smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(Nc2nn3c(c2NC(=O)c2ccc(C)cc2)N=C(C)CC3=O)cc1 ZINC000035671227 557619596 /nfs/dbraw/zinc/61/95/96/557619596.db2.gz ZCRCEBBZSHLPKN-UHFFFAOYSA-N 0 2 403.442 4.332 40 0 HIABLN COc1ccc(Nc2[nH]n3c(nc(C)cc3=O)c2NC(=O)c2ccc(C)cc2)cc1 ZINC000035671227 557619599 /nfs/dbraw/zinc/61/95/99/557619599.db2.gz ZCRCEBBZSHLPKN-UHFFFAOYSA-N 0 2 403.442 4.332 40 0 HIABLN Cc1cc(S(=O)(=O)Nc2ccccc2O)c(Br)cc1Br ZINC000054363032 558867817 /nfs/dbraw/zinc/86/78/17/558867817.db2.gz BEXNBYHJYMILJO-UHFFFAOYSA-N 0 2 421.110 4.026 40 0 HIABLN Cc1cc(C)c(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c(C)c1 ZINC000054360543 558867874 /nfs/dbraw/zinc/86/78/74/558867874.db2.gz ARPRKNDNKQXMIM-UHFFFAOYSA-N 0 2 401.513 4.121 40 0 HIABLN CCOC(=O)c1c(NS(=O)(=O)c2cc(C)c(C)cc2OC)sc2c1CCCC2 ZINC000072414575 558978251 /nfs/dbraw/zinc/97/82/51/558978251.db2.gz OBWUASNWJAVHIA-UHFFFAOYSA-N 0 2 423.556 4.230 40 0 HIABLN Cc1nc(/C=C/C(=O)N2CCCC[C@H]2c2csc(Nc3ncccn3)n2)cs1 ZINC000585291340 559123747 /nfs/dbraw/zinc/12/37/47/559123747.db2.gz NUZKUHMJLSYTPZ-MOEXGYKKSA-N 0 2 412.544 4.209 40 0 HIABLN Cc1ccnn1[C@H](C)c1nnc(Nc2ccn(Cc3c(F)cccc3Cl)n2)s1 ZINC000002730104 568931612 /nfs/dbraw/zinc/93/16/12/568931612.db2.gz XGAXEGRGWNYNKE-GFCCVEGCSA-N 0 2 417.901 4.433 40 0 HIABLN COC(=O)c1c(NS(=O)(=O)c2cc(Cl)ccc2Cl)sc2c1CCC2 ZINC000408628053 557561407 /nfs/dbraw/zinc/56/14/07/557561407.db2.gz SFJQWDLMVVHHHC-UHFFFAOYSA-N 0 2 406.312 4.131 40 0 HIABLN CCOc1cc(C[NH2+]CCC[NH+]2CCOCC2)cc(Cl)c1OCc1ccccc1 ZINC000008254064 557778168 /nfs/dbraw/zinc/77/81/68/557778168.db2.gz CNRLOYWWYYJZCZ-UHFFFAOYSA-N 0 2 418.965 4.130 40 0 HIABLN CCOc1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000010009685 557853728 /nfs/dbraw/zinc/85/37/28/557853728.db2.gz OXESNSBGTCAFBL-UHFFFAOYSA-N 0 2 402.497 4.200 40 0 HIABLN COc1cc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000033479247 560858094 /nfs/dbraw/zinc/85/80/94/560858094.db2.gz GAWKOFHMUPQXLK-RHSMWYFYSA-N 0 2 414.310 4.369 40 0 HIABLN O=S(=O)(Cc1cccc(Cl)c1)Nc1nnc(-c2ccc(Cl)cc2)s1 ZINC000223194715 568540746 /nfs/dbraw/zinc/54/07/46/568540746.db2.gz OTTXTXIWBPPEHN-UHFFFAOYSA-N 0 2 400.312 4.454 40 0 HIABLN CCOc1cc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)ccc1OCc1c(C)cc(C)cc1C ZINC000006892380 569335262 /nfs/dbraw/zinc/33/52/62/569335262.db2.gz ZKRMVSOEABJKIJ-NQIIRXRSSA-N 0 2 401.528 4.378 40 0 HIABLN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3OC(=O)c3ccco3)C2=O)cc1 ZINC000034798943 557017588 /nfs/dbraw/zinc/01/75/88/557017588.db2.gz FMUGWKFUOULAOB-LGMDPLHJSA-N 0 2 416.389 4.314 40 0 HIABLN Cc1ccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 ZINC000015386272 558736865 /nfs/dbraw/zinc/73/68/65/558736865.db2.gz SXZZMCVJPWPVDF-UHFFFAOYSA-N 0 2 400.525 4.130 40 0 HIABLN CCCCOC(=O)c1ccc2nc(NS(=O)(=O)c3ccc(C)cc3)sc2c1 ZINC000020411490 560883814 /nfs/dbraw/zinc/88/38/14/560883814.db2.gz DLDWEMBBGSMORO-UHFFFAOYSA-N 0 2 404.513 4.362 40 0 HIABLN Cc1cc(-c2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)n(C)n1 ZINC000002809712 568932457 /nfs/dbraw/zinc/93/24/57/568932457.db2.gz WBXXCKYGWLNHHJ-UHFFFAOYSA-N 0 2 403.874 4.028 40 0 HIABLN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OC(=O)CC ZINC000033614910 569350719 /nfs/dbraw/zinc/35/07/19/569350719.db2.gz RZPYYMUCXFZKDB-ATVHPVEESA-N 0 2 422.437 4.216 40 0 HIABLN CCCCOc1ccc(C=C2C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1OC ZINC000033623193 569350786 /nfs/dbraw/zinc/35/07/86/569350786.db2.gz ICUUHUFHSNNNTQ-ATVHPVEESA-N 0 2 410.426 4.086 40 0 HIABLN O=C([O-])C[C@@H]1CCN(C(=O)Nc2ccccc2)C[C@@H]1CC1=[NH+]CCc2ccccc21 ZINC000049590527 291269829 /nfs/dbraw/zinc/26/98/29/291269829.db2.gz XZALRNLSVVMMBI-OALUTQOASA-N 0 2 405.498 4.067 40 0 biogenic,in-vitro HIABLN Cc1ccc([C@H](C)NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 ZINC000020111326 558336137 /nfs/dbraw/zinc/33/61/37/558336137.db2.gz JQGVEKGJPBDHSQ-HNNXBMFYSA-N 0 2 400.525 4.348 40 0 HIABLN COc1ccccc1[C@@H](C)NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000015471879 558740741 /nfs/dbraw/zinc/74/07/41/558740741.db2.gz MBQJNWYEKCPEOT-CQSZACIVSA-N 0 2 416.524 4.049 40 0 HIABLN Cc1nc(/C=C/C(=O)N2CCCC[C@@H]2c2csc(Nc3ncccn3)n2)cs1 ZINC000585291337 559123787 /nfs/dbraw/zinc/12/37/87/559123787.db2.gz NUZKUHMJLSYTPZ-FYCOFBDGSA-N 0 2 412.544 4.209 40 0 HIABLN Cc1cc(C)n(Cc2c(C)onc2-c2cc(=O)n3[nH]cc(-c4ccc(C)cc4)c3n2)n1 ZINC000100776310 559140666 /nfs/dbraw/zinc/14/06/66/559140666.db2.gz IOMGIQXFBSOVKZ-UHFFFAOYSA-N 0 2 414.469 4.235 40 0 HIABLN COc1cc(C)c(S(=O)(=O)Nc2nnc(SCc3ccccc3)s2)cc1C ZINC000223641146 568554562 /nfs/dbraw/zinc/55/45/62/568554562.db2.gz KVNWGTNHJYWSGY-UHFFFAOYSA-N 0 2 421.569 4.257 40 0 HIABLN O=S(=O)(Cc1ccc(Cl)cc1)Nc1nnc(-c2ccc(Cl)cc2)s1 ZINC000225273238 568627373 /nfs/dbraw/zinc/62/73/73/568627373.db2.gz AIDMROBYMDBKMZ-UHFFFAOYSA-N 0 2 400.312 4.454 40 0 HIABLN O=S(=O)(Cc1ccc(Cl)c(Cl)c1)Nc1nnc(-c2ccccc2)s1 ZINC000225653227 568660247 /nfs/dbraw/zinc/66/02/47/568660247.db2.gz WTRPLRMZMPANAZ-UHFFFAOYSA-N 0 2 400.312 4.454 40 0 HIABLN CN(Cc1ccc(Cl)cc1)C(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000015439679 558740313 /nfs/dbraw/zinc/74/03/13/558740313.db2.gz TXZINYPBLWOYFJ-UHFFFAOYSA-N 0 2 420.943 4.475 40 0 HIABLN COc1ccc(Br)c2c1-c1nc(NC(=O)c3cccnc3)sc1C2 ZINC000409051277 560670000 /nfs/dbraw/zinc/67/00/00/560670000.db2.gz BJQFILHWDXQJLL-UHFFFAOYSA-N 0 2 402.273 4.133 40 0 HIABLN CCOc1ccc(S(=O)(=O)Nc2nnc(SCc3ccccc3)s2)cc1 ZINC000225303420 568628955 /nfs/dbraw/zinc/62/89/55/568628955.db2.gz TZKSEEBSHZBANB-UHFFFAOYSA-N 0 2 407.542 4.030 40 0 HIABLN COc1ccc(S(=O)(=O)Nc2nnc(SCC(C)C)s2)cc1C(C)C ZINC000225373638 568632271 /nfs/dbraw/zinc/63/22/71/568632271.db2.gz LJNALMQFGZMZII-UHFFFAOYSA-N 0 2 401.579 4.219 40 0 HIABLN Cc1[nH+]c2ccccc2n1CCCC(=O)N1CC[C@@H](C(=O)[O-])[C@H]1c1ccc(C)cc1 ZINC000257248576 568789895 /nfs/dbraw/zinc/78/98/95/568789895.db2.gz JEHIHAUWRISPQH-AUSIDOKSSA-N 0 2 405.498 4.108 40 0 HIABLN Cc1ccc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3C)[nH]c2=O)cc1 ZINC000016045760 569028283 /nfs/dbraw/zinc/02/82/83/569028283.db2.gz RYGLQFKLAPDTCE-UHFFFAOYSA-N 0 2 400.891 4.245 40 0 HIABLN CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3ccc(F)cc3)[nH]c2=O)cc1 ZINC000016777493 569262765 /nfs/dbraw/zinc/26/27/65/569262765.db2.gz WSIHBBMGTXLFPI-UHFFFAOYSA-N 0 2 412.490 4.412 40 0 HIABLN C[C@H](CCc1ccccc1)NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000010009758 557853799 /nfs/dbraw/zinc/85/37/99/557853799.db2.gz JCTLHPQHGYURMH-MRXNPFEDSA-N 0 2 414.552 4.300 40 0 HIABLN COc1ccc2c(c1)OC1(CCN(C(=O)c3[nH]c4ccc(F)cc4c3C)CC1)CC2=O ZINC000019565354 558925255 /nfs/dbraw/zinc/92/52/55/558925255.db2.gz USRYMDDOSCCEFS-UHFFFAOYSA-N 0 2 422.456 4.264 40 0 HIABLN Cc1cc(C(F)(F)F)nn1CCc1cc(=O)n2[nH]cc(-c3ccc(F)cc3)c2n1 ZINC000100732959 559138751 /nfs/dbraw/zinc/13/87/51/559138751.db2.gz SWFCKWBNKMJOAI-UHFFFAOYSA-N 0 2 405.355 4.007 40 0 HIABLN COc1ccc(S(=O)(=O)Nc2nnc(-c3ccccc3)s2)c(Cl)c1Cl ZINC000224986256 568607448 /nfs/dbraw/zinc/60/74/48/568607448.db2.gz BEUPCVCAPZJVKQ-UHFFFAOYSA-N 0 2 416.311 4.321 40 0 HIABLN CCCCOc1ccc(C=C2C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1OCC ZINC000033450820 569350497 /nfs/dbraw/zinc/35/04/97/569350497.db2.gz OSSRYUIXPYGBPO-AQTBWJFISA-N 0 2 424.453 4.477 40 0 HIABLN Cc1cc(OC(F)(F)F)ccc1Nc1cc(-c2ccccc2)[nH+]c(NCC(=O)[O-])n1 ZINC000329019312 571307770 /nfs/dbraw/zinc/30/77/70/571307770.db2.gz NWCOXQTYTCYLTJ-UHFFFAOYSA-N 0 2 418.375 4.591 40 0 HIABLN CCCCCC(=O)N1CC[C@@H](CC(=O)[O-])[C@@H](CC2=[NH+]CCc3cc(F)ccc32)C1 ZINC000049590575 291262677 /nfs/dbraw/zinc/26/26/77/291262677.db2.gz BEDDFHBYGVBLNK-WMZOPIPTSA-N 0 2 402.510 4.081 40 0 biogenic,in-vitro HIABLN CCOc1ccc(Cl)cc1S(=O)(=O)Nc1cc(OC)c(Cl)cc1OC ZINC000408588914 557494942 /nfs/dbraw/zinc/49/49/42/557494942.db2.gz DCJWFZBKMFUFQA-UHFFFAOYSA-N 0 2 406.287 4.210 40 0 HIABLN COc1ccccc1[C@H](C)NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000015471881 558740757 /nfs/dbraw/zinc/74/07/57/558740757.db2.gz MBQJNWYEKCPEOT-AWEZNQCLSA-N 0 2 416.524 4.049 40 0 HIABLN COc1ccc([C@H](C)NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 ZINC000038754925 558814309 /nfs/dbraw/zinc/81/43/09/558814309.db2.gz XGVKJEHGZHCEIL-AWEZNQCLSA-N 0 2 416.524 4.049 40 0 HIABLN COc1cc(NS(=O)(=O)c2cc(Cl)ccc2Cl)c(C(C)=O)cc1OC ZINC000223250975 568542533 /nfs/dbraw/zinc/54/25/33/568542533.db2.gz ACELFLZAZQQPEV-UHFFFAOYSA-N 0 2 404.271 4.014 40 0 HIABLN CC[C@@H](C)Oc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2cccnc2)C1=O ZINC000006937300 569335314 /nfs/dbraw/zinc/33/53/14/569335314.db2.gz PUJLTLSGQGQEPN-OOWUWCJESA-N 0 2 415.449 4.079 40 0 HIABLN O=C(COc1ccccc1Cl)NC(=S)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000006251872 557696306 /nfs/dbraw/zinc/69/63/06/557696306.db2.gz JDWBXXHMCVSPIW-UHFFFAOYSA-N 0 2 405.690 4.244 40 0 HIABLN COc1cccc2c(C)nc(Nc3ncc4c(n3)C[C@H](c3cccs3)CC4=O)nc12 ZINC000010157489 557856669 /nfs/dbraw/zinc/85/66/69/557856669.db2.gz YHZQIWHRGUWDHO-ZDUSSCGKSA-N 0 2 417.494 4.455 40 0 HIABLN COc1ccc([C@@H](C)NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 ZINC000038754927 558814276 /nfs/dbraw/zinc/81/42/76/558814276.db2.gz XGVKJEHGZHCEIL-CQSZACIVSA-N 0 2 416.524 4.049 40 0 HIABLN C=C1[NH+]=C(SCc2cccc(C(=O)[O-])c2)N[C@H](c2cccs2)C1C(=O)OCC ZINC000408866704 560648478 /nfs/dbraw/zinc/64/84/78/560648478.db2.gz IDWKWUMOIDPRFN-QGZVFWFLSA-N 0 2 416.524 4.217 40 0 HIABLN CCOC(=O)c1c(NS(=O)(=O)Cc2ccc(Cl)cc2)sc2c1CCCC2 ZINC000014291489 560841068 /nfs/dbraw/zinc/84/10/68/560841068.db2.gz RFPYCXWQTFCGAZ-UHFFFAOYSA-N 0 2 413.948 4.399 40 0 HIABLN O=c1c2c(O)cc(COc3ccc(Cl)cc3Cl)[nH]c-2nn1-c1ccc(F)cc1 ZINC000017092077 560866787 /nfs/dbraw/zinc/86/67/87/560866787.db2.gz IAGAGDGBAKFFKK-UHFFFAOYSA-N 0 2 420.227 4.032 40 0 HIABLN CCCCOC(=O)CN1C(=O)S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C1=O ZINC000409208151 568512221 /nfs/dbraw/zinc/51/22/21/568512221.db2.gz BHYJRXRXQCYXOV-GHXNOFRVSA-N 0 2 404.271 4.079 40 0 HIABLN CCCN1C(=O)S/C(=C/c2cc(Br)c(O)c(Br)c2)C1=O ZINC000409231307 568514827 /nfs/dbraw/zinc/51/48/27/568514827.db2.gz BUKUQTHEOBBGIE-UXBLZVDNSA-N 0 2 421.110 4.364 40 0 HIABLN CSc1ccc(S(=O)(=O)Nc2nnc(SCc3ccccc3)s2)cc1 ZINC000223576139 568552068 /nfs/dbraw/zinc/55/20/68/568552068.db2.gz UATZWTMJZIOXIW-UHFFFAOYSA-N 0 2 409.583 4.353 40 0 HIABLN Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c(Cl)c1 ZINC000224998590 568608027 /nfs/dbraw/zinc/60/80/27/568608027.db2.gz XKWVAKLYYULKAX-UHFFFAOYSA-N 0 2 407.904 4.158 40 0 HIABLN Cc1ccc(-c2nnc(NS(=O)(=O)Cc3cccc(Br)c3)s2)cc1 ZINC000225192546 568621618 /nfs/dbraw/zinc/62/16/18/568621618.db2.gz OZESWSHJONCHJY-UHFFFAOYSA-N 0 2 424.345 4.218 40 0 HIABLN CCOc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)c(=O)[nH]2)cc1 ZINC000016777135 569262658 /nfs/dbraw/zinc/26/26/58/569262658.db2.gz HHEPWGNPGGLHCD-UHFFFAOYSA-N 0 2 416.890 4.027 40 0 HIABLN C[C@H](NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccc(F)cc1 ZINC000015389185 558737325 /nfs/dbraw/zinc/73/73/25/558737325.db2.gz HFUAATWWSKOIDG-ZDUSSCGKSA-N 0 2 404.488 4.179 40 0 HIABLN CN(Cc1ccccc1Cl)C(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000015439735 558740227 /nfs/dbraw/zinc/74/02/27/558740227.db2.gz IXYVYXKLZIVJJB-UHFFFAOYSA-N 0 2 420.943 4.475 40 0 HIABLN O=C(CSc1nnc(-c2cccs2)c(=O)[nH]1)c1ccc(Br)s1 ZINC000013566608 560813726 /nfs/dbraw/zinc/81/37/26/560813726.db2.gz VACGNBUWRFZVGX-UHFFFAOYSA-N 0 2 414.331 4.105 40 0 HIABLN CC(C)OC(=O)c1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)sc2c1 ZINC000020411802 560883891 /nfs/dbraw/zinc/88/38/91/560883891.db2.gz YRQLOPVSSMYJCE-UHFFFAOYSA-N 0 2 410.904 4.316 40 0 HIABLN COC(=O)c1c2c(sc1NS(=O)(=O)c1ccc(OC)c(C(C)C)c1)CCCC2 ZINC000007360536 569337222 /nfs/dbraw/zinc/33/72/22/569337222.db2.gz KLWJJFJAXUOWPH-UHFFFAOYSA-N 0 2 423.556 4.346 40 0 HIABLN CCc1nnc(S/C(=C/c2cc(C)n(-c3ccc([NH+](C)C)cc3)c2C)C(=O)[O-])o1 ZINC000007365633 569337499 /nfs/dbraw/zinc/33/74/99/569337499.db2.gz KDBRLBQWCXZFHB-LDADJPATSA-N 0 2 412.515 4.323 40 0 HIABLN O=C([O-])[C@@H]1CS[C@@H](c2ccc(Sc3cccc4cccnc43)c([N+](=O)[O-])c2)[NH2+]1 ZINC000107932066 569353211 /nfs/dbraw/zinc/35/32/11/569353211.db2.gz PVUCULGOLWQSIQ-UGSOOPFHSA-N 0 2 413.480 4.082 40 0 HIABLN CCCCOC(=O)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2OCC)cc1 ZINC000408585881 557489641 /nfs/dbraw/zinc/48/96/41/557489641.db2.gz KIZVDIZWKBPQOT-UHFFFAOYSA-N 0 2 411.907 4.496 40 0 HIABLN Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1C(C)(C)c1c(C)[nH]n(-c2ccc(F)cc2)c1=O ZINC000017145560 558823852 /nfs/dbraw/zinc/82/38/52/558823852.db2.gz SVHPQXIVBVEPAH-BGYRXZFFSA-N 0 2 424.451 4.369 40 0 HIABLN COc1cc2c(cc1S(=O)(=O)Nc1nnc(-c3ccc(C)cc3)s1)CCCC2 ZINC000223363415 568546616 /nfs/dbraw/zinc/54/66/16/568546616.db2.gz JDMUZBWWHZRVIN-UHFFFAOYSA-N 0 2 415.540 4.202 40 0 HIABLN COc1cc(NS(=O)(=O)c2cc3c(cc2OC)CCCC3)c(OC)cc1Cl ZINC000225509164 568644649 /nfs/dbraw/zinc/64/46/49/568644649.db2.gz LFLHJCDMJLWPHK-UHFFFAOYSA-N 0 2 411.907 4.045 40 0 HIABLN CCSc1ccccc1NS(=O)(=O)c1cc(Br)ccc1OC ZINC000223109300 569284199 /nfs/dbraw/zinc/28/41/99/569284199.db2.gz CUGAMCQHPSDPTQ-UHFFFAOYSA-N 0 2 402.335 4.371 40 0 HIABLN O=C(NCc1ccccc1Cl)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000010009734 557853646 /nfs/dbraw/zinc/85/36/46/557853646.db2.gz LHPFILAZQKRUPS-UHFFFAOYSA-N 0 2 406.916 4.132 40 0 HIABLN CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1Cl ZINC000216344475 568464554 /nfs/dbraw/zinc/46/45/54/568464554.db2.gz TXEBENJHVDVDIP-UHFFFAOYSA-N 0 2 424.725 4.142 40 0 HIABLN COc1ccc(OC)c(S(=O)(=O)Nc2ccc(-c3nc4cc(C)ccc4[nH]3)cc2)c1 ZINC000225270401 568627072 /nfs/dbraw/zinc/62/70/72/568627072.db2.gz CIDYMPPRTDHGMD-UHFFFAOYSA-N 0 2 423.494 4.356 40 0 HIABLN COc1ccc(OC)c(S(=O)(=O)Nc2ccc(-c3nc4ccc(C)cc4[nH]3)cc2)c1 ZINC000225270401 568627075 /nfs/dbraw/zinc/62/70/75/568627075.db2.gz CIDYMPPRTDHGMD-UHFFFAOYSA-N 0 2 423.494 4.356 40 0 HIABLN Cc1cc(-c2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)nn1C ZINC000002730922 568931536 /nfs/dbraw/zinc/93/15/36/568931536.db2.gz TVPQHVGZIMZIQI-UHFFFAOYSA-N 0 2 403.874 4.028 40 0 HIABLN COc1ccccc1C(=O)Nc1cc(Br)c(O)c(Br)c1 ZINC000003076611 569364366 /nfs/dbraw/zinc/36/43/66/569364366.db2.gz MAURBWCNERPAJT-UHFFFAOYSA-N 0 2 401.054 4.178 40 0 HIABLN COc1c2ccoc2c(S(=O)(=O)Nc2ccc(Cl)cc2)c2oc(C)cc(=O)c12 ZINC000001616694 557276397 /nfs/dbraw/zinc/27/63/97/557276397.db2.gz CLUFRRPRAOMTNL-UHFFFAOYSA-N 0 2 419.842 4.310 40 0 HIABLN C[C@@H](CCc1ccccc1)NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000010009757 557853654 /nfs/dbraw/zinc/85/36/54/557853654.db2.gz JCTLHPQHGYURMH-INIZCTEOSA-N 0 2 414.552 4.300 40 0 HIABLN O=C(NCCSc1ccccc1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000013683091 558567928 /nfs/dbraw/zinc/56/79/28/558567928.db2.gz ZJLJQLBOHCWIRD-UHFFFAOYSA-N 0 2 418.565 4.071 40 0 HIABLN COc1cc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)ccc1OCc1c(Cl)cccc1Cl ZINC000000807748 559280552 /nfs/dbraw/zinc/28/05/52/559280552.db2.gz LKKYRNCVHPICPQ-PBHICJAKSA-N 0 2 414.310 4.369 40 0 HIABLN COc1cc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000033479256 560858153 /nfs/dbraw/zinc/85/81/53/560858153.db2.gz GAWKOFHMUPQXLK-YOEHRIQHSA-N 0 2 414.310 4.369 40 0 HIABLN COc1ccc2cc(S(=O)(=O)Nc3nnc(SCC(C)C)s3)ccc2c1 ZINC000224303945 568577145 /nfs/dbraw/zinc/57/71/45/568577145.db2.gz ZCMQLBCEPZYWJM-UHFFFAOYSA-N 0 2 409.558 4.249 40 0 HIABLN O=C1S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C(=O)N1Cc1c(F)cccc1Cl ZINC000006057378 569329501 /nfs/dbraw/zinc/32/95/01/569329501.db2.gz GLNARBCXKLJSBG-CHHVJCJISA-N 0 2 408.794 4.329 40 0 HIABLN CCOC(=O)Nc1ccc(S(=O)(=O)Nc2cc(-c3ccc(Cl)cc3)n[nH]2)cc1 ZINC000408713408 557750034 /nfs/dbraw/zinc/75/00/34/557750034.db2.gz XGNYVLXKPYKZQJ-UHFFFAOYSA-N 0 2 420.878 4.099 40 0 HIABLN CCOC(=O)Nc1ccc(S(=O)(=O)Nc2cc(-c3ccc(Cl)cc3)[nH]n2)cc1 ZINC000408713408 557750035 /nfs/dbraw/zinc/75/00/35/557750035.db2.gz XGNYVLXKPYKZQJ-UHFFFAOYSA-N 0 2 420.878 4.099 40 0 HIABLN COc1cccc2c(C)nc(Nc3ncc4c(n3)C[C@@H](c3cccs3)CC4=O)nc12 ZINC000010157490 557856655 /nfs/dbraw/zinc/85/66/55/557856655.db2.gz YHZQIWHRGUWDHO-CYBMUJFWSA-N 0 2 417.494 4.455 40 0 HIABLN COc1ccc(-c2nnc(NS(=O)(=O)c3cc(Cl)ccc3Cl)s2)cc1 ZINC000222833762 568527704 /nfs/dbraw/zinc/52/77/04/568527704.db2.gz LNJGGGSXYVVLFU-UHFFFAOYSA-N 0 2 416.311 4.321 40 0 HIABLN Cc1ccnn1[C@@H](C)c1nnc(Nc2ccn(Cc3c(F)cccc3Cl)n2)s1 ZINC000002730103 568931557 /nfs/dbraw/zinc/93/15/57/568931557.db2.gz XGAXEGRGWNYNKE-LBPRGKRZSA-N 0 2 417.901 4.433 40 0 HIABLN CCc1nc(SC(=Cc2cc(C)n(-c3ccc([NH+](C)C)cc3)c2C)C(=O)[O-])n[nH]1 ZINC000007342604 569337096 /nfs/dbraw/zinc/33/70/96/569337096.db2.gz RLWGHWBERFJKRR-LDADJPATSA-N 0 2 411.531 4.058 40 0 HIABLN O=C([O-])C[C@@H]1CCN(C(=O)Nc2ccc(F)cc2)C[C@@H]1CC1=[NH+]CCc2ccccc21 ZINC000049590525 291269820 /nfs/dbraw/zinc/26/98/20/291269820.db2.gz ZDMNATFRWWJEBM-ROUUACIJSA-N 0 2 423.488 4.206 40 0 biogenic,in-vitro HIABLN CS(=O)(=O)[C@H](CCC(=O)C(c1ccccc1)c1ccccc1)C(=O)c1ccccc1 ZINC000001582511 557274085 /nfs/dbraw/zinc/27/40/85/557274085.db2.gz BOSGOHLHIBWXOY-HSZRJFAPSA-N 0 2 420.530 4.464 40 0 HIABLN Cc1ccc([C@@H](C)NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 ZINC000020111324 558336051 /nfs/dbraw/zinc/33/60/51/558336051.db2.gz JQGVEKGJPBDHSQ-OAHLLOKOSA-N 0 2 400.525 4.348 40 0 HIABLN O=C(NCCSC1CCCCC1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000013678257 558565321 /nfs/dbraw/zinc/56/53/21/558565321.db2.gz DEGLXXXOZQQTGW-UHFFFAOYSA-N 0 2 424.613 4.345 40 0 HIABLN Cc1cc(C)c(C)c(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1 ZINC000054360541 558867841 /nfs/dbraw/zinc/86/78/41/558867841.db2.gz LHHNDUIYUAYOLS-UHFFFAOYSA-N 0 2 401.513 4.121 40 0 HIABLN Cc1ccc(CN2C(=O)N/C(=C/c3cc(Cl)c(O)c(Br)c3)C2=O)cc1 ZINC000409246520 560701533 /nfs/dbraw/zinc/70/15/33/560701533.db2.gz CGVZAXLXFYALPC-OVCLIPMQSA-N 0 2 421.678 4.209 40 0 HIABLN COC(=O)c1ccc(F)c(S(=O)(=O)Nc2ccccc2Oc2ccccc2)c1 ZINC000223429906 568548765 /nfs/dbraw/zinc/54/87/65/568548765.db2.gz HJGGTPHVDUOMOT-UHFFFAOYSA-N 0 2 401.415 4.205 40 0 HIABLN Cc1ccc(-c2nnc(NS(=O)(=O)Cc3ccc(Br)cc3)s2)cc1 ZINC000225002813 568608397 /nfs/dbraw/zinc/60/83/97/568608397.db2.gz NDRFKVOOSGLBRY-UHFFFAOYSA-N 0 2 424.345 4.218 40 0 HIABLN O=S(=O)(Cc1ccc(Cl)cc1)Nc1nnc(SCc2ccccc2)s1 ZINC000225040120 568610750 /nfs/dbraw/zinc/61/07/50/568610750.db2.gz IOMJNNIEOZKBBB-UHFFFAOYSA-N 0 2 411.961 4.426 40 0 HIABLN COc1cc(C)c(S(=O)(=O)Nc2nnc(SC(C)C)s2)cc1C(C)C ZINC000225082154 568613058 /nfs/dbraw/zinc/61/30/58/568613058.db2.gz SHONNEFKZGHYTD-UHFFFAOYSA-N 0 2 401.579 4.280 40 0 HIABLN CCOc1cccc2c(C)nc(Nc3ncc4c(n3)C[C@H](c3ccco3)CC4=O)nc12 ZINC000010157465 557856439 /nfs/dbraw/zinc/85/64/39/557856439.db2.gz RYNHVAZXDXTZRR-AWEZNQCLSA-N 0 2 415.453 4.376 40 0 HIABLN CCOc1cc(CC2C(=O)N(c3ccccc3)N=C2C)cc(Br)c1O ZINC000013914365 558832610 /nfs/dbraw/zinc/83/26/10/558832610.db2.gz KZGJDUXBCKYAGD-UHFFFAOYSA-N 0 2 403.276 4.344 40 0 HIABLN Cc1ccc(CCCNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 ZINC000218801339 568483821 /nfs/dbraw/zinc/48/38/21/568483821.db2.gz DKXYVTRSDGOKID-UHFFFAOYSA-N 0 2 414.552 4.220 40 0 HIABLN COc1cc(C)c(S(=O)(=O)Nc2nnc(-c3ccccc3)s2)cc1C(C)C ZINC000225300376 568628736 /nfs/dbraw/zinc/62/87/36/568628736.db2.gz ZLSVLMASOKHREU-UHFFFAOYSA-N 0 2 403.529 4.446 40 0 HIABLN Cc1nc(NS(C)(=O)=O)sc1C(=O)Nc1ccccc1Sc1ccccc1 ZINC000225878848 568683102 /nfs/dbraw/zinc/68/31/02/568683102.db2.gz MNZRUDPLGQDUSL-UHFFFAOYSA-N 0 2 419.553 4.227 40 0 HIABLN O=C([O-])[C@H]1CS[C@H](c2ccc(Sc3cccc4cccnc43)c([N+](=O)[O-])c2)[NH2+]1 ZINC000107932069 569353184 /nfs/dbraw/zinc/35/31/84/569353184.db2.gz PVUCULGOLWQSIQ-FZKQIMNGSA-N 0 2 413.480 4.082 40 0 HIABLN COc1cccc(C(=O)Nc2cc(Br)c(O)c(Br)c2)c1 ZINC000003078295 557444939 /nfs/dbraw/zinc/44/49/39/557444939.db2.gz BHPNGFHTFWYRNF-UHFFFAOYSA-N 0 2 401.054 4.178 40 0 HIABLN O=S(=O)(Nc1cc(-c2ccc(Cl)cc2)n[nH]1)c1ccc(Br)cc1 ZINC000408713399 557750021 /nfs/dbraw/zinc/75/00/21/557750021.db2.gz WYPYGPKOBHBMIX-UHFFFAOYSA-N 0 2 412.696 4.293 40 0 HIABLN COc1cc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)ccc1OCc1c(Cl)cccc1Cl ZINC000000807751 559280547 /nfs/dbraw/zinc/28/05/47/559280547.db2.gz LKKYRNCVHPICPQ-WMLDXEAASA-N 0 2 414.310 4.369 40 0 HIABLN Cc1ccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC(=O)CCC(=O)[O-])C=C3C)[nH+]c2c1 ZINC000072320921 560077069 /nfs/dbraw/zinc/07/70/69/560077069.db2.gz UNEXLHASNFZPAF-FHWLQOOXSA-N 0 2 411.546 4.249 40 0 biogenic,in-vitro HIABLN Cc1ccc2[nH+]c(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC(=O)CCC(=O)[O-])C=C3C)[nH]c2c1 ZINC000072320921 560077070 /nfs/dbraw/zinc/07/70/70/560077070.db2.gz UNEXLHASNFZPAF-FHWLQOOXSA-N 0 2 411.546 4.249 40 0 biogenic,in-vitro HIABLN C=C1[NH+]=C(SCc2cccc(C(=O)[O-])c2)N[C@@H](c2cccs2)C1C(=O)OCC ZINC000408866702 560648499 /nfs/dbraw/zinc/64/84/99/560648499.db2.gz IDWKWUMOIDPRFN-KRWDZBQOSA-N 0 2 416.524 4.217 40 0 HIABLN Cc1cccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1 ZINC000224086954 568569357 /nfs/dbraw/zinc/56/93/57/568569357.db2.gz DOFRNUNMDYBBIE-UHFFFAOYSA-N 0 2 400.525 4.130 40 0 HIABLN O=C([O-])COc1ccccc1C[N@@H+]1CCCC[C@H]1c1ncc(Cc2ccccc2)o1 ZINC000585183367 559070312 /nfs/dbraw/zinc/07/03/12/559070312.db2.gz WGJNACHZZIKHNP-NRFANRHFSA-N 0 2 406.482 4.456 40 0 HIABLN O=C([O-])COc1ccccc1C[N@H+]1CCCC[C@H]1c1ncc(Cc2ccccc2)o1 ZINC000585183367 559070314 /nfs/dbraw/zinc/07/03/14/559070314.db2.gz WGJNACHZZIKHNP-NRFANRHFSA-N 0 2 406.482 4.456 40 0 HIABLN CCOC(=O)c1c(NS(=O)(=O)c2ccc3ccccc3c2)sc2c1CCC2 ZINC000040945488 559133805 /nfs/dbraw/zinc/13/38/05/559133805.db2.gz VSIXIFYNTVJPAN-UHFFFAOYSA-N 0 2 401.509 4.368 40 0 HIABLN Cc1cccc(CCCNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1 ZINC000218801432 568483778 /nfs/dbraw/zinc/48/37/78/568483778.db2.gz NKBVVZJKHXMTKJ-UHFFFAOYSA-N 0 2 414.552 4.220 40 0 HIABLN COC(=O)c1ccc(F)c(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1 ZINC000223429099 568548750 /nfs/dbraw/zinc/54/87/50/568548750.db2.gz JGRDFTQIDGZSAH-UHFFFAOYSA-N 0 2 411.760 4.085 40 0 HIABLN Cc1ccc(-c2nnc(NS(=O)(=O)c3ccc(Br)cc3)s2)cc1 ZINC000223596908 568552824 /nfs/dbraw/zinc/55/28/24/568552824.db2.gz YPMOPJKKAVCNPD-UHFFFAOYSA-N 0 2 410.318 4.077 40 0 HIABLN COc1ccc(F)cc1S(=O)(=O)Nc1cccc(OCCc2ccccc2)c1 ZINC000223694510 568556380 /nfs/dbraw/zinc/55/63/80/568556380.db2.gz LDAWMMFOCAMBTI-UHFFFAOYSA-N 0 2 401.459 4.257 40 0 HIABLN CC[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccccc1 ZINC000020488760 558377159 /nfs/dbraw/zinc/37/71/59/558377159.db2.gz OMSVLHHOPODCFC-GOSISDBHSA-N 0 2 400.525 4.430 40 0 HIABLN C[C@H]1CC(=O)N(c2cccc(C(=O)Nc3ncc(Cc4ccccc4F)s3)c2)C1=O ZINC000100770668 559140324 /nfs/dbraw/zinc/14/03/24/559140324.db2.gz ZFMJHTGFCWUZOZ-ZDUSSCGKSA-N 0 2 423.469 4.025 40 0 HIABLN O=C1C[C@H](c2cc(=O)n3[nH]cc(-c4ccc(Cl)cc4)c3n2)CN1Cc1ccccc1 ZINC000100775956 559140566 /nfs/dbraw/zinc/14/05/66/559140566.db2.gz KAVKCKZAASMFJI-KRWDZBQOSA-N 0 2 418.884 4.271 40 0 HIABLN COc1cc(NS(=O)(=O)c2cc(Cl)ccc2SC)c(C(C)=O)cc1OC ZINC000223440636 568548900 /nfs/dbraw/zinc/54/89/00/568548900.db2.gz MSZGZEJYPHPEFK-UHFFFAOYSA-N 0 2 415.920 4.083 40 0 HIABLN CCc1cc(S(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)ccc1OC ZINC000225632289 568658767 /nfs/dbraw/zinc/65/87/67/568658767.db2.gz BAMKGULIAJLXTN-UHFFFAOYSA-N 0 2 409.920 4.230 40 0 HIABLN O=S(=O)(Nc1ccccc1)c1cnn(Cc2ccccc2)c1NCc1ccccc1 ZINC000306125705 568888420 /nfs/dbraw/zinc/88/84/20/568888420.db2.gz CZBNNLPLNJAZGF-UHFFFAOYSA-N 0 2 418.522 4.344 40 0 HIABLN COc1ccc2nc(Nc3ncc4c(n3)C[C@@H](c3cccs3)CC4=O)nc(C)c2c1 ZINC000010157476 557856403 /nfs/dbraw/zinc/85/64/03/557856403.db2.gz KBKAGAUZKKBTGS-CYBMUJFWSA-N 0 2 417.494 4.455 40 0 HIABLN COc1ccc(C(O)=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc1 ZINC000100404912 559134879 /nfs/dbraw/zinc/13/48/79/559134879.db2.gz SOCAQTMECOCBQU-UHFFFAOYSA-N 0 2 414.417 4.164 40 0 HIABLN CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C1=O ZINC000409210449 568512798 /nfs/dbraw/zinc/51/27/98/568512798.db2.gz IRUMVZMSVZFQMT-VNUQYUTRSA-N 0 2 404.271 4.077 40 0 HIABLN CCOC(=O)c1c(NS(=O)(=O)c2ccc(OC)c(CC)c2)sc2c1CCCC2 ZINC000223715586 568557199 /nfs/dbraw/zinc/55/71/99/568557199.db2.gz SAQVIDALMXJSNH-UHFFFAOYSA-N 0 2 423.556 4.175 40 0 HIABLN COc1ccc(S(=O)(=O)Nc2nnc(SCc3ccccc3)s2)c(C)c1C ZINC000225590120 568655303 /nfs/dbraw/zinc/65/53/03/568655303.db2.gz WTJKHKRMLOXNGS-UHFFFAOYSA-N 0 2 421.569 4.257 40 0 HIABLN CC(C)(C)c1cc(/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)cc(C(C)(C)C)c1O ZINC000006323296 569330722 /nfs/dbraw/zinc/33/07/22/569330722.db2.gz MOFIZJUODIQLPU-MHWRWJLKSA-N 0 2 421.497 4.049 40 0 HIABLN CC[C@H](NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccccc1 ZINC000020488762 558377228 /nfs/dbraw/zinc/37/72/28/558377228.db2.gz OMSVLHHOPODCFC-SFHVURJKSA-N 0 2 400.525 4.430 40 0 HIABLN Cc1ccccc1[C@@H](C)NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000015686141 558749061 /nfs/dbraw/zinc/74/90/61/558749061.db2.gz WHSBKWAJIOBHNX-OAHLLOKOSA-N 0 2 400.525 4.348 40 0 HIABLN CC(C)(Cc1ccccc1)NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000222547048 568517962 /nfs/dbraw/zinc/51/79/62/568517962.db2.gz UBIDHYXADVQUDF-UHFFFAOYSA-N 0 2 414.552 4.300 40 0 HIABLN O=S(=O)(Cc1ccccc1Cl)Nc1nnc(-c2ccc(Cl)cc2)s1 ZINC000225705812 568666371 /nfs/dbraw/zinc/66/63/71/568666371.db2.gz OHPMTHZPMZFRJU-UHFFFAOYSA-N 0 2 400.312 4.454 40 0 HIABLN O=S(=O)(Cc1cccc(Cl)c1)Nc1nnc(SCc2ccccc2)s1 ZINC000225792514 568675113 /nfs/dbraw/zinc/67/51/13/568675113.db2.gz MMINCTZPIZMDPK-UHFFFAOYSA-N 0 2 411.961 4.426 40 0 HIABLN COc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1Cl ZINC000225882108 568683058 /nfs/dbraw/zinc/68/30/58/568683058.db2.gz WQLYHISIUGJNJQ-UHFFFAOYSA-N 0 2 416.311 4.321 40 0 HIABLN O=C([O-])COc1ccccc1C[N@@H+]1CCC[C@H]1c1ncc(Cc2ccc(F)cc2)o1 ZINC000257222390 568782742 /nfs/dbraw/zinc/78/27/42/568782742.db2.gz DTCMGDNNAXZJJI-FQEVSTJZSA-N 0 2 410.445 4.205 40 0 HIABLN O=C([O-])COc1ccccc1C[N@H+]1CCC[C@H]1c1ncc(Cc2ccc(F)cc2)o1 ZINC000257222390 568782744 /nfs/dbraw/zinc/78/27/44/568782744.db2.gz DTCMGDNNAXZJJI-FQEVSTJZSA-N 0 2 410.445 4.205 40 0 HIABLN Cc1ccccc1OCCC(=O)N1CCC[C@H]1c1cccc(Nc2nncs2)n1 ZINC000257238331 568787173 /nfs/dbraw/zinc/78/71/73/568787173.db2.gz HKLRTUIWSGRZDE-KRWDZBQOSA-N 0 2 409.515 4.118 40 0 HIABLN COc1cc(=O)c2c(O)c(O)c(-c3ccc(OCc4ccccc4)c(O)c3)oc-2c1 ZINC000003843067 557500009 /nfs/dbraw/zinc/50/00/09/557500009.db2.gz MCNMWIQINZVGRR-UHFFFAOYSA-N 0 2 406.390 4.164 40 0 HIABLN COc1ccc(Cl)cc1C(=O)NC(=S)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000006145858 557691065 /nfs/dbraw/zinc/69/10/65/557691065.db2.gz HFKFYIIWBSOGMX-UHFFFAOYSA-N 0 2 405.690 4.488 40 0 HIABLN COc1ccc2nc(Nc3ncc4c(n3)C[C@H](c3cccs3)CC4=O)nc(C)c2c1 ZINC000010157475 557856495 /nfs/dbraw/zinc/85/64/95/557856495.db2.gz KBKAGAUZKKBTGS-ZDUSSCGKSA-N 0 2 417.494 4.455 40 0 HIABLN Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1C(C)(C)c1c(C)[nH]n(-c2ccc(F)cc2)c1=O ZINC000100429886 559135326 /nfs/dbraw/zinc/13/53/26/559135326.db2.gz SVHPQXIVBVEPAH-PMACEKPBSA-N 0 2 424.451 4.369 40 0 HIABLN Cc1cc(C)n(Cc2c(C)onc2-c2cc(=O)n3[nH]cc(-c4ccc(F)cc4)c3n2)n1 ZINC000100776232 559140571 /nfs/dbraw/zinc/14/05/71/559140571.db2.gz GUWMTAVPZGLMHF-UHFFFAOYSA-N 0 2 418.432 4.066 40 0 HIABLN COc1cc(Br)cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)c1 ZINC000111506784 560772063 /nfs/dbraw/zinc/77/20/63/560772063.db2.gz KZWNADHXDSFNFA-PXNMLYILSA-N 0 2 421.678 4.204 40 0 HIABLN COc1ccc(C(=O)OC(C)C)cc1NS(=O)(=O)c1cc(Cl)ccc1Cl ZINC000223648851 568554862 /nfs/dbraw/zinc/55/48/62/568554862.db2.gz NKNBWUWKGVAQFK-UHFFFAOYSA-N 0 2 418.298 4.368 40 0 HIABLN COc1ccc2cc(S(=O)(=O)Nc3nnc(-c4ccc(C)cc4)s3)ccc2c1 ZINC000223965096 568564724 /nfs/dbraw/zinc/56/47/24/568564724.db2.gz JLRMFPRUXJJRQG-UHFFFAOYSA-N 0 2 411.508 4.476 40 0 HIABLN Cc1cccc(NC(=O)CSc2nnc(Cc3ccc(Cl)cc3)c(=O)[nH]2)c1C ZINC000016777237 569262620 /nfs/dbraw/zinc/26/26/20/569262620.db2.gz QYWURLSSNXPELN-UHFFFAOYSA-N 0 2 414.918 4.169 40 0 HIABLN Cc1ccc(-c2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)[nH]c2=O)cc1 ZINC000016777211 569262688 /nfs/dbraw/zinc/26/26/88/569262688.db2.gz JZTGXABKFILPSZ-UHFFFAOYSA-N 0 2 420.416 4.302 40 0 HIABLN Cc1cccc2[nH+]c(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC(=O)CCC(=O)[O-])C=C3C)[nH]c21 ZINC000077262188 291262252 /nfs/dbraw/zinc/26/22/52/291262252.db2.gz JHTXRKPGWPKLQU-FHWLQOOXSA-N 0 2 411.546 4.249 40 0 biogenic,in-vitro HIABLN Cc1cccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC(=O)CCC(=O)[O-])C=C3C)[nH+]c21 ZINC000077262188 291262255 /nfs/dbraw/zinc/26/22/55/291262255.db2.gz JHTXRKPGWPKLQU-FHWLQOOXSA-N 0 2 411.546 4.249 40 0 biogenic,in-vitro HIABLN O=C(Nc1cc(Br)c(O)c(Br)c1)C(Cl)(Cl)Cl ZINC000032116740 527101679 /nfs/dbraw/zinc/10/16/79/527101679.db2.gz LZSIKJXOUSJEGZ-UHFFFAOYSA-N 0 2 412.292 4.226 40 0 HIABLN COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2OC)cc1OCc1ccccc1 ZINC000002566156 557356919 /nfs/dbraw/zinc/35/69/19/557356919.db2.gz JPEXDMDZYIHQEF-UHFFFAOYSA-N 0 2 420.417 4.467 40 0 HIABLN CS(=O)(=O)[C@@H](CCC(=O)C(c1ccccc1)c1ccccc1)C(=O)c1ccccc1 ZINC000006425061 557702014 /nfs/dbraw/zinc/70/20/14/557702014.db2.gz BOSGOHLHIBWXOY-QHCPKHFHSA-N 0 2 420.530 4.464 40 0 HIABLN COc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(C)cc3)s2)cc1C(C)C ZINC000223124331 568538481 /nfs/dbraw/zinc/53/84/81/568538481.db2.gz JUHZZASGUHBCLM-UHFFFAOYSA-N 0 2 403.529 4.446 40 0 HIABLN CCOc1cccc2sc(Nc3nc4ccc(S(C)(=O)=O)cc4s3)nc21 ZINC000004137657 569321777 /nfs/dbraw/zinc/32/17/77/569321777.db2.gz IKUAWCWAALKIAT-UHFFFAOYSA-N 0 2 405.526 4.452 40 0 HIABLN CCOc1ccc(N2C(=O)/C(=C\c3ccc(O)c([N+](=O)[O-])c3)SC2=S)cc1 ZINC000028976991 569350372 /nfs/dbraw/zinc/35/03/72/569350372.db2.gz MVKYGHNYMCXODD-MHWRWJLKSA-N 0 2 402.453 4.105 40 0 HIABLN Cc1ccc(S(=O)(=O)Nc2nc3ccc(C(=O)N4CCCCC4)cc3s2)cc1 ZINC000000912043 557116565 /nfs/dbraw/zinc/11/65/65/557116565.db2.gz XOPYRHDFMNCFFH-UHFFFAOYSA-N 0 2 415.540 4.032 40 0 HIABLN COc1ccc(C(=O)Nc2cc(Br)c(O)c(Br)c2)cc1 ZINC000003076448 557445002 /nfs/dbraw/zinc/44/50/02/557445002.db2.gz ALQHTYCFBIZCRN-UHFFFAOYSA-N 0 2 401.054 4.178 40 0 HIABLN Cc1ccccc1[C@H](C)NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000015686144 558749021 /nfs/dbraw/zinc/74/90/21/558749021.db2.gz WHSBKWAJIOBHNX-HNNXBMFYSA-N 0 2 400.525 4.348 40 0 HIABLN O=C([O-])COc1ccccc1C[N@@H+]1CCCC[C@@H]1c1ncc(Cc2ccccc2)o1 ZINC000585183369 559070269 /nfs/dbraw/zinc/07/02/69/559070269.db2.gz WGJNACHZZIKHNP-OAQYLSRUSA-N 0 2 406.482 4.456 40 0 HIABLN O=C([O-])COc1ccccc1C[N@H+]1CCCC[C@@H]1c1ncc(Cc2ccccc2)o1 ZINC000585183369 559070270 /nfs/dbraw/zinc/07/02/70/559070270.db2.gz WGJNACHZZIKHNP-OAQYLSRUSA-N 0 2 406.482 4.456 40 0 HIABLN CCn1cc(-c2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)cn1 ZINC000002809173 560885987 /nfs/dbraw/zinc/88/59/87/560885987.db2.gz JHERUCGHYZLOOL-UHFFFAOYSA-N 0 2 403.874 4.202 40 0 HIABLN COc1cc(C)c(S(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1C ZINC000225674554 568662977 /nfs/dbraw/zinc/66/29/77/568662977.db2.gz NRZFOBCWHDZHRY-UHFFFAOYSA-N 0 2 409.920 4.285 40 0 HIABLN COc1ccc(-c2nnc(NS(=O)(=O)c3ccc(OC)c(C(C)C)c3)s2)cc1 ZINC000225817268 568677193 /nfs/dbraw/zinc/67/71/93/568677193.db2.gz GWCLCXKPRSQZEX-UHFFFAOYSA-N 0 2 419.528 4.147 40 0 HIABLN COc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)c(C)c1C ZINC000225828069 568678534 /nfs/dbraw/zinc/67/85/34/568678534.db2.gz NSPLMVWXPYRLPX-UHFFFAOYSA-N 0 2 409.920 4.285 40 0 HIABLN COc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1OC(C)C ZINC000224798195 569284600 /nfs/dbraw/zinc/28/46/00/569284600.db2.gz UWXVLSXDWGCFHH-UHFFFAOYSA-N 0 2 400.294 4.046 40 0 HIABLN C=CCOc1ccc(C=C2SC(=N)C(c3nnc(CC)s3)=C2O)cc1OC ZINC000006187379 569329763 /nfs/dbraw/zinc/32/97/63/569329763.db2.gz VQUWGDQQCUALQB-IBLJXFIWSA-N 0 2 401.513 4.092 40 0 HIABLN C[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccc(F)cc1 ZINC000015389184 558737342 /nfs/dbraw/zinc/73/73/42/558737342.db2.gz HFUAATWWSKOIDG-CYBMUJFWSA-N 0 2 404.488 4.179 40 0 HIABLN Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1C(C)(C)c1c(C)[nH]n(-c2ccc(F)cc2)c1=O ZINC000100429881 559135292 /nfs/dbraw/zinc/13/52/92/559135292.db2.gz SVHPQXIVBVEPAH-WOJBJXKFSA-N 0 2 424.451 4.369 40 0 HIABLN CC1=C[C@@H](CNC(=O)CCC(=O)[O-])[C@H](C(C)C)C[C@H]1Cc1[nH]c2ccc(F)cc2[nH+]1 ZINC000072320926 560077204 /nfs/dbraw/zinc/07/72/04/560077204.db2.gz WWVIWQQMQIFPHS-BQFCYCMXSA-N 0 2 415.509 4.080 40 0 biogenic,in-vitro HIABLN COc1cc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000033479249 560858061 /nfs/dbraw/zinc/85/80/61/560858061.db2.gz GAWKOFHMUPQXLK-PBHICJAKSA-N 0 2 414.310 4.369 40 0 HIABLN O=C([O-])COc1ccccc1C[N@@H+]1CCC[C@@H]1c1ncc(Cc2ccc(F)cc2)o1 ZINC000257222391 568782794 /nfs/dbraw/zinc/78/27/94/568782794.db2.gz DTCMGDNNAXZJJI-HXUWFJFHSA-N 0 2 410.445 4.205 40 0 HIABLN O=C([O-])COc1ccccc1C[N@H+]1CCC[C@@H]1c1ncc(Cc2ccc(F)cc2)o1 ZINC000257222391 568782795 /nfs/dbraw/zinc/78/27/95/568782795.db2.gz DTCMGDNNAXZJJI-HXUWFJFHSA-N 0 2 410.445 4.205 40 0 HIABLN CS(=O)(=O)c1cn[nH]c1[C@@H]1CCCCN1Cc1ccccc1-c1ccccc1F ZINC000257304301 568805620 /nfs/dbraw/zinc/80/56/20/568805620.db2.gz SKYSMBKULDWYEK-FQEVSTJZSA-N 0 2 413.518 4.347 40 0 HIABLN Cc1ccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)[nH+]c(NCC(=O)[O-])n2)cc1 ZINC000329060553 571308414 /nfs/dbraw/zinc/30/84/14/571308414.db2.gz WMJRLKMIWUYHLA-UHFFFAOYSA-N 0 2 418.375 4.591 40 0 HIABLN CCCCOC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1 ZINC000014256713 560840415 /nfs/dbraw/zinc/84/04/15/560840415.db2.gz CTRPLFHFYPPCOV-UHFFFAOYSA-N 0 2 418.334 4.268 40 0 HIABLN COc1ccc(C(F)(F)F)cc1NS(=O)(=O)c1ccccc1Br ZINC000107429726 560851172 /nfs/dbraw/zinc/85/11/72/560851172.db2.gz POJCAWCFUHXWSM-UHFFFAOYSA-N 0 2 410.211 4.277 40 0 HIABLN COC(=O)c1ccc(F)c(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)c1 ZINC000223429989 568548843 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N#CCn1cc(C=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)c2ccccc21 ZINC000033655244 569350890 /nfs/dbraw/zinc/35/08/90/569350890.db2.gz NKSDXQPNDFRLLA-LICLKQGHSA-N 0 2 404.813 4.325 40 0 HIABLN Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1N1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O ZINC000036121644 558873996 /nfs/dbraw/zinc/87/39/96/558873996.db2.gz LECBQHOVUMTYCB-WVMBZCLNSA-N 0 2 416.308 4.167 40 0 HIABLN COc1cc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)ccc1OCc1c(Cl)cccc1Cl ZINC000000807750 559280495 /nfs/dbraw/zinc/28/04/95/559280495.db2.gz LKKYRNCVHPICPQ-YOEHRIQHSA-N 0 2 414.310 4.369 40 0 HIABLN Cc1cccc(CN2C(=O)N/C(=C/c3cc(Cl)c(O)c(Br)c3)C2=O)c1 ZINC000409236627 560699185 /nfs/dbraw/zinc/69/91/85/560699185.db2.gz UAGAYHUDBYYSER-OVCLIPMQSA-N 0 2 421.678 4.209 40 0 HIABLN COc1cc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000033479253 560858091 /nfs/dbraw/zinc/85/80/91/560858091.db2.gz GAWKOFHMUPQXLK-WMLDXEAASA-N 0 2 414.310 4.369 40 0 HIABLN CCOc1cccc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1 ZINC000218801650 568483809 /nfs/dbraw/zinc/48/38/09/568483809.db2.gz BWMVAGOPZORJOM-UHFFFAOYSA-N 0 2 402.497 4.200 40 0 HIABLN O=C([O-])[C@@H]1CS[C@H](c2ccc(Sc3cccc4cccnc43)c([N+](=O)[O-])c2)[NH2+]1 ZINC000107932062 569353205 /nfs/dbraw/zinc/35/32/05/569353205.db2.gz PVUCULGOLWQSIQ-SCLBCKFNSA-N 0 2 413.480 4.082 40 0 HIABLN Cc1cccc(OCC(=O)Nc2cc(Br)c(O)c(Br)c2)c1 ZINC000032116498 524719017 /nfs/dbraw/zinc/71/90/17/524719017.db2.gz JTCMFIKJTFBXJL-UHFFFAOYSA-N 0 2 415.081 4.243 40 0 HIABLN O=C(Nc1cc(Br)c(O)c(Br)c1)c1cccnc1Cl ZINC000032116414 527101696 /nfs/dbraw/zinc/10/16/96/527101696.db2.gz MDYLGPLOUICXRP-UHFFFAOYSA-N 0 2 406.461 4.218 40 0 HIABLN O=C1C[C@@H](c2cc(=O)n3[nH]cc(-c4ccc(Cl)cc4)c3n2)CN1Cc1ccccc1 ZINC000100775951 559140596 /nfs/dbraw/zinc/14/05/96/559140596.db2.gz KAVKCKZAASMFJI-QGZVFWFLSA-N 0 2 418.884 4.271 40 0 HIABLN COc1cc(C)c(S(=O)(=O)Nc2nnc(SCc3ccccc3)s2)c(C)c1 ZINC000224769818 568596081 /nfs/dbraw/zinc/59/60/81/568596081.db2.gz JMNNPWISDTVUDS-UHFFFAOYSA-N 0 2 421.569 4.257 40 0 HIABLN CCc1cc(S(=O)(=O)Nc2nnc(SCc3ccccc3)s2)ccc1OC ZINC000225667537 568662342 /nfs/dbraw/zinc/66/23/42/568662342.db2.gz ZJRKTWXWTYTIOO-UHFFFAOYSA-N 0 2 421.569 4.202 40 0 HIABLN Cc1cccc(NC(=O)CSc2nnc(Cc3ccccc3Cl)c(=O)[nH]2)c1C ZINC000016777178 569262704 /nfs/dbraw/zinc/26/27/04/569262704.db2.gz QXHDALXVTXGLSV-UHFFFAOYSA-N 0 2 414.918 4.169 40 0 HIABLN Cc1c(Cl)cccc1N1C(=O)NC(=O)C(=Cc2ccc3c(c2)CC(C)(C)O3)C1=O ZINC000010299013 569343292 /nfs/dbraw/zinc/34/32/92/569343292.db2.gz QZGKOCJNZXVNIH-GDNBJRDFSA-N 0 2 410.857 4.028 40 0 HIABLN COc1ccc(C(=O)NC(=S)Nc2cc(Cl)c(O)c(Cl)c2)cc1Cl ZINC000006145865 557691006 /nfs/dbraw/zinc/69/10/06/557691006.db2.gz VKNJOFVBFGOHOU-UHFFFAOYSA-N 0 2 405.690 4.488 40 0 HIABLN O=C(COc1ccc(Cl)cc1)NC(=S)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000006251439 557696358 /nfs/dbraw/zinc/69/63/58/557696358.db2.gz CKIHPXZGEMDTLC-UHFFFAOYSA-N 0 2 405.690 4.244 40 0 HIABLN COc1ccc(Cl)cc1NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000010009705 557853779 /nfs/dbraw/zinc/85/37/79/557853779.db2.gz DSSADNRCKLPYBM-UHFFFAOYSA-N 0 2 422.915 4.463 40 0 HIABLN O=C(NCCCc1ccc(F)cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000218800764 568483805 /nfs/dbraw/zinc/48/38/05/568483805.db2.gz GXBBBWSWTIQLGY-UHFFFAOYSA-N 0 2 418.515 4.051 40 0 HIABLN O=c1[nH]c2cc(Cl)c(S(=O)(=O)Nc3ccccc3Oc3ccccc3)cc2o1 ZINC000223330190 568545376 /nfs/dbraw/zinc/54/53/76/568545376.db2.gz PBIYNSYJGIJWEJ-UHFFFAOYSA-N 0 2 416.842 4.368 40 0 HIABLN COC(=O)c1ccc(F)c(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)c1 ZINC000223429360 568548852 /nfs/dbraw/zinc/54/88/52/568548852.db2.gz IHLLGMVSEYKZPX-UHFFFAOYSA-N 0 2 401.415 4.205 40 0 HIABLN O=C(Nc1ccccc1)c1cc(S(=O)(=O)Nc2ccccn2)c(Cl)cc1Cl ZINC000000827242 568929314 /nfs/dbraw/zinc/92/93/14/568929314.db2.gz INKQQKDQJUXZDB-UHFFFAOYSA-N 0 2 422.293 4.442 40 0 HIABLN CCOc1cc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)ccc1OCc1c(C)cc(C)cc1C ZINC000006892377 569335280 /nfs/dbraw/zinc/33/52/80/569335280.db2.gz ZKRMVSOEABJKIJ-GHTZIAJQSA-N 0 2 401.528 4.378 40 0 HIABLN O=C([O-])[C@H]1CS[C@@H](c2ccc(Sc3cccc4cccnc43)c([N+](=O)[O-])c2)[NH2+]1 ZINC000107932071 569353153 /nfs/dbraw/zinc/35/31/53/569353153.db2.gz PVUCULGOLWQSIQ-ACJLOTCBSA-N 0 2 413.480 4.082 40 0 HIABLN CC(C)OCCCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@H]1c1ccc(O)cc1 ZINC000008023265 557770307 /nfs/dbraw/zinc/77/03/07/557770307.db2.gz GZCDWXDOGLLAEI-VTJDKEBTSA-N 0 2 421.493 4.185 40 0 HIABLN CCOc1cccc2c(C)nc(Nc3ncc4c(n3)C[C@@H](c3ccco3)CC4=O)nc12 ZINC000010157466 557856421 /nfs/dbraw/zinc/85/64/21/557856421.db2.gz RYNHVAZXDXTZRR-CQSZACIVSA-N 0 2 415.453 4.376 40 0 HIABLN CCC[C@H]1[C@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]2ON1c1ccccc1 ZINC000013750607 558864131 /nfs/dbraw/zinc/86/41/31/558864131.db2.gz PBLBZXKHIMOEEP-KSZLIROESA-N 0 2 404.388 4.184 40 0 HIABLN CC1=C[C@@H](CNC(=O)CCCC(=O)[O-])[C@H](C(C)C)C[C@H]1Cc1[nH]c2ccccc2[nH+]1 ZINC000072320909 560077885 /nfs/dbraw/zinc/07/78/85/560077885.db2.gz VIAJGGZRGJWSJT-FHWLQOOXSA-N 0 2 411.546 4.331 40 0 biogenic,in-vitro HIABLN Cc1ccccc1NC(=O)c1cc(S(=O)(=O)Nc2ccc(Cl)cn2)cs1 ZINC000006681767 560632476 /nfs/dbraw/zinc/63/24/76/560632476.db2.gz KLPUENSGSVLQQY-UHFFFAOYSA-N 0 2 407.904 4.158 40 0 HIABLN COc1ccc(S(=O)(=O)Nc2nnc(SC(C)C)s2)c(Cl)c1Cl ZINC000223311432 568544916 /nfs/dbraw/zinc/54/49/16/568544916.db2.gz QIBUACXEIVXXNY-UHFFFAOYSA-N 0 2 414.361 4.155 40 0 HIABLN COc1ccc(Cl)cc1S(=O)(=O)Nc1nnc(-c2ccc(Cl)cc2)s1 ZINC000225826685 568678215 /nfs/dbraw/zinc/67/82/15/568678215.db2.gz RHEUGCGFICXLKB-UHFFFAOYSA-N 0 2 416.311 4.321 40 0 HIABLN CS(=O)(=O)c1cn[nH]c1[C@H]1CCCCN1Cc1ccccc1-c1ccccc1F ZINC000257304302 568805592 /nfs/dbraw/zinc/80/55/92/568805592.db2.gz SKYSMBKULDWYEK-HXUWFJFHSA-N 0 2 413.518 4.347 40 0 HIABLN Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccccc4)cc3)C2=O)c1 ZINC000005747828 569328832 /nfs/dbraw/zinc/32/88/32/569328832.db2.gz COJVBJQZMRGGKX-PXLXIMEGSA-N 0 2 412.445 4.240 40 0 HIABLN CCc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000010314388 569343457 /nfs/dbraw/zinc/34/34/57/569343457.db2.gz OWTGAGAAPHSCMC-UHFFFAOYSA-N 0 2 415.540 4.078 40 0 HIABLN Cc1ccccc1OCC(=O)Nc1cc(Br)c(O)c(Br)c1 ZINC000032116612 525279361 /nfs/dbraw/zinc/27/93/61/525279361.db2.gz ISGNPZYOTYJZMV-UHFFFAOYSA-N 0 2 415.081 4.243 40 0 HIABLN CCOc1ccc2nc(NS(=O)(=O)c3cc(Cl)c(C)cc3OC)sc2c1 ZINC000072414484 558978188 /nfs/dbraw/zinc/97/81/88/558978188.db2.gz VPZWRNFIJJFMJJ-UHFFFAOYSA-N 0 2 412.920 4.466 40 0 HIABLN COc1cc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)ccc1OCc1c(Cl)cccc1Cl ZINC000000807749 559280482 /nfs/dbraw/zinc/28/04/82/559280482.db2.gz LKKYRNCVHPICPQ-RHSMWYFYSA-N 0 2 414.310 4.369 40 0 HIABLN CC(C)N1C(=O)S/C(=C/c2cc(Br)c(O)c(Br)c2)C1=O ZINC000409019403 568502793 /nfs/dbraw/zinc/50/27/93/568502793.db2.gz SBCZFMULGCFROE-BJMVGYQFSA-N 0 2 421.110 4.362 40 0 HIABLN CCCSc1nnc(NS(=O)(=O)c2cc(C(C)C)c(OC)cc2C)s1 ZINC000222802348 568526886 /nfs/dbraw/zinc/52/68/86/568526886.db2.gz YAJYBXBFRQSHRL-UHFFFAOYSA-N 0 2 401.579 4.281 40 0 HIABLN COc1cc(C)c(S(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)c(C)c1 ZINC000225244178 568625349 /nfs/dbraw/zinc/62/53/49/568625349.db2.gz MKYHHBPILWQYGU-UHFFFAOYSA-N 0 2 409.920 4.285 40 0 HIABLN O=C([O-])C[C@@H]1CCN(C(=O)Nc2ccccc2)C[C@@H]1CC1=[NH+]CCc2cc(F)ccc21 ZINC000049590596 291269818 /nfs/dbraw/zinc/26/98/18/291269818.db2.gz APHQBIZRGUGGMA-WMZOPIPTSA-N 0 2 423.488 4.206 40 0 biogenic,in-vitro HIABLN CN(Cc1cccc(Cl)c1)C(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000015477379 558740734 /nfs/dbraw/zinc/74/07/34/558740734.db2.gz ZOJANTPQPYRTMM-UHFFFAOYSA-N 0 2 420.943 4.475 40 0 HIABLN CC1(C)[C@@H]2C[C@@H]3[C@@H](c4ccccc4)OCC[C@]3(C2)[C@H]1NC(=O)CCc1cc(=O)[nH]o1 ZINC000257319173 568809993 /nfs/dbraw/zinc/80/99/93/568809993.db2.gz VRCJGJKAZHJJJW-NYVZNNMZSA-N 0 2 410.514 4.012 40 0 HIABLN CC[C@H](C)Oc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2cccnc2)C1=O ZINC000006939130 569335301 /nfs/dbraw/zinc/33/53/01/569335301.db2.gz PUJLTLSGQGQEPN-NPRIEWAGSA-N 0 2 415.449 4.079 40 0 HIABLN CCOC(=O)c1cc(NS(=O)(=O)c2ccc(Br)s2)ccc1Cl ZINC000030870345 558743149 /nfs/dbraw/zinc/74/31/49/558743149.db2.gz JXWPMXGWLNPJGD-UHFFFAOYSA-N 0 2 424.725 4.142 40 0 HIABLN CC[C@H](C)OC(=O)CN1C(=O)S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C1=O ZINC000409210447 568512832 /nfs/dbraw/zinc/51/28/32/568512832.db2.gz IRUMVZMSVZFQMT-QJZKUFFDSA-N 0 2 404.271 4.077 40 0 HIABLN CCOc1cc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)ccc1OCc1c(C)cc(C)cc1C ZINC000006892379 569335227 /nfs/dbraw/zinc/33/52/27/569335227.db2.gz ZKRMVSOEABJKIJ-RXVVDRJESA-N 0 2 401.528 4.378 40 0 HIABLN