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@@H](C)N1C(=O)/C(=C/c2c(NCCC[NH+]3CCOCC3)nc3ccccn3c2=O)SC1=S ZINC000016735672 522106524 /nfs/dbraw/zinc/10/65/24/522106524.db2.gz POWCQYYTESIFGI-BJYOTHFNSA-N 1 1 487.651 2.828 50 10 JFCAMO CC[NH+](CC)CCOC(=O)c1ccc(NC=C2C(=O)NC(=O)N(CCc3ccccc3)C2=O)cc1 ZINC000008856512 554752462 /nfs/dbraw/zinc/75/24/62/554752462.db2.gz FNSMHQKIZBSHDH-PYCFMQQDSA-N 1 1 478.549 2.802 50 10 JFCAMO CCN(CC)C(=O)C(=O)N[C@@H](C)[C@H](c1cccs1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000020289272 555760275 /nfs/dbraw/zinc/76/02/75/555760275.db2.gz OXVJYAJGAKUZMJ-PGRDOPGGSA-N 1 1 458.628 2.993 50 10 JFCAMO C[NH+]1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccc(F)cc3)C2=O)CC1 ZINC000008858005 554754600 /nfs/dbraw/zinc/75/46/00/554754600.db2.gz MIDYEDPNWJZGGM-RGEXLXHISA-N 1 1 495.605 2.987 50 10 JFCAMO COc1ccc(N2CCN(C3=[NH+][C@@H](c4ccccc4OC)n4c(=O)cc(C)nc4N3)CC2)cc1 ZINC000008990126 554851783 /nfs/dbraw/zinc/85/17/83/554851783.db2.gz XAGGHNKYQRBHIF-HSZRJFAPSA-N 1 1 460.538 2.720 50 10 JFCAMO C[NH+]1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccccc3)C2=O)CC1 ZINC000009327366 555097508 /nfs/dbraw/zinc/09/75/08/555097508.db2.gz ADBITXWTNSPMOT-CYVLTUHYSA-N 1 1 477.615 2.848 50 10 JFCAMO CC[NH+](CC)CCOC(=O)c1ccc(NC=C2C(=O)NC(=O)N(CCc3ccccc3)C2=O)cc1 ZINC000009348147 555114309 /nfs/dbraw/zinc/11/43/09/555114309.db2.gz FNSMHQKIZBSHDH-RELWKKBWSA-N 1 1 478.549 2.802 50 10 JFCAMO Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C(C)C)C3=O)c(NCCC[NH+]3CCOCC3)nc12 ZINC000020065866 555625683 /nfs/dbraw/zinc/62/56/83/555625683.db2.gz DXXMZOPYSLWQPG-JXAWBTAJSA-N 1 1 487.651 2.747 50 10 JFCAMO COCc1ccc(C(=O)NCc2nnc3n2CC[N@H+](Cc2ccc(N4CCCC4)cc2)CC3)o1 ZINC000011790795 555826903 /nfs/dbraw/zinc/82/69/03/555826903.db2.gz ZTWFQDGNHHQTLP-UHFFFAOYSA-N 1 1 464.570 2.606 50 10 JFCAMO O=C(c1ccco1)c1coc2ccc([O-])c(CN3CCCN(S(=O)(=O)N4CCCC4)CC3)c12 ZINC000252488874 570081856 /nfs/dbraw/zinc/08/18/56/570081856.db2.gz JAZFQFRYIJXAAM-UHFFFAOYSA-N 1 1 473.551 2.811 50 10 JFCAMO COc1ccc(N2CC[NH+](CCNC(=O)c3cnc(N4CCOCC4)c4ccccc34)CC2)cc1 ZINC000033073041 524422528 /nfs/dbraw/zinc/42/25/28/524422528.db2.gz ICORJCXIRYLSAD-UHFFFAOYSA-N 1 1 475.593 2.632 50 10 JFCAMO Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CC(C)C)C3=O)c(N3CC[NH+](C)CC3)nc12 ZINC000001462105 553975702 /nfs/dbraw/zinc/97/57/02/553975702.db2.gz LZXFJRNGYHBWAP-ATVHPVEESA-N 1 1 457.625 2.612 50 10 JFCAMO CC[C@H](C)N1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CC[NH+](C)CC2)SC1=S ZINC000002358491 554164829 /nfs/dbraw/zinc/16/48/29/554164829.db2.gz LFYYSNOYQFJEKU-ZKMNFCBKSA-N 1 1 457.625 2.754 50 10 JFCAMO CCOc1cccc(C[N@@H+]2CCc3nnc(CNC(=O)c4c(F)cccc4F)n3CC2)c1O ZINC000019837107 555507085 /nfs/dbraw/zinc/50/70/85/555507085.db2.gz NSCYSLWYNXFUCF-UHFFFAOYSA-N 1 1 457.481 2.649 50 10 JFCAMO CCN(CC)C(=O)[C@@H]1CCC[N@@H+](Cc2ccc(C(=O)NCc3ccc4c(c3)CCCN4C)c(=O)[nH]2)C1 ZINC000011912658 555861654 /nfs/dbraw/zinc/86/16/54/555861654.db2.gz MNLVLKRFEWTLTH-JOCHJYFZSA-N 1 1 493.652 2.768 50 10 JFCAMO CCCCN1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2CC[NH+](C)CC2)SC1=S ZINC000027016578 556268896 /nfs/dbraw/zinc/26/88/96/556268896.db2.gz MMHOTJTVYBOXGL-SAPNQHFASA-N 1 1 457.625 2.756 50 10 JFCAMO C[NH+]1CCN(c2nc3ccccn3c(=O)c2/C=C2/SC(=S)N(C3CCCC3)C2=O)CC1 ZINC000102432623 569813002 /nfs/dbraw/zinc/81/30/02/569813002.db2.gz JXORLWYBOLOLRN-SAPNQHFASA-N 1 1 455.609 2.590 50 10 JFCAMO C[NH+]1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(C3CCCCC3)C2=O)CC1 ZINC000001247351 194079567 /nfs/dbraw/zinc/07/95/67/194079567.db2.gz NHFSEIQMDCYEDV-SDXDJHTJSA-N 1 1 469.636 2.980 50 10 JFCAMO COc1cc(Br)cc([C@H]2NC(=[NH2+])Nc3nc4cc5c(cc4n32)OCCCO5)c1O ZINC000012506986 522025579 /nfs/dbraw/zinc/02/55/79/522025579.db2.gz IKKMRCGDFKZEGR-KRWDZBQOSA-N 1 1 460.288 2.771 50 10 JFCAMO COc1ccc(N2C(=O)C(=CNC3CC[NH+](Cc4ccccc4)CC3)C(=O)NC2=S)cc1 ZINC000002287775 554133705 /nfs/dbraw/zinc/13/37/05/554133705.db2.gz JRZLRZUDUDTCOZ-RCCKNPSSSA-N 1 1 450.564 2.581 50 10 JFCAMO CCN(CC)C(=O)C(=O)N[C@H](C)[C@@H](c1cccs1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000020289284 555760226 /nfs/dbraw/zinc/76/02/26/555760226.db2.gz OXVJYAJGAKUZMJ-GCJKJVERSA-N 1 1 458.628 2.993 50 10 JFCAMO COc1ccc(N2CC[NH+]([C@H](c3cccs3)[C@H](C)NC(=O)C(=O)NCc3cccnc3)CC2)cc1 ZINC000020289386 555760585 /nfs/dbraw/zinc/76/05/85/555760585.db2.gz IYTZCNQJFKVAFM-CYFREDJKSA-N 1 1 493.633 2.836 50 10 JFCAMO CN(C)c1ccc(CNC(=O)c2cnn3c2n(C)c2c(c3=O)C[N@H+](Cc3ccccc3)CC2)cc1 ZINC000064836170 569636723 /nfs/dbraw/zinc/63/67/23/569636723.db2.gz RKAGZDPHCNOLBE-UHFFFAOYSA-N 1 1 470.577 2.587 50 10 JFCAMO C[N@@H+]1CCCN(Cc2cc(I)cc(I)c2O)CC1 ZINC000048326356 569845884 /nfs/dbraw/zinc/84/58/84/569845884.db2.gz BJGUBHSHEBPPRL-UHFFFAOYSA-N 1 1 472.108 2.739 50 10 JFCAMO C[N@H+]1CCCN(Cc2cc(I)cc(I)c2O)CC1 ZINC000048326356 569845885 /nfs/dbraw/zinc/84/58/85/569845885.db2.gz BJGUBHSHEBPPRL-UHFFFAOYSA-N 1 1 472.108 2.739 50 10 JFCAMO COc1ccc(C(=O)NCCc2nnc3n2CC[N@H+](Cc2ccc4c(c2)CCCN4C)CC3)cc1 ZINC000299769640 570175638 /nfs/dbraw/zinc/17/56/38/570175638.db2.gz SSNTXLDVMCHXFW-UHFFFAOYSA-N 1 1 474.609 2.700 50 10 JFCAMO CC(C)CCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](C)CC2)SC1=S ZINC000001481304 194125798 /nfs/dbraw/zinc/12/57/98/194125798.db2.gz PPXXZXGFPZVQFM-VKAVYKQESA-N 1 1 457.625 2.694 50 10 JFCAMO CCCOc1ccc(N2C(=O)C[C@@H](NCCC[NH+]3CCN(c4ccc(OC)cc4)CC3)C2=O)cc1 ZINC000009763815 555489399 /nfs/dbraw/zinc/48/93/99/555489399.db2.gz BSOHGMVTARHCHA-RUZDIDTESA-N 1 1 480.609 2.918 50 10 JFCAMO COc1cccc(C[N@@H+]2CCc3nnc([C@H](CC(C)C)NC(=O)c4cccnc4)n3CC2)c1O ZINC000012190245 555937147 /nfs/dbraw/zinc/93/71/47/555937147.db2.gz RFHAFSYRXRUACW-FQEVSTJZSA-N 1 1 464.570 2.963 50 10 JFCAMO CC[NH+]1CCN(Cc2cc(I)cc(I)c2O)CC1 ZINC000023281436 556038041 /nfs/dbraw/zinc/03/80/41/556038041.db2.gz KJYCAGHSTWBMCV-UHFFFAOYSA-N 1 1 472.108 2.739 50 10 JFCAMO COc1ccc(N2CC[NH+](CCNC(=O)c3cc4c(c5ccccc5oc4=O)n3C)CC2)cc1 ZINC000035396877 569687719 /nfs/dbraw/zinc/68/77/19/569687719.db2.gz GVCFGUXVKZKHBH-UHFFFAOYSA-N 1 1 460.534 2.845 50 10 JFCAMO CC[NH+](CC)CCOC(=O)c1ccc(NC=C2C(=O)NC(=O)N(Cc3ccc(OC)cc3)C2=O)cc1 ZINC000001870334 194151213 /nfs/dbraw/zinc/15/12/13/194151213.db2.gz JNAFLWKAFGHILQ-CJLVFECKSA-N 1 1 494.548 2.768 50 10 JFCAMO CC(C)CCN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CC[NH+](C)CC2)SC1=S ZINC000033342556 519652358 /nfs/dbraw/zinc/65/23/58/519652358.db2.gz PPXXZXGFPZVQFM-SAPNQHFASA-N 1 1 457.625 2.694 50 10 JFCAMO COc1ccccc1N1C(=O)C(=CNC2CC[NH+](Cc3ccccc3)CC2)C(=O)NC1=S ZINC000002216339 554098229 /nfs/dbraw/zinc/09/82/29/554098229.db2.gz TZWPQWXNNSTYNL-XDJHFCHBSA-N 1 1 450.564 2.581 50 10 JFCAMO CCCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CC[NH+](C)CC2)SC1=S ZINC000002329874 554151100 /nfs/dbraw/zinc/15/11/00/554151100.db2.gz HMJFKUNRDINWGA-LGMDPLHJSA-N 1 1 457.625 2.756 50 10 JFCAMO COc1cccc(N2C(=O)C(=CNC3CC[NH+](Cc4ccccc4)CC3)C(=O)NC2=S)c1 ZINC000019996380 555577012 /nfs/dbraw/zinc/57/70/12/555577012.db2.gz WVJOCHQGXKIBIS-RCCKNPSSSA-N 1 1 450.564 2.581 50 10 JFCAMO CCN(CC)C(=O)C(=O)N[C@@H](C)[C@@H](c1cccs1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000020289280 555760296 /nfs/dbraw/zinc/76/02/96/555760296.db2.gz OXVJYAJGAKUZMJ-AVRDEDQJSA-N 1 1 458.628 2.993 50 10 JFCAMO COc1ccc(N2CC[NH+]([C@H](c3cccs3)[C@@H](C)NC(=O)C(=O)NCc3ccccn3)CC2)cc1 ZINC000020289365 555760304 /nfs/dbraw/zinc/76/03/04/555760304.db2.gz DROMAFYGSKVGSV-DVECYGJZSA-N 1 1 493.633 2.836 50 10 JFCAMO CCOc1cccc(C[N@@H+]2CCc3nnc([C@@H](NC(=O)c4ccccn4)C(C)C)n3CC2)c1O ZINC000015003017 555848311 /nfs/dbraw/zinc/84/83/11/555848311.db2.gz OTRLYJDHJSHVCN-QFIPXVFZSA-N 1 1 464.570 2.963 50 10 JFCAMO CCN(CC)C(=O)[C@H]1CCC[N@@H+](Cc2ccc(C(=O)NCc3ccc4c(c3)CCCN4C)c(=O)[nH]2)C1 ZINC000011912659 555861757 /nfs/dbraw/zinc/86/17/57/555861757.db2.gz MNLVLKRFEWTLTH-QFIPXVFZSA-N 1 1 493.652 2.768 50 10 JFCAMO CCCN1C(=O)/C(=C\c2c(NCCC[NH+]3CCOCC3)nc3c(C)cccn3c2=O)SC1=S ZINC000026688634 556259585 /nfs/dbraw/zinc/25/95/85/556259585.db2.gz JNNNAKJSALXHHV-OBGWFSINSA-N 1 1 487.651 2.748 50 10 JFCAMO C[NH+]1CCN(c2nc3ccccn3c(=O)c2/C=C2/SC(=S)N(Cc3ccc(F)cc3)C2=O)CC1 ZINC000016247581 523930110 /nfs/dbraw/zinc/93/01/10/523930110.db2.gz MIDYEDPNWJZGGM-XMHGGMMESA-N 1 1 495.605 2.987 50 10 JFCAMO CN1C(=O)C(=Cc2cc([N+](=O)[O-])ccc2N2CC[NH+](C/C=C/c3ccccc3)CC2)C(=O)N(C)C1=O ZINC000009090015 554890906 /nfs/dbraw/zinc/89/09/06/554890906.db2.gz RRRGLPTUPPHSJG-RMKNXTFCSA-N 1 1 489.532 2.864 50 10 JFCAMO O=C(COc1ccccc1)NCCc1nnc2n1CC[N@H+](Cc1ccc(N3CCCC3)cc1)CC2 ZINC000011786299 555819313 /nfs/dbraw/zinc/81/93/13/555819313.db2.gz YHBUMEQQYACSFY-UHFFFAOYSA-N 1 1 474.609 2.674 50 10 JFCAMO C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[N@@H+](C)Cc1ccc(N2CCOCC2)cc1 ZINC000013121338 556337227 /nfs/dbraw/zinc/33/72/27/556337227.db2.gz VTFMEHLXFMZSGQ-HXUWFJFHSA-N 1 1 486.638 2.767 50 10 JFCAMO COc1ccc(C(=O)NCCc2nnc3n2CC[N@H+](Cc2ccc(N4CCCC4)cc2)CC3)cc1 ZINC000012247942 523703368 /nfs/dbraw/zinc/70/33/68/523703368.db2.gz ARDZQBIRGITTDB-UHFFFAOYSA-N 1 1 474.609 2.918 50 10 JFCAMO C[C@H](NC(=O)C1CCOCC1)c1nnc2n1CC[N@H+](Cc1ccc(N3CCCC3)cc1)CC2 ZINC000012248088 524914744 /nfs/dbraw/zinc/91/47/44/524914744.db2.gz NLOVSNWSKXRESJ-IBGZPJMESA-N 1 1 452.603 2.540 50 10 JFCAMO C[C@@H](NC(=O)C1CCOCC1)c1nnc2n1CC[N@H+](Cc1ccc(N3CCCC3)cc1)CC2 ZINC000012248087 525071398 /nfs/dbraw/zinc/07/13/98/525071398.db2.gz NLOVSNWSKXRESJ-LJQANCHMSA-N 1 1 452.603 2.540 50 10 JFCAMO Cc1ccc2nc(N3CC[NH+](C)CC3)c(/C=C3\SC(=S)N(C4CCCC4)C3=O)c(=O)n2c1 ZINC000002329665 554150774 /nfs/dbraw/zinc/15/07/74/554150774.db2.gz YKAFQXKUBMGHMP-AQTBWJFISA-N 1 1 469.636 2.899 50 10 JFCAMO CCOc1ccc(N2C(=O)C(=CNC3CC[NH+](Cc4ccccc4)CC3)C(=O)NC2=S)cc1 ZINC000019995372 555576623 /nfs/dbraw/zinc/57/66/23/555576623.db2.gz KGDTWFPJUMTAGW-CJLVFECKSA-N 1 1 464.591 2.971 50 10 JFCAMO COc1ccc(N2CC[NH+]([C@@H](c3cccs3)[C@H](C)NC(=O)C(=O)NCc3ccccn3)CC2)cc1 ZINC000020289375 555760232 /nfs/dbraw/zinc/76/02/32/555760232.db2.gz DROMAFYGSKVGSV-YADARESESA-N 1 1 493.633 2.836 50 10 JFCAMO COC(=O)c1cc2ccccc2c(C[NH+]2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1O ZINC000016843930 556165893 /nfs/dbraw/zinc/16/58/93/556165893.db2.gz YCLZMSIUHKZJPJ-UHFFFAOYSA-N 1 1 454.548 2.980 50 10 JFCAMO O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NCCC[NH+]1CCOCC1 ZINC000008714004 562954758 /nfs/dbraw/zinc/95/47/58/562954758.db2.gz ISZDMHASIJWNPA-VKAVYKQESA-N 1 1 454.017 2.770 50 10 JFCAMO C[NH+]1CCN(c2nc3ccccn3c(=O)c2/C=C2/SC(=S)N(C3CCCCC3)C2=O)CC1 ZINC000033622601 523929569 /nfs/dbraw/zinc/92/95/69/523929569.db2.gz NHFSEIQMDCYEDV-OBGWFSINSA-N 1 1 469.636 2.980 50 10 JFCAMO CC[C@@H](C)N1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CC[NH+](C)CC2)SC1=S ZINC000002360639 554165582 /nfs/dbraw/zinc/16/55/82/554165582.db2.gz RNTVAJVTYBBFMY-WIZMWCRPSA-N 1 1 457.625 2.754 50 10 JFCAMO Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C4CCCC4)C3=O)c(N3CC[NH+](C)CC3)nc12 ZINC000002372682 554171540 /nfs/dbraw/zinc/17/15/40/554171540.db2.gz YFMVFFBRTAEFEG-JXAWBTAJSA-N 1 1 469.636 2.899 50 10 JFCAMO COc1ccc(N2CC[NH+]([C@@H](c3cccs3)[C@@H](C)NC(=O)C(=O)N3CCCC3)CC2)cc1 ZINC000009611891 555444133 /nfs/dbraw/zinc/44/41/33/555444133.db2.gz CJNZIEWZOVKSCK-XMSQKQJNSA-N 1 1 456.612 2.747 50 10 JFCAMO COc1ccc(N2CC[NH+]([C@H](c3cccs3)[C@@H](C)NC(=O)C(=O)N3CCCC3)CC2)cc1 ZINC000009611889 555444153 /nfs/dbraw/zinc/44/41/53/555444153.db2.gz CJNZIEWZOVKSCK-GCJKJVERSA-N 1 1 456.612 2.747 50 10 JFCAMO COC(=O)c1cc2ccccc2c(C[N@H+]2CCCN(S(=O)(=O)c3c(C)noc3C)CC2)c1O ZINC000017519833 556261727 /nfs/dbraw/zinc/26/17/27/556261727.db2.gz SQMIUQAZRXPTDQ-UHFFFAOYSA-N 1 1 473.551 2.833 50 10 JFCAMO C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[N@@H+](C)Cc1ccc(N2CCOCC2)cc1 ZINC000013121339 556337267 /nfs/dbraw/zinc/33/72/67/556337267.db2.gz VTFMEHLXFMZSGQ-FQEVSTJZSA-N 1 1 486.638 2.767 50 10 JFCAMO CC[C@H](C)N1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2CC[NH+](C)CC2)SC1=S ZINC000033923301 569637738 /nfs/dbraw/zinc/63/77/38/569637738.db2.gz RNTVAJVTYBBFMY-XOAFGZPJSA-N 1 1 457.625 2.754 50 10 JFCAMO COc1ccccc1N1C(=O)[N-]C(=O)C(=CNC[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)C1=O ZINC000104147513 569842075 /nfs/dbraw/zinc/84/20/75/569842075.db2.gz SZNOMHVISQKAQU-GSPCDJLXSA-N 1 1 494.504 2.558 50 10 JFCAMO CCOCCCNc1cc(N2CC[NH+](CCO)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000020857830 195232268 /nfs/dbraw/zinc/23/22/68/195232268.db2.gz HUYVLANPPKLHSG-UHFFFAOYSA-N 1 1 450.539 2.992 50 10 JFCAMO CCCN1C(=O)/C(=C/c2c(NCCC[NH+]3CCOCC3)nc3c(C)cccn3c2=O)SC1=S ZINC000020082449 521697993 /nfs/dbraw/zinc/69/79/93/521697993.db2.gz JNNNAKJSALXHHV-SDXDJHTJSA-N 1 1 487.651 2.748 50 10 JFCAMO CC[C@H](C)N1C(=O)/C(=C/c2c(NCCC[NH+]3CCOCC3)nc3ccccn3c2=O)SC1=S ZINC000016735675 523944951 /nfs/dbraw/zinc/94/49/51/523944951.db2.gz POWCQYYTESIFGI-UKJPIOLTSA-N 1 1 487.651 2.828 50 10 JFCAMO CC[C@H](C)N1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CC[NH+](C)CC2)SC1=S ZINC000002360641 554165621 /nfs/dbraw/zinc/16/56/21/554165621.db2.gz RNTVAJVTYBBFMY-SUCHYCSPSA-N 1 1 457.625 2.754 50 10 JFCAMO COc1ccc(N2CC[NH+]([C@@H](c3cccs3)[C@H](C)NC(=O)C(=O)NCc3cccnc3)CC2)cc1 ZINC000020289389 555760661 /nfs/dbraw/zinc/76/06/61/555760661.db2.gz IYTZCNQJFKVAFM-YADARESESA-N 1 1 493.633 2.836 50 10 JFCAMO CCOc1cccc(C[N@@H+]2CCc3nnc([C@@H](C)NC(=O)COc4ccccc4)n3CC2)c1O ZINC000020598483 555840564 /nfs/dbraw/zinc/84/05/64/555840564.db2.gz XPHGGMAWIPWHEI-GOSISDBHSA-N 1 1 465.554 2.697 50 10 JFCAMO CCN(CC)c1ccc(C[N@@H+]2CCc3nnc(CNC(=O)c4ccc(COC)o4)n3CC2)cc1 ZINC000023339436 556047711 /nfs/dbraw/zinc/04/77/11/556047711.db2.gz HARKBTOAAMKZAF-UHFFFAOYSA-N 1 1 466.586 2.852 50 10 JFCAMO C[NH+]1CCC([NH2+]Cc2cc(I)cc(I)c2[O-])CC1 ZINC000253401024 570096620 /nfs/dbraw/zinc/09/66/20/570096620.db2.gz PVRCXOUBDWVGGZ-UHFFFAOYSA-N 1 1 472.108 2.785 50 10 JFCAMO Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccco4)C3=O)c(N3CC[NH+](C)CC3)nc12 ZINC000001464569 194124380 /nfs/dbraw/zinc/12/43/80/194124380.db2.gz LCHHYTJFNVHYOQ-AQTBWJFISA-N 1 1 481.603 2.749 50 10 JFCAMO O=C(Cc1ccc(F)cc1)NCCc1nnc2n1CC[N@H+](Cc1ccc(N3CCCC3)cc1)CC2 ZINC000012218726 527230404 /nfs/dbraw/zinc/23/04/04/527230404.db2.gz ZZJHMZXMOVRSHU-UHFFFAOYSA-N 1 1 476.600 2.977 50 10 JFCAMO CCCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CC[NH+](C)CC2)SC1=S ZINC000002287124 554133400 /nfs/dbraw/zinc/13/34/00/554133400.db2.gz MMHOTJTVYBOXGL-VKAVYKQESA-N 1 1 457.625 2.756 50 10 JFCAMO Cc1ccc2nc(N3CC[NH+](C)CC3)c(/C=C3\SC(=S)N(CC(C)C)C3=O)c(=O)n2c1 ZINC000002304358 554141148 /nfs/dbraw/zinc/14/11/48/554141148.db2.gz XBNKXRJBNULJFX-BOPFTXTBSA-N 1 1 457.625 2.612 50 10 JFCAMO Cc1ccc2nc(N3CC[NH+](C)CC3)c(/C=C3\SC(=S)N(Cc4ccco4)C3=O)c(=O)n2c1 ZINC000002377789 554174417 /nfs/dbraw/zinc/17/44/17/554174417.db2.gz ANCHOWIBKSYOKZ-PDGQHHTCSA-N 1 1 481.603 2.749 50 10 JFCAMO COc1ccc(N2CC[NH+]([C@H](c3cccs3)[C@@H](C)NC(=O)C(=O)NCc3cccnc3)CC2)cc1 ZINC000020289378 555760309 /nfs/dbraw/zinc/76/03/09/555760309.db2.gz IYTZCNQJFKVAFM-DVECYGJZSA-N 1 1 493.633 2.836 50 10 JFCAMO O=C(COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)NCC1([NH+]2CCOCC2)CCCCC1 ZINC000023881428 556097840 /nfs/dbraw/zinc/09/78/40/556097840.db2.gz AJIULQZBBKHKRH-UHFFFAOYSA-N 1 1 490.556 2.770 50 10 JFCAMO Cc1cccn2c(=O)c(/C=C3/SC(=S)N(Cc4ccco4)C3=O)c(N3CC[NH+](C)CC3)nc12 ZINC000027016597 556268891 /nfs/dbraw/zinc/26/88/91/556268891.db2.gz LCHHYTJFNVHYOQ-QGOAFFKASA-N 1 1 481.603 2.749 50 10 JFCAMO C[NH+]1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(CCc3ccccc3)C2=O)CC1 ZINC000012436418 523930035 /nfs/dbraw/zinc/93/00/35/523930035.db2.gz BZUDTAGDIIMWRP-JZJYNLBNSA-N 1 1 491.642 2.890 50 10 JFCAMO COc1ccc(N2CC[NH+]([C@H](c3cccs3)[C@H](C)NC(=O)C(=O)N3CCCC3)CC2)cc1 ZINC000009611888 555444146 /nfs/dbraw/zinc/44/41/46/555444146.db2.gz CJNZIEWZOVKSCK-AVRDEDQJSA-N 1 1 456.612 2.747 50 10 JFCAMO COc1ccc(OC)c(N2C(=O)C(=CNC3CC[NH+](Cc4ccccc4)CC3)C(=O)NC2=S)c1 ZINC000019995441 555576673 /nfs/dbraw/zinc/57/66/73/555576673.db2.gz FACSLTKKVLEANM-HMMYKYKNSA-N 1 1 480.590 2.590 50 10 JFCAMO CCN(CC)C(=O)C(=O)N[C@H](C)[C@H](c1cccs1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000020289276 555760315 /nfs/dbraw/zinc/76/03/15/555760315.db2.gz OXVJYAJGAKUZMJ-XMSQKQJNSA-N 1 1 458.628 2.993 50 10 JFCAMO Cc1ccc2nc(N3CC[NH+](C)CC3)c(/C=C3/SC(=S)N(C4CCCC4)C3=O)c(=O)n2c1 ZINC000035384581 569686772 /nfs/dbraw/zinc/68/67/72/569686772.db2.gz YKAFQXKUBMGHMP-QGOAFFKASA-N 1 1 469.636 2.899 50 10 JFCAMO CCCOc1ccc(N2C(=O)C[C@H](NCCC[NH+]3CCN(c4ccc(OC)cc4)CC3)C2=O)cc1 ZINC000095241504 569722204 /nfs/dbraw/zinc/72/22/04/569722204.db2.gz BSOHGMVTARHCHA-VWLOTQADSA-N 1 1 480.609 2.918 50 10 JFCAMO Cc1ccc2nc(N3CC[NH+](C)CC3)c(/C=C3/SC(=S)N(Cc4ccco4)C3=O)c(=O)n2c1 ZINC000102683871 569815649 /nfs/dbraw/zinc/81/56/49/569815649.db2.gz ANCHOWIBKSYOKZ-LDADJPATSA-N 1 1 481.603 2.749 50 10 JFCAMO CC[NH+]1CCN(c2nnc(-n3cccc3CN3CCN(c4ccc(OC)cc4)CC3)s2)CC1 ZINC000021880897 521701450 /nfs/dbraw/zinc/70/14/50/521701450.db2.gz YJVUFDVWHYRFRO-UHFFFAOYSA-N 1 1 467.643 2.802 50 10 JFCAMO C[NH+]1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(C3CCCC3)C2=O)CC1 ZINC000002193903 554088316 /nfs/dbraw/zinc/08/83/16/554088316.db2.gz JXORLWYBOLOLRN-VKAVYKQESA-N 1 1 455.609 2.590 50 10 JFCAMO CC[C@@H](C)N1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CC[NH+](C)CC2)SC1=S ZINC000002358488 554164826 /nfs/dbraw/zinc/16/48/26/554164826.db2.gz LFYYSNOYQFJEKU-UHVIJJLKSA-N 1 1 457.625 2.754 50 10 JFCAMO COc1ccc(N2CC[NH+]([C@@H](c3cccs3)[C@H](C)NC(=O)C(=O)N3CCCC3)CC2)cc1 ZINC000009611890 555444053 /nfs/dbraw/zinc/44/40/53/555444053.db2.gz CJNZIEWZOVKSCK-PGRDOPGGSA-N 1 1 456.612 2.747 50 10 JFCAMO CCOc1cccc(C[N@@H+]2CCc3nnc([C@H](NC(=O)c4ccccn4)C(C)C)n3CC2)c1O ZINC000015003020 555848256 /nfs/dbraw/zinc/84/82/56/555848256.db2.gz OTRLYJDHJSHVCN-JOCHJYFZSA-N 1 1 464.570 2.963 50 10 JFCAMO COc1ccc(N2CC[NH+](CCCNC(=O)c3nn(-c4ccccc4F)c(C)cc3=O)CC2)cc1 ZINC000032764320 556488113 /nfs/dbraw/zinc/48/81/13/556488113.db2.gz GEAYYIRBOZSIRF-UHFFFAOYSA-N 1 1 479.556 2.631 50 10 JFCAMO O=C1NC(=O)N(CCc2ccc(F)cc2)C(=O)C1=CNC1CC[NH+](Cc2ccccc2)CC1 ZINC000100786382 569769955 /nfs/dbraw/zinc/76/99/55/569769955.db2.gz BJCPIJQEDVBYQB-JWGURIENSA-N 1 1 450.514 2.585 50 10 JFCAMO COc1cc(Br)cc([C@@H]2NC(=[NH2+])Nc3nc4cc5c(cc4n32)OCCCO5)c1O ZINC000012506985 522026710 /nfs/dbraw/zinc/02/67/10/522026710.db2.gz IKKMRCGDFKZEGR-QGZVFWFLSA-N 1 1 460.288 2.771 50 10 JFCAMO COc1ccc(O)c(C[N@@H+]2CCc3nnc([C@H](CC(C)C)NC(=O)c4cccnc4)n3CC2)c1 ZINC000014981428 524745476 /nfs/dbraw/zinc/74/54/76/524745476.db2.gz VXLWCSBGZLYENO-NRFANRHFSA-N 1 1 464.570 2.963 50 10 JFCAMO COc1ccc(O)c(C[N@@H+]2CCc3nnc([C@@H](CC(C)C)NC(=O)c4cccnc4)n3CC2)c1 ZINC000014981426 524745953 /nfs/dbraw/zinc/74/59/53/524745953.db2.gz VXLWCSBGZLYENO-OAQYLSRUSA-N 1 1 464.570 2.963 50 10 JFCAMO CCOc1ccc(/C=C2\SC(=S)N(CCCC(=O)NCCC[NH+]3CCOCC3)C2=O)cc1 ZINC000013424549 555398708 /nfs/dbraw/zinc/39/87/08/555398708.db2.gz VDUBOQBUCQLZCK-JZJYNLBNSA-N 1 1 477.652 2.905 50 10 JFCAMO CC(C)CN1C(=O)/C(=C/c2c(NCCC[NH+]3CCOCC3)nc3ccccn3c2=O)SC1=S ZINC000019902903 555535807 /nfs/dbraw/zinc/53/58/07/555535807.db2.gz FAVMAQDOUSMLPF-JXAWBTAJSA-N 1 1 487.651 2.686 50 10 JFCAMO COc1ccc(N2CC[NH+]([C@@H](c3cccs3)[C@@H](C)NC(=O)C(=O)NCc3ccccn3)CC2)cc1 ZINC000020289368 555760218 /nfs/dbraw/zinc/76/02/18/555760218.db2.gz DROMAFYGSKVGSV-NTKDMRAZSA-N 1 1 493.633 2.836 50 10 JFCAMO COc1ccc(N2CC[NH+]([C@@H](c3cccs3)[C@@H](C)NC(=O)C(=O)NCc3cccnc3)CC2)cc1 ZINC000020289382 555760493 /nfs/dbraw/zinc/76/04/93/555760493.db2.gz IYTZCNQJFKVAFM-NTKDMRAZSA-N 1 1 493.633 2.836 50 10 JFCAMO O=C(CCN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)NCCC[NH+]1CCOCC1 ZINC000017170736 556231620 /nfs/dbraw/zinc/23/16/20/556231620.db2.gz ISZDMHASIJWNPA-SAPNQHFASA-N 1 1 454.017 2.770 50 10 JFCAMO CC[C@@H](C)N1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2CC[NH+](C)CC2)SC1=S ZINC000033923300 569637707 /nfs/dbraw/zinc/63/77/07/569637707.db2.gz RNTVAJVTYBBFMY-OVGFGYAMSA-N 1 1 457.625 2.754 50 10 JFCAMO O=C(CCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)NCCC[NH+]1CCOCC1 ZINC000033932674 526476306 /nfs/dbraw/zinc/47/63/06/526476306.db2.gz STEMTRWMAGVYNW-VKAVYKQESA-N 1 1 498.468 2.879 50 10 JFCAMO CCCCN1C(=O)/C(=C/c2c(NCCC[NH+]3CCOCC3)nc3ccccn3c2=O)SC1=S ZINC000020267582 555748687 /nfs/dbraw/zinc/74/86/87/555748687.db2.gz QDOKVPCNZULNBJ-VLGSPTGOSA-N 1 1 487.651 2.830 50 10 JFCAMO COc1ccccc1CCNC(=O)c1coc(CN2CC[NH+](Cc3cccc(OC)c3O)CC2)n1 ZINC000034678347 569642277 /nfs/dbraw/zinc/64/22/77/569642277.db2.gz GEJMZTSXRIRRED-UHFFFAOYSA-N 1 1 480.565 2.688 50 10 JFCAMO Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C4CCCC4)C3=O)c(N3CC[NH+](C)CC3)nc12 ZINC000102438181 569813123 /nfs/dbraw/zinc/81/31/23/569813123.db2.gz YFMVFFBRTAEFEG-NBVRZTHBSA-N 1 1 469.636 2.899 50 10 JFCAMO CCCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](C)CC2)SC1=S ZINC000002348602 554160205 /nfs/dbraw/zinc/16/02/05/554160205.db2.gz SHWVMMTXZZENGT-ICFOKQHNSA-N 1 1 457.625 2.838 50 10 JFCAMO COc1ccc(N2CCN(C3=[NH+][C@H](c4ccccc4OC)n4c(=O)cc(C)nc4N3)CC2)cc1 ZINC000008990125 554851813 /nfs/dbraw/zinc/85/18/13/554851813.db2.gz XAGGHNKYQRBHIF-QHCPKHFHSA-N 1 1 460.538 2.720 50 10 JFCAMO COc1ccc(N2CC[NH+]([C@H](c3cccs3)[C@H](C)NC(=O)C(=O)NCc3ccccn3)CC2)cc1 ZINC000020289371 555760253 /nfs/dbraw/zinc/76/02/53/555760253.db2.gz DROMAFYGSKVGSV-CYFREDJKSA-N 1 1 493.633 2.836 50 10 JFCAMO CCOc1cccc(C[N@@H+]2CCc3nnc([C@H](C)NC(=O)COc4ccccc4)n3CC2)c1O ZINC000020598484 555840528 /nfs/dbraw/zinc/84/05/28/555840528.db2.gz XPHGGMAWIPWHEI-SFHVURJKSA-N 1 1 465.554 2.697 50 10 JFCAMO COc1cccc(C[N@@H+]2CCc3nnc([C@@H](CC(C)C)NC(=O)c4cccnc4)n3CC2)c1O ZINC000012190244 555937038 /nfs/dbraw/zinc/93/70/38/555937038.db2.gz RFHAFSYRXRUACW-HXUWFJFHSA-N 1 1 464.570 2.963 50 10 JFCAMO CCCN1CCCc2cc(C[N@@H+]3CCc4nnc(CCNC(=O)C5CCOCC5)n4CC3)ccc21 ZINC000023338894 556047750 /nfs/dbraw/zinc/04/77/50/556047750.db2.gz KXLPPKFWECMZAS-UHFFFAOYSA-N 1 1 480.657 2.584 50 10 JFCAMO CC[NH+](CC)CCOC(=O)c1ccc(NC=C2C(=O)NC(=O)N(Cc3ccccc3)C2=O)cc1 ZINC000100672086 569766457 /nfs/dbraw/zinc/76/64/57/569766457.db2.gz MJVICNSRPTWBMP-PGMHBOJBSA-N 1 1 464.522 2.760 50 10 JFCAMO