smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CC[NH+](Cc2cccc(OC)c2O)CC1 ZINC000012386337 520466252 /nfs/dbraw/zinc/46/62/52/520466252.db2.gz CBXOWEIEFGBZNL-UHFFFAOYSA-N 1 0 451.485 4.808 50 10 JJCARO COc1cccc(C[NH+]2CCC(N(c3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)CC2)c1O ZINC000034683891 525932751 /nfs/dbraw/zinc/93/27/51/525932751.db2.gz ZFLCNJWZCGSSEI-UHFFFAOYSA-N 1 0 487.021 4.914 50 10 JJCARO O=C(CN1CC[NH+](Cc2c3c(ccc2O)oc2c3CCCC2)CC1)Nc1ccccc1C(F)(F)F ZINC000022788749 526772864 /nfs/dbraw/zinc/77/28/64/526772864.db2.gz NWJWNRVRPHFTFX-UHFFFAOYSA-N 1 0 487.522 4.792 50 10 JJCARO COc1ccccc1[C@H]1Oc2ccccc2C2=C1[C@@H](c1ccc(N(C)C)cc1)N1NC=NC1=N2 ZINC000000638009 553722188 /nfs/dbraw/zinc/72/21/88/553722188.db2.gz JVJUKJLDUWZDFU-CLJLJLNGSA-N 1 0 451.530 4.565 50 10 JJCARO C[NH+](C)CCCNc1cc(N2CCN(c3ccc(F)cc3)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000009612342 555445101 /nfs/dbraw/zinc/44/51/01/555445101.db2.gz JQCAEFCIWKMVEB-UHFFFAOYSA-N 1 0 499.590 4.869 50 10 JJCARO CC[NH+]1CCC(NC(=O)CSc2ncc(-c3ccc(Cl)cc3)n2Cc2ccccc2)CC1 ZINC000011216416 555767257 /nfs/dbraw/zinc/76/72/57/555767257.db2.gz FDAJHLAKORSOFC-UHFFFAOYSA-N 1 0 469.054 4.944 50 10 JJCARO COc1cccc(C[NH+]2CCC(c3nnc(SC[C@H]4CCCO4)n3Cc3ccccc3)CC2)c1O ZINC000012040047 555892805 /nfs/dbraw/zinc/89/28/05/555892805.db2.gz AQDHKSRWTBCSKG-HSZRJFAPSA-N 1 0 494.661 4.691 50 10 JJCARO COc1cccc(C[C@@H](C2CC[NH+](Cc3cc(OC)ccc3O)CC2)N(C)C(=O)c2ccco2)c1 ZINC000012054153 555897569 /nfs/dbraw/zinc/89/75/69/555897569.db2.gz FNQSXLOCKCOMDH-VWLOTQADSA-N 1 0 478.589 4.598 50 10 JJCARO COc1ccccc1C(=O)Nc1cccc(N2CCC([NH2+][C@H](C)Cc3cncs3)CC2)c1 ZINC000012054942 555898250 /nfs/dbraw/zinc/89/82/50/555898250.db2.gz QKTLBHWZHYVCRR-GOSISDBHSA-N 1 0 450.608 4.594 50 10 JJCARO COc1cccc([C@H]2CC(c3ccccc3O)=NC3(CC[NH+](Cc4ccccc4)CC3)N2)c1O ZINC000032955224 556569568 /nfs/dbraw/zinc/56/95/68/556569568.db2.gz RDQCPRYZNDFNKP-XMMPIXPASA-N 1 0 457.574 4.622 50 10 JJCARO CC[C@@H](C(=O)Nc1ccc(N2CCC[N@H+](Cc3cccc(OC)c3O)CC2)nc1)c1ccccc1 ZINC000034681898 569643445 /nfs/dbraw/zinc/64/34/45/569643445.db2.gz GQTMZOAWFWDPBO-XMMPIXPASA-N 1 0 474.605 4.640 50 10 JJCARO C[C@H]1CN(c2nc3ccccc3c3nnc(-c4ccco4)n32)CC[N@@H+]1Cc1cc(Cl)ccc1O ZINC000034708008 569650204 /nfs/dbraw/zinc/65/02/04/569650204.db2.gz PEAATFJRLQCOMI-INIZCTEOSA-N 1 0 474.952 4.607 50 10 JJCARO COc1cccc(C2=NC3(CC[NH+](C(C)C)CC3)N[C@@H](c3cc(Br)ccc3O)C2)c1 ZINC000065298125 569670737 /nfs/dbraw/zinc/67/07/37/569670737.db2.gz BJMLSHZGPQPRNA-JOCHJYFZSA-N 1 0 472.427 4.888 50 10 biogenic JJCARO COc1ccc(N2CC[NH+](CCOc3ccc(-c4n[nH]c(C)c4-c4ccccc4)c(O)c3)CC2)cc1 ZINC000039354651 569809366 /nfs/dbraw/zinc/80/93/66/569809366.db2.gz OQFUXSXFOGVSAC-UHFFFAOYSA-N 1 0 484.600 4.967 50 10 JJCARO CCCCC1(C[NH+]2CCN(Cc3ccccc3)CC2)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O ZINC000020458387 519917584 /nfs/dbraw/zinc/91/75/84/519917584.db2.gz ARVOYWMDHKCDEK-UHFFFAOYSA-N 1 0 496.655 4.976 50 10 JJCARO COc1cc(NC(=O)NC[C@@H](c2ccc(N(C)C)cc2)[N@@H+]2CCc3ccccc3C2)cc(OC)c1 ZINC000022419202 522694971 /nfs/dbraw/zinc/69/49/71/522694971.db2.gz WNLXKJBLBAFHRR-MHZLTWQESA-N 1 0 474.605 4.691 50 10 JJCARO COc1ccc(N2CC[NH+](CCCNC(=O)Cn3c(-c4cccs4)cc4ccccc43)CC2)cc1 ZINC000008596956 524423927 /nfs/dbraw/zinc/42/39/27/524423927.db2.gz MNVYPRJPBSRLRX-UHFFFAOYSA-N 1 0 488.657 4.707 50 10 JJCARO CC(C)Oc1cccc(C(=O)[C@H]2CCC[N@@H+](C3CCN(c4ccc5c(c4)OCO5)CC3)C2)c1 ZINC000015073952 555872009 /nfs/dbraw/zinc/87/20/09/555872009.db2.gz YYQKQILYJQWSHF-NRFANRHFSA-N 1 0 450.579 4.766 50 10 JJCARO Cc1oc2ccc(O)c(CN3CC[NH+](Cc4ccccc4)CC3)c2c1C(=O)NCc1ccccc1 ZINC000019794046 556373504 /nfs/dbraw/zinc/37/35/04/556373504.db2.gz OVGLKHRPXHCRMD-UHFFFAOYSA-N 1 0 469.585 4.695 50 10 JJCARO CN(C)c1ccc([C@@H](CNC(=O)COc2ccc(Cl)cc2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000035349249 569681508 /nfs/dbraw/zinc/68/15/08/569681508.db2.gz GWDKKZGBTGKJAR-AREMUKBSSA-N 1 0 464.009 4.701 50 10 JJCARO CC(=O)N(c1nc(/C=C2/SC(=S)N(CCC[NH+](C)C)C2=O)cs1)c1ccc(C)c(C)c1 ZINC000012729378 195098197 /nfs/dbraw/zinc/09/81/97/195098197.db2.gz NCGLDTPIRGBMTR-XDHOZWIPSA-N 1 0 474.677 4.597 50 10 JJCARO COc1cccc(C[C@H](C2CC[NH+](Cc3cccc(OC)c3O)CC2)N(C)C(=O)c2ccco2)c1 ZINC000014888172 526079127 /nfs/dbraw/zinc/07/91/27/526079127.db2.gz ZEFCCPWJCIIJNS-XMMPIXPASA-N 1 0 478.589 4.598 50 10 JJCARO COc1cccc(NC(=O)NC[C@@H](c2ccc(N(C)C)cc2)[N@@H+]2CCc3ccccc3C2)c1OC ZINC000022419220 526190738 /nfs/dbraw/zinc/19/07/38/526190738.db2.gz UAIWICGMIXVYKD-VWLOTQADSA-N 1 0 474.605 4.691 50 10 JJCARO CCOc1cc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+]2CCCC2)cc(OCC)c1OCC ZINC000009529625 555323934 /nfs/dbraw/zinc/32/39/34/555323934.db2.gz GVEPPIBFCBOVOW-QHCPKHFHSA-N 1 0 469.626 4.516 50 10 JJCARO Cc1cc(C[NH2+][C@@H](C)c2cc3ccccc3o2)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000009671476 555391052 /nfs/dbraw/zinc/39/10/52/555391052.db2.gz KYUPZWNVHRWHGN-FQEVSTJZSA-N 1 0 493.629 4.712 50 10 JJCARO CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CC[NH+](Cc2c(O)cccc2OC)CC1 ZINC000011754259 555808948 /nfs/dbraw/zinc/80/89/48/555808948.db2.gz YSNVEFFPRNFTNW-UHFFFAOYSA-N 1 0 451.485 4.808 50 10 JJCARO COc1cccc(C[NH+]2CCC(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)CC2)c1O ZINC000022241853 555895489 /nfs/dbraw/zinc/89/54/89/555895489.db2.gz BIDZQZMLGMXZDF-UHFFFAOYSA-N 1 0 499.655 4.547 50 10 JJCARO Cc1cc(I)cc([C@@H]2Nc3sc4c(c3C(=O)N2)CC[N@@H+](C(C)C)C4)c1O ZINC000015947071 556084445 /nfs/dbraw/zinc/08/44/45/556084445.db2.gz HRZXBZHYOCVJIT-KRWDZBQOSA-N 1 0 483.375 4.562 50 10 JJCARO CCOc1cc(C(=O)NC[C@H](c2ccc3c(c2)CCN3C)[NH+]2CCCCC2)cc(OCC)c1OCC ZINC000013007781 556199153 /nfs/dbraw/zinc/19/91/53/556199153.db2.gz XHYBYTBHLLLVJL-RUZDIDTESA-N 1 0 495.664 4.832 50 10 JJCARO Cc1onc(-c2ccccc2Cl)c1C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)[NH+](C)C ZINC000013008159 556199730 /nfs/dbraw/zinc/19/97/30/556199730.db2.gz BZGQLSIDXOCSIJ-QFIPXVFZSA-N 1 0 452.986 4.719 50 10 JJCARO COc1cccc([C@@H]2CC(c3ccccc3O)=NC3(CC[NH+](Cc4ccccc4)CC3)N2)c1O ZINC000032955223 556569538 /nfs/dbraw/zinc/56/95/38/556569538.db2.gz RDQCPRYZNDFNKP-DEOSSOPVSA-N 1 0 457.574 4.622 50 10 JJCARO Cc1ccc(N(C2CC[NH+](Cc3ccccc3O)CC2)S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000034683959 569644814 /nfs/dbraw/zinc/64/48/14/569644814.db2.gz FWMGCKSTMVXSAO-UHFFFAOYSA-N 1 0 454.567 4.700 50 10 JJCARO COc1cccc(C[NH+]2CCC(N(c3ccccc3)S(=O)(=O)c3ccc(C)cc3)CC2)c1O ZINC000034683895 569644830 /nfs/dbraw/zinc/64/48/30/569644830.db2.gz MOOLZFVKHSNXDO-UHFFFAOYSA-N 1 0 466.603 4.569 50 10 JJCARO C[C@@H]1CN(c2nc3ccccc3c3nnc(-c4ccco4)n32)CC[N@@H+]1Cc1cc(Cl)ccc1O ZINC000034708007 569650068 /nfs/dbraw/zinc/65/00/68/569650068.db2.gz PEAATFJRLQCOMI-MRXNPFEDSA-N 1 0 474.952 4.607 50 10 JJCARO COc1ccc(C2=NC3(CC[NH+](Cc4ccccc4)CC3)N[C@H](c3ccccc3O)C2)cc1OC ZINC000065297881 569670539 /nfs/dbraw/zinc/67/05/39/569670539.db2.gz AKOJZWBPQQLILY-VWLOTQADSA-N 1 0 471.601 4.925 50 10 biogenic JJCARO Oc1ccccc1C[N@@H+]1CCCN(c2nc(Cc3ccccc3)nc3c2cnn3-c2ccccc2)CC1 ZINC000035925667 569728942 /nfs/dbraw/zinc/72/89/42/569728942.db2.gz TXKOPAKADXMKQN-UHFFFAOYSA-N 1 0 490.611 4.824 50 10 JJCARO COc1ccc(-n2c(C)c(C(=O)c3cc(OC)ccc3OC)c3c2ccc(O)c3C[NH+](C)C)cc1 ZINC000096568888 569741454 /nfs/dbraw/zinc/74/14/54/569741454.db2.gz FTDZAKDFTHOSQD-UHFFFAOYSA-N 1 0 474.557 4.963 50 10 JJCARO C[C@H]1C(=O)[C@@H](C)[C@H](c2cc(Br)ccc2O)[NH2+][C@@H]1c1cc(Br)ccc1O ZINC000101060939 569780833 /nfs/dbraw/zinc/78/08/33/569780833.db2.gz OABITYYYJTZDBK-AKTMJFKJSA-N 1 0 469.173 4.850 50 10 JJCARO CCN1c2ccccc2SC1=Cc1cc(C)[n+](CCc2ccc(S(N)(=O)=O)cc2)c(C)c1 ZINC000003198544 194237886 /nfs/dbraw/zinc/23/78/86/194237886.db2.gz HUISXLVAHLYCAA-UHFFFAOYSA-N 1 0 466.652 4.605 50 10 JJCARO Oc1ccccc1C[NH+]1CCC(c2nnc(SCCc3ccccc3)n2C[C@H]2CCCO2)CC1 ZINC000014982464 526372418 /nfs/dbraw/zinc/37/24/18/526372418.db2.gz MWILSOJBUOMURR-XMMPIXPASA-N 1 0 478.662 4.877 50 10 JJCARO COc1ccccc1[C@H]1Oc2ccccc2C2=C1[C@H](c1ccc(N(C)C)cc1)N1NC=NC1=N2 ZINC000000638008 553722141 /nfs/dbraw/zinc/72/21/41/553722141.db2.gz JVJUKJLDUWZDFU-IZZNHLLZSA-N 1 0 451.530 4.565 50 10 JJCARO CCOc1cc(Br)cc([C@@H]2Nc3sc4c(c3C(=O)N2)CC[N@H+](C(C)C)C4)c1O ZINC000008922847 554819806 /nfs/dbraw/zinc/81/98/06/554819806.db2.gz ZJSLUNOSNPSMRC-SFHVURJKSA-N 1 0 466.401 4.810 50 10 JJCARO Cc1cc(C[NH2+][C@H](C)c2cc3ccccc3o2)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000009671477 555391058 /nfs/dbraw/zinc/39/10/58/555391058.db2.gz KYUPZWNVHRWHGN-HXUWFJFHSA-N 1 0 493.629 4.712 50 10 JJCARO CCN(CC)c1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CC[N@@H+]2CC(=O)Nc2ccc(OC)cc2)cc1 ZINC000013778560 555617748 /nfs/dbraw/zinc/61/77/48/555617748.db2.gz ATAIQLAAFSDANW-BIYCFNCWSA-N 1 0 465.638 4.848 50 10 biogenic,in-vitro JJCARO CCN(CC)c1ccc(C[NH+]2CCC3(CC[C@H](CNC(=O)c4cccc(F)c4)O3)CC2)cc1 ZINC000011791305 555827768 /nfs/dbraw/zinc/82/77/68/555827768.db2.gz QYFZAQHYNYHSRY-RUZDIDTESA-N 1 0 453.602 4.616 50 10 JJCARO COc1ccccc1C(=O)Nc1cccc(N2CCC([NH+]3CCN(Cc4ccsc4)CC3)CC2)c1 ZINC000023360708 556048931 /nfs/dbraw/zinc/04/89/31/556048931.db2.gz PWKZBXMMYHGWMG-UHFFFAOYSA-N 1 0 490.673 4.796 50 10 JJCARO CCOc1ccc(CC(=O)NC[C@H](c2ccc(N(C)C)cc2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000017307601 556255299 /nfs/dbraw/zinc/25/52/99/556255299.db2.gz KOQYPSNSXBVMAJ-MUUNZHRXSA-N 1 0 457.618 4.610 50 10 JJCARO O=C(Nc1ccc(N2CCC[N@@H+](Cc3ccccc3O)CC2)nc1)c1ccc(C(F)(F)F)cc1 ZINC000034681626 569643313 /nfs/dbraw/zinc/64/33/13/569643313.db2.gz WBGFENPTADZESD-UHFFFAOYSA-N 1 0 470.495 4.771 50 10 JJCARO CC[C@H](C(=O)Nc1ccc(N2CCC[N@H+](Cc3cccc(OC)c3O)CC2)nc1)c1ccccc1 ZINC000034681897 569643558 /nfs/dbraw/zinc/64/35/58/569643558.db2.gz GQTMZOAWFWDPBO-DEOSSOPVSA-N 1 0 474.605 4.640 50 10 JJCARO CC[C@H](C(=O)Nc1ccc(N2CCC[N@H+](Cc3ccc(N(C)C)cc3)CC2)nc1)c1ccccc1 ZINC000034681879 569643617 /nfs/dbraw/zinc/64/36/17/569643617.db2.gz RGJUDFGBHDVXML-MHZLTWQESA-N 1 0 471.649 4.992 50 10 JJCARO CCc1ccc(N(C2CC[NH+](Cc3cccc(OC)c3O)CC2)S(=O)(=O)c2ccccc2)cc1 ZINC000034683975 569644757 /nfs/dbraw/zinc/64/47/57/569644757.db2.gz UMOCNVMISQJKPQ-UHFFFAOYSA-N 1 0 480.630 4.823 50 10 JJCARO CCN(CC)c1ccc(/C=C/C(=O)NCCN2CCC([N@H+](C)[C@@H]3CCCC[C@H]3C)CC2)cc1 ZINC000245257881 570060758 /nfs/dbraw/zinc/06/07/58/570060758.db2.gz GBKLQKWGEDATFZ-KMJJMWABSA-N 1 0 454.703 4.637 50 10 JJCARO CN(C)c1ccc([C@@H](c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)N2CC[NH+](CCO)CC2)cc1 ZINC000021486717 195302868 /nfs/dbraw/zinc/30/28/68/195302868.db2.gz ZEFVLIDAULRUJN-SANMLTNESA-N 1 0 467.698 4.753 50 10 JJCARO COc1ccc(N2CCN(c3c(C(=O)c4ccccc4)c[nH+]c4cc(OC)c(OC)cc43)CC2)cc1 ZINC000021522528 195303616 /nfs/dbraw/zinc/30/36/16/195303616.db2.gz BULBUJILKJIFAC-UHFFFAOYSA-N 1 0 483.568 4.818 50 10 JJCARO C[C@@H]1CCCC[N@@H+]1CCCCNC(=O)NC1CCN(c2ccc(OC(F)(F)F)cc2)CC1 ZINC000058162140 195369392 /nfs/dbraw/zinc/36/93/92/195369392.db2.gz XLNXMTMGTDGINZ-GOSISDBHSA-N 1 0 456.553 4.508 50 10 JJCARO C[C@H]1CCCC[N@@H+]1CCCCNC(=O)NC1CCN(c2ccc(OC(F)(F)F)cc2)CC1 ZINC000058162141 195369524 /nfs/dbraw/zinc/36/95/24/195369524.db2.gz XLNXMTMGTDGINZ-SFHVURJKSA-N 1 0 456.553 4.508 50 10 JJCARO CN(C(=O)c1ccn(C)n1)[C@@H](Cc1ccccc1)C1CC[NH+](Cc2ccc(N3CCCC3)cc2)CC1 ZINC000014993575 523952974 /nfs/dbraw/zinc/95/29/74/523952974.db2.gz AEALRMXUJPSXLF-LJAQVGFWSA-N 1 0 485.676 4.616 50 10 JJCARO COc1ccc(O)c(C[N@@H+]2CCOc3c(cc(-c4ccccc4C)cc3O[C@@H]3CCOC3)C2)c1 ZINC000014882546 524747795 /nfs/dbraw/zinc/74/77/95/524747795.db2.gz ZBBNYTMURYAMMG-XMMPIXPASA-N 1 0 461.558 4.939 50 10 JJCARO COc1cccc(C[NH+]2CCC(N(c3ccc(C)cc3)S(=O)(=O)c3ccc(F)cc3)CC2)c1O ZINC000034683961 525933058 /nfs/dbraw/zinc/93/30/58/525933058.db2.gz ZTZJTOULKWOZSN-UHFFFAOYSA-N 1 0 484.593 4.708 50 10 JJCARO O=C(Nc1cccc(N2CCC([NH2+]CCc3cnccn3)CC2)c1)c1cccc(C(F)(F)F)c1 ZINC000012245759 527356799 /nfs/dbraw/zinc/35/67/99/527356799.db2.gz CBXFJVZGXVUPKQ-UHFFFAOYSA-N 1 0 469.511 4.549 50 10 JJCARO COc1ccc(-c2nc3ccccc3c(NCC[NH+]3CCN(c4ccc(OC)cc4)CC3)n2)cc1 ZINC000009527043 555320726 /nfs/dbraw/zinc/32/07/26/555320726.db2.gz DWGUANVNSLIYHX-UHFFFAOYSA-N 1 0 469.589 4.548 50 10 JJCARO COc1ccc(N2CC[NH+](C[C@@H](O)COc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)CC2)cc1 ZINC000020110081 555646008 /nfs/dbraw/zinc/64/60/08/555646008.db2.gz PUECVCSPYSIXSA-KNSFSRGUSA-N 1 0 476.661 4.725 50 10 JJCARO Cc1ccc(N(C2CC[NH+](Cc3ccc(N(C)C)cc3)CC2)S(=O)(=O)c2ccccc2)cc1 ZINC000034683766 569644639 /nfs/dbraw/zinc/64/46/39/569644639.db2.gz QASUTTPUVDGGEU-UHFFFAOYSA-N 1 0 463.647 4.921 50 10 JJCARO COc1cccc(C[NH+]2CCC(N(c3ccc(C)cc3)S(=O)(=O)c3ccccc3)CC2)c1O ZINC000034683952 569644812 /nfs/dbraw/zinc/64/48/12/569644812.db2.gz AONICOPZXINUGD-UHFFFAOYSA-N 1 0 466.603 4.569 50 10 JJCARO O=S(=O)(c1ccc(F)cc1)N(c1ccc(F)cc1)C1CC[NH+](Cc2ccccc2O)CC1 ZINC000034683924 569644836 /nfs/dbraw/zinc/64/48/36/569644836.db2.gz HOKMPIWYOZUWMN-UHFFFAOYSA-N 1 0 458.530 4.530 50 10 JJCARO CC(C)CCN1C(=O)N(CCCc2ccncc2)C(=O)C12CC[NH+](Cc1cc(Cl)ccc1O)CC2 ZINC000014743413 519652373 /nfs/dbraw/zinc/65/23/73/519652373.db2.gz LNIKSSHXVHQNFZ-UHFFFAOYSA-N 1 0 499.055 4.718 50 10 JJCARO COc1cccc(NC(=O)NC[C@H](c2ccc(N(C)C)cc2)[N@@H+]2CCc3ccccc3C2)c1OC ZINC000022419217 526190778 /nfs/dbraw/zinc/19/07/78/526190778.db2.gz UAIWICGMIXVYKD-RUZDIDTESA-N 1 0 474.605 4.691 50 10 JJCARO O=C1/C(=C\c2ccco2)SC(=S)N1CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000020494769 526947936 /nfs/dbraw/zinc/94/79/36/526947936.db2.gz ZEZULCRDTYLZFK-PTGBLXJZSA-N 1 0 475.639 4.846 50 10 JJCARO C[NH+]1CCN(c2ccc(/C=C3\N=C(SCc4ccc(Cl)c(Cl)c4)NC3=O)cc2)CC1 ZINC000008762112 554661685 /nfs/dbraw/zinc/66/16/85/554661685.db2.gz HGWSBFOWHQVQBG-MOSHPQCFSA-N 1 0 461.418 4.505 50 10 JJCARO CCN(CC)c1ccc(/C=C/C(=O)NCCN2CCC([N@H+](C)[C@H]3CCCC[C@@H]3C)CC2)cc1 ZINC000020241360 555737010 /nfs/dbraw/zinc/73/70/10/555737010.db2.gz GBKLQKWGEDATFZ-YIMAAMDWSA-N 1 0 454.703 4.637 50 10 JJCARO Cc1cc2c(n1-c1ccc(C(=O)NCCCN3CC[NH+](Cc4ccccc4)CC3)cc1)CCCC2 ZINC000020532485 555802667 /nfs/dbraw/zinc/80/26/67/555802667.db2.gz DOIGAPSJZHXJLL-UHFFFAOYSA-N 1 0 470.661 4.602 50 10 JJCARO CCN(CC)c1ccc(C[NH+]2CCC3(CC[C@@H](CNC(=O)c4cccc(F)c4)O3)CC2)cc1 ZINC000011791304 555827803 /nfs/dbraw/zinc/82/78/03/555827803.db2.gz QYFZAQHYNYHSRY-VWLOTQADSA-N 1 0 453.602 4.616 50 10 JJCARO COc1cccc(O)c1C[NH+]1CCC([C@@H](Cc2ccccc2)N(C(=O)c2ccccn2)C2CC2)CC1 ZINC000011869454 555845971 /nfs/dbraw/zinc/84/59/71/555845971.db2.gz JEOIYSOVTMVVSM-HHHXNRCGSA-N 1 0 485.628 4.924 50 10 JJCARO COc1ccc(O)c(C[NH+]2CCC([C@@H](Cc3ccccc3)N(C(=O)c3ccccn3)C3CC3)CC2)c1 ZINC000012037489 555890698 /nfs/dbraw/zinc/89/06/98/555890698.db2.gz PINUEAPBGNSMBG-MUUNZHRXSA-N 1 0 485.628 4.924 50 10 JJCARO COc1ccc(O)c(C[NH+]2CCC(c3nnc(SC[C@@H]4CCCO4)n3Cc3ccccc3)CC2)c1 ZINC000012037545 555890718 /nfs/dbraw/zinc/89/07/18/555890718.db2.gz ULEQXKPVCQKXCH-DEOSSOPVSA-N 1 0 494.661 4.691 50 10 JJCARO COc1ccccc1C(=O)Nc1cccc(N2CCC([NH2+][C@@H](C)Cc3cncs3)CC2)c1 ZINC000012054939 555898248 /nfs/dbraw/zinc/89/82/48/555898248.db2.gz QKTLBHWZHYVCRR-SFHVURJKSA-N 1 0 450.608 4.594 50 10 JJCARO COc1ccc(N2CC[NH+](CCCNC(=O)c3ccc(-n4ccc5ccccc54)s3)CC2)cc1 ZINC000015732320 555976698 /nfs/dbraw/zinc/97/66/98/555976698.db2.gz YPIKDQQCGANATL-UHFFFAOYSA-N 1 0 474.630 4.643 50 10 JJCARO CCOc1cc(C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)[NH+]2CCCCC2)cc(OCC)c1OCC ZINC000013007783 556199198 /nfs/dbraw/zinc/19/91/98/556199198.db2.gz XHYBYTBHLLLVJL-VWLOTQADSA-N 1 0 495.664 4.832 50 10 JJCARO CC(NC1CC(C)(C)[NH2+]C(C)(C)C1)=C1C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F ZINC000018122176 556290796 /nfs/dbraw/zinc/29/07/96/556290796.db2.gz JITGTSXQZLWEDI-FOWTUZBSSA-N 1 0 465.545 4.734 50 10 JJCARO CN(C)c1ccc(C[NH+]2CCC(N(c3ccc(F)cc3)S(=O)(=O)c3ccc(F)cc3)CC2)cc1 ZINC000034683702 569644413 /nfs/dbraw/zinc/64/44/13/569644413.db2.gz BZIUEEZUQIVAIV-UHFFFAOYSA-N 1 0 485.600 4.891 50 10 JJCARO Cc1ccc(S(=O)(=O)N(c2ccccc2)C2CC[NH+](Cc3ccc(N(C)C)cc3)CC2)cc1 ZINC000034683656 569644498 /nfs/dbraw/zinc/64/44/98/569644498.db2.gz YKSOHRDKNSTPBP-UHFFFAOYSA-N 1 0 463.647 4.921 50 10 JJCARO COc1ccc(C2=NC3(CC[NH+](C(C)C)CC3)N[C@@H](c3cc(Br)ccc3O)C2)cc1 ZINC000065298103 569670709 /nfs/dbraw/zinc/67/07/09/569670709.db2.gz WWZUOZYQYWDEFF-JOCHJYFZSA-N 1 0 472.427 4.888 50 10 biogenic JJCARO CCC[NH+](CCC)C[C@H](O)Cn1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)c2ccccc21 ZINC000020439404 521648271 /nfs/dbraw/zinc/64/82/71/521648271.db2.gz YMBMLYIRQXNBDM-MSIOFZDNSA-N 1 0 458.606 4.930 50 10 JJCARO CC[NH+]1CCN(CCCNC(=O)c2ccc(-n3c(-c4ccccc4)cc4c3CCCC4)cc2)CC1 ZINC000020489477 521681382 /nfs/dbraw/zinc/68/13/82/521681382.db2.gz MTKWLTWVZBHGPK-UHFFFAOYSA-N 1 0 470.661 4.781 50 10 JJCARO CC[NH+]1CCN(CCNC(=O)c2ccc(-n3c(-c4ccccc4)cc4c3CCCCC4)cc2)CC1 ZINC000033031572 521683613 /nfs/dbraw/zinc/68/36/13/521683613.db2.gz IGLKBVYNDOVMPW-UHFFFAOYSA-N 1 0 470.661 4.781 50 10 JJCARO COc1cc(NC(=O)NC[C@H](c2ccc(N(C)C)cc2)[N@@H+]2CCc3ccccc3C2)cc(OC)c1 ZINC000022419199 522696213 /nfs/dbraw/zinc/69/62/13/522696213.db2.gz WNLXKJBLBAFHRR-HHHXNRCGSA-N 1 0 474.605 4.691 50 10 JJCARO CN(C(=O)c1ccn(C)n1)[C@H](Cc1ccccc1)C1CC[NH+](Cc2ccc(N3CCCC3)cc2)CC1 ZINC000014993577 523953372 /nfs/dbraw/zinc/95/33/72/523953372.db2.gz AEALRMXUJPSXLF-GDLZYMKVSA-N 1 0 485.676 4.616 50 10 JJCARO COc1cccc(C[C@@H](C2CC[NH+](Cc3cccc(OC)c3O)CC2)N(C)C(=O)c2ccco2)c1 ZINC000014888170 526071583 /nfs/dbraw/zinc/07/15/83/526071583.db2.gz ZEFCCPWJCIIJNS-DEOSSOPVSA-N 1 0 478.589 4.598 50 10 JJCARO CN(C)c1ccc(-c2nc3cc(-c4nc5cc(N6CC[NH+](C)CC6)ccc5[nH]4)ccc3[nH]2)cc1 ZINC000002047210 554009870 /nfs/dbraw/zinc/00/98/70/554009870.db2.gz VMCOQLKKSNQANE-UHFFFAOYSA-N 1 0 451.578 4.591 50 10 in-vivo JJCARO CCOc1cc(Br)cc([C@H]2Nc3sc4c(c3C(=O)N2)CC[N@H+](C(C)C)C4)c1O ZINC000008922850 554819819 /nfs/dbraw/zinc/81/98/19/554819819.db2.gz ZJSLUNOSNPSMRC-GOSISDBHSA-N 1 0 466.401 4.810 50 10 JJCARO O=C1C(=CNCCC[NH2+]C2CCCCC2)C(c2ccccc2)=NN1c1nc2ccccc2s1 ZINC000013284597 555371509 /nfs/dbraw/zinc/37/15/09/555371509.db2.gz GSTQCFJEGUXFEH-UZYVYHOESA-N 1 0 459.619 4.833 50 10 JJCARO Cc1cc2c(n1-c1ccc(C(=O)NCCCN3CC[NH+](Cc4ccccc4)CC3)cc1)CC[C@H](C)C2 ZINC000020532494 555802641 /nfs/dbraw/zinc/80/26/41/555802641.db2.gz JPSUZRFCIBTOKW-DEOSSOPVSA-N 1 0 484.688 4.848 50 10 JJCARO Oc1ccccc1C[NH+]1CCC(c2nnc(SC[C@@H]3CCCO3)n2Cc2ccccc2)CC1 ZINC000012164366 555932216 /nfs/dbraw/zinc/93/22/16/555932216.db2.gz ADYMXIJXWQBSCA-QHCPKHFHSA-N 1 0 464.635 4.683 50 10 JJCARO Cc1cc(I)cc([C@H]2Nc3sc4c(c3C(=O)N2)CC[N@@H+](C(C)C)C4)c1O ZINC000015947072 556084414 /nfs/dbraw/zinc/08/44/14/556084414.db2.gz HRZXBZHYOCVJIT-QGZVFWFLSA-N 1 0 483.375 4.562 50 10 JJCARO C[C@H]1C(=O)[C@@H](C)[C@@H](c2cc(Br)ccc2O)[NH2+][C@@H]1c1cc(Br)ccc1O ZINC000033932724 563111295 /nfs/dbraw/zinc/11/12/95/563111295.db2.gz OABITYYYJTZDBK-JXDQDEQISA-N 1 0 469.173 4.850 50 10 JJCARO CC[C@@H](C(=O)Nc1ccc(N2CCC[N@H+](Cc3ccc(N(C)C)cc3)CC2)nc1)c1ccccc1 ZINC000034681880 569643450 /nfs/dbraw/zinc/64/34/50/569643450.db2.gz RGJUDFGBHDVXML-HHHXNRCGSA-N 1 0 471.649 4.992 50 10 JJCARO COc1cccc(C[NH+]2CCC(N(C(=O)c3ccc(F)cc3)c3ccc(OC)c(OC)c3)CC2)c1O ZINC000034683234 569644353 /nfs/dbraw/zinc/64/43/53/569644353.db2.gz FRHFCSNCVUWGDT-UHFFFAOYSA-N 1 0 494.563 4.869 50 10 JJCARO COc1cccc(N(C(=O)c2ccc(F)cc2)C2CC[NH+](Cc3cccc(OC)c3O)CC2)c1 ZINC000034683421 569644357 /nfs/dbraw/zinc/64/43/57/569644357.db2.gz LORWOSUYVOKYNV-UHFFFAOYSA-N 1 0 464.537 4.860 50 10 JJCARO COc1cccc(N(C2CC[NH+](Cc3ccccc3O)CC2)S(=O)(=O)c2ccc(C)cc2)c1 ZINC000034684002 569644810 /nfs/dbraw/zinc/64/48/10/569644810.db2.gz BWCPYAFMPHSTFE-UHFFFAOYSA-N 1 0 466.603 4.569 50 10 JJCARO COc1ccc(CC[NH2+][C@@H]2CC(=O)N(c3ccc(N=Nc4ccccc4)cc3)C2=O)cc1OC ZINC000100712869 569767461 /nfs/dbraw/zinc/76/74/61/569767461.db2.gz UWIJXDXRDFCVLY-IOLSIOFCSA-N 1 0 458.518 4.583 50 10 JJCARO CC1=NN(c2ccccc2)C(=O)/C1=C/c1cn(C[C@@H](O)C[NH2+]Cc2ccccc2)c2ccccc12 ZINC000101359923 569794277 /nfs/dbraw/zinc/79/42/77/569794277.db2.gz HFIKYBCDMVMSNC-YABZZONLSA-N 1 0 464.569 4.598 50 10 JJCARO CC1=NN(c2ccccc2)C(=O)/C1=C/c1cn(C[C@H](O)C[N@@H+](C)Cc2ccccc2)c2ccccc12 ZINC000101366248 569794494 /nfs/dbraw/zinc/79/44/94/569794494.db2.gz AASCVVRBCAYONM-UPKGHWAZSA-N 1 0 478.596 4.940 50 10 JJCARO C[NH+]1CCN(CCCNC(=O)c2ccc(-n3c(-c4ccccc4)cc4c3CCCCC4)cc2)CC1 ZINC000020902535 195241644 /nfs/dbraw/zinc/24/16/44/195241644.db2.gz ZPELVPBRBKOEJY-UHFFFAOYSA-N 1 0 470.661 4.781 50 10 JJCARO Cc1ccc(CSc2nccc3c2ccn3CC(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)cc1 ZINC000033298600 524649104 /nfs/dbraw/zinc/64/91/04/524649104.db2.gz UFTGMCFYPPGHHW-UHFFFAOYSA-N 1 0 499.684 4.705 50 10 JJCARO CCN(CC)c1ccc([C@@H]2[C@H]3CCCC[C@]3(O)CC[N@@H+]2CC(=O)Nc2ccc(OC)cc2)cc1 ZINC000009089904 554890700 /nfs/dbraw/zinc/89/07/00/554890700.db2.gz ATAIQLAAFSDANW-KZQOYIJHSA-N 1 0 465.638 4.848 50 10 biogenic,in-vitro JJCARO COc1ccccc1C(=O)Nc1cccc(N2CCC([NH2+]Cc3cccc(F)c3F)CC2)c1 ZINC000011839679 555832484 /nfs/dbraw/zinc/83/24/84/555832484.db2.gz ABWQZJYJMMTMME-UHFFFAOYSA-N 1 0 451.517 4.984 50 10 JJCARO O=C(NC1CCCC1)c1cc2cc(C3(O)CC[NH+](Cc4cc(Cl)ccc4O)CC3)ccc2o1 ZINC000011963649 555870267 /nfs/dbraw/zinc/87/02/67/555870267.db2.gz NOSNHHIYVNIMES-UHFFFAOYSA-N 1 0 468.981 4.948 50 10 JJCARO Oc1ccccc1C[NH+]1CCC(c2nnc(SC[C@H]3CCCO3)n2Cc2ccccc2)CC1 ZINC000012164376 555932185 /nfs/dbraw/zinc/93/21/85/555932185.db2.gz ADYMXIJXWQBSCA-HSZRJFAPSA-N 1 0 464.635 4.683 50 10 JJCARO COc1ccc(CCC(=O)NC[C@H](c2ccc(N(C)C)cc2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000016914036 556177851 /nfs/dbraw/zinc/17/78/51/556177851.db2.gz ZKXGSUNQEASFMQ-MUUNZHRXSA-N 1 0 457.618 4.610 50 10 JJCARO CN(C)c1ccc(C[N@@H+]2CCCN(c3ccc(NC(=O)Nc4ccc(F)cc4F)cn3)CC2)cc1 ZINC000034682099 569643833 /nfs/dbraw/zinc/64/38/33/569643833.db2.gz CEVABUWGUXLUMO-UHFFFAOYSA-N 1 0 480.563 4.782 50 10 JJCARO COc1cccc(C[NH+]2CCC(N(c3ccc(F)cc3)S(=O)(=O)c3cccc(C)c3)CC2)c1O ZINC000034683938 569644826 /nfs/dbraw/zinc/64/48/26/569644826.db2.gz HHSAFVCBHZHORT-UHFFFAOYSA-N 1 0 484.593 4.708 50 10 JJCARO CN(C)c1ccc([C@H](CNC(=O)COc2ccc(Cl)cc2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000035349250 569681541 /nfs/dbraw/zinc/68/15/41/569681541.db2.gz GWDKKZGBTGKJAR-SANMLTNESA-N 1 0 464.009 4.701 50 10 JJCARO CC1(C)CC(NC=C2C(=O)N(c3nc4ccccc4s3)N=C2c2ccccc2)CC(C)(C)[NH2+]1 ZINC000095482941 569725042 /nfs/dbraw/zinc/72/50/42/569725042.db2.gz GTXGSZGEUVXCAA-MNDPQUGUSA-N 1 0 459.619 4.830 50 10 JJCARO CCCCc1nc2c(c(C)nn2-c2ccccc2)c(N2CCC[N@H+](Cc3ccccc3O)CC2)n1 ZINC000035924691 569728163 /nfs/dbraw/zinc/72/81/63/569728163.db2.gz KRZBTHHEDGKQHB-UHFFFAOYSA-N 1 0 470.621 4.884 50 10 JJCARO CCC[NH+](CCC)C[C@@H](O)Cn1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)c2ccccc21 ZINC000020439400 521647922 /nfs/dbraw/zinc/64/79/22/521647922.db2.gz YMBMLYIRQXNBDM-OTZYPNAKSA-N 1 0 458.606 4.930 50 10 JJCARO O=[N+]([O-])c1ccc(N2CC[NH+](Cc3c(O)ccc4ccccc43)CC2)cc1NCc1ccco1 ZINC000016425723 527362044 /nfs/dbraw/zinc/36/20/44/527362044.db2.gz COIFESHLDVDNBH-UHFFFAOYSA-N 1 0 458.518 4.981 50 10 JJCARO O=C(Nc1ccc2c(c1)OCO2)C1CC[NH+](Cc2c(O)ccc3cc(Br)ccc32)CC1 ZINC000009665667 555376699 /nfs/dbraw/zinc/37/66/99/555376699.db2.gz HJLGCPZTOWGAII-UHFFFAOYSA-N 1 0 483.362 4.887 50 10 JJCARO C[NH+](C)CCCNc1cc(N2CCN(c3ccccc3F)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000009612343 555445169 /nfs/dbraw/zinc/44/51/69/555445169.db2.gz FUGATQUUHVVRBQ-UHFFFAOYSA-N 1 0 499.590 4.869 50 10 JJCARO COc1ccc(N2CC[NH+](CCOc3ccc(-c4n[nH]cc4-c4ccccc4)c(O)c3)CC2)cc1 ZINC000024985739 556169625 /nfs/dbraw/zinc/16/96/25/556169625.db2.gz DBKGXGGHUWHRIX-UHFFFAOYSA-N 1 0 470.573 4.659 50 10 JJCARO Cc1ccc(N(C2CC[NH+](Cc3ccccc3O)CC2)S(=O)(=O)c2ccc(F)cc2)cc1F ZINC000034684010 569644755 /nfs/dbraw/zinc/64/47/55/569644755.db2.gz HWMIMUHOFATTPL-UHFFFAOYSA-N 1 0 472.557 4.839 50 10 JJCARO COc1ccc([C@H]2C[N@H+](Cc3ccc(OC)cc3O)C[C@H]2CN(Cc2ccc(F)cc2)C(C)=O)cc1 ZINC000034699372 569648655 /nfs/dbraw/zinc/64/86/55/569648655.db2.gz ILVAQNHNQBAJHN-RBJSKKJNSA-N 1 0 492.591 4.813 50 10 JJCARO CCOc1cccc([C@H]2CC(c3ccc(OC)c(OC)c3)=NC3(CC[NH+](C(C)C)CC3)N2)c1O ZINC000065298382 569670902 /nfs/dbraw/zinc/67/09/02/569670902.db2.gz FWRKKPKDNYUGIT-JOCHJYFZSA-N 1 0 467.610 4.532 50 10 biogenic JJCARO COc1cccc(N(C(=O)c2cccs2)C2CC[NH+](Cc3cccc(OC)c3O)CC2)c1 ZINC000040416051 569827936 /nfs/dbraw/zinc/82/79/36/569827936.db2.gz UTZWWYKTEZPIQH-UHFFFAOYSA-N 1 0 452.576 4.782 50 10 JJCARO CC(C)CCN1C(=O)N(Cc2cccnc2)C(=O)C12CC[NH+](C/C=C/c1ccc(N(C)C)cc1)CC2 ZINC000014754865 519653341 /nfs/dbraw/zinc/65/33/41/519653341.db2.gz RAUPKQDFCLDUHY-SOFGYWHQSA-N 1 0 489.664 4.506 50 10 JJCARO CC(C)CN1C(=O)N(CCc2ccccc2)C2(CC[NH+](C/C=C/c3ccc(N(C)C)cc3)CC2)C1=O ZINC000014740416 519719613 /nfs/dbraw/zinc/71/96/13/519719613.db2.gz MEOQCXOJOBLIIN-DHZHZOJOSA-N 1 0 488.676 4.763 50 10 JJCARO COc1ccc(C2=NC3(CC[NH+](Cc4ccccc4)CC3)N[C@@H](c3ccccc3O)C2)cc1OC ZINC000065297884 523875283 /nfs/dbraw/zinc/87/52/83/523875283.db2.gz AKOJZWBPQQLILY-RUZDIDTESA-N 1 0 471.601 4.925 50 10 biogenic JJCARO C[NH+](C)CCCNc1cc(N2CCN(c3ccccc3)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000009612344 555445186 /nfs/dbraw/zinc/44/51/86/555445186.db2.gz HUGJBFBFTYNLEL-UHFFFAOYSA-N 1 0 481.600 4.729 50 10 JJCARO Cc1cc2c(n1-c1ccc(C(=O)NCCCN3CC[NH+](C4CCCCC4)CC3)cc1)CCCC2 ZINC000020532489 555802687 /nfs/dbraw/zinc/80/26/87/555802687.db2.gz HPEPASWQLPBBOM-UHFFFAOYSA-N 1 0 462.682 4.735 50 10 JJCARO O=C(Nc1cccc(N2CCC([NH2+]CCOc3cccnc3)CC2)c1)c1cccc(C(F)(F)F)c1 ZINC000011786260 555819308 /nfs/dbraw/zinc/81/93/08/555819308.db2.gz JIEBBEMXRHHJHT-UHFFFAOYSA-N 1 0 484.522 4.990 50 10 JJCARO O=S(=O)(Nc1cccc(N2CCC([NH2+][C@H]3CCc4ccccc43)CC2)c1)c1ccc(F)cc1 ZINC000011912262 555860691 /nfs/dbraw/zinc/86/06/91/555860691.db2.gz AEZGUINLRULHBD-SANMLTNESA-N 1 0 465.594 4.872 50 10 JJCARO O=C(Nc1cccc(N2CCC([NH2+]CCCn3ccnc3)CC2)c1)c1cccc(C(F)(F)F)c1 ZINC000012149569 555921547 /nfs/dbraw/zinc/92/15/47/555921547.db2.gz ZLDSYBMDNRSLNC-UHFFFAOYSA-N 1 0 471.527 4.803 50 10 JJCARO COc1cccc(N(C2CC[NH+](Cc3ccc(N(C)C)cc3)CC2)S(=O)(=O)c2ccc(C)cc2)c1 ZINC000034683870 569644657 /nfs/dbraw/zinc/64/46/57/569644657.db2.gz JRIKKBGWUDPJOY-UHFFFAOYSA-N 1 0 493.673 4.930 50 10 JJCARO CCOC(=O)c1c(C[NH+](C)C)n(-c2ccccc2)c2cc(-c3cccnc3)c([O-])c(C[NH+](C)C)c21 ZINC000085393758 569710058 /nfs/dbraw/zinc/71/00/58/569710058.db2.gz OOGGPLKRDAQSKQ-UHFFFAOYSA-N 1 0 472.589 4.698 50 10 JJCARO Oc1ccccc1C[NH+]1CCC(c2nnc(SCCc3ccccc3)n2C[C@@H]2CCCO2)CC1 ZINC000014982463 526371105 /nfs/dbraw/zinc/37/11/05/526371105.db2.gz MWILSOJBUOMURR-DEOSSOPVSA-N 1 0 478.662 4.877 50 10 JJCARO COc1ccccc1[C@@H]1Oc2ccccc2C2=C1[C@@H](c1ccc(N(C)C)cc1)N1NC=NC1=N2 ZINC000000638004 553722053 /nfs/dbraw/zinc/72/20/53/553722053.db2.gz JVJUKJLDUWZDFU-FTJBHMTQSA-N 1 0 451.530 4.565 50 10 JJCARO CC(C)Oc1cccc(C(=O)[C@@H]2CCC[N@@H+](C3CCN(c4ccc5c(c4)OCO5)CC3)C2)c1 ZINC000015073951 555872020 /nfs/dbraw/zinc/87/20/20/555872020.db2.gz YYQKQILYJQWSHF-OAQYLSRUSA-N 1 0 450.579 4.766 50 10 JJCARO COc1cccc(C[NH+]2CCC(c3nnc(SC[C@@H]4CCCO4)n3Cc3ccccc3)CC2)c1O ZINC000012040045 555892593 /nfs/dbraw/zinc/89/25/93/555892593.db2.gz AQDHKSRWTBCSKG-QHCPKHFHSA-N 1 0 494.661 4.691 50 10 JJCARO COc1ccc(C(=O)N(c2ccc(OC)cc2)C2CC[NH+](Cc3cccc(OC)c3O)CC2)cc1 ZINC000034683211 569644268 /nfs/dbraw/zinc/64/42/68/569644268.db2.gz DKAXZGXXESEUPK-UHFFFAOYSA-N 1 0 476.573 4.729 50 10 JJCARO Cc1ccc(N(C2CC[NH+](Cc3ccccc3O)CC2)S(=O)(=O)c2cccc(C)c2)cc1 ZINC000034683967 569644747 /nfs/dbraw/zinc/64/47/47/569644747.db2.gz OXWAQHJSQFMLRY-UHFFFAOYSA-N 1 0 450.604 4.869 50 10 JJCARO CCN(CC)c1ccc(CN(CC[NH+](C)C)C(=O)C[C@H](C)CC(C)(C)C)c(OS(=O)(=O)CC)c1 ZINC000034921504 569672332 /nfs/dbraw/zinc/67/23/32/569672332.db2.gz WHCYCJFEODMNEP-NRFANRHFSA-N 1 0 497.746 4.614 50 10 JJCARO CC1=NN(c2ccccc2)C(=O)/C1=C/c1cn(C[C@@H](O)C[NH2+]Cc2ccc(F)cc2)c2ccccc12 ZINC000101354366 569794181 /nfs/dbraw/zinc/79/41/81/569794181.db2.gz WATPQMAWQGUGBL-DKEDDZTCSA-N 1 0 482.559 4.737 50 10 JJCARO COc1ccc2ccc(O)c(C[NH+]3CCC(C(=O)Nc4ccc(Br)cn4)CC3)c2c1 ZINC000040149213 569818703 /nfs/dbraw/zinc/81/87/03/569818703.db2.gz WLAGNNXHSDHOQH-UHFFFAOYSA-N 1 0 470.367 4.562 50 10 JJCARO CC[N@H+](CC(=O)Nc1ccc(NC(C)=O)cc1)Cc1c(O)ccc2cc(Br)ccc21 ZINC000003503912 194333765 /nfs/dbraw/zinc/33/37/65/194333765.db2.gz NZCAELJCGDLEBT-UHFFFAOYSA-N 1 0 470.367 4.727 50 10 JJCARO COc1ccc(C[N@H+](CC(=O)N2CCN(c3ccc(OC)cc3)CC2)[C@@H](C)Cc2cccs2)cc1 ZINC000012800927 195139332 /nfs/dbraw/zinc/13/93/32/195139332.db2.gz FOAMONWYBKVXCL-QFIPXVFZSA-N 1 0 493.673 4.547 50 10 JJCARO CC1(C)CC(NC=C2C(=O)N(c3nc4ccccc4s3)N=C2c2ccccc2)CC(C)(C)[NH2+]1 ZINC000019771433 520283432 /nfs/dbraw/zinc/28/34/32/520283432.db2.gz GTXGSZGEUVXCAA-KNTRCKAVSA-N 1 0 459.619 4.830 50 10 JJCARO CN(C)c1ccc(C[NH+]2CCC(N(c3ccc(F)cc3)S(=O)(=O)c3ccccc3)CC2)cc1 ZINC000034683679 522175706 /nfs/dbraw/zinc/17/57/06/522175706.db2.gz GHEXFQSLLZIEBF-UHFFFAOYSA-N 1 0 467.610 4.752 50 10 JJCARO C[C@@H]1CN(C(=O)c2cc3cc(C4(O)CC[NH+](Cc5cc(Cl)ccc5O)CC4)ccc3o2)C[C@H](C)O1 ZINC000014996443 524856812 /nfs/dbraw/zinc/85/68/12/524856812.db2.gz AOISLNMLWBSCIA-HDICACEKSA-N 1 0 499.007 4.525 50 10 JJCARO COc1cccc(-n2c(SC[C@@H]3CCCO3)nnc2C2CC[NH+](Cc3ccccc3O)CC2)c1 ZINC000012243580 525749753 /nfs/dbraw/zinc/74/97/53/525749753.db2.gz BSTHTAJODJYUNI-QHCPKHFHSA-N 1 0 480.634 4.632 50 10 JJCARO COc1ccc(N2CC[NH+](CCCNC(=O)c3ccc(-n4c(C)cc5ccccc54)s3)CC2)cc1 ZINC000009229197 555003572 /nfs/dbraw/zinc/00/35/72/555003572.db2.gz SZCDUEJMCVMNOB-UHFFFAOYSA-N 1 0 488.657 4.951 50 10 JJCARO C[C@H]1C(=O)[C@@H](C)[C@H](c2cc(Br)ccc2O)[NH2+][C@H]1c1cc(Br)ccc1O ZINC000013151436 555358768 /nfs/dbraw/zinc/35/87/68/555358768.db2.gz OABITYYYJTZDBK-AYBUMKCRSA-N 1 0 469.173 4.850 50 10 JJCARO CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CC[NH+](Cc2cc(OC)ccc2O)CC1 ZINC000011947693 555869973 /nfs/dbraw/zinc/86/99/73/555869973.db2.gz CBTXTMNPUNAKKV-UHFFFAOYSA-N 1 0 451.485 4.808 50 10 JJCARO COc1cccc(C[C@H](C2CC[NH+](Cc3cc(OC)ccc3O)CC2)N(C)C(=O)c2ccco2)c1 ZINC000012054156 555897547 /nfs/dbraw/zinc/89/75/47/555897547.db2.gz FNQSXLOCKCOMDH-RUZDIDTESA-N 1 0 478.589 4.598 50 10 JJCARO Cc1oc2ccc(O)c(CN3CC[NH+](Cc4ccccc4)CC3)c2c1C(=O)NC1CCCCC1 ZINC000019794045 556373628 /nfs/dbraw/zinc/37/36/28/556373628.db2.gz GZVPUFUQXZHGTP-UHFFFAOYSA-N 1 0 461.606 4.827 50 10 JJCARO COc1ccc(C2=NC3(CC[NH+](C(C)C)CC3)N[C@H](c3cc(Br)ccc3O)C2)cc1 ZINC000065298102 569670653 /nfs/dbraw/zinc/67/06/53/569670653.db2.gz WWZUOZYQYWDEFF-QFIPXVFZSA-N 1 0 472.427 4.888 50 10 biogenic JJCARO COc1ccc([C@@H]2C[N@H+](Cc3ccc(OC)cc3O)C[C@@H]2CN(Cc2ccc(F)cc2)C(C)=O)cc1 ZINC000105042301 569851844 /nfs/dbraw/zinc/85/18/44/569851844.db2.gz ILVAQNHNQBAJHN-YWEHKCAJSA-N 1 0 492.591 4.813 50 10 JJCARO CCN(CC)c1ccc(/C=C/C(=O)NCCN2CCC([N@H+](C)[C@H]3CCCC[C@H]3C)CC2)cc1 ZINC000245257882 570060818 /nfs/dbraw/zinc/06/08/18/570060818.db2.gz GBKLQKWGEDATFZ-PEXPBMJFSA-N 1 0 454.703 4.637 50 10 JJCARO CC(=O)N(c1nc(/C=C2/SC(=S)N(CCC[NH+](C)C)C2=O)cs1)c1cccc(C)c1C ZINC000012818269 195147964 /nfs/dbraw/zinc/14/79/64/195147964.db2.gz NITONQMUHBBUGW-XDHOZWIPSA-N 1 0 474.677 4.597 50 10 JJCARO COc1ccc(N2CC[NH+](CCCNC(=O)C3=Cc4sc5c(c4CS3)CCCC5)CC2)cc1 ZINC000020931385 195251550 /nfs/dbraw/zinc/25/15/50/195251550.db2.gz ZUJMSLFPJFBGBA-UHFFFAOYSA-N 1 0 483.703 4.552 50 10 JJCARO COc1ccccc1-c1cc2c(n(Cc3ccccc3)c1=O)CC[N@@H+](Cc1c(O)cccc1OC)C2 ZINC000014749802 524269912 /nfs/dbraw/zinc/26/99/12/524269912.db2.gz AOSVZDQNJWEHDA-UHFFFAOYSA-N 1 0 482.580 4.845 50 10 JJCARO COc1cc(-c2cc(=O)c3c(ccc(O)c3C[N@H+](C)Cc3ccccc3)o2)cc(OC)c1OC ZINC000008927007 554824495 /nfs/dbraw/zinc/82/44/95/554824495.db2.gz HKYLUQHIADCRGS-UHFFFAOYSA-N 1 0 461.514 4.823 50 10 JJCARO COc1cc(C2=NN3[C@@H](C2)c2ccccc2OC32CC[NH+](Cc3ccccc3)CC2)ccc1O ZINC000009216773 554985259 /nfs/dbraw/zinc/98/52/59/554985259.db2.gz FRBALMWQEZQDLO-DEOSSOPVSA-N 1 0 455.558 4.937 50 10 JJCARO CCOc1cc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCCC2)cc(OCC)c1OCC ZINC000009529626 555323894 /nfs/dbraw/zinc/32/38/94/555323894.db2.gz GVEPPIBFCBOVOW-HSZRJFAPSA-N 1 0 469.626 4.516 50 10 JJCARO CC(C)[NH+]1CCC2(CC1)N=C(c1ccc3c(c1)OCO3)C[C@H](c1cc(Br)ccc1O)N2 ZINC000009543082 555334897 /nfs/dbraw/zinc/33/48/97/555334897.db2.gz XUMNOAWFUBDHSU-HXUWFJFHSA-N 1 0 486.410 4.608 50 10 JJCARO CC(C)[NH+]1CCC2(CC1)N=C(c1ccc3c(c1)OCO3)C[C@@H](c1cc(Br)ccc1O)N2 ZINC000009543080 555334979 /nfs/dbraw/zinc/33/49/79/555334979.db2.gz XUMNOAWFUBDHSU-FQEVSTJZSA-N 1 0 486.410 4.608 50 10 JJCARO CCN(CC)c1ccc(/C=C/C(=O)NCCN2CCC([N@H+](C)[C@@H]3CCCC[C@@H]3C)CC2)cc1 ZINC000020241358 555736952 /nfs/dbraw/zinc/73/69/52/555736952.db2.gz GBKLQKWGEDATFZ-AXEPABHCSA-N 1 0 454.703 4.637 50 10 JJCARO C[NH+](C)CCCNc1cc(NCc2ccc3c(c2)OCO3)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000020322479 555770707 /nfs/dbraw/zinc/77/07/07/555770707.db2.gz FWUKLNGEDCGJCF-UHFFFAOYSA-N 1 0 470.529 4.744 50 10 JJCARO COc1cccc(O)c1C[NH+]1CCC([C@H](Cc2ccccc2)N(C(=O)c2ccccn2)C2CC2)CC1 ZINC000011869457 555845937 /nfs/dbraw/zinc/84/59/37/555845937.db2.gz JEOIYSOVTMVVSM-MHZLTWQESA-N 1 0 485.628 4.924 50 10 JJCARO COc1ccc(O)c(C[NH+]2CCC(c3nnc(SC[C@H]4CCCO4)n3Cc3ccccc3)CC2)c1 ZINC000012037551 555890641 /nfs/dbraw/zinc/89/06/41/555890641.db2.gz ULEQXKPVCQKXCH-XMMPIXPASA-N 1 0 494.661 4.691 50 10 JJCARO C/C(=C1/C(=O)N(c2nc3ccccc3s2)N=C1CSc1ccc(Cl)cc1)N1CC[NH+](C)CC1 ZINC000016949264 556183562 /nfs/dbraw/zinc/18/35/62/556183562.db2.gz YSYWMXHWPBILKI-JWGURIENSA-N 1 0 498.077 4.966 50 10 JJCARO CCOc1ccc(CC(=O)NC[C@@H](c2ccc(N(C)C)cc2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000017307604 556255253 /nfs/dbraw/zinc/25/52/53/556255253.db2.gz KOQYPSNSXBVMAJ-NDEPHWFRSA-N 1 0 457.618 4.610 50 10 JJCARO COc1ccc(C[N@H+](CC(=O)N2CCN(c3ccc(OC)cc3)CC2)[C@H](C)Cc2cccs2)cc1 ZINC000012800935 195139228 /nfs/dbraw/zinc/13/92/28/195139228.db2.gz FOAMONWYBKVXCL-JOCHJYFZSA-N 1 0 493.673 4.547 50 10 JJCARO O=C(Nc1ccc(C(=O)Nc2cccc(N3CC[NH+](CC4CC4)CC3)c2)cc1)c1cccs1 ZINC000058106836 195364882 /nfs/dbraw/zinc/36/48/82/195364882.db2.gz SFBHQUPRNAVQLG-UHFFFAOYSA-N 1 0 460.603 4.785 50 10 JJCARO COc1ccc(O)c(C[N@@H+]2CCOc3c(cc(-c4ccccc4C)cc3O[C@H]3CCOC3)C2)c1 ZINC000014882547 524746251 /nfs/dbraw/zinc/74/62/51/524746251.db2.gz ZBBNYTMURYAMMG-DEOSSOPVSA-N 1 0 461.558 4.939 50 10 JJCARO COc1ccccc1[C@@H]1Oc2ccccc2C2=C1[C@H](c1ccc(N(C)C)cc1)N1NC=NC1=N2 ZINC000000638002 553722089 /nfs/dbraw/zinc/72/20/89/553722089.db2.gz JVJUKJLDUWZDFU-UIOOFZCWSA-N 1 0 451.530 4.565 50 10 JJCARO COc1cc(C2=NN3[C@H](C2)c2ccccc2OC32CC[NH+](Cc3ccccc3)CC2)ccc1O ZINC000009216776 554985305 /nfs/dbraw/zinc/98/53/05/554985305.db2.gz FRBALMWQEZQDLO-XMMPIXPASA-N 1 0 455.558 4.937 50 10 JJCARO CN(C)c1ccc(C[NH+]2CCC3(CC2)C(=O)N(Cc2ccccc2)C(=O)N3CCc2ccccc2)cc1 ZINC000014538473 555827900 /nfs/dbraw/zinc/82/79/00/555827900.db2.gz KFKNMUIBAQUPGX-UHFFFAOYSA-N 1 0 496.655 4.794 50 10 JJCARO O=S(=O)(Nc1cccc(N2CCC([NH2+][C@@H]3CCc4ccccc43)CC2)c1)c1ccc(F)cc1 ZINC000011912261 555860607 /nfs/dbraw/zinc/86/06/07/555860607.db2.gz AEZGUINLRULHBD-AREMUKBSSA-N 1 0 465.594 4.872 50 10 JJCARO CCc1ccc(N(C2CC[NH+](Cc3ccccc3O)CC2)S(=O)(=O)c2ccccc2)cc1 ZINC000034683973 569644749 /nfs/dbraw/zinc/64/47/49/569644749.db2.gz WIUZKOYYPXNGJJ-UHFFFAOYSA-N 1 0 450.604 4.815 50 10 JJCARO Cc1ccccc1S(=O)(=O)N(c1ccc(F)cc1)C1CC[NH+](Cc2ccccc2O)CC1 ZINC000034683930 569644767 /nfs/dbraw/zinc/64/47/67/569644767.db2.gz RRIFNVMHNATQQS-UHFFFAOYSA-N 1 0 454.567 4.700 50 10 JJCARO CC1=NN(c2ccccc2)C(=O)/C1=C/c1cn(C[C@H](O)C[NH2+]Cc2ccc(F)cc2)c2ccccc12 ZINC000101354365 569794186 /nfs/dbraw/zinc/79/41/86/569794186.db2.gz WATPQMAWQGUGBL-RXKZJVHISA-N 1 0 482.559 4.737 50 10 JJCARO CN(C)c1ccc([C@H](c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)N2CC[NH+](CCO)CC2)cc1 ZINC000021486716 195302843 /nfs/dbraw/zinc/30/28/43/195302843.db2.gz ZEFVLIDAULRUJN-AREMUKBSSA-N 1 0 467.698 4.753 50 10 JJCARO COc1ccc(N2CC[NH+](CCCNC(=O)C34C[C@@H]5C[C@H](C3)CC(c3ccccc3)(C5)C4)CC2)cc1 ZINC000057910142 195360707 /nfs/dbraw/zinc/36/07/07/195360707.db2.gz VZZUDRCVKLZGRQ-YERGFUTFSA-N 1 0 487.688 4.862 50 10 JJCARO O=C(NC1CC[NH+](Cc2c(O)ccc3cc(Br)ccc32)CC1)c1ccc(F)cc1 ZINC000026649273 527528717 /nfs/dbraw/zinc/52/87/17/527528717.db2.gz YIGULHWPRDNPRH-UHFFFAOYSA-N 1 0 457.343 4.841 50 10 JJCARO C[C@H]1C(=O)[C@@H](C)[C@@H](c2cc(Br)ccc2O)[NH2+][C@H]1c1cc(Br)ccc1O ZINC000013151434 555358785 /nfs/dbraw/zinc/35/87/85/555358785.db2.gz OABITYYYJTZDBK-MOGXELDJSA-N 1 0 469.173 4.850 50 10 JJCARO CCN(CC)c1ccc([C@@H]2[C@@H]3CCCC[C@@]3(O)CC[N@@H+]2CC(=O)Nc2ccc(OC)cc2)cc1 ZINC000013778554 555617740 /nfs/dbraw/zinc/61/77/40/555617740.db2.gz ATAIQLAAFSDANW-KJYTXNCISA-N 1 0 465.638 4.848 50 10 biogenic,in-vitro JJCARO COc1cccc(C[NH+]2CCC(C(=O)N(CCc3ccccc3)Cc3ccccc3)CC2)c1O ZINC000013941795 555652686 /nfs/dbraw/zinc/65/26/86/555652686.db2.gz YTBNZVQCMUEUIG-UHFFFAOYSA-N 1 0 458.602 4.884 50 10 JJCARO Cc1cc2c(n1-c1ccc(C(=O)NCCCN3CC[NH+](Cc4ccccc4)CC3)cc1)CC[C@@H](C)C2 ZINC000020532493 555802731 /nfs/dbraw/zinc/80/27/31/555802731.db2.gz JPSUZRFCIBTOKW-XMMPIXPASA-N 1 0 484.688 4.848 50 10 JJCARO COc1ccc(N2CC[NH+](CCNc3ncnc4scc(-c5ccc(F)cc5)c43)CC2)cc1 ZINC000021643031 555855621 /nfs/dbraw/zinc/85/56/21/555855621.db2.gz UWZLZKOIOYDCSI-UHFFFAOYSA-N 1 0 463.582 4.740 50 10 JJCARO COc1ccc(S[C@@H]2C[C@@H](C(=O)Nc3ccc4nccnc4c3)[N@H+](Cc3ccccc3O)C2)cc1 ZINC000012099745 555907010 /nfs/dbraw/zinc/90/70/10/555907010.db2.gz BAPDJFMQZDUQPR-RDGATRHJSA-N 1 0 486.597 4.718 50 10 JJCARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O ZINC000012585011 556082749 /nfs/dbraw/zinc/08/27/49/556082749.db2.gz FQWDMFUZGCGJFM-UHFFFAOYSA-N 1 0 458.945 4.510 50 10 JJCARO Cc1onc(-c2ccccc2Cl)c1C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)[NH+](C)C ZINC000013008161 556199858 /nfs/dbraw/zinc/19/98/58/556199858.db2.gz BZGQLSIDXOCSIJ-JOCHJYFZSA-N 1 0 452.986 4.719 50 10 JJCARO CC[NH+]1CCN(Cc2c3c(ccc2O)oc(C)c3C(=O)Nc2cccc(C(F)(F)F)c2)CC1 ZINC000019794028 556373452 /nfs/dbraw/zinc/37/34/52/556373452.db2.gz ZIEORZBTTRHPEF-UHFFFAOYSA-N 1 0 461.484 4.855 50 10 JJCARO OCCOCCN1CC[NH+](CC/C=C2\c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000031938651 556411680 /nfs/dbraw/zinc/41/16/80/556411680.db2.gz KZLMZAAAQRUNKZ-DENHBWNVSA-N 1 0 478.580 4.618 50 10 JJCARO COCCNc1cc(N2CC[NH+](C3CCCCC3)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000008603426 562945934 /nfs/dbraw/zinc/94/59/34/562945934.db2.gz KGFHSCPYHABWRU-UHFFFAOYSA-N 1 0 460.578 4.552 50 10 JJCARO COc1cccc(N(C2CC[NH+](Cc3cccc(OC)c3O)CC2)S(=O)(=O)c2ccc(C)cc2)c1 ZINC000034684004 569644789 /nfs/dbraw/zinc/64/47/89/569644789.db2.gz RCWMZRPTUILOGR-UHFFFAOYSA-N 1 0 496.629 4.578 50 10 JJCARO COc1ccc([C@H]2C[N@H+](Cc3ccc(OC)cc3O)C[C@@H]2CN(Cc2ccc(F)cc2)C(C)=O)cc1 ZINC000034699373 569648589 /nfs/dbraw/zinc/64/85/89/569648589.db2.gz ILVAQNHNQBAJHN-UFHPHHKVSA-N 1 0 492.591 4.813 50 10 JJCARO COc1cccc(C2=NC3(CC[NH+](C(C)C)CC3)N[C@H](c3cc(Br)ccc3O)C2)c1 ZINC000065298123 569670776 /nfs/dbraw/zinc/67/07/76/569670776.db2.gz BJMLSHZGPQPRNA-QFIPXVFZSA-N 1 0 472.427 4.888 50 10 biogenic JJCARO CCN(CC)c1ccc(CN(CC[NH+](C)C)C(=O)C[C@@H](C)CC(C)(C)C)c(OS(=O)(=O)CC)c1 ZINC000034921503 569672409 /nfs/dbraw/zinc/67/24/09/569672409.db2.gz WHCYCJFEODMNEP-OAQYLSRUSA-N 1 0 497.746 4.614 50 10 JJCARO COc1ccc(CC[NH2+][C@H]2CC(=O)N(c3ccc(N=Nc4ccccc4)cc3)C2=O)cc1OC ZINC000100712871 569767534 /nfs/dbraw/zinc/76/75/34/569767534.db2.gz UWIJXDXRDFCVLY-HHMPRKGLSA-N 1 0 458.518 4.583 50 10 JJCARO CC1=NN(c2ccccc2)C(=O)/C1=C/c1cn(C[C@@H](O)C[N@@H+](C)Cc2ccccc2)c2ccccc12 ZINC000101366251 569794536 /nfs/dbraw/zinc/79/45/36/569794536.db2.gz AASCVVRBCAYONM-CPVAOEHFSA-N 1 0 478.596 4.940 50 10 JJCARO CCn1cc(Br)c(C(=O)Nc2cc(Br)ccc2[N+](=O)NC(C)(C)C)n1 ZINC000225429062 569996290 /nfs/dbraw/zinc/99/62/90/569996290.db2.gz DVMIBASTRBPXOT-UHFFFAOYSA-O 1 0 474.177 4.964 50 10 JJCARO COc1ccc(-c2csc3ncnc(NCC[NH+]4CCN(c5ccc(OC)cc5)CC4)c23)cc1 ZINC000021643158 195318957 /nfs/dbraw/zinc/31/89/57/195318957.db2.gz TWMXDDHHQPLKHW-UHFFFAOYSA-N 1 0 475.618 4.610 50 10 JJCARO COc1ccc(N2CC[NH+](CCCNC(=O)c3ccc4nc(CCc5ccccc5)oc4c3)CC2)cc1 ZINC000008611121 524422759 /nfs/dbraw/zinc/42/27/59/524422759.db2.gz CHWMWCOQPMIZIP-UHFFFAOYSA-N 1 0 498.627 4.564 50 10 JJCARO COc1cccc(-n2c(SC[C@H]3CCCO3)nnc2C2CC[NH+](Cc3ccccc3O)CC2)c1 ZINC000012243581 525748595 /nfs/dbraw/zinc/74/85/95/525748595.db2.gz BSTHTAJODJYUNI-HSZRJFAPSA-N 1 0 480.634 4.632 50 10 JJCARO CCN(CC)c1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)CC[N@@H+]2CC(=O)Nc2ccc(OC)cc2)cc1 ZINC000009089903 554890714 /nfs/dbraw/zinc/89/07/14/554890714.db2.gz ATAIQLAAFSDANW-ITHJLQSDSA-N 1 0 465.638 4.848 50 10 biogenic,in-vitro JJCARO COc1ccc(C2=NN(c3ccc(OC)cc3)C(=O)C2=C(C)NC2CC(C)(C)[NH2+]C(C)(C)C2)cc1 ZINC000019943953 555562243 /nfs/dbraw/zinc/56/22/43/555562243.db2.gz WAPUKUVWGXEWST-MOHJPFBDSA-N 1 0 476.621 4.628 50 10 JJCARO COc1ccc(N2CC[NH+](C[C@H](O)COc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)CC2)cc1 ZINC000020110082 555645945 /nfs/dbraw/zinc/64/59/45/555645945.db2.gz PUECVCSPYSIXSA-JFEPRVOOSA-N 1 0 476.661 4.725 50 10 JJCARO Cc1cc2c(n1-c1ccc(C(=O)NCCCN3CCC([NH+]4CCCCC4)CC3)cc1)CCCC2 ZINC000020532486 555802716 /nfs/dbraw/zinc/80/27/16/555802716.db2.gz BKRAQBAHSYCEDB-UHFFFAOYSA-N 1 0 462.682 4.735 50 10 JJCARO COc1ccc(O)c(C[NH+]2CCC([C@H](Cc3ccccc3)N(C(=O)c3ccccn3)C3CC3)CC2)c1 ZINC000012037492 555890669 /nfs/dbraw/zinc/89/06/69/555890669.db2.gz PINUEAPBGNSMBG-NDEPHWFRSA-N 1 0 485.628 4.924 50 10 JJCARO COc1ccccc1C(=O)Nc1cccc(N2CCC([NH2+]Cc3ccc(-n4cccn4)cc3)CC2)c1 ZINC000012243228 555946682 /nfs/dbraw/zinc/94/66/82/555946682.db2.gz SJYZKLXAKLTEPV-UHFFFAOYSA-N 1 0 481.600 4.892 50 10 JJCARO COc1ccc(CCC(=O)NC[C@@H](c2ccc(N(C)C)cc2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000016914041 556177915 /nfs/dbraw/zinc/17/79/15/556177915.db2.gz ZKXGSUNQEASFMQ-NDEPHWFRSA-N 1 0 457.618 4.610 50 10 JJCARO CCOc1cccc([C@@H]2CC(c3ccc(OC)c(OC)c3)=NC3(CC[NH+](C(C)C)CC3)N2)c1O ZINC000065298380 569670882 /nfs/dbraw/zinc/67/08/82/569670882.db2.gz FWRKKPKDNYUGIT-QFIPXVFZSA-N 1 0 467.610 4.532 50 10 biogenic JJCARO CC(NC1CC(C)(C)[NH2+]C(C)(C)C1)=C1C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F ZINC000095482946 569725036 /nfs/dbraw/zinc/72/50/36/569725036.db2.gz JITGTSXQZLWEDI-VBKFSLOCSA-N 1 0 465.545 4.734 50 10 JJCARO CC1=NN(c2ccccc2)C(=O)/C1=C/c1cn(C[C@H](O)C[NH2+]Cc2ccccc2)c2ccccc12 ZINC000101359920 569794270 /nfs/dbraw/zinc/79/42/70/569794270.db2.gz HFIKYBCDMVMSNC-VMBKIOOXSA-N 1 0 464.569 4.598 50 10 JJCARO COc1ccc(-n2c(/C=C\N(C)C)c([N+](=O)[O-])c3ccc(O)c(C[NH+]4CCCCC4)c32)cc1 ZINC000210125628 569876004 /nfs/dbraw/zinc/87/60/04/569876004.db2.gz MOIRJUBNJWFQEH-SSZFMOIBSA-N 1 0 450.539 4.771 50 10 JJCARO