHOO-VQIMIIECSA-N 1 2 458.024 2.704 50 0 JFAALO CCn1c2ccc(S(=O)(=O)N(C)C)cc2nc1CN1CC[NH+](Cc2cc(F)ccc2OC)CC1 ZINC000022786358 523267538 /nfs/dbraw/zinc/26/75/38/523267538.db2.gz JILIMPGBUFLLRZ-UHFFFAOYSA-N 1 2 489.617 2.772 50 0 JFAALO COc1ccc(/C=C(/NC(=O)c2ccc(Cl)cc2)C(=O)NCC[NH+]2CCOCC2)cc1OC ZINC000033628159 523380811 /nfs/dbraw/zinc/38/08/11/523380811.db2.gz YWQQEDXAQXTMMS-HMMYKYKNSA-N 1 2 473.957 2.577 50 0 JFAALO C[NH+]1CCN(CN2c3ccccc3[C@@](O)(CC(=O)c3ccc(Br)s3)C2=O)CC1 ZINC000020414362 523905345 /nfs/dbraw/zinc/90/53/45/523905345.db2.gz SZNFAEFWSGYJCZ-FQEVSTJZSA-N 1 2 464.385 2.523 50 0 JFAALO COc1ccc(CCC(=O)N2CCOc3ccc(C[NH+]4CCN(C(C)=O)CC4)cc3C2)cc1OC ZINC000014987008 523920355 /nfs/dbraw/zinc/92/03/55/523920355.db2.gz FJHPQDLWTJAGSP-UHFFFAOYSA-N 1 2 481.593 2.722 50 0 JFAALO COc1ccc(C[NH+]2CCN(C(=O)c3c[nH]nc3-c3ccc4c(c3)OCCO4)CC2)cc1F ZINC000045727895 524031031 /nfs/dbraw/zinc/03/10/31/524031031.db2.gz OZDFZFOUAMQRMG-UHFFFAOYSA-N 1 2 452.486 2.954 50 0 JFAALO COc1ccc(C[C@@]2(CCC(=O)N3CC[NH+](Cc4cccnc4)CC3)CCC(=O)N2)c(F)c1 ZINC000014882093 524144178 /nfs/dbraw/zinc/14/41/78/524144178.db2.gz GSMJTMGNUCFJKC-VWLOTQADSA-N 1 2 454.546 2.545 50 0 JFAALO Cc1ccc(CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1S(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000033255749 524431718 /nfs/dbraw/zinc/43/17/18/524431718.db2.gz VRIZAZUUAYYQKF-NHCUHLMSSA-N 1 2 482.606 2.576 50 0 JFAALO COc1ccc(NC(=O)c2nnc(C(=O)NCC[NH+]3CCN(c4cccc(C)c4C)CC3)s2)cc1 ZINC000033060196 524656228 /nfs/dbraw/zinc/65/62/28/524656228.db2.gz JSNQZAMGLMYJHR-UHFFFAOYSA-N 1 2 494.621 2.968 50 0 JFAALO Cc1cccc(OCc2nnc(C(=O)Nc3cccc(C(=O)NCC[NH+]4CCOCC4)c3)s2)c1 ZINC000033027412 524767970 /nfs/dbraw/zinc/76/79/70/524767970.db2.gz WEXAHQAYTODXPK-UHFFFAOYSA-N 1 2 481.578 2.740 50 0 JFAALO COc1ccc(OC)c(S(=O)(=O)Nc2cc(C(=O)NC3CCCC3)ccc2N2CC[NH2+]CC2)c1 ZINC000033034246 524879370 /nfs/dbraw/zinc/87/93/70/524879370.db2.gz FAABONPKNHESTE-UHFFFAOYSA-N 1 2 488.610 2.587 50 0 JFAALO COc1ccc(OCC[NH+]2CCN(CC(=O)N3CCN(c4cccc(C)c4C)CC3)CC2)cc1 ZINC000022818077 524954651 /nfs/dbraw/zinc/95/46/51/524954651.db2.gz NLJVNADGENYTRF-UHFFFAOYSA-N 1 2 466.626 2.657 50 0 JFAALO Cc1ccccc1-c1noc(CCc2nnc3ccc(N4CCN(c5cccc[nH+]5)CC4)nn32)n1 ZINC000033279893 525019542 /nfs/dbraw/zinc/01/95/42/525019542.db2.gz GMOKBULHZPNEEX-UHFFFAOYSA-N 1 2 467.537 2.990 50 0 JFAALO COc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1I ZINC000016425617 525037838 /nfs/dbraw/zinc/03/78/38/525037838.db2.gz DOIXFPVJBVUPRH-UHFFFAOYSA-N 1 2 472.348 2.806 50 0 JFAALO C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)N[C@@H](c3[nH+]ccn3C)c3cccc(F)c3)c2)C[C@@H](C)O1 ZINC000012520313 525053366 /nfs/dbraw/zinc/05/33/66/525053366.db2.gz OKCNAVSJGKDNQA-DRSNIGMVSA-N 1 2 486.569 2.877 50 0 JFAALO COc1ccc([C@@H](NC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)c2[nH+]ccn2C)cc1 ZINC000012507801 525199568 /nfs/dbraw/zinc/19/95/68/525199568.db2.gz YJRIAHCFAYHNQP-OAQYLSRUSA-N 1 2 454.552 2.660 50 0 JFAALO Cc1ccccc1OCc1nnc(C(=O)Nc2cccc(C(=O)NCC[NH+]3CCOCC3)c2)s1 ZINC000033027324 525317579 /nfs/dbraw/zinc/31/75/79/525317579.db2.gz PQPCYDNPVKFEKX-UHFFFAOYSA-N 1 2 481.578 2.740 50 0 JFAALO COc1ccc2cc(CN(CCCN3CCCC3=O)C(=O)[C@@H]3CCCO3)c(N3CCOCC3)[nH+]c2c1 ZINC000014968493 525625501 /nfs/dbraw/zinc/62/55/01/525625501.db2.gz FJXLVRKPXDFPTO-DEOSSOPVSA-N 1 2 496.608 2.600 50 0 JFAALO Cc1ccc([C@]2(c3ccccc3)NC(=O)N(CC(=O)N3CCN(c4cccc[nH+]4)CC3)C2=O)cc1C ZINC000016699053 526054063 /nfs/dbraw/zinc/05/40/63/526054063.db2.gz WUAUKPVBPKKJJU-NDEPHWFRSA-N 1 2 483.572 2.843 50 0 JFAALO COc1cccc(C[C@H](C2CCN(C(=O)[C@@H](C)[NH+]3CCOCC3)CC2)N(C)C(=O)c2cccnc2)c1 ZINC000014993707 526077356 /nfs/dbraw/zinc/07/73/56/526077356.db2.gz KHEDTTJUAULCFD-QFQXNSOFSA-N 1 2 494.636 2.733 50 0 JFAALO Cc1cnc(SCC[NH+]2CCOCC2)nc1[C@H]1CCCN(C(=O)Cc2ccc3c(c2)OCO3)C1 ZINC000014979679 526102184 /nfs/dbraw/zinc/10/21/84/526102184.db2.gz QROSLIZRYKEOIF-FQEVSTJZSA-N 1 2 484.622 2.887 50 0 JFAALO CSc1cccc(N2C[C@H](C(=O)NC3CC[NH+](CC(=O)Nc4ccccc4)CC3)CC2=O)c1 ZINC000025523270 526108215 /nfs/dbraw/zinc/10/82/15/526108215.db2.gz DWEXZECAUAHLMQ-GOSISDBHSA-N 1 2 466.607 2.981 50 0 JFAALO COc1cccc(Cn2nc(C(=O)N3CCC[C@@H](O)C3)c3c2CC[N@H+](Cc2ccoc2)C3)c1 ZINC000014732724 526110786 /nfs/dbraw/zinc/11/07/86/526110786.db2.gz PQKQSSSTJILPJD-HXUWFJFHSA-N 1 2 450.539 2.688 50 0 JFAALO COc1cccc(Cn2nc(C(=O)N3CCC[C@@H](O)C3)c3c2CC[N@@H+](Cc2ccoc2)C3)c1 ZINC000014732724 526110794 /nfs/dbraw/zinc/11/07/94/526110794.db2.gz PQKQSSSTJILPJD-HXUWFJFHSA-N 1 2 450.539 2.688 50 0 JFAALO O=C(NCC[NH+]1CCN(c2ccccc2F)CC1)[C@@H]1CCCN(c2nc3cccnc3s2)C1 ZINC000033045203 526313315 /nfs/dbraw/zinc/31/33/15/526313315.db2.gz YMIOYGLYFZRLGY-GOSISDBHSA-N 1 2 468.602 2.985 50 0 JFAALO O=C(CCC(=O)N1CCOc2ccc(Cl)cc21)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020465969 526381878 /nfs/dbraw/zinc/38/18/78/526381878.db2.gz WTPRQKMEBXWWEZ-UHFFFAOYSA-N 1 2 471.941 2.919 50 0 JFAALO c1cc(N2CCOCC2)[nH+]cc1Nc1nc(CN2CCOCC2)nc2sc3c(c21)CCC3 ZINC000010643183 526432960 /nfs/dbraw/zinc/43/29/60/526432960.db2.gz VIULOOQJJKMVMB-UHFFFAOYSA-N 1 2 452.584 2.987 50 0 JFAALO O=C(CCn1cnc2sc3c(c2c1=O)CCCC3)N[C@@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000016260997 526686272 /nfs/dbraw/zinc/68/62/72/526686272.db2.gz GGIXXMDWKLPSGM-FQEVSTJZSA-N 1 2 466.607 2.917 50 0 JFAALO O=C(CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)Nc1ccccc1C(=O)NC1CCCC1 ZINC000022797495 526776686 /nfs/dbraw/zinc/77/66/86/526776686.db2.gz DRSLJYLQOOYCEI-UHFFFAOYSA-N 1 2 464.566 2.844 50 0 JFAALO O=C(N[C@H](C[NH+]1CCOCC1)c1ccccc1)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 ZINC000016831158 526993334 /nfs/dbraw/zinc/99/33/34/526993334.db2.gz JADOPTPLLDPOKE-HSZRJFAPSA-N 1 2 493.576 2.555 50 0 JFAALO O=C(CSc1nnc(C[NH+]2CCCC2)n1-c1ccccc1)NC[C@H]1COc2ccccc2O1 ZINC000008745481 554648767 /nfs/dbraw/zinc/64/87/67/554648767.db2.gz ZWGDNJDBLLDMAK-IBGZPJMESA-N 1 2 465.579 2.911 50 0 JFAALO CC[C@@H]1Cc2c3ccccc3[nH]c2[C@@H](c2c(O)[nH]c(=O)n(CCc3ccc(OC)c(OC)c3)c2=O)[NH2+]1 ZINC000008764324 554664627 /nfs/dbraw/zinc/66/46/27/554664627.db2.gz JCKLMQLGCFUQED-VOIUYBSRSA-N 1 2 490.560 2.997 50 0 biogenic JFAALO CC[C@@H]1Cc2c3ccccc3[nH]c2[C@@H](c2c(=O)[nH]c(=O)n(CCc3ccc(OC)c(OC)c3)c2O)[NH2+]1 ZINC000008764324 554664629 /nfs/dbraw/zinc/66/46/29/554664629.db2.gz JCKLMQLGCFUQED-VOIUYBSRSA-N 1 2 490.560 2.997 50 0 biogenic JFAALO O=c1[nH]c(=O)n(-c2ccc(Br)cc2)c(O)c1[C@H]1[NH2+]CCc2c3ccccc3[nH]c21 ZINC000008917883 554813560 /nfs/dbraw/zinc/81/35/60/554813560.db2.gz HHUBOOFATUNFFZ-GOSISDBHSA-N 1 2 453.296 2.710 50 0 biogenic JFAALO CNC(=O)c1c2c(sc1NC(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)C[N@@H+](C)CC2 ZINC000008920037 554816915 /nfs/dbraw/zinc/81/69/15/554816915.db2.gz YLTIEGCCOKNADI-UHFFFAOYSA-N 1 2 476.624 2.523 50 0 JFAALO CNC(=O)c1c2c(sc1NC(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)C[N@H+](C)CC2 ZINC000008920037 554816917 /nfs/dbraw/zinc/81/69/17/554816917.db2.gz YLTIEGCCOKNADI-UHFFFAOYSA-N 1 2 476.624 2.523 50 0 JFAALO CCCc1nnc(NC(=O)c2cn(CC)c3cc(N4CC[NH+](C)CC4)c(F)cc3c2=O)s1 ZINC000008995871 554856376 /nfs/dbraw/zinc/85/63/76/554856376.db2.gz VLFZTKWMHNVSJB-UHFFFAOYSA-N 1 2 458.563 2.969 50 0 JFAALO Cn1c2ccc(S(=O)(=O)Nc3ccc4c(c3)[nH+]cn4C3CCCCC3)cc2n(C)c(=O)c1=O ZINC000009129732 554928368 /nfs/dbraw/zinc/92/83/68/554928368.db2.gz ZKHHPXBDASWYKZ-UHFFFAOYSA-N 1 2 467.551 2.893 50 0 JFAALO CC(=O)c1ccc(S(=O)(=O)NCc2ccc(C(=O)NCc3cn4ccccc4[nH+]3)cc2)cc1 ZINC000009377638 555139164 /nfs/dbraw/zinc/13/91/64/555139164.db2.gz CIPGEUNVDVDNLB-UHFFFAOYSA-N 1 2 462.531 2.945 50 0 JFAALO COc1ccc(CN2C(SCC(=O)OCc3ccccc3)=[NH+][C@H]3CS(=O)(=O)C[C@H]32)cc1OC ZINC000009420237 555186943 /nfs/dbraw/zinc/18/69/43/555186943.db2.gz WJEQNUJSXMASOI-RBUKOAKNSA-N 1 2 490.603 2.518 50 0 JFAALO COc1ccc([C@@H](CNC(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)[NH+]2CCCC2)cc1 ZINC000009498192 555282549 /nfs/dbraw/zinc/28/25/49/555282549.db2.gz IBYZOSDPELKETG-FCHUYYIVSA-N 1 2 482.606 2.562 50 0 JFAALO O=C(C[N@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCN(c2cccc(Cl)c2)CC1 ZINC000009549253 555346809 /nfs/dbraw/zinc/34/68/09/555346809.db2.gz NVWVSLATXZSFLG-UHFFFAOYSA-N 1 2 495.020 2.524 50 0 JFAALO O=C(C[N@@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCN(c2cccc(Cl)c2)CC1 ZINC000009549253 555346811 /nfs/dbraw/zinc/34/68/11/555346811.db2.gz NVWVSLATXZSFLG-UHFFFAOYSA-N 1 2 495.020 2.524 50 0 JFAALO CC[N@H+](CCCNC(=O)CCCc1nnc2n1c1ccsc1c(=O)n2C)c1ccccc1 ZINC000009673568 555397564 /nfs/dbraw/zinc/39/75/64/555397564.db2.gz UKOBGDXORPCLPI-UHFFFAOYSA-N 1 2 452.584 2.998 50 0 JFAALO CC[N@@H+](CCCNC(=O)CCCc1nnc2n1c1ccsc1c(=O)n2C)c1ccccc1 ZINC000009673568 555397568 /nfs/dbraw/zinc/39/75/68/555397568.db2.gz UKOBGDXORPCLPI-UHFFFAOYSA-N 1 2 452.584 2.998 50 0 JFAALO Cn1cc[nH+]c1[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccc(F)cc1 ZINC000009683396 555411594 /nfs/dbraw/zinc/41/15/94/555411594.db2.gz IFLGJERJDUDUEV-HXUWFJFHSA-N 1 2 492.960 2.753 50 0 JFAALO CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2[nH+]cnc3c2cnn3-c2ccccc2)C1=O ZINC000009691255 555418219 /nfs/dbraw/zinc/41/82/19/555418219.db2.gz NNTZRONVFGVTDO-XMMPIXPASA-N 1 2 487.545 2.796 50 0 JFAALO O=C(c1ccccc1I)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000013514209 555485087 /nfs/dbraw/zinc/48/50/87/555485087.db2.gz MIOFVNNYEANUHM-UHFFFAOYSA-N 1 2 450.276 2.978 50 0 JFAALO Nc1nc(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)nc(Nc2ccccc2Cl)n1 ZINC000019944539 555562786 /nfs/dbraw/zinc/56/27/86/555562786.db2.gz PGRFLSYYIQPSGV-UHFFFAOYSA-N 1 2 453.934 2.897 50 0 JFAALO COc1ccc(S(=O)(=O)Nc2nc3ccc(C(=O)NCCc4c[nH+]c[nH]4)cc3s2)cc1 ZINC000013719095 555595397 /nfs/dbraw/zinc/59/53/97/555595397.db2.gz LHUCZCAHHOIFIE-UHFFFAOYSA-N 1 2 457.537 2.801 50 0 JFAALO Brc1cccc([C@H]2NC3=NCN(CC[NH+]4CCOCC4)CN3c3nc4ccccc4n32)c1 ZINC000020101446 555634074 /nfs/dbraw/zinc/63/40/74/555634074.db2.gz CLONTIOIHKSBIK-NRFANRHFSA-N 1 2 496.413 2.674 50 0 JFAALO O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1Cl)NCC[NH+]1CCOCC1 ZINC000013858178 555636525 /nfs/dbraw/zinc/63/65/25/555636525.db2.gz CMCQRULTVODLEX-UHFFFAOYSA-N 1 2 488.393 2.621 50 0 JFAALO COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCCn3cc[nH+]c3)cc2)cc1OC ZINC000013945109 555657592 /nfs/dbraw/zinc/65/75/92/555657592.db2.gz LZMAFTYLBREWIY-UHFFFAOYSA-N 1 2 458.540 2.546 50 0 JFAALO O=C(C[C@@H]1NC(=O)c2ccccc21)N1CCC2(C[C@@H]2C(=O)N2CC[NH+](Cc3cccs3)CC2)CC1 ZINC000020149517 555665057 /nfs/dbraw/zinc/66/50/57/555665057.db2.gz OVIIYDMTQOUANJ-PKTZIBPZSA-N 1 2 492.645 2.896 50 0 JFAALO CCOc1cc2c(cc1OCC)[C@@H]1[C@H](C(=O)NCC[NH+]3CCOCC3)c3ccccc3C(=O)N1CC2 ZINC000020155361 555675649 /nfs/dbraw/zinc/67/56/49/555675649.db2.gz LGWDTBCYTAVJPI-CLJLJLNGSA-N 1 2 493.604 2.769 50 0 JFAALO CC[NH+]1CCN(C(=O)c2cnc3ccc(S(=O)(=O)Nc4cc(C)cc(C)c4)cc3c2O)CC1 ZINC000020211954 555705037 /nfs/dbraw/zinc/70/50/37/555705037.db2.gz ICOGHPLDFIGRFW-UHFFFAOYSA-N 1 2 468.579 2.723 50 0 JFAALO CC[NH+]1CCN(C(=O)c2c[nH]c3ccc(S(=O)(=O)Nc4cc(C)cc(C)c4)cc3c2=O)CC1 ZINC000020211954 555705038 /nfs/dbraw/zinc/70/50/38/555705038.db2.gz ICOGHPLDFIGRFW-UHFFFAOYSA-N 1 2 468.579 2.723 50 0 JFAALO CCOC(=O)C1CC[NH+](CC2=NC(=O)N[C@H](c3ccc(OC(C)C)cc3)C2C(=O)OCC)CC1 ZINC000020214360 555709311 /nfs/dbraw/zinc/70/93/11/555709311.db2.gz BTZQNRXXILPECS-JOCHJYFZSA-N 1 2 473.570 2.920 50 0 JFAALO CCOC(=O)C1=C(C[NH+]2CCC(C(=O)OCC)CC2)NC(=O)N[C@@H]1c1ccc(OC(C)C)cc1 ZINC000020214360 555709314 /nfs/dbraw/zinc/70/93/14/555709314.db2.gz BTZQNRXXILPECS-JOCHJYFZSA-N 1 2 473.570 2.920 50 0 JFAALO Cc1ccc(S(=O)(=O)N2CCC(NC(=O)N3CC[NH+](Cc4ccsc4)CC3)CC2)cc1 ZINC000014198327 555730443 /nfs/dbraw/zinc/73/04/43/555730443.db2.gz WEWHLHNQHDCNJD-UHFFFAOYSA-N 1 2 462.641 2.737 50 0 JFAALO Cn1cc[nH+]c1[C@H](NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1ccc(F)cc1 ZINC000010656337 555730673 /nfs/dbraw/zinc/73/06/73/555730673.db2.gz HCSVAINGXNLNBX-OPAMFIHVSA-N 1 2 450.470 2.589 50 0 JFAALO CC(C)CN(C(=O)C[N@H+](C)Cc1ccccc1Br)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000014240257 555741015 /nfs/dbraw/zinc/74/10/15/555741015.db2.gz HNRWDHDKYWTFHT-UHFFFAOYSA-N 1 2 494.434 2.658 50 0 JFAALO CC(C)CN(C(=O)C[N@@H+](C)Cc1ccccc1Br)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000014240257 555741018 /nfs/dbraw/zinc/74/10/18/555741018.db2.gz HNRWDHDKYWTFHT-UHFFFAOYSA-N 1 2 494.434 2.658 50 0 JFAALO O=C1S/C(=C/c2cn(Cc3ccccc3)c3ccccc23)C(=O)N1C[NH+](CCO)CCO ZINC000020266019 555748027 /nfs/dbraw/zinc/74/80/27/555748027.db2.gz WDQNXRGFMQOAEQ-HYARGMPZSA-N 1 2 451.548 2.970 50 0 JFAALO C[C@@H](NC(=O)C(=O)NCc1cccnc1)[C@@H](c1cccs1)[NH+]1CCN(c2ccccc2F)CC1 ZINC000020288818 555758715 /nfs/dbraw/zinc/75/87/15/555758715.db2.gz CNJPDAUJLBGSDY-JPYJTQIMSA-N 1 2 481.597 2.967 50 0 JFAALO C[C@H](NC(=O)C(=O)NCc1ccccn1)[C@H](c1cccs1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000020289065 555759552 /nfs/dbraw/zinc/75/95/52/555759552.db2.gz KYOWESIPQCCOLC-FDDCHVKYSA-N 1 2 481.597 2.967 50 0 JFAALO CCOc1ccc(NC(=O)CSc2[nH+]cnc3c2cnn3C)cc1S(=O)(=O)N1CCCCC1 ZINC000011684968 555799099 /nfs/dbraw/zinc/79/90/99/555799099.db2.gz QYJMJMDXNJCRHS-UHFFFAOYSA-N 1 2 490.611 2.667 50 0 JFAALO CCOC(=O)C1C(CN2CC[NH+](Cc3ccccc3)CC2)=NC(=O)N[C@H]1c1ccc(F)cc1 ZINC000020557898 555809317 /nfs/dbraw/zinc/80/93/17/555809317.db2.gz DDABWWJSQKWWNW-QHCPKHFHSA-N 1 2 452.530 2.815 50 0 JFAALO Cc1oc(-c2ccc(C(=O)NCC[NH+]3CCOCC3)cc2)nc1CS(=O)(=O)c1ccc(C)cc1 ZINC000020560179 555810988 /nfs/dbraw/zinc/81/09/88/555810988.db2.gz YKLCQORJSXLYQF-UHFFFAOYSA-N 1 2 483.590 2.994 50 0 JFAALO CCOC(=O)C1C(C[NH+]2CCN(c3cccc(OC)c3)CC2)=NC(=O)N[C@@H]1c1ccc(C)cc1 ZINC000020560220 555811010 /nfs/dbraw/zinc/81/10/10/555811010.db2.gz WEQGALVANDNOPP-XMMPIXPASA-N 1 2 464.566 2.997 50 0 JFAALO COc1cccc(C[NH+]2CCN(CC(=O)Nc3sc4c(c3C(N)=O)CC[C@@H](C)C4)CC2)c1 ZINC000020568838 555822306 /nfs/dbraw/zinc/82/23/06/555822306.db2.gz SAGXNVQXOPSZOG-MRXNPFEDSA-N 1 2 456.612 2.737 50 0 JFAALO CC[NH+](CC)c1ccc(NS(=O)(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2)cc1 ZINC000011858238 555837886 /nfs/dbraw/zinc/83/78/86/555837886.db2.gz MBZYCCBZMMULFN-HNNXBMFYSA-N 1 2 451.570 2.646 50 0 JFAALO O=C(c1ccc2c(c1)[nH]c(=S)n(C[C@H]1CCCO1)c2=O)N1CC[NH+](C2CCCCC2)CC1 ZINC000020643723 555845588 /nfs/dbraw/zinc/84/55/88/555845588.db2.gz SAEYSQYCVMUMNC-LJQANCHMSA-N 1 2 456.612 2.955 50 0 JFAALO O=C(CCCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3)N1CC[NH+](Cc2ccccc2)CC1 ZINC000020644447 555845995 /nfs/dbraw/zinc/84/59/95/555845995.db2.gz KCEKNRBBVSCHRC-UHFFFAOYSA-N 1 2 466.563 2.912 50 0 JFAALO CC[NH+](CC)CCn1c(=O)c2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2[nH]c1=S ZINC000020645547 555846986 /nfs/dbraw/zinc/84/69/86/555846986.db2.gz XUKBQVLKTBBIFG-UHFFFAOYSA-N 1 2 465.623 2.989 50 0 JFAALO O=C(c1ccc2c(c1)OCO2)N(Cc1ccc(OCC[NH+]2CCOCC2)cc1)C[C@@H]1CCCO1 ZINC000015006058 555850806 /nfs/dbraw/zinc/85/08/06/555850806.db2.gz LRXFVIODEVEYDF-QHCPKHFHSA-N 1 2 468.550 2.948 50 0 JFAALO COc1ccc(-c2cc(C(=O)NCCc3cn4ccccc4[nH+]3)nn2[C@H]2CCS(=O)(=O)C2)cc1 ZINC000011906190 555854242 /nfs/dbraw/zinc/85/42/42/555854242.db2.gz MJFDQFQLVYGLMT-IBGZPJMESA-N 1 2 479.562 2.539 50 0 JFAALO Cc1sc2nc(CN3CC[NH+](CC(=O)N4CCCc5ccccc54)CC3)[nH]c(=O)c2c1C ZINC000022246931 555897064 /nfs/dbraw/zinc/89/70/64/555897064.db2.gz MGFDSODKZXZONO-UHFFFAOYSA-N 1 2 451.596 2.698 50 0 JFAALO CCCCNC(=O)c1ccc(-n2nnnc2[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)cc1 ZINC000015414713 555906199 /nfs/dbraw/zinc/90/61/99/555906199.db2.gz YUVABAODTQAQAP-HXUWFJFHSA-N 1 2 464.526 2.507 50 0 biogenic JFAALO CCCCNC(=O)c1ccc(-n2nnnc2[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)cc1 ZINC000015414713 555906200 /nfs/dbraw/zinc/90/62/00/555906200.db2.gz YUVABAODTQAQAP-HXUWFJFHSA-N 1 2 464.526 2.507 50 0 biogenic JFAALO CCCCCNC(=O)c1cccc(-n2nnnc2[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)c1 ZINC000015415089 555906948 /nfs/dbraw/zinc/90/69/48/555906948.db2.gz HYFYGYAIWDGPEO-NRFANRHFSA-N 1 2 478.553 2.897 50 0 biogenic JFAALO CCCCCNC(=O)c1cccc(-n2nnnc2[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)c1 ZINC000015415089 555906950 /nfs/dbraw/zinc/90/69/50/555906950.db2.gz HYFYGYAIWDGPEO-NRFANRHFSA-N 1 2 478.553 2.897 50 0 biogenic JFAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1cccc(C(=O)NC(C)(C)C)c1)[N@H+](C)CC3)OCO2 ZINC000015415353 555907433 /nfs/dbraw/zinc/90/74/33/555907433.db2.gz YLLVORIJFAZMHT-IBGZPJMESA-N 1 2 464.526 2.505 50 0 biogenic JFAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1cccc(C(=O)NC(C)(C)C)c1)[N@@H+](C)CC3)OCO2 ZINC000015415353 555907435 /nfs/dbraw/zinc/90/74/35/555907435.db2.gz YLLVORIJFAZMHT-IBGZPJMESA-N 1 2 464.526 2.505 50 0 biogenic JFAALO Cc1cc(N2CCN([C@H](C)C(=O)Nc3ccc(N4CCOCC4)cc3)CC2)nc(C(C)C)[nH+]1 ZINC000015506681 555912025 /nfs/dbraw/zinc/91/20/25/555912025.db2.gz GDUORTCSRFNSFX-HXUWFJFHSA-N 1 2 452.603 2.894 50 0 JFAALO O=C(C[C@@]1(c2ccccc2)CC(=O)N(CCn2cc[nH+]c2)C1=O)N(CC1CCC1)C[C@@H]1CCCO1 ZINC000012151192 555923806 /nfs/dbraw/zinc/92/38/06/555923806.db2.gz XXXBKMCBNYHZNU-HOFKKMOUSA-N 1 2 478.593 2.778 50 0 JFAALO O=C(NCc1ccc(N2CCOCC2)[nH+]c1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 ZINC000012172642 555934059 /nfs/dbraw/zinc/93/40/59/555934059.db2.gz JEDHUENBORAAJW-UHFFFAOYSA-N 1 2 492.601 2.595 50 0 JFAALO C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)NCc3ccc(N4CCOCC4)[nH+]c3)cc2)C1 ZINC000012172686 555934094 /nfs/dbraw/zinc/93/40/94/555934094.db2.gz KAQWYFVOUYJBKZ-OALUTQOASA-N 1 2 472.611 2.515 50 0 JFAALO O=C(CSc1nc(=O)n(CC[NH+]2CCOCC2)c2c1CCC2)Nc1cccc(C(F)(F)F)c1 ZINC000022908831 555965719 /nfs/dbraw/zinc/96/57/19/555965719.db2.gz AVXMZLXKSFJMNE-UHFFFAOYSA-N 1 2 482.528 2.814 50 0 JFAALO CC(C)[C@@H](NC(=O)C[N@@H+]1CCCN(CC(=O)NC(C)(C)C)CC1)c1ccc2c(c1)OCCCO2 ZINC000022912969 555968394 /nfs/dbraw/zinc/96/83/94/555968394.db2.gz AAXGDUUOJANIMQ-RUZDIDTESA-N 1 2 474.646 2.584 50 0 JFAALO CC(C)[C@@H](NC(=O)C[N@H+]1CCCN(CC(=O)NC(C)(C)C)CC1)c1ccc2c(c1)OCCCO2 ZINC000022912969 555968397 /nfs/dbraw/zinc/96/83/97/555968397.db2.gz AAXGDUUOJANIMQ-RUZDIDTESA-N 1 2 474.646 2.584 50 0 JFAALO O=C(CNC(=O)CN1CC[NH+](Cc2cccc(C(F)(F)F)c2)CC1)Nc1ccc(F)c(F)c1F ZINC000022918792 555972473 /nfs/dbraw/zinc/97/24/73/555972473.db2.gz ONOFWOVAJUTGDB-UHFFFAOYSA-N 1 2 488.432 2.995 50 0 JFAALO C[C@@H]1CC(=O)Nc2cc(S(=O)(=O)NCC[NH+]3CCN(c4ccccc4F)CC3)ccc2S1 ZINC000015730575 555972702 /nfs/dbraw/zinc/97/27/02/555972702.db2.gz SJNHVVFEUXXWEL-MRXNPFEDSA-N 1 2 478.615 2.749 50 0 JFAALO CCN(CC(=O)NCc1ccc(F)cc1)C(=O)CN1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000022918978 555972796 /nfs/dbraw/zinc/97/27/96/555972796.db2.gz MOCUQKSOWXPQMA-UHFFFAOYSA-N 1 2 460.981 2.762 50 0 JFAALO O=C(C[NH+]1CCN(Cn2nc3sc4ccccc4n3c2=S)CC1)NCc1ccccc1 ZINC000022924696 555977004 /nfs/dbraw/zinc/97/70/04/555977004.db2.gz DMLSYAKITARYLF-UHFFFAOYSA-N 1 2 452.609 2.971 50 0 JFAALO CCOC(=O)c1c2cc(OC[C@@H](O)C[NH+]3CCN(CCO)CC3)ccc2oc1-c1ccccc1 ZINC000022927915 555978507 /nfs/dbraw/zinc/97/85/07/555978507.db2.gz FFQWHBQDWDLBEX-FQEVSTJZSA-N 1 2 468.550 2.626 50 0 JFAALO Cc1ccc(NC(=O)CN2CC[NH+](CC(=O)N3C[C@H](C)C[C@H](C)C3)CC2)cc1Br ZINC000022929658 555982073 /nfs/dbraw/zinc/98/20/73/555982073.db2.gz OKDJSMMZNCBJGI-CALCHBBNSA-N 1 2 465.436 2.818 50 0 JFAALO O=C(CN1CC[NH+](Cc2ccc3c(c2)CCO3)CC1)Nc1ccccc1I ZINC000022929915 555982820 /nfs/dbraw/zinc/98/28/20/555982820.db2.gz NOIDYAUXOHXOPD-UHFFFAOYSA-N 1 2 477.346 2.982 50 0 JFAALO C[C@@H]1C[C@@H](C)CN(C(=O)C[NH+]2CCN(CC(=O)Nc3ccccc3Br)CC2)C1 ZINC000022932951 555985654 /nfs/dbraw/zinc/98/56/54/555985654.db2.gz SDMYYHAZKAPTOY-IAGOWNOFSA-N 1 2 451.409 2.510 50 0 JFAALO C[NH+]1CCN(C2(CNC(=O)COc3ccc4nc5n(c(=O)c4c3)CCCCC5)CCCCC2)CC1 ZINC000022935752 555988731 /nfs/dbraw/zinc/98/87/31/555988731.db2.gz BCEAHXMFRGGLDS-UHFFFAOYSA-N 1 2 481.641 2.568 50 0 JFAALO CCc1ccc(NC(=O)CN(C(=O)N2CC[NH+](C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000022996668 555996364 /nfs/dbraw/zinc/99/63/64/555996364.db2.gz CCYZWUILTARJMO-UHFFFAOYSA-N 1 2 458.584 2.554 50 0 JFAALO Cn1cc[nH+]c1[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1 ZINC000012529844 555999723 /nfs/dbraw/zinc/99/97/23/555999723.db2.gz RYGISPNINUROHC-HXUWFJFHSA-N 1 2 474.970 2.614 50 0 JFAALO COc1ccc(NC(=O)C(=O)NC[C@@H](c2cccc3ccccc32)[NH+]2CCOCC2)cc1OC ZINC000023107694 556008841 /nfs/dbraw/zinc/00/88/41/556008841.db2.gz JXLCHGBEZAWONG-QFIPXVFZSA-N 1 2 463.534 2.985 50 0 JFAALO COCCCNC(=O)C[NH+]1CCN(Cn2nc(Nc3ccccc3Cl)sc2=S)CC1 ZINC000023254269 556035681 /nfs/dbraw/zinc/03/56/81/556035681.db2.gz HEDIKSOMRDOHLD-UHFFFAOYSA-N 1 2 471.052 2.799 50 0 JFAALO Cn1cc[nH+]c1[C@@H](NC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1cccc(F)c1 ZINC000012556875 556043525 /nfs/dbraw/zinc/04/35/25/556043525.db2.gz MLJOMBAWKRSXGT-NRFANRHFSA-N 1 2 481.553 2.626 50 0 JFAALO C[C@@H](Sc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1)C(=O)NCCC1=CCCCC1 ZINC000012557581 556045768 /nfs/dbraw/zinc/04/57/68/556045768.db2.gz CXGRTTZYPHIHHB-QGZVFWFLSA-N 1 2 452.646 2.505 50 0 JFAALO CCOC(=O)C1C(C[N@H+](C)Cc2ccccc2N2CCOCC2)=NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000012557919 556046401 /nfs/dbraw/zinc/04/64/01/556046401.db2.gz GXLYXDKPVUQXGE-VWLOTQADSA-N 1 2 494.592 2.835 50 0 JFAALO CCOC(=O)C1C(C[N@@H+](C)Cc2ccccc2N2CCOCC2)=NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000012557919 556046404 /nfs/dbraw/zinc/04/64/04/556046404.db2.gz GXLYXDKPVUQXGE-VWLOTQADSA-N 1 2 494.592 2.835 50 0 JFAALO CCOC(=O)C1=C(C[N@H+](C)Cc2ccccc2N2CCOCC2)NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000012557919 556046409 /nfs/dbraw/zinc/04/64/09/556046409.db2.gz GXLYXDKPVUQXGE-VWLOTQADSA-N 1 2 494.592 2.835 50 0 JFAALO CCOC(=O)C1=C(C[N@@H+](C)Cc2ccccc2N2CCOCC2)NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000012557919 556046413 /nfs/dbraw/zinc/04/64/13/556046413.db2.gz GXLYXDKPVUQXGE-VWLOTQADSA-N 1 2 494.592 2.835 50 0 JFAALO Cc1cc(Br)ccc1NC(=O)CN1CC[NH+](CC(=O)N2C[C@H](C)C[C@H](C)C2)CC1 ZINC000023371126 556049722 /nfs/dbraw/zinc/04/97/22/556049722.db2.gz SOFRLBYQMVDERV-CALCHBBNSA-N 1 2 465.436 2.818 50 0 JFAALO C[N@@H+]1CCc2nc(NC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)sc2C1 ZINC000015880145 556051789 /nfs/dbraw/zinc/05/17/89/556051789.db2.gz DBLUCZOGFHSKKR-UHFFFAOYSA-N 1 2 461.034 2.885 50 0 JFAALO C[N@H+]1CCc2nc(NC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)sc2C1 ZINC000015880145 556051792 /nfs/dbraw/zinc/05/17/92/556051792.db2.gz DBLUCZOGFHSKKR-UHFFFAOYSA-N 1 2 461.034 2.885 50 0 JFAALO COc1ccc(C(=O)Nc2nc3c(s2)C[N@H+](C)CC3)cc1S(=O)(=O)N1CCCC[C@@H]1C ZINC000023607148 556080055 /nfs/dbraw/zinc/08/00/55/556080055.db2.gz GUAKRINARZEHMX-AWEZNQCLSA-N 1 2 464.613 2.955 50 0 JFAALO COc1ccc(C(=O)Nc2nc3c(s2)C[N@@H+](C)CC3)cc1S(=O)(=O)N1CCCC[C@@H]1C ZINC000023607148 556080056 /nfs/dbraw/zinc/08/00/56/556080056.db2.gz GUAKRINARZEHMX-AWEZNQCLSA-N 1 2 464.613 2.955 50 0 JFAALO COc1ccc(C[NH+]2CCN(C(=O)[C@@H]3CCCCN3S(=O)(=O)c3ccccc3)CC2)cc1F ZINC000023737761 556086770 /nfs/dbraw/zinc/08/67/70/556086770.db2.gz YMZLVPKCWFQYBV-QFIPXVFZSA-N 1 2 475.586 2.722 50 0 JFAALO CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)N2CC[NH+](CCOc3ccccc3)CC2)cc1 ZINC000023818886 556089677 /nfs/dbraw/zinc/08/96/77/556089677.db2.gz AKJYVUQZGFAISP-UHFFFAOYSA-N 1 2 487.622 2.513 50 0 JFAALO O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCc1ccccc1C[NH+]1CCOCC1 ZINC000023864863 556093563 /nfs/dbraw/zinc/09/35/63/556093563.db2.gz YXDJSAMBZNOHLH-UHFFFAOYSA-N 1 2 471.623 2.552 50 0 JFAALO CC[C@]1(C)NC(=O)N(CC(=O)N2CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1=O ZINC000023865075 556093780 /nfs/dbraw/zinc/09/37/80/556093780.db2.gz AUDUSXWAJVJUPK-VWLOTQADSA-N 1 2 470.520 2.919 50 0 JFAALO O=C(c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000023866255 556094860 /nfs/dbraw/zinc/09/48/60/556094860.db2.gz FDAORMJJEWYXKN-FQEVSTJZSA-N 1 2 478.014 2.755 50 0 JFAALO COc1ccc(OCC[NH+]2CCN(C(=O)c3cc(S(=O)(=O)N4CCCC4)ccc3C)CC2)cc1 ZINC000023866392 556094872 /nfs/dbraw/zinc/09/48/72/556094872.db2.gz KNZRNJGLKGRJOM-UHFFFAOYSA-N 1 2 487.622 2.625 50 0 JFAALO O=C(c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000023866258 556094894 /nfs/dbraw/zinc/09/48/94/556094894.db2.gz FDAORMJJEWYXKN-HXUWFJFHSA-N 1 2 478.014 2.755 50 0 JFAALO Cc1ccc([C@@H](C[NH+]2CCOCC2)NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1 ZINC000023872971 556095799 /nfs/dbraw/zinc/09/57/99/556095799.db2.gz WHBOZRGXAFQOHX-OAQYLSRUSA-N 1 2 477.652 2.647 50 0 JFAALO Cc1ccc([C@H](C[NH+]2CCOCC2)NC(=O)c2ccc(NC(=O)CSc3nncn3C)cc2)cc1 ZINC000023935833 556102082 /nfs/dbraw/zinc/10/20/82/556102082.db2.gz YDDSBIHEIKNKCQ-QFIPXVFZSA-N 1 2 494.621 2.658 50 0 JFAALO C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N[C@H](C[NH+]2CCOCC2)c2ccccc2)C1=O ZINC000023955667 556104022 /nfs/dbraw/zinc/10/40/22/556104022.db2.gz ALAHPTOUFFUBPW-UFHPHHKVSA-N 1 2 486.572 2.797 50 0 JFAALO C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N[C@@H](C[NH+]2CCOCC2)c2ccccc2)C1=O ZINC000023955659 556104043 /nfs/dbraw/zinc/10/40/43/556104043.db2.gz ALAHPTOUFFUBPW-CUBQBAPOSA-N 1 2 486.572 2.797 50 0 JFAALO COc1ccc([C@@H](NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)c2[nH+]ccn2C)cc1 ZINC000024025931 556117378 /nfs/dbraw/zinc/11/73/78/556117378.db2.gz DEWFDSYJCIGGRU-YLJYHZDGSA-N 1 2 474.608 2.797 50 0 JFAALO COc1ccc(C)cc1C[NH+]1CCN(C(=O)CN2C(=O)N[C@](C)(CCc3ccccc3)C2=O)CC1 ZINC000024529337 556135231 /nfs/dbraw/zinc/13/52/31/556135231.db2.gz PBOHFFDVNYEVQB-HHHXNRCGSA-N 1 2 478.593 2.591 50 0 JFAALO O=S(=O)(NCc1ccc(N2CCOCC2)[nH+]c1)c1cc(Br)ccc1Br ZINC000012944405 556156338 /nfs/dbraw/zinc/15/63/38/556156338.db2.gz PFMVHRNNSUDMLI-UHFFFAOYSA-N 1 2 491.205 2.922 50 0 JFAALO COCCn1cc2c(=O)n(-c3ccccc3)nc-2c(C(=O)N2CC[NH+](Cc3ccc(F)cc3)CC2)c1 ZINC000016942966 556181335 /nfs/dbraw/zinc/18/13/35/556181335.db2.gz CLILXLYGWZCRBX-UHFFFAOYSA-N 1 2 489.551 2.882 50 0 JFAALO Cc1cc(N2CCN(CC(=O)Nc3sc4c(c3C(N)=O)CCCC4)CC2)nc(C(C)C)[nH+]1 ZINC000012998334 556190995 /nfs/dbraw/zinc/19/09/95/556190995.db2.gz ZWWAITRJLBGXFC-UHFFFAOYSA-N 1 2 456.616 2.708 50 0 JFAALO COc1ccccc1NC(=O)Cn1cc(OC)c(=O)cc1C[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000016973705 556192840 /nfs/dbraw/zinc/19/28/40/556192840.db2.gz GDSXKQLLTIZHPU-UHFFFAOYSA-N 1 2 480.540 2.966 50 0 JFAALO COc1ccc([C@H](NC(=O)c2cc(S(=O)(=O)NC3CC3)ccc2C)c2[nH+]ccn2C)cc1 ZINC000025160799 556199458 /nfs/dbraw/zinc/19/94/58/556199458.db2.gz CGINHAZVAPFVGW-NRFANRHFSA-N 1 2 454.552 2.697 50 0 JFAALO CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(Cn4cc[nH+]c4)c3)CC2)o1 ZINC000025180737 556203022 /nfs/dbraw/zinc/20/30/22/556203022.db2.gz LKADVRQMXLIGIW-UHFFFAOYSA-N 1 2 486.550 2.741 50 0 JFAALO C[C@@]1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)Nc2ccc(C[NH+]3CCOCC3)cc2)C1=O ZINC000025431287 556215389 /nfs/dbraw/zinc/21/53/89/556215389.db2.gz BIJNHAUGXRHYML-DEOSSOPVSA-N 1 2 488.491 2.526 50 0 JFAALO COc1cc(OC)cc([C@@H](NC(=O)COc2ccc3c(c2)CCC(=O)N3)c2[nH+]ccn2C)c1 ZINC000025457736 556216607 /nfs/dbraw/zinc/21/66/07/556216607.db2.gz PCOUJDRSYFOOGN-HSZRJFAPSA-N 1 2 450.495 2.607 50 0 JFAALO CCOc1ccc(OC[C@@H](O)C[N@H+](CC)Cc2nc3cc(OC)c(OC)cc3c(=O)[nH]2)cc1 ZINC000025660341 556228811 /nfs/dbraw/zinc/22/88/11/556228811.db2.gz VEOWBFQRXWQUMF-INIZCTEOSA-N 1 2 457.527 2.601 50 0 JFAALO CCOc1ccc(OC[C@@H](O)C[N@@H+](CC)Cc2nc3cc(OC)c(OC)cc3c(=O)[nH]2)cc1 ZINC000025660341 556228813 /nfs/dbraw/zinc/22/88/13/556228813.db2.gz VEOWBFQRXWQUMF-INIZCTEOSA-N 1 2 457.527 2.601 50 0 JFAALO COc1cccc(C[N@H+](C)CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)c1OC ZINC000013040381 556243304 /nfs/dbraw/zinc/24/33/04/556243304.db2.gz OFNMXJDIWWSNAK-UHFFFAOYSA-N 1 2 455.964 2.678 50 0 JFAALO COc1cccc(C[N@@H+](C)CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)c1OC ZINC000013040381 556243307 /nfs/dbraw/zinc/24/33/07/556243307.db2.gz OFNMXJDIWWSNAK-UHFFFAOYSA-N 1 2 455.964 2.678 50 0 JFAALO Cc1cc(N2CCN([C@@H](C)C(=O)NCC(=O)Nc3ccc(F)c(F)c3F)CC2)nc(C(C)C)[nH+]1 ZINC000027545429 556294564 /nfs/dbraw/zinc/29/45/64/556294564.db2.gz PRLCPWJIAQXXEH-HNNXBMFYSA-N 1 2 478.519 2.591 50 0 JFAALO O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)N1CC[NH+](C[C@H]2CCCO2)CC1 ZINC000013114312 556318815 /nfs/dbraw/zinc/31/88/15/556318815.db2.gz MSBUTLFNLPZYRF-LJQANCHMSA-N 1 2 470.035 2.842 50 0 JFAALO CCOC(=O)C1C(C[NH+]2CCN(c3ccccc3)CC2)=NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000018708490 556323789 /nfs/dbraw/zinc/32/37/89/556323789.db2.gz MAOFLHGTKPZNPZ-HSZRJFAPSA-N 1 2 450.539 2.689 50 0 JFAALO CCOC(=O)C1=C(CN2CC[NH+](Cc3cccnc3)CC2)N(CC)C(=O)N[C@@H]1c1ccccc1 ZINC000028631990 556338205 /nfs/dbraw/zinc/33/82/05/556338205.db2.gz QTIVSCHQBLSOMG-XMMPIXPASA-N 1 2 463.582 2.803 50 0 JFAALO O=C(NCc1ccc(Cn2cc[nH+]c2)cc1)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 ZINC000028695215 556339954 /nfs/dbraw/zinc/33/99/54/556339954.db2.gz KVBXSIMQIZGHIP-UHFFFAOYSA-N 1 2 474.533 2.927 50 0 JFAALO CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@@H+](Cc2cccs2)C[C@@H]2CCCO2)C1=O ZINC000028731043 556340679 /nfs/dbraw/zinc/34/06/79/556340679.db2.gz SRGMTCJVDYDIQU-MBSDFSHPSA-N 1 2 456.568 2.618 50 0 JFAALO CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@H+](Cc2cccs2)C[C@@H]2CCCO2)C1=O ZINC000028731043 556340683 /nfs/dbraw/zinc/34/06/83/556340683.db2.gz SRGMTCJVDYDIQU-MBSDFSHPSA-N 1 2 456.568 2.618 50 0 JFAALO NS(=O)(=O)c1cc(C(=O)N2CC[NH+](Cc3ccc(OC(F)(F)F)cc3)CC2)ccc1Cl ZINC000029284711 556350129 /nfs/dbraw/zinc/35/01/29/556350129.db2.gz DZYVQUWPFMATSE-UHFFFAOYSA-N 1 2 477.892 2.844 50 0 JFAALO C[C@@H](NC(=O)C[NH+]1CCN(Cc2cc(=O)n3ccccc3n2)CC1)c1cccc2ccccc21 ZINC000029522379 556353035 /nfs/dbraw/zinc/35/30/35/556353035.db2.gz JUIOMQNEVCYGST-HXUWFJFHSA-N 1 2 455.562 2.843 50 0 JFAALO C[C@@H](NC(=O)CN1CC[NH+](Cc2cc(=O)n3ccccc3n2)CC1)c1cccc2ccccc21 ZINC000029522379 556353039 /nfs/dbraw/zinc/35/30/39/556353039.db2.gz JUIOMQNEVCYGST-HXUWFJFHSA-N 1 2 455.562 2.843 50 0 JFAALO CCOC(=O)C1C(C[N@@H+]2CCc3cc(OC)c(OC)cc3C2)=NC(=O)N[C@H]1c1ccccc1 ZINC000030673187 556369701 /nfs/dbraw/zinc/36/97/01/556369701.db2.gz WDWDUJYEIJTTOB-QHCPKHFHSA-N 1 2 451.523 2.933 50 0 JFAALO CCOC(=O)C1C(C[N@H+]2CCc3cc(OC)c(OC)cc3C2)=NC(=O)N[C@H]1c1ccccc1 ZINC000030673187 556369703 /nfs/dbraw/zinc/36/97/03/556369703.db2.gz WDWDUJYEIJTTOB-QHCPKHFHSA-N 1 2 451.523 2.933 50 0 JFAALO COc1cc2c(cc1OC)C[N@@H+]([C@@H](C)C(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C)CC2 ZINC000030674287 556369903 /nfs/dbraw/zinc/36/99/03/556369903.db2.gz MDHDTLOOOLVARK-INIZCTEOSA-N 1 2 461.584 2.648 50 0 JFAALO COc1cc2c(cc1OC)C[N@H+]([C@@H](C)C(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C)CC2 ZINC000030674287 556369909 /nfs/dbraw/zinc/36/99/09/556369909.db2.gz MDHDTLOOOLVARK-INIZCTEOSA-N 1 2 461.584 2.648 50 0 JFAALO COc1ccc(I)cc1S(=O)(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019800252 556377318 /nfs/dbraw/zinc/37/73/18/556377318.db2.gz FZHZSEALMXTNGV-UHFFFAOYSA-N 1 2 472.348 2.806 50 0 JFAALO CCOC(=O)c1sc(NC(=O)C[NH+]2CCC(C(=O)N3C[C@@H](C)O[C@H](C)C3)CC2)cc1C ZINC000032927206 556544608 /nfs/dbraw/zinc/54/46/08/556544608.db2.gz BSIYRLKKMDPGCE-HZPDHXFCSA-N 1 2 451.589 2.520 50 0 JFAALO C[C@H]1CCCC[N@@H+]1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Br)cc1 ZINC000008596191 562944333 /nfs/dbraw/zinc/94/43/33/562944333.db2.gz NGPOPWNVTACPPX-AWEZNQCLSA-N 1 2 460.376 2.619 50 0 JFAALO C[C@H]1CCCC[N@H+]1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Br)cc1 ZINC000008596191 562944335 /nfs/dbraw/zinc/94/43/35/562944335.db2.gz NGPOPWNVTACPPX-AWEZNQCLSA-N 1 2 460.376 2.619 50 0 JFAALO CCCCCN(C(=O)C[N@H+](C)Cc1ccc(OC)cc1OC)c1c(N)n(CCCC)c(=O)[nH]c1=O ZINC000008686246 562952737 /nfs/dbraw/zinc/95/27/37/562952737.db2.gz VEQDQMPZLAKHDD-UHFFFAOYSA-N 1 2 489.617 2.591 50 0 JFAALO CCCCCN(C(=O)C[N@@H+](C)Cc1ccc(OC)cc1OC)c1c(N)n(CCCC)c(=O)[nH]c1=O ZINC000008686246 562952738 /nfs/dbraw/zinc/95/27/38/562952738.db2.gz VEQDQMPZLAKHDD-UHFFFAOYSA-N 1 2 489.617 2.591 50 0 JFAALO CC1CCN(S(=O)(=O)c2ccc(NC(=O)C[NH+]3CCN(c4ccccc4)CC3)cc2)CC1 ZINC000055142346 563205964 /nfs/dbraw/zinc/20/59/64/563205964.db2.gz GKIRAFNRHNNQRH-UHFFFAOYSA-N 1 2 456.612 2.868 50 0 aggregator JFAALO COc1ccccc1CNC(=O)C(=O)NC[C@H](c1cccnc1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000056896265 563206256 /nfs/dbraw/zinc/20/62/56/563206256.db2.gz MCHHSWLALICWPO-XMMPIXPASA-N 1 2 491.567 2.525 50 0 JFAALO Cn1c2nc(N3CC[NH+](Cc4ccccc4F)CC3)n(Cc3cccc(Cl)c3)c2c(=O)[nH]c1=O ZINC000056952760 569593432 /nfs/dbraw/zinc/59/34/32/569593432.db2.gz KXTWZDGPSJTJGR-UHFFFAOYSA-N 1 2 482.947 2.586 50 0 JFAALO Cn1c2nc(N3CC[NH+](Cc4ccccc4F)CC3)n(C/C=C/c3ccccc3)c2c(=O)[nH]c1=O ZINC000056952844 569593585 /nfs/dbraw/zinc/59/35/85/569593585.db2.gz RNMOJIUNTUWMIM-JXMROGBWSA-N 1 2 474.540 2.598 50 0 JFAALO COc1ccc(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1S(=O)(=O)NC1CC1 ZINC000057281380 569595518 /nfs/dbraw/zinc/59/55/18/569595518.db2.gz IBLBOLCGTKGQLZ-VMPITWQZSA-N 1 2 455.580 2.607 50 0 JFAALO O=C(C[NH+]1CCN(c2ccc(O)cc2)CC1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000057296913 569596099 /nfs/dbraw/zinc/59/60/99/569596099.db2.gz NOVWFCONGRKWSW-UHFFFAOYSA-N 1 2 472.611 2.718 50 0 JFAALO CCN1C[C@@H](C[N@H+](C)CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)Oc2ccccc21 ZINC000008724065 569599606 /nfs/dbraw/zinc/59/96/06/569599606.db2.gz JMNCIOVPGCIRBO-HXUWFJFHSA-N 1 2 472.611 2.629 50 0 JFAALO CCN1C[C@@H](C[N@@H+](C)CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)Oc2ccccc21 ZINC000008724065 569599607 /nfs/dbraw/zinc/59/96/07/569599607.db2.gz JMNCIOVPGCIRBO-HXUWFJFHSA-N 1 2 472.611 2.629 50 0 JFAALO CCOc1ccccc1N1CC[NH+](CC2=NC(=O)N[C@@H](c3ccccc3)C2C(=O)OC)CC1 ZINC000057414268 569599719 /nfs/dbraw/zinc/59/97/19/569599719.db2.gz SQXLMGRHLBWZJH-QHCPKHFHSA-N 1 2 450.539 2.689 50 0 JFAALO COC(=O)C1C(C[NH+]2CCN(c3ccccc3C)CC2)=NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 ZINC000057414498 569600021 /nfs/dbraw/zinc/60/00/21/569600021.db2.gz BUMMRUHABIYPNO-DEOSSOPVSA-N 1 2 480.565 2.615 50 0 JFAALO COC(=O)C1C(C[NH+]2CCN(c3ccccc3C)CC2)=NC(=O)N[C@@H]1c1cccc(OC)c1 ZINC000057414692 569600137 /nfs/dbraw/zinc/60/01/37/569600137.db2.gz WHFBPIYSYOFKCX-HSZRJFAPSA-N 1 2 450.539 2.607 50 0 JFAALO CCOC(=O)C1=C(C[NH+]2CCN(c3ccc(C)cc3)CC2)NC(=O)N[C@@H]1c1cccc(OC)c1 ZINC000057414809 569600241 /nfs/dbraw/zinc/60/02/41/569600241.db2.gz RQGQUFSBKAOQSV-XMMPIXPASA-N 1 2 464.566 2.997 50 0 JFAALO O=C(N[C@H]1CS(=O)(=O)C[C@@H]1[NH+]1CCCC1)c1ccc(COc2ccc(Br)cc2)o1 ZINC000062606690 569613037 /nfs/dbraw/zinc/61/30/37/569613037.db2.gz IGSRFMWFODJDPR-ROUUACIJSA-N 1 2 483.384 2.612 50 0 JFAALO Cc1cc2nc(C)c(=O)n(CCC(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c2cc1C ZINC000033005586 569614526 /nfs/dbraw/zinc/61/45/26/569614526.db2.gz OMLMGZHRUBRZCS-UHFFFAOYSA-N 1 2 462.550 2.785 50 0 JFAALO COc1ccc(-c2csc3nc(C)nc(N4CC[NH+](CC(=O)N5CCOCC5)CC4)c23)cc1OC ZINC000062734770 569614750 /nfs/dbraw/zinc/61/47/50/569614750.db2.gz VWJHZNQYSCCTBJ-UHFFFAOYSA-N 1 2 497.621 2.665 50 0 JFAALO COc1cc(-c2nnc(CCC(=O)N3CC[NH+](C)CC3)c(=O)[nH]2)ccc1OCc1cccc(F)c1 ZINC000034766662 569658613 /nfs/dbraw/zinc/65/86/13/569658613.db2.gz TVJSFDAFAPQEJS-UHFFFAOYSA-N 1 2 481.528 2.678 50 0 JFAALO COc1cc(-c2nnc(CCC(=O)N3CC[NH+](C(C)C)CC3)c(=O)[nH]2)ccc1OCC1CCC1 ZINC000034767404 569658740 /nfs/dbraw/zinc/65/87/40/569658740.db2.gz SEXLUGSTSKAVSE-UHFFFAOYSA-N 1 2 469.586 2.917 50 0 JFAALO C[NH+]1CCN(C(=O)c2ncoc2-c2ccccc2C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1 ZINC000065080501 569659608 /nfs/dbraw/zinc/65/96/08/569659608.db2.gz DJVRSGCBRWKCAJ-UHFFFAOYSA-N 1 2 477.540 2.831 50 0 JFAALO Cc1ccc(Cl)cc1N1CC[NH+](CCNC(=O)c2nc(Cn3c(=O)oc4ccccc43)no2)CC1 ZINC000065111675 569664613 /nfs/dbraw/zinc/66/46/13/569664613.db2.gz FPWGCZZXENWAAU-UHFFFAOYSA-N 1 2 496.955 2.540 50 0 JFAALO COc1ccc(NC(=O)[C@H](Sc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cn2)C(C)C)cc1 ZINC000034890304 569669274 /nfs/dbraw/zinc/66/92/74/569669274.db2.gz BKGCSAIZNMKYFY-OAQYLSRUSA-N 1 2 478.640 2.782 50 0 JFAALO COc1cc(NC(=O)N2CCN(c3cc(-n4nc(C)cc4C)nc(C)[nH+]3)CC2)cc(OC)c1 ZINC000065365414 569675508 /nfs/dbraw/zinc/67/55/08/569675508.db2.gz UZHGPDFABYXNOO-UHFFFAOYSA-N 1 2 451.531 2.959 50 0 JFAALO CCOc1ccc(-c2cc3c(=O)n(CCC(=O)N4CCN(c5cccc[nH+]5)CC4)ccn3n2)cc1 ZINC000067262520 569683054 /nfs/dbraw/zinc/68/30/54/569683054.db2.gz BNFHDQMPQGVHMZ-UHFFFAOYSA-N 1 2 472.549 2.696 50 0 JFAALO CCOC(=O)C1C(C[N@H+]2CCC[C@H](C(=O)OCC)C2)=NC(=O)N[C@H]1c1cccc(Br)c1 ZINC000067286169 569683764 /nfs/dbraw/zinc/68/37/64/569683764.db2.gz BOBVNJRGZDPLJE-KXBFYZLASA-N 1 2 494.386 2.895 50 0 JFAALO CCOC(=O)C1C(C[N@@H+]2CCC[C@H](C(=O)OCC)C2)=NC(=O)N[C@H]1c1cccc(Br)c1 ZINC000067286169 569683765 /nfs/dbraw/zinc/68/37/65/569683765.db2.gz BOBVNJRGZDPLJE-KXBFYZLASA-N 1 2 494.386 2.895 50 0 JFAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1cccc(Br)c1 ZINC000067286169 569683766 /nfs/dbraw/zinc/68/37/66/569683766.db2.gz BOBVNJRGZDPLJE-KXBFYZLASA-N 1 2 494.386 2.895 50 0 JFAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1cccc(Br)c1 ZINC000067286169 569683767 /nfs/dbraw/zinc/68/37/67/569683767.db2.gz BOBVNJRGZDPLJE-KXBFYZLASA-N 1 2 494.386 2.895 50 0 JFAALO CCOC(=O)C1C(C[N@H+]2CCC[C@H](C(=O)OCC)C2)=NC(=O)N[C@H]1c1ccc(SC)cc1 ZINC000067286918 569684102 /nfs/dbraw/zinc/68/41/02/569684102.db2.gz GDXOKXWETWXHOQ-JXFKEZNVSA-N 1 2 461.584 2.855 50 0 JFAALO CCOC(=O)C1C(C[N@@H+]2CCC[C@H](C(=O)OCC)C2)=NC(=O)N[C@H]1c1ccc(SC)cc1 ZINC000067286918 569684103 /nfs/dbraw/zinc/68/41/03/569684103.db2.gz GDXOKXWETWXHOQ-JXFKEZNVSA-N 1 2 461.584 2.855 50 0 JFAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1ccc(SC)cc1 ZINC000067286918 569684104 /nfs/dbraw/zinc/68/41/04/569684104.db2.gz GDXOKXWETWXHOQ-JXFKEZNVSA-N 1 2 461.584 2.855 50 0 JFAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1ccc(SC)cc1 ZINC000067286918 569684105 /nfs/dbraw/zinc/68/41/05/569684105.db2.gz GDXOKXWETWXHOQ-JXFKEZNVSA-N 1 2 461.584 2.855 50 0 JFAALO NS(=O)(=O)c1ccc(CCNc2c(C(=O)N3CCOCC3)c[nH+]c3ccc(Cl)cc32)cc1 ZINC000067288420 569684916 /nfs/dbraw/zinc/68/49/16/569684916.db2.gz YFOKLSSNCUOZNO-UHFFFAOYSA-N 1 2 474.970 2.663 50 0 JFAALO C[NH+]1CCN(S(=O)(=O)Cc2ccc(C(=O)Nc3ccccc3C(=O)N3CCCCC3)cc2)CC1 ZINC000067601733 569688445 /nfs/dbraw/zinc/68/84/45/569688445.db2.gz OXAQILVSPHZTRL-UHFFFAOYSA-N 1 2 484.622 2.642 50 0 JFAALO COC(=O)C1=C(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)NC(=O)N[C@H]1c1cccc(Cl)c1 ZINC000067689643 569689939 /nfs/dbraw/zinc/68/99/39/569689939.db2.gz SNYHWEAYFZJAQW-QHCPKHFHSA-N 1 2 498.967 2.668 50 0 JFAALO COC(=O)C1C(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)=NC(=O)N[C@H]1c1cccc(Cl)c1 ZINC000067689643 569689940 /nfs/dbraw/zinc/68/99/40/569689940.db2.gz SNYHWEAYFZJAQW-QHCPKHFHSA-N 1 2 498.967 2.668 50 0 JFAALO Cc1oc(C(=O)N2CCCN(c3[nH]c4ccccc4[nH+]3)CC2)cc1S(=O)(=O)N1CCCC1 ZINC000070022061 569694880 /nfs/dbraw/zinc/69/48/80/569694880.db2.gz BLYSHVRSYNNBKC-UHFFFAOYSA-N 1 2 457.556 2.601 50 0 JFAALO CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCC[C@H](C(=O)N3CCN(c4cccc[nH+]4)CC3)C2)c1C ZINC000035447511 569696156 /nfs/dbraw/zinc/69/61/56/569696156.db2.gz GXQFQEUNNVHXJF-NRFANRHFSA-N 1 2 495.624 2.723 50 0 JFAALO O=C(CCS(=O)(=O)c1ccc2c(c1)CCC2)N1CCC[C@@H](C[NH+]2CCN(c3ccccn3)CC2)C1 ZINC000071847901 569698929 /nfs/dbraw/zinc/69/89/29/569698929.db2.gz UPRUYRALTJUOLC-QFIPXVFZSA-N 1 2 496.677 2.795 50 0 JFAALO CCc1ccc(N2C[C@H](C(=O)NCc3ccccc3OCC[NH+]3CCOCC3)CC2=O)cc1 ZINC000078714254 569706424 /nfs/dbraw/zinc/70/64/24/569706424.db2.gz HAELXGOKJZLUJR-JOCHJYFZSA-N 1 2 451.567 2.629 50 0 JFAALO Cc1cc(-n2c(C)cc(C(=O)CN(C)CC(=O)N3CC[NH+](Cc4ccccc4)CC3)c2C)no1 ZINC000084080271 569708892 /nfs/dbraw/zinc/70/88/92/569708892.db2.gz CEYLODQUXWGTKT-UHFFFAOYSA-N 1 2 463.582 2.849 50 0 JFAALO O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)N1CC[NH+](CCOc2ccccc2Cl)CC1 ZINC000084507185 569709223 /nfs/dbraw/zinc/70/92/23/569709223.db2.gz CHAJNFBEWSWLHL-CUWPLCDZSA-N 1 2 467.035 2.589 50 0 JFAALO O=C(CN1CC[NH+]([C@H](C(=O)N2CCOCC2)c2ccccc2)CC1)Nc1ccccc1C(F)(F)F ZINC000084519422 569709280 /nfs/dbraw/zinc/70/92/80/569709280.db2.gz XJNIFGJDYSWINP-QHCPKHFHSA-N 1 2 490.526 2.862 50 0 JFAALO C[C@H]1CN(c2ccc(CNC(=O)C3=NN(c4ccccc4)[C@H](C(=O)OC(C)(C)C)C3)c[nH+]2)CCO1 ZINC000095349765 569722378 /nfs/dbraw/zinc/72/23/78/569722378.db2.gz NQIZBUIHGQIORN-AVRDEDQJSA-N 1 2 479.581 2.900 50 0 JFAALO COC(=O)c1ccc(N2C(=O)C[C@@H]([NH+]3CCC(O)(c4ccc(Br)cc4)CC3)C2=O)cc1 ZINC000095482825 569724974 /nfs/dbraw/zinc/72/49/74/569724974.db2.gz LBWCXFNXCAXJQV-LJQANCHMSA-N 1 2 487.350 2.851 50 0 JFAALO COc1ccc(-c2nc(NCC[NH+]3CCOCC3)nc3nn(-c4cccc(F)c4)c(N)c32)cc1OC ZINC000095545838 569727053 /nfs/dbraw/zinc/72/70/53/569727053.db2.gz MHEKKTNZDRUOQO-UHFFFAOYSA-N 1 2 493.543 2.965 50 0 JFAALO O=C(C1CCCCC1)N1CCN(c2nc(C[NH+]3CCN(c4ccccc4Cl)CC3)cc(=O)[nH]2)CC1 ZINC000035926390 569729580 /nfs/dbraw/zinc/72/95/80/569729580.db2.gz XLAJVMTXNPGYQV-UHFFFAOYSA-N 1 2 499.059 2.974 50 0 JFAALO CCCCC(=O)N1CCCN(c2nc(C[NH+]3CCN(c4ccccc4Cl)CC3)cc(=O)[nH]2)CC1 ZINC000035926409 569729591 /nfs/dbraw/zinc/72/95/91/569729591.db2.gz ZHBXIDKEMRJYLO-UHFFFAOYSA-N 1 2 487.048 2.974 50 0 JFAALO CCCCCCC(=O)N1CCN(c2nc(C[NH+]3CCN(c4ccccc4F)CC3)cc(=O)[nH]2)CC1 ZINC000035926292 569729683 /nfs/dbraw/zinc/72/96/83/569729683.db2.gz UVPUDQPKCLLUBY-UHFFFAOYSA-N 1 2 484.620 2.850 50 0 JFAALO COc1ccccc1[C@@H]1CC(c2ccccc2F)=NN1C(=O)CN(CC[NH+]1CCOCC1)C(C)=O ZINC000035961148 569736898 /nfs/dbraw/zinc/73/68/98/569736898.db2.gz LCANMQGKEXWSFU-DEOSSOPVSA-N 1 2 482.556 2.693 50 0 JFAALO O=C(NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccc(F)cc2)CC1)C(=O)Nc1ccc(F)cc1 ZINC000096596345 569742399 /nfs/dbraw/zinc/74/23/99/569742399.db2.gz QWCUMVLDXKFRHG-QHCPKHFHSA-N 1 2 465.504 2.978 50 0 JFAALO COc1ccc(OC)c([C@@H]2CCCN2C(=O)C[NH+]2CCN(CC(=O)Nc3ccc(F)cc3)CC2)c1 ZINC000096908323 569743632 /nfs/dbraw/zinc/74/36/32/569743632.db2.gz MOODGISWMVQHGM-QHCPKHFHSA-N 1 2 484.572 2.763 50 0 JFAALO Cc1ccc(-c2noc(CN3CC[NH+]([C@@H](C(=O)N4CCOCC4)c4ccccc4)CC3)n2)cc1 ZINC000096941298 569743890 /nfs/dbraw/zinc/74/38/90/569743890.db2.gz VEFYLJGSPGPPFM-XMMPIXPASA-N 1 2 461.566 2.763 50 0 JFAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)c3ccco3)CC2)N(C)C(=O)N[C@@H]1c1ccccc1 ZINC000035992852 569745140 /nfs/dbraw/zinc/74/51/40/569745140.db2.gz HPGNSMHIYFYDFS-JOCHJYFZSA-N 1 2 466.538 2.641 50 0 JFAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)c3ccco3)CC2)N(C)C(=O)N[C@@H]1c1ccccc1 ZINC000035992852 569745141 /nfs/dbraw/zinc/74/51/41/569745141.db2.gz HPGNSMHIYFYDFS-JOCHJYFZSA-N 1 2 466.538 2.641 50 0 JFAALO CC[C@@H](C)[C@@H]1[NH2+]C2(CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)N(CCOC)C1=O ZINC000036029082 569751087 /nfs/dbraw/zinc/75/10/87/569751087.db2.gz NVSZOFBZWDCWKW-KDOFPFPSSA-N 1 2 478.442 2.967 50 0 JFAALO CCCCOC(=O)c1ccc(N2C(=O)C[C@H](N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1 ZINC000100800723 569770508 /nfs/dbraw/zinc/77/05/08/569770508.db2.gz YZWQPKKPACWAMW-QFIPXVFZSA-N 1 2 493.560 2.822 50 0 biogenic JFAALO O=S(=O)(c1ccccc1C(F)(F)F)N1CCN(c2cc(N3CCCCC3)[nH+]cn2)CC1 ZINC000038530942 569802405 /nfs/dbraw/zinc/80/24/05/569802405.db2.gz GHFXGSNQFKBKQG-UHFFFAOYSA-N 1 2 455.506 2.997 50 0 JFAALO O=S(=O)(c1ccccc1C(F)(F)F)N1CCN(c2cc(N3CCCCC3)nc[nH+]2)CC1 ZINC000038530942 569802406 /nfs/dbraw/zinc/80/24/06/569802406.db2.gz GHFXGSNQFKBKQG-UHFFFAOYSA-N 1 2 455.506 2.997 50 0 JFAALO O=C1C[C@H]([NH+]2CCC3(CC2)C(=O)NCN3c2ccccc2)C(=O)N1c1ccc(F)c(Cl)c1 ZINC000101686660 569802939 /nfs/dbraw/zinc/80/29/39/569802939.db2.gz KCAUQAGHCLLZDG-IBGZPJMESA-N 1 2 456.905 2.540 50 0 JFAALO COc1ccc(S(=O)(=O)N2CC[NH+](CCOc3cccc(Br)c3)CC2)cc1OC ZINC000039972242 569812612 /nfs/dbraw/zinc/81/26/12/569812612.db2.gz VLOYKIPNFHPDHH-UHFFFAOYSA-N 1 2 485.400 2.852 50 0 JFAALO O=C(NCCCCn1cc[nH+]c1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 ZINC000040157613 569821644 /nfs/dbraw/zinc/82/16/44/569821644.db2.gz XTFOWSFPEIJHFR-UHFFFAOYSA-N 1 2 458.506 2.899 50 0 JFAALO COc1ccc(C(=O)Nc2nc3c(s2)C[N@H+](C)CC3)cc1S(=O)(=O)N1CCCC[C@H]1C ZINC000040457634 569829558 /nfs/dbraw/zinc/82/95/58/569829558.db2.gz GUAKRINARZEHMX-CQSZACIVSA-N 1 2 464.613 2.955 50 0 JFAALO COc1ccc(C(=O)Nc2nc3c(s2)C[N@@H+](C)CC3)cc1S(=O)(=O)N1CCCC[C@H]1C ZINC000040457634 569829559 /nfs/dbraw/zinc/82/95/59/569829559.db2.gz GUAKRINARZEHMX-CQSZACIVSA-N 1 2 464.613 2.955 50 0 JFAALO COc1cc2c(cc1OC)C[N@H+](Cc1cc(=O)c(OCC(=O)NCCc3ccccc3)co1)CC2 ZINC000049543496 569848409 /nfs/dbraw/zinc/84/84/09/569848409.db2.gz WANOHEHCHYXAKT-UHFFFAOYSA-N 1 2 478.545 2.953 50 0 biogenic JFAALO COc1cc2c(cc1OC)C[N@@H+](Cc1cc(=O)c(OCC(=O)NCCc3ccccc3)co1)CC2 ZINC000049543496 569848411 /nfs/dbraw/zinc/84/84/11/569848411.db2.gz WANOHEHCHYXAKT-UHFFFAOYSA-N 1 2 478.545 2.953 50 0 biogenic JFAALO COc1cc2c(cc1OC)C[N@H+](Cc1cc(=O)c(OCC(=O)Nc3ccc4c(c3)OCO4)co1)CC2 ZINC000049543656 569848609 /nfs/dbraw/zinc/84/86/09/569848609.db2.gz GCDPWHSFXWWUCL-UHFFFAOYSA-N 1 2 494.500 2.962 50 0 biogenic JFAALO COc1cc2c(cc1OC)C[N@@H+](Cc1cc(=O)c(OCC(=O)Nc3ccc4c(c3)OCO4)co1)CC2 ZINC000049543656 569848610 /nfs/dbraw/zinc/84/86/10/569848610.db2.gz GCDPWHSFXWWUCL-UHFFFAOYSA-N 1 2 494.500 2.962 50 0 biogenic JFAALO CCOc1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2c(C)noc2/C=C/[NH+](C)C)C1 ZINC000049694036 569849900 /nfs/dbraw/zinc/84/99/00/569849900.db2.gz ONOZKNRJTPEOAR-ABDJAZHISA-N 1 2 462.572 2.953 50 0 JFAALO COC(=O)C1C(C[NH+]2CCC(NC(=O)OC(C)(C)C)CC2)=NC(=O)N[C@@H]1c1ccc(C)cc1 ZINC000051318329 569851549 /nfs/dbraw/zinc/85/15/49/569851549.db2.gz HMEZMQCHEOIRSP-HXUWFJFHSA-N 1 2 458.559 2.765 50 0 JFAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2ccccc2C(N)=O)cn3C2CC2)CC1 ZINC000051364328 569852203 /nfs/dbraw/zinc/85/22/03/569852203.db2.gz MFOIESBEVWFVOI-UHFFFAOYSA-N 1 2 477.540 2.969 50 0 JFAALO CCOC(=O)C[C@]12C(=O)NCC[N@H+]1[C@H](c1ccc(Cl)cc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12 ZINC000107913820 569857889 /nfs/dbraw/zinc/85/78/89/569857889.db2.gz WVCLOWQJSRKPPN-BOCITWAFSA-N 1 2 495.963 2.633 50 0 JFAALO CCOC(=O)C[C@]12C(=O)NCC[N@@H+]1[C@H](c1ccc(Cl)cc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12 ZINC000107913820 569857890 /nfs/dbraw/zinc/85/78/90/569857890.db2.gz WVCLOWQJSRKPPN-BOCITWAFSA-N 1 2 495.963 2.633 50 0 JFAALO COc1cc(C(=O)N(CC(C)C)C[C@@H]2C[N@H+](C[C@@H](O)COCC(C)C)CCO2)cc(OC)c1OC ZINC000169680452 569870458 /nfs/dbraw/zinc/87/04/58/569870458.db2.gz AVDCDJMIRBMOMZ-YADHBBJMSA-N 1 2 496.645 2.545 50 0 JFAALO COc1cc(C(=O)N(CC(C)C)C[C@@H]2C[N@@H+](C[C@@H](O)COCC(C)C)CCO2)cc(OC)c1OC ZINC000169680452 569870459 /nfs/dbraw/zinc/87/04/59/569870459.db2.gz AVDCDJMIRBMOMZ-YADHBBJMSA-N 1 2 496.645 2.545 50 0 JFAALO COc1ccccc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(C(=O)Nc4ccc(Br)cc43)[C@H]2C1=O ZINC000245309422 570063008 /nfs/dbraw/zinc/06/30/08/570063008.db2.gz CRYMVZOZQSFNLZ-YIKPNSEUSA-N 1 2 482.334 2.889 50 0 JFAALO COc1ccccc1N1C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@]3(C(=O)Nc4ccc(Br)cc43)[C@H]2C1=O ZINC000245309422 570063010 /nfs/dbraw/zinc/06/30/10/570063010.db2.gz CRYMVZOZQSFNLZ-YIKPNSEUSA-N 1 2 482.334 2.889 50 0 JFAALO COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C1=O ZINC000247859778 570070198 /nfs/dbraw/zinc/07/01/98/570070198.db2.gz VWQFHLSYXDDIMQ-IPRDPGLQSA-N 1 2 465.893 2.558 50 0 JFAALO COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C1=O ZINC000247859778 570070199 /nfs/dbraw/zinc/07/01/99/570070199.db2.gz VWQFHLSYXDDIMQ-IPRDPGLQSA-N 1 2 465.893 2.558 50 0 JFAALO C[N@H+](CC(=O)N(CCC(N)=O)Cc1ccccc1)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O ZINC000247919301 570071148 /nfs/dbraw/zinc/07/11/48/570071148.db2.gz BWNBJACJEBNPBA-DENIHFKCSA-N 1 2 450.366 2.788 50 0 JFAALO C[N@@H+](CC(=O)N(CCC(N)=O)Cc1ccccc1)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O ZINC000247919301 570071149 /nfs/dbraw/zinc/07/11/49/570071149.db2.gz BWNBJACJEBNPBA-DENIHFKCSA-N 1 2 450.366 2.788 50 0 JFAALO CC(C)C[C@H](C(=O)NC1CC[NH+](CC(=O)Nc2ccccc2)CC1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O ZINC000248254651 570076871 /nfs/dbraw/zinc/07/68/71/570076871.db2.gz KHNHXNGGDRDKNR-DNVJHFABSA-N 1 2 480.609 2.572 50 0 JFAALO CC[C@H](C(=O)Nc1cc(C)on1)[NH+]([C@H](CC)C(=O)Nc1cc(C)on1)[C@H]1CCc2nnc(C)n2C1 ZINC000252458362 570081054 /nfs/dbraw/zinc/08/10/54/570081054.db2.gz CFZHJZFTJOQTIU-RCCFBDPRSA-N 1 2 484.561 2.631 50 0 JFAALO COc1ccc([C@H]2Cn3nnc(C[NH+]4CCC(NC(=O)COc5ccccc5)CC4)c3CO2)cc1 ZINC000263615467 570172759 /nfs/dbraw/zinc/17/27/59/570172759.db2.gz COBAQYZUSJWYQJ-RUZDIDTESA-N 1 2 477.565 2.718 50 0 JFAALO Cc1noc(C)c1CC(=O)NC1CC[NH+](Cc2nnn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1 ZINC000263617691 570173287 /nfs/dbraw/zinc/17/32/87/570173287.db2.gz PCJFZRWAWBBFSE-HSZRJFAPSA-N 1 2 468.533 2.617 50 0 JFAALO COCc1c(C(=O)NCC(C)(C)[NH+]2CCOCC2)cnn1-c1nccc(-c2cc(C)sc2C)n1 ZINC000299788573 570176832 /nfs/dbraw/zinc/17/68/32/570176832.db2.gz UMRAGMBHKWZQLU-UHFFFAOYSA-N 1 2 484.626 2.995 50 0 JFAALO COc1c2c(cc3c1[C@H](c1c(=O)[nH]c(=O)n(-c4ccc(C)c(C)c4)c1O)[N@H+](C)CC3)OCO2 ZINC000001318109 194083725 /nfs/dbraw/zinc/08/37/25/194083725.db2.gz QRLXTXLTQAOOBH-LJQANCHMSA-N 1 2 451.479 2.575 50 0 biogenic JFAALO COc1c2c(cc3c1[C@H](c1c(=O)[nH]c(=O)n(-c4ccc(C)c(C)c4)c1O)[N@@H+](C)CC3)OCO2 ZINC000001318109 194083729 /nfs/dbraw/zinc/08/37/29/194083729.db2.gz QRLXTXLTQAOOBH-LJQANCHMSA-N 1 2 451.479 2.575 50 0 biogenic JFAALO COc1ccccc1-n1c(O)c([C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)c(=O)[nH]c1=S ZINC000001321282 194084777 /nfs/dbraw/zinc/08/47/77/194084777.db2.gz KFDFMAXGZNHCSU-SFHVURJKSA-N 1 2 469.519 2.550 50 0 biogenic JFAALO COc1ccccc1-n1c(O)c([C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)c(=O)[nH]c1=S ZINC000001321282 194084779 /nfs/dbraw/zinc/08/47/79/194084779.db2.gz KFDFMAXGZNHCSU-SFHVURJKSA-N 1 2 469.519 2.550 50 0 biogenic JFAALO COc1ccc(-n2c(O)c([C@@H]3c4c(cc5c(c4OC)OCO5)CC[N@H+]3C)c(=O)[nH]c2=S)cc1 ZINC000001321730 194084801 /nfs/dbraw/zinc/08/48/01/194084801.db2.gz VHZVFZCKGQOXPM-SFHVURJKSA-N 1 2 469.519 2.550 50 0 biogenic JFAALO COc1ccc(-n2c(O)c([C@@H]3c4c(cc5c(c4OC)OCO5)CC[N@@H+]3C)c(=O)[nH]c2=S)cc1 ZINC000001321730 194084802 /nfs/dbraw/zinc/08/48/02/194084802.db2.gz VHZVFZCKGQOXPM-SFHVURJKSA-N 1 2 469.519 2.550 50 0 biogenic JFAALO COc1c2c(cc3c1[C@H](c1c(=O)[nH]c(=S)n(-c4cccc(C)c4)c1O)[N@H+](C)CC3)OCO2 ZINC000001322953 194085083 /nfs/dbraw/zinc/08/50/83/194085083.db2.gz UCYDJWXCZOUPEJ-GOSISDBHSA-N 1 2 453.520 2.850 50 0 biogenic JFAALO COc1c2c(cc3c1[C@H](c1c(=O)[nH]c(=S)n(-c4cccc(C)c4)c1O)[N@@H+](C)CC3)OCO2 ZINC000001322953 194085086 /nfs/dbraw/zinc/08/50/86/194085086.db2.gz UCYDJWXCZOUPEJ-GOSISDBHSA-N 1 2 453.520 2.850 50 0 biogenic JFAALO COC(=O)C1=C(N)Oc2cc(C)n(CCCn3cc[nH+]c3)c(=O)c2[C@H]1c1cccc(Cl)c1 ZINC000002201163 194158140 /nfs/dbraw/zinc/15/81/40/194158140.db2.gz HQLAVBIUTFGPCZ-GOSISDBHSA-N 1 2 454.914 2.965 50 0 JFAALO COC(=O)C1=C(N)Oc2cc(C)n(CCCn3cc[nH+]c3)c(=O)c2[C@@H]1c1cccc(Cl)c1 ZINC000002201166 194158147 /nfs/dbraw/zinc/15/81/47/194158147.db2.gz HQLAVBIUTFGPCZ-SFHVURJKSA-N 1 2 454.914 2.965 50 0 JFAALO COc1cc2nc(SCC(N)=O)n3nc(CCn4c(C)[nH+]c5ccccc54)nc3c2cc1OC ZINC000004019787 194370497 /nfs/dbraw/zinc/37/04/97/194370497.db2.gz KTAIGLOOZXDZAA-UHFFFAOYSA-N 1 2 477.550 2.773 50 0 JFAALO CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2[nH+]cnc3c2cnn3-c2ccccc2)C1=O ZINC000009691254 194894883 /nfs/dbraw/zinc/89/48/83/194894883.db2.gz NNTZRONVFGVTDO-DEOSSOPVSA-N 1 2 487.545 2.796 50 0 JFAALO Cn1cc[nH+]c1[C@@H](NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1ccccc1F ZINC000012604199 195048974 /nfs/dbraw/zinc/04/89/74/195048974.db2.gz MJBLOGQEQUVULU-QRQCRPRQSA-N 1 2 450.470 2.589 50 0 JFAALO C[C@@H](Sc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1)C(=O)Nc1ccc(Br)cc1 ZINC000012632805 195064928 /nfs/dbraw/zinc/06/49/28/195064928.db2.gz VYQAJRZXSCHSJA-CQSZACIVSA-N 1 2 499.456 2.900 50 0 JFAALO COc1ccc(-n2c(C)nnc2SCC(=O)NCc2ccccc2C[NH+]2CCOCC2)cc1 ZINC000012635304 195066901 /nfs/dbraw/zinc/06/69/01/195066901.db2.gz FKEYBZCALRITLS-UHFFFAOYSA-N 1 2 467.595 2.825 50 0 JFAALO CCOc1ccc(S(=O)(=O)N2CCN(c3[nH+]cnc4c3cnn4-c3ccccc3)CC2)cc1 ZINC000012776290 195121143 /nfs/dbraw/zinc/12/11/43/195121143.db2.gz PKFWFTCOXNKGRV-UHFFFAOYSA-N 1 2 464.551 2.725 50 0 JFAALO CC(C)[C@@H](NC(=O)c1c(F)cccc1F)C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000012782903 195125553 /nfs/dbraw/zinc/12/55/53/195125553.db2.gz MURNFLGZADCRRW-JOCHJYFZSA-N 1 2 459.493 2.792 50 0 JFAALO O=C(CSc1ncnc2c1cnn2-c1ccccc1)NC[C@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000012786017 195128034 /nfs/dbraw/zinc/12/80/34/195128034.db2.gz ANHGBPFMYPBEHU-NRFANRHFSA-N 1 2 474.590 2.925 50 0 JFAALO O=C(CSc1ncnc2c1cnn2-c1ccccc1)NC[C@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000012786017 195128037 /nfs/dbraw/zinc/12/80/37/195128037.db2.gz ANHGBPFMYPBEHU-NRFANRHFSA-N 1 2 474.590 2.925 50 0 JFAALO O=C(COC(=O)c1cccnc1SCC(F)(F)F)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000012853678 195155970 /nfs/dbraw/zinc/15/59/70/195155970.db2.gz JEHWIFVQEJJOEP-UHFFFAOYSA-N 1 2 497.495 2.966 50 0 JFAALO COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@H]3c1c(=O)[nH]c(=O)n(-c2cc(Cl)ccc2C)c1O ZINC000020611031 195184585 /nfs/dbraw/zinc/18/45/85/195184585.db2.gz ITOLWRUKGSLPKJ-FQEVSTJZSA-N 1 2 452.898 2.918 50 0 biogenic JFAALO C[C@H]1C[C@H](C)CN(C(=O)CNC(=S)N(CCC[NH+]2CCOCC2)Cc2cccs2)C1 ZINC000020678975 195203501 /nfs/dbraw/zinc/20/35/01/195203501.db2.gz CARCYTBVHKEELQ-OALUTQOASA-N 1 2 452.690 2.651 50 0 JFAALO O=C(CCNC(=O)N1CCc2c3ccccc3[nH]c2C1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020760463 195217443 /nfs/dbraw/zinc/21/74/43/195217443.db2.gz CHETZIOVIQDXIR-UHFFFAOYSA-N 1 2 489.576 2.699 50 0 biogenic JFAALO Cc1[nH+]c[nH]c1CNc1cc(C(=O)N2CCc3ccccc3C2)cc(S(=O)(=O)N(C)C)c1 ZINC000020862552 195233902 /nfs/dbraw/zinc/23/39/02/195233902.db2.gz PGRKTSWRPOLXJU-UHFFFAOYSA-N 1 2 453.568 2.779 50 0 JFAALO O=C(CCC(=O)N1C[C@H]2CCCN2c2ccccc21)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020987850 195261152 /nfs/dbraw/zinc/26/11/52/195261152.db2.gz XTIDFTFGQULOBZ-OAQYLSRUSA-N 1 2 476.577 2.855 50 0 JFAALO CC(=O)N1CC[NH+](Cc2ccc3c(c2)CN(C(=O)Cc2c(F)ccc(F)c2F)CCO3)CC1 ZINC000020999163 195265356 /nfs/dbraw/zinc/26/53/56/195265356.db2.gz NJFNHGKIKDHLSD-UHFFFAOYSA-N 1 2 461.484 2.732 50 0 JFAALO CCn1c2c(nc(CCC(=O)N3CCN(c4cccc[nH+]4)CC3)c1=O)c(C)nn2-c1ccccc1 ZINC000021040710 195271021 /nfs/dbraw/zinc/27/10/21/195271021.db2.gz FMOBZVQZRMEZND-UHFFFAOYSA-N 1 2 471.565 2.587 50 0 JFAALO Cc1c(Cl)cccc1NC(=O)CSc1nc(=O)n(CC[NH+]2CCOCC2)c2c1CCC2 ZINC000021264382 195292346 /nfs/dbraw/zinc/29/23/46/195292346.db2.gz BKFMBRRZQGWVIF-UHFFFAOYSA-N 1 2 463.003 2.757 50 0 JFAALO COC(=O)C1C(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)=NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000057478314 195343530 /nfs/dbraw/zinc/34/35/30/195343530.db2.gz AGOGWCVFWZNCBM-JOCHJYFZSA-N 1 2 470.957 2.952 50 0 JFAALO CC(=O)Nc1ccc2c(C[N@@H+](C)CC(=O)N3c4ccccc4NC(=O)C[C@H]3C)cc(=O)oc2c1 ZINC000057878626 195360627 /nfs/dbraw/zinc/36/06/27/195360627.db2.gz YROWDSDDZLYLFS-OAHLLOKOSA-N 1 2 462.506 2.947 50 0 JFAALO CC(=O)Nc1ccc2c(C[N@H+](C)CC(=O)N3c4ccccc4NC(=O)C[C@H]3C)cc(=O)oc2c1 ZINC000057878626 195360629 /nfs/dbraw/zinc/36/06/29/195360629.db2.gz YROWDSDDZLYLFS-OAHLLOKOSA-N 1 2 462.506 2.947 50 0 JFAALO COc1ccccc1NC(=O)C(=O)NC[C@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000058136321 195365673 /nfs/dbraw/zinc/36/56/73/195365673.db2.gz SEYSOFKDOFMZME-HSZRJFAPSA-N 1 2 459.550 2.708 50 0 JFAALO O=C(NC[C@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1)C(=O)Nc1ccc(F)cc1F ZINC000058136205 195365796 /nfs/dbraw/zinc/36/57/96/195365796.db2.gz CPDIEZVXUNWUHQ-HSZRJFAPSA-N 1 2 465.504 2.978 50 0 JFAALO O=C1C[C@H]([NH+]2CCN(c3ccc(F)cc3)CC2)C(=O)N1c1ccc(I)cc1 ZINC000096300829 130053888 /nfs/dbraw/zinc/05/38/88/130053888.db2.gz QOAZIGSWVVDBGA-SFHVURJKSA-N 1 2 479.293 2.884 50 0 JFAALO CC(=O)c1ccc(N2C(=O)C[C@H]([NH+]3CCC(n4nnc(-c5cccs5)n4)CC3)C2=O)cc1 ZINC000025174494 518342514 /nfs/dbraw/zinc/34/25/14/518342514.db2.gz YTSLGDBURCYQMZ-SFHVURJKSA-N 1 2 450.524 2.573 50 0 JFAALO CCOc1cc2[nH]c(=S)n(Cc3ccc(C(=O)N4CC[NH+](C)CC4)cc3)c(=O)c2cc1OCC ZINC000036186930 520802966 /nfs/dbraw/zinc/80/29/66/520802966.db2.gz VYKWJOKNHQZTBV-UHFFFAOYSA-N 1 2 482.606 2.919 50 0 JFAALO CCOC(=O)c1sc2nc(C[N@H+](CCCOC)C[C@@H](O)COc3ccccc3)[nH]c(=O)c2c1C ZINC000036207253 521618451 /nfs/dbraw/zinc/61/84/51/521618451.db2.gz IPSMEYAKSDZOLV-QGZVFWFLSA-N 1 2 489.594 2.748 50 0 JFAALO CCOC(=O)c1sc2nc(C[N@@H+](CCCOC)C[C@@H](O)COc3ccccc3)[nH]c(=O)c2c1C ZINC000036207253 521618456 /nfs/dbraw/zinc/61/84/56/521618456.db2.gz IPSMEYAKSDZOLV-QGZVFWFLSA-N 1 2 489.594 2.748 50 0 JFAALO CCc1ccccc1NC(=O)CN1CC[NH+](CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)CC1 ZINC000022789027 521870422 /nfs/dbraw/zinc/87/04/22/521870422.db2.gz KEQMQFSPAZSLST-DEOSSOPVSA-N 1 2 492.620 2.940 50 0 JFAALO CC[C@H](C)[C@@H]1[NH2+]C2(CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)N(CCCOC)C1=O ZINC000036028165 521893448 /nfs/dbraw/zinc/89/34/48/521893448.db2.gz JKNGSECSRMVHOO-LPHOPBHVSA-N 1 2 458.024 2.704 50 0 JFAALO COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCCc3ccccc3)[N@H+](C/C=C/c3ccccc3OC)C2)nn1 ZINC000012332316 522327296 /nfs/dbraw/zinc/32/72/96/522327296.db2.gz RJEASPZARYFXKL-QODKWIASSA-N 1 2 489.576 2.761 50 0 JFAALO COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCCc3ccccc3)[N@@H+](C/C=C/c3ccccc3OC)C2)nn1 ZINC000012332316 522327306 /nfs/dbraw/zinc/32/73/06/522327306.db2.gz RJEASPZARYFXKL-QODKWIASSA-N 1 2 489.576 2.761 50 0 JFAALO COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3cccc(Cl)c3)[N@H+](Cc3ccsc3)C2)nn1 ZINC000014993295 522329430 /nfs/dbraw/zinc/32/94/30/522329430.db2.gz KMFBYVFEIQNBJR-ICSRJNTNSA-N 1 2 473.986 2.954 50 0 JFAALO COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3cccc(Cl)c3)[N@@H+](Cc3ccsc3)C2)nn1 ZINC000014993295 522329444 /nfs/dbraw/zinc/32/94/44/522329444.db2.gz KMFBYVFEIQNBJR-ICSRJNTNSA-N 1 2 473.986 2.954 50 0 JFAALO COC[C@@H](O)C[N@@H+](Cc1ccccc1)Cc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[nH]1 ZINC000036207402 522399124 /nfs/dbraw/zinc/39/91/24/522399124.db2.gz ZANYYVNDJIRSIW-KRWDZBQOSA-N 1 2 459.568 2.868 50 0 JFAALO COC[C@@H](O)C[N@H+](Cc1ccccc1)Cc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[nH]1 ZINC000036207402 522399139 /nfs/dbraw/zinc/39/91/39/522399139.db2.gz ZANYYVNDJIRSIW-KRWDZBQOSA-N 1 2 459.568 2.868 50 0 JFAALO COC[C@H](O)C[N@@H+](Cc1ccccc1)Cc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[nH]1 ZINC000036207403 522787059 /nfs/dbraw/zinc/78/70/59/522787059.db2.gz ZANYYVNDJIRSIW-QGZVFWFLSA-N 1 2 459.568 2.868 50 0 JFAALO COC[C@H](O)C[N@H+](Cc1ccccc1)Cc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[nH]1 ZINC000036207403 522787067 /nfs/dbraw/zinc/78/70/67/522787067.db2.gz ZANYYVNDJIRSIW-QGZVFWFLSA-N 1 2 459.568 2.868 50 0 JFAALO COCc1c(C(=O)NCCC[NH+]2CCOCC2)c(=O)cc(C)n1CCc1cccc(Cl)c1 ZINC000014971785 522898444 /nfs/dbraw/zinc/89/84/44/522898444.db2.gz LXSWGAPCOKNZPF-UHFFFAOYSA-N 1 2 461.990 2.651 50 0 JFAALO CCn1c2ccccc2nc(SCC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1=O ZINC000033259790 523284997 /nfs/dbraw/zinc/28/49/97/523284997.db2.gz RREDLSJXWSAVAN-UHFFFAOYSA-N 1 2 466.563 2.582 50 0 JFAALO COc1ccc(-c2noc(CCc3nnc4ccc(N5CCN(c6cccc[nH+]6)CC5)nn43)n2)cc1 ZINC000033279896 523285298 /nfs/dbraw/zinc/28/52/98/523285298.db2.gz WMXYDVQHMRETKL-UHFFFAOYSA-N 1 2 483.536 2.690 50 0 JFAALO COCCCN1C(=O)C[C@@](CC(=O)N(C)Cc2c(C)[nH+]c3ccccn32)(c2ccccc2OC)C1=O ZINC000012246421 523285829 /nfs/dbraw/zinc/28/58/29/523285829.db2.gz AOAMYJKZNIAMLS-MHZLTWQESA-N 1 2 492.576 2.733 50 0 JFAALO COC(=O)[C@@H]1CCCC[N@@H+]1Cc1ccc2c(c1)CN(C(=O)CSc1nnc(C)s1)CCO2 ZINC000014884881 523678535 /nfs/dbraw/zinc/67/85/35/523678535.db2.gz FUKUZCBFXGRDBF-SFHVURJKSA-N 1 2 476.624 2.887 50 0 JFAALO COC(=O)[C@@H]1CCCC[N@H+]1Cc1ccc2c(c1)CN(C(=O)CSc1nnc(C)s1)CCO2 ZINC000014884881 523678545 /nfs/dbraw/zinc/67/85/45/523678545.db2.gz FUKUZCBFXGRDBF-SFHVURJKSA-N 1 2 476.624 2.887 50 0 JFAALO COc1ccc(C(=O)NCCc2nnc3n2CC[N@@H+](Cc2cc4c(cc2Cl)OCO4)CC3)cc1 ZINC000012278786 523704592 /nfs/dbraw/zinc/70/45/92/523704592.db2.gz DGRDNCQOKXHYID-UHFFFAOYSA-N 1 2 483.956 2.700 50 0 JFAALO COc1ccc(C(=O)NCCc2nnc3n2CC[N@H+](Cc2cc4c(cc2Cl)OCO4)CC3)cc1 ZINC000012278786 523704600 /nfs/dbraw/zinc/70/46/00/523704600.db2.gz DGRDNCQOKXHYID-UHFFFAOYSA-N 1 2 483.956 2.700 50 0 JFAALO COCC[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C[C@H](O)COCc1ccccc1 ZINC000036156562 523776487 /nfs/dbraw/zinc/77/64/87/523776487.db2.gz JXKDIYXOJREDBC-SFHVURJKSA-N 1 2 457.596 2.890 50 0 JFAALO COCC[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C[C@H](O)COCc1ccccc1 ZINC000036156562 523776494 /nfs/dbraw/zinc/77/64/94/523776494.db2.gz JXKDIYXOJREDBC-SFHVURJKSA-N 1 2 457.596 2.890 50 0 JFAALO COc1ccc(NC(=O)CN2CC[NH+](Cc3cc(=O)oc4cc(C)ccc34)CC2)cc1OC ZINC000020407837 524496218 /nfs/dbraw/zinc/49/62/18/524496218.db2.gz KGHCPAKLMMUFLS-UHFFFAOYSA-N 1 2 451.523 2.875 50 0 JFAALO C[C@H]1C[C@H](C)CN(C(=O)C[NH+]2CCN(CC(=O)Nc3ccccc3C(=O)Nc3ccccc3)CC2)C1 ZINC000022788433 524878537 /nfs/dbraw/zinc/87/85/37/524878537.db2.gz RYLYWFNODCGPJP-VXKWHMMOSA-N 1 2 491.636 3.000 50 0 JFAALO C[C@]1(C(=O)NC2CCCC2)Cn2c(-c3ccco3)ccc2C(=O)N1CCC[NH+]1CCOCC1 ZINC000021864099 525196911 /nfs/dbraw/zinc/19/69/11/525196911.db2.gz MEKRRWVFSAOTMX-RUZDIDTESA-N 1 2 454.571 2.744 50 0 JFAALO COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N[C@@H](c3[nH+]ccn3C)c3ccc(Cl)cc3)C2=O)cc1 ZINC000021601000 525283711 /nfs/dbraw/zinc/28/37/11/525283711.db2.gz NISVZLFPEQUSLE-HYBUGGRVSA-N 1 2 481.940 2.755 50 0 JFAALO C[C@H](Sc1nc2ccccc2c(=O)n1CCC[NH+]1CCOCC1)C(=O)Nc1ccc2c(c1)OCO2 ZINC000021751433 526002422 /nfs/dbraw/zinc/00/24/22/526002422.db2.gz GBSATXBVRMUWRQ-KRWDZBQOSA-N 1 2 496.589 2.967 50 0 JFAALO O=C(NCC[NH+]1CCN(Cc2ccc(Br)cc2)CC1)C(=O)Nc1ccc(Cl)cc1 ZINC000020457848 526313104 /nfs/dbraw/zinc/31/31/04/526313104.db2.gz ZVLMTYBGHGDVOI-UHFFFAOYSA-N 1 2 479.806 2.975 50 0 JFAALO O=C(NCC[NH+]1CCN(c2ccccc2F)CC1)C1CCN(c2nc3ccccc3[nH]2)CC1 ZINC000033071034 526314338 /nfs/dbraw/zinc/31/43/38/526314338.db2.gz URCYMADXIYPGCS-UHFFFAOYSA-N 1 2 450.562 2.857 50 0 JFAALO O=C(CC1CCN(S(=O)(=O)c2ccccc2)CC1)NCC[NH+]1CCN(c2ccccc2F)CC1 ZINC000033254526 526367260 /nfs/dbraw/zinc/36/72/60/526367260.db2.gz RXEMQOVOXGMZDZ-UHFFFAOYSA-N 1 2 488.629 2.555 50 0 JFAALO O=C(CCc1nnc(C(=O)Nc2ccccc2)s1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000033061611 526662368 /nfs/dbraw/zinc/66/23/68/526662368.db2.gz LRZPVFGJVRINPO-UHFFFAOYSA-N 1 2 479.562 2.796 50 0 JFAALO O=C(c1ccc(CNS(=O)(=O)c2ccc(F)cc2)cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000012409287 526670808 /nfs/dbraw/zinc/67/08/08/526670808.db2.gz UEWKPNKGHUHVDD-UHFFFAOYSA-N 1 2 454.527 2.662 50 0 JFAALO O=C(CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)NCC[NH+]1CCOCC1 ZINC000013845148 526701873 /nfs/dbraw/zinc/70/18/73/526701873.db2.gz SZOCEAACEFSAGN-UHFFFAOYSA-N 1 2 472.394 2.637 50 0 JFAALO O=C(c1ccc2c(c1)nc1n(c2=O)CCCCC1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020414521 526730976 /nfs/dbraw/zinc/73/09/76/526730976.db2.gz ANFWCTMSMRWIJR-UHFFFAOYSA-N 1 2 460.534 2.810 50 0 JFAALO O=C(NCc1ccccc1)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2cccs2)c1 ZINC000033033875 526739103 /nfs/dbraw/zinc/73/91/03/526739103.db2.gz CVVGQBWIWVGFJD-UHFFFAOYSA-N 1 2 456.593 2.889 50 0 JFAALO O=C(CN1CC[NH+](CC(=O)N2CCOCC2)CC1)Nc1ccccc1Sc1ccc(Cl)cc1 ZINC000022781028 526769400 /nfs/dbraw/zinc/76/94/00/526769400.db2.gz MYVFVOMBZKYDKH-UHFFFAOYSA-N 1 2 489.041 2.906 50 0 JFAALO O=C1C[C@H](N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1ccc(C(F)(F)F)cc1 ZINC000022797423 527027684 /nfs/dbraw/zinc/02/76/84/527027684.db2.gz XSRPPZMUILUPCX-SFHVURJKSA-N 1 2 461.440 2.884 50 0 JFAALO O=C1N[C@@H](CSCc2ccccc2)C(=O)N2CC[N@@H+](Cc3cnn(-c4cccc(Cl)c4)c3)C[C@H]12 ZINC000014744790 527083227 /nfs/dbraw/zinc/08/32/27/527083227.db2.gz IBJYAUXGENGOPZ-XZOQPEGZSA-N 1 2 496.036 2.970 50 0 JFAALO O=C1N[C@@H](CSCc2ccccc2)C(=O)N2CC[N@H+](Cc3cnn(-c4cccc(Cl)c4)c3)C[C@H]12 ZINC000014744790 527083233 /nfs/dbraw/zinc/08/32/33/527083233.db2.gz IBJYAUXGENGOPZ-XZOQPEGZSA-N 1 2 496.036 2.970 50 0 JFAALO O=C1Nc2ccc(Br)cc2[C@]12[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000014134910 527088769 /nfs/dbraw/zinc/08/87/69/527088769.db2.gz QQGOJYFENLCKKY-FBAVSBLXSA-N 1 2 452.308 2.880 50 0 JFAALO O=C1Nc2ccc(Br)cc2[C@]12[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000014134910 527088779 /nfs/dbraw/zinc/08/87/79/527088779.db2.gz QQGOJYFENLCKKY-FBAVSBLXSA-N 1 2 452.308 2.880 50 0 JFAALO O=C1OCCN1CCC[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 ZINC000048303018 527093361 /nfs/dbraw/zinc/09/33/61/527093361.db2.gz HIJUBVAURMAXSF-UHFFFAOYSA-N 1 2 455.886 2.507 50 0 JFAALO O=C(NCCCN1CCCC1=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)Nc2cccc(F)c2)CC1 ZINC000036311021 527663096 /nfs/dbraw/zinc/66/30/96/527663096.db2.gz MUTOZXBVUAUQHC-QHCPKHFHSA-N 1 2 473.593 2.663 50 0 JFAALO O=C(NCCCN1CCCC1=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)Nc2cccc(F)c2)CC1 ZINC000036311023 527663209 /nfs/dbraw/zinc/66/32/09/527663209.db2.gz MUTOZXBVUAUQHC-HSZRJFAPSA-N 1 2 473.593 2.663 50 0 JFAALO COc1ccccc1N1CC[NH+]([C@H]2CC(=O)N(c3ccc(I)cc3)C2=O)CC1 ZINC000096300832 537070034 /nfs/dbraw/zinc/07/00/34/537070034.db2.gz XKMNUGMZPJOTKC-SFHVURJKSA-N 1 2 491.329 2.754 50 0 JFAALO COc1cc2c(cc1OC)C[N@@H+]([C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N3CCCC3)cc1)CC2 ZINC000002653722 554269684 /nfs/dbraw/zinc/26/96/84/554269684.db2.gz GPHJORXVBFYYKG-KRWDZBQOSA-N 1 2 473.595 2.874 50 0 JFAALO COc1cc2c(cc1OC)C[N@H+]([C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N3CCCC3)cc1)CC2 ZINC000002653722 554269686 /nfs/dbraw/zinc/26/96/86/554269686.db2.gz GPHJORXVBFYYKG-KRWDZBQOSA-N 1 2 473.595 2.874 50 0 JFAALO CCn1c(=O)c(C(=O)C[N@@H+]2CCC[C@@H]2c2cc(OC)ccc2OC)c(N)n(Cc2ccccc2)c1=O ZINC000008754905 554656648 /nfs/dbraw/zinc/65/66/48/554656648.db2.gz QVYHKIIEVKIMRL-OAQYLSRUSA-N 1 2 492.576 2.697 50 0 JFAALO CCn1c(=O)c(C(=O)C[N@H+]2CCC[C@@H]2c2cc(OC)ccc2OC)c(N)n(Cc2ccccc2)c1=O ZINC000008754905 554656649 /nfs/dbraw/zinc/65/66/49/554656649.db2.gz QVYHKIIEVKIMRL-OAQYLSRUSA-N 1 2 492.576 2.697 50 0 JFAALO COc1ccc(OC)c(-n2c(O)c([C@@H]3c4c(cc5c(c4OC)OCO5)CC[N@H+]3C)c(=O)[nH]c2=S)c1 ZINC000008837386 554738369 /nfs/dbraw/zinc/73/83/69/554738369.db2.gz ZCGVTLFYNAAWTF-IBGZPJMESA-N 1 2 499.545 2.559 50 0 biogenic JFAALO COc1ccc(OC)c(-n2c(O)c([C@@H]3c4c(cc5c(c4OC)OCO5)CC[N@@H+]3C)c(=O)[nH]c2=S)c1 ZINC000008837386 554738372 /nfs/dbraw/zinc/73/83/72/554738372.db2.gz ZCGVTLFYNAAWTF-IBGZPJMESA-N 1 2 499.545 2.559 50 0 biogenic JFAALO COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000008940042 554831522 /nfs/dbraw/zinc/83/15/22/554831522.db2.gz YNKKXEDKGXCJAF-UHFFFAOYSA-N 1 2 458.584 2.617 50 0 JFAALO Cc1c2cnn(CC(=O)N3CCN(c4cccc[nH+]4)CC3)c(=O)c2c(C)n1Cc1ccccc1 ZINC000008965376 554839720 /nfs/dbraw/zinc/83/97/20/554839720.db2.gz BBZAHLJKRGYKAI-UHFFFAOYSA-N 1 2 456.550 2.607 50 0 JFAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(S(=O)(=O)c2ccc(OC)cc2)cn3C)CC1 ZINC000009119278 554909923 /nfs/dbraw/zinc/90/99/23/554909923.db2.gz QNQVEYPJZLYAKE-UHFFFAOYSA-N 1 2 459.543 2.661 50 0 JFAALO CCn1c2ccc(S(=O)(=O)N3CCOCC3)cc2nc1C[N@@H+]1CCC[C@H]1c1cccn1C ZINC000009198357 554969669 /nfs/dbraw/zinc/96/96/69/554969669.db2.gz OFPZIBMYDLGLGP-QFIPXVFZSA-N 1 2 457.600 2.753 50 0 JFAALO CCn1c2ccc(S(=O)(=O)N3CCOCC3)cc2nc1C[N@H+]1CCC[C@H]1c1cccn1C ZINC000009198357 554969670 /nfs/dbraw/zinc/96/96/70/554969670.db2.gz OFPZIBMYDLGLGP-QFIPXVFZSA-N 1 2 457.600 2.753 50 0 JFAALO O=C(CN(c1cc[nH+]cc1)S(=O)(=O)c1ccccc1)Nc1ccc(N2CCOCC2)cc1 ZINC000009338583 555106880 /nfs/dbraw/zinc/10/68/80/555106880.db2.gz YGMJDUHJHTWRHF-UHFFFAOYSA-N 1 2 452.536 2.752 50 0 JFAALO CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@@H](c2[nH+]ccn2C)c2ccc(F)cc2)c1 ZINC000009377755 555139479 /nfs/dbraw/zinc/13/94/79/555139479.db2.gz HTVNHEMIFROTRC-GOSISDBHSA-N 1 2 450.923 2.982 50 0 JFAALO CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@@H](C)[NH+]2CCN(c3ccccn3)CC2)ccc1C ZINC000009493523 555275678 /nfs/dbraw/zinc/27/56/78/555275678.db2.gz HPIIGWKOWDACGG-LJQANCHMSA-N 1 2 459.616 2.570 50 0 JFAALO Cc1cc(N2CCN(C(=O)CN3C(=O)N[C@]4(C[C@H](C)CC(C)(C)C4)C3=O)CC2)nc(C(C)C)[nH+]1 ZINC000009498138 555282519 /nfs/dbraw/zinc/28/25/19/555282519.db2.gz IYOYMHDGMKTOPX-NSYGIPOTSA-N 1 2 470.618 2.694 50 0 JFAALO CCOC(=O)N1CCN(C(=O)CSc2[nH+]cnc3c2cnn3-c2ccc(Cl)cc2)CC1 ZINC000009517664 555310374 /nfs/dbraw/zinc/31/03/74/555310374.db2.gz UJQKBLBEDFUFOX-UHFFFAOYSA-N 1 2 460.947 2.862 50 0 JFAALO CCOC(=O)c1ccc(NC(=O)C[NH+]2CCC3(CC2)N=C(c2ccc(Cl)cc2)C(=O)N3)cc1 ZINC000009526852 555320543 /nfs/dbraw/zinc/32/05/43/555320543.db2.gz CDFMKWROHIRGOG-UHFFFAOYSA-N 1 2 468.941 2.866 50 0 JFAALO COc1ccc(NC(=O)C[NH+]2CCC3(CC2)N=C(c2ccc(Cl)cc2)C(=O)N3)cc1OC ZINC000009526849 555320607 /nfs/dbraw/zinc/32/06/07/555320607.db2.gz HRPCWRCOSPFUFJ-UHFFFAOYSA-N 1 2 456.930 2.707 50 0 JFAALO CCOC(=O)c1cc(-c2ccc(OC)c(S(=O)(=O)NCC[N@@H+]3CCc4ccccc4C3)c2)on1 ZINC000009638049 555346211 /nfs/dbraw/zinc/34/62/11/555346211.db2.gz XZKZOHDBKRSHSO-UHFFFAOYSA-N 1 2 485.562 2.864 50 0 JFAALO CCOC(=O)c1cc(-c2ccc(OC)c(S(=O)(=O)NCC[N@H+]3CCc4ccccc4C3)c2)on1 ZINC000009638049 555346215 /nfs/dbraw/zinc/34/62/15/555346215.db2.gz XZKZOHDBKRSHSO-UHFFFAOYSA-N 1 2 485.562 2.864 50 0 JFAALO COc1ccc(-n2c(S[C@@H](C)C(=O)N3CCNC3=O)nnc2[C@H](C)[NH+]2CCCCC2)cc1 ZINC000009549154 555346888 /nfs/dbraw/zinc/34/68/88/555346888.db2.gz LTHFQBLYFJTYTQ-HOTGVXAUSA-N 1 2 458.588 2.855 50 0 JFAALO O=C(NCc1cn2ccccc2[nH+]1)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 ZINC000009642777 555355606 /nfs/dbraw/zinc/35/56/06/555355606.db2.gz LPINTPXJBUZFAP-UHFFFAOYSA-N 1 2 450.476 2.794 50 0 JFAALO O=S(=O)(c1cccc(-c2nnc(SCc3cn4ccccc4[nH+]3)o2)c1)N1CCOCC1 ZINC000009588702 555401318 /nfs/dbraw/zinc/40/13/18/555401318.db2.gz XTVLUUZVFOMZHP-UHFFFAOYSA-N 1 2 457.537 2.698 50 0 JFAALO C[C@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)[NH+]1CCC(C(=O)Nc2ccccc2O)CC1 ZINC000009593829 555409282 /nfs/dbraw/zinc/40/92/82/555409282.db2.gz OMWRDQHIDDQCJF-CYBMUJFWSA-N 1 2 456.568 2.719 50 0 JFAALO Cc1ccc(S(=O)(=O)N2CCC[N@H+](CC(=O)NCCc3c[nH]c4ccccc34)CC2)cc1 ZINC000009836868 555541962 /nfs/dbraw/zinc/54/19/62/555541962.db2.gz XPSUQDJCEJNXFR-UHFFFAOYSA-N 1 2 454.596 2.532 50 0 JFAALO Cc1ccc(S(=O)(=O)N2CCC[N@@H+](CC(=O)NCCc3c[nH]c4ccccc34)CC2)cc1 ZINC000009836868 555541967 /nfs/dbraw/zinc/54/19/67/555541967.db2.gz XPSUQDJCEJNXFR-UHFFFAOYSA-N 1 2 454.596 2.532 50 0 JFAALO O=C([C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000019929117 555545329 /nfs/dbraw/zinc/54/53/29/555545329.db2.gz MIZYJMLTTDKHSA-HXUWFJFHSA-N 1 2 491.997 2.566 50 0 JFAALO CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CC[NH+]1CCN(C(=O)c2ccco2)CC1 ZINC000013661910 555556519 /nfs/dbraw/zinc/55/65/19/555556519.db2.gz RTNHJDZMFJMUPI-UHFFFAOYSA-N 1 2 468.510 2.733 50 0 JFAALO Cc1ccc(S(=O)(=O)N(CC(=O)NCC[NH+]2CCOCC2)c2ccc(C(C)C)cc2)cc1 ZINC000019943704 555561927 /nfs/dbraw/zinc/56/19/27/555561927.db2.gz JSQCNCLKHINGNS-UHFFFAOYSA-N 1 2 459.612 2.762 50 0 JFAALO O=C1CCCN1C[C@@H](C[NH+]1CCOCC1)Sc1nc2ccccc2c(=O)n1-c1ccccc1 ZINC000020023399 555601510 /nfs/dbraw/zinc/60/15/10/555601510.db2.gz VDUHPBPDDRUJRO-HXUWFJFHSA-N 1 2 464.591 2.801 50 0 JFAALO C[C@@H]1CCCC[C@@H]1NC(=O)CNC(=S)N(CCC[NH+]1CCOCC1)Cc1cccs1 ZINC000020107538 555641227 /nfs/dbraw/zinc/64/12/27/555641227.db2.gz OBGHRAVUAIXRFZ-QUCCMNQESA-N 1 2 452.690 2.842 50 0 JFAALO COc1c2c(cc3c1[C@@H](c1c(=O)[nH]c(=O)n(-c4ccc(C(C)C)cc4)c1O)[N@H+](C)CC3)OCO2 ZINC000020113136 555650995 /nfs/dbraw/zinc/65/09/95/555650995.db2.gz QARNCIKFDHQLRH-FQEVSTJZSA-N 1 2 465.506 2.669 50 0 biogenic JFAALO COc1c2c(cc3c1[C@@H](c1c(=O)[nH]c(=O)n(-c4ccc(C(C)C)cc4)c1O)[N@@H+](C)CC3)OCO2 ZINC000020113136 555650996 /nfs/dbraw/zinc/65/09/96/555650996.db2.gz QARNCIKFDHQLRH-FQEVSTJZSA-N 1 2 465.506 2.669 50 0 biogenic JFAALO C[NH+]1CCN(n2c(=O)nc(SCC(=O)Nc3ccc(F)c(Cl)c3)c3c2CCCC3)CC1 ZINC000010255225 555663039 /nfs/dbraw/zinc/66/30/39/555663039.db2.gz GFMMIYYWVCXZSG-UHFFFAOYSA-N 1 2 465.982 2.529 50 0 JFAALO CCOC(=O)c1c(C)c(C(N)=O)sc1NC(=O)CN1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000020168030 555678333 /nfs/dbraw/zinc/67/83/33/555678333.db2.gz WUXCSPDDYJXNDU-UHFFFAOYSA-N 1 2 479.002 2.742 50 0 JFAALO Cc1ccc(-n2c(SCC(=O)N3CC[NH+](Cc4ccccc4)CC3)nnc2N2CCOCC2)cc1 ZINC000014094096 555686218 /nfs/dbraw/zinc/68/62/18/555686218.db2.gz STKYDNQJMGMKIT-UHFFFAOYSA-N 1 2 492.649 2.849 50 0 JFAALO COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1 ZINC000020220773 555717386 /nfs/dbraw/zinc/71/73/86/555717386.db2.gz CTHMUPDYTHQZGO-UHFFFAOYSA-N 1 2 471.535 2.503 50 0 JFAALO COc1ccc(OCC[NH+]2CCN(C(=O)CNC(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1 ZINC000014198150 555729879 /nfs/dbraw/zinc/72/98/79/555729879.db2.gz DMABCBLPFRGQBD-UHFFFAOYSA-N 1 2 455.599 2.551 50 0 JFAALO Cc1ccc(S(=O)(=O)C2(C(=O)NCc3ccc(N4CCOCC4)[nH+]c3)CCCC2)cc1C ZINC000010719944 555735993 /nfs/dbraw/zinc/73/59/93/555735993.db2.gz YBSWEGGWROFCRW-UHFFFAOYSA-N 1 2 457.596 2.938 50 0 JFAALO C[C@@H](NC(=O)C(=O)NCc1ccccn1)[C@H](c1cccs1)[NH+]1CCN(c2ccccc2F)CC1 ZINC000020288800 555758691 /nfs/dbraw/zinc/75/86/91/555758691.db2.gz BXZNCFYQWVEDSH-WZONZLPQSA-N 1 2 481.597 2.967 50 0 JFAALO C[C@@H](NC(=O)C(=O)NCc1cccnc1)[C@H](c1cccs1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000020289076 555759657 /nfs/dbraw/zinc/75/96/57/555759657.db2.gz OXAZEQNCEUDROZ-WZONZLPQSA-N 1 2 481.597 2.967 50 0 JFAALO COc1ccccc1N1CC[NH+]([C@H](c2cccs2)[C@@H](C)NC(=O)C(=O)NCc2cccnc2)CC1 ZINC000020289690 555761270 /nfs/dbraw/zinc/76/12/70/555761270.db2.gz XQHFUKWHASEBBU-DVECYGJZSA-N 1 2 493.633 2.836 50 0 JFAALO CCN(CC)C(=O)CO[C@@H]1CN(CCc2ccccc2)C(=O)C[N@H+](Cc2cccc(O)c2)C1 ZINC000014531720 555818959 /nfs/dbraw/zinc/81/89/59/555818959.db2.gz CIHHFQFZUIWOEQ-DEOSSOPVSA-N 1 2 453.583 2.533 50 0 JFAALO CCN(CC)C(=O)CO[C@@H]1CN(CCc2ccccc2)C(=O)C[N@@H+](Cc2cccc(O)c2)C1 ZINC000014531720 555818962 /nfs/dbraw/zinc/81/89/62/555818962.db2.gz CIHHFQFZUIWOEQ-DEOSSOPVSA-N 1 2 453.583 2.533 50 0 JFAALO CCc1[nH+]c2cc(N)cc(C(=O)N3CCN(Cc4csc(C)n4)CC3)c2n1CCCOC ZINC000011788804 555823165 /nfs/dbraw/zinc/82/31/65/555823165.db2.gz DCRFTWRDMBRHSM-UHFFFAOYSA-N 1 2 456.616 2.940 50 0 JFAALO CCCCc1[nH]c(CN2CC(=O)N(CC3CCOCC3)C[C@@H](OCc3ccncc3)C2)c[nH+]1 ZINC000014537745 555827402 /nfs/dbraw/zinc/82/74/02/555827402.db2.gz ZNRSTQOESLCUME-QHCPKHFHSA-N 1 2 455.603 2.804 50 0 JFAALO CCCCc1[nH]cc(CN2CC(=O)N(CC3CCOCC3)C[C@@H](OCc3ccncc3)C2)[nH+]1 ZINC000014537745 555827406 /nfs/dbraw/zinc/82/74/06/555827406.db2.gz ZNRSTQOESLCUME-QHCPKHFHSA-N 1 2 455.603 2.804 50 0 JFAALO C[NH+]1CCN(S(=O)(=O)c2cc(C(=O)NCc3cccnc3)cc(-c3ccccc3)c2)CC1 ZINC000014538763 555828319 /nfs/dbraw/zinc/82/83/19/555828319.db2.gz PLTWCWKXKPXOFK-UHFFFAOYSA-N 1 2 450.564 2.615 50 0 JFAALO COCCCN1C(=O)C[C@](CC(=O)NCc2cn3cccc(C)c3[nH+]2)(c2ccccc2C)C1=O ZINC000011838984 555832133 /nfs/dbraw/zinc/83/21/33/555832133.db2.gz NRZKKOXLJYMJAX-AREMUKBSSA-N 1 2 462.550 2.691 50 0 JFAALO CCN(CC)C(=O)C[N@@H+]1CCc2c(c(C(=O)N(C)Cc3cscn3)nn2Cc2ccccc2)C1 ZINC000014542005 555832649 /nfs/dbraw/zinc/83/26/49/555832649.db2.gz NVCXCVXCARBKEG-UHFFFAOYSA-N 1 2 480.638 2.887 50 0 JFAALO CCN(CC)C(=O)C[N@H+]1CCc2c(c(C(=O)N(C)Cc3cscn3)nn2Cc2ccccc2)C1 ZINC000014542005 555832653 /nfs/dbraw/zinc/83/26/53/555832653.db2.gz NVCXCVXCARBKEG-UHFFFAOYSA-N 1 2 480.638 2.887 50 0 JFAALO Cc1noc(C)c1CO[C@H]1CN(CC(C)C)C(=O)C[N@@H+](Cc2cccn2-c2ncccn2)C1 ZINC000014542097 555832667 /nfs/dbraw/zinc/83/26/67/555832667.db2.gz GFPUOZITACGOCZ-OAQYLSRUSA-N 1 2 452.559 2.758 50 0 JFAALO Cc1noc(C)c1CO[C@H]1CN(CC(C)C)C(=O)C[N@H+](Cc2cccn2-c2ncccn2)C1 ZINC000014542097 555832668 /nfs/dbraw/zinc/83/26/68/555832668.db2.gz GFPUOZITACGOCZ-OAQYLSRUSA-N 1 2 452.559 2.758 50 0 JFAALO COc1cc(CN(Cc2ccncc2)C(=O)C(C)C)cc(OC)c1OCC[NH+]1CCOCC1 ZINC000020598498 555840680 /nfs/dbraw/zinc/84/06/80/555840680.db2.gz CXTKAAJBVRTAIK-UHFFFAOYSA-N 1 2 457.571 2.995 50 0 JFAALO O=C1Nc2c(cccc2C(F)(F)F)[C@@]12[C@@H]1C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000015022242 555863990 /nfs/dbraw/zinc/86/39/90/555863990.db2.gz HYBOVSJRJVUKAN-TWFFJXMTSA-N 1 2 485.418 2.865 50 0 JFAALO O=C1Nc2c(cccc2C(F)(F)F)[C@@]12[C@@H]1C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000015022242 555863991 /nfs/dbraw/zinc/86/39/91/555863991.db2.gz HYBOVSJRJVUKAN-TWFFJXMTSA-N 1 2 485.418 2.865 50 0 JFAALO CS(=O)(=O)N1CCCc2cc(C(=O)N3CC[NH+](CCOc4ccc(Cl)cc4)CC3)ccc21 ZINC000015109190 555878331 /nfs/dbraw/zinc/87/83/31/555878331.db2.gz IPZIGAODSLQZFR-UHFFFAOYSA-N 1 2 478.014 2.889 50 0 JFAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)N4CCCC[C@@H]4C)cc1)[N@H+](C)CC3)OCO2 ZINC000015414954 555906634 /nfs/dbraw/zinc/90/66/34/555906634.db2.gz NDOZZBHDTFRLBA-AOMKIAJQSA-N 1 2 490.564 2.992 50 0 biogenic JFAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)N4CCCC[C@@H]4C)cc1)[N@@H+](C)CC3)OCO2 ZINC000015414954 555906636 /nfs/dbraw/zinc/90/66/36/555906636.db2.gz NDOZZBHDTFRLBA-AOMKIAJQSA-N 1 2 490.564 2.992 50 0 biogenic JFAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccccc1C(=O)N1CCC(C)CC1)[N@H+](C)CC3)OCO2 ZINC000015415077 555906959 /nfs/dbraw/zinc/90/69/59/555906959.db2.gz VPGFFGILHSCBKE-QFIPXVFZSA-N 1 2 490.564 2.849 50 0 biogenic JFAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccccc1C(=O)N1CCC(C)CC1)[N@@H+](C)CC3)OCO2 ZINC000015415077 555906961 /nfs/dbraw/zinc/90/69/61/555906961.db2.gz VPGFFGILHSCBKE-QFIPXVFZSA-N 1 2 490.564 2.849 50 0 biogenic JFAALO CCCCNC(=O)c1cccc(-n2nnnc2[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)c1 ZINC000015415344 555907289 /nfs/dbraw/zinc/90/72/89/555907289.db2.gz YSGSUUYKRVKLLC-HXUWFJFHSA-N 1 2 464.526 2.507 50 0 biogenic JFAALO CCCCNC(=O)c1cccc(-n2nnnc2[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)c1 ZINC000015415344 555907291 /nfs/dbraw/zinc/90/72/91/555907291.db2.gz YSGSUUYKRVKLLC-HXUWFJFHSA-N 1 2 464.526 2.507 50 0 biogenic JFAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1cccc(NC(=O)C(C)C)c1)[N@H+](C)CC3)OCO2 ZINC000015415566 555907677 /nfs/dbraw/zinc/90/76/77/555907677.db2.gz VJQFTICXNFBEOI-LJQANCHMSA-N 1 2 450.499 2.571 50 0 biogenic JFAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1cccc(NC(=O)C(C)C)c1)[N@@H+](C)CC3)OCO2 ZINC000015415566 555907678 /nfs/dbraw/zinc/90/76/78/555907678.db2.gz VJQFTICXNFBEOI-LJQANCHMSA-N 1 2 450.499 2.571 50 0 biogenic JFAALO Cc1cc(C)c(-c2csc(NC(=O)CN3CC[NH+]([C@@H](C)C(=O)NC4CC4)CC3)n2)c(C)c1 ZINC000022275643 555912750 /nfs/dbraw/zinc/91/27/50/555912750.db2.gz OMBYDNCGTJPGQK-SFHVURJKSA-N 1 2 455.628 2.959 50 0 JFAALO COC(=O)CCCC(=O)N1CCC[N@H+](Cc2cc(=O)c(OCc3cccc(OC)c3)co2)CC1 ZINC000022327019 555922213 /nfs/dbraw/zinc/92/22/13/555922213.db2.gz VAQJDIPQQDWAEP-UHFFFAOYSA-N 1 2 472.538 2.605 50 0 JFAALO COC(=O)CCCC(=O)N1CCC[N@@H+](Cc2cc(=O)c(OCc3cccc(OC)c3)co2)CC1 ZINC000022327019 555922217 /nfs/dbraw/zinc/92/22/17/555922217.db2.gz VAQJDIPQQDWAEP-UHFFFAOYSA-N 1 2 472.538 2.605 50 0 JFAALO CN(CC(=O)NC[C@H](c1cccs1)[NH+]1CCOCC1)S(=O)(=O)c1ccc2ccccc2c1 ZINC000022373376 555926952 /nfs/dbraw/zinc/92/69/52/555926952.db2.gz YMVZBVQTCZHDSC-OAQYLSRUSA-N 1 2 473.620 2.712 50 0 JFAALO Cc1cc(F)ccc1S(=O)(=O)Nc1ccc(C(=O)N2CC[NH+](C[C@H]3CCCO3)CC2)cc1 ZINC000022386277 555928619 /nfs/dbraw/zinc/92/86/19/555928619.db2.gz HMEJHCYMBWSXDO-OAQYLSRUSA-N 1 2 461.559 2.872 50 0 JFAALO C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)NCc3ccc(N4CCOCC4)[nH+]c3)cc2)C1 ZINC000012172664 555933995 /nfs/dbraw/zinc/93/39/95/555933995.db2.gz KAQWYFVOUYJBKZ-RTBURBONSA-N 1 2 472.611 2.515 50 0 JFAALO CCc1nc2n(n1)C(=O)C([C@H](c1ccc(Br)cc1)N1CC[NH+](CCO)CC1)S2 ZINC000022854604 555961182 /nfs/dbraw/zinc/96/11/82/555961182.db2.gz YMONYGAHUVXFAC-INIZCTEOSA-N 1 2 466.405 2.521 50 0 JFAALO O=C([C@H]1CCCN(c2nnc(-n3cccc3)s2)C1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000015728088 555967464 /nfs/dbraw/zinc/96/74/64/555967464.db2.gz VESULAVTKJNTLT-IBGZPJMESA-N 1 2 480.594 2.618 50 0 JFAALO COc1ccc(C)cc1NC(=O)[C@H](c1ccccc1)N1CC[NH+](CC(=O)N2CCCC2)CC1 ZINC000022918886 555972846 /nfs/dbraw/zinc/97/28/46/555972846.db2.gz GITOHFSWZVUPCV-VWLOTQADSA-N 1 2 450.583 2.923 50 0 JFAALO C[C@H]1CSc2ccc(S(=O)(=O)N(CCC[NH+]3CCOCC3)Cc3ccco3)cc2NC1=O ZINC000015731133 555974029 /nfs/dbraw/zinc/97/40/29/555974029.db2.gz RZLCVOXAMQLBRF-KRWDZBQOSA-N 1 2 479.624 2.873 50 0 JFAALO CCOC(=O)c1sc2nc([C@@H](C)N3CC[NH+](Cc4cn5ccccc5n4)CC3)[nH]c(=O)c2c1C ZINC000022924781 555976891 /nfs/dbraw/zinc/97/68/91/555976891.db2.gz MYYDTWMLOPTCDF-MRXNPFEDSA-N 1 2 480.594 2.996 50 0 JFAALO Cc1nn(-c2ccc(N3CCCCC3)nn2)c(C)c1CCC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000015734425 555980057 /nfs/dbraw/zinc/98/00/57/555980057.db2.gz JNFSMGKKCONBCV-UHFFFAOYSA-N 1 2 474.613 2.946 50 0 JFAALO Cc1ccc(NC(=O)C(=O)NCC[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1 ZINC000022937453 555990624 /nfs/dbraw/zinc/99/06/24/555990624.db2.gz LLFHMTPLYGNJRA-UHFFFAOYSA-N 1 2 459.388 2.630 50 0 JFAALO CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000022938923 555992228 /nfs/dbraw/zinc/99/22/28/555992228.db2.gz SDBGSJAFIXLGRF-UHFFFAOYSA-N 1 2 482.512 2.969 50 0 JFAALO CC(C)c1noc2ncc(C(=O)OCC(=O)NCc3ccccc3C[NH+]3CCOCC3)cc21 ZINC000022989015 555995394 /nfs/dbraw/zinc/99/53/94/555995394.db2.gz VMAQGVKWFADPSN-UHFFFAOYSA-N 1 2 452.511 2.652 50 0 JFAALO Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2C)C(=O)N2CC[NH+](C)CC2)cc1 ZINC000022996653 555996221 /nfs/dbraw/zinc/99/62/21/555996221.db2.gz GYEROBQVNMCHRX-UHFFFAOYSA-N 1 2 458.584 2.609 50 0 JFAALO Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)cc(C)c2)C(=O)N2CC[NH+](C)CC2)cc1 ZINC000022996665 555996403 /nfs/dbraw/zinc/99/64/03/555996403.db2.gz PFYUCWXDXIJICG-UHFFFAOYSA-N 1 2 458.584 2.609 50 0 JFAALO O=C(c1cncc(NS(=O)(=O)c2ccccc2)c1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000015778604 555997522 /nfs/dbraw/zinc/99/75/22/555997522.db2.gz IODXFSFAFCAVQO-UHFFFAOYSA-N 1 2 480.546 2.569 50 0 JFAALO Cn1cc[nH+]c1[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1 ZINC000012529841 555999717 /nfs/dbraw/zinc/99/97/17/555999717.db2.gz RYGISPNINUROHC-FQEVSTJZSA-N 1 2 474.970 2.614 50 0 JFAALO O=C(NCC[N@H+](Cc1ccco1)C1CCCC1)c1nc(CS(=O)(=O)c2ccccc2)no1 ZINC000015786769 556006432 /nfs/dbraw/zinc/00/64/32/556006432.db2.gz GOOPQEQXQBQSMR-UHFFFAOYSA-N 1 2 458.540 2.811 50 0 JFAALO O=C(NCC[N@@H+](Cc1ccco1)C1CCCC1)c1nc(CS(=O)(=O)c2ccccc2)no1 ZINC000015786769 556006436 /nfs/dbraw/zinc/00/64/36/556006436.db2.gz GOOPQEQXQBQSMR-UHFFFAOYSA-N 1 2 458.540 2.811 50 0 JFAALO O=C(Nc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1)c1ccc(-n2cccc2)cc1 ZINC000012534662 556006734 /nfs/dbraw/zinc/00/67/34/556006734.db2.gz AAVAHHTWSBGHGG-UHFFFAOYSA-N 1 2 468.579 2.730 50 0 JFAALO O=C(Nc1ccc(-n2cc[nH+]c2)nc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 ZINC000012535038 556007590 /nfs/dbraw/zinc/00/75/90/556007590.db2.gz WIAXKODRNWYTHZ-UHFFFAOYSA-N 1 2 496.593 2.531 50 0 JFAALO COc1ccc(NC(=O)C(=O)NC[C@H](c2cccc3ccccc32)[NH+]2CCOCC2)cc1OC ZINC000023107691 556008988 /nfs/dbraw/zinc/00/89/88/556008988.db2.gz JXLCHGBEZAWONG-JOCHJYFZSA-N 1 2 463.534 2.985 50 0 JFAALO C[C@H](NS(=O)(=O)c1ccccc1F)C(=O)N1CC[NH+](Cc2ccc(OC(F)(F)F)cc2)CC1 ZINC000023150828 556023839 /nfs/dbraw/zinc/02/38/39/556023839.db2.gz NSKKLHBYKWCUNU-HNNXBMFYSA-N 1 2 489.491 2.736 50 0 JFAALO Cn1cc[nH+]c1[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1ccccc1 ZINC000012547762 556024678 /nfs/dbraw/zinc/02/46/78/556024678.db2.gz NMNFTKRBWPEUGE-NQIIRXRSSA-N 1 2 456.543 2.866 50 0 JFAALO C[C@H]1CS(=O)(=O)N(c2ccc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)c(Cl)c2)C1=O ZINC000015858344 556025447 /nfs/dbraw/zinc/02/54/47/556025447.db2.gz ZPRNTIIEYCYRPO-INIZCTEOSA-N 1 2 461.971 2.611 50 0 JFAALO CC(C)C[C@H](C(=O)NC1CC[NH+](CC(=O)Nc2ccccc2)CC1)N1C(=O)[C@@H]2CC=CC[C@@H]2C1=O ZINC000023313823 556040189 /nfs/dbraw/zinc/04/01/89/556040189.db2.gz KHNHXNGGDRDKNR-XPWALMASSA-N 1 2 480.609 2.572 50 0 JFAALO C[C@H](NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)N1CC[NH+](Cc2ccccc2F)CC1 ZINC000023443089 556061137 /nfs/dbraw/zinc/06/11/37/556061137.db2.gz AMYJSBOPRRXLFD-HNNXBMFYSA-N 1 2 473.492 2.856 50 0 JFAALO NC(=O)N[C@H](CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCCO3)CC1)c1ccc(Cl)cc1 ZINC000023786959 556088213 /nfs/dbraw/zinc/08/82/13/556088213.db2.gz QFILWUOWAUZNOE-LJQANCHMSA-N 1 2 458.946 2.555 50 0 JFAALO COc1cc(C[N@H+](C)CN2C(=O)C(=O)N(CCc3cccs3)C2=O)ccc1OC(F)F ZINC000023842031 556090828 /nfs/dbraw/zinc/09/08/28/556090828.db2.gz WTSNKTRJGYZKOD-UHFFFAOYSA-N 1 2 453.467 2.781 50 0 JFAALO COc1cc(C[N@@H+](C)CN2C(=O)C(=O)N(CCc3cccs3)C2=O)ccc1OC(F)F ZINC000023842031 556090831 /nfs/dbraw/zinc/09/08/31/556090831.db2.gz WTSNKTRJGYZKOD-UHFFFAOYSA-N 1 2 453.467 2.781 50 0 JFAALO C[C@]1(c2ccc(F)cc2)NC(=O)N(C[NH+]2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)C1=O ZINC000023845584 556091396 /nfs/dbraw/zinc/09/13/96/556091396.db2.gz SVJMMMJSWSNJIZ-XMMPIXPASA-N 1 2 468.485 2.630 50 0 JFAALO COc1ccc(C[NH+]2CCN(C(=O)c3nn(C(C)C)c(=O)c4ccccc43)CC2)cc1OC ZINC000023845405 556091434 /nfs/dbraw/zinc/09/14/34/556091434.db2.gz HRXMWHNYPPTZII-UHFFFAOYSA-N 1 2 450.539 2.953 50 0 JFAALO CC[C@@]1(C)NC(=O)N(CC(=O)N2CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1=O ZINC000023865071 556093815 /nfs/dbraw/zinc/09/38/15/556093815.db2.gz AUDUSXWAJVJUPK-RUZDIDTESA-N 1 2 470.520 2.919 50 0 JFAALO O=C(CSc1nnnn1-c1ccc(Cl)cc1)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000023881544 556097907 /nfs/dbraw/zinc/09/79/07/556097907.db2.gz VWYHEUPLUPXHHM-UHFFFAOYSA-N 1 2 458.975 2.631 50 0 JFAALO O=C(N[C@@H](C[NH+]1CCOCC1)c1ccccc1)c1ccc(S(=O)(=O)NCc2ccco2)cc1 ZINC000023935933 556102074 /nfs/dbraw/zinc/10/20/74/556102074.db2.gz FCGSNHSLUKYIJA-QHCPKHFHSA-N 1 2 469.563 2.561 50 0 JFAALO O=C(C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)N1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000023956580 556105582 /nfs/dbraw/zinc/10/55/82/556105582.db2.gz DBNOIDBYFFPKOX-UHFFFAOYSA-N 1 2 487.025 2.845 50 0 JFAALO CCOc1ccc(C[NH+]2CCN(C(=O)c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)CC2)cc1 ZINC000023989876 556113743 /nfs/dbraw/zinc/11/37/43/556113743.db2.gz QHYCKMMFYAYZSL-HSZRJFAPSA-N 1 2 487.622 2.501 50 0 JFAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)c1ccccc1S[C@H]1CCS(=O)(=O)C1 ZINC000023995217 556115332 /nfs/dbraw/zinc/11/53/32/556115332.db2.gz MCPQRLZUQBJGRG-FQEVSTJZSA-N 1 2 460.621 2.728 50 0 JFAALO C[C@@]1(C2CC2)NC(=O)N(CC(=O)N2CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1=O ZINC000024132493 556122616 /nfs/dbraw/zinc/12/26/16/556122616.db2.gz XZGJVEBSHDPMCM-SANMLTNESA-N 1 2 482.531 2.919 50 0 JFAALO CCOC(=O)c1c(C)oc(NC(=O)CSc2[nH+]cnc3c2cnn3-c2ccccc2)c1C(N)=O ZINC000024139880 556123108 /nfs/dbraw/zinc/12/31/08/556123108.db2.gz GNIFBAULTOGESP-UHFFFAOYSA-N 1 2 480.506 2.723 50 0 JFAALO O=C([C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000024302994 556128757 /nfs/dbraw/zinc/12/87/57/556128757.db2.gz VWJVZTKRYYKQJA-OAQYLSRUSA-N 1 2 487.597 2.506 50 0 JFAALO COc1ccc(C)cc1C[NH+]1CCN(C(=O)CN2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)CC1 ZINC000024529334 556135240 /nfs/dbraw/zinc/13/52/40/556135240.db2.gz PBOHFFDVNYEVQB-MHZLTWQESA-N 1 2 478.593 2.591 50 0 JFAALO Cc1ccccc1-n1c(SCC(=O)N2CC[NH+](Cc3ccccc3)CC2)nnc1N1CCOCC1 ZINC000024573590 556136509 /nfs/dbraw/zinc/13/65/09/556136509.db2.gz GOKSVKQLAAOEHD-UHFFFAOYSA-N 1 2 492.649 2.849 50 0 JFAALO O=C(CSc1nnc(N2CCOCC2)n1Cc1ccccc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000024573850 556136808 /nfs/dbraw/zinc/13/68/08/556136808.db2.gz DPHHUIODVBTRGL-UHFFFAOYSA-N 1 2 492.649 2.600 50 0 JFAALO CCNC(=O)NC(=O)[C@@H](c1ccccc1)[NH+]1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000012925887 556144269 /nfs/dbraw/zinc/14/42/69/556144269.db2.gz WGGSOSXJJFWZON-JOCHJYFZSA-N 1 2 451.523 2.940 50 0 JFAALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)CCNC(=O)c3ccc(Br)cc3)CC2)c1 ZINC000024664325 556144727 /nfs/dbraw/zinc/14/47/27/556144727.db2.gz JLTRVJZFTLTMMB-UHFFFAOYSA-N 1 2 490.398 2.931 50 0 JFAALO CCn1cc2c(=O)n(-c3ccccc3)nc-2c(C(=O)N2CC[NH+](CC(=O)N(C(C)C)C(C)C)CC2)c1 ZINC000016839158 556163047 /nfs/dbraw/zinc/16/30/47/556163047.db2.gz RPJHELDBURHNRM-UHFFFAOYSA-N 1 2 492.624 2.562 50 0 JFAALO Cc1ccc2nc(C[NH+]3CCN(c4cnn(-c5ccccc5)c(=O)c4Cl)CC3)cc(=O)n2c1 ZINC000012972468 556164068 /nfs/dbraw/zinc/16/40/68/556164068.db2.gz NFMZHJWFHFMTCR-UHFFFAOYSA-N 1 2 462.941 2.524 50 0 JFAALO CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)C[NH+]1CCN(c2ncnc3sccc32)CC1 ZINC000024980589 556168308 /nfs/dbraw/zinc/16/83/08/556168308.db2.gz SRDXOIYVKCTUPX-UHFFFAOYSA-N 1 2 492.527 2.929 50 0 JFAALO C[C@@H](C(=O)N1c2ccccc2NC(=O)C1(C)C)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000024989192 556170631 /nfs/dbraw/zinc/17/06/31/556170631.db2.gz YHSFZMONXCIUKG-KRWDZBQOSA-N 1 2 450.539 2.685 50 0 JFAALO CC(=O)Nc1cccc(NC(=O)C(=O)NC[C@H](c2cccnc2)[NH+]2CCN(c3ccccc3)CC2)c1 ZINC000016890525 556171457 /nfs/dbraw/zinc/17/14/57/556171457.db2.gz UBAZPIHKKNQARD-RUZDIDTESA-N 1 2 486.576 2.658 50 0 JFAALO CC(C)(C)NC(=O)C[N@@H+]1CCCN(S(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)CC1 ZINC000012980182 556173275 /nfs/dbraw/zinc/17/32/75/556173275.db2.gz PZBLMGKVEGQBDW-UHFFFAOYSA-N 1 2 455.930 2.970 50 0 JFAALO CC(C)(C)NC(=O)C[N@H+]1CCCN(S(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)CC1 ZINC000012980182 556173277 /nfs/dbraw/zinc/17/32/77/556173277.db2.gz PZBLMGKVEGQBDW-UHFFFAOYSA-N 1 2 455.930 2.970 50 0 JFAALO COCCn1cc2c(=O)n(-c3ccccc3)nc-2c(C(=O)N2CC[NH+](Cc3cccc(F)c3)CC2)c1 ZINC000016942972 556181286 /nfs/dbraw/zinc/18/12/86/556181286.db2.gz ZVCHWVZVESJOTD-UHFFFAOYSA-N 1 2 489.551 2.882 50 0 JFAALO COc1ccc(NC(=O)Cn2cc(OC)c(=O)cc2C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000016954123 556185308 /nfs/dbraw/zinc/18/53/08/556185308.db2.gz WYEBKDAEHXOMAZ-UHFFFAOYSA-N 1 2 480.540 2.966 50 0 JFAALO COc1cn(CC(=O)NC2CCCCC2)c(C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1=O ZINC000016974553 556193261 /nfs/dbraw/zinc/19/32/61/556193261.db2.gz VLYKKRCXRYUNDL-UHFFFAOYSA-N 1 2 456.562 2.767 50 0 JFAALO Cc1ccc(OC(=O)c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)c(Br)c1 ZINC000013001327 556194075 /nfs/dbraw/zinc/19/40/75/556194075.db2.gz PBBFPTNGOSHRAG-UHFFFAOYSA-N 1 2 453.358 2.913 50 0 JFAALO O=C(NCCc1c[nH]c2ccccc12)c1nnsc1NC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000025184197 556203660 /nfs/dbraw/zinc/20/36/60/556203660.db2.gz FFXDMTFFMSYBSW-UHFFFAOYSA-N 1 2 476.566 2.741 50 0 JFAALO COc1cc(/C=C/C(=O)N2CC[NH+](CC(=O)N3CCCC3)CC2)ccc1OCc1c(C)noc1C ZINC000025196299 556205088 /nfs/dbraw/zinc/20/50/88/556205088.db2.gz NCTQUZLXHBOITM-VQHVLOKHSA-N 1 2 482.581 2.659 50 0 JFAALO COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)NCCC[NH+]2CCOCC2)c1 ZINC000013014636 556205905 /nfs/dbraw/zinc/20/59/05/556205905.db2.gz RIPBXEXFTCOHTL-UHFFFAOYSA-N 1 2 467.975 2.602 50 0 JFAALO Cc1c(C[NH+]2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(=O)n(-c2ccccc2)n1C ZINC000025460641 556216727 /nfs/dbraw/zinc/21/67/27/556216727.db2.gz CAYCVRQPKYHIEF-UHFFFAOYSA-N 1 2 460.987 2.644 50 0 JFAALO COc1ccc(C[NH+]2CCN(C(=O)CCC(=O)Nc3nnc(C(F)(F)F)s3)CC2)cc1F ZINC000017207814 556241107 /nfs/dbraw/zinc/24/11/07/556241107.db2.gz LIFDDMPEIDLOGC-UHFFFAOYSA-N 1 2 475.468 2.768 50 0 JFAALO O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000013056102 556250699 /nfs/dbraw/zinc/25/06/99/556250699.db2.gz XVRVUWDFRICOIA-JXMROGBWSA-N 1 2 453.608 2.945 50 0 JFAALO Cc1ccccc1N1CC[NH+](CC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)CC1 ZINC000013068930 556265350 /nfs/dbraw/zinc/26/53/50/556265350.db2.gz TXDGRWRKGGYJAP-UHFFFAOYSA-N 1 2 456.612 2.930 50 0 JFAALO Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cc(C)[nH+]c(C(C)C)n4)CC3)CC2)cc1 ZINC000017814381 556266940 /nfs/dbraw/zinc/26/69/40/556266940.db2.gz NZXDLYKBOCIRHF-UHFFFAOYSA-N 1 2 485.654 2.966 50 0 JFAALO O=C(c1ccc(CN2C(=O)CCC2=O)cc1)N1CC[NH+](CCOc2ccc(Cl)cc2)CC1 ZINC000018121922 556290757 /nfs/dbraw/zinc/29/07/57/556290757.db2.gz RATSDVCCWHFHFL-UHFFFAOYSA-N 1 2 455.942 2.826 50 0 JFAALO Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CC[NH+](Cc4cccs4)CC3)C2)s1 ZINC000027999584 556312384 /nfs/dbraw/zinc/31/23/84/556312384.db2.gz MPRQDUSAPUZCOP-KRWDZBQOSA-N 1 2 453.655 2.863 50 0 JFAALO O=C(C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000018227683 556313273 /nfs/dbraw/zinc/31/32/73/556313273.db2.gz PUVWAGJHDUOQMB-UHFFFAOYSA-N 1 2 464.591 2.984 50 0 JFAALO O=C(CSc1nc2ccccc2c(=O)n1CCC[NH+]1CCOCC1)Nc1cccc2nsnc21 ZINC000019077049 556328168 /nfs/dbraw/zinc/32/81/68/556328168.db2.gz NLHYCTJWGJZYSA-UHFFFAOYSA-N 1 2 496.618 2.854 50 0 JFAALO COc1cc2c(cc1OC)CN(C(=O)CN1CCN(c3cc(C)[nH+]c(C(C)C)n3)CC1)CC2 ZINC000029632057 556354181 /nfs/dbraw/zinc/35/41/81/556354181.db2.gz PYKJXRWIRVTQNV-UHFFFAOYSA-N 1 2 453.587 2.633 50 0 JFAALO Cc1cccc(-c2nnc(SCC(=O)NC[C@H]3C[N@H+](Cc4ccccc4)CCO3)n2C)c1 ZINC000029830478 556358447 /nfs/dbraw/zinc/35/84/47/556358447.db2.gz XUOYQDAUSSDCRW-NRFANRHFSA-N 1 2 451.596 2.900 50 0 JFAALO Cc1cccc(-c2nnc(SCC(=O)NC[C@H]3C[N@@H+](Cc4ccccc4)CCO3)n2C)c1 ZINC000029830478 556358450 /nfs/dbraw/zinc/35/84/50/556358450.db2.gz XUOYQDAUSSDCRW-NRFANRHFSA-N 1 2 451.596 2.900 50 0 JFAALO O=C1C[C@H](N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1ccc(Br)cc1 ZINC000019732754 556363071 /nfs/dbraw/zinc/36/30/71/556363071.db2.gz YHLOEOHWTGKUQL-SFHVURJKSA-N 1 2 472.339 2.628 50 0 JFAALO COc1ccc(F)c(C[C@@]2(CCC(=O)N3CC[NH+](Cc4ncccc4C)CC3)CCC(=O)N2)c1 ZINC000019740253 556364151 /nfs/dbraw/zinc/36/41/51/556364151.db2.gz CAWPTBVNPDEFMX-SANMLTNESA-N 1 2 468.573 2.854 50 0 JFAALO C[C@]1(C2CCN(C(=O)[C@H](c3ccccc3)C3CCCC3)CC2)NC(=O)N(CC[NH+]2CCOCC2)C1=O ZINC000019744167 556365462 /nfs/dbraw/zinc/36/54/62/556365462.db2.gz XRRYIIXOODGWNZ-UFHPHHKVSA-N 1 2 496.652 2.842 50 0 JFAALO C[C@@]1(C2CCN(C(=O)[C@H](c3ccccc3)C3CCCC3)CC2)NC(=O)N(CC[NH+]2CCOCC2)C1=O ZINC000019744165 556365549 /nfs/dbraw/zinc/36/55/49/556365549.db2.gz XRRYIIXOODGWNZ-YWEHKCAJSA-N 1 2 496.652 2.842 50 0 JFAALO O=C(COc1ccccc1F)N1CC[NH+](CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1 ZINC000013136873 556367374 /nfs/dbraw/zinc/36/73/74/556367374.db2.gz BXUOOUTUGWHRKQ-UHFFFAOYSA-N 1 2 461.493 2.798 50 0 JFAALO COc1ccc(C(=O)CN2CC[NH+](CCN3C(=O)c4cccc5cccc(c54)C3=O)CC2)cc1 ZINC000019789649 556369865 /nfs/dbraw/zinc/36/98/65/556369865.db2.gz RWSWAUXBOJIJLP-UHFFFAOYSA-N 1 2 457.530 2.945 50 0 JFAALO COc1ccc(OC)c2c(=O)c(C[NH+]3CCN(Cc4ccc5c(c4)OCO5)CC3)c(C)[nH]c12 ZINC000019793610 556373096 /nfs/dbraw/zinc/37/30/96/556373096.db2.gz MAAFBAJEOFBCIE-UHFFFAOYSA-N 1 2 451.523 2.900 50 0 JFAALO O=C(C[C@H]1C(=O)N(CC[NH+]2CCOCC2)c2nc3ccccc3n21)Nc1ccc(F)c(F)c1 ZINC000019817479 556383949 /nfs/dbraw/zinc/38/39/49/556383949.db2.gz YLUNHDOKIKSFJY-FQEVSTJZSA-N 1 2 455.465 2.563 50 0 JFAALO O=C(CN1CCN(C(=O)NCc2ccc(-n3cc[nH+]c3)nc2)CC1)Nc1ccccc1C(F)(F)F ZINC000032802700 556497062 /nfs/dbraw/zinc/49/70/62/556497062.db2.gz RANNNJKIDXDXIC-UHFFFAOYSA-N 1 2 487.486 2.752 50 0 JFAALO CC[NH+]1CCN(S(=O)(=O)c2cc(OCC(=O)NC3CCCCC3)c(C)cc2Cl)CC1 ZINC000035350973 563120136 /nfs/dbraw/zinc/12/01/36/563120136.db2.gz QOQLWZSYIMENEM-UHFFFAOYSA-N 1 2 458.024 2.802 50 0 JFAALO Cc1ccc(CNC(=O)C(=O)NC[C@@H](c2cccnc2)[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000056896234 563206202 /nfs/dbraw/zinc/20/62/02/563206202.db2.gz YMTUFCXNPBMDFD-VWLOTQADSA-N 1 2 475.568 2.825 50 0 JFAALO COc1ccccc1N1CC[NH+]([C@H](CNC(=O)C(=O)NCc2ccc(C)cc2)c2cccnc2)CC1 ZINC000056896184 563206218 /nfs/dbraw/zinc/20/62/18/563206218.db2.gz ZXSXVZAHGXVJLM-RUZDIDTESA-N 1 2 487.604 2.695 50 0 JFAALO O=C(NCc1cccs1)C(=O)NC[C@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000056945519 563206301 /nfs/dbraw/zinc/20/63/01/563206301.db2.gz DRLVJOFGGBJOMX-HXUWFJFHSA-N 1 2 456.543 2.776 50 0 JFAALO COc1ccc(CN(C)C(=O)C[C@@H]2C(=O)NCC[N@H+]2Cc2cccc(F)c2)c2cccnc12 ZINC000055071359 569590660 /nfs/dbraw/zinc/59/06/60/569590660.db2.gz PZVHZGCOHHZDMP-OAQYLSRUSA-N 1 2 450.514 2.732 50 0 JFAALO COc1ccc(CN(C)C(=O)C[C@@H]2C(=O)NCC[N@@H+]2Cc2cccc(F)c2)c2cccnc12 ZINC000055071359 569590662 /nfs/dbraw/zinc/59/06/62/569590662.db2.gz PZVHZGCOHHZDMP-OAQYLSRUSA-N 1 2 450.514 2.732 50 0 JFAALO COc1ccc(CCNC(=O)C(=O)NC[C@H](c2ccco2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000056945280 569592600 /nfs/dbraw/zinc/59/26/00/569592600.db2.gz ILZCAALSYBLKKS-XMMPIXPASA-N 1 2 476.577 2.627 50 0 JFAALO COc1cccc(CNC(=O)C(=O)NC[C@H](c2ccco2)[NH+]2CCN(c3ccccc3)CC2)c1 ZINC000056945261 569592609 /nfs/dbraw/zinc/59/26/09/569592609.db2.gz QEBHBXLVKVEKOZ-HSZRJFAPSA-N 1 2 462.550 2.584 50 0 JFAALO COc1cccc(CNC(=O)C(=O)NC[C@@H](c2ccco2)[NH+]2CCN(c3ccccc3)CC2)c1 ZINC000056945259 569592611 /nfs/dbraw/zinc/59/26/11/569592611.db2.gz QEBHBXLVKVEKOZ-QHCPKHFHSA-N 1 2 462.550 2.584 50 0 JFAALO O=C(NCc1ccc(F)cc1)C(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000056945474 569592748 /nfs/dbraw/zinc/59/27/48/569592748.db2.gz DPHHDRPEHALLJX-QFIPXVFZSA-N 1 2 468.504 2.854 50 0 JFAALO COc1ccccc1CNC(=O)C(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000056945602 569592757 /nfs/dbraw/zinc/59/27/57/569592757.db2.gz ASSQWZYPNDKZCN-QFIPXVFZSA-N 1 2 480.540 2.723 50 0 JFAALO CC(C)Cn1c2c(nc1N1CC[NH+](Cc3ccc(Cl)c(Cl)c3)CC1)n(C)c(=O)[nH]c2=O ZINC000056952487 569593317 /nfs/dbraw/zinc/59/33/17/569593317.db2.gz XUXMBVFGGDXNNG-UHFFFAOYSA-N 1 2 465.385 2.708 50 0 JFAALO Cn1c2nc(N3CC[NH+](Cc4ccccc4Cl)CC3)n(Cc3ccccc3F)c2c(=O)[nH]c1=O ZINC000056952709 569593369 /nfs/dbraw/zinc/59/33/69/569593369.db2.gz SKCWXXPBOUPWMP-UHFFFAOYSA-N 1 2 482.947 2.586 50 0 JFAALO CCOC(=O)c1[nH]c2cc3c(cc2c1NC(=O)C[NH+]1CCN(c2ccc(F)cc2)CC1)OCO3 ZINC000057063775 569594182 /nfs/dbraw/zinc/59/41/82/569594182.db2.gz HVGZOGKQVBGCPL-UHFFFAOYSA-N 1 2 468.485 2.973 50 0 JFAALO CCOC(=O)C1=C(CSc2[nH+]cnc3c2cnn3-c2ccc(F)cc2)NC(=O)N[C@H]1CC ZINC000008718572 569597036 /nfs/dbraw/zinc/59/70/36/569597036.db2.gz MTYGSTHQYWQJNA-HNNXBMFYSA-N 1 2 456.503 2.955 50 0 JFAALO CCOC(=O)C1=C(CSc2[nH+]cnc3c2cnn3-c2ccc(F)cc2)NC(=O)N[C@@H]1CC ZINC000008718571 569597086 /nfs/dbraw/zinc/59/70/86/569597086.db2.gz MTYGSTHQYWQJNA-OAHLLOKOSA-N 1 2 456.503 2.955 50 0 JFAALO COc1cc(OC)cc([C@H](NS(=O)(=O)c2ccc3c(c2)OCCCO3)c2[nH+]ccn2C)c1 ZINC000008719880 569597700 /nfs/dbraw/zinc/59/77/00/569597700.db2.gz GGGNSRKPQPFTLA-NRFANRHFSA-N 1 2 459.524 2.667 50 0 JFAALO CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)NCCn3c(C)[nH+]c4ccccc43)CC2=O)cc1 ZINC000008721383 569598521 /nfs/dbraw/zinc/59/85/21/569598521.db2.gz PTPLKQGZTOASFX-LJQANCHMSA-N 1 2 497.621 2.545 50 0 JFAALO COC(=O)C1C(C[NH+]2CCN(c3cccc(C)c3)CC2)=NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 ZINC000057414484 569599761 /nfs/dbraw/zinc/59/97/61/569599761.db2.gz HZJOIYDUHNPBAX-XMMPIXPASA-N 1 2 480.565 2.615 50 0 JFAALO COC(=O)C1C(C[NH+]2CCN(c3cccc(C)c3)CC2)=NC(=O)N[C@@H]1c1cccc(OC)c1 ZINC000057414605 569599969 /nfs/dbraw/zinc/59/99/69/569599969.db2.gz NFZZDOFMQLIUDL-HSZRJFAPSA-N 1 2 450.539 2.607 50 0 JFAALO CCOC(=O)C1=C(C[N@@H+]2CCc3ccccc3C2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 ZINC000057414517 569600034 /nfs/dbraw/zinc/60/00/34/569600034.db2.gz DORFHXUWBDDEQM-HSZRJFAPSA-N 1 2 451.523 2.933 50 0 JFAALO CCOC(=O)C1=C(C[N@H+]2CCc3ccccc3C2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 ZINC000057414517 569600036 /nfs/dbraw/zinc/60/00/36/569600036.db2.gz DORFHXUWBDDEQM-HSZRJFAPSA-N 1 2 451.523 2.933 50 0 JFAALO CCOC(=O)C1C(C[N@@H+]2CCc3ccccc3C2)=NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 ZINC000057414517 569600038 /nfs/dbraw/zinc/60/00/38/569600038.db2.gz DORFHXUWBDDEQM-HSZRJFAPSA-N 1 2 451.523 2.933 50 0 JFAALO CCOC(=O)C1C(C[N@H+]2CCc3ccccc3C2)=NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 ZINC000057414517 569600039 /nfs/dbraw/zinc/60/00/39/569600039.db2.gz DORFHXUWBDDEQM-HSZRJFAPSA-N 1 2 451.523 2.933 50 0 JFAALO COc1ccc(-c2csc3nc(C)nc(N4CC[NH+]([C@@H]5CCS(=O)(=O)C5)CC4)c23)cc1OC ZINC000062264280 569610405 /nfs/dbraw/zinc/61/04/05/569610405.db2.gz SSPGRCIUGJJMEC-QGZVFWFLSA-N 1 2 488.635 2.993 50 0 JFAALO O=C(CCn1cnc2sc3c(c2c1=O)CCCC3)NCc1cccc(OCC[NH+]2CCOCC2)c1 ZINC000062566736 569611182 /nfs/dbraw/zinc/61/11/82/569611182.db2.gz DLMSSHXHXZBQLZ-UHFFFAOYSA-N 1 2 496.633 2.754 50 0 JFAALO O=C(N[C@@H]1CS(=O)(=O)C[C@@H]1[NH+]1CCCC1)c1ccc(COc2ccc(Br)cc2)o1 ZINC000062606683 569613033 /nfs/dbraw/zinc/61/30/33/569613033.db2.gz IGSRFMWFODJDPR-MSOLQXFVSA-N 1 2 483.384 2.612 50 0 JFAALO C[C@@](O)(C[NH+]1CCN(S(=O)(=O)c2cccc3nsnc32)CC1)c1cccc(C(F)(F)F)c1 ZINC000062620973 569613395 /nfs/dbraw/zinc/61/33/95/569613395.db2.gz CVZZMYVUBGOGON-LJQANCHMSA-N 1 2 486.541 2.924 50 0 JFAALO COc1ccc(NC(=O)C(=O)NC[C@@H](c2cccnc2)[NH+]2CCN(c3ccccc3)CC2)cc1OC ZINC000063541115 569615499 /nfs/dbraw/zinc/61/54/99/569615499.db2.gz IYZIHNPJQXESQQ-QHCPKHFHSA-N 1 2 489.576 2.717 50 0 JFAALO C[C@@H](OC[C@H](O)C[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc(Cl)cc1 ZINC000033014994 569618073 /nfs/dbraw/zinc/61/80/73/569618073.db2.gz NZUJNWIROWTAHF-YLJYHZDGSA-N 1 2 497.013 2.556 50 0 JFAALO CC[C@H](C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)n1c2ccccc2c2cnn(C)c(=O)c21 ZINC000064776123 569627870 /nfs/dbraw/zinc/62/78/70/569627870.db2.gz QBHSLIMLKROUOO-OAQYLSRUSA-N 1 2 487.560 2.912 50 0 JFAALO CC[NH+]1CCN(S(=O)(=O)c2cc(-c3nc(C)c(C(=O)N4CCC(C)CC4)s3)n(C)c2C)CC1 ZINC000065036234 569653232 /nfs/dbraw/zinc/65/32/32/569653232.db2.gz JQVCBXNUPOPNCD-UHFFFAOYSA-N 1 2 493.699 2.964 50 0 JFAALO O=C(CCc1nnc(-c2ccc(OCc3cccc(F)c3)cc2)[nH]c1=O)NCCC[NH+]1CCOCC1 ZINC000034763132 569658143 /nfs/dbraw/zinc/65/81/43/569658143.db2.gz VBFJKKCXXYHYOM-UHFFFAOYSA-N 1 2 495.555 2.733 50 0 JFAALO COc1cc(-c2nnc(CCC(=O)NCC[NH+](C)C)c(=O)[nH]2)ccc1OCc1cccc(F)c1 ZINC000034766632 569658570 /nfs/dbraw/zinc/65/85/70/569658570.db2.gz CEAHGNWRBLDFKU-UHFFFAOYSA-N 1 2 469.517 2.581 50 0 JFAALO O=C(NCC[NH+]1CCOCC1)c1nnc(N2CCN(c3cccc(Cl)c3)CC2)c2ccccc21 ZINC000034838676 569666733 /nfs/dbraw/zinc/66/67/33/569666733.db2.gz ORGUGGVDBOEPBT-UHFFFAOYSA-N 1 2 481.000 2.672 50 0 JFAALO O=C(CCC1CCN(c2cc(NC3CC3)[nH+]cn2)CC1)N1CCCN(c2ncccn2)CC1 ZINC000065274299 569670062 /nfs/dbraw/zinc/67/00/62/569670062.db2.gz LKBSVALZXJMVAK-UHFFFAOYSA-N 1 2 450.591 2.576 50 0 JFAALO O=C(CCC1CCN(c2cc(NC3CC3)nc[nH+]2)CC1)N1CCCN(c2ncccn2)CC1 ZINC000065274299 569670064 /nfs/dbraw/zinc/67/00/64/569670064.db2.gz LKBSVALZXJMVAK-UHFFFAOYSA-N 1 2 450.591 2.576 50 0 JFAALO CCOC(=O)C1=C(C[NH+]2CCC(C(=O)OCC)CC2)NC(=O)N[C@@H]1c1ccccc1OCC ZINC000067286811 569684057 /nfs/dbraw/zinc/68/40/57/569684057.db2.gz REGWRYUIPAORNT-OAQYLSRUSA-N 1 2 459.543 2.532 50 0 JFAALO CCOC(=O)C1C(C[N@H+]2CCC[C@H](C(=O)OCC)C2)=NC(=O)N[C@H]1c1ccc(OCC)cc1 ZINC000067287662 569684811 /nfs/dbraw/zinc/68/48/11/569684811.db2.gz CQYYRDHSQVXCHO-UWJYYQICSA-N 1 2 459.543 2.532 50 0 JFAALO CCOC(=O)C1C(C[N@@H+]2CCC[C@H](C(=O)OCC)C2)=NC(=O)N[C@H]1c1ccc(OCC)cc1 ZINC000067287662 569684812 /nfs/dbraw/zinc/68/48/12/569684812.db2.gz CQYYRDHSQVXCHO-UWJYYQICSA-N 1 2 459.543 2.532 50 0 JFAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1ccc(OCC)cc1 ZINC000067287662 569684813 /nfs/dbraw/zinc/68/48/13/569684813.db2.gz CQYYRDHSQVXCHO-UWJYYQICSA-N 1 2 459.543 2.532 50 0 JFAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1ccc(OCC)cc1 ZINC000067287662 569684814 /nfs/dbraw/zinc/68/48/14/569684814.db2.gz CQYYRDHSQVXCHO-UWJYYQICSA-N 1 2 459.543 2.532 50 0 JFAALO CCc1ccc([C@H]2NC(=O)N=C(CN3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2C(=O)OC)cc1 ZINC000067689658 569689982 /nfs/dbraw/zinc/68/99/82/569689982.db2.gz CJCWJTVLDRNWAF-RUZDIDTESA-N 1 2 492.576 2.577 50 0 JFAALO CCc1ccc([C@H]2NC(=O)NC(CN3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)=C2C(=O)OC)cc1 ZINC000067689658 569689983 /nfs/dbraw/zinc/68/99/83/569689983.db2.gz CJCWJTVLDRNWAF-RUZDIDTESA-N 1 2 492.576 2.577 50 0 JFAALO CN(Cc1[nH+]ccn1CC(F)(F)F)C(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)s1 ZINC000069515788 569693160 /nfs/dbraw/zinc/69/31/60/569693160.db2.gz VWQMCBFAQGQWSE-UHFFFAOYSA-N 1 2 464.535 2.883 50 0 JFAALO COc1ccc(CCN2C(=O)C[C@H](N3CC[NH+](C/C=C/c4ccccc4)CC3)C2=O)cc1OC ZINC000084459857 569709238 /nfs/dbraw/zinc/70/92/38/569709238.db2.gz MXSBDSMZTRWYLV-CJHOVAGGSA-N 1 2 463.578 2.705 50 0 JFAALO COc1ccc(CCN2C(=O)C[C@H]([NH+]3CCN(C/C=C/c4ccccc4)CC3)C2=O)cc1OC ZINC000084459857 569709239 /nfs/dbraw/zinc/70/92/39/569709239.db2.gz MXSBDSMZTRWYLV-CJHOVAGGSA-N 1 2 463.578 2.705 50 0 JFAALO O=C(C[C@H](Cn1cnnn1)c1ccc(Cl)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000095478884 569724456 /nfs/dbraw/zinc/72/44/56/569724456.db2.gz CBOFDNONVZVCGU-LJQANCHMSA-N 1 2 468.945 2.574 50 0 JFAALO CC(=O)c1ccc(N2CCN(CC(=O)N[C@@H](C)[C@H](c3ccccc3)[NH+]3CCOCC3)CC2)c(F)c1 ZINC000095961258 569731740 /nfs/dbraw/zinc/73/17/40/569731740.db2.gz XDCWOTWNDHKSOI-CCLHPLFOSA-N 1 2 482.600 2.729 50 0 JFAALO C[C@@]1(c2ccc(Cl)c(Cl)c2)NC(=O)N(CN2CC[NH+](CC(=O)N3CCCCCC3)CC2)C1=O ZINC000095963365 569731805 /nfs/dbraw/zinc/73/18/05/569731805.db2.gz RVLRMNVCCAPABW-QHCPKHFHSA-N 1 2 496.439 2.738 50 0 JFAALO COC(=O)c1ccc(CNC(=O)[C@H](C)[NH+]2CCN(Cc3nc(-c4ccc(C)cc4)no3)CC2)cc1 ZINC000096941322 569743997 /nfs/dbraw/zinc/74/39/97/569743997.db2.gz GQYJNHXGUJMWKQ-IBGZPJMESA-N 1 2 477.565 2.654 50 0 JFAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)NC(C)C)CC2)N(CC)C(=O)N[C@@H]1c1ccc(F)cc1 ZINC000035992903 569745149 /nfs/dbraw/zinc/74/51/49/569745149.db2.gz CNTZQUVAOOOIBZ-JOCHJYFZSA-N 1 2 489.592 2.855 50 0 JFAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)NC(C)C)CC2)N(CC)C(=O)N[C@@H]1c1ccc(F)cc1 ZINC000035992903 569745150 /nfs/dbraw/zinc/74/51/50/569745150.db2.gz CNTZQUVAOOOIBZ-JOCHJYFZSA-N 1 2 489.592 2.855 50 0 JFAALO CCNC(=O)N1CCC[N@H+](CC2=C(C(=O)OCC)[C@H](c3ccc(Cl)cc3)NC(=O)N2C)CC1 ZINC000036000161 569745452 /nfs/dbraw/zinc/74/54/52/569745452.db2.gz XXZXSGRYMTURSD-FQEVSTJZSA-N 1 2 477.993 2.591 50 0 JFAALO CCNC(=O)N1CCC[N@@H+](CC2=C(C(=O)OCC)[C@H](c3ccc(Cl)cc3)NC(=O)N2C)CC1 ZINC000036000161 569745453 /nfs/dbraw/zinc/74/54/53/569745453.db2.gz XXZXSGRYMTURSD-FQEVSTJZSA-N 1 2 477.993 2.591 50 0 JFAALO CCCNC(=O)N1CCC[N@H+](CC2=C(C(=O)OCC)[C@H](c3ccccc3C)NC(=O)N2C)CC1 ZINC000035993471 569745475 /nfs/dbraw/zinc/74/54/75/569745475.db2.gz NXVBILIBVOUROB-QFIPXVFZSA-N 1 2 471.602 2.636 50 0 JFAALO CCCNC(=O)N1CCC[N@@H+](CC2=C(C(=O)OCC)[C@H](c3ccccc3C)NC(=O)N2C)CC1 ZINC000035993471 569745476 /nfs/dbraw/zinc/74/54/76/569745476.db2.gz NXVBILIBVOUROB-QFIPXVFZSA-N 1 2 471.602 2.636 50 0 JFAALO CC[C@H](C)[C@H]1[NH2+]C2(CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)N(CCOC)C1=O ZINC000036029081 569751046 /nfs/dbraw/zinc/75/10/46/569751046.db2.gz NVSZOFBZWDCWKW-KBXCAEBGSA-N 1 2 478.442 2.967 50 0 JFAALO COCCN1C(=O)[C@H](CC(C)C)[NH2+]C12CCN(S(=O)(=O)c1ccc(Cl)c(Cl)c1)CC2 ZINC000036032815 569752270 /nfs/dbraw/zinc/75/22/70/569752270.db2.gz PRZYYRHYBUYAJF-SFHVURJKSA-N 1 2 478.442 2.967 50 0 JFAALO O=C(COc1ccc(Cl)cc1)N1CC[NH+]([C@H](C(=O)NC[C@@H]2CCCO2)C2CCCC2)CC1 ZINC000036253905 569758597 /nfs/dbraw/zinc/75/85/97/569758597.db2.gz PFESUQWEWUKEDC-GMAHTHKFSA-N 1 2 464.006 2.717 50 0 JFAALO COc1ccc(-c2nc(NCC[NH+]3CCOCC3)nc3nn(-c4ccc(F)cc4)c(N)c32)cc1OC ZINC000037358059 569783631 /nfs/dbraw/zinc/78/36/31/569783631.db2.gz GNSCTUBQYPATJI-UHFFFAOYSA-N 1 2 493.543 2.965 50 0 JFAALO COc1ccc([C@H](NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(C)(=O)=O)c2[nH+]ccn2C)cc1 ZINC000037458131 569791305 /nfs/dbraw/zinc/79/13/05/569791305.db2.gz PCRSMJDMNDNOQG-VFNWGFHPSA-N 1 2 454.552 2.659 50 0 JFAALO COc1cc2c(cc1OC)C[N@H+](Cc1coc(=O)c(C[NH+]3CCN(c4ccccn4)CC3)c1[O-])CC2 ZINC000101373959 569794938 /nfs/dbraw/zinc/79/49/38/569794938.db2.gz NMRNHFAYCMTURE-UHFFFAOYSA-N 1 2 492.576 2.638 50 0 JFAALO COc1cc2c(cc1OC)C[N@@H+](Cc1coc(=O)c(C[NH+]3CCN(c4ccccn4)CC3)c1[O-])CC2 ZINC000101373959 569794940 /nfs/dbraw/zinc/79/49/40/569794940.db2.gz NMRNHFAYCMTURE-UHFFFAOYSA-N 1 2 492.576 2.638 50 0 JFAALO C[C@@H](NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)NCc1ccc(Cn2cc[nH+]c2)cc1 ZINC000040049212 569814846 /nfs/dbraw/zinc/81/48/46/569814846.db2.gz IJPKWSGRNAVSKG-OAHLLOKOSA-N 1 2 466.485 2.933 50 0 JFAALO COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1NC(=O)C1(c2ccc(F)cc2)CCC1 ZINC000040050494 569815002 /nfs/dbraw/zinc/81/50/02/569815002.db2.gz QBPNQIDDGSPTJG-UHFFFAOYSA-N 1 2 461.559 2.831 50 0 JFAALO CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC[NH+]3CCOCC3)N2[C@@H]1c1cccs1 ZINC000102747035 569820091 /nfs/dbraw/zinc/82/00/91/569820091.db2.gz HSWGEMXDKWRTCZ-HXUWFJFHSA-N 1 2 476.624 2.725 50 0 JFAALO CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC[NH+]3CCOCC3)N2[C@H]1c1ccccc1F ZINC000102747056 569820200 /nfs/dbraw/zinc/82/02/00/569820200.db2.gz MZBOETCCYPFHAU-QFIPXVFZSA-N 1 2 488.585 2.802 50 0 JFAALO CCC1=C(C(=O)OC)[C@H](c2ccccc2C)N2C(CC(=O)NCC[NH+]3CCOCC3)=CSC2=N1 ZINC000102763311 569822465 /nfs/dbraw/zinc/82/24/65/569822465.db2.gz VPZNCEQIOWLSLV-QHCPKHFHSA-N 1 2 484.622 2.972 50 0 JFAALO CCC1=C(C(=O)OC)[C@@H](c2ccccc2C)N2C(CC(=O)NCC[NH+]3CCOCC3)=CSC2=N1 ZINC000102763312 569822550 /nfs/dbraw/zinc/82/25/50/569822550.db2.gz VPZNCEQIOWLSLV-HSZRJFAPSA-N 1 2 484.622 2.972 50 0 JFAALO CC[N@H+](CCCNC(=O)c1nc(Cn2nc(-c3ccccc3)ccc2=O)no1)c1ccccc1 ZINC000040455230 569829575 /nfs/dbraw/zinc/82/95/75/569829575.db2.gz LSJZKDBDANOCAU-UHFFFAOYSA-N 1 2 458.522 2.988 50 0 JFAALO CC[N@@H+](CCCNC(=O)c1nc(Cn2nc(-c3ccccc3)ccc2=O)no1)c1ccccc1 ZINC000040455230 569829576 /nfs/dbraw/zinc/82/95/76/569829576.db2.gz LSJZKDBDANOCAU-UHFFFAOYSA-N 1 2 458.522 2.988 50 0 JFAALO CC[C@H](C)NC(=O)COC(=O)c1cn(C2CC2)c2cc(N3CC[NH+](CC)CC3)c(F)cc2c1=O ZINC000051364301 569852209 /nfs/dbraw/zinc/85/22/09/569852209.db2.gz VCOBAGUETXATTC-INIZCTEOSA-N 1 2 472.561 2.689 50 0 JFAALO Cc1nc(SCC(=O)NC[C@@H]2C[N@H+](Cc3ccccc3)CCO2)n(C[C@H]2CCCO2)c1C ZINC000105702495 569853411 /nfs/dbraw/zinc/85/34/11/569853411.db2.gz POFLUMKCNNAFNA-FGZHOGPDSA-N 1 2 458.628 2.788 50 0 JFAALO Cc1nc(SCC(=O)NC[C@@H]2C[N@@H+](Cc3ccccc3)CCO2)n(C[C@H]2CCCO2)c1C ZINC000105702495 569853412 /nfs/dbraw/zinc/85/34/12/569853412.db2.gz POFLUMKCNNAFNA-FGZHOGPDSA-N 1 2 458.628 2.788 50 0 JFAALO O=C1Nc2ccc(Br)cc2[C@@]12[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000138641591 569866136 /nfs/dbraw/zinc/86/61/36/569866136.db2.gz QQGOJYFENLCKKY-KCXPTXFHSA-N 1 2 452.308 2.880 50 0 JFAALO O=C1Nc2ccc(Br)cc2[C@@]12[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000138641591 569866137 /nfs/dbraw/zinc/86/61/37/569866137.db2.gz QQGOJYFENLCKKY-KCXPTXFHSA-N 1 2 452.308 2.880 50 0 JFAALO COc1cc(C(=O)N(CC(C)C)C[C@@H]2C[N@H+](C[C@@H](O)COC(C)(C)C)CCO2)cc(OC)c1OC ZINC000169680460 569870531 /nfs/dbraw/zinc/87/05/31/569870531.db2.gz XQAGLLOSYFNWIV-RTWAWAEBSA-N 1 2 496.645 2.687 50 0 JFAALO COc1cc(C(=O)N(CC(C)C)C[C@@H]2C[N@@H+](C[C@@H](O)COC(C)(C)C)CCO2)cc(OC)c1OC ZINC000169680460 569870532 /nfs/dbraw/zinc/87/05/32/569870532.db2.gz XQAGLLOSYFNWIV-RTWAWAEBSA-N 1 2 496.645 2.687 50 0 JFAALO C[C@H]1CN(c2ccc(CNC(=O)C3=NN(c4ccccc4)[C@@H](C(=O)OC(C)(C)C)C3)c[nH+]2)CCO1 ZINC000221736078 569883785 /nfs/dbraw/zinc/88/37/85/569883785.db2.gz NQIZBUIHGQIORN-PGRDOPGGSA-N 1 2 479.581 2.900 50 0 JFAALO C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)C[N@@H+](Cc2cccs2)C[C@H]2CCCO2)C1=O ZINC000252458499 570081022 /nfs/dbraw/zinc/08/10/22/570081022.db2.gz MFTNZZOCCGSZIT-NTKDMRAZSA-N 1 2 470.595 2.704 50 0 JFAALO C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)C[N@H+](Cc2cccs2)C[C@H]2CCCO2)C1=O ZINC000252458499 570081023 /nfs/dbraw/zinc/08/10/23/570081023.db2.gz MFTNZZOCCGSZIT-NTKDMRAZSA-N 1 2 470.595 2.704 50 0 JFAALO COc1cccc(-n2c(O)c([C@@H]3c4c(cc5c(c4OC)OCO5)CC[N@H+]3C)c(=O)[nH]c2=S)c1 ZINC000001321472 194084740 /nfs/dbraw/zinc/08/47/40/194084740.db2.gz RMEMIVLPAKLYAY-SFHVURJKSA-N 1 2 469.519 2.550 50 0 biogenic JFAALO COc1cccc(-n2c(O)c([C@@H]3c4c(cc5c(c4OC)OCO5)CC[N@@H+]3C)c(=O)[nH]c2=S)c1 ZINC000001321472 194084743 /nfs/dbraw/zinc/08/47/43/194084743.db2.gz RMEMIVLPAKLYAY-SFHVURJKSA-N 1 2 469.519 2.550 50 0 biogenic JFAALO CC[N@H+](CCCNC(=O)CN(C)S(=O)(=O)c1cccc2nsnc21)c1cccc(C)c1 ZINC000004035233 194371415 /nfs/dbraw/zinc/37/14/15/194371415.db2.gz MIJKPODRPGHWAX-UHFFFAOYSA-N 1 2 461.613 2.653 50 0 JFAALO CC[N@@H+](CCCNC(=O)CN(C)S(=O)(=O)c1cccc2nsnc21)c1cccc(C)c1 ZINC000004035233 194371418 /nfs/dbraw/zinc/37/14/18/194371418.db2.gz MIJKPODRPGHWAX-UHFFFAOYSA-N 1 2 461.613 2.653 50 0 JFAALO C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CC[N@@H+](C)C4)cc2)C1 ZINC000004177715 194383044 /nfs/dbraw/zinc/38/30/44/194383044.db2.gz YTNLUWVYOJUYGW-HUUCEWRRSA-N 1 2 490.651 2.754 50 0 JFAALO C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CC[N@H+](C)C4)cc2)C1 ZINC000004177715 194383048 /nfs/dbraw/zinc/38/30/48/194383048.db2.gz YTNLUWVYOJUYGW-HUUCEWRRSA-N 1 2 490.651 2.754 50 0 JFAALO C[C@H](NC(=O)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009317677 194688694 /nfs/dbraw/zinc/68/86/94/194688694.db2.gz YSOHEJZAVVUORP-UWJYYQICSA-N 1 2 454.552 2.821 50 0 JFAALO Cn1cc[nH+]c1[C@H](NC(=O)c1cc(-c2ccccc2)nc2c(C(N)=O)ncn21)c1cccc(F)c1 ZINC000012601108 195046429 /nfs/dbraw/zinc/04/64/29/195046429.db2.gz NXTGALNNDCASNE-HXUWFJFHSA-N 1 2 469.480 2.887 50 0 JFAALO COc1ccccc1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)c1[nH+]ccn1C ZINC000012601950 195047296 /nfs/dbraw/zinc/04/72/96/195047296.db2.gz KGFPDJSMDKXGBU-QFIPXVFZSA-N 1 2 486.569 2.874 50 0 JFAALO Cn1cc[nH+]c1[C@@H](NC(=O)CNC(=O)c1ccc(N2CCCC2=O)cc1)c1ccc(Cl)cc1 ZINC000012603182 195048253 /nfs/dbraw/zinc/04/82/53/195048253.db2.gz YXIKVYSLTZIQMY-QFIPXVFZSA-N 1 2 465.941 2.836 50 0 JFAALO COc1cccc([C@H](NC(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)c2[nH+]ccn2C)c1 ZINC000012627273 195059843 /nfs/dbraw/zinc/05/98/43/195059843.db2.gz WCYKBACOLXCALZ-QFIPXVFZSA-N 1 2 486.569 2.874 50 0 JFAALO COc1ccccc1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)c1[nH+]ccn1C ZINC000012627399 195059920 /nfs/dbraw/zinc/05/99/20/195059920.db2.gz CXNOSYLQJZIQTJ-JOCHJYFZSA-N 1 2 468.579 2.735 50 0 JFAALO C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N[C@H](c3[nH+]ccn3C)c3ccccc3F)cc2)C[C@@H](C)O1 ZINC000012629477 195061819 /nfs/dbraw/zinc/06/18/19/195061819.db2.gz VMQWNVWOBXERIK-YVHKJVDXSA-N 1 2 486.569 2.877 50 0 JFAALO C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N[C@@H](c3[nH+]ccn3C)c3cccc(F)c3)cc2)C[C@H](C)O1 ZINC000012629747 195061939 /nfs/dbraw/zinc/06/19/39/195061939.db2.gz UVGVJDJXLMKSHT-HYFFOGBASA-N 1 2 486.569 2.877 50 0 JFAALO COc1ccc(NC(=O)C[N@@H+]2CCc3sccc3[C@@H]2C2CC2)cc1S(=O)(=O)N1CCOCC1 ZINC000012749161 195104332 /nfs/dbraw/zinc/10/43/32/195104332.db2.gz UHLFGYBMNFKALT-QHCPKHFHSA-N 1 2 491.635 2.726 50 0 JFAALO COc1ccc(NC(=O)C[N@H+]2CCc3sccc3[C@@H]2C2CC2)cc1S(=O)(=O)N1CCOCC1 ZINC000012749161 195104336 /nfs/dbraw/zinc/10/43/36/195104336.db2.gz UHLFGYBMNFKALT-QHCPKHFHSA-N 1 2 491.635 2.726 50 0 JFAALO O=C(CN1CCN(C(=O)C[N@@H+]2CCCC[C@H]2c2nc3ccccc3s2)CC1)N1CCCC1 ZINC000012749223 195104381 /nfs/dbraw/zinc/10/43/81/195104381.db2.gz MKRCSJWTGLTJCC-FQEVSTJZSA-N 1 2 455.628 2.590 50 0 JFAALO O=C(CN1CCN(C(=O)C[N@H+]2CCCC[C@H]2c2nc3ccccc3s2)CC1)N1CCCC1 ZINC000012749223 195104382 /nfs/dbraw/zinc/10/43/82/195104382.db2.gz MKRCSJWTGLTJCC-FQEVSTJZSA-N 1 2 455.628 2.590 50 0 JFAALO CC(C)[C@H](CNS(=O)(=O)c1cc(Br)ccc1Br)[NH+]1CCOCC1 ZINC000012771951 195118194 /nfs/dbraw/zinc/11/81/94/195118194.db2.gz NBLLBNQLRQLQFG-AWEZNQCLSA-N 1 2 470.227 2.847 50 0 JFAALO Cc1cc(C)c(S(=O)(=O)NCCC(=O)N2CCN(c3cc(C)[nH+]c(C(C)C)n3)CC2)c(C)c1 ZINC000012779741 195123476 /nfs/dbraw/zinc/12/34/76/195123476.db2.gz YLPPRPTZGIXFMG-UHFFFAOYSA-N 1 2 473.643 2.851 50 0 JFAALO O=C(COc1ccc(C(=O)NCC[NH+]2CCOCC2)cc1)Nc1cccc(C(F)(F)F)c1 ZINC000012872886 195164422 /nfs/dbraw/zinc/16/44/22/195164422.db2.gz PVDKJORBZYQNPL-UHFFFAOYSA-N 1 2 451.445 2.785 50 0 JFAALO COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@@H]3c1c(=O)[nH]c(=O)n(-c2ccc(C)c(Cl)c2)c1O ZINC000020611654 195185644 /nfs/dbraw/zinc/18/56/44/195185644.db2.gz TYJMOHXGNLCVJR-HXUWFJFHSA-N 1 2 452.898 2.918 50 0 biogenic JFAALO CC(=O)N1CC[NH+](C[C@H](O)COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2)CC1 ZINC000020678057 195203094 /nfs/dbraw/zinc/20/30/94/195203094.db2.gz POIDGLBSTHSDRW-NRFANRHFSA-N 1 2 450.535 2.596 50 0 JFAALO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N(CC)CC)cc2c1=O ZINC000020682454 195204438 /nfs/dbraw/zinc/20/44/38/195204438.db2.gz DMPPHJNGYBQWNH-SFHVURJKSA-N 1 2 476.643 2.943 50 0 JFAALO CC[C@H]1CCCC[N@H+]1CCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N(CC)CC)cc2c1=O ZINC000020682454 195204440 /nfs/dbraw/zinc/20/44/40/195204440.db2.gz DMPPHJNGYBQWNH-SFHVURJKSA-N 1 2 476.643 2.943 50 0 JFAALO Cc1c(C(=O)N2CC[NH+](C)CC2)sc2ncn(CC(=O)Nc3ccc(C)c(Cl)c3)c(=O)c12 ZINC000020757514 195216550 /nfs/dbraw/zinc/21/65/50/195216550.db2.gz IZHYXQRTHRKQLL-UHFFFAOYSA-N 1 2 473.986 2.755 50 0 JFAALO CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N2CC[NH+](Cc3cccc(OC)c3)CC2)c1=O ZINC000020782426 195225090 /nfs/dbraw/zinc/22/50/90/195225090.db2.gz PZHQFYCVCICSBU-UHFFFAOYSA-N 1 2 488.588 2.613 50 0 JFAALO Cc1cc(C(=O)NCc2nnc3n2CC[N@@H+](Cc2cc4c(cc2Cl)OCO4)CC3)c(C)o1 ZINC000020995498 195264280 /nfs/dbraw/zinc/26/42/80/195264280.db2.gz GTDJCELWOPCPQI-UHFFFAOYSA-N 1 2 457.918 2.858 50 0 JFAALO Cc1cc(C(=O)NCc2nnc3n2CC[N@H+](Cc2cc4c(cc2Cl)OCO4)CC3)c(C)o1 ZINC000020995498 195264283 /nfs/dbraw/zinc/26/42/83/195264283.db2.gz GTDJCELWOPCPQI-UHFFFAOYSA-N 1 2 457.918 2.858 50 0 JFAALO CC[N@H+](CCCNC(=O)[C@H]1CCCN(c2nnc(N3CCCC3=O)s2)C1)c1ccccc1 ZINC000021026760 195269114 /nfs/dbraw/zinc/26/91/14/195269114.db2.gz DTVLQYBFCGXIRD-SFHVURJKSA-N 1 2 456.616 2.914 50 0 JFAALO CC[N@@H+](CCCNC(=O)[C@H]1CCCN(c2nnc(N3CCCC3=O)s2)C1)c1ccccc1 ZINC000021026760 195269116 /nfs/dbraw/zinc/26/91/16/195269116.db2.gz DTVLQYBFCGXIRD-SFHVURJKSA-N 1 2 456.616 2.914 50 0 JFAALO CCOc1ccc([C@@H](CC(=O)NCC[NH+]2CCOCC2)N2Cc3ccccc3C2=O)cc1OC ZINC000021530674 195308827 /nfs/dbraw/zinc/30/88/27/195308827.db2.gz RKZJYUOVXUOVHW-JOCHJYFZSA-N 1 2 467.566 2.630 50 0 JFAALO CN1c2cc(C(=O)NCC[NH+]3CCN(c4ccccc4F)CC3)ccc2N2CCCC[C@H]2C1=O ZINC000021938669 195338038 /nfs/dbraw/zinc/33/80/38/195338038.db2.gz CZRDLQKNYDMJNI-QHCPKHFHSA-N 1 2 465.573 2.713 50 0 JFAALO O=C(NC[C@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1)C(=O)Nc1cc(F)ccc1F ZINC000058136458 195366036 /nfs/dbraw/zinc/36/60/36/195366036.db2.gz NCSITKVNKSTVKK-HSZRJFAPSA-N 1 2 465.504 2.978 50 0 JFAALO COc1ccccc1NC(=O)C(=O)NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000058136868 195366329 /nfs/dbraw/zinc/36/63/29/195366329.db2.gz AVARJPZOUYNPCE-QHCPKHFHSA-N 1 2 477.540 2.848 50 0 JFAALO Cc1cccc([C@H](CNC(=O)c2ccc(N3CCC[C@H](C(N)=O)C3)cc2)[NH+]2CCOCC2)c1 ZINC000058305412 195376755 /nfs/dbraw/zinc/37/67/55/195376755.db2.gz KRYSXTPSQDHNMX-UPVQGACJSA-N 1 2 450.583 2.500 50 0 JFAALO CCCCn1c(N)c(NCCC(C)C)c(=O)n(C[NH+]2CCC(C(=O)Nc3ccc(C)cn3)CC2)c1=O ZINC000062626252 195428375 /nfs/dbraw/zinc/42/83/75/195428375.db2.gz SWLKFNVUGHEYMA-UHFFFAOYSA-N 1 2 499.660 2.862 50 0 JFAALO CC(=O)c1ccc(N2CCN(CC(=O)N[C@H](C)[C@@H](c3ccccc3)[NH+]3CCOCC3)CC2)c(F)c1 ZINC000095961257 129951539 /nfs/dbraw/zinc/95/15/39/129951539.db2.gz XDCWOTWNDHKSOI-HRFSGMKKSA-N 1 2 482.600 2.729 50 0 JFAALO COc1cc(C(=O)N2CC[NH+](C[C@@H]3CN(Cc4cccc(F)c4)CCO3)CC2)cc(OC)c1OC ZINC000096497203 130107245 /nfs/dbraw/zinc/10/72/45/130107245.db2.gz RRHFTDDXOOWFAG-JOCHJYFZSA-N 1 2 487.572 2.510 50 0 JFAALO CC(C)CCNC(=O)c1cn(CC(C)C)cc(C(=O)NCCc2cn3ccccc3[nH+]2)c1=O ZINC000014987252 519662540 /nfs/dbraw/zinc/66/25/40/519662540.db2.gz VUZDTGIOHYQOAO-UHFFFAOYSA-N 1 2 451.571 2.900 50 0 JFAALO CCOC[C@@H](O)C[N@@H+](Cc1ccccc1)Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1 ZINC000036206653 520093669 /nfs/dbraw/zinc/09/36/69/520093669.db2.gz HSCHLZGRZLRUPD-KRWDZBQOSA-N 1 2 459.568 2.869 50 0 JFAALO CCOC[C@@H](O)C[N@H+](Cc1ccccc1)Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1 ZINC000036206653 520093680 /nfs/dbraw/zinc/09/36/80/520093680.db2.gz HSCHLZGRZLRUPD-KRWDZBQOSA-N 1 2 459.568 2.869 50 0 JFAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)CC)CC2)N(C)C(=O)N[C@H]1c1ccc(Cl)cc1 ZINC000036000034 520511796 /nfs/dbraw/zinc/51/17/96/520511796.db2.gz RCWBAJQBXVJYOW-NRFANRHFSA-N 1 2 462.978 2.798 50 0 JFAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)CC)CC2)N(C)C(=O)N[C@H]1c1ccc(Cl)cc1 ZINC000036000034 520511799 /nfs/dbraw/zinc/51/17/99/520511799.db2.gz RCWBAJQBXVJYOW-NRFANRHFSA-N 1 2 462.978 2.798 50 0 JFAALO CCOC(=O)N1CC[NH+](Cc2ccc(OC[C@H]3CCCN(C(=O)c4cnsn4)C3)cc2)CC1 ZINC000020455884 520955818 /nfs/dbraw/zinc/95/58/18/520955818.db2.gz FWHBNTDKZBIBAX-IBGZPJMESA-N 1 2 473.599 2.743 50 0 JFAALO CCOc1ccccc1C[N@@H+]1C[C@@H](n2cc(C(=O)OC)nn2)C[C@H]1C(=O)NCc1ccc(OC)cc1 ZINC000012455133 521486435 /nfs/dbraw/zinc/48/64/35/521486435.db2.gz YRFTZLPCTRZBQF-REWPJTCUSA-N 1 2 493.564 2.604 50 0 JFAALO CCOc1ccccc1C[N@H+]1C[C@@H](n2cc(C(=O)OC)nn2)C[C@H]1C(=O)NCc1ccc(OC)cc1 ZINC000012455133 521486442 /nfs/dbraw/zinc/48/64/42/521486442.db2.gz YRFTZLPCTRZBQF-REWPJTCUSA-N 1 2 493.564 2.604 50 0 JFAALO CCCn1c2ccc(S(=O)(=O)N(C)C)cc2nc1C[N@@H+]1CCC[C@H]1CN1C[C@@H](C)O[C@@H](C)C1 ZINC000048263708 521636831 /nfs/dbraw/zinc/63/68/31/521636831.db2.gz YXHWKPYAVWPRED-ZCNNSNEGSA-N 1 2 477.675 2.770 50 0 JFAALO CCCn1c2ccc(S(=O)(=O)N(C)C)cc2nc1C[N@H+]1CCC[C@H]1CN1C[C@@H](C)O[C@@H](C)C1 ZINC000048263708 521636836 /nfs/dbraw/zinc/63/68/36/521636836.db2.gz YXHWKPYAVWPRED-ZCNNSNEGSA-N 1 2 477.675 2.770 50 0 JFAALO CC[NH+]1CCN(C(=O)c2cn(Cc3ccccn3)cc(C(=O)NC3CCCCCCC3)c2=O)CC1 ZINC000014995259 521670925 /nfs/dbraw/zinc/67/09/25/521670925.db2.gz HUJHKIKDXVHOAK-UHFFFAOYSA-N 1 2 479.625 2.912 50 0 JFAALO COCCn1c(C)cc(O)c([C@@H](c2ccccn2)[NH+]2CCN(c3ccccc3F)CC2)c1=O ZINC000022697840 522064881 /nfs/dbraw/zinc/06/48/81/522064881.db2.gz PDGQYFSVQYRFRT-XMMPIXPASA-N 1 2 452.530 2.954 50 0 JFAALO COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCc3cccc(C(F)(F)F)c3)[N@H+](Cc3ccoc3)C2)nn1 ZINC000014982650 522328937 /nfs/dbraw/zinc/32/89/37/522328937.db2.gz PUONCASYVCQZLK-MJGOQNOKSA-N 1 2 477.443 2.809 50 0 JFAALO COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCc3cccc(C(F)(F)F)c3)[N@@H+](Cc3ccoc3)C2)nn1 ZINC000014982650 522328948 /nfs/dbraw/zinc/32/89/48/522328948.db2.gz PUONCASYVCQZLK-MJGOQNOKSA-N 1 2 477.443 2.809 50 0 JFAALO COCCC[N@@H+](Cc1nc2sc(C(=O)OC(C)C)c(C)c2c(=O)[nH]1)C[C@@H](O)COCC(C)C ZINC000036206869 523269383 /nfs/dbraw/zinc/26/93/83/523269383.db2.gz WHQHJKRMDDRILQ-QGZVFWFLSA-N 1 2 483.631 2.730 50 0 JFAALO COCCC[N@H+](Cc1nc2sc(C(=O)OC(C)C)c(C)c2c(=O)[nH]1)C[C@@H](O)COCC(C)C ZINC000036206869 523269394 /nfs/dbraw/zinc/26/93/94/523269394.db2.gz WHQHJKRMDDRILQ-QGZVFWFLSA-N 1 2 483.631 2.730 50 0 JFAALO COC(=O)C[C@H]([NH2+]C1CCN(c2ccc(NC(=O)c3ccc(OC)cc3)cc2)CC1)C(=O)OC ZINC000020389105 523339050 /nfs/dbraw/zinc/33/90/50/523339050.db2.gz TVUGJKWUUNDNEF-QFIPXVFZSA-N 1 2 469.538 2.611 50 0 JFAALO COc1ccc(C[N@H+]2CC(=O)N(CCCN3CCCC3=O)C[C@@H](OCc3ccccc3)C2)c(OC)c1 ZINC000014746846 524023089 /nfs/dbraw/zinc/02/30/89/524023089.db2.gz UYGPRKZPVRCCOH-VWLOTQADSA-N 1 2 495.620 2.946 50 0 JFAALO COc1ccc(C[N@@H+]2CC(=O)N(CCCN3CCCC3=O)C[C@@H](OCc3ccccc3)C2)c(OC)c1 ZINC000014746846 524023092 /nfs/dbraw/zinc/02/30/92/524023092.db2.gz UYGPRKZPVRCCOH-VWLOTQADSA-N 1 2 495.620 2.946 50 0 JFAALO COC(=O)c1[nH]c2cccc(C)c2c1NC(=O)CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020463318 524023782 /nfs/dbraw/zinc/02/37/82/524023782.db2.gz UFQVDWBPQKJDPQ-UHFFFAOYSA-N 1 2 464.522 2.748 50 0 JFAALO COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CN1CC[NH+](Cc2ccc3c(c2)COC3)CC1 ZINC000020391053 524024155 /nfs/dbraw/zinc/02/41/55/524024155.db2.gz KJUUIDLFAVATKO-UHFFFAOYSA-N 1 2 478.549 2.750 50 0 JFAALO Cc1cccc(-c2nc(C[NH+]3CCC(C(=O)Nc4ccc(S(N)(=O)=O)cc4)CC3)no2)c1 ZINC000033327682 524118599 /nfs/dbraw/zinc/11/85/99/524118599.db2.gz VRFBCPQYYSHZBF-UHFFFAOYSA-N 1 2 455.540 2.543 50 0 JFAALO COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)N1CC[NH+](Cc2ccccc2F)CC1 ZINC000015441882 524222550 /nfs/dbraw/zinc/22/25/50/524222550.db2.gz DMOIEXYOCIGTHW-UHFFFAOYSA-N 1 2 462.953 2.702 50 0 JFAALO Cc1cc(C)c(S(=O)(=O)Nc2ccc(C3(C(=O)NCC[NH+]4CCOCC4)CC3)cc2)cc1C ZINC000033115504 524324123 /nfs/dbraw/zinc/32/41/23/524324123.db2.gz MFUSWCBAQCMDLO-UHFFFAOYSA-N 1 2 471.623 2.893 50 0 JFAALO Cc1cccc(N2CCN(C(=O)CN3CC[NH+](CCOc4ccc(Cl)cc4)CC3)CC2)c1 ZINC000022818127 524546056 /nfs/dbraw/zinc/54/60/56/524546056.db2.gz MKXUSCKGNHHNCU-UHFFFAOYSA-N 1 2 457.018 2.994 50 0 JFAALO COc1ccc(NC(=O)N2CC[NH+]([C@@H](C(=O)NCCCN3CCCC3=O)C3CCCC3)CC2)cc1 ZINC000036311009 524548000 /nfs/dbraw/zinc/54/80/00/524548000.db2.gz KQCRUSYXKJMTHV-XMMPIXPASA-N 1 2 485.629 2.532 50 0 JFAALO C[C@H](NC(=O)C(=O)NCc1ccccn1)[C@@H](c1cccs1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000020289072 524885971 /nfs/dbraw/zinc/88/59/71/524885971.db2.gz KYOWESIPQCCOLC-MBSDFSHPSA-N 1 2 481.597 2.967 50 0 JFAALO COc1cn(CC(=O)Nc2ccc3c(c2)OCO3)c(C[NH+]2CCN(c3ccccc3)CC2)cc1=O ZINC000022698664 524887485 /nfs/dbraw/zinc/88/74/85/524887485.db2.gz OOUFLYOLXBQELI-UHFFFAOYSA-N 1 2 476.533 2.547 50 0 JFAALO COc1ccc(OC)c([C@H]2CCCN2C(=O)C[NH+]2CCN(CC(=O)Nc3cccc(F)c3)CC2)c1 ZINC000022786020 524912221 /nfs/dbraw/zinc/91/22/21/524912221.db2.gz FVGCEPWBGFANLA-HSZRJFAPSA-N 1 2 484.572 2.763 50 0 JFAALO COc1ccc2cc(CN(C)C(=O)C[NH+]3CCN(Cc4cc(=O)n5ccsc5n4)CC3)ccc2c1 ZINC000022801901 525625182 /nfs/dbraw/zinc/62/51/82/525625182.db2.gz KHRCBMVKQVJJBW-UHFFFAOYSA-N 1 2 491.617 2.694 50 0 JFAALO Cc1ccc(-c2cc(C(=O)N3CCN(c4cccc[nH+]4)CC3)nn2[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000033325587 525720917 /nfs/dbraw/zinc/72/09/17/525720917.db2.gz MHXJIPJCERAXEL-HXUWFJFHSA-N 1 2 465.579 2.576 50 0 JFAALO O=C(COCc1nnc(C(=O)Nc2cccc(Cl)c2)s1)N1CCN(c2cccc[nH+]2)CC1 ZINC000033256921 526941761 /nfs/dbraw/zinc/94/17/61/526941761.db2.gz NFWFDRVCZNIOGN-UHFFFAOYSA-N 1 2 472.958 2.704 50 0 JFAALO NC(=O)[C@@H]1CCCCN1C(=O)CN1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022787188 526959521 /nfs/dbraw/zinc/95/95/21/526959521.db2.gz JQUFKUPCMLSJDL-QFIPXVFZSA-N 1 2 456.537 2.538 50 0 JFAALO O=C1C[C@H]([NH+]2CCC(O)(c3ccc(Br)cc3)CC2)C(=O)N1c1ccc2c(c1)OCO2 ZINC000009906770 527027118 /nfs/dbraw/zinc/02/71/18/527027118.db2.gz JJYZIWFHTNPKMP-KRWDZBQOSA-N 1 2 473.323 2.793 50 0 JFAALO O=C(CSc1nc(CC(=O)NCC[NH+]2CCOCC2)cs1)Nc1ccc(Cl)cc1 ZINC000022735436 527054525 /nfs/dbraw/zinc/05/45/25/527054525.db2.gz YALMRHICGRQWGY-UHFFFAOYSA-N 1 2 455.005 2.518 50 0 JFAALO O=C(CSc1nc2ccccc2c(=O)n1CCC[NH+]1CCOCC1)Nc1ccc2c(c1)OCCO2 ZINC000021751395 527060639 /nfs/dbraw/zinc/06/06/39/527060639.db2.gz FRLQOPAEUHVYOC-UHFFFAOYSA-N 1 2 496.589 2.621 50 0 JFAALO O=C(Nc1ccc(C(=O)NCC[NH+]2CCOCC2)cc1)c1nnc(COc2ccc(F)cc2)s1 ZINC000033032321 527162234 /nfs/dbraw/zinc/16/22/34/527162234.db2.gz PENWKTPJMJQLAU-UHFFFAOYSA-N 1 2 485.541 2.571 50 0 JFAALO Cc1ccc(S(=O)(=O)N2CCN(C(=O)C[N@@H+](C)Cc3ccc(Cl)s3)CC2)c(C)c1 ZINC000008753955 554655658 /nfs/dbraw/zinc/65/56/58/554655658.db2.gz IARJPQYYXJMDJZ-UHFFFAOYSA-N 1 2 456.033 2.983 50 0 JFAALO Cc1ccc(S(=O)(=O)N2CCN(C(=O)C[N@H+](C)Cc3ccc(Cl)s3)CC2)c(C)c1 ZINC000008753955 554655661 /nfs/dbraw/zinc/65/56/61/554655661.db2.gz IARJPQYYXJMDJZ-UHFFFAOYSA-N 1 2 456.033 2.983 50 0 JFAALO Cc1c2cnn(CC(=O)N3CCN(c4cccc[nH+]4)CC3)c(=O)c2c(C)n1Cc1ccc(C)cc1 ZINC000008965405 554839957 /nfs/dbraw/zinc/83/99/57/554839957.db2.gz LBJJONQZNHXRJS-UHFFFAOYSA-N 1 2 470.577 2.915 50 0 JFAALO C[C@@H]1c2cc3c(cc2C2(CCCC2)C[N@H+]1CC(=O)Nc1cccc(S(N)(=O)=O)c1)OCCO3 ZINC000008988690 554851213 /nfs/dbraw/zinc/85/12/13/554851213.db2.gz VVZSXBAQKQRWJL-MRXNPFEDSA-N 1 2 471.579 2.932 50 0 JFAALO C[C@@H]1c2cc3c(cc2C2(CCCC2)C[N@@H+]1CC(=O)Nc1cccc(S(N)(=O)=O)c1)OCCO3 ZINC000008988690 554851216 /nfs/dbraw/zinc/85/12/16/554851216.db2.gz VVZSXBAQKQRWJL-MRXNPFEDSA-N 1 2 471.579 2.932 50 0 JFAALO CCOC(=O)C1CC[NH+](CC(=O)Nc2c3cc(Br)ccc3[nH]c2C(=O)OC)CC1 ZINC000009057565 554876736 /nfs/dbraw/zinc/87/67/36/554876736.db2.gz PBXVTPGBHVMHIA-UHFFFAOYSA-N 1 2 466.332 2.931 50 0 JFAALO Cc1nc2sccn2c(=O)c1S(=O)(=O)NCC1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000009116897 554905515 /nfs/dbraw/zinc/90/55/15/554905515.db2.gz JCKIDSNEDCSEDB-UHFFFAOYSA-N 1 2 467.016 2.908 50 0 JFAALO Cn1cc[nH+]c1[C@H](NC(=O)COC(=O)c1cc(I)ccc1N)c1ccccc1 ZINC000009219781 554988533 /nfs/dbraw/zinc/98/85/33/554988533.db2.gz PTSDNWRRXJIKLI-GOSISDBHSA-N 1 2 490.301 2.670 50 0 JFAALO Cn1cc[nH+]c1[C@@H](NC(=O)COC(=O)c1cc(I)ccc1N)c1ccccc1 ZINC000009219783 554988738 /nfs/dbraw/zinc/98/87/38/554988738.db2.gz PTSDNWRRXJIKLI-SFHVURJKSA-N 1 2 490.301 2.670 50 0 JFAALO CC1CCC2(CC1)NC(=O)N(NC(=O)C[N@@H+]1CCC[C@@H]1c1ccc3c(c1)OCCCO3)C2=O ZINC000009253442 555028566 /nfs/dbraw/zinc/02/85/66/555028566.db2.gz DZNJQJPLEIGUJG-COYKAVQBSA-N 1 2 456.543 2.517 50 0 JFAALO CC1CCC2(CC1)NC(=O)N(NC(=O)C[N@H+]1CCC[C@@H]1c1ccc3c(c1)OCCCO3)C2=O ZINC000009253442 555028570 /nfs/dbraw/zinc/02/85/70/555028570.db2.gz DZNJQJPLEIGUJG-COYKAVQBSA-N 1 2 456.543 2.517 50 0 JFAALO C[C@@H](NC(=O)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009317685 555092706 /nfs/dbraw/zinc/09/27/06/555092706.db2.gz YSOHEJZAVVUORP-UTKZUKDTSA-N 1 2 454.552 2.821 50 0 JFAALO COc1cc2c(cc1OC)[C@H](c1c(=O)[nH]c(=O)n(-c3cccc(C(F)(F)F)c3)c1O)[NH2+]CC2 ZINC000009330779 555100883 /nfs/dbraw/zinc/10/08/83/555100883.db2.gz RCKCTAIGEUHILJ-GOSISDBHSA-N 1 2 463.412 2.503 50 0 JFAALO CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C[N@@H+]1CCC[C@@H]1c1cccn1C ZINC000009377938 555139742 /nfs/dbraw/zinc/13/97/42/555139742.db2.gz SGKPKYOXWYQQMX-JOCHJYFZSA-N 1 2 490.626 2.609 50 0 JFAALO CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C[N@H+]1CCC[C@@H]1c1cccn1C ZINC000009377938 555139744 /nfs/dbraw/zinc/13/97/44/555139744.db2.gz SGKPKYOXWYQQMX-JOCHJYFZSA-N 1 2 490.626 2.609 50 0 JFAALO Cc1ccc(NC(=O)[C@H](C)[NH+]2CCC(C(=O)c3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1 ZINC000009389986 555150633 /nfs/dbraw/zinc/15/06/33/555150633.db2.gz UWBPRWWRHMMIKX-FQEVSTJZSA-N 1 2 499.633 2.938 50 0 JFAALO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(Cl)c3)CC2)=[NH+][C@H]1c1ccccc1OC ZINC000009422813 555187968 /nfs/dbraw/zinc/18/79/68/555187968.db2.gz RXKKMOWJCICBBT-SFTDATJTSA-N 1 2 470.957 2.877 50 0 JFAALO C[C@@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009442249 555214052 /nfs/dbraw/zinc/21/40/52/555214052.db2.gz YNNPKXRUEFYKPM-LJQANCHMSA-N 1 2 468.579 2.703 50 0 JFAALO C[C@@H](NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009466649 555242644 /nfs/dbraw/zinc/24/26/44/555242644.db2.gz IGNUYRAASLFOKW-QGZVFWFLSA-N 1 2 460.581 2.696 50 0 JFAALO Cc1cc(N2CCN(C(=O)c3ccc(Cl)c(S(=O)(=O)NC4CC4)c3)CC2)nc(C(C)C)[nH+]1 ZINC000009499362 555284085 /nfs/dbraw/zinc/28/40/85/555284085.db2.gz BVSHQGCLEPWWTO-UHFFFAOYSA-N 1 2 478.018 2.965 50 0 JFAALO O=C(CSc1nnc(C[NH+]2CCCC2)n1Cc1ccccc1)Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000009535983 555329670 /nfs/dbraw/zinc/32/96/70/555329670.db2.gz QDUKHXRBEKITLT-UHFFFAOYSA-N 1 2 463.567 2.823 50 0 JFAALO CCC(=O)N1CCc2cc(S(=O)(=O)NCCC[NH+]3CCN(c4ccccc4F)CC3)ccc21 ZINC000009561639 555360319 /nfs/dbraw/zinc/36/03/19/555360319.db2.gz KELRQGLMISSTGO-UHFFFAOYSA-N 1 2 474.602 2.615 50 0 JFAALO O=C(C[NH+]1CCC(C(=O)N2CCCCCC2)CC1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000013163768 555362469 /nfs/dbraw/zinc/36/24/69/555362469.db2.gz FEMRZVPWQJUGRL-UHFFFAOYSA-N 1 2 476.643 2.524 50 0 JFAALO C[C@H]1c2cccn2CC[N@H+]1CC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000013164491 555365060 /nfs/dbraw/zinc/36/50/60/555365060.db2.gz MADPCMSVHXHIQQ-IBGZPJMESA-N 1 2 452.580 2.551 50 0 JFAALO C[C@H]1c2cccn2CC[N@@H+]1CC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000013164491 555365065 /nfs/dbraw/zinc/36/50/65/555365065.db2.gz MADPCMSVHXHIQQ-IBGZPJMESA-N 1 2 452.580 2.551 50 0 JFAALO Cc1ccc(-n2nnnc2SCC(=O)N2CC[NH+](CCOc3ccccc3)CC2)cc1C ZINC000013164704 555366140 /nfs/dbraw/zinc/36/61/40/555366140.db2.gz DICCTGWZIFVJHY-UHFFFAOYSA-N 1 2 452.584 2.594 50 0 JFAALO CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCCCn2cc[nH+]c2)C1 ZINC000009667789 555381406 /nfs/dbraw/zinc/38/14/06/555381406.db2.gz YYYURTHGOXEYFV-MRXNPFEDSA-N 1 2 454.980 2.542 50 0 JFAALO CCn1c(C[N@H+](CC)CC(=O)NCc2ccc(F)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000009713991 555442000 /nfs/dbraw/zinc/44/20/00/555442000.db2.gz TVCWCJPDAAPWNS-UHFFFAOYSA-N 1 2 475.590 2.584 50 0 JFAALO CCn1c(C[N@@H+](CC)CC(=O)NCc2ccc(F)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000009713991 555442002 /nfs/dbraw/zinc/44/20/02/555442002.db2.gz TVCWCJPDAAPWNS-UHFFFAOYSA-N 1 2 475.590 2.584 50 0 JFAALO C[N@@H+]1CCc2c(sc(NC(=O)c3cccc(NS(=O)(=O)c4ccccc4)c3)c2C(N)=O)C1 ZINC000009714753 555444693 /nfs/dbraw/zinc/44/46/93/555444693.db2.gz NJHMHEAZAFJQSK-UHFFFAOYSA-N 1 2 470.576 2.888 50 0 JFAALO C[N@H+]1CCc2c(sc(NC(=O)c3cccc(NS(=O)(=O)c4ccccc4)c3)c2C(N)=O)C1 ZINC000009714753 555444697 /nfs/dbraw/zinc/44/46/97/555444697.db2.gz NJHMHEAZAFJQSK-UHFFFAOYSA-N 1 2 470.576 2.888 50 0 JFAALO COc1ccc(NC(=S)N(CC[NH+]2CCOCC2)C2CCN(C(C)=O)CC2)cc1Cl ZINC000013543542 555489506 /nfs/dbraw/zinc/48/95/06/555489506.db2.gz HBBLCMGDKJSCMF-UHFFFAOYSA-N 1 2 455.024 2.691 50 0 JFAALO CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCCn3cc[nH+]c3)C2)cc1Cl ZINC000013567129 555504244 /nfs/dbraw/zinc/50/42/44/555504244.db2.gz UIJDXYXBJXKLEM-INIZCTEOSA-N 1 2 454.980 2.542 50 0 JFAALO C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)C[NH+]2CCC(c3nc4ccccc4s3)CC2)C1=O ZINC000009789211 555507606 /nfs/dbraw/zinc/50/76/06/555507606.db2.gz DURNKTZDZOBMSU-DEOSSOPVSA-N 1 2 463.563 2.974 50 0 JFAALO O=C1Nc2ccc(Br)cc2[C@]12[C@@H]1C(=O)N(CCc3ccccc3)C(=O)[C@@H]1[C@H]1CCC[N@@H+]12 ZINC000013574656 555513076 /nfs/dbraw/zinc/51/30/76/555513076.db2.gz YTUIYBXIVNHRGJ-FDGPYGQJSA-N 1 2 480.362 2.918 50 0 JFAALO O=C1Nc2ccc(Br)cc2[C@]12[C@@H]1C(=O)N(CCc3ccccc3)C(=O)[C@@H]1[C@H]1CCC[N@H+]12 ZINC000013574656 555513079 /nfs/dbraw/zinc/51/30/79/555513079.db2.gz YTUIYBXIVNHRGJ-FDGPYGQJSA-N 1 2 480.362 2.918 50 0 JFAALO CCn1c(-c2ccccc2F)nc2cc(NC(C)=O)cc(C(=O)NCC[NH+]3CCOCC3)c21 ZINC000019865708 555521178 /nfs/dbraw/zinc/52/11/78/555521178.db2.gz JGIBMRXRBAZSJZ-UHFFFAOYSA-N 1 2 453.518 2.883 50 0 JFAALO COc1ccccc1[C@@H]1C[C@H](C(F)(F)F)n2ncc(C(=O)NCC[NH+]3CCOCC3)c2N1 ZINC000019894429 555532139 /nfs/dbraw/zinc/53/21/39/555532139.db2.gz IPWIZRMRZOTCKV-FUHWJXTLSA-N 1 2 453.465 2.614 50 0 JFAALO CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000019899320 555535104 /nfs/dbraw/zinc/53/51/04/555535104.db2.gz HHHAMBOQBGNAAF-UHFFFAOYSA-N 1 2 487.622 2.769 50 0 JFAALO Cc1ccc(C(=O)Nc2ccc(I)cc2C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000019908573 555536445 /nfs/dbraw/zinc/53/64/45/555536445.db2.gz WCHBOCFJKNZKIX-UHFFFAOYSA-N 1 2 493.345 2.914 50 0 JFAALO O=C(CNC(=S)N(CCC[NH+]1CCOCC1)Cc1cccs1)NCc1ccc(F)cc1 ZINC000020107536 555641118 /nfs/dbraw/zinc/64/11/18/555641118.db2.gz ZJOSALVJCDKKLJ-UHFFFAOYSA-N 1 2 464.632 2.602 50 0 JFAALO O=C(COc1ccc2ccccc2c1)Nc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1 ZINC000014021366 555673034 /nfs/dbraw/zinc/67/30/34/555673034.db2.gz VOKFOMVXEQZDSJ-UHFFFAOYSA-N 1 2 483.590 2.858 50 0 JFAALO CCOc1cc2c(cc1OCC)[C@H]1[C@@H](C(=O)NCC[NH+]3CCOCC3)c3ccccc3C(=O)N1CC2 ZINC000020155359 555675711 /nfs/dbraw/zinc/67/57/11/555675711.db2.gz LGWDTBCYTAVJPI-UIOOFZCWSA-N 1 2 493.604 2.769 50 0 JFAALO Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1nc(C[NH+]2CCCCC2)cs1 ZINC000014083451 555682306 /nfs/dbraw/zinc/68/23/06/555682306.db2.gz XFQZQQGZSQZCJP-UHFFFAOYSA-N 1 2 464.613 2.711 50 0 JFAALO COC(=O)c1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020219661 555715227 /nfs/dbraw/zinc/71/52/27/555715227.db2.gz RUDCAABJKWXMEH-JOCHJYFZSA-N 1 2 462.502 2.847 50 0 JFAALO C[C@@H](OC[C@H](O)C[NH+]1CCN(S(=O)(=O)c2cccc(F)c2)CC1)c1ccc(Cl)cc1 ZINC000014200868 555732491 /nfs/dbraw/zinc/73/24/91/555732491.db2.gz ZDYHUAWDWKAAFB-OXQOHEQNSA-N 1 2 456.967 2.924 50 0 JFAALO CCOC(=O)c1ccc(S(=O)(=O)N[C@H](c2[nH+]ccn2C)c2cc(OC)cc(OC)c2)cc1 ZINC000010747846 555737752 /nfs/dbraw/zinc/73/77/52/555737752.db2.gz ZLQXYFAVSQSZJT-FQEVSTJZSA-N 1 2 459.524 2.682 50 0 JFAALO C[C@H](NC(=O)C(=O)NCc1cccnc1)[C@H](c1cccs1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000020289079 555759589 /nfs/dbraw/zinc/75/95/89/555759589.db2.gz OXAZEQNCEUDROZ-FDDCHVKYSA-N 1 2 481.597 2.967 50 0 JFAALO Cc1c(C(N)=O)sc(NC(=O)CN2CC[NH+](Cc3cccc(F)c3)CC2)c1C(=O)OC(C)C ZINC000020294975 555763265 /nfs/dbraw/zinc/76/32/65/555763265.db2.gz WJSJPIRAOQKOGI-UHFFFAOYSA-N 1 2 476.574 2.616 50 0 JFAALO C[C@H](c1ccc(F)cc1)N(C)C(=O)C[N@@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000011498482 555784527 /nfs/dbraw/zinc/78/45/27/555784527.db2.gz RXLNMJDUHAZJMP-QGZVFWFLSA-N 1 2 451.539 2.881 50 0 JFAALO C[C@H](c1ccc(F)cc1)N(C)C(=O)C[N@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000011498482 555784530 /nfs/dbraw/zinc/78/45/30/555784530.db2.gz RXLNMJDUHAZJMP-QGZVFWFLSA-N 1 2 451.539 2.881 50 0 JFAALO COc1ccc(C(=O)NCCn2ncc3c2nc[nH+]c3N2CCN(c3ccccc3)CC2)cc1OC ZINC000011665968 555795585 /nfs/dbraw/zinc/79/55/85/555795585.db2.gz DPWBTRBZBIXCFA-UHFFFAOYSA-N 1 2 487.564 2.600 50 0 JFAALO Cc1nc(C)c(C(=O)NCCn2ncc3c2nc[nH+]c3N2CCN(c3ccc(F)cc3)CC2)s1 ZINC000011666067 555795936 /nfs/dbraw/zinc/79/59/36/555795936.db2.gz FPHSYFMGSVIMNS-UHFFFAOYSA-N 1 2 480.573 2.795 50 0 JFAALO O=C(c1cc(S(=O)(=O)N2CCCCC2)c[nH]1)N1CC[NH+](CCOc2ccc(Cl)cc2)CC1 ZINC000020532664 555803627 /nfs/dbraw/zinc/80/36/27/555803627.db2.gz OHCZKUOYJDROGY-UHFFFAOYSA-N 1 2 481.018 2.680 50 0 JFAALO COc1cccc(CN2C[C@H](OCC3CC3)CN(C(=O)[C@H]3CCCN(c4cccc[nH+]4)C3)CC2=O)c1 ZINC000014536436 555825710 /nfs/dbraw/zinc/82/57/10/555825710.db2.gz QODSYTBYGNZWQV-ZCYQVOJMSA-N 1 2 492.620 2.973 50 0 JFAALO O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CC[N@@H+](Cc3cnn(-c4cccc(Cl)c4)c3)C[C@H]12 ZINC000014537163 555826429 /nfs/dbraw/zinc/82/64/29/555826429.db2.gz LLNBALMZUUKGQO-BJKOFHAPSA-N 1 2 488.979 2.761 50 0 JFAALO O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CC[N@H+](Cc3cnn(-c4cccc(Cl)c4)c3)C[C@H]12 ZINC000014537163 555826433 /nfs/dbraw/zinc/82/64/33/555826433.db2.gz LLNBALMZUUKGQO-BJKOFHAPSA-N 1 2 488.979 2.761 50 0 JFAALO O=C(NCCn1cc[nH+]c1)c1cc(NC[C@@H]2CC=CCC2)cc(S(=O)(=O)N2CCCC2)c1 ZINC000014538844 555828660 /nfs/dbraw/zinc/82/86/60/555828660.db2.gz CQWQLRYTFDXLQZ-LJQANCHMSA-N 1 2 457.600 2.866 50 0 JFAALO C[C@@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)Nc3ccc([NH+]4CCCCC4)cc3)cc2)C1=O ZINC000011858242 555837832 /nfs/dbraw/zinc/83/78/32/555837832.db2.gz AKWFWYCXTULMDC-MRXNPFEDSA-N 1 2 463.581 2.790 50 0 JFAALO COCCCN1C(=O)C[C@](CC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)(c2ccccc2)C1=O ZINC000014998266 555842767 /nfs/dbraw/zinc/84/27/67/555842767.db2.gz CQJDWMABGPIGEE-OXDZITPASA-N 1 2 489.616 2.968 50 0 JFAALO COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCCc3cccc(Cl)c3)[N@H+](Cc3cccc(C)n3)C2)nn1 ZINC000015004057 555849296 /nfs/dbraw/zinc/84/92/96/555849296.db2.gz NSBGFASWTOCSGI-IRLDBZIGSA-N 1 2 482.972 2.596 50 0 JFAALO COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCCc3cccc(Cl)c3)[N@@H+](Cc3cccc(C)n3)C2)nn1 ZINC000015004057 555849299 /nfs/dbraw/zinc/84/92/99/555849299.db2.gz NSBGFASWTOCSGI-IRLDBZIGSA-N 1 2 482.972 2.596 50 0 JFAALO CC[NH+](CC)c1ccc(NS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2C)cc1 ZINC000011904671 555853050 /nfs/dbraw/zinc/85/30/50/555853050.db2.gz QWAAAHQEBKLKFL-UHFFFAOYSA-N 1 2 451.570 2.709 50 0 JFAALO C[C@@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)[N@H+](C)Cc1nc2ccccc2s1 ZINC000015025754 555864645 /nfs/dbraw/zinc/86/46/45/555864645.db2.gz RJOYCQNKSCPMAF-KRWDZBQOSA-N 1 2 458.609 2.650 50 0 JFAALO C[C@@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)[N@@H+](C)Cc1nc2ccccc2s1 ZINC000015025754 555864648 /nfs/dbraw/zinc/86/46/48/555864648.db2.gz RJOYCQNKSCPMAF-KRWDZBQOSA-N 1 2 458.609 2.650 50 0 JFAALO Cc1cnc(SCC[NH+]2CCOCC2)nc1[C@@H]1CCCN(C(=O)c2ccc3c(c2)OCO3)C1 ZINC000015073002 555871948 /nfs/dbraw/zinc/87/19/48/555871948.db2.gz OUSNVSHPBWLWBQ-LJQANCHMSA-N 1 2 470.595 2.958 50 0 JFAALO COCCNS(=O)(=O)c1ccc(C(=O)N2CC[NH+](Cc3ccc(C(F)(F)F)cc3)CC2)cc1 ZINC000022190586 555883412 /nfs/dbraw/zinc/88/34/12/555883412.db2.gz SSEHZJONOMHYHG-UHFFFAOYSA-N 1 2 485.528 2.588 50 0 JFAALO COCC(=O)N[C@H](CC(C)C)c1nnc2n1CC[N@@H+](Cc1ccc(OC)c(OC)c1Cl)CC2 ZINC000012040585 555893176 /nfs/dbraw/zinc/89/31/76/555893176.db2.gz XHCBTIVNNJOQPS-QGZVFWFLSA-N 1 2 480.009 2.857 50 0 JFAALO COCC(=O)N[C@H](CC(C)C)c1nnc2n1CC[N@H+](Cc1ccc(OC)c(OC)c1Cl)CC2 ZINC000012040585 555893179 /nfs/dbraw/zinc/89/31/79/555893179.db2.gz XHCBTIVNNJOQPS-QGZVFWFLSA-N 1 2 480.009 2.857 50 0 JFAALO COCCN1C(=O)C[C@](CC(=O)N2CCCC[C@@H]2c2[nH+]ccn2C)(c2ccccc2C)C1=O ZINC000012149436 555921332 /nfs/dbraw/zinc/92/13/32/555921332.db2.gz QOSIOYOSYCPMMH-CJFMBICVSA-N 1 2 452.555 2.516 50 0 JFAALO Cc1nc(-n2nc(C)c(Cc3ccc(C)cc3)c2C)sc1C(=O)N1CC[NH+](CCO)CC1 ZINC000015669190 555923372 /nfs/dbraw/zinc/92/33/72/555923372.db2.gz NVBRUYRFIYRUHF-UHFFFAOYSA-N 1 2 453.612 2.903 50 0 JFAALO O=C(Cc1ccc(F)cc1)NCCc1nnc2n1CC[N@@H+](Cc1cc3c(cc1Cl)OCO3)CC2 ZINC000012167314 555933399 /nfs/dbraw/zinc/93/33/99/555933399.db2.gz AHHYULIEHOKJSJ-UHFFFAOYSA-N 1 2 485.947 2.759 50 0 JFAALO O=C(Cc1ccc(F)cc1)NCCc1nnc2n1CC[N@H+](Cc1cc3c(cc1Cl)OCO3)CC2 ZINC000012167314 555933400 /nfs/dbraw/zinc/93/34/00/555933400.db2.gz AHHYULIEHOKJSJ-UHFFFAOYSA-N 1 2 485.947 2.759 50 0 JFAALO CCn1c(SCC(=O)NCc2ccc(N3CCOCC3)[nH+]c2)nnc1-c1cccc(C)c1 ZINC000012225230 555944361 /nfs/dbraw/zinc/94/43/61/555944361.db2.gz UOQILJFCZBMXRH-UHFFFAOYSA-N 1 2 452.584 2.914 50 0 JFAALO CNC(=O)NC(=O)[C@H](C)Sc1nnc(C[NH+]2CCCCC2)n1-c1ccc(OC(F)F)cc1 ZINC000012344043 555955499 /nfs/dbraw/zinc/95/54/99/555955499.db2.gz WNRJUVJWWBEDHT-ZDUSSCGKSA-N 1 2 468.530 2.791 50 0 JFAALO O=C(NCc1cccs1)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccccc2)CC1 ZINC000022851317 555957194 /nfs/dbraw/zinc/95/71/94/555957194.db2.gz GLWWBWGNZFDFCW-QFIPXVFZSA-N 1 2 492.601 2.773 50 0 JFAALO CC(C)CCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000022851417 555957534 /nfs/dbraw/zinc/95/75/34/555957534.db2.gz VFEVOOCRLVLNER-JOCHJYFZSA-N 1 2 484.572 2.696 50 0 JFAALO COc1ccc(C[NH+]2CCN(Cc3nc4cc(Cl)ccc4c(=O)[nH]3)CC2)c(OC)c1OC ZINC000022912361 555968106 /nfs/dbraw/zinc/96/81/06/555968106.db2.gz HUAWOWHUGZAGOY-UHFFFAOYSA-N 1 2 458.946 2.920 50 0 JFAALO Cc1sc2nc(CN3CC[NH+](CC(=O)N[C@@H]4CCCc5ccccc54)CC3)[nH]c(=O)c2c1C ZINC000022917068 555970607 /nfs/dbraw/zinc/97/06/07/555970607.db2.gz WSSWCAWYZIRSEA-HXUWFJFHSA-N 1 2 465.623 2.913 50 0 JFAALO O=C(c1cccn1-c1nnc(N2CCCC2)s1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000015731308 555974465 /nfs/dbraw/zinc/97/44/65/555974465.db2.gz YMCNSQXIHXWXTB-UHFFFAOYSA-N 1 2 466.567 2.616 50 0 JFAALO Cc1cccc(N2CCN(C(=O)C[NH+]3CCN(CC(=O)Nc4c(C)cccc4C)CC3)CC2)c1 ZINC000022922079 555975705 /nfs/dbraw/zinc/97/57/05/555975705.db2.gz FFOVSJSZMPXIMA-UHFFFAOYSA-N 1 2 463.626 2.517 50 0 JFAALO COCCN(Cc1ccccc1)C(=O)C[NH+]1CCN(Cc2ccc(OC)c(OC)c2OC)CC1 ZINC000022932151 555984832 /nfs/dbraw/zinc/98/48/32/555984832.db2.gz SBZDFHOIGWGXRV-UHFFFAOYSA-N 1 2 471.598 2.505 50 0 JFAALO O=S1(=O)CC[C@@H](Cc2nn(CN3CC[NH+](Cc4ccc(Cl)cc4)CC3)c(=S)o2)C1 ZINC000022934811 555987341 /nfs/dbraw/zinc/98/73/41/555987341.db2.gz XPSYOGOZGLVOQU-INIZCTEOSA-N 1 2 457.021 2.611 50 0 JFAALO Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)ccc2C)C(=O)N2CC[NH+](C)CC2)cc1 ZINC000022996657 555996414 /nfs/dbraw/zinc/99/64/14/555996414.db2.gz BLVLGPXDZXDZRA-UHFFFAOYSA-N 1 2 458.584 2.609 50 0 JFAALO CCCOc1ccc(N2C(=O)C[C@@H](N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1 ZINC000023017432 556000255 /nfs/dbraw/zinc/00/02/55/556000255.db2.gz SDUZAMQYHZMBKQ-OAQYLSRUSA-N 1 2 451.523 2.654 50 0 JFAALO COc1cc(C)c(C[NH+]2CCN(C(=O)CN3CCO[C@@H](c4ccc(F)cc4)C3)CC2)cc1OC ZINC000023057529 556003942 /nfs/dbraw/zinc/00/39/42/556003942.db2.gz JEGOEROKTLEMAJ-RUZDIDTESA-N 1 2 471.573 2.869 50 0 JFAALO O=S(=O)(NC[C@@H](c1cccc2ccccc21)[NH+]1CCOCC1)c1ccc2c(c1)OCCO2 ZINC000023108212 556009006 /nfs/dbraw/zinc/00/90/06/556009006.db2.gz HWPKQHHKEGWCRI-QFIPXVFZSA-N 1 2 454.548 2.963 50 0 JFAALO CCCCOc1ccc(S(=O)(=O)N2CCN(c3cc(-n4cccn4)nc(C)[nH+]3)CC2)cc1 ZINC000023144441 556022969 /nfs/dbraw/zinc/02/29/69/556022969.db2.gz OQMYQHKQSHHIRY-UHFFFAOYSA-N 1 2 456.572 2.661 50 0 JFAALO Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N[C@H](c2[nH+]ccn2C)c2ccc(Cl)cc2)CC1 ZINC000012547824 556024742 /nfs/dbraw/zinc/02/47/42/556024742.db2.gz RORAOGWWENDPIY-IBGZPJMESA-N 1 2 492.001 2.985 50 0 JFAALO COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3[nH+]ccn3C)c3cccc(F)c3)CC2)cc1 ZINC000012550971 556032277 /nfs/dbraw/zinc/03/22/77/556032277.db2.gz ONPWZWOITLPKKU-QFIPXVFZSA-N 1 2 486.569 2.874 50 0 JFAALO COc1ccc(COC[C@H](O)C[NH+]2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc1OC ZINC000023243114 556033637 /nfs/dbraw/zinc/03/36/37/556033637.db2.gz OVEAGRJPFKIFOI-JOCHJYFZSA-N 1 2 492.638 2.711 50 0 JFAALO COCc1c(C(=O)NCCC[NH+]2CCOCC2)c(=O)cc(C)n1Cc1cccc2ccccc21 ZINC000023337773 556047287 /nfs/dbraw/zinc/04/72/87/556047287.db2.gz PUJIUUCMVXOIKV-UHFFFAOYSA-N 1 2 463.578 2.957 50 0 JFAALO CCN1C(=O)C[C@@](CC(=O)N2CC[NH+](Cc3ccccn3)CC2)(c2cccc(C(F)(F)F)c2)C1=O ZINC000023338182 556047343 /nfs/dbraw/zinc/04/73/43/556047343.db2.gz CNKXILSMVRRUDV-DEOSSOPVSA-N 1 2 488.510 2.852 50 0 JFAALO CCc1ccccc1NC(=O)CN1CC[NH+]([C@H](C)C(=O)NCCc2ccc(OC)cc2)CC1 ZINC000023376649 556050199 /nfs/dbraw/zinc/05/01/99/556050199.db2.gz AGQHAOSFBYPIOQ-HXUWFJFHSA-N 1 2 452.599 2.561 50 0 JFAALO COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3[nH+]ccn3C)c3ccc(F)cc3)CC2)cc1 ZINC000012559843 556051097 /nfs/dbraw/zinc/05/10/97/556051097.db2.gz DAESPUWSBQRJKN-QFIPXVFZSA-N 1 2 486.569 2.874 50 0 JFAALO COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3[nH+]ccn3C)c3ccc(F)cc3)CC2)cc1 ZINC000012559845 556051184 /nfs/dbraw/zinc/05/11/84/556051184.db2.gz DAESPUWSBQRJKN-JOCHJYFZSA-N 1 2 486.569 2.874 50 0 JFAALO COc1cccc([C@H](NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c2[nH+]ccn2C)c1 ZINC000012559913 556051206 /nfs/dbraw/zinc/05/12/06/556051206.db2.gz YILMMVSJBTXENS-QFIPXVFZSA-N 1 2 486.569 2.874 50 0 JFAALO CCOc1ccc(OC[C@@H](O)C[NH+]2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000023388902 556051307 /nfs/dbraw/zinc/05/13/07/556051307.db2.gz AHIYMPGZJSXZKW-SFHVURJKSA-N 1 2 488.528 2.850 50 0 JFAALO C[NH+]1CCN(S(=O)(=O)c2ccc(NCCCCCc3nc(-c4cccs4)no3)nc2)CC1 ZINC000012567618 556067120 /nfs/dbraw/zinc/06/71/20/556067120.db2.gz GRGNZIQRWJFQTI-UHFFFAOYSA-N 1 2 476.628 2.954 50 0 JFAALO O=C(NCCc1cn2ccccc2[nH+]1)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 ZINC000012577382 556076240 /nfs/dbraw/zinc/07/62/40/556076240.db2.gz IBHPCMLMWUDCQU-UHFFFAOYSA-N 1 2 478.530 2.514 50 0 JFAALO COc1ccc(OCC[NH+]2CCN(C(=O)c3ccc(S(=O)(=O)NCc4ccco4)cc3)CC2)cc1 ZINC000023641548 556081231 /nfs/dbraw/zinc/08/12/31/556081231.db2.gz LTSLKOYOCYAIRJ-UHFFFAOYSA-N 1 2 499.589 2.604 50 0 JFAALO COc1cc(Cl)ccc1NC(=S)N(CC[NH+]1CCOCC1)C1CCN(C(C)=O)CC1 ZINC000015961336 556092768 /nfs/dbraw/zinc/09/27/68/556092768.db2.gz CCTKRCPIYUUCFJ-UHFFFAOYSA-N 1 2 455.024 2.691 50 0 JFAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1 ZINC000023867063 556095489 /nfs/dbraw/zinc/09/54/89/556095489.db2.gz GOSXQFGTKPUNOG-UHFFFAOYSA-N 1 2 463.987 2.543 50 0 JFAALO O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000023872984 556095782 /nfs/dbraw/zinc/09/57/82/556095782.db2.gz UJKPPHKAWWHDIF-UHFFFAOYSA-N 1 2 480.590 2.869 50 0 JFAALO NS(=O)(=O)c1cccc(NC(=O)C[N@@H+]2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1 ZINC000023872988 556095828 /nfs/dbraw/zinc/09/58/28/556095828.db2.gz WIUCHARKNCOHRR-UHFFFAOYSA-N 1 2 491.923 2.552 50 0 JFAALO NS(=O)(=O)c1cccc(NC(=O)C[N@H+]2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1 ZINC000023872988 556095831 /nfs/dbraw/zinc/09/58/31/556095831.db2.gz WIUCHARKNCOHRR-UHFFFAOYSA-N 1 2 491.923 2.552 50 0 JFAALO COc1ccc(C(=O)NCc2ccccc2C[NH+]2CCOCC2)cc1S(=O)(=O)NC1CCCC1 ZINC000023881393 556097770 /nfs/dbraw/zinc/09/77/70/556097770.db2.gz JPOBCYVEPYQVNJ-UHFFFAOYSA-N 1 2 487.622 2.678 50 0 JFAALO O=C(CSc1nnnn1-c1cccc(Cl)c1)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000023881849 556098167 /nfs/dbraw/zinc/09/81/67/556098167.db2.gz TUGANGSOVXYHHJ-UHFFFAOYSA-N 1 2 458.975 2.631 50 0 JFAALO O=C(N[C@H](C[NH+]1CCOCC1)c1ccccc1)c1ccc(S(=O)(=O)NCc2ccco2)cc1 ZINC000023935936 556101959 /nfs/dbraw/zinc/10/19/59/556101959.db2.gz FCGSNHSLUKYIJA-HSZRJFAPSA-N 1 2 469.563 2.561 50 0 JFAALO CCCCn1c2ccc(S(N)(=O)=O)cc2nc1C[NH+]1CCC(n2c3ccccc3[nH]c2=O)CC1 ZINC000023956778 556105829 /nfs/dbraw/zinc/10/58/29/556105829.db2.gz AAKYJQWQPNBIFY-UHFFFAOYSA-N 1 2 482.610 2.964 50 0 JFAALO COc1cc(OC)cc([C@H](NC(=O)c2ccc3c(c2)nc2n(c3=O)CCC2)c2[nH+]ccn2C)c1 ZINC000024023949 556117303 /nfs/dbraw/zinc/11/73/03/556117303.db2.gz MSCIBFIJHDVLID-QFIPXVFZSA-N 1 2 459.506 2.613 50 0 JFAALO COc1ccc(C)cc1-n1nnnc1SCC(=O)N1CC[NH+](Cc2cccc(C)c2)CC1 ZINC000012895680 556125335 /nfs/dbraw/zinc/12/53/35/556125335.db2.gz BRVGQGREJFSQFP-UHFFFAOYSA-N 1 2 452.584 2.724 50 0 JFAALO CCc1ccc[n+](C2=C(c3c(C)[nH]n(-c4ccccc4)c3=O)C(=O)N(C[C@@H]3CCCO3)C2=O)c1 ZINC000016571150 556143709 /nfs/dbraw/zinc/14/37/09/556143709.db2.gz BEVCDMXDFBKIGN-FQEVSTJZSA-O 1 2 459.526 2.652 50 0 JFAALO CCc1[nH]n(-c2ccccc2)c(=O)c1C1=C([n+]2cc(C)cc(C)c2)C(=O)N(C[C@H]2CCCO2)C1=O ZINC000016571213 556144058 /nfs/dbraw/zinc/14/40/58/556144058.db2.gz MGKWIODSFJREPO-HXUWFJFHSA-O 1 2 473.553 2.961 50 0 JFAALO COc1ccc([C@@H]2CCC[N@@H+]2CC(=O)NN2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)cc1 ZINC000024821661 556156469 /nfs/dbraw/zinc/15/64/69/556156469.db2.gz AKAKWSWTQSFPHA-OFVILXPXSA-N 1 2 450.539 2.807 50 0 JFAALO COc1ccc([C@@H]2CCC[N@H+]2CC(=O)NN2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)cc1 ZINC000024821661 556156474 /nfs/dbraw/zinc/15/64/74/556156474.db2.gz AKAKWSWTQSFPHA-OFVILXPXSA-N 1 2 450.539 2.807 50 0 JFAALO COC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc(C(=O)NCC[NH+]3CCCCC3)cc1)c2=O ZINC000016840289 556163307 /nfs/dbraw/zinc/16/33/07/556163307.db2.gz SLNKYQUQADRHFD-UHFFFAOYSA-N 1 2 480.590 2.736 50 0 JFAALO CC1CCC2(CC1)NC(=O)N(CC(=O)N1CC[NH+](Cc3ccc(C(F)(F)F)cc3)CC1)C2=O ZINC000012973679 556165548 /nfs/dbraw/zinc/16/55/48/556165548.db2.gz LGZQIRGPFWWYDC-UHFFFAOYSA-N 1 2 466.504 2.850 50 0 JFAALO C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)C[N@H+](C)Cc1ccccc1OC(F)(F)F ZINC000025253806 556206526 /nfs/dbraw/zinc/20/65/26/556206526.db2.gz OFYZOGQDNOBIHU-CYBMUJFWSA-N 1 2 457.474 2.642 50 0 JFAALO C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)C[N@@H+](C)Cc1ccccc1OC(F)(F)F ZINC000025253806 556206528 /nfs/dbraw/zinc/20/65/28/556206528.db2.gz OFYZOGQDNOBIHU-CYBMUJFWSA-N 1 2 457.474 2.642 50 0 JFAALO O=C(NC(=S)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1ccc(Br)o1 ZINC000025285449 556207610 /nfs/dbraw/zinc/20/76/10/556207610.db2.gz FNSUFNYUHSCFFL-UHFFFAOYSA-N 1 2 452.330 2.603 50 0 JFAALO CCOc1ccc(N2C[C@@H](C(=O)NC3CC[NH+](CC(=O)Nc4ccccc4)CC3)CC2=O)cc1 ZINC000025521235 556219077 /nfs/dbraw/zinc/21/90/77/556219077.db2.gz DUSNZWZAHBARMG-IBGZPJMESA-N 1 2 464.566 2.658 50 0 JFAALO CCc1cc2c(C[NH+]3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)cc(=O)oc2cc1O ZINC000013037727 556232831 /nfs/dbraw/zinc/23/28/31/556232831.db2.gz QZSGMGDHZSBSKA-HSZRJFAPSA-N 1 2 450.491 2.545 50 0 JFAALO COc1cccc(C[N@H+](C)CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)c1 ZINC000013038006 556234349 /nfs/dbraw/zinc/23/43/49/556234349.db2.gz CUJMOKOSAWNJHN-UHFFFAOYSA-N 1 2 461.584 2.949 50 0 JFAALO COc1cccc(C[N@@H+](C)CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)c1 ZINC000013038006 556234351 /nfs/dbraw/zinc/23/43/51/556234351.db2.gz CUJMOKOSAWNJHN-UHFFFAOYSA-N 1 2 461.584 2.949 50 0 JFAALO CCOC(=O)C1C(C[NH+]2CCN(c3ccccc3C)CC2)=NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000025791454 556236417 /nfs/dbraw/zinc/23/64/17/556236417.db2.gz XXOAWVOSVVRDQN-XMMPIXPASA-N 1 2 464.566 2.997 50 0 JFAALO Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)NCc1ccccc1C[NH+]1CCOCC1 ZINC000018214200 556311658 /nfs/dbraw/zinc/31/16/58/556311658.db2.gz OMZSPZZMPPBDGU-UHFFFAOYSA-N 1 2 476.503 2.841 50 0 JFAALO O=S(=O)(c1ccc2c(c1)OCCO2)N1CC[NH+](CCOc2ccc(Br)cc2)CC1 ZINC000013113370 556317836 /nfs/dbraw/zinc/31/78/36/556317836.db2.gz SPFMXWLPBGPASN-UHFFFAOYSA-N 1 2 483.384 2.606 50 0 JFAALO CCCCn1c(N)c(N(C(=O)C[N@@H+]2CCc3sccc3[C@H]2C)C2CCCC2)c(=O)[nH]c1=O ZINC000013120921 556334728 /nfs/dbraw/zinc/33/47/28/556334728.db2.gz QVFRKWDEYAPKRQ-OAHLLOKOSA-N 1 2 459.616 2.875 50 0 JFAALO CCCCn1c(N)c(N(C(=O)C[N@H+]2CCc3sccc3[C@H]2C)C2CCCC2)c(=O)[nH]c1=O ZINC000013120921 556334730 /nfs/dbraw/zinc/33/47/30/556334730.db2.gz QVFRKWDEYAPKRQ-OAHLLOKOSA-N 1 2 459.616 2.875 50 0 JFAALO CCOC(=O)C1=C(CN2CC[NH+](Cc3cccnc3)CC2)N(CC)C(=O)N[C@H]1c1ccccc1 ZINC000028631993 556338240 /nfs/dbraw/zinc/33/82/40/556338240.db2.gz QTIVSCHQBLSOMG-DEOSSOPVSA-N 1 2 463.582 2.803 50 0 JFAALO Cn1ccnc1[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1)c1ccc(Cl)cc1 ZINC000029769021 556357149 /nfs/dbraw/zinc/35/71/49/556357149.db2.gz JOXBHNGDLASSOE-NRFANRHFSA-N 1 2 488.013 2.529 50 0 JFAALO COc1cc(C[NH+]2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC ZINC000019608275 556357612 /nfs/dbraw/zinc/35/76/12/556357612.db2.gz OQBHGQBBPBGMGR-UHFFFAOYSA-N 1 2 460.527 2.696 50 0 JFAALO C[C@]1(C2CCN(C(=O)[C@@H](c3ccccc3)C3CCCC3)CC2)NC(=O)N(CC[NH+]2CCOCC2)C1=O ZINC000019744171 556365469 /nfs/dbraw/zinc/36/54/69/556365469.db2.gz XRRYIIXOODGWNZ-RBJSKKJNSA-N 1 2 496.652 2.842 50 0 JFAALO CCOC(=O)C1C(C[NH+]2CCN(c3cccc(OC)c3)CC2)=NC(=O)N[C@@H]1c1ccccc1 ZINC000030964243 556390391 /nfs/dbraw/zinc/39/03/91/556390391.db2.gz RIUNFNOOBMHWQK-HSZRJFAPSA-N 1 2 450.539 2.689 50 0 JFAALO COc1c2c(c(NC(=O)c3cc(S(=O)(=O)N(C)C)ccc3Cl)c3c1C[N@H+](C)CC3)OCO2 ZINC000032124139 556426935 /nfs/dbraw/zinc/42/69/35/556426935.db2.gz PURYDKCOPVZLGP-UHFFFAOYSA-N 1 2 481.958 2.568 50 0 biogenic JFAALO COc1c2c(c(NC(=O)c3cc(S(=O)(=O)N(C)C)ccc3Cl)c3c1C[N@@H+](C)CC3)OCO2 ZINC000032124139 556426938 /nfs/dbraw/zinc/42/69/38/556426938.db2.gz PURYDKCOPVZLGP-UHFFFAOYSA-N 1 2 481.958 2.568 50 0 biogenic JFAALO CCOc1ccc(NC(C)=O)cc1S(=O)(=O)N1CCN(c2cc(C)[nH+]c(C(C)C)n2)CC1 ZINC000032811100 556501907 /nfs/dbraw/zinc/50/19/07/556501907.db2.gz OULGCTIHJWSQNP-UHFFFAOYSA-N 1 2 461.588 2.776 50 0 JFAALO CC(C)N(Cc1[nH+]ccn1C)C(=O)C[C@H]1C(=O)NCCN1Cc1ccccc1C(F)(F)F ZINC000011936624 562957932 /nfs/dbraw/zinc/95/79/32/562957932.db2.gz SROWJIUANKNUAX-SFHVURJKSA-N 1 2 451.493 2.567 50 0 JFAALO CC[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3nnc(CC(C)C)s3)c2)CC1 ZINC000034675277 563114635 /nfs/dbraw/zinc/11/46/35/563114635.db2.gz TYRJYMNEFUGGPO-UHFFFAOYSA-N 1 2 472.036 2.969 50 0 JFAALO Cc1noc(/C=C/[NH+](C)C)c1S(=O)(=O)N1CCC[C@H](C(=O)NCc2ccccc2Cl)C1 ZINC000049693960 563203123 /nfs/dbraw/zinc/20/31/23/563203123.db2.gz ZPHJYVLFROQKQK-JICACKBISA-N 1 2 466.991 2.886 50 0 JFAALO Cc1noc(/C=C/[NH+](C)C)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(F)cc2F)C1 ZINC000049693970 563203139 /nfs/dbraw/zinc/20/31/39/563203139.db2.gz JLHRFHSVPQZULY-PLWJUESGSA-N 1 2 454.499 2.833 50 0 JFAALO Cn1c(C(=O)NCC[NH+]2CCN(c3ccccc3F)CC2)cc2c1c1ccccc1n(C)c2=O ZINC000058056737 563206551 /nfs/dbraw/zinc/20/65/51/563206551.db2.gz ACZXIWPQAADTJU-UHFFFAOYSA-N 1 2 461.541 2.721 50 0 aggregator JFAALO O=C(NCCc1c[nH]c2ccccc12)C(=O)NC[C@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000059909830 563209405 /nfs/dbraw/zinc/20/94/05/563209405.db2.gz KIUFIJKPJLGAMH-HHHXNRCGSA-N 1 2 496.615 2.901 50 0 JFAALO COc1cccc(CNC(=O)C(=O)NC[C@@H](c2ccco2)[NH+]2CCN(c3ccc(F)cc3)CC2)c1 ZINC000056945556 569592715 /nfs/dbraw/zinc/59/27/15/569592715.db2.gz LRMPINFRCYUFDP-QHCPKHFHSA-N 1 2 480.540 2.723 50 0 JFAALO COc1cccc(CNC(=O)C(=O)NC[C@H](c2ccco2)[NH+]2CCN(c3ccc(F)cc3)CC2)c1 ZINC000056945559 569592803 /nfs/dbraw/zinc/59/28/03/569592803.db2.gz LRMPINFRCYUFDP-HSZRJFAPSA-N 1 2 480.540 2.723 50 0 JFAALO CCCCn1c(N2CC[NH+](Cc3ccc(Cl)c(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000056952405 569593238 /nfs/dbraw/zinc/59/32/38/569593238.db2.gz WWYOFMAHYQEYBL-UHFFFAOYSA-N 1 2 465.385 2.852 50 0 JFAALO Cc1ccc(Cn2c(N3CC[NH+](Cc4cccc(Cl)c4)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000056952668 569593449 /nfs/dbraw/zinc/59/34/49/569593449.db2.gz VURNEZXUUDCMDW-UHFFFAOYSA-N 1 2 478.984 2.756 50 0 JFAALO Cn1c2nc(N3CC[NH+](Cc4c(F)cccc4Cl)CC3)n(CCc3ccccc3)c2c(=O)[nH]c1=O ZINC000056952821 569593651 /nfs/dbraw/zinc/59/36/51/569593651.db2.gz QJHXPGUZJJDVJA-UHFFFAOYSA-N 1 2 496.974 2.781 50 0 JFAALO COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)C[NH+]1CCN(c2ccccc2OC)CC1 ZINC000057063891 569594234 /nfs/dbraw/zinc/59/42/34/569594234.db2.gz VRXDFNBUKDRYBP-UHFFFAOYSA-N 1 2 452.511 2.732 50 0 JFAALO COC(=O)C1C(C[NH+]2CCN(c3cccc(C)c3C)CC2)=NC(=O)N[C@@H]1c1cccc(OC)c1 ZINC000057414609 569599908 /nfs/dbraw/zinc/59/99/08/569599908.db2.gz ZUEGDVMSHHCPMP-XMMPIXPASA-N 1 2 464.566 2.915 50 0 JFAALO CCOC(=O)C1=C(C[N@@H+]2CCc3ccccc3C2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 ZINC000057414518 569599935 /nfs/dbraw/zinc/59/99/35/569599935.db2.gz DORFHXUWBDDEQM-QHCPKHFHSA-N 1 2 451.523 2.933 50 0 JFAALO CCOC(=O)C1=C(C[N@H+]2CCc3ccccc3C2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 ZINC000057414518 569599936 /nfs/dbraw/zinc/59/99/36/569599936.db2.gz DORFHXUWBDDEQM-QHCPKHFHSA-N 1 2 451.523 2.933 50 0 JFAALO CCOC(=O)C1C(C[N@@H+]2CCc3ccccc3C2)=NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 ZINC000057414518 569599937 /nfs/dbraw/zinc/59/99/37/569599937.db2.gz DORFHXUWBDDEQM-QHCPKHFHSA-N 1 2 451.523 2.933 50 0 JFAALO CCOC(=O)C1C(C[N@H+]2CCc3ccccc3C2)=NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 ZINC000057414518 569599938 /nfs/dbraw/zinc/59/99/38/569599938.db2.gz DORFHXUWBDDEQM-QHCPKHFHSA-N 1 2 451.523 2.933 50 0 JFAALO COC(=O)C1C(C[NH+]2CCN(c3cc(C)ccc3C)CC2)=NC(=O)N[C@@H]1c1cccc(OC)c1 ZINC000057414614 569600001 /nfs/dbraw/zinc/60/00/01/569600001.db2.gz YTHNTQOZHUFQAN-XMMPIXPASA-N 1 2 464.566 2.915 50 0 JFAALO COC(=O)C1C(C[NH+]2CCN(c3ccccc3C)CC2)=NC(=O)N[C@H]1c1cccc(OC)c1 ZINC000057414689 569600015 /nfs/dbraw/zinc/60/00/15/569600015.db2.gz WHFBPIYSYOFKCX-QHCPKHFHSA-N 1 2 450.539 2.607 50 0 JFAALO CCOC(=O)C1=C(C[NH+]2CCN(c3cccc(C)c3)CC2)NC(=O)N[C@H]1c1cccc(OC)c1 ZINC000057414751 569600140 /nfs/dbraw/zinc/60/01/40/569600140.db2.gz SRNMCLPODYUNKY-DEOSSOPVSA-N 1 2 464.566 2.997 50 0 JFAALO CCOC(=O)C1=C(C[NH+]2CCN(c3ccccc3)CC2)NC(=O)N[C@H]1c1cccc(OC)c1 ZINC000057414746 569600281 /nfs/dbraw/zinc/60/02/81/569600281.db2.gz KRELPKVSWIUDAV-QHCPKHFHSA-N 1 2 450.539 2.689 50 0 JFAALO CCOc1ccc([C@H]2NC(=O)N=C(C[NH+]3CCN(c4ccccc4C)CC3)C2C(=O)OC)cc1 ZINC000057415444 569600760 /nfs/dbraw/zinc/60/07/60/569600760.db2.gz RLYHPWDRYIWQNP-XMMPIXPASA-N 1 2 464.566 2.997 50 0 JFAALO CCOc1ccc([C@@H]2NC(=O)N=C(C[NH+]3CCN(c4ccccc4OC)CC3)C2C(=O)OC)cc1 ZINC000057415393 569600786 /nfs/dbraw/zinc/60/07/86/569600786.db2.gz RSQHGBFZEXKZTQ-DEOSSOPVSA-N 1 2 480.565 2.697 50 0 JFAALO CCOc1ccc([C@@H]2NC(=O)N=C(C[NH+]3CCN(c4ccc(C)cc4)CC3)C2C(=O)OC)cc1 ZINC000057415456 569600888 /nfs/dbraw/zinc/60/08/88/569600888.db2.gz JQLNTVRFSZLYFN-DEOSSOPVSA-N 1 2 464.566 2.997 50 0 JFAALO COc1ccc(-c2cc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)[nH]n2)c(OC)c1 ZINC000057477141 569601871 /nfs/dbraw/zinc/60/18/71/569601871.db2.gz CCLQVVACZUGKPF-UHFFFAOYSA-N 1 2 450.495 2.781 50 0 JFAALO COc1ccc(NC(=O)c2nnc(CSCC(=O)N3CCN(c4cccc[nH+]4)CC3)s2)cc1 ZINC000032987009 569609118 /nfs/dbraw/zinc/60/91/18/569609118.db2.gz GUGBBYUGMGAHJO-UHFFFAOYSA-N 1 2 484.607 2.776 50 0 JFAALO CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)C[NH+]2CCN(c3ccc(O)cc3)CC2)cc1 ZINC000062734769 569614813 /nfs/dbraw/zinc/61/48/13/569614813.db2.gz YSBZQJWMSIQCBO-UHFFFAOYSA-N 1 2 494.617 2.974 50 0 JFAALO COc1ccc(-c2nnc(SCC(=O)N3CC[NH+](C)CC3)n2-c2ccccc2)cc1OC ZINC000033013618 569617685 /nfs/dbraw/zinc/61/76/85/569617685.db2.gz ASGNYGFYALTPLK-UHFFFAOYSA-N 1 2 453.568 2.818 50 0 JFAALO CN(CC(=O)NCC[NH+]1CCOCC1)c1nn2c(nc(-c3ccc(F)cc3)c2NC(C)(C)C)s1 ZINC000064703920 569624595 /nfs/dbraw/zinc/62/45/95/569624595.db2.gz ZUVKGGVIKHONAD-UHFFFAOYSA-N 1 2 489.621 2.692 50 0 JFAALO CN(CC(=O)NCC[NH+]1CCOCC1)c1nn2c(nc(-c3cccc(F)c3)c2NC(C)(C)C)s1 ZINC000064704261 569624832 /nfs/dbraw/zinc/62/48/32/569624832.db2.gz KECUFEBRPYGOLN-UHFFFAOYSA-N 1 2 489.621 2.692 50 0 JFAALO CC[C@H](C(=O)NCC[NH+]1CCN(c2ccccc2F)CC1)n1c2ccccc2c2cnn(C)c(=O)c21 ZINC000064839458 569637281 /nfs/dbraw/zinc/63/72/81/569637281.db2.gz IUVKOOCMQYCRKU-JOCHJYFZSA-N 1 2 490.583 2.917 50 0 JFAALO C[C@H](C(=O)NCC[NH+]1CCN(c2ccccc2F)CC1)n1c2ccccc2c2cnn(C)c(=O)c21 ZINC000064839623 569637463 /nfs/dbraw/zinc/63/74/63/569637463.db2.gz XRBAWOLTBYMNLM-GOSISDBHSA-N 1 2 476.556 2.527 50 0 JFAALO CN(C)c1nc(N2CCN(c3ccccc3F)CC2)[nH+]c2c1CN(C(=O)COc1ccccc1)CC2 ZINC000034678716 569642542 /nfs/dbraw/zinc/64/25/42/569642542.db2.gz SZOQNNBDNKMSGO-UHFFFAOYSA-N 1 2 490.583 2.972 50 0 JFAALO O=C(NCc1ccc(F)cc1)c1coc(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)n1 ZINC000034684353 569644964 /nfs/dbraw/zinc/64/49/64/569644964.db2.gz NCOYWNYYFJYHAM-UHFFFAOYSA-N 1 2 452.486 2.790 50 0 JFAALO CC(C)CN(C[C@H]1C[N@H+](C[C@H](O)COCC(F)(F)C(F)F)CCO1)C(=O)c1ccc(F)cc1 ZINC000034691490 569646020 /nfs/dbraw/zinc/64/60/20/569646020.db2.gz HNCYMCXIGDPRDG-RBUKOAKNSA-N 1 2 482.490 2.903 50 0 JFAALO CC(C)CN(C[C@H]1C[N@@H+](C[C@H](O)COCC(F)(F)C(F)F)CCO1)C(=O)c1ccc(F)cc1 ZINC000034691490 569646021 /nfs/dbraw/zinc/64/60/21/569646021.db2.gz HNCYMCXIGDPRDG-RBUKOAKNSA-N 1 2 482.490 2.903 50 0 JFAALO Cn1c(=O)cc(N2CCCN(C(=O)CCn3c4ccccc4[nH+]c3C3CCCCC3)CC2)n(C)c1=O ZINC000065024324 569649915 /nfs/dbraw/zinc/64/99/15/569649915.db2.gz UBVGTAIYWKNQKJ-UHFFFAOYSA-N 1 2 492.624 2.610 50 0 JFAALO O=C(CCc1nnc(-c2ccc(OCc3ccccc3F)cc2)[nH]c1=O)NCCC[NH+]1CCOCC1 ZINC000034763006 569657908 /nfs/dbraw/zinc/65/79/08/569657908.db2.gz FDWCAVJBOPXIAO-UHFFFAOYSA-N 1 2 495.555 2.733 50 0 JFAALO O=C(NCC[NH+]1CCOCC1)C1CCN(c2ncccc2-c2nc(-c3cccc(F)c3)no2)CC1 ZINC000065131104 569667577 /nfs/dbraw/zinc/66/75/77/569667577.db2.gz LXAMZSBJFZUXSR-UHFFFAOYSA-N 1 2 480.544 2.603 50 0 JFAALO COc1ccc(NC(=O)[C@@H](Sc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cn2)C(C)C)cc1 ZINC000034890301 569669354 /nfs/dbraw/zinc/66/93/54/569669354.db2.gz BKGCSAIZNMKYFY-NRFANRHFSA-N 1 2 478.640 2.782 50 0 JFAALO COc1ccc(-n2nc(C)c3sc(N(C)CC(=O)N4CCN(c5cccc[nH+]5)CC4)nc32)cc1 ZINC000065314365 569672391 /nfs/dbraw/zinc/67/23/91/569672391.db2.gz CHQCQPQGGZFYQK-UHFFFAOYSA-N 1 2 477.594 2.979 50 0 JFAALO O=C(CC[NH+]1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)Nc1ccc(N2CCCC2=O)cc1 ZINC000035343732 569681412 /nfs/dbraw/zinc/68/14/12/569681412.db2.gz JBYLFRZHSDUQTF-UHFFFAOYSA-N 1 2 497.042 2.863 50 0 JFAALO CCOC(=O)C1=C(C[NH+]2CCN(c3cccc(C)c3)CC2)NC(=O)N[C@@H]1c1ccccc1OC ZINC000067287499 569684644 /nfs/dbraw/zinc/68/46/44/569684644.db2.gz DZOBABDCBKWZEQ-XMMPIXPASA-N 1 2 464.566 2.997 50 0 JFAALO O=C(C[NH+]1CCC2(CC1)N=C(c1ccccc1)C(=O)N2)Nc1ccc(Br)cc1F ZINC000035430727 569695035 /nfs/dbraw/zinc/69/50/35/569695035.db2.gz HPTAZEOTUSFQET-UHFFFAOYSA-N 1 2 459.319 2.938 50 0 JFAALO COc1ccc(C[NH+]2CCN(Cn3nc(-c4ccccc4)ccc3=O)CC2)c(OC)c1OC ZINC000072405633 569703931 /nfs/dbraw/zinc/70/39/31/569703931.db2.gz XEGDSRKBFPVIGV-UHFFFAOYSA-N 1 2 450.539 2.711 50 0 JFAALO COc1ccccc1COc1cc(NC(=O)[C@@H]2CCCN(c3cc(-n4cc[nH+]c4)ncn3)C2)ncn1 ZINC000090593708 569720949 /nfs/dbraw/zinc/72/09/49/569720949.db2.gz ILKMLXJFHPZHKS-GOSISDBHSA-N 1 2 486.536 2.895 50 0 JFAALO Nc1nc(N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)[nH+]c2ccccc12 ZINC000095481540 569724821 /nfs/dbraw/zinc/72/48/21/569724821.db2.gz RDIWEVIHRRBOSD-UHFFFAOYSA-N 1 2 454.375 2.547 50 0 JFAALO CCCCC(=O)N1CCN(c2nc(C[NH+]3CCN(c4ccccc4Cl)CC3)cc(=O)[nH]2)CC1 ZINC000035926384 569729665 /nfs/dbraw/zinc/72/96/65/569729665.db2.gz FUBALTDOYZDESM-UHFFFAOYSA-N 1 2 473.021 2.584 50 0 JFAALO CCCCCC(=O)N1CCN(c2nc(C[NH+]3CCN(c4cccc(Cl)c4)CC3)cc(=O)[nH]2)CC1 ZINC000035926457 569729721 /nfs/dbraw/zinc/72/97/21/569729721.db2.gz MLBIXZMLUXMMEW-UHFFFAOYSA-N 1 2 487.048 2.974 50 0 JFAALO COc1ccc(C2=NN(C(=O)CN(CC[NH+]3CCOCC3)C(C)=O)[C@H](c3ccc(C)cc3)C2)cc1 ZINC000035948193 569735054 /nfs/dbraw/zinc/73/50/54/569735054.db2.gz TZRHCXIFBLICMU-SANMLTNESA-N 1 2 478.593 2.862 50 0 JFAALO Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1C1=C(N2CC[NH+](C)CC2)C(=O)N(C2CCCCC2)C1=O ZINC000035960884 569736638 /nfs/dbraw/zinc/73/66/38/569736638.db2.gz LMPCWPIHXXNQHI-UHFFFAOYSA-N 1 2 467.545 2.685 50 0 JFAALO COC(=O)c1ccc(CNC(=O)[C@@H](C)[NH+]2CCN(Cc3nc(-c4ccc(C)cc4)no3)CC2)cc1 ZINC000096941323 569744050 /nfs/dbraw/zinc/74/40/50/569744050.db2.gz GQYJNHXGUJMWKQ-LJQANCHMSA-N 1 2 477.565 2.654 50 0 JFAALO CCNC(=O)N1CCC[N@H+](CC2=C(C(=O)OCC)[C@@H](c3ccccc3Cl)NC(=O)N2C)CC1 ZINC000035992879 569745143 /nfs/dbraw/zinc/74/51/43/569745143.db2.gz FJBWSJFJTXIZOQ-HXUWFJFHSA-N 1 2 477.993 2.591 50 0 JFAALO CCNC(=O)N1CCC[N@@H+](CC2=C(C(=O)OCC)[C@@H](c3ccccc3Cl)NC(=O)N2C)CC1 ZINC000035992879 569745144 /nfs/dbraw/zinc/74/51/44/569745144.db2.gz FJBWSJFJTXIZOQ-HXUWFJFHSA-N 1 2 477.993 2.591 50 0 JFAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)NC(C)C)CC2)N(C)C(=O)N[C@H]1c1ccccc1Cl ZINC000035992881 569745159 /nfs/dbraw/zinc/74/51/59/569745159.db2.gz SXDZUNPVSCAXDX-NRFANRHFSA-N 1 2 492.020 2.979 50 0 JFAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)NC(C)C)CC2)N(C)C(=O)N[C@H]1c1ccccc1Cl ZINC000035992881 569745160 /nfs/dbraw/zinc/74/51/60/569745160.db2.gz SXDZUNPVSCAXDX-NRFANRHFSA-N 1 2 492.020 2.979 50 0 JFAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)c3ccco3)CC2)N(C)C(=O)N[C@H]1c1ccccc1 ZINC000035992853 569745181 /nfs/dbraw/zinc/74/51/81/569745181.db2.gz HPGNSMHIYFYDFS-QFIPXVFZSA-N 1 2 466.538 2.641 50 0 JFAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)c3ccco3)CC2)N(C)C(=O)N[C@H]1c1ccccc1 ZINC000035992853 569745182 /nfs/dbraw/zinc/74/51/82/569745182.db2.gz HPGNSMHIYFYDFS-QFIPXVFZSA-N 1 2 466.538 2.641 50 0 JFAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)NC(C)(C)C)CC2)N(C)C(=O)N[C@H]1c1ccccc1F ZINC000036003960 569746858 /nfs/dbraw/zinc/74/68/58/569746858.db2.gz QDFUQJYQSVKJQH-NRFANRHFSA-N 1 2 489.592 2.855 50 0 JFAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)NC(C)(C)C)CC2)N(C)C(=O)N[C@H]1c1ccccc1F ZINC000036003960 569746859 /nfs/dbraw/zinc/74/68/59/569746859.db2.gz QDFUQJYQSVKJQH-NRFANRHFSA-N 1 2 489.592 2.855 50 0 JFAALO CCNC(=O)N1CCC[N@H+](CC2=C(C(=O)OCC)[C@@H](c3ccc(Cl)cc3)NC(=O)N2CC)CC1 ZINC000036014007 569748894 /nfs/dbraw/zinc/74/88/94/569748894.db2.gz FRRILHQQFFWUEN-OAQYLSRUSA-N 1 2 492.020 2.981 50 0 JFAALO CCNC(=O)N1CCC[N@@H+](CC2=C(C(=O)OCC)[C@@H](c3ccc(Cl)cc3)NC(=O)N2CC)CC1 ZINC000036014007 569748896 /nfs/dbraw/zinc/74/88/96/569748896.db2.gz FRRILHQQFFWUEN-OAQYLSRUSA-N 1 2 492.020 2.981 50 0 JFAALO CCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CC[NH+](Cc4ccc(Cl)cc4)CC3)C2=O)cc1 ZINC000100095677 569752869 /nfs/dbraw/zinc/75/28/69/569752869.db2.gz OFWLZCKEIHVNHH-OAQYLSRUSA-N 1 2 455.942 2.966 50 0 JFAALO CN(C)c1cc(CNC(=O)c2sccc2S(=O)(=O)N2CCc3ccccc3C2)cc[nH+]1 ZINC000036393362 569774684 /nfs/dbraw/zinc/77/46/84/569774684.db2.gz WQRQEAOWUQLUQK-UHFFFAOYSA-N 1 2 456.593 2.886 50 0 JFAALO Cc1cc(N2CCN(CC(=O)Nc3cc(Cl)ccc3-n3cncn3)CC2)nc(C(C)C)[nH+]1 ZINC000036451057 569776222 /nfs/dbraw/zinc/77/62/22/569776222.db2.gz HBBAFJVAPRSRPF-UHFFFAOYSA-N 1 2 454.966 2.903 50 0 JFAALO CC[NH+]1CCN(C(=O)Cn2c3ccccc3s/c2=N\C(=O)c2ccc(OC)c(OC)c2)CC1 ZINC000037427664 569789571 /nfs/dbraw/zinc/78/95/71/569789571.db2.gz YWAUGVCIJYDXJL-IZHYLOQSSA-N 1 2 468.579 2.625 50 0 JFAALO O=C(NCc1ccccc1Cn1cc[nH+]c1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 ZINC000040023596 569814022 /nfs/dbraw/zinc/81/40/22/569814022.db2.gz ZNPCTWBGCPUQDT-FQEVSTJZSA-N 1 2 456.543 2.788 50 0 JFAALO C[C@H](OC[C@@H](O)C[NH+]1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1ccc(Cl)cc1 ZINC000040023678 569814034 /nfs/dbraw/zinc/81/40/34/569814034.db2.gz IBBHPIMJIOMVAY-AVRDEDQJSA-N 1 2 453.004 2.926 50 0 JFAALO CCCn1c(N)c(C(=O)C[N@H+](CCC)[C@@H](C)c2ccccc2Br)c(=O)[nH]c1=O ZINC000040122955 569816728 /nfs/dbraw/zinc/81/67/28/569816728.db2.gz KWMPVVLHZBUTME-ZDUSSCGKSA-N 1 2 451.365 2.947 50 0 JFAALO CCCn1c(N)c(C(=O)C[N@@H+](CCC)[C@@H](C)c2ccccc2Br)c(=O)[nH]c1=O ZINC000040122955 569816730 /nfs/dbraw/zinc/81/67/30/569816730.db2.gz KWMPVVLHZBUTME-ZDUSSCGKSA-N 1 2 451.365 2.947 50 0 JFAALO COC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC[NH+]3CCOCC3)N2[C@@H]1c1ccc(C)cc1C ZINC000102762549 569822509 /nfs/dbraw/zinc/82/25/09/569822509.db2.gz QQQAJXPOXOYEGA-HSZRJFAPSA-N 1 2 484.622 2.890 50 0 JFAALO CCC1=C(C(=O)OC)[C@@H](c2cccs2)N2C(CC(=O)NCC[NH+]3CCOCC3)=CSC2=N1 ZINC000103408348 569834935 /nfs/dbraw/zinc/83/49/35/569834935.db2.gz CXYYUJJXJGCLPA-HXUWFJFHSA-N 1 2 476.624 2.725 50 0 JFAALO COC(=O)C1C(C[NH+]2CCC(NC(=O)OC(C)(C)C)CC2)=NC(=O)N[C@H]1c1ccc(C)cc1 ZINC000051318331 569851559 /nfs/dbraw/zinc/85/15/59/569851559.db2.gz HMEZMQCHEOIRSP-FQEVSTJZSA-N 1 2 458.559 2.765 50 0 JFAALO CCCn1c2ccc(S(=O)(=O)N(C)C)cc2nc1C[N@@H+]1CCC[C@@H]1CN1C[C@@H](C)O[C@H](C)C1 ZINC000109048792 569860533 /nfs/dbraw/zinc/86/05/33/569860533.db2.gz YXHWKPYAVWPRED-VAMGGRTRSA-N 1 2 477.675 2.770 50 0 JFAALO CCCn1c2ccc(S(=O)(=O)N(C)C)cc2nc1C[N@H+]1CCC[C@@H]1CN1C[C@@H](C)O[C@H](C)C1 ZINC000109048792 569860534 /nfs/dbraw/zinc/86/05/34/569860534.db2.gz YXHWKPYAVWPRED-VAMGGRTRSA-N 1 2 477.675 2.770 50 0 JFAALO CC[C@H](C)c1ccc(S(=O)(=O)N2C[C@@H](C(=O)N3CC[NH+](C)CC3)Oc3ccccc32)cc1 ZINC000229822387 570041311 /nfs/dbraw/zinc/04/13/11/570041311.db2.gz IHQCMEASNXPAQR-MBSDFSHPSA-N 1 2 457.596 2.930 50 0 JFAALO O=C([C@H]1CC[C@H](Cn2nnc3ccccc3c2=O)CC1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000238937226 570048154 /nfs/dbraw/zinc/04/81/54/570048154.db2.gz ULXXPRBPEMHEDN-XUTJKUGGSA-N 1 2 489.576 2.671 50 0 JFAALO COc1cc(N2C(=O)[C@@H]3[C@@H]4CCC[N@@H+]4[C@]4(C(=O)Nc5ccc(Cl)cc54)[C@H]3C2=O)cc(OC)c1OC ZINC000245226408 570055053 /nfs/dbraw/zinc/05/50/53/570055053.db2.gz VVTHMNLMKPXMCH-MZYVBUQCSA-N 1 2 497.935 2.797 50 0 JFAALO COc1cc(N2C(=O)[C@@H]3[C@@H]4CCC[N@H+]4[C@]4(C(=O)Nc5ccc(Cl)cc54)[C@H]3C2=O)cc(OC)c1OC ZINC000245226408 570055054 /nfs/dbraw/zinc/05/50/54/570055054.db2.gz VVTHMNLMKPXMCH-MZYVBUQCSA-N 1 2 497.935 2.797 50 0 JFAALO CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@@H+](Cc2cccs2)C[C@H]2CCCO2)C1=O ZINC000245237719 570057333 /nfs/dbraw/zinc/05/73/33/570057333.db2.gz SRGMTCJVDYDIQU-JPYJTQIMSA-N 1 2 456.568 2.618 50 0 JFAALO CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@H+](Cc2cccs2)C[C@H]2CCCO2)C1=O ZINC000245237719 570057334 /nfs/dbraw/zinc/05/73/34/570057334.db2.gz SRGMTCJVDYDIQU-JPYJTQIMSA-N 1 2 456.568 2.618 50 0 JFAALO COc1ccc([C@H](CC(=O)NCCCn2cc[nH+]c2)c2c(O)cc(C)oc2=O)c(OC)c1OC ZINC000263584857 570170749 /nfs/dbraw/zinc/17/07/49/570170749.db2.gz BPQKEUJZIUBUPL-KRWDZBQOSA-N 1 2 471.510 2.605 50 0 biogenic JFAALO COc1ccc(C[NH+]2CCN(C(=O)CC3(n4cccc4)CCOCC3)CC2)c(OC)c1OC ZINC000263587211 570172162 /nfs/dbraw/zinc/17/21/62/570172162.db2.gz DKRJRJJZJLREKK-UHFFFAOYSA-N 1 2 457.571 2.754 50 0 JFAALO Cn1nc(C(=O)NC2CC[NH+](Cc3nnn4c3CO[C@H](c3ccccc3F)C4)CC2)c2ccccc21 ZINC000263615780 570172751 /nfs/dbraw/zinc/17/27/51/570172751.db2.gz FERVNCOVSSPPPD-DEOSSOPVSA-N 1 2 489.555 2.970 50 0 JFAALO O=C(NC1CC[NH+](Cc2nnn3c2CO[C@@H](c2ccccc2)C3)CC1)c1ccc2[nH]cnc2c1 ZINC000263619436 570173612 /nfs/dbraw/zinc/17/36/12/570173612.db2.gz YQDBFRKOUJMUOJ-XMMPIXPASA-N 1 2 457.538 2.820 50 0 JFAALO COc1ccc(C[C@]2(CCC(=O)N3CC[NH+](Cc4ccncc4)CC3)CCC(=O)N2)c(F)c1 ZINC000299767311 570175349 /nfs/dbraw/zinc/17/53/49/570175349.db2.gz FYKQMNAASSDHCZ-RUZDIDTESA-N 1 2 454.546 2.545 50 0 JFAALO Cn1cc[nH+]c1CN1CCN(C(=O)C[C@@]2(c3ccccc3Cl)CC(=O)N(C3CCCC3)C2=O)CC1 ZINC000299779518 570176345 /nfs/dbraw/zinc/17/63/45/570176345.db2.gz SCUJOSRNWYXKGN-SANMLTNESA-N 1 2 498.027 2.747 50 0 JFAALO COc1c2c(cc3c1[C@@H](c1c(=O)[nH]c(=S)n(-c4ccc(F)cc4)c1O)[N@H+](C)CC3)OCO2 ZINC000001322981 194085111 /nfs/dbraw/zinc/08/51/11/194085111.db2.gz LORQLYXYWVKRCK-KRWDZBQOSA-N 1 2 457.483 2.681 50 0 biogenic JFAALO COc1c2c(cc3c1[C@@H](c1c(=O)[nH]c(=S)n(-c4ccc(F)cc4)c1O)[N@@H+](C)CC3)OCO2 ZINC000001322981 194085114 /nfs/dbraw/zinc/08/51/14/194085114.db2.gz LORQLYXYWVKRCK-KRWDZBQOSA-N 1 2 457.483 2.681 50 0 biogenic JFAALO COC(=O)c1c2c(sc1NC(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)C[N@@H+](C)CC2 ZINC000003006890 194202076 /nfs/dbraw/zinc/20/20/76/194202076.db2.gz LGSWQUMMFYZPTB-UHFFFAOYSA-N 1 2 477.608 2.950 50 0 JFAALO COC(=O)c1c2c(sc1NC(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)C[N@H+](C)CC2 ZINC000003006890 194202078 /nfs/dbraw/zinc/20/20/78/194202078.db2.gz LGSWQUMMFYZPTB-UHFFFAOYSA-N 1 2 477.608 2.950 50 0 JFAALO C[N@@H+]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2C(N)=O)C1 ZINC000003006963 194202311 /nfs/dbraw/zinc/20/23/11/194202311.db2.gz VWUKTBCSKOZBPH-UHFFFAOYSA-N 1 2 476.624 2.652 50 0 JFAALO C[N@H+]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2C(N)=O)C1 ZINC000003006963 194202314 /nfs/dbraw/zinc/20/23/14/194202314.db2.gz VWUKTBCSKOZBPH-UHFFFAOYSA-N 1 2 476.624 2.652 50 0 JFAALO CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)Cn2c(C)[nH+]c3ccccc32)cc1 ZINC000003224548 194244004 /nfs/dbraw/zinc/24/40/04/194244004.db2.gz KDTDEKXSCZRUQZ-UHFFFAOYSA-N 1 2 458.540 2.557 50 0 JFAALO COc1cc2c(cc1OC)[C@H](C(=O)N1CCN(c3cccc[nH+]3)CC1)[C@@H](c1cccnc1)N(C)C2=O ZINC000004733666 194394525 /nfs/dbraw/zinc/39/45/25/194394525.db2.gz RLDQPYCLJJPHJC-LOSJGSFVSA-N 1 2 487.560 2.753 50 0 JFAALO COc1cc2c(cc1OC)[C@@H](C(=O)N1CCN(c3cccc[nH+]3)CC1)[C@@H](c1cccnc1)N(C)C2=O ZINC000004733657 194394593 /nfs/dbraw/zinc/39/45/93/194394593.db2.gz RLDQPYCLJJPHJC-JWQCQUIFSA-N 1 2 487.560 2.753 50 0 JFAALO Cc1[nH+]c2ccccc2n1CCNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000009913392 195022328 /nfs/dbraw/zinc/02/23/28/195022328.db2.gz PAYLGDFDTANORN-UHFFFAOYSA-N 1 2 498.605 2.723 50 0 JFAALO O=C(C[N@H+](Cc1ccco1)Cc1cccs1)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000009883932 195012350 /nfs/dbraw/zinc/01/23/50/195012350.db2.gz MZDJLVSCCYBVPN-UHFFFAOYSA-N 1 2 459.593 2.876 50 0 JFAALO O=C(C[N@@H+](Cc1ccco1)Cc1cccs1)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000009883932 195012351 /nfs/dbraw/zinc/01/23/51/195012351.db2.gz MZDJLVSCCYBVPN-UHFFFAOYSA-N 1 2 459.593 2.876 50 0 JFAALO C[C@@H](NC(=O)CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)[C@@H](c1ccccc1)[NH+]1CCOCC1 ZINC000012601508 195046889 /nfs/dbraw/zinc/04/68/89/195046889.db2.gz FVEACOGKFSDUMF-DVECYGJZSA-N 1 2 491.558 2.801 50 0 JFAALO Cn1cc[nH+]c1[C@H](NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1ccccc1F ZINC000012604201 195049050 /nfs/dbraw/zinc/04/90/50/195049050.db2.gz MJBLOGQEQUVULU-IVZQSRNASA-N 1 2 450.470 2.589 50 0 JFAALO COc1cccc([C@@H](NC(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)c2[nH+]ccn2C)c1 ZINC000012627272 195059820 /nfs/dbraw/zinc/05/98/20/195059820.db2.gz WCYKBACOLXCALZ-JOCHJYFZSA-N 1 2 486.569 2.874 50 0 JFAALO COc1ccccc1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)c1[nH+]ccn1C ZINC000012627400 195059837 /nfs/dbraw/zinc/05/98/37/195059837.db2.gz CXNOSYLQJZIQTJ-QFIPXVFZSA-N 1 2 468.579 2.735 50 0 JFAALO C[C@H](NC(=O)CSc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1)c1ccc2c(c1)CCCC2 ZINC000012633065 195065100 /nfs/dbraw/zinc/06/51/00/195065100.db2.gz SEOYMSKXRZMWNS-SFHVURJKSA-N 1 2 488.679 2.866 50 0 JFAALO C[C@@H](NC(=O)CSc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1)c1ccc2c(c1)CCCC2 ZINC000012633063 195065158 /nfs/dbraw/zinc/06/51/58/195065158.db2.gz SEOYMSKXRZMWNS-GOSISDBHSA-N 1 2 488.679 2.866 50 0 JFAALO O=C(Nc1ccc2c(c1)OCO2)C1CC[NH+](CN2C(=O)C(=O)N(CCC3=CCCCC3)C2=O)CC1 ZINC000012681635 195084334 /nfs/dbraw/zinc/08/43/34/195084334.db2.gz VNEAWOCGRVSGBR-UHFFFAOYSA-N 1 2 482.537 2.705 50 0 JFAALO Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000012683647 195085129 /nfs/dbraw/zinc/08/51/29/195085129.db2.gz OYZVEHPYECAAHI-UHFFFAOYSA-N 1 2 457.596 2.616 50 0 JFAALO O=C(c1cccc(S(=O)(=O)N2CCCCCC2)c1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000012687435 195086398 /nfs/dbraw/zinc/08/63/98/195086398.db2.gz POSZWJPQGLZGJB-UHFFFAOYSA-N 1 2 485.606 2.938 50 0 JFAALO C[C@@]1(CSc2ccccc2C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)NC(=O)NC1=O ZINC000012783292 195125946 /nfs/dbraw/zinc/12/59/46/195125946.db2.gz YEAMGOVGQKYBON-HJKZNEBBSA-N 1 2 464.591 2.848 50 0 JFAALO C[C@H](C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)[NH+]1CCC(C(=O)N(C)C)CC1 ZINC000012794636 195134762 /nfs/dbraw/zinc/13/47/62/195134762.db2.gz HNQJVAJLRNUISV-MRXNPFEDSA-N 1 2 485.050 2.642 50 0 JFAALO COc1c(Br)cc(Cl)cc1S(=O)(=O)NC[C@H](C(C)C)[NH+]1CCOCC1 ZINC000012871020 195163324 /nfs/dbraw/zinc/16/33/24/195163324.db2.gz HUEJRIAKEGRBKV-CQSZACIVSA-N 1 2 455.802 2.746 50 0 JFAALO O=C([C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CC[NH+](Cc2ccccc2F)CC1 ZINC000020608526 195182084 /nfs/dbraw/zinc/18/20/84/195182084.db2.gz GMUCBVZMYGLRQO-LJQANCHMSA-N 1 2 463.550 2.710 50 0 JFAALO COc1ccc(C[NH+]2CCN(C(=O)/C=C3\Sc4ccccc4NC3=O)CC2)c(OC)c1OC ZINC000020727220 195208199 /nfs/dbraw/zinc/20/81/99/195208199.db2.gz ZQJIQZXOJDUNOV-ZHZULCJRSA-N 1 2 469.563 2.985 50 0 JFAALO CC[N@H+](CC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O)Cc1ccc(Br)s1 ZINC000020814853 195229356 /nfs/dbraw/zinc/22/93/56/195229356.db2.gz AODYCBKLVVDQBE-UHFFFAOYSA-N 1 2 491.411 2.706 50 0 JFAALO CC[N@@H+](CC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O)Cc1ccc(Br)s1 ZINC000020814853 195229359 /nfs/dbraw/zinc/22/93/59/195229359.db2.gz AODYCBKLVVDQBE-UHFFFAOYSA-N 1 2 491.411 2.706 50 0 JFAALO COc1ccc(/C=C2/Sc3ccc(C(=O)NCC[NH+]4CCOCC4)cc3NC2=O)cc1OC ZINC000020736547 195213083 /nfs/dbraw/zinc/21/30/83/195213083.db2.gz MXPZUJCEJSKNEX-HYARGMPZSA-N 1 2 469.563 2.851 50 0 JFAALO Ic1ccc(Nc2nc(NCC[NH+]3CCOCC3)nc(N3CCCC3)n2)cc1 ZINC000020757258 195216408 /nfs/dbraw/zinc/21/64/08/195216408.db2.gz VBDYHUJBWMULNK-UHFFFAOYSA-N 1 2 495.369 2.564 50 0 JFAALO COc1ccc(C[N@H+]2CCc3nnc([C@H](C)NC(=O)C4CCOCC4)n3CC2)c(Cl)c1OC ZINC000020774649 195223729 /nfs/dbraw/zinc/22/37/29/195223729.db2.gz AACFJIMIXVYVBD-HNNXBMFYSA-N 1 2 477.993 2.611 50 0 JFAALO COc1ccc(C[N@@H+]2CCc3nnc([C@H](C)NC(=O)C4CCOCC4)n3CC2)c(Cl)c1OC ZINC000020774649 195223732 /nfs/dbraw/zinc/22/37/32/195223732.db2.gz AACFJIMIXVYVBD-HNNXBMFYSA-N 1 2 477.993 2.611 50 0 JFAALO COCCN1C(=O)C[C@](CC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)(c2ccccc2F)C1=O ZINC000020910324 195245978 /nfs/dbraw/zinc/24/59/78/195245978.db2.gz MEVCLVNJPBPGER-NRTJEHLZSA-N 1 2 493.579 2.717 50 0 JFAALO Cc1cccc(C(=O)Nc2nc3c(s2)C(=O)C[C@@H](C(=O)NCCC[NH+]2CCOCC2)C3)c1C ZINC000020914895 195246364 /nfs/dbraw/zinc/24/63/64/195246364.db2.gz FMQXQBIWNKZRIA-KRWDZBQOSA-N 1 2 470.595 2.596 50 0 JFAALO O=C(CCc1nnc(-c2ccc3c(c2)OCO3)o1)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000020997951 195264819 /nfs/dbraw/zinc/26/48/19/195264819.db2.gz RPCHBMBNMDAYJY-UHFFFAOYSA-N 1 2 450.495 2.621 50 0 JFAALO COc1ccc(N2C[C@@H](C(=O)N3CC[NH+](Cc4cc(=O)oc5cc(C)ccc45)CC3)CC2=O)cc1 ZINC000021173269 195289432 /nfs/dbraw/zinc/28/94/32/195289432.db2.gz NZLTZWPUQFLVKD-FQEVSTJZSA-N 1 2 475.545 2.807 50 0 JFAALO COc1ccc(N2C[C@H](C(=O)N3CC[NH+](Cc4cc(=O)oc5cc(C)ccc45)CC3)CC2=O)cc1 ZINC000021173277 195289511 /nfs/dbraw/zinc/28/95/11/195289511.db2.gz NZLTZWPUQFLVKD-HXUWFJFHSA-N 1 2 475.545 2.807 50 0 JFAALO O=c1[nH]c(CSc2nc3ccccc3c(=O)n2CCC[NH+]2CCOCC2)nc2ccsc21 ZINC000021455640 195301809 /nfs/dbraw/zinc/30/18/09/195301809.db2.gz WRVPTSXHUZSKEX-UHFFFAOYSA-N 1 2 469.592 2.709 50 0 JFAALO O=C(NCC[NH+]1CCN(c2cccc(Cl)c2)CC1)c1nnc(-c2ccc3c(c2)OCO3)o1 ZINC000058137053 195366248 /nfs/dbraw/zinc/36/62/48/195366248.db2.gz AMZRSVMPVXVPIG-UHFFFAOYSA-N 1 2 455.902 2.671 50 0 JFAALO COCc1nc(=O)c2c(C)c(C(=O)N[C@H](c3[nH+]ccn3C)c3cccc(OC)c3)sc2[nH]1 ZINC000058305154 195376496 /nfs/dbraw/zinc/37/64/96/195376496.db2.gz TWFDUMUBSJDKKG-KRWDZBQOSA-N 1 2 453.524 2.701 50 0 JFAALO CC(=O)c1ccc(S(=O)(=O)NCCC(=O)N[C@@H](c2[nH+]ccn2C)c2ccc(Cl)cc2)cc1 ZINC000022749786 518407567 /nfs/dbraw/zinc/40/75/67/518407567.db2.gz NNRVIADZOYDDQR-OAQYLSRUSA-N 1 2 474.970 2.850 50 0 JFAALO CC(C)C[C@@]1(c2ccccc2)NC(=O)N(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C1=O ZINC000022918551 519291397 /nfs/dbraw/zinc/29/13/97/519291397.db2.gz NLUIOVSXLIDXCW-SANMLTNESA-N 1 2 464.566 2.984 50 0 JFAALO CCCCN(C)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2cc(OC)ccc2OC)c1 ZINC000033033237 520393998 /nfs/dbraw/zinc/39/39/98/520393998.db2.gz LBGKNYFIHQETGD-UHFFFAOYSA-N 1 2 490.626 2.786 50 0 JFAALO CCN(CC)C(=O)CO[C@H]1CN(CCc2ccccc2)C(=O)C[N@H+](Cc2ccc(O)cc2)C1 ZINC000014748530 520490738 /nfs/dbraw/zinc/49/07/38/520490738.db2.gz UZJJRGJHBRSNLT-XMMPIXPASA-N 1 2 453.583 2.533 50 0 JFAALO CCN(CC)C(=O)CO[C@H]1CN(CCc2ccccc2)C(=O)C[N@@H+](Cc2ccc(O)cc2)C1 ZINC000014748530 520490748 /nfs/dbraw/zinc/49/07/48/520490748.db2.gz UZJJRGJHBRSNLT-XMMPIXPASA-N 1 2 453.583 2.533 50 0 JFAALO CC1(c2ccccc2)COC2(OC1)c1ccccc1N(C[NH+]1CCC3(CC1)OCCO3)C2=O ZINC000012402439 520785174 /nfs/dbraw/zinc/78/51/74/520785174.db2.gz NYIGSRVUVFGHCQ-UHFFFAOYSA-N 1 2 450.535 2.987 50 0 JFAALO CCN(CC)c1cc(COC)nc(SCc2cccc(C(=O)NCC[NH+]3CCOCC3)c2)n1 ZINC000036061605 520875693 /nfs/dbraw/zinc/87/56/93/520875693.db2.gz IQOKUENMAXDDBO-UHFFFAOYSA-N 1 2 473.643 2.824 50 0 JFAALO CC1CCC(NC(=O)[C@]2(C)Cn3c4ccoc4cc3C(=O)N2CCC[NH+]2CCOCC2)CC1 ZINC000021811079 520951418 /nfs/dbraw/zinc/95/14/18/520951418.db2.gz SZCZWSITCKTMMC-BRVOVERQSA-N 1 2 456.587 2.866 50 0 JFAALO CCOc1ccccc1C[N@@H+]1C[C@H](n2cc(C(=O)OC)nn2)C[C@H]1C(=O)NCc1ccc(OC)cc1 ZINC000014958401 521487811 /nfs/dbraw/zinc/48/78/11/521487811.db2.gz YRFTZLPCTRZBQF-OFNKIYASSA-N 1 2 493.564 2.604 50 0 JFAALO CCOc1ccccc1C[N@H+]1C[C@H](n2cc(C(=O)OC)nn2)C[C@H]1C(=O)NCc1ccc(OC)cc1 ZINC000014958401 521487817 /nfs/dbraw/zinc/48/78/17/521487817.db2.gz YRFTZLPCTRZBQF-OFNKIYASSA-N 1 2 493.564 2.604 50 0 JFAALO CCCn1c(CCC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)nc2cc(S(N)(=O)=O)ccc21 ZINC000023935395 521628430 /nfs/dbraw/zinc/62/84/30/521628430.db2.gz DOSNJMVJOABTLK-RMKNXTFCSA-N 1 2 495.649 2.884 50 0 JFAALO CNC(=O)c1cn(CCCc2ccccc2)cc(C(=O)NCc2cn3ccc(C)cc3[nH+]2)c1=O ZINC000012242485 521925174 /nfs/dbraw/zinc/92/51/74/521925174.db2.gz LSPRZBKFTRGWOC-UHFFFAOYSA-N 1 2 457.534 2.727 50 0 JFAALO CC[C@H](C)[C@H]1[NH2+]C2(CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)N(CCCOC)C1=O ZINC000036028163 522010823 /nfs/dbraw/zinc/01/08/23/522010823.db2.gz JKNGSECSRMVHOO-QFBILLFUSA-N 1 2 458.024 2.704 50 0 JFAALO COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCc3cccc(C(F)(F)F)c3)[N@H+](Cc3cccnc3)C2)nn1 ZINC000014880097 522326397 /nfs/dbraw/zinc/32/63/97/522326397.db2.gz VWJQSQZKAONJLM-QUCCMNQESA-N 1 2 488.470 2.611 50 0 JFAALO COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCc3cccc(C(F)(F)F)c3)[N@@H+](Cc3cccnc3)C2)nn1 ZINC000014880097 522326405 /nfs/dbraw/zinc/32/64/05/522326405.db2.gz VWJQSQZKAONJLM-QUCCMNQESA-N 1 2 488.470 2.611 50 0 JFAALO CN(CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)S(=O)(=O)c1ccc2ccccc2c1 ZINC000016187613 522439307 /nfs/dbraw/zinc/43/93/07/522439307.db2.gz PYBTWEUKWDJOHL-UHFFFAOYSA-N 1 2 481.574 2.533 50 0 JFAALO COc1ccc(-n2nc3nc(NCC[NH+]4CCOCC4)nc(-c4cccc(OC)c4)c3c2N)cc1 ZINC000037361136 523350713 /nfs/dbraw/zinc/35/07/13/523350713.db2.gz LJPZWPAREAKBEH-UHFFFAOYSA-N 1 2 475.553 2.826 50 0 JFAALO COc1ccccc1-n1cc(C[N@H+]2CC(=O)N(Cc3cccnc3)C[C@H](OCC3CC3)C2)cn1 ZINC000014741288 524303069 /nfs/dbraw/zinc/30/30/69/524303069.db2.gz FLKXCDPJTWPMCO-HSZRJFAPSA-N 1 2 461.566 2.916 50 0 JFAALO COc1ccccc1-n1cc(C[N@@H+]2CC(=O)N(Cc3cccnc3)C[C@H](OCC3CC3)C2)cn1 ZINC000014741288 524303075 /nfs/dbraw/zinc/30/30/75/524303075.db2.gz FLKXCDPJTWPMCO-HSZRJFAPSA-N 1 2 461.566 2.916 50 0 JFAALO COc1ccc(OC)c(CN(CCC[NH+]2CCOCC2)S(=O)(=O)c2ccc(NC(C)=O)cc2)c1 ZINC000020503065 524823339 /nfs/dbraw/zinc/82/33/39/524823339.db2.gz YRWVMPHSCMCRCX-UHFFFAOYSA-N 1 2 491.610 2.575 50 0 JFAALO Cc1cc(N2CCN(C(=O)CN(C)S(=O)(=O)c3ccc(Cl)cc3)CC2)nc(C(C)C)[nH+]1 ZINC000016103171 525072699 /nfs/dbraw/zinc/07/26/99/525072699.db2.gz ZAZDCXSYLIQTFB-UHFFFAOYSA-N 1 2 466.007 2.531 50 0 JFAALO Cc1ccc(NC(=O)[C@@H](c2ccccc2)N2CC[NH+](CC(=O)N3CCOCC3)CC2)cc1Cl ZINC000022791864 525196367 /nfs/dbraw/zinc/19/63/67/525196367.db2.gz SXQNBTBEUPUVML-XMMPIXPASA-N 1 2 471.001 2.805 50 0 JFAALO Cc1ccccc1NC(=O)c1nnc(COc2ccc(C(=O)NCC[NH+]3CCOCC3)cc2)s1 ZINC000033114297 525264902 /nfs/dbraw/zinc/26/49/02/525264902.db2.gz AWJKIUZFKRJBAD-UHFFFAOYSA-N 1 2 481.578 2.740 50 0 JFAALO COc1ccc([C@H](NC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)c2[nH+]ccn2C)cc1 ZINC000012507802 525370259 /nfs/dbraw/zinc/37/02/59/525370259.db2.gz YJRIAHCFAYHNQP-NRFANRHFSA-N 1 2 454.552 2.660 50 0 JFAALO Cc1ccc(OCc2c(C(=O)NCc3ccccn3)c(=O)cc(C)n2CC[NH+]2CCOCC2)cc1 ZINC000020451662 525444076 /nfs/dbraw/zinc/44/40/76/525444076.db2.gz SDZRHQZBXRCKJT-UHFFFAOYSA-N 1 2 476.577 2.701 50 0 JFAALO Cc1c(C(C)C)c(=O)n(-c2ccc(S(=O)(=O)N3CCN(c4cccc[nH+]4)CC3)cc2)n1C ZINC000012372067 525671105 /nfs/dbraw/zinc/67/11/05/525671105.db2.gz MZRBPRNBGUAGLQ-UHFFFAOYSA-N 1 2 455.584 2.514 50 0 JFAALO Cc1ccc(-n2ccn3c(CCCC(=O)N4CCN(c5cccc[nH+]5)CC4)nnc3c2=O)cc1C ZINC000035506101 525915249 /nfs/dbraw/zinc/91/52/49/525915249.db2.gz ONXPDCONUDISJR-UHFFFAOYSA-N 1 2 471.565 2.564 50 0 JFAALO C[C@H](C(=O)NC12CC3CC(CC(C3)C1)C2)[NH+]1CCN(Cc2nc3ccsc3c(=O)[nH]2)CC1 ZINC000022783326 526022208 /nfs/dbraw/zinc/02/22/08/526022208.db2.gz BOLCSTKSNZROST-LJQCHSNASA-N 1 2 455.628 2.988 50 0 JFAALO Cc1cc(=O)oc2c(C)c(OCC(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)ccc12 ZINC000020412125 526145044 /nfs/dbraw/zinc/14/50/44/526145044.db2.gz DUYHPFIIHXCLSG-UHFFFAOYSA-N 1 2 450.491 2.862 50 0 JFAALO Cc1csc(-c2cc(S(=O)(=O)N3CC[NH+](C(C)C)CC3)cn2CC(=O)N2CCCCC2)n1 ZINC000033307802 526299023 /nfs/dbraw/zinc/29/90/23/526299023.db2.gz HZUTYHBIKXYAKA-UHFFFAOYSA-N 1 2 479.672 2.647 50 0 JFAALO Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)NCc3cn4ccccc4[nH+]3)c12 ZINC000008709929 526305078 /nfs/dbraw/zinc/30/50/78/526305078.db2.gz WOQGREDRXCKAKW-QGZVFWFLSA-N 1 2 464.551 2.554 50 0 JFAALO O=C(NCc1coc(-c2cccs2)n1)c1ccc2c(c1)C(=O)N(CCC[NH+]1CCOCC1)C2=O ZINC000048302027 526809450 /nfs/dbraw/zinc/80/94/50/526809450.db2.gz IIKWMDHPLWGJFY-UHFFFAOYSA-N 1 2 480.546 2.651 50 0 JFAALO O=C(c1cncc(NS(=O)(=O)c2ccc(F)cc2)c1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000021748410 526881935 /nfs/dbraw/zinc/88/19/35/526881935.db2.gz GVZZPUYRYMXHDS-UHFFFAOYSA-N 1 2 454.527 2.980 50 0 JFAALO O=C(COCc1ccccc1)N1CC[NH+]([C@@H](C(=O)NCc2ccc3c(c2)OCO3)C2CCCC2)CC1 ZINC000036252789 526939857 /nfs/dbraw/zinc/93/98/57/526939857.db2.gz LGZMLNLMYSLNMY-HHHXNRCGSA-N 1 2 493.604 2.951 50 0 JFAALO Cc1[nH+]c2ccccc2n1CCNC(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1 ZINC000009378335 527168856 /nfs/dbraw/zinc/16/88/56/527168856.db2.gz HNBWXFCNFRLUSB-KRWDZBQOSA-N 1 2 476.986 2.885 50 0 JFAALO O=C(Nc1cccc(C(=O)NCC[NH+]2CCOCC2)c1)c1nnc(COc2ccc(F)cc2)s1 ZINC000033027705 527328160 /nfs/dbraw/zinc/32/81/60/527328160.db2.gz VFBJFWIMOHRLLJ-UHFFFAOYSA-N 1 2 485.541 2.571 50 0 JFAALO O=C(Nc1ccccc1F)c1nnc(COc2ccc(C(=O)NCC[NH+]3CCOCC3)cc2)s1 ZINC000033114328 527422990 /nfs/dbraw/zinc/42/29/90/527422990.db2.gz MZMGQTFABGZQLV-UHFFFAOYSA-N 1 2 485.541 2.571 50 0 JFAALO Nc1c(C(=O)NCc2ccccc2Cl)nsc1C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000033171896 527428253 /nfs/dbraw/zinc/42/82/53/527428253.db2.gz CYZQOCBLBKVEPO-UHFFFAOYSA-N 1 2 456.959 2.666 50 0 JFAALO Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)c2cc(-c3ccccc3)c(N3CCOCC3)s2)CC1 ZINC000014731304 527586706 /nfs/dbraw/zinc/58/67/06/527586706.db2.gz DWQULRVKPXOFMG-UHFFFAOYSA-N 1 2 489.605 2.891 50 0 JFAALO COC(=O)c1ccccc1NC(=O)CSc1nnc(CCc2[nH]c3ccccc3[nH+]2)n1C ZINC000000929951 553867546 /nfs/dbraw/zinc/86/75/46/553867546.db2.gz XZHDGRBTRZYJKT-UHFFFAOYSA-N 1 2 450.524 2.994 50 0 JFAALO O=C(NCC[NH+]1CCOCC1)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1 ZINC000003209087 554431081 /nfs/dbraw/zinc/43/10/81/554431081.db2.gz PHLMAJVAYXASNC-UHFFFAOYSA-N 1 2 457.474 2.568 50 0 JFAALO C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)C[N@@H+]2CCC[C@@H]2c2ccc3c(c2)OCCO3)C1=O ZINC000008942373 554832182 /nfs/dbraw/zinc/83/21/82/554832182.db2.gz FGTDBTKNSGMOBC-IBVKSMDESA-N 1 2 478.549 2.569 50 0 JFAALO C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)C[N@H+]2CCC[C@@H]2c2ccc3c(c2)OCCO3)C1=O ZINC000008942373 554832184 /nfs/dbraw/zinc/83/21/84/554832184.db2.gz FGTDBTKNSGMOBC-IBVKSMDESA-N 1 2 478.549 2.569 50 0 JFAALO CNC(=O)c1ccc(C[N@H+](C)CC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 ZINC000008945516 554833505 /nfs/dbraw/zinc/83/35/05/554833505.db2.gz NAWRIQXZKQXMFD-UHFFFAOYSA-N 1 2 472.611 2.681 50 0 JFAALO CNC(=O)c1ccc(C[N@@H+](C)CC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 ZINC000008945516 554833507 /nfs/dbraw/zinc/83/35/07/554833507.db2.gz NAWRIQXZKQXMFD-UHFFFAOYSA-N 1 2 472.611 2.681 50 0 JFAALO COc1ccc(NC(=O)C[NH+]2CCC(C(=O)Nc3cccc(NC(C)=O)c3)CC2)c(OC)c1 ZINC000009071248 554886266 /nfs/dbraw/zinc/88/62/66/554886266.db2.gz SWNIUXNHARVJPW-UHFFFAOYSA-N 1 2 454.527 2.951 50 0 JFAALO CCCCc1[nH+]c2ccccc2n1CC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000009155973 554946074 /nfs/dbraw/zinc/94/60/74/554946074.db2.gz JTSCIWVSWGGTKX-UHFFFAOYSA-N 1 2 470.595 2.716 50 0 JFAALO O=C(Cn1ccc2cc(S(=O)(=O)N3CCCCC3)ccc21)N1CCN(c2cccc[nH+]2)CC1 ZINC000009276399 555048237 /nfs/dbraw/zinc/04/82/37/555048237.db2.gz CVOZVUAKYAOPPS-UHFFFAOYSA-N 1 2 467.595 2.560 50 0 JFAALO COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCC[N@@H+]2[C@@]32C(=O)Nc3ccc(Br)cc32)cc1 ZINC000009303358 555076551 /nfs/dbraw/zinc/07/65/51/555076551.db2.gz ZCKINYWZIMYPQQ-QPXQOZNCSA-N 1 2 482.334 2.889 50 0 JFAALO COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCC[N@H+]2[C@@]32C(=O)Nc3ccc(Br)cc32)cc1 ZINC000009303358 555076552 /nfs/dbraw/zinc/07/65/52/555076552.db2.gz ZCKINYWZIMYPQQ-QPXQOZNCSA-N 1 2 482.334 2.889 50 0 JFAALO COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@H]3c1c(=O)[nH]c(=O)n(-c2ccc(Br)cc2)c1O ZINC000009331999 555101450 /nfs/dbraw/zinc/10/14/50/555101450.db2.gz AUPRZUALWJYSNS-IBGZPJMESA-N 1 2 483.322 2.719 50 0 biogenic JFAALO Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@H](c1[nH+]ccn1C)c1ccc(Cl)cc1 ZINC000009367082 555128888 /nfs/dbraw/zinc/12/88/88/555128888.db2.gz DBCWTXGCYHISQQ-NRFANRHFSA-N 1 2 488.997 2.922 50 0 JFAALO CCCC[N@H+](CCNC(=O)c1nn(C)c2c1CS(=O)(=O)c1ccccc1-2)Cc1ccco1 ZINC000009405595 555164882 /nfs/dbraw/zinc/16/48/82/555164882.db2.gz VYAIHUVETMFIPD-UHFFFAOYSA-N 1 2 456.568 3.000 50 0 JFAALO CCCC[N@@H+](CCNC(=O)c1nn(C)c2c1CS(=O)(=O)c1ccccc1-2)Cc1ccco1 ZINC000009405595 555164884 /nfs/dbraw/zinc/16/48/84/555164884.db2.gz VYAIHUVETMFIPD-UHFFFAOYSA-N 1 2 456.568 3.000 50 0 JFAALO O=C(C[N@@H+]1CCc2cc3c(cc2C1)OCCCO3)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000009429977 555197254 /nfs/dbraw/zinc/19/72/54/555197254.db2.gz XFEZMWWMLORZDT-UHFFFAOYSA-N 1 2 471.579 2.629 50 0 JFAALO O=C(C[N@H+]1CCc2cc3c(cc2C1)OCCCO3)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000009429977 555197256 /nfs/dbraw/zinc/19/72/56/555197256.db2.gz XFEZMWWMLORZDT-UHFFFAOYSA-N 1 2 471.579 2.629 50 0 JFAALO Cn1cccc1[C@@H]1CCC[N@@H+]1CC(=O)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O ZINC000009459855 555227444 /nfs/dbraw/zinc/22/74/44/555227444.db2.gz FWGXLYFFQHVXMR-QFIPXVFZSA-N 1 2 457.534 2.689 50 0 JFAALO Cn1cccc1[C@@H]1CCC[N@H+]1CC(=O)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O ZINC000009459855 555227447 /nfs/dbraw/zinc/22/74/47/555227447.db2.gz FWGXLYFFQHVXMR-QFIPXVFZSA-N 1 2 457.534 2.689 50 0 JFAALO Cc1nn(-c2ccccc2)c(C)c1C[N@H+](C)CC(=O)NC(=O)NC[C@H]1COc2ccccc2O1 ZINC000009465336 555239327 /nfs/dbraw/zinc/23/93/27/555239327.db2.gz HGXMDGKBMFROPI-FQEVSTJZSA-N 1 2 463.538 2.587 50 0 JFAALO Cc1nn(-c2ccccc2)c(C)c1C[N@@H+](C)CC(=O)NC(=O)NC[C@H]1COc2ccccc2O1 ZINC000009465336 555239331 /nfs/dbraw/zinc/23/93/31/555239331.db2.gz HGXMDGKBMFROPI-FQEVSTJZSA-N 1 2 463.538 2.587 50 0 JFAALO O=C(c1cccc(Nc2nc3ccccc3n3nnnc23)c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000009561277 555358873 /nfs/dbraw/zinc/35/88/73/555358873.db2.gz GGQIWRYZWPVJIO-UHFFFAOYSA-N 1 2 451.494 2.774 50 0 JFAALO COc1ccc(OC)c2c1CN(c1cc[nH+]c(N3Cc4c(OC)ccc(OC)c4[C@H](O)C3)n1)C[C@H]2O ZINC000013164803 555366798 /nfs/dbraw/zinc/36/67/98/555366798.db2.gz GGXYHYVKUYVEOU-QZTJIDSGSA-N 1 2 494.548 2.618 50 0 JFAALO COc1cc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)c(OC)cc1Br ZINC000019850469 555510876 /nfs/dbraw/zinc/51/08/76/555510876.db2.gz PFRAJEQBCSHYHS-UHFFFAOYSA-N 1 2 455.374 2.973 50 0 JFAALO Cc1nn(-c2ccccc2)c(C)c1C[N@@H+](C)CC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1 ZINC000009823970 555525092 /nfs/dbraw/zinc/52/50/92/555525092.db2.gz HZSZXICVBDQTRB-UHFFFAOYSA-N 1 2 455.584 2.810 50 0 JFAALO Cc1nn(-c2ccccc2)c(C)c1C[N@H+](C)CC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1 ZINC000009823970 555525097 /nfs/dbraw/zinc/52/50/97/555525097.db2.gz HZSZXICVBDQTRB-UHFFFAOYSA-N 1 2 455.584 2.810 50 0 JFAALO COc1ccc(Cl)cc1Nc1nc(N)nc(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)n1 ZINC000019899239 555534795 /nfs/dbraw/zinc/53/47/95/555534795.db2.gz SDYWNGAXUBBFLB-UHFFFAOYSA-N 1 2 483.960 2.906 50 0 JFAALO Cc1ccccc1CSC[C@H]1Nc2ccc(C(=O)NCC[NH+]3CCOCC3)cc2NC1=O ZINC000019925636 555540826 /nfs/dbraw/zinc/54/08/26/555540826.db2.gz GECDUNATXBEVEF-JOCHJYFZSA-N 1 2 454.596 2.723 50 0 JFAALO CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000019925760 555541148 /nfs/dbraw/zinc/54/11/48/555541148.db2.gz HJNPKQBPMPLBCD-UHFFFAOYSA-N 1 2 494.548 2.838 50 0 JFAALO Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCC[NH+]3CCOCC3)ccc2Cl)cc1 ZINC000019943370 555561517 /nfs/dbraw/zinc/56/15/17/555561517.db2.gz AWUJTCCUHOJFHP-UHFFFAOYSA-N 1 2 451.976 2.901 50 0 JFAALO CCn1c(=O)c([C@H]2[NH2+]CCc3ccccc32)c(O)nc1SCC(=O)Nc1ccc(OC)cc1 ZINC000013757788 555611600 /nfs/dbraw/zinc/61/16/00/555611600.db2.gz UAUJHVJWLGHIHV-NRFANRHFSA-N 1 2 466.563 2.943 50 0 JFAALO C[NH+](C)CCN(C(=O)CCS(=O)(=O)c1ccccc1)c1nc2cc3c(cc2s1)OCO3 ZINC000010065982 555614127 /nfs/dbraw/zinc/61/41/27/555614127.db2.gz JNWRLIDRYRLHPT-UHFFFAOYSA-N 1 2 461.565 2.784 50 0 JFAALO CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1 ZINC000013847118 555634031 /nfs/dbraw/zinc/63/40/31/555634031.db2.gz USGBEABEKYJRIL-DHZHZOJOSA-N 1 2 471.623 2.954 50 0 JFAALO Cc1ccc(S(=O)(=O)N(CC(=O)NCC[NH+]2CCOCC2)c2ccc(Cl)cc2C)cc1 ZINC000013945720 555657574 /nfs/dbraw/zinc/65/75/74/555657574.db2.gz SDRGLIONJVSREC-UHFFFAOYSA-N 1 2 466.003 2.601 50 0 JFAALO COc1ccc(-c2cc3ncn(CC(=O)N4CCN(c5cccc[nH+]5)CC4)c(=O)c3s2)cc1 ZINC000010278985 555671977 /nfs/dbraw/zinc/67/19/77/555671977.db2.gz JZIJYLVMYMWDIA-UHFFFAOYSA-N 1 2 461.547 2.877 50 0 JFAALO COc1ccc(C(=O)N[C@H]2CCCc3ccccc32)cc1S(=O)(=O)NCCC[NH+]1CCOCC1 ZINC000014083834 555682932 /nfs/dbraw/zinc/68/29/32/555682932.db2.gz SEMIHKATSOCBOZ-QFIPXVFZSA-N 1 2 487.622 2.503 50 0 JFAALO C[C@@H](OC[C@@H](O)C[NH+]1CCN(S(=O)(=O)c2cccc(F)c2)CC1)c1ccc(Cl)cc1 ZINC000014200866 555732565 /nfs/dbraw/zinc/73/25/65/555732565.db2.gz ZDYHUAWDWKAAFB-UZLBHIALSA-N 1 2 456.967 2.924 50 0 JFAALO O=C(COC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2)N1CCN(c2cccc[nH+]2)CC1 ZINC000010886707 555745317 /nfs/dbraw/zinc/74/53/17/555745317.db2.gz SBBQKDBOGZVPNB-UHFFFAOYSA-N 1 2 463.513 2.791 50 0 JFAALO O=C(COc1ccccc1C(=O)NCC[NH+]1CCOCC1)Nc1ccc(Br)cc1 ZINC000014254090 555755888 /nfs/dbraw/zinc/75/58/88/555755888.db2.gz WIEDJWCYDWYFAT-UHFFFAOYSA-N 1 2 462.344 2.529 50 0 JFAALO COc1ccccc1N1CC[NH+]([C@@H](c2cccs2)[C@H](C)NC(=O)C(=O)NCc2ccccn2)CC1 ZINC000020289687 555761311 /nfs/dbraw/zinc/76/13/11/555761311.db2.gz ZSTPMAMHMYXJSZ-YADARESESA-N 1 2 493.633 2.836 50 0 JFAALO Cn1c2ccc(S(=O)(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)cc2n(C)c1=O ZINC000020310776 555769479 /nfs/dbraw/zinc/76/94/79/555769479.db2.gz IBOTXGHNKIHMEL-UHFFFAOYSA-N 1 2 476.602 2.973 50 0 JFAALO COc1ccc2[nH]c3c([nH]c(=S)n(Cc4ccc(C(=O)N5CC[NH+](C)CC5)cc4)c3=O)c2c1 ZINC000020331247 555776073 /nfs/dbraw/zinc/77/60/73/555776073.db2.gz QYNCWVOHWIRXBM-UHFFFAOYSA-N 1 2 463.563 2.985 50 0 JFAALO C[C@H]1c2nc3ccccc3n2[C@H](CC(=O)NCC[NH+]2CCOCC2)C(=O)N1Cc1ccccc1 ZINC000020355548 555783969 /nfs/dbraw/zinc/78/39/69/555783969.db2.gz OEIBLKABEXOWEL-WMZHIEFXSA-N 1 2 461.566 2.519 50 0 JFAALO COc1cc(OC)cc(C(=O)N[C@@H](C(=O)NC2CC[NH+](CC(=O)Nc3ccccc3)CC2)C(C)C)c1 ZINC000011525859 555785735 /nfs/dbraw/zinc/78/57/35/555785735.db2.gz DOTGNRSDFFZACC-RUZDIDTESA-N 1 2 496.608 2.678 50 0 JFAALO O=C(NCc1ccc(C[NH+]2CCOCC2)o1)[C@H](Cc1ccccc1)N1Cc2ccccc2C1=O ZINC000020531276 555798781 /nfs/dbraw/zinc/79/87/81/555798781.db2.gz RVVVXLBIDQGFBF-VWLOTQADSA-N 1 2 459.546 2.995 50 0 JFAALO CCOC(=O)C1C(CN2CC[NH+](Cc3ccccc3)CC2)=NC(=O)N[C@@H]1c1ccc(F)cc1 ZINC000020557896 555809087 /nfs/dbraw/zinc/80/90/87/555809087.db2.gz DDABWWJSQKWWNW-HSZRJFAPSA-N 1 2 452.530 2.815 50 0 JFAALO CCOC(=O)C1C(C[NH+]2CCN(c3cccc(OC)c3)CC2)=NC(=O)N[C@H]1c1ccc(C)cc1 ZINC000020560222 555810914 /nfs/dbraw/zinc/81/09/14/555810914.db2.gz WEQGALVANDNOPP-DEOSSOPVSA-N 1 2 464.566 2.997 50 0 JFAALO CCOC(=O)C1C(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)=NC(=O)N[C@H]1c1ccc(C)cc1 ZINC000020560283 555811033 /nfs/dbraw/zinc/81/10/33/555811033.db2.gz RBEAOMUQUAXASP-VWLOTQADSA-N 1 2 492.576 2.713 50 0 JFAALO CCOC(=O)C1=C(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)NC(=O)N[C@H]1c1ccc(C)cc1 ZINC000020560283 555811034 /nfs/dbraw/zinc/81/10/34/555811034.db2.gz RBEAOMUQUAXASP-VWLOTQADSA-N 1 2 492.576 2.713 50 0 JFAALO CCOC(=O)C1C(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)=NC(=O)N[C@@H]1c1ccc(C)cc1 ZINC000020560281 555811071 /nfs/dbraw/zinc/81/10/71/555811071.db2.gz RBEAOMUQUAXASP-RUZDIDTESA-N 1 2 492.576 2.713 50 0 JFAALO CCOC(=O)C1=C(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)NC(=O)N[C@@H]1c1ccc(C)cc1 ZINC000020560281 555811073 /nfs/dbraw/zinc/81/10/73/555811073.db2.gz RBEAOMUQUAXASP-RUZDIDTESA-N 1 2 492.576 2.713 50 0 JFAALO COc1cccc(CN2C[C@@H](OCC3CC3)CN(C(=O)[C@H]3CCCN(c4cccc[nH+]4)C3)CC2=O)c1 ZINC000014536435 555825792 /nfs/dbraw/zinc/82/57/92/555825792.db2.gz QODSYTBYGNZWQV-UKILVPOCSA-N 1 2 492.620 2.973 50 0 JFAALO C[C@@H](OCc1ccccc1)[C@@H]1NC(=O)[C@H]2C[N@H+](Cc3cnn(-c4ccccc4Cl)c3)CCN2C1=O ZINC000014539203 555828929 /nfs/dbraw/zinc/82/89/29/555828929.db2.gz YWKITTYDEVCMIG-QFWMQHCXSA-N 1 2 493.995 2.642 50 0 JFAALO C[C@@H](OCc1ccccc1)[C@@H]1NC(=O)[C@H]2C[N@@H+](Cc3cnn(-c4ccccc4Cl)c3)CCN2C1=O ZINC000014539203 555828931 /nfs/dbraw/zinc/82/89/31/555828931.db2.gz YWKITTYDEVCMIG-QFWMQHCXSA-N 1 2 493.995 2.642 50 0 JFAALO COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CC[NH+](Cc1nc(C)c[nH]1)CC2 ZINC000014539861 555829726 /nfs/dbraw/zinc/82/97/26/555829726.db2.gz XQEJBUUCSKUOJW-UHFFFAOYSA-N 1 2 455.559 2.562 50 0 JFAALO CC[NH+](CC)c1ccc(NS(=O)(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2)cc1 ZINC000011858239 555837796 /nfs/dbraw/zinc/83/77/96/555837796.db2.gz MBZYCCBZMMULFN-OAHLLOKOSA-N 1 2 451.570 2.646 50 0 JFAALO COCc1ccc(C[N@H+]2CCc3c(C(=O)NCc4ccccc4OC)c(OC)cc(=O)n3CC2)o1 ZINC000020599354 555840968 /nfs/dbraw/zinc/84/09/68/555840968.db2.gz CZPITXVISSECFO-UHFFFAOYSA-N 1 2 481.549 2.593 50 0 JFAALO COCc1ccc(C[N@@H+]2CCc3c(C(=O)NCc4ccccc4OC)c(OC)cc(=O)n3CC2)o1 ZINC000020599354 555840970 /nfs/dbraw/zinc/84/09/70/555840970.db2.gz CZPITXVISSECFO-UHFFFAOYSA-N 1 2 481.549 2.593 50 0 JFAALO CC[NH+](CC)CCCNC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc3c(c1)OCO3)c2=O ZINC000020645450 555846591 /nfs/dbraw/zinc/84/65/91/555846591.db2.gz HTSBUDPZQVHWNC-UHFFFAOYSA-N 1 2 468.579 2.924 50 0 JFAALO COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ccc([NH+]2CCC(C)CC2)cc1 ZINC000011906397 555854128 /nfs/dbraw/zinc/85/41/28/555854128.db2.gz SMQQIJDEXSPKEH-UHFFFAOYSA-N 1 2 493.607 2.799 50 0 JFAALO Cc1ccc(S(=O)(=O)N2CC[NH+](CCC(=O)Nc3ccc(N4CCCC4=O)cc3)CC2)s1 ZINC000015098478 555876744 /nfs/dbraw/zinc/87/67/44/555876744.db2.gz FIDAHMUTZCKQDZ-UHFFFAOYSA-N 1 2 476.624 2.518 50 0 JFAALO Cc1nc(SCC(=O)NC[C@@H]2C[N@H+](Cc3ccccc3)CCO2)n(C[C@@H]2CCCO2)c1C ZINC000022131528 555880168 /nfs/dbraw/zinc/88/01/68/555880168.db2.gz POFLUMKCNNAFNA-FCHUYYIVSA-N 1 2 458.628 2.788 50 0 JFAALO Cc1nc(SCC(=O)NC[C@@H]2C[N@@H+](Cc3ccccc3)CCO2)n(C[C@@H]2CCCO2)c1C ZINC000022131528 555880170 /nfs/dbraw/zinc/88/01/70/555880170.db2.gz POFLUMKCNNAFNA-FCHUYYIVSA-N 1 2 458.628 2.788 50 0 JFAALO CCCCNC(=O)c1ccccc1-n1nnnc1[C@@H]1c2c(cc3c(c2OC)OCO3)CC[N@H+]1C ZINC000015415071 555906975 /nfs/dbraw/zinc/90/69/75/555906975.db2.gz WBZQXXRKPSLXSP-FQEVSTJZSA-N 1 2 464.526 2.507 50 0 biogenic JFAALO CCCCNC(=O)c1ccccc1-n1nnnc1[C@@H]1c2c(cc3c(c2OC)OCO3)CC[N@@H+]1C ZINC000015415071 555906978 /nfs/dbraw/zinc/90/69/78/555906978.db2.gz WBZQXXRKPSLXSP-FQEVSTJZSA-N 1 2 464.526 2.507 50 0 biogenic JFAALO Cc1cc(S(N)(=O)=O)cc(NC(=O)C[N@@H+]2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c1C ZINC000015524199 555913100 /nfs/dbraw/zinc/91/31/00/555913100.db2.gz WAEYFUKILNUULJ-UHFFFAOYSA-N 1 2 485.532 2.515 50 0 JFAALO Cc1cc(S(N)(=O)=O)cc(NC(=O)C[N@H+]2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c1C ZINC000015524199 555913104 /nfs/dbraw/zinc/91/31/04/555913104.db2.gz WAEYFUKILNUULJ-UHFFFAOYSA-N 1 2 485.532 2.515 50 0 JFAALO COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1NC(=O)c1cc(F)c(F)cc1Cl ZINC000015637992 555921075 /nfs/dbraw/zinc/92/10/75/555921075.db2.gz MRHRLRFKVCTTFZ-UHFFFAOYSA-N 1 2 459.902 2.815 50 0 JFAALO O=C(C[C@]1(c2ccccc2)CC(=O)N(CCn2cc[nH+]c2)C1=O)N(CC1CCC1)C[C@@H]1CCCO1 ZINC000012151193 555923738 /nfs/dbraw/zinc/92/37/38/555923738.db2.gz XXXBKMCBNYHZNU-WNCULLNHSA-N 1 2 478.593 2.778 50 0 JFAALO O=C(NCCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1)C(c1ccccc1)c1ccccc1 ZINC000012163237 555931911 /nfs/dbraw/zinc/93/19/11/555931911.db2.gz IQRMUQKTDXABAN-UHFFFAOYSA-N 1 2 478.618 2.872 50 0 JFAALO COc1ccc(OC)c2sc(N(CC[NH+](C)C)C(=O)c3ccc(S(C)(=O)=O)cc3)nc21 ZINC000012342340 555954892 /nfs/dbraw/zinc/95/48/92/555954892.db2.gz DKOSLRIRFZWOKB-UHFFFAOYSA-N 1 2 463.581 2.925 50 0 JFAALO O=C(NC[C@@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccc(F)cc2)CC1)C(=O)NC1CCCC1 ZINC000022851401 555957173 /nfs/dbraw/zinc/95/71/73/555957173.db2.gz TWBNOKGMOJXMCG-QFIPXVFZSA-N 1 2 482.556 2.593 50 0 JFAALO O=C(NC[C@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccc(F)cc2)CC1)C(=O)NC1CCCCC1 ZINC000022851427 555957644 /nfs/dbraw/zinc/95/76/44/555957644.db2.gz AXRQAKYEFMVICJ-HSZRJFAPSA-N 1 2 496.583 2.983 50 0 JFAALO O=C(CSc1nc(=O)n(CC[NH+]2CCOCC2)c2c1CCCC2)N1CCCc2ccccc21 ZINC000022909137 555966732 /nfs/dbraw/zinc/96/67/32/555966732.db2.gz AXGCETLUUUIULT-UHFFFAOYSA-N 1 2 468.623 2.526 50 0 JFAALO CN(C)C(=O)C[NH+]1CCN(CC(=O)Nc2cc(-c3ccc4c(c3)CCC4)nn2-c2ccccc2)CC1 ZINC000022920204 555974090 /nfs/dbraw/zinc/97/40/90/555974090.db2.gz WHIJQDFZPUDTDB-UHFFFAOYSA-N 1 2 486.620 2.672 50 0 JFAALO CN1c2ccc(S(=O)(=O)NCCC[NH+]3CCN(c4ccccc4F)CC3)cc2C(C)(C)C1=O ZINC000015731707 555975046 /nfs/dbraw/zinc/97/50/46/555975046.db2.gz ITJYUWUDRJNKQU-UHFFFAOYSA-N 1 2 474.602 2.570 50 0 JFAALO O=C(CN1CC[NH+](CC(=O)N2CCOCC2)CC1)Nc1ccc(Oc2ccccc2Cl)cc1 ZINC000022933355 555986018 /nfs/dbraw/zinc/98/60/18/555986018.db2.gz SODHRKAAYHSQTI-UHFFFAOYSA-N 1 2 472.973 2.547 50 0 JFAALO Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)C(=O)N2CC[NH+](C)CC2)cc1 ZINC000022996838 555996596 /nfs/dbraw/zinc/99/65/96/555996596.db2.gz MAGYKVZVSPLLJO-UHFFFAOYSA-N 1 2 479.002 2.954 50 0 JFAALO CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N2CC[NH+](Cc3ccsc3)CC2)c1 ZINC000012534160 556006399 /nfs/dbraw/zinc/00/63/99/556006399.db2.gz BBUCJPRGVDBQIT-UHFFFAOYSA-N 1 2 462.641 2.557 50 0 JFAALO COc1ccc(OC)c(NC(=O)C(=O)NC[C@H](c2cccc3ccccc32)[NH+]2CCOCC2)c1 ZINC000023107579 556008527 /nfs/dbraw/zinc/00/85/27/556008527.db2.gz GDMNNFIYGWZENM-HSZRJFAPSA-N 1 2 463.534 2.985 50 0 JFAALO COc1ccc(NC(=O)C(=O)NC[C@H](c2cccnc2)[N@@H+]2CCc3ccccc3C2)cc1OC ZINC000015882609 556057011 /nfs/dbraw/zinc/05/70/11/556057011.db2.gz JZUCDBVMEUHYFY-JOCHJYFZSA-N 1 2 460.534 2.953 50 0 JFAALO COc1ccc(NC(=O)C(=O)NC[C@H](c2cccnc2)[N@H+]2CCc3ccccc3C2)cc1OC ZINC000015882609 556057014 /nfs/dbraw/zinc/05/70/14/556057014.db2.gz JZUCDBVMEUHYFY-JOCHJYFZSA-N 1 2 460.534 2.953 50 0 JFAALO COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)nn(C[NH+]2C[C@H](C)C[C@@H](C)C2)c1=S)OC ZINC000012563915 556059112 /nfs/dbraw/zinc/05/91/12/556059112.db2.gz POIYOFHVVFGCTC-IAGOWNOFSA-N 1 2 497.687 2.886 50 0 JFAALO Cc1nnc(SCC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)n1Cc1ccccc1 ZINC000023466506 556073231 /nfs/dbraw/zinc/07/32/31/556073231.db2.gz RVCWSIGKONUHOZ-UHFFFAOYSA-N 1 2 465.579 2.800 50 0 JFAALO Cc1c(C)c(C)c(S(=O)(=O)NCCC(=O)Nc2nc3c(s2)C[N@H+](C)CC3)c(C)c1C ZINC000023609540 556080298 /nfs/dbraw/zinc/08/02/98/556080298.db2.gz NKJAUZZMZYNONL-UHFFFAOYSA-N 1 2 450.630 2.980 50 0 JFAALO Cc1c(C)c(C)c(S(=O)(=O)NCCC(=O)Nc2nc3c(s2)C[N@@H+](C)CC3)c(C)c1C ZINC000023609540 556080301 /nfs/dbraw/zinc/08/03/01/556080301.db2.gz NKJAUZZMZYNONL-UHFFFAOYSA-N 1 2 450.630 2.980 50 0 JFAALO COC(=O)c1cn(CC(=O)N2CC[NH+](CCOc3ccc(OC)cc3)CC2)c2ccccc12 ZINC000023641290 556081411 /nfs/dbraw/zinc/08/14/11/556081411.db2.gz XSEGFIFFEUYZGN-UHFFFAOYSA-N 1 2 451.523 2.660 50 0 JFAALO COc1cc(OC)cc(C(=O)N[C@H](C(=O)N2CC[NH+](Cc3ccc(OC)c(F)c3)CC2)C(C)C)c1 ZINC000023737830 556086913 /nfs/dbraw/zinc/08/69/13/556086913.db2.gz ZTTPBPGLVIAWAA-DEOSSOPVSA-N 1 2 487.572 2.950 50 0 JFAALO COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N2CC[NH+](Cc3ccncc3)CC2)cc1 ZINC000023800840 556088606 /nfs/dbraw/zinc/08/86/06/556088606.db2.gz GEEAQCKPJWEYCF-UHFFFAOYSA-N 1 2 480.590 2.873 50 0 JFAALO O=C(c1ccccc1S[C@H]1CCS(=O)(=O)C1)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000023866338 556094974 /nfs/dbraw/zinc/09/49/74/556094974.db2.gz CPXIFCJIVAUIRF-FQEVSTJZSA-N 1 2 472.632 2.859 50 0 JFAALO CC1CCN(S(=O)(=O)c2ccc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)cc2)CC1 ZINC000023873041 556096235 /nfs/dbraw/zinc/09/62/35/556096235.db2.gz SZRXNLAEEQEFQG-UHFFFAOYSA-N 1 2 485.606 2.794 50 0 JFAALO COc1ccc(C(=O)N2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)cc1S(=O)(=O)NC1CCCC1 ZINC000023882146 556098495 /nfs/dbraw/zinc/09/84/95/556098495.db2.gz CRVACYAJUSLNBI-UHFFFAOYSA-N 1 2 499.633 2.809 50 0 JFAALO Cc1cccc(-n2c(SCC(=O)N3CC[NH+](Cc4ccccc4)CC3)nnc2N2CCOCC2)c1 ZINC000023956150 556104581 /nfs/dbraw/zinc/10/45/81/556104581.db2.gz PFMSEBHZHCCXCC-UHFFFAOYSA-N 1 2 492.649 2.849 50 0 JFAALO CCOc1ccc(C[NH+]2CCN(C(=O)c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)CC2)cc1 ZINC000023989875 556113816 /nfs/dbraw/zinc/11/38/16/556113816.db2.gz QHYCKMMFYAYZSL-QHCPKHFHSA-N 1 2 487.622 2.501 50 0 JFAALO CCn1c(CN2CCCCCC2=O)nnc1SCC(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000023994738 556115091 /nfs/dbraw/zinc/11/50/91/556115091.db2.gz CGSDARGGFOZGOR-UHFFFAOYSA-N 1 2 470.643 2.637 50 0 JFAALO Cc1ccc(C2=NN(C(=O)CN3CC[NH+](CC(=O)NC(C)(C)C)CC3)[C@H](c3ccco3)C2)cc1 ZINC000024072216 556118805 /nfs/dbraw/zinc/11/88/05/556118805.db2.gz WJSHEVGYMQDBFU-QFIPXVFZSA-N 1 2 465.598 2.798 50 0 JFAALO COc1ccc(C(=O)N[C@H](C[NH+]2CCOCC2)c2ccc(C)cc2)cc1S(=O)(=O)N1CCCC1 ZINC000012907353 556126279 /nfs/dbraw/zinc/12/62/79/556126279.db2.gz VLPXUFYFUPNKPL-JOCHJYFZSA-N 1 2 487.622 2.591 50 0 JFAALO CC[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N(C)Cc3cccc(OC)c3)c2)CC1 ZINC000012911590 556130417 /nfs/dbraw/zinc/13/04/17/556130417.db2.gz MZOXKWFLZUEIDG-UHFFFAOYSA-N 1 2 466.003 2.947 50 0 JFAALO O=C(CSc1ccc2c(c1)CCC2)Nc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1 ZINC000024574190 556136832 /nfs/dbraw/zinc/13/68/32/556136832.db2.gz MDUMJCAASZRWEB-UHFFFAOYSA-N 1 2 489.663 2.907 50 0 JFAALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)c3cc(NC(C)=O)cc(NC(C)=O)c3)CC2)c1 ZINC000024664302 556144648 /nfs/dbraw/zinc/14/46/48/556144648.db2.gz OKCBGDBGYGMOSQ-UHFFFAOYSA-N 1 2 454.527 2.579 50 0 JFAALO CCN(Cc1cccc(F)c1)C(=O)C[N@@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000012941575 556154929 /nfs/dbraw/zinc/15/49/29/556154929.db2.gz IYQWDYIVYNCYSU-UHFFFAOYSA-N 1 2 451.539 2.710 50 0 JFAALO CCN(Cc1cccc(F)c1)C(=O)C[N@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000012941575 556154935 /nfs/dbraw/zinc/15/49/35/556154935.db2.gz IYQWDYIVYNCYSU-UHFFFAOYSA-N 1 2 451.539 2.710 50 0 JFAALO COCCn1cc2c(=O)n(-c3ccccc3)nc-2c(C(=O)N2CC[NH+](Cc3ccccc3F)CC2)c1 ZINC000016942978 556181352 /nfs/dbraw/zinc/18/13/52/556181352.db2.gz DKRHDXYNUXUEHQ-UHFFFAOYSA-N 1 2 489.551 2.882 50 0 JFAALO O=C(c1ccc(F)cc1)N1CCC(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)CC1 ZINC000013010631 556202982 /nfs/dbraw/zinc/20/29/82/556202982.db2.gz UQKXFAVXBXUUKE-UHFFFAOYSA-N 1 2 453.514 2.751 50 0 JFAALO O=C(c1cn(C[C@@H]2CCCO2)cc2c(=O)n(-c3ccccc3)nc1-2)N1CC[NH+](Cc2ccccn2)CC1 ZINC000017192380 556237325 /nfs/dbraw/zinc/23/73/25/556237325.db2.gz ZXYNVKIYUXYIKT-QHCPKHFHSA-N 1 2 498.587 2.671 50 0 JFAALO CCn1c(=O)c(C(=O)C[N@@H+](Cc2cccs2)C[C@@H]2CCCO2)c(N)n(Cc2ccccc2)c1=O ZINC000017307917 556255710 /nfs/dbraw/zinc/25/57/10/556255710.db2.gz SCGRWTYATOAPOX-IBGZPJMESA-N 1 2 482.606 2.586 50 0 JFAALO CCn1c(=O)c(C(=O)C[N@H+](Cc2cccs2)C[C@@H]2CCCO2)c(N)n(Cc2ccccc2)c1=O ZINC000017307917 556255712 /nfs/dbraw/zinc/25/57/12/556255712.db2.gz SCGRWTYATOAPOX-IBGZPJMESA-N 1 2 482.606 2.586 50 0 JFAALO COc1ccc(OC)c(S(=O)(=O)N2CC[NH+](C[C@H](O)CO[C@@H](C)c3ccc(Cl)cc3)CC2)c1 ZINC000026714445 556260202 /nfs/dbraw/zinc/26/02/02/556260202.db2.gz FTXNFKQEWJKOSJ-PXNSSMCTSA-N 1 2 499.029 2.802 50 0 JFAALO CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@H+](Cc2cc(OC)ccc2OC)C2CC2)C1=O ZINC000027604579 556301020 /nfs/dbraw/zinc/30/10/20/556301020.db2.gz OAOPLNXRRTVPMS-VWLOTQADSA-N 1 2 466.538 2.557 50 0 JFAALO CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@@H+](Cc2cc(OC)ccc2OC)C2CC2)C1=O ZINC000027604579 556301022 /nfs/dbraw/zinc/30/10/22/556301022.db2.gz OAOPLNXRRTVPMS-VWLOTQADSA-N 1 2 466.538 2.557 50 0 JFAALO O=C(NCCC[NH+]1CCOCC1)c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1 ZINC000028202064 556317364 /nfs/dbraw/zinc/31/73/64/556317364.db2.gz UNESRDYPDJIDIG-UHFFFAOYSA-N 1 2 482.400 2.702 50 0 JFAALO COc1ccc(-c2nnc(SCC(=O)N3CC[NH+](CCOc4ccccc4)CC3)n2C)cc1 ZINC000018974793 556326232 /nfs/dbraw/zinc/32/62/32/556326232.db2.gz DAABKZIKJUEQRF-UHFFFAOYSA-N 1 2 467.595 2.806 50 0 JFAALO O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000013120587 556333136 /nfs/dbraw/zinc/33/31/36/556333136.db2.gz YDDYAUKGPOXCJX-UHFFFAOYSA-N 1 2 471.623 2.627 50 0 JFAALO [NH2+]=C1NC(Nc2ccc(C(=O)[O-])cc2)=[NH+][C@@H](c2coc3ccc(Br)cc3c2=O)N1 ZINC000019330223 556342213 /nfs/dbraw/zinc/34/22/13/556342213.db2.gz KMKWSNUUVVMMPW-INIZCTEOSA-N 1 2 456.256 2.848 50 0 JFAALO COc1ccc2[nH]c3c(c2c1)CN(C(=O)C[NH+]1CCN(Cc2ccc4c(c2)OCO4)CC1)CC3 ZINC000019369998 556346661 /nfs/dbraw/zinc/34/66/61/556346661.db2.gz VYUFZCPLDUGDFT-UHFFFAOYSA-N 1 2 462.550 2.608 50 0 biogenic JFAALO COc1ccc2[nH]c3c(c2c1)CN(C(=O)CN1CC[NH+](Cc2ccc4c(c2)OCO4)CC1)CC3 ZINC000019369998 556346662 /nfs/dbraw/zinc/34/66/62/556346662.db2.gz VYUFZCPLDUGDFT-UHFFFAOYSA-N 1 2 462.550 2.608 50 0 biogenic JFAALO COC(=O)c1[nH]c2ccccc2c1NC(=O)[C@@H](C)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000019372321 556347493 /nfs/dbraw/zinc/34/74/93/556347493.db2.gz ARRZZKMPMOZTHY-MRXNPFEDSA-N 1 2 464.522 2.828 50 0 JFAALO COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000019372199 556347520 /nfs/dbraw/zinc/34/75/20/556347520.db2.gz VJAMPMOSJOGZNV-UHFFFAOYSA-N 1 2 464.522 2.748 50 0 JFAALO Cc1ccc(S(=O)(=O)N2CCC[N@@H+]([C@H](C)C(=O)Nc3ccc(N4CCOCC4)cc3)CC2)cc1 ZINC000013128516 556348004 /nfs/dbraw/zinc/34/80/04/556348004.db2.gz NNRKLGGQBJHDDW-OAQYLSRUSA-N 1 2 486.638 2.555 50 0 JFAALO Cc1ccc(S(=O)(=O)N2CCC[N@H+]([C@H](C)C(=O)Nc3ccc(N4CCOCC4)cc3)CC2)cc1 ZINC000013128516 556348007 /nfs/dbraw/zinc/34/80/07/556348007.db2.gz NNRKLGGQBJHDDW-OAQYLSRUSA-N 1 2 486.638 2.555 50 0 JFAALO O=C(c1ccc(N2CCOCC2)nc1)N1CC[NH+](Cc2ccc(OC(F)(F)F)cc2)CC1 ZINC000030125597 556363732 /nfs/dbraw/zinc/36/37/32/556363732.db2.gz YEZQACYOYDSUEU-UHFFFAOYSA-N 1 2 450.461 2.775 50 0 JFAALO COCCCN1C(=O)C[C@](CC(=O)N2CC[NH+](Cc3ccccn3)CC2)(c2ccccc2Cl)C1=O ZINC000019742147 556364531 /nfs/dbraw/zinc/36/45/31/556364531.db2.gz HBNVZYTXFASBDG-AREMUKBSSA-N 1 2 499.011 2.503 50 0 JFAALO O=C1c2ccccc2C(=O)N1c1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000019798844 556376196 /nfs/dbraw/zinc/37/61/96/556376196.db2.gz GAJBONLWYDQPRR-UHFFFAOYSA-N 1 2 461.543 2.994 50 0 JFAALO O=C(C[C@@H]1C(=O)N(CC[NH+]2CCOCC2)c2nc3ccccc3n21)Nc1ccc(F)c(F)c1 ZINC000019817477 556383843 /nfs/dbraw/zinc/38/38/43/556383843.db2.gz YLUNHDOKIKSFJY-HXUWFJFHSA-N 1 2 455.465 2.563 50 0 JFAALO COc1ccc(C[NH+]2CCN(C(=O)CC[C@@H]3NC(=O)c4ccccc4NC3=O)CC2)c(OC)c1OC ZINC000032123863 556426652 /nfs/dbraw/zinc/42/66/52/556426652.db2.gz CMUAWCUZFRTBSL-FQEVSTJZSA-N 1 2 496.564 2.537 50 0 biogenic JFAALO COc1c2c(c(NC(=O)c3nn(-c4ccc(Cl)cc4)ccc3=O)c3c1C[N@H+](C)CC3)OCO2 ZINC000032123927 556426666 /nfs/dbraw/zinc/42/66/66/556426666.db2.gz PPFMVEMBSWPPHC-UHFFFAOYSA-N 1 2 468.897 2.863 50 0 biogenic JFAALO COc1c2c(c(NC(=O)c3nn(-c4ccc(Cl)cc4)ccc3=O)c3c1C[N@@H+](C)CC3)OCO2 ZINC000032123927 556426667 /nfs/dbraw/zinc/42/66/67/556426667.db2.gz PPFMVEMBSWPPHC-UHFFFAOYSA-N 1 2 468.897 2.863 50 0 biogenic JFAALO O=C(CCNS(=O)(=O)c1cccc(C(F)(F)F)c1)NCc1cc[nH+]c(N2CCCC2)c1 ZINC000032905542 556530828 /nfs/dbraw/zinc/53/08/28/556530828.db2.gz NVTGWYBSCIOYNC-UHFFFAOYSA-N 1 2 456.490 2.685 50 0 JFAALO CC(=O)N1CC[NH+](CCNC(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2ccccc2)CC1 ZINC000032926563 556543754 /nfs/dbraw/zinc/54/37/54/556543754.db2.gz HOPIKTBQERZRID-OUKQBFOZSA-N 1 2 457.578 2.892 50 0 JFAALO COc1cccc([C@]2(CC(=O)N3CCN(c4cccc[nH+]4)CC3)CC(=O)N(C3CCCC3)C2=O)c1 ZINC000012079835 562959205 /nfs/dbraw/zinc/95/92/05/562959205.db2.gz QFHGITOIERIVCJ-MHZLTWQESA-N 1 2 476.577 2.768 50 0 JFAALO Cc1noc(/C=C/[NH+](C)C)c1S(=O)(=O)N1CCC[C@@H](C(=O)NCCc2ccc(C)cc2)C1 ZINC000049694013 563203143 /nfs/dbraw/zinc/20/31/43/563203143.db2.gz ZCDMTGBGCZKPRH-IZLCOFNUSA-N 1 2 460.600 2.583 50 0 JFAALO COc1ccccc1CNC(=O)C(=O)NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000056896264 563206262 /nfs/dbraw/zinc/20/62/62/563206262.db2.gz MCHHSWLALICWPO-DEOSSOPVSA-N 1 2 491.567 2.525 50 0 JFAALO CCOc1ccc(NC(=O)C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1S(=O)(=O)N1CCCC1 ZINC000061695599 563209576 /nfs/dbraw/zinc/20/95/76/563209576.db2.gz CYAKDAARMNUHPE-UHFFFAOYSA-N 1 2 490.601 2.770 50 0 JFAALO COc1ccccc1CCNC(=O)C(=O)NC[C@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000056945503 569592717 /nfs/dbraw/zinc/59/27/17/569592717.db2.gz XKOLOAZMIADEQP-HSZRJFAPSA-N 1 2 494.567 2.766 50 0 JFAALO COc1ccccc1CNC(=O)C(=O)NC[C@H](c1ccco1)[NH+]1CCN(c2ccccc2)CC1 ZINC000056945306 569592765 /nfs/dbraw/zinc/59/27/65/569592765.db2.gz BDOUUGBCLFDHOH-JOCHJYFZSA-N 1 2 462.550 2.584 50 0 JFAALO Cc1ccccc1Cn1c(N2CC[NH+](Cc3ccccc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000056952626 569593273 /nfs/dbraw/zinc/59/32/73/569593273.db2.gz BSJOXXITHPCNNK-UHFFFAOYSA-N 1 2 478.984 2.756 50 0 JFAALO CCCCCCn1c(N2CC[NH+](Cc3ccc(Cl)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000056952454 569593293 /nfs/dbraw/zinc/59/32/93/569593293.db2.gz TVHDWGRLZASAER-UHFFFAOYSA-N 1 2 458.994 2.979 50 0 JFAALO Cc1cccc(Cn2c(N3CC[NH+](Cc4c(F)cccc4Cl)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1 ZINC000056952650 569593418 /nfs/dbraw/zinc/59/34/18/569593418.db2.gz RHJWANHXDKUHIJ-UHFFFAOYSA-N 1 2 496.974 2.895 50 0 JFAALO Cc1cccc(Cn2c(N3CC[NH+](Cc4ccc(Cl)cc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1 ZINC000056952646 569593446 /nfs/dbraw/zinc/59/34/46/569593446.db2.gz NVEYEFLRKTULBU-UHFFFAOYSA-N 1 2 478.984 2.756 50 0 JFAALO Cn1c2nc(N3CC[NH+](Cc4ccccc4Cl)CC3)n(Cc3ccc(F)cc3)c2c(=O)[nH]c1=O ZINC000056952729 569593464 /nfs/dbraw/zinc/59/34/64/569593464.db2.gz DBRBTKWKNVOHKO-UHFFFAOYSA-N 1 2 482.947 2.586 50 0 JFAALO Cn1c2nc(N3CC[NH+](Cc4ccccc4F)CC3)n(CCCc3ccccc3)c2c(=O)[nH]c1=O ZINC000056952830 569593566 /nfs/dbraw/zinc/59/35/66/569593566.db2.gz NLEBOAMENLVUNA-UHFFFAOYSA-N 1 2 476.556 2.517 50 0 JFAALO CCOc1ccccc1N1CC[NH+](CC2=NC(=O)N[C@H](c3ccccc3)C2C(=O)OC)CC1 ZINC000057414271 569599745 /nfs/dbraw/zinc/59/97/45/569599745.db2.gz SQXLMGRHLBWZJH-HSZRJFAPSA-N 1 2 450.539 2.689 50 0 JFAALO COC(=O)C1C(C[NH+]2CCN(c3cccc(Cl)c3)CC2)=NC(=O)N[C@@H]1c1cccc(OC)c1 ZINC000057414650 569599961 /nfs/dbraw/zinc/59/99/61/569599961.db2.gz FWFKUPGOFUYFKO-JOCHJYFZSA-N 1 2 470.957 2.952 50 0 JFAALO COC(=O)C1C(C[NH+]2CCN(c3cccc(OC)c3)CC2)=NC(=O)N[C@H]1c1cccc(Cl)c1 ZINC000057415090 569600499 /nfs/dbraw/zinc/60/04/99/569600499.db2.gz GYBNERMLSAOXQY-QFIPXVFZSA-N 1 2 470.957 2.952 50 0 JFAALO CCc1ccc([C@H]2NC(=O)N=C(C[NH+]3CCN(c4ccc(F)cc4)CC3)C2C(=O)OC)cc1 ZINC000057415252 569600557 /nfs/dbraw/zinc/60/05/57/569600557.db2.gz CLPANWBDKAZFQB-HSZRJFAPSA-N 1 2 452.530 2.991 50 0 JFAALO CCOc1ccc([C@@H]2NC(=O)N=C(C[NH+]3CCN(c4ccccc4)CC3)C2C(=O)OC)cc1 ZINC000057415369 569600875 /nfs/dbraw/zinc/60/08/75/569600875.db2.gz PLWJOYQPDLGMME-QHCPKHFHSA-N 1 2 450.539 2.689 50 0 JFAALO Cc1cc2c(cc3n2C[C@](C)(C(=O)NC2CCCCC2)N(CCC[NH+]2CCOCC2)C3=O)o1 ZINC000033331892 569624381 /nfs/dbraw/zinc/62/43/81/569624381.db2.gz NKUYLQKVHAIRKN-RUZDIDTESA-N 1 2 456.587 2.928 50 0 JFAALO Cc1cc(C)c2c(n1)SCCN2C(=O)Nc1cccc(C(=O)NCC[NH+]2CCOCC2)c1 ZINC000064816991 569633992 /nfs/dbraw/zinc/63/39/92/569633992.db2.gz REEBWKHQFCTPBY-UHFFFAOYSA-N 1 2 455.584 2.905 50 0 JFAALO C[C@@H](C(=O)NCC[NH+]1CCN(c2ccccc2F)CC1)n1c2ccccc2c2cnn(C)c(=O)c21 ZINC000064839622 569637422 /nfs/dbraw/zinc/63/74/22/569637422.db2.gz XRBAWOLTBYMNLM-SFHVURJKSA-N 1 2 476.556 2.527 50 0 JFAALO COc1ccc(C[NH+]2CCN(Cc3nc(C(=O)NCCC(C)C)co3)CC2)c(OC)c1OC ZINC000034678257 569642267 /nfs/dbraw/zinc/64/22/67/569642267.db2.gz MADQIGMBKXPKLQ-UHFFFAOYSA-N 1 2 460.575 2.794 50 0 JFAALO O=C(c1ccccc1)N(CC[NH+]1CCOCC1)C[C@H]1CN(C(=O)c2ccccc2Cl)CCO1 ZINC000034686182 569645173 /nfs/dbraw/zinc/64/51/73/569645173.db2.gz YOGOJSFGMQWMNA-NRFANRHFSA-N 1 2 471.985 2.656 50 0 JFAALO O=C(c1ccccc1F)N(CC[NH+]1CCOCC1)C[C@@H]1CN(Cc2c(F)cccc2F)CCO1 ZINC000034691891 569646358 /nfs/dbraw/zinc/64/63/58/569646358.db2.gz KVANIZOGXZYNRA-IBGZPJMESA-N 1 2 477.527 2.779 50 0 JFAALO COc1cccc(Cc2nsc(N3CC[NH+](CCNC(=O)c4ccc(F)cc4)CC3)n2)c1 ZINC000034706412 569649560 /nfs/dbraw/zinc/64/95/60/569649560.db2.gz DTJOQWMBEQOMBG-UHFFFAOYSA-N 1 2 455.559 2.829 50 0 JFAALO CCOCCOc1ccc(-c2nnc(CCC(=O)N3CC[NH+](Cc4ccccc4)CC3)c(=O)[nH]2)cc1 ZINC000034763479 569658138 /nfs/dbraw/zinc/65/81/38/569658138.db2.gz OEKGDNQIEQHTKY-UHFFFAOYSA-N 1 2 491.592 2.937 50 0 JFAALO O=C(CC[C@@H]1CCCN(c2cc(NC3CC3)[nH+]cn2)C1)N1CCCN(c2ncccn2)CC1 ZINC000065245350 569669825 /nfs/dbraw/zinc/66/98/25/569669825.db2.gz OTPHSHYQQYCDPL-IBGZPJMESA-N 1 2 450.591 2.576 50 0 JFAALO O=C(CC[C@@H]1CCCN(c2cc(NC3CC3)nc[nH+]2)C1)N1CCCN(c2ncccn2)CC1 ZINC000065245350 569669826 /nfs/dbraw/zinc/66/98/26/569669826.db2.gz OTPHSHYQQYCDPL-IBGZPJMESA-N 1 2 450.591 2.576 50 0 JFAALO O=C(CN1CCN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccs2)CC1)N1CCCC1 ZINC000035307305 569679941 /nfs/dbraw/zinc/67/99/41/569679941.db2.gz ZTIFTUSXYBPZOB-QHCPKHFHSA-N 1 2 458.653 2.524 50 0 JFAALO O=C(CN1CCN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccs2)CC1)N1CCCC1 ZINC000035307305 569679942 /nfs/dbraw/zinc/67/99/42/569679942.db2.gz ZTIFTUSXYBPZOB-QHCPKHFHSA-N 1 2 458.653 2.524 50 0 JFAALO CCOc1cc([C@@H]2NC(=O)N=C(C[NH+]3CCN(c4ccccc4C)CC3)C2C(=O)OC)ccc1O ZINC000067285783 569683400 /nfs/dbraw/zinc/68/34/00/569683400.db2.gz OJNCQHUPYBDICV-DEOSSOPVSA-N 1 2 480.565 2.703 50 0 JFAALO CCOC(=O)C1=C(C[NH+]2CCN(c3ccccc3)CC2)NC(=O)N[C@@H]1c1ccc(F)c(F)c1 ZINC000067286012 569683672 /nfs/dbraw/zinc/68/36/72/569683672.db2.gz FXRFMYZADQEKET-JOCHJYFZSA-N 1 2 456.493 2.958 50 0 JFAALO CCOC(=O)C1=C(C[NH+]2CCC(C(=O)OCC)CC2)NC(=O)N[C@H]1c1ccccc1OCC ZINC000067286814 569684018 /nfs/dbraw/zinc/68/40/18/569684018.db2.gz REGWRYUIPAORNT-NRFANRHFSA-N 1 2 459.543 2.532 50 0 JFAALO CCOC(=O)C1=C(C[NH+]2CCC(C(=O)OCC)CC2)NC(=O)N[C@H]1c1ccc(OCC)c(OC)c1 ZINC000067286710 569684050 /nfs/dbraw/zinc/68/40/50/569684050.db2.gz SQOALTDGOVMJGT-QFIPXVFZSA-N 1 2 489.569 2.540 50 0 JFAALO CCOC(=O)C1CC[NH+](CC2=NC(=O)N[C@@H](c3ccc(OCC)c(OC)c3)C2C(=O)OCC)CC1 ZINC000067286710 569684051 /nfs/dbraw/zinc/68/40/51/569684051.db2.gz SQOALTDGOVMJGT-QFIPXVFZSA-N 1 2 489.569 2.540 50 0 JFAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1ccccc1OCC ZINC000067286808 569684119 /nfs/dbraw/zinc/68/41/19/569684119.db2.gz NVGDSRQUOXYCCK-KKSFZXQISA-N 1 2 459.543 2.532 50 0 JFAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1ccccc1OCC ZINC000067286808 569684120 /nfs/dbraw/zinc/68/41/20/569684120.db2.gz NVGDSRQUOXYCCK-KKSFZXQISA-N 1 2 459.543 2.532 50 0 JFAALO CCOC(=O)C1C(C[N@H+]2CCC[C@H](C(=O)OCC)C2)=NC(=O)N[C@H]1c1ccccc1OCC ZINC000067286808 569684121 /nfs/dbraw/zinc/68/41/21/569684121.db2.gz NVGDSRQUOXYCCK-KKSFZXQISA-N 1 2 459.543 2.532 50 0 JFAALO CCOC(=O)C1C(C[N@@H+]2CCC[C@H](C(=O)OCC)C2)=NC(=O)N[C@H]1c1ccccc1OCC ZINC000067286808 569684123 /nfs/dbraw/zinc/68/41/23/569684123.db2.gz NVGDSRQUOXYCCK-KKSFZXQISA-N 1 2 459.543 2.532 50 0 JFAALO COC(=O)C1C(C[NH+]2CCN(c3cc(C)ccc3C)CC2)=NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 ZINC000067689560 569689596 /nfs/dbraw/zinc/68/95/96/569689596.db2.gz CTFUTEWNHWXDHM-VWLOTQADSA-N 1 2 494.592 2.924 50 0 JFAALO CCOc1ccc([C@H]2NC(=O)N=C(C[NH+]3CCC(NC(=O)OC(C)(C)C)CC3)C2C(=O)OC)cc1 ZINC000067689664 569689911 /nfs/dbraw/zinc/68/99/11/569689911.db2.gz RCBBGXMNTXGPJU-OAQYLSRUSA-N 1 2 488.585 2.855 50 0 JFAALO CCn1c(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000035561215 569704317 /nfs/dbraw/zinc/70/43/17/569704317.db2.gz PDNOJULWHZHCIT-UHFFFAOYSA-N 1 2 498.605 2.598 50 0 JFAALO Cn1c2cc(-c3cccc(C(=O)NC[C@@H]4C[N@H+](Cc5ccccc5)CCO4)c3)cnc2[nH]c1=O ZINC000095945778 569730968 /nfs/dbraw/zinc/73/09/68/569730968.db2.gz ZCAAPDUELXBEIX-JOCHJYFZSA-N 1 2 457.534 2.559 50 0 JFAALO Cn1c2cc(-c3cccc(C(=O)NC[C@@H]4C[N@@H+](Cc5ccccc5)CCO4)c3)cnc2[nH]c1=O ZINC000095945778 569730969 /nfs/dbraw/zinc/73/09/69/569730969.db2.gz ZCAAPDUELXBEIX-JOCHJYFZSA-N 1 2 457.534 2.559 50 0 JFAALO Nc1c2c(nn1Cc1ccccc1)nc(N1CCN(CC[NH+]3CCOCC3)CC1)nc2-c1ccccc1 ZINC000035929440 569731439 /nfs/dbraw/zinc/73/14/39/569731439.db2.gz VVSLLLYDRXNTBJ-UHFFFAOYSA-N 1 2 498.635 2.578 50 0 JFAALO CCCNC(=O)N1CCC[N@H+](CC2=C(C(=O)OCC)[C@H](c3ccccc3)NC(=O)N2CC)CC1 ZINC000036001584 569745948 /nfs/dbraw/zinc/74/59/48/569745948.db2.gz OJAUXHDCHXVULV-QFIPXVFZSA-N 1 2 471.602 2.717 50 0 JFAALO CCCNC(=O)N1CCC[N@@H+](CC2=C(C(=O)OCC)[C@H](c3ccccc3)NC(=O)N2CC)CC1 ZINC000036001584 569745949 /nfs/dbraw/zinc/74/59/49/569745949.db2.gz OJAUXHDCHXVULV-QFIPXVFZSA-N 1 2 471.602 2.717 50 0 JFAALO CCCNC(=O)N1CCC[N@H+](CC2=C(C(=O)OCC)[C@@H](c3ccccc3)NC(=O)N2CC)CC1 ZINC000036001585 569746015 /nfs/dbraw/zinc/74/60/15/569746015.db2.gz OJAUXHDCHXVULV-JOCHJYFZSA-N 1 2 471.602 2.717 50 0 JFAALO CCCNC(=O)N1CCC[N@@H+](CC2=C(C(=O)OCC)[C@@H](c3ccccc3)NC(=O)N2CC)CC1 ZINC000036001585 569746016 /nfs/dbraw/zinc/74/60/16/569746016.db2.gz OJAUXHDCHXVULV-JOCHJYFZSA-N 1 2 471.602 2.717 50 0 JFAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)NC(C)C)CC2)N(C)C(=O)N[C@@H]1c1cccc(C)c1 ZINC000036003312 569746649 /nfs/dbraw/zinc/74/66/49/569746649.db2.gz WOTXNLICAPWQCD-JOCHJYFZSA-N 1 2 471.602 2.634 50 0 JFAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)NC(C)C)CC2)N(C)C(=O)N[C@@H]1c1cccc(C)c1 ZINC000036003312 569746650 /nfs/dbraw/zinc/74/66/50/569746650.db2.gz WOTXNLICAPWQCD-JOCHJYFZSA-N 1 2 471.602 2.634 50 0 JFAALO CCNC(=O)N1CCC[N@H+](CC2=C(C(=O)OCC)[C@@H](c3cc(C)ccc3C)NC(=O)N2CC)CC1 ZINC000036017379 569749434 /nfs/dbraw/zinc/74/94/34/569749434.db2.gz JIOLREZSACGUAO-HSZRJFAPSA-N 1 2 485.629 2.944 50 0 JFAALO CCNC(=O)N1CCC[N@@H+](CC2=C(C(=O)OCC)[C@@H](c3cc(C)ccc3C)NC(=O)N2CC)CC1 ZINC000036017379 569749435 /nfs/dbraw/zinc/74/94/35/569749435.db2.gz JIOLREZSACGUAO-HSZRJFAPSA-N 1 2 485.629 2.944 50 0 JFAALO CC(C)[C@H]1[NH2+]C2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000036024826 569750441 /nfs/dbraw/zinc/75/04/41/569750441.db2.gz QSNNLXWLHKJVCA-JOCHJYFZSA-N 1 2 489.569 2.692 50 0 JFAALO COc1ccc(CCN2C(=O)C[C@H]([NH+]3CCN(c4cccc(Cl)c4)CC3)C2=O)cc1OC ZINC000100069571 569752354 /nfs/dbraw/zinc/75/23/54/569752354.db2.gz NCVLFUOKMHPEJS-FQEVSTJZSA-N 1 2 457.958 2.849 50 0 JFAALO CCCOc1ccc(N2C(=O)C[C@H]([NH+]3CCC(Nc4ccc(F)cc4)(C(N)=O)CC3)C2=O)cc1 ZINC000100211145 569755442 /nfs/dbraw/zinc/75/54/42/569755442.db2.gz CTOGVCUHBQUUNS-NRFANRHFSA-N 1 2 468.529 2.678 50 0 JFAALO CC[NH+](CC)CCNC(=O)c1ccc(Cn2c(=O)c3cc4c(cc3[nH]c2=S)OCO4)cc1 ZINC000036186920 569756951 /nfs/dbraw/zinc/75/69/51/569756951.db2.gz KJWYYYZAHIFZBO-UHFFFAOYSA-N 1 2 454.552 2.534 50 0 JFAALO O=C(COCc1ccccc1)N1CC[NH+]([C@@H](C(=O)NCc2ccccn2)C2CCCC2)CC1 ZINC000036253393 569758628 /nfs/dbraw/zinc/75/86/28/569758628.db2.gz JYOXAEGVCGQLFS-RUZDIDTESA-N 1 2 450.583 2.618 50 0 JFAALO C[NH+]1CCN(S(=O)(=O)c2ccc(CCN3C(=O)c4cccc5cccc(c54)C3=O)cc2)CC1 ZINC000036370503 569773518 /nfs/dbraw/zinc/77/35/18/569773518.db2.gz CRHUFBXINYKTJR-UHFFFAOYSA-N 1 2 463.559 2.615 50 0 JFAALO Cc1cc(N2CCN([C@H](C)C(=O)Nc3sc4c(c3C(N)=O)CCC4)CC2)nc(C(C)C)[nH+]1 ZINC000036382481 569773685 /nfs/dbraw/zinc/77/36/85/569773685.db2.gz RAARUZJSZFLFSN-OAHLLOKOSA-N 1 2 456.616 2.707 50 0 JFAALO COc1ccccc1[C@@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000036378023 569773750 /nfs/dbraw/zinc/77/37/50/569773750.db2.gz KLSFDWCAXCLWHX-OAHLLOKOSA-N 1 2 451.976 2.776 50 0 JFAALO COc1ccc(-c2nc(NCC[NH+]3CCOCC3)nc3nn(Cc4ccccc4)c(N)c32)cc1OC ZINC000037357615 569783533 /nfs/dbraw/zinc/78/35/33/569783533.db2.gz LATYGXZEPXIKPH-UHFFFAOYSA-N 1 2 489.580 2.885 50 0 JFAALO COc1ccccc1-c1nc(NCC[NH+]2CCOCC2)nc2nn(-c3cccc(F)c3)c(N)c21 ZINC000037357905 569783611 /nfs/dbraw/zinc/78/36/11/569783611.db2.gz VIJLVSMUZVCONX-UHFFFAOYSA-N 1 2 463.517 2.957 50 0 JFAALO Nc1c2c(nn1-c1ccccc1)nc(N1CCN(CC[NH+]3CCOCC3)CC1)nc2-c1cccs1 ZINC000037359304 569783865 /nfs/dbraw/zinc/78/38/65/569783865.db2.gz CXUDPXQDJKMMER-UHFFFAOYSA-N 1 2 490.637 2.580 50 0 JFAALO COc1ccccc1N1CC[NH+](Cc2coc(=O)c(C[NH+]3CCN(c4ccccc4)CC3)c2[O-])CC1 ZINC000101373734 569795106 /nfs/dbraw/zinc/79/51/06/569795106.db2.gz LHWXXXLSPRPYNP-UHFFFAOYSA-N 1 2 490.604 2.998 50 0 JFAALO COc1ccccc1N1CC[NH+](Cc2c([O-])c(C[NH+]3CCN(c4ccccc4)CC3)coc2=O)CC1 ZINC000101410342 569796983 /nfs/dbraw/zinc/79/69/83/569796983.db2.gz MDXPICJOBUSQBF-UHFFFAOYSA-N 1 2 490.604 2.998 50 0 JFAALO COc1ccc2[nH]c3c([nH]c(=S)n(CC(=O)N4CC[NH+](Cc5ccccc5)CC4)c3=O)c2c1 ZINC000101497677 569800907 /nfs/dbraw/zinc/80/09/07/569800907.db2.gz INLLKPFYMBZJKL-UHFFFAOYSA-N 1 2 463.563 2.893 50 0 JFAALO O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(c2cc(N3CCCCC3)[nH+]cn2)CC1 ZINC000038530941 569802310 /nfs/dbraw/zinc/80/23/10/569802310.db2.gz ODBIQHFXZBJCEQ-UHFFFAOYSA-N 1 2 455.506 2.997 50 0 JFAALO O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(c2cc(N3CCCCC3)nc[nH+]2)CC1 ZINC000038530941 569802311 /nfs/dbraw/zinc/80/23/11/569802311.db2.gz ODBIQHFXZBJCEQ-UHFFFAOYSA-N 1 2 455.506 2.997 50 0 JFAALO CN(Cc1nc2ccccc2s1)C(=O)c1ccc2c(c1)C(=O)N(CCC[NH+]1CCOCC1)C2=O ZINC000039984998 569812881 /nfs/dbraw/zinc/81/28/81/569812881.db2.gz JXDVOIOVGNMQSI-UHFFFAOYSA-N 1 2 478.574 2.887 50 0 JFAALO C[C@@H](OC[C@H](O)C[NH+]1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1ccc(Cl)cc1 ZINC000040023677 569814072 /nfs/dbraw/zinc/81/40/72/569814072.db2.gz IBBHPIMJIOMVAY-XMSQKQJNSA-N 1 2 453.004 2.926 50 0 JFAALO Cc1cc(S(N)(=O)=O)cc(NC(=O)C[NH2+][C@H](C(=O)Nc2ccccc2)c2ccccc2)c1C ZINC000040149536 569819152 /nfs/dbraw/zinc/81/91/52/569819152.db2.gz PAKFJJZMUYJDPA-QHCPKHFHSA-N 1 2 466.563 2.859 50 0 JFAALO CC(C)(C)OC(=O)N1CCC[C@H](C(=O)N[C@@H]2CCC[N@H+](CC(=O)NC(=O)Nc3ccccc3)C2)C1 ZINC000040149631 569819287 /nfs/dbraw/zinc/81/92/87/569819287.db2.gz YAGGVWOMDFNCTR-AZUAARDMSA-N 1 2 487.601 2.562 50 0 JFAALO CC(C)(C)OC(=O)N1CCC[C@H](C(=O)N[C@@H]2CCC[N@@H+](CC(=O)NC(=O)Nc3ccccc3)C2)C1 ZINC000040149631 569819288 /nfs/dbraw/zinc/81/92/88/569819288.db2.gz YAGGVWOMDFNCTR-AZUAARDMSA-N 1 2 487.601 2.562 50 0 JFAALO CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC[NH+]3CCOCC3)N2[C@H]1c1cccs1 ZINC000102747037 569820131 /nfs/dbraw/zinc/82/01/31/569820131.db2.gz HSWGEMXDKWRTCZ-FQEVSTJZSA-N 1 2 476.624 2.725 50 0 JFAALO Cc1cccc(-c2csc3c2[nH]c(N2CCC(C(=O)NCC[NH+]4CCOCC4)CC2)nc3=O)c1 ZINC000049421402 569847424 /nfs/dbraw/zinc/84/74/24/569847424.db2.gz YLSSDHNKRFUGAA-UHFFFAOYSA-N 1 2 481.622 2.625 50 0 JFAALO COC(=O)C1C(C[N@@H+]2CCCN(C(=O)OC(C)(C)C)CC2)=NC(=O)N[C@@H]1c1ccc(C)cc1 ZINC000051318427 569851747 /nfs/dbraw/zinc/85/17/47/569851747.db2.gz BBCZYSQFWSYXOP-HXUWFJFHSA-N 1 2 458.559 2.719 50 0 JFAALO COC(=O)C1C(C[N@H+]2CCCN(C(=O)OC(C)(C)C)CC2)=NC(=O)N[C@@H]1c1ccc(C)cc1 ZINC000051318427 569851748 /nfs/dbraw/zinc/85/17/48/569851748.db2.gz BBCZYSQFWSYXOP-HXUWFJFHSA-N 1 2 458.559 2.719 50 0 JFAALO CC(C)(C)OC(=O)N1CCC[C@H]([N@H+](Cc2cccc(C(N)=O)c2)Cc2nccc(N)n2)CC1 ZINC000170620412 569873158 /nfs/dbraw/zinc/87/31/58/569873158.db2.gz KMPSTQODUVUFKA-IBGZPJMESA-N 1 2 454.575 2.780 50 0 JFAALO CC(C)(C)OC(=O)N1CCC[C@H]([N@@H+](Cc2cccc(C(N)=O)c2)Cc2nccc(N)n2)CC1 ZINC000170620412 569873159 /nfs/dbraw/zinc/87/31/59/569873159.db2.gz KMPSTQODUVUFKA-IBGZPJMESA-N 1 2 454.575 2.780 50 0 JFAALO COc1ccc(C[NH+]2CCN(C(=O)CCNC(=O)c3ccc(F)cc3Cl)CC2)c(OC)c1OC ZINC000170623625 569873221 /nfs/dbraw/zinc/87/32/21/569873221.db2.gz KJIKEHBPHZHHOF-UHFFFAOYSA-N 1 2 493.963 2.969 50 0 JFAALO CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@@H+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)C1=O ZINC000245237771 570057330 /nfs/dbraw/zinc/05/73/30/570057330.db2.gz WBRQSNGVSXZTQK-RXFWQSSRSA-N 1 2 478.549 2.873 50 0 JFAALO CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@H+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)C1=O ZINC000245237771 570057331 /nfs/dbraw/zinc/05/73/31/570057331.db2.gz WBRQSNGVSXZTQK-RXFWQSSRSA-N 1 2 478.549 2.873 50 0 JFAALO COc1ccccc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@H]2C1=O ZINC000245309419 570062993 /nfs/dbraw/zinc/06/29/93/570062993.db2.gz CRYMVZOZQSFNLZ-OSJYTEGDSA-N 1 2 482.334 2.889 50 0 JFAALO COc1ccccc1N1C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@H]2C1=O ZINC000245309419 570062994 /nfs/dbraw/zinc/06/29/94/570062994.db2.gz CRYMVZOZQSFNLZ-OSJYTEGDSA-N 1 2 482.334 2.889 50 0 JFAALO CCOC(=O)C[C@]12C(=O)NCC[N@H+]1[C@H](c1ccc(Cl)cc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12 ZINC000248130872 570075033 /nfs/dbraw/zinc/07/50/33/570075033.db2.gz WVCLOWQJSRKPPN-IFOBJOEFSA-N 1 2 495.963 2.633 50 0 JFAALO CCOC(=O)C[C@]12C(=O)NCC[N@@H+]1[C@H](c1ccc(Cl)cc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12 ZINC000248130872 570075034 /nfs/dbraw/zinc/07/50/34/570075034.db2.gz WVCLOWQJSRKPPN-IFOBJOEFSA-N 1 2 495.963 2.633 50 0 JFAALO C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)C[N@@H+]2CCC[C@H]2c2ccc3c(c2)OCCO3)C1=O ZINC000252443958 570080618 /nfs/dbraw/zinc/08/06/18/570080618.db2.gz FGTDBTKNSGMOBC-RXFWQSSRSA-N 1 2 478.549 2.569 50 0 JFAALO C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)C[N@H+]2CCC[C@H]2c2ccc3c(c2)OCCO3)C1=O ZINC000252443958 570080619 /nfs/dbraw/zinc/08/06/19/570080619.db2.gz FGTDBTKNSGMOBC-RXFWQSSRSA-N 1 2 478.549 2.569 50 0 JFAALO O=C(COc1ccccc1)NC1CC[NH+](Cc2nnn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1 ZINC000263616188 570172963 /nfs/dbraw/zinc/17/29/63/570172963.db2.gz HNPOOQOSMXODJL-XMMPIXPASA-N 1 2 465.529 2.848 50 0 JFAALO Cc1noc(C)c1CC(=O)NC1CC[NH+](Cc2nnn3c2CO[C@H](c2ccc(F)cc2)C3)CC1 ZINC000263617692 570173293 /nfs/dbraw/zinc/17/32/93/570173293.db2.gz PCJFZRWAWBBFSE-QHCPKHFHSA-N 1 2 468.533 2.617 50 0 JFAALO COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CC[N@H+](Cc1nc3ccccc3n1C)CC2 ZINC000299767118 570175378 /nfs/dbraw/zinc/17/53/78/570175378.db2.gz CTADGBGVFVKIAU-UHFFFAOYSA-N 1 2 450.539 2.901 50 0 JFAALO COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CC[N@@H+](Cc1nc3ccccc3n1C)CC2 ZINC000299767118 570175379 /nfs/dbraw/zinc/17/53/79/570175379.db2.gz CTADGBGVFVKIAU-UHFFFAOYSA-N 1 2 450.539 2.901 50 0 JFAALO COC(=O)C1=C(N)Oc2cc(C)n(CCCn3cc[nH+]c3)c(=O)c2[C@@H]1c1ccccc1Cl ZINC000002443760 194161232 /nfs/dbraw/zinc/16/12/32/194161232.db2.gz NTGCOKQQHNFANS-SFHVURJKSA-N 1 2 454.914 2.965 50 0 JFAALO COC(=O)C1=C(N)Oc2cc(C)n(CCCn3cc[nH+]c3)c(=O)c2[C@H]1c1ccc(Cl)cc1 ZINC000002332322 194160008 /nfs/dbraw/zinc/16/00/08/194160008.db2.gz OCXSJMOJNLTLHG-GOSISDBHSA-N 1 2 454.914 2.965 50 0 JFAALO O=C(c1cccc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)c1)N1CC[NH+](CCO)CC1 ZINC000003217634 194241180 /nfs/dbraw/zinc/24/11/80/194241180.db2.gz ORFFHOKYIMRMST-UHFFFAOYSA-N 1 2 458.367 2.544 50 0 JFAALO CCOC(=O)[C@@H]1CCC[N@H+](CC(=O)Nc2c3cc(Br)ccc3[nH]c2C(=O)OC)C1 ZINC000004337064 194387854 /nfs/dbraw/zinc/38/78/54/194387854.db2.gz WPNVZZJYESBSJQ-GFCCVEGCSA-N 1 2 466.332 2.931 50 0 JFAALO CCOC(=O)[C@@H]1CCC[N@@H+](CC(=O)Nc2c3cc(Br)ccc3[nH]c2C(=O)OC)C1 ZINC000004337064 194387857 /nfs/dbraw/zinc/38/78/57/194387857.db2.gz WPNVZZJYESBSJQ-GFCCVEGCSA-N 1 2 466.332 2.931 50 0 JFAALO COc1cc2c(cc1OC)[C@H](C(=O)N1CCN(c3cccc[nH+]3)CC1)[C@H](c1cccnc1)N(C)C2=O ZINC000004733670 194394635 /nfs/dbraw/zinc/39/46/35/194394635.db2.gz RLDQPYCLJJPHJC-DQEYMECFSA-N 1 2 487.560 2.753 50 0 JFAALO COc1cc2c(cc1OC)[C@@H](C(=O)N1CCN(c3cccc[nH+]3)CC1)[C@H](c1cccnc1)N(C)C2=O ZINC000004733662 194394643 /nfs/dbraw/zinc/39/46/43/194394643.db2.gz RLDQPYCLJJPHJC-RPBOFIJWSA-N 1 2 487.560 2.753 50 0 JFAALO C[C@@H](NC(=O)CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)[C@H](c1ccccc1)[NH+]1CCOCC1 ZINC000012601503 195046837 /nfs/dbraw/zinc/04/68/37/195046837.db2.gz FVEACOGKFSDUMF-NTKDMRAZSA-N 1 2 491.558 2.801 50 0 JFAALO COc1ccccc1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)c1[nH+]ccn1C ZINC000012601948 195047039 /nfs/dbraw/zinc/04/70/39/195047039.db2.gz KGFPDJSMDKXGBU-JOCHJYFZSA-N 1 2 486.569 2.874 50 0 JFAALO COc1ccccc1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1[nH+]ccn1C ZINC000012601956 195047280 /nfs/dbraw/zinc/04/72/80/195047280.db2.gz JBYOXZIWILLOTB-QFIPXVFZSA-N 1 2 486.569 2.874 50 0 JFAALO Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)N[C@@H](C)c2ccc(-n3cc[nH+]c3)cc2)C1 ZINC000012602851 195047967 /nfs/dbraw/zinc/04/79/67/195047967.db2.gz TWUGZVCNOOJWCQ-HNAYVOBHSA-N 1 2 457.556 2.755 50 0 JFAALO C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N[C@H](c3[nH+]ccn3C)c3cccc(F)c3)cc2)C[C@H](C)O1 ZINC000012629742 195062060 /nfs/dbraw/zinc/06/20/60/195062060.db2.gz UVGVJDJXLMKSHT-JKSBSHDWSA-N 1 2 486.569 2.877 50 0 JFAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl ZINC000012676103 195082391 /nfs/dbraw/zinc/08/23/91/195082391.db2.gz GJGQTVIOMRQTBI-UHFFFAOYSA-N 1 2 478.014 2.887 50 0 JFAALO C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)cc2)C1 ZINC000012691280 195088474 /nfs/dbraw/zinc/08/84/74/195088474.db2.gz ASBMUWMQVKMXJO-IBGZPJMESA-N 1 2 485.606 2.794 50 0 JFAALO CC[C@H](C)c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)cc1 ZINC000012762461 195111722 /nfs/dbraw/zinc/11/17/22/195111722.db2.gz IQBXMRSXQBYVBW-KRWDZBQOSA-N 1 2 451.614 2.937 50 0 JFAALO C[NH+]1CCN(S(=O)(=O)c2ccc(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)cc2)CC1 ZINC000012782683 195125501 /nfs/dbraw/zinc/12/55/01/195125501.db2.gz DUYGVZRVYAYHEK-UHFFFAOYSA-N 1 2 464.396 2.730 50 0 JFAALO C[C@]1(CSc2ccccc2C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)NC(=O)NC1=O ZINC000012783296 195125965 /nfs/dbraw/zinc/12/59/65/195125965.db2.gz YEAMGOVGQKYBON-CZNRWDAFSA-N 1 2 464.591 2.848 50 0 JFAALO CCCNC(=O)[C@@H](C)Sc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cn1 ZINC000012807342 195142331 /nfs/dbraw/zinc/14/23/31/195142331.db2.gz SQQWNVYAKJVNNG-GOSISDBHSA-N 1 2 462.641 2.595 50 0 JFAALO CCOC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CC[N@H+]1CC(=O)Nc1ccc2c(c1)OCO2 ZINC000020932375 195251721 /nfs/dbraw/zinc/25/17/21/195251721.db2.gz KPXKDXSHXDMBAD-GOSISDBHSA-N 1 2 456.495 2.924 50 0 JFAALO CCOC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1CC(=O)Nc1ccc2c(c1)OCO2 ZINC000020932375 195251724 /nfs/dbraw/zinc/25/17/24/195251724.db2.gz KPXKDXSHXDMBAD-GOSISDBHSA-N 1 2 456.495 2.924 50 0 JFAALO CC[N@H+](CCCNC(=O)[C@@H]1CCCN(c2nnc(N3CCCC3=O)s2)C1)c1ccccc1 ZINC000021026749 195269058 /nfs/dbraw/zinc/26/90/58/195269058.db2.gz DTVLQYBFCGXIRD-GOSISDBHSA-N 1 2 456.616 2.914 50 0 JFAALO CC[N@@H+](CCCNC(=O)[C@@H]1CCCN(c2nnc(N3CCCC3=O)s2)C1)c1ccccc1 ZINC000021026749 195269060 /nfs/dbraw/zinc/26/90/60/195269060.db2.gz DTVLQYBFCGXIRD-GOSISDBHSA-N 1 2 456.616 2.914 50 0 JFAALO Cc1c(C(=O)N2CCCCC2)c(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)c(C)n1C ZINC000021154162 195284302 /nfs/dbraw/zinc/28/43/02/195284302.db2.gz CZWLXTGJOXXLOH-UHFFFAOYSA-N 1 2 458.628 2.775 50 0 JFAALO CCOC(=O)c1c(C)c(C(=O)NC)sc1NC(=O)C[N@H+](CCC(=O)OC)Cc1ccccc1 ZINC000057986366 195361070 /nfs/dbraw/zinc/36/10/70/195361070.db2.gz KHSJJSWYMKPLKY-UHFFFAOYSA-N 1 2 475.567 2.597 50 0 JFAALO CCOC(=O)c1c(C)c(C(=O)NC)sc1NC(=O)C[N@@H+](CCC(=O)OC)Cc1ccccc1 ZINC000057986366 195361073 /nfs/dbraw/zinc/36/10/73/195361073.db2.gz KHSJJSWYMKPLKY-UHFFFAOYSA-N 1 2 475.567 2.597 50 0 JFAALO COc1ccccc1NC(=O)C(=O)NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000058136314 195365822 /nfs/dbraw/zinc/36/58/22/195365822.db2.gz SEYSOFKDOFMZME-QHCPKHFHSA-N 1 2 459.550 2.708 50 0 JFAALO O=C(NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccc(F)cc2)CC1)C(=O)Nc1cccc(F)c1 ZINC000058136807 195366240 /nfs/dbraw/zinc/36/62/40/195366240.db2.gz VITWCOKCNUSCRN-QHCPKHFHSA-N 1 2 465.504 2.978 50 0 JFAALO COc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)C3CCN(c4cccc[nH+]4)CC3)CC2)cc1 ZINC000058175034 195371660 /nfs/dbraw/zinc/37/16/60/195371660.db2.gz URQCGPIGNMPCKV-UHFFFAOYSA-N 1 2 472.611 2.618 50 0 JFAALO COc1ccc(CNC(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2CCC[NH+]2CCOCC2)cc1 ZINC000021548760 195314459 /nfs/dbraw/zinc/31/44/59/195314459.db2.gz FKDSKIPIDPOHJE-IBGZPJMESA-N 1 2 496.633 2.924 50 0 JFAALO CC(=O)N1CCN(c2cc(C)[nH+]c(SCc3cccc(C(=O)NC[C@@H]4CCCO4)c3)n2)CC1 ZINC000096280082 130024928 /nfs/dbraw/zinc/02/49/28/130024928.db2.gz CGXPJZAJDJCZHN-NRFANRHFSA-N 1 2 469.611 2.655 50 0 JFAALO O=C1NC(=S)NC(=O)C1=C1C=C(c2ccccc2)[N@H+](CCN2CCOCC2)[C@@H]2CCCC[C@H]12 ZINC000096346845 130074333 /nfs/dbraw/zinc/07/43/33/130074333.db2.gz QXGPZMFKSMMFLJ-UYAOXDASSA-N 1 2 466.607 2.902 50 0 JFAALO O=C1NC(=S)NC(=O)C1=C1C=C(c2ccccc2)[N@@H+](CCN2CCOCC2)[C@@H]2CCCC[C@H]12 ZINC000096346845 130074335 /nfs/dbraw/zinc/07/43/35/130074335.db2.gz QXGPZMFKSMMFLJ-UYAOXDASSA-N 1 2 466.607 2.902 50 0 JFAALO COc1cc(C(=O)N2CC[NH+](C[C@H]3CN(Cc4cccc(F)c4)CCO3)CC2)cc(OC)c1OC ZINC000096497204 130107279 /nfs/dbraw/zinc/10/72/79/130107279.db2.gz RRHFTDDXOOWFAG-QFIPXVFZSA-N 1 2 487.572 2.510 50 0 JFAALO CC(=O)c1ccc(S(=O)(=O)NCCC(=O)N[C@H](c2[nH+]ccn2C)c2ccc(Cl)cc2)cc1 ZINC000022749782 518406546 /nfs/dbraw/zinc/40/65/46/518406546.db2.gz NNRVIADZOYDDQR-NRFANRHFSA-N 1 2 474.970 2.850 50 0 JFAALO CC(=O)N(CC[NH+]1CCOCC1)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1 ZINC000036121298 519463258 /nfs/dbraw/zinc/46/32/58/519463258.db2.gz BRXOEOCVQASTNT-JOCHJYFZSA-N 1 2 475.586 2.573 50 0 JFAALO CCCCCCN(CC[NH+]1CCOCC1)C(=O)c1ccc(Cl)c(S(=O)(=O)N(C)C)c1 ZINC000048343510 520074612 /nfs/dbraw/zinc/07/46/12/520074612.db2.gz GNKHHXITFRKZBI-UHFFFAOYSA-N 1 2 460.040 2.945 50 0 JFAALO CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCN(c3cccc[nH+]3)CC2)ccc1N1CCCC1 ZINC000033053060 520780472 /nfs/dbraw/zinc/78/04/72/520780472.db2.gz SIIYFVJQYCDDEP-UHFFFAOYSA-N 1 2 471.627 2.675 50 0 JFAALO CCOc1ccc(NC(=O)CN2CC[NH+](Cc3ccsc3)CC2)cc1S(=O)(=O)N1CCCC1 ZINC000022797914 521059556 /nfs/dbraw/zinc/05/95/56/521059556.db2.gz BYOKZEPODFQTRW-UHFFFAOYSA-N 1 2 492.667 2.688 50 0 JFAALO CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(Cc3ccccc3)C(=S)N2CC[NH+]2CCOCC2)cc1 ZINC000012468893 521070370 /nfs/dbraw/zinc/07/03/70/521070370.db2.gz QSBNLHKYVXHRLT-HSZRJFAPSA-N 1 2 496.633 2.744 50 0 JFAALO COC(=O)c1c(OCCc2ccccn2)cc(=O)n2c1CC[N@H+](Cc1cc(OC)ccc1F)CC2 ZINC000014881110 521776915 /nfs/dbraw/zinc/77/69/15/521776915.db2.gz DGZJRHYTLHMGIJ-UHFFFAOYSA-N 1 2 481.524 2.857 50 0 JFAALO COC(=O)c1c(OCCc2ccccn2)cc(=O)n2c1CC[N@@H+](Cc1cc(OC)ccc1F)CC2 ZINC000014881110 521776924 /nfs/dbraw/zinc/77/69/24/521776924.db2.gz DGZJRHYTLHMGIJ-UHFFFAOYSA-N 1 2 481.524 2.857 50 0 JFAALO COC(=O)c1c(OCCCc2cnn(C)c2)cc(=O)n2c1CC[N@H+](Cc1cc(F)cc(F)c1)CC2 ZINC000020450853 521777349 /nfs/dbraw/zinc/77/73/49/521777349.db2.gz MJEZTVWUSPMSIQ-UHFFFAOYSA-N 1 2 486.519 2.717 50 0 JFAALO COC(=O)c1c(OCCCc2cnn(C)c2)cc(=O)n2c1CC[N@@H+](Cc1cc(F)cc(F)c1)CC2 ZINC000020450853 521777355 /nfs/dbraw/zinc/77/73/55/521777355.db2.gz MJEZTVWUSPMSIQ-UHFFFAOYSA-N 1 2 486.519 2.717 50 0 JFAALO CC[C@@H](C)[N@H+](CCNC(=O)c1nn(C)c2c1CS(=O)(=O)c1ccccc1-2)Cc1ccco1 ZINC000020488581 522087778 /nfs/dbraw/zinc/08/77/78/522087778.db2.gz KUZJAHVWUWHUSU-MRXNPFEDSA-N 1 2 456.568 2.998 50 0 JFAALO CC[C@@H](C)[N@@H+](CCNC(=O)c1nn(C)c2c1CS(=O)(=O)c1ccccc1-2)Cc1ccco1 ZINC000020488581 522087790 /nfs/dbraw/zinc/08/77/90/522087790.db2.gz KUZJAHVWUWHUSU-MRXNPFEDSA-N 1 2 456.568 2.998 50 0 JFAALO CN(CC(=O)Nc1ccccc1Br)C(=O)CN1CC[NH+](Cc2ccccc2F)CC1 ZINC000022787976 522517884 /nfs/dbraw/zinc/51/78/84/522517884.db2.gz NHLNJEUAPXDPOQ-UHFFFAOYSA-N 1 2 477.378 2.803 50 0 JFAALO COc1cc(OC)cc([C@@H](NS(=O)(=O)c2ccc3c(c2)OCCCO3)c2[nH+]ccn2C)c1 ZINC000008719879 522877083 /nfs/dbraw/zinc/87/70/83/522877083.db2.gz GGGNSRKPQPFTLA-OAQYLSRUSA-N 1 2 459.524 2.667 50 0 JFAALO COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)[C@H](C)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020501879 524023264 /nfs/dbraw/zinc/02/32/64/524023264.db2.gz ASXAMSWYVHWJQZ-INIZCTEOSA-N 1 2 494.548 2.837 50 0 JFAALO C[C@@H](C(=O)NC(c1ccccc1)c1ccccc1)[NH+]1CCN(c2ncnc3c2cnn3C)CC1 ZINC000014856535 524159954 /nfs/dbraw/zinc/15/99/54/524159954.db2.gz BRFPJQKHFYNZPM-IBGZPJMESA-N 1 2 455.566 2.780 50 0 JFAALO COc1ccccc1CNc1cc(C(=O)NCCn2cc[nH+]c2)cc(S(=O)(=O)N2CCCC2)c1 ZINC000014741907 524489874 /nfs/dbraw/zinc/48/98/74/524489874.db2.gz VAXVNCAPYUOFAU-UHFFFAOYSA-N 1 2 483.594 2.718 50 0 JFAALO Cc1cccc(OCc2nnc(C(=O)Nc3ccc(C(=O)NCC[NH+]4CCOCC4)cc3)s2)c1 ZINC000033031837 524767916 /nfs/dbraw/zinc/76/79/16/524767916.db2.gz CXYVMVSRUKHMNY-UHFFFAOYSA-N 1 2 481.578 2.740 50 0 JFAALO COc1ccc(OC)c(NC(=O)CN2CC[NH+](Cc3cc(=O)oc4cc(C)ccc34)CC2)c1 ZINC000020407829 524849301 /nfs/dbraw/zinc/84/93/01/524849301.db2.gz RYOVOXZKAVZGHA-UHFFFAOYSA-N 1 2 451.523 2.875 50 0 JFAALO COc1ccc(S[C@@H]2C[C@@H](C(=O)N[C@@H]3CCS(=O)(=O)C3)[N@@H+](C3Cc4ccccc4C3)C2)cc1 ZINC000014964867 525108345 /nfs/dbraw/zinc/10/83/45/525108345.db2.gz WXBYGTKPSDPKOC-FOVJLYNBSA-N 1 2 486.659 2.701 50 0 JFAALO COc1ccc(S[C@@H]2C[C@@H](C(=O)N[C@@H]3CCS(=O)(=O)C3)[N@H+](C3Cc4ccccc4C3)C2)cc1 ZINC000014964867 525108349 /nfs/dbraw/zinc/10/83/49/525108349.db2.gz WXBYGTKPSDPKOC-FOVJLYNBSA-N 1 2 486.659 2.701 50 0 JFAALO Cc1ccc(S(=O)(=O)Nc2ccc(C3(C(=O)NCC[NH+]4CCOCC4)CC3)cc2)cc1Cl ZINC000033115509 525603610 /nfs/dbraw/zinc/60/36/10/525603610.db2.gz ANTWZCWLQLHOHF-UHFFFAOYSA-N 1 2 478.014 2.929 50 0 JFAALO COc1cccc(Cn2nc(C(=O)N3CCC[C@H](O)C3)c3c2CC[N@H+](Cc2ccco2)C3)c1 ZINC000014752883 526111310 /nfs/dbraw/zinc/11/13/10/526111310.db2.gz CYEFTSXADOQPQD-IBGZPJMESA-N 1 2 450.539 2.688 50 0 JFAALO COc1cccc(Cn2nc(C(=O)N3CCC[C@H](O)C3)c3c2CC[N@@H+](Cc2ccco2)C3)c1 ZINC000014752883 526111320 /nfs/dbraw/zinc/11/13/20/526111320.db2.gz CYEFTSXADOQPQD-IBGZPJMESA-N 1 2 450.539 2.688 50 0 JFAALO Cc1cc(C(=O)CN2CC[NH+](C/C=C/c3ccccc3)CC2)c(C)n1[C@@H]1CCS(=O)(=O)C1 ZINC000022803881 526206082 /nfs/dbraw/zinc/20/60/82/526206082.db2.gz GSHTZVOPFHLQRJ-MFJULSPGSA-N 1 2 455.624 2.978 50 0 JFAALO O=C(C1CCC(Cn2nnc3ccccc3c2=O)CC1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020412046 526289956 /nfs/dbraw/zinc/28/99/56/526289956.db2.gz ULXXPRBPEMHEDN-UHFFFAOYSA-N 1 2 489.576 2.671 50 0 JFAALO O=C(c1ccco1)N1CC[NH+]([C@@H]2CCCC[C@H]2NS(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000036123769 526830927 /nfs/dbraw/zinc/83/09/27/526830927.db2.gz CJPNFQCIKJAWCO-RTBURBONSA-N 1 2 451.976 2.981 50 0 JFAALO O=C(c1ccco1)N1CC[NH+]([C@H]2CCCC[C@H]2NS(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000036123772 526831013 /nfs/dbraw/zinc/83/10/13/526831013.db2.gz CJPNFQCIKJAWCO-MOPGFXCFSA-N 1 2 451.976 2.981 50 0 JFAALO O=C(CSc1nc2ccccc2c(=O)n1CCC[NH+]1CCOCC1)Nc1ccc(O)cc1 ZINC000018324384 527061172 /nfs/dbraw/zinc/06/11/72/527061172.db2.gz VDNZFJHUUULDLO-UHFFFAOYSA-N 1 2 454.552 2.555 50 0 JFAALO Cc1[nH+]c2cc(NS(C)(=O)=O)cc(C(=O)NCc3cn4c(n3)SCC4)c2n1Cc1ccccc1 ZINC000014986832 527129187 /nfs/dbraw/zinc/12/91/87/527129187.db2.gz PEBNESVDQMPEDV-UHFFFAOYSA-N 1 2 496.618 2.997 50 0 JFAALO Cc1nc2ncnn2c(N2CC[NH+](CC(=O)N(C)c3ccccc3)CC2)c1Cc1ccccc1 ZINC000023459424 527203468 /nfs/dbraw/zinc/20/34/68/527203468.db2.gz XZBFYVJYARGBFV-UHFFFAOYSA-N 1 2 455.566 2.809 50 0 JFAALO O=C(Cn1ncc2c3ccccc3n(Cc3cccc(Cl)c3)c2c1=O)NCC[NH+]1CCOCC1 ZINC000020415863 527423459 /nfs/dbraw/zinc/42/34/59/527423459.db2.gz QWFOESVGZBLSTF-UHFFFAOYSA-N 1 2 479.968 2.501 50 0 JFAALO COc1c2c(cc3c1[C@H](c1c(O)n(-c4ccccc4)c(=S)n(C)c1=O)[N@H+](C)CC3)OCO2 ZINC000002103573 554044238 /nfs/dbraw/zinc/04/42/38/554044238.db2.gz NYSSJIXHAUREOI-GOSISDBHSA-N 1 2 453.520 2.926 50 0 biogenic JFAALO COc1c2c(cc3c1[C@H](c1c(O)n(-c4ccccc4)c(=S)n(C)c1=O)[N@@H+](C)CC3)OCO2 ZINC000002103573 554044239 /nfs/dbraw/zinc/04/42/39/554044239.db2.gz NYSSJIXHAUREOI-GOSISDBHSA-N 1 2 453.520 2.926 50 0 biogenic JFAALO CC[C@H]1Cc2c3ccccc3[nH]c2[C@@H](c2c(O)[nH]c(=O)n(CCc3ccc(OC)c(OC)c3)c2=O)[NH2+]1 ZINC000008764325 554664664 /nfs/dbraw/zinc/66/46/64/554664664.db2.gz JCKLMQLGCFUQED-UPCLLVRISA-N 1 2 490.560 2.997 50 0 biogenic JFAALO CC[C@H]1Cc2c3ccccc3[nH]c2[C@@H](c2c(=O)[nH]c(=O)n(CCc3ccc(OC)c(OC)c3)c2O)[NH2+]1 ZINC000008764325 554664666 /nfs/dbraw/zinc/66/46/66/554664666.db2.gz JCKLMQLGCFUQED-UPCLLVRISA-N 1 2 490.560 2.997 50 0 biogenic JFAALO COC(=O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCn4cc[nH+]c4)CC(=O)N23)cc1 ZINC000008918538 554815370 /nfs/dbraw/zinc/81/53/70/554815370.db2.gz FQTHQXWVNSSZPP-JYFHCDHNSA-N 1 2 497.555 2.926 50 0 biogenic JFAALO CC[N@@H+]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2C(=O)NC)C1 ZINC000008920375 554817217 /nfs/dbraw/zinc/81/72/17/554817217.db2.gz KNHOBPRLUCGWAO-UHFFFAOYSA-N 1 2 476.624 2.523 50 0 JFAALO CC[N@H+]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2C(=O)NC)C1 ZINC000008920375 554817220 /nfs/dbraw/zinc/81/72/20/554817220.db2.gz KNHOBPRLUCGWAO-UHFFFAOYSA-N 1 2 476.624 2.523 50 0 JFAALO C[C@H](Nc1ccc([NH+]2CCCC2)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000009202798 554973320 /nfs/dbraw/zinc/97/33/20/554973320.db2.gz YNGCTJPUIFZKOZ-SFHVURJKSA-N 1 2 458.584 2.747 50 0 JFAALO CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)C[N@H+]1CCC[C@@H](C(=O)OCC)C1 ZINC000009216052 554984225 /nfs/dbraw/zinc/98/42/25/554984225.db2.gz OYBIDDBYSQBYJJ-CQSZACIVSA-N 1 2 461.515 2.575 50 0 JFAALO CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)C[N@@H+]1CCC[C@@H](C(=O)OCC)C1 ZINC000009216052 554984229 /nfs/dbraw/zinc/98/42/29/554984229.db2.gz OYBIDDBYSQBYJJ-CQSZACIVSA-N 1 2 461.515 2.575 50 0 JFAALO CC1CCC2(CC1)NC(=O)N(NC(=O)C[N@@H+]1CCC[C@H]1c1ccc3c(c1)OCCCO3)C2=O ZINC000009253444 555028613 /nfs/dbraw/zinc/02/86/13/555028613.db2.gz DZNJQJPLEIGUJG-YBBVMAFNSA-N 1 2 456.543 2.517 50 0 JFAALO CC1CCC2(CC1)NC(=O)N(NC(=O)C[N@H+]1CCC[C@H]1c1ccc3c(c1)OCCCO3)C2=O ZINC000009253444 555028616 /nfs/dbraw/zinc/02/86/16/555028616.db2.gz DZNJQJPLEIGUJG-YBBVMAFNSA-N 1 2 456.543 2.517 50 0 JFAALO COc1cc2c(cc1OC)[C@@H](c1c(=O)[nH]c(=O)n(-c3cccc(C(F)(F)F)c3)c1O)[NH2+]CC2 ZINC000009330782 555100903 /nfs/dbraw/zinc/10/09/03/555100903.db2.gz RCKCTAIGEUHILJ-SFHVURJKSA-N 1 2 463.412 2.503 50 0 JFAALO Cc1[nH+]c2ccccc2n1CCNC(=O)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 ZINC000009466760 555243097 /nfs/dbraw/zinc/24/30/97/555243097.db2.gz GJWOLRUFEIMXBX-UHFFFAOYSA-N 1 2 492.557 2.982 50 0 JFAALO C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)cc2)C[C@@H](C)O1 ZINC000013148207 555348513 /nfs/dbraw/zinc/34/85/13/555348513.db2.gz QMHWUJUNRKGYNO-GOQZIQLPSA-N 1 2 483.634 2.956 50 0 JFAALO COc1ccc(OC)c2c1CN(c1cc[nH+]c(N3Cc4c(OC)ccc(OC)c4[C@H](O)C3)n1)C[C@@H]2O ZINC000013164802 555366705 /nfs/dbraw/zinc/36/67/05/555366705.db2.gz GGXYHYVKUYVEOU-ZWKOTPCHSA-N 1 2 494.548 2.618 50 0 JFAALO COc1ccc(OC)c2sc(N(CC[NH+](C)C)C(=O)c3ccccc3S(C)(=O)=O)nc21 ZINC000009707982 555432159 /nfs/dbraw/zinc/43/21/59/555432159.db2.gz XQKGKFXIMULHTK-UHFFFAOYSA-N 1 2 463.581 2.925 50 0 JFAALO C[C@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009711902 555434639 /nfs/dbraw/zinc/43/46/39/555434639.db2.gz ORCCYYCUNSETRK-INIZCTEOSA-N 1 2 458.515 2.523 50 0 JFAALO CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C[N@@H+]1CCc2ccccc2C1 ZINC000009612549 555445806 /nfs/dbraw/zinc/44/58/06/555445806.db2.gz JWSKJGPSBBYVDX-UHFFFAOYSA-N 1 2 486.638 2.551 50 0 JFAALO CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C[N@H+]1CCc2ccccc2C1 ZINC000009612549 555445809 /nfs/dbraw/zinc/44/58/09/555445809.db2.gz JWSKJGPSBBYVDX-UHFFFAOYSA-N 1 2 486.638 2.551 50 0 JFAALO COc1ccc(-c2nnc(SCC(=O)N3CCN(c4cccc[nH+]4)CC3)n2C[C@H]2CCCO2)cc1 ZINC000009778423 555497418 /nfs/dbraw/zinc/49/74/18/555497418.db2.gz NRFUKWHPQLVCIF-OAQYLSRUSA-N 1 2 494.621 2.969 50 0 JFAALO O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000009793283 555511620 /nfs/dbraw/zinc/51/16/20/555511620.db2.gz XZUJIKJGOYCNPE-UHFFFAOYSA-N 1 2 450.564 2.621 50 0 JFAALO O=C(NCC[NH+]1CCOCC1)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Cl)cc1 ZINC000013583923 555521353 /nfs/dbraw/zinc/52/13/53/555521353.db2.gz PDEFYGROVZIZIL-UHFFFAOYSA-N 1 2 463.987 2.544 50 0 JFAALO Clc1nc(NCC[NH+]2CCOCC2)nc(Nc2ccc(I)cc2)n1 ZINC000019867529 555521732 /nfs/dbraw/zinc/52/17/32/555521732.db2.gz SVXBMFVOBWLYKP-UHFFFAOYSA-N 1 2 460.707 2.617 50 0 JFAALO O=C(CN1C(=O)c2cccc3cccc(c32)C1=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000019867788 555522008 /nfs/dbraw/zinc/52/20/08/555522008.db2.gz KDHQMEIEMMQFNJ-UHFFFAOYSA-N 1 2 457.486 2.509 50 0 JFAALO CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OC[C@@H](O)C[NH+]3CCN(CCO)CC3)cc21 ZINC000019908824 555536771 /nfs/dbraw/zinc/53/67/71/555536771.db2.gz AJXYIZCNLPVXNH-QHCPKHFHSA-N 1 2 495.620 2.524 50 0 JFAALO Nc1c(C(=O)NCC[NH+]2CCOCC2)c2nc3ccccc3nc2n1-c1cccc(Cl)c1 ZINC000019939501 555557433 /nfs/dbraw/zinc/55/74/33/555557433.db2.gz ZHGFUURQSRYLIP-UHFFFAOYSA-N 1 2 450.930 2.871 50 0 JFAALO CC1(C)Cc2c3c(nc(N4CCOCC4)c2CO1)sc1c3ncnc1NCC[NH+]1CCOCC1 ZINC000019939212 555557620 /nfs/dbraw/zinc/55/76/20/555557620.db2.gz SDINLSRHPVITGT-UHFFFAOYSA-N 1 2 484.626 2.672 50 0 JFAALO Nc1nc(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)nc(Nc2cccc(Cl)c2)n1 ZINC000019944558 555562772 /nfs/dbraw/zinc/56/27/72/555562772.db2.gz XUQFDGBJZXJJPS-UHFFFAOYSA-N 1 2 453.934 2.897 50 0 JFAALO Nc1nc(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)nc(Nc2ccc(Cl)cc2)n1 ZINC000019944553 555562813 /nfs/dbraw/zinc/56/28/13/555562813.db2.gz INAJTWPRGOKTFE-UHFFFAOYSA-N 1 2 453.934 2.897 50 0 JFAALO COc1cc2oc(=O)c(CC(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c(C)c2cc1OC ZINC000013691623 555586159 /nfs/dbraw/zinc/58/61/59/555586159.db2.gz PEUKNTRCGNKUHY-UHFFFAOYSA-N 1 2 480.517 2.734 50 0 JFAALO Cc1cc(N2CCN(C(=O)CCc3nc4c(cnn4-c4ccccc4)c(=O)[nH]3)CC2)nc(C(C)C)[nH+]1 ZINC000009993338 555588144 /nfs/dbraw/zinc/58/81/44/555588144.db2.gz VYAWTVHGUWECIF-UHFFFAOYSA-N 1 2 486.580 2.612 50 0 JFAALO C[C@@H](O)CN(C[C@@H](C)O)c1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CC[N@@H+](C)C3 ZINC000013770959 555615187 /nfs/dbraw/zinc/61/51/87/555615187.db2.gz SLJSBZQRBQOLKB-ZIAGYGMSSA-N 1 2 463.003 2.657 50 0 JFAALO C[C@@H](O)CN(C[C@@H](C)O)c1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CC[N@H+](C)C3 ZINC000013770959 555615189 /nfs/dbraw/zinc/61/51/89/555615189.db2.gz SLJSBZQRBQOLKB-ZIAGYGMSSA-N 1 2 463.003 2.657 50 0 JFAALO C[C@@H](O)CN(C[C@@H](C)O)c1nc2sc3c(c2c(=O)n1-c1cccc(Cl)c1)CC[N@@H+](C)C3 ZINC000013776099 555616078 /nfs/dbraw/zinc/61/60/78/555616078.db2.gz ZBPCTNGCKPUVSG-ZIAGYGMSSA-N 1 2 463.003 2.657 50 0 JFAALO C[C@@H](O)CN(C[C@@H](C)O)c1nc2sc3c(c2c(=O)n1-c1cccc(Cl)c1)CC[N@H+](C)C3 ZINC000013776099 555616084 /nfs/dbraw/zinc/61/60/84/555616084.db2.gz ZBPCTNGCKPUVSG-ZIAGYGMSSA-N 1 2 463.003 2.657 50 0 JFAALO O=C(c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000020062024 555624534 /nfs/dbraw/zinc/62/45/34/555624534.db2.gz SGQRIMJMEVXRMS-QPJJXVBHSA-N 1 2 490.025 2.832 50 0 JFAALO CS(=O)(=O)N(CCCC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1cccc(Cl)c1 ZINC000013856257 555634697 /nfs/dbraw/zinc/63/46/97/555634697.db2.gz PBOCUGIICOKFBD-UHFFFAOYSA-N 1 2 494.013 2.959 50 0 JFAALO O=C(CNC(=S)N(CCC[NH+]1CCOCC1)Cc1cccs1)N1CCc2ccccc21 ZINC000020107566 555641571 /nfs/dbraw/zinc/64/15/71/555641571.db2.gz OVRFOZVHMMOQTG-UHFFFAOYSA-N 1 2 458.653 2.736 50 0 JFAALO COc1ccc(CC2(C[N@@H+]3CCc4cc(OC)c(OC)cc4[C@@H]3C)C(=O)N(C)C(=O)N(C)C2=O)cc1 ZINC000020113344 555651032 /nfs/dbraw/zinc/65/10/32/555651032.db2.gz RDFADAZYDGLKNU-KRWDZBQOSA-N 1 2 495.576 2.911 50 0 biogenic JFAALO COc1ccc(CC2(C[N@H+]3CCc4cc(OC)c(OC)cc4[C@@H]3C)C(=O)N(C)C(=O)N(C)C2=O)cc1 ZINC000020113344 555651034 /nfs/dbraw/zinc/65/10/34/555651034.db2.gz RDFADAZYDGLKNU-KRWDZBQOSA-N 1 2 495.576 2.911 50 0 biogenic JFAALO Cc1cnc(SCC[NH+]2CCOCC2)nc1[C@H]1CCCN(C(=O)COc2ccccc2)C1 ZINC000020136542 555660716 /nfs/dbraw/zinc/66/07/16/555660716.db2.gz BIGRLRNUJBYSAF-FQEVSTJZSA-N 1 2 456.612 2.994 50 0 JFAALO C[NH+]1CCN(n2c(=O)nc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)c3c2CCCC3)CC1 ZINC000010255213 555663092 /nfs/dbraw/zinc/66/30/92/555663092.db2.gz FDPNRCMHWKKBTF-UHFFFAOYSA-N 1 2 497.543 2.635 50 0 JFAALO C[C@@H](Sc1n[nH]c(=O)n1CCc1ccccc1)C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000014017201 555671526 /nfs/dbraw/zinc/67/15/26/555671526.db2.gz GBSIDYRJFVNPIS-LJQANCHMSA-N 1 2 451.596 2.639 50 0 JFAALO CCOC(=O)c1cnn(-c2cc(=O)n(C)c3ccccc23)c1C[N@H+]1CCC[C@@H](C(=O)OCC)C1 ZINC000020167417 555677696 /nfs/dbraw/zinc/67/76/96/555677696.db2.gz GRENPEIBBOQHEQ-QGZVFWFLSA-N 1 2 466.538 2.676 50 0 JFAALO CCOC(=O)c1cnn(-c2cc(=O)n(C)c3ccccc23)c1C[N@@H+]1CCC[C@@H](C(=O)OCC)C1 ZINC000020167417 555677697 /nfs/dbraw/zinc/67/76/97/555677697.db2.gz GRENPEIBBOQHEQ-QGZVFWFLSA-N 1 2 466.538 2.676 50 0 JFAALO C[C@@H]1C[C@H](C)CN(C(=O)CSc2nc3ccccc3c(=O)n2CCC[NH+]2CCOCC2)C1 ZINC000014077527 555680836 /nfs/dbraw/zinc/68/08/36/555680836.db2.gz NMLDXFGUJWXCAY-KDURUIRLSA-N 1 2 458.628 2.715 50 0 JFAALO COc1ccc(C(=O)N[C@@H]2CCCc3ccccc32)cc1S(=O)(=O)NCCC[NH+]1CCOCC1 ZINC000014083831 555682910 /nfs/dbraw/zinc/68/29/10/555682910.db2.gz SEMIHKATSOCBOZ-JOCHJYFZSA-N 1 2 487.622 2.503 50 0 JFAALO C[C@H](NC(=O)c1cccnc1)c1nnc2n1CC[N@@H+](Cc1cc3c(cc1Cl)OCO3)CC2 ZINC000020208097 555700105 /nfs/dbraw/zinc/70/01/05/555700105.db2.gz RZEHDHNHFGJILG-AWEZNQCLSA-N 1 2 454.918 2.605 50 0 JFAALO C[C@H](NC(=O)c1cccnc1)c1nnc2n1CC[N@H+](Cc1cc3c(cc1Cl)OCO3)CC2 ZINC000020208097 555700106 /nfs/dbraw/zinc/70/01/06/555700106.db2.gz RZEHDHNHFGJILG-AWEZNQCLSA-N 1 2 454.918 2.605 50 0 JFAALO Cn1cc[nH+]c1[C@H](NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1ccc(F)cc1 ZINC000010656463 555730880 /nfs/dbraw/zinc/73/08/80/555730880.db2.gz WHJMGRXJQXWSRN-LJQANCHMSA-N 1 2 462.572 2.927 50 0 JFAALO Cc1[nH+]c2ccccc2n1CCNC(=O)[C@H](C)NS(=O)(=O)c1ccc(Br)cc1 ZINC000010737155 555736957 /nfs/dbraw/zinc/73/69/57/555736957.db2.gz RKMJTMFYUNIBGW-ZDUSSCGKSA-N 1 2 465.373 2.590 50 0 JFAALO COc1ccccc1N1CC[NH+]([C@@H](c2cccs2)[C@@H](C)NC(=O)C(=O)NCc2ccccn2)CC1 ZINC000020289681 555760969 /nfs/dbraw/zinc/76/09/69/555760969.db2.gz ZSTPMAMHMYXJSZ-NTKDMRAZSA-N 1 2 493.633 2.836 50 0 JFAALO C[C@@H]1c2nc3ccccc3n2[C@H](CC(=O)NCC[NH+]2CCOCC2)C(=O)N1Cc1ccccc1 ZINC000020355549 555783932 /nfs/dbraw/zinc/78/39/32/555783932.db2.gz OEIBLKABEXOWEL-AUSIDOKSSA-N 1 2 461.566 2.519 50 0 JFAALO COC(=O)C1=C(N)Oc2cc(C)n(CC[NH+]3CCOCC3)c(=O)c2[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000020356416 555786318 /nfs/dbraw/zinc/78/63/18/555786318.db2.gz XXISSAZSNXAGGY-SFHVURJKSA-N 1 2 494.375 2.663 50 0 JFAALO COC(=O)C1=C(N)Oc2cc(C)n(CC[NH+]3CCOCC3)c(=O)c2[C@H]1c1ccc(Cl)cc1Cl ZINC000020356421 555786355 /nfs/dbraw/zinc/78/63/55/555786355.db2.gz XELHPTOTLKZEKP-GOSISDBHSA-N 1 2 494.375 2.663 50 0 JFAALO C[N@@H+]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc54)cc3)c2C(N)=O)C1 ZINC000011667732 555798511 /nfs/dbraw/zinc/79/85/11/555798511.db2.gz FAVLYAHCEIIPCE-UHFFFAOYSA-N 1 2 496.614 2.839 50 0 JFAALO C[N@H+]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc54)cc3)c2C(N)=O)C1 ZINC000011667732 555798514 /nfs/dbraw/zinc/79/85/14/555798514.db2.gz FAVLYAHCEIIPCE-UHFFFAOYSA-N 1 2 496.614 2.839 50 0 JFAALO Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)NCCCn3cc[nH+]c3)c12 ZINC000011696111 555803353 /nfs/dbraw/zinc/80/33/53/555803353.db2.gz IGCXWOMJSPJOQU-LJQANCHMSA-N 1 2 478.578 2.783 50 0 JFAALO CCCn1c2ccccc2c2cnn(CC(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c(=O)c21 ZINC000020557133 555808769 /nfs/dbraw/zinc/80/87/69/555808769.db2.gz XTDCDIYJCQPFSL-UHFFFAOYSA-N 1 2 487.560 2.834 50 0 JFAALO Cn1c(CCNC(=O)[C@H](c2ccccc2)C2CCCC2)nnc1SCC[NH+]1CCOCC1 ZINC000014994682 555842634 /nfs/dbraw/zinc/84/26/34/555842634.db2.gz HXYPKTLJIGLZDS-JOCHJYFZSA-N 1 2 457.644 2.872 50 0 JFAALO COc1cc(=O)n2c(c1C(=O)N1CCC[C@@H](O)C1)CC[N@@H+](Cc1nc(-c3ccccc3)cs1)CC2 ZINC000015005440 555850141 /nfs/dbraw/zinc/85/01/41/555850141.db2.gz BQAHXGGIQKBVBS-LJQANCHMSA-N 1 2 494.617 2.636 50 0 JFAALO COc1cc(=O)n2c(c1C(=O)N1CCC[C@@H](O)C1)CC[N@H+](Cc1nc(-c3ccccc3)cs1)CC2 ZINC000015005440 555850143 /nfs/dbraw/zinc/85/01/43/555850143.db2.gz BQAHXGGIQKBVBS-LJQANCHMSA-N 1 2 494.617 2.636 50 0 JFAALO CCOC(=O)C1=C(C[NH+]2CCC(C(=O)N3CCCCCC3)CC2)NC(=O)N[C@H]1c1ccccc1 ZINC000022064023 555868625 /nfs/dbraw/zinc/86/86/25/555868625.db2.gz UKTSYJNOSRZDAH-QHCPKHFHSA-N 1 2 468.598 2.972 50 0 JFAALO COc1ccc2c(c1)-c1nc(-n3ncc(C(=O)NCC(C)(C)[NH+]4CCOCC4)c3C)ncc1CC2 ZINC000015072509 555871583 /nfs/dbraw/zinc/87/15/83/555871583.db2.gz KYQVPPHHESYZFQ-UHFFFAOYSA-N 1 2 476.581 2.586 50 0 JFAALO CC[C@@H](C)N(C(=O)CSc1[nH+]cnc2c1cnn2-c1ccccc1)[C@H]1CCS(=O)(=O)C1 ZINC000015088361 555875733 /nfs/dbraw/zinc/87/57/33/555875733.db2.gz WENGYJNRNYKKRW-WBVHZDCISA-N 1 2 459.597 2.722 50 0 JFAALO CCOC(=O)c1c(C)c(C)n(Cc2cccs2)c1NC(=O)C[NH+](CCOC)CCOC ZINC000022241951 555895662 /nfs/dbraw/zinc/89/56/62/555895662.db2.gz LVTLDQWWJIXKTF-UHFFFAOYSA-N 1 2 451.589 2.925 50 0 JFAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccccc1C(=O)N1CCCCC1)[N@H+](C)CC3)OCO2 ZINC000015415033 555906955 /nfs/dbraw/zinc/90/69/55/555906955.db2.gz YEENEDPMQQLJMH-OAQYLSRUSA-N 1 2 476.537 2.603 50 0 biogenic JFAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccccc1C(=O)N1CCCCC1)[N@@H+](C)CC3)OCO2 ZINC000015415033 555906956 /nfs/dbraw/zinc/90/69/56/555906956.db2.gz YEENEDPMQQLJMH-OAQYLSRUSA-N 1 2 476.537 2.603 50 0 biogenic JFAALO COc1ccc(NC(=O)C[N@@H+](Cc2cccs2)C[C@H]2CCCO2)cc1S(=O)(=O)N(C)C ZINC000015521335 555913152 /nfs/dbraw/zinc/91/31/52/555913152.db2.gz NNKXBMZYOUYZAH-QGZVFWFLSA-N 1 2 467.613 2.627 50 0 JFAALO COc1ccc(NC(=O)C[N@H+](Cc2cccs2)C[C@H]2CCCO2)cc1S(=O)(=O)N(C)C ZINC000015521335 555913155 /nfs/dbraw/zinc/91/31/55/555913155.db2.gz NNKXBMZYOUYZAH-QGZVFWFLSA-N 1 2 467.613 2.627 50 0 JFAALO COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1NC(=O)Cc1ccc(Br)cc1 ZINC000015638010 555921001 /nfs/dbraw/zinc/92/10/01/555921001.db2.gz RUQQIDDREYSKKJ-UHFFFAOYSA-N 1 2 482.400 2.575 50 0 JFAALO COCCN1C(=O)C[C@](CC(=O)N2CCCC[C@H]2c2[nH+]ccn2C)(c2ccccc2C)C1=O ZINC000012149438 555921519 /nfs/dbraw/zinc/92/15/19/555921519.db2.gz QOSIOYOSYCPMMH-NBGIEHNGSA-N 1 2 452.555 2.516 50 0 JFAALO CCc1nc2n(n1)C(=O)C([C@H](c1cccc(C(F)(F)F)c1)N1CC[NH+](CCO)CC1)S2 ZINC000022854614 555961209 /nfs/dbraw/zinc/96/12/09/555961209.db2.gz JGLNHGFIQJAXIW-INIZCTEOSA-N 1 2 455.506 2.777 50 0 JFAALO O=C(CSc1nc(=O)n(CC[NH+]2CCOCC2)c2c1CCCC2)Nc1ccccc1Cl ZINC000022909184 555966923 /nfs/dbraw/zinc/96/69/23/555966923.db2.gz WTKPYPHDVNFLGI-UHFFFAOYSA-N 1 2 463.003 2.839 50 0 JFAALO COCCCNC(=O)CN1CC[NH+](Cc2cn(Cc3ccccc3)nc2-c2cccs2)CC1 ZINC000022918873 555972782 /nfs/dbraw/zinc/97/27/82/555972782.db2.gz ZRBUEPKZAWQIBN-UHFFFAOYSA-N 1 2 467.639 2.930 50 0 JFAALO O=C(CN1CC[NH+](CCOc2ccc(Cl)cc2)CC1)Nc1ccccc1C(=O)NC1CC1 ZINC000022918900 555972805 /nfs/dbraw/zinc/97/28/05/555972805.db2.gz XZVKAJXJDJGCLG-UHFFFAOYSA-N 1 2 456.974 2.867 50 0 JFAALO CN(Cc1ccc(Br)cc1)C(=O)C[NH+]1CCN(CC(=O)Nc2ccc(F)cc2)CC1 ZINC000022931203 555984185 /nfs/dbraw/zinc/98/41/85/555984185.db2.gz BWIBNLSGMHSQMG-UHFFFAOYSA-N 1 2 477.378 2.803 50 0 JFAALO C[C@@H]1C[C@H](C)CN(C(=O)C[NH+]2CCN(CC(=O)Nc3ccccc3Br)CC2)C1 ZINC000022932954 555985528 /nfs/dbraw/zinc/98/55/28/555985528.db2.gz SDMYYHAZKAPTOY-CALCHBBNSA-N 1 2 451.409 2.510 50 0 JFAALO Cc1sc2nc(CN3CC[NH+](CC(=O)N[C@H]4CCCc5ccccc54)CC3)[nH]c(=O)c2c1C ZINC000022942197 555992675 /nfs/dbraw/zinc/99/26/75/555992675.db2.gz WSSWCAWYZIRSEA-FQEVSTJZSA-N 1 2 465.623 2.913 50 0 JFAALO COc1ccc([C@@H](c2c(O)cc(C)n(Cc3ccccc3)c2=O)[NH+]2CCN(CCO)CC2)cc1 ZINC000023086389 556007393 /nfs/dbraw/zinc/00/73/93/556007393.db2.gz MQPBVTOCMHUFIE-SANMLTNESA-N 1 2 463.578 2.619 50 0 JFAALO COc1ccc([C@H](NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c2[nH+]ccn2C)cc1 ZINC000012535186 556007518 /nfs/dbraw/zinc/00/75/18/556007518.db2.gz VWHVKDWITNVBRS-QFIPXVFZSA-N 1 2 486.569 2.874 50 0 JFAALO Cc1ccc2[nH]c3c(ncn(CCC(=O)N4CC[NH+](Cc5ccc6c(c5)OCO6)CC4)c3=O)c2c1 ZINC000023125624 556014018 /nfs/dbraw/zinc/01/40/18/556014018.db2.gz XDHGQWNPCGKZBU-UHFFFAOYSA-N 1 2 473.533 2.649 50 0 JFAALO CCn1c(C)nc2cc(NS(=O)(=O)c3ccccc3)cc(C(=O)NCCC[NH+]3CCOCC3)c21 ZINC000023128457 556017524 /nfs/dbraw/zinc/01/75/24/556017524.db2.gz CBYCWMCVVLFJNK-UHFFFAOYSA-N 1 2 485.610 2.618 50 0 JFAALO COc1ccc([C@H](NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c2[nH+]ccn2C)cc1 ZINC000012547222 556024082 /nfs/dbraw/zinc/02/40/82/556024082.db2.gz CFIOBAASAVOARK-QHCPKHFHSA-N 1 2 462.531 2.996 50 0 JFAALO COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3[nH+]ccn3C)c3cccc(F)c3)CC2)cc1 ZINC000012550972 556032386 /nfs/dbraw/zinc/03/23/86/556032386.db2.gz ONPWZWOITLPKKU-JOCHJYFZSA-N 1 2 486.569 2.874 50 0 JFAALO C[C@@H](C(=O)NC1CC1)[NH+]1CCN(CC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1 ZINC000023248674 556034489 /nfs/dbraw/zinc/03/44/89/556034489.db2.gz STZRDBVPJVTDDY-LBPRGKRZSA-N 1 2 466.426 2.947 50 0 JFAALO CCOC(=O)c1ccc(S(=O)(=O)N2CC[NH+](C[C@@H](O)COc3cccc4ccccc43)CC2)cc1 ZINC000012553015 556036527 /nfs/dbraw/zinc/03/65/27/556036527.db2.gz UJTKQPNZBDNLFZ-JOCHJYFZSA-N 1 2 498.601 2.763 50 0 JFAALO Cc1cccnc1C[NH+]1CCN(C(=O)Cn2cc(NC(=O)CCC(=O)c3ccccc3)cn2)CC1 ZINC000023339574 556047759 /nfs/dbraw/zinc/04/77/59/556047759.db2.gz OOMVWWDWWBXMGU-UHFFFAOYSA-N 1 2 474.565 2.533 50 0 JFAALO CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(-c4cn5c([nH+]4)CCC5)cc3)c2)CC1 ZINC000012558875 556048990 /nfs/dbraw/zinc/04/89/90/556048990.db2.gz LKYRQOWQRAWMJO-UHFFFAOYSA-N 1 2 493.589 2.601 50 0 JFAALO COc1ccc2c(CC(=O)Nc3ccc(S(=O)(=O)NCCC[NH+]4CCOCC4)cc3)coc2c1 ZINC000012567391 556066227 /nfs/dbraw/zinc/06/62/27/556066227.db2.gz DUUGOAMTYILYHF-UHFFFAOYSA-N 1 2 487.578 2.623 50 0 JFAALO COc1ccc(-c2cc(N3CC[NH+](CC(=O)N(C)c4ccccc4)CC3)n3ncnc3n2)cc1 ZINC000023459555 556071061 /nfs/dbraw/zinc/07/10/61/556071061.db2.gz AWXPXWADIGFPCT-UHFFFAOYSA-N 1 2 457.538 2.585 50 0 JFAALO Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N3CCN(c4cccc[nH+]4)CC3)cc2)cc1 ZINC000012578203 556077458 /nfs/dbraw/zinc/07/74/58/556077458.db2.gz FKFLBOOZBXRDFH-UHFFFAOYSA-N 1 2 480.590 2.943 50 0 JFAALO O=C(C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000023642284 556081706 /nfs/dbraw/zinc/08/17/06/556081706.db2.gz LMNCUXDUFAGVGE-LPYMAVHISA-N 1 2 483.634 2.922 50 0 JFAALO O=C(c1ccc(F)cc1)N1CCC(C(=O)N2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)CC1 ZINC000023805324 556088920 /nfs/dbraw/zinc/08/89/20/556088920.db2.gz VOWMFNQBWNTGST-UHFFFAOYSA-N 1 2 451.542 2.957 50 0 JFAALO Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CC[NH+](Cc4ccc5c(c4)CCO5)CC3)CC2)cc1 ZINC000023864541 556093455 /nfs/dbraw/zinc/09/34/55/556093455.db2.gz WCRSMZJVMSAEPI-UHFFFAOYSA-N 1 2 483.634 2.675 50 0 JFAALO CCCN(CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)Cc1nnc(-c2ccco2)o1 ZINC000023882335 556098504 /nfs/dbraw/zinc/09/85/04/556098504.db2.gz BNRMSUDSNFKDJZ-UHFFFAOYSA-N 1 2 467.526 2.615 50 0 JFAALO Cc1ccc([C@@H](C[NH+]2CCOCC2)NC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1 ZINC000023955572 556103697 /nfs/dbraw/zinc/10/36/97/556103697.db2.gz LYQQCBSODYRCMP-XMMPIXPASA-N 1 2 483.590 2.870 50 0 JFAALO O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)N1CC[NH+](Cc2ccncc2)CC1 ZINC000023956071 556104619 /nfs/dbraw/zinc/10/46/19/556104619.db2.gz ADDHIEKGQFTFHB-UHFFFAOYSA-N 1 2 451.577 2.926 50 0 JFAALO COc1ccc(C)cc1C[NH+]1CCN(C(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)CC1 ZINC000023967892 556107573 /nfs/dbraw/zinc/10/75/73/556107573.db2.gz FTYCDDZFBYHMSB-UHFFFAOYSA-N 1 2 496.633 2.509 50 0 JFAALO CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CC[NH+]([C@H](C(N)=O)c3ccccc3)CC2)nc1 ZINC000023990136 556114446 /nfs/dbraw/zinc/11/44/46/556114446.db2.gz VKCKXAIFAHTOTL-DEOSSOPVSA-N 1 2 479.606 2.645 50 0 JFAALO O=C(Nc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1)[C@@H]1COc2ccc(Cl)cc2C1 ZINC000023995920 556115784 /nfs/dbraw/zinc/11/57/84/556115784.db2.gz AAAXHHJSVPEQOB-SFHVURJKSA-N 1 2 494.013 2.530 50 0 JFAALO COc1cc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)ccc1O ZINC000024148039 556124434 /nfs/dbraw/zinc/12/44/34/556124434.db2.gz VNOKEDWQEMFUNU-JOCHJYFZSA-N 1 2 468.481 2.914 50 0 JFAALO COc1ccc(C(=O)N[C@@H](C[NH+]2CCOCC2)c2ccc(C)cc2)cc1S(=O)(=O)N1CCCC1 ZINC000012907350 556126190 /nfs/dbraw/zinc/12/61/90/556126190.db2.gz VLPXUFYFUPNKPL-QFIPXVFZSA-N 1 2 487.622 2.591 50 0 JFAALO COc1ccc(C[NH+]2CCN(C(=O)CCCn3cnc4c(C)cccc4c3=O)CC2)cc1F ZINC000024616305 556142595 /nfs/dbraw/zinc/14/25/95/556142595.db2.gz RZLAWXYOMKZSHO-UHFFFAOYSA-N 1 2 452.530 2.977 50 0 JFAALO O=C(C[N@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CC=C(c2ccccc2)CC1 ZINC000012930827 556147573 /nfs/dbraw/zinc/14/75/73/556147573.db2.gz WVTLNGCDCMBICT-UHFFFAOYSA-N 1 2 457.571 2.838 50 0 JFAALO O=C(C[N@@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CC=C(c2ccccc2)CC1 ZINC000012930827 556147576 /nfs/dbraw/zinc/14/75/76/556147576.db2.gz WVTLNGCDCMBICT-UHFFFAOYSA-N 1 2 457.571 2.838 50 0 JFAALO Cn1c(=O)c2c(-c3ccccc3)csc2nc1SCC(=O)NCC(C)(C)[NH+]1CCOCC1 ZINC000024758766 556151006 /nfs/dbraw/zinc/15/10/06/556151006.db2.gz PWMKBVHUECCTDC-UHFFFAOYSA-N 1 2 472.636 2.981 50 0 JFAALO O=S(=O)(c1ccc(F)c(F)c1)N1CCN(c2[nH+]cnc3c2cnn3-c2ccccc2)CC1 ZINC000024840403 556160075 /nfs/dbraw/zinc/16/00/75/556160075.db2.gz SJSFIKFHXYUXCV-UHFFFAOYSA-N 1 2 456.478 2.605 50 0 JFAALO O=S(=O)(c1ccccc1F)N1CCN(c2[nH+]cnc3c2cnn3-c2ccc(F)cc2)CC1 ZINC000012977520 556170332 /nfs/dbraw/zinc/17/03/32/556170332.db2.gz SPJZVJNWJQVNAD-UHFFFAOYSA-N 1 2 456.478 2.605 50 0 JFAALO C[C@H](C(=O)NC12CC3CC(CC(C3)C1)C2)[NH+]1CCC(NS(=O)(=O)c2cccs2)CC1 ZINC000012984787 556178305 /nfs/dbraw/zinc/17/83/05/556178305.db2.gz FHFZTNHTCCFDCW-NOCBQHASSA-N 1 2 451.658 2.964 50 0 JFAALO COC(=O)c1ccc2c(c1)[nH]c(=S)n(CC[NH+]1CCN(c3cccc(Cl)c3)CC1)c2=O ZINC000016942381 556181299 /nfs/dbraw/zinc/18/12/99/556181299.db2.gz CTGKFKFNDVKEGL-UHFFFAOYSA-N 1 2 458.971 2.947 50 0 JFAALO COc1cn(CC(=O)Nc2cccc(F)c2)c(C[NH+]2CCN(c3ccccc3)CC2)cc1=O ZINC000016974740 556193585 /nfs/dbraw/zinc/19/35/85/556193585.db2.gz TVIFZTGLZGQEGB-UHFFFAOYSA-N 1 2 450.514 2.957 50 0 JFAALO COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2cccc(Cn3cc[nH+]c3)c2)CC1 ZINC000025171040 556201908 /nfs/dbraw/zinc/20/19/08/556201908.db2.gz RXLSFHBTMVJKBJ-UHFFFAOYSA-N 1 2 482.562 2.757 50 0 JFAALO CC(=O)N(c1nc(/C=C/C(=O)N2CC[NH+](CC(=O)N3CCCC3)CC2)cs1)c1ccccc1F ZINC000025197196 556205097 /nfs/dbraw/zinc/20/50/97/556205097.db2.gz BIWIGATXLVJZNU-CMDGGOBGSA-N 1 2 485.585 2.747 50 0 JFAALO COc1ccc(COC[C@H](O)C[NH+]2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc1 ZINC000025571920 556221821 /nfs/dbraw/zinc/22/18/21/556221821.db2.gz JVCRIFIKDIMTDL-JOCHJYFZSA-N 1 2 462.612 2.703 50 0 JFAALO CCOc1ccc(OC[C@H](O)C[N@H+](CC)Cc2nc3cc(OC)c(OC)cc3c(=O)[nH]2)cc1 ZINC000025660345 556228651 /nfs/dbraw/zinc/22/86/51/556228651.db2.gz VEOWBFQRXWQUMF-MRXNPFEDSA-N 1 2 457.527 2.601 50 0 JFAALO CCOc1ccc(OC[C@H](O)C[N@@H+](CC)Cc2nc3cc(OC)c(OC)cc3c(=O)[nH]2)cc1 ZINC000025660345 556228657 /nfs/dbraw/zinc/22/86/57/556228657.db2.gz VEOWBFQRXWQUMF-MRXNPFEDSA-N 1 2 457.527 2.601 50 0 JFAALO O=C(NCCn1ncc2c1nc[nH+]c2N1CCN(c2ccccc2)CC1)C(=O)c1c[nH]c2ccccc12 ZINC000017190487 556236638 /nfs/dbraw/zinc/23/66/38/556236638.db2.gz TXIDCYFMQFWTMY-UHFFFAOYSA-N 1 2 494.559 2.633 50 0 JFAALO O=C(c1cn(C[C@H]2CCCO2)cc2c(=O)n(-c3ccccc3)nc1-2)N1CC[NH+](Cc2ccccn2)CC1 ZINC000017192387 556237275 /nfs/dbraw/zinc/23/72/75/556237275.db2.gz ZXYNVKIYUXYIKT-HSZRJFAPSA-N 1 2 498.587 2.671 50 0 JFAALO COc1ccc(C[NH+]2CCN(C(=O)CCC(=O)Nc3nnc(CC(C)C)s3)CC2)cc1F ZINC000017208701 556241587 /nfs/dbraw/zinc/24/15/87/556241587.db2.gz JHHAMQOEALLLRE-UHFFFAOYSA-N 1 2 463.579 2.947 50 0 JFAALO Cc1ccccc1N1CC[NH+](CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1 ZINC000013056945 556252025 /nfs/dbraw/zinc/25/20/25/556252025.db2.gz BLWVCMBIBQZYFN-UHFFFAOYSA-N 1 2 456.612 2.930 50 0 JFAALO CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NCCC[NH+](C)C)s1 ZINC000017316761 556258331 /nfs/dbraw/zinc/25/83/31/556258331.db2.gz IJTXVSKUFZYJTB-UHFFFAOYSA-N 1 2 452.023 2.787 50 0 JFAALO COc1ccc(C(=O)N2CC[NH+](CCOc3ccc(Cl)cc3)CC2)cc1S(=O)(=O)NC(C)C ZINC000018122111 556290839 /nfs/dbraw/zinc/29/08/39/556290839.db2.gz SPAOWYBOAYUWTL-UHFFFAOYSA-N 1 2 496.029 2.872 50 0 JFAALO COc1ccc(CCN2C(=O)C[C@H]([NH+]3CCN(c4ccc(Cl)cc4)CC3)C2=O)cc1OC ZINC000018190744 556300954 /nfs/dbraw/zinc/30/09/54/556300954.db2.gz UXGDUWVETQYTKV-FQEVSTJZSA-N 1 2 457.958 2.849 50 0 JFAALO O=S(=O)(c1ccc2c(c1)OCCCO2)N1CC[NH+](C[C@@H](O)COc2ccc3ccccc3c2)CC1 ZINC000013108697 556306121 /nfs/dbraw/zinc/30/61/21/556306121.db2.gz IKYRMSVHOLIUBT-JOCHJYFZSA-N 1 2 498.601 2.747 50 0 JFAALO O=S(=O)(c1ccc2c(c1)OCCCO2)N1CC[NH+](C[C@H](O)COc2ccc3ccccc3c2)CC1 ZINC000013108700 556306177 /nfs/dbraw/zinc/30/61/77/556306177.db2.gz IKYRMSVHOLIUBT-QFIPXVFZSA-N 1 2 498.601 2.747 50 0 JFAALO Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CC[NH+](Cc4cccs4)CC3)C2)s1 ZINC000027999579 556312358 /nfs/dbraw/zinc/31/23/58/556312358.db2.gz MPRQDUSAPUZCOP-QGZVFWFLSA-N 1 2 453.655 2.863 50 0 JFAALO C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)N[C@H](c3[nH+]ccn3C)c3ccccc3F)c2)C[C@@H](C)O1 ZINC000018236734 556314021 /nfs/dbraw/zinc/31/40/21/556314021.db2.gz BMVIJWGKSHZETB-YVHKJVDXSA-N 1 2 486.569 2.877 50 0 JFAALO CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cn2)c1C ZINC000018378149 556320605 /nfs/dbraw/zinc/32/06/05/556320605.db2.gz MKUOQEYKKJHMBL-MRXNPFEDSA-N 1 2 464.613 2.529 50 0 JFAALO CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)N2CC[NH+](CCOc3ccccc3)CC2)cc1 ZINC000018826818 556324139 /nfs/dbraw/zinc/32/41/39/556324139.db2.gz KVTRZKQDRTXBSI-NTCAYCPXSA-N 1 2 471.623 2.954 50 0 JFAALO O=C(NCc1ccc(Cn2cc[nH+]c2)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 ZINC000028695321 556339929 /nfs/dbraw/zinc/33/99/29/556339929.db2.gz NIWBMKGEPACQDG-HXUWFJFHSA-N 1 2 456.543 2.788 50 0 JFAALO CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@@H+]2CCC[C@@H]2c2ccc(OC)cc2OC)C1=O ZINC000028726199 556340337 /nfs/dbraw/zinc/34/03/37/556340337.db2.gz GWYSRCTZTZGSET-NLFFAJNJSA-N 1 2 466.538 2.729 50 0 JFAALO CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@H+]2CCC[C@@H]2c2ccc(OC)cc2OC)C1=O ZINC000028726199 556340340 /nfs/dbraw/zinc/34/03/40/556340340.db2.gz GWYSRCTZTZGSET-NLFFAJNJSA-N 1 2 466.538 2.729 50 0 JFAALO COc1cc(OC)cc([C@@H](NC(=O)[C@@H]2CC(=O)N(c3ccccc3F)C2)c2[nH+]ccn2C)c1 ZINC000029130831 556347376 /nfs/dbraw/zinc/34/73/76/556347376.db2.gz ZABUGCUMXRFYLA-OPAMFIHVSA-N 1 2 452.486 2.835 50 0 JFAALO Cc1nn(C)c2nc(-c3cccs3)cc(C(=O)NC[C@@]3([NH+]4CCOCC4)CCSC3)c12 ZINC000029348933 556350564 /nfs/dbraw/zinc/35/05/64/556350564.db2.gz BTGWPCKDULWPDZ-QFIPXVFZSA-N 1 2 457.625 2.943 50 0 JFAALO O=C(C[C@H]1C(=O)N(Cc2ccccc2)C(=S)N1CC[NH+]1CCOCC1)Nc1ccc(Cl)cc1 ZINC000019810117 556380978 /nfs/dbraw/zinc/38/09/78/556380978.db2.gz MNVYFFIZMCQISI-NRFANRHFSA-N 1 2 487.025 2.999 50 0 JFAALO C[N@H+](CC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)Cc1ccc(Cl)cc1Cl ZINC000031053053 556391380 /nfs/dbraw/zinc/39/13/80/556391380.db2.gz RBYLRTBFWBKACI-NRFANRHFSA-N 1 2 478.376 2.936 50 0 JFAALO C[N@@H+](CC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)Cc1ccc(Cl)cc1Cl ZINC000031053053 556391384 /nfs/dbraw/zinc/39/13/84/556391384.db2.gz RBYLRTBFWBKACI-NRFANRHFSA-N 1 2 478.376 2.936 50 0 JFAALO C[C@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000031811883 556406463 /nfs/dbraw/zinc/40/64/63/556406463.db2.gz SAOBWTKNBKZMNC-KRWDZBQOSA-N 1 2 460.563 2.949 50 0 JFAALO COc1ccc(OCC[NH+]2CCN(C(=O)C[C@H](NC(N)=O)c3ccc(Cl)cc3)CC2)cc1 ZINC000032497300 556436738 /nfs/dbraw/zinc/43/67/38/556436738.db2.gz QYHQKKLRTRMXJC-NRFANRHFSA-N 1 2 460.962 2.671 50 0 JFAALO C[C@@H](Sc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cn1)C(=O)NC(C)(C)C ZINC000032776279 556491505 /nfs/dbraw/zinc/49/15/05/556491505.db2.gz JZFVKSOKOKKXKX-GOSISDBHSA-N 1 2 476.668 2.983 50 0 JFAALO CCOC(=O)C1=C(C[NH2+][C@@H](C)c2ccc(S(C)(=O)=O)cc2)NC(=O)N[C@H]1c1ccccc1 ZINC000032797376 556496262 /nfs/dbraw/zinc/49/62/62/556496262.db2.gz MYPFRQODBGJRQF-BTYIYWSLSA-N 1 2 457.552 2.612 50 0 JFAALO CCOC(=O)C1C(C[NH2+][C@@H](C)c2ccc(S(C)(=O)=O)cc2)=NC(=O)N[C@H]1c1ccccc1 ZINC000032797376 556496267 /nfs/dbraw/zinc/49/62/67/556496267.db2.gz MYPFRQODBGJRQF-BTYIYWSLSA-N 1 2 457.552 2.612 50 0 JFAALO CC[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)[C@@]34CCC(=O)N3c3ccccc3S4)cc2)CC1 ZINC000032845064 556509210 /nfs/dbraw/zinc/50/92/10/556509210.db2.gz NEHZAKMYILNCCP-QHCPKHFHSA-N 1 2 486.619 2.580 50 0 JFAALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)NCc3ccc(N4CCCC4=O)cc3)CC2)c1 ZINC000032891563 556524024 /nfs/dbraw/zinc/52/40/24/556524024.db2.gz GWOHFYZWCGUIEI-UHFFFAOYSA-N 1 2 452.555 2.858 50 0 JFAALO CCc1ccc(S(=O)(=O)c2nnn3c4ccsc4c(N4CC[NH+](CC)CC4)nc23)cc1 ZINC000008589414 562942038 /nfs/dbraw/zinc/94/20/38/562942038.db2.gz ILKCYCZMXZARRV-UHFFFAOYSA-N 1 2 456.597 2.876 50 0 JFAALO Cc1noc(/C=C/[NH+](C)C)c1S(=O)(=O)N1CCC[C@@H](C(=O)NCc2ccc(Cl)cc2)C1 ZINC000049694066 563203131 /nfs/dbraw/zinc/20/31/31/563203131.db2.gz WXGVUXIMTOUZLU-DPCFLFMUSA-N 1 2 466.991 2.886 50 0 JFAALO CCc1ccc(NC(=O)CN(C(=O)N2CC[NH+](CC)CC2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000056964064 563206419 /nfs/dbraw/zinc/20/64/19/563206419.db2.gz UBOCXYSBMHWICJ-UHFFFAOYSA-N 1 2 472.611 2.944 50 0 JFAALO Cn1c(=O)cc(OCCCC(=O)NCC[NH+]2CCN(c3ccccc3F)CC2)c2ccccc21 ZINC000058056216 563206531 /nfs/dbraw/zinc/20/65/31/563206531.db2.gz OWCCMWHYMMUXTM-UHFFFAOYSA-N 1 2 466.557 2.775 50 0 JFAALO O=c1c(Cl)c(N2CC[NH+](CCOc3ccccc3)CC2)cnn1-c1nc2ccccc2[nH]1 ZINC000053517353 569589172 /nfs/dbraw/zinc/58/91/72/569589172.db2.gz PNEUIYYZOVXDPB-UHFFFAOYSA-N 1 2 450.930 2.963 50 0 JFAALO O=C(CCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000008661807 569592700 /nfs/dbraw/zinc/59/27/00/569592700.db2.gz FCRVDEGDHOSUDR-UHFFFAOYSA-N 1 2 466.563 2.959 50 0 JFAALO O=C(NCCc1ccccc1)C(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000056945594 569592753 /nfs/dbraw/zinc/59/27/53/569592753.db2.gz APOMGGOWJGBTRW-QHCPKHFHSA-N 1 2 464.541 2.757 50 0 JFAALO Cc1cccc(Cn2c(N3CC[NH+](Cc4cccc(Cl)c4)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1 ZINC000056952645 569593202 /nfs/dbraw/zinc/59/32/02/569593202.db2.gz PVDXRAJDJXOSCB-UHFFFAOYSA-N 1 2 478.984 2.756 50 0 JFAALO CC(C)CCn1c2c(nc1N1CC[NH+](Cc3ccc(Br)cc3)CC1)n(C)c(=O)[nH]c2=O ZINC000056952523 569593240 /nfs/dbraw/zinc/59/32/40/569593240.db2.gz DYWNDNPXZUPIKK-UHFFFAOYSA-N 1 2 489.418 2.554 50 0 JFAALO COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)C[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000057058849 569594294 /nfs/dbraw/zinc/59/42/94/569594294.db2.gz BGUIUAUVQXFDBT-UHFFFAOYSA-N 1 2 470.501 2.872 50 0 JFAALO COC(=O)C1C(C[NH+]2CCN(c3ccc(C)cc3)CC2)=NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 ZINC000057414505 569599922 /nfs/dbraw/zinc/59/99/22/569599922.db2.gz UAWYYLKADQIIAG-DEOSSOPVSA-N 1 2 480.565 2.615 50 0 JFAALO COC(=O)C1C(C[NH+]2CCN(c3cccc(Cl)c3)CC2)=NC(=O)N[C@H]1c1cccc(OC)c1 ZINC000057414653 569599927 /nfs/dbraw/zinc/59/99/27/569599927.db2.gz FWFKUPGOFUYFKO-QFIPXVFZSA-N 1 2 470.957 2.952 50 0 JFAALO COC(=O)C1C(C[NH+]2CCN(c3ccccc3C)CC2)=NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 ZINC000057414501 569599992 /nfs/dbraw/zinc/59/99/92/569599992.db2.gz BUMMRUHABIYPNO-XMMPIXPASA-N 1 2 480.565 2.615 50 0 JFAALO COC(=O)C1C(C[NH+]2CCN(c3ccc(C)cc3)CC2)=NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000057414874 569600454 /nfs/dbraw/zinc/60/04/54/569600454.db2.gz PVKMBQKOKAWZKA-QHCPKHFHSA-N 1 2 450.539 2.607 50 0 JFAALO CCc1ccc([C@@H]2NC(=O)N=C(C[NH+]3CCN(c4cccc(OC)c4)CC3)C2C(=O)OC)cc1 ZINC000057415233 569600631 /nfs/dbraw/zinc/60/06/31/569600631.db2.gz RYSYRQBRFCZSTD-DEOSSOPVSA-N 1 2 464.566 2.861 50 0 JFAALO CCOc1ccc([C@@H]2NC(=O)N=C(C[NH+]3CCN(c4cccc(OC)c4)CC3)C2C(=O)OC)cc1 ZINC000057415399 569600897 /nfs/dbraw/zinc/60/08/97/569600897.db2.gz IEPRYXWJKKYXPU-DEOSSOPVSA-N 1 2 480.565 2.697 50 0 JFAALO CCOC(=O)C1=C(C[NH+]2CCC(NC(=O)OC(C)(C)C)CC2)NC(=O)N[C@H]1c1cccs1 ZINC000057416069 569601211 /nfs/dbraw/zinc/60/12/11/569601211.db2.gz NGNYJNGHOJRXJV-SFHVURJKSA-N 1 2 464.588 2.908 50 0 JFAALO COc1ccc(OC)c(-c2nn(-c3ccccc3)cc2CCC(=O)NCC[NH+]2CCOCC2)c1 ZINC000032974998 569605996 /nfs/dbraw/zinc/60/59/96/569605996.db2.gz ZPNITXJEGOBZCO-UHFFFAOYSA-N 1 2 464.566 2.938 50 0 JFAALO O=C(CSCc1nnc(C(=O)Nc2cccc(F)c2)s1)N1CCN(c2cccc[nH+]2)CC1 ZINC000032987261 569609326 /nfs/dbraw/zinc/60/93/26/569609326.db2.gz AOHUNYYWRSZNKQ-UHFFFAOYSA-N 1 2 472.571 2.907 50 0 JFAALO COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)C[NH+]1CCN(c2ccccc2OC)CC1 ZINC000061926933 569609420 /nfs/dbraw/zinc/60/94/20/569609420.db2.gz LINJLJIKCNLOMU-UHFFFAOYSA-N 1 2 452.511 2.732 50 0 JFAALO O=C(CCCc1nnc(C(=O)Nc2cccc(F)c2)s1)N1CCN(c2cccc[nH+]2)CC1 ZINC000032995425 569610237 /nfs/dbraw/zinc/61/02/37/569610237.db2.gz QUVANCWRASZVSS-UHFFFAOYSA-N 1 2 454.531 2.996 50 0 JFAALO Cc1ccc(Cl)cc1N1CC[NH+](CCNC(=O)CSc2nc3ccccc3n(C)c2=O)CC1 ZINC000033006670 569614903 /nfs/dbraw/zinc/61/49/03/569614903.db2.gz UYLPHKGHAIAJPZ-UHFFFAOYSA-N 1 2 486.041 2.926 50 0 JFAALO C[C@H](OC[C@H](O)C[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc(Cl)cc1 ZINC000033014996 569618068 /nfs/dbraw/zinc/61/80/68/569618068.db2.gz NZUJNWIROWTAHF-FXAWDEMLSA-N 1 2 497.013 2.556 50 0 JFAALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)CCNS(=O)(=O)c3ccc4ccccc4c3)CC2)c1 ZINC000033024161 569619743 /nfs/dbraw/zinc/61/97/43/569619743.db2.gz SZEWFDSNIHWCFR-UHFFFAOYSA-N 1 2 497.617 2.870 50 0 JFAALO CC[C@@H](C(=O)NCC[NH+]1CCN(c2ccccc2F)CC1)n1c2ccccc2c2cnn(C)c(=O)c21 ZINC000064839457 569637284 /nfs/dbraw/zinc/63/72/84/569637284.db2.gz IUVKOOCMQYCRKU-QFIPXVFZSA-N 1 2 490.583 2.917 50 0 JFAALO CN(C)c1nc(N2CCN(c3ccccc3F)CC2)[nH+]c2c1CN(S(=O)(=O)c1ccccc1)CC2 ZINC000034676863 569641761 /nfs/dbraw/zinc/64/17/61/569641761.db2.gz HNJWPZQBARBFKU-UHFFFAOYSA-N 1 2 496.612 2.755 50 0 JFAALO O=C(c1ccccc1)N(CC[NH+]1CCOCC1)C[C@@H]1CN(C(=O)c2ccccc2Cl)CCO1 ZINC000034686181 569645064 /nfs/dbraw/zinc/64/50/64/569645064.db2.gz YOGOJSFGMQWMNA-OAQYLSRUSA-N 1 2 471.985 2.656 50 0 JFAALO O=C(c1ccco1)N1CCO[C@@H](C[NH+]2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)C1 ZINC000034685986 569645136 /nfs/dbraw/zinc/64/51/36/569645136.db2.gz FRGDKSFVNFUCMI-SFHVURJKSA-N 1 2 451.445 2.597 50 0 JFAALO COc1cccc(OC)c1C(=O)N1CC[NH+](C[C@@H]2CN(C(=O)c3cccc(Cl)c3)CCO2)CC1 ZINC000034686113 569645195 /nfs/dbraw/zinc/64/51/95/569645195.db2.gz OSUAHJUBADLBNN-HXUWFJFHSA-N 1 2 487.984 2.656 50 0 JFAALO COc1cc(CN2CCO[C@H](C[NH+]3CCN(C(=O)c4ccccc4F)CC3)C2)cc(OC)c1 ZINC000034691751 569646334 /nfs/dbraw/zinc/64/63/34/569646334.db2.gz DWMJTQFXYQWUOQ-JOCHJYFZSA-N 1 2 457.546 2.502 50 0 JFAALO COCCOc1ccc(-c2nnc(CCC(=O)N3CC[NH+](Cc4ccccc4)CC3)c(=O)[nH]2)cc1 ZINC000034763852 569658075 /nfs/dbraw/zinc/65/80/75/569658075.db2.gz YVWADZLJJDGCMN-UHFFFAOYSA-N 1 2 477.565 2.546 50 0 JFAALO COc1ccc(CC(=O)N2CCc3[nH]nc(C(=O)N4CC[NH+](Cc5ccccc5)CC4)c3C2)cc1 ZINC000034789636 569660141 /nfs/dbraw/zinc/66/01/41/569660141.db2.gz FIOFWGQRHAWEMB-UHFFFAOYSA-N 1 2 473.577 2.504 50 0 JFAALO COc1ccc(-c2c(C)noc2NC(C)=O)cc1S(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000065116008 569666083 /nfs/dbraw/zinc/66/60/83/569666083.db2.gz QJFCBHKCPMNGPT-UHFFFAOYSA-N 1 2 471.539 2.523 50 0 JFAALO C[NH+]1CCN(S(=O)(=O)c2ccc(SCc3cc4c(cc3Br)OCO4)nc2)CC1 ZINC000034872127 569668486 /nfs/dbraw/zinc/66/84/86/569668486.db2.gz YENZZZFYAOVZRQ-UHFFFAOYSA-N 1 2 486.413 2.801 50 0 JFAALO COc1ccc(OC)c(NC(=O)N2CCN(c3cc(-n4nc(C)cc4C)nc(C)[nH+]3)CC2)c1 ZINC000065364966 569675486 /nfs/dbraw/zinc/67/54/86/569675486.db2.gz HZEZQHDOSPJCQG-UHFFFAOYSA-N 1 2 451.531 2.959 50 0 JFAALO COC(=O)C1C(C[NH+]2CCC(NC(=O)OC(C)(C)C)CC2)=NC(=O)N[C@@H]1c1ccc(F)cc1 ZINC000067204811 569677471 /nfs/dbraw/zinc/67/74/71/569677471.db2.gz JDQNINNGOYHQEU-LJQANCHMSA-N 1 2 462.522 2.596 50 0 JFAALO COC(=O)C1=C(C[NH+]2CCC(NC(=O)OC(C)(C)C)CC2)NC(=O)N[C@@H]1c1ccc(F)cc1 ZINC000067204811 569677472 /nfs/dbraw/zinc/67/74/72/569677472.db2.gz JDQNINNGOYHQEU-LJQANCHMSA-N 1 2 462.522 2.596 50 0 JFAALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3N3CCCC3=O)cc2)CC1 ZINC000035278985 569679402 /nfs/dbraw/zinc/67/94/02/569679402.db2.gz SZSXBNKVAGSOMZ-UHFFFAOYSA-N 1 2 476.986 2.655 50 0 JFAALO CC[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N3CCN(c4ccccc4F)CC3)c2)CC1 ZINC000035355196 569682011 /nfs/dbraw/zinc/68/20/11/569682011.db2.gz WGWMOQVMIZLSEZ-UHFFFAOYSA-N 1 2 495.020 2.768 50 0 JFAALO CCOC(=O)C1=C(C[NH+]2CCC(C(=O)OCC)CC2)NC(=O)N[C@@H]1c1ccc(OCC)c(OC)c1 ZINC000067286707 569684158 /nfs/dbraw/zinc/68/41/58/569684158.db2.gz SQOALTDGOVMJGT-JOCHJYFZSA-N 1 2 489.569 2.540 50 0 JFAALO CCOC(=O)C1CC[NH+](CC2=NC(=O)N[C@H](c3ccc(OCC)c(OC)c3)C2C(=O)OCC)CC1 ZINC000067286707 569684160 /nfs/dbraw/zinc/68/41/60/569684160.db2.gz SQOALTDGOVMJGT-JOCHJYFZSA-N 1 2 489.569 2.540 50 0 JFAALO CCOC(=O)C1CC[NH+](CC2=NC(=O)N[C@@H](c3ccc(SC)cc3)C2C(=O)OCC)CC1 ZINC000067286921 569684376 /nfs/dbraw/zinc/68/43/76/569684376.db2.gz FJUJBCONSMZZQF-FQEVSTJZSA-N 1 2 461.584 2.855 50 0 JFAALO CCOC(=O)C1=C(C[NH+]2CCC(C(=O)OCC)CC2)NC(=O)N[C@H]1c1ccc(SC)cc1 ZINC000067286921 569684378 /nfs/dbraw/zinc/68/43/78/569684378.db2.gz FJUJBCONSMZZQF-FQEVSTJZSA-N 1 2 461.584 2.855 50 0 JFAALO Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)c(Br)c1 ZINC000035535743 569702072 /nfs/dbraw/zinc/70/20/72/569702072.db2.gz WYRBFKIZIMNUNR-UHFFFAOYSA-N 1 2 482.400 2.711 50 0 JFAALO O=C(CCc1nc2ccccc2n1-c1ccccc1)NCC[NH+]1CCN(c2ncccn2)CC1 ZINC000070007961 569694764 /nfs/dbraw/zinc/69/47/64/569694764.db2.gz LKNMPPTUJWQXJP-UHFFFAOYSA-N 1 2 455.566 2.687 50 0 JFAALO O=C(NCCN1CCOCC1)c1ccc2cc[nH+]c(N3CCN(c4ccc(F)cc4)CC3)c2c1 ZINC000035512302 569698403 /nfs/dbraw/zinc/69/84/03/569698403.db2.gz PXDDJGAYJXAJJC-UHFFFAOYSA-N 1 2 463.557 2.763 50 0 JFAALO COc1cc(OC)c(NC(=O)N2CCN(c3cc(-n4cccn4)nc(C)[nH+]3)CC2)cc1Cl ZINC000072434104 569703995 /nfs/dbraw/zinc/70/39/95/569703995.db2.gz GXDOLJLTHYPNOJ-UHFFFAOYSA-N 1 2 457.922 2.995 50 0 JFAALO CC[C@H](C[NH+]1CCOCC1)NC(=O)c1c(=O)n(-c2ccc(F)cc2)cc2c1CC(C)(C)CC2=O ZINC000035562111 569704649 /nfs/dbraw/zinc/70/46/49/569704649.db2.gz SZHTXSMVWDXQHP-GOSISDBHSA-N 1 2 469.557 2.972 50 0 JFAALO CC[C@@H](C[NH+]1CCOCC1)NC(=O)c1c2c(cn(-c3ccccc3)c1=O)C(=O)CC(C)(C)C2 ZINC000035562116 569704651 /nfs/dbraw/zinc/70/46/51/569704651.db2.gz CMVNQBWXRMUXGY-SFHVURJKSA-N 1 2 451.567 2.833 50 0 JFAALO CCCC1N=NC(=S)N1CC(=O)NC[C@H](c1ccc(C(F)(F)F)cc1)[NH+]1CCOCC1 ZINC000078724117 569706609 /nfs/dbraw/zinc/70/66/09/569706609.db2.gz NPMJEANQSGKGDD-MRXNPFEDSA-N 1 2 457.522 2.728 50 0 JFAALO COc1ccc(OC)c(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCC[N@@H+]2[C@@]32C(=O)Nc3c2cccc3Cl)c1 ZINC000035851669 569716535 /nfs/dbraw/zinc/71/65/35/569716535.db2.gz NQPPNCGOAXANMW-UNKHORCTSA-N 1 2 467.909 2.788 50 0 JFAALO COc1ccc(OC)c(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCC[N@H+]2[C@@]32C(=O)Nc3c2cccc3Cl)c1 ZINC000035851669 569716536 /nfs/dbraw/zinc/71/65/36/569716536.db2.gz NQPPNCGOAXANMW-UNKHORCTSA-N 1 2 467.909 2.788 50 0 JFAALO C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)C[N@@H+](Cc2cccs2)C[C@@H]2CCCO2)C1=O ZINC000096908359 569743581 /nfs/dbraw/zinc/74/35/81/569743581.db2.gz MFTNZZOCCGSZIT-CYFREDJKSA-N 1 2 470.595 2.704 50 0 JFAALO C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)C[N@H+](Cc2cccs2)C[C@@H]2CCCO2)C1=O ZINC000096908359 569743583 /nfs/dbraw/zinc/74/35/83/569743583.db2.gz MFTNZZOCCGSZIT-CYFREDJKSA-N 1 2 470.595 2.704 50 0 JFAALO O=C(C[NH+]1CCN(Cc2ccc(Cl)cc2)CC1)N1CCN(C(=O)Nc2ccccc2)CC1 ZINC000096923347 569743712 /nfs/dbraw/zinc/74/37/12/569743712.db2.gz CMOYGGQSNKECIF-UHFFFAOYSA-N 1 2 455.990 2.834 50 0 JFAALO Cc1ccc(-c2noc(CN3CC[NH+]([C@H](C(=O)N4CCOCC4)c4ccccc4)CC3)n2)cc1 ZINC000096941297 569743911 /nfs/dbraw/zinc/74/39/11/569743911.db2.gz VEFYLJGSPGPPFM-DEOSSOPVSA-N 1 2 461.566 2.763 50 0 JFAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)CC)CC2)N(C)C(=O)N[C@@H]1c1ccccc1Cl ZINC000035992779 569745096 /nfs/dbraw/zinc/74/50/96/569745096.db2.gz IHSDVDPCNBXUJM-OAQYLSRUSA-N 1 2 462.978 2.798 50 0 JFAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)CC)CC2)N(C)C(=O)N[C@@H]1c1ccccc1Cl ZINC000035992779 569745098 /nfs/dbraw/zinc/74/50/98/569745098.db2.gz IHSDVDPCNBXUJM-OAQYLSRUSA-N 1 2 462.978 2.798 50 0 JFAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)C3CCC3)CC2)N(C)C(=O)N[C@@H]1c1cccc(C)c1 ZINC000036003242 569746467 /nfs/dbraw/zinc/74/64/67/569746467.db2.gz JBUDQQVUKKDWEV-HSZRJFAPSA-N 1 2 468.598 2.843 50 0 JFAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)C3CCC3)CC2)N(C)C(=O)N[C@@H]1c1cccc(C)c1 ZINC000036003242 569746470 /nfs/dbraw/zinc/74/64/70/569746470.db2.gz JBUDQQVUKKDWEV-HSZRJFAPSA-N 1 2 468.598 2.843 50 0 JFAALO COc1cc(OC)cc(C(=O)N2CC[NH+]([C@@H](C(=O)NCc3ccccn3)C3CCCC3)CC2)c1 ZINC000036253500 569758662 /nfs/dbraw/zinc/75/86/62/569758662.db2.gz CQLCSYALFJHIAL-XMMPIXPASA-N 1 2 466.582 2.732 50 0 JFAALO O=C(COc1coc(C[NH+]2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1=O)NC1CC1 ZINC000036359870 569772606 /nfs/dbraw/zinc/77/26/06/569772606.db2.gz YGUHOUGCTMNDHZ-UHFFFAOYSA-N 1 2 452.338 2.926 50 0 JFAALO CC(=O)N(c1nc(/C=C/C(=O)N2CC[NH+](CC(=O)N3CCCC3)CC2)cs1)c1ccccc1 ZINC000036386351 569774078 /nfs/dbraw/zinc/77/40/78/569774078.db2.gz BZEQNNBUSLDLGW-MDZDMXLPSA-N 1 2 467.595 2.608 50 0 JFAALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@H+](CC(=O)N1CCN(c3ncccn3)CC1)CC2 ZINC000036451049 569776225 /nfs/dbraw/zinc/77/62/25/569776225.db2.gz GUYPGGWWWZMIAC-AREMUKBSSA-N 1 2 473.577 2.790 50 0 JFAALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@@H+](CC(=O)N1CCN(c3ncccn3)CC1)CC2 ZINC000036451049 569776226 /nfs/dbraw/zinc/77/62/26/569776226.db2.gz GUYPGGWWWZMIAC-AREMUKBSSA-N 1 2 473.577 2.790 50 0 JFAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)N4CCCC[C@H]4C)cc1)[N@H+](C)CC3)OCO2 ZINC000037133152 569781385 /nfs/dbraw/zinc/78/13/85/569781385.db2.gz NDOZZBHDTFRLBA-ZHRRBRCNSA-N 1 2 490.564 2.992 50 0 biogenic JFAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)N4CCCC[C@H]4C)cc1)[N@@H+](C)CC3)OCO2 ZINC000037133152 569781387 /nfs/dbraw/zinc/78/13/87/569781387.db2.gz NDOZZBHDTFRLBA-ZHRRBRCNSA-N 1 2 490.564 2.992 50 0 biogenic JFAALO O=C(CC[NH+]1CCN(CC(=O)N2CCCCC2)CC1)Nc1ccccc1C(=O)c1ccccc1 ZINC000040025023 569814297 /nfs/dbraw/zinc/81/42/97/569814297.db2.gz FIIOYEAKCIKLAL-UHFFFAOYSA-N 1 2 462.594 2.876 50 0 JFAALO O=C(CCN1CC[NH+](CC(=O)N2CCCCC2)CC1)Nc1ccccc1C(=O)c1ccccc1 ZINC000040025023 569814298 /nfs/dbraw/zinc/81/42/98/569814298.db2.gz FIIOYEAKCIKLAL-UHFFFAOYSA-N 1 2 462.594 2.876 50 0 JFAALO COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1NC(=O)C1(c2cccc(Cl)c2)CC1 ZINC000040059868 569815193 /nfs/dbraw/zinc/81/51/93/569815193.db2.gz VWLDFUGJBZKJIE-UHFFFAOYSA-N 1 2 463.987 2.955 50 0 JFAALO C[C@@H](CNC(=O)Cc1ccc(NS(=O)(=O)c2cccs2)cc1)[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000040087317 569815833 /nfs/dbraw/zinc/81/58/33/569815833.db2.gz DMUVQGACGFQXQK-GVDBMIGSSA-N 1 2 451.614 2.705 50 0 JFAALO CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)N[C@@H]2CCC[N@H+](CC(=O)NC(=O)Nc3ccccc3)C2)C1 ZINC000040149632 569819204 /nfs/dbraw/zinc/81/92/04/569819204.db2.gz YAGGVWOMDFNCTR-UYAOXDASSA-N 1 2 487.601 2.562 50 0 JFAALO CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)N[C@@H]2CCC[N@@H+](CC(=O)NC(=O)Nc3ccccc3)C2)C1 ZINC000040149632 569819206 /nfs/dbraw/zinc/81/92/06/569819206.db2.gz YAGGVWOMDFNCTR-UYAOXDASSA-N 1 2 487.601 2.562 50 0 JFAALO CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC[NH+]3CCOCC3)N2[C@@H]1c1ccccc1F ZINC000102747051 569820220 /nfs/dbraw/zinc/82/02/20/569820220.db2.gz MZBOETCCYPFHAU-JOCHJYFZSA-N 1 2 488.585 2.802 50 0 JFAALO CCC1=C(C(=O)OC)[C@@H](c2ccccc2)N2C(CC(=O)NCC[NH+]3CCOCC3)=CSC2=N1 ZINC000102763214 569822540 /nfs/dbraw/zinc/82/25/40/569822540.db2.gz RPDKFVDOXNLJPT-JOCHJYFZSA-N 1 2 470.595 2.663 50 0 JFAALO CC(=O)N1CCc2cc(Br)c(S(=O)(=O)N3CC[NH+](Cc4ccccc4)CC3)cc21 ZINC000040450162 569828202 /nfs/dbraw/zinc/82/82/02/569828202.db2.gz NSUGXONFCZNYEI-UHFFFAOYSA-N 1 2 478.412 2.865 50 0 JFAALO COc1ccccc1CNC(=O)COc1coc(C[N@@H+]2CCc3cc(OC)c(OC)cc3C2)cc1=O ZINC000049543611 569848601 /nfs/dbraw/zinc/84/86/01/569848601.db2.gz CKVKRWXBMWISRS-UHFFFAOYSA-N 1 2 494.544 2.919 50 0 biogenic JFAALO COc1ccccc1CNC(=O)COc1coc(C[N@H+]2CCc3cc(OC)c(OC)cc3C2)cc1=O ZINC000049543611 569848602 /nfs/dbraw/zinc/84/86/02/569848602.db2.gz CKVKRWXBMWISRS-UHFFFAOYSA-N 1 2 494.544 2.919 50 0 biogenic JFAALO CCOc1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2c(C)noc2/C=C/[NH+](C)C)C1 ZINC000049694038 569849912 /nfs/dbraw/zinc/84/99/12/569849912.db2.gz ONOZKNRJTPEOAR-VSOYFRJCSA-N 1 2 462.572 2.953 50 0 JFAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCC(=O)NC2CCCC2)cn3C2CC2)CC1 ZINC000051364303 569852223 /nfs/dbraw/zinc/85/22/23/569852223.db2.gz MPMMOWGNKGOCLK-UHFFFAOYSA-N 1 2 484.572 2.833 50 0 JFAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)NCCc2ccccn2)cn3C2CC2)CC1 ZINC000051364391 569852267 /nfs/dbraw/zinc/85/22/67/569852267.db2.gz HEUOXZFOJWEAJM-UHFFFAOYSA-N 1 2 463.557 2.985 50 0 JFAALO COCCN(C[C@H]1C[N@H+](C[C@@H](O)COc2ccc(Cl)cc2)CCO1)C(=O)c1ccccc1 ZINC000169679949 569870092 /nfs/dbraw/zinc/87/00/92/569870092.db2.gz ZELYWPKKNXHERK-FYYLOGMGSA-N 1 2 462.974 2.569 50 0 JFAALO COCCN(C[C@H]1C[N@@H+](C[C@@H](O)COc2ccc(Cl)cc2)CCO1)C(=O)c1ccccc1 ZINC000169679949 569870093 /nfs/dbraw/zinc/87/00/93/569870093.db2.gz ZELYWPKKNXHERK-FYYLOGMGSA-N 1 2 462.974 2.569 50 0 JFAALO CC[C@H](C)N(C[C@H]1C[N@H+](C[C@@H](O)COCc2ccco2)CCO1)C(=O)c1ccccc1OC ZINC000169681493 569870748 /nfs/dbraw/zinc/87/07/48/569870748.db2.gz BKKPHKKQQKZABK-TUNNFDKTSA-N 1 2 460.571 2.807 50 0 JFAALO CC[C@H](C)N(C[C@H]1C[N@@H+](C[C@@H](O)COCc2ccco2)CCO1)C(=O)c1ccccc1OC ZINC000169681493 569870749 /nfs/dbraw/zinc/87/07/49/569870749.db2.gz BKKPHKKQQKZABK-TUNNFDKTSA-N 1 2 460.571 2.807 50 0 JFAALO C[C@H](C[NH+]1CCOCC1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2 ZINC000195665669 569873625 /nfs/dbraw/zinc/87/36/25/569873625.db2.gz YJTIVWXPKFBIPZ-GTPUSZMESA-N 1 2 453.627 2.767 50 0 JFAALO O=C1Nc2ccc(Br)cc2[C@]12[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000226877595 570039153 /nfs/dbraw/zinc/03/91/53/570039153.db2.gz QQGOJYFENLCKKY-SUWCGCSTSA-N 1 2 452.308 2.880 50 0 JFAALO O=C1Nc2ccc(Br)cc2[C@]12[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000226877595 570039155 /nfs/dbraw/zinc/03/91/55/570039155.db2.gz QQGOJYFENLCKKY-SUWCGCSTSA-N 1 2 452.308 2.880 50 0 JFAALO O=C1Nc2ccc(Br)cc2[C@]12[C@@H]1C(=O)N(CCc3ccccc3)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000227051699 570039728 /nfs/dbraw/zinc/03/97/28/570039728.db2.gz YTUIYBXIVNHRGJ-VKDGWMQASA-N 1 2 480.362 2.918 50 0 JFAALO O=C1Nc2ccc(Br)cc2[C@]12[C@@H]1C(=O)N(CCc3ccccc3)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000227051699 570039729 /nfs/dbraw/zinc/03/97/29/570039729.db2.gz YTUIYBXIVNHRGJ-VKDGWMQASA-N 1 2 480.362 2.918 50 0 JFAALO COc1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCC[N@@H+]2[C@]32C(=O)Nc3ccc(Cl)cc32)cc(OC)c1OC ZINC000230049430 570044150 /nfs/dbraw/zinc/04/41/50/570044150.db2.gz VVTHMNLMKPXMCH-HOKASXAUSA-N 1 2 497.935 2.797 50 0 JFAALO COc1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCC[N@H+]2[C@]32C(=O)Nc3ccc(Cl)cc32)cc(OC)c1OC ZINC000230049430 570044152 /nfs/dbraw/zinc/04/41/52/570044152.db2.gz VVTHMNLMKPXMCH-HOKASXAUSA-N 1 2 497.935 2.797 50 0 JFAALO COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCC[N@@H+]2[C@]32C(=O)Nc3ccc(Br)cc32)cc1 ZINC000230205396 570046290 /nfs/dbraw/zinc/04/62/90/570046290.db2.gz ZCKINYWZIMYPQQ-YWNPBTLJSA-N 1 2 482.334 2.889 50 0 JFAALO COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCC[N@H+]2[C@]32C(=O)Nc3ccc(Br)cc32)cc1 ZINC000230205396 570046292 /nfs/dbraw/zinc/04/62/92/570046292.db2.gz ZCKINYWZIMYPQQ-YWNPBTLJSA-N 1 2 482.334 2.889 50 0 JFAALO O=C(c1ccoc1)N1CC[NH+]([C@H]2CCCC[C@H]2NS(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000238901335 570047722 /nfs/dbraw/zinc/04/77/22/570047722.db2.gz LKYXCQICCPNKJE-UXHICEINSA-N 1 2 451.976 2.981 50 0 JFAALO CCNC(=O)C[NH+]1CCN(Cc2csc(=Nc3cccc(Cl)c3)n2CCCOC)CC1 ZINC000254514166 570105854 /nfs/dbraw/zinc/10/58/54/570105854.db2.gz LDHNDTZGTIHZNE-UHFFFAOYSA-N 1 2 466.051 2.726 50 0 JFAALO CCNC(=O)CN1CC[NH+](Cc2csc(=Nc3cccc(Cl)c3)n2CCCOC)CC1 ZINC000254514166 570105856 /nfs/dbraw/zinc/10/58/56/570105856.db2.gz LDHNDTZGTIHZNE-UHFFFAOYSA-N 1 2 466.051 2.726 50 0 JFAALO Cn1nc(C(=O)NC2CC[NH+](Cc3nnn4c3CO[C@@H](c3cccc(F)c3)C4)CC2)c2ccccc21 ZINC000263616518 570173074 /nfs/dbraw/zinc/17/30/74/570173074.db2.gz JDXQWRYLWWZAGN-XMMPIXPASA-N 1 2 489.555 2.970 50 0 JFAALO COc1ncccc1C(=O)N1CCC2(C[C@H]2C(=O)N2CC[NH+](Cc3cccs3)CC2)CC1 ZINC000299756937 570174214 /nfs/dbraw/zinc/17/42/14/570174214.db2.gz DXOPMOPDGOIZOI-FQEVSTJZSA-N 1 2 454.596 2.738 50 0 JFAALO Cn1cc[nH+]c1CN1CCN(C(=O)C[C@]2(c3ccccc3Cl)CC(=O)N(C3CCCC3)C2=O)CC1 ZINC000299779508 570176374 /nfs/dbraw/zinc/17/63/74/570176374.db2.gz SCUJOSRNWYXKGN-AREMUKBSSA-N 1 2 498.027 2.747 50 0 JFAALO Cc1ccccc1[C@]1(CC(=O)N2CC[NH+](Cc3ccsc3)CC2)CC(=O)N(C2CC2)C1=O ZINC000299794117 570177208 /nfs/dbraw/zinc/17/72/08/570177208.db2.gz JPIWQVOREFKKMY-VWLOTQADSA-N 1 2 451.592 2.950 50 0 JFAALO CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[N@@H+](C)C3)cc1 ZINC000003006929 194202130 /nfs/dbraw/zinc/20/21/30/194202130.db2.gz JJECXNDDDMPHTE-UHFFFAOYSA-N 1 2 478.640 2.898 50 0 JFAALO CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[N@H+](C)C3)cc1 ZINC000003006929 194202133 /nfs/dbraw/zinc/20/21/33/194202133.db2.gz JJECXNDDDMPHTE-UHFFFAOYSA-N 1 2 478.640 2.898 50 0 JFAALO C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[N@@H+](C)C3)cc1 ZINC000003006949 194202355 /nfs/dbraw/zinc/20/23/55/194202355.db2.gz XFQRGHCGFKKSOH-CQSZACIVSA-N 1 2 476.624 2.650 50 0 JFAALO C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[N@H+](C)C3)cc1 ZINC000003006949 194202358 /nfs/dbraw/zinc/20/23/58/194202358.db2.gz XFQRGHCGFKKSOH-CQSZACIVSA-N 1 2 476.624 2.650 50 0 JFAALO COc1ccc([C@H](NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c2[nH+]ccn2C)cc1 ZINC000012601365 195046788 /nfs/dbraw/zinc/04/67/88/195046788.db2.gz XATIYDMGWBZGND-QFIPXVFZSA-N 1 2 468.579 2.735 50 0 JFAALO COc1ccccc1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1[nH+]ccn1C ZINC000012601953 195047346 /nfs/dbraw/zinc/04/73/46/195047346.db2.gz JBYOXZIWILLOTB-JOCHJYFZSA-N 1 2 486.569 2.874 50 0 JFAALO C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N[C@H](c3[nH+]ccn3C)c3cccc(F)c3)cc2)C[C@@H](C)O1 ZINC000012629740 195062068 /nfs/dbraw/zinc/06/20/68/195062068.db2.gz UVGVJDJXLMKSHT-YVHKJVDXSA-N 1 2 486.569 2.877 50 0 JFAALO CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N2CC[NH+](Cc3cccs3)CC2)c1 ZINC000012634472 195066083 /nfs/dbraw/zinc/06/60/83/195066083.db2.gz YMZKQJIGMFBBDB-UHFFFAOYSA-N 1 2 462.641 2.557 50 0 JFAALO C[N@H+](CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)Cc1cnn(-c2ccccc2)c1 ZINC000012681730 195084627 /nfs/dbraw/zinc/08/46/27/195084627.db2.gz PMBRBQGPKMNQFW-UHFFFAOYSA-N 1 2 453.568 2.727 50 0 JFAALO C[N@@H+](CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)Cc1cnn(-c2ccccc2)c1 ZINC000012681730 195084629 /nfs/dbraw/zinc/08/46/29/195084629.db2.gz PMBRBQGPKMNQFW-UHFFFAOYSA-N 1 2 453.568 2.727 50 0 JFAALO CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)C[NH+]1CCC(C(N)=O)CC1 ZINC000012694885 195089866 /nfs/dbraw/zinc/08/98/66/195089866.db2.gz CNYGFYOBOGZNRL-UHFFFAOYSA-N 1 2 475.567 2.745 50 0 JFAALO COc1ccccc1-n1c(C)nnc1SCC(=O)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000012749732 195104747 /nfs/dbraw/zinc/10/47/47/195104747.db2.gz GLSUHEZSDDCAGL-UHFFFAOYSA-N 1 2 479.606 2.956 50 0 JFAALO CN(Cc1ccc(Br)cc1)C(=O)C[N@@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000012756355 195108651 /nfs/dbraw/zinc/10/86/51/195108651.db2.gz VKHFFAMALNQRET-UHFFFAOYSA-N 1 2 498.418 2.943 50 0 JFAALO CN(Cc1ccc(Br)cc1)C(=O)C[N@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000012756355 195108654 /nfs/dbraw/zinc/10/86/54/195108654.db2.gz VKHFFAMALNQRET-UHFFFAOYSA-N 1 2 498.418 2.943 50 0 JFAALO CC[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)COc3ccc(F)cc3Cl)cc2)CC1 ZINC000012779989 195123718 /nfs/dbraw/zinc/12/37/18/195123718.db2.gz ZHNYJCKBWHFNQV-UHFFFAOYSA-N 1 2 455.939 2.823 50 0 JFAALO C[C@@H](C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)[NH+]1CCC(C(=O)N(C)C)CC1 ZINC000012794639 195134808 /nfs/dbraw/zinc/13/48/08/195134808.db2.gz HNQJVAJLRNUISV-INIZCTEOSA-N 1 2 485.050 2.642 50 0 JFAALO Cc1ccc(N(CCC(=O)NCC(C)(C)[NH+]2CCOCC2)S(=O)(=O)c2ccccc2)cc1 ZINC000012873046 195164702 /nfs/dbraw/zinc/16/47/02/195164702.db2.gz YCQIVFKRXXIICG-UHFFFAOYSA-N 1 2 459.612 2.807 50 0 JFAALO C[C@@]1(C2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)NC(=O)N(CC[NH+]2CCOCC2)C1=O ZINC000020782957 195225104 /nfs/dbraw/zinc/22/51/04/195225104.db2.gz ZNWATNHAXHIKMU-NDEPHWFRSA-N 1 2 490.604 2.849 50 0 JFAALO CC1CCN(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CC[NH+](Cc4ccccc4)CC3)c2)CC1 ZINC000020969446 195257429 /nfs/dbraw/zinc/25/74/29/195257429.db2.gz LVPLHPPDKJUSEC-UHFFFAOYSA-N 1 2 499.633 2.608 50 0 JFAALO CCc1ccccc1Nc1nn2c(nc3cc(C(=O)NCC[NH+]4CCOCC4)ccc3c2=O)s1 ZINC000020936189 195252901 /nfs/dbraw/zinc/25/29/01/195252901.db2.gz RPTMXDDDOFNXKR-UHFFFAOYSA-N 1 2 478.578 2.672 50 0 JFAALO O=C([C@@H]1COc2cc(S(=O)(=O)N3CC[NH+](Cc4ccccc4)CC3)ccc2O1)N1CCCCCC1 ZINC000020989760 195261836 /nfs/dbraw/zinc/26/18/36/195261836.db2.gz WSKVKWDSFJEZAG-VWLOTQADSA-N 1 2 499.633 2.736 50 0 JFAALO CN1c2cc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)ccc2N2CCCC[C@H]2C1=O ZINC000021087755 195273869 /nfs/dbraw/zinc/27/38/69/195273869.db2.gz JRPDPQWZPUWVHY-NRFANRHFSA-N 1 2 462.550 2.709 50 0 JFAALO CC(C)Cn1c(=O)[nH]c(=O)c2c(C(=O)N(CC[NH+]3CCOCC3)C3CCCC3)cc(C(C)C)nc21 ZINC000048341718 519482665 /nfs/dbraw/zinc/48/26/65/519482665.db2.gz JIQITWYWPFHJBE-UHFFFAOYSA-N 1 2 485.629 2.581 50 0 JFAALO CC(C)NS(=O)(=O)c1cc(NC2CCOCC2)cc(C(=O)NCc2cn3ccccc3[nH+]2)c1 ZINC000014750990 519732754 /nfs/dbraw/zinc/73/27/54/519732754.db2.gz GYMOZWGLOMSQOF-UHFFFAOYSA-N 1 2 471.583 2.542 50 0 JFAALO CC(C)n1cc(C(=O)NCC(C)(C)[NH+]2CCOCC2)c(=O)c(C(=O)NC2CCCCCC2)c1 ZINC000014961401 519939701 /nfs/dbraw/zinc/93/97/01/519939701.db2.gz HZCNGQKDBMMDJX-UHFFFAOYSA-N 1 2 460.619 2.722 50 0 JFAALO CCN(CC)C(=O)C[N@@H+]1CCc2c(c(C(=O)NCc3nccs3)nn2Cc2ccccc2)C1 ZINC000014747250 520485539 /nfs/dbraw/zinc/48/55/39/520485539.db2.gz RHHMPDRHVMXBDI-UHFFFAOYSA-N 1 2 466.611 2.544 50 0 JFAALO CCN(CC)C(=O)C[N@H+]1CCc2c(c(C(=O)NCc3nccs3)nn2Cc2ccccc2)C1 ZINC000014747250 520485547 /nfs/dbraw/zinc/48/55/47/520485547.db2.gz RHHMPDRHVMXBDI-UHFFFAOYSA-N 1 2 466.611 2.544 50 0 JFAALO CC1CCN(C(=O)[C@@H]([NH2+]CC(=O)Nc2ccccc2SCC(N)=O)c2ccccc2)CC1 ZINC000048326744 520986048 /nfs/dbraw/zinc/98/60/48/520986048.db2.gz CBOOTJWXKBTFLG-QHCPKHFHSA-N 1 2 454.596 2.792 50 0 JFAALO CCOc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)cc(C(=O)NCCCn4cc[nH+]c4)c3c2)cc1 ZINC000023238522 521134582 /nfs/dbraw/zinc/13/45/82/521134582.db2.gz UVNQIZFCDLGXTB-UHFFFAOYSA-N 1 2 495.561 2.744 50 0 JFAALO CCOC(=O)c1c(C)c(C(N)=O)sc1NC(=O)CN1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000020168022 521390187 /nfs/dbraw/zinc/39/01/87/521390187.db2.gz GZBRDHIXQIPPTN-JXMROGBWSA-N 1 2 470.595 2.602 50 0 JFAALO CCCC1N=NC(=S)N1CC(=O)NC[C@@H](c1ccc(C(F)(F)F)cc1)[NH+]1CCOCC1 ZINC000078724115 521567498 /nfs/dbraw/zinc/56/74/98/521567498.db2.gz NPMJEANQSGKGDD-INIZCTEOSA-N 1 2 457.522 2.728 50 0 JFAALO CCOc1nc2c(c(C)nn2-c2ccccc2)c(C)c1CCC(=O)NCC[NH+]1CCOCC1 ZINC000046005995 521607662 /nfs/dbraw/zinc/60/76/62/521607662.db2.gz GAONQRJYLRGDBE-UHFFFAOYSA-N 1 2 451.571 2.817 50 0 JFAALO CC[NH+]1CCN(c2nc3c(S(=O)(=O)c4ccc(Cl)cc4)nnn3c3ccsc32)CC1 ZINC000020516362 521701157 /nfs/dbraw/zinc/70/11/57/521701157.db2.gz VDTDBMVEBBXQOO-UHFFFAOYSA-N 1 2 462.988 2.967 50 0 JFAALO CNC(=O)c1cn(CCc2ccccc2)cc(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)c1=O ZINC000014962506 521925989 /nfs/dbraw/zinc/92/59/89/521925989.db2.gz BSTKYNBBARNJNQ-MDWZMJQESA-N 1 2 484.600 2.922 50 0 JFAALO CN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[N@@H+](Cc2ccccc2)C3)cc1 ZINC000023153786 521980555 /nfs/dbraw/zinc/98/05/55/521980555.db2.gz MRHFDOGGUWSXKP-UHFFFAOYSA-N 1 2 498.630 2.908 50 0 JFAALO CN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[N@H+](Cc2ccccc2)C3)cc1 ZINC000023153786 521980565 /nfs/dbraw/zinc/98/05/65/521980565.db2.gz MRHFDOGGUWSXKP-UHFFFAOYSA-N 1 2 498.630 2.908 50 0 JFAALO COCCn1c(C)cc(O)c([C@H](c2cccnc2)[NH+]2CCN(c3ccccc3F)CC2)c1=O ZINC000022697873 522065118 /nfs/dbraw/zinc/06/51/18/522065118.db2.gz SHEPDSQMNVLKNJ-DEOSSOPVSA-N 1 2 452.530 2.954 50 0 JFAALO COCCn1c(C)cc(O)c([C@@H](c2cccc(F)c2)[NH+]2CCN(c3ccccn3)CC2)c1=O ZINC000022697723 522065792 /nfs/dbraw/zinc/06/57/92/522065792.db2.gz CWOIGXIUHRPXCL-XMMPIXPASA-N 1 2 452.530 2.954 50 0 JFAALO COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCc3ccc(OC)cc3)[N@H+](Cc3ccc(Cl)cc3)C2)nn1 ZINC000014957184 522327944 /nfs/dbraw/zinc/32/79/44/522327944.db2.gz UTUKGOPTRQBMBV-KNQAVFIVSA-N 1 2 483.956 2.859 50 0 JFAALO COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCc3ccc(OC)cc3)[N@@H+](Cc3ccc(Cl)cc3)C2)nn1 ZINC000014957184 522327956 /nfs/dbraw/zinc/32/79/56/522327956.db2.gz UTUKGOPTRQBMBV-KNQAVFIVSA-N 1 2 483.956 2.859 50 0 JFAALO COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)ccc1O ZINC000016742223 522970882 /nfs/dbraw/zinc/97/08/82/522970882.db2.gz JOQLMOVBKJIHCC-QFIPXVFZSA-N 1 2 450.491 2.775 50 0 JFAALO COC(=O)CC[N@@H+]1CCc2c(c(C(=O)N(C)Cc3cscn3)nn2Cc2ccccc2)C1 ZINC000014741815 523086396 /nfs/dbraw/zinc/08/63/96/523086396.db2.gz ZTYZVDUZDNRHKY-UHFFFAOYSA-N 1 2 453.568 2.581 50 0 JFAALO COC(=O)CC[N@H+]1CCc2c(c(C(=O)N(C)Cc3cscn3)nn2Cc2ccccc2)C1 ZINC000014741815 523086404 /nfs/dbraw/zinc/08/64/04/523086404.db2.gz ZTYZVDUZDNRHKY-UHFFFAOYSA-N 1 2 453.568 2.581 50 0 JFAALO COc1ccc(-c2n[nH]cc2C[N@H+]2CC(=O)N(CCCN3CCCC3=O)C[C@@H](OCC3CC3)C2)cc1 ZINC000014741903 523182622 /nfs/dbraw/zinc/18/26/22/523182622.db2.gz MFAONTRZIJQUQD-DEOSSOPVSA-N 1 2 495.624 2.537 50 0 JFAALO COc1ccc(-c2n[nH]cc2C[N@@H+]2CC(=O)N(CCCN3CCCC3=O)C[C@@H](OCC3CC3)C2)cc1 ZINC000014741903 523182633 /nfs/dbraw/zinc/18/26/33/523182633.db2.gz MFAONTRZIJQUQD-DEOSSOPVSA-N 1 2 495.624 2.537 50 0 JFAALO COCCN1C(=O)N(CCc2ccc(OC)cc2)C2(CC[NH+](Cc3nccs3)CC2)C1=O ZINC000014751282 523801255 /nfs/dbraw/zinc/80/12/55/523801255.db2.gz GHQTVKUHZHTLTC-UHFFFAOYSA-N 1 2 458.584 2.640 50 0 JFAALO COCC[NH+]1CCN(C(=O)c2ccc(C)nc2C2CCN(C(=O)c3ccccc3F)CC2)CC1 ZINC000034724652 523851781 /nfs/dbraw/zinc/85/17/81/523851781.db2.gz GMDDLRHNDZWNKR-UHFFFAOYSA-N 1 2 468.573 2.953 50 0 JFAALO COC(=O)[C@H]1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CC[N@H+](Cc1ccc(Cl)cc1)CC2 ZINC000019740869 523946852 /nfs/dbraw/zinc/94/68/52/523946852.db2.gz PCPULXZCQCKUHC-HXUWFJFHSA-N 1 2 487.984 2.736 50 0 JFAALO COC(=O)[C@H]1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CC[N@@H+](Cc1ccc(Cl)cc1)CC2 ZINC000019740869 523946856 /nfs/dbraw/zinc/94/68/56/523946856.db2.gz PCPULXZCQCKUHC-HXUWFJFHSA-N 1 2 487.984 2.736 50 0 JFAALO COCCNS(=O)(=O)c1ccc(C(=O)N[C@@H](c2[nH+]ccn2C)c2ccc(Cl)cc2)cc1 ZINC000022749963 523959669 /nfs/dbraw/zinc/95/96/69/523959669.db2.gz YKOBLQNQVJOSDN-LJQANCHMSA-N 1 2 462.959 2.518 50 0 JFAALO C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CC[NH+](Cc2ccsc2)CC1 ZINC000022789865 524259199 /nfs/dbraw/zinc/25/91/99/524259199.db2.gz OAOQQJHEHHJNOC-SFHVURJKSA-N 1 2 462.641 2.677 50 0 JFAALO Cc1cccc(NC(=O)N(C)CCc2noc(-c3ccc(C(=O)NCC[NH+]4CCOCC4)cc3)n2)c1 ZINC000033277954 524611853 /nfs/dbraw/zinc/61/18/53/524611853.db2.gz ANQNMKPJTQLMHK-UHFFFAOYSA-N 1 2 492.580 2.813 50 0 JFAALO COc1ccc(OC)c(S(=O)(=O)N2CC[NH+](C[C@H](O)CO[C@H](C)c3ccc(Cl)cc3)CC2)c1 ZINC000026714453 524877703 /nfs/dbraw/zinc/87/77/03/524877703.db2.gz FTXNFKQEWJKOSJ-XLIONFOSSA-N 1 2 499.029 2.802 50 0 JFAALO C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)N[C@H](c3[nH+]ccn3C)c3ccccc3F)c2)C[C@H](C)O1 ZINC000018236735 525053532 /nfs/dbraw/zinc/05/35/32/525053532.db2.gz BMVIJWGKSHZETB-JKSBSHDWSA-N 1 2 486.569 2.877 50 0 JFAALO COc1ccc([C@@H](NC(=O)CN2CC[NH+](CC(=O)N3CCCCCC3)CC2)c2ccccc2)cc1 ZINC000022805202 525191782 /nfs/dbraw/zinc/19/17/82/525191782.db2.gz NJIVXRWAZUHIIL-NDEPHWFRSA-N 1 2 478.637 2.921 50 0 JFAALO Cc1ccc(-c2cc(C(=O)N(C)Cc3[nH+]ccn3C)cc(S(=O)(=O)N3CCOCC3)c2)s1 ZINC000014733310 525717162 /nfs/dbraw/zinc/71/71/62/525717162.db2.gz POZJJIWAABKFFQ-UHFFFAOYSA-N 1 2 474.608 2.750 50 0 JFAALO C[C@@H](OCc1ccccc1)[C@@H]1NC(=O)[C@H]2C[N@H+](Cc3cnn(-c4cccc(Cl)c4)c3)CCN2C1=O ZINC000014754748 525913229 /nfs/dbraw/zinc/91/32/29/525913229.db2.gz JUCYLLKFNHNNEX-QFWMQHCXSA-N 1 2 493.995 2.642 50 0 JFAALO C[C@@H](OCc1ccccc1)[C@@H]1NC(=O)[C@H]2C[N@@H+](Cc3cnn(-c4cccc(Cl)c4)c3)CCN2C1=O ZINC000014754748 525913244 /nfs/dbraw/zinc/91/32/44/525913244.db2.gz JUCYLLKFNHNNEX-QFWMQHCXSA-N 1 2 493.995 2.642 50 0 JFAALO Cc1cnc(SCC[NH+]2CCOCC2)nc1[C@@H]1CCCN(C(=O)C[C@H]2NC(=O)c3ccccc32)C1 ZINC000014993013 526101357 /nfs/dbraw/zinc/10/13/57/526101357.db2.gz VHDMDMDPYFXKNA-DENIHFKCSA-N 1 2 495.649 2.790 50 0 JFAALO O=C(NCC[NH+]1CCOCC1)C1(c2ccc(NS(=O)(=O)c3ccc4c(c3)CCCC4)cc2)CC1 ZINC000033115494 526317200 /nfs/dbraw/zinc/31/72/00/526317200.db2.gz JVSKBYBBQOPNKO-UHFFFAOYSA-N 1 2 483.634 2.846 50 0 JFAALO O=C(NCCn1cc[nH+]c1)c1cc(NCc2ccccc2F)cc(S(=O)(=O)N2CCCC2)c1 ZINC000014750462 526474353 /nfs/dbraw/zinc/47/43/53/526474353.db2.gz HLSBBHSMRYSIOK-UHFFFAOYSA-N 1 2 471.558 2.849 50 0 JFAALO O=C(C[NH+]1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)N1CCN(c2ncccn2)CC1 ZINC000022782064 526766687 /nfs/dbraw/zinc/76/66/87/526766687.db2.gz NSOYOFOAGOJUID-UHFFFAOYSA-N 1 2 492.574 2.811 50 0 JFAALO O=C(CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)Nc1ccccc1C(=O)NCc1ccco1 ZINC000022781254 526776294 /nfs/dbraw/zinc/77/62/94/526776294.db2.gz FCIXHUKCKRXXOY-UHFFFAOYSA-N 1 2 476.533 2.695 50 0 JFAALO O=C(c1nn(Cc2ccccc2)c2c1CN(C(=O)c1ccccc1-c1[nH]cc[nH+]1)CC2)N1CCOCC1 ZINC000014741838 526927220 /nfs/dbraw/zinc/92/72/20/526927220.db2.gz WANBCRQRPGYAFN-UHFFFAOYSA-N 1 2 496.571 2.992 50 0 JFAALO O=C(COc1ccc(N2CCN(c3cccc[nH+]3)CC2)nn1)N1CCC[C@H](C(=O)c2cccs2)C1 ZINC000014997140 526962552 /nfs/dbraw/zinc/96/25/52/526962552.db2.gz JLGJLTDYTSPUHB-IBGZPJMESA-N 1 2 492.605 2.760 50 0 JFAALO O=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)N2CC[NH+](C3CCCCC3)CC2)s1 ZINC000036167355 527137100 /nfs/dbraw/zinc/13/71/00/527137100.db2.gz LMGIYTYQRAYDJJ-UHFFFAOYSA-N 1 2 474.608 2.578 50 0 JFAALO Cc1nc2sccn2c1C[N@H+]1CC(=O)N(CCCN2CCCC2=O)C[C@H](OCc2ccccc2)C1 ZINC000014732947 527210321 /nfs/dbraw/zinc/21/03/21/527210321.db2.gz VLZOPGMYAFCBPU-JOCHJYFZSA-N 1 2 495.649 2.946 50 0 JFAALO Cc1nc2sccn2c1C[N@@H+]1CC(=O)N(CCCN2CCCC2=O)C[C@H](OCc2ccccc2)C1 ZINC000014732947 527210327 /nfs/dbraw/zinc/21/03/27/527210327.db2.gz VLZOPGMYAFCBPU-JOCHJYFZSA-N 1 2 495.649 2.946 50 0 JFAALO CC(=O)CSc1nc2ccc(Nc3nc(N4CCOCC4)[nH+]c(N4CCOCC4)n3)cc2s1 ZINC000002189332 554084892 /nfs/dbraw/zinc/08/48/92/554084892.db2.gz WIIYFYLKSOQQID-UHFFFAOYSA-N 1 2 487.611 2.579 50 0 JFAALO COc1ccc(C(=O)NCCn2c(C)[nH+]c3ccccc32)cc1S(=O)(=O)NCCc1ccccn1 ZINC000008897205 554787318 /nfs/dbraw/zinc/78/73/18/554787318.db2.gz WKKFEWCSVCZGGE-UHFFFAOYSA-N 1 2 493.589 2.699 50 0 JFAALO CNC(=O)c1c2c(sc1NC(=O)c1ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc1)C[N@@H+](C)CC2 ZINC000008920087 554816947 /nfs/dbraw/zinc/81/69/47/554816947.db2.gz UJOHDNAUCYSMOG-HNNXBMFYSA-N 1 2 490.651 2.911 50 0 JFAALO CNC(=O)c1c2c(sc1NC(=O)c1ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc1)C[N@H+](C)CC2 ZINC000008920087 554816949 /nfs/dbraw/zinc/81/69/49/554816949.db2.gz UJOHDNAUCYSMOG-HNNXBMFYSA-N 1 2 490.651 2.911 50 0 JFAALO COc1ccc(/C=C(/NC(=O)c2ccc(OC)c(OC)c2)C(=O)NCCCn2cc[nH+]c2)cc1 ZINC000008934864 554829627 /nfs/dbraw/zinc/82/96/27/554829627.db2.gz DQNAOVHMYFZNPO-RCCKNPSSSA-N 1 2 464.522 2.886 50 0 JFAALO CC(C)(C)NC(=O)C[N@@H+]1CCCN(C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)CC1 ZINC000008965620 554840443 /nfs/dbraw/zinc/84/04/43/554840443.db2.gz IBXKPKGPXQWXMG-UHFFFAOYSA-N 1 2 498.649 2.501 50 0 JFAALO CC(C)(C)NC(=O)C[N@H+]1CCCN(C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)CC1 ZINC000008965620 554840445 /nfs/dbraw/zinc/84/04/45/554840445.db2.gz IBXKPKGPXQWXMG-UHFFFAOYSA-N 1 2 498.649 2.501 50 0 JFAALO Cc1cn2c(nc3c2c(=O)n(Cc2ccc(Br)cc2)c(=O)n3C)n1CCCn1cc[nH+]c1 ZINC000009059802 554878307 /nfs/dbraw/zinc/87/83/07/554878307.db2.gz NTQLDBLOENMIGU-UHFFFAOYSA-N 1 2 496.369 2.555 50 0 JFAALO CC(C)(C)NC(=O)C[N@@H+]1CCCN(C(=O)c2ccc(OCc3cn4ccccc4n3)cc2)CC1 ZINC000009116024 554902998 /nfs/dbraw/zinc/90/29/98/554902998.db2.gz WTGKYFUOTILOAN-UHFFFAOYSA-N 1 2 463.582 2.976 50 0 JFAALO CC(C)(C)NC(=O)C[N@H+]1CCCN(C(=O)c2ccc(OCc3cn4ccccc4n3)cc2)CC1 ZINC000009116024 554902999 /nfs/dbraw/zinc/90/29/99/554902999.db2.gz WTGKYFUOTILOAN-UHFFFAOYSA-N 1 2 463.582 2.976 50 0 JFAALO CCN1C[C@H](C[N@H+](C)CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)Oc2ccccc21 ZINC000009413018 555179995 /nfs/dbraw/zinc/17/99/95/555179995.db2.gz DABCIGSCDNXPBL-FQEVSTJZSA-N 1 2 472.611 2.629 50 0 JFAALO CCN1C[C@H](C[N@@H+](C)CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)Oc2ccccc21 ZINC000009413018 555179999 /nfs/dbraw/zinc/17/99/99/555179999.db2.gz DABCIGSCDNXPBL-FQEVSTJZSA-N 1 2 472.611 2.629 50 0 JFAALO COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C[N@H+](C)Cc1c(C)nn(-c2ccccc2)c1C ZINC000009468037 555246768 /nfs/dbraw/zinc/24/67/68/555246768.db2.gz FVZGPGDNLFMDJR-UHFFFAOYSA-N 1 2 485.610 2.819 50 0 JFAALO COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C[N@@H+](C)Cc1c(C)nn(-c2ccccc2)c1C ZINC000009468037 555246770 /nfs/dbraw/zinc/24/67/70/555246770.db2.gz FVZGPGDNLFMDJR-UHFFFAOYSA-N 1 2 485.610 2.819 50 0 JFAALO CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)Cn2c3ccccc3[nH+]c2NCCO)c1 ZINC000009492130 555271481 /nfs/dbraw/zinc/27/14/81/555271481.db2.gz YWODINIDYXSMHL-UHFFFAOYSA-N 1 2 479.562 2.904 50 0 JFAALO COc1ccc(NC(=O)C[NH+]2CCC3(CC2)N=C(c2cccc(Cl)c2)C(=O)N3)cc1OC ZINC000009526873 555320604 /nfs/dbraw/zinc/32/06/04/555320604.db2.gz ZEXAIJYAZSOYIG-UHFFFAOYSA-N 1 2 456.930 2.707 50 0 JFAALO O=C1c2ccccc2C(=O)N1CCSc1nc2ccccc2c(=O)n1CCC[NH+]1CCOCC1 ZINC000013140276 555337129 /nfs/dbraw/zinc/33/71/29/555337129.db2.gz AFFXDNOOYHPNQO-UHFFFAOYSA-N 1 2 478.574 2.507 50 0 JFAALO CC[N@@H+](Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C[C@H](O)COc1ccc(CCC(C)=O)cc1 ZINC000013148236 555348401 /nfs/dbraw/zinc/34/84/01/555348401.db2.gz GHDINECZIZJBEJ-IBGZPJMESA-N 1 2 483.565 2.724 50 0 JFAALO CC[N@H+](Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C[C@H](O)COc1ccc(CCC(C)=O)cc1 ZINC000013148236 555348405 /nfs/dbraw/zinc/34/84/05/555348405.db2.gz GHDINECZIZJBEJ-IBGZPJMESA-N 1 2 483.565 2.724 50 0 JFAALO C[C@@H]1c2cccn2CC[N@H+]1CC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000013164492 555365209 /nfs/dbraw/zinc/36/52/09/555365209.db2.gz MADPCMSVHXHIQQ-LJQANCHMSA-N 1 2 452.580 2.551 50 0 JFAALO C[C@@H]1c2cccn2CC[N@@H+]1CC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000013164492 555365211 /nfs/dbraw/zinc/36/52/11/555365211.db2.gz MADPCMSVHXHIQQ-LJQANCHMSA-N 1 2 452.580 2.551 50 0 JFAALO C[C@@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)[NH+]1CCC(C(=O)Nc2ccccc2O)CC1 ZINC000009593824 555409312 /nfs/dbraw/zinc/40/93/12/555409312.db2.gz OMWRDQHIDDQCJF-ZDUSSCGKSA-N 1 2 456.568 2.719 50 0 JFAALO Cn1cc[nH+]c1[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccc(F)cc1 ZINC000009683398 555411583 /nfs/dbraw/zinc/41/15/83/555411583.db2.gz IFLGJERJDUDUEV-FQEVSTJZSA-N 1 2 492.960 2.753 50 0 JFAALO C[C@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)[NH+]1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 ZINC000009749056 555480863 /nfs/dbraw/zinc/48/08/63/555480863.db2.gz OZMCQJGCTYIYQI-CYBMUJFWSA-N 1 2 484.578 2.742 50 0 JFAALO O=C(CSc1nnc(C[NH+]2CCCCC2)n1-c1ccc(F)cc1)N1CCN(c2ncccn2)CC1 ZINC000009789146 555507221 /nfs/dbraw/zinc/50/72/21/555507221.db2.gz LZYNHAPVUGDWAF-UHFFFAOYSA-N 1 2 496.616 2.623 50 0 JFAALO COc1cc(=O)n2c(c1C(=O)NCCCn1cc[nH+]c1)CCN(Cc1cccc(Cl)c1)CC2 ZINC000019839488 555508129 /nfs/dbraw/zinc/50/81/29/555508129.db2.gz ZKOVGZJDAMGYAX-UHFFFAOYSA-N 1 2 469.973 2.585 50 0 JFAALO COC(=O)c1cc(NC(=S)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc(C(=O)OC)c1 ZINC000019859240 555519532 /nfs/dbraw/zinc/51/95/32/555519532.db2.gz GOLAHSHLQRASSN-UHFFFAOYSA-N 1 2 471.535 2.503 50 0 JFAALO O=C(Nc1ccc(I)cc1C(=O)NCC[NH+]1CCOCC1)c1cccs1 ZINC000019908613 555536489 /nfs/dbraw/zinc/53/64/89/555536489.db2.gz YRPGZKPAHFYDHP-UHFFFAOYSA-N 1 2 485.347 2.667 50 0 JFAALO CC(=O)Nc1ccc(S(=O)(=O)N2CC[NH+](C[C@@H](O)COc3ccc4ccccc4c3)CC2)cc1 ZINC000019908887 555536764 /nfs/dbraw/zinc/53/67/64/555536764.db2.gz HOABBUBVWAWCPH-HSZRJFAPSA-N 1 2 483.590 2.544 50 0 JFAALO Cc1ccccc1CSC[C@@H]1Nc2ccc(C(=O)NCC[NH+]3CCOCC3)cc2NC1=O ZINC000019925634 555540923 /nfs/dbraw/zinc/54/09/23/555540923.db2.gz GECDUNATXBEVEF-QFIPXVFZSA-N 1 2 454.596 2.723 50 0 JFAALO CCCOc1ccc(N2C(=O)C[C@H](N3CCN(c4cc(CCC)[nH+]c(C)n4)CC3)C2=O)cc1 ZINC000010078819 555616507 /nfs/dbraw/zinc/61/65/07/555616507.db2.gz TWWJOTVHGGDTTJ-QFIPXVFZSA-N 1 2 451.571 2.980 50 0 JFAALO O=C(c1ccc(I)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000013838683 555630578 /nfs/dbraw/zinc/63/05/78/555630578.db2.gz FBROXGXTYVPMJS-UHFFFAOYSA-N 1 2 450.276 2.978 50 0 JFAALO COc1ccc(CCN2Cn3c4ccccc4nc3N(CC[NH+]3CCOCC3)C2)cc1OC ZINC000020101375 555634133 /nfs/dbraw/zinc/63/41/33/555634133.db2.gz ABZHFBKXQADFAS-UHFFFAOYSA-N 1 2 451.571 2.665 50 0 JFAALO C[C@@H]1CCCC[C@H]1NC(=O)CNC(=S)N(CCC[NH+]1CCOCC1)Cc1cccs1 ZINC000020107543 555641152 /nfs/dbraw/zinc/64/11/52/555641152.db2.gz OBGHRAVUAIXRFZ-UYAOXDASSA-N 1 2 452.690 2.842 50 0 JFAALO Cc1c(C)n2c(nc3c2c(=O)n(CCCc2ccccc2)c(=O)n3C)n1CCCn1cc[nH+]c1 ZINC000010233637 555658526 /nfs/dbraw/zinc/65/85/26/555658526.db2.gz CVWMFXYJHMDIJV-UHFFFAOYSA-N 1 2 459.554 2.686 50 0 JFAALO O=C1C[C@@H]([NH+]2CCC3(CC2)C(=O)NCN3c2ccccc2)C(=O)N1c1ccc(F)c(Cl)c1 ZINC000014010912 555670261 /nfs/dbraw/zinc/67/02/61/555670261.db2.gz KCAUQAGHCLLZDG-LJQANCHMSA-N 1 2 456.905 2.540 50 0 JFAALO C[C@H](Sc1n[nH]c(=O)n1CCc1ccccc1)C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000014017204 555671499 /nfs/dbraw/zinc/67/14/99/555671499.db2.gz GBSIDYRJFVNPIS-IBGZPJMESA-N 1 2 451.596 2.639 50 0 JFAALO C[NH+]1CCN(S(=O)(=O)c2ccc(N3Cc4cc5c(cc4C4(CCCC4)C3)OCCO5)nc2)CC1 ZINC000014069233 555677751 /nfs/dbraw/zinc/67/77/51/555677751.db2.gz LKFJTCWNOKJJBF-UHFFFAOYSA-N 1 2 484.622 2.621 50 0 JFAALO O=C(CCCN1C(=O)NC2(CCCC2)C1=O)N1CC[NH+](Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000014093739 555686155 /nfs/dbraw/zinc/68/61/55/555686155.db2.gz QDKAAKAWJRZXJB-UHFFFAOYSA-N 1 2 466.504 2.994 50 0 JFAALO C[C@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@@H+]2CCC[C@@H](c3nc4ccccc4s3)C2)C1=O ZINC000014129492 555699320 /nfs/dbraw/zinc/69/93/20/555699320.db2.gz SBFCICLPBDGNOB-VOIUYBSRSA-N 1 2 463.563 2.974 50 0 JFAALO C[C@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@H+]2CCC[C@@H](c3nc4ccccc4s3)C2)C1=O ZINC000014129492 555699323 /nfs/dbraw/zinc/69/93/23/555699323.db2.gz SBFCICLPBDGNOB-VOIUYBSRSA-N 1 2 463.563 2.974 50 0 JFAALO COc1cc(=O)n2c(c1C(=O)N1CCCC1)CC[N@@H+](Cc1cc3c(cc1Cl)OCO3)CC2 ZINC000020211211 555703802 /nfs/dbraw/zinc/70/38/02/555703802.db2.gz BCTDTZWQJDANEC-UHFFFAOYSA-N 1 2 459.930 2.533 50 0 JFAALO COc1cc(=O)n2c(c1C(=O)N1CCCC1)CC[N@H+](Cc1cc3c(cc1Cl)OCO3)CC2 ZINC000020211211 555703803 /nfs/dbraw/zinc/70/38/03/555703803.db2.gz BCTDTZWQJDANEC-UHFFFAOYSA-N 1 2 459.930 2.533 50 0 JFAALO CCN(CC)S(=O)(=O)c1ccc(N[C@@H]2c3ccccc3C(=O)N2CC[NH+]2CCOCC2)cc1 ZINC000020213440 555707795 /nfs/dbraw/zinc/70/77/95/555707795.db2.gz ZYFFCHLHMVSVDS-QHCPKHFHSA-N 1 2 472.611 2.616 50 0 JFAALO Cc1ccc2c(CC(=O)Nc3ccc(S(=O)(=O)NCCC[NH+]4CCOCC4)cc3)coc2c1 ZINC000014198236 555730131 /nfs/dbraw/zinc/73/01/31/555730131.db2.gz XTVPEINKEWVIAL-UHFFFAOYSA-N 1 2 471.579 2.923 50 0 JFAALO Cn1cc[nH+]c1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1ccc(F)cc1 ZINC000010656464 555730748 /nfs/dbraw/zinc/73/07/48/555730748.db2.gz WHJMGRXJQXWSRN-IBGZPJMESA-N 1 2 462.572 2.927 50 0 JFAALO Cn1cc[nH+]c1[C@@H](NC(=O)CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)c1ccc(F)cc1 ZINC000010656526 555730782 /nfs/dbraw/zinc/73/07/82/555730782.db2.gz GJDPBHXOGSVXPH-QFIPXVFZSA-N 1 2 471.496 2.820 50 0 JFAALO CCOC(=O)c1ccc(S(=O)(=O)N[C@@H](c2[nH+]ccn2C)c2cc(OC)cc(OC)c2)cc1 ZINC000010747852 555737770 /nfs/dbraw/zinc/73/77/70/555737770.db2.gz ZLQXYFAVSQSZJT-HXUWFJFHSA-N 1 2 459.524 2.682 50 0 JFAALO CCCCN(C(=O)C[N@H+](C)Cc1ccccc1Br)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000014242686 555744860 /nfs/dbraw/zinc/74/48/60/555744860.db2.gz XZBTZOKOQDCASY-UHFFFAOYSA-N 1 2 494.434 2.802 50 0 JFAALO CCCCN(C(=O)C[N@@H+](C)Cc1ccccc1Br)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000014242686 555744862 /nfs/dbraw/zinc/74/48/62/555744862.db2.gz XZBTZOKOQDCASY-UHFFFAOYSA-N 1 2 494.434 2.802 50 0 JFAALO C[C@H](NC(=O)C(=O)NCc1ccccn1)[C@@H](c1cccs1)[NH+]1CCN(c2ccccc2F)CC1 ZINC000020288809 555758723 /nfs/dbraw/zinc/75/87/23/555758723.db2.gz BXZNCFYQWVEDSH-MBSDFSHPSA-N 1 2 481.597 2.967 50 0 JFAALO C[C@@H](NC(=O)C(=O)NCc1ccccn1)[C@@H](c1cccs1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000020289069 555759641 /nfs/dbraw/zinc/75/96/41/555759641.db2.gz KYOWESIPQCCOLC-JPYJTQIMSA-N 1 2 481.597 2.967 50 0 JFAALO C[C@@H](NC(=O)C(=O)NCc1cccnc1)[C@@H](c1cccs1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000020289082 555759698 /nfs/dbraw/zinc/75/96/98/555759698.db2.gz OXAZEQNCEUDROZ-JPYJTQIMSA-N 1 2 481.597 2.967 50 0 JFAALO CC(C)CNS(=O)(=O)c1ccc(CCC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000020350913 555779591 /nfs/dbraw/zinc/77/95/91/555779591.db2.gz QZTLGLAWYOAVJC-UHFFFAOYSA-N 1 2 487.622 2.627 50 0 JFAALO O=C(Cc1cccs1)NCCn1ncc2c1nc[nH+]c2N1CCN(c2ccc(F)cc2)CC1 ZINC000011666034 555795959 /nfs/dbraw/zinc/79/59/59/555795959.db2.gz AGQWCVQTOUGNCC-UHFFFAOYSA-N 1 2 465.558 2.712 50 0 JFAALO COc1ccc(S(=O)(=O)Nc2cncc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)c2)cc1 ZINC000020532771 555803471 /nfs/dbraw/zinc/80/34/71/555803471.db2.gz FVAXPVUROKLXDZ-UHFFFAOYSA-N 1 2 466.563 2.849 50 0 JFAALO O=C([C@@H]1CCCN(c2ncnc3c2nc2n3CCCCC2)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000020557009 555808937 /nfs/dbraw/zinc/80/89/37/555808937.db2.gz OXTZCDZGKVKSKR-LJQANCHMSA-N 1 2 460.586 2.513 50 0 JFAALO COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCc3cccs3)[N@H+](C/C=C/c3ccc(OC)cc3)C2)nn1 ZINC000011787176 555821016 /nfs/dbraw/zinc/82/10/16/555821016.db2.gz XEGWFTREXMEBFD-UZJMEQRQSA-N 1 2 481.578 2.780 50 0 JFAALO COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCc3cccs3)[N@@H+](C/C=C/c3ccc(OC)cc3)C2)nn1 ZINC000011787176 555821021 /nfs/dbraw/zinc/82/10/21/555821021.db2.gz XEGWFTREXMEBFD-UZJMEQRQSA-N 1 2 481.578 2.780 50 0 JFAALO CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NCC[NH+]3CCOCC3)cnn2C(C)(C)C)CC1 ZINC000020575571 555830808 /nfs/dbraw/zinc/83/08/08/555830808.db2.gz NSVSYALYACXCGZ-UHFFFAOYSA-N 1 2 463.623 2.815 50 0 JFAALO O=C(NCc1ccccc1)c1nn(CCO)c2c1C[N@@H+](Cc1cnn(-c3ccc(F)cc3)c1)CC2 ZINC000014543243 555834240 /nfs/dbraw/zinc/83/42/40/555834240.db2.gz ITOJISUCNISSAB-UHFFFAOYSA-N 1 2 474.540 2.689 50 0 JFAALO O=C(NCc1ccccc1)c1nn(CCO)c2c1C[N@H+](Cc1cnn(-c3ccc(F)cc3)c1)CC2 ZINC000014543243 555834244 /nfs/dbraw/zinc/83/42/44/555834244.db2.gz ITOJISUCNISSAB-UHFFFAOYSA-N 1 2 474.540 2.689 50 0 JFAALO C[C@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)Nc3ccc([NH+]4CCCCC4)cc3)cc2)C1=O ZINC000011858243 555837935 /nfs/dbraw/zinc/83/79/35/555837935.db2.gz AKWFWYCXTULMDC-INIZCTEOSA-N 1 2 463.581 2.790 50 0 JFAALO CC(C)(CO)/[NH+]=C/[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O ZINC000020610548 555845725 /nfs/dbraw/zinc/84/57/25/555845725.db2.gz UKNMWDWOUPXIEF-RBZGEROISA-N 1 2 475.626 2.541 50 0 biogenic JFAALO O=C(c1ccc2c(c1)[nH]c(=S)n(C[C@@H]1CCCO1)c2=O)N1CC[NH+](C2CCCCC2)CC1 ZINC000020643721 555845752 /nfs/dbraw/zinc/84/57/52/555845752.db2.gz SAEYSQYCVMUMNC-IBGZPJMESA-N 1 2 456.612 2.955 50 0 JFAALO COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCc3cccc(C(F)(F)F)c3)[N@H+](Cc3ccccn3)C2)nn1 ZINC000015002396 555847596 /nfs/dbraw/zinc/84/75/96/555847596.db2.gz NTGPDTVAHLKVGG-QUCCMNQESA-N 1 2 488.470 2.611 50 0 JFAALO COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCc3cccc(C(F)(F)F)c3)[N@@H+](Cc3ccccn3)C2)nn1 ZINC000015002396 555847600 /nfs/dbraw/zinc/84/76/00/555847600.db2.gz NTGPDTVAHLKVGG-QUCCMNQESA-N 1 2 488.470 2.611 50 0 JFAALO Cc1cnc(SCC[NH+]2CCOCC2)nc1[C@H]1CCCN(C(=O)c2ccc3c(c2)OCO3)C1 ZINC000015073005 555872071 /nfs/dbraw/zinc/87/20/71/555872071.db2.gz OUSNVSHPBWLWBQ-IBGZPJMESA-N 1 2 470.595 2.958 50 0 JFAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)c1ccc(S(=O)(=O)NCc2ccco2)cc1 ZINC000022087589 555872601 /nfs/dbraw/zinc/87/26/01/555872601.db2.gz HCPSKTXFQPNLFQ-UHFFFAOYSA-N 1 2 469.563 2.520 50 0 JFAALO COc1ccc(C[NH+]2CCN(C(=O)CCc3nc4c(cnn4-c4ccccc4)c(=O)[nH]3)CC2)cc1F ZINC000022095003 555873489 /nfs/dbraw/zinc/87/34/89/555873489.db2.gz XTCROIRMPMORNF-UHFFFAOYSA-N 1 2 490.539 2.534 50 0 JFAALO O=C(c1cc(S(=O)(=O)NC2CC2)ccc1Br)N1CC[NH+](Cc2cccs2)CC1 ZINC000022096043 555873618 /nfs/dbraw/zinc/87/36/18/555873618.db2.gz JWBRGSQADRYXFC-UHFFFAOYSA-N 1 2 484.441 2.909 50 0 JFAALO CC[C@@H](C)N(C(=O)CSc1[nH+]cnc2c1cnn2-c1ccccc1)[C@@H]1CCS(=O)(=O)C1 ZINC000015088359 555875495 /nfs/dbraw/zinc/87/54/95/555875495.db2.gz WENGYJNRNYKKRW-NVXWUHKLSA-N 1 2 459.597 2.722 50 0 JFAALO COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3ccccc3)[N@H+](Cc3ccc(OC)c(C)c3)C2)nn1 ZINC000012000508 555882381 /nfs/dbraw/zinc/88/23/81/555882381.db2.gz AHTOJLPDSMAMFT-GMAHTHKFSA-N 1 2 477.565 2.556 50 0 JFAALO COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3ccccc3)[N@@H+](Cc3ccc(OC)c(C)c3)C2)nn1 ZINC000012000508 555882385 /nfs/dbraw/zinc/88/23/85/555882385.db2.gz AHTOJLPDSMAMFT-GMAHTHKFSA-N 1 2 477.565 2.556 50 0 JFAALO CN(Cc1cc2cc(F)ccc2[nH]1)C(=O)COc1ccc(N2CCN(c3cccc[nH+]3)CC2)nn1 ZINC000012039385 555892406 /nfs/dbraw/zinc/89/24/06/555892406.db2.gz FSBFQRQDSUFAEO-UHFFFAOYSA-N 1 2 475.528 2.856 50 0 JFAALO CCCCNC(=O)c1cccc(-n2nnnc2[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)c1 ZINC000015415347 555907470 /nfs/dbraw/zinc/90/74/70/555907470.db2.gz YSGSUUYKRVKLLC-FQEVSTJZSA-N 1 2 464.526 2.507 50 0 biogenic JFAALO CCCCNC(=O)c1cccc(-n2nnnc2[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)c1 ZINC000015415347 555907474 /nfs/dbraw/zinc/90/74/74/555907474.db2.gz YSGSUUYKRVKLLC-FQEVSTJZSA-N 1 2 464.526 2.507 50 0 biogenic JFAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1cccc(NC(=O)c4ccco4)c1)[N@H+](C)CC3)OCO2 ZINC000015415572 555907754 /nfs/dbraw/zinc/90/77/54/555907754.db2.gz SRXYEVCDWDFAFF-HXUWFJFHSA-N 1 2 474.477 2.822 50 0 biogenic JFAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1cccc(NC(=O)c4ccco4)c1)[N@@H+](C)CC3)OCO2 ZINC000015415572 555907759 /nfs/dbraw/zinc/90/77/59/555907759.db2.gz SRXYEVCDWDFAFF-HXUWFJFHSA-N 1 2 474.477 2.822 50 0 biogenic JFAALO CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)C[NH+]2CCC(C(=O)Nc3ccccc3)CC2)c1 ZINC000015550964 555914981 /nfs/dbraw/zinc/91/49/81/555914981.db2.gz USEVQBUXBGMBKE-UHFFFAOYSA-N 1 2 479.002 2.880 50 0 JFAALO COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1NC(=O)c1cccc(C(F)(F)F)c1 ZINC000015637937 555921044 /nfs/dbraw/zinc/92/10/44/555921044.db2.gz UCWJAJJUPUALQF-UHFFFAOYSA-N 1 2 457.474 2.902 50 0 JFAALO C[C@H](Sc1nc2ccccc2c(=O)n1CCCO)C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000022373827 555927243 /nfs/dbraw/zinc/92/72/43/555927243.db2.gz MONXRHMEGAGXHB-IBGZPJMESA-N 1 2 466.607 2.604 50 0 JFAALO COc1ccc(Cl)cc1NC(=O)CSc1nc(=O)n(CC[NH+]2CCOCC2)c2c1CCCC2 ZINC000022909095 555966503 /nfs/dbraw/zinc/96/65/03/555966503.db2.gz PZMGFWYKZHGURF-UHFFFAOYSA-N 1 2 493.029 2.847 50 0 JFAALO Cc1cccc(NC(=O)CSc2nc(=O)n(CC[NH+]3CCOCC3)c3c2CCCC3)c1C ZINC000022909187 555966830 /nfs/dbraw/zinc/96/68/30/555966830.db2.gz VYXQOICAJDGTJQ-UHFFFAOYSA-N 1 2 456.612 2.802 50 0 JFAALO O=C([C@@H]1CCCN(c2nnc(-n3cccc3)s2)C1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000015728087 555967505 /nfs/dbraw/zinc/96/75/05/555967505.db2.gz VESULAVTKJNTLT-LJQANCHMSA-N 1 2 480.594 2.618 50 0 JFAALO C[C@H](C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)N(c1ccc(Cl)cc1)S(C)(=O)=O ZINC000012380424 555968946 /nfs/dbraw/zinc/96/89/46/555968946.db2.gz WJWHTECXJVFVSA-MRXNPFEDSA-N 1 2 479.986 2.568 50 0 JFAALO COc1ccc(N(Cc2cccs2)C(=O)CN2CC[NH+](CC(=O)N3CCCC3)CC2)cc1 ZINC000022921768 555975472 /nfs/dbraw/zinc/97/54/72/555975472.db2.gz AKLDGEOTAVLVFK-UHFFFAOYSA-N 1 2 456.612 2.530 50 0 JFAALO O=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1CN1CC[NH+](Cc2ccncc2)CC1 ZINC000022921906 555975805 /nfs/dbraw/zinc/97/58/05/555975805.db2.gz LKAHXGBDSODHQA-MHZLTWQESA-N 1 2 455.562 2.847 50 0 JFAALO COC(=O)c1ccc2c(c1)[nH]c(=S)n(CC(=O)NCC1CC[NH+](Cc3ccccc3F)CC1)c2=O ZINC000012415801 555977118 /nfs/dbraw/zinc/97/71/18/555977118.db2.gz NKZNFMWVBFSVLW-UHFFFAOYSA-N 1 2 498.580 2.639 50 0 JFAALO COc1ccc2cc(CN(C)C(=O)C[N@@H+]3CCCN(CC(=O)NC(C)(C)C)CC3)ccc2c1 ZINC000022932167 555984932 /nfs/dbraw/zinc/98/49/32/555984932.db2.gz SQTSSLYLRLAFGF-UHFFFAOYSA-N 1 2 454.615 2.729 50 0 JFAALO COc1ccc2cc(CN(C)C(=O)C[N@H+]3CCCN(CC(=O)NC(C)(C)C)CC3)ccc2c1 ZINC000022932167 555984934 /nfs/dbraw/zinc/98/49/34/555984934.db2.gz SQTSSLYLRLAFGF-UHFFFAOYSA-N 1 2 454.615 2.729 50 0 JFAALO COc1ccc2cc(CN(C)C(=O)CN3CCC[N@H+](CC(=O)NC(C)(C)C)CC3)ccc2c1 ZINC000022932167 555984938 /nfs/dbraw/zinc/98/49/38/555984938.db2.gz SQTSSLYLRLAFGF-UHFFFAOYSA-N 1 2 454.615 2.729 50 0 JFAALO COc1ccc2cc(CN(C)C(=O)CN3CCC[N@@H+](CC(=O)NC(C)(C)C)CC3)ccc2c1 ZINC000022932167 555984941 /nfs/dbraw/zinc/98/49/41/555984941.db2.gz SQTSSLYLRLAFGF-UHFFFAOYSA-N 1 2 454.615 2.729 50 0 JFAALO CCn1c2ccc(C(=O)N3CC[NH+](Cc4ccc(C(F)(F)F)cc4)CC3)cc2[nH]c(=O)c1=O ZINC000015767682 555986217 /nfs/dbraw/zinc/98/62/17/555986217.db2.gz YPKKQSZMYXNECZ-UHFFFAOYSA-N 1 2 460.456 2.687 50 0 JFAALO O=C(NCC[NH+]1CCN(c2ccccc2F)CC1)C1CCN(c2nc3cccnc3s2)CC1 ZINC000015770262 555988793 /nfs/dbraw/zinc/98/87/93/555988793.db2.gz OWOTXRUQDUEWOV-UHFFFAOYSA-N 1 2 468.602 2.985 50 0 JFAALO Cc1ccc(S(=O)(=O)N2CCN(C(=O)C[N@@H+](C)Cc3ccc(F)cc3F)CC2)cc1C ZINC000022964841 555994122 /nfs/dbraw/zinc/99/41/22/555994122.db2.gz ORDIXOMYVHMNEX-UHFFFAOYSA-N 1 2 451.539 2.547 50 0 JFAALO Cc1ccc(S(=O)(=O)N2CCN(C(=O)C[N@H+](C)Cc3ccc(F)cc3F)CC2)cc1C ZINC000022964841 555994123 /nfs/dbraw/zinc/99/41/23/555994123.db2.gz ORDIXOMYVHMNEX-UHFFFAOYSA-N 1 2 451.539 2.547 50 0 JFAALO COc1ccc(OC)c(NC(=O)C(=O)NC[C@@H](c2cccc3ccccc32)[NH+]2CCOCC2)c1 ZINC000023107582 556008445 /nfs/dbraw/zinc/00/84/45/556008445.db2.gz GDMNNFIYGWZENM-QHCPKHFHSA-N 1 2 463.534 2.985 50 0 JFAALO Cn1cc[nH+]c1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1F ZINC000012550973 556032294 /nfs/dbraw/zinc/03/22/94/556032294.db2.gz AUHHVTLBGTXXPW-NRFANRHFSA-N 1 2 456.543 2.866 50 0 JFAALO CCN(Cc1ccc(OCc2ccccc2)cc1)C(=O)C[NH+]1CCN(CC(=O)NC2CC2)CC1 ZINC000023287936 556038012 /nfs/dbraw/zinc/03/80/12/556038012.db2.gz CSRFTARGWUPHIX-UHFFFAOYSA-N 1 2 464.610 2.510 50 0 JFAALO C[C@H](Sc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1)C(=O)NCCC1=CCCCC1 ZINC000012557582 556045786 /nfs/dbraw/zinc/04/57/86/556045786.db2.gz CXGRTTZYPHIHHB-KRWDZBQOSA-N 1 2 452.646 2.505 50 0 JFAALO COC(=O)[C@H]1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CC[N@H+](Cc1ccccc1Cl)CC2 ZINC000023337488 556047190 /nfs/dbraw/zinc/04/71/90/556047190.db2.gz ATHSQIVTELZMBL-HXUWFJFHSA-N 1 2 487.984 2.736 50 0 JFAALO COC(=O)[C@H]1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CC[N@@H+](Cc1ccccc1Cl)CC2 ZINC000023337488 556047194 /nfs/dbraw/zinc/04/71/94/556047194.db2.gz ATHSQIVTELZMBL-HXUWFJFHSA-N 1 2 487.984 2.736 50 0 JFAALO COC(=O)[C@@H]1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CC[N@H+](Cc1ccccc1Cl)CC2 ZINC000023337486 556047325 /nfs/dbraw/zinc/04/73/25/556047325.db2.gz ATHSQIVTELZMBL-FQEVSTJZSA-N 1 2 487.984 2.736 50 0 JFAALO COC(=O)[C@@H]1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CC[N@@H+](Cc1ccccc1Cl)CC2 ZINC000023337486 556047327 /nfs/dbraw/zinc/04/73/27/556047327.db2.gz ATHSQIVTELZMBL-FQEVSTJZSA-N 1 2 487.984 2.736 50 0 JFAALO Cc1cccc(C)c1OC[C@@H](O)C[NH+]1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 ZINC000023388152 556050859 /nfs/dbraw/zinc/05/08/59/556050859.db2.gz QENFQQAFHZCFPP-IBGZPJMESA-N 1 2 483.428 2.812 50 0 JFAALO O=C(C1=NNC(=O)CC1)N1CC[NH+](Cc2cccc(-c3noc(-c4cccc(Cl)c4)n3)c2)CC1 ZINC000023432402 556056267 /nfs/dbraw/zinc/05/62/67/556056267.db2.gz GAZDEQPJJYBSMO-UHFFFAOYSA-N 1 2 478.940 2.967 50 0 JFAALO CC(=O)Nc1ccc(NC(=O)C(=O)NC[C@H](c2cccnc2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000015882619 556056842 /nfs/dbraw/zinc/05/68/42/556056842.db2.gz HUPLVFKRUNQLOT-XMMPIXPASA-N 1 2 457.534 2.894 50 0 JFAALO CC(=O)Nc1ccc(NC(=O)C(=O)NC[C@H](c2cccnc2)[N@H+]2CCc3ccccc3C2)cc1 ZINC000015882619 556056847 /nfs/dbraw/zinc/05/68/47/556056847.db2.gz HUPLVFKRUNQLOT-XMMPIXPASA-N 1 2 457.534 2.894 50 0 JFAALO O=C(NC[C@@H](c1cccnc1)[N@@H+]1CCc2ccccc2C1)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000015882602 556056877 /nfs/dbraw/zinc/05/68/77/556056877.db2.gz DNFOZFUXBWCPIF-QFIPXVFZSA-N 1 2 458.518 2.707 50 0 JFAALO O=C(NC[C@@H](c1cccnc1)[N@H+]1CCc2ccccc2C1)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000015882602 556056880 /nfs/dbraw/zinc/05/68/80/556056880.db2.gz DNFOZFUXBWCPIF-QFIPXVFZSA-N 1 2 458.518 2.707 50 0 JFAALO COc1ccc(C[NH+]2CCN(C(=O)[C@H]3CCCCN3S(=O)(=O)c3ccccc3)CC2)cc1F ZINC000023737764 556086779 /nfs/dbraw/zinc/08/67/79/556086779.db2.gz YMZLVPKCWFQYBV-JOCHJYFZSA-N 1 2 475.586 2.722 50 0 JFAALO COc1ccc(C[NH+]2CCN(C(=O)CN3C(=O)[C@@H](C)N(c4ccc(C)cc4)C3=O)CC2)cc1F ZINC000023738391 556086789 /nfs/dbraw/zinc/08/67/89/556086789.db2.gz DEDBHMLFFOBDRL-GOSISDBHSA-N 1 2 468.529 2.644 50 0 JFAALO O=C(CSc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cn1)NCc1ccco1 ZINC000023934728 556101493 /nfs/dbraw/zinc/10/14/93/556101493.db2.gz WQAKZHNZAIORNF-UHFFFAOYSA-N 1 2 486.619 2.590 50 0 JFAALO O=C(N[C@@H](Cc1ccccc1)C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1ccco1 ZINC000023989514 556113450 /nfs/dbraw/zinc/11/34/50/556113450.db2.gz UCKAYPWWELTSSB-NRFANRHFSA-N 1 2 461.518 2.694 50 0 JFAALO C[NH+]1CCN(S(=O)(=O)c2ccc(SCCCc3nc(-c4cccs4)no3)nc2)CC1 ZINC000024171883 556124833 /nfs/dbraw/zinc/12/48/33/556124833.db2.gz LGXIPUDKKOAHNL-UHFFFAOYSA-N 1 2 465.626 2.854 50 0 JFAALO CCC(=O)N(c1nnc(SCC(=O)NCc2ccccc2C[NH+]2CCOCC2)s1)C1CC1 ZINC000012918198 556137021 /nfs/dbraw/zinc/13/70/21/556137021.db2.gz IZOFJTDJYPZRMP-UHFFFAOYSA-N 1 2 475.640 2.684 50 0 JFAALO O=C(CCc1c[nH]c2ccccc12)Nc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1 ZINC000024602249 556138343 /nfs/dbraw/zinc/13/83/43/556138343.db2.gz MJFCHXJMHQAUCJ-UHFFFAOYSA-N 1 2 470.595 2.740 50 0 JFAALO CCc1[nH]n(-c2ccccc2)c(=O)c1C1=C([n+]2cc(C)cc(C)c2)C(=O)N(C[C@@H]2CCCO2)C1=O ZINC000016571212 556144110 /nfs/dbraw/zinc/14/41/10/556144110.db2.gz MGKWIODSFJREPO-FQEVSTJZSA-O 1 2 473.553 2.961 50 0 JFAALO CCNC(=O)NC(=O)[C@H](c1ccccc1)[NH+]1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000012925882 556144223 /nfs/dbraw/zinc/14/42/23/556144223.db2.gz WGGSOSXJJFWZON-QFIPXVFZSA-N 1 2 451.523 2.940 50 0 JFAALO Cc1cc(N2CCN(C(=O)CN3C(=O)N[C@@](C)(CCc4ccccc4)C3=O)CC2)nc(C(C)C)[nH+]1 ZINC000024751142 556149357 /nfs/dbraw/zinc/14/93/57/556149357.db2.gz JDZHEPBOQRCGKJ-SANMLTNESA-N 1 2 478.597 2.500 50 0 JFAALO O=C(CSc1nnnn1-c1ccc(Cl)cc1)NCc1ccccc1C[NH+]1CCOCC1 ZINC000024831906 556158131 /nfs/dbraw/zinc/15/81/31/556158131.db2.gz MJKGNQLEVMQDJV-UHFFFAOYSA-N 1 2 458.975 2.556 50 0 JFAALO COc1ccc(-n2c(=O)c3ccccc3nc2S[C@H](CN2CCCC2=O)C[NH+]2CCOCC2)cc1 ZINC000024978527 556167445 /nfs/dbraw/zinc/16/74/45/556167445.db2.gz UVXZRHBEVMQQQE-NRFANRHFSA-N 1 2 494.617 2.810 50 0 JFAALO O=C(C[NH+]1CCN(c2ncnc3sccc32)CC1)N1CCN(Cc2c(F)cccc2Cl)CC1 ZINC000025043178 556173268 /nfs/dbraw/zinc/17/32/68/556173268.db2.gz LHTKILGSXHLLRY-UHFFFAOYSA-N 1 2 489.020 2.950 50 0 JFAALO COc1cc(-c2cc(C(=O)NCC[NH+]3CCOCC3)c3ccccc3n2)cc(OC)c1OC ZINC000025329883 556209012 /nfs/dbraw/zinc/20/90/12/556209012.db2.gz WGPGZDSHWBXVAL-UHFFFAOYSA-N 1 2 451.523 2.990 50 0 JFAALO COCCn1c(S[C@@H](C)C(=O)N2CC[NH+](Cc3ccccc3)CC2)nc2ccccc2c1=O ZINC000025515919 556218620 /nfs/dbraw/zinc/21/86/20/556218620.db2.gz OVZPABMMPNPQLK-IBGZPJMESA-N 1 2 466.607 2.868 50 0 JFAALO C[N@H+](CC(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1)Cc1ccc(F)cc1F ZINC000025531116 556219380 /nfs/dbraw/zinc/21/93/80/556219380.db2.gz VBHJFIJAOUEFQC-UHFFFAOYSA-N 1 2 457.930 2.583 50 0 JFAALO C[N@@H+](CC(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1)Cc1ccc(F)cc1F ZINC000025531116 556219382 /nfs/dbraw/zinc/21/93/82/556219382.db2.gz VBHJFIJAOUEFQC-UHFFFAOYSA-N 1 2 457.930 2.583 50 0 JFAALO COc1ccc(COC[C@@H](O)C[NH+]2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc1 ZINC000025571916 556221828 /nfs/dbraw/zinc/22/18/28/556221828.db2.gz JVCRIFIKDIMTDL-QFIPXVFZSA-N 1 2 462.612 2.703 50 0 JFAALO O=C(NCCCc1ccccc1)C(=O)NC[C@H](c1cccnc1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000017178809 556233348 /nfs/dbraw/zinc/23/33/48/556233348.db2.gz NREONMLFEODMDA-AREMUKBSSA-N 1 2 489.595 2.949 50 0 JFAALO O=S(=O)(NC[C@@H](c1ccco1)[NH+]1CCN(c2ccccc2)CC1)c1ccc2c(c1)OCCO2 ZINC000017190455 556236626 /nfs/dbraw/zinc/23/66/26/556236626.db2.gz FTVYCYIJVQQAPF-NRFANRHFSA-N 1 2 469.563 2.893 50 0 JFAALO COC(=O)Cc1c(C(=O)OC)sc2[nH]c(C[N@H+](C)Cc3ccc(OC)c(F)c3)nc(=O)c12 ZINC000026296446 556251700 /nfs/dbraw/zinc/25/17/00/556251700.db2.gz MOYYTNULJPNNAP-UHFFFAOYSA-N 1 2 463.487 2.679 50 0 JFAALO COC(=O)Cc1c(C(=O)OC)sc2[nH]c(C[N@@H+](C)Cc3ccc(OC)c(F)c3)nc(=O)c12 ZINC000026296446 556251702 /nfs/dbraw/zinc/25/17/02/556251702.db2.gz MOYYTNULJPNNAP-UHFFFAOYSA-N 1 2 463.487 2.679 50 0 JFAALO COc1ccc(C[N@H+](C)CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)cc1OC ZINC000013057346 556252366 /nfs/dbraw/zinc/25/23/66/556252366.db2.gz XZHLAOBWKRUETM-UHFFFAOYSA-N 1 2 455.964 2.678 50 0 JFAALO COc1ccc(C[N@@H+](C)CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)cc1OC ZINC000013057346 556252368 /nfs/dbraw/zinc/25/23/68/556252368.db2.gz XZHLAOBWKRUETM-UHFFFAOYSA-N 1 2 455.964 2.678 50 0 JFAALO COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)NCC(C)(C)[NH+]2CCOCC2)c1 ZINC000017854322 556269125 /nfs/dbraw/zinc/26/91/25/556269125.db2.gz DWJWLUDONBGVJT-UHFFFAOYSA-N 1 2 482.002 2.990 50 0 JFAALO C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)N[C@@H](c3[nH+]ccn3C)c3ccccc3)c2)C[C@H](C)O1 ZINC000018233585 556313967 /nfs/dbraw/zinc/31/39/67/556313967.db2.gz UXFZIESTVACBHO-KGVIQGDOSA-N 1 2 468.579 2.737 50 0 JFAALO O=C(C[NH+]1CCN(Cc2ccc3c(c2)OCO3)CC1)N1CCc2[nH]c3ccc(F)cc3c2C1 ZINC000019372224 556347443 /nfs/dbraw/zinc/34/74/43/556347443.db2.gz CJWRVRCHSAQUNY-UHFFFAOYSA-N 1 2 450.514 2.738 50 0 JFAALO O=C(CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)N1CCc2[nH]c3ccc(F)cc3c2C1 ZINC000019372224 556347445 /nfs/dbraw/zinc/34/74/45/556347445.db2.gz CJWRVRCHSAQUNY-UHFFFAOYSA-N 1 2 450.514 2.738 50 0 JFAALO COc1ccc([C@@H](NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCCC3)c2[nH+]ccn2C)cc1 ZINC000029133316 556347688 /nfs/dbraw/zinc/34/76/88/556347688.db2.gz KXLHUORRBJHRKI-XMMPIXPASA-N 1 2 482.606 2.882 50 0 JFAALO CCC[N@H+](CC(=O)Nc1ccc(S(N)(=O)=O)cc1)[C@H](C)C(=O)Nc1cccc(Cl)c1 ZINC000013129605 556353355 /nfs/dbraw/zinc/35/33/55/556353355.db2.gz LRGKFLNJQPOMAZ-CQSZACIVSA-N 1 2 452.964 2.665 50 0 JFAALO CCC[N@@H+](CC(=O)Nc1ccc(S(N)(=O)=O)cc1)[C@H](C)C(=O)Nc1cccc(Cl)c1 ZINC000013129605 556353357 /nfs/dbraw/zinc/35/33/57/556353357.db2.gz LRGKFLNJQPOMAZ-CQSZACIVSA-N 1 2 452.964 2.665 50 0 JFAALO CCc1cccc(NC(=O)CSc2nnc([C@@H](CC)[NH+](C)C)n2CCN2CCOCC2)c1 ZINC000029594759 556353704 /nfs/dbraw/zinc/35/37/04/556353704.db2.gz SRBLCLVKKHLKOO-HXUWFJFHSA-N 1 2 460.648 2.916 50 0 JFAALO CS(=O)(=O)N(CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1cccc(C(F)(F)F)c1 ZINC000019572164 556355250 /nfs/dbraw/zinc/35/52/50/556355250.db2.gz GSHNTSYTPAGAML-UHFFFAOYSA-N 1 2 499.511 2.545 50 0 JFAALO COc1ccc(C[NH+]2CCN(C(=O)CCNC(=O)c3ccc(Cl)cc3)CC2)c(OC)c1OC ZINC000030535363 556366666 /nfs/dbraw/zinc/36/66/66/556366666.db2.gz JCUBGPZJYNYQSA-UHFFFAOYSA-N 1 2 475.973 2.830 50 0 JFAALO O=C(CC[NH+]1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)Nc1ccc2c(c1)OCCO2 ZINC000030593067 556368097 /nfs/dbraw/zinc/36/80/97/556368097.db2.gz MGICIRFUAFOXLR-UHFFFAOYSA-N 1 2 499.511 2.812 50 0 JFAALO COc1cc(OC)c2[nH]c(C)c(C[NH+]3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)c2c1 ZINC000019793375 556373055 /nfs/dbraw/zinc/37/30/55/556373055.db2.gz NQXPLLXOGBNAQV-UHFFFAOYSA-N 1 2 451.523 2.900 50 0 JFAALO O=C(C[C@H]1C(=O)N(c2ccc(F)cc2)C(=S)N1CC[NH+]1CCOCC1)Nc1ccc(F)cc1 ZINC000019809434 556380181 /nfs/dbraw/zinc/38/01/81/556380181.db2.gz GFWQZMKOVTUOIO-FQEVSTJZSA-N 1 2 474.533 2.628 50 0 JFAALO CC[C@](C)(CNC(=O)c1cc(NC(=O)c2cc(OC)cc(OC)c2)ccc1O)[NH+]1CCOCC1 ZINC000031923244 556411101 /nfs/dbraw/zinc/41/11/01/556411101.db2.gz SNXAVWBVKLGQIJ-RUZDIDTESA-N 1 2 471.554 2.892 50 0 JFAALO CC(=O)N1CC[NH+](C[C@@H](O)COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2)CC1 ZINC000032608490 556450359 /nfs/dbraw/zinc/45/03/59/556450359.db2.gz POIDGLBSTHSDRW-OAQYLSRUSA-N 1 2 450.535 2.596 50 0 JFAALO Cc1nnnn1/C(=C\c1ccccc1)C(=O)N1CC[NH+](CCOc2ccc(Cl)cc2)CC1 ZINC000032676170 556469521 /nfs/dbraw/zinc/46/95/21/556469521.db2.gz ZHAYNNNWLKWHIH-XLNRJJMWSA-N 1 2 452.946 2.856 50 0 JFAALO C[C@H](Sc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cn1)C(=O)NC(C)(C)C ZINC000032776280 556491531 /nfs/dbraw/zinc/49/15/31/556491531.db2.gz JZFVKSOKOKKXKX-SFHVURJKSA-N 1 2 476.668 2.983 50 0 JFAALO Cn1c(=O)c2c(SCc3[nH+]ccn3Cc3ccccc3)nc(C(C)(C)C)nc2n(C)c1=O ZINC000032778945 556493269 /nfs/dbraw/zinc/49/32/69/556493269.db2.gz IWWNLIYXHMQEBR-UHFFFAOYSA-N 1 2 450.568 2.862 50 0 JFAALO CCN(CC)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCCC[N@@H+]3CCCC[C@@H]3C)c(=O)c2c1 ZINC000006181399 562937076 /nfs/dbraw/zinc/93/70/76/562937076.db2.gz DTVKRZUTARXFCC-KRWDZBQOSA-N 1 2 462.616 2.965 50 0 JFAALO CCN(CC)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCCC[N@H+]3CCCC[C@@H]3C)c(=O)c2c1 ZINC000006181399 562937077 /nfs/dbraw/zinc/93/70/77/562937077.db2.gz DTVKRZUTARXFCC-KRWDZBQOSA-N 1 2 462.616 2.965 50 0 JFAALO O=C(NCc1nnc2n1CC[N@@H+](Cc1cc3c(cc1Cl)OCO3)CC2)c1cccc(F)c1 ZINC000019744354 563015152 /nfs/dbraw/zinc/01/51/52/563015152.db2.gz FXAVNXXYRAOUJL-UHFFFAOYSA-N 1 2 457.893 2.788 50 0 JFAALO O=C(NCc1nnc2n1CC[N@H+](Cc1cc3c(cc1Cl)OCO3)CC2)c1cccc(F)c1 ZINC000019744354 563015153 /nfs/dbraw/zinc/01/51/53/563015153.db2.gz FXAVNXXYRAOUJL-UHFFFAOYSA-N 1 2 457.893 2.788 50 0 JFAALO CC[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCCOc3ccc(C)cc3)c2)CC1 ZINC000032999710 563110273 /nfs/dbraw/zinc/11/02/73/563110273.db2.gz BSQBCHHZVLGIPV-UHFFFAOYSA-N 1 2 466.003 2.783 50 0 JFAALO COc1ccccc1N1CC[NH+]([C@@H](CNC(=O)C(=O)NCc2ccc(C)cc2)c2cccnc2)CC1 ZINC000056896182 563206212 /nfs/dbraw/zinc/20/62/12/563206212.db2.gz ZXSXVZAHGXVJLM-VWLOTQADSA-N 1 2 487.604 2.695 50 0 JFAALO O=C(NCCc1ccccc1)C(=O)NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000056896262 563206229 /nfs/dbraw/zinc/20/62/29/563206229.db2.gz SSEVCSKBBSCXJL-VWLOTQADSA-N 1 2 475.568 2.559 50 0 JFAALO COc1ccc(CCNC(=O)C(=O)NC[C@H](c2ccco2)[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000056945580 569592741 /nfs/dbraw/zinc/59/27/41/569592741.db2.gz QHQMCKVSIDXRKT-XMMPIXPASA-N 1 2 494.567 2.766 50 0 JFAALO COc1ccccc1CCNC(=O)C(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000056945501 569592767 /nfs/dbraw/zinc/59/27/67/569592767.db2.gz XKOLOAZMIADEQP-QHCPKHFHSA-N 1 2 494.567 2.766 50 0 JFAALO Cn1c2nc(N3CC[NH+](Cc4ccc(Cl)cc4)CC3)n(CCc3ccccc3)c2c(=O)[nH]c1=O ZINC000056952818 569593583 /nfs/dbraw/zinc/59/35/83/569593583.db2.gz OVMQAWHAQMNZJL-UHFFFAOYSA-N 1 2 478.984 2.642 50 0 JFAALO Cn1c2nc(N3CC[NH+](Cc4ccccc4Cl)CC3)n(CCc3ccccc3)c2c(=O)[nH]c1=O ZINC000056952816 569593593 /nfs/dbraw/zinc/59/35/93/569593593.db2.gz IVJVDUBCIDQHAC-UHFFFAOYSA-N 1 2 478.984 2.642 50 0 JFAALO COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)C[NH+]1CCN(c2ccccc2OC)CC1 ZINC000057054287 569594114 /nfs/dbraw/zinc/59/41/14/569594114.db2.gz COFYCQJLRYACGX-UHFFFAOYSA-N 1 2 482.537 2.741 50 0 JFAALO O=C(C[NH+]1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)c1c[nH]c(C(=O)N2CCCC2)c1 ZINC000057297083 569596187 /nfs/dbraw/zinc/59/61/87/569596187.db2.gz YAMCRNHCYPVAIJ-UHFFFAOYSA-N 1 2 452.511 2.513 50 0 JFAALO CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)NCCn3c(C)[nH+]c4ccccc43)CC2=O)cc1 ZINC000008721384 569598519 /nfs/dbraw/zinc/59/85/19/569598519.db2.gz PTPLKQGZTOASFX-IBGZPJMESA-N 1 2 497.621 2.545 50 0 JFAALO COC(=O)C1C(C[NH+]2CCN(c3cccc(C)c3)CC2)=NC(=O)N[C@H]1c1cccc(OC)c1 ZINC000057414602 569599898 /nfs/dbraw/zinc/59/98/98/569599898.db2.gz NFZZDOFMQLIUDL-QHCPKHFHSA-N 1 2 450.539 2.607 50 0 JFAALO CCOC(=O)C1=C(C[NH+]2CCN(c3ccccc3)CC2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 ZINC000057414544 569599964 /nfs/dbraw/zinc/59/99/64/569599964.db2.gz JRFRGWWFIOXKDA-DEOSSOPVSA-N 1 2 480.565 2.697 50 0 JFAALO CCOc1ccccc1N1CC[NH+](CC2=NC(=O)N[C@@H](c3ccc(OC)cc3)C2C(=O)OC)CC1 ZINC000057414851 569600182 /nfs/dbraw/zinc/60/01/82/569600182.db2.gz PCTUDCFAAAGMPF-DEOSSOPVSA-N 1 2 480.565 2.697 50 0 JFAALO CCOC(=O)C1C(C[N@H+](C)Cc2ccccc2N2CCOCC2)=NC(=O)N[C@@H]1c1ccccc1 ZINC000057420914 569601415 /nfs/dbraw/zinc/60/14/15/569601415.db2.gz CPHMIPSJARGJBE-XMMPIXPASA-N 1 2 464.566 2.826 50 0 JFAALO CCOC(=O)C1C(C[N@@H+](C)Cc2ccccc2N2CCOCC2)=NC(=O)N[C@@H]1c1ccccc1 ZINC000057420914 569601417 /nfs/dbraw/zinc/60/14/17/569601417.db2.gz CPHMIPSJARGJBE-XMMPIXPASA-N 1 2 464.566 2.826 50 0 JFAALO CCOC(=O)C1=C(C[N@H+](C)Cc2ccccc2N2CCOCC2)NC(=O)N[C@@H]1c1ccccc1 ZINC000057420914 569601419 /nfs/dbraw/zinc/60/14/19/569601419.db2.gz CPHMIPSJARGJBE-XMMPIXPASA-N 1 2 464.566 2.826 50 0 JFAALO CCOC(=O)C1=C(C[N@@H+](C)Cc2ccccc2N2CCOCC2)NC(=O)N[C@@H]1c1ccccc1 ZINC000057420914 569601421 /nfs/dbraw/zinc/60/14/21/569601421.db2.gz CPHMIPSJARGJBE-XMMPIXPASA-N 1 2 464.566 2.826 50 0 JFAALO CCN(CC)S(=O)(=O)c1cc(C(=O)NC[C@@H]2C[N@H+](Cc3ccccc3)CCO2)ccc1C ZINC000032970854 569603539 /nfs/dbraw/zinc/60/35/39/569603539.db2.gz NQDLFLBNZVBSKP-JOCHJYFZSA-N 1 2 459.612 2.656 50 0 JFAALO CCN(CC)S(=O)(=O)c1cc(C(=O)NC[C@@H]2C[N@@H+](Cc3ccccc3)CCO2)ccc1C ZINC000032970854 569603541 /nfs/dbraw/zinc/60/35/41/569603541.db2.gz NQDLFLBNZVBSKP-JOCHJYFZSA-N 1 2 459.612 2.656 50 0 JFAALO C[C@@H](OC[C@@H](O)C[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc(Cl)cc1 ZINC000033014990 569618112 /nfs/dbraw/zinc/61/81/12/569618112.db2.gz NZUJNWIROWTAHF-XLIONFOSSA-N 1 2 497.013 2.556 50 0 JFAALO Cc1ccc(-c2cc(C(=O)N3CCN(c4cccc[nH+]4)CC3)nn2[C@H]2CCS(=O)(=O)C2)cc1C ZINC000033325767 569623750 /nfs/dbraw/zinc/62/37/50/569623750.db2.gz KMXMSLPBSVMMHP-NRFANRHFSA-N 1 2 479.606 2.884 50 0 JFAALO CN(CC(=O)NCC[NH+]1CCOCC1)c1nn2c(nc(-c3ccccc3)c2NC(C)(C)C)s1 ZINC000064704420 569624850 /nfs/dbraw/zinc/62/48/50/569624850.db2.gz HPEMMIKKRCCKLZ-UHFFFAOYSA-N 1 2 471.631 2.553 50 0 JFAALO COc1ccc(CN(C(=O)C2CC2)c2ccc(CC(=O)NCC[NH+]3CCOCC3)cc2)cc1 ZINC000034675398 569641104 /nfs/dbraw/zinc/64/11/04/569641104.db2.gz AFCBUXZQLAMGIP-UHFFFAOYSA-N 1 2 451.567 2.629 50 0 JFAALO CC(C)CN(C[C@@H]1C[N@H+](C[C@H](O)COCC(F)(F)C(F)F)CCO1)C(=O)c1ccc(F)cc1 ZINC000034691489 569645888 /nfs/dbraw/zinc/64/58/88/569645888.db2.gz HNCYMCXIGDPRDG-OALUTQOASA-N 1 2 482.490 2.903 50 0 JFAALO CC(C)CN(C[C@@H]1C[N@@H+](C[C@H](O)COCC(F)(F)C(F)F)CCO1)C(=O)c1ccc(F)cc1 ZINC000034691489 569645889 /nfs/dbraw/zinc/64/58/89/569645889.db2.gz HNCYMCXIGDPRDG-OALUTQOASA-N 1 2 482.490 2.903 50 0 JFAALO O=C(Nc1ccccc1)N1CCO[C@H](CN(CC[NH+]2CCOCC2)C(=O)c2ccc(F)cc2)C1 ZINC000034692199 569646481 /nfs/dbraw/zinc/64/64/81/569646481.db2.gz BRNMYPQZVGHJOJ-HSZRJFAPSA-N 1 2 470.545 2.533 50 0 JFAALO COc1cccc(C(=O)N2CCc3[nH]nc(C(=O)N4CC[NH+](Cc5ccc(C)cc5)CC4)c3C2)c1 ZINC000034790206 569660207 /nfs/dbraw/zinc/66/02/07/569660207.db2.gz HUECDIJPVXEPTL-UHFFFAOYSA-N 1 2 473.577 2.883 50 0 JFAALO COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1NC(=O)c1cc(C2CC2)nn1-c1ccccc1 ZINC000035399988 569690408 /nfs/dbraw/zinc/69/04/08/569690408.db2.gz HENHXHIIGVVTAI-UHFFFAOYSA-N 1 2 495.605 2.947 50 0 JFAALO O=C(c1ccc(Cn2c(=O)c3cccn3c3cccnc32)o1)N1CCN(c2cccc[nH+]2)CC1 ZINC000035423330 569692887 /nfs/dbraw/zinc/69/28/87/569692887.db2.gz OFTRMZNPNTXULB-UHFFFAOYSA-N 1 2 454.490 2.648 50 0 JFAALO O=C(C[NH+]1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2)NCc1ccc(F)cc1 ZINC000035430638 569694959 /nfs/dbraw/zinc/69/49/59/569694959.db2.gz OHUVFLYFPBRIKJ-UHFFFAOYSA-N 1 2 473.346 2.616 50 0 JFAALO COc1ccc(NC(=O)C[NH+]2CCC3(CC2)N=C(c2ccc(C)c(C)c2)C(=O)N3)cc1OC ZINC000035430819 569695179 /nfs/dbraw/zinc/69/51/79/569695179.db2.gz HZFUTZDLYNONKH-UHFFFAOYSA-N 1 2 450.539 2.670 50 0 JFAALO O=C(CCNC(=O)c1n[nH]c2ccccc21)Nc1ccc2c(ccn2CC[NH+]2CCOCC2)c1 ZINC000078743311 569706556 /nfs/dbraw/zinc/70/65/56/569706556.db2.gz SEECJHDKXNFJHE-UHFFFAOYSA-N 1 2 460.538 2.608 50 0 JFAALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)C=Cc3ccccc3Cl)cc2)CC1 ZINC000035681219 569706623 /nfs/dbraw/zinc/70/66/23/569706623.db2.gz AKOXPAUQUTWZGD-IZZDOVSWSA-N 1 2 479.027 2.803 50 0 JFAALO O=C(CN1CC[NH+]([C@@H](C(=O)N2CCOCC2)c2ccccc2)CC1)Nc1ccccc1C(F)(F)F ZINC000084519423 569709269 /nfs/dbraw/zinc/70/92/69/569709269.db2.gz XJNIFGJDYSWINP-HSZRJFAPSA-N 1 2 490.526 2.862 50 0 JFAALO Cc1ccccc1C(=O)N1CCN(c2nc(C[NH+]3CCN(c4ccccc4F)CC3)cc(=O)[nH]2)CC1 ZINC000035926280 569729523 /nfs/dbraw/zinc/72/95/23/569729523.db2.gz IGDZNUPJRDSQFF-UHFFFAOYSA-N 1 2 490.583 2.502 50 0 JFAALO CCCCCCC(=O)N1CCN(c2nc(C[NH+]3CCN(c4cccc(OC)c4)CC3)cc(=O)[nH]2)CC1 ZINC000035926544 569729832 /nfs/dbraw/zinc/72/98/32/569729832.db2.gz GSIJXBDXIGOHFS-UHFFFAOYSA-N 1 2 496.656 2.720 50 0 JFAALO Cn1c2cc(-c3cccc(C(=O)NC[C@H]4C[N@H+](Cc5ccccc5)CCO4)c3)cnc2[nH]c1=O ZINC000095945779 569730972 /nfs/dbraw/zinc/73/09/72/569730972.db2.gz ZCAAPDUELXBEIX-QFIPXVFZSA-N 1 2 457.534 2.559 50 0 JFAALO Cn1c2cc(-c3cccc(C(=O)NC[C@H]4C[N@@H+](Cc5ccccc5)CCO4)c3)cnc2[nH]c1=O ZINC000095945779 569730973 /nfs/dbraw/zinc/73/09/73/569730973.db2.gz ZCAAPDUELXBEIX-QFIPXVFZSA-N 1 2 457.534 2.559 50 0 JFAALO COc1ccc(-c2nc(NCC[NH+]3CCOCC3)nc3nn(-c4ccccc4)c(N)c32)c(F)c1 ZINC000035929012 569731282 /nfs/dbraw/zinc/73/12/82/569731282.db2.gz JFZFENWBJYTZAB-UHFFFAOYSA-N 1 2 463.517 2.957 50 0 JFAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)NC(C)C)CC2)N(C)C(=O)N[C@@H]1c1ccccc1C ZINC000035993467 569745448 /nfs/dbraw/zinc/74/54/48/569745448.db2.gz UYJFRRHIYKZVIM-JOCHJYFZSA-N 1 2 471.602 2.634 50 0 JFAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)NC(C)C)CC2)N(C)C(=O)N[C@@H]1c1ccccc1C ZINC000035993467 569745449 /nfs/dbraw/zinc/74/54/49/569745449.db2.gz UYJFRRHIYKZVIM-JOCHJYFZSA-N 1 2 471.602 2.634 50 0 JFAALO CCNC(=O)N1CCC[N@H+](CC2=C(C(=O)OCC)[C@@H](c3cc(C)ccc3C)NC(=O)N2C)CC1 ZINC000036005456 569747047 /nfs/dbraw/zinc/74/70/47/569747047.db2.gz IBMOEEKXFSPYHX-JOCHJYFZSA-N 1 2 471.602 2.554 50 0 JFAALO CCNC(=O)N1CCC[N@@H+](CC2=C(C(=O)OCC)[C@@H](c3cc(C)ccc3C)NC(=O)N2C)CC1 ZINC000036005456 569747049 /nfs/dbraw/zinc/74/70/49/569747049.db2.gz IBMOEEKXFSPYHX-JOCHJYFZSA-N 1 2 471.602 2.554 50 0 JFAALO CCNC(=O)N1CCC[N@H+](CC2=C(C(=O)OCC)[C@H](c3ccc(C)cc3)NC(=O)N2CC)CC1 ZINC000036013982 569748903 /nfs/dbraw/zinc/74/89/03/569748903.db2.gz SLEPXJHYOQFKGP-QFIPXVFZSA-N 1 2 471.602 2.636 50 0 JFAALO CCNC(=O)N1CCC[N@@H+](CC2=C(C(=O)OCC)[C@H](c3ccc(C)cc3)NC(=O)N2CC)CC1 ZINC000036013982 569748905 /nfs/dbraw/zinc/74/89/05/569748905.db2.gz SLEPXJHYOQFKGP-QFIPXVFZSA-N 1 2 471.602 2.636 50 0 JFAALO CC(C)[C@@H]1[NH2+]C2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000036024827 569750445 /nfs/dbraw/zinc/75/04/45/569750445.db2.gz QSNNLXWLHKJVCA-QFIPXVFZSA-N 1 2 489.569 2.692 50 0 JFAALO CCOC(=O)c1ccc(N2C(=O)C[C@H]([NH+]3CCC(C(=O)N4CCCCCC4)CC3)C2=O)cc1 ZINC000100190475 569755069 /nfs/dbraw/zinc/75/50/69/569755069.db2.gz OMQUGRLLKIBJGY-NRFANRHFSA-N 1 2 455.555 2.610 50 0 JFAALO CN(Cc1ccccc1N1CCCCC1)C(=O)c1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000036451029 569776215 /nfs/dbraw/zinc/77/62/15/569776215.db2.gz KEXFAHRQYZPEME-UHFFFAOYSA-N 1 2 470.639 2.885 50 0 JFAALO Cc1cc(C(=O)CSc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cn2)c(C)n1C[C@@H]1CCCO1 ZINC000036451016 569776218 /nfs/dbraw/zinc/77/62/18/569776218.db2.gz JIUBDZBMEDOLAB-IBGZPJMESA-N 1 2 492.667 2.590 50 0 JFAALO COc1ccc(C[NH+]2CCN(C(=O)CC[C@H]3NC(=O)c4ccccc4NC3=O)CC2)c(OC)c1OC ZINC000036593391 569777274 /nfs/dbraw/zinc/77/72/74/569777274.db2.gz CMUAWCUZFRTBSL-HXUWFJFHSA-N 1 2 496.564 2.537 50 0 JFAALO O=S(=O)(CCNC(=S)Nc1ccc(SC(F)F)cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000036847243 569780959 /nfs/dbraw/zinc/78/09/59/569780959.db2.gz PHLDATDCRYTKQN-UHFFFAOYSA-N 1 2 487.623 2.835 50 0 JFAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)N4CCCC[C@H]4C)cc1)[N@H+](C)CC3)OCO2 ZINC000037133153 569781334 /nfs/dbraw/zinc/78/13/34/569781334.db2.gz NDOZZBHDTFRLBA-OPAMFIHVSA-N 1 2 490.564 2.992 50 0 biogenic JFAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)N4CCCC[C@H]4C)cc1)[N@@H+](C)CC3)OCO2 ZINC000037133153 569781335 /nfs/dbraw/zinc/78/13/35/569781335.db2.gz NDOZZBHDTFRLBA-OPAMFIHVSA-N 1 2 490.564 2.992 50 0 biogenic JFAALO CC(C)NC(=O)NC1CCN(c2ccccc2C(=O)N2CCN(c3cccc[nH+]3)CC2)CC1 ZINC000037524958 569793363 /nfs/dbraw/zinc/79/33/63/569793363.db2.gz IWZDREIWVIVHBI-UHFFFAOYSA-N 1 2 450.587 2.720 50 0 JFAALO CN(c1nc(N2CCOCC2)c2c([nH+]1)CCN(S(=O)(=O)c1ccccc1)C2)C1CCCCC1 ZINC000037580552 569796549 /nfs/dbraw/zinc/79/65/49/569796549.db2.gz DVQBFSOPJCXZKY-UHFFFAOYSA-N 1 2 471.627 2.829 50 0 JFAALO O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN(c2cc(N3CCCCC3)[nH+]cn2)CC1 ZINC000038530899 569802321 /nfs/dbraw/zinc/80/23/21/569802321.db2.gz RGMAYQNVNBYIIC-UHFFFAOYSA-N 1 2 455.506 2.997 50 0 JFAALO O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN(c2cc(N3CCCCC3)nc[nH+]2)CC1 ZINC000038530899 569802323 /nfs/dbraw/zinc/80/23/23/569802323.db2.gz RGMAYQNVNBYIIC-UHFFFAOYSA-N 1 2 455.506 2.997 50 0 JFAALO C[C@@H](CC(=O)N1CCN(c2cccc[nH+]2)CC1)CC(=O)N1CCN(c2ccccc2F)CC1 ZINC000101734050 569803469 /nfs/dbraw/zinc/80/34/69/569803469.db2.gz BHZPNMDPFVIVSD-HXUWFJFHSA-N 1 2 453.562 2.634 50 0 JFAALO COc1ccccc1N1CC[NH+](Cc2cc(=O)n3nc(NCc4ccc(C)cc4)[nH]c3n2)CC1 ZINC000101796002 569805242 /nfs/dbraw/zinc/80/52/42/569805242.db2.gz VVESTASQCOESPG-UHFFFAOYSA-N 1 2 459.554 2.669 50 0 JFAALO C[C@H](OC[C@H](O)C[NH+]1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1ccc(Cl)cc1 ZINC000040023676 569814027 /nfs/dbraw/zinc/81/40/27/569814027.db2.gz IBBHPIMJIOMVAY-PGRDOPGGSA-N 1 2 453.004 2.926 50 0 JFAALO CCCn1c(N)c(C(=O)C[N@H+](CCC)[C@H](C)c2ccccc2Br)c(=O)[nH]c1=O ZINC000040122956 569816954 /nfs/dbraw/zinc/81/69/54/569816954.db2.gz KWMPVVLHZBUTME-CYBMUJFWSA-N 1 2 451.365 2.947 50 0 JFAALO CCCn1c(N)c(C(=O)C[N@@H+](CCC)[C@H](C)c2ccccc2Br)c(=O)[nH]c1=O ZINC000040122956 569816955 /nfs/dbraw/zinc/81/69/55/569816955.db2.gz KWMPVVLHZBUTME-CYBMUJFWSA-N 1 2 451.365 2.947 50 0 JFAALO CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)N[C@H]2CCC[N@H+](CC(=O)NC(=O)Nc3ccccc3)C2)C1 ZINC000040149634 569819142 /nfs/dbraw/zinc/81/91/42/569819142.db2.gz YAGGVWOMDFNCTR-QUCCMNQESA-N 1 2 487.601 2.562 50 0 JFAALO CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)N[C@H]2CCC[N@@H+](CC(=O)NC(=O)Nc3ccccc3)C2)C1 ZINC000040149634 569819144 /nfs/dbraw/zinc/81/91/44/569819144.db2.gz YAGGVWOMDFNCTR-QUCCMNQESA-N 1 2 487.601 2.562 50 0 JFAALO CC(C)(C)OC(=O)N1CCC[C@H](C(=O)N[C@H]2CCC[N@H+](CC(=O)NC(=O)Nc3ccccc3)C2)C1 ZINC000040149633 569819251 /nfs/dbraw/zinc/81/92/51/569819251.db2.gz YAGGVWOMDFNCTR-ICSRJNTNSA-N 1 2 487.601 2.562 50 0 JFAALO CC(C)(C)OC(=O)N1CCC[C@H](C(=O)N[C@H]2CCC[N@@H+](CC(=O)NC(=O)Nc3ccccc3)C2)C1 ZINC000040149633 569819252 /nfs/dbraw/zinc/81/92/52/569819252.db2.gz YAGGVWOMDFNCTR-ICSRJNTNSA-N 1 2 487.601 2.562 50 0 JFAALO COC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC[NH+]3CCOCC3)N2[C@H]1c1ccc(C)cc1C ZINC000102762553 569822476 /nfs/dbraw/zinc/82/24/76/569822476.db2.gz QQQAJXPOXOYEGA-QHCPKHFHSA-N 1 2 484.622 2.890 50 0 JFAALO CCC1=C(C(=O)OC)[C@H](c2ccccc2)N2C(CC(=O)NCC[NH+]3CCOCC3)=CSC2=N1 ZINC000102763210 569822537 /nfs/dbraw/zinc/82/25/37/569822537.db2.gz RPDKFVDOXNLJPT-QFIPXVFZSA-N 1 2 470.595 2.663 50 0 JFAALO COc1cc2c(cc1OC)C[N@H+](Cc1cc(=O)c(OCC(=O)NCc3ccccc3)co1)CC2 ZINC000049543531 569848394 /nfs/dbraw/zinc/84/83/94/569848394.db2.gz HDEDYDXJERRESA-UHFFFAOYSA-N 1 2 464.518 2.911 50 0 biogenic JFAALO COc1cc2c(cc1OC)C[N@@H+](Cc1cc(=O)c(OCC(=O)NCc3ccccc3)co1)CC2 ZINC000049543531 569848396 /nfs/dbraw/zinc/84/83/96/569848396.db2.gz HDEDYDXJERRESA-UHFFFAOYSA-N 1 2 464.518 2.911 50 0 biogenic JFAALO COc1ccc(C)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2c(C)noc2/C=C/[NH+](C)C)C1 ZINC000049694044 569850128 /nfs/dbraw/zinc/85/01/28/569850128.db2.gz NDHIBFGDLFUZQX-JICACKBISA-N 1 2 462.572 2.872 50 0 JFAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCC(=O)NCc2ccco2)cn3C2CC2)CC1 ZINC000051364305 569852199 /nfs/dbraw/zinc/85/21/99/569852199.db2.gz WCKNZOAXDIVZEI-UHFFFAOYSA-N 1 2 496.539 2.684 50 0 JFAALO C[C@H](CNC(=O)Cc1ccc(NS(=O)(=O)c2cccs2)cc1)[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000105722753 569853433 /nfs/dbraw/zinc/85/34/33/569853433.db2.gz DMUVQGACGFQXQK-ZACQAIPSSA-N 1 2 451.614 2.705 50 0 JFAALO C[C@H](CNC(=O)Cc1ccc(NS(=O)(=O)c2cccs2)cc1)[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000105722753 569853434 /nfs/dbraw/zinc/85/34/34/569853434.db2.gz DMUVQGACGFQXQK-ZACQAIPSSA-N 1 2 451.614 2.705 50 0 JFAALO CC(C)CN(C[C@@H]1C[N@H+](C[C@@H](O)COCC(F)(F)C(F)F)CCO1)C(=O)c1ccc(F)cc1 ZINC000169678749 569869291 /nfs/dbraw/zinc/86/92/91/569869291.db2.gz HNCYMCXIGDPRDG-MOPGFXCFSA-N 1 2 482.490 2.903 50 0 JFAALO CC(C)CN(C[C@@H]1C[N@@H+](C[C@@H](O)COCC(F)(F)C(F)F)CCO1)C(=O)c1ccc(F)cc1 ZINC000169678749 569869292 /nfs/dbraw/zinc/86/92/92/569869292.db2.gz HNCYMCXIGDPRDG-MOPGFXCFSA-N 1 2 482.490 2.903 50 0 JFAALO COc1cc(C(=O)N(CC(C)C)C[C@H]2C[N@H+](C[C@@H](O)COC(C)(C)C)CCO2)cc(OC)c1OC ZINC000169680461 569870470 /nfs/dbraw/zinc/87/04/70/569870470.db2.gz XQAGLLOSYFNWIV-NHCUHLMSSA-N 1 2 496.645 2.687 50 0 JFAALO COc1cc(C(=O)N(CC(C)C)C[C@H]2C[N@@H+](C[C@@H](O)COC(C)(C)C)CCO2)cc(OC)c1OC ZINC000169680461 569870471 /nfs/dbraw/zinc/87/04/71/569870471.db2.gz XQAGLLOSYFNWIV-NHCUHLMSSA-N 1 2 496.645 2.687 50 0 JFAALO CC[C@H](C)N(C[C@@H]1C[N@H+](C[C@@H](O)COCc2ccco2)CCO1)C(=O)c1ccccc1OC ZINC000169681491 569870763 /nfs/dbraw/zinc/87/07/63/569870763.db2.gz BKKPHKKQQKZABK-VWPQPMDRSA-N 1 2 460.571 2.807 50 0 JFAALO CC[C@H](C)N(C[C@@H]1C[N@@H+](C[C@@H](O)COCc2ccco2)CCO1)C(=O)c1ccccc1OC ZINC000169681491 569870764 /nfs/dbraw/zinc/87/07/64/569870764.db2.gz BKKPHKKQQKZABK-VWPQPMDRSA-N 1 2 460.571 2.807 50 0 JFAALO COc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@]21C(=O)Nc2ccc(Br)cc21 ZINC000230188376 570046055 /nfs/dbraw/zinc/04/60/55/570046055.db2.gz CRYMVZOZQSFNLZ-FAODYONGSA-N 1 2 482.334 2.889 50 0 JFAALO COc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@]21C(=O)Nc2ccc(Br)cc21 ZINC000230188376 570046057 /nfs/dbraw/zinc/04/60/57/570046057.db2.gz CRYMVZOZQSFNLZ-FAODYONGSA-N 1 2 482.334 2.889 50 0 JFAALO COc1ccc2c(c1)CCN(C(=O)C[NH+]1CCN(CCN3C(=O)c4cccc5cccc(c54)C3=O)CC1)C2 ZINC000239807988 570052779 /nfs/dbraw/zinc/05/27/79/570052779.db2.gz KEBALTWKHVUDKK-UHFFFAOYSA-N 1 2 512.610 2.647 50 0 JFAALO COc1ccc2c(c1)CCN(C(=O)CN1CC[NH+](CCN3C(=O)c4cccc5cccc(c54)C3=O)CC1)C2 ZINC000239807988 570052781 /nfs/dbraw/zinc/05/27/81/570052781.db2.gz KEBALTWKHVUDKK-UHFFFAOYSA-N 1 2 512.610 2.647 50 0 JFAALO CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4CCC[N@@H+]4[C@]4(C(=O)Nc5ccc(Cl)cc54)[C@H]3C2=O)cc1 ZINC000245226372 570055024 /nfs/dbraw/zinc/05/50/24/570055024.db2.gz UKUSYJSWBBJTPI-OZAHESQGSA-N 1 2 479.920 2.948 50 0 JFAALO CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4CCC[N@H+]4[C@]4(C(=O)Nc5ccc(Cl)cc54)[C@H]3C2=O)cc1 ZINC000245226372 570055025 /nfs/dbraw/zinc/05/50/25/570055025.db2.gz UKUSYJSWBBJTPI-OZAHESQGSA-N 1 2 479.920 2.948 50 0 JFAALO COc1ccc(N2C(=O)[C@@H]3[C@@H]4CCC[N@@H+]4[C@]4(C(=O)Nc5ccc(Br)cc54)[C@H]3C2=O)cc1 ZINC000245313037 570063876 /nfs/dbraw/zinc/06/38/76/570063876.db2.gz ZCKINYWZIMYPQQ-LVBDUCALSA-N 1 2 482.334 2.889 50 0 JFAALO COc1ccc(N2C(=O)[C@@H]3[C@@H]4CCC[N@H+]4[C@]4(C(=O)Nc5ccc(Br)cc54)[C@H]3C2=O)cc1 ZINC000245313037 570063878 /nfs/dbraw/zinc/06/38/78/570063878.db2.gz ZCKINYWZIMYPQQ-LVBDUCALSA-N 1 2 482.334 2.889 50 0 JFAALO COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C1=O ZINC000247859785 570070226 /nfs/dbraw/zinc/07/02/26/570070226.db2.gz VWQFHLSYXDDIMQ-LUCIHVKJSA-N 1 2 465.893 2.558 50 0 JFAALO COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C1=O ZINC000247859785 570070227 /nfs/dbraw/zinc/07/02/27/570070227.db2.gz VWQFHLSYXDDIMQ-LUCIHVKJSA-N 1 2 465.893 2.558 50 0 JFAALO O=C(C[C@@]1(c2cccc(F)c2)CC(=O)N(C2CCCC2)C1=O)N1CC[NH+](Cc2cccnc2)CC1 ZINC000299763796 570174825 /nfs/dbraw/zinc/17/48/25/570174825.db2.gz DFZJRRRSUWQHEF-MHZLTWQESA-N 1 2 478.568 2.895 50 0 JFAALO COc1cccc(-n2c(O)c([C@H]3c4c(cc5c(c4OC)OCO5)CC[N@H+]3C)c(=O)[nH]c2=S)c1 ZINC000001321474 194084850 /nfs/dbraw/zinc/08/48/50/194084850.db2.gz RMEMIVLPAKLYAY-GOSISDBHSA-N 1 2 469.519 2.550 50 0 biogenic JFAALO COc1cccc(-n2c(O)c([C@H]3c4c(cc5c(c4OC)OCO5)CC[N@@H+]3C)c(=O)[nH]c2=S)c1 ZINC000001321474 194084853 /nfs/dbraw/zinc/08/48/53/194084853.db2.gz RMEMIVLPAKLYAY-GOSISDBHSA-N 1 2 469.519 2.550 50 0 biogenic JFAALO COc1c2c(cc3c1[C@H](c1c(=O)[nH]c(=S)n(-c4ccc(C)cc4)c1O)[N@H+](C)CC3)OCO2 ZINC000001322867 194085119 /nfs/dbraw/zinc/08/51/19/194085119.db2.gz QFJYIXAGLKQZRE-GOSISDBHSA-N 1 2 453.520 2.850 50 0 biogenic JFAALO COc1c2c(cc3c1[C@H](c1c(=O)[nH]c(=S)n(-c4ccc(C)cc4)c1O)[N@@H+](C)CC3)OCO2 ZINC000001322867 194085123 /nfs/dbraw/zinc/08/51/23/194085123.db2.gz QFJYIXAGLKQZRE-GOSISDBHSA-N 1 2 453.520 2.850 50 0 biogenic JFAALO CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[N@@H+](C)C3)cc1 ZINC000003006938 194202105 /nfs/dbraw/zinc/20/21/05/194202105.db2.gz DZWRAVXAXVEGJK-UHFFFAOYSA-N 1 2 484.603 2.912 50 0 JFAALO CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[N@H+](C)C3)cc1 ZINC000003006938 194202107 /nfs/dbraw/zinc/20/21/07/194202107.db2.gz DZWRAVXAXVEGJK-UHFFFAOYSA-N 1 2 484.603 2.912 50 0 JFAALO COc1ccc(N2C(=O)c3ccccc3/C(=C/NCC(C)(C)[NH+]3CCOCC3)C2=O)cc1OC ZINC000003419160 194318183 /nfs/dbraw/zinc/31/81/83/194318183.db2.gz OKWJKROKFNCXDY-PGMHBOJBSA-N 1 2 465.550 2.932 50 0 JFAALO Cc1ccccc1CS(=O)(=O)CCC(=O)NCCC[NH+]1CCN(c2ccccc2F)CC1 ZINC000004034579 194371011 /nfs/dbraw/zinc/37/10/11/194371011.db2.gz RTGQXVBORQBRTH-UHFFFAOYSA-N 1 2 461.603 2.768 50 0 JFAALO CCOC(=O)[C@H]1CCC[N@H+](CC(=O)Nc2c3cc(Br)ccc3[nH]c2C(=O)OC)C1 ZINC000004337067 194387909 /nfs/dbraw/zinc/38/79/09/194387909.db2.gz WPNVZZJYESBSJQ-LBPRGKRZSA-N 1 2 466.332 2.931 50 0 JFAALO CCOC(=O)[C@H]1CCC[N@@H+](CC(=O)Nc2c3cc(Br)ccc3[nH]c2C(=O)OC)C1 ZINC000004337067 194387910 /nfs/dbraw/zinc/38/79/10/194387910.db2.gz WPNVZZJYESBSJQ-LBPRGKRZSA-N 1 2 466.332 2.931 50 0 JFAALO CCN(CC)S(=O)(=O)c1ccc(CNC(=O)N2CCN(c3cc(C)[nH+]c(C(C)C)n3)CC2)cc1 ZINC000009862465 195002313 /nfs/dbraw/zinc/00/23/13/195002313.db2.gz DWNHFQDKQLXQNZ-UHFFFAOYSA-N 1 2 488.658 2.971 50 0 JFAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000012600907 195046031 /nfs/dbraw/zinc/04/60/31/195046031.db2.gz OHPOFIOLKNUXQQ-UHFFFAOYSA-N 1 2 495.586 2.811 50 0 JFAALO CCn1c(C[N@H+](C)Cc2ccccc2N2CCOCC2)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000012603354 195048276 /nfs/dbraw/zinc/04/82/76/195048276.db2.gz IIUOMZQTJADVFV-UHFFFAOYSA-N 1 2 471.627 2.775 50 0 JFAALO CCn1c(C[N@@H+](C)Cc2ccccc2N2CCOCC2)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000012603354 195048278 /nfs/dbraw/zinc/04/82/78/195048278.db2.gz IIUOMZQTJADVFV-UHFFFAOYSA-N 1 2 471.627 2.775 50 0 JFAALO CC(C)(CNC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1)[NH+]1CCOCC1 ZINC000012605111 195050555 /nfs/dbraw/zinc/05/05/55/195050555.db2.gz XYDRXRGXMLRFJQ-UHFFFAOYSA-N 1 2 453.511 2.606 50 0 JFAALO O=C(c1ccc(S(=O)(=O)NCc2ccco2)cc1)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000012694439 195089586 /nfs/dbraw/zinc/08/95/86/195089586.db2.gz CFYHPOUNFLFPGK-UHFFFAOYSA-N 1 2 481.574 2.651 50 0 JFAALO COc1cc(CCC2CCN(c3ccc(S(=O)(=O)N4CC[NH+](C)CC4)cn3)CC2)cc(OC)c1 ZINC000012696745 195090317 /nfs/dbraw/zinc/09/03/17/195090317.db2.gz PTEPMOFOIQZDDB-UHFFFAOYSA-N 1 2 488.654 2.884 50 0 JFAALO O=C(Cn1nc2n(c1=O)CCCCC2)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000012743369 195101709 /nfs/dbraw/zinc/10/17/09/195101709.db2.gz UDCCEMKNMQBEQO-UHFFFAOYSA-N 1 2 481.547 2.983 50 0 JFAALO O=S(=O)(c1ccccc1Cl)N1CCN(c2[nH+]cnc3c2cnn3-c2ccccc2)CC1 ZINC000012765888 195113570 /nfs/dbraw/zinc/11/35/70/195113570.db2.gz OYNDMMWDAMXSNB-UHFFFAOYSA-N 1 2 454.943 2.980 50 0 JFAALO COc1ccc(Br)cc1S(=O)(=O)NCc1ccccc1C[NH+]1CCOCC1 ZINC000012777517 195121934 /nfs/dbraw/zinc/12/19/34/195121934.db2.gz LHHATLVJNVOJFP-UHFFFAOYSA-N 1 2 455.374 2.768 50 0 JFAALO O=C1Nc2ccc(Br)cc2[C@@]12[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000012861861 195159473 /nfs/dbraw/zinc/15/94/73/195159473.db2.gz QQGOJYFENLCKKY-RQXXJAGISA-N 1 2 452.308 2.880 50 0 biogenic JFAALO O=C1Nc2ccc(Br)cc2[C@@]12[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000012861861 195159476 /nfs/dbraw/zinc/15/94/76/195159476.db2.gz QQGOJYFENLCKKY-RQXXJAGISA-N 1 2 452.308 2.880 50 0 biogenic JFAALO CN(Cc1cccc(Cl)c1)C(=O)C[N@@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000012874971 195165382 /nfs/dbraw/zinc/16/53/82/195165382.db2.gz BEHQPKMLTZUBKO-UHFFFAOYSA-N 1 2 453.967 2.834 50 0 JFAALO CN(Cc1cccc(Cl)c1)C(=O)C[N@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000012874971 195165386 /nfs/dbraw/zinc/16/53/86/195165386.db2.gz BEHQPKMLTZUBKO-UHFFFAOYSA-N 1 2 453.967 2.834 50 0 JFAALO O=C(CCCN1C(=O)NC2(CCCC2)C1=O)N1CC[NH+](Cc2cccc(C(F)(F)F)c2)CC1 ZINC000012892418 195173512 /nfs/dbraw/zinc/17/35/12/195173512.db2.gz BTFVYQSLEMILOH-UHFFFAOYSA-N 1 2 466.504 2.994 50 0 JFAALO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N(CC)CC)cc2c1=O ZINC000020682449 195204296 /nfs/dbraw/zinc/20/42/96/195204296.db2.gz DMPPHJNGYBQWNH-GOSISDBHSA-N 1 2 476.643 2.943 50 0 JFAALO CC[C@@H]1CCCC[N@H+]1CCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N(CC)CC)cc2c1=O ZINC000020682449 195204300 /nfs/dbraw/zinc/20/43/00/195204300.db2.gz DMPPHJNGYBQWNH-GOSISDBHSA-N 1 2 476.643 2.943 50 0 JFAALO O=C(c1cc(Br)ccc1-n1cnnn1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000020713841 195205990 /nfs/dbraw/zinc/20/59/90/195205990.db2.gz DLWXNRWDBIUCDO-QPJJXVBHSA-N 1 2 453.344 2.896 50 0 JFAALO Cc1c(C(=O)N2CC[NH+](Cc3ccccc3)CC2)sc2ncn(CC(=O)N3CCCCC3)c(=O)c12 ZINC000020756161 195215933 /nfs/dbraw/zinc/21/59/33/195215933.db2.gz QGNOGMSHJPXOLI-UHFFFAOYSA-N 1 2 493.633 2.737 50 0 JFAALO COc1cc(=O)n2c(c1C(=O)NCCCn1cc[nH+]c1)CCN(Cc1ccc(Cl)cc1)CC2 ZINC000020779158 195224422 /nfs/dbraw/zinc/22/44/22/195224422.db2.gz ZXWMUQFHNUHVJW-UHFFFAOYSA-N 1 2 469.973 2.585 50 0 JFAALO Cc1cccc(C(=O)Nc2nc3c(s2)C(=O)C[C@H](C(=O)NCCC[NH+]2CCOCC2)C3)c1C ZINC000020914888 195246184 /nfs/dbraw/zinc/24/61/84/195246184.db2.gz FMQXQBIWNKZRIA-QGZVFWFLSA-N 1 2 470.595 2.596 50 0 JFAALO COc1ccc(C(=O)CCC(=O)N2CCOc3ccc(C[NH+]4CCN(C(C)=O)CC4)cc3C2)cc1 ZINC000020919465 195247036 /nfs/dbraw/zinc/24/70/36/195247036.db2.gz IZTMPHJGZLJOPO-UHFFFAOYSA-N 1 2 479.577 2.743 50 0 JFAALO O=C(c1ccc(CN2c3ccnn3CCC2=O)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020938152 195253964 /nfs/dbraw/zinc/25/39/64/195253964.db2.gz AEQOKZMOXMUVFD-UHFFFAOYSA-N 1 2 473.533 2.507 50 0 JFAALO Cc1c2c(nn1-c1ccc(Cl)cc1)c(N1CCC[C@H](C(=O)NCC[NH+]3CCOCC3)C1)nnc2C ZINC000020938700 195254259 /nfs/dbraw/zinc/25/42/59/195254259.db2.gz RCHCOUFJXFHPPS-IBGZPJMESA-N 1 2 498.031 2.751 50 0 JFAALO CCOC(=O)C[C@H]1c2cc(OC)c(OC)cc2CC[N@H+]1CC(=O)Nc1ccc2c(c1)OCCO2 ZINC000020932345 195251769 /nfs/dbraw/zinc/25/17/69/195251769.db2.gz YNLUJBUDSBCCRZ-IBGZPJMESA-N 1 2 470.522 2.966 50 0 JFAALO CCOC(=O)C[C@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1CC(=O)Nc1ccc2c(c1)OCCO2 ZINC000020932345 195251771 /nfs/dbraw/zinc/25/17/71/195251771.db2.gz YNLUJBUDSBCCRZ-IBGZPJMESA-N 1 2 470.522 2.966 50 0 JFAALO COc1cc(C(=O)N2CC[NH+](Cc3cccc(Cl)c3)CC2)cc(Cl)c1OCC(N)=O ZINC000021381856 195300636 /nfs/dbraw/zinc/30/06/36/195300636.db2.gz HTPRNDDYOGGVTH-UHFFFAOYSA-N 1 2 452.338 2.824 50 0 JFAALO CC[N@H+](CCCNC(=O)c1ccc(CN2CC(=O)N3CCC[C@H]3C2=O)cc1)c1cccc(C)c1 ZINC000021527213 195305733 /nfs/dbraw/zinc/30/57/33/195305733.db2.gz MCKHOQMSHWBUMG-DEOSSOPVSA-N 1 2 462.594 2.975 50 0 JFAALO CC[N@@H+](CCCNC(=O)c1ccc(CN2CC(=O)N3CCC[C@H]3C2=O)cc1)c1cccc(C)c1 ZINC000021527213 195305735 /nfs/dbraw/zinc/30/57/35/195305735.db2.gz MCKHOQMSHWBUMG-DEOSSOPVSA-N 1 2 462.594 2.975 50 0 JFAALO Cc1ccccc1N(CC(=O)N1CC[NH+](CCOc2ccc(Cl)cc2)CC1)S(C)(=O)=O ZINC000021925923 195334074 /nfs/dbraw/zinc/33/40/74/195334074.db2.gz WLJIRJUOCZDDJB-UHFFFAOYSA-N 1 2 466.003 2.638 50 0 JFAALO CCCn1c(N)c(C(=O)C[N@H+](C)[C@H](C)c2cccc(NC(=O)c3ccccc3)c2)c(=O)[nH]c1=O ZINC000057763564 195359477 /nfs/dbraw/zinc/35/94/77/195359477.db2.gz UQPQGMNFTHREDK-MRXNPFEDSA-N 1 2 463.538 2.657 50 0 JFAALO CCCn1c(N)c(C(=O)C[N@@H+](C)[C@H](C)c2cccc(NC(=O)c3ccccc3)c2)c(=O)[nH]c1=O ZINC000057763564 195359480 /nfs/dbraw/zinc/35/94/80/195359480.db2.gz UQPQGMNFTHREDK-MRXNPFEDSA-N 1 2 463.538 2.657 50 0 JFAALO O=C(NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1)C(=O)Nc1cc(F)ccc1F ZINC000058136450 195365996 /nfs/dbraw/zinc/36/59/96/195365996.db2.gz NCSITKVNKSTVKK-QHCPKHFHSA-N 1 2 465.504 2.978 50 0 JFAALO CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)[NH+]2CCN(c3ccccc3O)CC2)ccc1C ZINC000058160438 195368604 /nfs/dbraw/zinc/36/86/04/195368604.db2.gz LAFKCEPBJVJKJM-IBGZPJMESA-N 1 2 474.627 2.880 50 0 JFAALO O=C(C[NH+]1CCN(c2ncnc3scc(-c4ccc(Cl)cc4)c32)CC1)N1CCOCC1 ZINC000058160443 195368626 /nfs/dbraw/zinc/36/86/26/195368626.db2.gz FYWNKXNAAQRMNL-UHFFFAOYSA-N 1 2 457.987 2.993 50 0 JFAALO CC[NH+]1CCN(C(=O)[C@@H](C)Sc2nc3nn(-c4ccccc4)c(=O)c-3c3n2CCCCC3)CC1 ZINC000021739188 195320882 /nfs/dbraw/zinc/32/08/82/195320882.db2.gz RSUZGBZMRKSDQF-GOSISDBHSA-N 1 2 480.638 2.905 50 0 JFAALO COc1ccccc1/C=C/C[N@@H+]1C[C@@H](n2cnnn2)C[C@H]1C(=O)NCc1ccccc1Cl ZINC000059343249 195397918 /nfs/dbraw/zinc/39/79/18/195397918.db2.gz KNYTUCOPWLKMSQ-NFCKIUOLSA-N 1 2 452.946 2.980 50 0 JFAALO COc1ccccc1/C=C/C[N@H+]1C[C@@H](n2cnnn2)C[C@H]1C(=O)NCc1ccccc1Cl ZINC000059343249 195397921 /nfs/dbraw/zinc/39/79/21/195397921.db2.gz KNYTUCOPWLKMSQ-NFCKIUOLSA-N 1 2 452.946 2.980 50 0 JFAALO CC(=O)N1CCN(c2cc(C)[nH+]c(SCc3cccc(C(=O)NC[C@H]4CCCO4)c3)n2)CC1 ZINC000096280083 130024974 /nfs/dbraw/zinc/02/49/74/130024974.db2.gz CGXPJZAJDJCZHN-OAQYLSRUSA-N 1 2 469.611 2.655 50 0 JFAALO CC(C)c1ccc(CN(CC[NH+]2CCOCC2)Cc2nc(C(=O)N3CCOCC3)co2)cc1 ZINC000036073630 519835860 /nfs/dbraw/zinc/83/58/60/519835860.db2.gz FKSOEZVQEHHHMP-UHFFFAOYSA-N 1 2 456.587 2.605 50 0 JFAALO CCC[NH+]1CCN(S(=O)(=O)c2cc(-c3nc(C)cs3)n(CC(=O)N3CCCCC3)c2)CC1 ZINC000033307707 519858964 /nfs/dbraw/zinc/85/89/64/519858964.db2.gz VBVCHSQYOUIYRU-UHFFFAOYSA-N 1 2 479.672 2.649 50 0 JFAALO CCOc1ccc(C[NH+]2CCN(CC(=O)Nc3cccc(S(=O)(=O)N(CC)CC)c3)CC2)cc1 ZINC000022787888 520971505 /nfs/dbraw/zinc/97/15/05/520971505.db2.gz GNBOIIBYADOFRX-UHFFFAOYSA-N 1 2 488.654 2.872 50 0 JFAALO CCOc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)N2CCCN(c3ccccc3)CC2)cc1 ZINC000012448743 520974821 /nfs/dbraw/zinc/97/48/21/520974821.db2.gz MPNIRCYUUZULRE-DEOSSOPVSA-N 1 2 450.583 2.515 50 0 JFAALO CCOc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)N2CCCN(c3ccccc3)CC2)cc1 ZINC000012448743 520974834 /nfs/dbraw/zinc/97/48/34/520974834.db2.gz MPNIRCYUUZULRE-DEOSSOPVSA-N 1 2 450.583 2.515 50 0 JFAALO CCN(Cc1ccc2c(c1)OCO2)C(=O)C[NH+]1CCN(CC(=O)Nc2ccccc2Cl)CC1 ZINC000022788987 521333578 /nfs/dbraw/zinc/33/35/78/521333578.db2.gz NMJONHPBYCOATC-UHFFFAOYSA-N 1 2 472.973 2.674 50 0 JFAALO CCOC(=O)c1c(C)c(CCC(=O)NCC[NH+]2CCN(c3ccccc3F)CC2)c(C)n1C ZINC000046046656 521391370 /nfs/dbraw/zinc/39/13/70/521391370.db2.gz VYWMZYKSJPSSAB-UHFFFAOYSA-N 1 2 458.578 2.829 50 0 JFAALO CCOC(=O)c1c2c(sc1NC(=O)CN1CC[NH+](CC(=O)N3CCCCC3)CC1)C[C@H](C)CC2 ZINC000022789360 521415560 /nfs/dbraw/zinc/41/55/60/521415560.db2.gz DTDMAEXJVBCQDM-GOSISDBHSA-N 1 2 490.670 2.618 50 0 JFAALO CCOC(=O)c1sc2nc(CN3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)[nH]c(=O)c2c1C ZINC000021847675 521618815 /nfs/dbraw/zinc/61/88/15/521618815.db2.gz HEXQGRRFOAAQPZ-UHFFFAOYSA-N 1 2 470.551 2.516 50 0 JFAALO COc1c2c(cc3c1[C@H](c1c(=O)[nH]c(=O)n(-c4cccc5ccccc54)c1O)[N@H+](C)CC3)OCO2 ZINC000020411719 521887982 /nfs/dbraw/zinc/88/79/82/521887982.db2.gz BDIJMHITTWIUTE-OAQYLSRUSA-N 1 2 473.485 2.699 50 0 biogenic JFAALO COc1c2c(cc3c1[C@H](c1c(=O)[nH]c(=O)n(-c4cccc5ccccc54)c1O)[N@@H+](C)CC3)OCO2 ZINC000020411719 521888007 /nfs/dbraw/zinc/88/80/07/521888007.db2.gz BDIJMHITTWIUTE-OAQYLSRUSA-N 1 2 473.485 2.699 50 0 biogenic JFAALO COc1c2c(cc3c1[C@@H](c1c(=O)[nH]c(=O)n(-c4cccc5ccccc54)c1O)[N@H+](C)CC3)OCO2 ZINC000020411722 521889989 /nfs/dbraw/zinc/88/99/89/521889989.db2.gz BDIJMHITTWIUTE-NRFANRHFSA-N 1 2 473.485 2.699 50 0 biogenic JFAALO COc1c2c(cc3c1[C@@H](c1c(=O)[nH]c(=O)n(-c4cccc5ccccc54)c1O)[N@@H+](C)CC3)OCO2 ZINC000020411722 521889996 /nfs/dbraw/zinc/88/99/96/521889996.db2.gz BDIJMHITTWIUTE-NRFANRHFSA-N 1 2 473.485 2.699 50 0 biogenic JFAALO COCCn1c(C)cc(O)c([C@@H](c2ccccc2F)[NH+]2CCN(c3ccccn3)CC2)c1=O ZINC000022697705 522065095 /nfs/dbraw/zinc/06/50/95/522065095.db2.gz WQOMXPAYOCMWCX-XMMPIXPASA-N 1 2 452.530 2.954 50 0 JFAALO COC(=O)c1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020219660 522175998 /nfs/dbraw/zinc/17/59/98/522175998.db2.gz RUDCAABJKWXMEH-QFIPXVFZSA-N 1 2 462.502 2.847 50 0 JFAALO COc1cc(C)c2[nH]c3c(c(=O)c2c1)C[N@H+](CC(=O)NCc1ccc(OC)c(OC)c1)CC3 ZINC000033278739 522232011 /nfs/dbraw/zinc/23/20/11/522232011.db2.gz AACUNYOZDHURAE-UHFFFAOYSA-N 1 2 451.523 2.537 50 0 JFAALO COc1cc(C)c2[nH]c3c(c(=O)c2c1)C[N@@H+](CC(=O)NCc1ccc(OC)c(OC)c1)CC3 ZINC000033278739 522232019 /nfs/dbraw/zinc/23/20/19/522232019.db2.gz AACUNYOZDHURAE-UHFFFAOYSA-N 1 2 451.523 2.537 50 0 JFAALO COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3c[nH]c4ccccc34)[N@H+](Cc3ccsc3)C2)nn1 ZINC000014956385 522331471 /nfs/dbraw/zinc/33/14/71/522331471.db2.gz GQRNTNYMOUXBOZ-AVRDEDQJSA-N 1 2 478.578 2.782 50 0 JFAALO COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3c[nH]c4ccccc34)[N@@H+](Cc3ccsc3)C2)nn1 ZINC000014956385 522331481 /nfs/dbraw/zinc/33/14/81/522331481.db2.gz GQRNTNYMOUXBOZ-AVRDEDQJSA-N 1 2 478.578 2.782 50 0 JFAALO COc1cc(OC)cc(N2C(=O)C[C@H]([NH+]3CCC(Nc4ccc5c(c4)OCO5)CC3)C2=O)c1 ZINC000012418283 522862460 /nfs/dbraw/zinc/86/24/60/522862460.db2.gz CBQFQKSSSTVESG-FQEVSTJZSA-N 1 2 453.495 2.641 50 0 JFAALO CCn1cc(/C=C(\NC(=O)c2ccccc2OC)C(=O)NCC[NH+]2CCOCC2)c2ccccc21 ZINC000020439026 523302488 /nfs/dbraw/zinc/30/24/88/523302488.db2.gz CVOMRQQYVIQFIU-NKFKGCMQSA-N 1 2 476.577 2.889 50 0 JFAALO CCn1cc(C[N@H+]2CCc3c(C(=O)N[C@@H](C)c4ccco4)c(OC)cc(=O)n3CC2)c(C)n1 ZINC000014881462 523376127 /nfs/dbraw/zinc/37/61/27/523376127.db2.gz HPECPBJYKYTVPQ-KRWDZBQOSA-N 1 2 453.543 2.524 50 0 JFAALO CCn1cc(C[N@@H+]2CCc3c(C(=O)N[C@@H](C)c4ccco4)c(OC)cc(=O)n3CC2)c(C)n1 ZINC000014881462 523376140 /nfs/dbraw/zinc/37/61/40/523376140.db2.gz HPECPBJYKYTVPQ-KRWDZBQOSA-N 1 2 453.543 2.524 50 0 JFAALO COCCCn1cc2c(=O)n(-c3ccccc3)nc-2c(C(=O)N2CC[NH+](Cc3ccccn3)CC2)c1 ZINC000016839176 523501955 /nfs/dbraw/zinc/50/19/55/523501955.db2.gz HAOPVGPOEUTWDY-UHFFFAOYSA-N 1 2 486.576 2.528 50 0 JFAALO C[NH+]1CCN(C(=O)c2cc(I)ccc2NC(=O)c2cccs2)CC1 ZINC000019908603 523881052 /nfs/dbraw/zinc/88/10/52/523881052.db2.gz WOUJAOPNSBRRSW-UHFFFAOYSA-N 1 2 455.321 2.993 50 0 JFAALO CCc1ccc2oc(=O)cc(C[NH+]3CCN(CC(=O)Nc4ccc5c(c4)OCCO5)CC3)c2c1 ZINC000033088043 524061570 /nfs/dbraw/zinc/06/15/70/524061570.db2.gz MOMKMLXIXFOICF-UHFFFAOYSA-N 1 2 463.534 2.883 50 0 JFAALO C[C@@H](C(=O)NC12CC3CC(CC(C3)C1)C2)[NH+]1CCN(Cc2nc3ccsc3c(=O)[nH]2)CC1 ZINC000022783320 524159843 /nfs/dbraw/zinc/15/98/43/524159843.db2.gz BOLCSTKSNZROST-KSKOPSKJSA-N 1 2 455.628 2.988 50 0 JFAALO Cc1cccc(CNc2cc(C(=O)NCCCn3cc[nH+]c3)cc(S(=O)(=O)N(C)C)c2)c1 ZINC000014743725 524440042 /nfs/dbraw/zinc/44/00/42/524440042.db2.gz ZYJVBGNYLNIHRN-UHFFFAOYSA-N 1 2 455.584 2.874 50 0 JFAALO COc1ccccc1CNC(=O)c1c(OC)cc(=O)n2c1CC[N@H+](Cc1cccc(C)n1)CC2 ZINC000014995937 524479927 /nfs/dbraw/zinc/47/99/27/524479927.db2.gz NKEVPURSAWKIOW-UHFFFAOYSA-N 1 2 462.550 2.557 50 0 JFAALO COc1ccccc1CNC(=O)c1c(OC)cc(=O)n2c1CC[N@@H+](Cc1cccc(C)n1)CC2 ZINC000014995937 524479937 /nfs/dbraw/zinc/47/99/37/524479937.db2.gz NKEVPURSAWKIOW-UHFFFAOYSA-N 1 2 462.550 2.557 50 0 JFAALO COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000016637974 524526137 /nfs/dbraw/zinc/52/61/37/524526137.db2.gz YMUQRKUVJHYKEZ-UHFFFAOYSA-N 1 2 466.563 2.878 50 0 JFAALO COc1ccc(NC(=O)N2CC[NH+]([C@H](C(=O)NCCCN3CCCC3=O)C3CCCC3)CC2)cc1 ZINC000036311007 524548843 /nfs/dbraw/zinc/54/88/43/524548843.db2.gz KQCRUSYXKJMTHV-DEOSSOPVSA-N 1 2 485.629 2.532 50 0 JFAALO COc1ccc(NC(=O)[C@@H](c2ccccc2)N2CC[NH+](CC(=O)N3CCOCC3)CC2)cc1Cl ZINC000022789583 524590949 /nfs/dbraw/zinc/59/09/49/524590949.db2.gz MOKLMRICPFGTCI-XMMPIXPASA-N 1 2 487.000 2.505 50 0 JFAALO COc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(c4cccc[nH+]4)CC3)c2)cc1 ZINC000016638639 524696660 /nfs/dbraw/zinc/69/66/60/524696660.db2.gz SLLVOVWVXZKUNO-UHFFFAOYSA-N 1 2 452.536 2.853 50 0 JFAALO C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3cccc(C[NH+]4CCOCC4)c3)cc2)C[C@@H](C)O1 ZINC000048302819 525048992 /nfs/dbraw/zinc/04/89/92/525048992.db2.gz RMRARNLXVZSWPX-RTBURBONSA-N 1 2 473.595 2.569 50 0 JFAALO COc1ccc([C@@H](NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c2[nH+]ccn2C)cc1 ZINC000016476380 525196795 /nfs/dbraw/zinc/19/67/95/525196795.db2.gz LANLFVQYDFHQAR-PGRDOPGGSA-N 1 2 486.569 2.874 50 0 JFAALO COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCC[NH+]4CCOCC4)cc3N2)cc1 ZINC000012468770 525261251 /nfs/dbraw/zinc/26/12/51/525261251.db2.gz ZDAYBSLVLDJDCY-FUHWJXTLSA-N 1 2 453.465 2.614 50 0 JFAALO COc1ccc([C@H](NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c2[nH+]ccn2C)cc1 ZINC000016476383 525368918 /nfs/dbraw/zinc/36/89/18/525368918.db2.gz LANLFVQYDFHQAR-AVRDEDQJSA-N 1 2 486.569 2.874 50 0 JFAALO Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C[NH+]3CCOCC3)c3ccccc3)CC2)cc1 ZINC000016831019 525520866 /nfs/dbraw/zinc/52/08/66/525520866.db2.gz WZANZTGHJWTAAZ-XMMPIXPASA-N 1 2 471.623 2.585 50 0 JFAALO Cc1cc2ccccc2n1CC(=O)Nc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1 ZINC000024602270 525656757 /nfs/dbraw/zinc/65/67/57/525656757.db2.gz UNEUHBYOPXTJNB-UHFFFAOYSA-N 1 2 470.595 2.589 50 0 JFAALO Cc1ccc([C@@H](C[NH+]2CCOCC2)NC(=O)c2ccc(NC(=O)CSc3nncn3C)cc2)cc1 ZINC000023935829 525756875 /nfs/dbraw/zinc/75/68/75/525756875.db2.gz YDDSBIHEIKNKCQ-JOCHJYFZSA-N 1 2 494.621 2.658 50 0 JFAALO C[C@@]1(C(=O)NC2CCCCCC2)Cn2c3ccccc3nc2C(=O)N1CCC[NH+]1CCOCC1 ZINC000021862260 525794068 /nfs/dbraw/zinc/79/40/68/525794068.db2.gz NJFGMSQDBYFXCO-SANMLTNESA-N 1 2 467.614 2.812 50 0 JFAALO Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(CC(=O)N3CCN(c4cccc[nH+]4)CC3)C2=O)cc1C ZINC000016699050 525872018 /nfs/dbraw/zinc/87/20/18/525872018.db2.gz WUAUKPVBPKKJJU-MUUNZHRXSA-N 1 2 483.572 2.843 50 0 JFAALO C[C@@H](OC[C@@H](O)C[NH+]1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1ccc(Cl)cc1 ZINC000040023679 525904237 /nfs/dbraw/zinc/90/42/37/525904237.db2.gz IBBHPIMJIOMVAY-GCJKJVERSA-N 1 2 453.004 2.926 50 0 JFAALO COc1cccc(CN(C)C(=O)C[C@@]2(c3ccccc3)CC(=O)N(CCn3cc[nH+]c3)C2=O)c1 ZINC000014984027 525908804 /nfs/dbraw/zinc/90/88/04/525908804.db2.gz KHFZWVZAFGZTMP-SANMLTNESA-N 1 2 460.534 2.637 50 0 JFAALO C[C@@H](Sc1nc2ccccc2c(=O)n1CCC[NH+]1CCOCC1)C(=O)Nc1ccc2c(c1)OCO2 ZINC000021751430 526002494 /nfs/dbraw/zinc/00/24/94/526002494.db2.gz GBSATXBVRMUWRQ-QGZVFWFLSA-N 1 2 496.589 2.967 50 0 JFAALO Cc1cnc(SCC[NH+]2CCOCC2)nc1[C@H]1CCCN(C(=O)C[C@@H]2NC(=O)c3ccccc32)C1 ZINC000014993011 526100962 /nfs/dbraw/zinc/10/09/62/526100962.db2.gz VHDMDMDPYFXKNA-UGKGYDQZSA-N 1 2 495.649 2.790 50 0 JFAALO Cc1cnc(SCC[NH+]2CCOCC2)nc1[C@@H]1CCCN(C(=O)Cc2ccc3c(c2)OCO3)C1 ZINC000014979674 526101446 /nfs/dbraw/zinc/10/14/46/526101446.db2.gz QROSLIZRYKEOIF-HXUWFJFHSA-N 1 2 484.622 2.887 50 0 JFAALO Cc1cc(C(=O)N(Cc2cc3cc4c(cc3[nH+]c2N(C)C)OCO4)C[C@@H]2CCCO2)n(C)n1 ZINC000020388855 526232878 /nfs/dbraw/zinc/23/28/78/526232878.db2.gz VURFNNCYDXMGLR-SFHVURJKSA-N 1 2 451.527 2.893 50 0 JFAALO O=C(C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)N1CC[NH+](Cc2cccs2)CC1 ZINC000022466772 526307057 /nfs/dbraw/zinc/30/70/57/526307057.db2.gz BGXVJWKHMQUPBF-UHFFFAOYSA-N 1 2 479.532 2.765 50 0 JFAALO O=C(NCCN1CC[NH+](Cc2ccccc2Cl)CC1)C(=O)Nc1ccc(Br)cc1 ZINC000020494174 526313761 /nfs/dbraw/zinc/31/37/61/526313761.db2.gz DTMGIFHRDTUDCO-UHFFFAOYSA-N 1 2 479.806 2.975 50 0 JFAALO O=C(NCC[NH+]1CCN(c2cccc(Cl)c2)CC1)c1nnc(C(=O)Nc2ccccc2)s1 ZINC000033061236 526314050 /nfs/dbraw/zinc/31/40/50/526314050.db2.gz KCLZUHRYOCAYAY-UHFFFAOYSA-N 1 2 470.986 2.996 50 0 JFAALO O=C(CN1C(=O)NC(c2ccc(F)cc2)(c2ccc(F)cc2)C1=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000016699055 526713156 /nfs/dbraw/zinc/71/31/56/526713156.db2.gz HTCOFNNCCAVWSM-UHFFFAOYSA-N 1 2 491.498 2.504 50 0 JFAALO O=C(NCc1ccccc1)c1cc(NS(=O)(=O)c2cccs2)ccc1N1CC[NH2+]CC1 ZINC000033121092 526737804 /nfs/dbraw/zinc/73/78/04/526737804.db2.gz KCBLHYQOJMKQMO-UHFFFAOYSA-N 1 2 456.593 2.889 50 0 JFAALO Cc1occc1C(=O)Nc1nc2c(s1)C(=O)C[C@H](C(=O)NCC1([NH+]3CCOCC3)CCCC1)C2 ZINC000020449408 526814740 /nfs/dbraw/zinc/81/47/40/526814740.db2.gz HOUNGEDCTIDHPD-MRXNPFEDSA-N 1 2 486.594 2.803 50 0 JFAALO O=C(NCc1nccs1)c1nn(CC2CC2)c2c1C[N@H+](Cc1cccc3c1OCO3)CC2 ZINC000014743501 526832647 /nfs/dbraw/zinc/83/26/47/526832647.db2.gz JTEIODGKSUKTEK-UHFFFAOYSA-N 1 2 451.552 2.967 50 0 JFAALO O=C(NCc1nccs1)c1nn(CC2CC2)c2c1C[N@@H+](Cc1cccc3c1OCO3)CC2 ZINC000014743501 526832652 /nfs/dbraw/zinc/83/26/52/526832652.db2.gz JTEIODGKSUKTEK-UHFFFAOYSA-N 1 2 451.552 2.967 50 0 JFAALO O=C(CNC(=S)N(CCC[NH+]1CCOCC1)Cc1cccs1)NCc1cccs1 ZINC000020107558 526874586 /nfs/dbraw/zinc/87/45/86/526874586.db2.gz MHAYKEOIOYUPGM-UHFFFAOYSA-N 1 2 452.671 2.525 50 0 JFAALO O=C(COc1ccc(N2CCN(c3cccc[nH+]3)CC2)nn1)N1CCC[C@@H](C(=O)c2cccs2)C1 ZINC000014997135 526962413 /nfs/dbraw/zinc/96/24/13/526962413.db2.gz JLGJLTDYTSPUHB-LJQANCHMSA-N 1 2 492.605 2.760 50 0 JFAALO O=c1[nH]c2ccc(S(=O)(=O)N3CC[NH+](CCOc4ccc(Cl)cc4)CC3)cc2s1 ZINC000064947245 527442706 /nfs/dbraw/zinc/44/27/06/527442706.db2.gz RERPRPPYFCSOAY-UHFFFAOYSA-N 1 2 453.973 2.628 50 0 JFAALO O=c1cc(C[NH+]2CCN(Cn3nc(C=Cc4ccccc4)[nH]c3=S)CC2)nc2sccn21 ZINC000023258026 527478610 /nfs/dbraw/zinc/47/86/10/527478610.db2.gz UBTULIJNQNPBPT-VOTSOKGWSA-N 1 2 465.608 2.956 50 0 JFAALO Cn1cnnc1SCC(=O)Nc1ccc(C(=O)N2CC[NH+](Cc3cccs3)CC2)cc1 ZINC000014083429 527528952 /nfs/dbraw/zinc/52/89/52/527528952.db2.gz KGJRVBRSKWDLOX-UHFFFAOYSA-N 1 2 456.597 2.565 50 0 JFAALO O=C(NCCCN1CCCC1=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)Nc2ccc(F)cc2)CC1 ZINC000036311027 527662615 /nfs/dbraw/zinc/66/26/15/527662615.db2.gz ADQIKLOHFHIYOZ-HSZRJFAPSA-N 1 2 473.593 2.663 50 0 JFAALO CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2c1CC[N@H+](C)C2 ZINC000008793008 554686250 /nfs/dbraw/zinc/68/62/50/554686250.db2.gz JZEXSQLNDHKHEE-UHFFFAOYSA-N 1 2 477.608 2.950 50 0 JFAALO CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2c1CC[N@@H+](C)C2 ZINC000008793008 554686252 /nfs/dbraw/zinc/68/62/52/554686252.db2.gz JZEXSQLNDHKHEE-UHFFFAOYSA-N 1 2 477.608 2.950 50 0 JFAALO CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCCCn2cc[nH+]c2)s1 ZINC000008912404 554802423 /nfs/dbraw/zinc/80/24/23/554802423.db2.gz DGSIOQVHAHGWEO-UHFFFAOYSA-N 1 2 454.599 2.777 50 0 JFAALO CC[C@@H](c1nnc(SCC(=O)N2CC(=O)NC(=O)C23CCCCC3)n1Cc1ccccc1)[NH+](C)C ZINC000008924171 554821415 /nfs/dbraw/zinc/82/14/15/554821415.db2.gz TUPKZTTXJABMNV-IBGZPJMESA-N 1 2 498.653 2.619 50 0 JFAALO CCOc1cc(C[N@H+](CC(=O)Nc2cccc(S(N)(=O)=O)c2)C2CC2)ccc1OC(F)F ZINC000008982175 554847328 /nfs/dbraw/zinc/84/73/28/554847328.db2.gz ZSXUUSNMUSFWSS-UHFFFAOYSA-N 1 2 469.510 2.937 50 0 JFAALO CCOc1cc(C[N@@H+](CC(=O)Nc2cccc(S(N)(=O)=O)c2)C2CC2)ccc1OC(F)F ZINC000008982175 554847330 /nfs/dbraw/zinc/84/73/30/554847330.db2.gz ZSXUUSNMUSFWSS-UHFFFAOYSA-N 1 2 469.510 2.937 50 0 JFAALO O=C1Nc2ccc(Br)cc2[C@@]12[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000009158652 554948351 /nfs/dbraw/zinc/94/83/51/554948351.db2.gz DFFMFVYYJCWRFH-QPXQOZNCSA-N 1 2 466.335 2.876 50 0 JFAALO O=C1Nc2ccc(Br)cc2[C@@]12[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000009158652 554948353 /nfs/dbraw/zinc/94/83/53/554948353.db2.gz DFFMFVYYJCWRFH-QPXQOZNCSA-N 1 2 466.335 2.876 50 0 JFAALO C[C@H](NC(=O)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009317690 555092803 /nfs/dbraw/zinc/09/28/03/555092803.db2.gz YSOHEJZAVVUORP-LAUBAEHRSA-N 1 2 454.552 2.821 50 0 JFAALO CN(CC(=O)N[C@H](c1[nH+]ccn1C)c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000009377770 555139510 /nfs/dbraw/zinc/13/95/10/555139510.db2.gz YZLWMDVYJZHLOW-IBGZPJMESA-N 1 2 450.923 2.739 50 0 JFAALO C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CC[N@@H+](C)C4)cc2)C1 ZINC000009391454 555154790 /nfs/dbraw/zinc/15/47/90/555154790.db2.gz DHZAFPPAOWNXBI-AWEZNQCLSA-N 1 2 476.624 2.508 50 0 JFAALO C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CC[N@H+](C)C4)cc2)C1 ZINC000009391454 555154794 /nfs/dbraw/zinc/15/47/94/555154794.db2.gz DHZAFPPAOWNXBI-AWEZNQCLSA-N 1 2 476.624 2.508 50 0 JFAALO CC[C@H](C)[N@H+](CCNC(=O)c1nn(C)c2c1CS(=O)(=O)c1ccccc1-2)Cc1ccco1 ZINC000009405590 555164627 /nfs/dbraw/zinc/16/46/27/555164627.db2.gz KUZJAHVWUWHUSU-INIZCTEOSA-N 1 2 456.568 2.998 50 0 JFAALO CC[C@H](C)[N@@H+](CCNC(=O)c1nn(C)c2c1CS(=O)(=O)c1ccccc1-2)Cc1ccco1 ZINC000009405590 555164630 /nfs/dbraw/zinc/16/46/30/555164630.db2.gz KUZJAHVWUWHUSU-INIZCTEOSA-N 1 2 456.568 2.998 50 0 JFAALO Cc1[nH+]c2ccccc2n1CCNC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1 ZINC000009466934 555243623 /nfs/dbraw/zinc/24/36/23/555243623.db2.gz ZHVRACGDUNPDAO-UHFFFAOYSA-N 1 2 455.584 2.625 50 0 JFAALO O=C(C[N@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCN(c2ccccc2Cl)CC1 ZINC000009468547 555248454 /nfs/dbraw/zinc/24/84/54/555248454.db2.gz KEEBZGUZATVREA-UHFFFAOYSA-N 1 2 495.020 2.524 50 0 JFAALO O=C(C[N@@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCN(c2ccccc2Cl)CC1 ZINC000009468547 555248457 /nfs/dbraw/zinc/24/84/57/555248457.db2.gz KEEBZGUZATVREA-UHFFFAOYSA-N 1 2 495.020 2.524 50 0 JFAALO CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)[NH+]2CCN(c3ccccn3)CC2)ccc1C ZINC000009493524 555275732 /nfs/dbraw/zinc/27/57/32/555275732.db2.gz HPIIGWKOWDACGG-IBGZPJMESA-N 1 2 459.616 2.570 50 0 JFAALO CC[NH+](CC)[C@@H](CNc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O)c1cccc(OC)c1 ZINC000009514914 555305721 /nfs/dbraw/zinc/30/57/21/555305721.db2.gz AVWVKYOUBVCNJL-FQEVSTJZSA-N 1 2 454.614 2.997 50 0 JFAALO CCOC(=O)N1CCN(C(=O)CSc2[nH+]cnc3c2cnn3-c2ccc(C)cc2C)CC1 ZINC000009517738 555310647 /nfs/dbraw/zinc/31/06/47/555310647.db2.gz BIJZZMWDDHIYGA-UHFFFAOYSA-N 1 2 454.556 2.825 50 0 JFAALO CCOC(=O)c1ccc(NC(=O)C[NH+]2CCC3(CC2)N=C(c2cccc(Cl)c2)C(=O)N3)cc1 ZINC000009526877 555320611 /nfs/dbraw/zinc/32/06/11/555320611.db2.gz KAXQQWPZOOVODX-UHFFFAOYSA-N 1 2 468.941 2.866 50 0 JFAALO O=C(CNC(=O)c1ccc2c(c1)OCO2)Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2 ZINC000009634001 555338346 /nfs/dbraw/zinc/33/83/46/555338346.db2.gz ZNDORQDRSXBZAJ-UHFFFAOYSA-N 1 2 450.520 2.799 50 0 JFAALO O=C(CNC(=O)c1ccc2c(c1)OCO2)Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2 ZINC000009634001 555338350 /nfs/dbraw/zinc/33/83/50/555338350.db2.gz ZNDORQDRSXBZAJ-UHFFFAOYSA-N 1 2 450.520 2.799 50 0 JFAALO C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)cc2)C[C@H](C)O1 ZINC000013148208 555348497 /nfs/dbraw/zinc/34/84/97/555348497.db2.gz QMHWUJUNRKGYNO-YEALQQFWSA-N 1 2 483.634 2.956 50 0 JFAALO CC[C@@H](c1nnc(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)n1Cc1ccccc1)[NH+](C)C ZINC000009661920 555366704 /nfs/dbraw/zinc/36/67/04/555366704.db2.gz PSWCHSLJYDAUPU-IBGZPJMESA-N 1 2 488.639 2.717 50 0 JFAALO C[C@@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)N2CC[NH+](C)CC2)n1-c1ccccc1 ZINC000019852396 555511490 /nfs/dbraw/zinc/51/14/90/555511490.db2.gz NSCHAQQNPQSODJ-QGZVFWFLSA-N 1 2 482.585 2.764 50 0 JFAALO O=C(OCC[NH+]1CCN(C(=O)c2cc3ccccc3oc2=O)CC1)c1cc2ccccc2oc1=O ZINC000019881736 555526977 /nfs/dbraw/zinc/52/69/77/555526977.db2.gz MZHMPUBUNRMYAN-UHFFFAOYSA-N 1 2 474.469 2.514 50 0 JFAALO CO[C@H](c1nnc(CCC(=O)N2CC[NH+](CCOc3ccccc3)CC2)o1)c1ccccc1 ZINC000013596322 555529154 /nfs/dbraw/zinc/52/91/54/555529154.db2.gz YALQSIUDAKFRFY-DEOSSOPVSA-N 1 2 450.539 2.961 50 0 JFAALO CC(C)(C)NC(=O)C[N@@H+]1CCCN(c2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)CC1 ZINC000009847330 555548296 /nfs/dbraw/zinc/54/82/96/555548296.db2.gz PTVQTJJKHHEPCB-UHFFFAOYSA-N 1 2 486.926 2.727 50 0 JFAALO CC(C)(C)NC(=O)C[N@H+]1CCCN(c2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)CC1 ZINC000009847330 555548300 /nfs/dbraw/zinc/54/83/00/555548300.db2.gz PTVQTJJKHHEPCB-UHFFFAOYSA-N 1 2 486.926 2.727 50 0 JFAALO O=CN1CCC[N@@H+](Cc2c(C(=O)N3CCc4ccccc4C3)nc3ccc(Cl)cn32)CC1 ZINC000019938857 555557181 /nfs/dbraw/zinc/55/71/81/555557181.db2.gz DKPLNVBNINNTCN-UHFFFAOYSA-N 1 2 451.958 2.850 50 0 JFAALO O=CN1CCC[N@H+](Cc2c(C(=O)N3CCc4ccccc4C3)nc3ccc(Cl)cn32)CC1 ZINC000019938857 555557183 /nfs/dbraw/zinc/55/71/83/555557183.db2.gz DKPLNVBNINNTCN-UHFFFAOYSA-N 1 2 451.958 2.850 50 0 JFAALO COCCn1c(=O)c2c(nc3n2cc(-c2ccccc2)n3-c2ccc([NH+](C)C)cc2)n(C)c1=O ZINC000013690127 555583791 /nfs/dbraw/zinc/58/37/91/555583791.db2.gz KWQAZYURLSIJNI-UHFFFAOYSA-N 1 2 458.522 2.518 50 0 JFAALO CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@@H](O)C[NH+]3CCN(CCO)CC3)cc21 ZINC000020031664 555606576 /nfs/dbraw/zinc/60/65/76/555606576.db2.gz GAOPGHYDLUUTBF-QHCPKHFHSA-N 1 2 495.620 2.774 50 0 JFAALO CCn1c(=O)c([C@@H]2[NH2+]CCc3ccccc32)c(O)nc1SCC(=O)Nc1ccc(OC)cc1 ZINC000013757786 555611283 /nfs/dbraw/zinc/61/12/83/555611283.db2.gz UAUJHVJWLGHIHV-OAQYLSRUSA-N 1 2 466.563 2.943 50 0 JFAALO O=C(Nc1ccccc1C(=O)NCC[NH+]1CCOCC1)c1cccc(I)c1 ZINC000020101659 555634103 /nfs/dbraw/zinc/63/41/03/555634103.db2.gz LMDFEBIYCFUDBT-UHFFFAOYSA-N 1 2 479.318 2.606 50 0 JFAALO CCCCCn1c(=O)[nH]c2cc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)ccc2c1=O ZINC000020116980 555654192 /nfs/dbraw/zinc/65/41/92/555654192.db2.gz CIEDGRWWCWXCMK-UHFFFAOYSA-N 1 2 478.549 2.567 50 0 JFAALO C[C@@H](NC(=O)c1cccnc1)c1nnc2n1CC[N@@H+](Cc1cc3c(cc1Cl)OCO3)CC2 ZINC000020208093 555700152 /nfs/dbraw/zinc/70/01/52/555700152.db2.gz RZEHDHNHFGJILG-CQSZACIVSA-N 1 2 454.918 2.605 50 0 JFAALO C[C@@H](NC(=O)c1cccnc1)c1nnc2n1CC[N@H+](Cc1cc3c(cc1Cl)OCO3)CC2 ZINC000020208093 555700154 /nfs/dbraw/zinc/70/01/54/555700154.db2.gz RZEHDHNHFGJILG-CQSZACIVSA-N 1 2 454.918 2.605 50 0 JFAALO CCOC(=O)C1CC[NH+](CC2=NC(=O)N[C@@H](c3ccc(OC(C)C)cc3)C2C(=O)OCC)CC1 ZINC000020214364 555709399 /nfs/dbraw/zinc/70/93/99/555709399.db2.gz BTZQNRXXILPECS-QFIPXVFZSA-N 1 2 473.570 2.920 50 0 JFAALO CCOC(=O)C1=C(C[NH+]2CCC(C(=O)OCC)CC2)NC(=O)N[C@H]1c1ccc(OC(C)C)cc1 ZINC000020214364 555709403 /nfs/dbraw/zinc/70/94/03/555709403.db2.gz BTZQNRXXILPECS-QFIPXVFZSA-N 1 2 473.570 2.920 50 0 JFAALO Cc1nc2n(n1)C(=O)C([C@H](c1ccc(Br)cc1)[NH+]1CCC(C(N)=O)CC1)S2 ZINC000020215998 555711840 /nfs/dbraw/zinc/71/18/40/555711840.db2.gz BVYGENMTGCXADY-AWEZNQCLSA-N 1 2 450.362 2.854 50 0 JFAALO Cn1cc[nH+]c1[C@@H](NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1ccc(F)cc1 ZINC000010656340 555730668 /nfs/dbraw/zinc/73/06/68/555730668.db2.gz HCSVAINGXNLNBX-AOMKIAJQSA-N 1 2 450.470 2.589 50 0 JFAALO Cc1nn(C)c(C)c1NC(=O)[C@@H](C)Sc1nnc(-c2ccc(F)cc2)n1CC[NH+]1CCOCC1 ZINC000014241941 555743405 /nfs/dbraw/zinc/74/34/05/555743405.db2.gz LLSFUHLXCYIEAG-QGZVFWFLSA-N 1 2 487.605 2.886 50 0 JFAALO C[C@@H](NC(=O)C(=O)NCc1cccnc1)[C@H](c1cccs1)[NH+]1CCN(c2ccccc2F)CC1 ZINC000020288812 555758677 /nfs/dbraw/zinc/75/86/77/555758677.db2.gz CNJPDAUJLBGSDY-WZONZLPQSA-N 1 2 481.597 2.967 50 0 JFAALO Cn1c(CCNC(=O)C(c2ccccc2)c2ccccc2)nnc1SCC[NH+]1CCOCC1 ZINC000020294187 555762556 /nfs/dbraw/zinc/76/25/56/555762556.db2.gz CNZLPNDQEZVYLQ-UHFFFAOYSA-N 1 2 465.623 2.730 50 0 JFAALO C[C@@H](c1ccc(F)cc1)N(C)C(=O)C[N@@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000011498469 555784445 /nfs/dbraw/zinc/78/44/45/555784445.db2.gz RXLNMJDUHAZJMP-KRWDZBQOSA-N 1 2 451.539 2.881 50 0 JFAALO C[C@@H](c1ccc(F)cc1)N(C)C(=O)C[N@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000011498469 555784447 /nfs/dbraw/zinc/78/44/47/555784447.db2.gz RXLNMJDUHAZJMP-KRWDZBQOSA-N 1 2 451.539 2.881 50 0 JFAALO COc1cc(OC)cc(C(=O)N[C@H](C(=O)NC2CC[NH+](CC(=O)Nc3ccccc3)CC2)C(C)C)c1 ZINC000011525858 555785687 /nfs/dbraw/zinc/78/56/87/555785687.db2.gz DOTGNRSDFFZACC-VWLOTQADSA-N 1 2 496.608 2.678 50 0 JFAALO Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)NC1CC[NH+](CC(=O)Nc2ccccc2)CC1 ZINC000011526346 555785762 /nfs/dbraw/zinc/78/57/62/555785762.db2.gz WDHDGUJFMQXGKN-UHFFFAOYSA-N 1 2 459.550 2.891 50 0 JFAALO CC1CCN(c2ccc3nnc(CCC(=O)Nc4ccc(C[NH+]5CCOCC5)cc4)n3n2)CC1 ZINC000020530496 555797574 /nfs/dbraw/zinc/79/75/74/555797574.db2.gz HTKYGXSGWCWKRO-UHFFFAOYSA-N 1 2 463.586 2.764 50 0 JFAALO COc1cccc(C[NH+]2CCN(CC(=O)Nc3sc4c(c3C(N)=O)CC[C@H](C)C4)CC2)c1 ZINC000020568837 555822312 /nfs/dbraw/zinc/82/23/12/555822312.db2.gz SAGXNVQXOPSZOG-INIZCTEOSA-N 1 2 456.612 2.737 50 0 JFAALO COCCCN1C(=O)C[C@](CC(=O)NCc2cn3c(cccc3C)[nH+]2)(c2ccccc2C)C1=O ZINC000011789372 555824194 /nfs/dbraw/zinc/82/41/94/555824194.db2.gz XLSVHSOEILFYBA-AREMUKBSSA-N 1 2 462.550 2.691 50 0 JFAALO CC[C@@H](Oc1ccccc1)C(=O)N1CC[NH+](CCNC(=O)[C@H](CC)Oc2ccccc2)CC1 ZINC000020572975 555824565 /nfs/dbraw/zinc/82/45/65/555824565.db2.gz AXQPSOSSSHBHES-BJKOFHAPSA-N 1 2 453.583 2.962 50 0 JFAALO CCS(=O)(=O)Nc1cc2nc(-c3ccccc3)n(C)c2c(C(=O)N(C)Cc2[nH]cc[nH+]2)c1 ZINC000011789961 555825226 /nfs/dbraw/zinc/82/52/26/555825226.db2.gz ROJSTNGAIVNQCZ-UHFFFAOYSA-N 1 2 452.540 2.997 50 0 JFAALO CCn1cc(C[N@@H+]2CCc3c(c(C(=O)N4CCC[C@@H](O)C4)nn3Cc3cccc(OC)c3)C2)c(C)n1 ZINC000014536878 555826071 /nfs/dbraw/zinc/82/60/71/555826071.db2.gz OKNLOUQDPXACEI-JOCHJYFZSA-N 1 2 492.624 2.620 50 0 JFAALO CCn1cc(C[N@H+]2CCc3c(c(C(=O)N4CCC[C@@H](O)C4)nn3Cc3cccc(OC)c3)C2)c(C)n1 ZINC000014536878 555826072 /nfs/dbraw/zinc/82/60/72/555826072.db2.gz OKNLOUQDPXACEI-JOCHJYFZSA-N 1 2 492.624 2.620 50 0 JFAALO CCCCc1[nH]c(CN2CC(=O)N(CC3CCOCC3)C[C@H](OCc3ccncc3)C2)c[nH+]1 ZINC000014537744 555827284 /nfs/dbraw/zinc/82/72/84/555827284.db2.gz ZNRSTQOESLCUME-HSZRJFAPSA-N 1 2 455.603 2.804 50 0 JFAALO CCCCc1[nH]cc(CN2CC(=O)N(CC3CCOCC3)C[C@H](OCc3ccncc3)C2)[nH+]1 ZINC000014537744 555827286 /nfs/dbraw/zinc/82/72/86/555827286.db2.gz ZNRSTQOESLCUME-HSZRJFAPSA-N 1 2 455.603 2.804 50 0 JFAALO COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCCc3cccc(Cl)c3)[N@H+](C/C=C/c3ccco3)C2)nn1 ZINC000011880606 555848929 /nfs/dbraw/zinc/84/89/29/555848929.db2.gz LNEWLEGLTVQLBK-JDEYSDHJSA-N 1 2 483.956 2.999 50 0 JFAALO COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCCc3cccc(Cl)c3)[N@@H+](C/C=C/c3ccco3)C2)nn1 ZINC000011880606 555848932 /nfs/dbraw/zinc/84/89/32/555848932.db2.gz LNEWLEGLTVQLBK-JDEYSDHJSA-N 1 2 483.956 2.999 50 0 JFAALO Cc1cc2ccccc2n1CCN(C)C(=O)COc1ccc(N2CCN(c3cccc[nH+]3)CC2)nn1 ZINC000011910554 555858024 /nfs/dbraw/zinc/85/80/24/555858024.db2.gz GKWPBWVOISACHM-UHFFFAOYSA-N 1 2 485.592 2.999 50 0 JFAALO Cc1[nH+]c2ccccc2n1CCNC(=O)CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000021971699 555858233 /nfs/dbraw/zinc/85/82/33/555858233.db2.gz VIEATCXDLMBHAR-UHFFFAOYSA-N 1 2 486.594 2.771 50 0 JFAALO C[C@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)[N@H+](C)Cc1nc2ccccc2s1 ZINC000015025752 555864703 /nfs/dbraw/zinc/86/47/03/555864703.db2.gz RJOYCQNKSCPMAF-QGZVFWFLSA-N 1 2 458.609 2.650 50 0 JFAALO C[C@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)[N@@H+](C)Cc1nc2ccccc2s1 ZINC000015025752 555864706 /nfs/dbraw/zinc/86/47/06/555864706.db2.gz RJOYCQNKSCPMAF-QGZVFWFLSA-N 1 2 458.609 2.650 50 0 JFAALO COc1cc(C[N@H+](CC(=O)NN2C(=O)NC3(CCCCC3)C2=O)C2CC2)ccc1OC(F)F ZINC000015036494 555865340 /nfs/dbraw/zinc/86/53/40/555865340.db2.gz PPPCERUNASZKMN-UHFFFAOYSA-N 1 2 466.485 2.547 50 0 JFAALO COc1cc(C[N@@H+](CC(=O)NN2C(=O)NC3(CCCCC3)C2=O)C2CC2)ccc1OC(F)F ZINC000015036494 555865342 /nfs/dbraw/zinc/86/53/42/555865342.db2.gz PPPCERUNASZKMN-UHFFFAOYSA-N 1 2 466.485 2.547 50 0 JFAALO COc1cc(C)c(C[NH+]2CCN(CC(=O)Nc3ccc(S(=O)(=O)C(F)F)cc3)CC2)cc1OC ZINC000022063486 555868243 /nfs/dbraw/zinc/86/82/43/555868243.db2.gz FBRYIPNWZJVHPZ-UHFFFAOYSA-N 1 2 497.564 2.765 50 0 JFAALO COc1ccccc1/C=C/C[N@@H+]1C[C@H](n2cnnn2)C[C@H]1C(=O)NCCc1ccc(F)cc1 ZINC000015068075 555868242 /nfs/dbraw/zinc/86/82/42/555868242.db2.gz WDLFNNIAGVZPMM-LWDDDRBXSA-N 1 2 450.518 2.509 50 0 JFAALO COc1ccccc1/C=C/C[N@H+]1C[C@H](n2cnnn2)C[C@H]1C(=O)NCCc1ccc(F)cc1 ZINC000015068075 555868249 /nfs/dbraw/zinc/86/82/49/555868249.db2.gz WDLFNNIAGVZPMM-LWDDDRBXSA-N 1 2 450.518 2.509 50 0 JFAALO Cc1ccc([C@H](C[NH+]2CCOCC2)NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)cc1 ZINC000022201096 555884622 /nfs/dbraw/zinc/88/46/22/555884622.db2.gz CJXAQGHQUCWAKF-SFTDATJTSA-N 1 2 477.652 2.647 50 0 JFAALO CCOC(=O)C(=O)N1CCC[N@H+](Cc2cc(=O)c(OCc3ccc(C(F)(F)F)cc3)co2)CC1 ZINC000022332925 555922556 /nfs/dbraw/zinc/92/25/56/555922556.db2.gz BYINLLORFDEAFS-UHFFFAOYSA-N 1 2 482.455 2.835 50 0 JFAALO CCOC(=O)C(=O)N1CCC[N@@H+](Cc2cc(=O)c(OCc3ccc(C(F)(F)F)cc3)co2)CC1 ZINC000022332925 555922559 /nfs/dbraw/zinc/92/25/59/555922559.db2.gz BYINLLORFDEAFS-UHFFFAOYSA-N 1 2 482.455 2.835 50 0 JFAALO CN(CC(=O)NC[C@@H](c1cccs1)[NH+]1CCOCC1)S(=O)(=O)c1ccc2ccccc2c1 ZINC000022373382 555926901 /nfs/dbraw/zinc/92/69/01/555926901.db2.gz YMVZBVQTCZHDSC-NRFANRHFSA-N 1 2 473.620 2.712 50 0 JFAALO C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)NCc3ccc(N4CCOCC4)[nH+]c3)cc2)C1 ZINC000012172680 555934063 /nfs/dbraw/zinc/93/40/63/555934063.db2.gz KAQWYFVOUYJBKZ-KDURUIRLSA-N 1 2 472.611 2.515 50 0 JFAALO O=C(C[C@@]1(c2ccccc2F)CC(=O)N(C2CCCC2)C1=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000012185409 555936756 /nfs/dbraw/zinc/93/67/56/555936756.db2.gz GDCVMRFUKSBGON-SANMLTNESA-N 1 2 464.541 2.899 50 0 JFAALO Cc1ccc2sc(N3CC[NH+](CCNC(=O)[C@@H]4COc5ccccc5O4)CC3)nc2c1C ZINC000012342242 555954898 /nfs/dbraw/zinc/95/48/98/555954898.db2.gz NGKABGFRPRTPSR-FQEVSTJZSA-N 1 2 452.580 2.991 50 0 JFAALO CC(C)CCNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000022851419 555957556 /nfs/dbraw/zinc/95/75/56/555957556.db2.gz VFEVOOCRLVLNER-QFIPXVFZSA-N 1 2 484.572 2.696 50 0 JFAALO CCc1ccc(NC(=O)CSc2nc(=O)n(CC[NH+]3CCOCC3)c3c2CCCC3)cc1 ZINC000022909063 555966380 /nfs/dbraw/zinc/96/63/80/555966380.db2.gz DVBXVODHCCUTIV-UHFFFAOYSA-N 1 2 456.612 2.748 50 0 JFAALO CN(C(=O)CN1CC[NH+](Cc2ccc3c(c2)CCO3)CC1)c1ccccc1C(=O)NCc1ccco1 ZINC000022912067 555967673 /nfs/dbraw/zinc/96/76/73/555967673.db2.gz IZORYOQSCUYODU-UHFFFAOYSA-N 1 2 488.588 2.925 50 0 JFAALO Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2)C(=O)N2CC[NH+](C)CC2)cc1 ZINC000022996825 555996669 /nfs/dbraw/zinc/99/66/69/555996669.db2.gz KBVOGKXJHRRJFW-UHFFFAOYSA-N 1 2 464.975 2.645 50 0 JFAALO O=C(NC[C@@H](c1cccc2ccccc21)[NH+]1CCOCC1)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000023107627 556008505 /nfs/dbraw/zinc/00/85/05/556008505.db2.gz XUPPELZYHLPPPA-QFIPXVFZSA-N 1 2 461.518 2.739 50 0 JFAALO O=S(=O)(NC[C@H](c1cccc2ccccc21)[NH+]1CCOCC1)c1ccc2c(c1)OCCO2 ZINC000023108209 556008965 /nfs/dbraw/zinc/00/89/65/556008965.db2.gz HWPKQHHKEGWCRI-JOCHJYFZSA-N 1 2 454.548 2.963 50 0 JFAALO Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N1CCC[N@H+](CC(=O)NC(C)(C)C)CC1 ZINC000023240902 556033343 /nfs/dbraw/zinc/03/33/43/556033343.db2.gz CGGQLVVVPTZAPE-UHFFFAOYSA-N 1 2 464.614 2.881 50 0 JFAALO Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N1CCC[N@@H+](CC(=O)NC(C)(C)C)CC1 ZINC000023240902 556033345 /nfs/dbraw/zinc/03/33/45/556033345.db2.gz CGGQLVVVPTZAPE-UHFFFAOYSA-N 1 2 464.614 2.881 50 0 JFAALO O=C(Nc1ccc2[nH]c(CCc3ccccc3)[nH+]c2c1)C1CCN(S(=O)(=O)N2CCOCC2)CC1 ZINC000015863877 556038533 /nfs/dbraw/zinc/03/85/33/556038533.db2.gz KYXTYMZNUUTMEK-UHFFFAOYSA-N 1 2 497.621 2.576 50 0 JFAALO Cn1cc[nH+]c1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccccc1 ZINC000012575067 556074967 /nfs/dbraw/zinc/07/49/67/556074967.db2.gz FPGLGCTUBSSTPW-OAQYLSRUSA-N 1 2 456.543 2.866 50 0 JFAALO COc1cc(C)c(C[NH+]2CCN(C(=O)CN3CCN(c4ccccc4F)CC3)CC2)cc1OC ZINC000012590631 556086627 /nfs/dbraw/zinc/08/66/27/556086627.db2.gz XOQVCQIUWKGXQG-UHFFFAOYSA-N 1 2 470.589 2.618 50 0 JFAALO CCn1c(C[NH+]2CCN(c3ccccc3OC)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000023749474 556087463 /nfs/dbraw/zinc/08/74/63/556087463.db2.gz BQZGBDOOSVJBMX-UHFFFAOYSA-N 1 2 457.600 2.637 50 0 JFAALO O=C(CNC(=O)c1ccc(Cl)cc1Cl)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000023805546 556088953 /nfs/dbraw/zinc/08/89/53/556088953.db2.gz KSHHCYOKQWLVDO-UHFFFAOYSA-N 1 2 450.322 2.796 50 0 JFAALO O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000023881711 556098090 /nfs/dbraw/zinc/09/80/90/556098090.db2.gz GYFDNMIQNQZOSX-UHFFFAOYSA-N 1 2 491.997 2.811 50 0 JFAALO Cn1ccnc1SCC(=O)Nc1ccc(C(=O)N[C@H](C[NH+]2CCOCC2)c2ccccc2)cc1 ZINC000023908653 556100362 /nfs/dbraw/zinc/10/03/62/556100362.db2.gz PMGHIIYYHCCWOU-JOCHJYFZSA-N 1 2 479.606 2.954 50 0 JFAALO O=C(C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)N1CC[NH+](Cc2ccncc2)CC1 ZINC000023935063 556101687 /nfs/dbraw/zinc/10/16/87/556101687.db2.gz QAJXNKFWXZZVKP-UHFFFAOYSA-N 1 2 478.618 2.980 50 0 JFAALO COc1ccc(C[NH+]2CCN(C(=O)CSc3nnc(-c4ccc5c(c4)OCO5)o3)CC2)cc1OC ZINC000023937059 556103291 /nfs/dbraw/zinc/10/32/91/556103291.db2.gz BNABYHQLNWRRDZ-UHFFFAOYSA-N 1 2 498.561 2.919 50 0 JFAALO C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)NCc2ccccc2C[NH+]2CCOCC2)C1=O ZINC000023955637 556104049 /nfs/dbraw/zinc/10/40/49/556104049.db2.gz ARKKIRTWWXBNPY-MUUNZHRXSA-N 1 2 486.572 2.755 50 0 JFAALO Fc1ccc(-c2nnc(SCc3nnnn3-c3ccccc3)n2CC[NH+]2CCOCC2)cc1 ZINC000023983563 556111331 /nfs/dbraw/zinc/11/13/31/556111331.db2.gz SPQKFPCNTCKDJC-UHFFFAOYSA-N 1 2 466.546 2.684 50 0 JFAALO COc1ccc([C@H](NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)c2[nH+]ccn2C)cc1 ZINC000024025933 556117297 /nfs/dbraw/zinc/11/72/97/556117297.db2.gz DEWFDSYJCIGGRU-XLIONFOSSA-N 1 2 474.608 2.797 50 0 JFAALO COc1cc(OC)cc([C@@H](NC(=O)c2ccc3c(c2)nc2n(c3=O)CCC2)c2[nH+]ccn2C)c1 ZINC000024023947 556117326 /nfs/dbraw/zinc/11/73/26/556117326.db2.gz MSCIBFIJHDVLID-JOCHJYFZSA-N 1 2 459.506 2.613 50 0 JFAALO COc1cc(OC)cc([C@@H](NC(=O)CCCc2nc3ccccc3c(=O)[nH]2)c2[nH+]ccn2C)c1 ZINC000024024410 556117343 /nfs/dbraw/zinc/11/73/43/556117343.db2.gz ZIUULUVHRLJHPT-HSZRJFAPSA-N 1 2 461.522 2.902 50 0 JFAALO CNC(=O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CC[NH+](Cc4ccccc4)CC3)c2)c1 ZINC000024039430 556117651 /nfs/dbraw/zinc/11/76/51/556117651.db2.gz DYPXYPAYLOQGQK-UHFFFAOYSA-N 1 2 492.601 2.805 50 0 JFAALO COCCN1C(=O)C(c2c(C)[nH]n(-c3ccc(Cl)c(Cl)c3)c2=O)=C([n+]2ccccc2)C1=O ZINC000016570935 556143422 /nfs/dbraw/zinc/14/34/22/556143422.db2.gz BCURJHFJQLREIZ-UHFFFAOYSA-O 1 2 474.324 2.864 50 0 JFAALO CCc1ccc[n+](C2=C(c3c(C)[nH]n(-c4ccccc4)c3=O)C(=O)N(C[C@H]3CCCO3)C2=O)c1 ZINC000016571151 556143776 /nfs/dbraw/zinc/14/37/76/556143776.db2.gz BEVCDMXDFBKIGN-HXUWFJFHSA-O 1 2 459.526 2.652 50 0 JFAALO O=C(c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)N1CC[NH+](Cc2ccsc2)CC1 ZINC000024714999 556146501 /nfs/dbraw/zinc/14/65/01/556146501.db2.gz XLIKYSFZVYNBAP-UHFFFAOYSA-N 1 2 497.602 2.677 50 0 JFAALO COc1ccc(OCC[NH+]2CCN(C(=O)CCc3c(C)[nH]n(-c4ccc(F)cc4)c3=O)CC2)cc1 ZINC000012980122 556173313 /nfs/dbraw/zinc/17/33/13/556173313.db2.gz QDDBMUKHRTYIGF-UHFFFAOYSA-N 1 2 482.556 2.778 50 0 JFAALO C[C@@H](C(=O)NC12CC3CC(CC(C3)C1)C2)[NH+]1CCC(NS(=O)(=O)c2cccs2)CC1 ZINC000012984789 556178334 /nfs/dbraw/zinc/17/83/34/556178334.db2.gz FHFZTNHTCCFDCW-BZSISCHUSA-N 1 2 451.658 2.964 50 0 JFAALO COC(=O)c1ccc2c(c1)[nH]c(=S)n(CCC[NH+]1CCN(c3ccc(F)cc3)CC1)c2=O ZINC000016942362 556180922 /nfs/dbraw/zinc/18/09/22/556180922.db2.gz VSUNRALPEAWLOF-UHFFFAOYSA-N 1 2 456.543 2.823 50 0 JFAALO COc1ccc(-c2nnn(C3CC[NH+]([C@@H]4CC(=O)N(c5ccccc5Cl)C4=O)CC3)n2)cc1OC ZINC000025174552 556202363 /nfs/dbraw/zinc/20/23/63/556202363.db2.gz JHBCYPXPFONMBK-LJQANCHMSA-N 1 2 496.955 2.980 50 0 JFAALO COc1ccc(C[NH+]2CCN(C(=O)CCNC(=O)c3ccc(Br)cc3)CC2)cc1OC ZINC000025202073 556205177 /nfs/dbraw/zinc/20/51/77/556205177.db2.gz UVUKHUVOSOGBEB-UHFFFAOYSA-N 1 2 490.398 2.931 50 0 JFAALO CCOc1ccc(S(=O)(=O)N2CCN(c3[nH+]cnc4c3cnn4-c3ccc(F)cc3)CC2)cc1 ZINC000013016538 556208630 /nfs/dbraw/zinc/20/86/30/556208630.db2.gz FUUJJGMCEWHHAO-UHFFFAOYSA-N 1 2 482.541 2.864 50 0 JFAALO C[C@]1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)Nc2ccc(C[NH+]3CCOCC3)cc2)C1=O ZINC000025431289 556215276 /nfs/dbraw/zinc/21/52/76/556215276.db2.gz BIJNHAUGXRHYML-XMMPIXPASA-N 1 2 488.491 2.526 50 0 JFAALO O=C(NCCCc1ccccc1)C(=O)NC[C@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000017178811 556233356 /nfs/dbraw/zinc/23/33/56/556233356.db2.gz KMSZMHDJGBHEIY-AREMUKBSSA-N 1 2 471.605 2.810 50 0 JFAALO CCn1c(=O)c(C(=O)C[N@@H+](Cc2cccs2)C[C@H]2CCCO2)c(N)n(Cc2ccccc2)c1=O ZINC000017307919 556255641 /nfs/dbraw/zinc/25/56/41/556255641.db2.gz SCGRWTYATOAPOX-LJQANCHMSA-N 1 2 482.606 2.586 50 0 JFAALO CCn1c(=O)c(C(=O)C[N@H+](Cc2cccs2)C[C@H]2CCCO2)c(N)n(Cc2ccccc2)c1=O ZINC000017307919 556255644 /nfs/dbraw/zinc/25/56/44/556255644.db2.gz SCGRWTYATOAPOX-LJQANCHMSA-N 1 2 482.606 2.586 50 0 JFAALO COc1ccc(OC)c(S(=O)(=O)N2CC[NH+](C[C@@H](O)CO[C@H](C)c3ccc(Cl)cc3)CC2)c1 ZINC000026714449 556260224 /nfs/dbraw/zinc/26/02/24/556260224.db2.gz FTXNFKQEWJKOSJ-YLJYHZDGSA-N 1 2 499.029 2.802 50 0 JFAALO CC[NH+]1CCN(C(=O)[C@@H](C)OC(=O)c2cccc(S(=O)(=O)Nc3cccc(Cl)c3)c2)CC1 ZINC000013070402 556267769 /nfs/dbraw/zinc/26/77/69/556267769.db2.gz WSSZBCSKGRSEGK-MRXNPFEDSA-N 1 2 479.986 2.850 50 0 JFAALO CCCn1c2ccccc2n(CCC(=O)Nc2ccc(S(=O)(=O)N3CC[NH+](CC)CC3)cc2)c1=O ZINC000027440159 556278324 /nfs/dbraw/zinc/27/83/24/556278324.db2.gz JCKABKNPJCHJCG-UHFFFAOYSA-N 1 2 499.637 2.568 50 0 JFAALO CCOc1cc(C(=O)N[C@H](C)c2ccc(-n3cc[nH+]c3)cc2)ccc1OCC(=O)N1CCOCC1 ZINC000018047695 556280223 /nfs/dbraw/zinc/28/02/23/556280223.db2.gz RAADQHVHAGEIGZ-LJQANCHMSA-N 1 2 478.549 3.000 50 0 JFAALO O=C([C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000018240641 556314455 /nfs/dbraw/zinc/31/44/55/556314455.db2.gz TZFPIZAJDVZTHV-QFIPXVFZSA-N 1 2 450.564 2.737 50 0 JFAALO C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[N@H+](C)C[C@@H]1COc2ccccc2O1 ZINC000013119825 556331936 /nfs/dbraw/zinc/33/19/36/556331936.db2.gz FIWCJILRYLOFEE-PKOBYXMFSA-N 1 2 459.568 2.570 50 0 JFAALO C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[N@@H+](C)C[C@@H]1COc2ccccc2O1 ZINC000013119825 556331939 /nfs/dbraw/zinc/33/19/39/556331939.db2.gz FIWCJILRYLOFEE-PKOBYXMFSA-N 1 2 459.568 2.570 50 0 JFAALO CCOC(=O)C1=C(CN2CC[NH+](Cc3ccccn3)CC2)N(CC)C(=O)N[C@H]1c1ccccc1 ZINC000028631951 556338230 /nfs/dbraw/zinc/33/82/30/556338230.db2.gz IGXDMGRVLGWGSQ-DEOSSOPVSA-N 1 2 463.582 2.803 50 0 JFAALO CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@@H+]2CCC[C@@H]2c2ccc(OC)cc2OC)C1=O ZINC000028726201 556340655 /nfs/dbraw/zinc/34/06/55/556340655.db2.gz GWYSRCTZTZGSET-CJFMBICVSA-N 1 2 466.538 2.729 50 0 JFAALO CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@H+]2CCC[C@@H]2c2ccc(OC)cc2OC)C1=O ZINC000028726201 556340659 /nfs/dbraw/zinc/34/06/59/556340659.db2.gz GWYSRCTZTZGSET-CJFMBICVSA-N 1 2 466.538 2.729 50 0 JFAALO COc1cc(OC)cc([C@H](NC(=O)CCNS(=O)(=O)c2ccc(C)c(C)c2)c2[nH+]ccn2C)c1 ZINC000029130041 556347388 /nfs/dbraw/zinc/34/73/88/556347388.db2.gz CJJOLYXKSLNFNX-QHCPKHFHSA-N 1 2 486.594 2.628 50 0 JFAALO CS(=O)(=O)Nc1cccc(C(=O)N2CC[NH+](Cc3ccc(OC(F)(F)F)cc3)CC2)c1 ZINC000029286015 556350146 /nfs/dbraw/zinc/35/01/46/556350146.db2.gz GYBZSFNOQMQGTM-UHFFFAOYSA-N 1 2 457.474 2.915 50 0 JFAALO Cc1cccc(-c2nnc(SCC(=O)NC[C@@H]3C[N@H+](Cc4ccccc4)CCO3)n2C)c1 ZINC000029830473 556358341 /nfs/dbraw/zinc/35/83/41/556358341.db2.gz XUOYQDAUSSDCRW-OAQYLSRUSA-N 1 2 451.596 2.900 50 0 JFAALO Cc1cccc(-c2nnc(SCC(=O)NC[C@@H]3C[N@@H+](Cc4ccccc4)CCO3)n2C)c1 ZINC000029830473 556358347 /nfs/dbraw/zinc/35/83/47/556358347.db2.gz XUOYQDAUSSDCRW-OAQYLSRUSA-N 1 2 451.596 2.900 50 0 JFAALO COc1ccccc1-c1ccnc(-n2ncc(C(=O)NCC[NH+]3CCOCC3)c2-c2ccco2)n1 ZINC000019812386 556382487 /nfs/dbraw/zinc/38/24/87/556382487.db2.gz DEZZHPMNZJDLQE-UHFFFAOYSA-N 1 2 474.521 2.660 50 0 JFAALO COc1ccc(OCC[NH+]2CCN(C(=O)C[C@@H](NC(N)=O)c3ccc(Cl)cc3)CC2)cc1 ZINC000032497299 556436730 /nfs/dbraw/zinc/43/67/30/556436730.db2.gz QYHQKKLRTRMXJC-OAQYLSRUSA-N 1 2 460.962 2.671 50 0 JFAALO CC[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)[C@]34CCC(=O)N3c3ccccc3S4)cc2)CC1 ZINC000032845066 556509170 /nfs/dbraw/zinc/50/91/70/556509170.db2.gz NEHZAKMYILNCCP-HSZRJFAPSA-N 1 2 486.619 2.580 50 0 JFAALO Cc1nc2c(C(N)=O)ncn2c(C)c1CCC(=O)N1CC[NH+](Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000032863703 556515259 /nfs/dbraw/zinc/51/52/59/556515259.db2.gz UGHARUIGXAPRHH-UHFFFAOYSA-N 1 2 488.514 2.741 50 0 JFAALO C[NH+]1CCN(S(=O)(=O)c2ccc(SCCC(=O)Nc3cccc(Cl)c3)nc2)CC1 ZINC000032871195 556518298 /nfs/dbraw/zinc/51/82/98/556518298.db2.gz OLUBIASYWBLNNF-UHFFFAOYSA-N 1 2 455.005 2.792 50 0 JFAALO NC(=O)[C@@H](Sc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cn1)c1ccccc1 ZINC000032882448 556521691 /nfs/dbraw/zinc/52/16/91/556521691.db2.gz DUHXJMGXMFAEEZ-QHCPKHFHSA-N 1 2 482.631 2.907 50 0 JFAALO CCOC(=O)c1sc(NC(=O)C[NH+]2CCC(C(=O)N3C[C@H](C)O[C@@H](C)C3)CC2)cc1C ZINC000032927204 556544650 /nfs/dbraw/zinc/54/46/50/556544650.db2.gz BSIYRLKKMDPGCE-HOTGVXAUSA-N 1 2 451.589 2.520 50 0 JFAALO CC(C)(C)OC(=O)N1CC[NH+](CCCNC(=O)c2ccc(CS(=O)(=O)c3ccccc3)o2)CC1 ZINC000032937116 556552219 /nfs/dbraw/zinc/55/22/19/556552219.db2.gz VFNAHVPRVDTMSU-UHFFFAOYSA-N 1 2 491.610 2.926 50 0 JFAALO Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)c(C)c1N(C)S(=O)(=O)c1ccc(Cl)cc1 ZINC000035305287 563119981 /nfs/dbraw/zinc/11/99/81/563119981.db2.gz RXVXNNJBPJMSKS-UHFFFAOYSA-N 1 2 472.032 2.718 50 0 JFAALO Cc1noc(/C=C/[NH+](C)C)c1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(F)cc2F)C1 ZINC000049693971 563203149 /nfs/dbraw/zinc/20/31/49/563203149.db2.gz JLHRFHSVPQZULY-QSYFUGGGSA-N 1 2 454.499 2.833 50 0 JFAALO O=C(NCCc1ccccc1)C(=O)NC[C@H](c1cccnc1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000056896263 563206264 /nfs/dbraw/zinc/20/62/64/563206264.db2.gz SSEVCSKBBSCXJL-RUZDIDTESA-N 1 2 475.568 2.559 50 0 JFAALO O=C(NCCc1c[nH]c2ccccc12)C(=O)NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000059909815 563209372 /nfs/dbraw/zinc/20/93/72/563209372.db2.gz KIUFIJKPJLGAMH-MHZLTWQESA-N 1 2 496.615 2.901 50 0 JFAALO CCOc1ccc(NC(=O)C[NH+]2CCN(c3ccccc3C)CC2)cc1S(=O)(=O)N1CCCC1 ZINC000061695594 563209559 /nfs/dbraw/zinc/20/95/59/563209559.db2.gz AYAOWLPHWMGEPX-UHFFFAOYSA-N 1 2 486.638 2.939 50 0 JFAALO O=C(NCc1ccc(F)cc1)C(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccccc2)CC1 ZINC000056945191 569592618 /nfs/dbraw/zinc/59/26/18/569592618.db2.gz XTXJGHKGDGYBLP-QFIPXVFZSA-N 1 2 450.514 2.715 50 0 JFAALO CCCCCn1c(N2CC[NH+](Cc3c(F)cccc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000056952432 569593236 /nfs/dbraw/zinc/59/32/36/569593236.db2.gz KRRQUFKKZXAJLS-UHFFFAOYSA-N 1 2 462.957 2.728 50 0 JFAALO Cc1ccc(C)c(Cn2c(N3CC[NH+](Cc4ccccc4F)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1 ZINC000056952682 569593439 /nfs/dbraw/zinc/59/34/39/569593439.db2.gz QRPKGQBIILZFOW-UHFFFAOYSA-N 1 2 476.556 2.550 50 0 JFAALO Cn1c2nc(N3CC[NH+](Cc4cccc(Cl)c4)CC3)n(Cc3ccc(F)cc3)c2c(=O)[nH]c1=O ZINC000056952730 569593460 /nfs/dbraw/zinc/59/34/60/569593460.db2.gz MCRVXWLBUNDODC-UHFFFAOYSA-N 1 2 482.947 2.586 50 0 JFAALO COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)C[NH+]1CCN(c2ccccc2)CC1 ZINC000057054067 569594116 /nfs/dbraw/zinc/59/41/16/569594116.db2.gz NPNUWNULZXILRA-UHFFFAOYSA-N 1 2 452.511 2.732 50 0 JFAALO C[C@H]1c2cc3c(cc2C2(CCCC2)C[N@H+]1CC(=O)Nc1ccc(S(N)(=O)=O)cc1)OCCO3 ZINC000008709152 569595352 /nfs/dbraw/zinc/59/53/52/569595352.db2.gz LBFWIAQNTMBMRE-INIZCTEOSA-N 1 2 471.579 2.932 50 0 JFAALO C[C@H]1c2cc3c(cc2C2(CCCC2)C[N@@H+]1CC(=O)Nc1ccc(S(N)(=O)=O)cc1)OCCO3 ZINC000008709152 569595354 /nfs/dbraw/zinc/59/53/54/569595354.db2.gz LBFWIAQNTMBMRE-INIZCTEOSA-N 1 2 471.579 2.932 50 0 JFAALO CCOc1ccccc1N1CC[NH+](CC2=NC(=O)N[C@H](c3ccc(OC)cc3)C2C(=O)OC)CC1 ZINC000057414854 569600152 /nfs/dbraw/zinc/60/01/52/569600152.db2.gz PCTUDCFAAAGMPF-XMMPIXPASA-N 1 2 480.565 2.697 50 0 JFAALO CCOC(=O)C1C(C[NH+]2CCN(c3ccc(C)cc3)CC2)=NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000057414884 569600404 /nfs/dbraw/zinc/60/04/04/569600404.db2.gz VBDHDKBOIVBROM-XMMPIXPASA-N 1 2 464.566 2.997 50 0 JFAALO COC(=O)C1C(C[NH+]2CCN(c3cccc(OC)c3)CC2)=NC(=O)N[C@@H]1c1cccc(Cl)c1 ZINC000057415092 569600425 /nfs/dbraw/zinc/60/04/25/569600425.db2.gz GYBNERMLSAOXQY-JOCHJYFZSA-N 1 2 470.957 2.952 50 0 JFAALO CC(C)(C)c1ccc(S(=O)(=O)N2CCC(C(=O)NCC(C)(C)[NH+]3CCOCC3)CC2)cc1 ZINC000032971763 569603901 /nfs/dbraw/zinc/60/39/01/569603901.db2.gz JIQHHOZPBUXDJV-UHFFFAOYSA-N 1 2 465.660 2.612 50 0 JFAALO Cc1ccc(NC(=O)c2nnc(SCC(=O)N3CCN(c4cccc[nH+]4)CC3)s2)cc1 ZINC000033011744 569617127 /nfs/dbraw/zinc/61/71/27/569617127.db2.gz CAJUYBPNJYNQMA-UHFFFAOYSA-N 1 2 454.581 2.935 50 0 JFAALO Cc1cccc(-c2nc3sc(N(C)CC(=O)NCC[NH+]4CCOCC4)nn3c2NC(C)(C)C)c1 ZINC000064703689 569624481 /nfs/dbraw/zinc/62/44/81/569624481.db2.gz WTSGQWRRKVYHPD-UHFFFAOYSA-N 1 2 485.658 2.861 50 0 JFAALO O=C(NCc1cccc(F)c1)c1coc(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)n1 ZINC000034684359 569644900 /nfs/dbraw/zinc/64/49/00/569644900.db2.gz OSPVRZYEGOQUFA-UHFFFAOYSA-N 1 2 452.486 2.790 50 0 JFAALO O=C(c1ccccc1F)N(CC[NH+]1CCOCC1)C[C@H]1CN(Cc2c(F)cccc2F)CCO1 ZINC000034691892 569646304 /nfs/dbraw/zinc/64/63/04/569646304.db2.gz KVANIZOGXZYNRA-LJQANCHMSA-N 1 2 477.527 2.779 50 0 JFAALO O=C(CC1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000065061998 569655657 /nfs/dbraw/zinc/65/56/57/569655657.db2.gz DIZUJPZCGAADAC-UHFFFAOYSA-N 1 2 469.032 2.936 50 0 JFAALO COc1ccc(-c2nnc(CCC(=O)N3CC[NH+](Cc4ccccc4)CC3)c(=O)[nH]2)cc1OC ZINC000034766081 569658386 /nfs/dbraw/zinc/65/83/86/569658386.db2.gz WVLMIEXZEMLUDL-UHFFFAOYSA-N 1 2 463.538 2.538 50 0 JFAALO O=C(CC[C@H]1CCCN(c2cc(NC3CC3)[nH+]cn2)C1)N1CCCN(c2ncccn2)CC1 ZINC000065245351 569669875 /nfs/dbraw/zinc/66/98/75/569669875.db2.gz OTPHSHYQQYCDPL-LJQANCHMSA-N 1 2 450.591 2.576 50 0 JFAALO O=C(CC[C@H]1CCCN(c2cc(NC3CC3)nc[nH+]2)C1)N1CCCN(c2ncccn2)CC1 ZINC000065245351 569669877 /nfs/dbraw/zinc/66/98/77/569669877.db2.gz OTPHSHYQQYCDPL-LJQANCHMSA-N 1 2 450.591 2.576 50 0 JFAALO Cc1ccc(-c2noc(C(=O)N3CCCCC3)n2)cc1S(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000065318953 569673484 /nfs/dbraw/zinc/67/34/84/569673484.db2.gz ICCCTWMXSUTING-UHFFFAOYSA-N 1 2 496.593 2.577 50 0 JFAALO CCOc1cc([C@@H]2NC(=O)N=C(C[NH+]3CCN(c4cccc(C)c4)CC3)C2C(=O)OC)ccc1O ZINC000067285699 569683534 /nfs/dbraw/zinc/68/35/34/569683534.db2.gz OGRMMIVYNHVRMI-DEOSSOPVSA-N 1 2 480.565 2.703 50 0 JFAALO CCOC(=O)C1C(C[N@H+]2CCC[C@@H](C(=O)OCC)C2)=NC(=O)N[C@H]1c1cccc(Br)c1 ZINC000067286168 569683716 /nfs/dbraw/zinc/68/37/16/569683716.db2.gz BOBVNJRGZDPLJE-BEFAXECRSA-N 1 2 494.386 2.895 50 0 JFAALO CCOC(=O)C1C(C[N@@H+]2CCC[C@@H](C(=O)OCC)C2)=NC(=O)N[C@H]1c1cccc(Br)c1 ZINC000067286168 569683717 /nfs/dbraw/zinc/68/37/17/569683717.db2.gz BOBVNJRGZDPLJE-BEFAXECRSA-N 1 2 494.386 2.895 50 0 JFAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1cccc(Br)c1 ZINC000067286168 569683718 /nfs/dbraw/zinc/68/37/18/569683718.db2.gz BOBVNJRGZDPLJE-BEFAXECRSA-N 1 2 494.386 2.895 50 0 JFAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1cccc(Br)c1 ZINC000067286168 569683719 /nfs/dbraw/zinc/68/37/19/569683719.db2.gz BOBVNJRGZDPLJE-BEFAXECRSA-N 1 2 494.386 2.895 50 0 JFAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1ccc(OCC)c(OC)c1 ZINC000067286701 569684068 /nfs/dbraw/zinc/68/40/68/569684068.db2.gz YFOINETTYTXGJA-HTAPYJJXSA-N 1 2 489.569 2.540 50 0 JFAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1ccc(OCC)c(OC)c1 ZINC000067286701 569684069 /nfs/dbraw/zinc/68/40/69/569684069.db2.gz YFOINETTYTXGJA-HTAPYJJXSA-N 1 2 489.569 2.540 50 0 JFAALO CCOC(=O)C1C(C[N@H+]2CCC[C@H](C(=O)OCC)C2)=NC(=O)N[C@@H]1c1ccc(OCC)c(OC)c1 ZINC000067286701 569684070 /nfs/dbraw/zinc/68/40/70/569684070.db2.gz YFOINETTYTXGJA-HTAPYJJXSA-N 1 2 489.569 2.540 50 0 JFAALO CCOC(=O)C1C(C[N@@H+]2CCC[C@H](C(=O)OCC)C2)=NC(=O)N[C@@H]1c1ccc(OCC)c(OC)c1 ZINC000067286701 569684071 /nfs/dbraw/zinc/68/40/71/569684071.db2.gz YFOINETTYTXGJA-HTAPYJJXSA-N 1 2 489.569 2.540 50 0 JFAALO CCOC(=O)C1CC[NH+](CC2=NC(=O)N[C@H](c3ccc(OCC)cc3)C2C(=O)OCC)CC1 ZINC000067287666 569684704 /nfs/dbraw/zinc/68/47/04/569684704.db2.gz WGAGABKCUXQCEW-OAQYLSRUSA-N 1 2 459.543 2.532 50 0 JFAALO CCOC(=O)C1=C(C[NH+]2CCC(C(=O)OCC)CC2)NC(=O)N[C@@H]1c1ccc(OCC)cc1 ZINC000067287666 569684705 /nfs/dbraw/zinc/68/47/05/569684705.db2.gz WGAGABKCUXQCEW-OAQYLSRUSA-N 1 2 459.543 2.532 50 0 JFAALO C[NH+]1CCN(S(=O)(=O)Cc2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2)CC1 ZINC000067612909 569688733 /nfs/dbraw/zinc/68/87/33/569688733.db2.gz HTHLGRZZHLCDRZ-UHFFFAOYSA-N 1 2 455.624 2.859 50 0 JFAALO COC(=O)C1C(C[NH+]2CCN(c3cc(C)ccc3C)CC2)=NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 ZINC000067689561 569689599 /nfs/dbraw/zinc/68/95/99/569689599.db2.gz CTFUTEWNHWXDHM-RUZDIDTESA-N 1 2 494.592 2.924 50 0 JFAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@H+](CC(=O)N1CCN(c3ncccn3)CC1)CC2 ZINC000035400145 569690572 /nfs/dbraw/zinc/69/05/72/569690572.db2.gz QZBDJPQMWBVVCB-DEOSSOPVSA-N 1 2 479.606 2.852 50 0 JFAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@@H+](CC(=O)N1CCN(c3ncccn3)CC1)CC2 ZINC000035400145 569690573 /nfs/dbraw/zinc/69/05/73/569690573.db2.gz QZBDJPQMWBVVCB-DEOSSOPVSA-N 1 2 479.606 2.852 50 0 JFAALO COc1ccc(NC(=O)C[NH+]2CCC3(CC2)N=C(c2ccc(C)c(C)c2)C(=O)N3)c(OC)c1 ZINC000035430814 569695156 /nfs/dbraw/zinc/69/51/56/569695156.db2.gz VYBIFYMOCHMINE-UHFFFAOYSA-N 1 2 450.539 2.670 50 0 JFAALO Cc1c2c(nn1-c1ccccc1)c(C)nn([C@H](C)C(=O)N1CCN(c3cccc[nH+]3)CC1)c2=O ZINC000035509544 569697838 /nfs/dbraw/zinc/69/78/38/569697838.db2.gz RKJYWTUEBKFEPR-LJQANCHMSA-N 1 2 457.538 2.504 50 0 JFAALO COc1cc(Nc2nc(C(=O)NCC[NH+]3CCOCC3)cc3occc32)cc(OC)c1OC ZINC000085651351 569713223 /nfs/dbraw/zinc/71/32/23/569713223.db2.gz XCKGDFQIORXFOD-UHFFFAOYSA-N 1 2 456.499 2.659 50 0 JFAALO Cc1cccc(C)c1NC(=O)CN1CC[NH+](CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)CC1 ZINC000095956099 569731583 /nfs/dbraw/zinc/73/15/83/569731583.db2.gz HELHMQCRZHRXDC-HSZRJFAPSA-N 1 2 492.620 2.994 50 0 JFAALO Cn1nccc1[C@H](CC(=O)N1CC[NH+](C)CC1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096113903 569733029 /nfs/dbraw/zinc/73/30/29/569733029.db2.gz PAUFGPQXWQNTGF-SFHVURJKSA-N 1 2 488.544 2.901 50 0 biogenic JFAALO CC(=O)N(CC[NH+]1CCOCC1)CC(=O)N1N=C(c2ccc(F)cc2)C[C@@H]1c1ccccc1 ZINC000035947173 569734156 /nfs/dbraw/zinc/73/41/56/569734156.db2.gz DHOZFFTWGOQDHJ-XMMPIXPASA-N 1 2 452.530 2.684 50 0 JFAALO COC(=O)C[C@H](c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1)c1c2[nH]s[nH+]c-2ccc1=O ZINC000096224066 569739943 /nfs/dbraw/zinc/73/99/43/569739943.db2.gz OZJMIUJSVOTAIG-CYBMUJFWSA-N 1 2 459.505 2.999 50 0 JFAALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ncc(Cc4ccccc4)s3)c2)CC1 ZINC000035973988 569740028 /nfs/dbraw/zinc/74/00/28/569740028.db2.gz CZEPXPIQNPRZDX-UHFFFAOYSA-N 1 2 456.593 2.922 50 0 JFAALO C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)C[N@@H+](Cc2cccs2)C[C@@H]2CCCO2)C1=O ZINC000096908360 569743615 /nfs/dbraw/zinc/74/36/15/569743615.db2.gz MFTNZZOCCGSZIT-YADARESESA-N 1 2 470.595 2.704 50 0 JFAALO C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)C[N@H+](Cc2cccs2)C[C@@H]2CCCO2)C1=O ZINC000096908360 569743616 /nfs/dbraw/zinc/74/36/16/569743616.db2.gz MFTNZZOCCGSZIT-YADARESESA-N 1 2 470.595 2.704 50 0 JFAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)C3CCC3)CC2)N(C)C(=O)N[C@@H]1c1ccccc1OC ZINC000035991914 569744651 /nfs/dbraw/zinc/74/46/51/569744651.db2.gz XQDRFBDQVLRDPY-HSZRJFAPSA-N 1 2 484.597 2.543 50 0 JFAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)C3CCC3)CC2)N(C)C(=O)N[C@@H]1c1ccccc1OC ZINC000035991914 569744652 /nfs/dbraw/zinc/74/46/52/569744652.db2.gz XQDRFBDQVLRDPY-HSZRJFAPSA-N 1 2 484.597 2.543 50 0 JFAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)CC)CC2)N(C)C(=O)N[C@H]1c1ccccc1Cl ZINC000035992778 569745062 /nfs/dbraw/zinc/74/50/62/569745062.db2.gz IHSDVDPCNBXUJM-NRFANRHFSA-N 1 2 462.978 2.798 50 0 JFAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)CC)CC2)N(C)C(=O)N[C@H]1c1ccccc1Cl ZINC000035992778 569745064 /nfs/dbraw/zinc/74/50/64/569745064.db2.gz IHSDVDPCNBXUJM-NRFANRHFSA-N 1 2 462.978 2.798 50 0 JFAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)NC(C)C)CC2)N(C)C(=O)N[C@@H]1c1ccc(C)cc1C ZINC000036005521 569747229 /nfs/dbraw/zinc/74/72/29/569747229.db2.gz NNBVWGCJRIHEOL-HSZRJFAPSA-N 1 2 485.629 2.942 50 0 JFAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)NC(C)C)CC2)N(C)C(=O)N[C@@H]1c1ccc(C)cc1C ZINC000036005521 569747230 /nfs/dbraw/zinc/74/72/30/569747230.db2.gz NNBVWGCJRIHEOL-HSZRJFAPSA-N 1 2 485.629 2.942 50 0 JFAALO O=C(NCCC[NH+]1CCCC1)c1ccc(Cn2c(=O)c3cc4c(cc3[nH]c2=S)OCO4)cc1 ZINC000036186925 569756999 /nfs/dbraw/zinc/75/69/99/569756999.db2.gz IEEXRBWMDBGMGQ-UHFFFAOYSA-N 1 2 466.563 2.678 50 0 JFAALO COC(=O)c1sc2nc(C[N@H+](C[C@H](O)COCc3ccccc3)C3CC3)[nH]c(=O)c2c1C ZINC000036206954 569757008 /nfs/dbraw/zinc/75/70/08/569757008.db2.gz AUBWPUIXLKGIRG-KRWDZBQOSA-N 1 2 457.552 2.622 50 0 JFAALO COC(=O)c1sc2nc(C[N@@H+](C[C@H](O)COCc3ccccc3)C3CC3)[nH]c(=O)c2c1C ZINC000036206954 569757009 /nfs/dbraw/zinc/75/70/09/569757009.db2.gz AUBWPUIXLKGIRG-KRWDZBQOSA-N 1 2 457.552 2.622 50 0 JFAALO COc1ccc([C@H]2CCC[N@@H+]2CC(=O)NN2C(=O)N[C@](C)(CCc3ccccc3)C2=O)cc1 ZINC000036437923 569775871 /nfs/dbraw/zinc/77/58/71/569775871.db2.gz AKAKWSWTQSFPHA-PXDATVDWSA-N 1 2 450.539 2.807 50 0 JFAALO COc1ccc([C@H]2CCC[N@H+]2CC(=O)NN2C(=O)N[C@](C)(CCc3ccccc3)C2=O)cc1 ZINC000036437923 569775872 /nfs/dbraw/zinc/77/58/72/569775872.db2.gz AKAKWSWTQSFPHA-PXDATVDWSA-N 1 2 450.539 2.807 50 0 JFAALO COCCN(CCC(=O)NCC[NH+]1CCOCC1)c1nc(-c2ccccc2)nc2ccccc21 ZINC000037285140 569783134 /nfs/dbraw/zinc/78/31/34/569783134.db2.gz OMEKSHOAPHEOOX-UHFFFAOYSA-N 1 2 463.582 2.588 50 0 JFAALO Cc1ccc(NC(=O)NC2CCN(c3ccccc3C(=O)NCC[NH+]3CCOCC3)CC2)cc1 ZINC000037526262 569793667 /nfs/dbraw/zinc/79/36/67/569793667.db2.gz KPGAUSQZHXUWGI-UHFFFAOYSA-N 1 2 465.598 2.848 50 0 JFAALO COc1cccc(N2CC[NH+](Cc3coc(=O)c(C[NH+]4CCN(c5ccccc5)CC4)c3[O-])CC2)c1 ZINC000101373515 569794667 /nfs/dbraw/zinc/79/46/67/569794667.db2.gz CWQZXEGZQHEGCM-UHFFFAOYSA-N 1 2 490.604 2.998 50 0 JFAALO O=c1cc(C[NH+]2CCN(c3ccc(F)cc3)CC2)nc2[nH]c(NCc3ccc(F)cc3)nn21 ZINC000101796457 569805272 /nfs/dbraw/zinc/80/52/72/569805272.db2.gz BXCKAJVQVOELHA-UHFFFAOYSA-N 1 2 451.481 2.630 50 0 JFAALO CC(C)Cn1c(CCC(N)=O)nn(C[N@@H+]2CCC[C@H](C(=O)Nc3ccc(Cl)cn3)C2)c1=S ZINC000040149218 569818815 /nfs/dbraw/zinc/81/88/15/569818815.db2.gz MDJYYLGIYDJELC-HNNXBMFYSA-N 1 2 480.038 2.845 50 0 JFAALO CC(C)Cn1c(CCC(N)=O)nn(C[N@H+]2CCC[C@H](C(=O)Nc3ccc(Cl)cn3)C2)c1=S ZINC000040149218 569818816 /nfs/dbraw/zinc/81/88/16/569818816.db2.gz MDJYYLGIYDJELC-HNNXBMFYSA-N 1 2 480.038 2.845 50 0 JFAALO O=C(NCC[NH+]1CCN(c2ccc(Cl)cc2)CC1)C(=O)Nc1cccc(N2CCCCC2=O)c1 ZINC000049512495 569848125 /nfs/dbraw/zinc/84/81/25/569848125.db2.gz WBUDCFUAUOJCMM-UHFFFAOYSA-N 1 2 484.000 2.734 50 0 JFAALO O=C(c1ccc(F)cc1)N(CC1CC1)C[C@@H]1C[N@H+](C[C@@H](O)COc2ccc(F)cc2)CCO1 ZINC000105039187 569851723 /nfs/dbraw/zinc/85/17/23/569851723.db2.gz KWYSCAYTRONRII-VWNXMTODSA-N 1 2 460.521 2.958 50 0 JFAALO O=C(c1ccc(F)cc1)N(CC1CC1)C[C@@H]1C[N@@H+](C[C@@H](O)COc2ccc(F)cc2)CCO1 ZINC000105039187 569851724 /nfs/dbraw/zinc/85/17/24/569851724.db2.gz KWYSCAYTRONRII-VWNXMTODSA-N 1 2 460.521 2.958 50 0 JFAALO CCOC(=O)C1C(C[N@H+]2CCC[C@@H](C(=O)OCC)C2)=NC(=O)N[C@H]1c1ccc(OCC)cc1 ZINC000106615795 569854411 /nfs/dbraw/zinc/85/44/11/569854411.db2.gz CQYYRDHSQVXCHO-UTKZUKDTSA-N 1 2 459.543 2.532 50 0 JFAALO CCOC(=O)C1C(C[N@@H+]2CCC[C@@H](C(=O)OCC)C2)=NC(=O)N[C@H]1c1ccc(OCC)cc1 ZINC000106615795 569854412 /nfs/dbraw/zinc/85/44/12/569854412.db2.gz CQYYRDHSQVXCHO-UTKZUKDTSA-N 1 2 459.543 2.532 50 0 JFAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1ccc(OCC)cc1 ZINC000106615795 569854413 /nfs/dbraw/zinc/85/44/13/569854413.db2.gz CQYYRDHSQVXCHO-UTKZUKDTSA-N 1 2 459.543 2.532 50 0 JFAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1ccc(OCC)cc1 ZINC000106615795 569854414 /nfs/dbraw/zinc/85/44/14/569854414.db2.gz CQYYRDHSQVXCHO-UTKZUKDTSA-N 1 2 459.543 2.532 50 0 JFAALO COCCN(C[C@H]1C[N@H+](C[C@@H](O)COC(C)(C)C)CCO1)C(=O)c1cccc(C(F)(F)F)c1 ZINC000169680583 569870556 /nfs/dbraw/zinc/87/05/56/569870556.db2.gz OIHNHCXLKQVVGP-WOJBJXKFSA-N 1 2 476.536 2.671 50 0 JFAALO COCCN(C[C@H]1C[N@@H+](C[C@@H](O)COC(C)(C)C)CCO1)C(=O)c1cccc(C(F)(F)F)c1 ZINC000169680583 569870557 /nfs/dbraw/zinc/87/05/57/569870557.db2.gz OIHNHCXLKQVVGP-WOJBJXKFSA-N 1 2 476.536 2.671 50 0 JFAALO COc1ccc(N2C(=O)[C@@H]3[C@@H]4CCC[N@@H+]4[C@@]4(C(=O)Nc5ccc(Br)cc54)[C@H]3C2=O)cc1 ZINC000245313039 570063884 /nfs/dbraw/zinc/06/38/84/570063884.db2.gz ZCKINYWZIMYPQQ-RTXPOLOASA-N 1 2 482.334 2.889 50 0 JFAALO COc1ccc(N2C(=O)[C@@H]3[C@@H]4CCC[N@H+]4[C@@]4(C(=O)Nc5ccc(Br)cc54)[C@H]3C2=O)cc1 ZINC000245313039 570063886 /nfs/dbraw/zinc/06/38/86/570063886.db2.gz ZCKINYWZIMYPQQ-RTXPOLOASA-N 1 2 482.334 2.889 50 0 JFAALO CCOC(=O)C[C@]12C(=O)NCC[N@H+]1[C@H](c1ccc(Cl)cc1)[C@@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12 ZINC000248130865 570075003 /nfs/dbraw/zinc/07/50/03/570075003.db2.gz WVCLOWQJSRKPPN-BILGYAHESA-N 1 2 495.963 2.633 50 0 JFAALO CCOC(=O)C[C@]12C(=O)NCC[N@@H+]1[C@H](c1ccc(Cl)cc1)[C@@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12 ZINC000248130865 570075004 /nfs/dbraw/zinc/07/50/04/570075004.db2.gz WVCLOWQJSRKPPN-BILGYAHESA-N 1 2 495.963 2.633 50 0 JFAALO COc1ccc([C@@H]2Cn3nnc(C[NH+]4CCC(NC(=O)c5ccc6[nH]cnc6c5)CC4)c3CO2)cc1 ZINC000263618180 570173418 /nfs/dbraw/zinc/17/34/18/570173418.db2.gz RQLFHIVFFLFCFQ-VWLOTQADSA-N 1 2 487.564 2.829 50 0 JFAALO COc1ccc(-n2c(O)c([C@H]3c4c(cc5c(c4OC)OCO5)CC[N@H+]3C)c(=O)[nH]c2=S)cc1 ZINC000001321732 194085045 /nfs/dbraw/zinc/08/50/45/194085045.db2.gz VHZVFZCKGQOXPM-GOSISDBHSA-N 1 2 469.519 2.550 50 0 biogenic JFAALO COc1ccc(-n2c(O)c([C@H]3c4c(cc5c(c4OC)OCO5)CC[N@@H+]3C)c(=O)[nH]c2=S)cc1 ZINC000001321732 194085048 /nfs/dbraw/zinc/08/50/48/194085048.db2.gz VHZVFZCKGQOXPM-GOSISDBHSA-N 1 2 469.519 2.550 50 0 biogenic JFAALO COc1c2c(cc3c1[C@H](c1c(=O)[nH]c(=S)n(-c4ccc(F)cc4)c1O)[N@H+](C)CC3)OCO2 ZINC000001322983 194085157 /nfs/dbraw/zinc/08/51/57/194085157.db2.gz LORQLYXYWVKRCK-QGZVFWFLSA-N 1 2 457.483 2.681 50 0 biogenic JFAALO COc1c2c(cc3c1[C@H](c1c(=O)[nH]c(=S)n(-c4ccc(F)cc4)c1O)[N@@H+](C)CC3)OCO2 ZINC000001322983 194085159 /nfs/dbraw/zinc/08/51/59/194085159.db2.gz LORQLYXYWVKRCK-QGZVFWFLSA-N 1 2 457.483 2.681 50 0 biogenic JFAALO CN1C(=O)C(=C2C=C(c3ccccc3)[N@H+](CCOCCO)C3=C2CCCC3)C(=O)N(C)C1=O ZINC000001889988 194152488 /nfs/dbraw/zinc/15/24/88/194152488.db2.gz JRNVXJJIBFKDQX-UHFFFAOYSA-N 1 2 451.523 2.527 50 0 JFAALO CN1C(=O)C(=C2C=C(c3ccccc3)[N@@H+](CCOCCO)C3=C2CCCC3)C(=O)N(C)C1=O ZINC000001889988 194152490 /nfs/dbraw/zinc/15/24/90/194152490.db2.gz JRNVXJJIBFKDQX-UHFFFAOYSA-N 1 2 451.523 2.527 50 0 JFAALO COc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000003312698 194277404 /nfs/dbraw/zinc/27/74/04/194277404.db2.gz GFGYWDOFKZKMGM-UHFFFAOYSA-N 1 2 452.536 2.853 50 0 JFAALO Cn1cc[nH+]c1[C@@H](NC(=O)c1cc(-c2ccccc2)nc2c(C(N)=O)ncn21)c1cccc(F)c1 ZINC000012601104 195046585 /nfs/dbraw/zinc/04/65/85/195046585.db2.gz NXTGALNNDCASNE-FQEVSTJZSA-N 1 2 469.480 2.887 50 0 JFAALO COc1ccc([C@@H](NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c2[nH+]ccn2C)cc1 ZINC000012601364 195046843 /nfs/dbraw/zinc/04/68/43/195046843.db2.gz XATIYDMGWBZGND-JOCHJYFZSA-N 1 2 468.579 2.735 50 0 JFAALO C[C@H](NC(=O)CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)[C@@H](c1ccccc1)[NH+]1CCOCC1 ZINC000012601511 195046961 /nfs/dbraw/zinc/04/69/61/195046961.db2.gz FVEACOGKFSDUMF-CYFREDJKSA-N 1 2 491.558 2.801 50 0 JFAALO Cn1cc[nH+]c1[C@H](NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1ccccc1F ZINC000012604197 195049027 /nfs/dbraw/zinc/04/90/27/195049027.db2.gz MJBLOGQEQUVULU-OYHNWAKOSA-N 1 2 450.470 2.589 50 0 JFAALO COc1cc(C)c(CN2CCN(C(=O)C[NH+]3CCN(c4cccc(C)c4)CC3)CC2)cc1OC ZINC000012610330 195054107 /nfs/dbraw/zinc/05/41/07/195054107.db2.gz RLMOQUIPSOHVLI-UHFFFAOYSA-N 1 2 466.626 2.787 50 0 JFAALO C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N[C@@H](c3[nH+]ccn3C)c3ccccc3F)cc2)C[C@@H](C)O1 ZINC000012629482 195061727 /nfs/dbraw/zinc/06/17/27/195061727.db2.gz VMQWNVWOBXERIK-DRSNIGMVSA-N 1 2 486.569 2.877 50 0 JFAALO C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N[C@@H](c3[nH+]ccn3C)c3cccc(F)c3)cc2)C[C@@H](C)O1 ZINC000012629745 195061992 /nfs/dbraw/zinc/06/19/92/195061992.db2.gz UVGVJDJXLMKSHT-DRSNIGMVSA-N 1 2 486.569 2.877 50 0 JFAALO O=C(CSc1ncnc2c1cnn2-c1ccccc1)NC[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000012786013 195128075 /nfs/dbraw/zinc/12/80/75/195128075.db2.gz ANHGBPFMYPBEHU-OAQYLSRUSA-N 1 2 474.590 2.925 50 0 JFAALO O=C(CSc1ncnc2c1cnn2-c1ccccc1)NC[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000012786013 195128078 /nfs/dbraw/zinc/12/80/78/195128078.db2.gz ANHGBPFMYPBEHU-OAQYLSRUSA-N 1 2 474.590 2.925 50 0 JFAALO C[C@@H](NC(=O)[C@H](C)[N@@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(F)cc1 ZINC000012794690 195134715 /nfs/dbraw/zinc/13/47/15/195134715.db2.gz YCEPPQLCGUDLGB-SJORKVTESA-N 1 2 451.539 2.927 50 0 JFAALO C[C@@H](NC(=O)[C@H](C)[N@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(F)cc1 ZINC000012794690 195134718 /nfs/dbraw/zinc/13/47/18/195134718.db2.gz YCEPPQLCGUDLGB-SJORKVTESA-N 1 2 451.539 2.927 50 0 JFAALO Cc1ccc(CCNC(=O)CNC(=S)N(CCC[NH+]2CCOCC2)Cc2cccs2)cc1 ZINC000020679013 195203487 /nfs/dbraw/zinc/20/34/87/195203487.db2.gz WDCTYOSWHMQZMZ-UHFFFAOYSA-N 1 2 474.696 2.814 50 0 JFAALO Cc1cc(C)nc(SCc2nc3cc(NC(=S)NCC[NH+]4CCOCC4)ccc3n2C)n1 ZINC000020713825 195205581 /nfs/dbraw/zinc/20/55/81/195205581.db2.gz VRXZDZOBPSEXCC-UHFFFAOYSA-N 1 2 471.656 2.891 50 0 JFAALO O=C(CC[NH+]1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)Nc1ccccc1F ZINC000020766341 195221626 /nfs/dbraw/zinc/22/16/26/195221626.db2.gz VDABICSRKNGAFR-UHFFFAOYSA-N 1 2 470.364 2.923 50 0 JFAALO COc1ccc(C[N@H+]2CCc3nnc([C@@H](C)NC(=O)C4CCOCC4)n3CC2)c(Cl)c1OC ZINC000020774646 195223761 /nfs/dbraw/zinc/22/37/61/195223761.db2.gz AACFJIMIXVYVBD-OAHLLOKOSA-N 1 2 477.993 2.611 50 0 JFAALO COc1ccc(C[N@@H+]2CCc3nnc([C@@H](C)NC(=O)C4CCOCC4)n3CC2)c(Cl)c1OC ZINC000020774646 195223764 /nfs/dbraw/zinc/22/37/64/195223764.db2.gz AACFJIMIXVYVBD-OAHLLOKOSA-N 1 2 477.993 2.611 50 0 JFAALO Cc1cc2n(n1)CCC(=O)N2Cc1ccc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000020938474 195253984 /nfs/dbraw/zinc/25/39/84/195253984.db2.gz VVQMZBJULRMNQQ-UHFFFAOYSA-N 1 2 487.560 2.815 50 0 JFAALO CC[N@H+](CCCNC(=O)c1ccc(CN2CC(=O)N3CCC[C@@H]3C2=O)cc1)c1cccc(C)c1 ZINC000021527210 195305749 /nfs/dbraw/zinc/30/57/49/195305749.db2.gz MCKHOQMSHWBUMG-XMMPIXPASA-N 1 2 462.594 2.975 50 0 JFAALO CC[N@@H+](CCCNC(=O)c1ccc(CN2CC(=O)N3CCC[C@@H]3C2=O)cc1)c1cccc(C)c1 ZINC000021527210 195305753 /nfs/dbraw/zinc/30/57/53/195305753.db2.gz MCKHOQMSHWBUMG-XMMPIXPASA-N 1 2 462.594 2.975 50 0 JFAALO O=C1CCCc2cc(S(=O)(=O)NCCC[NH+]3CCN(c4ccccc4F)CC3)ccc2N1 ZINC000021888081 195325505 /nfs/dbraw/zinc/32/55/05/195325505.db2.gz XSUSDKILBUBBPL-UHFFFAOYSA-N 1 2 460.575 2.591 50 0 JFAALO COc1cccc(NC(=O)C(=O)NC[C@H](c2cccnc2)[NH+]2CCN(c3ccccc3)CC2)c1 ZINC000058136246 195365844 /nfs/dbraw/zinc/36/58/44/195365844.db2.gz OHCGANVWUSRLNE-XMMPIXPASA-N 1 2 459.550 2.708 50 0 JFAALO COc1ccccc1NC(=O)C(=O)NC[C@H](c1cccnc1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000058136874 195366364 /nfs/dbraw/zinc/36/63/64/195366364.db2.gz AVARJPZOUYNPCE-HSZRJFAPSA-N 1 2 477.540 2.848 50 0 JFAALO NS(=O)(=O)c1ccc(CCNC(=O)C[N@@H+]2CCCC[C@@H]2c2nc3ccccc3s2)cc1 ZINC000058160592 195368783 /nfs/dbraw/zinc/36/87/83/195368783.db2.gz ASHFMTRBNHIPNI-LJQANCHMSA-N 1 2 458.609 2.830 50 0 JFAALO NS(=O)(=O)c1ccc(CCNC(=O)C[N@H+]2CCCC[C@@H]2c2nc3ccccc3s2)cc1 ZINC000058160592 195368785 /nfs/dbraw/zinc/36/87/85/195368785.db2.gz ASHFMTRBNHIPNI-LJQANCHMSA-N 1 2 458.609 2.830 50 0 JFAALO Cc1cccc([C@@H](CNC(=O)c2ccc(N3CCC[C@H](C(N)=O)C3)cc2)[NH+]2CCOCC2)c1 ZINC000058305411 195376650 /nfs/dbraw/zinc/37/66/50/195376650.db2.gz KRYSXTPSQDHNMX-LADGPHEKSA-N 1 2 450.583 2.500 50 0 JFAALO CCn1c(C(=O)NCC[NH+]2CCOCC2)cc2cc(NC(=O)COCc3ccccc3)ccc21 ZINC000096276360 130014136 /nfs/dbraw/zinc/01/41/36/130014136.db2.gz FKXHUQNQZSJVSL-UHFFFAOYSA-N 1 2 464.566 2.879 50 0 JFAALO CC(C)C[C@]1(c2ccccc2)NC(=O)N(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C1=O ZINC000022918556 519425927 /nfs/dbraw/zinc/42/59/27/519425927.db2.gz NLUIOVSXLIDXCW-AREMUKBSSA-N 1 2 464.566 2.984 50 0 JFAALO CC(C)CCn1c(CN2CC[NH+](Cc3ccco3)CC2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 ZINC000022783389 519700426 /nfs/dbraw/zinc/70/04/26/519700426.db2.gz JAOBMYUQSYNLSW-UHFFFAOYSA-N 1 2 490.608 2.892 50 0 JFAALO CCOCCCNC(=O)c1c(=O)cc(C)n(CC[NH+]2CCOCC2)c1COc1ccc(C)cc1 ZINC000014983892 519893648 /nfs/dbraw/zinc/89/36/48/519893648.db2.gz TUFXWFOZHZJZCR-UHFFFAOYSA-N 1 2 471.598 2.533 50 0 JFAALO CC1(C)CC(=O)c2cnc3c(C(=O)N4CC[NH+](Cc5ccc6c(c5)OCO6)CC4)cnn3c2C1 ZINC000064987448 520277317 /nfs/dbraw/zinc/27/73/17/520277317.db2.gz GVBCZJPCEJSKNM-UHFFFAOYSA-N 1 2 461.522 2.571 50 0 JFAALO CCCCCn1c2nnc(CCC(=O)N3CCN(c4cccc[nH+]4)CC3)n2c2ccsc2c1=O ZINC000035478649 520333124 /nfs/dbraw/zinc/33/31/24/520333124.db2.gz ISPVRKYEQMMYDN-UHFFFAOYSA-N 1 2 479.610 2.972 50 0 JFAALO CCOc1cc2c(cc1CNC(=O)CN1CC[NH+](Cc3ccc4c(c3)OCO4)CC1)O[C@H](C)C2 ZINC000022791812 520789690 /nfs/dbraw/zinc/78/96/90/520789690.db2.gz VJELMCXIFFSCEL-GOSISDBHSA-N 1 2 467.566 2.571 50 0 JFAALO CCOC(=O)N1CC[NH+](Cc2ccc(OC[C@@H]3CCCN(C(=O)c4cnsn4)C3)cc2)CC1 ZINC000020455882 520954455 /nfs/dbraw/zinc/95/44/55/520954455.db2.gz FWHBNTDKZBIBAX-LJQANCHMSA-N 1 2 473.599 2.743 50 0 JFAALO CCOC(=O)N1CC[NH+]([C@@H](c2ccc(OC)c(OC)c2)c2c(O)cc(C)n(CC)c2=O)CC1 ZINC000022697322 520957430 /nfs/dbraw/zinc/95/74/30/520957430.db2.gz ZNMRHXXZIQHBBC-QFIPXVFZSA-N 1 2 459.543 2.763 50 0 JFAALO CCOc1ccc(NC(=O)c2ccc(NC(=O)CN3CC[NH+](CC(=O)N4CCCC4)CC3)cc2)cc1 ZINC000022810825 521116473 /nfs/dbraw/zinc/11/64/73/521116473.db2.gz KMPCPAUQKIURAG-UHFFFAOYSA-N 1 2 493.608 2.516 50 0 JFAALO CCCCn1c2nnc(CCC(=O)N3CCN(c4cccc[nH+]4)CC3)n2c2ccsc2c1=O ZINC000035478655 521378164 /nfs/dbraw/zinc/37/81/64/521378164.db2.gz YVYGSIXBIASUDR-UHFFFAOYSA-N 1 2 465.583 2.582 50 0 JFAALO CCOC(=O)c1ccc(N2C(=O)C[C@@H]([NH+]3CCC(C(=O)N4CCCCCC4)CC3)C2=O)cc1 ZINC000012410970 521483191 /nfs/dbraw/zinc/48/31/91/521483191.db2.gz OMQUGRLLKIBJGY-OAQYLSRUSA-N 1 2 455.555 2.610 50 0 JFAALO CCOc1ccccc1C[N@@H+]1C[C@H](n2cc(C(=O)OC)nn2)C[C@H]1C(=O)NCCc1ccccc1 ZINC000012452420 521487954 /nfs/dbraw/zinc/48/79/54/521487954.db2.gz ZLQQMWREDLZTFG-GGAORHGYSA-N 1 2 477.565 2.638 50 0 JFAALO CCOc1ccccc1C[N@H+]1C[C@H](n2cc(C(=O)OC)nn2)C[C@H]1C(=O)NCCc1ccccc1 ZINC000012452420 521487959 /nfs/dbraw/zinc/48/79/59/521487959.db2.gz ZLQQMWREDLZTFG-GGAORHGYSA-N 1 2 477.565 2.638 50 0 JFAALO COC(=O)c1cc(OC)c(OC)cc1NC(=S)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020481872 521898585 /nfs/dbraw/zinc/89/85/85/521898585.db2.gz IBVAXZFKNPDNRE-UHFFFAOYSA-N 1 2 473.551 2.734 50 0 JFAALO COCCn1c(C)cc(O)c([C@@H](c2cccnc2)[NH+]2CCN(c3ccccc3F)CC2)c1=O ZINC000022697875 522064779 /nfs/dbraw/zinc/06/47/79/522064779.db2.gz SHEPDSQMNVLKNJ-XMMPIXPASA-N 1 2 452.530 2.954 50 0 JFAALO COC(=O)c1cn([C@@H]2C[C@@H](C(=O)Nc3ccc4c(c3)COC4)[N@H+](Cc3ccc(F)cc3)C2)nn1 ZINC000014994958 522326951 /nfs/dbraw/zinc/32/69/51/522326951.db2.gz GTVYYXVYSMYWGD-IRLDBZIGSA-N 1 2 465.485 2.688 50 0 JFAALO COC(=O)c1cn([C@@H]2C[C@@H](C(=O)Nc3ccc4c(c3)COC4)[N@@H+](Cc3ccc(F)cc3)C2)nn1 ZINC000014994958 522326959 /nfs/dbraw/zinc/32/69/59/522326959.db2.gz GTVYYXVYSMYWGD-IRLDBZIGSA-N 1 2 465.485 2.688 50 0 JFAALO COc1cc(NC(=O)CN2CC[NH+](Cc3cc(=O)oc4cc(C)ccc34)CC2)cc(OC)c1 ZINC000020407824 522657298 /nfs/dbraw/zinc/65/72/98/522657298.db2.gz GDJIDDMHOJIJQX-UHFFFAOYSA-N 1 2 451.523 2.875 50 0 JFAALO CC[C@@H](c1nnc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1Cc1ccccc1)[NH+](C)C ZINC000002618849 523130294 /nfs/dbraw/zinc/13/02/94/523130294.db2.gz FCYGHPZIGDNQIB-IBGZPJMESA-N 1 2 488.639 2.717 50 0 JFAALO COCC[NH+]1CCN(C(=O)c2cnn(-c3ncc(C)c(-c4cccs4)n3)c2C2CC2)CC1 ZINC000014986697 523854591 /nfs/dbraw/zinc/85/45/91/523854591.db2.gz KDTZXHRFFUEMRX-UHFFFAOYSA-N 1 2 452.584 2.981 50 0 JFAALO COc1ccc(C[NH+]2CCN(c3ccc(S(=O)(=O)NC(C)(C)C)cn3)CC2)c(OC)c1OC ZINC000048299521 524033938 /nfs/dbraw/zinc/03/39/38/524033938.db2.gz WQKKSDOIXVAKRM-UHFFFAOYSA-N 1 2 478.615 2.506 50 0 JFAALO Cc1cccc(C(=O)Nc2nc3c(s2)C(=O)C[C@@H](C(=O)N2CCC([NH+]4CCOCC4)CC2)C3)c1 ZINC000014991914 524221759 /nfs/dbraw/zinc/22/17/59/524221759.db2.gz QXXZMXNYMFJFJF-SFHVURJKSA-N 1 2 482.606 2.772 50 0 JFAALO Cc1cccc(C(=O)Nc2nc3c(s2)C(=O)C[C@H](C(=O)N2CCC([NH+]4CCOCC4)CC2)C3)c1 ZINC000014991912 524222745 /nfs/dbraw/zinc/22/27/45/524222745.db2.gz QXXZMXNYMFJFJF-GOSISDBHSA-N 1 2 482.606 2.772 50 0 JFAALO Cc1cccc(C(=O)Nc2nc3c(s2)C(=O)C[C@@H](C(=O)NCC(C)(C)[NH+]2CCOCC2)C3)c1C ZINC000014883796 524223242 /nfs/dbraw/zinc/22/32/42/524223242.db2.gz TUIQDDIHKSFWMZ-KRWDZBQOSA-N 1 2 484.622 2.984 50 0 JFAALO COc1ccccc1-n1cc(C[N@H+]2CC(=O)N(Cc3cccnc3)C[C@@H](OCC3CC3)C2)cn1 ZINC000014741289 524304778 /nfs/dbraw/zinc/30/47/78/524304778.db2.gz FLKXCDPJTWPMCO-QHCPKHFHSA-N 1 2 461.566 2.916 50 0 JFAALO COc1ccccc1-n1cc(C[N@@H+]2CC(=O)N(Cc3cccnc3)C[C@@H](OCC3CC3)C2)cn1 ZINC000014741289 524304792 /nfs/dbraw/zinc/30/47/92/524304792.db2.gz FLKXCDPJTWPMCO-QHCPKHFHSA-N 1 2 461.566 2.916 50 0 JFAALO COc1ccc(OC)c(NC(=O)C[NH+]2CCC3(CC2)N=C(c2ccc(C)c(C)c2)C(=O)N3)c1 ZINC000035430692 524850446 /nfs/dbraw/zinc/85/04/46/524850446.db2.gz HAIXODRSFIDXNG-UHFFFAOYSA-N 1 2 450.539 2.670 50 0 JFAALO Cc1cc(N2CCC(C(=O)NCC[NH+]3CCOCC3)CC2)n2nc(-c3ccc(F)cc3)cc2n1 ZINC000033275045 525052536 /nfs/dbraw/zinc/05/25/36/525052536.db2.gz KUNZPGTZHSZJRS-UHFFFAOYSA-N 1 2 466.561 2.509 50 0 JFAALO C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)N[C@@H](c3[nH+]ccn3C)c3ccccc3)c2)C[C@@H](C)O1 ZINC000018233584 525052914 /nfs/dbraw/zinc/05/29/14/525052914.db2.gz UXFZIESTVACBHO-JBYIUTFZSA-N 1 2 468.579 2.737 50 0 JFAALO C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)N[C@H](c3[nH+]ccn3C)c3cccc(F)c3)c2)C[C@@H](C)O1 ZINC000012520311 525054584 /nfs/dbraw/zinc/05/45/84/525054584.db2.gz OKCNAVSJGKDNQA-YVHKJVDXSA-N 1 2 486.569 2.877 50 0 JFAALO C[C@@H](NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)OCCCO2)c1ccc(-n2cc[nH+]c2)cc1 ZINC000029327067 525097723 /nfs/dbraw/zinc/09/77/23/525097723.db2.gz FPNATOUVNXMIMP-QGZVFWFLSA-N 1 2 470.551 2.532 50 0 JFAALO C[C@]1(C(=O)NC2CCCCCC2)Cn2c3ccccc3nc2C(=O)N1CCC[NH+]1CCOCC1 ZINC000021862265 525200697 /nfs/dbraw/zinc/20/06/97/525200697.db2.gz NJFGMSQDBYFXCO-AREMUKBSSA-N 1 2 467.614 2.812 50 0 JFAALO Cc1ccc(NC(=O)[C@H](c2ccccc2)N2CC[NH+](CC(=O)N3CCOCC3)CC2)cc1Cl ZINC000022791873 525218337 /nfs/dbraw/zinc/21/83/37/525218337.db2.gz SXQNBTBEUPUVML-DEOSSOPVSA-N 1 2 471.001 2.805 50 0 JFAALO COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCC[NH+]4CCOCC4)cc3N2)cc1 ZINC000012468762 525257176 /nfs/dbraw/zinc/25/71/76/525257176.db2.gz ZDAYBSLVLDJDCY-WMZOPIPTSA-N 1 2 453.465 2.614 50 0 JFAALO C[C@@H]1C[C@H](C)CN(C(=O)C[NH+]2CCN(CC(=O)Nc3ccccc3C(=O)Nc3ccccc3)CC2)C1 ZINC000022788423 525374391 /nfs/dbraw/zinc/37/43/91/525374391.db2.gz RYLYWFNODCGPJP-SZPZYZBQSA-N 1 2 491.636 3.000 50 0 JFAALO C[C@H](C(=O)NC(c1ccccc1)c1ccccc1)[NH+]1CCN(c2ncnc3c2cnn3C)CC1 ZINC000014856533 526023283 /nfs/dbraw/zinc/02/32/83/526023283.db2.gz BRFPJQKHFYNZPM-LJQANCHMSA-N 1 2 455.566 2.780 50 0 JFAALO Cc1cnc(SCC[NH+]2CCOCC2)nc1[C@H]1CCCN(C(=O)C[C@H]2NC(=O)c3ccccc32)C1 ZINC000014993015 526101149 /nfs/dbraw/zinc/10/11/49/526101149.db2.gz VHDMDMDPYFXKNA-SIKLNZKXSA-N 1 2 495.649 2.790 50 0 JFAALO Cc1nc(-c2ccc(F)cc2)sc1C(=O)N1CCC(CC(=O)NCC[NH+]2CCOCC2)CC1 ZINC000065006898 526574665 /nfs/dbraw/zinc/57/46/65/526574665.db2.gz JORIDWJBVGWHQX-UHFFFAOYSA-N 1 2 474.602 2.948 50 0 JFAALO O=C(CN1CC[NH+](CC(=O)N2CCCC2)CC1)Nc1cc(C(F)(F)F)ccc1N1CCCCC1 ZINC000022802114 526768916 /nfs/dbraw/zinc/76/89/16/526768916.db2.gz BQCPCNZLRCOQCQ-UHFFFAOYSA-N 1 2 481.563 2.874 50 0 JFAALO O=C(NCc1cn2ccccc2[nH+]1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 ZINC000009378324 526803658 /nfs/dbraw/zinc/80/36/58/526803658.db2.gz DZWGLZMMLDLRAB-UHFFFAOYSA-N 1 2 452.580 2.930 50 0 JFAALO Cc1onc2c1c(-c1ccc(Cl)cc1)nn(CC(=O)N1CCN(c3cccc[nH+]3)CC1)c2=O ZINC000035479596 526858474 /nfs/dbraw/zinc/85/84/74/526858474.db2.gz ALLXYCZSBWWZJM-UHFFFAOYSA-N 1 2 464.913 2.757 50 0 JFAALO O=C(c1cnn(-c2nccc(-c3cc4ccccc4o3)n2)c1C1CC1)N1CC[NH+](CCO)CC1 ZINC000014989845 526888323 /nfs/dbraw/zinc/88/83/23/526888323.db2.gz OWRDKMYTXKWSNT-UHFFFAOYSA-N 1 2 458.522 2.703 50 0 JFAALO Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)NC1CC[NH+](CC(=O)Nc2ccccc2)CC1 ZINC000014848984 527200358 /nfs/dbraw/zinc/20/03/58/527200358.db2.gz YAWSMSYKMIIFTA-UHFFFAOYSA-N 1 2 489.502 2.522 50 0 JFAALO Cc1nc2n(n1)C(=O)C([C@H](c1cccc(Br)c1)[NH+]1CCC(C(N)=O)CC1)S2 ZINC000022627526 527206789 /nfs/dbraw/zinc/20/67/89/527206789.db2.gz BBNDSXGWNVPPOE-AWEZNQCLSA-N 1 2 450.362 2.854 50 0 JFAALO O=C(Cn1ncc2c3ccccc3n(Cc3ccc(Cl)cc3)c2c1=O)NCC[NH+]1CCOCC1 ZINC000020415854 527424152 /nfs/dbraw/zinc/42/41/52/527424152.db2.gz UNBBIZXMDMRKNK-UHFFFAOYSA-N 1 2 479.968 2.501 50 0 JFAALO Cn1cc[nH+]c1[C@H](NC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1ccccc1F ZINC000012520749 527463518 /nfs/dbraw/zinc/46/35/18/527463518.db2.gz HPRZAJUAGYBNQJ-OAQYLSRUSA-N 1 2 481.553 2.626 50 0 JFAALO Cc1nn(-c2ccc(-c3ccccc3)nn2)c(C)c1S(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000033307999 527519548 /nfs/dbraw/zinc/51/95/48/527519548.db2.gz FDGGTVBWNPNYKI-UHFFFAOYSA-N 1 2 475.578 2.852 50 0 JFAALO Cc1nn(-c2ccc(-c3ccc(C)cc3)nn2)c(C)c1S(=O)(=O)N1CC[NH+](C(C)C)CC1 ZINC000033308153 527519553 /nfs/dbraw/zinc/51/95/53/527519553.db2.gz UJLZDRWYOVCOAS-UHFFFAOYSA-N 1 2 454.600 2.969 50 0 JFAALO CCn1cc(C(=O)NCc2ccc3c(c2)OCO3)c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21 ZINC000002420461 554197858 /nfs/dbraw/zinc/19/78/58/554197858.db2.gz APTPKWBRUGHNJB-UHFFFAOYSA-N 1 2 466.513 2.571 50 0 JFAALO COc1ccc([C@@H](CNC(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)[NH+]2CCCCC2)cc1 ZINC000008751602 554653452 /nfs/dbraw/zinc/65/34/52/554653452.db2.gz IYZWCAWFALEORB-XZOQPEGZSA-N 1 2 496.633 2.952 50 0 JFAALO COc1ccc([C@H](CNC(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)[NH+]2CCCCC2)cc1 ZINC000008751606 554653457 /nfs/dbraw/zinc/65/34/57/554653457.db2.gz IYZWCAWFALEORB-GOTSBHOMSA-N 1 2 496.633 2.952 50 0 JFAALO COc1ccc(C(C)=O)cc1CS(=O)(=O)CC(=O)N[C@H](C)c1ccc(-n2cc[nH+]c2)cc1 ZINC000008826056 554715223 /nfs/dbraw/zinc/71/52/23/554715223.db2.gz NEUYOWKBZNVBMQ-MRXNPFEDSA-N 1 2 455.536 2.876 50 0 JFAALO Cn1c2ccccc2nc1-n1ncc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c(Cl)c1=O ZINC000008973528 554844590 /nfs/dbraw/zinc/84/45/90/554844590.db2.gz MPEPQCWRRRNHNF-UHFFFAOYSA-N 1 2 478.940 2.824 50 0 JFAALO CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NCCCn3cc[nH+]c3)cc2)cc1 ZINC000009167216 554951607 /nfs/dbraw/zinc/95/16/07/554951607.db2.gz PANMMFAEMPSHEF-UHFFFAOYSA-N 1 2 472.567 2.692 50 0 JFAALO O=C(C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000009211307 554981257 /nfs/dbraw/zinc/98/12/57/554981257.db2.gz CJFMBMCTXWGOGD-UHFFFAOYSA-N 1 2 460.586 2.513 50 0 JFAALO C[N@H+](CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)Cc1ccccc1N1CCOCC1 ZINC000009220492 554989583 /nfs/dbraw/zinc/98/95/83/554989583.db2.gz UOMAROHQBDSPFH-UHFFFAOYSA-N 1 2 486.638 2.768 50 0 JFAALO C[N@@H+](CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)Cc1ccccc1N1CCOCC1 ZINC000009220492 554989586 /nfs/dbraw/zinc/98/95/86/554989586.db2.gz UOMAROHQBDSPFH-UHFFFAOYSA-N 1 2 486.638 2.768 50 0 JFAALO O=C(NCc1ccc(N2CCOCC2)[nH+]c1)c1nn(Cc2ccccc2)c(=O)c2ccccc21 ZINC000009376590 555137465 /nfs/dbraw/zinc/13/74/65/555137465.db2.gz KWHVNHQSBMWYCZ-UHFFFAOYSA-N 1 2 455.518 2.606 50 0 JFAALO C[C@@H](NC(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009513188 555303574 /nfs/dbraw/zinc/30/35/74/555303574.db2.gz JNIVXFRYUHNFTL-OAHLLOKOSA-N 1 2 462.539 2.618 50 0 JFAALO COc1ccc(-n2c(S[C@H](C)C(=O)N3CCNC3=O)nnc2[C@H](C)[NH+]2CCCCC2)cc1 ZINC000009549156 555346859 /nfs/dbraw/zinc/34/68/59/555346859.db2.gz LTHFQBLYFJTYTQ-JKSUJKDBSA-N 1 2 458.588 2.855 50 0 JFAALO CC[N@@H+](Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C[C@@H](O)COc1ccc(CCC(C)=O)cc1 ZINC000013148235 555348522 /nfs/dbraw/zinc/34/85/22/555348522.db2.gz GHDINECZIZJBEJ-LJQANCHMSA-N 1 2 483.565 2.724 50 0 JFAALO CC[N@H+](Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C[C@@H](O)COc1ccc(CCC(C)=O)cc1 ZINC000013148235 555348527 /nfs/dbraw/zinc/34/85/27/555348527.db2.gz GHDINECZIZJBEJ-LJQANCHMSA-N 1 2 483.565 2.724 50 0 JFAALO CC[C@H](c1nnc(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)n1Cc1ccccc1)[NH+](C)C ZINC000009661921 555366777 /nfs/dbraw/zinc/36/67/77/555366777.db2.gz PSWCHSLJYDAUPU-LJQANCHMSA-N 1 2 488.639 2.717 50 0 JFAALO COc1ccc([C@H]2c3ccc(O)cc3Oc3ncn(CC[NH+]4CCOCC4)c(=N)c32)cc1OC ZINC000009584240 555392861 /nfs/dbraw/zinc/39/28/61/555392861.db2.gz CKIJNYULGRTUOS-QFIPXVFZSA-N 1 2 464.522 2.703 50 0 JFAALO C[C@@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)[NH+]1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 ZINC000009749047 555480515 /nfs/dbraw/zinc/48/05/15/555480515.db2.gz OZMCQJGCTYIYQI-ZDUSSCGKSA-N 1 2 484.578 2.742 50 0 JFAALO COC(=O)c1ccc(N2C(=O)C[C@@H]([NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)C2=O)cc1 ZINC000013533946 555488403 /nfs/dbraw/zinc/48/84/03/555488403.db2.gz GPJNQKDULPDLGC-LJQANCHMSA-N 1 2 461.440 2.946 50 0 JFAALO CCn1c(SCC(=O)N2CC[NH+](C)CC2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C ZINC000019840684 555508663 /nfs/dbraw/zinc/50/86/63/555508663.db2.gz XPWUMNHSXWBIRX-FQEVSTJZSA-N 1 2 458.632 2.600 50 0 JFAALO CC(=O)Nc1ccc(S(=O)(=O)N2CC[NH+](C[C@H](O)COc3ccc4ccccc4c3)CC2)cc1 ZINC000019908891 555536816 /nfs/dbraw/zinc/53/68/16/555536816.db2.gz HOABBUBVWAWCPH-QHCPKHFHSA-N 1 2 483.590 2.544 50 0 JFAALO CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@H](O)C[NH+]3CCN(CCO)CC3)cc21 ZINC000020031669 555606542 /nfs/dbraw/zinc/60/65/42/555606542.db2.gz GAOPGHYDLUUTBF-HSZRJFAPSA-N 1 2 495.620 2.774 50 0 JFAALO C[C@@H](O)CN(C[C@H](C)O)c1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CC[N@@H+](C)C3 ZINC000013770961 555615267 /nfs/dbraw/zinc/61/52/67/555615267.db2.gz SLJSBZQRBQOLKB-OKILXGFUSA-N 1 2 463.003 2.657 50 0 JFAALO C[C@@H](O)CN(C[C@H](C)O)c1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CC[N@H+](C)C3 ZINC000013770961 555615269 /nfs/dbraw/zinc/61/52/69/555615269.db2.gz SLJSBZQRBQOLKB-OKILXGFUSA-N 1 2 463.003 2.657 50 0 JFAALO COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=S)N2CCC[NH+]2CCOCC2)cc1 ZINC000020077033 555628754 /nfs/dbraw/zinc/62/87/54/555628754.db2.gz WPGFJCSETUDPFU-JOCHJYFZSA-N 1 2 482.606 2.748 50 0 JFAALO COc1ccc(-n2c(=O)c3ccc(C(=O)NCCCn4cc[nH+]c4)cc3[nH]c2=S)cc1OC ZINC000020102879 555635226 /nfs/dbraw/zinc/63/52/26/555635226.db2.gz UYHWRFIZDKGJFV-UHFFFAOYSA-N 1 2 465.535 2.708 50 0 JFAALO CCn1cc(C(=O)N2CC[NH+](CC)CC2)c(=O)c2cc(S(=O)(=O)N(C)C3CCCCC3)ccc21 ZINC000020240395 555735165 /nfs/dbraw/zinc/73/51/65/555735165.db2.gz RZEUKRFZQRGZML-UHFFFAOYSA-N 1 2 488.654 2.752 50 0 JFAALO Cc1ccc(C)c(S(=O)(=O)C2(C(=O)NCc3ccc(N4CCOCC4)[nH+]c3)CCCC2)c1 ZINC000010719941 555736014 /nfs/dbraw/zinc/73/60/14/555736014.db2.gz HNDNGUYZYSRNKZ-UHFFFAOYSA-N 1 2 457.596 2.938 50 0 JFAALO O=C(C[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1)N1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000014233173 555738178 /nfs/dbraw/zinc/73/81/78/555738178.db2.gz UEUAIQZXLXSRAR-UHFFFAOYSA-N 1 2 468.001 2.964 50 0 JFAALO O=C(Nc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1)c1ccc2ncsc2c1 ZINC000014242338 555744005 /nfs/dbraw/zinc/74/40/05/555744005.db2.gz CYHBBSQNFCTRQY-UHFFFAOYSA-N 1 2 460.581 2.549 50 0 JFAALO Cn1c(=O)cc(OCCCC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c2ccccc21 ZINC000020280388 555751165 /nfs/dbraw/zinc/75/11/65/555751165.db2.gz UUDCURWIGRWXLL-UHFFFAOYSA-N 1 2 463.534 2.771 50 0 JFAALO Cn1c(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc2c1c1ccccc1n(C)c2=O ZINC000020286270 555754747 /nfs/dbraw/zinc/75/47/47/555754747.db2.gz NGDPXEHUKKXCFE-UHFFFAOYSA-N 1 2 458.518 2.717 50 0 JFAALO C[C@H](NC(=O)C(=O)NCc1cccnc1)[C@@H](c1cccs1)[NH+]1CCN(c2ccccc2F)CC1 ZINC000020288821 555758660 /nfs/dbraw/zinc/75/86/60/555758660.db2.gz CNJPDAUJLBGSDY-MBSDFSHPSA-N 1 2 481.597 2.967 50 0 JFAALO C[C@@H](NC(=O)C(=O)NCc1ccccn1)[C@H](c1cccs1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000020289061 555759540 /nfs/dbraw/zinc/75/95/40/555759540.db2.gz KYOWESIPQCCOLC-WZONZLPQSA-N 1 2 481.597 2.967 50 0 JFAALO COc1ccccc1N1CC[NH+]([C@@H](c2cccs2)[C@@H](C)NC(=O)C(=O)NCc2cccnc2)CC1 ZINC000020289694 555761274 /nfs/dbraw/zinc/76/12/74/555761274.db2.gz XQHFUKWHASEBBU-NTKDMRAZSA-N 1 2 493.633 2.836 50 0 JFAALO Cn1cc[nH+]c1[C@@H](NC(=O)CCNS(=O)(=O)c1ccc(Br)cc1)c1ccc(F)cc1 ZINC000014400491 555805847 /nfs/dbraw/zinc/80/58/47/555805847.db2.gz SXAJSJPNPGZWBP-IBGZPJMESA-N 1 2 495.374 2.896 50 0 JFAALO COCCCN1C(=O)C[C@@](CC(=O)NCc2cn3ccc(C)cc3[nH+]2)(c2ccccc2C)C1=O ZINC000011783735 555814801 /nfs/dbraw/zinc/81/48/01/555814801.db2.gz LMVPRIOGCWHISD-SANMLTNESA-N 1 2 462.550 2.691 50 0 JFAALO CC[C@@H](Oc1ccccc1)C(=O)NCC[NH+]1CCN(C(=O)[C@@H](CC)Oc2ccccc2)CC1 ZINC000020572973 555824476 /nfs/dbraw/zinc/82/44/76/555824476.db2.gz AXQPSOSSSHBHES-DNQXCXABSA-N 1 2 453.583 2.962 50 0 JFAALO COc1cccc(CN2C[C@@H](OCC3CC3)CN(C(=O)[C@@H]3CCCN(c4cccc[nH+]4)C3)CC2=O)c1 ZINC000014536433 555825659 /nfs/dbraw/zinc/82/56/59/555825659.db2.gz QODSYTBYGNZWQV-ILBGXUMGSA-N 1 2 492.620 2.973 50 0 JFAALO Cc1ccc(CNc2cc(C(=O)NCCn3cc[nH+]c3)cc(S(=O)(=O)N3CCCC3)c2)o1 ZINC000014539713 555829659 /nfs/dbraw/zinc/82/96/59/555829659.db2.gz MRYUGQUEYSKAKF-UHFFFAOYSA-N 1 2 457.556 2.611 50 0 JFAALO Cc1ccc(-n2cc(C[N@@H+]3CCN4C(=O)[C@H](CSCc5ccccc5)NC(=O)[C@H]4C3)cn2)cc1 ZINC000014541402 555831606 /nfs/dbraw/zinc/83/16/06/555831606.db2.gz VHODFRFRUZOYKK-BJKOFHAPSA-N 1 2 475.618 2.625 50 0 JFAALO Cc1ccc(-n2cc(C[N@H+]3CCN4C(=O)[C@H](CSCc5ccccc5)NC(=O)[C@H]4C3)cn2)cc1 ZINC000014541402 555831611 /nfs/dbraw/zinc/83/16/11/555831611.db2.gz VHODFRFRUZOYKK-BJKOFHAPSA-N 1 2 475.618 2.625 50 0 JFAALO CCOC(=O)c1ccc(N2C(=O)C[C@H](N3CC[NH+](Cc4ccc(Cl)cc4)CC3)C2=O)cc1 ZINC000022027983 555864148 /nfs/dbraw/zinc/86/41/48/555864148.db2.gz OFWLZCKEIHVNHH-NRFANRHFSA-N 1 2 455.942 2.966 50 0 JFAALO Cc1ccc([C@@H](C[NH+]2CCOCC2)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)cc1 ZINC000022201084 555884648 /nfs/dbraw/zinc/88/46/48/555884648.db2.gz CJXAQGHQUCWAKF-NHCUHLMSSA-N 1 2 477.652 2.647 50 0 JFAALO C[C@H](C(=O)Nc1ccc(OCc2ccccc2)cc1)N1CC[NH+](CC(=O)N2CCCC2)CC1 ZINC000022226182 555885952 /nfs/dbraw/zinc/88/59/52/555885952.db2.gz QQFKPYRQMRQLLJ-OAQYLSRUSA-N 1 2 450.583 2.833 50 0 JFAALO Cc1cccc(OC[C@@H](O)C[NH+]2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c1 ZINC000015346525 555899704 /nfs/dbraw/zinc/89/97/04/555899704.db2.gz MQZYNCCROQBGQJ-SFHVURJKSA-N 1 2 458.502 2.760 50 0 JFAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)NC(C)(C)C)cc1)[N@H+](C)CC3)OCO2 ZINC000015414719 555906208 /nfs/dbraw/zinc/90/62/08/555906208.db2.gz BNGJGHBQNKGNEZ-LJQANCHMSA-N 1 2 464.526 2.505 50 0 biogenic JFAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)NC(C)(C)C)cc1)[N@@H+](C)CC3)OCO2 ZINC000015414719 555906209 /nfs/dbraw/zinc/90/62/09/555906209.db2.gz BNGJGHBQNKGNEZ-LJQANCHMSA-N 1 2 464.526 2.505 50 0 biogenic JFAALO CCCCCNC(=O)c1ccc(-n2nnnc2[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)cc1 ZINC000015414976 555906894 /nfs/dbraw/zinc/90/68/94/555906894.db2.gz OIMYMLQXENCSPT-OAQYLSRUSA-N 1 2 478.553 2.897 50 0 biogenic JFAALO CCCCCNC(=O)c1ccc(-n2nnnc2[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)cc1 ZINC000015414976 555906895 /nfs/dbraw/zinc/90/68/95/555906895.db2.gz OIMYMLQXENCSPT-OAQYLSRUSA-N 1 2 478.553 2.897 50 0 biogenic JFAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1cccc(C(=O)NCc4ccccc4)c1)[N@H+](C)CC3)OCO2 ZINC000015415416 555907364 /nfs/dbraw/zinc/90/73/64/555907364.db2.gz HVFCZNSWASHPPP-QHCPKHFHSA-N 1 2 498.543 2.907 50 0 biogenic JFAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1cccc(C(=O)NCc4ccccc4)c1)[N@@H+](C)CC3)OCO2 ZINC000015415416 555907366 /nfs/dbraw/zinc/90/73/66/555907366.db2.gz HVFCZNSWASHPPP-QHCPKHFHSA-N 1 2 498.543 2.907 50 0 biogenic JFAALO COc1ccc(OCC[NH+]2CCN(C(=O)CN3c4cccc5cccc(c45)S3(=O)=O)CC2)cc1 ZINC000015565981 555916008 /nfs/dbraw/zinc/91/60/08/555916008.db2.gz KWZGGTOEMDVLPD-UHFFFAOYSA-N 1 2 481.574 2.580 50 0 JFAALO COCCN1C(=O)C[C@@](CC(=O)N2CCCC[C@@H]2c2[nH+]ccn2C)(c2ccccc2C)C1=O ZINC000012149435 555921380 /nfs/dbraw/zinc/92/13/80/555921380.db2.gz QOSIOYOSYCPMMH-NLFFAJNJSA-N 1 2 452.555 2.516 50 0 JFAALO Cc1cc(F)ccc1S(=O)(=O)Nc1ccc(C(=O)N2CC[NH+](C[C@@H]3CCCO3)CC2)cc1 ZINC000022386272 555928451 /nfs/dbraw/zinc/92/84/51/555928451.db2.gz HMEJHCYMBWSXDO-NRFANRHFSA-N 1 2 461.559 2.872 50 0 JFAALO COc1cc(Br)c(CC(=O)NCc2ccc(N3CCOCC3)[nH+]c2)cc1OC ZINC000012224976 555944372 /nfs/dbraw/zinc/94/43/72/555944372.db2.gz SMFOGHDKSCOCCT-UHFFFAOYSA-N 1 2 450.333 2.557 50 0 JFAALO CCc1nc2n(n1)C(=O)C([C@@H](c1cccc(Br)c1)N1CC[NH+](CCO)CC1)S2 ZINC000022854602 555960894 /nfs/dbraw/zinc/96/08/94/555960894.db2.gz UZFICQVYXUAZDB-MRXNPFEDSA-N 1 2 466.405 2.521 50 0 JFAALO O=C(CSc1nc(=O)n(CC[NH+]2CCOCC2)c2c1CCCC2)Nc1ccc(Cl)cc1 ZINC000022909123 555966365 /nfs/dbraw/zinc/96/63/65/555966365.db2.gz DCSZIKAPGYGBJD-UHFFFAOYSA-N 1 2 463.003 2.839 50 0 JFAALO Cc1ccc(C)c(NC(=O)CSc2nc(=O)n(CC[NH+]3CCOCC3)c3c2CCCC3)c1 ZINC000022909200 555966946 /nfs/dbraw/zinc/96/69/46/555966946.db2.gz WJZLZZQQGALCAB-UHFFFAOYSA-N 1 2 456.612 2.802 50 0 JFAALO C[C@@H](C(=O)Nc1ccccc1C(=O)c1ccccc1)N1CCC[N@H+](CC(=O)N2CCCC2)CC1 ZINC000022913368 555968419 /nfs/dbraw/zinc/96/84/19/555968419.db2.gz DFMLYVBVLHTRPZ-NRFANRHFSA-N 1 2 462.594 2.875 50 0 JFAALO C[C@@H](C(=O)Nc1ccccc1C(=O)c1ccccc1)N1CCC[N@@H+](CC(=O)N2CCCC2)CC1 ZINC000022913368 555968422 /nfs/dbraw/zinc/96/84/22/555968422.db2.gz DFMLYVBVLHTRPZ-NRFANRHFSA-N 1 2 462.594 2.875 50 0 JFAALO C[C@@H](C(=O)Nc1ccccc1C(F)(F)F)N1CC[NH+](Cc2cc(=O)n3ccccc3n2)CC1 ZINC000022916998 555970597 /nfs/dbraw/zinc/97/05/97/555970597.db2.gz AHQRXCXCUGIUPU-INIZCTEOSA-N 1 2 459.472 2.858 50 0 JFAALO O=C(CN1CC[NH+](Cc2ccc(Cl)cc2)CC1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000022917514 555971005 /nfs/dbraw/zinc/97/10/05/555971005.db2.gz MHYWMLNHQJFXDM-UHFFFAOYSA-N 1 2 477.030 2.881 50 0 JFAALO O=C(CN1CC[NH+](CC(=O)N2CCCC2)CC1)Nc1cc(-c2ccccc2)nn1-c1ccccc1 ZINC000022921559 555975465 /nfs/dbraw/zinc/97/54/65/555975465.db2.gz ADLXZNRWRFRESM-UHFFFAOYSA-N 1 2 472.593 2.718 50 0 JFAALO C[C@@]1(c2cc3ccccc3o2)NC(=O)N(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C1=O ZINC000022928285 555978604 /nfs/dbraw/zinc/97/86/04/555978604.db2.gz BMDVQZVQXQRLPO-VWLOTQADSA-N 1 2 462.506 2.704 50 0 JFAALO O=C(C[NH+]1CCN(Cc2ccc3c(c2)OCO3)CC1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 ZINC000022928683 555979835 /nfs/dbraw/zinc/97/98/35/555979835.db2.gz UACVXQGUHNTKOE-OAQYLSRUSA-N 1 2 465.550 2.668 50 0 JFAALO O=C(CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 ZINC000022928683 555979840 /nfs/dbraw/zinc/97/98/40/555979840.db2.gz UACVXQGUHNTKOE-OAQYLSRUSA-N 1 2 465.550 2.668 50 0 JFAALO Cc1ccc(NC(=O)CN2CC[NH+](CC(=O)N3C[C@@H](C)C[C@H](C)C3)CC2)cc1Br ZINC000022929660 555982111 /nfs/dbraw/zinc/98/21/11/555982111.db2.gz OKDJSMMZNCBJGI-IRXDYDNUSA-N 1 2 465.436 2.818 50 0 JFAALO CC[C@H](NC(=O)CN1CC[NH+](CC(=O)N2CCCCC2)CC1)c1ccc(Br)cc1 ZINC000022930390 555983546 /nfs/dbraw/zinc/98/35/46/555983546.db2.gz PDUQVNLBRDNULX-FQEVSTJZSA-N 1 2 465.436 2.647 50 0 JFAALO Cc1nn(-c2ccc(C)cc2)c(C)c1NC(=O)CN1CC[NH+](CC(=O)N2CCCCCC2)CC1 ZINC000022932490 555985135 /nfs/dbraw/zinc/98/51/35/555985135.db2.gz DJUQMGUTGGVCBE-UHFFFAOYSA-N 1 2 466.630 2.756 50 0 JFAALO CCCCNC(=O)CN1CC[NH+](CCC(=O)Nc2ccccc2C(=O)c2ccccc2)CC1 ZINC000022934250 555987019 /nfs/dbraw/zinc/98/70/19/555987019.db2.gz WQQSECPFSITOLN-UHFFFAOYSA-N 1 2 450.583 2.780 50 0 JFAALO CCCCNC(=O)C[NH+]1CCN(CCC(=O)Nc2ccccc2C(=O)c2ccccc2)CC1 ZINC000022934250 555987022 /nfs/dbraw/zinc/98/70/22/555987022.db2.gz WQQSECPFSITOLN-UHFFFAOYSA-N 1 2 450.583 2.780 50 0 JFAALO CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCC(C)(C)[NH+]3CCOCC3)c2)cc1 ZINC000012521187 555992583 /nfs/dbraw/zinc/99/25/83/555992583.db2.gz KCKWKYGBRINUDD-UHFFFAOYSA-N 1 2 461.584 2.727 50 0 JFAALO Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)OCC(=O)N3CCN(c4cccc[nH+]4)CC3)c2)cc1 ZINC000012521431 555992696 /nfs/dbraw/zinc/99/26/96/555992696.db2.gz GYSYBYMGDUSFBV-UHFFFAOYSA-N 1 2 494.573 2.696 50 0 JFAALO CC(C)[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)NCc1ccc(-n2cc[nH+]c2)nc1 ZINC000012530098 555999985 /nfs/dbraw/zinc/99/99/85/555999985.db2.gz GLOKHPBYWCDIAJ-LJQANCHMSA-N 1 2 492.399 2.649 50 0 JFAALO COc1cc(C)c(C[NH+]2CCN(C(=O)CN3CCO[C@H](c4ccc(F)cc4)C3)CC2)cc1OC ZINC000023057530 556003929 /nfs/dbraw/zinc/00/39/29/556003929.db2.gz JEGOEROKTLEMAJ-VWLOTQADSA-N 1 2 471.573 2.869 50 0 JFAALO CC(C)(CNC(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1)[NH+]1CCOCC1 ZINC000023057047 556003975 /nfs/dbraw/zinc/00/39/75/556003975.db2.gz WBHATRRYGCXOSS-UHFFFAOYSA-N 1 2 455.584 2.906 50 0 JFAALO COc1ccc([C@@H](NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c2[nH+]ccn2C)cc1 ZINC000012535185 556007599 /nfs/dbraw/zinc/00/75/99/556007599.db2.gz VWHVKDWITNVBRS-JOCHJYFZSA-N 1 2 486.569 2.874 50 0 JFAALO O=C(NC[C@H](c1cccc2ccccc21)[NH+]1CCOCC1)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000023107624 556008458 /nfs/dbraw/zinc/00/84/58/556008458.db2.gz XUPPELZYHLPPPA-JOCHJYFZSA-N 1 2 461.518 2.739 50 0 JFAALO CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCC(C)(C)[NH+]3CCOCC3)cc2)cc1 ZINC000012536110 556009023 /nfs/dbraw/zinc/00/90/23/556009023.db2.gz JVFMPTWYGHEXGL-UHFFFAOYSA-N 1 2 461.584 2.727 50 0 JFAALO CCc1ccc(C(=O)N[C@H](c2[nH+]ccn2C)c2ccc(OC)cc2)cc1S(=O)(=O)N1CCOCC1 ZINC000023111100 556010854 /nfs/dbraw/zinc/01/08/54/556010854.db2.gz DDAPDILAJIFCQL-QHCPKHFHSA-N 1 2 498.605 2.531 50 0 JFAALO Cc1ccc(C(=O)N[C@@H](C)c2ccc(-n3cc[nH+]c3)cc2)cc1S(=O)(=O)N1CCOCC1 ZINC000012547999 556025374 /nfs/dbraw/zinc/02/53/74/556025374.db2.gz NYMWKBNYHXZBAB-SFHVURJKSA-N 1 2 454.552 2.693 50 0 JFAALO Cc1ccc(C(=O)N[C@H](C)c2ccc(-n3cc[nH+]c3)cc2)cc1S(=O)(=O)N1CCOCC1 ZINC000012547998 556025398 /nfs/dbraw/zinc/02/53/98/556025398.db2.gz NYMWKBNYHXZBAB-GOSISDBHSA-N 1 2 454.552 2.693 50 0 JFAALO CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N[C@H](c2[nH+]ccn2C)c2ccccc2F)cc1 ZINC000012548303 556025845 /nfs/dbraw/zinc/02/58/45/556025845.db2.gz SPROVSHTKQFGGN-FQEVSTJZSA-N 1 2 480.587 2.658 50 0 JFAALO CC[NH+](CC)CCNC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc3c(c1)OCO3)c2=O ZINC000023212063 556031359 /nfs/dbraw/zinc/03/13/59/556031359.db2.gz YIUOKJOKDAPFRO-UHFFFAOYSA-N 1 2 454.552 2.534 50 0 JFAALO Cc1cnc2c(cccc2S(=O)(=O)N2CCC(C(=O)N3CC[NH+](Cc4ccco4)CC3)CC2)c1 ZINC000012550367 556031324 /nfs/dbraw/zinc/03/13/24/556031324.db2.gz ONFATWRGTUXPOI-UHFFFAOYSA-N 1 2 482.606 2.881 50 0 JFAALO Cn1cc[nH+]c1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)c1cccc(F)c1 ZINC000012551484 556033323 /nfs/dbraw/zinc/03/33/23/556033323.db2.gz UYLYODYMUGIOPP-OAQYLSRUSA-N 1 2 456.543 2.866 50 0 JFAALO CC(C)C[C@@H](C(=O)NC1CC[NH+](CC(=O)Nc2ccccc2)CC1)N1C(=O)[C@@H]2CC=CC[C@@H]2C1=O ZINC000023313827 556040302 /nfs/dbraw/zinc/04/03/02/556040302.db2.gz KHNHXNGGDRDKNR-ZRBLBEILSA-N 1 2 480.609 2.572 50 0 JFAALO CC(=O)N[C@@H](CC(C)C)C(=O)N1CC[NH+](Cc2ccc(-c3noc(-c4cccnc4)n3)cc2)CC1 ZINC000023334367 556044085 /nfs/dbraw/zinc/04/40/85/556044085.db2.gz KBJBKXYEDQTJQP-QHCPKHFHSA-N 1 2 476.581 2.994 50 0 JFAALO CCN1C(=O)C[C@](CC(=O)N2CC[NH+](Cc3ccccn3)CC2)(c2cccc(C(F)(F)F)c2)C1=O ZINC000023338184 556047293 /nfs/dbraw/zinc/04/72/93/556047293.db2.gz CNKXILSMVRRUDV-XMMPIXPASA-N 1 2 488.510 2.852 50 0 JFAALO CCc1ccccc1NC(=O)CN1CC[NH+]([C@@H](C)C(=O)NCCc2ccc(OC)cc2)CC1 ZINC000023376647 556050093 /nfs/dbraw/zinc/05/00/93/556050093.db2.gz AGQHAOSFBYPIOQ-FQEVSTJZSA-N 1 2 452.599 2.561 50 0 JFAALO Cn1cc[nH+]c1[C@@H](NC(=O)c1ccc(CCNS(C)(=O)=O)s1)c1ccc(Cl)cc1 ZINC000012559651 556050345 /nfs/dbraw/zinc/05/03/45/556050345.db2.gz UMVROAIHCMYMSV-KRWDZBQOSA-N 1 2 452.989 2.746 50 0 JFAALO Cc1cccc(C)c1OC[C@H](O)C[NH+]1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 ZINC000023388154 556050963 /nfs/dbraw/zinc/05/09/63/556050963.db2.gz QENFQQAFHZCFPP-LJQANCHMSA-N 1 2 483.428 2.812 50 0 JFAALO CCOc1ccc(OC[C@H](O)C[NH+]2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000023388904 556051445 /nfs/dbraw/zinc/05/14/45/556051445.db2.gz AHIYMPGZJSXZKW-GOSISDBHSA-N 1 2 488.528 2.850 50 0 JFAALO Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CC[NH+](CCOc4ccccc4)CC3)CC2)c(C)c1 ZINC000023641764 556081197 /nfs/dbraw/zinc/08/11/97/556081197.db2.gz VZHWNGKXYLYGOG-UHFFFAOYSA-N 1 2 485.650 2.927 50 0 JFAALO O=C(c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CC[NH+](Cc2ccncc2)CC1 ZINC000023800777 556088549 /nfs/dbraw/zinc/08/85/49/556088549.db2.gz WWRVYJUOSWYDJX-UHFFFAOYSA-N 1 2 476.602 2.787 50 0 JFAALO CCN(CC)S(=O)(=O)c1cc(C(=O)N2CC[NH+](Cc3ccncc3)CC2)ccc1Cl ZINC000023800741 556088627 /nfs/dbraw/zinc/08/86/27/556088627.db2.gz ZHEFEXILQZISPH-UHFFFAOYSA-N 1 2 450.992 2.724 50 0 JFAALO COc1cc(C)c(C[NH+]2CCN(C(=O)CSc3nnc4n3CCCCC4)CC2)cc1OC ZINC000023818382 556089726 /nfs/dbraw/zinc/08/97/26/556089726.db2.gz CSTTVNUNNKALPW-UHFFFAOYSA-N 1 2 459.616 2.767 50 0 JFAALO O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1ccccc1C[NH+]1CCOCC1 ZINC000023846194 556091976 /nfs/dbraw/zinc/09/19/76/556091976.db2.gz COSQCTQFXVFIOX-UHFFFAOYSA-N 1 2 471.623 2.552 50 0 JFAALO CCn1c(C[NH+]2CCN(c3cccc(OC)c3)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000023935964 556102316 /nfs/dbraw/zinc/10/23/16/556102316.db2.gz BZFVNQZMPLURFK-UHFFFAOYSA-N 1 2 457.600 2.637 50 0 JFAALO C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)NCc2ccccc2C[NH+]2CCOCC2)C1=O ZINC000023955633 556103991 /nfs/dbraw/zinc/10/39/91/556103991.db2.gz ARKKIRTWWXBNPY-NDEPHWFRSA-N 1 2 486.572 2.755 50 0 JFAALO C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N[C@H](C[NH+]2CCOCC2)c2ccccc2)C1=O ZINC000023955665 556104028 /nfs/dbraw/zinc/10/40/28/556104028.db2.gz ALAHPTOUFFUBPW-YWEHKCAJSA-N 1 2 486.572 2.797 50 0 JFAALO C[C@H](NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)NCc1ccccc1C[NH+]1CCOCC1 ZINC000023956558 556105597 /nfs/dbraw/zinc/10/55/97/556105597.db2.gz MBMFQGABGQXVGW-INIZCTEOSA-N 1 2 485.528 2.521 50 0 JFAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)c1ccccc1S[C@@H]1CCS(=O)(=O)C1 ZINC000023995215 556115340 /nfs/dbraw/zinc/11/53/40/556115340.db2.gz MCPQRLZUQBJGRG-HXUWFJFHSA-N 1 2 460.621 2.728 50 0 JFAALO COc1ccc([C@H](NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)c2[nH+]ccn2C)cc1 ZINC000024025937 556117354 /nfs/dbraw/zinc/11/73/54/556117354.db2.gz DEWFDSYJCIGGRU-PXNSSMCTSA-N 1 2 474.608 2.797 50 0 JFAALO Cc1ccc(C2=NN(C(=O)CN3CC[NH+](CC(=O)NC(C)(C)C)CC3)[C@@H](c3ccco3)C2)cc1 ZINC000024072213 556118792 /nfs/dbraw/zinc/11/87/92/556118792.db2.gz WJSHEVGYMQDBFU-JOCHJYFZSA-N 1 2 465.598 2.798 50 0 JFAALO COc1ccc(C[NH+]2CCN(C(=O)CCNC(=O)c3ccc(Br)cc3)CC2)cc1 ZINC000024117885 556122619 /nfs/dbraw/zinc/12/26/19/556122619.db2.gz KLOKGROISKOYQD-UHFFFAOYSA-N 1 2 460.372 2.922 50 0 JFAALO COc1ccc(C[NH+]2CCN(C(=O)c3cccc(S(=O)(=O)NCc4ccco4)c3)CC2)cc1OC ZINC000012907726 556126873 /nfs/dbraw/zinc/12/68/73/556126873.db2.gz AHZFHRAYGXCIAR-UHFFFAOYSA-N 1 2 499.589 2.733 50 0 JFAALO O=C(C[N@H+](Cc1ccco1)Cc1ccccc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000012910849 556129820 /nfs/dbraw/zinc/12/98/20/556129820.db2.gz VKAXVLAXPPAOJR-UHFFFAOYSA-N 1 2 467.591 2.956 50 0 JFAALO O=C(C[N@@H+](Cc1ccco1)Cc1ccccc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000012910849 556129822 /nfs/dbraw/zinc/12/98/22/556129822.db2.gz VKAXVLAXPPAOJR-UHFFFAOYSA-N 1 2 467.591 2.956 50 0 JFAALO C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)C[N@@H+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)C1=O ZINC000012911777 556130762 /nfs/dbraw/zinc/13/07/62/556130762.db2.gz BAIVIWRQTUGRNN-JIPXPUAJSA-N 1 2 492.576 2.959 50 0 JFAALO C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)C[N@H+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)C1=O ZINC000012911777 556130765 /nfs/dbraw/zinc/13/07/65/556130765.db2.gz BAIVIWRQTUGRNN-JIPXPUAJSA-N 1 2 492.576 2.959 50 0 JFAALO CC(C)(CNC(=O)C1CCN(C(=O)c2ccc(Br)cc2)CC1)[NH+]1CCOCC1 ZINC000024600858 556137705 /nfs/dbraw/zinc/13/77/05/556137705.db2.gz ULFVFLWHBWPHFN-UHFFFAOYSA-N 1 2 452.393 2.528 50 0 JFAALO CCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1C1=C([n+]2ccc(C)c(C)c2)C(=O)N(CCOC)C1=O ZINC000016571282 556144292 /nfs/dbraw/zinc/14/42/92/556144292.db2.gz IVMIEPSAKSRPCL-UHFFFAOYSA-O 1 2 479.532 2.957 50 0 JFAALO C[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[N@H+](C)Cc1nc2ccccc2s1 ZINC000012942999 556155695 /nfs/dbraw/zinc/15/56/95/556155695.db2.gz HBDPDMMKQICTJD-MRXNPFEDSA-N 1 2 474.608 2.776 50 0 JFAALO C[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[N@@H+](C)Cc1nc2ccccc2s1 ZINC000012942999 556155697 /nfs/dbraw/zinc/15/56/97/556155697.db2.gz HBDPDMMKQICTJD-MRXNPFEDSA-N 1 2 474.608 2.776 50 0 JFAALO COc1ccc([C@H]2CCC[N@@H+]2CC(=O)NN2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)cc1 ZINC000024821664 556156580 /nfs/dbraw/zinc/15/65/80/556156580.db2.gz AKAKWSWTQSFPHA-BWKNWUBXSA-N 1 2 450.539 2.807 50 0 JFAALO COc1ccc([C@H]2CCC[N@H+]2CC(=O)NN2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)cc1 ZINC000024821664 556156584 /nfs/dbraw/zinc/15/65/84/556156584.db2.gz AKAKWSWTQSFPHA-BWKNWUBXSA-N 1 2 450.539 2.807 50 0 JFAALO O=C(c1ccc(CN2C(=O)CCC2=O)cc1)N1CC[NH+](CCOc2ccccc2Cl)CC1 ZINC000024874103 556161859 /nfs/dbraw/zinc/16/18/59/556161859.db2.gz XCKATACMIUSVIF-UHFFFAOYSA-N 1 2 455.942 2.826 50 0 JFAALO Cc1ccc(S(=O)(=O)Nc2nc(CCC(=O)N3CCN(c4cccc[nH+]4)CC3)cs2)cc1 ZINC000016848637 556170428 /nfs/dbraw/zinc/17/04/28/556170428.db2.gz GQRMZUKIXJJPNW-UHFFFAOYSA-N 1 2 471.608 2.929 50 0 JFAALO Cc1ccc(OCC[NH+]2CCN(C(=O)CCC(=O)Nc3nnc(C(F)(F)F)s3)CC2)cc1 ZINC000016956016 556187260 /nfs/dbraw/zinc/18/72/60/556187260.db2.gz LTMZOGUQMYKZDY-UHFFFAOYSA-N 1 2 471.505 2.807 50 0 JFAALO COc1cn(CC(=O)Nc2ccccc2)c(C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1=O ZINC000016974642 556193363 /nfs/dbraw/zinc/19/33/63/556193363.db2.gz WISDIAAGCKUSKH-UHFFFAOYSA-N 1 2 450.514 2.957 50 0 JFAALO COc1cn(CC(=O)Nc2ccccc2F)c(C[NH+]2CCN(c3ccccc3)CC2)cc1=O ZINC000016974759 556193504 /nfs/dbraw/zinc/19/35/04/556193504.db2.gz ZJFCILROTIMXIC-UHFFFAOYSA-N 1 2 450.514 2.957 50 0 JFAALO O=C(c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000013013969 556205264 /nfs/dbraw/zinc/20/52/64/556205264.db2.gz NKCQWQAKTJTENT-UHFFFAOYSA-N 1 2 462.575 2.791 50 0 JFAALO Cc1ccc(CNC(=O)C(=O)NC[C@@H](c2cccnc2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000017041304 556208075 /nfs/dbraw/zinc/20/80/75/556208075.db2.gz XGBSCHJQIHHODV-VWLOTQADSA-N 1 2 457.578 2.686 50 0 JFAALO CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CC[NH+](Cc2c(C)nc3ccccn32)CC1 ZINC000025638331 556228435 /nfs/dbraw/zinc/22/84/35/556228435.db2.gz QYYQFWSLYUDUIH-HSZRJFAPSA-N 1 2 458.566 2.516 50 0 JFAALO CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(Cc2c(C)[nH+]c3ccccn32)CC1 ZINC000025638331 556228437 /nfs/dbraw/zinc/22/84/37/556228437.db2.gz QYYQFWSLYUDUIH-HSZRJFAPSA-N 1 2 458.566 2.516 50 0 JFAALO CCc1cc2c(C[NH+]3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)cc(=O)oc2cc1O ZINC000013037726 556232800 /nfs/dbraw/zinc/23/28/00/556232800.db2.gz QZSGMGDHZSBSKA-QHCPKHFHSA-N 1 2 450.491 2.545 50 0 JFAALO O=C(NCc1ccccc1)C(=O)NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000017179127 556234038 /nfs/dbraw/zinc/23/40/38/556234038.db2.gz MTAFRZNWVNMHKS-DEOSSOPVSA-N 1 2 461.541 2.517 50 0 JFAALO Cn1cccc1C(=O)NC(=O)CSc1nnc(C[NH+]2CCCCC2)n1Cc1ccccc1 ZINC000026236909 556251075 /nfs/dbraw/zinc/25/10/75/556251075.db2.gz YZNOULGXZROEKD-UHFFFAOYSA-N 1 2 452.584 2.700 50 0 JFAALO O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)NCc1ccccc1C[NH+]1CCOCC1 ZINC000026465424 556254795 /nfs/dbraw/zinc/25/47/95/556254795.db2.gz BLYQBHAVBHQIBD-UHFFFAOYSA-N 1 2 498.583 2.631 50 0 JFAALO Cc1cc2[nH+]cn(CN3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)c2cc1C ZINC000013059121 556254860 /nfs/dbraw/zinc/25/48/60/556254860.db2.gz OKOWTDBAMPBMKU-UHFFFAOYSA-N 1 2 456.568 2.778 50 0 JFAALO COC(=O)c1ccc(CNC(=O)[C@@H](C)[NH+]2CCN([C@H](C)c3nc(Cc4ccccc4)no3)CC2)cc1 ZINC000026636057 556258439 /nfs/dbraw/zinc/25/84/39/556258439.db2.gz FRUMOTIMHXRHQH-WOJBJXKFSA-N 1 2 491.592 2.831 50 0 JFAALO CON(C)S(=O)(=O)c1cc(C(=O)N[C@H](c2[nH+]ccn2C)c2ccccc2F)ccc1Cl ZINC000026885520 556265200 /nfs/dbraw/zinc/26/52/00/556265200.db2.gz NDPGRTFURFHSSY-SFHVURJKSA-N 1 2 466.922 2.914 50 0 JFAALO CC[NH+]1CCN(C(=O)[C@H](C)OC(=O)c2cccc(S(=O)(=O)Nc3cccc(Cl)c3)c2)CC1 ZINC000013070404 556267707 /nfs/dbraw/zinc/26/77/07/556267707.db2.gz WSSZBCSKGRSEGK-INIZCTEOSA-N 1 2 479.986 2.850 50 0 JFAALO COc1cc(C[N@H+](C)CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)ccc1OC(F)F ZINC000013074239 556274901 /nfs/dbraw/zinc/27/49/01/556274901.db2.gz GFBRTTZAYZYGAY-UHFFFAOYSA-N 1 2 471.526 2.926 50 0 JFAALO COc1cc(C[N@@H+](C)CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)ccc1OC(F)F ZINC000013074239 556274903 /nfs/dbraw/zinc/27/49/03/556274903.db2.gz GFBRTTZAYZYGAY-UHFFFAOYSA-N 1 2 471.526 2.926 50 0 JFAALO COCCCN1C(=O)c2ccc(C(=O)N[C@@H](c3[nH+]ccn3C)c3ccc(F)cc3)cc2C1=O ZINC000027417472 556278006 /nfs/dbraw/zinc/27/80/06/556278006.db2.gz CUTRWSBYEBMJQF-HXUWFJFHSA-N 1 2 450.470 2.711 50 0 JFAALO C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)N[C@@H](c3[nH+]ccn3C)c3ccccc3F)c2)C[C@@H](C)O1 ZINC000018236736 556314067 /nfs/dbraw/zinc/31/40/67/556314067.db2.gz BMVIJWGKSHZETB-DRSNIGMVSA-N 1 2 486.569 2.877 50 0 JFAALO O=S(=O)(c1cccc2nsnc21)N1CC[NH+](C[C@@H](O)COc2cccc3ccccc32)CC1 ZINC000019078359 556329728 /nfs/dbraw/zinc/32/97/28/556329728.db2.gz MKQMTHYTTLPKHN-GOSISDBHSA-N 1 2 484.603 2.591 50 0 JFAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccccc1)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 ZINC000013120211 556332506 /nfs/dbraw/zinc/33/25/06/556332506.db2.gz YIQKEKCEVKSLOR-SFHVURJKSA-N 1 2 471.608 2.866 50 0 JFAALO COc1ccccc1CNC(=O)c1c(OC)cc(=O)n2c1CC[N@H+](Cc1ccccc1F)CC2 ZINC000019228457 556336140 /nfs/dbraw/zinc/33/61/40/556336140.db2.gz NULCIPUZEGYQCU-UHFFFAOYSA-N 1 2 465.525 2.993 50 0 JFAALO COc1ccccc1CNC(=O)c1c(OC)cc(=O)n2c1CC[N@@H+](Cc1ccccc1F)CC2 ZINC000019228457 556336141 /nfs/dbraw/zinc/33/61/41/556336141.db2.gz NULCIPUZEGYQCU-UHFFFAOYSA-N 1 2 465.525 2.993 50 0 JFAALO O=C(NCc1ccc(Cn2cc[nH+]c2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 ZINC000028695323 556339868 /nfs/dbraw/zinc/33/98/68/556339868.db2.gz NIWBMKGEPACQDG-FQEVSTJZSA-N 1 2 456.543 2.788 50 0 JFAALO COC(=O)c1[nH]c2ccccc2c1NC(=O)[C@H](C)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000019372318 556347509 /nfs/dbraw/zinc/34/75/09/556347509.db2.gz ARRZZKMPMOZTHY-INIZCTEOSA-N 1 2 464.522 2.828 50 0 JFAALO COc1ccc([C@H](NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCCC3)c2[nH+]ccn2C)cc1 ZINC000029133319 556347682 /nfs/dbraw/zinc/34/76/82/556347682.db2.gz KXLHUORRBJHRKI-DEOSSOPVSA-N 1 2 482.606 2.882 50 0 JFAALO O=S(=O)(c1cccc(C(F)(F)F)c1)N1CC[NH+](C[C@H](O)COCc2ccccc2)CC1 ZINC000013131556 556357812 /nfs/dbraw/zinc/35/78/12/556357812.db2.gz IPGUCOALZBVRII-IBGZPJMESA-N 1 2 458.502 2.589 50 0 JFAALO Cc1cnc(SCC[NH+]2CCOCC2)nc1[C@@H]1CCCN(C(=O)[C@@H]2Cc3ccccc3O2)C1 ZINC000019739831 556363524 /nfs/dbraw/zinc/36/35/24/556363524.db2.gz GDCWXJLZVKIVDW-IRLDBZIGSA-N 1 2 468.623 2.919 50 0 JFAALO CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=S)N2CC[NH+]2CCOCC2)cc1 ZINC000019810016 556380560 /nfs/dbraw/zinc/38/05/60/556380560.db2.gz ODQFOTPJIZJIKM-QFIPXVFZSA-N 1 2 482.606 2.748 50 0 JFAALO NS(=O)(=O)c1ccc(OCC[NH+]2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1 ZINC000030914201 556388037 /nfs/dbraw/zinc/38/80/37/556388037.db2.gz AWDNEKCVHUXGIN-UHFFFAOYSA-N 1 2 464.897 2.602 50 0 JFAALO COc1cn(-c2cccc(C(F)(F)F)c2)nc1C(=O)OCC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000031252733 556395117 /nfs/dbraw/zinc/39/51/17/556395117.db2.gz FVWICVWVMPUPFT-UHFFFAOYSA-N 1 2 489.454 2.800 50 0 JFAALO CC[N@H+](CCOc1ccc(S(=O)(=O)N(C)C)cc1)Cc1nc2cc(Cl)ccc2c(=O)[nH]1 ZINC000031469070 556397415 /nfs/dbraw/zinc/39/74/15/556397415.db2.gz NVVBEIMSEHAQGE-UHFFFAOYSA-N 1 2 464.975 2.728 50 0 JFAALO CC[N@@H+](CCOc1ccc(S(=O)(=O)N(C)C)cc1)Cc1nc2cc(Cl)ccc2c(=O)[nH]1 ZINC000031469070 556397417 /nfs/dbraw/zinc/39/74/17/556397417.db2.gz NVVBEIMSEHAQGE-UHFFFAOYSA-N 1 2 464.975 2.728 50 0 JFAALO O=C(c1ccccc1CN1C(=O)CNC1=O)N1CC[NH+](Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000032879842 556520898 /nfs/dbraw/zinc/52/08/98/556520898.db2.gz PBMBDFFCRQKNTA-UHFFFAOYSA-N 1 2 460.456 2.715 50 0 JFAALO NC(=O)[C@H](Sc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cn1)c1ccccc1 ZINC000032882450 556521682 /nfs/dbraw/zinc/52/16/82/556521682.db2.gz DUHXJMGXMFAEEZ-HSZRJFAPSA-N 1 2 482.631 2.907 50 0 JFAALO CC(C)N(Cc1[nH+]ccn1C)C(=O)C[C@@H]1C(=O)NCCN1Cc1ccccc1C(F)(F)F ZINC000011936625 562957928 /nfs/dbraw/zinc/95/79/28/562957928.db2.gz SROWJIUANKNUAX-GOSISDBHSA-N 1 2 451.493 2.567 50 0 JFAALO Cc1noc(/C=C/[NH+](C)C)c1S(=O)(=O)N1CCC[C@H](C(=O)NCCc2ccc(C)cc2)C1 ZINC000049694014 563203125 /nfs/dbraw/zinc/20/31/25/563203125.db2.gz ZCDMTGBGCZKPRH-IURSYISVSA-N 1 2 460.600 2.583 50 0 JFAALO CCOc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3c(C)noc3/C=C/[NH+](C)C)C2)cc1 ZINC000049693986 563203160 /nfs/dbraw/zinc/20/31/60/563203160.db2.gz HQSVGOZCJXSDOS-ABDJAZHISA-N 1 2 462.572 2.953 50 0 JFAALO Cc1ccc(CNC(=O)C(=O)NC[C@H](c2cccnc2)[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000056896235 563206260 /nfs/dbraw/zinc/20/62/60/563206260.db2.gz YMTUFCXNPBMDFD-RUZDIDTESA-N 1 2 475.568 2.825 50 0 JFAALO COc1ccccc1N1CC[NH+]([C@@H](CNC(=O)C(=O)NCc2ccc(F)cc2)c2cccnc2)CC1 ZINC000059547230 563209111 /nfs/dbraw/zinc/20/91/11/563209111.db2.gz QOAYUAYTLUXZFG-DEOSSOPVSA-N 1 2 491.567 2.525 50 0 JFAALO COc1ccc(CNC(=O)C(=O)NC[C@@H](c2ccco2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000056945217 569592571 /nfs/dbraw/zinc/59/25/71/569592571.db2.gz YPIVOACWJFOINE-QHCPKHFHSA-N 1 2 462.550 2.584 50 0 JFAALO COc1ccc(CCNC(=O)C(=O)NC[C@@H](c2ccco2)[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000056945577 569592723 /nfs/dbraw/zinc/59/27/23/569592723.db2.gz QHQMCKVSIDXRKT-DEOSSOPVSA-N 1 2 494.567 2.766 50 0 JFAALO COc1ccccc1CNC(=O)C(=O)NC[C@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000056945604 569592755 /nfs/dbraw/zinc/59/27/55/569592755.db2.gz ASSQWZYPNDKZCN-JOCHJYFZSA-N 1 2 480.540 2.723 50 0 JFAALO Cc1ccccc1Cn1c(N2CC[NH+](Cc3cccc(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000056952628 569593279 /nfs/dbraw/zinc/59/32/79/569593279.db2.gz YVLPKCIRCBXAQO-UHFFFAOYSA-N 1 2 478.984 2.756 50 0 JFAALO Cc1ccc(Cn2c(N3CC[NH+](Cc4ccccc4Cl)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000056952667 569593395 /nfs/dbraw/zinc/59/33/95/569593395.db2.gz VTXWZPOLRYORST-UHFFFAOYSA-N 1 2 478.984 2.756 50 0 JFAALO Cn1c2nc(N3CC[NH+](Cc4ccccc4F)CC3)n(Cc3ccccc3Cl)c2c(=O)[nH]c1=O ZINC000056952739 569593403 /nfs/dbraw/zinc/59/34/03/569593403.db2.gz ZZUFOGYRUQEZFT-UHFFFAOYSA-N 1 2 482.947 2.586 50 0 JFAALO O=C(COc1coc(C[NH+]2CCN(c3cccc(Cl)c3)CC2)cc1=O)NCc1ccco1 ZINC000057360748 569599281 /nfs/dbraw/zinc/59/92/81/569599281.db2.gz KMDGXNSRGLKUFZ-UHFFFAOYSA-N 1 2 457.914 2.904 50 0 JFAALO COC(=O)C1C(C[NH+]2CCN(c3ccc(C)cc3)CC2)=NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 ZINC000057414507 569600009 /nfs/dbraw/zinc/60/00/09/569600009.db2.gz UAWYYLKADQIIAG-XMMPIXPASA-N 1 2 480.565 2.615 50 0 JFAALO CCOC(=O)C1=C(C[NH+]2CCN(c3ccc(C)cc3)CC2)NC(=O)N[C@H]1c1cccc(OC)c1 ZINC000057414812 569600252 /nfs/dbraw/zinc/60/02/52/569600252.db2.gz RQGQUFSBKAOQSV-DEOSSOPVSA-N 1 2 464.566 2.997 50 0 JFAALO C[C@@H](Sc1nnc(C[NH+]2CCCC2)n1-c1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000008725873 569600352 /nfs/dbraw/zinc/60/03/52/569600352.db2.gz PHYZPFKIFRNDCE-MRXNPFEDSA-N 1 2 486.623 2.630 50 0 JFAALO C[C@H](Sc1nnc(C[NH+]2CCCC2)n1-c1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000008725872 569600461 /nfs/dbraw/zinc/60/04/61/569600461.db2.gz PHYZPFKIFRNDCE-INIZCTEOSA-N 1 2 486.623 2.630 50 0 JFAALO CCOc1ccc([C@H]2NC(=O)N=C(C[NH+]3CCN(c4ccccc4)CC3)C2C(=O)OC)cc1 ZINC000057415367 569600805 /nfs/dbraw/zinc/60/08/05/569600805.db2.gz PLWJOYQPDLGMME-HSZRJFAPSA-N 1 2 450.539 2.689 50 0 JFAALO CCOc1ccc([C@@H]2NC(=O)N=C(C[NH+]3CCN(c4cccc(C)c4)CC3)C2C(=O)OC)cc1 ZINC000057415374 569600828 /nfs/dbraw/zinc/60/08/28/569600828.db2.gz WKOREDAYVLENIM-DEOSSOPVSA-N 1 2 464.566 2.997 50 0 JFAALO CCOc1ccc([C@H]2NC(=O)N=C(C[NH+]3CCN(c4ccccc4OC)CC3)C2C(=O)OC)cc1 ZINC000057415390 569600878 /nfs/dbraw/zinc/60/08/78/569600878.db2.gz RSQHGBFZEXKZTQ-XMMPIXPASA-N 1 2 480.565 2.697 50 0 JFAALO O=C(C1CCC1)N1CCc2cc(S(=O)(=O)NCC[NH+]3CCN(c4ccccc4F)CC3)ccc21 ZINC000061943425 569609354 /nfs/dbraw/zinc/60/93/54/569609354.db2.gz FQARDFZKKUJJKS-UHFFFAOYSA-N 1 2 486.613 2.615 50 0 JFAALO COc1ccc(C(=O)N2CC[NH+](C[C@@H]3CCCO3)CC2)cc1S(=O)(=O)N1CCCc2ccccc21 ZINC000032987905 569609725 /nfs/dbraw/zinc/60/97/25/569609725.db2.gz GXVPDNVETLSCNP-QFIPXVFZSA-N 1 2 499.633 2.774 50 0 JFAALO O=C(N[C@@H]1CS(=O)(=O)C[C@H]1[NH+]1CCCC1)c1ccc(COc2ccc(Br)cc2)o1 ZINC000062606694 569612973 /nfs/dbraw/zinc/61/29/73/569612973.db2.gz IGSRFMWFODJDPR-QZTJIDSGSA-N 1 2 483.384 2.612 50 0 JFAALO O=C(N[C@H]1CS(=O)(=O)C[C@H]1[NH+]1CCCC1)c1ccc(COc2ccc(Br)cc2)o1 ZINC000062606703 569613031 /nfs/dbraw/zinc/61/30/31/569613031.db2.gz IGSRFMWFODJDPR-ZWKOTPCHSA-N 1 2 483.384 2.612 50 0 JFAALO CC(C)Nc1ncnc2c1ncn2C[NH+]1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 ZINC000062626362 569613760 /nfs/dbraw/zinc/61/37/60/569613760.db2.gz APPVDZDUTRVYJD-UHFFFAOYSA-N 1 2 479.976 2.626 50 0 JFAALO COc1ccc(NC(=O)C(=O)NC[C@H](c2cccnc2)[NH+]2CCN(c3ccccc3)CC2)cc1OC ZINC000063541116 569615492 /nfs/dbraw/zinc/61/54/92/569615492.db2.gz IYZIHNPJQXESQQ-HSZRJFAPSA-N 1 2 489.576 2.717 50 0 JFAALO O=C(c1cc(-c2cccs2)n([C@@H]2CCS(=O)(=O)C2)n1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000033325381 569623704 /nfs/dbraw/zinc/62/37/04/569623704.db2.gz YYEJUNMXKBQEHD-LJQANCHMSA-N 1 2 470.620 2.929 50 0 JFAALO Cc1ccc(N2CCN(c3nc(N(C)C)c4c([nH+]3)CCN(S(=O)(=O)c3ccccc3)C4)CC2)cc1 ZINC000034676826 569641607 /nfs/dbraw/zinc/64/16/07/569641607.db2.gz JTFQMOFMUSQDNC-UHFFFAOYSA-N 1 2 492.649 2.925 50 0 JFAALO COc1cc(C(=O)N(CC(C)C)C[C@@H]2C[N@H+](C[C@H](O)COC(C)(C)C)CCO2)cc(OC)c1OC ZINC000034691323 569645894 /nfs/dbraw/zinc/64/58/94/569645894.db2.gz XQAGLLOSYFNWIV-SFTDATJTSA-N 1 2 496.645 2.687 50 0 JFAALO COc1cc(C(=O)N(CC(C)C)C[C@@H]2C[N@@H+](C[C@H](O)COC(C)(C)C)CCO2)cc(OC)c1OC ZINC000034691323 569645895 /nfs/dbraw/zinc/64/58/95/569645895.db2.gz XQAGLLOSYFNWIV-SFTDATJTSA-N 1 2 496.645 2.687 50 0 JFAALO Cc1nc(-c2cc(S(=O)(=O)N3CC[NH+](C)CC3)c(C)n2C)sc1C(=O)N1CCCCCC1 ZINC000065036307 569653366 /nfs/dbraw/zinc/65/33/66/569653366.db2.gz RVQTYZUGXQWHFI-UHFFFAOYSA-N 1 2 479.672 2.718 50 0 JFAALO O=C(CCc1nc2onc(-c3ccc(F)cc3)c2c(N2CCCCC2)n1)NCC[NH+]1CCOCC1 ZINC000065056136 569654079 /nfs/dbraw/zinc/65/40/79/569654079.db2.gz MMECQDSUTBKRSJ-UHFFFAOYSA-N 1 2 482.560 2.795 50 0 JFAALO COc1cccc(CC(=O)N2CCc3[nH+]c(N4CCC(C)CC4)nc(N4CCOCC4)c3C2)c1 ZINC000034756519 569656411 /nfs/dbraw/zinc/65/64/11/569656411.db2.gz LLYUJXXEXWSEKL-UHFFFAOYSA-N 1 2 465.598 2.686 50 0 JFAALO COc1cc(-c2nnc(CCC(=O)N3CC[NH+](C)CC3)c(=O)[nH]2)ccc1OCc1ccccc1F ZINC000034766470 569658597 /nfs/dbraw/zinc/65/85/97/569658597.db2.gz VYANGGLGNDVZKU-UHFFFAOYSA-N 1 2 481.528 2.678 50 0 JFAALO COc1ccc(C(=O)NCc2ccccc2)cc1S(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000034856309 569667447 /nfs/dbraw/zinc/66/74/47/569667447.db2.gz VXSHRNPWPJZOFK-UHFFFAOYSA-N 1 2 466.563 2.531 50 0 JFAALO COc1cc(NC(=O)c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)c(OC)cc1Cl ZINC000034887529 569668984 /nfs/dbraw/zinc/66/89/84/569668984.db2.gz JNFRXZMTZRAOSV-UHFFFAOYSA-N 1 2 453.948 2.546 50 0 JFAALO Cc1sc2nc(CSc3ccc(S(=O)(=O)N4CC[NH+](C)CC4)cn3)nc(N)c2c1C ZINC000035269259 569679208 /nfs/dbraw/zinc/67/92/08/569679208.db2.gz CKWNGRVEPQIYGS-UHFFFAOYSA-N 1 2 464.642 2.514 50 0 JFAALO CCOc1cc([C@H]2NC(=O)N=C(C[NH+]3CCN(c4cccc(C)c4)CC3)C2C(=O)OC)ccc1O ZINC000067285698 569683613 /nfs/dbraw/zinc/68/36/13/569683613.db2.gz OGRMMIVYNHVRMI-XMMPIXPASA-N 1 2 480.565 2.703 50 0 JFAALO CCOC(=O)C1=C(C[NH+]2CCN(c3cccc(C)c3)CC2)NC(=O)N[C@H]1c1ccccc1OC ZINC000067287501 569684470 /nfs/dbraw/zinc/68/44/70/569684470.db2.gz DZOBABDCBKWZEQ-DEOSSOPVSA-N 1 2 464.566 2.997 50 0 JFAALO CCOC(=O)C1=C(C[NH+]2CCN(c3ccccc3)CC2)NC(=O)N[C@@H]1c1ccccc1OC ZINC000067287492 569684509 /nfs/dbraw/zinc/68/45/09/569684509.db2.gz KPXDCOMSKSCUFI-HSZRJFAPSA-N 1 2 450.539 2.689 50 0 JFAALO CCOC(=O)C1=C(C[NH+]2CCN(c3ccccc3C)CC2)NC(=O)N[C@H]1c1ccccc1OC ZINC000067287627 569684743 /nfs/dbraw/zinc/68/47/43/569684743.db2.gz ZVFHNDSDTAZSCW-DEOSSOPVSA-N 1 2 464.566 2.997 50 0 JFAALO COc1ccc(C[NH+]2CCN(C(=O)CN3c4ccccc4C(C)(C)C3=O)CC2)c(OC)c1OC ZINC000035398877 569689167 /nfs/dbraw/zinc/68/91/67/569689167.db2.gz ZFRUOZIQPRUBLP-UHFFFAOYSA-N 1 2 467.566 2.681 50 0 JFAALO O=C(C[NH+]1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2)Nc1ccc2c(c1)OCCO2 ZINC000035430839 569695106 /nfs/dbraw/zinc/69/51/06/569695106.db2.gz XBRCKPKQSCCPCG-UHFFFAOYSA-N 1 2 499.365 2.570 50 0 JFAALO COc1ccc(-c2noc(N3CCC(C(=O)N4CCN(c5cccc[nH+]5)CC4)CC3)n2)cc1OC ZINC000035447363 569696029 /nfs/dbraw/zinc/69/60/29/569696029.db2.gz YMSPFYXHZSFQBM-UHFFFAOYSA-N 1 2 478.553 2.714 50 0 JFAALO CCc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)c(Br)c1 ZINC000035535728 569702061 /nfs/dbraw/zinc/70/20/61/569702061.db2.gz ZYUQMJTYBQGWPJ-UHFFFAOYSA-N 1 2 496.427 2.965 50 0 JFAALO CCOC(=O)[C@H](C)N(CC[NH+]1CCOCC1)CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1 ZINC000035844734 569715205 /nfs/dbraw/zinc/71/52/05/569715205.db2.gz UXAJGUUXEMBBKN-QHCPKHFHSA-N 1 2 485.625 2.745 50 0 JFAALO COc1ccc(-n2nc3nc(NCC[NH+]4CCOCC4)nc(-c4ccc(F)cc4)c3c2N)cc1 ZINC000035930016 569731402 /nfs/dbraw/zinc/73/14/02/569731402.db2.gz SXCMIELMNMZUQQ-UHFFFAOYSA-N 1 2 463.517 2.957 50 0 JFAALO COc1ccc(C2=NN(C(=O)CN(CC[NH+]3CCOCC3)C(C)=O)[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000035948194 569735143 /nfs/dbraw/zinc/73/51/43/569735143.db2.gz TZRHCXIFBLICMU-AREMUKBSSA-N 1 2 478.593 2.862 50 0 JFAALO Cc1ccc(C2=NN(C(=O)CN3CC[NH+](CC(=O)N4CCCC4)CC3)[C@H](c3ccco3)C2)cc1 ZINC000096179159 569737047 /nfs/dbraw/zinc/73/70/47/569737047.db2.gz DDPCAZVBPDSUPI-QHCPKHFHSA-N 1 2 463.582 2.506 50 0 JFAALO COc1cccc(C2=NN(C(=O)CN(CC[NH+]3CCOCC3)C(C)=O)[C@@H](c3ccc(C)cc3)C2)c1 ZINC000035962018 569737365 /nfs/dbraw/zinc/73/73/65/569737365.db2.gz ZZFPYQHOJFPVOM-AREMUKBSSA-N 1 2 478.593 2.862 50 0 JFAALO CCNC(=O)N1CCC[N@H+](CC2=C(C(=O)OCC)[C@H](c3ccccc3Cl)NC(=O)N2C)CC1 ZINC000035992878 569745162 /nfs/dbraw/zinc/74/51/62/569745162.db2.gz FJBWSJFJTXIZOQ-FQEVSTJZSA-N 1 2 477.993 2.591 50 0 JFAALO CCNC(=O)N1CCC[N@@H+](CC2=C(C(=O)OCC)[C@H](c3ccccc3Cl)NC(=O)N2C)CC1 ZINC000035992878 569745163 /nfs/dbraw/zinc/74/51/63/569745163.db2.gz FJBWSJFJTXIZOQ-FQEVSTJZSA-N 1 2 477.993 2.591 50 0 JFAALO CCNC(=O)N1CCC[N@H+](CC2=C(C(=O)OCC)[C@@H](c3cccc(C)c3)NC(=O)N2CC)CC1 ZINC000036013960 569748871 /nfs/dbraw/zinc/74/88/71/569748871.db2.gz JRMNJMIIYMHDLU-JOCHJYFZSA-N 1 2 471.602 2.636 50 0 JFAALO CCNC(=O)N1CCC[N@@H+](CC2=C(C(=O)OCC)[C@@H](c3cccc(C)c3)NC(=O)N2CC)CC1 ZINC000036013960 569748872 /nfs/dbraw/zinc/74/88/72/569748872.db2.gz JRMNJMIIYMHDLU-JOCHJYFZSA-N 1 2 471.602 2.636 50 0 JFAALO CCc1c(C(=O)OC)sc2nc(C[N@H+](C[C@@H](O)COCc3ccccc3)C3CC3)[nH]c(=O)c12 ZINC000036206740 569757076 /nfs/dbraw/zinc/75/70/76/569757076.db2.gz QKCCURZBTZGNDW-QGZVFWFLSA-N 1 2 471.579 2.876 50 0 JFAALO CCc1c(C(=O)OC)sc2nc(C[N@@H+](C[C@@H](O)COCc3ccccc3)C3CC3)[nH]c(=O)c12 ZINC000036206740 569757077 /nfs/dbraw/zinc/75/70/77/569757077.db2.gz QKCCURZBTZGNDW-QGZVFWFLSA-N 1 2 471.579 2.876 50 0 JFAALO O=C(COCc1ccccc1)N1CC[NH+]([C@H](C(=O)NCc2ccccn2)C2CCCC2)CC1 ZINC000036253390 569758642 /nfs/dbraw/zinc/75/86/42/569758642.db2.gz JYOXAEGVCGQLFS-VWLOTQADSA-N 1 2 450.583 2.618 50 0 JFAALO COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1NC(=O)c1cccc(-n2cccc2)c1 ZINC000036385378 569773999 /nfs/dbraw/zinc/77/39/99/569773999.db2.gz YAZUVPKBWCHJBO-UHFFFAOYSA-N 1 2 454.552 2.674 50 0 JFAALO C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)C[N@@H+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)C1=O ZINC000036446774 569776006 /nfs/dbraw/zinc/77/60/06/569776006.db2.gz BAIVIWRQTUGRNN-KDYSTLNUSA-N 1 2 492.576 2.959 50 0 JFAALO C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)C[N@H+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)C1=O ZINC000036446774 569776008 /nfs/dbraw/zinc/77/60/08/569776008.db2.gz BAIVIWRQTUGRNN-KDYSTLNUSA-N 1 2 492.576 2.959 50 0 JFAALO Cc1noc(C)c1COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)cc1 ZINC000036447708 569776083 /nfs/dbraw/zinc/77/60/83/569776083.db2.gz DXJMPJXIECSEAN-UHFFFAOYSA-N 1 2 498.605 2.988 50 0 JFAALO Cc1cc(C(=O)CSc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cn2)c(C)n1C[C@H]1CCCO1 ZINC000036451020 569776211 /nfs/dbraw/zinc/77/62/11/569776211.db2.gz JIUBDZBMEDOLAB-LJQANCHMSA-N 1 2 492.667 2.590 50 0 JFAALO C[C@@H](Sc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1)C(=O)N[C@H]1CCCc2ccccc21 ZINC000037183519 569781608 /nfs/dbraw/zinc/78/16/08/569781608.db2.gz OGIANUOYFQGXRZ-UTKZUKDTSA-N 1 2 474.652 2.692 50 0 JFAALO COCCN(CCC(=O)NCC[NH+]1CCOCC1)c1nc(-c2ccco2)nc2cc(Cl)ccc21 ZINC000037384338 569785620 /nfs/dbraw/zinc/78/56/20/569785620.db2.gz BBPVPKAONFXKFQ-UHFFFAOYSA-N 1 2 487.988 2.835 50 0 JFAALO COc1ccc2[nH]c3c([nH]c(=S)n(CCC(=O)N4CCN(c5cccc[nH+]5)CC4)c3=O)c2c1 ZINC000101496368 569800579 /nfs/dbraw/zinc/80/05/79/569800579.db2.gz DIUFWGLFBSPLAJ-UHFFFAOYSA-N 1 2 464.551 2.683 50 0 JFAALO O=S(=O)(c1cccc(Cl)c1Cl)N1CC[NH+](CCCc2nnnn2-c2ccccc2)CC1 ZINC000040153423 569820559 /nfs/dbraw/zinc/82/05/59/569820559.db2.gz LGOICGYTIXYKBP-UHFFFAOYSA-N 1 2 481.409 2.908 50 0 JFAALO COC(=O)/C=C1/SCC(=O)N1CCC[NH+]1CCN(C(=O)c2cccc3ccccc32)CC1 ZINC000102771702 569823430 /nfs/dbraw/zinc/82/34/30/569823430.db2.gz CUQKKTCFIMWXEL-CJLVFECKSA-N 1 2 453.564 2.578 50 0 JFAALO C[C@H](C[NH+]1CCOCC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2 ZINC000195665671 569873596 /nfs/dbraw/zinc/87/35/96/569873596.db2.gz YJTIVWXPKFBIPZ-HGEZZUASSA-N 1 2 453.627 2.767 50 0 JFAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1ccccc1OCC ZINC000226945658 570039464 /nfs/dbraw/zinc/03/94/64/570039464.db2.gz NVGDSRQUOXYCCK-IIBYNOLFSA-N 1 2 459.543 2.532 50 0 JFAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1ccccc1OCC ZINC000226945658 570039466 /nfs/dbraw/zinc/03/94/66/570039466.db2.gz NVGDSRQUOXYCCK-IIBYNOLFSA-N 1 2 459.543 2.532 50 0 JFAALO CCOC(=O)C1C(C[N@H+]2CCC[C@@H](C(=O)OCC)C2)=NC(=O)N[C@@H]1c1ccccc1OCC ZINC000226945658 570039468 /nfs/dbraw/zinc/03/94/68/570039468.db2.gz NVGDSRQUOXYCCK-IIBYNOLFSA-N 1 2 459.543 2.532 50 0 JFAALO CCOC(=O)C1C(C[N@@H+]2CCC[C@@H](C(=O)OCC)C2)=NC(=O)N[C@@H]1c1ccccc1OCC ZINC000226945658 570039469 /nfs/dbraw/zinc/03/94/69/570039469.db2.gz NVGDSRQUOXYCCK-IIBYNOLFSA-N 1 2 459.543 2.532 50 0 JFAALO COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@]21C(=O)Nc2ccc(Cl)cc21 ZINC000230022678 570043523 /nfs/dbraw/zinc/04/35/23/570043523.db2.gz VWQFHLSYXDDIMQ-YDLHNXBPSA-N 1 2 465.893 2.558 50 0 JFAALO COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@]21C(=O)Nc2ccc(Cl)cc21 ZINC000230022678 570043524 /nfs/dbraw/zinc/04/35/24/570043524.db2.gz VWQFHLSYXDDIMQ-YDLHNXBPSA-N 1 2 465.893 2.558 50 0 JFAALO O=C(c1ccc(F)cc1)N(CC1CC1)C[C@H]1C[N@H+](C[C@H](O)COCc2ccccc2)CCO1 ZINC000230150579 570045955 /nfs/dbraw/zinc/04/59/55/570045955.db2.gz FBWVPOASIZYBBN-LOSJGSFVSA-N 1 2 456.558 2.956 50 0 JFAALO O=C(c1ccc(F)cc1)N(CC1CC1)C[C@H]1C[N@@H+](C[C@H](O)COCc2ccccc2)CCO1 ZINC000230150579 570045956 /nfs/dbraw/zinc/04/59/56/570045956.db2.gz FBWVPOASIZYBBN-LOSJGSFVSA-N 1 2 456.558 2.956 50 0 JFAALO O=C(c1ccoc1)N1CC[NH+]([C@@H]2CCCC[C@H]2NS(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000238901338 570047777 /nfs/dbraw/zinc/04/77/77/570047777.db2.gz LKYXCQICCPNKJE-WOJBJXKFSA-N 1 2 451.976 2.981 50 0 JFAALO CCCn1c2ccc(S(=O)(=O)N(C)C)cc2nc1C[N@@H+]1CCC[C@@H]1CN1C[C@H](C)O[C@@H](C)C1 ZINC000245225597 570054746 /nfs/dbraw/zinc/05/47/46/570054746.db2.gz YXHWKPYAVWPRED-SLFFLAALSA-N 1 2 477.675 2.770 50 0 JFAALO CCCn1c2ccc(S(=O)(=O)N(C)C)cc2nc1C[N@H+]1CCC[C@@H]1CN1C[C@H](C)O[C@@H](C)C1 ZINC000245225597 570054748 /nfs/dbraw/zinc/05/47/48/570054748.db2.gz YXHWKPYAVWPRED-SLFFLAALSA-N 1 2 477.675 2.770 50 0 JFAALO O=C(Nc1nc2c(s1)C(=O)C[C@@H](C(=O)N1CCN(c3cccc[nH+]3)CC1)C2)c1ccccc1 ZINC000299761733 570174713 /nfs/dbraw/zinc/17/47/13/570174713.db2.gz XTIYUMPZTYVAFM-KRWDZBQOSA-N 1 2 461.547 2.884 50 0 JFAALO COc1cc(=O)n2c(c1C(=O)N(C)Cc1nccs1)CC[N@@H+](C/C=C/c1ccco1)CC2 ZINC000299788821 570176771 /nfs/dbraw/zinc/17/67/71/570176771.db2.gz VZEHYMMAJFLGQB-HWKANZROSA-N 1 2 454.552 2.750 50 0 JFAALO COc1cc(=O)n2c(c1C(=O)N(C)Cc1nccs1)CC[N@H+](C/C=C/c1ccco1)CC2 ZINC000299788821 570176772 /nfs/dbraw/zinc/17/67/72/570176772.db2.gz VZEHYMMAJFLGQB-HWKANZROSA-N 1 2 454.552 2.750 50 0 JFAALO COc1c2c(cc3c1[C@@H](c1c(=O)[nH]c(=O)n(-c4ccc(C)c(C)c4)c1O)[N@H+](C)CC3)OCO2 ZINC000001318110 194083810 /nfs/dbraw/zinc/08/38/10/194083810.db2.gz QRLXTXLTQAOOBH-IBGZPJMESA-N 1 2 451.479 2.575 50 0 biogenic JFAALO COc1c2c(cc3c1[C@@H](c1c(=O)[nH]c(=O)n(-c4ccc(C)c(C)c4)c1O)[N@@H+](C)CC3)OCO2 ZINC000001318110 194083813 /nfs/dbraw/zinc/08/38/13/194083813.db2.gz QRLXTXLTQAOOBH-IBGZPJMESA-N 1 2 451.479 2.575 50 0 biogenic JFAALO CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CC[N@@H+](C)C4)cc2)CC1 ZINC000003006950 194202330 /nfs/dbraw/zinc/20/23/30/194202330.db2.gz UGRRWFRETRXUPS-UHFFFAOYSA-N 1 2 476.624 2.508 50 0 JFAALO CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CC[N@H+](C)C4)cc2)CC1 ZINC000003006950 194202333 /nfs/dbraw/zinc/20/23/33/194202333.db2.gz UGRRWFRETRXUPS-UHFFFAOYSA-N 1 2 476.624 2.508 50 0 JFAALO CC[NH+]1CCN(c2nc3c(S(=O)(=O)c4ccc(C)c(C)c4)nnn3c3ccccc32)CC1 ZINC000009152501 194569213 /nfs/dbraw/zinc/56/92/13/194569213.db2.gz HUNUJIQZVKGBBP-UHFFFAOYSA-N 1 2 450.568 2.869 50 0 JFAALO NC(=O)c1c(NC(=O)C[NH+]2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)sc2c1CCCC2 ZINC000009882799 195011007 /nfs/dbraw/zinc/01/10/07/195011007.db2.gz WMPVGCYBUTVAHH-UHFFFAOYSA-N 1 2 484.578 2.744 50 0 JFAALO Cc1noc(C)c1S(=O)(=O)N1CCC[C@H](C(=O)N[C@H](C)c2ccc(-n3cc[nH+]c3)cc2)C1 ZINC000012602853 195047889 /nfs/dbraw/zinc/04/78/89/195047889.db2.gz TWUGZVCNOOJWCQ-BEFAXECRSA-N 1 2 457.556 2.755 50 0 JFAALO C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N[C@H](c3[nH+]ccn3C)c3ccccc3F)cc2)C[C@H](C)O1 ZINC000012629479 195061753 /nfs/dbraw/zinc/06/17/53/195061753.db2.gz VMQWNVWOBXERIK-JKSBSHDWSA-N 1 2 486.569 2.877 50 0 JFAALO C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N[C@@H](c3[nH+]ccn3C)c3ccccc3F)cc2)C[C@H](C)O1 ZINC000012629485 195061796 /nfs/dbraw/zinc/06/17/96/195061796.db2.gz VMQWNVWOBXERIK-HYFFOGBASA-N 1 2 486.569 2.877 50 0 JFAALO CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)OCc3cn4cccc(C)c4[nH+]3)CC2)c1 ZINC000012629628 195061837 /nfs/dbraw/zinc/06/18/37/195061837.db2.gz FBAJOSGSXCPXSQ-UHFFFAOYSA-N 1 2 455.536 2.989 50 0 JFAALO CC[C@@]1(c2ccccc2)NC(=O)N(C[NH+]2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)C1=O ZINC000012694599 195089526 /nfs/dbraw/zinc/08/95/26/195089526.db2.gz VLGWBWXYXDXLHG-VWLOTQADSA-N 1 2 464.522 2.881 50 0 JFAALO CC(C)[C@@H](CNS(=O)(=O)c1cc(Br)ccc1Br)[NH+]1CCOCC1 ZINC000012771946 195118151 /nfs/dbraw/zinc/11/81/51/195118151.db2.gz NBLLBNQLRQLQFG-CQSZACIVSA-N 1 2 470.227 2.847 50 0 JFAALO CC(=O)Nc1ccc(NC(=O)C(=O)NC[C@H](c2cccnc2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000020605459 195181073 /nfs/dbraw/zinc/18/10/73/195181073.db2.gz FTSHFTKHPLPABB-RUZDIDTESA-N 1 2 486.576 2.658 50 0 JFAALO CCOc1nc(NCC[NH+]2CCOCC2)nc(Nc2ccc(I)cc2C)n1 ZINC000020757304 195216304 /nfs/dbraw/zinc/21/63/04/195216304.db2.gz WJYKWARLRBMZCX-UHFFFAOYSA-N 1 2 484.342 2.671 50 0 JFAALO CCCc1cc(=O)oc2c3c(cc(OCC(=O)NCC[NH+]4CCOCC4)c12)OC(C)(C)CC3 ZINC000020757179 195216451 /nfs/dbraw/zinc/21/64/51/195216451.db2.gz JPNZOEOCHQYNIE-UHFFFAOYSA-N 1 2 458.555 2.676 50 0 biogenic JFAALO COC(=O)c1c(OCCCc2cccnc2)cc(=O)n2c1CC[N@H+](Cc1nccs1)CC2 ZINC000020782190 195224936 /nfs/dbraw/zinc/22/49/36/195224936.db2.gz MIMZUOXFPGMNFS-UHFFFAOYSA-N 1 2 454.552 2.556 50 0 JFAALO COC(=O)c1c(OCCCc2cccnc2)cc(=O)n2c1CC[N@@H+](Cc1nccs1)CC2 ZINC000020782190 195224939 /nfs/dbraw/zinc/22/49/39/195224939.db2.gz MIMZUOXFPGMNFS-UHFFFAOYSA-N 1 2 454.552 2.556 50 0 JFAALO COc1ccccc1C(=O)N[C@H](C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)C(C)C ZINC000020902263 195241682 /nfs/dbraw/zinc/24/16/82/195241682.db2.gz QWWUYXYZHNABBV-QHCPKHFHSA-N 1 2 453.539 2.523 50 0 JFAALO Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000020932932 195251817 /nfs/dbraw/zinc/25/18/17/195251817.db2.gz KLOWVAOIJYYOQP-UHFFFAOYSA-N 1 2 490.585 2.621 50 0 JFAALO CCOC(=O)C[C@H]1c2cc(OC)c(OC)cc2CC[N@H+]1CC(=O)Nc1ccc2c(c1)OCO2 ZINC000020932369 195251916 /nfs/dbraw/zinc/25/19/16/195251916.db2.gz KPXKDXSHXDMBAD-SFHVURJKSA-N 1 2 456.495 2.924 50 0 JFAALO CCOC(=O)C[C@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1CC(=O)Nc1ccc2c(c1)OCO2 ZINC000020932369 195251918 /nfs/dbraw/zinc/25/19/18/195251918.db2.gz KPXKDXSHXDMBAD-SFHVURJKSA-N 1 2 456.495 2.924 50 0 JFAALO O=C([C@H]1COc2cc(S(=O)(=O)N3CC[NH+](Cc4ccccc4)CC3)ccc2O1)N1CCCCCC1 ZINC000020989763 195261794 /nfs/dbraw/zinc/26/17/94/195261794.db2.gz WSKVKWDSFJEZAG-RUZDIDTESA-N 1 2 499.633 2.736 50 0 JFAALO COc1ccc2c(c1)C=C(C(=O)N1CC[NH+](Cc3ccc(OC)c(OC)c3OC)CC1)CO2 ZINC000021095239 195275291 /nfs/dbraw/zinc/27/52/91/195275291.db2.gz WKFZLQUKNHXRRA-UHFFFAOYSA-N 1 2 454.523 2.841 50 0 JFAALO COc1ccc(N2C[C@@H](C(=O)N3CC[NH+](Cc4cc(=O)oc5ccc(OC)cc45)CC3)CC2=O)cc1 ZINC000021173233 195289498 /nfs/dbraw/zinc/28/94/98/195289498.db2.gz PMVMNKODJHXZRC-IBGZPJMESA-N 1 2 491.544 2.508 50 0 JFAALO CCOC(=O)c1ccc(S(=O)(=O)N2CC[NH+](C[C@H](O)COc3ccc4ccccc4c3)CC2)cc1 ZINC000021902413 195328925 /nfs/dbraw/zinc/32/89/25/195328925.db2.gz GTVAPSAYJSCXJD-QHCPKHFHSA-N 1 2 498.601 2.763 50 0 JFAALO CCCn1c(=O)[nH]c(=O)c2c(C(=O)Nc3ccccc3C[NH+]3CCOCC3)cc(C(C)C)nc21 ZINC000058014865 195362494 /nfs/dbraw/zinc/36/24/94/195362494.db2.gz NWGHRNIGYRQQLY-UHFFFAOYSA-N 1 2 465.554 2.703 50 0 JFAALO COc1cccc(NC(=O)C(=O)NC[C@H](c2cccnc2)[NH+]2CCN(c3ccc(F)cc3)CC2)c1 ZINC000058136823 195366416 /nfs/dbraw/zinc/36/64/16/195366416.db2.gz HOONWIYFFBTCPO-XMMPIXPASA-N 1 2 477.540 2.848 50 0 JFAALO CCOc1ccc(NC(=O)C[NH+]2CCN(c3ccccc3)CC2)cc1S(=O)(=O)N1CCCC1 ZINC000058176706 195372004 /nfs/dbraw/zinc/37/20/04/195372004.db2.gz SVYQZYBSZXXYKI-UHFFFAOYSA-N 1 2 472.611 2.631 50 0 JFAALO COc1ccc(CNC(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2CCC[NH+]2CCOCC2)cc1 ZINC000021548758 195314415 /nfs/dbraw/zinc/31/44/15/195314415.db2.gz FKDSKIPIDPOHJE-LJQANCHMSA-N 1 2 496.633 2.924 50 0 JFAALO CCCOc1ccc(N2C(=O)C[C@@H]([NH+]3CCC(Nc4ccc(F)cc4)(C(N)=O)CC3)C2=O)cc1 ZINC000018217985 520383599 /nfs/dbraw/zinc/38/35/99/520383599.db2.gz CTOGVCUHBQUUNS-OAQYLSRUSA-N 1 2 468.529 2.678 50 0 JFAALO CCN(CC)S(=O)(=O)c1cc(C(=O)N[C@@H](C)c2ccccc2)ccc1N1CC[NH+](C)CC1 ZINC000006013488 520780149 /nfs/dbraw/zinc/78/01/49/520780149.db2.gz SLDWNTQVUCEPBN-IBGZPJMESA-N 1 2 458.628 2.960 50 0 JFAALO CCOc1cc2c(cc1CNC(=O)CN1CC[NH+](Cc3ccc4c(c3)OCO4)CC1)O[C@@H](C)C2 ZINC000022791819 520789828 /nfs/dbraw/zinc/78/98/28/520789828.db2.gz VJELMCXIFFSCEL-SFHVURJKSA-N 1 2 467.566 2.571 50 0 JFAALO CCOC(=O)N1CC[NH+](Cc2ccc(OC[C@H]3CCCN(C(=O)c4cc(C)nn4C)C3)cc2)CC1 ZINC000014994580 520955699 /nfs/dbraw/zinc/95/56/99/520955699.db2.gz XSQOGKHMOLYIPE-QFIPXVFZSA-N 1 2 483.613 2.934 50 0 JFAALO CCOc1ccc(C[NH+]2CCN(CC(=O)Nc3ccc(S(=O)(=O)N(CC)CC)cc3)CC2)cc1 ZINC000022779721 520973479 /nfs/dbraw/zinc/97/34/79/520973479.db2.gz TYEMNGNERASLOV-UHFFFAOYSA-N 1 2 488.654 2.872 50 0 JFAALO CCCc1ccc(S(=O)(=O)Nc2ccc(C3(C(=O)NCC[NH+]4CCOCC4)CC3)cc2)cc1 ZINC000033115507 521410801 /nfs/dbraw/zinc/41/08/01/521410801.db2.gz RNNDAUADRHLLHS-UHFFFAOYSA-N 1 2 471.623 2.920 50 0 JFAALO CN(C)S(=O)(=O)c1cc(NCc2ccc3c(c2)CCO3)cc(C(=O)NCCCn2cc[nH+]c2)c1 ZINC000014733651 521971042 /nfs/dbraw/zinc/97/10/42/521971042.db2.gz NSVAFKNZHRPEMM-UHFFFAOYSA-N 1 2 483.594 2.501 50 0 JFAALO COCCn1c(C)cc(O)c([C@H](c2cccc(F)c2)[NH+]2CCN(c3ccccn3)CC2)c1=O ZINC000022697721 522065075 /nfs/dbraw/zinc/06/50/75/522065075.db2.gz CWOIGXIUHRPXCL-DEOSSOPVSA-N 1 2 452.530 2.954 50 0 JFAALO COc1cc(C)c(C[NH+]2CCN(C(=O)c3cc(S(=O)(=O)N(C)C)ccc3Cl)CC2)cc1OC ZINC000021763279 522192449 /nfs/dbraw/zinc/19/24/49/522192449.db2.gz KMLOSRPCBQMHEH-UHFFFAOYSA-N 1 2 496.029 2.874 50 0 JFAALO COc1cc(OC)cc([C@H](NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c2[nH+]ccn2C)c1 ZINC000016471494 522881395 /nfs/dbraw/zinc/88/13/95/522881395.db2.gz UHGRTXLHIIMCNM-QHCPKHFHSA-N 1 2 498.605 2.744 50 0 JFAALO CC[C@H](c1nc2ccccc2c(=O)n1CCC[NH+]1CCOCC1)N1C(=O)c2ccccc2C1=O ZINC000020518348 522979177 /nfs/dbraw/zinc/97/91/77/522979177.db2.gz MSPRDGIPLMLJEH-JOCHJYFZSA-N 1 2 460.534 2.866 50 0 JFAALO CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)CN1CC[NH+](CC(=O)N2CCCC2)CC1 ZINC000022808348 523194077 /nfs/dbraw/zinc/19/40/77/523194077.db2.gz PBADDCLDHZTRRO-UHFFFAOYSA-N 1 2 458.990 2.798 50 0 JFAALO CCn1c2ccccc2nc(SCC(=O)NCC[NH+]2CCN(c3ccccc3F)CC2)c1=O ZINC000033259837 523285194 /nfs/dbraw/zinc/28/51/94/523285194.db2.gz XUEARHYMBKNZCQ-UHFFFAOYSA-N 1 2 469.586 2.586 50 0 JFAALO CCn1ccc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)N4CCN(c5cccc[nH+]5)CC4)C3)ccc21 ZINC000033267277 523496729 /nfs/dbraw/zinc/49/67/29/523496729.db2.gz OMEXZSGZXXOOEZ-OAQYLSRUSA-N 1 2 481.622 2.806 50 0 JFAALO CCn1ncc(C[NH+]2CCN(C(=O)Cn3nc(C(F)(F)F)c(Br)c3C)CC2)c1C ZINC000022713432 523691148 /nfs/dbraw/zinc/69/11/48/523691148.db2.gz QJHWTDUKLYOWRB-UHFFFAOYSA-N 1 2 477.329 2.842 50 0 JFAALO CCc1cc(N2CCCC2)nc(SCc2ccc(C(=O)NCC[NH+]3CCOCC3)cc2)n1 ZINC000036028303 523792993 /nfs/dbraw/zinc/79/29/93/523792993.db2.gz VZVIHBPTKXIMKK-UHFFFAOYSA-N 1 2 455.628 2.994 50 0 JFAALO CCc1cc(N2CCN(C(C)=O)CC2)nc(SCc2ccc(C(=O)NCc3cccnc3)o2)[nH+]1 ZINC000036028515 523794731 /nfs/dbraw/zinc/79/47/31/523794731.db2.gz RDRMQDQESIEJDG-UHFFFAOYSA-N 1 2 480.594 2.918 50 0 JFAALO COC(=O)[C@H]1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CC[N@H+](Cc1cccc(Cl)c1)CC2 ZINC000014961211 523946726 /nfs/dbraw/zinc/94/67/26/523946726.db2.gz NNPWPESSHBOZRS-HXUWFJFHSA-N 1 2 487.984 2.736 50 0 JFAALO COC(=O)[C@H]1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CC[N@@H+](Cc1cccc(Cl)c1)CC2 ZINC000014961211 523946730 /nfs/dbraw/zinc/94/67/30/523946730.db2.gz NNPWPESSHBOZRS-HXUWFJFHSA-N 1 2 487.984 2.736 50 0 JFAALO COCCNS(=O)(=O)c1cc(C(=O)N[C@@H](c2[nH+]ccn2C)c2ccc(Cl)cc2)ccc1OC ZINC000016262479 523959985 /nfs/dbraw/zinc/95/99/85/523959985.db2.gz ODEWKWOGDKJNOI-HXUWFJFHSA-N 1 2 492.985 2.526 50 0 JFAALO COc1ccc(C[NH+]2CCN(CC(=O)Nc3cc(Cl)ccc3-n3cncn3)CC2)cc1F ZINC000022799794 524032206 /nfs/dbraw/zinc/03/22/06/524032206.db2.gz FFERKESPDVNYGI-UHFFFAOYSA-N 1 2 458.925 2.825 50 0 JFAALO COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)N4CC[NH+](Cc5ccccc5)CC4)ccc3c2=O)cc1 ZINC000020116999 524256061 /nfs/dbraw/zinc/25/60/61/524256061.db2.gz PPVAGLFPZLHOLV-UHFFFAOYSA-N 1 2 484.556 2.705 50 0 JFAALO COc1ccccc1-c1cc(C(F)(F)F)n2ncc(C(=O)OCC[NH+]3CCOCC3)c2n1 ZINC000021788945 524267407 /nfs/dbraw/zinc/26/74/07/524267407.db2.gz DGSBSOWEGLUWEW-UHFFFAOYSA-N 1 2 450.417 2.913 50 0 JFAALO Cc1cccc(N2CC[NH+](CCNC(=O)c3nnc(C(=O)Nc4ccccc4)s3)CC2)c1C ZINC000033061258 524554871 /nfs/dbraw/zinc/55/48/71/524554871.db2.gz HOMACTLJCSWYOQ-UHFFFAOYSA-N 1 2 464.595 2.959 50 0 JFAALO COc1ccccc1NS(=O)(=O)c1cc(C(=O)NCC(C)(C)[NH+]2CCOCC2)ccc1C ZINC000012525767 524642411 /nfs/dbraw/zinc/64/24/11/524642411.db2.gz UNMNWPSZCDFARA-UHFFFAOYSA-N 1 2 461.584 2.645 50 0 JFAALO Cc1ccc(NC(=O)CN2CC[NH+](CC(=O)N3C[C@H](C)C[C@@H](C)C3)CC2)cc1Br ZINC000022929653 525053818 /nfs/dbraw/zinc/05/38/18/525053818.db2.gz OKDJSMMZNCBJGI-IAGOWNOFSA-N 1 2 465.436 2.818 50 0 JFAALO Cc1cc(N2CCN(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)nc(C(C)C)[nH+]1 ZINC000013985422 525079014 /nfs/dbraw/zinc/07/90/14/525079014.db2.gz DWQAKDZCXJZGSQ-UHFFFAOYSA-N 1 2 457.600 2.655 50 0 JFAALO Cc1cc(N2CCN(C(=O)c3cccc(S(=O)(=O)N(C)C(C)C)c3)CC2)nc(C(C)C)[nH+]1 ZINC000016103361 525079064 /nfs/dbraw/zinc/07/90/64/525079064.db2.gz CSUZTUHDSCZEPX-UHFFFAOYSA-N 1 2 459.616 2.900 50 0 JFAALO Cc1ccc(NC(=O)N(C)CCc2noc(-c3ccc(C(=O)NCC[NH+]4CCOCC4)cc3)n2)cc1 ZINC000033277980 525112043 /nfs/dbraw/zinc/11/20/43/525112043.db2.gz BZFDYXDEMWDDEI-UHFFFAOYSA-N 1 2 492.580 2.813 50 0 JFAALO COc1ccc([C@@H](NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c2[nH+]ccn2C)cc1 ZINC000016476376 525196775 /nfs/dbraw/zinc/19/67/75/525196775.db2.gz LANLFVQYDFHQAR-XMSQKQJNSA-N 1 2 486.569 2.874 50 0 JFAALO COc1ccc([C@]2(C)NC(=O)N(CC(=O)N[C@H](c3[nH+]ccn3C)c3ccc(Cl)cc3)C2=O)cc1 ZINC000021600998 525444395 /nfs/dbraw/zinc/44/43/95/525444395.db2.gz NISVZLFPEQUSLE-RDPSFJRHSA-N 1 2 481.940 2.755 50 0 JFAALO Cc1cnc(-n2ncc(C(=O)N3CC[NH+](CCO)CC3)c2C(C)C)nc1-c1ccc(F)cc1 ZINC000014985646 525964957 /nfs/dbraw/zinc/96/49/57/525964957.db2.gz ICPLNBKMSDHXJY-UHFFFAOYSA-N 1 2 452.534 2.650 50 0 JFAALO COc1cccc(Cn2nc(C(=O)N3CCC[C@H](O)C3)c3c2CC[N@H+](Cc2ccoc2)C3)c1 ZINC000014732725 526112775 /nfs/dbraw/zinc/11/27/75/526112775.db2.gz PQKQSSSTJILPJD-FQEVSTJZSA-N 1 2 450.539 2.688 50 0 JFAALO COc1cccc(Cn2nc(C(=O)N3CCC[C@H](O)C3)c3c2CC[N@@H+](Cc2ccoc2)C3)c1 ZINC000014732725 526112788 /nfs/dbraw/zinc/11/27/88/526112788.db2.gz PQKQSSSTJILPJD-FQEVSTJZSA-N 1 2 450.539 2.688 50 0 JFAALO C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CC[NH+](Cc2ccsc2)CC1 ZINC000022789871 526146222 /nfs/dbraw/zinc/14/62/22/526146222.db2.gz OAOQQJHEHHJNOC-GOSISDBHSA-N 1 2 462.641 2.677 50 0 JFAALO Cc1cc(C(=O)CN2CC[NH+](C/C=C/c3ccccc3)CC2)c(C)n1[C@H]1CCS(=O)(=O)C1 ZINC000022803887 526206491 /nfs/dbraw/zinc/20/64/91/526206491.db2.gz GSHTZVOPFHLQRJ-CJHOVAGGSA-N 1 2 455.624 2.978 50 0 JFAALO O=C(NCCCn1cc[nH+]c1)c1cc(NCc2ccco2)cc(S(=O)(=O)N2CCCC2)c1 ZINC000014742757 526291762 /nfs/dbraw/zinc/29/17/62/526291762.db2.gz DNTIBAGARDFMFW-UHFFFAOYSA-N 1 2 457.556 2.693 50 0 JFAALO O=C(NCC[NH+]1CCOCC1)C1(c2ccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc2)CC1 ZINC000033115506 526316583 /nfs/dbraw/zinc/31/65/83/526316583.db2.gz RZFXDNPYINGTQC-UHFFFAOYSA-N 1 2 481.977 2.760 50 0 JFAALO Cc1occc1C(=O)Nc1nc2c(s1)C(=O)C[C@@H](C(=O)NCC1([NH+]3CCOCC3)CCCC1)C2 ZINC000020449411 526815263 /nfs/dbraw/zinc/81/52/63/526815263.db2.gz HOUNGEDCTIDHPD-INIZCTEOSA-N 1 2 486.594 2.803 50 0 JFAALO Clc1ccc2nc(NC3=NCN(CC[NH+]4CCOCC4)CN3)nc(-c3ccccc3)c2c1 ZINC000022828678 526969913 /nfs/dbraw/zinc/96/99/13/526969913.db2.gz ASOLKTASORJPFO-UHFFFAOYSA-N 1 2 451.962 2.871 50 0 JFAALO O=C1CCCN1c1ccc(CN2C(=O)C[C@@H](N3CC[NH+](C/C=C/c4ccccc4)CC3)C2=O)cc1 ZINC000022467583 526979010 /nfs/dbraw/zinc/97/90/10/526979010.db2.gz LOPVVBTUCIBIDJ-JJZPWCRDSA-N 1 2 472.589 2.772 50 0 JFAALO Cc1nn(C)c(C)c1C[NH+]1CCN(C(=O)c2c(Br)c(C(F)(F)F)nn2C)CC1 ZINC000022571800 527630209 /nfs/dbraw/zinc/63/02/09/527630209.db2.gz RJESLQJLPQRXPM-UHFFFAOYSA-N 1 2 463.302 2.510 50 0 JFAALO Cc1nn(C)cc1CNc1cc(C(=O)NCc2cn3ccccc3[nH+]2)cc(S(=O)(=O)NC(C)C)c1 ZINC000014748637 527693269 /nfs/dbraw/zinc/69/32/69/527693269.db2.gz IGLSMRCTWHNPJK-UHFFFAOYSA-N 1 2 495.609 2.605 50 0 JFAALO COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)C[N@@H+]1CCc2cc(OC)c(OC)cc2C1 ZINC000002092697 554036146 /nfs/dbraw/zinc/03/61/46/554036146.db2.gz NISRIJSZRFWTMG-UHFFFAOYSA-N 1 2 453.495 2.977 50 0 biogenic JFAALO COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)C[N@H+]1CCc2cc(OC)c(OC)cc2C1 ZINC000002092697 554036151 /nfs/dbraw/zinc/03/61/51/554036151.db2.gz NISRIJSZRFWTMG-UHFFFAOYSA-N 1 2 453.495 2.977 50 0 biogenic JFAALO COc1c2c(cc3c1[C@@H](c1c(O)n(-c4ccccc4)c(=S)n(C)c1=O)[N@H+](C)CC3)OCO2 ZINC000002103575 554044191 /nfs/dbraw/zinc/04/41/91/554044191.db2.gz NYSSJIXHAUREOI-SFHVURJKSA-N 1 2 453.520 2.926 50 0 biogenic JFAALO COc1c2c(cc3c1[C@@H](c1c(O)n(-c4ccccc4)c(=S)n(C)c1=O)[N@@H+](C)CC3)OCO2 ZINC000002103575 554044194 /nfs/dbraw/zinc/04/41/94/554044194.db2.gz NYSSJIXHAUREOI-SFHVURJKSA-N 1 2 453.520 2.926 50 0 biogenic JFAALO COc1ccccc1NS(=O)(=O)c1ccc2[nH]c(=S)n(CCC[NH+]3CCOCC3)c(=O)c2c1 ZINC000002637098 554257651 /nfs/dbraw/zinc/25/76/51/554257651.db2.gz YKWILKDOKGMYNJ-UHFFFAOYSA-N 1 2 490.607 2.591 50 0 JFAALO C[N@H+](CCCNC(=O)CCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3)Cc1ccccc1 ZINC000002975314 554415352 /nfs/dbraw/zinc/41/53/52/554415352.db2.gz AIEFEDYVAOFWQP-UHFFFAOYSA-N 1 2 454.552 2.816 50 0 JFAALO C[N@@H+](CCCNC(=O)CCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3)Cc1ccccc1 ZINC000002975314 554415355 /nfs/dbraw/zinc/41/53/55/554415355.db2.gz AIEFEDYVAOFWQP-UHFFFAOYSA-N 1 2 454.552 2.816 50 0 JFAALO CCOc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)NCCCn2cc[nH+]c2)cc1 ZINC000006467706 554543207 /nfs/dbraw/zinc/54/32/07/554543207.db2.gz ZTQYYQFUBJZJHH-QHCPKHFHSA-N 1 2 468.579 2.604 50 0 JFAALO COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCn4cc[nH+]c4)CC(=O)N32)cc1 ZINC000008918539 554815343 /nfs/dbraw/zinc/81/53/43/554815343.db2.gz FQTHQXWVNSSZPP-OZXSUGGESA-N 1 2 497.555 2.926 50 0 biogenic JFAALO O=C(C[NH+]1CCC(C(=O)N2CCCCCC2)CC1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000008945353 554833285 /nfs/dbraw/zinc/83/32/85/554833285.db2.gz JHAVOOWQQWVRQS-UHFFFAOYSA-N 1 2 476.643 2.524 50 0 JFAALO Cc1cn2c(nc3c2c(=O)n(Cc2c(F)cccc2Cl)c(=O)n3C)n1CCCn1cc[nH+]c1 ZINC000009059607 554878361 /nfs/dbraw/zinc/87/83/61/554878361.db2.gz MFMKGLZQFDPHFM-UHFFFAOYSA-N 1 2 469.908 2.585 50 0 JFAALO CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@@H+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)C1=O ZINC000009155197 554945200 /nfs/dbraw/zinc/94/52/00/554945200.db2.gz WBRQSNGVSXZTQK-FQRUVTKNSA-N 1 2 478.549 2.873 50 0 JFAALO CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@H+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)C1=O ZINC000009155197 554945202 /nfs/dbraw/zinc/94/52/02/554945202.db2.gz WBRQSNGVSXZTQK-FQRUVTKNSA-N 1 2 478.549 2.873 50 0 JFAALO COc1ccc(CN2C(SCC(=O)OCc3ccccc3)=[NH+][C@@H]3CS(=O)(=O)C[C@H]32)cc1OC ZINC000009420239 555186820 /nfs/dbraw/zinc/18/68/20/555186820.db2.gz WJEQNUJSXMASOI-RTBURBONSA-N 1 2 490.603 2.518 50 0 JFAALO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(Cl)c3)CC2)=[NH+][C@H]1c1ccccc1OC ZINC000009422812 555187977 /nfs/dbraw/zinc/18/79/77/555187977.db2.gz RXKKMOWJCICBBT-RTWAWAEBSA-N 1 2 470.957 2.877 50 0 JFAALO COc1ccc(NC(=O)C[NH+]2CCC3(CC2)N=C(c2ccc(Cl)cc2)C(=O)N3)c(OC)c1 ZINC000009526846 555320598 /nfs/dbraw/zinc/32/05/98/555320598.db2.gz UKVDZWGTLVXTOL-UHFFFAOYSA-N 1 2 456.930 2.707 50 0 JFAALO Cc1cc(C)c(C)c(S(=O)(=O)N2CC[NH+](C[C@@H](O)COCc3cccs3)CC2)c1C ZINC000013146089 555344644 /nfs/dbraw/zinc/34/46/44/555344644.db2.gz BASCQTZMKLKQTP-HXUWFJFHSA-N 1 2 452.642 2.866 50 0 JFAALO NS(=O)(=O)c1ccc(CCNC(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2ccccc2)cc1 ZINC000009663431 555370925 /nfs/dbraw/zinc/37/09/25/555370925.db2.gz HAPDWSKDAZXRBJ-QHCPKHFHSA-N 1 2 455.605 2.702 50 0 JFAALO NS(=O)(=O)c1ccc(CCNC(=O)C[N@H+]2CCc3sccc3[C@@H]2c2ccccc2)cc1 ZINC000009663431 555370927 /nfs/dbraw/zinc/37/09/27/555370927.db2.gz HAPDWSKDAZXRBJ-QHCPKHFHSA-N 1 2 455.605 2.702 50 0 JFAALO CCOC(=O)N1CCC(NC(=O)CSc2[nH+]cnc3c2cnn3-c2ccc(F)cc2)CC1 ZINC000013296179 555372432 /nfs/dbraw/zinc/37/24/32/555372432.db2.gz DRFAVEGYBFTPAG-UHFFFAOYSA-N 1 2 458.519 2.784 50 0 JFAALO C[C@]1(c2ccccc2)NC(=O)N(NC(=O)C[NH+]2CCC(c3nc4ccccc4s3)CC2)C1=O ZINC000009789212 555507666 /nfs/dbraw/zinc/50/76/66/555507666.db2.gz DURNKTZDZOBMSU-XMMPIXPASA-N 1 2 463.563 2.974 50 0 JFAALO COc1cccc(CNC(=O)c2c(OC)cc(=O)n3c2CC[N@H+](Cc2cccc4c2OCO4)CC3)c1 ZINC000019839609 555508107 /nfs/dbraw/zinc/50/81/07/555508107.db2.gz HNLVHSNIYZAZOO-UHFFFAOYSA-N 1 2 491.544 2.583 50 0 JFAALO COc1cccc(CNC(=O)c2c(OC)cc(=O)n3c2CC[N@@H+](Cc2cccc4c2OCO4)CC3)c1 ZINC000019839609 555508110 /nfs/dbraw/zinc/50/81/10/555508110.db2.gz HNLVHSNIYZAZOO-UHFFFAOYSA-N 1 2 491.544 2.583 50 0 JFAALO CCn1c(SCC(=O)N2CC[NH+](C)CC2)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C ZINC000019840687 555508632 /nfs/dbraw/zinc/50/86/32/555508632.db2.gz XPWUMNHSXWBIRX-HXUWFJFHSA-N 1 2 458.632 2.600 50 0 JFAALO O=C(CCN1C(=O)c2cccc3cccc(c32)C1=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000019867562 555521715 /nfs/dbraw/zinc/52/17/15/555521715.db2.gz IRRQHTCHHPJKLO-UHFFFAOYSA-N 1 2 471.513 2.899 50 0 JFAALO Nc1c(C(=O)NCC[NH+]2CCOCC2)c2nc3ccccc3nc2n1CCc1ccccc1F ZINC000019939293 555557551 /nfs/dbraw/zinc/55/75/51/555557551.db2.gz IWPOCNRXNKJCJZ-UHFFFAOYSA-N 1 2 462.529 2.611 50 0 JFAALO Cc1cc(N2CCN(C(=O)COc3ccc4nc5n(c(=O)c4c3)CCC5)CC2)[nH+]c2ccccc12 ZINC000013721381 555596926 /nfs/dbraw/zinc/59/69/26/555596926.db2.gz NSGFFJNVZDWDKB-UHFFFAOYSA-N 1 2 469.545 2.927 50 0 JFAALO C[C@H](O)CN(C[C@H](C)O)c1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CC[N@@H+](C)C3 ZINC000013770964 555615258 /nfs/dbraw/zinc/61/52/58/555615258.db2.gz SLJSBZQRBQOLKB-KBPBESRZSA-N 1 2 463.003 2.657 50 0 JFAALO C[C@H](O)CN(C[C@H](C)O)c1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CC[N@H+](C)C3 ZINC000013770964 555615262 /nfs/dbraw/zinc/61/52/62/555615262.db2.gz SLJSBZQRBQOLKB-KBPBESRZSA-N 1 2 463.003 2.657 50 0 JFAALO C[C@@H](O)CN(C[C@H](C)O)c1nc2sc3c(c2c(=O)n1-c1cccc(Cl)c1)CC[N@@H+](C)C3 ZINC000013776103 555616372 /nfs/dbraw/zinc/61/63/72/555616372.db2.gz ZBPCTNGCKPUVSG-OKILXGFUSA-N 1 2 463.003 2.657 50 0 JFAALO C[C@@H](O)CN(C[C@H](C)O)c1nc2sc3c(c2c(=O)n1-c1cccc(Cl)c1)CC[N@H+](C)C3 ZINC000013776103 555616374 /nfs/dbraw/zinc/61/63/74/555616374.db2.gz ZBPCTNGCKPUVSG-OKILXGFUSA-N 1 2 463.003 2.657 50 0 JFAALO O=C(CSc1nc2ccccc2nc1N1CCOCC1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000020069422 555626570 /nfs/dbraw/zinc/62/65/70/555626570.db2.gz OKQOWJCOBYWIBB-UHFFFAOYSA-N 1 2 463.607 2.903 50 0 JFAALO CC[C@H](CO)/[NH+]=C/[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O ZINC000020112350 555649877 /nfs/dbraw/zinc/64/98/77/555649877.db2.gz ASLHXRONSASUAK-GRQUKRLUSA-N 1 2 475.626 2.541 50 0 biogenic JFAALO CCn1cc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c2cc(OC)c(OC)cc2c1=O ZINC000020116465 555653931 /nfs/dbraw/zinc/65/39/31/555653931.db2.gz HTMVVCWNFMADLM-UHFFFAOYSA-N 1 2 479.533 2.725 50 0 JFAALO Cc1nn(-c2ccccc2)c(C)c1C[N@H+](C)CC(=O)NN1C(=O)N[C@](C)(CCc2ccccc2)C1=O ZINC000014092855 555685232 /nfs/dbraw/zinc/68/52/32/555685232.db2.gz VXASJFREGVKVFZ-HHHXNRCGSA-N 1 2 488.592 2.895 50 0 JFAALO Cc1nn(-c2ccccc2)c(C)c1C[N@@H+](C)CC(=O)NN1C(=O)N[C@](C)(CCc2ccccc2)C1=O ZINC000014092855 555685235 /nfs/dbraw/zinc/68/52/35/555685235.db2.gz VXASJFREGVKVFZ-HHHXNRCGSA-N 1 2 488.592 2.895 50 0 JFAALO COc1cccc(C[N@H+]2CCc3c(C(=O)NCc4ccsc4)c(OC)cc(=O)n3CC2)c1OC ZINC000020210815 555703403 /nfs/dbraw/zinc/70/34/03/555703403.db2.gz RMYKZNNYHKSMPC-UHFFFAOYSA-N 1 2 483.590 2.924 50 0 JFAALO COc1cccc(C[N@@H+]2CCc3c(C(=O)NCc4ccsc4)c(OC)cc(=O)n3CC2)c1OC ZINC000020210815 555703406 /nfs/dbraw/zinc/70/34/06/555703406.db2.gz RMYKZNNYHKSMPC-UHFFFAOYSA-N 1 2 483.590 2.924 50 0 JFAALO CCN(CC)S(=O)(=O)c1ccc(N[C@H]2c3ccccc3C(=O)N2CC[NH+]2CCOCC2)cc1 ZINC000020213436 555707800 /nfs/dbraw/zinc/70/78/00/555707800.db2.gz ZYFFCHLHMVSVDS-HSZRJFAPSA-N 1 2 472.611 2.616 50 0 JFAALO Cc1cc(N2CCN(C(=O)c3ccc(NC(=O)CSc4nncn4C)cc3)CC2)nc(C(C)C)[nH+]1 ZINC000014183341 555724726 /nfs/dbraw/zinc/72/47/26/555724726.db2.gz OAEJEKYEOWBSCD-UHFFFAOYSA-N 1 2 494.625 2.730 50 0 JFAALO O=C(CCCN1C(=O)NC2(CCCC2)C1=O)N1CC[NH+](CCOc2ccc(Cl)cc2)CC1 ZINC000014185175 555726688 /nfs/dbraw/zinc/72/66/88/555726688.db2.gz SDAVHPRENKLXEI-UHFFFAOYSA-N 1 2 462.978 2.508 50 0 JFAALO Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1 ZINC000014246468 555749426 /nfs/dbraw/zinc/74/94/26/555749426.db2.gz QDTAJYPMWNRJQJ-UHFFFAOYSA-N 1 2 484.578 2.903 50 0 JFAALO CCOC(=O)C1=C(C[N@@H+]2CCc3ccccc3C2)NC(=O)N[C@@H]1c1cccc(OC)c1OC ZINC000020283641 555753067 /nfs/dbraw/zinc/75/30/67/555753067.db2.gz HXSYMRGCCAMSPU-JOCHJYFZSA-N 1 2 451.523 2.933 50 0 JFAALO CCOC(=O)C1=C(C[N@H+]2CCc3ccccc3C2)NC(=O)N[C@@H]1c1cccc(OC)c1OC ZINC000020283641 555753070 /nfs/dbraw/zinc/75/30/70/555753070.db2.gz HXSYMRGCCAMSPU-JOCHJYFZSA-N 1 2 451.523 2.933 50 0 JFAALO Cc1ccc2oc(=O)c3cnn(CC(=O)NCC[NH+]4CCN(c5ccccc5F)CC4)c3c2c1 ZINC000020321904 555770792 /nfs/dbraw/zinc/77/07/92/555770792.db2.gz OYDZRZHBMNOBIL-UHFFFAOYSA-N 1 2 463.513 2.529 50 0 JFAALO C[C@@H](c1nnc(SCC(=O)N[C@@]2(C)CCS(=O)(=O)C2)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000011415971 555778975 /nfs/dbraw/zinc/77/89/75/555778975.db2.gz NMOUMXCFQGUDDN-AOMKIAJQSA-N 1 2 495.646 2.739 50 0 JFAALO Cc1cc(C)c(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)c(C)c1N(C)S(C)(=O)=O ZINC000020347429 555779664 /nfs/dbraw/zinc/77/96/64/555779664.db2.gz JVQLWANISAZHAA-UHFFFAOYSA-N 1 2 465.641 2.514 50 0 JFAALO COC(=O)C1=C(N)Oc2cc(C)n(CC[NH+]3CCOCC3)c(=O)c2[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000020356418 555786377 /nfs/dbraw/zinc/78/63/77/555786377.db2.gz XXISSAZSNXAGGY-GOSISDBHSA-N 1 2 494.375 2.663 50 0 JFAALO Cc1ccc(-c2nn3c(nnc3C(C)C)c3ccccc32)cc1S(=O)(=O)N1CC[NH+](CCO)CC1 ZINC000020547075 555806689 /nfs/dbraw/zinc/80/66/89/555806689.db2.gz DCYSNXJFPJEVHZ-UHFFFAOYSA-N 1 2 494.621 2.675 50 0 JFAALO COc1ccc(C(=O)N[C@@H](c2[nH+]ccn2C)c2ccc(F)cc2)cc1S(=O)(=O)NC1CC1 ZINC000014405369 555808041 /nfs/dbraw/zinc/80/80/41/555808041.db2.gz AYWJYCQKXKQRAB-HXUWFJFHSA-N 1 2 458.515 2.528 50 0 JFAALO CC[C@H](Oc1ccccc1)C(=O)NCC[NH+]1CCN(C(=O)[C@H](CC)Oc2ccccc2)CC1 ZINC000020572978 555824550 /nfs/dbraw/zinc/82/45/50/555824550.db2.gz AXQPSOSSSHBHES-ZEQRLZLVSA-N 1 2 453.583 2.962 50 0 JFAALO CC1CC[NH+](c2ccc(NS(=O)(=O)c3ccc(N4C(=O)CCS4(=O)=O)cc3)cc2)CC1 ZINC000011858379 555838259 /nfs/dbraw/zinc/83/82/59/555838259.db2.gz GPYNZOUONVULMJ-UHFFFAOYSA-N 1 2 463.581 2.790 50 0 JFAALO COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3cccc(Cl)c3)[N@H+](Cc3ccc(O)cc3)C2)nn1 ZINC000015004068 555849197 /nfs/dbraw/zinc/84/91/97/555849197.db2.gz TUWKIQJLXJMJAT-UGKGYDQZSA-N 1 2 483.956 2.598 50 0 JFAALO COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3cccc(Cl)c3)[N@@H+](Cc3ccc(O)cc3)C2)nn1 ZINC000015004068 555849199 /nfs/dbraw/zinc/84/91/99/555849199.db2.gz TUWKIQJLXJMJAT-UGKGYDQZSA-N 1 2 483.956 2.598 50 0 JFAALO CCn1c2ccc(S(N)(=O)=O)cc2nc1S[C@H](C)C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000022024304 555863541 /nfs/dbraw/zinc/86/35/41/555863541.db2.gz HNVQXCKXUGITQK-QGZVFWFLSA-N 1 2 487.651 2.529 50 0 JFAALO O=C(CSc1nnc(NCc2ccco2)s1)NCc1ccccc1C[NH+]1CCOCC1 ZINC000022089206 555872986 /nfs/dbraw/zinc/87/29/86/555872986.db2.gz PTSQPEJLTBEUMC-UHFFFAOYSA-N 1 2 459.597 2.984 50 0 JFAALO O=C1NC(Cc2ccccc2)(Cc2ccccc2)C(=O)N1CN1CC[NH+](Cc2ccncc2)CC1 ZINC000022135205 555880705 /nfs/dbraw/zinc/88/07/05/555880705.db2.gz KDUWCDBQJCKVAK-UHFFFAOYSA-N 1 2 469.589 2.933 50 0 JFAALO COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3ccccc3)[N@H+](C/C=C/c3ccccc3OC)C2)nn1 ZINC000012039220 555891964 /nfs/dbraw/zinc/89/19/64/555891964.db2.gz RJEASPZARYFXKL-YOMMFPPPSA-N 1 2 489.576 2.761 50 0 JFAALO COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3ccccc3)[N@@H+](C/C=C/c3ccccc3OC)C2)nn1 ZINC000012039220 555891967 /nfs/dbraw/zinc/89/19/67/555891967.db2.gz RJEASPZARYFXKL-YOMMFPPPSA-N 1 2 489.576 2.761 50 0 JFAALO Cc1cccc(OC[C@H](O)C[NH+]2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c1 ZINC000015346528 555899625 /nfs/dbraw/zinc/89/96/25/555899625.db2.gz MQZYNCCROQBGQJ-GOSISDBHSA-N 1 2 458.502 2.760 50 0 JFAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccccc1C(=O)N1CCCCC1)[N@H+](C)CC3)OCO2 ZINC000015415036 555906842 /nfs/dbraw/zinc/90/68/42/555906842.db2.gz YEENEDPMQQLJMH-NRFANRHFSA-N 1 2 476.537 2.603 50 0 biogenic JFAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccccc1C(=O)N1CCCCC1)[N@@H+](C)CC3)OCO2 ZINC000015415036 555906845 /nfs/dbraw/zinc/90/68/45/555906845.db2.gz YEENEDPMQQLJMH-NRFANRHFSA-N 1 2 476.537 2.603 50 0 biogenic JFAALO C[C@@H](Sc1nc2ccccc2c(=O)n1CCCO)C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000022373821 555927199 /nfs/dbraw/zinc/92/71/99/555927199.db2.gz MONXRHMEGAGXHB-LJQANCHMSA-N 1 2 466.607 2.604 50 0 JFAALO CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)c1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000022374293 555927240 /nfs/dbraw/zinc/92/72/40/555927240.db2.gz ARLFLXUPQGEAHJ-UHFFFAOYSA-N 1 2 499.420 2.640 50 0 JFAALO CNC(=O)NC(=O)[C@@H](C)Sc1nnc(C[NH+]2CCCCC2)n1-c1ccc(OC(F)F)cc1 ZINC000012344046 555956002 /nfs/dbraw/zinc/95/60/02/555956002.db2.gz WNRJUVJWWBEDHT-CYBMUJFWSA-N 1 2 468.530 2.791 50 0 JFAALO O=C(NC[C@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccc(F)cc2)CC1)C(=O)NC1CCCC1 ZINC000022851403 555957309 /nfs/dbraw/zinc/95/73/09/555957309.db2.gz TWBNOKGMOJXMCG-JOCHJYFZSA-N 1 2 482.556 2.593 50 0 JFAALO CC(C)[C@H](NC(=O)C[N@@H+]1CCCN(CC(=O)NC(C)(C)C)CC1)c1ccc2c(c1)OCCCO2 ZINC000022912974 555968504 /nfs/dbraw/zinc/96/85/04/555968504.db2.gz AAXGDUUOJANIMQ-VWLOTQADSA-N 1 2 474.646 2.584 50 0 JFAALO CC(C)[C@H](NC(=O)C[N@H+]1CCCN(CC(=O)NC(C)(C)C)CC1)c1ccc2c(c1)OCCCO2 ZINC000022912974 555968507 /nfs/dbraw/zinc/96/85/07/555968507.db2.gz AAXGDUUOJANIMQ-VWLOTQADSA-N 1 2 474.646 2.584 50 0 JFAALO Cc1nn(-c2ccccc2)cc1-c1noc(C(=O)NCC[NH+]2CCN(c3ccccc3F)CC2)n1 ZINC000015729681 555970338 /nfs/dbraw/zinc/97/03/38/555970338.db2.gz BDIWZFQRBAQUSB-UHFFFAOYSA-N 1 2 475.528 2.922 50 0 JFAALO C[C@H](C(=O)Nc1ccccc1C(F)(F)F)N1CC[NH+](Cc2cc(=O)n3ccccc3n2)CC1 ZINC000022916992 555970504 /nfs/dbraw/zinc/97/05/04/555970504.db2.gz AHQRXCXCUGIUPU-MRXNPFEDSA-N 1 2 459.472 2.858 50 0 JFAALO O=C1N[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1CN1CC[NH+](Cc2ccncc2)CC1 ZINC000022921911 555975868 /nfs/dbraw/zinc/97/58/68/555975868.db2.gz LKAHXGBDSODHQA-HHHXNRCGSA-N 1 2 455.562 2.847 50 0 JFAALO COC(=O)c1ccc2c(c1)[nH]c(=S)n(CCCC(=O)N1CC[NH+](Cc3ccccc3)CC1)c2=O ZINC000012415905 555977347 /nfs/dbraw/zinc/97/73/47/555977347.db2.gz MKIAOYWIHWGIID-UHFFFAOYSA-N 1 2 480.590 2.970 50 0 JFAALO C[C@]1(c2cc3ccccc3o2)NC(=O)N(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C1=O ZINC000022928289 555978580 /nfs/dbraw/zinc/97/85/80/555978580.db2.gz BMDVQZVQXQRLPO-RUZDIDTESA-N 1 2 462.506 2.704 50 0 JFAALO C[C@@H](C(=O)Nc1cccc(Br)c1)N1CC[NH+](CC(=O)N2CCCCCC2)CC1 ZINC000022929848 555982799 /nfs/dbraw/zinc/98/27/99/555982799.db2.gz WTTDGIOQIQKEPR-KRWDZBQOSA-N 1 2 451.409 2.796 50 0 JFAALO COc1ccc(CCN2C(=O)C[C@@H](N3CC[NH+](C/C=C\c4ccccc4)CC3)C2=O)cc1OC ZINC000022936630 555989445 /nfs/dbraw/zinc/98/94/45/555989445.db2.gz MXSBDSMZTRWYLV-FBQZBAQISA-N 1 2 463.578 2.705 50 0 JFAALO COc1ccc(CCN2C(=O)C[C@@H]([NH+]3CCN(C/C=C\c4ccccc4)CC3)C2=O)cc1OC ZINC000022936630 555989446 /nfs/dbraw/zinc/98/94/46/555989446.db2.gz MXSBDSMZTRWYLV-FBQZBAQISA-N 1 2 463.578 2.705 50 0 JFAALO O=C(NCc1ccc(N2CCOCC2)[nH+]c1)c1ccc(Cl)c(S(=O)(=O)NCc2ccco2)c1 ZINC000022993822 555996424 /nfs/dbraw/zinc/99/64/24/555996424.db2.gz BPFUPAGHJOSILA-UHFFFAOYSA-N 1 2 490.969 2.573 50 0 JFAALO COc1ccc(Cl)cc1NC(=O)CN(C(=O)N1CC[NH+](C)CC1)S(=O)(=O)c1ccc(C)cc1 ZINC000022996843 555996653 /nfs/dbraw/zinc/99/66/53/555996653.db2.gz WEMNVYNTXWDZSL-UHFFFAOYSA-N 1 2 495.001 2.654 50 0 JFAALO CN1c2ccc(S(=O)(=O)N3CC[NH+](CCOc4ccc(Cl)cc4)CC3)cc2C(C)(C)C1=O ZINC000015822411 556010701 /nfs/dbraw/zinc/01/07/01/556010701.db2.gz FXNZNNXMQUXCOT-UHFFFAOYSA-N 1 2 478.014 2.979 50 0 JFAALO O=C(Nc1nc2c(s1)C(=O)C[C@H](C(=O)N1CC[NH+](Cc3cccs3)CC1)C2)c1cccnc1 ZINC000023129752 556018798 /nfs/dbraw/zinc/01/87/98/556018798.db2.gz RHRDOBGHFYDRMM-MRXNPFEDSA-N 1 2 481.603 2.941 50 0 JFAALO CC(C)(C)NC(=O)C[NH+]1CCN(CC(=O)N2c3ccccc3OC[C@@H]2c2ccccc2)CC1 ZINC000023247678 556033715 /nfs/dbraw/zinc/03/37/15/556033715.db2.gz ZRBMQFUKTDHZJD-JOCHJYFZSA-N 1 2 450.583 2.686 50 0 JFAALO O=C(CN1CC[NH+](Cc2ccc3c(c2)CCO3)CC1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 ZINC000023247922 556034045 /nfs/dbraw/zinc/03/40/45/556034045.db2.gz RKFSUNPNQBSMQH-HSZRJFAPSA-N 1 2 463.578 2.874 50 0 JFAALO O=C(C[NH+]1CCN(Cc2ccc3c(c2)CCO3)CC1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 ZINC000023247922 556034048 /nfs/dbraw/zinc/03/40/48/556034048.db2.gz RKFSUNPNQBSMQH-HSZRJFAPSA-N 1 2 463.578 2.874 50 0 JFAALO Cn1cc[nH+]c1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(F)cc1 ZINC000012560133 556051849 /nfs/dbraw/zinc/05/18/49/556051849.db2.gz NFJXURGFPOLUDE-OAQYLSRUSA-N 1 2 456.543 2.866 50 0 JFAALO O=S(=O)(Nc1ccc([NH+]2CCCCCC2)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000012560862 556053379 /nfs/dbraw/zinc/05/33/79/556053379.db2.gz MLOMOAILNTZBCR-UHFFFAOYSA-N 1 2 479.624 2.889 50 0 JFAALO CC(=O)c1ccc(N2CCN(CC(=O)N3CC[NH+](Cc4ccccc4F)CC3)CC2)c(F)c1 ZINC000012563078 556057628 /nfs/dbraw/zinc/05/76/28/556057628.db2.gz USSXBLGHJGASLC-UHFFFAOYSA-N 1 2 456.537 2.634 50 0 JFAALO Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1 ZINC000012567596 556067167 /nfs/dbraw/zinc/06/71/67/556067167.db2.gz RANGIOAFBFXGLI-UHFFFAOYSA-N 1 2 486.001 2.552 50 0 JFAALO COc1ccc([C@@H](NC(=O)CCCN(C)S(=O)(=O)c2ccc(C(C)=O)cc2)c2[nH+]ccn2C)cc1 ZINC000012573386 556074076 /nfs/dbraw/zinc/07/40/76/556074076.db2.gz ZWRDFLRROXFTAL-XMMPIXPASA-N 1 2 498.605 2.938 50 0 JFAALO COc1ccc([C@H](NC(=O)CCCN(C)S(=O)(=O)c2ccc(C(C)=O)cc2)c2[nH+]ccn2C)cc1 ZINC000012573394 556074205 /nfs/dbraw/zinc/07/42/05/556074205.db2.gz ZWRDFLRROXFTAL-DEOSSOPVSA-N 1 2 498.605 2.938 50 0 JFAALO O=C(CSc1ncccc1C(=O)N1CC[NH+](Cc2ccncc2)CC1)Nc1ccc2c(c1)OCO2 ZINC000023800889 556088461 /nfs/dbraw/zinc/08/84/61/556088461.db2.gz WRTTVOOSKCSPSQ-UHFFFAOYSA-N 1 2 491.573 2.894 50 0 JFAALO Cc1ccc([C@H](C[NH+]2CCOCC2)NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1 ZINC000023872972 556095790 /nfs/dbraw/zinc/09/57/90/556095790.db2.gz WHBOZRGXAFQOHX-NRFANRHFSA-N 1 2 477.652 2.647 50 0 JFAALO O=C(c1cccc(S(=O)(=O)N2CCCCC2)c1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000023872953 556095855 /nfs/dbraw/zinc/09/58/55/556095855.db2.gz BYLMBSHKFPFAAZ-UHFFFAOYSA-N 1 2 471.579 2.548 50 0 JFAALO CCn1c(C[NH+]2CCN(c3ccccn3)CC2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 ZINC000023955800 556103903 /nfs/dbraw/zinc/10/39/03/556103903.db2.gz WYEMTZPFJJSDKT-UHFFFAOYSA-N 1 2 468.627 2.948 50 0 JFAALO O=C(N[C@@H](C[NH+]1CCOCC1)c1ccccc1)c1cccc(S(=O)(=O)NCc2ccccc2)c1 ZINC000023956409 556105241 /nfs/dbraw/zinc/10/52/41/556105241.db2.gz IAKURPMXMNBDEV-VWLOTQADSA-N 1 2 479.602 2.968 50 0 JFAALO O=C(Cn1c(=O)[nH]c(=O)c2ccccc21)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000023967726 556107374 /nfs/dbraw/zinc/10/73/74/556107374.db2.gz GPPIVKPYGUQRDX-UHFFFAOYSA-N 1 2 490.510 2.902 50 0 JFAALO O=C(Nc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1)c1cc2c(s1)CCCC2 ZINC000023995584 556115700 /nfs/dbraw/zinc/11/57/00/556115700.db2.gz OSYCWYKPNWFYLU-UHFFFAOYSA-N 1 2 463.625 2.880 50 0 JFAALO Cn1cc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCCO4)CC2)c(-c2ccc3c(c2)OCCCO3)n1 ZINC000024179236 556125503 /nfs/dbraw/zinc/12/55/03/556125503.db2.gz LZAXKKNMGKXQNE-UHFFFAOYSA-N 1 2 490.560 2.978 50 0 JFAALO CC(=O)Nc1cccc(NC(=O)C(=O)NC[C@@H](c2cccnc2)[NH+]2CCN(c3ccccc3)CC2)c1 ZINC000016890526 556171512 /nfs/dbraw/zinc/17/15/12/556171512.db2.gz UBAZPIHKKNQARD-VWLOTQADSA-N 1 2 486.576 2.658 50 0 JFAALO O=S(=O)(NC1CCN(c2[nH+]cnc3c2cnn3-c2ccc(F)cc2)CC1)c1cccs1 ZINC000025057609 556176561 /nfs/dbraw/zinc/17/65/61/556176561.db2.gz NSVQVQDFJDUXIF-UHFFFAOYSA-N 1 2 458.544 2.963 50 0 JFAALO COc1ccc(-c2cnc3ncnn3c2N2CC[NH+](CC(=O)N(C)c3ccccc3)CC2)cc1OC ZINC000025149800 556189942 /nfs/dbraw/zinc/18/99/42/556189942.db2.gz UBOCIBBGQBMIGO-UHFFFAOYSA-N 1 2 487.564 2.594 50 0 JFAALO COc1cn(CC(=O)NCc2ccc(F)cc2)c(C[NH+]2CCN(c3ccccc3)CC2)cc1=O ZINC000016974682 556193229 /nfs/dbraw/zinc/19/32/29/556193229.db2.gz XEDZOLKNBYGUKW-UHFFFAOYSA-N 1 2 464.541 2.635 50 0 JFAALO COc1cn(CC(=O)NCCc2ccccc2)c(C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1=O ZINC000016974565 556193309 /nfs/dbraw/zinc/19/33/09/556193309.db2.gz IKLWMMMWTFTMDQ-UHFFFAOYSA-N 1 2 478.568 2.677 50 0 JFAALO Cc1ccc(CNC(=O)C(=O)NC[C@H](c2cccnc2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000017041301 556208112 /nfs/dbraw/zinc/20/81/12/556208112.db2.gz XGBSCHJQIHHODV-RUZDIDTESA-N 1 2 457.578 2.686 50 0 JFAALO COc1c2c(cc3c1[C@H](c1c(O)n(-c4ccccc4)c(=S)n(C)c1=O)[N@H+](C)CC3)OCO2 ZINC000017146191 556226421 /nfs/dbraw/zinc/22/64/21/556226421.db2.gz CUUNIAYHXYPEMV-GOSISDBHSA-N 1 2 453.520 2.926 50 0 JFAALO COc1c2c(cc3c1[C@H](c1c(O)n(-c4ccccc4)c(=S)n(C)c1=O)[N@@H+](C)CC3)OCO2 ZINC000017146191 556226423 /nfs/dbraw/zinc/22/64/23/556226423.db2.gz CUUNIAYHXYPEMV-GOSISDBHSA-N 1 2 453.520 2.926 50 0 JFAALO C[NH+]1CCN(S(=O)(=O)c2ccc(SCC(=O)Nc3cccc4ccccc43)nc2)CC1 ZINC000017179401 556233939 /nfs/dbraw/zinc/23/39/39/556233939.db2.gz QFXAWDDYQQGVNH-UHFFFAOYSA-N 1 2 456.593 2.902 50 0 JFAALO CCOC(=O)c1c[nH]nc1S(=O)(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000017306767 556254419 /nfs/dbraw/zinc/25/44/19/556254419.db2.gz QRKKESCDYNPSSM-UHFFFAOYSA-N 1 2 454.552 2.682 50 0 JFAALO CC[NH+]1CCN(C(=O)[C@H](C)OC(=O)c2ccc(NS(=O)(=O)c3ccc(C)c(C)c3)cc2)CC1 ZINC000013063402 556260174 /nfs/dbraw/zinc/26/01/74/556260174.db2.gz BSVLNOJECMBMSN-IBGZPJMESA-N 1 2 473.595 2.814 50 0 JFAALO O=S(=O)(c1ccc2c(c1)OCCCO2)N1CC[NH+](C[C@@H](O)COc2cccc3ccccc32)CC1 ZINC000017741488 556265461 /nfs/dbraw/zinc/26/54/61/556265461.db2.gz SQRNLQJKECAZOP-OAQYLSRUSA-N 1 2 498.601 2.747 50 0 JFAALO CCOC(=O)C1C(C[NH+]2CCN(c3cccc(C)c3)CC2)=NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000027384220 556277745 /nfs/dbraw/zinc/27/77/45/556277745.db2.gz HCTPXDGYBMYXSG-DEOSSOPVSA-N 1 2 464.566 2.997 50 0 JFAALO Cc1cccc(OCC(=O)Nc2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2Cl)c1C ZINC000018091300 556286582 /nfs/dbraw/zinc/28/65/82/556286582.db2.gz BWJAXCZGPNFEMT-UHFFFAOYSA-N 1 2 451.976 2.910 50 0 JFAALO Cc1cc(N2CCN([C@H](C)C(=O)NCC(=O)Nc3ccc(F)c(F)c3F)CC2)nc(C(C)C)[nH+]1 ZINC000027545431 556294558 /nfs/dbraw/zinc/29/45/58/556294558.db2.gz PRLCPWJIAQXXEH-OAHLLOKOSA-N 1 2 478.519 2.591 50 0 JFAALO O=C(C[N@@H+]1CCc2sccc2[C@H]1C1CC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000013120923 556334792 /nfs/dbraw/zinc/33/47/92/556334792.db2.gz UWXKBEDBQOKSRF-JOCHJYFZSA-N 1 2 461.609 2.717 50 0 JFAALO O=C(C[N@H+]1CCc2sccc2[C@H]1C1CC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000013120923 556334796 /nfs/dbraw/zinc/33/47/96/556334796.db2.gz UWXKBEDBQOKSRF-JOCHJYFZSA-N 1 2 461.609 2.717 50 0 JFAALO COc1cc(OC)cc([C@H](NC(=O)[C@@H]2CC(=O)N(c3ccccc3F)C2)c2[nH+]ccn2C)c1 ZINC000029130834 556347788 /nfs/dbraw/zinc/34/77/88/556347788.db2.gz ZABUGCUMXRFYLA-ZHRRBRCNSA-N 1 2 452.486 2.835 50 0 JFAALO COC(=O)c1ccc2c(c1)nc(C[N@@H+]1CCCN(c3ccc(C(F)(F)F)cn3)CC1)[nH]c2=O ZINC000029188531 556349001 /nfs/dbraw/zinc/34/90/01/556349001.db2.gz PPCWCFZNCIKPQF-UHFFFAOYSA-N 1 2 461.444 2.836 50 0 JFAALO COC(=O)c1ccc2c(c1)nc(C[N@H+]1CCCN(c3ccc(C(F)(F)F)cn3)CC1)[nH]c2=O ZINC000029188531 556349006 /nfs/dbraw/zinc/34/90/06/556349006.db2.gz PPCWCFZNCIKPQF-UHFFFAOYSA-N 1 2 461.444 2.836 50 0 JFAALO COCC[NH+]1CCN(C(=O)c2cnn(-c3ncc4c(n3)-c3cc(OC)ccc3CC4)c2C2CC2)CC1 ZINC000019607662 556357222 /nfs/dbraw/zinc/35/72/22/556357222.db2.gz MKMPKVLCRDJECN-UHFFFAOYSA-N 1 2 488.592 2.718 50 0 JFAALO CN(C)c1ccc(C(=O)N2CCC[C@@H](N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2)cc1 ZINC000019758379 556366286 /nfs/dbraw/zinc/36/62/86/556366286.db2.gz LAMNTPFGXHSPQM-HSZRJFAPSA-N 1 2 450.583 2.904 50 0 JFAALO O=C(C[C@@H]1C(=O)N(CC[NH+]2CCOCC2)c2nc3ccccc3n21)Nc1ccc(Cl)cc1 ZINC000019817456 556383508 /nfs/dbraw/zinc/38/35/08/556383508.db2.gz MOBNIVVTLNZROM-HXUWFJFHSA-N 1 2 453.930 2.938 50 0 JFAALO Cc1cc(N2CCCCS2(=O)=O)cc(C)c1S(=O)(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019821125 556391764 /nfs/dbraw/zinc/39/17/64/556391764.db2.gz XOFHEDYYVGSMSI-UHFFFAOYSA-N 1 2 477.652 2.740 50 0 JFAALO CCOC(=O)C1=C(C[NH2+][C@@H](C)c2ccc(S(C)(=O)=O)cc2)NC(=O)N[C@@H]1c1ccccc1 ZINC000032797374 556496318 /nfs/dbraw/zinc/49/63/18/556496318.db2.gz MYPFRQODBGJRQF-YCRPNKLZSA-N 1 2 457.552 2.612 50 0 JFAALO CCOC(=O)C1C(C[NH2+][C@@H](C)c2ccc(S(C)(=O)=O)cc2)=NC(=O)N[C@@H]1c1ccccc1 ZINC000032797374 556496321 /nfs/dbraw/zinc/49/63/21/556496321.db2.gz MYPFRQODBGJRQF-YCRPNKLZSA-N 1 2 457.552 2.612 50 0 JFAALO O=C(CN1CCN(C(=O)NCCc2cn3c([nH+]2)CCCC3)CC1)Nc1ccccc1C(F)(F)F ZINC000032803561 556497675 /nfs/dbraw/zinc/49/76/75/556497675.db2.gz WQFURAOCUBROLX-UHFFFAOYSA-N 1 2 478.519 2.747 50 0 JFAALO O=C(c1ccc(N2CCCS2(=O)=O)cc1)N1CC[NH+](CCOc2ccc(Cl)cc2)CC1 ZINC000032819191 556503750 /nfs/dbraw/zinc/50/37/50/556503750.db2.gz NVVOQVYDPSLXMD-UHFFFAOYSA-N 1 2 463.987 2.717 50 0 JFAALO CCN(CC)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCCC[N@@H+]3CCCC[C@H]3C)c(=O)c2c1 ZINC000006181398 562937104 /nfs/dbraw/zinc/93/71/04/562937104.db2.gz DTVKRZUTARXFCC-QGZVFWFLSA-N 1 2 462.616 2.965 50 0 JFAALO CCN(CC)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCCC[N@H+]3CCCC[C@H]3C)c(=O)c2c1 ZINC000006181398 562937105 /nfs/dbraw/zinc/93/71/05/562937105.db2.gz DTVKRZUTARXFCC-QGZVFWFLSA-N 1 2 462.616 2.965 50 0 JFAALO CCOc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3c(C)noc3/C=C/[NH+](C)C)C2)cc1 ZINC000049693987 563203133 /nfs/dbraw/zinc/20/31/33/563203133.db2.gz HQSVGOZCJXSDOS-VSOYFRJCSA-N 1 2 462.572 2.953 50 0 JFAALO Cc1noc(/C=C/[NH+](C)C)c1S(=O)(=O)N1CCC[C@@H](C(=O)NCCC2=CCCCC2)C1 ZINC000049693950 563203141 /nfs/dbraw/zinc/20/31/41/563203141.db2.gz KWBUJVRIYSTVPY-LBKOFNPBSA-N 1 2 450.605 2.923 50 0 JFAALO CC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000008439701 569589850 /nfs/dbraw/zinc/58/98/50/569589850.db2.gz DKPLYQSFTMZFGQ-FQEVSTJZSA-N 1 2 468.554 2.757 50 0 JFAALO CC(=O)Oc1ccc2oc(=O)c3c(c2c1)CCCN3C(=O)C[NH+]1CCN(c2ccccc2)CC1 ZINC000055226393 569591279 /nfs/dbraw/zinc/59/12/79/569591279.db2.gz DUJUJTKXCOLQDC-UHFFFAOYSA-N 1 2 461.518 2.820 50 0 biogenic JFAALO COc1ccc(CNC(=O)C(=O)NC[C@@H](c2ccco2)[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000056945510 569592781 /nfs/dbraw/zinc/59/27/81/569592781.db2.gz DTIOVYMVBNVNNV-QHCPKHFHSA-N 1 2 480.540 2.723 50 0 JFAALO COc1ccccc1CNC(=O)C(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccccc2)CC1 ZINC000056945304 569592820 /nfs/dbraw/zinc/59/28/20/569592820.db2.gz BDOUUGBCLFDHOH-QFIPXVFZSA-N 1 2 462.550 2.584 50 0 JFAALO CC(C)Cn1c2c(nc1N1CC[NH+](Cc3ccc(Cl)cc3Cl)CC1)n(C)c(=O)[nH]c2=O ZINC000056952485 569593248 /nfs/dbraw/zinc/59/32/48/569593248.db2.gz GQJUDBBKJZZELD-UHFFFAOYSA-N 1 2 465.385 2.708 50 0 JFAALO Cc1cccc(Cn2c(N3CC[NH+](Cc4ccccc4Cl)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1 ZINC000056952644 569593250 /nfs/dbraw/zinc/59/32/50/569593250.db2.gz CWGGFYDRQKZSCM-UHFFFAOYSA-N 1 2 478.984 2.756 50 0 JFAALO CCCCn1c2nc(CSc3nnc(C[NH+]4CCCC4)n3-c3ccccc3)n(C)c2c(=O)[nH]c1=O ZINC000008710138 569595646 /nfs/dbraw/zinc/59/56/46/569595646.db2.gz SSURAWSAUNQIAT-UHFFFAOYSA-N 1 2 494.625 2.692 50 0 JFAALO Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C[NH2+][C@H](c1ccco1)c1ccccc1 ZINC000057296885 569596195 /nfs/dbraw/zinc/59/61/95/569596195.db2.gz YXUAPHWEGJYNAT-DEOSSOPVSA-N 1 2 469.563 2.927 50 0 JFAALO COC(=O)c1ccc(COc2coc(C[NH+]3CCN(c4ccccc4OC)CC3)cc2=O)o1 ZINC000057360899 569599374 /nfs/dbraw/zinc/59/93/74/569599374.db2.gz ZJPZUMFQBFTBRH-UHFFFAOYSA-N 1 2 454.479 2.929 50 0 JFAALO CCOC(=O)C1C(C[NH+]2CCC(NC(=O)OC(C)(C)C)CC2)=NC(=O)N[C@H]1c1ccccc1 ZINC000057414351 569599775 /nfs/dbraw/zinc/59/97/75/569599775.db2.gz KYRKQEOHYXPSPV-FQEVSTJZSA-N 1 2 458.559 2.847 50 0 JFAALO CCOC(=O)C1=C(C[NH+]2CCC(NC(=O)OC(C)(C)C)CC2)NC(=O)N[C@H]1c1ccccc1 ZINC000057414351 569599777 /nfs/dbraw/zinc/59/97/77/569599777.db2.gz KYRKQEOHYXPSPV-FQEVSTJZSA-N 1 2 458.559 2.847 50 0 JFAALO CCOC(=O)C1C(C[NH+]2CCC(NC(=O)OC(C)(C)C)CC2)=NC(=O)N[C@@H]1c1ccccc1 ZINC000057414348 569599827 /nfs/dbraw/zinc/59/98/27/569599827.db2.gz KYRKQEOHYXPSPV-HXUWFJFHSA-N 1 2 458.559 2.847 50 0 JFAALO CCOC(=O)C1=C(C[NH+]2CCC(NC(=O)OC(C)(C)C)CC2)NC(=O)N[C@@H]1c1ccccc1 ZINC000057414348 569599828 /nfs/dbraw/zinc/59/98/28/569599828.db2.gz KYRKQEOHYXPSPV-HXUWFJFHSA-N 1 2 458.559 2.847 50 0 JFAALO CCc1ccc([C@@H]2NC(=O)N=C(C[NH+]3CCN(c4ccccc4OC)CC3)C2C(=O)OC)cc1 ZINC000057415226 569600674 /nfs/dbraw/zinc/60/06/74/569600674.db2.gz LPSUHEYDSJVMET-DEOSSOPVSA-N 1 2 464.566 2.861 50 0 JFAALO COc1ccc(NC(=O)c2nnc(CCCC(=O)N3CCN(c4cccc[nH+]4)CC3)s2)cc1 ZINC000032987792 569609746 /nfs/dbraw/zinc/60/97/46/569609746.db2.gz NAGNDVGTOHKNJM-UHFFFAOYSA-N 1 2 466.567 2.866 50 0 JFAALO COc1ccc(-c2csc3nc(C)nc(N4CC[NH+]([C@H]5CCS(=O)(=O)C5)CC4)c23)cc1OC ZINC000062264281 569610409 /nfs/dbraw/zinc/61/04/09/569610409.db2.gz SSPGRCIUGJJMEC-KRWDZBQOSA-N 1 2 488.635 2.993 50 0 JFAALO Cc1cc2nc(C)c(=O)n(CCC(=O)NCC[NH+]3CCN(c4ccccc4F)CC3)c2cc1C ZINC000033005713 569614480 /nfs/dbraw/zinc/61/44/80/569614480.db2.gz JWSVFDHITRTECU-UHFFFAOYSA-N 1 2 465.573 2.789 50 0 JFAALO C[C@@H]1Cc2cc(S(=O)(=O)NCC[NH+]3CCN(c4ccccc4F)CC3)ccc2N1C(=O)C1CC1 ZINC000063552367 569615522 /nfs/dbraw/zinc/61/55/22/569615522.db2.gz HXLIBQDPFVLGFB-GOSISDBHSA-N 1 2 486.613 2.614 50 0 JFAALO COc1cccc(C[N@@H+]2C[C@H](n3cnnn3)C[C@H]2C(=O)NCc2cccc(C(F)(F)F)c2)c1 ZINC000064024113 569616152 /nfs/dbraw/zinc/61/61/52/569616152.db2.gz RQDMUVVIKXAKQC-QUCCMNQESA-N 1 2 460.460 2.833 50 0 JFAALO COc1cccc(C[N@H+]2C[C@H](n3cnnn3)C[C@H]2C(=O)NCc2cccc(C(F)(F)F)c2)c1 ZINC000064024113 569616153 /nfs/dbraw/zinc/61/61/53/569616153.db2.gz RQDMUVVIKXAKQC-QUCCMNQESA-N 1 2 460.460 2.833 50 0 JFAALO CC[C@@H](C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)n1c2ccccc2c2cnn(C)c(=O)c21 ZINC000064776122 569627842 /nfs/dbraw/zinc/62/78/42/569627842.db2.gz QBHSLIMLKROUOO-NRFANRHFSA-N 1 2 487.560 2.912 50 0 JFAALO COCCN(C[C@@H]1C[N@H+](C[C@H](O)COC(C)(C)C)CCO1)C(=O)c1cccc(C(F)(F)F)c1 ZINC000034691464 569645839 /nfs/dbraw/zinc/64/58/39/569645839.db2.gz OIHNHCXLKQVVGP-PMACEKPBSA-N 1 2 476.536 2.671 50 0 JFAALO COCCN(C[C@@H]1C[N@@H+](C[C@H](O)COC(C)(C)C)CCO1)C(=O)c1cccc(C(F)(F)F)c1 ZINC000034691464 569645840 /nfs/dbraw/zinc/64/58/40/569645840.db2.gz OIHNHCXLKQVVGP-PMACEKPBSA-N 1 2 476.536 2.671 50 0 JFAALO COc1cc(C(=O)N(CC(C)C)C[C@@H]2C[N@H+](C[C@H](O)COCC(C)C)CCO2)cc(OC)c1OC ZINC000034691317 569645926 /nfs/dbraw/zinc/64/59/26/569645926.db2.gz AVDCDJMIRBMOMZ-VXKWHMMOSA-N 1 2 496.645 2.545 50 0 JFAALO COc1cc(C(=O)N(CC(C)C)C[C@@H]2C[N@@H+](C[C@H](O)COCC(C)C)CCO2)cc(OC)c1OC ZINC000034691317 569645928 /nfs/dbraw/zinc/64/59/28/569645928.db2.gz AVDCDJMIRBMOMZ-VXKWHMMOSA-N 1 2 496.645 2.545 50 0 JFAALO O=C(c1ccc(F)cc1)N(CC1CC1)C[C@@H]1C[N@H+](C[C@H](O)COCc2ccccc2)CCO1 ZINC000034691660 569646060 /nfs/dbraw/zinc/64/60/60/569646060.db2.gz FBWVPOASIZYBBN-DQEYMECFSA-N 1 2 456.558 2.956 50 0 JFAALO O=C(c1ccc(F)cc1)N(CC1CC1)C[C@@H]1C[N@@H+](C[C@H](O)COCc2ccccc2)CCO1 ZINC000034691660 569646062 /nfs/dbraw/zinc/64/60/62/569646062.db2.gz FBWVPOASIZYBBN-DQEYMECFSA-N 1 2 456.558 2.956 50 0 JFAALO O=C(c1ccc(F)cc1)N(CC1CC1)C[C@@H]1C[N@H+](C[C@H](O)COc2ccc(F)cc2)CCO1 ZINC000034691683 569646157 /nfs/dbraw/zinc/64/61/57/569646157.db2.gz KWYSCAYTRONRII-UPVQGACJSA-N 1 2 460.521 2.958 50 0 JFAALO O=C(c1ccc(F)cc1)N(CC1CC1)C[C@@H]1C[N@@H+](C[C@H](O)COc2ccc(F)cc2)CCO1 ZINC000034691683 569646158 /nfs/dbraw/zinc/64/61/58/569646158.db2.gz KWYSCAYTRONRII-UPVQGACJSA-N 1 2 460.521 2.958 50 0 JFAALO CC[N@H+](CCCNC(=O)c1nc(CCS(=O)(=O)c2ccc(F)cc2)no1)c1ccccc1 ZINC000065117559 569667206 /nfs/dbraw/zinc/66/72/06/569667206.db2.gz WMVBPVLNURSLFQ-UHFFFAOYSA-N 1 2 460.531 2.872 50 0 JFAALO CC[N@@H+](CCCNC(=O)c1nc(CCS(=O)(=O)c2ccc(F)cc2)no1)c1ccccc1 ZINC000065117559 569667208 /nfs/dbraw/zinc/66/72/08/569667208.db2.gz WMVBPVLNURSLFQ-UHFFFAOYSA-N 1 2 460.531 2.872 50 0 JFAALO C[NH+]1CCN(S(=O)(=O)c2ccc(SCc3cc(Cl)c4c(c3)OCCO4)nc2)CC1 ZINC000034872128 569668460 /nfs/dbraw/zinc/66/84/60/569668460.db2.gz ARWJTRFAOKJNEV-UHFFFAOYSA-N 1 2 455.989 2.735 50 0 JFAALO O=C(Cn1ncc2c1nc[nH+]c2N1CCN(c2ccccc2)CC1)Nc1ccc2c(c1)OCCO2 ZINC000065295429 569670236 /nfs/dbraw/zinc/67/02/36/569670236.db2.gz OZOJBTHAURAMBZ-UHFFFAOYSA-N 1 2 471.521 2.563 50 0 JFAALO COc1ccc(NC(=O)N2CCN(c3cc(-n4nc(C)cc4C)nc(C)[nH+]3)CC2)c(OC)c1 ZINC000065365612 569675519 /nfs/dbraw/zinc/67/55/19/569675519.db2.gz FKVHZFXNDQBILY-UHFFFAOYSA-N 1 2 451.531 2.959 50 0 JFAALO Cc1ccc(-c2cc3c(=O)n(CCC(=O)N4CCN(c5cccc[nH+]5)CC4)ccn3n2)cc1C ZINC000067262300 569683039 /nfs/dbraw/zinc/68/30/39/569683039.db2.gz GYEPURBMYOKAGB-UHFFFAOYSA-N 1 2 456.550 2.914 50 0 JFAALO CCOC(=O)C1C(C[N@H+]2CCC[C@H](C(=O)OCC)C2)=NC(=O)N[C@@H]1c1ccc(OCC)cc1 ZINC000067287660 569684830 /nfs/dbraw/zinc/68/48/30/569684830.db2.gz CQYYRDHSQVXCHO-LAUBAEHRSA-N 1 2 459.543 2.532 50 0 JFAALO CCOC(=O)C1C(C[N@@H+]2CCC[C@H](C(=O)OCC)C2)=NC(=O)N[C@@H]1c1ccc(OCC)cc1 ZINC000067287660 569684831 /nfs/dbraw/zinc/68/48/31/569684831.db2.gz CQYYRDHSQVXCHO-LAUBAEHRSA-N 1 2 459.543 2.532 50 0 JFAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1ccc(OCC)cc1 ZINC000067287660 569684832 /nfs/dbraw/zinc/68/48/32/569684832.db2.gz CQYYRDHSQVXCHO-LAUBAEHRSA-N 1 2 459.543 2.532 50 0 JFAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1ccc(OCC)cc1 ZINC000067287660 569684833 /nfs/dbraw/zinc/68/48/33/569684833.db2.gz CQYYRDHSQVXCHO-LAUBAEHRSA-N 1 2 459.543 2.532 50 0 JFAALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(Cn4nnc5ccccc54)cc3)cc2)CC1 ZINC000035388190 569686914 /nfs/dbraw/zinc/68/69/14/569686914.db2.gz ZLPSMICQGXSTNP-UHFFFAOYSA-N 1 2 490.589 2.668 50 0 JFAALO O=C(C[NH+]1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2)Nc1ccccc1F ZINC000035430725 569695083 /nfs/dbraw/zinc/69/50/83/569695083.db2.gz PIADIJNUGLAOAK-UHFFFAOYSA-N 1 2 459.319 2.938 50 0 JFAALO CCN(CC)S(=O)(=O)c1ccc2c(cc(C(=O)N3CCN(c4cccc[nH+]4)CC3)n2C)c1 ZINC000035509469 569697846 /nfs/dbraw/zinc/69/78/46/569697846.db2.gz YUXLILXUFVLUHZ-UHFFFAOYSA-N 1 2 455.584 2.566 50 0 JFAALO CC[C@@H](C(=O)N1CCN(c2cccc[nH+]2)CC1)n1nc(C)c2nn(-c3ccccc3)c(C)c2c1=O ZINC000035509537 569697886 /nfs/dbraw/zinc/69/78/86/569697886.db2.gz CDEYSPSYELVKFW-NRFANRHFSA-N 1 2 471.565 2.894 50 0 JFAALO CC[C@H](C[NH+]1CCOCC1)NC(=O)c1c2c(cn(-c3ccccc3)c1=O)C(=O)CC(C)(C)C2 ZINC000035562117 569704663 /nfs/dbraw/zinc/70/46/63/569704663.db2.gz CMVNQBWXRMUXGY-GOSISDBHSA-N 1 2 451.567 2.833 50 0 JFAALO CC[C@@H](C[NH+]1CCOCC1)NC(=O)c1c(=O)n(-c2ccc(F)cc2)cc2c1CC(C)(C)CC2=O ZINC000035562110 569704708 /nfs/dbraw/zinc/70/47/08/569704708.db2.gz SZHTXSMVWDXQHP-SFHVURJKSA-N 1 2 469.557 2.972 50 0 JFAALO Cc1cc(Br)ccc1OCC(=O)Nc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1 ZINC000035570567 569704932 /nfs/dbraw/zinc/70/49/32/569704932.db2.gz JURWKKKJCZHDBP-UHFFFAOYSA-N 1 2 482.400 2.711 50 0 JFAALO Cc1nc(-c2ccc(S(=O)(=O)N3CCN(c4cc(-n5cc[nH+]c5)ncn4)CC3)s2)cs1 ZINC000082230215 569708058 /nfs/dbraw/zinc/70/80/58/569708058.db2.gz WWUYEGXASWKNON-UHFFFAOYSA-N 1 2 473.609 2.667 50 0 JFAALO COc1ccccc1C[NH+]1CCN(C(=O)CCNC(=O)c2ccc(Br)cc2)CC1 ZINC000089473682 569718662 /nfs/dbraw/zinc/71/86/62/569718662.db2.gz GGNULPRVZCLEJG-UHFFFAOYSA-N 1 2 460.372 2.922 50 0 JFAALO CCOC(=O)C1C(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)=NC(=O)N[C@H]1c1ccc(F)cc1 ZINC000095100969 569721648 /nfs/dbraw/zinc/72/16/48/569721648.db2.gz JIIWNXTVJPBJHZ-DEOSSOPVSA-N 1 2 496.539 2.543 50 0 JFAALO CCCCCCC(=O)N1CCN(c2nc(CN3CC[NH+](Cc4ccc(F)cc4)CC3)cc(=O)[nH]2)CC1 ZINC000035926674 569729922 /nfs/dbraw/zinc/72/99/22/569729922.db2.gz QFGRBMIQUUMEIR-UHFFFAOYSA-N 1 2 498.647 2.846 50 0 JFAALO CCCCCCC(=O)N1CCN(c2nc(C[NH+]3CCN(Cc4ccc(F)cc4)CC3)cc(=O)[nH]2)CC1 ZINC000035926674 569729923 /nfs/dbraw/zinc/72/99/23/569729923.db2.gz QFGRBMIQUUMEIR-UHFFFAOYSA-N 1 2 498.647 2.846 50 0 JFAALO COc1ccc(-c2nc(NCC[NH+]3CCOCC3)nc3nn(-c4ccc(F)cc4)c(N)c32)cc1 ZINC000035929299 569731424 /nfs/dbraw/zinc/73/14/24/569731424.db2.gz DYIYKPXGHGZZLL-UHFFFAOYSA-N 1 2 463.517 2.957 50 0 JFAALO CC(=O)c1ccc(N2CCN(CC(=O)N[C@@H](C)[C@@H](c3ccccc3)[NH+]3CCOCC3)CC2)c(F)c1 ZINC000095961256 569731786 /nfs/dbraw/zinc/73/17/86/569731786.db2.gz XDCWOTWNDHKSOI-DCFHFQCYSA-N 1 2 482.600 2.729 50 0 JFAALO COc1ccc(N2CN(CC[NH+]3CCOCC3)Cn3c(=O)c(Cc4ccccc4)c(C)nc32)cc1 ZINC000096791851 569743003 /nfs/dbraw/zinc/74/30/03/569743003.db2.gz GNKYQDOVMWIFCK-UHFFFAOYSA-N 1 2 475.593 2.852 50 0 JFAALO CCCNC(=O)N1CCC[N@H+](CC2=C(C(=O)OCC)[C@@H](c3ccccc3Cl)NC(=O)N2C)CC1 ZINC000035992883 569745170 /nfs/dbraw/zinc/74/51/70/569745170.db2.gz OHJJTKGDMDNXLW-OAQYLSRUSA-N 1 2 492.020 2.981 50 0 JFAALO CCCNC(=O)N1CCC[N@@H+](CC2=C(C(=O)OCC)[C@@H](c3ccccc3Cl)NC(=O)N2C)CC1 ZINC000035992883 569745171 /nfs/dbraw/zinc/74/51/71/569745171.db2.gz OHJJTKGDMDNXLW-OAQYLSRUSA-N 1 2 492.020 2.981 50 0 JFAALO CC[N@@H+]1CCc2c3ccccc3[nH]c2[C@@H]1c1c(=O)[nH]c(=O)n(-c2cc(OC)ccc2OC)c1O ZINC000097514690 569745411 /nfs/dbraw/zinc/74/54/11/569745411.db2.gz CGVHUDHOFJWBOS-QFIPXVFZSA-N 1 2 462.506 2.697 50 0 biogenic JFAALO CC[N@H+]1CCc2c3ccccc3[nH]c2[C@@H]1c1c(=O)[nH]c(=O)n(-c2cc(OC)ccc2OC)c1O ZINC000097514690 569745412 /nfs/dbraw/zinc/74/54/12/569745412.db2.gz CGVHUDHOFJWBOS-QFIPXVFZSA-N 1 2 462.506 2.697 50 0 biogenic JFAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)NC(C)C)CC2)N(C)C(=O)N[C@H]1c1ccccc1C ZINC000035993468 569745422 /nfs/dbraw/zinc/74/54/22/569745422.db2.gz UYJFRRHIYKZVIM-QFIPXVFZSA-N 1 2 471.602 2.634 50 0 JFAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)NC(C)C)CC2)N(C)C(=O)N[C@H]1c1ccccc1C ZINC000035993468 569745423 /nfs/dbraw/zinc/74/54/23/569745423.db2.gz UYJFRRHIYKZVIM-QFIPXVFZSA-N 1 2 471.602 2.634 50 0 JFAALO CCNC(=O)N1CCC[N@H+](CC2=C(C(=O)OCC)[C@@H](c3ccc(Cl)cc3)NC(=O)N2C)CC1 ZINC000036000163 569745445 /nfs/dbraw/zinc/74/54/45/569745445.db2.gz XXZXSGRYMTURSD-HXUWFJFHSA-N 1 2 477.993 2.591 50 0 JFAALO CCNC(=O)N1CCC[N@@H+](CC2=C(C(=O)OCC)[C@@H](c3ccc(Cl)cc3)NC(=O)N2C)CC1 ZINC000036000163 569745446 /nfs/dbraw/zinc/74/54/46/569745446.db2.gz XXZXSGRYMTURSD-HXUWFJFHSA-N 1 2 477.993 2.591 50 0 JFAALO CCNC(=O)N1CCC[N@H+](CC2=C(C(=O)OCC)[C@H](c3ccccc3C)NC(=O)N2CC)CC1 ZINC000036013945 569748746 /nfs/dbraw/zinc/74/87/46/569748746.db2.gz XTTWIMHVBNYOQH-QFIPXVFZSA-N 1 2 471.602 2.636 50 0 JFAALO CCNC(=O)N1CCC[N@@H+](CC2=C(C(=O)OCC)[C@H](c3ccccc3C)NC(=O)N2CC)CC1 ZINC000036013945 569748747 /nfs/dbraw/zinc/74/87/47/569748747.db2.gz XTTWIMHVBNYOQH-QFIPXVFZSA-N 1 2 471.602 2.636 50 0 JFAALO CCCOc1ccc(N2C(=O)C[C@H](N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1 ZINC000100043977 569751956 /nfs/dbraw/zinc/75/19/56/569751956.db2.gz SDUZAMQYHZMBKQ-NRFANRHFSA-N 1 2 451.523 2.654 50 0 JFAALO O=C1C[C@@H](N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1ccc(Br)cc1 ZINC000100505632 569763125 /nfs/dbraw/zinc/76/31/25/569763125.db2.gz YHLOEOHWTGKUQL-GOSISDBHSA-N 1 2 472.339 2.628 50 0 JFAALO O=C(COc1coc(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)cc1=O)NCc1ccco1 ZINC000036366850 569773039 /nfs/dbraw/zinc/77/30/39/569773039.db2.gz POHRNZOLFVOVHS-UHFFFAOYSA-N 1 2 457.914 2.904 50 0 JFAALO C[C@H](Sc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1)C(=O)N[C@H]1CCCc2ccccc21 ZINC000036386289 569774101 /nfs/dbraw/zinc/77/41/01/569774101.db2.gz OGIANUOYFQGXRZ-UWJYYQICSA-N 1 2 474.652 2.692 50 0 JFAALO COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1NC(=O)CCC(=O)c1ccc2c(c1)CCC2 ZINC000036389528 569774290 /nfs/dbraw/zinc/77/42/90/569774290.db2.gz PPYAEVPPXPSVKD-UHFFFAOYSA-N 1 2 485.606 2.722 50 0 JFAALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@H+](CC(=O)N1CCN(c3ncccn3)CC1)CC2 ZINC000036451047 569776251 /nfs/dbraw/zinc/77/62/51/569776251.db2.gz GUYPGGWWWZMIAC-SANMLTNESA-N 1 2 473.577 2.790 50 0 JFAALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@@H+](CC(=O)N1CCN(c3ncccn3)CC1)CC2 ZINC000036451047 569776253 /nfs/dbraw/zinc/77/62/53/569776253.db2.gz GUYPGGWWWZMIAC-SANMLTNESA-N 1 2 473.577 2.790 50 0 JFAALO COc1ccccc1-c1nc(NCC[NH+]2CCOCC2)nc2nn(Cc3ccccc3)c(N)c21 ZINC000037360093 569784078 /nfs/dbraw/zinc/78/40/78/569784078.db2.gz SFXCLXWFYKQOGZ-UHFFFAOYSA-N 1 2 459.554 2.877 50 0 JFAALO CCC1=C(C(=O)OC)[C@H](c2ccccc2F)N2C(CC(=O)NCC[NH+]3CCOCC3)=CSC2=N1 ZINC000102763226 569822449 /nfs/dbraw/zinc/82/24/49/569822449.db2.gz CJBPLDWXRHLXMF-QFIPXVFZSA-N 1 2 488.585 2.802 50 0 JFAALO CCC1=C(C(=O)OC)[C@@H](c2ccccc2F)N2C(CC(=O)NCC[NH+]3CCOCC3)=CSC2=N1 ZINC000102763228 569822514 /nfs/dbraw/zinc/82/25/14/569822514.db2.gz CJBPLDWXRHLXMF-JOCHJYFZSA-N 1 2 488.585 2.802 50 0 JFAALO COCc1nn2c(ncc3c2ccn(CC[NH+]2CCOCC2)c3=O)c1-c1ccc(Cl)cc1 ZINC000040397895 569825932 /nfs/dbraw/zinc/82/59/32/569825932.db2.gz AXVGDBRVIVSKOX-UHFFFAOYSA-N 1 2 453.930 2.843 50 0 JFAALO CCOC(=O)N1CCC(NC(=O)CSc2nnc(CCc3[nH]c4ccccc4[nH+]3)o2)CC1 ZINC000049448534 569847985 /nfs/dbraw/zinc/84/79/85/569847985.db2.gz YRAKNRTWXKBADG-UHFFFAOYSA-N 1 2 458.544 2.560 50 0 JFAALO CCOc1ccccc1N1CC[NH+](CC2=NC(=O)N[C@H](c3ccc(C)cc3)C2C(=O)OC)CC1 ZINC000051318389 569851533 /nfs/dbraw/zinc/85/15/33/569851533.db2.gz GAZKFZNECKDFDG-XMMPIXPASA-N 1 2 464.566 2.997 50 0 JFAALO C[C@H](CNC(=O)Cc1ccc(NS(=O)(=O)c2cccs2)cc1)[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000105722750 569853396 /nfs/dbraw/zinc/85/33/96/569853396.db2.gz DMUVQGACGFQXQK-BRWVUGGUSA-N 1 2 451.614 2.705 50 0 JFAALO CC[C@H](C(=O)Nc1cc(C)on1)[NH+]([C@H](CC)C(=O)Nc1cc(C)on1)[C@@H]1CCc2nnc(C)n2C1 ZINC000106188105 569853910 /nfs/dbraw/zinc/85/39/10/569853910.db2.gz CFZHJZFTJOQTIU-KZNAEPCWSA-N 1 2 484.561 2.631 50 0 JFAALO O=C(c1ccc(F)cc1)N(CC1CC1)C[C@H]1C[N@H+](C[C@@H](O)COCc2ccccc2)CCO1 ZINC000169678823 569869318 /nfs/dbraw/zinc/86/93/18/569869318.db2.gz FBWVPOASIZYBBN-JWQCQUIFSA-N 1 2 456.558 2.956 50 0 JFAALO O=C(c1ccc(F)cc1)N(CC1CC1)C[C@H]1C[N@@H+](C[C@@H](O)COCc2ccccc2)CCO1 ZINC000169678823 569869319 /nfs/dbraw/zinc/86/93/19/569869319.db2.gz FBWVPOASIZYBBN-JWQCQUIFSA-N 1 2 456.558 2.956 50 0 JFAALO O=C(c1ccc(Cn2ccn3nc4c(c3c2=O)CCCC4)cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000169760252 569872354 /nfs/dbraw/zinc/87/23/54/569872354.db2.gz SVQXHQQZVTVMBC-UHFFFAOYSA-N 1 2 468.561 2.781 50 0 JFAALO C[C@@H](C[NH+]1CCOCC1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2 ZINC000195665668 569873598 /nfs/dbraw/zinc/87/35/98/569873598.db2.gz YJTIVWXPKFBIPZ-DQFIXQBVSA-N 1 2 453.627 2.767 50 0 JFAALO C[C@@H]1CN(c2ccc(CNC(=O)C3=NN(c4ccccc4)[C@@H](C(=O)OC(C)(C)C)C3)c[nH+]2)CCO1 ZINC000221736019 569883781 /nfs/dbraw/zinc/88/37/81/569883781.db2.gz NQIZBUIHGQIORN-XMSQKQJNSA-N 1 2 479.581 2.900 50 0 JFAALO O=C(c1ccoc1)N1CC[NH+]([C@@H]2CCCC[C@@H]2NS(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000238901337 570047714 /nfs/dbraw/zinc/04/77/14/570047714.db2.gz LKYXCQICCPNKJE-VQTJNVASSA-N 1 2 451.976 2.981 50 0 JFAALO CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@@H+]2CCC[C@H]2c2ccc(OC)cc2OC)C1=O ZINC000245237244 570057222 /nfs/dbraw/zinc/05/72/22/570057222.db2.gz GWYSRCTZTZGSET-NBGIEHNGSA-N 1 2 466.538 2.729 50 0 JFAALO CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@H+]2CCC[C@H]2c2ccc(OC)cc2OC)C1=O ZINC000245237244 570057223 /nfs/dbraw/zinc/05/72/23/570057223.db2.gz GWYSRCTZTZGSET-NBGIEHNGSA-N 1 2 466.538 2.729 50 0 JFAALO O=C(NC1CC[NH+](Cc2nnn3c2CO[C@@H](c2ccccc2F)C3)CC1)c1ccc2[nH]cnc2c1 ZINC000263619173 570173653 /nfs/dbraw/zinc/17/36/53/570173653.db2.gz XHZJGYSOKOCAKN-XMMPIXPASA-N 1 2 475.528 2.959 50 0 JFAALO O=C(C[C@]1(c2cccc(F)c2)CC(=O)N(C2CCCC2)C1=O)N1CC[NH+](Cc2cccnc2)CC1 ZINC000299763795 570174799 /nfs/dbraw/zinc/17/47/99/570174799.db2.gz DFZJRRRSUWQHEF-HHHXNRCGSA-N 1 2 478.568 2.895 50 0 JFAALO COCCN1C(=O)C[C@](CC(=O)N2CC[NH+](Cc3cccs3)CC2)(c2ccccc2Cl)C1=O ZINC000299781515 570176404 /nfs/dbraw/zinc/17/64/04/570176404.db2.gz ROIMTXSBNWMYPB-XMMPIXPASA-N 1 2 490.025 2.779 50 0 JFAALO C[N@@H+]1C[C@H](OC(=O)c2ccn(C3CCCC3)n2)C[C@H]1CNC(=O)c1ccn(C2CCCC2)n1 ZINC000328600052 570179171 /nfs/dbraw/zinc/17/91/71/570179171.db2.gz VJNCMZBMCHUYHT-VQTJNVASSA-N 1 2 454.575 2.969 50 0 JFAALO C[N@H+]1C[C@H](OC(=O)c2ccn(C3CCCC3)n2)C[C@H]1CNC(=O)c1ccn(C2CCCC2)n1 ZINC000328600052 570179173 /nfs/dbraw/zinc/17/91/73/570179173.db2.gz VJNCMZBMCHUYHT-VQTJNVASSA-N 1 2 454.575 2.969 50 0 JFAALO COc1cc([C@H](C2Sc3nc(C)nn3C2=O)[NH+]2CCC3(CC2)OCCO3)cc(OC)c1OC ZINC000004078973 194375451 /nfs/dbraw/zinc/37/54/51/194375451.db2.gz MIEVBZOYXJADIM-QGZVFWFLSA-N 1 2 476.555 2.759 50 0 JFAALO C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[N@@H+](C)C3)cc1 ZINC000004177747 194383000 /nfs/dbraw/zinc/38/30/00/194383000.db2.gz XFQRGHCGFKKSOH-AWEZNQCLSA-N 1 2 476.624 2.650 50 0 JFAALO C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[N@H+](C)C3)cc1 ZINC000004177747 194383001 /nfs/dbraw/zinc/38/30/01/194383001.db2.gz XFQRGHCGFKKSOH-AWEZNQCLSA-N 1 2 476.624 2.650 50 0 JFAALO CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C[N@@H+]1CCC[C@H]1c1cccs1 ZINC000009257891 194641861 /nfs/dbraw/zinc/64/18/61/194641861.db2.gz WFQZJIRPRSBGEN-IBGZPJMESA-N 1 2 479.624 2.943 50 0 JFAALO CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C[N@H+]1CCC[C@H]1c1cccs1 ZINC000009257891 194641862 /nfs/dbraw/zinc/64/18/62/194641862.db2.gz WFQZJIRPRSBGEN-IBGZPJMESA-N 1 2 479.624 2.943 50 0 JFAALO C[C@@H](NC(=O)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009317693 194688792 /nfs/dbraw/zinc/68/87/92/194688792.db2.gz YSOHEJZAVVUORP-DYESRHJHSA-N 1 2 454.552 2.821 50 0 JFAALO COc1ccc(-c2n[nH]c(=S)n2CC(=O)NCc2ccc(C[NH+]3CCOCC3)cc2)cc1 ZINC000009887188 195014996 /nfs/dbraw/zinc/01/49/96/195014996.db2.gz GONQCJJXSPORGU-UHFFFAOYSA-N 1 2 453.568 2.765 50 0 JFAALO O=C(c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000012594383 195042998 /nfs/dbraw/zinc/04/29/98/195042998.db2.gz DFSUWYCJBBZGNX-UHFFFAOYSA-N 1 2 463.987 2.618 50 0 JFAALO Cc1ccc(NC(=O)[C@@H](C)[NH+]2CCC(C(=O)c3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1 ZINC000012682913 195084900 /nfs/dbraw/zinc/08/49/00/195084900.db2.gz UWBPRWWRHMMIKX-HXUWFJFHSA-N 1 2 499.633 2.938 50 0 JFAALO COc1cc2c(c(OC)c1OC)-c1ccc(N3CC[NH+](C)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2 ZINC000012657938 195078672 /nfs/dbraw/zinc/07/86/72/195078672.db2.gz BMMFLWAFXDUKNO-FQEVSTJZSA-N 1 2 467.566 2.615 50 0 biogenic JFAALO CCOC(=O)c1c(C)c(C(=O)OC)sc1NC(=O)C[N@H+](C)Cc1ccc(O)c(OC)c1 ZINC000012762974 195111965 /nfs/dbraw/zinc/11/19/65/195111965.db2.gz LYHKHZJNHWGIQS-UHFFFAOYSA-N 1 2 450.513 2.805 50 0 JFAALO CCOC(=O)c1c(C)c(C(=O)OC)sc1NC(=O)C[N@@H+](C)Cc1ccc(O)c(OC)c1 ZINC000012762974 195111968 /nfs/dbraw/zinc/11/19/68/195111968.db2.gz LYHKHZJNHWGIQS-UHFFFAOYSA-N 1 2 450.513 2.805 50 0 JFAALO CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@H+](C)Cc2c(C)nn(-c3ccccc3)c2C)C1=O ZINC000012818737 195148284 /nfs/dbraw/zinc/14/82/84/195148284.db2.gz HCXAJKQMOPJDFA-SANMLTNESA-N 1 2 474.565 2.809 50 0 JFAALO CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@@H+](C)Cc2c(C)nn(-c3ccccc3)c2C)C1=O ZINC000012818737 195148286 /nfs/dbraw/zinc/14/82/86/195148286.db2.gz HCXAJKQMOPJDFA-SANMLTNESA-N 1 2 474.565 2.809 50 0 JFAALO CSCC[C@H](NC(=O)c1ccccc1Br)C(=O)NCC(C)(C)[NH+]1CCOCC1 ZINC000012859463 195158980 /nfs/dbraw/zinc/15/89/80/195158980.db2.gz ZMMKKLUOSARCSE-KRWDZBQOSA-N 1 2 472.449 2.528 50 0 JFAALO O=C(CCSc1nc(Cl)nc2[nH]cnc21)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020650257 195195582 /nfs/dbraw/zinc/19/55/82/195195582.db2.gz HJUXYJOGSKHNGC-UHFFFAOYSA-N 1 2 460.947 2.562 50 0 JFAALO C[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(c3ccccc3C(=O)NCC[NH+]3CCOCC3)C(=O)N21 ZINC000020756409 195216008 /nfs/dbraw/zinc/21/60/08/195216008.db2.gz ZUBLKRJNTDZBPV-SBUREZEXSA-N 1 2 487.560 2.684 50 0 biogenic JFAALO O=C(CCC(=O)N1C[C@@H]2CCCN2c2ccccc21)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020987844 195261243 /nfs/dbraw/zinc/26/12/43/195261243.db2.gz XTIDFTFGQULOBZ-NRFANRHFSA-N 1 2 476.577 2.855 50 0 JFAALO Cc1ccc(NC(=O)CSc2nc(=O)n(CC[NH+]3CCOCC3)c3c2CCC3)cc1Cl ZINC000021264302 195292315 /nfs/dbraw/zinc/29/23/15/195292315.db2.gz WZOYLQWUHSGOQB-UHFFFAOYSA-N 1 2 463.003 2.757 50 0 JFAALO Cn1ccnc1SCC(=O)Nc1ccc(C(=O)NCc2ccccc2C[NH+]2CCOCC2)cc1 ZINC000021399787 195301001 /nfs/dbraw/zinc/30/10/01/195301001.db2.gz IAKCWUGSBWAETA-UHFFFAOYSA-N 1 2 479.606 2.913 50 0 JFAALO O=C(CSc1nc2ccccc2c(=O)n1CCC[NH+]1CCOCC1)Nc1ccc2c(c1)OCO2 ZINC000021455566 195301815 /nfs/dbraw/zinc/30/18/15/195301815.db2.gz GXLWIOWJHLZJLS-UHFFFAOYSA-N 1 2 482.562 2.578 50 0 JFAALO Cc1ccc(S(=O)(=O)N(C)c2cncc(C(=O)N3CCN(c4cccc[nH+]4)CC3)c2)cc1 ZINC000021931456 195335326 /nfs/dbraw/zinc/33/53/26/195335326.db2.gz YQNLUUXFSMIVCU-UHFFFAOYSA-N 1 2 451.552 2.573 50 0 JFAALO COC(=O)C1C(C[NH+]2CCN(c3ccccc3C)CC2)=NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000057478326 195343508 /nfs/dbraw/zinc/34/35/08/195343508.db2.gz CTLBUTVIYQRDQL-HSZRJFAPSA-N 1 2 450.539 2.607 50 0 JFAALO O=C(NC[C@H](c1cccnc1)[NH+]1CCN(c2ccc(F)cc2)CC1)C(=O)Nc1cccc(F)c1 ZINC000058136811 195366202 /nfs/dbraw/zinc/36/62/02/195366202.db2.gz VITWCOKCNUSCRN-HSZRJFAPSA-N 1 2 465.504 2.978 50 0 JFAALO COc1cccc(NC(=O)C(=O)NC[C@@H](c2cccnc2)[NH+]2CCN(c3ccc(F)cc3)CC2)c1 ZINC000058136817 195366222 /nfs/dbraw/zinc/36/62/22/195366222.db2.gz HOONWIYFFBTCPO-DEOSSOPVSA-N 1 2 477.540 2.848 50 0 JFAALO CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)C[NH+]2CCN(c3cccc(OC)c3)CC2)c1 ZINC000058160513 195368686 /nfs/dbraw/zinc/36/86/86/195368686.db2.gz GZNSBIQSJJDFGT-UHFFFAOYSA-N 1 2 474.627 2.795 50 0 JFAALO CC(=O)N1CC[NH+](Cc2ccc3c(c2)CN(C(=O)COc2ccccc2Cl)CCO3)CC1 ZINC000014887527 519584741 /nfs/dbraw/zinc/58/47/41/519584741.db2.gz AZWLVPMTVOTTDY-UHFFFAOYSA-N 1 2 457.958 2.804 50 0 JFAALO CC(C)CCn1nc(C(=O)N2CCOCC2)c2c1CCN(C(=O)c1ccccc1-c1[nH]cc[nH+]1)C2 ZINC000014535141 519704144 /nfs/dbraw/zinc/70/41/44/519704144.db2.gz CZWOUSQKYCYUDM-UHFFFAOYSA-N 1 2 476.581 2.990 50 0 JFAALO CCOC(=O)N1CC[NH+](C[C@@H](O)COc2ccc(Br)cc2Br)CC1 ZINC000012420347 520953389 /nfs/dbraw/zinc/95/33/89/520953389.db2.gz AMOFVGIZBXKKCZ-CYBMUJFWSA-N 1 2 466.170 2.725 50 0 JFAALO CCOc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)NC2CCN(c3ccccc3)CC2)cc1 ZINC000012202286 520974325 /nfs/dbraw/zinc/97/43/25/520974325.db2.gz YDYUUFWQXURHPU-DEOSSOPVSA-N 1 2 450.583 2.561 50 0 JFAALO CCOc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)NC2CCN(c3ccccc3)CC2)cc1 ZINC000012202286 520974333 /nfs/dbraw/zinc/97/43/33/520974333.db2.gz YDYUUFWQXURHPU-DEOSSOPVSA-N 1 2 450.583 2.561 50 0 JFAALO CCCCn1c2ccc(S(N)(=O)=O)cc2nc1C[N@H+](C)Cc1ccccc1N1CCOCC1 ZINC000012506474 521373486 /nfs/dbraw/zinc/37/34/86/521373486.db2.gz JXZIACYPGUEGPT-UHFFFAOYSA-N 1 2 471.627 2.952 50 0 JFAALO CCCCn1c2ccc(S(N)(=O)=O)cc2nc1C[N@@H+](C)Cc1ccccc1N1CCOCC1 ZINC000012506474 521373500 /nfs/dbraw/zinc/37/35/00/521373500.db2.gz JXZIACYPGUEGPT-UHFFFAOYSA-N 1 2 471.627 2.952 50 0 JFAALO CCOC(=O)c1c(C)n(C)c2ccc(OC[C@@H](O)C[NH+]3CCN(C(=O)c4ccccc4)CC3)cc21 ZINC000012421908 521398326 /nfs/dbraw/zinc/39/83/26/521398326.db2.gz RHAFBCOKWHVQFO-NRFANRHFSA-N 1 2 479.577 2.861 50 0 JFAALO CC[C@@H](C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)n1nc(C)n2c3ccoc3cc2c1=O ZINC000020416800 521817474 /nfs/dbraw/zinc/81/74/74/521817474.db2.gz WNRIZHFXGGEEQE-SFHVURJKSA-N 1 2 477.521 2.575 50 0 JFAALO COC(=O)c1cc(C)nc2c1c(=O)n(Cc1[nH+]cc(C)c(OC)c1C)c(=O)n2-c1ccccc1OC ZINC000046077287 521828090 /nfs/dbraw/zinc/82/80/90/521828090.db2.gz LSBMBRJQNCOISR-UHFFFAOYSA-N 1 2 490.516 2.720 50 0 JFAALO CN(C)S(=O)(=O)c1cc(C(=O)N2CC[NH+](CCc3ccncc3)CC2)c(Cl)cc1Cl ZINC000012413969 521968221 /nfs/dbraw/zinc/96/82/21/521968221.db2.gz INJQBVPCIJBTFL-UHFFFAOYSA-N 1 2 471.410 2.639 50 0 JFAALO COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@@]21C(=O)Nc2ccc(Cl)cc21 ZINC000020358289 522270835 /nfs/dbraw/zinc/27/08/35/522270835.db2.gz VWQFHLSYXDDIMQ-UAKAABGRSA-N 1 2 465.893 2.558 50 0 JFAALO COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@@]21C(=O)Nc2ccc(Cl)cc21 ZINC000020358289 522270842 /nfs/dbraw/zinc/27/08/42/522270842.db2.gz VWQFHLSYXDDIMQ-UAKAABGRSA-N 1 2 465.893 2.558 50 0 JFAALO COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3cccc(Cl)c3)[N@H+](C/C=C/c3ccco3)C2)nn1 ZINC000014954692 522330654 /nfs/dbraw/zinc/33/06/54/522330654.db2.gz LNEWLEGLTVQLBK-BYSMALMRSA-N 1 2 483.956 2.999 50 0 JFAALO COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3cccc(Cl)c3)[N@@H+](C/C=C/c3ccco3)C2)nn1 ZINC000014954692 522330670 /nfs/dbraw/zinc/33/06/70/522330670.db2.gz LNEWLEGLTVQLBK-BYSMALMRSA-N 1 2 483.956 2.999 50 0 JFAALO COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3ccccc3)[N@H+](C/C=C/c3ccc(OC)cc3)C2)nn1 ZINC000012281092 522330974 /nfs/dbraw/zinc/33/09/74/522330974.db2.gz YDFNSZBAQNJLBN-WOYDCNIKSA-N 1 2 489.576 2.761 50 0 JFAALO COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3ccccc3)[N@@H+](C/C=C/c3ccc(OC)cc3)C2)nn1 ZINC000012281092 522330978 /nfs/dbraw/zinc/33/09/78/522330978.db2.gz YDFNSZBAQNJLBN-WOYDCNIKSA-N 1 2 489.576 2.761 50 0 JFAALO COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3cccc(Cl)c3)[N@H+](Cc3cccc(C)n3)C2)nn1 ZINC000012246910 522331135 /nfs/dbraw/zinc/33/11/35/522331135.db2.gz NSBGFASWTOCSGI-UNMCSNQZSA-N 1 2 482.972 2.596 50 0 JFAALO COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3cccc(Cl)c3)[N@@H+](Cc3cccc(C)n3)C2)nn1 ZINC000012246910 522331143 /nfs/dbraw/zinc/33/11/43/522331143.db2.gz NSBGFASWTOCSGI-UNMCSNQZSA-N 1 2 482.972 2.596 50 0 JFAALO CC[C@@H](c1nc2ccccc2c(=O)n1CCC[NH+]1CCOCC1)N1C(=O)c2ccccc2C1=O ZINC000020518346 523131438 /nfs/dbraw/zinc/13/14/38/523131438.db2.gz MSPRDGIPLMLJEH-QFIPXVFZSA-N 1 2 460.534 2.866 50 0 JFAALO COc1ccc(-c2n[nH]cc2C[N@H+]2CC(=O)N(CCCN3CCCC3=O)C[C@H](OCC3CC3)C2)cc1 ZINC000014741902 523181738 /nfs/dbraw/zinc/18/17/38/523181738.db2.gz MFAONTRZIJQUQD-XMMPIXPASA-N 1 2 495.624 2.537 50 0 JFAALO COc1ccc(-c2n[nH]cc2C[N@@H+]2CC(=O)N(CCCN3CCCC3=O)C[C@H](OCC3CC3)C2)cc1 ZINC000014741902 523181748 /nfs/dbraw/zinc/18/17/48/523181748.db2.gz MFAONTRZIJQUQD-XMMPIXPASA-N 1 2 495.624 2.537 50 0 JFAALO COc1ccc(-c2nn(-c3ccccc3)cc2C[NH+]2CCN(CC(=O)N3CCOCC3)CC2)cc1 ZINC000022790828 523245265 /nfs/dbraw/zinc/24/52/65/523245265.db2.gz HVRPIBWNIUYZQM-UHFFFAOYSA-N 1 2 475.593 2.524 50 0 JFAALO CCc1c(C(=O)OC)sc2nc(C[N@H+](CCOC)C[C@@H](O)COc3ccccc3C)[nH]c(=O)c21 ZINC000036207297 523705480 /nfs/dbraw/zinc/70/54/80/523705480.db2.gz MWVSVRSDILUHRF-MRXNPFEDSA-N 1 2 489.594 2.530 50 0 JFAALO CCc1c(C(=O)OC)sc2nc(C[N@@H+](CCOC)C[C@@H](O)COc3ccccc3C)[nH]c(=O)c21 ZINC000036207297 523705486 /nfs/dbraw/zinc/70/54/86/523705486.db2.gz MWVSVRSDILUHRF-MRXNPFEDSA-N 1 2 489.594 2.530 50 0 JFAALO C[NH+]1CCN(S(=O)(=O)c2cc(C(=O)NCCc3ccccn3)cc(-c3ccccc3)c2)CC1 ZINC000014752265 523915065 /nfs/dbraw/zinc/91/50/65/523915065.db2.gz LNCRPJGTJCNVCP-UHFFFAOYSA-N 1 2 464.591 2.657 50 0 JFAALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)c3nccnc3-c3nc4ccccc4s3)cc2)CC1 ZINC000035338876 523915493 /nfs/dbraw/zinc/91/54/93/523915493.db2.gz QOYOKPXHMLUXDA-UHFFFAOYSA-N 1 2 494.602 2.942 50 0 JFAALO C[N@@H+]1CCc2c(sc3nc(NCCN4CCOCC4)n(-c4cccc(Cl)c4)c(=O)c23)C1 ZINC000020389959 523995119 /nfs/dbraw/zinc/99/51/19/523995119.db2.gz MDZGHWNAMZLIKG-UHFFFAOYSA-N 1 2 460.003 2.833 50 0 JFAALO C[N@H+]1CCc2c(sc3nc(NCCN4CCOCC4)n(-c4cccc(Cl)c4)c(=O)c23)C1 ZINC000020389959 523995123 /nfs/dbraw/zinc/99/51/23/523995123.db2.gz MDZGHWNAMZLIKG-UHFFFAOYSA-N 1 2 460.003 2.833 50 0 JFAALO CCc1ccc(S(=O)(=O)Nc2ccc(C3(C(=O)NCC[NH+]4CCOCC4)CC3)cc2)cc1 ZINC000033115499 524016912 /nfs/dbraw/zinc/01/69/12/524016912.db2.gz NCNBCCKSVBQIRQ-UHFFFAOYSA-N 1 2 457.596 2.530 50 0 JFAALO COc1ccc(C[NH+]2CCN(Cn3c4ccccc4nc3C[C@H]3CCS(=O)(=O)C3)CC2)cc1F ZINC000022786343 524033247 /nfs/dbraw/zinc/03/32/47/524033247.db2.gz MELBYKFXHMSSHH-HXUWFJFHSA-N 1 2 486.613 2.937 50 0 JFAALO COc1ccc(Cl)cc1S(=O)(=O)Nc1cc(C(=O)N2CCCC2)ccc1N1CC[NH2+]CC1 ZINC000033033406 524251547 /nfs/dbraw/zinc/25/15/47/524251547.db2.gz WLPXQQUJKDBFGJ-UHFFFAOYSA-N 1 2 479.002 2.795 50 0 JFAALO C[C@@H](C(=O)Nc1ccccc1Sc1ccccc1)N1CC[NH+](CC(=O)N2CCOCC2)CC1 ZINC000022796928 524281444 /nfs/dbraw/zinc/28/14/44/524281444.db2.gz ACIQLIPWKDXLGI-FQEVSTJZSA-N 1 2 468.623 2.641 50 0 JFAALO Cc1cc(C)c(S(=O)(=O)Nc2ccc(C3(C(=O)NCC[NH+]4CCOCC4)CC3)cc2)c(C)c1 ZINC000033115508 524325380 /nfs/dbraw/zinc/32/53/80/524325380.db2.gz QTCJTEPQJAENGD-UHFFFAOYSA-N 1 2 471.623 2.893 50 0 JFAALO COc1ccc(S(=O)(=O)N(CCC[NH+]2CCOCC2)Cc2cccc(OC)c2OC)cc1 ZINC000020502904 525012976 /nfs/dbraw/zinc/01/29/76/525012976.db2.gz BUHWBYVYXDFFLR-UHFFFAOYSA-N 1 2 464.584 2.626 50 0 JFAALO COc1ccc([C@H](NC(=O)CN2CC[NH+](CC(=O)N3CCCCCC3)CC2)c2ccccc2)cc1 ZINC000022805195 525366157 /nfs/dbraw/zinc/36/61/57/525366157.db2.gz NJIVXRWAZUHIIL-MUUNZHRXSA-N 1 2 478.637 2.921 50 0 JFAALO Cc1ccc(OCc2nnc(C(=O)Nc3cccc(C(=O)NCC[NH+]4CCOCC4)c3)s2)cc1 ZINC000033027847 525449261 /nfs/dbraw/zinc/44/92/61/525449261.db2.gz ANGSRVJXCYKYGU-UHFFFAOYSA-N 1 2 481.578 2.740 50 0 JFAALO Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)NCc1cc[nH+]c(N2CCCC2)c1 ZINC000030012423 525577328 /nfs/dbraw/zinc/57/73/28/525577328.db2.gz KHAOEXTWHFGAFL-UHFFFAOYSA-N 1 2 454.552 2.992 50 0 JFAALO Cc1ccc(S(=O)(=O)Nc2ccc(C3(C(=O)NCC[NH+]4CCOCC4)CC3)cc2)c(C)c1 ZINC000033115495 525603879 /nfs/dbraw/zinc/60/38/79/525603879.db2.gz GEQASIGKHMZUMM-UHFFFAOYSA-N 1 2 457.596 2.584 50 0 JFAALO C[C@@]1(C(=O)NC2CCCC2)Cn2c(-c3ccco3)ccc2C(=O)N1CCC[NH+]1CCOCC1 ZINC000021864093 525790040 /nfs/dbraw/zinc/79/00/40/525790040.db2.gz MEKRRWVFSAOTMX-VWLOTQADSA-N 1 2 454.571 2.744 50 0 JFAALO COc1cccc(CN(C)C(=O)C[C@]2(c3ccccc3)CC(=O)N(CCn3cc[nH+]c3)C2=O)c1 ZINC000014984029 525906931 /nfs/dbraw/zinc/90/69/31/525906931.db2.gz KHFZWVZAFGZTMP-AREMUKBSSA-N 1 2 460.534 2.637 50 0 JFAALO C[C@@H](Sc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1)C(=O)N[C@@H]1CCCc2ccccc21 ZINC000037183517 525989107 /nfs/dbraw/zinc/98/91/07/525989107.db2.gz OGIANUOYFQGXRZ-DYESRHJHSA-N 1 2 474.652 2.692 50 0 JFAALO C[C@H](Sc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1)C(=O)NC12CC3CC(CC(C3)C1)C2 ZINC000012516474 525989255 /nfs/dbraw/zinc/98/92/55/525989255.db2.gz QHGOQHSGKKLNPL-LXGFQCHUSA-N 1 2 478.684 2.583 50 0 JFAALO Cc1nn(CCCC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c(=O)c2cc3sccc3n21 ZINC000020384140 526279174 /nfs/dbraw/zinc/27/91/74/526279174.db2.gz ZIBLVSHDXLVZBX-UHFFFAOYSA-N 1 2 493.589 2.872 50 0 JFAALO O=C(NCC[NH+]1CCN(c2ccccc2F)CC1)[C@H]1CCCN(c2nc3cccnc3s2)C1 ZINC000033045205 526313158 /nfs/dbraw/zinc/31/31/58/526313158.db2.gz YMIOYGLYFZRLGY-SFHVURJKSA-N 1 2 468.602 2.985 50 0 JFAALO O=C(NCC[NH+]1CCOCC1)/C(=C/c1ccc(Br)cc1)NC(=O)c1cccs1 ZINC000033431940 526316766 /nfs/dbraw/zinc/31/67/66/526316766.db2.gz DMNFHAIZULRLCI-VKAVYKQESA-N 1 2 464.385 2.730 50 0 JFAALO O=C(NCc1ccccc1)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccccc2F)c1 ZINC000033033888 526737342 /nfs/dbraw/zinc/73/73/42/526737342.db2.gz DZHRPNVVSRZTKO-UHFFFAOYSA-N 1 2 468.554 2.966 50 0 JFAALO O=C(CN1CC[NH+](Cc2ccc3c(c2)CCO3)CC1)Nc1cc(Cl)ccc1-n1cncn1 ZINC000022788459 526774859 /nfs/dbraw/zinc/77/48/59/526774859.db2.gz BQCDCIPKXCLSMX-UHFFFAOYSA-N 1 2 452.946 2.612 50 0 JFAALO O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N1CC[NH+](CCOc2ccc(Cl)cc2)CC1 ZINC000014022976 526776514 /nfs/dbraw/zinc/77/65/14/526776514.db2.gz BCEFQECGQBICRG-UHFFFAOYSA-N 1 2 478.014 2.961 50 0 JFAALO Cc1[nH+]c2ccccc2n1CCNC(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1 ZINC000009378336 527169956 /nfs/dbraw/zinc/16/99/56/527169956.db2.gz HNBWXFCNFRLUSB-QGZVFWFLSA-N 1 2 476.986 2.885 50 0 JFAALO Cc1nn(-c2cc(N3CCCCC3)ncn2)c(C)c1CCC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000035482498 527519015 /nfs/dbraw/zinc/51/90/15/527519015.db2.gz AKCGFODEFXGFNC-UHFFFAOYSA-N 1 2 474.613 2.946 50 0 JFAALO Cc1nn(-c2cc(N3CCCC3)ncn2)c(C)c1CCC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000035482477 527519494 /nfs/dbraw/zinc/51/94/94/527519494.db2.gz BQYIRTKZEZYTOS-UHFFFAOYSA-N 1 2 460.586 2.556 50 0 JFAALO CC[C@H]1Cc2c3ccccc3[nH]c2[C@H](c2c(O)[nH]c(=O)n(CCc3ccc(OC)c(OC)c3)c2=O)[NH2+]1 ZINC000008764323 554664681 /nfs/dbraw/zinc/66/46/81/554664681.db2.gz JCKLMQLGCFUQED-FYSMJZIKSA-N 1 2 490.560 2.997 50 0 biogenic JFAALO CC[C@H]1Cc2c3ccccc3[nH]c2[C@H](c2c(=O)[nH]c(=O)n(CCc3ccc(OC)c(OC)c3)c2O)[NH2+]1 ZINC000008764323 554664683 /nfs/dbraw/zinc/66/46/83/554664683.db2.gz JCKLMQLGCFUQED-FYSMJZIKSA-N 1 2 490.560 2.997 50 0 biogenic JFAALO CC[NH+](CC)CCNc1sc(S(C)(=O)=O)nc1S(=O)(=O)c1ccc(Cl)cc1 ZINC000008912365 554802412 /nfs/dbraw/zinc/80/24/12/554802412.db2.gz IFUVRUFIGHVFJJ-UHFFFAOYSA-N 1 2 452.023 2.787 50 0 JFAALO Cc1ccc(C)n1-c1nnc(N2CCC(C(=O)N3CCN(c4cccc[nH+]4)CC3)CC2)s1 ZINC000008912672 554803279 /nfs/dbraw/zinc/80/32/79/554803279.db2.gz LLPYSXJZKHIDRE-UHFFFAOYSA-N 1 2 451.600 2.906 50 0 JFAALO CNC(=O)c1c2c(sc1NC(=O)c1ccc(S(=O)(=O)N3CCCCCC3)cc1)C[N@@H+](C)CC2 ZINC000008920114 554816904 /nfs/dbraw/zinc/81/69/04/554816904.db2.gz XOWBYSNUBMGXRH-UHFFFAOYSA-N 1 2 490.651 2.913 50 0 JFAALO CNC(=O)c1c2c(sc1NC(=O)c1ccc(S(=O)(=O)N3CCCCCC3)cc1)C[N@H+](C)CC2 ZINC000008920114 554816905 /nfs/dbraw/zinc/81/69/05/554816905.db2.gz XOWBYSNUBMGXRH-UHFFFAOYSA-N 1 2 490.651 2.913 50 0 JFAALO CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC(=O)C[NH+]3CCC(C(=O)OCC)CC3)c21 ZINC000009015599 554865784 /nfs/dbraw/zinc/86/57/84/554865784.db2.gz SVEHDYAFJQSHSP-UHFFFAOYSA-N 1 2 459.543 2.886 50 0 JFAALO CCCCc1[nH+]c2ccccc2n1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000009222114 554990652 /nfs/dbraw/zinc/99/06/52/554990652.db2.gz YKEUCVCRQYREKA-UHFFFAOYSA-N 1 2 498.605 2.683 50 0 JFAALO CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C[N@@H+]1CCC[C@@H]1c1cccs1 ZINC000009257889 555033835 /nfs/dbraw/zinc/03/38/35/555033835.db2.gz WFQZJIRPRSBGEN-LJQANCHMSA-N 1 2 479.624 2.943 50 0 JFAALO CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C[N@H+]1CCC[C@@H]1c1cccs1 ZINC000009257889 555033837 /nfs/dbraw/zinc/03/38/37/555033837.db2.gz WFQZJIRPRSBGEN-LJQANCHMSA-N 1 2 479.624 2.943 50 0 JFAALO C[C@H](NC(=O)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009338036 555106022 /nfs/dbraw/zinc/10/60/22/555106022.db2.gz DZGQHIJVYGDZAR-UWJYYQICSA-N 1 2 454.552 2.821 50 0 JFAALO CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@H](c2[nH+]ccn2C)c2ccc(F)cc2)c1 ZINC000009377756 555139456 /nfs/dbraw/zinc/13/94/56/555139456.db2.gz HTVNHEMIFROTRC-SFHVURJKSA-N 1 2 450.923 2.982 50 0 JFAALO COc1ccc(C[N@H+](C)[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(OC)c1OC ZINC000009492785 555273477 /nfs/dbraw/zinc/27/34/77/555273477.db2.gz RBLLPUPEVGDVEE-QGZVFWFLSA-N 1 2 491.610 2.956 50 0 JFAALO COc1ccc(C[N@@H+](C)[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(OC)c1OC ZINC000009492785 555273480 /nfs/dbraw/zinc/27/34/80/555273480.db2.gz RBLLPUPEVGDVEE-QGZVFWFLSA-N 1 2 491.610 2.956 50 0 JFAALO CCC[N@H+](CC(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)Cc1nnc(-c2ccco2)o1 ZINC000009514038 555304469 /nfs/dbraw/zinc/30/44/69/555304469.db2.gz BTKZRIZNAKLXSG-LICLKQGHSA-N 1 2 499.593 2.687 50 0 JFAALO CCC[N@@H+](CC(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)Cc1nnc(-c2ccco2)o1 ZINC000009514038 555304470 /nfs/dbraw/zinc/30/44/70/555304470.db2.gz BTKZRIZNAKLXSG-LICLKQGHSA-N 1 2 499.593 2.687 50 0 JFAALO COc1cc(NC(=O)C[NH+]2CCC3(CC2)N=C(c2ccc(Cl)cc2)C(=O)N3)cc(OC)c1 ZINC000009526833 555320581 /nfs/dbraw/zinc/32/05/81/555320581.db2.gz FLQNZNKAUHAHJC-UHFFFAOYSA-N 1 2 456.930 2.707 50 0 JFAALO COc1ccc(-n2c(S[C@H](C)C(=O)N3CCNC3=O)nnc2[C@@H](C)[NH+]2CCCCC2)cc1 ZINC000009549157 555346847 /nfs/dbraw/zinc/34/68/47/555346847.db2.gz LTHFQBLYFJTYTQ-HZPDHXFCSA-N 1 2 458.588 2.855 50 0 JFAALO COc1ccc(-n2c(S[C@@H](C)C(=O)N3CCNC3=O)nnc2[C@@H](C)[NH+]2CCCCC2)cc1 ZINC000009549155 555346871 /nfs/dbraw/zinc/34/68/71/555346871.db2.gz LTHFQBLYFJTYTQ-CVEARBPZSA-N 1 2 458.588 2.855 50 0 JFAALO C[N@H+](CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)Cc1ccccc1N1CCCCC1 ZINC000009643425 555356274 /nfs/dbraw/zinc/35/62/74/555356274.db2.gz KPNRNPLXRJRDKD-UHFFFAOYSA-N 1 2 486.638 2.768 50 0 JFAALO C[N@@H+](CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)Cc1ccccc1N1CCCCC1 ZINC000009643425 555356278 /nfs/dbraw/zinc/35/62/78/555356278.db2.gz KPNRNPLXRJRDKD-UHFFFAOYSA-N 1 2 486.638 2.768 50 0 JFAALO COc1ccc(C(=O)N2CC[NH+](CCOc3ccc(Cl)cc3)CC2)cc1S(=O)(=O)NC1CC1 ZINC000013163445 555361354 /nfs/dbraw/zinc/36/13/54/555361354.db2.gz RCDAEIDITWJIDL-UHFFFAOYSA-N 1 2 494.013 2.626 50 0 JFAALO C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@@H+]2CCC[C@H](c3nc4ccccc4s3)C2)C1=O ZINC000009602354 555428264 /nfs/dbraw/zinc/42/82/64/555428264.db2.gz SBFCICLPBDGNOB-FYSMJZIKSA-N 1 2 463.563 2.974 50 0 JFAALO C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@H+]2CCC[C@H](c3nc4ccccc4s3)C2)C1=O ZINC000009602354 555428268 /nfs/dbraw/zinc/42/82/68/555428268.db2.gz SBFCICLPBDGNOB-FYSMJZIKSA-N 1 2 463.563 2.974 50 0 JFAALO CC1=[NH+]N(Cc2ccc(F)cc2)c2nc3c(c(=O)n(Cc4ccc(F)cc4)c(=O)n3C)n2C1 ZINC000009707510 555430550 /nfs/dbraw/zinc/43/05/50/555430550.db2.gz YKNMYSCCVRRPAU-UHFFFAOYSA-N 1 2 450.449 2.619 50 0 JFAALO Cc1csc2nc(C)c(S(=O)(=O)NCC3CC[NH+](Cc4ccc(F)cc4)CC3)c(=O)n12 ZINC000009606156 555432469 /nfs/dbraw/zinc/43/24/69/555432469.db2.gz CPXKPOWBQACPCN-UHFFFAOYSA-N 1 2 464.588 2.702 50 0 JFAALO NS(=O)(=O)c1ccc(CCNC(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccs2)cc1 ZINC000009711980 555434927 /nfs/dbraw/zinc/43/49/27/555434927.db2.gz ZUTFJQZHCKCOAO-NRFANRHFSA-N 1 2 461.634 2.763 50 0 JFAALO NS(=O)(=O)c1ccc(CCNC(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccs2)cc1 ZINC000009711980 555434933 /nfs/dbraw/zinc/43/49/33/555434933.db2.gz ZUTFJQZHCKCOAO-NRFANRHFSA-N 1 2 461.634 2.763 50 0 JFAALO Cc1cccc2nc(C[NH+]3CCN(c4cnn(-c5ccccc5)c(=O)c4Cl)CC3)cc(=O)n12 ZINC000009812344 555520150 /nfs/dbraw/zinc/52/01/50/555520150.db2.gz IIDDKXVDMGQSFX-UHFFFAOYSA-N 1 2 462.941 2.524 50 0 JFAALO COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C[N@@H+]1CCC[C@@H]1c1cccs1 ZINC000009817469 555522169 /nfs/dbraw/zinc/52/21/69/555522169.db2.gz XXRGGTRPBICNDC-GOSISDBHSA-N 1 2 465.597 2.553 50 0 JFAALO COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C[N@H+]1CCC[C@@H]1c1cccs1 ZINC000009817469 555522173 /nfs/dbraw/zinc/52/21/73/555522173.db2.gz XXRGGTRPBICNDC-GOSISDBHSA-N 1 2 465.597 2.553 50 0 JFAALO CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OC[C@H](O)C[NH+]3CCN(CCO)CC3)cc21 ZINC000019908826 555536804 /nfs/dbraw/zinc/53/68/04/555536804.db2.gz AJXYIZCNLPVXNH-HSZRJFAPSA-N 1 2 495.620 2.524 50 0 JFAALO Cc1ccc(-n2ncc3c2nc[nH+]c3SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 ZINC000013804974 555622957 /nfs/dbraw/zinc/62/29/57/555622957.db2.gz CUJPZHVMBDIEIA-UHFFFAOYSA-N 1 2 454.537 2.502 50 0 JFAALO C[NH+]1CCN(C(=O)c2ccc3c(c2)[nH]c(=S)n(Cc2cccc(Br)c2)c3=O)CC1 ZINC000020102412 555634674 /nfs/dbraw/zinc/63/46/74/555634674.db2.gz SRQJRZRXLOOGFD-UHFFFAOYSA-N 1 2 473.396 2.884 50 0 JFAALO CC[N@H+](CCCNC(=O)CCNC(=O)Cn1cnc2sc3c(c2c1=O)CCCC3)c1ccccc1 ZINC000020103615 555635590 /nfs/dbraw/zinc/63/55/90/555635590.db2.gz FLLOKGPXTXXOPZ-UHFFFAOYSA-N 1 2 495.649 2.876 50 0 JFAALO CC[N@@H+](CCCNC(=O)CCNC(=O)Cn1cnc2sc3c(c2c1=O)CCCC3)c1ccccc1 ZINC000020103615 555635592 /nfs/dbraw/zinc/63/55/92/555635592.db2.gz FLLOKGPXTXXOPZ-UHFFFAOYSA-N 1 2 495.649 2.876 50 0 JFAALO O=C(c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12)N1CCN(c2cccc[nH+]2)CC1 ZINC000020104038 555635950 /nfs/dbraw/zinc/63/59/50/555635950.db2.gz BRCLUAPSDFUPCL-UHFFFAOYSA-N 1 2 480.576 2.709 50 0 JFAALO COc1c2c(cc3c1[C@H](c1c(=O)[nH]c(=O)n(-c4ccc(C(C)C)cc4)c1O)[N@H+](C)CC3)OCO2 ZINC000020113134 555650977 /nfs/dbraw/zinc/65/09/77/555650977.db2.gz QARNCIKFDHQLRH-HXUWFJFHSA-N 1 2 465.506 2.669 50 0 biogenic JFAALO COc1c2c(cc3c1[C@H](c1c(=O)[nH]c(=O)n(-c4ccc(C(C)C)cc4)c1O)[N@@H+](C)CC3)OCO2 ZINC000020113134 555650978 /nfs/dbraw/zinc/65/09/78/555650978.db2.gz QARNCIKFDHQLRH-HXUWFJFHSA-N 1 2 465.506 2.669 50 0 biogenic JFAALO Cc1ccc2nc(NC(=O)CSc3nc(=O)n(N4CC[NH+](C)CC4)c4c3CCCC4)sc2c1 ZINC000010255198 555662958 /nfs/dbraw/zinc/66/29/58/555662958.db2.gz KIGZZUJXIIVPPX-UHFFFAOYSA-N 1 2 484.651 2.654 50 0 JFAALO O=C(CCCc1nnc2c(=O)n(-c3ccc(Cl)cc3)ccn12)N1CCN(c2cccc[nH+]2)CC1 ZINC000010273450 555667993 /nfs/dbraw/zinc/66/79/93/555667993.db2.gz BOHZZGOCAMCLHJ-UHFFFAOYSA-N 1 2 477.956 2.600 50 0 JFAALO Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@H](C)c1ccc(-n2cc[nH+]c2)cc1 ZINC000014067663 555676578 /nfs/dbraw/zinc/67/65/78/555676578.db2.gz MBRIYNXYCAKEBV-GOSISDBHSA-N 1 2 454.552 2.693 50 0 JFAALO COCC[NH+]1CCN(C(=O)c2cnn(-c3nccc(-c4cc(C)sc4C)n3)c2COC)CC1 ZINC000020166072 555677421 /nfs/dbraw/zinc/67/74/21/555677421.db2.gz FDOKCVSPGVIZFU-UHFFFAOYSA-N 1 2 470.599 2.558 50 0 JFAALO CCOC(=O)c1ccc(N2C(=O)C[C@H](N3CC[NH+](Cc4ccccc4Cl)CC3)C2=O)cc1 ZINC000020168808 555679562 /nfs/dbraw/zinc/67/95/62/555679562.db2.gz ACECXRFREGXSHL-NRFANRHFSA-N 1 2 455.942 2.966 50 0 JFAALO C[N@H+](CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)Cc1cnn(Cc2ccccc2)c1 ZINC000014083556 555682703 /nfs/dbraw/zinc/68/27/03/555682703.db2.gz HEQRUVLYGPONPK-UHFFFAOYSA-N 1 2 467.595 2.786 50 0 JFAALO C[N@@H+](CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)Cc1cnn(Cc2ccccc2)c1 ZINC000014083556 555682704 /nfs/dbraw/zinc/68/27/04/555682704.db2.gz HEQRUVLYGPONPK-UHFFFAOYSA-N 1 2 467.595 2.786 50 0 JFAALO O=C(Nc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1)[C@H]1COc2ccc(Cl)cc2C1 ZINC000014086655 555684468 /nfs/dbraw/zinc/68/44/68/555684468.db2.gz AAAXHHJSVPEQOB-GOSISDBHSA-N 1 2 494.013 2.530 50 0 JFAALO CCc1ccc2oc(=O)cc(C[NH+]3CCN(CC(=O)N4CCN(c5ccccc5F)CC4)CC3)c2c1 ZINC000020213083 555706894 /nfs/dbraw/zinc/70/68/94/555706894.db2.gz GXLOBELRXNITGJ-UHFFFAOYSA-N 1 2 492.595 2.961 50 0 JFAALO CCc1ccc2oc(=O)cc(CN3CC[NH+](CC(=O)N4CCN(c5ccccc5F)CC4)CC3)c2c1 ZINC000020213083 555706896 /nfs/dbraw/zinc/70/68/96/555706896.db2.gz GXLOBELRXNITGJ-UHFFFAOYSA-N 1 2 492.595 2.961 50 0 JFAALO Cc1nc2n(n1)C(=O)C([C@@H](c1ccc(Br)cc1)[NH+]1CCC(C(N)=O)CC1)S2 ZINC000020216000 555711761 /nfs/dbraw/zinc/71/17/61/555711761.db2.gz BVYGENMTGCXADY-CQSZACIVSA-N 1 2 450.362 2.854 50 0 JFAALO C[C@H]1c2nc3ccccc3n2[C@@H](CC(=O)NCC[NH+]2CCOCC2)C(=O)N1Cc1ccccc1 ZINC000020355550 555783958 /nfs/dbraw/zinc/78/39/58/555783958.db2.gz OEIBLKABEXOWEL-CVDCTZTESA-N 1 2 461.566 2.519 50 0 JFAALO CCOC(=O)C1C(C[NH+]2CCN(c3ccccc3OC)CC2)=NC(=O)N[C@@H]1c1ccc(C)cc1 ZINC000020560286 555810824 /nfs/dbraw/zinc/81/08/24/555810824.db2.gz LUAZEQAAFXBIFL-XMMPIXPASA-N 1 2 464.566 2.997 50 0 JFAALO COCCCN1C(=O)C[C@@](CC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)(c2ccccc2)C1=O ZINC000014998264 555842679 /nfs/dbraw/zinc/84/26/79/555842679.db2.gz CQJDWMABGPIGEE-RYICXUFZSA-N 1 2 489.616 2.968 50 0 JFAALO CC[NH+](CC)CCn1c(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2[nH]c1=S ZINC000020645495 555846563 /nfs/dbraw/zinc/84/65/63/555846563.db2.gz XIPWHABCZXTUSG-UHFFFAOYSA-N 1 2 454.552 2.686 50 0 JFAALO CCOC(=O)C1=C(CN2CC[NH+](Cc3cnn(CC)c3)CC2)N(CC)C(=O)N[C@H]1c1ccccc1 ZINC000022031772 555864898 /nfs/dbraw/zinc/86/48/98/555864898.db2.gz HMKFGBCFBCTBEZ-DEOSSOPVSA-N 1 2 480.613 2.624 50 0 JFAALO CCOC(=O)C1=C(C[NH+]2CCC(C(=O)N3CCCCCC3)CC2)NC(=O)N[C@@H]1c1ccccc1 ZINC000022064019 555868714 /nfs/dbraw/zinc/86/87/14/555868714.db2.gz UKTSYJNOSRZDAH-HSZRJFAPSA-N 1 2 468.598 2.972 50 0 JFAALO CCc1ccc(C[N@@H+]2C[C@H](n3cc(C(=O)OC)nn3)C[C@H]2C(=O)NCc2cccs2)cc1 ZINC000011983094 555877229 /nfs/dbraw/zinc/87/72/29/555877229.db2.gz QCGXDEMOFTZHMQ-NQIIRXRSSA-N 1 2 453.568 2.821 50 0 JFAALO CCc1ccc(C[N@H+]2C[C@H](n3cc(C(=O)OC)nn3)C[C@H]2C(=O)NCc2cccs2)cc1 ZINC000011983094 555877231 /nfs/dbraw/zinc/87/72/31/555877231.db2.gz QCGXDEMOFTZHMQ-NQIIRXRSSA-N 1 2 453.568 2.821 50 0 JFAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)NC(C)(C)C)cc1)[N@H+](C)CC3)OCO2 ZINC000015414722 555906239 /nfs/dbraw/zinc/90/62/39/555906239.db2.gz BNGJGHBQNKGNEZ-IBGZPJMESA-N 1 2 464.526 2.505 50 0 biogenic JFAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)NC(C)(C)C)cc1)[N@@H+](C)CC3)OCO2 ZINC000015414722 555906241 /nfs/dbraw/zinc/90/62/41/555906241.db2.gz BNGJGHBQNKGNEZ-IBGZPJMESA-N 1 2 464.526 2.505 50 0 biogenic JFAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1cccc(NC(=O)C(C)C)c1)[N@H+](C)CC3)OCO2 ZINC000015415569 555907850 /nfs/dbraw/zinc/90/78/50/555907850.db2.gz VJQFTICXNFBEOI-IBGZPJMESA-N 1 2 450.499 2.571 50 0 biogenic JFAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1cccc(NC(=O)C(C)C)c1)[N@@H+](C)CC3)OCO2 ZINC000015415569 555907852 /nfs/dbraw/zinc/90/78/52/555907852.db2.gz VJQFTICXNFBEOI-IBGZPJMESA-N 1 2 450.499 2.571 50 0 biogenic JFAALO COc1ccc(NC(=O)C[N@@H+](Cc2cccs2)C[C@@H]2CCCO2)cc1S(=O)(=O)N(C)C ZINC000015521334 555913068 /nfs/dbraw/zinc/91/30/68/555913068.db2.gz NNKXBMZYOUYZAH-KRWDZBQOSA-N 1 2 467.613 2.627 50 0 JFAALO COc1ccc(NC(=O)C[N@H+](Cc2cccs2)C[C@@H]2CCCO2)cc1S(=O)(=O)N(C)C ZINC000015521334 555913073 /nfs/dbraw/zinc/91/30/73/555913073.db2.gz NNKXBMZYOUYZAH-KRWDZBQOSA-N 1 2 467.613 2.627 50 0 JFAALO CCN(CC)S(=O)(=O)N1CC[NH+](Cc2ccc(C(=O)Nc3ccc(OC)cc3)cc2)CC1 ZINC000022276037 555913422 /nfs/dbraw/zinc/91/34/22/555913422.db2.gz BTFTXHCTJNBPRS-UHFFFAOYSA-N 1 2 460.600 2.652 50 0 JFAALO CC(C)NC(=O)C[NH+]1CCN(Cn2nc(-c3cccnc3)n(-c3ccccc3)c2=S)CC1 ZINC000022281463 555917116 /nfs/dbraw/zinc/91/71/16/555917116.db2.gz QQNMDTHOZYDOJN-UHFFFAOYSA-N 1 2 451.600 2.565 50 0 JFAALO C[C@@H]1C[C@@H](C)CN(C(=O)CSc2nc3ccccc3c(=O)n2CCC[NH+]2CCOCC2)C1 ZINC000022374331 555927184 /nfs/dbraw/zinc/92/71/84/555927184.db2.gz NMLDXFGUJWXCAY-RTBURBONSA-N 1 2 458.628 2.715 50 0 JFAALO O=C(NCc1cccs1)C(=O)NC[C@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccccc2)CC1 ZINC000022851315 555957288 /nfs/dbraw/zinc/95/72/88/555957288.db2.gz GLWWBWGNZFDFCW-JOCHJYFZSA-N 1 2 492.601 2.773 50 0 JFAALO O=C(NC[C@@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccc(F)cc2)CC1)C(=O)NC1CCCCC1 ZINC000022851425 555957596 /nfs/dbraw/zinc/95/75/96/555957596.db2.gz AXRQAKYEFMVICJ-QHCPKHFHSA-N 1 2 496.583 2.983 50 0 JFAALO C[C@H](CC(=O)N1CCN(c2cccc[nH+]2)CC1)CC(=O)N1CCN(c2ccccc2F)CC1 ZINC000012362808 555958555 /nfs/dbraw/zinc/95/85/55/555958555.db2.gz BHZPNMDPFVIVSD-FQEVSTJZSA-N 1 2 453.562 2.634 50 0 JFAALO CCc1nc2n(n1)C(=O)C([C@H](c1cccc(Br)c1)N1CC[NH+](CCO)CC1)S2 ZINC000022854600 555960907 /nfs/dbraw/zinc/96/09/07/555960907.db2.gz UZFICQVYXUAZDB-INIZCTEOSA-N 1 2 466.405 2.521 50 0 JFAALO CCOc1ccc(NC(=O)CSc2nc(=O)n(CC[NH+]3CCOCC3)c3c2CCCC3)cc1 ZINC000022909098 555966412 /nfs/dbraw/zinc/96/64/12/555966412.db2.gz ZVSLOJIARQTFTF-UHFFFAOYSA-N 1 2 472.611 2.584 50 0 JFAALO Cc1ccc(NC(=O)CSc2nc(=O)n(CC[NH+]3CCOCC3)c3c2CCCC3)cc1F ZINC000022909189 555966904 /nfs/dbraw/zinc/96/69/04/555966904.db2.gz WLNAHFZWAHMRGW-UHFFFAOYSA-N 1 2 460.575 2.633 50 0 JFAALO CCC[C@@]1(c2ccccc2)NC(=O)N(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C1=O ZINC000022918542 555972377 /nfs/dbraw/zinc/97/23/77/555972377.db2.gz KBTCOEFSTGUXBV-VWLOTQADSA-N 1 2 450.539 2.738 50 0 JFAALO CCOc1ccc(NC(=O)c2ccccc2NC(=O)CN2CC[NH+](CC(=O)N3CCCC3)CC2)cc1 ZINC000022921550 555975180 /nfs/dbraw/zinc/97/51/80/555975180.db2.gz HMRXVHATVHGSNL-UHFFFAOYSA-N 1 2 493.608 2.516 50 0 JFAALO COC(=O)c1ccc2c(c1)[nH]c(=S)n(CCC(=O)NC1CC[NH+](Cc3ccccc3)CC1)c2=O ZINC000012415882 555977383 /nfs/dbraw/zinc/97/73/83/555977383.db2.gz SQNCBCUZQIBWND-UHFFFAOYSA-N 1 2 480.590 2.643 50 0 JFAALO CCCCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1 ZINC000022930416 555983473 /nfs/dbraw/zinc/98/34/73/555983473.db2.gz YZWQPKKPACWAMW-JOCHJYFZSA-N 1 2 493.560 2.822 50 0 biogenic JFAALO Cc1oc(-c2ccc(C(=O)N[C@H]3CCS(=O)(=O)C3)cc2)nc1C[NH+]1CCN(c2ccccc2)CC1 ZINC000015785927 556005588 /nfs/dbraw/zinc/00/55/88/556005588.db2.gz KBNFAXRIRKVHFB-QFIPXVFZSA-N 1 2 494.617 2.889 50 0 JFAALO COc1cc(=O)n2c(c1C(=O)N[C@@H](C)c1ccco1)CC[N@@H+](Cc1nc3ccccc3n1C)CC2 ZINC000023129156 556018591 /nfs/dbraw/zinc/01/85/91/556018591.db2.gz DYSMZDBTLHBNAD-KRWDZBQOSA-N 1 2 475.549 2.886 50 0 JFAALO COc1cc(=O)n2c(c1C(=O)N[C@@H](C)c1ccco1)CC[N@H+](Cc1nc3ccccc3n1C)CC2 ZINC000023129156 556018593 /nfs/dbraw/zinc/01/85/93/556018593.db2.gz DYSMZDBTLHBNAD-KRWDZBQOSA-N 1 2 475.549 2.886 50 0 JFAALO O=C(c1cccc(S(=O)(=O)NCc2cccs2)c1)N1CC[NH+](Cc2ccncc2)CC1 ZINC000012543349 556019497 /nfs/dbraw/zinc/01/94/97/556019497.db2.gz DYCHSPFIMFLWKZ-UHFFFAOYSA-N 1 2 456.593 2.580 50 0 JFAALO O=C(NCCc1cn2ccccc2[nH+]1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 ZINC000012544618 556020787 /nfs/dbraw/zinc/02/07/87/556020787.db2.gz YPBBDXPMEPQOOK-UHFFFAOYSA-N 1 2 481.500 2.612 50 0 JFAALO Cn1cc[nH+]c1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)c1cccc(F)c1 ZINC000012551482 556033312 /nfs/dbraw/zinc/03/33/12/556033312.db2.gz UYLYODYMUGIOPP-NRFANRHFSA-N 1 2 456.543 2.866 50 0 JFAALO O=C(CN1CCC[N@H+](CC(=O)Nc2ccnn2C2CCCC2)CC1)Nc1ccnn1C1CCCC1 ZINC000023257586 556036402 /nfs/dbraw/zinc/03/64/02/556036402.db2.gz PGMPVLSVDMPNSC-UHFFFAOYSA-N 1 2 482.633 2.895 50 0 JFAALO O=C(CN1CCC[N@@H+](CC(=O)Nc2ccnn2C2CCCC2)CC1)Nc1ccnn1C1CCCC1 ZINC000023257586 556036406 /nfs/dbraw/zinc/03/64/06/556036406.db2.gz PGMPVLSVDMPNSC-UHFFFAOYSA-N 1 2 482.633 2.895 50 0 JFAALO Cc1ccc(OCc2c(C(=O)NCc3cccnc3)c(=O)cc(C)n2CC[NH+]2CCOCC2)cc1 ZINC000023338176 556047369 /nfs/dbraw/zinc/04/73/69/556047369.db2.gz HADKQJVWIJSGTF-UHFFFAOYSA-N 1 2 476.577 2.701 50 0 JFAALO Cc1cc(Br)ccc1NC(=O)CN1CC[NH+](CC(=O)N2C[C@@H](C)C[C@H](C)C2)CC1 ZINC000023371130 556049826 /nfs/dbraw/zinc/04/98/26/556049826.db2.gz SOFRLBYQMVDERV-IRXDYDNUSA-N 1 2 465.436 2.818 50 0 JFAALO COc1ccc(C(=O)NCC(C)(C)[NH+]2CCOCC2)cc1S(=O)(=O)NCc1ccc(Cl)cc1 ZINC000023408644 556051688 /nfs/dbraw/zinc/05/16/88/556051688.db2.gz SAPKBBDZBLTALG-UHFFFAOYSA-N 1 2 496.029 2.668 50 0 JFAALO COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3[nH+]ccn3C)c3ccccc3)CC2)cc1 ZINC000012573298 556074101 /nfs/dbraw/zinc/07/41/01/556074101.db2.gz VVWOENIMVGVGFJ-QFIPXVFZSA-N 1 2 468.579 2.735 50 0 JFAALO CC(=O)Nc1ccc(C(=S)NCC[NH+]2CCN(C(=S)c3ccc(NC(C)=O)cc3)CC2)cc1 ZINC000023508306 556076038 /nfs/dbraw/zinc/07/60/38/556076038.db2.gz PAPKWSXJCCNBEH-UHFFFAOYSA-N 1 2 483.663 2.862 50 0 JFAALO COc1ccc(OCC[NH+]2CCN(C(=O)c3ccc(Cl)c(S(=O)(=O)NC4CC4)c3)CC2)cc1 ZINC000023641574 556081438 /nfs/dbraw/zinc/08/14/38/556081438.db2.gz UKCPHZHSWVCRGF-UHFFFAOYSA-N 1 2 494.013 2.626 50 0 JFAALO NC(=O)N[C@@H](CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCCO3)CC1)c1ccc(Cl)cc1 ZINC000023786958 556088190 /nfs/dbraw/zinc/08/81/90/556088190.db2.gz QFILWUOWAUZNOE-IBGZPJMESA-N 1 2 458.946 2.555 50 0 JFAALO Cc1ccc([C@@H](C[NH+]2CCOCC2)NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 ZINC000023866329 556094885 /nfs/dbraw/zinc/09/48/85/556094885.db2.gz HARRWIOSNFWCSD-HSZRJFAPSA-N 1 2 457.596 2.583 50 0 JFAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000023872920 556095836 /nfs/dbraw/zinc/09/58/36/556095836.db2.gz ZRFLCPHOKMHXNG-JOCHJYFZSA-N 1 2 478.014 2.642 50 0 JFAALO Cc1ccc(C)c(-n2nnnc2SCC(=O)N2CC[NH+](CCOc3ccccc3)CC2)c1 ZINC000023881983 556098243 /nfs/dbraw/zinc/09/82/43/556098243.db2.gz AWOBBRICKQJWAP-UHFFFAOYSA-N 1 2 452.584 2.594 50 0 JFAALO COc1ccc(C(=O)N[C@@H](C[NH+]2CCOCC2)c2ccccc2)cc1S(=O)(=O)NC1CCCC1 ZINC000023882295 556098544 /nfs/dbraw/zinc/09/85/44/556098544.db2.gz ZEWJOYPBDAUYRC-QFIPXVFZSA-N 1 2 487.622 2.719 50 0 JFAALO COc1ccc(C[NH+]2CCN(C(=O)Cc3ccc(S(=O)(=O)N4CCCCC4)s3)CC2)cc1 ZINC000024306862 556128787 /nfs/dbraw/zinc/12/87/87/556128787.db2.gz OUFZCAAUJQMUNI-UHFFFAOYSA-N 1 2 477.652 2.818 50 0 JFAALO O=C([C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000024303002 556128844 /nfs/dbraw/zinc/12/88/44/556128844.db2.gz VWJVZTKRYYKQJA-NRFANRHFSA-N 1 2 487.597 2.506 50 0 JFAALO Cc1nc2c3ccccc3nc(SCC(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)n2n1 ZINC000024528302 556134678 /nfs/dbraw/zinc/13/46/78/556134678.db2.gz VNIIEDOHWWPBCL-UHFFFAOYSA-N 1 2 476.562 2.751 50 0 JFAALO Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@H](c3ccccc3)[NH+]3CCOCC3)CC2)cc1 ZINC000024759798 556151331 /nfs/dbraw/zinc/15/13/31/556151331.db2.gz ZVNWNLLXQWVORF-XMMPIXPASA-N 1 2 471.623 2.585 50 0 JFAALO COc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3nc(C[N@@H+]4CCC[C@@H](C)C4)cs3)C2=O)cc1 ZINC000024886865 556162160 /nfs/dbraw/zinc/16/21/60/556162160.db2.gz PHRSHCSNMXJTSO-IQMFZBJNSA-N 1 2 471.583 2.789 50 0 JFAALO COc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3nc(C[N@H+]4CCC[C@@H](C)C4)cs3)C2=O)cc1 ZINC000024886865 556162162 /nfs/dbraw/zinc/16/21/62/556162162.db2.gz PHRSHCSNMXJTSO-IQMFZBJNSA-N 1 2 471.583 2.789 50 0 JFAALO O=C(CCc1csc(NS(=O)(=O)c2ccc(F)cc2)n1)N1CCN(c2cccc[nH+]2)CC1 ZINC000016848449 556169966 /nfs/dbraw/zinc/16/99/66/556169966.db2.gz OIKJWJQKKWVMKX-UHFFFAOYSA-N 1 2 475.571 2.759 50 0 JFAALO C[C@H](C(=O)N1c2ccccc2NC(=O)C1(C)C)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000024989188 556170548 /nfs/dbraw/zinc/17/05/48/556170548.db2.gz YHSFZMONXCIUKG-QGZVFWFLSA-N 1 2 450.539 2.685 50 0 JFAALO Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccc(F)cc3)cc(C(=O)NCCCn3cc[nH+]c3)c12 ZINC000016992748 556196510 /nfs/dbraw/zinc/19/65/10/556196510.db2.gz MLAVRBBVSKLWKI-IBGZPJMESA-N 1 2 496.568 2.922 50 0 JFAALO COc1ccc([C@@H](NC(=O)c2cc(S(=O)(=O)NC3CC3)ccc2C)c2[nH+]ccn2C)cc1 ZINC000025160793 556199349 /nfs/dbraw/zinc/19/93/49/556199349.db2.gz CGINHAZVAPFVGW-OAQYLSRUSA-N 1 2 454.552 2.697 50 0 JFAALO COc1ccc(C(=O)NC(=O)CSc2nnc(C[NH+]3CCCC3)n2Cc2ccccc2)cc1 ZINC000013016041 556207594 /nfs/dbraw/zinc/20/75/94/556207594.db2.gz SXDVVUPWSVIXHJ-UHFFFAOYSA-N 1 2 465.579 2.980 50 0 JFAALO COc1cn(CC(=O)NCc2ccc(C)cc2)c(C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1=O ZINC000017041575 556208431 /nfs/dbraw/zinc/20/84/31/556208431.db2.gz MBTKGJFAWYHUMS-UHFFFAOYSA-N 1 2 478.568 2.943 50 0 JFAALO CCOc1ccc(N2C[C@H](C(=O)NC3CC[NH+](CC(=O)Nc4ccccc4)CC3)CC2=O)cc1 ZINC000025521241 556219039 /nfs/dbraw/zinc/21/90/39/556219039.db2.gz DUSNZWZAHBARMG-LJQANCHMSA-N 1 2 464.566 2.658 50 0 JFAALO CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CC[NH+](Cc2c(C)nc3ccccn32)CC1 ZINC000025638325 556228336 /nfs/dbraw/zinc/22/83/36/556228336.db2.gz QYYQFWSLYUDUIH-QHCPKHFHSA-N 1 2 458.566 2.516 50 0 JFAALO CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(Cc2c(C)[nH+]c3ccccn32)CC1 ZINC000025638325 556228339 /nfs/dbraw/zinc/22/83/39/556228339.db2.gz QYYQFWSLYUDUIH-QHCPKHFHSA-N 1 2 458.566 2.516 50 0 JFAALO CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NCc2ccccc2Cn2cc[nH+]c2)c1 ZINC000025665895 556229043 /nfs/dbraw/zinc/22/90/43/556229043.db2.gz DSWQNTPVRSOTNK-UHFFFAOYSA-N 1 2 467.595 2.712 50 0 JFAALO O=C(NCCC[NH+]1CCOCC1)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1 ZINC000017171360 556231683 /nfs/dbraw/zinc/23/16/83/556231683.db2.gz MNLYPFDZYHPVQC-UHFFFAOYSA-N 1 2 482.400 2.702 50 0 JFAALO O=C(NCCCc1ccccc1)C(=O)NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000017178806 556233473 /nfs/dbraw/zinc/23/34/73/556233473.db2.gz NREONMLFEODMDA-SANMLTNESA-N 1 2 489.595 2.949 50 0 JFAALO O=S(=O)(Nc1ccc(Br)cc1)c1cccc(NC(=S)NCC[NH+]2CCOCC2)c1 ZINC000025784639 556236131 /nfs/dbraw/zinc/23/61/31/556236131.db2.gz QUMWLIWTPWCOOQ-UHFFFAOYSA-N 1 2 499.456 2.869 50 0 JFAALO O=C(NCc1ccc(F)cc1)C(=O)NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000017190289 556236226 /nfs/dbraw/zinc/23/62/26/556236226.db2.gz WLBOYGUYNOGGJS-DEOSSOPVSA-N 1 2 461.541 2.517 50 0 JFAALO CCOC(=O)C1C(C[NH+]2CCN(c3ccccc3C)CC2)=NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000025791458 556236332 /nfs/dbraw/zinc/23/63/32/556236332.db2.gz XXOAWVOSVVRDQN-DEOSSOPVSA-N 1 2 464.566 2.997 50 0 JFAALO CON(C)S(=O)(=O)c1cc(C(=O)N[C@@H](c2[nH+]ccn2C)c2ccccc2F)ccc1Cl ZINC000026885526 556265217 /nfs/dbraw/zinc/26/52/17/556265217.db2.gz NDPGRTFURFHSSY-GOSISDBHSA-N 1 2 466.922 2.914 50 0 JFAALO CCOc1cc(C(=O)N[C@@H](C)c2ccc(-n3cc[nH+]c3)cc2)ccc1OCC(=O)N1CCOCC1 ZINC000018047694 556280363 /nfs/dbraw/zinc/28/03/63/556280363.db2.gz RAADQHVHAGEIGZ-IBGZPJMESA-N 1 2 478.549 3.000 50 0 JFAALO COc1ccc(CCN2C(=O)C[C@@H]([NH+]3CCN(c4cccc(Cl)c4)CC3)C2=O)cc1OC ZINC000018190631 556300914 /nfs/dbraw/zinc/30/09/14/556300914.db2.gz NCVLFUOKMHPEJS-HXUWFJFHSA-N 1 2 457.958 2.849 50 0 JFAALO CN(C)S(=O)(=O)c1cccc(NC(=O)CSc2[nH+]cnc3c2cnn3-c2ccccc2)c1 ZINC000013112265 556312728 /nfs/dbraw/zinc/31/27/28/556312728.db2.gz OPOQTKZNOUCMMJ-UHFFFAOYSA-N 1 2 468.564 2.797 50 0 JFAALO O=C([C@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000018240642 556314412 /nfs/dbraw/zinc/31/44/12/556314412.db2.gz TZFPIZAJDVZTHV-JOCHJYFZSA-N 1 2 450.564 2.737 50 0 JFAALO COC(=O)c1c(NC(=O)CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c2c(cccc2C)n1C ZINC000019371281 556346981 /nfs/dbraw/zinc/34/69/81/556346981.db2.gz GCVCYSWJXAGRRB-UHFFFAOYSA-N 1 2 478.549 2.758 50 0 JFAALO CCC[N@H+](CC(=O)Nc1ccc(S(N)(=O)=O)cc1)[C@@H](C)C(=O)Nc1cccc(Cl)c1 ZINC000013129604 556353250 /nfs/dbraw/zinc/35/32/50/556353250.db2.gz LRGKFLNJQPOMAZ-AWEZNQCLSA-N 1 2 452.964 2.665 50 0 JFAALO CCC[N@@H+](CC(=O)Nc1ccc(S(N)(=O)=O)cc1)[C@@H](C)C(=O)Nc1cccc(Cl)c1 ZINC000013129604 556353251 /nfs/dbraw/zinc/35/32/51/556353251.db2.gz LRGKFLNJQPOMAZ-AWEZNQCLSA-N 1 2 452.964 2.665 50 0 JFAALO CCc1cccc(NC(=O)CSc2nnc([C@H](CC)[NH+](C)C)n2CCN2CCOCC2)c1 ZINC000029594760 556353922 /nfs/dbraw/zinc/35/39/22/556353922.db2.gz SRBLCLVKKHLKOO-FQEVSTJZSA-N 1 2 460.648 2.916 50 0 JFAALO c1nc2c(sc3nc(N4CCOCC4)c4c(c32)CCCC4)c(NCC[NH+]2CCOCC2)n1 ZINC000019707162 556361018 /nfs/dbraw/zinc/36/10/18/556361018.db2.gz NHESNZZVDYRBNJ-UHFFFAOYSA-N 1 2 454.600 2.699 50 0 JFAALO COCCCN1C(=O)C[C@@](CC(=O)N2CC[NH+](Cc3ccccn3)CC2)(c2ccccc2Cl)C1=O ZINC000019742145 556364613 /nfs/dbraw/zinc/36/46/13/556364613.db2.gz HBNVZYTXFASBDG-SANMLTNESA-N 1 2 499.011 2.503 50 0 JFAALO O=C(CC[NH+]1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)N1CCc2ccccc21 ZINC000030593129 556368285 /nfs/dbraw/zinc/36/82/85/556368285.db2.gz KNGBYUKMHURPJZ-UHFFFAOYSA-N 1 2 467.513 2.991 50 0 JFAALO CCOC(=O)C1C(C[N@@H+]2CCc3cc(OC)c(OC)cc3C2)=NC(=O)N[C@@H]1c1ccccc1 ZINC000030673185 556369784 /nfs/dbraw/zinc/36/97/84/556369784.db2.gz WDWDUJYEIJTTOB-HSZRJFAPSA-N 1 2 451.523 2.933 50 0 JFAALO CCOC(=O)C1C(C[N@H+]2CCc3cc(OC)c(OC)cc3C2)=NC(=O)N[C@@H]1c1ccccc1 ZINC000030673185 556369790 /nfs/dbraw/zinc/36/97/90/556369790.db2.gz WDWDUJYEIJTTOB-HSZRJFAPSA-N 1 2 451.523 2.933 50 0 JFAALO O=C(CCn1cnc2ccc(Br)cc2c1=O)NCc1ccc(N2CCCC2)[nH+]c1 ZINC000031316356 556395803 /nfs/dbraw/zinc/39/58/03/556395803.db2.gz GIAXLIJBCNRZLD-UHFFFAOYSA-N 1 2 456.344 2.861 50 0 JFAALO Cc1cc(C)c(NC(=O)CNC(=O)C[N@@H+]2CCC[C@@H](c3nnc4n3CCCCC4)C2)c(C)c1 ZINC000032894955 556525124 /nfs/dbraw/zinc/52/51/24/556525124.db2.gz CWVUFPBDVYBPBL-HXUWFJFHSA-N 1 2 452.603 2.864 50 0 JFAALO Cc1cc(C)c(NC(=O)CNC(=O)C[N@H+]2CCC[C@@H](c3nnc4n3CCCCC4)C2)c(C)c1 ZINC000032894955 556525126 /nfs/dbraw/zinc/52/51/26/556525126.db2.gz CWVUFPBDVYBPBL-HXUWFJFHSA-N 1 2 452.603 2.864 50 0 JFAALO COc1ccc(-n2ncc(C(=O)NCc3ccccc3Cn3cc[nH+]c3)c2C(F)(F)F)nn1 ZINC000032909627 556532931 /nfs/dbraw/zinc/53/29/31/556532931.db2.gz IONPNZCSFYDZKE-UHFFFAOYSA-N 1 2 457.416 2.865 50 0 JFAALO COc1cc(=O)n2c(c1C(=O)N(C)Cc1nonc1C)CC[N@@H+](Cc1ccccc1Cl)CC2 ZINC000019740627 563015184 /nfs/dbraw/zinc/01/51/84/563015184.db2.gz UBEKJJOLZFMBBE-UHFFFAOYSA-N 1 2 471.945 2.532 50 0 JFAALO COc1cc(=O)n2c(c1C(=O)N(C)Cc1nonc1C)CC[N@H+](Cc1ccccc1Cl)CC2 ZINC000019740627 563015185 /nfs/dbraw/zinc/01/51/85/563015185.db2.gz UBEKJJOLZFMBBE-UHFFFAOYSA-N 1 2 471.945 2.532 50 0 JFAALO CC[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Oc3ccc(CC(=O)OC)cc3)c2)CC1 ZINC000032994721 563110158 /nfs/dbraw/zinc/11/01/58/563110158.db2.gz AODRVJWUPJVKLY-UHFFFAOYSA-N 1 2 480.970 2.601 50 0 JFAALO COc1ccccc1N1CC[NH+]([C@H](CNC(=O)C(=O)NCc2ccc(F)cc2)c2cccnc2)CC1 ZINC000059547231 563209091 /nfs/dbraw/zinc/20/90/91/563209091.db2.gz QOAYUAYTLUXZFG-XMMPIXPASA-N 1 2 491.567 2.525 50 0 JFAALO COc1ccccc1CCNC(=O)C(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccccc2)CC1 ZINC000056945213 569592629 /nfs/dbraw/zinc/59/26/29/569592629.db2.gz VQPQTOBUJPNBGM-QHCPKHFHSA-N 1 2 476.577 2.627 50 0 JFAALO O=C(NCc1ccc(F)cc1)C(=O)NC[C@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000056945472 569592796 /nfs/dbraw/zinc/59/27/96/569592796.db2.gz DPHHDRPEHALLJX-JOCHJYFZSA-N 1 2 468.504 2.854 50 0 JFAALO CCCCCn1c(N2CC[NH+](Cc3ccc(Br)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000056952439 569593218 /nfs/dbraw/zinc/59/32/18/569593218.db2.gz YWGDUUYDGSHVGT-UHFFFAOYSA-N 1 2 489.418 2.698 50 0 JFAALO Cn1c2nc(N3CC[NH+](Cc4cccc(Cl)c4)CC3)n(CCc3ccccc3)c2c(=O)[nH]c1=O ZINC000056952817 569593552 /nfs/dbraw/zinc/59/35/52/569593552.db2.gz SBXPRKBXHJUTPY-UHFFFAOYSA-N 1 2 478.984 2.642 50 0 JFAALO CCOC(=O)c1[nH]c2cc3c(cc2c1NC(=O)C[NH+]1CCN(c2ccccc2)CC1)OCO3 ZINC000057063776 569594194 /nfs/dbraw/zinc/59/41/94/569594194.db2.gz PVNWCZWHGNVKFO-UHFFFAOYSA-N 1 2 450.495 2.834 50 0 JFAALO Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C[NH2+][C@@H](c1ccco1)c1ccccc1 ZINC000057296888 569596157 /nfs/dbraw/zinc/59/61/57/569596157.db2.gz YXUAPHWEGJYNAT-XMMPIXPASA-N 1 2 469.563 2.927 50 0 JFAALO Cn1c2nc(C[NH+]3CCC(Cc4ccccc4)CC3)n(CC(=O)c3ccccc3)c2c(=O)n(C)c1=O ZINC000008724964 569600098 /nfs/dbraw/zinc/60/00/98/569600098.db2.gz UDFGBMPUKRNPFB-UHFFFAOYSA-N 1 2 485.588 2.771 50 0 JFAALO COC(=O)C1C(C[NH+]2CCN(c3cc(C)ccc3C)CC2)=NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000057414835 569600247 /nfs/dbraw/zinc/60/02/47/569600247.db2.gz KJTGRRPEMUHWTD-DEOSSOPVSA-N 1 2 464.566 2.915 50 0 JFAALO CCOC(=O)C1C(C[NH+]2CCN(c3ccc(C)cc3)CC2)=NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000057414889 569600399 /nfs/dbraw/zinc/60/03/99/569600399.db2.gz VBDHDKBOIVBROM-DEOSSOPVSA-N 1 2 464.566 2.997 50 0 JFAALO CCOc1ccc([C@H]2NC(=O)N=C(C[NH+]3CCN(c4cccc(C)c4)CC3)C2C(=O)OC)cc1 ZINC000057415373 569600841 /nfs/dbraw/zinc/60/08/41/569600841.db2.gz WKOREDAYVLENIM-XMMPIXPASA-N 1 2 464.566 2.997 50 0 JFAALO CCOC(=O)C1C(CN2CC[NH+](Cc3ccccc3)CC2)=NC(=O)N[C@@H]1c1cccc(F)c1 ZINC000057415641 569601101 /nfs/dbraw/zinc/60/11/01/569601101.db2.gz STLNTXCUTLQPCU-HSZRJFAPSA-N 1 2 452.530 2.815 50 0 JFAALO CCOC(=O)C1C(CN2CC[NH+](Cc3ccccc3)CC2)=NC(=O)N[C@H]1c1cccc(F)c1 ZINC000057415644 569601131 /nfs/dbraw/zinc/60/11/31/569601131.db2.gz STLNTXCUTLQPCU-QHCPKHFHSA-N 1 2 452.530 2.815 50 0 JFAALO CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCC[NH+]1CCN(c2cc(Cl)ccc2C)CC1 ZINC000061966151 569609668 /nfs/dbraw/zinc/60/96/68/569609668.db2.gz RELSWUPEJSRSDR-UHFFFAOYSA-N 1 2 483.034 2.871 50 0 JFAALO COc1ccc(C(=O)N2CC[NH+](C[C@H]3CCCO3)CC2)cc1S(=O)(=O)N1CCCc2ccccc21 ZINC000032987906 569609744 /nfs/dbraw/zinc/60/97/44/569609744.db2.gz GXVPDNVETLSCNP-JOCHJYFZSA-N 1 2 499.633 2.774 50 0 JFAALO C[C@H](OC[C@@H](O)C[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc(Cl)cc1 ZINC000033014992 569618134 /nfs/dbraw/zinc/61/81/34/569618134.db2.gz NZUJNWIROWTAHF-PXNSSMCTSA-N 1 2 497.013 2.556 50 0 JFAALO CCn1c2ccc(C(=O)NCC[NH+]3CCN(c4cccc(Cl)c4)CC3)cc2nc(C)c1=O ZINC000064859079 569639070 /nfs/dbraw/zinc/63/90/70/569639070.db2.gz OMGSUKUPTKLDHU-UHFFFAOYSA-N 1 2 453.974 2.930 50 0 JFAALO COc1cc(C(=O)N(CC(C)C)C[C@H]2C[N@H+](C[C@H](O)COCC(C)C)CCO2)cc(OC)c1OC ZINC000034691318 569645908 /nfs/dbraw/zinc/64/59/08/569645908.db2.gz AVDCDJMIRBMOMZ-FCHUYYIVSA-N 1 2 496.645 2.545 50 0 JFAALO COc1cc(C(=O)N(CC(C)C)C[C@H]2C[N@@H+](C[C@H](O)COCC(C)C)CCO2)cc(OC)c1OC ZINC000034691318 569645909 /nfs/dbraw/zinc/64/59/09/569645909.db2.gz AVDCDJMIRBMOMZ-FCHUYYIVSA-N 1 2 496.645 2.545 50 0 JFAALO COc1cc(CN2CCO[C@@H](C[NH+]3CCN(C(=O)c4ccccc4F)CC3)C2)cc(OC)c1 ZINC000034691752 569646226 /nfs/dbraw/zinc/64/62/26/569646226.db2.gz DWMJTQFXYQWUOQ-QFIPXVFZSA-N 1 2 457.546 2.502 50 0 JFAALO COc1cc(CN2CCO[C@@H](C[NH+]3CCN(C(=O)c4ccc(C)cc4)CC3)C2)cc(OC)c1 ZINC000034691728 569646321 /nfs/dbraw/zinc/64/63/21/569646321.db2.gz WFAVHDPOEJUNJB-VWLOTQADSA-N 1 2 453.583 2.671 50 0 JFAALO O=C(c1ccccc1)N(CC[NH+]1CCOCC1)C[C@@H]1CN(C(=S)Nc2ccc(F)cc2)CCO1 ZINC000034692051 569646323 /nfs/dbraw/zinc/64/63/23/569646323.db2.gz WBFHYEVJJVRBHY-HSZRJFAPSA-N 1 2 486.613 2.698 50 0 JFAALO Cc1ccc(CC(=O)N2CCc3[nH]nc(C(=O)N4CC[NH+](Cc5ccccc5)CC4)c3C2)cc1 ZINC000034797204 569660896 /nfs/dbraw/zinc/66/08/96/569660896.db2.gz PSVNRIGWFCEIKY-UHFFFAOYSA-N 1 2 457.578 2.804 50 0 JFAALO COc1ccc(NC(=O)Cn2ncc3c2nc[nH+]c3N2CCN(c3ccccc3)CC2)c(OC)c1 ZINC000065295359 569670251 /nfs/dbraw/zinc/67/02/51/569670251.db2.gz CDOQXRPJVGKECQ-UHFFFAOYSA-N 1 2 473.537 2.809 50 0 JFAALO Cc1ccccc1C[NH+]1CCN(C(=O)c2sccc2S(=O)(=O)Nc2cnn(C)c2)CC1 ZINC000065552250 569675889 /nfs/dbraw/zinc/67/58/89/569675889.db2.gz CXWUMQMRVLNEJZ-UHFFFAOYSA-N 1 2 459.597 2.549 50 0 JFAALO CCc1ccccc1NC(=O)CN1CCN(C(=O)C[N@H+](C)Cc2cnn(-c3ccccc3)c2)CC1 ZINC000035361573 569682178 /nfs/dbraw/zinc/68/21/78/569682178.db2.gz WHZVWNBVMACXJQ-UHFFFAOYSA-N 1 2 474.609 2.649 50 0 JFAALO CCc1ccccc1NC(=O)CN1CCN(C(=O)C[N@@H+](C)Cc2cnn(-c3ccccc3)c2)CC1 ZINC000035361573 569682179 /nfs/dbraw/zinc/68/21/79/569682179.db2.gz WHZVWNBVMACXJQ-UHFFFAOYSA-N 1 2 474.609 2.649 50 0 JFAALO CCOc1cc([C@@H]2NC(=O)N=C(C[NH+]3CCN(c4ccc(C)cc4)CC3)C2C(=O)OC)ccc1O ZINC000067285789 569683394 /nfs/dbraw/zinc/68/33/94/569683394.db2.gz WRNMHUYBFVYOPO-DEOSSOPVSA-N 1 2 480.565 2.703 50 0 JFAALO CCOC(=O)C1=C(C[NH+]2CCN(c3ccccc3)CC2)NC(=O)N[C@H]1c1ccc(F)c(F)c1 ZINC000067286015 569683748 /nfs/dbraw/zinc/68/37/48/569683748.db2.gz FXRFMYZADQEKET-QFIPXVFZSA-N 1 2 456.493 2.958 50 0 JFAALO CCOC(=O)C1C(C[N@H+]2CCC[C@@H](C(=O)OCC)C2)=NC(=O)N[C@H]1c1ccc(SC)cc1 ZINC000067286914 569684031 /nfs/dbraw/zinc/68/40/31/569684031.db2.gz GDXOKXWETWXHOQ-UZLBHIALSA-N 1 2 461.584 2.855 50 0 JFAALO CCOC(=O)C1C(C[N@@H+]2CCC[C@@H](C(=O)OCC)C2)=NC(=O)N[C@H]1c1ccc(SC)cc1 ZINC000067286914 569684032 /nfs/dbraw/zinc/68/40/32/569684032.db2.gz GDXOKXWETWXHOQ-UZLBHIALSA-N 1 2 461.584 2.855 50 0 JFAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1ccc(SC)cc1 ZINC000067286914 569684033 /nfs/dbraw/zinc/68/40/33/569684033.db2.gz GDXOKXWETWXHOQ-UZLBHIALSA-N 1 2 461.584 2.855 50 0 JFAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1ccc(SC)cc1 ZINC000067286914 569684034 /nfs/dbraw/zinc/68/40/34/569684034.db2.gz GDXOKXWETWXHOQ-UZLBHIALSA-N 1 2 461.584 2.855 50 0 JFAALO CCOC(=O)C1=C(C[N@@H+]2CCc3ccccc3C2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1OC ZINC000067286458 569684194 /nfs/dbraw/zinc/68/41/94/569684194.db2.gz UCPZMADQBIELCS-QFIPXVFZSA-N 1 2 481.549 2.942 50 0 JFAALO CCOC(=O)C1=C(C[N@H+]2CCc3ccccc3C2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1OC ZINC000067286458 569684195 /nfs/dbraw/zinc/68/41/95/569684195.db2.gz UCPZMADQBIELCS-QFIPXVFZSA-N 1 2 481.549 2.942 50 0 JFAALO CCOC(=O)C1=C(C[N@@H+]2CCc3ccccc3C2)NC(=O)N[C@H]1c1cc(OC)c(OC)cc1OC ZINC000067287382 569684346 /nfs/dbraw/zinc/68/43/46/569684346.db2.gz LBSGDANMPOFUMN-DEOSSOPVSA-N 1 2 481.549 2.942 50 0 JFAALO CCOC(=O)C1=C(C[N@H+]2CCc3ccccc3C2)NC(=O)N[C@H]1c1cc(OC)c(OC)cc1OC ZINC000067287382 569684347 /nfs/dbraw/zinc/68/43/47/569684347.db2.gz LBSGDANMPOFUMN-DEOSSOPVSA-N 1 2 481.549 2.942 50 0 JFAALO CCOC(=O)C1C(C[NH+]2CCC(NC(=O)OC(C)(C)C)CC2)=NC(=O)N[C@H]1c1cccc(OC)c1 ZINC000067689603 569689817 /nfs/dbraw/zinc/68/98/17/569689817.db2.gz AKPMDUBBHFDIAJ-NRFANRHFSA-N 1 2 488.585 2.855 50 0 JFAALO CCOC(=O)C1=C(C[NH+]2CCC(NC(=O)OC(C)(C)C)CC2)NC(=O)N[C@H]1c1cccc(OC)c1 ZINC000067689603 569689818 /nfs/dbraw/zinc/68/98/18/569689818.db2.gz AKPMDUBBHFDIAJ-NRFANRHFSA-N 1 2 488.585 2.855 50 0 JFAALO COC(=O)C1=C(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)NC(=O)N[C@@H]1c1cccc(Cl)c1 ZINC000067689642 569689890 /nfs/dbraw/zinc/68/98/90/569689890.db2.gz SNYHWEAYFZJAQW-HSZRJFAPSA-N 1 2 498.967 2.668 50 0 JFAALO COC(=O)C1C(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)=NC(=O)N[C@@H]1c1cccc(Cl)c1 ZINC000067689642 569689892 /nfs/dbraw/zinc/68/98/92/569689892.db2.gz SNYHWEAYFZJAQW-HSZRJFAPSA-N 1 2 498.967 2.668 50 0 JFAALO CCc1ccc([C@@H]2NC(=O)N=C(CN3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2C(=O)OC)cc1 ZINC000067689659 569689972 /nfs/dbraw/zinc/68/99/72/569689972.db2.gz CJCWJTVLDRNWAF-VWLOTQADSA-N 1 2 492.576 2.577 50 0 JFAALO CCc1ccc([C@@H]2NC(=O)NC(CN3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)=C2C(=O)OC)cc1 ZINC000067689659 569689973 /nfs/dbraw/zinc/68/99/73/569689973.db2.gz CJCWJTVLDRNWAF-VWLOTQADSA-N 1 2 492.576 2.577 50 0 JFAALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)NCCOc3ccc4ccccc4c3)c2)CC1 ZINC000035400253 569690707 /nfs/dbraw/zinc/69/07/07/569690707.db2.gz UPPKNDFAGDSVED-UHFFFAOYSA-N 1 2 453.564 2.585 50 0 JFAALO O=C(NCC[NH+]1CCN(c2ccccc2F)CC1)C1CCN(c2ccc(N3CCCCC3)nn2)CC1 ZINC000035401162 569690752 /nfs/dbraw/zinc/69/07/52/569690752.db2.gz OYGFKTUZRZORLQ-UHFFFAOYSA-N 1 2 495.647 2.761 50 0 JFAALO O=C(C[NH+]1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2)Nc1ccc(F)cc1 ZINC000035430713 569695118 /nfs/dbraw/zinc/69/51/18/569695118.db2.gz VMGYIIYJDBKKDB-UHFFFAOYSA-N 1 2 459.319 2.938 50 0 JFAALO COc1ccc(NC(=O)C[NH+]2CCC3(CC2)N=C(c2ccc(Br)cc2)C(=O)N3)cc1 ZINC000035430711 569695174 /nfs/dbraw/zinc/69/51/74/569695174.db2.gz WPDPZCBSWWPGRB-UHFFFAOYSA-N 1 2 471.355 2.807 50 0 JFAALO COc1ccc(C[NH+]2CCN(Cn3nc(-c4cccs4)ccc3=O)CC2)c(OC)c1OC ZINC000079481586 569707422 /nfs/dbraw/zinc/70/74/22/569707422.db2.gz CIQAGNBXTNFLRL-UHFFFAOYSA-N 1 2 456.568 2.773 50 0 JFAALO C[C@@H]1CN(c2ccc(CNC(=O)C3=NN(c4ccccc4)[C@H](C(=O)OC(C)(C)C)C3)c[nH+]2)CCO1 ZINC000095349764 569722385 /nfs/dbraw/zinc/72/23/85/569722385.db2.gz NQIZBUIHGQIORN-GCJKJVERSA-N 1 2 479.581 2.900 50 0 JFAALO CS(=O)(=O)Nc1ccc(/C=C/C(=O)N2CC[NH+](CCOc3ccc(Cl)cc3)CC2)cc1 ZINC000095348931 569722485 /nfs/dbraw/zinc/72/24/85/569722485.db2.gz GSRZCXYHDLXUKK-NYYWCZLTSA-N 1 2 463.987 2.948 50 0 JFAALO Cn1c2ccccc2[nH+]c1N1CCN(C(=O)C[C@H](Cn2cnnn2)c2ccc(Cl)cc2)CC1 ZINC000095479620 569724696 /nfs/dbraw/zinc/72/46/96/569724696.db2.gz CNYWPBKEJABUDM-GOSISDBHSA-N 1 2 464.961 2.736 50 0 JFAALO COc1ccc(CCN2C(=O)C[C@H](N3CC[NH+](C/C=C\c4ccccc4)CC3)C2=O)cc1OC ZINC000095531922 569725528 /nfs/dbraw/zinc/72/55/28/569725528.db2.gz MXSBDSMZTRWYLV-KUSOGIATSA-N 1 2 463.578 2.705 50 0 JFAALO COc1ccc(CCN2C(=O)C[C@H]([NH+]3CCN(C/C=C\c4ccccc4)CC3)C2=O)cc1OC ZINC000095531922 569725530 /nfs/dbraw/zinc/72/55/30/569725530.db2.gz MXSBDSMZTRWYLV-KUSOGIATSA-N 1 2 463.578 2.705 50 0 JFAALO O=C(C1CCCCC1)N1CCCN(c2nc(C[NH+]3CCN(c4ccccc4F)CC3)cc(=O)[nH]2)CC1 ZINC000035926302 569729490 /nfs/dbraw/zinc/72/94/90/569729490.db2.gz MVRDOJUSVMYOTH-UHFFFAOYSA-N 1 2 496.631 2.850 50 0 JFAALO CCCCC(=O)N1CCN(c2nc(CN3CC[NH+](Cc4ccc(Cl)cc4)CC3)cc(=O)[nH]2)CC1 ZINC000035926608 569729792 /nfs/dbraw/zinc/72/97/92/569729792.db2.gz KOFHVMXSZNVCDM-UHFFFAOYSA-N 1 2 487.048 2.580 50 0 JFAALO CCCCC(=O)N1CCN(c2nc(C[NH+]3CCN(Cc4ccc(Cl)cc4)CC3)cc(=O)[nH]2)CC1 ZINC000035926608 569729794 /nfs/dbraw/zinc/72/97/94/569729794.db2.gz KOFHVMXSZNVCDM-UHFFFAOYSA-N 1 2 487.048 2.580 50 0 JFAALO CC(C)C[C@H](C(=O)NC1CC[NH+](CC(=O)Nc2ccccc2)CC1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O ZINC000095947294 569731052 /nfs/dbraw/zinc/73/10/52/569731052.db2.gz KHNHXNGGDRDKNR-RJGXRXQPSA-N 1 2 480.609 2.572 50 0 JFAALO Cc1cccc(C)c1NC(=O)CN1CC[NH+](CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)CC1 ZINC000095956100 569731630 /nfs/dbraw/zinc/73/16/30/569731630.db2.gz HELHMQCRZHRXDC-QHCPKHFHSA-N 1 2 492.620 2.994 50 0 JFAALO COc1ccc(-c2noc(CN3CC[NH+]([C@@H](C)C(=O)NCCc4ccc(F)cc4)CC3)n2)cc1 ZINC000096742743 569742911 /nfs/dbraw/zinc/74/29/11/569742911.db2.gz KIQXTVCGDVTAPD-SFHVURJKSA-N 1 2 467.545 2.749 50 0 JFAALO CCNC(=O)N1CCC[N@H+](CC2=C(C(=O)OCC)[C@H](c3ccc(C)cc3C)NC(=O)N2C)CC1 ZINC000036005519 569747194 /nfs/dbraw/zinc/74/71/94/569747194.db2.gz MDKBKQBOZJODIF-QFIPXVFZSA-N 1 2 471.602 2.554 50 0 JFAALO CCNC(=O)N1CCC[N@@H+](CC2=C(C(=O)OCC)[C@H](c3ccc(C)cc3C)NC(=O)N2C)CC1 ZINC000036005519 569747196 /nfs/dbraw/zinc/74/71/96/569747196.db2.gz MDKBKQBOZJODIF-QFIPXVFZSA-N 1 2 471.602 2.554 50 0 JFAALO CCNC(=O)N1CCC[N@H+](CC2=C(C(=O)OCC)[C@H](c3cc(C)ccc3C)NC(=O)N2CC)CC1 ZINC000036017377 569749413 /nfs/dbraw/zinc/74/94/13/569749413.db2.gz JIOLREZSACGUAO-QHCPKHFHSA-N 1 2 485.629 2.944 50 0 JFAALO CCNC(=O)N1CCC[N@@H+](CC2=C(C(=O)OCC)[C@H](c3cc(C)ccc3C)NC(=O)N2CC)CC1 ZINC000036017377 569749415 /nfs/dbraw/zinc/74/94/15/569749415.db2.gz JIOLREZSACGUAO-QHCPKHFHSA-N 1 2 485.629 2.944 50 0 JFAALO CC[C@H](C)[C@@H]1[NH2+]C2(CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)N(CCOC)C1=O ZINC000036029083 569751107 /nfs/dbraw/zinc/75/11/07/569751107.db2.gz NVSZOFBZWDCWKW-KSSFIOAISA-N 1 2 478.442 2.967 50 0 JFAALO CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCC[N@@H+]2[C@@]32C(=O)Nc3ccc(Cl)cc32)cc1 ZINC000100203987 569755249 /nfs/dbraw/zinc/75/52/49/569755249.db2.gz UKUSYJSWBBJTPI-PBQROFAYSA-N 1 2 479.920 2.948 50 0 JFAALO CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCC[N@H+]2[C@@]32C(=O)Nc3ccc(Cl)cc32)cc1 ZINC000100203987 569755250 /nfs/dbraw/zinc/75/52/50/569755250.db2.gz UKUSYJSWBBJTPI-PBQROFAYSA-N 1 2 479.920 2.948 50 0 JFAALO O=C(COc1ccc(Cl)cc1)N1CC[NH+]([C@@H](C(=O)NC[C@H]2CCCO2)C2CCCC2)CC1 ZINC000036253913 569758618 /nfs/dbraw/zinc/75/86/18/569758618.db2.gz PFESUQWEWUKEDC-FYYLOGMGSA-N 1 2 464.006 2.717 50 0 JFAALO O=C1CCCN1c1ccc(CN2C(=O)C[C@H](N3CC[NH+](C/C=C/c4ccccc4)CC3)C2=O)cc1 ZINC000100958190 569777831 /nfs/dbraw/zinc/77/78/31/569777831.db2.gz LOPVVBTUCIBIDJ-HATBAZKYSA-N 1 2 472.589 2.772 50 0 JFAALO COc1cccc(-c2nc(NCC[NH+]3CCOCC3)nc3nn(-c4cccc(F)c4)c(N)c32)c1 ZINC000037359971 569783933 /nfs/dbraw/zinc/78/39/33/569783933.db2.gz WFIDAANEJPZFAQ-UHFFFAOYSA-N 1 2 463.517 2.957 50 0 JFAALO Cc1cc(S(N)(=O)=O)cc(NC(=O)C[NH2+][C@@H](C(=O)Nc2ccccc2)c2ccccc2)c1C ZINC000040149537 569819194 /nfs/dbraw/zinc/81/91/94/569819194.db2.gz PAKFJJZMUYJDPA-HSZRJFAPSA-N 1 2 466.563 2.859 50 0 JFAALO CCC1=C(C(=O)OC)[C@H](c2cccs2)N2C(CC(=O)NCC[NH+]3CCOCC3)=CSC2=N1 ZINC000103408347 569834899 /nfs/dbraw/zinc/83/48/99/569834899.db2.gz CXYYUJJXJGCLPA-FQEVSTJZSA-N 1 2 476.624 2.725 50 0 JFAALO COc1cc2c(cc1OC)C[N@H+](Cc1cc(=O)c(OCC(=O)NCc3ccco3)co1)CC2 ZINC000049543568 569848381 /nfs/dbraw/zinc/84/83/81/569848381.db2.gz DLGXDPNSCXLNRF-UHFFFAOYSA-N 1 2 454.479 2.504 50 0 biogenic JFAALO COc1cc2c(cc1OC)C[N@@H+](Cc1cc(=O)c(OCC(=O)NCc3ccco3)co1)CC2 ZINC000049543568 569848383 /nfs/dbraw/zinc/84/83/83/569848383.db2.gz DLGXDPNSCXLNRF-UHFFFAOYSA-N 1 2 454.479 2.504 50 0 biogenic JFAALO COc1ccc(C)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2c(C)noc2/C=C/[NH+](C)C)C1 ZINC000049694043 569850182 /nfs/dbraw/zinc/85/01/82/569850182.db2.gz NDHIBFGDLFUZQX-DPCFLFMUSA-N 1 2 462.572 2.872 50 0 JFAALO COCCN(C[C@H]1C[N@H+](C[C@H](O)COC(C)(C)C)CCO1)C(=O)c1cccc(C(F)(F)F)c1 ZINC000105038500 569851434 /nfs/dbraw/zinc/85/14/34/569851434.db2.gz OIHNHCXLKQVVGP-VQTJNVASSA-N 1 2 476.536 2.671 50 0 JFAALO COCCN(C[C@H]1C[N@@H+](C[C@H](O)COC(C)(C)C)CCO1)C(=O)c1cccc(C(F)(F)F)c1 ZINC000105038500 569851435 /nfs/dbraw/zinc/85/14/35/569851435.db2.gz OIHNHCXLKQVVGP-VQTJNVASSA-N 1 2 476.536 2.671 50 0 JFAALO Cc1cccc([C@H](CNC(=O)c2ccc(N3CCC[C@@H](C(N)=O)C3)cc2)[NH+]2CCOCC2)c1 ZINC000106134273 569853855 /nfs/dbraw/zinc/85/38/55/569853855.db2.gz KRYSXTPSQDHNMX-VWNXMTODSA-N 1 2 450.583 2.500 50 0 JFAALO CC(C)(C)OC(=O)N1CCC[C@@H]([N@H+](Cc2cccc(C(N)=O)c2)Cc2nccc(N)n2)CC1 ZINC000170620413 569873149 /nfs/dbraw/zinc/87/31/49/569873149.db2.gz KMPSTQODUVUFKA-LJQANCHMSA-N 1 2 454.575 2.780 50 0 JFAALO CC(C)(C)OC(=O)N1CCC[C@@H]([N@@H+](Cc2cccc(C(N)=O)c2)Cc2nccc(N)n2)CC1 ZINC000170620413 569873150 /nfs/dbraw/zinc/87/31/50/569873150.db2.gz KMPSTQODUVUFKA-LJQANCHMSA-N 1 2 454.575 2.780 50 0 JFAALO Cc1cccc([C@@H](CNC(=O)c2ccc(N3CCC[C@@H](C(N)=O)C3)cc2)[NH+]2CCOCC2)c1 ZINC000229622681 570040733 /nfs/dbraw/zinc/04/07/33/570040733.db2.gz KRYSXTPSQDHNMX-ISKFKSNPSA-N 1 2 450.583 2.500 50 0 JFAALO CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCC[N@@H+]2[C@]32C(=O)Nc3ccc(Cl)cc32)cc1 ZINC000230049439 570044165 /nfs/dbraw/zinc/04/41/65/570044165.db2.gz UKUSYJSWBBJTPI-ZDQHKECQSA-N 1 2 479.920 2.948 50 0 JFAALO CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCC[N@H+]2[C@]32C(=O)Nc3ccc(Cl)cc32)cc1 ZINC000230049439 570044166 /nfs/dbraw/zinc/04/41/66/570044166.db2.gz UKUSYJSWBBJTPI-ZDQHKECQSA-N 1 2 479.920 2.948 50 0 JFAALO COC(=O)c1c(C)c(C)sc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@]21C(=O)Nc2ccc(F)cc21 ZINC000230201127 570046128 /nfs/dbraw/zinc/04/61/28/570046128.db2.gz DWCTXZDSNYNDLN-DAKPEJIASA-N 1 2 483.521 2.722 50 0 JFAALO COC(=O)c1c(C)c(C)sc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@]21C(=O)Nc2ccc(F)cc21 ZINC000230201127 570046129 /nfs/dbraw/zinc/04/61/29/570046129.db2.gz DWCTXZDSNYNDLN-DAKPEJIASA-N 1 2 483.521 2.722 50 0 JFAALO O=C([C@H](Cc1ccccc1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000239247979 570049737 /nfs/dbraw/zinc/04/97/37/570049737.db2.gz XUMDLSPMECLYGW-SMIHKQSGSA-N 1 2 503.599 2.846 50 0 JFAALO COc1cc(N2C(=O)[C@@H]3[C@@H]4CCC[N@@H+]4[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@H]3C2=O)cc(OC)c1OC ZINC000245226409 570055066 /nfs/dbraw/zinc/05/50/66/570055066.db2.gz VVTHMNLMKPXMCH-UOMSLYCOSA-N 1 2 497.935 2.797 50 0 JFAALO COc1cc(N2C(=O)[C@@H]3[C@@H]4CCC[N@H+]4[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@H]3C2=O)cc(OC)c1OC ZINC000245226409 570055068 /nfs/dbraw/zinc/05/50/68/570055068.db2.gz VVTHMNLMKPXMCH-UOMSLYCOSA-N 1 2 497.935 2.797 50 0 JFAALO COc1ccc([C@@H]2Cn3nnc(C[NH+]4CCC(NC(=O)NC5CCCC5)CC4)c3CO2)cc1 ZINC000263617506 570173304 /nfs/dbraw/zinc/17/33/04/570173304.db2.gz OCKZJXNCHUEHHM-QHCPKHFHSA-N 1 2 454.575 2.764 50 0 JFAALO O=C(NC1CC[NH+](Cc2nnn3c2CO[C@H](c2ccc(F)cc2)C3)CC1)c1ccc2[nH]cnc2c1 ZINC000263618200 570173348 /nfs/dbraw/zinc/17/33/48/570173348.db2.gz RTBAUMQMKDJRER-DEOSSOPVSA-N 1 2 475.528 2.959 50 0 JFAALO O=C(NC1CC[NH+](Cc2nnn3c2CO[C@H](c2ccccc2F)C3)CC1)c1ccc2[nH]cnc2c1 ZINC000263619172 570173657 /nfs/dbraw/zinc/17/36/57/570173657.db2.gz XHZJGYSOKOCAKN-DEOSSOPVSA-N 1 2 475.528 2.959 50 0 JFAALO COCCN1C(=O)C[C@@](CC(=O)N2CC[NH+](Cc3cccs3)CC2)(c2ccccc2Cl)C1=O ZINC000299781483 570176534 /nfs/dbraw/zinc/17/65/34/570176534.db2.gz ROIMTXSBNWMYPB-DEOSSOPVSA-N 1 2 490.025 2.779 50 0 JFAALO COC(=O)C1=C(N)Oc2cc(C)n(CCCn3cc[nH+]c3)c(=O)c2[C@H]1c1ccccc1Cl ZINC000002443757 194161226 /nfs/dbraw/zinc/16/12/26/194161226.db2.gz NTGCOKQQHNFANS-GOSISDBHSA-N 1 2 454.914 2.965 50 0 JFAALO CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[N@@H+](C)C3)cc1 ZINC000003006933 194202272 /nfs/dbraw/zinc/20/22/72/194202272.db2.gz WYDRECUTEWCEGF-UHFFFAOYSA-N 1 2 464.613 2.508 50 0 JFAALO CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[N@H+](C)C3)cc1 ZINC000003006933 194202275 /nfs/dbraw/zinc/20/22/75/194202275.db2.gz WYDRECUTEWCEGF-UHFFFAOYSA-N 1 2 464.613 2.508 50 0 JFAALO CCN(C(=O)C[N@H+](C)Cc1ccc(Cl)cc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000003586694 194339725 /nfs/dbraw/zinc/33/97/25/194339725.db2.gz CLSVBMMJGVIWEJ-UHFFFAOYSA-N 1 2 490.391 2.959 50 0 JFAALO CCN(C(=O)C[N@@H+](C)Cc1ccc(Cl)cc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000003586694 194339727 /nfs/dbraw/zinc/33/97/27/194339727.db2.gz CLSVBMMJGVIWEJ-UHFFFAOYSA-N 1 2 490.391 2.959 50 0 JFAALO CC[N@H+](CCCNC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1cccc(C)c1 ZINC000003957893 194367398 /nfs/dbraw/zinc/36/73/98/194367398.db2.gz NWOPOBNPDDUHOM-UHFFFAOYSA-N 1 2 472.611 2.533 50 0 JFAALO CC[N@@H+](CCCNC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1cccc(C)c1 ZINC000003957893 194367399 /nfs/dbraw/zinc/36/73/99/194367399.db2.gz NWOPOBNPDDUHOM-UHFFFAOYSA-N 1 2 472.611 2.533 50 0 JFAALO C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CC[N@@H+](C)C4)cc2)C1 ZINC000004177714 194383085 /nfs/dbraw/zinc/38/30/85/194383085.db2.gz YTNLUWVYOJUYGW-GJZGRUSLSA-N 1 2 490.651 2.754 50 0 JFAALO C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CC[N@H+](C)C4)cc2)C1 ZINC000004177714 194383088 /nfs/dbraw/zinc/38/30/88/194383088.db2.gz YTNLUWVYOJUYGW-GJZGRUSLSA-N 1 2 490.651 2.754 50 0 JFAALO COCc1c2ccccc2oc1C(=O)Nc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1 ZINC000012846820 195152740 /nfs/dbraw/zinc/15/27/40/195152740.db2.gz QDOCQSTYJYFRDI-UHFFFAOYSA-N 1 2 487.578 2.832 50 0 JFAALO NC(=O)c1cc(SCC(=O)N2CC[NH+](CCOc3ccccc3)CC2)nc2ccccc21 ZINC000012847448 195153020 /nfs/dbraw/zinc/15/30/20/195153020.db2.gz OAOAOHQYAXZKHW-UHFFFAOYSA-N 1 2 450.564 2.649 50 0 JFAALO COc1c(Br)cc(Cl)cc1S(=O)(=O)NC[C@@H](C(C)C)[NH+]1CCOCC1 ZINC000012871015 195163471 /nfs/dbraw/zinc/16/34/71/195163471.db2.gz HUEJRIAKEGRBKV-AWEZNQCLSA-N 1 2 455.802 2.746 50 0 JFAALO COc1ccc(OC)c(C[N@H+]2CCc3c(C(=O)N(C)Cc4nccs4)c(OC)cc(=O)n3CC2)c1 ZINC000020784354 195225462 /nfs/dbraw/zinc/22/54/62/195225462.db2.gz QSQHXZCKEYHYOV-UHFFFAOYSA-N 1 2 498.605 2.661 50 0 JFAALO COc1ccc(OC)c(C[N@@H+]2CCc3c(C(=O)N(C)Cc4nccs4)c(OC)cc(=O)n3CC2)c1 ZINC000020784354 195225465 /nfs/dbraw/zinc/22/54/65/195225465.db2.gz QSQHXZCKEYHYOV-UHFFFAOYSA-N 1 2 498.605 2.661 50 0 JFAALO Cc1cc(C)c2c(-n3cccc3)nn(Cc3ccc(C(=O)NCC[NH+]4CCOCC4)cc3)c2n1 ZINC000020992909 195262738 /nfs/dbraw/zinc/26/27/38/195262738.db2.gz WPCLZWBRSHCTMA-UHFFFAOYSA-N 1 2 458.566 2.949 50 0 JFAALO CCOC(=O)N1CC[NH+](Cc2ccc3c(c2)CN(C(=O)Cc2ccc4c(c2)OCO4)CCO3)CC1 ZINC000020997746 195264940 /nfs/dbraw/zinc/26/49/40/195264940.db2.gz PLTJNSFBEUFWRR-UHFFFAOYSA-N 1 2 481.549 2.653 50 0 JFAALO CN1c2cc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)ccc2N2CCCC[C@@H]2C1=O ZINC000021087759 195273859 /nfs/dbraw/zinc/27/38/59/195273859.db2.gz JRPDPQWZPUWVHY-OAQYLSRUSA-N 1 2 462.550 2.709 50 0 JFAALO O=C(NCC[NH+]1CCOCC1)C1CCN(c2nc3ccccc3n2Cc2ccccc2F)CC1 ZINC000021158730 195285852 /nfs/dbraw/zinc/28/58/52/195285852.db2.gz YAUKXXRAUJMXOA-UHFFFAOYSA-N 1 2 465.573 2.889 50 0 JFAALO CCOc1ccc([C@H](CC(=O)NCC[NH+]2CCOCC2)N2Cc3ccccc3C2=O)cc1OC ZINC000021530676 195308920 /nfs/dbraw/zinc/30/89/20/195308920.db2.gz RKZJYUOVXUOVHW-QFIPXVFZSA-N 1 2 467.566 2.630 50 0 JFAALO COC(=O)C1C(C[NH+]2CCN(c3ccccc3C)CC2)=NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000057478325 195343357 /nfs/dbraw/zinc/34/33/57/195343357.db2.gz CTLBUTVIYQRDQL-QHCPKHFHSA-N 1 2 450.539 2.607 50 0 JFAALO CC(=O)Nc1ccc2c(C[N@@H+](C)CC(=O)N3c4ccccc4NC(=O)C[C@@H]3C)cc(=O)oc2c1 ZINC000057878627 195360855 /nfs/dbraw/zinc/36/08/55/195360855.db2.gz YROWDSDDZLYLFS-HNNXBMFYSA-N 1 2 462.506 2.947 50 0 JFAALO CC(=O)Nc1ccc2c(C[N@H+](C)CC(=O)N3c4ccccc4NC(=O)C[C@@H]3C)cc(=O)oc2c1 ZINC000057878627 195360858 /nfs/dbraw/zinc/36/08/58/195360858.db2.gz YROWDSDDZLYLFS-HNNXBMFYSA-N 1 2 462.506 2.947 50 0 JFAALO C[C@H]1CCCCN1C(=O)C[NH+]1CCN(c2ccc(-c3ccc4c(c3)OCCCO4)nn2)CC1 ZINC000058196060 195372814 /nfs/dbraw/zinc/37/28/14/195372814.db2.gz NTLCAXZFWJCRNU-IBGZPJMESA-N 1 2 451.571 2.828 50 0 JFAALO C[C@]1(c2ccc(Cl)c(Cl)c2)NC(=O)N(CN2CC[NH+](CC(=O)N3CCCCCC3)CC2)C1=O ZINC000095963366 129951973 /nfs/dbraw/zinc/95/19/73/129951973.db2.gz RVLRMNVCCAPABW-HSZRJFAPSA-N 1 2 496.439 2.738 50 0 JFAALO CC[C@H](C)N(C[C@H]1C[N@H+](C[C@H](O)COCc2ccco2)CCO1)C(=O)c1ccccc1OC ZINC000096281264 130027446 /nfs/dbraw/zinc/02/74/46/130027446.db2.gz BKKPHKKQQKZABK-JAXLGGSGSA-N 1 2 460.571 2.807 50 0 JFAALO CC[C@H](C)N(C[C@H]1C[N@@H+](C[C@H](O)COCc2ccco2)CCO1)C(=O)c1ccccc1OC ZINC000096281264 130027447 /nfs/dbraw/zinc/02/74/47/130027447.db2.gz BKKPHKKQQKZABK-JAXLGGSGSA-N 1 2 460.571 2.807 50 0 JFAALO O=C1C[C@@H]([NH+]2CCN(c3ccccc3)CC2)C(=O)N1c1ccc(I)cc1 ZINC000096300827 130053905 /nfs/dbraw/zinc/05/39/05/130053905.db2.gz YPCPABKZDPONKG-GOSISDBHSA-N 1 2 461.303 2.745 50 0 JFAALO CC(C)(C)NC(=O)C[N@@H+]1CCCN(CC(=O)Nc2ccccc2C(=O)c2ccccc2)CC1 ZINC000022816760 518725988 /nfs/dbraw/zinc/72/59/88/518725988.db2.gz DLOCFIGEVWJXEN-UHFFFAOYSA-N 1 2 450.583 2.779 50 0 JFAALO CC(C)(C)NC(=O)C[N@H+]1CCCN(CC(=O)Nc2ccccc2C(=O)c2ccccc2)CC1 ZINC000022816760 518726002 /nfs/dbraw/zinc/72/60/02/518726002.db2.gz DLOCFIGEVWJXEN-UHFFFAOYSA-N 1 2 450.583 2.779 50 0 JFAALO CC1=[NH+]N(Cc2ccccc2F)c2nc3c(c(=O)n(Cc4ccccc4F)c(=O)n3C)n2C1 ZINC000008704211 520890824 /nfs/dbraw/zinc/89/08/24/520890824.db2.gz LWHUGZQXXLHVLV-UHFFFAOYSA-N 1 2 450.449 2.619 50 0 JFAALO CC1CCC(NC(=O)[C@@]2(C)Cn3c4ccoc4cc3C(=O)N2CCC[NH+]2CCOCC2)CC1 ZINC000021811077 520951295 /nfs/dbraw/zinc/95/12/95/520951295.db2.gz SZCZWSITCKTMMC-ZPHNUYGRSA-N 1 2 456.587 2.866 50 0 JFAALO CCOC(=O)N1CCN(c2nc3nnnn3c3sc4c(c32)CC[N@@H+](Cc2ccccc2)C4)CC1 ZINC000020504013 520963751 /nfs/dbraw/zinc/96/37/51/520963751.db2.gz QXFABFVZKJGKDN-UHFFFAOYSA-N 1 2 478.582 2.571 50 0 JFAALO CCOC(=O)N1CCN(c2nc3nnnn3c3sc4c(c32)CC[N@H+](Cc2ccccc2)C4)CC1 ZINC000020504013 520963756 /nfs/dbraw/zinc/96/37/56/520963756.db2.gz QXFABFVZKJGKDN-UHFFFAOYSA-N 1 2 478.582 2.571 50 0 JFAALO CCOc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)NC2CCN(c3ccccc3)CC2)cc1 ZINC000012202293 520976422 /nfs/dbraw/zinc/97/64/22/520976422.db2.gz YDYUUFWQXURHPU-XMMPIXPASA-N 1 2 450.583 2.561 50 0 JFAALO CCOc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)NC2CCN(c3ccccc3)CC2)cc1 ZINC000012202293 520976429 /nfs/dbraw/zinc/97/64/29/520976429.db2.gz YDYUUFWQXURHPU-XMMPIXPASA-N 1 2 450.583 2.561 50 0 JFAALO CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)N3CCN(c4cccc[nH+]4)CC3)CC2)c1C ZINC000035484071 521377869 /nfs/dbraw/zinc/37/78/69/521377869.db2.gz UHKDIGQOFXMNHW-UHFFFAOYSA-N 1 2 481.597 2.794 50 0 JFAALO CCOC(=O)c1c(C)n(C)c2ccc(OC[C@H](O)C[NH+]3CCN(C(=O)c4ccccc4)CC3)cc21 ZINC000012421909 521397637 /nfs/dbraw/zinc/39/76/37/521397637.db2.gz RHAFBCOKWHVQFO-OAQYLSRUSA-N 1 2 479.577 2.861 50 0 JFAALO COc1cc(C)c(C[NH+]2CCN(CC(=O)Nc3ccccc3C(=O)NC3CC3)CC2)cc1OC ZINC000022799703 522192422 /nfs/dbraw/zinc/19/24/22/522192422.db2.gz FAZZQHDUNDCHCP-UHFFFAOYSA-N 1 2 466.582 2.661 50 0 JFAALO COc1cc(OC)cc([C@@H](NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c2[nH+]ccn2C)c1 ZINC000016471493 522875508 /nfs/dbraw/zinc/87/55/08/522875508.db2.gz UHGRTXLHIIMCNM-HSZRJFAPSA-N 1 2 498.605 2.744 50 0 JFAALO COc1ccc(-c2nnc(-c3ccc(C)c(S(=O)(=O)N4CC[NH+](C)CC4)c3)o2)cc1OC ZINC000064988082 523249827 /nfs/dbraw/zinc/24/98/27/523249827.db2.gz HLSIJSQMOXRHHR-UHFFFAOYSA-N 1 2 458.540 2.665 50 0 JFAALO COC(=O)[C@@H]1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CC[N@H+](Cc1cccc(Cl)c1)CC2 ZINC000014961207 523673599 /nfs/dbraw/zinc/67/35/99/523673599.db2.gz NNPWPESSHBOZRS-FQEVSTJZSA-N 1 2 487.984 2.736 50 0 JFAALO COC(=O)[C@@H]1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CC[N@@H+](Cc1cccc(Cl)c1)CC2 ZINC000014961207 523673612 /nfs/dbraw/zinc/67/36/12/523673612.db2.gz NNPWPESSHBOZRS-FQEVSTJZSA-N 1 2 487.984 2.736 50 0 JFAALO CCc1c(C(=O)OC)sc2nc(C[N@H+](CCOC)C[C@H](O)COc3ccccc3C)[nH]c(=O)c21 ZINC000036207296 523706935 /nfs/dbraw/zinc/70/69/35/523706935.db2.gz MWVSVRSDILUHRF-INIZCTEOSA-N 1 2 489.594 2.530 50 0 JFAALO CCc1c(C(=O)OC)sc2nc(C[N@@H+](CCOC)C[C@H](O)COc3ccccc3C)[nH]c(=O)c21 ZINC000036207296 523706942 /nfs/dbraw/zinc/70/69/42/523706942.db2.gz MWVSVRSDILUHRF-INIZCTEOSA-N 1 2 489.594 2.530 50 0 JFAALO COCCN(Cc1cc2ccc(OC)cc2[nH+]c1N1CCN(C(C)=O)CC1)C(=O)c1csc(C)n1 ZINC000014881823 523742184 /nfs/dbraw/zinc/74/21/84/523742184.db2.gz NXBAHSNYUTVIIJ-UHFFFAOYSA-N 1 2 497.621 2.966 50 0 JFAALO COc1ccc(C[N@H+]2CCc3c(C(=O)N(C)Cc4nccs4)c(OC)cc(=O)n3CC2)c(OC)c1 ZINC000014995478 524039129 /nfs/dbraw/zinc/03/91/29/524039129.db2.gz PZBZNHHJSNMNOW-UHFFFAOYSA-N 1 2 498.605 2.661 50 0 JFAALO COc1ccc(C[N@@H+]2CCc3c(C(=O)N(C)Cc4nccs4)c(OC)cc(=O)n3CC2)c(OC)c1 ZINC000014995478 524039132 /nfs/dbraw/zinc/03/91/32/524039132.db2.gz PZBZNHHJSNMNOW-UHFFFAOYSA-N 1 2 498.605 2.661 50 0 JFAALO Cc1ccc(C)c(CN(CC[NH+]2CCOCC2)Cc2nc(C(=O)NCCc3ccccn3)co2)c1 ZINC000036082827 524097837 /nfs/dbraw/zinc/09/78/37/524097837.db2.gz STRIUCGIPOBPCH-UHFFFAOYSA-N 1 2 477.609 2.993 50 0 JFAALO Cc1cc(C)c(Cn2c3ccccc3c3cnn(CC(=O)NCC[NH+]4CCOCC4)c(=O)c32)c(C)c1 ZINC000020415820 524274025 /nfs/dbraw/zinc/27/40/25/524274025.db2.gz NVHYVRVVMHCHQP-UHFFFAOYSA-N 1 2 487.604 2.773 50 0 JFAALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)/C=C/c3cc(OC)c4c(c3)OCCO4)CC2)c1 ZINC000030107440 524828420 /nfs/dbraw/zinc/82/84/20/524828420.db2.gz VSOZOSMUQGWUAI-QPJJXVBHSA-N 1 2 454.523 2.841 50 0 JFAALO COc1ccc(OC)c([C@H]2CCCN2C(=O)CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1 ZINC000022804223 524912513 /nfs/dbraw/zinc/91/25/13/524912513.db2.gz BKTHSUWZRWOOKR-JOCHJYFZSA-N 1 2 467.566 2.914 50 0 JFAALO COc1ccc(OC)c([C@H]2CCCN2C(=O)C[NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)c1 ZINC000022804223 524912523 /nfs/dbraw/zinc/91/25/23/524912523.db2.gz BKTHSUWZRWOOKR-JOCHJYFZSA-N 1 2 467.566 2.914 50 0 JFAALO COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1NC(=O)CSc1cc(C)ccc1C ZINC000024988147 525036165 /nfs/dbraw/zinc/03/61/65/525036165.db2.gz NCQFXWWUKVEEHS-UHFFFAOYSA-N 1 2 463.625 2.979 50 0 JFAALO COc1ccc(S[C@@H]2C[C@@H](C(=O)N[C@H]3CCS(=O)(=O)C3)[N@@H+](C3Cc4ccccc4C3)C2)cc1 ZINC000014964871 525110178 /nfs/dbraw/zinc/11/01/78/525110178.db2.gz WXBYGTKPSDPKOC-IEXUWNMDSA-N 1 2 486.659 2.701 50 0 JFAALO COc1ccc(S[C@@H]2C[C@@H](C(=O)N[C@H]3CCS(=O)(=O)C3)[N@H+](C3Cc4ccccc4C3)C2)cc1 ZINC000014964871 525110183 /nfs/dbraw/zinc/11/01/83/525110183.db2.gz WXBYGTKPSDPKOC-IEXUWNMDSA-N 1 2 486.659 2.701 50 0 JFAALO Cc1ccc(NC(=O)N2CC[NH+]([C@@H](C(=O)NCCCN3CCCC3=O)C3CCCC3)CC2)cc1 ZINC000036311019 525133886 /nfs/dbraw/zinc/13/38/86/525133886.db2.gz KBCMNUGOPQBZGI-XMMPIXPASA-N 1 2 469.630 2.832 50 0 JFAALO COc1ccc([C@@H](NC(=O)c2ccc3c(c2)C[C@H](C)N3S(C)(=O)=O)c2[nH+]ccn2C)cc1 ZINC000016476065 525199827 /nfs/dbraw/zinc/19/98/27/525199827.db2.gz PCRSMJDMNDNOQG-YCRPNKLZSA-N 1 2 454.552 2.659 50 0 JFAALO Cc1ccccc1OCc1nnc(C(=O)Nc2ccc(C(=O)NCC[NH+]3CCOCC3)cc2)s1 ZINC000033031691 525317776 /nfs/dbraw/zinc/31/77/76/525317776.db2.gz XODDWRBJOAIALW-UHFFFAOYSA-N 1 2 481.578 2.740 50 0 JFAALO COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCC[NH+]4CCOCC4)cc3N2)cc1 ZINC000012468767 525422733 /nfs/dbraw/zinc/42/27/33/525422733.db2.gz ZDAYBSLVLDJDCY-AEFFLSMTSA-N 1 2 453.465 2.614 50 0 JFAALO COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@@H]3c1c(=O)[nH]c(=O)n(-c2cccc(C(F)(F)F)c2)c1O ZINC000020519216 525483715 /nfs/dbraw/zinc/48/37/15/525483715.db2.gz DSZYIZIGSGRXKK-LJQANCHMSA-N 1 2 472.423 2.975 50 0 JFAALO COc1cccc(CNc2cc(C(=O)NCCCn3cc[nH+]c3)cc(S(=O)(=O)N(C)C)c2)c1 ZINC000014741329 526042452 /nfs/dbraw/zinc/04/24/52/526042452.db2.gz CKSKEHOSOLMFGT-UHFFFAOYSA-N 1 2 471.583 2.574 50 0 JFAALO O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000009223477 526595793 /nfs/dbraw/zinc/59/57/93/526595793.db2.gz LYVDIMLLLSBPFO-UHFFFAOYSA-N 1 2 456.612 2.928 50 0 JFAALO O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2 ZINC000011767968 526666858 /nfs/dbraw/zinc/66/68/58/526666858.db2.gz WSSBOCUXMBVTFY-UHFFFAOYSA-N 1 2 461.547 2.733 50 0 JFAALO O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2 ZINC000011767968 526666865 /nfs/dbraw/zinc/66/68/65/526666865.db2.gz WSSBOCUXMBVTFY-UHFFFAOYSA-N 1 2 461.547 2.733 50 0 JFAALO O=C(CN1CC[NH+](C/C=C/c2ccccc2)CC1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000022806315 526767201 /nfs/dbraw/zinc/76/72/01/526767201.db2.gz CIZRWHDEWPLZJJ-RMKNXTFCSA-N 1 2 468.623 2.741 50 0 JFAALO O=C(c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000009223484 526777484 /nfs/dbraw/zinc/77/74/84/526777484.db2.gz DZKYZZVHOWFJDZ-UHFFFAOYSA-N 1 2 466.519 2.574 50 0 JFAALO O=C(COc1ccc2nc3n(c(=O)c2c1)CCCCC3)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000013727053 526972976 /nfs/dbraw/zinc/97/29/76/526972976.db2.gz ZXUKSYYTMTXFDH-UHFFFAOYSA-N 1 2 462.550 2.973 50 0 JFAALO O=c1c([C@H](C[NH+]2CCOCC2)c2ccccc2Cl)nc(-c2ccccc2)nn1CN1CCOCC1 ZINC000020432207 527453253 /nfs/dbraw/zinc/45/32/53/527453253.db2.gz YFKWTUGRUIVHBF-JOCHJYFZSA-N 1 2 496.011 2.713 50 0 JFAALO O=c1c([C@@H](C[NH+]2CCOCC2)c2ccccc2Cl)nc(-c2ccccc2)nn1CN1CCOCC1 ZINC000020432209 527453328 /nfs/dbraw/zinc/45/33/28/527453328.db2.gz YFKWTUGRUIVHBF-QFIPXVFZSA-N 1 2 496.011 2.713 50 0 JFAALO Cn1ncc2c3ccccc3n(CCCC(=O)NCC[NH+]3CCN(c4ccccc4F)CC3)c2c1=O ZINC000035397017 527590146 /nfs/dbraw/zinc/59/01/46/527590146.db2.gz ZMYUJELYTKQAAH-UHFFFAOYSA-N 1 2 490.583 2.746 50 0 JFAALO CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2[nH+]cnc3c2cnn3-c2ccccc2)cc1 ZINC000001346268 553955297 /nfs/dbraw/zinc/95/52/97/553955297.db2.gz RCGHLABNCGEVEE-UHFFFAOYSA-N 1 2 468.564 2.797 50 0 JFAALO O=C(CSc1nnc(C[NH+]2CCCC2)n1-c1ccccc1)NC[C@@H]1COc2ccccc2O1 ZINC000008745480 554648755 /nfs/dbraw/zinc/64/87/55/554648755.db2.gz ZWGDNJDBLLDMAK-LJQANCHMSA-N 1 2 465.579 2.911 50 0 JFAALO CCn1c(=O)c(C(=O)C[N@@H+]2CCC[C@H]2c2cc(OC)ccc2OC)c(N)n(Cc2ccccc2)c1=O ZINC000008754912 554656584 /nfs/dbraw/zinc/65/65/84/554656584.db2.gz QVYHKIIEVKIMRL-NRFANRHFSA-N 1 2 492.576 2.697 50 0 JFAALO CCn1c(=O)c(C(=O)C[N@H+]2CCC[C@H]2c2cc(OC)ccc2OC)c(N)n(Cc2ccccc2)c1=O ZINC000008754912 554656587 /nfs/dbraw/zinc/65/65/87/554656587.db2.gz QVYHKIIEVKIMRL-NRFANRHFSA-N 1 2 492.576 2.697 50 0 JFAALO COc1ccc(C(C)=O)cc1CS(=O)(=O)CC(=O)N[C@@H](C)c1ccc(-n2cc[nH+]c2)cc1 ZINC000008826055 554715204 /nfs/dbraw/zinc/71/52/04/554715204.db2.gz NEUYOWKBZNVBMQ-INIZCTEOSA-N 1 2 455.536 2.876 50 0 JFAALO O=c1[nH]c(=O)n(-c2ccc(Br)cc2)c(O)c1[C@@H]1[NH2+]CCc2c3ccccc3[nH]c21 ZINC000008917882 554813535 /nfs/dbraw/zinc/81/35/35/554813535.db2.gz HHUBOOFATUNFFZ-SFHVURJKSA-N 1 2 453.296 2.710 50 0 biogenic JFAALO CC[C@H](c1nnc(SCC(=O)N2CC(=O)NC(=O)C23CCCCC3)n1Cc1ccccc1)[NH+](C)C ZINC000008924173 554821377 /nfs/dbraw/zinc/82/13/77/554821377.db2.gz TUPKZTTXJABMNV-LJQANCHMSA-N 1 2 498.653 2.619 50 0 JFAALO O=c1c(Cl)c(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cnn1-c1nc2ccccc2[nH]1 ZINC000008973077 554844234 /nfs/dbraw/zinc/84/42/34/554844234.db2.gz WUSKNQFPTJWRBS-UHFFFAOYSA-N 1 2 464.913 2.813 50 0 JFAALO COc1ccc(NC(=O)C[NH+]2CCC(C(=O)Nc3cc(NC(C)=O)ccc3OC)CC2)c(OC)c1 ZINC000009071275 554886274 /nfs/dbraw/zinc/88/62/74/554886274.db2.gz KJFPIQWARRPBQS-UHFFFAOYSA-N 1 2 484.553 2.960 50 0 JFAALO Cc1ccn2c(=O)cc(C[NH+]3CCN(c4cnn(-c5ccccc5)c(=O)c4Cl)CC3)nc2c1 ZINC000009076629 554888122 /nfs/dbraw/zinc/88/81/22/554888122.db2.gz KNBIKJGLGPAAIV-UHFFFAOYSA-N 1 2 462.941 2.524 50 0 JFAALO O=S(=O)(c1ccc(S(=O)(=O)N2CCC[N@@H+](Cc3ccc(F)cc3)CC2)cc1)N1CCCC1 ZINC000009114389 554901313 /nfs/dbraw/zinc/90/13/13/554901313.db2.gz JAJHMYZJAQIYEZ-UHFFFAOYSA-N 1 2 481.615 2.507 50 0 JFAALO O=S(=O)(c1ccc(S(=O)(=O)N2CCC[N@H+](Cc3ccc(F)cc3)CC2)cc1)N1CCCC1 ZINC000009114389 554901315 /nfs/dbraw/zinc/90/13/15/554901315.db2.gz JAJHMYZJAQIYEZ-UHFFFAOYSA-N 1 2 481.615 2.507 50 0 JFAALO CCn1cc(S(=O)(=O)c2ccc(OC)cc2)c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21 ZINC000009119292 554909879 /nfs/dbraw/zinc/90/98/79/554909879.db2.gz NXIZWUWSYCAWEU-UHFFFAOYSA-N 1 2 459.543 2.754 50 0 JFAALO CCn1c2ccc(S(=O)(=O)N3CCOCC3)cc2nc1C[N@@H+]1CCC[C@@H]1c1cccn1C ZINC000009198348 554969651 /nfs/dbraw/zinc/96/96/51/554969651.db2.gz OFPZIBMYDLGLGP-JOCHJYFZSA-N 1 2 457.600 2.753 50 0 JFAALO CCn1c2ccc(S(=O)(=O)N3CCOCC3)cc2nc1C[N@H+]1CCC[C@@H]1c1cccn1C ZINC000009198348 554969652 /nfs/dbraw/zinc/96/96/52/554969652.db2.gz OFPZIBMYDLGLGP-JOCHJYFZSA-N 1 2 457.600 2.753 50 0 JFAALO Cc1ccc(S(=O)(=O)N2CCC[N@@H+]([C@@H](C)C(=O)Nc3ccc(N4CCOCC4)cc3)CC2)cc1 ZINC000009206153 554975409 /nfs/dbraw/zinc/97/54/09/554975409.db2.gz NNRKLGGQBJHDDW-NRFANRHFSA-N 1 2 486.638 2.555 50 0 JFAALO Cc1ccc(S(=O)(=O)N2CCC[N@H+]([C@@H](C)C(=O)Nc3ccc(N4CCOCC4)cc3)CC2)cc1 ZINC000009206153 554975412 /nfs/dbraw/zinc/97/54/12/554975412.db2.gz NNRKLGGQBJHDDW-NRFANRHFSA-N 1 2 486.638 2.555 50 0 JFAALO O=C(C[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1)Nc1cc(Cl)ccc1-n1cncn1 ZINC000009253551 555028880 /nfs/dbraw/zinc/02/88/80/555028880.db2.gz HWVPEKOVJIFFCB-UHFFFAOYSA-N 1 2 451.918 2.839 50 0 JFAALO O=C(c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl)N1CCN(c2cccc[nH+]2)CC1 ZINC000009253613 555029121 /nfs/dbraw/zinc/02/91/21/555029121.db2.gz JRKUJJWPKYXVIP-UHFFFAOYSA-N 1 2 455.367 2.792 50 0 JFAALO C[C@H]1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)OCc4ccccn4)cn1c32 ZINC000009285800 555060136 /nfs/dbraw/zinc/06/01/36/555060136.db2.gz KOXSDLXDBHYENW-HNNXBMFYSA-N 1 2 452.486 2.598 50 0 JFAALO CCOC(=O)N1CCN(C(=O)c2cn(C3CC3)c3cc(N4CC[NH+](CC)CC4)c(F)cc3c2=O)CC1 ZINC000009422996 555187962 /nfs/dbraw/zinc/18/79/62/555187962.db2.gz ZGWPCCKRRBKVDQ-UHFFFAOYSA-N 1 2 499.587 2.532 50 0 JFAALO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(Cl)c3)CC2)=[NH+][C@@H]1c1ccccc1OC ZINC000009422815 555187979 /nfs/dbraw/zinc/18/79/79/555187979.db2.gz RXKKMOWJCICBBT-LEWJYISDSA-N 1 2 470.957 2.877 50 0 JFAALO NC(=O)c1ccsc1NC(=O)CSc1nnc(C[NH+]2CCCC2)n1Cc1ccccc1 ZINC000009465545 555240076 /nfs/dbraw/zinc/24/00/76/555240076.db2.gz BIASRSDLZGAMDK-UHFFFAOYSA-N 1 2 456.597 2.813 50 0 JFAALO Cc1cc(N2CCN(C(=O)CN3C(=O)N[C@@]4(C[C@@H](C)CC(C)(C)C4)C3=O)CC2)nc(C(C)C)[nH+]1 ZINC000009498152 555282501 /nfs/dbraw/zinc/28/25/01/555282501.db2.gz IYOYMHDGMKTOPX-SSOJOUAXSA-N 1 2 470.618 2.694 50 0 JFAALO COc1ccc([C@H](CNC(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)[NH+]2CCCC2)cc1 ZINC000009498195 555282732 /nfs/dbraw/zinc/28/27/32/555282732.db2.gz IBYZOSDPELKETG-VXKWHMMOSA-N 1 2 482.606 2.562 50 0 JFAALO COc1ccc([C@@H](CNC(=O)[C@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)[NH+]2CCCC2)cc1 ZINC000009498199 555282739 /nfs/dbraw/zinc/28/27/39/555282739.db2.gz IBYZOSDPELKETG-FGZHOGPDSA-N 1 2 482.606 2.562 50 0 JFAALO COc1ccc(C(=O)N[C@H](C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C(C)C)cc1 ZINC000013164415 555364813 /nfs/dbraw/zinc/36/48/13/555364813.db2.gz AZJMHVNQQHDZPR-QHCPKHFHSA-N 1 2 453.539 2.523 50 0 JFAALO Cc1ccc(NC(=O)C[N@@H+](Cc2cccs2)C[C@H]2CCCO2)cc1S(=O)(=O)N1CCOCC1 ZINC000009585104 555394481 /nfs/dbraw/zinc/39/44/81/555394481.db2.gz ICCCKBWYEGFJPH-HXUWFJFHSA-N 1 2 493.651 2.697 50 0 JFAALO Cc1ccc(NC(=O)C[N@H+](Cc2cccs2)C[C@H]2CCCO2)cc1S(=O)(=O)N1CCOCC1 ZINC000009585104 555394487 /nfs/dbraw/zinc/39/44/87/555394487.db2.gz ICCCKBWYEGFJPH-HXUWFJFHSA-N 1 2 493.651 2.697 50 0 JFAALO C[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009711903 555434693 /nfs/dbraw/zinc/43/46/93/555434693.db2.gz ORCCYYCUNSETRK-MRXNPFEDSA-N 1 2 458.515 2.523 50 0 JFAALO NS(=O)(=O)c1ccc(CCNC(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccs2)cc1 ZINC000009711981 555434953 /nfs/dbraw/zinc/43/49/53/555434953.db2.gz ZUTFJQZHCKCOAO-OAQYLSRUSA-N 1 2 461.634 2.763 50 0 JFAALO NS(=O)(=O)c1ccc(CCNC(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccs2)cc1 ZINC000009711981 555434955 /nfs/dbraw/zinc/43/49/55/555434955.db2.gz ZUTFJQZHCKCOAO-OAQYLSRUSA-N 1 2 461.634 2.763 50 0 JFAALO COc1ccc(-c2nnc(SCC(=O)N3CCN(c4cccc[nH+]4)CC3)n2C[C@@H]2CCCO2)cc1 ZINC000009778420 555497412 /nfs/dbraw/zinc/49/74/12/555497412.db2.gz NRFUKWHPQLVCIF-NRFANRHFSA-N 1 2 494.621 2.969 50 0 JFAALO C[NH+]1CCN(C(=O)CSc2nnc(CNC(=O)c3ccc(Cl)cc3)n2-c2ccccc2)CC1 ZINC000019852340 555511473 /nfs/dbraw/zinc/51/14/73/555511473.db2.gz GODRBLIMVGZQRT-UHFFFAOYSA-N 1 2 485.013 2.717 50 0 JFAALO C[C@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)N2CC[NH+](C)CC2)n1-c1ccccc1 ZINC000019852399 555511513 /nfs/dbraw/zinc/51/15/13/555511513.db2.gz NSCHAQQNPQSODJ-KRWDZBQOSA-N 1 2 482.585 2.764 50 0 JFAALO O=C(CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1)NCC[NH+]1CCOCC1 ZINC000019894382 555532178 /nfs/dbraw/zinc/53/21/78/555532178.db2.gz RAAUWCVIDLFWTR-UHFFFAOYSA-N 1 2 484.500 2.822 50 0 JFAALO COCC[NH+]1CCN(C(=O)c2cnn(-c3nccc(-c4ccccc4OC)n3)c2C2CC2)CC1 ZINC000019940017 555558217 /nfs/dbraw/zinc/55/82/17/555558217.db2.gz GHAZDRSQKKVYEJ-UHFFFAOYSA-N 1 2 462.554 2.620 50 0 JFAALO CCCNS(=O)(=O)c1ccc(OCC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)c(C)c1 ZINC000019943757 555562007 /nfs/dbraw/zinc/56/20/07/555562007.db2.gz RXIQAVRGXZUPQG-JXMROGBWSA-N 1 2 471.623 2.920 50 0 JFAALO O=C1CCCN1C[C@H](C[NH+]1CCOCC1)Sc1nc2ccccc2c(=O)n1-c1ccccc1 ZINC000020023403 555601471 /nfs/dbraw/zinc/60/14/71/555601471.db2.gz VDUHPBPDDRUJRO-FQEVSTJZSA-N 1 2 464.591 2.801 50 0 JFAALO CCOC(=O)C1=C(CN2CC[NH+](Cc3cn(CC)nc3C)CC2)N(CC)C(=O)N[C@@H]1c1ccccc1 ZINC000020045882 555616584 /nfs/dbraw/zinc/61/65/84/555616584.db2.gz UDFNUOZJUZCKJM-RUZDIDTESA-N 1 2 494.640 2.933 50 0 JFAALO Cc1ccc(N(CC(=O)NCC[NH+]2CCOCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1C ZINC000013847202 555633978 /nfs/dbraw/zinc/63/39/78/555633978.db2.gz GJUTXBIAHHEADG-UHFFFAOYSA-N 1 2 466.003 2.601 50 0 JFAALO Cc1cccc(N(CCCC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)S(C)(=O)=O)c1 ZINC000013856252 555634491 /nfs/dbraw/zinc/63/44/91/555634491.db2.gz SKCGWAGUYPCBCQ-UHFFFAOYSA-N 1 2 473.595 2.614 50 0 JFAALO COc1ccc(S(=O)(=O)CC(=O)N(CC[NH+](C)C)c2nc3c(cccc3F)s2)cc1 ZINC000010219252 555652301 /nfs/dbraw/zinc/65/23/01/555652301.db2.gz DGJJNMZIQGUQPJ-UHFFFAOYSA-N 1 2 451.545 2.813 50 0 JFAALO Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@@H](C)c1ccc(-n2cc[nH+]c2)cc1 ZINC000014067666 555676567 /nfs/dbraw/zinc/67/65/67/555676567.db2.gz MBRIYNXYCAKEBV-SFHVURJKSA-N 1 2 454.552 2.693 50 0 JFAALO COc1cc(=O)n2c(c1C(=O)N(C)Cc1cscn1)CC[N@@H+](Cc1c(F)cccc1F)CC2 ZINC000020206708 555697563 /nfs/dbraw/zinc/69/75/63/555697563.db2.gz IQJRVNAQKCYRFM-UHFFFAOYSA-N 1 2 474.533 2.922 50 0 JFAALO COc1cc(=O)n2c(c1C(=O)N(C)Cc1cscn1)CC[N@H+](Cc1c(F)cccc1F)CC2 ZINC000020206708 555697565 /nfs/dbraw/zinc/69/75/65/555697565.db2.gz IQJRVNAQKCYRFM-UHFFFAOYSA-N 1 2 474.533 2.922 50 0 JFAALO CCc1ccc(NS(=O)(=O)c2ccc3ncc(C(=O)N4CC[NH+](CC)CC4)c(O)c3c2)cc1 ZINC000020211874 555704443 /nfs/dbraw/zinc/70/44/43/555704443.db2.gz PZCPPTPSICLRNL-UHFFFAOYSA-N 1 2 468.579 2.669 50 0 JFAALO CCc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N4CC[NH+](CC)CC4)c(=O)c3c2)cc1 ZINC000020211874 555704451 /nfs/dbraw/zinc/70/44/51/555704451.db2.gz PZCPPTPSICLRNL-UHFFFAOYSA-N 1 2 468.579 2.669 50 0 JFAALO CC(C)c1ccc(NS(=O)(=O)c2ccc3ncc(C(=O)N4CC[NH+](C)CC4)c(O)c3c2)cc1 ZINC000020211976 555704920 /nfs/dbraw/zinc/70/49/20/555704920.db2.gz AJLQBJXTQKFDJN-UHFFFAOYSA-N 1 2 468.579 2.840 50 0 JFAALO CCc1ccc2oc(=O)cc(C[NH+]3CCN(CC(=O)NCc4ccc5c(c4)OCO5)CC3)c2c1 ZINC000020213095 555707238 /nfs/dbraw/zinc/70/72/38/555707238.db2.gz JKXNXRIYSZORCP-UHFFFAOYSA-N 1 2 463.534 2.518 50 0 JFAALO CCOC(=O)c1c2c(sc1NC(=O)CSc1nnnn1C)C[N@@H+](Cc1ccccc1)CC2 ZINC000014162759 555716801 /nfs/dbraw/zinc/71/68/01/555716801.db2.gz NGMMYNFLTPYULM-UHFFFAOYSA-N 1 2 472.596 2.737 50 0 JFAALO CCOC(=O)c1c2c(sc1NC(=O)CSc1nnnn1C)C[N@H+](Cc1ccccc1)CC2 ZINC000014162759 555716804 /nfs/dbraw/zinc/71/68/04/555716804.db2.gz NGMMYNFLTPYULM-UHFFFAOYSA-N 1 2 472.596 2.737 50 0 JFAALO COCc1c(C(=O)NCCC[NH+]2CCOCC2)c(=O)cc(C)n1CCc1ccccc1Cl ZINC000020232744 555723354 /nfs/dbraw/zinc/72/33/54/555723354.db2.gz QUQMYVFAOTWUSE-UHFFFAOYSA-N 1 2 461.990 2.651 50 0 JFAALO C[C@H](OC[C@H](O)C[NH+]1CCN(S(=O)(=O)c2cccc(F)c2)CC1)c1ccc(Cl)cc1 ZINC000014200869 555732486 /nfs/dbraw/zinc/73/24/86/555732486.db2.gz ZDYHUAWDWKAAFB-OXJNMPFZSA-N 1 2 456.967 2.924 50 0 JFAALO C[C@@H](NC(=O)C(=O)NCc1ccccn1)[C@@H](c1cccs1)[NH+]1CCN(c2ccccc2F)CC1 ZINC000020288806 555758712 /nfs/dbraw/zinc/75/87/12/555758712.db2.gz BXZNCFYQWVEDSH-JPYJTQIMSA-N 1 2 481.597 2.967 50 0 JFAALO COc1ccccc1N1CC[NH+]([C@H](c2cccs2)[C@@H](C)NC(=O)C(=O)NCc2ccccn2)CC1 ZINC000020289677 555760868 /nfs/dbraw/zinc/76/08/68/555760868.db2.gz ZSTPMAMHMYXJSZ-DVECYGJZSA-N 1 2 493.633 2.836 50 0 JFAALO COc1ccccc1N1CC[NH+]([C@H](c2cccs2)[C@H](C)NC(=O)C(=O)NCc2ccccn2)CC1 ZINC000020289685 555761318 /nfs/dbraw/zinc/76/13/18/555761318.db2.gz ZSTPMAMHMYXJSZ-CYFREDJKSA-N 1 2 493.633 2.836 50 0 JFAALO C[C@@H](c1nnc(SCC(=O)N[C@]2(C)CCS(=O)(=O)C2)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000011415969 555778770 /nfs/dbraw/zinc/77/87/70/555778770.db2.gz NMOUMXCFQGUDDN-KSFYIVLOSA-N 1 2 495.646 2.739 50 0 JFAALO O=C(Nc1nc2c(s1)C(=O)C[C@@H](C(=O)NCC1([NH+]3CCOCC3)CCCC1)C2)c1cccs1 ZINC000020351746 555780070 /nfs/dbraw/zinc/78/00/70/555780070.db2.gz PKXDLVYPIPZEJM-HNNXBMFYSA-N 1 2 488.635 2.963 50 0 JFAALO C[C@@H]1c2nc3ccccc3n2[C@@H](CC(=O)NCC[NH+]2CCOCC2)C(=O)N1Cc1ccccc1 ZINC000020355551 555784007 /nfs/dbraw/zinc/78/40/07/555784007.db2.gz OEIBLKABEXOWEL-XXBNENTESA-N 1 2 461.566 2.519 50 0 JFAALO CSc1ccc(CN(C)C(=O)C[N@@H+]2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 ZINC000011498090 555784453 /nfs/dbraw/zinc/78/44/53/555784453.db2.gz AKXCBROMFLEDIY-UHFFFAOYSA-N 1 2 465.616 2.903 50 0 JFAALO CSc1ccc(CN(C)C(=O)C[N@H+]2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 ZINC000011498090 555784456 /nfs/dbraw/zinc/78/44/56/555784456.db2.gz AKXCBROMFLEDIY-UHFFFAOYSA-N 1 2 465.616 2.903 50 0 JFAALO Cn1cc(S(=O)(=O)N2CC[NH+](Cc3c4ccccc4[nH]c3-c3ccccc3)CC2)cc1C(N)=O ZINC000014282522 555791263 /nfs/dbraw/zinc/79/12/63/555791263.db2.gz GQLOLKACVIMSFA-UHFFFAOYSA-N 1 2 477.590 2.779 50 0 JFAALO O=C(NCCn1ncc2c1nc[nH+]c2N1CCN(c2ncccn2)CC1)c1ccc2ccccc2c1 ZINC000011666011 555795663 /nfs/dbraw/zinc/79/56/63/555795663.db2.gz PNOWLBSGIGBJMP-UHFFFAOYSA-N 1 2 479.548 2.526 50 0 JFAALO Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)NCCCn3cc[nH+]c3)c12 ZINC000011696112 555803284 /nfs/dbraw/zinc/80/32/84/555803284.db2.gz IGCXWOMJSPJOQU-IBGZPJMESA-N 1 2 478.578 2.783 50 0 JFAALO CN(c1ccnc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c1)S(=O)(=O)c1ccccc1 ZINC000020532778 555803594 /nfs/dbraw/zinc/80/35/94/555803594.db2.gz HQAVNABAMNEPKR-UHFFFAOYSA-N 1 2 450.564 2.865 50 0 JFAALO CCn1cc(C[N@@H+]2CCc3c(c(C(=O)N4CCC[C@H](O)C4)nn3Cc3cccc(OC)c3)C2)c(C)n1 ZINC000014536879 555826050 /nfs/dbraw/zinc/82/60/50/555826050.db2.gz OKNLOUQDPXACEI-QFIPXVFZSA-N 1 2 492.624 2.620 50 0 JFAALO CCn1cc(C[N@H+]2CCc3c(c(C(=O)N4CCC[C@H](O)C4)nn3Cc3cccc(OC)c3)C2)c(C)n1 ZINC000014536879 555826052 /nfs/dbraw/zinc/82/60/52/555826052.db2.gz OKNLOUQDPXACEI-QFIPXVFZSA-N 1 2 492.624 2.620 50 0 JFAALO COc1cc(=O)n2c(c1C(=O)N(C)Cc1nccs1)CC[N@@H+](Cc1ccc(F)c(F)c1)CC2 ZINC000020599152 555840916 /nfs/dbraw/zinc/84/09/16/555840916.db2.gz JZKOZFSZQJSXSR-UHFFFAOYSA-N 1 2 474.533 2.922 50 0 JFAALO COc1cc(=O)n2c(c1C(=O)N(C)Cc1nccs1)CC[N@H+](Cc1ccc(F)c(F)c1)CC2 ZINC000020599152 555840918 /nfs/dbraw/zinc/84/09/18/555840918.db2.gz JZKOZFSZQJSXSR-UHFFFAOYSA-N 1 2 474.533 2.922 50 0 JFAALO O=C(CCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3)N1CC[NH+](Cc2ccccc2)CC1 ZINC000020644462 555846141 /nfs/dbraw/zinc/84/61/41/555846141.db2.gz JUXQBROKSAYXMO-UHFFFAOYSA-N 1 2 452.536 2.522 50 0 JFAALO CC[N@@H+]1CCC[C@H]1CNC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc(OC)cc1)c2=O ZINC000020847637 555848082 /nfs/dbraw/zinc/84/80/82/555848082.db2.gz KJEGWIRKXQLVDT-SFHVURJKSA-N 1 2 452.580 2.956 50 0 JFAALO CC[N@H+]1CCC[C@H]1CNC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc(OC)cc1)c2=O ZINC000020847637 555848085 /nfs/dbraw/zinc/84/80/85/555848085.db2.gz KJEGWIRKXQLVDT-SFHVURJKSA-N 1 2 452.580 2.956 50 0 JFAALO CC[N@@H+]1CCC[C@@H]1CNC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc(OC)cc1)c2=O ZINC000020847634 555848155 /nfs/dbraw/zinc/84/81/55/555848155.db2.gz KJEGWIRKXQLVDT-GOSISDBHSA-N 1 2 452.580 2.956 50 0 JFAALO CC[N@H+]1CCC[C@@H]1CNC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc(OC)cc1)c2=O ZINC000020847634 555848158 /nfs/dbraw/zinc/84/81/58/555848158.db2.gz KJEGWIRKXQLVDT-GOSISDBHSA-N 1 2 452.580 2.956 50 0 JFAALO CC[NH+](CC)c1ccc(NS(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2OC)c(C)c1 ZINC000011906427 555854177 /nfs/dbraw/zinc/85/41/77/555854177.db2.gz IKTCXGNMHGWDTM-UHFFFAOYSA-N 1 2 481.596 2.717 50 0 JFAALO COCc1c(C(=O)NCC(C)(C)[NH+]2CCOCC2)cnn1-c1ncc2c(n1)-c1ccccc1CCC2 ZINC000015071346 555870478 /nfs/dbraw/zinc/87/04/78/555870478.db2.gz IQTGOOQLIHTVCI-UHFFFAOYSA-N 1 2 490.608 2.805 50 0 JFAALO Cn1c(CCNC(=O)C2(c3ccccc3)CCCCC2)nnc1SCC[NH+]1CCOCC1 ZINC000015072670 555871697 /nfs/dbraw/zinc/87/16/97/555871697.db2.gz MUGPSZIZZVVKAX-UHFFFAOYSA-N 1 2 457.644 2.800 50 0 JFAALO CC[C@H](C)N(C(=O)CSc1[nH+]cnc2c1cnn2-c1ccccc1)[C@@H]1CCS(=O)(=O)C1 ZINC000015088360 555875404 /nfs/dbraw/zinc/87/54/04/555875404.db2.gz WENGYJNRNYKKRW-DOTOQJQBSA-N 1 2 459.597 2.722 50 0 JFAALO Cc1nc(SCC(=O)NC[C@H]2C[N@H+](Cc3ccccc3)CCO2)n(C[C@@H]2CCCO2)c1C ZINC000022131529 555880133 /nfs/dbraw/zinc/88/01/33/555880133.db2.gz POFLUMKCNNAFNA-VXKWHMMOSA-N 1 2 458.628 2.788 50 0 JFAALO Cc1nc(SCC(=O)NC[C@H]2C[N@@H+](Cc3ccccc3)CCO2)n(C[C@@H]2CCCO2)c1C ZINC000022131529 555880135 /nfs/dbraw/zinc/88/01/35/555880135.db2.gz POFLUMKCNNAFNA-VXKWHMMOSA-N 1 2 458.628 2.788 50 0 JFAALO Cc1ccc(-n2nnnc2SCC(=O)N2CC[NH+](CCOc3ccccc3)CC2)c(C)c1 ZINC000022135253 555880794 /nfs/dbraw/zinc/88/07/94/555880794.db2.gz QXCUJTYTUJMCPG-UHFFFAOYSA-N 1 2 452.584 2.594 50 0 JFAALO COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000015378692 555901586 /nfs/dbraw/zinc/90/15/86/555901586.db2.gz XUTIRZQSHNXYJE-QFIPXVFZSA-N 1 2 454.958 2.844 50 0 JFAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)NCc4ccccc4)cc1)[N@H+](C)CC3)OCO2 ZINC000015414707 555906133 /nfs/dbraw/zinc/90/61/33/555906133.db2.gz ZBVDBPVSAOZKEQ-HSZRJFAPSA-N 1 2 498.543 2.907 50 0 biogenic JFAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)NCc4ccccc4)cc1)[N@@H+](C)CC3)OCO2 ZINC000015414707 555906136 /nfs/dbraw/zinc/90/61/36/555906136.db2.gz ZBVDBPVSAOZKEQ-HSZRJFAPSA-N 1 2 498.543 2.907 50 0 biogenic JFAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1cccc(NC(=O)c4ccco4)c1)[N@H+](C)CC3)OCO2 ZINC000015415575 555907686 /nfs/dbraw/zinc/90/76/86/555907686.db2.gz SRXYEVCDWDFAFF-FQEVSTJZSA-N 1 2 474.477 2.822 50 0 biogenic JFAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1cccc(NC(=O)c4ccco4)c1)[N@@H+](C)CC3)OCO2 ZINC000015415575 555907690 /nfs/dbraw/zinc/90/76/90/555907690.db2.gz SRXYEVCDWDFAFF-FQEVSTJZSA-N 1 2 474.477 2.822 50 0 biogenic JFAALO C[C@H]1C[C@H](C)CN(C(=O)CSc2nc3ccccc3c(=O)n2CCC[NH+]2CCOCC2)C1 ZINC000022374344 555927524 /nfs/dbraw/zinc/92/75/24/555927524.db2.gz NMLDXFGUJWXCAY-OALUTQOASA-N 1 2 458.628 2.715 50 0 JFAALO O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)N1CC[NH+](CCO)CC1 ZINC000015671153 555927773 /nfs/dbraw/zinc/92/77/73/555927773.db2.gz BFCQWOKLYNQDNP-UHFFFAOYSA-N 1 2 457.987 2.816 50 0 JFAALO O=C(CSc1nc(=O)n(CC[NH+]2CCOCC2)c2c1CCC2)Nc1ccccc1C(F)(F)F ZINC000022908824 555965712 /nfs/dbraw/zinc/96/57/12/555965712.db2.gz NAVIFKWHTHKFRB-UHFFFAOYSA-N 1 2 482.528 2.814 50 0 JFAALO O=C(CSc1nc(=O)n(CC[NH+]2CCOCC2)c2c1CCCC2)Nc1nc2ccccc2s1 ZINC000022909144 555966910 /nfs/dbraw/zinc/96/69/10/555966910.db2.gz ARSCAJZXJOIGFY-UHFFFAOYSA-N 1 2 485.635 2.795 50 0 JFAALO COc1ccc(OC)c([C@H]2CCCN2C(=O)C[NH+]2CCN(CC(=O)Nc3ccc(F)cc3)CC2)c1 ZINC000022926510 555977840 /nfs/dbraw/zinc/97/78/40/555977840.db2.gz MOODGISWMVQHGM-HSZRJFAPSA-N 1 2 484.572 2.763 50 0 JFAALO Cc1nn(-c2ccc(N3CCCC3)nn2)c(C)c1CCC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000015734395 555979841 /nfs/dbraw/zinc/97/98/41/555979841.db2.gz PLGAUOPLGJPHQT-UHFFFAOYSA-N 1 2 460.586 2.556 50 0 JFAALO Cc1ccc(NC(=O)[C@@H](C)N2CC[NH+](CC(=O)N3CCCCC3)CC2)c(Br)c1 ZINC000022930488 555983830 /nfs/dbraw/zinc/98/38/30/555983830.db2.gz ZKIVPMYDUQVWCZ-QGZVFWFLSA-N 1 2 451.409 2.715 50 0 JFAALO CC(C)[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)NCc1ccc(-n2cc[nH+]c2)nc1 ZINC000012530102 555999987 /nfs/dbraw/zinc/99/99/87/555999987.db2.gz GLOKHPBYWCDIAJ-IBGZPJMESA-N 1 2 492.399 2.649 50 0 JFAALO COc1ccc(NC(=O)C(=O)NC[C@@H](c2cccc3ccccc32)[NH+]2CCOCC2)c(OC)c1 ZINC000023107639 556008441 /nfs/dbraw/zinc/00/84/41/556008441.db2.gz KHHVGASDFGGZIJ-QHCPKHFHSA-N 1 2 463.534 2.985 50 0 JFAALO Cc1ccc2nc(NC(=O)CSc3nc(=O)n(CC[NH+]4CCOCC4)c4c3CCC4)sc2c1 ZINC000015823708 556012393 /nfs/dbraw/zinc/01/23/93/556012393.db2.gz VLSQHJQCGMXATP-UHFFFAOYSA-N 1 2 485.635 2.713 50 0 JFAALO COc1cc(=O)n2c(c1C(=O)NCc1ccsc1)CC[N@@H+](Cc1cccc3c1OCO3)CC2 ZINC000023129501 556018857 /nfs/dbraw/zinc/01/88/57/556018857.db2.gz XRQFOFFVRXZYMN-UHFFFAOYSA-N 1 2 467.547 2.635 50 0 JFAALO COc1cc(=O)n2c(c1C(=O)NCc1ccsc1)CC[N@H+](Cc1cccc3c1OCO3)CC2 ZINC000023129501 556018860 /nfs/dbraw/zinc/01/88/60/556018860.db2.gz XRQFOFFVRXZYMN-UHFFFAOYSA-N 1 2 467.547 2.635 50 0 JFAALO NC(=O)c1c(NC(=O)CN2C(=O)c3ccccc3C2=O)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000023153834 556024812 /nfs/dbraw/zinc/02/48/12/556024812.db2.gz CATFPDDPACOCRH-UHFFFAOYSA-N 1 2 474.542 2.640 50 0 JFAALO NC(=O)c1c(NC(=O)CN2C(=O)c3ccccc3C2=O)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000023153834 556024816 /nfs/dbraw/zinc/02/48/16/556024816.db2.gz CATFPDDPACOCRH-UHFFFAOYSA-N 1 2 474.542 2.640 50 0 JFAALO O=C(CN1CC[NH+](Cc2ccc3c(c2)CCO3)CC1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 ZINC000023247923 556034080 /nfs/dbraw/zinc/03/40/80/556034080.db2.gz RKFSUNPNQBSMQH-QHCPKHFHSA-N 1 2 463.578 2.874 50 0 JFAALO O=C(C[NH+]1CCN(Cc2ccc3c(c2)CCO3)CC1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 ZINC000023247923 556034082 /nfs/dbraw/zinc/03/40/82/556034082.db2.gz RKFSUNPNQBSMQH-QHCPKHFHSA-N 1 2 463.578 2.874 50 0 JFAALO COc1ccc(N(Cc2cccs2)C(=O)CN2CC[NH+](CC(=O)NC(C)(C)C)CC2)cc1 ZINC000023248690 556034357 /nfs/dbraw/zinc/03/43/57/556034357.db2.gz NTCSUXKQOLVMQU-UHFFFAOYSA-N 1 2 458.628 2.822 50 0 JFAALO CCOC(=O)c1ccc(S(=O)(=O)N2CC[NH+](C[C@H](O)COc3cccc4ccccc43)CC2)cc1 ZINC000012553017 556036650 /nfs/dbraw/zinc/03/66/50/556036650.db2.gz UJTKQPNZBDNLFZ-QFIPXVFZSA-N 1 2 498.601 2.763 50 0 JFAALO CC(=O)N[C@H](CC(C)C)C(=O)N1CC[NH+](Cc2ccc(-c3noc(-c4cccnc4)n3)cc2)CC1 ZINC000023334365 556044064 /nfs/dbraw/zinc/04/40/64/556044064.db2.gz KBJBKXYEDQTJQP-HSZRJFAPSA-N 1 2 476.581 2.994 50 0 JFAALO Cc1nonc1CN(C)C(=O)COc1ccc(-c2ccc(F)cc2)cc1C[NH+]1CCN(C)CC1 ZINC000023362903 556049684 /nfs/dbraw/zinc/04/96/84/556049684.db2.gz XCVJVAXGILVYJW-UHFFFAOYSA-N 1 2 467.545 2.969 50 0 JFAALO Cn1cc[nH+]c1[C@H](NC(=O)c1ccc(CCNS(C)(=O)=O)s1)c1ccc(Cl)cc1 ZINC000012559653 556050312 /nfs/dbraw/zinc/05/03/12/556050312.db2.gz UMVROAIHCMYMSV-QGZVFWFLSA-N 1 2 452.989 2.746 50 0 JFAALO CC(=O)Nc1ccc(NC(=O)C(=O)NC[C@@H](c2cccnc2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000015882620 556056862 /nfs/dbraw/zinc/05/68/62/556056862.db2.gz HUPLVFKRUNQLOT-DEOSSOPVSA-N 1 2 457.534 2.894 50 0 JFAALO CC(=O)Nc1ccc(NC(=O)C(=O)NC[C@@H](c2cccnc2)[N@H+]2CCc3ccccc3C2)cc1 ZINC000015882620 556056865 /nfs/dbraw/zinc/05/68/65/556056865.db2.gz HUPLVFKRUNQLOT-DEOSSOPVSA-N 1 2 457.534 2.894 50 0 JFAALO O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000012563468 556058203 /nfs/dbraw/zinc/05/82/03/556058203.db2.gz ZIILIZABHOLXOY-NJPWYCGFSA-N 1 2 481.618 2.578 50 0 JFAALO Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)c2nc(-c3cccs3)n(-c3ccc(F)cc3)n2)CC1 ZINC000023463635 556073064 /nfs/dbraw/zinc/07/30/64/556073064.db2.gz CADHZHWIBSALNV-UHFFFAOYSA-N 1 2 489.540 2.774 50 0 JFAALO O=C(C[NH+]1CCN(c2ccccc2O)CC1)NCC1(c2ccc3c(c2)OCCO3)CCCC1 ZINC000012588955 556085340 /nfs/dbraw/zinc/08/53/40/556085340.db2.gz CUEOBGHUNXOGFM-UHFFFAOYSA-N 1 2 451.567 2.914 50 0 JFAALO Cn1cc[nH+]c1[C@@H](NC(=O)c1cccc(NC(=O)CSc2nncn2C)c1)c1ccccc1 ZINC000023775984 556088249 /nfs/dbraw/zinc/08/82/49/556088249.db2.gz ITFPLXXWWYZPCL-FQEVSTJZSA-N 1 2 461.551 2.799 50 0 JFAALO O=C(CSc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cn1)NC1CCCC1 ZINC000023847181 556092272 /nfs/dbraw/zinc/09/22/72/556092272.db2.gz YPQRHVLHAAOYGH-UHFFFAOYSA-N 1 2 474.652 2.739 50 0 JFAALO Cn1ccnc1SCC(=O)Nc1ccc(C(=O)N[C@@H](C[NH+]2CCOCC2)c2ccccc2)cc1 ZINC000023908650 556100481 /nfs/dbraw/zinc/10/04/81/556100481.db2.gz PMGHIIYYHCCWOU-QFIPXVFZSA-N 1 2 479.606 2.954 50 0 JFAALO COc1ccc(-n2c(C)nnc2SCC(=O)N2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)cc1 ZINC000023935794 556102030 /nfs/dbraw/zinc/10/20/30/556102030.db2.gz UELXHJBDJDFDSO-UHFFFAOYSA-N 1 2 479.606 2.956 50 0 JFAALO COc1cc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)ccc1O ZINC000024148034 556124511 /nfs/dbraw/zinc/12/45/11/556124511.db2.gz VNOKEDWQEMFUNU-QFIPXVFZSA-N 1 2 468.481 2.914 50 0 JFAALO C[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[N@H+](C)Cc1nc2ccccc2s1 ZINC000012943008 556155633 /nfs/dbraw/zinc/15/56/33/556155633.db2.gz HBDPDMMKQICTJD-INIZCTEOSA-N 1 2 474.608 2.776 50 0 JFAALO C[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[N@@H+](C)Cc1nc2ccccc2s1 ZINC000012943008 556155637 /nfs/dbraw/zinc/15/56/37/556155637.db2.gz HBDPDMMKQICTJD-INIZCTEOSA-N 1 2 474.608 2.776 50 0 JFAALO COc1ccc(Cl)cc1NC(=O)CCSc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1 ZINC000024900003 556162887 /nfs/dbraw/zinc/16/28/87/556162887.db2.gz NMIGJIZGXHUAKU-UHFFFAOYSA-N 1 2 485.031 2.801 50 0 JFAALO COc1ccc(NC(=O)Cn2cc(OC)c(=O)cc2C[NH+]2CCN(c3ccccc3)CC2)cc1OC ZINC000016960001 556190146 /nfs/dbraw/zinc/19/01/46/556190146.db2.gz JTPUPPOTMKBNGH-UHFFFAOYSA-N 1 2 492.576 2.835 50 0 JFAALO COC(=O)c1ccc(NC(=O)Cn2cc(OC)c(=O)cc2C[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000016974704 556193599 /nfs/dbraw/zinc/19/35/99/556193599.db2.gz BXOJKDOKURGZTP-UHFFFAOYSA-N 1 2 490.560 2.604 50 0 JFAALO Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccc(F)cc3)cc(C(=O)NCCCn3cc[nH+]c3)c12 ZINC000016992745 556196498 /nfs/dbraw/zinc/19/64/98/556196498.db2.gz MLAVRBBVSKLWKI-LJQANCHMSA-N 1 2 496.568 2.922 50 0 JFAALO Cc1cc(N2CCN(C(=O)CCc3nc4sc5c(c4c(=O)[nH]3)CCC5)CC2)nc(C(C)C)[nH+]1 ZINC000013011617 556203531 /nfs/dbraw/zinc/20/35/31/556203531.db2.gz OHBPYHULURFQCP-UHFFFAOYSA-N 1 2 466.611 2.977 50 0 JFAALO O=C(C[NH+]1CCN(c2cccc(Cl)c2)CC1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000013042002 556248058 /nfs/dbraw/zinc/24/80/58/556248058.db2.gz OCZYFZZGLJKBMB-UHFFFAOYSA-N 1 2 463.003 2.885 50 0 JFAALO Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C[NH+]1CCN(c2ccccc2)CC1 ZINC000013056333 556251032 /nfs/dbraw/zinc/25/10/32/556251032.db2.gz HRUMMHXGGHUDIC-UHFFFAOYSA-N 1 2 456.612 2.930 50 0 JFAALO O=C(CN1CCN(C(=O)NCCc2cn3ccccc3[nH+]2)CC1)Nc1ccccc1C(F)(F)F ZINC000026288479 556251464 /nfs/dbraw/zinc/25/14/64/556251464.db2.gz BDXMYTHUMXHPMB-UHFFFAOYSA-N 1 2 474.487 2.862 50 0 JFAALO O=C1Nc2ccc(Br)cc2[C@@]12[C@@H]1C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000026771730 556261197 /nfs/dbraw/zinc/26/11/97/556261197.db2.gz SSLKITCDSVLEMR-NSNOHRKYSA-N 1 2 496.317 2.609 50 0 biogenic JFAALO O=C1Nc2ccc(Br)cc2[C@@]12[C@@H]1C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000026771730 556261199 /nfs/dbraw/zinc/26/11/99/556261199.db2.gz SSLKITCDSVLEMR-NSNOHRKYSA-N 1 2 496.317 2.609 50 0 biogenic JFAALO COCCCn1c(SCC(=O)NCC(C)(C)[NH+]2CCOCC2)nnc1-c1ccc(Cl)cc1 ZINC000027195302 556274982 /nfs/dbraw/zinc/27/49/82/556274982.db2.gz BIFBSMWXQWAZIG-UHFFFAOYSA-N 1 2 482.050 2.954 50 0 JFAALO Fc1ccc(C(c2ccc(F)cc2)N2CCN(C(=S)NCC[NH+]3CCOCC3)CC2)cc1 ZINC000018141555 556293370 /nfs/dbraw/zinc/29/33/70/556293370.db2.gz HVLBMSRXLDIGKJ-UHFFFAOYSA-N 1 2 460.594 2.879 50 0 JFAALO C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)N[C@@H](c3[nH+]ccn3C)c3ccccc3F)c2)C[C@H](C)O1 ZINC000018236737 556313869 /nfs/dbraw/zinc/31/38/69/556313869.db2.gz BMVIJWGKSHZETB-HYFFOGBASA-N 1 2 486.569 2.877 50 0 JFAALO C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)N[C@H](c3[nH+]ccn3C)c3ccccc3)c2)C[C@@H](C)O1 ZINC000018233582 556314026 /nfs/dbraw/zinc/31/40/26/556314026.db2.gz UXFZIESTVACBHO-HMFYCAOWSA-N 1 2 468.579 2.737 50 0 JFAALO Cc1c(NC(=O)C[NH+]2CCN(c3ccc(C(F)(F)F)cn3)CC2)c(=O)n(-c2ccccc2)n1C ZINC000013112900 556315944 /nfs/dbraw/zinc/31/59/44/556315944.db2.gz UJVDDSBOGMQIMG-UHFFFAOYSA-N 1 2 474.487 2.659 50 0 JFAALO CCOC(=O)C1C(C[NH+]2CCN(c3ccccc3)CC2)=NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000018708491 556323898 /nfs/dbraw/zinc/32/38/98/556323898.db2.gz MAOFLHGTKPZNPZ-QHCPKHFHSA-N 1 2 450.539 2.689 50 0 JFAALO O=C(COc1ccc(N2CCN(c3cccc[nH+]3)CC2)nn1)NCCCn1ccc2ccccc21 ZINC000019155053 556332102 /nfs/dbraw/zinc/33/21/02/556332102.db2.gz YPETYFBVVURTMQ-UHFFFAOYSA-N 1 2 471.565 2.738 50 0 JFAALO [NH2+]=C1NC(Nc2ccc(C(=O)[O-])cc2)=[NH+][C@H](c2coc3ccc(Br)cc3c2=O)N1 ZINC000019330220 556342182 /nfs/dbraw/zinc/34/21/82/556342182.db2.gz KMKWSNUUVVMMPW-MRXNPFEDSA-N 1 2 456.256 2.848 50 0 JFAALO CCOC(=O)N1CC[NH+](Cc2cccc(OC3CCN(C(=O)c4n[nH]c5c4CCC5)CC3)c2)CC1 ZINC000019336608 556342932 /nfs/dbraw/zinc/34/29/32/556342932.db2.gz GYJXSLXXNJADOL-UHFFFAOYSA-N 1 2 481.597 2.856 50 0 JFAALO O=C(C[C@H]1C(=O)N(CC[NH+]2CCOCC2)c2nc3ccccc3n21)Nc1ccc(Cl)cc1 ZINC000019817458 556383487 /nfs/dbraw/zinc/38/34/87/556383487.db2.gz MOBNIVVTLNZROM-FQEVSTJZSA-N 1 2 453.930 2.938 50 0 JFAALO CCOC(=O)C1C(C[NH+]2CCN(c3cccc(OC)c3)CC2)=NC(=O)N[C@H]1c1ccccc1 ZINC000030964244 556390353 /nfs/dbraw/zinc/39/03/53/556390353.db2.gz RIUNFNOOBMHWQK-QHCPKHFHSA-N 1 2 450.539 2.689 50 0 JFAALO C[N@@H+]1CCc2c3c(N)c(C(=O)NCCc4ccccc4)sc3nc(N3CCOCC3)c2C1 ZINC000031811265 556406524 /nfs/dbraw/zinc/40/65/24/556406524.db2.gz BRYHAXHNNZIQQA-UHFFFAOYSA-N 1 2 451.596 2.676 50 0 JFAALO C[N@H+]1CCc2c3c(N)c(C(=O)NCCc4ccccc4)sc3nc(N3CCOCC3)c2C1 ZINC000031811265 556406527 /nfs/dbraw/zinc/40/65/27/556406527.db2.gz BRYHAXHNNZIQQA-UHFFFAOYSA-N 1 2 451.596 2.676 50 0 JFAALO COc1c2c(c(NC(=O)c3nn(-c4cccc(Cl)c4)ccc3=O)c3c1C[N@H+](C)CC3)OCO2 ZINC000032123807 556426257 /nfs/dbraw/zinc/42/62/57/556426257.db2.gz KEXRLEJQUAAWSS-UHFFFAOYSA-N 1 2 468.897 2.863 50 0 biogenic JFAALO COc1c2c(c(NC(=O)c3nn(-c4cccc(Cl)c4)ccc3=O)c3c1C[N@@H+](C)CC3)OCO2 ZINC000032123807 556426259 /nfs/dbraw/zinc/42/62/59/556426259.db2.gz KEXRLEJQUAAWSS-UHFFFAOYSA-N 1 2 468.897 2.863 50 0 biogenic JFAALO COCCCN1C(=O)c2ccc(C(=O)N[C@H](c3[nH+]ccn3C)c3cccc(F)c3)cc2C1=O ZINC000032842290 556508350 /nfs/dbraw/zinc/50/83/50/556508350.db2.gz QHTFNIWWCOSXIY-FQEVSTJZSA-N 1 2 450.470 2.711 50 0 JFAALO Cc1noc(C)c1C[NH+]1CCN(C(=O)c2cn(C)nc2-c2ccc3c(c2)OCCCO3)CC1 ZINC000032931381 556546265 /nfs/dbraw/zinc/54/62/65/556546265.db2.gz AMDSXGDCWCVABW-UHFFFAOYSA-N 1 2 451.527 2.811 50 0 JFAALO C[C@H](CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)CC1=NS(=O)(=O)c2ccccc2N1 ZINC000032961385 556577722 /nfs/dbraw/zinc/57/77/22/556577722.db2.gz UTRSORYZWJANTD-KRWDZBQOSA-N 1 2 484.578 2.689 50 0 JFAALO CSCC[C@H](NC(=O)c1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1)c1nc2ccccc2[nH]1 ZINC000036259625 563124982 /nfs/dbraw/zinc/12/49/82/563124982.db2.gz FXHPIZHJMVSJAB-NRFANRHFSA-N 1 2 487.651 2.723 50 0 JFAALO Cc1noc(/C=C/[NH+](C)C)c1S(=O)(=O)N1CCC[C@@H](C(=O)NCc2ccccc2Cl)C1 ZINC000049693961 563203172 /nfs/dbraw/zinc/20/31/72/563203172.db2.gz ZPHJYVLFROQKQK-DPCFLFMUSA-N 1 2 466.991 2.886 50 0 JFAALO COc1ccc(CNC(=O)C(=O)NC[C@H](c2ccco2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000056945218 569592579 /nfs/dbraw/zinc/59/25/79/569592579.db2.gz YPIVOACWJFOINE-HSZRJFAPSA-N 1 2 462.550 2.584 50 0 JFAALO O=C(NCc1ccccc1)C(=O)NC[C@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000056945401 569592739 /nfs/dbraw/zinc/59/27/39/569592739.db2.gz BOYUZNLIFAKHLE-JOCHJYFZSA-N 1 2 450.514 2.715 50 0 JFAALO Cc1ccccc1Cn1c(N2CC[NH+](Cc3c(F)cccc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000056952632 569593234 /nfs/dbraw/zinc/59/32/34/569593234.db2.gz MTGFWJOGQZIZFF-UHFFFAOYSA-N 1 2 496.974 2.895 50 0 JFAALO CCCCn1c(N2CC[NH+](Cc3ccc(Cl)cc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000056952402 569593315 /nfs/dbraw/zinc/59/33/15/569593315.db2.gz WITHOEPBEWAKKW-UHFFFAOYSA-N 1 2 465.385 2.852 50 0 JFAALO Cn1c2nc(N3CC[NH+](Cc4ccc(Cl)cc4)CC3)n(Cc3ccccc3F)c2c(=O)[nH]c1=O ZINC000056952713 569593442 /nfs/dbraw/zinc/59/34/42/569593442.db2.gz KZCIKWDPYOMDBF-UHFFFAOYSA-N 1 2 482.947 2.586 50 0 JFAALO COC(=O)C1C(C[NH+]2CCN(c3cc(C)ccc3C)CC2)=NC(=O)N[C@H]1c1cccc(OC)c1 ZINC000057414611 569599932 /nfs/dbraw/zinc/59/99/32/569599932.db2.gz YTHNTQOZHUFQAN-DEOSSOPVSA-N 1 2 464.566 2.915 50 0 JFAALO CCOC(=O)C1=C(C[NH+]2CCN(c3ccccc3)CC2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 ZINC000057414541 569599975 /nfs/dbraw/zinc/59/99/75/569599975.db2.gz JRFRGWWFIOXKDA-XMMPIXPASA-N 1 2 480.565 2.697 50 0 JFAALO COC(=O)C1C(C[NH+]2CCN(c3ccc(C)cc3)CC2)=NC(=O)N[C@@H]1c1cccc(OC)c1 ZINC000057414698 569600162 /nfs/dbraw/zinc/60/01/62/569600162.db2.gz JBSRMRYJBNYGLX-HSZRJFAPSA-N 1 2 450.539 2.607 50 0 JFAALO CCc1ccc([C@@H]2NC(=O)N=C(C[NH+]3CCN(c4ccc(F)cc4)CC3)C2C(=O)OC)cc1 ZINC000057415255 569600532 /nfs/dbraw/zinc/60/05/32/569600532.db2.gz CLPANWBDKAZFQB-QHCPKHFHSA-N 1 2 452.530 2.991 50 0 JFAALO CCc1ccc([C@H]2NC(=O)N=C(C[NH+]3CCN(c4cccc(OC)c4)CC3)C2C(=O)OC)cc1 ZINC000057415229 569600622 /nfs/dbraw/zinc/60/06/22/569600622.db2.gz RYSYRQBRFCZSTD-XMMPIXPASA-N 1 2 464.566 2.861 50 0 JFAALO CCOc1ccc([C@@H]2NC(=O)N=C(C[NH+]3CCN(c4ccc(F)cc4)CC3)C2C(=O)OC)cc1 ZINC000057415416 569600907 /nfs/dbraw/zinc/60/09/07/569600907.db2.gz XRRUPFKXEHEYMX-QHCPKHFHSA-N 1 2 468.529 2.828 50 0 JFAALO CCN(CC)S(=O)(=O)c1cc(C(=O)NC[C@H]2C[N@H+](Cc3ccccc3)CCO2)ccc1C ZINC000032970855 569603439 /nfs/dbraw/zinc/60/34/39/569603439.db2.gz NQDLFLBNZVBSKP-QFIPXVFZSA-N 1 2 459.612 2.656 50 0 JFAALO CCN(CC)S(=O)(=O)c1cc(C(=O)NC[C@H]2C[N@@H+](Cc3ccccc3)CCO2)ccc1C ZINC000032970855 569603441 /nfs/dbraw/zinc/60/34/41/569603441.db2.gz NQDLFLBNZVBSKP-QFIPXVFZSA-N 1 2 459.612 2.656 50 0 JFAALO Cc1cc(=O)oc2c(C)c(OC(=O)c3cccc(S(=O)(=O)N4CC[NH+](C)CC4)c3)ccc12 ZINC000032983121 569606768 /nfs/dbraw/zinc/60/67/68/569606768.db2.gz CMMUPGLMRRBUFE-UHFFFAOYSA-N 1 2 456.520 2.565 50 0 JFAALO COCCN(C[C@H]1C[N@H+](C[C@H](O)COc2ccc(Cl)cc2)CCO1)C(=O)c1ccccc1 ZINC000034671089 569640846 /nfs/dbraw/zinc/64/08/46/569640846.db2.gz ZELYWPKKNXHERK-JTHBVZDNSA-N 1 2 462.974 2.569 50 0 JFAALO COCCN(C[C@H]1C[N@@H+](C[C@H](O)COc2ccc(Cl)cc2)CCO1)C(=O)c1ccccc1 ZINC000034671089 569640847 /nfs/dbraw/zinc/64/08/47/569640847.db2.gz ZELYWPKKNXHERK-JTHBVZDNSA-N 1 2 462.974 2.569 50 0 JFAALO COc1cc(C(=O)N(CC(C)C)C[C@H]2C[N@H+](C[C@H](O)COC(C)(C)C)CCO2)cc(OC)c1OC ZINC000034691324 569645902 /nfs/dbraw/zinc/64/59/02/569645902.db2.gz XQAGLLOSYFNWIV-LEWJYISDSA-N 1 2 496.645 2.687 50 0 JFAALO COc1cc(C(=O)N(CC(C)C)C[C@H]2C[N@@H+](C[C@H](O)COC(C)(C)C)CCO2)cc(OC)c1OC ZINC000034691324 569645903 /nfs/dbraw/zinc/64/59/03/569645903.db2.gz XQAGLLOSYFNWIV-LEWJYISDSA-N 1 2 496.645 2.687 50 0 JFAALO COc1cc(CN2CCO[C@H](C[NH+]3CCN(C(=O)c4ccc(C)cc4)CC3)C2)cc(OC)c1 ZINC000034691727 569646177 /nfs/dbraw/zinc/64/61/77/569646177.db2.gz WFAVHDPOEJUNJB-RUZDIDTESA-N 1 2 453.583 2.671 50 0 JFAALO COc1ccc(CC(=O)N2CCc3[nH+]c(N4CCC(C)CC4)nc(N4CCOCC4)c3C2)cc1 ZINC000034756510 569656553 /nfs/dbraw/zinc/65/65/53/569656553.db2.gz AQVRHNJTRFZZFQ-UHFFFAOYSA-N 1 2 465.598 2.686 50 0 JFAALO Cc1cccc(CC(=O)N2CCc3[nH]nc(C(=O)N4CC[NH+](Cc5ccccc5)CC4)c3C2)c1 ZINC000034797203 569660951 /nfs/dbraw/zinc/66/09/51/569660951.db2.gz BYKOQJIRHYQTLP-UHFFFAOYSA-N 1 2 457.578 2.804 50 0 JFAALO CCOc1cc([C@H]2NC(=O)N=C(C[NH+]3CCN(c4ccccc4C)CC3)C2C(=O)OC)ccc1O ZINC000067285781 569683405 /nfs/dbraw/zinc/68/34/05/569683405.db2.gz OJNCQHUPYBDICV-XMMPIXPASA-N 1 2 480.565 2.703 50 0 JFAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1ccccc1OCC ZINC000067286805 569684083 /nfs/dbraw/zinc/68/40/83/569684083.db2.gz NVGDSRQUOXYCCK-HRAATJIYSA-N 1 2 459.543 2.532 50 0 JFAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1ccccc1OCC ZINC000067286805 569684084 /nfs/dbraw/zinc/68/40/84/569684084.db2.gz NVGDSRQUOXYCCK-HRAATJIYSA-N 1 2 459.543 2.532 50 0 JFAALO CCOC(=O)C1C(C[N@H+]2CCC[C@H](C(=O)OCC)C2)=NC(=O)N[C@@H]1c1ccccc1OCC ZINC000067286805 569684085 /nfs/dbraw/zinc/68/40/85/569684085.db2.gz NVGDSRQUOXYCCK-HRAATJIYSA-N 1 2 459.543 2.532 50 0 JFAALO CCOC(=O)C1C(C[N@@H+]2CCC[C@H](C(=O)OCC)C2)=NC(=O)N[C@@H]1c1ccccc1OCC ZINC000067286805 569684086 /nfs/dbraw/zinc/68/40/86/569684086.db2.gz NVGDSRQUOXYCCK-HRAATJIYSA-N 1 2 459.543 2.532 50 0 JFAALO Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2cnn(Cc3cn4ccccc4[nH+]3)c2)cc1 ZINC000070037475 569695117 /nfs/dbraw/zinc/69/51/17/569695117.db2.gz XRNODULCNOYWDD-NRFANRHFSA-N 1 2 464.551 2.679 50 0 JFAALO CC[N@H+](CCCNC(=O)CCc1nnc2n1c1ccsc1c(=O)n2C)c1cccc(C)c1 ZINC000035528412 569699797 /nfs/dbraw/zinc/69/97/97/569699797.db2.gz IVENNIHISTVXMY-UHFFFAOYSA-N 1 2 452.584 2.917 50 0 JFAALO CC[N@@H+](CCCNC(=O)CCc1nnc2n1c1ccsc1c(=O)n2C)c1cccc(C)c1 ZINC000035528412 569699798 /nfs/dbraw/zinc/69/97/98/569699798.db2.gz IVENNIHISTVXMY-UHFFFAOYSA-N 1 2 452.584 2.917 50 0 JFAALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)Cc3cccc4ccccc43)cc2)CC1 ZINC000035681244 569706658 /nfs/dbraw/zinc/70/66/58/569706658.db2.gz ZBVQTSWMUDRUCA-UHFFFAOYSA-N 1 2 482.631 2.832 50 0 JFAALO CCCCc1nc2sc3c(c2c(N2CC[NH+](CC(=O)N4CCOCC4)CC2)n1)CCCC3 ZINC000035892758 569722505 /nfs/dbraw/zinc/72/25/05/569722505.db2.gz PJPYIIZBKRLQFP-UHFFFAOYSA-N 1 2 457.644 2.894 50 0 JFAALO CC(=O)N(CC[NH+]1CCOCC1)CC(=O)N1N=C(c2ccc(F)cc2)C[C@H]1c1ccccc1 ZINC000035947170 569734242 /nfs/dbraw/zinc/73/42/42/569734242.db2.gz DHOZFFTWGOQDHJ-DEOSSOPVSA-N 1 2 452.530 2.684 50 0 JFAALO CC(=O)N(CC[NH+]1CCOCC1)CC(=O)N1N=C(c2ccccc2F)C[C@H]1c1cccs1 ZINC000035961659 569737246 /nfs/dbraw/zinc/73/72/46/569737246.db2.gz PUIKKTNLXPLCRN-NRFANRHFSA-N 1 2 458.559 2.746 50 0 JFAALO O=C(NC[C@H](c1cccnc1)[NH+]1CCN(c2ccc(F)cc2)CC1)C(=O)Nc1ccc(F)cc1 ZINC000096596344 569742337 /nfs/dbraw/zinc/74/23/37/569742337.db2.gz QWCUMVLDXKFRHG-HSZRJFAPSA-N 1 2 465.504 2.978 50 0 JFAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)NC(C)C)CC2)N(C)C(=O)N[C@@H]1c1ccccc1Cl ZINC000035992880 569745187 /nfs/dbraw/zinc/74/51/87/569745187.db2.gz SXDZUNPVSCAXDX-OAQYLSRUSA-N 1 2 492.020 2.979 50 0 JFAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)NC(C)C)CC2)N(C)C(=O)N[C@@H]1c1ccccc1Cl ZINC000035992880 569745189 /nfs/dbraw/zinc/74/51/89/569745189.db2.gz SXDZUNPVSCAXDX-OAQYLSRUSA-N 1 2 492.020 2.979 50 0 JFAALO CCCNC(=O)N1CCC[N@H+](CC2=C(C(=O)OCC)[C@@H](c3ccccc3C)NC(=O)N2C)CC1 ZINC000035993472 569745455 /nfs/dbraw/zinc/74/54/55/569745455.db2.gz NXVBILIBVOUROB-JOCHJYFZSA-N 1 2 471.602 2.636 50 0 JFAALO CCCNC(=O)N1CCC[N@@H+](CC2=C(C(=O)OCC)[C@@H](c3ccccc3C)NC(=O)N2C)CC1 ZINC000035993472 569745456 /nfs/dbraw/zinc/74/54/56/569745456.db2.gz NXVBILIBVOUROB-JOCHJYFZSA-N 1 2 471.602 2.636 50 0 JFAALO CCNC(=O)N1CCC[N@H+](CC2=C(C(=O)OCC)[C@H](c3cc(C)ccc3C)NC(=O)N2C)CC1 ZINC000036005455 569747104 /nfs/dbraw/zinc/74/71/04/569747104.db2.gz IBMOEEKXFSPYHX-QFIPXVFZSA-N 1 2 471.602 2.554 50 0 JFAALO CCNC(=O)N1CCC[N@@H+](CC2=C(C(=O)OCC)[C@H](c3cc(C)ccc3C)NC(=O)N2C)CC1 ZINC000036005455 569747105 /nfs/dbraw/zinc/74/71/05/569747105.db2.gz IBMOEEKXFSPYHX-QFIPXVFZSA-N 1 2 471.602 2.554 50 0 JFAALO COC(=O)c1sc2nc(C[N@H+](C[C@@H](O)COCc3ccccc3)C3CC3)[nH]c(=O)c2c1C ZINC000036206955 569757023 /nfs/dbraw/zinc/75/70/23/569757023.db2.gz AUBWPUIXLKGIRG-QGZVFWFLSA-N 1 2 457.552 2.622 50 0 JFAALO COC(=O)c1sc2nc(C[N@@H+](C[C@@H](O)COCc3ccccc3)C3CC3)[nH]c(=O)c2c1C ZINC000036206955 569757024 /nfs/dbraw/zinc/75/70/24/569757024.db2.gz AUBWPUIXLKGIRG-QGZVFWFLSA-N 1 2 457.552 2.622 50 0 JFAALO COc1ccc([C@@H](CNC(=O)C2=C(c3ccccc3)S(=O)(=O)CCO2)[NH+]2CCCC2)cc1 ZINC000036357341 569771924 /nfs/dbraw/zinc/77/19/24/569771924.db2.gz UFQCJHYYOAJZCQ-OAQYLSRUSA-N 1 2 456.564 2.762 50 0 JFAALO Cc1cc(N2CCN([C@@H](C)C(=O)Nc3sc4c(c3C(N)=O)CCC4)CC2)nc(C(C)C)[nH+]1 ZINC000036382480 569773726 /nfs/dbraw/zinc/77/37/26/569773726.db2.gz RAARUZJSZFLFSN-HNNXBMFYSA-N 1 2 456.616 2.707 50 0 JFAALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)c3cc(C4CC4)nn3-c3ccccc3)cc2)CC1 ZINC000036378953 569773739 /nfs/dbraw/zinc/77/37/39/569773739.db2.gz UKTXLVBHSRMNDP-UHFFFAOYSA-N 1 2 465.579 2.938 50 0 JFAALO O=c1occ(C[NH+]2CCOCC2)c([O-])c1C[NH+]1CCN(c2ccc(Cl)c(Cl)c2)CC1 ZINC000101410363 569797087 /nfs/dbraw/zinc/79/70/87/569797087.db2.gz XDRMNUXZSHZNIO-UHFFFAOYSA-N 1 2 454.354 2.807 50 0 JFAALO C[C@@H](CNC(=O)Cc1ccc(NS(=O)(=O)c2cccs2)cc1)[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000040087315 569815767 /nfs/dbraw/zinc/81/57/67/569815767.db2.gz DMUVQGACGFQXQK-YESZJQIVSA-N 1 2 451.614 2.705 50 0 JFAALO C[C@@H](CNC(=O)Cc1ccc(NS(=O)(=O)c2cccs2)cc1)[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000040087315 569815769 /nfs/dbraw/zinc/81/57/69/569815769.db2.gz DMUVQGACGFQXQK-YESZJQIVSA-N 1 2 451.614 2.705 50 0 JFAALO CC(C)(C)OC(=O)N1CCC[C@H](C(=O)N[C@@H]2CCC[N@H+](Cn3c4ccccc4oc3=O)C2)C1 ZINC000040149236 569818770 /nfs/dbraw/zinc/81/87/70/569818770.db2.gz BOKUOJVCMQJTND-ZWKOTPCHSA-N 1 2 458.559 2.780 50 0 JFAALO CC(C)(C)OC(=O)N1CCC[C@H](C(=O)N[C@@H]2CCC[N@@H+](Cn3c4ccccc4oc3=O)C2)C1 ZINC000040149236 569818771 /nfs/dbraw/zinc/81/87/71/569818771.db2.gz BOKUOJVCMQJTND-ZWKOTPCHSA-N 1 2 458.559 2.780 50 0 JFAALO CC(C)Cn1c(CCC(N)=O)nn(C[N@@H+]2CCC[C@@H](C(=O)Nc3ccc(Cl)cn3)C2)c1=S ZINC000040149219 569818795 /nfs/dbraw/zinc/81/87/95/569818795.db2.gz MDJYYLGIYDJELC-OAHLLOKOSA-N 1 2 480.038 2.845 50 0 JFAALO CC(C)Cn1c(CCC(N)=O)nn(C[N@H+]2CCC[C@@H](C(=O)Nc3ccc(Cl)cn3)C2)c1=S ZINC000040149219 569818796 /nfs/dbraw/zinc/81/87/96/569818796.db2.gz MDJYYLGIYDJELC-OAHLLOKOSA-N 1 2 480.038 2.845 50 0 JFAALO O=C1Nc2c(cccc2C(F)(F)F)[C@]12[C@H]1C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000103025703 569831997 /nfs/dbraw/zinc/83/19/97/569831997.db2.gz HYBOVSJRJVUKAN-OMKFPNQOSA-N 1 2 485.418 2.865 50 0 JFAALO O=C1Nc2c(cccc2C(F)(F)F)[C@]12[C@H]1C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000103025703 569831998 /nfs/dbraw/zinc/83/19/98/569831998.db2.gz HYBOVSJRJVUKAN-OMKFPNQOSA-N 1 2 485.418 2.865 50 0 JFAALO CC[C@@H](C)NC(=O)COC(=O)c1cn(C2CC2)c2cc(N3CC[NH+](CC)CC3)c(F)cc2c1=O ZINC000051364300 569852173 /nfs/dbraw/zinc/85/21/73/569852173.db2.gz VCOBAGUETXATTC-MRXNPFEDSA-N 1 2 472.561 2.689 50 0 JFAALO CCOC(=O)C1C(C[N@H+]2CCC[C@@H](C(=O)OCC)C2)=NC(=O)N[C@@H]1c1cccc(Br)c1 ZINC000106615438 569854362 /nfs/dbraw/zinc/85/43/62/569854362.db2.gz BOBVNJRGZDPLJE-DNVCBOLYSA-N 1 2 494.386 2.895 50 0 JFAALO CCOC(=O)C1C(C[N@@H+]2CCC[C@@H](C(=O)OCC)C2)=NC(=O)N[C@@H]1c1cccc(Br)c1 ZINC000106615438 569854363 /nfs/dbraw/zinc/85/43/63/569854363.db2.gz BOBVNJRGZDPLJE-DNVCBOLYSA-N 1 2 494.386 2.895 50 0 JFAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1cccc(Br)c1 ZINC000106615438 569854364 /nfs/dbraw/zinc/85/43/64/569854364.db2.gz BOBVNJRGZDPLJE-DNVCBOLYSA-N 1 2 494.386 2.895 50 0 JFAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1cccc(Br)c1 ZINC000106615438 569854365 /nfs/dbraw/zinc/85/43/65/569854365.db2.gz BOBVNJRGZDPLJE-DNVCBOLYSA-N 1 2 494.386 2.895 50 0 JFAALO CCOC(=O)C1C(C[N@H+]2CCC[C@@H](C(=O)OCC)C2)=NC(=O)N[C@@H]1c1ccc(SC)cc1 ZINC000106615613 569854388 /nfs/dbraw/zinc/85/43/88/569854388.db2.gz GDXOKXWETWXHOQ-OXQOHEQNSA-N 1 2 461.584 2.855 50 0 JFAALO CCOC(=O)C1C(C[N@@H+]2CCC[C@@H](C(=O)OCC)C2)=NC(=O)N[C@@H]1c1ccc(SC)cc1 ZINC000106615613 569854389 /nfs/dbraw/zinc/85/43/89/569854389.db2.gz GDXOKXWETWXHOQ-OXQOHEQNSA-N 1 2 461.584 2.855 50 0 JFAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1ccc(SC)cc1 ZINC000106615613 569854390 /nfs/dbraw/zinc/85/43/90/569854390.db2.gz GDXOKXWETWXHOQ-OXQOHEQNSA-N 1 2 461.584 2.855 50 0 JFAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1ccc(SC)cc1 ZINC000106615613 569854391 /nfs/dbraw/zinc/85/43/91/569854391.db2.gz GDXOKXWETWXHOQ-OXQOHEQNSA-N 1 2 461.584 2.855 50 0 JFAALO CCOC(=O)C1C(C[N@H+]2CCC[C@H](C(=O)OCC)C2)=NC(=O)N[C@@H]1c1ccc(SC)cc1 ZINC000106615610 569854397 /nfs/dbraw/zinc/85/43/97/569854397.db2.gz GDXOKXWETWXHOQ-OXJNMPFZSA-N 1 2 461.584 2.855 50 0 JFAALO CCOC(=O)C1C(C[N@@H+]2CCC[C@H](C(=O)OCC)C2)=NC(=O)N[C@@H]1c1ccc(SC)cc1 ZINC000106615610 569854398 /nfs/dbraw/zinc/85/43/98/569854398.db2.gz GDXOKXWETWXHOQ-OXJNMPFZSA-N 1 2 461.584 2.855 50 0 JFAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1ccc(SC)cc1 ZINC000106615610 569854399 /nfs/dbraw/zinc/85/43/99/569854399.db2.gz GDXOKXWETWXHOQ-OXJNMPFZSA-N 1 2 461.584 2.855 50 0 JFAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1ccc(SC)cc1 ZINC000106615610 569854400 /nfs/dbraw/zinc/85/44/00/569854400.db2.gz GDXOKXWETWXHOQ-OXJNMPFZSA-N 1 2 461.584 2.855 50 0 JFAALO COc1ccc(OC)c2c1CN(c1cc[nH+]c(N3Cc4c(OC)ccc(OC)c4[C@@H](O)C3)n1)C[C@@H]2O ZINC000195536865 569873590 /nfs/dbraw/zinc/87/35/90/569873590.db2.gz GGXYHYVKUYVEOU-ROUUACIJSA-N 1 2 494.548 2.618 50 0 JFAALO CCOC(=O)C1C(C[N@H+]2CCC[C@@H](C(=O)OCC)C2)=NC(=O)N[C@@H]1c1ccc(OCC)cc1 ZINC000226946067 570039496 /nfs/dbraw/zinc/03/94/96/570039496.db2.gz CQYYRDHSQVXCHO-DYESRHJHSA-N 1 2 459.543 2.532 50 0 JFAALO CCOC(=O)C1C(C[N@@H+]2CCC[C@@H](C(=O)OCC)C2)=NC(=O)N[C@@H]1c1ccc(OCC)cc1 ZINC000226946067 570039498 /nfs/dbraw/zinc/03/94/98/570039498.db2.gz CQYYRDHSQVXCHO-DYESRHJHSA-N 1 2 459.543 2.532 50 0 JFAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1ccc(OCC)cc1 ZINC000226946067 570039499 /nfs/dbraw/zinc/03/94/99/570039499.db2.gz CQYYRDHSQVXCHO-DYESRHJHSA-N 1 2 459.543 2.532 50 0 JFAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1ccc(OCC)cc1 ZINC000226946067 570039501 /nfs/dbraw/zinc/03/95/01/570039501.db2.gz CQYYRDHSQVXCHO-DYESRHJHSA-N 1 2 459.543 2.532 50 0 JFAALO CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4CCC[N@@H+]4[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@H]3C2=O)cc1 ZINC000245226373 570055035 /nfs/dbraw/zinc/05/50/35/570055035.db2.gz UKUSYJSWBBJTPI-TXNPELCJSA-N 1 2 479.920 2.948 50 0 JFAALO CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4CCC[N@H+]4[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@H]3C2=O)cc1 ZINC000245226373 570055036 /nfs/dbraw/zinc/05/50/36/570055036.db2.gz UKUSYJSWBBJTPI-TXNPELCJSA-N 1 2 479.920 2.948 50 0 JFAALO CCOC(=O)C[C@]12C(=O)NCC[N@H+]1[C@H](c1ccc(Cl)cc1)[C@@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12 ZINC000248130878 570074965 /nfs/dbraw/zinc/07/49/65/570074965.db2.gz WVCLOWQJSRKPPN-SRCYTUNASA-N 1 2 495.963 2.633 50 0 JFAALO CCOC(=O)C[C@]12C(=O)NCC[N@@H+]1[C@H](c1ccc(Cl)cc1)[C@@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12 ZINC000248130878 570074966 /nfs/dbraw/zinc/07/49/66/570074966.db2.gz WVCLOWQJSRKPPN-SRCYTUNASA-N 1 2 495.963 2.633 50 0 JFAALO Cc1ccc([C@@H]2C(c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000001166876 194058243 /nfs/dbraw/zinc/05/82/43/194058243.db2.gz TVKMDKABAHOMTO-XMMPIXPASA-N 1 2 499.633 2.820 50 0 JFAALO O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2[nH+]cnc3c2cnn3-c2ccccc2)CC1 ZINC000001372349 194106198 /nfs/dbraw/zinc/10/61/98/194106198.db2.gz ROLKLAKULPFFFL-UHFFFAOYSA-N 1 2 454.943 2.980 50 0 JFAALO COc1cc(C(=O)N[C@@H](C)c2ccc(-n3cc[nH+]c3)cc2)ccc1OCC(=O)N1CCOCC1 ZINC000009871330 195006252 /nfs/dbraw/zinc/00/62/52/195006252.db2.gz QNTYCWTUFWBKGI-SFHVURJKSA-N 1 2 464.522 2.610 50 0 JFAALO Cc1noc(C)c1S(=O)(=O)N1CCC[C@H](C(=O)N[C@@H](C)c2ccc(-n3cc[nH+]c3)cc2)C1 ZINC000012602854 195047874 /nfs/dbraw/zinc/04/78/74/195047874.db2.gz TWUGZVCNOOJWCQ-KXBFYZLASA-N 1 2 457.556 2.755 50 0 JFAALO Cn1cc[nH+]c1[C@H](NC(=O)CNC(=O)c1ccc(N2CCCC2=O)cc1)c1ccc(Cl)cc1 ZINC000012603188 195048288 /nfs/dbraw/zinc/04/82/88/195048288.db2.gz YXIKVYSLTZIQMY-JOCHJYFZSA-N 1 2 465.941 2.836 50 0 JFAALO COc1cccc([C@@H](NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c2[nH+]ccn2C)c1 ZINC000012629186 195061427 /nfs/dbraw/zinc/06/14/27/195061427.db2.gz KWJJQIWYOVJSRF-JOCHJYFZSA-N 1 2 468.579 2.735 50 0 JFAALO NS(=O)(=O)c1ccc(CCNC(=O)C[N@@H+]2CCCC[C@H]2c2nc3ccccc3s2)cc1 ZINC000012680562 195084173 /nfs/dbraw/zinc/08/41/73/195084173.db2.gz ASHFMTRBNHIPNI-IBGZPJMESA-N 1 2 458.609 2.830 50 0 JFAALO NS(=O)(=O)c1ccc(CCNC(=O)C[N@H+]2CCCC[C@H]2c2nc3ccccc3s2)cc1 ZINC000012680562 195084176 /nfs/dbraw/zinc/08/41/76/195084176.db2.gz ASHFMTRBNHIPNI-IBGZPJMESA-N 1 2 458.609 2.830 50 0 JFAALO C[C@@H](NC(=O)[C@@H](C)[N@@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(F)cc1 ZINC000012794683 195134843 /nfs/dbraw/zinc/13/48/43/195134843.db2.gz YCEPPQLCGUDLGB-IAGOWNOFSA-N 1 2 451.539 2.927 50 0 JFAALO C[C@@H](NC(=O)[C@@H](C)[N@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(F)cc1 ZINC000012794683 195134846 /nfs/dbraw/zinc/13/48/46/195134846.db2.gz YCEPPQLCGUDLGB-IAGOWNOFSA-N 1 2 451.539 2.927 50 0 JFAALO C[C@H](C(=O)N[C@@H](C)c1ccc(F)cc1)[N@@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000012794687 195134899 /nfs/dbraw/zinc/13/48/99/195134899.db2.gz YCEPPQLCGUDLGB-DLBZAZTESA-N 1 2 451.539 2.927 50 0 JFAALO C[C@H](C(=O)N[C@@H](C)c1ccc(F)cc1)[N@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000012794687 195134902 /nfs/dbraw/zinc/13/49/02/195134902.db2.gz YCEPPQLCGUDLGB-DLBZAZTESA-N 1 2 451.539 2.927 50 0 JFAALO CCOc1ccc(NC(=O)C[N@H+](C)Cc2ccc3c(c2)OCO3)cc1S(=O)(=O)N(CC)CC ZINC000012807126 195142365 /nfs/dbraw/zinc/14/23/65/195142365.db2.gz BEKQSOOFZWDVMC-UHFFFAOYSA-N 1 2 477.583 2.915 50 0 JFAALO CCOc1ccc(NC(=O)C[N@@H+](C)Cc2ccc3c(c2)OCO3)cc1S(=O)(=O)N(CC)CC ZINC000012807126 195142367 /nfs/dbraw/zinc/14/23/67/195142367.db2.gz BEKQSOOFZWDVMC-UHFFFAOYSA-N 1 2 477.583 2.915 50 0 JFAALO CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@H+](C)Cc2c(C)nn(-c3ccccc3)c2C)C1=O ZINC000012818744 195148198 /nfs/dbraw/zinc/14/81/98/195148198.db2.gz HCXAJKQMOPJDFA-AREMUKBSSA-N 1 2 474.565 2.809 50 0 JFAALO CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@@H+](C)Cc2c(C)nn(-c3ccccc3)c2C)C1=O ZINC000012818744 195148201 /nfs/dbraw/zinc/14/82/01/195148201.db2.gz HCXAJKQMOPJDFA-AREMUKBSSA-N 1 2 474.565 2.809 50 0 JFAALO CCCCn1c(N)c(N(CC)C(=O)C[N@@H+]2CCC[C@H]2c2nc3ccccc3s2)c(=O)[nH]c1=O ZINC000012820069 195148966 /nfs/dbraw/zinc/14/89/66/195148966.db2.gz HHXDOLIRQAXMDR-INIZCTEOSA-N 1 2 470.599 2.719 50 0 JFAALO CCCCn1c(N)c(N(CC)C(=O)C[N@H+]2CCC[C@H]2c2nc3ccccc3s2)c(=O)[nH]c1=O ZINC000012820069 195148970 /nfs/dbraw/zinc/14/89/70/195148970.db2.gz HHXDOLIRQAXMDR-INIZCTEOSA-N 1 2 470.599 2.719 50 0 JFAALO CSCC[C@@H](NC(=O)c1ccccc1Br)C(=O)NCC(C)(C)[NH+]1CCOCC1 ZINC000012859452 195159059 /nfs/dbraw/zinc/15/90/59/195159059.db2.gz ZMMKKLUOSARCSE-QGZVFWFLSA-N 1 2 472.449 2.528 50 0 JFAALO O=C(c1cccc(F)c1)N1CCC(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)CC1 ZINC000012864229 195160695 /nfs/dbraw/zinc/16/06/95/195160695.db2.gz SIQAFTQVRFXTOJ-UHFFFAOYSA-N 1 2 453.514 2.751 50 0 JFAALO O=C(CCCn1c(=O)c2cc(Br)ccc2[nH]c1=S)N1CCN(c2cccc[nH+]2)CC1 ZINC000020644199 195194453 /nfs/dbraw/zinc/19/44/53/195194453.db2.gz JVDAHWMLZLAMIO-UHFFFAOYSA-N 1 2 488.411 2.972 50 0 JFAALO O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CC[NH+](CCOc2ccccc2Cl)CC1 ZINC000012901353 195177487 /nfs/dbraw/zinc/17/74/87/195177487.db2.gz NHYOXKYEEBFNDD-UHFFFAOYSA-N 1 2 478.014 2.961 50 0 JFAALO O=C(CNC(=S)N(CCC[NH+]1CCOCC1)Cc1cccs1)NCCc1ccccc1 ZINC000020679049 195203335 /nfs/dbraw/zinc/20/33/35/195203335.db2.gz JRMIFZHIHREZTP-UHFFFAOYSA-N 1 2 460.669 2.506 50 0 JFAALO COc1cc2c(cc1OC)-c1c(c(C(=O)NCCC[NH+]3CCOCC3)nn1-c1ccccc1)C2 ZINC000020715394 195205980 /nfs/dbraw/zinc/20/59/80/195205980.db2.gz HNAIVJPWNMRYOK-UHFFFAOYSA-N 1 2 462.550 2.913 50 0 JFAALO CCN(CC)C(=O)Cn1cnc2sc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)c(C)c2c1=O ZINC000020806752 195228635 /nfs/dbraw/zinc/22/86/35/195228635.db2.gz BMFIJFIDLZRVRR-UHFFFAOYSA-N 1 2 481.622 2.593 50 0 JFAALO C[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(c3ccccc3C(=O)NCC[NH+]3CCOCC3)C(=O)N21 ZINC000020756415 195216015 /nfs/dbraw/zinc/21/60/15/195216015.db2.gz ZUBLKRJNTDZBPV-HXOBKFHXSA-N 1 2 487.560 2.684 50 0 biogenic JFAALO O=C(COc1ccc2ccccc2c1)N1CC[NH+](CCNC(=O)c2ccc3c(c2)OCO3)CC1 ZINC000020891158 195237118 /nfs/dbraw/zinc/23/71/18/195237118.db2.gz GSOAAVLXFDKURA-UHFFFAOYSA-N 1 2 461.518 2.522 50 0 JFAALO CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CC[NH+](CCNC(=O)c2ccc3c(c2)OCO3)CC1 ZINC000020891154 195237223 /nfs/dbraw/zinc/23/72/23/195237223.db2.gz PVDZBAKSASJPRF-UHFFFAOYSA-N 1 2 473.957 2.800 50 0 JFAALO O=C(NCC[NH+]1CCOCC1)C1CCN(c2nc3ccccc3n2Cc2cccc(F)c2)CC1 ZINC000021158980 195285578 /nfs/dbraw/zinc/28/55/78/195285578.db2.gz ODQPODQUAXGABZ-UHFFFAOYSA-N 1 2 465.573 2.889 50 0 JFAALO CN1c2cc(C(=O)NCC[NH+]3CCN(c4ccccc4F)CC3)ccc2N2CCCC[C@@H]2C1=O ZINC000021938673 195337958 /nfs/dbraw/zinc/33/79/58/195337958.db2.gz CZRDLQKNYDMJNI-HSZRJFAPSA-N 1 2 465.573 2.713 50 0 JFAALO CCOC(=O)c1ccc(N2CCN(C(=O)NCc3cc[nH+]c(N4CCCCC4)c3)CC2)nc1 ZINC000058434403 195379261 /nfs/dbraw/zinc/37/92/61/195379261.db2.gz GTQWOWGCRNTBRR-UHFFFAOYSA-N 1 2 452.559 2.675 50 0 JFAALO CCCCCn1c(=O)[nH]c2cc(C(=O)NCC[NH+]3CCN(c4ccccc4F)CC3)ccc2c1=O ZINC000058013911 195362193 /nfs/dbraw/zinc/36/21/93/195362193.db2.gz JMAWQBFRIQRYOP-UHFFFAOYSA-N 1 2 481.572 2.571 50 0 JFAALO Cn1c2ccccc2c2c1c(=O)n(C)cc2C(=O)NCC[NH+]1CCN(c2ccccc2F)CC1 ZINC000058019293 195362675 /nfs/dbraw/zinc/36/26/75/195362675.db2.gz PIBCLDSFSUPGDP-UHFFFAOYSA-N 1 2 461.541 2.721 50 0 JFAALO COc1ccc(-c2noc(CCC(=O)NCC[NH+]3CCN(c4ccccc4F)CC3)n2)cc1 ZINC000058028885 195362915 /nfs/dbraw/zinc/36/29/15/195362915.db2.gz OSVUKECOZKOKFC-UHFFFAOYSA-N 1 2 453.518 2.755 50 0 JFAALO COc1cccc(NC(=O)C(=O)NC[C@@H](c2cccnc2)[NH+]2CCN(c3ccccc3)CC2)c1 ZINC000058136237 195365714 /nfs/dbraw/zinc/36/57/14/195365714.db2.gz OHCGANVWUSRLNE-DEOSSOPVSA-N 1 2 459.550 2.708 50 0 JFAALO COc1ccccc1Cc1nnc(C(=O)NCC[NH+]2CCN(c3cccc(Cl)c3)CC2)o1 ZINC000058137046 195366433 /nfs/dbraw/zinc/36/64/33/195366433.db2.gz QBEPJXMMLNAZDW-UHFFFAOYSA-N 1 2 455.946 2.874 50 0 JFAALO COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCC[NH+]2CCOCC2)c(OC)c1 ZINC000021728447 195320766 /nfs/dbraw/zinc/32/07/66/195320766.db2.gz AZDGMWRLSPCEQP-UHFFFAOYSA-N 1 2 498.605 2.867 50 0 JFAALO CC(=O)N1CCCc2cc(S(=O)(=O)NCCC[NH+]3CCN(c4ccccc4F)CC3)ccc21 ZINC000033077321 519564073 /nfs/dbraw/zinc/56/40/73/519564073.db2.gz XNLVOJFLTYPPBA-UHFFFAOYSA-N 1 2 474.602 2.615 50 0 JFAALO CCOC(=O)C1=C(CN2CC[NH+](Cc3csc(-c4ccccc4)n3)CC2)NC(=O)N[C@H]1CC ZINC000022784771 520514134 /nfs/dbraw/zinc/51/41/34/520514134.db2.gz QRYPWEOWMVIVIB-IBGZPJMESA-N 1 2 469.611 2.836 50 0 JFAALO CCOc1cc2[nH]c(=S)n(CCC(=O)N3CCN(c4cccc[nH+]4)CC3)c(=O)c2cc1OCC ZINC000008661812 520786879 /nfs/dbraw/zinc/78/68/79/520786879.db2.gz GBJYRJVTLGWNFS-UHFFFAOYSA-N 1 2 483.594 2.990 50 0 JFAALO CCOC(=O)c1sc2nc(C[N@H+](CCCOC)C[C@H](O)COc3ccccc3)[nH]c(=O)c2c1C ZINC000036207252 521618204 /nfs/dbraw/zinc/61/82/04/521618204.db2.gz IPSMEYAKSDZOLV-KRWDZBQOSA-N 1 2 489.594 2.748 50 0 JFAALO CCOC(=O)c1sc2nc(C[N@@H+](CCCOC)C[C@H](O)COc3ccccc3)[nH]c(=O)c2c1C ZINC000036207252 521618210 /nfs/dbraw/zinc/61/82/10/521618210.db2.gz IPSMEYAKSDZOLV-KRWDZBQOSA-N 1 2 489.594 2.748 50 0 JFAALO CCN1C[C@H](C[N@H+](C)CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)Oc2ccccc21 ZINC000008724064 521729931 /nfs/dbraw/zinc/72/99/31/521729931.db2.gz JMNCIOVPGCIRBO-FQEVSTJZSA-N 1 2 472.611 2.629 50 0 JFAALO CCN1C[C@H](C[N@@H+](C)CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)Oc2ccccc21 ZINC000008724064 521729933 /nfs/dbraw/zinc/72/99/33/521729933.db2.gz JMNCIOVPGCIRBO-FQEVSTJZSA-N 1 2 472.611 2.629 50 0 JFAALO CCNC(=O)N(CC[NH+]1CCOCC1)Cc1cc(Cl)ccc1OCc1nc(CO)cs1 ZINC000036094548 521739409 /nfs/dbraw/zinc/73/94/09/521739409.db2.gz JWBNBUHMFXENHL-UHFFFAOYSA-N 1 2 469.007 2.732 50 0 JFAALO COCc1nnc(C(=O)Nc2ccc(C(=O)NCC[NH+]3CCN(c4ccccc4F)CC3)cc2)s1 ZINC000033032163 523249714 /nfs/dbraw/zinc/24/97/14/523249714.db2.gz IKQGHOVSHIGYHQ-UHFFFAOYSA-N 1 2 498.584 2.628 50 0 JFAALO COc1ccc(-c2nnc3ccc(N4CCC(C(=O)N5CCN(c6cccc[nH+]6)CC5)CC4)nn32)cc1 ZINC000033260047 523266602 /nfs/dbraw/zinc/26/66/02/523266602.db2.gz ZBYLGKTUIHUTRC-UHFFFAOYSA-N 1 2 498.591 2.760 50 0 JFAALO COC(=O)C[C@@H]([NH2+]C1CCN(c2ccc(NC(=O)c3ccc(OC)cc3)cc2)CC1)C(=O)OC ZINC000020389098 523277392 /nfs/dbraw/zinc/27/73/92/523277392.db2.gz TVUGJKWUUNDNEF-JOCHJYFZSA-N 1 2 469.538 2.611 50 0 JFAALO COCCCN1C(=O)c2ccc(C(=O)N[C@H](c3[nH+]ccn3C)c3ccc(F)cc3)cc2C1=O ZINC000027417467 523294655 /nfs/dbraw/zinc/29/46/55/523294655.db2.gz CUTRWSBYEBMJQF-FQEVSTJZSA-N 1 2 450.470 2.711 50 0 JFAALO COc1ccc(/C=C(\NC(=O)c2ccc(OC)c(OC)c2)C(=O)NCCCn2cc[nH+]c2)cc1 ZINC000033432379 523382826 /nfs/dbraw/zinc/38/28/26/523382826.db2.gz DQNAOVHMYFZNPO-QNGOZBTKSA-N 1 2 464.522 2.886 50 0 JFAALO CCn1ccc2cc(S(=O)(=O)N3CCC[C@H](C(=O)N4CCN(c5cccc[nH+]5)CC4)C3)ccc21 ZINC000033267278 523495929 /nfs/dbraw/zinc/49/59/29/523495929.db2.gz OMEXZSGZXXOOEZ-NRFANRHFSA-N 1 2 481.622 2.806 50 0 JFAALO COc1ccc(C(=O)N2CCN(c3cc(C)[nH+]c(C(C)C)n3)CC2)cc1S(=O)(=O)N1CCCC1 ZINC000016103226 523650741 /nfs/dbraw/zinc/65/07/41/523650741.db2.gz LFXIQMDRFLFTNS-UHFFFAOYSA-N 1 2 487.626 2.664 50 0 JFAALO COCC[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C[C@@H](O)COCc1ccccc1 ZINC000036156564 523776762 /nfs/dbraw/zinc/77/67/62/523776762.db2.gz JXKDIYXOJREDBC-GOSISDBHSA-N 1 2 457.596 2.890 50 0 JFAALO COCC[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C[C@@H](O)COCc1ccccc1 ZINC000036156564 523776766 /nfs/dbraw/zinc/77/67/66/523776766.db2.gz JXKDIYXOJREDBC-GOSISDBHSA-N 1 2 457.596 2.890 50 0 JFAALO COc1ccc(C[N@H+](C)CC(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)cc1OC ZINC000036066097 524002019 /nfs/dbraw/zinc/00/20/19/524002019.db2.gz UZZQYCLXHHSICG-QZTJIDSGSA-N 1 2 491.610 2.572 50 0 JFAALO COc1ccc(C[N@@H+](C)CC(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)cc1OC ZINC000036066097 524002021 /nfs/dbraw/zinc/00/20/21/524002021.db2.gz UZZQYCLXHHSICG-QZTJIDSGSA-N 1 2 491.610 2.572 50 0 JFAALO COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)[C@H](C)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020478135 524023963 /nfs/dbraw/zinc/02/39/63/524023963.db2.gz FKKTZECZEMVPFB-INIZCTEOSA-N 1 2 494.548 2.837 50 0 JFAALO COc1ccccc1N1CC[NH+]([C@@H](c2cccs2)[C@H](C)NC(=O)C(=O)NCc2cccnc2)CC1 ZINC000020289701 524559714 /nfs/dbraw/zinc/55/97/14/524559714.db2.gz XQHFUKWHASEBBU-YADARESESA-N 1 2 493.633 2.836 50 0 JFAALO COc1ccc(OC)c([C@@H]2CCCN2C(=O)C[NH+]2CCN(CC(=O)Nc3cccc(F)c3)CC2)c1 ZINC000022786014 524893513 /nfs/dbraw/zinc/89/35/13/524893513.db2.gz FVGCEPWBGFANLA-QHCPKHFHSA-N 1 2 484.572 2.763 50 0 JFAALO Cc1ccc(N(CCCC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)S(C)(=O)=O)cc1 ZINC000013847475 524897997 /nfs/dbraw/zinc/89/79/97/524897997.db2.gz USQKEQLIDOJNEO-UHFFFAOYSA-N 1 2 473.595 2.614 50 0 JFAALO C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009670394 524913226 /nfs/dbraw/zinc/91/32/26/524913226.db2.gz ZGHIRMYRKJRWGI-SFHVURJKSA-N 1 2 496.589 2.922 50 0 JFAALO Cc1cc(N2CCN(C(=O)CN3c4cccc5cccc(c45)S3(=O)=O)CC2)nc(C(C)C)[nH+]1 ZINC000016103412 525073987 /nfs/dbraw/zinc/07/39/87/525073987.db2.gz JXTRHDBGYAGBTH-UHFFFAOYSA-N 1 2 465.579 2.919 50 0 JFAALO COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N[C@H](c3[nH+]ccn3C)c3ccc(Cl)cc3)C2=O)cc1 ZINC000021600997 525284049 /nfs/dbraw/zinc/28/40/49/525284049.db2.gz NISVZLFPEQUSLE-GBXCKJPGSA-N 1 2 481.940 2.755 50 0 JFAALO Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C[NH+]3CCOCC3)c3ccccc3)CC2)cc1 ZINC000016831017 525520779 /nfs/dbraw/zinc/52/07/79/525520779.db2.gz WZANZTGHJWTAAZ-DEOSSOPVSA-N 1 2 471.623 2.585 50 0 JFAALO COc1ccc2cc(CN(CCCN3CCCC3=O)C(=O)[C@H]3CCCO3)c(N3CCOCC3)[nH+]c2c1 ZINC000014968499 525625015 /nfs/dbraw/zinc/62/50/15/525625015.db2.gz FJXLVRKPXDFPTO-XMMPIXPASA-N 1 2 496.608 2.600 50 0 JFAALO COc1cccc(C[C@@H](C2CCN(C(=O)[C@@H](C)[NH+]3CCOCC3)CC2)N(C)C(=O)c2cccnc2)c1 ZINC000014993704 526072466 /nfs/dbraw/zinc/07/24/66/526072466.db2.gz KHEDTTJUAULCFD-RLWLMLJZSA-N 1 2 494.636 2.733 50 0 JFAALO COc1cccc(Cn2nc(C(=O)N3CCC[C@@H](O)C3)c3c2CC[N@H+](Cc2ccco2)C3)c1 ZINC000014752881 526109385 /nfs/dbraw/zinc/10/93/85/526109385.db2.gz CYEFTSXADOQPQD-LJQANCHMSA-N 1 2 450.539 2.688 50 0 JFAALO COc1cccc(Cn2nc(C(=O)N3CCC[C@@H](O)C3)c3c2CC[N@@H+](Cc2ccco2)C3)c1 ZINC000014752881 526109393 /nfs/dbraw/zinc/10/93/93/526109393.db2.gz CYEFTSXADOQPQD-LJQANCHMSA-N 1 2 450.539 2.688 50 0 JFAALO C[C@H](C(=O)Nc1ccccc1Sc1ccccc1)N1CC[NH+](CC(=O)N2CCOCC2)CC1 ZINC000022796933 526168346 /nfs/dbraw/zinc/16/83/46/526168346.db2.gz ACIQLIPWKDXLGI-HXUWFJFHSA-N 1 2 468.623 2.641 50 0 JFAALO Cc1ccc2c(c1)NC(=O)c1cc(S(=O)(=O)N3CCCC3)c(N3CC[NH+](C)CC3)cc1O2 ZINC000064986740 526172698 /nfs/dbraw/zinc/17/26/98/526172698.db2.gz MYNIKWFXXXTWSM-UHFFFAOYSA-N 1 2 456.568 2.889 50 0 JFAALO O=C(NCC[NH+]1CCOCC1)c1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1 ZINC000033028062 526320488 /nfs/dbraw/zinc/32/04/88/526320488.db2.gz VDVYSVXOTZJADU-UHFFFAOYSA-N 1 2 458.367 2.856 50 0 JFAALO O=C([C@@H]1CCCN(c2nc3cccnc3s2)C1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000033045120 526471679 /nfs/dbraw/zinc/47/16/79/526471679.db2.gz FDYXPYSOKKBBOZ-GOSISDBHSA-N 1 2 465.579 2.981 50 0 JFAALO O=C(NCCn1cc[nH+]c1)c1cc(NCCc2ccccc2)cc(S(=O)(=O)N2CCCC2)c1 ZINC000014741400 526473918 /nfs/dbraw/zinc/47/39/18/526473918.db2.gz FZQZBZRQWDSLHU-UHFFFAOYSA-N 1 2 467.595 2.752 50 0 JFAALO O=C(CCNC(=O)c1ccc(Br)cc1)N[C@@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000016830791 526504175 /nfs/dbraw/zinc/50/41/75/526504175.db2.gz HEXFVSNHJULVDN-FQEVSTJZSA-N 1 2 460.372 2.759 50 0 JFAALO O=C(CCNC(=O)c1ccc(Br)cc1)N[C@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000016830793 526504270 /nfs/dbraw/zinc/50/42/70/526504270.db2.gz HEXFVSNHJULVDN-HXUWFJFHSA-N 1 2 460.372 2.759 50 0 JFAALO O=C(CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)N(C1CC1)[C@@H]1CCS(=O)(=O)C1 ZINC000022793506 526766425 /nfs/dbraw/zinc/76/64/25/526766425.db2.gz GNVCZUQXWSBTIJ-XMMPIXPASA-N 1 2 467.635 2.572 50 0 JFAALO O=C(COCc1ccccc1)N1CC[NH+]([C@H](C(=O)NCc2ccc3c(c2)OCO3)C2CCCC2)CC1 ZINC000036252785 526939847 /nfs/dbraw/zinc/93/98/47/526939847.db2.gz LGZMLNLMYSLNMY-MHZLTWQESA-N 1 2 493.604 2.951 50 0 JFAALO O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000022786212 527057123 /nfs/dbraw/zinc/05/71/23/527057123.db2.gz ZDKXTUISHDNXDO-UHFFFAOYSA-N 1 2 484.556 2.986 50 0 JFAALO Cn1cc[nH+]c1[C@@H](NC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1ccccc1F ZINC000012520748 527450772 /nfs/dbraw/zinc/45/07/72/527450772.db2.gz HPRZAJUAGYBNQJ-NRFANRHFSA-N 1 2 481.553 2.626 50 0 JFAALO Cn1cc[nH+]c1[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(Cl)cc1 ZINC000012524808 527452995 /nfs/dbraw/zinc/45/29/95/527452995.db2.gz AYRLNSQRAPHXPM-FQEVSTJZSA-N 1 2 474.970 2.614 50 0 JFAALO Cn1cc[nH+]c1[C@H](NC(=O)c1cccc(NC(=O)CSc2nncn2C)c1)c1ccccc1 ZINC000023775988 527464373 /nfs/dbraw/zinc/46/43/73/527464373.db2.gz ITFPLXXWWYZPCL-HXUWFJFHSA-N 1 2 461.551 2.799 50 0 JFAALO Cc1nn(-c2ccc(-c3ccccc3)nn2)c(C)c1S(=O)(=O)N1CC[NH+](CC(C)C)CC1 ZINC000033308045 527518979 /nfs/dbraw/zinc/51/89/79/527518979.db2.gz VXMUYAJVPMISNZ-UHFFFAOYSA-N 1 2 454.600 2.908 50 0 JFAALO COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)C[N@@H+]1CCc2cc(OC)c(OC)cc2C1 ZINC000002096956 554041188 /nfs/dbraw/zinc/04/11/88/554041188.db2.gz SMVAGBRRERFNHW-UHFFFAOYSA-N 1 2 453.495 2.977 50 0 biogenic JFAALO COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)C[N@H+]1CCc2cc(OC)c(OC)cc2C1 ZINC000002096956 554041190 /nfs/dbraw/zinc/04/11/90/554041190.db2.gz SMVAGBRRERFNHW-UHFFFAOYSA-N 1 2 453.495 2.977 50 0 biogenic JFAALO NS(=O)(=O)c1ccc(NC(=O)CSc2[nH+]cnc3c2cnn3-c2ccc(Cl)cc2)cc1 ZINC000002447674 554215074 /nfs/dbraw/zinc/21/50/74/554215074.db2.gz ZEBICVZNRXZZGI-UHFFFAOYSA-N 1 2 474.955 2.847 50 0 JFAALO COc1cc2c(cc1OC)C[N@@H+]([C@H](C)C(=O)Nc1ccc(S(=O)(=O)N3CCCC3)cc1)CC2 ZINC000002653723 554269712 /nfs/dbraw/zinc/26/97/12/554269712.db2.gz GPHJORXVBFYYKG-QGZVFWFLSA-N 1 2 473.595 2.874 50 0 JFAALO COc1cc2c(cc1OC)C[N@H+]([C@H](C)C(=O)Nc1ccc(S(=O)(=O)N3CCCC3)cc1)CC2 ZINC000002653723 554269714 /nfs/dbraw/zinc/26/97/14/554269714.db2.gz GPHJORXVBFYYKG-QGZVFWFLSA-N 1 2 473.595 2.874 50 0 JFAALO CCOC(=O)c1c2c(sc1NC(=O)CSc1nnnn1-c1ccccc1)C[N@@H+](C)CC2 ZINC000002751196 554326459 /nfs/dbraw/zinc/32/64/59/554326459.db2.gz XTXHBVZHUNFILV-UHFFFAOYSA-N 1 2 458.569 2.619 50 0 JFAALO CCOC(=O)c1c2c(sc1NC(=O)CSc1nnnn1-c1ccccc1)C[N@H+](C)CC2 ZINC000002751196 554326462 /nfs/dbraw/zinc/32/64/62/554326462.db2.gz XTXHBVZHUNFILV-UHFFFAOYSA-N 1 2 458.569 2.619 50 0 JFAALO CN(c1ccc(OCC(=O)NCc2cn3ccccc3[nH+]2)cc1)S(=O)(=O)c1cccs1 ZINC000009115882 554903059 /nfs/dbraw/zinc/90/30/59/554903059.db2.gz CVNLRJLEYCEICL-UHFFFAOYSA-N 1 2 456.549 2.916 50 0 JFAALO Cc1nc2sccn2c(=O)c1S(=O)(=O)NCC1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000009116896 554905437 /nfs/dbraw/zinc/90/54/37/554905437.db2.gz CQKBWJKYYGRYKR-UHFFFAOYSA-N 1 2 467.016 2.908 50 0 JFAALO O=C(Cn1ccc2cc(S(=O)(=O)N3CCCCCC3)ccc21)N1CCN(c2cccc[nH+]2)CC1 ZINC000009276533 555048603 /nfs/dbraw/zinc/04/86/03/555048603.db2.gz XVAHGALTWLJWIR-UHFFFAOYSA-N 1 2 481.622 2.950 50 0 JFAALO CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3cn4ccccc4[nH+]3)n2N)c1 ZINC000009284260 555056875 /nfs/dbraw/zinc/05/68/75/555056875.db2.gz OWFPTFUGBCPNQG-UHFFFAOYSA-N 1 2 457.585 2.629 50 0 JFAALO C[C@H](NC(=O)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009338038 555105938 /nfs/dbraw/zinc/10/59/38/555105938.db2.gz DZGQHIJVYGDZAR-LAUBAEHRSA-N 1 2 454.552 2.821 50 0 JFAALO O=C(C[NH+]1CCC2(CC1)NC(=O)N(Cc1ccc(Cl)cc1)C2=O)Nc1ccc2c(c1)OCO2 ZINC000009419186 555186252 /nfs/dbraw/zinc/18/62/52/555186252.db2.gz KEJRVFDUEQYYAW-UHFFFAOYSA-N 1 2 470.913 2.594 50 0 JFAALO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(Cl)c3)CC2)=[NH+][C@@H]1c1ccccc1OC ZINC000009422814 555187940 /nfs/dbraw/zinc/18/79/40/555187940.db2.gz RXKKMOWJCICBBT-NHCUHLMSSA-N 1 2 470.957 2.877 50 0 JFAALO Cn1cccc1[C@H]1CCC[N@@H+]1CC(=O)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O ZINC000009459856 555227513 /nfs/dbraw/zinc/22/75/13/555227513.db2.gz FWGXLYFFQHVXMR-JOCHJYFZSA-N 1 2 457.534 2.689 50 0 JFAALO Cn1cccc1[C@H]1CCC[N@H+]1CC(=O)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O ZINC000009459856 555227517 /nfs/dbraw/zinc/22/75/17/555227517.db2.gz FWGXLYFFQHVXMR-JOCHJYFZSA-N 1 2 457.534 2.689 50 0 JFAALO Cc1cc(N2CCN(C(=O)CN3C(=O)N[C@@]4(C[C@H](C)CC(C)(C)C4)C3=O)CC2)nc(C(C)C)[nH+]1 ZINC000009498144 555282533 /nfs/dbraw/zinc/28/25/33/555282533.db2.gz IYOYMHDGMKTOPX-CRICUBBOSA-N 1 2 470.618 2.694 50 0 JFAALO Cc1cc(N2CCN(C(=O)CN3C(=O)N[C@]4(C[C@@H](C)CC(C)(C)C4)C3=O)CC2)nc(C(C)C)[nH+]1 ZINC000009498147 555282553 /nfs/dbraw/zinc/28/25/53/555282553.db2.gz IYOYMHDGMKTOPX-GKVSMKOHSA-N 1 2 470.618 2.694 50 0 JFAALO COc1ccc([C@@H]2c3ccc(O)cc3Oc3ncn(CC[NH+]4CCOCC4)c(=N)c32)cc1OC ZINC000013143860 555341348 /nfs/dbraw/zinc/34/13/48/555341348.db2.gz CKIJNYULGRTUOS-JOCHJYFZSA-N 1 2 464.522 2.703 50 0 JFAALO CC(C)(CNc1nc2cc3c(cc2nc1NS(=O)(=O)c1ccccc1)OCCO3)[NH+]1CCOCC1 ZINC000013146142 555344728 /nfs/dbraw/zinc/34/47/28/555344728.db2.gz WAAFZEIVWPGFJP-UHFFFAOYSA-N 1 2 499.593 2.725 50 0 JFAALO O=C(Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1)NCC[NH+]1CCOCC1 ZINC000009672350 555394168 /nfs/dbraw/zinc/39/41/68/555394168.db2.gz FTCSRJITHLKLNT-UHFFFAOYSA-N 1 2 472.394 2.785 50 0 JFAALO C[C@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@@H+]2CCC[C@H](c3nc4ccccc4s3)C2)C1=O ZINC000009602359 555428294 /nfs/dbraw/zinc/42/82/94/555428294.db2.gz SBFCICLPBDGNOB-UPCLLVRISA-N 1 2 463.563 2.974 50 0 JFAALO C[C@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@H+]2CCC[C@H](c3nc4ccccc4s3)C2)C1=O ZINC000009602359 555428298 /nfs/dbraw/zinc/42/82/98/555428298.db2.gz SBFCICLPBDGNOB-UPCLLVRISA-N 1 2 463.563 2.974 50 0 JFAALO COC(=O)c1c(OC[C@H]2CCCCO2)cc(=O)n2c1CC[N@H+](Cc1c(F)cccc1F)CC2 ZINC000019837083 555507077 /nfs/dbraw/zinc/50/70/77/555507077.db2.gz ZUXYKZQTCQMWKR-MRXNPFEDSA-N 1 2 462.493 2.919 50 0 JFAALO COC(=O)c1c(OC[C@H]2CCCCO2)cc(=O)n2c1CC[N@@H+](Cc1c(F)cccc1F)CC2 ZINC000019837083 555507078 /nfs/dbraw/zinc/50/70/78/555507078.db2.gz ZUXYKZQTCQMWKR-MRXNPFEDSA-N 1 2 462.493 2.919 50 0 JFAALO COC(=O)c1c(OC[C@@H]2CCCCO2)cc(=O)n2c1CC[N@H+](Cc1c(F)cccc1F)CC2 ZINC000019837081 555507275 /nfs/dbraw/zinc/50/72/75/555507275.db2.gz ZUXYKZQTCQMWKR-INIZCTEOSA-N 1 2 462.493 2.919 50 0 JFAALO COC(=O)c1c(OC[C@@H]2CCCCO2)cc(=O)n2c1CC[N@@H+](Cc1c(F)cccc1F)CC2 ZINC000019837081 555507278 /nfs/dbraw/zinc/50/72/78/555507278.db2.gz ZUXYKZQTCQMWKR-INIZCTEOSA-N 1 2 462.493 2.919 50 0 JFAALO COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1sc2nc3c(cc2c1N)C[N@@H+](C)CC3 ZINC000019853429 555512105 /nfs/dbraw/zinc/51/21/05/555512105.db2.gz PCUMWTZLLQSQJU-UHFFFAOYSA-N 1 2 456.524 2.923 50 0 JFAALO COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1sc2nc3c(cc2c1N)C[N@H+](C)CC3 ZINC000019853429 555512108 /nfs/dbraw/zinc/51/21/08/555512108.db2.gz PCUMWTZLLQSQJU-UHFFFAOYSA-N 1 2 456.524 2.923 50 0 JFAALO CN(C)S(=O)(=O)c1ccc(NC(=O)C[N@@H+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1 ZINC000009821914 555524145 /nfs/dbraw/zinc/52/41/45/555524145.db2.gz RMPOGPFPUXYJDU-HXUWFJFHSA-N 1 2 459.568 2.874 50 0 JFAALO CN(C)S(=O)(=O)c1ccc(NC(=O)C[N@H+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1 ZINC000009821914 555524148 /nfs/dbraw/zinc/52/41/48/555524148.db2.gz RMPOGPFPUXYJDU-HXUWFJFHSA-N 1 2 459.568 2.874 50 0 JFAALO O=C1C[C@@H]([NH+]2CCC(O)(c3ccc(Br)cc3)CC2)C(=O)N1c1ccc2c(c1)OCO2 ZINC000019877403 555524240 /nfs/dbraw/zinc/52/42/40/555524240.db2.gz JJYZIWFHTNPKMP-QGZVFWFLSA-N 1 2 473.323 2.793 50 0 JFAALO CCOc1ccc(Nc2nc(N)nc(CN3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)n2)cc1 ZINC000019899233 555534813 /nfs/dbraw/zinc/53/48/13/555534813.db2.gz KCHWQWWHJZJXGW-UHFFFAOYSA-N 1 2 463.542 2.643 50 0 JFAALO O=C(Nc1ccc(I)cc1C(=O)NCC[NH+]1CCOCC1)c1ccc(F)cc1 ZINC000019908626 555536845 /nfs/dbraw/zinc/53/68/45/555536845.db2.gz FXNXVUFRCLJOLP-UHFFFAOYSA-N 1 2 497.308 2.745 50 0 JFAALO CC(=O)Nc1ccc(-c2nnc(SCC(=O)N3CC[NH+](Cc4ccccc4)CC3)n2C)cc1 ZINC000019921110 555539851 /nfs/dbraw/zinc/53/98/51/555539851.db2.gz BOPRKHDZIRJTNN-UHFFFAOYSA-N 1 2 464.595 2.877 50 0 JFAALO Cc1ccc(CSC[C@H]2Nc3ccc(C(=O)NCC[NH+]4CCOCC4)cc3NC2=O)cc1 ZINC000019925640 555540894 /nfs/dbraw/zinc/54/08/94/555540894.db2.gz ILQHMCUXKHIXFX-JOCHJYFZSA-N 1 2 454.596 2.723 50 0 JFAALO CC(C)[C@]1(C)NC(c2nc3ccccc3cc2C(=O)N2CCN(c3cccc[nH+]3)CC2)=NC1=O ZINC000013693014 555588025 /nfs/dbraw/zinc/58/80/25/555588025.db2.gz UGHVNHBOJCBDDO-SANMLTNESA-N 1 2 456.550 2.883 50 0 JFAALO Brc1cccc([C@@H]2NC3=NCN(CC[NH+]4CCOCC4)CN3c3nc4ccccc4n32)c1 ZINC000020101444 555634070 /nfs/dbraw/zinc/63/40/70/555634070.db2.gz CLONTIOIHKSBIK-OAQYLSRUSA-N 1 2 496.413 2.674 50 0 JFAALO CC(C)(C)C(=O)COC(=O)c1cccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000013985375 555666855 /nfs/dbraw/zinc/66/68/55/555666855.db2.gz ABYUMHOTEHVUHX-UHFFFAOYSA-N 1 2 458.580 2.965 50 0 JFAALO CCOc1cc2c(cc1OCC)[C@@H]1[C@@H](C(=O)NCC[NH+]3CCOCC3)c3ccccc3C(=O)N1CC2 ZINC000020155357 555675695 /nfs/dbraw/zinc/67/56/95/555675695.db2.gz LGWDTBCYTAVJPI-IZZNHLLZSA-N 1 2 493.604 2.769 50 0 JFAALO CCOC(=O)c1cnn(-c2cc(=O)n(C)c3ccccc23)c1C[N@H+]1CCC[C@H](C(=O)OCC)C1 ZINC000020167419 555677688 /nfs/dbraw/zinc/67/76/88/555677688.db2.gz GRENPEIBBOQHEQ-KRWDZBQOSA-N 1 2 466.538 2.676 50 0 JFAALO CCOC(=O)c1cnn(-c2cc(=O)n(C)c3ccccc23)c1C[N@@H+]1CCC[C@H](C(=O)OCC)C1 ZINC000020167419 555677689 /nfs/dbraw/zinc/67/76/89/555677689.db2.gz GRENPEIBBOQHEQ-KRWDZBQOSA-N 1 2 466.538 2.676 50 0 JFAALO CCOC(=O)c1c(C)c(C(N)=O)sc1NC(=O)CN1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000020168039 555678271 /nfs/dbraw/zinc/67/82/71/555678271.db2.gz AYDNHSPMEMCRLN-UHFFFAOYSA-N 1 2 479.002 2.742 50 0 JFAALO O=c1[nH]n(-c2ccc(S(=O)(=O)N3CC[NH+](Cc4ccccc4)CC3)cc2)c(=O)c2ccccc21 ZINC000020178215 555683726 /nfs/dbraw/zinc/68/37/26/555683726.db2.gz YIFPSVSNHCMLCO-UHFFFAOYSA-N 1 2 476.558 2.598 50 0 JFAALO CC[N@H+](CCCNC(=O)CCNS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1cccc(C)c1 ZINC000020234838 555726799 /nfs/dbraw/zinc/72/67/99/555726799.db2.gz DGYGEMGSJLKPEV-UHFFFAOYSA-N 1 2 472.611 2.581 50 0 JFAALO CC[N@@H+](CCCNC(=O)CCNS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1cccc(C)c1 ZINC000020234838 555726802 /nfs/dbraw/zinc/72/68/02/555726802.db2.gz DGYGEMGSJLKPEV-UHFFFAOYSA-N 1 2 472.611 2.581 50 0 JFAALO Cn1cc[nH+]c1[C@H](NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1ccc(F)cc1 ZINC000010656339 555730691 /nfs/dbraw/zinc/73/06/91/555730691.db2.gz HCSVAINGXNLNBX-KSFYIVLOSA-N 1 2 450.470 2.589 50 0 JFAALO O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000014232719 555737912 /nfs/dbraw/zinc/73/79/12/555737912.db2.gz QMWILTOLIFUFSA-UHFFFAOYSA-N 1 2 469.607 2.754 50 0 JFAALO O=C(Cn1c(C[NH+]2CCCCC2)nc2scc(-c3cccs3)c2c1=O)N1CCNC1=O ZINC000014242604 555744595 /nfs/dbraw/zinc/74/45/95/555744595.db2.gz LIZOCYUZKPDYTC-UHFFFAOYSA-N 1 2 457.581 2.724 50 0 JFAALO O=C(CCSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)NCc1ccc(N2CCOCC2)[nH+]c1 ZINC000011153300 555764006 /nfs/dbraw/zinc/76/40/06/555764006.db2.gz JEUSKXNILXDOHJ-UHFFFAOYSA-N 1 2 485.635 2.645 50 0 JFAALO C[C@H](c1nnc(SCC(=O)N[C@]2(C)CCS(=O)(=O)C2)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000011415970 555778672 /nfs/dbraw/zinc/77/86/72/555778672.db2.gz NMOUMXCFQGUDDN-OPAMFIHVSA-N 1 2 495.646 2.739 50 0 JFAALO O=C(Cc1ccccc1)NCCn1ncc2c1nc[nH+]c2N1CCN(c2ccc(F)cc2)CC1 ZINC000011665982 555795576 /nfs/dbraw/zinc/79/55/76/555795576.db2.gz ALXAXRSQFHXHJL-UHFFFAOYSA-N 1 2 459.529 2.651 50 0 JFAALO O=C(NCCn1ncc2c1nc[nH+]c2N1CCN(c2ccc(F)cc2)CC1)c1ccccc1F ZINC000011665949 555795626 /nfs/dbraw/zinc/79/56/26/555795626.db2.gz DLBFAHFWRUQART-UHFFFAOYSA-N 1 2 463.492 2.861 50 0 JFAALO COc1ccc(CCC(=O)NCCn2ncc3c2nc[nH+]c3N2CCN(c3ccccc3)CC2)cc1 ZINC000011665999 555795708 /nfs/dbraw/zinc/79/57/08/555795708.db2.gz NUJYWEZIUHTDRW-UHFFFAOYSA-N 1 2 485.592 2.911 50 0 JFAALO O=C1Nc2ccc(Br)cc2[C@@]12[C@@H]1C(=O)N(CCc3ccccc3)C(=O)[C@@H]1[C@H]1CCC[N@@H+]12 ZINC000020566475 555820602 /nfs/dbraw/zinc/82/06/02/555820602.db2.gz YTUIYBXIVNHRGJ-MTXNFPGFSA-N 1 2 480.362 2.918 50 0 JFAALO O=C1Nc2ccc(Br)cc2[C@@]12[C@@H]1C(=O)N(CCc3ccccc3)C(=O)[C@@H]1[C@H]1CCC[N@H+]12 ZINC000020566475 555820606 /nfs/dbraw/zinc/82/06/06/555820606.db2.gz YTUIYBXIVNHRGJ-MTXNFPGFSA-N 1 2 480.362 2.918 50 0 JFAALO COc1ccc(C[N@@H+]2CCc3c(c(C(=O)NCc4ccccc4)nn3CCO)C2)c(OC)c1C ZINC000014536859 555826130 /nfs/dbraw/zinc/82/61/30/555826130.db2.gz IYYABNPUWJANKM-UHFFFAOYSA-N 1 2 464.566 2.689 50 0 JFAALO COc1ccc(C[N@H+]2CCc3c(c(C(=O)NCc4ccccc4)nn3CCO)C2)c(OC)c1C ZINC000014536859 555826132 /nfs/dbraw/zinc/82/61/32/555826132.db2.gz IYYABNPUWJANKM-UHFFFAOYSA-N 1 2 464.566 2.689 50 0 JFAALO O=C(NCCn1cc[nH+]c1)c1cc(NC[C@H]2CC=CCC2)cc(S(=O)(=O)N2CCCC2)c1 ZINC000014538843 555828577 /nfs/dbraw/zinc/82/85/77/555828577.db2.gz CQWQLRYTFDXLQZ-IBGZPJMESA-N 1 2 457.600 2.866 50 0 JFAALO CCc1ccc(CNc2cc(C(=O)NCCCn3cc[nH+]c3)cc(S(=O)(=O)N(C)C)c2)o1 ZINC000014539688 555829787 /nfs/dbraw/zinc/82/97/87/555829787.db2.gz AGDKJEJNRFWLOH-UHFFFAOYSA-N 1 2 459.572 2.721 50 0 JFAALO O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CC[N@@H+](Cc3cnn(-c4ccccc4Cl)c3)C[C@H]12 ZINC000014540676 555830815 /nfs/dbraw/zinc/83/08/15/555830815.db2.gz GMRDWJPZUXIPFX-LADGPHEKSA-N 1 2 488.979 2.761 50 0 JFAALO O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CC[N@H+](Cc3cnn(-c4ccccc4Cl)c3)C[C@H]12 ZINC000014540676 555830820 /nfs/dbraw/zinc/83/08/20/555830820.db2.gz GMRDWJPZUXIPFX-LADGPHEKSA-N 1 2 488.979 2.761 50 0 JFAALO COc1ccc(C[C@]2(CCC(=O)N3CC[NH+](Cc4ccccn4)CC3)CCC(=O)N2)c(F)c1 ZINC000014889089 555840903 /nfs/dbraw/zinc/84/09/03/555840903.db2.gz ITJPYBHWAVTCRN-RUZDIDTESA-N 1 2 454.546 2.545 50 0 JFAALO COc1cc(C[N@H+]2CCc3c(C(=O)N[C@@H](C)c4ccco4)c(OC)cc(=O)n3CC2)cc2c1OCO2 ZINC000020600831 555841745 /nfs/dbraw/zinc/84/17/45/555841745.db2.gz BHTPFEFIESYTHO-INIZCTEOSA-N 1 2 495.532 2.737 50 0 JFAALO COc1cc(C[N@@H+]2CCc3c(C(=O)N[C@@H](C)c4ccco4)c(OC)cc(=O)n3CC2)cc2c1OCO2 ZINC000020600831 555841747 /nfs/dbraw/zinc/84/17/47/555841747.db2.gz BHTPFEFIESYTHO-INIZCTEOSA-N 1 2 495.532 2.737 50 0 JFAALO COC(=O)c1cn([C@H]2C[C@@H](C(=O)NC3CCCCCC3)[N@H+](Cc3cccc(OC)c3)C2)nn1 ZINC000015001213 555846117 /nfs/dbraw/zinc/84/61/17/555846117.db2.gz DNKWRWGEAXSMIJ-UGKGYDQZSA-N 1 2 455.559 2.728 50 0 JFAALO COC(=O)c1cn([C@H]2C[C@@H](C(=O)NC3CCCCCC3)[N@@H+](Cc3cccc(OC)c3)C2)nn1 ZINC000015001213 555846122 /nfs/dbraw/zinc/84/61/22/555846122.db2.gz DNKWRWGEAXSMIJ-UGKGYDQZSA-N 1 2 455.559 2.728 50 0 JFAALO CC[NH+]1CCN(CCNC(=O)C2CCC(Cn3c(=O)c4ccccc4[nH]c3=S)CC2)CC1 ZINC000020644731 555846573 /nfs/dbraw/zinc/84/65/73/555846573.db2.gz IFWKFEUEDMRJNL-UHFFFAOYSA-N 1 2 457.644 2.619 50 0 JFAALO COc1cc(=O)n2c(c1C(=O)N1CCC[C@H](O)C1)CC[N@@H+](Cc1nc(-c3ccccc3)cs1)CC2 ZINC000015005442 555850115 /nfs/dbraw/zinc/85/01/15/555850115.db2.gz BQAHXGGIQKBVBS-IBGZPJMESA-N 1 2 494.617 2.636 50 0 JFAALO COc1cc(=O)n2c(c1C(=O)N1CCC[C@H](O)C1)CC[N@H+](Cc1nc(-c3ccccc3)cs1)CC2 ZINC000015005442 555850117 /nfs/dbraw/zinc/85/01/17/555850117.db2.gz BQAHXGGIQKBVBS-IBGZPJMESA-N 1 2 494.617 2.636 50 0 JFAALO Cc1cc(N2C(=O)CCS2(=O)=O)ccc1S(=O)(=O)Nc1ccc([NH+]2CCCCC2)cc1 ZINC000011904673 555853059 /nfs/dbraw/zinc/85/30/59/555853059.db2.gz XMPGOBNOJOSEQX-UHFFFAOYSA-N 1 2 463.581 2.853 50 0 JFAALO Cc1cc(=O)c(C(=O)NCc2ccccc2C[NH+]2CCOCC2)nn1-c1ccccc1Cl ZINC000022096063 555873637 /nfs/dbraw/zinc/87/36/37/555873637.db2.gz MKTNSHKIZUONQP-UHFFFAOYSA-N 1 2 452.942 2.957 50 0 JFAALO CC[C@H](C)N(C(=O)CSc1[nH+]cnc2c1cnn2-c1ccccc1)[C@H]1CCS(=O)(=O)C1 ZINC000015088362 555875767 /nfs/dbraw/zinc/87/57/67/555875767.db2.gz WENGYJNRNYKKRW-RDJZCZTQSA-N 1 2 459.597 2.722 50 0 JFAALO C[C@@H](C(=O)Nc1ccc(OCc2ccccc2)cc1)N1CC[NH+](CC(=O)N2CCCC2)CC1 ZINC000022226185 555885943 /nfs/dbraw/zinc/88/59/43/555885943.db2.gz QQFKPYRQMRQLLJ-NRFANRHFSA-N 1 2 450.583 2.833 50 0 JFAALO COCC(=O)N[C@@H](CC(C)C)c1nnc2n1CC[N@@H+](Cc1ccc(OC)c(OC)c1Cl)CC2 ZINC000012040581 555893214 /nfs/dbraw/zinc/89/32/14/555893214.db2.gz XHCBTIVNNJOQPS-KRWDZBQOSA-N 1 2 480.009 2.857 50 0 JFAALO COCC(=O)N[C@@H](CC(C)C)c1nnc2n1CC[N@H+](Cc1ccc(OC)c(OC)c1Cl)CC2 ZINC000012040581 555893216 /nfs/dbraw/zinc/89/32/16/555893216.db2.gz XHCBTIVNNJOQPS-KRWDZBQOSA-N 1 2 480.009 2.857 50 0 JFAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1cccc(C(=O)NCc4ccccc4)c1)[N@H+](C)CC3)OCO2 ZINC000015415413 555907311 /nfs/dbraw/zinc/90/73/11/555907311.db2.gz HVFCZNSWASHPPP-HSZRJFAPSA-N 1 2 498.543 2.907 50 0 biogenic JFAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1cccc(C(=O)NCc4ccccc4)c1)[N@@H+](C)CC3)OCO2 ZINC000015415413 555907314 /nfs/dbraw/zinc/90/73/14/555907314.db2.gz HVFCZNSWASHPPP-HSZRJFAPSA-N 1 2 498.543 2.907 50 0 biogenic JFAALO COc1ccc(C(=O)NCC[NH+]2CCOCC2)cc1S(=O)(=O)Nc1cc(Cl)ccc1Cl ZINC000015592771 555917503 /nfs/dbraw/zinc/91/75/03/555917503.db2.gz DJGBJLBMKDYGGE-UHFFFAOYSA-N 1 2 488.393 2.865 50 0 JFAALO O=C(C[C@]1(c2ccccc2)CC(=O)N(CCn2cc[nH+]c2)C1=O)N(CC1CCC1)C[C@H]1CCCO1 ZINC000012151195 555923798 /nfs/dbraw/zinc/92/37/98/555923798.db2.gz XXXBKMCBNYHZNU-YIXXDRMTSA-N 1 2 478.593 2.778 50 0 JFAALO Cn1ccnc1SCC(=O)Nc1ccc(C(=O)N2CC[NH+](Cc3ccncc3)CC2)cc1 ZINC000022356833 555924482 /nfs/dbraw/zinc/92/44/82/555924482.db2.gz HERSQVLWCHSOLC-UHFFFAOYSA-N 1 2 450.568 2.504 50 0 JFAALO O=C(CSc1nc(CN2CCOCC2)nc2ccccc21)N1CC[NH+](Cc2ccccc2)CC1 ZINC000022373968 555927215 /nfs/dbraw/zinc/92/72/15/555927215.db2.gz DSKAIOKGNKZZCB-UHFFFAOYSA-N 1 2 477.634 2.899 50 0 JFAALO O=C(CSc1nc2ccccc2c(=O)n1CCC[NH+]1CCOCC1)NC(=O)Nc1ccccc1F ZINC000022406723 555929649 /nfs/dbraw/zinc/92/96/49/555929649.db2.gz UBMVXFNAYAPADV-UHFFFAOYSA-N 1 2 499.568 2.698 50 0 JFAALO O=C(C[C@]1(c2ccccc2F)CC(=O)N(C2CCCC2)C1=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000012185404 555936737 /nfs/dbraw/zinc/93/67/37/555936737.db2.gz GDCVMRFUKSBGON-AREMUKBSSA-N 1 2 464.541 2.899 50 0 JFAALO CCc1nc2n(n1)C(=O)C([C@@H](c1cccc(C(F)(F)F)c1)N1CC[NH+](CCO)CC1)S2 ZINC000022854616 555961211 /nfs/dbraw/zinc/96/12/11/555961211.db2.gz JGLNHGFIQJAXIW-MRXNPFEDSA-N 1 2 455.506 2.777 50 0 JFAALO O=C(CSc1nc(=O)n(CC[NH+]2CCOCC2)c2c1CCC2)Nc1ccc(C(F)(F)F)cc1 ZINC000022908827 555965627 /nfs/dbraw/zinc/96/56/27/555965627.db2.gz SKDPNTZJRWWYTO-UHFFFAOYSA-N 1 2 482.528 2.814 50 0 JFAALO O=C(CSc1nc(=O)n(CC[NH+]2CCOCC2)c2c1CCCC2)Nc1cccc(Cl)c1 ZINC000022909120 555966350 /nfs/dbraw/zinc/96/63/50/555966350.db2.gz JQCXAXVTAYRWOX-UHFFFAOYSA-N 1 2 463.003 2.839 50 0 JFAALO Cc1cc(C)cc(NC(=O)CSc2nc(=O)n(CC[NH+]3CCOCC3)c3c2CCCC3)c1 ZINC000022909198 555966793 /nfs/dbraw/zinc/96/67/93/555966793.db2.gz KBEDOFZNIQBZHY-UHFFFAOYSA-N 1 2 456.612 2.802 50 0 JFAALO C[C@@H](C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)N(c1ccc(Cl)cc1)S(C)(=O)=O ZINC000012380423 555968888 /nfs/dbraw/zinc/96/88/88/555968888.db2.gz WJWHTECXJVFVSA-INIZCTEOSA-N 1 2 479.986 2.568 50 0 JFAALO Cc1sc2nc(CN3CC[NH+]([C@H](C)C(=O)Nc4ccc5c(c4)OCCO5)CC3)[nH]c(=O)c2c1C ZINC000022918905 555972773 /nfs/dbraw/zinc/97/27/73/555972773.db2.gz GPVLYEWVRYDJNX-OAHLLOKOSA-N 1 2 483.594 2.517 50 0 JFAALO O=C1CCSc2ccc(S(=O)(=O)N(CCC[NH+]3CCOCC3)Cc3ccco3)cc2N1 ZINC000015731033 555973507 /nfs/dbraw/zinc/97/35/07/555973507.db2.gz VBIUVKCIBJVSPK-UHFFFAOYSA-N 1 2 465.597 2.627 50 0 JFAALO Cc1sc2nc(CN3CC[NH+](CC(=O)NCCc4c[nH]c5ccccc45)CC3)[nH]c(=O)c2c1C ZINC000022920187 555973762 /nfs/dbraw/zinc/97/37/62/555973762.db2.gz FZCRGORLXRMYMH-UHFFFAOYSA-N 1 2 478.622 2.559 50 0 JFAALO O=C(CN1CC[NH+](CC(=O)N2CCCCCC2)CC1)N[C@H](c1cccs1)c1ccccc1 ZINC000022920270 555974212 /nfs/dbraw/zinc/97/42/12/555974212.db2.gz LMNVIMGKSNSLLR-VWLOTQADSA-N 1 2 454.640 2.974 50 0 JFAALO CCOC(=O)c1sc2nc([C@H](C)N3CC[NH+](Cc4cn5ccccc5n4)CC3)[nH]c(=O)c2c1C ZINC000022924786 555977070 /nfs/dbraw/zinc/97/70/70/555977070.db2.gz MYYDTWMLOPTCDF-INIZCTEOSA-N 1 2 480.594 2.996 50 0 JFAALO CCOC(=O)c1c2cc(OC[C@H](O)C[NH+]3CCN(CCO)CC3)ccc2oc1-c1ccccc1 ZINC000022927919 555978519 /nfs/dbraw/zinc/97/85/19/555978519.db2.gz FFQWHBQDWDLBEX-HXUWFJFHSA-N 1 2 468.550 2.626 50 0 JFAALO C[C@H](C(=O)Nc1cccc(Br)c1)N1CC[NH+](CC(=O)N2CCCCCC2)CC1 ZINC000022929844 555982879 /nfs/dbraw/zinc/98/28/79/555982879.db2.gz WTTDGIOQIQKEPR-QGZVFWFLSA-N 1 2 451.409 2.796 50 0 JFAALO CC[C@@H](NC(=O)CN1CC[NH+](CC(=O)N2CCCCC2)CC1)c1ccc(Br)cc1 ZINC000022930387 555983514 /nfs/dbraw/zinc/98/35/14/555983514.db2.gz PDUQVNLBRDNULX-HXUWFJFHSA-N 1 2 465.436 2.647 50 0 JFAALO O=C(C1CCN(c2nc3cccnc3s2)CC1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000015770083 555988372 /nfs/dbraw/zinc/98/83/72/555988372.db2.gz CRGBPWPILFNBSU-UHFFFAOYSA-N 1 2 465.579 2.981 50 0 JFAALO CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N[C@@H](c2[nH+]ccn2C)c2ccccc2F)cc1 ZINC000012548304 556025893 /nfs/dbraw/zinc/02/58/93/556025893.db2.gz SPROVSHTKQFGGN-HXUWFJFHSA-N 1 2 480.587 2.658 50 0 JFAALO O=C(/C=C/c1ccc(OCc2cn3ccccc3n2)cc1)N1CC[NH+](CC(=O)N2CCCC2)CC1 ZINC000012549703 556030023 /nfs/dbraw/zinc/03/00/23/556030023.db2.gz NIILLMRRVZOFNL-DHZHZOJOSA-N 1 2 473.577 2.693 50 0 JFAALO COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3[nH+]ccn3C)c3ccccc3F)CC2)cc1 ZINC000012550877 556032341 /nfs/dbraw/zinc/03/23/41/556032341.db2.gz GKOGNZYPTWCOJC-QFIPXVFZSA-N 1 2 486.569 2.874 50 0 JFAALO COCc1ccc(C[N@H+]2CCc3c(C(=O)NCc4cccc(OC)c4)c(OC)cc(=O)n3CC2)o1 ZINC000023337310 556046778 /nfs/dbraw/zinc/04/67/78/556046778.db2.gz SHRRJQLACZYWPB-UHFFFAOYSA-N 1 2 481.549 2.593 50 0 JFAALO COCc1ccc(C[N@@H+]2CCc3c(C(=O)NCc4cccc(OC)c4)c(OC)cc(=O)n3CC2)o1 ZINC000023337310 556046783 /nfs/dbraw/zinc/04/67/83/556046783.db2.gz SHRRJQLACZYWPB-UHFFFAOYSA-N 1 2 481.549 2.593 50 0 JFAALO COc1ccc([C@H](NC(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)c2[nH+]ccn2C)cc1 ZINC000012559104 556049286 /nfs/dbraw/zinc/04/92/86/556049286.db2.gz DZBJAJADXQWMPT-QFIPXVFZSA-N 1 2 486.569 2.874 50 0 JFAALO Cc1cc(Br)ccc1NC(=O)CN1CC[NH+](CC(=O)N2C[C@H](C)C[C@@H](C)C2)CC1 ZINC000023371121 556049865 /nfs/dbraw/zinc/04/98/65/556049865.db2.gz SOFRLBYQMVDERV-IAGOWNOFSA-N 1 2 465.436 2.818 50 0 JFAALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)Oc3ccc(Br)cc3F)c2)CC1 ZINC000015925009 556069715 /nfs/dbraw/zinc/06/97/15/556069715.db2.gz ACQKXGNAJXOIRM-UHFFFAOYSA-N 1 2 457.321 2.744 50 0 JFAALO COc1ccc(-c2cnc3ncnn3c2N2CC[NH+](CC(=O)N(C)c3ccccc3)CC2)cc1 ZINC000023461858 556072870 /nfs/dbraw/zinc/07/28/70/556072870.db2.gz IXCUNBRBBZUBAU-UHFFFAOYSA-N 1 2 457.538 2.585 50 0 JFAALO COc1ccc(NC(=O)CC[NH+]2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1 ZINC000015935547 556073199 /nfs/dbraw/zinc/07/31/99/556073199.db2.gz VAISLKHVLBPRTI-UHFFFAOYSA-N 1 2 482.400 2.793 50 0 JFAALO Cn1cc[nH+]c1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccccc1 ZINC000012575061 556075026 /nfs/dbraw/zinc/07/50/26/556075026.db2.gz FPGLGCTUBSSTPW-NRFANRHFSA-N 1 2 456.543 2.866 50 0 JFAALO Cc1cccc(N2CC[NH+](CC(=O)N3CCCc4cc(S(=O)(=O)N(C)C)ccc43)CC2)c1C ZINC000012588678 556085323 /nfs/dbraw/zinc/08/53/23/556085323.db2.gz BSWDZGHNURGUKG-UHFFFAOYSA-N 1 2 470.639 2.655 50 0 JFAALO COc1ccc(C[NH+]2CCN(C(=O)CN3C(=O)[C@H](C)N(c4ccc(C)cc4)C3=O)CC2)cc1F ZINC000023738395 556086926 /nfs/dbraw/zinc/08/69/26/556086926.db2.gz DEDBHMLFFOBDRL-SFHVURJKSA-N 1 2 468.529 2.644 50 0 JFAALO Cc1ccc([C@H](C[NH+]2CCOCC2)NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 ZINC000023866332 556094801 /nfs/dbraw/zinc/09/48/01/556094801.db2.gz HARRWIOSNFWCSD-QHCPKHFHSA-N 1 2 457.596 2.583 50 0 JFAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000023872921 556095739 /nfs/dbraw/zinc/09/57/39/556095739.db2.gz ZRFLCPHOKMHXNG-QFIPXVFZSA-N 1 2 478.014 2.642 50 0 JFAALO COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CC[NH+](Cc2ccncc2)CC1 ZINC000023873022 556096173 /nfs/dbraw/zinc/09/61/73/556096173.db2.gz NNXLXIKZFMYHGO-UHFFFAOYSA-N 1 2 472.611 2.613 50 0 JFAALO O=C(CSc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cn1)c1ccc[nH]1 ZINC000023908302 556100020 /nfs/dbraw/zinc/10/00/20/556100020.db2.gz DYVCOUJOMKCHCM-UHFFFAOYSA-N 1 2 456.593 2.891 50 0 JFAALO CC(C)c1ccc(-n2nnnc2SCC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000023935809 556102044 /nfs/dbraw/zinc/10/20/44/556102044.db2.gz REELUORYIAOZNV-UHFFFAOYSA-N 1 2 480.594 2.951 50 0 JFAALO C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)C1=O ZINC000023955622 556103978 /nfs/dbraw/zinc/10/39/78/556103978.db2.gz PYWCGWYHTPMRNA-GDLZYMKVSA-N 1 2 498.583 2.886 50 0 JFAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)c1cccc(S(=O)(=O)NCc2ccccc2)c1 ZINC000023955873 556104311 /nfs/dbraw/zinc/10/43/11/556104311.db2.gz DINDBVOVUVOJBU-UHFFFAOYSA-N 1 2 479.602 2.927 50 0 JFAALO CCn1c(C[NH+]2CCC(n3c4ccccc4[nH]c3=O)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000023956995 556106154 /nfs/dbraw/zinc/10/61/54/556106154.db2.gz HPSVZFXVGFRXPL-UHFFFAOYSA-N 1 2 482.610 2.787 50 0 JFAALO CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CC[NH+]([C@@H](C(N)=O)c3ccccc3)CC2)nc1 ZINC000023990135 556114371 /nfs/dbraw/zinc/11/43/71/556114371.db2.gz VKCKXAIFAHTOTL-XMMPIXPASA-N 1 2 479.606 2.645 50 0 JFAALO O=C(NCc1cn2ccccc2n1)c1cccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000023995715 556115685 /nfs/dbraw/zinc/11/56/85/556115685.db2.gz XHLJYYQDIZHKID-UHFFFAOYSA-N 1 2 489.601 2.771 50 0 JFAALO O=C(c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000023995914 556115764 /nfs/dbraw/zinc/11/57/64/556115764.db2.gz LQKQBFSQQLPNFX-UHFFFAOYSA-N 1 2 475.998 2.674 50 0 JFAALO COc1ccc([C@@H](NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)c2[nH+]ccn2C)cc1 ZINC000024025935 556117416 /nfs/dbraw/zinc/11/74/16/556117416.db2.gz DEWFDSYJCIGGRU-FXAWDEMLSA-N 1 2 474.608 2.797 50 0 JFAALO CCCCOc1ccc(C(=O)NCC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000012864678 556119877 /nfs/dbraw/zinc/11/98/77/556119877.db2.gz PVTSBSRDGZVIKU-UHFFFAOYSA-N 1 2 453.539 2.668 50 0 JFAALO C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)C[N@@H+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)C1=O ZINC000012911771 556130690 /nfs/dbraw/zinc/13/06/90/556130690.db2.gz BAIVIWRQTUGRNN-ZBLYBZFDSA-N 1 2 492.576 2.959 50 0 JFAALO C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)C[N@H+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)C1=O ZINC000012911771 556130691 /nfs/dbraw/zinc/13/06/91/556130691.db2.gz BAIVIWRQTUGRNN-ZBLYBZFDSA-N 1 2 492.576 2.959 50 0 JFAALO O=C(CSc1nnc(N2CCCC2)n1C[C@@H]1CCCO1)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000024574721 556136851 /nfs/dbraw/zinc/13/68/51/556136851.db2.gz FFTAWVBNBODHNT-NRFANRHFSA-N 1 2 486.642 2.620 50 0 JFAALO COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCC[N@H+](CC(=O)N(C)C)CC2)cc1 ZINC000024712301 556146559 /nfs/dbraw/zinc/14/65/59/556146559.db2.gz MUQXKCDVKQMJDG-UHFFFAOYSA-N 1 2 461.566 2.784 50 0 JFAALO COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCC[N@@H+](CC(=O)N(C)C)CC2)cc1 ZINC000024712301 556146562 /nfs/dbraw/zinc/14/65/62/556146562.db2.gz MUQXKCDVKQMJDG-UHFFFAOYSA-N 1 2 461.566 2.784 50 0 JFAALO COc1ccc(CNC(=O)C(=O)NC[C@@H](c2cccnc2)[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000016953731 556184647 /nfs/dbraw/zinc/18/46/47/556184647.db2.gz NGKNFNLMKBYCSV-VWLOTQADSA-N 1 2 491.567 2.525 50 0 JFAALO COc1cccc(NC(=O)Cn2cc(OC)c(=O)cc2C[NH+]2CCN(c3ccc(F)cc3)CC2)c1 ZINC000016960458 556190918 /nfs/dbraw/zinc/19/09/18/556190918.db2.gz YQMQZAURGAGIAT-UHFFFAOYSA-N 1 2 480.540 2.966 50 0 JFAALO COc1cn(CC(=O)NCc2ccc(F)cc2)c(C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1=O ZINC000016974570 556193336 /nfs/dbraw/zinc/19/33/36/556193336.db2.gz TTYSOGYINQNJAJ-UHFFFAOYSA-N 1 2 482.531 2.774 50 0 JFAALO CCOc1ccc(C(=O)N[C@H](C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C(C)C)cc1 ZINC000025425259 556214942 /nfs/dbraw/zinc/21/49/42/556214942.db2.gz FPWYKELVCMKFGS-DEOSSOPVSA-N 1 2 467.566 2.913 50 0 JFAALO CC[C@H](C)NC(=O)CSc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cn1 ZINC000025562647 556221432 /nfs/dbraw/zinc/22/14/32/556221432.db2.gz IRQQKAFWCLPZCG-SFHVURJKSA-N 1 2 462.641 2.595 50 0 JFAALO COC(=O)c1ccc(CNC(=O)[C@H](C)[NH+]2CCN([C@H](C)c3nc(Cc4ccccc4)no3)CC2)cc1 ZINC000026636062 556258465 /nfs/dbraw/zinc/25/84/65/556258465.db2.gz FRUMOTIMHXRHQH-VQTJNVASSA-N 1 2 491.592 2.831 50 0 JFAALO CC(C)(CNC(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)[NH+]1CCOCC1 ZINC000013102111 556302914 /nfs/dbraw/zinc/30/29/14/556302914.db2.gz OBCVVTVQPWOSDU-UHFFFAOYSA-N 1 2 451.976 2.981 50 0 JFAALO O=C1C[C@@H]([NH+]2CCN(c3ccc(F)cc3)CC2)C(=O)N1c1ccc(I)cc1 ZINC000018250359 556316306 /nfs/dbraw/zinc/31/63/06/556316306.db2.gz QOAZIGSWVVDBGA-GOSISDBHSA-N 1 2 479.293 2.884 50 0 JFAALO O=C(Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000013121398 556337501 /nfs/dbraw/zinc/33/75/01/556337501.db2.gz VWEQDDZOICWMLS-UHFFFAOYSA-N 1 2 454.527 2.913 50 0 JFAALO C[C@H](NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)NCc1ccc(Cn2cc[nH+]c2)cc1 ZINC000028695488 556339978 /nfs/dbraw/zinc/33/99/78/556339978.db2.gz IJPKWSGRNAVSKG-HNNXBMFYSA-N 1 2 466.485 2.933 50 0 JFAALO COc1cc(OC)cc([C@@H](NC(=O)CCNS(=O)(=O)c2ccc(C)c(C)c2)c2[nH+]ccn2C)c1 ZINC000029130039 556347282 /nfs/dbraw/zinc/34/72/82/556347282.db2.gz CJJOLYXKSLNFNX-HSZRJFAPSA-N 1 2 486.594 2.628 50 0 JFAALO Cc1cnc(SCC[NH+]2CCOCC2)nc1[C@H]1CCCN(C(=O)[C@@H]2Cc3ccccc3O2)C1 ZINC000019739833 556363621 /nfs/dbraw/zinc/36/36/21/556363621.db2.gz GDCWXJLZVKIVDW-UNMCSNQZSA-N 1 2 468.623 2.919 50 0 JFAALO C[C@@]1(C2CCN(C(=O)[C@@H](c3ccccc3)C3CCCC3)CC2)NC(=O)N(CC[NH+]2CCOCC2)C1=O ZINC000019744169 556365621 /nfs/dbraw/zinc/36/56/21/556365621.db2.gz XRRYIIXOODGWNZ-CUBQBAPOSA-N 1 2 496.652 2.842 50 0 JFAALO COc1cc2c(cc1OC)C[N@@H+]([C@H](C)C(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C)CC2 ZINC000030674289 556369715 /nfs/dbraw/zinc/36/97/15/556369715.db2.gz MDHDTLOOOLVARK-MRXNPFEDSA-N 1 2 461.584 2.648 50 0 JFAALO COc1cc2c(cc1OC)C[N@H+]([C@H](C)C(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C)CC2 ZINC000030674289 556369716 /nfs/dbraw/zinc/36/97/16/556369716.db2.gz MDHDTLOOOLVARK-MRXNPFEDSA-N 1 2 461.584 2.648 50 0 JFAALO Cn1c(CCNC(=O)C2(c3ccc(Cl)cc3)CCC2)nnc1SCC[NH+]1CCOCC1 ZINC000019800319 556377198 /nfs/dbraw/zinc/37/71/98/556377198.db2.gz GHUAQWVFHYBIPN-UHFFFAOYSA-N 1 2 464.035 2.673 50 0 JFAALO O=C(C[C@@H]1C(=O)N(c2ccc(F)cc2)C(=S)N1CC[NH+]1CCOCC1)Nc1ccc(F)cc1 ZINC000019809436 556380236 /nfs/dbraw/zinc/38/02/36/556380236.db2.gz GFWQZMKOVTUOIO-HXUWFJFHSA-N 1 2 474.533 2.628 50 0 JFAALO CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=S)N2CC[NH+]2CCOCC2)cc1 ZINC000019810021 556380534 /nfs/dbraw/zinc/38/05/34/556380534.db2.gz ODQFOTPJIZJIKM-JOCHJYFZSA-N 1 2 482.606 2.748 50 0 JFAALO CCC[N@H+](CC(=O)Nc1ccc(C)c(S(=O)(=O)N(C)C)c1)CC(=O)Nc1ccccc1C ZINC000032654922 556466199 /nfs/dbraw/zinc/46/61/99/556466199.db2.gz QSTAKPOEAHOUGP-UHFFFAOYSA-N 1 2 460.600 2.843 50 0 JFAALO CCC[N@@H+](CC(=O)Nc1ccc(C)c(S(=O)(=O)N(C)C)c1)CC(=O)Nc1ccccc1C ZINC000032654922 556466202 /nfs/dbraw/zinc/46/62/02/556466202.db2.gz QSTAKPOEAHOUGP-UHFFFAOYSA-N 1 2 460.600 2.843 50 0 JFAALO COc1ccc(C[NH+]2CCN(C(=O)CN(C)S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1OC ZINC000032722602 556475855 /nfs/dbraw/zinc/47/58/55/556475855.db2.gz WNIZAIQNAHKXGI-UHFFFAOYSA-N 1 2 497.617 2.822 50 0 JFAALO Cc1ccc([C@H](C[NH+]2CCOCC2)NC(=O)c2cccc(S(=O)(=O)NC(C)(C)C)c2)cc1 ZINC000032781556 556494047 /nfs/dbraw/zinc/49/40/47/556494047.db2.gz HJELTEZORAOPGP-QFIPXVFZSA-N 1 2 459.612 2.875 50 0 JFAALO COCCCN1C(=O)c2ccc(C(=O)N[C@@H](c3[nH+]ccn3C)c3cccc(F)c3)cc2C1=O ZINC000032842292 556508409 /nfs/dbraw/zinc/50/84/09/556508409.db2.gz QHTFNIWWCOSXIY-HXUWFJFHSA-N 1 2 450.470 2.711 50 0 JFAALO Cc1cc(C)c(NC(=O)CNC(=O)C[N@@H+]2CCC[C@H](c3nnc4n3CCCCC4)C2)c(C)c1 ZINC000032894956 556525145 /nfs/dbraw/zinc/52/51/45/556525145.db2.gz CWVUFPBDVYBPBL-FQEVSTJZSA-N 1 2 452.603 2.864 50 0 JFAALO Cc1cc(C)c(NC(=O)CNC(=O)C[N@H+]2CCC[C@H](c3nnc4n3CCCCC4)C2)c(C)c1 ZINC000032894956 556525148 /nfs/dbraw/zinc/52/51/48/556525148.db2.gz CWVUFPBDVYBPBL-FQEVSTJZSA-N 1 2 452.603 2.864 50 0 JFAALO C[N@H+](CC(=O)N(CCC(N)=O)Cc1ccccc1)[C@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O ZINC000032911845 556536535 /nfs/dbraw/zinc/53/65/35/556536535.db2.gz BWNBJACJEBNPBA-UGKGYDQZSA-N 1 2 450.366 2.788 50 0 JFAALO C[N@@H+](CC(=O)N(CCC(N)=O)Cc1ccccc1)[C@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O ZINC000032911845 556536539 /nfs/dbraw/zinc/53/65/39/556536539.db2.gz BWNBJACJEBNPBA-UGKGYDQZSA-N 1 2 450.366 2.788 50 0 JFAALO Cc1noc(/C=C/[NH+](C)C)c1S(=O)(=O)N1CCC[C@H](C(=O)NCc2ccc(Cl)cc2)C1 ZINC000049694164 563203170 /nfs/dbraw/zinc/20/31/70/563203170.db2.gz WXGVUXIMTOUZLU-JICACKBISA-N 1 2 466.991 2.886 50 0 JFAALO COc1ccc(CN(C)C(=O)C[C@H]2C(=O)NCC[N@H+]2Cc2cccc(F)c2)c2cccnc12 ZINC000055071363 569590651 /nfs/dbraw/zinc/59/06/51/569590651.db2.gz PZVHZGCOHHZDMP-NRFANRHFSA-N 1 2 450.514 2.732 50 0 JFAALO COc1ccc(CN(C)C(=O)C[C@H]2C(=O)NCC[N@@H+]2Cc2cccc(F)c2)c2cccnc12 ZINC000055071363 569590653 /nfs/dbraw/zinc/59/06/53/569590653.db2.gz PZVHZGCOHHZDMP-NRFANRHFSA-N 1 2 450.514 2.732 50 0 JFAALO COc1ccc(CCNC(=O)C(=O)NC[C@@H](c2ccco2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000056945277 569592622 /nfs/dbraw/zinc/59/26/22/569592622.db2.gz ILZCAALSYBLKKS-DEOSSOPVSA-N 1 2 476.577 2.627 50 0 JFAALO CC(=O)c1ccc(N2C(=O)C[C@@H]([NH+]3CCC(n4nnc(-c5cccs5)n4)CC3)C2=O)cc1 ZINC000008694545 569593145 /nfs/dbraw/zinc/59/31/45/569593145.db2.gz YTSLGDBURCYQMZ-GOSISDBHSA-N 1 2 450.524 2.573 50 0 JFAALO Cc1ccc(Cn2c(N3CC[NH+](Cc4ccc(Cl)cc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000056952670 569593407 /nfs/dbraw/zinc/59/34/07/569593407.db2.gz FOCFKSDNULMMPW-UHFFFAOYSA-N 1 2 478.984 2.756 50 0 JFAALO Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)NCc3cn4ccccc4[nH+]3)c12 ZINC000008709930 569595666 /nfs/dbraw/zinc/59/56/66/569595666.db2.gz WOQGREDRXCKAKW-KRWDZBQOSA-N 1 2 464.551 2.554 50 0 JFAALO COCCNC(=O)NC(=O)CSc1nnc([C@@H](C)[NH+]2CCCCC2)n1-c1ccc(F)cc1 ZINC000008720968 569598295 /nfs/dbraw/zinc/59/82/95/569598295.db2.gz GRYQREAQFGIHAX-OAHLLOKOSA-N 1 2 464.567 2.518 50 0 JFAALO COC(=O)C1C(C[NH+]2CCN(c3cc(C)ccc3C)CC2)=NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000057414838 569600171 /nfs/dbraw/zinc/60/01/71/569600171.db2.gz KJTGRRPEMUHWTD-XMMPIXPASA-N 1 2 464.566 2.915 50 0 JFAALO C[C@H](Sc1nnc(C[NH+]2CCCC2)n1-c1ccccc1)C(=O)Nc1cccc(S(N)(=O)=O)c1 ZINC000008725800 569600361 /nfs/dbraw/zinc/60/03/61/569600361.db2.gz RCUYELAOXRRGEO-INIZCTEOSA-N 1 2 486.623 2.630 50 0 JFAALO CC[C@H](C(=O)Nc1cc(C)on1)[N@H+]([C@@H](CC)C(=O)Nc1cc(C)on1)[C@H]1CCc2nnc(C)n2C1 ZINC000062621143 569613519 /nfs/dbraw/zinc/61/35/19/569613519.db2.gz CFZHJZFTJOQTIU-OKZBNKHCSA-N 1 2 484.561 2.631 50 0 JFAALO CC[C@H](C(=O)Nc1cc(C)on1)[N@@H+]([C@@H](CC)C(=O)Nc1cc(C)on1)[C@H]1CCc2nnc(C)n2C1 ZINC000062621143 569613520 /nfs/dbraw/zinc/61/35/20/569613520.db2.gz CFZHJZFTJOQTIU-OKZBNKHCSA-N 1 2 484.561 2.631 50 0 JFAALO Cc1cccc(N2CC[NH+](CCNC(=O)CSc3nc4ccccc4n(C)c3=O)CC2)c1C ZINC000033006672 569614920 /nfs/dbraw/zinc/61/49/20/569614920.db2.gz LKVLIRJLNBLPSN-UHFFFAOYSA-N 1 2 465.623 2.581 50 0 JFAALO O=C(c1cc(-c2cccs2)n([C@H]2CCS(=O)(=O)C2)n1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000033325382 569623680 /nfs/dbraw/zinc/62/36/80/569623680.db2.gz YYEJUNMXKBQEHD-IBGZPJMESA-N 1 2 470.620 2.929 50 0 JFAALO Cc1cc2c(cc3n2C[C@@](C)(C(=O)NC2CCCCC2)N(CCC[NH+]2CCOCC2)C3=O)o1 ZINC000033331891 569624353 /nfs/dbraw/zinc/62/43/53/569624353.db2.gz NKUYLQKVHAIRKN-VWLOTQADSA-N 1 2 456.587 2.928 50 0 JFAALO Cc1ccc(-c2nc3sc(N(C)CC(=O)NCC[NH+]4CCOCC4)nn3c2NC(C)(C)C)cc1 ZINC000064704106 569624746 /nfs/dbraw/zinc/62/47/46/569624746.db2.gz DMZVMJBVMDRQQH-UHFFFAOYSA-N 1 2 485.658 2.861 50 0 JFAALO Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1C1=C([n+]2ccc(C)cc2)C(=O)N(C[C@H]2CCCO2)C1=O ZINC000033630815 569629229 /nfs/dbraw/zinc/62/92/29/569629229.db2.gz ASAIFAFFQNLYQO-LJQANCHMSA-O 1 2 463.489 2.537 50 0 JFAALO O=C(COc1ccc(Cl)cc1)N1CCO[C@@H](C[NH+]2CCN(C(=O)c3ccccc3F)CC2)C1 ZINC000034686032 569645121 /nfs/dbraw/zinc/64/51/21/569645121.db2.gz UTGIAVXYKNPMNS-FQEVSTJZSA-N 1 2 475.948 2.543 50 0 JFAALO COCCN(C[C@@H]1C[N@H+](C[C@@H](O)COC(C)(C)C)CCO1)C(=O)c1cccc(C(F)(F)F)c1 ZINC000034691463 569645891 /nfs/dbraw/zinc/64/58/91/569645891.db2.gz OIHNHCXLKQVVGP-UXHICEINSA-N 1 2 476.536 2.671 50 0 JFAALO COCCN(C[C@@H]1C[N@@H+](C[C@@H](O)COC(C)(C)C)CCO1)C(=O)c1cccc(C(F)(F)F)c1 ZINC000034691463 569645892 /nfs/dbraw/zinc/64/58/92/569645892.db2.gz OIHNHCXLKQVVGP-UXHICEINSA-N 1 2 476.536 2.671 50 0 JFAALO O=C(c1ccc(F)cc1)N(CC1CC1)C[C@H]1C[N@H+](C[C@H](O)COc2ccc(F)cc2)CCO1 ZINC000034691684 569646194 /nfs/dbraw/zinc/64/61/94/569646194.db2.gz KWYSCAYTRONRII-LADGPHEKSA-N 1 2 460.521 2.958 50 0 JFAALO O=C(c1ccc(F)cc1)N(CC1CC1)C[C@H]1C[N@@H+](C[C@H](O)COc2ccc(F)cc2)CCO1 ZINC000034691684 569646195 /nfs/dbraw/zinc/64/61/95/569646195.db2.gz KWYSCAYTRONRII-LADGPHEKSA-N 1 2 460.521 2.958 50 0 JFAALO O=C(c1ccccc1)N(CC[NH+]1CCOCC1)C[C@H]1CN(C(=S)Nc2ccc(F)cc2)CCO1 ZINC000034692052 569646312 /nfs/dbraw/zinc/64/63/12/569646312.db2.gz WBFHYEVJJVRBHY-QHCPKHFHSA-N 1 2 486.613 2.698 50 0 JFAALO O=C(Nc1ccccc1)N1CCO[C@@H](CN(CC[NH+]2CCOCC2)C(=O)c2ccc(F)cc2)C1 ZINC000034692200 569646530 /nfs/dbraw/zinc/64/65/30/569646530.db2.gz BRNMYPQZVGHJOJ-QHCPKHFHSA-N 1 2 470.545 2.533 50 0 JFAALO CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)c1 ZINC000065115834 569665896 /nfs/dbraw/zinc/66/58/96/569665896.db2.gz DGVHCJPEMANYLZ-UHFFFAOYSA-N 1 2 455.540 2.823 50 0 JFAALO CCOC(=O)c1ccc(NC(=O)Cn2ncc3c2nc[nH+]c3N2CCN(c3ccccc3)CC2)cc1 ZINC000065295403 569670223 /nfs/dbraw/zinc/67/02/23/569670223.db2.gz HFTDSMOMIMQINQ-UHFFFAOYSA-N 1 2 485.548 2.968 50 0 JFAALO O=C(Cn1ncc2c1nc[nH+]c2N1CCN(c2ccccc2)CC1)N1CCN(c2ccccc2)CC1 ZINC000065295386 569670282 /nfs/dbraw/zinc/67/02/82/569670282.db2.gz JHYJQGIVARHTAH-UHFFFAOYSA-N 1 2 482.592 2.502 50 0 JFAALO Cc1noc(C)c1COc1ccc(CC(=O)N2CC[NH+](CC(=O)N3CCCCC3)CC2)cc1 ZINC000035349169 569681506 /nfs/dbraw/zinc/68/15/06/569681506.db2.gz KRCMBEHAJHXZKJ-UHFFFAOYSA-N 1 2 454.571 2.570 50 0 JFAALO O=C(NCC[NH+]1CCN(c2ccccc2F)CC1)c1ccc(CN2c3ccnn3CCC2=O)cc1 ZINC000035373756 569683829 /nfs/dbraw/zinc/68/38/29/569683829.db2.gz RKWYEMMWMDQILG-UHFFFAOYSA-N 1 2 476.556 2.511 50 0 JFAALO O=C(CN1c2cc(-c3cccc(Cl)c3)nn2CCC1=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000035374755 569684450 /nfs/dbraw/zinc/68/44/50/569684450.db2.gz MLMACIFTBKBGGK-UHFFFAOYSA-N 1 2 450.930 2.684 50 0 JFAALO Cc1ccc(-c2ccc(N3CCN(c4cccc[nH+]4)CC3)nn2)cc1S(=O)(=O)N1CCCC1 ZINC000035512728 569698570 /nfs/dbraw/zinc/69/85/70/569698570.db2.gz UBAVWDUXCJTNQM-UHFFFAOYSA-N 1 2 464.595 2.958 50 0 JFAALO O=C(NCCn1ncc2c1nc[nH+]c2NCCc1ccccc1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 ZINC000035590572 569705143 /nfs/dbraw/zinc/70/51/43/569705143.db2.gz VDIDSOMVPJTHMD-IBGZPJMESA-N 1 2 487.539 2.789 50 0 JFAALO O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)N1CC[NH+](Cc2ccc(OC(F)(F)F)cc2)CC1 ZINC000084398307 569709117 /nfs/dbraw/zinc/70/91/17/569709117.db2.gz TUIRGEIMXWKXFC-BJLQDIEVSA-N 1 2 486.560 2.955 50 0 JFAALO Cc1cc(C)c(C(=O)N2CCC[C@@H](C(=O)NCC[NH+]3CCN(c4ccccc4F)CC3)C2)[nH]1 ZINC000085620515 569711234 /nfs/dbraw/zinc/71/12/34/569711234.db2.gz JGLHLJDJENZRRB-HXUWFJFHSA-N 1 2 455.578 2.561 50 0 JFAALO CCOC(=O)[C@@H](C)N(CC[NH+]1CCOCC1)CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1 ZINC000035844733 569715187 /nfs/dbraw/zinc/71/51/87/569715187.db2.gz UXAJGUUXEMBBKN-HSZRJFAPSA-N 1 2 485.625 2.745 50 0 JFAALO O=C(C[C@@H](Cn1cnnn1)c1ccc(Cl)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000095478883 569724467 /nfs/dbraw/zinc/72/44/67/569724467.db2.gz CBOFDNONVZVCGU-IBGZPJMESA-N 1 2 468.945 2.574 50 0 JFAALO Cn1c2ccccc2[nH+]c1N1CCN(C(=O)C[C@@H](Cn2cnnn2)c2ccc(Cl)cc2)CC1 ZINC000095479619 569724621 /nfs/dbraw/zinc/72/46/21/569724621.db2.gz CNYWPBKEJABUDM-SFHVURJKSA-N 1 2 464.961 2.736 50 0 JFAALO COc1ccccc1N1CN(CC[NH+]2CCOCC2)Cn2c(=O)c(Cc3ccccc3)c(C)nc21 ZINC000095481388 569724795 /nfs/dbraw/zinc/72/47/95/569724795.db2.gz ZKXYZEBQPHNCBW-UHFFFAOYSA-N 1 2 475.593 2.852 50 0 JFAALO CC[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)Cc3cc(Cl)c4c(c3)OCCO4)cc2)CC1 ZINC000095946654 569731116 /nfs/dbraw/zinc/73/11/16/569731116.db2.gz QRZQNHYDGVQLGP-UHFFFAOYSA-N 1 2 479.986 2.619 50 0 JFAALO COc1ccc(C2=NN(C(=O)CN(CC[NH+]3CCOCC3)C(C)=O)[C@@H](c3ccccc3)C2)c(OC)c1 ZINC000035961882 569737233 /nfs/dbraw/zinc/73/72/33/569737233.db2.gz HAJYMCMXZOBJTO-RUZDIDTESA-N 1 2 494.592 2.562 50 0 JFAALO CCc1cc(N2CCN(C(C)=O)CC2)nc(SCc2cccc(C(=O)NC[C@@H]3CCCO3)c2)[nH+]1 ZINC000096211158 569738282 /nfs/dbraw/zinc/73/82/82/569738282.db2.gz IEGKOMOMBCPGOE-QFIPXVFZSA-N 1 2 483.638 2.909 50 0 JFAALO CCOC(=O)C1=C(C[NH+]2CCC(C(=O)OCC)CC2)N(CC)C(=O)N[C@H]1c1cccc(OC)c1 ZINC000035991348 569744308 /nfs/dbraw/zinc/74/43/08/569744308.db2.gz UWOZSWARTGTLRJ-QFIPXVFZSA-N 1 2 473.570 2.874 50 0 JFAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)NC(C)C)CC2)N(CC)C(=O)N[C@H]1c1ccc(F)cc1 ZINC000035992902 569745176 /nfs/dbraw/zinc/74/51/76/569745176.db2.gz CNTZQUVAOOOIBZ-QFIPXVFZSA-N 1 2 489.592 2.855 50 0 JFAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)NC(C)C)CC2)N(CC)C(=O)N[C@H]1c1ccc(F)cc1 ZINC000035992902 569745177 /nfs/dbraw/zinc/74/51/77/569745177.db2.gz CNTZQUVAOOOIBZ-QFIPXVFZSA-N 1 2 489.592 2.855 50 0 JFAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)NC(C)C)CC2)N(C)C(=O)N[C@@H]1c1cc(C)ccc1C ZINC000036005457 569747097 /nfs/dbraw/zinc/74/70/97/569747097.db2.gz YZHFJRSGAVDPDX-HSZRJFAPSA-N 1 2 485.629 2.942 50 0 JFAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)NC(C)C)CC2)N(C)C(=O)N[C@@H]1c1cc(C)ccc1C ZINC000036005457 569747099 /nfs/dbraw/zinc/74/70/99/569747099.db2.gz YZHFJRSGAVDPDX-HSZRJFAPSA-N 1 2 485.629 2.942 50 0 JFAALO CCNC(=O)N1CCC[N@H+](CC2=C(C(=O)OCC)[C@@H](c3ccc(C)cc3)NC(=O)N2CC)CC1 ZINC000036013984 569748881 /nfs/dbraw/zinc/74/88/81/569748881.db2.gz SLEPXJHYOQFKGP-JOCHJYFZSA-N 1 2 471.602 2.636 50 0 JFAALO CCNC(=O)N1CCC[N@@H+](CC2=C(C(=O)OCC)[C@@H](c3ccc(C)cc3)NC(=O)N2CC)CC1 ZINC000036013984 569748882 /nfs/dbraw/zinc/74/88/82/569748882.db2.gz SLEPXJHYOQFKGP-JOCHJYFZSA-N 1 2 471.602 2.636 50 0 JFAALO CCOC(=O)C1CCN(C(=O)c2ccc(CSc3nc(N4CCOCC4)cc(C)[nH+]3)o2)CC1 ZINC000036038896 569752498 /nfs/dbraw/zinc/75/24/98/569752498.db2.gz PNXDQCLZRJRKPO-UHFFFAOYSA-N 1 2 474.583 2.922 50 0 JFAALO O=C1C[C@H](N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1cccc(Br)c1 ZINC000100509470 569763167 /nfs/dbraw/zinc/76/31/67/569763167.db2.gz SFDDMJQUNNIHKP-SFHVURJKSA-N 1 2 472.339 2.628 50 0 JFAALO COc1ccc([C@@H](NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(C)(=O)=O)c2[nH+]ccn2C)cc1 ZINC000036408823 569775572 /nfs/dbraw/zinc/77/55/72/569775572.db2.gz PCRSMJDMNDNOQG-QVKFZJNVSA-N 1 2 454.552 2.659 50 0 JFAALO COc1ccccc1-c1nc(NCC[NH+]2CCOCC2)nc2nn(-c3ccc(F)cc3)c(N)c21 ZINC000037358697 569783728 /nfs/dbraw/zinc/78/37/28/569783728.db2.gz AYDMRMLRJAVCDL-UHFFFAOYSA-N 1 2 463.517 2.957 50 0 JFAALO COc1ccc(N2C(=O)NC(=O)C(=C(NCCc3c[nH]c[nH+]3)c3ccc(Cl)cc3)C2=O)cc1 ZINC000101382322 569795430 /nfs/dbraw/zinc/79/54/30/569795430.db2.gz UZZNBOGZVFSMAF-FMQUCBEESA-N 1 2 465.897 2.898 50 0 JFAALO CC1CCN(c2nc(N3CCOCC3)c3c([nH+]2)CCN(C(=O)COc2ccccc2)C3)CC1 ZINC000037579850 569796459 /nfs/dbraw/zinc/79/64/59/569796459.db2.gz LTMGIANIBNVWPH-UHFFFAOYSA-N 1 2 451.571 2.513 50 0 JFAALO Cc1nc2n(c(=O)c1Cc1ccccc1)CN(CC[NH+]1CCOCC1)CN2c1ccc(F)cc1 ZINC000038829934 569808489 /nfs/dbraw/zinc/80/84/89/569808489.db2.gz XCAWRNPNZXTKAX-UHFFFAOYSA-N 1 2 463.557 2.983 50 0 JFAALO Cc1ccc(CN2C(=O)[C@@H]3CCCC[C@@H]3C2=O)cc1S(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000102289161 569811834 /nfs/dbraw/zinc/81/18/34/569811834.db2.gz VRIZAZUUAYYQKF-OYRHEFFESA-N 1 2 482.606 2.576 50 0 JFAALO Cc1ccc(CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1S(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000102289166 569811928 /nfs/dbraw/zinc/81/19/28/569811928.db2.gz VRIZAZUUAYYQKF-SFTDATJTSA-N 1 2 482.606 2.576 50 0 JFAALO Cc1cccc(-c2nnc(SCC(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)n2C)c1 ZINC000039983362 569812847 /nfs/dbraw/zinc/81/28/47/569812847.db2.gz LCXODCRGJTYYFL-UHFFFAOYSA-N 1 2 465.579 2.956 50 0 JFAALO CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)N[C@H]2CCC[N@H+](Cn3c4ccccc4oc3=O)C2)C1 ZINC000040149239 569818872 /nfs/dbraw/zinc/81/88/72/569818872.db2.gz BOKUOJVCMQJTND-MSOLQXFVSA-N 1 2 458.559 2.780 50 0 JFAALO CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)N[C@H]2CCC[N@@H+](Cn3c4ccccc4oc3=O)C2)C1 ZINC000040149239 569818874 /nfs/dbraw/zinc/81/88/74/569818874.db2.gz BOKUOJVCMQJTND-MSOLQXFVSA-N 1 2 458.559 2.780 50 0 JFAALO COc1c2c(c(S(=O)(=O)N3CCC(O)(c4ccc(Cl)cc4)CC3)c3c1C[N@H+](C)CC3)OCO2 ZINC000040312566 569823921 /nfs/dbraw/zinc/82/39/21/569823921.db2.gz PDTZDGAZIKFUIF-UHFFFAOYSA-N 1 2 494.997 2.738 50 0 biogenic JFAALO COc1c2c(c(S(=O)(=O)N3CCC(O)(c4ccc(Cl)cc4)CC3)c3c1C[N@@H+](C)CC3)OCO2 ZINC000040312566 569823922 /nfs/dbraw/zinc/82/39/22/569823922.db2.gz PDTZDGAZIKFUIF-UHFFFAOYSA-N 1 2 494.997 2.738 50 0 biogenic JFAALO Cc1nc(NC(=O)CSc2nnc(CCc3[nH]c4ccccc4[nH+]3)o2)sc1C(=O)N(C)C ZINC000049448569 569848039 /nfs/dbraw/zinc/84/80/39/569848039.db2.gz MACLXVLJRWCVLA-UHFFFAOYSA-N 1 2 471.568 2.929 50 0 JFAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCC(=O)N2CCCCC2)cn3C2CC2)CC1 ZINC000051364297 569852143 /nfs/dbraw/zinc/85/21/43/569852143.db2.gz FHQXIMZYSOSGID-UHFFFAOYSA-N 1 2 484.572 2.787 50 0 JFAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)NCCc2cccnc2)cn3C2CC2)CC1 ZINC000051364392 569852248 /nfs/dbraw/zinc/85/22/48/569852248.db2.gz WMPWHBNKGKECJS-UHFFFAOYSA-N 1 2 463.557 2.985 50 0 JFAALO COc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3nc(C[N@@H+]4CCC[C@H](C)C4)cs3)C2=O)cc1 ZINC000105558155 569853223 /nfs/dbraw/zinc/85/32/23/569853223.db2.gz PHRSHCSNMXJTSO-WNSKOXEYSA-N 1 2 471.583 2.789 50 0 JFAALO COc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3nc(C[N@H+]4CCC[C@H](C)C4)cs3)C2=O)cc1 ZINC000105558155 569853224 /nfs/dbraw/zinc/85/32/24/569853224.db2.gz PHRSHCSNMXJTSO-WNSKOXEYSA-N 1 2 471.583 2.789 50 0 JFAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1ccc(OCC)c(OC)c1 ZINC000106615567 569854447 /nfs/dbraw/zinc/85/44/47/569854447.db2.gz YFOINETTYTXGJA-VGSWGCGISA-N 1 2 489.569 2.540 50 0 JFAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1ccc(OCC)c(OC)c1 ZINC000106615567 569854448 /nfs/dbraw/zinc/85/44/48/569854448.db2.gz YFOINETTYTXGJA-VGSWGCGISA-N 1 2 489.569 2.540 50 0 JFAALO CCOC(=O)C1C(C[N@H+]2CCC[C@@H](C(=O)OCC)C2)=NC(=O)N[C@H]1c1ccc(OCC)c(OC)c1 ZINC000106615567 569854449 /nfs/dbraw/zinc/85/44/49/569854449.db2.gz YFOINETTYTXGJA-VGSWGCGISA-N 1 2 489.569 2.540 50 0 JFAALO CCOC(=O)C1C(C[N@@H+]2CCC[C@@H](C(=O)OCC)C2)=NC(=O)N[C@H]1c1ccc(OCC)c(OC)c1 ZINC000106615567 569854450 /nfs/dbraw/zinc/85/44/50/569854450.db2.gz YFOINETTYTXGJA-VGSWGCGISA-N 1 2 489.569 2.540 50 0 JFAALO CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@@H+]2CCC[C@H]2c2ccc(OC)cc2OC)C1=O ZINC000108964760 569860074 /nfs/dbraw/zinc/86/00/74/569860074.db2.gz GWYSRCTZTZGSET-CPJSRVTESA-N 1 2 466.538 2.729 50 0 JFAALO CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@H+]2CCC[C@H]2c2ccc(OC)cc2OC)C1=O ZINC000108964760 569860075 /nfs/dbraw/zinc/86/00/75/569860075.db2.gz GWYSRCTZTZGSET-CPJSRVTESA-N 1 2 466.538 2.729 50 0 JFAALO COc1ccc(OC)c2c1CN(c1nc(N3Cc4c(OC)ccc(OC)c4[C@H](O)C3)cc[nH+]1)C[C@@H]2O ZINC000245237209 570057192 /nfs/dbraw/zinc/05/71/92/570057192.db2.gz GGXYHYVKUYVEOU-MSOLQXFVSA-N 1 2 494.548 2.618 50 0 JFAALO COC(=O)c1c(C)c(C)sc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(C(=O)Nc4ccc(F)cc43)[C@H]2C1=O ZINC000247813447 570069693 /nfs/dbraw/zinc/06/96/93/570069693.db2.gz DWCTXZDSNYNDLN-YQCHORPJSA-N 1 2 483.521 2.722 50 0 JFAALO COC(=O)c1c(C)c(C)sc1N1C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@@]3(C(=O)Nc4ccc(F)cc43)[C@H]2C1=O ZINC000247813447 570069695 /nfs/dbraw/zinc/06/96/95/570069695.db2.gz DWCTXZDSNYNDLN-YQCHORPJSA-N 1 2 483.521 2.722 50 0 JFAALO C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[N@H+](C)C[C@H]1COc2ccccc2O1 ZINC000248089879 570073761 /nfs/dbraw/zinc/07/37/61/570073761.db2.gz FIWCJILRYLOFEE-HKUYNNGSSA-N 1 2 459.568 2.570 50 0 JFAALO C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[N@@H+](C)C[C@H]1COc2ccccc2O1 ZINC000248089879 570073762 /nfs/dbraw/zinc/07/37/62/570073762.db2.gz FIWCJILRYLOFEE-HKUYNNGSSA-N 1 2 459.568 2.570 50 0 JFAALO COc1ccc([C@@H]2CCC[N@@H+]2CC(=O)NN2C(=O)N[C@](C)(CCc3ccccc3)C2=O)cc1 ZINC000252458332 570081005 /nfs/dbraw/zinc/08/10/05/570081005.db2.gz AKAKWSWTQSFPHA-SQJMNOBHSA-N 1 2 450.539 2.807 50 0 JFAALO COc1ccc([C@@H]2CCC[N@H+]2CC(=O)NN2C(=O)N[C@](C)(CCc3ccccc3)C2=O)cc1 ZINC000252458332 570081007 /nfs/dbraw/zinc/08/10/07/570081007.db2.gz AKAKWSWTQSFPHA-SQJMNOBHSA-N 1 2 450.539 2.807 50 0 JFAALO CC(C)(C)c1cc(NC(=O)CN2CC[NH+](CCN3C(=O)c4cccc5cccc(c54)C3=O)CC2)on1 ZINC000252481561 570081671 /nfs/dbraw/zinc/08/16/71/570081671.db2.gz COCXUCSIWBEUQI-UHFFFAOYSA-N 1 2 489.576 2.978 50 0 JFAALO Cn1nc(C(=O)NC2CC[NH+](Cc3nnn4c3CO[C@@H](c3ccccc3F)C4)CC2)c2ccccc21 ZINC000263615781 570172775 /nfs/dbraw/zinc/17/27/75/570172775.db2.gz FERVNCOVSSPPPD-XMMPIXPASA-N 1 2 489.555 2.970 50 0 JFAALO COc1ccc([C@H]2Cn3nnc(C[NH+]4CCC(NC(=O)NC5CCCC5)CC4)c3CO2)cc1 ZINC000263617505 570173254 /nfs/dbraw/zinc/17/32/54/570173254.db2.gz OCKZJXNCHUEHHM-HSZRJFAPSA-N 1 2 454.575 2.764 50 0 JFAALO O=C(NC1CC[NH+](Cc2nnn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1)c1ccc2[nH]cnc2c1 ZINC000263618201 570173410 /nfs/dbraw/zinc/17/34/10/570173410.db2.gz RTBAUMQMKDJRER-XMMPIXPASA-N 1 2 475.528 2.959 50 0 JFAALO O=C(NC1CC[NH+](Cc2nnn3c2CO[C@H](c2ccccc2)C3)CC1)c1ccc2[nH]cnc2c1 ZINC000263619435 570173640 /nfs/dbraw/zinc/17/36/40/570173640.db2.gz YQDBFRKOUJMUOJ-DEOSSOPVSA-N 1 2 457.538 2.820 50 0 JFAALO COc1ncccc1C(=O)N1CCC2(C[C@@H]2C(=O)N2CC[NH+](Cc3cccs3)CC2)CC1 ZINC000299756940 570174175 /nfs/dbraw/zinc/17/41/75/570174175.db2.gz DXOPMOPDGOIZOI-HXUWFJFHSA-N 1 2 454.596 2.738 50 0 JFAALO O=C(Nc1nc2c(s1)C(=O)C[C@H](C(=O)N1CCN(c3cccc[nH+]3)CC1)C2)c1ccccc1 ZINC000299761738 570174651 /nfs/dbraw/zinc/17/46/51/570174651.db2.gz XTIYUMPZTYVAFM-QGZVFWFLSA-N 1 2 461.547 2.884 50 0 JFAALO Cc1ccc([C@H]2C(c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000001166875 194058232 /nfs/dbraw/zinc/05/82/32/194058232.db2.gz TVKMDKABAHOMTO-DEOSSOPVSA-N 1 2 499.633 2.820 50 0 JFAALO O=C(c1cc(S(=O)(=O)Nc2ccccc2F)c(Cl)cc1Cl)N1CC[NH+](CCO)CC1 ZINC000003217937 194241548 /nfs/dbraw/zinc/24/15/48/194241548.db2.gz JEWHOKKKKGKCMS-UHFFFAOYSA-N 1 2 476.357 2.683 50 0 JFAALO O=C(Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000003272064 194258836 /nfs/dbraw/zinc/25/88/36/194258836.db2.gz RQWMYJWWEMNMGJ-UHFFFAOYSA-N 1 2 498.630 2.975 50 0 JFAALO O=C(Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000003272064 194258838 /nfs/dbraw/zinc/25/88/38/194258838.db2.gz RQWMYJWWEMNMGJ-UHFFFAOYSA-N 1 2 498.630 2.975 50 0 JFAALO CCN(C(=O)C[N@H+](C)Cc1cccc(Cl)c1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000003584971 194338901 /nfs/dbraw/zinc/33/89/01/194338901.db2.gz LJXHGMRRYGWENJ-UHFFFAOYSA-N 1 2 490.391 2.959 50 0 JFAALO CCN(C(=O)C[N@@H+](C)Cc1cccc(Cl)c1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000003584971 194338902 /nfs/dbraw/zinc/33/89/02/194338902.db2.gz LJXHGMRRYGWENJ-UHFFFAOYSA-N 1 2 490.391 2.959 50 0 JFAALO CCOC(=O)c1[nH]c2ccc(OCC)cc2c1NC(=O)C[NH+]1CCN(c2ccccn2)CC1 ZINC000004295897 194387870 /nfs/dbraw/zinc/38/78/70/194387870.db2.gz PTNFULRWIAXSHX-UHFFFAOYSA-N 1 2 451.527 2.899 50 0 JFAALO COc1ccc(CN2C(SCC(=O)OCc3ccccc3)=[NH+][C@@H]3CS(=O)(=O)C[C@@H]32)cc1OC ZINC000009420240 194764662 /nfs/dbraw/zinc/76/46/62/194764662.db2.gz WJEQNUJSXMASOI-MOPGFXCFSA-N 1 2 490.603 2.518 50 0 JFAALO CC[N@H+](CCCNC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C)c1ccccc1 ZINC000009919489 195023539 /nfs/dbraw/zinc/02/35/39/195023539.db2.gz QEWWUMONGRXQLA-UHFFFAOYSA-N 1 2 471.627 2.789 50 0 JFAALO CC[N@@H+](CCCNC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C)c1ccccc1 ZINC000009919489 195023541 /nfs/dbraw/zinc/02/35/41/195023541.db2.gz QEWWUMONGRXQLA-UHFFFAOYSA-N 1 2 471.627 2.789 50 0 JFAALO O=C(c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000012597933 195044010 /nfs/dbraw/zinc/04/40/10/195044010.db2.gz FDFRICSLSFLXAZ-UHFFFAOYSA-N 1 2 483.638 2.819 50 0 JFAALO CC[N@H+](CCCNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1 ZINC000012637645 195068429 /nfs/dbraw/zinc/06/84/29/195068429.db2.gz KPYPCJAGUXCMME-UHFFFAOYSA-N 1 2 451.614 2.666 50 0 JFAALO CC[N@@H+](CCCNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1 ZINC000012637645 195068432 /nfs/dbraw/zinc/06/84/32/195068432.db2.gz KPYPCJAGUXCMME-UHFFFAOYSA-N 1 2 451.614 2.666 50 0 JFAALO CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N1CC[NH+](C/C=C/c3ccccc3)CC1)n2C ZINC000012696706 195090266 /nfs/dbraw/zinc/09/02/66/195090266.db2.gz WWKZLKQFVPJYBC-JXMROGBWSA-N 1 2 495.649 2.614 50 0 JFAALO COc1ccc(NC(=O)C[N@@H+]2CCc3sccc3[C@H]2C2CC2)cc1S(=O)(=O)N1CCOCC1 ZINC000012749167 195104347 /nfs/dbraw/zinc/10/43/47/195104347.db2.gz UHLFGYBMNFKALT-HSZRJFAPSA-N 1 2 491.635 2.726 50 0 JFAALO COc1ccc(NC(=O)C[N@H+]2CCc3sccc3[C@H]2C2CC2)cc1S(=O)(=O)N1CCOCC1 ZINC000012749167 195104350 /nfs/dbraw/zinc/10/43/50/195104350.db2.gz UHLFGYBMNFKALT-HSZRJFAPSA-N 1 2 491.635 2.726 50 0 JFAALO O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCc1ccccc1C[NH+]1CCOCC1 ZINC000012789742 195130684 /nfs/dbraw/zinc/13/06/84/195130684.db2.gz CBEYUIJJUYCYPB-UHFFFAOYSA-N 1 2 485.650 2.942 50 0 JFAALO Cc1ccc(O[C@@H](C)C(=O)Nc2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2Cl)cc1 ZINC000012802275 195140026 /nfs/dbraw/zinc/14/00/26/195140026.db2.gz IPQQEHQWPAJHBM-INIZCTEOSA-N 1 2 451.976 2.991 50 0 JFAALO CCCNC(=O)[C@H](C)Sc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cn1 ZINC000012807350 195142336 /nfs/dbraw/zinc/14/23/36/195142336.db2.gz SQQWNVYAKJVNNG-SFHVURJKSA-N 1 2 462.641 2.595 50 0 JFAALO CCCCn1c(N)c(N(CC)C(=O)C[N@@H+]2CCC[C@@H]2c2nc3ccccc3s2)c(=O)[nH]c1=O ZINC000012820064 195148906 /nfs/dbraw/zinc/14/89/06/195148906.db2.gz HHXDOLIRQAXMDR-MRXNPFEDSA-N 1 2 470.599 2.719 50 0 JFAALO CCCCn1c(N)c(N(CC)C(=O)C[N@H+]2CCC[C@@H]2c2nc3ccccc3s2)c(=O)[nH]c1=O ZINC000012820064 195148908 /nfs/dbraw/zinc/14/89/08/195148908.db2.gz HHXDOLIRQAXMDR-MRXNPFEDSA-N 1 2 470.599 2.719 50 0 JFAALO O=C(C[NH+]1CCC(NC(=O)C2CCN(C(=O)OCC(F)(F)F)CC2)CC1)Nc1ccccc1 ZINC000012904244 195178801 /nfs/dbraw/zinc/17/88/01/195178801.db2.gz VGZDGIHVIMCFCX-UHFFFAOYSA-N 1 2 470.492 2.617 50 0 JFAALO CC(=O)Nc1ccc(NC(=O)C(=O)NC[C@@H](c2cccnc2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000020605462 195181059 /nfs/dbraw/zinc/18/10/59/195181059.db2.gz FTSHFTKHPLPABB-VWLOTQADSA-N 1 2 486.576 2.658 50 0 JFAALO COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@H]3c1c(=O)[nH]c(=O)n(-c2ccc(C)c(Cl)c2)c1O ZINC000020611656 195185531 /nfs/dbraw/zinc/18/55/31/195185531.db2.gz TYJMOHXGNLCVJR-FQEVSTJZSA-N 1 2 452.898 2.918 50 0 biogenic JFAALO CC1(C)CCc2c(cc(OCC(=O)NCC[NH+]3CCOCC3)c3c4c(c(=O)oc23)CCCC4)O1 ZINC000020757479 195216459 /nfs/dbraw/zinc/21/64/59/195216459.db2.gz BZTZJUKGOALEQA-UHFFFAOYSA-N 1 2 470.566 2.603 50 0 biogenic JFAALO Cc1c(C(=O)N2CC[NH+](C)CC2)sc2ncnc(N3CCN(c4ccccc4F)CC3)c12 ZINC000020762567 195218506 /nfs/dbraw/zinc/21/85/06/195218506.db2.gz BNBWZIUCLORYGS-UHFFFAOYSA-N 1 2 454.575 2.853 50 0 JFAALO Cc1cc(C)c2c(n1)SCCN2C(=O)Nc1ccc(C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000020939475 195254648 /nfs/dbraw/zinc/25/46/48/195254648.db2.gz IKEVPOPPVUGYCL-UHFFFAOYSA-N 1 2 455.584 2.905 50 0 JFAALO Cc1ccc(Cl)cc1N1CC[NH+](CCNS(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)CC1 ZINC000020984985 195260485 /nfs/dbraw/zinc/26/04/85/195260485.db2.gz KLCPXQLSYNPCCK-UHFFFAOYSA-N 1 2 494.042 2.561 50 0 JFAALO O=C(Nc1cccc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1)C1=CSCCO1 ZINC000021019399 195267294 /nfs/dbraw/zinc/26/72/94/195267294.db2.gz DXVBTQCSHPPPSU-UHFFFAOYSA-N 1 2 467.547 2.917 50 0 JFAALO CCOc1ccc(C[N@@H+]2CCc3nc(N4CCN(c5ncccn5)CC4)ncc3C2)cc1OC ZINC000021039947 195270590 /nfs/dbraw/zinc/27/05/90/195270590.db2.gz GFGAHUNQYSTYNL-UHFFFAOYSA-N 1 2 461.570 2.559 50 0 JFAALO CCOc1ccc(C[N@H+]2CCc3nc(N4CCN(c5ncccn5)CC4)ncc3C2)cc1OC ZINC000021039947 195270593 /nfs/dbraw/zinc/27/05/93/195270593.db2.gz GFGAHUNQYSTYNL-UHFFFAOYSA-N 1 2 461.570 2.559 50 0 JFAALO Cn1c(C(=O)N2CCN(c3cccc[nH+]3)CC2)cc2cc(S(=O)(=O)N3CCCCC3)ccc21 ZINC000021156533 195284837 /nfs/dbraw/zinc/28/48/37/195284837.db2.gz ZPXYHAKURPFQCE-UHFFFAOYSA-N 1 2 467.595 2.710 50 0 JFAALO COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCC[NH+]2CCOCC2)cc1OC ZINC000021455585 195301784 /nfs/dbraw/zinc/30/17/84/195301784.db2.gz YXAGUCULWQNFHC-UHFFFAOYSA-N 1 2 498.605 2.867 50 0 JFAALO COc1ccc(C[N@H+](C)CC(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)O[C@@H](C)C3)cc2)cc1OC ZINC000021472260 195302558 /nfs/dbraw/zinc/30/25/58/195302558.db2.gz UZZQYCLXHHSICG-HDICACEKSA-N 1 2 491.610 2.572 50 0 JFAALO COc1ccc(C[N@@H+](C)CC(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)O[C@@H](C)C3)cc2)cc1OC ZINC000021472260 195302561 /nfs/dbraw/zinc/30/25/61/195302561.db2.gz UZZQYCLXHHSICG-HDICACEKSA-N 1 2 491.610 2.572 50 0 JFAALO C[C@@H](C(=O)N1CCN(c2cccc[nH+]2)CC1)n1ccc2cc(S(=O)(=O)N3CCCC3)ccc21 ZINC000021530786 195308845 /nfs/dbraw/zinc/30/88/45/195308845.db2.gz MYZOVYXUBZJCAM-IBGZPJMESA-N 1 2 467.595 2.731 50 0 JFAALO COC(=O)C1C(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)=NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000057478316 195343389 /nfs/dbraw/zinc/34/33/89/195343389.db2.gz AGOGWCVFWZNCBM-QFIPXVFZSA-N 1 2 470.957 2.952 50 0 JFAALO CCC(=O)N1c2ccc(S(=O)(=O)NCC[NH+]3CCN(c4ccccc4F)CC3)cc2C[C@@H]1C ZINC000058034192 195363417 /nfs/dbraw/zinc/36/34/17/195363417.db2.gz FHKHQJJEFNBPPS-SFHVURJKSA-N 1 2 474.602 2.614 50 0 JFAALO O=C(NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1)C(=O)Nc1ccc(F)cc1F ZINC000058136195 195365703 /nfs/dbraw/zinc/36/57/03/195365703.db2.gz CPDIEZVXUNWUHQ-QHCPKHFHSA-N 1 2 465.504 2.978 50 0 JFAALO COc1ccc(NC(=O)C(=O)NC[C@H](c2cccnc2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000058136089 195365837 /nfs/dbraw/zinc/36/58/37/195365837.db2.gz YGTZGVAMHXTHLY-XMMPIXPASA-N 1 2 459.550 2.708 50 0 JFAALO O=C(NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccc(F)cc2)CC1)C(=O)Nc1ccccc1F ZINC000058136796 195366454 /nfs/dbraw/zinc/36/64/54/195366454.db2.gz KTJCMPVRKHPJEB-QHCPKHFHSA-N 1 2 465.504 2.978 50 0 JFAALO CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@@H](C)[NH+]2CCN(c3ccccc3O)CC2)ccc1C ZINC000058160437 195368635 /nfs/dbraw/zinc/36/86/35/195368635.db2.gz LAFKCEPBJVJKJM-LJQANCHMSA-N 1 2 474.627 2.880 50 0 JFAALO COCc1nc(=O)c2c(C)c(C(=O)N[C@@H](c3[nH+]ccn3C)c3cccc(OC)c3)sc2[nH]1 ZINC000058305155 195376282 /nfs/dbraw/zinc/37/62/82/195376282.db2.gz TWFDUMUBSJDKKG-QGZVFWFLSA-N 1 2 453.524 2.701 50 0 JFAALO CC[NH+]1CCN(C(=O)[C@H](C)Sc2nc3nn(-c4ccccc4)c(=O)c-3c3n2CCCCC3)CC1 ZINC000021739190 195320923 /nfs/dbraw/zinc/32/09/23/195320923.db2.gz RSUZGBZMRKSDQF-SFHVURJKSA-N 1 2 480.638 2.905 50 0 JFAALO COc1ccccc1C[N@@H+]1CCO[C@H](CN(CCN2CCOCC2)C(=O)c2ccccc2F)C1 ZINC000096281275 130027438 /nfs/dbraw/zinc/02/74/38/130027438.db2.gz UHHFNDHWINIQQD-QFIPXVFZSA-N 1 2 471.573 2.510 50 0 JFAALO COc1ccccc1C[N@H+]1CCO[C@H](CN(CCN2CCOCC2)C(=O)c2ccccc2F)C1 ZINC000096281275 130027440 /nfs/dbraw/zinc/02/74/40/130027440.db2.gz UHHFNDHWINIQQD-QFIPXVFZSA-N 1 2 471.573 2.510 50 0 JFAALO O=C(C1CCC(Cn2cnc3ccccc3c2=O)CC1)N1CC[NH+](CCc2ccccn2)CC1 ZINC000096343618 130074083 /nfs/dbraw/zinc/07/40/83/130074083.db2.gz ZCBXNZWSMLQEMY-UHFFFAOYSA-N 1 2 459.594 2.985 50 0 JFAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)CC)CC2)N(C)C(=O)N[C@@H]1c1ccc(Cl)cc1 ZINC000036000035 520510213 /nfs/dbraw/zinc/51/02/13/520510213.db2.gz RCWBAJQBXVJYOW-OAQYLSRUSA-N 1 2 462.978 2.798 50 0 JFAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)CC)CC2)N(C)C(=O)N[C@@H]1c1ccc(Cl)cc1 ZINC000036000035 520510220 /nfs/dbraw/zinc/51/02/20/520510220.db2.gz RCWBAJQBXVJYOW-OAQYLSRUSA-N 1 2 462.978 2.798 50 0 JFAALO CCOC(=O)N1CC[NH+](C[C@H](O)COc2ccc(Br)cc2Br)CC1 ZINC000012420348 520952389 /nfs/dbraw/zinc/95/23/89/520952389.db2.gz AMOFVGIZBXKKCZ-ZDUSSCGKSA-N 1 2 466.170 2.725 50 0 JFAALO CCOC(=O)N1CC[NH+]([C@H](c2ccc(OC)c(OC)c2)c2c(O)cc(C)n(CC)c2=O)CC1 ZINC000022697325 520959994 /nfs/dbraw/zinc/95/99/94/520959994.db2.gz ZNMRHXXZIQHBBC-JOCHJYFZSA-N 1 2 459.543 2.763 50 0 JFAALO CCOc1ccc(NC(=O)C[C@H]2C(=O)N(Cc3ccccc3)C(=S)N2CC[NH+]2CCOCC2)cc1 ZINC000012468887 521070820 /nfs/dbraw/zinc/07/08/20/521070820.db2.gz QSBNLHKYVXHRLT-QHCPKHFHSA-N 1 2 496.633 2.744 50 0 JFAALO CCOC(=O)c1c(C)c(CCC(=O)NCC[NH+]2CCN(c3ccccc3F)CC2)n(C)c1C ZINC000064970595 521392455 /nfs/dbraw/zinc/39/24/55/521392455.db2.gz WIQRXNSULIYROH-UHFFFAOYSA-N 1 2 458.578 2.829 50 0 JFAALO CCOC(=O)c1ccc(N2C(=O)C[C@H]([NH+]3CCC(Nc4ccc5c(c4)OCO5)CC3)C2=O)cc1 ZINC000012410976 521481860 /nfs/dbraw/zinc/48/18/60/521481860.db2.gz MFMSINOJTQGFLI-FQEVSTJZSA-N 1 2 465.506 2.800 50 0 JFAALO COC(=O)c1c(OC[C@H]2CCCCO2)cc(=O)n2c1CC[N@H+](Cc1cccc(F)c1F)CC2 ZINC000014881690 521780601 /nfs/dbraw/zinc/78/06/01/521780601.db2.gz PEMMJHKQXRPNLD-QGZVFWFLSA-N 1 2 462.493 2.919 50 0 JFAALO COC(=O)c1c(OC[C@H]2CCCCO2)cc(=O)n2c1CC[N@@H+](Cc1cccc(F)c1F)CC2 ZINC000014881690 521780612 /nfs/dbraw/zinc/78/06/12/521780612.db2.gz PEMMJHKQXRPNLD-QGZVFWFLSA-N 1 2 462.493 2.919 50 0 JFAALO CCc1ccccc1NC(=O)CN1CC[NH+](Cc2cc(=O)n3cc(Br)ccc3n2)CC1 ZINC000022792565 521868934 /nfs/dbraw/zinc/86/89/34/521868934.db2.gz PBRAXOGOYDBQKS-UHFFFAOYSA-N 1 2 484.398 2.776 50 0 JFAALO CCc1ccccc1NC(=O)CN1CC[NH+](CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)CC1 ZINC000022789020 521870266 /nfs/dbraw/zinc/87/02/66/521870266.db2.gz KEQMQFSPAZSLST-XMMPIXPASA-N 1 2 492.620 2.940 50 0 JFAALO COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCc3ccc(OC)cc3)[N@H+](Cc3ccc(SC)cc3)C2)nn1 ZINC000014986354 522328080 /nfs/dbraw/zinc/32/80/80/522328080.db2.gz YHHNXOGDVQGVHB-XXBNENTESA-N 1 2 495.605 2.927 50 0 JFAALO COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCc3ccc(OC)cc3)[N@@H+](Cc3ccc(SC)cc3)C2)nn1 ZINC000014986354 522328088 /nfs/dbraw/zinc/32/80/88/522328088.db2.gz YHHNXOGDVQGVHB-XXBNENTESA-N 1 2 495.605 2.927 50 0 JFAALO COc1cc(C[NH+]2CCN(C(=O)c3cn(C)cc4c(=O)n(-c5ccccc5)nc3-4)CC2)cc(OC)c1 ZINC000016839097 522383400 /nfs/dbraw/zinc/38/34/00/522383400.db2.gz UTUDDFIJAQBFCQ-UHFFFAOYSA-N 1 2 487.560 2.651 50 0 JFAALO COc1cc(CN2CCc3nc(N4CCN(c5cccc[nH+]5)CC4)ncc3C2)cc(OC)c1OC ZINC000008608749 522398566 /nfs/dbraw/zinc/39/85/66/522398566.db2.gz PQIIBRUJKFKJEX-UHFFFAOYSA-N 1 2 476.581 2.782 50 0 JFAALO COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)ccc1O ZINC000016742224 522937597 /nfs/dbraw/zinc/93/75/97/522937597.db2.gz JOQLMOVBKJIHCC-JOCHJYFZSA-N 1 2 450.491 2.775 50 0 JFAALO COCCC[N@@H+](Cc1nc2sc(C(=O)OC(C)C)c(C)c2c(=O)[nH]1)C[C@H](O)COCC(C)C ZINC000036206867 523268239 /nfs/dbraw/zinc/26/82/39/523268239.db2.gz WHQHJKRMDDRILQ-KRWDZBQOSA-N 1 2 483.631 2.730 50 0 JFAALO COCCC[N@H+](Cc1nc2sc(C(=O)OC(C)C)c(C)c2c(=O)[nH]1)C[C@H](O)COCC(C)C ZINC000036206867 523268244 /nfs/dbraw/zinc/26/82/44/523268244.db2.gz WHQHJKRMDDRILQ-KRWDZBQOSA-N 1 2 483.631 2.730 50 0 JFAALO CCn1cc(C[N@H+]2CCc3c(C(=O)N[C@H](C)c4ccco4)c(OC)cc(=O)n3CC2)c(C)n1 ZINC000014881463 523375759 /nfs/dbraw/zinc/37/57/59/523375759.db2.gz HPECPBJYKYTVPQ-QGZVFWFLSA-N 1 2 453.543 2.524 50 0 JFAALO CCn1cc(C[N@@H+]2CCc3c(C(=O)N[C@H](C)c4ccco4)c(OC)cc(=O)n3CC2)c(C)n1 ZINC000014881463 523375772 /nfs/dbraw/zinc/37/57/72/523375772.db2.gz HPECPBJYKYTVPQ-QGZVFWFLSA-N 1 2 453.543 2.524 50 0 JFAALO C[NH+]1CCN(S(=O)(=O)c2cc(C(=O)NCc3ccncc3)cc(-c3ccccc3)c2)CC1 ZINC000014746470 523915278 /nfs/dbraw/zinc/91/52/78/523915278.db2.gz ULKODUQXQROHBK-UHFFFAOYSA-N 1 2 450.564 2.615 50 0 JFAALO C[NH+]1CCN(c2cc3c(cc2S(=O)(=O)N2CCCCC2)C(=O)Nc2ccccc2O3)CC1 ZINC000064986548 523923716 /nfs/dbraw/zinc/92/37/16/523923716.db2.gz RQOWAKOCXHJPOC-UHFFFAOYSA-N 1 2 456.568 2.971 50 0 JFAALO COc1ccc(C[N@H+]2CC(=O)N(CCCN3CCCC3=O)C[C@H](OCc3ccccc3)C2)c(OC)c1 ZINC000014746845 524022657 /nfs/dbraw/zinc/02/26/57/524022657.db2.gz UYGPRKZPVRCCOH-RUZDIDTESA-N 1 2 495.620 2.946 50 0 JFAALO COc1ccc(C[N@@H+]2CC(=O)N(CCCN3CCCC3=O)C[C@H](OCc3ccccc3)C2)c(OC)c1 ZINC000014746845 524022661 /nfs/dbraw/zinc/02/26/61/524022661.db2.gz UYGPRKZPVRCCOH-RUZDIDTESA-N 1 2 495.620 2.946 50 0 JFAALO COc1ccc(C[C@]2(CCC(=O)N3CC[NH+](Cc4cccnc4)CC3)CCC(=O)N2)c(F)c1 ZINC000014882094 524159019 /nfs/dbraw/zinc/15/90/19/524159019.db2.gz GSMJTMGNUCFJKC-RUZDIDTESA-N 1 2 454.546 2.545 50 0 JFAALO Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C3(C(=O)NCC[NH+]4CCOCC4)CC3)cc2)c1 ZINC000033115490 524193925 /nfs/dbraw/zinc/19/39/25/524193925.db2.gz KPYVCZYVAHTGEF-UHFFFAOYSA-N 1 2 457.596 2.584 50 0 JFAALO Cc1cc(C)cc(-n2ccn3c(CCCC(=O)N4CCN(c5cccc[nH+]5)CC4)nnc3c2=O)c1 ZINC000035506104 524357744 /nfs/dbraw/zinc/35/77/44/524357744.db2.gz POCHCQLLGFWNMN-UHFFFAOYSA-N 1 2 471.565 2.564 50 0 JFAALO Cc1cc(C)cc(N([C@@H](C)C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)S(C)(=O)=O)c1 ZINC000020512091 524409489 /nfs/dbraw/zinc/40/94/89/524409489.db2.gz JXHXEKWRRMUSRQ-IBGZPJMESA-N 1 2 473.595 2.531 50 0 JFAALO COc1ccc(NC(=O)/C=C/c2ccc(-n3cc[nH+]c3)cc2)cc1S(=O)(=O)N1CCOCC1 ZINC000012506657 524449891 /nfs/dbraw/zinc/44/98/91/524449891.db2.gz KFMBBKHQIGKLKL-RUDMXATFSA-N 1 2 468.535 2.554 50 0 JFAALO COc1ccc(NC(=O)[C@H](c2ccccc2)N2CC[NH+](CC(=O)N3CCOCC3)CC2)cc1Cl ZINC000022789590 524611699 /nfs/dbraw/zinc/61/16/99/524611699.db2.gz MOKLMRICPFGTCI-DEOSSOPVSA-N 1 2 487.000 2.505 50 0 JFAALO Cc1cc(N2CCN(C(=O)CCNS(=O)(=O)c3ccc(C)c(C)c3)CC2)nc(C(C)C)[nH+]1 ZINC000016103597 525072915 /nfs/dbraw/zinc/07/29/15/525072915.db2.gz JRLIABPUUAQRPB-UHFFFAOYSA-N 1 2 459.616 2.542 50 0 JFAALO C[C@@H]1C[C@@H](C)CN(C(=O)C[NH+]2CCN(CC(=O)Nc3ccccc3C(=O)Nc3ccccc3)CC2)C1 ZINC000022788439 525203445 /nfs/dbraw/zinc/20/34/45/525203445.db2.gz RYLYWFNODCGPJP-FGZHOGPDSA-N 1 2 491.636 3.000 50 0 JFAALO COc1ccc([C@H](NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c2[nH+]ccn2C)cc1 ZINC000016476378 525369909 /nfs/dbraw/zinc/36/99/09/525369909.db2.gz LANLFVQYDFHQAR-GCJKJVERSA-N 1 2 486.569 2.874 50 0 JFAALO Cc1cnc(SCC[NH+]2CCOCC2)nc1[C@@H]1CCCN(C(=O)C[C@@H]2NC(=O)c3ccccc32)C1 ZINC000014993009 526100779 /nfs/dbraw/zinc/10/07/79/526100779.db2.gz VHDMDMDPYFXKNA-KNQAVFIVSA-N 1 2 495.649 2.790 50 0 JFAALO O=C(NCC[NH+]1CCOCC1)C1(c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)CC1 ZINC000033115485 526317045 /nfs/dbraw/zinc/31/70/45/526317045.db2.gz HPHAIMNHDPCPOD-UHFFFAOYSA-N 1 2 463.987 2.621 50 0 JFAALO O=C(CCNS(=O)(=O)c1ccc2ccccc2c1)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000023881818 526513643 /nfs/dbraw/zinc/51/36/43/526513643.db2.gz DELJQHXQSUJDOV-UHFFFAOYSA-N 1 2 467.591 2.731 50 0 JFAALO O=C(CCc1nnc(C(=O)Nc2ccccc2)s1)NCC[NH+]1CCN(c2ccccc2F)CC1 ZINC000033061733 526664670 /nfs/dbraw/zinc/66/46/70/526664670.db2.gz MWFXWTCBVQHGEB-UHFFFAOYSA-N 1 2 482.585 2.801 50 0 JFAALO O=C(CCn1cnc2sc3c(c2c1=O)CCCC3)N[C@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000016260998 526686186 /nfs/dbraw/zinc/68/61/86/526686186.db2.gz GGIXXMDWKLPSGM-HXUWFJFHSA-N 1 2 466.607 2.917 50 0 JFAALO O=C(COc1ccc(Cl)cc1)N1CCO[C@H](C[NH+]2CCN(C(=O)c3ccccc3F)CC2)C1 ZINC000034686031 526952034 /nfs/dbraw/zinc/95/20/34/526952034.db2.gz UTGIAVXYKNPMNS-HXUWFJFHSA-N 1 2 475.948 2.543 50 0 JFAALO O=C(CSc1nc2c(c(=O)[nH]1)C[N@H+](Cc1ccccc1)CC2)NCc1ccc2c(c1)OCO2 ZINC000012415701 527056871 /nfs/dbraw/zinc/05/68/71/527056871.db2.gz UVZSXXXQSRUXBW-UHFFFAOYSA-N 1 2 464.547 2.878 50 0 JFAALO O=C(CSc1nc2c(c(=O)[nH]1)C[N@@H+](Cc1ccccc1)CC2)NCc1ccc2c(c1)OCO2 ZINC000012415701 527056875 /nfs/dbraw/zinc/05/68/75/527056875.db2.gz UVZSXXXQSRUXBW-UHFFFAOYSA-N 1 2 464.547 2.878 50 0 JFAALO Cc1nc2sccn2c1C[N@H+]1CC(=O)N(CCCN2CCCC2=O)C[C@@H](OCc2ccccc2)C1 ZINC000014732948 527209862 /nfs/dbraw/zinc/20/98/62/527209862.db2.gz VLZOPGMYAFCBPU-QFIPXVFZSA-N 1 2 495.649 2.946 50 0 JFAALO Cc1nc2sccn2c1C[N@@H+]1CC(=O)N(CCCN2CCCC2=O)C[C@@H](OCc2ccccc2)C1 ZINC000014732948 527209871 /nfs/dbraw/zinc/20/98/71/527209871.db2.gz VLZOPGMYAFCBPU-QFIPXVFZSA-N 1 2 495.649 2.946 50 0 JFAALO O=C(Cn1c(=O)c(=O)n(Cc2ccc(Cl)cc2)c2ccccc21)N1CCN(c2cccc[nH+]2)CC1 ZINC000033068522 527350001 /nfs/dbraw/zinc/35/00/01/527350001.db2.gz WHCLJACHBGSVJQ-UHFFFAOYSA-N 1 2 489.963 2.609 50 0 JFAALO O=C(NCCCN1CCCC1=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)Nc2ccccc2)CC1 ZINC000036311010 527662608 /nfs/dbraw/zinc/66/26/08/527662608.db2.gz IFZVMCLBRHSKPD-QHCPKHFHSA-N 1 2 455.603 2.524 50 0 JFAALO O=C(NCCCN1CCCC1=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)Nc2ccccc2)CC1 ZINC000036311012 527663030 /nfs/dbraw/zinc/66/30/30/527663030.db2.gz IFZVMCLBRHSKPD-HSZRJFAPSA-N 1 2 455.603 2.524 50 0 JFAALO CC(C)(C)NC(=O)C[N@@H+]1CCCN(C(=O)COc2ccc(C(=O)c3ccccc3)cc2)CC1 ZINC000008965960 554841452 /nfs/dbraw/zinc/84/14/52/554841452.db2.gz AYIZJMWSFJLCMT-UHFFFAOYSA-N 1 2 451.567 2.745 50 0 JFAALO CC(C)(C)NC(=O)C[N@H+]1CCCN(C(=O)COc2ccc(C(=O)c3ccccc3)cc2)CC1 ZINC000008965960 554841455 /nfs/dbraw/zinc/84/14/55/554841455.db2.gz AYIZJMWSFJLCMT-UHFFFAOYSA-N 1 2 451.567 2.745 50 0 JFAALO Cc1nnc(SCc2cc(=O)[nH]c(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)n2)s1 ZINC000009012193 554864517 /nfs/dbraw/zinc/86/45/17/554864517.db2.gz PFPHBWSUNDRTBF-UHFFFAOYSA-N 1 2 458.569 2.685 50 0 JFAALO Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N[C@H](C)c2ccc(-n3cc[nH+]c3)cc2)CC1 ZINC000009201717 554972571 /nfs/dbraw/zinc/97/25/71/554972571.db2.gz HJTWXWOTKYFMQK-OAHLLOKOSA-N 1 2 457.556 2.755 50 0 JFAALO O=C([C@H]1CCCN(c2ncnc3c2nc2n3CCCCC2)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000009211167 554980945 /nfs/dbraw/zinc/98/09/45/554980945.db2.gz OXTZCDZGKVKSKR-IBGZPJMESA-N 1 2 460.586 2.513 50 0 JFAALO COc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@@]21C(=O)Nc2ccc(Br)cc21 ZINC000009216341 554984499 /nfs/dbraw/zinc/98/44/99/554984499.db2.gz CRYMVZOZQSFNLZ-QYUDBREXSA-N 1 2 482.334 2.889 50 0 JFAALO COc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@@]21C(=O)Nc2ccc(Br)cc21 ZINC000009216341 554984502 /nfs/dbraw/zinc/98/45/02/554984502.db2.gz CRYMVZOZQSFNLZ-QYUDBREXSA-N 1 2 482.334 2.889 50 0 JFAALO O=C1Nc2ccc(Br)cc2[C@@]12[C@@H]1C(=O)N(CCc3ccccc3)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000009348796 555115051 /nfs/dbraw/zinc/11/50/51/555115051.db2.gz YTUIYBXIVNHRGJ-CMCWBKRRSA-N 1 2 480.362 2.918 50 0 JFAALO O=C1Nc2ccc(Br)cc2[C@@]12[C@@H]1C(=O)N(CCc3ccccc3)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000009348796 555115052 /nfs/dbraw/zinc/11/50/52/555115052.db2.gz YTUIYBXIVNHRGJ-CMCWBKRRSA-N 1 2 480.362 2.918 50 0 JFAALO CCN1C[C@@H](C[N@H+](C)CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)Oc2ccccc21 ZINC000009413023 555179898 /nfs/dbraw/zinc/17/98/98/555179898.db2.gz DABCIGSCDNXPBL-HXUWFJFHSA-N 1 2 472.611 2.629 50 0 JFAALO CCN1C[C@@H](C[N@@H+](C)CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)Oc2ccccc21 ZINC000009413023 555179901 /nfs/dbraw/zinc/17/99/01/555179901.db2.gz DABCIGSCDNXPBL-HXUWFJFHSA-N 1 2 472.611 2.629 50 0 JFAALO COc1ccc(CN2C(SCC(=O)OCc3ccccc3)=[NH+][C@H]3CS(=O)(=O)C[C@@H]32)cc1OC ZINC000009420238 555186927 /nfs/dbraw/zinc/18/69/27/555186927.db2.gz WJEQNUJSXMASOI-OALUTQOASA-N 1 2 490.603 2.518 50 0 JFAALO C[N@H+](CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1cnn(-c2ccccc2)c1 ZINC000009455290 555225680 /nfs/dbraw/zinc/22/56/80/555225680.db2.gz XVULMWMSXSYKDP-UHFFFAOYSA-N 1 2 453.568 2.727 50 0 JFAALO C[N@@H+](CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1cnn(-c2ccccc2)c1 ZINC000009455290 555225682 /nfs/dbraw/zinc/22/56/82/555225682.db2.gz XVULMWMSXSYKDP-UHFFFAOYSA-N 1 2 453.568 2.727 50 0 JFAALO Cc1ccc(NC(=O)C[N@@H+](Cc2cccs2)C[C@@H]2CCCO2)cc1S(=O)(=O)N1CCOCC1 ZINC000009585102 555394547 /nfs/dbraw/zinc/39/45/47/555394547.db2.gz ICCCKBWYEGFJPH-FQEVSTJZSA-N 1 2 493.651 2.697 50 0 JFAALO Cc1ccc(NC(=O)C[N@H+](Cc2cccs2)C[C@@H]2CCCO2)cc1S(=O)(=O)N1CCOCC1 ZINC000009585102 555394552 /nfs/dbraw/zinc/39/45/52/555394552.db2.gz ICCCKBWYEGFJPH-FQEVSTJZSA-N 1 2 493.651 2.697 50 0 JFAALO CCOc1ccc(NC(=O)C[N@H+](C)Cc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCC1 ZINC000009728208 555462498 /nfs/dbraw/zinc/46/24/98/555462498.db2.gz TUNGDZRGGUUZNZ-UHFFFAOYSA-N 1 2 475.567 2.669 50 0 JFAALO CCOc1ccc(NC(=O)C[N@@H+](C)Cc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCC1 ZINC000009728208 555462501 /nfs/dbraw/zinc/46/25/01/555462501.db2.gz TUNGDZRGGUUZNZ-UHFFFAOYSA-N 1 2 475.567 2.669 50 0 JFAALO CCn1c2ccc(S(=O)(=O)N3CCOCC3)cc2nc1C[N@H+](C)Cc1cnn(-c2ccccc2)c1 ZINC000009731309 555468106 /nfs/dbraw/zinc/46/81/06/555468106.db2.gz UYNBMNJMLNYVDO-UHFFFAOYSA-N 1 2 494.621 2.895 50 0 JFAALO CCn1c2ccc(S(=O)(=O)N3CCOCC3)cc2nc1C[N@@H+](C)Cc1cnn(-c2ccccc2)c1 ZINC000009731309 555468110 /nfs/dbraw/zinc/46/81/10/555468110.db2.gz UYNBMNJMLNYVDO-UHFFFAOYSA-N 1 2 494.621 2.895 50 0 JFAALO COc1cc2c(cc1OC)CN(C(=O)C[NH+]1CCC(n3c4ccccc4[nH]c3=O)CC1)CC2 ZINC000009741843 555473064 /nfs/dbraw/zinc/47/30/64/555473064.db2.gz YQBITLDTRKUYHS-UHFFFAOYSA-N 1 2 450.539 2.569 50 0 JFAALO CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCCn3cc[nH+]c3)C2)cc1Cl ZINC000013567128 555504195 /nfs/dbraw/zinc/50/41/95/555504195.db2.gz UIJDXYXBJXKLEM-MRXNPFEDSA-N 1 2 454.980 2.542 50 0 JFAALO COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C[N@@H+]1CCC[C@H]1c1cccs1 ZINC000009817474 555522140 /nfs/dbraw/zinc/52/21/40/555522140.db2.gz XXRGGTRPBICNDC-SFHVURJKSA-N 1 2 465.597 2.553 50 0 JFAALO COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C[N@H+]1CCC[C@H]1c1cccs1 ZINC000009817474 555522144 /nfs/dbraw/zinc/52/21/44/555522144.db2.gz XXRGGTRPBICNDC-SFHVURJKSA-N 1 2 465.597 2.553 50 0 JFAALO CC[NH+]1CCN(c2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccc(Cl)cc32)CC1 ZINC000009829977 555529038 /nfs/dbraw/zinc/52/90/38/555529038.db2.gz MOWQEQQMTSZILJ-UHFFFAOYSA-N 1 2 456.959 2.906 50 0 JFAALO COc1ccccc1[C@H]1C[C@@H](C(F)(F)F)n2ncc(C(=O)NCC[NH+]3CCOCC3)c2N1 ZINC000019894428 555532147 /nfs/dbraw/zinc/53/21/47/555532147.db2.gz IPWIZRMRZOTCKV-AEFFLSMTSA-N 1 2 453.465 2.614 50 0 JFAALO COc1ccccc1[C@H]1C[C@H](C(F)(F)F)n2ncc(C(=O)NCC[NH+]3CCOCC3)c2N1 ZINC000019894430 555532564 /nfs/dbraw/zinc/53/25/64/555532564.db2.gz IPWIZRMRZOTCKV-SJLPKXTDSA-N 1 2 453.465 2.614 50 0 JFAALO COc1ccc(/C=C(\NC(=O)c2ccc(Cl)cc2)C(=O)NCC[NH+]2CCOCC2)cc1OC ZINC000019911201 555537796 /nfs/dbraw/zinc/53/77/96/555537796.db2.gz YWQQEDXAQXTMMS-HKWRFOASSA-N 1 2 473.957 2.577 50 0 JFAALO COc1cc2c(c3oc(=O)c(CCC(=O)NCC[NH+]4CCOCC4)c(C)c13)CCC(C)(C)O2 ZINC000013624524 555538541 /nfs/dbraw/zinc/53/85/41/555538541.db2.gz JGSAKBZQYZEEGE-UHFFFAOYSA-N 1 2 458.555 2.595 50 0 JFAALO CCOc1ccccc1Nc1nc(N)nc(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)n1 ZINC000019944562 555562747 /nfs/dbraw/zinc/56/27/47/555562747.db2.gz QNZGWNVLDCYSFP-UHFFFAOYSA-N 1 2 463.542 2.643 50 0 JFAALO O=C([C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000020044885 555615943 /nfs/dbraw/zinc/61/59/43/555615943.db2.gz JONSILKEYQVZQM-LJQANCHMSA-N 1 2 463.550 2.710 50 0 JFAALO Cc1ccc(S(=O)(=O)N(CC(=O)NCC[NH+]2CCOCC2)c2ccc(C)c(Cl)c2)cc1 ZINC000013858165 555636416 /nfs/dbraw/zinc/63/64/16/555636416.db2.gz GEWNKTNXYZSPRB-UHFFFAOYSA-N 1 2 466.003 2.601 50 0 JFAALO Cc1cnc(SCC[NH+]2CCOCC2)nc1[C@@H]1CCCN(C(=O)COc2ccccc2)C1 ZINC000020136538 555660729 /nfs/dbraw/zinc/66/07/29/555660729.db2.gz BIGRLRNUJBYSAF-HXUWFJFHSA-N 1 2 456.612 2.994 50 0 JFAALO O=C(C[NH+]1CCC(C(=O)Nc2ccccc2)CC1)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 ZINC000014017725 555671416 /nfs/dbraw/zinc/67/14/16/555671416.db2.gz REHXXPPFATUVDM-HSZRJFAPSA-N 1 2 469.607 2.553 50 0 JFAALO Cc1ccc(C(=O)CCC(=O)Nc2ccc(S(=O)(=O)NCCC[NH+]3CCOCC3)cc2)s1 ZINC000014021372 555672939 /nfs/dbraw/zinc/67/29/39/555672939.db2.gz GMPHUFJGYZGWQE-UHFFFAOYSA-N 1 2 479.624 2.659 50 0 JFAALO Cc1nn(-c2ccccc2)c(C)c1C[N@H+](C)CC(=O)NN1C(=O)N[C@@](C)(CCc2ccccc2)C1=O ZINC000014092854 555685278 /nfs/dbraw/zinc/68/52/78/555685278.db2.gz VXASJFREGVKVFZ-MHZLTWQESA-N 1 2 488.592 2.895 50 0 JFAALO Cc1nn(-c2ccccc2)c(C)c1C[N@@H+](C)CC(=O)NN1C(=O)N[C@@](C)(CCc2ccccc2)C1=O ZINC000014092854 555685280 /nfs/dbraw/zinc/68/52/80/555685280.db2.gz VXASJFREGVKVFZ-MHZLTWQESA-N 1 2 488.592 2.895 50 0 JFAALO Cc1ccc(N([C@@H](C)C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)S(C)(=O)=O)cc1C ZINC000014154641 555712284 /nfs/dbraw/zinc/71/22/84/555712284.db2.gz BCFPOZUCIBGDOK-IBGZPJMESA-N 1 2 473.595 2.531 50 0 JFAALO Cn1cc[nH+]c1[C@@H](NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1ccc(F)cc1 ZINC000010656338 555730771 /nfs/dbraw/zinc/73/07/71/555730771.db2.gz HCSVAINGXNLNBX-ZHRRBRCNSA-N 1 2 450.470 2.589 50 0 JFAALO CCN1c2cc(C(=O)N3CCN(c4cccc[nH+]4)CC3)ccc2S(=O)(=O)c2ccccc2C1=O ZINC000020242947 555739646 /nfs/dbraw/zinc/73/96/46/555739646.db2.gz HODOSRWWOINJPF-UHFFFAOYSA-N 1 2 476.558 2.857 50 0 JFAALO COc1ccc2c(CC(=O)Nc3cc(S(=O)(=O)N4CC[NH+](C)CC4)ccc3OC)coc2c1 ZINC000014249438 555752442 /nfs/dbraw/zinc/75/24/42/555752442.db2.gz IDWVDLGONGRKEX-UHFFFAOYSA-N 1 2 473.551 2.567 50 0 JFAALO CCOC(=O)C1=C(C[N@@H+]2CCc3ccccc3C2)NC(=O)N[C@H]1c1cccc(OC)c1OC ZINC000020283644 555753087 /nfs/dbraw/zinc/75/30/87/555753087.db2.gz HXSYMRGCCAMSPU-QFIPXVFZSA-N 1 2 451.523 2.933 50 0 JFAALO CCOC(=O)C1=C(C[N@H+]2CCc3ccccc3C2)NC(=O)N[C@H]1c1cccc(OC)c1OC ZINC000020283644 555753091 /nfs/dbraw/zinc/75/30/91/555753091.db2.gz HXSYMRGCCAMSPU-QFIPXVFZSA-N 1 2 451.523 2.933 50 0 JFAALO C[C@H](NC(=O)C(=O)NCc1cccnc1)[C@H](c1cccs1)[NH+]1CCN(c2ccccc2F)CC1 ZINC000020288815 555758695 /nfs/dbraw/zinc/75/86/95/555758695.db2.gz CNJPDAUJLBGSDY-FDDCHVKYSA-N 1 2 481.597 2.967 50 0 JFAALO COc1ccccc1N1CC[NH+]([C@H](c2cccs2)[C@H](C)NC(=O)C(=O)NCc2cccnc2)CC1 ZINC000020289698 555761195 /nfs/dbraw/zinc/76/11/95/555761195.db2.gz XQHFUKWHASEBBU-CYFREDJKSA-N 1 2 493.633 2.836 50 0 JFAALO COc1ccc2[nH]c3c([nH]c(=S)n(CCCCC(=O)NCCC[NH+]4CCOCC4)c3=O)c2c1 ZINC000020331368 555776611 /nfs/dbraw/zinc/77/66/11/555776611.db2.gz OVSOLDGNNZGGJT-UHFFFAOYSA-N 1 2 473.599 2.558 50 0 JFAALO O=C(Nc1nc2c(s1)C(=O)C[C@H](C(=O)NCC1([NH+]3CCOCC3)CCCC1)C2)c1cccs1 ZINC000020351749 555779995 /nfs/dbraw/zinc/77/99/95/555779995.db2.gz PKXDLVYPIPZEJM-OAHLLOKOSA-N 1 2 488.635 2.963 50 0 JFAALO O=C(NCCn1ncc2c1nc[nH+]c2N1CCN(c2ccc(F)cc2)CC1)c1cccs1 ZINC000011666024 555795590 /nfs/dbraw/zinc/79/55/90/555795590.db2.gz QKWCNNKDDHHGQI-UHFFFAOYSA-N 1 2 451.531 2.784 50 0 JFAALO COc1cc(C(=O)NCCn2ncc3c2nc[nH+]c3N2CCCCCC2)cc(OC)c1OC ZINC000011665978 555795614 /nfs/dbraw/zinc/79/56/14/555795614.db2.gz LCEUJHQPQWCIQH-UHFFFAOYSA-N 1 2 454.531 2.663 50 0 JFAALO Cc1cccc2c(=O)c(-c3ccc4c(c3)OCO4)c(NC(=O)C[NH+]3CCC(C(N)=O)CC3)oc12 ZINC000011691995 555800952 /nfs/dbraw/zinc/80/09/52/555800952.db2.gz KWOONAODEOHTPH-UHFFFAOYSA-N 1 2 463.490 2.633 50 0 JFAALO CCCc1nnc2c3ccccc3c(-c3ccc(C)c(S(=O)(=O)N4CC[NH+](CCO)CC4)c3)nn12 ZINC000020533617 555805213 /nfs/dbraw/zinc/80/52/13/555805213.db2.gz MQDTZMFLCRYPGX-UHFFFAOYSA-N 1 2 494.621 2.504 50 0 JFAALO COc1ccc(C(=O)N[C@H](c2[nH+]ccn2C)c2ccc(F)cc2)cc1S(=O)(=O)NC1CC1 ZINC000014405366 555808033 /nfs/dbraw/zinc/80/80/33/555808033.db2.gz AYWJYCQKXKQRAB-FQEVSTJZSA-N 1 2 458.515 2.528 50 0 JFAALO COc1cccc(CN2C[C@H](OCC3CC3)CN(C(=O)[C@@H]3CCCN(c4cccc[nH+]4)C3)CC2=O)c1 ZINC000014536434 555825648 /nfs/dbraw/zinc/82/56/48/555825648.db2.gz QODSYTBYGNZWQV-NOZRDPDXSA-N 1 2 492.620 2.973 50 0 JFAALO COc1cc(C[N@H+]2CCc3c(C(=O)N[C@H](C)c4ccco4)c(OC)cc(=O)n3CC2)cc2c1OCO2 ZINC000020600832 555841823 /nfs/dbraw/zinc/84/18/23/555841823.db2.gz BHTPFEFIESYTHO-MRXNPFEDSA-N 1 2 495.532 2.737 50 0 JFAALO COc1cc(C[N@@H+]2CCc3c(C(=O)N[C@H](C)c4ccco4)c(OC)cc(=O)n3CC2)cc2c1OCO2 ZINC000020600832 555841826 /nfs/dbraw/zinc/84/18/26/555841826.db2.gz BHTPFEFIESYTHO-MRXNPFEDSA-N 1 2 495.532 2.737 50 0 JFAALO COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NC3CCCCCC3)[N@H+](Cc3ccc(OC)cc3F)C2)nn1 ZINC000014999083 555843606 /nfs/dbraw/zinc/84/36/06/555843606.db2.gz KQXXWZOJARMNIF-GCJKJVERSA-N 1 2 473.549 2.867 50 0 JFAALO COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NC3CCCCCC3)[N@@H+](Cc3ccc(OC)cc3F)C2)nn1 ZINC000014999083 555843609 /nfs/dbraw/zinc/84/36/09/555843609.db2.gz KQXXWZOJARMNIF-GCJKJVERSA-N 1 2 473.549 2.867 50 0 JFAALO CC[NH+]1CCN(CCNC(=O)c2ccc3c(c2)[nH]c(=S)n(Cc2ccc(Cl)cc2)c3=O)CC1 ZINC000020644056 555846018 /nfs/dbraw/zinc/84/60/18/555846018.db2.gz UIYUJWUIUSNNKI-UHFFFAOYSA-N 1 2 486.041 2.754 50 0 JFAALO COCC(=O)Nc1cc2nc(C3CCC3)n(C)c2c(C(=O)N2CCN(c3cccc[nH+]3)CC2)c1 ZINC000011912023 555860345 /nfs/dbraw/zinc/86/03/45/555860345.db2.gz BGLXKNDFZDEDLF-UHFFFAOYSA-N 1 2 462.554 2.783 50 0 JFAALO CCOc1ccc(C[N@@H+]2C[C@@H](n3cc(C(=O)OC)nn3)C[C@H]2C(=O)NCc2ccc(OC)cc2)cc1 ZINC000012035314 555888453 /nfs/dbraw/zinc/88/84/53/555888453.db2.gz OFNQMVOVAVQDKA-RDPSFJRHSA-N 1 2 493.564 2.604 50 0 JFAALO CCOc1ccc(C[N@H+]2C[C@@H](n3cc(C(=O)OC)nn3)C[C@H]2C(=O)NCc2ccc(OC)cc2)cc1 ZINC000012035314 555888456 /nfs/dbraw/zinc/88/84/56/555888456.db2.gz OFNQMVOVAVQDKA-RDPSFJRHSA-N 1 2 493.564 2.604 50 0 JFAALO O=C(c1cc(S(=O)(=O)NC2CC2)ccc1Br)N1CC[NH+](Cc2ccsc2)CC1 ZINC000022240019 555895215 /nfs/dbraw/zinc/89/52/15/555895215.db2.gz KOLXGMGERWERAZ-UHFFFAOYSA-N 1 2 484.441 2.909 50 0 JFAALO COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000015378690 555901632 /nfs/dbraw/zinc/90/16/32/555901632.db2.gz XUTIRZQSHNXYJE-JOCHJYFZSA-N 1 2 454.958 2.844 50 0 JFAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)NCc4ccccc4)cc1)[N@H+](C)CC3)OCO2 ZINC000015414710 555906193 /nfs/dbraw/zinc/90/61/93/555906193.db2.gz ZBVDBPVSAOZKEQ-QHCPKHFHSA-N 1 2 498.543 2.907 50 0 biogenic JFAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)NCc4ccccc4)cc1)[N@@H+](C)CC3)OCO2 ZINC000015414710 555906194 /nfs/dbraw/zinc/90/61/94/555906194.db2.gz ZBVDBPVSAOZKEQ-QHCPKHFHSA-N 1 2 498.543 2.907 50 0 biogenic JFAALO CCCCCNC(=O)c1cccc(-n2nnnc2[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)c1 ZINC000015415086 555906920 /nfs/dbraw/zinc/90/69/20/555906920.db2.gz HYFYGYAIWDGPEO-OAQYLSRUSA-N 1 2 478.553 2.897 50 0 biogenic JFAALO CCCCCNC(=O)c1cccc(-n2nnnc2[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)c1 ZINC000015415086 555906922 /nfs/dbraw/zinc/90/69/22/555906922.db2.gz HYFYGYAIWDGPEO-OAQYLSRUSA-N 1 2 478.553 2.897 50 0 biogenic JFAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1cccc(C(=O)NC(C)(C)C)c1)[N@H+](C)CC3)OCO2 ZINC000015415350 555907482 /nfs/dbraw/zinc/90/74/82/555907482.db2.gz YLLVORIJFAZMHT-LJQANCHMSA-N 1 2 464.526 2.505 50 0 biogenic JFAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1cccc(C(=O)NC(C)(C)C)c1)[N@@H+](C)CC3)OCO2 ZINC000015415350 555907486 /nfs/dbraw/zinc/90/74/86/555907486.db2.gz YLLVORIJFAZMHT-LJQANCHMSA-N 1 2 464.526 2.505 50 0 biogenic JFAALO COc1ccc(C(=O)N2CC[NH+](CCN3C(=O)c4cccc5cccc(c54)C3=O)CC2)cc1OC ZINC000015441298 555909538 /nfs/dbraw/zinc/90/95/38/555909538.db2.gz XHADKAZGMUCQAK-UHFFFAOYSA-N 1 2 473.529 2.911 50 0 JFAALO Cc1cc(C)c(-c2csc(NC(=O)CN3CC[NH+]([C@H](C)C(=O)NC4CC4)CC3)n2)c(C)c1 ZINC000022275639 555912780 /nfs/dbraw/zinc/91/27/80/555912780.db2.gz OMBYDNCGTJPGQK-GOSISDBHSA-N 1 2 455.628 2.959 50 0 JFAALO O=C(C[C@@]1(c2ccccc2)CC(=O)N(CCn2cc[nH+]c2)C1=O)N(CC1CCC1)C[C@H]1CCCO1 ZINC000012151194 555923782 /nfs/dbraw/zinc/92/37/82/555923782.db2.gz XXXBKMCBNYHZNU-KCWPFWIISA-N 1 2 478.593 2.778 50 0 JFAALO CCn1c(C)[nH+]c2cc(NS(=O)(=O)c3ccccc3)cc(C(=O)NCCc3cnccn3)c21 ZINC000012151621 555924465 /nfs/dbraw/zinc/92/44/65/555924465.db2.gz CXIJIFPHHKDMIY-UHFFFAOYSA-N 1 2 464.551 2.928 50 0 JFAALO CCc1nc2n(n1)C(=O)C([C@@H](c1ccc(Br)cc1)N1CC[NH+](CCO)CC1)S2 ZINC000022854606 555961215 /nfs/dbraw/zinc/96/12/15/555961215.db2.gz YMONYGAHUVXFAC-MRXNPFEDSA-N 1 2 466.405 2.521 50 0 JFAALO O=C1CS[C@]2(c3ccccc3N(C[NH+]3CCC4(CC3)OCCO4)C2=O)N1c1ccc(F)cc1 ZINC000012377320 555965801 /nfs/dbraw/zinc/96/58/01/555965801.db2.gz WVLFOWZMPXWVPH-DEOSSOPVSA-N 1 2 469.538 2.902 50 0 JFAALO O=C(CSc1nc(=O)n(CC[NH+]2CCOCC2)c2c1CCC2)Nc1cccc2ccccc21 ZINC000022908895 555965936 /nfs/dbraw/zinc/96/59/36/555965936.db2.gz GKQZBRBRQUTQPG-UHFFFAOYSA-N 1 2 464.591 2.948 50 0 JFAALO C[C@@H](C(=O)Nc1ccc(Br)cc1)N1CC[NH+](CC(=O)N2CCCCCC2)CC1 ZINC000022924517 555976915 /nfs/dbraw/zinc/97/69/15/555976915.db2.gz IHGZHYAVUIHVFJ-KRWDZBQOSA-N 1 2 451.409 2.796 50 0 JFAALO C[C@H](C(=O)Nc1ccc(Br)cc1)N1CC[NH+](CC(=O)N2CCCCCC2)CC1 ZINC000022924511 555977055 /nfs/dbraw/zinc/97/70/55/555977055.db2.gz IHGZHYAVUIHVFJ-QGZVFWFLSA-N 1 2 451.409 2.796 50 0 JFAALO O=C(C[NH+]1CCN(Cc2ccc3c(c2)OCO3)CC1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 ZINC000022928689 555979903 /nfs/dbraw/zinc/97/99/03/555979903.db2.gz UACVXQGUHNTKOE-NRFANRHFSA-N 1 2 465.550 2.668 50 0 JFAALO O=C(CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 ZINC000022928689 555979907 /nfs/dbraw/zinc/97/99/07/555979907.db2.gz UACVXQGUHNTKOE-NRFANRHFSA-N 1 2 465.550 2.668 50 0 JFAALO Cc1ccc(NC(=O)[C@H](C)N2CC[NH+](CC(=O)N3CCCCC3)CC2)c(Br)c1 ZINC000022930491 555983865 /nfs/dbraw/zinc/98/38/65/555983865.db2.gz ZKIVPMYDUQVWCZ-KRWDZBQOSA-N 1 2 451.409 2.715 50 0 JFAALO O=S1(=O)CC[C@H](Cc2nn(CN3CC[NH+](Cc4ccc(Cl)cc4)CC3)c(=S)o2)C1 ZINC000022934815 555987498 /nfs/dbraw/zinc/98/74/98/555987498.db2.gz XPSYOGOZGLVOQU-MRXNPFEDSA-N 1 2 457.021 2.611 50 0 JFAALO COc1cc(C)c(C[NH+]2CCN(C(=O)CSc3nc4nc(C)cc(C)n4n3)CC2)cc1OC ZINC000022983160 555995082 /nfs/dbraw/zinc/99/50/82/555995082.db2.gz FIDILQGVGDTZPL-UHFFFAOYSA-N 1 2 470.599 2.503 50 0 JFAALO O=C(CCc1nnc2ccc(NCc3ccc(F)cc3)nn21)N1CCN(c2cccc[nH+]2)CC1 ZINC000015776499 555996367 /nfs/dbraw/zinc/99/63/67/555996367.db2.gz IOVYXAABSAWCMT-UHFFFAOYSA-N 1 2 460.517 2.552 50 0 JFAALO CC[N@H+](CCCNC(=O)C1CCN(c2nnc(N3CCCC3=O)s2)CC1)c1ccccc1 ZINC000015777351 555996887 /nfs/dbraw/zinc/99/68/87/555996887.db2.gz YFOVZMXXWVRORO-UHFFFAOYSA-N 1 2 456.616 2.914 50 0 JFAALO CC[N@@H+](CCCNC(=O)C1CCN(c2nnc(N3CCCC3=O)s2)CC1)c1ccccc1 ZINC000015777351 555996891 /nfs/dbraw/zinc/99/68/91/555996891.db2.gz YFOVZMXXWVRORO-UHFFFAOYSA-N 1 2 456.616 2.914 50 0 JFAALO Cc1oc(-c2ccc(C(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)nc1C[NH+]1CCN(c2ccccc2)CC1 ZINC000015785926 556005183 /nfs/dbraw/zinc/00/51/83/556005183.db2.gz KBNFAXRIRKVHFB-JOCHJYFZSA-N 1 2 494.617 2.889 50 0 JFAALO CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(N4CCCC4)[nH+]c3)CC2)cc1 ZINC000023101255 556008201 /nfs/dbraw/zinc/00/82/01/556008201.db2.gz QDGBTQZDQWKVBF-UHFFFAOYSA-N 1 2 470.595 2.602 50 0 JFAALO CCc1ccc(C(=O)NCc2cn3cc(Cl)ccc3[nH+]2)cc1S(=O)(=O)N1CCOCC1 ZINC000023110986 556010847 /nfs/dbraw/zinc/01/08/47/556010847.db2.gz OGESHEHSDRYCMC-UHFFFAOYSA-N 1 2 462.959 2.501 50 0 JFAALO O=C(Nc1nc2c(s1)C(=O)C[C@@H](C(=O)N1CC[NH+](Cc3cccs3)CC1)C2)c1cccnc1 ZINC000023129750 556018936 /nfs/dbraw/zinc/01/89/36/556018936.db2.gz RHRDOBGHFYDRMM-INIZCTEOSA-N 1 2 481.603 2.941 50 0 JFAALO Cc1cc(C)n(-c2cc(N3CCN(S(=O)(=O)c4ccc(OC(F)(F)F)cc4)CC3)[nH+]c(C)n2)n1 ZINC000023144469 556022869 /nfs/dbraw/zinc/02/28/69/556022869.db2.gz UAZOCDHBRMVWGF-UHFFFAOYSA-N 1 2 496.515 2.997 50 0 JFAALO COc1ccc([C@@H](NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c2[nH+]ccn2C)cc1 ZINC000012547221 556024054 /nfs/dbraw/zinc/02/40/54/556024054.db2.gz CFIOBAASAVOARK-HSZRJFAPSA-N 1 2 462.531 2.996 50 0 JFAALO Cn1cc[nH+]c1[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1ccccc1 ZINC000012547763 556024795 /nfs/dbraw/zinc/02/47/95/556024795.db2.gz NMNFTKRBWPEUGE-WIYYLYMNSA-N 1 2 456.543 2.866 50 0 JFAALO O=c1[nH]c(CSc2nnc(NCCC[NH+]3CCOCC3)s2)nc2cc(Cl)ccc21 ZINC000012550246 556030971 /nfs/dbraw/zinc/03/09/71/556030971.db2.gz OGZQKTHXGNTMRC-UHFFFAOYSA-N 1 2 452.993 2.855 50 0 JFAALO Cn1cc[nH+]c1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1F ZINC000012550975 556032304 /nfs/dbraw/zinc/03/23/04/556032304.db2.gz AUHHVTLBGTXXPW-OAQYLSRUSA-N 1 2 456.543 2.866 50 0 JFAALO COc1ccc(COC[C@@H](O)C[NH+]2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc1OC ZINC000023243111 556033672 /nfs/dbraw/zinc/03/36/72/556033672.db2.gz OVEAGRJPFKIFOI-QFIPXVFZSA-N 1 2 492.638 2.711 50 0 JFAALO Cn1cc[nH+]c1[C@H](NC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1cccc(F)c1 ZINC000012556876 556043545 /nfs/dbraw/zinc/04/35/45/556043545.db2.gz MLJOMBAWKRSXGT-OAQYLSRUSA-N 1 2 481.553 2.626 50 0 JFAALO COc1cccc([C@@H](NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c2[nH+]ccn2C)c1 ZINC000012559911 556051132 /nfs/dbraw/zinc/05/11/32/556051132.db2.gz YILMMVSJBTXENS-JOCHJYFZSA-N 1 2 486.569 2.874 50 0 JFAALO O=C(c1ccc(S(=O)(=O)NCc2ccco2)cc1)N1CC[NH+](Cc2ccccc2F)CC1 ZINC000023442923 556061161 /nfs/dbraw/zinc/06/11/61/556061161.db2.gz KNMFPUNULDRDGB-UHFFFAOYSA-N 1 2 457.527 2.855 50 0 JFAALO Cc1ccc(OCc2nc(CC(=O)N3CCN(c4[nH+]cnc5c4cnn5C)CC3)cs2)cc1 ZINC000023463183 556073052 /nfs/dbraw/zinc/07/30/52/556073052.db2.gz NIUUKZNRZUCFDR-UHFFFAOYSA-N 1 2 463.567 2.599 50 0 JFAALO COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3[nH+]ccn3C)c3ccccc3)CC2)cc1 ZINC000012573308 556074190 /nfs/dbraw/zinc/07/41/90/556074190.db2.gz VVWOENIMVGVGFJ-JOCHJYFZSA-N 1 2 468.579 2.735 50 0 JFAALO COc1ccc(C[NH+]2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)c3ccco3)CC2)cc1OC ZINC000023740459 556086763 /nfs/dbraw/zinc/08/67/63/556086763.db2.gz MQXPMZQMDGPYAG-QFIPXVFZSA-N 1 2 477.561 2.982 50 0 JFAALO O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)N1CC[NH+](Cc2ccncc2)CC1 ZINC000023801018 556088593 /nfs/dbraw/zinc/08/85/93/556088593.db2.gz RPDZAWKFWTYIEB-UHFFFAOYSA-N 1 2 482.650 2.706 50 0 JFAALO COc1ccc(Cl)cc1NC(=S)N(CC[NH+]1CCOCC1)C1CCN(C(C)=O)CC1 ZINC000015961351 556092739 /nfs/dbraw/zinc/09/27/39/556092739.db2.gz GATLJFMLIKGTTP-UHFFFAOYSA-N 1 2 455.024 2.691 50 0 JFAALO O=C(c1ccccc1S[C@@H]1CCS(=O)(=O)C1)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000023866335 556094824 /nfs/dbraw/zinc/09/48/24/556094824.db2.gz CPXIFCJIVAUIRF-HXUWFJFHSA-N 1 2 472.632 2.859 50 0 JFAALO CCn1c(SCC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)nnc1-c1ccco1 ZINC000023882964 556098821 /nfs/dbraw/zinc/09/88/21/556098821.db2.gz WDEIVXRTWVJEOB-UHFFFAOYSA-N 1 2 455.540 2.723 50 0 JFAALO Cn1ccnc1SCC(=O)Nc1ccc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000023909091 556100792 /nfs/dbraw/zinc/10/07/92/556100792.db2.gz XVKAYLHZIWBOHD-UHFFFAOYSA-N 1 2 493.589 2.838 50 0 JFAALO C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N[C@@H](C[NH+]2CCOCC2)c2ccccc2)C1=O ZINC000023955662 556103912 /nfs/dbraw/zinc/10/39/12/556103912.db2.gz ALAHPTOUFFUBPW-RBJSKKJNSA-N 1 2 486.572 2.797 50 0 JFAALO C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)C1=O ZINC000023955619 556104078 /nfs/dbraw/zinc/10/40/78/556104078.db2.gz PYWCGWYHTPMRNA-LJAQVGFWSA-N 1 2 498.583 2.886 50 0 JFAALO CN(c1ccc(OCC(=O)N2CC[NH+](Cc3ccncc3)CC2)cc1)S(=O)(=O)c1cccs1 ZINC000023955836 556104317 /nfs/dbraw/zinc/10/43/17/556104317.db2.gz UIMSTKOATINFKZ-UHFFFAOYSA-N 1 2 486.619 2.691 50 0 JFAALO O=C(N[C@H](C[NH+]1CCOCC1)c1ccccc1)c1cccc(S(=O)(=O)NCc2ccccc2)c1 ZINC000023956411 556105153 /nfs/dbraw/zinc/10/51/53/556105153.db2.gz IAKURPMXMNBDEV-RUZDIDTESA-N 1 2 479.602 2.968 50 0 JFAALO O=C(c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)N1CC[NH+](Cc2ccncc2)CC1 ZINC000023957295 556106959 /nfs/dbraw/zinc/10/69/59/556106959.db2.gz ATOYEGRSJGAQIX-UHFFFAOYSA-N 1 2 494.573 2.612 50 0 JFAALO COc1ccccc1-n1c(C)nnc1SCC(=O)NCc1ccccc1C[NH+]1CCOCC1 ZINC000023995077 556115027 /nfs/dbraw/zinc/11/50/27/556115027.db2.gz QHPZFFIDATXUMS-UHFFFAOYSA-N 1 2 467.595 2.825 50 0 JFAALO COc1cc(OC)cc([C@H](NC(=O)CCCc2nc3ccccc3c(=O)[nH]2)c2[nH+]ccn2C)c1 ZINC000024024413 556117269 /nfs/dbraw/zinc/11/72/69/556117269.db2.gz ZIUULUVHRLJHPT-QHCPKHFHSA-N 1 2 461.522 2.902 50 0 JFAALO C[C@]1(C2CC2)NC(=O)N(CC(=O)N2CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1=O ZINC000024132496 556122635 /nfs/dbraw/zinc/12/26/35/556122635.db2.gz XZGJVEBSHDPMCM-AREMUKBSSA-N 1 2 482.531 2.919 50 0 JFAALO CC(=O)N(c1nc(/C=C/C(=O)N2CC[NH+](CC(=O)N3CCCCC3)CC2)cs1)c1ccccc1 ZINC000012907335 556126157 /nfs/dbraw/zinc/12/61/57/556126157.db2.gz ZWZFQLNRZHQJMV-ZHACJKMWSA-N 1 2 481.622 2.998 50 0 JFAALO Cc1cc(N2CCN(C(=O)CN3C(=O)N[C@](C)(CCc4ccccc4)C3=O)CC2)nc(C(C)C)[nH+]1 ZINC000024751148 556149382 /nfs/dbraw/zinc/14/93/82/556149382.db2.gz JDZHEPBOQRCGKJ-AREMUKBSSA-N 1 2 478.597 2.500 50 0 JFAALO COc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3nc(C[N@@H+]4CCC[C@@H](C)C4)cs3)C2=O)cc1 ZINC000024886874 556162197 /nfs/dbraw/zinc/16/21/97/556162197.db2.gz PHRSHCSNMXJTSO-CMJOXMDJSA-N 1 2 471.583 2.789 50 0 JFAALO COc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3nc(C[N@H+]4CCC[C@@H](C)C4)cs3)C2=O)cc1 ZINC000024886874 556162199 /nfs/dbraw/zinc/16/21/99/556162199.db2.gz PHRSHCSNMXJTSO-CMJOXMDJSA-N 1 2 471.583 2.789 50 0 JFAALO COc1ccc(-n2c(=O)c3ccccc3nc2S[C@@H](CN2CCCC2=O)C[NH+]2CCOCC2)cc1 ZINC000024978534 556167381 /nfs/dbraw/zinc/16/73/81/556167381.db2.gz UVXZRHBEVMQQQE-OAQYLSRUSA-N 1 2 494.617 2.810 50 0 JFAALO COc1ccc(CC(=O)NCC[NH+]2CCN(c3ccc(C(F)(F)F)cn3)CC2)c(OC)c1OC ZINC000012976390 556169145 /nfs/dbraw/zinc/16/91/45/556169145.db2.gz DXLPKMBSODNGTK-UHFFFAOYSA-N 1 2 482.503 2.607 50 0 JFAALO CCOC(=O)C1=C(C[NH+]2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)NC(=O)N[C@H]1c1ccco1 ZINC000025151979 556192731 /nfs/dbraw/zinc/19/27/31/556192731.db2.gz HHPBXMXYEOAZJF-QHCPKHFHSA-N 1 2 495.532 2.817 50 0 JFAALO O=C(NCc1ccc(Cl)cc1)c1nnsc1NC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000025184159 556203665 /nfs/dbraw/zinc/20/36/65/556203665.db2.gz DNXSGLUHJWSUKH-UHFFFAOYSA-N 1 2 457.947 2.871 50 0 JFAALO O=C(NC(=S)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1c(F)c(F)c(F)c(F)c1F ZINC000025285468 556207591 /nfs/dbraw/zinc/20/75/91/556207591.db2.gz ZMNWTOPUYUBASR-UHFFFAOYSA-N 1 2 473.423 2.943 50 0 JFAALO COc1cc(OC)cc([C@H](NC(=O)COc2ccc3c(c2)CCC(=O)N3)c2[nH+]ccn2C)c1 ZINC000025457742 556216720 /nfs/dbraw/zinc/21/67/20/556216720.db2.gz PCOUJDRSYFOOGN-QHCPKHFHSA-N 1 2 450.495 2.607 50 0 JFAALO CC(C)(CNC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1)[NH+]1CCOCC1 ZINC000025540690 556219676 /nfs/dbraw/zinc/21/96/76/556219676.db2.gz BOFUNQWJGOCPQZ-UHFFFAOYSA-N 1 2 483.993 2.798 50 0 JFAALO O=C(NCc1ccccc1)C(=O)NC[C@H](c1cccnc1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000017179128 556233920 /nfs/dbraw/zinc/23/39/20/556233920.db2.gz MTAFRZNWVNMHKS-XMMPIXPASA-N 1 2 461.541 2.517 50 0 JFAALO COC(=O)c1ccc(CNC(=O)[C@H](C)[NH+]2CCN([C@@H](C)c3nc(Cc4ccccc4)no3)CC2)cc1 ZINC000026636052 556258429 /nfs/dbraw/zinc/25/84/29/556258429.db2.gz FRUMOTIMHXRHQH-PMACEKPBSA-N 1 2 491.592 2.831 50 0 JFAALO CCCCn1c(N)c(N(Cc2ccco2)C(=O)Cn2c(CC)[nH+]c3ccccc32)c(=O)[nH]c1=O ZINC000017344072 556259110 /nfs/dbraw/zinc/25/91/10/556259110.db2.gz NLQRUOOMHRHNQQ-UHFFFAOYSA-N 1 2 464.526 2.657 50 0 JFAALO CC[NH+]1CCN(C(=O)[C@@H](C)OC(=O)c2ccc(NS(=O)(=O)c3ccc(C)c(C)c3)cc2)CC1 ZINC000013063401 556260140 /nfs/dbraw/zinc/26/01/40/556260140.db2.gz BSVLNOJECMBMSN-LJQANCHMSA-N 1 2 473.595 2.814 50 0 JFAALO CCOC(=O)C1C(C[NH+]2CCN(c3cccc(C)c3)CC2)=NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000027384216 556277725 /nfs/dbraw/zinc/27/77/25/556277725.db2.gz HCTPXDGYBMYXSG-XMMPIXPASA-N 1 2 464.566 2.997 50 0 JFAALO O=C(COCC(=O)N1CCN(c2cccc[nH+]2)CC1)Nc1ccc(OCc2ccccc2)cc1 ZINC000018266048 556317533 /nfs/dbraw/zinc/31/75/33/556317533.db2.gz HWKFAUBIFIAPBV-UHFFFAOYSA-N 1 2 460.534 2.965 50 0 JFAALO O=C(C[N@@H+]1CCc2sccc2[C@@H]1C1CC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000013120922 556334816 /nfs/dbraw/zinc/33/48/16/556334816.db2.gz UWXKBEDBQOKSRF-QFIPXVFZSA-N 1 2 461.609 2.717 50 0 JFAALO O=C(C[N@H+]1CCc2sccc2[C@@H]1C1CC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000013120922 556334820 /nfs/dbraw/zinc/33/48/20/556334820.db2.gz UWXKBEDBQOKSRF-QFIPXVFZSA-N 1 2 461.609 2.717 50 0 JFAALO CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@@H+](Cc2cccs2)C[C@@H]2CCCO2)C1=O ZINC000028731047 556340745 /nfs/dbraw/zinc/34/07/45/556340745.db2.gz SRGMTCJVDYDIQU-FDDCHVKYSA-N 1 2 456.568 2.618 50 0 JFAALO CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@H+](Cc2cccs2)C[C@@H]2CCCO2)C1=O ZINC000028731047 556340748 /nfs/dbraw/zinc/34/07/48/556340748.db2.gz SRGMTCJVDYDIQU-FDDCHVKYSA-N 1 2 456.568 2.618 50 0 JFAALO COc1cc(OC)cc([C@H](NC(=O)[C@H]2CC(=O)N(c3ccccc3F)C2)c2[nH+]ccn2C)c1 ZINC000029130828 556347320 /nfs/dbraw/zinc/34/73/20/556347320.db2.gz ZABUGCUMXRFYLA-AOMKIAJQSA-N 1 2 452.486 2.835 50 0 JFAALO CC(C)c1ccc(N(CC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)S(C)(=O)=O)cc1 ZINC000019681130 556359347 /nfs/dbraw/zinc/35/93/47/556359347.db2.gz KWLNDIUABVKGIC-UHFFFAOYSA-N 1 2 473.595 2.649 50 0 JFAALO Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1CCC[NH+]1CCOCC1 ZINC000019707661 556361115 /nfs/dbraw/zinc/36/11/15/556361115.db2.gz WBWKPGIEXCQIEE-UHFFFAOYSA-N 1 2 451.552 2.722 50 0 JFAALO COC(=O)[C@@H]1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CC[N@H+](Cc1ccc(Cl)cc1)CC2 ZINC000019740867 556364026 /nfs/dbraw/zinc/36/40/26/556364026.db2.gz PCPULXZCQCKUHC-FQEVSTJZSA-N 1 2 487.984 2.736 50 0 JFAALO COC(=O)[C@@H]1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CC[N@@H+](Cc1ccc(Cl)cc1)CC2 ZINC000019740867 556364028 /nfs/dbraw/zinc/36/40/28/556364028.db2.gz PCPULXZCQCKUHC-FQEVSTJZSA-N 1 2 487.984 2.736 50 0 JFAALO CN(C)c1ccc(C(=O)N2CCC[C@H](N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2)cc1 ZINC000019758382 556366305 /nfs/dbraw/zinc/36/63/05/556366305.db2.gz LAMNTPFGXHSPQM-QHCPKHFHSA-N 1 2 450.583 2.904 50 0 JFAALO C[N@H+](CC(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)Cc1ccc(Cl)cc1Cl ZINC000031053056 556391410 /nfs/dbraw/zinc/39/14/10/556391410.db2.gz RBYLRTBFWBKACI-OAQYLSRUSA-N 1 2 478.376 2.936 50 0 JFAALO C[N@@H+](CC(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)Cc1ccc(Cl)cc1Cl ZINC000031053056 556391412 /nfs/dbraw/zinc/39/14/12/556391412.db2.gz RBYLRTBFWBKACI-OAQYLSRUSA-N 1 2 478.376 2.936 50 0 JFAALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)CCCc3nc(-c4cccs4)no3)cc2)CC1 ZINC000031707409 556401989 /nfs/dbraw/zinc/40/19/89/556401989.db2.gz GRBXEONBBAQJIO-UHFFFAOYSA-N 1 2 475.596 2.696 50 0 JFAALO COc1ccc(-c2nnc(SCC(=O)NCc3ccccc3C[NH+]3CCOCC3)n2C)cc1 ZINC000032745282 556483062 /nfs/dbraw/zinc/48/30/62/556483062.db2.gz XIELVZYVUXJHRW-UHFFFAOYSA-N 1 2 467.595 2.731 50 0 JFAALO O=C(CCN1C(=O)c2ccccc2C1=O)N1CC[NH+](Cc2ccc(OC(F)(F)F)cc2)CC1 ZINC000032809384 556499035 /nfs/dbraw/zinc/49/90/35/556499035.db2.gz KSURNZQLTFDSME-UHFFFAOYSA-N 1 2 461.440 2.916 50 0 JFAALO CCOC(=O)c1sc(NC(=O)C[NH+]2CCC(C(=O)N3C[C@@H](C)O[C@@H](C)C3)CC2)cc1C ZINC000032927201 556544601 /nfs/dbraw/zinc/54/46/01/556544601.db2.gz BSIYRLKKMDPGCE-IYBDPMFKSA-N 1 2 451.589 2.520 50 0 JFAALO C[C@@H](CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)CC1=NS(=O)(=O)c2ccccc2N1 ZINC000032961384 556577730 /nfs/dbraw/zinc/57/77/30/556577730.db2.gz UTRSORYZWJANTD-QGZVFWFLSA-N 1 2 484.578 2.689 50 0 JFAALO CC[NH+]1CCN(c2nc3ccccc3nc2NS(=O)(=O)c2ccc(NC(C)=O)cc2)CC1 ZINC000038759878 563135378 /nfs/dbraw/zinc/13/53/78/563135378.db2.gz LEPCWMADTGGEOV-UHFFFAOYSA-N 1 2 454.556 2.531 50 0 JFAALO O=C(c1ccc2c(c1)OCO2)N1CC[NH+](CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1 ZINC000054281453 563205918 /nfs/dbraw/zinc/20/59/18/563205918.db2.gz YDMZSUSXOKZDEN-UHFFFAOYSA-N 1 2 457.486 2.623 50 0 JFAALO CCCCn1c(N2CC[NH+](Cc3c(Cl)cccc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000056952408 569593212 /nfs/dbraw/zinc/59/32/12/569593212.db2.gz LDBUSNKGCUGISR-UHFFFAOYSA-N 1 2 465.385 2.852 50 0 JFAALO Cc1ccc(Cn2c(N3CC[NH+](Cc4c(F)cccc4Cl)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000056952672 569593367 /nfs/dbraw/zinc/59/33/67/569593367.db2.gz GYRAAANEKPVJMB-UHFFFAOYSA-N 1 2 496.974 2.895 50 0 JFAALO Cn1c2nc(N3CC[NH+](Cc4ccc(Cl)cc4)CC3)n(Cc3ccc(F)cc3)c2c(=O)[nH]c1=O ZINC000056952733 569593389 /nfs/dbraw/zinc/59/33/89/569593389.db2.gz ACRUKOBXIHFIGD-UHFFFAOYSA-N 1 2 482.947 2.586 50 0 JFAALO CCOC(=O)c1[nH]c2cc3c(cc2c1NC(=O)C[NH+]1CCN(c2ccccc2OC)CC1)OCO3 ZINC000057063782 569594296 /nfs/dbraw/zinc/59/42/96/569594296.db2.gz YASUJDUOGICPFG-UHFFFAOYSA-N 1 2 480.521 2.843 50 0 JFAALO CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)C[NH+]1CCN(c2ccc(O)cc2)CC1 ZINC000057363967 569599330 /nfs/dbraw/zinc/59/93/30/569599330.db2.gz SYQREZFGEDUGSM-UHFFFAOYSA-N 1 2 484.597 2.787 50 0 JFAALO Cn1ncc2c1ncnc2N1CC[NH+](CC(=O)N(Cc2ccc(F)cc2)C2CCCCC2)CC1 ZINC000057380614 569599528 /nfs/dbraw/zinc/59/95/28/569599528.db2.gz URELTRUMQLXHHI-UHFFFAOYSA-N 1 2 465.577 2.986 50 0 JFAALO COC(=O)C1C(C[NH+]2CCN(c3cccc(C)c3)CC2)=NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 ZINC000057414482 569599756 /nfs/dbraw/zinc/59/97/56/569599756.db2.gz HZJOIYDUHNPBAX-DEOSSOPVSA-N 1 2 480.565 2.615 50 0 JFAALO COC(=O)C1C(C[NH+]2CCN(c3cccc(C)c3C)CC2)=NC(=O)N[C@H]1c1cccc(OC)c1 ZINC000057414607 569600025 /nfs/dbraw/zinc/60/00/25/569600025.db2.gz ZUEGDVMSHHCPMP-DEOSSOPVSA-N 1 2 464.566 2.915 50 0 JFAALO COC(=O)C1C(C[NH+]2CCN(c3ccc(C)cc3)CC2)=NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000057414875 569600436 /nfs/dbraw/zinc/60/04/36/569600436.db2.gz PVKMBQKOKAWZKA-HSZRJFAPSA-N 1 2 450.539 2.607 50 0 JFAALO CCOc1ccc([C@H]2NC(=O)N=C(C[NH+]3CCN(c4cccc(OC)c4)CC3)C2C(=O)OC)cc1 ZINC000057415397 569600780 /nfs/dbraw/zinc/60/07/80/569600780.db2.gz IEPRYXWJKKYXPU-XMMPIXPASA-N 1 2 480.565 2.697 50 0 JFAALO CCOc1ccc([C@H]2NC(=O)N=C(C[NH+]3CCN(c4ccc(F)cc4)CC3)C2C(=O)OC)cc1 ZINC000057415414 569600853 /nfs/dbraw/zinc/60/08/53/569600853.db2.gz XRRUPFKXEHEYMX-HSZRJFAPSA-N 1 2 468.529 2.828 50 0 JFAALO O=C(CSCc1nnc(C(=O)Nc2ccc(F)cc2)s1)N1CCN(c2cccc[nH+]2)CC1 ZINC000032987161 569609286 /nfs/dbraw/zinc/60/92/86/569609286.db2.gz BVDKJYIIMCCIIA-UHFFFAOYSA-N 1 2 472.571 2.907 50 0 JFAALO O=C(CSCc1nnc(C(=O)Nc2ccccc2)s1)N1CCN(c2cccc[nH+]2)CC1 ZINC000032987214 569609426 /nfs/dbraw/zinc/60/94/26/569609426.db2.gz JSNZTVLDWWEPSY-UHFFFAOYSA-N 1 2 454.581 2.767 50 0 JFAALO O=C([C@@H]1CCCN(c2ccc(-n3cc[nH+]c3)nn2)C1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000062022880 569610314 /nfs/dbraw/zinc/61/03/14/569610314.db2.gz UJPOYTRSXBHQHW-QGZVFWFLSA-N 1 2 486.502 2.641 50 0 JFAALO O=C(NCC[NH+]1CCN(c2ccccc2F)CC1)c1ccc(NC(=O)C2=CSCCO2)cc1 ZINC000063666678 569615878 /nfs/dbraw/zinc/61/58/78/569615878.db2.gz GUGSRODKOFPKCP-UHFFFAOYSA-N 1 2 470.570 2.921 50 0 JFAALO C[C@H](C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)n1c2ccccc2c2cnn(C)c(=O)c21 ZINC000064775977 569627723 /nfs/dbraw/zinc/62/77/23/569627723.db2.gz UFXCFANTRYBEPL-QGZVFWFLSA-N 1 2 473.533 2.522 50 0 JFAALO C[C@@H](C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)n1c2ccccc2c2cnn(C)c(=O)c21 ZINC000064775976 569627741 /nfs/dbraw/zinc/62/77/41/569627741.db2.gz UFXCFANTRYBEPL-KRWDZBQOSA-N 1 2 473.533 2.522 50 0 JFAALO CN(C)c1nc(N2CCN(c3ccc(F)cc3)CC2)[nH+]c2c1CN(S(=O)(=O)c1ccccc1)CC2 ZINC000034676877 569641765 /nfs/dbraw/zinc/64/17/65/569641765.db2.gz UXIWTUBMUMQSKN-UHFFFAOYSA-N 1 2 496.612 2.755 50 0 JFAALO COc1cccc(OC)c1C(=O)N1CC[NH+](C[C@H]2CN(C(=O)c3cccc(Cl)c3)CCO2)CC1 ZINC000034686114 569645132 /nfs/dbraw/zinc/64/51/32/569645132.db2.gz OSUAHJUBADLBNN-FQEVSTJZSA-N 1 2 487.984 2.656 50 0 JFAALO Cc1nc(-c2cc(S(=O)(=O)N3CC[NH+](C)CC3)c(C)n2C)sc1C(=O)N1CCC(C)CC1 ZINC000065036208 569653134 /nfs/dbraw/zinc/65/31/34/569653134.db2.gz ZNUIGASKHCUJFQ-UHFFFAOYSA-N 1 2 479.672 2.574 50 0 JFAALO COc1cc(OC)cc(-c2nnc(CCC(=O)N3CC[NH+](Cc4ccccc4)CC3)c(=O)[nH]2)c1 ZINC000034768178 569658861 /nfs/dbraw/zinc/65/88/61/569658861.db2.gz UJTOPUOZCHYNJY-UHFFFAOYSA-N 1 2 463.538 2.538 50 0 JFAALO Cc1nn(-c2cccc(F)c2)c2nc(N3CCC[C@@H](C(=O)NCC[NH+]4CCOCC4)C3)sc12 ZINC000065081184 569659862 /nfs/dbraw/zinc/65/98/62/569659862.db2.gz IHUSVVQJGZDNAS-QGZVFWFLSA-N 1 2 472.590 2.594 50 0 JFAALO CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)c1 ZINC000065116186 569666394 /nfs/dbraw/zinc/66/63/94/569666394.db2.gz DYNXSGUFPUMGNX-UHFFFAOYSA-N 1 2 485.566 2.777 50 0 JFAALO Cc1ccc(-c2noc(-c3cccnc3N3CCC(C(=O)NCC[NH+]4CCOCC4)CC3)n2)cc1 ZINC000065130891 569667401 /nfs/dbraw/zinc/66/74/01/569667401.db2.gz OAZSJLFWTHPECA-UHFFFAOYSA-N 1 2 476.581 2.772 50 0 JFAALO CC[NH+]1CCN(S(=O)(=O)c2c(C)nn(-c3ccc(-c4ccc(C)c(C)c4)nn3)c2C)CC1 ZINC000065138143 569668769 /nfs/dbraw/zinc/66/87/69/569668769.db2.gz YUMQDFJPLONDCQ-UHFFFAOYSA-N 1 2 454.600 2.889 50 0 JFAALO COC(=O)C1C(C[NH+]2CCC(NC(=O)OC(C)(C)C)CC2)=NC(=O)N[C@H]1c1ccc(F)cc1 ZINC000067204808 569677424 /nfs/dbraw/zinc/67/74/24/569677424.db2.gz JDQNINNGOYHQEU-IBGZPJMESA-N 1 2 462.522 2.596 50 0 JFAALO COC(=O)C1=C(C[NH+]2CCC(NC(=O)OC(C)(C)C)CC2)NC(=O)N[C@H]1c1ccc(F)cc1 ZINC000067204808 569677426 /nfs/dbraw/zinc/67/74/26/569677426.db2.gz JDQNINNGOYHQEU-IBGZPJMESA-N 1 2 462.522 2.596 50 0 JFAALO CCOc1cc([C@H]2NC(=O)N=C(C[NH+]3CCN(c4ccc(C)cc4)CC3)C2C(=O)OC)ccc1O ZINC000067285787 569683586 /nfs/dbraw/zinc/68/35/86/569683586.db2.gz WRNMHUYBFVYOPO-XMMPIXPASA-N 1 2 480.565 2.703 50 0 JFAALO CCOC(=O)C1CC[NH+](CC2=NC(=O)N[C@H](c3ccc(SC)cc3)C2C(=O)OCC)CC1 ZINC000067286925 569684265 /nfs/dbraw/zinc/68/42/65/569684265.db2.gz FJUJBCONSMZZQF-HXUWFJFHSA-N 1 2 461.584 2.855 50 0 JFAALO CCOC(=O)C1=C(C[NH+]2CCC(C(=O)OCC)CC2)NC(=O)N[C@@H]1c1ccc(SC)cc1 ZINC000067286925 569684266 /nfs/dbraw/zinc/68/42/66/569684266.db2.gz FJUJBCONSMZZQF-HXUWFJFHSA-N 1 2 461.584 2.855 50 0 JFAALO CCOC(=O)C1=C(C[NH+]2CCN(c3ccc(C)cc3)CC2)NC(=O)N[C@H]1c1ccccc1OC ZINC000067287633 569684752 /nfs/dbraw/zinc/68/47/52/569684752.db2.gz XQZJRBNPMWNAJR-DEOSSOPVSA-N 1 2 464.566 2.997 50 0 JFAALO CCOC(=O)C1=C(C[NH+]2CCN(c3ccccc3C)CC2)NC(=O)N[C@@H]1c1ccccc1OC ZINC000067287622 569684805 /nfs/dbraw/zinc/68/48/05/569684805.db2.gz ZVFHNDSDTAZSCW-XMMPIXPASA-N 1 2 464.566 2.997 50 0 JFAALO COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1NC(=O)Cc1csc(-c2ccsc2)n1 ZINC000035399995 569690425 /nfs/dbraw/zinc/69/04/25/569690425.db2.gz KQSZWELLCNACFN-UHFFFAOYSA-N 1 2 492.648 2.998 50 0 JFAALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@H+](CC(=O)N1CCN(c3ncccn3)CC1)CC2 ZINC000035400143 569690611 /nfs/dbraw/zinc/69/06/11/569690611.db2.gz QZBDJPQMWBVVCB-XMMPIXPASA-N 1 2 479.606 2.852 50 0 JFAALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@@H+](CC(=O)N1CCN(c3ncccn3)CC1)CC2 ZINC000035400143 569690612 /nfs/dbraw/zinc/69/06/12/569690612.db2.gz QZBDJPQMWBVVCB-XMMPIXPASA-N 1 2 479.606 2.852 50 0 JFAALO CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCC[C@@H](C(=O)N3CCN(c4cccc[nH+]4)CC3)C2)c1C ZINC000035447513 569696136 /nfs/dbraw/zinc/69/61/36/569696136.db2.gz GXQFQEUNNVHXJF-OAQYLSRUSA-N 1 2 495.624 2.723 50 0 JFAALO Cc1ccccc1-c1cc2n(n1)c(=O)c(CCC(=O)N1CCN(c3cccc[nH+]3)CC1)c(C)n2C ZINC000035448740 569696500 /nfs/dbraw/zinc/69/65/00/569696500.db2.gz RGLOOEREXZHKRL-UHFFFAOYSA-N 1 2 470.577 2.993 50 0 JFAALO Cc1c2c(nn1-c1ccccc1)c(C)nn([C@@H](C)C(=O)N1CCN(c3cccc[nH+]3)CC1)c2=O ZINC000035509541 569697893 /nfs/dbraw/zinc/69/78/93/569697893.db2.gz RKJYWTUEBKFEPR-IBGZPJMESA-N 1 2 457.538 2.504 50 0 JFAALO Cc1nc(-c2ccccc2)sc1C(=O)N1CCC(CC(=O)NCC[NH+]2CCOCC2)CC1 ZINC000035512542 569698631 /nfs/dbraw/zinc/69/86/31/569698631.db2.gz XEHGXCCPYCCLER-UHFFFAOYSA-N 1 2 456.612 2.809 50 0 JFAALO O=C(NCCn1ncc2c1nc[nH+]c2NCCc1ccccc1)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 ZINC000035590569 569705202 /nfs/dbraw/zinc/70/52/02/569705202.db2.gz VDIDSOMVPJTHMD-LJQANCHMSA-N 1 2 487.539 2.789 50 0 JFAALO Cc1ccc(C)c(N2N=C(C(=O)NCc3ccccc3OCC[NH+]3CCOCC3)CCC2=O)c1 ZINC000078714272 569706450 /nfs/dbraw/zinc/70/64/50/569706450.db2.gz JADIWBYVRSZMQA-UHFFFAOYSA-N 1 2 464.566 2.814 50 0 JFAALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccccc3Br)cc2)CC1 ZINC000035681141 569706672 /nfs/dbraw/zinc/70/66/72/569706672.db2.gz MYGMJRPFNFDTHZ-UHFFFAOYSA-N 1 2 497.440 2.512 50 0 JFAALO COc1ccccc1COc1cc(NC(=O)[C@H]2CCCN(c3cc(-n4cc[nH+]c4)ncn3)C2)ncn1 ZINC000090593711 569720933 /nfs/dbraw/zinc/72/09/33/569720933.db2.gz ILKMLXJFHPZHKS-SFHVURJKSA-N 1 2 486.536 2.895 50 0 JFAALO CCOC(=O)C1C(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)=NC(=O)N[C@@H]1c1ccc(F)cc1 ZINC000095100968 569721683 /nfs/dbraw/zinc/72/16/83/569721683.db2.gz JIIWNXTVJPBJHZ-XMMPIXPASA-N 1 2 496.539 2.543 50 0 JFAALO Cc1cccc(NC(=O)CN2CC[NH+](CC(=O)N3CCC[C@H]3c3ccc4c(c3)OCCO4)CC2)c1C ZINC000095357416 569722777 /nfs/dbraw/zinc/72/27/77/569722777.db2.gz HQLMNVIDKWVYGK-DEOSSOPVSA-N 1 2 492.620 2.994 50 0 JFAALO COC(=O)c1ccc(N2C(=O)C[C@H]([NH+]3CCC(O)(c4ccc(Br)cc4)CC3)C2=O)cc1 ZINC000095482824 569724936 /nfs/dbraw/zinc/72/49/36/569724936.db2.gz LBWCXFNXCAXJQV-IBGZPJMESA-N 1 2 487.350 2.851 50 0 JFAALO CC(=O)c1ccc(N2CCN(CC(=O)N[C@H](C)[C@H](c3ccccc3)[NH+]3CCOCC3)CC2)c(F)c1 ZINC000095961259 569731776 /nfs/dbraw/zinc/73/17/76/569731776.db2.gz XDCWOTWNDHKSOI-NFQMXDRXSA-N 1 2 482.600 2.729 50 0 JFAALO CC(=O)N(CC[NH+]1CCOCC1)CC(=O)N1N=C(c2ccc(F)cc2)C[C@@H]1c1ccc(F)cc1 ZINC000035947151 569734225 /nfs/dbraw/zinc/73/42/25/569734225.db2.gz FWHDOUSFFQZEPM-XMMPIXPASA-N 1 2 470.520 2.823 50 0 JFAALO CC(=O)N(CC[NH+]1CCOCC1)CC(=O)N1N=C(c2ccccc2F)C[C@H]1c1ccc(F)cc1 ZINC000035948009 569735131 /nfs/dbraw/zinc/73/51/31/569735131.db2.gz ILLHCIPZBKSSIJ-DEOSSOPVSA-N 1 2 470.520 2.823 50 0 JFAALO CC(=O)N(CC[NH+]1CCOCC1)CC(=O)N1N=C(c2ccccc2F)C[C@@H]1c1ccc(F)cc1 ZINC000035948010 569735159 /nfs/dbraw/zinc/73/51/59/569735159.db2.gz ILLHCIPZBKSSIJ-XMMPIXPASA-N 1 2 470.520 2.823 50 0 JFAALO COC(=O)/C=C1\SCC(=O)N1CCC[NH+]1CCN(C(=O)c2cccc3ccccc32)CC1 ZINC000096134137 569736372 /nfs/dbraw/zinc/73/63/72/569736372.db2.gz CUQKKTCFIMWXEL-JWGURIENSA-N 1 2 453.564 2.578 50 0 JFAALO CC(=O)N(CC[NH+]1CCOCC1)CC(=O)N1N=C(c2ccccc2F)C[C@@H]1c1cccs1 ZINC000035961660 569737236 /nfs/dbraw/zinc/73/72/36/569737236.db2.gz PUIKKTNLXPLCRN-OAQYLSRUSA-N 1 2 458.559 2.746 50 0 JFAALO COc1cccc(C2=NN(C(=O)CN(CC[NH+]3CCOCC3)C(C)=O)[C@H](c3ccc(C)cc3)C2)c1 ZINC000035962017 569737337 /nfs/dbraw/zinc/73/73/37/569737337.db2.gz ZZFPYQHOJFPVOM-SANMLTNESA-N 1 2 478.593 2.862 50 0 JFAALO CCc1cc(N2CCN(C(C)=O)CC2)nc(SCc2cccc(C(=O)NC[C@H]3CCCO3)c2)[nH+]1 ZINC000096211159 569738269 /nfs/dbraw/zinc/73/82/69/569738269.db2.gz IEGKOMOMBCPGOE-JOCHJYFZSA-N 1 2 483.638 2.909 50 0 JFAALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)Nc3sc(-c4ccccc4)cc3C(N)=O)c2)CC1 ZINC000035982668 569742836 /nfs/dbraw/zinc/74/28/36/569742836.db2.gz GSBKBBCLLBBTHM-UHFFFAOYSA-N 1 2 484.603 2.702 50 0 JFAALO COc1ccc(-c2cnn3c2nc(C)cc3C)cc1S(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000096915616 569743753 /nfs/dbraw/zinc/74/37/53/569743753.db2.gz GPJILIJBFNYJDA-UHFFFAOYSA-N 1 2 478.578 2.928 50 0 JFAALO CCCNC(=O)N1CCC[N@H+](CC2=C(C(=O)OCC)[C@H](c3ccccc3Cl)NC(=O)N2C)CC1 ZINC000035992882 569745129 /nfs/dbraw/zinc/74/51/29/569745129.db2.gz OHJJTKGDMDNXLW-NRFANRHFSA-N 1 2 492.020 2.981 50 0 JFAALO CCCNC(=O)N1CCC[N@@H+](CC2=C(C(=O)OCC)[C@H](c3ccccc3Cl)NC(=O)N2C)CC1 ZINC000035992882 569745130 /nfs/dbraw/zinc/74/51/30/569745130.db2.gz OHJJTKGDMDNXLW-NRFANRHFSA-N 1 2 492.020 2.981 50 0 JFAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)C(C)C)CC2)N(C)C(=O)N[C@@H]1c1ccccc1C ZINC000035993399 569745284 /nfs/dbraw/zinc/74/52/84/569745284.db2.gz BMODOGBQPSFUSE-JOCHJYFZSA-N 1 2 456.587 2.699 50 0 JFAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)C(C)C)CC2)N(C)C(=O)N[C@@H]1c1ccccc1C ZINC000035993399 569745285 /nfs/dbraw/zinc/74/52/85/569745285.db2.gz BMODOGBQPSFUSE-JOCHJYFZSA-N 1 2 456.587 2.699 50 0 JFAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)NC(C)(C)C)CC2)N(C)C(=O)N[C@@H]1c1ccccc1F ZINC000036003959 569746742 /nfs/dbraw/zinc/74/67/42/569746742.db2.gz QDFUQJYQSVKJQH-OAQYLSRUSA-N 1 2 489.592 2.855 50 0 JFAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)NC(C)(C)C)CC2)N(C)C(=O)N[C@@H]1c1ccccc1F ZINC000036003959 569746743 /nfs/dbraw/zinc/74/67/43/569746743.db2.gz QDFUQJYQSVKJQH-OAQYLSRUSA-N 1 2 489.592 2.855 50 0 JFAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)NC(C)C)CC2)N(C)C(=O)N[C@H]1c1ccc(C)cc1C ZINC000036005522 569747236 /nfs/dbraw/zinc/74/72/36/569747236.db2.gz NNBVWGCJRIHEOL-QHCPKHFHSA-N 1 2 485.629 2.942 50 0 JFAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)NC(C)C)CC2)N(C)C(=O)N[C@H]1c1ccc(C)cc1C ZINC000036005522 569747237 /nfs/dbraw/zinc/74/72/37/569747237.db2.gz NNBVWGCJRIHEOL-QHCPKHFHSA-N 1 2 485.629 2.942 50 0 JFAALO CCNC(=O)N1CCC[N@H+](CC2=C(C(=O)OCC)[C@H](c3cccc(C)c3)NC(=O)N2CC)CC1 ZINC000036013958 569748867 /nfs/dbraw/zinc/74/88/67/569748867.db2.gz JRMNJMIIYMHDLU-QFIPXVFZSA-N 1 2 471.602 2.636 50 0 JFAALO CCNC(=O)N1CCC[N@@H+](CC2=C(C(=O)OCC)[C@H](c3cccc(C)c3)NC(=O)N2CC)CC1 ZINC000036013958 569748868 /nfs/dbraw/zinc/74/88/68/569748868.db2.gz JRMNJMIIYMHDLU-QFIPXVFZSA-N 1 2 471.602 2.636 50 0 JFAALO COc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3nc(C[N@@H+]4CCC[C@H](C)C4)cs3)C2=O)cc1 ZINC000036025610 569750631 /nfs/dbraw/zinc/75/06/31/569750631.db2.gz PHRSHCSNMXJTSO-NPMXOYFQSA-N 1 2 471.583 2.789 50 0 JFAALO COc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3nc(C[N@H+]4CCC[C@H](C)C4)cs3)C2=O)cc1 ZINC000036025610 569750633 /nfs/dbraw/zinc/75/06/33/569750633.db2.gz PHRSHCSNMXJTSO-NPMXOYFQSA-N 1 2 471.583 2.789 50 0 JFAALO COc1ccc(CCN2C(=O)C[C@@H]([NH+]3CCN(c4ccc(Cl)cc4)CC3)C2=O)cc1OC ZINC000100059914 569752243 /nfs/dbraw/zinc/75/22/43/569752243.db2.gz UXGDUWVETQYTKV-HXUWFJFHSA-N 1 2 457.958 2.849 50 0 JFAALO CC[NH+](CC)CCCNC(=O)c1ccc(Cn2c(=O)c3cc4c(cc3[nH]c2=S)OCO4)cc1 ZINC000036186922 569757036 /nfs/dbraw/zinc/75/70/36/569757036.db2.gz XODBGEYMBFSOCH-UHFFFAOYSA-N 1 2 468.579 2.924 50 0 JFAALO CCc1c(C(=O)OC)sc2nc(C[N@H+](C[C@H](O)COCc3ccccc3)C3CC3)[nH]c(=O)c12 ZINC000036206739 569757041 /nfs/dbraw/zinc/75/70/41/569757041.db2.gz QKCCURZBTZGNDW-KRWDZBQOSA-N 1 2 471.579 2.876 50 0 JFAALO CCc1c(C(=O)OC)sc2nc(C[N@@H+](C[C@H](O)COCc3ccccc3)C3CC3)[nH]c(=O)c12 ZINC000036206739 569757042 /nfs/dbraw/zinc/75/70/42/569757042.db2.gz QKCCURZBTZGNDW-KRWDZBQOSA-N 1 2 471.579 2.876 50 0 JFAALO COc1cc(OC)cc(C(=O)N2CC[NH+]([C@H](C(=O)NCc3ccccn3)C3CCCC3)CC2)c1 ZINC000036253497 569758694 /nfs/dbraw/zinc/75/86/94/569758694.db2.gz CQLCSYALFJHIAL-DEOSSOPVSA-N 1 2 466.582 2.732 50 0 JFAALO COc1ccccc1[C@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000036378022 569773789 /nfs/dbraw/zinc/77/37/89/569773789.db2.gz KLSFDWCAXCLWHX-HNNXBMFYSA-N 1 2 451.976 2.776 50 0 JFAALO CC(C)(C)OC(=O)N1CCC[C@H](C(=O)N[C@H]2CCC[N@H+](Cn3c4ccccc4oc3=O)C2)C1 ZINC000040149238 569818776 /nfs/dbraw/zinc/81/87/76/569818776.db2.gz BOKUOJVCMQJTND-ROUUACIJSA-N 1 2 458.559 2.780 50 0 JFAALO CC(C)(C)OC(=O)N1CCC[C@H](C(=O)N[C@H]2CCC[N@@H+](Cn3c4ccccc4oc3=O)C2)C1 ZINC000040149238 569818777 /nfs/dbraw/zinc/81/87/77/569818777.db2.gz BOKUOJVCMQJTND-ROUUACIJSA-N 1 2 458.559 2.780 50 0 JFAALO CC[C@H](C)c1ccc(S(=O)(=O)N2C[C@H](C(=O)N3CC[NH+](C)CC3)Oc3ccccc32)cc1 ZINC000040149771 569819352 /nfs/dbraw/zinc/81/93/52/569819352.db2.gz IHQCMEASNXPAQR-FDDCHVKYSA-N 1 2 457.596 2.930 50 0 JFAALO CC(C)(C)OC(=O)N1CC[NH+](CCNC(=O)NCc2ccc(NC(=O)c3ccco3)cc2)CC1 ZINC000040155886 569821056 /nfs/dbraw/zinc/82/10/56/569821056.db2.gz AUDOTJNJXQYASN-UHFFFAOYSA-N 1 2 471.558 2.884 50 0 JFAALO Cc1oc(-c2ccccc2)nc1C[N@@H+]1CCC[C@H](C(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)C1 ZINC000102991141 569830662 /nfs/dbraw/zinc/83/06/62/569830662.db2.gz SIOHWRGJAYAYRZ-IBGZPJMESA-N 1 2 472.549 2.783 50 0 JFAALO Cc1oc(-c2ccccc2)nc1C[N@H+]1CCC[C@H](C(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)C1 ZINC000102991141 569830663 /nfs/dbraw/zinc/83/06/63/569830663.db2.gz SIOHWRGJAYAYRZ-IBGZPJMESA-N 1 2 472.549 2.783 50 0 JFAALO C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)C[N@@H+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)C1=O ZINC000103510529 569835401 /nfs/dbraw/zinc/83/54/01/569835401.db2.gz BAIVIWRQTUGRNN-IDISGSTGSA-N 1 2 492.576 2.959 50 0 JFAALO C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)C[N@H+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)C1=O ZINC000103510529 569835403 /nfs/dbraw/zinc/83/54/03/569835403.db2.gz BAIVIWRQTUGRNN-IDISGSTGSA-N 1 2 492.576 2.959 50 0 JFAALO COC(=O)C1C(C[NH+]2CCN(c3cccc(OC)c3)CC2)=NC(=O)N[C@@H]1c1ccc(C)cc1 ZINC000051318379 569851521 /nfs/dbraw/zinc/85/15/21/569851521.db2.gz VQSOAYYQZBFNGB-HSZRJFAPSA-N 1 2 450.539 2.607 50 0 JFAALO CCOc1ccccc1N1CC[NH+](CC2=NC(=O)N[C@@H](c3ccc(C)cc3)C2C(=O)OC)CC1 ZINC000051318387 569851529 /nfs/dbraw/zinc/85/15/29/569851529.db2.gz GAZKFZNECKDFDG-DEOSSOPVSA-N 1 2 464.566 2.997 50 0 JFAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCC(=O)NC(C)(C)C)cn3C2CC2)CC1 ZINC000051364302 569852205 /nfs/dbraw/zinc/85/22/05/569852205.db2.gz UICGFJFLXVLODK-UHFFFAOYSA-N 1 2 472.561 2.689 50 0 JFAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)N2CCC4(CC2)OCCO4)cn3C2CC2)CC1 ZINC000051364367 569852277 /nfs/dbraw/zinc/85/22/77/569852277.db2.gz ZUMMQAJLUOFSQI-UHFFFAOYSA-N 1 2 484.572 2.597 50 0 JFAALO CC[C@@H](C)c1ccc(S(=O)(=O)N2C[C@@H](C(=O)N3CC[NH+](C)CC3)Oc3ccccc32)cc1 ZINC000229822378 570041293 /nfs/dbraw/zinc/04/12/93/570041293.db2.gz IHQCMEASNXPAQR-JPYJTQIMSA-N 1 2 457.596 2.930 50 0 JFAALO CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@@H+](Cc2cccs2)C[C@H]2CCCO2)C1=O ZINC000245237720 570057321 /nfs/dbraw/zinc/05/73/21/570057321.db2.gz SRGMTCJVDYDIQU-WZONZLPQSA-N 1 2 456.568 2.618 50 0 JFAALO CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@H+](Cc2cccs2)C[C@H]2CCCO2)C1=O ZINC000245237720 570057322 /nfs/dbraw/zinc/05/73/22/570057322.db2.gz SRGMTCJVDYDIQU-WZONZLPQSA-N 1 2 456.568 2.618 50 0 JFAALO CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@@H+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)C1=O ZINC000245237770 570057385 /nfs/dbraw/zinc/05/73/85/570057385.db2.gz WBRQSNGVSXZTQK-FNZWTVRRSA-N 1 2 478.549 2.873 50 0 JFAALO CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@H+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)C1=O ZINC000245237770 570057386 /nfs/dbraw/zinc/05/73/86/570057386.db2.gz WBRQSNGVSXZTQK-FNZWTVRRSA-N 1 2 478.549 2.873 50 0 JFAALO COc1ccc([C@@H](CC(=O)NCCCn2cc[nH+]c2)c2c(O)cc(C)oc2=O)c(OC)c1OC ZINC000263584858 570170737 /nfs/dbraw/zinc/17/07/37/570170737.db2.gz BPQKEUJZIUBUPL-QGZVFWFLSA-N 1 2 471.510 2.605 50 0 biogenic JFAALO COCCn1ccc2c1cccc2OCC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000263588535 570172484 /nfs/dbraw/zinc/17/24/84/570172484.db2.gz VKECLLVWUJKNOW-UHFFFAOYSA-N 1 2 451.523 2.740 50 0 JFAALO COc1ccc([C@@H]2Cn3nnc(C[NH+]4CCC(NC(=O)COc5ccccc5)CC4)c3CO2)cc1 ZINC000263615468 570172803 /nfs/dbraw/zinc/17/28/03/570172803.db2.gz COBAQYZUSJWYQJ-VWLOTQADSA-N 1 2 477.565 2.718 50 0 JFAALO O=C(COc1ccccc1)NC1CC[NH+](Cc2nnn3c2CO[C@H](c2ccc(F)cc2)C3)CC1 ZINC000263616187 570172908 /nfs/dbraw/zinc/17/29/08/570172908.db2.gz HNPOOQOSMXODJL-DEOSSOPVSA-N 1 2 465.529 2.848 50 0 JFAALO Cn1nc(C(=O)NC2CC[NH+](Cc3nnn4c3CO[C@H](c3cccc(F)c3)C4)CC2)c2ccccc21 ZINC000263616517 570173072 /nfs/dbraw/zinc/17/30/72/570173072.db2.gz JDXQWRYLWWZAGN-DEOSSOPVSA-N 1 2 489.555 2.970 50 0 JFAALO COc1ccc([C@H]2Cn3nnc(C[NH+]4CCC(NC(=O)c5ccc6[nH]cnc6c5)CC4)c3CO2)cc1 ZINC000263618179 570173407 /nfs/dbraw/zinc/17/34/07/570173407.db2.gz RQLFHIVFFLFCFQ-RUZDIDTESA-N 1 2 487.564 2.829 50 0 JFAALO COc1c2c(cc3c1[C@@H](c1c(=O)[nH]c(=S)n(-c4cccc(C)c4)c1O)[N@H+](C)CC3)OCO2 ZINC000001322954 194085220 /nfs/dbraw/zinc/08/52/20/194085220.db2.gz UCYDJWXCZOUPEJ-SFHVURJKSA-N 1 2 453.520 2.850 50 0 biogenic JFAALO COc1c2c(cc3c1[C@@H](c1c(=O)[nH]c(=S)n(-c4cccc(C)c4)c1O)[N@@H+](C)CC3)OCO2 ZINC000001322954 194085223 /nfs/dbraw/zinc/08/52/23/194085223.db2.gz UCYDJWXCZOUPEJ-SFHVURJKSA-N 1 2 453.520 2.850 50 0 biogenic JFAALO O=C(NCC[NH+]1CCOCC1)c1cccc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)c1 ZINC000003212882 194239749 /nfs/dbraw/zinc/23/97/49/194239749.db2.gz PSEDXSASPFTIEK-UHFFFAOYSA-N 1 2 458.367 2.856 50 0 JFAALO Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(c4cccc[nH+]4)CC3)cc2)cc1 ZINC000004035287 194371658 /nfs/dbraw/zinc/37/16/58/194371658.db2.gz OBMZPYQJSRLZML-UHFFFAOYSA-N 1 2 450.564 2.831 50 0 JFAALO C[C@H](NC(=O)CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)[C@H](c1ccccc1)[NH+]1CCOCC1 ZINC000012601505 195046742 /nfs/dbraw/zinc/04/67/42/195046742.db2.gz FVEACOGKFSDUMF-YADARESESA-N 1 2 491.558 2.801 50 0 JFAALO C[C@H](Sc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1)C(=O)Nc1ccc2c(c1)CCC2 ZINC000012643404 195072658 /nfs/dbraw/zinc/07/26/58/195072658.db2.gz UJQZORZRRAVGHD-INIZCTEOSA-N 1 2 460.625 2.626 50 0 JFAALO C[C@H](Sc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1)C(=O)Nc1ccc(Br)cc1 ZINC000012632807 195064849 /nfs/dbraw/zinc/06/48/49/195064849.db2.gz VYQAJRZXSCHSJA-AWEZNQCLSA-N 1 2 499.456 2.900 50 0 JFAALO CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000012782910 195125487 /nfs/dbraw/zinc/12/54/87/195125487.db2.gz MURNFLGZADCRRW-QFIPXVFZSA-N 1 2 459.493 2.792 50 0 JFAALO C[C@@H]1C[C@@H](C)CN(C(=O)CNC(=S)N(CCC[NH+]2CCOCC2)Cc2cccs2)C1 ZINC000020678962 195203461 /nfs/dbraw/zinc/20/34/61/195203461.db2.gz CARCYTBVHKEELQ-RTBURBONSA-N 1 2 452.690 2.651 50 0 JFAALO C[C@@H]1C[C@H](C)CN(C(=O)CNC(=S)N(CCC[NH+]2CCOCC2)Cc2cccs2)C1 ZINC000020678966 195203472 /nfs/dbraw/zinc/20/34/72/195203472.db2.gz CARCYTBVHKEELQ-KDURUIRLSA-N 1 2 452.690 2.651 50 0 JFAALO O=C(CN1C(=O)/C(=C\c2cccc(Br)c2)Oc2ccccc21)NCC[NH+]1CCOCC1 ZINC000020726111 195207424 /nfs/dbraw/zinc/20/74/24/195207424.db2.gz RNOPFUQOURVBIP-RCCKNPSSSA-N 1 2 486.366 2.664 50 0 JFAALO COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@H]3c1c(O)n(-c2ccc(Cl)cc2)c(=O)n(C)c1=O ZINC000020757641 195216265 /nfs/dbraw/zinc/21/62/65/195216265.db2.gz KGDWFYUNNWPERP-FQEVSTJZSA-N 1 2 452.898 2.620 50 0 biogenic JFAALO COCCN1C(=O)C[C@@](CC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)(c2ccccc2F)C1=O ZINC000020910319 195245916 /nfs/dbraw/zinc/24/59/16/195245916.db2.gz MEVCLVNJPBPGER-WBYFNBFHSA-N 1 2 493.579 2.717 50 0 JFAALO O=C(COCc1cc(-c2ccc3c(c2)OCO3)on1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020925522 195249003 /nfs/dbraw/zinc/24/90/03/195249003.db2.gz GZVCNMSURZQQEB-UHFFFAOYSA-N 1 2 479.489 2.660 50 0 JFAALO CCn1ccc2cc(S(=O)(=O)N3CCC(C(=O)N4CCN(c5cccc[nH+]5)CC4)CC3)ccc21 ZINC000021156340 195284903 /nfs/dbraw/zinc/28/49/03/195284903.db2.gz VKNRENMMTZVIJZ-UHFFFAOYSA-N 1 2 481.622 2.806 50 0 JFAALO CCOc1ccc(-c2c(C)nn3c2ncc(C(=O)NCC[NH+]2CCOCC2)c3C)cc1OCC ZINC000021913937 195331694 /nfs/dbraw/zinc/33/16/94/195331694.db2.gz QLZUWCRMTDQJPI-UHFFFAOYSA-N 1 2 467.570 2.873 50 0 JFAALO CC(=O)c1ccc(S(=O)(=O)NCCC(=O)N2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1 ZINC000021925651 195334168 /nfs/dbraw/zinc/33/41/68/195334168.db2.gz ADZZLIQIQIZYAY-UHFFFAOYSA-N 1 2 463.987 2.555 50 0 JFAALO COc1ccc2oc(=O)cc(C[NH+]3CCN(C(=O)c4cc(OC)c(OC)c(OC)c4)CC3)c2c1 ZINC000058092575 195364849 /nfs/dbraw/zinc/36/48/49/195364849.db2.gz SKEZJVKDLZBWPM-UHFFFAOYSA-N 1 2 468.506 2.785 50 0 JFAALO COc1ccccc1C[N@@H+]1CCO[C@@H](CN(CCN2CCOCC2)C(=O)c2ccccc2F)C1 ZINC000096281276 130027432 /nfs/dbraw/zinc/02/74/32/130027432.db2.gz UHHFNDHWINIQQD-JOCHJYFZSA-N 1 2 471.573 2.510 50 0 JFAALO COc1ccccc1C[N@H+]1CCO[C@@H](CN(CCN2CCOCC2)C(=O)c2ccccc2F)C1 ZINC000096281276 130027434 /nfs/dbraw/zinc/02/74/34/130027434.db2.gz UHHFNDHWINIQQD-JOCHJYFZSA-N 1 2 471.573 2.510 50 0 JFAALO CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)N3CC[NH+](CCOc4ccccc4)CC3)CC2)c1 ZINC000025664227 517369932 /nfs/dbraw/zinc/36/99/32/517369932.db2.gz HGTUGWJOGVQFOZ-UHFFFAOYSA-N 1 2 499.633 2.513 50 0 JFAALO CC(C)(CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1)[NH+]1CCOCC1 ZINC000033435657 519261390 /nfs/dbraw/zinc/26/13/90/519261390.db2.gz CINUQBZHKHKAIV-UHFFFAOYSA-N 1 2 492.041 2.928 50 0 JFAALO CCCNC(=O)c1cc(NS(=O)(=O)c2ccc(Br)s2)ccc1N1CC[NH2+]CC1 ZINC000033121106 519897537 /nfs/dbraw/zinc/89/75/37/519897537.db2.gz XOLXKXIXMGKYBN-UHFFFAOYSA-N 1 2 487.445 2.861 50 0 JFAALO CCOC[C@H](O)C[N@@H+](Cc1ccccc1)Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1 ZINC000036206652 520155880 /nfs/dbraw/zinc/15/58/80/520155880.db2.gz HSCHLZGRZLRUPD-QGZVFWFLSA-N 1 2 459.568 2.869 50 0 JFAALO CCOC[C@H](O)C[N@H+](Cc1ccccc1)Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1 ZINC000036206652 520155886 /nfs/dbraw/zinc/15/58/86/520155886.db2.gz HSCHLZGRZLRUPD-QGZVFWFLSA-N 1 2 459.568 2.869 50 0 JFAALO CCCn1c2ccc(S(=O)(=O)N(C)C)cc2nc1C[N@@H+]1CCC[C@@H]1CN1C[C@@H](C)O[C@@H](C)C1 ZINC000048263706 521637126 /nfs/dbraw/zinc/63/71/26/521637126.db2.gz YXHWKPYAVWPRED-HSALFYBXSA-N 1 2 477.675 2.770 50 0 JFAALO CCCn1c2ccc(S(=O)(=O)N(C)C)cc2nc1C[N@H+]1CCC[C@@H]1CN1C[C@@H](C)O[C@@H](C)C1 ZINC000048263706 521637129 /nfs/dbraw/zinc/63/71/29/521637129.db2.gz YXHWKPYAVWPRED-HSALFYBXSA-N 1 2 477.675 2.770 50 0 JFAALO CNC(=O)c1cn(C2CCCCC2)cc(C(=O)N2CC[NH+](Cc3cccc(OC)c3)CC2)c1=O ZINC000014995628 521922162 /nfs/dbraw/zinc/92/21/62/521922162.db2.gz VSAJSMNSFCMIBS-UHFFFAOYSA-N 1 2 466.582 2.680 50 0 JFAALO COc1ccc(-c2nn(CCCC(=O)N3CCN(c4cccc[nH+]4)CC3)c(=O)c3noc(C)c32)cc1 ZINC000021884064 523247133 /nfs/dbraw/zinc/24/71/33/523247133.db2.gz ULDXIIDHSSRQMJ-UHFFFAOYSA-N 1 2 488.548 2.893 50 0 JFAALO COc1ccc(-n2nc(-c3n[nH]c(-c4cccnc4)n3)c(N3CCN(c4cccc[nH+]4)CC3)n2)cc1 ZINC000033435941 523341079 /nfs/dbraw/zinc/34/10/79/523341079.db2.gz HMZHUZPMVKETII-UHFFFAOYSA-N 1 2 480.536 2.845 50 0 JFAALO C[NH+]1CCN(CN2c3ccccc3[C@](O)(CC(=O)c3ccc(Br)s3)C2=O)CC1 ZINC000020414360 523905010 /nfs/dbraw/zinc/90/50/10/523905010.db2.gz SZNFAEFWSGYJCZ-HXUWFJFHSA-N 1 2 464.385 2.523 50 0 JFAALO COC(=O)[C@H]1CCCC[N@@H+]1Cc1ccc2c(c1)CN(C(=O)CSc1nnc(C)s1)CCO2 ZINC000014884883 523947359 /nfs/dbraw/zinc/94/73/59/523947359.db2.gz FUKUZCBFXGRDBF-GOSISDBHSA-N 1 2 476.624 2.887 50 0 JFAALO COC(=O)[C@H]1CCCC[N@H+]1Cc1ccc2c(c1)CN(C(=O)CSc1nnc(C)s1)CCO2 ZINC000014884883 523947363 /nfs/dbraw/zinc/94/73/63/523947363.db2.gz FUKUZCBFXGRDBF-GOSISDBHSA-N 1 2 476.624 2.887 50 0 JFAALO COCCNS(=O)(=O)c1ccc(C(=O)N[C@H](c2[nH+]ccn2C)c2ccc(Cl)cc2)cc1 ZINC000022749959 523959681 /nfs/dbraw/zinc/95/96/81/523959681.db2.gz YKOBLQNQVJOSDN-IBGZPJMESA-N 1 2 462.959 2.518 50 0 JFAALO COCCNS(=O)(=O)c1cc(C(=O)N[C@H](c2[nH+]ccn2C)c2ccc(Cl)cc2)ccc1OC ZINC000016262478 523959838 /nfs/dbraw/zinc/95/98/38/523959838.db2.gz ODEWKWOGDKJNOI-FQEVSTJZSA-N 1 2 492.985 2.526 50 0 JFAALO CCc1cccc(CC)c1NC(=O)CSc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1 ZINC000036385390 524068227 /nfs/dbraw/zinc/06/82/27/524068227.db2.gz UVELQQNRGGUEIG-UHFFFAOYSA-N 1 2 462.641 2.873 50 0 JFAALO COc1ccccc1/C=C/C[N@@H+]1C[C@@H](n2cnnn2)C[C@H]1C(=O)NCCc1ccc(F)cc1 ZINC000014981457 524319392 /nfs/dbraw/zinc/31/93/92/524319392.db2.gz WDLFNNIAGVZPMM-NBXJEPKKSA-N 1 2 450.518 2.509 50 0 JFAALO COc1ccccc1/C=C/C[N@H+]1C[C@@H](n2cnnn2)C[C@H]1C(=O)NCCc1ccc(F)cc1 ZINC000014981457 524319400 /nfs/dbraw/zinc/31/94/00/524319400.db2.gz WDLFNNIAGVZPMM-NBXJEPKKSA-N 1 2 450.518 2.509 50 0 JFAALO Cc1cc(C)cc(N([C@H](C)C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)S(C)(=O)=O)c1 ZINC000020512086 524408665 /nfs/dbraw/zinc/40/86/65/524408665.db2.gz JXHXEKWRRMUSRQ-LJQANCHMSA-N 1 2 473.595 2.531 50 0 JFAALO COc1ccc(NC(=O)CN2CC[NH+](Cc3cc(=O)oc4cc(C)ccc34)CC2)c(OC)c1 ZINC000020407849 524494840 /nfs/dbraw/zinc/49/48/40/524494840.db2.gz LTMMRWMYDVTLPF-UHFFFAOYSA-N 1 2 451.523 2.875 50 0 JFAALO COc1ccc(OC)c(NC(=O)Cn2cc(OC)c(=O)cc2C[NH+]2CCN(c3ccccc3)CC2)c1 ZINC000022698661 524856059 /nfs/dbraw/zinc/85/60/59/524856059.db2.gz XHEOFOBSWICBDB-UHFFFAOYSA-N 1 2 492.576 2.835 50 0 JFAALO COc1ccc(OC)c(S(=O)(=O)N2CC[NH+](C[C@@H](O)CO[C@@H](C)c3ccc(Cl)cc3)CC2)c1 ZINC000026714441 524877040 /nfs/dbraw/zinc/87/70/40/524877040.db2.gz FTXNFKQEWJKOSJ-FXAWDEMLSA-N 1 2 499.029 2.802 50 0 JFAALO Cc1ccc(N([C@H](C)C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)S(C)(=O)=O)cc1C ZINC000014154639 524902131 /nfs/dbraw/zinc/90/21/31/524902131.db2.gz BCFPOZUCIBGDOK-LJQANCHMSA-N 1 2 473.595 2.531 50 0 JFAALO COc1nc2c(c(C)nn2-c2ccc(C)cc2)c(C)c1CCC(=O)NCC[NH+]1CCOCC1 ZINC000046006471 524987793 /nfs/dbraw/zinc/98/77/93/524987793.db2.gz WCPPYOLGHQQANH-UHFFFAOYSA-N 1 2 451.571 2.735 50 0 JFAALO C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3cccc(C[NH+]4CCOCC4)c3)cc2)C[C@H](C)O1 ZINC000048302817 525050633 /nfs/dbraw/zinc/05/06/33/525050633.db2.gz RMRARNLXVZSWPX-KDURUIRLSA-N 1 2 473.595 2.569 50 0 JFAALO C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)N[C@H](c3[nH+]ccn3C)c3cccc(F)c3)c2)C[C@H](C)O1 ZINC000012520312 525052963 /nfs/dbraw/zinc/05/29/63/525052963.db2.gz OKCNAVSJGKDNQA-JKSBSHDWSA-N 1 2 486.569 2.877 50 0 JFAALO C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)N[C@@H](c3[nH+]ccn3C)c3cccc(F)c3)c2)C[C@H](C)O1 ZINC000012520314 525053489 /nfs/dbraw/zinc/05/34/89/525053489.db2.gz OKCNAVSJGKDNQA-HYFFOGBASA-N 1 2 486.569 2.877 50 0 JFAALO Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCC[N@H+](CC(=O)N3CCCC3)CC2)cc1 ZINC000028092486 525271434 /nfs/dbraw/zinc/27/14/34/525271434.db2.gz RHLRYZYDYHHLGT-UHFFFAOYSA-N 1 2 484.622 2.566 50 0 JFAALO Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCC[N@@H+](CC(=O)N3CCCC3)CC2)cc1 ZINC000028092486 525271441 /nfs/dbraw/zinc/27/14/41/525271441.db2.gz RHLRYZYDYHHLGT-UHFFFAOYSA-N 1 2 484.622 2.566 50 0 JFAALO COc1ccc([C@H](NC(=O)c2ccc3c(c2)C[C@H](C)N3S(C)(=O)=O)c2[nH+]ccn2C)cc1 ZINC000016476067 525370165 /nfs/dbraw/zinc/37/01/65/525370165.db2.gz PCRSMJDMNDNOQG-BTYIYWSLSA-N 1 2 454.552 2.659 50 0 JFAALO Cc1ccc(-c2cc(C(=O)N3CCN(c4cccc[nH+]4)CC3)nn2[C@H]2CCS(=O)(=O)C2)cc1 ZINC000033325588 525720432 /nfs/dbraw/zinc/72/04/32/525720432.db2.gz MHXJIPJCERAXEL-FQEVSTJZSA-N 1 2 465.579 2.576 50 0 JFAALO C[C@H](O)CN(C[C@H](C)O)c1nc2sc3c(c2c(=O)n1-c1cccc(Cl)c1)CC[N@@H+](C)C3 ZINC000020393765 525746033 /nfs/dbraw/zinc/74/60/33/525746033.db2.gz ZBPCTNGCKPUVSG-KBPBESRZSA-N 1 2 463.003 2.657 50 0 JFAALO C[C@H](O)CN(C[C@H](C)O)c1nc2sc3c(c2c(=O)n1-c1cccc(Cl)c1)CC[N@H+](C)C3 ZINC000020393765 525746041 /nfs/dbraw/zinc/74/60/41/525746041.db2.gz ZBPCTNGCKPUVSG-KBPBESRZSA-N 1 2 463.003 2.657 50 0 JFAALO Cc1c2cnn(CC(=O)N3CCN(c4cccc[nH+]4)CC3)c(=O)c2c(C)n1Cc1ccccc1F ZINC000020417427 525993231 /nfs/dbraw/zinc/99/32/31/525993231.db2.gz NXWHJGVCRFSFAO-UHFFFAOYSA-N 1 2 474.540 2.746 50 0 JFAALO C[C@@H](Sc1nnc(C[NH+]2CCCC2)n1-c1ccccc1)C(=O)Nc1cccc(S(N)(=O)=O)c1 ZINC000008725801 526011580 /nfs/dbraw/zinc/01/15/80/526011580.db2.gz RCUYELAOXRRGEO-MRXNPFEDSA-N 1 2 486.623 2.630 50 0 JFAALO C[C@H](C(=O)NC1CC1)[NH+]1CCN(CC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1 ZINC000022801116 526024993 /nfs/dbraw/zinc/02/49/93/526024993.db2.gz STZRDBVPJVTDDY-GFCCVEGCSA-N 1 2 466.426 2.947 50 0 JFAALO Cc1cc(C(=O)N(Cc2cc3cc4c(cc3[nH+]c2N(C)C)OCO4)C[C@H]2CCCO2)n(C)n1 ZINC000020388861 526232827 /nfs/dbraw/zinc/23/28/27/526232827.db2.gz VURFNNCYDXMGLR-GOSISDBHSA-N 1 2 451.527 2.893 50 0 JFAALO O=C(NCC[NH+]1CCN(c2ccccc2F)CC1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl ZINC000033131266 526313780 /nfs/dbraw/zinc/31/37/80/526313780.db2.gz MSNHJGYMJKBGRZ-UHFFFAOYSA-N 1 2 495.020 2.816 50 0 JFAALO O=C(OCCN1CC[NH+](CCOC(=O)c2cccc(F)c2F)CC1)c1cccc(F)c1F ZINC000020506484 526419611 /nfs/dbraw/zinc/41/96/11/526419611.db2.gz MYPLBAJZWIGGLO-UHFFFAOYSA-N 1 2 454.420 2.874 50 0 JFAALO O=C(NCCn1cc[nH+]c1)c1cc(-c2ccccc2)cc(S(=O)(=O)N2CCSCC2)c1 ZINC000014747028 526474430 /nfs/dbraw/zinc/47/44/30/526474430.db2.gz OAFZQVQMPDTBGF-UHFFFAOYSA-N 1 2 456.593 2.718 50 0 JFAALO O=C(c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1)N1CC[NH+](Cc2cccs2)CC1 ZINC000021601417 526777424 /nfs/dbraw/zinc/77/74/24/526777424.db2.gz ZXAYQPRFPTVSHQ-UHFFFAOYSA-N 1 2 499.614 2.913 50 0 JFAALO O=C(c1ccco1)N1CC[NH+]([C@H]2CCCC[C@@H]2NS(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000036123767 526831021 /nfs/dbraw/zinc/83/10/21/526831021.db2.gz CJPNFQCIKJAWCO-OALUTQOASA-N 1 2 451.976 2.981 50 0 JFAALO O=C(N[C@@H](C[NH+]1CCOCC1)c1ccccc1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 ZINC000023989913 526857509 /nfs/dbraw/zinc/85/75/09/526857509.db2.gz BEGMMHZEZJTRQL-NRFANRHFSA-N 1 2 478.014 2.928 50 0 JFAALO O=C(C[C@@H]1NC(=O)c2ccccc21)N1CCC2(C[C@H]2C(=O)N2CC[NH+](Cc3cccs3)CC2)CC1 ZINC000020149519 527138820 /nfs/dbraw/zinc/13/88/20/527138820.db2.gz OVIIYDMTQOUANJ-GOTSBHOMSA-N 1 2 492.645 2.896 50 0 JFAALO O=C(C[S@@](=O)Cc1cnn(-c2ccccc2)c1-n1cccc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000021651100 527190972 /nfs/dbraw/zinc/19/09/72/527190972.db2.gz JWWSOZKLAUPQTG-UUWRZZSWSA-N 1 2 474.590 2.656 50 0 JFAALO CCOc1ccccc1N1C(=O)NC(=O)C(=C(NCCC[NH+](C)C)Nc2ccccc2)C1=O ZINC000008777862 554674973 /nfs/dbraw/zinc/67/49/73/554674973.db2.gz SEQHAMIOZKGYHU-MRCUWXFGSA-N 1 2 451.527 2.533 50 0 JFAALO CNC(=O)c1c2c(sc1NC(=O)c1ccc(S(=O)(=O)N3CCCC[C@H]3C)cc1)C[N@@H+](C)CC2 ZINC000008920083 554816936 /nfs/dbraw/zinc/81/69/36/554816936.db2.gz UJOHDNAUCYSMOG-OAHLLOKOSA-N 1 2 490.651 2.911 50 0 JFAALO CNC(=O)c1c2c(sc1NC(=O)c1ccc(S(=O)(=O)N3CCCC[C@H]3C)cc1)C[N@H+](C)CC2 ZINC000008920083 554816938 /nfs/dbraw/zinc/81/69/38/554816938.db2.gz UJOHDNAUCYSMOG-OAHLLOKOSA-N 1 2 490.651 2.911 50 0 JFAALO C[C@H]1c2cc3c(cc2C2(CCCC2)C[N@H+]1CC(=O)Nc1cccc(S(N)(=O)=O)c1)OCCO3 ZINC000008988692 554851179 /nfs/dbraw/zinc/85/11/79/554851179.db2.gz VVZSXBAQKQRWJL-INIZCTEOSA-N 1 2 471.579 2.932 50 0 JFAALO C[C@H]1c2cc3c(cc2C2(CCCC2)C[N@@H+]1CC(=O)Nc1cccc(S(N)(=O)=O)c1)OCCO3 ZINC000008988692 554851184 /nfs/dbraw/zinc/85/11/84/554851184.db2.gz VVZSXBAQKQRWJL-INIZCTEOSA-N 1 2 471.579 2.932 50 0 JFAALO CC(C)(C)NC(=O)C[N@@H+]1CCCN(C(=O)CNC(=O)c2ccc(-c3ccccc3)cc2)CC1 ZINC000009155860 554945730 /nfs/dbraw/zinc/94/57/30/554945730.db2.gz TVOZSKINYYFBQT-UHFFFAOYSA-N 1 2 450.583 2.532 50 0 JFAALO CC(C)(C)NC(=O)C[N@H+]1CCCN(C(=O)CNC(=O)c2ccc(-c3ccccc3)cc2)CC1 ZINC000009155860 554945733 /nfs/dbraw/zinc/94/57/33/554945733.db2.gz TVOZSKINYYFBQT-UHFFFAOYSA-N 1 2 450.583 2.532 50 0 JFAALO Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N[C@@H](C)c2ccc(-n3cc[nH+]c3)cc2)CC1 ZINC000009201709 554972575 /nfs/dbraw/zinc/97/25/75/554972575.db2.gz HJTWXWOTKYFMQK-HNNXBMFYSA-N 1 2 457.556 2.755 50 0 JFAALO COC(=O)c1c(C)c(C)sc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@@]21C(=O)Nc2ccc(F)cc21 ZINC000009233768 555006822 /nfs/dbraw/zinc/00/68/22/555006822.db2.gz DWCTXZDSNYNDLN-CABYKGFESA-N 1 2 483.521 2.722 50 0 JFAALO COC(=O)c1c(C)c(C)sc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@@]21C(=O)Nc2ccc(F)cc21 ZINC000009233768 555006824 /nfs/dbraw/zinc/00/68/24/555006824.db2.gz DWCTXZDSNYNDLN-CABYKGFESA-N 1 2 483.521 2.722 50 0 JFAALO CC[N@H+](CCCNC(=O)Cn1ncn2nc(-c3cccs3)cc2c1=O)c1cccc(C)c1 ZINC000009251955 555026266 /nfs/dbraw/zinc/02/62/66/555026266.db2.gz KMWIUALMAOZGAB-UHFFFAOYSA-N 1 2 450.568 2.961 50 0 JFAALO CC[N@@H+](CCCNC(=O)Cn1ncn2nc(-c3cccs3)cc2c1=O)c1cccc(C)c1 ZINC000009251955 555026268 /nfs/dbraw/zinc/02/62/68/555026268.db2.gz KMWIUALMAOZGAB-UHFFFAOYSA-N 1 2 450.568 2.961 50 0 JFAALO COc1ccc(-c2nnc(SCC(=O)N[C@H](c3[nH+]ccn3C)c3ccc(F)cc3)n2N)c(OC)c1 ZINC000009318828 555093632 /nfs/dbraw/zinc/09/36/32/555093632.db2.gz XCHZWDYJXMNMOL-FQEVSTJZSA-N 1 2 497.556 2.547 50 0 JFAALO COc1ccc(-c2nnc(SCC(=O)N[C@@H](c3[nH+]ccn3C)c3ccc(F)cc3)n2N)c(OC)c1 ZINC000009318825 555093641 /nfs/dbraw/zinc/09/36/41/555093641.db2.gz XCHZWDYJXMNMOL-HXUWFJFHSA-N 1 2 497.556 2.547 50 0 JFAALO CC[N@H+](CCCNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccccc1 ZINC000009378789 555140533 /nfs/dbraw/zinc/14/05/33/555140533.db2.gz LPZYSYBTVCROFV-UHFFFAOYSA-N 1 2 487.622 2.891 50 0 JFAALO CC[N@@H+](CCCNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccccc1 ZINC000009378789 555140534 /nfs/dbraw/zinc/14/05/34/555140534.db2.gz LPZYSYBTVCROFV-UHFFFAOYSA-N 1 2 487.622 2.891 50 0 JFAALO Cc1nn(-c2ccccc2)c(C)c1C[N@H+](C)CC(=O)NC(=O)NC[C@@H]1COc2ccccc2O1 ZINC000009465333 555239319 /nfs/dbraw/zinc/23/93/19/555239319.db2.gz HGXMDGKBMFROPI-HXUWFJFHSA-N 1 2 463.538 2.587 50 0 JFAALO Cc1nn(-c2ccccc2)c(C)c1C[N@@H+](C)CC(=O)NC(=O)NC[C@@H]1COc2ccccc2O1 ZINC000009465333 555239322 /nfs/dbraw/zinc/23/93/22/555239322.db2.gz HGXMDGKBMFROPI-HXUWFJFHSA-N 1 2 463.538 2.587 50 0 JFAALO C[N@H+](CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)Cc1ccc(Br)s1 ZINC000009468065 555246677 /nfs/dbraw/zinc/24/66/77/555246677.db2.gz QPVAVLUYNDUAAK-UHFFFAOYSA-N 1 2 488.429 2.602 50 0 JFAALO C[N@@H+](CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)Cc1ccc(Br)s1 ZINC000009468065 555246681 /nfs/dbraw/zinc/24/66/81/555246681.db2.gz QPVAVLUYNDUAAK-UHFFFAOYSA-N 1 2 488.429 2.602 50 0 JFAALO C[C@H](NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009468344 555247895 /nfs/dbraw/zinc/24/78/95/555247895.db2.gz IGNUYRAASLFOKW-KRWDZBQOSA-N 1 2 460.581 2.696 50 0 JFAALO CC[NH+](CC)[C@H](CNc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O)c1cccc(OC)c1 ZINC000009514915 555305914 /nfs/dbraw/zinc/30/59/14/555305914.db2.gz AVWVKYOUBVCNJL-HXUWFJFHSA-N 1 2 454.614 2.997 50 0 JFAALO CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)NCCCn2cc[nH+]c2)C1 ZINC000009667787 555381482 /nfs/dbraw/zinc/38/14/82/555381482.db2.gz YYYURTHGOXEYFV-INIZCTEOSA-N 1 2 454.980 2.542 50 0 JFAALO C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009672132 555393219 /nfs/dbraw/zinc/39/32/19/555393219.db2.gz ZGHIRMYRKJRWGI-GOSISDBHSA-N 1 2 496.589 2.922 50 0 JFAALO O=C(C1CC1)N1CCc2cc(S(=O)(=O)NCCC[NH+]3CCN(c4ccccc4F)CC3)ccc21 ZINC000009676701 555401280 /nfs/dbraw/zinc/40/12/80/555401280.db2.gz XJCWWDJRYKSPBL-UHFFFAOYSA-N 1 2 486.613 2.615 50 0 JFAALO CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)Nc2nc(C[NH+]3CCC(C)CC3)cs2)cc1 ZINC000009607238 555433847 /nfs/dbraw/zinc/43/38/47/555433847.db2.gz BYBXVATYGSWYRC-UHFFFAOYSA-N 1 2 479.628 2.641 50 0 JFAALO C[N@H+](CC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl)Cc1ccc2c(c1)OCO2 ZINC000009730116 555465010 /nfs/dbraw/zinc/46/50/10/555465010.db2.gz FNXWHYKCMSKVSZ-UHFFFAOYSA-N 1 2 465.959 2.924 50 0 JFAALO C[N@@H+](CC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl)Cc1ccc2c(c1)OCO2 ZINC000009730116 555465012 /nfs/dbraw/zinc/46/50/12/555465012.db2.gz FNXWHYKCMSKVSZ-UHFFFAOYSA-N 1 2 465.959 2.924 50 0 JFAALO COc1ccc(C(=O)NCCc2nnc3n2CC[N@@H+](Cc2c(F)ccc(F)c2F)CC3)cc1 ZINC000019851984 555511553 /nfs/dbraw/zinc/51/15/53/555511553.db2.gz WTAGFPOMUQQLLP-UHFFFAOYSA-N 1 2 459.472 2.735 50 0 JFAALO COc1ccc(C(=O)NCCc2nnc3n2CC[N@H+](Cc2c(F)ccc(F)c2F)CC3)cc1 ZINC000019851984 555511555 /nfs/dbraw/zinc/51/15/55/555511555.db2.gz WTAGFPOMUQQLLP-UHFFFAOYSA-N 1 2 459.472 2.735 50 0 JFAALO CO[C@@H](c1nnc(CCC(=O)N2CC[NH+](CCOc3ccccc3)CC2)o1)c1ccccc1 ZINC000013596326 555529083 /nfs/dbraw/zinc/52/90/83/555529083.db2.gz YALQSIUDAKFRFY-XMMPIXPASA-N 1 2 450.539 2.961 50 0 JFAALO O=C([C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000019929120 555545412 /nfs/dbraw/zinc/54/54/12/555545412.db2.gz MIZYJMLTTDKHSA-FQEVSTJZSA-N 1 2 491.997 2.566 50 0 JFAALO Cn1c(CCNC(=O)c2ccc(-c3ccccc3)cc2)nnc1SCC[NH+]1CCOCC1 ZINC000019938926 555557224 /nfs/dbraw/zinc/55/72/24/555557224.db2.gz VFVZQMQWEHVVFQ-UHFFFAOYSA-N 1 2 451.596 2.879 50 0 JFAALO O=C1C[C@H](N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1cccc(C(F)(F)F)c1 ZINC000019939057 555557518 /nfs/dbraw/zinc/55/75/18/555557518.db2.gz FMZPAZXFLVCNTQ-SFHVURJKSA-N 1 2 461.440 2.884 50 0 JFAALO COc1ccc(CCN2C(=O)C[C@@H](N3CC[NH+](C/C=C/c4ccccc4)CC3)C2=O)cc1OC ZINC000020010796 555586760 /nfs/dbraw/zinc/58/67/60/555586760.db2.gz MXSBDSMZTRWYLV-MFJULSPGSA-N 1 2 463.578 2.705 50 0 JFAALO COc1ccc(CCN2C(=O)C[C@@H]([NH+]3CCN(C/C=C/c4ccccc4)CC3)C2=O)cc1OC ZINC000020010796 555586765 /nfs/dbraw/zinc/58/67/65/555586765.db2.gz MXSBDSMZTRWYLV-MFJULSPGSA-N 1 2 463.578 2.705 50 0 JFAALO O=C([C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000020044889 555615899 /nfs/dbraw/zinc/61/58/99/555615899.db2.gz JONSILKEYQVZQM-IBGZPJMESA-N 1 2 463.550 2.710 50 0 JFAALO C[C@H]1CCCC[C@@H]1NC(=O)CNC(=S)N(CCC[NH+]1CCOCC1)Cc1cccs1 ZINC000020107541 555641160 /nfs/dbraw/zinc/64/11/60/555641160.db2.gz OBGHRAVUAIXRFZ-ICSRJNTNSA-N 1 2 452.690 2.842 50 0 JFAALO CC[C@@H](CO)/[NH+]=C/[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O ZINC000020112347 555649928 /nfs/dbraw/zinc/64/99/28/555649928.db2.gz ASLHXRONSASUAK-XREWFCJDSA-N 1 2 475.626 2.541 50 0 biogenic JFAALO O=C([C@H]1CC(=O)N(CCc2c[nH]c3ccc(F)cc23)C1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000013944924 555657353 /nfs/dbraw/zinc/65/73/53/555657353.db2.gz SCTCFVYLYSOQHY-FQEVSTJZSA-N 1 2 492.551 2.771 50 0 JFAALO Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)N1CC[NH+](CC(=O)N2CCCC2)CC1 ZINC000014067812 555676849 /nfs/dbraw/zinc/67/68/49/555676849.db2.gz PUKCHMMFRLGMFK-MDZDMXLPSA-N 1 2 455.990 2.673 50 0 JFAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)c1cccc(S(=O)(=O)NCc2ccco2)c1 ZINC000014118272 555693250 /nfs/dbraw/zinc/69/32/50/555693250.db2.gz UXCRMVUBJOUFDO-UHFFFAOYSA-N 1 2 469.563 2.520 50 0 JFAALO Cn1c(=O)cc(SCC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c2ccccc21 ZINC000020234213 555725888 /nfs/dbraw/zinc/72/58/88/555725888.db2.gz NGHKXFIENNHBSD-UHFFFAOYSA-N 1 2 451.548 2.704 50 0 JFAALO COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1NC(=O)c1ccc(NC(=O)c2ccco2)cc1 ZINC000014189979 555728298 /nfs/dbraw/zinc/72/82/98/555728298.db2.gz MITPMMGEUNTLOS-UHFFFAOYSA-N 1 2 498.561 2.729 50 0 JFAALO Cc1c2ccccc2oc1C(=O)Nc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1 ZINC000014196563 555729250 /nfs/dbraw/zinc/72/92/50/555729250.db2.gz BIHYEAGLFOERHK-UHFFFAOYSA-N 1 2 457.552 2.994 50 0 JFAALO Cc1[nH+]c2ccccc2n1CCNC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 ZINC000010626865 555729483 /nfs/dbraw/zinc/72/94/83/555729483.db2.gz SITQRJKHDTVMFL-UHFFFAOYSA-N 1 2 472.475 2.834 50 0 JFAALO CCn1c(SCC(=O)NCc2ccc(N3CCOCC3)[nH+]c2)nnc1-c1ccccc1C ZINC000010719129 555735973 /nfs/dbraw/zinc/73/59/73/555735973.db2.gz NAVCGEFAAXNQTK-UHFFFAOYSA-N 1 2 452.584 2.914 50 0 JFAALO Cc1cc(N2CCN(CC(=O)N3CCC(C(=O)Nc4ccccc4)CC3)CC2)nc(C(C)C)[nH+]1 ZINC000010988256 555751316 /nfs/dbraw/zinc/75/13/16/555751316.db2.gz KXNSTACIHUYLLC-UHFFFAOYSA-N 1 2 464.614 2.908 50 0 JFAALO Cc1c(C(N)=O)sc(NC(=O)CN2CC[NH+](C/C=C/c3ccccc3)CC2)c1C(=O)OC(C)C ZINC000020294937 555763223 /nfs/dbraw/zinc/76/32/23/555763223.db2.gz ZWWXKHFUJQRVJG-JXMROGBWSA-N 1 2 484.622 2.990 50 0 JFAALO COC(=O)c1ccc([C@H]2c3c(oc4cc(OC)ccc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020308324 555764163 /nfs/dbraw/zinc/76/41/63/555764163.db2.gz QEWVWPGJKBWBCS-QHCPKHFHSA-N 1 2 492.528 2.856 50 0 JFAALO Cc1nc2c3cccnc3nn2c(C)c1CCC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020321151 555770472 /nfs/dbraw/zinc/77/04/72/555770472.db2.gz HSWAIQBFHNCCNO-UHFFFAOYSA-N 1 2 472.549 2.900 50 0 JFAALO COC(=O)C1=C(N)Oc2cc(C)n(CC[NH+]3CCOCC3)c(=O)c2[C@@H]1c1ccc(Cl)cc1Cl ZINC000020356419 555786306 /nfs/dbraw/zinc/78/63/06/555786306.db2.gz XELHPTOTLKZEKP-SFHVURJKSA-N 1 2 494.375 2.663 50 0 JFAALO CCn1c2ccc(C(=O)Nc3nc4c(s3)C[N@H+](Cc3ccccc3)CC4)cc2[nH]c(=O)c1=O ZINC000011763197 555811719 /nfs/dbraw/zinc/81/17/19/555811719.db2.gz KPIARHQDEMMLPG-UHFFFAOYSA-N 1 2 461.547 2.977 50 0 JFAALO CCn1c2ccc(C(=O)Nc3nc4c(s3)C[N@@H+](Cc3ccccc3)CC4)cc2[nH]c(=O)c1=O ZINC000011763197 555811722 /nfs/dbraw/zinc/81/17/22/555811722.db2.gz KPIARHQDEMMLPG-UHFFFAOYSA-N 1 2 461.547 2.977 50 0 JFAALO CCOc1ccc(CNc2cc(C(=O)NCCCn3cc[nH+]c3)cc(S(=O)(=O)N(C)C)c2)cc1 ZINC000014540927 555831037 /nfs/dbraw/zinc/83/10/37/555831037.db2.gz UHJLDVFRBXRBPE-UHFFFAOYSA-N 1 2 485.610 2.964 50 0 JFAALO Cc1ccccc1CNc1cc(C(=O)NCCCn2cc[nH+]c2)cc(S(=O)(=O)N(C)C)c1 ZINC000014540784 555831081 /nfs/dbraw/zinc/83/10/81/555831081.db2.gz RIDDZSQPUUZNJB-UHFFFAOYSA-N 1 2 455.584 2.874 50 0 JFAALO COCCCN1C(=O)C[C@@](CC(=O)NCc2cn3cccc(C)c3[nH+]2)(c2ccccc2C)C1=O ZINC000011838982 555832262 /nfs/dbraw/zinc/83/22/62/555832262.db2.gz NRZKKOXLJYMJAX-SANMLTNESA-N 1 2 462.550 2.691 50 0 JFAALO COc1ccc(C[C@@]2(CCC(=O)N3CC[NH+](Cc4ccccn4)CC3)CCC(=O)N2)c(F)c1 ZINC000014889086 555840897 /nfs/dbraw/zinc/84/08/97/555840897.db2.gz ITJPYBHWAVTCRN-VWLOTQADSA-N 1 2 454.546 2.545 50 0 JFAALO Cc1[nH+]c2cc(NS(C)(=O)=O)cc(C(=O)NCCCN3CCCC3=O)c2n1Cc1ccccc1 ZINC000020599117 555840932 /nfs/dbraw/zinc/84/09/32/555840932.db2.gz HGCJKIAJURCZES-UHFFFAOYSA-N 1 2 483.594 2.507 50 0 JFAALO O=C(c1ccc2c(c1)OCO2)N(Cc1ccc(OCC[NH+]2CCOCC2)cc1)C[C@H]1CCCO1 ZINC000015006060 555850846 /nfs/dbraw/zinc/85/08/46/555850846.db2.gz LRXFVIODEVEYDF-HSZRJFAPSA-N 1 2 468.550 2.948 50 0 JFAALO O=C(CN1CC[NH+](Cc2ccccn2)CC1)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 ZINC000022012176 555861562 /nfs/dbraw/zinc/86/15/62/555861562.db2.gz SBVSTNFQJLSUNV-UHFFFAOYSA-N 1 2 473.533 2.819 50 0 JFAALO Cc1[nH]c2ccc(NC(=O)CSc3nnc(CN(c4ccccc4)S(C)(=O)=O)n3C)cc2[nH+]1 ZINC000015019741 555862367 /nfs/dbraw/zinc/86/23/67/555862367.db2.gz BVRHPSOAZQVZEG-UHFFFAOYSA-N 1 2 485.595 2.697 50 0 JFAALO O=C1Nc2c(cccc2C(F)(F)F)[C@]12[C@@H]1C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000015022237 555864004 /nfs/dbraw/zinc/86/40/04/555864004.db2.gz HYBOVSJRJVUKAN-OLWVPUELSA-N 1 2 485.418 2.865 50 0 JFAALO O=C1Nc2c(cccc2C(F)(F)F)[C@]12[C@@H]1C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000015022237 555864006 /nfs/dbraw/zinc/86/40/06/555864006.db2.gz HYBOVSJRJVUKAN-OLWVPUELSA-N 1 2 485.418 2.865 50 0 JFAALO O=C(N[C@@H]1CCCN1S(=O)(=O)c1ccccc1F)N1CC[NH+](Cc2ccccc2F)CC1 ZINC000022096336 555873938 /nfs/dbraw/zinc/87/39/38/555873938.db2.gz JAJJLLYXILSGFH-NRFANRHFSA-N 1 2 464.538 2.603 50 0 JFAALO O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CC[NH+](Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000015195879 555883815 /nfs/dbraw/zinc/88/38/15/555883815.db2.gz AUGUGSPBKZOHPW-UHFFFAOYSA-N 1 2 497.539 2.684 50 0 JFAALO Cc1ccc([C@@H](C[NH+]2CCOCC2)NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)cc1 ZINC000022201091 555884619 /nfs/dbraw/zinc/88/46/19/555884619.db2.gz CJXAQGHQUCWAKF-LEWJYISDSA-N 1 2 477.652 2.647 50 0 JFAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)N4CCCCC4)cc1)[N@H+](C)CC3)OCO2 ZINC000015414688 555906178 /nfs/dbraw/zinc/90/61/78/555906178.db2.gz QBUDDAIDUGOHRD-OAQYLSRUSA-N 1 2 476.537 2.603 50 0 biogenic JFAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)N4CCCCC4)cc1)[N@@H+](C)CC3)OCO2 ZINC000015414688 555906179 /nfs/dbraw/zinc/90/61/79/555906179.db2.gz QBUDDAIDUGOHRD-OAQYLSRUSA-N 1 2 476.537 2.603 50 0 biogenic JFAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)N4CCCC[C@@H]4C)cc1)[N@H+](C)CC3)OCO2 ZINC000015414951 555906423 /nfs/dbraw/zinc/90/64/23/555906423.db2.gz NDOZZBHDTFRLBA-KSFYIVLOSA-N 1 2 490.564 2.992 50 0 biogenic JFAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)N4CCCC[C@@H]4C)cc1)[N@@H+](C)CC3)OCO2 ZINC000015414951 555906427 /nfs/dbraw/zinc/90/64/27/555906427.db2.gz NDOZZBHDTFRLBA-KSFYIVLOSA-N 1 2 490.564 2.992 50 0 biogenic JFAALO Cc1ccc2[nH+]c(CNC(=O)c3cn(Cc4ccccc4)cc(C(=O)NC(C)C)c3=O)cn2c1 ZINC000012151321 555923734 /nfs/dbraw/zinc/92/37/34/555923734.db2.gz YYBGUQBVQCPZNR-UHFFFAOYSA-N 1 2 457.534 2.921 50 0 JFAALO O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000022363976 555926044 /nfs/dbraw/zinc/92/60/44/555926044.db2.gz NNVHCUJNXAWNQF-UHFFFAOYSA-N 1 2 493.585 2.955 50 0 JFAALO Cn1cc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000015674858 555933282 /nfs/dbraw/zinc/93/32/82/555933282.db2.gz IWSRMDMQRXALHD-UHFFFAOYSA-N 1 2 464.591 2.735 50 0 JFAALO COc1ccccc1N1CC[NH+]([C@@H]2CC(=O)N(c3ccc(I)cc3)C2=O)CC1 ZINC000012342235 555954941 /nfs/dbraw/zinc/95/49/41/555954941.db2.gz XKMNUGMZPJOTKC-GOSISDBHSA-N 1 2 491.329 2.754 50 0 JFAALO O=C1CS[C@@]2(c3ccccc3N(C[NH+]3CCC4(CC3)OCCO4)C2=O)N1c1ccc(F)cc1 ZINC000012377319 555965784 /nfs/dbraw/zinc/96/57/84/555965784.db2.gz WVLFOWZMPXWVPH-XMMPIXPASA-N 1 2 469.538 2.902 50 0 JFAALO C[C@H](C(=O)Nc1ccccc1C(=O)c1ccccc1)N1CCC[N@H+](CC(=O)N2CCCC2)CC1 ZINC000022913364 555968544 /nfs/dbraw/zinc/96/85/44/555968544.db2.gz DFMLYVBVLHTRPZ-OAQYLSRUSA-N 1 2 462.594 2.875 50 0 JFAALO C[C@H](C(=O)Nc1ccccc1C(=O)c1ccccc1)N1CCC[N@@H+](CC(=O)N2CCCC2)CC1 ZINC000022913364 555968548 /nfs/dbraw/zinc/96/85/48/555968548.db2.gz DFMLYVBVLHTRPZ-OAQYLSRUSA-N 1 2 462.594 2.875 50 0 JFAALO CCC[C@]1(c2ccccc2)NC(=O)N(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C1=O ZINC000022918546 555972451 /nfs/dbraw/zinc/97/24/51/555972451.db2.gz KBTCOEFSTGUXBV-RUZDIDTESA-N 1 2 450.539 2.738 50 0 JFAALO CN(C)S(=O)(=O)c1ccc2[nH]c(CN3CC[NH+](Cc4nc5ccccc5s4)CC3)nc2c1 ZINC000022924400 555976603 /nfs/dbraw/zinc/97/66/03/555976603.db2.gz IGIIZRKRJGXTNF-UHFFFAOYSA-N 1 2 470.624 2.741 50 0 JFAALO COc1ccc(-c2c(C)c3ccc(OCC[NH+]4CCN(CCO)CC4)cc3oc2=O)cc1OC ZINC000022934483 555986900 /nfs/dbraw/zinc/98/69/00/555986900.db2.gz FJPOSFVCWXTUDP-UHFFFAOYSA-N 1 2 468.550 2.774 50 0 JFAALO Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)cc2C)C(=O)N2CC[NH+](C)CC2)cc1 ZINC000022996661 555996267 /nfs/dbraw/zinc/99/62/67/555996267.db2.gz YZYUOABKKYDFPH-UHFFFAOYSA-N 1 2 458.584 2.609 50 0 JFAALO COc1ccc([C@H](c2c(O)cc(C)n(Cc3ccccc3)c2=O)[NH+]2CCN(CCO)CC2)cc1 ZINC000023086386 556007368 /nfs/dbraw/zinc/00/73/68/556007368.db2.gz MQPBVTOCMHUFIE-AREMUKBSSA-N 1 2 463.578 2.619 50 0 JFAALO COc1ccc(NC(=O)C(=O)NC[C@H](c2cccc3ccccc32)[NH+]2CCOCC2)c(OC)c1 ZINC000023107636 556008520 /nfs/dbraw/zinc/00/85/20/556008520.db2.gz KHHVGASDFGGZIJ-HSZRJFAPSA-N 1 2 463.534 2.985 50 0 JFAALO CNC(=O)c1ccc(C[N@H+](CC(=O)N(CCC(N)=O)Cc2ccccc2)Cc2ccco2)cc1 ZINC000023146250 556023207 /nfs/dbraw/zinc/02/32/07/556023207.db2.gz WRNQXIKLYNWMHQ-UHFFFAOYSA-N 1 2 462.550 2.546 50 0 JFAALO CNC(=O)c1ccc(C[N@@H+](CC(=O)N(CCC(N)=O)Cc2ccccc2)Cc2ccco2)cc1 ZINC000023146250 556023210 /nfs/dbraw/zinc/02/32/10/556023210.db2.gz WRNQXIKLYNWMHQ-UHFFFAOYSA-N 1 2 462.550 2.546 50 0 JFAALO C[C@@H]1CS(=O)(=O)N(c2ccc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)c(Cl)c2)C1=O ZINC000015858343 556025430 /nfs/dbraw/zinc/02/54/30/556025430.db2.gz ZPRNTIIEYCYRPO-MRXNPFEDSA-N 1 2 461.971 2.611 50 0 JFAALO COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3[nH+]ccn3C)c3ccccc3F)CC2)cc1 ZINC000012550878 556032469 /nfs/dbraw/zinc/03/24/69/556032469.db2.gz GKOGNZYPTWCOJC-JOCHJYFZSA-N 1 2 486.569 2.874 50 0 JFAALO O=C(NCC[NH+]1CCOCC1)C1CCN(c2ccc(-c3ccc(Br)s3)nn2)CC1 ZINC000015864575 556040228 /nfs/dbraw/zinc/04/02/28/556040228.db2.gz GMLRHLFZYARUFC-UHFFFAOYSA-N 1 2 480.432 2.632 50 0 JFAALO Cc1[nH+]c2ccccc2n1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 ZINC000012556538 556042891 /nfs/dbraw/zinc/04/28/91/556042891.db2.gz WYSBDOJOUAYCEL-UHFFFAOYSA-N 1 2 452.580 2.757 50 0 JFAALO COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)nn(C[NH+]2C[C@@H](C)C[C@H](C)C2)c1=S)OC ZINC000012563916 556059492 /nfs/dbraw/zinc/05/94/92/556059492.db2.gz POIYOFHVVFGCTC-IRXDYDNUSA-N 1 2 497.687 2.886 50 0 JFAALO Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CC[NH+](CCOc4ccccc4)CC3)CC2)cc1 ZINC000023641590 556081286 /nfs/dbraw/zinc/08/12/86/556081286.db2.gz VGGPJOHENZJJOA-UHFFFAOYSA-N 1 2 471.623 2.619 50 0 JFAALO CC1CC[NH+](c2ccc(NS(=O)(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)CC1 ZINC000012584251 556081721 /nfs/dbraw/zinc/08/17/21/556081721.db2.gz HVHNHPSXNOZNEC-UHFFFAOYSA-N 1 2 479.624 2.745 50 0 JFAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)c1cccc(S(=O)(=O)NCc2cccs2)c1 ZINC000012591206 556087251 /nfs/dbraw/zinc/08/72/51/556087251.db2.gz NQYOCONNKFEMMA-UHFFFAOYSA-N 1 2 485.631 2.989 50 0 JFAALO CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CC[NH+](Cc3ccncc3)CC2)cc1 ZINC000023800857 556088527 /nfs/dbraw/zinc/08/85/27/556088527.db2.gz AMIPKCFRYNCTCE-UHFFFAOYSA-N 1 2 450.564 2.865 50 0 JFAALO O=C(c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)N1CC[NH+](Cc2ccncc2)CC1 ZINC000023800747 556088619 /nfs/dbraw/zinc/08/86/19/556088619.db2.gz TWKARPSSRIDFDF-UHFFFAOYSA-N 1 2 462.575 2.791 50 0 JFAALO CC[C@]1(c2ccccc2)NC(=O)N(C[NH+]2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)C1=O ZINC000023845078 556091195 /nfs/dbraw/zinc/09/11/95/556091195.db2.gz VLGWBWXYXDXLHG-RUZDIDTESA-N 1 2 464.522 2.881 50 0 JFAALO O=C(c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000023873079 556096193 /nfs/dbraw/zinc/09/61/93/556096193.db2.gz SNKZIMGROBXXNF-UHFFFAOYSA-N 1 2 485.606 2.938 50 0 JFAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 ZINC000023873372 556097152 /nfs/dbraw/zinc/09/71/52/556097152.db2.gz DVSZXLQTHGEXAN-UHFFFAOYSA-N 1 2 478.014 2.887 50 0 JFAALO Cc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH+](Cc3ccncc3)CC2)Cc2ccco2)cc1 ZINC000023935892 556102003 /nfs/dbraw/zinc/10/20/03/556102003.db2.gz PBVQLJMUHGOWEA-UHFFFAOYSA-N 1 2 468.579 2.518 50 0 JFAALO Cc1ccc([C@H](C[NH+]2CCOCC2)NC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1 ZINC000023955575 556103656 /nfs/dbraw/zinc/10/36/56/556103656.db2.gz LYQQCBSODYRCMP-DEOSSOPVSA-N 1 2 483.590 2.870 50 0 JFAALO CCCn1c(C[NH+]2CCN(c3ccccc3)CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000023956739 556105897 /nfs/dbraw/zinc/10/58/97/556105897.db2.gz SVNYFKACUYTWKF-UHFFFAOYSA-N 1 2 483.638 2.789 50 0 JFAALO O=C(N[C@H](C[NH+]1CCOCC1)c1ccccc1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 ZINC000023989914 556114131 /nfs/dbraw/zinc/11/41/31/556114131.db2.gz BEGMMHZEZJTRQL-OAQYLSRUSA-N 1 2 478.014 2.928 50 0 JFAALO O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CC[NH+](Cc2ccncc2)CC1 ZINC000024573213 556136222 /nfs/dbraw/zinc/13/62/22/556136222.db2.gz NCWHKYBDTDCWGF-UHFFFAOYSA-N 1 2 470.639 2.923 50 0 JFAALO O=C(CSc1nnc(N2CCCC2)n1C[C@H]1CCCO1)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000024574724 556136792 /nfs/dbraw/zinc/13/67/92/556136792.db2.gz FFTAWVBNBODHNT-OAQYLSRUSA-N 1 2 486.642 2.620 50 0 JFAALO Cc1[nH]n(-c2ccccc2)c(=O)c1C1=C([n+]2ccccc2)C(=O)N(c2ccc3c(c2)OCO3)C1=O ZINC000016570941 556143407 /nfs/dbraw/zinc/14/34/07/556143407.db2.gz BXZXTYIHLUVXQA-UHFFFAOYSA-O 1 2 467.461 2.844 50 0 JFAALO COc1ccccc1C(=O)N[C@@H](C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)C(C)C ZINC000024747579 556148007 /nfs/dbraw/zinc/14/80/07/556148007.db2.gz QWWUYXYZHNABBV-HSZRJFAPSA-N 1 2 453.539 2.523 50 0 JFAALO O=C(Nc1ccc(-n2cc[nH+]c2)nc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1 ZINC000024749861 556148704 /nfs/dbraw/zinc/14/87/04/556148704.db2.gz NHQIVSFIQPZPPR-UHFFFAOYSA-N 1 2 496.593 2.531 50 0 JFAALO COC(=O)c1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000016742476 556156806 /nfs/dbraw/zinc/15/68/06/556156806.db2.gz YGEVNKCXZZPLGJ-JOCHJYFZSA-N 1 2 480.492 2.986 50 0 JFAALO COc1ccc(S(=O)(=O)Nc2nc(CCC(=O)N3CCN(c4cccc[nH+]4)CC3)cs2)cc1 ZINC000016848558 556170056 /nfs/dbraw/zinc/17/00/56/556170056.db2.gz OOUVHVSVOZGVEI-UHFFFAOYSA-N 1 2 487.607 2.629 50 0 JFAALO COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1NC(=O)Cc1nc(-c2cccs2)oc1C ZINC000025043625 556173300 /nfs/dbraw/zinc/17/33/00/556173300.db2.gz UQPZEXGDSOFKCU-UHFFFAOYSA-N 1 2 490.607 2.837 50 0 JFAALO COc1ccc(CNC(=O)C(=O)NC[C@H](c2cccnc2)[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000016953729 556184691 /nfs/dbraw/zinc/18/46/91/556184691.db2.gz NGKNFNLMKBYCSV-RUZDIDTESA-N 1 2 491.567 2.525 50 0 JFAALO COc1cccc(NC(=O)Cn2cc(OC)c(=O)cc2C[NH+]2CCN(c3ccccc3)CC2)c1 ZINC000016960460 556190957 /nfs/dbraw/zinc/19/09/57/556190957.db2.gz MITVXTXUCBQSRN-UHFFFAOYSA-N 1 2 462.550 2.826 50 0 JFAALO COc1cn(CC(=O)Nc2ccc3c(c2)OCCO3)c(C[NH+]2CCN(c3ccccc3)CC2)cc1=O ZINC000016974727 556193492 /nfs/dbraw/zinc/19/34/92/556193492.db2.gz KESYVJWIDBOUQH-UHFFFAOYSA-N 1 2 490.560 2.589 50 0 JFAALO COc1cn(CC(=O)Nc2ccc(F)cc2)c(C[NH+]2CCN(c3ccccc3)CC2)cc1=O ZINC000016974715 556193521 /nfs/dbraw/zinc/19/35/21/556193521.db2.gz HSBBWVDZPRANQT-UHFFFAOYSA-N 1 2 450.514 2.957 50 0 JFAALO CCn1c(SCC(=O)N2CC[NH+](C)CC2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C ZINC000025180766 556203000 /nfs/dbraw/zinc/20/30/00/556203000.db2.gz KWOORDSBFGFXHU-FQEVSTJZSA-N 1 2 458.632 2.600 50 0 JFAALO C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)C[N@H+](C)Cc1ccccc1OC(F)(F)F ZINC000025253810 556206578 /nfs/dbraw/zinc/20/65/78/556206578.db2.gz OFYZOGQDNOBIHU-ZDUSSCGKSA-N 1 2 457.474 2.642 50 0 JFAALO C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)C[N@@H+](C)Cc1ccccc1OC(F)(F)F ZINC000025253810 556206581 /nfs/dbraw/zinc/20/65/81/556206581.db2.gz OFYZOGQDNOBIHU-ZDUSSCGKSA-N 1 2 457.474 2.642 50 0 JFAALO Cc1ccc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1S(=O)(=O)N1CCCCC1 ZINC000025330010 556209363 /nfs/dbraw/zinc/20/93/63/556209363.db2.gz LZWFDAHYNLSOOX-UHFFFAOYSA-N 1 2 485.606 2.856 50 0 JFAALO O=S(=O)(NC[C@H](c1ccco1)[NH+]1CCN(c2ccccc2)CC1)c1ccc2c(c1)OCCO2 ZINC000017190447 556236553 /nfs/dbraw/zinc/23/65/53/556236553.db2.gz FTVYCYIJVQQAPF-OAQYLSRUSA-N 1 2 469.563 2.893 50 0 JFAALO COC(=O)c1ccc(CNC(=O)[C@@H](C)[NH+]2CCN([C@@H](C)c3nc(Cc4ccccc4)no3)CC2)cc1 ZINC000026636047 556258396 /nfs/dbraw/zinc/25/83/96/556258396.db2.gz FRUMOTIMHXRHQH-UXHICEINSA-N 1 2 491.592 2.831 50 0 JFAALO CC[N@H+](CC(=O)N1CCc2cc(S(N)(=O)=O)ccc21)Cc1ccc(Br)s1 ZINC000027362387 556277193 /nfs/dbraw/zinc/27/71/93/556277193.db2.gz ULJSPIOXAQBJTB-UHFFFAOYSA-N 1 2 458.403 2.569 50 0 JFAALO CC[N@@H+](CC(=O)N1CCc2cc(S(N)(=O)=O)ccc21)Cc1ccc(Br)s1 ZINC000027362387 556277196 /nfs/dbraw/zinc/27/71/96/556277196.db2.gz ULJSPIOXAQBJTB-UHFFFAOYSA-N 1 2 458.403 2.569 50 0 JFAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)c1cccc(S(=O)(=O)N2CCCCC2)c1 ZINC000018214023 556311618 /nfs/dbraw/zinc/31/16/18/556311618.db2.gz ZEOQANGRIIDRFO-UHFFFAOYSA-N 1 2 457.596 2.623 50 0 JFAALO CCCOc1ccc(N2C(=O)C[C@@H](N3CCN(c4cc(CCC)[nH+]c(C)n4)CC3)C2=O)cc1 ZINC000018217975 556312406 /nfs/dbraw/zinc/31/24/06/556312406.db2.gz TWWJOTVHGGDTTJ-JOCHJYFZSA-N 1 2 451.571 2.980 50 0 JFAALO C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)N[C@H](c3[nH+]ccn3C)c3ccccc3)c2)C[C@H](C)O1 ZINC000018233583 556314032 /nfs/dbraw/zinc/31/40/32/556314032.db2.gz UXFZIESTVACBHO-SVMVAKDDSA-N 1 2 468.579 2.737 50 0 JFAALO O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)N1CC[NH+](C[C@@H]2CCCO2)CC1 ZINC000013114311 556318797 /nfs/dbraw/zinc/31/87/97/556318797.db2.gz MSBUTLFNLPZYRF-IBGZPJMESA-N 1 2 470.035 2.842 50 0 JFAALO C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[N@H+](C)C[C@@H]1COc2ccccc2O1 ZINC000013119824 556331883 /nfs/dbraw/zinc/33/18/83/556331883.db2.gz FIWCJILRYLOFEE-IEBWSBKVSA-N 1 2 459.568 2.570 50 0 JFAALO C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[N@@H+](C)C[C@@H]1COc2ccccc2O1 ZINC000013119824 556331888 /nfs/dbraw/zinc/33/18/88/556331888.db2.gz FIWCJILRYLOFEE-IEBWSBKVSA-N 1 2 459.568 2.570 50 0 JFAALO CCCCn1c(N)c(N(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2C)C2CCCC2)c(=O)[nH]c1=O ZINC000013120920 556334845 /nfs/dbraw/zinc/33/48/45/556334845.db2.gz QVFRKWDEYAPKRQ-HNNXBMFYSA-N 1 2 459.616 2.875 50 0 JFAALO CCCCn1c(N)c(N(C(=O)C[N@H+]2CCc3sccc3[C@@H]2C)C2CCCC2)c(=O)[nH]c1=O ZINC000013120920 556334850 /nfs/dbraw/zinc/33/48/50/556334850.db2.gz QVFRKWDEYAPKRQ-HNNXBMFYSA-N 1 2 459.616 2.875 50 0 JFAALO CCOC(=O)C1=C(CN2CC[NH+](Cc3ccccn3)CC2)N(CC)C(=O)N[C@@H]1c1ccccc1 ZINC000028631949 556338155 /nfs/dbraw/zinc/33/81/55/556338155.db2.gz IGXDMGRVLGWGSQ-XMMPIXPASA-N 1 2 463.582 2.803 50 0 JFAALO C[C@H](NC(=O)C[NH+]1CCN(Cc2cc(=O)n3ccccc3n2)CC1)c1cccc2ccccc21 ZINC000029522380 556353048 /nfs/dbraw/zinc/35/30/48/556353048.db2.gz JUIOMQNEVCYGST-FQEVSTJZSA-N 1 2 455.562 2.843 50 0 JFAALO C[C@H](NC(=O)CN1CC[NH+](Cc2cc(=O)n3ccccc3n2)CC1)c1cccc2ccccc21 ZINC000029522380 556353052 /nfs/dbraw/zinc/35/30/52/556353052.db2.gz JUIOMQNEVCYGST-FQEVSTJZSA-N 1 2 455.562 2.843 50 0 JFAALO CS(=O)(=O)N(CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1cccc2ccccc21 ZINC000019572171 556355395 /nfs/dbraw/zinc/35/53/95/556355395.db2.gz TXVOFQLXZVZJDB-UHFFFAOYSA-N 1 2 481.574 2.679 50 0 JFAALO O=S(=O)(c1cccc(C(F)(F)F)c1)N1CC[NH+](C[C@@H](O)COCc2ccccc2)CC1 ZINC000013131554 556357844 /nfs/dbraw/zinc/35/78/44/556357844.db2.gz IPGUCOALZBVRII-LJQANCHMSA-N 1 2 458.502 2.589 50 0 JFAALO CCn1c2ccccc2n(CCC(=O)N2CC[NH+](Cc3cc(OC)ccc3OC)CC2)c1=O ZINC000029985484 556361773 /nfs/dbraw/zinc/36/17/73/556361773.db2.gz ZUTBJMWOFBUOMD-UHFFFAOYSA-N 1 2 452.555 2.575 50 0 JFAALO O=C1C[C@@H](N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1cccc(Br)c1 ZINC000019733003 556363136 /nfs/dbraw/zinc/36/31/36/556363136.db2.gz SFDDMJQUNNIHKP-GOSISDBHSA-N 1 2 472.339 2.628 50 0 JFAALO CC[C@@](C)(CNC(=O)c1cc(NC(=O)c2cc(OC)cc(OC)c2)ccc1O)[NH+]1CCOCC1 ZINC000031923242 556411127 /nfs/dbraw/zinc/41/11/27/556411127.db2.gz SNXAVWBVKLGQIJ-VWLOTQADSA-N 1 2 471.554 2.892 50 0 JFAALO O=C(NCc1ccc(Cn2cncn2)cc1)N1CC[NH+](CCOc2ccccc2Cl)CC1 ZINC000032889778 556523823 /nfs/dbraw/zinc/52/38/23/556523823.db2.gz DIHDAZILLMDTIK-UHFFFAOYSA-N 1 2 454.962 2.886 50 0 JFAALO CCCn1c2nc(-c3csc(-c4ccc(F)cc4)n3)n(CC[NH+]3CCOCC3)c2c(=O)[nH]c1=O ZINC000032891481 556524031 /nfs/dbraw/zinc/52/40/31/556524031.db2.gz BIEAAHGMPUSYLK-UHFFFAOYSA-N 1 2 484.557 2.558 50 0 JFAALO C[N@H+](CC(=O)N(CCC(N)=O)Cc1ccccc1)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O ZINC000032911846 556536583 /nfs/dbraw/zinc/53/65/83/556536583.db2.gz BWNBJACJEBNPBA-SIKLNZKXSA-N 1 2 450.366 2.788 50 0 JFAALO C[N@@H+](CC(=O)N(CCC(N)=O)Cc1ccccc1)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O ZINC000032911846 556536585 /nfs/dbraw/zinc/53/65/85/556536585.db2.gz BWNBJACJEBNPBA-SIKLNZKXSA-N 1 2 450.366 2.788 50 0 JFAALO CC(=O)Nc1nc2ccc(CC(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)cc2s1 ZINC000032959563 556576408 /nfs/dbraw/zinc/57/64/08/556576408.db2.gz QPABBSNKJZGTKE-UHFFFAOYSA-N 1 2 452.536 2.870 50 0 JFAALO Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)ccc1Br ZINC000035681030 563120255 /nfs/dbraw/zinc/12/02/55/563120255.db2.gz SUQSRWFPJYQFOC-UHFFFAOYSA-N 1 2 482.400 2.711 50 0 JFAALO Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)cc(C)c1Cl ZINC000035877328 563121053 /nfs/dbraw/zinc/12/10/53/563121053.db2.gz BZLWEOUZAHROCJ-UHFFFAOYSA-N 1 2 451.976 2.910 50 0 JFAALO Cc1noc(/C=C/[NH+](C)C)c1S(=O)(=O)N1CCC[C@H](C(=O)NCCC2=CCCCC2)C1 ZINC000049693949 563203147 /nfs/dbraw/zinc/20/31/47/563203147.db2.gz KWBUJVRIYSTVPY-QZEGLACASA-N 1 2 450.605 2.923 50 0 JFAALO CCOCCn1c(C[NH+](Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000053184498 563205162 /nfs/dbraw/zinc/20/51/62/563205162.db2.gz JQZRFLBCVGXGAL-UHFFFAOYSA-N 1 2 461.566 2.673 50 0 JFAALO COCCCN1C(=O)c2cccc(N3CC[NH+](Cc4cccn4-c4nccs4)CC3)c2C1=O ZINC000055253493 569591386 /nfs/dbraw/zinc/59/13/86/569591386.db2.gz MWFYLJZCFFNNOL-UHFFFAOYSA-N 1 2 465.579 2.889 50 0 JFAALO COc1ccc(CNC(=O)C(=O)NC[C@H](c2ccco2)[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000056945511 569592721 /nfs/dbraw/zinc/59/27/21/569592721.db2.gz DTIOVYMVBNVNNV-HSZRJFAPSA-N 1 2 480.540 2.723 50 0 JFAALO O=C(NCCc1ccccc1)C(=O)NC[C@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000056945596 569592746 /nfs/dbraw/zinc/59/27/46/569592746.db2.gz APOMGGOWJGBTRW-HSZRJFAPSA-N 1 2 464.541 2.757 50 0 JFAALO Cn1c2nc(N3CC[NH+](Cc4c(F)cccc4Cl)CC3)n(Cc3ccccc3)c2c(=O)[nH]c1=O ZINC000056952602 569593276 /nfs/dbraw/zinc/59/32/76/569593276.db2.gz YXIIIMXFWIVOJR-UHFFFAOYSA-N 1 2 482.947 2.586 50 0 JFAALO Cc1ccccc1Cn1c(N2CC[NH+](Cc3ccc(Cl)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000056952630 569593307 /nfs/dbraw/zinc/59/33/07/569593307.db2.gz YHSHYTCDFHEBPN-UHFFFAOYSA-N 1 2 478.984 2.756 50 0 JFAALO COCCNC(=O)NC(=O)CSc1nnc([C@H](C)[NH+]2CCCCC2)n1-c1ccc(F)cc1 ZINC000008720965 569598309 /nfs/dbraw/zinc/59/83/09/569598309.db2.gz GRYQREAQFGIHAX-HNNXBMFYSA-N 1 2 464.567 2.518 50 0 JFAALO Cn1c2nc(C[NH+]3CCC(Cc4ccccc4)CC3)n(Cc3ccccc3)c2c(=O)n(C)c1=O ZINC000008724513 569599656 /nfs/dbraw/zinc/59/96/56/569599656.db2.gz JQMWDCUPZHIGNV-UHFFFAOYSA-N 1 2 457.578 2.937 50 0 JFAALO COC(=O)C1C(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)=NC(=O)N[C@@H]1c1cccc(OC)c1 ZINC000057414656 569599956 /nfs/dbraw/zinc/59/99/56/569599956.db2.gz MJOWFTMBOGZSFX-JOCHJYFZSA-N 1 2 470.957 2.952 50 0 JFAALO Cn1c2nc(C[N@H+](C)Cc3ccccc3)n(Cc3c(F)cccc3Cl)c2c(=O)n(C)c1=O ZINC000008725382 569600059 /nfs/dbraw/zinc/60/00/59/569600059.db2.gz LWMUHXPRRJCEGV-UHFFFAOYSA-N 1 2 455.921 2.907 50 0 JFAALO Cn1c2nc(C[N@@H+](C)Cc3ccccc3)n(Cc3c(F)cccc3Cl)c2c(=O)n(C)c1=O ZINC000008725382 569600060 /nfs/dbraw/zinc/60/00/60/569600060.db2.gz LWMUHXPRRJCEGV-UHFFFAOYSA-N 1 2 455.921 2.907 50 0 JFAALO COC(=O)C1C(C[NH+]2CCN(c3cccc(C)c3C)CC2)=NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000057414830 569600122 /nfs/dbraw/zinc/60/01/22/569600122.db2.gz KAMGWIIFLBZEAB-DEOSSOPVSA-N 1 2 464.566 2.915 50 0 JFAALO COC(=O)C1C(C[NH+]2CCN(c3cccc(C)c3C)CC2)=NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000057414833 569600125 /nfs/dbraw/zinc/60/01/25/569600125.db2.gz KAMGWIIFLBZEAB-XMMPIXPASA-N 1 2 464.566 2.915 50 0 JFAALO CCOC(=O)C1=C(C[NH+]2CCN(c3cccc(C)c3)CC2)NC(=O)N[C@@H]1c1cccc(OC)c1 ZINC000057414748 569600165 /nfs/dbraw/zinc/60/01/65/569600165.db2.gz SRNMCLPODYUNKY-XMMPIXPASA-N 1 2 464.566 2.997 50 0 JFAALO COC(=O)C1C(C[NH+]2CCN(c3ccc(C)cc3)CC2)=NC(=O)N[C@H]1c1cccc(OC)c1 ZINC000057414695 569600179 /nfs/dbraw/zinc/60/01/79/569600179.db2.gz JBSRMRYJBNYGLX-QHCPKHFHSA-N 1 2 450.539 2.607 50 0 JFAALO CCOC(=O)C1=C(C[NH+]2CCN(c3ccccc3)CC2)NC(=O)N[C@@H]1c1cccc(OC)c1 ZINC000057414744 569600232 /nfs/dbraw/zinc/60/02/32/569600232.db2.gz KRELPKVSWIUDAV-HSZRJFAPSA-N 1 2 450.539 2.689 50 0 JFAALO CCOc1ccc([C@H]2NC(=O)N=C(C[NH+]3CCN(c4ccc(C)cc4)CC3)C2C(=O)OC)cc1 ZINC000057415453 569600922 /nfs/dbraw/zinc/60/09/22/569600922.db2.gz JQLNTVRFSZLYFN-XMMPIXPASA-N 1 2 464.566 2.997 50 0 JFAALO CCOC(=O)C1=C(C[NH+]2CCC(NC(=O)OC(C)(C)C)CC2)NC(=O)N[C@@H]1c1cccs1 ZINC000057416068 569601220 /nfs/dbraw/zinc/60/12/20/569601220.db2.gz NGNYJNGHOJRXJV-GOSISDBHSA-N 1 2 464.588 2.908 50 0 JFAALO O=C([C@H]1CCCN(c2ccc(-n3cc[nH+]c3)nn2)C1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000062022881 569610333 /nfs/dbraw/zinc/61/03/33/569610333.db2.gz UJPOYTRSXBHQHW-KRWDZBQOSA-N 1 2 486.502 2.641 50 0 JFAALO CC(C)(C)OC(=O)NCCNS(=O)(=O)c1cccc(NC(=O)c2ccc(-n3cc[nH+]c3)cc2)c1 ZINC000062577402 569611670 /nfs/dbraw/zinc/61/16/70/569611670.db2.gz NSTWAWMQOKBSKY-UHFFFAOYSA-N 1 2 485.566 2.928 50 0 JFAALO CC[C@H](C(=O)Nc1cc(C)on1)[N@H+]([C@@H](CC)C(=O)Nc1cc(C)on1)[C@@H]1CCc2nnc(C)n2C1 ZINC000062621137 569613491 /nfs/dbraw/zinc/61/34/91/569613491.db2.gz CFZHJZFTJOQTIU-KURKYZTESA-N 1 2 484.561 2.631 50 0 JFAALO CC[C@H](C(=O)Nc1cc(C)on1)[N@@H+]([C@@H](CC)C(=O)Nc1cc(C)on1)[C@@H]1CCc2nnc(C)n2C1 ZINC000062621137 569613492 /nfs/dbraw/zinc/61/34/92/569613492.db2.gz CFZHJZFTJOQTIU-KURKYZTESA-N 1 2 484.561 2.631 50 0 JFAALO CN(C)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCC[NH+]2CCOCC2)cc1 ZINC000062637591 569613909 /nfs/dbraw/zinc/61/39/09/569613909.db2.gz URZPIIVJKVQBJI-UHFFFAOYSA-N 1 2 481.622 2.916 50 0 JFAALO Cn1c2ccccc2nc(SCC(=O)NCC[NH+]2CCN(c3cccc(Cl)c3)CC2)c1=O ZINC000033006652 569614934 /nfs/dbraw/zinc/61/49/34/569614934.db2.gz XOJXFHLVKFRJGK-UHFFFAOYSA-N 1 2 472.014 2.617 50 0 JFAALO C[C@H]1Cc2cc(S(=O)(=O)NCC[NH+]3CCN(c4ccccc4F)CC3)ccc2N1C(=O)C1CC1 ZINC000063552369 569615472 /nfs/dbraw/zinc/61/54/72/569615472.db2.gz HXLIBQDPFVLGFB-SFHVURJKSA-N 1 2 486.613 2.614 50 0 JFAALO Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1C1=C([n+]2ccc(C)cc2)C(=O)N(C[C@@H]2CCCO2)C1=O ZINC000033630814 569629215 /nfs/dbraw/zinc/62/92/15/569629215.db2.gz ASAIFAFFQNLYQO-IBGZPJMESA-O 1 2 463.489 2.537 50 0 JFAALO COCCN(C[C@@H]1C[N@H+](C[C@H](O)COc2ccc(Cl)cc2)CCO1)C(=O)c1ccccc1 ZINC000034671087 569640849 /nfs/dbraw/zinc/64/08/49/569640849.db2.gz ZELYWPKKNXHERK-GMAHTHKFSA-N 1 2 462.974 2.569 50 0 JFAALO COCCN(C[C@@H]1C[N@@H+](C[C@H](O)COc2ccc(Cl)cc2)CCO1)C(=O)c1ccccc1 ZINC000034671087 569640850 /nfs/dbraw/zinc/64/08/50/569640850.db2.gz ZELYWPKKNXHERK-GMAHTHKFSA-N 1 2 462.974 2.569 50 0 JFAALO O=C(c1ccco1)N1CCO[C@H](C[NH+]2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)C1 ZINC000034685985 569645083 /nfs/dbraw/zinc/64/50/83/569645083.db2.gz FRGDKSFVNFUCMI-GOSISDBHSA-N 1 2 451.445 2.597 50 0 JFAALO CCCc1nn2c(c1-c1ccc(C)c(S(=O)(=O)N3CC[NH+](CC)CC3)c1)NC(=O)CCC2=O ZINC000065011127 569648324 /nfs/dbraw/zinc/64/83/24/569648324.db2.gz LOCQTYHABWJILZ-UHFFFAOYSA-N 1 2 473.599 2.510 50 0 JFAALO COc1ccc(CC(=O)N2CCc3[nH+]c(N4CCOCC4)nc(N4CCC(C)CC4)c3C2)cc1 ZINC000034756247 569656541 /nfs/dbraw/zinc/65/65/41/569656541.db2.gz ULNHCZGBFNDMEW-UHFFFAOYSA-N 1 2 465.598 2.686 50 0 JFAALO O=C(Cc1ccccc1F)N1CCc2[nH]nc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)c2C1 ZINC000034797201 569660919 /nfs/dbraw/zinc/66/09/19/569660919.db2.gz AEGNIXBNNJUANR-UHFFFAOYSA-N 1 2 461.541 2.634 50 0 JFAALO COc1ccc(CN2CCn3nc(C(=O)N4CC[NH+](Cc5ccccc5)CC4)cc3C2=O)cc1 ZINC000034811500 569661880 /nfs/dbraw/zinc/66/18/80/569661880.db2.gz QOZWINBFESTBRD-UHFFFAOYSA-N 1 2 459.550 2.506 50 0 JFAALO O=C(c1noc2ccc(S(=O)(=O)N3CC[NH+](Cc4ccccc4)CC3)cc21)N1CCCC1 ZINC000065115169 569665416 /nfs/dbraw/zinc/66/54/16/569665416.db2.gz CIPDZJACMVIDRC-UHFFFAOYSA-N 1 2 454.552 2.570 50 0 JFAALO O=C(c1noc2ccc(S(=O)(=O)N3CC[NH+](Cc4ccccc4)CC3)cc21)N1CCCCC1 ZINC000065115305 569665443 /nfs/dbraw/zinc/66/54/43/569665443.db2.gz IGLREIKAUMQJBE-UHFFFAOYSA-N 1 2 468.579 2.960 50 0 JFAALO CCCNc1cc(N2CCC(CCC(=O)N3CCCN(c4ncccn4)CC3)CC2)nc[nH+]1 ZINC000065274209 569670041 /nfs/dbraw/zinc/67/00/41/569670041.db2.gz OULKUPGBAZEJHI-UHFFFAOYSA-N 1 2 452.607 2.824 50 0 JFAALO CCCNc1cc(N2CCC(CCC(=O)N3CCCN(c4ncccn4)CC3)CC2)[nH+]cn1 ZINC000065274209 569670043 /nfs/dbraw/zinc/67/00/43/569670043.db2.gz OULKUPGBAZEJHI-UHFFFAOYSA-N 1 2 452.607 2.824 50 0 JFAALO C[N@H+](CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)Cc1cccc(C(N)=O)c1 ZINC000065566363 569676020 /nfs/dbraw/zinc/67/60/20/569676020.db2.gz ICCBRWCKWOAUAG-UHFFFAOYSA-N 1 2 450.461 2.711 50 0 JFAALO C[N@@H+](CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)Cc1cccc(C(N)=O)c1 ZINC000065566363 569676021 /nfs/dbraw/zinc/67/60/21/569676021.db2.gz ICCBRWCKWOAUAG-UHFFFAOYSA-N 1 2 450.461 2.711 50 0 JFAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1ccc(OCC)c(OC)c1 ZINC000067286705 569684148 /nfs/dbraw/zinc/68/41/48/569684148.db2.gz YFOINETTYTXGJA-JTSKRJEESA-N 1 2 489.569 2.540 50 0 JFAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1ccc(OCC)c(OC)c1 ZINC000067286705 569684150 /nfs/dbraw/zinc/68/41/50/569684150.db2.gz YFOINETTYTXGJA-JTSKRJEESA-N 1 2 489.569 2.540 50 0 JFAALO CCOC(=O)C1C(C[N@H+]2CCC[C@H](C(=O)OCC)C2)=NC(=O)N[C@H]1c1ccc(OCC)c(OC)c1 ZINC000067286705 569684151 /nfs/dbraw/zinc/68/41/51/569684151.db2.gz YFOINETTYTXGJA-JTSKRJEESA-N 1 2 489.569 2.540 50 0 JFAALO CCOC(=O)C1C(C[N@@H+]2CCC[C@H](C(=O)OCC)C2)=NC(=O)N[C@H]1c1ccc(OCC)c(OC)c1 ZINC000067286705 569684152 /nfs/dbraw/zinc/68/41/52/569684152.db2.gz YFOINETTYTXGJA-JTSKRJEESA-N 1 2 489.569 2.540 50 0 JFAALO CCOC(=O)C1=C(C[N@@H+]2CCc3ccccc3C2)NC(=O)N[C@@H]1c1cc(OC)c(OC)cc1OC ZINC000067287379 569684381 /nfs/dbraw/zinc/68/43/81/569684381.db2.gz LBSGDANMPOFUMN-XMMPIXPASA-N 1 2 481.549 2.942 50 0 JFAALO CCOC(=O)C1=C(C[N@H+]2CCc3ccccc3C2)NC(=O)N[C@@H]1c1cc(OC)c(OC)cc1OC ZINC000067287379 569684382 /nfs/dbraw/zinc/68/43/82/569684382.db2.gz LBSGDANMPOFUMN-XMMPIXPASA-N 1 2 481.549 2.942 50 0 JFAALO CCOC(=O)C1CC[NH+](CC2=NC(=O)N[C@@H](c3ccc(OCC)cc3)C2C(=O)OCC)CC1 ZINC000067287669 569684650 /nfs/dbraw/zinc/68/46/50/569684650.db2.gz WGAGABKCUXQCEW-NRFANRHFSA-N 1 2 459.543 2.532 50 0 JFAALO CCOC(=O)C1=C(C[NH+]2CCC(C(=O)OCC)CC2)NC(=O)N[C@H]1c1ccc(OCC)cc1 ZINC000067287669 569684651 /nfs/dbraw/zinc/68/46/51/569684651.db2.gz WGAGABKCUXQCEW-NRFANRHFSA-N 1 2 459.543 2.532 50 0 JFAALO CCOC(=O)C1=C(C[NH+]2CCN(c3ccc(C)cc3)CC2)NC(=O)N[C@@H]1c1ccccc1OC ZINC000067287630 569684762 /nfs/dbraw/zinc/68/47/62/569684762.db2.gz XQZJRBNPMWNAJR-XMMPIXPASA-N 1 2 464.566 2.997 50 0 JFAALO O=C(c1ccco1)N1CCN(c2c(C(=O)N3CCOCC3)c[nH+]c3ccc(Cl)cc32)CC1 ZINC000067288108 569684799 /nfs/dbraw/zinc/68/47/99/569684799.db2.gz LSIGRSMSFHTSMS-UHFFFAOYSA-N 1 2 454.914 2.916 50 0 JFAALO COc1cc(NC(=O)C[NH+]2CCC3(CC2)N=C(c2ccc(C)c(C)c2)C(=O)N3)cc(OC)c1 ZINC000035430677 569695027 /nfs/dbraw/zinc/69/50/27/569695027.db2.gz BZJCHCRAUKTDLF-UHFFFAOYSA-N 1 2 450.539 2.670 50 0 JFAALO O=C(CCS(=O)(=O)c1ccc2c(c1)CCC2)N1CCC[C@H](C[NH+]2CCN(c3ccccn3)CC2)C1 ZINC000071847902 569698940 /nfs/dbraw/zinc/69/89/40/569698940.db2.gz UPRUYRALTJUOLC-JOCHJYFZSA-N 1 2 496.677 2.795 50 0 JFAALO CCc1ccc(N2C[C@@H](C(=O)NCc3ccccc3OCC[NH+]3CCOCC3)CC2=O)cc1 ZINC000078714261 569706454 /nfs/dbraw/zinc/70/64/54/569706454.db2.gz HAELXGOKJZLUJR-QFIPXVFZSA-N 1 2 451.567 2.629 50 0 JFAALO Cc1cc(C)c(C(=O)N2CCC[C@H](C(=O)NCC[NH+]3CCN(c4ccccc4F)CC3)C2)[nH]1 ZINC000085620511 569711196 /nfs/dbraw/zinc/71/11/96/569711196.db2.gz JGLHLJDJENZRRB-FQEVSTJZSA-N 1 2 455.578 2.561 50 0 JFAALO Cc1cccc(NC(=O)CN2CC[NH+](CC(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCO4)CC2)c1C ZINC000095357415 569722754 /nfs/dbraw/zinc/72/27/54/569722754.db2.gz HQLMNVIDKWVYGK-XMMPIXPASA-N 1 2 492.620 2.994 50 0 JFAALO CCCCCC(=O)N1CCN(c2nc(C[NH+]3CCN(c4ccccc4Cl)CC3)cc(=O)[nH]2)CC1 ZINC000035926393 569729595 /nfs/dbraw/zinc/72/95/95/569729595.db2.gz JBSLQNKLEUUQIZ-UHFFFAOYSA-N 1 2 487.048 2.974 50 0 JFAALO O=C(c1cnn2c1nccc2-c1ccc2c(c1)OCO2)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000035933007 569731565 /nfs/dbraw/zinc/73/15/65/569731565.db2.gz HOVTUUPUDYLWJS-UHFFFAOYSA-N 1 2 485.500 2.812 50 0 JFAALO Cn1nccc1[C@@H](CC(=O)N1CC[NH+](C)CC1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096113902 569733021 /nfs/dbraw/zinc/73/30/21/569733021.db2.gz PAUFGPQXWQNTGF-GOSISDBHSA-N 1 2 488.544 2.901 50 0 biogenic JFAALO CC(=O)N(CC[NH+]1CCOCC1)CC(=O)N1N=C(c2ccc(F)cc2)C[C@H]1c1ccc(F)cc1 ZINC000035947150 569734250 /nfs/dbraw/zinc/73/42/50/569734250.db2.gz FWHDOUSFFQZEPM-DEOSSOPVSA-N 1 2 470.520 2.823 50 0 JFAALO COc1ccc(C2=NN(C(=O)CN(CC[NH+]3CCOCC3)C(C)=O)[C@H](c3ccccc3)C2)c(OC)c1 ZINC000035961881 569737218 /nfs/dbraw/zinc/73/72/18/569737218.db2.gz HAJYMCMXZOBJTO-VWLOTQADSA-N 1 2 494.592 2.562 50 0 JFAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)C3CCC3)CC2)N(C)C(=O)N[C@H]1c1ccccc1OC ZINC000035991915 569744682 /nfs/dbraw/zinc/74/46/82/569744682.db2.gz XQDRFBDQVLRDPY-QHCPKHFHSA-N 1 2 484.597 2.543 50 0 JFAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)C3CCC3)CC2)N(C)C(=O)N[C@H]1c1ccccc1OC ZINC000035991915 569744683 /nfs/dbraw/zinc/74/46/83/569744683.db2.gz XQDRFBDQVLRDPY-QHCPKHFHSA-N 1 2 484.597 2.543 50 0 JFAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)C3CCC3)CC2)N(C)C(=O)N[C@H]1c1cccc(C)c1 ZINC000036003243 569746538 /nfs/dbraw/zinc/74/65/38/569746538.db2.gz JBUDQQVUKKDWEV-QHCPKHFHSA-N 1 2 468.598 2.843 50 0 JFAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)C3CCC3)CC2)N(C)C(=O)N[C@H]1c1cccc(C)c1 ZINC000036003243 569746539 /nfs/dbraw/zinc/74/65/39/569746539.db2.gz JBUDQQVUKKDWEV-QHCPKHFHSA-N 1 2 468.598 2.843 50 0 JFAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)NC(C)C)CC2)N(C)C(=O)N[C@H]1c1cccc(C)c1 ZINC000036003313 569746652 /nfs/dbraw/zinc/74/66/52/569746652.db2.gz WOTXNLICAPWQCD-QFIPXVFZSA-N 1 2 471.602 2.634 50 0 JFAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)NC(C)C)CC2)N(C)C(=O)N[C@H]1c1cccc(C)c1 ZINC000036003313 569746653 /nfs/dbraw/zinc/74/66/53/569746653.db2.gz WOTXNLICAPWQCD-QFIPXVFZSA-N 1 2 471.602 2.634 50 0 JFAALO CCNC(=O)N1CCC[N@H+](CC2=C(C(=O)OCC)[C@@H](c3ccccc3C)NC(=O)N2CC)CC1 ZINC000036013947 569748763 /nfs/dbraw/zinc/74/87/63/569748763.db2.gz XTTWIMHVBNYOQH-JOCHJYFZSA-N 1 2 471.602 2.636 50 0 JFAALO CCNC(=O)N1CCC[N@@H+](CC2=C(C(=O)OCC)[C@@H](c3ccccc3C)NC(=O)N2CC)CC1 ZINC000036013947 569748764 /nfs/dbraw/zinc/74/87/64/569748764.db2.gz XTTWIMHVBNYOQH-JOCHJYFZSA-N 1 2 471.602 2.636 50 0 JFAALO CCNC(=O)N1CCC[N@H+](CC2=C(C(=O)OCC)[C@H](c3ccc(Cl)cc3)NC(=O)N2CC)CC1 ZINC000036014006 569748917 /nfs/dbraw/zinc/74/89/17/569748917.db2.gz FRRILHQQFFWUEN-NRFANRHFSA-N 1 2 492.020 2.981 50 0 JFAALO CCNC(=O)N1CCC[N@@H+](CC2=C(C(=O)OCC)[C@H](c3ccc(Cl)cc3)NC(=O)N2CC)CC1 ZINC000036014006 569748919 /nfs/dbraw/zinc/74/89/19/569748919.db2.gz FRRILHQQFFWUEN-NRFANRHFSA-N 1 2 492.020 2.981 50 0 JFAALO O=C1C[C@@H](N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1cccc(C(F)(F)F)c1 ZINC000100115511 569753169 /nfs/dbraw/zinc/75/31/69/569753169.db2.gz FMZPAZXFLVCNTQ-GOSISDBHSA-N 1 2 461.440 2.884 50 0 JFAALO O=C1C[C@@H](N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1ccc(C(F)(F)F)cc1 ZINC000100148909 569753937 /nfs/dbraw/zinc/75/39/37/569753937.db2.gz XSRPPZMUILUPCX-GOSISDBHSA-N 1 2 461.440 2.884 50 0 JFAALO COc1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCC[N@@H+]2[C@@]32C(=O)Nc3ccc(Cl)cc32)cc(OC)c1OC ZINC000100203973 569755255 /nfs/dbraw/zinc/75/52/55/569755255.db2.gz VVTHMNLMKPXMCH-KHTISZTLSA-N 1 2 497.935 2.797 50 0 JFAALO COc1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCC[N@H+]2[C@@]32C(=O)Nc3ccc(Cl)cc32)cc(OC)c1OC ZINC000100203973 569755256 /nfs/dbraw/zinc/75/52/56/569755256.db2.gz VVTHMNLMKPXMCH-KHTISZTLSA-N 1 2 497.935 2.797 50 0 JFAALO COc1cc(OC)cc(N2C(=O)C[C@@H]([NH+]3CCC(Nc4ccc5c(c4)OCO5)CC3)C2=O)c1 ZINC000100209996 569755446 /nfs/dbraw/zinc/75/54/46/569755446.db2.gz CBQFQKSSSTVESG-HXUWFJFHSA-N 1 2 453.495 2.641 50 0 JFAALO CCOC(=O)c1ccc(N2C(=O)C[C@@H]([NH+]3CCC(Nc4ccc5c(c4)OCO5)CC3)C2=O)cc1 ZINC000100209992 569755517 /nfs/dbraw/zinc/75/55/17/569755517.db2.gz MFMSINOJTQGFLI-HXUWFJFHSA-N 1 2 465.506 2.800 50 0 JFAALO O=C(COc1ccc(Cl)cc1)N1CC[NH+]([C@@H](C(=O)NC[C@@H]2CCCO2)C2CCCC2)CC1 ZINC000036253908 569758622 /nfs/dbraw/zinc/75/86/22/569758622.db2.gz PFESUQWEWUKEDC-JTHBVZDNSA-N 1 2 464.006 2.717 50 0 JFAALO COc1cc2ncn(CCC(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)c(=O)c2cc1OC ZINC000036365642 569772802 /nfs/dbraw/zinc/77/28/02/569772802.db2.gz FCGPYUVKYTXWEC-RMKNXTFCSA-N 1 2 462.550 2.661 50 0 JFAALO COc1ccc(NC(=O)C[NH+]2CCC(C(=O)NCc3nc4ccccc4[nH]3)CC2)c(OC)c1 ZINC000036709265 569780422 /nfs/dbraw/zinc/78/04/22/569780422.db2.gz LBQMBWXLHWVNJM-UHFFFAOYSA-N 1 2 451.527 2.547 50 0 JFAALO CC[NH+]1CCN(C(=O)c2ccc(Cn3ccs/c3=N\C(=O)c3ccc(OC)c(OC)c3)o2)CC1 ZINC000037435466 569789945 /nfs/dbraw/zinc/78/99/45/569789945.db2.gz OXJJPLPPHPTVOG-IZHYLOQSSA-N 1 2 484.578 2.727 50 0 JFAALO CCc1ccc(CNc2nn3c(nc(C[NH+]4CCN(c5ccccc5OC)CC4)cc3=O)[nH]2)cc1 ZINC000101796957 569805148 /nfs/dbraw/zinc/80/51/48/569805148.db2.gz CCHFVTHDOSTRKH-UHFFFAOYSA-N 1 2 473.581 2.923 50 0 JFAALO O=C(CCc1nnc2c3cc(-c4ccc(F)cc4)nn3ccn12)N1CCN(c2cccc[nH+]2)CC1 ZINC000038653927 569805818 /nfs/dbraw/zinc/80/58/18/569805818.db2.gz QLJYLQCERUPRHI-UHFFFAOYSA-N 1 2 470.512 2.860 50 0 JFAALO Cc1nn(-c2ccc(F)cc2F)c(C)c1CC(=O)OCC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000040127269 569816917 /nfs/dbraw/zinc/81/69/17/569816917.db2.gz CIUQNCXHIJOZMZ-UHFFFAOYSA-N 1 2 469.492 2.597 50 0 JFAALO O=C(NCc1ccc(N2CCC(CO)CC2)[nH+]c1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl ZINC000040150210 569819539 /nfs/dbraw/zinc/81/95/39/569819539.db2.gz ZEXMWASXUGDXHX-UHFFFAOYSA-N 1 2 493.029 2.658 50 0 JFAALO Cc1oc(-c2ccccc2)nc1C[N@@H+]1CCC[C@@H](C(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)C1 ZINC000102991147 569830691 /nfs/dbraw/zinc/83/06/91/569830691.db2.gz SIOHWRGJAYAYRZ-LJQANCHMSA-N 1 2 472.549 2.783 50 0 JFAALO Cc1oc(-c2ccccc2)nc1C[N@H+]1CCC[C@@H](C(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)C1 ZINC000102991147 569830692 /nfs/dbraw/zinc/83/06/92/569830692.db2.gz SIOHWRGJAYAYRZ-LJQANCHMSA-N 1 2 472.549 2.783 50 0 JFAALO COC(=O)C1C(C[N@@H+]2CCCN(C(=O)OC(C)(C)C)CC2)=NC(=O)N[C@H]1c1ccc(C)cc1 ZINC000051318429 569851762 /nfs/dbraw/zinc/85/17/62/569851762.db2.gz BBCZYSQFWSYXOP-FQEVSTJZSA-N 1 2 458.559 2.719 50 0 JFAALO COC(=O)C1C(C[N@H+]2CCCN(C(=O)OC(C)(C)C)CC2)=NC(=O)N[C@H]1c1ccc(C)cc1 ZINC000051318429 569851763 /nfs/dbraw/zinc/85/17/63/569851763.db2.gz BBCZYSQFWSYXOP-FQEVSTJZSA-N 1 2 458.559 2.719 50 0 JFAALO O=C(c1ccc(F)cc1)N(CC1CC1)C[C@H]1C[N@H+](C[C@@H](O)COc2ccc(F)cc2)CCO1 ZINC000169679539 569869826 /nfs/dbraw/zinc/86/98/26/569869826.db2.gz KWYSCAYTRONRII-ISKFKSNPSA-N 1 2 460.521 2.958 50 0 JFAALO O=C(c1ccc(F)cc1)N(CC1CC1)C[C@H]1C[N@@H+](C[C@@H](O)COc2ccc(F)cc2)CCO1 ZINC000169679539 569869827 /nfs/dbraw/zinc/86/98/27/569869827.db2.gz KWYSCAYTRONRII-ISKFKSNPSA-N 1 2 460.521 2.958 50 0 JFAALO COCCN(C[C@@H]1C[N@H+](C[C@@H](O)COc2ccc(Cl)cc2)CCO1)C(=O)c1ccccc1 ZINC000169679948 569870101 /nfs/dbraw/zinc/87/01/01/569870101.db2.gz ZELYWPKKNXHERK-GGAORHGYSA-N 1 2 462.974 2.569 50 0 JFAALO COCCN(C[C@@H]1C[N@@H+](C[C@@H](O)COc2ccc(Cl)cc2)CCO1)C(=O)c1ccccc1 ZINC000169679948 569870102 /nfs/dbraw/zinc/87/01/02/569870102.db2.gz ZELYWPKKNXHERK-GGAORHGYSA-N 1 2 462.974 2.569 50 0 JFAALO C[C@@H](C[NH+]1CCOCC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2 ZINC000195665670 569873609 /nfs/dbraw/zinc/87/36/09/569873609.db2.gz YJTIVWXPKFBIPZ-JLUDPXHUSA-N 1 2 453.627 2.767 50 0 JFAALO O=C1Nc2ccc(Br)cc2[C@]12[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000229629740 570040817 /nfs/dbraw/zinc/04/08/17/570040817.db2.gz DFFMFVYYJCWRFH-LVBDUCALSA-N 1 2 466.335 2.876 50 0 JFAALO O=C1Nc2ccc(Br)cc2[C@]12[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000229629740 570040819 /nfs/dbraw/zinc/04/08/19/570040819.db2.gz DFFMFVYYJCWRFH-LVBDUCALSA-N 1 2 466.335 2.876 50 0 JFAALO C[N@H+](CC(=O)N(CCC(N)=O)Cc1ccccc1)[C@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O ZINC000247919305 570071244 /nfs/dbraw/zinc/07/12/44/570071244.db2.gz BWNBJACJEBNPBA-KNQAVFIVSA-N 1 2 450.366 2.788 50 0 JFAALO C[N@@H+](CC(=O)N(CCC(N)=O)Cc1ccccc1)[C@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O ZINC000247919305 570071245 /nfs/dbraw/zinc/07/12/45/570071245.db2.gz BWNBJACJEBNPBA-KNQAVFIVSA-N 1 2 450.366 2.788 50 0 JFAALO C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[N@H+](C)C[C@H]1COc2ccccc2O1 ZINC000248089887 570073692 /nfs/dbraw/zinc/07/36/92/570073692.db2.gz FIWCJILRYLOFEE-MJGOQNOKSA-N 1 2 459.568 2.570 50 0 JFAALO C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[N@@H+](C)C[C@H]1COc2ccccc2O1 ZINC000248089887 570073696 /nfs/dbraw/zinc/07/36/96/570073696.db2.gz FIWCJILRYLOFEE-MJGOQNOKSA-N 1 2 459.568 2.570 50 0 JFAALO COc1c2c(cc3c1[C@@H](c1c(=O)[nH]c(=S)n(-c4ccc(C)cc4)c1O)[N@H+](C)CC3)OCO2 ZINC000001322868 194085059 /nfs/dbraw/zinc/08/50/59/194085059.db2.gz QFJYIXAGLKQZRE-SFHVURJKSA-N 1 2 453.520 2.850 50 0 biogenic JFAALO COc1c2c(cc3c1[C@@H](c1c(=O)[nH]c(=S)n(-c4ccc(C)cc4)c1O)[N@@H+](C)CC3)OCO2 ZINC000001322868 194085063 /nfs/dbraw/zinc/08/50/63/194085063.db2.gz QFJYIXAGLKQZRE-SFHVURJKSA-N 1 2 453.520 2.850 50 0 biogenic JFAALO COC(=O)C1=C(N)Oc2cc(C)n(CCCn3cc[nH+]c3)c(=O)c2[C@@H]1c1ccc(Cl)cc1 ZINC000002332324 194159982 /nfs/dbraw/zinc/15/99/82/194159982.db2.gz OCXSJMOJNLTLHG-SFHVURJKSA-N 1 2 454.914 2.965 50 0 JFAALO C[NH+]1CCN(c2nc3ccccc3nc2NS(=O)(=O)c2ccc(Br)cc2)CC1 ZINC000002479176 194161556 /nfs/dbraw/zinc/16/15/56/194161556.db2.gz ZWCLDLCUHXFFLP-UHFFFAOYSA-N 1 2 462.373 2.945 50 0 JFAALO C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CC[N@@H+](C)C4)cc2)C1 ZINC000003006952 194202088 /nfs/dbraw/zinc/20/20/88/194202088.db2.gz YTNLUWVYOJUYGW-GASCZTMLSA-N 1 2 490.651 2.754 50 0 JFAALO C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CC[N@H+](C)C4)cc2)C1 ZINC000003006952 194202090 /nfs/dbraw/zinc/20/20/90/194202090.db2.gz YTNLUWVYOJUYGW-GASCZTMLSA-N 1 2 490.651 2.754 50 0 JFAALO CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CC[N@@H+](C)C3)cc1 ZINC000003006869 194202138 /nfs/dbraw/zinc/20/21/38/194202138.db2.gz ODJHPTYOEPZXHH-UHFFFAOYSA-N 1 2 465.597 2.805 50 0 JFAALO CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CC[N@H+](C)C3)cc1 ZINC000003006869 194202141 /nfs/dbraw/zinc/20/21/41/194202141.db2.gz ODJHPTYOEPZXHH-UHFFFAOYSA-N 1 2 465.597 2.805 50 0 JFAALO O=C(Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2)c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000003271921 194258605 /nfs/dbraw/zinc/25/86/05/194258605.db2.gz CIJIKTBDEHJXBR-UHFFFAOYSA-N 1 2 498.630 2.975 50 0 JFAALO O=C(Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2)c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000003271921 194258608 /nfs/dbraw/zinc/25/86/08/194258608.db2.gz CIJIKTBDEHJXBR-UHFFFAOYSA-N 1 2 498.630 2.975 50 0 JFAALO COc1cc([C@@H](C2Sc3nc(C)nn3C2=O)[NH+]2CCC3(CC2)OCCO3)cc(OC)c1OC ZINC000004078977 194375387 /nfs/dbraw/zinc/37/53/87/194375387.db2.gz MIEVBZOYXJADIM-KRWDZBQOSA-N 1 2 476.555 2.759 50 0 JFAALO C[C@H](NC(=O)[C@H](C)[N@@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(F)cc1 ZINC000012794695 195134742 /nfs/dbraw/zinc/13/47/42/195134742.db2.gz YCEPPQLCGUDLGB-IRXDYDNUSA-N 1 2 451.539 2.927 50 0 JFAALO C[C@H](NC(=O)[C@H](C)[N@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(F)cc1 ZINC000012794695 195134745 /nfs/dbraw/zinc/13/47/45/195134745.db2.gz YCEPPQLCGUDLGB-IRXDYDNUSA-N 1 2 451.539 2.927 50 0 JFAALO COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@@H]3c1c(=O)[nH]c(=O)n(-c2cc(Cl)ccc2C)c1O ZINC000020611029 195184706 /nfs/dbraw/zinc/18/47/06/195184706.db2.gz ITOLWRUKGSLPKJ-HXUWFJFHSA-N 1 2 452.898 2.918 50 0 biogenic JFAALO Cc1c2ccc(O)cc2oc(=O)c1CCC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020648378 195195426 /nfs/dbraw/zinc/19/54/26/195195426.db2.gz KPELPDRTRNSHJL-UHFFFAOYSA-N 1 2 450.491 2.813 50 0 JFAALO Cc1oc2cc(OCC(=O)N3CC[NH+](CCO)CC3)ccc2c(=O)c1-c1ccc(Cl)cc1 ZINC000020649323 195195666 /nfs/dbraw/zinc/19/56/66/195195666.db2.gz YTOHVWDDUUHEBF-UHFFFAOYSA-N 1 2 456.926 2.937 50 0 JFAALO Cc1ccc(CNC(=O)CNC(=S)N(CCC[NH+]2CCOCC2)Cc2cccs2)cc1 ZINC000020678998 195203456 /nfs/dbraw/zinc/20/34/56/195203456.db2.gz CSLNZQDSFHRPKF-UHFFFAOYSA-N 1 2 460.669 2.772 50 0 JFAALO COc1ccc(NC(=O)CC[NH+]2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)cc1 ZINC000020767442 195222887 /nfs/dbraw/zinc/22/28/87/195222887.db2.gz BRQHRNXSACRNKG-UHFFFAOYSA-N 1 2 467.975 2.692 50 0 JFAALO COc1ccc(Cl)cc1S(=O)(=O)N1CC[NH+](CCC(=O)Nc2ccccc2F)CC1 ZINC000020767448 195222914 /nfs/dbraw/zinc/22/29/14/195222914.db2.gz XMRQZHXOLXRLMT-UHFFFAOYSA-N 1 2 455.939 2.823 50 0 JFAALO COCC[NH+]1CCN(C(=O)c2cnn(-c3nccc(-c4ccccc4F)n3)c2C2CC2)CC1 ZINC000020776655 195224086 /nfs/dbraw/zinc/22/40/86/195224086.db2.gz RTOOUIJPVXCVTN-UHFFFAOYSA-N 1 2 450.518 2.750 50 0 JFAALO C[C@]1(C2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)NC(=O)N(CC[NH+]2CCOCC2)C1=O ZINC000020782959 195224992 /nfs/dbraw/zinc/22/49/92/195224992.db2.gz ZNWATNHAXHIKMU-MUUNZHRXSA-N 1 2 490.604 2.849 50 0 JFAALO Cc1c2c(nn1-c1ccc(Cl)cc1)c(N1CCC[C@@H](C(=O)NCC[NH+]3CCOCC3)C1)nnc2C ZINC000020938693 195254347 /nfs/dbraw/zinc/25/43/47/195254347.db2.gz RCHCOUFJXFHPPS-LJQANCHMSA-N 1 2 498.031 2.751 50 0 JFAALO COc1ccc(C[NH+]2CCN(C(=O)Cn3c(=O)oc4cc(Cl)ccc43)CC2)c(OC)c1OC ZINC000020994117 195262992 /nfs/dbraw/zinc/26/29/92/195262992.db2.gz YVNBZPSRNWLTMA-UHFFFAOYSA-N 1 2 475.929 2.618 50 0 JFAALO O=C(c1cnn(-c2nccc(-c3ccccc3C(F)(F)F)n2)c1C1CC1)N1CC[NH+](CCO)CC1 ZINC000020995423 195264209 /nfs/dbraw/zinc/26/42/09/195264209.db2.gz YEQPLPHBQAHPMR-UHFFFAOYSA-N 1 2 486.498 2.976 50 0 JFAALO COc1ccc(N2C[C@H](C(=O)N3CC[NH+](Cc4cc(=O)oc5ccc(OC)cc45)CC3)CC2=O)cc1 ZINC000021173239 195289456 /nfs/dbraw/zinc/28/94/56/195289456.db2.gz PMVMNKODJHXZRC-LJQANCHMSA-N 1 2 491.544 2.508 50 0 JFAALO CCOc1ccc(C[NH+]2CCN(C(=O)c3cc(C)c(C)c(S(=O)(=O)N(C)C)c3)CC2)cc1 ZINC000021476165 195302515 /nfs/dbraw/zinc/30/25/15/195302515.db2.gz CKYLEKCFAMNEJR-UHFFFAOYSA-N 1 2 459.612 2.910 50 0 JFAALO C[C@H](C(=O)N1CCN(c2cccc[nH+]2)CC1)n1ccc2cc(S(=O)(=O)N3CCCC3)ccc21 ZINC000021530788 195309089 /nfs/dbraw/zinc/30/90/89/195309089.db2.gz MYZOVYXUBZJCAM-LJQANCHMSA-N 1 2 467.595 2.731 50 0 JFAALO CCC(=O)N1c2ccc(S(=O)(=O)NCC[NH+]3CCN(c4ccccc4F)CC3)cc2C[C@H]1C ZINC000058034199 195363429 /nfs/dbraw/zinc/36/34/29/195363429.db2.gz FHKHQJJEFNBPPS-GOSISDBHSA-N 1 2 474.602 2.614 50 0 JFAALO Cc1c(C(=O)NCC[NH+]2CCN(c3ccccc3F)CC2)sc2nc3n(c(=O)c12)CCCC3 ZINC000058138106 195366670 /nfs/dbraw/zinc/36/66/70/195366670.db2.gz DZRSYXFYSZRNTJ-UHFFFAOYSA-N 1 2 469.586 2.794 50 0 JFAALO CN(C)S(=O)(=O)c1ccc(NC(=O)C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000058450210 195379862 /nfs/dbraw/zinc/37/98/62/195379862.db2.gz LAEJLFJTWWOAEA-UHFFFAOYSA-N 1 2 470.517 2.716 50 0 JFAALO O=C(C[NH+]1CCN(c2ccc(O)cc2)CC1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 ZINC000058173836 195371553 /nfs/dbraw/zinc/37/15/53/195371553.db2.gz OOHMLJZQTNGFKY-UHFFFAOYSA-N 1 2 472.611 2.718 50 0 JFAALO COc1ccccc1CNC(=O)CSc1nc2ccccc2c(=O)n1CCC[NH+]1CCOCC1 ZINC000021728384 195320694 /nfs/dbraw/zinc/32/06/94/195320694.db2.gz SMDWMQRZJMKSRJ-UHFFFAOYSA-N 1 2 482.606 2.536 50 0 JFAALO CC[C@H](C)N(C[C@@H]1C[N@H+](C[C@H](O)COCc2ccco2)CCO1)C(=O)c1ccccc1OC ZINC000096281262 130027459 /nfs/dbraw/zinc/02/74/59/130027459.db2.gz BKKPHKKQQKZABK-ONTIZHBOSA-N 1 2 460.571 2.807 50 0 JFAALO CC[C@H](C)N(C[C@@H]1C[N@@H+](C[C@H](O)COCc2ccco2)CCO1)C(=O)c1ccccc1OC ZINC000096281262 130027461 /nfs/dbraw/zinc/02/74/61/130027461.db2.gz BKKPHKKQQKZABK-ONTIZHBOSA-N 1 2 460.571 2.807 50 0 JFAALO CC(C)NC(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(Br)s2)c1 ZINC000033033778 519717157 /nfs/dbraw/zinc/71/71/57/519717157.db2.gz IHTWPLBSZMFYQJ-UHFFFAOYSA-N 1 2 487.445 2.859 50 0 JFAALO CCOC(=O)N1CC[NH+](Cc2ccc(OC[C@@H]3CCCN(C(=O)c4cc(C)nn4C)C3)cc2)CC1 ZINC000014994578 520955142 /nfs/dbraw/zinc/95/51/42/520955142.db2.gz XSQOGKHMOLYIPE-JOCHJYFZSA-N 1 2 483.613 2.934 50 0 JFAALO CCOc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)N2CCCN(c3ccccc3)CC2)cc1 ZINC000012448744 520975552 /nfs/dbraw/zinc/97/55/52/520975552.db2.gz MPNIRCYUUZULRE-XMMPIXPASA-N 1 2 450.583 2.515 50 0 JFAALO CCOc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)N2CCCN(c3ccccc3)CC2)cc1 ZINC000012448744 520975559 /nfs/dbraw/zinc/97/55/59/520975559.db2.gz MPNIRCYUUZULRE-XMMPIXPASA-N 1 2 450.583 2.515 50 0 JFAALO CC[N@H+](CCCNC(=O)Cn1cnc2c3cc(OC)c(OC)cc3[nH]c2c1=O)c1ccccc1 ZINC000035423809 521017404 /nfs/dbraw/zinc/01/74/04/521017404.db2.gz RGFNRWJIKFLXFA-UHFFFAOYSA-N 1 2 463.538 2.928 50 0 JFAALO CC[N@@H+](CCCNC(=O)Cn1cnc2c3cc(OC)c(OC)cc3[nH]c2c1=O)c1ccccc1 ZINC000035423809 521017411 /nfs/dbraw/zinc/01/74/11/521017411.db2.gz RGFNRWJIKFLXFA-UHFFFAOYSA-N 1 2 463.538 2.928 50 0 JFAALO CCCn1c2ccc(S(=O)(=O)N(C)C)cc2nc1CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000022791026 521637223 /nfs/dbraw/zinc/63/72/23/521637223.db2.gz ONHGPKPUZCGWLL-UHFFFAOYSA-N 1 2 499.637 2.743 50 0 JFAALO COC(=O)c1cc(C)nc2c1c(=O)n(Cc1[nH+]cc(C)c(OC)c1C)c(=O)n2-c1cccc(OC)c1 ZINC000046077305 521829195 /nfs/dbraw/zinc/82/91/95/521829195.db2.gz GNULLMZIDKXGTD-UHFFFAOYSA-N 1 2 490.516 2.720 50 0 JFAALO COCCn1c(C)cc(O)c([C@H](c2ccccc2F)[NH+]2CCN(c3ccccn3)CC2)c1=O ZINC000022697703 522065920 /nfs/dbraw/zinc/06/59/20/522065920.db2.gz WQOMXPAYOCMWCX-DEOSSOPVSA-N 1 2 452.530 2.954 50 0 JFAALO CC[C@@H](C)[C@@H]1[NH2+]C2(CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)N(CCCOC)C1=O ZINC000036028164 522332349 /nfs/dbraw/zinc/33/23/49/522332349.db2.gz JKNGSECSRMVHOO-APWZRJJASA-N 1 2 458.024 2.704 50 0 JFAALO COc1ccc(-c2csc(NC(=O)CN3CC[NH+](CC(=O)N4CCCCCC4)CC3)n2)cc1 ZINC000022793945 523167101 /nfs/dbraw/zinc/16/71/01/523167101.db2.gz RSXJZLJAWIWFQU-UHFFFAOYSA-N 1 2 471.627 2.777 50 0 JFAALO COCCCN1C(=O)C[C@](CC(=O)N(C)Cc2c(C)[nH+]c3ccccn32)(c2ccccc2OC)C1=O ZINC000012246422 523286882 /nfs/dbraw/zinc/28/68/82/523286882.db2.gz AOAMYJKZNIAMLS-HHHXNRCGSA-N 1 2 492.576 2.733 50 0 JFAALO CN1C(=O)[C@H]2C[N@@H+](Cc3cnn(-c4cccc(Cl)c4)c3)CCN2C(=O)[C@@H]1Cc1ccccc1 ZINC000014749241 523726384 /nfs/dbraw/zinc/72/63/84/523726384.db2.gz YBYUGSBABOBCGG-XZOQPEGZSA-N 1 2 463.969 2.622 50 0 JFAALO CN1C(=O)[C@H]2C[N@H+](Cc3cnn(-c4cccc(Cl)c4)c3)CCN2C(=O)[C@@H]1Cc1ccccc1 ZINC000014749241 523726392 /nfs/dbraw/zinc/72/63/92/523726392.db2.gz YBYUGSBABOBCGG-XZOQPEGZSA-N 1 2 463.969 2.622 50 0 JFAALO CC[C@H](C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)n1nc(C)n2c3ccoc3cc2c1=O ZINC000020416802 523764143 /nfs/dbraw/zinc/76/41/43/523764143.db2.gz WNRIZHFXGGEEQE-GOSISDBHSA-N 1 2 477.521 2.575 50 0 JFAALO CN(C(=O)CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1ccccc1C(=O)NCc1ccco1 ZINC000022779744 523820028 /nfs/dbraw/zinc/82/00/28/523820028.db2.gz KTRZSXGEKYTIGT-UHFFFAOYSA-N 1 2 490.560 2.719 50 0 JFAALO COCC[NH+]1CCN(C(=O)c2cnn(-c3nccc(-c4cc(OC)ccc4OC)n3)c2C2CC2)CC1 ZINC000014976152 523854494 /nfs/dbraw/zinc/85/44/94/523854494.db2.gz FVWALUBZQPADCS-UHFFFAOYSA-N 1 2 492.580 2.628 50 0 JFAALO C[NH+]1CCN(S(=O)(=O)c2cc(C(=O)NCCc3ccncc3)cc(-c3ccccc3)c2)CC1 ZINC000014533561 523914436 /nfs/dbraw/zinc/91/44/36/523914436.db2.gz BXNZMAPFOMAGGG-UHFFFAOYSA-N 1 2 464.591 2.657 50 0 JFAALO CCc1ccc(NC(=O)C(=O)NCC[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1 ZINC000019817664 523967375 /nfs/dbraw/zinc/96/73/75/523967375.db2.gz MVNKTFDTNNCKRQ-UHFFFAOYSA-N 1 2 473.415 2.884 50 0 JFAALO COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)[C@@H](C)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020501876 524023310 /nfs/dbraw/zinc/02/33/10/524023310.db2.gz ASXAMSWYVHWJQZ-MRXNPFEDSA-N 1 2 494.548 2.837 50 0 JFAALO COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)[C@@H](C)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020478132 524024069 /nfs/dbraw/zinc/02/40/69/524024069.db2.gz FKKTZECZEMVPFB-MRXNPFEDSA-N 1 2 494.548 2.837 50 0 JFAALO COc1ccc(C[NH+]2CCN(Cn3c4ccccc4nc3C[C@@H]3CCS(=O)(=O)C3)CC2)cc1F ZINC000022786337 524032505 /nfs/dbraw/zinc/03/25/05/524032505.db2.gz MELBYKFXHMSSHH-FQEVSTJZSA-N 1 2 486.613 2.937 50 0 JFAALO COc1ccc(OC)c(CN(CC[NH+]2CCOCC2)Cc2nc(C(=O)NCc3ccco3)co2)c1 ZINC000036073623 524821418 /nfs/dbraw/zinc/82/14/18/524821418.db2.gz LQZWUAPVPGYXSK-UHFFFAOYSA-N 1 2 484.553 2.549 50 0 JFAALO COc1ccc(OC)c([C@@H]2CCCN2C(=O)CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1 ZINC000022804218 524892853 /nfs/dbraw/zinc/89/28/53/524892853.db2.gz BKTHSUWZRWOOKR-QFIPXVFZSA-N 1 2 467.566 2.914 50 0 JFAALO COc1ccc(OC)c([C@@H]2CCCN2C(=O)C[NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)c1 ZINC000022804218 524892859 /nfs/dbraw/zinc/89/28/59/524892859.db2.gz BKTHSUWZRWOOKR-QFIPXVFZSA-N 1 2 467.566 2.914 50 0 JFAALO Cc1ccc(NC(=O)N2CC[NH+]([C@H](C(=O)NCCCN3CCCC3=O)C3CCCC3)CC2)cc1 ZINC000036311017 525134496 /nfs/dbraw/zinc/13/44/96/525134496.db2.gz KBCMNUGOPQBZGI-DEOSSOPVSA-N 1 2 469.630 2.832 50 0 JFAALO COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@H]3c1c(=O)[nH]c(=O)n(-c2cccc(C(F)(F)F)c2)c1O ZINC000020519218 525484961 /nfs/dbraw/zinc/48/49/61/525484961.db2.gz DSZYIZIGSGRXKK-IBGZPJMESA-N 1 2 472.423 2.975 50 0 JFAALO Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2)C(=O)N2CC[NH+](C)CC2)cc1 ZINC000022996830 525508813 /nfs/dbraw/zinc/50/88/13/525508813.db2.gz YCKRTYKYMJPYCX-UHFFFAOYSA-N 1 2 464.975 2.645 50 0 JFAALO Cc1c(NC(=O)C[NH+]2CCN(c3nc4ccccc4s3)CC2)c(=O)n(-c2ccccc2)n1C ZINC000036056529 525835312 /nfs/dbraw/zinc/83/53/12/525835312.db2.gz AZYXSGURMVKDOL-UHFFFAOYSA-N 1 2 462.579 2.855 50 0 JFAALO C[C@@H](Sc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1)C(=O)NC12CC3CC(CC(C3)C1)C2 ZINC000012516470 525988579 /nfs/dbraw/zinc/98/85/79/525988579.db2.gz QHGOQHSGKKLNPL-DNBYOKIBSA-N 1 2 478.684 2.583 50 0 JFAALO COc1cccc(C[C@@H](C2CCN(C(=O)[C@H](C)[NH+]3CCOCC3)CC2)N(C)C(=O)c2cccnc2)c1 ZINC000014993709 526072200 /nfs/dbraw/zinc/07/22/00/526072200.db2.gz KHEDTTJUAULCFD-LVXARBLLSA-N 1 2 494.636 2.733 50 0 JFAALO COc1cccc(C[C@H](C2CCN(C(=O)[C@H](C)[NH+]3CCOCC3)CC2)N(C)C(=O)c2cccnc2)c1 ZINC000014993711 526077281 /nfs/dbraw/zinc/07/72/81/526077281.db2.gz KHEDTTJUAULCFD-HFZDXXHNSA-N 1 2 494.636 2.733 50 0 JFAALO O=C(CCCn1c(=O)c2cccn2c2cccnc21)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020512819 526470201 /nfs/dbraw/zinc/47/02/01/526470201.db2.gz HLWPUPWPUOXPKB-UHFFFAOYSA-N 1 2 473.533 2.503 50 0 JFAALO O=C(CCn1c(=O)c2sccc2nc1N1CCCCC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000033308784 526668614 /nfs/dbraw/zinc/66/86/14/526668614.db2.gz WPAVUJDOAZDINF-UHFFFAOYSA-N 1 2 452.584 2.582 50 0 JFAALO O=C(CN1CC[NH+](Cc2ccc3c(c2)CCO3)CC1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000022789259 526774068 /nfs/dbraw/zinc/77/40/68/526774068.db2.gz DRGQJJFTJDFBHJ-UHFFFAOYSA-N 1 2 498.649 2.552 50 0 JFAALO O=C(CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)N1c2ccccc2NC(=O)C12CCCC2 ZINC000022798774 526774573 /nfs/dbraw/zinc/77/45/73/526774573.db2.gz TTXRAAYJWCFTAR-UHFFFAOYSA-N 1 2 462.550 2.831 50 0 JFAALO O=C(CN1CC[NH+](Cc2ccccn2)CC1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl ZINC000021865837 526775891 /nfs/dbraw/zinc/77/58/91/526775891.db2.gz CHDOPINIEVFKGA-UHFFFAOYSA-N 1 2 492.045 2.666 50 0 JFAALO O=C(CSc1nc2ccccc2c(=O)n1CCC[NH+]1CCOCC1)N1CCc2ccccc21 ZINC000021608310 527061185 /nfs/dbraw/zinc/06/11/85/527061185.db2.gz VCYDXVLXDGIKKI-UHFFFAOYSA-N 1 2 464.591 2.800 50 0 JFAALO CC[C@H](c1nnc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1Cc1ccccc1)[NH+](C)C ZINC000002618850 554243406 /nfs/dbraw/zinc/24/34/06/554243406.db2.gz FCYGHPZIGDNQIB-LJQANCHMSA-N 1 2 488.639 2.717 50 0 JFAALO CCN(CC)S(=O)(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)ccc1N1CC[NH+](C)CC1 ZINC000006013489 554499505 /nfs/dbraw/zinc/49/95/05/554499505.db2.gz SLDWNTQVUCEPBN-LJQANCHMSA-N 1 2 458.628 2.960 50 0 JFAALO CCOc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NCCCn2cc[nH+]c2)cc1 ZINC000006467704 554542950 /nfs/dbraw/zinc/54/29/50/554542950.db2.gz ZTQYYQFUBJZJHH-HSZRJFAPSA-N 1 2 468.579 2.604 50 0 JFAALO COc1ccc(OC)c(-n2c(O)c([C@H]3c4c(cc5c(c4OC)OCO5)CC[N@H+]3C)c(=O)[nH]c2=S)c1 ZINC000008837385 554738407 /nfs/dbraw/zinc/73/84/07/554738407.db2.gz ZCGVTLFYNAAWTF-LJQANCHMSA-N 1 2 499.545 2.559 50 0 biogenic JFAALO COc1ccc(OC)c(-n2c(O)c([C@H]3c4c(cc5c(c4OC)OCO5)CC[N@@H+]3C)c(=O)[nH]c2=S)c1 ZINC000008837385 554738408 /nfs/dbraw/zinc/73/84/08/554738408.db2.gz ZCGVTLFYNAAWTF-LJQANCHMSA-N 1 2 499.545 2.559 50 0 biogenic JFAALO CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@@H+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)C1=O ZINC000009155196 554945247 /nfs/dbraw/zinc/94/52/47/554945247.db2.gz WBRQSNGVSXZTQK-IBVKSMDESA-N 1 2 478.549 2.873 50 0 JFAALO CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@H+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)C1=O ZINC000009155196 554945249 /nfs/dbraw/zinc/94/52/49/554945249.db2.gz WBRQSNGVSXZTQK-IBVKSMDESA-N 1 2 478.549 2.873 50 0 JFAALO C[C@@H](Nc1ccc([NH+]2CCCC2)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000009202820 554973236 /nfs/dbraw/zinc/97/32/36/554973236.db2.gz YNGCTJPUIFZKOZ-GOSISDBHSA-N 1 2 458.584 2.747 50 0 JFAALO C[C@@H]1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)OCc4ccccn4)cn1c32 ZINC000009285798 555060094 /nfs/dbraw/zinc/06/00/94/555060094.db2.gz KOXSDLXDBHYENW-OAHLLOKOSA-N 1 2 452.486 2.598 50 0 JFAALO COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@@H]3c1c(=O)[nH]c(=O)n(-c2ccc(Br)cc2)c1O ZINC000009332000 555101408 /nfs/dbraw/zinc/10/14/08/555101408.db2.gz AUPRZUALWJYSNS-LJQANCHMSA-N 1 2 483.322 2.719 50 0 biogenic JFAALO Cc1ccc(OCC[NH+]2CCN(C(=O)CCC(=O)Nc3nnc(CC(C)C)s3)CC2)cc1 ZINC000009350142 555116876 /nfs/dbraw/zinc/11/68/76/555116876.db2.gz KFLFICIWAFVLSI-UHFFFAOYSA-N 1 2 459.616 2.987 50 0 JFAALO Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@@H](c1[nH+]ccn1C)c1ccc(Cl)cc1 ZINC000009367083 555128931 /nfs/dbraw/zinc/12/89/31/555128931.db2.gz DBCWTXGCYHISQQ-OAQYLSRUSA-N 1 2 488.997 2.922 50 0 JFAALO CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C[N@@H+]1CCC[C@H]1c1cccn1C ZINC000009377939 555139643 /nfs/dbraw/zinc/13/96/43/555139643.db2.gz SGKPKYOXWYQQMX-QFIPXVFZSA-N 1 2 490.626 2.609 50 0 JFAALO CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C[N@H+]1CCC[C@H]1c1cccn1C ZINC000009377939 555139647 /nfs/dbraw/zinc/13/96/47/555139647.db2.gz SGKPKYOXWYQQMX-QFIPXVFZSA-N 1 2 490.626 2.609 50 0 JFAALO COc1ccc([C@H](CNC(=O)[C@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)[NH+]2CCCC2)cc1 ZINC000009498204 555282681 /nfs/dbraw/zinc/28/26/81/555282681.db2.gz IBYZOSDPELKETG-YADHBBJMSA-N 1 2 482.606 2.562 50 0 JFAALO C[C@H](NC(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009513187 555303615 /nfs/dbraw/zinc/30/36/15/555303615.db2.gz JNIVXFRYUHNFTL-HNNXBMFYSA-N 1 2 462.539 2.618 50 0 JFAALO COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)nn(C[N@H+]2C[C@H](C)C[C@H](C)C2)c1=S)OC ZINC000009539999 555332447 /nfs/dbraw/zinc/33/24/47/555332447.db2.gz POIYOFHVVFGCTC-CALCHBBNSA-N 1 2 497.687 2.886 50 0 JFAALO COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)nn(C[N@@H+]2C[C@H](C)C[C@H](C)C2)c1=S)OC ZINC000009539999 555332448 /nfs/dbraw/zinc/33/24/48/555332448.db2.gz POIYOFHVVFGCTC-CALCHBBNSA-N 1 2 497.687 2.886 50 0 JFAALO Cc1cccn2c(=O)cc(C[NH+]3CCN(c4cnn(-c5ccccc5)c(=O)c4Cl)CC3)nc12 ZINC000009672065 555393200 /nfs/dbraw/zinc/39/32/00/555393200.db2.gz FVLKNSQNUIYLIY-UHFFFAOYSA-N 1 2 462.941 2.524 50 0 JFAALO O=C1C[C@H]([NH+]2CCN(c3ccccc3)CC2)C(=O)N1c1ccc(I)cc1 ZINC000019832331 555505959 /nfs/dbraw/zinc/50/59/59/555505959.db2.gz YPCPABKZDPONKG-SFHVURJKSA-N 1 2 461.303 2.745 50 0 JFAALO O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000019866076 555521441 /nfs/dbraw/zinc/52/14/41/555521441.db2.gz AEFMNEBWJGCVNR-UHFFFAOYSA-N 1 2 471.579 2.548 50 0 JFAALO CN(C)S(=O)(=O)c1ccc(NC(=O)C[N@@H+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1 ZINC000009821921 555524174 /nfs/dbraw/zinc/52/41/74/555524174.db2.gz RMPOGPFPUXYJDU-FQEVSTJZSA-N 1 2 459.568 2.874 50 0 JFAALO CN(C)S(=O)(=O)c1ccc(NC(=O)C[N@H+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1 ZINC000009821921 555524177 /nfs/dbraw/zinc/52/41/77/555524177.db2.gz RMPOGPFPUXYJDU-FQEVSTJZSA-N 1 2 459.568 2.874 50 0 JFAALO O=C(NCC[NH+]1CCOCC1)/C(=C\c1ccc(Br)cc1)NC(=O)c1cccs1 ZINC000019884277 555528504 /nfs/dbraw/zinc/52/85/04/555528504.db2.gz DMNFHAIZULRLCI-SAPNQHFASA-N 1 2 464.385 2.730 50 0 JFAALO COc1ccccc1[C@@H]1C[C@@H](C(F)(F)F)n2ncc(C(=O)NCC[NH+]3CCOCC3)c2N1 ZINC000019894427 555532301 /nfs/dbraw/zinc/53/23/01/555532301.db2.gz IPWIZRMRZOTCKV-WMZOPIPTSA-N 1 2 453.465 2.614 50 0 JFAALO Cc1ccc(CSC[C@@H]2Nc3ccc(C(=O)NCC[NH+]4CCOCC4)cc3NC2=O)cc1 ZINC000019925638 555540842 /nfs/dbraw/zinc/54/08/42/555540842.db2.gz ILQHMCUXKHIXFX-QFIPXVFZSA-N 1 2 454.596 2.723 50 0 JFAALO COc1ccc(C)cc1N(CC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)S(C)(=O)=O ZINC000019938207 555555707 /nfs/dbraw/zinc/55/57/07/555555707.db2.gz IDJFPJDABWGQAK-JXMROGBWSA-N 1 2 457.596 2.627 50 0 JFAALO O=C(COc1ccc2nc3n(c(=O)c2c1)CCCCC3)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000013690303 555584159 /nfs/dbraw/zinc/58/41/59/555584159.db2.gz IRXBXHMDOAALQX-UHFFFAOYSA-N 1 2 490.560 2.575 50 0 JFAALO CCOC(=O)N1CCN(C(=O)c2sc3ncnc(N4CCN(c5cccc[nH+]5)CC4)c3c2C)CC1 ZINC000010013240 555594327 /nfs/dbraw/zinc/59/43/27/555594327.db2.gz QVNQQBJMFSOWTP-UHFFFAOYSA-N 1 2 495.609 2.636 50 0 JFAALO COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=S)N2CCC[NH+]2CCOCC2)cc1 ZINC000020077030 555628794 /nfs/dbraw/zinc/62/87/94/555628794.db2.gz WPGFJCSETUDPFU-QFIPXVFZSA-N 1 2 482.606 2.748 50 0 JFAALO O=C(C[C@H]1NC(=O)c2ccccc21)N1CCC2(C[C@H]2C(=O)N2CC[NH+](Cc3cccs3)CC2)CC1 ZINC000020149520 555665142 /nfs/dbraw/zinc/66/51/42/555665142.db2.gz OVIIYDMTQOUANJ-XZOQPEGZSA-N 1 2 492.645 2.896 50 0 JFAALO O=C(C[NH+]1CCC(C(=O)Nc2ccccc2)CC1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 ZINC000014017728 555671508 /nfs/dbraw/zinc/67/15/08/555671508.db2.gz REHXXPPFATUVDM-QHCPKHFHSA-N 1 2 469.607 2.553 50 0 JFAALO CCOc1ccc2oc(=O)cc(C[NH+]3CCN(CC(=O)Nc4ccc5c(c4)OCCO5)CC3)c2c1 ZINC000020177527 555683119 /nfs/dbraw/zinc/68/31/19/555683119.db2.gz GHCDTBMOEVYUSR-UHFFFAOYSA-N 1 2 479.533 2.719 50 0 JFAALO Cn1cc[nH+]c1[C@H](NC(=O)CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)c1ccc(F)cc1 ZINC000010656525 555730722 /nfs/dbraw/zinc/73/07/22/555730722.db2.gz GJDPBHXOGSVXPH-JOCHJYFZSA-N 1 2 471.496 2.820 50 0 JFAALO C[C@H](NC(=O)C(=O)NCc1ccccn1)[C@H](c1cccs1)[NH+]1CCN(c2ccccc2F)CC1 ZINC000020288803 555758681 /nfs/dbraw/zinc/75/86/81/555758681.db2.gz BXZNCFYQWVEDSH-FDDCHVKYSA-N 1 2 481.597 2.967 50 0 JFAALO Cc1cc(=O)c(C(=O)NCc2ccc(N3CCOCC3)[nH+]c2)nn1-c1cccc(C(F)(F)F)c1 ZINC000011153204 555764027 /nfs/dbraw/zinc/76/40/27/555764027.db2.gz HLRZVQWOMMLEQS-UHFFFAOYSA-N 1 2 473.455 2.721 50 0 JFAALO COC(=O)c1ccc([C@@H]2c3c(oc4cc(OC)ccc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020308326 555764099 /nfs/dbraw/zinc/76/40/99/555764099.db2.gz QEWVWPGJKBWBCS-HSZRJFAPSA-N 1 2 492.528 2.856 50 0 JFAALO Cc1ccc2oc(=O)c3cnn(CC(=O)N4CC[NH+](Cc5ccc6c(c5)OCO6)CC4)c3c2c1 ZINC000020321799 555770703 /nfs/dbraw/zinc/77/07/03/555770703.db2.gz JVYSMHNVMCFDJD-UHFFFAOYSA-N 1 2 460.490 2.524 50 0 JFAALO C[C@H](c1nnc(SCC(=O)N[C@@]2(C)CCS(=O)(=O)C2)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000011415972 555779064 /nfs/dbraw/zinc/77/90/64/555779064.db2.gz NMOUMXCFQGUDDN-ZHRRBRCNSA-N 1 2 495.646 2.739 50 0 JFAALO O=C(NCc1ccc(C[NH+]2CCOCC2)o1)[C@@H](Cc1ccccc1)N1Cc2ccccc2C1=O ZINC000020531275 555798850 /nfs/dbraw/zinc/79/88/50/555798850.db2.gz RVVVXLBIDQGFBF-RUZDIDTESA-N 1 2 459.546 2.995 50 0 JFAALO COc1ccc(S(=O)(=O)N(C)c2ccnc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)c2)cc1 ZINC000020532785 555803541 /nfs/dbraw/zinc/80/35/41/555803541.db2.gz FWCCPGUMUYSGBV-UHFFFAOYSA-N 1 2 480.590 2.873 50 0 JFAALO Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)NCCCn3cc[nH+]c3)c12 ZINC000011696215 555803934 /nfs/dbraw/zinc/80/39/34/555803934.db2.gz CBPMAFVLQSRJTF-MRXNPFEDSA-N 1 2 484.607 2.844 50 0 JFAALO CCOC(=O)C1C(C[NH+]2CCN(c3ccccc3OC)CC2)=NC(=O)N[C@H]1c1ccc(C)cc1 ZINC000020560288 555810887 /nfs/dbraw/zinc/81/08/87/555810887.db2.gz LUAZEQAAFXBIFL-DEOSSOPVSA-N 1 2 464.566 2.997 50 0 JFAALO O=C(CCn1ccc2cc(S(=O)(=O)N3CCCCC3)ccc21)N1CCN(c2cccc[nH+]2)CC1 ZINC000020562853 555814461 /nfs/dbraw/zinc/81/44/61/555814461.db2.gz CTUADOXJLKRNAE-UHFFFAOYSA-N 1 2 481.622 2.950 50 0 JFAALO Cc1noc(C)c1CO[C@@H]1CN(CC(C)C)C(=O)C[N@@H+](Cc2cccn2-c2ncccn2)C1 ZINC000014542096 555832620 /nfs/dbraw/zinc/83/26/20/555832620.db2.gz GFPUOZITACGOCZ-NRFANRHFSA-N 1 2 452.559 2.758 50 0 JFAALO Cc1noc(C)c1CO[C@@H]1CN(CC(C)C)C(=O)C[N@H+](Cc2cccn2-c2ncccn2)C1 ZINC000014542096 555832621 /nfs/dbraw/zinc/83/26/21/555832621.db2.gz GFPUOZITACGOCZ-NRFANRHFSA-N 1 2 452.559 2.758 50 0 JFAALO O=C(C(=O)N1CCC2(C[C@@H]2C(=O)N2CC[NH+](Cc3cccs3)CC2)CC1)c1ccccc1 ZINC000014981652 555841960 /nfs/dbraw/zinc/84/19/60/555841960.db2.gz WCLQPTLGODSACX-OAQYLSRUSA-N 1 2 451.592 2.904 50 0 JFAALO Cn1c(CCNC(=O)[C@@H](c2ccccc2)C2CCCC2)nnc1SCC[NH+]1CCOCC1 ZINC000014994684 555842651 /nfs/dbraw/zinc/84/26/51/555842651.db2.gz HXYPKTLJIGLZDS-QFIPXVFZSA-N 1 2 457.644 2.872 50 0 JFAALO O=C(NCCc1nnc2n1CC[N@@H+](Cc1cc3c(cc1Cl)OCO3)CC2)C1CCCCC1 ZINC000015002780 555847979 /nfs/dbraw/zinc/84/79/79/555847979.db2.gz XUHRSTIBMLNTFB-UHFFFAOYSA-N 1 2 459.978 2.958 50 0 JFAALO O=C(NCCc1nnc2n1CC[N@H+](Cc1cc3c(cc1Cl)OCO3)CC2)C1CCCCC1 ZINC000015002780 555847980 /nfs/dbraw/zinc/84/79/80/555847980.db2.gz XUHRSTIBMLNTFB-UHFFFAOYSA-N 1 2 459.978 2.958 50 0 JFAALO Cc1ccc(OCc2c(C(=O)N3C[C@@H](C)O[C@@H](C)C3)c(=O)cc(C)n2CC[NH+]2CCOCC2)cc1 ZINC000015008702 555853097 /nfs/dbraw/zinc/85/30/97/555853097.db2.gz FJIINNBJXLJOIK-SZPZYZBQSA-N 1 2 483.609 2.626 50 0 JFAALO CCOC(=O)C1=C(CN2CC[NH+](Cc3cnn(CC)c3)CC2)N(CC)C(=O)N[C@@H]1c1ccccc1 ZINC000022031769 555864926 /nfs/dbraw/zinc/86/49/26/555864926.db2.gz HMKFGBCFBCTBEZ-XMMPIXPASA-N 1 2 480.613 2.624 50 0 JFAALO COc1ccc(C[NH+]2CCN(C(=O)c3ccc(S(=O)(=O)NCc4ccco4)cc3)CC2)cc1 ZINC000022087497 555872574 /nfs/dbraw/zinc/87/25/74/555872574.db2.gz SIZAUBJKWRHEHS-UHFFFAOYSA-N 1 2 469.563 2.725 50 0 JFAALO Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CC[NH+](Cc4ccccc4F)CC3)CC2)cc1 ZINC000022091632 555873294 /nfs/dbraw/zinc/87/32/94/555873294.db2.gz IHIWWNTWFLOIMT-UHFFFAOYSA-N 1 2 459.587 2.879 50 0 JFAALO O=C(N[C@H]1CCCN1S(=O)(=O)c1ccccc1F)N1CC[NH+](Cc2ccccc2F)CC1 ZINC000022096341 555873878 /nfs/dbraw/zinc/87/38/78/555873878.db2.gz JAJJLLYXILSGFH-OAQYLSRUSA-N 1 2 464.538 2.603 50 0 JFAALO CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)NCCn2c(C)[nH+]c3ccccc32)c1 ZINC000015136060 555880113 /nfs/dbraw/zinc/88/01/13/555880113.db2.gz PNCZNBHJFKKOQV-UHFFFAOYSA-N 1 2 499.637 2.642 50 0 JFAALO O=C(CCNC(=O)c1ccc(Br)cc1)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000015177588 555882167 /nfs/dbraw/zinc/88/21/67/555882167.db2.gz CSCNXIJCFIEFKC-UHFFFAOYSA-N 1 2 472.383 2.848 50 0 JFAALO CC(C)(C)NC(=O)C[NH+]1CCN(CC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)CC1 ZINC000022239899 555895227 /nfs/dbraw/zinc/89/52/27/555895227.db2.gz ZRBMQFUKTDHZJD-QFIPXVFZSA-N 1 2 450.583 2.686 50 0 JFAALO CCCCNC(=O)c1ccc(-n2nnnc2[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)cc1 ZINC000015414716 555906059 /nfs/dbraw/zinc/90/60/59/555906059.db2.gz YUVABAODTQAQAP-FQEVSTJZSA-N 1 2 464.526 2.507 50 0 biogenic JFAALO CCCCNC(=O)c1ccc(-n2nnnc2[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)cc1 ZINC000015414716 555906062 /nfs/dbraw/zinc/90/60/62/555906062.db2.gz YUVABAODTQAQAP-FQEVSTJZSA-N 1 2 464.526 2.507 50 0 biogenic JFAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)N4CCCCC4)cc1)[N@H+](C)CC3)OCO2 ZINC000015414692 555906235 /nfs/dbraw/zinc/90/62/35/555906235.db2.gz QBUDDAIDUGOHRD-NRFANRHFSA-N 1 2 476.537 2.603 50 0 biogenic JFAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)N4CCCCC4)cc1)[N@@H+](C)CC3)OCO2 ZINC000015414692 555906236 /nfs/dbraw/zinc/90/62/36/555906236.db2.gz QBUDDAIDUGOHRD-NRFANRHFSA-N 1 2 476.537 2.603 50 0 biogenic JFAALO CCCCNC(=O)c1ccccc1-n1nnnc1[C@H]1c2c(cc3c(c2OC)OCO3)CC[N@H+]1C ZINC000015415068 555906889 /nfs/dbraw/zinc/90/68/89/555906889.db2.gz WBZQXXRKPSLXSP-HXUWFJFHSA-N 1 2 464.526 2.507 50 0 biogenic JFAALO CCCCNC(=O)c1ccccc1-n1nnnc1[C@H]1c2c(cc3c(c2OC)OCO3)CC[N@@H+]1C ZINC000015415068 555906890 /nfs/dbraw/zinc/90/68/90/555906890.db2.gz WBZQXXRKPSLXSP-HXUWFJFHSA-N 1 2 464.526 2.507 50 0 biogenic JFAALO CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000012163169 555931661 /nfs/dbraw/zinc/93/16/61/555931661.db2.gz FKKSUINTLNDUHL-UHFFFAOYSA-N 1 2 481.018 2.551 50 0 JFAALO O=C(CSc1nc(=O)n(CC[NH+]2CCOCC2)c2c1CCC2)Nc1ccc(OC(F)(F)F)cc1 ZINC000022908904 555965905 /nfs/dbraw/zinc/96/59/05/555965905.db2.gz WPJGUGBWWZYIOB-UHFFFAOYSA-N 1 2 498.527 2.694 50 0 JFAALO Cc1cc(C)c(NC(=O)CSc2nc(=O)n(CC[NH+]3CCOCC3)c3c2CCC3)c(C)c1 ZINC000022908910 555966015 /nfs/dbraw/zinc/96/60/15/555966015.db2.gz SZWWIWXVLMBQRG-UHFFFAOYSA-N 1 2 456.612 2.720 50 0 JFAALO CCOc1ccccc1NC(=O)CSc1nc(=O)n(CC[NH+]2CCOCC2)c2c1CCCC2 ZINC000022909101 555966342 /nfs/dbraw/zinc/96/63/42/555966342.db2.gz KREUIKBEGWJJTK-UHFFFAOYSA-N 1 2 472.611 2.584 50 0 JFAALO C[C@H]1CC(=O)Nc2cc(S(=O)(=O)NCC[NH+]3CCN(c4ccccc4F)CC3)ccc2S1 ZINC000015730576 555972710 /nfs/dbraw/zinc/97/27/10/555972710.db2.gz SJNHVVFEUXXWEL-INIZCTEOSA-N 1 2 478.615 2.749 50 0 JFAALO COc1ccc(C)cc1NC(=O)[C@@H](c1ccccc1)N1CC[NH+](CC(=O)N2CCCC2)CC1 ZINC000022918890 555972819 /nfs/dbraw/zinc/97/28/19/555972819.db2.gz GITOHFSWZVUPCV-RUZDIDTESA-N 1 2 450.583 2.923 50 0 JFAALO C[C@@H]1CSc2ccc(S(=O)(=O)N(CCC[NH+]3CCOCC3)Cc3ccco3)cc2NC1=O ZINC000015731132 555974011 /nfs/dbraw/zinc/97/40/11/555974011.db2.gz RZLCVOXAMQLBRF-QGZVFWFLSA-N 1 2 479.624 2.873 50 0 JFAALO O=C(CN1CC[NH+](CC(=O)N2CCCCCC2)CC1)N[C@@H](c1cccs1)c1ccccc1 ZINC000022920274 555974149 /nfs/dbraw/zinc/97/41/49/555974149.db2.gz LMNVIMGKSNSLLR-RUZDIDTESA-N 1 2 454.640 2.974 50 0 JFAALO COCCCNC(=O)C[NH+]1CCN(Cn2nc(Nc3cccc(C)c3C)sc2=S)CC1 ZINC000022924622 555976985 /nfs/dbraw/zinc/97/69/85/555976985.db2.gz SIEVLVDJIDAMJE-UHFFFAOYSA-N 1 2 464.661 2.762 50 0 JFAALO C[C@H]1C[C@H](C)CN(C(=O)C[NH+]2CCN(CC(=O)Nc3ccccc3Br)CC2)C1 ZINC000022932957 555985583 /nfs/dbraw/zinc/98/55/83/555985583.db2.gz SDMYYHAZKAPTOY-IRXDYDNUSA-N 1 2 451.409 2.510 50 0 JFAALO O=C(CSc1nc2ccccc2c(=O)n1CCC[NH+]1CCOCC1)NCCCc1ccccc1 ZINC000012538842 556012142 /nfs/dbraw/zinc/01/21/42/556012142.db2.gz UKOKPVMPBWKFRT-UHFFFAOYSA-N 1 2 480.634 2.960 50 0 JFAALO COc1cc(=O)n2c(c1C(=O)N[C@H](C)c1ccco1)CC[N@@H+](Cc1nc3ccccc3n1C)CC2 ZINC000023129157 556018411 /nfs/dbraw/zinc/01/84/11/556018411.db2.gz DYSMZDBTLHBNAD-QGZVFWFLSA-N 1 2 475.549 2.886 50 0 JFAALO COc1cc(=O)n2c(c1C(=O)N[C@H](C)c1ccco1)CC[N@H+](Cc1nc3ccccc3n1C)CC2 ZINC000023129157 556018414 /nfs/dbraw/zinc/01/84/14/556018414.db2.gz DYSMZDBTLHBNAD-QGZVFWFLSA-N 1 2 475.549 2.886 50 0 JFAALO CN(C)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)N2CC[NH+](Cc3cccs3)CC2)c1 ZINC000012543335 556019078 /nfs/dbraw/zinc/01/90/78/556019078.db2.gz KOOGXKLEPFIIKA-UHFFFAOYSA-N 1 2 476.668 2.947 50 0 JFAALO Cn1cc[nH+]c1[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1ccccc1 ZINC000012547765 556024684 /nfs/dbraw/zinc/02/46/84/556024684.db2.gz NMNFTKRBWPEUGE-GHTZIAJQSA-N 1 2 456.543 2.866 50 0 JFAALO Cn1cc[nH+]c1[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1ccccc1 ZINC000012547764 556024689 /nfs/dbraw/zinc/02/46/89/556024689.db2.gz NMNFTKRBWPEUGE-RXVVDRJESA-N 1 2 456.543 2.866 50 0 JFAALO O=S(=O)(c1cccc(CN2CC[NH+](Cc3nc4ccccc4s3)CC2)c1)N1CCOCC1 ZINC000023257424 556036003 /nfs/dbraw/zinc/03/60/03/556036003.db2.gz WKQIGHOLVOWRHJ-UHFFFAOYSA-N 1 2 472.636 2.635 50 0 JFAALO Cc1cc(NC(=O)CSc2ccc(S(=O)(=O)N3CC[NH+](Cc4ccccc4)CC3)cn2)no1 ZINC000023329502 556042367 /nfs/dbraw/zinc/04/23/67/556042367.db2.gz OJEOXPXYOWAUSS-UHFFFAOYSA-N 1 2 487.607 2.615 50 0 JFAALO CCOC(=O)C1C(C[N@H+](C)Cc2ccccc2N2CCOCC2)=NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000012557918 556046507 /nfs/dbraw/zinc/04/65/07/556046507.db2.gz GXLYXDKPVUQXGE-RUZDIDTESA-N 1 2 494.592 2.835 50 0 JFAALO CCOC(=O)C1C(C[N@@H+](C)Cc2ccccc2N2CCOCC2)=NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000012557918 556046509 /nfs/dbraw/zinc/04/65/09/556046509.db2.gz GXLYXDKPVUQXGE-RUZDIDTESA-N 1 2 494.592 2.835 50 0 JFAALO CCOC(=O)C1=C(C[N@H+](C)Cc2ccccc2N2CCOCC2)NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000012557918 556046511 /nfs/dbraw/zinc/04/65/11/556046511.db2.gz GXLYXDKPVUQXGE-RUZDIDTESA-N 1 2 494.592 2.835 50 0 JFAALO CCOC(=O)C1=C(C[N@@H+](C)Cc2ccccc2N2CCOCC2)NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000012557918 556046513 /nfs/dbraw/zinc/04/65/13/556046513.db2.gz GXLYXDKPVUQXGE-RUZDIDTESA-N 1 2 494.592 2.835 50 0 JFAALO COc1ccc([C@@H](NC(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)c2[nH+]ccn2C)cc1 ZINC000012559102 556049233 /nfs/dbraw/zinc/04/92/33/556049233.db2.gz DZBJAJADXQWMPT-JOCHJYFZSA-N 1 2 486.569 2.874 50 0 JFAALO Cn1cc[nH+]c1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)c1ccccc1 ZINC000012574495 556074646 /nfs/dbraw/zinc/07/46/46/556074646.db2.gz WWBDSUJYGAOJJV-OAQYLSRUSA-N 1 2 456.543 2.866 50 0 JFAALO C[C@@]1(c2ccc(F)cc2)NC(=O)N(C[NH+]2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)C1=O ZINC000023845580 556091371 /nfs/dbraw/zinc/09/13/71/556091371.db2.gz SVJMMMJSWSNJIZ-DEOSSOPVSA-N 1 2 468.485 2.630 50 0 JFAALO O=C(C[C@@H]1C(=O)N(Cc2ccccc2)C(=S)N1CC[NH+]1CCOCC1)Nc1ccc(Cl)cc1 ZINC000012628411 556093063 /nfs/dbraw/zinc/09/30/63/556093063.db2.gz MNVYFFIZMCQISI-OAQYLSRUSA-N 1 2 487.025 2.999 50 0 JFAALO O=C(c1cc(S(=O)(=O)N2CCCC2)ccc1Cl)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000023865326 556093827 /nfs/dbraw/zinc/09/38/27/556093827.db2.gz PAROHOZHKFPGTQ-UHFFFAOYSA-N 1 2 478.014 2.961 50 0 JFAALO Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCc1ccccc1C[NH+]1CCOCC1 ZINC000023866859 556095188 /nfs/dbraw/zinc/09/51/88/556095188.db2.gz GOIFZMFTGCJYET-UHFFFAOYSA-N 1 2 457.596 2.542 50 0 JFAALO CCCn1c2nc(-c3cccc(Cl)c3Cl)n(CC[NH+]3CCOCC3)c2c(=O)[nH]c1=O ZINC000023873306 556097258 /nfs/dbraw/zinc/09/72/58/556097258.db2.gz HMYNMUFIOIGTOT-UHFFFAOYSA-N 1 2 452.342 2.602 50 0 JFAALO O=C(c1ccc(S(=O)(=O)NCc2ccco2)cc1)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000012692219 556102427 /nfs/dbraw/zinc/10/24/27/556102427.db2.gz FHYZFTTUHZIUNQ-UHFFFAOYSA-N 1 2 469.563 2.595 50 0 JFAALO O=C(c1cccc(S(=O)(=O)NCc2ccco2)c1)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000023936690 556103028 /nfs/dbraw/zinc/10/30/28/556103028.db2.gz VKBOEGKWJNWSBS-UHFFFAOYSA-N 1 2 481.574 2.651 50 0 JFAALO O=C1Nc2ccc(Br)cc2[C@]12[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000015996776 556103234 /nfs/dbraw/zinc/10/32/34/556103234.db2.gz DFFMFVYYJCWRFH-YWNPBTLJSA-N 1 2 466.335 2.876 50 0 JFAALO O=C1Nc2ccc(Br)cc2[C@]12[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000015996776 556103238 /nfs/dbraw/zinc/10/32/38/556103238.db2.gz DFFMFVYYJCWRFH-YWNPBTLJSA-N 1 2 466.335 2.876 50 0 JFAALO CN(C)S(=O)(=O)c1cccc(NC(=S)N(CCC[NH+]2CCOCC2)Cc2cccs2)c1 ZINC000023994825 556115153 /nfs/dbraw/zinc/11/51/53/556115153.db2.gz JLOQBDLACANNQO-UHFFFAOYSA-N 1 2 482.697 2.920 50 0 JFAALO COc1ccc(-n2ncc(C(=O)N3CC[NH+](Cc4cccs4)CC3)c2C(F)(F)F)nn1 ZINC000024050272 556118052 /nfs/dbraw/zinc/11/80/52/556118052.db2.gz OZYNFCZIFNJMLX-UHFFFAOYSA-N 1 2 452.462 2.709 50 0 JFAALO COCC[NH+]1CCN(C(=O)c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)CC1 ZINC000024527942 556134346 /nfs/dbraw/zinc/13/43/46/556134346.db2.gz RYWJWOIXEVUZSH-UHFFFAOYSA-N 1 2 471.501 2.910 50 0 JFAALO Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@@H](c3ccccc3)[NH+]3CCOCC3)CC2)cc1 ZINC000024759804 556151296 /nfs/dbraw/zinc/15/12/96/556151296.db2.gz ZVNWNLLXQWVORF-DEOSSOPVSA-N 1 2 471.623 2.585 50 0 JFAALO COC(=O)c1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000016742475 556156872 /nfs/dbraw/zinc/15/68/72/556156872.db2.gz YGEVNKCXZZPLGJ-QFIPXVFZSA-N 1 2 480.492 2.986 50 0 JFAALO Cc1ccc(NC(=O)[C@@H](C)[N@H+](C)Cc2cnn(-c3ccccc3)c2)cc1S(=O)(=O)N1CCOCC1 ZINC000012983781 556177086 /nfs/dbraw/zinc/17/70/86/556177086.db2.gz YCXAHPMGGNRQBY-HXUWFJFHSA-N 1 2 497.621 2.661 50 0 JFAALO Cc1ccc(NC(=O)[C@@H](C)[N@@H+](C)Cc2cnn(-c3ccccc3)c2)cc1S(=O)(=O)N1CCOCC1 ZINC000012983781 556177088 /nfs/dbraw/zinc/17/70/88/556177088.db2.gz YCXAHPMGGNRQBY-HXUWFJFHSA-N 1 2 497.621 2.661 50 0 JFAALO COc1ccc(NC(=O)Cn2cc(OC)c(=O)cc2C[NH+]2CCN(c3ccccc3)CC2)c(OC)c1 ZINC000016944738 556182534 /nfs/dbraw/zinc/18/25/34/556182534.db2.gz GJQXWAMUGBTNPU-UHFFFAOYSA-N 1 2 492.576 2.835 50 0 JFAALO CCOC(=O)C1=C(C[NH+]2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)NC(=O)N[C@@H]1c1ccco1 ZINC000025151975 556192733 /nfs/dbraw/zinc/19/27/33/556192733.db2.gz HHPBXMXYEOAZJF-HSZRJFAPSA-N 1 2 495.532 2.817 50 0 JFAALO COc1cn(CC(=O)NCc2ccccc2)c(C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1=O ZINC000016974582 556193328 /nfs/dbraw/zinc/19/33/28/556193328.db2.gz IUOINIHRDWSLTA-UHFFFAOYSA-N 1 2 464.541 2.635 50 0 JFAALO O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=C(NCCc1c[nH]c[nH+]1)c1ccccc1 ZINC000025180411 556202994 /nfs/dbraw/zinc/20/29/94/556202994.db2.gz MRSSGGMCEOJTGV-VHEBQXMUSA-N 1 2 480.322 2.999 50 0 JFAALO CSc1cccc(N2C[C@@H](C(=O)NC3CC[NH+](CC(=O)Nc4ccccc4)CC3)CC2=O)c1 ZINC000025523265 556219055 /nfs/dbraw/zinc/21/90/55/556219055.db2.gz DWEXZECAUAHLMQ-SFHVURJKSA-N 1 2 466.607 2.981 50 0 JFAALO CC[C@@H](C)NC(=O)CSc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cn1 ZINC000025562644 556221552 /nfs/dbraw/zinc/22/15/52/556221552.db2.gz IRQQKAFWCLPZCG-GOSISDBHSA-N 1 2 462.641 2.595 50 0 JFAALO COc1c2c(cc3c1[C@@H](c1c(O)n(-c4ccccc4)c(=S)n(C)c1=O)[N@H+](C)CC3)OCO2 ZINC000017146194 556226312 /nfs/dbraw/zinc/22/63/12/556226312.db2.gz CUUNIAYHXYPEMV-SFHVURJKSA-N 1 2 453.520 2.926 50 0 JFAALO COc1c2c(cc3c1[C@@H](c1c(O)n(-c4ccccc4)c(=S)n(C)c1=O)[N@@H+](C)CC3)OCO2 ZINC000017146194 556226315 /nfs/dbraw/zinc/22/63/15/556226315.db2.gz CUUNIAYHXYPEMV-SFHVURJKSA-N 1 2 453.520 2.926 50 0 JFAALO O=C(NCc1ccc(F)cc1)C(=O)NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000017169516 556230801 /nfs/dbraw/zinc/23/08/01/556230801.db2.gz DGRJZDJZLXLEBS-DEOSSOPVSA-N 1 2 479.531 2.656 50 0 JFAALO O=S(=O)(c1ccc2c(c1)OCCCO2)N1CC[NH+](C[C@H](O)COc2cccc3ccccc32)CC1 ZINC000017741490 556265499 /nfs/dbraw/zinc/26/54/99/556265499.db2.gz SQRNLQJKECAZOP-NRFANRHFSA-N 1 2 498.601 2.747 50 0 JFAALO COc1ccc(CCC(=O)Nc2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2Cl)cc1 ZINC000018091304 556286610 /nfs/dbraw/zinc/28/66/10/556286610.db2.gz QYSMOCPSFMQADJ-UHFFFAOYSA-N 1 2 451.976 2.856 50 0 JFAALO CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@H+](Cc2cc(OC)ccc2OC)C2CC2)C1=O ZINC000027604582 556301003 /nfs/dbraw/zinc/30/10/03/556301003.db2.gz OAOPLNXRRTVPMS-RUZDIDTESA-N 1 2 466.538 2.557 50 0 JFAALO CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)C[N@@H+](Cc2cc(OC)ccc2OC)C2CC2)C1=O ZINC000027604582 556301006 /nfs/dbraw/zinc/30/10/06/556301006.db2.gz OAOPLNXRRTVPMS-RUZDIDTESA-N 1 2 466.538 2.557 50 0 JFAALO O=S(=O)(c1cccc2nsnc21)N1CC[NH+](C[C@H](O)COc2cccc3ccccc32)CC1 ZINC000019078362 556329658 /nfs/dbraw/zinc/32/96/58/556329658.db2.gz MKQMTHYTTLPKHN-SFHVURJKSA-N 1 2 484.603 2.591 50 0 JFAALO COc1cc(OC)cc([C@@H](NC(=O)[C@H]2CC(=O)N(c3ccccc3F)C2)c2[nH+]ccn2C)c1 ZINC000029130824 556347400 /nfs/dbraw/zinc/34/74/00/556347400.db2.gz ZABUGCUMXRFYLA-KSFYIVLOSA-N 1 2 452.486 2.835 50 0 JFAALO C[C@H](NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)OCCCO2)c1ccc(-n2cc[nH+]c2)cc1 ZINC000029327073 556350535 /nfs/dbraw/zinc/35/05/35/556350535.db2.gz FPNATOUVNXMIMP-KRWDZBQOSA-N 1 2 470.551 2.532 50 0 JFAALO O=C(CCn1cnc2ccc(Br)cc2c1=O)NCc1cc[nH+]c(N2CCCC2)c1 ZINC000030012754 556362637 /nfs/dbraw/zinc/36/26/37/556362637.db2.gz MFPXONKASDRSOH-UHFFFAOYSA-N 1 2 456.344 2.861 50 0 JFAALO Cc1cnc(SCC[NH+]2CCOCC2)nc1[C@H]1CCCN(C(=O)[C@H]2Cc3ccccc3O2)C1 ZINC000019739837 556363449 /nfs/dbraw/zinc/36/34/49/556363449.db2.gz GDCWXJLZVKIVDW-RBBKRZOGSA-N 1 2 468.623 2.919 50 0 JFAALO Cc1cnc(SCC[NH+]2CCOCC2)nc1[C@@H]1CCCN(C(=O)[C@H]2Cc3ccccc3O2)C1 ZINC000019739835 556363461 /nfs/dbraw/zinc/36/34/61/556363461.db2.gz GDCWXJLZVKIVDW-IFMALSPDSA-N 1 2 468.623 2.919 50 0 JFAALO COc1ccc(F)c(C[C@]2(CCC(=O)N3CC[NH+](Cc4ncccc4C)CC3)CCC(=O)N2)c1 ZINC000019740255 556364080 /nfs/dbraw/zinc/36/40/80/556364080.db2.gz CAWPTBVNPDEFMX-AREMUKBSSA-N 1 2 468.573 2.854 50 0 JFAALO Cc1ccc(C)c(S(=O)(=O)C2(C(=O)NCc3ccc[nH+]c3N3CCOCC3)CCCC2)c1 ZINC000030309664 556364981 /nfs/dbraw/zinc/36/49/81/556364981.db2.gz RTUIWGLBNYKLLB-UHFFFAOYSA-N 1 2 457.596 2.938 50 0 JFAALO Cc1ccc([C@@H](C[NH+]2CCOCC2)NC(=O)c2cccc(S(=O)(=O)NC(C)(C)C)c2)cc1 ZINC000032781554 556494114 /nfs/dbraw/zinc/49/41/14/556494114.db2.gz HJELTEZORAOPGP-JOCHJYFZSA-N 1 2 459.612 2.875 50 0 JFAALO CCOC(=O)C1=C(C[NH2+][C@H](C)c2ccc(S(C)(=O)=O)cc2)NC(=O)N[C@H]1c1ccccc1 ZINC000032797377 556496153 /nfs/dbraw/zinc/49/61/53/556496153.db2.gz MYPFRQODBGJRQF-VFNWGFHPSA-N 1 2 457.552 2.612 50 0 JFAALO CCOC(=O)C1C(C[NH2+][C@H](C)c2ccc(S(C)(=O)=O)cc2)=NC(=O)N[C@H]1c1ccccc1 ZINC000032797377 556496156 /nfs/dbraw/zinc/49/61/56/556496156.db2.gz MYPFRQODBGJRQF-VFNWGFHPSA-N 1 2 457.552 2.612 50 0 JFAALO CCOC(=O)C1=C(C[NH2+][C@H](C)c2ccc(S(C)(=O)=O)cc2)NC(=O)N[C@@H]1c1ccccc1 ZINC000032797375 556496290 /nfs/dbraw/zinc/49/62/90/556496290.db2.gz MYPFRQODBGJRQF-QVKFZJNVSA-N 1 2 457.552 2.612 50 0 JFAALO CCOC(=O)C1C(C[NH2+][C@H](C)c2ccc(S(C)(=O)=O)cc2)=NC(=O)N[C@@H]1c1ccccc1 ZINC000032797375 556496295 /nfs/dbraw/zinc/49/62/95/556496295.db2.gz MYPFRQODBGJRQF-QVKFZJNVSA-N 1 2 457.552 2.612 50 0 JFAALO Cn1c2nnc(C[N@@H+]3CCCN(c4ccc(C(F)(F)F)cn4)CC3)n2c2ccsc2c1=O ZINC000032932825 556548135 /nfs/dbraw/zinc/54/81/35/556548135.db2.gz XSMMOXUFYZGOPG-UHFFFAOYSA-N 1 2 463.489 2.769 50 0 JFAALO Cn1c2nnc(C[N@H+]3CCCN(c4ccc(C(F)(F)F)cn4)CC3)n2c2ccsc2c1=O ZINC000032932825 556548137 /nfs/dbraw/zinc/54/81/37/556548137.db2.gz XSMMOXUFYZGOPG-UHFFFAOYSA-N 1 2 463.489 2.769 50 0 JFAALO C[NH+]1CCN(c2nc3c(S(=O)(=O)c4ccc(Br)cc4)nnn3c3ccsc32)CC1 ZINC000008589523 562942091 /nfs/dbraw/zinc/94/20/91/562942091.db2.gz KQWFXRHTVDYQJF-UHFFFAOYSA-N 1 2 493.412 2.686 50 0 JFAALO C[C@@H]1CCCC[N@@H+]1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Br)cc1 ZINC000008596189 562944288 /nfs/dbraw/zinc/94/42/88/562944288.db2.gz NGPOPWNVTACPPX-CQSZACIVSA-N 1 2 460.376 2.619 50 0 JFAALO C[C@@H]1CCCC[N@H+]1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Br)cc1 ZINC000008596189 562944290 /nfs/dbraw/zinc/94/42/90/562944290.db2.gz NGPOPWNVTACPPX-CQSZACIVSA-N 1 2 460.376 2.619 50 0 JFAALO COc1ccccc1CCNC(=O)C(=O)NC[C@H](c1ccco1)[NH+]1CCN(c2ccccc2)CC1 ZINC000056945214 569592587 /nfs/dbraw/zinc/59/25/87/569592587.db2.gz VQPQTOBUJPNBGM-HSZRJFAPSA-N 1 2 476.577 2.627 50 0 JFAALO COc1ccc(-c2nnn(C3CC[NH+]([C@H]4CC(=O)N(c5ccccc5Cl)C4=O)CC3)n2)cc1OC ZINC000008694557 569593139 /nfs/dbraw/zinc/59/31/39/569593139.db2.gz JHBCYPXPFONMBK-IBGZPJMESA-N 1 2 496.955 2.980 50 0 JFAALO CCCCCCn1c(N2CC[NH+](Cc3cccc(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000056952453 569593300 /nfs/dbraw/zinc/59/33/00/569593300.db2.gz MDGXLIUOCZOHOL-UHFFFAOYSA-N 1 2 458.994 2.979 50 0 JFAALO Cn1c2nc(N3CC[NH+](Cc4ccccc4F)CC3)n(Cc3ccc(Cl)cc3)c2c(=O)[nH]c1=O ZINC000056952780 569593387 /nfs/dbraw/zinc/59/33/87/569593387.db2.gz GVPDICROOQEKOJ-UHFFFAOYSA-N 1 2 482.947 2.586 50 0 JFAALO COCCCNC(=O)C[NH+]1CCN(c2nc(-c3cccnc3)nc3sc4c(c32)CCCC4)CC1 ZINC000057355149 569599248 /nfs/dbraw/zinc/59/92/48/569599248.db2.gz LIJAQBYXHHMNCL-UHFFFAOYSA-N 1 2 480.638 2.907 50 0 JFAALO COC(=O)C1C(C[NH+]2CCN(c3cccc(C)c3)CC2)=NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000057414828 569600130 /nfs/dbraw/zinc/60/01/30/569600130.db2.gz ZDMRAQGKOIRONH-HSZRJFAPSA-N 1 2 450.539 2.607 50 0 JFAALO COC(=O)C1C(C[NH+]2CCN(c3cccc(C)c3)CC2)=NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000057414825 569600145 /nfs/dbraw/zinc/60/01/45/569600145.db2.gz ZDMRAQGKOIRONH-QHCPKHFHSA-N 1 2 450.539 2.607 50 0 JFAALO CCc1ccc([C@H]2NC(=O)N=C(C[NH+]3CCN(c4ccccc4OC)CC3)C2C(=O)OC)cc1 ZINC000057415224 569600646 /nfs/dbraw/zinc/60/06/46/569600646.db2.gz LPSUHEYDSJVMET-XMMPIXPASA-N 1 2 464.566 2.861 50 0 JFAALO CCOc1ccc([C@@H]2NC(=O)N=C(C[NH+]3CCN(c4ccccc4C)CC3)C2C(=O)OC)cc1 ZINC000057415449 569600846 /nfs/dbraw/zinc/60/08/46/569600846.db2.gz RLYHPWDRYIWQNP-DEOSSOPVSA-N 1 2 464.566 2.997 50 0 JFAALO CCOC(=O)C1C(C[N@H+](C)Cc2ccccc2N2CCOCC2)=NC(=O)N[C@H]1c1ccccc1 ZINC000057420916 569601397 /nfs/dbraw/zinc/60/13/97/569601397.db2.gz CPHMIPSJARGJBE-DEOSSOPVSA-N 1 2 464.566 2.826 50 0 JFAALO CCOC(=O)C1C(C[N@@H+](C)Cc2ccccc2N2CCOCC2)=NC(=O)N[C@H]1c1ccccc1 ZINC000057420916 569601400 /nfs/dbraw/zinc/60/14/00/569601400.db2.gz CPHMIPSJARGJBE-DEOSSOPVSA-N 1 2 464.566 2.826 50 0 JFAALO CCOC(=O)C1=C(C[N@H+](C)Cc2ccccc2N2CCOCC2)NC(=O)N[C@H]1c1ccccc1 ZINC000057420916 569601401 /nfs/dbraw/zinc/60/14/01/569601401.db2.gz CPHMIPSJARGJBE-DEOSSOPVSA-N 1 2 464.566 2.826 50 0 JFAALO CCOC(=O)C1=C(C[N@@H+](C)Cc2ccccc2N2CCOCC2)NC(=O)N[C@H]1c1ccccc1 ZINC000057420916 569601403 /nfs/dbraw/zinc/60/14/03/569601403.db2.gz CPHMIPSJARGJBE-DEOSSOPVSA-N 1 2 464.566 2.826 50 0 JFAALO COc1cc(C(=O)N2CCC(CC(=O)N3CCN(c4cccc[nH+]4)CC3)CC2)cc(OC)c1OC ZINC000032974273 569605343 /nfs/dbraw/zinc/60/53/43/569605343.db2.gz ICUJQAIWZPXOLE-UHFFFAOYSA-N 1 2 482.581 2.699 50 0 JFAALO C[C@](O)(C[NH+]1CCN(S(=O)(=O)c2cccc3nsnc32)CC1)c1cccc(C(F)(F)F)c1 ZINC000062620977 569613387 /nfs/dbraw/zinc/61/33/87/569613387.db2.gz CVZZMYVUBGOGON-IBGZPJMESA-N 1 2 486.541 2.924 50 0 JFAALO COc1ccc(Cc2nnc(C(=O)NCC[NH+]3CCN(c4cccc(Cl)c4)CC3)o2)cc1OC ZINC000063541348 569615532 /nfs/dbraw/zinc/61/55/32/569615532.db2.gz LJUOYZMFHNJIAH-UHFFFAOYSA-N 1 2 485.972 2.883 50 0 JFAALO Cc1ccc(-c2cc(C(=O)N3CCN(c4cccc[nH+]4)CC3)nn2[C@@H]2CCS(=O)(=O)C2)cc1C ZINC000033325763 569623761 /nfs/dbraw/zinc/62/37/61/569623761.db2.gz KMXMSLPBSVMMHP-OAQYLSRUSA-N 1 2 479.606 2.884 50 0 JFAALO O=C(NCc1ccccc1F)c1coc(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)n1 ZINC000034684362 569644974 /nfs/dbraw/zinc/64/49/74/569644974.db2.gz DJMLEWRTEOBXQG-UHFFFAOYSA-N 1 2 452.486 2.790 50 0 JFAALO Cc1cc(C(=O)NCC[NH+]2CCN(c3ccccc3F)CC2)ccc1-n1nnc2cccnc21 ZINC000064896569 569644988 /nfs/dbraw/zinc/64/49/88/569644988.db2.gz CRCXMKIUTWNBMF-UHFFFAOYSA-N 1 2 459.529 2.815 50 0 JFAALO O=C(c1ccc(F)cc1)N(CC1CC1)C[C@@H]1C[N@H+](C[C@@H](O)COCc2ccccc2)CCO1 ZINC000034691659 569645996 /nfs/dbraw/zinc/64/59/96/569645996.db2.gz FBWVPOASIZYBBN-RPBOFIJWSA-N 1 2 456.558 2.956 50 0 JFAALO O=C(c1ccc(F)cc1)N(CC1CC1)C[C@@H]1C[N@@H+](C[C@@H](O)COCc2ccccc2)CCO1 ZINC000034691659 569645997 /nfs/dbraw/zinc/64/59/97/569645997.db2.gz FBWVPOASIZYBBN-RPBOFIJWSA-N 1 2 456.558 2.956 50 0 JFAALO Cc1nn(-c2cccc(F)c2)c2nc(N3CCC[C@H](C(=O)NCC[NH+]4CCOCC4)C3)sc12 ZINC000065081182 569659839 /nfs/dbraw/zinc/65/98/39/569659839.db2.gz IHUSVVQJGZDNAS-KRWDZBQOSA-N 1 2 472.590 2.594 50 0 JFAALO Cc1nc(-n2cccn2)cc(N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)[nH+]1 ZINC000065363291 569675289 /nfs/dbraw/zinc/67/52/89/569675289.db2.gz GFXDIPADLXCJEG-UHFFFAOYSA-N 1 2 452.462 2.500 50 0 JFAALO Cc1nn(-c2ccccc2)c(C)c1C[N@H+](C)CC(=O)N1CCN(CC(=O)Nc2cccc(F)c2)CC1 ZINC000035269297 569679230 /nfs/dbraw/zinc/67/92/30/569679230.db2.gz UZIIBGDRKBWZHO-UHFFFAOYSA-N 1 2 492.599 2.843 50 0 JFAALO Cc1nn(-c2ccccc2)c(C)c1C[N@@H+](C)CC(=O)N1CCN(CC(=O)Nc2cccc(F)c2)CC1 ZINC000035269297 569679231 /nfs/dbraw/zinc/67/92/31/569679231.db2.gz UZIIBGDRKBWZHO-UHFFFAOYSA-N 1 2 492.599 2.843 50 0 JFAALO O=C(CN1CCN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccs2)CC1)N1CCCC1 ZINC000035307310 569679896 /nfs/dbraw/zinc/67/98/96/569679896.db2.gz ZTIFTUSXYBPZOB-HSZRJFAPSA-N 1 2 458.653 2.524 50 0 JFAALO O=C(CN1CCN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccs2)CC1)N1CCCC1 ZINC000035307310 569679898 /nfs/dbraw/zinc/67/98/98/569679898.db2.gz ZTIFTUSXYBPZOB-HSZRJFAPSA-N 1 2 458.653 2.524 50 0 JFAALO Cc1cc(CSc2ncccc2C(=O)Nc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)no1 ZINC000035338744 569681264 /nfs/dbraw/zinc/68/12/64/569681264.db2.gz ZQNVHMOPADAYQC-UHFFFAOYSA-N 1 2 487.607 2.859 50 0 JFAALO CCOC(=O)C1=C(C[N@@H+]2CCc3ccccc3C2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1OC ZINC000067286456 569684040 /nfs/dbraw/zinc/68/40/40/569684040.db2.gz UCPZMADQBIELCS-JOCHJYFZSA-N 1 2 481.549 2.942 50 0 JFAALO CCOC(=O)C1=C(C[N@H+]2CCc3ccccc3C2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1OC ZINC000067286456 569684041 /nfs/dbraw/zinc/68/40/41/569684041.db2.gz UCPZMADQBIELCS-JOCHJYFZSA-N 1 2 481.549 2.942 50 0 JFAALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3C(=O)N3CCCCC3)c2)CC1 ZINC000067621941 569688925 /nfs/dbraw/zinc/68/89/25/569688925.db2.gz DNDJNJLLPKUUCE-UHFFFAOYSA-N 1 2 470.595 2.501 50 0 JFAALO CCOC(=O)C1C(C[NH+]2CCC(NC(=O)OC(C)(C)C)CC2)=NC(=O)N[C@@H]1c1cccc(OC)c1 ZINC000067689602 569689699 /nfs/dbraw/zinc/68/96/99/569689699.db2.gz AKPMDUBBHFDIAJ-OAQYLSRUSA-N 1 2 488.585 2.855 50 0 JFAALO CCOC(=O)C1=C(C[NH+]2CCC(NC(=O)OC(C)(C)C)CC2)NC(=O)N[C@@H]1c1cccc(OC)c1 ZINC000067689602 569689700 /nfs/dbraw/zinc/68/97/00/569689700.db2.gz AKPMDUBBHFDIAJ-OAQYLSRUSA-N 1 2 488.585 2.855 50 0 JFAALO CCOc1ccc([C@@H]2NC(=O)N=C(C[NH+]3CCC(NC(=O)OC(C)(C)C)CC3)C2C(=O)OC)cc1 ZINC000067689665 569689995 /nfs/dbraw/zinc/68/99/95/569689995.db2.gz RCBBGXMNTXGPJU-NRFANRHFSA-N 1 2 488.585 2.855 50 0 JFAALO O=C(C[NH+]1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2)Nc1cccc(Br)c1 ZINC000035430829 569695154 /nfs/dbraw/zinc/69/51/54/569695154.db2.gz QUYNSNVQPNSPEN-UHFFFAOYSA-N 1 2 459.319 2.938 50 0 JFAALO COc1ccc(C[NH+]2CCN(CN3N=C(c4ccccc4)CCC3=O)CC2)c(OC)c1OC ZINC000079489495 569707664 /nfs/dbraw/zinc/70/76/64/569707664.db2.gz CXXCFBCWNZKSMA-UHFFFAOYSA-N 1 2 452.555 2.814 50 0 JFAALO Cn1ccnc1[C@H](NC(=O)c1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1)c1ccc(Cl)cc1 ZINC000084321968 569709018 /nfs/dbraw/zinc/70/90/18/569709018.db2.gz JOXBHNGDLASSOE-OAQYLSRUSA-N 1 2 488.013 2.529 50 0 JFAALO COC(=O)c1ccc(N2C(=O)C[C@H]([NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)C2=O)cc1 ZINC000095482816 569725027 /nfs/dbraw/zinc/72/50/27/569725027.db2.gz GPJNQKDULPDLGC-IBGZPJMESA-N 1 2 461.440 2.946 50 0 JFAALO CCCCCC(=O)N1CCCN(c2nc(C[NH+]3CCN(c4ccccc4F)CC3)cc(=O)[nH]2)CC1 ZINC000035926305 569729535 /nfs/dbraw/zinc/72/95/35/569729535.db2.gz TZCJCEBTLKMEGX-UHFFFAOYSA-N 1 2 484.620 2.850 50 0 JFAALO COc1ccc(-c2noc(CN3CC[NH+]([C@H](C)C(=O)NCCc4ccc(F)cc4)CC3)n2)cc1 ZINC000096742744 569742916 /nfs/dbraw/zinc/74/29/16/569742916.db2.gz KIQXTVCGDVTAPD-GOSISDBHSA-N 1 2 467.545 2.749 50 0 JFAALO CCOC(=O)C1=C(C[NH+]2CCC(C(=O)OCC)CC2)N(CC)C(=O)N[C@@H]1c1cccc(OC)c1 ZINC000035991349 569744296 /nfs/dbraw/zinc/74/42/96/569744296.db2.gz UWOZSWARTGTLRJ-JOCHJYFZSA-N 1 2 473.570 2.874 50 0 JFAALO CCNC(=O)N1CCC[N@H+](CC2=C(C(=O)OCC)[C@@H](c3ccc(C)cc3C)NC(=O)N2C)CC1 ZINC000036005520 569747250 /nfs/dbraw/zinc/74/72/50/569747250.db2.gz MDKBKQBOZJODIF-JOCHJYFZSA-N 1 2 471.602 2.554 50 0 JFAALO CCNC(=O)N1CCC[N@@H+](CC2=C(C(=O)OCC)[C@@H](c3ccc(C)cc3C)NC(=O)N2C)CC1 ZINC000036005520 569747251 /nfs/dbraw/zinc/74/72/51/569747251.db2.gz MDKBKQBOZJODIF-JOCHJYFZSA-N 1 2 471.602 2.554 50 0 JFAALO COc1ccc([C@H](CNC(=O)C2=C(c3ccccc3)S(=O)(=O)CCO2)[NH+]2CCCC2)cc1 ZINC000036357342 569772015 /nfs/dbraw/zinc/77/20/15/569772015.db2.gz UFQCJHYYOAJZCQ-NRFANRHFSA-N 1 2 456.564 2.762 50 0 JFAALO CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCN(c4cccc[nH+]4)CC3)c21 ZINC000036369762 569773225 /nfs/dbraw/zinc/77/32/25/569773225.db2.gz IGCRBTFJLUAAET-UHFFFAOYSA-N 1 2 479.400 2.654 50 0 JFAALO C[C@H](Sc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1)C(=O)N[C@@H]1CCCc2ccccc21 ZINC000037183515 569781592 /nfs/dbraw/zinc/78/15/92/569781592.db2.gz OGIANUOYFQGXRZ-LAUBAEHRSA-N 1 2 474.652 2.692 50 0 JFAALO Cc1cccc(-c2nc(N3CCN(CC[NH+]4CCOCC4)CC3)nc3nn(C(C)(C)C)c(N)c32)c1 ZINC000037361324 569784214 /nfs/dbraw/zinc/78/42/14/569784214.db2.gz SCOMFGOASSQASK-UHFFFAOYSA-N 1 2 478.645 2.593 50 0 JFAALO COc1ccc(-n2nc3nc(NCC[NH+]4CCOCC4)nc(-c4cccc(F)c4)c3c2N)cc1 ZINC000037361116 569784226 /nfs/dbraw/zinc/78/42/26/569784226.db2.gz CGAYSKMUZKMRDW-UHFFFAOYSA-N 1 2 463.517 2.957 50 0 JFAALO O=c1occ(C[NH+]2CCSCC2)c([O-])c1C[NH+]1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000101374140 569794990 /nfs/dbraw/zinc/79/49/90/569794990.db2.gz FALZXXILCUJPHL-UHFFFAOYSA-N 1 2 470.517 2.630 50 0 JFAALO O=c1occ(C[NH+]2CCCCCC2)c(O)c1CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000101407562 569797003 /nfs/dbraw/zinc/79/70/03/569797003.db2.gz VKXLCKILSBZKOR-UHFFFAOYSA-N 1 2 496.029 2.881 50 0 JFAALO O=C(NCc1ccccc1Cn1cc[nH+]c1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 ZINC000040023595 569814015 /nfs/dbraw/zinc/81/40/15/569814015.db2.gz ZNPCTWBGCPUQDT-HXUWFJFHSA-N 1 2 456.543 2.788 50 0 JFAALO CC[C@@H](C)c1ccc(S(=O)(=O)N2C[C@H](C(=O)N3CC[NH+](C)CC3)Oc3ccccc32)cc1 ZINC000040149770 569819320 /nfs/dbraw/zinc/81/93/20/569819320.db2.gz IHQCMEASNXPAQR-WZONZLPQSA-N 1 2 457.596 2.930 50 0 JFAALO C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)C[N@@H+]2CCC[C@H]2c2ccc3c(c2)OCCO3)C1=O ZINC000103354147 569834753 /nfs/dbraw/zinc/83/47/53/569834753.db2.gz FGTDBTKNSGMOBC-FNZWTVRRSA-N 1 2 478.549 2.569 50 0 JFAALO C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)C[N@H+]2CCC[C@H]2c2ccc3c(c2)OCCO3)C1=O ZINC000103354147 569834755 /nfs/dbraw/zinc/83/47/55/569834755.db2.gz FGTDBTKNSGMOBC-FNZWTVRRSA-N 1 2 478.549 2.569 50 0 JFAALO COc1ccc(CNC(=O)COc2coc(C[N@@H+]3CCc4cc(OC)c(OC)cc4C3)cc2=O)cc1 ZINC000049543220 569848428 /nfs/dbraw/zinc/84/84/28/569848428.db2.gz DDTKWPMTVSPMHO-UHFFFAOYSA-N 1 2 494.544 2.919 50 0 biogenic JFAALO COc1ccc(CNC(=O)COc2coc(C[N@H+]3CCc4cc(OC)c(OC)cc4C3)cc2=O)cc1 ZINC000049543220 569848430 /nfs/dbraw/zinc/84/84/30/569848430.db2.gz DDTKWPMTVSPMHO-UHFFFAOYSA-N 1 2 494.544 2.919 50 0 biogenic JFAALO COC(=O)C1C(C[NH+]2CCN(c3ccccc3OC)CC2)=NC(=O)N[C@@H]1c1ccc(C)cc1 ZINC000051318377 569851552 /nfs/dbraw/zinc/85/15/52/569851552.db2.gz CHJIAJLLGDSEHH-HSZRJFAPSA-N 1 2 450.539 2.607 50 0 JFAALO COC(=O)C1C(C[NH+]2CCN(c3ccccc3OC)CC2)=NC(=O)N[C@H]1c1ccc(C)cc1 ZINC000051318378 569851562 /nfs/dbraw/zinc/85/15/62/569851562.db2.gz CHJIAJLLGDSEHH-QHCPKHFHSA-N 1 2 450.539 2.607 50 0 JFAALO CC(C)CN(C[C@H]1C[N@H+](C[C@@H](O)COCC(F)(F)C(F)F)CCO1)C(=O)c1ccc(F)cc1 ZINC000169678750 569869308 /nfs/dbraw/zinc/86/93/08/569869308.db2.gz HNCYMCXIGDPRDG-RTBURBONSA-N 1 2 482.490 2.903 50 0 JFAALO CC(C)CN(C[C@H]1C[N@@H+](C[C@@H](O)COCC(F)(F)C(F)F)CCO1)C(=O)c1ccc(F)cc1 ZINC000169678750 569869309 /nfs/dbraw/zinc/86/93/09/569869309.db2.gz HNCYMCXIGDPRDG-RTBURBONSA-N 1 2 482.490 2.903 50 0 JFAALO COc1cc(C(=O)N(CC(C)C)C[C@H]2C[N@H+](C[C@@H](O)COCC(C)C)CCO2)cc(OC)c1OC ZINC000169680453 569870479 /nfs/dbraw/zinc/87/04/79/569870479.db2.gz AVDCDJMIRBMOMZ-FGZHOGPDSA-N 1 2 496.645 2.545 50 0 JFAALO COc1cc(C(=O)N(CC(C)C)C[C@H]2C[N@@H+](C[C@@H](O)COCC(C)C)CCO2)cc(OC)c1OC ZINC000169680453 569870480 /nfs/dbraw/zinc/87/04/80/569870480.db2.gz AVDCDJMIRBMOMZ-FGZHOGPDSA-N 1 2 496.645 2.545 50 0 JFAALO O=C(c1ccoc1)N1CC[NH+]([C@H]2CCCC[C@@H]2NS(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000238901332 570047667 /nfs/dbraw/zinc/04/76/67/570047667.db2.gz LKYXCQICCPNKJE-PMACEKPBSA-N 1 2 451.976 2.981 50 0 JFAALO COC(=O)c1c(C)c(C)sc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(C(=O)Nc4ccc(F)cc43)[C@H]2C1=O ZINC000247813445 570069757 /nfs/dbraw/zinc/06/97/57/570069757.db2.gz DWCTXZDSNYNDLN-MDXXILDGSA-N 1 2 483.521 2.722 50 0 JFAALO COC(=O)c1c(C)c(C)sc1N1C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@]3(C(=O)Nc4ccc(F)cc43)[C@H]2C1=O ZINC000247813445 570069759 /nfs/dbraw/zinc/06/97/59/570069759.db2.gz DWCTXZDSNYNDLN-MDXXILDGSA-N 1 2 483.521 2.722 50 0 JFAALO O=C(C[C@]1(c2ccccc2)CC(=O)N(CCn2cc[nH+]c2)C1=O)N1CCC(c2ccncc2)CC1 ZINC000299762824 570174821 /nfs/dbraw/zinc/17/48/21/570174821.db2.gz YRYCONVWMDAJDQ-HHHXNRCGSA-N 1 2 471.561 2.771 50 0 JFAALO Cc1ccccc1[C@@]1(CC(=O)N2CC[NH+](Cc3ccsc3)CC2)CC(=O)N(C2CC2)C1=O ZINC000299794104 570177183 /nfs/dbraw/zinc/17/71/83/570177183.db2.gz JPIWQVOREFKKMY-RUZDIDTESA-N 1 2 451.592 2.950 50 0 JFAALO