smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(Br)c(Br)c([C@H]2Nc3sc4c(c3C(=O)N2)CCN(C)C4)c1O ZINC000001250478 551632513 /nfs/dbraw/zinc/63/25/13/551632513.db2.gz XOPSHRVEBZDZOT-OAHLLOKOSA-N 1 0 503.216 4.404 50 10 KICARO Cc1cc([C@H]2NC(=[NH2+])Nc3nc4ccccc4n32)c(C)n1-c1cc(C(F)(F)F)ccc1N1CCOCC1 ZINC000003219961 552309564 /nfs/dbraw/zinc/30/95/64/552309564.db2.gz QQSUZQCVCKQSON-QHCPKHFHSA-N 1 0 509.536 4.396 50 10 KICARO CC(C)[NH+]1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 ZINC000003873936 552421378 /nfs/dbraw/zinc/42/13/78/552421378.db2.gz BLSQLHNBWJLIBQ-OZXSUGGESA-N 1 0 532.472 4.463 50 10 fda KICARO COc1ccc(N2CC[NH+](CCCNC(=O)c3c(C)nn(-c4ccc(F)cc4)c3-n3cccc3)CC2)cc1 ZINC000008591846 553082844 /nfs/dbraw/zinc/08/28/44/553082844.db2.gz SFOIDBHQMPQMGP-UHFFFAOYSA-N 1 0 516.621 4.061 50 10 KICARO COc1ccc(N2CCN(Cc3cccn3-c3nnc(N4CC[NH+](C5CCCCC5)CC4)s3)CC2)cc1 ZINC000008597373 553092776 /nfs/dbraw/zinc/09/27/76/553092776.db2.gz GEVOEZVNBZNZOA-UHFFFAOYSA-N 1 0 521.735 4.114 50 10 KICARO CC[NH+]1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N([C@@H](C)c3ccccc3)C2=O)CC1 ZINC000008817094 553152371 /nfs/dbraw/zinc/15/23/71/553152371.db2.gz LRIIOQAVIXFRHU-WDUNQMNWSA-N 1 0 519.696 4.107 50 10 KICARO CC[NH+]1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N([C@H](C)c3ccccc3)C2=O)CC1 ZINC000008817095 553152278 /nfs/dbraw/zinc/15/22/78/553152278.db2.gz LRIIOQAVIXFRHU-YQPBSLOJSA-N 1 0 519.696 4.107 50 10 KICARO CC[NH+]1CCN(c2nc3ccc(C)cn3c(=O)c2/C=C2\SC(=S)N([C@@H](C)c3ccccc3)C2=O)CC1 ZINC000008827501 553156738 /nfs/dbraw/zinc/15/67/38/553156738.db2.gz JFXLXGFAHSWJGR-ODENVGOISA-N 1 0 519.696 4.107 50 10 KICARO CC[NH+]1CCN(c2nc3ccc(C)cn3c(=O)c2/C=C2\SC(=S)N([C@H](C)c3ccccc3)C2=O)CC1 ZINC000008827502 553156716 /nfs/dbraw/zinc/15/67/16/553156716.db2.gz JFXLXGFAHSWJGR-OSEFQUDUSA-N 1 0 519.696 4.107 50 10 KICARO COc1ccc(N2CC[NH+](CCCNC(=O)[C@H]3CCCN(c4nc5c(cc(C)cc5C)s4)C3)CC2)cc1 ZINC000008911730 553184217 /nfs/dbraw/zinc/18/42/17/553184217.db2.gz UQZZKELEOWXXKO-QHCPKHFHSA-N 1 0 521.731 4.467 50 10 KICARO COc1ccc(N2CC[NH+](CCCNC(=O)[C@@H]3CCCN(c4nc5c(cc(C)cc5C)s4)C3)CC2)cc1 ZINC000008911731 553184203 /nfs/dbraw/zinc/18/42/03/553184203.db2.gz UQZZKELEOWXXKO-HSZRJFAPSA-N 1 0 521.731 4.467 50 10 KICARO COc1ccc(N2CC[NH+](CCCNC(=O)c3ccc4nc(N5CCC(C)CC5)sc4c3)CC2)cc1 ZINC000008912717 553185346 /nfs/dbraw/zinc/18/53/46/553185346.db2.gz OJEUCIWWTORFPJ-UHFFFAOYSA-N 1 0 507.704 4.483 50 10 KICARO COc1ccc(N2CC[NH+](CCCNc3nc4ccc(C(=O)c5ccccc5)cc4n4cnnc34)CC2)cc1 ZINC000009561213 553281028 /nfs/dbraw/zinc/28/10/28/553281028.db2.gz MYMPPAUURHXKCE-UHFFFAOYSA-N 1 0 521.625 4.141 50 10 KICARO COc1ccc(-c2nc(C[N@H+]3CCC[C@H](C(=O)N4CCN(c5ccc(OC)cc5)CC4)C3)c(C)o2)cc1 ZINC000009693919 553299298 /nfs/dbraw/zinc/29/92/98/553299298.db2.gz YXEZPIMWONAILL-QHCPKHFHSA-N 1 0 504.631 4.228 50 10 KICARO COc1ccc(-c2nc(C[N@H+]3CCC[C@@H](C(=O)N4CCN(c5ccc(OC)cc5)CC4)C3)c(C)o2)cc1 ZINC000009693920 553299262 /nfs/dbraw/zinc/29/92/62/553299262.db2.gz YXEZPIMWONAILL-HSZRJFAPSA-N 1 0 504.631 4.228 50 10 KICARO COc1ccc(N2CC[NH+](CCCNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4)CC2)cc1 ZINC000009971972 553322882 /nfs/dbraw/zinc/32/28/82/553322882.db2.gz ZFEDKRXVIPXVAC-UHFFFAOYSA-N 1 0 502.640 4.354 50 10 KICARO CC[NH+](CC)CCOC(=O)c1ccc(NC(=O)CN2C(=O)/C(=C\c3ccc(OC)cc3)SC2=S)cc1 ZINC000011612127 553339179 /nfs/dbraw/zinc/33/91/79/553339179.db2.gz LMTAMTNGZWOXJF-CJLVFECKSA-N 1 0 527.668 4.034 50 10 KICARO COC(=O)CC[C@H]1C[N@H+](Cc2ccccc2O)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000012244044 553354758 /nfs/dbraw/zinc/35/47/58/553354758.db2.gz BNIRCAKRGHBXNZ-GBXCKJPGSA-N 1 0 505.581 4.377 50 10 KICARO Cc1cc([C@@H]2NC(=[NH2+])Nc3nc4ccccc4n32)c(C)n1-c1cc(C(F)(F)F)ccc1N1CCOCC1 ZINC000012571929 553398331 /nfs/dbraw/zinc/39/83/31/553398331.db2.gz QQSUZQCVCKQSON-HSZRJFAPSA-N 1 0 509.536 4.396 50 10 KICARO Cc1cc([C@@H]2NC(=[NH2+])Nc3nc4ccccc4n32)c(C)n1-c1cc(S(=O)(=O)N2CCCCC2)ccc1C ZINC000012578068 553398850 /nfs/dbraw/zinc/39/88/50/553398850.db2.gz WLYLHUMHAGMKDB-RUZDIDTESA-N 1 0 517.659 4.023 50 10 KICARO Cc1cc([C@H]2NC(=[NH2+])Nc3nc4ccccc4n32)c(C)n1-c1cc(S(=O)(=O)N2CCCCC2)ccc1C ZINC000012578074 553398914 /nfs/dbraw/zinc/39/89/14/553398914.db2.gz WLYLHUMHAGMKDB-VWLOTQADSA-N 1 0 517.659 4.023 50 10 KICARO CC[C@@H](C)N1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](Cc3ccccc3)CC2)SC1=S ZINC000020083324 553683966 /nfs/dbraw/zinc/68/39/66/553683966.db2.gz PNIMWKQAUDHYEW-YQPBSLOJSA-N 1 0 519.696 4.016 50 10 KICARO CC[C@H](C)N1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](Cc3ccccc3)CC2)SC1=S ZINC000020083328 553683938 /nfs/dbraw/zinc/68/39/38/553683938.db2.gz PNIMWKQAUDHYEW-WDUNQMNWSA-N 1 0 519.696 4.016 50 10 KICARO CC[NH+]1CCN(c2cc(C)c3cc(NC(=S)N4CCN(c5ccc(OC)cc5)CC4)ccc3n2)CC1 ZINC000020153579 553598253 /nfs/dbraw/zinc/59/82/53/553598253.db2.gz WXSQMVFUBACQNU-UHFFFAOYSA-N 1 0 504.704 4.213 50 10 KICARO COc1ccc(N2CC[NH+](CCCNC(=O)c3ccc4c5nc6ccccc6n5c(=S)[nH]c4c3)CC2)cc1 ZINC000020618197 553681111 /nfs/dbraw/zinc/68/11/11/553681111.db2.gz VLSJBUJHPHZRAW-UHFFFAOYSA-N 1 0 526.666 4.275 50 10 KICARO COc1ccc(N2CC[NH+](CCCNC(=O)c3ccc(/C=C4\Oc5ccccc5NC4=O)cc3)CC2)cc1 ZINC000020730411 553691554 /nfs/dbraw/zinc/69/15/54/553691554.db2.gz ALDVTNDKBFXSKD-HFTWOUSFSA-N 1 0 512.610 4.009 50 10 KICARO CCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](Cc3ccccc3)CC2)SC1=S ZINC000020842014 553699096 /nfs/dbraw/zinc/69/90/96/553699096.db2.gz CIZLRXZDWUCSOD-PYCFMQQDSA-N 1 0 519.696 4.018 50 10 KICARO CCN(CC)c1ccc(CN2C[C@@H]([NH2+]Cc3c(F)cccc3F)C[C@H]2C(=O)NCc2cccnc2)cc1 ZINC000023361620 553774828 /nfs/dbraw/zinc/77/48/28/553774828.db2.gz KJTCEHIDWFSEQX-FIPFOOKPSA-N 1 0 507.629 4.255 50 10 KICARO O=C1/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](Cc3ccccc3)CC2)SC(=S)N1Cc1ccc2c(c1)OCO2 ZINC000029747552 553848263 /nfs/dbraw/zinc/84/82/63/553848263.db2.gz GEOKHSCHUUMNRL-ONUIUJJFSA-N 1 0 597.722 4.147 50 10 KICARO COc1cccc(C[NH2+][C@H]2C[C@@H](C(=O)NCCc3ccccc3F)N(Cc3cccc(Cl)c3)C2)c1O ZINC000032561702 553869326 /nfs/dbraw/zinc/86/93/26/553869326.db2.gz JZMIXHPGOIILNZ-ZCYQVOJMSA-N 1 0 512.025 4.285 50 10 KICARO Cc1ccc(S(=O)(=O)Nc2ccc(N3CC[NH+](Cc4ccc(N(C)C)cc4)CC3)nc2)cc1Cl ZINC000034682164 553985628 /nfs/dbraw/zinc/98/56/28/553985628.db2.gz YKZSTNHJILXCNF-UHFFFAOYSA-N 1 0 500.068 4.232 50 10 KICARO CN(C)c1ccc(C[NH+]2CCC(N(c3ccc4c(c3)OCO4)S(=O)(=O)c3ccc(F)cc3)CC2)cc1 ZINC000034683845 553986290 /nfs/dbraw/zinc/98/62/90/553986290.db2.gz JYLXDSKNMUBMJO-UHFFFAOYSA-N 1 0 511.619 4.480 50 10 KICARO COc1ccc(N(C2CC[NH+](Cc3ccccc3O)CC2)S(=O)(=O)c2ccc(F)cc2)cc1OC ZINC000034683944 553986309 /nfs/dbraw/zinc/98/63/09/553986309.db2.gz SNTHXXXGPAMGES-UHFFFAOYSA-N 1 0 500.592 4.408 50 10 KICARO COc1cccc(C[NH+]2CCC(N(c3ccc(OC)c(OC)c3)S(=O)(=O)c3ccc(F)cc3)CC2)c1O ZINC000034683945 553986410 /nfs/dbraw/zinc/98/64/10/553986410.db2.gz ZTLAQMFRGASBHF-UHFFFAOYSA-N 1 0 530.618 4.417 50 10 KICARO COc1cccc(C[NH+]2CCC(N(c3ccc4c(c3)OCO4)S(=O)(=O)c3ccc(C)cc3)CC2)c1O ZINC000034683982 553986747 /nfs/dbraw/zinc/98/67/47/553986747.db2.gz RJEQSOSVSQMWCQ-UHFFFAOYSA-N 1 0 510.612 4.298 50 10 KICARO COc1cccc(C[NH+]2CCC(N(c3ccc4c(c3)OCO4)S(=O)(=O)c3ccc(F)cc3)CC2)c1O ZINC000034683987 553986612 /nfs/dbraw/zinc/98/66/12/553986612.db2.gz OPKIOGSGFIAOGF-UHFFFAOYSA-N 1 0 514.575 4.129 50 10 KICARO COc1cccc(C[NH+]2CCC(N(c3ccc4c(c3)OCO4)S(=O)(=O)c3cccc(C)c3)CC2)c1O ZINC000034683994 553986763 /nfs/dbraw/zinc/98/67/63/553986763.db2.gz LSBGORJRIPCIMM-UHFFFAOYSA-N 1 0 510.612 4.298 50 10 KICARO CC[C@@H](C)N1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CC[NH+](Cc3ccccc3)CC2)SC1=S ZINC000034780399 554003756 /nfs/dbraw/zinc/00/37/56/554003756.db2.gz PNIMWKQAUDHYEW-ACXJOVJBSA-N 1 0 519.696 4.016 50 10 KICARO CC[C@H](C)N1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CC[NH+](Cc3ccccc3)CC2)SC1=S ZINC000034780400 554003716 /nfs/dbraw/zinc/00/37/16/554003716.db2.gz PNIMWKQAUDHYEW-WXNAFCGMSA-N 1 0 519.696 4.016 50 10 KICARO Cc1ccc2nc(NC3CC(C)(C)[NH2+]C(C)(C)C3)c(/C=C3\SC(=S)N(C[C@@H]4CCCO4)C3=O)c(=O)n2c1 ZINC000096022160 553719933 /nfs/dbraw/zinc/71/99/33/553719933.db2.gz GIFWCKIBRKXJAS-ISRVBRPNSA-N 1 0 541.743 4.104 50 10 KICARO Cc1ccc2nc(NC3CC(C)(C)[NH2+]C(C)(C)C3)c(/C=C3/SC(=S)N(C[C@@H]4CCCO4)C3=O)c(=O)n2c1 ZINC000096022161 1064288199 /nfs/dbraw/zinc/28/81/99/1064288199.db2.gz GIFWCKIBRKXJAS-PQFHHTBUSA-N 1 0 541.743 4.104 50 10 KICARO Cc1ccc2nc(NC3CC(C)(C)[NH2+]C(C)(C)C3)c(/C=C3\SC(=S)N(C[C@H]4CCCO4)C3=O)c(=O)n2c1 ZINC000096022162 553719909 /nfs/dbraw/zinc/71/99/09/553719909.db2.gz GIFWCKIBRKXJAS-HDOAHBKWSA-N 1 0 541.743 4.104 50 10 KICARO Cc1ccc2nc(NC3CC(C)(C)[NH2+]C(C)(C)C3)c(/C=C3/SC(=S)N(C[C@H]4CCCO4)C3=O)c(=O)n2c1 ZINC000096022163 1064288689 /nfs/dbraw/zinc/28/86/89/1064288689.db2.gz GIFWCKIBRKXJAS-JLWFYQMASA-N 1 0 541.743 4.104 50 10 KICARO CC(NCCCC[NH2+][C@@H](C)[C@H]1N=C(c2ccc(Cl)cc2)OC1=O)=C1N=C(c2ccc(Cl)cc2)OC1=O ZINC000097944449 553769603 /nfs/dbraw/zinc/76/96/03/553769603.db2.gz IPFLJLUJCGYYEL-AQUQNQQYSA-N 1 0 529.424 4.248 50 10 KICARO CC(NCCCC[NH2+][C@H](C)[C@H]1N=C(c2ccc(Cl)cc2)OC1=O)=C1N=C(c2ccc(Cl)cc2)OC1=O ZINC000097944450 553769611 /nfs/dbraw/zinc/76/96/11/553769611.db2.gz IPFLJLUJCGYYEL-BHGKIZALSA-N 1 0 529.424 4.248 50 10 KICARO CC(NCCCC[NH2+][C@@H](C)[C@@H]1N=C(c2ccc(Cl)cc2)OC1=O)=C1N=C(c2ccc(Cl)cc2)OC1=O ZINC000097944451 553769567 /nfs/dbraw/zinc/76/95/67/553769567.db2.gz IPFLJLUJCGYYEL-SXEVQNNFSA-N 1 0 529.424 4.248 50 10 KICARO CC(NCCCC[NH2+][C@H](C)[C@@H]1N=C(c2ccc(Cl)cc2)OC1=O)=C1N=C(c2ccc(Cl)cc2)OC1=O ZINC000097944452 553769542 /nfs/dbraw/zinc/76/95/42/553769542.db2.gz IPFLJLUJCGYYEL-FLWSCSCYSA-N 1 0 529.424 4.248 50 10 KICARO Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccc5c(c4)OCO5)C3=O)c(N3CC[NH+](Cc4ccccc4)CC3)nc12 ZINC000097946179 553777114 /nfs/dbraw/zinc/77/71/14/553777114.db2.gz CUMFLWDMJVEMMC-PKAZHMFMSA-N 1 0 611.749 4.455 50 10 KICARO COc1ccc(CN2C(=O)/C(=C/c3c(=O)n4ccccc4nc3N3CC[NH+](Cc4ccccc4)CC3)SC2=S)cc1 ZINC000097946306 553778174 /nfs/dbraw/zinc/77/81/74/553778174.db2.gz WYNXWYMNMRAXLU-XHPQRKPJSA-N 1 0 583.739 4.427 50 10 KICARO O=C1/C(=C\c2c(=O)n3ccccc3nc2N2CC[NH+](Cc3ccccc3)CC2)SC(=S)N1CCc1ccccc1 ZINC000097947079 553783276 /nfs/dbraw/zinc/78/32/76/553783276.db2.gz NGVUCESTWAJUNX-YYADALCUSA-N 1 0 567.740 4.461 50 10 KICARO CCCCN1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2CC[NH+](Cc3ccccc3)CC2)SC1=S ZINC000097947080 553783364 /nfs/dbraw/zinc/78/33/64/553783364.db2.gz DSHSEFQBAQWDGO-PTGBLXJZSA-N 1 0 533.723 4.326 50 10 KICARO CC(NCCCC[NH2+][C@H](C)[C@@H]1N=C(c2ccc(Cl)cc2)OC1=O)=C1N=C(c2ccc(Cl)cc2)OC1=O ZINC000100095531 554216169 /nfs/dbraw/zinc/21/61/69/554216169.db2.gz IPFLJLUJCGYYEL-MDXOMJCOSA-N 1 0 529.424 4.248 50 10 KICARO CC[NH+](CC)CCOC(=O)c1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccc(OC)cc3)SC2=S)cc1 ZINC000100460327 554397572 /nfs/dbraw/zinc/39/75/72/554397572.db2.gz RKGRVQGVHHYWIH-NKFKGCMQSA-N 1 0 541.695 4.424 50 10 KICARO CCCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CC[NH+](Cc3ccccc3)CC2)SC1=S ZINC000100642350 554436504 /nfs/dbraw/zinc/43/65/04/554436504.db2.gz DSHSEFQBAQWDGO-NKFKGCMQSA-N 1 0 533.723 4.326 50 10 KICARO CC[NH+](CC)CCOC(=O)c1ccc(NC(=O)CCN2C(=O)/C(=C\c3ccc(OC)cc3)SC2=S)cc1 ZINC000100692042 554450184 /nfs/dbraw/zinc/45/01/84/554450184.db2.gz RKGRVQGVHHYWIH-PTGBLXJZSA-N 1 0 541.695 4.424 50 10 KICARO CCCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CC[NH+](Cc3ccccc3)CC2)SC1=S ZINC000100755928 554467104 /nfs/dbraw/zinc/46/71/04/554467104.db2.gz YTHDUECUZWUAGI-QJOMJCCJSA-N 1 0 533.723 4.326 50 10 KICARO O=C1/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](Cc3ccccc3)CC2)SC(=S)N1CCc1ccccc1 ZINC000100761585 554467808 /nfs/dbraw/zinc/46/78/08/554467808.db2.gz NGVUCESTWAJUNX-QLYXXIJNSA-N 1 0 567.740 4.461 50 10 KICARO O=C1/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](Cc3ccccc3)CC2)SC(=S)N1Cc1ccccc1 ZINC000100761590 554467765 /nfs/dbraw/zinc/46/77/65/554467765.db2.gz XHYQFYDCOOZGMJ-PLRJNAJWSA-N 1 0 553.713 4.418 50 10 KICARO O=C1/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](Cc3ccccc3)CC2)SC(=S)N1Cc1ccco1 ZINC000100761613 554467711 /nfs/dbraw/zinc/46/77/11/554467711.db2.gz GZXWXWWGMQJOSN-QJOMJCCJSA-N 1 0 543.674 4.011 50 10 KICARO Cc1ccc2nc(N3CC[NH+](Cc4ccccc4)CC3)c(/C=C3\SC(=S)N(CC(C)C)C3=O)c(=O)n2c1 ZINC000100762016 554467662 /nfs/dbraw/zinc/46/76/62/554467662.db2.gz QOYOHTWCNCLZDG-HAHDFKILSA-N 1 0 533.723 4.182 50 10 KICARO Cc1ccc2nc(N3CC[NH+](Cc4ccccc4)CC3)c(/C=C3\SC(=S)N(Cc4ccco4)C3=O)c(=O)n2c1 ZINC000100762058 554467784 /nfs/dbraw/zinc/46/77/84/554467784.db2.gz RHRNUXXSWZTDIA-JLPGSUDCSA-N 1 0 557.701 4.320 50 10 KICARO CC[C@@H](C)N1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CC[NH+](Cc3ccccc3)CC2)SC1=S ZINC000100763492 554469113 /nfs/dbraw/zinc/46/91/13/554469113.db2.gz MHGNPHYTXKDBQN-AKWGVZKHSA-N 1 0 533.723 4.325 50 10 KICARO CC[C@H](C)N1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CC[NH+](Cc3ccccc3)CC2)SC1=S ZINC000100763502 554469146 /nfs/dbraw/zinc/46/91/46/554469146.db2.gz MHGNPHYTXKDBQN-MCIDSYJDSA-N 1 0 533.723 4.325 50 10 KICARO CC[C@@H](C)N1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CC[NH+](Cc3ccccc3)CC2)SC1=S ZINC000100763625 554469084 /nfs/dbraw/zinc/46/90/84/554469084.db2.gz PKINDBXGYDXYSB-AOMYKUFJSA-N 1 0 533.723 4.325 50 10 KICARO CC[C@H](C)N1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CC[NH+](Cc3ccccc3)CC2)SC1=S ZINC000100763633 554469108 /nfs/dbraw/zinc/46/91/08/554469108.db2.gz PKINDBXGYDXYSB-LORYXUCWSA-N 1 0 533.723 4.325 50 10 KICARO Cc1cccn2c(=O)c(/C=C3/SC(=S)N(Cc4ccco4)C3=O)c(N3CC[NH+](Cc4ccccc4)CC3)nc12 ZINC000100770232 554471058 /nfs/dbraw/zinc/47/10/58/554471058.db2.gz GNVYWFYDTHMUJO-JJIBRWJFSA-N 1 0 557.701 4.320 50 10 KICARO O=C1/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](Cc3ccccc3)CC2)SC(=S)N1C1CCCC1 ZINC000100830010 554482609 /nfs/dbraw/zinc/48/26/09/554482609.db2.gz SEPBDHIEPNNESO-NKFKGCMQSA-N 1 0 531.707 4.161 50 10 KICARO CC(C)CCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](Cc3ccccc3)CC2)SC1=S ZINC000100834567 554483172 /nfs/dbraw/zinc/48/31/72/554483172.db2.gz BSMUGCBQRRZSEN-NKFKGCMQSA-N 1 0 533.723 4.264 50 10 KICARO Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CC(C)C)C3=O)c(N3CC[NH+](Cc4ccccc4)CC3)nc12 ZINC000100839346 554487200 /nfs/dbraw/zinc/48/72/00/554487200.db2.gz YVBZPFQCXUDVHQ-KQWNVCNZSA-N 1 0 533.723 4.182 50 10 KICARO CCCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](Cc3ccccc3)CC2)SC1=S ZINC000100840326 554488505 /nfs/dbraw/zinc/48/85/05/554488505.db2.gz RTVXJXLRIOUELM-NMWGTECJSA-N 1 0 533.723 4.408 50 10 KICARO Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccco4)C3=O)c(N3CC[NH+](Cc4ccccc4)CC3)nc12 ZINC000100842342 554489740 /nfs/dbraw/zinc/48/97/40/554489740.db2.gz GNVYWFYDTHMUJO-ULJHMMPZSA-N 1 0 557.701 4.320 50 10 KICARO Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C4CCCC4)C3=O)c(N3CC[NH+](Cc4ccccc4)CC3)nc12 ZINC000100843107 554490346 /nfs/dbraw/zinc/49/03/46/554490346.db2.gz OSXDOBCZNXAIDE-MOHJPFBDSA-N 1 0 545.734 4.469 50 10 KICARO CC[NH+]1CCN(c2nc3ccc(C)cn3c(=O)c2/C=C2\SC(=S)N(Cc3ccccc3Cl)C2=O)CC1 ZINC000100861898 554495810 /nfs/dbraw/zinc/49/58/10/554495810.db2.gz FVVFYCZRUPULAU-STZFKDTASA-N 1 0 540.114 4.200 50 10 KICARO Cc1ccc2nc(N3CC[NH+](Cc4ccccc4)CC3)c(/C=C3\SC(=S)N(C4CCCC4)C3=O)c(=O)n2c1 ZINC000100863369 554496080 /nfs/dbraw/zinc/49/60/80/554496080.db2.gz JAVQTLDPNYGVMZ-ULJHMMPZSA-N 1 0 545.734 4.469 50 10 KICARO CC[NH+]1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccccc3Cl)C2=O)CC1 ZINC000100878802 554505768 /nfs/dbraw/zinc/50/57/68/554505768.db2.gz NWQKBUGNRYMRBA-QNGOZBTKSA-N 1 0 540.114 4.200 50 10 KICARO CCCCN1C(=O)/C(=C\c2c(=O)n3cc(C)ccc3nc2N2CC[NH+](Cc3ccccc3)CC2)SC1=S ZINC000100884253 554508043 /nfs/dbraw/zinc/50/80/43/554508043.db2.gz YTHDUECUZWUAGI-HAVVHWLPSA-N 1 0 533.723 4.326 50 10 KICARO CCCCCN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CC[NH+](Cc3ccccc3)CC2)SC1=S ZINC000100884258 554508171 /nfs/dbraw/zinc/50/81/71/554508171.db2.gz RTVXJXLRIOUELM-FCDQGJHFSA-N 1 0 533.723 4.408 50 10 KICARO Cc1cccn2c(=O)c(/C=C3/SC(=S)N(CC(C)C)C3=O)c(N3CC[NH+](Cc4ccccc4)CC3)nc12 ZINC000100884285 554508114 /nfs/dbraw/zinc/50/81/14/554508114.db2.gz YVBZPFQCXUDVHQ-XQNSMLJCSA-N 1 0 533.723 4.182 50 10 KICARO Cc1ccc2nc(N3CC[NH+](Cc4ccccc4)CC3)c(/C=C3/SC(=S)N(CC(C)C)C3=O)c(=O)n2c1 ZINC000100884287 554508146 /nfs/dbraw/zinc/50/81/46/554508146.db2.gz QOYOHTWCNCLZDG-HZHRSRAPSA-N 1 0 533.723 4.182 50 10 KICARO Cc1ccc2nc(N3CC[NH+](Cc4ccccc4)CC3)c(/C=C3/SC(=S)N(Cc4ccco4)C3=O)c(=O)n2c1 ZINC000100884350 554508107 /nfs/dbraw/zinc/50/81/07/554508107.db2.gz RHRNUXXSWZTDIA-LFVJCYFKSA-N 1 0 557.701 4.320 50 10 KICARO O=C1/C(=C\c2c(=O)n3ccccc3nc2N2CC[NH+](Cc3ccccc3)CC2)SC(=S)N1C1CCCC1 ZINC000100884367 554508181 /nfs/dbraw/zinc/50/81/81/554508181.db2.gz SEPBDHIEPNNESO-PTGBLXJZSA-N 1 0 531.707 4.161 50 10 KICARO CC[C@@H](C)N1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2CC[NH+](Cc3ccccc3)CC2)SC1=S ZINC000100884392 554508124 /nfs/dbraw/zinc/50/81/24/554508124.db2.gz MHGNPHYTXKDBQN-YYTOJMEDSA-N 1 0 533.723 4.325 50 10 KICARO CC[C@H](C)N1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2CC[NH+](Cc3ccccc3)CC2)SC1=S ZINC000100884393 554508160 /nfs/dbraw/zinc/50/81/60/554508160.db2.gz MHGNPHYTXKDBQN-UZXYXVAJSA-N 1 0 533.723 4.325 50 10 KICARO Cc1cccn2c(=O)c(/C=C3/SC(=S)N(Cc4ccc5c(c4)OCO5)C3=O)c(N3CC[NH+](Cc4ccccc4)CC3)nc12 ZINC000100884412 554508138 /nfs/dbraw/zinc/50/81/38/554508138.db2.gz CUMFLWDMJVEMMC-WPWMEQJKSA-N 1 0 611.749 4.455 50 10 KICARO COc1ccc(CN2C(=O)/C(=C\c3c(=O)n4ccccc4nc3N3CC[NH+](Cc4ccccc4)CC3)SC2=S)cc1 ZINC000100884419 554508353 /nfs/dbraw/zinc/50/83/53/554508353.db2.gz WYNXWYMNMRAXLU-LGUFXXKBSA-N 1 0 583.739 4.427 50 10 KICARO CN1C[C@H](c2ccccn2)[C@@]2(SC(=S)N(Cc3ccccc3)C2=O)[C@]12c1cc(Cl)ccc1N(C)C2=O ZINC000101414029 554764347 /nfs/dbraw/zinc/76/43/47/554764347.db2.gz ZBUYIQUXICGXFL-UIFDUCBYSA-N 1 0 535.094 4.435 50 10 KICARO CN1C[C@@H](c2ccccn2)[C@@]2(SC(=S)N(Cc3ccccc3)C2=O)[C@]12c1cc(Cl)ccc1N(C)C2=O ZINC000101414037 554764379 /nfs/dbraw/zinc/76/43/79/554764379.db2.gz ZBUYIQUXICGXFL-BAURHKQJSA-N 1 0 535.094 4.435 50 10 KICARO COc1ccc(N2CC[NH+](CCCNC(=O)CN3C(=O)/C(=C\c4cccc(Cl)c4)Oc4ccccc43)CC2)cc1 ZINC000101632443 554811949 /nfs/dbraw/zinc/81/19/49/554811949.db2.gz RIYPMYLLTAIATR-XHLNEMQHSA-N 1 0 561.082 4.444 50 10 KICARO CN(C)c1ccc(C[NH2+][C@H]2C[C@@H](C(=O)NCCc3ccc4c(c3)OCO4)N(Cc3cccc(Cl)c3)C2)cc1 ZINC000102466727 1064285483 /nfs/dbraw/zinc/28/54/83/1064285483.db2.gz PTHFEEKJGKJWPK-BDYUSTAISA-N 1 0 535.088 4.226 50 10 KICARO O=C([C@@H]1C[C@H]([NH2+]Cc2ccccc2O)CN1Cc1ccccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000102709880 1064288634 /nfs/dbraw/zinc/28/86/34/1064288634.db2.gz KQDDWOCWKDQARN-BDYUSTAISA-N 1 0 538.614 4.493 50 10 KICARO COc1ccc(N2CC[NH+](CCCNC(=O)Cc3csc(Nc4[nH]c(=S)nc5ccccc54)n3)CC2)cc1 ZINC000102742227 555031061 /nfs/dbraw/zinc/03/10/61/555031061.db2.gz SMYSJVZECKPVFM-UHFFFAOYSA-N 1 0 549.726 4.372 50 10 KICARO CC(NCCCC[NH2+][C@H](C)[C@H]1N=C(c2ccc(Cl)cc2)OC1=O)=C1N=C(c2ccc(Cl)cc2)OC1=O ZINC000103840427 571362309 /nfs/dbraw/zinc/36/23/09/571362309.db2.gz IPFLJLUJCGYYEL-BGMROPCISA-N 1 0 529.424 4.248 50 10 KICARO CCOC(=O)c1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(OC)cc3)N(CCC[NH+]3CCN(c4ccc(OC)cc4)CC3)C2=S)cc1 ZINC000150396265 571476387 /nfs/dbraw/zinc/47/63/87/571476387.db2.gz PUVQHTRFMXCNQQ-HKBQPEDESA-N 1 0 659.809 4.424 50 10 KICARO CCOC(=O)c1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(OC)cc3)N(CCC[NH+]3CCN(c4ccc(OC)cc4)CC3)C2=S)cc1 ZINC000150396268 571476401 /nfs/dbraw/zinc/47/64/01/571476401.db2.gz PUVQHTRFMXCNQQ-WJOKGBTCSA-N 1 0 659.809 4.424 50 10 KICARO CCCCNC(=O)c1c(N[N+](=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C(=O)NCCCC)cc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000225386429 571755360 /nfs/dbraw/zinc/75/53/60/571755360.db2.gz MYPXJLKENPKSAX-UHFFFAOYSA-O 1 0 577.487 4.196 50 10 KICARO CN1C[C@@H](c2ccccn2)[C@]2(SC(=S)N(Cc3ccco3)C2=O)[C@]12C(=O)N(C)c1ccc(Cl)cc12 ZINC000245245639 572217734 /nfs/dbraw/zinc/21/77/34/572217734.db2.gz FJVPZIUKYZDSRG-RIEVBORMSA-N 1 0 525.055 4.028 50 10 KICARO COc1ccc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccc(F)cc43)[C@@]23SC(=S)N(Cc2ccco2)C3=O)cc1OC ZINC000245254618 572222056 /nfs/dbraw/zinc/22/20/56/572222056.db2.gz BCSXQFCGLJZPIU-GTKZSKITSA-N 1 0 553.637 4.112 50 10 KICARO C[N@@H+]1CCN(CCC[NH2+]Cc2cc(I)cc(I)c2[O-])[C@H](c2ccccc2)C1 ZINC000252527932 572262451 /nfs/dbraw/zinc/26/24/51/572262451.db2.gz DSWORGPMDDBZOP-FQEVSTJZSA-N 1 0 591.275 4.070 50 10 KICARO C[N@@H+]1CCN(CCC[NH2+]Cc2cc(I)cc(I)c2[O-])[C@@H](c2ccccc2)C1 ZINC000252527933 572262503 /nfs/dbraw/zinc/26/25/03/572262503.db2.gz DSWORGPMDDBZOP-HXUWFJFHSA-N 1 0 591.275 4.070 50 10 KICARO CC[NH+](CC)CC1CC[NH+](Cc2cc(I)cc(I)c2[O-])CC1 ZINC000252535648 572262665 /nfs/dbraw/zinc/26/26/65/572262665.db2.gz GNKDFYWNDYKCRA-UHFFFAOYSA-N 1 0 528.216 4.155 50 10 KICARO C[NH+]1CCN(C2(C[NH2+]Cc3cc(I)cc(I)c3[O-])CCCCCC2)CC1 ZINC000252549248 572263182 /nfs/dbraw/zinc/26/31/82/572263182.db2.gz QYVUURDFRLHRNW-UHFFFAOYSA-N 1 0 583.296 4.031 50 10 KICARO