smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1cc(O)c2sc3nc4c(cc3c2[nH]1)CCCCCC4 ZINC000005338013 181231146 /nfs/dbraw/zinc/23/11/46/181231146.db2.gz LWMVXCGILMDZOT-UHFFFAOYSA-N 0 2 300.383 3.502 50 0 DHAALN CC[C@@H](C)NS(=O)(=O)c1ccc(Oc2ccc(C)cc2)cc1 ZINC000006934978 181408032 /nfs/dbraw/zinc/40/80/32/181408032.db2.gz YEXNFBBNQFLJDL-CQSZACIVSA-N 0 2 319.426 3.864 50 0 DHAALN CCC(=O)Nc1cc(C)nn1-c1nc(-c2ccccc2)cs1 ZINC000012441677 181762956 /nfs/dbraw/zinc/76/29/56/181762956.db2.gz LUBBWMNWGUTKFP-UHFFFAOYSA-N 0 2 312.398 3.653 50 0 DHAALN CCOc1ccc(Nc2nnc(-c3ccc(C)cc3)c(=O)[nH]2)cc1 ZINC000016777320 182060181 /nfs/dbraw/zinc/06/01/81/182060181.db2.gz UPNYPBKGRUFDOU-UHFFFAOYSA-N 0 2 322.368 3.695 50 0 DHAALN Cc1cc(-c2ccc(S(=O)(=O)Nc3ccccc3)s2)on1 ZINC000020978483 182256544 /nfs/dbraw/zinc/25/65/44/182256544.db2.gz HETJIKRULNENEM-UHFFFAOYSA-N 0 2 320.395 3.512 50 0 DHAALN CC(C)c1ccc(-c2nnc(-c3ccccc3N)[nH]c2=O)cc1 ZINC000058047002 184070782 /nfs/dbraw/zinc/07/07/82/184070782.db2.gz XTSYHRZTTBOTGF-UHFFFAOYSA-N 0 2 306.369 3.617 50 0 DHAALN Oc1c(Br)cc(Br)cc1-c1ccno1 ZINC000096330831 563420646 /nfs/dbraw/zinc/42/06/46/563420646.db2.gz XUMHJJXHJNIEFC-UHFFFAOYSA-N 0 2 318.952 3.572 50 0 DHAALN Cc1ccc(O)c(C(=O)C=C(O)c2ccccc2OC(C)C)c1 ZINC000100474611 563550865 /nfs/dbraw/zinc/55/08/65/563550865.db2.gz ZZIMWUHCLFWAHE-UHFFFAOYSA-N 0 2 312.365 3.944 50 0 biogenic DHAALN CC1CCC(n2c(=O)c3cc4c(cc3[nH]c2=S)OCO4)CC1 ZINC000000425074 563612159 /nfs/dbraw/zinc/61/21/59/563612159.db2.gz OOAAOFNIWJHOPY-UHFFFAOYSA-N 0 2 318.398 3.539 50 0 DHAALN O=c1c2ccc(Cl)cc2[nH]c(=S)n1CCc1ccccc1 ZINC000000425263 563612666 /nfs/dbraw/zinc/61/26/66/563612666.db2.gz DIUZPNITKSZUOY-UHFFFAOYSA-N 0 2 316.813 3.955 50 0 DHAALN O=c1nc(CSc2ccc3c(c2)CCC3)[nH]c2ccsc21 ZINC000012774734 563828903 /nfs/dbraw/zinc/82/89/03/563828903.db2.gz OSLQNRADXPLGEN-UHFFFAOYSA-N 0 2 314.435 3.766 50 0 DHAALN CCCCC(=O)Nc1ccc([N@@H+]2CCC[C@@H](C)C2)cc1C(=O)[O-] ZINC000064588913 563890585 /nfs/dbraw/zinc/89/05/85/563890585.db2.gz KOUHNQWKRGZHGF-CYBMUJFWSA-N 0 2 318.417 3.750 50 0 DHAALN CCCCC(=O)Nc1ccc([N@H+]2CCC[C@@H](C)C2)cc1C(=O)[O-] ZINC000064588913 563890587 /nfs/dbraw/zinc/89/05/87/563890587.db2.gz KOUHNQWKRGZHGF-CYBMUJFWSA-N 0 2 318.417 3.750 50 0 DHAALN Cc1cc(C)c(S(=O)(=O)Nc2noc3ccccc32)c(C)c1 ZINC000007363545 563905336 /nfs/dbraw/zinc/90/53/36/563905336.db2.gz HQGHRYYVQPJEMP-UHFFFAOYSA-N 0 2 316.382 3.554 50 0 DHAALN CC1(C)C[C@H]([NH2+]CCc2cn3ccccc3[nH+]2)c2ccccc2O1 ZINC000095967252 563932980 /nfs/dbraw/zinc/93/29/80/563932980.db2.gz YCKCDDPJTSJMMB-KRWDZBQOSA-N 0 2 321.424 3.769 50 0 DHAALN Cc1ccccc1NC(=O)c1[nH]nc2c1COc1ccccc1-2 ZINC000009728654 563957649 /nfs/dbraw/zinc/95/76/49/563957649.db2.gz RPWMCGFZUTVWOY-UHFFFAOYSA-N 0 2 305.337 3.530 50 0 DHAALN Cc1ccc(SCc2nc(=O)c3sccc3[nH]2)c(C)c1 ZINC000005263264 181223371 /nfs/dbraw/zinc/22/33/71/181223371.db2.gz KJNQDEFHTIATTG-UHFFFAOYSA-N 0 2 302.424 3.894 50 0 DHAALN CCOc1ccc(Oc2coc3c(C)c(O)ccc3c2=O)cc1 ZINC000005906619 181295031 /nfs/dbraw/zinc/29/50/31/181295031.db2.gz GSDSXSRSLWFBER-UHFFFAOYSA-N 0 2 312.321 3.998 50 0 DHAALN Cc1cc(O)cc2occ(-c3cnn(-c4ccccc4)c3)c(=O)c12 ZINC000006556535 181354525 /nfs/dbraw/zinc/35/45/25/181354525.db2.gz ZQVWVUZVKFZJIO-UHFFFAOYSA-N 0 2 318.332 3.660 50 0 DHAALN Cc1cc(C(F)(F)F)nc(Nc2nc(C)c3ccccc3n2)n1 ZINC000018024932 431616520 /nfs/dbraw/zinc/61/65/20/431616520.db2.gz IUPWUZSLIMVDAZ-UHFFFAOYSA-N 0 2 319.290 3.799 50 0 DHAALN CCc1cc2c([nH]c(=S)n(Cc3ccc(F)cc3)c2=O)s1 ZINC000006564803 331496868 /nfs/dbraw/zinc/49/68/68/331496868.db2.gz NKCVDYKJOHRCFK-UHFFFAOYSA-N 0 2 320.414 3.870 50 0 DHAALN CC(C)Cn1c(=O)c2c3c(sc2[nH]c1=S)C[C@@H](C)CC3 ZINC000006511842 563332763 /nfs/dbraw/zinc/33/27/63/563332763.db2.gz KOBVSEIZNRYRFN-VIFPVBQESA-N 0 2 308.472 3.901 50 0 DHAALN O=c1c2oc3ccccc3c2[nH]c(=S)n1Cc1cccs1 ZINC000004370973 563374896 /nfs/dbraw/zinc/37/48/96/563374896.db2.gz GVTNRAQALXTRFZ-UHFFFAOYSA-N 0 2 314.391 3.915 50 0 DHAALN Cc1cc2nc(CSc3ccc(Cl)cc3)cc(=O)n2[nH]1 ZINC000100312527 563549381 /nfs/dbraw/zinc/54/93/81/563549381.db2.gz LXGGLQZWJHWJPD-UHFFFAOYSA-N 0 2 305.790 3.689 50 0 DHAALN COc1ccccc1C(=O)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000000527720 563630452 /nfs/dbraw/zinc/63/04/52/563630452.db2.gz YVAVMJIIJFOHFE-UHFFFAOYSA-N 0 2 312.152 3.960 50 0 DHAALN Cc1ccc(Cn2c(=O)c3sccc3[nH]c2=S)cc1C ZINC000103647299 563669799 /nfs/dbraw/zinc/66/97/99/563669799.db2.gz DQMFIEZMSFWTHH-UHFFFAOYSA-N 0 2 302.424 3.786 50 0 DHAALN CC[C@H](C)c1ccc(NS(=O)(=O)c2c(C)noc2C)cc1 ZINC000007057609 563901965 /nfs/dbraw/zinc/90/19/65/563901965.db2.gz IDRPILLJTYVIQF-JTQLQIEISA-N 0 2 308.403 3.606 50 0 DHAALN CSc1ccc(NS(=O)(=O)c2ccc(C)s2)cc1F ZINC000089657277 563910963 /nfs/dbraw/zinc/91/09/63/563910963.db2.gz AJUMDVKCZNIXLQ-UHFFFAOYSA-N 0 2 317.432 3.718 50 0 DHAALN O=C(CSc1n[nH]c(=O)[nH]1)c1ccc(C2CCCCC2)cc1 ZINC000170600457 197785079 /nfs/dbraw/zinc/78/50/79/197785079.db2.gz HRERQTWKPAXZGK-UHFFFAOYSA-N 0 2 317.414 3.533 50 0 DHAALN O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1cccs1 ZINC000004905444 181171838 /nfs/dbraw/zinc/17/18/38/181171838.db2.gz HIEBUDJHJYAXFV-UHFFFAOYSA-N 0 2 307.318 3.568 50 0 DHAALN CCCCn1c(=O)c2c3c(sc2[nH]c1=S)CCCCC3 ZINC000005690439 181273199 /nfs/dbraw/zinc/27/31/99/181273199.db2.gz ZYHKBPKEFYXARM-UHFFFAOYSA-N 0 2 308.472 3.816 50 0 DHAALN CC[C@@H](C)[N@H+](CC(=O)[O-])Cc1csc(-c2ccc(F)cc2)n1 ZINC000236860184 202040594 /nfs/dbraw/zinc/04/05/94/202040594.db2.gz FYMLWWMDXDSEHH-LLVKDONJSA-N 0 2 322.405 3.634 50 0 DHAALN CC[C@@H](C)[N@@H+](CC(=O)[O-])Cc1csc(-c2ccc(F)cc2)n1 ZINC000236860184 202040597 /nfs/dbraw/zinc/04/05/97/202040597.db2.gz FYMLWWMDXDSEHH-LLVKDONJSA-N 0 2 322.405 3.634 50 0 DHAALN Cc1nc2ccc(NS(=O)(=O)c3ccccc3F)cc2s1 ZINC000007505258 181470463 /nfs/dbraw/zinc/47/04/63/181470463.db2.gz XNXHCSQFZPSVNG-UHFFFAOYSA-N 0 2 322.386 3.545 50 0 DHAALN Cc1cc2c([nH]c(=S)n(CCc3ccc(F)cc3)c2=O)s1 ZINC000017055345 182072608 /nfs/dbraw/zinc/07/26/08/182072608.db2.gz NXESVDGJBWNFDN-UHFFFAOYSA-N 0 2 320.414 3.811 50 0 DHAALN Fc1ccc2nc(Nc3ncccn3)nc(-c3ccccc3)c2c1 ZINC000020102289 182186641 /nfs/dbraw/zinc/18/66/41/182186641.db2.gz ZIPYZODUPNBDRW-UHFFFAOYSA-N 0 2 317.327 3.970 50 0 DHAALN CCOc1ccccc1CCC(=O)NCC1(c2ccccc2)CC1 ZINC000024499920 182382151 /nfs/dbraw/zinc/38/21/51/182382151.db2.gz BESHGFAMXLDMMY-UHFFFAOYSA-N 0 2 323.436 3.866 50 0 DHAALN Cc1cnc(NS(=O)(=O)c2cc(Cl)ccc2Cl)s1 ZINC000028225480 425820289 /nfs/dbraw/zinc/82/02/89/425820289.db2.gz WJKGFSNFLQXBPB-UHFFFAOYSA-N 0 2 323.226 3.559 50 0 DHAALN CC(C)Cn1c(=O)c2c3c(sc2[nH]c1=S)C[C@H](C)CC3 ZINC000006511708 563332303 /nfs/dbraw/zinc/33/23/03/563332303.db2.gz KOBVSEIZNRYRFN-SECBINFHSA-N 0 2 308.472 3.901 50 0 DHAALN O=S(=O)(Nc1ccc(Cl)c(Cl)c1)c1cccs1 ZINC000000812381 563271967 /nfs/dbraw/zinc/27/19/67/563271967.db2.gz LWFZGVUXTBSSHN-UHFFFAOYSA-N 0 2 308.211 3.856 50 0 DHAALN CC(C)Cn1c(=O)c2c([nH]c1=S)sc1c2CC(C)(C)OC1 ZINC000001302162 563280664 /nfs/dbraw/zinc/28/06/64/563280664.db2.gz ZKFALRSWUBURMG-UHFFFAOYSA-N 0 2 324.471 3.628 50 0 DHAALN Cc1ccc(-n2c(=O)cc(O)nc2SCc2ccccc2)cc1 ZINC000008716686 563350113 /nfs/dbraw/zinc/35/01/13/563350113.db2.gz LYMWZCZMBIIRJZ-UHFFFAOYSA-N 0 2 324.405 3.539 50 0 DHAALN Cc1cc(C[NH+]2CCC(c3[nH]c4c(cccc4C)[nH+]3)CC2)on1 ZINC000215433464 563705373 /nfs/dbraw/zinc/70/53/73/563705373.db2.gz FNJHBBFEWZLZLU-UHFFFAOYSA-N 0 2 310.401 3.547 50 0 DHAALN Cc1ccc(C)c(S(=O)(=O)Nc2nc3ccccc3s2)c1 ZINC000002749592 180952289 /nfs/dbraw/zinc/95/22/89/180952289.db2.gz JDZHFJHAOAJHIW-UHFFFAOYSA-N 0 2 318.423 3.714 50 0 DHAALN CCOc1ccccc1Oc1c(C)oc2cc(O)ccc2c1=O ZINC000005907073 181295251 /nfs/dbraw/zinc/29/52/51/181295251.db2.gz GUZPIULGVYVDEE-UHFFFAOYSA-N 0 2 312.321 3.998 50 0 biogenic DHAALN Cc1ccc(Nc2nnc(Cc3ccccc3)c(=O)[nH]2)c(C)c1 ZINC000016777356 182059962 /nfs/dbraw/zinc/05/99/62/182059962.db2.gz LVSQLFFYDLDWBS-UHFFFAOYSA-N 0 2 306.369 3.528 50 0 DHAALN O=c1c(-c2nc(-c3ccccc3Cl)no2)c[nH]c2ccccc21 ZINC000020732806 182244894 /nfs/dbraw/zinc/24/48/94/182244894.db2.gz IWHKZJQFUHNIOW-UHFFFAOYSA-N 0 2 323.739 3.899 50 0 DHAALN Cc1ccc2[nH]cc(-c3nc(-c4cccs4)no3)c(=O)c2c1 ZINC000057354808 184035487 /nfs/dbraw/zinc/03/54/87/184035487.db2.gz NBEOTFDGSXAMPJ-UHFFFAOYSA-N 0 2 309.350 3.615 50 0 DHAALN Cc1cccc(C)c1NS(=O)(=O)c1ccc(Cl)s1 ZINC000007409056 563906155 /nfs/dbraw/zinc/90/61/55/563906155.db2.gz ADAWXBZUJJSRLA-UHFFFAOYSA-N 0 2 301.820 3.819 50 0 DHAALN O=c1c2cc(OC(F)(F)F)ccc2[nH]c(O)c1-c1ccccc1 ZINC000000173641 563227908 /nfs/dbraw/zinc/22/79/08/563227908.db2.gz ZDQQSUPCZSYFKN-UHFFFAOYSA-N 0 2 321.254 3.799 50 0 DHAALN O=c1[nH]c2ccc(OC(F)(F)F)cc2c(O)c1-c1ccccc1 ZINC000000173641 563227913 /nfs/dbraw/zinc/22/79/13/563227913.db2.gz ZDQQSUPCZSYFKN-UHFFFAOYSA-N 0 2 321.254 3.799 50 0 DHAALN O=C(NC(=O)c1ccccc1)Oc1c(Cl)cccc1Cl ZINC000000291448 563236602 /nfs/dbraw/zinc/23/66/02/563236602.db2.gz UVUYEXHXIKEELC-UHFFFAOYSA-N 0 2 310.136 3.922 50 0 DHAALN O=C(Nc1nc2ccccc2[nH]1)c1cc(Cl)cc(Cl)c1O ZINC000000390777 563249321 /nfs/dbraw/zinc/24/93/21/563249321.db2.gz BXZSOXCWNPDJGO-UHFFFAOYSA-N 0 2 322.151 3.828 50 0 DHAALN O=C([O-])c1ccccc1-c1[nH+]ccn1CCc1cccc(F)c1 ZINC000067673806 563488447 /nfs/dbraw/zinc/48/84/47/563488447.db2.gz VVLPOTYBDJPFTR-UHFFFAOYSA-N 0 2 310.328 3.630 50 0 DHAALN COc1ccccc1C1=NN(c2nc3ccccc3s2)C(=O)C1 ZINC000100134580 563546562 /nfs/dbraw/zinc/54/65/62/563546562.db2.gz HDWXXVAVOSCSMA-UHFFFAOYSA-N 0 2 323.377 3.863 50 0 DHAALN COc1ccccc1-c1cc(=O)n(-c2nc3ccccc3s2)[nH]1 ZINC000100134580 563546566 /nfs/dbraw/zinc/54/65/66/563546566.db2.gz HDWXXVAVOSCSMA-UHFFFAOYSA-N 0 2 323.377 3.863 50 0 DHAALN Cc1ccc(-c2nc3c(Cl)cc(Cl)cc3c(=O)n2O)cc1 ZINC000001382191 563813613 /nfs/dbraw/zinc/81/36/13/563813613.db2.gz SBQRAGGWXVKOGX-UHFFFAOYSA-N 0 2 321.163 3.916 50 0 DHAALN O=c1c2oc3ccccc3c2[nH]c(=S)n1Cc1ccccc1 ZINC000100927688 563821647 /nfs/dbraw/zinc/82/16/47/563821647.db2.gz RKNJRYMLSYCRGO-UHFFFAOYSA-N 0 2 308.362 3.854 50 0 DHAALN O=c1nc(CSC/C=C\c2ccccc2)[nH]c2ccsc21 ZINC000096715686 185385934 /nfs/dbraw/zinc/38/59/34/185385934.db2.gz IICSTVVIMISDII-DAXSKMNVSA-N 0 2 314.435 3.931 50 0 DHAALN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1n[nH]c(=S)o1 ZINC000005685917 181271984 /nfs/dbraw/zinc/27/19/84/181271984.db2.gz YGEHNQHQOLZSLV-NSHDSACASA-N 0 2 321.402 3.541 50 0 DHAALN CCCc1cc2c(cc1O)occ(-c1csc(C)n1)c2=O ZINC000005904274 181295322 /nfs/dbraw/zinc/29/53/22/181295322.db2.gz GKYKQIDUQINTRT-UHFFFAOYSA-N 0 2 301.367 3.883 50 0 biogenic DHAALN CCCCC(=O)NC(=S)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000005977991 181303047 /nfs/dbraw/zinc/30/30/47/181303047.db2.gz VOOSVWAUGHSLHI-UHFFFAOYSA-N 0 2 321.229 3.702 50 0 DHAALN Cc1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1C ZINC000006502369 181346712 /nfs/dbraw/zinc/34/67/12/181346712.db2.gz NOQUIGLWDHSSRW-UHFFFAOYSA-N 0 2 301.820 3.819 50 0 DHAALN CC(=O)Nc1ccc(-c2csc(-c3ccccn3)n2)c(F)c1 ZINC000008225545 181536990 /nfs/dbraw/zinc/53/69/90/181536990.db2.gz CUIQQWUENAYNIT-UHFFFAOYSA-N 0 2 313.357 3.970 50 0 DHAALN Cc1ccccc1CSc1nnc(-c2ccccc2)c(=O)[nH]1 ZINC000015987689 182027835 /nfs/dbraw/zinc/02/78/35/182027835.db2.gz NTPVWCMNPJQSSK-UHFFFAOYSA-N 0 2 309.394 3.845 50 0 DHAALN CC(C)(C)c1nnc(Nc2cc(Cl)ccc2Cl)[nH]c1=O ZINC000016776955 182060305 /nfs/dbraw/zinc/06/03/05/182060305.db2.gz ZPZZUHHTZCIXLJ-UHFFFAOYSA-N 0 2 313.188 3.513 50 0 DHAALN O=S(=O)(Nc1nc2ccccc2s1)c1ccc(Cl)cc1 ZINC000000123200 563220407 /nfs/dbraw/zinc/22/04/07/563220407.db2.gz PEFNYDADEQZYQG-UHFFFAOYSA-N 0 2 324.814 3.751 50 0 DHAALN Cc1ccc(C(=O)c2c(O)cc(-c3ccc(C)cc3)oc2=O)cc1 ZINC000000034770 563211283 /nfs/dbraw/zinc/21/12/83/563211283.db2.gz NWDZUPUNCJTZMR-UHFFFAOYSA-N 0 2 320.344 3.860 50 0 DHAALN O=c1c2ccc(Cl)cc2[nH]c(=S)n1Cc1cccs1 ZINC000000425260 563612650 /nfs/dbraw/zinc/61/26/50/563612650.db2.gz TUMKOONWVHHBKH-UHFFFAOYSA-N 0 2 308.815 3.822 50 0 DHAALN COc1ccc(-c2cc(=O)oc3cc(O)c(Cl)cc32)cc1 ZINC000000451565 563615803 /nfs/dbraw/zinc/61/58/03/563615803.db2.gz UQEXYUTXLTZVIN-UHFFFAOYSA-N 0 2 302.713 3.828 50 0 biogenic DHAALN CC(C)CC(=O)Nc1ccc([NH+]2CCCCCC2)cc1C(=O)[O-] ZINC000045967556 563690904 /nfs/dbraw/zinc/69/09/04/563690904.db2.gz QHWPCGAQHCCKDM-UHFFFAOYSA-N 0 2 318.417 3.750 50 0 DHAALN COc1cccc2c(Nc3ccccc3C(=O)[O-])cc(C)[nH+]c12 ZINC000001279586 563810410 /nfs/dbraw/zinc/81/04/10/563810410.db2.gz QNFPPJUWSSDZIO-UHFFFAOYSA-N 0 2 308.337 3.994 50 0 DHAALN O=S(=O)(Nc1cccc2ccccc21)c1ccccc1F ZINC000002628932 563939773 /nfs/dbraw/zinc/93/97/73/563939773.db2.gz PJCGKQQMYPBNQX-UHFFFAOYSA-N 0 2 301.342 3.780 50 0 DHAALN Cc1noc(C)c1S(=O)(=O)Nc1ccc(C(C)C)c(C)c1 ZINC000003997646 181060598 /nfs/dbraw/zinc/06/05/98/181060598.db2.gz NLBNTTRVRQBDKL-UHFFFAOYSA-N 0 2 308.403 3.524 50 0 DHAALN O=C(/C=C/c1ccccc1Cl)N1CC[C@@]2(O)CCCC[C@H]2C1 ZINC000005477798 181248110 /nfs/dbraw/zinc/24/81/10/181248110.db2.gz LJANJGCDCZIOID-CLGUQGEQSA-N 0 2 319.832 3.507 50 0 DHAALN CC1=NN(c2nc3ccccc3s2)C(=O)[C@H]1Cc1ccccc1 ZINC000105413589 194103097 /nfs/dbraw/zinc/10/30/97/194103097.db2.gz FVFBHXQDUDBMHJ-AWEZNQCLSA-N 0 2 321.405 3.878 50 0 DHAALN Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1Cc1ccccc1 ZINC000105413589 194103098 /nfs/dbraw/zinc/10/30/98/194103098.db2.gz FVFBHXQDUDBMHJ-AWEZNQCLSA-N 0 2 321.405 3.878 50 0 DHAALN CCCC(=O)Nc1ccc([NH+]2CCCCCC2)cc1C(=O)[O-] ZINC000045967540 563691084 /nfs/dbraw/zinc/69/10/84/563691084.db2.gz VHIMHACRJDENQN-UHFFFAOYSA-N 0 2 304.390 3.504 50 0 DHAALN COc1ccc(C)cc1NS(=O)(=O)c1ccc(Cl)s1 ZINC000000470450 563260696 /nfs/dbraw/zinc/26/06/96/563260696.db2.gz RKMYFJGHSUYPAT-UHFFFAOYSA-N 0 2 317.819 3.519 50 0 DHAALN CC1=NN(c2nc3ccccc3[nH]2)C(=O)C1Cc1cccc(C)c1 ZINC000009191584 563352397 /nfs/dbraw/zinc/35/23/97/563352397.db2.gz SYRYGAUSPWLHTO-UHFFFAOYSA-N 0 2 318.380 3.662 50 0 DHAALN Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1Cc1cccc(C)c1 ZINC000009191584 563352398 /nfs/dbraw/zinc/35/23/98/563352398.db2.gz SYRYGAUSPWLHTO-UHFFFAOYSA-N 0 2 318.380 3.662 50 0 DHAALN O=S(=O)(Nc1ccc(OC2CCCC2)cc1)c1cccs1 ZINC000028260397 563430724 /nfs/dbraw/zinc/43/07/24/563430724.db2.gz NPHBEQSNMAQCNV-UHFFFAOYSA-N 0 2 323.439 3.870 50 0 DHAALN COc1ccc(C2=NN(c3cccc(C)c3)C(=O)C2)cc1OC ZINC000100070225 563542666 /nfs/dbraw/zinc/54/26/66/563542666.db2.gz JMBSGBQFYFNWIU-UHFFFAOYSA-N 0 2 310.353 3.571 50 0 DHAALN O=c1[nH]c(-c2cc(Cl)cc(Cl)c2O)nc2ccccc12 ZINC000002525550 563924995 /nfs/dbraw/zinc/92/49/95/563924995.db2.gz IZKYBVYMLNWKGE-UHFFFAOYSA-N 0 2 307.136 3.603 50 0 DHAALN O=S(=O)(Nc1cccc2ncccc21)c1ccc(Cl)s1 ZINC000007988242 563946006 /nfs/dbraw/zinc/94/60/06/563946006.db2.gz WPUVLJNYKQIDRV-UHFFFAOYSA-N 0 2 324.814 3.751 50 0 DHAALN O=c1nc(CSCc2cccc(F)c2)[nH]c2ccsc21 ZINC000009253214 563954567 /nfs/dbraw/zinc/95/45/67/563954567.db2.gz XCMLNGZJGLPCQJ-UHFFFAOYSA-N 0 2 306.387 3.557 50 0 DHAALN CN(Cc1nc(=O)c2sccc2[nH]1)Cc1ccccc1Cl ZINC000089363787 192774712 /nfs/dbraw/zinc/77/47/12/192774712.db2.gz IYIYVMQSHAFDRF-UHFFFAOYSA-N 0 2 319.817 3.682 50 0 DHAALN O=S(=O)(Nc1cccc2c1CCCC2)c1ccccc1F ZINC000006707129 181376176 /nfs/dbraw/zinc/37/61/76/181376176.db2.gz KMYHCKGZRQAJBU-UHFFFAOYSA-N 0 2 305.374 3.505 50 0 DHAALN O=c1c(-c2ccccc2)coc2c1ccc1c2CN(C2CC2)CO1 ZINC000012442472 181762877 /nfs/dbraw/zinc/76/28/77/181762877.db2.gz MQNAUTJQSPPWMA-UHFFFAOYSA-N 0 2 319.360 3.774 50 0 biogenic DHAALN Cc1ccc(Nc2nnc(Cc3ccccc3)c(=O)[nH]2)cc1C ZINC000016806880 182061363 /nfs/dbraw/zinc/06/13/63/182061363.db2.gz STMFZSXZFPUWBQ-UHFFFAOYSA-N 0 2 306.369 3.528 50 0 DHAALN Cc1csc(NC(=O)Cc2nc(-c3cccs3)oc2C)n1 ZINC000024497806 182382126 /nfs/dbraw/zinc/38/21/26/182382126.db2.gz RCFLJZXLYROBKO-UHFFFAOYSA-N 0 2 319.411 3.658 50 0 DHAALN COc1ccc(C(=O)Nc2cc(Cl)c(O)c(Cl)c2)cc1 ZINC000001064822 257254237 /nfs/dbraw/zinc/25/42/37/257254237.db2.gz PORGDLOVJFDZAX-UHFFFAOYSA-N 0 2 312.152 3.960 50 0 DHAALN Cc1nc(NS(=O)(=O)c2ccccc2)sc1C(C)(C)C ZINC000000484917 425564803 /nfs/dbraw/zinc/56/48/03/425564803.db2.gz KPRKXGFJZDTVBK-UHFFFAOYSA-N 0 2 310.444 3.550 50 0 DHAALN O=C(c1ccccc1)[C@@H]1Cc2c(ccc3ccccc32)OC1=O ZINC000011848534 563360084 /nfs/dbraw/zinc/36/00/84/563360084.db2.gz ZSSLJXUNDUZGRR-KRWDZBQOSA-N 0 2 302.329 3.800 50 0 DHAALN O=C1Oc2ccc3ccccc3c2CC1=C(O)c1ccccc1 ZINC000011848534 563360087 /nfs/dbraw/zinc/36/00/87/563360087.db2.gz ZSSLJXUNDUZGRR-KRWDZBQOSA-N 0 2 302.329 3.800 50 0 DHAALN CC(C)c1cc(=O)n2[nH]cc(-c3cccc4ccccc43)c2n1 ZINC000102398384 563451113 /nfs/dbraw/zinc/45/11/13/563451113.db2.gz RIMPYTOBTCUMMY-UHFFFAOYSA-N 0 2 303.365 3.966 50 0 DHAALN COc1ccccc1-n1[nH]c(-c2ccccc2Cl)cc1=O ZINC000101265212 563556793 /nfs/dbraw/zinc/55/67/93/563556793.db2.gz QTHLQUCLRBVOJU-UHFFFAOYSA-N 0 2 300.745 3.907 50 0 DHAALN O=C(c1cc(F)cc(Cl)c1O)N1CCC[C@@H]1c1ccncc1 ZINC000089884932 563912034 /nfs/dbraw/zinc/91/20/34/563912034.db2.gz SXWGKMBRYWJTFZ-CQSZACIVSA-N 0 2 320.751 3.557 50 0 DHAALN CCc1cc2c([nH]c(=S)n(Cc3ccccc3)c2=O)s1 ZINC000003887742 181052984 /nfs/dbraw/zinc/05/29/84/181052984.db2.gz HRNKNWRDAIPEIA-UHFFFAOYSA-N 0 2 302.424 3.731 50 0 DHAALN CCCOc1ccccc1OCC(=O)Nc1ccccc1OC ZINC000005475864 181248123 /nfs/dbraw/zinc/24/81/23/181248123.db2.gz CBODNEBKCROVQM-UHFFFAOYSA-N 0 2 315.369 3.502 50 0 DHAALN CCn1nc(NC(=O)C(C)(C)C)c2cc3cc(C)ccc3nc21 ZINC000005477915 181248153 /nfs/dbraw/zinc/24/81/53/181248153.db2.gz TVEATPRGMMMNGV-UHFFFAOYSA-N 0 2 310.401 3.897 50 0 DHAALN CCc1cc2c(cc1O)oc(C)c(-c1ccc3c(c1)OCO3)c2=O ZINC000005686749 181271723 /nfs/dbraw/zinc/27/17/23/181271723.db2.gz FFZJNTHEDRSRDI-UHFFFAOYSA-N 0 2 324.332 3.765 50 0 biogenic DHAALN Cc1cccc(NC(=O)Nc2c(O)c3ccccc3oc2=O)c1C ZINC000006746720 181381770 /nfs/dbraw/zinc/38/17/70/181381770.db2.gz XUNJBKLOWALCAZ-UHFFFAOYSA-N 0 2 324.336 3.759 50 0 DHAALN Sc1ccccc1-c1nn2c(nnc2-c2ccccc2)s1 ZINC000012274155 181745322 /nfs/dbraw/zinc/74/53/22/181745322.db2.gz ROXJWDQHGWQKQS-UHFFFAOYSA-N 0 2 310.407 3.809 50 0 DHAALN CC(C)(C)c1nnc(Nc2ccc(Cl)c(Cl)c2)[nH]c1=O ZINC000016776972 182060051 /nfs/dbraw/zinc/06/00/51/182060051.db2.gz OPDVCUBEXQHKOA-UHFFFAOYSA-N 0 2 313.188 3.513 50 0 DHAALN CCOC(=O)c1c(NC(=S)SC)sc2c1CCCC2 ZINC000000032658 563211213 /nfs/dbraw/zinc/21/12/13/563211213.db2.gz RMNFVEIFRCKOBS-UHFFFAOYSA-N 0 2 315.485 3.863 50 0 DHAALN S=c1[nH]nc(CCCOc2ccc(Cl)cc2Cl)o1 ZINC000006974359 563335915 /nfs/dbraw/zinc/33/59/15/563335915.db2.gz XYKQBVSIGJJSLP-UHFFFAOYSA-N 0 2 305.186 3.677 50 0 DHAALN CCCCc1[nH]c(C[N@@H+]2CC[C@@H](c3ccccc3F)C2)c[nH+]1 ZINC000072435822 563503349 /nfs/dbraw/zinc/50/33/49/563503349.db2.gz HJWFSOGZSDZKLG-CQSZACIVSA-N 0 2 301.409 3.881 50 0 DHAALN CCOc1cc2[nH]c(=S)n([C@@H](C)CC)c(=O)c2cc1OCC ZINC000000425119 563612881 /nfs/dbraw/zinc/61/28/81/563612881.db2.gz MIKKUQIGPXWBOM-JTQLQIEISA-N 0 2 322.430 3.827 50 0 DHAALN CC(C)(C)c1ccccc1NS(=O)(=O)c1ccccc1F ZINC000007056490 563901971 /nfs/dbraw/zinc/90/19/71/563901971.db2.gz QCOYAKLQMHGXCO-UHFFFAOYSA-N 0 2 307.390 3.924 50 0 DHAALN Cc1nsc2ncc(C(=O)c3cc(Cl)ccc3O)cc12 ZINC000010024860 563909256 /nfs/dbraw/zinc/90/92/56/563909256.db2.gz RBSYKCVWQBVSLO-UHFFFAOYSA-N 0 2 304.758 3.590 50 0 DHAALN COc1cccc(C(=O)Nc2cc(Cl)c(O)c(Cl)c2)c1 ZINC000005059900 181198304 /nfs/dbraw/zinc/19/83/04/181198304.db2.gz UMEVTJJIHUUBIN-UHFFFAOYSA-N 0 2 312.152 3.960 50 0 DHAALN CCc1cc2c(cc1O)occ(-c1nc3ccccc3n1C)c2=O ZINC000005686760 181272227 /nfs/dbraw/zinc/27/22/27/181272227.db2.gz RPPMBBAYGACGOV-UHFFFAOYSA-N 0 2 320.348 3.615 50 0 DHAALN CCc1cc2c(cc1O)occ(-c1nc3ccccc3[nH]1)c2=O ZINC000005686752 181272260 /nfs/dbraw/zinc/27/22/60/181272260.db2.gz IRXKCJVEHBGBHZ-UHFFFAOYSA-N 0 2 306.321 3.604 50 0 biogenic DHAALN O=c1c2c(nc3c(-c4cccc5ccccc54)c[nH]n31)CCCC2 ZINC000006557809 181355131 /nfs/dbraw/zinc/35/51/31/181355131.db2.gz ZKTDRRGDJNVXEF-UHFFFAOYSA-N 0 2 315.376 3.722 50 0 DHAALN Cc1cccc(C(C)C)c1NC(=O)Cn1nnc2ccccc21 ZINC000006999104 181431286 /nfs/dbraw/zinc/43/12/86/181431286.db2.gz QAHGSEPOCXQUGY-UHFFFAOYSA-N 0 2 308.385 3.502 50 0 DHAALN COc1cccc2c(Nc3ccc(C(=O)[O-])cc3)cc(C)[nH+]c12 ZINC000020463434 182221004 /nfs/dbraw/zinc/22/10/04/182221004.db2.gz CNFRTPSOHKRZON-UHFFFAOYSA-N 0 2 308.337 3.994 50 0 DHAALN Cc1nc(=N[C@H](C)c2ccc(C(F)(F)F)nc2Cl)s[nH]1 ZINC000408518477 257255373 /nfs/dbraw/zinc/25/53/73/257255373.db2.gz JWTVOUYDFAZDEJ-RXMQYKEDSA-N 0 2 322.743 3.509 50 0 DHAALN CC(=O)c1cnc(Nc2nc(C)c3cc(C)c(C)cc3n2)nc1C ZINC000000539949 563265661 /nfs/dbraw/zinc/26/56/61/563265661.db2.gz GGOBEHBONSQGEV-UHFFFAOYSA-N 0 2 321.384 3.600 50 0 DHAALN O=C1C(=C(O)c2ccccc2)CCCC1=C(O)c1ccccc1 ZINC000100661316 563597233 /nfs/dbraw/zinc/59/72/33/563597233.db2.gz RVBGQHCKEMNVJQ-CALCHBBNSA-N 0 2 306.361 3.738 50 0 DHAALN Cc1cc(C)c(NS(=O)(=O)c2cc(F)ccc2F)c(C)c1 ZINC000008104869 563719227 /nfs/dbraw/zinc/71/92/27/563719227.db2.gz QUSQDVQJGIPBRG-UHFFFAOYSA-N 0 2 311.353 3.691 50 0 DHAALN CC(C)(C)c1cc(=O)n2[nH]cc(-c3ccccc3Cl)c2n1 ZINC000012421723 563774461 /nfs/dbraw/zinc/77/44/61/563774461.db2.gz LDCUGIAWEYKQFC-UHFFFAOYSA-N 0 2 301.777 3.641 50 0 DHAALN COC(=O)c1cc2cc(C=NNc3c(C)cccc3C)oc2[nH]1 ZINC000252643572 563887926 /nfs/dbraw/zinc/88/79/26/563887926.db2.gz ZWJNEIORCZPLJZ-UHFFFAOYSA-N 0 2 311.341 3.610 50 0 DHAALN Cc1cc2cc(NS(=O)(=O)c3cc(F)ccc3F)ccc2[nH]1 ZINC000031721883 563944762 /nfs/dbraw/zinc/94/47/62/563944762.db2.gz PXDMEQTXQCDNID-UHFFFAOYSA-N 0 2 322.336 3.555 50 0 DHAALN Cc1cc(=O)[nH]c(N=NC2=C(Cc3ccccc3)CCCC2)n1 ZINC000012555077 1029331491 /nfs/dbraw/zinc/33/14/91/1029331491.db2.gz DXIMYKQTORJPML-FRYWWTIQSA-N 0 2 308.385 3.504 50 0 DHAALN O=C([O-])c1ccc2nc(/C=C/c3c[nH+]c4ccccn34)sc2c1 ZINC000225458250 1039043150 /nfs/dbraw/zinc/04/31/50/1039043150.db2.gz OIZVIGFBVNDBSY-FNORWQNLSA-N 0 2 321.361 3.813 50 0 DHAALN O=C([O-])C1(CC2CC2)CCN(c2[nH+]ccc3ccccc32)CC1 ZINC000071756931 191024683 /nfs/dbraw/zinc/02/46/83/191024683.db2.gz QHSODQMMKHIKPW-UHFFFAOYSA-N 0 2 310.397 3.706 50 0 DHAALN CC[C@@H](C)c1c(O)nc(SCc2ccc(Cl)cc2)[nH]c1=O ZINC000005072924 181201430 /nfs/dbraw/zinc/20/14/30/181201430.db2.gz OZHNJRDJRUFEES-SECBINFHSA-N 0 2 324.833 3.935 50 0 DHAALN CC[C@H]1CCCCN1C(=O)/C=C/c1ccc(OC)c(OC)c1 ZINC000005476859 181248169 /nfs/dbraw/zinc/24/81/69/181248169.db2.gz DEOBBYLYNJTZLR-GDXASINISA-N 0 2 303.402 3.508 50 0 DHAALN CCc1cc2c(=O)c(Oc3ccc(F)cc3)coc2cc1O ZINC000005967800 181301889 /nfs/dbraw/zinc/30/18/89/181301889.db2.gz ZRZVPBIAWIRLHR-UHFFFAOYSA-N 0 2 300.285 3.992 50 0 DHAALN COc1ccccc1C(=O)N(Cc1ccc2[nH]ccc2c1)C1CC1 ZINC000032097408 182635060 /nfs/dbraw/zinc/63/50/60/182635060.db2.gz PLRTUEAVGKMTAZ-UHFFFAOYSA-N 0 2 320.392 3.981 50 0 DHAALN CCN(CCOC(=S)Nc1ccccc1)c1ccccc1 ZINC000002172024 336221118 /nfs/dbraw/zinc/22/11/18/336221118.db2.gz LGDYZNVNPSKJHN-UHFFFAOYSA-N 0 2 300.427 3.927 50 0 DHAALN O=S(=O)(Nc1cc(Cl)cc(Cl)c1)c1cccs1 ZINC000000038967 563211509 /nfs/dbraw/zinc/21/15/09/563211509.db2.gz CNYPHPNVYMPVCA-UHFFFAOYSA-N 0 2 308.211 3.856 50 0 DHAALN CCOc1ccccc1NS(=O)(=O)c1ccc(Cl)s1 ZINC000000470109 563259983 /nfs/dbraw/zinc/25/99/83/563259983.db2.gz COUVWRZBVSZMLW-UHFFFAOYSA-N 0 2 317.819 3.601 50 0 DHAALN S=c1[nH]n(Cc2ccccc2)c(=NCc2ccccc2)s1 ZINC000100432902 563550403 /nfs/dbraw/zinc/55/04/03/563550403.db2.gz NNBYRVSNZJVKNF-BMRADRMJSA-N 0 2 313.451 3.756 50 0 DHAALN COc1ccc(-n2[nH]c(-c3ccccc3Cl)cc2=O)cc1 ZINC000101265198 563556771 /nfs/dbraw/zinc/55/67/71/563556771.db2.gz WPXHEIKMGWHFMU-UHFFFAOYSA-N 0 2 300.745 3.907 50 0 DHAALN Cn1c(=O)c(Oc2ccc(Cl)cc2)c(O)c2ccccc21 ZINC000101854699 563558119 /nfs/dbraw/zinc/55/81/19/563558119.db2.gz DMNQSSKXIXKVFD-UHFFFAOYSA-N 0 2 301.729 3.690 50 0 DHAALN Cc1ccc(S(=O)(=O)[C@H](C)C(=O)c2ccc(Cl)cc2)cc1 ZINC000000614880 563631838 /nfs/dbraw/zinc/63/18/38/563631838.db2.gz KBXWELOPOPKRNU-GFCCVEGCSA-N 0 2 322.813 3.694 50 0 DHAALN Cc1ccc(S(=O)(=O)[C@@H](C)C(=O)c2ccc(Cl)cc2)cc1 ZINC000000614879 563631858 /nfs/dbraw/zinc/63/18/58/563631858.db2.gz KBXWELOPOPKRNU-LBPRGKRZSA-N 0 2 322.813 3.694 50 0 DHAALN CS[C@@H]1CC[C@@H](N(C)C(=O)c2cc(F)cc(Cl)c2O)C1 ZINC000089334751 563885016 /nfs/dbraw/zinc/88/50/16/563885016.db2.gz JJOXEIHRCVICTO-NXEZZACHSA-N 0 2 317.813 3.541 50 0 DHAALN Cc1cc(C)c(Nc2nnc(Cc3ccccc3)c(=O)[nH]2)c(C)c1 ZINC000002718708 563940453 /nfs/dbraw/zinc/94/04/53/563940453.db2.gz DMHKQKRXPRCDKB-UHFFFAOYSA-N 0 2 320.396 3.837 50 0 DHAALN C[N@@H+](Cc1ccoc1)Cc1cc(C[NH+]2CCCCC2)cs1 ZINC000823719816 1020443994 /nfs/dbraw/zinc/44/39/94/1020443994.db2.gz IISKQCLXWBNABW-UHFFFAOYSA-N 0 2 304.459 3.959 50 0 DHAALN CC(C)[NH+]1CCC[C@H](C[N@H+](C)Cc2ccc(O)cc2Cl)C1 ZINC000072168364 191066150 /nfs/dbraw/zinc/06/61/50/191066150.db2.gz SPVSMMAJDOUOCA-CQSZACIVSA-N 0 2 310.869 3.598 50 0 DHAALN CC(C)[NH+]1CCC[C@H](C[N@@H+](C)Cc2ccc(O)cc2Cl)C1 ZINC000072168364 191066153 /nfs/dbraw/zinc/06/61/53/191066153.db2.gz SPVSMMAJDOUOCA-CQSZACIVSA-N 0 2 310.869 3.598 50 0 DHAALN CC(C)[NH+]1CCC[C@@H](C[N@H+](C)Cc2ccc(O)cc2Cl)C1 ZINC000072168365 191067183 /nfs/dbraw/zinc/06/71/83/191067183.db2.gz SPVSMMAJDOUOCA-AWEZNQCLSA-N 0 2 310.869 3.598 50 0 DHAALN CC(C)[NH+]1CCC[C@@H](C[N@@H+](C)Cc2ccc(O)cc2Cl)C1 ZINC000072168365 191067186 /nfs/dbraw/zinc/06/71/86/191067186.db2.gz SPVSMMAJDOUOCA-AWEZNQCLSA-N 0 2 310.869 3.598 50 0 DHAALN Cc1c(Cl)cc(Br)c(O)c1Br ZINC000004592670 181127960 /nfs/dbraw/zinc/12/79/60/181127960.db2.gz AFDYEFBVFSAVNQ-UHFFFAOYSA-N 0 2 300.377 3.879 50 0 DHAALN CCOC(=O)c1c2c(sc1NC(=O)CC)C[C@H](CC)CC2 ZINC000005476674 181248079 /nfs/dbraw/zinc/24/80/79/181248079.db2.gz CUVHIWYRFBADQA-SNVBAGLBSA-N 0 2 309.431 3.788 50 0 DHAALN CC(=O)[C@H](C)Oc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 ZINC000005729892 181277636 /nfs/dbraw/zinc/27/76/36/181277636.db2.gz PHMNRRVOPYEBQP-LBPRGKRZSA-N 0 2 324.332 3.522 50 0 biogenic DHAALN CC1=C(C(=O)Nc2cccc(F)c2)C2(CCCCCC2)OC1=O ZINC000006933442 181407674 /nfs/dbraw/zinc/40/76/74/181407674.db2.gz HRJMUSJCLSJGEB-UHFFFAOYSA-N 0 2 317.360 3.731 50 0 biogenic DHAALN COc1ccccc1NC(=O)Cn1ccc2c1cccc2Cl ZINC000032095751 182634665 /nfs/dbraw/zinc/63/46/65/182634665.db2.gz KQJDWSOCPYEMPH-UHFFFAOYSA-N 0 2 314.772 3.942 50 0 DHAALN Cc1ccccc1NS(=O)(=O)c1ccc(-c2ccno2)s1 ZINC000065031099 184308847 /nfs/dbraw/zinc/30/88/47/184308847.db2.gz VXTQRGJTTJMWLI-UHFFFAOYSA-N 0 2 320.395 3.512 50 0 DHAALN CC[N@H+](Cc1ncccc1C(=O)[O-])Cc1c(F)cccc1Cl ZINC000065373722 184330409 /nfs/dbraw/zinc/33/04/09/184330409.db2.gz ZDEJEOJOAPZSIB-UHFFFAOYSA-N 0 2 322.767 3.594 50 0 DHAALN CC[N@@H+](Cc1ncccc1C(=O)[O-])Cc1c(F)cccc1Cl ZINC000065373722 184330411 /nfs/dbraw/zinc/33/04/11/184330411.db2.gz ZDEJEOJOAPZSIB-UHFFFAOYSA-N 0 2 322.767 3.594 50 0 DHAALN Cc1ccc(-c2ccnc(-c3ccc(C(=O)[O-])s3)n2)c(C)[nH+]1 ZINC000071575862 563453870 /nfs/dbraw/zinc/45/38/70/563453870.db2.gz IYNSWVOVIDOMKP-UHFFFAOYSA-N 0 2 311.366 3.582 50 0 DHAALN CCOc1ccc(-n2cc[nH+]c2-c2ccccc2C(=O)[O-])cc1 ZINC000067946532 563494308 /nfs/dbraw/zinc/49/43/08/563494308.db2.gz OUPLBTGZOBMPHK-UHFFFAOYSA-N 0 2 308.337 3.636 50 0 DHAALN CCCc1cc2c(cc1O)occ(-c1nc(C)cs1)c2=O ZINC000000407908 563886799 /nfs/dbraw/zinc/88/67/99/563886799.db2.gz KUBDUANGTFMYNQ-UHFFFAOYSA-N 0 2 301.367 3.883 50 0 biogenic DHAALN O=S(=O)(Nc1ccccc1-c1ccncc1)c1cccs1 ZINC000089821266 563911426 /nfs/dbraw/zinc/91/14/26/563911426.db2.gz SLJJYNKNHYZDII-UHFFFAOYSA-N 0 2 316.407 3.611 50 0 DHAALN CC[C@H](C)c1c(O)nc(SCc2ccc(Cl)cc2)[nH]c1=O ZINC000005072925 181201188 /nfs/dbraw/zinc/20/11/88/181201188.db2.gz OZHNJRDJRUFEES-VIFPVBQESA-N 0 2 324.833 3.935 50 0 DHAALN CCn1c(=O)c2c3c(sc2[nH]c1=S)-c1ccccc1CC3 ZINC000006458778 181343055 /nfs/dbraw/zinc/34/30/55/181343055.db2.gz ADTBHTOGGATHEE-UHFFFAOYSA-N 0 2 314.435 3.906 50 0 DHAALN CCc1cc2c(=O)c(Oc3ccccc3F)coc2cc1O ZINC000006519579 181348982 /nfs/dbraw/zinc/34/89/82/181348982.db2.gz FTBMYCXWONENFQ-UHFFFAOYSA-N 0 2 300.285 3.992 50 0 DHAALN Cc1ccc(S(=O)(=O)Nc2ccc3nc(C)sc3c2)s1 ZINC000024070486 182374306 /nfs/dbraw/zinc/37/43/06/182374306.db2.gz DVMSYDKLLXLIBN-UHFFFAOYSA-N 0 2 324.452 3.775 50 0 DHAALN O=S(=O)(Nc1ccc2ccccc2n1)c1ccccc1Cl ZINC000000153444 431136949 /nfs/dbraw/zinc/13/69/49/431136949.db2.gz PQWLOKSYXGPRQU-UHFFFAOYSA-N 0 2 318.785 3.689 50 0 DHAALN Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(F)cc1F ZINC000007408994 563338523 /nfs/dbraw/zinc/33/85/23/563338523.db2.gz XEBGRBBYJHUTJV-UHFFFAOYSA-N 0 2 317.744 3.727 50 0 DHAALN O=c1nc(-c2ccc(Cl)cc2)nc(-c2ccc(Cl)cc2)[nH]1 ZINC000017783650 563414611 /nfs/dbraw/zinc/41/46/11/563414611.db2.gz IOOPJAOQXWQJLY-UHFFFAOYSA-N 0 2 318.163 3.806 50 0 DHAALN Cc1ccc(C)c(-c2[nH+]ccn2[C@@H](CC(=O)[O-])c2ccco2)c1 ZINC000067954664 563494276 /nfs/dbraw/zinc/49/42/76/563494276.db2.gz OOVQSWYWPYDRFR-HNNXBMFYSA-N 0 2 310.353 3.824 50 0 DHAALN O=C(C=C(O)c1ccc(Br)cc1)c1ccccc1 ZINC000100624736 563552128 /nfs/dbraw/zinc/55/21/28/563552128.db2.gz IDQRBGOEWUVZGM-UHFFFAOYSA-N 0 2 303.155 3.905 50 0 DHAALN CS[C@@H]1CC[C@H](N(C)C(=O)c2cc(F)cc(Cl)c2O)C1 ZINC000089334755 563884939 /nfs/dbraw/zinc/88/49/39/563884939.db2.gz JJOXEIHRCVICTO-VHSXEESVSA-N 0 2 317.813 3.541 50 0 DHAALN O=c1c2cc(Cl)ccc2nc(-c2ccc(Cl)cc2)n1O ZINC000006883677 563898327 /nfs/dbraw/zinc/89/83/27/563898327.db2.gz AOFZHKXJYADZEA-UHFFFAOYSA-N 0 2 307.136 3.608 50 0 DHAALN Cc1cc(-c2ccccc2)c2c(n1)sc1c2[nH]c(=O)cc1O ZINC000003653502 181044460 /nfs/dbraw/zinc/04/44/60/181044460.db2.gz RNEJAXWYSZGXSP-UHFFFAOYSA-N 0 2 308.362 3.819 50 0 DHAALN C[C@H](O)Cn1c2c(c(=S)nc1-c1ccccc1)CCCC2 ZINC000005477917 181247967 /nfs/dbraw/zinc/24/79/67/181247967.db2.gz KRPYPZQBIXJBQG-LBPRGKRZSA-N 0 2 300.427 3.539 50 0 DHAALN O=c1c2ccc(O)cc2oc(C(F)(F)F)c1-c1ccc(O)cc1 ZINC000005731165 181277827 /nfs/dbraw/zinc/27/78/27/181277827.db2.gz FDOCSPJSORMSTH-UHFFFAOYSA-N 0 2 322.238 3.890 50 0 DHAALN O=S(=O)(Nc1cccc2ccccc21)c1cc(F)ccc1F ZINC000014257001 181945640 /nfs/dbraw/zinc/94/56/40/181945640.db2.gz DQFBVEKUZZETKQ-UHFFFAOYSA-N 0 2 319.332 3.919 50 0 DHAALN O=C(c1ccccc1)[C@H]1Cc2c(ccc3ccccc32)OC1=O ZINC000011848533 563359732 /nfs/dbraw/zinc/35/97/32/563359732.db2.gz ZSSLJXUNDUZGRR-QGZVFWFLSA-N 0 2 302.329 3.800 50 0 DHAALN O=C1Oc2ccc3ccccc3c2CC1=C(O)c1ccccc1 ZINC000011848533 563359735 /nfs/dbraw/zinc/35/97/35/563359735.db2.gz ZSSLJXUNDUZGRR-QGZVFWFLSA-N 0 2 302.329 3.800 50 0 DHAALN CCc1oc2cc(O)ccc2c(=O)c1-c1nc2ccccc2n1C ZINC000000044622 563511553 /nfs/dbraw/zinc/51/15/53/563511553.db2.gz YHYDMJJKEPQMTC-UHFFFAOYSA-N 0 2 320.348 3.615 50 0 biogenic DHAALN CCC(C(=O)c1cccc(OC)c1)=C(O)c1cccc(OC)c1 ZINC000100780535 563553414 /nfs/dbraw/zinc/55/34/14/563553414.db2.gz AESSGVYSHMHJID-UHFFFAOYSA-N 0 2 312.365 3.796 50 0 DHAALN O=c1cnnc(SCc2c(Cl)ccc(Cl)c2Cl)[nH]1 ZINC000000111612 563570302 /nfs/dbraw/zinc/57/03/02/563570302.db2.gz FYKBDVILEXFUFT-UHFFFAOYSA-N 0 2 322.604 3.830 50 0 DHAALN O=C(COc1ccccc1)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000000621168 563631802 /nfs/dbraw/zinc/63/18/02/563631802.db2.gz JCYQIPJQATURSC-UHFFFAOYSA-N 0 2 312.152 3.717 50 0 DHAALN CCc1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000000811976 563718844 /nfs/dbraw/zinc/71/88/44/563718844.db2.gz MTKNRLYSLGZIKT-UHFFFAOYSA-N 0 2 301.820 3.765 50 0 DHAALN CCCc1ccc(S(=O)(=O)Nc2sc(C)nc2C)cc1 ZINC000075106841 563859889 /nfs/dbraw/zinc/85/98/89/563859889.db2.gz IHHJGJJSMYCXAW-UHFFFAOYSA-N 0 2 310.444 3.513 50 0 DHAALN Cc1ccc(NS(=O)(=O)c2c(F)cccc2F)cc1Cl ZINC000007402394 563905973 /nfs/dbraw/zinc/90/59/73/563905973.db2.gz YJAIDVURWAZKBS-UHFFFAOYSA-N 0 2 317.744 3.727 50 0 DHAALN O=C(Nc1ccnn1C1CCCCC1)c1c(O)cc(F)cc1F ZINC000066043718 563919809 /nfs/dbraw/zinc/91/98/09/563919809.db2.gz GESPHZJUKWITQM-UHFFFAOYSA-N 0 2 321.327 3.624 50 0 DHAALN CC1=NN(c2nc(-c3cccc(Cl)c3)cs2)C(=O)[C@H]1C ZINC000106942303 1024658994 /nfs/dbraw/zinc/65/89/94/1024658994.db2.gz QRWNFVNFLWCUFZ-QMMMGPOBSA-N 0 2 305.790 3.822 50 0 DHAALN Cc1[nH]n(-c2nc(-c3cccc(Cl)c3)cs2)c(=O)c1C ZINC000106942303 1024659003 /nfs/dbraw/zinc/65/90/03/1024659003.db2.gz QRWNFVNFLWCUFZ-QMMMGPOBSA-N 0 2 305.790 3.822 50 0 DHAALN COC(=O)c1ccc(C)c(NC(=O)CSC2CCCCC2)c1 ZINC000006935813 181408118 /nfs/dbraw/zinc/40/81/18/181408118.db2.gz FXLHSGCRJJUUBW-UHFFFAOYSA-N 0 2 321.442 3.786 50 0 DHAALN Oc1c(Br)cc(C(F)(F)F)cc1Br ZINC000015442656 182002621 /nfs/dbraw/zinc/00/26/21/182002621.db2.gz IEMNQLAXBXXIKT-UHFFFAOYSA-N 0 2 319.902 3.936 50 0 DHAALN Cc1noc(C)c1C(C)C(=O)Nc1cccc(Cl)c1N(C)C ZINC000058426323 184116794 /nfs/dbraw/zinc/11/67/94/184116794.db2.gz FNLRKJBLCHOOSL-VIFPVBQESA-N 0 2 321.808 3.753 50 0 DHAALN Cc1cc(O)c(C(=O)c2cnn(-c3ccccc3)c2)cc1Cl ZINC000000057706 563212015 /nfs/dbraw/zinc/21/20/15/563212015.db2.gz DVYUVBRFHARCRS-UHFFFAOYSA-N 0 2 312.756 3.771 50 0 DHAALN Cc1ccc(S(=O)(=O)CC(=O)c2ccc3ccccc3c2)cc1 ZINC000000566938 563267191 /nfs/dbraw/zinc/26/71/91/563267191.db2.gz YESNMJLJKUVLGG-UHFFFAOYSA-N 0 2 324.401 3.805 50 0 DHAALN O=S(=O)(Nc1ccc(C(F)(F)F)cc1)c1cccs1 ZINC000000610444 563268822 /nfs/dbraw/zinc/26/88/22/563268822.db2.gz CLAKDQAHAINKMS-UHFFFAOYSA-N 0 2 307.318 3.568 50 0 DHAALN Cc1nc2[nH]c(C3CCCCC3)nn2c(=O)c1Cc1ccccc1 ZINC000008743005 563349888 /nfs/dbraw/zinc/34/98/88/563349888.db2.gz APKXQKQMZFKYRU-UHFFFAOYSA-N 0 2 322.412 3.777 50 0 DHAALN O=C1CC(c2ccccc2)=NN1c1ccccc1Br ZINC000035778937 563454099 /nfs/dbraw/zinc/45/40/99/563454099.db2.gz QVOVBBCEYGAUMF-UHFFFAOYSA-N 0 2 315.170 3.590 50 0 DHAALN C[NH+]1CCC(Nc2[nH+]c3ccccc3n2Cc2ccccc2)CC1 ZINC000029569567 563454143 /nfs/dbraw/zinc/45/41/43/563454143.db2.gz PEXCQWULUILEAE-UHFFFAOYSA-N 0 2 320.440 3.591 50 0 DHAALN O=C1C(=C(O)c2ccccc2)CCCC1=C(O)c1ccccc1 ZINC000100661320 563597380 /nfs/dbraw/zinc/59/73/80/563597380.db2.gz RVBGQHCKEMNVJQ-IRXDYDNUSA-N 0 2 306.361 3.738 50 0 DHAALN CC(C)(C)c1ccc(-c2nnc(-c3ccccc3N)[nH]c2=O)cc1 ZINC000075093427 563859925 /nfs/dbraw/zinc/85/99/25/563859925.db2.gz TVLKJRJKTHYZBA-UHFFFAOYSA-N 0 2 320.396 3.791 50 0 DHAALN C[C@@H](OC(=O)c1cc(F)c(O)c(F)c1)c1cc(F)ccc1F ZINC000095963494 563932713 /nfs/dbraw/zinc/93/27/13/563932713.db2.gz UFBKEARLFYCLPC-SSDOTTSWSA-N 0 2 314.234 3.867 50 0 DHAALN Cc1nccc(-c2ccccc2)c1C(=O)NC(=O)OC(C)(C)C ZINC000072447058 191169029 /nfs/dbraw/zinc/16/90/29/191169029.db2.gz NWDCHIXIAPTXAM-UHFFFAOYSA-N 0 2 312.369 3.722 50 0 DHAALN O=S(=O)(Nc1nc2ccccc2[nH]1)c1ccc2ccccc2c1 ZINC000004439782 181109880 /nfs/dbraw/zinc/10/98/80/181109880.db2.gz BEROWXFCKFZECS-UHFFFAOYSA-N 0 2 323.377 3.517 50 0 DHAALN CC(C)(C)c1nnc(Nc2cc(Cl)cc(Cl)c2)[nH]c1=O ZINC000005154433 181211230 /nfs/dbraw/zinc/21/12/30/181211230.db2.gz OOQMKORISFXVAD-UHFFFAOYSA-N 0 2 313.188 3.513 50 0 DHAALN C[C@@H](O)Cn1c2c(c(=S)nc1-c1ccccc1)CCCC2 ZINC000005477918 181247832 /nfs/dbraw/zinc/24/78/32/181247832.db2.gz KRPYPZQBIXJBQG-GFCCVEGCSA-N 0 2 300.427 3.539 50 0 DHAALN CCOC(=O)c1c2c(sc1NC(=O)CC)C[C@@H](CC)CC2 ZINC000005476970 181248227 /nfs/dbraw/zinc/24/82/27/181248227.db2.gz CUVHIWYRFBADQA-JTQLQIEISA-N 0 2 309.431 3.788 50 0 DHAALN CC[C@H](C)[N@H+](CC(=O)[O-])Cc1csc(-c2ccc(F)cc2)n1 ZINC000236965867 202098702 /nfs/dbraw/zinc/09/87/02/202098702.db2.gz FYMLWWMDXDSEHH-NSHDSACASA-N 0 2 322.405 3.634 50 0 DHAALN CC[C@H](C)[N@@H+](CC(=O)[O-])Cc1csc(-c2ccc(F)cc2)n1 ZINC000236965867 202098704 /nfs/dbraw/zinc/09/87/04/202098704.db2.gz FYMLWWMDXDSEHH-NSHDSACASA-N 0 2 322.405 3.634 50 0 DHAALN O=c1cc(-c2ccccc2)[nH]n1-c1nc(-c2ccccc2)cs1 ZINC000006667405 181368234 /nfs/dbraw/zinc/36/82/34/181368234.db2.gz QUWPZYBCEHNTER-UHFFFAOYSA-N 0 2 319.389 3.956 50 0 DHAALN CCOC(=O)c1c(C)n(C)c2c1cc(Cl)c(O)c2Cl ZINC000022014537 182303817 /nfs/dbraw/zinc/30/38/17/182303817.db2.gz IHAYDNBLPBFNFM-UHFFFAOYSA-N 0 2 302.157 3.676 50 0 DHAALN Cc1nc(=N[C@@H](C)c2ccc(C(F)(F)F)nc2Cl)s[nH]1 ZINC000408518478 257255341 /nfs/dbraw/zinc/25/53/41/257255341.db2.gz JWTVOUYDFAZDEJ-YFKPBYRVSA-N 0 2 322.743 3.509 50 0 DHAALN O=S(=O)(Nc1ccccc1C(F)(F)F)c1cccs1 ZINC000000039134 563211575 /nfs/dbraw/zinc/21/15/75/563211575.db2.gz STKYCWSHQOPLDN-UHFFFAOYSA-N 0 2 307.318 3.568 50 0 DHAALN O=S(=O)(Nc1ccccn1)c1ccc(Cl)c2ccccc21 ZINC000000452272 563256864 /nfs/dbraw/zinc/25/68/64/563256864.db2.gz QOZADSWVTBGRKS-UHFFFAOYSA-N 0 2 318.785 3.689 50 0 DHAALN CCOC(=O)c1ccc(Nc2nc(-c3ccccc3)no2)cc1 ZINC000071928065 563411502 /nfs/dbraw/zinc/41/15/02/563411502.db2.gz GHHBAYNBRGHRBM-UHFFFAOYSA-N 0 2 309.325 3.657 50 0 DHAALN O=C(Cc1nc2ccccc2[nH]1)c1cc(Cl)c(O)cc1O ZINC000100656944 563597791 /nfs/dbraw/zinc/59/77/91/563597791.db2.gz ZEXWKVHBKSSOGU-QPEQYQDCSA-N 0 2 302.717 3.684 50 0 DHAALN O=C([O-])[C@H]1CCC[N@@H+]1Cc1csc(-c2ccc(Cl)cc2)n1 ZINC000238102053 563598243 /nfs/dbraw/zinc/59/82/43/563598243.db2.gz LFIJCWKZMVRRGI-CYBMUJFWSA-N 0 2 322.817 3.513 50 0 DHAALN O=C([O-])[C@H]1CCC[N@H+]1Cc1csc(-c2ccc(Cl)cc2)n1 ZINC000238102053 563598247 /nfs/dbraw/zinc/59/82/47/563598247.db2.gz LFIJCWKZMVRRGI-CYBMUJFWSA-N 0 2 322.817 3.513 50 0 DHAALN C[C@H]1CCC[N@@H+](c2ccc(NC(=O)C(C)(C)C)c(C(=O)[O-])c2)C1 ZINC000064588990 563890334 /nfs/dbraw/zinc/89/03/34/563890334.db2.gz OXKWRBKGPJCQRY-LBPRGKRZSA-N 0 2 318.417 3.606 50 0 DHAALN C[C@H]1CCC[N@H+](c2ccc(NC(=O)C(C)(C)C)c(C(=O)[O-])c2)C1 ZINC000064588990 563890335 /nfs/dbraw/zinc/89/03/35/563890335.db2.gz OXKWRBKGPJCQRY-LBPRGKRZSA-N 0 2 318.417 3.606 50 0 DHAALN Cc1cccc(C)c1NS(=O)(=O)c1ccc(F)c(F)c1F ZINC000007409058 563905988 /nfs/dbraw/zinc/90/59/88/563905988.db2.gz WNCHOZORXNXZPO-UHFFFAOYSA-N 0 2 315.316 3.522 50 0 DHAALN C[C@@H]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C/c2[nH]cc[nH+]2)C1 ZINC000096310778 563936344 /nfs/dbraw/zinc/93/63/44/563936344.db2.gz FGBNZXYHHOOLPM-OCUQMRJBSA-N 0 2 319.364 3.779 50 0 DHAALN Cc1cc(C(=O)C[S@@](=O)c2ccc(Cl)cc2)cc(C)c1O ZINC000004489552 568412500 /nfs/dbraw/zinc/41/25/00/568412500.db2.gz UKOMYYLJWKQJPT-NRFANRHFSA-N 0 2 322.813 3.653 50 0 DHAALN Cc1cc(C(=O)C[S@](=O)c2ccc(Cl)cc2)cc(C)c1O ZINC000001397541 1014256839 /nfs/dbraw/zinc/25/68/39/1014256839.db2.gz UKOMYYLJWKQJPT-OAQYLSRUSA-N 0 2 322.813 3.653 50 0 DHAALN Cc1[nH]n(-c2ccccc2)c(=O)c1Sc1nc2ccccc2[nH]1 ZINC000102089554 1021921655 /nfs/dbraw/zinc/92/16/55/1021921655.db2.gz HOGKCFHIQQYQBD-UHFFFAOYSA-N 0 2 322.393 3.914 50 0 DHAALN Cc1c(Cl)cccc1NS(=O)(=O)c1c(F)cccc1F ZINC000003532628 181030488 /nfs/dbraw/zinc/03/04/88/181030488.db2.gz UCPMCRKFTQBFGZ-UHFFFAOYSA-N 0 2 317.744 3.727 50 0 DHAALN O=c1cc(-c2cccnc2)[nH]n1-c1ccc(Cl)cc1Cl ZINC000005344512 181232562 /nfs/dbraw/zinc/23/25/62/181232562.db2.gz GZIBEOWLEWTUAY-UHFFFAOYSA-N 0 2 306.152 3.529 50 0 DHAALN CCCc1cc2c(cc1O)occ(-c1ccc3c(c1)OCO3)c2=O ZINC000005686284 181272275 /nfs/dbraw/zinc/27/22/75/181272275.db2.gz URVMBLYPJHCNDT-UHFFFAOYSA-N 0 2 324.332 3.847 50 0 biogenic DHAALN CCOCc1c(O)ccc2c(=O)c(Oc3ccccc3)coc21 ZINC000005903849 181294329 /nfs/dbraw/zinc/29/43/29/181294329.db2.gz IPGRDEYZQGTHBR-UHFFFAOYSA-N 0 2 312.321 3.827 50 0 biogenic DHAALN CCOc1ccc(Oc2c(C)oc3cc(O)ccc3c2=O)cc1 ZINC000005906618 181294967 /nfs/dbraw/zinc/29/49/67/181294967.db2.gz GBWNFRWGWDHFBF-UHFFFAOYSA-N 0 2 312.321 3.998 50 0 DHAALN CCCc1ccccc1NC(=O)c1cc2ccccc2c(=O)[nH]1 ZINC000024503848 182382189 /nfs/dbraw/zinc/38/21/89/182382189.db2.gz AULJMTSMBHJVSG-UHFFFAOYSA-N 0 2 306.365 3.733 50 0 DHAALN Cc1ncc(-c2ccc(S(=O)(=O)Nc3ccccc3)s2)o1 ZINC000065003966 184308340 /nfs/dbraw/zinc/30/83/40/184308340.db2.gz LQZSTXAENGCXRC-UHFFFAOYSA-N 0 2 320.395 3.512 50 0 DHAALN CC1(C)S[C@H](c2ccc(Cl)cc2Cl)[NH2+][C@H]1C(=O)[O-] ZINC000000134502 563222420 /nfs/dbraw/zinc/22/24/20/563222420.db2.gz YRSQTILUDWVTDT-VHSXEESVSA-N 0 2 306.214 3.560 50 0 DHAALN Cc1ccc(S(=O)(=O)CC(=O)c2cccc3ccccc32)cc1 ZINC000000614874 563269839 /nfs/dbraw/zinc/26/98/39/563269839.db2.gz KWQNUSWIYCSTKH-UHFFFAOYSA-N 0 2 324.401 3.805 50 0 DHAALN COc1ccc(-c2[nH]nc(C)c2-c2ccccc2OC)c(O)c1 ZINC000013126241 563378243 /nfs/dbraw/zinc/37/82/43/563378243.db2.gz RRNGOHJGOKLDDI-UHFFFAOYSA-N 0 2 310.353 3.775 50 0 DHAALN C[C@H](c1ccc2ccccc2c1)N(C)C(=O)CCc1cc(=O)[nH]o1 ZINC000067642547 563488738 /nfs/dbraw/zinc/48/87/38/563488738.db2.gz OUIAFXVSCOIJMF-CYBMUJFWSA-N 0 2 324.380 3.686 50 0 DHAALN Cc1ccc(C)c(-c2[nH+]ccn2[C@H](CC(=O)[O-])c2ccco2)c1 ZINC000067954665 563493718 /nfs/dbraw/zinc/49/37/18/563493718.db2.gz OOVQSWYWPYDRFR-OAHLLOKOSA-N 0 2 310.353 3.824 50 0 DHAALN CC1=NN(c2nc3ccccc3[nH]2)C(=O)C1CCc1ccccc1 ZINC000100072445 563545783 /nfs/dbraw/zinc/54/57/83/563545783.db2.gz RLXVUFQWJXHLRP-UHFFFAOYSA-N 0 2 318.380 3.548 50 0 DHAALN Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1CCc1ccccc1 ZINC000100072445 563545787 /nfs/dbraw/zinc/54/57/87/563545787.db2.gz RLXVUFQWJXHLRP-UHFFFAOYSA-N 0 2 318.380 3.548 50 0 DHAALN O=C1CC(c2ccccc2)=NN1c1cccc(C(F)(F)F)c1 ZINC000100968828 563647382 /nfs/dbraw/zinc/64/73/82/563647382.db2.gz PIJKXXQWMGHDEU-UHFFFAOYSA-N 0 2 304.271 3.846 50 0 DHAALN Cc1ccc2[nH]cc(-c3nc(-c4ccc(F)cc4)no3)c(=O)c2c1 ZINC000075352731 563864194 /nfs/dbraw/zinc/86/41/94/563864194.db2.gz GHLXYKFGAIEFGO-UHFFFAOYSA-N 0 2 321.311 3.693 50 0 DHAALN Cc1cc(C)c(NC(=O)NC(=O)C(Cl)(Cl)Cl)c(C)c1 ZINC000000462644 1036832344 /nfs/dbraw/zinc/83/23/44/1036832344.db2.gz IRGKVHGXRKWNMU-UHFFFAOYSA-N 0 2 323.607 3.630 50 0 DHAALN Cc1cc(C)c(NC(O)=NC(=O)C(Cl)(Cl)Cl)c(C)c1 ZINC000000462644 1036832357 /nfs/dbraw/zinc/83/23/57/1036832357.db2.gz IRGKVHGXRKWNMU-UHFFFAOYSA-N 0 2 323.607 3.630 50 0 DHAALN Cc1ccc(F)cc1NS(=O)(=O)c1ccc(Cl)cc1F ZINC000003328493 181006216 /nfs/dbraw/zinc/00/62/16/181006216.db2.gz VNGQUETUDDSKQU-UHFFFAOYSA-N 0 2 317.744 3.727 50 0 DHAALN Cc1ccccc1OCCn1cc[nH+]c1-c1ccccc1C(=O)[O-] ZINC000077472207 191720370 /nfs/dbraw/zinc/72/03/70/191720370.db2.gz KWJNOYASZVLAOU-UHFFFAOYSA-N 0 2 322.364 3.636 50 0 DHAALN Cc1ccc(SCc2nc(=O)c3sccc3[nH]2)cc1C ZINC000005173814 181213306 /nfs/dbraw/zinc/21/33/06/181213306.db2.gz JWSKUGNTMBYPBF-UHFFFAOYSA-N 0 2 302.424 3.894 50 0 DHAALN O=C1S/C(=C\C=C\c2ccco2)C(=O)N1c1ccc(O)cc1 ZINC000005478370 181248175 /nfs/dbraw/zinc/24/81/75/181248175.db2.gz JSKXFVGQQSRPDX-NQDFZQDQSA-N 0 2 313.334 3.782 50 0 DHAALN O=c1c(Oc2ccc(Cl)cc2)coc2cc(O)cc(O)c12 ZINC000005997057 181304049 /nfs/dbraw/zinc/30/40/49/181304049.db2.gz XWCXCTNOYINZHG-UHFFFAOYSA-N 0 2 304.685 3.650 50 0 biogenic DHAALN Cc1ccc(NS(=O)(=O)c2ccc(Cl)s2)c(C)c1 ZINC000006820321 181395021 /nfs/dbraw/zinc/39/50/21/181395021.db2.gz CBNZXCIHTDDMQE-UHFFFAOYSA-N 0 2 301.820 3.819 50 0 DHAALN Cc1cccc(CN2C(=O)N[C@@]3(C[C@@H](C)CC(C)(C)C3)C2=O)c1 ZINC000007004569 181431120 /nfs/dbraw/zinc/43/11/20/181431120.db2.gz AEOLFYUEIQGKSV-IFXJQAMLSA-N 0 2 314.429 3.632 50 0 DHAALN Cc1nc(-c2ccc(F)cc2)ccc1C(=O)NCc1ccco1 ZINC000257173231 202923517 /nfs/dbraw/zinc/92/35/17/202923517.db2.gz HEVRFDXVARMXLR-UHFFFAOYSA-N 0 2 310.328 3.719 50 0 DHAALN Cc1ccc(-c2nnc(Nc3ccc(C)c(C)c3)[nH]c2=O)cc1 ZINC000016806839 182061266 /nfs/dbraw/zinc/06/12/66/182061266.db2.gz YKXLAYBUYIWPSH-UHFFFAOYSA-N 0 2 306.369 3.913 50 0 DHAALN O=c1c2c3c(sc2[nH]c(=S)n1Cc1ccccc1)CCC3 ZINC000018116996 182093823 /nfs/dbraw/zinc/09/38/23/182093823.db2.gz SCOOEYHUMCRCSK-UHFFFAOYSA-N 0 2 314.435 3.658 50 0 DHAALN O=c1c(-c2nc(-c3ccc(Cl)cc3)no2)c[nH]c2ccccc21 ZINC000020745085 182246090 /nfs/dbraw/zinc/24/60/90/182246090.db2.gz XCOKIWOMJHNFIP-UHFFFAOYSA-N 0 2 323.739 3.899 50 0 DHAALN Cc1ccc(-c2noc(-c3c[nH]c4ccc(C)cc4c3=O)n2)cc1 ZINC000057354762 184035174 /nfs/dbraw/zinc/03/51/74/184035174.db2.gz YRPYYEXDTDUDAM-UHFFFAOYSA-N 0 2 317.348 3.862 50 0 DHAALN Cc1ccc(-c2noc(-c3c[nH]c4ccccc4c3=O)n2)cc1 ZINC000057354760 184035429 /nfs/dbraw/zinc/03/54/29/184035429.db2.gz WCEITPGRROAFKD-UHFFFAOYSA-N 0 2 303.321 3.554 50 0 DHAALN Cc1ccccc1-c1noc(-c2c[nH]c3ccccc3c2=O)n1 ZINC000057354759 184035439 /nfs/dbraw/zinc/03/54/39/184035439.db2.gz NXLDBZJOTKKGPM-UHFFFAOYSA-N 0 2 303.321 3.554 50 0 DHAALN Cc1ccc2[nH]cc(-c3nc(-c4ccccc4C)no3)c(=O)c2c1 ZINC000057354764 184035504 /nfs/dbraw/zinc/03/55/04/184035504.db2.gz WMOPLSWDFYOMOS-UHFFFAOYSA-N 0 2 317.348 3.862 50 0 DHAALN CSc1cccc(NS(=O)(=O)c2ccc(Cl)s2)c1 ZINC000000471067 256513106 /nfs/dbraw/zinc/51/31/06/256513106.db2.gz VVBBSHUQAYHOIO-UHFFFAOYSA-N 0 2 319.860 3.924 50 0 DHAALN CC(=O)c1c(C)nc(Nc2nc(C)c3cc(C)ccc3n2)nc1C ZINC000001263015 331465958 /nfs/dbraw/zinc/46/59/58/331465958.db2.gz BDXCMCZTMDOVNK-UHFFFAOYSA-N 0 2 321.384 3.600 50 0 DHAALN O=S(=O)(Nc1ccc(N2CCCCC2)cc1)c1cccs1 ZINC000000117132 563219105 /nfs/dbraw/zinc/21/91/05/563219105.db2.gz IQPUVMJQOATHBT-UHFFFAOYSA-N 0 2 322.455 3.539 50 0 DHAALN CSc1ccccc1NC(=S)Nc1ccc2c(c1)OCO2 ZINC000000611971 563268989 /nfs/dbraw/zinc/26/89/89/563268989.db2.gz MYVQWCKPXKFQIF-UHFFFAOYSA-N 0 2 318.423 3.946 50 0 DHAALN Cc1sc2[nH]c(=S)n(Cc3ccccc3)c(=O)c2c1C ZINC000002768959 563313103 /nfs/dbraw/zinc/31/31/03/563313103.db2.gz GUKGRFQNMDQCTN-UHFFFAOYSA-N 0 2 302.424 3.786 50 0 DHAALN Cc1cc(C)cc(Nc2nnc(Cc3ccccc3)c(=O)[nH]2)c1 ZINC000008741406 563350018 /nfs/dbraw/zinc/35/00/18/563350018.db2.gz VQACEJIGNZNTPP-UHFFFAOYSA-N 0 2 306.369 3.528 50 0 DHAALN O=c1cc(Cc2ccccc2)[nH]n1-c1nc2ccccc2s1 ZINC000101345802 563655370 /nfs/dbraw/zinc/65/53/70/563655370.db2.gz CLNWXTBDTYXFJH-UHFFFAOYSA-N 0 2 307.378 3.778 50 0 DHAALN Cc1ccc(Cl)cc1NS(=O)(=O)c1cc(F)ccc1F ZINC000008106422 563718865 /nfs/dbraw/zinc/71/88/65/563718865.db2.gz FFYLQQHZWVQFIV-UHFFFAOYSA-N 0 2 317.744 3.727 50 0 DHAALN CS[C@H]1CC[C@@H](N(C)C(=O)c2cc(F)cc(Cl)c2O)C1 ZINC000089334746 563884650 /nfs/dbraw/zinc/88/46/50/563884650.db2.gz JJOXEIHRCVICTO-ZJUUUORDSA-N 0 2 317.813 3.541 50 0 DHAALN Cc1cnc(-c2cccc(NS(=O)(=O)c3cccs3)c2)o1 ZINC000066814737 563947723 /nfs/dbraw/zinc/94/77/23/563947723.db2.gz AAQMWKLJUCHGRF-UHFFFAOYSA-N 0 2 320.395 3.512 50 0 DHAALN Cc1cc(C)cc(NC(=O)Nc2c(O)c3ccccc3oc2=O)c1 ZINC000009607303 563957067 /nfs/dbraw/zinc/95/70/67/563957067.db2.gz XKDXBKXEORDDDX-UHFFFAOYSA-N 0 2 324.336 3.759 50 0 DHAALN CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)[C@@H]1C ZINC000100671564 1018018513 /nfs/dbraw/zinc/01/85/13/1018018513.db2.gz MRMLJLHHSIJWPA-MRVPVSSYSA-N 0 2 305.790 3.822 50 0 DHAALN Cc1[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1C ZINC000100671564 1018018529 /nfs/dbraw/zinc/01/85/29/1018018529.db2.gz MRMLJLHHSIJWPA-MRVPVSSYSA-N 0 2 305.790 3.822 50 0 DHAALN CC(C)(C)c1nnc(Nc2ccc(Cl)cc2Cl)[nH]c1=O ZINC000005154370 181211148 /nfs/dbraw/zinc/21/11/48/181211148.db2.gz QFIQWQJSXJSASF-UHFFFAOYSA-N 0 2 313.188 3.513 50 0 DHAALN Cc1cc(F)ccc1NS(=O)(=O)c1ccc(Cl)s1 ZINC000006700022 181372737 /nfs/dbraw/zinc/37/27/37/181372737.db2.gz ZQGIEERQMOKFBL-UHFFFAOYSA-N 0 2 305.783 3.650 50 0 DHAALN Cc1cccc(NS(=O)(=O)c2ccc(Cl)s2)c1C ZINC000006820386 181395125 /nfs/dbraw/zinc/39/51/25/181395125.db2.gz ILGMPOGBDHOYJB-UHFFFAOYSA-N 0 2 301.820 3.819 50 0 DHAALN CC(C)(C)C(=O)NCc1ccc(-c2nc3cnccc3o2)cc1 ZINC000032096268 182635153 /nfs/dbraw/zinc/63/51/53/182635153.db2.gz CXJZHMKWSRXRAY-UHFFFAOYSA-N 0 2 309.369 3.552 50 0 DHAALN CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)c1n[nH]c(=S)o1 ZINC000005817184 332991000 /nfs/dbraw/zinc/99/10/00/332991000.db2.gz YGEHNQHQOLZSLV-LLVKDONJSA-N 0 2 321.402 3.541 50 0 DHAALN O=C(Nc1ccc2nn[nH]c2c1)c1ccc(Cl)c(Cl)c1 ZINC000000067985 563212722 /nfs/dbraw/zinc/21/27/22/563212722.db2.gz ZTSBQYPCVIXEIC-UHFFFAOYSA-N 0 2 307.140 3.517 50 0 DHAALN O=S(=O)(Nc1ccccc1N1CCCCC1)c1cccs1 ZINC000004333960 563326865 /nfs/dbraw/zinc/32/68/65/563326865.db2.gz ZAIZNMNRKPPKHF-UHFFFAOYSA-N 0 2 322.455 3.539 50 0 DHAALN CC(C)CC(=O)Nc1ccc([N@@H+]2CCC[C@@H](C)C2)cc1C(=O)[O-] ZINC000064588933 563364023 /nfs/dbraw/zinc/36/40/23/563364023.db2.gz PVSKIZOBZXXWTC-CYBMUJFWSA-N 0 2 318.417 3.606 50 0 DHAALN CC(C)CC(=O)Nc1ccc([N@H+]2CCC[C@@H](C)C2)cc1C(=O)[O-] ZINC000064588933 563364026 /nfs/dbraw/zinc/36/40/26/563364026.db2.gz PVSKIZOBZXXWTC-CYBMUJFWSA-N 0 2 318.417 3.606 50 0 DHAALN CC(C)CC(=O)Nc1ccc([N@@H+]2CCC[C@H](C)C2)cc1C(=O)[O-] ZINC000064588934 563364212 /nfs/dbraw/zinc/36/42/12/563364212.db2.gz PVSKIZOBZXXWTC-ZDUSSCGKSA-N 0 2 318.417 3.606 50 0 DHAALN CC(C)CC(=O)Nc1ccc([N@H+]2CCC[C@H](C)C2)cc1C(=O)[O-] ZINC000064588934 563364216 /nfs/dbraw/zinc/36/42/16/563364216.db2.gz PVSKIZOBZXXWTC-ZDUSSCGKSA-N 0 2 318.417 3.606 50 0 DHAALN Cc1cc(-c2csc(S(=O)(=O)Nc3ccccc3)c2)on1 ZINC000033290256 563518547 /nfs/dbraw/zinc/51/85/47/563518547.db2.gz NXYFRXYWOVNKFV-UHFFFAOYSA-N 0 2 320.395 3.512 50 0 DHAALN O=C1CC(c2ccc(Cl)cc2)=NN1c1nc2ccccc2[nH]1 ZINC000100129753 563546468 /nfs/dbraw/zinc/54/64/68/563546468.db2.gz HLFLVOZRBQERNR-UHFFFAOYSA-N 0 2 310.744 3.775 50 0 DHAALN O=c1cc(-c2ccc(Cl)cc2)[nH]n1-c1nc2ccccc2[nH]1 ZINC000100129753 563546471 /nfs/dbraw/zinc/54/64/71/563546471.db2.gz HLFLVOZRBQERNR-UHFFFAOYSA-N 0 2 310.744 3.775 50 0 DHAALN O=Cc1c(O)ccc2cc(-c3nc4ccccc4s3)c(=O)oc21 ZINC000000308007 563587278 /nfs/dbraw/zinc/58/72/78/563587278.db2.gz LADXFKUTVYNBSN-UHFFFAOYSA-N 0 2 323.329 3.588 50 0 DHAALN O=c1nc(CN2CCC[C@@H]2c2ccsc2)[nH]c2ccsc21 ZINC000044977601 563687503 /nfs/dbraw/zinc/68/75/03/563687503.db2.gz FYYQJYCNLNUQLW-GFCCVEGCSA-N 0 2 317.439 3.796 50 0 DHAALN O=C([O-])[C@H]1CCC[N@@H+]1Cc1nc(-c2ccccc2Cl)cs1 ZINC000263564387 563797347 /nfs/dbraw/zinc/79/73/47/563797347.db2.gz DXWFQLFEACYSOD-CYBMUJFWSA-N 0 2 322.817 3.513 50 0 DHAALN O=C([O-])[C@H]1CCC[N@H+]1Cc1nc(-c2ccccc2Cl)cs1 ZINC000263564387 563797350 /nfs/dbraw/zinc/79/73/50/563797350.db2.gz DXWFQLFEACYSOD-CYBMUJFWSA-N 0 2 322.817 3.513 50 0 DHAALN C[C@@H]1CCC[N@@H+](c2ccc(NC(=O)C(C)(C)C)c(C(=O)[O-])c2)C1 ZINC000064588989 563890424 /nfs/dbraw/zinc/89/04/24/563890424.db2.gz OXKWRBKGPJCQRY-GFCCVEGCSA-N 0 2 318.417 3.606 50 0 DHAALN C[C@@H]1CCC[N@H+](c2ccc(NC(=O)C(C)(C)C)c(C(=O)[O-])c2)C1 ZINC000064588989 563890427 /nfs/dbraw/zinc/89/04/27/563890427.db2.gz OXKWRBKGPJCQRY-GFCCVEGCSA-N 0 2 318.417 3.606 50 0 DHAALN CCCCC(=O)Nc1ccc([N@@H+]2CCC[C@H](C)C2)cc1C(=O)[O-] ZINC000064588911 563890523 /nfs/dbraw/zinc/89/05/23/563890523.db2.gz KOUHNQWKRGZHGF-ZDUSSCGKSA-N 0 2 318.417 3.750 50 0 DHAALN CCCCC(=O)Nc1ccc([N@H+]2CCC[C@H](C)C2)cc1C(=O)[O-] ZINC000064588911 563890526 /nfs/dbraw/zinc/89/05/26/563890526.db2.gz KOUHNQWKRGZHGF-ZDUSSCGKSA-N 0 2 318.417 3.750 50 0 DHAALN Cc1ccc(Cl)cc1Nc1nnc(-c2ccccc2)c(=O)[nH]1 ZINC000036080472 563893072 /nfs/dbraw/zinc/89/30/72/563893072.db2.gz BGHAFZJOLXZLBE-UHFFFAOYSA-N 0 2 312.760 3.537 50 0 DHAALN O=S(=O)(Nc1cccc(Cl)c1)c1ccc(Cl)s1 ZINC000007402247 563906277 /nfs/dbraw/zinc/90/62/77/563906277.db2.gz TYPYZXSTYRLXPM-UHFFFAOYSA-N 0 2 308.211 3.856 50 0 DHAALN Cc1ccc(-c2noc(-c3c[nH]c4ccccc4c3=O)n2)cc1C ZINC000038487452 563948195 /nfs/dbraw/zinc/94/81/95/563948195.db2.gz VZZODDDNXCRCRK-UHFFFAOYSA-N 0 2 317.348 3.862 50 0 DHAALN CC(C)c1nc(C[N@H+](C)Cc2cccc(C(=O)[O-])c2)cs1 ZINC000952964390 1032672928 /nfs/dbraw/zinc/67/29/28/1032672928.db2.gz VNRXSSPBYKEWFI-UHFFFAOYSA-N 0 2 304.415 3.597 50 0 DHAALN CC(C)c1nc(C[N@@H+](C)Cc2cccc(C(=O)[O-])c2)cs1 ZINC000952964390 1032672940 /nfs/dbraw/zinc/67/29/40/1032672940.db2.gz VNRXSSPBYKEWFI-UHFFFAOYSA-N 0 2 304.415 3.597 50 0 DHAALN Cc1nsc(C)c1NS(=O)(=O)c1cccc(Cl)c1C ZINC000585086372 1029692885 /nfs/dbraw/zinc/69/28/85/1029692885.db2.gz LRQSOISXKGBWQT-UHFFFAOYSA-N 0 2 316.835 3.523 50 0 DHAALN O=c1c2ccc(O)cc2occ1-c1ccc(Br)cc1 ZINC000005731171 181277824 /nfs/dbraw/zinc/27/78/24/181277824.db2.gz NGCRKXKWFTUSKG-UHFFFAOYSA-N 0 2 317.138 3.928 50 0 biogenic DHAALN O=c1c2c([nH]c(=S)n1Cc1ccco1)sc1c2CCCC1 ZINC000005928476 181297455 /nfs/dbraw/zinc/29/74/55/181297455.db2.gz UZNIXIMNLQKJLE-UHFFFAOYSA-N 0 2 318.423 3.641 50 0 DHAALN COc1ccc(-c2noc(Nc3ccc(F)cc3F)n2)cc1 ZINC000020379255 182212845 /nfs/dbraw/zinc/21/28/45/182212845.db2.gz UJNXCTJLPKZSFQ-UHFFFAOYSA-N 0 2 303.268 3.767 50 0 DHAALN Cc1ccc(NS(=O)(=O)c2ccc(-c3ccno3)s2)cc1 ZINC000065031183 184308887 /nfs/dbraw/zinc/30/88/87/184308887.db2.gz PTMFGNRZFROCKY-UHFFFAOYSA-N 0 2 320.395 3.512 50 0 DHAALN O=C([O-])CCc1ccc(-c2ccc(Cn3cc[nH+]c3)cc2)cc1 ZINC000534590268 334294183 /nfs/dbraw/zinc/29/41/83/334294183.db2.gz RDMFZSRWLRUOCN-UHFFFAOYSA-N 0 2 306.365 3.616 50 0 DHAALN O=C(c1ccc(Cl)cc1)c1c[nH]c2ccc(F)cc2c1=O ZINC000002461961 563303705 /nfs/dbraw/zinc/30/37/05/563303705.db2.gz MCKISBOOSHURBK-UHFFFAOYSA-N 0 2 301.704 3.552 50 0 DHAALN O=C(c1cnn(-c2ccccc2F)c1)c1cc(Cl)ccc1O ZINC000028740773 563432220 /nfs/dbraw/zinc/43/22/20/563432220.db2.gz WQSQNUILEWGRIM-UHFFFAOYSA-N 0 2 316.719 3.601 50 0 DHAALN Cc1cc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)no1 ZINC000000212590 563447090 /nfs/dbraw/zinc/44/70/90/563447090.db2.gz UCXNRUMSYQRPPP-UHFFFAOYSA-N 0 2 320.414 3.832 50 0 aggregator DHAALN CC(C)CCn1c(=O)c2sc3ncccc3c2[nH]c1=S ZINC000100020936 563545026 /nfs/dbraw/zinc/54/50/26/563545026.db2.gz XYYPNHMXBQBJOH-UHFFFAOYSA-N 0 2 305.428 3.715 50 0 DHAALN COc1ccc(C2=NN(c3ccccc3C)C(=O)C2)cc1OC ZINC000100072143 563545936 /nfs/dbraw/zinc/54/59/36/563545936.db2.gz LEGLDKSCALEPRS-UHFFFAOYSA-N 0 2 310.353 3.571 50 0 DHAALN CCc1cccc(C)c1NS(=O)(=O)c1cc(F)ccc1F ZINC000014255554 563564992 /nfs/dbraw/zinc/56/49/92/563564992.db2.gz HZGSDURYGBFLSD-UHFFFAOYSA-N 0 2 311.353 3.636 50 0 DHAALN O=c1c2sc3ccccc3c2[nH]c(=S)n1Cc1ccco1 ZINC000000424647 563612284 /nfs/dbraw/zinc/61/22/84/563612284.db2.gz KMNCHSLGJHRYDA-UHFFFAOYSA-N 0 2 314.391 3.915 50 0 DHAALN C[C@H](OC(=O)c1cc(F)c(O)c(F)c1)c1cc(F)ccc1F ZINC000095963493 563932680 /nfs/dbraw/zinc/93/26/80/563932680.db2.gz UFBKEARLFYCLPC-ZETCQYMHSA-N 0 2 314.234 3.867 50 0 DHAALN C[C@H]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C/c2[nH]cc[nH+]2)C1 ZINC000096310779 563936293 /nfs/dbraw/zinc/93/62/93/563936293.db2.gz FGBNZXYHHOOLPM-KPMWUXBGSA-N 0 2 319.364 3.779 50 0 DHAALN O=C(NOCc1ccccc1)C1(c2ccc(Cl)cc2)CC1 ZINC000008982877 563951635 /nfs/dbraw/zinc/95/16/35/563951635.db2.gz UKEMNQDEMLDOBU-UHFFFAOYSA-N 0 2 301.773 3.620 50 0 DHAALN O=c1nc(CSCc2ccc(F)cc2)[nH]c2ccsc21 ZINC000009585645 563957036 /nfs/dbraw/zinc/95/70/36/563957036.db2.gz YYMJUECGYPUANZ-UHFFFAOYSA-N 0 2 306.387 3.557 50 0 DHAALN O=C([O-])c1ccc2nc(/C=C\c3c[nH+]c4ccccn34)sc2c1 ZINC000606443571 1019544831 /nfs/dbraw/zinc/54/48/31/1019544831.db2.gz OIZVIGFBVNDBSY-ALCCZGGFSA-N 0 2 321.361 3.813 50 0 DHAALN CC1=NN(c2nc(-c3cccc(Cl)c3)cs2)C(=O)[C@@H]1C ZINC000005723198 1030254481 /nfs/dbraw/zinc/25/44/81/1030254481.db2.gz QRWNFVNFLWCUFZ-MRVPVSSYSA-N 0 2 305.790 3.822 50 0 DHAALN Cc1[nH]n(-c2nc(-c3cccc(Cl)c3)cs2)c(=O)c1C ZINC000005723198 1030254488 /nfs/dbraw/zinc/25/44/88/1030254488.db2.gz QRWNFVNFLWCUFZ-MRVPVSSYSA-N 0 2 305.790 3.822 50 0 DHAALN O=S(=O)(Nc1ccc(Cl)cc1)c1ccc(Cl)s1 ZINC000000811973 180834305 /nfs/dbraw/zinc/83/43/05/180834305.db2.gz XFVWVJAZZQKIOM-UHFFFAOYSA-N 0 2 308.211 3.856 50 0 DHAALN Cc1oc2cc(O)ccc2c(=O)c1-c1cnn(-c2ccccc2)c1 ZINC000004327614 181098644 /nfs/dbraw/zinc/09/86/44/181098644.db2.gz TXNAEPDZQBVYBI-UHFFFAOYSA-N 0 2 318.332 3.660 50 0 DHAALN CC1=NN(CCc2nc(-c3ccc(Cl)cc3)cs2)C(=O)C1 ZINC000004948426 181178168 /nfs/dbraw/zinc/17/81/68/181178168.db2.gz VLIGCTCFTUROFX-UHFFFAOYSA-N 0 2 319.817 3.614 50 0 DHAALN O=S(=O)(Nc1cccc2c1CCCC2)c1cc(F)ccc1F ZINC000020627255 182240287 /nfs/dbraw/zinc/24/02/87/182240287.db2.gz NAWGPYPODDLNCT-UHFFFAOYSA-N 0 2 323.364 3.644 50 0 DHAALN Cc1ccc2[nH+]c(C(=O)[O-])cc(Nc3ccc(C)c(F)c3)c2c1 ZINC000021657777 182282704 /nfs/dbraw/zinc/28/27/04/182282704.db2.gz JVYPZRXHCYBSDU-UHFFFAOYSA-N 0 2 310.328 3.854 50 0 DHAALN Cc1cnc(NC(=O)Cc2nc(-c3cccs3)oc2C)s1 ZINC000024497838 182382143 /nfs/dbraw/zinc/38/21/43/182382143.db2.gz GRGXAKFXDGMXNL-UHFFFAOYSA-N 0 2 319.411 3.658 50 0 DHAALN Cc1oc(-c2ccccc2)nc1Cc1nc(=O)c2sccc2[nH]1 ZINC000053847892 183914694 /nfs/dbraw/zinc/91/46/94/183914694.db2.gz HTVXUGDXMSFSNP-UHFFFAOYSA-N 0 2 323.377 3.539 50 0 DHAALN COCc1c(O)ccc2c(=O)c(-c3ccc(F)cc3)c(C)oc21 ZINC000057312212 184032941 /nfs/dbraw/zinc/03/29/41/184032941.db2.gz MEDMKPSZYOVVDF-UHFFFAOYSA-N 0 2 314.312 3.760 50 0 DHAALN CCOCc1c(O)ccc2c(=O)c(-c3ccc(F)cc3)coc21 ZINC000057312210 184032956 /nfs/dbraw/zinc/03/29/56/184032956.db2.gz DZRFWDYMDWMLSN-UHFFFAOYSA-N 0 2 314.312 3.841 50 0 DHAALN Cc1ccc2nc(NS(=O)(=O)c3cccc(C)c3)sc2c1 ZINC000057717490 184049369 /nfs/dbraw/zinc/04/93/69/184049369.db2.gz HSPUPRSMHZPQBZ-UHFFFAOYSA-N 0 2 318.423 3.714 50 0 DHAALN O=S(=O)(Nc1nc2c(cccc2Cl)s1)c1ccccc1 ZINC000000183296 563228595 /nfs/dbraw/zinc/22/85/95/563228595.db2.gz PAYHKXPTPCDBBT-UHFFFAOYSA-N 0 2 324.814 3.751 50 0 DHAALN O=c1c2ccc(Cl)cc2nc(-c2ccc(Cl)cc2)n1O ZINC000001401798 563818796 /nfs/dbraw/zinc/81/87/96/563818796.db2.gz QISSUAOUGWMPDJ-UHFFFAOYSA-N 0 2 307.136 3.608 50 0 DHAALN O=c1nc(Cc2ccccn2)[nH]c2cc(-c3ccccc3)sc21 ZINC000053846430 563874575 /nfs/dbraw/zinc/87/45/75/563874575.db2.gz JGLSDZGRWKWSKW-UHFFFAOYSA-N 0 2 319.389 3.637 50 0 DHAALN O=c1c2cc(Cl)ccc2nc(-c2ccccc2Cl)n1O ZINC000012959309 563929038 /nfs/dbraw/zinc/92/90/38/563929038.db2.gz IDSAWSMBCNOJIJ-UHFFFAOYSA-N 0 2 307.136 3.608 50 0 DHAALN CCOc1ccc(SCc2nc(=O)c3sccc3[nH]2)cc1 ZINC000031326201 563944383 /nfs/dbraw/zinc/94/43/83/563944383.db2.gz PFJOFUVOFIMYPA-UHFFFAOYSA-N 0 2 318.423 3.676 50 0 DHAALN Cc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)s1 ZINC000069572720 563953573 /nfs/dbraw/zinc/95/35/73/563953573.db2.gz QSSDNZVEBOEIRN-UHFFFAOYSA-N 0 2 301.820 3.819 50 0 DHAALN Cc1nc(NS(=O)(=O)c2ccc3ccccc3c2)sc1C ZINC000002803444 1023292608 /nfs/dbraw/zinc/29/26/08/1023292608.db2.gz PXUAESKFJRDGQL-UHFFFAOYSA-N 0 2 318.423 3.714 50 0 DHAALN Cc1cccc(C)c1-c1[nH+]ccn1-c1ccc(CC(=O)[O-])cc1 ZINC000077287361 191686860 /nfs/dbraw/zinc/68/68/60/191686860.db2.gz CCBBDUIDSPOXMA-UHFFFAOYSA-N 0 2 306.365 3.783 50 0 DHAALN O=c1nc(CSc2ccccc2Cl)[nH]c2ccsc21 ZINC000005171685 181212817 /nfs/dbraw/zinc/21/28/17/181212817.db2.gz RSKGKPDGVOLDJY-UHFFFAOYSA-N 0 2 308.815 3.930 50 0 DHAALN O=c1[nH]c(Nc2ccccc2)nnc1Cc1ccc(Cl)cc1 ZINC000008738567 563350011 /nfs/dbraw/zinc/35/00/11/563350011.db2.gz GCRZOSSHBULBEN-UHFFFAOYSA-N 0 2 312.760 3.565 50 0 DHAALN CC[C@H](C)c1ccc(S(=O)(=O)Nc2ccc(C)cn2)cc1 ZINC000013947662 563393428 /nfs/dbraw/zinc/39/34/28/563393428.db2.gz PUHZSBBOTOJRLF-ZDUSSCGKSA-N 0 2 304.415 3.704 50 0 DHAALN CCc1nsc(NCc2cccc(-c3csc(C)n3)c2)n1 ZINC000585139187 563518601 /nfs/dbraw/zinc/51/86/01/563518601.db2.gz NDUPAYIFCZDXJF-UHFFFAOYSA-N 0 2 316.455 3.566 50 0 DHAALN O=C1C(=C(O)c2ccccc2)CCCC1=C(O)c1ccccc1 ZINC000100661318 563597723 /nfs/dbraw/zinc/59/77/23/563597723.db2.gz RVBGQHCKEMNVJQ-IAGOWNOFSA-N 0 2 306.361 3.738 50 0 DHAALN Cc1[nH+]ccn1-c1ccc(C[NH2+]Cc2cccc(Cl)c2)cn1 ZINC000048782280 563700143 /nfs/dbraw/zinc/70/01/43/563700143.db2.gz BESXKIYWFFJDEO-UHFFFAOYSA-N 0 2 312.804 3.519 50 0 DHAALN COc1cc2[nH]c(=S)n(C3CCCC3)c(=O)c2cc1OC ZINC000239403224 563916539 /nfs/dbraw/zinc/91/65/39/563916539.db2.gz RQJDPYBWKCWQQD-UHFFFAOYSA-N 0 2 306.387 3.604 50 0 DHAALN Cc1oc2cc(O)cc(=O)c-2c(O)c1-c1ccc(Cl)cc1 ZINC000094993451 563930959 /nfs/dbraw/zinc/93/09/59/563930959.db2.gz VFAGQYKCERFUEW-UHFFFAOYSA-N 0 2 302.713 3.833 50 0 DHAALN Cc1oc2cc(O)cc(O)c2c(=O)c1-c1ccc(Cl)cc1 ZINC000094993451 563930960 /nfs/dbraw/zinc/93/09/60/563930960.db2.gz VFAGQYKCERFUEW-UHFFFAOYSA-N 0 2 302.713 3.833 50 0 DHAALN CCc1ccc2nc(Nc3ncc(C(C)=O)c(C)n3)nc(C)c2c1 ZINC000009089780 563952333 /nfs/dbraw/zinc/95/23/33/563952333.db2.gz DDCFLVDGBLZPSP-UHFFFAOYSA-N 0 2 321.384 3.545 50 0 DHAALN Cc1ccc(F)cc1NC(=O)c1[nH]nc2c1COc1ccccc1-2 ZINC000009728623 563957626 /nfs/dbraw/zinc/95/76/26/563957626.db2.gz PLUJSWBJUBDDAP-UHFFFAOYSA-N 0 2 323.327 3.669 50 0 DHAALN CCc1oc2cc(O)ccc2c(=O)c1Oc1ccc(F)cc1 ZINC000005686719 181271861 /nfs/dbraw/zinc/27/18/61/181271861.db2.gz WXFJEKILYHGBGX-UHFFFAOYSA-N 0 2 300.285 3.992 50 0 DHAALN Cc1oc2cc(O)ccc2c(=O)c1-c1ccc2c(c1)OCCCO2 ZINC000005730184 181278010 /nfs/dbraw/zinc/27/80/10/181278010.db2.gz JYEKLZXGJABOPI-UHFFFAOYSA-N 0 2 324.332 3.635 50 0 biogenic DHAALN CC(=O)n1cc(-c2c(O)c3ccccc3oc2=O)c2ccccc21 ZINC000006493023 181345606 /nfs/dbraw/zinc/34/56/06/181345606.db2.gz UPXQMMGMYZLGGL-UHFFFAOYSA-N 0 2 319.316 3.780 50 0 biogenic DHAALN CC[C@H](C)NS(=O)(=O)c1ccc(Oc2ccc(C)cc2)cc1 ZINC000006934983 181407924 /nfs/dbraw/zinc/40/79/24/181407924.db2.gz YEXNFBBNQFLJDL-AWEZNQCLSA-N 0 2 319.426 3.864 50 0 DHAALN CCc1ccc(CN(C)c2nncc(-c3cccc(F)c3)n2)cc1 ZINC000012441851 181762963 /nfs/dbraw/zinc/76/29/63/181762963.db2.gz XSOFGMIHFOIDJA-UHFFFAOYSA-N 0 2 322.387 3.877 50 0 DHAALN Cc1ccccc1[C@H](CC(=O)N1CCC(O)CC1)c1ccccc1 ZINC000012439503 181763126 /nfs/dbraw/zinc/76/31/26/181763126.db2.gz IICIKMPGSDHRID-HXUWFJFHSA-N 0 2 323.436 3.500 50 0 DHAALN O=c1c(-c2nc(-c3cccc(Cl)c3)no2)c[nH]c2ccccc21 ZINC000020731394 182244118 /nfs/dbraw/zinc/24/41/18/182244118.db2.gz JUSZMCZVAHMCHE-UHFFFAOYSA-N 0 2 323.739 3.899 50 0 DHAALN CCc1ccc(Nc2cc(C(=O)[O-])[nH+]c3ccc(C)cc23)cc1 ZINC000021657773 182282608 /nfs/dbraw/zinc/28/26/08/182282608.db2.gz YOHVSFLXFTYZEL-UHFFFAOYSA-N 0 2 306.365 3.969 50 0 DHAALN COc1ccc(Nc2cc(C(=O)[O-])[nH+]c3ccc(C)cc23)cc1 ZINC000021657764 182282964 /nfs/dbraw/zinc/28/29/64/182282964.db2.gz DRVNKTWGKKXYHR-UHFFFAOYSA-N 0 2 308.337 3.994 50 0 DHAALN Cc1cccc(NS(=O)(=O)c2ccc(-c3ccno3)s2)c1 ZINC000065031188 184309053 /nfs/dbraw/zinc/30/90/53/184309053.db2.gz IQSAFVNSSGLKBP-UHFFFAOYSA-N 0 2 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O=C(Cc1cnc(-n2cccc2)s1)Nc1cccc(Cl)c1 ZINC000032095394 182635107 /nfs/dbraw/zinc/63/51/07/182635107.db2.gz XIKPICUYHOWABF-UHFFFAOYSA-N 0 2 317.801 3.768 50 0 DHAALN CC(C)(C)c1ccc(C(=O)CS(=O)(=O)c2ccccc2)cc1 ZINC000000386129 563249166 /nfs/dbraw/zinc/24/91/66/563249166.db2.gz PFVSMUOUMZNZTJ-UHFFFAOYSA-N 0 2 316.422 3.641 50 0 DHAALN Cc1ccc2nc(NS(=O)(=O)Cc3ccccc3)sc2c1 ZINC000000457060 563257757 /nfs/dbraw/zinc/25/77/57/563257757.db2.gz QFWYYEOUYVFJEX-UHFFFAOYSA-N 0 2 318.423 3.547 50 0 DHAALN O=C(c1cnn(-c2ccccc2)c1)c1ccc2ccccc2c1O ZINC000001395058 563282110 /nfs/dbraw/zinc/28/21/10/563282110.db2.gz LCLHJCSRXDMWDP-UHFFFAOYSA-N 0 2 314.344 3.962 50 0 DHAALN CCCCc1[nH]c(C[N@@H+]2CC[C@H](c3ccccc3F)C2)c[nH+]1 ZINC000072435820 563503375 /nfs/dbraw/zinc/50/33/75/563503375.db2.gz HJWFSOGZSDZKLG-AWEZNQCLSA-N 0 2 301.409 3.881 50 0 DHAALN C[C@H]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C\c2[nH]cc[nH+]2)C1 ZINC000048326923 563696463 /nfs/dbraw/zinc/69/64/63/563696463.db2.gz FGBNZXYHHOOLPM-JPQYHBGPSA-N 0 2 319.364 3.779 50 0 DHAALN Cc1[nH+]ccn1-c1ccc(C[NH2+]Cc2c(C)cc(C)cc2C)cn1 ZINC000048782308 563699838 /nfs/dbraw/zinc/69/98/38/563699838.db2.gz PWBYHBDPVKXOCB-UHFFFAOYSA-N 0 2 320.440 3.791 50 0 DHAALN Cc1nc2ccc(NC(=O)c3cc(F)c(F)c(O)c3F)cc2o1 ZINC000183364303 563795527 /nfs/dbraw/zinc/79/55/27/563795527.db2.gz GBIBXUMCMZXSCW-UHFFFAOYSA-N 0 2 322.242 3.511 50 0 DHAALN O=S(=O)(Nc1ccc(F)c(F)c1)c1ccc(Cl)cc1F ZINC000007405428 563906226 /nfs/dbraw/zinc/90/62/26/563906226.db2.gz IMIVNZNHMRZOHF-UHFFFAOYSA-N 0 2 321.707 3.558 50 0 DHAALN COc1cc(Cl)c(C)cc1NS(=O)(=O)c1cccs1 ZINC000007428430 563906369 /nfs/dbraw/zinc/90/63/69/563906369.db2.gz ZIZDDZKMZPZTJM-UHFFFAOYSA-N 0 2 317.819 3.519 50 0 DHAALN O=S(=O)(Nc1ccc(-c2nccs2)cc1)c1cccs1 ZINC000007985453 563945901 /nfs/dbraw/zinc/94/59/01/563945901.db2.gz KDADEHPPSROHEZ-UHFFFAOYSA-N 0 2 322.436 3.672 50 0 DHAALN CC(=O)c1c(C)nc(Nc2nc(C)c3ccc(C)cc3n2)nc1C ZINC000009015895 563952118 /nfs/dbraw/zinc/95/21/18/563952118.db2.gz GXZOUHUUDVCSEQ-UHFFFAOYSA-N 0 2 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3.878 50 0 DHAALN Cc1ccc(S(=O)(=O)Nc2nc(C(C)(C)C)cs2)cc1 ZINC000024970180 425800040 /nfs/dbraw/zinc/80/00/40/425800040.db2.gz UIPUFNXNTXMINV-UHFFFAOYSA-N 0 2 310.444 3.550 50 0 DHAALN CCSc1nn2c(nc(-c3cccc4ccccc43)cc2=O)[nH]1 ZINC000008738960 563349962 /nfs/dbraw/zinc/34/99/62/563349962.db2.gz ILLDFFRHKSHUGK-UHFFFAOYSA-N 0 2 322.393 3.762 50 0 DHAALN O=[P@@]([O-])(O)C1([NH2+]C[C@H]2CCCc3ccccc32)CCCCC1 ZINC000012997484 563376801 /nfs/dbraw/zinc/37/68/01/563376801.db2.gz QSZQQARKYYRCCS-OAHLLOKOSA-N 0 2 323.373 3.534 50 0 DHAALN O=[P@]([O-])(O)C1([NH2+]C[C@H]2CCCc3ccccc32)CCCCC1 ZINC000012997484 563376806 /nfs/dbraw/zinc/37/68/06/563376806.db2.gz QSZQQARKYYRCCS-OAHLLOKOSA-N 0 2 323.373 3.534 50 0 DHAALN CCCCCCSc1nc(O)cc(=O)n1-c1ccccc1 ZINC000013957284 563393179 /nfs/dbraw/zinc/39/31/79/563393179.db2.gz TXQYVDVKJLHBIE-UHFFFAOYSA-N 0 2 304.415 3.611 50 0 DHAALN Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(F)cc1F ZINC000014255892 563399803 /nfs/dbraw/zinc/39/98/03/563399803.db2.gz GYAWCZYPMLXFDU-UHFFFAOYSA-N 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/nfs/dbraw/zinc/95/02/26/563950226.db2.gz FXHXSGLQLDHFTR-UHFFFAOYSA-N 0 2 321.345 3.876 50 0 DHAALN O=c1c2cc(Cl)ccc2nc(-c2cccc(Cl)c2)n1O ZINC000005428288 181242428 /nfs/dbraw/zinc/24/24/28/181242428.db2.gz QVMJIDQCCLHTHA-UHFFFAOYSA-N 0 2 307.136 3.608 50 0 DHAALN CCc1ccccc1NC(=O)Nc1c(O)c2ccccc2oc1=O ZINC000006743379 181381295 /nfs/dbraw/zinc/38/12/95/181381295.db2.gz VPMROGURPWRQAE-UHFFFAOYSA-N 0 2 324.336 3.705 50 0 DHAALN Cc1ccc(-c2ccc(C(=O)NCc3cccnc3)c(C)n2)cc1 ZINC000257173327 202923771 /nfs/dbraw/zinc/92/37/71/202923771.db2.gz JWJZGOCYGBJRBP-UHFFFAOYSA-N 0 2 317.392 3.690 50 0 DHAALN O=S(=O)(Nc1ccc(F)cc1)c1c(Cl)cccc1Cl ZINC000016101082 182034156 /nfs/dbraw/zinc/03/41/56/182034156.db2.gz IJTCORUMSISNED-UHFFFAOYSA-N 0 2 320.172 3.933 50 0 DHAALN Cc1nc2c(-c3ccccc3)c[nH]n2c(=O)c1Cc1ccccc1 ZINC000018205632 182098775 /nfs/dbraw/zinc/09/87/75/182098775.db2.gz ZEQPODMTCXPISV-UHFFFAOYSA-N 0 2 315.376 3.589 50 0 DHAALN Cc1cc(C[N@@H+](C)[C@H](C(=O)[O-])c2ccc(C(C)(C)C)cc2)on1 ZINC000095375006 563529972 /nfs/dbraw/zinc/52/99/72/563529972.db2.gz XWNBUXCUMFEEAV-INIZCTEOSA-N 0 2 316.401 3.538 50 0 DHAALN Cc1cc(C[N@H+](C)[C@H](C(=O)[O-])c2ccc(C(C)(C)C)cc2)on1 ZINC000095375006 563529977 /nfs/dbraw/zinc/52/99/77/563529977.db2.gz XWNBUXCUMFEEAV-INIZCTEOSA-N 0 2 316.401 3.538 50 0 DHAALN Cc1cc2sc(NS(=O)(=O)c3cccs3)nc2c(C)c1 ZINC000008864730 563625436 /nfs/dbraw/zinc/62/54/36/563625436.db2.gz MBOFTLBUKQERHU-UHFFFAOYSA-N 0 2 324.452 3.775 50 0 DHAALN CC(C)c1ccc(NC(=O)c2c(O)c3ccccc3[nH]c2=O)cc1 ZINC000012414644 563773451 /nfs/dbraw/zinc/77/34/51/563773451.db2.gz XEXSHMCJKXHBDV-UHFFFAOYSA-N 0 2 322.364 3.609 50 0 DHAALN CC[C@@H](C)c1ccc(NS(=O)(=O)c2c(C)noc2C)cc1 ZINC000007057607 563901834 /nfs/dbraw/zinc/90/18/34/563901834.db2.gz IDRPILLJTYVIQF-SNVBAGLBSA-N 0 2 308.403 3.606 50 0 DHAALN C[C@H](NC(=O)c1cc(F)c(O)c(F)c1)C(C)(C)c1ccccc1 ZINC000096004316 563934683 /nfs/dbraw/zinc/93/46/83/563934683.db2.gz MCTSHKWZVNOZHG-NSHDSACASA-N 0 2 319.351 3.767 50 0 DHAALN CCSc1nn2c(nc(-c3ccc4ccccc4c3)cc2=O)[nH]1 ZINC000008769087 563950698 /nfs/dbraw/zinc/95/06/98/563950698.db2.gz NLDDQQGEOKCQAN-UHFFFAOYSA-N 0 2 322.393 3.762 50 0 DHAALN Cc1ccc(NC(=O)c2[nH]nc3c2COc2ccccc2-3)c(C)c1 ZINC000009728664 563957571 /nfs/dbraw/zinc/95/75/71/563957571.db2.gz WMAKNUYMDACFJB-UHFFFAOYSA-N 0 2 319.364 3.838 50 0 DHAALN O=C(Cc1c(F)c(F)c(F)c(F)c1F)c1ccccc1O ZINC000004099930 181073353 /nfs/dbraw/zinc/07/33/53/181073353.db2.gz GVJHRCZICVDTEN-UHFFFAOYSA-N 0 2 302.198 3.513 50 0 DHAALN CC(C)c1ccc(OCC(=O)NCCc2ccc(F)cc2)cc1 ZINC000005476454 181248234 /nfs/dbraw/zinc/24/82/34/181248234.db2.gz OUVYUNXNBVUTIU-UHFFFAOYSA-N 0 2 315.388 3.687 50 0 DHAALN Cc1ccc(S(=O)(=O)Nc2cccc3c2CCCC3)s1 ZINC000006858608 181398390 /nfs/dbraw/zinc/39/83/90/181398390.db2.gz XQDJZUHNLFTFLI-UHFFFAOYSA-N 0 2 307.440 3.736 50 0 DHAALN Cc1ccc(C(=O)C=C(O)c2ccccc2OC(C)C)c(O)c1 ZINC000105991633 194177606 /nfs/dbraw/zinc/17/76/06/194177606.db2.gz PVZPEWQLGGOSDJ-UHFFFAOYSA-N 0 2 312.365 3.944 50 0 DHAALN CC1(C)S[C@@H](c2ccc(Cl)cc2Cl)[NH2+][C@@H]1C(=O)[O-] ZINC000000134501 563222397 /nfs/dbraw/zinc/22/23/97/563222397.db2.gz YRSQTILUDWVTDT-ZJUUUORDSA-N 0 2 306.214 3.560 50 0 DHAALN O=c1cc(-c2ccc(F)cc2)[nH]n1-c1nc2ccccc2s1 ZINC000008738046 563350161 /nfs/dbraw/zinc/35/01/61/563350161.db2.gz SEJVWTWBWUMNRD-UHFFFAOYSA-N 0 2 311.341 3.581 50 0 DHAALN CCCOCC(=O)Nc1c(O)c(Cl)cc(Cl)c1Cl ZINC000127693187 563520496 /nfs/dbraw/zinc/52/04/96/563520496.db2.gz KHILWAWDPAIWBG-UHFFFAOYSA-N 0 2 312.580 3.718 50 0 DHAALN Cc1cc(C)nc(N2N=C(c3cccc4ccccc43)CC2=O)n1 ZINC000100131877 563546587 /nfs/dbraw/zinc/54/65/87/563546587.db2.gz CDHJWTKEPRZRQS-UHFFFAOYSA-N 0 2 316.364 3.805 50 0 DHAALN CCOc1cc2[nH]c(=S)n([C@H](C)CC)c(=O)c2cc1OCC ZINC000000425118 563612904 /nfs/dbraw/zinc/61/29/04/563612904.db2.gz MIKKUQIGPXWBOM-SNVBAGLBSA-N 0 2 322.430 3.827 50 0 DHAALN O=c1nc(CN2CCC[C@H]2c2ccsc2)[nH]c2ccsc21 ZINC000044977598 563687738 /nfs/dbraw/zinc/68/77/38/563687738.db2.gz FYYQJYCNLNUQLW-LBPRGKRZSA-N 0 2 317.439 3.796 50 0 DHAALN CC(C)(C)C(=O)Nc1ccc([NH+]2CCCCCC2)cc1C(=O)[O-] ZINC000045967562 563690967 /nfs/dbraw/zinc/69/09/67/563690967.db2.gz JPGXHHOBLHQKLA-UHFFFAOYSA-N 0 2 318.417 3.750 50 0 DHAALN O=c1c2ccc(Cl)cc2nc(-c2ccccc2Cl)n1O ZINC000001401797 563818677 /nfs/dbraw/zinc/81/86/77/563818677.db2.gz FXMYJIFTMZOCGY-UHFFFAOYSA-N 0 2 307.136 3.608 50 0 DHAALN CCOCCCn1c(=O)c2sc3ccccc3c2[nH]c1=S ZINC000002961704 563941405 /nfs/dbraw/zinc/94/14/05/563941405.db2.gz ISFNKPJTIHQHGJ-UHFFFAOYSA-N 0 2 320.439 3.700 50 0 DHAALN Cc1c(Cl)cccc1NS(=O)(=O)c1cc(F)ccc1F ZINC000008105127 563946679 /nfs/dbraw/zinc/94/66/79/563946679.db2.gz VHNJZWMXOKYRED-UHFFFAOYSA-N 0 2 317.744 3.727 50 0 DHAALN CC1=NN(c2nc(-c3cc4ccccc4[nH]3)cs2)C(=O)[C@@H]1C ZINC000102572664 1020328877 /nfs/dbraw/zinc/32/88/77/1020328877.db2.gz SBNRZEJIABEAGD-SECBINFHSA-N 0 2 310.382 3.650 50 0 DHAALN Cc1[nH]n(-c2nc(-c3cc4ccccc4[nH]3)cs2)c(=O)c1C ZINC000102572664 1020328881 /nfs/dbraw/zinc/32/88/81/1020328881.db2.gz SBNRZEJIABEAGD-SECBINFHSA-N 0 2 310.382 3.650 50 0 DHAALN O=S(=O)(Nc1ccc(-c2ccc[nH]2)cc1)c1ccccc1F ZINC000095460467 185370793 /nfs/dbraw/zinc/37/07/93/185370793.db2.gz XUZWHSMZQNZEKP-UHFFFAOYSA-N 0 2 316.357 3.622 50 0 DHAALN O=C(COC(=O)c1ccc2c(c1)CCCC2)c1ccc(F)cc1 ZINC000005474951 181248019 /nfs/dbraw/zinc/24/80/19/181248019.db2.gz OXEIVRZWGCYYLU-UHFFFAOYSA-N 0 2 312.340 3.744 50 0 DHAALN Cc1ccc(S(=O)(=O)Nc2nc3c(cccc3C)s2)cc1 ZINC000005941830 181299073 /nfs/dbraw/zinc/29/90/73/181299073.db2.gz LEDHIHBPHFWOJH-UHFFFAOYSA-N 0 2 318.423 3.714 50 0 DHAALN CCc1cc2c(cc1O)oc(C)c(-c1nc(C)cs1)c2=O ZINC000006519573 181348730 /nfs/dbraw/zinc/34/87/30/181348730.db2.gz LHOJKLKIPLKANQ-UHFFFAOYSA-N 0 2 301.367 3.801 50 0 biogenic DHAALN Cc1cccc(-c2noc(-c3c[nH]c4ccccc4c3=O)n2)c1 ZINC000057354771 184035445 /nfs/dbraw/zinc/03/54/45/184035445.db2.gz UFQCCCWNQXCJIQ-UHFFFAOYSA-N 0 2 303.321 3.554 50 0 DHAALN Cc1ccc(-c2ccnc(-c3ccccc3C(=O)[O-])n2)c(C)[nH+]1 ZINC000071404039 518188105 /nfs/dbraw/zinc/18/81/05/518188105.db2.gz DMGNZESMWXVMPD-UHFFFAOYSA-N 0 2 305.337 3.521 50 0 DHAALN CC[C@@H](C)c1ccc(S(=O)(=O)Nc2ccc(C)cn2)cc1 ZINC000013947661 563393352 /nfs/dbraw/zinc/39/33/52/563393352.db2.gz PUHZSBBOTOJRLF-CYBMUJFWSA-N 0 2 304.415 3.704 50 0 DHAALN COC(=O)c1oc2c3ccccc3n(-c3ccccc3)c2c1O ZINC000101174247 563556581 /nfs/dbraw/zinc/55/65/81/563556581.db2.gz ZUITVCHBXUDBHR-UHFFFAOYSA-N 0 2 307.305 3.869 50 0 DHAALN COC(=O)C1Oc2c3ccccc3n(-c3ccccc3)c2C1=O ZINC000101174247 563556586 /nfs/dbraw/zinc/55/65/86/563556586.db2.gz ZUITVCHBXUDBHR-UHFFFAOYSA-N 0 2 307.305 3.869 50 0 DHAALN Cc1ccc([C@H](NC(=O)c2c(O)cc(F)cc2F)C2CC2)cc1 ZINC000084148671 563823695 /nfs/dbraw/zinc/82/36/95/563823695.db2.gz SHNOWDHRCRTZMN-KRWDZBQOSA-N 0 2 317.335 3.860 50 0 DHAALN Cc1ccc2[nH]cc(-c3nc(-c4ccccc4F)no3)c(=O)c2c1 ZINC000075352725 563864155 /nfs/dbraw/zinc/86/41/55/563864155.db2.gz BTUAJIULTVSUFP-UHFFFAOYSA-N 0 2 321.311 3.693 50 0 DHAALN