smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)N1CCC[N@H+](CC[C@H]2CN(C(=O)C3CCCCC3)CC[C@H]2CC(=O)[O-])CC1 ZINC000012481037 291202687 /nfs/dbraw/zinc/20/26/87/291202687.db2.gz XBJBKUQSCIAVGM-SFTDATJTSA-N 0 0 421.582 2.450 40 0 biogenic,in-vitro HEABRN COc1ccc(-c2noc([C@H](C)O)c2C(=O)N2CCN(c3ncccn3)CC2)cc1 ZINC000225431760 291207904 /nfs/dbraw/zinc/20/79/04/291207904.db2.gz SRGCHBRHVRWBGY-AWEZNQCLSA-N 0 0 409.446 2.156 40 0 biogenic,in-vitro HEABRN COCCC(=O)N1C[C@H]2C[C@@H](C1)Cn1c2ccc(NC(=O)Cc2ccccc2)c1=O ZINC000004260284 291206275 /nfs/dbraw/zinc/20/62/75/291206275.db2.gz RPPWYVMLTJTVKN-ZWKOTPCHSA-N 0 0 409.486 2.012 40 0 biogenic,in-vitro HEABRN Cn1c2nc(Sc3nc4ccccc4[nH]3)n(Cc3ccccc3)c2c(=O)[nH]c1=O ZINC000000820160 291211022 /nfs/dbraw/zinc/21/10/22/291211022.db2.gz LGGOMPYVCZGKII-UHFFFAOYSA-N 0 0 404.455 2.499 40 0 HEABRN O=C1N(Cc2ccc(F)cc2)C[C@H]2CN(S(=O)(=O)Cc3ccccc3)CCN12 ZINC000077266253 291213251 /nfs/dbraw/zinc/21/32/51/291213251.db2.gz VEOGIKQVLVSYSD-IBGZPJMESA-N 0 0 403.479 2.278 40 0 biogenic,in-vitro HEABRN O=c1ccc(-c2cncnc2)c2n1C[C@H]1C[C@@H]2CN(S(=O)(=O)c2ccccc2)C1 ZINC000005440857 291213918 /nfs/dbraw/zinc/21/39/18/291213918.db2.gz GPQNVDPLDYTZQT-JKSUJKDBSA-N 0 0 408.483 2.113 40 0 biogenic,in-vitro HEABRN Cc1nc([C@@H]2CCCN(C(=O)CO)C2)nc2c1CCC(=O)N2CC1CCCCC1 ZINC000019741582 132469884 /nfs/dbraw/zinc/46/98/84/132469884.db2.gz YBUDXJKSHIAEPB-QGZVFWFLSA-N 0 0 400.523 2.343 40 0 HEABRN Cc1ccc(NC(=O)C[S@@](=O)CC(=O)N2CCN(c3ccccc3)CC2)cc1C ZINC000035311262 132801148 /nfs/dbraw/zinc/80/11/48/132801148.db2.gz OJXZRKUOIHQTEU-LJAQVGFWSA-N 0 0 413.543 2.339 40 0 HEABRN CCOc1ccc(N2C(=O)C[C@@H](N3CCC(CCN4CCCC4=O)CC3)C2=O)cc1 ZINC000020176527 521036055 /nfs/dbraw/zinc/03/60/55/521036055.db2.gz RRBYGOCRFKQMCA-HXUWFJFHSA-N 0 0 413.518 2.442 40 0 HEABRN CCOc1cccc(CNC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)c1 ZINC000044919880 521356070 /nfs/dbraw/zinc/35/60/70/521356070.db2.gz FKHHMGHPTFTNDZ-IBGZPJMESA-N 0 0 404.488 2.237 40 0 HEABRN CCOC(=O)c1ccc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3ccccc3O2)c(C)c1 ZINC000020107584 521513346 /nfs/dbraw/zinc/51/33/46/521513346.db2.gz NREATXCDLBXFDA-GOSISDBHSA-N 0 0 418.471 2.337 40 0 HEABRN CCOC(=O)c1cccc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)c1 ZINC000044911538 521542934 /nfs/dbraw/zinc/54/29/34/521542934.db2.gz TXWKYNUBUCWNLX-SFHVURJKSA-N 0 0 418.471 2.337 40 0 HEABRN COc1cc(CNC(=O)c2ccc(C)c(NS(C)(=O)=O)c2)cc(OC)c1OC ZINC000044332398 522433414 /nfs/dbraw/zinc/43/34/14/522433414.db2.gz PSAWLMMKWNEVJK-UHFFFAOYSA-N 0 0 408.476 2.322 40 0 HEABRN COC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(C)ccc1OC ZINC000020007392 522619207 /nfs/dbraw/zinc/61/92/07/522619207.db2.gz AHMNVLPPJIYQQI-FUHWJXTLSA-N 0 0 420.531 2.044 40 0 HEABRN COc1ccc(-c2c(C)nn3c2nnc2c3ccn(-c3nc(SC)n[nH]3)c2=O)cc1 ZINC000040372803 523078725 /nfs/dbraw/zinc/07/87/25/523078725.db2.gz FBTPURKPIDMXTP-UHFFFAOYSA-N 0 0 420.458 2.252 40 0 HEABRN COCc1nn2c(nnc(C(=O)N3CCN(C)CC3)c2C)c1-c1cccc(Cl)c1 ZINC000040385228 523248226 /nfs/dbraw/zinc/24/82/26/523248226.db2.gz PJUQPKGVPDKCRA-UHFFFAOYSA-N 0 0 414.897 2.287 40 0 HEABRN COCCCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(C)ccc1OC ZINC000020006766 523358844 /nfs/dbraw/zinc/35/88/44/523358844.db2.gz ZPYNUGLKTIBDEF-SFHVURJKSA-N 0 0 420.531 2.046 40 0 HEABRN COc1ccc(CCCNC(=O)[C@@H]2CCN(S(C)(=O)=O)c3ccccc3O2)cc1 ZINC000044907164 523936363 /nfs/dbraw/zinc/93/63/63/523936363.db2.gz PTGPCNRVSQPNMK-FQEVSTJZSA-N 0 0 418.515 2.361 40 0 HEABRN CCc1ccc(NC(=O)Cn2cccc3c(=O)n(Cc4ccncc4)c(=O)nc2-3)cc1 ZINC000032615487 523977593 /nfs/dbraw/zinc/97/75/93/523977593.db2.gz LFKREUBTVCMSLS-UHFFFAOYSA-N 0 0 415.453 2.154 40 0 HEABRN COC(=O)[C@H]1C[C@@H]2CCCC[C@@H]2N1CC(=O)N1CCN(c2ccccc2F)CC1 ZINC000032916329 523987382 /nfs/dbraw/zinc/98/73/82/523987382.db2.gz KAURHAOEXALGTQ-XKGZKEIXSA-N 0 0 403.498 2.280 40 0 HEABRN COc1ccccc1CCCNC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(C)ccc2O1 ZINC000044906737 524402381 /nfs/dbraw/zinc/40/23/81/524402381.db2.gz IZPCGPYUIZSUHG-FQEVSTJZSA-N 0 0 418.515 2.280 40 0 HEABRN COc1ccccc1CN(C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C ZINC000020039971 524428891 /nfs/dbraw/zinc/42/88/91/524428891.db2.gz GNUZYXRXUCLYOJ-UHFFFAOYSA-N 0 0 409.483 2.106 40 0 HEABRN C[C@H]1Cc2ccccc2N1C(=O)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 ZINC000044901002 524990617 /nfs/dbraw/zinc/99/06/17/524990617.db2.gz IWLOQQHQDCILTM-INIZCTEOSA-N 0 0 400.500 2.440 40 0 HEABRN Cc1ccccc1OC[C@@H](C)NC(=O)[C@H]1CN(S(C)(=O)=O)c2ccccc2O1 ZINC000044852686 525304172 /nfs/dbraw/zinc/30/41/72/525304172.db2.gz WYCNIJVQBWQKEN-DNVCBOLYSA-N 0 0 404.488 2.106 40 0 HEABRN Cc1ccc(OC[C@@H](C)NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)cc1 ZINC000044852997 525428713 /nfs/dbraw/zinc/42/87/13/525428713.db2.gz NHVLVKMQQYGWDC-UZLBHIALSA-N 0 0 418.515 2.414 40 0 HEABRN Cc1ccc2c(c1)C(=O)C[C@]1(CCC(=O)N([C@@H](C)C(=O)N3CCC(O)CC3)CC1)O2 ZINC000072328079 526137136 /nfs/dbraw/zinc/13/71/36/526137136.db2.gz IWWHPUDEEASAAR-QMHKHESXSA-N 0 0 414.502 2.083 40 0 HEABRN Nc1nc(C2CCN(C(=O)[C@H]3CCCO3)CC2)ccc1C(=O)NCc1ccccc1 ZINC000019766290 527548413 /nfs/dbraw/zinc/54/84/13/527548413.db2.gz XRTGUDPWVWBUDH-HXUWFJFHSA-N 0 0 408.502 2.479 40 0 HEABRN COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3)CC2)c1 ZINC000000811788 557087800 /nfs/dbraw/zinc/08/78/00/557087800.db2.gz CNBICDBLEIWBIO-UHFFFAOYSA-N 0 0 418.515 2.421 40 0 HEABRN COc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@H]2CCCN21 ZINC000034869617 557478640 /nfs/dbraw/zinc/47/86/40/557478640.db2.gz OASZSDRWHDSHDS-ZQAYVECASA-N 0 0 421.428 2.266 40 0 HEABRN COc1ccc(C)cc1S(=O)(=O)N[C@H](C)C(=O)Nc1cccc(NC(C)=O)c1 ZINC000408582350 557486272 /nfs/dbraw/zinc/48/62/72/557486272.db2.gz CNDZLMZXCAZVCY-CYBMUJFWSA-N 0 0 405.476 2.268 40 0 HEABRN CCOC(=O)Nc1cc(S(=O)(=O)N2CCC(C(=O)OCC)CC2)ccc1OC ZINC000408586586 557492842 /nfs/dbraw/zinc/49/28/42/557492842.db2.gz PBTQAHFINPYWGY-UHFFFAOYSA-N 0 0 414.480 2.227 40 0 HEABRN CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(C(=O)OC)cc2)cc1 ZINC000408589822 557499276 /nfs/dbraw/zinc/49/92/76/557499276.db2.gz FRZFBQKOSURLOH-ZDUSSCGKSA-N 0 0 406.460 2.177 40 0 HEABRN CCOC(=O)C1CCN(S(=O)(=O)c2ccc(NC(=O)NCC(C)C)cc2)CC1 ZINC000408592960 557506596 /nfs/dbraw/zinc/50/65/96/557506596.db2.gz LDVLPALQCSRVER-UHFFFAOYSA-N 0 0 411.524 2.428 40 0 HEABRN Cc1cc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)NCCCn3ccnc3)C2)c(C)c1 ZINC000408596987 557516460 /nfs/dbraw/zinc/51/64/60/557516460.db2.gz VMKHEFBYRNNNFS-IBGZPJMESA-N 0 0 418.563 2.416 40 0 HEABRN COc1ccc(C)cc1S(=O)(=O)N[C@@H](C)C(=O)N1CCN(c2ccccc2)CC1 ZINC000408596934 557516523 /nfs/dbraw/zinc/51/65/23/557516523.db2.gz VEOBTJIPKIRMBW-KRWDZBQOSA-N 0 0 417.531 2.019 40 0 HEABRN COC[C@@H](C)NC(=O)COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl ZINC000408597462 557516937 /nfs/dbraw/zinc/51/69/37/557516937.db2.gz WNJOPXVVMLDMDM-CYBMUJFWSA-N 0 0 418.943 2.481 40 0 HEABRN Cc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C)C(=O)NC(C)(C)C ZINC000004191581 557527173 /nfs/dbraw/zinc/52/71/73/557527173.db2.gz VYLJYJHLSAPJNJ-NSHDSACASA-N 0 0 403.508 2.083 40 0 HEABRN COC[C@H](C)NC(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O ZINC000408613325 557531501 /nfs/dbraw/zinc/53/15/01/557531501.db2.gz WHGCCGRSJIQUHB-INIZCTEOSA-N 0 0 406.504 2.183 40 0 HEABRN CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCc2ccc(OC)cc2)cc1C ZINC000408616588 557542590 /nfs/dbraw/zinc/54/25/90/557542590.db2.gz AHRKIHDMIBMGES-OAHLLOKOSA-N 0 0 406.504 2.386 40 0 HEABRN Cc1cccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2C)c1 ZINC000408616891 557543750 /nfs/dbraw/zinc/54/37/50/557543750.db2.gz BLBLBLQJZZXHTN-UHFFFAOYSA-N 0 0 404.488 2.342 40 0 HEABRN CCc1cccc(O[C@@H]2O[C@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@@H](O)[C@H]2NC(C)=O)c1 ZINC000004539527 557564892 /nfs/dbraw/zinc/56/48/92/557564892.db2.gz AOXLQHNMFWGYAA-WKOLOUIMSA-N 0 0 413.470 2.333 40 0 HEABRN CC(C)NC(=O)CN(Cc1ccc(F)cc1)C(=O)CCC(=O)Nc1ccccn1 ZINC000004848207 557605965 /nfs/dbraw/zinc/60/59/65/557605965.db2.gz NVVJXRPKCROESY-UHFFFAOYSA-N 0 0 400.454 2.493 40 0 HEABRN COCCCNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C ZINC000408675321 557680819 /nfs/dbraw/zinc/68/08/19/557680819.db2.gz HMPDHPYGRUDVTI-UHFFFAOYSA-N 0 0 410.467 2.466 40 0 HEABRN CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nc2c1c(=O)n(C)c(=O)n2C ZINC000035312962 557688644 /nfs/dbraw/zinc/68/86/44/557688644.db2.gz SCBRPZBPTIMZED-UHFFFAOYSA-N 0 0 421.910 2.146 40 0 HEABRN Cc1ccccc1NC(=O)[C@H]1[C@H]2C=C[C@]3(O2)[C@@H]1C(=O)N(C1CC1)[C@@H]3C(=O)NC(C)(C)C ZINC000035314718 557690182 /nfs/dbraw/zinc/69/01/82/557690182.db2.gz LZADWEVCNDFKDJ-LBCMIMDZSA-N 0 0 423.513 2.161 40 0 HEABRN COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(OC)c(OC)c2)cc1C ZINC000006233220 557695190 /nfs/dbraw/zinc/69/51/90/557695190.db2.gz MSMIUHRAIKFINU-UHFFFAOYSA-N 0 0 408.476 2.280 40 0 HEABRN O=C(Cn1c(=O)sc2c1SC[C@H]1COc3ccccc3[C@H]21)N1CCOCC1 ZINC000006606377 557710095 /nfs/dbraw/zinc/71/00/95/557710095.db2.gz MIGVWRFAGYLWKE-MLGOLLRUSA-N 0 0 404.513 2.015 40 0 HEABRN COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCCCn1ccnc1 ZINC000408701598 557724438 /nfs/dbraw/zinc/72/44/38/557724438.db2.gz AUGQWACURMZBKO-UHFFFAOYSA-N 0 0 420.535 2.132 40 0 HEABRN COc1ccc(CNC(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1OC ZINC000007136763 557735766 /nfs/dbraw/zinc/73/57/66/557735766.db2.gz GJWKHKKAZQUFAG-UHFFFAOYSA-N 0 0 412.895 2.440 40 0 HEABRN CCOC(=O)N1CCN(C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)CC1 ZINC000010112728 557855614 /nfs/dbraw/zinc/85/56/14/557855614.db2.gz ZSHOAOWFKJKUTF-UHFFFAOYSA-N 0 0 417.487 2.402 40 0 HEABRN Cc1ccc(C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1NS(C)(=O)=O ZINC000010112896 557855655 /nfs/dbraw/zinc/85/56/55/557855655.db2.gz FZWGDQSVUMVJCI-UHFFFAOYSA-N 0 0 417.487 2.091 40 0 HEABRN C/C=C/CN1N=C(C)[C@@H](C)n2c3c(nc21)n(C)c(=O)n(Cc1ccccc1F)c3=O ZINC000010364063 557861588 /nfs/dbraw/zinc/86/15/88/557861588.db2.gz PCXIDPPVEVPSMJ-VBROQKIQSA-N 0 0 410.453 2.417 40 0 HEABRN COc1ccc(N([C@@H](C)C(=O)NCCCOC(C)C)S(C)(=O)=O)cc1Cl ZINC000010357043 557861663 /nfs/dbraw/zinc/86/16/63/557861663.db2.gz LUWXHXZSHWQQBI-ZDUSSCGKSA-N 0 0 406.932 2.434 40 0 HEABRN COCC(=O)N1CCC[C@@H]1c1nc2c(c(C)n1)CC(=O)N2Cc1ccccc1OC ZINC000019739834 558260927 /nfs/dbraw/zinc/26/09/27/558260927.db2.gz PKNJINQUUQDWQQ-QGZVFWFLSA-N 0 0 410.474 2.193 40 0 HEABRN COc1ccc(O[C@@H](C)C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 ZINC000011606067 558264373 /nfs/dbraw/zinc/26/43/73/558264373.db2.gz RDNAMDFJGRJFIE-KRWDZBQOSA-N 0 0 418.515 2.304 40 0 HEABRN CN1CCN(C(=O)Cn2cccc(C(=O)NC3CCCC3)c2=O)[C@H](c2ccccc2)C1 ZINC000019746288 558266298 /nfs/dbraw/zinc/26/62/98/558266298.db2.gz ZYFYDMZTWPEAFN-NRFANRHFSA-N 0 0 422.529 2.036 40 0 HEABRN C[C@@H](NC(=O)c1ccc(=O)n(CC(=O)N2CCCCC2)c1)c1nc2ccccc2[nH]1 ZINC000019749227 558268437 /nfs/dbraw/zinc/26/84/37/558268437.db2.gz GSTAXPRNIQSAHA-OAHLLOKOSA-N 0 0 407.474 2.228 40 0 HEABRN CCS(=O)(=O)N1CCC(Cc2nn(C)cc2C(=O)Nc2ccc(OC)cc2)CC1 ZINC000019758530 558274953 /nfs/dbraw/zinc/27/49/53/558274953.db2.gz KFIISIMYIBXCSE-UHFFFAOYSA-N 0 0 420.535 2.285 40 0 HEABRN COC(C)(C)C(=O)N1CC[C@H](c2cc(C(=O)N3CCOCC3)c3ccccc3n2)C1 ZINC000019761086 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ZINC000009290413 560757811 /nfs/dbraw/zinc/75/78/11/560757811.db2.gz SGHRCKGWYOIUSO-UHFFFAOYSA-N 0 0 406.465 2.406 40 0 HEABRN Cc1cc(=O)n2c(n1)NC(N1CCN(c3ccccn3)CC1)=N[C@H]2c1ccccc1 ZINC000009289463 560757840 /nfs/dbraw/zinc/75/78/40/560757840.db2.gz VBCWQBHZCLTNRW-HXUWFJFHSA-N 0 0 401.474 2.097 40 0 HEABRN CCOc1ccccc1NC(=O)C[C@@H]1C(=O)NCCN1C(=O)c1ccc(OC)cc1 ZINC000009926557 560760596 /nfs/dbraw/zinc/76/05/96/560760596.db2.gz WDNWYJAAGJUWNN-GOSISDBHSA-N 0 0 411.458 2.063 40 0 HEABRN Cc1cccc(N(CC(=O)NCc2ccccc2)C(=O)c2snc(C(N)=O)c2N)c1 ZINC000012472581 560780925 /nfs/dbraw/zinc/78/09/25/560780925.db2.gz GJYKDIVYNFOECF-UHFFFAOYSA-N 0 0 423.498 2.096 40 0 HEABRN COC(=O)[C@H]1c2sc(=O)[nH]c2Sc2c(O)n(-c3ccc(Cl)cc3)c(O)c21 ZINC000012580362 560782906 /nfs/dbraw/zinc/78/29/06/560782906.db2.gz NENBHCDKYAJCPI-KKZNHRDASA-N 0 0 410.860 2.010 40 0 HEABRN COc1ccccc1CNC(=O)[C@@H]1[C@@H]2C=C[C@@]3(CN(CCc4ccccc4)C(=O)[C@@H]13)O2 ZINC000012893561 560788852 /nfs/dbraw/zinc/78/88/52/560788852.db2.gz CRYARQYKKUZZFF-OUMCCJGNSA-N 0 0 418.493 2.336 40 0 biogenic HEABRN CCN(c1ccc(OCC(=O)N2CCOCC2)cc1)S(=O)(=O)c1ccccc1 ZINC000013585012 560815152 /nfs/dbraw/zinc/81/51/52/560815152.db2.gz WSOCHOHQLXKYMV-UHFFFAOYSA-N 0 0 404.488 2.139 40 0 HEABRN Cc1cc(S(=O)(=O)NCc2cccnc2)c(C)n1S(=O)(=O)c1ccccc1 ZINC000013585884 560817205 /nfs/dbraw/zinc/81/72/05/560817205.db2.gz XCAPGAOHVODCNL-UHFFFAOYSA-N 0 0 405.501 2.215 40 0 HEABRN CCOC(=O)[C@@H]1C(=O)N(CC(=O)OC)c2nc3ccccc3n2[C@@H]1c1ccccc1 ZINC000014162848 560839385 /nfs/dbraw/zinc/83/93/85/560839385.db2.gz YKWHEVWFFMIDMI-RBUKOAKNSA-N 0 0 407.426 2.325 40 0 HEABRN COC(=O)c1cc(NS(=O)(=O)c2ccc(OC)c(OC)c2)cc(C(=O)OC)c1 ZINC000014256916 560840376 /nfs/dbraw/zinc/84/03/76/560840376.db2.gz MTCNVEOKJSQEJE-UHFFFAOYSA-N 0 0 409.416 2.078 40 0 HEABRN CC(=O)OC[C@@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C ZINC000118928554 560870479 /nfs/dbraw/zinc/87/04/79/560870479.db2.gz JFWNIXUMAYPUCO-RFRGCVBUSA-N 0 0 410.551 2.016 40 0 HEABRN O=C(NCCN1CCOCC1)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1 ZINC000019342460 560872815 /nfs/dbraw/zinc/87/28/15/560872815.db2.gz MPJRMNDWDIVKFC-UHFFFAOYSA-N 0 0 409.368 2.070 40 0 HEABRN CCC(C)(C)n1nnnc1[C@H](c1cc(OC)c(OC)c(OC)c1)N1CCN(C)CC1 ZINC000019499525 560873416 /nfs/dbraw/zinc/87/34/16/560873416.db2.gz BLTLGAOIOLKQAW-SFHVURJKSA-N 0 0 418.542 2.181 40 0 HEABRN CCCC[C@]1(C(=O)OCC)N[C@@H](c2ccccc2OC)[C@H]2C(=O)N(CC)C(=O)[C@@H]21 ZINC000019502201 560873869 /nfs/dbraw/zinc/87/38/69/560873869.db2.gz QNVKQTDEHSVIKW-SUWCGCSTSA-N 0 0 402.491 2.453 40 0 HEABRN COc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCN(C)CC2)c(OC)c1 ZINC000019589896 560874250 /nfs/dbraw/zinc/87/42/50/560874250.db2.gz IORHWEGBCKFXQF-NRFANRHFSA-N 0 0 408.506 2.075 40 0 HEABRN COc1ccc(CCn2nnnc2[C@H](c2ccccc2)N2CCN(C)CC2)cc1OC ZINC000019589913 560874260 /nfs/dbraw/zinc/87/42/60/560874260.db2.gz ASIJYKBJSRSCNX-QFIPXVFZSA-N 0 0 422.533 2.270 40 0 HEABRN COc1ccc(CCn2nnnc2[C@@H](c2ccccc2)N2CCN(C)CC2)cc1OC ZINC000019589914 560874264 /nfs/dbraw/zinc/87/42/64/560874264.db2.gz ASIJYKBJSRSCNX-JOCHJYFZSA-N 0 0 422.533 2.270 40 0 HEABRN COCCn1nnnc1[C@H](c1ccc(OC)cc1)N1CCN(c2ccccc2)CC1 ZINC000019593986 560875116 /nfs/dbraw/zinc/87/51/16/560875116.db2.gz QNCFOGJGSDEFNJ-NRFANRHFSA-N 0 0 408.506 2.240 40 0 HEABRN COc1ccc(N(CC(=O)NCCSc2ccccc2)S(C)(=O)=O)c(OC)c1 ZINC000020237054 560883049 /nfs/dbraw/zinc/88/30/49/560883049.db2.gz CVZAEFAUPJWTRJ-UHFFFAOYSA-N 0 0 424.544 2.378 40 0 HEABRN COc1ccc(Cl)cc1S(=O)(=O)NCc1ccc(S(=O)(=O)N(C)C)cc1 ZINC000020768676 568458294 /nfs/dbraw/zinc/45/82/94/568458294.db2.gz UMYGUCXYZXRTHQ-UHFFFAOYSA-N 0 0 418.924 2.077 40 0 HEABRN COc1cc(CNn2c(-c3ccncc3)n[nH]c2=S)cc(Cl)c1OCC(N)=O ZINC000022111036 568475483 /nfs/dbraw/zinc/47/54/83/568475483.db2.gz LABYBKFDPCSAKL-UHFFFAOYSA-N 0 0 420.882 2.272 40 0 HEABRN O=C(Nc1ccccc1)N1C[C@@H]2COCCN2C2(CN(C(=O)c3ccccc3)C2)C1 ZINC000604381974 568489405 /nfs/dbraw/zinc/48/94/05/568489405.db2.gz XIBQNYAQAVTDMR-HXUWFJFHSA-N 0 0 406.486 2.130 40 0 biogenic,in-vitro HEABRN Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)NCCCN(C)c1ccccc1)O2 ZINC000219401357 568491296 /nfs/dbraw/zinc/49/12/96/568491296.db2.gz AQKMFCXRDMTUHM-FQEVSTJZSA-N 0 0 417.531 2.165 40 0 HEABRN CCOc1ccccc1CNC(=O)CCCN1C(=O)c2ccccc2S1(=O)=O ZINC000219444712 568492587 /nfs/dbraw/zinc/49/25/87/568492587.db2.gz WJPCSHOBAXRTDQ-UHFFFAOYSA-N 0 0 402.472 2.326 40 0 HEABRN CCOc1cc(CN2CCc3nc(-c4cccnc4)[nH]c(=O)c3C2)ccc1OCCO ZINC000057742425 568495581 /nfs/dbraw/zinc/49/55/81/568495581.db2.gz FLZQEPWRFLOKDD-UHFFFAOYSA-N 0 0 422.485 2.160 40 0 HEABRN CN(CCCC(=O)NCc1nc(-c2ccccc2)no1)S(=O)(=O)c1ccccc1 ZINC000219728583 568497894 /nfs/dbraw/zinc/49/78/94/568497894.db2.gz PXBPOAPNXVZZSO-UHFFFAOYSA-N 0 0 414.487 2.454 40 0 HEABRN COC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(F)cc2F)S(C)(=O)=O)c1 ZINC000220084483 568502147 /nfs/dbraw/zinc/50/21/47/568502147.db2.gz PWOLNMQENVFMTQ-UHFFFAOYSA-N 0 0 412.414 2.465 40 0 HEABRN CS(=O)(=O)N(CC(=O)NCCSCc1ccco1)c1ccc(F)cc1F ZINC000220084583 568502202 /nfs/dbraw/zinc/50/22/02/568502202.db2.gz MEGSJSLXXVISGW-UHFFFAOYSA-N 0 0 404.460 2.373 40 0 HEABRN COc1ccc(C)cc1N([C@@H](C)C(=O)NCc1ccc2c(c1)OCO2)S(C)(=O)=O ZINC000220338282 568504795 /nfs/dbraw/zinc/50/47/95/568504795.db2.gz ZBKGRIMBDQPFJJ-AWEZNQCLSA-N 0 0 420.487 2.203 40 0 HEABRN C[C@@H](C(=O)NCCN(C)c1ccccc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O ZINC000220459943 568505744 /nfs/dbraw/zinc/50/57/44/568505744.db2.gz FURWMHWVXNYVCM-AWEZNQCLSA-N 0 0 411.474 2.372 40 0 HEABRN C[C@H](C(=O)NCc1nc(-c2ccccc2)no1)N(c1cccc(F)c1)S(C)(=O)=O ZINC000220490542 568506091 /nfs/dbraw/zinc/50/60/91/568506091.db2.gz ZHNJZCRKVHIYBO-CYBMUJFWSA-N 0 0 418.450 2.347 40 0 HEABRN CC[C@H](C(=O)N1CCC(C(=O)OC)CC1)N(c1cc(C)cc(C)c1)S(C)(=O)=O ZINC000220578679 568507041 /nfs/dbraw/zinc/50/70/41/568507041.db2.gz ZREJUQUDIBMDRX-GOSISDBHSA-N 0 0 410.536 2.260 40 0 HEABRN CC[C@H](C(=O)NCc1ccc2c(c1)OCO2)N(c1ccccc1F)S(C)(=O)=O ZINC000220595920 568507263 /nfs/dbraw/zinc/50/72/63/568507263.db2.gz UPEQCQSNXRKZMK-OAHLLOKOSA-N 0 0 408.451 2.415 40 0 HEABRN COc1ccc(-c2noc(CNC(=O)c3cccc(N(C)S(C)(=O)=O)c3)n2)cc1 ZINC000222424169 568515527 /nfs/dbraw/zinc/51/55/27/568515527.db2.gz ZPWPIGIGOQACEI-UHFFFAOYSA-N 0 0 416.459 2.071 40 0 HEABRN COc1cccc(-c2noc(CNC(=O)c3cccc(N(C)S(C)(=O)=O)c3)n2)c1 ZINC000222424088 568515549 /nfs/dbraw/zinc/51/55/49/568515549.db2.gz MWCYTNYTKOHDFP-UHFFFAOYSA-N 0 0 416.459 2.071 40 0 HEABRN CSc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(C(=O)N(C)C)cc2)cc1 ZINC000222540134 568517711 /nfs/dbraw/zinc/51/77/11/568517711.db2.gz IPRSNYANJBNLAL-UHFFFAOYSA-N 0 0 421.544 2.370 40 0 HEABRN CCOC(=O)C1(c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)CC)C3)cc2)CC1 ZINC000222618537 568520939 /nfs/dbraw/zinc/52/09/39/568520939.db2.gz REMNORODASFFBA-HNNXBMFYSA-N 0 0 408.520 2.282 40 0 HEABRN CCS(=O)(=O)N1CCC(C(=O)N[C@H]2CC(C)(C)Oc3cc(OC)ccc32)CC1 ZINC000222623245 568521148 /nfs/dbraw/zinc/52/11/48/568521148.db2.gz HRWOOSZPFBLSJE-KRWDZBQOSA-N 0 0 410.536 2.475 40 0 HEABRN COc1ccc(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NCCCO)cc1OC ZINC000222728987 568524914 /nfs/dbraw/zinc/52/49/14/568524914.db2.gz RRQDXJVAKHQLAC-KRWDZBQOSA-N 0 0 414.502 2.162 40 0 HEABRN COCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)Cc1ccc(OC)c(OC)c1 ZINC000222729123 568524948 /nfs/dbraw/zinc/52/49/48/568524948.db2.gz RIHKBGSZFLUCRO-QGZVFWFLSA-N 0 0 414.502 2.426 40 0 HEABRN C[C@@H](NC(=O)[C@@H](c1ccccc1)N(C)S(C)(=O)=O)c1ccc2c(c1)OCCO2 ZINC000222739810 568525118 /nfs/dbraw/zinc/52/51/18/568525118.db2.gz SMALMCOTNNYYQK-AUUYWEPGSA-N 0 0 404.488 2.268 40 0 HEABRN COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3sncc3c2)cc1 ZINC000222742393 568525208 /nfs/dbraw/zinc/52/52/08/568525208.db2.gz XDBCRGRTSZOIKZ-UHFFFAOYSA-N 0 0 421.500 2.239 40 0 HEABRN COc1ccc(CCCNC(=O)[C@H](c2ccccc2)N(C)S(C)(=O)=O)cc1OC ZINC000222824096 568527457 /nfs/dbraw/zinc/52/74/57/568527457.db2.gz DIDYUZJPIGSAIO-FQEVSTJZSA-N 0 0 420.531 2.385 40 0 HEABRN CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O ZINC000222934011 568531506 /nfs/dbraw/zinc/53/15/06/568531506.db2.gz NYIPEPBBIDVKLH-LJQANCHMSA-N 0 0 417.531 2.006 40 0 HEABRN COc1ccccc1OC[C@H](C)NC(=O)COc1ccc(N(C)S(C)(=O)=O)cc1 ZINC000223039517 568535262 /nfs/dbraw/zinc/53/52/62/568535262.db2.gz XCGCFIHTUPBSEZ-HNNXBMFYSA-N 0 0 422.503 2.054 40 0 HEABRN CC(C)C(=O)Nc1nnc(S(=O)(=O)N(C)Cc2nc(-c3ccccc3)no2)s1 ZINC000223069379 568536392 /nfs/dbraw/zinc/53/63/92/568536392.db2.gz DKTNWAPALDIOIX-UHFFFAOYSA-N 0 0 422.492 2.003 40 0 HEABRN COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)Nc1ccc2c(c1)OCCO2 ZINC000223234452 568541833 /nfs/dbraw/zinc/54/18/33/568541833.db2.gz MTUTXVWFPPODKX-UHFFFAOYSA-N 0 0 420.487 2.288 40 0 HEABRN COc1ccc(CCNS(=O)(=O)c2cc3oc(=O)[nH]c3cc2Cl)cc1OC ZINC000223323761 568545274 /nfs/dbraw/zinc/54/52/74/568545274.db2.gz JHCDPFVQKXJMHP-UHFFFAOYSA-N 0 0 412.851 2.313 40 0 HEABRN COCc1cccc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)c1 ZINC000223660432 568555309 /nfs/dbraw/zinc/55/53/09/568555309.db2.gz JTYZOUHETGEZPD-UHFFFAOYSA-N 0 0 408.476 2.255 40 0 HEABRN COc1ccc(Cl)cc1N(CC(=O)NCCOc1ccccc1)S(C)(=O)=O 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CCNC(=S)N(CCCN1CCOCC1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000019822757 560875858 /nfs/dbraw/zinc/87/58/58/560875858.db2.gz CNXPNRJYNZZIQK-UHFFFAOYSA-N 0 0 402.564 2.255 40 0 HEABRN COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N2CCN(C)CC2)cc1OC ZINC000019927789 560877019 /nfs/dbraw/zinc/87/70/19/560877019.db2.gz GVTBPEKEVYXBAL-VKAVYKQESA-N 0 0 415.515 2.310 40 0 HEABRN CCOC(=O)N1CCN(C[C@H]2C(=O)O[C@@H]3CC4=CCC[C@H](C)[C@@]4(C)[C@H](O)[C@@H]32)CC1 ZINC000020411984 560883905 /nfs/dbraw/zinc/88/39/05/560883905.db2.gz PGYFRFCVPWSCKX-FPWHFSNCSA-N 0 0 406.523 2.046 40 0 HEABRN CCOC(=O)c1ccc(NC(=O)[C@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)cc1 ZINC000004303786 560895483 /nfs/dbraw/zinc/89/54/83/560895483.db2.gz NMMJQMRQMYERHR-TVEAVKIZSA-N 0 0 421.446 2.198 40 0 HEABRN COc1ccccc1CN(C)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O ZINC000216258473 568463810 /nfs/dbraw/zinc/46/38/10/568463810.db2.gz AZOCCHALZQEJRZ-UHFFFAOYSA-N 0 0 422.503 2.137 40 0 HEABRN NC(=O)C1CCN(C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)CC1 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ZINC000019234193 560872106 /nfs/dbraw/zinc/87/21/06/560872106.db2.gz VBCGATBAKORJQS-LJQANCHMSA-N 0 0 409.538 2.223 40 0 HEABRN COCCn1nnnc1[C@@H](c1ccc(OC)cc1OC)N1CCc2ccccc2C1 ZINC000020121006 560880764 /nfs/dbraw/zinc/88/07/64/560880764.db2.gz UOKURPAKNIWCJN-OAQYLSRUSA-N 0 0 409.490 2.484 40 0 HEABRN COCCn1nnnc1[C@@H](c1cc(OC)ccc1OC)N1CCc2ccccc2C1 ZINC000020121013 560880775 /nfs/dbraw/zinc/88/07/75/560880775.db2.gz UIPFKQUQAVBFDP-OAQYLSRUSA-N 0 0 409.490 2.484 40 0 HEABRN CCOc1ccccc1N(CC(=O)NCCSc1ccccn1)S(C)(=O)=O ZINC000020237027 560882956 /nfs/dbraw/zinc/88/29/56/560882956.db2.gz LGTCXNCLCKSXBD-UHFFFAOYSA-N 0 0 409.533 2.155 40 0 HEABRN COc1cc(OC)c(OC)cc1CN1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000020228046 560885676 /nfs/dbraw/zinc/88/56/76/560885676.db2.gz YXAKCWVKSMOCMF-UHFFFAOYSA-N 0 0 420.531 2.360 40 0 HEABRN COc1ccc(OC)c(NC(=O)[C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@@H]32)c1 ZINC000004129268 560893126 /nfs/dbraw/zinc/89/31/26/560893126.db2.gz HOQIPUDMWKGZOK-UJHHCITNSA-N 0 0 409.435 2.039 40 0 HEABRN Cc1nnc(C)n1N1CN=C2N[C@@H]([C@H]3CC=CCC3)n3c4ccccc4nc3N2C1 ZINC000020556156 568456024 /nfs/dbraw/zinc/45/60/24/568456024.db2.gz HKWAVFZWXZLTSN-QFBILLFUSA-N 0 0 403.494 2.432 40 0 HEABRN CN1CCN(S(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(F)cc2)CC1 ZINC000020766924 568459107 /nfs/dbraw/zinc/45/91/07/568459107.db2.gz MEWQLVBQCYIGBC-UHFFFAOYSA-N 0 0 417.506 2.355 40 0 HEABRN COc1ccc(OC[C@@H](C)NC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000219010504 568485918 /nfs/dbraw/zinc/48/59/18/568485918.db2.gz BXHMXBTWKMQPST-MRXNPFEDSA-N 0 0 406.504 2.208 40 0 HEABRN CC[C@H](C(=O)N1CCC(C(=O)OC)CC1)N(c1ccc(C)c(C)c1)S(C)(=O)=O ZINC000219122800 568487092 /nfs/dbraw/zinc/48/70/92/568487092.db2.gz XRWUGWJLGXUBMF-GOSISDBHSA-N 0 0 410.536 2.260 40 0 HEABRN CCOc1cccc(N(CC(=O)NCCCN(C)c2ccccc2)S(C)(=O)=O)c1 ZINC000219144836 568487180 /nfs/dbraw/zinc/48/71/80/568487180.db2.gz YVTHEKKLDAYKPP-UHFFFAOYSA-N 0 0 419.547 2.494 40 0 HEABRN O=C(CCCN1C(=O)c2ccccc2S1(=O)=O)NCCSCc1ccco1 ZINC000219434542 568492092 /nfs/dbraw/zinc/49/20/92/568492092.db2.gz JRNJELJATSDYAC-UHFFFAOYSA-N 0 0 408.501 2.254 40 0 HEABRN CSc1cccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(C)(=O)=O)c1 ZINC000220067023 568501985 /nfs/dbraw/zinc/50/19/85/568501985.db2.gz PVGCVDBDNYSTLA-UHFFFAOYSA-N 0 0 408.501 2.220 40 0 HEABRN COC(=O)c1ccc(NC(=O)[C@H](C)N(c2cccc(OC)c2)S(C)(=O)=O)cc1 ZINC000220159815 568502836 /nfs/dbraw/zinc/50/28/36/568502836.db2.gz UXCUMCYCJVSMTA-ZDUSSCGKSA-N 0 0 406.460 2.275 40 0 HEABRN C[C@@H](C(=O)N1CCN(Cc2ccccc2)CC1)N(c1ccccc1F)S(C)(=O)=O ZINC000220301204 568504526 /nfs/dbraw/zinc/50/45/26/568504526.db2.gz GFUNFBGTICAMKQ-KRWDZBQOSA-N 0 0 419.522 2.325 40 0 HEABRN COc1ccc(CCNC(=O)[C@H](C)N(c2cccc(F)c2)S(C)(=O)=O)cc1OC ZINC000220469586 568505937 /nfs/dbraw/zinc/50/59/37/568505937.db2.gz QXDZYCKNECNGNF-AWEZNQCLSA-N 0 0 424.494 2.356 40 0 HEABRN C[C@@H](C(=O)NCc1nc(-c2ccccc2)no1)N(c1cccc(F)c1)S(C)(=O)=O ZINC000220490475 568506087 /nfs/dbraw/zinc/50/60/87/568506087.db2.gz ZHNJZCRKVHIYBO-ZDUSSCGKSA-N 0 0 418.450 2.347 40 0 HEABRN COc1ccc(CNC(=O)c2cccc(N(C)S(C)(=O)=O)c2C)c(OC)c1OC ZINC000222436891 568515769 /nfs/dbraw/zinc/51/57/69/568515769.db2.gz CGWGQNMTKBWANB-UHFFFAOYSA-N 0 0 422.503 2.347 40 0 HEABRN CC(C)c1nc(Cc2ccc(NC(=O)[C@@H]3CCCN(S(C)(=O)=O)C3)cc2)no1 ZINC000222559376 568518228 /nfs/dbraw/zinc/51/82/28/568518228.db2.gz NFILUABRRUPQPF-OAHLLOKOSA-N 0 0 406.508 2.394 40 0 HEABRN CCS(=O)(=O)N1CCC(C(=O)NCCNc2ccnc3cc(Cl)ccc32)CC1 ZINC000222612760 568520589 /nfs/dbraw/zinc/52/05/89/568520589.db2.gz BNOSDRZGPDAFIS-UHFFFAOYSA-N 0 0 424.954 2.478 40 0 HEABRN COc1ccccc1[C@@H](C)NS(=O)(=O)c1ccc(OC)c(N2C(=O)CCC2=O)c1 ZINC000222625093 568521176 /nfs/dbraw/zinc/52/11/76/568521176.db2.gz NLDASSVAIDWYCT-CYBMUJFWSA-N 0 0 418.471 2.397 40 0 HEABRN CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1nnc(SC)s1 ZINC000222644714 568522048 /nfs/dbraw/zinc/52/20/48/568522048.db2.gz KLFFHTFGIPWORE-LBPRGKRZSA-N 0 0 416.550 2.452 40 0 HEABRN CS(=O)(=O)N(CCCC(=O)NCc1ccc2c(c1)OCO2)c1ccccc1F ZINC000222655783 568522481 /nfs/dbraw/zinc/52/24/81/568522481.db2.gz RPNITDYLUZPXRA-UHFFFAOYSA-N 0 0 408.451 2.417 40 0 HEABRN C[C@@H](NC(=O)CN(c1ccccc1F)S(C)(=O)=O)c1ccc2c(c1)OCCO2 ZINC000222668455 568523021 /nfs/dbraw/zinc/52/30/21/568523021.db2.gz UXQZSLPDIFSCRM-CYBMUJFWSA-N 0 0 408.451 2.240 40 0 HEABRN Cc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)N1CCOc2ccccc21 ZINC000222769980 568526030 /nfs/dbraw/zinc/52/60/30/568526030.db2.gz HYANKBQDSIQOLH-UHFFFAOYSA-N 0 0 404.488 2.486 40 0 HEABRN CNC(=O)c1cc(S(=O)(=O)NCC2(c3ccccc3)CCOCC2)ccc1OC ZINC000222810544 568527030 /nfs/dbraw/zinc/52/70/30/568527030.db2.gz ADCBVRXNPIOQSQ-UHFFFAOYSA-N 0 0 418.515 2.082 40 0 HEABRN COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c(C)c1C ZINC000222914724 568530520 /nfs/dbraw/zinc/53/05/20/568530520.db2.gz ZITBWEQWXRVYTC-UHFFFAOYSA-N 0 0 424.544 2.007 40 0 HEABRN CCOc1ccccc1CNC(=O)CN(C)S(=O)(=O)c1ccc(OC)c(OC)c1 ZINC000223032373 568534884 /nfs/dbraw/zinc/53/48/84/568534884.db2.gz LXSOHOWLRMSHOK-UHFFFAOYSA-N 0 0 422.503 2.039 40 0 HEABRN CC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000223049112 568535612 /nfs/dbraw/zinc/53/56/12/568535612.db2.gz TXSOMJKACZCNIB-HSZRJFAPSA-N 0 0 409.530 2.095 40 0 HEABRN C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@@H](C)COc1ccccc1 ZINC000223052799 568535658 /nfs/dbraw/zinc/53/56/58/568535658.db2.gz ZDKMJQLHYIHVJV-JKSUJKDBSA-N 0 0 406.504 2.433 40 0 HEABRN Cc1cc(S(=O)(=O)NC2CC2)ccc1OCC(=O)Nc1ccc2c(c1)OCO2 ZINC000223055558 568535904 /nfs/dbraw/zinc/53/59/04/568535904.db2.gz LQAUMCSQDAAHIK-UHFFFAOYSA-N 0 0 404.444 2.182 40 0 HEABRN COc1ccccc1CNC(=O)COc1ccc(S(=O)(=O)NC2CC2)cc1C ZINC000223057420 568535947 /nfs/dbraw/zinc/53/59/47/568535947.db2.gz GPRIIGFQZWEBRT-UHFFFAOYSA-N 0 0 404.488 2.140 40 0 HEABRN COc1ccccc1N(CC(=O)Nc1nnc(SC(C)C)s1)S(C)(=O)=O ZINC000223147675 568539475 /nfs/dbraw/zinc/53/94/75/568539475.db2.gz PGCNVHDVBNLZPF-UHFFFAOYSA-N 0 0 416.550 2.452 40 0 HEABRN O=C(NCc1ccncc1)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 ZINC000026113091 568541251 /nfs/dbraw/zinc/54/12/51/568541251.db2.gz GUYFNWOKBPFNFR-NRFANRHFSA-N 0 0 423.494 2.495 40 0 HEABRN CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OCC(=O)N(C)C)cc2)cc1 ZINC000223306370 568544780 /nfs/dbraw/zinc/54/47/80/568544780.db2.gz NHKUHMLIIQJGLX-UHFFFAOYSA-N 0 0 406.460 2.131 40 0 HEABRN COc1ccc(CCCNC(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1OC ZINC000223356781 568546370 /nfs/dbraw/zinc/54/63/70/568546370.db2.gz CPYABLUQGXLGDZ-UHFFFAOYSA-N 0 0 420.531 2.214 40 0 HEABRN COc1ccc(N(CC(=O)Nc2nnc(SC(C)C)s2)S(C)(=O)=O)cc1 ZINC000223359558 568546494 /nfs/dbraw/zinc/54/64/94/568546494.db2.gz PLDZKOIOQXHRMR-UHFFFAOYSA-N 0 0 416.550 2.452 40 0 HEABRN COc1ccc(N(CC(=O)NCCSC2CCCC2)S(C)(=O)=O)cc1OC ZINC000223593338 568552724 /nfs/dbraw/zinc/55/27/24/568552724.db2.gz JQLMZBHRKPJAPD-UHFFFAOYSA-N 0 0 416.565 2.262 40 0 HEABRN COc1ccccc1OCCNC(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O ZINC000223628438 568554013 /nfs/dbraw/zinc/55/40/13/568554013.db2.gz OBMVZRQESMXSRX-UHFFFAOYSA-N 0 0 406.504 2.273 40 0 HEABRN COC(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)c1 ZINC000223670525 568555645 /nfs/dbraw/zinc/55/56/45/568555645.db2.gz CTFMSWZLNYXXFO-UHFFFAOYSA-N 0 0 403.865 2.331 40 0 HEABRN CS(=O)(=O)N1CCC(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)CC1 ZINC000223675286 568555819 /nfs/dbraw/zinc/55/58/19/568555819.db2.gz OBLFCZRFQHSYOY-UHFFFAOYSA-N 0 0 400.913 2.469 40 0 HEABRN COc1ccc(OCCNC(=O)CN(c2cccc(C)c2C)S(C)(=O)=O)cc1 ZINC000223702140 568556738 /nfs/dbraw/zinc/55/67/38/568556738.db2.gz KTOWBAMYBMXBCJ-UHFFFAOYSA-N 0 0 406.504 2.273 40 0 HEABRN COc1cccc(OCCNC(=O)CN(c2cccc(C)c2C)S(C)(=O)=O)c1 ZINC000223702066 568556759 /nfs/dbraw/zinc/55/67/59/568556759.db2.gz MJYJJMILZPKSEN-UHFFFAOYSA-N 0 0 406.504 2.273 40 0 HEABRN COc1cc(CNS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)ccc1OC(C)C ZINC000223708157 568556944 /nfs/dbraw/zinc/55/69/44/568556944.db2.gz UFYYCGQAMUXRIF-UHFFFAOYSA-N 0 0 413.517 2.364 40 0 HEABRN Cc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc(S(C)(=O)=O)cc3)n2)cc1 ZINC000223777760 568558722 /nfs/dbraw/zinc/55/87/22/568558722.db2.gz QCZPSZLUWGDIQI-UHFFFAOYSA-N 0 0 421.500 2.269 40 0 HEABRN C[C@@H](NC(=O)[C@@H](C)N(c1ccccc1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 ZINC000223842185 568560572 /nfs/dbraw/zinc/56/05/72/568560572.db2.gz ZUQREMVNTOEHRN-HUUCEWRRSA-N 0 0 424.544 2.122 40 0 HEABRN COc1ccc(CNS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)c(OC)c1OC ZINC000223866836 568561317 /nfs/dbraw/zinc/56/13/17/568561317.db2.gz LDYXSPOBSIAVBA-UHFFFAOYSA-N 0 0 420.487 2.100 40 0 HEABRN CC(C)Sc1nnc(NC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)s1 ZINC000223872740 568561547 /nfs/dbraw/zinc/56/15/47/568561547.db2.gz GVBAYNAEODFABH-UHFFFAOYSA-N 0 0 415.566 2.290 40 0 HEABRN CCCSc1nnc(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)cc2)s1 ZINC000223877282 568561643 /nfs/dbraw/zinc/56/16/43/568561643.db2.gz LBWNKGHRKRTYMB-UHFFFAOYSA-N 0 0 416.550 2.308 40 0 HEABRN CC(C)NC(=O)c1ccccc1NC(=O)[C@H](c1ccccc1)N(C)S(C)(=O)=O ZINC000223886995 568561883 /nfs/dbraw/zinc/56/18/83/568561883.db2.gz SQLRNJVRKUKDHM-SFHVURJKSA-N 0 0 403.504 2.396 40 0 HEABRN Cc1cc(C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)ccc1N(C)S(C)(=O)=O ZINC000223886063 568561922 /nfs/dbraw/zinc/56/19/22/568561922.db2.gz ZRCVCQLEXRDQQX-CQSZACIVSA-N 0 0 424.544 2.285 40 0 HEABRN Cc1cccc(OCCNC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)c1C ZINC000223921445 568563030 /nfs/dbraw/zinc/56/30/30/568563030.db2.gz FAAPHTJTIHOAMV-UHFFFAOYSA-N 0 0 405.520 2.111 40 0 HEABRN Cc1cccc(OCCNC(=O)CN(Cc2ccccc2F)S(C)(=O)=O)c1C ZINC000223969055 568564917 /nfs/dbraw/zinc/56/49/17/568564917.db2.gz IWJNCLKHZRBUAQ-UHFFFAOYSA-N 0 0 408.495 2.399 40 0 HEABRN COc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC[C@@H]3CCCO3)cc2)cc1OC ZINC000223990006 568565427 /nfs/dbraw/zinc/56/54/27/568565427.db2.gz MWLJJTWFJWMMTK-INIZCTEOSA-N 0 0 420.487 2.413 40 0 HEABRN Cc1ccc(OCCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)c(C)c1 ZINC000224190385 568573098 /nfs/dbraw/zinc/57/30/98/568573098.db2.gz MWYGCXQSIIFXBL-UHFFFAOYSA-N 0 0 423.510 2.251 40 0 HEABRN CCNC(=O)c1cc(S(=O)(=O)NCCOc2ccc(Cl)cc2)ccc1OC ZINC000224222848 568574210 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40 0 HEABRN COC(=O)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)c1 ZINC000015976630 560857882 /nfs/dbraw/zinc/85/78/82/560857882.db2.gz YBXMUWNDKNFMOZ-UHFFFAOYSA-N 0 0 418.471 2.055 40 0 HEABRN CSc1nc2sc(C(=O)NCCCN3CCOCC3)cc2c(N2CCCC2)n1 ZINC000038280051 560859244 /nfs/dbraw/zinc/85/92/44/560859244.db2.gz JOEIAOYKOJKSSC-UHFFFAOYSA-N 0 0 421.592 2.466 40 0 HEABRN CC[C@@]1(C(=O)OC)N[C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]21 ZINC000019500750 560873707 /nfs/dbraw/zinc/87/37/07/560873707.db2.gz PMBKQMSRWLMIHT-QPXQOZNCSA-N 0 0 408.454 2.473 40 0 HEABRN COc1ccc(CCn2nnnc2CN2CCN(c3ccccc3)CC2)cc1OC ZINC000019560712 560874070 /nfs/dbraw/zinc/87/40/70/560874070.db2.gz PAMPHOVHTXPHOO-UHFFFAOYSA-N 0 0 408.506 2.255 40 0 HEABRN COC(=O)[C@@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(C)cc3)c(=O)n12 ZINC000020357381 560885672 /nfs/dbraw/zinc/88/56/72/560885672.db2.gz RZFNMCMSRNUQJA-ZBZZQJLTSA-N 0 0 420.490 2.167 40 0 HEABRN COc1ccccc1NC(=O)C[C@H]1C(=O)N[C@@H]2CCCC[C@@H]2N1C(=O)C(F)(F)F 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2.260 40 0 HEABRN CN1CCN([C@H]2CC(=O)N3C(=NC2=O)OC(c2ccccc2)=C3c2ccccc2)CC1 ZINC000023477213 568509712 /nfs/dbraw/zinc/50/97/12/568509712.db2.gz WFZYACVAXJZFHX-IBGZPJMESA-N 0 0 416.481 2.274 40 0 HEABRN COc1ccc(CCCNC(=O)c2cccc(N(C)S(C)(=O)=O)c2)cc1OC ZINC000222421907 568515583 /nfs/dbraw/zinc/51/55/83/568515583.db2.gz CIOJHRNBXWTULI-UHFFFAOYSA-N 0 0 406.504 2.462 40 0 HEABRN COC(=O)c1cn(C(=O)c2ccc(N(C)S(=O)(=O)N(C)C)cc2)c2ccccc12 ZINC000222608183 568520391 /nfs/dbraw/zinc/52/03/91/568520391.db2.gz QVAUYVCNLLWMEU-UHFFFAOYSA-N 0 0 415.471 2.359 40 0 HEABRN C[C@H](C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2)N(c1ccccc1)S(C)(=O)=O ZINC000222670387 568523008 /nfs/dbraw/zinc/52/30/08/568523008.db2.gz YWGIZROYVLHTAN-LSDHHAIUSA-N 0 0 404.488 2.490 40 0 HEABRN C[C@@H](NC(=O)CN(c1cccc(F)c1)S(C)(=O)=O)c1ccc2c(c1)OCCO2 ZINC000222676550 568523263 /nfs/dbraw/zinc/52/32/63/568523263.db2.gz CPIUTMXVMVWMGM-CYBMUJFWSA-N 0 0 408.451 2.240 40 0 HEABRN Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)N(C)c1ccc(F)cc1 ZINC000222795352 568526720 /nfs/dbraw/zinc/52/67/20/568526720.db2.gz BZVMSKCYKBDOQA-UHFFFAOYSA-N 0 0 422.478 2.197 40 0 HEABRN CN([C@@H](C(=O)Nc1cccc(N2CCCC2=O)c1)c1ccccc1)S(C)(=O)=O ZINC000222851386 568528428 /nfs/dbraw/zinc/52/84/28/568528428.db2.gz UJZFILVYUYOTDC-LJQANCHMSA-N 0 0 401.488 2.385 40 0 HEABRN COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)NC3CC3)cc2C)cc1 ZINC000223056087 568535938 /nfs/dbraw/zinc/53/59/38/568535938.db2.gz AQKWYACXNKLEKF-UHFFFAOYSA-N 0 0 418.471 2.240 40 0 HEABRN CCSc1nnc(NC(=O)CN(c2cc(C)ccc2OC)S(C)(=O)=O)s1 ZINC000223265065 568543350 /nfs/dbraw/zinc/54/33/50/568543350.db2.gz OVFYOWXGSVTHMV-UHFFFAOYSA-N 0 0 416.550 2.372 40 0 HEABRN Cc1ccc(OC[C@H](C)NC(=O)CN(Cc2ccccc2F)S(C)(=O)=O)cc1 ZINC000223271169 568543502 /nfs/dbraw/zinc/54/35/02/568543502.db2.gz IDFFBADEXIVABZ-INIZCTEOSA-N 0 0 408.495 2.479 40 0 HEABRN CN(Cc1nc(-c2cccs2)no1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O ZINC000223345924 568545930 /nfs/dbraw/zinc/54/59/30/568545930.db2.gz AQSDGCGCJGTARY-UHFFFAOYSA-N 0 0 420.516 2.218 40 0 HEABRN O=C(CCc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)NCCCO ZINC000223379523 568547031 /nfs/dbraw/zinc/54/70/31/568547031.db2.gz SHEVRFYNIAVNAD-UHFFFAOYSA-N 0 0 402.516 2.259 40 0 HEABRN COc1ccc([C@@H](C)NS(=O)(=O)c2ccc(OC)c(N3C(=O)CCC3=O)c2)cc1 ZINC000223467733 568549813 /nfs/dbraw/zinc/54/98/13/568549813.db2.gz QUAPUFGZZCGVTM-CYBMUJFWSA-N 0 0 418.471 2.397 40 0 HEABRN CCc1ccc(CC(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1 ZINC000223539842 568551292 /nfs/dbraw/zinc/55/12/92/568551292.db2.gz FYEIFINFDGBHJM-UHFFFAOYSA-N 0 0 418.515 2.460 40 0 HEABRN COc1ccc(S(=O)(=O)NCc2nc(-c3ccc(OC)c(OC)c3)no2)cc1F ZINC000223601348 568552969 /nfs/dbraw/zinc/55/29/69/568552969.db2.gz QBAGFQQSCYMXSU-UHFFFAOYSA-N 0 0 423.422 2.380 40 0 HEABRN CS(=O)(=O)N(CC(=O)NCCOc1ccccc1Cl)c1ccccc1F ZINC000223666104 568555484 /nfs/dbraw/zinc/55/54/84/568555484.db2.gz JSJHFLQGNQPANE-UHFFFAOYSA-N 0 0 400.859 2.440 40 0 HEABRN COc1ccc(N([C@@H](C)C(=O)NCCOCc2ccccc2)S(C)(=O)=O)cc1 ZINC000223697047 568556502 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HEABRN CCN1CCN([C@H](CC(C)C)c2nnnn2CS(=O)(=O)c2ccc(C)cc2)CC1 ZINC000020142084 560881610 /nfs/dbraw/zinc/88/16/10/560881610.db2.gz CABBDNKAFQFOHX-LJQANCHMSA-N 0 0 420.583 2.138 40 0 HEABRN COc1ccc(CCNC(=O)CN(c2cc(C)cc(C)c2)S(C)(=O)=O)cc1OC ZINC000020236785 560882941 /nfs/dbraw/zinc/88/29/41/560882941.db2.gz ZHJBMDQTUVWRGS-UHFFFAOYSA-N 0 0 420.531 2.446 40 0 HEABRN COc1ccc(C)cc1S(=O)(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000020768545 568458218 /nfs/dbraw/zinc/45/82/18/568458218.db2.gz DYJAVRVKYKVSLS-UHFFFAOYSA-N 0 0 424.544 2.267 40 0 HEABRN CCN(Cc1nc(-c2cccs2)no1)C(=O)CCN1C(=O)[C@@H]2CC=CC[C@@H]2C1=O ZINC000219021709 568486027 /nfs/dbraw/zinc/48/60/27/568486027.db2.gz ZIZAVLFYUYPJAR-OKILXGFUSA-N 0 0 414.487 2.488 40 0 HEABRN O=C(Nc1ccc(F)cc1)N1CC2(C1)CN(C(=O)c1ccccc1)C[C@@H]1COCCN12 ZINC000604381234 568489125 /nfs/dbraw/zinc/48/91/25/568489125.db2.gz GDQPYFGFUCYHGL-HXUWFJFHSA-N 0 0 424.476 2.269 40 0 biogenic,in-vitro HEABRN CCOc1ccc(CCCNC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)cc1 ZINC000219669900 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CCNC(=O)c1cc(S(=O)(=O)N(C)Cc2ccc(OC)cc2OC)ccc1OC ZINC000223880012 568561716 /nfs/dbraw/zinc/56/17/16/568561716.db2.gz RGDZNVFCBGRWNM-UHFFFAOYSA-N 0 0 422.503 2.283 40 0 HEABRN COC(=O)c1ccc(C)c(NC(=O)CN(Cc2ccc(C)cc2)S(C)(=O)=O)c1 ZINC000223884853 568561868 /nfs/dbraw/zinc/56/18/68/568561868.db2.gz VPORQAGNUMPWBH-UHFFFAOYSA-N 0 0 404.488 2.490 40 0 HEABRN Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)NCCOc1cccc(C)c1C)O2 ZINC000223946460 568563963 /nfs/dbraw/zinc/56/39/63/568563963.db2.gz JHRHSGXUCGHHRE-FQEVSTJZSA-N 0 0 418.515 2.334 40 0 HEABRN Cc1cccc(OCCNC(=O)COc2ccc(N(C)S(C)(=O)=O)cc2)c1C ZINC000223967655 568564831 /nfs/dbraw/zinc/56/48/31/568564831.db2.gz VVBSBJFBVHQTFS-UHFFFAOYSA-N 0 0 406.504 2.273 40 0 HEABRN CC(C)(Cc1ccccc1)NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000223997050 568565750 /nfs/dbraw/zinc/56/57/50/568565750.db2.gz KALQMHKIDVPPAK-UHFFFAOYSA-N 0 0 402.516 2.459 40 0 HEABRN CCNC(=O)c1cc(S(=O)(=O)NCCOc2cc(C)cc(C)c2)ccc1OC ZINC000224083921 568569127 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CN([C@@H](C(=O)Nc1ccccc1C(=O)N1CCCC1)c1ccccc1)S(C)(=O)=O ZINC000224260538 568575676 /nfs/dbraw/zinc/57/56/76/568575676.db2.gz NVEVCAGMPHHYND-LJQANCHMSA-N 0 0 415.515 2.494 40 0 HEABRN COc1ccc(S(=O)(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)c(C)c1C ZINC000224278156 568576224 /nfs/dbraw/zinc/57/62/24/568576224.db2.gz GNHYDAYJHRDXDR-UHFFFAOYSA-N 0 0 424.544 2.314 40 0 HEABRN CC[C@H](C(=O)NCCOc1cccc(OC)c1)N(c1ccccc1)S(C)(=O)=O ZINC000224298517 568576950 /nfs/dbraw/zinc/57/69/50/568576950.db2.gz BSHOLMMFVCUFAL-LJQANCHMSA-N 0 0 406.504 2.435 40 0 HEABRN COc1ccc(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 ZINC000224320831 568577851 /nfs/dbraw/zinc/57/78/51/568577851.db2.gz CBBRCRTWEJICHM-UHFFFAOYSA-N 0 0 418.515 2.217 40 0 HEABRN CCN(c1ccc(C(=O)N2CCC(C(N)=O)CC2)cc1)S(=O)(=O)c1ccccc1 ZINC000224359553 568579168 /nfs/dbraw/zinc/57/91/68/568579168.db2.gz BQILYFLMJLWVGV-UHFFFAOYSA-N 0 0 415.515 2.239 40 0 HEABRN O=C(NCCOCc1ccccc1)C1CCN(S(=O)(=O)c2cccs2)CC1 ZINC000224372400 568579369 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ZINC000096263710 559107198 /nfs/dbraw/zinc/10/71/98/559107198.db2.gz IRDXUEBZVXJQTO-UYAOXDASSA-N 0 0 415.515 2.157 40 0 HEABRN O=C(c1ccnnc1)N1CC[C@@H]2CN(Cc3ccc(Cl)cc3)S(=O)(=O)[C@@H]2CC1 ZINC000096263698 559107231 /nfs/dbraw/zinc/10/72/31/559107231.db2.gz IFYHMEBJTWFFME-SJLPKXTDSA-N 0 0 420.922 2.196 40 0 HEABRN O=C(NC[C@@H]1CCCO1)c1cn(-c2nc(CNc3cccnc3)c3ccccn32)cn1 ZINC000096267073 559107829 /nfs/dbraw/zinc/10/78/29/559107829.db2.gz OJKYLBOKXSHXTP-KRWDZBQOSA-N 0 0 417.473 2.436 40 0 HEABRN CC(C)n1cnc([C@H]2CN(S(C)(=O)=O)c3ccc(C(=O)N4CCCC4)cc32)n1 ZINC000096267805 559108356 /nfs/dbraw/zinc/10/83/56/559108356.db2.gz FARYHSVJLSQZOP-INIZCTEOSA-N 0 0 403.508 2.007 40 0 HEABRN O=C(NC1CCN([C@H]2CC(=O)N(CCc3ccccc3)C2=O)CC1)c1ccc(F)cc1 ZINC000096299801 559109001 /nfs/dbraw/zinc/10/90/01/559109001.db2.gz PFYYEXZDWSBOCQ-NRFANRHFSA-N 0 0 423.488 2.390 40 0 HEABRN Cn1c2nc3n(c2c(=O)n(C)c1=O)CCN3c1ccc(OCCc2ccccc2)cc1 ZINC000096306615 559109256 /nfs/dbraw/zinc/10/92/56/559109256.db2.gz 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CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C ZINC000118917739 559205734 /nfs/dbraw/zinc/20/57/34/559205734.db2.gz MULICLCRGFYQJF-GYLSNYMWSA-N 0 0 406.519 2.432 40 0 HEABRN COc1ccccc1/C=C1/SC(=O)N(CC(=O)N2CCCC[C@H]2CCO)C1=O ZINC000033584029 559216090 /nfs/dbraw/zinc/21/60/90/559216090.db2.gz USTZJIIXMCRLNI-YSKWHIJTSA-N 0 0 404.488 2.495 40 0 HEABRN COc1ccc(-n2nnnc2SCC(=O)Nc2cc(OC)cc(OC)c2)cc1 ZINC000000780994 559279021 /nfs/dbraw/zinc/27/90/21/559279021.db2.gz OFLFHKAWFNTXSM-UHFFFAOYSA-N 0 0 401.448 2.419 40 0 HEABRN COCC(=O)N1C[C@@H]2[C@H](C1)Oc1cc(-c3ccc(F)cc3F)ccc1C(=O)N2C ZINC000514290234 560030049 /nfs/dbraw/zinc/03/00/49/560030049.db2.gz WFDFISHXPMSXRW-MJGOQNOKSA-N 0 0 402.397 2.322 40 0 biogenic,in-vitro HEABRN COC(=O)/C=C/C=C/C(=O)O[C@@H]1C=C2COC(=O)[C@]2(O)[C@]2(C)CCCC(C)(C)[C@H]12 ZINC000072320541 560077986 /nfs/dbraw/zinc/07/79/86/560077986.db2.gz JAGNFEYYASZAOT-BIZYBRNUSA-N 0 0 404.459 2.244 40 0 biogenic,in-vitro HEABRN O=C(NCC1CCOCC1)[C@@H]1CN(C(=O)c2cc3ccccc3[nH]2)Cc2ccnn21 ZINC000575402856 560546901 /nfs/dbraw/zinc/54/69/01/560546901.db2.gz CTYVAGWZPBMFTB-FQEVSTJZSA-N 0 0 407.474 2.104 40 0 HEABRN Cn1ccc2cc(C(=O)N3C[C@H]4OC[C@@H](CNC(=O)c5cccnc5)[C@H]4C3)ccc21 ZINC000575403422 560546929 /nfs/dbraw/zinc/54/69/29/560546929.db2.gz IBTJMEZDWFSYDY-SFHLNBCPSA-N 0 0 404.470 2.090 40 0 HEABRN CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3nc4ccccc4o3)CC2)cc1 ZINC000001406173 560557851 /nfs/dbraw/zinc/55/78/51/560557851.db2.gz OQPLNWJDPOEXMZ-UHFFFAOYSA-N 0 0 400.460 2.297 40 0 HEABRN COc1cc(OC)cc(-n2nnnc2SCC(=O)Nc2ccccc2OC)c1 ZINC000000932259 560558407 /nfs/dbraw/zinc/55/84/07/560558407.db2.gz NVTFLVOSUHDUNK-UHFFFAOYSA-N 0 0 401.448 2.419 40 0 HEABRN COc1ccc(NC(=O)CSc2nnnn2-c2cc(OC)cc(OC)c2)cc1 ZINC000000932258 560558415 /nfs/dbraw/zinc/55/84/15/560558415.db2.gz MDKWTHQQPZHRMU-UHFFFAOYSA-N 0 0 401.448 2.419 40 0 HEABRN COc1ccc(NC(=O)CSc2nnnn2-c2ccc(OC)cc2OC)cc1 ZINC000000932174 560558441 /nfs/dbraw/zinc/55/84/41/560558441.db2.gz JXPDXGXYUJTRPD-UHFFFAOYSA-N 0 0 401.448 2.419 40 0 HEABRN O=C(NCc1cccs1)[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)OCO3)C1 ZINC000001363769 560579730 /nfs/dbraw/zinc/57/97/30/560579730.db2.gz NFLDOXCPSAZELA-CYBMUJFWSA-N 0 0 408.501 2.194 40 0 HEABRN CCC[C@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)C1CCCC1 ZINC000004161220 560601827 /nfs/dbraw/zinc/60/18/27/560601827.db2.gz ABMZQPNTMSXCHC-CQSZACIVSA-N 0 0 421.567 2.437 40 0 HEABRN COc1ccc(S(=O)(=O)N(CCCO)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 ZINC000004162036 560602172 /nfs/dbraw/zinc/60/21/72/560602172.db2.gz QXYKTQHXNFPYRU-UHFFFAOYSA-N 0 0 416.499 2.418 40 0 HEABRN COc1ccc(NC(=O)C[S@](=O)CC(=O)Nc2ccc(OC)c(OC)c2)cc1 ZINC000004190183 560602681 /nfs/dbraw/zinc/60/26/81/560602681.db2.gz NZGBGNRUYAWEJU-MUUNZHRXSA-N 0 0 406.460 2.038 40 0 HEABRN CCOC(=O)CNC(=O)CSc1nnc2c3c4c(sc3ncn12)C[C@@H](C)CC4 ZINC000004188720 560602693 /nfs/dbraw/zinc/60/26/93/560602693.db2.gz XNNKKSOTZXLKCS-JTQLQIEISA-N 0 0 419.532 2.235 40 0 HEABRN 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COc1cccc(-n2nnnc2SCC(=O)Nc2ccc(OC)cc2OC)c1 ZINC000000783272 559279181 /nfs/dbraw/zinc/27/91/81/559279181.db2.gz FQLPSNLIFFCIJR-UHFFFAOYSA-N 0 0 401.448 2.419 40 0 HEABRN COC(=O)COc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1Cl ZINC000000810059 559280784 /nfs/dbraw/zinc/28/07/84/559280784.db2.gz BQHNITLVNUKVNV-UHFFFAOYSA-N 0 0 413.835 2.099 40 0 HEABRN CC(C)CN1C(=O)CO[C@H](c2ccc(NS(=O)(=O)c3ccccc3)cc2)[C@H]1CO ZINC000072321126 560077000 /nfs/dbraw/zinc/07/70/00/560077000.db2.gz JDUBRGAHMAPKNV-TZIWHRDSSA-N 0 0 418.515 2.404 40 0 biogenic,in-vitro HEABRN O=C(N[C@@H]1[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](O)[C@H]1O)c1ccc2c(c1)OCCO2 ZINC000072321780 560077457 /nfs/dbraw/zinc/07/74/57/560077457.db2.gz HNCQMINSENONOM-OHDICMOHSA-N 0 0 423.387 2.484 40 0 biogenic,in-vitro HEABRN COc1cccc2c1OC(=O)C1=C(N)S[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@@H]21 ZINC000079475849 560541719 /nfs/dbraw/zinc/54/17/19/560541719.db2.gz JLPLDXBIQJGJAB-JKIFEVAISA-N 0 0 408.435 2.173 40 0 HEABRN 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CCOC(=O)Cc1csc(NC(=O)CSc2nnnn2-c2ccccc2F)n1 ZINC000012711858 560786287 /nfs/dbraw/zinc/78/62/87/560786287.db2.gz HMCDQCPXXYBIAL-UHFFFAOYSA-N 0 0 422.467 2.094 40 0 HEABRN O=C(Nc1ccccc1)[C@@H]1[C@H]2C=C[C@]3(CN(Cc4ccc5c(c4)OCO5)C(=O)[C@H]13)O2 ZINC000012894602 560788842 /nfs/dbraw/zinc/78/88/42/560788842.db2.gz NLDQLSMOJYDIMK-OYWYANMWSA-N 0 0 404.422 2.336 40 0 biogenic HEABRN O=C(Nc1ccccc1)[C@H]1[C@H]2C=C[C@]3(CN(Cc4ccc5c(c4)OCO5)C(=O)[C@H]13)O2 ZINC000012894595 560788867 /nfs/dbraw/zinc/78/88/67/560788867.db2.gz NLDQLSMOJYDIMK-XDTJVVMOSA-N 0 0 404.422 2.336 40 0 biogenic HEABRN CCn1c(SC)nnc1[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1 ZINC000013565171 560813270 /nfs/dbraw/zinc/81/32/70/560813270.db2.gz GXSSVELOQIRNHB-CYBMUJFWSA-N 0 0 424.548 2.359 40 0 HEABRN O=c1[nH]c2cc3c(cc2cc1CN(CCCO)C(=S)NCc1ccco1)OCO3 ZINC000013555098 560815630 /nfs/dbraw/zinc/81/56/30/560815630.db2.gz IIHCIJLSQNYLDB-UHFFFAOYSA-N 0 0 415.471 2.109 40 0 HEABRN CCNC(=O)c1cc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c(C)s1 ZINC000019200798 560871970 /nfs/dbraw/zinc/87/19/70/560871970.db2.gz GANOSZLPOYNPPU-UHFFFAOYSA-N 0 0 407.561 2.313 40 0 HEABRN Cc1ccc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCOCC3)c(=O)[nH]c2c1 ZINC000019222074 560872058 /nfs/dbraw/zinc/87/20/58/560872058.db2.gz XRRLKBFAJBOFAS-OAQYLSRUSA-N 0 0 416.485 2.293 40 0 HEABRN COc1ccc(OC)c([C@H](c2nnnn2CCc2ccccc2)N2CCN(C)CC2)c1 ZINC000019589821 560874334 /nfs/dbraw/zinc/87/43/34/560874334.db2.gz USJTWJRGFRHNBP-JOCHJYFZSA-N 0 0 422.533 2.270 40 0 HEABRN CCN1CCN([C@@H](c2nnnn2Cc2ccc(OC)cc2)c2ccccc2OC)CC1 ZINC000019528104 560874805 /nfs/dbraw/zinc/87/48/05/560874805.db2.gz NNJDYKCIAFQNEJ-JOCHJYFZSA-N 0 0 422.533 2.466 40 0 HEABRN CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(C)ccc2[nH]c1=O)N1CCN(C)CC1 ZINC000019941358 560877215 /nfs/dbraw/zinc/87/72/15/560877215.db2.gz GMXMGNWSKQRONU-LJQANCHMSA-N 0 0 409.538 2.305 40 0 HEABRN CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1 ZINC000020236920 560882967 /nfs/dbraw/zinc/88/29/67/560882967.db2.gz OADFUILNVJNERQ-UHFFFAOYSA-N 0 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/nfs/dbraw/zinc/49/60/90/568496090.db2.gz WLZYYANPQLBHDQ-UHFFFAOYSA-N 0 0 412.509 2.305 40 0 HEABRN COc1ccc(OC)c(NC(=O)CN(c2ccc(F)cc2F)S(C)(=O)=O)c1 ZINC000220079868 568502096 /nfs/dbraw/zinc/50/20/96/568502096.db2.gz DETWSLWCRWSVDD-UHFFFAOYSA-N 0 0 400.403 2.387 40 0 HEABRN COc1ccc(N([C@H](C)C(=O)NCc2ccc(C)cc2)S(C)(=O)=O)cc1OC ZINC000220230005 568503708 /nfs/dbraw/zinc/50/37/08/568503708.db2.gz UPFQQVKAINCCOA-OAHLLOKOSA-N 0 0 406.504 2.483 40 0 HEABRN C[C@@H](C(=O)N1CCN(c2ccccc2F)CC1)N(c1ccccc1F)S(C)(=O)=O ZINC000220301854 568504474 /nfs/dbraw/zinc/50/44/74/568504474.db2.gz PNPSGMLBEMIVIJ-HNNXBMFYSA-N 0 0 423.485 2.468 40 0 HEABRN CC[C@H](C(=O)NCCN(C)c1ccccc1)N(c1ccc(OC)cc1)S(C)(=O)=O ZINC000220655548 568508140 /nfs/dbraw/zinc/50/81/40/568508140.db2.gz KHRVRQSXIKVBFJ-HXUWFJFHSA-N 0 0 419.547 2.492 40 0 HEABRN COc1cccc(N2C(=O)[C@H]3[C@H]4CCCN4[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)c1 ZINC000033821729 568521691 /nfs/dbraw/zinc/52/16/91/568521691.db2.gz YGCDOUMFPHRBGL-GKAYAJSDSA-N 0 0 421.428 2.266 40 0 HEABRN C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000222726006 568524768 /nfs/dbraw/zinc/52/47/68/568524768.db2.gz IIHCAXZZWDCSJB-CYBMUJFWSA-N 0 0 406.460 2.260 40 0 HEABRN C[C@@H](NC(=O)COc1ccc(N(C)S(C)(=O)=O)cc1)c1ccc2c(c1)OCCO2 ZINC000222738382 568525124 /nfs/dbraw/zinc/52/51/24/568525124.db2.gz FCLVPZLCMHZZQU-CQSZACIVSA-N 0 0 420.487 2.110 40 0 HEABRN C[C@@H](NC(=O)CN(Cc1ccccc1F)S(C)(=O)=O)c1ccc2c(c1)OCCO2 ZINC000222740223 568525247 /nfs/dbraw/zinc/52/52/47/568525247.db2.gz FDOWFEIUJKXGRI-CQSZACIVSA-N 0 0 422.478 2.236 40 0 HEABRN COc1ccc(S(=O)(=O)N(C)CC(=O)NCCSCc2ccccc2)cc1 ZINC000222795174 568526676 /nfs/dbraw/zinc/52/66/76/568526676.db2.gz XBXRQGABYTVXNW-UHFFFAOYSA-N 0 0 408.545 2.365 40 0 HEABRN CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)COc1cc(OC)cc(OC)c1 ZINC000222812280 568527070 /nfs/dbraw/zinc/52/70/70/568527070.db2.gz RTPWYCJXEMEIPP-OAHLLOKOSA-N 0 0 416.474 2.255 40 0 HEABRN COc1cccc(OC)c1CNC(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1 ZINC000222896754 568529990 /nfs/dbraw/zinc/52/99/90/568529990.db2.gz XHSJVGIYIQEQHO-UHFFFAOYSA-N 0 0 418.515 2.394 40 0 HEABRN CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2C1=O ZINC000222908664 568530426 /nfs/dbraw/zinc/53/04/26/568530426.db2.gz YRJKBKBKFBFSLV-QGZVFWFLSA-N 0 0 421.497 2.269 40 0 HEABRN C[C@H]1CCC[N@H+](CCC[N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)C1 ZINC000223374176 568546928 /nfs/dbraw/zinc/54/69/28/568546928.db2.gz YSLMQCHBEPTJNC-AWEZNQCLSA-N 0 0 423.564 2.191 40 0 HEABRN C[C@@H]1CCC[N@H+](CCC[N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)C1 ZINC000223374120 568546938 /nfs/dbraw/zinc/54/69/38/568546938.db2.gz YSLMQCHBEPTJNC-CQSZACIVSA-N 0 0 423.564 2.191 40 0 HEABRN O=C(c1ccco1)N1CCN([C@@H](c2nnnn2C2CCCC2)c2ccccn2)CC1 ZINC000026438729 568548503 /nfs/dbraw/zinc/54/85/03/568548503.db2.gz LYGKDCOPVCZODE-LJQANCHMSA-N 0 0 407.478 2.324 40 0 HEABRN CC(C)CNC(=O)c1ccccc1NC(=O)CN(Cc1ccccc1)S(C)(=O)=O ZINC000223430840 568548780 /nfs/dbraw/zinc/54/87/80/568548780.db2.gz YGCIOIDUTRFJOR-UHFFFAOYSA-N 0 0 417.531 2.473 40 0 HEABRN COc1cccc(N(CC(=O)NCCOc2ccccc2Cl)S(C)(=O)=O)c1 ZINC000223644365 568554655 /nfs/dbraw/zinc/55/46/55/568554655.db2.gz NLMBTRCUKLZOJE-UHFFFAOYSA-N 0 0 412.895 2.310 40 0 HEABRN COc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)cc1F ZINC000223655769 568555124 /nfs/dbraw/zinc/55/51/24/568555124.db2.gz QYVULKVZXYSCSJ-UHFFFAOYSA-N 0 0 407.467 2.023 40 0 HEABRN COc1ccc(S(=O)(=O)NCc2ccccc2CN2CCCC2=O)cc1OC ZINC000223697800 568556552 /nfs/dbraw/zinc/55/65/52/568556552.db2.gz ANFUIPQHDZLZKO-UHFFFAOYSA-N 0 0 404.488 2.305 40 0 HEABRN CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(CN3CCCC3=O)cc2)cc1 ZINC000223698793 568556607 /nfs/dbraw/zinc/55/66/07/568556607.db2.gz JAUMAUZITUJOSV-UHFFFAOYSA-N 0 0 401.488 2.246 40 0 HEABRN CCOc1ccc(N([C@@H](C)C(=O)NCCOc2ccccc2)S(C)(=O)=O)cc1 ZINC000223706990 568556842 /nfs/dbraw/zinc/55/68/42/568556842.db2.gz HWBDCOUBOSMPKV-INIZCTEOSA-N 0 0 406.504 2.435 40 0 HEABRN COCCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1CCCC(=O)OC ZINC000223717858 568557298 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Cc1cccc(OCCNC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)c1C ZINC000223941244 568563883 /nfs/dbraw/zinc/56/38/83/568563883.db2.gz QVHFRHHEWUVMLJ-UHFFFAOYSA-N 0 0 423.510 2.251 40 0 HEABRN CCS(=O)(=O)N(CC(=O)NCCc1ccc(F)cc1)c1ccc2c(c1)OCO2 ZINC000224160185 568571985 /nfs/dbraw/zinc/57/19/85/568571985.db2.gz MPPLZLZPAJKUQV-UHFFFAOYSA-N 0 0 408.451 2.069 40 0 HEABRN CCS(=O)(=O)N(CC(=O)Nc1cccc(COC)c1)c1ccc2c(c1)OCO2 ZINC000224161232 568571990 /nfs/dbraw/zinc/57/19/90/568571990.db2.gz XZBJGDUVQQKNMO-UHFFFAOYSA-N 0 0 406.460 2.357 40 0 HEABRN COc1ccccc1OCCNS(=O)(=O)c1ccc(OC)c(C(=O)NC(C)C)c1 ZINC000224225627 568574326 /nfs/dbraw/zinc/57/43/26/568574326.db2.gz FNJURTBVUNJTKQ-UHFFFAOYSA-N 0 0 422.503 2.199 40 0 HEABRN COc1ccc(S(=O)(=O)N(C)CC(=O)NC23CC4CC(CC(C4)C2)C3)cc1OC ZINC000224330217 568578008 /nfs/dbraw/zinc/57/80/08/568578008.db2.gz OEMFTHWQOLTNOI-UHFFFAOYSA-N 0 0 422.547 2.409 40 0 HEABRN Cc1ccc2c(c1)O[C@@H](C(=O)NCCOc1ccc(C)c(C)c1)CN2S(C)(=O)=O ZINC000224488390 568582615 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COC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)N[C@H](C)c3ccccc3)CC2=O)cc1 ZINC000408652137 557622472 /nfs/dbraw/zinc/62/24/72/557622472.db2.gz FKEVCSSGAGSPJU-CRAIPNDOSA-N 0 0 424.453 2.247 40 0 HEABRN CCOc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NC)CC3=O)cc2)cc1 ZINC000005060572 557632547 /nfs/dbraw/zinc/63/25/47/557632547.db2.gz SKYYTJWOZLIGEF-OAHLLOKOSA-N 0 0 411.458 2.202 40 0 HEABRN Cc1ccc(C)c(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 ZINC000005294854 557643696 /nfs/dbraw/zinc/64/36/96/557643696.db2.gz JXDXTCQRHMGUME-UHFFFAOYSA-N 0 0 404.488 2.342 40 0 HEABRN CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2[C@H](C)C[C@@H]3OC(=O)[C@@H](C)[C@@H]3C[C@@]12C ZINC000005438528 557653594 /nfs/dbraw/zinc/65/35/94/557653594.db2.gz XUCKYCQJMPCOTH-PVVYIYALSA-N 0 0 410.463 2.025 40 0 HEABRN CC1CCN(C(=O)Cn2c3ccccc3nc2SCC(=O)N2CCOCC2)CC1 ZINC000035312097 557688045 /nfs/dbraw/zinc/68/80/45/557688045.db2.gz YFCKSHVBRBHYPO-UHFFFAOYSA-N 0 0 416.547 2.246 40 0 HEABRN Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(C)CC3)cc2)c1 ZINC000035375658 557703135 /nfs/dbraw/zinc/70/31/35/557703135.db2.gz ZUBKEGFALYNJSJ-UHFFFAOYSA-N 0 0 417.531 2.257 40 0 HEABRN COc1ccc(NC(=O)COc2ccc(CN(C)S(C)(=O)=O)cc2)c(OC)c1 ZINC000408706137 557732042 /nfs/dbraw/zinc/73/20/42/557732042.db2.gz VXDYMZJAFCNHQO-UHFFFAOYSA-N 0 0 408.476 2.113 40 0 HEABRN CCOCCCNC(=O)C(=O)Nc1ccccc1C(=O)NCc1cccc(OC)c1 ZINC000408710115 557737443 /nfs/dbraw/zinc/73/74/43/557737443.db2.gz OZXMFVUXLAWHKE-UHFFFAOYSA-N 0 0 413.474 2.107 40 0 HEABRN CN(Cc1nnc(-c2ccccc2)o1)C(=O)CN(C)S(=O)(=O)c1ccccc1 ZINC000408714094 557748610 /nfs/dbraw/zinc/74/86/10/557748610.db2.gz IMMOALOIVDIYCR-UHFFFAOYSA-N 0 0 400.460 2.016 40 0 HEABRN COc1ccc(S(=O)(=O)N(C)Cc2ccc(OC)c(OC)c2)cc1NC(C)=O ZINC000007685753 557756015 /nfs/dbraw/zinc/75/60/15/557756015.db2.gz VRRACXCKVBZHHH-UHFFFAOYSA-N 0 0 408.476 2.492 40 0 HEABRN O=C(Nc1cccc(O)c1)[C@H]1C[N@@H+]2CC[C@@H]1C[C@@H]2Cn1cc(-c2ccccn2)nn1 ZINC000008254330 557778510 /nfs/dbraw/zinc/77/85/10/557778510.db2.gz QVFYBKSOGAHNBZ-SUMDDJOVSA-N 0 0 404.474 2.395 40 0 biogenic,in-vitro HEABRN CCNC(=O)c1cc(S(=O)(=O)Nc2ccc(C(=O)OCC)cc2)ccc1OC ZINC000010008876 557853365 /nfs/dbraw/zinc/85/33/65/557853365.db2.gz QWROLYOTOZYGAX-UHFFFAOYSA-N 0 0 406.460 2.422 40 0 HEABRN Cc1ccccc1N(CC(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)S(C)(=O)=O ZINC000010968362 558261641 /nfs/dbraw/zinc/26/16/41/558261641.db2.gz SUNPQHFVWMFCLU-HNNXBMFYSA-N 0 0 424.544 2.042 40 0 HEABRN Cc1nc([C@H]2CCCCN2C(=O)CN2CCCCCC2=O)nc2c1CCC(=O)N2C ZINC000019741179 558261819 /nfs/dbraw/zinc/26/18/19/558261819.db2.gz VKFPPFMXTCVHHS-QGZVFWFLSA-N 0 0 413.522 2.150 40 0 HEABRN C[C@H](NC(=O)c1ccc(=O)n(CC(=O)N2CCCCC2)c1)c1nc2ccccc2[nH]1 ZINC000019749228 558268342 /nfs/dbraw/zinc/26/83/42/558268342.db2.gz GSTAXPRNIQSAHA-HNNXBMFYSA-N 0 0 407.474 2.228 40 0 HEABRN O=C(Cn1cc(C(=O)Nc2ccc3[nH]cnc3c2)ccc1=O)NCc1ccc(F)cc1 ZINC000019750925 558270973 /nfs/dbraw/zinc/27/09/73/558270973.db2.gz TVYKEQQBJCYKEX-UHFFFAOYSA-N 0 0 419.416 2.432 40 0 HEABRN CCc1cc(CNC(=O)c2cccn(CC(=O)N(C)C3CCCCC3)c2=O)on1 ZINC000019751494 558271527 /nfs/dbraw/zinc/27/15/27/558271527.db2.gz IJZLFLQSYPNLQU-UHFFFAOYSA-N 0 0 400.479 2.120 40 0 HEABRN COCC(=O)N1CCC(Cc2nn(C)cc2C(=O)Nc2ccc(OC)cc2)CC1 ZINC000019756584 558274516 /nfs/dbraw/zinc/27/45/16/558274516.db2.gz MZXDCJRLOIHMKH-UHFFFAOYSA-N 0 0 400.479 2.109 40 0 HEABRN Cn1cc(C(=O)NCc2ccccn2)c(CC2CCN(C(=O)c3ccncc3)CC2)n1 ZINC000019759282 558275689 /nfs/dbraw/zinc/27/56/89/558275689.db2.gz GDZXFOZNOMUODY-UHFFFAOYSA-N 0 0 418.501 2.235 40 0 HEABRN CNc1cc(CN(C)C(=O)COc2ccccc2F)nc([C@H]2CCCN2C(C)=O)n1 ZINC000019759889 558276227 /nfs/dbraw/zinc/27/62/27/558276227.db2.gz QTQJBMJUSLIBMM-QGZVFWFLSA-N 0 0 415.469 2.378 40 0 HEABRN COC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(C)c1 ZINC000020009157 558318761 /nfs/dbraw/zinc/31/87/61/558318761.db2.gz GZSRHDXBOSMQPC-VQIMIIECSA-N 0 0 420.531 2.044 40 0 HEABRN COc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc(F)c(F)c2)cc1OC ZINC000020016127 558320008 /nfs/dbraw/zinc/32/00/08/558320008.db2.gz OHCWMQVOQAKPSF-SNVBAGLBSA-N 0 0 400.403 2.288 40 0 HEABRN CNS(=O)(=O)c1ccc(CCC(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)cc1 ZINC000020024349 558322109 /nfs/dbraw/zinc/32/21/09/558322109.db2.gz TUABRVGUMYDGCO-AWEZNQCLSA-N 0 0 406.504 2.422 40 0 HEABRN CCn1cc([C@H]2C[C@H](C(=O)Nc3ccccc3SC)N(C)S(=O)(=O)N2)c(C)n1 ZINC000012130371 558332264 /nfs/dbraw/zinc/33/22/64/558332264.db2.gz GKZKFNYNFQSWHJ-HZPDHXFCSA-N 0 0 423.564 2.152 40 0 HEABRN Cc1nc(C)n([C@H](C)CC(=O)N[C@@H](C)Cn2nc3c(C)cc4ccccc4n3c2=O)n1 ZINC000012146414 558337880 /nfs/dbraw/zinc/33/78/80/558337880.db2.gz GFNGICJUZVLPOG-LSDHHAIUSA-N 0 0 421.505 2.322 40 0 HEABRN C[C@H](c1ccccn1)N(CCCO)S(=O)(=O)c1ccc2c(c1)NC(=O)C(C)(C)O2 ZINC000012148074 558338356 /nfs/dbraw/zinc/33/83/56/558338356.db2.gz DSUKKCZAZIALAS-CQSZACIVSA-N 0 0 419.503 2.325 40 0 HEABRN CCCCn1nc(CC(=O)N2CCn3c(nnc3C3CC3)C2)c2ccccc2c1=O ZINC000012158604 558341147 /nfs/dbraw/zinc/34/11/47/558341147.db2.gz JUEUPPBAOUJNOE-UHFFFAOYSA-N 0 0 406.490 2.250 40 0 HEABRN O=C(N[C@@H]1CCS(=O)(=O)C1)[C@]12CCC[C@H]1N(C(=O)c1ccccc1F)CC=CC2 ZINC000012183479 558343814 /nfs/dbraw/zinc/34/38/14/558343814.db2.gz IBVBPUUYMNXJBO-FQELHTAISA-N 0 0 420.506 2.070 40 0 HEABRN CN(C(=O)C1=CC(c2ccc3c(c2)OCO3)=NS(=O)(=O)N1C)C1CCCCC1 ZINC000020219979 558348865 /nfs/dbraw/zinc/34/88/65/558348865.db2.gz OQJUSAPMLQYEPH-UHFFFAOYSA-N 0 0 405.476 2.070 40 0 HEABRN O=c1[nH]c2ccc(S(=O)(=O)NC[C@@H](c3ccc(F)cc3)N3CCCC3)cc2[nH]1 ZINC000012239300 558359900 /nfs/dbraw/zinc/35/99/00/558359900.db2.gz VJFJNIULIKVWJP-SFHVURJKSA-N 0 0 404.467 2.111 40 0 HEABRN CCCn1c2nc(-c3ccco3)nc(C(N)=O)c2n(CC(=O)c2ccccc2F)c1=O ZINC000012242259 558360725 /nfs/dbraw/zinc/36/07/25/558360725.db2.gz SHUMOYSUPINIAG-UHFFFAOYSA-N 0 0 423.404 2.384 40 0 HEABRN CC[C@@H](Cn1nc(-c2ccc(F)c(F)c2)ccc1=O)NC(=O)c1cnn2cccnc12 ZINC000012276159 558364231 /nfs/dbraw/zinc/36/42/31/558364231.db2.gz IUFWZKPDSLOCDH-AWEZNQCLSA-N 0 0 424.411 2.440 40 0 HEABRN CC[C@H](Cn1nc(-c2cccs2)ccc1=O)NC(=O)Cn1nnc2ccccc21 ZINC000012276256 558364243 /nfs/dbraw/zinc/36/42/43/558364243.db2.gz NEUKVMSGPJUDJR-CQSZACIVSA-N 0 0 408.487 2.312 40 0 HEABRN Cn1ncc2c1CCc1sc(NC(=O)CN(C3CCCCC3)S(C)(=O)=O)nc1-2 ZINC000012291903 558365676 /nfs/dbraw/zinc/36/56/76/558365676.db2.gz ZDEYADSGAUKFEJ-UHFFFAOYSA-N 0 0 423.564 2.175 40 0 HEABRN COC[C@@H](C)NC(=O)COc1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1 ZINC000022231384 558469541 /nfs/dbraw/zinc/46/95/41/558469541.db2.gz RCASJHSTCPAEOJ-MRXNPFEDSA-N 0 0 406.504 2.183 40 0 HEABRN CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OCC(=O)NCc1cccnc1 ZINC000022248537 558472695 /nfs/dbraw/zinc/47/26/95/558472695.db2.gz XKQAHLYOJFPSPG-UHFFFAOYSA-N 0 0 411.911 2.461 40 0 HEABRN CCCCCNC(=O)COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1 ZINC000022250307 558473137 /nfs/dbraw/zinc/47/31/37/558473137.db2.gz QVSBMDZBLCOUMG-UHFFFAOYSA-N 0 0 404.916 2.046 40 0 HEABRN COc1ccc(CCCNC(=O)CN(c2cccc(F)c2)S(C)(=O)=O)cc1OC ZINC000022363327 558483474 /nfs/dbraw/zinc/48/34/74/558483474.db2.gz CQPKLNYKDRAMJQ-UHFFFAOYSA-N 0 0 424.494 2.358 40 0 HEABRN COc1ccc(S(=O)(=O)N(C)Cc2ccc(C)cc2)cc1C(=O)N1CCOCC1 ZINC000022525822 558495726 /nfs/dbraw/zinc/49/57/26/558495726.db2.gz JXMSKDLBTBFZRO-UHFFFAOYSA-N 0 0 418.515 2.297 40 0 HEABRN COC(=O)Cc1c(C)nc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)[nH]c1=O ZINC000013611810 558548771 /nfs/dbraw/zinc/54/87/71/558548771.db2.gz GZCZSIHTGORYFR-UHFFFAOYSA-N 0 0 410.396 2.139 40 0 HEABRN CCOC(=O)c1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)CC)c2ccccc2O1 ZINC000013681137 558566603 /nfs/dbraw/zinc/56/66/03/558566603.db2.gz XDBPHCPCNDONGM-GOSISDBHSA-N 0 0 418.471 2.419 40 0 HEABRN COC(=O)c1ccc(C(=O)OC)c(NC(=O)CCCN2C(=O)c3ccccc3C2=O)c1 ZINC000013717372 558579995 /nfs/dbraw/zinc/57/99/95/558579995.db2.gz SIRUDIXUGNDSDZ-UHFFFAOYSA-N 0 0 424.409 2.275 40 0 HEABRN COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2CN2CCCC2=O)c1 ZINC000026832745 558665687 /nfs/dbraw/zinc/66/56/87/558665687.db2.gz ULMDUTXHRHNQSZ-UHFFFAOYSA-N 0 0 402.472 2.074 40 0 HEABRN CCS(=O)(=O)Nc1cccc(C(=O)N2CCN(c3ccccc3OC)CC2)c1 ZINC000029463611 558715591 /nfs/dbraw/zinc/71/55/91/558715591.db2.gz RGKQCOKBONWLGT-UHFFFAOYSA-N 0 0 403.504 2.419 40 0 HEABRN CC(=O)N1CCc2cc(S(=O)(=O)N[C@H](C)c3ccc4c(c3)OCCO4)ccc21 ZINC000015327342 558733909 /nfs/dbraw/zinc/73/39/09/558733909.db2.gz OUOZLJLFRLWYGD-CYBMUJFWSA-N 0 0 402.472 2.406 40 0 HEABRN COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)COc1ccccc1OC ZINC000030751987 558736051 /nfs/dbraw/zinc/73/60/51/558736051.db2.gz WQRTWKVAUURGKS-UHFFFAOYSA-N 0 0 408.476 2.408 40 0 HEABRN COC(=O)c1ccc(CS(=O)(=O)NCc2ccc(OC)c(OC)c2OC)cc1 ZINC000030847546 558739414 /nfs/dbraw/zinc/73/94/14/558739414.db2.gz PLTWAAZAPVPWKU-UHFFFAOYSA-N 0 0 409.460 2.119 40 0 HEABRN COc1ccc(CNC(=O)[C@@H]2[C@@H]3C=C[C@@]4(CN(CCc5ccccc5)C(=O)[C@@H]24)O3)cc1 ZINC000015894274 558761030 /nfs/dbraw/zinc/76/10/30/558761030.db2.gz HRVRBCMCGSNJCC-OUMCCJGNSA-N 0 0 418.493 2.336 40 0 biogenic HEABRN CC(=O)Nc1ccc(N2C[C@]34C=C[C@H](O3)[C@@H](C(=O)NCc3ccccc3)[C@@H]4C2=O)cc1 ZINC000015894309 558761119 /nfs/dbraw/zinc/76/11/19/558761119.db2.gz KPMOOWYJUJQXOS-BLRYILKCSA-N 0 0 417.465 2.248 40 0 biogenic HEABRN COc1ccccc1[C@H](C)NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1 ZINC000015967127 558764447 /nfs/dbraw/zinc/76/44/47/558764447.db2.gz HPIYFSZLADBHLX-INIZCTEOSA-N 0 0 417.531 2.122 40 0 HEABRN COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)Nc2c(F)cccc2F)c1 ZINC000016188021 558776573 /nfs/dbraw/zinc/77/65/73/558776573.db2.gz OWZBFMBFFIUGDL-UHFFFAOYSA-N 0 0 400.403 2.241 40 0 HEABRN COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)Nc2cccc(C(C)=O)c2)c1 ZINC000016322015 558786259 /nfs/dbraw/zinc/78/62/59/558786259.db2.gz JVNFATXBVNVEMA-UHFFFAOYSA-N 0 0 406.460 2.166 40 0 HEABRN CC(C)n1c2ccc(S(=O)(=O)N3CCN(c4ccccn4)CC3)cc2oc1=O ZINC000036741436 558802332 /nfs/dbraw/zinc/80/23/32/558802332.db2.gz OIUCKTOSBRAXQU-UHFFFAOYSA-N 0 0 402.476 2.081 40 0 HEABRN Cc1nc(N)[nH]c(=O)c1CCCN(c1ccccc1)S(=O)(=O)c1ccc(N)cc1 ZINC000017025433 558812110 /nfs/dbraw/zinc/81/21/10/558812110.db2.gz 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ZINC000329013951 571310366 /nfs/dbraw/zinc/31/03/66/571310366.db2.gz MSLHFYKANPUSKN-INIZCTEOSA-N 0 0 406.490 2.912 40 0 HEABRN CC(C)(C)c1ccnc(N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)NCc2ccccc2)n1 ZINC000008297243 291203426 /nfs/dbraw/zinc/20/34/26/291203426.db2.gz GWBKUSIMMDMBGF-RNIPGJKVSA-N 0 0 411.506 2.220 40 0 biogenic,in-vitro HEABRN COC(=O)c1ccc2[nH]c(CO[C@H]3CN(Cc4ccc(OC)nc4)C[C@H]3F)nc2c1 ZINC000096112391 291205988 /nfs/dbraw/zinc/20/59/88/291205988.db2.gz GPPMURVZAMFHQZ-QAPCUYQASA-N 0 0 414.437 2.492 40 0 biogenic,in-vitro HEABRN COc1ccc(CN2C[C@H]3CN(C(=O)c4ccc5c(c4)OCO5)CCN3C2=O)cc1 ZINC000096269080 291208517 /nfs/dbraw/zinc/20/85/17/291208517.db2.gz XJVCBSZGUYIEOV-QGZVFWFLSA-N 0 0 409.442 2.186 40 0 biogenic,in-vitro HEABRN COc1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NC(=O)C4CCCCC4)CO[C@H]23)cc1 ZINC000006131187 291208756 /nfs/dbraw/zinc/20/87/56/291208756.db2.gz HBVOAOKODCOIKL-WJFTUGDTSA-N 0 0 404.463 2.475 40 0 biogenic,in-vitro HEABRN CSCC(=O)N[C@H]1CCN2C(=O)c3cc(-c4ccsc4)ccc3NC(=O)[C@H]12 ZINC000008296762 291210059 /nfs/dbraw/zinc/21/00/59/291210059.db2.gz RKAWAXHGHVJNQO-RDJZCZTQSA-N 0 0 401.513 2.430 40 0 biogenic,in-vitro HEABRN C[C@@H](c1ccccc1)N1C(=O)[C@@H]2CN(C(=O)c3ccc4c(c3)OCO4)CCN2C1=O ZINC000005433697 291210193 /nfs/dbraw/zinc/21/01/93/291210193.db2.gz PVHMUDAYQUFILS-YOEHRIQHSA-N 0 0 407.426 2.265 40 0 biogenic,in-vitro HEABRN Cc1ccc(S(=O)(=O)N[C@H]2CO[C@@H]3[C@H](OC(=O)Nc4ccccc4)CO[C@H]23)cc1 ZINC000004222821 291210655 /nfs/dbraw/zinc/21/06/55/291210655.db2.gz JYJPBZQRLSQMJG-WJFTUGDTSA-N 0 0 418.471 2.057 40 0 biogenic,in-vitro HEABRN C[C@@H]1CCCN(c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c(=O)c4c3)cc2)C1 ZINC000012117091 132354359 /nfs/dbraw/zinc/35/43/59/132354359.db2.gz KXYPVXJZQMBTRS-CYBMUJFWSA-N 0 0 414.487 2.254 40 0 HEABRN Nc1cc(-c2cccs2)nn(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c1=O ZINC000012118011 132354451 /nfs/dbraw/zinc/35/44/51/132354451.db2.gz AJIXZFWMQDZULQ-UHFFFAOYSA-N 0 0 413.478 2.042 40 0 HEABRN CC(C)C(=O)N1CCC(c2nc(N3CCC[C@H](C)C3)ncc2S(C)(=O)=O)CC1 ZINC000012133501 132354509 /nfs/dbraw/zinc/35/45/09/132354509.db2.gz SSRZLLHEWHVDCM-HNNXBMFYSA-N 0 0 408.568 2.478 40 0 HEABRN CCOC(=O)N1CCN(c2nc(N(C)C)nc3c2CN(Cc2ccccc2)CC3)CC1 ZINC000012183318 132356062 /nfs/dbraw/zinc/35/60/62/132356062.db2.gz FZYOESRSRAZICG-UHFFFAOYSA-N 0 0 424.549 2.379 40 0 HEABRN CSc1nnc(NC(=O)CCC(=O)N2CCN(c3ccc(F)cc3)CC2)s1 ZINC000027913132 132492171 /nfs/dbraw/zinc/49/21/71/132492171.db2.gz NAIXSZFEWOELJP-UHFFFAOYSA-N 0 0 409.512 2.467 40 0 HEABRN CC(C)(CO)NC(=O)c1ccc(-c2nc(N3CCOCC3)nc3c2CCCC3)cc1 ZINC000072373401 519280420 /nfs/dbraw/zinc/28/04/20/519280420.db2.gz WDEPJIZTSZYEDF-UHFFFAOYSA-N 0 0 410.518 2.360 40 0 HEABRN CCOC(=O)[C@]1(CCSC)N[C@H](c2ccc(Cl)cc2)[C@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000020150481 521353659 /nfs/dbraw/zinc/35/36/59/521353659.db2.gz YNGKJUVRHKTHDE-NRTGNBEESA-N 0 0 410.923 2.270 40 0 HEABRN CCOc1cccc(CNC(=O)[C@@H]2CN(S(=O)(=O)CC)c3ccccc3O2)c1 ZINC000020487457 521355401 /nfs/dbraw/zinc/35/54/01/521355401.db2.gz LTGSYIDNWPXLRX-IBGZPJMESA-N 0 0 404.488 2.319 40 0 HEABRN CCOc1ccccc1CNC(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O ZINC000044844116 521490734 /nfs/dbraw/zinc/49/07/34/521490734.db2.gz OKWLEDFAKRICQM-UHFFFAOYSA-N 0 0 406.504 2.485 40 0 HEABRN CCNC(=O)c1cc(S(=O)(=O)NCc2ccc(-n3ccnc3)cc2)ccc1OC ZINC000044947781 521747200 /nfs/dbraw/zinc/74/72/00/521747200.db2.gz QCAXHWZXJLZVAH-UHFFFAOYSA-N 0 0 414.487 2.109 40 0 HEABRN CCc1ccccc1NC(=O)Cn1cccc2c(=O)n(Cc3ccccn3)c(=O)nc1-2 ZINC000032615406 521884239 /nfs/dbraw/zinc/88/42/39/521884239.db2.gz MLNVWVMNTGRZTN-UHFFFAOYSA-N 0 0 415.453 2.154 40 0 HEABRN CN(C)C(=O)c1sc2ccccc2c1[C@@H]1CCN(C(=O)c2ccc(=O)n(C)n2)C1 ZINC000072352507 524032181 /nfs/dbraw/zinc/03/21/81/524032181.db2.gz XRYHRJIKOCUZLI-CYBMUJFWSA-N 0 0 410.499 2.327 40 0 HEABRN Cc1cccc(C)c1NC(=O)Cn1cccc2c(=O)n(Cc3cccnc3)c(=O)nc1-2 ZINC000032616221 524284002 /nfs/dbraw/zinc/28/40/02/524284002.db2.gz KKBDLLYUPKDVOR-UHFFFAOYSA-N 0 0 415.453 2.209 40 0 HEABRN 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0 0 410.536 2.360 40 0 HEABRN COC[C@@H](C)NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1cc(C)ccc1OC ZINC000408619306 557536520 /nfs/dbraw/zinc/53/65/20/557536520.db2.gz HEBSBSIOEAQAKK-OAHLLOKOSA-N 0 0 424.494 2.489 40 0 HEABRN Cc1ccc(N(CC(=O)N2CC(=O)Nc3ccccc32)S(C)(=O)=O)cc1Cl ZINC000408619926 557545078 /nfs/dbraw/zinc/54/50/78/557545078.db2.gz OOOCGHJNUIXJDG-UHFFFAOYSA-N 0 0 407.879 2.400 40 0 HEABRN COc1ccc(CN(C)C(=O)CN(c2cc(C)ccc2OC)S(C)(=O)=O)cc1 ZINC000408622152 557548249 /nfs/dbraw/zinc/54/82/49/557548249.db2.gz BCRFAWFKMYFSQK-UHFFFAOYSA-N 0 0 406.504 2.437 40 0 HEABRN CCC(=O)N1CCc2cc(S(=O)(=O)NC[C@@H]3COc4ccccc4O3)ccc21 ZINC000004969188 557618282 /nfs/dbraw/zinc/61/82/82/557618282.db2.gz RITUQPJJRDCIAL-OAHLLOKOSA-N 0 0 402.472 2.104 40 0 HEABRN COC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)N[C@@H](C)c3ccccc3)CC2=O)cc1 ZINC000408652140 557622974 /nfs/dbraw/zinc/62/29/74/557622974.db2.gz FKEVCSSGAGSPJU-YJBOKZPZSA-N 0 0 424.453 2.247 40 0 HEABRN CC(=O)Nc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccccc3C)C2)cc1 ZINC000408651016 557624022 /nfs/dbraw/zinc/62/40/22/557624022.db2.gz AMBOGIYSILPEBW-INIZCTEOSA-N 0 0 409.442 2.488 40 0 HEABRN CCc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2cccc(C)c2)C1 ZINC000408656667 557639586 /nfs/dbraw/zinc/63/95/86/557639586.db2.gz NYKCMZCJWMVFFO-SFHVURJKSA-N 0 0 423.469 2.233 40 0 HEABRN Cc1cccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3cc(C)ccc3C)CC2=O)c1 ZINC000408658185 557641264 /nfs/dbraw/zinc/64/12/64/557641264.db2.gz QFHOFNNJUAOUTO-GOSISDBHSA-N 0 0 423.469 2.287 40 0 HEABRN COC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccccc3C)C2)cc1 ZINC000408672738 557666293 /nfs/dbraw/zinc/66/62/93/557666293.db2.gz ZTETUUXAESSJSP-INIZCTEOSA-N 0 0 410.426 2.316 40 0 HEABRN C[C@H]1CCc2c(sc(NC(=O)CN3CCN(C(=O)C(C)(C)C)CC3)c2C(N)=O)C1 ZINC000035313306 557689044 /nfs/dbraw/zinc/68/90/44/557689044.db2.gz DERCGPTZPUGBPO-ZDUSSCGKSA-N 0 0 420.579 2.101 40 0 HEABRN CC(=O)Nc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1 ZINC000006336578 557699489 /nfs/dbraw/zinc/69/94/89/557699489.db2.gz KRTCVRIKNYHMIM-UHFFFAOYSA-N 0 0 417.487 2.227 40 0 HEABRN CCCn1nnnc1NC(=S)NC(=O)c1ccc(OCC)c(Br)c1 ZINC000006462612 557703813 /nfs/dbraw/zinc/70/38/13/557703813.db2.gz OFJGUSWWHPZGHW-UHFFFAOYSA-N 0 0 413.301 2.371 40 0 HEABRN CCNS(=O)(=O)c1cc(C(=O)NCCc2ccc(OC)cc2)ccc1OCC ZINC000408697913 557714555 /nfs/dbraw/zinc/71/45/55/557714555.db2.gz MRJUADWZCYMAMN-UHFFFAOYSA-N 0 0 406.504 2.365 40 0 HEABRN COC[C@@H](C)NC(=O)C1CCN(S(=O)(=O)c2cc(C(C)C)ccc2OC)CC1 ZINC000408700581 557718784 /nfs/dbraw/zinc/71/87/84/557718784.db2.gz IGHICHOLUSSUMS-OAHLLOKOSA-N 0 0 412.552 2.370 40 0 HEABRN COC[C@@H](C)NC(=O)[C@H]1CCCN(S(=O)(=O)c2cc(C(C)C)ccc2OC)C1 ZINC000408701515 557721622 /nfs/dbraw/zinc/72/16/22/557721622.db2.gz ZBSNCIGWGCOTTF-WBVHZDCISA-N 0 0 412.552 2.370 40 0 HEABRN O=C(NC[C@@H]1COc2ccccc2O1)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000006832999 557726263 /nfs/dbraw/zinc/72/62/63/557726263.db2.gz QTXXOBRHYRCFPZ-MRXNPFEDSA-N 0 0 402.472 2.041 40 0 HEABRN 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HEABRN COc1cccc(N2C[C@H](C(=O)OCC(=O)Nc3cccc(C(C)=O)c3)CC2=O)c1 ZINC000408644105 557618127 /nfs/dbraw/zinc/61/81/27/557618127.db2.gz CZWDDNZNDWSHBW-MRXNPFEDSA-N 0 0 410.426 2.433 40 0 HEABRN COC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)N[C@@H](C)c3ccccc3)CC2=O)cc1 ZINC000408652138 557622764 /nfs/dbraw/zinc/62/27/64/557622764.db2.gz FKEVCSSGAGSPJU-MAUKXSAKSA-N 0 0 424.453 2.247 40 0 HEABRN COC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(C)cc3)CC2=O)cc1 ZINC000408650068 557623668 /nfs/dbraw/zinc/62/36/68/557623668.db2.gz AJYBPNPCOHOCCX-INIZCTEOSA-N 0 0 410.426 2.316 40 0 HEABRN Cc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1[C@H]2C[C@H]3OC(=O)[C@@H]1[C@H]3C2 ZINC000408650426 557623774 /nfs/dbraw/zinc/62/37/74/557623774.db2.gz FOJVZYWXZSCIRX-UCLYDKIOSA-N 0 0 408.248 2.437 40 0 HEABRN CC(=O)Nc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccccc3C)C2)cc1 ZINC000408651018 557624193 /nfs/dbraw/zinc/62/41/93/557624193.db2.gz AMBOGIYSILPEBW-MRXNPFEDSA-N 0 0 409.442 2.488 40 0 HEABRN O=C(OC[C@@H]1OCO[C@@H]1[C@H]1OCO[C@H]1COC(=O)c1ccccc1)c1ccccc1 ZINC000005028409 557627526 /nfs/dbraw/zinc/62/75/26/557627526.db2.gz JNYZXFPYTPXNQZ-MUGJNUQGSA-N 0 0 414.410 2.183 40 0 HEABRN O=C(OC[C@H]1OCO[C@H]2[C@@H]1OCO[C@H]2COC(=O)c1ccccc1)c1ccccc1 ZINC000005063370 557633058 /nfs/dbraw/zinc/63/30/58/557633058.db2.gz OJFZAXIQCSQPEE-IYWMVGAKSA-N 0 0 414.410 2.183 40 0 HEABRN COC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(OC)c(OC(C)=O)cc1Br ZINC000005523316 557659522 /nfs/dbraw/zinc/65/95/22/557659522.db2.gz LKFRBIUTZDGYTP-AWEZNQCLSA-N 0 0 413.224 2.184 40 0 HEABRN O=C(CN(C(=O)c1csnn1)c1ccc2c(c1)OCCO2)NCCc1ccccc1 ZINC000035289228 557670609 /nfs/dbraw/zinc/67/06/09/557670609.db2.gz ZZPJUGIMUOBBAS-UHFFFAOYSA-N 0 0 424.482 2.315 40 0 HEABRN COc1ccc(OC)c(NC(=O)COC(=O)CCCC(=O)Nc2nnc(C)s2)c1 ZINC000408680156 557686243 /nfs/dbraw/zinc/68/62/43/557686243.db2.gz DKQBGLJMZVTOCB-UHFFFAOYSA-N 0 0 422.463 2.154 40 0 HEABRN CCNS(=O)(=O)c1cc(C(=O)Nc2ccc(C(=O)OC)cc2)ccc1OCC ZINC000408697740 557714520 /nfs/dbraw/zinc/71/45/20/557714520.db2.gz LRVMJKNCJSMGHV-UHFFFAOYSA-N 0 0 406.460 2.422 40 0 HEABRN COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCc1ccncc1 ZINC000408700603 557718781 /nfs/dbraw/zinc/71/87/81/557718781.db2.gz ISMMEPFPCRAQNT-UHFFFAOYSA-N 0 0 403.504 2.441 40 0 HEABRN CCNS(=O)(=O)c1cc(C(=O)N2CCN(c3ccccc3)CC2)ccc1OCC ZINC000408701147 557721181 /nfs/dbraw/zinc/72/11/81/557721181.db2.gz SEHWTSJXEKXWJN-UHFFFAOYSA-N 0 0 417.531 2.346 40 0 HEABRN CCS(=O)(=O)N(CC(=O)N(C)Cc1ccccc1)c1ccc2c(c1)OCCO2 ZINC000408705624 557731628 /nfs/dbraw/zinc/73/16/28/557731628.db2.gz KDJZVFAGLZQFRZ-UHFFFAOYSA-N 0 0 404.488 2.273 40 0 HEABRN CCN1CCN(C(=O)c2ccc(OC)c(S(=O)(=O)N3CCCCCC3)c2)CC1 ZINC000408713719 557747037 /nfs/dbraw/zinc/74/70/37/557747037.db2.gz PWGHCTINHAJGMY-UHFFFAOYSA-N 0 0 409.552 2.038 40 0 HEABRN COc1ccc(S(=O)(=O)N[C@H](C)c2ccc3c(c2)OCCO3)cc1NC(C)=O ZINC000007684650 557756004 /nfs/dbraw/zinc/75/60/04/557756004.db2.gz UHATYLFGELIBQQ-GFCCVEGCSA-N 0 0 406.460 2.464 40 0 HEABRN Cc1ccc(C(=O)NCCSC(C)(C)C)cc1S(=O)(=O)N1CCOCC1 ZINC000007881157 557766403 /nfs/dbraw/zinc/76/64/03/557766403.db2.gz KEFBLBUCQIICPV-UHFFFAOYSA-N 0 0 400.566 2.277 40 0 HEABRN CCc1ccccc1NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000008197602 557775394 /nfs/dbraw/zinc/77/53/94/557775394.db2.gz BDCIXXPMTNLRFU-UHFFFAOYSA-N 0 0 404.488 2.287 40 0 HEABRN Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(C=O)CC3)cc2C)cc1 ZINC000010113049 557855855 /nfs/dbraw/zinc/85/58/55/557855855.db2.gz UFTNGTMWOUQOAO-UHFFFAOYSA-N 0 0 401.488 2.018 40 0 HEABRN CCOc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccccc2OC)cc1C ZINC000010301472 557858923 /nfs/dbraw/zinc/85/89/23/557858923.db2.gz IHMYKICZNAWYLC-UHFFFAOYSA-N 0 0 406.504 2.339 40 0 HEABRN Cc1nc([C@H]2CCCN(C(=O)CO)C2)nc2c1CCC(=O)N2CCCc1ccccc1 ZINC000019741592 558262259 /nfs/dbraw/zinc/26/22/59/558262259.db2.gz YBPOWVJKGFHPRE-IBGZPJMESA-N 0 0 422.529 2.395 40 0 HEABRN O=C(NCCCNC(=O)[C@H]1CCN(c2ncccc2C(F)(F)F)C1)c1ccccn1 ZINC000019748064 558267480 /nfs/dbraw/zinc/26/74/80/558267480.db2.gz XAIIAAPWETZRIC-AWEZNQCLSA-N 0 0 421.423 2.258 40 0 HEABRN Cc1cnc(CCNC(=O)c2ccc(=O)n(CC(=O)NC3CCCCC3)c2)s1 ZINC000019749288 558268645 /nfs/dbraw/zinc/26/86/45/558268645.db2.gz XPYUYQZBQIVAQT-UHFFFAOYSA-N 0 0 402.520 2.035 40 0 HEABRN Cc1nn(C)c(C)c1CN(C)C(=O)Cn1cc(NC(=O)Cc2ccccc2F)cn1 ZINC000019749405 558268821 /nfs/dbraw/zinc/26/88/21/558268821.db2.gz WEXBNEMXDXAFDA-UHFFFAOYSA-N 0 0 412.469 2.212 40 0 HEABRN Cc1cc(C)n(CC(=O)N2CCC[C@H](N(C)S(=O)(=O)c3cccc(F)c3)CC2)n1 ZINC000019749666 558269513 /nfs/dbraw/zinc/26/95/13/558269513.db2.gz RUYXAZUAOVPWRG-SFHVURJKSA-N 0 0 422.526 2.341 40 0 HEABRN CN([C@@H]1CCCN(CC(=O)Nc2nccs2)CC1)S(=O)(=O)Cc1ccccc1 ZINC000019749783 558269702 /nfs/dbraw/zinc/26/97/02/558269702.db2.gz VXKLMRFTOHBEAQ-QGZVFWFLSA-N 0 0 422.576 2.398 40 0 HEABRN O=C(Cn1cc(C(=O)Nc2cccc(Cn3cccn3)c2)ccc1=O)N1CCCCC1 ZINC000019750891 558270688 /nfs/dbraw/zinc/27/06/88/558270688.db2.gz VHJATEDOPPTOJV-UHFFFAOYSA-N 0 0 419.485 2.358 40 0 HEABRN Cn1cnc2ccc(NC(=O)Cn3cccc(C(=O)NC4CCCCC4)c3=O)cc21 ZINC000019750791 558270812 /nfs/dbraw/zinc/27/08/12/558270812.db2.gz PHMAHUJGNGGELM-UHFFFAOYSA-N 0 0 407.474 2.436 40 0 HEABRN O=C(Cn1cc(C(=O)NCc2ccccc2N2CCCC2)ccc1=O)N1CCCCC1 ZINC000019751101 558271054 /nfs/dbraw/zinc/27/10/54/558271054.db2.gz YXGOREDEFWVGFV-UHFFFAOYSA-N 0 0 422.529 2.391 40 0 HEABRN CN1CCN(C(=O)c2ccc(=O)n(CC(=O)NC3CCCC3)c2)[C@@H](c2ccccc2)C1 ZINC000019751217 558271295 /nfs/dbraw/zinc/27/12/95/558271295.db2.gz NYBXTRFPWHUZMF-OAQYLSRUSA-N 0 0 422.529 2.036 40 0 HEABRN CCn1cc(CN2CCO[C@H](c3cc(C(=O)NCCOC)c4ccccc4n3)C2)cn1 ZINC000019762905 558277408 /nfs/dbraw/zinc/27/74/08/558277408.db2.gz RRCSSIWEYMHRFD-QFIPXVFZSA-N 0 0 423.517 2.401 40 0 HEABRN COCC(=O)N1CCC(c2ncc(C(=O)NCc3ccc(F)cc3)c(C)n2)CC1 ZINC000019763919 558277607 /nfs/dbraw/zinc/27/76/07/558277607.db2.gz XPWVEPBHURBTFC-UHFFFAOYSA-N 0 0 400.454 2.207 40 0 HEABRN CC(=O)N[C@H]1[C@@H](Oc2ccccc2Cl)O[C@H]2CO[C@H](c3ccco3)O[C@H]2[C@H]1O ZINC000011859897 558289742 /nfs/dbraw/zinc/28/97/42/558289742.db2.gz IOTAOIMWBQMEAL-WXJALIKYSA-N 0 0 409.822 2.017 40 0 HEABRN CCN(CC(=O)Nc1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccc(OC)c(C)c1 ZINC000019929783 558309739 /nfs/dbraw/zinc/30/97/39/558309739.db2.gz DICXUYIZSOYHSW-UHFFFAOYSA-N 0 0 420.487 2.440 40 0 HEABRN CNC(=O)c1cc(S(=O)(=O)N[C@H](C)c2ccc(OC)c(OC)c2)ccc1OC ZINC000019933542 558311164 /nfs/dbraw/zinc/31/11/64/558311164.db2.gz FWIWCLDOMSAEIP-GFCCVEGCSA-N 0 0 408.476 2.112 40 0 HEABRN O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCCC1)NCc1ccccn1 ZINC000019935233 558311581 /nfs/dbraw/zinc/31/15/81/558311581.db2.gz XFTMHFYPOBCXSD-UHFFFAOYSA-N 0 0 409.895 2.215 40 0 HEABRN CCn1c2ccc(S(=O)(=O)NCCc3ccc(OC)c(OC)c3)cc2oc1=O ZINC000019936736 558312229 /nfs/dbraw/zinc/31/22/29/558312229.db2.gz FRDPRBNGMQTFOI-UHFFFAOYSA-N 0 0 406.460 2.153 40 0 HEABRN COc1ccc([C@@H](C)NC(=O)c2ccc(OC)c(S(=O)(=O)N(C)C)c2)cc1OC ZINC000020024857 558321986 /nfs/dbraw/zinc/32/19/86/558321986.db2.gz GYSQPUMGNORDBG-CYBMUJFWSA-N 0 0 422.503 2.454 40 0 HEABRN CCCn1cc(C(=O)N2CCC([C@@H]3Nc4ccccc4S(=O)(=O)N3)CC2)c(C)n1 ZINC000012089418 558323574 /nfs/dbraw/zinc/32/35/74/558323574.db2.gz YSQHGLWCFDZBHS-LJQANCHMSA-N 0 0 417.535 2.184 40 0 HEABRN O=C(COc1ccccc1Cl)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000020032866 558324447 /nfs/dbraw/zinc/32/44/47/558324447.db2.gz BZLUMCDZNORJDH-UHFFFAOYSA-N 0 0 424.906 2.056 40 0 HEABRN Cn1ccnc1C1(O)C[C@H]2CC[C@@H](C1)N2CC(=O)Nc1ccc(N2CCCC2)cc1 ZINC000012114537 558327337 /nfs/dbraw/zinc/32/73/37/558327337.db2.gz MOMOIDXILUHIFK-DETIRCLXSA-N 0 0 409.534 2.473 40 0 HEABRN CS(=O)(=O)N1C[C@@H](C(=O)NCCSCc2ccccc2)Oc2ccccc21 ZINC000020046973 558327613 /nfs/dbraw/zinc/32/76/13/558327613.db2.gz MZWCETBHKKBEKG-SFHVURJKSA-N 0 0 406.529 2.263 40 0 HEABRN COc1ccc(C(=O)N2CCC[C@H](c3ccnc4ncnn43)C2)cc1Cn1cccn1 ZINC000012129044 558332023 /nfs/dbraw/zinc/33/20/23/558332023.db2.gz CAWVLSNQMGKNAF-KRWDZBQOSA-N 0 0 417.473 2.398 40 0 HEABRN O=C(c1ccc(CS(=O)(=O)N2CCOCC2)cc1)N1CCCc2ccccc21 ZINC000020105860 558333263 /nfs/dbraw/zinc/33/32/63/558333263.db2.gz RMKIIQLKFGBQND-UHFFFAOYSA-N 0 0 400.500 2.442 40 0 HEABRN C[C@H](C(=O)NCc1ccc(F)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O ZINC000020112733 558336520 /nfs/dbraw/zinc/33/65/20/558336520.db2.gz HNFOFJRSDPNZBL-CYBMUJFWSA-N 0 0 408.451 2.068 40 0 HEABRN O=C([C@H]1CC(=O)N(C2CCCCC2)C1)N1CCC2(CC1)NC(=O)c1ccccc1O2 ZINC000012183556 558344066 /nfs/dbraw/zinc/34/40/66/558344066.db2.gz QWEDUNMKYCWWBS-INIZCTEOSA-N 0 0 411.502 2.309 40 0 HEABRN CC(=O)Nc1cccc(S(=O)(=O)N2CCC[C@H](c3nn(C)c4ncccc34)C2)c1 ZINC000012219594 558354966 /nfs/dbraw/zinc/35/49/66/558354966.db2.gz BTHRYPDTYDPTEZ-HNNXBMFYSA-N 0 0 413.503 2.495 40 0 HEABRN CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](c3nn(C)c4ncccc34)C2)cc1 ZINC000012219558 558355056 /nfs/dbraw/zinc/35/50/56/558355056.db2.gz HIYJBXDWTVEPBJ-OAHLLOKOSA-N 0 0 413.503 2.495 40 0 HEABRN C[C@@H]1Cc2cc(C(=O)N3CCOCC3)ccc2N1S(=O)(=O)c1ccc(F)cc1 ZINC000020449669 558364835 /nfs/dbraw/zinc/36/48/35/558364835.db2.gz SRVXZKLDNJEASR-CQSZACIVSA-N 0 0 404.463 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O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCCOc1ccc2ccccc2c1 ZINC000030446210 558730395 /nfs/dbraw/zinc/73/03/95/558730395.db2.gz ZCRULCPHQOJNSJ-UHFFFAOYSA-N 0 0 410.451 2.180 40 0 HEABRN CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1 ZINC000030851526 558740116 /nfs/dbraw/zinc/74/01/16/558740116.db2.gz OHHQZRJFLHNPQG-UHFFFAOYSA-N 0 0 405.451 2.357 40 0 HEABRN CCOc1ccccc1CNC(=O)COc1ccc(CN(C)S(C)(=O)=O)cc1 ZINC000030862686 558742008 /nfs/dbraw/zinc/74/20/08/558742008.db2.gz LVBJYHNMHHNHPU-UHFFFAOYSA-N 0 0 406.504 2.172 40 0 HEABRN COc1ccc(CCC(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)cc1OC ZINC000015718368 558749602 /nfs/dbraw/zinc/74/96/02/558749602.db2.gz BOHHNHRAMUPXDP-UHFFFAOYSA-N 0 0 418.515 2.476 40 0 HEABRN Cc1cc(N2C[C@]34C=C[C@H](O3)[C@H](C(=O)NCCc3c[nH]c5ccccc35)[C@H]4C2=O)no1 ZINC000015894319 558761076 /nfs/dbraw/zinc/76/10/76/558761076.db2.gz RAPAGQRQJCEFGK-UDSSINMLSA-N 0 0 418.453 2.110 40 0 biogenic HEABRN COc1ccc(F)cc1S(=O)(=O)N(C)CC(=O)NCc1ccc(Cl)cc1 ZINC000016187903 558776508 /nfs/dbraw/zinc/77/65/08/558776508.db2.gz RQZFJIVMYHESDD-UHFFFAOYSA-N 0 0 400.859 2.425 40 0 HEABRN CN(CC(=O)Nc1ccc(C(N)=O)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000016188202 558776716 /nfs/dbraw/zinc/77/67/16/558776716.db2.gz RYYJTPXJNVXZQE-UHFFFAOYSA-N 0 0 416.286 2.352 40 0 HEABRN CSc1ccccc1NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000016248815 558780854 /nfs/dbraw/zinc/78/08/54/558780854.db2.gz PHTILOLIDLMRPN-UHFFFAOYSA-N 0 0 422.528 2.447 40 0 HEABRN CCCn1c(SCC(=O)c2ccc(Cl)cc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000035312951 558789771 /nfs/dbraw/zinc/78/97/71/558789771.db2.gz DXDAZIUXBVWPRR-UHFFFAOYSA-N 0 0 406.895 2.472 40 0 HEABRN COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H](C)CCc2ccccc2)cc1OC ZINC000016576306 558796201 /nfs/dbraw/zinc/79/62/01/558796201.db2.gz FDLNOMFZCHIDEN-INIZCTEOSA-N 0 0 420.531 2.462 40 0 HEABRN CCOC(=O)c1ccc(C)c(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccccc3O2)c1 ZINC000038752991 558813761 /nfs/dbraw/zinc/81/37/61/558813761.db2.gz NHUKCDHBTJNTPK-SFHVURJKSA-N 0 0 418.471 2.337 40 0 HEABRN COC(=O)c1ccc(CS(=O)(=O)N2CCN(c3ccccc3OC)CC2)cc1 ZINC000038754626 558814261 /nfs/dbraw/zinc/81/42/61/558814261.db2.gz SDXRGYGXEPKALM-UHFFFAOYSA-N 0 0 404.488 2.134 40 0 HEABRN COc1ccc([C@H](C)NC(=O)CN(c2cccc(F)c2)S(C)(=O)=O)cc1OC ZINC000038772241 558815388 /nfs/dbraw/zinc/81/53/88/558815388.db2.gz XQGAUDBEAMWHHQ-ZDUSSCGKSA-N 0 0 410.467 2.486 40 0 HEABRN CCOc1ccccc1N(CC(=O)NCc1ccc(OC)c(OC)c1)S(C)(=O)=O ZINC000038773219 558815660 /nfs/dbraw/zinc/81/56/60/558815660.db2.gz YCPMXOBUGCWMAV-UHFFFAOYSA-N 0 0 422.503 2.185 40 0 HEABRN CS(=O)(=O)N1C[C@@H](C(=O)N2CCc3ccccc3C2)Oc2ccc(Cl)cc21 ZINC000038835940 558817958 /nfs/dbraw/zinc/81/79/58/558817958.db2.gz YDPVYQZKKRCBMG-SFHVURJKSA-N 0 0 406.891 2.452 40 0 HEABRN COCc1nn2c(nnc(C(=O)N3CCN(C)CC3)c2C)c1-c1ccc(Cl)cc1 ZINC000039963911 558822904 /nfs/dbraw/zinc/82/29/04/558822904.db2.gz SGFSGVFQZJVBET-UHFFFAOYSA-N 0 0 414.897 2.287 40 0 HEABRN CCOC(=O)[C@@]1(Cc2ccccc2)N[C@@H](c2ccc(F)cc2)[C@H]2C(=O)N(C)C(=O)[C@H]21 ZINC000018212372 558833675 /nfs/dbraw/zinc/83/36/75/558833675.db2.gz LCLNPVOICLGHEA-KGYLXKDPSA-N 0 0 410.445 2.246 40 0 HEABRN C[C@H](C(=O)NCCn1ncc(-c2cnccn2)c1-c1cccs1)N1CCCC1=O ZINC000019080247 558839109 /nfs/dbraw/zinc/83/91/09/558839109.db2.gz GLDITSIYRLJYBE-CQSZACIVSA-N 0 0 410.503 2.196 40 0 HEABRN CC(C)Oc1cccc(CNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c1 ZINC000046656098 558840910 /nfs/dbraw/zinc/84/09/10/558840910.db2.gz QMYMOXSTOJFISJ-UHFFFAOYSA-N 0 0 418.515 2.425 40 0 HEABRN CC(C)C(=O)N1CCCc2cc([C@@H](O)CN3CCN(c4ncccn4)CC3)ccc21 ZINC000019085763 558841464 /nfs/dbraw/zinc/84/14/64/558841464.db2.gz RFMSKQPSWBFAFC-NRFANRHFSA-N 0 0 409.534 2.267 40 0 HEABRN Cc1cc2[nH]c(C[C@@H](NC(=O)c3ccc(C)n(C)c3=O)c3ccccc3)cc(=O)n2n1 ZINC000019131736 558845474 /nfs/dbraw/zinc/84/54/74/558845474.db2.gz UPKRABFWZPTKCB-LJQANCHMSA-N 0 0 417.469 2.464 40 0 HEABRN Cc1ccc2c(c1)[C@@H](NC(=O)CCN1C(=O)NC(C)(C)C1=O)CC1(CCOCC1)O2 ZINC000019219349 558851305 /nfs/dbraw/zinc/85/13/05/558851305.db2.gz USNLODLNDIOJJP-INIZCTEOSA-N 0 0 415.490 2.205 40 0 HEABRN Cc1cccc(N2C[C@H](c3cc(=O)[nH]c(NCCCN4CCCC4=O)n3)CC2=O)c1C ZINC000019235574 558854593 /nfs/dbraw/zinc/85/45/93/558854593.db2.gz BQOYYTXHRMBGNJ-QGZVFWFLSA-N 0 0 423.517 2.332 40 0 HEABRN Cc1ccccc1C(=O)N[C@@H](c1ccccn1)[C@H]1CCCN(C(=O)Cn2cncn2)C1 ZINC000019236800 558855929 /nfs/dbraw/zinc/85/59/29/558855929.db2.gz RPDKDBKXPJYFQY-PGRDOPGGSA-N 0 0 418.501 2.391 40 0 HEABRN Cc1cnc(C(=O)N2CCC(c3cc(N(C)C)nc(-c4cnccn4)n3)CC2)cn1 ZINC000019238837 558857555 /nfs/dbraw/zinc/85/75/55/558857555.db2.gz IXDBRVJWISRWFV-UHFFFAOYSA-N 0 0 404.478 2.118 40 0 HEABRN Cc1cnc(-c2nnc([C@@H]3CCN(C(=O)[C@@H]4CC(=O)Nc5ccccc54)C3)o2)cn1 ZINC000019239138 558857683 /nfs/dbraw/zinc/85/76/83/558857683.db2.gz VBRNZMDZTIMKGU-UKRRQHHQSA-N 0 0 404.430 2.277 40 0 HEABRN COc1ccc(C(=O)N2CCN(Cc3cc(-c4cccnc4)nn3C)CC2)c(OC)c1 ZINC000019289036 558861867 /nfs/dbraw/zinc/86/18/67/558861867.db2.gz MMIZSHSERZEETO-UHFFFAOYSA-N 0 0 421.501 2.457 40 0 HEABRN COc1ccc(N2C[C@@H](C(=O)N3CCC[C@@H]3c3nnc(SC)n3C)CC2=O)cc1 ZINC000019289270 558862048 /nfs/dbraw/zinc/86/20/48/558862048.db2.gz FOBSUDQAYJMVJH-XJKSGUPXSA-N 0 0 415.519 2.262 40 0 HEABRN COc1ccc(N2C[C@@H](C(=O)N3CCC[C@H]3c3nnc(SC)n3C)CC2=O)cc1 ZINC000019289273 558862098 /nfs/dbraw/zinc/86/20/98/558862098.db2.gz FOBSUDQAYJMVJH-BBRMVZONSA-N 0 0 415.519 2.262 40 0 HEABRN COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N[C@@H]3CCOc4ccccc43)C2=O)cc1 ZINC000019313573 558866935 /nfs/dbraw/zinc/86/69/35/558866935.db2.gz IMSSZGZZXJSDTJ-VGOFRKELSA-N 0 0 409.442 2.102 40 0 HEABRN O=C(c1ccc(F)cc1)N1CCc2nc([C@@H]3CCCN3C(=O)C3CC3)[nH]c(=O)c2C1 ZINC000019332065 558868742 /nfs/dbraw/zinc/86/87/42/558868742.db2.gz VAWHFXHKABBRCZ-SFHVURJKSA-N 0 0 410.449 2.181 40 0 HEABRN O=C(c1cccs1)N1CCCC[C@@H]1c1nc2c(c(=O)[nH]1)CN(C(=O)C1CC1)CC2 ZINC000019342698 558872296 /nfs/dbraw/zinc/87/22/96/558872296.db2.gz VEZUTPJZTSVMPN-MRXNPFEDSA-N 0 0 412.515 2.494 40 0 HEABRN O=C(C[C@@H]1CCS(=O)(=O)C1)N1CCC[C@@H](c2nc(-c3cccs3)cc(=O)[nH]2)C1 ZINC000019344246 558872716 /nfs/dbraw/zinc/87/27/16/558872716.db2.gz BGAXQQZDNKXDCK-UONOGXRCSA-N 0 0 421.544 2.029 40 0 HEABRN O=C(C[C@H]1CCS(=O)(=O)C1)N1CCC[C@@H](c2nc(-c3cccs3)cc(=O)[nH]2)C1 ZINC000019344252 558872774 /nfs/dbraw/zinc/87/27/74/558872774.db2.gz BGAXQQZDNKXDCK-ZIAGYGMSSA-N 0 0 421.544 2.029 40 0 HEABRN O=C(CN1CCc2ccccc2C1)N1CCO[C@H](c2nc(-c3ccncc3)no2)C1 ZINC000019375376 558881513 /nfs/dbraw/zinc/88/15/13/558881513.db2.gz RZDDQFJINFEJMJ-IBGZPJMESA-N 0 0 405.458 2.090 40 0 HEABRN O=S(=O)(c1cc2c(cc1Cl)OCCO2)N1CCN(c2nccs2)CC1 ZINC000019406343 558885185 /nfs/dbraw/zinc/88/51/85/558885185.db2.gz DKNMXKMIRSRXKZ-UHFFFAOYSA-N 0 0 401.897 2.079 40 0 HEABRN CC(C)[C@H](NC(=O)c1ccc2ncccc2c1)c1cc(=O)[nH]c(N2CCN(C)CC2)n1 ZINC000019445529 558885585 /nfs/dbraw/zinc/88/55/85/558885585.db2.gz UOULZHLEOCKYHC-NRFANRHFSA-N 0 0 420.517 2.197 40 0 HEABRN CC(C)CC(=O)N[C@H](Cc1cc(=O)[nH]c(N2CCOCC2)n1)c1ccc(F)cc1 ZINC000019446626 558886287 /nfs/dbraw/zinc/88/62/87/558886287.db2.gz GEAWJCDQRWBPFL-GOSISDBHSA-N 0 0 402.470 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CC(C)(C)C(=O)CNS(=O)(=O)c1ccc(S(=O)(=O)NC2CCCCC2)cc1 ZINC000001341925 560575879 /nfs/dbraw/zinc/57/58/79/560575879.db2.gz LSECIYLIFYSETP-UHFFFAOYSA-N 0 0 416.565 2.191 40 0 HEABRN O=C(NC[C@@H]1CCCO1)[C@H]1CCCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1 ZINC000001347078 560576606 /nfs/dbraw/zinc/57/66/06/560576606.db2.gz YDUCVENTETXRGN-ZFWWWQNUSA-N 0 0 420.453 2.401 40 0 HEABRN Cc1ccc(-c2nnn(CC(=O)Nc3ccc(F)c(Cl)c3)n2)c(-n2cnnn2)c1 ZINC000001361489 560578824 /nfs/dbraw/zinc/57/88/24/560578824.db2.gz BLMHDWKJIYTSBN-UHFFFAOYSA-N 0 0 413.804 2.055 40 0 HEABRN Cc1cc(C)c2cc(CN(CCCO)C(=S)NC[C@@H]3CCCO3)c(=O)[nH]c2c1 ZINC000004132462 560599998 /nfs/dbraw/zinc/59/99/98/560599998.db2.gz KZBFRBPHXINIQT-KRWDZBQOSA-N 0 0 403.548 2.383 40 0 HEABRN COc1ccc2cc(CN(CCO)C(=S)NCCc3ccccc3)c(=O)[nH]c2c1 ZINC000004133113 560600287 /nfs/dbraw/zinc/60/02/87/560600287.db2.gz BUYIKTFQRJMSSQ-UHFFFAOYSA-N 0 0 411.527 2.448 40 0 HEABRN CCCCn1c(SCC(=O)N2[C@@H](C)CCC[C@@H]2C)nc2c1c(=O)n(C)c(=O)n2C ZINC000004161110 560601715 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Cn1cccc1/C=C1\NC(=O)N(CC(=O)Nc2ccc(Br)cc2)C1=O ZINC000409108411 560678907 /nfs/dbraw/zinc/67/89/07/560678907.db2.gz XPLKHEQZAWRWSZ-ZROIWOOFSA-N 0 0 403.236 2.319 40 0 HEABRN CC(C)CNC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(C)(=O)=O ZINC000409118938 560679366 /nfs/dbraw/zinc/67/93/66/560679366.db2.gz QSCCBWNTONXYLW-UHFFFAOYSA-N 0 0 403.504 2.477 40 0 HEABRN COc1cccc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)c1OC(C)C ZINC000409138205 560682862 /nfs/dbraw/zinc/68/28/62/560682862.db2.gz ZMCIZBKMQBIPCF-LFIBNONCSA-N 0 0 420.487 2.378 40 0 HEABRN CCn1c(CNC(=O)Cc2ccccc2)nnc1SCC(=O)Nc1ccccn1 ZINC000409153627 560685166 /nfs/dbraw/zinc/68/51/66/560685166.db2.gz DORSVPVUQHQQRC-UHFFFAOYSA-N 0 0 410.503 2.283 40 0 HEABRN O=C(CN1C(=O)S/C(=C/c2ccncc2)C1=O)N1CCN(c2ccccc2)CC1 ZINC000409197981 560690725 /nfs/dbraw/zinc/69/07/25/560690725.db2.gz TVEKRXSOUCEKER-NBVRZTHBSA-N 0 0 408.483 2.467 40 0 HEABRN CCCNC(=O)CN1C(=O)S/C(=C\c2ccccc2OCC(=O)OCC)C1=O ZINC000409208932 560692002 /nfs/dbraw/zinc/69/20/02/560692002.db2.gz DKDZYHBOZATTPX-GDNBJRDFSA-N 0 0 406.460 2.191 40 0 HEABRN COC(=O)c1ccccc1NC(=O)CN1c2ccc(Br)cc2C(=O)C1=O ZINC000409370787 560716822 /nfs/dbraw/zinc/71/68/22/560716822.db2.gz DXEDQUJTFHOTEJ-UHFFFAOYSA-N 0 0 417.215 2.404 40 0 HEABRN CCOC(=O)[C@@]1(Cc2ccc(O)cc2)N[C@@H](c2ccccc2C)[C@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000100420425 560724538 /nfs/dbraw/zinc/72/45/38/560724538.db2.gz DGAIGWIEGQQYBQ-VKDGWMQASA-N 0 0 422.481 2.121 40 0 HEABRN COCCCN1C(=O)c2ccc(C(=O)OCC(=O)N[C@H](C)c3ccccc3)cc2C1=O ZINC000104505458 560735942 /nfs/dbraw/zinc/73/59/42/560735942.db2.gz YABYZRNBVSIKMY-OAHLLOKOSA-N 0 0 424.453 2.353 40 0 HEABRN CCCn1c(SCC(=O)Nc2cccc(Cl)c2)nc2c1c(=O)n(C)c(=O)n2C ZINC000006162566 560739892 /nfs/dbraw/zinc/73/98/92/560739892.db2.gz IUZVRMSSQNNOJL-UHFFFAOYSA-N 0 0 421.910 2.228 40 0 HEABRN CSC1=NC(=O)C2=c3cc(Br)ccc3=N[C@@H]([C@@H]3CC=C(C)CC3)N2N1 ZINC000588224994 560742652 /nfs/dbraw/zinc/74/26/52/560742652.db2.gz FSACYBXJEXPMIF-BDJLRTHQSA-N 0 0 419.348 2.329 40 0 HEABRN COc1ccc2ccccc2c1[C@H]1N=c2ccccc2=C2C(=O)N=C(SC)NN21 ZINC000588228367 560743666 /nfs/dbraw/zinc/74/36/66/560743666.db2.gz PPXXNVZPQMKMNZ-FQEVSTJZSA-N 0 0 402.479 2.354 40 0 HEABRN CCSC1=NC(=O)C2=c3ccccc3=N[C@@H](c3ccc(Br)cc3)N2N1 ZINC000588228340 560743673 /nfs/dbraw/zinc/74/36/73/560743673.db2.gz MYCSCOUKQUVJAF-MRXNPFEDSA-N 0 0 415.316 2.345 40 0 HEABRN CCOc1ccc(CNC(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1 ZINC000010448664 560769032 /nfs/dbraw/zinc/76/90/32/560769032.db2.gz CINBLRPBDAEDAF-UHFFFAOYSA-N 0 0 422.503 2.185 40 0 HEABRN COc1ccc(N(CC(=O)N2c3ccccc3C[C@@H]2C)S(C)(=O)=O)cc1OC ZINC000010449779 560769558 /nfs/dbraw/zinc/76/95/58/560769558.db2.gz WLAZKGHUHAYZFT-AWEZNQCLSA-N 0 0 404.488 2.448 40 0 HEABRN COc1cc(OC)cc(-n2nnnc2SCC(=O)Nc2nc(C)c(C)s2)c1 ZINC000012468382 560780673 /nfs/dbraw/zinc/78/06/73/560780673.db2.gz YGYDIWOQKQUIOM-UHFFFAOYSA-N 0 0 406.493 2.484 40 0 HEABRN C[C@H](C(=O)NC(C)(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(Cl)cc1 ZINC000012476532 560780872 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HEABRN CCS(=O)(=O)N(CC(=O)NCc1ccccc1C)c1ccc2c(c1)OCCO2 ZINC000014400632 560846007 /nfs/dbraw/zinc/84/60/07/560846007.db2.gz OJVKKMAXUUWHIP-UHFFFAOYSA-N 0 0 404.488 2.239 40 0 HEABRN COc1ccc(CCn2nnnc2CN2CCN(Cc3ccccc3)CC2)cc1OC ZINC000019560704 560874067 /nfs/dbraw/zinc/87/40/67/560874067.db2.gz BYDAWCDPNMWWQD-UHFFFAOYSA-N 0 0 422.533 2.251 40 0 HEABRN CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCOCC3)cc2c1 ZINC000019973350 560877663 /nfs/dbraw/zinc/87/76/63/560877663.db2.gz VUCIEIZOOILZHQ-SFHVURJKSA-N 0 0 412.494 2.090 40 0 HEABRN Cc1cc2cc([C@H](c3nnnn3C(C)(C)C)N3CCN(C)CC3)c(=O)[nH]c2cc1C ZINC000020083656 560880495 /nfs/dbraw/zinc/88/04/95/560880495.db2.gz NENBZXRRZASNBF-LJQANCHMSA-N 0 0 409.538 2.223 40 0 HEABRN CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCOC(C)C)CC2)cc1 ZINC000021779616 568467895 /nfs/dbraw/zinc/46/78/95/568467895.db2.gz CLUURBQTFGPYFY-UHFFFAOYSA-N 0 0 412.552 2.417 40 0 HEABRN CCOC(=O)C1CCN([C@H](c2nnnn2Cc2ccccc2)c2cccnc2)CC1 ZINC000057710806 568495894 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Cc1ccc(C(=O)NCc2nc(-c3cccs3)no2)cc1N(C)S(C)(=O)=O ZINC000222466086 568516194 /nfs/dbraw/zinc/51/61/94/568516194.db2.gz IYSFPWCBMBENFK-UHFFFAOYSA-N 0 0 406.489 2.432 40 0 HEABRN C[C@H]1Cc2cc(Br)ccc2N1C(=O)[C@@H]1CCCN(S(C)(=O)=O)C1 ZINC000222557092 568518286 /nfs/dbraw/zinc/51/82/86/568518286.db2.gz NZCWZXKTFLVARD-NWDGAFQWSA-N 0 0 401.326 2.398 40 0 HEABRN CCS(=O)(=O)N1CCC[C@@H](C(=O)N[C@@H]2CC(C)(C)Oc3ccc(OC)cc32)C1 ZINC000222616008 568520836 /nfs/dbraw/zinc/52/08/36/568520836.db2.gz WFIWMUDDEQDGAP-RHSMWYFYSA-N 0 0 410.536 2.475 40 0 HEABRN CS(=O)(=O)N(CC(=O)NCc1ccc2c(c1)OCO2)Cc1ccccc1Cl ZINC000222811675 568527076 /nfs/dbraw/zinc/52/70/76/568527076.db2.gz JKJZRZLYOFBQIB-UHFFFAOYSA-N 0 0 410.879 2.147 40 0 HEABRN CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(CC(N)=O)cc2)cc1 ZINC000222869319 568529065 /nfs/dbraw/zinc/52/90/65/568529065.db2.gz LLHVOJPTTPUTKV-UHFFFAOYSA-N 0 0 417.531 2.363 40 0 HEABRN O=C1Nc2ccc(F)cc2[C@@]12[C@@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]1[C@H]1CCCN12 ZINC000034389215 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