smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc([C@H]2c3ccccc3OC(c3ccccc3)=C2C=C2SC(=S)[N-]C2=O)cc1 ZINC000002157388 555750592 /nfs/dbraw/zinc/75/05/92/555750592.db2.gz OMSYJNKSEPXPBZ-DWFNGTSHSA-N -1 1 441.577 5.962 50 10 IKCAMM [O-]c1ccc(Cl)cc1[C@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccc(Cl)cc3)=NN21 ZINC000008426716 556169126 /nfs/dbraw/zinc/16/91/26/556169126.db2.gz DGBYBHFQPFLNJH-DENIHFKCSA-N -1 1 445.733 6.595 50 10 IKCAMM Cc1[n-]n(-c2cccc3ccccc32)c(=O)c1C=Nc1ccc(Cl)c(C(=O)OC(C)C)c1 ZINC000008430450 556170507 /nfs/dbraw/zinc/17/05/07/556170507.db2.gz PIHJZCAHTZZOIQ-STZFKDTASA-N -1 1 447.922 5.777 50 10 IKCAMM Cc1ccc(Sc2cc([N-]S(=O)(=O)c3ccc(C)cc3C)c3ccccc3c2O)cc1 ZINC000008439134 556175269 /nfs/dbraw/zinc/17/52/69/556175269.db2.gz LIZVQDCTJAFNRR-UHFFFAOYSA-N -1 1 449.597 6.423 50 10 IKCAMM Cc1ccc(S(=O)(=O)[N-]c2cc(Sc3ccc(C)cc3C)c(O)c3ccccc23)cc1 ZINC000008439323 556175434 /nfs/dbraw/zinc/17/54/34/556175434.db2.gz DDBRWNJISSPHTO-UHFFFAOYSA-N -1 1 449.597 6.423 50 10 IKCAMM CC(C)(C)c1ccc(OCCOc2ccc(Cl)cc2C=C2SC(=S)[N-]C2=O)cc1 ZINC000013896255 556329588 /nfs/dbraw/zinc/32/95/88/556329588.db2.gz PJQPYQZYHSUTGA-UYRXBGFRSA-N -1 1 448.009 5.584 50 10 IKCAMM COc1cc(C=C2SC(=S)[N-]C2=O)cc(Cl)c1OCc1cccc2ccccc21 ZINC000013941729 556338553 /nfs/dbraw/zinc/33/85/53/556338553.db2.gz DMBKIXDEHSKJIA-YBFXNURJSA-N -1 1 441.961 5.570 50 10 IKCAMM CC[C@@H](C)c1ccccc1OCCn1cc(C=C2SC(=S)[N-]C2=O)c2ccccc21 ZINC000015746796 556548446 /nfs/dbraw/zinc/54/84/46/556548446.db2.gz NFNRIUJBBWORJR-CAUNFOBBSA-N -1 1 436.602 5.723 50 10 IKCAMM CN(C)Cc1c([O-])ccc2c(=O)c(Oc3ccc(C(C)(C)C)cc3)c(C(F)(F)F)oc21 ZINC000019791411 556915260 /nfs/dbraw/zinc/91/52/60/556915260.db2.gz NRRKBENVNSVWOS-UHFFFAOYSA-N -1 1 435.442 5.669 50 10 IKCAMM CCc1ccc(Oc2c(=O)c3cc(CC)c([O-])c(CN(C)C)c3oc2C(F)(F)F)cc1 ZINC000019898865 556941463 /nfs/dbraw/zinc/94/14/63/556941463.db2.gz DTLOZFUOLXJQLG-UHFFFAOYSA-N -1 1 435.442 5.496 50 10 IKCAMM [O-]c1ccc(Cl)cc1[C@H]1Oc2c(Cl)cc(Cl)cc2[C@@H]2CC(c3ccccc3)=NN21 ZINC000025558723 557214375 /nfs/dbraw/zinc/21/43/75/557214375.db2.gz VGXKXBKMGRGZBW-SIKLNZKXSA-N -1 1 445.733 6.595 50 10 IKCAMM [O-]c1ccc(Cl)cc1[C@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccco3)=NN21 ZINC000025559797 557214393 /nfs/dbraw/zinc/21/43/93/557214393.db2.gz DTJHCLKMMLTZFG-OXJNMPFZSA-N -1 1 445.700 5.643 50 10 IKCAMM [O-]c1ccc(Br)cc1[C@H]1Oc2ccccc2[C@@H]2CC(c3ccc(F)cc3)=NN21 ZINC000025572784 557214990 /nfs/dbraw/zinc/21/49/90/557214990.db2.gz IEFJFGHRKIGBDM-SIKLNZKXSA-N -1 1 439.284 5.536 50 10 IKCAMM CC[C@@H](C)c1ccccc1OCCn1cc(C=C2SC(=S)[N-]C2=O)c2ccccc21 ZINC000001191365 568736547 /nfs/dbraw/zinc/73/65/47/568736547.db2.gz NFNRIUJBBWORJR-LRSOKBAUSA-N -1 1 436.602 5.723 50 10 IKCAMM CC[C@H](C)c1ccccc1OCCn1cc(C=C2SC(=S)[N-]C2=O)c2ccccc21 ZINC000001191370 568736666 /nfs/dbraw/zinc/73/66/66/568736666.db2.gz NFNRIUJBBWORJR-VOMLJKFNSA-N -1 1 436.602 5.723 50 10 IKCAMM CC(C)(C)c1ccc(OCCn2cc(C=C3SC(=S)[N-]C3=O)c3ccccc32)cc1 ZINC000001245110 568774748 /nfs/dbraw/zinc/77/47/48/568774748.db2.gz DAQGPZVYZXMDEA-STZFKDTASA-N -1 1 436.602 5.507 50 10 IKCAMM O=C([N-]N1C(=O)/C(=C/c2c[nH]c3ccccc23)SC1=S)c1ccc(Cl)cc1Cl ZINC000001452282 568818784 /nfs/dbraw/zinc/81/87/84/568818784.db2.gz VFAPTMVPRNRZCO-APSNUPSMSA-N -1 1 448.356 5.021 50 10 IKCAMM [O-]c1ccc(Cl)cc1[C@H]1Oc2ccccc2[C@@H]2CC(c3ccc4ccccc4c3)=NN21 ZINC000025577454 568909754 /nfs/dbraw/zinc/90/97/54/568909754.db2.gz PWGZGULYMMNJJP-JYFHCDHNSA-N -1 1 426.903 6.441 50 10 IKCAMM CCCSc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)[N-]C2=O)cc1 ZINC000002252886 569215053 /nfs/dbraw/zinc/21/50/53/569215053.db2.gz VNEQDHUDSJGPSY-UYRXBGFRSA-N -1 1 437.615 5.530 50 10 IKCAMM [O-]c1c(Br)cc(Br)cc1CNc1ccc(C(F)(F)F)cc1 ZINC000008782245 569475808 /nfs/dbraw/zinc/47/58/08/569475808.db2.gz BQQIBIWTTKVWTF-UHFFFAOYSA-N -1 1 425.042 5.548 50 10 IKCAMM COc1cc(C=C2SC(=S)[N-]C2=O)cc(Cl)c1OCc1ccccc1Cl ZINC000008952096 569489982 /nfs/dbraw/zinc/48/99/82/569489982.db2.gz NMYQXGXPQPSFCS-OVCLIPMQSA-N -1 1 426.346 5.070 50 10 IKCAMM O=c1cc(CSc2ncnc3scc(-c4ccccc4)c32)c2cc(O)c([O-])cc2o1 ZINC000009982988 569576557 /nfs/dbraw/zinc/57/65/57/569576557.db2.gz BBMJTRGBWZGLAO-UHFFFAOYSA-N -1 1 434.498 5.168 50 10 IKCAMM CC[C@H](C)c1ccc(N2C(=O)/C(=C/c3cc(Cl)cc(Cl)c3[O-])C(=O)NC2=S)cc1 ZINC000009295831 536021914 /nfs/dbraw/zinc/02/19/14/536021914.db2.gz ZIQIAFZHIZZHMR-UJFYRASASA-N -1 1 449.359 5.044 50 10 IKCAMM Cc1ccc(S(=O)(=O)[N-]c2cc(SCc3ccccc3)c(O)c3ccccc23)cc1 ZINC000001120348 555637331 /nfs/dbraw/zinc/63/73/31/555637331.db2.gz GXZYFDRDXGRSHJ-UHFFFAOYSA-N -1 1 435.570 5.947 50 10 IKCAMM Cc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2cc(Br)ccc2[O-])cc1 ZINC000008426561 556168831 /nfs/dbraw/zinc/16/88/31/556168831.db2.gz CBEDKEKWWBISMC-NZQKXSOJSA-N -1 1 435.321 5.705 50 10 IKCAMM CCCCOC(=O)c1cc(N=Cc2c(C)[n-]n(-c3ccc(C)c(C)c3)c2=O)ccc1Cl ZINC000008430282 556170297 /nfs/dbraw/zinc/17/02/97/556170297.db2.gz CSGUIFFUIUTYRG-STZFKDTASA-N -1 1 439.943 5.632 50 10 IKCAMM O=S(=O)([N-]c1cc(Sc2ccc(Cl)cc2)c(O)c2ccccc12)c1ccccc1 ZINC000008439324 556175425 /nfs/dbraw/zinc/17/54/25/556175425.db2.gz RKOKSAIBXCGBBL-UHFFFAOYSA-N -1 1 441.961 6.151 50 10 IKCAMM O=C1C=CC(Oc2ncc(Cl)cc2Cl)=CC1=NNc1ccc(S(=O)(=O)[O-])cc1 ZINC000013764613 556302500 /nfs/dbraw/zinc/30/25/00/556302500.db2.gz QLHWIBPKQCTJTH-QURGRASLSA-N -1 1 440.264 5.548 50 10 IKCAMM O=C1[N-]C(=S)S/C1=C\c1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl ZINC000013940295 556337997 /nfs/dbraw/zinc/33/79/97/556337997.db2.gz KTDOXJNQLKAOJL-UUASQNMZSA-N -1 1 430.765 5.715 50 10 IKCAMM Cc1ccc([C@@H]2c3ccccc3OC(c3cccs3)=C2C=C2SC(=S)[N-]C2=O)cc1 ZINC000013304041 556502071 /nfs/dbraw/zinc/50/20/71/556502071.db2.gz XRSJPTLZINOZRY-DMMSUNFISA-N -1 1 447.606 6.024 50 10 IKCAMM Cc1ccccc1[C@@H]1c2ccccc2OC(c2ccccc2)=C1C=C1SC(=S)[N-]C1=O ZINC000013305625 556502435 /nfs/dbraw/zinc/50/24/35/556502435.db2.gz FPYPMIFTPVAAGV-UAPYWLNTSA-N -1 1 441.577 5.962 50 10 IKCAMM CC[C@H](C)c1ccccc1OCCOc1ccc(C=C2SC(=S)[N-]C2=O)cc1OC ZINC000015800274 556552703 /nfs/dbraw/zinc/55/27/03/556552703.db2.gz IPDYYBGSVUHKOB-JTMDUIFQSA-N -1 1 443.590 5.155 50 10 IKCAMM CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000016689041 556627095 /nfs/dbraw/zinc/62/70/95/556627095.db2.gz UILKPMXCCDFHLI-MFOYZWKCSA-N -1 1 440.373 5.460 50 10 IKCAMM [O-]c1ccc(Br)cc1[C@H]1Oc2ccccc2[C@H]2CC(c3ccc(F)cc3)=NN21 ZINC000025572796 557215137 /nfs/dbraw/zinc/21/51/37/557215137.db2.gz IEFJFGHRKIGBDM-DENIHFKCSA-N -1 1 439.284 5.536 50 10 IKCAMM CC(=O)Nc1c(Oc2ccc(C(C)(C)C)cc2)cc([O-])c2c1C(=O)c1ccccc1C2=O ZINC000015083002 568637968 /nfs/dbraw/zinc/63/79/68/568637968.db2.gz ROLOLATYSNEFRM-UHFFFAOYSA-N -1 1 429.472 5.216 50 10 IKCAMM CCCCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)[N-]C2=O)cc1 ZINC000001759165 568905135 /nfs/dbraw/zinc/90/51/35/568905135.db2.gz IEGSWZFWHRCJIU-ZHZULCJRSA-N -1 1 435.574 5.618 50 10 IKCAMM [O-]c1ccc(Cl)cc1[C@@H]1Oc2ccccc2[C@H]2CC(c3ccc4ccccc4c3)=NN21 ZINC000025577460 568909803 /nfs/dbraw/zinc/90/98/03/568909803.db2.gz PWGZGULYMMNJJP-BVAGGSTKSA-N -1 1 426.903 6.441 50 10 IKCAMM Cc1ccc(S(=O)(=O)[N-]c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2cccnc12 ZINC000006721267 568962828 /nfs/dbraw/zinc/96/28/28/568962828.db2.gz GHNCLEMOWSJPEL-UHFFFAOYSA-N -1 1 426.582 5.645 50 10 IKCAMM CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCCCOc1ccc(C)cc1C ZINC000009957730 569574806 /nfs/dbraw/zinc/57/48/06/569574806.db2.gz JBVKXDZXUBHAJK-KGENOOAVSA-N -1 1 443.590 5.039 50 10 IKCAMM CC(C)COc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)[N-]C2=O)cc1 ZINC000001467445 555700845 /nfs/dbraw/zinc/70/08/45/555700845.db2.gz DIFWGBBHKSMEIJ-NDENLUEZSA-N -1 1 435.574 5.063 50 10 IKCAMM Cc1ccc([C@@H]2c3ccccc3OC(c3ccccc3)=C2C=C2SC(=S)[N-]C2=O)cc1 ZINC000002157395 555750625 /nfs/dbraw/zinc/75/06/25/555750625.db2.gz OMSYJNKSEPXPBZ-VKIDYWOHSA-N -1 1 441.577 5.962 50 10 IKCAMM Cc1ccccc1[C@H]1c2ccccc2OC(c2ccccc2)=C1C=C1SC(=S)[N-]C1=O ZINC000002268178 555764082 /nfs/dbraw/zinc/76/40/82/555764082.db2.gz FPYPMIFTPVAAGV-AMCKHAKVSA-N -1 1 441.577 5.962 50 10 IKCAMM O=S(=O)([N-]c1cc(SCc2ccccc2)c(O)c2ccccc12)c1ccc(F)cc1 ZINC000002856111 555841696 /nfs/dbraw/zinc/84/16/96/555841696.db2.gz YBFIWGGSPVJORF-UHFFFAOYSA-N -1 1 439.533 5.778 50 10 IKCAMM COc1ccc(S(=O)(=O)[N-]c2cc(Sc3ccccc3)c(O)c3ccccc23)cc1 ZINC000002858818 555843243 /nfs/dbraw/zinc/84/32/43/555843243.db2.gz ZYTRVLYRUQUXQS-UHFFFAOYSA-N -1 1 437.542 5.506 50 10 IKCAMM COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCc1c(Cl)cccc1Cl ZINC000002776517 556140464 /nfs/dbraw/zinc/14/04/64/556140464.db2.gz SAHHRWZSOAHXQW-PXNMLYILSA-N -1 1 426.346 5.070 50 10 IKCAMM O=C1[N-]C(=S)S/C1=C\c1ccc(OCCOc2ccc(C3CCCCC3)cc2)cc1 ZINC000002993756 556155838 /nfs/dbraw/zinc/15/58/38/556155838.db2.gz LRZHZROICVYVPX-JWGURIENSA-N -1 1 439.602 5.681 50 10 IKCAMM CCCCOC(=O)c1cc(N=Cc2c(C)[n-]n(-c3ccc(C)cc3)c2=O)ccc1Cl ZINC000008430291 556170289 /nfs/dbraw/zinc/17/02/89/556170289.db2.gz CAUWCQDDWTUZEM-ZHZULCJRSA-N -1 1 425.916 5.324 50 10 IKCAMM O=C1[N-]C(=S)S/C1=C/c1ccc(N2N=C(c3ccccc3)C[C@H]2c2ccccc2)cc1 ZINC000013739472 556298164 /nfs/dbraw/zinc/29/81/64/556298164.db2.gz DYHJHZBHOUOJLY-GQBVICOWSA-N -1 1 441.581 5.531 50 10 IKCAMM CCCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)[N-]C2=O)c(C)c1 ZINC000013647644 556544519 /nfs/dbraw/zinc/54/45/19/556544519.db2.gz CDILWFKTIULDHU-MOSHPQCFSA-N -1 1 435.574 5.125 50 10 IKCAMM CC[C@H](C)c1ccccc1OCCn1cc(C=C2SC(=S)[N-]C2=O)c2ccccc21 ZINC000015746798 556548551 /nfs/dbraw/zinc/54/85/51/556548551.db2.gz NFNRIUJBBWORJR-SITPEIFSSA-N -1 1 436.602 5.723 50 10 IKCAMM CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCc1c(Cl)cccc1Cl ZINC000015932146 556565402 /nfs/dbraw/zinc/56/54/02/556565402.db2.gz YWYKORKQJNKGSP-MFOYZWKCSA-N -1 1 440.373 5.460 50 10 IKCAMM O=C1[N-]N(c2ccccc2)C(=O)/C1=C/c1cn(Cc2cccc3ccccc32)c2ccccc12 ZINC000016183042 556587385 /nfs/dbraw/zinc/58/73/85/556587385.db2.gz IGOGGZBSBXGQKZ-YZSQISJMSA-N -1 1 443.506 5.304 50 10 IKCAMM [O-]c1ccc(Cl)cc1[C@@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccc(Cl)cc3)=NN21 ZINC000017265396 556674176 /nfs/dbraw/zinc/67/41/76/556674176.db2.gz DGBYBHFQPFLNJH-KNQAVFIVSA-N -1 1 445.733 6.595 50 10 IKCAMM CC(=Nc1cccc(OC(F)(F)F)c1)c1c(C)[n-]n(-c2nc3ccccc3s2)c1=O ZINC000100423135 557260561 /nfs/dbraw/zinc/26/05/61/557260561.db2.gz GSJCDBXPVSBGGL-BOPFTXTBSA-N -1 1 432.427 5.304 50 10 IKCAMM O=C1[N-]C(=S)S/C1=C\c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 ZINC000016406694 568888032 /nfs/dbraw/zinc/88/80/32/568888032.db2.gz YVKUMFSZMLLNJL-HMAPJEAMSA-N -1 1 433.554 5.333 50 10 IKCAMM COc1ccccc1Oc1c(C)oc2c(ccc([O-])c2CN(C)Cc2ccccc2)c1=O ZINC000002419074 569301794 /nfs/dbraw/zinc/30/17/94/569301794.db2.gz HOZBPQCXNCLROF-UHFFFAOYSA-N -1 1 431.488 5.240 50 10 biogenic IKCAMM O=C1[N-]C(=S)S/C1=C\c1cn(-c2ccccc2)nc1-c1ccc(C2CCCCC2)cc1 ZINC000008782188 569475752 /nfs/dbraw/zinc/47/57/52/569475752.db2.gz OCQBLFCFRWIMRF-JCMHNJIXSA-N -1 1 445.613 6.076 50 10 IKCAMM O=C1[N-]C(=S)S/C1=C/c1ccc(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)cc1 ZINC000008965098 569491336 /nfs/dbraw/zinc/49/13/36/569491336.db2.gz DYHJHZBHOUOJLY-WWOVWOHCSA-N -1 1 441.581 5.531 50 10 IKCAMM CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCCOc1ccccc1C(C)C ZINC000009762511 569566533 /nfs/dbraw/zinc/56/65/33/569566533.db2.gz ASJFTTCUOQKUOR-STZFKDTASA-N -1 1 443.590 5.155 50 10 IKCAMM O=C1[N-]N(c2ccccc2)C(=O)/C1=C\c1cn(Cc2cccc3ccccc32)c2ccccc12 ZINC000020523059 527082304 /nfs/dbraw/zinc/08/23/04/527082304.db2.gz IGOGGZBSBXGQKZ-ONUIUJJFSA-N -1 1 443.506 5.304 50 10 IKCAMM CCc1cc2c(=O)c(Oc3ccccc3F)c(C(F)(F)F)oc2c(CN(C)C)c1[O-] ZINC000001171752 555667339 /nfs/dbraw/zinc/66/73/39/555667339.db2.gz DIMLCRDMPLQZGM-UHFFFAOYSA-N -1 1 425.378 5.073 50 10 IKCAMM CCCCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)[N-]C2=O)cc1C ZINC000001774105 555713962 /nfs/dbraw/zinc/71/39/62/555713962.db2.gz ZQDJCWPDYLYZRD-STZFKDTASA-N -1 1 449.601 5.927 50 10 IKCAMM CC(C)CCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)[N-]C2=O)cc1 ZINC000001822589 555718721 /nfs/dbraw/zinc/71/87/21/555718721.db2.gz BPIQOSHXQWHSPF-STZFKDTASA-N -1 1 449.601 5.864 50 10 IKCAMM Cc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2cc(Br)ccc2[O-])cc1 ZINC000008426562 556168875 /nfs/dbraw/zinc/16/88/75/556168875.db2.gz CBEDKEKWWBISMC-NFBKMPQASA-N -1 1 435.321 5.705 50 10 IKCAMM [O-]c1ccc(Cl)cc1[C@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc(Cl)cc3)=NN21 ZINC000008426714 556169093 /nfs/dbraw/zinc/16/90/93/556169093.db2.gz DGBYBHFQPFLNJH-SIKLNZKXSA-N -1 1 445.733 6.595 50 10 IKCAMM CCCCOC(=O)c1cc(N=Cc2c(C)[n-]n(-c3cccc(Cl)c3)c2=O)ccc1Cl ZINC000008430306 556170206 /nfs/dbraw/zinc/17/02/06/556170206.db2.gz NKWYDFIVFJQEJW-UYRXBGFRSA-N -1 1 446.334 5.669 50 10 IKCAMM CCOC(=O)c1cc(N=Cc2c(C)[n-]n(-c3cccc4ccccc43)c2=O)ccc1Cl ZINC000008430622 556170498 /nfs/dbraw/zinc/17/04/98/556170498.db2.gz ZBTPHTNWEZSKFG-ZHZULCJRSA-N -1 1 433.895 5.388 50 10 IKCAMM CC(C)(C)c1ccc(OCCCOc2ccccc2C=C2SC(=S)[N-]C2=O)cc1 ZINC000015857087 556557913 /nfs/dbraw/zinc/55/79/13/556557913.db2.gz UNJBYDXKBMELBO-HMMYKYKNSA-N -1 1 427.591 5.321 50 10 IKCAMM Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(Cl)c(C(=O)OC(C)C)c1 ZINC000101112775 557256348 /nfs/dbraw/zinc/25/63/48/557256348.db2.gz SALDKHIGYLSUJX-WOJGMQOQSA-N -1 1 432.307 5.277 50 10 IKCAMM Cc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2cc(Br)ccc2[O-])cc1 ZINC000239284798 569268759 /nfs/dbraw/zinc/26/87/59/569268759.db2.gz CBEDKEKWWBISMC-REWPJTCUSA-N -1 1 435.321 5.705 50 10 IKCAMM CCCCc1cc(=O)oc2c1ccc([O-])c2CNc1ccc(OCc2ccccc2)cc1 ZINC000009411004 569531474 /nfs/dbraw/zinc/53/14/74/569531474.db2.gz RMILYSDKRSHCQY-UHFFFAOYSA-N -1 1 429.516 6.032 50 10 IKCAMM CC[C@@H](C)c1ccc(N2C(=O)/C(=C/c3cc(Cl)cc(Cl)c3[O-])C(=O)NC2=S)cc1 ZINC000009295830 132312985 /nfs/dbraw/zinc/31/29/85/132312985.db2.gz ZIQIAFZHIZZHMR-LKBVRNOZSA-N -1 1 449.359 5.044 50 10 IKCAMM Cc1cc(C=C2SC(=O)[N-]C2=O)c(C)n1-c1ccc(OCc2ccccc2Cl)cc1 ZINC000022215984 526094195 /nfs/dbraw/zinc/09/41/95/526094195.db2.gz QFFWVWUGHPOAKE-MTJSOVHGSA-N -1 1 438.936 5.650 50 10 IKCAMM O=C1[N-]C(=S)S/C1=C\c1cc(Cl)cc(Cl)c1OCc1ccccc1Cl ZINC000022229146 527057870 /nfs/dbraw/zinc/05/78/70/527057870.db2.gz QEVQIDLVUOPALG-NSIKDUERSA-N -1 1 430.765 5.715 50 10 IKCAMM Cc1ccc(S(=O)(=O)[N-]c2c3oc4c(c3c(O)c3ccccc32)C(=O)CC(C)(C)C4)cc1 ZINC000000948875 555588485 /nfs/dbraw/zinc/58/84/85/555588485.db2.gz KWARETICDNUJQX-UHFFFAOYSA-N -1 1 449.528 5.556 50 10 IKCAMM COc1ccc(C=C2SC(=S)[N-]C2=O)cc1OCc1ccc(Cl)cc1Cl ZINC000001001107 555600210 /nfs/dbraw/zinc/60/02/10/555600210.db2.gz ZIBHOTSXINAVRX-FRKPEAEDSA-N -1 1 426.346 5.070 50 10 IKCAMM COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCc1ccc(Cl)cc1Cl ZINC000001030953 555605589 /nfs/dbraw/zinc/60/55/89/555605589.db2.gz XBQKRMFAKYUPCX-FRKPEAEDSA-N -1 1 426.346 5.070 50 10 IKCAMM CCc1ccc(S(=O)(=O)[N-]c2cc(Sc3ccc(C)cc3)c(O)c3ccccc23)cc1 ZINC000002184841 555754893 /nfs/dbraw/zinc/75/48/93/555754893.db2.gz RKJSNLQXGWPWRU-UHFFFAOYSA-N -1 1 449.597 6.368 50 10 IKCAMM O=S(=O)([N-]c1cc(Sc2ccccc2)c(O)c2ccccc12)c1ccc(F)cc1 ZINC000002685361 555798806 /nfs/dbraw/zinc/79/88/06/555798806.db2.gz ZLHHOVZCOQHSGX-UHFFFAOYSA-N -1 1 425.506 5.637 50 10 IKCAMM CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCCCOc1ccccc1Cl ZINC000002878644 555853587 /nfs/dbraw/zinc/85/35/87/555853587.db2.gz PTEPAWVDCMNHIL-CPNJWEJPSA-N -1 1 449.981 5.075 50 10 IKCAMM O=C1[N-]C(=S)S/C1=C/C1=C(c2ccccc2)Oc2ccccc2[C@H]1c1ccccc1 ZINC000009235517 556263478 /nfs/dbraw/zinc/26/34/78/556263478.db2.gz SRJBWPHRVUAJIX-ONQWYEKWSA-N -1 1 427.550 5.654 50 10 IKCAMM Cc1ccccc1[C@@H]1c2ccccc2OC(c2cccs2)=C1C=C1SC(=S)[N-]C1=O ZINC000013304027 556502024 /nfs/dbraw/zinc/50/20/24/556502024.db2.gz RWBUMFPLCDRAEN-DMMSUNFISA-N -1 1 447.606 6.024 50 10 IKCAMM Cc1ccc([C@H]2c3ccccc3OC(c3cccs3)=C2C=C2SC(=S)[N-]C2=O)cc1 ZINC000013304036 556502067 /nfs/dbraw/zinc/50/20/67/556502067.db2.gz XRSJPTLZINOZRY-MSTPFNHUSA-N -1 1 447.606 6.024 50 10 IKCAMM CC[C@@H](C)c1ccccc1OCCOc1ccc(C=C2SC(=S)[N-]C2=O)cc1OC ZINC000015800272 556552766 /nfs/dbraw/zinc/55/27/66/556552766.db2.gz IPDYYBGSVUHKOB-XWCAUFEOSA-N -1 1 443.590 5.155 50 10 IKCAMM COc1ccc(OCc2ccc(Cl)c(Cl)c2)c(C=C2SC(=S)[N-]C2=O)c1 ZINC000016212954 556591143 /nfs/dbraw/zinc/59/11/43/556591143.db2.gz APJAFADTUJZJAX-PXNMLYILSA-N -1 1 426.346 5.070 50 10 IKCAMM CCOc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)c(Cl)c(Br)c1[O-] ZINC000013915046 556662082 /nfs/dbraw/zinc/66/20/82/556662082.db2.gz HTHMFZRCEVNREC-NTEUORMPSA-N -1 1 435.705 5.013 50 10 IKCAMM Cc1cc(C=C2C(=O)[N-]C(=S)N(C3CCCCC3)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000017247404 557042058 /nfs/dbraw/zinc/04/20/58/557042058.db2.gz SDVQGNSTKALOJM-MOSHPQCFSA-N -1 1 441.984 5.547 50 10 IKCAMM [O-]c1ccc(Cl)cc1[C@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccco3)=NN21 ZINC000025559805 557214426 /nfs/dbraw/zinc/21/44/26/557214426.db2.gz DTJHCLKMMLTZFG-OXQOHEQNSA-N -1 1 445.700 5.643 50 10 IKCAMM CCCOC(=O)c1cc(N=Cc2c(C)[n-]n(-c3ccc(Cl)cc3)c2=O)ccc1Cl ZINC000101114059 557256546 /nfs/dbraw/zinc/25/65/46/557256546.db2.gz DUMFVJKCNCKGGH-LDADJPATSA-N -1 1 432.307 5.279 50 10 IKCAMM CCCCOC(=O)c1cc(N=Cc2c(C)[n-]n(-c3cccc(Cl)c3)c2=O)ccc1Cl ZINC000101128816 557261470 /nfs/dbraw/zinc/26/14/70/557261470.db2.gz NKWYDFIVFJQEJW-CPNJWEJPSA-N -1 1 446.334 5.669 50 10 IKCAMM Cc1cc(OCCn2cc(C=C3SC(=S)[N-]C3=O)c3ccccc32)ccc1Cl ZINC000001249084 568774963 /nfs/dbraw/zinc/77/49/63/568774963.db2.gz FUHFTQRJQMAWRL-ODLFYWEKSA-N -1 1 428.966 5.171 50 10 IKCAMM [O-]c1c([C@@H](c2ccccn2)N2CCN(c3ccccc3F)CC2)cc(Cl)c2cccnc12 ZINC000020192797 569355765 /nfs/dbraw/zinc/35/57/65/569355765.db2.gz SCQQYALPWAEOLD-DEOSSOPVSA-N -1 1 448.929 5.040 50 10 IKCAMM COc1ccc(S(=O)(=O)[N-]c2cc(SCc3ccco3)c(O)c3ccccc23)cc1 ZINC000008870758 569480632 /nfs/dbraw/zinc/48/06/32/569480632.db2.gz MHIMKKNHURMTHH-UHFFFAOYSA-N -1 1 441.530 5.240 50 10 IKCAMM CCCCOc1ccc(NCc2c([O-])ccc3c(C)c(Cc4ccccc4)c(=O)oc32)cc1 ZINC000008915102 569485523 /nfs/dbraw/zinc/48/55/23/569485523.db2.gz POCSELGLXFTABY-UHFFFAOYSA-N -1 1 443.543 6.189 50 10 IKCAMM CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCCCOc1cccc(C)c1C ZINC000008916009 569485704 /nfs/dbraw/zinc/48/57/04/569485704.db2.gz UBCRPLDWWZQQPF-KGENOOAVSA-N -1 1 443.590 5.039 50 10 IKCAMM CCCc1cc(=O)oc2c(C)c([O-])c(CNc3ccc(OCc4ccccc4)cc3)cc12 ZINC000009410741 569531379 /nfs/dbraw/zinc/53/13/79/569531379.db2.gz TVGCATFPXLVMJA-UHFFFAOYSA-N -1 1 429.516 5.951 50 10 IKCAMM Cc1ccc(C(C)C)c(OCCn2cc(C=C3SC(=S)[N-]C3=O)c3ccccc32)c1 ZINC000009554233 569546807 /nfs/dbraw/zinc/54/68/07/569546807.db2.gz MAVHSDMBBHRRHE-XKZIYDEJSA-N -1 1 436.602 5.641 50 10 IKCAMM COc1ccc(C=C2SC(=S)[N-]C2=O)cc1OCc1ccc(Cl)cc1Cl ZINC000018173667 523430115 /nfs/dbraw/zinc/43/01/15/523430115.db2.gz ZIBHOTSXINAVRX-APSNUPSMSA-N -1 1 426.346 5.070 50 10 IKCAMM O=C1[N-]C(=S)S/C1=C\C1=C(c2ccccc2)Oc2ccccc2[C@H]1c1ccccc1 ZINC000002157383 527057706 /nfs/dbraw/zinc/05/77/06/527057706.db2.gz SRJBWPHRVUAJIX-PHCAOYFPSA-N -1 1 427.550 5.654 50 10 IKCAMM CN(C)Cc1c([O-])ccc2c(=O)c(-c3ccc(Cl)cc3Cl)c(C(F)(F)F)oc21 ZINC000000944289 555587537 /nfs/dbraw/zinc/58/75/37/555587537.db2.gz GHOHWHCXCLPJEI-UHFFFAOYSA-N -1 1 432.225 5.553 50 10 IKCAMM O=C1[N-]C(=S)S/C1=C/c1cn(CCCOc2ccc(Cl)cc2)c2ccccc12 ZINC000002847960 555837993 /nfs/dbraw/zinc/83/79/93/555837993.db2.gz PPPDRMYWVKHNBJ-XDHOZWIPSA-N -1 1 428.966 5.253 50 10 IKCAMM CC[C@H](C)c1ccccc1OCCCOc1ccccc1C=C1SC(=S)[N-]C1=O ZINC000002878437 555853611 /nfs/dbraw/zinc/85/36/11/555853611.db2.gz MLZGSZHFKOVLGO-WASCAKKMSA-N -1 1 427.591 5.537 50 10 IKCAMM Cc1ccc(C)c(OCCCOc2ccc(Cl)cc2C=C2SC(=S)[N-]C2=O)c1 ZINC000002882524 555856266 /nfs/dbraw/zinc/85/62/66/555856266.db2.gz FYIHDLFPJFRKEO-XDHOZWIPSA-N -1 1 433.982 5.294 50 10 IKCAMM COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCCSc1ccc(Cl)cc1 ZINC000002994002 555875734 /nfs/dbraw/zinc/87/57/34/555875734.db2.gz QMKOTDCLNMEGRK-BOPFTXTBSA-N -1 1 437.995 5.009 50 10 IKCAMM COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cc(Cl)ccc2[O-])cc1 ZINC000006925002 556110847 /nfs/dbraw/zinc/11/08/47/556110847.db2.gz HVUGFBRDTPAFJP-NFBKMPQASA-N -1 1 441.314 5.950 50 10 IKCAMM O=C1[N-]C(=S)S/C1=C\c1cccc(OCCOc2ccc(C3CCCCC3)cc2)c1 ZINC000002994020 556156174 /nfs/dbraw/zinc/15/61/74/556156174.db2.gz GISPXPHBFZWEEI-JWGURIENSA-N -1 1 439.602 5.681 50 10 IKCAMM CCCOC(=O)c1cc(N=Cc2c(C)[n-]n(-c3cccc(Cl)c3)c2=O)ccc1Cl ZINC000008430143 556170216 /nfs/dbraw/zinc/17/02/16/556170216.db2.gz SOYYBYPSEQRXKI-PDGQHHTCSA-N -1 1 432.307 5.279 50 10 IKCAMM Cc1ccc(Sc2cc([N-]S(=O)(=O)c3ccccc3)c3ccccc3c2O)c(C)c1 ZINC000008439321 556175522 /nfs/dbraw/zinc/17/55/22/556175522.db2.gz HKHPFYLQZIDRID-UHFFFAOYSA-N -1 1 435.570 6.114 50 10 IKCAMM Cc1oc2c(ccc([O-])c2CN(C)Cc2ccc(N(C)C)cc2)c(=O)c1-c1ccccc1 ZINC000032869424 556457589 /nfs/dbraw/zinc/45/75/89/556457589.db2.gz RMIKHNJIHDABPZ-UHFFFAOYSA-N -1 1 428.532 5.172 50 10 IKCAMM O=C1[N-]C(=S)S/C1=C\c1cc(Br)ccc1OCc1ccc(Cl)cc1 ZINC000015055792 556490189 /nfs/dbraw/zinc/49/01/89/556490189.db2.gz JNHZREPELSPHDX-NVNXTCNLSA-N -1 1 440.771 5.170 50 10 IKCAMM Cc1ccccc1[C@H]1c2ccccc2OC(c2cccs2)=C1C=C1SC(=S)[N-]C1=O ZINC000013304022 556502042 /nfs/dbraw/zinc/50/20/42/556502042.db2.gz RWBUMFPLCDRAEN-MSTPFNHUSA-N -1 1 447.606 6.024 50 10 IKCAMM CC(C)(C)c1ccc(OCCn2cc(C=C3SC(=S)[N-]C3=O)c3ccccc32)cc1 ZINC000013402351 556504450 /nfs/dbraw/zinc/50/44/50/556504450.db2.gz DAQGPZVYZXMDEA-KGENOOAVSA-N -1 1 436.602 5.507 50 10 IKCAMM Cc1cc(OCCOc2ccc(Cl)cc2C=C2SC(=S)[N-]C2=O)ccc1Cl ZINC000015800523 556553087 /nfs/dbraw/zinc/55/30/87/556553087.db2.gz IYVQNMACOBTVQJ-YVLHZVERSA-N -1 1 440.373 5.248 50 10 IKCAMM O=C1[N-]C(=S)N(Cc2ccccc2)C(=O)C1=Cc1c2ccccc2[nH]c1-c1ccccc1 ZINC000016972945 556651744 /nfs/dbraw/zinc/65/17/44/556651744.db2.gz UJKYIIBCDSZFTA-RCCKNPSSSA-N -1 1 437.524 5.502 50 10 IKCAMM O=S(=O)([N-]c1cc(-c2c(O)ccc3ccccc32)c(O)c2ccccc12)c1ccccc1 ZINC000003123840 556839708 /nfs/dbraw/zinc/83/97/08/556839708.db2.gz JLHQSSKCNONIFX-UHFFFAOYSA-N -1 1 441.508 5.872 50 10 IKCAMM CCOC(=O)c1cc(N=Cc2c(C)[n-]n(-c3cccc4ccccc43)c2=O)ccc1Cl ZINC000101113838 557256358 /nfs/dbraw/zinc/25/63/58/557256358.db2.gz ZBTPHTNWEZSKFG-XSFVSMFZSA-N -1 1 433.895 5.388 50 10 IKCAMM CCCCOC(=O)c1cc(N=Cc2c(C)[n-]n(-c3ccc(C)c(C)c3)c2=O)ccc1Cl ZINC000101114215 557256593 /nfs/dbraw/zinc/25/65/93/557256593.db2.gz CSGUIFFUIUTYRG-KGENOOAVSA-N -1 1 439.943 5.632 50 10 IKCAMM CCCOC(=O)c1cc(N=Cc2c(C)[n-]n(-c3cccc(Cl)c3)c2=O)ccc1Cl ZINC000101114371 557256634 /nfs/dbraw/zinc/25/66/34/557256634.db2.gz SOYYBYPSEQRXKI-LDADJPATSA-N -1 1 432.307 5.279 50 10 IKCAMM O=C1[N-]N(c2ccc(Br)cc2)C(=O)/C1=C\c1c2ccccc2cc2ccccc21 ZINC000000910375 568636877 /nfs/dbraw/zinc/63/68/77/568636877.db2.gz LXLQSUMYPMUOSR-HMAPJEAMSA-N -1 1 443.300 5.217 50 10 IKCAMM Cc1cc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)[N-]C2=O)ccc1OC(C)C ZINC000001296592 568778782 /nfs/dbraw/zinc/77/87/82/568778782.db2.gz KFYIFMFAWHQPLY-NDENLUEZSA-N -1 1 435.574 5.535 50 10 IKCAMM CCCn1c2ccccc2nc1NCc1cc(Br)cc(Br)c1[O-] ZINC000001310278 568779418 /nfs/dbraw/zinc/77/94/18/568779418.db2.gz BPVKCROQYPSVMS-UHFFFAOYSA-N -1 1 439.151 5.289 50 10 IKCAMM COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2cc(Cl)ccc2[O-])cc1 ZINC000239309789 569268778 /nfs/dbraw/zinc/26/87/78/569268778.db2.gz HVUGFBRDTPAFJP-REWPJTCUSA-N -1 1 441.314 5.950 50 10 IKCAMM Cc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@H]3c2cc(Br)ccc2[O-])cc1 ZINC000239284797 569268801 /nfs/dbraw/zinc/26/88/01/569268801.db2.gz CBEDKEKWWBISMC-OFNKIYASSA-N -1 1 435.321 5.705 50 10 IKCAMM COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@H]3c2cc(Cl)ccc2[O-])cc1 ZINC000239309787 569268827 /nfs/dbraw/zinc/26/88/27/569268827.db2.gz HVUGFBRDTPAFJP-OFNKIYASSA-N -1 1 441.314 5.950 50 10 IKCAMM [O-]c1c([C@H](c2ccccn2)N2CCN(c3ccccc3F)CC2)cc(Cl)c2cccnc12 ZINC000020192794 569355795 /nfs/dbraw/zinc/35/57/95/569355795.db2.gz SCQQYALPWAEOLD-XMMPIXPASA-N -1 1 448.929 5.040 50 10 IKCAMM CCc1cc2c(=O)c(-c3nc4ccccc4s3)c(C(F)(F)F)oc2c(CN(C)C)c1[O-] ZINC000020395249 569363447 /nfs/dbraw/zinc/36/34/47/569363447.db2.gz AMMYPDPRRHQRTJ-UHFFFAOYSA-N -1 1 448.466 5.418 50 10 IKCAMM CCCCOC(=O)c1cc(N=Cc2c(C)[n-]n(-c3ccc(Cl)cc3)c2=O)ccc1Cl ZINC000095471601 569372036 /nfs/dbraw/zinc/37/20/36/569372036.db2.gz QXDMDMAJERMSLC-CPNJWEJPSA-N -1 1 446.334 5.669 50 10 IKCAMM O=C1Nc2ccc(S(=O)(=O)[N-]c3ccc(/N=N/c4ccccc4)cc3)c3cccc1c23 ZINC000008871953 569480910 /nfs/dbraw/zinc/48/09/10/569480910.db2.gz ZLQYAKAMELZSDB-OCEACIFDSA-N -1 1 428.473 5.622 50 10 IKCAMM Cc1ccc(Sc2cc([N-]S(=O)(=O)c3cc(C)ccc3C)c3ccccc3c2O)cc1 ZINC000008974177 569492859 /nfs/dbraw/zinc/49/28/59/569492859.db2.gz IBVJGFHISQVSFV-UHFFFAOYSA-N -1 1 449.597 6.423 50 10 IKCAMM CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCCOc1ccc(C(C)C)cc1 ZINC000009762852 569566481 /nfs/dbraw/zinc/56/64/81/569566481.db2.gz RTENLVZXVLBMLR-STZFKDTASA-N -1 1 443.590 5.155 50 10 IKCAMM Nc1ccc2cc(S(=O)(=O)[O-])cc(O)c2c1/N=N/c1ccc(Cl)cc1C(F)(F)F ZINC000038609739 569588088 /nfs/dbraw/zinc/58/80/88/569588088.db2.gz QUNVBZBEOIMRIE-WCWDXBQESA-N -1 1 445.806 5.462 50 10 IKCAMM Cc1ccc(Sc2cc([N-]S(=O)(=O)c3ccc(F)cc3)c3ccccc3c2O)cc1 ZINC000000944519 555587526 /nfs/dbraw/zinc/58/75/26/555587526.db2.gz MTKASAHPYCJSHN-UHFFFAOYSA-N -1 1 439.533 5.945 50 10 IKCAMM CN(C)Cc1c([O-])ccc2c(=O)c(Oc3ccc4ccccc4c3)c(C(F)(F)F)oc21 ZINC000000947508 555588238 /nfs/dbraw/zinc/58/82/38/555588238.db2.gz ZLDPDHWNKCMIBH-UHFFFAOYSA-N -1 1 429.394 5.525 50 10 biogenic IKCAMM COc1ccc(NCc2c3c(cc(I)c2[O-])oc2c3CCCC2)cc1 ZINC000002157741 555750585 /nfs/dbraw/zinc/75/05/85/555750585.db2.gz YGUZSUKAIQRSBP-UHFFFAOYSA-N -1 1 449.288 5.243 50 10 IKCAMM Cc1ccc(C(C)C)c(OCCCOc2ccccc2C=C2SC(=S)[N-]C2=O)c1 ZINC000002874214 555851175 /nfs/dbraw/zinc/85/11/75/555851175.db2.gz BLVVBUPCBFFGCT-KGENOOAVSA-N -1 1 427.591 5.455 50 10 IKCAMM O=C1[N-]C(=S)S/C1=C\c1ccccc1OCCOc1ccc(C2CCCCC2)cc1 ZINC000002993810 555875790 /nfs/dbraw/zinc/87/57/90/555875790.db2.gz ZLNVGKCCNRAMDP-JWGURIENSA-N -1 1 439.602 5.681 50 10 IKCAMM Cc1cc(Oc2c(=O)c3ccc([O-])c(CN(C)C)c3oc2C(F)(F)F)cc(C)c1Cl ZINC000006162990 556079189 /nfs/dbraw/zinc/07/91/89/556079189.db2.gz CQBMJPKTEQSHNO-UHFFFAOYSA-N -1 1 441.833 5.642 50 10 IKCAMM CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCc1ccc(Cl)cc1Cl ZINC000003011910 556155524 /nfs/dbraw/zinc/15/55/24/556155524.db2.gz GGWIDFRWAMXJIJ-CAOOACKPSA-N -1 1 440.373 5.460 50 10 IKCAMM O=C1[N-]C(=S)S/C1=C\C1=C(c2ccccc2)Oc2ccccc2[C@@H]1c1ccccc1 ZINC000002157377 556799339 /nfs/dbraw/zinc/79/93/39/556799339.db2.gz SRJBWPHRVUAJIX-GYZZIOIESA-N -1 1 427.550 5.654 50 10 IKCAMM [O-]c1ccc(Cl)cc1[C@@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccco3)=NN21 ZINC000025559794 557214353 /nfs/dbraw/zinc/21/43/53/557214353.db2.gz DTJHCLKMMLTZFG-JXFKEZNVSA-N -1 1 445.700 5.643 50 10 IKCAMM [O-]c1ccc(Cl)cc1[C@@H]1Oc2c(Cl)cc(Cl)cc2[C@@H]2CC(c3ccccc3)=NN21 ZINC000025558719 557214367 /nfs/dbraw/zinc/21/43/67/557214367.db2.gz VGXKXBKMGRGZBW-UGKGYDQZSA-N -1 1 445.733 6.595 50 10 IKCAMM [O-]c1ccc(Cl)cc1[C@@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccco3)=NN21 ZINC000025559801 557214453 /nfs/dbraw/zinc/21/44/53/557214453.db2.gz DTJHCLKMMLTZFG-UZLBHIALSA-N -1 1 445.700 5.643 50 10 IKCAMM [O-]c1ccc(Br)cc1[C@@H]1Oc2ccccc2[C@H]2CC(c3ccc(F)cc3)=NN21 ZINC000025572788 557215078 /nfs/dbraw/zinc/21/50/78/557215078.db2.gz IEFJFGHRKIGBDM-KNQAVFIVSA-N -1 1 439.284 5.536 50 10 IKCAMM CN(Cc1ccccc1)Cc1c([O-])ccc2c(=O)c(-c3ccccc3)c(C(F)(F)F)oc21 ZINC000001778909 562924698 /nfs/dbraw/zinc/92/46/98/562924698.db2.gz FMNVZXJQKLMQJD-UHFFFAOYSA-N -1 1 439.433 5.816 50 10 IKCAMM CCCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)[N-]C2=O)cc1C ZINC000001895540 568917811 /nfs/dbraw/zinc/91/78/11/568917811.db2.gz NYCMZZXCTNBDOW-MOSHPQCFSA-N -1 1 435.574 5.537 50 10 IKCAMM O=S(=O)([N-]c1ccc(O)c(-c2c(O)ccc3ccccc32)c1)c1cccc2ccccc21 ZINC000002840927 569423354 /nfs/dbraw/zinc/42/33/54/569423354.db2.gz WCPGYXNIBIXOHB-UHFFFAOYSA-N -1 1 441.508 5.872 50 10 IKCAMM CC(=C\c1ccccc1)/C=C1\SC(=S)N([N-]C(=O)c2ccc(Cl)cc2Cl)C1=O ZINC000009233980 569513897 /nfs/dbraw/zinc/51/38/97/569513897.db2.gz NBXBQJVEQUIJJQ-YZXVBUGESA-N -1 1 449.384 5.486 50 10 IKCAMM S=C(NN=c1nnc(-c2ccccc2)c(-c2ccccc2)[n-]1)Nc1ccc(Cl)cc1 ZINC000000642502 555518946 /nfs/dbraw/zinc/51/89/46/555518946.db2.gz SYIOTGPTRFOMQH-UHFFFAOYSA-N -1 1 432.940 5.173 50 10 IKCAMM CC[C@@H](C)c1ccccc1OCCCOc1ccccc1C=C1SC(=S)[N-]C1=O ZINC000002878435 555853564 /nfs/dbraw/zinc/85/35/64/555853564.db2.gz MLZGSZHFKOVLGO-GXPOEHQZSA-N -1 1 427.591 5.537 50 10 IKCAMM O=C1[N-]C(=S)S/C1=C/c1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl ZINC000002965842 555868602 /nfs/dbraw/zinc/86/86/02/555868602.db2.gz KTDOXJNQLKAOJL-GIDUJCDVSA-N -1 1 430.765 5.715 50 10 IKCAMM COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cc(Cl)ccc2[O-])cc1 ZINC000006924968 556110889 /nfs/dbraw/zinc/11/08/89/556110889.db2.gz HVUGFBRDTPAFJP-NZQKXSOJSA-N -1 1 441.314 5.950 50 10 IKCAMM CCCOC(=O)c1cc(N=Cc2c(C)[n-]n(-c3ccc(Cl)cc3)c2=O)ccc1Cl ZINC000008430538 556170470 /nfs/dbraw/zinc/17/04/70/556170470.db2.gz DUMFVJKCNCKGGH-PDGQHHTCSA-N -1 1 432.307 5.279 50 10 IKCAMM COc1cc(OC)c(NCc2c([O-])ccc3c(-c4ccccc4)cc(=O)oc32)cc1Cl ZINC000008738893 556205393 /nfs/dbraw/zinc/20/53/93/556205393.db2.gz FWRXVJNLZAGDCZ-UHFFFAOYSA-N -1 1 437.879 5.448 50 10 IKCAMM O=C1[N-]C(=S)N(C2CCCCC2)C(=O)C1=Cc1cn(Cc2ccccc2)c2ccccc12 ZINC000013765764 556302769 /nfs/dbraw/zinc/30/27/69/556302769.db2.gz SFPQFFFBGIKXAJ-JCMHNJIXSA-N -1 1 443.572 5.489 50 10 IKCAMM [O-]c1ccc(Cl)cc1[C@@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc(Cl)cc3)=NN21 ZINC000017265391 556674218 /nfs/dbraw/zinc/67/42/18/556674218.db2.gz DGBYBHFQPFLNJH-UGKGYDQZSA-N -1 1 445.733 6.595 50 10 IKCAMM CC(C)c1ccc(CSc2nnc(SCC(=O)c3ccc([O-])c(O)c3)s2)cc1 ZINC000023597971 557100529 /nfs/dbraw/zinc/10/05/29/557100529.db2.gz QJCPHDCJSVJFNR-UHFFFAOYSA-N -1 1 432.592 5.340 50 10 IKCAMM [O-]c1ccc(Cl)cc1[C@@H]1Oc2c(Cl)cc(Cl)cc2[C@H]2CC(c3ccccc3)=NN21 ZINC000025558728 557214400 /nfs/dbraw/zinc/21/44/00/557214400.db2.gz VGXKXBKMGRGZBW-KNQAVFIVSA-N -1 1 445.733 6.595 50 10 IKCAMM [O-]c1ccc(Cl)cc1[C@H]1Oc2c(Cl)cc(Cl)cc2[C@H]2CC(c3ccccc3)=NN21 ZINC000025558733 557214458 /nfs/dbraw/zinc/21/44/58/557214458.db2.gz VGXKXBKMGRGZBW-DENIHFKCSA-N -1 1 445.733 6.595 50 10 IKCAMM [O-]c1ccc(Br)cc1[C@@H]1Oc2ccccc2[C@@H]2CC(c3ccc(F)cc3)=NN21 ZINC000025572778 557215124 /nfs/dbraw/zinc/21/51/24/557215124.db2.gz IEFJFGHRKIGBDM-UGKGYDQZSA-N -1 1 439.284 5.536 50 10 IKCAMM Cc1[n-]n(-c2cccc3ccccc32)c(=O)c1C=Nc1ccc(Cl)c(C(=O)OC(C)C)c1 ZINC000101113840 557256188 /nfs/dbraw/zinc/25/61/88/557256188.db2.gz PIHJZCAHTZZOIQ-KGENOOAVSA-N -1 1 447.922 5.777 50 10 IKCAMM CCCCOC(=O)c1cc(N=Cc2c(C)[n-]n(-c3ccc(C)cc3)c2=O)ccc1Cl ZINC000101114194 557256652 /nfs/dbraw/zinc/25/66/52/557256652.db2.gz CAUWCQDDWTUZEM-XSFVSMFZSA-N -1 1 425.916 5.324 50 10 IKCAMM Cc1cc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)[N-]C2=O)ccc1OCC(C)C ZINC000001159640 568664155 /nfs/dbraw/zinc/66/41/55/568664155.db2.gz ROVNKHKMAMTMCL-MTJSOVHGSA-N -1 1 449.601 5.371 50 10 IKCAMM Cc1cc(C=C2C(=O)[N-]C(=S)N(CCC3=CCCCC3)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000001276418 568775672 /nfs/dbraw/zinc/77/56/72/568775672.db2.gz AVIBXWZPBFDVDN-KQWNVCNZSA-N -1 1 447.604 5.331 50 10 IKCAMM Cc1ccc(Sc2cc([N-]S(=O)(=O)c3ccc(C)cc3)c3ccccc3c2O)cc1 ZINC000006142734 568845361 /nfs/dbraw/zinc/84/53/61/568845361.db2.gz NEVBVXINQDYYEK-UHFFFAOYSA-N -1 1 435.570 6.114 50 10 IKCAMM COc1cc(C=C2SC(=S)[N-]C2=O)cc(Cl)c1OCc1cccc2ccccc21 ZINC000016195678 568872450 /nfs/dbraw/zinc/87/24/50/568872450.db2.gz DMBKIXDEHSKJIA-ODLFYWEKSA-N -1 1 441.961 5.570 50 10 IKCAMM [O-]c1ccc(Cl)cc1[C@@H]1Oc2ccccc2[C@@H]2CC(c3ccc4ccccc4c3)=NN21 ZINC000025577448 568909889 /nfs/dbraw/zinc/90/98/89/568909889.db2.gz PWGZGULYMMNJJP-OZXSUGGESA-N -1 1 426.903 6.441 50 10 IKCAMM [O-]c1ccc(Cl)cc1[C@H]1Oc2ccccc2[C@H]2CC(c3ccc4ccccc4c3)=NN21 ZINC000025577465 568909895 /nfs/dbraw/zinc/90/98/95/568909895.db2.gz PWGZGULYMMNJJP-ZEQKJWHPSA-N -1 1 426.903 6.441 50 10 IKCAMM CC(C)n1c2ccccc2nc1NCc1cc(Br)cc(Br)c1[O-] ZINC000008984928 569494791 /nfs/dbraw/zinc/49/47/91/569494791.db2.gz ZVOARMGJDMNFMD-UHFFFAOYSA-N -1 1 439.151 5.460 50 10 IKCAMM COc1ccc(-c2c(C)oc3c(ccc([O-])c3CN(C)Cc3ccccc3)c2=O)cc1OC ZINC000009065644 569499684 /nfs/dbraw/zinc/49/96/84/569499684.db2.gz HERFLOACOIJPFO-UHFFFAOYSA-N -1 1 445.515 5.123 50 10 biogenic IKCAMM O=S(=O)([O-])c1cccc(N=Nc2cc(Oc3ncc(Cl)cc3Cl)ccc2O)c1 ZINC000009183445 569509874 /nfs/dbraw/zinc/50/98/74/569509874.db2.gz HACAJBRWHYOXLN-QURGRASLSA-N -1 1 440.264 5.548 50 10 IKCAMM COc1ccc2nc(Sc3ccc(Cl)cc3)c(C=C3SC(=S)[N-]C3=O)cc2c1 ZINC000009310220 569521740 /nfs/dbraw/zinc/52/17/40/569521740.db2.gz ZULXOHAWSSQVKL-YVLHZVERSA-N -1 1 444.990 5.537 50 10 IKCAMM CN(C)Cc1c([O-])ccc2c(=O)c(-c3ccc(Br)cc3)c(C(F)(F)F)oc21 ZINC000009359756 569525690 /nfs/dbraw/zinc/52/56/90/569525690.db2.gz HNPIVADSJGVXBX-UHFFFAOYSA-N -1 1 442.231 5.009 50 10 IKCAMM