smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)O[C@H]1[C@@H]([NH+]2CCCCC2)c2c(O)c(/C=C/C(=O)N3CCCCC3)ccc2OC1(C)C ZINC000004016734 194369972 /nfs/dbraw/zinc/36/99/72/194369972.db2.gz FRDWBYRDTKNHAO-AYEBITCKSA-N 1 0 456.583 4.048 50 10 biogenic JICARO COc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)C(=O)C2=CNC2CC(C)(C)[NH2+]C(C)(C)C2)cc1 ZINC000016115150 523878531 /nfs/dbraw/zinc/87/85/31/523878531.db2.gz HJAACQGWQRQAJL-JWGURIENSA-N 1 0 477.565 4.137 50 10 JICARO CCOc1cc(C(=O)NC[C@H](c2ccc3c(c2)CCN3C)[NH+]2CCCC2)cc(OCC)c1OCC ZINC000008963346 554838207 /nfs/dbraw/zinc/83/82/07/554838207.db2.gz DSIUTNYJFXHHOI-XMMPIXPASA-N 1 0 481.637 4.442 50 10 JICARO COc1ccc(Cl)cc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)[NH+]1CCCCC1 ZINC000009165170 554950769 /nfs/dbraw/zinc/95/07/69/554950769.db2.gz KMRDQTCHYITFCX-HSZRJFAPSA-N 1 0 485.028 4.013 50 10 JICARO Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)[NH+]1CCCCC1 ZINC000009165271 554950844 /nfs/dbraw/zinc/95/08/44/554950844.db2.gz FOBVGMWRSJNADQ-XMMPIXPASA-N 1 0 469.029 4.313 50 10 JICARO CC(C)c1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCCC2)cc1 ZINC000009165343 554951012 /nfs/dbraw/zinc/95/10/12/554951012.db2.gz XKPFHUQYHCRGBQ-SANMLTNESA-N 1 0 462.638 4.474 50 10 JICARO COc1ccc(OCC(=O)NC[C@H](c2ccc(N(C)C)cc2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000035560576 569704203 /nfs/dbraw/zinc/70/42/03/569704203.db2.gz XECPBRLXHOCQDH-HHHXNRCGSA-N 1 0 459.590 4.056 50 10 JICARO CC/C(C=C1Sc2ccc(OC)cc2N1CCO)=C/c1sc2ccc(OC)cc2[n+]1CCO ZINC000000829016 553789726 /nfs/dbraw/zinc/78/97/26/553789726.db2.gz RRZNZHCNPLOAIX-UHFFFAOYSA-N 1 0 485.651 4.438 50 10 JICARO Cc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCCC2)cc1Cl ZINC000009165248 554950755 /nfs/dbraw/zinc/95/07/55/554950755.db2.gz AMXFVRVUBXTZDG-XMMPIXPASA-N 1 0 469.029 4.313 50 10 JICARO CC[NH+](CC)CCCNC(=O)c1cc(N2CCN(c3ccc(OC)cc3)CC2)nc2ccccc21 ZINC000023426302 556053904 /nfs/dbraw/zinc/05/39/04/556053904.db2.gz LOBRCEQEQMXMDA-UHFFFAOYSA-N 1 0 475.637 4.032 50 10 JICARO COc1cccc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)[N@@H+]2CCc3ccccc3C2)c1OC ZINC000016914564 556178499 /nfs/dbraw/zinc/17/84/99/556178499.db2.gz HEZMICALKWMHEW-RUZDIDTESA-N 1 0 459.590 4.299 50 10 JICARO COc1cccc([C@@H]2CC(c3ccc(OC)c(OC)c3)=NC3(CC[NH+](C(C)C)CC3)N2)c1O ZINC000065298235 569670665 /nfs/dbraw/zinc/67/06/65/569670665.db2.gz KAMMXNQOUZOJNM-NRFANRHFSA-N 1 0 453.583 4.142 50 10 biogenic JICARO COc1ccc(N2CC[NH+](Cc3coc(=O)c(C[NH+]4CCC(c5ccccc5)CC4)c3[O-])CC2)cc1 ZINC000101372778 569794675 /nfs/dbraw/zinc/79/46/75/569794675.db2.gz BSELOBSGDVWNOO-UHFFFAOYSA-N 1 0 489.616 4.056 50 10 JICARO CN1C[C@H](c2ccccc2)[C@]2(SC(=S)N(Cc3ccco3)C2=O)[C@]12C(=O)Nc1ccc(F)cc12 ZINC000102771290 569823443 /nfs/dbraw/zinc/82/34/43/569823443.db2.gz BWWMAGDHQYXYRU-BTZRARBUSA-N 1 0 493.585 4.095 50 10 JICARO CN1C[C@H](c2ccccc2)[C@]2(SC(=S)N(Cc3ccco3)C2=O)[C@@]12C(=O)Nc1ccc(F)cc12 ZINC000102771293 569823480 /nfs/dbraw/zinc/82/34/80/569823480.db2.gz BWWMAGDHQYXYRU-UKDVSSAZSA-N 1 0 493.585 4.095 50 10 JICARO CN1c2ccccc2[C@@]2(C1=O)[N@H+](C)C[C@H](c1cccs1)[C@]21SC(=S)N(Cc2ccco2)C1=O ZINC000245325275 570064272 /nfs/dbraw/zinc/06/42/72/570064272.db2.gz DUBALWYGBWSREQ-GAZXMLTASA-N 1 0 495.651 4.041 50 10 JICARO O=S(=O)(NC1CC[NH+](Cc2c(O)ccc3cc(Br)ccc32)CC1)c1ccccc1 ZINC000009113635 194533515 /nfs/dbraw/zinc/53/35/15/194533515.db2.gz XDYJETZFVCLYGD-UHFFFAOYSA-N 1 0 475.408 4.251 50 10 JICARO CCOC(=O)c1c(C[NH+](C)C)n(-c2ccccc2)c2cc(Br)c([O-])c(C[NH+](C)C)c21 ZINC000012413720 521406325 /nfs/dbraw/zinc/40/63/25/521406325.db2.gz XONZZIUDFBGLIC-UHFFFAOYSA-N 1 0 474.399 4.399 50 10 JICARO COc1cc(C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCCC2)cc(OC)c1OC ZINC000009137325 554933026 /nfs/dbraw/zinc/93/30/26/554933026.db2.gz KSMASIHFMPKAIX-QHCPKHFHSA-N 1 0 467.610 4.052 50 10 JICARO COc1cccc(C[N@H+]2CCc3nnc([C@H](CC(C)C)NC(=O)c4cc(C)cc(C)c4)n3CC2)c1O ZINC000011880227 555848327 /nfs/dbraw/zinc/84/83/27/555848327.db2.gz XEUPSPLTCCVSOP-QHCPKHFHSA-N 1 0 491.636 4.185 50 10 JICARO COc1ccc(N(C2CC[NH+](Cc3ccccc3O)CC2)S(=O)(=O)c2ccccc2)cc1OC ZINC000034683941 569644783 /nfs/dbraw/zinc/64/47/83/569644783.db2.gz DSFPILFOVALMMS-UHFFFAOYSA-N 1 0 482.602 4.269 50 10 JICARO CC[NH+]1CCC2(CC1)N=C(c1ccc(Br)cc1)C[C@H](c1cccc(OC)c1O)N2 ZINC000065298217 569670779 /nfs/dbraw/zinc/67/07/79/569670779.db2.gz WXAQGIXWVYLZIT-HXUWFJFHSA-N 1 0 458.400 4.499 50 10 biogenic JICARO Cc1cc(C=C2Sc3ccccc3N2C)cc(C)[n+]1CCc1ccc(S(N)(=O)=O)cc1 ZINC000003182523 194235576 /nfs/dbraw/zinc/23/55/76/194235576.db2.gz XKJFYGBIVRNOSB-UHFFFAOYSA-N 1 0 452.625 4.123 50 10 JICARO C[N@H+](C[C@H]1COCCO1)C1CCN(c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)CC1 ZINC000012571915 556073847 /nfs/dbraw/zinc/07/38/47/556073847.db2.gz WXHFFEBUNWFTMR-QHCPKHFHSA-N 1 0 477.527 4.274 50 10 JICARO CCOC(=O)c1ccc(S(=O)(=O)N2CCN(c3c4ccccc4[nH+]c4ccccc43)CC2)cc1 ZINC000016957019 556187917 /nfs/dbraw/zinc/18/79/17/556187917.db2.gz MSECRYXPQJVHLD-UHFFFAOYSA-N 1 0 475.570 4.076 50 10 JICARO COc1ccc(N2CCN(C(=O)[C@@H]3CCC[N@H+](Cc4nc5ccccc5n4C(C)C)C3)CC2)cc1 ZINC000248153964 570075682 /nfs/dbraw/zinc/07/56/82/570075682.db2.gz HREGDWNIIVDENQ-JOCHJYFZSA-N 1 0 475.637 4.187 50 10 JICARO CCOC(=O)N1CCC([NH2+]C2CCN(c3cccc(NC(=O)c4ccccc4OC)c3)CC2)CC1 ZINC000014990552 520929961 /nfs/dbraw/zinc/92/99/61/520929961.db2.gz QEOTWMGVOIPVCC-UHFFFAOYSA-N 1 0 480.609 4.127 50 10 JICARO CCCC[C@H](CC)C(=O)N(CC[NH+](C)C)Cc1ccc(N(CC)CC)cc1OS(=O)(=O)CC ZINC000034921506 521156196 /nfs/dbraw/zinc/15/61/96/521156196.db2.gz PRYNFEWVCYVKLG-NRFANRHFSA-N 1 0 483.719 4.368 50 10 JICARO CO[C@H]1[C@H](NC(=O)COc2ccccc2)c2ccccc2C12CC[NH+](Cc1ccccc1O)CC2 ZINC000014980181 524023028 /nfs/dbraw/zinc/02/30/28/524023028.db2.gz XKFBPLXIEUPKSX-IZLXSDGUSA-N 1 0 472.585 4.191 50 10 JICARO CC(C)c1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCCC2)cc1 ZINC000009165350 554951036 /nfs/dbraw/zinc/95/10/36/554951036.db2.gz XKPFHUQYHCRGBQ-AREMUKBSSA-N 1 0 462.638 4.474 50 10 JICARO O=C1N(CCCc2cccnc2)C(=O)C2(CC[NH+](Cc3ccccc3O)CC2)N1Cc1ccccc1 ZINC000014538626 555828264 /nfs/dbraw/zinc/82/82/64/555828264.db2.gz PNVJJQDEIJIAGB-UHFFFAOYSA-N 1 0 484.600 4.219 50 10 JICARO O=C([C@H]1CC12CC[NH+](Cc1ccc(N3CCCC3)cc1)CC2)N1CCN(Cc2ccccc2)CC1 ZINC000012056714 555898879 /nfs/dbraw/zinc/89/88/79/555898879.db2.gz KGESDJKPDPCJNU-MUUNZHRXSA-N 1 0 472.677 4.233 50 10 JICARO COc1ccc(N2CC[NH+]([C@H]3CCCN(C(=O)c4ccc5sc(C)nc5c4)C3)CC2)cc1 ZINC000067920685 569691161 /nfs/dbraw/zinc/69/11/61/569691161.db2.gz WHHSEAYQPAMICD-NRFANRHFSA-N 1 0 450.608 4.040 50 10 JICARO COc1ccc(OCC(=O)NC[C@@H](c2ccc(N(C)C)cc2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000035560580 569704131 /nfs/dbraw/zinc/70/41/31/569704131.db2.gz XECPBRLXHOCQDH-MHZLTWQESA-N 1 0 459.590 4.056 50 10 JICARO CN1CCCc2cc([C@@H](CNC(=O)Nc3ccccc3C(F)(F)F)N3CC[NH+](C)CC3)ccc21 ZINC000038673247 569806178 /nfs/dbraw/zinc/80/61/78/569806178.db2.gz JDOMOADEZCGMTD-HSZRJFAPSA-N 1 0 475.559 4.198 50 10 JICARO COc1cccc(-c2cc3c(n2-c2ccc(C(=O)NCCN4CC[NH+](C)CC4)cc2)CCCCC3)c1 ZINC000033114820 525711079 /nfs/dbraw/zinc/71/10/79/525711079.db2.gz DSDOSKWTUWLRMU-UHFFFAOYSA-N 1 0 486.660 4.399 50 10 JICARO COc1cccc(C[NH+]2CCC([C@@]3(Cc4ccccc4Cl)NC(=O)N(CC4CC4)C3=O)CC2)c1O ZINC000014882453 525935279 /nfs/dbraw/zinc/93/52/79/525935279.db2.gz VJAHDOWQARIAAR-HHHXNRCGSA-N 1 0 498.023 4.210 50 10 JICARO CN1CCCc2cc([C@@H](CNC(=O)C(=O)Nc3ccc(F)c(Cl)c3)[NH+]3CCCCC3)ccc21 ZINC000009138290 554933697 /nfs/dbraw/zinc/93/36/97/554933697.db2.gz BPGFVZDWCJFRKK-HSZRJFAPSA-N 1 0 472.992 4.143 50 10 JICARO CC[NH+]1CCC2(CC1)N=C(c1ccc3c(c1)OCO3)C[C@@H](c1cc(Br)ccc1O)N2 ZINC000065298145 569670645 /nfs/dbraw/zinc/67/06/45/569670645.db2.gz LKNWMWXCEXRFJZ-IBGZPJMESA-N 1 0 472.383 4.219 50 10 biogenic JICARO CCN(CC)c1ccc(CN(CC[NH+](C)C)C(=O)Nc2ccccc2C)c(OS(=O)(=O)CC)c1 ZINC000034921765 569672615 /nfs/dbraw/zinc/67/26/15/569672615.db2.gz UEKGNPGNKOKADG-UHFFFAOYSA-N 1 0 490.670 4.165 50 10 JICARO CC(C)CN1C(=O)N(Cc2ccccn2)C(=O)C12CC[NH+](Cc1ccc(N3CCCC3)cc1)CC2 ZINC000014741587 519719502 /nfs/dbraw/zinc/71/95/02/519719502.db2.gz ZKBGELJIIBKPBY-UHFFFAOYSA-N 1 0 475.637 4.137 50 10 JICARO COc1ccc(N2CC[NH+](CCCNC(=O)c3sc4ncccc4c3-n3cccc3)CC2)cc1 ZINC000008610767 524423475 /nfs/dbraw/zinc/42/34/75/524423475.db2.gz AFZQWSGNRVPXIS-UHFFFAOYSA-N 1 0 475.618 4.038 50 10 JICARO O=S(=O)(Nc1cccc(N2CCC([N@H+](CCO)Cc3ccccc3)CC2)c1)c1ccc(F)cc1 ZINC000012242671 527254191 /nfs/dbraw/zinc/25/41/91/527254191.db2.gz SRFVPQJJEYSMKL-UHFFFAOYSA-N 1 0 483.609 4.090 50 10 JICARO Cc1c(Cl)cccc1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)[NH+]1CCCCC1 ZINC000009138453 554933856 /nfs/dbraw/zinc/93/38/56/554933856.db2.gz SSEYIBJJOQDDOT-DEOSSOPVSA-N 1 0 469.029 4.313 50 10 JICARO O=S(=O)(Nc1cccc(N2CCC([NH2+]CCc3cccs3)CC2)c1)c1ccc(F)cc1 ZINC000011839888 555832872 /nfs/dbraw/zinc/83/28/72/555832872.db2.gz QWUUZKBWBQZYEW-UHFFFAOYSA-N 1 0 459.612 4.489 50 10 JICARO CN(C)c1ccc([C@@H](CNC(=O)c2cc3ccccc3oc2=O)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000016914244 556178249 /nfs/dbraw/zinc/17/82/49/556178249.db2.gz NECQDSCACFRYEW-AREMUKBSSA-N 1 0 467.569 4.388 50 10 JICARO CCOC(=O)c1c(CSc2ccccc2)n(C)c2ccc(O)c(C[NH+]3CCN(C)CC3)c21 ZINC000019818248 556385518 /nfs/dbraw/zinc/38/55/18/556385518.db2.gz SQERNEYUYJVXTB-UHFFFAOYSA-N 1 0 453.608 4.100 50 10 biogenic JICARO COc1cccc(O)c1C[NH+]1CCC2(CC1)c1ccccc1[C@@H](NC(=O)c1ccsc1)[C@@H]2OC ZINC000011996490 562958448 /nfs/dbraw/zinc/95/84/48/562958448.db2.gz VYEZFKSKAKOHRF-RPBOFIJWSA-N 1 0 478.614 4.496 50 10 JICARO CCCC[C@@H](CC)C(=O)N(CC[NH+](C)C)Cc1ccc(N(CC)CC)cc1OS(=O)(=O)CC ZINC000034921505 569672423 /nfs/dbraw/zinc/67/24/23/569672423.db2.gz PRYNFEWVCYVKLG-OAQYLSRUSA-N 1 0 483.719 4.368 50 10 JICARO COc1cc(OC)cc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)[N@@H+]2CCc3ccccc3C2)c1 ZINC000035560531 569704160 /nfs/dbraw/zinc/70/41/60/569704160.db2.gz WZAKSVQZMWASEQ-HHHXNRCGSA-N 1 0 459.590 4.299 50 10 JICARO COc1ccc(N2CC[NH+](CCCNC(=O)c3cc(-c4ccccn4)nc4ccccc43)CC2)cc1 ZINC000009919805 195023430 /nfs/dbraw/zinc/02/34/30/195023430.db2.gz WVJQRDUYCQHGKG-UHFFFAOYSA-N 1 0 481.600 4.248 50 10 JICARO CC[NH+](CC)Cc1ccccc1CNC(=O)NCc1ccc(N2C[C@@H](C)O[C@@H](C)C2)c(F)c1 ZINC000058166058 195370046 /nfs/dbraw/zinc/37/00/46/195370046.db2.gz LULZTRGVGZBBIW-BGYRXZFFSA-N 1 0 456.606 4.281 50 10 JICARO CN1CCCc2cc([C@@H](CNC(=O)Cc3ccc(-c4ccccc4)cc3)N3CC[NH+](C)CC3)ccc21 ZINC000022734791 523920120 /nfs/dbraw/zinc/92/01/20/523920120.db2.gz DOTGWYGYZDUIOC-SSEXGKCCSA-N 1 0 482.672 4.383 50 10 JICARO COc1cccc(C[NH+]2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3cc(C)nn3C)CC2)c1O ZINC000012204639 525936441 /nfs/dbraw/zinc/93/64/41/525936441.db2.gz KOWUVMXLLQAPSO-DEOSSOPVSA-N 1 0 476.621 4.038 50 10 JICARO Cc1ccc2nc(NC3CC(C)(C)[NH2+]C(C)(C)C3)c(/C=C3\SC(=S)N(C(C)C)C3=O)c(=O)n2c1 ZINC000002672077 526254146 /nfs/dbraw/zinc/25/41/46/526254146.db2.gz HWWHFUJPFCASHI-ZDLGFXPLSA-N 1 0 499.706 4.334 50 10 JICARO CC(=O)O[C@@H]1[C@@H]([NH+]2CCCCC2)c2c(O)c(/C=C/C(=O)N3CCCCC3)ccc2OC1(C)C ZINC000000974878 553888387 /nfs/dbraw/zinc/88/83/87/553888387.db2.gz FRDWBYRDTKNHAO-ZUUBQXCWSA-N 1 0 456.583 4.048 50 10 biogenic JICARO CN1CCCc2cc([C@H](CNC(=O)C(=O)Nc3cccc(C(F)(F)F)c3)[NH+]3CCCCC3)ccc21 ZINC000009165297 554950794 /nfs/dbraw/zinc/95/07/94/554950794.db2.gz VLNNJAZWWFLCRY-QHCPKHFHSA-N 1 0 488.554 4.370 50 10 JICARO CCOc1ccccc1N1CCN(C(=O)C2CC[NH+](Cc3cc(Cl)ccc3O)CC2)CC1 ZINC000009805948 555518591 /nfs/dbraw/zinc/51/85/91/555518591.db2.gz FREIDEGUTUBKRE-UHFFFAOYSA-N 1 0 458.002 4.005 50 10 JICARO COC(=O)c1cc2ccccc2c(C[NH+]2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)c1O ZINC000014317727 555794333 /nfs/dbraw/zinc/79/43/33/555794333.db2.gz LZBZTXRDWARDGB-UHFFFAOYSA-N 1 0 461.514 4.198 50 10 JICARO COc1ccc(N2CC[NH+]([C@@H]3CCCN(C(=O)c4ccc5sc(C)nc5c4)C3)CC2)cc1 ZINC000067920687 569691089 /nfs/dbraw/zinc/69/10/89/569691089.db2.gz WHHSEAYQPAMICD-OAQYLSRUSA-N 1 0 450.608 4.040 50 10 JICARO COc1ccc(N2CCN(C(=O)[C@H]3CCC[N@H+](Cc4nc5ccccc5n4C(C)C)C3)CC2)cc1 ZINC000248153967 570075671 /nfs/dbraw/zinc/07/56/71/570075671.db2.gz HREGDWNIIVDENQ-QFIPXVFZSA-N 1 0 475.637 4.187 50 10 JICARO CN1CCCc2cc([C@H](CNC(=O)C(=O)Nc3ccc(F)c(Cl)c3)[NH+]3CCCCC3)ccc21 ZINC000009138293 554933550 /nfs/dbraw/zinc/93/35/50/554933550.db2.gz BPGFVZDWCJFRKK-QHCPKHFHSA-N 1 0 472.992 4.143 50 10 JICARO COc1cc(C[C@@H]2CC(C[NH2+][C@@H](C)c3ccc(N4CCCCC4)cc3)=NO2)c(OC)c2c1OCO2 ZINC000015084029 555874242 /nfs/dbraw/zinc/87/42/42/555874242.db2.gz XBBRUIHTLGOVOW-FDDCHVKYSA-N 1 0 481.593 4.461 50 10 JICARO CCCCCCC(=O)N(CC[NH+](C)C)Cc1ccc(N(CC)CC)cc1OS(=O)(=O)CC ZINC000034921509 569672378 /nfs/dbraw/zinc/67/23/78/569672378.db2.gz HUCOVIFREJVTNM-UHFFFAOYSA-N 1 0 469.692 4.122 50 10 JICARO CC1(C)CC(NC=C2C(=O)N(c3nc4ccccc4s3)N=C2C(F)(F)F)CC(C)(C)[NH2+]1 ZINC000107234560 569856406 /nfs/dbraw/zinc/85/64/06/569856406.db2.gz NDZXGEYGHJQFCB-QBFSEMIESA-N 1 0 451.518 4.344 50 10 JICARO COc1ccc(N2CC[NH+](CCCNC(=O)c3ccc4nc(N5CCCCC5)sc4c3)CC2)cc1 ZINC000008610251 524424768 /nfs/dbraw/zinc/42/47/68/524424768.db2.gz MTXKHMLSLBWAIO-UHFFFAOYSA-N 1 0 493.677 4.237 50 10 JICARO Cc1cccc(Sc2nccnc2SCC(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)c1 ZINC000033289088 524811929 /nfs/dbraw/zinc/81/19/29/524811929.db2.gz VLRQVCQXJVAZME-UHFFFAOYSA-N 1 0 479.675 4.097 50 10 JICARO COc1ccc2ccc(O)c(C[NH+]3CCN(CC(=O)Nc4ccccc4C(F)(F)F)CC3)c2c1 ZINC000022791574 525648815 /nfs/dbraw/zinc/64/88/15/525648815.db2.gz BXQHHHFOHKEDKQ-UHFFFAOYSA-N 1 0 473.495 4.329 50 10 JICARO COc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCCC2)cc1Cl ZINC000009138358 554933642 /nfs/dbraw/zinc/93/36/42/554933642.db2.gz LVUHUVYXKZBQSN-HSZRJFAPSA-N 1 0 485.028 4.013 50 10 JICARO CN1CCCc2cc([C@@H](CNC(=O)C(=O)Nc3ccccc3Cl)[NH+]3CCCCC3)ccc21 ZINC000009165186 554950743 /nfs/dbraw/zinc/95/07/43/554950743.db2.gz ZGKVLXUUQGYZOP-HSZRJFAPSA-N 1 0 455.002 4.004 50 10 JICARO O=C1c2ccccc2-c2onc3c2c1c(N1CCOCC1)cc3N1CC[NH+](C2CCCCC2)CC1 ZINC000009641556 555352428 /nfs/dbraw/zinc/35/24/28/555352428.db2.gz KESBNXGNFLHJQP-UHFFFAOYSA-N 1 0 472.589 4.331 50 10 JICARO C[NH+](C)CCCNc1cc(N2CCN(c3ccccn3)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000020322483 555770845 /nfs/dbraw/zinc/77/08/45/555770845.db2.gz DKQPSLLARRMJEQ-UHFFFAOYSA-N 1 0 482.588 4.124 50 10 JICARO O=C(NC[C@H]1CCCO1)c1cc2cc(C3(O)CC[NH+](Cc4cc(Cl)ccc4O)CC3)ccc2o1 ZINC000015007091 555851649 /nfs/dbraw/zinc/85/16/49/555851649.db2.gz DOJBLMLPAGTTFR-OAQYLSRUSA-N 1 0 484.980 4.184 50 10 JICARO CN1CCCc2cc(CNC(=O)c3ccc(C[NH+]4CCC(Cc5ccccc5)CC4)[nH]c3=O)ccc21 ZINC000012247895 555947258 /nfs/dbraw/zinc/94/72/58/555947258.db2.gz BJLNVCSYHLGWIK-UHFFFAOYSA-N 1 0 484.644 4.142 50 10 JICARO O[C@@]1(c2ccc(Br)cc2)CN(c2ccc(Br)cc2)C2=[N+]1CCCS2 ZINC000012574606 556074634 /nfs/dbraw/zinc/07/46/34/556074634.db2.gz KLZVJIJSXJUTBB-GOSISDBHSA-N 1 0 469.222 4.382 50 10 JICARO Cc1cc([C@H]2NC(=[NH2+])Nc3nc4ccccc4n32)c(C)n1-c1ccc(I)cc1 ZINC000025336441 556209459 /nfs/dbraw/zinc/20/94/59/556209459.db2.gz AACCLWNDEMJBPD-IBGZPJMESA-N 1 0 482.329 4.145 50 10 JICARO COc1ccc(N2CCN(c3nccc4ccc(C(=O)NCC[NH+]5CCCCCC5)cc43)CC2)cc1 ZINC000065002087 524439373 /nfs/dbraw/zinc/43/93/73/524439373.db2.gz ODKAWQSFZYYJQR-UHFFFAOYSA-N 1 0 487.648 4.176 50 10 JICARO C[C@H](Cc1cncs1)[NH2+]C1CCN(c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)CC1 ZINC000012246639 524765284 /nfs/dbraw/zinc/76/52/84/524765284.db2.gz BCTFZSMFFVZZGY-QGZVFWFLSA-N 1 0 474.627 4.273 50 10 JICARO COc1cccc(C[NH+]2CCC([C@]3(Cc4ccccc4Cl)NC(=O)N(CC4CC4)C3=O)CC2)c1O ZINC000014882454 525936411 /nfs/dbraw/zinc/93/64/11/525936411.db2.gz VJAHDOWQARIAAR-MHZLTWQESA-N 1 0 498.023 4.210 50 10 JICARO Cc1[nH]c2ccc(NC=C3C(=O)N(c4ccc(I)cc4)N=C3C)cc2[nH+]1 ZINC000008430167 554583240 /nfs/dbraw/zinc/58/32/40/554583240.db2.gz PNGMDRAMLIFCDG-MHWRWJLKSA-N 1 0 457.275 4.194 50 10 JICARO CCOc1ccccc1N1CCN(C(=O)C2CC[NH+](Cc3ccc(N(CC)CC)cc3)CC2)CC1 ZINC000009849761 555552017 /nfs/dbraw/zinc/55/20/17/555552017.db2.gz YIKQCWGKVPVQOA-UHFFFAOYSA-N 1 0 478.681 4.492 50 10 JICARO COc1cc(C[C@H]2CC(C[NH2+][C@H](C)c3ccc(N4CCCCC4)cc3)=NO2)c(OC)c2c1OCO2 ZINC000015084036 555874342 /nfs/dbraw/zinc/87/43/42/555874342.db2.gz XBBRUIHTLGOVOW-JPYJTQIMSA-N 1 0 481.593 4.461 50 10 JICARO O=S(=O)(c1cccc2cccnc21)N1CCN(c2c3ccccc3[nH+]c3ccccc32)CC1 ZINC000012360148 555956851 /nfs/dbraw/zinc/95/68/51/555956851.db2.gz SDVZOOQBPYTHMY-UHFFFAOYSA-N 1 0 454.555 4.447 50 10 JICARO CCc1cc(-c2n[nH]c(C)c2-c2nc3ccccc3s2)c(O)c(C[NH+]2CCN(C)CC2)c1O ZINC000022854538 555960910 /nfs/dbraw/zinc/96/09/10/555960910.db2.gz QMGAOHKENZPTEM-UHFFFAOYSA-N 1 0 463.607 4.383 50 10 JICARO CC[NH+]1CCN(Cc2c3c(ccc2O)oc(C)c3C(=O)Nc2ccc(OC)c(Cl)c2)CC1 ZINC000019794026 556373602 /nfs/dbraw/zinc/37/36/02/556373602.db2.gz XHVIFIAEPGYHBH-UHFFFAOYSA-N 1 0 457.958 4.499 50 10 JICARO CCN(CC)c1ccc(CN(CC[NH+](C)C)C(=O)Nc2ccc(C)cc2)c(OS(=O)(=O)CC)c1 ZINC000034921764 569672590 /nfs/dbraw/zinc/67/25/90/569672590.db2.gz YDHWVLJLATUANL-UHFFFAOYSA-N 1 0 490.670 4.165 50 10 JICARO CC(=O)O[C@H]1[C@H]([NH+]2CCCCC2)c2c(O)c(/C=C/C(=O)N3CCCCC3)ccc2OC1(C)C ZINC000004016732 194369960 /nfs/dbraw/zinc/36/99/60/194369960.db2.gz FRDWBYRDTKNHAO-ZNQQNMFPSA-N 1 0 456.583 4.048 50 10 biogenic JICARO CCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CC[NH+](C/C=C/c1ccc(N(C)C)cc1)CC2 ZINC000014733365 521525189 /nfs/dbraw/zinc/52/51/89/521525189.db2.gz MNFIDWVZLPLJSN-BQYQJAHWSA-N 1 0 472.633 4.052 50 10 JICARO COc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCCC2)cc1Cl ZINC000009138361 554933534 /nfs/dbraw/zinc/93/35/34/554933534.db2.gz LVUHUVYXKZBQSN-QHCPKHFHSA-N 1 0 485.028 4.013 50 10 JICARO O=C1C(=CNC2CC[NH+](Cc3ccccc3)CC2)C(=O)N(c2ccccc2)C(=S)N1c1ccccc1 ZINC000020024590 555602616 /nfs/dbraw/zinc/60/26/16/555602616.db2.gz KZLOGYUHMYMPKI-UHFFFAOYSA-N 1 0 496.636 4.489 50 10 JICARO COc1ccc(N2CC[NH+](CCCNC(=O)c3ccc(N4CCc5ccccc54)s3)CC2)cc1 ZINC000015732275 555976764 /nfs/dbraw/zinc/97/67/64/555976764.db2.gz NEOKXZPPNUFBDX-UHFFFAOYSA-N 1 0 476.646 4.393 50 10 JICARO C[N@H+](C[C@@H]1COCCO1)C1CCN(c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)CC1 ZINC000012571909 556073813 /nfs/dbraw/zinc/07/38/13/556073813.db2.gz WXHFFEBUNWFTMR-HSZRJFAPSA-N 1 0 477.527 4.274 50 10 JICARO CCOc1cccc([C@@H]2CC(c3ccc(Br)cc3)=NC3(CC[NH+](C)CC3)N2)c1O ZINC000065298365 569670740 /nfs/dbraw/zinc/67/07/40/569670740.db2.gz JBGDMFXSZREIAG-FQEVSTJZSA-N 1 0 458.400 4.499 50 10 biogenic JICARO COc1cc(OC)cc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)[N@@H+]2CCc3ccccc3C2)c1 ZINC000035560534 569704135 /nfs/dbraw/zinc/70/41/35/569704135.db2.gz WZAKSVQZMWASEQ-MHZLTWQESA-N 1 0 459.590 4.299 50 10 JICARO Cc1c2ccc([O-])c(C[N@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)c2oc(=O)c1-c1ccccc1 ZINC000217537793 569880247 /nfs/dbraw/zinc/88/02/47/569880247.db2.gz DWWWCPBCEMNQEB-AZUAARDMSA-N 1 0 454.526 4.255 50 10 JICARO COc1ccc(Cl)cc1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)[NH+]1CCCCC1 ZINC000009165179 194576970 /nfs/dbraw/zinc/57/69/70/194576970.db2.gz KMRDQTCHYITFCX-QHCPKHFHSA-N 1 0 485.028 4.013 50 10 JICARO CCN(CC)c1ccc(CN2C[C@@H]([NH2+]Cc3cccc(C)c3)C[C@H]2C(=O)NCc2cccnc2)cc1 ZINC000020455507 520895777 /nfs/dbraw/zinc/89/57/77/520895777.db2.gz BHWPPLOAPAHADV-YTMVLYRLSA-N 1 0 485.676 4.285 50 10 JICARO C[NH+]1CCN(c2ccc(CNC(=O)Cn3ccc4c3ccnc4SCc3ccccc3)cc2)CC1 ZINC000033298623 523926201 /nfs/dbraw/zinc/92/62/01/523926201.db2.gz LVSIXQUZPQMJAZ-UHFFFAOYSA-N 1 0 485.657 4.397 50 10 JICARO CCOc1cc(Br)cc([C@@H]2Nc3sc4c(c3C(=O)N2)CC[N@@H+](CC)C4)c1O ZINC000008928022 554825669 /nfs/dbraw/zinc/82/56/69/554825669.db2.gz ITGNOEWLAFAIOO-KRWDZBQOSA-N 1 0 452.374 4.422 50 10 JICARO CCOc1cc(C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)[NH+]2CCCC2)cc(OCC)c1OCC ZINC000008963345 554838269 /nfs/dbraw/zinc/83/82/69/554838269.db2.gz DSIUTNYJFXHHOI-DEOSSOPVSA-N 1 0 481.637 4.442 50 10 JICARO COC(=O)c1cc2ccccc2c(C[NH+]2CCC(C(=O)N3CCc4ccccc4C3)CC2)c1O ZINC000013000111 556192775 /nfs/dbraw/zinc/19/27/75/556192775.db2.gz WBPARRCXMXOTTI-UHFFFAOYSA-N 1 0 458.558 4.129 50 10 JICARO CCOc1ccc([C@H]([NH2+]CC(=O)N2CCN(c3ccc(OC)cc3)CC2)C(C)C)cc1OCC ZINC000027380412 556277695 /nfs/dbraw/zinc/27/76/95/556277695.db2.gz BBGAHJZDVPRSGX-HHHXNRCGSA-N 1 0 469.626 4.128 50 10 JICARO COc1cccc(C(=O)Nc2ccc(N3CCC[N@H+](Cc4ccc(N(C)C)cc4)CC3)nc2)c1 ZINC000034681790 569643632 /nfs/dbraw/zinc/64/36/32/569643632.db2.gz FGDPPAJHLKJOPD-UHFFFAOYSA-N 1 0 459.594 4.121 50 10 JICARO COc1cccc(C[C@H](C2CC[NH+](Cc3c(O)cccc3OC)CC2)N(C)C(=O)c2ccccn2)c1 ZINC000014987183 526076895 /nfs/dbraw/zinc/07/68/95/526076895.db2.gz LCAZRLGDMUJQHP-AREMUKBSSA-N 1 0 489.616 4.400 50 10 JICARO CCOc1cccc(C[NH+]2CCC([C@@H](Cc3ccccc3)N(C)C(=O)c3cc(C)nn3C)CC2)c1O ZINC000012037365 555890411 /nfs/dbraw/zinc/89/04/11/555890411.db2.gz LOLCGGOFSLDMLW-RUZDIDTESA-N 1 0 490.648 4.428 50 10 JICARO CCOc1cccc(C[NH+]2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3cc(C)nn3C)CC2)c1O ZINC000012037368 555890441 /nfs/dbraw/zinc/89/04/41/555890441.db2.gz LOLCGGOFSLDMLW-VWLOTQADSA-N 1 0 490.648 4.428 50 10 JICARO O[C@]1(c2ccc(Br)cc2)CN(c2ccc(Br)cc2)C2=[N+]1CCCS2 ZINC000012574613 556074566 /nfs/dbraw/zinc/07/45/66/556074566.db2.gz KLZVJIJSXJUTBB-SFHVURJKSA-N 1 0 469.222 4.382 50 10 JICARO CN1c2ccccc2[C@@]2(C1=O)[N@H+](C)C[C@H](c1cccs1)[C@@]21SC(=S)N(Cc2ccco2)C1=O ZINC000034828948 569662988 /nfs/dbraw/zinc/66/29/88/569662988.db2.gz DUBALWYGBWSREQ-CQLNOVPUSA-N 1 0 495.651 4.041 50 10 JICARO CC[NH+]1CCN(c2ccc(NC(=O)COC(=O)c3cc(C)n(-c4ccc(C)cc4)c3C)cc2)CC1 ZINC000014901617 521698208 /nfs/dbraw/zinc/69/82/08/521698208.db2.gz XGQZRIQMNPSXKV-UHFFFAOYSA-N 1 0 474.605 4.340 50 10 JICARO COc1ccc(O)c(C[N@H+]2CCc3nnc([C@H](CC(C)C)NC(=O)c4cc(C)cc(C)c4)n3CC2)c1 ZINC000014888586 524748166 /nfs/dbraw/zinc/74/81/66/524748166.db2.gz PPKULHRNQJSJSE-DEOSSOPVSA-N 1 0 491.636 4.185 50 10 JICARO CCOc1cc(Br)cc([C@H]2Nc3sc4c(c3C(=O)N2)CC[N@@H+](CC)C4)c1O ZINC000008928024 554825686 /nfs/dbraw/zinc/82/56/86/554825686.db2.gz ITGNOEWLAFAIOO-QGZVFWFLSA-N 1 0 452.374 4.422 50 10 JICARO Cc1cc(C)c(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCCC2)c(C)c1 ZINC000009138469 554933939 /nfs/dbraw/zinc/93/39/39/554933939.db2.gz KGRMRCVVIQBENX-RUZDIDTESA-N 1 0 462.638 4.276 50 10 JICARO Cc1cc(C)c(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCCC2)c(C)c1 ZINC000009138465 554933946 /nfs/dbraw/zinc/93/39/46/554933946.db2.gz KGRMRCVVIQBENX-VWLOTQADSA-N 1 0 462.638 4.276 50 10 JICARO Cc1ccc2nc(NC3CC(C)(C)[NH2+]C(C)(C)C3)c(/C=C3/SC(=S)N(C(C)C)C3=O)c(=O)n2c1 ZINC000015379114 555901575 /nfs/dbraw/zinc/90/15/75/555901575.db2.gz HWWHFUJPFCASHI-VCHYOVAHSA-N 1 0 499.706 4.334 50 10 JICARO COc1ccc(N2CCN(C(=O)C3CC[NH+](Cc4cn(C)c5ccc(Cl)cc45)CC3)CC2)cc1 ZINC000035562278 569704777 /nfs/dbraw/zinc/70/47/77/569704777.db2.gz HGWZSTFXISYTIP-UHFFFAOYSA-N 1 0 481.040 4.401 50 10 JICARO COc1ccc(N2CC[NH+](CCCNC(=O)c3cc(-c4cccnc4)nc4ccccc43)CC2)cc1 ZINC000009919426 195023438 /nfs/dbraw/zinc/02/34/38/195023438.db2.gz GUJWAUUIKZIDSH-UHFFFAOYSA-N 1 0 481.600 4.248 50 10 JICARO CN1CCCc2cc([C@H](CNC(=O)c3ccc(-c4ccccc4)cc3)N3CC[NH+](C)CC3)ccc21 ZINC000022734837 523918169 /nfs/dbraw/zinc/91/81/69/523918169.db2.gz PBIOZJUIHDMLFL-LJAQVGFWSA-N 1 0 468.645 4.455 50 10 JICARO COc1ccc(N2CCN(c3nccc4ccc(C(=O)NCC[N@@H+]5CCCC[C@H]5C)cc43)CC2)cc1 ZINC000065002092 524439325 /nfs/dbraw/zinc/43/93/25/524439325.db2.gz NUHZXHPBALISQF-JOCHJYFZSA-N 1 0 487.648 4.174 50 10 JICARO CN1CCCc2cc([C@H](CNC(=O)C(=O)Nc3ccccc3Cl)[NH+]3CCCCC3)ccc21 ZINC000009165191 554950762 /nfs/dbraw/zinc/95/07/62/554950762.db2.gz ZGKVLXUUQGYZOP-QHCPKHFHSA-N 1 0 455.002 4.004 50 10 JICARO CCC[C@]1(C2CC[NH+](Cc3ccc(N(CC)CC)cc3)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O ZINC000011790766 555826942 /nfs/dbraw/zinc/82/69/42/555826942.db2.gz SZFUNHHUFFSPMQ-SHQCIBLASA-N 1 0 470.658 4.015 50 10 JICARO COc1ccc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)[N@@H+]2CCc3ccccc3C2)cc1OC ZINC000016914292 556178207 /nfs/dbraw/zinc/17/82/07/556178207.db2.gz WXAXMMFBKNOAIO-RUZDIDTESA-N 1 0 459.590 4.299 50 10 JICARO CCN(CC)c1ccc(CN2C[C@@H]([NH2+]Cc3ccc(F)cc3)C[C@H]2C(=O)NCc2cccnc2)cc1 ZINC000032586985 556447231 /nfs/dbraw/zinc/44/72/31/556447231.db2.gz YVWUWCCAKLAWQP-XCZPVHLTSA-N 1 0 489.639 4.116 50 10 JICARO CCC[N@H+](Cc1c(C)nn(-c2ccc(F)cc2)c1N1CCN(C)CC1)Cc1ccccc1O ZINC000034836451 569665700 /nfs/dbraw/zinc/66/57/00/569665700.db2.gz FXSRREHOQHLQLS-UHFFFAOYSA-N 1 0 451.590 4.189 50 10 JICARO CCOc1cccc([C@H]2CC(c3ccc(Br)cc3)=NC3(CC[NH+](C)CC3)N2)c1O ZINC000065298367 569670703 /nfs/dbraw/zinc/67/07/03/569670703.db2.gz JBGDMFXSZREIAG-HXUWFJFHSA-N 1 0 458.400 4.499 50 10 biogenic JICARO CC[NH+]1CCC2(CC1)N=C(c1ccc3c(c1)OCO3)C[C@H](c1cc(Br)ccc1O)N2 ZINC000065298147 569670719 /nfs/dbraw/zinc/67/07/19/569670719.db2.gz LKNWMWXCEXRFJZ-LJQANCHMSA-N 1 0 472.383 4.219 50 10 biogenic JICARO COc1ccccc1OCC(=O)NC[C@@H](c1ccc(N(C)C)cc1)[N@@H+]1CCc2ccccc2C1 ZINC000035560572 569704155 /nfs/dbraw/zinc/70/41/55/569704155.db2.gz FYNRVUZZWWMVPS-VWLOTQADSA-N 1 0 459.590 4.056 50 10 JICARO CN1CCCc2cc([C@H](CNC(=O)Cc3ccc(-c4ccccc4)cc3)N3CC[NH+](C)CC3)ccc21 ZINC000022734788 523918077 /nfs/dbraw/zinc/91/80/77/523918077.db2.gz DOTGWYGYZDUIOC-PMERELPUSA-N 1 0 482.672 4.383 50 10 JICARO COc1ccc(O)c(C[NH+]2CCC([C@@]3(Cc4ccccc4Cl)NC(=O)N(CC4CC4)C3=O)CC2)c1 ZINC000014988294 524737497 /nfs/dbraw/zinc/73/74/97/524737497.db2.gz BWGFCEHXMATXGR-HHHXNRCGSA-N 1 0 498.023 4.210 50 10 JICARO COc1cc(C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCCC2)cc(OC)c1OC ZINC000009137321 554933096 /nfs/dbraw/zinc/93/30/96/554933096.db2.gz KSMASIHFMPKAIX-HSZRJFAPSA-N 1 0 467.610 4.052 50 10 JICARO O=C([C@@H]1CC12CC[NH+](Cc1ccc(N3CCCC3)cc1)CC2)N1CCN(Cc2ccccc2)CC1 ZINC000012056711 555898826 /nfs/dbraw/zinc/89/88/26/555898826.db2.gz KGESDJKPDPCJNU-NDEPHWFRSA-N 1 0 472.677 4.233 50 10 JICARO CC(=O)O[C@@H]1[C@H]([NH+]2CCCCC2)c2c(O)c(/C=C/C(=O)N3CCCCC3)ccc2OC1(C)C ZINC000000676886 553750420 /nfs/dbraw/zinc/75/04/20/553750420.db2.gz FRDWBYRDTKNHAO-CQUZACSDSA-N 1 0 456.583 4.048 50 10 biogenic JICARO Cc1c(Cl)cccc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)[NH+]1CCCCC1 ZINC000009138456 554933842 /nfs/dbraw/zinc/93/38/42/554933842.db2.gz SSEYIBJJOQDDOT-XMMPIXPASA-N 1 0 469.029 4.313 50 10 JICARO COc1cccc(C[N@H+]2CCc3nnc([C@@H](CC(C)C)NC(=O)c4cc(C)cc(C)c4)n3CC2)c1O ZINC000011880226 555848285 /nfs/dbraw/zinc/84/82/85/555848285.db2.gz XEUPSPLTCCVSOP-HSZRJFAPSA-N 1 0 491.636 4.185 50 10 JICARO COc1ccc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)[N@@H+]2CCc3ccccc3C2)cc1OC ZINC000016914297 556178241 /nfs/dbraw/zinc/17/82/41/556178241.db2.gz WXAXMMFBKNOAIO-VWLOTQADSA-N 1 0 459.590 4.299 50 10 JICARO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3O)CC2)nc1)c1ccccc1C(F)(F)F ZINC000034681595 569643292 /nfs/dbraw/zinc/64/32/92/569643292.db2.gz BFLINSZGQJNDHH-UHFFFAOYSA-N 1 0 456.468 4.381 50 10 JICARO CCOc1cccc([C@@H]2CC(c3ccc4c(c3)OCO4)=NC3(CC[NH+](C(C)C)CC3)N2)c1O ZINC000065298425 569670822 /nfs/dbraw/zinc/67/08/22/569670822.db2.gz BZFNZXLTIYBBGC-NRFANRHFSA-N 1 0 451.567 4.244 50 10 biogenic JICARO Cc1[nH]c2ccc(NC=C3C(=O)N(c4ccc(I)cc4)N=C3C)cc2[nH+]1 ZINC000102959872 569829951 /nfs/dbraw/zinc/82/99/51/569829951.db2.gz PNGMDRAMLIFCDG-YBEGLDIGSA-N 1 0 457.275 4.194 50 10 JICARO CN1CCCc2cc([C@@H](CNC(=O)c3ccc(-c4ccccc4)cc3)N3CC[NH+](C)CC3)ccc21 ZINC000022734840 523919425 /nfs/dbraw/zinc/91/94/25/523919425.db2.gz PBIOZJUIHDMLFL-GDLZYMKVSA-N 1 0 468.645 4.455 50 10 JICARO CN1CCc2cc([C@@H](CNC(=O)c3ccc(-c4ccccc4)cc3)N3CC[NH+](C)CC3)ccc21 ZINC000022733780 523997916 /nfs/dbraw/zinc/99/79/16/523997916.db2.gz QLOYWLFAMMKUML-MUUNZHRXSA-N 1 0 454.618 4.064 50 10 JICARO COc1cccc(C[NH+]2CCC([C@@]3(CC(C)C)NC(=O)N(CCc4cccs4)C3=O)CC2)c1O ZINC000012191443 555938778 /nfs/dbraw/zinc/93/87/78/555938778.db2.gz KAQCZVVHLTVQCT-AREMUKBSSA-N 1 0 485.650 4.254 50 10 JICARO COc1ccc(O)c(C[NH+]2CCC([C@]3(Cc4ccc(F)cc4)NC(=O)N(C4CCCC4)C3=O)CC2)c1 ZINC000014990979 524737524 /nfs/dbraw/zinc/73/75/24/524737524.db2.gz KRFXQEVTWBLOIO-NDEPHWFRSA-N 1 0 495.595 4.228 50 10 JICARO CSc1cccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCCC2)c1 ZINC000009138157 554933387 /nfs/dbraw/zinc/93/33/87/554933387.db2.gz ITCHAFRHOWNIMI-XMMPIXPASA-N 1 0 466.651 4.073 50 10 JICARO CN1CCCc2cc([C@H](CNC(=O)C(=O)Nc3ccc(C(F)(F)F)cc3)[NH+]3CCCCC3)ccc21 ZINC000009138334 554933623 /nfs/dbraw/zinc/93/36/23/554933623.db2.gz VHNXTEZJGUYOCA-QHCPKHFHSA-N 1 0 488.554 4.370 50 10 JICARO O=S(=O)(Nc1cccc(N2CCC([NH2+]C[C@@H]3OCCc4ccccc43)CC2)c1)c1ccc(F)cc1 ZINC000012151584 555924431 /nfs/dbraw/zinc/92/44/31/555924431.db2.gz MFVYRYDWVIDHBB-MHZLTWQESA-N 1 0 495.620 4.499 50 10 JICARO CO[C@H]1[C@H](NC(=O)Cc2cccs2)c2ccccc2C12CC[NH+](Cc1ccccc1O)CC2 ZINC000012165453 555932847 /nfs/dbraw/zinc/93/28/47/555932847.db2.gz CWRHNVJFJSKJHY-FTJBHMTQSA-N 1 0 462.615 4.416 50 10 JICARO COc1cc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)[N@@H+]2CCc3ccccc3C2)cc(OC)c1OC ZINC000016914226 556178223 /nfs/dbraw/zinc/17/82/23/556178223.db2.gz PPQRLEPRCABVMO-RUZDIDTESA-N 1 0 489.616 4.308 50 10 JICARO CCCCOc1ccc(NC(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CC[NH+](C)CC2)cc1 ZINC000022418629 520888807 /nfs/dbraw/zinc/88/88/07/520888807.db2.gz RNWLZZXXJQYMPO-VWLOTQADSA-N 1 0 453.631 4.042 50 10 JICARO CN(C(=O)c1ccn(C)n1)[C@@H](Cc1ccccc1)C1CC[NH+](Cc2cc(Cl)ccc2O)CC1 ZINC000014882260 523952759 /nfs/dbraw/zinc/95/27/59/523952759.db2.gz NDOSNVVMILEAKJ-DEOSSOPVSA-N 1 0 467.013 4.375 50 10 JICARO CN1CCCc2cc([C@@H](CNC(=O)C(=O)Nc3ccc(C(F)(F)F)cc3)[NH+]3CCCCC3)ccc21 ZINC000009138331 554933559 /nfs/dbraw/zinc/93/35/59/554933559.db2.gz VHNXTEZJGUYOCA-HSZRJFAPSA-N 1 0 488.554 4.370 50 10 JICARO CC[NH+]1CCN(c2cc(C)c3cc(NC(=O)/C=C/c4cc(OC)ccc4OC)ccc3n2)CC1 ZINC000020108659 555643739 /nfs/dbraw/zinc/64/37/39/555643739.db2.gz PHAQBDGKGRNDKW-IZZDOVSWSA-N 1 0 460.578 4.354 50 10 JICARO COc1ccc(N2CCN(C(=O)COc3ccc(-c4ccccc4)cc3C[NH+](C)C)CC2)cc1 ZINC000299766398 570175208 /nfs/dbraw/zinc/17/52/08/570175208.db2.gz DEPMUSYAPQFDLU-UHFFFAOYSA-N 1 0 459.590 4.151 50 10 JICARO CC[NH+]1CCC2(CC1)N=C(c1ccc(Br)cc1)C[C@@H](c1cccc(OC)c1O)N2 ZINC000065298214 517655146 /nfs/dbraw/zinc/65/51/46/517655146.db2.gz WXAQGIXWVYLZIT-FQEVSTJZSA-N 1 0 458.400 4.499 50 10 biogenic JICARO COc1ccc(N2CCN(c3nccc4ccc(C(=O)NCC[N@@H+]5CCCC[C@@H]5C)cc43)CC2)cc1 ZINC000065002095 524438373 /nfs/dbraw/zinc/43/83/73/524438373.db2.gz NUHZXHPBALISQF-QFIPXVFZSA-N 1 0 487.648 4.174 50 10 JICARO COc1ccc(O)c(C[NH+]2CCC([C@@]3(Cc4ccc(F)cc4)NC(=O)N(C4CCCC4)C3=O)CC2)c1 ZINC000014990977 524736029 /nfs/dbraw/zinc/73/60/29/524736029.db2.gz KRFXQEVTWBLOIO-MUUNZHRXSA-N 1 0 495.595 4.228 50 10 JICARO COc1ccc(O)c(C[NH+]2CCC([C@]3(Cc4ccccc4Cl)NC(=O)N(CC4CC4)C3=O)CC2)c1 ZINC000014988297 524738963 /nfs/dbraw/zinc/73/89/63/524738963.db2.gz BWGFCEHXMATXGR-MHZLTWQESA-N 1 0 498.023 4.210 50 10 JICARO COc1cccc(C[C@@H](C2CC[NH+](Cc3c(O)cccc3OC)CC2)N(C)C(=O)c2ccccn2)c1 ZINC000014987181 526072805 /nfs/dbraw/zinc/07/28/05/526072805.db2.gz LCAZRLGDMUJQHP-SANMLTNESA-N 1 0 489.616 4.400 50 10 JICARO CN1CCCc2cc([C@@H](CNC(=O)C(=O)Nc3cccc(C(F)(F)F)c3)[NH+]3CCCCC3)ccc21 ZINC000009165292 554950826 /nfs/dbraw/zinc/95/08/26/554950826.db2.gz VLNNJAZWWFLCRY-HSZRJFAPSA-N 1 0 488.554 4.370 50 10 JICARO COc1ccc(N2CC[NH+](CCCNC(=O)c3oc(=O)c4ccccc4c3-c3ccccc3)CC2)cc1 ZINC000009505220 555289733 /nfs/dbraw/zinc/28/97/33/555289733.db2.gz FKDGLMADUHAJEE-UHFFFAOYSA-N 1 0 497.595 4.411 50 10 JICARO CCOc1cccc(C[NH+]2CCC3(CC2)C(=O)N(Cc2ccc(OC)cc2)C(=O)N3CC(C)C)c1O ZINC000014533790 555821928 /nfs/dbraw/zinc/82/19/28/555821928.db2.gz KKDDTUMVVFDLGZ-UHFFFAOYSA-N 1 0 495.620 4.255 50 10 JICARO CCOc1ccc([C@@H]([NH2+]CC(=O)N2CCN(c3ccc(OC)cc3)CC2)C(C)C)cc1OCC ZINC000027380408 556277779 /nfs/dbraw/zinc/27/77/79/556277779.db2.gz BBGAHJZDVPRSGX-MHZLTWQESA-N 1 0 469.626 4.128 50 10 JICARO CN(C)c1ccc(C[NH+]2CCN(c3ccc(NC(=O)Nc4ccc(F)cc4F)cn3)CC2)cc1 ZINC000034682037 569643737 /nfs/dbraw/zinc/64/37/37/569643737.db2.gz NWCRSIPYAMITBT-UHFFFAOYSA-N 1 0 466.536 4.392 50 10 JICARO Cc1cccc(S(=O)(=O)N(c2ccc3c(c2)OCO3)C2CC[NH+](Cc3ccccc3O)CC2)c1 ZINC000034683992 569644781 /nfs/dbraw/zinc/64/47/81/569644781.db2.gz DRXABOSTTSCLTP-UHFFFAOYSA-N 1 0 480.586 4.289 50 10 JICARO CCOc1cccc([C@H]2CC(c3ccc4c(c3)OCO4)=NC3(CC[NH+](C(C)C)CC3)N2)c1O ZINC000065298430 569670837 /nfs/dbraw/zinc/67/08/37/569670837.db2.gz BZFNZXLTIYBBGC-OAQYLSRUSA-N 1 0 451.567 4.244 50 10 biogenic JICARO CC(C)CCN1C(=O)N(Cc2cccnc2)C(=O)C12CC[NH+](Cc1cc(Cl)ccc1O)CC2 ZINC000014746282 519653230 /nfs/dbraw/zinc/65/32/30/519653230.db2.gz RJIPVIUJPAUBMT-UHFFFAOYSA-N 1 0 471.001 4.286 50 10 JICARO CC(=O)O[C@@H]1[C@H]([NH+]2CCCCC2)c2c(O)c(/C=C\C(=O)N3CCCCC3)ccc2OC1(C)C ZINC000006073941 519757486 /nfs/dbraw/zinc/75/74/86/519757486.db2.gz FRDWBYRDTKNHAO-YPCUSZHPSA-N 1 0 456.583 4.048 50 10 JICARO CN(C)c1ccc([C@@H](CNC(=O)Nc2ccc3c(c2)OCO3)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000022419182 522242373 /nfs/dbraw/zinc/24/23/73/522242373.db2.gz DFVGAKRLKODCHQ-XMMPIXPASA-N 1 0 458.562 4.402 50 10 JICARO CCOC(=O)C1CCN(c2cc(NCCC[NH+](C)C)c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000020322470 555770691 /nfs/dbraw/zinc/77/06/91/555770691.db2.gz BKQPEJKWSKGKLQ-UHFFFAOYSA-N 1 0 476.577 4.182 50 10 JICARO CN1CCCc2cc(CNC(=O)c3ccc(C[NH+]4CCC(c5ccccc5)CC4)[nH]c3=O)ccc21 ZINC000012152269 555925987 /nfs/dbraw/zinc/92/59/87/555925987.db2.gz BOKUNSDDOYCGGU-UHFFFAOYSA-N 1 0 470.617 4.067 50 10 JICARO COc1ccccc1C(=O)Nc1cccc(N2CCC([NH+]3CCC(O)(c4ccccn4)CC3)CC2)c1 ZINC000012455766 555981138 /nfs/dbraw/zinc/98/11/38/555981138.db2.gz FCYQGGBYBLPJSZ-UHFFFAOYSA-N 1 0 486.616 4.295 50 10 JICARO CN(C)c1ccc([C@H](CNC(=O)c2cc3ccccc3oc2=O)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000016914250 556178366 /nfs/dbraw/zinc/17/83/66/556178366.db2.gz NECQDSCACFRYEW-SANMLTNESA-N 1 0 467.569 4.388 50 10 JICARO CN1c2ccccc2[C@@]2(C1=O)[N@H+](C)C[C@@H](c1cccs1)[C@@]21SC(=S)N(Cc2ccco2)C1=O ZINC000034828949 569662969 /nfs/dbraw/zinc/66/29/69/569662969.db2.gz DUBALWYGBWSREQ-DPSWKAHMSA-N 1 0 495.651 4.041 50 10 JICARO CCOc1ccc(C2=NC3(CC[NH+](C)CC3)N[C@H](c3cc(Br)ccc3O)C2)cc1 ZINC000065298112 520930577 /nfs/dbraw/zinc/93/05/77/520930577.db2.gz YZCRPHLONGEJHM-NRFANRHFSA-N 1 0 458.400 4.499 50 10 biogenic JICARO O=C(Nc1ccc2nccnc2c1)[C@@H]1C[C@@H](Sc2ccccn2)C[N@H+]1Cc1ccccc1O ZINC000014975123 527301866 /nfs/dbraw/zinc/30/18/66/527301866.db2.gz UXCWPMIZWKKXCA-KNQAVFIVSA-N 1 0 457.559 4.104 50 10 JICARO Cc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCCC2)cc1Cl ZINC000009165243 554950834 /nfs/dbraw/zinc/95/08/34/554950834.db2.gz AMXFVRVUBXTZDG-DEOSSOPVSA-N 1 0 469.029 4.313 50 10 JICARO CCC[C@]1(C2CC[NH+](Cc3ccc(N(CC)CC)cc3)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O ZINC000011790764 555826912 /nfs/dbraw/zinc/82/69/12/555826912.db2.gz SZFUNHHUFFSPMQ-RPLLCQBOSA-N 1 0 470.658 4.015 50 10 JICARO O=C1N(Cc2ccccc2)C(=O)C2(CC[NH+](Cc3ccccc3O)CC2)N1CCc1ccccc1 ZINC000014538303 555827748 /nfs/dbraw/zinc/82/77/48/555827748.db2.gz UQSVKPLMRTVASA-UHFFFAOYSA-N 1 0 469.585 4.434 50 10 JICARO COc1cc(C[C@@H]2CC(C[NH2+][C@H](C)c3ccc(N4CCCCC4)cc3)=NO2)c(OC)c2c1OCO2 ZINC000015084034 555874230 /nfs/dbraw/zinc/87/42/30/555874230.db2.gz XBBRUIHTLGOVOW-WZONZLPQSA-N 1 0 481.593 4.461 50 10 JICARO COc1ccc(N2CC[NH+](CCCNC(=O)c3cc(-c4ccco4)nn3-c3ccccc3)CC2)cc1 ZINC000024757448 556150621 /nfs/dbraw/zinc/15/06/21/556150621.db2.gz GXFXKYWYJLPUMO-UHFFFAOYSA-N 1 0 485.588 4.083 50 10 JICARO COc1ccc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)[N@@H+]2CCc3ccccc3C2)c(OC)c1 ZINC000016914419 556178594 /nfs/dbraw/zinc/17/85/94/556178594.db2.gz MVTYODTZSOZUFP-SANMLTNESA-N 1 0 459.590 4.299 50 10 JICARO Cc1cc([C@@H]2NC(=[NH2+])Nc3nc4ccccc4n32)c(C)n1-c1ccc(I)cc1 ZINC000025336437 556209369 /nfs/dbraw/zinc/20/93/69/556209369.db2.gz AACCLWNDEMJBPD-LJQANCHMSA-N 1 0 482.329 4.145 50 10 JICARO COc1ccc(N2CC[NH+](CCCNC(=O)c3ccc(C4SCCS4)cc3)CC2)cc1 ZINC000009919405 195023392 /nfs/dbraw/zinc/02/33/92/195023392.db2.gz DXBATNRCJZWKRI-UHFFFAOYSA-N 1 0 457.665 4.116 50 10 JICARO CC[NH+](CC)Cc1ccccc1CNC(=O)NCc1ccc(N2C[C@@H](C)O[C@H](C)C2)c(F)c1 ZINC000058166059 195370093 /nfs/dbraw/zinc/37/00/93/195370093.db2.gz LULZTRGVGZBBIW-WOJBJXKFSA-N 1 0 456.606 4.281 50 10 JICARO CCCCOc1ccc(NC(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CC[NH+](C)CC2)cc1 ZINC000022418627 520888706 /nfs/dbraw/zinc/88/87/06/520888706.db2.gz RNWLZZXXJQYMPO-RUZDIDTESA-N 1 0 453.631 4.042 50 10 JICARO COc1ccccc1C(=O)Nc1cccc(N2CCC([NH2+]CCCn3nnc4ccccc43)CC2)c1 ZINC000012242654 524358724 /nfs/dbraw/zinc/35/87/24/524358724.db2.gz DHMFBSDJJKSKNL-UHFFFAOYSA-N 1 0 484.604 4.341 50 10 JICARO COc1ccc(N2CC[NH+](CCCNC(=O)c3ccc4nc(Cc5ccccc5)oc4c3)CC2)cc1 ZINC000008611531 524424980 /nfs/dbraw/zinc/42/49/80/524424980.db2.gz YYZHTAGPPODXMU-UHFFFAOYSA-N 1 0 484.600 4.369 50 10 JICARO CSc1cccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCCC2)c1 ZINC000009138161 554933362 /nfs/dbraw/zinc/93/33/62/554933362.db2.gz ITCHAFRHOWNIMI-DEOSSOPVSA-N 1 0 466.651 4.073 50 10 JICARO CCC[C@@]1(C2CC[NH+](Cc3ccc(N(CC)CC)cc3)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O ZINC000011790763 555826968 /nfs/dbraw/zinc/82/69/68/555826968.db2.gz SZFUNHHUFFSPMQ-IGKIAQTJSA-N 1 0 470.658 4.015 50 10 JICARO CO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CC[NH+](Cc1ccc(N3CCCC3)cc1)CC2 ZINC000012155863 555927883 /nfs/dbraw/zinc/92/78/83/555927883.db2.gz KMPFRXYCBJVJJJ-SXOMAYOGSA-N 1 0 479.690 4.370 50 10 JICARO COc1cccc([C@H]2CC(c3ccc(OC)c(OC)c3)=NC3(CC[NH+](C(C)C)CC3)N2)c1O ZINC000065298238 569670655 /nfs/dbraw/zinc/67/06/55/569670655.db2.gz KAMMXNQOUZOJNM-OAQYLSRUSA-N 1 0 453.583 4.142 50 10 biogenic JICARO COc1ccc(N2CC[NH+](CCCNC(=O)c3cc(-c4ccc(F)cc4)[nH]c3C)CC2)cc1 ZINC000009405098 555163751 /nfs/dbraw/zinc/16/37/51/555163751.db2.gz RSBQIXWKEWQSBO-UHFFFAOYSA-N 1 0 450.558 4.080 50 10 JICARO COc1ccccc1C(=O)Nc1cccc(N2CCC([NH2+]Cc3cnn(-c4ccccc4)n3)CC2)c1 ZINC000012047820 555895398 /nfs/dbraw/zinc/89/53/98/555895398.db2.gz OTYRXXZQKMZGNG-UHFFFAOYSA-N 1 0 482.588 4.287 50 10 JICARO O=S(=O)(c1ccc(F)cc1)N(c1ccc2c(c1)OCO2)C1CC[NH+](Cc2ccccc2O)CC1 ZINC000034683985 569644850 /nfs/dbraw/zinc/64/48/50/569644850.db2.gz JRJUHYXKYLDRHG-UHFFFAOYSA-N 1 0 484.549 4.120 50 10 JICARO CCOc1ccc(C2=NC3(CC[NH+](C)CC3)N[C@@H](c3cc(Br)ccc3O)C2)cc1 ZINC000065298114 569670733 /nfs/dbraw/zinc/67/07/33/569670733.db2.gz YZCRPHLONGEJHM-OAQYLSRUSA-N 1 0 458.400 4.499 50 10 biogenic JICARO C[NH+]1CCN(CCNC(=O)c2ccc(-n3c(-c4ccccc4)cc4c3CCCCC4)cc2)CC1 ZINC000020902543 195242072 /nfs/dbraw/zinc/24/20/72/195242072.db2.gz PRWBWRVXVIBQPH-UHFFFAOYSA-N 1 0 456.634 4.390 50 10 JICARO CN(C)c1ccc([C@H](CNC(=O)Nc2ccc3c(c2)OCO3)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000022419185 522248482 /nfs/dbraw/zinc/24/84/82/522248482.db2.gz DFVGAKRLKODCHQ-DEOSSOPVSA-N 1 0 458.562 4.402 50 10 JICARO COc1ccc(O)c(C[N@H+]2CCc3nnc([C@@H](CC(C)C)NC(=O)c4cc(C)cc(C)c4)n3CC2)c1 ZINC000014888584 524744773 /nfs/dbraw/zinc/74/47/73/524744773.db2.gz PPKULHRNQJSJSE-XMMPIXPASA-N 1 0 491.636 4.185 50 10 JICARO COc1ccc(N2CC[NH+](C[C@@H](O)COC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000013146008 555344155 /nfs/dbraw/zinc/34/41/55/555344155.db2.gz WVIRSODSHUDUOW-RUZDIDTESA-N 1 0 468.544 4.263 50 10 JICARO COCCCN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CC[NH+](Cc1ccccc1O)CC2 ZINC000014533087 555821292 /nfs/dbraw/zinc/82/12/92/555821292.db2.gz WMTCRPUKGIGRKR-UHFFFAOYSA-N 1 0 487.600 4.381 50 10 JICARO O=C(NC[C@@H]1CCCO1)c1cc2cc(C3(O)CC[NH+](Cc4cc(Cl)ccc4O)CC3)ccc2o1 ZINC000015007088 555851520 /nfs/dbraw/zinc/85/15/20/555851520.db2.gz DOJBLMLPAGTTFR-NRFANRHFSA-N 1 0 484.980 4.184 50 10 JICARO CC[N@@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(I)cc(C)c2O)N3)C1 ZINC000015947299 556085130 /nfs/dbraw/zinc/08/51/30/556085130.db2.gz KNVKZDZORHIUPX-MRXNPFEDSA-N 1 0 469.348 4.174 50 10 JICARO COc1cc(Br)cc([C@@H]2Nc3sc4c(c3C(=O)N2)CC[N@H+](C(C)C)C4)c1O ZINC000015947394 556085239 /nfs/dbraw/zinc/08/52/39/556085239.db2.gz NFUYXHQXIAYJHW-KRWDZBQOSA-N 1 0 452.374 4.420 50 10 JICARO Cc1ccc(S(=O)(=O)N(c2ccc3c(c2)OCO3)C2CC[NH+](Cc3ccccc3O)CC2)cc1 ZINC000034683980 569644763 /nfs/dbraw/zinc/64/47/63/569644763.db2.gz VZTMXUAEZNZHLY-UHFFFAOYSA-N 1 0 480.586 4.289 50 10 JICARO COc1ccccc1OCC(=O)NC[C@H](c1ccc(N(C)C)cc1)[N@@H+]1CCc2ccccc2C1 ZINC000035560569 569704140 /nfs/dbraw/zinc/70/41/40/569704140.db2.gz FYNRVUZZWWMVPS-RUZDIDTESA-N 1 0 459.590 4.056 50 10 JICARO CC1(C)CC(NC=C2C(=O)N(c3nc4ccccc4s3)N=C2C(F)(F)F)CC(C)(C)[NH2+]1 ZINC000100552541 569764304 /nfs/dbraw/zinc/76/43/04/569764304.db2.gz NDZXGEYGHJQFCB-ACCUITESSA-N 1 0 451.518 4.344 50 10 JICARO CC[NH+](CC)Cc1ccccc1CNC(=O)NCc1ccc(N2C[C@H](C)O[C@@H](C)C2)c(F)c1 ZINC000058166060 195370126 /nfs/dbraw/zinc/37/01/26/195370126.db2.gz LULZTRGVGZBBIW-PMACEKPBSA-N 1 0 456.606 4.281 50 10 JICARO CN(C(=O)c1ccn(C)n1)[C@H](Cc1ccccc1)C1CC[NH+](Cc2cc(Cl)ccc2O)CC1 ZINC000014882261 523953117 /nfs/dbraw/zinc/95/31/17/523953117.db2.gz NDOSNVVMILEAKJ-XMMPIXPASA-N 1 0 467.013 4.375 50 10 JICARO CN1CCc2cc([C@H](CNC(=O)c3ccc(-c4ccccc4)cc3)N3CC[NH+](C)CC3)ccc21 ZINC000022733777 523999340 /nfs/dbraw/zinc/99/93/40/523999340.db2.gz QLOYWLFAMMKUML-NDEPHWFRSA-N 1 0 454.618 4.064 50 10 JICARO COc1cccc(C[NH+]2CCC([C@@H](Cc3ccccc3)N(C)C(=O)c3cc(C)nn3C)CC2)c1O ZINC000012204629 525932625 /nfs/dbraw/zinc/93/26/25/525932625.db2.gz KOWUVMXLLQAPSO-XMMPIXPASA-N 1 0 476.621 4.038 50 10 JICARO CC(C)(C)c1cc(C[NH+]2CCN(Cc3cc(=O)n4ccccc4n3)CC2)c(O)c(C(C)(C)C)c1 ZINC000032770231 556489724 /nfs/dbraw/zinc/48/97/24/556489724.db2.gz ICYONHHBSWBHMJ-UHFFFAOYSA-N 1 0 462.638 4.313 50 10 JICARO CCCc1nc2c(c(C)nn2-c2ccc(F)cc2)c(N2CC[NH+](Cc3ccccc3O)CC2)n1 ZINC000037380668 569785000 /nfs/dbraw/zinc/78/50/00/569785000.db2.gz ARLHCAWYMNAMGZ-UHFFFAOYSA-N 1 0 460.557 4.243 50 10 JICARO CN1CCCc2cc([C@H](CNC(=O)Nc3ccccc3C(F)(F)F)N3CC[NH+](C)CC3)ccc21 ZINC000038673244 569806127 /nfs/dbraw/zinc/80/61/27/569806127.db2.gz JDOMOADEZCGMTD-QHCPKHFHSA-N 1 0 475.559 4.198 50 10 JICARO CN1c2ccccc2[C@@]2(C1=O)[N@H+](C)C[C@@H](c1cccs1)[C@]21SC(=S)N(Cc2ccco2)C1=O ZINC000245325276 570064228 /nfs/dbraw/zinc/06/42/28/570064228.db2.gz DUBALWYGBWSREQ-YRUKQIKQSA-N 1 0 495.651 4.041 50 10 JICARO CC1CC[NH+](Cc2nnc(-c3cn(CC(=O)NCc4ccc(N(C)C)cc4)c4ccccc34)o2)CC1 ZINC000033129400 521027607 /nfs/dbraw/zinc/02/76/07/521027607.db2.gz CETPAXIOYYJJFA-UHFFFAOYSA-N 1 0 486.620 4.306 50 10 JICARO CC[NH+]1CCN(c2ccc(NC(=O)COC(=O)c3cc(C)n(-c4ccc(F)cc4)c3C)cc2)CC1 ZINC000014902324 521698219 /nfs/dbraw/zinc/69/82/19/521698219.db2.gz SBQQQPASNOYYMY-UHFFFAOYSA-N 1 0 478.568 4.171 50 10 JICARO COc1cccc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)[N@@H+]2CCc3ccccc3C2)c1OC ZINC000016914568 556178551 /nfs/dbraw/zinc/17/85/51/556178551.db2.gz HEZMICALKWMHEW-VWLOTQADSA-N 1 0 459.590 4.299 50 10 JICARO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3O)CC2)nc1)c1ccc(C(F)(F)F)cc1 ZINC000095538842 569726279 /nfs/dbraw/zinc/72/62/79/569726279.db2.gz ZSGAEDGUZAUJPR-UHFFFAOYSA-N 1 0 456.468 4.381 50 10 JICARO COc1ccc(N2CCN(C(=O)c3cnn(-c4cccc(Cl)c4C)c3C3CC[NH2+]CC3)CC2)cc1 ZINC000009227482 194614374 /nfs/dbraw/zinc/61/43/74/194614374.db2.gz RORINXYERMSYCE-UHFFFAOYSA-N 1 0 494.039 4.272 50 10 JICARO C[C@@H](Cc1cncs1)[NH2+]C1CCN(c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)CC1 ZINC000012246638 524944026 /nfs/dbraw/zinc/94/40/26/524944026.db2.gz BCTFZSMFFVZZGY-KRWDZBQOSA-N 1 0 474.627 4.273 50 10 JICARO Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)[NH+]1CCCCC1 ZINC000009165265 554950811 /nfs/dbraw/zinc/95/08/11/554950811.db2.gz FOBVGMWRSJNADQ-DEOSSOPVSA-N 1 0 469.029 4.313 50 10 JICARO COc1ccc(N2CC[NH+](C[C@H](O)COC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000013146009 555344091 /nfs/dbraw/zinc/34/40/91/555344091.db2.gz WVIRSODSHUDUOW-VWLOTQADSA-N 1 0 468.544 4.263 50 10 JICARO CCC[C@@]1(C2CC[NH+](Cc3ccc(N(CC)CC)cc3)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O ZINC000011790765 555826890 /nfs/dbraw/zinc/82/68/90/555826890.db2.gz SZFUNHHUFFSPMQ-SQHAQQRYSA-N 1 0 470.658 4.015 50 10 JICARO COc1cccc(C[NH+]2CCC([C@]3(CC(C)C)NC(=O)N(CCc4cccs4)C3=O)CC2)c1O ZINC000012191444 555938819 /nfs/dbraw/zinc/93/88/19/555938819.db2.gz KAQCZVVHLTVQCT-SANMLTNESA-N 1 0 485.650 4.254 50 10 JICARO CCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CC[NH+](Cc1ccc(N3CCCC3)cc1)CC2 ZINC000014740578 521525917 /nfs/dbraw/zinc/52/59/17/521525917.db2.gz RDDNGEWEYVTDBP-UHFFFAOYSA-N 1 0 472.633 4.073 50 10 JICARO CC[NH+](CC)CCOC(=O)c1ccc(NC(=O)CN2C(=O)/C(=C/c3ccccc3)SC2=S)cc1 ZINC000006511889 554548570 /nfs/dbraw/zinc/54/85/70/554548570.db2.gz RZRINMIJCXBOOQ-PGMHBOJBSA-N 1 0 497.642 4.025 50 10 JICARO COc1cc(C[C@H]2CC(C[NH2+][C@@H](C)c3ccc(N4CCCCC4)cc3)=NO2)c(OC)c2c1OCO2 ZINC000015084031 555874250 /nfs/dbraw/zinc/87/42/50/555874250.db2.gz XBBRUIHTLGOVOW-MBSDFSHPSA-N 1 0 481.593 4.461 50 10 JICARO O=S(=O)(Nc1cccc(N2CCC([NH2+]C[C@H]3OCCc4ccccc43)CC2)c1)c1ccc(F)cc1 ZINC000012151585 555924511 /nfs/dbraw/zinc/92/45/11/555924511.db2.gz MFVYRYDWVIDHBB-HHHXNRCGSA-N 1 0 495.620 4.499 50 10 JICARO COc1cc(Br)cc([C@H]2Nc3sc4c(c3C(=O)N2)CC[N@H+](C(C)C)C4)c1O ZINC000015947396 556085194 /nfs/dbraw/zinc/08/51/94/556085194.db2.gz NFUYXHQXIAYJHW-QGZVFWFLSA-N 1 0 452.374 4.420 50 10 JICARO CC[N@@H+]1CCc2c(sc3c2C(=O)N[C@H](c2cc(I)cc(C)c2O)N3)C1 ZINC000015947297 556085245 /nfs/dbraw/zinc/08/52/45/556085245.db2.gz KNVKZDZORHIUPX-INIZCTEOSA-N 1 0 469.348 4.174 50 10 JICARO COc1cc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)[N@@H+]2CCc3ccccc3C2)cc(OC)c1OC ZINC000016914231 556178312 /nfs/dbraw/zinc/17/83/12/556178312.db2.gz PPQRLEPRCABVMO-VWLOTQADSA-N 1 0 489.616 4.308 50 10 JICARO COc1ccc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)[N@@H+]2CCc3ccccc3C2)c(OC)c1 ZINC000016914415 556178655 /nfs/dbraw/zinc/17/86/55/556178655.db2.gz MVTYODTZSOZUFP-AREMUKBSSA-N 1 0 459.590 4.299 50 10 JICARO O=C(COc1ccc(Cl)cc1)Nc1ccc(N2CCC[N@@H+](Cc3ccccc3O)CC2)nc1 ZINC000034681715 569643468 /nfs/dbraw/zinc/64/34/68/569643468.db2.gz ZQUGSNDIYWMMKT-UHFFFAOYSA-N 1 0 466.969 4.170 50 10 JICARO