smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])[C@H](Cc1c[nH+]c[nH]1)N1C(=O)c2c(c(Br)c(Br)c(Br)c2Br)C1=O ZINC000001505690 551683279 /nfs/dbraw/zinc/68/32/79/551683279.db2.gz ZEHYBFIGHOHRPX-YFKPBYRVSA-N 0 2 600.843 3.752 40 0 KHABLN O=C([O-])[C@@H](Cc1c[nH+]c[nH]1)N1C(=O)c2c(c(Br)c(Br)c(Br)c2Br)C1=O ZINC000001505697 551683265 /nfs/dbraw/zinc/68/32/65/551683265.db2.gz ZEHYBFIGHOHRPX-RXMQYKEDSA-N 0 2 600.843 3.752 40 0 KHABLN CCCCc1nc2ccn(CC(=O)N(C)C)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000001538588 551684013 /nfs/dbraw/zinc/68/40/13/551684013.db2.gz CQVJTTOZTTVVBK-UHFFFAOYSA-N 0 2 510.602 3.524 40 0 in-vitro KHABLN Cc1ccc(S(=O)(=O)Nc2ccc[n+](-c3nc4ccccc4nc3[N-]S(=O)(=O)c3ccccc3)c2)cc1 ZINC000002374253 552105973 /nfs/dbraw/zinc/10/59/73/552105973.db2.gz GQDWXAMZHTWHRS-UHFFFAOYSA-N 0 2 532.627 3.817 40 0 KHABLN CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)nnc1-c1cccs1 ZINC000002393602 552109436 /nfs/dbraw/zinc/10/94/36/552109436.db2.gz GQGIKIBCOCHRSS-UHFFFAOYSA-N 0 2 529.673 3.965 40 0 KHABLN O=C(NC(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)(C(F)(F)F)C(F)(F)F)c1ccccc1 ZINC000003103228 552288503 /nfs/dbraw/zinc/28/85/03/552288503.db2.gz OYZUPRNQPGLCSK-UHFFFAOYSA-N 0 2 519.427 3.940 40 0 KHABLN CC(=O)CCC(=O)O[C@H]1C[C@H](n2c[nH+]c3c2NC=N[C@@H]3NC(=O)c2ccccc2)O[C@@H]1O[P@@](=O)([O-])Oc1ccc(Cl)cc1 ZINC000005225312 552495566 /nfs/dbraw/zinc/49/55/66/552495566.db2.gz BFXPUCOJJXHAIP-GMQDUPROSA-N 0 2 631.966 3.950 40 0 KHABLN CC(=O)CCC(=O)O[C@@H]1C[C@@H](n2c[nH+]c3c2NC=N[C@@H]3NC(=O)c2ccccc2)O[C@@H]1O[P@@](=O)([O-])Oc1ccc(Cl)cc1 ZINC000005225317 552495539 /nfs/dbraw/zinc/49/55/39/552495539.db2.gz BFXPUCOJJXHAIP-MIDQIFMJSA-N 0 2 631.966 3.950 40 0 KHABLN CC(=O)CCC(=O)O[C@H]1C[C@@H](n2c[nH+]c3c2NC=N[C@@H]3NC(=O)c2ccccc2)O[C@@H]1O[P@@](=O)([O-])Oc1ccc(Cl)cc1 ZINC000005225322 552495527 /nfs/dbraw/zinc/49/55/27/552495527.db2.gz BFXPUCOJJXHAIP-DWBNTRNDSA-N 0 2 631.966 3.950 40 0 KHABLN CCOC(=O)[C@](NC(=O)c1ccccc1)(Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1)C(F)(F)F ZINC000005729398 552507696 /nfs/dbraw/zinc/50/76/96/552507696.db2.gz VIHLCHVCVNYURN-HSZRJFAPSA-N 0 2 551.547 3.558 40 0 KHABLN CCOC(=O)[C@@](NC(=O)c1ccccc1)(Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1)C(F)(F)F ZINC000006023748 552520263 /nfs/dbraw/zinc/52/02/63/552520263.db2.gz VIHLCHVCVNYURN-QHCPKHFHSA-N 0 2 551.547 3.558 40 0 KHABLN COc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4c(C)nc5ncccn54)cs3)cc2)nc(OC)n1 ZINC000006088815 552530711 /nfs/dbraw/zinc/53/07/11/552530711.db2.gz BYXWQRBPPYYJPI-UHFFFAOYSA-N 0 2 524.588 3.513 40 0 KHABLN S=C(NC[C@H]1C[C@@H]2CC[N@@H+]1C[C@@H]2C[NH+]1CCN(c2ccccc2)CC1)Nc1ccc(-n2cccn2)cc1 ZINC000008636252 560106642 /nfs/dbraw/zinc/10/66/42/560106642.db2.gz DRKDOZYJIPVGNG-IBGGVINMSA-N 0 2 515.731 3.691 40 0 biogenic,in-vitro KHABLN NC1=NC(=O)C(CC(=O)N(Cc2cccs2)[C@@H](C(=O)NCc2ccccc2)c2ccccc2F)S1 ZINC000013511844 553467530 /nfs/dbraw/zinc/46/75/30/553467530.db2.gz IBSDFTKSNCPRNA-RBBKRZOGSA-N 0 2 510.616 3.620 40 0 KHABLN NC1=NC(=O)C(CC(=O)N(Cc2cccs2)[C@H](C(=O)NCc2ccccc2)c2ccccc2F)S1 ZINC000013511848 553467538 /nfs/dbraw/zinc/46/75/38/553467538.db2.gz IBSDFTKSNCPRNA-UNMCSNQZSA-N 0 2 510.616 3.620 40 0 KHABLN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cccc(NS(=O)(=O)c2ccccc2)c1 ZINC000013679530 553483815 /nfs/dbraw/zinc/48/38/15/553483815.db2.gz ICHKNAICKWEZQC-UHFFFAOYSA-N 0 2 514.610 3.997 40 0 KHABLN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Br)s3)cc2)n1 ZINC000013948336 553497348 /nfs/dbraw/zinc/49/73/48/553497348.db2.gz NMKZWBUHTXOAHF-UHFFFAOYSA-N 0 2 503.425 3.519 40 0 KHABLN Cc1ccc(C)c(N(CCCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)S(C)(=O)=O)c1 ZINC000014398497 553515025 /nfs/dbraw/zinc/51/50/25/553515025.db2.gz CAEGKZBBCJVGHR-UHFFFAOYSA-N 0 2 522.674 3.746 40 0 KHABLN Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)n2C)c1 ZINC000016788929 553582345 /nfs/dbraw/zinc/58/23/45/553582345.db2.gz ZSYAGFUQYHNCGR-UHFFFAOYSA-N 0 2 500.631 3.779 40 0 KHABLN COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1Br ZINC000019857002 553628689 /nfs/dbraw/zinc/62/86/89/553628689.db2.gz GNIULMBTCABRFP-UHFFFAOYSA-N 0 2 504.409 3.516 40 0 KHABLN O=C(Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1ccccc1NS(=O)(=O)c1ccccc1 ZINC000019934441 553636007 /nfs/dbraw/zinc/63/60/07/553636007.db2.gz QDGSIPFIRHYSLU-UHFFFAOYSA-N 0 2 508.581 3.936 40 0 KHABLN O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 ZINC000020451725 553651262 /nfs/dbraw/zinc/65/12/62/553651262.db2.gz HZJYHMMFTYWBSC-UHFFFAOYSA-N 0 2 508.581 3.936 40 0 KHABLN O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1cccc(NS(=O)(=O)c2ccccc2)c1 ZINC000020460897 553655515 /nfs/dbraw/zinc/65/55/15/553655515.db2.gz MQKGBXORLGJAGZ-UHFFFAOYSA-N 0 2 508.581 3.936 40 0 KHABLN O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccccc1NS(=O)(=O)c1ccccc1 ZINC000020492843 553666055 /nfs/dbraw/zinc/66/60/55/553666055.db2.gz FWHDJIPEEVXBLE-UHFFFAOYSA-N 0 2 508.581 3.936 40 0 KHABLN CC(C)c1nc(NS(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)OC(C)(C)C ZINC000022053761 553724769 /nfs/dbraw/zinc/72/47/69/553724769.db2.gz RRCVZPNTIPVSTE-MCBHFWOFSA-N 0 2 523.627 3.635 40 0 in-vitro KHABLN O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000026114177 553816143 /nfs/dbraw/zinc/81/61/43/553816143.db2.gz GYEDBRFZPSIBJC-UHFFFAOYSA-N 0 2 505.643 3.976 40 0 KHABLN CCOC(=O)c1c(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCOCC3)c2)sc2c1CCCC2 ZINC000026117621 553816800 /nfs/dbraw/zinc/81/68/00/553816800.db2.gz IXEPWQUHRQQJRH-UHFFFAOYSA-N 0 2 524.686 3.799 40 0 KHABLN O=C(Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000030754651 553856487 /nfs/dbraw/zinc/85/64/87/553856487.db2.gz DSVBHPUJUUXJMP-UHFFFAOYSA-N 0 2 514.610 3.997 40 0 KHABLN O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000030755713 553856592 /nfs/dbraw/zinc/85/65/92/553856592.db2.gz KSGBNRGNTABOKJ-UHFFFAOYSA-N 0 2 514.610 3.997 40 0 KHABLN O=C(Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 ZINC000030864610 553859521 /nfs/dbraw/zinc/85/95/21/553859521.db2.gz BSFGCBJKOFTQRA-UHFFFAOYSA-N 0 2 508.581 3.936 40 0 KHABLN CCCc1nn2c(nc(O)c(C(c3ccc(Cl)cc3)c3c(O)nc4sc(CCC)nn4c3=O)c2=O)s1 ZINC000033353253 553924142 /nfs/dbraw/zinc/92/41/42/553924142.db2.gz AETCBRWPWNLMBX-UHFFFAOYSA-N 0 2 545.046 3.765 40 0 KHABLN N=C1NC(=O)[C@@H](CC(=O)N(Cc2cccs2)[C@@H](C(=O)NCc2ccccc2)c2ccccc2F)S1 ZINC000033938535 553979780 /nfs/dbraw/zinc/97/97/80/553979780.db2.gz IBSDFTKSNCPRNA-IFMALSPDSA-N 0 2 510.616 3.830 40 0 KHABLN N=C1NC(=O)[C@@H](CC(=O)N(Cc2cccs2)[C@H](C(=O)NCc2ccccc2)c2ccccc2F)S1 ZINC000033938536 553979742 /nfs/dbraw/zinc/97/97/42/553979742.db2.gz IBSDFTKSNCPRNA-IRLDBZIGSA-N 0 2 510.616 3.830 40 0 KHABLN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 ZINC000044902893 554309327 /nfs/dbraw/zinc/30/93/27/554309327.db2.gz RKNUNRCUOLWNSW-UHFFFAOYSA-N 0 2 520.658 3.512 40 0 KHABLN COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)c(Cl)c1Cl ZINC000044904746 554309747 /nfs/dbraw/zinc/30/97/47/554309747.db2.gz SMKVOHQPNRCGIU-UHFFFAOYSA-N 0 2 503.389 3.702 40 0 KHABLN COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000044904876 554309753 /nfs/dbraw/zinc/30/97/53/554309753.db2.gz PCQNNYFLIQUSBM-UHFFFAOYSA-N 0 2 521.642 3.594 40 0 KHABLN COc1cc2c(cc1OC)C(C[C@H]1CN(S(=O)(=O)c3ccc(Cl)cc3)CC[C@H]1CC(=O)[O-])=[NH+]CC2 ZINC000049590432 291815712 /nfs/dbraw/zinc/81/57/12/291815712.db2.gz QPYASIOFFHVGLS-WMZOPIPTSA-N 0 2 521.035 3.894 40 0 biogenic,in-vitro KHABLN Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(S(=O)(=O)Nc4ccccc4)c3)cc2)n1 ZINC000059852483 554451623 /nfs/dbraw/zinc/45/16/23/554451623.db2.gz LRJGMYILPQVWFK-UHFFFAOYSA-N 0 2 537.623 3.947 40 0 KHABLN Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 ZINC000059852608 554451758 /nfs/dbraw/zinc/45/17/58/554451758.db2.gz JJUAHIBIOYOPTB-UHFFFAOYSA-N 0 2 523.596 3.639 40 0 KHABLN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)ccc2C)cc1 ZINC000059853200 554453893 /nfs/dbraw/zinc/45/38/93/554453893.db2.gz XBQSIHNWFHUWQB-UHFFFAOYSA-N 0 2 537.623 3.947 40 0 KHABLN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3NS(=O)(=O)c3ccccc3)cc2)n1 ZINC000059924019 554474662 /nfs/dbraw/zinc/47/46/62/554474662.db2.gz XCCINOSWBJHJFD-UHFFFAOYSA-N 0 2 537.623 3.947 40 0 KHABLN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(NS(=O)(=O)c4ccccc4)c3)cc2)n1 ZINC000059924715 554475886 /nfs/dbraw/zinc/47/58/86/554475886.db2.gz DGZPUDJZUIRKOP-UHFFFAOYSA-N 0 2 537.623 3.947 40 0 KHABLN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 ZINC000060017884 554488512 /nfs/dbraw/zinc/48/85/12/554488512.db2.gz OIONOIHPYIIXQV-FQEVSTJZSA-N 0 2 548.712 3.557 40 0 KHABLN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 ZINC000060017890 554488597 /nfs/dbraw/zinc/48/85/97/554488597.db2.gz OIONOIHPYIIXQV-HXUWFJFHSA-N 0 2 548.712 3.557 40 0 KHABLN O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 ZINC000060018060 554488756 /nfs/dbraw/zinc/48/87/56/554488756.db2.gz JQKZFBMPFCXNME-UHFFFAOYSA-N 0 2 544.014 3.984 40 0 KHABLN O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl ZINC000060018330 554489372 /nfs/dbraw/zinc/48/93/72/554489372.db2.gz YOAVKQYXFBXOGS-UHFFFAOYSA-N 0 2 544.014 3.984 40 0 KHABLN Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)cc2C)cc1 ZINC000060028193 554491150 /nfs/dbraw/zinc/49/11/50/554491150.db2.gz HSTZBNNZEUYTBZ-UHFFFAOYSA-N 0 2 537.623 3.947 40 0 KHABLN COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000060028253 554491765 /nfs/dbraw/zinc/49/17/65/554491765.db2.gz OQTPGCVECLDWCQ-UHFFFAOYSA-N 0 2 581.676 3.737 40 0 KHABLN Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000060028257 554491700 /nfs/dbraw/zinc/49/17/00/554491700.db2.gz JMJFABDANJEWAO-UHFFFAOYSA-N 0 2 569.640 3.867 40 0 KHABLN COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1C(=O)N1CCCCCC1 ZINC000060028290 554492028 /nfs/dbraw/zinc/49/20/28/554492028.db2.gz QUIATVGBCBBLCC-UHFFFAOYSA-N 0 2 573.697 3.720 40 0 KHABLN Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)c2)cc1 ZINC000060028774 554495343 /nfs/dbraw/zinc/49/53/43/554495343.db2.gz AUIYRIYSLPYXPJ-UHFFFAOYSA-N 0 2 537.623 3.947 40 0 KHABLN Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3)cc2)n1 ZINC000060028785 554495658 /nfs/dbraw/zinc/49/56/58/554495658.db2.gz XQQIFFKXXRMGLV-UHFFFAOYSA-N 0 2 529.625 3.700 40 0 KHABLN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 ZINC000060043114 554497616 /nfs/dbraw/zinc/49/76/16/554497616.db2.gz GMWCLOFDLSFFQA-UHFFFAOYSA-N 0 2 599.554 3.887 40 0 KHABLN COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1C(=O)N1CCC(C)CC1 ZINC000060059942 554498213 /nfs/dbraw/zinc/49/82/13/554498213.db2.gz NWFGQRCWMXJMKE-UHFFFAOYSA-N 0 2 573.697 3.576 40 0 KHABLN Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(NS(=O)(=O)c4ccccc4)c3C)cc2)n1 ZINC000060060073 554498386 /nfs/dbraw/zinc/49/83/86/554498386.db2.gz SVYJQKFWWXTLFW-UHFFFAOYSA-N 0 2 537.623 3.947 40 0 KHABLN C[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21 ZINC000072131316 717133592 /nfs/dbraw/zinc/13/35/92/717133592.db2.gz VHQRUEIROGCZGH-GOSISDBHSA-O 0 2 551.597 3.929 40 0 KHABLN C[N+](C)(C)C[C@H](CC(=O)[O-])OC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21 ZINC000072131317 717133873 /nfs/dbraw/zinc/13/38/73/717133873.db2.gz VHQRUEIROGCZGH-SFHVURJKSA-O 0 2 551.597 3.929 40 0 KHABLN CCOc1ccc(S(=O)(=O)Nc2cccc(NS(=O)(=O)c3ccc(OCC)c(C)c3)n2)cc1C ZINC000096305751 553749133 /nfs/dbraw/zinc/74/91/33/553749133.db2.gz DTRSARSTLNSQBG-UHFFFAOYSA-N 0 2 505.618 4.097 40 0 KHABLN O=C(c1cccc(F)c1)N1CCc2nc3cc([C@@H]4CCCN(C(=O)c5cccc(F)c5)C4)[nH]n3c(=O)c2C1 ZINC000100492993 554403649 /nfs/dbraw/zinc/40/36/49/554403649.db2.gz UDBAJRQWUSAYDV-LJQANCHMSA-N 0 2 517.536 3.931 40 0 KHABLN O=C(c1cccc(F)c1)N1CCc2nc3cc([C@H]4CCCN(C(=O)c5cccc(F)c5)C4)[nH]n3c(=O)c2C1 ZINC000100492995 554403309 /nfs/dbraw/zinc/40/33/09/554403309.db2.gz UDBAJRQWUSAYDV-IBGZPJMESA-N 0 2 517.536 3.931 40 0 KHABLN O=C(Cc1cccs1)N1CCc2nc3cc([C@@H]4CCCN(C(=O)Cc5cccs5)C4)[nH]n3c(=O)c2C1 ZINC000100493003 554403662 /nfs/dbraw/zinc/40/36/62/554403662.db2.gz NXIQNSYAWITKHW-QGZVFWFLSA-N 0 2 521.668 3.634 40 0 KHABLN O=C(Cc1cccs1)N1CCc2nc3cc([C@H]4CCCN(C(=O)Cc5cccs5)C4)[nH]n3c(=O)c2C1 ZINC000100493005 554403398 /nfs/dbraw/zinc/40/33/98/554403398.db2.gz NXIQNSYAWITKHW-KRWDZBQOSA-N 0 2 521.668 3.634 40 0 KHABLN O=C(c1ccccc1F)N1CCc2nc3cc([C@@H]4CCCN(C(=O)c5ccccc5F)C4)[nH]n3c(=O)c2C1 ZINC000100493011 554403299 /nfs/dbraw/zinc/40/32/99/554403299.db2.gz DYADJSHOFDCBLK-QGZVFWFLSA-N 0 2 517.536 3.931 40 0 KHABLN O=C(c1ccccc1F)N1CCc2nc3cc([C@H]4CCCN(C(=O)c5ccccc5F)C4)[nH]n3c(=O)c2C1 ZINC000100493012 554403538 /nfs/dbraw/zinc/40/35/38/554403538.db2.gz DYADJSHOFDCBLK-KRWDZBQOSA-N 0 2 517.536 3.931 40 0 KHABLN 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COc1ccc(-c2noc(CNS(=O)(=O)c3nnc(NC(=O)c4ccc(Cl)cc4Cl)s3)n2)cc1 ZINC000223440644 571477021 /nfs/dbraw/zinc/47/70/21/571477021.db2.gz JQXWYCYZQHQQLU-UHFFFAOYSA-N 0 2 541.398 3.634 40 0 KHABLN Cc1ccccc1-c1noc(CNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)n1 ZINC000223458271 571479622 /nfs/dbraw/zinc/47/96/22/571479622.db2.gz ZTZVPOCQPZVGHX-UHFFFAOYSA-N 0 2 525.399 3.934 40 0 KHABLN COc1cccc(-c2noc(CNS(=O)(=O)c3nnc(NC(=O)c4ccc(Cl)cc4Cl)s3)n2)c1 ZINC000223664645 571522968 /nfs/dbraw/zinc/52/29/68/571522968.db2.gz YKKIEYXBQXPWNA-UHFFFAOYSA-N 0 2 541.398 3.634 40 0 KHABLN COc1ccc(-c2nnc(NS(=O)(=O)c3nnc(NC(=O)c4ccc(Cl)cc4)s3)s2)cc1 ZINC000223899394 571570831 /nfs/dbraw/zinc/57/08/31/571570831.db2.gz PDNLDFFVLADNRW-UHFFFAOYSA-N 0 2 508.994 3.772 40 0 KHABLN Cc1ccc(-c2noc(CNS(=O)(=O)c3nnc(NC(=O)c4ccc(Cl)cc4Cl)s3)n2)cc1 ZINC000224086595 571608096 /nfs/dbraw/zinc/60/80/96/571608096.db2.gz MAOFHEFRVRQIRL-UHFFFAOYSA-N 0 2 525.399 3.934 40 0 KHABLN O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000224390208 571536147 /nfs/dbraw/zinc/53/61/47/571536147.db2.gz DYPJMEMACVQEKN-UHFFFAOYSA-N 0 2 549.696 3.532 40 0 KHABLN Cc1cccc(-c2noc(CNS(=O)(=O)c3nnc(NC(=O)c4ccc(Cl)cc4Cl)s3)n2)c1 ZINC000224954958 571633469 /nfs/dbraw/zinc/63/34/69/571633469.db2.gz FTNJXEKAFIECDU-UHFFFAOYSA-N 0 2 525.399 3.934 40 0 KHABLN COc1ccc(-c2nnc(NS(=O)(=O)c3nnc(NC(=O)c4ccccc4Cl)s3)s2)cc1 ZINC000225146401 571652024 /nfs/dbraw/zinc/65/20/24/571652024.db2.gz CLFIVSKOZQMVHL-UHFFFAOYSA-N 0 2 508.994 3.772 40 0 KHABLN O=C(Nc1nnc(S(=O)(=O)NCc2ccc(-n3ccnc3)cc2)s1)c1ccc(Cl)cc1Cl ZINC000225542109 571906857 /nfs/dbraw/zinc/90/68/57/571906857.db2.gz AHEQIGJVZKWEPY-UHFFFAOYSA-N 0 2 509.400 3.761 40 0 KHABLN COc1ccc(Br)cc1S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000225871256 572079562 /nfs/dbraw/zinc/07/95/62/572079562.db2.gz DKMQKRCOHLUPMM-UHFFFAOYSA-N 0 2 503.440 3.823 40 0 KHABLN O=C([O-])c1cnc(N2CC[NH+](CCOc3ccccc3F)CC2)nc1COc1ccc2c(c1)CCCC2 ZINC000257278381 572313623 /nfs/dbraw/zinc/31/36/23/572313623.db2.gz OCAOCJBJUFRKAQ-UHFFFAOYSA-N 0 2 506.578 3.973 40 0 KHABLN O=C([O-])c1cnc(N2CC[NH+](CCOc3ccccc3F)CC2)nc1COc1ccc(F)c(Cl)c1 ZINC000257326047 572318446 /nfs/dbraw/zinc/31/84/46/572318446.db2.gz WVOAWBACCUEDLB-UHFFFAOYSA-N 0 2 504.921 3.886 40 0 KHABLN CCCSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N[C@@H]2c1cccc(OC)c1OCC(=O)[O-] ZINC000261362145 572104175 /nfs/dbraw/zinc/10/41/75/572104175.db2.gz GLQQXPRVWYAGGG-FQEVSTJZSA-O 0 2 534.412 3.846 40 0 KHABLN CCCSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N[C@H]2c1cccc(OC)c1OCC(=O)[O-] ZINC000261362146 572104189 /nfs/dbraw/zinc/10/41/89/572104189.db2.gz GLQQXPRVWYAGGG-HXUWFJFHSA-O 0 2 534.412 3.846 40 0 KHABLN COc1cc([C@H]2Nc3ccccc3-c3c(=O)[nH]c(SCc4ccccc4)n[n+]32)ccc1OCC(=O)[O-] ZINC000261363629 572105724 /nfs/dbraw/zinc/10/57/24/572105724.db2.gz UTRDZWYRVNBIOA-DEOSSOPVSA-O 0 2 503.560 3.873 40 0 KHABLN COc1cc([C@@H]2Nc3ccccc3-c3c(=O)[nH]c(SCc4ccccc4)n[n+]32)ccc1OCC(=O)[O-] ZINC000261363630 572105917 /nfs/dbraw/zinc/10/59/17/572105917.db2.gz UTRDZWYRVNBIOA-XMMPIXPASA-O 0 2 503.560 3.873 40 0 KHABLN CCCSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N[C@@H]2c1ccccc1OCC(=O)[O-] ZINC000261363994 572106349 /nfs/dbraw/zinc/10/63/49/572106349.db2.gz IZWIAJYARSDFCB-IBGZPJMESA-O 0 2 504.386 3.837 40 0 KHABLN CCCSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N[C@H]2c1ccccc1OCC(=O)[O-] ZINC000261363995 572106477 /nfs/dbraw/zinc/10/64/77/572106477.db2.gz IZWIAJYARSDFCB-LJQANCHMSA-O 0 2 504.386 3.837 40 0 KHABLN CCOc1cc([C@H]2Nc3ccc(Br)cc3-c3c(=O)[nH]c(SCC)n[n+]32)ccc1OCC(=O)[O-] ZINC000261364407 572106895 /nfs/dbraw/zinc/10/68/95/572106895.db2.gz LHRSOBHJOQGNQX-FQEVSTJZSA-O 0 2 534.412 3.846 40 0 KHABLN CCOc1cc([C@@H]2Nc3ccc(Br)cc3-c3c(=O)[nH]c(SCC)n[n+]32)ccc1OCC(=O)[O-] ZINC000261364408 572106956 /nfs/dbraw/zinc/10/69/56/572106956.db2.gz LHRSOBHJOQGNQX-HXUWFJFHSA-O 0 2 534.412 3.846 40 0 KHABLN C=CCSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N[C@@H]2c1ccc(OCC(=O)[O-])cc1 ZINC000261366368 572109274 /nfs/dbraw/zinc/10/92/74/572109274.db2.gz ZFUIWSJJWLMNIV-IBGZPJMESA-O 0 2 502.370 3.613 40 0 KHABLN C=CCSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N[C@H]2c1ccc(OCC(=O)[O-])cc1 ZINC000261366369 572108911 /nfs/dbraw/zinc/10/89/11/572108911.db2.gz ZFUIWSJJWLMNIV-LJQANCHMSA-O 0 2 502.370 3.613 40 0 KHABLN COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c2ccc(F)cc2)cc1 ZINC000408547659 572226227 /nfs/dbraw/zinc/22/62/27/572226227.db2.gz KSPWJJBWZSYBHI-UHFFFAOYSA-N 0 2 576.653 3.926 40 0 KHABLN CCOC(=O)c1c(NS(=O)(=O)c2ccc(OC)c(I)c2)sc2c1CCC2 ZINC000408616924 572279128 /nfs/dbraw/zinc/27/91/28/572279128.db2.gz DDMXJANNIJPKHA-UHFFFAOYSA-N 0 2 507.371 3.828 40 0 KHABLN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 ZINC000408678309 572319663 /nfs/dbraw/zinc/31/96/63/572319663.db2.gz FIYQYOOASYPWDK-UHFFFAOYSA-N 0 2 555.103 3.778 40 0 KHABLN O=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000408678988 572320143 /nfs/dbraw/zinc/32/01/43/572320143.db2.gz HFHJLMRVBGKMPB-UHFFFAOYSA-N 0 2 544.611 3.897 40 0 KHABLN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 ZINC000408680993 1066541836 /nfs/dbraw/zinc/54/18/36/1066541836.db2.gz VDTNECWMUSGANZ-UHFFFAOYSA-N 0 2 555.103 3.778 40 0 KHABLN CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)CC2)cc1 ZINC000408681528 1066541209 /nfs/dbraw/zinc/54/12/09/1066541209.db2.gz XDEYDSFZLMJMPC-UHFFFAOYSA-N 0 2 552.725 3.705 40 0 KHABLN CS(=O)(=O)N(CCCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cccc(Cl)c1 ZINC000408681921 1066541153 /nfs/dbraw/zinc/54/11/53/1066541153.db2.gz WCORAPUVSUUMBJ-UHFFFAOYSA-N 0 2 529.065 3.782 40 0 KHABLN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 ZINC000408682529 1066540742 /nfs/dbraw/zinc/54/07/42/1066540742.db2.gz YTYFKGUMXBLUQY-UHFFFAOYSA-N 0 2 573.093 3.917 40 0 KHABLN COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1C(=O)N1CCCCCC1 ZINC000408693464 1066544465 /nfs/dbraw/zinc/54/44/65/1066544465.db2.gz VQEQIYACWJVJFS-UHFFFAOYSA-N 0 2 550.684 3.770 40 0 KHABLN CS(=O)(=O)N(CCCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(Cl)cc1 ZINC000408694481 1066543648 /nfs/dbraw/zinc/54/36/48/1066543648.db2.gz IJPONAWSYRDIQO-UHFFFAOYSA-N 0 2 529.065 3.782 40 0 KHABLN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 ZINC000408695211 1066543446 /nfs/dbraw/zinc/54/34/46/1066543446.db2.gz NUOBLRAFFAIKKX-UHFFFAOYSA-N 0 2 555.103 3.778 40 0 KHABLN Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000408701224 1066551215 /nfs/dbraw/zinc/55/12/15/1066551215.db2.gz UOWJFNOSCFJAKA-UHFFFAOYSA-N 0 2 534.685 3.925 40 0 KHABLN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl ZINC000408701406 1066551308 /nfs/dbraw/zinc/55/13/08/1066551308.db2.gz XKYRQIUZIZOEQG-UHFFFAOYSA-N 0 2 527.049 3.634 40 0 KHABLN Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000408703961 1066550118 /nfs/dbraw/zinc/55/01/18/1066550118.db2.gz XCIOYRAUKURNDW-UHFFFAOYSA-N 0 2 520.658 3.679 40 0 KHABLN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1 ZINC000408713826 1066554033 /nfs/dbraw/zinc/55/40/33/1066554033.db2.gz AAQHUBFYYWRICR-UHFFFAOYSA-N 0 2 548.712 3.557 40 0 KHABLN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 ZINC000408714007 1066553978 /nfs/dbraw/zinc/55/39/78/1066553978.db2.gz GISRCNNLEYARPQ-HSZRJFAPSA-N 0 2 570.674 3.680 40 0 KHABLN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 ZINC000408714008 1066553939 /nfs/dbraw/zinc/55/39/39/1066553939.db2.gz GISRCNNLEYARPQ-QHCPKHFHSA-N 0 2 570.674 3.680 40 0 KHABLN CSc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1C(=O)N1CCCC1 ZINC000408714885 1066553314 /nfs/dbraw/zinc/55/33/14/1066553314.db2.gz RTIBIRXDJNVSJH-UHFFFAOYSA-N 0 2 538.698 3.703 40 0 KHABLN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCOCC3)c2)cc1 ZINC000408714894 1066553482 /nfs/dbraw/zinc/55/34/82/1066553482.db2.gz SAOIAUSOUAJSSP-UHFFFAOYSA-N 0 2 591.733 3.800 40 0 KHABLN O=c1/c(=C/c2cc(Br)c(O)c(Br)c2O)sc2nc3cc(Br)cnc3n12 ZINC000408720626 1066557968 /nfs/dbraw/zinc/55/79/68/1066557968.db2.gz ANOQLOOEKPAMMS-MBXJOHMKSA-N 0 2 548.010 3.551 40 0 KHABLN CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Cl)c(O)c(Br)c4)c(=O)n32)cc1OCC ZINC000408935755 1066616334 /nfs/dbraw/zinc/61/63/34/1066616334.db2.gz NOIKLCBLCBHPJN-PKZJLGKPSA-N 0 2 593.883 3.937 40 0 KHABLN CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Cl)c(O)c(Br)c4)c(=O)n32)cc1OCC ZINC000408935757 1066616302 /nfs/dbraw/zinc/61/63/02/1066616302.db2.gz NOIKLCBLCBHPJN-UYNZCYITSA-N 0 2 593.883 3.937 40 0 KHABLN CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Cl)c(O)c(Cl)c4)c(=O)n32)cc1OCC ZINC000408936616 1066615574 /nfs/dbraw/zinc/61/55/74/1066615574.db2.gz PIHZCMYQFMTMDJ-PKZJLGKPSA-N 0 2 549.432 3.828 40 0 KHABLN CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Cl)c(O)c(Cl)c4)c(=O)n32)cc1OCC ZINC000408936618 1066615640 /nfs/dbraw/zinc/61/56/40/1066615640.db2.gz PIHZCMYQFMTMDJ-UYNZCYITSA-N 0 2 549.432 3.828 40 0 KHABLN CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(=O)/c(=C/c3cc(Cl)c(O)c(Br)c3)sc2=N1 ZINC000409034345 1066256058 /nfs/dbraw/zinc/25/60/58/1066256058.db2.gz NOOODLRSTBWGKG-DPWKNNTCSA-N 0 2 533.831 3.920 40 0 KHABLN CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(=O)/c(=C/c3cc(Cl)c(O)c(Br)c3)sc2=N1 ZINC000409034352 1066255226 /nfs/dbraw/zinc/25/52/26/1066255226.db2.gz NOOODLRSTBWGKG-XGHXRCDJSA-N 0 2 533.831 3.920 40 0 KHABLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(O)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409042851 1066689444 /nfs/dbraw/zinc/68/94/44/1066689444.db2.gz XYGPZMVWPDOQTK-AXADVEHHSA-N 0 2 665.946 3.870 40 0 KHABLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(O)c(Br)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409042853 1066689522 /nfs/dbraw/zinc/68/95/22/1066689522.db2.gz XYGPZMVWPDOQTK-XFOXHJFNSA-N 0 2 665.946 3.870 40 0 KHABLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(O)c(Cl)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409045990 1066687320 /nfs/dbraw/zinc/68/73/20/1066687320.db2.gz QSPDNCVQLXQTFL-AXADVEHHSA-N 0 2 621.495 3.761 40 0 KHABLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(O)c(Cl)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409045992 1066259112 /nfs/dbraw/zinc/25/91/12/1066259112.db2.gz QSPDNCVQLXQTFL-XFOXHJFNSA-N 0 2 621.495 3.761 40 0 KHABLN Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3cc(Br)c(O)c(Br)c3)C2=O)c1 ZINC000409102836 1066727233 /nfs/dbraw/zinc/72/72/33/1066727233.db2.gz FGWFJIVDMOAGOK-OVCLIPMQSA-N 0 2 509.154 3.757 40 0 KHABLN COc1ccc(OC)c(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 ZINC000409169374 1066756790 /nfs/dbraw/zinc/75/67/90/1066756790.db2.gz YATNBSVZDBAVIK-UHFFFAOYSA-N 0 2 648.741 3.812 40 0 KHABLN COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c2ccc(F)cc2)cc1OC ZINC000409180664 1066759083 /nfs/dbraw/zinc/75/90/83/1066759083.db2.gz XWRFBMJQPSDZPI-UHFFFAOYSA-N 0 2 606.679 3.934 40 0 KHABLN O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000409181927 1066759225 /nfs/dbraw/zinc/75/92/25/1066759225.db2.gz GUOFEZTVFRSOQB-UHFFFAOYSA-N 0 2 604.663 3.688 40 0 KHABLN O=C(CN1C(=O)N/C(=C/c2cc(Br)c(O)c(Br)c2)C1=O)Nc1ccccc1F ZINC000409211691 1066767600 /nfs/dbraw/zinc/76/76/00/1066767600.db2.gz OBHMIWRLRKQEDN-VGOFMYFVSA-N 0 2 513.117 3.588 40 0 KHABLN COc1ccc(Br)cc1N1C(=O)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1=O ZINC000409292111 1066787860 /nfs/dbraw/zinc/78/78/60/1066787860.db2.gz ZQOQZLQVMSTLRT-OYRHEFFESA-N 0 2 524.323 3.782 40 0 KHABLN O=C(O[C@H]1C(=O)N(c2cccc(I)c2)C(=O)[C@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000409294935 1066789413 /nfs/dbraw/zinc/78/94/13/1066789413.db2.gz CKNXOIOYUGTEOK-BGYRXZFFSA-N 0 2 541.297 3.616 40 0 KHABLN O=C(O[C@H]1C(=O)N(c2ccc(I)cc2)C(=O)[C@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000409298366 1066791448 /nfs/dbraw/zinc/79/14/48/1066791448.db2.gz ZFNDSJDNXTVIJA-BGYRXZFFSA-N 0 2 541.297 3.616 40 0 KHABLN O=C(O[C@H]1C(=O)N(c2ccccc2I)C(=O)[C@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000409300662 1066791004 /nfs/dbraw/zinc/79/10/04/1066791004.db2.gz XZJQCESPWTZPAN-BGYRXZFFSA-N 0 2 541.297 3.616 40 0 KHABLN COC(=O)c1c(NS(=O)(=O)c2ccc(OC)c(I)c2)sc2c1CCCC2 ZINC000409410565 1066835201 /nfs/dbraw/zinc/83/52/01/1066835201.db2.gz OBQUNBBLROZOJT-UHFFFAOYSA-N 0 2 507.371 3.828 40 0 KHABLN CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=Cc3c(c(C)nn3-c3nc4nc5ccccc5c-4n[nH]3)C1=O)O2 ZINC001547139557 1066876026 /nfs/dbraw/zinc/87/60/26/1066876026.db2.gz SUDLFIYOMXSXQF-MHZLTWQESA-N 0 2 508.494 3.810 40 0 KHABLN CC(C)c1nc(NS(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/CCCC(O)(O)C(=O)OC(C)(C)C ZINC001570001154 1066879778 /nfs/dbraw/zinc/87/97/78/1066879778.db2.gz OWHQDDJIIOSDDM-CSKARUKUSA-N 0 2 523.627 3.984 40 0 KHABLN