smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCCCN(CCOC)C(=O)Cc1csc(CN)n1 ZINC000719018676 952206592 /nfs/dbraw/zinc/20/65/92/952206592.db2.gz FKRAHEGBYKUKQQ-UHFFFAOYSA-N 0 1 301.412 0.656 10 0 DCAEMN Nc1nc2[nH]cnc2c(CCS(=O)(=O)c2ccccc2)n1 ZINC000090602159 185306255 /nfs/dbraw/zinc/30/62/55/185306255.db2.gz JPZKNWDYYJMRJA-UHFFFAOYSA-N 0 1 303.347 0.952 10 0 DCAEMN C[C@H](NCC(=O)NC(N)=O)c1cccc(N2CCCC2=O)c1 ZINC000181436615 199296815 /nfs/dbraw/zinc/29/68/15/199296815.db2.gz GHCVBWFDDJCQSY-JTQLQIEISA-N 0 1 304.350 0.659 10 0 DCAEMN NS(=O)(=O)c1ccc(CNC(=O)[C@@H]2CCCN2C2CC2)cc1 ZINC000279817749 215171753 /nfs/dbraw/zinc/17/17/53/215171753.db2.gz XXZJODSQPXURIG-AWEZNQCLSA-N 0 1 323.418 0.577 10 0 DCAEMN O=C(CCN1CCN(c2ccccn2)CC1)N[C@@H]1CCCOC1 ZINC000073451631 191318634 /nfs/dbraw/zinc/31/86/34/191318634.db2.gz JQMLJDDPZNWJMM-OAHLLOKOSA-N 0 1 318.421 0.889 10 0 DCAEMN C[C@H]1CN(C(=O)c2cc(C(N)=O)cn2C)CCN1CC(C)(C)O ZINC000188640799 200280099 /nfs/dbraw/zinc/28/00/99/200280099.db2.gz NPSGQRAXWNNHNB-NSHDSACASA-N 0 1 322.409 0.041 10 0 DCAEMN CNC(=O)c1ccc([C@H]2CCCCN2CC2(CO)COC2)n1C ZINC000328643594 291259971 /nfs/dbraw/zinc/25/99/71/291259971.db2.gz RMIJTCZOGHMJMY-CQSZACIVSA-N 0 1 321.421 0.921 10 0 DCAEMN C[N@@H+](CCN1CCCS1(=O)=O)C1(C(=O)[O-])CCCCC1 ZINC000566507764 291310126 /nfs/dbraw/zinc/31/01/26/291310126.db2.gz BFGQIPYXACPZHA-UHFFFAOYSA-N 0 1 304.412 0.741 10 0 DCAEMN C[C@H]1NC(=O)CC[C@@H]1NS(=O)(=O)c1c(F)cccc1F ZINC000282587611 217108871 /nfs/dbraw/zinc/10/88/71/217108871.db2.gz PUYBEPDJHOUAIB-XCBNKYQSSA-N 0 1 304.318 0.910 10 0 DCAEMN CC[C@H]1CN(CC(=O)NCc2ccco2)CCN1CCOC ZINC000105836001 194141349 /nfs/dbraw/zinc/14/13/49/194141349.db2.gz IESNOIITKMJXCX-AWEZNQCLSA-N 0 1 309.410 0.938 10 0 DCAEMN Cc1cccc(S(=O)(=O)N2CCC[N@@H+](CC(=O)[O-])CC2)c1 ZINC000061145388 184163299 /nfs/dbraw/zinc/16/32/99/184163299.db2.gz BQMBUFNIALNBQB-UHFFFAOYSA-N 0 1 312.391 0.776 10 0 DCAEMN COCCNC(=O)[C@@H]1CC[C@H]2[C@H](CCN2Cc2ccncc2)O1 ZINC000247847069 257116692 /nfs/dbraw/zinc/11/66/92/257116692.db2.gz NIKQFGHIJSOZTD-JYJNAYRXSA-N 0 1 319.405 0.966 10 0 DCAEMN COc1ccc(CC(=O)N2CC[C@@](O)(c3c[nH]nn3)C2)cc1F ZINC000284584407 131094301 /nfs/dbraw/zinc/09/43/01/131094301.db2.gz ITMQLRIAGJIREN-HNNXBMFYSA-N 0 1 320.324 0.615 10 0 DCAEMN O[C@@]1(c2c[nH]nn2)CCN(c2ncnc3cccc(F)c32)C1 ZINC000284587287 131095321 /nfs/dbraw/zinc/09/53/21/131095321.db2.gz PZZVGXDIRNSVNO-AWEZNQCLSA-N 0 1 300.297 0.985 10 0 DCAEMN O=C([C@H]1CNC(=O)C1)N1CCCN(Cc2ccccc2)CC1 ZINC000194862403 395810228 /nfs/dbraw/zinc/81/02/28/395810228.db2.gz ROIFIKOUFJRLPD-OAHLLOKOSA-N 0 1 301.390 0.857 10 0 DCAEMN O=C(c1ccc(-n2cnnn2)cc1)N1CCN2CCCC[C@@H]2C1 ZINC000195086826 395815986 /nfs/dbraw/zinc/81/59/86/395815986.db2.gz DVTMLCOREZLQQX-OAHLLOKOSA-N 0 1 312.377 0.973 10 0 DCAEMN CN(C)Cc1cc(CNC(=O)NCC(=O)NC2CC2)ccc1F ZINC000115694716 395840748 /nfs/dbraw/zinc/84/07/48/395840748.db2.gz OYSIGKWQDYGIRA-UHFFFAOYSA-N 0 1 322.384 0.965 10 0 DCAEMN Cc1ccc2c([n-]cc(C(=O)N3CCS(=O)CC3)c2=O)[nH+]1 ZINC000108896551 395794646 /nfs/dbraw/zinc/79/46/46/395794646.db2.gz AWNJLEMLFJTFNL-UHFFFAOYSA-N 0 1 305.359 0.848 10 0 DCAEMN CN1C(=O)N(CC(=O)N2CCNCC2)C(=O)C12CCCCC2 ZINC000237102828 395902762 /nfs/dbraw/zinc/90/27/62/395902762.db2.gz OFDMIYPHKQFAJF-UHFFFAOYSA-N 0 1 308.382 0.015 10 0 DCAEMN C[C@H]1CN(C(=O)NC[C@H]2CCN(C3CC3)C2)CCS1(=O)=O ZINC000126726312 395913237 /nfs/dbraw/zinc/91/32/37/395913237.db2.gz FRZNHKHFVXXWDC-NWDGAFQWSA-N 0 1 315.439 0.299 10 0 DCAEMN COC[C@@H](C)c1nc([O-])c(I)c(=O)[nH]1 ZINC000132185789 395926436 /nfs/dbraw/zinc/92/64/36/395926436.db2.gz DFXIDBMIWLCBIW-SCSAIBSYSA-N 0 1 310.091 0.830 10 0 DCAEMN CNC(=O)C1CCN(CC(=O)N2CCO[C@@H]3CCCC[C@H]32)CC1 ZINC000052329363 395862463 /nfs/dbraw/zinc/86/24/63/395862463.db2.gz ARJWDGJNXKFFQV-HUUCEWRRSA-N 0 1 323.437 0.614 10 0 DCAEMN CC[C@H](O)CN1CCN(CC(=O)NCc2ccc(F)cc2)CC1 ZINC000118857894 395865843 /nfs/dbraw/zinc/86/58/43/395865843.db2.gz RMONEPSCHZOLBT-INIZCTEOSA-N 0 1 323.412 0.830 10 0 DCAEMN CN(C)C[C@H](NC(=O)C(=O)Nc1ccn(C)n1)c1ccccc1 ZINC000119562336 395872475 /nfs/dbraw/zinc/87/24/75/395872475.db2.gz VYYMFBPMQGFINJ-ZDUSSCGKSA-N 0 1 315.377 0.778 10 0 DCAEMN NC(=O)CC1CCN(CC(=O)N2CCO[C@@H]3CCCC[C@@H]32)CC1 ZINC000052941483 395873545 /nfs/dbraw/zinc/87/35/45/395873545.db2.gz RMQCALGSLLCAGX-LSDHHAIUSA-N 0 1 323.437 0.744 10 0 DCAEMN C[C@@H]1CN(Cc2ccc(C(=O)N(C)C)[nH]2)C[C@H]1N1CCOCC1 ZINC000245692151 395934150 /nfs/dbraw/zinc/93/41/50/395934150.db2.gz BQKQYJCIGBSXFC-CZUORRHYSA-N 0 1 320.437 0.869 10 0 DCAEMN O=C(NC[C@@H]1C[C@@H](O)CN1Cc1ccccc1)C1=COCCO1 ZINC000245986430 395939383 /nfs/dbraw/zinc/93/93/83/395939383.db2.gz WFYSHGZHHTXAKF-LSDHHAIUSA-N 0 1 318.373 0.626 10 0 DCAEMN CCOCCCNC(=O)[C@@H](C)N1CCC[C@@H](Cn2cncn2)C1 ZINC000247014094 395963483 /nfs/dbraw/zinc/96/34/83/395963483.db2.gz CGWVOAACHRRNGQ-HUUCEWRRSA-N 0 1 323.441 0.921 10 0 DCAEMN C[C@H](O)CN1CCN(CC(=O)NCc2ccc(F)cc2)C[C@@H]1C ZINC000247223835 395970058 /nfs/dbraw/zinc/97/00/58/395970058.db2.gz QSCSMQFDKRXWCG-KBPBESRZSA-N 0 1 323.412 0.829 10 0 DCAEMN CC[C@@H]1CN(C(=O)Nc2ccc(=O)n(C)c2)CCN1C[C@H](C)O ZINC000247501544 395975339 /nfs/dbraw/zinc/97/53/39/395975339.db2.gz LSUMUIWUJRPUKX-GXTWGEPZSA-N 0 1 322.409 0.694 10 0 DCAEMN C[C@H](CO)NC(=O)N[C@H]1CCN(Cc2ccccn2)C[C@@H]1C ZINC000247542416 395975766 /nfs/dbraw/zinc/97/57/66/395975766.db2.gz RAELONGNDZZVIF-GUTXKFCHSA-N 0 1 306.410 0.972 10 0 DCAEMN C[C@H](O)CN1CCN(C(=O)Nc2ccc(=O)n(C)c2)C[C@@H]1C ZINC000247559622 395976789 /nfs/dbraw/zinc/97/67/89/395976789.db2.gz QQJSSUWPMVUYIT-RYUDHWBXSA-N 0 1 308.382 0.304 10 0 DCAEMN CN1CCO[C@H](CN[C@H](Cc2ccc(Cl)cc2)C(N)=O)C1 ZINC000248723173 395995491 /nfs/dbraw/zinc/99/54/91/395995491.db2.gz JBYSCQQDKXZXCZ-ZIAGYGMSSA-N 0 1 311.813 0.657 10 0 DCAEMN CS(=O)(=O)CCN(C(=O)[C@H]1CCCc2[nH]ncc21)C1CC1 ZINC000156116143 396061039 /nfs/dbraw/zinc/06/10/39/396061039.db2.gz CPIPBBFOTATELV-NSHDSACASA-N 0 1 311.407 0.865 10 0 DCAEMN CS(=O)(=O)N1CCCN(C[C@@H](O)CC2CCCC2)CC1 ZINC000249129903 396003387 /nfs/dbraw/zinc/00/33/87/396003387.db2.gz USSCGOKXVWYUSR-AWEZNQCLSA-N 0 1 304.456 0.895 10 0 DCAEMN Cn1cnc(S(=O)(=O)N2CCN3CCC[C@H]3C2)c1Cl ZINC000249701912 396011200 /nfs/dbraw/zinc/01/12/00/396011200.db2.gz ILNFZKMWQVGROG-VIFPVBQESA-N 0 1 304.803 0.542 10 0 DCAEMN CC1(C)[C@@H]2OCCC[C@@H]2[C@]1(N)C(=O)NCC(=O)N1CCCCC1 ZINC000261979409 396086809 /nfs/dbraw/zinc/08/68/09/396086809.db2.gz ZZMCXBKUJCALCE-QEORTHHSSA-N 0 1 323.437 0.648 10 0 DCAEMN COC[C@H](N)C(=O)N1CCC([C@@H]2c3ccccc3NC2=O)CC1 ZINC000262269083 396116710 /nfs/dbraw/zinc/11/67/10/396116710.db2.gz KGCMJEIAYLZGLX-DZGCQCFKSA-N 0 1 317.389 0.935 10 0 DCAEMN CCC[C@@](C)([NH3+])C(=O)N1CCN(C(=O)[C@@H]2CCC[N@H+]2C)CC1 ZINC000262292452 396118748 /nfs/dbraw/zinc/11/87/48/396118748.db2.gz HSAPDBRDPYZEMN-XJKSGUPXSA-N 0 1 310.442 0.269 10 0 DCAEMN CC(C)[C@H](NC(=O)C[C@H]1COCCN1)c1nnc2ccccn21 ZINC000262425415 396139088 /nfs/dbraw/zinc/13/90/88/396139088.db2.gz SEJUHQCTUKLCFA-WFASDCNBSA-N 0 1 317.393 0.921 10 0 DCAEMN CN(CC(=O)N1CCNCC1)Cc1nc(-c2ccco2)no1 ZINC000261914036 396078830 /nfs/dbraw/zinc/07/88/30/396078830.db2.gz GPNKRQAESLMCAQ-UHFFFAOYSA-N 0 1 305.338 0.193 10 0 DCAEMN CC[N@@H+](CC(=O)[O-])C1CC(NC(=O)COc2ccc(O)cc2)C1 ZINC000262737134 396177363 /nfs/dbraw/zinc/17/73/63/396177363.db2.gz VQNBTJMNDLIYTK-UHFFFAOYSA-N 0 1 322.361 0.825 10 0 DCAEMN CC[C@H]1CN(C(=O)NCC(C)(C)OC)CCN1C[C@@H](C)O ZINC000181860114 396243266 /nfs/dbraw/zinc/24/32/66/396243266.db2.gz UWWMDGYPIKAWLC-OLZOCXBDSA-N 0 1 301.431 0.898 10 0 DCAEMN COc1cc(CN[C@H](C)CS(C)(=O)=O)cc2c1OCCO2 ZINC000078639069 396250976 /nfs/dbraw/zinc/25/09/76/396250976.db2.gz BDRRVBPVOLNHLH-SNVBAGLBSA-N 0 1 315.391 0.989 10 0 DCAEMN CCN(CC1CC1)S(=O)(=O)NC[C@@H]1CCCN1CCOC ZINC000183876720 396276601 /nfs/dbraw/zinc/27/66/01/396276601.db2.gz QINTZKSZONUHHA-AWEZNQCLSA-N 0 1 319.471 0.664 10 0 DCAEMN C[C@@H]1OCC[C@H]1S(=O)(=O)N(C)CCCN1CCN(C)CC1 ZINC000184428386 396295360 /nfs/dbraw/zinc/29/53/60/396295360.db2.gz OSUBPNXFGOZOBB-UONOGXRCSA-N 0 1 319.471 0.063 10 0 DCAEMN CNC(=O)c1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1 ZINC000185694574 396333340 /nfs/dbraw/zinc/33/33/40/396333340.db2.gz CAWYYVLYULDBBJ-UHFFFAOYSA-N 0 1 306.347 0.945 10 0 DCAEMN CN1CCN(c2cc(C(=O)NC(C)(C)CC(N)=O)ccn2)CC1 ZINC000186264588 396346993 /nfs/dbraw/zinc/34/69/93/396346993.db2.gz BOTRBGTYGWEXHG-UHFFFAOYSA-N 0 1 319.409 0.217 10 0 DCAEMN COc1cccc(NC(=O)C(=O)N2CCN3CCC2CC3)c1 ZINC000189793405 396399482 /nfs/dbraw/zinc/39/94/82/396399482.db2.gz OWCGUPVBVXXCSF-UHFFFAOYSA-N 0 1 303.362 0.940 10 0 DCAEMN O=C(NC[C@H](O)CN1CCOCC1)c1[nH]nc2c1CCCCC2 ZINC000190101421 396402353 /nfs/dbraw/zinc/40/23/53/396402353.db2.gz RIOLFZUZFOFDFA-LBPRGKRZSA-N 0 1 322.409 0.102 10 0 DCAEMN CCc1n[nH]c(C2CCN(Cc3nc(N)nc(N)n3)CC2)n1 ZINC000190683040 396410606 /nfs/dbraw/zinc/41/06/06/396410606.db2.gz RDQJERGIASOIPI-UHFFFAOYSA-N 0 1 303.374 0.096 10 0 DCAEMN CCc1nnc(C2CCN(Cc3nc(N)nc(N)n3)CC2)[nH]1 ZINC000190683040 396410610 /nfs/dbraw/zinc/41/06/10/396410610.db2.gz RDQJERGIASOIPI-UHFFFAOYSA-N 0 1 303.374 0.096 10 0 DCAEMN C[C@H]1C(=O)NCCCN1C(=O)NCCCCN1CCOCC1 ZINC000191246346 396417408 /nfs/dbraw/zinc/41/74/08/396417408.db2.gz AHBFUVQDLKZHFY-ZDUSSCGKSA-N 0 1 312.414 0.019 10 0 DCAEMN Cc1nc([C@@H]2CN([C@@H](C)c3nnnn3C3CC3)CCO2)n[nH]1 ZINC000192045638 396429443 /nfs/dbraw/zinc/42/94/43/396429443.db2.gz DODONDIPZHXABD-KWQFWETISA-N 0 1 304.358 0.569 10 0 DCAEMN C[C@H](N[C@@H]1CCCN(c2ccn(C)n2)C1=O)c1ccnn1C ZINC000193009831 396442292 /nfs/dbraw/zinc/44/22/92/396442292.db2.gz XMPBPEFXVXWTDP-NWDGAFQWSA-N 0 1 302.382 1.000 10 0 DCAEMN CO[C@@H]1CN(C(=O)CN(C)c2ncnc3[nH]cnc32)CC[C@@H]1C ZINC000187892252 396375795 /nfs/dbraw/zinc/37/57/95/396375795.db2.gz BBEPBCHYNUUODR-WDEREUQCSA-N 0 1 318.381 0.673 10 0 DCAEMN CC(C)c1nc2c([nH]1)CC[C@H](C(=O)N[C@H]1CC(=O)N(C)C1)C2 ZINC000372465882 396519647 /nfs/dbraw/zinc/51/96/47/396519647.db2.gz SKAYIPNLZGJGBY-QWRGUYRKSA-N 0 1 304.394 0.985 10 0 DCAEMN COC[C@@H](NC(=O)C(=O)N[C@@H](C)Cc1cc(C)[nH]n1)C(C)C ZINC000562272730 396654543 /nfs/dbraw/zinc/65/45/43/396654543.db2.gz IAYLLYVQSLRMMI-GXFFZTMASA-N 0 1 310.398 0.553 10 0 DCAEMN CCN(CC)C(=O)[C@@H]1CCCN1C(=O)[C@H]1CCc2[nH]nnc2C1 ZINC000329056852 396837825 /nfs/dbraw/zinc/83/78/25/396837825.db2.gz YCYMZZLZUVZUEK-FZMZJTMJSA-N 0 1 319.409 0.769 10 0 DCAEMN CCN(CC)C(=O)[C@@H]1CCCN1C(=O)[C@H]1CCc2nn[nH]c2C1 ZINC000329056852 396837830 /nfs/dbraw/zinc/83/78/30/396837830.db2.gz YCYMZZLZUVZUEK-FZMZJTMJSA-N 0 1 319.409 0.769 10 0 DCAEMN CC(C)c1nc2c([nH]1)CC[C@H](C(=O)N1CCN(C)C(=O)C1)C2 ZINC000377297697 397063311 /nfs/dbraw/zinc/06/33/11/397063311.db2.gz KVQCXQQZMSMAQP-NSHDSACASA-N 0 1 304.394 0.939 10 0 DCAEMN C[N@H+](Cc1ccccc1)C[C@@H](N)C(=O)NCC1(C(=O)[O-])CCC1 ZINC000630575528 397050560 /nfs/dbraw/zinc/05/05/60/397050560.db2.gz OMFHJVDIGVLQSC-CQSZACIVSA-N 0 1 319.405 0.817 10 0 DCAEMN CN(Cc1ccccc1)C[C@@H]([NH3+])C(=O)NCC1(C(=O)[O-])CCC1 ZINC000630575528 397050564 /nfs/dbraw/zinc/05/05/64/397050564.db2.gz OMFHJVDIGVLQSC-CQSZACIVSA-N 0 1 319.405 0.817 10 0 DCAEMN CC(=O)N1CCC[C@@H]1C(=O)NC[C@H](C(C)C)N1CCN(C)CC1 ZINC000631269499 397196805 /nfs/dbraw/zinc/19/68/05/397196805.db2.gz JDCCIYKJRQQNHU-HZPDHXFCSA-N 0 1 324.469 0.386 10 0 DCAEMN Cc1nc([C@@H]2CCCCN2Cc2cc(=O)n(C)c(=O)n2C)n[nH]1 ZINC000407952285 397334556 /nfs/dbraw/zinc/33/45/56/397334556.db2.gz SEJQBRWZQKJZEH-LBPRGKRZSA-N 0 1 318.381 0.238 10 0 DCAEMN CCOC(=O)C1(C(=O)N2C[C@H](C)N(C)C[C@@H]2C)CCOCC1 ZINC000408077255 397346360 /nfs/dbraw/zinc/34/63/60/397346360.db2.gz VKUMAQDZFOMUJS-STQMWFEESA-N 0 1 312.410 0.897 10 0 DCAEMN C[C@@H]1CC[C@H](C(N)=O)CN1CC(=O)N1CCO[C@@H]2CCCC[C@H]21 ZINC000408065032 397346395 /nfs/dbraw/zinc/34/63/95/397346395.db2.gz XHCKOWIQKZAKGZ-LXTVHRRPSA-N 0 1 323.437 0.742 10 0 DCAEMN O=C(CN1CC[C@@H](c2ccccc2)[C@@H](CO)C1)N1CCNC1=O ZINC000367530216 397402816 /nfs/dbraw/zinc/40/28/16/397402816.db2.gz BNBQKUKDGBKQLY-CABCVRRESA-N 0 1 317.389 0.636 10 0 DCAEMN CC1(C)C[C@H]1NC(=O)N[C@H]1CCN(CCN2CCOCC2)C1 ZINC000604644061 397646400 /nfs/dbraw/zinc/64/64/00/397646400.db2.gz QFRQCTMAKRRFDK-UONOGXRCSA-N 0 1 310.442 0.491 10 0 DCAEMN C[C@]1(C(=O)NCc2nn[nH]n2)CCCN1C(=O)c1ccccc1 ZINC000604867735 397656145 /nfs/dbraw/zinc/65/61/45/397656145.db2.gz HFDAHPRRXBOZIJ-OAHLLOKOSA-N 0 1 314.349 0.511 10 0 DCAEMN NC(=O)C1CCN(CC(=O)N2CCC[C@@H](C(F)(F)F)C2)CC1 ZINC000076431301 158065116 /nfs/dbraw/zinc/06/51/16/158065116.db2.gz HRFHRQLCUKDENX-LLVKDONJSA-N 0 1 321.343 0.985 10 0 DCAEMN Cc1nnc(CN2CCN(C[C@H]3CN(C(C)C)CCO3)CC2)o1 ZINC000105845657 158130237 /nfs/dbraw/zinc/13/02/37/158130237.db2.gz KYYFPNFWIGKOMR-HNNXBMFYSA-N 0 1 323.441 0.605 10 0 DCAEMN COC(=O)CNC(=O)[C@H](C)N1CCC(Cn2cccn2)CC1 ZINC000105886889 158132206 /nfs/dbraw/zinc/13/22/06/158132206.db2.gz JLUSAFMPPDPKRG-LBPRGKRZSA-N 0 1 308.382 0.273 10 0 DCAEMN C[C@@H](CN1CCN(C)CC1)NS(=O)(=O)N1CCC[C@H](C)C1 ZINC000106895134 158134836 /nfs/dbraw/zinc/13/48/36/158134836.db2.gz YTOYETGYCBUUCD-KBPBESRZSA-N 0 1 318.487 0.189 10 0 DCAEMN O=S(=O)(N[C@@H]1CCc2ncnn2C1)c1c(F)cccc1F ZINC000113298502 158146788 /nfs/dbraw/zinc/14/67/88/158146788.db2.gz ZFXRYLCGLUQXDB-MRVPVSSYSA-N 0 1 314.317 0.850 10 0 DCAEMN C[C@@H]1c2ccccc2O[C@H]1C(=O)NCCN1CCN(C)CC1 ZINC000117748041 158173259 /nfs/dbraw/zinc/17/32/59/158173259.db2.gz BAECQSMCFCPPEW-CZUORRHYSA-N 0 1 303.406 0.915 10 0 DCAEMN CCS(=O)(=O)NCCN1CCC[C@@H](Cc2nccn2C)C1 ZINC000123644580 158233223 /nfs/dbraw/zinc/23/32/23/158233223.db2.gz RCEJOZQACYAWBS-ZDUSSCGKSA-N 0 1 314.455 0.614 10 0 DCAEMN Cc1ccc2c([O-])c(C(=O)NC[C@](C)(O)C[NH+](C)C)cnc2n1 ZINC000123809106 158234371 /nfs/dbraw/zinc/23/43/71/158234371.db2.gz ICTDEMXPODJGIV-INIZCTEOSA-N 0 1 318.377 0.686 10 0 DCAEMN C[C@@](O)(CNC(=O)c1ccc(F)cc1O)CN1CCOCC1 ZINC000124013067 158236397 /nfs/dbraw/zinc/23/63/97/158236397.db2.gz ZREMFMRUOCCBLA-OAHLLOKOSA-N 0 1 312.341 0.344 10 0 DCAEMN C[C@H]1CN(C2CCN(C(=O)[C@@H]3CC(=O)N(C)C3)CC2)CCO1 ZINC000124264229 158239934 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C[C@@H](CN1CCN(C)CC1)NC(=O)C[C@@H]1CCCCNC1=O ZINC000332745327 159212461 /nfs/dbraw/zinc/21/24/61/159212461.db2.gz DFWFBZYSAAWYRG-KBPBESRZSA-N 0 1 310.442 0.045 10 0 DCAEMN CN(C(=O)C1CCN(Cc2cccnc2)CC1)[C@@H]1COC[C@H]1O ZINC000367457260 159338890 /nfs/dbraw/zinc/33/88/90/159338890.db2.gz UEUICYQMYBXGRY-HZPDHXFCSA-N 0 1 319.405 0.512 10 0 DCAEMN CCS(=O)(=O)NCCCN1C[C@]2(CCOC2)OC(C)(C)C1 ZINC000368448330 159395405 /nfs/dbraw/zinc/39/54/05/159395405.db2.gz ZOKZSHXCVYAMCZ-AWEZNQCLSA-N 0 1 320.455 0.586 10 0 DCAEMN Cc1ccc2c([n-]cc(C(=O)N3CC(=O)N(C)[C@H](C)C3)c2=O)[nH+]1 ZINC000407974343 160000948 /nfs/dbraw/zinc/00/09/48/160000948.db2.gz SXUPZHUMLQRGQI-SNVBAGLBSA-N 0 1 314.345 0.947 10 0 DCAEMN CCn1cc(S(=O)(=O)N2CCC[C@H](c3nc[nH]n3)C2)nc1C ZINC000408058607 160025698 /nfs/dbraw/zinc/02/56/98/160025698.db2.gz KLSAQXPCZNJAMK-NSHDSACASA-N 0 1 324.410 0.898 10 0 DCAEMN COC(=O)c1cc(C(=O)N2CCO[C@H]3CCN(C)C[C@H]32)no1 ZINC000408059361 160025764 /nfs/dbraw/zinc/02/57/64/160025764.db2.gz AWGBWRIMGAOWCG-MNOVXSKESA-N 0 1 309.322 0.006 10 0 DCAEMN C[C@@H](C(=O)NC(=O)NCC(F)(F)F)N1CC[C@@H](C)[C@H](O)C1 ZINC000408093381 160034161 /nfs/dbraw/zinc/03/41/61/160034161.db2.gz VHZHWXFOCHEZSJ-HRDYMLBCSA-N 0 1 311.304 0.466 10 0 DCAEMN O=C(N[C@@H]1CCc2n[nH]cc2C1)N1CCC[C@H](c2nc[nH]n2)C1 ZINC000408353877 160090481 /nfs/dbraw/zinc/09/04/81/160090481.db2.gz DZEUDHMIZMQPPG-CMPLNLGQSA-N 0 1 315.381 0.974 10 0 DCAEMN Cc1nc(C)n(C[C@H]2CN(C(=O)[C@@H]3CCCN3C)CCO2)n1 ZINC000408374521 160094398 /nfs/dbraw/zinc/09/43/98/160094398.db2.gz LRKHHFUFAILQGT-KGLIPLIRSA-N 0 1 307.398 0.217 10 0 DCAEMN CC(C)N1C[C@H](NC(=O)N2CCC[C@@H](c3nc[nH]n3)C2)CC1=O ZINC000408380892 160096142 /nfs/dbraw/zinc/09/61/42/160096142.db2.gz DQQGAJFIYQPGTN-VXGBXAGGSA-N 0 1 320.397 0.703 10 0 DCAEMN CC(C)NS(=O)(=O)N1CCN(CC[C@@H]2CCCCO2)CC1 ZINC000408459850 160112998 /nfs/dbraw/zinc/11/29/98/160112998.db2.gz ZMKUWZJYKDJKKS-AWEZNQCLSA-N 0 1 319.471 0.806 10 0 DCAEMN 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ZINC000185031470 396315197 /nfs/dbraw/zinc/31/51/97/396315197.db2.gz ADKRUGMKMIJWAV-ONGXEEELSA-N 0 1 315.399 0.216 10 0 DCAEMN CC(C)OCCCNC(=O)N1CCN(C[C@@H](C)O)[C@@H](C)C1 ZINC000185218176 396321944 /nfs/dbraw/zinc/32/19/44/396321944.db2.gz RHHDYFTYTWIRMB-UONOGXRCSA-N 0 1 301.431 0.898 10 0 DCAEMN CCOCCONC(=O)N1CC[C@H](N2CCN(CC)CC2)C1 ZINC000186012057 396339390 /nfs/dbraw/zinc/33/93/90/396339390.db2.gz BRTQQXGXHYFFSR-AWEZNQCLSA-N 0 1 314.430 0.376 10 0 DCAEMN CNC(=O)[C@H](NC(=O)c1ccc(-c2nnc[nH]2)cc1)C(C)C ZINC000186199314 396344677 /nfs/dbraw/zinc/34/46/77/396344677.db2.gz OVQHAZRCPSDZFE-GFCCVEGCSA-N 0 1 301.350 0.972 10 0 DCAEMN Cc1nnc2ccc(C(=O)N3CCO[C@H]4CCN(C)C[C@H]43)cn12 ZINC000285853305 396357978 /nfs/dbraw/zinc/35/79/78/396357978.db2.gz QJTPHRDQBCVRRN-KGLIPLIRSA-N 0 1 315.377 0.583 10 0 DCAEMN CCn1cc(NC(=O)C(=O)N2CCN3CCC2CC3)ccc1=O ZINC000189802699 396399640 /nfs/dbraw/zinc/39/96/40/396399640.db2.gz SSHREWRBOGOXRN-UHFFFAOYSA-N 0 1 318.377 0.113 10 0 DCAEMN CS(=O)(=O)N1CCCN(C[C@H](O)CC2CCCC2)CC1 ZINC000190322356 396405364 /nfs/dbraw/zinc/40/53/64/396405364.db2.gz USSCGOKXVWYUSR-CQSZACIVSA-N 0 1 304.456 0.895 10 0 DCAEMN Cc1nc([C@@H]2CN(c3ncnc4onc(C)c43)CCO2)n[nH]1 ZINC000192480455 396431514 /nfs/dbraw/zinc/43/15/14/396431514.db2.gz XVGHZLUPCKTOQZ-VIFPVBQESA-N 0 1 301.310 0.931 10 0 DCAEMN C[C@@H]1CN(C)C[C@H](C)N1C(=O)CN1c2ccccc2OCC1=O ZINC000270065593 396460513 /nfs/dbraw/zinc/46/05/13/396460513.db2.gz GAZPWDOJHBWFEM-BETUJISGSA-N 0 1 317.389 0.963 10 0 DCAEMN C[N@H+](Cc1ccccc1)C[C@H](N)C(=O)N1CCCC[C@H]1C(=O)[O-] ZINC000630572110 397050801 /nfs/dbraw/zinc/05/08/01/397050801.db2.gz ZXJUGNFSKBHGRA-GJZGRUSLSA-N 0 1 319.405 0.911 10 0 DCAEMN CN(Cc1ccccc1)C[C@H]([NH3+])C(=O)N1CCCC[C@H]1C(=O)[O-] ZINC000630572110 397050807 /nfs/dbraw/zinc/05/08/07/397050807.db2.gz ZXJUGNFSKBHGRA-GJZGRUSLSA-N 0 1 319.405 0.911 10 0 DCAEMN COCc1cncc(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)OC)c1 ZINC000613237281 397226096 /nfs/dbraw/zinc/22/60/96/397226096.db2.gz KIESYDGEWALZDM-ZDUSSCGKSA-N 0 1 318.333 0.465 10 0 DCAEMN CC(C)(NS(=O)(=O)C[C@H]1CNCCO1)c1nccs1 ZINC000394083272 397308695 /nfs/dbraw/zinc/30/86/95/397308695.db2.gz MDULFQJNAIINOP-SECBINFHSA-N 0 1 305.425 0.286 10 0 DCAEMN COCCN1CCC[C@H](Nc2cnn(C)c(=O)c2Cl)C1 ZINC000399507135 397314854 /nfs/dbraw/zinc/31/48/54/397314854.db2.gz LQUBRYNALFIBGJ-JTQLQIEISA-N 0 1 300.790 0.956 10 0 DCAEMN Cc1scc(CNS(=O)(=O)C[C@@H]2CNCCO2)c1C ZINC000399974009 397314908 /nfs/dbraw/zinc/31/49/08/397314908.db2.gz CIASLCMERXTKDV-LBPRGKRZSA-N 0 1 304.437 0.773 10 0 DCAEMN CCCN(CCC)S(=O)(=O)N1CC[C@H]2OCCN[C@@H]2C1 ZINC000404150230 397328484 /nfs/dbraw/zinc/32/84/84/397328484.db2.gz LRWLAENLVDZROG-CHWSQXEVSA-N 0 1 305.444 0.416 10 0 DCAEMN O=C(c1cc(Br)c[nH]1)N1CC[C@@H]2OCCN[C@H]2C1 ZINC000404222436 397329694 /nfs/dbraw/zinc/32/96/94/397329694.db2.gz LQZIZDLJUYVUGE-QWRGUYRKSA-N 0 1 314.183 0.980 10 0 DCAEMN Cn1cccc1[C@H]1COCCN1C(=O)[C@H]1CCc2[nH]nnc2C1 ZINC000367160307 397398016 /nfs/dbraw/zinc/39/80/16/397398016.db2.gz ZVLIDMPETUIAJG-XHDPSFHLSA-N 0 1 315.377 0.848 10 0 DCAEMN Cn1cccc1[C@H]1COCCN1C(=O)[C@H]1CCc2nn[nH]c2C1 ZINC000367160307 397398023 /nfs/dbraw/zinc/39/80/23/397398023.db2.gz ZVLIDMPETUIAJG-XHDPSFHLSA-N 0 1 315.377 0.848 10 0 DCAEMN COCCN1CN(C(=O)NCCN2CC=C(C)CC2)CC1=O ZINC000579378683 397562327 /nfs/dbraw/zinc/56/23/27/397562327.db2.gz XQIIIZMWOYQRJI-UHFFFAOYSA-N 0 1 310.398 0.096 10 0 DCAEMN CO[C@H]1C[C@@H](CN(C)S(=O)(=O)N2CCC(C)CC2)N(C)C1 ZINC000408027191 286092570 /nfs/dbraw/zinc/09/25/70/286092570.db2.gz LZCXZVDYLHJGOJ-KBPBESRZSA-N 0 1 319.471 0.614 10 0 DCAEMN CN(C)CC(=O)N1CCN(C(=O)CCc2ccccc2O)CC1 ZINC000068063507 158040222 /nfs/dbraw/zinc/04/02/22/158040222.db2.gz XKCTVIAUBWNKPE-UHFFFAOYSA-N 0 1 319.405 0.557 10 0 DCAEMN CC1(C)NC(=O)N(CCN2CCC[C@H](n3cncn3)C2)C1=O ZINC000105898760 158132521 /nfs/dbraw/zinc/13/25/21/158132521.db2.gz LDTUHAJYBFRVEN-NSHDSACASA-N 0 1 306.370 0.245 10 0 DCAEMN CCCC(=O)NCC(=O)N1CCN(CCOCC)[C@H](CC)C1 ZINC000116771173 158167492 /nfs/dbraw/zinc/16/74/92/158167492.db2.gz JYWXAXKTIFDHCZ-CQSZACIVSA-N 0 1 313.442 0.862 10 0 DCAEMN CC[C@H](O)CN1CCN(CC(=O)NC(C2CC2)C2CC2)CC1 ZINC000118858457 158179808 /nfs/dbraw/zinc/17/98/08/158179808.db2.gz CDUDSLAIHBJYAL-HNNXBMFYSA-N 0 1 309.454 0.680 10 0 DCAEMN Cn1nccc1CCC(=O)N1CCC[C@@H](CN2CCOCC2)C1 ZINC000124149905 158238306 /nfs/dbraw/zinc/23/83/06/158238306.db2.gz PZOXGKYDFXFFEF-HNNXBMFYSA-N 0 1 320.437 0.924 10 0 DCAEMN CCS(=O)(=O)NCCC[N@@H+]1CCC[C@@H]1Cn1cc[nH+]c1C ZINC000133444128 158319593 /nfs/dbraw/zinc/31/95/93/158319593.db2.gz FAPXUORFZOBBMB-CQSZACIVSA-N 0 1 314.455 0.985 10 0 DCAEMN O=C(N[C@H]1CCCOC1)N1CCC(CN2CCOCC2)CC1 ZINC000171615036 158384564 /nfs/dbraw/zinc/38/45/64/158384564.db2.gz KMFVPVYIZHVQRE-HNNXBMFYSA-N 0 1 311.426 0.919 10 0 DCAEMN CC[N@@H+](CC(=O)[O-])C1CC(NC(=O)CN2CCSC2=O)C1 ZINC000262726670 158836764 /nfs/dbraw/zinc/83/67/64/158836764.db2.gz SVDQEWPMMFTTCA-UHFFFAOYSA-N 0 1 315.395 0.209 10 0 DCAEMN C[C@@H]1CN(C2CCN(C(=O)[C@]3(O)CCSC3)CC2)CCO1 ZINC000328968946 159047748 /nfs/dbraw/zinc/04/77/48/159047748.db2.gz NZNCPVFFCFCSAV-DOMZBBRYSA-N 0 1 314.451 0.566 10 0 DCAEMN CC(C)[C@@H]1CN(C(=O)c2cn([C@H]3CCOC3)nn2)CCN1C ZINC000330199499 159149516 /nfs/dbraw/zinc/14/95/16/159149516.db2.gz VNIXEWWAAINZQN-JSGCOSHPSA-N 0 1 307.398 0.652 10 0 DCAEMN C[C@H]1CN(C2CCN(C(=O)N[C@H]3CC(=O)N(C)C3)CC2)CCO1 ZINC000332965469 159218397 /nfs/dbraw/zinc/21/83/97/159218397.db2.gz NAPONRVAHHCCST-STQMWFEESA-N 0 1 324.425 0.112 10 0 DCAEMN Cc1cc([C@H]2CCCN(C(=O)CS(=O)(=O)N(C)C)C2)n[nH]1 ZINC000407980433 160001666 /nfs/dbraw/zinc/00/16/66/160001666.db2.gz ISQNVOVGVJHACI-NSHDSACASA-N 0 1 314.411 0.316 10 0 DCAEMN COc1ccnc(N2CCN(C(=O)[C@H]3COCCN3C)CC2)c1 ZINC000408037795 160019473 /nfs/dbraw/zinc/01/94/73/160019473.db2.gz HOTLBWZLHQPCKX-CQSZACIVSA-N 0 1 320.393 0.069 10 0 DCAEMN CN1CC[C@H]2OCCN(C(=O)c3ccc(NC(N)=O)cc3)[C@H]2C1 ZINC000408043887 160021228 /nfs/dbraw/zinc/02/12/28/160021228.db2.gz 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160098534 /nfs/dbraw/zinc/09/85/34/160098534.db2.gz NSEOTCNJDFLGSP-HZSPNIEDSA-N 0 1 305.426 0.967 10 0 DCAEMN CC[C@@H](O)CN1CCN([C@@H](C(=O)OC)c2cccnc2)CC1 ZINC000153981320 286943607 /nfs/dbraw/zinc/94/36/07/286943607.db2.gz LYSUNLNKDWDRDS-HUUCEWRRSA-N 0 1 307.394 0.684 10 0 DCAEMN C[C@@H]1CN(C)C[C@H](C)N1C(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O ZINC000245934841 287074297 /nfs/dbraw/zinc/07/42/97/287074297.db2.gz RLAIOUWDZCROOA-XJFOESAGSA-N 0 1 321.421 0.713 10 0 DCAEMN C[C@@H]1CN(S(=O)(=O)NCCN2CCCC[C@@H]2C)[C@@H](C)CO1 ZINC000246269263 287080418 /nfs/dbraw/zinc/08/04/18/287080418.db2.gz UVOLPJDPLNTXIE-MELADBBJSA-N 0 1 319.471 0.804 10 0 DCAEMN C[C@H](O)CN1CCN(C(=O)CCCCc2c[nH]nn2)C[C@H]1C ZINC000248490479 287098065 /nfs/dbraw/zinc/09/80/65/287098065.db2.gz NMAFLMRSEMKTJB-OLZOCXBDSA-N 0 1 309.414 0.431 10 0 DCAEMN CC[C@H]1CN(C(=O)NCC(C)(C)OC)CC[N@H+]1C[C@H](C)O ZINC000248503314 287098083 /nfs/dbraw/zinc/09/80/83/287098083.db2.gz UWWMDGYPIKAWLC-STQMWFEESA-N 0 1 301.431 0.898 10 0 DCAEMN 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/nfs/dbraw/zinc/41/82/91/416418291.db2.gz XTZXLNRZLCHRLH-CYBMUJFWSA-N 0 1 306.362 0.978 10 0 DCAEMN CN(CC(=O)NCCOCC1CCC1)c1ncnc2[nH]cnc21 ZINC000583598445 416475091 /nfs/dbraw/zinc/47/50/91/416475091.db2.gz ODGKZLUVFKJXTB-UHFFFAOYSA-N 0 1 318.381 0.722 10 0 DCAEMN CN(C[C@@H]1C[C@H](F)CN1Cc1cncnc1)[C@@H]1CCN(C)C1=O ZINC000583622216 416480475 /nfs/dbraw/zinc/48/04/75/416480475.db2.gz ZXRBZHZLUSQZDT-SOUVJXGZSA-N 0 1 321.400 0.552 10 0 DCAEMN COCCn1cc(CN2CC[C@@H](N3CCOCC3)[C@H]2C)cn1 ZINC000365654568 416607639 /nfs/dbraw/zinc/60/76/39/416607639.db2.gz RPCYFEWHLUPAGO-GDBMZVCRSA-N 0 1 308.426 0.825 10 0 DCAEMN Cc1[nH]nc2ncc(C(=O)N3CCC[C@@H](c4nn[nH]n4)C3)cc12 ZINC000557481493 416735291 /nfs/dbraw/zinc/73/52/91/416735291.db2.gz NCHXFVAEGVVCAF-SECBINFHSA-N 0 1 312.337 0.799 10 0 DCAEMN O=C(CN(CCO)C1CCOCC1)Nc1ccc2c(c1)OCO2 ZINC000444777017 416868466 /nfs/dbraw/zinc/86/84/66/416868466.db2.gz NPTQLVBYYDHMCM-UHFFFAOYSA-N 0 1 322.361 0.827 10 0 DCAEMN C[C@H](C(=O)N1CCN(C2CCCC2)CC1)n1cnc(C#N)n1 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ZINC000491603380 272102601 /nfs/dbraw/zinc/10/26/01/272102601.db2.gz CBKQVPYZZSPMAR-VIFPVBQESA-N 0 1 318.381 0.700 10 0 DCAEMN C[N-]S(=O)(=O)c1ccc(C(=O)N[C@@H]2CC[NH2+]CC2(C)C)o1 ZINC000515300414 287651791 /nfs/dbraw/zinc/65/17/91/287651791.db2.gz FXLYFGDGZFEKEG-SNVBAGLBSA-N 0 1 315.395 0.306 10 0 DCAEMN O=C([C@@H]1CC(=O)N(c2cn[nH]c2)C1)N1CCCN(C2CC2)CC1 ZINC000178169828 275003368 /nfs/dbraw/zinc/00/33/68/275003368.db2.gz PSAQXWFCMXCBFL-GFCCVEGCSA-N 0 1 317.393 0.459 10 0 DCAEMN C[C@H](O)CN1CCN(CC(=O)N2C[C@H](C)C[C@@H](C)C2)C[C@@H]1C ZINC000247072828 278294224 /nfs/dbraw/zinc/29/42/24/278294224.db2.gz GPXGQVVFFSAJIJ-WCVJEAGWSA-N 0 1 311.470 0.878 10 0 DCAEMN CC(=O)NC[C@H]1CN(C(=O)NCCN2CC=C(C)CC2)CCO1 ZINC000547296661 288036008 /nfs/dbraw/zinc/03/60/08/288036008.db2.gz HGMNVYIOEYSMAA-HNNXBMFYSA-N 0 1 324.425 0.185 10 0 DCAEMN Cc1nc([C@H]2CN(C(=O)[C@H]3CCCc4nc[nH]c43)CCO2)n[nH]1 ZINC000548091791 288110695 /nfs/dbraw/zinc/11/06/95/288110695.db2.gz BIYSJRRRZPPVGR-CMPLNLGQSA-N 0 1 316.365 0.856 10 0 DCAEMN C[C@@H](NC(=O)c1ccccc1)C(=O)N(C)C[C@H](C)c1nn[nH]n1 ZINC000548467047 288146633 /nfs/dbraw/zinc/14/66/33/288146633.db2.gz RULICTKTKMKOMK-WDEREUQCSA-N 0 1 316.365 0.580 10 0 DCAEMN CN1CC[C@@H]2OCCN(CC(=O)NC(=O)NC(C)(C)C)[C@@H]2C1 ZINC000408039265 290167773 /nfs/dbraw/zinc/16/77/73/290167773.db2.gz UJHJQESTNWJUID-NEPJUHHUSA-N 0 1 312.414 0.016 10 0 DCAEMN C[C@H](CN1CCOCC1)NC(=O)[C@H](Cc1ccccc1)N(C)C ZINC000106431974 298643195 /nfs/dbraw/zinc/64/31/95/298643195.db2.gz IELFAVUCLWLYQI-WBVHZDCISA-N 0 1 319.449 0.996 10 0 DCAEMN C[C@H](CN1CCN(C)CC1)NC(=O)c1cn2ccnc2s1 ZINC000188458945 333046660 /nfs/dbraw/zinc/04/66/60/333046660.db2.gz QTNKRQBMCBRNED-LLVKDONJSA-N 0 1 307.423 0.762 10 0 DCAEMN CC(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCCc1nc[nH]n1 ZINC000584539476 337359393 /nfs/dbraw/zinc/35/93/93/337359393.db2.gz SVLVEIGRBFWHSH-CQSZACIVSA-N 0 1 313.361 0.437 10 0 DCAEMN C[C@H]1CN(CC(=O)NCCN2CCc3ccccc32)CC[C@@H]1O ZINC000186884328 533913142 /nfs/dbraw/zinc/91/31/42/533913142.db2.gz 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/nfs/dbraw/zinc/36/79/45/396367945.db2.gz YIAOPKOMTVGOEE-ZIAGYGMSSA-N 0 1 301.350 0.503 10 0 DCAEMN CCO[C@H]1C[C@H](NC(=O)CCc2nc[nH]n2)C12CCOCC2 ZINC000186462134 396350663 /nfs/dbraw/zinc/35/06/63/396350663.db2.gz LERMXCSVJCOVBU-RYUDHWBXSA-N 0 1 308.382 0.828 10 0 DCAEMN C[C@@H](O)CN1CCN(Cc2noc(C3CCOCC3)n2)[C@@H](C)C1 ZINC000189927014 396400962 /nfs/dbraw/zinc/40/09/62/396400962.db2.gz BYRLTBKDVYEUDF-QWHCGFSZSA-N 0 1 324.425 0.851 10 0 DCAEMN O=S(=O)(CCN1CCCC1)N1CCN2CCCC[C@H]2C1 ZINC000192500708 396432228 /nfs/dbraw/zinc/43/22/28/396432228.db2.gz KTGLCRTXBZLFTE-AWEZNQCLSA-N 0 1 301.456 0.582 10 0 DCAEMN O=C(CCc1nc[nH]n1)N1CCN(c2cc(C3CC3)[nH]n2)CC1 ZINC000188086857 396379184 /nfs/dbraw/zinc/37/91/84/396379184.db2.gz VTBWOCLVBWMFSC-UHFFFAOYSA-N 0 1 315.381 0.687 10 0 DCAEMN CC(C)c1nc2c([nH]1)CC[C@@H](C(=O)NCc1nnnn1C)C2 ZINC000530378265 396575986 /nfs/dbraw/zinc/57/59/86/396575986.db2.gz NSVXVBGHPATBGI-SECBINFHSA-N 0 1 303.370 0.478 10 0 DCAEMN CC(=O)c1cc(C(=O)N2CCC[C@@H](c3nn[nH]n3)C2)n(C)c1 ZINC000533572654 396606447 /nfs/dbraw/zinc/60/64/47/396606447.db2.gz KFHXVQAJIZOGND-SNVBAGLBSA-N 0 1 302.338 0.761 10 0 DCAEMN CC(C)c1cc(N2CCN(CCCO)CC2)n2ncnc2n1 ZINC000588898193 396698597 /nfs/dbraw/zinc/69/85/97/396698597.db2.gz CXDRGLHTTYEHKG-UHFFFAOYSA-N 0 1 304.398 0.752 10 0 DCAEMN CCCc1cc(C(=O)N2CCO[C@H](CN(C)CC(N)=O)C2)n[nH]1 ZINC000328642197 396828517 /nfs/dbraw/zinc/82/85/17/396828517.db2.gz QYUQKSXOJCCXRO-GFCCVEGCSA-N 0 1 323.397 0.670 10 0 DCAEMN CC1(C)CN(CCCN2C(=O)CNC2=O)C[C@]2(CCOC2)O1 ZINC000376017707 396863881 /nfs/dbraw/zinc/86/38/81/396863881.db2.gz FBJNSFFAXQFVHZ-HNNXBMFYSA-N 0 1 311.382 0.198 10 0 DCAEMN CC(=O)N1CCCC[C@@H]1C(=O)N1CCO[C@@H](c2n[nH]c(C)n2)C1 ZINC000375783748 396816951 /nfs/dbraw/zinc/81/69/51/396816951.db2.gz FXHADZRAVMRZNO-CHWSQXEVSA-N 0 1 321.381 0.414 10 0 DCAEMN Cn1ncc(Br)c1CNC[C@H](O)Cn1cccn1 ZINC000634726509 396899818 /nfs/dbraw/zinc/89/98/18/396899818.db2.gz VBARFUFWHNQJNF-VIFPVBQESA-N 0 1 314.187 0.530 10 0 DCAEMN COc1ccc(CC(=O)N2CCC[C@@H](c3nn[nH]n3)C2)nc1 ZINC000571948895 397004451 /nfs/dbraw/zinc/00/44/51/397004451.db2.gz AJUJXLJPMZUIGV-SNVBAGLBSA-N 0 1 302.338 0.552 10 0 DCAEMN CCCN(CC(=O)[O-])C(=O)[C@@H](N)C[N@@H+](C)Cc1ccccc1 ZINC000630571012 397048220 /nfs/dbraw/zinc/04/82/20/397048220.db2.gz HFFVQKXBFNGVJU-AWEZNQCLSA-N 0 1 307.394 0.769 10 0 DCAEMN CCCN(CC(=O)[O-])C(=O)[C@@H]([NH3+])CN(C)Cc1ccccc1 ZINC000630571012 397048222 /nfs/dbraw/zinc/04/82/22/397048222.db2.gz HFFVQKXBFNGVJU-AWEZNQCLSA-N 0 1 307.394 0.769 10 0 DCAEMN C[N@H+](Cc1ccccc1)C[C@@H](N)C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000630571331 397048835 /nfs/dbraw/zinc/04/88/35/397048835.db2.gz MCRLCBLOJVSLSJ-ZIAGYGMSSA-N 0 1 305.378 0.521 10 0 DCAEMN CN(Cc1ccccc1)C[C@@H]([NH3+])C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000630571331 397048839 /nfs/dbraw/zinc/04/88/39/397048839.db2.gz MCRLCBLOJVSLSJ-ZIAGYGMSSA-N 0 1 305.378 0.521 10 0 DCAEMN C[N@H+](Cc1ccccc1)C[C@H](N)C(=O)N(CC(=O)[O-])CC1CC1 ZINC000630573960 397050134 /nfs/dbraw/zinc/05/01/34/397050134.db2.gz LXPKZXPENORJAF-HNNXBMFYSA-N 0 1 319.405 0.769 10 0 DCAEMN CN(Cc1ccccc1)C[C@H]([NH3+])C(=O)N(CC(=O)[O-])CC1CC1 ZINC000630573960 397050138 /nfs/dbraw/zinc/05/01/38/397050138.db2.gz LXPKZXPENORJAF-HNNXBMFYSA-N 0 1 319.405 0.769 10 0 DCAEMN CC(C)[C@@H](CNC(=O)[C@@H](N)C[N@@H+](C)Cc1ccccc1)C(=O)[O-] ZINC000630574924 397050504 /nfs/dbraw/zinc/05/05/04/397050504.db2.gz UXKZETKMOCDCTR-CABCVRRESA-N 0 1 321.421 0.919 10 0 DCAEMN CC(C)[C@@H](CNC(=O)[C@@H]([NH3+])CN(C)Cc1ccccc1)C(=O)[O-] ZINC000630574924 397050507 /nfs/dbraw/zinc/05/05/07/397050507.db2.gz UXKZETKMOCDCTR-CABCVRRESA-N 0 1 321.421 0.919 10 0 DCAEMN Cc1nn(C)c(C)c1NC(=O)N[C@H](C)CN1CCN(C)CC1 ZINC000592557862 397214841 /nfs/dbraw/zinc/21/48/41/397214841.db2.gz MXZKVHAVQWJOTA-LLVKDONJSA-N 0 1 308.430 0.794 10 0 DCAEMN Cc1nc(C)c(CNS(=O)(=O)C[C@H]2CNCCO2)s1 ZINC000381784458 397272171 /nfs/dbraw/zinc/27/21/71/397272171.db2.gz FMXIDCBFRGUTON-SNVBAGLBSA-N 0 1 305.425 0.168 10 0 DCAEMN O[C@H](CN1CCOCC1)CN1CCC[C@@](O)(C(F)(F)F)C1 ZINC000407950425 397333853 /nfs/dbraw/zinc/33/38/53/397333853.db2.gz FTCUIQRRSFJDGV-NEPJUHHUSA-N 0 1 312.332 0.069 10 0 DCAEMN CCOC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)CN(CC)C1CC1 ZINC000488305950 397488715 /nfs/dbraw/zinc/48/87/15/397488715.db2.gz FZWCGTBCFJGQQV-WDEREUQCSA-N 0 1 313.398 0.043 10 0 DCAEMN CN(CC1CC1)C(=O)N[C@H]1CCN(CCN2CCOCC2)C1 ZINC000371028560 397533901 /nfs/dbraw/zinc/53/39/01/397533901.db2.gz QJQWOPSQTFTAIM-HNNXBMFYSA-N 0 1 310.442 0.444 10 0 DCAEMN Cc1nc(CN2CCN(Cc3nnc(C4CC4)o3)CC2)n[nH]1 ZINC000605422777 397664479 /nfs/dbraw/zinc/66/44/79/397664479.db2.gz UKHHUMOOMYUJIO-UHFFFAOYSA-N 0 1 303.370 0.691 10 0 DCAEMN CCC(C)(C)NC(=O)[C@@H](C)N1CCN(Cc2n[nH]c(C)n2)CC1 ZINC000605422720 397664622 /nfs/dbraw/zinc/66/46/22/397664622.db2.gz QOCUCHKHNWQMNY-GFCCVEGCSA-N 0 1 322.457 0.924 10 0 DCAEMN COCc1nc(CNCCCN(C)S(C)(=O)=O)cs1 ZINC000608053848 397714992 /nfs/dbraw/zinc/71/49/92/397714992.db2.gz UNEXFPOWLVNNFX-UHFFFAOYSA-N 0 1 307.441 0.661 10 0 DCAEMN CCO[C@@H]1C[C@@H](N(C)CC(=O)N2CCNC(=O)C2)C12CCCC2 ZINC000121179618 286245282 /nfs/dbraw/zinc/24/52/82/286245282.db2.gz PJMMZVALUACVNS-ZIAGYGMSSA-N 0 1 323.437 0.614 10 0 DCAEMN CCOCCCNC(=O)[C@H](C)N1CCN([C@H](CC)CO)CC1 ZINC000075956813 158063892 /nfs/dbraw/zinc/06/38/92/158063892.db2.gz GDEMYLYQYYNDKQ-LSDHHAIUSA-N 0 1 315.458 0.306 10 0 DCAEMN CN1C[C@@H](NC(=O)N2CCN(C3CCOCC3)CC2)CCC1=O ZINC000083232317 158087095 /nfs/dbraw/zinc/08/70/95/158087095.db2.gz WSTKMKKYEVRECB-ZDUSSCGKSA-N 0 1 324.425 0.113 10 0 DCAEMN CC(C)N1CC[C@H](NC(=O)N2CCN3CCCC[C@@H]3C2)C1=O ZINC000114837351 158157687 /nfs/dbraw/zinc/15/76/87/158157687.db2.gz JGAQNMOLZGIOKK-KGLIPLIRSA-N 0 1 308.426 0.875 10 0 DCAEMN CC(C)NC(=O)N1CCN(C[C@H]2CN(C(C)C)CCO2)CC1 ZINC000117467799 158171441 /nfs/dbraw/zinc/17/14/41/158171441.db2.gz ICXUKBQCVXYGBX-HNNXBMFYSA-N 0 1 312.458 0.831 10 0 DCAEMN Cc1cc(CC(=O)N[C@@H](C(=O)N2CCOCC2)C(C)C)[nH]n1 ZINC000127497597 158274370 /nfs/dbraw/zinc/27/43/70/158274370.db2.gz LCVVNOLTZPTIIU-CQSZACIVSA-N 0 1 308.382 0.260 10 0 DCAEMN Cc1nnc(NC(=O)C2CCN(Cc3nccn3C)CC2)[nH]1 ZINC000171549872 158384851 /nfs/dbraw/zinc/38/48/51/158384851.db2.gz TYVHAKKGFCABGS-UHFFFAOYSA-N 0 1 303.370 0.697 10 0 DCAEMN O=C(c1cc(F)cc2nn[nH]c21)N1CCN(C2CC2)C(=O)C1 ZINC000328640305 159017086 /nfs/dbraw/zinc/01/70/86/159017086.db2.gz CLVLXMQUQJDUKJ-UHFFFAOYSA-N 0 1 303.297 0.544 10 0 DCAEMN Cc1nc([C@H]2CCCCN2C[C@H](O)CN2CCCC2=O)n[nH]1 ZINC000328670494 159019350 /nfs/dbraw/zinc/01/93/50/159019350.db2.gz MQUCULRSTGNYMA-QWHCGFSZSA-N 0 1 307.398 0.623 10 0 DCAEMN CO[C@@H]1COC[C@H]1n1cc(CN[C@@H]2[C@H]3CCO[C@H]3C2(C)C)nn1 ZINC000329526122 159099821 /nfs/dbraw/zinc/09/98/21/159099821.db2.gz RHPRIMZAYXUCRV-KJWHEZOQSA-N 0 1 322.409 0.768 10 0 DCAEMN CCN1CCC[C@@H]1CN(C)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 ZINC000408018155 160012799 /nfs/dbraw/zinc/01/27/99/160012799.db2.gz PSKSDBVOAWALAT-CHWSQXEVSA-N 0 1 317.455 0.641 10 0 DCAEMN Cc1nc([C@@H]2CN(C(=O)c3cc(C)cc(=O)[nH]3)CCO2)n[nH]1 ZINC000408018125 160013343 /nfs/dbraw/zinc/01/33/43/160013343.db2.gz YBOFQKWTUURNOB-NSHDSACASA-N 0 1 303.322 0.736 10 0 DCAEMN C[C@H]1C[C@@H](CN2CCN(C(=O)C(=O)NC3CC3)CC2)CCO1 ZINC000408143966 160046727 /nfs/dbraw/zinc/04/67/27/160046727.db2.gz FCQKSRBIFXWCGM-STQMWFEESA-N 0 1 309.410 0.224 10 0 DCAEMN CC[C@@H]1CN(C(=O)[C@@H]2CC(=O)N[C@H](C)C2)CCN1C[C@@H](C)O ZINC000408207926 160060110 /nfs/dbraw/zinc/06/01/10/160060110.db2.gz YKUNOOPMXAYOFI-YIYPIFLZSA-N 0 1 311.426 0.205 10 0 DCAEMN CC1(C)CN(C(=O)Cn2ncc(=O)c3ccccc32)CCN1 ZINC000408321051 160084731 /nfs/dbraw/zinc/08/47/31/160084731.db2.gz NXYIZZSOOOSXQK-UHFFFAOYSA-N 0 1 300.362 0.607 10 0 DCAEMN NC(=O)[C@H]1CCCN(C(=O)CN2CCSC[C@@H]2C2CC2)C1 ZINC000408460852 160113947 /nfs/dbraw/zinc/11/39/47/160113947.db2.gz RSLSQZFRQGCLRU-QWHCGFSZSA-N 0 1 311.451 0.538 10 0 DCAEMN C[C@@H]1CN(C)C[C@H](C)N1C(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O ZINC000245934838 287074457 /nfs/dbraw/zinc/07/44/57/287074457.db2.gz RLAIOUWDZCROOA-CRWXNKLISA-N 0 1 321.421 0.713 10 0 DCAEMN 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/nfs/dbraw/zinc/14/54/26/396145426.db2.gz ZOAKFGNGFOLHNF-VXGBXAGGSA-N 0 1 324.812 0.808 10 0 DCAEMN COC(=O)[C@@H]1CCCCCC[C@H]1NC(=O)C[C@@H]1COCCN1 ZINC000262541619 396152936 /nfs/dbraw/zinc/15/29/36/396152936.db2.gz NJLBLLVCVISOCL-MGPQQGTHSA-N 0 1 312.410 0.993 10 0 DCAEMN CCN(CC)S(=O)(=O)c1ccc([O-])c(NC(=O)C[NH2+]C)c1 ZINC000262662952 396170159 /nfs/dbraw/zinc/17/01/59/396170159.db2.gz NJHFFTVMMOGPFU-UHFFFAOYSA-N 0 1 315.395 0.581 10 0 DCAEMN CCCc1cc(N2CCN([C@H](CC)CO)CC2)n2ncnc2n1 ZINC000078523922 396246520 /nfs/dbraw/zinc/24/65/20/396246520.db2.gz LRICHRZEEGMOLN-CQSZACIVSA-N 0 1 318.425 0.970 10 0 DCAEMN O=C(NCCCCN1CCOCC1)NCCCn1ccnn1 ZINC000182276426 396248984 /nfs/dbraw/zinc/24/89/84/396248984.db2.gz CMJIOMGJUFTBDA-UHFFFAOYSA-N 0 1 310.402 0.080 10 0 DCAEMN C[C@H](C(=O)NC(N)=O)N1CCC[C@@H](c2ncc3n2CCCC3)C1 ZINC000282223204 396273581 /nfs/dbraw/zinc/27/35/81/396273581.db2.gz YXEUJCSXDFGHPB-VXGBXAGGSA-N 0 1 319.409 0.982 10 0 DCAEMN O=C(C[C@@H]1CCS(=O)(=O)C1)N1CCCC[C@@H]1c1nnc[nH]1 ZINC000179340173 396225821 /nfs/dbraw/zinc/22/58/21/396225821.db2.gz FCGVSGOTEJZIQE-WDEREUQCSA-N 0 1 312.395 0.683 10 0 DCAEMN C[C@H](CN1CCOCC2(CCOCC2)C1)CS(C)(=O)=O ZINC000184114830 396285901 /nfs/dbraw/zinc/28/59/01/396285901.db2.gz XKZWXBARLUIUTA-CYBMUJFWSA-N 0 1 305.440 0.796 10 0 DCAEMN CC(C)C[C@H](CO)N(C)C(=O)N[C@@H](C)CN1CCN(C)CC1 ZINC000185389767 396326731 /nfs/dbraw/zinc/32/67/31/396326731.db2.gz SMFPANTXDKNKON-LSDHHAIUSA-N 0 1 314.474 0.671 10 0 DCAEMN CN1CCO[C@@H](CN[C@@H](Cc2ccc(Cl)cc2)C(N)=O)C1 ZINC000185925350 396337186 /nfs/dbraw/zinc/33/71/86/396337186.db2.gz JBYSCQQDKXZXCZ-KBPBESRZSA-N 0 1 311.813 0.657 10 0 DCAEMN Cc1[nH]ncc1CCCNC(=O)N1CC(NC(=O)C2CC2)C1 ZINC000186727730 396356328 /nfs/dbraw/zinc/35/63/28/396356328.db2.gz AUDJOGUOQVIHGL-UHFFFAOYSA-N 0 1 305.382 0.571 10 0 DCAEMN C[C@H]1CN(C(=O)NCc2ccnn2C)CCN1CC(C)(C)O ZINC000187482582 396370384 /nfs/dbraw/zinc/37/03/84/396370384.db2.gz KMDYNLLPWPEZOT-LBPRGKRZSA-N 0 1 309.414 0.407 10 0 DCAEMN CCO[C@@H]1C[C@@H](NC(=O)CCc2nc[nH]n2)C12CCOCC2 ZINC000186462152 396350765 /nfs/dbraw/zinc/35/07/65/396350765.db2.gz LERMXCSVJCOVBU-VXGBXAGGSA-N 0 1 308.382 0.828 10 0 DCAEMN Cc1nc([C@H]2CN(C(=O)CCOCC(F)F)CCO2)n[nH]1 ZINC000188398906 396381880 /nfs/dbraw/zinc/38/18/80/396381880.db2.gz VGTAFEWTYVGWJC-SECBINFHSA-N 0 1 304.297 0.685 10 0 DCAEMN O=C(Nc1cccc(CN2C(=O)CNC2=O)c1)[C@H]1C[C@H](F)CN1 ZINC000188364060 396381903 /nfs/dbraw/zinc/38/19/03/396381903.db2.gz UONQRMCDQYIQSE-CMPLNLGQSA-N 0 1 320.324 0.377 10 0 DCAEMN COc1ncc(C)cc1NC(=O)C(=O)N1CCN2CCC1CC2 ZINC000189781801 396399627 /nfs/dbraw/zinc/39/96/27/396399627.db2.gz JZRQWAPFHOKBBG-UHFFFAOYSA-N 0 1 318.377 0.644 10 0 DCAEMN COc1ccc(=O)n(C[C@H](O)CN2CCc3ccccc3C2)n1 ZINC000193115447 396444545 /nfs/dbraw/zinc/44/45/45/396444545.db2.gz LEZWBNXNFZMZJS-OAHLLOKOSA-N 0 1 315.373 0.671 10 0 DCAEMN CCc1n[nH]c(C2CCN(CCNS(C)(=O)=O)CC2)n1 ZINC000190647612 396409519 /nfs/dbraw/zinc/40/95/19/396409519.db2.gz CCKQXVIZCRHWMG-UHFFFAOYSA-N 0 1 301.416 0.096 10 0 DCAEMN CCc1cnc(NC(=O)C(=O)N2CCN3CCC2CC3)s1 ZINC000190862634 396412413 /nfs/dbraw/zinc/41/24/13/396412413.db2.gz UZMXSZXQJCCWLX-UHFFFAOYSA-N 0 1 308.407 0.951 10 0 DCAEMN Cn1cc([C@H]2CSCCN2C(=O)CCc2nc[nH]n2)cn1 ZINC000192008473 396427707 /nfs/dbraw/zinc/42/77/07/396427707.db2.gz GEQXUCSGVJPPHO-LLVKDONJSA-N 0 1 306.395 0.788 10 0 DCAEMN CC(C)[C@@H]1CN(C)CCN1C(=O)NCc1cc(C(N)=O)co1 ZINC000188004440 396377854 /nfs/dbraw/zinc/37/78/54/396377854.db2.gz ZFDRHKSCBLVMAM-ZDUSSCGKSA-N 0 1 308.382 0.860 10 0 DCAEMN CCOC(=O)c1ccc(S(=O)(=O)[N-][C@H]2C[NH2+]CC[C@@H]2C)o1 ZINC000193409196 396450759 /nfs/dbraw/zinc/45/07/59/396450759.db2.gz LELOLZDVSQSZRR-UWVGGRQHSA-N 0 1 316.379 0.733 10 0 DCAEMN COC(=O)c1ncsc1S(=O)(=O)N[C@H](CO)C1CCC1 ZINC000594802165 396518340 /nfs/dbraw/zinc/51/83/40/396518340.db2.gz VODBEFIDMQLGGS-MRVPVSSYSA-N 0 1 320.392 0.369 10 0 DCAEMN CC(C)c1nc2c([nH]1)CC[C@@H](C(=O)N[C@@H]1CC(=O)N(C)C1)C2 ZINC000372465880 396519429 /nfs/dbraw/zinc/51/94/29/396519429.db2.gz SKAYIPNLZGJGBY-GHMZBOCLSA-N 0 1 304.394 0.985 10 0 DCAEMN O=C(NCCN1CCCCC1)C(=O)Nc1ccc2nccn2c1 ZINC000560985559 396627165 /nfs/dbraw/zinc/62/71/65/396627165.db2.gz BOERKEOKOWGUFP-UHFFFAOYSA-N 0 1 315.377 0.875 10 0 DCAEMN CCN1CCN(C(=O)c2cnc(C)[nH]2)C[C@@H]1c1nccn1C ZINC000328644364 396829171 /nfs/dbraw/zinc/82/91/71/396829171.db2.gz ZETUXDYNCCVRSU-CYBMUJFWSA-N 0 1 302.382 0.971 10 0 DCAEMN CN1CCN(C[C@H]2CN(C(=O)N[C@H]3CC3(C)C)CCO2)CC1 ZINC000601270910 397037562 /nfs/dbraw/zinc/03/75/62/397037562.db2.gz BQCNYFBCASOZFM-KBPBESRZSA-N 0 1 310.442 0.443 10 0 DCAEMN O=C([O-])[C@H]1CC[C@@H](C(=O)N2CCOCC2)[N@@H+]1Cc1ccccc1 ZINC000630648542 397069775 /nfs/dbraw/zinc/06/97/75/397069775.db2.gz FNCPQMLITCBFGM-LSDHHAIUSA-N 0 1 318.373 0.963 10 0 DCAEMN O=C([O-])[C@H]1CC[C@@H](C(=O)N2CCOCC2)[N@H+]1Cc1ccccc1 ZINC000630648542 397069779 /nfs/dbraw/zinc/06/97/79/397069779.db2.gz FNCPQMLITCBFGM-LSDHHAIUSA-N 0 1 318.373 0.963 10 0 DCAEMN CCC[C@H](NC(=O)[C@H](N)C[N@@H+](C)Cc1ccccc1)C(=O)[O-] ZINC000630571680 397048198 /nfs/dbraw/zinc/04/81/98/397048198.db2.gz RISOLYCYDZDMMZ-KGLIPLIRSA-N 0 1 307.394 0.815 10 0 DCAEMN CCC[C@H](NC(=O)[C@H]([NH3+])CN(C)Cc1ccccc1)C(=O)[O-] ZINC000630571680 397048205 /nfs/dbraw/zinc/04/82/05/397048205.db2.gz RISOLYCYDZDMMZ-KGLIPLIRSA-N 0 1 307.394 0.815 10 0 DCAEMN C[N@H+](Cc1ccccc1)C[C@@H](N)C(=O)N(CC(=O)[O-])CC1CC1 ZINC000630573962 397049744 /nfs/dbraw/zinc/04/97/44/397049744.db2.gz LXPKZXPENORJAF-OAHLLOKOSA-N 0 1 319.405 0.769 10 0 DCAEMN CN(Cc1ccccc1)C[C@@H]([NH3+])C(=O)N(CC(=O)[O-])CC1CC1 ZINC000630573962 397049749 /nfs/dbraw/zinc/04/97/49/397049749.db2.gz LXPKZXPENORJAF-OAHLLOKOSA-N 0 1 319.405 0.769 10 0 DCAEMN CC(C)[C@H](CNC(=O)[C@@H](N)C[N@@H+](C)Cc1ccccc1)C(=O)[O-] ZINC000630574926 397050697 /nfs/dbraw/zinc/05/06/97/397050697.db2.gz UXKZETKMOCDCTR-GJZGRUSLSA-N 0 1 321.421 0.919 10 0 DCAEMN CC(C)[C@H](CNC(=O)[C@@H]([NH3+])CN(C)Cc1ccccc1)C(=O)[O-] ZINC000630574926 397050701 /nfs/dbraw/zinc/05/07/01/397050701.db2.gz UXKZETKMOCDCTR-GJZGRUSLSA-N 0 1 321.421 0.919 10 0 DCAEMN CC(=O)N1CCN(C(=O)[C@@H]2CCc3[nH]cnc3C2)C(C)(C)C1 ZINC000613258364 397230622 /nfs/dbraw/zinc/23/06/22/397230622.db2.gz WSNRQYIMOFXJJY-GFCCVEGCSA-N 0 1 304.394 0.984 10 0 DCAEMN CC(=O)c1ccc(O)c(NC(=O)[C@H]2CCN=C3C2=NNN3C)c1 ZINC000613283698 397236272 /nfs/dbraw/zinc/23/62/72/397236272.db2.gz CBVPSKDTVXFMGU-JTQLQIEISA-N 0 1 315.333 0.758 10 0 DCAEMN Cc1nc(CN2CCN(C(=O)Nc3cncc(F)c3)CC2)n[nH]1 ZINC000577259096 397316427 /nfs/dbraw/zinc/31/64/27/397316427.db2.gz CAMWHDBVOUKEIE-UHFFFAOYSA-N 0 1 319.344 0.997 10 0 DCAEMN C[C@H](OCc1ccccc1)C(=O)NCC(=O)N1CCNCC1 ZINC000404395421 397329391 /nfs/dbraw/zinc/32/93/91/397329391.db2.gz WEDSUKFGYSVROA-ZDUSSCGKSA-N 0 1 305.378 0.140 10 0 DCAEMN Cc1cc(C[C@H](C)NC(=O)NC[C@H](O)C2CCOCC2)n[nH]1 ZINC000487538216 397476278 /nfs/dbraw/zinc/47/62/78/397476278.db2.gz MESXELQQRVXLMI-HZMBPMFUSA-N 0 1 310.398 0.736 10 0 DCAEMN C[C@@H](C(=O)N1C[C@H](C)C[C@H](C)C1)N1CCC[C@](O)(C(N)=O)C1 ZINC000370532980 397498241 /nfs/dbraw/zinc/49/82/41/397498241.db2.gz HMBGUYBMWHMTFO-RSUWNVLCSA-N 0 1 311.426 0.192 10 0 DCAEMN O=C(NC1(c2nn[nH]n2)CC1)[C@@H](O)Cc1ccccc1Cl ZINC000579060626 397518946 /nfs/dbraw/zinc/51/89/46/397518946.db2.gz SJVMQIFFWJVOLU-JTQLQIEISA-N 0 1 307.741 0.562 10 0 DCAEMN CCOC(=O)c1nc(C)[nH]c1NC(=O)COCc1nc(C)no1 ZINC000610207875 397805721 /nfs/dbraw/zinc/80/57/21/397805721.db2.gz PWBYRSWJZFALAE-UHFFFAOYSA-N 0 1 323.309 0.742 10 0 DCAEMN CC(C)[C@@H]1CN(CC(=O)N2CCC[C@H](C(N)=O)C2)CCS1 ZINC000076064194 158063840 /nfs/dbraw/zinc/06/38/40/158063840.db2.gz WSIJKAOFDNRYJM-STQMWFEESA-N 0 1 313.467 0.784 10 0 DCAEMN NC(=O)NC(=O)CCN1CCCN(C(=O)c2cccs2)CC1 ZINC000112352301 158141897 /nfs/dbraw/zinc/14/18/97/158141897.db2.gz QNIUIXXMLXSEFH-UHFFFAOYSA-N 0 1 324.406 0.481 10 0 DCAEMN CC1(CNC(=O)N2CCC[C@H](CN3CCOCC3)C2)COC1 ZINC000112723047 158143933 /nfs/dbraw/zinc/14/39/33/158143933.db2.gz CCVLRBHPZMUDMH-CQSZACIVSA-N 0 1 311.426 0.777 10 0 DCAEMN O=C(NCCCCN1CCOCC1)N[C@@H]1CCc2ncnn2C1 ZINC000112743454 158144239 /nfs/dbraw/zinc/14/42/39/158144239.db2.gz XRFWKCJCXCAFBX-CYBMUJFWSA-N 0 1 322.413 0.005 10 0 DCAEMN C[NH+](C)C[C@@H]1CN(C(=O)c2nc3ccccc3c(=O)[n-]2)CCO1 ZINC000116928822 158168671 /nfs/dbraw/zinc/16/86/71/158168671.db2.gz ZKZHPOVCSSPKRU-LLVKDONJSA-N 0 1 316.361 0.326 10 0 DCAEMN Cc1cc(C(=O)N2CC[C@H](S(=O)(=O)N3CCCC3)C2)n[nH]1 ZINC000119986812 158192468 /nfs/dbraw/zinc/19/24/68/158192468.db2.gz WHVQAMUCFBOAHO-NSHDSACASA-N 0 1 312.395 0.358 10 0 DCAEMN C[C@@H]1CN(C2CCN(C(=O)[C@@H]3CC(=O)N(C)C3)CC2)CCO1 ZINC000124263969 158239743 /nfs/dbraw/zinc/23/97/43/158239743.db2.gz KVFGMLOVCPEBEY-CHWSQXEVSA-N 0 1 309.410 0.176 10 0 DCAEMN C[C@H]1CNCCN1C(=O)CN1C(=O)N(C)C2(CCCCC2)C1=O ZINC000126062756 158261975 /nfs/dbraw/zinc/26/19/75/158261975.db2.gz WTINMHSJGCQKGT-LBPRGKRZSA-N 0 1 322.409 0.404 10 0 DCAEMN CN(C)CC(=O)N1CCN(Cc2nc(C3CCCC3)no2)CC1 ZINC000132093053 158308274 /nfs/dbraw/zinc/30/82/74/158308274.db2.gz UPDDOFZCPFRHMF-UHFFFAOYSA-N 0 1 321.425 0.933 10 0 DCAEMN 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/nfs/dbraw/zinc/30/35/72/397303572.db2.gz KCCFDEUJBVXETI-UHFFFAOYSA-N 0 1 306.414 0.380 10 0 DCAEMN CCc1[nH]ncc1C(=O)Nc1cnn(CC(=O)NCCOC)c1 ZINC000607701271 397705046 /nfs/dbraw/zinc/70/50/46/397705046.db2.gz RGAYFVSJDRDYBC-UHFFFAOYSA-N 0 1 320.353 0.184 10 0 DCAEMN CCO[C@@H]1C[C@](N)(C(=O)N(C)CC(=O)NC(C)(C)C)C1(C)C ZINC000186720206 286414802 /nfs/dbraw/zinc/41/48/02/286414802.db2.gz VTOSHPWZWFBKGK-BZNIZROVSA-N 0 1 313.442 0.892 10 0 DCAEMN Cc1cc(N2CCN(CCn3cccn3)CC2)n2ncnc2n1 ZINC000098132612 158127011 /nfs/dbraw/zinc/12/70/11/158127011.db2.gz JKXRRAYSTPOIMQ-UHFFFAOYSA-N 0 1 312.381 0.451 10 0 DCAEMN CNC(=O)C1(C(=O)N2CCC(N3CCO[C@@H](C)C3)CC2)CC1 ZINC000106284295 158134070 /nfs/dbraw/zinc/13/40/70/158134070.db2.gz QXXXAXODGUNFEH-LBPRGKRZSA-N 0 1 309.410 0.224 10 0 DCAEMN C[C@H](C(=O)N1CCN(C(=O)CN(C)C)CC1)C1CCOCC1 ZINC000119152020 158183847 /nfs/dbraw/zinc/18/38/47/158183847.db2.gz MBNVKQSHDKKULW-ZDUSSCGKSA-N 0 1 311.426 0.282 10 0 DCAEMN C[C@@H]1CN(C2CCN(C(=O)c3ccn(C)c(=O)c3)CC2)CCO1 ZINC000124260468 158239790 /nfs/dbraw/zinc/23/97/90/158239790.db2.gz CEEGMMUJEZUTGR-CYBMUJFWSA-N 0 1 319.405 0.711 10 0 DCAEMN C[C@@H](CN(C)C(=O)[C@H]1CCCN1c1nccs1)c1nn[nH]n1 ZINC000124357927 158240849 /nfs/dbraw/zinc/24/08/49/158240849.db2.gz YFTZUUDZCKSLFZ-VHSXEESVSA-N 0 1 321.410 0.887 10 0 DCAEMN O=C(NCc1ccc2c(c1)OCO2)[C@@H]1CCc2[nH]nnc2C1 ZINC000170240221 158373658 /nfs/dbraw/zinc/37/36/58/158373658.db2.gz NPVBOXCXVZQIAV-SNVBAGLBSA-N 0 1 300.318 0.955 10 0 DCAEMN O=C(NCc1ccc2c(c1)OCO2)[C@@H]1CCc2nn[nH]c2C1 ZINC000170240221 158373659 /nfs/dbraw/zinc/37/36/59/158373659.db2.gz NPVBOXCXVZQIAV-SNVBAGLBSA-N 0 1 300.318 0.955 10 0 DCAEMN CCNS(=O)(=O)N(C)C1CCN(CCn2cccn2)CC1 ZINC000172456953 158394723 /nfs/dbraw/zinc/39/47/23/158394723.db2.gz HBOQSQMUSWDBGV-UHFFFAOYSA-N 0 1 315.443 0.134 10 0 DCAEMN Cc1cc(C[C@H](C)NC(=O)N2CC(NC(=O)C3CCC3)C2)n[nH]1 ZINC000188900845 158548475 /nfs/dbraw/zinc/54/84/75/158548475.db2.gz VDWGEDKANQOSIJ-JTQLQIEISA-N 0 1 319.409 0.959 10 0 DCAEMN 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/nfs/dbraw/zinc/82/53/38/524825338.db2.gz LILRDCVDUOEMFC-MRVPVSSYSA-N 0 1 302.338 0.965 10 0 DCAEMN CC(=O)N1CSC[C@@H]1C(=O)NCCCCN1CCOCC1 ZINC000332578370 526678285 /nfs/dbraw/zinc/67/82/85/526678285.db2.gz ZXPRCUNBTAJCNN-CYBMUJFWSA-N 0 1 315.439 0.136 10 0 DCAEMN CCOCCN1CCN(c2cncc(C(N)=O)n2)C[C@H]1CC ZINC000176922362 528754923 /nfs/dbraw/zinc/75/49/23/528754923.db2.gz QQHAJMYXTBJSFH-GFCCVEGCSA-N 0 1 307.398 0.513 10 0 DCAEMN CCCc1cc(N2CC[C@H]3OCCN(C)[C@H]3C2)n2ncnc2n1 ZINC000285112462 535401033 /nfs/dbraw/zinc/40/10/33/535401033.db2.gz RAEIONHWTUXPMX-UONOGXRCSA-N 0 1 316.409 0.986 10 0 DCAEMN O=C(CN1CCN2CCCC[C@H]2C1)NCCCN1CCCC1=O ZINC000177763002 545893215 /nfs/dbraw/zinc/89/32/15/545893215.db2.gz XNDNUHPRUVLLMF-HNNXBMFYSA-N 0 1 322.453 0.285 10 0 DCAEMN O[C@@]1(Cn2ccnn2)CCN(Cc2cccc3c2OCCO3)C1 ZINC000671492574 547226121 /nfs/dbraw/zinc/22/61/21/547226121.db2.gz UIKHCNZENQREGQ-INIZCTEOSA-N 0 1 316.361 0.686 10 0 DCAEMN COCCN1CCN(CN2C(=O)N[C@@](C)(C3CC3)C2=O)C[C@H]1C ZINC000246966776 658512665 /nfs/dbraw/zinc/51/26/65/658512665.db2.gz DPYNTGMTQXMFHY-WBMJQRKESA-N 0 1 324.425 0.317 10 0 DCAEMN Cc1nc2c([nH]1)CC[C@H](C(=O)Nc1nc(CC(N)=O)cs1)C2 ZINC000220612116 658544861 /nfs/dbraw/zinc/54/48/61/658544861.db2.gz SBQYWJNTNNQLMU-QMMMGPOBSA-N 0 1 319.390 0.946 10 0 DCAEMN CO[C@@H]1CN(Cc2cnc(N(C)C)n2C)C[C@H]1c1cn(C)nn1 ZINC000888078502 658726145 /nfs/dbraw/zinc/72/61/45/658726145.db2.gz WXIPIWQBVINXFB-GXTWGEPZSA-N 0 1 319.413 0.229 10 0 DCAEMN CCCCN(C(=O)[C@H](N)CCOC)[C@H]1CCS(=O)(=O)C1 ZINC000052808435 658826775 /nfs/dbraw/zinc/82/67/75/658826775.db2.gz AWLMWTYPTNYJMA-NWDGAFQWSA-N 0 1 306.428 0.166 10 0 DCAEMN CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)NCCCn1ccnn1 ZINC000194478584 659503305 /nfs/dbraw/zinc/50/33/05/659503305.db2.gz YVNOZAWGKDTDBD-VIFPVBQESA-N 0 1 321.303 0.488 10 0 DCAEMN CCOCCN1CCN(C(=O)C[C@H]2COC(=O)C2)C[C@@H]1CC ZINC000152200636 662489400 /nfs/dbraw/zinc/48/94/00/662489400.db2.gz KMNFUSHEFOVMAB-KGLIPLIRSA-N 0 1 312.410 0.899 10 0 DCAEMN 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/nfs/dbraw/zinc/13/16/54/261131654.db2.gz IXBWJJRZPRZGEQ-CHWSQXEVSA-N 0 1 300.399 0.803 10 0 DCAEMN CN(C)C(=O)CCCNC(=O)NCCCCN1CCOCC1 ZINC000193853757 261144048 /nfs/dbraw/zinc/14/40/48/261144048.db2.gz GSBLZYUNUNYOPA-UHFFFAOYSA-N 0 1 314.430 0.266 10 0 DCAEMN COc1cccc([C@@H](CNC(=O)[C@H]2CNC(=O)C2)N(C)C)c1 ZINC000194860604 261148369 /nfs/dbraw/zinc/14/83/69/261148369.db2.gz WKNITMMEVNPHLD-TZMCWYRMSA-N 0 1 305.378 0.550 10 0 DCAEMN COC(=O)[C@@H]1CCC[C@@H]1S(=O)(=O)N(C)C1CCN(C)CC1 ZINC000234550840 261153592 /nfs/dbraw/zinc/15/35/92/261153592.db2.gz SARCSXGVMUMFDZ-OLZOCXBDSA-N 0 1 318.439 0.684 10 0 DCAEMN O=C(NC1(c2nn[n-]n2)CC1)c1cncn1-c1ccc(F)cc1 ZINC000357099998 271041419 /nfs/dbraw/zinc/04/14/19/271041419.db2.gz WMYYGJYPSBZDJX-UHFFFAOYSA-N 0 1 313.296 0.944 10 0 DCAEMN O=C(NC1(c2nn[nH]n2)CC1)c1cncn1-c1ccc(F)cc1 ZINC000357099998 271041423 /nfs/dbraw/zinc/04/14/23/271041423.db2.gz WMYYGJYPSBZDJX-UHFFFAOYSA-N 0 1 313.296 0.944 10 0 DCAEMN CC1=CCN(CCNC(=O)C(=O)Nc2ccc(=O)n(C)c2)CC1 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ZINC000246489715 525055733 /nfs/dbraw/zinc/05/57/33/525055733.db2.gz PIDPAAVTSFEZKT-VNQPRFMTSA-N 0 1 303.406 0.866 10 0 DCAEMN O=C1c2ccccc2C(=O)N1CCCN1CCOC[C@@H](O)C1 ZINC000295757271 534849835 /nfs/dbraw/zinc/84/98/35/534849835.db2.gz XQORKMQEIBDQLK-LBPRGKRZSA-N 0 1 304.346 0.366 10 0 DCAEMN CN1CC[C@@H]2OCCN(C(=O)c3ccc(CO)c(F)c3)[C@H]2C1 ZINC000285127302 536469309 /nfs/dbraw/zinc/46/93/09/536469309.db2.gz VZVJOMWZECXJLM-GJZGRUSLSA-N 0 1 308.353 0.863 10 0 DCAEMN O[C@]1(Cn2ccnn2)CCN(Cc2cccc3c2OCO3)C1 ZINC000671492465 547225587 /nfs/dbraw/zinc/22/55/87/547225587.db2.gz GFVFXMQKHMEOKD-OAHLLOKOSA-N 0 1 302.334 0.644 10 0 DCAEMN CCS(=O)(=O)CCNC(=O)[C@]1(N)[C@H]2CCCO[C@H]2C1(C)C ZINC000261594647 661309596 /nfs/dbraw/zinc/30/95/96/661309596.db2.gz AQDQIKAMLZJASG-MISXGVKJSA-N 0 1 318.439 0.070 10 0 DCAEMN COC[C@@H](N)C(=O)NC[C@@](O)(c1ccccc1)C(F)(F)F ZINC000262565153 658197805 /nfs/dbraw/zinc/19/78/05/658197805.db2.gz RLUROZMYPLFOOU-ZYHUDNBSSA-N 0 1 306.284 0.526 10 0 DCAEMN 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C[C@@H](O)CN1CCN(Cc2nnc(C3CC3)n2C2CC2)CC1 ZINC000189403259 158552462 /nfs/dbraw/zinc/55/24/62/158552462.db2.gz SQUGNCBIXLHFAD-GFCCVEGCSA-N 0 1 305.426 0.989 10 0 DCAEMN CN(CC(=O)NC1CC1)C(=O)[C@]1(N)[C@@H]2CCCO[C@H]2C1(C)C ZINC000262586239 158828631 /nfs/dbraw/zinc/82/86/31/158828631.db2.gz ZTGITFRASYMORJ-AXAPSJFSSA-N 0 1 309.410 0.256 10 0 DCAEMN Cn1cc([C@@H]2CN([C@@H]3CCN(C4CC4)C3=O)C[C@H]2CO)cn1 ZINC000328604304 159014544 /nfs/dbraw/zinc/01/45/44/159014544.db2.gz ILZOCTYJTUFYLK-AEGPPILISA-N 0 1 304.394 0.191 10 0 DCAEMN O=C(C[C@@H]1CCCCNC1=O)N1CCOC[C@@H]1c1nnc[nH]1 ZINC000328930187 159043210 /nfs/dbraw/zinc/04/32/10/159043210.db2.gz YYTCCOFLVFUMFP-WDEREUQCSA-N 0 1 307.354 0.851 10 0 DCAEMN CN1CC[C@H]2OCCN(C(=O)c3cnn4ccncc34)[C@@H]2C1 ZINC000329163642 159069778 /nfs/dbraw/zinc/06/97/78/159069778.db2.gz GLFDGMBPAPXIHQ-ZIAGYGMSSA-N 0 1 301.350 0.274 10 0 DCAEMN O=C(N1CCC[C@H](c2nc[nH]n2)C1)C1(N2CCOCC2)CCC1 ZINC000329340398 159083727 /nfs/dbraw/zinc/08/37/27/159083727.db2.gz 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416134570 /nfs/dbraw/zinc/13/45/70/416134570.db2.gz HRBDCAIBJIPGCF-FQUUOJAGSA-N 0 1 318.439 0.289 10 0 DCAEMN CCC[C@@H](NC(=O)CNC(=O)c1ccccc1C)c1nn[nH]n1 ZINC000177652817 416149644 /nfs/dbraw/zinc/14/96/44/416149644.db2.gz MFDGHLBOLWZVTD-GFCCVEGCSA-N 0 1 316.365 0.896 10 0 DCAEMN CC(C)CS(=O)(=O)CC(=O)N1CCCC[C@H]1c1nnc[nH]1 ZINC000179357306 416186709 /nfs/dbraw/zinc/18/67/09/416186709.db2.gz LTACBQJFYDAGPN-NSHDSACASA-N 0 1 314.411 0.929 10 0 DCAEMN CCS(=O)(=O)NCCCN1CCCC[C@H]1c1nnc[nH]1 ZINC000182698873 416229000 /nfs/dbraw/zinc/22/90/00/416229000.db2.gz HHDRZKCCQAKIMP-NSHDSACASA-N 0 1 301.416 0.661 10 0 DCAEMN CS(=O)(=O)N1CCCN(C[C@H](O)C2CCCCC2)CC1 ZINC000190322384 416277907 /nfs/dbraw/zinc/27/79/07/416277907.db2.gz HNDFEMZUAJONLU-AWEZNQCLSA-N 0 1 304.456 0.895 10 0 DCAEMN CC[C@@H]1CN(CC(=O)NC(N)=O)CCN1Cc1ccccc1 ZINC000183759459 416249751 /nfs/dbraw/zinc/24/97/51/416249751.db2.gz RSDYRCOVWSXJOR-CQSZACIVSA-N 0 1 304.394 0.778 10 0 DCAEMN CC1=CCN(CCNC(=O)N(C)CCN2CCOCC2)CC1 ZINC000358666205 416264443 /nfs/dbraw/zinc/26/44/43/416264443.db2.gz NBOIYUKTTAXDJB-UHFFFAOYSA-N 0 1 310.442 0.612 10 0 DCAEMN CC(C)N1C[C@@H](C)[C@@H](NC(=O)N[C@H](C)CS(C)(=O)=O)C1 ZINC000247380453 416332758 /nfs/dbraw/zinc/33/27/58/416332758.db2.gz PTBORQITVFRBOQ-UTUOFQBUSA-N 0 1 305.444 0.447 10 0 DCAEMN CC[C@@H]1CCCCN1C(=O)CN(C)CC(=O)N1CCNCC1 ZINC000261985357 416335883 /nfs/dbraw/zinc/33/58/83/416335883.db2.gz SAFPFBAFNXQLMX-CQSZACIVSA-N 0 1 310.442 0.141 10 0 DCAEMN CCOCCN1CCN(C(=O)[C@H]2NCCO[C@@H]2C)C[C@H]1CC ZINC000262359256 416336826 /nfs/dbraw/zinc/33/68/26/416336826.db2.gz VARFPMLJMVDBJN-KFWWJZLASA-N 0 1 313.442 0.323 10 0 DCAEMN O=C([O-])CNC(=O)C[N@@H+]1CCC[C@H](COc2ccccc2)C1 ZINC000360991951 416418658 /nfs/dbraw/zinc/41/86/58/416418658.db2.gz XTZXLNRZLCHRLH-ZDUSSCGKSA-N 0 1 306.362 0.978 10 0 DCAEMN O=C([O-])CNC(=O)C[N@H+]1CCC[C@H](COc2ccccc2)C1 ZINC000360991951 416418661 /nfs/dbraw/zinc/41/86/61/416418661.db2.gz XTZXLNRZLCHRLH-ZDUSSCGKSA-N 0 1 306.362 0.978 10 0 DCAEMN 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/nfs/dbraw/zinc/24/80/84/158248084.db2.gz MLVWFADKEJUPAG-LLVKDONJSA-N 0 1 301.350 0.124 10 0 DCAEMN C[C@@H]1CN(CCCNc2cncc(OCCO)n2)C[C@H](C)O1 ZINC000133068548 158316213 /nfs/dbraw/zinc/31/62/13/158316213.db2.gz RQDUCOYAXAITQN-BETUJISGSA-N 0 1 310.398 0.759 10 0 DCAEMN Cc1nc([C@@H]2CN(C(=O)Cc3ccc(O)cc3)CCO2)n[nH]1 ZINC000134015442 158323105 /nfs/dbraw/zinc/32/31/05/158323105.db2.gz VPEZIYSSNYBKLQ-ZDUSSCGKSA-N 0 1 302.334 0.961 10 0 DCAEMN CC(C)CN1CCO[C@@H](CNC(=O)NC[C@H](O)C(C)C)C1 ZINC000172595337 158396804 /nfs/dbraw/zinc/39/68/04/158396804.db2.gz FUTARDIPTRLPPH-KBPBESRZSA-N 0 1 301.431 0.659 10 0 DCAEMN O=C1[C@@H](N2CCC(c3ccnn3CCO)CC2)CCN1C1CC1 ZINC000328601281 159014764 /nfs/dbraw/zinc/01/47/64/159014764.db2.gz FFIQERHQIFMPCE-INIZCTEOSA-N 0 1 318.421 0.818 10 0 DCAEMN C[C@@H]1CN(C(=O)c2cc(F)cc3nn[nH]c32)CCN1CCO ZINC000328641077 159016866 /nfs/dbraw/zinc/01/68/66/159016866.db2.gz CZVJSKJOVHPNRQ-SECBINFHSA-N 0 1 307.329 0.236 10 0 DCAEMN Cc1cn[nH]c1CN1CCN([C@H](C)C(=O)N2CCOCC2)CC1 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287071665 /nfs/dbraw/zinc/07/16/65/287071665.db2.gz AOLSWEUSIFOTPO-STQMWFEESA-N 0 1 314.426 0.879 10 0 DCAEMN CC(C)CC(=O)NCCC(=O)N1CCN(C[C@H](C)O)[C@@H](C)C1 ZINC000246725882 287087217 /nfs/dbraw/zinc/08/72/17/287087217.db2.gz LWGBZYVXPABWTA-KBPBESRZSA-N 0 1 313.442 0.452 10 0 DCAEMN O[C@H](COC[C@H]1CCCO1)CN1CC[C@@](O)(C(F)(F)F)C1 ZINC000246616977 287086282 /nfs/dbraw/zinc/08/62/82/287086282.db2.gz LVUZRLOKAFXWQP-TUAOUCFPSA-N 0 1 313.316 0.542 10 0 DCAEMN C[C@H](C(=O)N(C)CC(=O)NC1CC1)N(C)C[C@@H]1CCC[C@H]1O ZINC000247200546 287091852 /nfs/dbraw/zinc/09/18/52/287091852.db2.gz YOSYXIMGRALMCL-MBNYWOFBSA-N 0 1 311.426 0.205 10 0 DCAEMN CC[N@@H+]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C[C@H]1CCCCO1 ZINC000248611709 287098739 /nfs/dbraw/zinc/09/87/39/287098739.db2.gz XQYNWJFBILHLMZ-CHWSQXEVSA-N 0 1 318.439 0.876 10 0 DCAEMN CC[N@H+]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C[C@H]1CCCCO1 ZINC000248611709 287098741 /nfs/dbraw/zinc/09/87/41/287098741.db2.gz XQYNWJFBILHLMZ-CHWSQXEVSA-N 0 1 318.439 0.876 10 0 DCAEMN 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310.398 0.341 10 0 DCAEMN Cc1nc([C@@H]2CN([C@@H](C)C(=O)NCC(F)(F)F)CCO2)n[nH]1 ZINC000173357302 416057566 /nfs/dbraw/zinc/05/75/66/416057566.db2.gz LMPBKJSNJXXCRM-CBAPKCEASA-N 0 1 321.303 0.553 10 0 DCAEMN C[C@@H]1CC[C@H](C)CN1CCNS(=O)(=O)c1cnn(C)c1 ZINC000174475453 416079955 /nfs/dbraw/zinc/07/99/55/416079955.db2.gz ZCUIWVDOQZDSQD-NWDGAFQWSA-N 0 1 300.428 0.819 10 0 DCAEMN CC(=O)N1CCC[C@H](C(=O)N2CCO[C@H](c3n[nH]c(C)n3)C2)C1 ZINC000173546425 416059489 /nfs/dbraw/zinc/05/94/89/416059489.db2.gz HJULVDALQUNPQO-STQMWFEESA-N 0 1 321.381 0.272 10 0 DCAEMN Cc1cc(NC(=O)CCN2CCO[C@H](c3n[nH]c(C)n3)C2)no1 ZINC000173660289 416062006 /nfs/dbraw/zinc/06/20/06/416062006.db2.gz IUYFIEVNPJZMCN-NSHDSACASA-N 0 1 320.353 0.812 10 0 DCAEMN CCc1nc([C@H]2CN(C(=O)CCn3cc(C)cn3)CCO2)n[nH]1 ZINC000173564620 416062074 /nfs/dbraw/zinc/06/20/74/416062074.db2.gz LOZFMUXSUVOWJX-GFCCVEGCSA-N 0 1 318.381 0.862 10 0 DCAEMN Cc1nc([C@@H]2CN(C(=O)c3cccc(C(N)=O)c3)CCO2)n[nH]1 ZINC000173604542 416062707 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/nfs/dbraw/zinc/60/28/90/417602890.db2.gz XIRGUBHFVMKCHB-UHFFFAOYSA-N 0 1 303.370 0.032 10 0 DCAEMN CC(=O)N[C@H]1CCCN(C(=O)NCCN2CC=C(C)CC2)C1 ZINC000358156479 261641601 /nfs/dbraw/zinc/64/16/01/261641601.db2.gz AANNERYRWOOZQY-HNNXBMFYSA-N 0 1 308.426 0.949 10 0 DCAEMN CCOC(=O)N1CCN(C(=O)C[N@H+]2CCOCC[C@@H]2C)CC1 ZINC000362238886 262014557 /nfs/dbraw/zinc/01/45/57/262014557.db2.gz RBJGWQSJOCPTPP-ZDUSSCGKSA-N 0 1 313.398 0.398 10 0 DCAEMN CCOC(=O)N1CCN(C(=O)CN2CCOCC[C@@H]2C)CC1 ZINC000362238886 262014558 /nfs/dbraw/zinc/01/45/58/262014558.db2.gz RBJGWQSJOCPTPP-ZDUSSCGKSA-N 0 1 313.398 0.398 10 0 DCAEMN O=C(CCNC(=O)c1cccs1)NC1(c2nn[nH]n2)CC1 ZINC000357054799 271040109 /nfs/dbraw/zinc/04/01/09/271040109.db2.gz MHPFYKORBUNION-UHFFFAOYSA-N 0 1 306.351 0.187 10 0 DCAEMN CN(Cc1ccc(-c2cc[nH]n2)o1)C[C@@H](O)CN1CCOCC1 ZINC000435133177 271554009 /nfs/dbraw/zinc/55/40/09/271554009.db2.gz PQRLZAOGNRZYST-CYBMUJFWSA-N 0 1 320.393 0.795 10 0 DCAEMN Cc1cc(C[C@H](C)NC(=O)NCCN2CCOC[C@@H]2C)n[nH]1 ZINC000487548336 272041507 /nfs/dbraw/zinc/04/15/07/272041507.db2.gz KFLPWGKKRPHSOO-AAEUAGOBSA-N 0 1 309.414 0.669 10 0 DCAEMN CCN(CCNC(=O)N1CCS(=O)(=O)[C@@H](C)C1)C1CC1 ZINC000125844876 276346367 /nfs/dbraw/zinc/34/63/67/276346367.db2.gz VRYMWQLALQXKHG-NSHDSACASA-N 0 1 303.428 0.299 10 0 DCAEMN Cc1nc2n(n1)C[C@@H](NC(=O)NCCN1CC=C(C)CC1)CC2 ZINC000545859425 288002680 /nfs/dbraw/zinc/00/26/80/288002680.db2.gz CGOQSRJGQJAUJM-AWEZNQCLSA-N 0 1 318.425 0.853 10 0 DCAEMN COc1cccc(CC(=O)N2CCN(CC(C)(C)O)[C@@H](C)C2)n1 ZINC000188723466 278008739 /nfs/dbraw/zinc/00/87/39/278008739.db2.gz VOOARAMXCOHRPQ-ZDUSSCGKSA-N 0 1 321.421 0.936 10 0 DCAEMN C[C@H](CNC(=O)N1CCS(=O)(=O)[C@@H](C)C1)N(C)C1CC1 ZINC000126932588 279331421 /nfs/dbraw/zinc/33/14/21/279331421.db2.gz ZXLCZCGFWDQJPM-MNOVXSKESA-N 0 1 303.428 0.298 10 0 DCAEMN Cn1cccc1[C@@H]1COCCN1C(=O)[C@H]1CCc2[nH]nnc2C1 ZINC000367160305 279370200 /nfs/dbraw/zinc/37/02/00/279370200.db2.gz ZVLIDMPETUIAJG-NHYWBVRUSA-N 0 1 315.377 0.848 10 0 DCAEMN Cn1cccc1[C@@H]1COCCN1C(=O)[C@H]1CCc2nn[nH]c2C1 ZINC000367160305 279370204 /nfs/dbraw/zinc/37/02/04/279370204.db2.gz ZVLIDMPETUIAJG-NHYWBVRUSA-N 0 1 315.377 0.848 10 0 DCAEMN C[C@@H]1CNCCN1C(=O)Nc1ccc2c(c1)S(=O)(=O)CC2 ZINC000333153843 288318559 /nfs/dbraw/zinc/31/85/59/288318559.db2.gz MSWIWOPLFJNWMP-SNVBAGLBSA-N 0 1 309.391 0.842 10 0 DCAEMN C[C@@H]1CN(C[C@@H]2CCCN2C(=O)CC(=O)N(C)C)C[C@H](C)O1 ZINC000174765407 297013633 /nfs/dbraw/zinc/01/36/33/297013633.db2.gz BLYHSLBHEWFVFP-MJBXVCDLSA-N 0 1 311.426 0.565 10 0 DCAEMN COC(=O)[C@@H](CC(C)C)NC(=O)CN(C)CC1(CO)CC1 ZINC000186769975 534243229 /nfs/dbraw/zinc/24/32/29/534243229.db2.gz AELIKJOAEGCFIX-GFCCVEGCSA-N 0 1 300.399 0.395 10 0 DCAEMN C[C@H](C(=O)N1CCC(C(N)=O)CC1)N1CCN2CCCC[C@H]2C1 ZINC000246248027 525955270 /nfs/dbraw/zinc/95/52/70/525955270.db2.gz VXUNHZHWXBDHOH-HIFRSBDPSA-N 0 1 322.453 0.269 10 0 DCAEMN O=C(CCCCc1cn[nH]n1)NC[C@H]1CN(C2CC2)CCO1 ZINC000157931386 526428387 /nfs/dbraw/zinc/42/83/87/526428387.db2.gz UAHLYIAAADLCJF-AWEZNQCLSA-N 0 1 307.398 0.497 10 0 DCAEMN Cc1nc([C@H]2CN(C(=O)CCCNC(=O)C3CC3)CCO2)n[nH]1 ZINC000173526636 526535285 /nfs/dbraw/zinc/53/52/85/526535285.db2.gz HPKPBUZMCKZLEL-GFCCVEGCSA-N 0 1 321.381 0.319 10 0 DCAEMN CCCc1cc(N2CC[C@@H]3OCCN(C)[C@H]3C2)n2ncnc2n1 ZINC000285112457 535399201 /nfs/dbraw/zinc/39/92/01/535399201.db2.gz RAEIONHWTUXPMX-KBPBESRZSA-N 0 1 316.409 0.986 10 0 DCAEMN Cc1nn(C)c(C)c1[C@H]1COCCN1C(=O)Cc1ccn[nH]1 ZINC000329200454 546044141 /nfs/dbraw/zinc/04/41/41/546044141.db2.gz XITXXGLHAAKDJF-CYBMUJFWSA-N 0 1 303.366 0.903 10 0 DCAEMN O=C(NCc1nnc[nH]1)[C@@H]1CCc2[nH]nc(C(F)(F)F)c2C1 ZINC000333323459 546077708 /nfs/dbraw/zinc/07/77/08/546077708.db2.gz QDMIFFKINSPWCF-ZCFIWIBFSA-N 0 1 314.271 0.968 10 0 DCAEMN Cc1nc2n(n1)CCN(C(=O)c1c[nH]nc1[C@@H]1CCCCN1)C2 ZINC000685941261 548747281 /nfs/dbraw/zinc/74/72/81/548747281.db2.gz BJZHMSNEUOZAAF-LBPRGKRZSA-N 0 1 315.381 0.780 10 0 DCAEMN CN(C)[C@@H]1CN(C(=O)CC2=CCOCC2)C[C@@H]1n1ccnn1 ZINC000888100731 661179374 /nfs/dbraw/zinc/17/93/74/661179374.db2.gz MFGSOKRDDVFYBP-KGLIPLIRSA-N 0 1 305.382 0.328 10 0 DCAEMN O=C(CN1CCN(CCCCCCO)CC1)N1CCOCC1 ZINC000175739197 657752190 /nfs/dbraw/zinc/75/21/90/657752190.db2.gz AQNKLUYZBBZZFQ-UHFFFAOYSA-N 0 1 313.442 0.016 10 0 DCAEMN Cc1oc(C(=O)[O-])cc1S(=O)(=O)N1CC[N@H+]2CCC[C@H]2C1 ZINC000250949119 665593719 /nfs/dbraw/zinc/59/37/19/665593719.db2.gz LCNBJTJGPMACPX-JTQLQIEISA-N 0 1 314.363 0.755 10 0 DCAEMN CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N[C@@H]1CCC(=O)N(C)C1 ZINC000194168268 659483574 /nfs/dbraw/zinc/48/35/74/659483574.db2.gz OBTDLFSKDIRHRF-SCZZXKLOSA-N 0 1 323.315 0.427 10 0 DCAEMN CC(C)(C)[C@@H](NC(=O)NCC[NH+]1CCSCC1)C(=O)[O-] ZINC000227401245 664534207 /nfs/dbraw/zinc/53/42/07/664534207.db2.gz RNHUSSSIZCIFSV-JTQLQIEISA-N 0 1 303.428 0.834 10 0 DCAEMN CCN1CCN(c2ccc(C(=O)OCC(=O)NC)cc2)CC1 ZINC000157888931 664513630 /nfs/dbraw/zinc/51/36/30/664513630.db2.gz JEHXAQBPJLEOCL-UHFFFAOYSA-N 0 1 305.378 0.731 10 0 DCAEMN CC[C@@H](CNC(=O)[C@@H](N)C[N@@H+](C)Cc1ccccc1)C(=O)[O-] ZINC000702400912 666954634 /nfs/dbraw/zinc/95/46/34/666954634.db2.gz JVJHLAOLMNUJLS-KBPBESRZSA-N 0 1 307.394 0.673 10 0 DCAEMN CC[C@@H](CNC(=O)[C@@H]([NH3+])CN(C)Cc1ccccc1)C(=O)[O-] ZINC000702400912 666954635 /nfs/dbraw/zinc/95/46/35/666954635.db2.gz JVJHLAOLMNUJLS-KBPBESRZSA-N 0 1 307.394 0.673 10 0 DCAEMN COc1ccc(CNC(C)(C)CNS(C)(=O)=O)cc1O ZINC000708361328 667442917 /nfs/dbraw/zinc/44/29/17/667442917.db2.gz MSMXWIMGTMQDBC-UHFFFAOYSA-N 0 1 302.396 0.818 10 0 DCAEMN CC[C@H]1CN(C(=O)N=c2nc(C)[nH]n2CC)CCN1CCOC ZINC000888529125 667637712 /nfs/dbraw/zinc/63/77/12/667637712.db2.gz QCOGJHPHYVIBQU-ZDUSSCGKSA-N 0 1 324.429 0.603 10 0 DCAEMN CN1C[C@@H](NC(=O)c2nnc3ccccc3c2O)CCC1=O ZINC000130938298 669647548 /nfs/dbraw/zinc/64/75/48/669647548.db2.gz OYJLOOFCVFMLPJ-VIFPVBQESA-N 0 1 300.318 0.274 10 0 DCAEMN CCc1ccnc(C(=O)N2CCC[C@](O)(c3c[nH]nn3)C2)c1 ZINC000794067265 669777442 /nfs/dbraw/zinc/77/74/42/669777442.db2.gz MXOSLWBPINNUFA-OAHLLOKOSA-N 0 1 301.350 0.886 10 0 DCAEMN O=C(CNC(=O)c1cscc1C(F)F)N1CCNCC1 ZINC000717243371 669790486 /nfs/dbraw/zinc/79/04/86/669790486.db2.gz XPSIZMJUELMVJH-UHFFFAOYSA-N 0 1 303.334 0.847 10 0 DCAEMN CC(C)(C)[C@@H](NC(=O)NCCC[NH+]1CCOCC1)C(=O)[O-] ZINC000040560502 669821376 /nfs/dbraw/zinc/82/13/76/669821376.db2.gz YPQZLUCIEYMFIC-NSHDSACASA-N 0 1 301.387 0.507 10 0 DCAEMN Cc1nonc1C(=O)NC[C@@H]1CCCN(C)[C@H]1c1ccnn1C ZINC000794520702 669845887 /nfs/dbraw/zinc/84/58/87/669845887.db2.gz KAPDEKCXZROVTO-SMDDNHRTSA-N 0 1 318.381 0.924 10 0 DCAEMN O=C(N[C@H]1CCc2ncnn2C1)c1nnc2ccccc2c1O ZINC000112725307 670646733 /nfs/dbraw/zinc/64/67/33/670646733.db2.gz JVEUMGPHMBRBGX-VIFPVBQESA-N 0 1 310.317 0.259 10 0 DCAEMN CC(C)N1CCO[C@@H](CN2CCN([C@@H]3CCOC3=O)CC2)C1 ZINC000105845756 672240761 /nfs/dbraw/zinc/24/07/61/672240761.db2.gz CRKVRMCUNRERAG-LSDHHAIUSA-N 0 1 311.426 0.029 10 0 DCAEMN CCc1nn(C)cc1CNC[C@]1(OC)CCS(=O)(=O)C1 ZINC000721231204 685318249 /nfs/dbraw/zinc/31/82/49/685318249.db2.gz TXVMUUYSVVHWMO-CYBMUJFWSA-N 0 1 301.412 0.276 10 0 DCAEMN COC(=O)C1=NOC2(C1)CCN(C[C@@H](O)C(F)(F)F)CC2 ZINC000161316794 685140070 /nfs/dbraw/zinc/14/00/70/685140070.db2.gz ZSVJXGBAAAJJJJ-SECBINFHSA-N 0 1 310.272 0.694 10 0 DCAEMN CN(C)S(=O)(=O)CCNC[C@H](O)c1cc(F)ccc1F ZINC000405331283 774160694 /nfs/dbraw/zinc/16/06/94/774160694.db2.gz CGUNLAKXSPFDLR-LBPRGKRZSA-N 0 1 308.350 0.479 10 0 DCAEMN COC[C@@]1(C(=O)[O-])CC[N@@H+](CC[C@@H]2CCS(=O)(=O)C2)C1 ZINC000696832617 954819067 /nfs/dbraw/zinc/81/90/67/954819067.db2.gz CQFYGLCVSRZROW-DGCLKSJQSA-N 0 1 305.396 0.234 10 0 DCAEMN Cc1nn(C)c(C)c1S(=O)(=O)N1C[C@@H]2CCCN2C[C@H]1C ZINC000246771419 282264921 /nfs/dbraw/zinc/26/49/21/282264921.db2.gz AXUZDYMWTHISSM-MFKMUULPSA-N 0 1 312.439 0.894 10 0 DCAEMN CN(CC(=O)N1CCN(Cc2ccco2)CC1)CC1(CO)CC1 ZINC000186784629 529827567 /nfs/dbraw/zinc/82/75/67/529827567.db2.gz HSOTXZCXYINRSI-UHFFFAOYSA-N 0 1 321.421 0.628 10 0 DCAEMN CCc1nc(CN2CCN(c3ccc4nncn4n3)CC2)n[nH]1 ZINC000181687004 199338267 /nfs/dbraw/zinc/33/82/67/199338267.db2.gz KDYCOMASCMDZPU-UHFFFAOYSA-N 0 1 313.369 0.127 10 0 DCAEMN CCOc1ccnc(N2CCN(C(=O)Cc3ccn[nH]3)CC2)n1 ZINC000173155541 198190058 /nfs/dbraw/zinc/19/00/58/198190058.db2.gz BVDQLCBADJNBTR-UHFFFAOYSA-N 0 1 316.365 0.490 10 0 DCAEMN CC[C@@H]1CN(C(=O)c2ccc3nncn3c2)CCN1C[C@@H](C)O ZINC000174609072 198358898 /nfs/dbraw/zinc/35/88/98/198358898.db2.gz IVKJDOIQDDZIHN-TZMCWYRMSA-N 0 1 317.393 0.647 10 0 DCAEMN O=C(Cn1c(=O)c2ccccc2[nH]c1=S)N[C@@H]1CCCOC1 ZINC000175347969 198464820 /nfs/dbraw/zinc/46/48/20/198464820.db2.gz ZKLDHLIBBIAUIH-SNVBAGLBSA-N 0 1 319.386 0.980 10 0 DCAEMN Cc1nnc(SCC(=O)N2CC[C@](O)(C(F)(F)F)C2)[nH]1 ZINC000081442990 192267179 /nfs/dbraw/zinc/26/71/79/192267179.db2.gz ZSIMJHJUQITLHR-SECBINFHSA-N 0 1 310.301 0.731 10 0 DCAEMN Cc1n[nH]c(SCC(=O)N2CC[C@](O)(C(F)(F)F)C2)n1 ZINC000081442990 192267182 /nfs/dbraw/zinc/26/71/82/192267182.db2.gz ZSIMJHJUQITLHR-SECBINFHSA-N 0 1 310.301 0.731 10 0 DCAEMN 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0 1 303.366 0.502 10 0 DCAEMN COCCN1CCN(Cc2cc(=O)n3ccsc3n2)C[C@@H]1C ZINC000105831770 194140747 /nfs/dbraw/zinc/14/07/47/194140747.db2.gz HUXWONCMPGTJSV-LBPRGKRZSA-N 0 1 322.434 0.909 10 0 DCAEMN CCCNC(=O)NC(=O)CN1CCC[C@@H](Cn2cncn2)C1 ZINC000105882643 194156339 /nfs/dbraw/zinc/15/63/39/194156339.db2.gz XOTZVEPVCLYDIK-GFCCVEGCSA-N 0 1 308.386 0.226 10 0 DCAEMN O=C(NCCCN1C(=O)CCC1=O)N1CCN2CCCC[C@@H]2C1 ZINC000106339870 194198164 /nfs/dbraw/zinc/19/81/64/194198164.db2.gz SQWNTPMRBRPUEY-CYBMUJFWSA-N 0 1 322.409 0.405 10 0 DCAEMN COCCN1C[C@H]2OCCN(c3ccnc(N(C)C)n3)[C@H]2C1 ZINC000248147884 257108824 /nfs/dbraw/zinc/10/88/24/257108824.db2.gz WFMLAKFRWLQOGQ-QWHCGFSZSA-N 0 1 307.398 0.078 10 0 DCAEMN CNC(=O)[C@@H]1CO[C@H]2CN(Cc3ccc4c(c3)OCO4)C[C@H]21 ZINC000247975768 257112736 /nfs/dbraw/zinc/11/27/36/257112736.db2.gz WEYMZQHPFRRDJB-ZOWXZIJZSA-N 0 1 304.346 0.608 10 0 DCAEMN OCc1cc2ccccc2nc1N1CC[C@@](O)(c2c[nH]nn2)C1 ZINC000284717272 131106799 /nfs/dbraw/zinc/10/67/99/131106799.db2.gz 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/nfs/dbraw/zinc/82/34/87/395823487.db2.gz BNIAFVIEISFSPK-HUUCEWRRSA-N 0 1 313.405 0.882 10 0 DCAEMN COc1ccc(C(=O)[N-]C(=O)CN2CC[C@@H](C[NH+](C)C)C2)cc1 ZINC000114479708 395834865 /nfs/dbraw/zinc/83/48/65/395834865.db2.gz NXTJAQZEXNBAGT-ZDUSSCGKSA-N 0 1 319.405 0.835 10 0 DCAEMN CCN1CCC[C@H]1CN(C)C(=O)N[C@H](C)CS(C)(=O)=O ZINC000245477187 395930859 /nfs/dbraw/zinc/93/08/59/395930859.db2.gz UHBVQSYGKPTGSY-NEPJUHHUSA-N 0 1 305.444 0.545 10 0 DCAEMN C[C@@H]1CN(C)C[C@H](C)N1C(=O)[C@H]1CS[C@]2(C)CCC(=O)N12 ZINC000245708738 395933815 /nfs/dbraw/zinc/93/38/15/395933815.db2.gz YDFVYXCQXPNYSX-NWJSVONSSA-N 0 1 311.451 0.991 10 0 DCAEMN CC(=O)NCC(=O)N[C@H]1CN(Cc2ccccc2)CC[C@H]1CO ZINC000245697307 395934380 /nfs/dbraw/zinc/93/43/80/395934380.db2.gz SIXTZGCMUBVTBA-HOTGVXAUSA-N 0 1 319.405 0.122 10 0 DCAEMN CS(=O)(=O)N1CCC[C@@H](CN2CCOC[C@H]2C2CC2)C1 ZINC000245915261 395938348 /nfs/dbraw/zinc/93/83/48/395938348.db2.gz RWMLMEKWHRBNCB-JSGCOSHPSA-N 0 1 302.440 0.769 10 0 DCAEMN 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OSRGKPOKGSUKQP-JSGCOSHPSA-N 0 1 309.414 0.407 10 0 DCAEMN CC[C@H](COC)NC(=O)N1CCN(C[C@@H](C)O)[C@H](CC)C1 ZINC000248508078 395988853 /nfs/dbraw/zinc/98/88/53/395988853.db2.gz XXPOWHAHVMCAOX-MGPQQGTHSA-N 0 1 301.431 0.898 10 0 DCAEMN CN(CC(=O)N1CCNCC1)Cc1ccnn1-c1ccccc1 ZINC000261650441 396052149 /nfs/dbraw/zinc/05/21/49/396052149.db2.gz BBKJSQIJCNTZRC-UHFFFAOYSA-N 0 1 313.405 0.736 10 0 DCAEMN CN(CC(=O)N1CCNCC1)C(=O)Cc1noc2ccccc12 ZINC000261710830 396058469 /nfs/dbraw/zinc/05/84/69/396058469.db2.gz KZHRHAXLMIACGZ-UHFFFAOYSA-N 0 1 316.361 0.261 10 0 DCAEMN C[C@@H]1CCC[C@H](NC(=O)CN(C)CC(=O)N2CCNCC2)[C@H]1C ZINC000261822590 396069589 /nfs/dbraw/zinc/06/95/89/396069589.db2.gz WRSLKPAPZMUFRR-ILXRZTDVSA-N 0 1 324.469 0.291 10 0 DCAEMN COC(C)(C)C(=O)NCc1ccc(N2CCN(C)CC2)nc1 ZINC000171589375 396119569 /nfs/dbraw/zinc/11/95/69/396119569.db2.gz NPIOXTWWJROUGU-UHFFFAOYSA-N 0 1 306.410 0.875 10 0 DCAEMN CCc1nnc(CN2CCCN(Cc3cnn(C)c3)CC2)n1C ZINC000171596092 396119637 /nfs/dbraw/zinc/11/96/37/396119637.db2.gz RHTLUNMOEWQGCB-UHFFFAOYSA-N 0 1 317.441 0.819 10 0 DCAEMN CC[C@H](CO)N1CCN(C(=O)Nc2ccc(=O)n(CC)c2)CC1 ZINC000176498726 396156349 /nfs/dbraw/zinc/15/63/49/396156349.db2.gz LPNYUZXYYMFGLG-CQSZACIVSA-N 0 1 322.409 0.789 10 0 DCAEMN CC[C@H](CO)N1CCN(C(=O)Nc2cccc(C(N)=O)c2)CC1 ZINC000176499244 396156406 /nfs/dbraw/zinc/15/64/06/396156406.db2.gz DCFVVQWEDAMLQN-CQSZACIVSA-N 0 1 320.393 0.706 10 0 DCAEMN CCCNC(=O)NC(=O)C[N@@H+]1CCC[C@@H]1Cn1cc[nH+]c1C ZINC000178319347 396194182 /nfs/dbraw/zinc/19/41/82/396194182.db2.gz ZTNDHAGXNONARG-CYBMUJFWSA-N 0 1 307.398 0.892 10 0 DCAEMN Cc1nc([C@H]2CN(C(=O)[C@@H]3CC(F)(F)CN3)CCO2)n[nH]1 ZINC000262960294 396194703 /nfs/dbraw/zinc/19/47/03/396194703.db2.gz KRVBEFZGXZXGRE-DTWKUNHWSA-N 0 1 301.297 0.010 10 0 DCAEMN CC(C)CN1CCO[C@@H](CNC(=O)[C@@H]2CC(F)(F)CN2)C1 ZINC000263025963 396198204 /nfs/dbraw/zinc/19/82/04/396198204.db2.gz RKHZBIIHDLJOHZ-RYUDHWBXSA-N 0 1 305.369 0.457 10 0 DCAEMN C[C@H](C[S@@](C)=O)NC(=O)NCCCCN1CCOCC1 ZINC000182276631 396249045 /nfs/dbraw/zinc/24/90/45/396249045.db2.gz GJHPUDRYOYUFEZ-MPBGBICISA-N 0 1 305.444 0.165 10 0 DCAEMN CCN1CCC[C@H](NC(=O)c2cn(CC3(C)COC3)nn2)C1 ZINC000184407371 396294702 /nfs/dbraw/zinc/29/47/02/396294702.db2.gz LZLOJNWOAOWZTI-LBPRGKRZSA-N 0 1 307.398 0.529 10 0 DCAEMN C[C@@H]1OCC[C@@H]1S(=O)(=O)N(C)CCCN1CCN(C)CC1 ZINC000184428430 396295258 /nfs/dbraw/zinc/29/52/58/396295258.db2.gz OSUBPNXFGOZOBB-KBPBESRZSA-N 0 1 319.471 0.063 10 0 DCAEMN C[C@H]1CN(C(=O)NCCCn2ccnn2)CCN1CC(C)(C)O ZINC000186635161 396354318 /nfs/dbraw/zinc/35/43/18/396354318.db2.gz HIGVSUSAJCCHRL-ZDUSSCGKSA-N 0 1 324.429 0.155 10 0 DCAEMN COc1ccc(O)cc1C(=O)N[C@H](C)CN1CCN(C)CC1 ZINC000186702321 396356383 /nfs/dbraw/zinc/35/63/83/396356383.db2.gz DQBUFGJBCTWSJV-GFCCVEGCSA-N 0 1 307.394 0.767 10 0 DCAEMN CCc1nc([C@H]2CN(c3cc(C)nc4ncnn43)CCO2)n[nH]1 ZINC000268811947 396373016 /nfs/dbraw/zinc/37/30/16/396373016.db2.gz MGSBOKTZEJNHPT-SNVBAGLBSA-N 0 1 314.353 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ZINC000186958759 416258135 /nfs/dbraw/zinc/25/81/35/416258135.db2.gz VTEPJPLOZJVKPW-CYBMUJFWSA-N 0 1 321.421 0.936 10 0 DCAEMN COCCN(Cc1cccnc1)C[C@H](O)CN1CCOCC1 ZINC000191127583 416285460 /nfs/dbraw/zinc/28/54/60/416285460.db2.gz LNIKYKPJBKGRAL-MRXNPFEDSA-N 0 1 309.410 0.223 10 0 DCAEMN C[C@@H]1C[C@H](C)CN(C(=O)CN2CC[C@@H](N3CCOCC3)C2)C1 ZINC000247169861 416332637 /nfs/dbraw/zinc/33/26/37/416332637.db2.gz RCAINQAFBWNGTM-OWCLPIDISA-N 0 1 309.454 0.897 10 0 DCAEMN C[C@@H](NC[C@@H](C)S(C)(=O)=O)c1ccc(S(N)(=O)=O)cc1 ZINC000359342645 416342132 /nfs/dbraw/zinc/34/21/32/416342132.db2.gz OMLJCTXPOSTQDH-NXEZZACHSA-N 0 1 320.436 0.418 10 0 DCAEMN C[C@@H](NC[C@H](C)S(C)(=O)=O)c1ccc(S(N)(=O)=O)cc1 ZINC000359342649 416342146 /nfs/dbraw/zinc/34/21/46/416342146.db2.gz OMLJCTXPOSTQDH-VHSXEESVSA-N 0 1 320.436 0.418 10 0 DCAEMN CC(C)(C)CCS(=O)(=O)N1CC[C@](O)(c2c[nH]nn2)C1 ZINC000583616433 416477805 /nfs/dbraw/zinc/47/78/05/416477805.db2.gz RDHCUQMKQDRSIP-GFCCVEGCSA-N 0 1 302.400 0.464 10 0 DCAEMN 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/nfs/dbraw/zinc/10/19/01/396101901.db2.gz LGTFYTCPJMBYGT-UHFFFAOYSA-N 0 1 311.332 0.398 10 0 DCAEMN CN(CC(=O)N1CCNCC1)c1ccc(OC(F)F)cn1 ZINC000262196485 396109504 /nfs/dbraw/zinc/10/95/04/396109504.db2.gz KCOMALJQQCELCK-UHFFFAOYSA-N 0 1 300.309 0.551 10 0 DCAEMN CN[C@@H](C(=O)N1CCN(C(=O)C(C)C)CC1)c1cnn(C)c1 ZINC000262252866 396115069 /nfs/dbraw/zinc/11/50/69/396115069.db2.gz STMAJNVBZAHZGM-CYBMUJFWSA-N 0 1 307.398 0.007 10 0 DCAEMN COC[C@@H](N)C(=O)N1CCC[C@H](C(=O)Nc2cccc(C)n2)C1 ZINC000262330365 396125250 /nfs/dbraw/zinc/12/52/50/396125250.db2.gz GOLZRASKQLHIJB-QWHCGFSZSA-N 0 1 320.393 0.541 10 0 DCAEMN CCN(CC)C(=O)[C@H]1CCCN1C[C@H](O)CN1CCCC1=O ZINC000171883623 396127673 /nfs/dbraw/zinc/12/76/73/396127673.db2.gz DJQFHFOQOFEGMX-UONOGXRCSA-N 0 1 311.426 0.303 10 0 DCAEMN Cc1nc([C@@H]2CN(C(=O)CCCNC(=O)C3CC3)CCO2)n[nH]1 ZINC000173526622 396135497 /nfs/dbraw/zinc/13/54/97/396135497.db2.gz HPKPBUZMCKZLEL-LBPRGKRZSA-N 0 1 321.381 0.319 10 0 DCAEMN CC[C@@H]1CN(C(=O)CCOCCOC)CCN1C[C@@H](C)O 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/nfs/dbraw/zinc/14/41/76/159144176.db2.gz FFHMHPXXBRBEJG-AWEZNQCLSA-N 0 1 317.455 0.260 10 0 DCAEMN O=C(N[C@H]1CCc2nc[nH]c2C1)[C@H]1COCCN1CC1CCC1 ZINC000332851876 159215669 /nfs/dbraw/zinc/21/56/69/159215669.db2.gz VPQAWIJCVJWRNQ-XJKSGUPXSA-N 0 1 318.421 0.884 10 0 DCAEMN Cc1nc([C@H]2CCCCN2C(=O)CS(=O)(=O)N(C)C)n[nH]1 ZINC000407980313 160001375 /nfs/dbraw/zinc/00/13/75/160001375.db2.gz HQDIMUBBXDUBFH-SNVBAGLBSA-N 0 1 315.399 0.058 10 0 DCAEMN Cc1nc([C@@H]2CCCCN2C(=O)CN2C(=O)CN(C)C2=O)n[nH]1 ZINC000407981280 160001829 /nfs/dbraw/zinc/00/18/29/160001829.db2.gz RSXMWTKLOCJLRH-JTQLQIEISA-N 0 1 320.353 0.061 10 0 DCAEMN COC(=O)[C@@H]1CCN(CC(=O)N2CCO[C@H]3CCCC[C@@H]32)C1 ZINC000407996477 160006014 /nfs/dbraw/zinc/00/60/14/160006014.db2.gz MLLOXHPZTCQSAY-RDBSUJKOSA-N 0 1 310.394 0.651 10 0 DCAEMN O=C(CCCN1C(=O)CNC1=O)N1CCN2CCCC[C@H]2C1 ZINC000408021938 160013933 /nfs/dbraw/zinc/01/39/33/160013933.db2.gz KIXAQKAYOIEVFG-LBPRGKRZSA-N 0 1 308.382 0.015 10 0 DCAEMN 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160064049 /nfs/dbraw/zinc/06/40/49/160064049.db2.gz LVTOXVMJNFOSLR-NSHDSACASA-N 0 1 303.322 0.736 10 0 DCAEMN CCN1CCC(N(C)S(=O)(=O)N2C[C@@H](C)OC[C@@H]2C)CC1 ZINC000408237658 160065950 /nfs/dbraw/zinc/06/59/50/160065950.db2.gz RFBPQERWECQQPK-QWHCGFSZSA-N 0 1 319.471 0.757 10 0 DCAEMN CC[N@@H+]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)c1cn(C)nc1C ZINC000408452193 160110654 /nfs/dbraw/zinc/11/06/54/160110654.db2.gz OAKMHPDDEWKOFU-LLVKDONJSA-N 0 1 314.411 0.408 10 0 DCAEMN CC[N@H+]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)c1cn(C)nc1C ZINC000408452193 160110656 /nfs/dbraw/zinc/11/06/56/160110656.db2.gz OAKMHPDDEWKOFU-LLVKDONJSA-N 0 1 314.411 0.408 10 0 DCAEMN CCCNC(=O)CCCC(=O)N1CCN([C@H](CC)CO)CC1 ZINC000131532042 287001023 /nfs/dbraw/zinc/00/10/23/287001023.db2.gz VJGFIBWUBRBYLB-CQSZACIVSA-N 0 1 313.442 0.598 10 0 DCAEMN CN1CCN(c2cc(C(=O)N3CCC[C@](C)(O)C3)ccn2)CC1 ZINC000152631153 287043229 /nfs/dbraw/zinc/04/32/29/287043229.db2.gz OBVGNJXXIXBVHF-KRWDZBQOSA-N 0 1 318.421 0.820 10 0 DCAEMN 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/nfs/dbraw/zinc/09/68/61/287096861.db2.gz QQBIZNYOILBWOC-NEPJUHHUSA-N 0 1 304.412 0.486 10 0 DCAEMN CCN(CCS(C)(=O)=O)C(=O)N[C@H]1CN(C(C)C)C[C@H]1C ZINC000245534310 685157333 /nfs/dbraw/zinc/15/73/33/685157333.db2.gz YOUYRSQBZYOXBI-OLZOCXBDSA-N 0 1 319.471 0.791 10 0 DCAEMN O=C(NC1(c2nn[n-]n2)CC1)c1ccnc(N2CCCCC2)n1 ZINC000357054465 287203201 /nfs/dbraw/zinc/20/32/01/287203201.db2.gz UCMSBILYRYWGKA-UHFFFAOYSA-N 0 1 314.353 0.399 10 0 DCAEMN O=C(NC1(c2nn[nH]n2)CC1)c1ccnc(N2CCCCC2)n1 ZINC000357054465 287203204 /nfs/dbraw/zinc/20/32/04/287203204.db2.gz UCMSBILYRYWGKA-UHFFFAOYSA-N 0 1 314.353 0.399 10 0 DCAEMN CN(CC(=O)N1CCCC1)C[C@@H]1C[C@H](F)CN1c1ccncn1 ZINC000279415256 415514973 /nfs/dbraw/zinc/51/49/73/415514973.db2.gz WJFZWJWFQJCUGY-KBPBESRZSA-N 0 1 321.400 0.948 10 0 DCAEMN CC(C)N1CCO[C@@H](CN2CCN(C(=O)c3cn[nH]c3)CC2)C1 ZINC000105818405 415638254 /nfs/dbraw/zinc/63/82/54/415638254.db2.gz SCKUKKVWAKAWBR-HNNXBMFYSA-N 0 1 321.425 0.277 10 0 DCAEMN 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/nfs/dbraw/zinc/22/05/68/416220568.db2.gz UAWKEAOWBBJAPS-QWRGUYRKSA-N 0 1 316.369 0.624 10 0 DCAEMN C[C@@H]1CN(C(=O)NCc2ccnn2C)CCN1CC(C)(C)O ZINC000187482569 416260425 /nfs/dbraw/zinc/26/04/25/416260425.db2.gz KMDYNLLPWPEZOT-GFCCVEGCSA-N 0 1 309.414 0.407 10 0 DCAEMN O=S(=O)(CCN1CCCC1)N1CCCC[C@@H]1c1nc[nH]n1 ZINC000189447815 416266335 /nfs/dbraw/zinc/26/63/35/416266335.db2.gz JWJGQXPRDRQCJF-GFCCVEGCSA-N 0 1 313.427 0.757 10 0 DCAEMN O=C(NCCCCN1CCOCC1)N[C@@H]1CCC[C@@H]1CCO ZINC000190238236 416275425 /nfs/dbraw/zinc/27/54/25/416275425.db2.gz MGQKSZAGFKANQZ-HUUCEWRRSA-N 0 1 313.442 0.949 10 0 DCAEMN O=C(NCCCCN1CCOCC1)N[C@H]1CCC[C@@H]1CCO ZINC000190238274 416276419 /nfs/dbraw/zinc/27/64/19/416276419.db2.gz MGQKSZAGFKANQZ-CABCVRRESA-N 0 1 313.442 0.949 10 0 DCAEMN CN1CCN(c2cc(C(=O)N[C@H](CO)C(C)(C)C)ccn2)CC1 ZINC000192882081 416311047 /nfs/dbraw/zinc/31/10/47/416311047.db2.gz BWBYHEGHTLLXHS-CQSZACIVSA-N 0 1 320.437 0.970 10 0 DCAEMN C[C@@H]1CC(O)C[C@@H](C)N1CC(=O)NCC(=O)OC(C)(C)C 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/nfs/dbraw/zinc/11/82/90/397118290.db2.gz YQZOMOYOFRESSH-JHJVBQTASA-N 0 1 306.414 0.996 10 0 DCAEMN Cc1cncc(C=CC(=O)N2CCO[C@@H](c3nn[nH]n3)C2)c1 ZINC000378199893 397210706 /nfs/dbraw/zinc/21/07/06/397210706.db2.gz JRDUJLLAGVNKSN-QAVQXKDTSA-N 0 1 300.322 0.516 10 0 DCAEMN COCC[C@H](C)S(=O)(=O)N1CCO[C@@H]2CCN(C)C[C@@H]21 ZINC000408027865 397345370 /nfs/dbraw/zinc/34/53/70/397345370.db2.gz NADFYCUUUNXSGH-RWMBFGLXSA-N 0 1 306.428 0.146 10 0 DCAEMN COC(C)(C)C(=O)N1CCC(O)(CN2CCOCC2)CC1 ZINC000408186996 397349415 /nfs/dbraw/zinc/34/94/15/397349415.db2.gz KIEMARPLGLZWLO-UHFFFAOYSA-N 0 1 300.399 0.097 10 0 DCAEMN CCCN(CCC)S(=O)(=O)N1CC[C@H]2OCCN[C@H]2C1 ZINC000404150232 397328255 /nfs/dbraw/zinc/32/82/55/397328255.db2.gz LRWLAENLVDZROG-QWHCGFSZSA-N 0 1 305.444 0.416 10 0 DCAEMN C=Cn1cc(CN[C@H]2CCCN(Cc3nccn3C)C2=O)cn1 ZINC000578290355 397415736 /nfs/dbraw/zinc/41/57/36/397415736.db2.gz YTPMDBSJPPCEQS-AWEZNQCLSA-N 0 1 314.393 0.998 10 0 DCAEMN Cc1nc([C@H]2CCCCN2C(=O)[C@@H](C)NS(C)(=O)=O)n[nH]1 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10 0 DCAEMN Cn1ccnc1C[C@@H]1CCCN(CCNS(C)(=O)=O)C1 ZINC000119986432 158192078 /nfs/dbraw/zinc/19/20/78/158192078.db2.gz MRGIKQWZSVKEGA-LBPRGKRZSA-N 0 1 300.428 0.224 10 0 DCAEMN COc1ccc([C@H](C)NCC(=O)N2CCNC(=O)C2)cc1F ZINC000121555201 158211575 /nfs/dbraw/zinc/21/15/75/158211575.db2.gz GDIGVFQLROKZGY-JTQLQIEISA-N 0 1 309.341 0.443 10 0 DCAEMN CCc1cc(=O)[nH]c(CN2CCO[C@H](c3n[nH]c(C)n3)C2)n1 ZINC000121560884 158211599 /nfs/dbraw/zinc/21/15/99/158211599.db2.gz LZRBSOYZCMCGGQ-NSHDSACASA-N 0 1 304.354 0.745 10 0 DCAEMN CCS(=O)(=O)NCCC[N@@H+]1CCC[C@H]1Cn1cc[nH+]c1C ZINC000133444330 158319506 /nfs/dbraw/zinc/31/95/06/158319506.db2.gz FAPXUORFZOBBMB-AWEZNQCLSA-N 0 1 314.455 0.985 10 0 DCAEMN CCOCCCNC(=O)N1CCO[C@H](c2n[nH]c(CC)n2)C1 ZINC000136251607 158342746 /nfs/dbraw/zinc/34/27/46/158342746.db2.gz YLHUZEKCFRKTCJ-NSHDSACASA-N 0 1 311.386 0.877 10 0 DCAEMN Cc1cc(=O)[nH]cc1C(=O)NCCCN1C[C@@H](C)O[C@@H](C)C1 ZINC000164946854 158363774 /nfs/dbraw/zinc/36/37/74/158363774.db2.gz HOPDDMFRXUCCTO-BETUJISGSA-N 0 1 307.394 0.912 10 0 DCAEMN C[C@@H]1CN(Cc2ccccn2)CC[C@@H]1NC(=O)NCCC(N)=O ZINC000172173534 158391417 /nfs/dbraw/zinc/39/14/17/158391417.db2.gz QVVXHESMMHZAMK-OCCSQVGLSA-N 0 1 319.409 0.467 10 0 DCAEMN CC(C)N1CCO[C@@H](CN2CCN(C(=O)NCC3CC3)CC2)C1 ZINC000172324026 158393890 /nfs/dbraw/zinc/39/38/90/158393890.db2.gz GZUJUSAEQKJJEY-INIZCTEOSA-N 0 1 324.469 0.833 10 0 DCAEMN Cc1nc([C@@H]2CCCCN2C(=O)c2ccc(=O)n(C)n2)n[nH]1 ZINC000328730088 159025103 /nfs/dbraw/zinc/02/51/03/159025103.db2.gz HTVVQMUNSXZNPV-NSHDSACASA-N 0 1 302.338 0.574 10 0 DCAEMN O=C(C[C@@H]1CCCCC(=O)N1)N1CCOC[C@@H]1c1nnc[nH]1 ZINC000328872602 159037384 /nfs/dbraw/zinc/03/73/84/159037384.db2.gz DWYGTZCTRGSAGB-WDEREUQCSA-N 0 1 307.354 0.994 10 0 DCAEMN COc1cccc(CC(=O)N2CCOC[C@@H]2c2nnc[nH]2)n1 ZINC000329071537 159057769 /nfs/dbraw/zinc/05/77/69/159057769.db2.gz NVKZXXMGBUDHAU-LLVKDONJSA-N 0 1 303.322 0.351 10 0 DCAEMN C[C@@]1(C(=O)N2CCN(C[C@@H]3CCOC3)CC2)CCCNC1=O ZINC000330291217 159157751 /nfs/dbraw/zinc/15/77/51/159157751.db2.gz CSUQOCNZRKVGOV-XJKSGUPXSA-N 0 1 309.410 0.924 10 0 DCAEMN CC(C)(C)CCS(=O)(=O)N1CCOC[C@@H]1c1nnc[nH]1 ZINC000408018214 160013354 /nfs/dbraw/zinc/01/33/54/160013354.db2.gz YVVROAXDWFJQIV-SNVBAGLBSA-N 0 1 302.400 0.944 10 0 DCAEMN CO[C@H]1C[C@@H](C(=O)N2CCC(c3cnn(C)c3)CC2)N(C)C1 ZINC000408037566 160019548 /nfs/dbraw/zinc/01/95/48/160019548.db2.gz BFZQBOXNBWLFOK-GJZGRUSLSA-N 0 1 306.410 0.845 10 0 DCAEMN CC1CCN(C(=O)C(=O)N2CCO[C@H]3CCN(C)C[C@H]32)CC1 ZINC000408043683 160020914 /nfs/dbraw/zinc/02/09/14/160020914.db2.gz YORWPPBFYHCIRK-KGLIPLIRSA-N 0 1 309.410 0.176 10 0 DCAEMN Cc1n[nH]c(=O)c(C(=O)N2CCN(C[C@H](C)O)[C@H](C)C2)c1C ZINC000408110981 160038161 /nfs/dbraw/zinc/03/81/61/160038161.db2.gz XRJIZRKWSPNJFQ-ZJUUUORDSA-N 0 1 308.382 0.326 10 0 DCAEMN CNC(=O)NC(=O)[C@@H](C)N1CCC[C@@H](C(=O)N2CCCC2)C1 ZINC000408135064 160045191 /nfs/dbraw/zinc/04/51/91/160045191.db2.gz XBUVFPUVEUSDQW-VXGBXAGGSA-N 0 1 310.398 0.165 10 0 DCAEMN 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417460974 /nfs/dbraw/zinc/46/09/74/417460974.db2.gz BNFFUNSMPAOECN-NSHDSACASA-N 0 1 307.350 0.624 10 0 DCAEMN CCOC(=O)[C@H]1CN(C(=O)CN(CC)C2CC2)CC12COC2 ZINC000452259956 417462402 /nfs/dbraw/zinc/46/24/02/417462402.db2.gz JZAXGEHIKNZETH-CYBMUJFWSA-N 0 1 310.394 0.509 10 0 DCAEMN CCOC(=O)[C@@H]1CN(C(=O)[C@@H]2CCCN2C2CC2)CC12COC2 ZINC000452265247 417464870 /nfs/dbraw/zinc/46/48/70/417464870.db2.gz PYUCOVNJXMTDGT-KBPBESRZSA-N 0 1 322.405 0.651 10 0 DCAEMN C[C@@H]1NC(=O)CC[C@@H]1Nc1nc(C(F)(F)F)nc2[nH]cnc21 ZINC000575037174 417500490 /nfs/dbraw/zinc/50/04/90/417500490.db2.gz PMDAVAMPDMUYQU-WDSKDSINSA-N 0 1 314.271 1.451 10 0 DCAEMN CO[C@@H]1CN(C(=O)N[C@@H](C)CN2CCN(C)CC2)CC[C@@H]1C ZINC000187623622 261124202 /nfs/dbraw/zinc/12/42/02/261124202.db2.gz SHHLEVNJZAUXBD-SOUVJXGZSA-N 0 1 312.458 0.689 10 0 DCAEMN CO[C@H]1CN(CC(=O)NC2CCN(C(C)=O)CC2)CC[C@H]1C ZINC000189307791 261131667 /nfs/dbraw/zinc/13/16/67/261131667.db2.gz CYVNYNSMOXOYST-DOMZBBRYSA-N 0 1 311.426 0.470 10 0 DCAEMN C[C@H](COCc1ccccc1)NC(=O)C(=O)N1CCNCC1 ZINC000390806217 262160080 /nfs/dbraw/zinc/16/00/80/262160080.db2.gz JHOIKVZYZUVGCW-CYBMUJFWSA-N 0 1 305.378 0.140 10 0 DCAEMN CCOC(=O)c1cnc(C)c(C(=O)NC2(c3nn[n-]n3)CC2)c1 ZINC000357055983 271039855 /nfs/dbraw/zinc/03/98/55/271039855.db2.gz WRLYPLDGTJXCHN-UHFFFAOYSA-N 0 1 316.321 0.499 10 0 DCAEMN CCOC(=O)c1cnc(C)c(C(=O)NC2(c3nn[nH]n3)CC2)c1 ZINC000357055983 271039857 /nfs/dbraw/zinc/03/98/57/271039857.db2.gz WRLYPLDGTJXCHN-UHFFFAOYSA-N 0 1 316.321 0.499 10 0 DCAEMN Cc1nnc(-c2ccc(C(=O)NC3(c4nn[n-]n4)CC3)cc2)o1 ZINC000357056357 271040159 /nfs/dbraw/zinc/04/01/59/271040159.db2.gz OPTWSNAKAJJMFC-UHFFFAOYSA-N 0 1 311.305 0.977 10 0 DCAEMN Cc1nnc(-c2ccc(C(=O)NC3(c4nn[nH]n4)CC3)cc2)o1 ZINC000357056357 271040162 /nfs/dbraw/zinc/04/01/62/271040162.db2.gz OPTWSNAKAJJMFC-UHFFFAOYSA-N 0 1 311.305 0.977 10 0 DCAEMN O=C(CS(=O)(=O)c1ncc[nH]1)Nc1ccc2c(c1)OCO2 ZINC000361274864 271177102 /nfs/dbraw/zinc/17/71/02/271177102.db2.gz DEGXLFGGFPNPIR-UHFFFAOYSA-N 0 1 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/nfs/dbraw/zinc/33/26/59/289332659.db2.gz NZNKXNRXYSPOLC-WQGACYEGSA-N 0 1 309.410 0.990 10 0 DCAEMN Cc1nc([C@@H]2CN(C(=O)[C@H]3CCCn4ccnc43)CCO2)n[nH]1 ZINC000176473306 293125067 /nfs/dbraw/zinc/12/50/67/293125067.db2.gz HTGJDPPXBKIUFX-RYUDHWBXSA-N 0 1 316.365 0.787 10 0 DCAEMN C[C@@H]1CNCCN1C(=O)N[C@H]1CCCN(CC(F)(F)F)C1=O ZINC000333542547 297102842 /nfs/dbraw/zinc/10/28/42/297102842.db2.gz JKKCHHLUDWFAND-ZJUUUORDSA-N 0 1 322.331 0.543 10 0 DCAEMN COc1ccc(O)cc1C(=O)NC[C@H](C)N1CCN(C)CC1 ZINC000186923897 534211472 /nfs/dbraw/zinc/21/14/72/534211472.db2.gz VJVKDKMDDMEUOY-LBPRGKRZSA-N 0 1 307.394 0.767 10 0 DCAEMN CCOCCCNC(=O)[C@@H](C)N1CCC(n2cncn2)CC1 ZINC000156563055 521714125 /nfs/dbraw/zinc/71/41/25/521714125.db2.gz WYKAKXFDDXOXMU-CYBMUJFWSA-N 0 1 309.414 0.846 10 0 DCAEMN CN1CCN(C)[C@@H](CNc2ncncc2Br)C1 ZINC000227458058 523888477 /nfs/dbraw/zinc/88/84/77/523888477.db2.gz ORQDCYCVTZVAOH-VIFPVBQESA-N 0 1 300.204 0.897 10 0 DCAEMN C[C@H](C(=O)NC[C@@H]1CCCO1)N1CCC(n2cncn2)CC1 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0.832 10 0 DCAEMN CS(=O)(=O)[C@@H]1CCCC[C@H]1NC[C@@H]1CCCS1(=O)=O ZINC000183344380 666028174 /nfs/dbraw/zinc/02/81/74/666028174.db2.gz SSZKMGGLHBSRKW-QJPTWQEYSA-N 0 1 309.453 0.509 10 0 DCAEMN CC(=O)N1CCc2ccccc2[C@@H]1CC(=O)NCc1c[nH]nn1 ZINC000734361769 666869161 /nfs/dbraw/zinc/86/91/61/666869161.db2.gz RCTURJASOKEZNH-HNNXBMFYSA-N 0 1 313.361 0.957 10 0 DCAEMN CN(Cc1ccccc1)C[C@@H](N)c1nc(Cn2cncn2)no1 ZINC000702188741 666924004 /nfs/dbraw/zinc/92/40/04/666924004.db2.gz QEHHZCSEUMDCCD-CYBMUJFWSA-N 0 1 313.365 0.841 10 0 DCAEMN CCS[C@@H]1CCC[C@H]1NC(=O)[C@]1(COC)CNCCO1 ZINC000710739508 667446056 /nfs/dbraw/zinc/44/60/56/667446056.db2.gz CWNUNTBUNZDEOA-YRGRVCCFSA-N 0 1 302.440 0.782 10 0 DCAEMN COC[C@@]1(C(=O)N2CC[C@H]3CC[C@@H](C2)S3)CNCCO1 ZINC000710842322 667446520 /nfs/dbraw/zinc/44/65/20/667446520.db2.gz IIDFAUHDICKZHC-MBNYWOFBSA-N 0 1 300.424 0.488 10 0 DCAEMN Cn1cc([C@@H]2[C@@H](CNCc3cnn(C)n3)CCC(=O)N2C)cn1 ZINC000886081952 667729960 /nfs/dbraw/zinc/72/99/60/667729960.db2.gz KWEZSYVZAJQVKT-ABAIWWIYSA-N 0 1 317.397 0.248 10 0 DCAEMN CC[C@H](CO)N1CCN(c2nc(C)nc3c2cnn3C)CC1 ZINC000742424538 667791475 /nfs/dbraw/zinc/79/14/75/667791475.db2.gz IZOGXARCHUUEMZ-GFCCVEGCSA-N 0 1 304.398 0.565 10 0 DCAEMN CCOC(=O)N1CCN(C(=O)[C@H]2CCc3[nH]cnc3C2)CC1 ZINC000220521092 667795949 /nfs/dbraw/zinc/79/59/49/667795949.db2.gz RHQZUFAVFHABJG-NSHDSACASA-N 0 1 306.366 0.815 10 0 DCAEMN CCN(CC)[C@H](C)CNC(=O)N(CCS(C)(=O)=O)C1CC1 ZINC000127948534 669089008 /nfs/dbraw/zinc/08/90/08/669089008.db2.gz CTDHSVBWTHVERS-GFCCVEGCSA-N 0 1 319.471 0.935 10 0 DCAEMN Cc1cccc(S(=O)(=O)N2CCC[C@](O)(c3c[nH]nn3)C2)c1 ZINC000793881718 669748791 /nfs/dbraw/zinc/74/87/91/669748791.db2.gz MQBRGWIAFVDVMD-CQSZACIVSA-N 0 1 322.390 0.785 10 0 DCAEMN CC(C)n1cc([C@@]2(O)CCCN(C(=O)[C@@H]3CCCN3C)C2)nn1 ZINC000794117867 669792532 /nfs/dbraw/zinc/79/25/32/669792532.db2.gz OPYFXDKEMSXRPM-XJKSGUPXSA-N 0 1 321.425 0.763 10 0 DCAEMN C[C@H]1CN(CC(=O)[N-]OCc2ccccc2)CC[N@@H+]1CCO ZINC000187678573 669948041 /nfs/dbraw/zinc/94/80/41/669948041.db2.gz HHUAZZJTOUSYCD-AWEZNQCLSA-N 0 1 307.394 0.233 10 0 DCAEMN C[C@H]1CN(CC(=O)[N-]OCc2ccccc2)CC[N@H+]1CCO ZINC000187678573 669948046 /nfs/dbraw/zinc/94/80/46/669948046.db2.gz HHUAZZJTOUSYCD-AWEZNQCLSA-N 0 1 307.394 0.233 10 0 DCAEMN O=C([O-])C[N@H+]1CCCN(S(=O)(=O)CCCC2CC2)CC1 ZINC000715024683 670201935 /nfs/dbraw/zinc/20/19/35/670201935.db2.gz ZKVQJIGGZGJHRD-UHFFFAOYSA-N 0 1 304.412 0.599 10 0 DCAEMN C[C@H](CNC(=O)c1nnc2ccccc2c1O)N1CCOCC1 ZINC000109946093 670981351 /nfs/dbraw/zinc/98/13/51/670981351.db2.gz OPGKGZLOAQZDNF-LLVKDONJSA-N 0 1 316.361 0.374 10 0 DCAEMN C[C@H](C(=O)[O-])N(C)C(=O)N[C@H]1CCC[N@H+]2CCSC[C@H]12 ZINC000720482232 685313187 /nfs/dbraw/zinc/31/31/87/685313187.db2.gz KAOVKXMMABNUDW-OUAUKWLOSA-N 0 1 301.412 0.681 10 0 DCAEMN O=S(=O)(N[C@@H]1CCCN2CCSC[C@H]12)c1ncc[nH]1 ZINC000720477397 685313925 /nfs/dbraw/zinc/31/39/25/685313925.db2.gz TYYVGHJOGBGODK-NXEZZACHSA-N 0 1 302.425 0.268 10 0 DCAEMN C[C@H](NCCS(C)(=O)=O)c1ccc(S(N)(=O)=O)cc1 ZINC000037740807 685053262 /nfs/dbraw/zinc/05/32/62/685053262.db2.gz JDYPZMGSBPDCPG-VIFPVBQESA-N 0 1 306.409 0.029 10 0 DCAEMN COCCN1CCN(CN2C[C@](C)(COC)CC2=O)C[C@@H]1C ZINC000245423189 685156540 /nfs/dbraw/zinc/15/65/40/685156540.db2.gz QUBFJRMVOPWHSO-GOEBONIOSA-N 0 1 313.442 0.481 10 0 DCAEMN CC(=O)N1CCC(NC(=O)CN2C[C@H]3CCC[C@@H](C2)C3O)CC1 ZINC000172048587 1183801171 /nfs/dbraw/zinc/80/11/71/1183801171.db2.gz TZVHWMLSOIBRGO-VMZNBEPHSA-N 0 1 323.437 0.206 10 0 DCAEMN C[C@]1(C(=O)[O-])CCC[N@@H+](C[C@H]2CCN(S(C)(=O)=O)C2)C1 ZINC000690819726 976337819 /nfs/dbraw/zinc/33/78/19/976337819.db2.gz WPTQGYVHCWPRCT-YPMHNXCESA-N 0 1 304.412 0.455 10 0 DCAEMN CC(C)[N@@H+](C)C[C@H](C)NS(=O)(=O)c1cc(C(=O)[O-])co1 ZINC000694210129 976682647 /nfs/dbraw/zinc/68/26/47/976682647.db2.gz SCPDNOGJLBIEPB-VIFPVBQESA-N 0 1 304.368 0.985 10 0 DCAEMN CC(C)(C)OC(=O)[C@H]1CN([C@H](C(=O)[O-])c2ccncc2)[C@@H]1[NH3+] ZINC000090624540 185307243 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ZINC000164471127 545876248 /nfs/dbraw/zinc/87/62/48/545876248.db2.gz IQEPDSFMYBXOBT-WDEREUQCSA-N 0 1 302.378 0.703 10 0 DCAEMN CNC(=O)[C@H](NCC(=O)NCc1cccc(OC)c1)C(C)C ZINC000183639510 545908230 /nfs/dbraw/zinc/90/82/30/545908230.db2.gz NKOBTTJWSIEATJ-OAHLLOKOSA-N 0 1 307.394 0.672 10 0 DCAEMN CNC(=O)[C@H](NCC(=O)N1CCO[C@@H]2CCCC[C@H]21)C(C)C ZINC000245977762 545962856 /nfs/dbraw/zinc/96/28/56/545962856.db2.gz AJZLGBLOVLHPAA-UMVBOHGHSA-N 0 1 311.426 0.517 10 0 DCAEMN COCCN1CCC[C@H]1CNS(=O)(=O)CC[C@H]1CCCO1 ZINC000246369298 545964745 /nfs/dbraw/zinc/96/47/45/545964745.db2.gz JAMXJMORHVJCCA-UONOGXRCSA-N 0 1 320.455 0.586 10 0 DCAEMN NS(=O)(=O)c1ccc(CNC[C@H]2CC[C@H](C3CC3)O2)o1 ZINC000722313318 660701076 /nfs/dbraw/zinc/70/10/76/660701076.db2.gz XEQCSGRMAFXAQV-ZYHUDNBSSA-N 0 1 300.380 0.974 10 0 DCAEMN CC[N@@H+]1CCCC[C@H]1C(=O)[N-]S(=O)(=O)CCCCOC ZINC000184697712 659229002 /nfs/dbraw/zinc/22/90/02/659229002.db2.gz ITFVNLAYTTXAFQ-LBPRGKRZSA-N 0 1 306.428 0.733 10 0 DCAEMN CC[N@H+]1CCCC[C@H]1C(=O)[N-]S(=O)(=O)CCCCOC ZINC000184697712 659229004 /nfs/dbraw/zinc/22/90/04/659229004.db2.gz ITFVNLAYTTXAFQ-LBPRGKRZSA-N 0 1 306.428 0.733 10 0 DCAEMN Cc1nn[nH]c1C(=O)N1CCC[C@@H]1C(=O)Nc1nccs1 ZINC000188568509 659339002 /nfs/dbraw/zinc/33/90/02/659339002.db2.gz CNTIDWOSDCBDBJ-MRVPVSSYSA-N 0 1 306.351 0.813 10 0 DCAEMN Cc1nc(C)n([C@@H]2CCCN(C(=O)[C@]3(C)C[C@@H](O)CN3C)C2)n1 ZINC000900604695 663259939 /nfs/dbraw/zinc/25/99/39/663259939.db2.gz SUQPVMYHGPSVNM-FMKPAKJESA-N 0 1 321.425 0.514 10 0 DCAEMN CNc1nc(C)ccc1C(=O)N1CCOC[C@H]1c1nnc[nH]1 ZINC000908087540 663731219 /nfs/dbraw/zinc/73/12/19/663731219.db2.gz WKPJGOOMWQUHCT-NSHDSACASA-N 0 1 302.338 0.764 10 0 DCAEMN Cn1nnc(Br)c1C(=O)N1CC[C@H](N2CCC2)C1 ZINC000702237997 666932086 /nfs/dbraw/zinc/93/20/86/666932086.db2.gz BYUMQWOSTJDMRA-QMMMGPOBSA-N 0 1 314.187 0.498 10 0 DCAEMN CCc1nnc(CNCCCN(CC)S(C)(=O)=O)s1 ZINC000702671153 666983638 /nfs/dbraw/zinc/98/36/38/666983638.db2.gz SRNIOEISJQWEMO-UHFFFAOYSA-N 0 1 306.457 0.862 10 0 DCAEMN C[C@H](C(=O)NCC1(S(N)(=O)=O)CC1)N1[C@H](C)CC[C@H]1C ZINC000713988812 670173396 /nfs/dbraw/zinc/17/33/96/670173396.db2.gz MWECBSYJHOYBOC-GMTAPVOTSA-N 0 1 303.428 0.185 10 0 DCAEMN C[C@H](NC1CC(S(C)(=O)=O)C1)C(=O)NCc1ccco1 ZINC000715197664 670205695 /nfs/dbraw/zinc/20/56/95/670205695.db2.gz HZQYPJWEXSHZTJ-BMQDGWLCSA-N 0 1 300.380 0.450 10 0 DCAEMN CC(C)N1CCO[C@H](CN2CCN([C@@H]3CCOC3=O)CC2)C1 ZINC000105845750 672240857 /nfs/dbraw/zinc/24/08/57/672240857.db2.gz CRKVRMCUNRERAG-HUUCEWRRSA-N 0 1 311.426 0.029 10 0 DCAEMN CC(C)(NC(=O)N[C@@H]1CCC[N@H+]2CCSC[C@@H]12)C(=O)[O-] ZINC000720479228 685313656 /nfs/dbraw/zinc/31/36/56/685313656.db2.gz BHLPLJJVXRMIHE-ZJUUUORDSA-N 0 1 301.412 0.729 10 0 DCAEMN Cn1cc(CNC[C@H](O)Cn2cccn2)c(Br)n1 ZINC000720673326 685314561 /nfs/dbraw/zinc/31/45/61/685314561.db2.gz AQZHQUCOTPFGHQ-JTQLQIEISA-N 0 1 314.187 0.530 10 0 DCAEMN CC(C)N1C[C@H](C)[C@H](NC(=O)N(C)CCS(C)(=O)=O)C1 ZINC000246362579 685164125 /nfs/dbraw/zinc/16/41/25/685164125.db2.gz INGXEMLZCNXMIE-NWDGAFQWSA-N 0 1 305.444 0.401 10 0 DCAEMN C[C@@]1(c2cccc(CNC(=O)C(F)(F)F)c2)NC(=O)NC1=O ZINC000171306971 1183722243 /nfs/dbraw/zinc/72/22/43/1183722243.db2.gz HWUCNBDUXVRWKK-LBPRGKRZSA-N 0 1 315.251 0.920 10 0 DCAEMN C[N@H+](Cc1ccccc1)C[C@@H](N)C(=O)NCCCCC(=O)[O-] ZINC000702403302 950225816 /nfs/dbraw/zinc/22/58/16/950225816.db2.gz VCCOPUUJRQHNBB-CQSZACIVSA-N 0 1 307.394 0.817 10 0 DCAEMN CN(Cc1ccccc1)C[C@@H]([NH3+])C(=O)NCCCCC(=O)[O-] ZINC000702403302 950225833 /nfs/dbraw/zinc/22/58/33/950225833.db2.gz VCCOPUUJRQHNBB-CQSZACIVSA-N 0 1 307.394 0.817 10 0 DCAEMN C[C@@H]1CCC[N@@H+](C[C@H]2CCN(S(C)(=O)=O)C2)[C@H]1C(=O)[O-] ZINC000690820614 968905807 /nfs/dbraw/zinc/90/58/07/968905807.db2.gz XLJDUCCKLBAYIA-IJLUTSLNSA-N 0 1 304.412 0.453 10 0 DCAEMN O=C([O-])[C@@H]1[C@@H]2CCC[C@H]2C[N@H+]1CC[C@@H]1CCS(=O)(=O)C1 ZINC000696718611 976822019 /nfs/dbraw/zinc/82/20/19/976822019.db2.gz HNIRJVBMKIKROW-XQHKEYJVSA-N 0 1 301.408 0.996 10 0 DCAEMN CN(C)c1ccncc1C(=O)N1CCN(c2cnn(C)c2)CC1 ZINC000183837919 186223042 /nfs/dbraw/zinc/22/30/42/186223042.db2.gz XASLHFODMCFGNI-UHFFFAOYSA-N 0 1 314.393 0.844 10 0 DCAEMN CCc1cc(C(=O)N2CCO[C@H](c3n[nH]c(CC)n3)C2)[nH]n1 ZINC000173577232 198229528 /nfs/dbraw/zinc/22/95/28/198229528.db2.gz RJHBVBXZPLYOFA-NSHDSACASA-N 0 1 304.354 0.866 10 0 DCAEMN COCCN1CCN(c2ccc(C(=O)N(C)C)cn2)C[C@@H]1C ZINC000174735127 198377248 /nfs/dbraw/zinc/37/72/48/198377248.db2.gz OEWHIAWFYOHSBH-ZDUSSCGKSA-N 0 1 306.410 0.940 10 0 DCAEMN Cc1cc(C)n(-c2nc(CN[C@H]3CCC[NH2+]C3)cc(=O)[n-]2)n1 ZINC000073696257 191343124 /nfs/dbraw/zinc/34/31/24/191343124.db2.gz CRVRWPZNODXEPK-LBPRGKRZSA-N 0 1 302.382 0.826 10 0 DCAEMN O=C1NCC[C@@H]1N1CCN(CCCOCC(F)(F)F)CC1 ZINC000178193478 237222124 /nfs/dbraw/zinc/22/21/24/237222124.db2.gz ISICBISZAVBOMB-NSHDSACASA-N 0 1 309.332 0.462 10 0 DCAEMN CCOC(=O)CCCNC(=O)CN1CC[C@H](C)[C@H](OC)C1 ZINC000189301106 261131676 /nfs/dbraw/zinc/13/16/76/261131676.db2.gz IXBWJJRZPRZGEQ-QWHCGFSZSA-N 0 1 300.399 0.803 10 0 DCAEMN CNC(=O)c1ccc(NCCCN2C[C@@H](C)O[C@@H](C)C2)nn1 ZINC000266009964 205024719 /nfs/dbraw/zinc/02/47/19/205024719.db2.gz NBTKGEZUMYEVQT-TXEJJXNPSA-N 0 1 307.398 0.747 10 0 DCAEMN O=C([O-])c1cc(N2C(=O)C[C@H]([NH+]3CCCC3)C2=O)ccc1O ZINC000019766895 182144586 /nfs/dbraw/zinc/14/45/86/182144586.db2.gz INVCUNPCYAAOTM-NSHDSACASA-N 0 1 304.302 0.818 10 0 DCAEMN CS(=O)(=O)CC[C@@H](N)C(=O)NCCc1ccc(F)cc1 ZINC000020024390 182180132 /nfs/dbraw/zinc/18/01/32/182180132.db2.gz KVEHUSAYHXJOJM-GFCCVEGCSA-N 0 1 302.371 0.246 10 0 DCAEMN C[C@H](CNC(=O)N1CCN(c2cccnn2)CC1)[N@@H+](C)C1CC1 ZINC000105264125 194089596 /nfs/dbraw/zinc/08/95/96/194089596.db2.gz XXJVCUDIGFJEFB-CYBMUJFWSA-N 0 1 318.425 0.791 10 0 DCAEMN CCNC(=O)CCN1CCN(c2nc(C)cc(OCC)n2)CC1 ZINC000105868774 194151957 /nfs/dbraw/zinc/15/19/57/194151957.db2.gz YVBMSHAGGZZEBQ-UHFFFAOYSA-N 0 1 321.425 0.832 10 0 DCAEMN CN(C)CC(=O)N1C[C@H]2COC[C@@]2(c2nnc(C3CC3)o2)C1 ZINC000248033583 257110155 /nfs/dbraw/zinc/11/01/55/257110155.db2.gz 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/nfs/dbraw/zinc/23/75/40/184237540.db2.gz OPKGDUZBHSMUDA-SECBINFHSA-N 0 1 306.318 0.995 10 0 DCAEMN C[C@H](C(=O)c1ccc2c(c1)NC(=O)CO2)[N@@H+](C)CCC(=O)[O-] ZINC000062454818 184237542 /nfs/dbraw/zinc/23/75/42/184237542.db2.gz OPKGDUZBHSMUDA-SECBINFHSA-N 0 1 306.318 0.995 10 0 DCAEMN CNC(=O)[C@@H]1C[C@H]2CN(Cc3cccnc3OC)C[C@H]2N1C ZINC000248036642 257110850 /nfs/dbraw/zinc/11/08/50/257110850.db2.gz MWEQGVJGLZTBJI-MELADBBJSA-N 0 1 304.394 0.341 10 0 DCAEMN CN(C)CC(=O)N1Cc2ccnn2[C@@H](COc2ccccn2)C1 ZINC000248009268 257111898 /nfs/dbraw/zinc/11/18/98/257111898.db2.gz OZALBIMYTHUXHY-CQSZACIVSA-N 0 1 315.377 0.802 10 0 DCAEMN CN(C)CC(=O)N1C[C@H]2COC[C@@]2(COc2ncccc2F)C1 ZINC000247964831 257112831 /nfs/dbraw/zinc/11/28/31/257112831.db2.gz GGBLKKRHCGTMSL-BLLLJJGKSA-N 0 1 323.368 0.636 10 0 DCAEMN COc1ccc(CC(=O)N2CC[C@](O)(c3c[nH]nn3)C2)cc1F ZINC000284584408 131094701 /nfs/dbraw/zinc/09/47/01/131094701.db2.gz ITMQLRIAGJIREN-OAHLLOKOSA-N 0 1 320.324 0.615 10 0 DCAEMN 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10 0 DCAEMN COc1ccc2nnc(C(=O)N[C@H]3CN4CCC3CC4)nc2c1 ZINC000222561039 661620752 /nfs/dbraw/zinc/62/07/52/661620752.db2.gz BAYSKJZEBJPPKP-AWEZNQCLSA-N 0 1 313.361 0.857 10 0 DCAEMN O=C(C1CN([C@H]2CCOC2)C1)N1CCO[C@H](c2nccs2)C1 ZINC000896287024 662257632 /nfs/dbraw/zinc/25/76/32/662257632.db2.gz YSHFWRRHIIYKKT-STQMWFEESA-N 0 1 323.418 0.764 10 0 DCAEMN O=C(c1nnc2ccccc2c1O)N1CCO[C@@]2(CCOC2)C1 ZINC000186090996 666676416 /nfs/dbraw/zinc/67/64/16/666676416.db2.gz OCZGOYJDQOKSDD-INIZCTEOSA-N 0 1 315.329 0.555 10 0 DCAEMN CC[C@H](CNC(=O)[C@H](N)C[N@@H+](C)Cc1ccccc1)C(=O)[O-] ZINC000702400915 666954819 /nfs/dbraw/zinc/95/48/19/666954819.db2.gz JVJHLAOLMNUJLS-ZIAGYGMSSA-N 0 1 307.394 0.673 10 0 DCAEMN CC[C@H](CNC(=O)[C@H]([NH3+])CN(C)Cc1ccccc1)C(=O)[O-] ZINC000702400915 666954822 /nfs/dbraw/zinc/95/48/22/666954822.db2.gz JVJHLAOLMNUJLS-ZIAGYGMSSA-N 0 1 307.394 0.673 10 0 DCAEMN COc1ccc2c(c1)[nH]cc(C(=O)NCC[S@@](C)=O)c2=O ZINC000735115637 666955155 /nfs/dbraw/zinc/95/51/55/666955155.db2.gz 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/nfs/dbraw/zinc/44/64/51/667446451.db2.gz UJZHIHMZKFPNKB-JSGCOSHPSA-N 0 1 302.440 0.591 10 0 DCAEMN CCS(=O)(=O)N1CC[C@H](Oc2ccnc(CN(C)C)c2)C1 ZINC000886079024 667729445 /nfs/dbraw/zinc/72/94/45/667729445.db2.gz BNSSUVROPVXSHG-AWEZNQCLSA-N 0 1 313.423 0.946 10 0 DCAEMN O=C([O-])[C@@]1([NH+]2CCN(C(=O)c3ccc(F)cc3)CC2)CCOC1 ZINC000886096943 667732260 /nfs/dbraw/zinc/73/22/60/667732260.db2.gz PLNHBDOYKOOTMH-MRXNPFEDSA-N 0 1 322.336 0.827 10 0 DCAEMN O[C@@]1(c2c[nH]nn2)CCN(Cc2cnn(-c3ccccc3)n2)C1 ZINC000794017470 669767175 /nfs/dbraw/zinc/76/71/75/669767175.db2.gz WATVTNPQPZLAKK-HNNXBMFYSA-N 0 1 311.349 0.479 10 0 DCAEMN O=C(Cc1ccn[nH]1)N1CCOC[C@@H]1C[C@@H](O)c1ccco1 ZINC000159012195 669931982 /nfs/dbraw/zinc/93/19/82/669931982.db2.gz KSKCRFJQAOFHKM-QWHCGFSZSA-N 0 1 305.334 0.896 10 0 DCAEMN C[C@@H]1CN(Cc2cnn(-c3ccccc3)n2)CCN1CCO ZINC000187667839 669947936 /nfs/dbraw/zinc/94/79/36/669947936.db2.gz BXEFIVYBJQJVQA-CQSZACIVSA-N 0 1 301.394 0.766 10 0 DCAEMN CO[C@H](C(=O)[O-])C(=O)N1CC[N@H+](Cc2ccccc2)C[C@H]1C ZINC000713278469 670155065 /nfs/dbraw/zinc/15/50/65/670155065.db2.gz WBDJRAZHIDNTDC-OCCSQVGLSA-N 0 1 306.362 0.819 10 0 DCAEMN CO[C@H](C(=O)[O-])C(=O)N1CC[N@@H+](Cc2ccccc2)C[C@H]1C ZINC000713278469 670155068 /nfs/dbraw/zinc/15/50/68/670155068.db2.gz WBDJRAZHIDNTDC-OCCSQVGLSA-N 0 1 306.362 0.819 10 0 DCAEMN Cn1nc(C(=O)[O-])cc1C[NH2+]C1CN(C(=O)OC(C)(C)C)C1 ZINC000757179557 670357861 /nfs/dbraw/zinc/35/78/61/670357861.db2.gz JNQFRLVWIKZZIU-UHFFFAOYSA-N 0 1 310.354 0.827 10 0 DCAEMN COCCN1CCN(Cn2cc3[nH]cccc-3c2=O)C[C@@H]1C ZINC000190253585 670402440 /nfs/dbraw/zinc/40/24/40/670402440.db2.gz WTMQYNWXMSOOHH-ZDUSSCGKSA-N 0 1 304.394 0.647 10 0 DCAEMN O=C(CNCC(F)(F)F)N[C@@H]1CCCN2CCSC[C@H]12 ZINC000720474976 685313371 /nfs/dbraw/zinc/31/33/71/685313371.db2.gz PSRLHLBNTBVTIG-NXEZZACHSA-N 0 1 311.373 0.834 10 0 DCAEMN CC[C@H](NC(=O)N[C@@H]1CCC[N@H+]2CCSC[C@@H]12)C(=O)[O-] ZINC000720479762 685313886 /nfs/dbraw/zinc/31/38/86/685313886.db2.gz BTZSMWQLLGXQMR-AXFHLTTASA-N 0 1 301.412 0.729 10 0 DCAEMN CC(C)N1C[C@@H](C)[C@H](NC(=O)N(C)CCS(C)(=O)=O)C1 ZINC000246362590 685163930 /nfs/dbraw/zinc/16/39/30/685163930.db2.gz INGXEMLZCNXMIE-VXGBXAGGSA-N 0 1 305.444 0.401 10 0 DCAEMN CCOCCN1CCN(C(=O)C[C@@H]2COC(=O)C2)C[C@@H]1CC ZINC000246987282 685168805 /nfs/dbraw/zinc/16/88/05/685168805.db2.gz KMNFUSHEFOVMAB-KBPBESRZSA-N 0 1 312.410 0.899 10 0 DCAEMN CC(=O)N1CC[C@@H](CN(C)CC(=O)Nc2cc(C)nn2C)C1 ZINC000156564009 1180557628 /nfs/dbraw/zinc/55/76/28/1180557628.db2.gz IQUDJFCYLGJTRE-ZDUSSCGKSA-N 0 1 307.398 0.467 10 0 DCAEMN O=C(Cn1nnc2ccccc21)NCCN1CCCOCC1 ZINC000189388070 1187894588 /nfs/dbraw/zinc/89/45/88/1187894588.db2.gz MLCIBOSFRBJCFG-UHFFFAOYSA-N 0 1 303.366 0.270 10 0 DCAEMN C[C@@H](O)CN1CCN(C(=O)Cn2nnc3ccccc32)[C@@H](C)C1 ZINC000194015555 1188114236 /nfs/dbraw/zinc/11/42/36/1188114236.db2.gz CCOFPPGOSJLGMC-QWHCGFSZSA-N 0 1 317.393 0.345 10 0 DCAEMN CCc1cc(C(=O)N2C[C@@H](C(N)=O)[C@H](C(F)(F)F)C2)n[nH]1 ZINC000299741128 529514798 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ZINC000173554238 198225758 /nfs/dbraw/zinc/22/57/58/198225758.db2.gz OFWPSGWPSHDYKD-LBPRGKRZSA-N 0 1 318.381 0.781 10 0 DCAEMN CCOCCN1CCN(c2ccc(C(=O)NC)nn2)C[C@@H]1CC ZINC000173915766 198268203 /nfs/dbraw/zinc/26/82/03/198268203.db2.gz SIXZYPNZQBIIGL-ZDUSSCGKSA-N 0 1 321.425 0.773 10 0 DCAEMN CN1CCN(Cc2ccc(C(=O)NC(C)(C)C(N)=O)cc2)CC1 ZINC000073027417 191270234 /nfs/dbraw/zinc/27/02/34/191270234.db2.gz KPMOUDBPJKQMKS-UHFFFAOYSA-N 0 1 318.421 0.428 10 0 DCAEMN C[C@H]1CN(C)C[C@H](C)N1C(=O)Cn1nc2ccccn2c1=O ZINC000155473172 237042843 /nfs/dbraw/zinc/04/28/43/237042843.db2.gz SUMUBMVEQDMKHM-RYUDHWBXSA-N 0 1 303.366 0.047 10 0 DCAEMN Cc1nc([C@@H]2CN(Cc3nsc(N(C)C)n3)CCO2)n[nH]1 ZINC000154015824 237022217 /nfs/dbraw/zinc/02/22/17/237022217.db2.gz XEXDPZSDCUUTCK-VIFPVBQESA-N 0 1 309.399 0.604 10 0 DCAEMN C[C@H]1CCCN(S(=O)(=O)NCCCN2CCC(O)CC2)C1 ZINC000159016063 237073398 /nfs/dbraw/zinc/07/33/98/237073398.db2.gz FUEQWJOPVBKRCP-ZDUSSCGKSA-N 0 1 319.471 0.400 10 0 DCAEMN 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/nfs/dbraw/zinc/14/03/23/288140323.db2.gz AMMIOXWKBJOQDN-FDYHWXHSSA-N 0 1 324.425 0.444 10 0 DCAEMN CC[C@@H](C)N(C)CCNC(=O)N1CCS(=O)(=O)[C@H](C)C1 ZINC000125830399 280099176 /nfs/dbraw/zinc/09/91/76/280099176.db2.gz ZUOCDWKOJNYKPC-VXGBXAGGSA-N 0 1 305.444 0.545 10 0 DCAEMN C[C@H]([C@H](C)NC(=O)c1cnccc1N(C)C)N1CCOCC1 ZINC000183544292 290206648 /nfs/dbraw/zinc/20/66/48/290206648.db2.gz CQRLDFRLSFPNCQ-QWHCGFSZSA-N 0 1 306.410 0.987 10 0 DCAEMN C[C@H]1CN(CC(C)(C)O)CCN1C(=O)[C@H]1CCCCC(=O)N1 ZINC000248682888 300246264 /nfs/dbraw/zinc/24/62/64/300246264.db2.gz QFYUANSXZRPRQW-QWHCGFSZSA-N 0 1 311.426 0.349 10 0 DCAEMN C[C@@H](O)CN1CCN(c2nccn3c2nnc3C2CC2)CC1 ZINC000302498848 533704109 /nfs/dbraw/zinc/70/41/09/533704109.db2.gz CFGISAMIBQCRFX-LLVKDONJSA-N 0 1 302.382 0.505 10 0 DCAEMN CCNC(=O)c1ccc(N2CCN(CC(C)(C)O)CC2)nn1 ZINC000388005671 333192357 /nfs/dbraw/zinc/19/23/57/333192357.db2.gz FXEOAVMCSNVQEW-UHFFFAOYSA-N 0 1 307.398 0.119 10 0 DCAEMN Cn1c2ccc(CNCC(=O)N3CCOCC3)cc2sc1=O 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KWFUSABYZZJBAS-UHFFFAOYSA-N 0 1 305.359 0.326 10 0 DCAEMN C[C@@H]1CN(C[C@H]2CCCN2Cc2noc(CN)n2)C[C@H](C)O1 ZINC000262146296 662112177 /nfs/dbraw/zinc/11/21/77/662112177.db2.gz FMVJWXXZAIKICI-FRRDWIJNSA-N 0 1 309.414 0.602 10 0 DCAEMN O=C(C1CN([C@@H]2CCOC2)C1)N1CCO[C@@H](c2nccs2)C1 ZINC000896287021 662257703 /nfs/dbraw/zinc/25/77/03/662257703.db2.gz YSHFWRRHIIYKKT-CHWSQXEVSA-N 0 1 323.418 0.764 10 0 DCAEMN COc1cc(CO)ccc1C(=O)N1CCO[C@H]2CCN(C)C[C@@H]21 ZINC000908096884 663733299 /nfs/dbraw/zinc/73/32/99/663733299.db2.gz NVYBNTBZDZIAKV-GJZGRUSLSA-N 0 1 320.389 0.733 10 0 DCAEMN CN(C)[C@@H]1CN(C(=O)c2occ3c2CCC3)C[C@@H]1n1ccnn1 ZINC000862937396 667095553 /nfs/dbraw/zinc/09/55/53/667095553.db2.gz DYSNEVCJJAXTED-KGLIPLIRSA-N 0 1 315.377 0.987 10 0 DCAEMN CCN(CC)S(=O)(=O)N1CCc2sc(CN)nc2C1 ZINC000710137666 667445897 /nfs/dbraw/zinc/44/58/97/667445897.db2.gz IJIRWDJYDDTHRC-UHFFFAOYSA-N 0 1 304.441 0.547 10 0 DCAEMN CN(C)Cc1cc(O[C@H]2CCN(C(=O)c3nc[nH]n3)C2)ccn1 ZINC000886095421 667731498 /nfs/dbraw/zinc/73/14/98/667731498.db2.gz VVDKTPMOKDOZJF-ZDUSSCGKSA-N 0 1 316.365 0.555 10 0 DCAEMN Cc1c[nH]cc1C(=O)N1CC[NH+]([C@]2(C(=O)[O-])CCOC2)CC1 ZINC000886097279 667732062 /nfs/dbraw/zinc/73/20/62/667732062.db2.gz YTRDVFCVKDWKTL-OAHLLOKOSA-N 0 1 307.350 0.325 10 0 DCAEMN COC(=O)/C=C(/C)CN1CCC[C@@](O)(C(=O)N2CCCC2)C1 ZINC000930425292 669014356 /nfs/dbraw/zinc/01/43/56/669014356.db2.gz JQJMZSXMFKXLQD-DDKJEQMHSA-N 0 1 310.394 0.555 10 0 DCAEMN CC(C)C[N@H+]1CCO[C@@H](CNC(=O)Cn2ccc([C@@H](C)O)n2)C1 ZINC000128899038 669314342 /nfs/dbraw/zinc/31/43/42/669314342.db2.gz NCOXPDOUWXBMOC-KGLIPLIRSA-N 0 1 324.425 0.409 10 0 DCAEMN CC(C)CN1CCO[C@@H](CNC(=O)Cn2ccc([C@@H](C)O)n2)C1 ZINC000128899038 669314347 /nfs/dbraw/zinc/31/43/47/669314347.db2.gz NCOXPDOUWXBMOC-KGLIPLIRSA-N 0 1 324.425 0.409 10 0 DCAEMN CC(C)CN1C(=O)C(=O)N(CN2CCN(C3CC3)CC2)C1=O ZINC000129104552 669355473 /nfs/dbraw/zinc/35/54/73/669355473.db2.gz XRNJGMWWRISWMB-UHFFFAOYSA-N 0 1 308.382 0.171 10 0 DCAEMN CN1CCN(c2ccc(NC(=O)[C@H]3CNC(=O)C3)cc2)CC1 ZINC000194775533 670456385 /nfs/dbraw/zinc/45/63/85/670456385.db2.gz GOLZVZZIDFCAEL-GFCCVEGCSA-N 0 1 302.378 0.513 10 0 DCAEMN CCS(=O)(=O)NCCNC[C@H](O)c1cc(F)ccc1F ZINC000390306928 685259468 /nfs/dbraw/zinc/25/94/68/685259468.db2.gz BMQONBABUMRKEC-LBPRGKRZSA-N 0 1 308.350 0.527 10 0 DCAEMN CSCC1CCN(S(=O)(=O)C[C@H]2CNCCO2)CC1 ZINC000719313703 685309046 /nfs/dbraw/zinc/30/90/46/685309046.db2.gz RGJWUNYBLOFWNR-GFCCVEGCSA-N 0 1 308.469 0.380 10 0 DCAEMN C[C@@H](C(=O)[O-])N(C)C(=O)N[C@@H]1CCC[N@H+]2CCSC[C@H]12 ZINC000720482225 685313443 /nfs/dbraw/zinc/31/34/43/685313443.db2.gz KAOVKXMMABNUDW-HBNTYKKESA-N 0 1 301.412 0.681 10 0 DCAEMN CC[C@H](NC(=O)N[C@@H]1CCC[N@H+]2CCSC[C@H]12)C(=O)[O-] ZINC000720479766 685313814 /nfs/dbraw/zinc/31/38/14/685313814.db2.gz BTZSMWQLLGXQMR-HBNTYKKESA-N 0 1 301.412 0.729 10 0 DCAEMN CCc1ncc(CNC[C@@]2(OC)CCS(=O)(=O)C2)s1 ZINC000721211608 685318204 /nfs/dbraw/zinc/31/82/04/685318204.db2.gz MGHIUUYNIRVNGX-LBPRGKRZSA-N 0 1 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AADMDRQWVIZPQI-UHFFFAOYSA-N 0 1 314.305 0.970 10 0 DCAEMN CC(=O)N1CCC(C(=O)NCCCCN2CCOCC2)CC1 ZINC000048285367 769468455 /nfs/dbraw/zinc/46/84/55/769468455.db2.gz ROQGJVZSCUXTAS-UHFFFAOYSA-N 0 1 311.426 0.474 10 0 DCAEMN O=C(c1coc(Br)c1)N1CCN2C[C@H](O)C[C@H]2C1 ZINC000405343692 774161955 /nfs/dbraw/zinc/16/19/55/774161955.db2.gz FDLBSECLPPIWRG-VHSXEESVSA-N 0 1 315.167 0.933 10 0 DCAEMN C[C@@H]1CC[C@H](C(=O)[O-])C[N@H+]1C[C@H]1CCN(S(C)(=O)=O)C1 ZINC000690832424 954678094 /nfs/dbraw/zinc/67/80/94/954678094.db2.gz RTZMQJHEAAGAPW-UTUOFQBUSA-N 0 1 304.412 0.453 10 0 DCAEMN C[C@@H]1CCC[N@@H+](C[C@@H]2CCN(S(C)(=O)=O)C2)[C@H]1C(=O)[O-] ZINC000690820612 968906274 /nfs/dbraw/zinc/90/62/74/968906274.db2.gz XLJDUCCKLBAYIA-GRYCIOLGSA-N 0 1 304.412 0.453 10 0 DCAEMN C[N@@H+](C[C@@H]1CCCN(S(C)(=O)=O)C1)[C@H]1C[C@@H](C(=O)[O-])C1 ZINC000693013097 976566114 /nfs/dbraw/zinc/56/61/14/976566114.db2.gz ZHUDTZIQSJEYAR-SDDRHHMPSA-N 0 1 304.412 0.453 10 0 DCAEMN O=C([O-])[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)CC[NH2+]1 ZINC000071754647 191025118 /nfs/dbraw/zinc/02/51/18/191025118.db2.gz XWATUFCRKYOGHV-JTQLQIEISA-N 0 1 304.755 0.387 10 0 DCAEMN COc1ccnc(N2CCN(CCCN3CCOCC3)CC2)n1 ZINC000172723610 198141497 /nfs/dbraw/zinc/14/14/97/198141497.db2.gz TZQCUNWRFJRDJJ-UHFFFAOYSA-N 0 1 321.425 0.330 10 0 DCAEMN CCNS(=O)(=O)[C@H]1CCN(C[C@](C)(O)c2ccccc2)C1 ZINC000179462213 199040263 /nfs/dbraw/zinc/04/02/63/199040263.db2.gz NKLGNJOEQYGKQP-GJZGRUSLSA-N 0 1 312.435 0.908 10 0 DCAEMN CCc1nc([C@H]2CN(C(=O)c3cnc(C)nc3C)CCO2)n[nH]1 ZINC000180483940 199165315 /nfs/dbraw/zinc/16/53/15/199165315.db2.gz NASOELGWLFRLRJ-GFCCVEGCSA-N 0 1 316.365 0.988 10 0 DCAEMN O=C(NC[C@@H](O)c1ccc(F)cc1)c1[nH]nc2c1CNCC2 ZINC000188358825 200233590 /nfs/dbraw/zinc/23/35/90/200233590.db2.gz AHHLZHUNLWLCMS-CYBMUJFWSA-N 0 1 304.325 0.658 10 0 DCAEMN O=C(NCCCN1CCOCC1)N1CCN2CCCC[C@@H]2C1 ZINC000105070202 194069324 /nfs/dbraw/zinc/06/93/24/194069324.db2.gz QVWFTRIIQQHVHL-OAHLLOKOSA-N 0 1 310.442 0.588 10 0 DCAEMN C[C@@H](O)CN1CCN(CC(=O)N2CCc3ccccc32)C[C@@H]1C ZINC000105821695 194138080 /nfs/dbraw/zinc/13/80/80/194138080.db2.gz XZLGQBFXZCSVFN-LSDHHAIUSA-N 0 1 317.433 0.963 10 0 DCAEMN O=C(C[C@@H]1CCS(=O)(=O)C1)N[C@@H]1CCN(C2CCCC2)C1 ZINC000106789099 194252786 /nfs/dbraw/zinc/25/27/86/194252786.db2.gz IOPIMERIIRAXRC-QWHCGFSZSA-N 0 1 314.451 0.944 10 0 DCAEMN COC[C@@H](N)C(=O)N1CCC2(C[C@H]2C(=O)N2CCCCC2)CC1 ZINC000262349188 285224910 /nfs/dbraw/zinc/22/49/10/285224910.db2.gz UHQKKEYOAISGQT-UONOGXRCSA-N 0 1 323.437 0.601 10 0 DCAEMN CO[C@@H]1CCN(S(C)(=O)=O)[C@H]2CN(Cc3ccco3)C[C@H]21 ZINC000247818354 257116718 /nfs/dbraw/zinc/11/67/18/257116718.db2.gz HEVKOFJXXBUZRA-HZSPNIEDSA-N 0 1 314.407 0.760 10 0 DCAEMN CCN1CC[C@@H](N(C)C(=O)CCCS(C)(=O)=O)[C@@H](C)C1 ZINC000247354077 285366547 /nfs/dbraw/zinc/36/65/47/285366547.db2.gz JVHFZDSABQGMHP-QWHCGFSZSA-N 0 1 304.456 1.000 10 0 DCAEMN Cc1nc2c(n1[C@H]1CCN(C(=O)[C@H](C)NC(N)=O)C1)CCCC2 ZINC000275709538 130368422 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ZINC000081028736 158082988 /nfs/dbraw/zinc/08/29/88/158082988.db2.gz OJQJATRBNKIDNB-KGLIPLIRSA-N 0 1 315.377 0.649 10 0 DCAEMN COc1cc(F)ccc1N1CCN(CCC(=O)NC(N)=O)CC1 ZINC000115551575 158162840 /nfs/dbraw/zinc/16/28/40/158162840.db2.gz VRSMWUYISNTMFK-UHFFFAOYSA-N 0 1 324.356 0.541 10 0 DCAEMN C[C@H](CN1CC[C@H](CN2CCOCC2)C1)CS(C)(=O)=O ZINC000119410981 158188048 /nfs/dbraw/zinc/18/80/48/158188048.db2.gz NDUNMESAQWOUDP-ZIAGYGMSSA-N 0 1 304.456 0.321 10 0 DCAEMN CCNC(=O)N1CC[C@H](NC(=O)N2CCN3CCCC[C@@H]3C2)C1 ZINC000120578861 158200272 /nfs/dbraw/zinc/20/02/72/158200272.db2.gz OSAROVCENALYQE-UONOGXRCSA-N 0 1 323.441 0.670 10 0 DCAEMN COCCN1CCC[C@@H]1CNC(=O)C(=O)Nc1ccsc1 ZINC000125448090 158254521 /nfs/dbraw/zinc/25/45/21/158254521.db2.gz OKPMEJUBBVTGGS-GFCCVEGCSA-N 0 1 311.407 0.914 10 0 DCAEMN CCN(CC)C(=O)CN[C@H](C)c1ccc(S(N)(=O)=O)cc1 ZINC000135697012 158340502 /nfs/dbraw/zinc/34/05/02/158340502.db2.gz IKWAGJIHBKJARF-LLVKDONJSA-N 0 1 313.423 0.853 10 0 DCAEMN 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/nfs/dbraw/zinc/63/33/70/415633370.db2.gz DGALAQLTATVCNC-UHFFFAOYSA-N 0 1 304.394 0.870 10 0 DCAEMN C[C@H]1CN(C2CC2)C[C@@H]1NS(=O)(=O)[C@@H]1CCO[C@H](C)C1 ZINC000333270506 415597500 /nfs/dbraw/zinc/59/75/00/415597500.db2.gz CJZUMHLWMBNVHU-UNJBNNCHSA-N 0 1 302.440 0.956 10 0 DCAEMN C[C@@H](NC(=O)N[C@H]1CCCN(c2ccnn2C)C1)c1nnc[nH]1 ZINC000333754682 415732604 /nfs/dbraw/zinc/73/26/04/415732604.db2.gz UGYRZVVDRIEVPT-MNOVXSKESA-N 0 1 318.385 0.567 10 0 DCAEMN COC(=O)[C@@H]1CCCN(c2cc(-n3cccn3)nc(N)n2)C1 ZINC000357274662 416054926 /nfs/dbraw/zinc/05/49/26/416054926.db2.gz QOGAHQTVKDITTM-SNVBAGLBSA-N 0 1 302.338 0.634 10 0 DCAEMN Cc1nc(S(=O)(=O)N[C@@H]2CN(C(C)C)C[C@@H]2C)cn1C ZINC000174002802 416072012 /nfs/dbraw/zinc/07/20/12/416072012.db2.gz MOFGLRAOQIGIMY-CMPLNLGQSA-N 0 1 300.428 0.736 10 0 DCAEMN CN(C)[C@H](CNc1cnn(C)c(=O)c1Cl)c1cnn(C)c1 ZINC000301304798 416080527 /nfs/dbraw/zinc/08/05/27/416080527.db2.gz XSEJTWBJDRDUFR-LLVKDONJSA-N 0 1 310.789 0.882 10 0 DCAEMN 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ZINC000631950319 416826178 /nfs/dbraw/zinc/82/61/78/416826178.db2.gz FRNOTTZRFVSTEC-ZOBORPQBSA-N 0 1 304.456 0.967 10 0 DCAEMN O=S(=O)(c1ccccc1)N1CCO[C@@H](c2c[nH]nn2)CC1 ZINC000616592531 417084862 /nfs/dbraw/zinc/08/48/62/417084862.db2.gz FLKIZPNQWOQUIE-CYBMUJFWSA-N 0 1 308.363 0.957 10 0 DCAEMN O=S(=O)(c1ccccc1)N1CCCO[C@H](c2nn[nH]n2)C1 ZINC000616650249 417087173 /nfs/dbraw/zinc/08/71/73/417087173.db2.gz CDXAJATTXSQCQV-NSHDSACASA-N 0 1 309.351 0.352 10 0 DCAEMN O=C(NCCc1nc[nH]n1)c1nscc1Br ZINC000404773913 417120709 /nfs/dbraw/zinc/12/07/09/417120709.db2.gz DBRKQWUOYBDABM-UHFFFAOYSA-N 0 1 302.157 0.996 10 0 DCAEMN CC(C)(C)[C@H]1CCN(CCN2CCCS2(=O)=O)C[C@H]1O ZINC000408199780 417145847 /nfs/dbraw/zinc/14/58/47/417145847.db2.gz WQGOJXCMFFTAGY-QWHCGFSZSA-N 0 1 304.456 0.751 10 0 DCAEMN Cc1nn(C)cc1CC(=O)N1CCN(CC(C)(C)O)C[C@@H]1C ZINC000450973872 417288165 /nfs/dbraw/zinc/28/81/65/417288165.db2.gz ZFGKBGREAIJVLK-LBPRGKRZSA-N 0 1 308.426 0.575 10 0 DCAEMN 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/nfs/dbraw/zinc/38/13/01/280381301.db2.gz VHABWQLBNJNURM-CHWSQXEVSA-N 0 1 307.394 0.601 10 0 DCAEMN Cc1nc([C@@H]2CCCCN2C(=O)c2cn(C)c(=O)[nH]c2=O)n[nH]1 ZINC000328679233 293365104 /nfs/dbraw/zinc/36/51/04/293365104.db2.gz MVOCVDGAZLQWNF-JTQLQIEISA-N 0 1 318.337 0.280 10 0 DCAEMN CC(C)(C)OC(=O)N1CC[NH+]([C@]2(C(=O)[O-])CCOC2)CC1 ZINC000399608461 337868250 /nfs/dbraw/zinc/86/82/50/337868250.db2.gz PWLSPCQHEVNLFZ-CQSZACIVSA-N 0 1 300.355 0.783 10 0 DCAEMN C[C@@H]1CN(Cc2nccn2CC(F)(F)F)CCN1CCO ZINC000187708370 534475424 /nfs/dbraw/zinc/47/54/24/534475424.db2.gz JBVUCALAARNXOG-LLVKDONJSA-N 0 1 306.332 0.944 10 0 DCAEMN CCN1CCN(C(=O)[C@H](C)N2CCC(n3cncn3)CC2)CC1 ZINC000156618689 521667747 /nfs/dbraw/zinc/66/77/47/521667747.db2.gz JYOFAUHZLXOZST-AWEZNQCLSA-N 0 1 320.441 0.468 10 0 DCAEMN C[C@@H](CN1CCN(C)CC1)NC(=O)c1cnn2c1CCCC2 ZINC000127378852 524620779 /nfs/dbraw/zinc/62/07/79/524620779.db2.gz VXDPONWQOQLAEB-ZDUSSCGKSA-N 0 1 305.426 0.585 10 0 DCAEMN O=C(CCCCc1cn[nH]n1)NC[C@@H]1CN(C2CC2)CCO1 ZINC000157931228 526426555 /nfs/dbraw/zinc/42/65/55/526426555.db2.gz UAHLYIAAADLCJF-CQSZACIVSA-N 0 1 307.398 0.497 10 0 DCAEMN Cc1nnc(NC(=O)[C@@H]2CCC[C@H]2C(=O)Nc2n[nH]c(C)n2)[nH]1 ZINC000163620470 526987686 /nfs/dbraw/zinc/98/76/86/526987686.db2.gz SIFFUMRKFUOBHO-RKDXNWHRSA-N 0 1 318.341 0.533 10 0 DCAEMN CCOCCOCC(=O)N1CCN(CC(C)(C)O)C[C@@H]1C ZINC000186894597 528789181 /nfs/dbraw/zinc/78/91/81/528789181.db2.gz RDHGGGUDWHLSBB-ZDUSSCGKSA-N 0 1 302.415 0.343 10 0 DCAEMN CNC(=O)c1ccc(S(=O)(=O)N2CCNCC2(C)C)cc1 ZINC000088139395 545709624 /nfs/dbraw/zinc/70/96/24/545709624.db2.gz YEAVKEWZBMGPJQ-UHFFFAOYSA-N 0 1 311.407 0.419 10 0 DCAEMN C[C@@H](NC(=O)COc1ccccc1-c1nnc[nH]1)C(=O)N(C)C ZINC000165407021 545875841 /nfs/dbraw/zinc/87/58/41/545875841.db2.gz JNTLJKOXQJKMJB-SNVBAGLBSA-N 0 1 317.349 0.443 10 0 DCAEMN CNC(=O)[C@H](NCC(=O)NCc1cccc(COC)c1)C(C)C ZINC000183658787 545908772 /nfs/dbraw/zinc/90/87/72/545908772.db2.gz XUMKSGDXXPJUMW-MRXNPFEDSA-N 0 1 321.421 0.809 10 0 DCAEMN C[C@H](C(=O)NC(=O)NCC(F)(F)F)N1C[C@H](O)C2(CC2)C1 ZINC000368793471 546210016 /nfs/dbraw/zinc/21/00/16/546210016.db2.gz WVWSGWBRXOPNCJ-SFYZADRCSA-N 0 1 309.288 0.220 10 0 DCAEMN O[C@@]1(Cn2ccnn2)CCN(Cc2cccc3c2OCO3)C1 ZINC000671492463 547226171 /nfs/dbraw/zinc/22/61/71/547226171.db2.gz GFVFXMQKHMEOKD-HNNXBMFYSA-N 0 1 302.334 0.644 10 0 DCAEMN [NH3+][C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000034051975 571749665 /nfs/dbraw/zinc/74/96/65/571749665.db2.gz OHUXOEXBXPZKPT-STQMWFEESA-N 0 1 302.334 0.092 10 0 endogenous,in-man DCAEMN C[C@H]1CN(C)CCN1Cc1ccc(S(=O)(=O)N(C)C)o1 ZINC000089939285 658398433 /nfs/dbraw/zinc/39/84/33/658398433.db2.gz NZTLFUVYQJODQQ-NSHDSACASA-N 0 1 301.412 0.666 10 0 DCAEMN CN(C)c1nc([C@H]2CCN(C(=O)Cc3ccn[nH]3)C2)cc(=O)[nH]1 ZINC000888095369 661166184 /nfs/dbraw/zinc/16/61/84/661166184.db2.gz YZESPMGQMNYJJS-JTQLQIEISA-N 0 1 316.365 0.530 10 0 DCAEMN C[C@](O)(CN1CC[C@@H](O)[C@H](CO)C1)C(F)(F)C(F)(F)F ZINC000724057039 657929270 /nfs/dbraw/zinc/92/92/70/657929270.db2.gz GWVHNQGLRWOIQO-YIZRAAEISA-N 0 1 307.259 0.610 10 0 DCAEMN C[C@@H](O)CN1CCN(C(=O)NCCc2ccnn2C)C[C@H]1C ZINC000185000499 659239292 /nfs/dbraw/zinc/23/92/92/659239292.db2.gz JZOWYYZKEFVRQD-CHWSQXEVSA-N 0 1 309.414 0.059 10 0 DCAEMN Cc1cc(NC(=O)[C@@H](N)CCS(C)(=O)=O)cnc1Cl ZINC000227804817 665746000 /nfs/dbraw/zinc/74/60/00/665746000.db2.gz CVVREUCGCXPMBS-VIFPVBQESA-N 0 1 305.787 0.744 10 0 DCAEMN CN(CC(=O)N(C)Cc1cccs1)CC(=O)N1CCNCC1 ZINC000261971989 661937124 /nfs/dbraw/zinc/93/71/24/661937124.db2.gz QGHOEZFHQVPIGG-UHFFFAOYSA-N 0 1 324.450 0.070 10 0 DCAEMN C#CCNC(=O)CN1CCC[C@@H](C(=O)Nc2cccc(C)n2)C1 ZINC000054204284 662133155 /nfs/dbraw/zinc/13/31/55/662133155.db2.gz CPMHUOOSMOAEHV-CQSZACIVSA-N 0 1 314.389 0.790 10 0 DCAEMN COC(=O)c1ncsc1S(=O)(=O)NC1CC(OC)C1 ZINC000231521779 664629915 /nfs/dbraw/zinc/62/99/15/664629915.db2.gz ZJSTYRSNUWXWLX-UHFFFAOYSA-N 0 1 306.365 0.385 10 0 DCAEMN CN(C)[C@H]1CCN(C(=O)NCCS(=O)(=O)C(C)(C)C)C1 ZINC000173917312 664633738 /nfs/dbraw/zinc/63/37/38/664633738.db2.gz VTCHQCKAYZMTIW-NSHDSACASA-N 0 1 305.444 0.545 10 0 DCAEMN CN(C)[C@@H]1CCN(C(=O)CS[C@@H]2CCS(=O)(=O)C2)C1 ZINC000170859320 665391646 /nfs/dbraw/zinc/39/16/46/665391646.db2.gz LSAHEUGILYPAJA-GHMZBOCLSA-N 0 1 306.453 0.069 10 0 DCAEMN CCOC(=O)[C@@]1(C)CC(=O)N(CN2CCN(C3CC3)CC2)C1 ZINC000184867638 666297951 /nfs/dbraw/zinc/29/79/51/666297951.db2.gz BFUMNAWDDBJTMI-INIZCTEOSA-N 0 1 309.410 0.526 10 0 DCAEMN CC[C@H](CNC(=O)[C@@H](N)C[N@@H+](C)Cc1ccccc1)C(=O)[O-] ZINC000702400913 666954585 /nfs/dbraw/zinc/95/45/85/666954585.db2.gz JVJHLAOLMNUJLS-KGLIPLIRSA-N 0 1 307.394 0.673 10 0 DCAEMN CC[C@H](CNC(=O)[C@@H]([NH3+])CN(C)Cc1ccccc1)C(=O)[O-] ZINC000702400913 666954588 /nfs/dbraw/zinc/95/45/88/666954588.db2.gz JVJHLAOLMNUJLS-KGLIPLIRSA-N 0 1 307.394 0.673 10 0 DCAEMN Cn1ncc(CNC[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2O)n1 ZINC000702843252 667010111 /nfs/dbraw/zinc/01/01/11/667010111.db2.gz CRQDMYUQINJTEA-PWSUYJOCSA-N 0 1 311.386 0.133 10 0 DCAEMN C[C@H]1c2sccc2CCN1S(=O)(=O)C[C@H]1CNCCO1 ZINC000712287013 667626661 /nfs/dbraw/zinc/62/66/61/667626661.db2.gz XGZSGNUCGBKVET-CMPLNLGQSA-N 0 1 316.448 0.985 10 0 DCAEMN CC[S@](=O)CCNC(=O)NCC(C)(C)N1CCN(C)CC1 ZINC000741076064 667757969 /nfs/dbraw/zinc/75/79/69/667757969.db2.gz AQKJBJSMMXKRNS-NRFANRHFSA-N 0 1 318.487 0.080 10 0 DCAEMN CC1(C)CO[C@@H](CCNS(=O)(=O)C[C@H]2CNCCO2)C1 ZINC000717277014 669792535 /nfs/dbraw/zinc/79/25/35/669792535.db2.gz HBTMGYIEQHSXOQ-NWDGAFQWSA-N 0 1 306.428 0.099 10 0 DCAEMN C[C@H]1CN(C[C@H](O)c2ccc(F)c(F)c2)CCN1CCO ZINC000187716528 669949574 /nfs/dbraw/zinc/94/95/74/669949574.db2.gz FLOPQRMWGLQZCF-NHYWBVRUSA-N 0 1 300.349 0.997 10 0 DCAEMN C[C@@H](CN1CCOCC1)NCc1cn(C)nc1Br ZINC000712469877 670149360 /nfs/dbraw/zinc/14/93/60/670149360.db2.gz KOEQIDHZJZCIQS-JTQLQIEISA-N 0 1 317.231 0.993 10 0 DCAEMN Cn1cnc(S(=O)(=O)NCC[C@@H](O)C(F)(F)F)c1Cl ZINC000716712689 670271075 /nfs/dbraw/zinc/27/10/75/670271075.db2.gz MCDVFTAFBGGXOD-RXMQYKEDSA-N 0 1 321.708 0.665 10 0 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/nfs/dbraw/zinc/12/60/54/185126054.db2.gz GEOZPGKCNNBUQK-GHMZBOCLSA-N 0 1 314.411 0.362 10 0 DCAEMN CNC(=O)Cn1cc(NC(=O)N2CCN(C)C[C@@H]2C(C)C)cn1 ZINC000181647355 199332123 /nfs/dbraw/zinc/33/21/23/199332123.db2.gz OHNJMCVUBXDPHC-CYBMUJFWSA-N 0 1 322.413 0.433 10 0 DCAEMN CNC(=O)c1ccn([C@@H]2CCCN([C@H]3CCN(C)C3=O)C2)n1 ZINC000275946698 529952182 /nfs/dbraw/zinc/95/21/82/529952182.db2.gz LRDWETCCTBNEPK-YPMHNXCESA-N 0 1 305.382 0.110 10 0 DCAEMN COC(=O)[C@H]1CN(C(=O)[C@@H](Cc2ccccc2)N(C)C)CCO1 ZINC000106917370 185463371 /nfs/dbraw/zinc/46/33/71/185463371.db2.gz GYTVMZBXLIFCDD-HUUCEWRRSA-N 0 1 320.389 0.560 10 0 DCAEMN CCCN(CC(=O)OCC)C[C@H]1CCCN(S(C)(=O)=O)C1 ZINC000093701126 283125369 /nfs/dbraw/zinc/12/53/69/283125369.db2.gz JRBBJJRFENGTOX-CYBMUJFWSA-N 0 1 320.455 0.933 10 0 DCAEMN COc1ccccc1[C@H](O)CNC(=O)c1[nH]nc2c1CNCC2 ZINC000188384716 200237366 /nfs/dbraw/zinc/23/73/66/200237366.db2.gz KIFFCRRQGFJLMW-CYBMUJFWSA-N 0 1 316.361 0.527 10 0 DCAEMN CC(C)CN1CCO[C@H](CNC(=O)CSc2cn[nH]n2)C1 ZINC000155862816 291222692 /nfs/dbraw/zinc/22/26/92/291222692.db2.gz DGAUNOPQIZWYMI-LLVKDONJSA-N 0 1 313.427 0.370 10 0 DCAEMN CC(C)CN1CCO[C@H](CNC(=O)CSc2c[nH]nn2)C1 ZINC000155862816 291222696 /nfs/dbraw/zinc/22/26/96/291222696.db2.gz DGAUNOPQIZWYMI-LLVKDONJSA-N 0 1 313.427 0.370 10 0 DCAEMN COCCOc1ncccc1C(=O)NC1(c2nn[nH]n2)CC1 ZINC000357082597 239022844 /nfs/dbraw/zinc/02/28/44/239022844.db2.gz XKTXWDULJLKOHW-UHFFFAOYSA-N 0 1 304.310 0.039 10 0 DCAEMN O=C([O-])[C@@H]1CCC[N@H+]1C1CCN(S(=O)(=O)C(F)F)CC1 ZINC000038042575 304113882 /nfs/dbraw/zinc/11/38/82/304113882.db2.gz WRBCWPHTCULQGR-VIFPVBQESA-N 0 1 312.338 0.552 10 0 DCAEMN COC(=O)c1cc(S(=O)(=O)N2CCN3CCC[C@@H]3C2)c[nH]1 ZINC000266144792 205133854 /nfs/dbraw/zinc/13/38/54/205133854.db2.gz VKIHVDHIEHWMIG-SNVBAGLBSA-N 0 1 313.379 0.270 10 0 DCAEMN CN1CCO[C@H]2CCN(c3nccnc3OC(F)F)C[C@H]21 ZINC000288439735 220142145 /nfs/dbraw/zinc/14/21/45/220142145.db2.gz OCDIQTFCRPIOIK-ZJUUUORDSA-N 0 1 300.309 0.987 10 0 DCAEMN COc1ccccc1CNC(=O)[C@H](N)CCS(C)(=O)=O ZINC000019809637 182152412 /nfs/dbraw/zinc/15/24/12/182152412.db2.gz WVJKFLMAKQEFQC-LLVKDONJSA-N 0 1 300.380 0.073 10 0 DCAEMN Oc1ccccc1N1CCN(C[C@@H](O)CN2CCOCC2)CC1 ZINC000029630843 182573008 /nfs/dbraw/zinc/57/30/08/182573008.db2.gz LIGTZYXTUAOYQU-OAHLLOKOSA-N 0 1 321.421 0.207 10 0 DCAEMN CN(CC(=O)N1CCNCC1)c1ncccc1Br ZINC000042376052 183261553 /nfs/dbraw/zinc/26/15/53/183261553.db2.gz VCRJYJPGZUSWEW-UHFFFAOYSA-N 0 1 313.199 0.712 10 0 DCAEMN O=C1CCC(=O)N1CCN1CCCN(c2cccnn2)CC1 ZINC000105799717 194132546 /nfs/dbraw/zinc/13/25/46/194132546.db2.gz LOPGNNSYNCXYIT-UHFFFAOYSA-N 0 1 303.366 0.138 10 0 DCAEMN COCCN1CCC[C@H]1CNS(=O)(=O)N1CCC(C)CC1 ZINC000329370183 285038682 /nfs/dbraw/zinc/03/86/82/285038682.db2.gz JRGNKYYYMVCSOD-AWEZNQCLSA-N 0 1 319.471 0.664 10 0 DCAEMN Cn1cc(CN2C[C@H](C(=O)NC3CC3)C[C@@H]3OCC[C@@H]32)cn1 ZINC000248122803 257107907 /nfs/dbraw/zinc/10/79/07/257107907.db2.gz KOJHIPAVGVOPRT-SNPRPXQTSA-N 0 1 304.394 0.678 10 0 DCAEMN 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415145002 /nfs/dbraw/zinc/14/50/02/415145002.db2.gz WQDUHMACMNMVQN-UHFFFAOYSA-N 0 1 303.410 0.988 10 0 DCAEMN COCCN(CCC(=O)N1CCNCC1)C(=O)c1ccccc1 ZINC000035421764 415189742 /nfs/dbraw/zinc/18/97/42/415189742.db2.gz AKWBFEZVVJTCRP-UHFFFAOYSA-N 0 1 319.405 0.597 10 0 DCAEMN CC(C)(C)c1nnc(SC[C@@H](O)CN2CCOCC2)[nH]1 ZINC000054866658 415328825 /nfs/dbraw/zinc/32/88/25/415328825.db2.gz LAIAUALVOIXWTL-JTQLQIEISA-N 0 1 300.428 0.887 10 0 DCAEMN CC(C)n1[nH]cnc1=NC(=O)N1CC[N@H+](C[C@H](C)O)C[C@@H]1C ZINC000333409249 415642326 /nfs/dbraw/zinc/64/23/26/415642326.db2.gz QZFPJIIMJAQADT-RYUDHWBXSA-N 0 1 310.402 0.200 10 0 DCAEMN CC(C)n1[nH]cnc1=NC(=O)N1CCN(C[C@H](C)O)C[C@@H]1C ZINC000333409249 415642332 /nfs/dbraw/zinc/64/23/32/415642332.db2.gz QZFPJIIMJAQADT-RYUDHWBXSA-N 0 1 310.402 0.200 10 0 DCAEMN CC(C)n1[nH]cnc1=NC(=O)N1CC[N@H+](C[C@@H](C)O)C[C@H]1C ZINC000333409250 415642426 /nfs/dbraw/zinc/64/24/26/415642426.db2.gz QZFPJIIMJAQADT-VXGBXAGGSA-N 0 1 310.402 0.200 10 0 DCAEMN 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/nfs/dbraw/zinc/14/82/65/131148265.db2.gz XAZWVXBTWNZWDO-NEPJUHHUSA-N 0 1 302.382 0.596 10 0 DCAEMN Cc1cc(C)n(C[C@@H]2CN(C(=O)[C@H]3CCCN3C)CCO2)n1 ZINC000111621967 395810417 /nfs/dbraw/zinc/81/04/17/395810417.db2.gz ULYQAHGLZSVLKN-LSDHHAIUSA-N 0 1 306.410 0.822 10 0 DCAEMN O=C(NC1CCN(Cc2ccncc2)CC1)[C@H]1CNC(=O)C1 ZINC000194874305 395810505 /nfs/dbraw/zinc/81/05/05/395810505.db2.gz KIIAMNIWDFWSBO-CYBMUJFWSA-N 0 1 302.378 0.298 10 0 DCAEMN CCOCCN1CCN(C(=O)c2ccc(=O)n(C)c2)C[C@H]1CC ZINC000116769953 395845408 /nfs/dbraw/zinc/84/54/08/395845408.db2.gz IUEPXRPKGSLAHU-OAHLLOKOSA-N 0 1 321.421 0.958 10 0 DCAEMN CCc1nc([C@H]2CN(C(=O)Nc3ccncn3)CCO2)n[nH]1 ZINC000194197464 395791287 /nfs/dbraw/zinc/79/12/87/395791287.db2.gz DSSMTQMGIJDMAC-SECBINFHSA-N 0 1 303.326 0.763 10 0 DCAEMN CC(=O)N1CCN(C(=O)CN(C)CCc2ccc(F)cc2)CC1 ZINC000055023489 395909727 /nfs/dbraw/zinc/90/97/27/395909727.db2.gz REWBHBKOGYZINJ-UHFFFAOYSA-N 0 1 321.396 0.991 10 0 DCAEMN CC[C@@]1(C)NC(=O)N(CC(=O)N2[C@H](C)CN(C)C[C@@H]2C)C1=O ZINC000127144903 395915212 /nfs/dbraw/zinc/91/52/12/395915212.db2.gz WUTCECNHYPNFMI-JRPNMDOOSA-N 0 1 310.398 0.258 10 0 DCAEMN CN(C)C[C@@H](Cc1ccccc1)NS(=O)(=O)c1cnn(C)c1 ZINC000055295136 395916299 /nfs/dbraw/zinc/91/62/99/395916299.db2.gz XZNGFFXICWHMNJ-CQSZACIVSA-N 0 1 322.434 0.871 10 0 DCAEMN Cc1ncc(S(=O)(=O)N[C@H](Cc2cnc[nH]2)C(=O)[O-])s1 ZINC000230012492 395877412 /nfs/dbraw/zinc/87/74/12/395877412.db2.gz WVDUEJZQFDPQPE-MRVPVSSYSA-N 0 1 316.364 0.149 10 0 DCAEMN C[C@H](CNC(=O)N1CCN2CCCC[C@H]2C1)N1CCOCC1 ZINC000246376284 395948998 /nfs/dbraw/zinc/94/89/98/395948998.db2.gz HCQBEGCDQODJMC-CABCVRRESA-N 0 1 310.442 0.587 10 0 DCAEMN CC[C@@H]1CN(C(=O)c2ccc3nncn3c2)CCN1C[C@H](C)O ZINC000246780999 395956989 /nfs/dbraw/zinc/95/69/89/395956989.db2.gz IVKJDOIQDDZIHN-GXTWGEPZSA-N 0 1 317.393 0.647 10 0 DCAEMN C[C@H](O)CN1CCN(C(=O)CCOC[C@@H]2CCCO2)C[C@@H]1C ZINC000246854781 395959627 /nfs/dbraw/zinc/95/96/27/395959627.db2.gz 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/nfs/dbraw/zinc/46/05/26/396460526.db2.gz GAZPWDOJHBWFEM-CHWSQXEVSA-N 0 1 317.389 0.963 10 0 DCAEMN O=C(c1cccc(O)c1)N1CCC(O)(CN2CCOCC2)CC1 ZINC000371778547 396476695 /nfs/dbraw/zinc/47/66/95/396476695.db2.gz RRWDMZKJGNXZAR-UHFFFAOYSA-N 0 1 320.389 0.692 10 0 DCAEMN CSC1(CNC(=O)C(=O)N2CC[N@H+]3CCC[C@@H]3C2)CCC1 ZINC000589085867 396703424 /nfs/dbraw/zinc/70/34/24/396703424.db2.gz ADDZKTTYOSHSMP-GFCCVEGCSA-N 0 1 311.451 0.695 10 0 DCAEMN CC1(C)CN(CCCN2C(=O)CNC2=O)C[C@@]2(CCOC2)O1 ZINC000376017708 396864114 /nfs/dbraw/zinc/86/41/14/396864114.db2.gz FBJNSFFAXQFVHZ-OAHLLOKOSA-N 0 1 311.382 0.198 10 0 DCAEMN CCCC[C@@H](C(=O)OC)N1CCN(Cc2n[nH]c(C)n2)CC1 ZINC000611430793 396866682 /nfs/dbraw/zinc/86/66/82/396866682.db2.gz BTQTZMCTWDPZCY-ZDUSSCGKSA-N 0 1 309.414 0.963 10 0 DCAEMN C[N@H+]1CCN(CCNC(=O)c2cccc3ncnn32)CC1(C)C ZINC000571726578 396980701 /nfs/dbraw/zinc/98/07/01/396980701.db2.gz WDSBBPHSYBGTAB-UHFFFAOYSA-N 0 1 316.409 0.485 10 0 DCAEMN COc1cc(C(=O)NC2(c3nn[nH]n3)CC2)cc(OC)c1O 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159013996 /nfs/dbraw/zinc/01/39/96/159013996.db2.gz ILZOCTYJTUFYLK-QEJZJMRPSA-N 0 1 304.394 0.191 10 0 DCAEMN CO[C@H]1C[C@@H](C(=O)N2CCC[C@H](Cn3cncn3)C2)N(C)C1 ZINC000329025910 159052815 /nfs/dbraw/zinc/05/28/15/159052815.db2.gz NXLZSNMDHKGVFG-IHRRRGAJSA-N 0 1 307.398 0.236 10 0 DCAEMN Cn1nc(CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)[nH]c1=O ZINC000329462281 159094550 /nfs/dbraw/zinc/09/45/50/159094550.db2.gz TXGHEVHFIZKAEL-HNNXBMFYSA-N 0 1 313.317 0.206 10 0 DCAEMN CN(C)[C@]1(CNS(=O)(=O)NC2CCCC2)CCSC1 ZINC000329664615 159110255 /nfs/dbraw/zinc/11/02/55/159110255.db2.gz KAGXJMJMDKHPKR-LBPRGKRZSA-N 0 1 307.485 0.790 10 0 DCAEMN C[C@]1(C(=O)N2CCN(C[C@@H]3CCOC3)CC2)CCCNC1=O ZINC000330291214 159157692 /nfs/dbraw/zinc/15/76/92/159157692.db2.gz CSUQOCNZRKVGOV-BBRMVZONSA-N 0 1 309.410 0.924 10 0 DCAEMN Cc1c([C@H]2[C@H](NCc3ccnn3C)CC(=O)N2C)cnn1C ZINC000330311270 159159210 /nfs/dbraw/zinc/15/92/10/159159210.db2.gz VQYBDXRSSUSPQL-HIFRSBDPSA-N 0 1 302.382 0.524 10 0 DCAEMN 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/nfs/dbraw/zinc/06/73/67/397067367.db2.gz XJPXZKXHRJOLFD-STQMWFEESA-N 0 1 300.424 0.630 10 0 DCAEMN CCn1cc(NC(=O)[C@H]2CC[C@H](C(=O)[O-])[N@@H+]2C2CC2)ccc1=O ZINC000630660798 397073259 /nfs/dbraw/zinc/07/32/59/397073259.db2.gz YYTUIUFJWBHMTC-CHWSQXEVSA-N 0 1 319.361 0.887 10 0 DCAEMN CCn1cc(NC(=O)[C@H]2CC[C@H](C(=O)[O-])[N@H+]2C2CC2)ccc1=O ZINC000630660798 397073261 /nfs/dbraw/zinc/07/32/61/397073261.db2.gz YYTUIUFJWBHMTC-CHWSQXEVSA-N 0 1 319.361 0.887 10 0 DCAEMN CCC[C@H](NC(=O)[C@@H](N)C[N@@H+](C)Cc1ccccc1)C(=O)[O-] ZINC000630571679 397048872 /nfs/dbraw/zinc/04/88/72/397048872.db2.gz RISOLYCYDZDMMZ-KBPBESRZSA-N 0 1 307.394 0.815 10 0 DCAEMN CCC[C@H](NC(=O)[C@@H]([NH3+])CN(C)Cc1ccccc1)C(=O)[O-] ZINC000630571679 397048878 /nfs/dbraw/zinc/04/88/78/397048878.db2.gz RISOLYCYDZDMMZ-KBPBESRZSA-N 0 1 307.394 0.815 10 0 DCAEMN c1c(CNCCCN2CCOCC2)nnn1C[C@@H]1CCOC1 ZINC000631029759 397158171 /nfs/dbraw/zinc/15/81/71/397158171.db2.gz FASKNCLPIUXUFR-AWEZNQCLSA-N 0 1 309.414 0.127 10 0 DCAEMN 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300.399 0.348 10 0 DCAEMN O=C(CCOC[C@@H]1CCCO1)NCCCCN1CCOCC1 ZINC000077728384 158070618 /nfs/dbraw/zinc/07/06/18/158070618.db2.gz KNRWPCQYWZCZNR-HNNXBMFYSA-N 0 1 314.426 0.801 10 0 DCAEMN COCC[N@H+](C)CCCNC(=O)c1nc2ccccc2c(=O)[n-]1 ZINC000078929956 158076341 /nfs/dbraw/zinc/07/63/41/158076341.db2.gz FOQHKIZFCVMSEI-UHFFFAOYSA-N 0 1 318.377 0.621 10 0 DCAEMN COCC[N@@H+](C)CCCNC(=O)c1nc2ccccc2c(=O)[n-]1 ZINC000078929956 158076342 /nfs/dbraw/zinc/07/63/42/158076342.db2.gz FOQHKIZFCVMSEI-UHFFFAOYSA-N 0 1 318.377 0.621 10 0 DCAEMN CCOC(=O)CN(C[C@@H]1CCCN(S(C)(=O)=O)C1)C(C)C ZINC000093701129 158120581 /nfs/dbraw/zinc/12/05/81/158120581.db2.gz VACVZYNHBVRSGK-ZDUSSCGKSA-N 0 1 320.455 0.932 10 0 DCAEMN CCOCCN1CCN(C(=O)CCn2cncn2)C[C@H]1CC ZINC000116770103 158166835 /nfs/dbraw/zinc/16/68/35/158166835.db2.gz GCFHHGYWWZJWMT-CQSZACIVSA-N 0 1 309.414 0.628 10 0 DCAEMN COc1ccc(CC2CCN(C(=O)CNC(=O)CN)CC2)cc1 ZINC000124758215 158246096 /nfs/dbraw/zinc/24/60/96/158246096.db2.gz ANVOTQCQXTUXCO-UHFFFAOYSA-N 0 1 319.405 0.551 10 0 DCAEMN COC(=O)C1(C(=O)N2CCC(N3CCO[C@H](C)C3)CC2)CC1 ZINC000125502712 158256157 /nfs/dbraw/zinc/25/61/57/158256157.db2.gz WYACBQSWQMMWRT-GFCCVEGCSA-N 0 1 310.394 0.651 10 0 DCAEMN Cc1cc(CC(=O)N[C@H](C(=O)N2CCOCC2)C(C)C)[nH]n1 ZINC000127497371 158274114 /nfs/dbraw/zinc/27/41/14/158274114.db2.gz LCVVNOLTZPTIIU-AWEZNQCLSA-N 0 1 308.382 0.260 10 0 DCAEMN CCc1ncc(NC(=O)C(=O)N[C@H]2CCCN(CC)C2)cn1 ZINC000130417964 158295103 /nfs/dbraw/zinc/29/51/03/158295103.db2.gz DDMFOWKDXOZZKL-NSHDSACASA-N 0 1 305.382 0.578 10 0 DCAEMN CCOC(=O)N1CCC(NC(=O)[C@H]2CCc3[nH]nnc3C2)CC1 ZINC000170241077 158373769 /nfs/dbraw/zinc/37/37/69/158373769.db2.gz BOZQBWDLFOJZGV-JTQLQIEISA-N 0 1 321.381 0.647 10 0 DCAEMN CCOC(=O)N1CCC(NC(=O)[C@H]2CCc3nn[nH]c3C2)CC1 ZINC000170241077 158373770 /nfs/dbraw/zinc/37/37/70/158373770.db2.gz BOZQBWDLFOJZGV-JTQLQIEISA-N 0 1 321.381 0.647 10 0 DCAEMN CN1CCN(c2ccc(NC(=O)[C@@]3(C)CNC(=O)C3)cc2)CC1 ZINC000170247486 158374944 /nfs/dbraw/zinc/37/49/44/158374944.db2.gz NDHXTGMKJBXRHT-QGZVFWFLSA-N 0 1 316.405 0.903 10 0 DCAEMN CCN1CC[C@H]2OCCN(S(=O)(=O)[C@@H]3CCO[C@H]3C)[C@H]2C1 ZINC000328821078 159032231 /nfs/dbraw/zinc/03/22/31/159032231.db2.gz HRBDCAIBJIPGCF-IGQOVBAYSA-N 0 1 318.439 0.289 10 0 DCAEMN O=C(C[C@@H]1CCCCC(=O)N1)N1CCOC[C@H]1c1nnc[nH]1 ZINC000328872601 159037007 /nfs/dbraw/zinc/03/70/07/159037007.db2.gz DWYGTZCTRGSAGB-QWRGUYRKSA-N 0 1 307.354 0.994 10 0 DCAEMN O=C([C@@H]1CCc2[nH]nnc2C1)N1CCC[C@@H](n2cccn2)C1 ZINC000328926113 159043145 /nfs/dbraw/zinc/04/31/45/159043145.db2.gz FCXFKQDSWCBLFM-VXGBXAGGSA-N 0 1 300.366 0.970 10 0 DCAEMN O=C([C@@H]1CCc2nn[nH]c2C1)N1CCC[C@@H](n2cccn2)C1 ZINC000328926113 159043147 /nfs/dbraw/zinc/04/31/47/159043147.db2.gz FCXFKQDSWCBLFM-VXGBXAGGSA-N 0 1 300.366 0.970 10 0 DCAEMN CO[C@H]1C[C@@H](C(=O)N2CCC[C@H](Cc3noc(C)n3)C2)N(C)C1 ZINC000329010849 159051996 /nfs/dbraw/zinc/05/19/96/159051996.db2.gz IBKOPEHONRIKHH-RDBSUJKOSA-N 0 1 322.409 0.878 10 0 DCAEMN 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/nfs/dbraw/zinc/39/84/79/159398479.db2.gz BETUWPXLIYSYQR-ZENOOKHLSA-N 0 1 311.426 0.478 10 0 DCAEMN CS(=O)(=O)Nc1ccc(C(=O)N2CCN3CCC2CC3)cc1 ZINC000408162078 160050090 /nfs/dbraw/zinc/05/00/90/160050090.db2.gz SPYAVUGOYJHTCZ-UHFFFAOYSA-N 0 1 323.418 0.978 10 0 DCAEMN CC[N@@H+]1CCCC[C@H]1C(=O)[N-]S(=O)(=O)CC(F)(F)F ZINC000408481366 160117684 /nfs/dbraw/zinc/11/76/84/160117684.db2.gz QYSFZFTVEAVHDT-QMMMGPOBSA-N 0 1 302.318 0.869 10 0 DCAEMN CC[N@H+]1CCCC[C@H]1C(=O)[N-]S(=O)(=O)CC(F)(F)F ZINC000408481366 160117686 /nfs/dbraw/zinc/11/76/86/160117686.db2.gz QYSFZFTVEAVHDT-QMMMGPOBSA-N 0 1 302.318 0.869 10 0 DCAEMN Cc1nc(S(=O)(=O)N(C)[C@H]2CCN(C)[C@@H](C)C2)cn1C ZINC000246141435 287077630 /nfs/dbraw/zinc/07/76/30/287077630.db2.gz KJOKMPDBQIKSIS-JQWIXIFHSA-N 0 1 300.428 0.832 10 0 DCAEMN C[C@@H](O)CN1CCN(CC(=O)N(C)CC(F)(F)F)C[C@H]1C ZINC000105824175 287094216 /nfs/dbraw/zinc/09/42/16/287094216.db2.gz CPSSIHRLFSNSBB-GHMZBOCLSA-N 0 1 311.348 0.394 10 0 DCAEMN 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0.226 10 0 DCAEMN COCC[C@@H](C)NC(=O)c1ccnc(N2CCN(C)CC2)c1 ZINC000112281790 415711943 /nfs/dbraw/zinc/71/19/43/415711943.db2.gz GAHHJSMAMLKHAR-CYBMUJFWSA-N 0 1 306.410 0.988 10 0 DCAEMN NC(=O)CCn1ccc(NC(=O)[C@H]2CCCc3[nH]ncc32)n1 ZINC000134372766 415955116 /nfs/dbraw/zinc/95/51/16/415955116.db2.gz BVIRGQKKYIGWQF-VIFPVBQESA-N 0 1 302.338 0.540 10 0 DCAEMN NC(=O)NC(=O)CN1CCC[C@H]1C[C@H](O)c1ccc(F)cc1 ZINC000134784253 415957355 /nfs/dbraw/zinc/95/73/55/415957355.db2.gz LDZDZSBZAWFXND-STQMWFEESA-N 0 1 309.341 0.909 10 0 DCAEMN C[C@@H]1CN(C(=O)[C@H]2CCCCN2C(=O)c2cccnc2)CCN1 ZINC000155095043 415993661 /nfs/dbraw/zinc/99/36/61/415993661.db2.gz YYNCLTYVGVHDSY-UKRRQHHQSA-N 0 1 316.405 0.897 10 0 DCAEMN Cc1cnn(CCNC(=O)NC[C@@H]2CN(CC(C)C)CCO2)c1 ZINC000172269109 416045456 /nfs/dbraw/zinc/04/54/56/416045456.db2.gz GUMJOFBCKQBMEY-OAHLLOKOSA-N 0 1 323.441 0.848 10 0 DCAEMN Cc1nc([C@H]2CN(C(=O)c3cc(N(C)C)ccn3)CCO2)n[nH]1 ZINC000173755819 416064576 /nfs/dbraw/zinc/06/45/76/416064576.db2.gz GTVOYSITKDGDOD-CYBMUJFWSA-N 0 1 316.365 0.788 10 0 DCAEMN c1nc(CCNc2ccc3nnc(-c4ccccc4)n3n2)n[nH]1 ZINC000357138775 416037418 /nfs/dbraw/zinc/03/74/18/416037418.db2.gz CLWDGEBKHCZMQI-UHFFFAOYSA-N 0 1 306.333 1.564 10 0 DCAEMN CN(Cc1cccc(F)c1)S(=O)(=O)C[C@@H]1CNCCO1 ZINC000312585494 416106127 /nfs/dbraw/zinc/10/61/27/416106127.db2.gz OUPYLPNNSGDJNN-ZDUSSCGKSA-N 0 1 302.371 0.576 10 0 DCAEMN CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)CCc1nc[nH]n1 ZINC000175876934 416115721 /nfs/dbraw/zinc/11/57/21/416115721.db2.gz JPJRSGQIKNQYQB-ZDUSSCGKSA-N 0 1 315.377 0.553 10 0 DCAEMN CN(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)CCc1nc[nH]n1 ZINC000175876918 416116124 /nfs/dbraw/zinc/11/61/24/416116124.db2.gz JPJRSGQIKNQYQB-CYBMUJFWSA-N 0 1 315.377 0.553 10 0 DCAEMN CN1CCN(C(=O)CC2CCN(C(=O)c3cnc[nH]3)CC2)CC1 ZINC000329221654 416156613 /nfs/dbraw/zinc/15/66/13/416156613.db2.gz VCQDCYAUMUIIQV-UHFFFAOYSA-N 0 1 319.409 0.426 10 0 DCAEMN CC1=CCN(CCNC(=O)N[C@@H](CO)c2cnn(C)c2)CC1 ZINC000358195250 416208984 /nfs/dbraw/zinc/20/89/84/416208984.db2.gz LHKZDHQNKPYENO-AWEZNQCLSA-N 0 1 307.398 0.405 10 0 DCAEMN CC[C@@H](O)CN1CCN(C(=O)c2cnccc2N(C)C)CC1 ZINC000183563703 416245712 /nfs/dbraw/zinc/24/57/12/416245712.db2.gz MNHAPMMIGMAOKQ-CYBMUJFWSA-N 0 1 306.410 0.676 10 0 DCAEMN CO[C@@H]1CCC[C@@H]1CNC(=O)C(=O)N[C@@H](C)Cc1cc(C)[nH]n1 ZINC000358619176 416260690 /nfs/dbraw/zinc/26/06/90/416260690.db2.gz YXNFLSLSXQTQMF-ZKYQVNSYSA-N 0 1 322.409 0.697 10 0 DCAEMN CC[C@@H]1CN(CC(=O)NC[C@@H]2CCCO2)CCN1C[C@H](C)O ZINC000247212741 416332476 /nfs/dbraw/zinc/33/24/76/416332476.db2.gz PUXHBLDPCQCCAH-ZNMIVQPWSA-N 0 1 313.442 0.059 10 0 DCAEMN CC[N@@H+](CC(=O)[O-])C1CC(NC(=O)N[C@H](C)[C@H](C)OC)C1 ZINC000263420005 416337969 /nfs/dbraw/zinc/33/79/69/416337969.db2.gz WRJSKLJZTUGEJA-QKEWWQLBSA-N 0 1 301.387 0.647 10 0 DCAEMN Cc1cc(C(=O)N2CC(N(C)C)C2)nn1-c1nc(C)cc(C)n1 ZINC000535019050 416514422 /nfs/dbraw/zinc/51/44/22/416514422.db2.gz JSDIRFLKLAGBJV-UHFFFAOYSA-N 0 1 314.393 0.974 10 0 DCAEMN 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0.469 10 0 DCAEMN Cc1cc(C[C@H](C)NC(=O)C(=O)NCc2ncccc2C)n[nH]1 ZINC000358097048 416190764 /nfs/dbraw/zinc/19/07/64/416190764.db2.gz MOCAUSZWJQGWFM-NSHDSACASA-N 0 1 315.377 0.785 10 0 DCAEMN C[C@H]1CN(C2CC2)C[C@H]1NS(=O)(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000329832864 416191913 /nfs/dbraw/zinc/19/19/13/416191913.db2.gz LCEIPEYYBQKQMX-FMCLSXCISA-N 0 1 317.455 0.413 10 0 DCAEMN NC(=O)N1CCC[C@@H](C(=O)N2CCCC[C@H]2c2nnc[nH]2)C1 ZINC000181387382 416205952 /nfs/dbraw/zinc/20/59/52/416205952.db2.gz AOFUFOWURWUMOO-MNOVXSKESA-N 0 1 306.370 0.649 10 0 DCAEMN COC1(CNC(=O)N2CCO[C@@H](c3n[nH]c(C)n3)C2)CCC1 ZINC000181817616 416211513 /nfs/dbraw/zinc/21/15/13/416211513.db2.gz SAPYGCFHYKVYKB-LLVKDONJSA-N 0 1 309.370 0.765 10 0 DCAEMN CNc1nc(C)cc(C(=O)N(C)C[C@@H]2C[C@H](OC)CN2C)n1 ZINC000330595855 416216714 /nfs/dbraw/zinc/21/67/14/416216714.db2.gz UPYNJOWUFOVUSA-RYUDHWBXSA-N 0 1 307.398 0.618 10 0 DCAEMN C[C@@H]1CN(S(=O)(=O)N2CC[C@@H]3CCN(C)C[C@@H]32)C[C@H](C)O1 ZINC000329238242 416158727 /nfs/dbraw/zinc/15/87/27/416158727.db2.gz KZBALSCLNHDUDT-CRWXNKLISA-N 0 1 317.455 0.366 10 0 DCAEMN CC[C@@H]1CN(C(=O)Nc2nccn(C)c2=O)CCN1C[C@@H](C)O ZINC000183827148 416249460 /nfs/dbraw/zinc/24/94/60/416249460.db2.gz HKKYSNYKSZCIBM-VXGBXAGGSA-N 0 1 323.397 0.089 10 0 DCAEMN CCOC(=O)[C@@H]1CCCCN1C(=O)CN(C)CC1(CO)CC1 ZINC000186817116 416259450 /nfs/dbraw/zinc/25/94/50/416259450.db2.gz KRUIKWVYEYMKLP-ZDUSSCGKSA-N 0 1 312.410 0.635 10 0 DCAEMN COCCCS(=O)(=O)NCCN1[C@H](C)CC(O)C[C@H]1C ZINC000191156023 416284510 /nfs/dbraw/zinc/28/45/10/416284510.db2.gz JAGQKHFBYYBCNB-VXGBXAGGSA-N 0 1 308.444 0.176 10 0 DCAEMN CC(C)N1C[C@@H](C)[C@H](NC(=O)N[C@H](C)CS(C)(=O)=O)C1 ZINC000247380422 416332926 /nfs/dbraw/zinc/33/29/26/416332926.db2.gz PTBORQITVFRBOQ-IJLUTSLNSA-N 0 1 305.444 0.447 10 0 DCAEMN C[C@H](O)CN1CCN(C(=O)N[C@H]2CCCn3ncnc32)C[C@@H]1C ZINC000248667491 416333981 /nfs/dbraw/zinc/33/39/81/416333981.db2.gz XAYQCRWZDZZXDI-AVGNSLFASA-N 0 1 322.413 0.210 10 0 DCAEMN 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288276336 /nfs/dbraw/zinc/27/63/36/288276336.db2.gz RQKFIJLNRCQMGU-JTQLQIEISA-N 0 1 307.741 0.735 10 0 DCAEMN CC1(C)[C@@H]2OCCC[C@@H]2[C@@]1(N)C(=O)N1CCN(C2CC2)C(=O)C1 ZINC000261729609 281458522 /nfs/dbraw/zinc/45/85/22/281458522.db2.gz FPVKGUAJGSXZBF-DXCKQFNASA-N 0 1 321.421 0.352 10 0 DCAEMN C[C@@]1(C(=O)N2CC[C@@H](CN3CCOCC3)C2)CCCNC1=O ZINC000330256050 289132888 /nfs/dbraw/zinc/13/28/88/289132888.db2.gz PXACMBOJQWHVIM-XJKSGUPXSA-N 0 1 309.410 0.924 10 0 DCAEMN Cc1nc(S(=O)(=O)N(C)[C@H]2CCN(C)[C@H](C)C2)cn1C ZINC000173269186 534514187 /nfs/dbraw/zinc/51/41/87/534514187.db2.gz KJOKMPDBQIKSIS-PWSUYJOCSA-N 0 1 300.428 0.832 10 0 DCAEMN CCC[C@H](C(=O)N[C@@H]1CCN(c2cc(C)nn2C)C1=O)N(C)C ZINC000121855883 520985247 /nfs/dbraw/zinc/98/52/47/520985247.db2.gz BHAQWXZCTRSKAV-CHWSQXEVSA-N 0 1 321.425 0.680 10 0 DCAEMN C[C@@H](CO)N(C)C(=O)CCn1c(=O)c2ccccc2[nH]c1=S ZINC000126831946 524781322 /nfs/dbraw/zinc/78/13/22/524781322.db2.gz WRBKRWLMDKKYLG-JTQLQIEISA-N 0 1 321.402 0.915 10 0 DCAEMN 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ZINC000245609924 416331309 /nfs/dbraw/zinc/33/13/09/416331309.db2.gz NQVVPYQZKMHIBI-MNOVXSKESA-N 0 1 315.377 0.983 10 0 DCAEMN C[C@@H]1C[N@H+]2CCC[C@H]2CN1C(=O)c1c[n-]c2c(cnn2C)c1=O ZINC000245609924 416331310 /nfs/dbraw/zinc/33/13/10/416331310.db2.gz NQVVPYQZKMHIBI-MNOVXSKESA-N 0 1 315.377 0.983 10 0 DCAEMN Cc1ccc(N2CCCN([C@H]3CCCCNC3=O)CC2)nn1 ZINC000245928728 416331469 /nfs/dbraw/zinc/33/14/69/416331469.db2.gz ULTXIZQWLBXHET-AWEZNQCLSA-N 0 1 303.410 0.966 10 0 DCAEMN CCNC(=O)N1CC[C@@H](NC(=O)CN(C)[C@H]2CCSC2)C1 ZINC000535757506 416528543 /nfs/dbraw/zinc/52/85/43/416528543.db2.gz MLBHTNKCGQVYSA-NEPJUHHUSA-N 0 1 314.455 0.344 10 0 DCAEMN CCn1cc(C(=O)C(=O)N2CCC[C@H](c3nn[nH]n3)C2)cn1 ZINC000537123599 416552726 /nfs/dbraw/zinc/55/27/26/416552726.db2.gz YQNPKLSACJQKSE-VIFPVBQESA-N 0 1 303.326 0.005 10 0 DCAEMN Cc1cc(C[C@@H](C)NC(=O)c2ccc3n[nH]c(=O)n3c2)n[nH]1 ZINC000534259262 416496106 /nfs/dbraw/zinc/49/61/06/416496106.db2.gz PDAGIYBLZJBDHV-MRVPVSSYSA-N 0 1 300.322 0.827 10 0 DCAEMN O=C(Cc1cccc(O)c1)N1CCN([C@@H]2CCC[C@@H]2O)CC1 ZINC000369087324 416722111 /nfs/dbraw/zinc/72/21/11/416722111.db2.gz GWKGADNJSPESLR-CVEARBPZSA-N 0 1 304.390 0.992 10 0 DCAEMN C[C@@H]1OCC[C@]12CN(C[C@H](O)COC[C@@H]1CCCO1)CCO2 ZINC000558702494 416788872 /nfs/dbraw/zinc/78/88/72/416788872.db2.gz QNUQZXAVGOGBBV-VGWMRTNUSA-N 0 1 315.410 0.423 10 0 DCAEMN C[C@@H](CNC(=O)N1CCC[C@H](c2nc[nH]n2)C1)N1CCOCC1 ZINC000370118016 416883222 /nfs/dbraw/zinc/88/32/22/416883222.db2.gz ZJLCESLEHQOOGG-STQMWFEESA-N 0 1 322.413 0.414 10 0 DCAEMN [NH3+]C1(C[N-]S(=O)(=O)c2cc(F)ccc2F)CCOCC1 ZINC000624386750 417024397 /nfs/dbraw/zinc/02/43/97/417024397.db2.gz VYOCRBBTRRUKLO-UHFFFAOYSA-N 0 1 306.334 0.751 10 0 DCAEMN O=C([O-])[C@@H]1[C@@H]2CCC[C@@H]2C[N@H+]1CCN1CCCS1(=O)=O ZINC000521257532 417000434 /nfs/dbraw/zinc/00/04/34/417000434.db2.gz LAJWJUJLRCKSDV-UTUOFQBUSA-N 0 1 302.396 0.207 10 0 DCAEMN CNC(=O)NC(=O)CCN1CCOC[C@@H]1[C@@H]1CCCC[C@H]1O ZINC000408047100 417137152 /nfs/dbraw/zinc/13/71/52/417137152.db2.gz ZADZALWRKHVXTA-YNEHKIRRSA-N 0 1 313.398 0.084 10 0 DCAEMN Cc1nc(C)n(C[C@@H]2CN(C(=O)[C@@H]3CCCN3C)CCO2)n1 ZINC000408374520 417156036 /nfs/dbraw/zinc/15/60/36/417156036.db2.gz LRKHHFUFAILQGT-KBPBESRZSA-N 0 1 307.398 0.217 10 0 DCAEMN CC(C)c1nc(N(C)C)nc(N2C[C@@H](C)N(CCO)[C@@H](C)C2)n1 ZINC000450792927 417269407 /nfs/dbraw/zinc/26/94/07/417269407.db2.gz LCKYWXFENZPMOU-BETUJISGSA-N 0 1 322.457 0.952 10 0 DCAEMN CC(=O)c1ccc(O)c(NC(=O)CN2C(=O)NC(C)(C)C2=O)c1 ZINC000450655450 417256680 /nfs/dbraw/zinc/25/66/80/417256680.db2.gz SSMTWILCPXHPDE-UHFFFAOYSA-N 0 1 319.317 0.864 10 0 DCAEMN C[C@H](O)CCN1CCN(CC(=O)N2CCc3ccccc32)CC1 ZINC000438988860 287379284 /nfs/dbraw/zinc/37/92/84/287379284.db2.gz YAJBURLCUJWSMS-HNNXBMFYSA-N 0 1 317.433 0.964 10 0 DCAEMN CC(=O)N1CCC[C@H]1C(=O)N1CCC(N2CCOC[C@@H]2C)CC1 ZINC000633153125 417380346 /nfs/dbraw/zinc/38/03/46/417380346.db2.gz HWTIEODBUQXAOZ-BBRMVZONSA-N 0 1 323.437 0.709 10 0 DCAEMN CO[C@@H]1CN(C(=O)c2ccc(CO)c(F)c2)C[C@H]1c1c[nH]nn1 ZINC000623032008 417528516 /nfs/dbraw/zinc/52/85/16/417528516.db2.gz DCKVAHZPXPJNPU-SMDDNHRTSA-N 0 1 320.324 0.691 10 0 DCAEMN CO[C@@H]1CN(C(=O)c2ccc(CO)c(F)c2)C[C@H]1c1cnn[nH]1 ZINC000623032008 417528519 /nfs/dbraw/zinc/52/85/19/417528519.db2.gz DCKVAHZPXPJNPU-SMDDNHRTSA-N 0 1 320.324 0.691 10 0 DCAEMN COc1cccc([C@@H](CNC(=O)[C@@H]2CNC(=O)C2)N(C)C)c1 ZINC000194860628 261148817 /nfs/dbraw/zinc/14/88/17/261148817.db2.gz WKNITMMEVNPHLD-GXTWGEPZSA-N 0 1 305.378 0.550 10 0 DCAEMN COCCOCc1ccc(C(=O)NC2(c3nn[nH]n3)CC2)cc1 ZINC000360729048 261867738 /nfs/dbraw/zinc/86/77/38/261867738.db2.gz MXZWGUXLPSSSAA-UHFFFAOYSA-N 0 1 317.349 0.782 10 0 DCAEMN Cc1cc(C[C@H](C)NC(=O)NCC(=O)NCC(F)F)n[nH]1 ZINC000361540733 261936811 /nfs/dbraw/zinc/93/68/11/261936811.db2.gz JWZSAODWJNNSDY-ZETCQYMHSA-N 0 1 303.313 0.330 10 0 DCAEMN Cc1nc(CN2CCN(C(=O)c3cccc(CO)c3)CC2)n[nH]1 ZINC000362815447 262075361 /nfs/dbraw/zinc/07/53/61/262075361.db2.gz VHALRZQZSTUMKT-UHFFFAOYSA-N 0 1 315.377 0.563 10 0 DCAEMN C[C@@H]1[C@@H](CO)CCN1CC(=O)NC[C@H]1COc2ccccc2O1 ZINC000488737221 272049995 /nfs/dbraw/zinc/04/99/95/272049995.db2.gz SDPPUGDQIVKWJH-MCIONIFRSA-N 0 1 320.389 0.645 10 0 DCAEMN CCOC(=O)[C@H]1CCCN(C(=O)CN(C)CC2(CO)CC2)C1 ZINC000186791947 276293645 /nfs/dbraw/zinc/29/36/45/276293645.db2.gz ICFFHZHIXLEDDB-ZDUSSCGKSA-N 0 1 312.410 0.492 10 0 DCAEMN CCS(=O)(=O)N(C)CC(=O)N1CCN(C)[C@@H](C(C)C)C1 ZINC000408363324 280007275 /nfs/dbraw/zinc/00/72/75/280007275.db2.gz VZKKQTKHDYLDIB-GFCCVEGCSA-N 0 1 305.444 0.067 10 0 DCAEMN C[C@@H]1CN(C[C@@H]2CCCN2C(=O)CC(=O)N(C)C)C[C@@H](C)O1 ZINC000174765424 288188054 /nfs/dbraw/zinc/18/80/54/288188054.db2.gz BLYHSLBHEWFVFP-MCIONIFRSA-N 0 1 311.426 0.565 10 0 DCAEMN CC[C@@H]1CN(C(=O)NCc2ccnn2C)CCN1C[C@@H](C)O ZINC000184856913 280356993 /nfs/dbraw/zinc/35/69/93/280356993.db2.gz CZIFOXAYYSQPSQ-CHWSQXEVSA-N 0 1 309.414 0.407 10 0 DCAEMN CC1=CCN(CCNC(=O)N2CC[C@H]3[C@@H](C2)NC(=O)N3C)CC1 ZINC000551895321 288241590 /nfs/dbraw/zinc/24/15/90/288241590.db2.gz QPHDNGNOYUNRTO-KGLIPLIRSA-N 0 1 321.425 0.446 10 0 DCAEMN Cc1cc(C[C@H](C)NC(=O)C(=O)N2CCC[C@H]([C@@H](C)O)C2)n[nH]1 ZINC000554343750 288318575 /nfs/dbraw/zinc/31/85/75/288318575.db2.gz OFLPJDVBUHBYCE-UHTWSYAYSA-N 0 1 322.409 0.385 10 0 DCAEMN C[C@]1(C(=O)N2CCN(C[C@H]3CCOC3)CC2)CCCNC1=O ZINC000330291215 300751088 /nfs/dbraw/zinc/75/10/88/300751088.db2.gz CSUQOCNZRKVGOV-CJNGLKHVSA-N 0 1 309.410 0.924 10 0 DCAEMN CN(Cc1nnnn1C)c1nc(C(F)(F)F)nc2[nH]cnc21 ZINC000583062690 337234629 /nfs/dbraw/zinc/23/46/29/337234629.db2.gz WZNIZPNLQFXXPC-UHFFFAOYSA-N 0 1 313.247 0.532 10 0 DCAEMN C[C@@H]1CN(C)C[C@H](C)N1C(=O)CN1C(=O)[C@@H]2CCCC[C@@H]2C1=O ZINC000155149962 534442550 /nfs/dbraw/zinc/44/25/50/534442550.db2.gz RLAIOUWDZCROOA-KPWCQOOUSA-N 0 1 321.421 0.713 10 0 DCAEMN CCN1CCN(C(=O)[C@H](C)N2CCC[C@@H](n3cncn3)C2)CC1 ZINC000247073292 521668210 /nfs/dbraw/zinc/66/82/10/521668210.db2.gz GQQKRZHASZOBRD-LSDHHAIUSA-N 0 1 320.441 0.468 10 0 DCAEMN Cc1ccc(C[C@H](C)N(C)CC(=O)N2CCNC(=O)C2)cc1 ZINC000156868169 524673838 /nfs/dbraw/zinc/67/38/38/524673838.db2.gz KNSGBBOMEQEKPM-AWEZNQCLSA-N 0 1 303.406 0.816 10 0 DCAEMN Cc1cc(C[C@H](C)NC(=O)Nc2ccc(C(N)=O)nc2)n[nH]1 ZINC000162957458 524833081 /nfs/dbraw/zinc/83/30/81/524833081.db2.gz LILRDCVDUOEMFC-QMMMGPOBSA-N 0 1 302.338 0.965 10 0 DCAEMN C[C@@H](NC(N)=O)C(=O)N1CCNC[C@@H]1c1cccc(Cl)c1 ZINC000262477860 525389124 /nfs/dbraw/zinc/38/91/24/525389124.db2.gz ZAPXTFWRZLHKKG-BXKDBHETSA-N 0 1 310.785 0.870 10 0 DCAEMN Cc1nc(C)c(CCC(=O)N2[C@H](C)CN(C)C[C@@H]2C)c(=O)[nH]1 ZINC000155664093 526708575 /nfs/dbraw/zinc/70/85/75/526708575.db2.gz HUDUUXMRHFJCHF-PHIMTYICSA-N 0 1 306.410 0.870 10 0 DCAEMN NC(=O)[C@H]1CCCN(C(=O)CN2CCC([C@@H]3CCCO3)CC2)C1 ZINC000189171616 527001559 /nfs/dbraw/zinc/00/15/59/527001559.db2.gz KZPDZGBZSAADJL-GJZGRUSLSA-N 0 1 323.437 0.601 10 0 DCAEMN CCN1CCC[C@@H]1CN(C)Cc1nc(CS(C)(=O)=O)no1 ZINC000175334849 529069253 /nfs/dbraw/zinc/06/92/53/529069253.db2.gz JJALGZLKXSPWTH-LLVKDONJSA-N 0 1 316.427 0.530 10 0 DCAEMN COC(=O)[C@@](C)(N)CCn1cc(I)cn1 ZINC000070678541 545661493 /nfs/dbraw/zinc/66/14/93/545661493.db2.gz YSRYFLGYVUNLEJ-VIFPVBQESA-N 0 1 323.134 0.768 10 0 DCAEMN COCCN1CCC[C@@H]1CNS(=O)(=O)CC[C@H]1CCCO1 ZINC000246369309 545964577 /nfs/dbraw/zinc/96/45/77/545964577.db2.gz JAMXJMORHVJCCA-ZIAGYGMSSA-N 0 1 320.455 0.586 10 0 DCAEMN CO[C@@H]1CN(C(=O)Cc2ncccc2F)C[C@H]1c1c[nH]nn1 ZINC000622164859 546321998 /nfs/dbraw/zinc/32/19/98/546321998.db2.gz FBHHHEQXKWJMHT-TVQRCGJNSA-N 0 1 305.313 0.522 10 0 DCAEMN CO[C@@H]1CN(C(=O)Cc2ncccc2F)C[C@H]1c1cnn[nH]1 ZINC000622164859 546322002 /nfs/dbraw/zinc/32/20/02/546322002.db2.gz FBHHHEQXKWJMHT-TVQRCGJNSA-N 0 1 305.313 0.522 10 0 DCAEMN [NH3+][C@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000004533516 571686320 /nfs/dbraw/zinc/68/63/20/571686320.db2.gz XMAUFHMAAVTODF-OLZOCXBDSA-N 0 1 302.334 0.092 10 0 endogenous,in-man DCAEMN O=S1(=O)CCNC[C@H]1CCNCc1nc2c(s1)CCC2 ZINC000725040538 658042602 /nfs/dbraw/zinc/04/26/02/658042602.db2.gz CTFUXDUBVOBWIV-SNVBAGLBSA-N 0 1 315.464 0.498 10 0 DCAEMN NS(=O)(=O)c1ccc(NC(=O)[C@H]2CCc3[nH]cnc3C2)cc1 ZINC000220536007 661500900 /nfs/dbraw/zinc/50/09/00/661500900.db2.gz NMRFUWDSGUTCCN-VIFPVBQESA-N 0 1 320.374 0.801 10 0 DCAEMN CC1(C)[C@@H]2OCCC[C@H]2[C@]1(N)C(=O)N1CCN(C2CC2)C(=O)C1 ZINC000261729611 661579753 /nfs/dbraw/zinc/57/97/53/661579753.db2.gz FPVKGUAJGSXZBF-MRRJBJDNSA-N 0 1 321.421 0.352 10 0 DCAEMN O=C(C1CN([C@@H]2CCOC2)C1)N1CCC[C@@H](n2cncn2)C1 ZINC000896175430 662247818 /nfs/dbraw/zinc/24/78/18/662247818.db2.gz VKGIZPUMUVKMSG-ZIAGYGMSSA-N 0 1 305.382 0.162 10 0 DCAEMN CN(CC(=O)N(C)Cc1ccccc1)CC(=O)N1CCNCC1 ZINC000261539626 662856543 /nfs/dbraw/zinc/85/65/43/662856543.db2.gz CWRKZVHNUGDQHE-UHFFFAOYSA-N 0 1 318.421 0.009 10 0 DCAEMN CCn1nc(C)c(CC(=O)N2CCC[C@@H]2c2nn[nH]n2)c1C ZINC000900397432 663240890 /nfs/dbraw/zinc/24/08/90/663240890.db2.gz VKLZYEVKODHJOP-GFCCVEGCSA-N 0 1 303.370 0.939 10 0 DCAEMN Cc1cc(C)cc([C@@H](O)CN2CC[C@H](NS(C)(=O)=O)C2)c1 ZINC000173763203 664631237 /nfs/dbraw/zinc/63/12/37/664631237.db2.gz JIZTWWFRWQEFOT-GJZGRUSLSA-N 0 1 312.435 0.960 10 0 DCAEMN C[N@H+](Cc1ccccc1)C[C@@H](N)C(=O)N[C@@H]1CCC[C@@H]1C(=O)[O-] ZINC000705381779 667307149 /nfs/dbraw/zinc/30/71/49/667307149.db2.gz QEZKPLNDJDJZFZ-RRFJBIMHSA-N 0 1 319.405 0.815 10 0 DCAEMN CN(Cc1ccccc1)C[C@@H]([NH3+])C(=O)N[C@@H]1CCC[C@@H]1C(=O)[O-] ZINC000705381779 667307150 /nfs/dbraw/zinc/30/71/50/667307150.db2.gz QEZKPLNDJDJZFZ-RRFJBIMHSA-N 0 1 319.405 0.815 10 0 DCAEMN CC(C)(CNS(C)(=O)=O)NCc1cccc2c1OCO2 ZINC000708352507 667442635 /nfs/dbraw/zinc/44/26/35/667442635.db2.gz GCUTWYXJSBTDKC-UHFFFAOYSA-N 0 1 300.380 0.833 10 0 DCAEMN O=S(=O)(C[C@@H]1CNCCO1)N1CC[C@@H](c2nccs2)C1 ZINC000710609567 667446979 /nfs/dbraw/zinc/44/69/79/667446979.db2.gz DWZVYCVEMOMIGA-MNOVXSKESA-N 0 1 317.436 0.251 10 0 DCAEMN CN(C)Cc1cc(O[C@H]2CCN(Cc3nnn(C)n3)C2)ccn1 ZINC000886062961 667728010 /nfs/dbraw/zinc/72/80/10/667728010.db2.gz CLFKFDQMMJDCFA-AWEZNQCLSA-N 0 1 317.397 0.320 10 0 DCAEMN CN(C)CC(=O)N[C@@H]1CCC(=O)N(C2CC2)[C@H]1c1nccn1C ZINC000886095468 667731292 /nfs/dbraw/zinc/73/12/92/667731292.db2.gz XLDPIJWYLVOXFC-IUODEOHRSA-N 0 1 319.409 0.292 10 0 DCAEMN CCN(CC)[C@H](C)CNC(=O)CS[C@@H]1CCS(=O)(=O)C1 ZINC000042481274 669828443 /nfs/dbraw/zinc/82/84/43/669828443.db2.gz VMBRSMRCSSICBI-VXGBXAGGSA-N 0 1 322.496 0.753 10 0 DCAEMN C[C@@H]1NC(=O)CC[C@@H]1NCc1cn(C)nc1Br ZINC000712480460 670149682 /nfs/dbraw/zinc/14/96/82/670149682.db2.gz WFMVZSXJGDUEQL-CBAPKCEASA-N 0 1 301.188 0.939 10 0 DCAEMN O[C@@]1(Cc2nc(C3CC3)no2)CCCN(CCn2cncn2)C1 ZINC000818252724 670997370 /nfs/dbraw/zinc/99/73/70/670997370.db2.gz BSSOYEXZIZTTOL-OAHLLOKOSA-N 0 1 318.381 0.608 10 0 DCAEMN C[C@@](O)(CN1CCC[C@@H](NS(C)(=O)=O)C1)c1ccccc1 ZINC000249726425 685183821 /nfs/dbraw/zinc/18/38/21/685183821.db2.gz OZHVBGPDNLORAN-HUUCEWRRSA-N 0 1 312.435 0.908 10 0 DCAEMN CN(Cc1nnc[nH]1)C(=O)CNC(=O)c1ccccc1Cl ZINC000080523292 1174477016 /nfs/dbraw/zinc/47/70/16/1174477016.db2.gz URXGNYJRGNSUMX-UHFFFAOYSA-N 0 1 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NYWIDXVCQMYDJI-UHFFFAOYSA-N 0 1 300.336 0.518 10 0 DCAEMN CN(CC(=O)N1CCNCC1)c1ncncc1Br ZINC000090781592 185311963 /nfs/dbraw/zinc/31/19/63/185311963.db2.gz JRNZEOSUTGEERQ-UHFFFAOYSA-N 0 1 314.187 0.107 10 0 DCAEMN CN1CCO[C@@H](CN(CC2CC2)C(=O)CCc2nc[nH]n2)C1 ZINC000328644112 529782750 /nfs/dbraw/zinc/78/27/50/529782750.db2.gz RSDOMXSJPNDCSR-CYBMUJFWSA-N 0 1 307.398 0.307 10 0 DCAEMN C[C@@H]1C[C@@H](N(C)C(=O)C2(S(C)(=O)=O)CCC2)CCN1C ZINC000408313668 297256858 /nfs/dbraw/zinc/25/68/58/297256858.db2.gz LMVSJBHZZIGRCC-NEPJUHHUSA-N 0 1 302.440 0.895 10 0 DCAEMN CNC(=O)[C@H](C)CN(C)CC(=O)NCc1ccc(OC)cc1 ZINC000081525191 192282602 /nfs/dbraw/zinc/28/26/02/192282602.db2.gz MOFDJHFZGDDUQG-GFCCVEGCSA-N 0 1 307.394 0.625 10 0 DCAEMN CNC(=O)Cn1cc(NC(=O)N2CCN(C)[C@@H](C)[C@H]2C)cn1 ZINC000408206481 283340811 /nfs/dbraw/zinc/34/08/11/283340811.db2.gz OKPWXNBMXZQJOX-WDEREUQCSA-N 0 1 308.386 0.185 10 0 DCAEMN Cc1nc([C@H]2CN(Cc3nsc(N(C)C)n3)CCO2)n[nH]1 ZINC000154015933 237023708 /nfs/dbraw/zinc/02/37/08/237023708.db2.gz XEXDPZSDCUUTCK-SECBINFHSA-N 0 1 309.399 0.604 10 0 DCAEMN C[C@@H]1CN(C(=O)c2cc(C(N)=O)cn2C)CCN1CC(C)(C)O ZINC000188640776 200279885 /nfs/dbraw/zinc/27/98/85/200279885.db2.gz NPSGQRAXWNNHNB-LLVKDONJSA-N 0 1 322.409 0.041 10 0 DCAEMN C[C@@H]1CN(C)C[C@H](C)N1C(=O)C1CCN(C(=O)N(C)C)CC1 ZINC000155227663 291218659 /nfs/dbraw/zinc/21/86/59/291218659.db2.gz SXSVIXSVTLHDSL-BETUJISGSA-N 0 1 310.442 0.931 10 0 DCAEMN C[C@@H]1CN(C)C[C@H](C)N1C(=O)CCCN1C(=O)NC(C)(C)C1=O ZINC000155512325 291220646 /nfs/dbraw/zinc/22/06/46/291220646.db2.gz POAWWPNOEFWAOF-TXEJJXNPSA-N 0 1 324.425 0.648 10 0 DCAEMN C[C@@H](C[S@@](C)=O)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 ZINC000168946291 291249488 /nfs/dbraw/zinc/24/94/88/291249488.db2.gz WDZOJYHOTKIISO-DTXXEITQSA-N 0 1 307.419 0.921 10 0 DCAEMN CC[C@H](O)CN1CCN(C[C@@H](O)COc2ccccc2)CC1 ZINC000106387028 194206811 /nfs/dbraw/zinc/20/68/11/194206811.db2.gz USOAFPNCXZSHNZ-JKSUJKDBSA-N 0 1 308.422 0.815 10 0 DCAEMN 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DQGMOQLOCNGLLU-LSDHHAIUSA-N 0 1 321.421 0.621 10 0 DCAEMN O=C1OCC[C@@H]1CCN1CC[C@@H](S(=O)(=O)N2CCCC2)C1 ZINC000246563550 395952448 /nfs/dbraw/zinc/95/24/48/395952448.db2.gz BMEJXQHJDYOJCV-QWHCGFSZSA-N 0 1 316.423 0.440 10 0 DCAEMN CC1(C)NC(=O)N(CC[N@H+]2CC[C@@]3(O)CCCC[C@H]3C2)C1=O ZINC000248054421 395982475 /nfs/dbraw/zinc/98/24/75/395982475.db2.gz WYDWONZMMLCATC-LRDDRELGSA-N 0 1 309.410 0.944 10 0 DCAEMN CC[C@@H]1CN(c2cncc(OCCO)n2)CCN1C[C@H](C)O ZINC000248400541 395986688 /nfs/dbraw/zinc/98/66/88/395986688.db2.gz QEROVGQIRWVVMM-QWHCGFSZSA-N 0 1 310.398 0.129 10 0 DCAEMN C[C@H](O)CN1CCN(C(=O)NCc2cccc(CO)c2)C[C@@H]1C ZINC000248598875 395990260 /nfs/dbraw/zinc/99/02/60/395990260.db2.gz IRDVTNHDKIMALM-KBPBESRZSA-N 0 1 321.421 0.775 10 0 DCAEMN C[C@H]1CCCC[C@H]1NC(=O)CN(C)CC(=O)N1CCNCC1 ZINC000261852840 396072883 /nfs/dbraw/zinc/07/28/83/396072883.db2.gz DPTUROHYJHZSFW-UONOGXRCSA-N 0 1 310.442 0.045 10 0 DCAEMN CN(CC(=O)N1CCNCC1)C(=O)c1ccc2nccnc2c1 ZINC000261788686 396066707 /nfs/dbraw/zinc/06/67/07/396066707.db2.gz SRHUOONURKUFQM-UHFFFAOYSA-N 0 1 313.361 0.134 10 0 DCAEMN CC(C)(O)CN1CCN(C(=O)N[C@@H]2CCCn3ncnc32)CC1 ZINC000152533840 396012261 /nfs/dbraw/zinc/01/22/61/396012261.db2.gz UKORADOLNASIEK-GFCCVEGCSA-N 0 1 322.413 0.211 10 0 DCAEMN CN(CC(=O)Nc1ccccc1F)CC(=O)N1CCNCC1 ZINC000261973431 396085833 /nfs/dbraw/zinc/08/58/33/396085833.db2.gz QKJZCPSCZCKRNT-UHFFFAOYSA-N 0 1 308.357 0.128 10 0 DCAEMN COC[C@H](N)C(=O)NC[C@H]1CCN(c2cccc(OC)c2)C1 ZINC000262178735 396106881 /nfs/dbraw/zinc/10/68/81/396106881.db2.gz BJMPGSPYCJNGFX-DOMZBBRYSA-N 0 1 307.394 0.611 10 0 DCAEMN COC[C@@H](N)C(=O)NC1CCN(c2ccccc2OC)CC1 ZINC000262314706 396122153 /nfs/dbraw/zinc/12/21/53/396122153.db2.gz PNLMXNLCMCDPSO-CYBMUJFWSA-N 0 1 307.394 0.754 10 0 DCAEMN COC[C@@H](N)C(=O)NCc1ccc(CN2CCOCC2)cc1 ZINC000262368786 396130928 /nfs/dbraw/zinc/13/09/28/396130928.db2.gz XINPOMSENGERSV-OAHLLOKOSA-N 0 1 307.394 0.109 10 0 DCAEMN CC(=O)NCCCCCC(=O)N1CCN(C[C@@H](C)O)[C@@H](C)C1 ZINC000174343108 396137688 /nfs/dbraw/zinc/13/76/88/396137688.db2.gz ISYUVSWGPRGCGY-UONOGXRCSA-N 0 1 313.442 0.596 10 0 DCAEMN Cn1nccc1[C@@H]1OCC[C@H]1CNC(=O)N1CCC[N@@H+](C)CC1 ZINC000278983094 396145079 /nfs/dbraw/zinc/14/50/79/396145079.db2.gz DVVAIBSLPDZEEU-DZGCQCFKSA-N 0 1 321.425 0.845 10 0 DCAEMN CC[C@H](C)[C@@H]([NH3+])C(=O)NCc1c(C)nc2cc(=O)[n-]n2c1C ZINC000262674776 396171902 /nfs/dbraw/zinc/17/19/02/396171902.db2.gz QXQXPSFJRKXACM-RMLUDKJBSA-N 0 1 305.382 0.629 10 0 DCAEMN CC[C@@H](CO)N1CCN(C(=O)c2cnccc2N(C)C)CC1 ZINC000183994096 396279931 /nfs/dbraw/zinc/27/99/31/396279931.db2.gz IXGIXZUBKQGUAE-ZDUSSCGKSA-N 0 1 306.410 0.676 10 0 DCAEMN O=S(=O)(c1cccc(F)c1)N1CC[C@](O)(c2c[nH]nn2)C1 ZINC000284356974 396344780 /nfs/dbraw/zinc/34/47/80/396344780.db2.gz CDJSOPUVRMCVGS-GFCCVEGCSA-N 0 1 312.326 0.226 10 0 DCAEMN COCCn1ccc(C(=O)N2CCO[C@H](c3n[nH]c(C)n3)C2)n1 ZINC000189945029 396400615 /nfs/dbraw/zinc/40/06/15/396400615.db2.gz XCJNXWYWGIGGNQ-LBPRGKRZSA-N 0 1 320.353 0.170 10 0 DCAEMN CCN(C)C(=O)[C@@H](C)NC(=O)NCCCCN1CCOCC1 ZINC000190084701 396402109 /nfs/dbraw/zinc/40/21/09/396402109.db2.gz DRHZOCZSVYFYEU-CYBMUJFWSA-N 0 1 314.430 0.265 10 0 DCAEMN CN1CCCN(C[C@H](O)COCc2ccccc2F)CC1=O ZINC000191096816 396415396 /nfs/dbraw/zinc/41/53/96/396415396.db2.gz KCKAQUCRESRGOL-AWEZNQCLSA-N 0 1 310.369 0.867 10 0 DCAEMN C[C@H]1C[C@@H](NC(=O)C(=O)N2CCCSCC2)C[N@H+]1C1CC1 ZINC000580977393 396516550 /nfs/dbraw/zinc/51/65/50/396516550.db2.gz RRIRALVPJBUHEI-NWDGAFQWSA-N 0 1 311.451 0.693 10 0 DCAEMN C[C@H]1C[C@@H](NC(=O)C(=O)N2CCCSCC2)CN1C1CC1 ZINC000580977393 396516553 /nfs/dbraw/zinc/51/65/53/396516553.db2.gz RRIRALVPJBUHEI-NWDGAFQWSA-N 0 1 311.451 0.693 10 0 DCAEMN COC(=O)c1coc(S(=O)(=O)[N-][C@H]2C[NH2+]CC[C@H]2C)c1 ZINC000193404005 396450247 /nfs/dbraw/zinc/45/02/47/396450247.db2.gz UOAYEEHSEKNKAU-SCZZXKLOSA-N 0 1 302.352 0.343 10 0 DCAEMN COC(=O)[C@H](C)CS(=O)(=O)N1CC[C@@H]2CCN(C)C[C@H]21 ZINC000374879257 396694380 /nfs/dbraw/zinc/69/43/80/396694380.db2.gz IZXDWYSSRVPDCP-GRYCIOLGSA-N 0 1 304.412 0.151 10 0 DCAEMN CC(C)NS(=O)(=O)[C@@H]1CCN(CCN2CCOC[C@@H]2C)C1 ZINC000375612207 396780790 /nfs/dbraw/zinc/78/07/90/396780790.db2.gz JJPKWXSFUPYJIA-UONOGXRCSA-N 0 1 319.471 0.109 10 0 DCAEMN CCO[C@H]1C[C@H](NC(=O)N2CCNC[C@@H]2C)C12CCOCC2 ZINC000333826245 396933390 /nfs/dbraw/zinc/93/33/90/396933390.db2.gz RXEOVFNOYHXYLS-IHRRRGAJSA-N 0 1 311.426 0.964 10 0 DCAEMN C[N@H+](Cc1ccccc1)C[C@@H](N)C(=O)N1CCC[C@@H](C(=O)[O-])C1 ZINC000630571264 397048682 /nfs/dbraw/zinc/04/86/82/397048682.db2.gz LGBKOLMTAGZKPA-HUUCEWRRSA-N 0 1 319.405 0.769 10 0 DCAEMN CN(Cc1ccccc1)C[C@@H]([NH3+])C(=O)N1CCC[C@@H](C(=O)[O-])C1 ZINC000630571264 397048685 /nfs/dbraw/zinc/04/86/85/397048685.db2.gz LGBKOLMTAGZKPA-HUUCEWRRSA-N 0 1 319.405 0.769 10 0 DCAEMN Cc1cc(C)c(C(=O)N2CCO[C@@H](CN3CCN(C)CC3)C2)o1 ZINC000378003894 397177875 /nfs/dbraw/zinc/17/78/75/397177875.db2.gz UBKBJQQMEZBUHQ-HNNXBMFYSA-N 0 1 321.421 0.985 10 0 DCAEMN CCN1CCCC[C@H]1C(=O)N[C@H]1CCN(C2CCOCC2)C1=O 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397646429 /nfs/dbraw/zinc/64/64/29/397646429.db2.gz QFRQCTMAKRRFDK-ZIAGYGMSSA-N 0 1 310.442 0.491 10 0 DCAEMN Cc1cc(C(=O)N[C@@H]2CCN(CCN3CCOCC3)C2)c(C)[nH]1 ZINC000604376510 397638008 /nfs/dbraw/zinc/63/80/08/397638008.db2.gz NGNRSCLXIYRMJP-OAHLLOKOSA-N 0 1 320.437 0.768 10 0 DCAEMN CCOC(=O)[C@H]1CCCN(C(=O)CN(C)C[C@@H](C)CO)C1 ZINC000610369882 397817109 /nfs/dbraw/zinc/81/71/09/397817109.db2.gz MOIHOPNBXYWXPN-OLZOCXBDSA-N 0 1 300.399 0.348 10 0 DCAEMN CCOC[C@H](C)CS(=O)(=O)N1CCO[C@@H]2CCN(C)C[C@@H]21 ZINC000408461005 286155135 /nfs/dbraw/zinc/15/51/35/286155135.db2.gz SNQSGUJKTVVPLS-MELADBBJSA-N 0 1 320.455 0.394 10 0 DCAEMN CCO[C@@H]1C[C@@H](O)C12CCN(C[C@H](C)CS(C)(=O)=O)CC2 ZINC000246437501 286296018 /nfs/dbraw/zinc/29/60/18/286296018.db2.gz DCTBBDMLFUPFSL-BFHYXJOUSA-N 0 1 319.467 0.919 10 0 DCAEMN CCO[C@@H]1C[C@H](N(C)C(=O)[C@H](N)CCS(C)(=O)=O)C1(C)C ZINC000163642916 286327979 /nfs/dbraw/zinc/32/79/79/286327979.db2.gz TYTXQXIYEWAGDN-GRYCIOLGSA-N 0 1 320.455 0.410 10 0 DCAEMN 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/nfs/dbraw/zinc/04/28/71/159042871.db2.gz FCXFKQDSWCBLFM-RYUDHWBXSA-N 0 1 300.366 0.970 10 0 DCAEMN O=C([C@H]1CCc2nn[nH]c2C1)N1CCC[C@H](n2cccn2)C1 ZINC000328926112 159042873 /nfs/dbraw/zinc/04/28/73/159042873.db2.gz FCXFKQDSWCBLFM-RYUDHWBXSA-N 0 1 300.366 0.970 10 0 DCAEMN C[C@H](CC(=O)N1CCOC[C@H]1c1nnc[nH]1)N1CCCCC1=O ZINC000329099534 159062390 /nfs/dbraw/zinc/06/23/90/159062390.db2.gz ZFJCCBSJXXVGKB-NEPJUHHUSA-N 0 1 321.381 0.496 10 0 DCAEMN CN1CC[C@@H]2OCCN(C(=O)c3cnn4ccncc34)[C@H]2C1 ZINC000329163639 159069602 /nfs/dbraw/zinc/06/96/02/159069602.db2.gz GLFDGMBPAPXIHQ-KBPBESRZSA-N 0 1 301.350 0.274 10 0 DCAEMN O=C(CN1CCC[C@H](C(=O)N2CCCC2)C1)N1CCOCC1 ZINC000329375632 159087458 /nfs/dbraw/zinc/08/74/58/159087458.db2.gz NYIXKLBNMMIUGI-AWEZNQCLSA-N 0 1 309.410 0.180 10 0 DCAEMN C[C@@H](C(=O)NC1CCC(C)CC1)N1CCC[C@@](O)(C(N)=O)C1 ZINC000367490109 159341133 /nfs/dbraw/zinc/34/11/33/159341133.db2.gz RAWGJOSPBVTBOA-UWTNAYQSSA-N 0 1 311.426 0.382 10 0 DCAEMN 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/nfs/dbraw/zinc/19/57/30/416195730.db2.gz MVLLTHJXYKBCGJ-LLVKDONJSA-N 0 1 319.384 1.435 10 0 DCAEMN CCS(=O)(=O)N(C)CC(=O)N1CCCC[C@@H]1c1nnc[nH]1 ZINC000181362544 416207048 /nfs/dbraw/zinc/20/70/48/416207048.db2.gz UDLSIVRMKBXBOS-SNVBAGLBSA-N 0 1 315.399 0.140 10 0 DCAEMN CCc1nc([C@H]2CN(C(=O)NC[C@H](C)COC)CCO2)n[nH]1 ZINC000178141552 416158105 /nfs/dbraw/zinc/15/81/05/416158105.db2.gz JPJOFDBBCHZSLM-WDEREUQCSA-N 0 1 311.386 0.733 10 0 DCAEMN C[C@@H]1CN(S(=O)(=O)N2CC[C@@H]3CCN(C)C[C@H]32)C[C@H](C)O1 ZINC000329238244 416158524 /nfs/dbraw/zinc/15/85/24/416158524.db2.gz KZBALSCLNHDUDT-RFQIPJPRSA-N 0 1 317.455 0.366 10 0 DCAEMN COCCN(C)CCNC(=O)C(=O)N(C)C[C@H]1CC=CCC1 ZINC000358572605 416256783 /nfs/dbraw/zinc/25/67/83/416256783.db2.gz QJJDYLXOFUEMDP-AWEZNQCLSA-N 0 1 311.426 0.496 10 0 DCAEMN CC1=CCN(CCNC(=O)NCC2(CO)CCOCC2)CC1 ZINC000358665521 416264326 /nfs/dbraw/zinc/26/43/26/416264326.db2.gz LWLSEGMTAIQNBE-UHFFFAOYSA-N 0 1 311.426 0.727 10 0 DCAEMN COCCCN(CCO)CC(=O)N1CCO[C@H]2CCCC[C@@H]21 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/nfs/dbraw/zinc/15/62/14/417156214.db2.gz RAVHQBHPQTVXQZ-KGLIPLIRSA-N 0 1 320.455 0.538 10 0 DCAEMN CC(C)c1nc2c([nH]1)CC[C@@H](C(=O)NCc1nnn(C)n1)C2 ZINC000526030719 417176240 /nfs/dbraw/zinc/17/62/40/417176240.db2.gz CKOMMNUARLXJQF-SECBINFHSA-N 0 1 303.370 0.478 10 0 DCAEMN Cc1nn(C)cc1CC(=O)N1CCN(CC(C)(C)O)C[C@H]1C ZINC000450973871 417288205 /nfs/dbraw/zinc/28/82/05/417288205.db2.gz ZFGKBGREAIJVLK-GFCCVEGCSA-N 0 1 308.426 0.575 10 0 DCAEMN CCOC(=O)[C@@H]1CN(C(=O)CN(CC)C2CC2)CC12COC2 ZINC000452259959 417462305 /nfs/dbraw/zinc/46/23/05/417462305.db2.gz JZAXGEHIKNZETH-ZDUSSCGKSA-N 0 1 310.394 0.509 10 0 DCAEMN CC(C)[C@@H](CO)NC(=O)c1ccnc(N2CCN(C)CC2)c1 ZINC000182592611 261116424 /nfs/dbraw/zinc/11/64/24/261116424.db2.gz JOGKDPRVVGIXTC-CQSZACIVSA-N 0 1 306.410 0.580 10 0 DCAEMN CSC[C@H](O)CN1CCN(Cc2c(C)nn(C)c2C)CC1 ZINC000187881165 261124984 /nfs/dbraw/zinc/12/49/84/261124984.db2.gz IHHQJPHQNZQSGY-CQSZACIVSA-N 0 1 312.483 0.878 10 0 DCAEMN CC(=O)NC1CN(C(=O)NCCCN2C[C@H](C)O[C@@H](C)C2)C1 ZINC000189750768 261133463 /nfs/dbraw/zinc/13/34/63/261133463.db2.gz MWVQTBOVDCRHSB-RYUDHWBXSA-N 0 1 312.414 0.016 10 0 DCAEMN COC(=O)[C@H]1CCC[C@@H]1S(=O)(=O)N(C)C1CCN(C)CC1 ZINC000234563422 261155110 /nfs/dbraw/zinc/15/51/10/261155110.db2.gz SARCSXGVMUMFDZ-STQMWFEESA-N 0 1 318.439 0.684 10 0 DCAEMN CCN1CCN(c2ccccc2NC(=O)N[C@@H](C)C(N)=O)CC1 ZINC000170702253 276388547 /nfs/dbraw/zinc/38/85/47/276388547.db2.gz BHEAJWTUSHLVBJ-LBPRGKRZSA-N 0 1 319.409 0.824 10 0 DCAEMN CNC(=O)CCCN(C)[C@@H]1CCN(c2cc(C)nn2C)C1=O ZINC000155319372 277225302 /nfs/dbraw/zinc/22/53/02/277225302.db2.gz SVSBFRHBNUMDLL-GFCCVEGCSA-N 0 1 307.398 0.292 10 0 DCAEMN COc1nc(NC(=O)c2cnc3sc(C)c(C)n3c2=O)n[nH]1 ZINC000182988821 278086374 /nfs/dbraw/zinc/08/63/74/278086374.db2.gz RNRPWFZGWKIVNM-UHFFFAOYSA-N 0 1 320.334 0.752 10 0 DCAEMN C[C@@H]1CN(C(=O)c2cn3cccnc3n2)CCN1CC(C)(C)O ZINC000548713681 288169483 /nfs/dbraw/zinc/16/94/83/288169483.db2.gz YVMAKEVSSLTNDY-GFCCVEGCSA-N 0 1 317.393 0.647 10 0 DCAEMN 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NCc1nc2c(s1)CCN(S(=O)(=O)c1ccns1)C2 ZINC000717699388 667876507 /nfs/dbraw/zinc/87/65/07/667876507.db2.gz WGXAHPNLQSJTSE-UHFFFAOYSA-N 0 1 316.433 0.805 10 0 DCAEMN NC(=O)[C@H]1CCC[C@@H](NC(=O)c2nnc3ccccc3c2O)C1 ZINC000131818463 669686336 /nfs/dbraw/zinc/68/63/36/669686336.db2.gz ACVUDCZOYLINFI-VHSXEESVSA-N 0 1 314.345 0.697 10 0 DCAEMN Cn1cc(CN[C@@H]2CCC(=O)N(C)C2)c(Br)n1 ZINC000712475306 670149735 /nfs/dbraw/zinc/14/97/35/670149735.db2.gz GDNCHWAAOVJYMM-SECBINFHSA-N 0 1 301.188 0.893 10 0 DCAEMN C[C@](O)(CN1CCC[C@H](NS(C)(=O)=O)C1)c1ccccc1 ZINC000195234265 670475360 /nfs/dbraw/zinc/47/53/60/670475360.db2.gz OZHVBGPDNLORAN-GJZGRUSLSA-N 0 1 312.435 0.908 10 0 DCAEMN CCn1cc(O[C@@H]2COC[C@@H]2NC(=O)c2[nH]nc(C)c2C)cn1 ZINC000818601750 671034793 /nfs/dbraw/zinc/03/47/93/671034793.db2.gz OTUGIPJVEHIEBQ-QWHCGFSZSA-N 0 1 319.365 0.819 10 0 DCAEMN COC[C@@]1(C(=O)NCc2ncc(Cl)s2)CNCCO1 ZINC000719411011 685310280 /nfs/dbraw/zinc/31/02/80/685310280.db2.gz ABDXMTVDOSQFHT-LLVKDONJSA-N 0 1 305.787 0.418 10 0 DCAEMN CN(CC(=O)N1CCNCC1)c1ncccc1C(F)(F)F ZINC000038031615 685056624 /nfs/dbraw/zinc/05/66/24/685056624.db2.gz BYGUMPRXPJNLDT-UHFFFAOYSA-N 0 1 302.300 0.968 10 0 DCAEMN COCCN1CCN(CN2C[C@](C)(COC)CC2=O)C[C@H]1C ZINC000245423187 685156398 /nfs/dbraw/zinc/15/63/98/685156398.db2.gz QUBFJRMVOPWHSO-GDBMZVCRSA-N 0 1 313.442 0.481 10 0 DCAEMN Cc1noc(C)c1[C@H](C)NS(=O)(=O)C[C@@H]1CNCCO1 ZINC000380817742 685237811 /nfs/dbraw/zinc/23/78/11/685237811.db2.gz DYRAGDROTJWZKE-ONGXEEELSA-N 0 1 303.384 0.260 10 0 DCAEMN CCS(=O)(=O)NCCCN[C@H](c1nc(C)no1)C(C)C ZINC000179861701 1157934170 /nfs/dbraw/zinc/93/41/70/1157934170.db2.gz JYAJIAXSNAXSJD-NSHDSACASA-N 0 1 304.416 0.994 10 0 DCAEMN CN1CCN(C2CN(C(=O)c3onc4c3CCCC4)C2)CC1 ZINC000585559555 1158113073 /nfs/dbraw/zinc/11/30/73/1158113073.db2.gz WFABAMXLKOEBQO-UHFFFAOYSA-N 0 1 304.394 0.625 10 0 DCAEMN CCCC(=O)NC[C@H]1CCCN(C(=O)CCc2nc[nH]n2)C1 ZINC000176861338 1184222502 /nfs/dbraw/zinc/22/25/02/1184222502.db2.gz UDINXOISVMZHST-GFCCVEGCSA-N 0 1 307.398 0.892 10 0 DCAEMN