smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[N@H+]1CCc2c(sc3c2C(=O)N[C@H](c2cc(I)ccc2O)N3)C1 ZINC000008927635 554824948 /nfs/dbraw/zinc/82/49/48/554824948.db2.gz LQGFNZSXTQKHSN-HNNXBMFYSA-N 1 1 455.321 3.865 50 10 JHCAMO COc1ccc(N2CC[NH+](CCNc3[nH]c(=S)nc4cc(OC)c(OC)cc43)CC2)cc1 ZINC000020214791 555710740 /nfs/dbraw/zinc/71/07/40/555710740.db2.gz SBTDQWODSRCLGF-UHFFFAOYSA-N 1 1 455.584 3.552 50 10 JHCAMO CCC(NCCC[NH+]1CCOCC1)=C1C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F ZINC000015930720 556070123 /nfs/dbraw/zinc/07/01/23/556070123.db2.gz DMCVTPAOJQUFDF-SAPNQHFASA-N 1 1 467.517 3.537 50 10 JHCAMO COc1ccc2ccc(O)c(C[NH+]3CCN(S(=O)(=O)c4ccc(F)c(Cl)c4)CC3)c2c1 ZINC000013097555 556294148 /nfs/dbraw/zinc/29/41/48/556294148.db2.gz OTWKGURIUVHHBB-UHFFFAOYSA-N 1 1 464.946 3.853 50 10 JHCAMO C[C@H](OC(=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1)C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000013098421 556297072 /nfs/dbraw/zinc/29/70/72/556297072.db2.gz MOQWKQZKGBFNLL-NRFANRHFSA-N 1 1 484.552 3.642 50 10 JHCAMO CCOC(=O)c1c(NC(=O)NCC[NH+]2CCN(c3ccc(OC)cc3)CC2)sc2c1CCCC2 ZINC000063453577 569615108 /nfs/dbraw/zinc/61/51/08/569615108.db2.gz KFRYPXWGSFHYLR-UHFFFAOYSA-N 1 1 486.638 3.756 50 10 JHCAMO CN(C)c1ccc(C[N@H+]2CCCN(c3ccc(NC(=O)COc4ccccc4)cn3)CC2)cc1 ZINC000034681975 569643752 /nfs/dbraw/zinc/64/37/52/569643752.db2.gz UPLGDCHYYGSNKM-UHFFFAOYSA-N 1 1 459.594 3.877 50 10 JHCAMO CCOC(=O)c1ccc(N2C(=N)S/C(=C\c3ccc(N4CC[NH+](C)CC4)c([N+](=O)[O-])c3)C2=O)cc1 ZINC000004083393 194376201 /nfs/dbraw/zinc/37/62/01/194376201.db2.gz DPMURDQHXBKNCK-AQAUNXFGSA-N 1 1 495.561 3.579 50 10 JHCAMO COc1ccc(O)c(C[N@H+]2CCC[C@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)c1 ZINC000012206348 524741030 /nfs/dbraw/zinc/74/10/30/524741030.db2.gz DPOKSJUQTRFKED-HSZRJFAPSA-N 1 1 451.611 3.737 50 10 JHCAMO COc1ccccc1OCC(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000022665535 555941779 /nfs/dbraw/zinc/94/17/79/555941779.db2.gz NDSOJMBVNIXDOM-SANMLTNESA-N 1 1 488.632 3.820 50 10 JHCAMO CN(C)c1ccc([C@@H](CNC(=O)COc2ccccc2F)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000022665507 555941865 /nfs/dbraw/zinc/94/18/65/555941865.db2.gz OVCLZKXVTQHBPW-AREMUKBSSA-N 1 1 476.596 3.950 50 10 JHCAMO COC(=O)c1ccc([C@H](c2cc3c(cc2O)OCO3)[NH+]2CCN(c3ccccc3F)CC2)cc1 ZINC000025571492 556221505 /nfs/dbraw/zinc/22/15/05/556221505.db2.gz UXKARFCEEFYOOP-RUZDIDTESA-N 1 1 464.493 3.958 50 10 JHCAMO CO[C@]12C[C@@H](COC(=O)c3cncc(Br)c3)C[N@@H+](C)[C@@H]1Cc1cn(C)c3cccc2c13 ZINC000003873817 194365828 /nfs/dbraw/zinc/36/58/28/194365828.db2.gz YSEXMKHXIOCEJA-FVFQAYNVSA-N 1 1 484.394 3.911 50 10 world JHCAMO CN(C)c1ccc([C@@H](CNC(=O)COc2ccc(F)cc2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000022665516 555941858 /nfs/dbraw/zinc/94/18/58/555941858.db2.gz KKJSHMMAKPLTHJ-HHHXNRCGSA-N 1 1 476.596 3.950 50 10 JHCAMO CCN(CC)c1ccc(C[N@@H+]2CCc3nnc([C@@H](C)NC(=O)CCc4ccccc4)n3CC2)cc1 ZINC000023337957 556047227 /nfs/dbraw/zinc/04/72/27/556047227.db2.gz GUIFLZCICLUFTO-JOCHJYFZSA-N 1 1 474.653 3.993 50 10 JHCAMO CN(C)c1ccc([C@H](CNC(=O)c2ccc3c(c2)OCO3)[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000016914447 556178700 /nfs/dbraw/zinc/17/87/00/556178700.db2.gz YRFDBPSTZOXGMG-VWLOTQADSA-N 1 1 490.579 3.914 50 10 JHCAMO COC(=O)c1ccc([C@@H](c2cc3c(cc2O)OCO3)[NH+]2CCN(c3ccccc3F)CC2)cc1 ZINC000025571495 556221849 /nfs/dbraw/zinc/22/18/49/556221849.db2.gz UXKARFCEEFYOOP-VWLOTQADSA-N 1 1 464.493 3.958 50 10 JHCAMO CC(=O)Nc1cccc(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)[N@@H+]2CCc3ccccc3C2)c1 ZINC000035963782 569738030 /nfs/dbraw/zinc/73/80/30/569738030.db2.gz UQPMOAQJAMISLC-HHHXNRCGSA-N 1 1 499.615 3.565 50 10 JHCAMO CC(=O)Nc1cccc(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)[N@H+]2CCc3ccccc3C2)c1 ZINC000035963782 569738031 /nfs/dbraw/zinc/73/80/31/569738031.db2.gz UQPMOAQJAMISLC-HHHXNRCGSA-N 1 1 499.615 3.565 50 10 JHCAMO CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccc(F)cc2F)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000036683799 569779843 /nfs/dbraw/zinc/77/98/43/569779843.db2.gz FCJLEHVDAYFRBQ-VWLOTQADSA-N 1 1 478.543 3.885 50 10 JHCAMO CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccc(F)cc2F)[N@H+]2CCc3ccccc3C2)cc1 ZINC000036683799 569779844 /nfs/dbraw/zinc/77/98/44/569779844.db2.gz FCJLEHVDAYFRBQ-VWLOTQADSA-N 1 1 478.543 3.885 50 10 JHCAMO CN1c2ccccc2[C@@]2(C1=O)[N@@H+](C)C[C@@H](c1ccccc1)[C@]21SC(=S)N(Cc2ccco2)C1=O ZINC000102776981 569823633 /nfs/dbraw/zinc/82/36/33/569823633.db2.gz MPVNNLAKGHBISK-YMSRPXOMSA-N 1 1 489.622 3.980 50 10 JHCAMO CCOC(=O)[C@@H]1CCC[N@H+](C2CCN(c3cccc(NS(=O)(=O)c4ccc(F)cc4)c3)CC2)C1 ZINC000014984394 521114695 /nfs/dbraw/zinc/11/46/95/521114695.db2.gz KMUSZBRHQINVQP-LJQANCHMSA-N 1 1 489.613 3.870 50 10 JHCAMO CCCCCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CC[NH+](C)CC2)SC1=S ZINC000002356417 554164025 /nfs/dbraw/zinc/16/40/25/554164025.db2.gz CVSFTVJFPSIBSI-CYVLTUHYSA-N 1 1 485.679 3.536 50 10 JHCAMO COc1ccc(N2CC[NH+]([C@@H]3CCCC[C@@H]3NS(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 ZINC000009408753 555171880 /nfs/dbraw/zinc/17/18/80/555171880.db2.gz FXAIMPPUQMOFQV-XZOQPEGZSA-N 1 1 464.031 3.760 50 10 JHCAMO COc1ccc(N2CC[NH+](CCNC(=O)c3nc(-c4cccc(F)c4)n4c3CCCCC4)CC2)cc1 ZINC000063552641 569615526 /nfs/dbraw/zinc/61/55/26/569615526.db2.gz UMZNHPILPZQJTL-UHFFFAOYSA-N 1 1 491.611 3.976 50 10 JHCAMO CCOc1cccc(C[N@H+]2C[C@H](Sc3ccc(F)cc3)C[C@H]2C(=O)N2CCOCC2)c1O ZINC000012134485 555912631 /nfs/dbraw/zinc/91/26/31/555912631.db2.gz PGMKHWHGLJXEHZ-RTWAWAEBSA-N 1 1 460.571 3.524 50 10 JHCAMO CN(C)c1ccc([C@@H](CNC(=O)COc2ccccc2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000016914092 556177822 /nfs/dbraw/zinc/17/78/22/556177822.db2.gz KWGFHDUABZVSEO-HHHXNRCGSA-N 1 1 458.606 3.811 50 10 JHCAMO COc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)[N@@H+]1CCc2ccccc2C1 ZINC000036683811 569779914 /nfs/dbraw/zinc/77/99/14/569779914.db2.gz HVGFONQRALEEQW-VWLOTQADSA-N 1 1 472.589 3.616 50 10 JHCAMO COc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)[N@H+]1CCc2ccccc2C1 ZINC000036683811 569779915 /nfs/dbraw/zinc/77/99/15/569779915.db2.gz HVGFONQRALEEQW-VWLOTQADSA-N 1 1 472.589 3.616 50 10 JHCAMO CN1c2ccccc2[C@@]2(C1=O)[N@@H+](C)C[C@@H](c1ccco1)[C@@]21SC(=S)N(Cc2ccccc2)C1=O ZINC000035851573 569716380 /nfs/dbraw/zinc/71/63/80/569716380.db2.gz KMMWZRLEGSDVLQ-CNVLFFCLSA-N 1 1 489.622 3.980 50 10 JHCAMO Cc1ccc2c(c1)[C@]1(C(=O)N2C)[N@@H+](C)C[C@@H](c2ccco2)[C@]12SC(=S)N(Cc1ccco1)C2=O ZINC000035855628 569716929 /nfs/dbraw/zinc/71/69/29/569716929.db2.gz DZPGGQKWPDGVDA-PISWEHOVSA-N 1 1 493.610 3.881 50 10 JHCAMO CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000036683815 569779875 /nfs/dbraw/zinc/77/98/75/569779875.db2.gz DBLOZZZFMKTVFV-VWLOTQADSA-N 1 1 487.560 3.515 50 10 JHCAMO CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2)[N@H+]2CCc3ccccc3C2)cc1 ZINC000036683815 569779876 /nfs/dbraw/zinc/77/98/76/569779876.db2.gz DBLOZZZFMKTVFV-VWLOTQADSA-N 1 1 487.560 3.515 50 10 JHCAMO 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 570094755 /nfs/dbraw/zinc/09/47/55/570094755.db2.gz HORBAYPOSKXLJO-TWDJJLALSA-N 1 1 454.611 3.731 50 10 biogenic JHCAMO O=S(=O)(c1ccc(Br)cc1)N1CC[NH+](Cc2c(O)ccc3ccccc32)CC1 ZINC000021554722 527269655 /nfs/dbraw/zinc/26/96/55/527269655.db2.gz CEBKXUWNCVSMFT-UHFFFAOYSA-N 1 1 461.381 3.814 50 10 JHCAMO CN(C)c1ccc([C@@H](CNC(=O)c2ccc3c(c2)OCO3)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000016914451 556178669 /nfs/dbraw/zinc/17/86/69/556178669.db2.gz BJZKDNHTHKWDLK-RUZDIDTESA-N 1 1 472.589 3.775 50 10 JHCAMO COc1ccc(N2CC[NH+](CCNC(=O)c3c4ccccc4nnc3-c3ccccc3)CC2)cc1 ZINC000032953129 556568402 /nfs/dbraw/zinc/56/84/02/556568402.db2.gz PXRYDEJLAUIJEV-UHFFFAOYSA-N 1 1 467.573 3.857 50 10 JHCAMO COc1ccc(N2CC[NH+](Cc3coc(=O)c(C[N@H+]4CC[C@H](c5ccccc5)C4)c3[O-])CC2)cc1 ZINC000101412870 569797259 /nfs/dbraw/zinc/79/72/59/569797259.db2.gz PJGXFBRLOOWTGJ-QFIPXVFZSA-N 1 1 475.589 3.666 50 10 JHCAMO COc1ccc2c(c1)[C@]1(C(=O)N2)[N@H+](C)C[C@@H](c2ccco2)[C@]12SC(=S)N(Cc1ccco1)C2=O ZINC000248157296 570075664 /nfs/dbraw/zinc/07/56/64/570075664.db2.gz WATPMXFGEZTSNF-PKKBDPGCSA-N 1 1 495.582 3.557 50 10 JHCAMO COc1ccc2c(c1)[C@]1(C(=O)N2)[N@@H+](C)C[C@@H](c2ccco2)[C@]12SC(=S)N(Cc1ccco1)C2=O ZINC000248157296 570075665 /nfs/dbraw/zinc/07/56/65/570075665.db2.gz WATPMXFGEZTSNF-PKKBDPGCSA-N 1 1 495.582 3.557 50 10 JHCAMO COc1ccc2c(c1)[C@]1(C(=O)N2)[N@H+](C)C[C@H](c2ccco2)[C@@]12SC(=S)N(Cc1ccco1)C2=O ZINC000248157301 570075691 /nfs/dbraw/zinc/07/56/91/570075691.db2.gz WATPMXFGEZTSNF-VEYWIMSWSA-N 1 1 495.582 3.557 50 10 JHCAMO COc1ccc2c(c1)[C@]1(C(=O)N2)[N@@H+](C)C[C@H](c2ccco2)[C@@]12SC(=S)N(Cc1ccco1)C2=O ZINC000248157301 570075692 /nfs/dbraw/zinc/07/56/92/570075692.db2.gz WATPMXFGEZTSNF-VEYWIMSWSA-N 1 1 495.582 3.557 50 10 JHCAMO 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 570094711 /nfs/dbraw/zinc/09/47/11/570094711.db2.gz HORBAYPOSKXLJO-PDOMTONPSA-N 1 1 454.611 3.731 50 10 biogenic JHCAMO 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 570094906 /nfs/dbraw/zinc/09/49/06/570094906.db2.gz QNAQXRSCTQFKEU-QYKZEPPYSA-N 1 1 454.611 3.733 50 10 biogenic JHCAMO CO[C@@]12C[C@@H](COC(=O)c3cncc(Br)c3)C[N@@H+](C)[C@@H]1Cc1cn(C)c3cccc2c13 ZINC000003873816 194365893 /nfs/dbraw/zinc/36/58/93/194365893.db2.gz YSEXMKHXIOCEJA-YFMCZXFPSA-N 1 1 484.394 3.911 50 10 JHCAMO COc1ccc(CCn2nc(C(=O)NC3CC3)c3c2CC[N@H+](Cc2ccc(N(C)C)cc2)C3)cc1 ZINC000014741956 523987110 /nfs/dbraw/zinc/98/71/10/523987110.db2.gz UIZBYLIDWTYZAI-UHFFFAOYSA-N 1 1 473.621 3.651 50 10 JHCAMO COc1ccc(CCn2nc(C(=O)NC3CC3)c3c2CC[N@@H+](Cc2ccc(N(C)C)cc2)C3)cc1 ZINC000014741956 523987114 /nfs/dbraw/zinc/98/71/14/523987114.db2.gz UIZBYLIDWTYZAI-UHFFFAOYSA-N 1 1 473.621 3.651 50 10 JHCAMO CC[NH+](CC)CCOC(=O)c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1 ZINC000009350554 555117177 /nfs/dbraw/zinc/11/71/77/555117177.db2.gz RKMHIVQVBASGHY-LTGZKZEYSA-N 1 1 480.590 3.649 50 10 JHCAMO CC(C)c1ccc(N2C(=O)C(=CNC3CC[NH+](Cc4ccccc4)CC3)C(=O)NC2=S)cc1 ZINC000020024834 555602937 /nfs/dbraw/zinc/60/29/37/555602937.db2.gz OYYHREFCWNCUHI-XQNSMLJCSA-N 1 1 462.619 3.696 50 10 JHCAMO COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CC[N@@H+](Cc1ccc(N(C)C)cc1)CC2 ZINC000020599447 555840978 /nfs/dbraw/zinc/84/09/78/555840978.db2.gz RJAXJIIUFRNXSZ-UHFFFAOYSA-N 1 1 489.616 3.771 50 10 JHCAMO CCc1cc2c(C)cc(=O)oc2c(C[NH+]2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)c1O ZINC000016876884 556170974 /nfs/dbraw/zinc/17/09/74/556170974.db2.gz IVJPBLJTIJBVJZ-UHFFFAOYSA-N 1 1 464.518 3.949 50 10 JHCAMO CCOC(=O)c1c(CS(=O)(=O)c2ccccc2)n(C)c2cc(-c3cccnc3)c(O)c(C[NH2+]C)c21 ZINC000085392408 569709913 /nfs/dbraw/zinc/70/99/13/569709913.db2.gz FSXTWCLXGRVASJ-UHFFFAOYSA-N 1 1 493.585 3.816 50 10 JHCAMO COc1ccccc1NC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)[N@@H+]1CCc2ccccc2C1 ZINC000036683809 569779901 /nfs/dbraw/zinc/77/99/01/569779901.db2.gz HVGFONQRALEEQW-RUZDIDTESA-N 1 1 472.589 3.616 50 10 JHCAMO COc1ccccc1NC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)[N@H+]1CCc2ccccc2C1 ZINC000036683809 569779902 /nfs/dbraw/zinc/77/99/02/569779902.db2.gz HVGFONQRALEEQW-RUZDIDTESA-N 1 1 472.589 3.616 50 10 JHCAMO COc1ccc(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000036683785 569779928 /nfs/dbraw/zinc/77/99/28/569779928.db2.gz XGMJCAGQZBRCDJ-AREMUKBSSA-N 1 1 472.589 3.616 50 10 JHCAMO COc1ccc(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)[N@H+]2CCc3ccccc3C2)cc1 ZINC000036683785 569779929 /nfs/dbraw/zinc/77/99/29/569779929.db2.gz XGMJCAGQZBRCDJ-AREMUKBSSA-N 1 1 472.589 3.616 50 10 JHCAMO CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2cccc([N+](=O)[O-])c2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000036683834 569779939 /nfs/dbraw/zinc/77/99/39/569779939.db2.gz KDMNFWQZHLHDBH-VWLOTQADSA-N 1 1 487.560 3.515 50 10 JHCAMO CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2cccc([N+](=O)[O-])c2)[N@H+]2CCc3ccccc3C2)cc1 ZINC000036683834 569779941 /nfs/dbraw/zinc/77/99/41/569779941.db2.gz KDMNFWQZHLHDBH-VWLOTQADSA-N 1 1 487.560 3.515 50 10 JHCAMO CN1c2ccccc2[C@@]2(C1=O)[N@H+](C)C[C@@H](c1ccco1)[C@]21SC(=S)N(Cc2ccco2)C1=O ZINC000248160439 570075850 /nfs/dbraw/zinc/07/58/50/570075850.db2.gz XGWDKKQRZROUIT-YRUKQIKQSA-N 1 1 479.583 3.573 50 10 JHCAMO CN1c2ccccc2[C@@]2(C1=O)[N@@H+](C)C[C@@H](c1ccco1)[C@]21SC(=S)N(Cc2ccco2)C1=O ZINC000248160439 570075851 /nfs/dbraw/zinc/07/58/51/570075851.db2.gz XGWDKKQRZROUIT-YRUKQIKQSA-N 1 1 479.583 3.573 50 10 JHCAMO COc1ccc(N2CC[NH+]([C@@H]3CCCC[C@H]3NS(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 ZINC000009408755 555171761 /nfs/dbraw/zinc/17/17/61/555171761.db2.gz FXAIMPPUQMOFQV-DHIUTWEWSA-N 1 1 464.031 3.760 50 10 JHCAMO COc1ccc(OCC(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000022665547 555941932 /nfs/dbraw/zinc/94/19/32/555941932.db2.gz KKQFQHXYLDBUQR-MUUNZHRXSA-N 1 1 488.632 3.820 50 10 JHCAMO C[N@H+]1C[C@H](c2ccccc2)[C@@]2(SC(=S)N(Cc3ccco3)C2=O)[C@]12C(=O)Nc1ccccc12 ZINC000035851932 563120833 /nfs/dbraw/zinc/12/08/33/563120833.db2.gz WNNPRGGVTYMKOL-NGXZDTIWSA-N 1 1 475.595 3.956 50 10 JHCAMO COC(=O)Cc1c(C)c2cc(Cl)c3c(c2oc1=O)CN(c1ccc(C[NH+]2CCOCC2)cc1)CO3 ZINC000020622403 195190165 /nfs/dbraw/zinc/19/01/65/195190165.db2.gz HFTMVRQVTYSCIE-UHFFFAOYSA-N 1 1 498.963 3.659 50 10 JHCAMO COc1ccc(O)c(C[N@H+]2CCC[C@@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)c1 ZINC000012206340 524736308 /nfs/dbraw/zinc/73/63/08/524736308.db2.gz DPOKSJUQTRFKED-QHCPKHFHSA-N 1 1 451.611 3.737 50 10 JHCAMO C[C@@H](NC(=O)CCc1ccccc1)c1nnc2n1CC[N@H+](C/C=C/c1ccc(N(C)C)cc1)CC2 ZINC000012247696 525092067 /nfs/dbraw/zinc/09/20/67/525092067.db2.gz BXIUNBDRKXJLGV-HWWNHIDJSA-N 1 1 472.637 3.726 50 10 JHCAMO COc1ccc2c(c1)[C@]1(C(=O)N2)[N@H+](C)C[C@@H](c2ccco2)[C@@]12SC(=S)N(Cc1ccco1)C2=O ZINC000014944139 525593935 /nfs/dbraw/zinc/59/39/35/525593935.db2.gz WATPMXFGEZTSNF-VWMXVWASSA-N 1 1 495.582 3.557 50 10 JHCAMO COc1ccc2c(c1)[C@]1(C(=O)N2)[N@@H+](C)C[C@@H](c2ccco2)[C@@]12SC(=S)N(Cc1ccco1)C2=O ZINC000014944139 525593941 /nfs/dbraw/zinc/59/39/41/525593941.db2.gz WATPMXFGEZTSNF-VWMXVWASSA-N 1 1 495.582 3.557 50 10 JHCAMO CC[N@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(I)ccc2O)N3)C1 ZINC000008927637 554824940 /nfs/dbraw/zinc/82/49/40/554824940.db2.gz LQGFNZSXTQKHSN-OAHLLOKOSA-N 1 1 455.321 3.865 50 10 JHCAMO COc1ccccc1OCC(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000022665530 555941980 /nfs/dbraw/zinc/94/19/80/555941980.db2.gz NDSOJMBVNIXDOM-AREMUKBSSA-N 1 1 488.632 3.820 50 10 JHCAMO CCCCCCN1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2CC[NH+](C)CC2)SC1=S ZINC000033934073 569637961 /nfs/dbraw/zinc/63/79/61/569637961.db2.gz CJBMPSGDERAYDO-KNTRCKAVSA-N 1 1 485.679 3.536 50 10 JHCAMO COc1cccc(NC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)[N@@H+]2CCc3ccccc3C2)c1 ZINC000036683803 569779923 /nfs/dbraw/zinc/77/99/23/569779923.db2.gz QOKRDAOZBQVTDJ-SANMLTNESA-N 1 1 472.589 3.616 50 10 JHCAMO COc1cccc(NC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)[N@H+]2CCc3ccccc3C2)c1 ZINC000036683803 569779924 /nfs/dbraw/zinc/77/99/24/569779924.db2.gz QOKRDAOZBQVTDJ-SANMLTNESA-N 1 1 472.589 3.616 50 10 JHCAMO 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 570094901 /nfs/dbraw/zinc/09/49/01/570094901.db2.gz QNAQXRSCTQFKEU-JQSKSPHYSA-N 1 1 454.611 3.733 50 10 biogenic JHCAMO C[C@@H](OC(=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1)C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000013098420 556297089 /nfs/dbraw/zinc/29/70/89/556297089.db2.gz MOQWKQZKGBFNLL-OAQYLSRUSA-N 1 1 484.552 3.642 50 10 JHCAMO CCCCCCN1C(=O)/C(=C\c2c(=O)n3cc(C)ccc3nc2N2CC[NH+](C)CC2)SC1=S ZINC000033772676 569634138 /nfs/dbraw/zinc/63/41/38/569634138.db2.gz CVSFTVJFPSIBSI-XDJHFCHBSA-N 1 1 485.679 3.536 50 10 JHCAMO CN1c2ccccc2[C@@]2(C1=O)[N@H+](C)C[C@@H](c1ccco1)[C@@]21SC(=S)N(Cc2ccco2)C1=O ZINC000033821646 569635614 /nfs/dbraw/zinc/63/56/14/569635614.db2.gz XGWDKKQRZROUIT-DPSWKAHMSA-N 1 1 479.583 3.573 50 10 JHCAMO CN1c2ccccc2[C@@]2(C1=O)[N@@H+](C)C[C@@H](c1ccco1)[C@@]21SC(=S)N(Cc2ccco2)C1=O ZINC000033821646 569635616 /nfs/dbraw/zinc/63/56/16/569635616.db2.gz XGWDKKQRZROUIT-DPSWKAHMSA-N 1 1 479.583 3.573 50 10 JHCAMO CO[C@]12C[C@H](COC(=O)c3cncc(Br)c3)C[N@@H+](C)[C@H]1Cc1cn(C)c3cccc2c13 ZINC000090506349 569720942 /nfs/dbraw/zinc/72/09/42/569720942.db2.gz YSEXMKHXIOCEJA-WIRXAFICSA-N 1 1 484.394 3.911 50 10 in-vitro JHCAMO CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2cc(F)ccc2F)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000036683825 569779936 /nfs/dbraw/zinc/77/99/36/569779936.db2.gz BGFNGIPXXYFDIO-VWLOTQADSA-N 1 1 478.543 3.885 50 10 JHCAMO CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2cc(F)ccc2F)[N@H+]2CCc3ccccc3C2)cc1 ZINC000036683825 569779937 /nfs/dbraw/zinc/77/99/37/569779937.db2.gz BGFNGIPXXYFDIO-VWLOTQADSA-N 1 1 478.543 3.885 50 10 JHCAMO CN(C)c1ccc([C@H](CNC(=O)COc2ccccc2)[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000016914088 522247222 /nfs/dbraw/zinc/24/72/22/522247222.db2.gz NWHINHYFZGIERS-MHZLTWQESA-N 1 1 476.596 3.950 50 10 JHCAMO COc1ccccc1C(=O)Nc1cccc(N2CCC([N@H+]3CCCN(c4ncccn4)CC3)CC2)c1 ZINC000014975541 524358699 /nfs/dbraw/zinc/35/86/99/524358699.db2.gz FXVCWNVZKBAZQQ-UHFFFAOYSA-N 1 1 486.620 3.919 50 10 JHCAMO CCN(CC)c1ccc(C[N@@H+]2CCc3nnc([C@H](C)NC(=O)CCc4ccccc4)n3CC2)cc1 ZINC000023337959 556047277 /nfs/dbraw/zinc/04/72/77/556047277.db2.gz GUIFLZCICLUFTO-QFIPXVFZSA-N 1 1 474.653 3.993 50 10 JHCAMO COc1ccc(CC(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000016914152 556177842 /nfs/dbraw/zinc/17/78/42/556177842.db2.gz CXEQMKZHDBZWRC-NDEPHWFRSA-N 1 1 472.633 3.983 50 10 JHCAMO CC(NCCC[NH+]1CCOCC1)=C1C(=O)N(c2nc3ccccc3s2)N=C1c1ccccc1 ZINC000100095562 569752883 /nfs/dbraw/zinc/75/28/83/569752883.db2.gz ZVIJYAGMGDVWHU-RELWKKBWSA-N 1 1 461.591 3.633 50 10 JHCAMO CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccccc2[N+](=O)[O-])[N@@H+]2CCc3ccccc3C2)cc1 ZINC000036683827 569779823 /nfs/dbraw/zinc/77/98/23/569779823.db2.gz GGCMBHFGCQZDPB-RUZDIDTESA-N 1 1 487.560 3.515 50 10 JHCAMO CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccccc2[N+](=O)[O-])[N@H+]2CCc3ccccc3C2)cc1 ZINC000036683827 569779825 /nfs/dbraw/zinc/77/98/25/569779825.db2.gz GGCMBHFGCQZDPB-RUZDIDTESA-N 1 1 487.560 3.515 50 10 JHCAMO 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 570094938 /nfs/dbraw/zinc/09/49/38/570094938.db2.gz QNAQXRSCTQFKEU-JMOCWXMQSA-N 1 1 454.611 3.733 50 10 biogenic JHCAMO Cc1cc(I)cc([C@@H]2Nc3sc4c(c3C(=O)N2)CC[N@@H+](C)C4)c1O ZINC000008837736 554738883 /nfs/dbraw/zinc/73/88/83/554738883.db2.gz AQKJTOBKTAHSBA-HNNXBMFYSA-N 1 1 455.321 3.784 50 10 JHCAMO Cc1cc(I)cc([C@@H]2Nc3sc4c(c3C(=O)N2)CC[N@H+](C)C4)c1O ZINC000008837736 554738886 /nfs/dbraw/zinc/73/88/86/554738886.db2.gz AQKJTOBKTAHSBA-HNNXBMFYSA-N 1 1 455.321 3.784 50 10 JHCAMO COc1ccc(N2CC[NH+]([C@H]3CCCC[C@H]3NS(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 ZINC000009408756 555171796 /nfs/dbraw/zinc/17/17/96/555171796.db2.gz FXAIMPPUQMOFQV-PKTZIBPZSA-N 1 1 464.031 3.760 50 10 JHCAMO Cc1ccc2c(c1)[C@]1(C(=O)N2C)[N@@H+](C)C[C@H](c2ccco2)[C@@]12SC(=S)N(Cc1ccco1)C2=O ZINC000013541752 555489328 /nfs/dbraw/zinc/48/93/28/555489328.db2.gz DZPGGQKWPDGVDA-XYHYBEPMSA-N 1 1 493.610 3.881 50 10 JHCAMO COc1cccc(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)[N@@H+]2CCc3ccccc3C2)c1 ZINC000036683801 569779846 /nfs/dbraw/zinc/77/98/46/569779846.db2.gz QOKRDAOZBQVTDJ-AREMUKBSSA-N 1 1 472.589 3.616 50 10 JHCAMO COc1cccc(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)[N@H+]2CCc3ccccc3C2)c1 ZINC000036683801 569779847 /nfs/dbraw/zinc/77/98/47/569779847.db2.gz QOKRDAOZBQVTDJ-AREMUKBSSA-N 1 1 472.589 3.616 50 10 JHCAMO CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccccc2[N+](=O)[O-])[N@@H+]2CCc3ccccc3C2)cc1 ZINC000036683829 569779867 /nfs/dbraw/zinc/77/98/67/569779867.db2.gz GGCMBHFGCQZDPB-VWLOTQADSA-N 1 1 487.560 3.515 50 10 JHCAMO CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccccc2[N+](=O)[O-])[N@H+]2CCc3ccccc3C2)cc1 ZINC000036683829 569779868 /nfs/dbraw/zinc/77/98/68/569779868.db2.gz GGCMBHFGCQZDPB-VWLOTQADSA-N 1 1 487.560 3.515 50 10 JHCAMO COc1ccc(N2CC[NH+](Cc3coc(=O)c(C[N@H+]4CC[C@@H](c5ccccc5)C4)c3[O-])CC2)cc1 ZINC000101412871 569797273 /nfs/dbraw/zinc/79/72/73/569797273.db2.gz PJGXFBRLOOWTGJ-JOCHJYFZSA-N 1 1 475.589 3.666 50 10 JHCAMO CN1c2ccccc2[C@@]2(C1=O)[N@@H+](C)C[C@@H](c1ccco1)[C@]21SC(=S)N(Cc2ccccc2)C1=O ZINC000102768965 569823410 /nfs/dbraw/zinc/82/34/10/569823410.db2.gz KMMWZRLEGSDVLQ-RRWZXMNXSA-N 1 1 489.622 3.980 50 10 JHCAMO COc1ccc(N2CC[NH+]([C@H]3CCCC[C@@H]3NS(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 ZINC000009408754 555171791 /nfs/dbraw/zinc/17/17/91/555171791.db2.gz FXAIMPPUQMOFQV-GOTSBHOMSA-N 1 1 464.031 3.760 50 10 JHCAMO COc1ccc(OCC(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000022665552 555941950 /nfs/dbraw/zinc/94/19/50/555941950.db2.gz KKQFQHXYLDBUQR-NDEPHWFRSA-N 1 1 488.632 3.820 50 10 JHCAMO COc1ccc(NC(=O)c2ccc(NC(=O)C[N@H+](C)Cc3ccc(N4CCOCC4)cc3)cc2)cc1 ZINC000012533980 556006074 /nfs/dbraw/zinc/00/60/74/556006074.db2.gz ZEPKLKMAAPDMPZ-UHFFFAOYSA-N 1 1 488.588 3.855 50 10 JHCAMO COc1ccc(NC(=O)c2ccc(NC(=O)C[N@@H+](C)Cc3ccc(N4CCOCC4)cc3)cc2)cc1 ZINC000012533980 556006078 /nfs/dbraw/zinc/00/60/78/556006078.db2.gz ZEPKLKMAAPDMPZ-UHFFFAOYSA-N 1 1 488.588 3.855 50 10 JHCAMO COc1cccc(OCC(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+]2CCN(c3ccccc3)CC2)c1 ZINC000016914078 556177832 /nfs/dbraw/zinc/17/78/32/556177832.db2.gz ZGSQYONSXZGDEV-NDEPHWFRSA-N 1 1 488.632 3.820 50 10 JHCAMO CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccc(F)cc2F)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000036683797 569779882 /nfs/dbraw/zinc/77/98/82/569779882.db2.gz FCJLEHVDAYFRBQ-RUZDIDTESA-N 1 1 478.543 3.885 50 10 JHCAMO CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccc(F)cc2F)[N@H+]2CCc3ccccc3C2)cc1 ZINC000036683797 569779883 /nfs/dbraw/zinc/77/98/83/569779883.db2.gz FCJLEHVDAYFRBQ-RUZDIDTESA-N 1 1 478.543 3.885 50 10 JHCAMO CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2cccc([N+](=O)[O-])c2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000036683832 569779894 /nfs/dbraw/zinc/77/98/94/569779894.db2.gz KDMNFWQZHLHDBH-RUZDIDTESA-N 1 1 487.560 3.515 50 10 JHCAMO CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2cccc([N+](=O)[O-])c2)[N@H+]2CCc3ccccc3C2)cc1 ZINC000036683832 569779895 /nfs/dbraw/zinc/77/98/95/569779895.db2.gz KDMNFWQZHLHDBH-RUZDIDTESA-N 1 1 487.560 3.515 50 10 JHCAMO COc1cc2c(cc1OC)[C@H](c1ccccc1O)[N@H+]([C@H]1CC(=O)N(c3ccccc3)C1=O)CC2 ZINC000137843189 569865284 /nfs/dbraw/zinc/86/52/84/569865284.db2.gz NAMUXVGCWMQULM-LVXARBLLSA-N 1 1 458.514 3.689 50 10 JHCAMO COc1cccc(-c2cc3ccc([O-])c(C[N@@H+]4C[C@H]5C[C@H](Cn6c(=O)cccc65)C4)c3oc2=O)c1 ZINC000217537098 569880287 /nfs/dbraw/zinc/88/02/87/569880287.db2.gz YHKCDUGPWBMDFQ-FXAWDEMLSA-N 1 1 470.525 3.955 50 10 JHCAMO COc1ccc(N2CC[NH+](CCNC(=O)Nc3ccc(Br)cc3F)CC2)cc1 ZINC000058021518 195362777 /nfs/dbraw/zinc/36/27/77/195362777.db2.gz ZNFSJZMAMYZDPL-UHFFFAOYSA-N 1 1 451.340 3.541 50 10 JHCAMO CO[C@@]12C[C@H](COC(=O)c3cncc(Br)c3)C[N@@H+](C)[C@H]1Cc1cn(C)c3cccc2c13 ZINC000000538071 553711073 /nfs/dbraw/zinc/71/10/73/553711073.db2.gz YSEXMKHXIOCEJA-OQHVVPOVSA-N 1 1 484.394 3.911 50 10 JHCAMO CC[NH+](CC)CCOC(=O)c1ccc(NC=C2C(=O)NC(=O)N(Cc3ccccc3)C2=O)cc1 ZINC000008744428 554647462 /nfs/dbraw/zinc/64/74/62/554647462.db2.gz MJVICNSRPTWBMP-LTGZKZEYSA-N 1 1 464.522 3.600 50 10 JHCAMO COc1ccc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)[N@@H+]2CCc3ccccc3C2)cc1OC ZINC000016914738 556179069 /nfs/dbraw/zinc/17/90/69/556179069.db2.gz UCOKGURXTRJDTJ-RUZDIDTESA-N 1 1 495.645 3.848 50 10 JHCAMO COc1ccc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)[N@H+]2CCc3ccccc3C2)cc1OC ZINC000016914738 556179071 /nfs/dbraw/zinc/17/90/71/556179071.db2.gz UCOKGURXTRJDTJ-RUZDIDTESA-N 1 1 495.645 3.848 50 10 JHCAMO CN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccc3c(c2)OCCO3)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000016914871 556179482 /nfs/dbraw/zinc/17/94/82/556179482.db2.gz HPGVALACHSOTKR-RUZDIDTESA-N 1 1 493.629 3.602 50 10 JHCAMO CN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccc3c(c2)OCCO3)[N@H+]2CCc3ccccc3C2)cc1 ZINC000016914871 556179484 /nfs/dbraw/zinc/17/94/84/556179484.db2.gz HPGVALACHSOTKR-RUZDIDTESA-N 1 1 493.629 3.602 50 10 JHCAMO CCn1c2ccc(S(=O)(=O)N3CCCCC3)cc2nc1C[N@H+](C)Cc1ccc(N(C)C)cc1 ZINC000057273642 569595335 /nfs/dbraw/zinc/59/53/35/569595335.db2.gz XAQZFHNSTLXJAH-UHFFFAOYSA-N 1 1 469.655 3.929 50 10 JHCAMO CCn1c2ccc(S(=O)(=O)N3CCCCC3)cc2nc1C[N@@H+](C)Cc1ccc(N(C)C)cc1 ZINC000057273642 569595337 /nfs/dbraw/zinc/59/53/37/569595337.db2.gz XAQZFHNSTLXJAH-UHFFFAOYSA-N 1 1 469.655 3.929 50 10 JHCAMO CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccccc2F)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000036683793 569779852 /nfs/dbraw/zinc/77/98/52/569779852.db2.gz NZCYJODWFCTWHC-RUZDIDTESA-N 1 1 460.553 3.746 50 10 JHCAMO CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccccc2F)[N@H+]2CCc3ccccc3C2)cc1 ZINC000036683793 569779853 /nfs/dbraw/zinc/77/98/53/569779853.db2.gz NZCYJODWFCTWHC-RUZDIDTESA-N 1 1 460.553 3.746 50 10 JHCAMO CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000036683813 569779862 /nfs/dbraw/zinc/77/98/62/569779862.db2.gz DBLOZZZFMKTVFV-RUZDIDTESA-N 1 1 487.560 3.515 50 10 JHCAMO CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2)[N@H+]2CCc3ccccc3C2)cc1 ZINC000036683813 569779863 /nfs/dbraw/zinc/77/98/63/569779863.db2.gz DBLOZZZFMKTVFV-RUZDIDTESA-N 1 1 487.560 3.515 50 10 JHCAMO C[N@@H+]1C[C@H](c2ccccn2)[C@]2(SC(=S)N(Cc3ccccc3)C2=O)[C@@]12C(=O)Nc1ccccc12 ZINC000102769418 569823417 /nfs/dbraw/zinc/82/34/17/569823417.db2.gz UKKCOOAIIPKUHB-WGURPXDASA-N 1 1 486.622 3.758 50 10 JHCAMO C[N@H+]1C[C@H](c2ccccn2)[C@]2(SC(=S)N(Cc3ccccc3)C2=O)[C@@]12C(=O)Nc1ccccc12 ZINC000102769418 569823418 /nfs/dbraw/zinc/82/34/18/569823418.db2.gz UKKCOOAIIPKUHB-WGURPXDASA-N 1 1 486.622 3.758 50 10 JHCAMO COc1ccc2c(c1)[C@]1(C(=O)N2)[N@H+](C)C[C@H](c2ccco2)[C@]12SC(=S)N(Cc1ccco1)C2=O ZINC000103020018 569831881 /nfs/dbraw/zinc/83/18/81/569831881.db2.gz WATPMXFGEZTSNF-UOKFIYJESA-N 1 1 495.582 3.557 50 10 JHCAMO COc1ccc2c(c1)[C@]1(C(=O)N2)[N@@H+](C)C[C@H](c2ccco2)[C@]12SC(=S)N(Cc1ccco1)C2=O ZINC000103020018 569831882 /nfs/dbraw/zinc/83/18/82/569831882.db2.gz WATPMXFGEZTSNF-UOKFIYJESA-N 1 1 495.582 3.557 50 10 JHCAMO C[N@@H+]1C[C@H](c2ccccn2)[C@]2(SC(=S)N(Cc3ccccc3)C2=O)[C@]12C(=O)Nc1ccccc12 ZINC000245328233 570065678 /nfs/dbraw/zinc/06/56/78/570065678.db2.gz UKKCOOAIIPKUHB-JSRBVGTNSA-N 1 1 486.622 3.758 50 10 JHCAMO C[N@H+]1C[C@H](c2ccccn2)[C@]2(SC(=S)N(Cc3ccccc3)C2=O)[C@]12C(=O)Nc1ccccc12 ZINC000245328233 570065679 /nfs/dbraw/zinc/06/56/79/570065679.db2.gz UKKCOOAIIPKUHB-JSRBVGTNSA-N 1 1 486.622 3.758 50 10 JHCAMO CCN(CC)c1ccc(C[N@@H+]2CCc3nnc([C@H](C)NC(=O)c4ccccc4C)n3CC2)cc1 ZINC000020450118 520895571 /nfs/dbraw/zinc/89/55/71/520895571.db2.gz DYDIILBWWQPBGC-NRFANRHFSA-N 1 1 460.626 3.982 50 10 JHCAMO COc1ccccc1NC(=O)c1ccc(NC(=O)C[N@H+](C)Cc2ccc(N3CCOCC3)cc2)cc1 ZINC000009468412 555247973 /nfs/dbraw/zinc/24/79/73/555247973.db2.gz FWMDVSZYMZGKPI-UHFFFAOYSA-N 1 1 488.588 3.855 50 10 JHCAMO COc1ccccc1NC(=O)c1ccc(NC(=O)C[N@@H+](C)Cc2ccc(N3CCOCC3)cc2)cc1 ZINC000009468412 555247976 /nfs/dbraw/zinc/24/79/76/555247976.db2.gz FWMDVSZYMZGKPI-UHFFFAOYSA-N 1 1 488.588 3.855 50 10 JHCAMO CN(C)c1ccc([C@H](CNS(=O)(=O)c2ccc3c(c2)OCCO3)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000016914876 556179423 /nfs/dbraw/zinc/17/94/23/556179423.db2.gz HPGVALACHSOTKR-VWLOTQADSA-N 1 1 493.629 3.602 50 10 JHCAMO CN(C)c1ccc([C@H](CNS(=O)(=O)c2ccc3c(c2)OCCO3)[N@H+]2CCc3ccccc3C2)cc1 ZINC000016914876 556179426 /nfs/dbraw/zinc/17/94/26/556179426.db2.gz HPGVALACHSOTKR-VWLOTQADSA-N 1 1 493.629 3.602 50 10 JHCAMO COc1ccc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000016914796 556179503 /nfs/dbraw/zinc/17/95/03/556179503.db2.gz ZHOKQGUNBNIPBQ-AREMUKBSSA-N 1 1 465.619 3.839 50 10 JHCAMO COc1ccc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)[N@H+]2CCc3ccccc3C2)cc1 ZINC000016914796 556179506 /nfs/dbraw/zinc/17/95/06/556179506.db2.gz ZHOKQGUNBNIPBQ-AREMUKBSSA-N 1 1 465.619 3.839 50 10 JHCAMO COc1cc2c(cc1OC)[C@@H](c1ccccc1O)[N@@H+]([C@@H]1CC(=O)N(c3ccccc3)C1=O)CC2 ZINC000036373614 563127273 /nfs/dbraw/zinc/12/72/73/563127273.db2.gz NAMUXVGCWMQULM-QFQXNSOFSA-N 1 1 458.514 3.689 50 10 JHCAMO COc1cc2c(cc1OC)[C@@H](c1ccccc1O)[N@H+]([C@@H]1CC(=O)N(c3ccccc3)C1=O)CC2 ZINC000036373614 563127274 /nfs/dbraw/zinc/12/72/74/563127274.db2.gz NAMUXVGCWMQULM-QFQXNSOFSA-N 1 1 458.514 3.689 50 10 JHCAMO Cc1ccc2c(c1)[C@]1(C(=O)N2C)[N@@H+](C)C[C@H](c2ccco2)[C@]12SC(=S)N(Cc1ccco1)C2=O ZINC000102776477 569823586 /nfs/dbraw/zinc/82/35/86/569823586.db2.gz DZPGGQKWPDGVDA-ZYKLXPEUSA-N 1 1 493.610 3.881 50 10 JHCAMO CCN(CC)c1ccc(C[N@@H+]2CCc3nnc([C@H](C)NC(=O)c4cc(F)ccc4F)n3CC2)cc1 ZINC000020909401 195245939 /nfs/dbraw/zinc/24/59/39/195245939.db2.gz OBXOTVBJWZGDLD-SFHVURJKSA-N 1 1 482.579 3.952 50 10 JHCAMO C[N@H+](CC(=O)Nc1ccccc1C(=O)Nc1ccc(F)cc1)Cc1ccc(N2CCOCC2)cc1 ZINC000009414494 555181710 /nfs/dbraw/zinc/18/17/10/555181710.db2.gz IDKROJBBNVBPHR-UHFFFAOYSA-N 1 1 476.552 3.985 50 10 JHCAMO C[N@@H+](CC(=O)Nc1ccccc1C(=O)Nc1ccc(F)cc1)Cc1ccc(N2CCOCC2)cc1 ZINC000009414494 555181714 /nfs/dbraw/zinc/18/17/14/555181714.db2.gz IDKROJBBNVBPHR-UHFFFAOYSA-N 1 1 476.552 3.985 50 10 JHCAMO CCOc1ccccc1C[N@@H+]1CCc2nc(N3CCN(c4ccc(OC)cc4)CC3)ncc2C1 ZINC000015779458 555997916 /nfs/dbraw/zinc/99/79/16/555997916.db2.gz YJVQTLFUZPJRIP-UHFFFAOYSA-N 1 1 459.594 3.769 50 10 JHCAMO CCOc1ccccc1C[N@H+]1CCc2nc(N3CCN(c4ccc(OC)cc4)CC3)ncc2C1 ZINC000015779458 555997917 /nfs/dbraw/zinc/99/79/17/555997917.db2.gz YJVQTLFUZPJRIP-UHFFFAOYSA-N 1 1 459.594 3.769 50 10 JHCAMO CN(C)c1ccc([C@H](CNC(=O)COc2ccccc2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000016914097 556177839 /nfs/dbraw/zinc/17/78/39/556177839.db2.gz KWGFHDUABZVSEO-MHZLTWQESA-N 1 1 458.606 3.811 50 10 JHCAMO CCN(CC)c1ccc(C[N@@H+]2CCc3nnc([C@@H](C)NC(=O)c4cc(F)ccc4F)n3CC2)cc1 ZINC000020909398 195245920 /nfs/dbraw/zinc/24/59/20/195245920.db2.gz OBXOTVBJWZGDLD-GOSISDBHSA-N 1 1 482.579 3.952 50 10 JHCAMO Cc1cc(C(=O)C[N@@H+]2CCC[C@@H]2c2ccc3c(c2)OCCO3)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000012561208 556054122 /nfs/dbraw/zinc/05/41/22/556054122.db2.gz PCXFQVXDMVSROQ-HSZRJFAPSA-N 1 1 495.601 3.533 50 10 JHCAMO Cc1cc(C(=O)C[N@H+]2CCC[C@@H]2c2ccc3c(c2)OCCO3)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000012561208 556054125 /nfs/dbraw/zinc/05/41/25/556054125.db2.gz PCXFQVXDMVSROQ-HSZRJFAPSA-N 1 1 495.601 3.533 50 10 JHCAMO COc1ccc(CC(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000016914148 556177887 /nfs/dbraw/zinc/17/78/87/556177887.db2.gz CXEQMKZHDBZWRC-MUUNZHRXSA-N 1 1 472.633 3.983 50 10 JHCAMO CN(C)c1ccc([C@H](CNS(=O)(=O)CCc2ccccc2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000016914677 556179074 /nfs/dbraw/zinc/17/90/74/556179074.db2.gz AGQIZXAGRWADCY-NDEPHWFRSA-N 1 1 492.689 3.778 50 10 JHCAMO COc1ccc(N2CCN(C(=O)C[N@H+]3CC=C(c4cnn(-c5ccc(C)c(C)c5)c4)CC3)CC2)cc1 ZINC000035403573 569691316 /nfs/dbraw/zinc/69/13/16/569691316.db2.gz ZPMYSMVEBOISON-UHFFFAOYSA-N 1 1 485.632 3.936 50 10 JHCAMO COc1ccc(N2CCN(C(=O)C[N@@H+]3CC=C(c4cnn(-c5ccc(C)c(C)c5)c4)CC3)CC2)cc1 ZINC000035403573 569691318 /nfs/dbraw/zinc/69/13/18/569691318.db2.gz ZPMYSMVEBOISON-UHFFFAOYSA-N 1 1 485.632 3.936 50 10 JHCAMO CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccccc2F)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000036683795 569779933 /nfs/dbraw/zinc/77/99/33/569779933.db2.gz NZCYJODWFCTWHC-VWLOTQADSA-N 1 1 460.553 3.746 50 10 JHCAMO CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccccc2F)[N@H+]2CCc3ccccc3C2)cc1 ZINC000036683795 569779934 /nfs/dbraw/zinc/77/99/34/569779934.db2.gz NZCYJODWFCTWHC-VWLOTQADSA-N 1 1 460.553 3.746 50 10 JHCAMO CN1c2ccccc2[C@@]2(C1=O)[N@H+](C)C[C@H](c1ccco1)[C@@]21SC(=S)N(Cc2ccco2)C1=O ZINC000012416710 524026675 /nfs/dbraw/zinc/02/66/75/524026675.db2.gz XGWDKKQRZROUIT-CQLNOVPUSA-N 1 1 479.583 3.573 50 10 JHCAMO CN1c2ccccc2[C@@]2(C1=O)[N@@H+](C)C[C@H](c1ccco1)[C@@]21SC(=S)N(Cc2ccco2)C1=O ZINC000012416710 524026679 /nfs/dbraw/zinc/02/66/79/524026679.db2.gz XGWDKKQRZROUIT-CQLNOVPUSA-N 1 1 479.583 3.573 50 10 JHCAMO COC(=O)Cc1c(C)c2cc(Cl)c([O-])c(C[NH2+]C3CC[NH+](Cc4ccccc4)CC3)c2oc1=O ZINC000009183835 554956337 /nfs/dbraw/zinc/95/63/37/554956337.db2.gz LJQVTQHVMLVLGO-UHFFFAOYSA-N 1 1 484.980 3.930 50 10 JHCAMO CCOC(=O)CCc1c(C)c2ccc3c(c2oc1=O)CN(c1ccc(C[NH+]2CCOCC2)cc1)CO3 ZINC000020589810 555837876 /nfs/dbraw/zinc/83/78/76/555837876.db2.gz BYRDLSGEEZPUKY-UHFFFAOYSA-N 1 1 492.572 3.786 50 10 JHCAMO CN(C)c1ccc([C@@H](CNC(=O)c2ccc3c(c2)OCO3)[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000016914442 556178737 /nfs/dbraw/zinc/17/87/37/556178737.db2.gz YRFDBPSTZOXGMG-RUZDIDTESA-N 1 1 490.579 3.914 50 10 JHCAMO CN(C)c1ccc([C@@H](CNS(=O)(=O)CCc2ccccc2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000016914672 556179080 /nfs/dbraw/zinc/17/90/80/556179080.db2.gz AGQIZXAGRWADCY-MUUNZHRXSA-N 1 1 492.689 3.778 50 10 JHCAMO COc1ccc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000016914800 556179367 /nfs/dbraw/zinc/17/93/67/556179367.db2.gz ZHOKQGUNBNIPBQ-SANMLTNESA-N 1 1 465.619 3.839 50 10 JHCAMO COc1ccc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)[N@H+]2CCc3ccccc3C2)cc1 ZINC000016914800 556179371 /nfs/dbraw/zinc/17/93/71/556179371.db2.gz ZHOKQGUNBNIPBQ-SANMLTNESA-N 1 1 465.619 3.839 50 10 JHCAMO CCCCCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CC[NH+](C)CC2)SC1=S ZINC000002331581 554151707 /nfs/dbraw/zinc/15/17/07/554151707.db2.gz CJBMPSGDERAYDO-MNDPQUGUSA-N 1 1 485.679 3.536 50 10 JHCAMO COCc1ccc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CC[N@H+](Cc2ccc(N(C)C)cc2)CC3)o1 ZINC000011912660 555861704 /nfs/dbraw/zinc/86/17/04/555861704.db2.gz OCBJALRYQCGMCB-QHCPKHFHSA-N 1 1 494.640 3.659 50 10 JHCAMO COc1ccc(N2CC[NH+](CCCNS(=O)(=O)c3ccc(Cl)cc3C(F)(F)F)CC2)cc1 ZINC000012527598 555995949 /nfs/dbraw/zinc/99/59/49/555995949.db2.gz UZDGHUBKPJBWMQ-UHFFFAOYSA-N 1 1 491.963 3.858 50 10 JHCAMO O=C1NC(=S)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNC1CC[NH+](Cc2ccccc2)CC1 ZINC000002304052 554140693 /nfs/dbraw/zinc/14/06/93/554140693.db2.gz UDLMGRZQRPQGEG-XSFVSMFZSA-N 1 1 488.535 3.591 50 10 JHCAMO CN(C)c1ccc([C@@H](CNC(=O)c2ccccc2[N+](=O)[O-])[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000022665313 555941449 /nfs/dbraw/zinc/94/14/49/555941449.db2.gz SYYRKMQILGSYIK-AREMUKBSSA-N 1 1 473.577 3.954 50 10 JHCAMO CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2cc(F)ccc2F)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000036683823 569779909 /nfs/dbraw/zinc/77/99/09/569779909.db2.gz BGFNGIPXXYFDIO-RUZDIDTESA-N 1 1 478.543 3.885 50 10 JHCAMO CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2cc(F)ccc2F)[N@H+]2CCc3ccccc3C2)cc1 ZINC000036683823 569779910 /nfs/dbraw/zinc/77/99/10/569779910.db2.gz BGFNGIPXXYFDIO-RUZDIDTESA-N 1 1 478.543 3.885 50 10 JHCAMO C[N@H+]1C[C@H](c2ccccc2)[C@]2(SC(=S)N(Cc3ccco3)C2=O)[C@@]12C(=O)Nc1ccccc12 ZINC000102773353 569823562 /nfs/dbraw/zinc/82/35/62/569823562.db2.gz WNNPRGGVTYMKOL-UKDVSSAZSA-N 1 1 475.595 3.956 50 10 JHCAMO COc1ccc(N2CC[NH+](CCNC(=O)c3cc(-c4ccccn4)nc4ccccc43)CC2)cc1 ZINC000021934147 195335885 /nfs/dbraw/zinc/33/58/85/195335885.db2.gz SYPASYOHVBVXLM-UHFFFAOYSA-N 1 1 467.573 3.857 50 10 JHCAMO COc1cccc(C[N@H+]2CCC[C@@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)c1O ZINC000020451892 525939573 /nfs/dbraw/zinc/93/95/73/525939573.db2.gz FIJMCURVBAOFEQ-QHCPKHFHSA-N 1 1 451.611 3.737 50 10 JHCAMO C[N@H+](CC(=O)Nc1ccccc1C(=O)Nc1ccccc1)Cc1ccc(N2CCOCC2)cc1 ZINC000009549274 555347212 /nfs/dbraw/zinc/34/72/12/555347212.db2.gz VIHITNKUXPZVEI-UHFFFAOYSA-N 1 1 458.562 3.846 50 10 JHCAMO C[N@@H+](CC(=O)Nc1ccccc1C(=O)Nc1ccccc1)Cc1ccc(N2CCOCC2)cc1 ZINC000009549274 555347215 /nfs/dbraw/zinc/34/72/15/555347215.db2.gz VIHITNKUXPZVEI-UHFFFAOYSA-N 1 1 458.562 3.846 50 10 JHCAMO CN(C)c1ccc([C@H](CNC(=O)c2ccc3c(c2)OCO3)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000016914456 556178679 /nfs/dbraw/zinc/17/86/79/556178679.db2.gz BJZKDNHTHKWDLK-VWLOTQADSA-N 1 1 472.589 3.775 50 10 JHCAMO CCCN(Cc1nnc(-c2cccs2)o1)C(=O)C[N@@H+]1CCCN(c2ccc(OC)cc2)CC1 ZINC000095356845 569722722 /nfs/dbraw/zinc/72/27/22/569722722.db2.gz QEDLLLRDGGKGSL-UHFFFAOYSA-N 1 1 469.611 3.758 50 10 JHCAMO CCCN(Cc1nnc(-c2cccs2)o1)C(=O)C[N@H+]1CCCN(c2ccc(OC)cc2)CC1 ZINC000095356845 569722725 /nfs/dbraw/zinc/72/27/25/569722725.db2.gz QEDLLLRDGGKGSL-UHFFFAOYSA-N 1 1 469.611 3.758 50 10 JHCAMO CN1c2ccccc2[C@@]2(C1=O)[N@@H+](C)C[C@H](c1ccco1)[C@]21SC(=S)N(Cc2ccccc2)C1=O ZINC000102768967 569823352 /nfs/dbraw/zinc/82/33/52/569823352.db2.gz KMMWZRLEGSDVLQ-JSRBVGTNSA-N 1 1 489.622 3.980 50 10 JHCAMO NC(=O)[C@@H]1CCC[N@H+]1C1CCN(c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)CC1 ZINC000014981317 526966941 /nfs/dbraw/zinc/96/69/41/526966941.db2.gz BZTZHPMAUDUDMV-NRFANRHFSA-N 1 1 460.500 3.876 50 10 JHCAMO Cc1cc(C(=O)C[N@@H+]2CCC[C@H]2c2ccc3c(c2)OCCO3)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000012561211 556054103 /nfs/dbraw/zinc/05/41/03/556054103.db2.gz PCXFQVXDMVSROQ-QHCPKHFHSA-N 1 1 495.601 3.533 50 10 JHCAMO Cc1cc(C(=O)C[N@H+]2CCC[C@H]2c2ccc3c(c2)OCCO3)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000012561211 556054105 /nfs/dbraw/zinc/05/41/05/556054105.db2.gz PCXFQVXDMVSROQ-QHCPKHFHSA-N 1 1 495.601 3.533 50 10 JHCAMO CN1c2ccccc2[C@@]2(C1=O)[N@H+](C)C[C@H](c1ccco1)[C@]21SC(=S)N(Cc2ccco2)C1=O ZINC000248160435 570075824 /nfs/dbraw/zinc/07/58/24/570075824.db2.gz XGWDKKQRZROUIT-GAZXMLTASA-N 1 1 479.583 3.573 50 10 JHCAMO CN1c2ccccc2[C@@]2(C1=O)[N@@H+](C)C[C@H](c1ccco1)[C@]21SC(=S)N(Cc2ccco2)C1=O ZINC000248160435 570075825 /nfs/dbraw/zinc/07/58/25/570075825.db2.gz XGWDKKQRZROUIT-GAZXMLTASA-N 1 1 479.583 3.573 50 10 JHCAMO 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 570094948 /nfs/dbraw/zinc/09/49/48/570094948.db2.gz QNAQXRSCTQFKEU-CUQLHPEISA-N 1 1 454.611 3.733 50 10 biogenic JHCAMO COC(=O)CC[C@H]1C[N@@H+](Cc2ccccc2O)CC[C@H]1N1CCc2cc(OC)c(OC)cc2C1 ZINC000299791384 570176969 /nfs/dbraw/zinc/17/69/69/570176969.db2.gz FAIXMBONURFOAV-NZQKXSOJSA-N 1 1 468.594 3.611 50 10 JHCAMO COc1cc2c(cc1OC)[C@H](c1ccccc1O)[N@@H+]([C@@H]1CC(=O)N(c3ccccc3)C1=O)CC2 ZINC000013772048 555615170 /nfs/dbraw/zinc/61/51/70/555615170.db2.gz NAMUXVGCWMQULM-RLWLMLJZSA-N 1 1 458.514 3.689 50 10 JHCAMO COc1cc2c(cc1OC)[C@H](c1ccccc1O)[N@H+]([C@@H]1CC(=O)N(c3ccccc3)C1=O)CC2 ZINC000013772048 555615174 /nfs/dbraw/zinc/61/51/74/555615174.db2.gz NAMUXVGCWMQULM-RLWLMLJZSA-N 1 1 458.514 3.689 50 10 JHCAMO COc1ccc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)[N@@H+]2CCc3ccccc3C2)cc1OC ZINC000016914743 556179005 /nfs/dbraw/zinc/17/90/05/556179005.db2.gz UCOKGURXTRJDTJ-VWLOTQADSA-N 1 1 495.645 3.848 50 10 JHCAMO COc1ccc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)[N@H+]2CCc3ccccc3C2)cc1OC ZINC000016914743 556179008 /nfs/dbraw/zinc/17/90/08/556179008.db2.gz UCOKGURXTRJDTJ-VWLOTQADSA-N 1 1 495.645 3.848 50 10 JHCAMO C[N@H+]1C[C@H](c2ccccc2)[C@@]2(SC(=S)N(Cc3ccco3)C2=O)[C@@]12C(=O)Nc1ccccc12 ZINC000013135633 556366501 /nfs/dbraw/zinc/36/65/01/556366501.db2.gz WNNPRGGVTYMKOL-WVQWTBLQSA-N 1 1 475.595 3.956 50 10 JHCAMO CN1c2ccccc2[C@@]2(C1=O)[N@@H+](C)C[C@H](c1ccco1)[C@@]21SC(=S)N(Cc2ccccc2)C1=O ZINC000035851572 569716352 /nfs/dbraw/zinc/71/63/52/569716352.db2.gz KMMWZRLEGSDVLQ-PBXQCXKZSA-N 1 1 489.622 3.980 50 10 JHCAMO CN1c2ccccc2[C@@]2(C1=O)[N@@H+](C)C[C@H](c1ccccc1)[C@]21SC(=S)N(Cc2ccco2)C1=O ZINC000102776984 569823518 /nfs/dbraw/zinc/82/35/18/569823518.db2.gz MPVNNLAKGHBISK-RFLWCCGPSA-N 1 1 489.622 3.980 50 10 JHCAMO COc1cc2c(cc1OC)[C@@H](c1ccccc1O)[N@H+]([C@H]1CC(=O)N(c3ccccc3)C1=O)CC2 ZINC000253917790 570105431 /nfs/dbraw/zinc/10/54/31/570105431.db2.gz NAMUXVGCWMQULM-HFZDXXHNSA-N 1 1 458.514 3.689 50 10 JHCAMO Cc1nonc1CNC(=O)[C@@H]1C[C@H](Sc2ccc(F)cc2)C[N@@H+]1Cc1cc(Cl)ccc1O ZINC000015000785 555845496 /nfs/dbraw/zinc/84/54/96/555845496.db2.gz BZHNPMCLPMGVSL-ICSRJNTNSA-N 1 1 476.961 3.928 50 10 JHCAMO Cc1nonc1CNC(=O)[C@@H]1C[C@H](Sc2ccc(F)cc2)C[N@H+]1Cc1cc(Cl)ccc1O ZINC000015000785 555845499 /nfs/dbraw/zinc/84/54/99/555845499.db2.gz BZHNPMCLPMGVSL-ICSRJNTNSA-N 1 1 476.961 3.928 50 10 JHCAMO CN(C)c1ccc([C@H](CNC(=O)c2ccccc2[N+](=O)[O-])[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000022665317 555941413 /nfs/dbraw/zinc/94/14/13/555941413.db2.gz SYYRKMQILGSYIK-SANMLTNESA-N 1 1 473.577 3.954 50 10 JHCAMO COc1cccc(OCC(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCN(c3ccccc3)CC2)c1 ZINC000016914073 556177826 /nfs/dbraw/zinc/17/78/26/556177826.db2.gz ZGSQYONSXZGDEV-MUUNZHRXSA-N 1 1 488.632 3.820 50 10 JHCAMO CN(C)c1ccc([C@H](CNS(=O)(=O)c2ccc(F)cc2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000016914782 556179301 /nfs/dbraw/zinc/17/93/01/556179301.db2.gz LXFIAYFMZDFTSY-VWLOTQADSA-N 1 1 453.583 3.970 50 10 JHCAMO CN(C)c1ccc([C@H](CNS(=O)(=O)c2ccc(F)cc2)[N@H+]2CCc3ccccc3C2)cc1 ZINC000016914782 556179304 /nfs/dbraw/zinc/17/93/04/556179304.db2.gz LXFIAYFMZDFTSY-VWLOTQADSA-N 1 1 453.583 3.970 50 10 JHCAMO CN1c2ccccc2[C@@]2(C1=O)[N@@H+](C)C[C@H](c1ccccc1)[C@@]21SC(=S)N(Cc2ccco2)C1=O ZINC000034690312 563114722 /nfs/dbraw/zinc/11/47/22/563114722.db2.gz MPVNNLAKGHBISK-BQQUOAEZSA-N 1 1 489.622 3.980 50 10 JHCAMO CC(NCCC[NH+]1CCOCC1)=C1C(=O)N(c2nc3ccccc3s2)N=C1c1ccccc1 ZINC000100095561 569752854 /nfs/dbraw/zinc/75/28/54/569752854.db2.gz ZVIJYAGMGDVWHU-PYCFMQQDSA-N 1 1 461.591 3.633 50 10 JHCAMO CCOC(=O)[C@H]1CCC[N@H+](C2CCN(c3cccc(NS(=O)(=O)c4ccc(F)cc4)c3)CC2)C1 ZINC000014984396 521297623 /nfs/dbraw/zinc/29/76/23/521297623.db2.gz KMUSZBRHQINVQP-IBGZPJMESA-N 1 1 489.613 3.870 50 10 JHCAMO CCOC(=O)c1c(C[NH+]2CCCCC2)n(C)c2cc(Br)c([O-])c(C[NH+](C)C)c21 ZINC000006530810 554549205 /nfs/dbraw/zinc/54/92/05/554549205.db2.gz SNIICYHOLRUPII-UHFFFAOYSA-N 1 1 452.393 3.871 50 10 JHCAMO COc1ccc(C[N@H+](CC(=O)c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)C2CC2)cc1 ZINC000008746879 554650042 /nfs/dbraw/zinc/65/00/42/554650042.db2.gz ARYNKKZKSIVLFZ-UHFFFAOYSA-N 1 1 467.591 3.597 50 10 JHCAMO COc1ccc(C[N@@H+](CC(=O)c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)C2CC2)cc1 ZINC000008746879 554650044 /nfs/dbraw/zinc/65/00/44/554650044.db2.gz ARYNKKZKSIVLFZ-UHFFFAOYSA-N 1 1 467.591 3.597 50 10 JHCAMO Cc1c2ccc(O)c(O)c2oc(=O)c1CC(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000020590328 555837865 /nfs/dbraw/zinc/83/78/65/555837865.db2.gz NOFLQZKKSPYRNK-UHFFFAOYSA-N 1 1 484.552 3.989 50 10 JHCAMO COc1ccc(S(=O)(=O)N2CC[NH+]([C@H](c3ccc(C)cc3)c3ccccc3O)CC2)cc1 ZINC000012976639 556169436 /nfs/dbraw/zinc/16/94/36/556169436.db2.gz SETFUKJYKDNUTO-RUZDIDTESA-N 1 1 452.576 3.805 50 10 JHCAMO CN1c2ccccc2[C@@]2(C1=O)[N@@H+](C)C[C@@H](c1ccccc1)[C@@]21SC(=S)N(Cc2ccco2)C1=O ZINC000034690313 563114694 /nfs/dbraw/zinc/11/46/94/563114694.db2.gz MPVNNLAKGHBISK-XZZVZQAVSA-N 1 1 489.622 3.980 50 10 JHCAMO COCc1ccc(C(=O)N[C@H](CC(C)C)c2nnc3n2CC[N@H+](Cc2ccc(N(C)C)cc2)CC3)o1 ZINC000011912661 555861745 /nfs/dbraw/zinc/86/17/45/555861745.db2.gz OCBJALRYQCGMCB-HSZRJFAPSA-N 1 1 494.640 3.659 50 10 JHCAMO COc1ccc(S(=O)(=O)N2CC[NH+]([C@@H](c3ccc(C)cc3)c3ccccc3O)CC2)cc1 ZINC000012976638 556169362 /nfs/dbraw/zinc/16/93/62/556169362.db2.gz SETFUKJYKDNUTO-VWLOTQADSA-N 1 1 452.576 3.805 50 10 JHCAMO CN(C)c1ccc([C@@H](CNC(=O)COc2ccccc2)[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000016914083 556177878 /nfs/dbraw/zinc/17/78/78/556177878.db2.gz NWHINHYFZGIERS-HHHXNRCGSA-N 1 1 476.596 3.950 50 10 JHCAMO COc1ccc(N2CCN(C(=O)C[N@@H+](Cc3ccc4c(c3)OCO4)C3CCCC3)CC2)cc1 ZINC000027574400 556299580 /nfs/dbraw/zinc/29/95/80/556299580.db2.gz RYVLTNQVFYTDJZ-UHFFFAOYSA-N 1 1 451.567 3.517 50 10 JHCAMO CCN(CC)c1ccc(C[N@@H+]2CCc3nnc([C@@H](C)NC(=O)c4ccccc4C)n3CC2)cc1 ZINC000020450116 520896666 /nfs/dbraw/zinc/89/66/66/520896666.db2.gz DYDIILBWWQPBGC-OAQYLSRUSA-N 1 1 460.626 3.982 50 10 JHCAMO C[N@@H+]1C[C@H](c2ccccn2)[C@@]2(SC(=S)N(Cc3ccccc3)C2=O)[C@@]12C(=O)Nc1ccccc12 ZINC000013146626 555346198 /nfs/dbraw/zinc/34/61/98/555346198.db2.gz UKKCOOAIIPKUHB-BAEUJYSMSA-N 1 1 486.622 3.758 50 10 JHCAMO C[N@H+]1C[C@H](c2ccccn2)[C@@]2(SC(=S)N(Cc3ccccc3)C2=O)[C@@]12C(=O)Nc1ccccc12 ZINC000013146626 555346202 /nfs/dbraw/zinc/34/62/02/555346202.db2.gz UKKCOOAIIPKUHB-BAEUJYSMSA-N 1 1 486.622 3.758 50 10 JHCAMO COc1ccccc1C(=O)Nc1cccc(N2CCC([NH+]3CCN(C(=O)c4ccco4)CC3)CC2)c1 ZINC000015067038 555867084 /nfs/dbraw/zinc/86/70/84/555867084.db2.gz DJRYRTWMDCPBPW-UHFFFAOYSA-N 1 1 488.588 3.967 50 10 JHCAMO CN(C)c1ccc([C@H](CNC(=O)COc2ccc(F)cc2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000022665521 555941813 /nfs/dbraw/zinc/94/18/13/555941813.db2.gz KKJSHMMAKPLTHJ-MHZLTWQESA-N 1 1 476.596 3.950 50 10 JHCAMO CN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccc(F)cc2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000016914778 556179313 /nfs/dbraw/zinc/17/93/13/556179313.db2.gz LXFIAYFMZDFTSY-RUZDIDTESA-N 1 1 453.583 3.970 50 10 JHCAMO CN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccc(F)cc2)[N@H+]2CCc3ccccc3C2)cc1 ZINC000016914778 556179318 /nfs/dbraw/zinc/17/93/18/556179318.db2.gz LXFIAYFMZDFTSY-RUZDIDTESA-N 1 1 453.583 3.970 50 10 JHCAMO C[N@@H+]1C[C@H](c2ccccn2)[C@@]2(SC(=S)N(Cc3ccccc3)C2=O)[C@]12C(=O)Nc1ccccc12 ZINC000035851615 563120811 /nfs/dbraw/zinc/12/08/11/563120811.db2.gz UKKCOOAIIPKUHB-PBXQCXKZSA-N 1 1 486.622 3.758 50 10 JHCAMO C[N@H+]1C[C@H](c2ccccn2)[C@@]2(SC(=S)N(Cc3ccccc3)C2=O)[C@]12C(=O)Nc1ccccc12 ZINC000035851615 563120812 /nfs/dbraw/zinc/12/08/12/563120812.db2.gz UKKCOOAIIPKUHB-PBXQCXKZSA-N 1 1 486.622 3.758 50 10 JHCAMO COc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000036683787 569779836 /nfs/dbraw/zinc/77/98/36/569779836.db2.gz XGMJCAGQZBRCDJ-SANMLTNESA-N 1 1 472.589 3.616 50 10 JHCAMO COc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)[N@H+]2CCc3ccccc3C2)cc1 ZINC000036683787 569779837 /nfs/dbraw/zinc/77/98/37/569779837.db2.gz XGMJCAGQZBRCDJ-SANMLTNESA-N 1 1 472.589 3.616 50 10 JHCAMO C[C@H](NC(=O)CCc1ccccc1)c1nnc2n1CC[N@H+](C/C=C/c1ccc(N(C)C)cc1)CC2 ZINC000012247697 524938929 /nfs/dbraw/zinc/93/89/29/524938929.db2.gz BXIUNBDRKXJLGV-FNNXTJRKSA-N 1 1 472.637 3.726 50 10 JHCAMO COc1cccc(C[N@H+]2CCC[C@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)c1O ZINC000020451894 525939957 /nfs/dbraw/zinc/93/99/57/525939957.db2.gz FIJMCURVBAOFEQ-HSZRJFAPSA-N 1 1 451.611 3.737 50 10 JHCAMO CN(C)c1ccc([C@H](CNC(=O)COc2ccccc2F)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000022665512 555941962 /nfs/dbraw/zinc/94/19/62/555941962.db2.gz OVCLZKXVTQHBPW-SANMLTNESA-N 1 1 476.596 3.950 50 10 JHCAMO COc1ccc(NC(=O)c2ccccc2NC(=O)C[N@H+](C)Cc2ccc(N3CCOCC3)cc2)cc1 ZINC000009910388 195021174 /nfs/dbraw/zinc/02/11/74/195021174.db2.gz OCXCZQWAADKTIL-UHFFFAOYSA-N 1 1 488.588 3.855 50 10 JHCAMO COc1ccc(NC(=O)c2ccccc2NC(=O)C[N@@H+](C)Cc2ccc(N3CCOCC3)cc2)cc1 ZINC000009910388 195021177 /nfs/dbraw/zinc/02/11/77/195021177.db2.gz OCXCZQWAADKTIL-UHFFFAOYSA-N 1 1 488.588 3.855 50 10 JHCAMO CCOC(=O)c1ccc(N2C(=N)S/C(=C/c3ccc(N4CC[NH+](C)CC4)c([N+](=O)[O-])c3)C2=O)cc1 ZINC000033417480 521482489 /nfs/dbraw/zinc/48/24/89/521482489.db2.gz DPMURDQHXBKNCK-QGJBXVFPSA-N 1 1 495.561 3.579 50 10 JHCAMO Cc1cc(I)cc([C@H]2Nc3sc4c(c3C(=O)N2)CC[N@@H+](C)C4)c1O ZINC000008837737 554738821 /nfs/dbraw/zinc/73/88/21/554738821.db2.gz AQKJTOBKTAHSBA-OAHLLOKOSA-N 1 1 455.321 3.784 50 10 JHCAMO Cc1cc(I)cc([C@H]2Nc3sc4c(c3C(=O)N2)CC[N@H+](C)C4)c1O ZINC000008837737 554738822 /nfs/dbraw/zinc/73/88/22/554738822.db2.gz AQKJTOBKTAHSBA-OAHLLOKOSA-N 1 1 455.321 3.784 50 10 JHCAMO CC(=O)Nc1cccc(NC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)[N@@H+]2CCc3ccccc3C2)c1 ZINC000036683817 569779870 /nfs/dbraw/zinc/77/98/70/569779870.db2.gz UQPMOAQJAMISLC-MHZLTWQESA-N 1 1 499.615 3.565 50 10 JHCAMO CC(=O)Nc1cccc(NC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)[N@H+]2CCc3ccccc3C2)c1 ZINC000036683817 569779871 /nfs/dbraw/zinc/77/98/71/569779871.db2.gz UQPMOAQJAMISLC-MHZLTWQESA-N 1 1 499.615 3.565 50 10 JHCAMO C[N@H+]1C[C@H](c2ccccc2)[C@]2(SC(=S)N(Cc3ccco3)C2=O)[C@]12C(=O)Nc1ccccc12 ZINC000169690435 569871352 /nfs/dbraw/zinc/87/13/52/569871352.db2.gz WNNPRGGVTYMKOL-BTZRARBUSA-N 1 1 475.595 3.956 50 10 JHCAMO COc1ccc(N2CC[NH+](CCNC(=O)Nc3cn(CC(C)C)c(=O)c4ccccc34)CC2)cc1 ZINC000020941439 195255696 /nfs/dbraw/zinc/25/56/96/195255696.db2.gz XNTSDCKGEVQOFE-UHFFFAOYSA-N 1 1 477.609 3.610 50 10 JHCAMO CCN(CC)c1ccc(C[N@@H+]2CCc3c(C(=O)OC)c(OC4CCCC4)cc(=O)n3CC2)cc1 ZINC000014986509 520894625 /nfs/dbraw/zinc/89/46/25/520894625.db2.gz RQTCSUZQBVVQTD-UHFFFAOYSA-N 1 1 467.610 3.861 50 10 JHCAMO COC(=O)Cc1c(C)c2cc(C[NH2+]C3CC[NH+](Cc4ccccc4)CC3)c([O-])c(C)c2oc1=O ZINC000057156125 569594592 /nfs/dbraw/zinc/59/45/92/569594592.db2.gz DGNSGXHJABMKHV-UHFFFAOYSA-N 1 1 464.562 3.585 50 10 JHCAMO Cc1ccc2c(c1)[C@]1(C(=O)N2C)[N@@H+](C)C[C@@H](c2ccco2)[C@@]12SC(=S)N(Cc1ccco1)C2=O ZINC000035855633 569716958 /nfs/dbraw/zinc/71/69/58/569716958.db2.gz DZPGGQKWPDGVDA-MUEKUWCCSA-N 1 1 493.610 3.881 50 10 JHCAMO COc1ccc(N2CCN(C(=O)C[N@H+]3CC=C(c4cnn(-c5ccc(C)cc5)c4)CC3)CC2)cc1 ZINC000035403784 524410820 /nfs/dbraw/zinc/41/08/20/524410820.db2.gz OXZIKOKELOFFBG-UHFFFAOYSA-N 1 1 471.605 3.627 50 10 JHCAMO COc1ccc(N2CCN(C(=O)C[N@@H+]3CC=C(c4cnn(-c5ccc(C)cc5)c4)CC3)CC2)cc1 ZINC000035403784 524410830 /nfs/dbraw/zinc/41/08/30/524410830.db2.gz OXZIKOKELOFFBG-UHFFFAOYSA-N 1 1 471.605 3.627 50 10 JHCAMO