smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)CN1C(=O)N(Cc2ccccn2)C(=O)C12CC[NH+](Cc1ccc3c(c1)CCCN3C)CC2 ZINC000014751610 519719407 /nfs/dbraw/zinc/71/94/07/519719407.db2.gz FIIHPGUYTVSGIK-UHFFFAOYSA-N 1 0 475.637 3.919 50 10 JHCARO CC[NH+]1CCN(c2ccc(NC=C3C(=O)NC(=S)N(CCC4=CCCCC4)C3=O)cc2)CC1 ZINC000001270746 553939486 /nfs/dbraw/zinc/93/94/86/553939486.db2.gz JFDPKDCHYIGWFH-RELWKKBWSA-N 1 0 467.639 3.669 50 10 JHCARO CCCCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CC[NH+](CC)CC2)SC1=S ZINC000002321410 554147576 /nfs/dbraw/zinc/14/75/76/554147576.db2.gz CIVRJVSSLSPFKV-CYVLTUHYSA-N 1 0 485.679 3.536 50 10 JHCARO CC[N@@H+]1CCc2c(sc3c2C(=O)N[C@H](c2cc(I)ccc2O)N3)C1 ZINC000008927635 554824946 /nfs/dbraw/zinc/82/49/46/554824946.db2.gz LQGFNZSXTQKHSN-HNNXBMFYSA-N 1 0 455.321 3.865 50 10 JHCARO CN1CCCc2cc([C@@H](CNC(=O)C(=O)Nc3ccc(F)c(F)c3)[NH+]3CCCCC3)ccc21 ZINC000009138320 554933629 /nfs/dbraw/zinc/93/36/29/554933629.db2.gz CTXNHPGGWPRBGN-HSZRJFAPSA-N 1 0 456.537 3.629 50 10 JHCARO CCCCCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CC[NH+](CC)CC2)SC1=S ZINC000013617696 555537206 /nfs/dbraw/zinc/53/72/06/555537206.db2.gz BEOQYAJJVZDJGB-JZJYNLBNSA-N 1 0 499.706 3.926 50 10 JHCARO CN(C)c1ccc(C[N@@H+]2CCCN(c3ccc(NC(=O)COc4ccccc4)cn3)CC2)cc1 ZINC000034681975 569643751 /nfs/dbraw/zinc/64/37/51/569643751.db2.gz UPLGDCHYYGSNKM-UHFFFAOYSA-N 1 0 459.594 3.877 50 10 JHCARO Cc1cc(C(=O)[C@H](C)[NH2+]CCc2ccc(S(N)(=O)=O)cc2)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000003440650 194325238 /nfs/dbraw/zinc/32/52/38/194325238.db2.gz FYXPTJWBSBCGSN-INIZCTEOSA-N 1 0 491.560 3.746 50 10 JHCARO CC(C)Oc1ccc(C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CC[NH+](C)CC2)cc1 ZINC000022734733 519778776 /nfs/dbraw/zinc/77/87/76/519778776.db2.gz VRYQZAQQGKCPDL-AREMUKBSSA-N 1 0 450.627 3.575 50 10 JHCARO CN1CCCc2cc([C@H](CNC(=O)c3ccc(Br)cc3)N3CC[NH+](C)CC3)ccc21 ZINC000022734800 523918843 /nfs/dbraw/zinc/91/88/43/523918843.db2.gz HGYJUVLLLKWDFI-QHCPKHFHSA-N 1 0 471.443 3.550 50 10 JHCARO COc1ccc(O)c(C[N@@H+]2CCC[C@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)c1 ZINC000012206348 524741023 /nfs/dbraw/zinc/74/10/23/524741023.db2.gz DPOKSJUQTRFKED-HSZRJFAPSA-N 1 0 451.611 3.737 50 10 JHCARO COc1ccc(S(=O)(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCCC2)c(OC)c1 ZINC000008800235 554686934 /nfs/dbraw/zinc/68/69/34/554686934.db2.gz YXJFZAKYADFOJZ-HSZRJFAPSA-N 1 0 473.639 3.592 50 10 JHCARO Cc1c(Cl)cccc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)[NH+]1CCCC1 ZINC000009135711 554932451 /nfs/dbraw/zinc/93/24/51/554932451.db2.gz WLBMXVBPLFYLKD-HSZRJFAPSA-N 1 0 455.002 3.923 50 10 JHCARO COc1ccc(CCN2C(=O)N(CC(C)C)C(=O)C23CC[NH+](Cc2ccccc2O)CC3)cc1 ZINC000014532432 555820295 /nfs/dbraw/zinc/82/02/95/555820295.db2.gz XKXCCOCMUXBULE-UHFFFAOYSA-N 1 0 465.594 3.898 50 10 JHCARO CSc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)[NH+]1CCCCC1 ZINC000013007973 556199507 /nfs/dbraw/zinc/19/95/07/556199507.db2.gz FHBXIRBQYNHDDQ-QFIPXVFZSA-N 1 0 452.624 3.683 50 10 JHCARO CO[C@]12C[C@@H](COC(=O)c3cncc(Br)c3)C[N@H+](C)[C@@H]1Cc1cn(C)c3cccc2c13 ZINC000003873817 194365824 /nfs/dbraw/zinc/36/58/24/194365824.db2.gz YSEXMKHXIOCEJA-FVFQAYNVSA-N 1 0 484.394 3.911 50 10 world JHCARO C[NH+]1CCN(c2ccc(CNC(=O)CSc3nccnc3Sc3ccccc3)cc2)CC1 ZINC000033288909 523925557 /nfs/dbraw/zinc/92/55/57/523925557.db2.gz RFCLEAKWZFCXPT-UHFFFAOYSA-N 1 0 465.648 3.788 50 10 JHCARO COc1ccc(CN2C(=O)c3cccc(N4CC[NH+](Cc5cc(OC)ccc5O)CC4)c3C2=O)cc1 ZINC000014885911 524021846 /nfs/dbraw/zinc/02/18/46/524021846.db2.gz KFDYAFNKKDOYDX-UHFFFAOYSA-N 1 0 487.556 3.528 50 10 JHCARO COc1ccc(OC)c(S(=O)(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCCC2)c1 ZINC000008800164 554686999 /nfs/dbraw/zinc/68/69/99/554686999.db2.gz JLKUOZDYPAZFHW-QHCPKHFHSA-N 1 0 473.639 3.592 50 10 JHCARO O=C1N[C@](c2ccccn2)(C2CC[NH+](Cc3ccccc3O)CC2)C(=O)N1CCc1cccs1 ZINC000011910717 555858319 /nfs/dbraw/zinc/85/83/19/555858319.db2.gz FOHZSLONNWNJJZ-SANMLTNESA-N 1 0 476.602 3.751 50 10 JHCARO CCN(CC)c1ccc(C[N@H+]2CCc3nnc([C@@H](C)NC(=O)CCc4ccccc4)n3CC2)cc1 ZINC000023337957 556047225 /nfs/dbraw/zinc/04/72/25/556047225.db2.gz GUIFLZCICLUFTO-JOCHJYFZSA-N 1 0 474.653 3.993 50 10 JHCARO COc1ccc(Cl)cc1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)[NH+]1CCCCC1 ZINC000023858096 556093076 /nfs/dbraw/zinc/09/30/76/556093076.db2.gz QFFRRHGBBUXXEA-QFIPXVFZSA-N 1 0 471.001 3.623 50 10 JHCARO CN1c2ccccc2[C@@]2(C1=O)[N@H+](C)C[C@@H](c1ccccc1)[C@]21SC(=S)N(Cc2ccco2)C1=O ZINC000102776981 569823632 /nfs/dbraw/zinc/82/36/32/569823632.db2.gz MPVNNLAKGHBISK-YMSRPXOMSA-N 1 0 489.622 3.980 50 10 JHCARO CCOC(=O)[C@@H]1CCC[N@@H+](C2CCN(c3cccc(NS(=O)(=O)c4ccc(F)cc4)c3)CC2)C1 ZINC000014984394 521114685 /nfs/dbraw/zinc/11/46/85/521114685.db2.gz KMUSZBRHQINVQP-LJQANCHMSA-N 1 0 489.613 3.870 50 10 JHCARO CCOc1cccc(C[NH+]2CCC(C(=O)N3CCN(c4ccccc4OCC)CC3)CC2)c1O ZINC000009246836 521336014 /nfs/dbraw/zinc/33/60/14/521336014.db2.gz PQHCRQLIQDNMDF-UHFFFAOYSA-N 1 0 467.610 3.750 50 10 JHCARO CN1CCCc2cc([C@H](CNC(=O)c3ccc(C(F)(F)F)cc3)N3CC[NH+](C)CC3)ccc21 ZINC000022734745 523917978 /nfs/dbraw/zinc/91/79/78/523917978.db2.gz CPWPOJNHXGBVCC-QHCPKHFHSA-N 1 0 460.544 3.806 50 10 JHCARO COc1ccc(S(=O)(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCCC2)cc1C ZINC000008800204 554686949 /nfs/dbraw/zinc/68/69/49/554686949.db2.gz IGYDYVMZLGXTEF-XMMPIXPASA-N 1 0 457.640 3.892 50 10 JHCARO COc1ccc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCCC2)cc1C ZINC000008800203 554686958 /nfs/dbraw/zinc/68/69/58/554686958.db2.gz IGYDYVMZLGXTEF-DEOSSOPVSA-N 1 0 457.640 3.892 50 10 JHCARO CC[NH+]1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N(C3CCCCC3)C2=O)CC1 ZINC000008834789 554732855 /nfs/dbraw/zinc/73/28/55/554732855.db2.gz ZBBZIZNJQCXFOM-SILNSSARSA-N 1 0 497.690 3.679 50 10 JHCARO Cc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)[NH+]2CCCCC2)cc1Cl ZINC000013008129 556199932 /nfs/dbraw/zinc/19/99/32/556199932.db2.gz NDDMUVHWECNQTP-QHCPKHFHSA-N 1 0 455.002 3.923 50 10 JHCARO CCCCCCN1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2CC[NH+](CC)CC2)SC1=S ZINC000033452750 520074136 /nfs/dbraw/zinc/07/41/36/520074136.db2.gz BEOQYAJJVZDJGB-LVZFUZTISA-N 1 0 499.706 3.926 50 10 JHCARO CCCCCCN1C(=O)/C(=C\c2c(=O)n3cc(C)ccc3nc2N2CC[NH+](CC)CC2)SC1=S ZINC000033581166 520074838 /nfs/dbraw/zinc/07/48/38/520074838.db2.gz KZUYXYVOFNBLCY-CAPFRKAQSA-N 1 0 499.706 3.926 50 10 JHCARO COc1ccc(OC)c(S(=O)(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCCC2)c1 ZINC000008800163 554686982 /nfs/dbraw/zinc/68/69/82/554686982.db2.gz JLKUOZDYPAZFHW-HSZRJFAPSA-N 1 0 473.639 3.592 50 10 JHCARO CSc1cccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCC2)c1 ZINC000009135539 554932080 /nfs/dbraw/zinc/93/20/80/554932080.db2.gz GOZTWJTXFZKUJD-HSZRJFAPSA-N 1 0 452.624 3.683 50 10 JHCARO COc1ccc(Cl)cc1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)[NH+]1CCCC1 ZINC000009135745 554932462 /nfs/dbraw/zinc/93/24/62/554932462.db2.gz FEXCKWFFMNOUHA-QFIPXVFZSA-N 1 0 471.001 3.623 50 10 JHCARO CN1CCCc2cc([C@@H](CNC(=O)C(=O)NCc3ccccc3Cl)[NH+]3CCCCC3)ccc21 ZINC000009165140 554950840 /nfs/dbraw/zinc/95/08/40/554950840.db2.gz CMMOGLXVFOCDPQ-XMMPIXPASA-N 1 0 469.029 3.682 50 10 JHCARO COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CC[NH+](Cc1cc(Cl)ccc1O)CC2 ZINC000014530946 555817970 /nfs/dbraw/zinc/81/79/70/555817970.db2.gz WJXXKRVFBADIKG-UHFFFAOYSA-N 1 0 471.985 3.881 50 10 JHCARO CCOc1cccc(C[N@@H+]2C[C@H](Sc3ccc(F)cc3)C[C@H]2C(=O)N2CCOCC2)c1O ZINC000012134485 555912623 /nfs/dbraw/zinc/91/26/23/555912623.db2.gz PGMKHWHGLJXEHZ-RTWAWAEBSA-N 1 0 460.571 3.524 50 10 JHCARO COc1ccc(N2CC[NH+](CCCNC(=O)c3cnc(SC)nc3-c3ccccc3)CC2)cc1 ZINC000015681116 555950340 /nfs/dbraw/zinc/95/03/40/555950340.db2.gz QYZDASURNFWUQX-UHFFFAOYSA-N 1 0 477.634 3.816 50 10 JHCARO COc1ccc(N2CC[NH+](CCCNC(=O)[C@@H]3Cc4ccccc4N3C(=O)c3ccccc3)CC2)cc1 ZINC000015773970 555992421 /nfs/dbraw/zinc/99/24/21/555992421.db2.gz KUTUREGBOLGWQW-NDEPHWFRSA-N 1 0 498.627 3.595 50 10 JHCARO C[NH+]1CCC2(CC1)N=C(c1ccc3c(c1)OCO3)C[C@@H](c1cc(Br)ccc1O)N2 ZINC000065298141 569670676 /nfs/dbraw/zinc/67/06/76/569670676.db2.gz UWNIVYIXUXFUIV-SFHVURJKSA-N 1 0 458.356 3.829 50 10 biogenic JHCARO Cc1c(Cl)cccc1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)[NH+]1CCCC1 ZINC000009135709 194562684 /nfs/dbraw/zinc/56/26/84/194562684.db2.gz WLBMXVBPLFYLKD-QHCPKHFHSA-N 1 0 455.002 3.923 50 10 JHCARO CCOc1cccc(C[NH+]2CCC(O)(c3ccc4oc(C(=O)NC[C@H]5CCCO5)cc4c3)CC2)c1O ZINC000014961065 521338503 /nfs/dbraw/zinc/33/85/03/521338503.db2.gz FESXWKOPNKGYHY-JOCHJYFZSA-N 1 0 494.588 3.930 50 10 JHCARO C[NH+](C)CCCNc1cc(N2CCN(C3CCCCC3)CC2)c(N)c2c1C(=O)c1ccccc1C2=O ZINC000009130700 554930619 /nfs/dbraw/zinc/93/06/19/554930619.db2.gz JIVXFTQQUAUIKC-UHFFFAOYSA-N 1 0 489.664 3.863 50 10 JHCARO Cc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCCC2)cc1F ZINC000009138328 554933676 /nfs/dbraw/zinc/93/36/76/554933676.db2.gz ZSSIDVQBEXWMOW-XMMPIXPASA-N 1 0 452.574 3.798 50 10 JHCARO O=C1N[C@@](c2ccccn2)(C2CC[NH+](Cc3ccccc3O)CC2)C(=O)N1CCc1cccs1 ZINC000011910718 555858278 /nfs/dbraw/zinc/85/82/78/555858278.db2.gz FOHZSLONNWNJJZ-AREMUKBSSA-N 1 0 476.602 3.751 50 10 JHCARO COc1ccc(N2CC[NH+](CCCNC(=O)[C@H]3Cc4ccccc4N3C(=O)c3ccccc3)CC2)cc1 ZINC000015773972 555992396 /nfs/dbraw/zinc/99/23/96/555992396.db2.gz KUTUREGBOLGWQW-MUUNZHRXSA-N 1 0 498.627 3.595 50 10 JHCARO CN1c2ccccc2[C@@]2(C1=O)[N@H+](C)C[C@@H](c1ccco1)[C@@]21SC(=S)N(Cc2ccccc2)C1=O ZINC000035851573 569716379 /nfs/dbraw/zinc/71/63/79/569716379.db2.gz KMMWZRLEGSDVLQ-CNVLFFCLSA-N 1 0 489.622 3.980 50 10 JHCARO Cc1ccc2c(c1)[C@]1(C(=O)N2C)[N@H+](C)C[C@@H](c2ccco2)[C@]12SC(=S)N(Cc1ccco1)C2=O ZINC000035855628 569716927 /nfs/dbraw/zinc/71/69/27/569716927.db2.gz DZPGGQKWPDGVDA-PISWEHOVSA-N 1 0 493.610 3.881 50 10 JHCARO COc1ccc(N2CC[N@H+](C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@]56O[C@@H]6[C@H]34)C[C@H]2C)cc1 ZINC000252694049 570094754 /nfs/dbraw/zinc/09/47/54/570094754.db2.gz HORBAYPOSKXLJO-TWDJJLALSA-N 1 0 454.611 3.731 50 10 biogenic JHCARO COc1ccc(O)c(C[NH+]2CCC(n3nccc3NC(=O)CCOc3ccccc3)CC2)c1 ZINC000012458918 524736903 /nfs/dbraw/zinc/73/69/03/524736903.db2.gz BJNJSIYQXLOOPE-UHFFFAOYSA-N 1 0 450.539 3.842 50 10 JHCARO Cc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCC2)cc1Cl ZINC000009135770 554932478 /nfs/dbraw/zinc/93/24/78/554932478.db2.gz HBUZIPZTZQJSIB-HSZRJFAPSA-N 1 0 455.002 3.923 50 10 JHCARO COc1ccc(N2CC[NH+](CCCNC(=O)c3cc4c(s3)c3ccccc3oc4=O)CC2)cc1 ZINC000009776753 555495027 /nfs/dbraw/zinc/49/50/27/555495027.db2.gz JGQNHZPAHZCLOO-UHFFFAOYSA-N 1 0 477.586 3.958 50 10 JHCARO COc1ccccc1C(=O)N[C@@H]1c2ccccc2C2(CC[NH+](Cc3c(O)cccc3OC)CC2)[C@H]1O ZINC000011839668 562957797 /nfs/dbraw/zinc/95/77/97/562957797.db2.gz NAEKKNBYVIPNSH-SXOMAYOGSA-N 1 0 488.584 3.789 50 10 JHCARO COc1ccc(N2CC[NH+](Cc3coc(=O)c(C[N@@H+]4CC[C@H](c5ccccc5)C4)c3[O-])CC2)cc1 ZINC000101412870 569797258 /nfs/dbraw/zinc/79/72/58/569797258.db2.gz PJGXFBRLOOWTGJ-QFIPXVFZSA-N 1 0 475.589 3.666 50 10 JHCARO COc1ccc(N2CC[N@H+](C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@]56O[C@@H]6[C@H]34)C[C@@H]2C)cc1 ZINC000252694048 570094709 /nfs/dbraw/zinc/09/47/09/570094709.db2.gz HORBAYPOSKXLJO-PDOMTONPSA-N 1 0 454.611 3.731 50 10 biogenic JHCARO COc1ccc(N2CC[N@H+](C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@@H]5C[C@H]34)C[C@@H]2C)cc1 ZINC000252694822 570094905 /nfs/dbraw/zinc/09/49/05/570094905.db2.gz QNAQXRSCTQFKEU-QYKZEPPYSA-N 1 0 454.611 3.733 50 10 biogenic JHCARO CO[C@@]12C[C@@H](COC(=O)c3cncc(Br)c3)C[N@H+](C)[C@@H]1Cc1cn(C)c3cccc2c13 ZINC000003873816 194365890 /nfs/dbraw/zinc/36/58/90/194365890.db2.gz YSEXMKHXIOCEJA-YFMCZXFPSA-N 1 0 484.394 3.911 50 10 JHCARO CCCN1CCCc2cc(C[NH+]3CCC4(CC3)C(=O)N(Cc3cccnc3)C(=O)N4C)ccc21 ZINC000014748124 519854648 /nfs/dbraw/zinc/85/46/48/519854648.db2.gz FCMYXQKZLNHMNT-UHFFFAOYSA-N 1 0 461.610 3.673 50 10 JHCARO COc1ccc(O)c(C[NH+]2CCC(n3nccc3NC(=O)[C@H](OC)c3ccccc3)CC2)c1 ZINC000012314103 524737548 /nfs/dbraw/zinc/73/75/48/524737548.db2.gz AHFIUPKAVUFDOK-XMMPIXPASA-N 1 0 450.539 3.761 50 10 JHCARO COc1ccc(N2CC[NH+](CCCNC(=O)c3ccc(C[S@](=O)c4ccc(C)cc4)o3)CC2)cc1 ZINC000009115702 554902553 /nfs/dbraw/zinc/90/25/53/554902553.db2.gz YHLUALYMVRWJLL-PGUFJCEWSA-N 1 0 495.645 3.847 50 10 JHCARO COc1ccc(O)c(C[NH+]2CCC3(CC2)C(=O)N(C2Cc4ccccc4C2)C(=O)N3CC(C)C)c1 ZINC000014530436 555817334 /nfs/dbraw/zinc/81/73/34/555817334.db2.gz KPGOYXMUYTYSFK-UHFFFAOYSA-N 1 0 477.605 3.823 50 10 JHCARO COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CC[N@H+](Cc1ccc(N(C)C)cc1)CC2 ZINC000020599447 555840976 /nfs/dbraw/zinc/84/09/76/555840976.db2.gz RJAXJIIUFRNXSZ-UHFFFAOYSA-N 1 0 489.616 3.771 50 10 JHCARO COc1ccc(C[NH+]2CCN(c3cccc4c3C(=O)N(Cc3ccsc3)C4=O)CC2)c(O)c1 ZINC000012160880 555930878 /nfs/dbraw/zinc/93/08/78/555930878.db2.gz XRVQEXJDHSFPTM-UHFFFAOYSA-N 1 0 463.559 3.581 50 10 JHCARO CN1C[C@@H](c2ccco2)[C@]2(SC(=S)N(Cc3ccco3)C2=O)[C@@]12c1ccccc1N(C)C2=O ZINC000248160439 570075849 /nfs/dbraw/zinc/07/58/49/570075849.db2.gz XGWDKKQRZROUIT-YRUKQIKQSA-N 1 0 479.583 3.573 50 10 JHCARO COc1ccc(OC)c([N+]2=C3SCCCN3[C@](O)(c3ccc(Br)cc3)C2)c1 ZINC000002965883 194184471 /nfs/dbraw/zinc/18/44/71/194184471.db2.gz BLSCAKMOWADBEM-HXUWFJFHSA-N 1 0 450.378 3.637 50 10 JHCARO CN1CCCc2cc([C@H](CNC(=O)C(=O)Nc3ccc(F)c(Cl)c3)[NH+]3CCCC3)ccc21 ZINC000009135586 194562415 /nfs/dbraw/zinc/56/24/15/194562415.db2.gz BOMSTQVCLNAOSH-QFIPXVFZSA-N 1 0 458.965 3.753 50 10 JHCARO COc1cc(C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCC2)cc(OC)c1OC ZINC000016838190 522117960 /nfs/dbraw/zinc/11/79/60/522117960.db2.gz PZQXJEFMPIYCKB-QFIPXVFZSA-N 1 0 453.583 3.662 50 10 JHCARO CN1CCCc2cc([C@@H](CNC(=O)c3ccc(C(F)(F)F)cc3)N3CC[NH+](C)CC3)ccc21 ZINC000022734748 523922745 /nfs/dbraw/zinc/92/27/45/523922745.db2.gz CPWPOJNHXGBVCC-HSZRJFAPSA-N 1 0 460.544 3.806 50 10 JHCARO CN1CCc2cc([C@H](CNC(=O)Cc3ccc(-c4ccccc4)cc3)N3CC[NH+](C)CC3)ccc21 ZINC000022733702 523999065 /nfs/dbraw/zinc/99/90/65/523999065.db2.gz DSYBGUXZZYEYLE-LJAQVGFWSA-N 1 0 468.645 3.993 50 10 JHCARO CCCCCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CC[NH+](CC)CC2)SC1=S ZINC000008858062 554754846 /nfs/dbraw/zinc/75/48/46/554754846.db2.gz KZUYXYVOFNBLCY-SILNSSARSA-N 1 0 499.706 3.926 50 10 JHCARO Cc1cc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCC2)c2ccccc2n1 ZINC000009135672 554932498 /nfs/dbraw/zinc/93/24/98/554932498.db2.gz YXKRPVAPRZATSY-SANMLTNESA-N 1 0 471.605 3.817 50 10 JHCARO COc1ccc(C)cc1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)[NH+]1CCCCC1 ZINC000009138127 554933045 /nfs/dbraw/zinc/93/30/45/554933045.db2.gz SYIVJZVRVWCGNM-DEOSSOPVSA-N 1 0 464.610 3.668 50 10 JHCARO CN1CCCc2cc([C@@H](CNC(=O)C(=O)Nc3ccc(F)cc3F)[NH+]3CCCCC3)ccc21 ZINC000009138297 554933635 /nfs/dbraw/zinc/93/36/35/554933635.db2.gz IUZBUOKKEALKKV-HSZRJFAPSA-N 1 0 456.537 3.629 50 10 JHCARO Oc1ccc2cc(Br)ccc2c1C[NH+]1CCN(Cc2nnc3n2CCCCC3)CC1 ZINC000022928455 555978998 /nfs/dbraw/zinc/97/89/98/555978998.db2.gz JXPOGZKCAMMPQW-UHFFFAOYSA-N 1 0 470.415 3.944 50 10 JHCARO C[N@@H+]1C[C@H](c2ccccc2)[C@@]2(SC(=S)N(Cc3ccco3)C2=O)[C@]12C(=O)Nc1ccccc12 ZINC000035851932 563120828 /nfs/dbraw/zinc/12/08/28/563120828.db2.gz WNNPRGGVTYMKOL-NGXZDTIWSA-N 1 0 475.595 3.956 50 10 JHCARO COc1cccc2c(O)c([C@@H](c3cc(OC)c(OC)c(OC)c3)[NH+]3CCN(C)CC3)ccc12 ZINC000020650599 195195922 /nfs/dbraw/zinc/19/59/22/195195922.db2.gz GCOVQPILSGBZPY-XMMPIXPASA-N 1 0 452.551 3.917 50 10 JHCARO COc1ccc(O)c(C[N@@H+]2CCC[C@@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)c1 ZINC000012206340 524736298 /nfs/dbraw/zinc/73/62/98/524736298.db2.gz DPOKSJUQTRFKED-QHCPKHFHSA-N 1 0 451.611 3.737 50 10 JHCARO C[C@@H](NC(=O)CCc1ccccc1)c1nnc2n1CC[N@@H+](C/C=C/c1ccc(N(C)C)cc1)CC2 ZINC000012247696 525092057 /nfs/dbraw/zinc/09/20/57/525092057.db2.gz BXIUNBDRKXJLGV-HWWNHIDJSA-N 1 0 472.637 3.726 50 10 JHCARO CC[N@@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(I)ccc2O)N3)C1 ZINC000008927637 554824937 /nfs/dbraw/zinc/82/49/37/554824937.db2.gz LQGFNZSXTQKHSN-OAHLLOKOSA-N 1 0 455.321 3.865 50 10 JHCARO CSc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)[NH+]1CCCC1 ZINC000009135574 554932428 /nfs/dbraw/zinc/93/24/28/554932428.db2.gz XWRMMBXSAKOUSA-QFIPXVFZSA-N 1 0 452.624 3.683 50 10 JHCARO CN1CCCc2cc([C@H](CNC(=O)C(=O)Nc3cc(F)ccc3F)[NH+]3CCCCC3)ccc21 ZINC000009138306 554933616 /nfs/dbraw/zinc/93/36/16/554933616.db2.gz LQJZBDBDELUALX-QHCPKHFHSA-N 1 0 456.537 3.629 50 10 JHCARO COc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)[NH+]2CCCCC2)cc1Cl ZINC000013008032 556199513 /nfs/dbraw/zinc/19/95/13/556199513.db2.gz PKMDNVCAXDBHJP-QFIPXVFZSA-N 1 0 471.001 3.623 50 10 JHCARO CN(C)c1ccc([C@H](CNS(=O)(=O)c2ccc(Br)cc2)[NH+]2CCCC2)cc1 ZINC000008608823 562947144 /nfs/dbraw/zinc/94/71/44/562947144.db2.gz GJEVCPFQTOPWQS-FQEVSTJZSA-N 1 0 452.418 3.631 50 10 JHCARO COc1ccc(N2CC[N@H+](C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@H]5C[C@H]34)C[C@@H]2C)cc1 ZINC000252694821 570094900 /nfs/dbraw/zinc/09/49/00/570094900.db2.gz QNAQXRSCTQFKEU-JQSKSPHYSA-N 1 0 454.611 3.733 50 10 biogenic JHCARO Cn1cc(C2=C(c3ccc4cc5n(c4c3)CC[C@H](C[NH+](C)C)C5)C(=O)NC2=O)c2ccccc21 ZINC000002245242 521877864 /nfs/dbraw/zinc/87/78/64/521877864.db2.gz MJZPKYUVFUQNEV-KRWDZBQOSA-N 1 0 452.558 3.824 50 10 in-vitro JHCARO CN1CCCc2cc([C@@H](CNC(=O)c3ccccc3Br)N3CC[NH+](C)CC3)ccc21 ZINC000022734828 523921044 /nfs/dbraw/zinc/92/10/44/523921044.db2.gz OJENZIPGHYTLCS-HSZRJFAPSA-N 1 0 471.443 3.550 50 10 JHCARO C[NH+]1CCN(c2ccc(CNC(=O)[C@H]3CCCN(c4nccnc4Oc4ccccc4)C3)cc2)CC1 ZINC000033289166 523925189 /nfs/dbraw/zinc/92/51/89/523925189.db2.gz ITDIWRSCFOBFEC-QHCPKHFHSA-N 1 0 486.620 3.554 50 10 JHCARO CC(=O)Nc1ccc(S(=O)(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCCC2)c(C)c1 ZINC000008800272 554686967 /nfs/dbraw/zinc/68/69/67/554686967.db2.gz OZAGUENMHJPOHR-RUZDIDTESA-N 1 0 484.666 3.841 50 10 JHCARO COC(=O)CC1=NN(c2nc3ccccc3s2)C(=O)C1=C(C)NC1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000019899358 555535122 /nfs/dbraw/zinc/53/51/22/555535122.db2.gz YEDRRLIUZAOMIK-ZHZULCJRSA-N 1 0 469.611 3.735 50 10 JHCARO Cc1cc(C)n(CC[NH2+]C2CCN(c3cccc(NS(=O)(=O)c4ccc(F)cc4)c3)CC2)n1 ZINC000012150641 555922832 /nfs/dbraw/zinc/92/28/32/555922832.db2.gz BXARPNAAIJCUBS-UHFFFAOYSA-N 1 0 471.602 3.698 50 10 JHCARO CCOc1cc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CC[NH+](C)CC2)cc(OCC)c1OCC ZINC000023080556 556006723 /nfs/dbraw/zinc/00/67/23/556006723.db2.gz ZXPKHHUJCCOTKN-DEOSSOPVSA-N 1 0 498.668 3.667 50 10 JHCARO CO[C@]12C[C@H](COC(=O)c3cncc(Br)c3)C[N@H+](C)[C@H]1Cc1cn(C)c3cccc2c13 ZINC000090506349 569720941 /nfs/dbraw/zinc/72/09/41/569720941.db2.gz YSEXMKHXIOCEJA-WIRXAFICSA-N 1 0 484.394 3.911 50 10 in-vitro JHCARO CN1CCc2cc([C@@H](CNC(=O)Cc3ccc(-c4ccccc4)cc3)N3CC[NH+](C)CC3)ccc21 ZINC000022733705 523997892 /nfs/dbraw/zinc/99/78/92/523997892.db2.gz DSYBGUXZZYEYLE-GDLZYMKVSA-N 1 0 468.645 3.993 50 10 JHCARO COc1ccccc1C(=O)Nc1cccc(N2CCC([N@@H+]3CCCN(c4ncccn4)CC3)CC2)c1 ZINC000014975541 524358685 /nfs/dbraw/zinc/35/86/85/524358685.db2.gz FXVCWNVZKBAZQQ-UHFFFAOYSA-N 1 0 486.620 3.919 50 10 JHCARO CN1CCCc2cc([C@@H](CNC(=O)C(=O)NCc3ccc(Cl)cc3)[NH+]3CCCCC3)ccc21 ZINC000009138051 554933040 /nfs/dbraw/zinc/93/30/40/554933040.db2.gz CLOUPTMQQKXQJQ-XMMPIXPASA-N 1 0 469.029 3.682 50 10 JHCARO O=C(Nc1cccc(N2CCC([NH2+]C[C@@H]3CCS(=O)(=O)C3)CC2)c1)c1cccc(C(F)(F)F)c1 ZINC000011785986 555819068 /nfs/dbraw/zinc/81/90/68/555819068.db2.gz JTWYYRDISHUUIT-KRWDZBQOSA-N 1 0 495.567 3.951 50 10 JHCARO CCN(CC)c1ccc(C[N@H+]2CCc3nnc([C@H](C)NC(=O)CCc4ccccc4)n3CC2)cc1 ZINC000023337959 556047274 /nfs/dbraw/zinc/04/72/74/556047274.db2.gz GUIFLZCICLUFTO-QFIPXVFZSA-N 1 0 474.653 3.993 50 10 JHCARO CSc1cccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)[NH+]2CCCCC2)c1 ZINC000013007930 556199462 /nfs/dbraw/zinc/19/94/62/556199462.db2.gz XCAGSADEKNZLTL-HSZRJFAPSA-N 1 0 452.624 3.683 50 10 JHCARO Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)[NH+]1CCCCC1 ZINC000013008134 556199771 /nfs/dbraw/zinc/19/97/71/556199771.db2.gz WJJBONMWNSSADQ-HSZRJFAPSA-N 1 0 455.002 3.923 50 10 JHCARO CCN(CC)c1ccc(CN2C[C@@H]([NH2+]Cc3ccccc3)C[C@H]2C(=O)NCc2cccnc2)cc1 ZINC000039542519 569810176 /nfs/dbraw/zinc/81/01/76/569810176.db2.gz PAFILOKMLONILM-XCZPVHLTSA-N 1 0 471.649 3.977 50 10 JHCARO COc1ccc(N2CC[N@H+](C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@H]5C[C@H]34)C[C@H]2C)cc1 ZINC000252694820 570094937 /nfs/dbraw/zinc/09/49/37/570094937.db2.gz QNAQXRSCTQFKEU-JMOCWXMQSA-N 1 0 454.611 3.733 50 10 biogenic JHCARO CCC[NH+]1CCN(c2ncnc3sc(C(=O)N4CCN(c5ccc(OC)cc5)CC4)c(C)c32)CC1 ZINC000033048392 519860644 /nfs/dbraw/zinc/86/06/44/519860644.db2.gz YBYNXMLWTFQDGD-UHFFFAOYSA-N 1 0 494.665 3.503 50 10 JHCARO Cc1ccccc1N1C(=O)C(=CNCC[NH+]2CCCCC2)C(=O)N(c2ccccc2C)C1=S ZINC000002301466 554139602 /nfs/dbraw/zinc/13/96/02/554139602.db2.gz HIYZEJHRLAXARS-UHFFFAOYSA-N 1 0 462.619 3.928 50 10 JHCARO CN1CCc2cc([C@@H](CNC(=O)C(=O)Nc3ccc(C(F)(F)F)cc3)[NH+]3CCCC3)ccc21 ZINC000008964117 554838226 /nfs/dbraw/zinc/83/82/26/554838226.db2.gz QBUPXMACTMKUGW-OAQYLSRUSA-N 1 0 460.500 3.590 50 10 JHCARO CSc1cccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCC2)c1 ZINC000009135540 554932069 /nfs/dbraw/zinc/93/20/69/554932069.db2.gz GOZTWJTXFZKUJD-QHCPKHFHSA-N 1 0 452.624 3.683 50 10 JHCARO Cc1ccc2c(c1)[C@]1(C(=O)N2C)[N@H+](C)C[C@H](c2ccco2)[C@@]12SC(=S)N(Cc1ccco1)C2=O ZINC000013541752 555489325 /nfs/dbraw/zinc/48/93/25/555489325.db2.gz DZPGGQKWPDGVDA-XYHYBEPMSA-N 1 0 493.610 3.881 50 10 JHCARO COc1ccc(Cl)cc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)[NH+]1CCCCC1 ZINC000023858094 556093230 /nfs/dbraw/zinc/09/32/30/556093230.db2.gz QFFRRHGBBUXXEA-JOCHJYFZSA-N 1 0 471.001 3.623 50 10 JHCARO C[NH+]1CCN(c2ccc(CNC(=O)C3CCN(Cc4c(F)cccc4Cl)CC3)cc2)CC1 ZINC000067613898 569688783 /nfs/dbraw/zinc/68/87/83/569688783.db2.gz PFJGRRJJCQUYKG-UHFFFAOYSA-N 1 0 459.009 3.759 50 10 JHCARO COc1ccc(N2CC[NH+](Cc3coc(=O)c(C[N@@H+]4CC[C@@H](c5ccccc5)C4)c3[O-])CC2)cc1 ZINC000101412871 569797272 /nfs/dbraw/zinc/79/72/72/569797272.db2.gz PJGXFBRLOOWTGJ-JOCHJYFZSA-N 1 0 475.589 3.666 50 10 JHCARO CN1c2ccccc2[C@@]2(C1=O)[N@H+](C)C[C@@H](c1ccco1)[C@]21SC(=S)N(Cc2ccccc2)C1=O ZINC000102768965 569823408 /nfs/dbraw/zinc/82/34/08/569823408.db2.gz KMMWZRLEGSDVLQ-RRWZXMNXSA-N 1 0 489.622 3.980 50 10 JHCARO CC[NH+](CC)Cc1cc(NC[C@@H](O)Cn2cnc3cc(Cl)c(Cl)cc3c2=O)ccc1O ZINC000004517557 194391578 /nfs/dbraw/zinc/39/15/78/194391578.db2.gz ZSTRWVXGCAPPIJ-MRXNPFEDSA-N 1 0 465.381 3.724 50 10 JHCARO CCOc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)[NH+]1CCCCC1 ZINC000009165161 554950739 /nfs/dbraw/zinc/95/07/39/554950739.db2.gz YLKHGYULEGUXBD-DEOSSOPVSA-N 1 0 464.610 3.750 50 10 JHCARO COc1ccccc1C(=O)Nc1cccc(N2CCC([NH+]3CCN(c4cnccn4)CC3)CC2)c1 ZINC000012190334 555937384 /nfs/dbraw/zinc/93/73/84/555937384.db2.gz WWOBSHISPJFYTJ-UHFFFAOYSA-N 1 0 472.593 3.529 50 10 JHCARO CSc1cccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)[NH+]2CCCCC2)c1 ZINC000013007934 556199440 /nfs/dbraw/zinc/19/94/40/556199440.db2.gz XCAGSADEKNZLTL-QHCPKHFHSA-N 1 0 452.624 3.683 50 10 JHCARO CN1CCc2cc([C@H](CNC(=O)C(=O)Nc3ccc(C(F)(F)F)cc3)[NH+]3CCCCC3)ccc21 ZINC000013008022 556199448 /nfs/dbraw/zinc/19/94/48/556199448.db2.gz AYQLYWPRXOZWSV-QFIPXVFZSA-N 1 0 474.527 3.980 50 10 JHCARO CN1CCc2cc([C@@H](CNC(=O)C(=O)Nc3ccc(C(F)(F)F)cc3)[NH+]3CCCCC3)ccc21 ZINC000013008019 556199470 /nfs/dbraw/zinc/19/94/70/556199470.db2.gz AYQLYWPRXOZWSV-JOCHJYFZSA-N 1 0 474.527 3.980 50 10 JHCARO Cc1cc(C[NH2+]Cc2ccco2)c(C)n1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 ZINC000013113292 556317519 /nfs/dbraw/zinc/31/75/19/556317519.db2.gz BRNPPWYDJDLLRT-UHFFFAOYSA-N 1 0 498.649 3.598 50 10 JHCARO CCOC(=O)c1nc2cc(C)c(C)cc2nc1NCC[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000032501639 556437069 /nfs/dbraw/zinc/43/70/69/556437069.db2.gz TWLRIHQIFRTZJK-UHFFFAOYSA-N 1 0 463.582 3.666 50 10 JHCARO CC[NH+]1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2/SC(=S)N(C3CCCCC3)C2=O)CC1 ZINC000033887706 569636994 /nfs/dbraw/zinc/63/69/94/569636994.db2.gz ZBBZIZNJQCXFOM-CAPFRKAQSA-N 1 0 497.690 3.679 50 10 JHCARO CCN(CC)c1ccc(CN(CC[NH+](C)C)C(=O)c2ccccc2C)c(OS(=O)(=O)CC)c1 ZINC000034921501 569672343 /nfs/dbraw/zinc/67/23/43/569672343.db2.gz DTDXLIKIRKSDCI-UHFFFAOYSA-N 1 0 475.655 3.774 50 10 JHCARO COc1cc2c(cc1OC)[C@H](c1ccccc1O)N([C@H]1CC(=O)N(c3ccccc3)C1=O)CC2 ZINC000137843189 569865282 /nfs/dbraw/zinc/86/52/82/569865282.db2.gz NAMUXVGCWMQULM-LVXARBLLSA-N 1 0 458.514 3.689 50 10 JHCARO COc1cccc(-c2cc3ccc([O-])c(C[N@H+]4C[C@H]5C[C@H](Cn6c(=O)cccc65)C4)c3oc2=O)c1 ZINC000217537098 569880286 /nfs/dbraw/zinc/88/02/86/569880286.db2.gz YHKCDUGPWBMDFQ-FXAWDEMLSA-N 1 0 470.525 3.955 50 10 JHCARO COc1ccc(OC)c([N+]2=C3SCCCN3[C@@](O)(c3ccc(Br)cc3)C2)c1 ZINC000002965881 194184087 /nfs/dbraw/zinc/18/40/87/194184087.db2.gz BLSCAKMOWADBEM-FQEVSTJZSA-N 1 0 450.378 3.637 50 10 JHCARO Cn1ccnc1SCC[NH2+]C1CCN(c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)CC1 ZINC000012246107 527448450 /nfs/dbraw/zinc/44/84/50/527448450.db2.gz SMDFGHWRDRGVTR-UHFFFAOYSA-N 1 0 489.642 3.711 50 10 JHCARO CO[C@@]12C[C@H](COC(=O)c3cncc(Br)c3)C[N@H+](C)[C@H]1Cc1cn(C)c3cccc2c13 ZINC000000538071 553711070 /nfs/dbraw/zinc/71/10/70/553711070.db2.gz YSEXMKHXIOCEJA-OQHVVPOVSA-N 1 0 484.394 3.911 50 10 JHCARO CCOc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCCC2)cc1 ZINC000009138148 554933428 /nfs/dbraw/zinc/93/34/28/554933428.db2.gz JWGWUNRCIGCSQR-RUZDIDTESA-N 1 0 464.610 3.750 50 10 JHCARO C[NH+](C)CCNc1cc(N2CCN(C(=O)c3ccco3)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000009641270 555351617 /nfs/dbraw/zinc/35/16/17/555351617.db2.gz YIPSHIMYSDBWNX-UHFFFAOYSA-N 1 0 485.544 3.568 50 10 JHCARO O=C(Nc1cccc(N2CCC([NH2+]C[C@H]3CCS(=O)(=O)C3)CC2)c1)c1cccc(C(F)(F)F)c1 ZINC000011785987 555818998 /nfs/dbraw/zinc/81/89/98/555818998.db2.gz JTWYYRDISHUUIT-QGZVFWFLSA-N 1 0 495.567 3.951 50 10 JHCARO CN1CCc2cc([C@H](CNC(=O)C(=O)Nc3cccc(C(F)(F)F)c3)[NH+]3CCCCC3)ccc21 ZINC000013008142 556199781 /nfs/dbraw/zinc/19/97/81/556199781.db2.gz YRAXFAHZXPDPGN-QFIPXVFZSA-N 1 0 474.527 3.980 50 10 JHCARO COc1ccccc1C(=O)Nc1cccc(N2CCC([NH2+][C@@H](Cc3ccccc3)C(N)=O)CC2)c1 ZINC000055152756 569591095 /nfs/dbraw/zinc/59/10/95/569591095.db2.gz ULMNJKQGJZLESN-VWLOTQADSA-N 1 0 472.589 3.603 50 10 JHCARO COc1ccc(N2CC[NH+](CCCNC(=O)CC3CCN(C(=O)c4ccc(C)cc4)CC3)CC2)cc1 ZINC000032974202 569605351 /nfs/dbraw/zinc/60/53/51/569605351.db2.gz WTHKCEDBKQNHAP-UHFFFAOYSA-N 1 0 492.664 3.574 50 10 JHCARO CCC[NH+]1CCN(c2ncnc3sc(C(=O)NCc4ccc(N(C)C)cc4)c(C)c32)CC1 ZINC000033048434 519860427 /nfs/dbraw/zinc/86/04/27/519860427.db2.gz PVQDMAJCWVCSKB-UHFFFAOYSA-N 1 0 452.628 3.528 50 10 JHCARO CCN(CC)c1ccc(C[N@H+]2CCc3nnc([C@H](C)NC(=O)c4ccccc4C)n3CC2)cc1 ZINC000020450118 520895562 /nfs/dbraw/zinc/89/55/62/520895562.db2.gz DYDIILBWWQPBGC-NRFANRHFSA-N 1 0 460.626 3.982 50 10 JHCARO C[NH+]1CCN(c2ccc(CNC(=O)[C@@H]3CCCN(c4nccnc4Oc4ccccc4)C3)cc2)CC1 ZINC000033289165 523925528 /nfs/dbraw/zinc/92/55/28/523925528.db2.gz ITDIWRSCFOBFEC-HSZRJFAPSA-N 1 0 486.620 3.554 50 10 JHCARO COc1cccc(C[NH+]2CCC(n3nccc3NC(=O)CCOc3ccccc3)CC2)c1O ZINC000012300073 525934169 /nfs/dbraw/zinc/93/41/69/525934169.db2.gz TUBDZACMMBOLNP-UHFFFAOYSA-N 1 0 450.539 3.842 50 10 JHCARO CN1CCCc2cc([C@H](CNC(=O)C(=O)NCc3ccc(Cl)cc3)[NH+]3CCCCC3)ccc21 ZINC000009138055 554933051 /nfs/dbraw/zinc/93/30/51/554933051.db2.gz CLOUPTMQQKXQJQ-DEOSSOPVSA-N 1 0 469.029 3.682 50 10 JHCARO COc1ccc(CCN2C(=O)N(C)C(=O)C23CC[NH+](Cc2ccc4c(c2)CCCN4C)CC3)cc1 ZINC000014541110 555831396 /nfs/dbraw/zinc/83/13/96/555831396.db2.gz HYBDVWOZFJBRRF-UHFFFAOYSA-N 1 0 476.621 3.549 50 10 JHCARO CN1CCc2cc([C@@H](CNC(=O)C(=O)Nc3ccc(F)c(Cl)c3)[NH+]3CCCCC3)ccc21 ZINC000013007986 556199398 /nfs/dbraw/zinc/19/93/98/556199398.db2.gz GVWPPXGEWUWRQV-JOCHJYFZSA-N 1 0 458.965 3.753 50 10 JHCARO CN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccc(Br)cc2)[NH+]2CCCC2)cc1 ZINC000008608822 562947137 /nfs/dbraw/zinc/94/71/37/562947137.db2.gz GJEVCPFQTOPWQS-HXUWFJFHSA-N 1 0 452.418 3.631 50 10 JHCARO Cc1ccc2c(c1)[C@]1(C(=O)N2C)[N@H+](C)C[C@H](c2ccco2)[C@]12SC(=S)N(Cc1ccco1)C2=O ZINC000102776477 569823583 /nfs/dbraw/zinc/82/35/83/569823583.db2.gz DZPGGQKWPDGVDA-ZYKLXPEUSA-N 1 0 493.610 3.881 50 10 JHCARO CC[NH+](CC)Cc1cc(NC[C@H](O)Cn2cnc3cc(Cl)c(Cl)cc3c2=O)ccc1O ZINC000004517555 194391625 /nfs/dbraw/zinc/39/16/25/194391625.db2.gz ZSTRWVXGCAPPIJ-INIZCTEOSA-N 1 0 465.381 3.724 50 10 JHCARO CCN(CC)c1ccc(C[N@H+]2CCc3nnc([C@H](C)NC(=O)c4cc(F)ccc4F)n3CC2)cc1 ZINC000020909401 195245938 /nfs/dbraw/zinc/24/59/38/195245938.db2.gz OBXOTVBJWZGDLD-SFHVURJKSA-N 1 0 482.579 3.952 50 10 JHCARO COc1ccc(N2CC[NH+](CCCNC(=O)c3cnn(-c4ccc(C)cc4)c3-n3cccc3)CC2)cc1 ZINC000008592116 524425011 /nfs/dbraw/zinc/42/50/11/524425011.db2.gz AZJWBBVFOIEKEN-UHFFFAOYSA-N 1 0 498.631 3.922 50 10 JHCARO COc1ccc(O)c(C[NH+]2CCC(n3nccc3NC(=O)[C@@H](OC)c3ccccc3)CC2)c1 ZINC000012314104 524739391 /nfs/dbraw/zinc/73/93/91/524739391.db2.gz AHFIUPKAVUFDOK-DEOSSOPVSA-N 1 0 450.539 3.761 50 10 JHCARO CN1CCCc2cc([C@H](CNC(=O)C(=O)Nc3ccc(C(F)(F)F)cc3)[NH+]3CCCC3)ccc21 ZINC000009135613 554932439 /nfs/dbraw/zinc/93/24/39/554932439.db2.gz FLTVJWIXGLIDHF-QFIPXVFZSA-N 1 0 474.527 3.980 50 10 JHCARO CSc1ccccc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)[NH+]1CCCCC1 ZINC000013007971 556199390 /nfs/dbraw/zinc/19/93/90/556199390.db2.gz FHBXIRBQYNHDDQ-JOCHJYFZSA-N 1 0 452.624 3.683 50 10 JHCARO Cc1cc(C(=O)[C@@H](C)[NH2+]CCc2ccc(S(N)(=O)=O)cc2)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000003440647 194325088 /nfs/dbraw/zinc/32/50/88/194325088.db2.gz FYXPTJWBSBCGSN-MRXNPFEDSA-N 1 0 491.560 3.746 50 10 JHCARO CCN(CC)c1ccc(C[N@H+]2CCc3nnc([C@@H](C)NC(=O)c4cc(F)ccc4F)n3CC2)cc1 ZINC000020909398 195245918 /nfs/dbraw/zinc/24/59/18/195245918.db2.gz OBXOTVBJWZGDLD-GOSISDBHSA-N 1 0 482.579 3.952 50 10 JHCARO CN(C)c1ccc(/C=C/C[NH2+][C@H]2C[C@@H](C(=O)NCc3cccnc3)N(C3Cc4ccccc4C3)C2)cc1 ZINC000019731491 522126920 /nfs/dbraw/zinc/12/69/20/522126920.db2.gz MQURPAMBWHMLOZ-LBTRHOMSSA-N 1 0 495.671 3.677 50 10 JHCARO CN1CCCc2cc([C@@H](CNC(=O)c3ccccc3C(F)(F)F)N3CC[NH+](C)CC3)ccc21 ZINC000022734767 523921087 /nfs/dbraw/zinc/92/10/87/523921087.db2.gz ILXLDVRIEQBTEW-HSZRJFAPSA-N 1 0 460.544 3.806 50 10 JHCARO COc1ccc(N2CC[NH+](CCCNC(=O)c3c(C)nn(-c4ccccc4)c3-n3cccc3)CC2)cc1 ZINC000008933610 554827730 /nfs/dbraw/zinc/82/77/30/554827730.db2.gz JWOLEFPIWGKBGO-UHFFFAOYSA-N 1 0 498.631 3.922 50 10 JHCARO CN1CCc2cc([C@H](CNC(=O)C(=O)Nc3cccc(C(F)(F)F)c3)[NH+]3CCCC3)ccc21 ZINC000008964200 554838266 /nfs/dbraw/zinc/83/82/66/554838266.db2.gz RIALYYBXAVEWNG-NRFANRHFSA-N 1 0 460.500 3.590 50 10 JHCARO O=S(=O)(Nc1cccc(N2CCC([NH2+]CCc3cscn3)CC2)c1)c1ccc(F)cc1 ZINC000011840830 555833552 /nfs/dbraw/zinc/83/35/52/555833552.db2.gz XSSGQAUUUSYPNX-UHFFFAOYSA-N 1 0 460.600 3.884 50 10 JHCARO CCCc1nc2c3ccccc3nc(NCCC[NH+]3CCN(c4ccc(OC)cc4)CC3)n2n1 ZINC000021158026 195285236 /nfs/dbraw/zinc/28/52/36/195285236.db2.gz YJXKPSGJNWXDEB-UHFFFAOYSA-N 1 0 459.598 3.863 50 10 JHCARO Cc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCC2)cc1Cl ZINC000009135768 554932413 /nfs/dbraw/zinc/93/24/13/554932413.db2.gz HBUZIPZTZQJSIB-QHCPKHFHSA-N 1 0 455.002 3.923 50 10 JHCARO COc1cccc(O)c1C[NH+]1CCC2(C[C@H]2C(=O)N2CCN(C/C=C/c3ccccc3)CC2)CC1 ZINC000012213130 555943928 /nfs/dbraw/zinc/94/39/28/555943928.db2.gz FVERRYWMKMSHND-QLUGYHCRSA-N 1 0 475.633 3.861 50 10 JHCARO Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)[NH+]1CCCCC1 ZINC000013008137 556199760 /nfs/dbraw/zinc/19/97/60/556199760.db2.gz WJJBONMWNSSADQ-QHCPKHFHSA-N 1 0 455.002 3.923 50 10 JHCARO CC[NH+]1CCN(c2nc3ccc(C)cn3c(=O)c2/C=C2/SC(=S)N(C3CCCCC3)C2=O)CC1 ZINC000033783506 569634889 /nfs/dbraw/zinc/63/48/89/569634889.db2.gz GSYHEAUQNYXBOE-HMMYKYKNSA-N 1 0 497.690 3.679 50 10 JHCARO CN1CCCc2cc([C@@H](CNC(=O)C(=O)Nc3ccc(C(F)(F)F)cc3)[NH+]3CCCC3)ccc21 ZINC000009135611 194562238 /nfs/dbraw/zinc/56/22/38/194562238.db2.gz FLTVJWIXGLIDHF-JOCHJYFZSA-N 1 0 474.527 3.980 50 10 JHCARO CC[NH+](CC)CCNC(=O)c1ccc2ccnc(N3CCN(c4ccc(OC)cc4)CC3)c2c1 ZINC000065001977 520684031 /nfs/dbraw/zinc/68/40/31/520684031.db2.gz CKRQUAUBCQJQEM-UHFFFAOYSA-N 1 0 461.610 3.642 50 10 JHCARO CCCCOc1ccc(C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CC[NH+](C)CC2)cc1 ZINC000022733617 520869307 /nfs/dbraw/zinc/86/93/07/520869307.db2.gz WFXZPDNKMDFRHE-AREMUKBSSA-N 1 0 450.627 3.576 50 10 JHCARO COCc1ccc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CC[N@@H+](Cc2ccc(N(C)C)cc2)CC3)o1 ZINC000011912660 555861701 /nfs/dbraw/zinc/86/17/01/555861701.db2.gz OCBJALRYQCGMCB-QHCPKHFHSA-N 1 0 494.640 3.659 50 10 JHCARO CCN(CC)c1ccc(CN(CC[NH+](C)C)C(=O)CCc2ccccc2)c(OS(=O)(=O)CC)c1 ZINC000034921507 569672363 /nfs/dbraw/zinc/67/23/63/569672363.db2.gz KLOKKYUOOIIJAX-UHFFFAOYSA-N 1 0 489.682 3.784 50 10 JHCARO C[NH+]1CCN(c2ccc(CNC(=O)c3ccn4c(c3)nnc4-c3cccc(Cl)c3)cc2)CC1 ZINC000064459960 195438195 /nfs/dbraw/zinc/43/81/95/195438195.db2.gz ZPQCQNFSWVLTEG-UHFFFAOYSA-N 1 0 460.969 3.732 50 10 JHCARO CCCCOc1ccc(C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CC[NH+](C)CC2)cc1 ZINC000022733620 520869107 /nfs/dbraw/zinc/86/91/07/520869107.db2.gz WFXZPDNKMDFRHE-SANMLTNESA-N 1 0 450.627 3.576 50 10 JHCARO COCCN1C(=O)N(CCc2ccccc2)C(=O)C12CC[NH+](C/C=C/c1ccc(N(C)C)cc1)CC2 ZINC000014742147 523801123 /nfs/dbraw/zinc/80/11/23/523801123.db2.gz VSPFALREKJCZKL-JXMROGBWSA-N 1 0 490.648 3.754 50 10 JHCARO CN1CCCc2cc([C@@H](CNC(=O)C(=O)Nc3ccc(F)c(Cl)c3)[NH+]3CCCC3)ccc21 ZINC000009135585 554932491 /nfs/dbraw/zinc/93/24/91/554932491.db2.gz BOMSTQVCLNAOSH-JOCHJYFZSA-N 1 0 458.965 3.753 50 10 JHCARO CN1CCCc2cc([C@@H](CNC(=O)C(=O)Nc3cc(F)ccc3F)[NH+]3CCCCC3)ccc21 ZINC000009138303 554933663 /nfs/dbraw/zinc/93/36/63/554933663.db2.gz LQJZBDBDELUALX-HSZRJFAPSA-N 1 0 456.537 3.629 50 10 JHCARO CCCCCN1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2CC[NH+](CC)CC2)SC1=S ZINC000013551328 555492093 /nfs/dbraw/zinc/49/20/93/555492093.db2.gz FGDBJDXETGOURP-KNTRCKAVSA-N 1 0 485.679 3.536 50 10 JHCARO C[NH+](C)CCCNc1cc(N2CCC3(CC2)OCCO3)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000020322488 555770890 /nfs/dbraw/zinc/77/08/90/555770890.db2.gz DPCFMAWROBKBTG-UHFFFAOYSA-N 1 0 462.550 3.746 50 10 JHCARO CN1CCc2cc([C@H](CNC(=O)C(=O)Nc3ccc(OC(F)(F)F)cc3)[NH+]3CCCCC3)ccc21 ZINC000013008029 556199490 /nfs/dbraw/zinc/19/94/90/556199490.db2.gz UKNRAVHSHIAVRJ-QFIPXVFZSA-N 1 0 490.526 3.859 50 10 JHCARO COc1ccc(N2CC[NH+](CCCNC(=O)c3cccc(-n4c(C)nc5cccnc54)c3)CC2)cc1 ZINC000020934434 195252258 /nfs/dbraw/zinc/25/22/58/195252258.db2.gz ANSIZZVSELRRFM-UHFFFAOYSA-N 1 0 484.604 3.680 50 10 JHCARO COc1cccc(C[N@@H+]2CCC[C@@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)c1O ZINC000020451892 525939561 /nfs/dbraw/zinc/93/95/61/525939561.db2.gz FIJMCURVBAOFEQ-QHCPKHFHSA-N 1 0 451.611 3.737 50 10 JHCARO CCN1C(=O)/C(=C/c2c(NC3CC(C)(C)[NH2+]C(C)(C)C3)nc3ccc(C)cn3c2=O)SC1=S ZINC000002672075 554279942 /nfs/dbraw/zinc/27/99/42/554279942.db2.gz DLHNKKBWYAGJTG-YVLHZVERSA-N 1 0 485.679 3.945 50 10 JHCARO CSc1ccccc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)[NH+]1CCCC1 ZINC000009135573 554932514 /nfs/dbraw/zinc/93/25/14/554932514.db2.gz XWRMMBXSAKOUSA-JOCHJYFZSA-N 1 0 452.624 3.683 50 10 JHCARO COc1ccc([C@]2(O)CN(c3ccc(Br)cc3)C3=[N+]2CCCS3)cc1OC ZINC000009369194 555132931 /nfs/dbraw/zinc/13/29/31/555132931.db2.gz PKCBTWPQXHUOMV-HXUWFJFHSA-N 1 0 450.378 3.637 50 10 JHCARO CCCCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](CC)CC2)SC1=S ZINC000013563132 555498072 /nfs/dbraw/zinc/49/80/72/555498072.db2.gz MTEJXWKJUCFYOK-ZPHPHTNESA-N 1 0 485.679 3.618 50 10 JHCARO CN1c2ccccc2[C@@]2(C1=O)[N@H+](C)C[C@H](c1ccco1)[C@]21SC(=S)N(Cc2ccccc2)C1=O ZINC000102768967 569823350 /nfs/dbraw/zinc/82/33/50/569823350.db2.gz KMMWZRLEGSDVLQ-JSRBVGTNSA-N 1 0 489.622 3.980 50 10 JHCARO C[NH+](C)CCOC(=O)CCCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S ZINC000001804690 194143483 /nfs/dbraw/zinc/14/34/83/194143483.db2.gz HDTFEPDSMOYDQR-QINSGFPZSA-N 1 0 457.415 3.535 50 10 JHCARO COc1cc(C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCC2)cc(OC)c1OC ZINC000016838188 522119747 /nfs/dbraw/zinc/11/97/47/522119747.db2.gz PZQXJEFMPIYCKB-JOCHJYFZSA-N 1 0 453.583 3.662 50 10 JHCARO NC(=O)[C@@H]1CCC[N@@H+]1C1CCN(c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)CC1 ZINC000014981317 526966925 /nfs/dbraw/zinc/96/69/25/526966925.db2.gz BZTZHPMAUDUDMV-NRFANRHFSA-N 1 0 460.500 3.876 50 10 JHCARO CN1CCc2cc([C@@H](CNC(=O)C(=O)Nc3cccc(C(F)(F)F)c3)[NH+]3CCCC3)ccc21 ZINC000008964199 554838237 /nfs/dbraw/zinc/83/82/37/554838237.db2.gz RIALYYBXAVEWNG-OAQYLSRUSA-N 1 0 460.500 3.590 50 10 JHCARO COc1ccc([C@@]2(O)CN(c3ccc(Br)cc3)C3=[N+]2CCCS3)cc1OC ZINC000009369195 555132859 /nfs/dbraw/zinc/13/28/59/555132859.db2.gz PKCBTWPQXHUOMV-FQEVSTJZSA-N 1 0 450.378 3.637 50 10 JHCARO CCc1cc(-c2n[nH]c(C)c2-c2nc3ccccc3n2C)c(O)c(C[NH+]2CCN(C)CC2)c1O ZINC000022874288 555963289 /nfs/dbraw/zinc/96/32/89/555963289.db2.gz AFXHVGBMUFEZJZ-UHFFFAOYSA-N 1 0 460.582 3.660 50 10 JHCARO CN1CCc2cc([C@H](CNC(=O)C(=O)Nc3ccc(F)c(Cl)c3)[NH+]3CCCCC3)ccc21 ZINC000013007989 556199434 /nfs/dbraw/zinc/19/94/34/556199434.db2.gz GVWPPXGEWUWRQV-QFIPXVFZSA-N 1 0 458.965 3.753 50 10 JHCARO CN1C[C@H](c2ccco2)[C@]2(SC(=S)N(Cc3ccco3)C2=O)[C@@]12c1ccccc1N(C)C2=O ZINC000248160435 570075823 /nfs/dbraw/zinc/07/58/23/570075823.db2.gz XGWDKKQRZROUIT-GAZXMLTASA-N 1 0 479.583 3.573 50 10 JHCARO COc1ccc(N2CC[N@H+](C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@@H]5C[C@H]34)C[C@H]2C)cc1 ZINC000252694819 570094947 /nfs/dbraw/zinc/09/49/47/570094947.db2.gz QNAQXRSCTQFKEU-CUQLHPEISA-N 1 0 454.611 3.733 50 10 biogenic JHCARO COC(=O)CC[C@H]1C[N@H+](Cc2ccccc2O)CC[C@H]1N1CCc2cc(OC)c(OC)cc2C1 ZINC000299791384 570176966 /nfs/dbraw/zinc/17/69/66/570176966.db2.gz FAIXMBONURFOAV-NZQKXSOJSA-N 1 0 468.594 3.611 50 10 JHCARO CN1CCCc2cc([C@H](CNC(=O)c3ccccc3C(F)(F)F)N3CC[NH+](C)CC3)ccc21 ZINC000022734764 523917803 /nfs/dbraw/zinc/91/78/03/523917803.db2.gz ILXLDVRIEQBTEW-QHCPKHFHSA-N 1 0 460.544 3.806 50 10 JHCARO CCCCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CC[NH+](CC)CC2)SC1=S ZINC000002316640 554146010 /nfs/dbraw/zinc/14/60/10/554146010.db2.gz FGDBJDXETGOURP-MNDPQUGUSA-N 1 0 485.679 3.536 50 10 JHCARO CC(=O)Nc1ccc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCCC2)c(C)c1 ZINC000008800271 554686946 /nfs/dbraw/zinc/68/69/46/554686946.db2.gz OZAGUENMHJPOHR-VWLOTQADSA-N 1 0 484.666 3.841 50 10 JHCARO COc1ccc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCCC2)cc1OC ZINC000008800172 554686985 /nfs/dbraw/zinc/68/69/85/554686985.db2.gz NITAASMHSLICBP-QHCPKHFHSA-N 1 0 473.639 3.592 50 10 JHCARO COc1ccc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCCC2)c(OC)c1 ZINC000008800236 554686990 /nfs/dbraw/zinc/68/69/90/554686990.db2.gz YXJFZAKYADFOJZ-QHCPKHFHSA-N 1 0 473.639 3.592 50 10 JHCARO CN1CCCc2cc([C@H](CNC(=O)C(=O)NCCC3=CCCCC3)[NH+]3CCCCC3)ccc21 ZINC000009138273 554933541 /nfs/dbraw/zinc/93/35/41/554933541.db2.gz OTJTZYQMWYZCKA-VWLOTQADSA-N 1 0 452.643 3.719 50 10 JHCARO CN1CCCc2cc([C@H](CNC(=O)C(=O)Nc3ccc(F)cc3F)[NH+]3CCCCC3)ccc21 ZINC000009138300 554933568 /nfs/dbraw/zinc/93/35/68/554933568.db2.gz IUZBUOKKEALKKV-QHCPKHFHSA-N 1 0 456.537 3.629 50 10 JHCARO C[N@@H+]1C[C@H](c2ccccc2)[C@@]2(SC(=S)N(Cc3ccco3)C2=O)[C@@]12C(=O)Nc1ccccc12 ZINC000013135633 556366495 /nfs/dbraw/zinc/36/64/95/556366495.db2.gz WNNPRGGVTYMKOL-WVQWTBLQSA-N 1 0 475.595 3.956 50 10 JHCARO CCOC(=O)c1c(C[NH+]2CCCC2)n(C)c2cc(-c3cccnc3)c(O)c(Cn3ccnc3)c21 ZINC000085393603 569710082 /nfs/dbraw/zinc/71/00/82/569710082.db2.gz KXWVARGTNBLROA-UHFFFAOYSA-N 1 0 459.550 3.963 50 10 JHCARO CN1c2ccccc2[C@@]2(C1=O)[N@H+](C)C[C@H](c1ccco1)[C@@]21SC(=S)N(Cc2ccccc2)C1=O ZINC000035851572 569716351 /nfs/dbraw/zinc/71/63/51/569716351.db2.gz KMMWZRLEGSDVLQ-PBXQCXKZSA-N 1 0 489.622 3.980 50 10 JHCARO CN1c2ccccc2[C@@]2(C1=O)[N@H+](C)C[C@H](c1ccccc1)[C@]21SC(=S)N(Cc2ccco2)C1=O ZINC000102776984 569823517 /nfs/dbraw/zinc/82/35/17/569823517.db2.gz MPVNNLAKGHBISK-RFLWCCGPSA-N 1 0 489.622 3.980 50 10 JHCARO COc1cc2c(cc1OC)[C@@H](c1ccccc1O)N([C@H]1CC(=O)N(c3ccccc3)C1=O)CC2 ZINC000253917790 570105427 /nfs/dbraw/zinc/10/54/27/570105427.db2.gz NAMUXVGCWMQULM-HFZDXXHNSA-N 1 0 458.514 3.689 50 10 JHCARO COc1ccc(N2CCN(C(=O)c3cnn(-c4ccc(C)cc4)c3C3CC[NH2+]CC3)CC2)cc1 ZINC000021018111 195266935 /nfs/dbraw/zinc/26/69/35/195266935.db2.gz BTFDECNLHOZNOQ-UHFFFAOYSA-N 1 0 459.594 3.619 50 10 JHCARO COc1ccc(N2CC[NH+](CCCNC(=O)c3ccc(C[S@@](=O)c4ccc(C)cc4)o3)CC2)cc1 ZINC000009115704 554902610 /nfs/dbraw/zinc/90/26/10/554902610.db2.gz YHLUALYMVRWJLL-DHUJRADRSA-N 1 0 495.645 3.847 50 10 JHCARO COc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCC2)cc1Cl ZINC000009135638 554932443 /nfs/dbraw/zinc/93/24/43/554932443.db2.gz YXIJTXWLYPXVBC-QFIPXVFZSA-N 1 0 471.001 3.623 50 10 JHCARO Cc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCCC2)cc1F ZINC000009138325 554933563 /nfs/dbraw/zinc/93/35/63/554933563.db2.gz ZSSIDVQBEXWMOW-DEOSSOPVSA-N 1 0 452.574 3.798 50 10 JHCARO C[NH+](C)CCCNc1cc(N2CCN(c3ccccc3)CC2)c(N)c2c1C(=O)c1ccccc1C2=O ZINC000009410816 555177866 /nfs/dbraw/zinc/17/78/66/555177866.db2.gz AHEANGQHEAWRQC-UHFFFAOYSA-N 1 0 483.616 3.734 50 10 JHCARO COc1cc(/C=C/C(=O)Nc2ccc3nc(N4CC[NH+](C)CC4)cc(C)c3c2)cc(OC)c1OC ZINC000020114375 555652106 /nfs/dbraw/zinc/65/21/06/555652106.db2.gz GQXBMBZXFWQAOI-RMKNXTFCSA-N 1 0 476.577 3.973 50 10 JHCARO O=C1N(Cc2cccnc2)C(=O)C2(CC[NH+](Cc3ccccc3O)CC2)N1CCc1ccccc1 ZINC000014539883 555830016 /nfs/dbraw/zinc/83/00/16/555830016.db2.gz YRHANFJPBWKGNM-UHFFFAOYSA-N 1 0 470.573 3.829 50 10 JHCARO CCOc1cc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CC[NH+](C)CC2)cc(OCC)c1OCC ZINC000023080555 556006742 /nfs/dbraw/zinc/00/67/42/556006742.db2.gz ZXPKHHUJCCOTKN-XMMPIXPASA-N 1 0 498.668 3.667 50 10 JHCARO CN1c2ccccc2[C@@]2(C1=O)[N@H+](C)C[C@H](c1ccccc1)[C@@]21SC(=S)N(Cc2ccco2)C1=O ZINC000034690312 563114721 /nfs/dbraw/zinc/11/47/21/563114721.db2.gz MPVNNLAKGHBISK-BQQUOAEZSA-N 1 0 489.622 3.980 50 10 JHCARO CC(C)Oc1ccc(C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CC[NH+](C)CC2)cc1 ZINC000022734736 519778819 /nfs/dbraw/zinc/77/88/19/519778819.db2.gz VRYQZAQQGKCPDL-SANMLTNESA-N 1 0 450.627 3.575 50 10 JHCARO CCOC(=O)[C@H]1CCC[N@@H+](C2CCN(c3cccc(NS(=O)(=O)c4ccc(F)cc4)c3)CC2)C1 ZINC000014984396 521297601 /nfs/dbraw/zinc/29/76/01/521297601.db2.gz KMUSZBRHQINVQP-IBGZPJMESA-N 1 0 489.613 3.870 50 10 JHCARO COc1ccc(CN2C(=O)N(C)C3(CC[NH+](Cc4ccc(N5CCCC5)cc4)CC3)C2=O)cc1 ZINC000014755602 524019730 /nfs/dbraw/zinc/01/97/30/524019730.db2.gz JKGUQHLOYVESOV-UHFFFAOYSA-N 1 0 462.594 3.724 50 10 JHCARO COc1ccc(Cl)cc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)[NH+]1CCCC1 ZINC000009135743 554932483 /nfs/dbraw/zinc/93/24/83/554932483.db2.gz FEXCKWFFMNOUHA-JOCHJYFZSA-N 1 0 471.001 3.623 50 10 JHCARO COc1ccc(N2CCN(C(=S)Nc3ccc4nc(N5CC[NH+](C)CC5)cc(C)c4c3)CC2)cc1 ZINC000020153767 555673077 /nfs/dbraw/zinc/67/30/77/555673077.db2.gz KPYOFOILAGENIG-UHFFFAOYSA-N 1 0 490.677 3.823 50 10 JHCARO COc1ccc(N2CCN(C(=O)c3cnn(-c4ccc(Cl)cc4)c3C3CC[NH2+]CC3)CC2)cc1 ZINC000015722082 555956623 /nfs/dbraw/zinc/95/66/23/555956623.db2.gz XLLAGTKEKNFWJQ-UHFFFAOYSA-N 1 0 480.012 3.964 50 10 JHCARO COc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)[NH+]2CCCCC2)cc1Cl ZINC000013008030 556199534 /nfs/dbraw/zinc/19/95/34/556199534.db2.gz PKMDNVCAXDBHJP-JOCHJYFZSA-N 1 0 471.001 3.623 50 10 JHCARO CN1c2ccccc2[C@@]2(C1=O)[N@H+](C)C[C@@H](c1ccccc1)[C@@]21SC(=S)N(Cc2ccco2)C1=O ZINC000034690313 563114693 /nfs/dbraw/zinc/11/46/93/563114693.db2.gz MPVNNLAKGHBISK-XZZVZQAVSA-N 1 0 489.622 3.980 50 10 JHCARO CC(=O)Nc1ccc(-n2c(CCC(=O)NC(=O)[C@H]3CCC[NH2+]C3)ccc2-c2ccc(F)cc2)cc1 ZINC000034915622 569671848 /nfs/dbraw/zinc/67/18/48/569671848.db2.gz DJMOJCWUSQQRIT-FQEVSTJZSA-N 1 0 476.552 3.817 50 10 JHCARO CCOc1cccc(C[NH+]2CCC(O)(c3ccc4oc(C(=O)NC[C@@H]5CCCO5)cc4c3)CC2)c1O ZINC000014961060 521337107 /nfs/dbraw/zinc/33/71/07/521337107.db2.gz FESXWKOPNKGYHY-QFIPXVFZSA-N 1 0 494.588 3.930 50 10 JHCARO CN1CCCc2cc([C@@H](CNC(=O)c3ccc(Br)cc3)N3CC[NH+](C)CC3)ccc21 ZINC000022734803 523920579 /nfs/dbraw/zinc/92/05/79/523920579.db2.gz HGYJUVLLLKWDFI-HSZRJFAPSA-N 1 0 471.443 3.550 50 10 JHCARO COCc1ccc(C(=O)N[C@H](CC(C)C)c2nnc3n2CC[N@@H+](Cc2ccc(N(C)C)cc2)CC3)o1 ZINC000011912661 555861743 /nfs/dbraw/zinc/86/17/43/555861743.db2.gz OCBJALRYQCGMCB-HSZRJFAPSA-N 1 0 494.640 3.659 50 10 JHCARO CN1CCc2cc([C@@H](CNC(=O)C(=O)Nc3ccc(OC(F)(F)F)cc3)[NH+]3CCCCC3)ccc21 ZINC000013008026 556199539 /nfs/dbraw/zinc/19/95/39/556199539.db2.gz UKNRAVHSHIAVRJ-JOCHJYFZSA-N 1 0 490.526 3.859 50 10 JHCARO COc1ccc(N2CCN(C(=O)C[N@H+](Cc3ccc4c(c3)OCO4)C3CCCC3)CC2)cc1 ZINC000027574400 556299576 /nfs/dbraw/zinc/29/95/76/556299576.db2.gz RYVLTNQVFYTDJZ-UHFFFAOYSA-N 1 0 451.567 3.517 50 10 JHCARO COc1ccc(O)c(C[NH+]2CCN(c3cccc4c3C(=O)N(Cc3ccsc3)C4=O)CC2)c1 ZINC000064083952 569616218 /nfs/dbraw/zinc/61/62/18/569616218.db2.gz UULCMPCVFRCJHM-UHFFFAOYSA-N 1 0 463.559 3.581 50 10 JHCARO C[NH+]1CCC2(CC1)N=C(c1ccc3c(c1)OCO3)C[C@H](c1cc(Br)ccc1O)N2 ZINC000065298143 569670761 /nfs/dbraw/zinc/67/07/61/569670761.db2.gz UWNIVYIXUXFUIV-GOSISDBHSA-N 1 0 458.356 3.829 50 10 biogenic JHCARO CC(=O)Nc1ccc(-n2c(CCC(=O)NC(=O)[C@@H]3CCC[NH2+]C3)ccc2-c2ccc(F)cc2)cc1 ZINC000034915621 519708796 /nfs/dbraw/zinc/70/87/96/519708796.db2.gz DJMOJCWUSQQRIT-HXUWFJFHSA-N 1 0 476.552 3.817 50 10 JHCARO CCN(CC)c1ccc(C[N@H+]2CCc3nnc([C@@H](C)NC(=O)c4ccccc4C)n3CC2)cc1 ZINC000020450116 520896660 /nfs/dbraw/zinc/89/66/60/520896660.db2.gz DYDIILBWWQPBGC-OAQYLSRUSA-N 1 0 460.626 3.982 50 10 JHCARO COCCN1C(=O)N(Cc2ccccc2)C2(CC[NH+](C/C=C/c3ccc(N(C)C)cc3)CC2)C1=O ZINC000014748997 523801603 /nfs/dbraw/zinc/80/16/03/523801603.db2.gz VXKQACUEBIHQRT-JXMROGBWSA-N 1 0 476.621 3.711 50 10 JHCARO CN1CCCc2cc([C@H](CNC(=O)c3ccccc3Br)N3CC[NH+](C)CC3)ccc21 ZINC000022734825 523918528 /nfs/dbraw/zinc/91/85/28/523918528.db2.gz OJENZIPGHYTLCS-QHCPKHFHSA-N 1 0 471.443 3.550 50 10 JHCARO CN1CCCc2cc([C@@H](CNC(=O)C(=O)NCCC3=CCCCC3)[NH+]3CCCCC3)ccc21 ZINC000009138270 554933449 /nfs/dbraw/zinc/93/34/49/554933449.db2.gz OTJTZYQMWYZCKA-RUZDIDTESA-N 1 0 452.643 3.719 50 10 JHCARO CCCCCCN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CC[NH+](CC)CC2)SC1=S ZINC000033894364 569637013 /nfs/dbraw/zinc/63/70/13/569637013.db2.gz MTEJXWKJUCFYOK-HTXNQAPBSA-N 1 0 485.679 3.618 50 10 JHCARO C[C@H](NC(=O)CCc1ccccc1)c1nnc2n1CC[N@@H+](C/C=C/c1ccc(N(C)C)cc1)CC2 ZINC000012247697 524938913 /nfs/dbraw/zinc/93/89/13/524938913.db2.gz BXIUNBDRKXJLGV-FNNXTJRKSA-N 1 0 472.637 3.726 50 10 JHCARO COc1cccc(C[N@@H+]2CCC[C@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)c1O ZINC000020451894 525939946 /nfs/dbraw/zinc/93/99/46/525939946.db2.gz FIJMCURVBAOFEQ-HSZRJFAPSA-N 1 0 451.611 3.737 50 10 JHCARO CC[NH+]1CCN(c2nc3ccc(C)cn3c(=O)c2/C=C2\SC(=S)N(C3CCCCC3)C2=O)CC1 ZINC000008858075 554754823 /nfs/dbraw/zinc/75/48/23/554754823.db2.gz GSYHEAUQNYXBOE-HKWRFOASSA-N 1 0 497.690 3.679 50 10 JHCARO CN1CCCc2cc([C@@H](CNC(=O)C(=O)Nc3ccc(OC(F)(F)F)cc3)[NH+]3CCCC3)ccc21 ZINC000009135615 554932487 /nfs/dbraw/zinc/93/24/87/554932487.db2.gz JRXPHVFQTXVXFA-JOCHJYFZSA-N 1 0 490.526 3.859 50 10 JHCARO COc1ccc(N2CCN(C(=O)C[NH+]3CCC(c4nc5ccccc5s4)CC3)CC2)cc1 ZINC000009672580 555395123 /nfs/dbraw/zinc/39/51/23/555395123.db2.gz FYAWHRCIWOZJBI-UHFFFAOYSA-N 1 0 450.608 3.833 50 10 JHCARO CCOC(=O)C1CC[NH+](C2CCN(c3cccc(NS(=O)(=O)c4ccc(F)cc4)c3)CC2)CC1 ZINC000011790114 555825624 /nfs/dbraw/zinc/82/56/24/555825624.db2.gz PEEHOAQOBXXXEB-UHFFFAOYSA-N 1 0 489.613 3.870 50 10 JHCARO Cc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)[NH+]2CCCCC2)cc1Cl ZINC000013008127 556199874 /nfs/dbraw/zinc/19/98/74/556199874.db2.gz NDDMUVHWECNQTP-HSZRJFAPSA-N 1 0 455.002 3.923 50 10 JHCARO CN1CCc2cc([C@@H](CNC(=O)C(=O)Nc3cccc(C(F)(F)F)c3)[NH+]3CCCCC3)ccc21 ZINC000013008139 556199923 /nfs/dbraw/zinc/19/99/23/556199923.db2.gz YRAXFAHZXPDPGN-JOCHJYFZSA-N 1 0 474.527 3.980 50 10 JHCARO COc1ccc(N2CC[NH+](CCCNC(=O)c3nccnc3-c3nc4ccccc4s3)CC2)cc1 ZINC000036413028 569775598 /nfs/dbraw/zinc/77/55/98/569775598.db2.gz KZBAANDABFKNLK-UHFFFAOYSA-N 1 0 488.617 3.704 50 10 JHCARO COCCCN1C(=O)N(Cc2ccccn2)C(=O)C12CC[NH+](Cc1ccc(N3CCCC3)cc1)CC2 ZINC000014731807 523289360 /nfs/dbraw/zinc/28/93/60/523289360.db2.gz OFGQAJCZOJBGJU-UHFFFAOYSA-N 1 0 491.636 3.517 50 10 JHCARO CN1CCCc2cc([C@H](CNC(=O)C(=O)Nc3ccc(OC(F)(F)F)cc3)[NH+]3CCCC3)ccc21 ZINC000009135617 554932466 /nfs/dbraw/zinc/93/24/66/554932466.db2.gz JRXPHVFQTXVXFA-QFIPXVFZSA-N 1 0 490.526 3.859 50 10 JHCARO Cn1cc(C2=C(c3ccc4cc5n(c4c3)CC[C@@H](C[NH+](C)C)C5)C(=O)NC2=O)c2ccccc21 ZINC000015020101 555863411 /nfs/dbraw/zinc/86/34/11/555863411.db2.gz MJZPKYUVFUQNEV-QGZVFWFLSA-N 1 0 452.558 3.824 50 10 in-vitro JHCARO CCN(CC)c1ccc(C[N@H+]2CCc3c(C(=O)OC)c(OC4CCCC4)cc(=O)n3CC2)cc1 ZINC000014986509 520894609 /nfs/dbraw/zinc/89/46/09/520894609.db2.gz RQTCSUZQBVVQTD-UHFFFAOYSA-N 1 0 467.610 3.861 50 10 JHCARO COc1ccc(S(=O)(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCCC2)cc1OC ZINC000008800171 554686928 /nfs/dbraw/zinc/68/69/28/554686928.db2.gz NITAASMHSLICBP-HSZRJFAPSA-N 1 0 473.639 3.592 50 10 JHCARO CN1CCc2cc([C@H](CNC(=O)C(=O)Nc3ccc(C(F)(F)F)cc3)[NH+]3CCCC3)ccc21 ZINC000008964118 554838245 /nfs/dbraw/zinc/83/82/45/554838245.db2.gz QBUPXMACTMKUGW-NRFANRHFSA-N 1 0 460.500 3.590 50 10 JHCARO COc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCC2)cc1Cl ZINC000009135636 554932511 /nfs/dbraw/zinc/93/25/11/554932511.db2.gz YXIJTXWLYPXVBC-JOCHJYFZSA-N 1 0 471.001 3.623 50 10 JHCARO CCOc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCCC2)cc1 ZINC000009138146 554933400 /nfs/dbraw/zinc/93/34/00/554933400.db2.gz JWGWUNRCIGCSQR-VWLOTQADSA-N 1 0 464.610 3.750 50 10 JHCARO CN1CCCc2cc([C@H](CNC(=O)C(=O)Nc3ccc(F)c(F)c3)[NH+]3CCCCC3)ccc21 ZINC000009138323 554933546 /nfs/dbraw/zinc/93/35/46/554933546.db2.gz CTXNHPGGWPRBGN-QHCPKHFHSA-N 1 0 456.537 3.629 50 10 JHCARO CCOc1ccccc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)[NH+]1CCCCC1 ZINC000009165164 554950735 /nfs/dbraw/zinc/95/07/35/554950735.db2.gz YLKHGYULEGUXBD-XMMPIXPASA-N 1 0 464.610 3.750 50 10 JHCARO CN1CCCc2cc([C@H](CNC(=O)C(=O)NCc3ccccc3Cl)[NH+]3CCCCC3)ccc21 ZINC000009165148 554950815 /nfs/dbraw/zinc/95/08/15/554950815.db2.gz CMMOGLXVFOCDPQ-DEOSSOPVSA-N 1 0 469.029 3.682 50 10 JHCARO CC[NH+](CC)CCNC=C1C(=O)N(c2ccccc2C)C(=S)N(c2ccccc2C)C1=O ZINC000019950216 555566927 /nfs/dbraw/zinc/56/69/27/555566927.db2.gz YCLAFZZXSFBNAM-UHFFFAOYSA-N 1 0 450.608 3.783 50 10 JHCARO COc1cccc(O)c1C[NH+]1CCC2(C[C@@H]2C(=O)N2CCN(C/C=C/c3ccccc3)CC2)CC1 ZINC000012213125 555943912 /nfs/dbraw/zinc/94/39/12/555943912.db2.gz FVERRYWMKMSHND-UPXASZCJSA-N 1 0 475.633 3.861 50 10 JHCARO Cc1c(Cl)cccc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)[NH+]1CCCCC1 ZINC000013008083 556199866 /nfs/dbraw/zinc/19/98/66/556199866.db2.gz BMSUKBINUBSVJM-HSZRJFAPSA-N 1 0 455.002 3.923 50 10 JHCARO Cc1ccc2c(c1)[C@]1(C(=O)N2C)[N@H+](C)C[C@@H](c2ccco2)[C@@]12SC(=S)N(Cc1ccco1)C2=O ZINC000035855633 569716956 /nfs/dbraw/zinc/71/69/56/569716956.db2.gz DZPGGQKWPDGVDA-MUEKUWCCSA-N 1 0 493.610 3.881 50 10 JHCARO COc1cccc2c(O)c([C@H](c3cc(OC)c(OC)c(OC)c3)[NH+]3CCN(C)CC3)ccc12 ZINC000020650602 195195986 /nfs/dbraw/zinc/19/59/86/195195986.db2.gz GCOVQPILSGBZPY-DEOSSOPVSA-N 1 0 452.551 3.917 50 10 JHCARO C[NH+](C)CCOC(=O)CCCN1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S ZINC000008871684 554767531 /nfs/dbraw/zinc/76/75/31/554767531.db2.gz GRADMOUWJPLQKM-QINSGFPZSA-N 1 0 457.415 3.535 50 10 JHCARO Cc1cc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCC2)c2ccccc2n1 ZINC000009135673 554932399 /nfs/dbraw/zinc/93/23/99/554932399.db2.gz YXKRPVAPRZATSY-AREMUKBSSA-N 1 0 471.605 3.817 50 10 JHCARO COc1ccc(C)cc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)[NH+]1CCCCC1 ZINC000009138130 554933425 /nfs/dbraw/zinc/93/34/25/554933425.db2.gz SYIVJZVRVWCGNM-XMMPIXPASA-N 1 0 464.610 3.668 50 10 JHCARO Cc1c(Cl)cccc1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)[NH+]1CCCCC1 ZINC000013008086 556199894 /nfs/dbraw/zinc/19/98/94/556199894.db2.gz BMSUKBINUBSVJM-QHCPKHFHSA-N 1 0 455.002 3.923 50 10 JHCARO