smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1ccc(/C=C2\SC(=S)N(CC(=O)NCCC[NH+]3CCOCC3)C2=O)cc1 ZINC000011582440 556342372 /nfs/dbraw/zinc/34/23/72/556342372.db2.gz YGEFCJYZYWCKQL-JXAWBTAJSA-N 1 1 449.598 2.125 50 10 IECAMO COc1cccc(C[N@@H+]2CCc3nnc([C@H](C)NC(=O)c4ccoc4C)n3CC2)c1O ZINC000011995588 556383751 /nfs/dbraw/zinc/38/37/51/556383751.db2.gz QIDPUSGLKFZPLU-AWEZNQCLSA-N 1 1 425.489 2.443 50 10 IECAMO COc1ccc(N2CCN(C(=O)COc3coc(C[NH+]4CCCCC4)cc3=O)CC2)cc1 ZINC000044920000 557540885 /nfs/dbraw/zinc/54/08/85/557540885.db2.gz PYVGCTJATLODFD-UHFFFAOYSA-N 1 1 441.528 2.362 50 10 IECAMO Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C(C)C)C3=O)c(N3CC[NH+](C)CC3)nc12 ZINC000001464559 568820046 /nfs/dbraw/zinc/82/00/46/568820046.db2.gz KXNXKRDNENTLGM-FOWTUZBSSA-N 1 1 443.598 2.364 50 10 IECAMO Cc1ccc(/C=C2/SC(=S)N(CCC(=O)NCCC[NH+]3CCOCC3)C2=O)cc1 ZINC000019792026 193920236 /nfs/dbraw/zinc/92/02/36/193920236.db2.gz SIZJULJEALQRLA-OBGWFSINSA-N 1 1 433.599 2.425 50 10 IECAMO Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C(C)C)C3=O)c(N3CC[NH+](C)CC3)nc12 ZINC000001464560 132245734 /nfs/dbraw/zinc/24/57/34/132245734.db2.gz KXNXKRDNENTLGM-VBKFSLOCSA-N 1 1 443.598 2.364 50 10 IECAMO CC[C@@H](C)N1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](C)CC2)SC1=S ZINC000002280323 132251025 /nfs/dbraw/zinc/25/10/25/132251025.db2.gz TWWWQUIRLAUPKB-UMWKZLPKSA-N 1 1 443.598 2.446 50 10 IECAMO COCCC(=O)N[C@H](C)c1nnc2n1CC[N@H+](C/C=C/c1ccc(N(C)C)cc1)CC2 ZINC000011790925 556355752 /nfs/dbraw/zinc/35/57/52/556355752.db2.gz MKJJXHDMQORVQG-DUMMIQTOSA-N 1 1 426.565 2.129 50 10 IECAMO COc1ccc(C[N@@H+]2CCc3nnc(CNC(=O)Cc4cccc(F)c4)n3CC2)c(O)c1 ZINC000014992086 556475457 /nfs/dbraw/zinc/47/54/57/556475457.db2.gz RHSCQDCVBLCBAH-UHFFFAOYSA-N 1 1 439.491 2.049 50 10 IECAMO CCN(CC)c1ccc(C[N@@H+]2CCc3nnc([C@H](NS(C)(=O)=O)C(C)C)n3CC2)cc1 ZINC000015006865 556481907 /nfs/dbraw/zinc/48/19/07/556481907.db2.gz LTAZHSIFGCKMMG-OAQYLSRUSA-N 1 1 448.637 2.429 50 10 IECAMO C[NH+]1CCN(NC(=O)CN2C(=O)/C(=C/c3c(Cl)cccc3Cl)SC2=S)CC1 ZINC000000975591 562919891 /nfs/dbraw/zinc/91/98/91/562919891.db2.gz IDQOMBUNOSBFKM-ZROIWOOFSA-N 1 1 445.397 2.473 50 10 IECAMO COCCC(=O)N[C@@H](C)c1nnc2n1CC[N@H+](Cc1ccc(N3CCCC3)cc1)CC2 ZINC000011912997 556375936 /nfs/dbraw/zinc/37/59/36/556375936.db2.gz PKCOZYASWUNTKN-SFHVURJKSA-N 1 1 426.565 2.150 50 10 IECAMO COc1ccc2ccc(O)c(C[NH+]3CCN(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)CC3)c2c1 ZINC000029168179 556469264 /nfs/dbraw/zinc/46/92/64/556469264.db2.gz YPOAWNMIDUFORL-IRXDYDNUSA-N 1 1 449.573 2.026 50 10 IECAMO CC[C@H](C)N1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](C)CC2)SC1=S ZINC000002280325 132250992 /nfs/dbraw/zinc/25/09/92/132250992.db2.gz TWWWQUIRLAUPKB-DSDLTIFZSA-N 1 1 443.598 2.446 50 10 IECAMO CCCN1C(=O)/C(=C\c2c(=O)n3cc(C)ccc3nc2N2CC[NH+](C)CC2)SC1=S ZINC000034792339 555916641 /nfs/dbraw/zinc/91/66/41/555916641.db2.gz KURWVKFBWRDCKJ-FOWTUZBSSA-N 1 1 443.598 2.366 50 10 IECAMO CN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCC[NH+]2CCOCC2)cc1 ZINC000020103069 556980675 /nfs/dbraw/zinc/98/06/75/556980675.db2.gz DRYCIULIVDEOQZ-NMWGTECJSA-N 1 1 436.556 2.362 50 10 IECAMO CCCCN1C(=O)[N-]C(=O)C(=CNC[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)C1=O ZINC000103089602 557417183 /nfs/dbraw/zinc/41/71/83/557417183.db2.gz DUZRJVRGWPLIEY-YVGNARHYSA-N 1 1 444.488 2.145 50 10 IECAMO COc1ccc(N2CC[NH+](CCNC(=O)c3ccc(OC)c(OC)c3OC)CC2)cc1 ZINC000056997199 569428787 /nfs/dbraw/zinc/42/87/87/569428787.db2.gz PENJTLJCZQJHHF-UHFFFAOYSA-N 1 1 429.517 2.273 50 10 IECAMO COc1ccc(C(=O)NCCc2nnc3n2CC[N@H+](Cc2ccc(N(C)C)cc2)CC3)cc1 ZINC000015003617 556480938 /nfs/dbraw/zinc/48/09/38/556480938.db2.gz XZQZYYIQBYVVDS-UHFFFAOYSA-N 1 1 448.571 2.384 50 10 IECAMO COc1ccc(O)c(C[N@@H+]2CCc3nnc([C@H](C)NC(=O)c4ccoc4C)n3CC2)c1 ZINC000299769580 568756562 /nfs/dbraw/zinc/75/65/62/568756562.db2.gz QOVHRZZPRAIJNR-AWEZNQCLSA-N 1 1 425.489 2.443 50 10 IECAMO COc1ccc(N2CC[NH+](CCNC(=O)Nc3cn(C)c(=O)c4ccccc34)CC2)cc1 ZINC000015680498 568806210 /nfs/dbraw/zinc/80/62/10/568806210.db2.gz RYOGQTAZYCFXMG-UHFFFAOYSA-N 1 1 435.528 2.491 50 10 IECAMO CCCCN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CC[NH+](C)CC2)SC1=S ZINC000027016700 568937910 /nfs/dbraw/zinc/93/79/10/568937910.db2.gz AXPDACFYRIGESK-JQIJEIRASA-N 1 1 443.598 2.448 50 10 IECAMO COc1ccc(C2=NN(c3ccc(OC)cc3)C(=O)/C2=C(/C)NN2CC[NH+](C)CC2)cc1 ZINC000012651855 523878107 /nfs/dbraw/zinc/87/81/07/523878107.db2.gz GKXNSKKMKMDCGN-XLNRJJMWSA-N 1 1 435.528 2.481 50 10 IECAMO CCN(CC)c1ccc(C[N@@H+]2CCc3nnc(CCNC(=O)[C@@H]4CCCO4)n3CC2)cc1 ZINC000020453236 520896567 /nfs/dbraw/zinc/89/65/67/520896567.db2.gz TXGFTGVWOUKYKZ-NRFANRHFSA-N 1 1 440.592 2.020 50 10 IECAMO COc1ccc2ccc(O)c(C[NH+]3CCN(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)CC3)c2c1 ZINC000029168183 556469135 /nfs/dbraw/zinc/46/91/35/556469135.db2.gz YPOAWNMIDUFORL-IAGOWNOFSA-N 1 1 449.573 2.026 50 10 IECAMO CCOc1cccc(C[N@@H+]2CCc3nnc(CCNC(=O)c4ccco4)n3CC2)c1O ZINC000014995144 556477290 /nfs/dbraw/zinc/47/72/90/556477290.db2.gz KIQPNLWTNULCOX-UHFFFAOYSA-N 1 1 425.489 2.006 50 10 IECAMO COc1ccc(CN2C(=O)NC(=O)C(=CNC3CC[NH+](Cc4ccccc4)CC3)C2=O)cc1 ZINC000019997132 556957468 /nfs/dbraw/zinc/95/74/68/556957468.db2.gz PRXYQVNCIDQJBQ-JCMHNJIXSA-N 1 1 448.523 2.412 50 10 IECAMO COc1ccc(/C=C2\SC(=S)N(CCC(=O)NCCC[NH+]3CCOCC3)C2=O)cc1 ZINC000008757395 562963914 /nfs/dbraw/zinc/96/39/14/562963914.db2.gz KXSNVVSYKOZLSU-SDXDJHTJSA-N 1 1 449.598 2.125 50 10 IECAMO CC(C)N1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CC[NH+](C)CC2)SC1=S ZINC000027016705 568938003 /nfs/dbraw/zinc/93/80/03/568938003.db2.gz SQVMQQFSYKLDLD-NTCAYCPXSA-N 1 1 429.571 2.056 50 10 IECAMO CCN(CC)c1ccc(C[N@@H+]2CCc3nnc(CCNC(=O)[C@H]4CCCO4)n3CC2)cc1 ZINC000020453238 520896406 /nfs/dbraw/zinc/89/64/06/520896406.db2.gz TXGFTGVWOUKYKZ-OAQYLSRUSA-N 1 1 440.592 2.020 50 10 IECAMO CC(C)CN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](C)CC2)SC1=S ZINC000001464582 535064486 /nfs/dbraw/zinc/06/44/86/535064486.db2.gz CCUDJDDXJYBREZ-VBKFSLOCSA-N 1 1 443.598 2.304 50 10 IECAMO Cc1ccc(/C=C2\SC(=S)N(CCC(=O)NCCC[NH+]3CCOCC3)C2=O)cc1 ZINC000013426541 556505953 /nfs/dbraw/zinc/50/59/53/556505953.db2.gz SIZJULJEALQRLA-SDXDJHTJSA-N 1 1 433.599 2.425 50 10 IECAMO O=C1NC(=S)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNCC[NH+]1CCCCC1 ZINC000019996310 556957212 /nfs/dbraw/zinc/95/72/12/556957212.db2.gz ARDOZALLMUVWMM-NTCAYCPXSA-N 1 1 426.464 2.413 50 10 IECAMO CCCN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CC[NH+](C)CC2)SC1=S ZINC000026458630 557241508 /nfs/dbraw/zinc/24/15/08/557241508.db2.gz ALUUFKYDFTZRNA-FYWRMAATSA-N 1 1 429.571 2.058 50 10 IECAMO CN(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCCC[NH+]2CCOCC2)cc1 ZINC000027017449 568937889 /nfs/dbraw/zinc/93/78/89/568937889.db2.gz DRYCIULIVDEOQZ-FCDQGJHFSA-N 1 1 436.556 2.362 50 10 IECAMO CCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CC[NH+](C)CC2)SC1=S ZINC000002347238 132252701 /nfs/dbraw/zinc/25/27/01/132252701.db2.gz VNJCHQXHMQRRCA-SSZFMOIBSA-N 1 1 443.598 2.366 50 10 IECAMO CCOc1cccc(C[N@@H+]2CCc3nnc([C@H](C)NC(=O)C4CCOCC4)n3CC2)c1O ZINC000020453234 521344895 /nfs/dbraw/zinc/34/48/95/521344895.db2.gz JOWCUKFEILWGAT-INIZCTEOSA-N 1 1 443.548 2.045 50 10 IECAMO COc1ccc(N2CCN(C(=O)C[N@H+](C)Cc3ccccc3N3CCOCC3)CC2)cc1 ZINC000010056884 536680459 /nfs/dbraw/zinc/68/04/59/536680459.db2.gz RWWNNKLKGARJQM-UHFFFAOYSA-N 1 1 438.572 2.312 50 10 IECAMO COc1ccc(N2CCN(C(=O)C[N@@H+](C)Cc3ccccc3N3CCOCC3)CC2)cc1 ZINC000010056884 536680465 /nfs/dbraw/zinc/68/04/65/536680465.db2.gz RWWNNKLKGARJQM-UHFFFAOYSA-N 1 1 438.572 2.312 50 10 IECAMO COc1ccc2ccc(O)c(C[NH+]3CCN(S(=O)(=O)N4C[C@@H](C)O[C@@H](C)C4)CC3)c2c1 ZINC000029168174 556469190 /nfs/dbraw/zinc/46/91/90/556469190.db2.gz YPOAWNMIDUFORL-CALCHBBNSA-N 1 1 449.573 2.026 50 10 IECAMO COc1ccc(CN2C(=O)NC(=O)C(=CNC3CC[NH+](Cc4ccccc4)CC3)C2=O)cc1 ZINC000100778186 556669417 /nfs/dbraw/zinc/66/94/17/556669417.db2.gz PRXYQVNCIDQJBQ-PXLXIMEGSA-N 1 1 448.523 2.412 50 10 IECAMO CCCNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000022999015 556841520 /nfs/dbraw/zinc/84/15/20/556841520.db2.gz ZLCNVDYHWQLWBY-HSZRJFAPSA-N 1 1 437.588 2.258 50 10 IECAMO O=C(CCN1C(=O)/C(=C\c2cccs2)SC1=S)NCCC[NH+]1CCOCC1 ZINC000019791457 556915323 /nfs/dbraw/zinc/91/53/23/556915323.db2.gz VFPJBFNNTZWHNA-FYWRMAATSA-N 1 1 425.601 2.178 50 10 IECAMO O=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)NCCC[NH+]1CCOCC1 ZINC000019893349 556940034 /nfs/dbraw/zinc/94/00/34/556940034.db2.gz VFPJBFNNTZWHNA-SQFISAMPSA-N 1 1 425.601 2.178 50 10 IECAMO O=C1NC(=O)N(CCc2ccccc2)C(=O)C1=CNC1CC[NH+](Cc2ccccc2)CC1 ZINC000020023875 556966136 /nfs/dbraw/zinc/96/61/36/556966136.db2.gz LAQHVCGTQPCSKM-OQKWZONESA-N 1 1 432.524 2.446 50 10 IECAMO CCCCN1C(=O)[N-]C(=O)C(=CNC[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)C1=O ZINC000103089606 557417330 /nfs/dbraw/zinc/41/73/30/557417330.db2.gz DUZRJVRGWPLIEY-IPJDOKCGSA-N 1 1 444.488 2.145 50 10 IECAMO CCOC(=O)CCc1c(C)c2cc(C[NH2+]CCCN3CCOCC3)c(O)c(C)c2oc1=O ZINC000009304250 569521184 /nfs/dbraw/zinc/52/11/84/569521184.db2.gz MGYRYYYQQNCLLY-UHFFFAOYSA-N 1 1 446.544 2.423 50 10 IECAMO CCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CC[NH+](C)CC2)SC1=S ZINC000002199481 132248652 /nfs/dbraw/zinc/24/86/52/132248652.db2.gz KURWVKFBWRDCKJ-VBKFSLOCSA-N 1 1 443.598 2.366 50 10 IECAMO CCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](C)CC2)SC1=S ZINC000002388426 535262461 /nfs/dbraw/zinc/26/24/61/535262461.db2.gz AXPDACFYRIGESK-PEZBUJJGSA-N 1 1 443.598 2.448 50 10 IECAMO COc1ccc(/C=C2/SC(=S)N(CCC(=O)NCCC[NH+]3CCOCC3)C2=O)cc1 ZINC000013774556 556306940 /nfs/dbraw/zinc/30/69/40/556306940.db2.gz KXSNVVSYKOZLSU-OBGWFSINSA-N 1 1 449.598 2.125 50 10 IECAMO COc1cccc(C[N@@H+]2CCc3nnc([C@@H](C)NC(=O)c4ccoc4C)n3CC2)c1O ZINC000011995587 556383782 /nfs/dbraw/zinc/38/37/82/556383782.db2.gz QIDPUSGLKFZPLU-CQSZACIVSA-N 1 1 425.489 2.443 50 10 IECAMO C[NH+]1CCN(C(=O)CN2C(=O)/C(=C/c3cccc(Br)c3)SC2=S)CC1 ZINC000019791699 556915146 /nfs/dbraw/zinc/91/51/46/556915146.db2.gz RTCRTXHBOPWYJL-UVTDQMKNSA-N 1 1 440.388 2.424 50 10 IECAMO Cc1cc(C(=O)C[NH+]2CCCC2)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000009868163 569572253 /nfs/dbraw/zinc/57/22/53/569572253.db2.gz PLTXSKKXKBEORW-UHFFFAOYSA-N 1 1 431.558 2.394 50 10 IECAMO Cc1ccc2nc(N3CC[NH+](C)CC3)c(/C=C3\SC(=S)N(C(C)C)C3=O)c(=O)n2c1 ZINC000002366664 132253012 /nfs/dbraw/zinc/25/30/12/132253012.db2.gz WSBOWKVBMXMIDY-WJDWOHSUSA-N 1 1 443.598 2.364 50 10 IECAMO C[N@H+](CC(=O)NN1C(=O)NC2(CCCCC2)C1=O)Cc1ccc(N2CCCCC2)cc1 ZINC000012596475 522492177 /nfs/dbraw/zinc/49/21/77/522492177.db2.gz SRMNNFPJYBONPS-UHFFFAOYSA-N 1 1 427.549 2.395 50 10 IECAMO C[N@@H+](CC(=O)NN1C(=O)NC2(CCCCC2)C1=O)Cc1ccc(N2CCCCC2)cc1 ZINC000012596475 522492182 /nfs/dbraw/zinc/49/21/82/522492182.db2.gz SRMNNFPJYBONPS-UHFFFAOYSA-N 1 1 427.549 2.395 50 10 IECAMO O=C(CCN1C(=O)/C(=C/c2ccccc2F)SC1=S)NCCC[NH+]1CCOCC1 ZINC000008765634 556212336 /nfs/dbraw/zinc/21/23/36/556212336.db2.gz JXTUGRUBLYQQIT-VKAVYKQESA-N 1 1 437.562 2.256 50 10 IECAMO CCCNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000022999017 556841498 /nfs/dbraw/zinc/84/14/98/556841498.db2.gz ZLCNVDYHWQLWBY-QHCPKHFHSA-N 1 1 437.588 2.258 50 10 IECAMO COc1ccc(O)c(C[N@@H+]2CCc3nnc([C@@H](C)NC(=O)c4ccoc4C)n3CC2)c1 ZINC000299769582 568756664 /nfs/dbraw/zinc/75/66/64/568756664.db2.gz QOVHRZZPRAIJNR-CQSZACIVSA-N 1 1 425.489 2.443 50 10 IECAMO CN(C)c1ccc(/C=C/C[N@@H+]2CCc3nnc(CCNC(=O)c4ccco4)n3CC2)cc1 ZINC000012152447 522127351 /nfs/dbraw/zinc/12/73/51/522127351.db2.gz HIXSFNWXPDMNRW-HWKANZROSA-N 1 1 434.544 2.481 50 10 IECAMO COCc1ccc(C(=O)NCc2nnc3n2CC[N@H+](Cc2ccc(N(C)C)cc2)CC3)o1 ZINC000014881550 556453731 /nfs/dbraw/zinc/45/37/31/556453731.db2.gz PSHWXEDMFMQWSB-UHFFFAOYSA-N 1 1 438.532 2.072 50 10 IECAMO COc1ccc(/C=C2\SC(=S)N(CCC(=O)N3CC[NH+](C)CC3)C2=O)cc1OC ZINC000019799264 556916908 /nfs/dbraw/zinc/91/69/08/556916908.db2.gz VDFVLFFQJIERMS-LGMDPLHJSA-N 1 1 435.571 2.069 50 10 IECAMO CN(C)c1ccc(C[N@@H+]2CCc3nnc(CNC(=O)Cc4cccc(F)c4)n3CC2)cc1 ZINC000020783427 522184959 /nfs/dbraw/zinc/18/49/59/522184959.db2.gz QVJBOXWGXOTBCI-UHFFFAOYSA-N 1 1 436.535 2.400 50 10 IECAMO COCCC(=O)N[C@H](C)c1nnc2n1CC[N@H+](Cc1ccc(N3CCCC3)cc1)CC2 ZINC000011912998 556375926 /nfs/dbraw/zinc/37/59/26/556375926.db2.gz PKCOZYASWUNTKN-GOSISDBHSA-N 1 1 426.565 2.150 50 10 IECAMO CCN(CC)c1ccc(C[N@@H+]2CCc3nnc([C@@H](NS(C)(=O)=O)C(C)C)n3CC2)cc1 ZINC000015006863 556481894 /nfs/dbraw/zinc/48/18/94/556481894.db2.gz LTAZHSIFGCKMMG-NRFANRHFSA-N 1 1 448.637 2.429 50 10 IECAMO COc1cccc(C[N@@H+]2CCc3nnc(CNC(=O)Cc4cccc(F)c4)n3CC2)c1O ZINC000019300750 556735150 /nfs/dbraw/zinc/73/51/50/556735150.db2.gz GTEYAWLPQDRRQJ-UHFFFAOYSA-N 1 1 439.491 2.049 50 10 IECAMO CC(C)CN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CC[NH+](C)CC2)SC1=S ZINC000027016710 568937876 /nfs/dbraw/zinc/93/78/76/568937876.db2.gz CCUDJDDXJYBREZ-FOWTUZBSSA-N 1 1 443.598 2.304 50 10 IECAMO CCOc1cccc(C[N@@H+]2CCc3nnc([C@@H](C)NC(=O)C4CCOCC4)n3CC2)c1O ZINC000020453232 521345878 /nfs/dbraw/zinc/34/58/78/521345878.db2.gz JOWCUKFEILWGAT-MRXNPFEDSA-N 1 1 443.548 2.045 50 10 IECAMO CN(C)c1ccc(C[N@@H+]2CCc3nc(N4CCN(c5ncccn5)CC4)ncc3C2)cc1 ZINC000021039891 522185640 /nfs/dbraw/zinc/18/56/40/522185640.db2.gz UCYWQZDUHIPJAZ-UHFFFAOYSA-N 1 1 430.560 2.218 50 10 IECAMO CN(C)c1ccc(C[N@H+]2CCc3nc(N4CCN(c5ncccn5)CC4)ncc3C2)cc1 ZINC000021039891 522185646 /nfs/dbraw/zinc/18/56/46/522185646.db2.gz UCYWQZDUHIPJAZ-UHFFFAOYSA-N 1 1 430.560 2.218 50 10 IECAMO CC(C)N1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](C)CC2)SC1=S ZINC000001464580 535125815 /nfs/dbraw/zinc/12/58/15/535125815.db2.gz SQVMQQFSYKLDLD-QINSGFPZSA-N 1 1 429.571 2.056 50 10 IECAMO CCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](C)CC2)SC1=S ZINC000001157861 555659911 /nfs/dbraw/zinc/65/99/11/555659911.db2.gz ALUUFKYDFTZRNA-SQFISAMPSA-N 1 1 429.571 2.058 50 10 IECAMO COc1ccc(/C=C2\SC(=S)N(CCCC(=O)N3CC[NH+](C)CC3)C2=O)cc1OC ZINC000019973424 563023345 /nfs/dbraw/zinc/02/33/45/563023345.db2.gz GABIORDAWSKKJY-JXAWBTAJSA-N 1 1 449.598 2.459 50 10 IECAMO C[NH+]1CCN(C(=O)CCCN2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)CC1 ZINC000019939327 568613112 /nfs/dbraw/zinc/61/31/12/568613112.db2.gz BFZBBTIVMLQMFG-ATVHPVEESA-N 1 1 433.555 2.171 50 10 IECAMO COc1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)CC2)cc1 ZINC000009720478 132327506 /nfs/dbraw/zinc/32/75/06/132327506.db2.gz PIFMGOOTOQFMBZ-UHFFFAOYSA-N 1 1 439.516 2.318 50 10 IECAMO COCCC(=O)N[C@@H](C)c1nnc2n1CC[N@H+](C/C=C/c1ccc(N(C)C)cc1)CC2 ZINC000011790924 556355764 /nfs/dbraw/zinc/35/57/64/556355764.db2.gz MKJJXHDMQORVQG-QWNKOJSDSA-N 1 1 426.565 2.129 50 10 IECAMO