smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)[C@@H]1COC2(C1)CCN(C(=O)c1cnccn1)CC2 ZINC000096047931 185073293 /nfs/dbraw/zinc/07/32/93/185073293.db2.gz SZDJRLKQWBOBNQ-LBPRGKRZSA-N 0 3 290.367 0.802 40 0 CCABHN Cn1cc(C[C@H]2[C@H](O)CCN2Cc2ccncc2)cn1 ZINC000096061621 185083322 /nfs/dbraw/zinc/08/33/22/185083322.db2.gz JYRVPGIJUPPZOC-LSDHHAIUSA-N 0 3 272.352 0.993 40 0 CCABHN CCS(=O)(=O)N1CC[C@H]2CO[C@H](CN(C)C)[C@H]2C1 ZINC000096083116 349618219 /nfs/dbraw/zinc/61/82/19/349618219.db2.gz KKOWDBCPZBYTDC-SDDRHHMPSA-N 0 3 276.402 0.235 40 0 CCABHN O=c1c(N2CCNCC2)nccn1-c1ccc(F)cc1 ZINC000096530488 349619948 /nfs/dbraw/zinc/61/99/48/349619948.db2.gz XDJFSXACNPCLAL-UHFFFAOYSA-N 0 3 274.299 0.781 40 0 CCABHN O=c1c(N2CCNCC2)nccn1Cc1ccc(F)cc1 ZINC000096530500 349620115 /nfs/dbraw/zinc/62/01/15/349620115.db2.gz KZOICRZFCUSOIO-UHFFFAOYSA-N 0 3 288.326 0.840 40 0 CCABHN CC(C)C[C@@H](N)C(=O)N[C@H](C(N)=O)c1ccc(O)cc1 ZINC000001570249 347957205 /nfs/dbraw/zinc/95/72/05/347957205.db2.gz NHLUNNSOUVMTQB-NEPJUHHUSA-N 0 3 279.340 0.408 40 0 CCABHN CC[C@H](OC[C@@H](O)CN(CCO)CCO)c1ccccc1 ZINC000002694623 347970346 /nfs/dbraw/zinc/97/03/46/347970346.db2.gz PPWHLKIGYGRXGC-HOTGVXAUSA-N 0 3 297.395 0.802 40 0 CCABHN Cc1cccc(C(=O)N[C@H](C)C(=O)NCCN(C)C)c1 ZINC000002668887 347970383 /nfs/dbraw/zinc/97/03/83/347970383.db2.gz CTZJTSIJZFXSJT-GFCCVEGCSA-N 0 3 277.368 0.791 40 0 CCABHN CC[C@H](OC[C@H](O)CN(CCO)CCO)c1ccccc1 ZINC000002694620 347970424 /nfs/dbraw/zinc/97/04/24/347970424.db2.gz PPWHLKIGYGRXGC-CVEARBPZSA-N 0 3 297.395 0.802 40 0 CCABHN COCC(=O)NCC[C@H]1CCCCN1Cc1cnn(C)c1 ZINC000019748907 348069261 /nfs/dbraw/zinc/06/92/61/348069261.db2.gz MFOWRWRCNUZEFW-CQSZACIVSA-N 0 3 294.399 0.927 40 0 CCABHN CN(C)CCN1CCN(c2ccnc(Cl)n2)CC1 ZINC000038579642 348227731 /nfs/dbraw/zinc/22/77/31/348227731.db2.gz JZAZKQBSEFBACC-UHFFFAOYSA-N 0 3 269.780 0.814 40 0 CCABHN CN1CCCNC(=O)c2cccc(n2)C(=O)NCCC1 ZINC000068604493 348817779 /nfs/dbraw/zinc/81/77/79/348817779.db2.gz BDPUYCZTUBJNLH-UHFFFAOYSA-N 0 3 276.340 0.267 40 0 CCABHN Cc1cccc(OC[C@@]2(O)CCN(CCC(N)=O)C2)c1 ZINC000585269527 359256321 /nfs/dbraw/zinc/25/63/21/359256321.db2.gz XZZJWVYFFKCKMR-OAHLLOKOSA-N 0 3 278.352 0.686 40 0 CCABHN NC(=O)CCN1CCC[C@@](O)(COc2cccc(F)c2)C1 ZINC000585269554 359257055 /nfs/dbraw/zinc/25/70/55/359257055.db2.gz YQJJDPSJZLACPZ-HNNXBMFYSA-N 0 3 296.342 0.907 40 0 CCABHN CN(C)C/C=C/C(=O)N(C)[C@@H]1CC[C@@H](n2ccnc2)[C@@H]1O ZINC000585290545 359261532 /nfs/dbraw/zinc/26/15/32/359261532.db2.gz XZDNAPWZZUHFND-AILAAAALSA-N 0 3 292.383 0.524 40 0 CCABHN CN(C)C/C=C/C(=O)N(C)[C@@H]1CCCC[C@@H](O)[C@@H]1O ZINC000585290630 359261871 /nfs/dbraw/zinc/26/18/71/359261871.db2.gz YUICYNSCTIOJJJ-LZIVANDPSA-N 0 3 270.373 0.227 40 0 CCABHN CN(C)C/C=C/C(=O)N1CC[C@@H]2[C@H](C1)CCCC(=O)N2C ZINC000585288980 359262155 /nfs/dbraw/zinc/26/21/55/359262155.db2.gz CERTYZUOLOJIGJ-VTDTZARESA-N 0 3 293.411 0.964 40 0 CCABHN CO[C@@]1(CCC(N)=O)CCCN(C(=O)/C=C/CN(C)C)C1 ZINC000585288983 359262284 /nfs/dbraw/zinc/26/22/84/359262284.db2.gz CLMYEEQMEILNHY-CSPWOOARSA-N 0 3 297.399 0.377 40 0 CCABHN CCN1CCC[C@@H]1CNC(=O)C(=O)NCc1cccs1 ZINC000298135234 200341552 /nfs/dbraw/zinc/34/15/52/200341552.db2.gz JYJCUFFVNLJBKK-LLVKDONJSA-N 0 3 295.408 0.965 40 0 CCABHN COCCN1C(=O)Cc2c1nc([C@]1(C)CCCN1)nc2C ZINC000257306317 190031017 /nfs/dbraw/zinc/03/10/17/190031017.db2.gz STUPDPLVIOXRDJ-HNNXBMFYSA-N 0 3 290.367 0.919 40 0 CCABHN CC(C)c1nccn1CCC(=O)N1C[C@@H](O)[C@H](N(C)C)C1 ZINC000257320538 190033157 /nfs/dbraw/zinc/03/31/57/190033157.db2.gz VXGLYUPGUFLFLM-CHWSQXEVSA-N 0 3 294.399 0.530 40 0 CCABHN CN(C)CCNC(=O)C(=O)NCCc1ccc(Cl)cc1 ZINC000009909978 388766045 /nfs/dbraw/zinc/76/60/45/388766045.db2.gz FUBYQOUCMILUAX-UHFFFAOYSA-N 0 3 297.786 0.677 40 0 CCABHN NCC(=O)N1CC[C@H](CNC(=O)OCc2ccccc2)C1 ZINC000079412204 388995986 /nfs/dbraw/zinc/99/59/86/388995986.db2.gz RIQLDGCWMMBZOO-CYBMUJFWSA-N 0 3 291.351 0.720 40 0 CCABHN CC(=O)N(C(C)C)[C@@H]1CCCC[C@H]1NC(=O)CN ZINC000079417402 388996190 /nfs/dbraw/zinc/99/61/90/388996190.db2.gz NFKDNZZYSMNJQR-VXGBXAGGSA-N 0 3 255.362 0.629 40 0 CCABHN CS(=O)(=O)N1Cc2nccn2C[C@@H](CN2CCCC2)C1 ZINC000096188403 389049358 /nfs/dbraw/zinc/04/93/58/389049358.db2.gz HZWVWENFTDILNL-GFCCVEGCSA-N 0 3 298.412 0.370 40 0 CCABHN Cn1cc(N2C[C@@H]3CN(Cc4ccncc4)C[C@@H]3C2=O)cn1 ZINC000096245243 389056212 /nfs/dbraw/zinc/05/62/12/389056212.db2.gz RRGYNAFYKWHLCH-ZFWWWQNUSA-N 0 3 297.362 0.910 40 0 CCABHN CCOC(=O)[C@]1(CN)CC[C@@H](S(=O)(=O)CC)C1 ZINC000217946550 285955222 /nfs/dbraw/zinc/95/52/22/285955222.db2.gz XLAKIGYDWBDAQQ-MWLCHTKSSA-N 0 3 263.359 0.482 40 0 CCABHN CC(C)CCC[C@@H](C)N[C@H]1CS(=O)(=O)C[C@@H]1O ZINC000040266979 174217856 /nfs/dbraw/zinc/21/78/56/174217856.db2.gz FWFJBLFSYAHYQY-WOPDTQHZSA-N 0 3 263.403 0.949 40 0 CCABHN COC[C@@H]1CNCCN(C(=O)Cc2ccccc2)C1 ZINC000072354456 176375184 /nfs/dbraw/zinc/37/51/84/176375184.db2.gz NJLVKURSMGHUBH-CQSZACIVSA-N 0 3 262.353 0.924 40 0 CCABHN O=C(NC1CCOCC1)c1cncc([C@@H]2CCCN2)n1 ZINC000072387071 176392727 /nfs/dbraw/zinc/39/27/27/176392727.db2.gz UNMIETSSOLRZDR-NSHDSACASA-N 0 3 276.340 0.810 40 0 CCABHN CC(C)(C)OC(=O)N[C@H]1CCCC[C@@H]1NC(=O)CN ZINC000083318339 260189253 /nfs/dbraw/zinc/18/92/53/260189253.db2.gz JMOMHGOKJCMSLB-UWVGGRQHSA-N 0 3 271.361 0.897 40 0 CCABHN CC(=O)N(C1CC1)C1CCC(NC(=O)CN)CC1 ZINC000079417462 276949280 /nfs/dbraw/zinc/94/92/80/276949280.db2.gz ZTVNEOBASCHODV-UHFFFAOYSA-N 0 3 253.346 0.383 40 0 CCABHN CN(C)CCN1CC[C@H]2C[C@H](C(=O)N3CCCC3)O[C@@H]2C1 ZINC000096066090 289156161 /nfs/dbraw/zinc/15/61/61/289156161.db2.gz JWCIDLFNKFOWGD-RRFJBIMHSA-N 0 3 295.427 0.650 40 0 CCABHN CC(C)(CO)NCc1cnc(N2CCOCC2)nc1 ZINC000062717746 333176220 /nfs/dbraw/zinc/17/62/20/333176220.db2.gz CFKSNOMRZUVBKF-UHFFFAOYSA-N 0 3 266.345 0.174 40 0 CCABHN CN(C)C(=O)[C@H]1CCCN1[C@H](CN)C(F)(F)F ZINC000108276873 349742968 /nfs/dbraw/zinc/74/29/68/349742968.db2.gz IQSAMYDCVKCCPV-HTQZYQBOSA-N 0 3 253.268 0.429 40 0 CCABHN COCC(=O)NCC[C@@H]1CCCCN1Cc1cnn(C)c1 ZINC000019748906 348069377 /nfs/dbraw/zinc/06/93/77/348069377.db2.gz MFOWRWRCNUZEFW-AWEZNQCLSA-N 0 3 294.399 0.927 40 0 CCABHN CN1CC[C@]2(c3ccccc3)CCN(C(=O)CO)C[C@@H]12 ZINC000107260324 186164697 /nfs/dbraw/zinc/16/46/97/186164697.db2.gz NRQUUXVQTZALHV-GDBMZVCRSA-N 0 3 274.364 0.853 40 0 CCABHN CCNC(=O)N1CC[C@H](NC(=O)CN(C)C(C)C)C1 ZINC000155205645 350612747 /nfs/dbraw/zinc/61/27/47/350612747.db2.gz YGMFQRBERHDUFZ-NSHDSACASA-N 0 3 270.377 0.247 40 0 CCABHN COc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@@]2(CN)CO)cc1 ZINC000218071314 351954385 /nfs/dbraw/zinc/95/43/85/351954385.db2.gz YMHJIJLGGOWUDY-AVGNSLFASA-N 0 3 285.365 0.143 40 0 CCABHN CCc1ccc([C@@H]2[C@H](S(C)(=O)=O)C2(CN)CN)cc1 ZINC000218367959 351957316 /nfs/dbraw/zinc/95/73/16/351957316.db2.gz ADRHKYLAWQYATO-OLZOCXBDSA-N 0 3 282.409 0.663 40 0 CCABHN CCc1ccc([C@H]2[C@H](S(=O)(=O)CC)[C@@]2(N)CN)cc1 ZINC000218581841 351959660 /nfs/dbraw/zinc/95/96/60/351959660.db2.gz HBZQZJJTIIEXSH-MELADBBJSA-N 0 3 282.409 0.806 40 0 CCABHN CCS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@@]1(N)CN ZINC000218614416 351959701 /nfs/dbraw/zinc/95/97/01/351959701.db2.gz YWTDIBYTBKXINR-TUAOUCFPSA-N 0 3 272.345 0.382 40 0 CCABHN O=C(NC[C@@H]1CC[C@@H]2NCCO[C@@H]12)c1ccco1 ZINC000247463127 352415937 /nfs/dbraw/zinc/41/59/37/352415937.db2.gz BQSNSVHNVGFPOD-NHCYSSNCSA-N 0 3 250.298 0.776 40 0 CCABHN O=C(CO[C@H]1CCOC2(CNC2)C1)N1CCCC1 ZINC000247752813 352425374 /nfs/dbraw/zinc/42/53/74/352425374.db2.gz XKITVKHIKRKWNB-NSHDSACASA-N 0 3 254.330 0.146 40 0 CCABHN CN(C)C[C@]1(O)CN(C(=O)CCc2ccccc2)C[C@H]1O ZINC000585291980 359263491 /nfs/dbraw/zinc/26/34/91/359263491.db2.gz WJFGMJIZZWADFM-ZBFHGGJFSA-N 0 3 292.379 0.115 40 0 CCABHN CNC(=O)[C@@]1(C)CN(C(=O)C2(C)CCN(C)CC2)CCO1 ZINC000257200074 190010496 /nfs/dbraw/zinc/01/04/96/190010496.db2.gz ABWYIHHPOVILOS-OAHLLOKOSA-N 0 3 297.399 0.082 40 0 CCABHN CCn1nc(C(=O)N2CC[C@](O)(CN(C)C)C2)cc1C ZINC000257217318 190013900 /nfs/dbraw/zinc/01/39/00/190013900.db2.gz CYLSNMBXAYYPDE-AWEZNQCLSA-N 0 3 280.372 0.350 40 0 CCABHN Cc1cccc(CN2CCN(C)C[C@H](C(=O)N(C)C)C2)n1 ZINC000257225293 190015602 /nfs/dbraw/zinc/01/56/02/190015602.db2.gz FFQQNFGSHVKANT-AWEZNQCLSA-N 0 3 290.411 0.842 40 0 CCABHN Cc1nc(C)c(CC(=O)N2CC[C@@](O)(CN(C)C)C2)s1 ZINC000257248474 190020303 /nfs/dbraw/zinc/02/03/03/190020303.db2.gz JDUUAPQDSCVXQH-CQSZACIVSA-N 0 3 297.424 0.827 40 0 CCABHN Cc1ccc(C(=O)N2C[C@@H](O)[C@H](N3CCCC3)C2)cn1 ZINC000257271734 190023612 /nfs/dbraw/zinc/02/36/12/190023612.db2.gz MZPGABZURNLVPT-ZIAGYGMSSA-N 0 3 275.352 0.671 40 0 CCABHN CN1CCNC[C@@H]1C(=O)NCCOc1cccc(F)c1 ZINC000257287332 190027316 /nfs/dbraw/zinc/02/73/16/190027316.db2.gz PPMXRGZGXAACAS-CYBMUJFWSA-N 0 3 281.331 0.224 40 0 CCABHN C[C@]1(O)CCN(CCC(N)=O)C[C@@H]1Oc1ccccc1 ZINC000257289557 190027576 /nfs/dbraw/zinc/02/75/76/190027576.db2.gz PZEDVQSFYCUCCT-ZFWWWQNUSA-N 0 3 278.352 0.766 40 0 CCABHN CNC(=O)[C@H]1CN(C)CCN(Cc2ccc(OC)cc2)C1 ZINC000257312229 190031753 /nfs/dbraw/zinc/03/17/53/190031753.db2.gz UMYBKRXXPAYUIB-AWEZNQCLSA-N 0 3 291.395 0.805 40 0 CCABHN Cc1ccccc1CC(=O)N1CCN(C)C[C@H](C(N)=O)C1 ZINC000257299519 190029816 /nfs/dbraw/zinc/02/98/16/190029816.db2.gz RQKJDLUNGHXOGA-AWEZNQCLSA-N 0 3 289.379 0.413 40 0 CCABHN CN(C)C[C@@]1(O)CCN(C(=O)COc2cccc(F)c2)C1 ZINC000257303640 190030265 /nfs/dbraw/zinc/03/02/65/190030265.db2.gz SIAQKZVQKXVWIU-HNNXBMFYSA-N 0 3 296.342 0.730 40 0 CCABHN CNCC(=O)N1CCC[C@H]1c1cc(NC)nc(C)n1 ZINC000257337036 190036330 /nfs/dbraw/zinc/03/63/30/190036330.db2.gz YRCJJWPTTNLCKA-NSHDSACASA-N 0 3 263.345 0.710 40 0 CCABHN CN(C(=O)CN)[C@@H]1CCN(C(=O)OCc2ccccc2)C1 ZINC000079392838 388995505 /nfs/dbraw/zinc/99/55/05/388995505.db2.gz XUKUCSAVUKJQCJ-CYBMUJFWSA-N 0 3 291.351 0.815 40 0 CCABHN O=C1[C@H]2CN(Cc3cccnc3)C[C@H]2CN1c1cncnc1 ZINC000096245200 389055950 /nfs/dbraw/zinc/05/59/50/389055950.db2.gz HWBAYVKERKPGGM-ZFWWWQNUSA-N 0 3 295.346 0.966 40 0 CCABHN CN1CC2(C1)CN(Cc1ccccc1)C[C@@H]1C[C@@H](O)CN12 ZINC000514288870 390465959 /nfs/dbraw/zinc/46/59/59/390465959.db2.gz GFRRBKLSYVECPJ-JKSUJKDBSA-N 0 3 287.407 0.622 40 0 biogenic,in-vitro CCABHN Cc1cc(C(=O)NCCN(C)C)ccc1NS(C)(=O)=O ZINC000010111672 170397765 /nfs/dbraw/zinc/39/77/65/170397765.db2.gz YFRLKZCFHRRNMA-UHFFFAOYSA-N 0 3 299.396 0.658 40 0 CCABHN CN(C)[C@@H]1CO[C@H](CNC(=O)Nc2ccccc2)[C@H]1O ZINC000077265075 177246503 /nfs/dbraw/zinc/24/65/03/177246503.db2.gz YCTFALHWTDITDP-UPJWGTAASA-N 0 3 279.340 0.498 40 0 biogenic,in-vitro CCABHN CCS(=O)(=O)[C@H]1[C@@H](c2ccccc2)C1(CN)CN ZINC000218023670 276506659 /nfs/dbraw/zinc/50/66/59/276506659.db2.gz KHBDGLZRRXTTKR-NEPJUHHUSA-N 0 3 268.382 0.491 40 0 CCABHN CCc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@@]2(N)CN)cc1 ZINC000218540173 276690977 /nfs/dbraw/zinc/69/09/77/276690977.db2.gz URMSPROJNFYYJP-FRRDWIJNSA-N 0 3 268.382 0.416 40 0 CCABHN CN(C)C[C@]1(O)CCN(C(=O)c2cscn2)C1 ZINC000257234715 276809636 /nfs/dbraw/zinc/80/96/36/276809636.db2.gz GUVOHKUQCSJGEM-LLVKDONJSA-N 0 3 255.343 0.282 40 0 CCABHN CCc1ccc([C@H]2[C@@H](S(C)(=O)=O)C2(CN)CN)cc1 ZINC000218368186 281432346 /nfs/dbraw/zinc/43/23/46/281432346.db2.gz ADRHKYLAWQYATO-QWHCGFSZSA-N 0 3 282.409 0.663 40 0 CCABHN CN(C(=O)OC(C)(C)C)C1CCN(C(=O)CN)CC1 ZINC000079409057 288872177 /nfs/dbraw/zinc/87/21/77/288872177.db2.gz RUVJMGAMPGMSSW-UHFFFAOYSA-N 0 3 271.361 0.803 40 0 CCABHN O=C1C[C@@H](NCCc2c[nH]cn2)C(=O)N1c1ccccc1 ZINC000105331261 230393729 /nfs/dbraw/zinc/39/37/29/230393729.db2.gz SVTSOEYXMAJPLO-CYBMUJFWSA-N 0 3 284.319 0.874 40 0 CCABHN COCC(=O)N1CC[C@@H](N(C)C)[C@@H]1Cc1cnn(C)c1 ZINC000096061721 185083444 /nfs/dbraw/zinc/08/34/44/185083444.db2.gz JBZZRWVBDPTMDL-OLZOCXBDSA-N 0 3 280.372 0.140 40 0 CCABHN CNC(=O)[C@@H]1COC[C@H]2CN(Cc3ccncc3)C[C@H]21 ZINC000096064469 185084305 /nfs/dbraw/zinc/08/43/05/185084305.db2.gz JSLNRKRQOZUQQS-MGPQQGTHSA-N 0 3 275.352 0.522 40 0 CCABHN CN(C)C(=O)[C@H]1CCCCN1[C@H](CN)C(F)(F)F ZINC000110768511 349763362 /nfs/dbraw/zinc/76/33/62/349763362.db2.gz RZDGNRCXYYIABA-RKDXNWHRSA-N 0 3 267.295 0.819 40 0 CCABHN CN(C)[C@@H]1COC2(C1)CCN(S(=O)(=O)C1CC1)CC2 ZINC000096047935 282227639 /nfs/dbraw/zinc/22/76/39/282227639.db2.gz SIUVWJISYIXJFZ-NSHDSACASA-N 0 3 288.413 0.664 40 0 CCABHN CC(C)C[C@H](N)C(=O)N[C@@H](C(N)=O)c1ccc(O)cc1 ZINC000001570250 347957129 /nfs/dbraw/zinc/95/71/29/347957129.db2.gz NHLUNNSOUVMTQB-NWDGAFQWSA-N 0 3 279.340 0.408 40 0 CCABHN CCN1CCC[C@H]1CNC(=O)C(=O)NC1CCCC1 ZINC000339544991 215238291 /nfs/dbraw/zinc/23/82/91/215238291.db2.gz GDXYIWDGWIGEEF-LBPRGKRZSA-N 0 3 267.373 0.646 40 0 CCABHN COC(=O)[C@@H]1C=C[C@H](CNC(=O)OC(C)(C)C)NC1 ZINC000169795008 350840905 /nfs/dbraw/zinc/84/09/05/350840905.db2.gz JLPAQVOQUNYSHG-NXEZZACHSA-N 0 3 270.329 0.828 40 0 CCABHN CS(=O)(=O)[C@H]1[C@H](c2cccc(F)c2)C1(CN)CN ZINC000218397735 351958514 /nfs/dbraw/zinc/95/85/14/351958514.db2.gz SLCOTDBYPMEJOA-QWRGUYRKSA-N 0 3 272.345 0.240 40 0 CCABHN CCS(=O)(=O)[C@H]1[C@@H](c2ccc(C)cc2)[C@@]1(N)CN ZINC000218507985 351959020 /nfs/dbraw/zinc/95/90/20/351959020.db2.gz VUQCUJWKPOMWSJ-AGIUHOORSA-N 0 3 268.382 0.552 40 0 CCABHN CCS(=O)(=O)[C@H]1[C@@H](c2cccc(F)c2)[C@@]1(N)CN ZINC000218618090 351960143 /nfs/dbraw/zinc/96/01/43/351960143.db2.gz BHCRJYAUOWTJIT-WOPDTQHZSA-N 0 3 272.345 0.382 40 0 CCABHN CCS(=O)(=O)[C@H]1[C@H](c2ccc(F)cc2)[C@@]1(N)CN ZINC000218614486 351960152 /nfs/dbraw/zinc/96/01/52/351960152.db2.gz YWTDIBYTBKXINR-SRVKXCTJSA-N 0 3 272.345 0.382 40 0 CCABHN NC[C@H]1CCN(c2ccc(F)cc2F)S1(=O)=O ZINC000222544085 351983306 /nfs/dbraw/zinc/98/33/06/351983306.db2.gz IOCGSMXKHNFVPC-MRVPVSSYSA-N 0 3 262.281 0.832 40 0 CCABHN CC(C)n1cc(CN2CC3(C2)C[C@H](CO)CN3C)cn1 ZINC000585093905 359246661 /nfs/dbraw/zinc/24/66/61/359246661.db2.gz ONMBEPONQGTXDZ-ZDUSSCGKSA-N 0 3 278.400 0.962 40 0 CCABHN CC(C)C(=O)N1Cc2ccnn2[C@H](CN(C)C)C1 ZINC000585095155 359248517 /nfs/dbraw/zinc/24/85/17/359248517.db2.gz GKVJPKSNDZEZNG-GFCCVEGCSA-N 0 3 250.346 0.984 40 0 CCABHN Cc1ccc(CN2CCC[C@]2(CO)CC(N)=O)cn1 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CCABHN COCCN1CCc2ncnc(-c3cnn(C)c3)c2CC1 ZINC000096255218 389057011 /nfs/dbraw/zinc/05/70/11/389057011.db2.gz WFVXNTCXHRIVAJ-UHFFFAOYSA-N 0 3 287.367 0.924 40 0 CCABHN CCN(CC)C[C@@H]1OC[C@H](NCc2ccccn2)[C@H]1O ZINC000514288376 390466831 /nfs/dbraw/zinc/46/68/31/390466831.db2.gz BRAWAUPXXPJRJH-SOUVJXGZSA-N 0 3 279.384 0.641 40 0 biogenic,in-vitro CCABHN COC[C@]1(CN)[C@@H](c2ccccc2)[C@@H]1S(C)(=O)=O ZINC000218013342 285483722 /nfs/dbraw/zinc/48/37/22/285483722.db2.gz DWMANUWJDSFGGD-RWMBFGLXSA-N 0 3 269.366 0.789 40 0 CCABHN CC(C)(C)OC(=O)N[C@@H]1CCCC[C@@H]1NC(=O)CN ZINC000083318335 260189342 /nfs/dbraw/zinc/18/93/42/260189342.db2.gz JMOMHGOKJCMSLB-VHSXEESVSA-N 0 3 271.361 0.897 40 0 CCABHN CN(C)CCNC(=O)C(=O)NCCc1ccccc1 ZINC000008091153 261387347 /nfs/dbraw/zinc/38/73/47/261387347.db2.gz CFWHTRFNSQCZPM-UHFFFAOYSA-N 0 3 263.341 0.023 40 0 CCABHN CCN(CCO)C[C@@H]1O[C@@H](OC)[C@H]2OC(C)(C)O[C@H]12 ZINC000004783601 276349238 /nfs/dbraw/zinc/34/92/38/276349238.db2.gz CHYZIWOSQAFWNE-WHOHXGKFSA-N 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/nfs/dbraw/zinc/42/47/35/352424735.db2.gz QFITZNMPAFXVLR-CYBMUJFWSA-N 0 3 263.341 0.599 40 0 CCABHN CN1C[C@H]2C[C@@H](C(=O)NCc3cccnc3)[C@@H](C1)O2 ZINC000248093080 352431264 /nfs/dbraw/zinc/43/12/64/352431264.db2.gz WKTWLRUYOCHUOD-JHJVBQTASA-N 0 3 261.325 0.417 40 0 CCABHN CN1CCO[C@@](C)(C(=O)N2CCN(C3CCCC3)CC2)C1 ZINC000072378281 283016627 /nfs/dbraw/zinc/01/66/27/283016627.db2.gz LXFAUEHJXRZFFJ-MRXNPFEDSA-N 0 3 295.427 0.794 40 0 CCABHN COC[C@]1(CC(=O)N(C)C)CCCN1Cc1cncn1C ZINC000585276836 359258240 /nfs/dbraw/zinc/25/82/40/359258240.db2.gz RJEKDOFKQLUKIR-OAHLLOKOSA-N 0 3 294.399 0.879 40 0 CCABHN CO[C@@]1(COc2ccccc2)COCCN(C(=O)CN)C1 ZINC000585269073 359255321 /nfs/dbraw/zinc/25/53/21/359255321.db2.gz JOGMIDGBKQLEEU-OAHLLOKOSA-N 0 3 294.351 0.268 40 0 CCABHN O[C@@H]1COC[C@@H](CNCc2cc3ccccc3[nH]2)[C@@H]1O ZINC000585286061 359260499 /nfs/dbraw/zinc/26/04/99/359260499.db2.gz IKFHKBNUTVHEML-DFBGVHRSSA-N 0 3 276.336 0.626 40 0 CCABHN COc1ccc(C(=O)N2CC[C@](O)(CN(C)C)C2)cc1F ZINC000257208897 190012476 /nfs/dbraw/zinc/01/24/76/190012476.db2.gz BNZWIPDQURPTGU-HNNXBMFYSA-N 0 3 296.342 0.973 40 0 CCABHN CN(C)[C@@H]1CN(C(=O)c2cc(F)cc(F)c2)C[C@H]1O ZINC000257229572 190016363 /nfs/dbraw/zinc/01/63/63/190016363.db2.gz FYPJRXNMWCIWBS-VXGBXAGGSA-N 0 3 270.279 0.712 40 0 CCABHN Cc1cccc(CN2CCN(C)C[C@H](C(N)=O)C2)n1 ZINC000257310503 190032105 /nfs/dbraw/zinc/03/21/05/190032105.db2.gz UFHRPRYVWOHSFP-LBPRGKRZSA-N 0 3 262.357 0.239 40 0 CCABHN C[C@@]1(O)CCN(C(=O)CN)C[C@H]1Oc1cccc(F)c1 ZINC000257340257 190036751 /nfs/dbraw/zinc/03/67/51/190036751.db2.gz ZFFOWUIKYRCOLG-TZMCWYRMSA-N 0 3 282.315 0.515 40 0 CCABHN CCN(C[C@@H]1CCCN1C(=O)[C@@H](N)C(C)C)C(C)=O ZINC000079417937 285022339 /nfs/dbraw/zinc/02/23/39/285022339.db2.gz CSVXHELEHIFMKV-STQMWFEESA-N 0 3 269.389 0.829 40 0 CCABHN C[C@@H](NC(=O)COc1ccccc1)C(=O)NCCN(C)C ZINC000047653731 388881396 /nfs/dbraw/zinc/88/13/96/388881396.db2.gz UIXQTRFMIAXZEG-GFCCVEGCSA-N 0 3 293.367 0.248 40 0 CCABHN O=CN1CCC[C@H]1c1cccnc1N1CCNCC1 ZINC000072216329 388960893 /nfs/dbraw/zinc/96/08/93/388960893.db2.gz UZRNJBIRWYBYDR-ZDUSSCGKSA-N 0 3 260.341 0.785 40 0 CCABHN NCC(=O)N(C[C@H]1COc2ccccc2O1)C1CC1 ZINC000079421463 388996727 /nfs/dbraw/zinc/99/67/27/388996727.db2.gz QEKMLNOFSLUDAY-NSHDSACASA-N 0 3 262.309 0.776 40 0 CCABHN N[C@H]1CCN(c2nccn(-c3ccccc3F)c2=O)C1 ZINC000096530579 389065324 /nfs/dbraw/zinc/06/53/24/389065324.db2.gz UFFNIGNNKBHJGF-JTQLQIEISA-N 0 3 274.299 0.909 40 0 CCABHN CCOC(=O)C1(CN)CN(C(=O)OC(C)(C)C)C1 ZINC000260794334 389270505 /nfs/dbraw/zinc/27/05/05/389270505.db2.gz ZYUVOTAQQUOEDT-UHFFFAOYSA-N 0 3 258.318 0.745 40 0 CCABHN CCCCN(C)C[C@@H]1OC[C@H](NC(=O)NC(C)C)[C@H]1O ZINC000514289610 390466440 /nfs/dbraw/zinc/46/64/40/390466440.db2.gz WPABHYQANRENHW-RWMBFGLXSA-N 0 3 287.404 0.554 40 0 biogenic,in-vitro CCABHN CCCNC(=O)N[C@H]1CO[C@@H](CN2CCC(C)CC2)[C@@H]1O ZINC000514289310 390466813 /nfs/dbraw/zinc/46/68/13/390466813.db2.gz PSRFYCAYKFUZOE-MELADBBJSA-N 0 3 299.415 0.556 40 0 biogenic,in-vitro CCABHN C[C@@H]1CCCC[C@H]1NC(=O)C(=O)NCCN(C)C ZINC000170387645 533608768 /nfs/dbraw/zinc/60/87/68/533608768.db2.gz UWDCWEATAUTYKN-GHMZBOCLSA-N 0 3 255.362 0.359 40 0 CCABHN C[C@H](N)C(=O)N1CCC[C@H]1CNC(=O)OC(C)(C)C ZINC000079409457 298945402 /nfs/dbraw/zinc/94/54/02/298945402.db2.gz GHBGBXLKTXKEGT-UWVGGRQHSA-N 0 3 271.361 0.849 40 0 CCABHN Cc1cc2ncc(CN(C)C)c([C@H]3CNCCO3)n2n1 ZINC000072354550 176375299 /nfs/dbraw/zinc/37/52/99/176375299.db2.gz HSZHNTMSIGRIEC-GFCCVEGCSA-N 0 3 275.356 0.760 40 0 CCABHN CCS(=O)(=O)[C@H]1[C@@H](c2ccc(C)cc2)C1(CN)CN ZINC000218350820 276506695 /nfs/dbraw/zinc/50/66/95/276506695.db2.gz XJEZLLKCMOVLHY-OLZOCXBDSA-N 0 3 282.409 0.799 40 0 CCABHN CCc1ccc([C@@H]2[C@H](S(=O)(=O)CC)[C@@]2(N)CN)cc1 ZINC000218581798 276671666 /nfs/dbraw/zinc/67/16/66/276671666.db2.gz HBZQZJJTIIEXSH-HZSPNIEDSA-N 0 3 282.409 0.806 40 0 CCABHN CN(C)CCn1ccc2c(nnc3ccnn32)c1=O ZINC000040388020 276794441 /nfs/dbraw/zinc/79/44/41/276794441.db2.gz TXCZPTSQLRALLS-UHFFFAOYSA-N 0 3 258.285 0.001 40 0 CCABHN CN(C)CCOC[C@@H]1CN(CC2CC2)Cc2nnn(C)c21 ZINC000096060685 185083065 /nfs/dbraw/zinc/08/30/65/185083065.db2.gz LFONPLYJPIKYQX-ZDUSSCGKSA-N 0 3 293.415 0.703 40 0 CCABHN CN(C)C[C@@H]1CC2(CN(C(=O)c3ccno3)C2)CO1 ZINC000096078066 282118296 /nfs/dbraw/zinc/11/82/96/282118296.db2.gz PXOKQYHLNCDGQG-JTQLQIEISA-N 0 3 265.313 0.467 40 0 CCABHN O=C(COC[C@@H]1CNCc2nccn2C1)N1CCCC1 ZINC000096059132 349617034 /nfs/dbraw/zinc/61/70/34/349617034.db2.gz HWVBFWFOAQKYGY-GFCCVEGCSA-N 0 3 278.356 0.242 40 0 CCABHN O=c1c(N2CCNCC2)nccn1Cc1ccccc1 ZINC000096530495 349620196 /nfs/dbraw/zinc/62/01/96/349620196.db2.gz AXKAPOKODUYPQO-UHFFFAOYSA-N 0 3 270.336 0.701 40 0 CCABHN CCCCNC(=O)C(=O)NC[C@@H]1CCCN1CC ZINC000006648003 348005248 /nfs/dbraw/zinc/00/52/48/348005248.db2.gz LLUYRGUZERHELZ-NSHDSACASA-N 0 3 255.362 0.503 40 0 CCABHN CN(C)CCNC(=O)c1ccccc1N(C)S(C)(=O)=O ZINC000010111615 348014712 /nfs/dbraw/zinc/01/47/12/348014712.db2.gz IXIDJAQPQWBLAJ-UHFFFAOYSA-N 0 3 299.396 0.374 40 0 CCABHN COc1ccc(NC(=O)CNCCN2CCOCC2)cc1 ZINC000020053605 348076172 /nfs/dbraw/zinc/07/61/72/348076172.db2.gz WVVWEXRGPUTUTE-UHFFFAOYSA-N 0 3 293.367 0.556 40 0 CCABHN O[C@H]1C[C@H]2CCN3Cc4cc5c(cc4[C@@H]([C@H]23)[C@@H]1O)OCO5 ZINC000086021266 349338107 /nfs/dbraw/zinc/33/81/07/349338107.db2.gz VJILFEGOWCJNIK-FJFKOQMASA-N 0 3 289.331 0.829 40 0 biogenic CCABHN O=C(N[C@@H]1CNCC[C@H]1O)OCc1ccccc1 ZINC000107259780 186164786 /nfs/dbraw/zinc/16/47/86/186164786.db2.gz BVGWHCKPKOUPKY-VXGBXAGGSA-N 0 3 250.298 0.636 40 0 CCABHN CS(=O)(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(N)CN ZINC000218513366 351958876 /nfs/dbraw/zinc/95/88/76/351958876.db2.gz NMRBBKOHHVRJPC-VWYCJHECSA-N 0 3 274.773 0.507 40 0 CCABHN CCS(=O)(=O)[C@H]1[C@H](c2cccc(Cl)c2)[C@@]1(N)CN ZINC000218553482 351959862 /nfs/dbraw/zinc/95/98/62/351959862.db2.gz GPUAUKVOCDONPK-SRVKXCTJSA-N 0 3 288.800 0.897 40 0 CCABHN COc1ccc(C)cc1N1CC[C@@H](CN)S1(=O)=O ZINC000222544670 351983157 /nfs/dbraw/zinc/98/31/57/351983157.db2.gz YGLZWDZSJHKSSO-JTQLQIEISA-N 0 3 270.354 0.871 40 0 CCABHN NC(=O)C[C@]1(COc2ccc(F)cc2)CNCCO1 ZINC000585272042 359256375 /nfs/dbraw/zinc/25/63/75/359256375.db2.gz IQMYTIJBMSORPQ-CYBMUJFWSA-N 0 3 268.288 0.439 40 0 CCABHN NC(=O)CCN1CC[C@H](Cc2ccccc2F)[C@H](O)C1 ZINC000585276450 359258123 /nfs/dbraw/zinc/25/81/23/359258123.db2.gz AFBVBFCAMBRYJG-TZMCWYRMSA-N 0 3 280.343 0.926 40 0 CCABHN CC(=O)N1CCN(CC2(O)CCCCCC2)C[C@H](CO)C1 ZINC000585284689 359260486 /nfs/dbraw/zinc/26/04/86/359260486.db2.gz VGVLCLAPEQWIBU-HNNXBMFYSA-N 0 3 298.427 0.844 40 0 CCABHN CN(C)C/C=C/C(=O)N1CC[C@@H]2[C@@H](C1)CCCC(=O)N2C ZINC000585288978 359262163 /nfs/dbraw/zinc/26/21/63/359262163.db2.gz CERTYZUOLOJIGJ-QLNSKBQOSA-N 0 3 293.411 0.964 40 0 CCABHN Cc1cccc(CN2[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2C(C)C)n1 ZINC000585294739 359263580 /nfs/dbraw/zinc/26/35/80/359263580.db2.gz IRMDTJYANJUFTN-BARDWOONSA-N 0 3 280.368 0.313 40 0 CCABHN CC(C)Cn1cc(CNCCN2CCOCC2)cn1 ZINC000256054360 190005241 /nfs/dbraw/zinc/00/52/41/190005241.db2.gz 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388960061 /nfs/dbraw/zinc/96/00/61/388960061.db2.gz DEXXSYVEWAYIGZ-GFCCVEGCSA-N 0 3 291.307 0.334 40 0 CCABHN CC(C)(C)OC(=O)N(C1CC1)[C@H]1CCN(C(=O)CN)C1 ZINC000079409345 388996361 /nfs/dbraw/zinc/99/63/61/388996361.db2.gz XDSBMRSBRRFXDF-NSHDSACASA-N 0 3 283.372 0.946 40 0 CCABHN C[C@H](N)C(=O)NCc1ccnc(Br)c1 ZINC000079421625 388997157 /nfs/dbraw/zinc/99/71/57/388997157.db2.gz NQQBZNAMHVAJCA-LURJTMIESA-N 0 3 258.119 0.808 40 0 CCABHN CCS(=O)(=O)NC[C@@H]1CCC[C@]2(CCN(C)C2)O1 ZINC000096207375 389052668 /nfs/dbraw/zinc/05/26/68/389052668.db2.gz MWOPEVRILLJJRJ-NWDGAFQWSA-N 0 3 276.402 0.569 40 0 CCABHN O=C(NC1CCCC1)C1=NO[C@]2(C1)CCCNC2 ZINC000096268879 389058373 /nfs/dbraw/zinc/05/83/73/389058373.db2.gz ICJRHFWOZPZBLA-ZDUSSCGKSA-N 0 3 251.330 0.944 40 0 CCABHN CC(=O)N(C)[C@H]1CC[C@H](NC(=O)[C@@H](N)C(C)C)CC1 ZINC000100177673 389070891 /nfs/dbraw/zinc/07/08/91/389070891.db2.gz OBIQGWBEVSUZAO-XQQFMLRXSA-N 0 3 269.389 0.875 40 0 CCABHN COc1cccc([C@@H](N)c2nnc(Cn3cncn3)[nH]2)c1 ZINC000095533547 389042728 /nfs/dbraw/zinc/04/27/28/389042728.db2.gz VOZAOVURDMGOKT-GFCCVEGCSA-N 0 3 285.311 0.501 40 0 CCABHN COC[C@]1(CN)[C@@H](c2ccc(F)cc2)[C@@H]1S(C)(=O)=O ZINC000218492103 389136284 /nfs/dbraw/zinc/13/62/84/389136284.db2.gz XGVRTCXARCJYJY-RWMBFGLXSA-N 0 3 287.356 0.928 40 0 CCABHN COc1ccc([C@@H]2[NH2+][C@H](C(=O)[O-])C[C@@H]3N=CN[C@@H]32)cc1 ZINC000222245351 389141260 /nfs/dbraw/zinc/14/12/60/389141260.db2.gz DDBKZVFOZINLEB-CYDGBPFRSA-N 0 3 275.308 0.552 40 0 CCABHN COC[C@@]1(CN)[C@H](S(C)(=O)=O)[C@H]1c1ccc(F)cc1 ZINC000242718231 389202691 /nfs/dbraw/zinc/20/26/91/389202691.db2.gz XGVRTCXARCJYJY-JHJVBQTASA-N 0 3 287.356 0.928 40 0 CCABHN CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@]1(N)CN ZINC000252514109 389264771 /nfs/dbraw/zinc/26/47/71/389264771.db2.gz BHCRJYAUOWTJIT-IJLUTSLNSA-N 0 3 272.345 0.382 40 0 CCABHN CN(C)CCN1C(=O)[C@@]2(C)[C@@H]3CC[C@@H](O3)[C@@]2(C)C1=O ZINC000004744443 170010356 /nfs/dbraw/zinc/01/03/56/170010356.db2.gz VCTWBJRNMQSDPF-DHPDLVEQSA-N 0 3 266.341 0.491 40 0 CCABHN CNC(=O)CCc1cccc([C@@H]2CCCN(CCO)C2)n1 ZINC000072360441 176376718 /nfs/dbraw/zinc/37/67/18/176376718.db2.gz VNYNKTBNDIGRJV-CYBMUJFWSA-N 0 3 291.395 0.932 40 0 CCABHN Cc1nc(Nc2ccccn2)cc(C2CN(C(=O)CN)C2)n1 ZINC000072382997 176388021 /nfs/dbraw/zinc/38/80/21/176388021.db2.gz GRRNXBODHYPGHR-UHFFFAOYSA-N 0 3 298.350 0.808 40 0 CCABHN CN(C)[C@@H]1CO[C@H](CNC(=O)c2ccccc2)[C@H]1O ZINC000077264271 177246748 /nfs/dbraw/zinc/24/67/48/177246748.db2.gz TUUQMOMKXFMWMB-UPJWGTAASA-N 0 3 264.325 0.106 40 0 biogenic,in-vitro CCABHN CC(=O)N(C1CC1)[C@@H]1CCCC[C@@H]1NC(=O)[C@H](C)N ZINC000079417819 177485695 /nfs/dbraw/zinc/48/56/95/177485695.db2.gz CNTCBUPSOKVNGM-TVYUQYBPSA-N 0 3 267.373 0.772 40 0 CCABHN CC(C)(C)OC(=O)NC1CCC(NC(=O)CN)CC1 ZINC000083318333 260189431 /nfs/dbraw/zinc/18/94/31/260189431.db2.gz OJSHJRFALFBYCL-UHFFFAOYSA-N 0 3 271.361 0.897 40 0 CCABHN OCCOCCNCc1cnc(N2CCCC2)nc1 ZINC000062717816 333176139 /nfs/dbraw/zinc/17/61/39/333176139.db2.gz AJUMJEHWEKKSMW-UHFFFAOYSA-N 0 3 266.345 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ZINC000242464120 389201824 /nfs/dbraw/zinc/20/18/24/389201824.db2.gz DWMANUWJDSFGGD-JHJVBQTASA-N 0 3 269.366 0.789 40 0 CCABHN Cc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@]2(CN)CO)cc1 ZINC000242498649 389202135 /nfs/dbraw/zinc/20/21/35/389202135.db2.gz HLHKOTFPHDAFGE-JHJVBQTASA-N 0 3 269.366 0.443 40 0 CCABHN COC[C@@]1(CN)[C@H](S(C)(=O)=O)[C@H]1c1cccc(F)c1 ZINC000242687951 389202683 /nfs/dbraw/zinc/20/26/83/389202683.db2.gz VAVRQHQMYBAXIR-JHJVBQTASA-N 0 3 287.356 0.928 40 0 CCABHN CS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@]1(CN)CO ZINC000252515619 389265476 /nfs/dbraw/zinc/26/54/76/389265476.db2.gz MFPVUQGGZJWBJX-TUAOUCFPSA-N 0 3 273.329 0.274 40 0 CCABHN CCN(CC)C[C@@H]1OC[C@@H](NC(=O)c2ccccc2)[C@H]1O ZINC000514289635 390466747 /nfs/dbraw/zinc/46/67/47/390466747.db2.gz XNYUIUJETTYXAN-QLFBSQMISA-N 0 3 292.379 0.887 40 0 biogenic,in-vitro CCABHN CS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@@]1(CN)CO ZINC000218011709 286628930 /nfs/dbraw/zinc/62/89/30/286628930.db2.gz RYNLJPSRUVPVEG-IJLUTSLNSA-N 0 3 255.339 0.134 40 0 CCABHN CC(C)N[C@@H]1CO[C@H](CNC(=O)CC(C)(C)C)[C@H]1O ZINC000077263847 177246196 /nfs/dbraw/zinc/24/61/96/177246196.db2.gz CIVKYBSURVMFQY-WZRBSPASSA-N 0 3 272.389 0.665 40 0 biogenic,in-vitro CCABHN CC(C)N[C@@H]1CO[C@H](CNC(=O)c2ccc(F)cc2)[C@H]1O ZINC000077264377 177246266 /nfs/dbraw/zinc/24/62/66/177246266.db2.gz LXTWOLHUGOUUIF-MCIONIFRSA-N 0 3 296.342 0.682 40 0 biogenic,in-vitro CCABHN CCN(C(C)=O)[C@@H]1CCN(C(=O)[C@@H](N)C(C)C)C1 ZINC000079417930 177485699 /nfs/dbraw/zinc/48/56/99/177485699.db2.gz UWKMDBAWZMAOSO-NEPJUHHUSA-N 0 3 255.362 0.439 40 0 CCABHN CC1(C)OC[C@H]([C@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]2N)O1 ZINC000057678746 276157147 /nfs/dbraw/zinc/15/71/47/276157147.db2.gz SHQAHGPRANRAGI-ZOZBQHSOSA-N 0 3 259.302 0.342 40 0 in-vitro CCABHN CC(C)(C)OC(=O)N1CCC[C@H]1CNC(=O)CN ZINC000079390789 277187134 /nfs/dbraw/zinc/18/71/34/277187134.db2.gz CBHNCAZBYVUDGB-VIFPVBQESA-N 0 3 257.334 0.461 40 0 CCABHN CCN1CCOC[C@]2(CCCN(C(=O)COC)C2)C1 ZINC000096049613 279382557 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/nfs/dbraw/zinc/56/01/33/282560133.db2.gz FHYAWLYQJWHDBG-SNVBAGLBSA-N 0 3 274.324 0.447 40 0 CCABHN CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)N ZINC000002556520 347969059 /nfs/dbraw/zinc/96/90/59/347969059.db2.gz ZUFJBYWMRSKATA-CABZTGNLSA-N 0 3 280.324 0.330 40 0 CCABHN NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1 ZINC000004300571 347992489 /nfs/dbraw/zinc/99/24/89/347992489.db2.gz WIUNOYUKLDXCAU-UHFFFAOYSA-N 0 3 254.233 0.833 40 0 CCABHN CCCCNC(=O)C(=O)NC[C@H]1CCCN1CC ZINC000006648010 348005356 /nfs/dbraw/zinc/00/53/56/348005356.db2.gz LLUYRGUZERHELZ-LLVKDONJSA-N 0 3 255.362 0.503 40 0 CCABHN NCC(=O)N1CCC(O)(Cn2ccc3ncccc32)CC1 ZINC000019346453 348059800 /nfs/dbraw/zinc/05/98/00/348059800.db2.gz FPONMLUOALXFTH-UHFFFAOYSA-N 0 3 288.351 0.349 40 0 CCABHN COc1cccc(CNC[C@]2(CO)C[C@@H](O)[C@@H](O)C2)c1 ZINC000107430779 186174496 /nfs/dbraw/zinc/17/44/96/186174496.db2.gz SACKGZFEVFCTRT-FICVDOATSA-N 0 3 281.352 0.279 40 0 biogenic,in-vitro CCABHN COc1cccnc1NC(=S)NCCN(C)C ZINC000225404720 352003103 /nfs/dbraw/zinc/00/31/03/352003103.db2.gz GTHMIJCYCKUNCP-UHFFFAOYSA-N 0 3 254.359 0.938 40 0 CCABHN CC(C)n1cc(CN2CC3(C2)C[C@@H](CO)CN3C)cn1 ZINC000585093904 359246355 /nfs/dbraw/zinc/24/63/55/359246355.db2.gz ONMBEPONQGTXDZ-CYBMUJFWSA-N 0 3 278.400 0.962 40 0 CCABHN COCC(=O)N1Cc2ccnn2CC[C@@H]1CN(C)C ZINC000585098055 359247345 /nfs/dbraw/zinc/24/73/45/359247345.db2.gz SUBHYPDDIMXEDU-LLVKDONJSA-N 0 3 266.345 0.192 40 0 CCABHN CC(C)N1C[C@]2(CCCN(CC(=O)N(C)C)C2)C1=O ZINC000585099706 359249554 /nfs/dbraw/zinc/24/95/54/359249554.db2.gz YYSOYHLTVDJPJS-CQSZACIVSA-N 0 3 267.373 0.407 40 0 CCABHN CNCC(=O)N1CC[C@@H](O)[C@H](Cc2cccc(F)c2)C1 ZINC000585274295 359256678 /nfs/dbraw/zinc/25/66/78/359256678.db2.gz IHGIKKYJEJYFNT-TZMCWYRMSA-N 0 3 280.343 0.797 40 0 CCABHN NCC(=O)NC[C@H]1CC[C@@H](Oc2cccc(Cl)c2)[C@@H]1O ZINC000585284995 359260561 /nfs/dbraw/zinc/26/05/61/359260561.db2.gz LEYHSAGWMBAZSI-GAJTVXKRSA-N 0 3 298.770 0.933 40 0 CCABHN Cc1cnn(C)c1CNCCCN1CCOCC1 ZINC000256054509 190005546 /nfs/dbraw/zinc/00/55/46/190005546.db2.gz WPTVVMHWTIFCEJ-UHFFFAOYSA-N 0 3 252.362 0.540 40 0 CCABHN Cc1noc(C)c1CC(=O)N1CC[C@@](O)(CN(C)C)C1 ZINC000257209297 190012562 /nfs/dbraw/zinc/01/25/62/190012562.db2.gz BPUSYUWTYFRDSP-CQSZACIVSA-N 0 3 281.356 0.359 40 0 CCABHN C[C@]1(O)CN(CCO)CC[C@@H]1Oc1ccccc1 ZINC000257331160 190035751 /nfs/dbraw/zinc/03/57/51/190035751.db2.gz XRQQGZIJUPRSFV-KBPBESRZSA-N 0 3 251.326 0.883 40 0 CCABHN CCOC(=O)[C@H](CN)[C@@](C)(CC)N1CCOCC1 ZINC000072210443 388960124 /nfs/dbraw/zinc/96/01/24/388960124.db2.gz RDXLJGOSDRQMHO-WCQYABFASA-N 0 3 258.362 0.625 40 0 CCABHN NCC(=O)NC[C@@H]1CCCN1C(=O)OCc1ccccc1 ZINC000079392799 388995132 /nfs/dbraw/zinc/99/51/32/388995132.db2.gz AQXWAKLIFDKBSS-ZDUSSCGKSA-N 0 3 291.351 0.863 40 0 CCABHN NCC(=O)NC[C@H]1CCCN1C(=O)OCc1ccccc1 ZINC000079392795 388995445 /nfs/dbraw/zinc/99/54/45/388995445.db2.gz AQXWAKLIFDKBSS-CYBMUJFWSA-N 0 3 291.351 0.863 40 0 CCABHN COc1nccnc1CN(C(=O)[C@H](C)N)C(C)C ZINC000079435750 388997325 /nfs/dbraw/zinc/99/73/25/388997325.db2.gz DRAPMXJSPWETKG-VIFPVBQESA-N 0 3 252.318 0.569 40 0 CCABHN CN1CC[C@@]2(C1)CCC[C@@H](CNS(C)(=O)=O)O2 ZINC000096216936 389052898 /nfs/dbraw/zinc/05/28/98/389052898.db2.gz NLBPNKFGLOSQLE-WDEREUQCSA-N 0 3 262.375 0.179 40 0 CCABHN O=C1C[C@H]2[C@@H](CCN2Cc2ccsc2)N1CCO ZINC000096245864 389056543 /nfs/dbraw/zinc/05/65/43/389056543.db2.gz UYTOVBAKTMYHLU-NEPJUHHUSA-N 0 3 266.366 0.916 40 0 CCABHN Cc1nc2c(c(NC3CC3)n1)CCN(CCO)CC2 ZINC000096254942 389057435 /nfs/dbraw/zinc/05/74/35/389057435.db2.gz FEGNXWIIVFBBKJ-UHFFFAOYSA-N 0 3 262.357 0.752 40 0 CCABHN COc1ccc(CNC[C@H]2Cn3ccnc3CO2)cn1 ZINC000096296279 389058726 /nfs/dbraw/zinc/05/87/26/389058726.db2.gz GYLMWCREOACWDM-LBPRGKRZSA-N 0 3 274.324 0.975 40 0 biogenic,in-vitro CCABHN NC1(Cc2cc(C(=O)N3CCCCC3)on2)COC1 ZINC000096296166 389058952 /nfs/dbraw/zinc/05/89/52/389058952.db2.gz KYNIADXGLCOPRT-UHFFFAOYSA-N 0 3 265.313 0.571 40 0 biogenic,in-vitro CCABHN N[C@H]1CCN(c2nccn(Cc3cccc(F)c3)c2=O)C1 ZINC000096530607 389065337 /nfs/dbraw/zinc/06/53/37/389065337.db2.gz XURDNQMGJJEKBM-ZDUSSCGKSA-N 0 3 288.326 0.968 40 0 CCABHN Cc1ccc(S(=O)(=O)[C@@H]2C[C@@]2(CN)CO)cc1 ZINC000217988439 389135750 /nfs/dbraw/zinc/13/57/50/389135750.db2.gz DTABIPZCLINBAH-VXGBXAGGSA-N 0 3 255.339 0.478 40 0 CCABHN O=C(O[C@H]1C[C@H]2N[C@@H](C1)[C@@H]1O[C@@H]12)[C@@H](CO)c1ccccc1 ZINC000238775119 389200497 /nfs/dbraw/zinc/20/04/97/389200497.db2.gz MOYZEMOPQDTDHA-UJOWSUJOSA-N 0 3 289.331 0.576 40 0 CCABHN COC[C@]1(CN)[C@@H](c2ccc(F)cc2)[C@H]1S(C)(=O)=O ZINC000242718233 389202971 /nfs/dbraw/zinc/20/29/71/389202971.db2.gz XGVRTCXARCJYJY-YNEHKIRRSA-N 0 3 287.356 0.928 40 0 CCABHN CCCCN(C)C[C@@H]1OC[C@H](NC(=O)NCCC)[C@H]1O ZINC000514288512 390466029 /nfs/dbraw/zinc/46/60/29/390466029.db2.gz GVAXIRDXOKIDKQ-RWMBFGLXSA-N 0 3 287.404 0.556 40 0 biogenic,in-vitro CCABHN COCC(=O)N1CCN2[C@H](CN(CC(C)C)CC2(C)C)C1 ZINC000514288783 390466187 /nfs/dbraw/zinc/46/61/87/390466187.db2.gz DZEZWXGNOJLHPT-CQSZACIVSA-N 0 3 297.443 0.896 40 0 biogenic,in-vitro CCABHN CS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@@]1(N)CN ZINC000218510451 286629054 /nfs/dbraw/zinc/62/90/54/286629054.db2.gz CFJNUHLWRHXHON-AXFHLTTASA-N 0 3 274.773 0.507 40 0 CCABHN CCn1c(=O)c2ccccc2n(CCN(C)C)c1=O ZINC000005508773 170105603 /nfs/dbraw/zinc/10/56/03/170105603.db2.gz WKQIAONADYHRJO-UHFFFAOYSA-N 0 3 261.325 0.745 40 0 CCABHN CN(C)CCNC(=O)c1cccc(CN2CCOCC2)c1 ZINC000022513604 171389270 /nfs/dbraw/zinc/38/92/70/171389270.db2.gz ZSBUJJAPMYVXNJ-UHFFFAOYSA-N 0 3 291.395 0.810 40 0 CCABHN NC[C@@H]1CCN(Cc2ccccc2F)S1(=O)=O ZINC000222536746 544821567 /nfs/dbraw/zinc/82/15/67/544821567.db2.gz ZUQGJXLKXHSFFN-JTQLQIEISA-N 0 3 258.318 0.689 40 0 CCABHN CC(=O)N(C1CC1)[C@H]1CC[C@H](NC(=O)CN)CC1 ZINC000242750573 261271074 /nfs/dbraw/zinc/27/10/74/261271074.db2.gz ZTVNEOBASCHODV-XYPYZODXSA-N 0 3 253.346 0.383 40 0 CCABHN CSC1(SC2=NCCN2)SC2(NCCN2)S1 ZINC000022912970 278126418 /nfs/dbraw/zinc/12/64/18/278126418.db2.gz XCQBEENDHMMMRU-UHFFFAOYSA-N 0 3 294.496 0.937 40 0 in-vitro CCABHN CN(C)[C@H]1COC2(C1)CCN(S(=O)(=O)C1CC1)CC2 ZINC000096047934 289395546 /nfs/dbraw/zinc/39/55/46/289395546.db2.gz SIUVWJISYIXJFZ-LLVKDONJSA-N 0 3 288.413 0.664 40 0 CCABHN Cc1ccc(CNC(=O)C(=O)NCCN(C)C)cc1 ZINC000008372435 533974154 /nfs/dbraw/zinc/97/41/54/533974154.db2.gz JTTKGCRIFCLYON-UHFFFAOYSA-N 0 3 263.341 0.289 40 0 CCABHN C[C@H]1CCCC[C@@H]1NC(=O)C(=O)NCCN(C)C ZINC000170387644 230395159 /nfs/dbraw/zinc/39/51/59/230395159.db2.gz UWDCWEATAUTYKN-QWRGUYRKSA-N 0 3 255.362 0.359 40 0 CCABHN O=S(=O)(Cc1noc(C2CNC2)n1)c1ccccc1 ZINC000169676229 350838531 /nfs/dbraw/zinc/83/85/31/350838531.db2.gz LVSGYIBBXBWVLS-UHFFFAOYSA-N 0 3 279.321 0.730 40 0 CCABHN CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)C1(CN)CN ZINC000218425642 351958056 /nfs/dbraw/zinc/95/80/56/351958056.db2.gz KLWMZUQHDSPGOA-VXGBXAGGSA-N 0 3 286.372 0.630 40 0 CCABHN CS(=O)(=O)[C@H]1[C@@H](c2ccc(F)cc2)[C@@]1(CN)CO ZINC000218435558 351958395 /nfs/dbraw/zinc/95/83/95/351958395.db2.gz CWZBZKGEOPPSMZ-GRYCIOLGSA-N 0 3 273.329 0.274 40 0 CCABHN CCS(=O)(=O)[C@H]1[C@H](c2ccc(C)cc2)[C@@]1(N)CN ZINC000218508142 351959054 /nfs/dbraw/zinc/95/90/54/351959054.db2.gz VUQCUJWKPOMWSJ-AVGNSLFASA-N 0 3 268.382 0.552 40 0 CCABHN CNC(=O)CC[C@]1(O)CCCN(Cc2c(C)n[nH]c2C)C1 ZINC000585277292 359258146 /nfs/dbraw/zinc/25/81/46/359258146.db2.gz TYLMQNJVPFQZMZ-OAHLLOKOSA-N 0 3 294.399 0.880 40 0 CCABHN CN(CC(=O)N1CCC[C@]1(CO)CC(N)=O)C1CCCC1 ZINC000585277782 359259741 /nfs/dbraw/zinc/25/97/41/359259741.db2.gz LIGJNCSKVLBPAZ-OAHLLOKOSA-N 0 3 297.399 0.090 40 0 CCABHN CN(CC(=O)N1CCC[C@@]1(CO)CC(N)=O)C1CCCC1 ZINC000585277779 359259904 /nfs/dbraw/zinc/25/99/04/359259904.db2.gz LIGJNCSKVLBPAZ-HNNXBMFYSA-N 0 3 297.399 0.090 40 0 CCABHN Cc1ccc(C[C@H]2[C@@H](O)CCCN2C(=O)CN)cc1 ZINC000585273311 359256988 /nfs/dbraw/zinc/25/69/88/359256988.db2.gz BUZACJXLSGBSCD-KBPBESRZSA-N 0 3 262.353 0.848 40 0 CCABHN O[C@@H]1COC[C@@H](CNCc2ccc3nccnc3c2)[C@@H]1O ZINC000585287331 359260418 /nfs/dbraw/zinc/26/04/18/359260418.db2.gz XZGRWHMBMNWPMS-DFBGVHRSSA-N 0 3 289.335 0.088 40 0 CCABHN CCN1CCC[C@@H](CNS(=O)(=O)C[C@@H]2CCOC2)C1 ZINC000329306627 202273959 /nfs/dbraw/zinc/27/39/59/202273959.db2.gz XZKVYRLRMMSKIF-QWHCGFSZSA-N 0 3 290.429 0.674 40 0 CCABHN CN(C)[C@@H]1[C@@H](O)[C@H](Oc2ccccc2)C[C@H]1NC(N)=O ZINC000257206928 190011608 /nfs/dbraw/zinc/01/16/08/190011608.db2.gz BFNHNBSUEJDUOR-NDBYEHHHSA-N 0 3 279.340 0.166 40 0 CCABHN COc1ccc(C(=O)N2CC[C@@](O)(CN(C)C)C2)cc1F ZINC000257208898 190012605 /nfs/dbraw/zinc/01/26/05/190012605.db2.gz BNZWIPDQURPTGU-OAHLLOKOSA-N 0 3 296.342 0.973 40 0 CCABHN Nc1nccnc1[C@H]1CN(C(=O)C2(N)CCCC2)CCO1 ZINC000257243868 190018872 /nfs/dbraw/zinc/01/88/72/190018872.db2.gz IIXMZBJODRAJQT-SNVBAGLBSA-N 0 3 291.355 0.230 40 0 CCABHN Cc1cc(-c2cnn(CCO)c2[C@H]2CNCCO2)on1 ZINC000257265246 190023473 /nfs/dbraw/zinc/02/34/73/190023473.db2.gz LXVUMNDZEGGTDA-GFCCVEGCSA-N 0 3 278.312 0.500 40 0 CCABHN Cc1noc(C)c1C(=O)N1CC[C@@](O)(CN(C)C)C1 ZINC000257311009 190031822 /nfs/dbraw/zinc/03/18/22/190031822.db2.gz UHNXQZFFEGFINW-CYBMUJFWSA-N 0 3 267.329 0.430 40 0 CCABHN CN(C)C[C@]1(O)CCN(C(=O)Cc2ccccc2F)C1 ZINC000257321575 190033549 /nfs/dbraw/zinc/03/35/49/190033549.db2.gz WCFFMAZSITWZNY-OAHLLOKOSA-N 0 3 280.343 0.893 40 0 CCABHN CC(C)(CO)NCc1cnc(N2CCCC2)nc1 ZINC000062717789 388939749 /nfs/dbraw/zinc/93/97/49/388939749.db2.gz NMTRICCLNQNSCT-UHFFFAOYSA-N 0 3 250.346 0.937 40 0 CCABHN C[C@H](N)C(=O)N1CCC[C@@H]1CNC(=O)OC(C)(C)C ZINC000079409451 388996066 /nfs/dbraw/zinc/99/60/66/388996066.db2.gz GHBGBXLKTXKEGT-VHSXEESVSA-N 0 3 271.361 0.849 40 0 CCABHN CC(=O)N(CC1CCN(C(=O)[C@H](C)N)CC1)C1CC1 ZINC000079417806 388996261 /nfs/dbraw/zinc/99/62/61/388996261.db2.gz STXWPVUPPGWRDL-JTQLQIEISA-N 0 3 267.373 0.583 40 0 CCABHN CC(=O)N(C[C@H]1CCCN(C(=O)CN)C1)C(C)C ZINC000079417381 388996389 /nfs/dbraw/zinc/99/63/89/388996389.db2.gz WJNFVCBEPFDNJT-LBPRGKRZSA-N 0 3 255.362 0.441 40 0 CCABHN COc1nccnc1CN(C(=O)[C@H](C)N)C1CC1 ZINC000079435754 388997281 /nfs/dbraw/zinc/99/72/81/388997281.db2.gz PMVHPGHDFTZHMG-QMMMGPOBSA-N 0 3 250.302 0.323 40 0 CCABHN CC(=O)N1CCC2(CC1)COCCN2CCN(C)C ZINC000096226188 389054386 /nfs/dbraw/zinc/05/43/86/389054386.db2.gz REYLQEGSWCITNC-UHFFFAOYSA-N 0 3 269.389 0.261 40 0 CCABHN CN1CC[C@@]2(c3ccccc3)CCN(C(=O)CO)C[C@H]12 ZINC000096251833 389056721 /nfs/dbraw/zinc/05/67/21/389056721.db2.gz NRQUUXVQTZALHV-HOCLYGCPSA-N 0 3 274.364 0.853 40 0 CCABHN COc1ccccc1C1=N[C@]2(CCCNC2)NC1=O ZINC000096516420 389062706 /nfs/dbraw/zinc/06/27/06/389062706.db2.gz NCEWPWBEBLCSOO-CQSZACIVSA-N 0 3 259.309 0.694 40 0 CCABHN N[C@H]1CCN(c2nccn(-c3cccc(F)c3)c2=O)C1 ZINC000096530583 389065347 /nfs/dbraw/zinc/06/53/47/389065347.db2.gz AHPAFDODUVCNAY-NSHDSACASA-N 0 3 274.299 0.909 40 0 CCABHN CN(C)C(=O)CN1C(=O)CC[C@@H]2[C@H]1CCN2CC1CC1 ZINC000096056542 389045287 /nfs/dbraw/zinc/04/52/87/389045287.db2.gz FNAFVIQVYPTAAK-CHWSQXEVSA-N 0 3 279.384 0.550 40 0 CCABHN Cc1ccc([C@@H]2[C@@H](S(C)(=O)=O)C2(CN)CN)cc1 ZINC000218248486 292237581 /nfs/dbraw/zinc/23/75/81/292237581.db2.gz VKAOSVPKJPLVCJ-VXGBXAGGSA-N 0 3 268.382 0.409 40 0 CCABHN CN(C)CCNC(=O)[C@H]1COc2ccccc2O1 ZINC000010111587 170397855 /nfs/dbraw/zinc/39/78/55/170397855.db2.gz HTMRANFGRNCGSP-GFCCVEGCSA-N 0 3 250.298 0.504 40 0 CCABHN O=C(CNCCCN1CCOCC1)Nc1ccccc1 ZINC000035311503 172122266 /nfs/dbraw/zinc/12/22/66/172122266.db2.gz KZUQZTAMYLGJLE-UHFFFAOYSA-N 0 3 277.368 0.937 40 0 CCABHN CN1CCN(CCNC2CN(C(=O)OC(C)(C)C)C2)CC1 ZINC000071335774 176127430 /nfs/dbraw/zinc/12/74/30/176127430.db2.gz YFGOWGPKPWMENK-UHFFFAOYSA-N 0 3 298.431 0.443 40 0 CCABHN CNc1cc(C2CCN(CCO)CC2)nc(C)n1 ZINC000072359938 176376686 /nfs/dbraw/zinc/37/66/86/176376686.db2.gz DLXVEBXPDOBFNV-UHFFFAOYSA-N 0 3 250.346 0.998 40 0 CCABHN C[C@H](N)C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 ZINC000079409447 177481821 /nfs/dbraw/zinc/48/18/21/177481821.db2.gz NYTITAFHEWPAIL-DTWKUNHWSA-N 0 3 257.334 0.459 40 0 CCABHN CO[C@@H]1[C@@H](C)[C@@H](NCCS(=O)(=O)N(C)C)C12CCC2 ZINC000575222703 335083402 /nfs/dbraw/zinc/08/34/02/335083402.db2.gz PGFUWLDRHORZER-QJPTWQEYSA-N 0 3 290.429 0.671 40 0 CCABHN O=C(NC[C@@H]1CC[C@H]2NCCO[C@@H]21)c1ccco1 ZINC000096250288 265347263 /nfs/dbraw/zinc/34/72/63/265347263.db2.gz BQSNSVHNVGFPOD-HOSYDEDBSA-N 0 3 250.298 0.776 40 0 CCABHN CC(=O)N(C1CC1)[C@H]1CCCC[C@@H]1NC(=O)CN ZINC000079417468 277968772 /nfs/dbraw/zinc/96/87/72/277968772.db2.gz UYGZFZAHCYTKKM-RYUDHWBXSA-N 0 3 253.346 0.383 40 0 CCABHN CC(C)c1ccccc1OC[C@@H](O)CN(CCO)CCO ZINC000002694342 278060627 /nfs/dbraw/zinc/06/06/27/278060627.db2.gz SLJMWASOQYJUTM-AWEZNQCLSA-N 0 3 297.395 0.836 40 0 CCABHN CCN(C(C)=O)[C@H]1CCN(C(=O)[C@@H](N)C(C)C)C1 ZINC000079417935 279013932 /nfs/dbraw/zinc/01/39/32/279013932.db2.gz UWKMDBAWZMAOSO-RYUDHWBXSA-N 0 3 255.362 0.439 40 0 CCABHN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(C)cc2)[C@@]1(CN)CO ZINC000218379730 280028581 /nfs/dbraw/zinc/02/85/81/280028581.db2.gz PYTQDOJNELBUHW-MGPQQGTHSA-N 0 3 283.393 0.833 40 0 CCABHN CCCC(=O)NCCCN[C@H]1CCS(=O)(=O)C1 ZINC000217348616 567927399 /nfs/dbraw/zinc/92/73/99/567927399.db2.gz POXUJJSFIKFOKQ-JTQLQIEISA-N 0 3 262.375 0.070 40 0 CCABHN N[C@@H](c1nnc(Cn2cncn2)[nH]1)c1ccccc1 ZINC000095533419 185007648 /nfs/dbraw/zinc/00/76/48/185007648.db2.gz LRJZRLYTSPYAEX-LLVKDONJSA-N 0 3 255.285 0.493 40 0 CCABHN COc1ccc(CN2C(=O)C3=CNNC3C2=O)cc1 ZINC000100569148 349658411 /nfs/dbraw/zinc/65/84/11/349658411.db2.gz UHHYKWJGQOZHDE-QWRGUYRKSA-N 0 3 259.265 0.138 40 0 CCABHN O=c1c(N2CCNCC2)nccn1-c1cccc(F)c1 ZINC000096530486 136521093 /nfs/dbraw/zinc/52/10/93/136521093.db2.gz VCCMBDXLIOOBGU-UHFFFAOYSA-N 0 3 274.299 0.781 40 0 CCABHN CC[C@@H](OC[C@H](O)CN(CCO)CCO)c1ccccc1 ZINC000002694621 347970470 /nfs/dbraw/zinc/97/04/70/347970470.db2.gz PPWHLKIGYGRXGC-HZPDHXFCSA-N 0 3 297.395 0.802 40 0 CCABHN COc1ccccc1C1=NO[C@H](C(=O)NCCN(C)C)C1 ZINC000036615423 348167596 /nfs/dbraw/zinc/16/75/96/348167596.db2.gz ZECKZPTUWLSEPE-AWEZNQCLSA-N 0 3 291.351 0.866 40 0 CCABHN CNCc1nc2c(nc(Cl)nc2N2CCOCC2)n1C ZINC000255187789 352541872 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389058689 /nfs/dbraw/zinc/05/86/89/389058689.db2.gz CBORKBPJDFKZNL-WZRBSPASSA-N 0 3 296.392 0.748 40 0 biogenic,in-vitro CCABHN COc1ccccc1-n1ccnc(N2CC[C@H](N)C2)c1=O ZINC000096530590 389065316 /nfs/dbraw/zinc/06/53/16/389065316.db2.gz JDSQPUZLLIRJAM-NSHDSACASA-N 0 3 286.335 0.779 40 0 CCABHN Cc1cc(N)cc([C@H]2CN(C(=O)c3ccnnc3)CCO2)n1 ZINC000257289669 389269190 /nfs/dbraw/zinc/26/91/90/389269190.db2.gz PZRMVNMIPPTXAP-CQSZACIVSA-N 0 3 299.334 0.976 40 0 CCABHN CCCCCNC(=O)C(=O)NC[C@H]1CCCN1CC ZINC000408708308 389375674 /nfs/dbraw/zinc/37/56/74/389375674.db2.gz XNDQSLXZIDRODU-GFCCVEGCSA-N 0 3 269.389 0.893 40 0 CCABHN Cc1ccc(S(=O)(=O)[C@@H]2C[C@]2(CN)CO)cc1 ZINC000217988582 130765387 /nfs/dbraw/zinc/76/53/87/130765387.db2.gz DTABIPZCLINBAH-NEPJUHHUSA-N 0 3 255.339 0.478 40 0 CCABHN CN(C)C[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1N(C)Cc1ccccc1 ZINC000020465972 171209795 /nfs/dbraw/zinc/20/97/95/171209795.db2.gz XQHWTGJKDKMGHC-QKPAOTATSA-N 0 3 294.395 0.169 40 0 biogenic,in-vitro CCABHN 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351983155 /nfs/dbraw/zinc/98/31/55/351983155.db2.gz WRBLQOPTXAWWCM-VIFPVBQESA-N 0 3 270.310 0.283 40 0 CCABHN Cc1ccccc1C[C@]1(CO)CN(C(=O)CN)CCO1 ZINC000585277363 359259477 /nfs/dbraw/zinc/25/94/77/359259477.db2.gz VKQUDYSSTLODPX-OAHLLOKOSA-N 0 3 278.352 0.086 40 0 CCABHN COC[C@]1(CC(N)=O)CN(C2CCCC2)CCO1 ZINC000585275221 359256224 /nfs/dbraw/zinc/25/62/24/359256224.db2.gz AQXNTLJTTIKMFB-ZDUSSCGKSA-N 0 3 256.346 0.522 40 0 CCABHN CN(Cc1cccc2[nH]ccc21)[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585290882 359261785 /nfs/dbraw/zinc/26/17/85/359261785.db2.gz INGWCETUBSLQCA-KFWWJZLASA-N 0 3 276.336 0.720 40 0 CCABHN FC(F)(F)Cn1cc(CNCCN2CCOCC2)cn1 ZINC000256053776 190005092 /nfs/dbraw/zinc/00/50/92/190005092.db2.gz SUVOOPHPPISNEV-UHFFFAOYSA-N 0 3 292.305 0.867 40 0 CCABHN Cc1nn(C)c(F)c1CNCCCN1CCOCC1 ZINC000256052488 190004417 /nfs/dbraw/zinc/00/44/17/190004417.db2.gz NMYMENRNBWMYSG-UHFFFAOYSA-N 0 3 270.352 0.680 40 0 CCABHN CNC(=O)[C@]1(C)CN(C(=O)C2(C)CCN(C)CC2)CCO1 ZINC000257200073 190010481 /nfs/dbraw/zinc/01/04/81/190010481.db2.gz ABWYIHHPOVILOS-HNNXBMFYSA-N 0 3 297.399 0.082 40 0 CCABHN C[C@@]1(O)CCN(CCO)C[C@H]1Oc1ccccc1 ZINC000257218175 190013956 /nfs/dbraw/zinc/01/39/56/190013956.db2.gz DCDUKLFBQMTEDW-ZIAGYGMSSA-N 0 3 251.326 0.883 40 0 CCABHN O=C(CN1CCNC[C@H]1c1ccccc1)N1CCOCC1 ZINC000257226740 190015585 /nfs/dbraw/zinc/01/55/85/190015585.db2.gz FLYBBNBOBNHASJ-HNNXBMFYSA-N 0 3 289.379 0.492 40 0 CCABHN C[C@]1(O)CN(CCC(N)=O)CC[C@@H]1Oc1cccc(F)c1 ZINC000257286671 190026888 /nfs/dbraw/zinc/02/68/88/190026888.db2.gz PMMBUBSEZYAZMY-ZFWWWQNUSA-N 0 3 296.342 0.905 40 0 CCABHN CCc1noc(CCC(=O)N2CC[C@](O)(CN(C)C)C2)n1 ZINC000257301643 190030164 /nfs/dbraw/zinc/03/01/64/190030164.db2.gz RZFRPGCACSZCOW-AWEZNQCLSA-N 0 3 296.371 0.090 40 0 CCABHN CC(=O)N(C[C@H]1CCN(C(=O)[C@H](C)N)C1)C(C)C ZINC000079417696 388995924 /nfs/dbraw/zinc/99/59/24/388995924.db2.gz PFQLBPVSBJDEIK-JQWIXIFHSA-N 0 3 255.362 0.439 40 0 CCABHN COc1ccc(CN(C(=O)[C@H](C)N)C2CC2)nn1 ZINC000079435898 388996787 /nfs/dbraw/zinc/99/67/87/388996787.db2.gz KHXTXPISPJAOPO-QMMMGPOBSA-N 0 3 250.302 0.323 40 0 CCABHN OCCCCCNCc1cnc(N2CCOCC2)nc1 ZINC000062717774 262303031 /nfs/dbraw/zinc/30/30/31/262303031.db2.gz LGPKHFFCVHFIDW-UHFFFAOYSA-N 0 3 280.372 0.565 40 0 CCABHN O=C(NC1CCCC1)C1=NO[C@@]2(C1)CCCNC2 ZINC000096268878 389058142 /nfs/dbraw/zinc/05/81/42/389058142.db2.gz ICJRHFWOZPZBLA-CYBMUJFWSA-N 0 3 251.330 0.944 40 0 CCABHN N[C@H]1CCN(c2nccn(Cc3ccc(F)cc3)c2=O)C1 ZINC000096530611 389065556 /nfs/dbraw/zinc/06/55/56/389065556.db2.gz RQLWIRBEDRTDMB-ZDUSSCGKSA-N 0 3 288.326 0.968 40 0 CCABHN CN(C)C(=O)[C@@H]1CCCN1[C@H](CN)C(F)(F)F ZINC000242522401 389201830 /nfs/dbraw/zinc/20/18/30/389201830.db2.gz IQSAMYDCVKCCPV-JGVFFNPUSA-N 0 3 253.268 0.429 40 0 CCABHN OCCN(CCO)C[C@H](O)COc1ccc2c(c1)CCC2 ZINC000006495573 397371852 /nfs/dbraw/zinc/37/18/52/397371852.db2.gz VQZCDURKFYTFDI-HNNXBMFYSA-N 0 3 295.379 0.202 40 0 CCABHN CS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(N)CN ZINC000218510298 286629061 /nfs/dbraw/zinc/62/90/61/286629061.db2.gz CFJNUHLWRHXHON-MXWKQRLJSA-N 0 3 274.773 0.507 40 0 CCABHN C[C@@H](CCc1ccccc1)N[C@@H]1CS(=O)(=O)C[C@@H]1O ZINC000040288548 174219639 /nfs/dbraw/zinc/21/96/39/174219639.db2.gz FBJYIKUTEXSHKY-YUTCNCBUSA-N 0 3 283.393 0.755 40 0 CCABHN Cn1ccnc1CNC(=O)c1cncc([C@@H]2CCCN2)n1 ZINC000072365716 176380893 /nfs/dbraw/zinc/38/08/93/176380893.db2.gz WJMMCFGIDRQNLR-JTQLQIEISA-N 0 3 286.339 0.565 40 0 CCABHN O=C1CO[C@@]2(CN1c1ccc(F)c(F)c1)CNCCOC2 ZINC000306123129 260208672 /nfs/dbraw/zinc/20/86/72/260208672.db2.gz AFINQHGADYTRME-CQSZACIVSA-N 0 3 298.289 0.687 40 0 CCABHN c1cc(CN2CCOC[C@@]3(CNCCO3)C2)ccn1 ZINC000096229559 265337714 /nfs/dbraw/zinc/33/77/14/265337714.db2.gz ZLVTYCBWJVBOED-CQSZACIVSA-N 0 3 263.341 0.272 40 0 CCABHN CS(=O)(=O)[C@H]1[C@@H](c2ccc(F)cc2)C1(CN)CN ZINC000218394573 278118246 /nfs/dbraw/zinc/11/82/46/278118246.db2.gz FRVLABVWSMUEOP-MNOVXSKESA-N 0 3 272.345 0.240 40 0 CCABHN CN(C)C(=O)N1CCC2(C[C@@H](N(C)C)CO2)CC1 ZINC000096047936 288977509 /nfs/dbraw/zinc/97/75/09/288977509.db2.gz QMUUGRRJTAYBNE-LLVKDONJSA-N 0 3 255.362 0.853 40 0 CCABHN CNC(=O)[C@H]1CN(C(C)C)CCN1Cc1cnn(C)c1 ZINC000248082655 334294595 /nfs/dbraw/zinc/29/45/95/334294595.db2.gz ARIKILNOMDJVST-CYBMUJFWSA-N 0 3 279.388 0.061 40 0 CCABHN CN(C)CCNC(=O)c1c(N)cnn1CC(F)(F)F ZINC000685936455 567104204 /nfs/dbraw/zinc/10/42/04/567104204.db2.gz YDFAXOKLEUVPFX-UHFFFAOYSA-N 0 3 279.266 0.319 40 0 CCABHN Cc1ccc(F)cc1NC(=O)C(=O)NCCN(C)C ZINC000119906329 349960856 /nfs/dbraw/zinc/96/08/56/349960856.db2.gz UYLACYMLGUHZJZ-UHFFFAOYSA-N 0 3 267.304 0.750 40 0 CCABHN Cc1cccc(C(=O)N[C@@H](C)C(=O)NCCN(C)C)c1 ZINC000002668886 347970989 /nfs/dbraw/zinc/97/09/89/347970989.db2.gz CTZJTSIJZFXSJT-LBPRGKRZSA-N 0 3 277.368 0.791 40 0 CCABHN CCN1CCC[C@@H]1CNC(=O)C(=O)NCCC(C)C ZINC000006953098 348006691 /nfs/dbraw/zinc/00/66/91/348006691.db2.gz ZGZSIKAELSIWHS-GFCCVEGCSA-N 0 3 269.389 0.749 40 0 CCABHN C[C@H]1C[C@H](C)CN(CCNC(=O)c2nonc2N)C1 ZINC000019462569 348063143 /nfs/dbraw/zinc/06/31/43/348063143.db2.gz XXDINFVFQBGFTE-IUCAKERBSA-N 0 3 267.333 0.360 40 0 CCABHN C[C@H]1C[C@H](C)CN(CCNC(=O)Cc2nonc2N)C1 ZINC000019462564 348062741 /nfs/dbraw/zinc/06/27/41/348062741.db2.gz ZJNZYUSBGRXQOL-UWVGGRQHSA-N 0 3 281.360 0.288 40 0 CCABHN CN1CCC(CC(=O)NCCN2CCOCC2)CC1 ZINC000074920903 349013719 /nfs/dbraw/zinc/01/37/19/349013719.db2.gz ZDBKORGKSZVMKH-UHFFFAOYSA-N 0 3 269.389 0.167 40 0 CCABHN CCOC(=O)[C@]1(CN)CC[C@H](S(=O)(=O)CC)C1 ZINC000217946372 351952296 /nfs/dbraw/zinc/95/22/96/351952296.db2.gz XLAKIGYDWBDAQQ-GXSJLCMTSA-N 0 3 263.359 0.482 40 0 CCABHN CCS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)C1(CN)CN ZINC000218423388 351958296 /nfs/dbraw/zinc/95/82/96/351958296.db2.gz SNUSQYNMCPTGPG-NWDGAFQWSA-N 0 3 286.372 0.630 40 0 CCABHN CNCC(=O)N1CCO[C@](CO)(Cc2ccccc2C)C1 ZINC000585277332 359258641 /nfs/dbraw/zinc/25/86/41/359258641.db2.gz UQXUZIMGVLFUKQ-MRXNPFEDSA-N 0 3 292.379 0.347 40 0 CCABHN CN(C)C[C@]1(O)CN(C(=O)Cc2ccccc2)CC[C@H]1O ZINC000585284551 359260890 /nfs/dbraw/zinc/26/08/90/359260890.db2.gz GAFDBVXTDQKSOS-ZBFHGGJFSA-N 0 3 292.379 0.115 40 0 CCABHN CN(C)C/C=C/C(=O)N1CC[C@]2(CCCO2)[C@H](O)C1 ZINC000585289738 359261712 /nfs/dbraw/zinc/26/17/12/359261712.db2.gz MRYHLAHFVRJMDT-CLDOCUBWSA-N 0 3 268.357 0.247 40 0 CCABHN FC(F)Cn1cc(CNCCN2CCOCC2)cn1 ZINC000256052514 190004112 /nfs/dbraw/zinc/00/41/12/190004112.db2.gz NPYKSMOCHQHPPQ-UHFFFAOYSA-N 0 3 274.315 0.570 40 0 CCABHN Cc1ncc(CN(C)C)c([C@@H]2CCCN2C(=O)CN)n1 ZINC000257212331 190013466 /nfs/dbraw/zinc/01/34/66/190013466.db2.gz CCWGFBRLJYEHSZ-LBPRGKRZSA-N 0 3 277.372 0.469 40 0 CCABHN CC(=O)N[C@H]1C[C@@H](C(=O)N(C)C)N[C@H]1c1ccccc1 ZINC000257238546 190017576 /nfs/dbraw/zinc/01/75/76/190017576.db2.gz HLNITVHWWBUCSM-IHRRRGAJSA-N 0 3 275.352 0.683 40 0 CCABHN CN1CCN(Cc2cc(F)ccc2F)C[C@@H](C(N)=O)C1 ZINC000257306513 190031424 /nfs/dbraw/zinc/03/14/24/190031424.db2.gz SUNODOTUHWJBQI-NSHDSACASA-N 0 3 283.322 0.814 40 0 CCABHN CNC(=O)c1cccc([C@@H]2CNCCN2Cc2ncc[nH]2)c1 ZINC000257327952 190034699 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ZINC000171656361 350925235 /nfs/dbraw/zinc/92/52/35/350925235.db2.gz WPZLRWBQWOTDEY-UHFFFAOYSA-N 0 3 290.411 0.971 40 0 CCABHN CCc1ccc([C@H]2[C@@H](S(C)(=O)=O)[C@@]2(CN)CO)cc1 ZINC000218402750 351958488 /nfs/dbraw/zinc/95/84/88/351958488.db2.gz VAVKNMQOGSZKHT-MJBXVCDLSA-N 0 3 283.393 0.697 40 0 CCABHN CCS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@@]1(CN)CO ZINC000218475601 351958956 /nfs/dbraw/zinc/95/89/56/351958956.db2.gz VEZNRSUETMFNOP-YNEHKIRRSA-N 0 3 287.356 0.664 40 0 CCABHN CNCC(=O)N1CCC[C@H]1c1nccc(CN(C)C)n1 ZINC000257234327 352551577 /nfs/dbraw/zinc/55/15/77/352551577.db2.gz GTAFLPYIARNRTP-LBPRGKRZSA-N 0 3 277.372 0.421 40 0 CCABHN CN1C[C@@H]2COCCN2C2(CN(Cc3cccnc3)C2)C1 ZINC000604381648 363192369 /nfs/dbraw/zinc/19/23/69/363192369.db2.gz JDXHSZLLDROPKK-OAHLLOKOSA-N 0 3 288.395 0.282 40 0 biogenic,in-vitro CCABHN CC(C)N(C)CC(=O)N1Cc2ncn(C)c2C[C@@H]1CO ZINC000585094831 359245896 /nfs/dbraw/zinc/24/58/96/359245896.db2.gz OQTHDIDQTLJGJZ-LLVKDONJSA-N 0 3 280.372 0.006 40 0 CCABHN COCc1ccc(CNC[C@@H]2COC[C@@H](OC)[C@H]2O)o1 ZINC000585285342 359261004 /nfs/dbraw/zinc/26/10/04/359261004.db2.gz BILGMYYCKBHMFO-HONMWMINSA-N 0 3 285.340 0.538 40 0 CCABHN CN(C)C[C@]1(O)CCN(S(=O)(=O)c2ccccc2)C1 ZINC000257253130 190021165 /nfs/dbraw/zinc/02/11/65/190021165.db2.gz JXRWQIGPBXMIOV-CYBMUJFWSA-N 0 3 284.381 0.374 40 0 CCABHN Cc1ccc(C(=O)N[C@H](CO)CN2CCCCC2)cn1 ZINC000288554125 388862493 /nfs/dbraw/zinc/86/24/93/388862493.db2.gz PQIAAHAKYNVXIY-AWEZNQCLSA-N 0 3 277.368 0.967 40 0 CCABHN C[C@H](N)C(=O)N1CC[C@H](CNC(=O)OC(C)(C)C)C1 ZINC000079409464 388996140 /nfs/dbraw/zinc/99/61/40/388996140.db2.gz LMXQUWGOYXMJNM-VHSXEESVSA-N 0 3 271.361 0.707 40 0 CCABHN Cc1nnn2c1CO[C@@H](CNCc1c(C)noc1C)C2 ZINC000096199147 389049809 /nfs/dbraw/zinc/04/98/09/389049809.db2.gz ASMNOAYREACJNJ-NSHDSACASA-N 0 3 277.328 0.880 40 0 CCABHN Cn1cc(CN2CC[C@H](O)[C@@H]2Cc2cccnc2)cn1 ZINC000096200433 389051815 /nfs/dbraw/zinc/05/18/15/389051815.db2.gz BCFQITGJXBZESZ-GJZGRUSLSA-N 0 3 272.352 0.993 40 0 CCABHN 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COC[C@H]1CNCCN(C(=O)Cc2ccccc2)C1 ZINC000072354457 176375101 /nfs/dbraw/zinc/37/51/01/176375101.db2.gz NJLVKURSMGHUBH-AWEZNQCLSA-N 0 3 262.353 0.924 40 0 CCABHN CNC(=O)CCc1cccc([C@H]2CCCN(CCO)C2)n1 ZINC000072360442 176376987 /nfs/dbraw/zinc/37/69/87/176376987.db2.gz VNYNKTBNDIGRJV-ZDUSSCGKSA-N 0 3 291.395 0.932 40 0 CCABHN Cc1cc(CCC(N)=O)cc(C2CCN(CCO)CC2)n1 ZINC000072382835 176388378 /nfs/dbraw/zinc/38/83/78/176388378.db2.gz OJZNAGSIALLICM-UHFFFAOYSA-N 0 3 291.395 0.980 40 0 CCABHN CS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)C1(CN)CN ZINC000218011332 278117076 /nfs/dbraw/zinc/11/70/76/278117076.db2.gz NGKLPCXTNQTFRO-GHMZBOCLSA-N 0 3 254.355 0.101 40 0 CCABHN CC(C)(C)OC(=O)N1CCC(CN)(S(C)(=O)=O)CC1 ZINC000217931411 278381824 /nfs/dbraw/zinc/38/18/24/278381824.db2.gz RURRXVHNDYAQOD-UHFFFAOYSA-N 0 3 292.401 0.759 40 0 CCABHN CN1C[C@@H]2CN(C(=O)N3CCOCC3)CCN2C(C)(C)C1 ZINC000253405443 290284488 /nfs/dbraw/zinc/28/44/88/290284488.db2.gz SJTCICPZUMMJPQ-CYBMUJFWSA-N 0 3 296.415 0.149 40 0 biogenic,in-vitro CCABHN O=C1C[C@H]2[C@@H](CCN2Cc2ccc3c(c2)OCO3)N1 ZINC000097954347 230388602 /nfs/dbraw/zinc/38/86/02/230388602.db2.gz REXKCQGHORUYMQ-MNOVXSKESA-N 0 3 260.293 0.878 40 0 CCABHN N[C@H](c1nnc(Cn2cncn2)[nH]1)c1ccc(F)cc1 ZINC000095533280 185007087 /nfs/dbraw/zinc/00/70/87/185007087.db2.gz ATLDVXUOTDLEEG-NSHDSACASA-N 0 3 273.275 0.632 40 0 CCABHN COc1ccc(CNC[C@@H]2Cn3nncc3CO2)cc1 ZINC000096060998 185082201 /nfs/dbraw/zinc/08/22/01/185082201.db2.gz CEHIYFWGILAOFU-CQSZACIVSA-N 0 3 274.324 0.975 40 0 CCABHN CN1CC[C@H]2C[C@H](C(=O)NCCc3ccccn3)O[C@@H]2C1 ZINC000096066148 185084186 /nfs/dbraw/zinc/08/41/86/185084186.db2.gz DFHDXXBLIOBXTG-NWANDNLSSA-N 0 3 289.379 0.850 40 0 CCABHN COCCN1CCc2ncc(CN3CCCC3)n2CC1 ZINC000096067894 185085774 /nfs/dbraw/zinc/08/57/74/185085774.db2.gz HSTCLSAVMDSEMT-UHFFFAOYSA-N 0 3 278.400 0.983 40 0 CCABHN CC1(C)O[C@@H]2CO[C@]3(CN)OC(C)(C)O[C@@H]3[C@@H]2O1 ZINC000003851464 347986073 /nfs/dbraw/zinc/98/60/73/347986073.db2.gz VLUAPWWRTMJKAJ-MFYTUXHUSA-N 0 3 259.302 0.343 40 0 CCABHN Nc1nc2c(c(=O)[n-]1)C[N@H+](Cc1ccccc1)CC2 ZINC000006383023 348004654 /nfs/dbraw/zinc/00/46/54/348004654.db2.gz LLTVQQOAWCNPMD-UHFFFAOYSA-N 0 3 256.309 0.910 40 0 CCABHN Nc1nc2c(c(=O)[n-]1)C[N@@H+](Cc1ccccc1)CC2 ZINC000006383023 348004658 /nfs/dbraw/zinc/00/46/58/348004658.db2.gz LLTVQQOAWCNPMD-UHFFFAOYSA-N 0 3 256.309 0.910 40 0 CCABHN CNC(=O)[C@@]1(C)CCCN(Cc2cnn(C)c2)C1 ZINC000019745916 348068133 /nfs/dbraw/zinc/06/81/33/348068133.db2.gz MOCBZENQPCFDTO-ZDUSSCGKSA-N 0 3 250.346 0.768 40 0 CCABHN COC[C@@]1(CNCc2cccnc2)C[C@@H](O)[C@@H](O)C1 ZINC000107430762 186174549 /nfs/dbraw/zinc/17/45/49/186174549.db2.gz GHGHDRLJUADPNM-WDNDVIMCSA-N 0 3 266.341 0.320 40 0 biogenic,in-vitro CCABHN CCS(=O)(=O)[C@H]1C[C@]1(CN)NC(=O)OC(C)(C)C ZINC000217968791 351952792 /nfs/dbraw/zinc/95/27/92/351952792.db2.gz OBVVBOSAPFSJAV-GZMMTYOYSA-N 0 3 278.374 0.416 40 0 CCABHN NC[C@H]1CCN(c2c(F)cccc2F)S1(=O)=O ZINC000222544236 351983164 /nfs/dbraw/zinc/98/31/64/351983164.db2.gz TZVPFSNGGBUUIH-SSDOTTSWSA-N 0 3 262.281 0.832 40 0 CCABHN NC[C@H]1CCN(c2ccc(F)c(F)c2)S1(=O)=O ZINC000222543917 351983191 /nfs/dbraw/zinc/98/31/91/351983191.db2.gz WEBPMJUSRUYYBS-MRVPVSSYSA-N 0 3 262.281 0.832 40 0 CCABHN CN1Cc2cncn2[C@H](COCC(=O)N2CCCC2)C1 ZINC000247961204 283256843 /nfs/dbraw/zinc/25/68/43/283256843.db2.gz DVCHMONFONRBJD-ZDUSSCGKSA-N 0 3 278.356 0.509 40 0 CCABHN COC[C@@H]1CN(C)C2(CN(Cc3cc(C)n[nH]3)C2)C1 ZINC000585093717 359246768 /nfs/dbraw/zinc/24/67/68/359246768.db2.gz ACIZUIPCNTVMSI-LBPRGKRZSA-N 0 3 264.373 0.871 40 0 CCABHN COC[C@@H]1CN(C)C2(CN(Cc3cc(C)[nH]n3)C2)C1 ZINC000585093717 359246771 /nfs/dbraw/zinc/24/67/71/359246771.db2.gz ACIZUIPCNTVMSI-LBPRGKRZSA-N 0 3 264.373 0.871 40 0 CCABHN COC[C@]1(CC(N)=O)CCCN1Cc1ccnc(C)n1 ZINC000585276896 359258038 /nfs/dbraw/zinc/25/80/38/359258038.db2.gz SOPUUBFTSNJEJK-CQSZACIVSA-N 0 3 278.356 0.641 40 0 CCABHN CCCc1ccc(CNC[C@@H]2COC[C@@H](O)[C@H]2O)o1 ZINC000585285969 359260829 /nfs/dbraw/zinc/26/08/29/359260829.db2.gz GNOQZKZUUUGYJT-HONMWMINSA-N 0 3 269.341 0.690 40 0 CCABHN CCn1ncc(C)c1CNCCN1CCOCC1 ZINC000256053582 190004980 /nfs/dbraw/zinc/00/49/80/190004980.db2.gz SANHKTWSUHRDDJ-UHFFFAOYSA-N 0 3 252.362 0.633 40 0 CCABHN O=C(c1cc([C@@H]2CCCCN2)[nH]n1)N1CCOCC1 ZINC000257225043 190015350 /nfs/dbraw/zinc/01/53/50/190015350.db2.gz FEOIGMNINUYIGO-JTQLQIEISA-N 0 3 264.329 0.697 40 0 CCABHN O=C(c1cc([C@@H]2CCCCN2)n[nH]1)N1CCOCC1 ZINC000257225043 190015351 /nfs/dbraw/zinc/01/53/51/190015351.db2.gz FEOIGMNINUYIGO-JTQLQIEISA-N 0 3 264.329 0.697 40 0 CCABHN CNC(=O)[C@H]1CN(C)CCN(Cc2cccnc2NC)C1 ZINC000257222004 190014460 /nfs/dbraw/zinc/01/44/60/190014460.db2.gz DRMWCLCZMBYFCI-ZDUSSCGKSA-N 0 3 291.399 0.233 40 0 CCABHN Cc1cnc(C(=O)N2C[C@@H](O)[C@H](N3CCCC3)C2)cn1 ZINC000257244277 190019502 /nfs/dbraw/zinc/01/95/02/190019502.db2.gz IKQQLBXXRSCQPI-CHWSQXEVSA-N 0 3 276.340 0.066 40 0 CCABHN COc1ccc(C)cc1CC(=O)N1C[C@@H](O)[C@H](N(C)C)C1 ZINC000257311866 190032173 /nfs/dbraw/zinc/03/21/73/190032173.db2.gz ULIMAKWHNJOZCA-ZIAGYGMSSA-N 0 3 292.379 0.679 40 0 CCABHN CNc1ccc(C[C@@H]2COCCN(CCOC)C2)nn1 ZINC000257343853 190037650 /nfs/dbraw/zinc/03/76/50/190037650.db2.gz ZUQXWZQTKPWVAJ-LBPRGKRZSA-N 0 3 280.372 0.656 40 0 CCABHN O=CN1CCC[C@@H]1c1ccc(N2CCNCC2)nc1 ZINC000072216270 388960490 /nfs/dbraw/zinc/96/04/90/388960490.db2.gz DFHHTLPSUMWQLM-CYBMUJFWSA-N 0 3 260.341 0.785 40 0 CCABHN CC(=O)N(C)C[C@H]1CCN(C(=O)[C@@H](N)C(C)C)C1 ZINC000079417879 388996330 /nfs/dbraw/zinc/99/63/30/388996330.db2.gz YHKFGTJOXSSYSB-NEPJUHHUSA-N 0 3 255.362 0.297 40 0 CCABHN NCC(=O)N1CCCN(C(=O)OCc2ccccc2)CC1 ZINC000079418562 388997001 /nfs/dbraw/zinc/99/70/01/388997001.db2.gz ZKHXEQBMEIIAJF-UHFFFAOYSA-N 0 3 291.351 0.816 40 0 CCABHN CC(=O)N(C)CC1CCN(C(=O)[C@@H](N)C(C)C)CC1 ZINC000079417915 388997053 /nfs/dbraw/zinc/99/70/53/388997053.db2.gz PCCCENPEZTYDTA-ZDUSSCGKSA-N 0 3 269.389 0.687 40 0 CCABHN CCO[C@@H]1C[C@H]2CN(C(=O)c3cccn3C)CCN2C1 ZINC000096183149 389048444 /nfs/dbraw/zinc/04/84/44/389048444.db2.gz LGSCWUFPJSGNGB-QWHCGFSZSA-N 0 3 277.368 0.960 40 0 CCABHN CN(C)C(=O)[C@@H]1CCCCN1[C@H](CN)C(F)(F)F ZINC000242649268 389202679 /nfs/dbraw/zinc/20/26/79/389202679.db2.gz RZDGNRCXYYIABA-DTWKUNHWSA-N 0 3 267.295 0.819 40 0 CCABHN Cc1cc(N)cc([C@@H]2CN(C(=O)c3cccnn3)CCO2)n1 ZINC000257301547 389269303 /nfs/dbraw/zinc/26/93/03/389269303.db2.gz RYXOWCLZLCODIK-AWEZNQCLSA-N 0 3 299.334 0.976 40 0 CCABHN CCCCN(C)C[C@@H]1OC[C@H](NC(=O)C2CC2)[C@H]1O ZINC000514289727 390465938 /nfs/dbraw/zinc/46/59/38/390465938.db2.gz ZNLQFPZOBLUJGU-RWMBFGLXSA-N 0 3 270.373 0.373 40 0 biogenic,in-vitro CCABHN CC(C)CN1C[C@@H]2C[C@@H](O)CN2C2(CN(C)C2)C1 ZINC000514289212 390466212 /nfs/dbraw/zinc/46/62/12/390466212.db2.gz JOPOUFAPIBMEEG-QWHCGFSZSA-N 0 3 253.390 0.077 40 0 biogenic,in-vitro CCABHN C[C@]1(NCCNCc2ccccc2)CCS(=O)(=O)C1 ZINC000575422848 390840605 /nfs/dbraw/zinc/84/06/05/390840605.db2.gz WRYSNFJMWNGDCU-AWEZNQCLSA-N 0 3 282.409 0.943 40 0 CCABHN COc1ccccc1C1=NO[C@@H](C(=O)NCCN(C)C)C1 ZINC000036615424 286495403 /nfs/dbraw/zinc/49/54/03/286495403.db2.gz ZECKZPTUWLSEPE-CQSZACIVSA-N 0 3 291.351 0.866 40 0 CCABHN CCS(=O)(=O)[C@@H]1C[C@]1(CN)NC(=O)OC(C)(C)C ZINC000217968704 286691714 /nfs/dbraw/zinc/69/17/14/286691714.db2.gz OBVVBOSAPFSJAV-LDYMZIIASA-N 0 3 278.374 0.416 40 0 CCABHN CC[C@@H](OC[C@@H](O)CN(CCO)CCO)c1ccccc1 ZINC000002694624 169820741 /nfs/dbraw/zinc/82/07/41/169820741.db2.gz PPWHLKIGYGRXGC-JKSUJKDBSA-N 0 3 297.395 0.802 40 0 CCABHN CN(C)CCNC(=O)[C@@H]1COc2ccccc2O1 ZINC000010111586 170397836 /nfs/dbraw/zinc/39/78/36/170397836.db2.gz HTMRANFGRNCGSP-LBPRGKRZSA-N 0 3 250.298 0.504 40 0 CCABHN CCN(CC)CCNCC(=O)NC[C@@H]1CCCO1 ZINC000022586256 171393527 /nfs/dbraw/zinc/39/35/27/171393527.db2.gz AUHIGXVGBQIVRQ-LBPRGKRZSA-N 0 3 257.378 0.213 40 0 CCABHN CN(C)[C@@H]1CO[C@H](CNC(=O)c2cccs2)[C@H]1O ZINC000077264177 177246771 /nfs/dbraw/zinc/24/67/71/177246771.db2.gz NURCBIQEPKXAJF-KKZNHRDASA-N 0 3 270.354 0.168 40 0 biogenic,in-vitro CCABHN CO[C@@H]1[C@@H](C)[C@H](NCCS(=O)(=O)N(C)C)C12CCC2 ZINC000575222704 335083396 /nfs/dbraw/zinc/08/33/96/335083396.db2.gz PGFUWLDRHORZER-SDDRHHMPSA-N 0 3 290.429 0.671 40 0 CCABHN CC(C)(C)OC(=O)N[C@@]1(CN)CC[C@@H](S(C)(=O)=O)C1 ZINC000217937863 278441564 /nfs/dbraw/zinc/44/15/64/278441564.db2.gz YFYVKTYBJYNUHV-SKDRFNHKSA-N 0 3 292.401 0.806 40 0 CCABHN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)[C@@]1(N)CN ZINC000218084215 333126884 /nfs/dbraw/zinc/12/68/84/333126884.db2.gz YCKXHOVRZDNTML-UPJWGTAASA-N 0 3 284.381 0.252 40 0 CCABHN CC[C@@H](CO)NCc1cnc(N2CCOCC2)nc1 ZINC000062717753 333176122 /nfs/dbraw/zinc/17/61/22/333176122.db2.gz PSFOMYGAFRKDOZ-LBPRGKRZSA-N 0 3 266.345 0.174 40 0 CCABHN CCN1CCC[C@H]1CNC(=O)C(=O)Nc1nccs1 ZINC000192680699 529103149 /nfs/dbraw/zinc/10/31/49/529103149.db2.gz TZNINQQEFIVIDV-VIFPVBQESA-N 0 3 282.369 0.682 40 0 CCABHN COCCN1CC[C@H]2CN(Cc3cnn(C)c3)C[C@@H]2C1=O ZINC000096054613 185076322 /nfs/dbraw/zinc/07/63/22/185076322.db2.gz MPVACJWTLPDMNC-KBPBESRZSA-N 0 3 292.383 0.347 40 0 CCABHN CN(C)C(=O)NC[C@]12COC[C@H]1CN(Cc1ccco1)C2 ZINC000096110964 185100850 /nfs/dbraw/zinc/10/08/50/185100850.db2.gz FNZGPLWNGMGEHL-DOMZBBRYSA-N 0 3 293.367 0.999 40 0 CCABHN COCCO[C@H]1COCCN(C2CCOCC2)C1 ZINC000085436036 179063145 /nfs/dbraw/zinc/06/31/45/179063145.db2.gz MZWSBOAUAGJSFQ-CYBMUJFWSA-N 0 3 259.346 0.529 40 0 biogenic,in-vitro CCABHN O=C(CCN[C@H]1CCS(=O)(=O)C1)OCC(F)(F)F ZINC000032501434 348134431 /nfs/dbraw/zinc/13/44/31/348134431.db2.gz LLAUQFHFBXKBKT-ZETCQYMHSA-N 0 3 289.275 0.259 40 0 CCABHN NCC(=O)NCc1nc(-c2ccccc2Cl)no1 ZINC000072220470 348915772 /nfs/dbraw/zinc/91/57/72/348915772.db2.gz GQSPQEBGPDDCRV-UHFFFAOYSA-N 0 3 266.688 0.965 40 0 CCABHN Cn1cc(CN[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c2ccccc21 ZINC000225503501 352007413 /nfs/dbraw/zinc/00/74/13/352007413.db2.gz URZKKVXLLXYORC-NMFKLSHFSA-N 0 3 290.363 0.371 40 0 biogenic,in-vitro CCABHN CS(=O)(=O)[C@H]1[C@H](c2cccc(Cl)c2)C1(CN)CN ZINC000218352345 351957019 /nfs/dbraw/zinc/95/70/19/351957019.db2.gz QYSMUDXLVGZMEK-QWRGUYRKSA-N 0 3 288.800 0.754 40 0 CCABHN O=C(NCc1cccnc1)[C@@H]1CNC[C@H]2OCC[C@H]21 ZINC000306131511 354172840 /nfs/dbraw/zinc/17/28/40/354172840.db2.gz KHACBDHSXXKJBJ-YNEHKIRRSA-N 0 3 261.325 0.322 40 0 CCABHN OC[C@@H]1CN(CC2CC2)C2(CN(c3ncc(F)cn3)C2)C1 ZINC000585093805 359246151 /nfs/dbraw/zinc/24/61/51/359246151.db2.gz GTKBMRGZJMZKLD-LBPRGKRZSA-N 0 3 292.358 0.899 40 0 CCABHN Cc1ccccc1OCCNC(=O)[C@H]1CNCCN1C ZINC000257269846 190024254 /nfs/dbraw/zinc/02/42/54/190024254.db2.gz MRQMIEXOLLMZRP-CYBMUJFWSA-N 0 3 277.368 0.394 40 0 CCABHN CN1CCN(Cc2ccc(F)c(F)c2)C[C@H](C(N)=O)C1 ZINC000257270869 190024333 /nfs/dbraw/zinc/02/43/33/190024333.db2.gz MVZNQIZYPZCIPP-LLVKDONJSA-N 0 3 283.322 0.814 40 0 CCABHN CCOc1ccccc1NC(=O)CN1CCNCC1 ZINC000023291870 388802933 /nfs/dbraw/zinc/80/29/33/388802933.db2.gz PWMVZVVWNBHTPO-UHFFFAOYSA-N 0 3 263.341 0.929 40 0 CCABHN C[C@H](N)C(=O)N(C)[C@@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000079391205 388994978 /nfs/dbraw/zinc/99/49/78/388994978.db2.gz 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/nfs/dbraw/zinc/96/17/96/388961796.db2.gz ORRCQQAIGGNACT-GFCCVEGCSA-N 0 3 277.372 0.371 40 0 CCABHN CC(C)[C@H](N)C(=O)N(CC(=O)c1cnccn1)C(C)C ZINC000079435859 388997064 /nfs/dbraw/zinc/99/70/64/388997064.db2.gz UEVNSTJAZBECJN-ZDUSSCGKSA-N 0 3 278.356 0.880 40 0 CCABHN O=C(NCC1CCC1)C1=NO[C@]2(C1)CCCNC2 ZINC000096157263 389046268 /nfs/dbraw/zinc/04/62/68/389046268.db2.gz HMKZRYGBZUKKAY-ZDUSSCGKSA-N 0 3 251.330 0.801 40 0 CCABHN CCN1C[C@H]2[C@@H](C1)N(C(=O)c1ncccn1)CC[C@@H]2OC ZINC000096209654 389052864 /nfs/dbraw/zinc/05/28/64/389052864.db2.gz GLFOGCAKHXTPFW-XQQFMLRXSA-N 0 3 290.367 0.658 40 0 CCABHN CCS(=O)(=O)[C@@H]1[C@H](c2ccc(OC)cc2)C1(CN)CN ZINC000218083372 389135838 /nfs/dbraw/zinc/13/58/38/389135838.db2.gz BITOPZIZDMDYRD-QWHCGFSZSA-N 0 3 298.408 0.500 40 0 CCABHN CC(C)N[C@@H]1CO[C@H](CNC(=O)c2cccs2)[C@H]1O ZINC000077264178 177246617 /nfs/dbraw/zinc/24/66/17/177246617.db2.gz ZSXPMCXDSQYAAY-FOGDFJRCSA-N 0 3 284.381 0.604 40 0 biogenic,in-vitro CCABHN Cc1cccc(CN2CC[C@@H](CN)S2(=O)=O)c1 ZINC000222536553 544821418 /nfs/dbraw/zinc/82/14/18/544821418.db2.gz SFVJRFCMCVOZAI-LBPRGKRZSA-N 0 3 254.355 0.858 40 0 CCABHN O=C(NCc1cccnc1)C1=NO[C@]2(C1)CCCNC2 ZINC000096225055 265336392 /nfs/dbraw/zinc/33/63/92/265336392.db2.gz UOGCJAMWROPVPN-AWEZNQCLSA-N 0 3 274.324 0.596 40 0 CCABHN CCN(CC)CCN1CC(=O)N2CCCCN2C(=O)C1 ZINC000019364778 276326177 /nfs/dbraw/zinc/32/61/77/276326177.db2.gz RFHBYQJQMBUKHL-UHFFFAOYSA-N 0 3 282.388 0.010 40 0 CCABHN CN1CCC(N2CCO[C@H](c3cnccn3)C2)CC1 ZINC000257293755 277027093 /nfs/dbraw/zinc/02/70/93/277027093.db2.gz QRAWURKXWYEPRT-AWEZNQCLSA-N 0 3 262.357 0.944 40 0 CCABHN CCN1CCOC[C@@]2(CCCN(C(=O)COC)C2)C1 ZINC000096049614 279380810 /nfs/dbraw/zinc/38/08/10/279380810.db2.gz ORHXOLVODQGFOZ-AWEZNQCLSA-N 0 3 270.373 0.594 40 0 CCABHN Cc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@@]2(CN)CO)cc1 ZINC000218248759 301776351 /nfs/dbraw/zinc/77/63/51/301776351.db2.gz HLHKOTFPHDAFGE-UPJWGTAASA-N 0 3 269.366 0.443 40 0 CCABHN Cc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@@]2(CN)CO)cc1 ZINC000218248635 301777263 /nfs/dbraw/zinc/77/72/63/301777263.db2.gz HLHKOTFPHDAFGE-AGIUHOORSA-N 0 3 269.366 0.443 40 0 CCABHN Cc1cccc(CN2CC[C@H](CN)S2(=O)=O)c1 ZINC000260781003 328069890 /nfs/dbraw/zinc/06/98/90/328069890.db2.gz SFVJRFCMCVOZAI-GFCCVEGCSA-N 0 3 254.355 0.858 40 0 CCABHN O=C(NC[C@H]1CCCO1)[C@@H]1CCCC2(CNC2)O1 ZINC000096051010 185074237 /nfs/dbraw/zinc/07/42/37/185074237.db2.gz UMKIFMXAOUOLDK-MNOVXSKESA-N 0 3 254.330 0.193 40 0 CCABHN Cc1nnn2c1COC[C@H](CNCc1cnn(C)c1)C2 ZINC000096061113 185083109 /nfs/dbraw/zinc/08/31/09/185083109.db2.gz RBTGJBSWKLXHOX-GFCCVEGCSA-N 0 3 276.344 0.256 40 0 CCABHN Cn1cc(C[C@H]2[C@H](O)CCN2Cc2cnn(C)c2)cn1 ZINC000096061614 185083136 /nfs/dbraw/zinc/08/31/36/185083136.db2.gz KBDMWLDSISXMMC-UONOGXRCSA-N 0 3 275.356 0.332 40 0 CCABHN CN1CCOC[C@@]2(CCCN(C(=O)c3ccnnc3)C2)C1 ZINC000096100168 185097789 /nfs/dbraw/zinc/09/77/89/185097789.db2.gz FSCLMZUBVRLXMQ-HNNXBMFYSA-N 0 3 290.367 0.661 40 0 CCABHN 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biogenic,in-vitro CCABHN COCCN1CCC[C@@]2(CN(c3ncccn3)C2=O)C1 ZINC000585099693 359248849 /nfs/dbraw/zinc/24/88/49/359248849.db2.gz YLJYDPJUZOXQRG-AWEZNQCLSA-N 0 3 276.340 0.552 40 0 CCABHN NCC(=O)N1CCC[C@@](O)(COc2ccccc2)C1 ZINC000585269275 359255226 /nfs/dbraw/zinc/25/52/26/359255226.db2.gz OBKJXOIEFONZHB-AWEZNQCLSA-N 0 3 264.325 0.378 40 0 CCABHN CCN1CCC[C@@H]1CNC(=O)C(=O)NCc1ccco1 ZINC000298080768 200329944 /nfs/dbraw/zinc/32/99/44/200329944.db2.gz CMXJHIKUAZNSKV-LLVKDONJSA-N 0 3 279.340 0.496 40 0 CCABHN NCC(=O)N1Cc2nccn2C[C@H]1c1ccccc1 ZINC000257210779 190012220 /nfs/dbraw/zinc/01/22/20/190012220.db2.gz BWDWUYNKRRUPNW-LBPRGKRZSA-N 0 3 256.309 0.925 40 0 CCABHN COc1cccc(CC(=O)N2CC[C@](O)(CN(C)C)C2)c1 ZINC000257210861 190012239 /nfs/dbraw/zinc/01/22/39/190012239.db2.gz BWLPBUOOCWBONX-INIZCTEOSA-N 0 3 292.379 0.763 40 0 CCABHN Cc1cc(N)cc([C@H]2CN(C(=O)c3ncccn3)CCO2)n1 ZINC000257214740 190013140 /nfs/dbraw/zinc/01/31/40/190013140.db2.gz CNFQBDLPUWRNGS-CYBMUJFWSA-N 0 3 299.334 0.976 40 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/nfs/dbraw/zinc/02/30/93/190023093.db2.gz LUQMZJZYAOTBSC-JSGCOSHPSA-N 0 3 293.367 0.470 40 0 CCABHN CN1CCN(CCOc2ccc(F)cc2)C[C@H](C(N)=O)C1 ZINC000257302406 190030481 /nfs/dbraw/zinc/03/04/81/190030481.db2.gz SCVHQNIDDVJTNF-GFCCVEGCSA-N 0 3 295.358 0.553 40 0 CCABHN CNC(=O)[C@]1(CCCc2cnccn2)CCCN1CCO ZINC000257306394 190030843 /nfs/dbraw/zinc/03/08/43/190030843.db2.gz SUDXAEYZUZKSLM-HNNXBMFYSA-N 0 3 292.383 0.372 40 0 CCABHN CN(C)C(=O)CN1CCC2(CN(Cc3cccn3C)C2)C1 ZINC000096202644 389051897 /nfs/dbraw/zinc/05/18/97/389051897.db2.gz CKYSXJITMPMDIM-UHFFFAOYSA-N 0 3 290.411 0.621 40 0 CCABHN CN(C)C(=O)[C@]12COC[C@H]1CN(Cc1cccnc1)C2 ZINC000096207056 389053014 /nfs/dbraw/zinc/05/30/14/389053014.db2.gz BQVGFHISZBSTMQ-UKRRQHHQSA-N 0 3 275.352 0.618 40 0 CCABHN CN1CC[C@@]2(C1)COCc1cnc(N3CCOCC3)nc12 ZINC000096244174 389055609 /nfs/dbraw/zinc/05/56/09/389055609.db2.gz SOAQIZDHNWXNCW-OAHLLOKOSA-N 0 3 290.367 0.417 40 0 CCABHN O=C(NC[C@H]1OC[C@@H](NC2CCC2)[C@@H]1O)C1CCCC1 ZINC000096296091 389058809 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277487512 /nfs/dbraw/zinc/48/75/12/277487512.db2.gz MPTMUZCHMPGOPL-LBPRGKRZSA-N 0 3 266.345 0.365 40 0 CCABHN CC(C)(C)OC(=O)N[C@]1(CN)C[C@@H]1S(C)(=O)=O ZINC000217959165 278445041 /nfs/dbraw/zinc/44/50/41/278445041.db2.gz QDPBUPFHJMKGPK-XVKPBYJWSA-N 0 3 264.347 0.026 40 0 CCABHN CS(=O)(=O)C1C(=O)C(=O)N(CCN)[C@H]1c1ccccc1 ZINC000019831453 295478322 /nfs/dbraw/zinc/47/83/22/295478322.db2.gz PVLFOQYGJCBBPV-JTQLQIEISA-N 0 3 296.348 0.343 40 0 CCABHN CC1(C)OC[C@H]([C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]2N)O1 ZINC000057678751 517516960 /nfs/dbraw/zinc/51/69/60/517516960.db2.gz SHQAHGPRANRAGI-KBDSZGMXSA-N 0 3 259.302 0.342 40 0 in-vitro CCABHN O=C(N1CCOCC1)[C@@]12CCO[C@@H]1CCN(C1CCC1)C2 ZINC000096038726 185069194 /nfs/dbraw/zinc/06/91/94/185069194.db2.gz JRFRHBIKMWARDM-GDBMZVCRSA-N 0 3 294.395 0.879 40 0 CCABHN CN(C)C(=O)c1n[nH]c2c1CN(C1CCOCC1)CC2 ZINC000096066586 185084898 /nfs/dbraw/zinc/08/48/98/185084898.db2.gz SCHIVYIXFVQARY-UHFFFAOYSA-N 0 3 278.356 0.649 40 0 CCABHN 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O=C(NCc1ccco1)[C@@H]1CN[C@@H]2CCO[C@@H]2C1 ZINC000306142386 354172958 /nfs/dbraw/zinc/17/29/58/354172958.db2.gz WYFGRXGCTCGUNQ-MVWJERBFSA-N 0 3 250.298 0.663 40 0 CCABHN CNc1cc(-c2ccccn2)nc(NCCN(C)C)n1 ZINC000329009094 202150097 /nfs/dbraw/zinc/15/00/97/202150097.db2.gz LVOAFXBQPUUNQQ-UHFFFAOYSA-N 0 3 272.356 0.398 40 0 CCABHN CC(=O)N[C@H]1CCN(Cc2cccn2C)CC[C@@H]1O ZINC000257223886 190014503 /nfs/dbraw/zinc/01/45/03/190014503.db2.gz DZJCOZMLELKIBD-KBPBESRZSA-N 0 3 265.357 0.487 40 0 CCABHN O=C(CN1CCNC[C@@H]1c1ccccc1)N1CCOCC1 ZINC000257226741 190015153 /nfs/dbraw/zinc/01/51/53/190015153.db2.gz FLYBBNBOBNHASJ-OAHLLOKOSA-N 0 3 289.379 0.492 40 0 CCABHN O=C(c1cc([C@H]2CCCCN2)[nH]n1)N1CCOCC1 ZINC000257225044 190015293 /nfs/dbraw/zinc/01/52/93/190015293.db2.gz FEOIGMNINUYIGO-SNVBAGLBSA-N 0 3 264.329 0.697 40 0 CCABHN O=C(c1cc([C@H]2CCCCN2)n[nH]1)N1CCOCC1 ZINC000257225044 190015294 /nfs/dbraw/zinc/01/52/94/190015294.db2.gz FEOIGMNINUYIGO-SNVBAGLBSA-N 0 3 264.329 0.697 40 0 CCABHN CN(C)C(=O)[C@H]1CN(C)CCN(Cc2cncs2)C1 ZINC000257246066 190019034 /nfs/dbraw/zinc/01/90/34/190019034.db2.gz ISHWEDABRQPERF-NSHDSACASA-N 0 3 282.413 0.595 40 0 CCABHN CN1CCN(Cc2cccc(F)c2F)C[C@H](C(N)=O)C1 ZINC000257250466 190020117 /nfs/dbraw/zinc/02/01/17/190020117.db2.gz JMPUQTDTLIWNSM-LLVKDONJSA-N 0 3 283.322 0.814 40 0 CCABHN O=C(c1cccc(F)c1)N1CC[C@H]2CN(CCO)C[C@H]21 ZINC000096246079 256832691 /nfs/dbraw/zinc/83/26/91/256832691.db2.gz JOGIBHVKWLSKAH-GXTWGEPZSA-N 0 3 278.327 0.964 40 0 CCABHN N=C(CF)NCCC[C@H](NC(=O)c1ccccc1)C(N)=O ZINC000035878899 388837536 /nfs/dbraw/zinc/83/75/36/388837536.db2.gz OLFDULIIJWCYCK-NSHDSACASA-N 0 3 294.330 0.587 40 0 in-vitro CCABHN CC(C)n1ncc(N2CCNCC2)c(Cl)c1=O ZINC000062701981 388938584 /nfs/dbraw/zinc/93/85/84/388938584.db2.gz JHJAKVZALKKWJN-UHFFFAOYSA-N 0 3 256.737 0.887 40 0 CCABHN CNc1ncc(CNCCCN2CCCC2=O)cn1 ZINC000062717492 388939834 /nfs/dbraw/zinc/93/98/34/388939834.db2.gz KLEPSSKYQIIHSB-UHFFFAOYSA-N 0 3 263.345 0.620 40 0 CCABHN CN(C(=O)CN)[C@@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000079390801 388995137 /nfs/dbraw/zinc/99/51/37/388995137.db2.gz RUDYSANJCHECHC-SECBINFHSA-N 0 3 257.334 0.413 40 0 CCABHN CCN(C(=O)CN)[C@@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000079390848 388995243 /nfs/dbraw/zinc/99/52/43/388995243.db2.gz SYRZVUDDGJEZBD-SNVBAGLBSA-N 0 3 271.361 0.803 40 0 CCABHN CC(=O)N(C1CC1)C1CCN(C(=O)[C@H](C)N)CC1 ZINC000079417782 388996009 /nfs/dbraw/zinc/99/60/09/388996009.db2.gz UWHDJABMMBCSAP-VIFPVBQESA-N 0 3 253.346 0.336 40 0 CCABHN C[C@H](N)C(=O)N1CCC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000079409475 388996037 /nfs/dbraw/zinc/99/60/37/388996037.db2.gz HHXSUEKIFZAWHQ-UWVGGRQHSA-N 0 3 271.361 0.849 40 0 CCABHN CNC(=O)[C@H]1C[C@@H]2CN(Cc3ccsc3)C[C@@H]2N1C ZINC000096182477 389048318 /nfs/dbraw/zinc/04/83/18/389048318.db2.gz KXYVDCAMLOHQMF-UPJWGTAASA-N 0 3 279.409 0.999 40 0 CCABHN O=S1(=O)Cc2cnc(NCC3CC3)nc2[C@H]2CNC[C@H]21 ZINC000096251930 389056890 /nfs/dbraw/zinc/05/68/90/389056890.db2.gz NPXKKROOQFUBIK-WDEREUQCSA-N 0 3 294.380 0.282 40 0 CCABHN CN(Cc1ccccn1)C(=O)C1=NO[C@]2(C1)CCCNC2 ZINC000306138309 389090266 /nfs/dbraw/zinc/09/02/66/389090266.db2.gz RUSLGJSUCAFACM-HNNXBMFYSA-N 0 3 288.351 0.939 40 0 CCABHN CN(C)C(=O)N1CCN2C[C@H](OCC3CC3)C[C@H]2C1 ZINC000306134736 389090314 /nfs/dbraw/zinc/09/03/14/389090314.db2.gz NWTFFHSNFADDTI-QWHCGFSZSA-N 0 3 267.373 0.853 40 0 CCABHN CN1CCO[C@H]2CN(C(=O)c3ccno3)CC[C@H]2C1 ZINC000247965563 389243164 /nfs/dbraw/zinc/24/31/64/389243164.db2.gz HOWGFDSSVBDTLI-JQWIXIFHSA-N 0 3 265.313 0.467 40 0 CCABHN CN(C)C[C@H]1CN(S(=O)(=O)C2CC2)Cc2cncn21 ZINC000248113540 389243887 /nfs/dbraw/zinc/24/38/87/389243887.db2.gz KWQCYOFYFJLHLM-NSHDSACASA-N 0 3 284.385 0.294 40 0 CCABHN O[C@H]1[C@@H](O)C[C@H]2CCN3Cc4cc5c(cc4[C@H]1[C@H]23)OCO5 ZINC000003650294 285371566 /nfs/dbraw/zinc/37/15/66/285371566.db2.gz VJILFEGOWCJNIK-SUUFQMHISA-N 0 3 289.331 0.829 40 0 CCABHN CCCCN(C)C[C@@H]1OC[C@H](NCc2nccn2C)[C@H]1O ZINC000514289117 390466358 /nfs/dbraw/zinc/46/63/58/390466358.db2.gz OWNCBUUDNMRCPU-KCQAQPDRSA-N 0 3 296.415 0.370 40 0 biogenic,in-vitro CCABHN CS(=O)(=O)[C@H]1[C@@H](c2ccccc2)C1(CN)CN ZINC000218011431 286632113 /nfs/dbraw/zinc/63/21/13/286632113.db2.gz NGKLPCXTNQTFRO-MNOVXSKESA-N 0 3 254.355 0.101 40 0 CCABHN CCOC(=O)C1C(=O)N[C@@H](C(=O)OCC)[C@@H]1C(C)C ZINC000005124389 170068290 /nfs/dbraw/zinc/06/82/90/170068290.db2.gz ZBEUZDNADGQUJO-OPRDCNLKSA-N 0 3 271.313 0.499 40 0 CCABHN Cc1cc(=O)oc2cc(NC(=O)[C@H]3C[C@H](O)CN3)ccc12 ZINC000002517184 544417636 /nfs/dbraw/zinc/41/76/36/544417636.db2.gz PCWCKAVECMRKHV-CMPLNLGQSA-N 0 3 288.303 0.763 40 0 CCABHN CC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1NC(=O)CN ZINC000083318342 260189047 /nfs/dbraw/zinc/18/90/47/260189047.db2.gz JMOMHGOKJCMSLB-NXEZZACHSA-N 0 3 271.361 0.897 40 0 CCABHN CNC(=O)c1cnn2c1nccc2[C@@H]1CCCCN1 ZINC000257239266 277019197 /nfs/dbraw/zinc/01/91/97/277019197.db2.gz HOPZNWUSYDFSRH-JTQLQIEISA-N 0 3 259.313 0.904 40 0 CCABHN CN1C[C@@H](NC(=O)c2ccncc2)[C@H]2OCCC[C@H]2C1 ZINC000097953482 277194135 /nfs/dbraw/zinc/19/41/35/277194135.db2.gz KBPSBFIGVFKZLU-MJBXVCDLSA-N 0 3 275.352 0.921 40 0 CCABHN CNC(=O)c1cnn2c1nccc2[C@H]1CCCCN1 ZINC000257239267 277261929 /nfs/dbraw/zinc/26/19/29/277261929.db2.gz HOPZNWUSYDFSRH-SNVBAGLBSA-N 0 3 259.313 0.904 40 0 CCABHN CC(=O)N(C(C)C)C1CCN(C(=O)[C@H](C)N)CC1 ZINC000079417709 277956386 /nfs/dbraw/zinc/95/63/86/277956386.db2.gz QNGMMRDYIVPUDM-JTQLQIEISA-N 0 3 255.362 0.582 40 0 CCABHN CN(C)CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)N(C)C ZINC000096041501 289170788 /nfs/dbraw/zinc/17/07/88/289170788.db2.gz WSXZRLVLEPMJJS-YNEHKIRRSA-N 0 3 285.388 0.478 40 0 CCABHN COc1ccc(N2CC[C@H](CN)S2(=O)=O)c(OC)c1 ZINC000260778593 328069016 /nfs/dbraw/zinc/06/90/16/328069016.db2.gz RSSFGCUWVVASGV-SNVBAGLBSA-N 0 3 286.353 0.571 40 0 CCABHN CN(C)CCNC(=O)c1ccc(NS(C)(=O)=O)cc1 ZINC000096006249 185063412 /nfs/dbraw/zinc/06/34/12/185063412.db2.gz VPJYLXBTDVWZKI-UHFFFAOYSA-N 0 3 285.369 0.350 40 0 CCABHN CNC(=O)[C@@H]1CCO[C@@H]2CCN(Cc3cnn(C)c3)C[C@H]21 ZINC000096058277 185079277 /nfs/dbraw/zinc/07/92/77/185079277.db2.gz WMWOHYDQGBXMBI-HZSPNIEDSA-N 0 3 292.383 0.393 40 0 CCABHN Cn1cc(C[C@H]2[C@H](O)CCN2Cc2cccnc2)cn1 ZINC000096061620 185082308 /nfs/dbraw/zinc/08/23/08/185082308.db2.gz BVBUCJBBEPGFKO-LSDHHAIUSA-N 0 3 272.352 0.993 40 0 CCABHN CNC(=O)[C@H]1C[C@@H]2CN(Cc3ccncc3)C[C@@H]2N1C ZINC000096182493 349617685 /nfs/dbraw/zinc/61/76/85/349617685.db2.gz GOOUEKHPCWIYFH-MCIONIFRSA-N 0 3 274.368 0.332 40 0 CCABHN CN(C)CCNc1c2c(nc3nnnn31)CCCC2 ZINC000004516990 347996025 /nfs/dbraw/zinc/99/60/25/347996025.db2.gz WNSXABXAZGZTES-UHFFFAOYSA-N 0 3 261.333 0.372 40 0 CCABHN C[C@@H]1C[C@H](C)CN(CCNC(=O)Cc2nonc2N)C1 ZINC000019462562 348062846 /nfs/dbraw/zinc/06/28/46/348062846.db2.gz ZJNZYUSBGRXQOL-AOOOYVTPSA-N 0 3 281.360 0.288 40 0 CCABHN O[C@H]1C[C@@H]2CCN3Cc4cc5c(cc4[C@@H]([C@H]23)[C@@H]1O)OCO5 ZINC000086021269 349337912 /nfs/dbraw/zinc/33/79/12/349337912.db2.gz VJILFEGOWCJNIK-UPQXFOSJSA-N 0 3 289.331 0.829 40 0 biogenic CCABHN CS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)C1(CN)CN ZINC000218394663 351958167 /nfs/dbraw/zinc/95/81/67/351958167.db2.gz FRVLABVWSMUEOP-WDEREUQCSA-N 0 3 272.345 0.240 40 0 CCABHN CCc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@@]2(CN)CO)cc1 ZINC000218402567 351958186 /nfs/dbraw/zinc/95/81/86/351958186.db2.gz VAVKNMQOGSZKHT-IHRRRGAJSA-N 0 3 283.393 0.697 40 0 CCABHN O=C(NC[C@@H]1CC[C@H]2NCCO[C@H]21)c1ccco1 ZINC000247463134 352416260 /nfs/dbraw/zinc/41/62/60/352416260.db2.gz BQSNSVHNVGFPOD-UMNHJUIQSA-N 0 3 250.298 0.776 40 0 CCABHN CN1C[C@@H]2CN(C(=O)C3CCOCC3)CCN2C(C)(C)C1 ZINC000253408603 283207249 /nfs/dbraw/zinc/20/72/49/283207249.db2.gz YIQWELKZOMKYFB-CQSZACIVSA-N 0 3 295.427 0.650 40 0 biogenic,in-vitro CCABHN CO[C@H]1CN(Cc2cnc[nH]2)C[C@@H]1CC(=O)N1CCCC1 ZINC000585276557 359258508 /nfs/dbraw/zinc/25/85/08/359258508.db2.gz PQKRZGMXFAROCC-JSGCOSHPSA-N 0 3 292.383 0.869 40 0 CCABHN COC[C@H]1CN(C)C2(CN(c3ncc(F)cn3)C2)C1 ZINC000585093909 359246626 /nfs/dbraw/zinc/24/66/26/359246626.db2.gz OWOHIBPOPTYWLQ-SNVBAGLBSA-N 0 3 266.320 0.773 40 0 CCABHN COC[C@@]1(CC(N)=O)CN(C2CCCC2)CCO1 ZINC000585275220 359255943 /nfs/dbraw/zinc/25/59/43/359255943.db2.gz AQXNTLJTTIKMFB-CYBMUJFWSA-N 0 3 256.346 0.522 40 0 CCABHN NCC(=O)N1CC[C@@](O)(COc2cccc(F)c2)C1 ZINC000585269486 359255996 /nfs/dbraw/zinc/25/59/96/359255996.db2.gz WIZDWMDJZZDKTC-ZDUSSCGKSA-N 0 3 268.288 0.127 40 0 CCABHN COc1ccc(CN2CCN(C)C[C@@H](C(N)=O)C2)cc1 ZINC000257202221 190010985 /nfs/dbraw/zinc/01/09/85/190010985.db2.gz AKYZMAQMJAKJGT-CYBMUJFWSA-N 0 3 277.368 0.544 40 0 CCABHN CNCC(=O)N1CCOC[C@@H]1CCc1nccnc1C ZINC000257217321 190013690 /nfs/dbraw/zinc/01/36/90/190013690.db2.gz CYLSXDARONCJQB-LBPRGKRZSA-N 0 3 278.356 0.164 40 0 CCABHN NCc1cn(-c2ccccc2C(=O)N2CCOCC2)cn1 ZINC000257229914 190016034 /nfs/dbraw/zinc/01/60/34/190016034.db2.gz FZZDXADLFVNPRY-UHFFFAOYSA-N 0 3 286.335 0.803 40 0 CCABHN CC(C)n1nccc1CN1CCN(C)C[C@H](C(N)=O)C1 ZINC000257269652 190023604 /nfs/dbraw/zinc/02/36/04/190023604.db2.gz MQUHOEWMLBLRER-LBPRGKRZSA-N 0 3 279.388 0.313 40 0 CCABHN CNC(=O)[C@H]1CN(C)CCN(C(=O)Cc2cccs2)C1 ZINC000257275447 190024377 /nfs/dbraw/zinc/02/43/77/190024377.db2.gz NPLFERPUQWWQRW-NSHDSACASA-N 0 3 295.408 0.427 40 0 CCABHN NCc1cc2c(nc1N1CCNC(=O)C1)CCCC2 ZINC000043409491 388868571 /nfs/dbraw/zinc/86/85/71/388868571.db2.gz HLUKRWOJSKYOFQ-UHFFFAOYSA-N 0 3 260.341 0.355 40 0 CCABHN C[C@H](N)C(=O)N1CC[C@@H](NC(=O)OCc2ccccc2)C1 ZINC000079412637 388995885 /nfs/dbraw/zinc/99/58/85/388995885.db2.gz LSCKWUPFKRUCGO-WCQYABFASA-N 0 3 291.351 0.861 40 0 CCABHN CC(=O)N(C[C@@H]1CCCCN1C(=O)[C@H](C)N)C1CC1 ZINC000079417796 388996306 /nfs/dbraw/zinc/99/63/06/388996306.db2.gz WLZQPEZVZSSWKH-GWCFXTLKSA-N 0 3 267.373 0.726 40 0 CCABHN CC(=O)N(C)[C@H]1CCCC[C@@H]1NC(=O)[C@@H](N)C(C)C ZINC000079417923 388997042 /nfs/dbraw/zinc/99/70/42/388997042.db2.gz WPTRVKASVHYJAX-AVGNSLFASA-N 0 3 269.389 0.875 40 0 CCABHN CSc1nccnc1CNC(=O)[C@@H](N)C(C)C ZINC000079435733 388997170 /nfs/dbraw/zinc/99/71/70/388997170.db2.gz SATABWBJTHIRPB-VIFPVBQESA-N 0 3 254.359 0.798 40 0 CCABHN C[C@H]1NC(=O)COC12CCN(Cc1ccncc1)CC2 ZINC000096201480 389051419 /nfs/dbraw/zinc/05/14/19/389051419.db2.gz MXZCEYWGSSIAGJ-GFCCVEGCSA-N 0 3 275.352 0.951 40 0 CCABHN CC(C)CN1C[C@H]2C[C@H](C(=O)N3CCOCC3)[C@@H](C1)O2 ZINC000096253248 389057251 /nfs/dbraw/zinc/05/72/51/389057251.db2.gz RATRTIHHLWVWAM-HZSPNIEDSA-N 0 3 282.384 0.591 40 0 CCABHN CC(C)(C)CC(=O)NC[C@H]1OC[C@@H](NC2CCC2)[C@@H]1O ZINC000096296081 389058830 /nfs/dbraw/zinc/05/88/30/389058830.db2.gz AQTPRLNGAHRLHL-BZPMIXESSA-N 0 3 284.400 0.809 40 0 biogenic,in-vitro CCABHN NCCn1ccn(Cc2cccc(F)c2)c(=O)c1=O ZINC000096517320 389063312 /nfs/dbraw/zinc/06/33/12/389063312.db2.gz BFEAJKVHTZWHIG-UHFFFAOYSA-N 0 3 263.272 0.156 40 0 CCABHN CC(C)(C)OC(=O)N[C@]1(CN)C[C@@H]1CS(C)(=O)=O ZINC000096525610 389064521 /nfs/dbraw/zinc/06/45/21/389064521.db2.gz KNLOGSRVAIWECG-KCJUWKMLSA-N 0 3 278.374 0.273 40 0 CCABHN COC[C@]1(CN)[C@@H](c2ccc(OC)cc2)[C@H]1S(C)(=O)=O ZINC000242437323 389202246 /nfs/dbraw/zinc/20/22/46/389202246.db2.gz BYZSVOQAKOQSBB-BFHYXJOUSA-N 0 3 299.392 0.797 40 0 CCABHN CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@]1(N)CN ZINC000242495762 389202287 /nfs/dbraw/zinc/20/22/87/389202287.db2.gz GPUAUKVOCDONPK-IJLUTSLNSA-N 0 3 288.800 0.897 40 0 CCABHN Cc1cccc(CNC(=O)C(=O)NCCN(C)C)c1 ZINC000242791128 389202720 /nfs/dbraw/zinc/20/27/20/389202720.db2.gz DZTNADCUEWFGGI-UHFFFAOYSA-N 0 3 263.341 0.289 40 0 CCABHN CCS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@]1(CN)CO ZINC000252515210 389264696 /nfs/dbraw/zinc/26/46/96/389264696.db2.gz HWPMWHINFHJELO-XQQFMLRXSA-N 0 3 287.356 0.664 40 0 CCABHN Cc1cn[nH]c1[C@H]1COCCN1C(=O)CCn1ccnc1 ZINC000257302011 389269882 /nfs/dbraw/zinc/26/98/82/389269882.db2.gz SAZGAKGNAPDVNY-GFCCVEGCSA-N 0 3 289.339 0.905 40 0 CCABHN COCC(=O)N[C@H]1[C@H](c2cccs2)NCC[C@@]1(C)O ZINC000514289908 390465825 /nfs/dbraw/zinc/46/58/25/390465825.db2.gz MOHFCZAQBTXCFD-RWMBFGLXSA-N 0 3 284.381 0.665 40 0 biogenic,in-vitro CCABHN COCCn1nnnc1CN1CCN(C2CCCC2)CC1 ZINC000020140212 171027061 /nfs/dbraw/zinc/02/70/61/171027061.db2.gz YKCBZWLOZGURNW-UHFFFAOYSA-N 0 3 294.403 0.380 40 0 CCABHN CC[C@H](CO)NCc1cnc(N2CCCC2)nc1 ZINC000062717797 262303009 /nfs/dbraw/zinc/30/30/09/262303009.db2.gz BNDCZBVTCBZVSU-GFCCVEGCSA-N 0 3 250.346 0.937 40 0 CCABHN c1nc2nc3c(c(N4CCNCC4)n2n1)CCCC3 ZINC000005000458 275076714 /nfs/dbraw/zinc/07/67/14/275076714.db2.gz KQEBBKIXFWJHCT-UHFFFAOYSA-N 0 3 258.329 0.413 40 0 CCABHN CN(C)CCOC(=O)[C@@H]1[C@H]2C[C@H]3OC(=O)[C@H]1[C@H]3C2 ZINC000005352013 276791618 /nfs/dbraw/zinc/79/16/18/276791618.db2.gz CKCBIAGSBBVTDP-QGKZMRNZSA-N 0 3 253.298 0.289 40 0 CCABHN CN1C(=O)CCC[C@@H]2CN(CC(=O)N3CCCC3)CC[C@H]21 ZINC000257229895 277006457 /nfs/dbraw/zinc/00/64/57/277006457.db2.gz FZXAMABLUBIKOO-ZIAGYGMSSA-N 0 3 293.411 0.942 40 0 CCABHN Cc1cc(C)n(-c2cc(N3CCNCC3)ncn2)n1 ZINC000217505544 280428853 /nfs/dbraw/zinc/42/88/53/280428853.db2.gz RMLNZYKROUXZCT-UHFFFAOYSA-N 0 3 258.329 0.689 40 0 CCABHN COc1ccccc1N1CC[C@H](CN)S1(=O)=O ZINC000260784107 328069213 /nfs/dbraw/zinc/06/92/13/328069213.db2.gz UUTJQKWLEJJMIK-SECBINFHSA-N 0 3 256.327 0.562 40 0 CCABHN COCCO[C@@H]1C[C@H]2CN(Cc3nccn3C)CCN2C1 ZINC000096063747 185084762 /nfs/dbraw/zinc/08/47/62/185084762.db2.gz GHCJNXJJPVZIMW-UONOGXRCSA-N 0 3 294.399 0.342 40 0 CCABHN Cn1cc(C[C@H]2[C@@H](O)CCN2Cc2ccccn2)cn1 ZINC000096069943 185085715 /nfs/dbraw/zinc/08/57/15/185085715.db2.gz CJUOCDCZPOOONS-GJZGRUSLSA-N 0 3 272.352 0.993 40 0 CCABHN CN(C)C[C@H]1OC[C@@H]2CCN(S(=O)(=O)C3CC3)C[C@@H]21 ZINC000096083117 282141121 /nfs/dbraw/zinc/14/11/21/282141121.db2.gz ZSFFDHJFTBOOGR-WCFLWFBJSA-N 0 3 288.413 0.377 40 0 CCABHN NC[C@@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1 ZINC000098091925 349653245 /nfs/dbraw/zinc/65/32/45/349653245.db2.gz VXIWZOWWQMRVRF-LLVKDONJSA-N 0 3 295.314 0.946 40 0 CCABHN CN(C)Cc1cc(C[C@@H]2CC[C@H](O)[C@@H](CN(C)C)O2)no1 ZINC000085435911 179062241 /nfs/dbraw/zinc/06/22/41/179062241.db2.gz DETDSBPPPIDWGW-AEGPPILISA-N 0 3 297.399 0.749 40 0 biogenic,in-vitro CCABHN CNC(=O)[C@]1(C)CCCN(Cc2cnn(C)c2)C1 ZINC000019745918 348068600 /nfs/dbraw/zinc/06/86/00/348068600.db2.gz MOCBZENQPCFDTO-CYBMUJFWSA-N 0 3 250.346 0.768 40 0 CCABHN CCOc1cc(N)ccc1C(=O)NC[C@@H]1CNCCO1 ZINC000034125390 348148891 /nfs/dbraw/zinc/14/88/91/348148891.db2.gz FKGJGKAWROUGCH-NSHDSACASA-N 0 3 279.340 0.386 40 0 in-vitro CCABHN NC[C@]1(CO)C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000217999748 303430591 /nfs/dbraw/zinc/43/05/91/303430591.db2.gz MBMASDBMXQUWKW-QWRGUYRKSA-N 0 3 275.757 0.823 40 0 CCABHN CN(Cc1ccccn1)C(=O)[C@@H]1CN[C@@H]2CCO[C@@H]2C1 ZINC000306131082 354173110 /nfs/dbraw/zinc/17/31/10/354173110.db2.gz JWAVHPRIXQPIOP-IACUBPJLSA-N 0 3 275.352 0.807 40 0 CCABHN CN(C)C[C@H]1CCn2nccc2CN1Cc1cnn(C)c1 ZINC000585098375 359247749 /nfs/dbraw/zinc/24/77/49/359247749.db2.gz XEHGKUDYGWVHHY-CQSZACIVSA-N 0 3 288.399 0.953 40 0 CCABHN CN(C)[C@H]1CN(Cc2ccc(OCCCO)cc2)C[C@@H]1O ZINC000585269618 359256114 /nfs/dbraw/zinc/25/61/14/359256114.db2.gz CCWMDBCFYRFPIU-HOTGVXAUSA-N 0 3 294.395 0.555 40 0 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CC(=O)N(C1CC1)[C@H]1CCCC[C@H]1NC(=O)CN ZINC000079417478 277968768 /nfs/dbraw/zinc/96/87/68/277968768.db2.gz UYGZFZAHCYTKKM-NEPJUHHUSA-N 0 3 253.346 0.383 40 0 CCABHN Cn1c(=O)cc(C(F)(F)F)nc1N1CCC[C@H](N)C1 ZINC000096516796 279303369 /nfs/dbraw/zinc/30/33/69/279303369.db2.gz RCILYVNEWMGULT-ZETCQYMHSA-N 0 3 276.262 0.727 40 0 CCABHN CN1C[C@@H](NC(=O)c2ccnnc2)[C@H]2OCCC[C@H]2C1 ZINC000096040665 185069173 /nfs/dbraw/zinc/06/91/73/185069173.db2.gz MTTFIYJGRSJFEK-XQQFMLRXSA-N 0 3 276.340 0.316 40 0 CCABHN CN(C)Cc1cc(=O)n2c(n1)CN(CC1CC1)CCC2 ZINC000096059569 185081695 /nfs/dbraw/zinc/08/16/95/185081695.db2.gz PIXFVGJSOSDYPF-UHFFFAOYSA-N 0 3 276.384 0.921 40 0 CCABHN CN(C)C(=O)N1CC[C@@H](N(C)C)[C@@H]1Cc1cnn(C)c1 ZINC000096061722 185082971 /nfs/dbraw/zinc/08/29/71/185082971.db2.gz NNYWXDGVUNLLRW-OLZOCXBDSA-N 0 3 279.388 0.649 40 0 CCABHN CC(C)NC(=O)[C@]12COC[C@H]1CN(Cc1cnn(C)c1)C2 ZINC000096110018 185100140 /nfs/dbraw/zinc/10/01/40/185100140.db2.gz HZRVAVGQYLSWNJ-UKRRQHHQSA-N 0 3 292.383 0.393 40 0 CCABHN O=C1C[C@H](NCCc2c[nH]cn2)C(=O)N1c1ccccc1 ZINC000017009223 348051847 /nfs/dbraw/zinc/05/18/47/348051847.db2.gz SVTSOEYXMAJPLO-ZDUSSCGKSA-N 0 3 284.319 0.874 40 0 CCABHN CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H](N)[C@H]1N ZINC000022861170 348082891 /nfs/dbraw/zinc/08/28/91/348082891.db2.gz AIOJNMKYPYMIQY-GHEKHTLGSA-N 0 3 280.324 0.127 40 0 CCABHN O=C(CCN[C@@H]1CCS(=O)(=O)C1)OCC(F)(F)F ZINC000032501433 348134069 /nfs/dbraw/zinc/13/40/69/348134069.db2.gz LLAUQFHFBXKBKT-SSDOTTSWSA-N 0 3 289.275 0.259 40 0 CCABHN CN(C[C@H]1CCCN1C(=O)OC(C)(C)C)C(=O)CN ZINC000079390802 349174706 /nfs/dbraw/zinc/17/47/06/349174706.db2.gz WZWFOLISWWQXKZ-SNVBAGLBSA-N 0 3 271.361 0.803 40 0 CCABHN C[C@H]1CN(C(=O)CN)CCN1C(=O)OC(C)(C)C ZINC000079419980 349175789 /nfs/dbraw/zinc/17/57/89/349175789.db2.gz OQCIUQPEPIGXIT-VIFPVBQESA-N 0 3 257.334 0.413 40 0 CCABHN Cc1ccc(S(=O)(=O)N2CC3(CCN3)C2)cc1 ZINC000216646488 351943436 /nfs/dbraw/zinc/94/34/36/351943436.db2.gz LSCPFHZHQQBEQT-UHFFFAOYSA-N 0 3 252.339 0.731 40 0 CCABHN Cc1ccc([C@H]2[C@H](S(C)(=O)=O)C2(CN)CN)cc1 ZINC000218248430 351956227 /nfs/dbraw/zinc/95/62/27/351956227.db2.gz VKAOSVPKJPLVCJ-RYUDHWBXSA-N 0 3 268.382 0.409 40 0 CCABHN CCS(=O)(=O)[C@H]1[C@H](c2ccc(F)cc2)[C@@]1(CN)CO ZINC000218475678 351958788 /nfs/dbraw/zinc/95/87/88/351958788.db2.gz VEZNRSUETMFNOP-RWMBFGLXSA-N 0 3 287.356 0.664 40 0 CCABHN CCS(=O)(=O)[C@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(N)CN ZINC000218553329 351960000 /nfs/dbraw/zinc/96/00/00/351960000.db2.gz GPUAUKVOCDONPK-WOPDTQHZSA-N 0 3 288.800 0.897 40 0 CCABHN CCN(C(C)=O)[C@@H]1CCCN(C(=O)[C@@H](N)C(C)C)C1 ZINC000079417952 284263030 /nfs/dbraw/zinc/26/30/30/284263030.db2.gz BDDXTFXJTCXMQO-OLZOCXBDSA-N 0 3 269.389 0.829 40 0 CCABHN FC(F)Cn1cc(CNCCCN2CCOCC2)cn1 ZINC000256053589 190004755 /nfs/dbraw/zinc/00/47/55/190004755.db2.gz SAUDRCDASVKXOS-UHFFFAOYSA-N 0 3 288.342 0.960 40 0 CCABHN CNC(=O)[C@H]1CN(C)CCN(Cc2ccnn2C(C)C)C1 ZINC000257218525 190013637 /nfs/dbraw/zinc/01/36/37/190013637.db2.gz DDLCADNXBVJIGF-ZDUSSCGKSA-N 0 3 293.415 0.574 40 0 CCABHN Cc1cccc(CN2CCN(C)C[C@@H](C(=O)N(C)C)C2)n1 ZINC000257225294 190015637 /nfs/dbraw/zinc/01/56/37/190015637.db2.gz FFQQNFGSHVKANT-CQSZACIVSA-N 0 3 290.411 0.842 40 0 CCABHN CN(C)C[C@@]1(O)CCN(C(=O)c2n[nH]c3ccccc32)C1 ZINC000257232774 190017056 /nfs/dbraw/zinc/01/70/56/190017056.db2.gz GMIQTJORMXWXPK-HNNXBMFYSA-N 0 3 288.351 0.702 40 0 CCABHN CNCC(=O)N1CCC[C@H]1c1nccnc1-n1ccnc1 ZINC000257252267 190020739 /nfs/dbraw/zinc/02/07/39/190020739.db2.gz JUDZKZQQUPNEDF-NSHDSACASA-N 0 3 286.339 0.545 40 0 CCABHN COc1cccc(O[C@H]2CCN(C(=O)CN)CC[C@@H]2O)c1 ZINC000257245785 190018955 /nfs/dbraw/zinc/01/89/55/190018955.db2.gz IRBMARROBGEPJM-KBPBESRZSA-N 0 3 294.351 0.385 40 0 CCABHN CN1CCN(Cc2ccc(F)c(F)c2)C[C@@H](C(N)=O)C1 ZINC000257270870 190024246 /nfs/dbraw/zinc/02/42/46/190024246.db2.gz MVZNQIZYPZCIPP-NSHDSACASA-N 0 3 283.322 0.814 40 0 CCABHN CN(C)CC(=O)N1CCC[C@H]1c1nccc(CN(C)C)n1 ZINC000257298531 190029804 /nfs/dbraw/zinc/02/98/04/190029804.db2.gz RMCZJQPBUMIXNO-ZDUSSCGKSA-N 0 3 291.399 0.763 40 0 CCABHN Cc1cccc(CN2CCN(C)C[C@@H](C(N)=O)C2)n1 ZINC000257310502 190031962 /nfs/dbraw/zinc/03/19/62/190031962.db2.gz UFHRPRYVWOHSFP-GFCCVEGCSA-N 0 3 262.357 0.239 40 0 CCABHN Cc1noc(C)c1CC(=O)N1C[C@@H](O)[C@H](N2CCCC2)C1 ZINC000257329838 190034601 /nfs/dbraw/zinc/03/46/01/190034601.db2.gz XLTFPEKMLHIJJU-ZIAGYGMSSA-N 0 3 293.367 0.501 40 0 CCABHN COCCN1CCC2(CN(C(=O)[C@@H]3CCOC3)C2)C1 ZINC000096202482 256822487 /nfs/dbraw/zinc/82/24/87/256822487.db2.gz XWMOUUXCVWNGJH-GFCCVEGCSA-N 0 3 268.357 0.204 40 0 CCABHN CC(C)n1cc(S(=O)(=O)N2CCCNCC2)cn1 ZINC000072209961 388959455 /nfs/dbraw/zinc/95/94/55/388959455.db2.gz HZARGZUOWTZRQQ-UHFFFAOYSA-N 0 3 272.374 0.448 40 0 CCABHN NCC(=O)NCCc1nc(-c2ccccc2F)no1 ZINC000072220505 388960542 /nfs/dbraw/zinc/96/05/42/388960542.db2.gz IBCUULDYWILJSV-UHFFFAOYSA-N 0 3 264.260 0.493 40 0 CCABHN NCC(=O)NCc1nc(-c2ccccc2F)no1 ZINC000072220472 388960709 /nfs/dbraw/zinc/96/07/09/388960709.db2.gz OMLPQUSFMCAXLJ-UHFFFAOYSA-N 0 3 250.233 0.451 40 0 CCABHN CC(C)N[C@@H]1CO[C@H](CNC(=O)C2CCCC2)[C@H]1O ZINC000077264010 388988741 /nfs/dbraw/zinc/98/87/41/388988741.db2.gz YLMVZGDOTFUFTB-UPJWGTAASA-N 0 3 270.373 0.419 40 0 biogenic,in-vitro CCABHN CCN(C[C@@H]1CCCCN1C(=O)[C@H](C)N)C(C)=O ZINC000079417635 388996042 /nfs/dbraw/zinc/99/60/42/388996042.db2.gz ARVOQQDAAFJHFV-JQWIXIFHSA-N 0 3 255.362 0.583 40 0 CCABHN CC(C)N1CCc2nnc(COc3cncnc3)n2CC1 ZINC000096259207 389057936 /nfs/dbraw/zinc/05/79/36/389057936.db2.gz MQZDTFDHPVRYAL-UHFFFAOYSA-N 0 3 288.355 0.914 40 0 CCABHN O=C(NC[C@H]1OC[C@@H](NC2CCC2)[C@@H]1O)c1ccncc1 ZINC000096296131 389059068 /nfs/dbraw/zinc/05/90/68/389059068.db2.gz WXBUCKRUNNNQGE-MCIONIFRSA-N 0 3 291.351 0.082 40 0 biogenic,in-vitro CCABHN CN(C)c1nccc(C2CCN(CCO)CC2)n1 ZINC000205698813 389130330 /nfs/dbraw/zinc/13/03/30/389130330.db2.gz QXFNJBWRYMOTBY-UHFFFAOYSA-N 0 3 250.346 0.714 40 0 CCABHN COC[C@]1(CN)C[C@H]1S(=O)(=O)c1ccccc1 ZINC000217978552 389135452 /nfs/dbraw/zinc/13/54/52/389135452.db2.gz NWFHAWKLBKPZNX-VXGBXAGGSA-N 0 3 255.339 0.824 40 0 CCABHN CCOc1ccccc1N1CC[C@@H](CN)S1(=O)=O ZINC000222541615 389142031 /nfs/dbraw/zinc/14/20/31/389142031.db2.gz WCSRJHOHURGQRT-JTQLQIEISA-N 0 3 270.354 0.953 40 0 CCABHN COc1cccc(CN2CC[C@@H](CN)S2(=O)=O)c1 ZINC000222538710 389142034 /nfs/dbraw/zinc/14/20/34/389142034.db2.gz LNUCLJJBPUWVAJ-LBPRGKRZSA-N 0 3 270.354 0.558 40 0 CCABHN CS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@]1(CN)CO ZINC000252514579 389264659 /nfs/dbraw/zinc/26/46/59/389264659.db2.gz CWZBZKGEOPPSMZ-TUAOUCFPSA-N 0 3 273.329 0.274 40 0 CCABHN COCC(=O)N[C@H]1[C@H](c2ccccc2)NCC[C@@]1(C)O ZINC000514290370 390467469 /nfs/dbraw/zinc/46/74/69/390467469.db2.gz YZQPUVWNCQEXCP-SOUVJXGZSA-N 0 3 278.352 0.603 40 0 biogenic,in-vitro CCABHN CC(=O)N(C)C[C@H]1CCCCN1C(=O)[C@@H](N)C(C)C ZINC000079417899 177486095 /nfs/dbraw/zinc/48/60/95/177486095.db2.gz SDRROVCJKTTXHJ-OLZOCXBDSA-N 0 3 269.389 0.829 40 0 CCABHN CN(C)CCNC(=O)C(=O)NCc1cccs1 ZINC000009909999 260038100 /nfs/dbraw/zinc/03/81/00/260038100.db2.gz OJRCZWDLXPSTIE-UHFFFAOYSA-N 0 3 255.343 0.042 40 0 CCABHN CNCC(=O)N1CCC[C@@H]1c1nccc(CN(C)C)n1 ZINC000257234326 277020399 /nfs/dbraw/zinc/02/03/99/277020399.db2.gz GTAFLPYIARNRTP-GFCCVEGCSA-N 0 3 277.372 0.421 40 0 CCABHN CNC(=O)[C@@H]1CN(C)CCN(Cc2ccc(OC)cc2)C1 ZINC000257312230 277245603 /nfs/dbraw/zinc/24/56/03/277245603.db2.gz UMYBKRXXPAYUIB-CQSZACIVSA-N 0 3 291.395 0.805 40 0 CCABHN CC(=O)N(C(C)C)C1CCC(NC(=O)CN)CC1 ZINC000079417387 277956311 /nfs/dbraw/zinc/95/63/11/277956311.db2.gz FUOVQPPWKAUPFM-UHFFFAOYSA-N 0 3 255.362 0.629 40 0 CCABHN CC(=O)N(C[C@H]1CCCN(C(=O)[C@H](C)N)C1)C(C)C ZINC000079417718 277974261 /nfs/dbraw/zinc/97/42/61/277974261.db2.gz QQFQPOLQBSCQJF-AAEUAGOBSA-N 0 3 269.389 0.829 40 0 CCABHN CC1(C)OC[C@@H]([C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]2N)O1 ZINC000057678754 278417283 /nfs/dbraw/zinc/41/72/83/278417283.db2.gz SHQAHGPRANRAGI-WLRJLXCNSA-N 0 3 259.302 0.342 40 0 in-vitro CCABHN CCS(=O)(=O)[C@H]1[C@H](c2ccccc2)C1(CN)CN ZINC000218023852 280029041 /nfs/dbraw/zinc/02/90/41/280029041.db2.gz KHBDGLZRRXTTKR-RYUDHWBXSA-N 0 3 268.382 0.491 40 0 CCABHN COC[C@]1(CN)[C@H](c2ccc(OC)cc2)[C@@H]1S(C)(=O)=O ZINC000218072736 293287336 /nfs/dbraw/zinc/28/73/36/293287336.db2.gz BYZSVOQAKOQSBB-HZSPNIEDSA-N 0 3 299.392 0.797 40 0 CCABHN CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H](N)[C@@H]1N ZINC000022861178 327931655 /nfs/dbraw/zinc/93/16/55/327931655.db2.gz AIOJNMKYPYMIQY-ARFNZGECSA-N 0 3 280.324 0.127 40 0 CCABHN COc1ccc(N2CC[C@H](CN)S2(=O)=O)cc1OC ZINC000260778142 328068984 /nfs/dbraw/zinc/06/89/84/328068984.db2.gz RDFBKHYLNYMLSY-SNVBAGLBSA-N 0 3 286.353 0.571 40 0 CCABHN CCCNc1ncc(CNCCOCCO)cn1 ZINC000062717712 333176152 /nfs/dbraw/zinc/17/61/52/333176152.db2.gz CSIPRMKFNOVGSP-UHFFFAOYSA-N 0 3 254.334 0.397 40 0 CCABHN CC[C@@H](C)N1CCN(c2nccc(CO)n2)CC1 ZINC000450854672 529357066 /nfs/dbraw/zinc/35/70/66/529357066.db2.gz DXNISCBDMPGLMK-LLVKDONJSA-N 0 3 250.346 0.889 40 0 CCABHN CCN(CC)CCCN(C=O)[C@@H]1CCS(=O)(=O)C1 ZINC000217398774 567167831 /nfs/dbraw/zinc/16/78/31/567167831.db2.gz FOFHPPZEJACNQZ-GFCCVEGCSA-N 0 3 276.402 0.364 40 0 CCABHN CCCC[C@@H](N)C(=O)N[C@H](CCSC)C(N)=O ZINC000001579633 347957197 /nfs/dbraw/zinc/95/71/97/347957197.db2.gz PFGYKBINIQIUDT-RKDXNWHRSA-N 0 3 261.391 0.227 40 0 CCABHN Cn1c(=O)c2ccc([C@@H]3CCCCN3)nc2n(C)c1=O ZINC000019695575 348067388 /nfs/dbraw/zinc/06/73/88/348067388.db2.gz FHYAWLYQJWHDBG-JTQLQIEISA-N 0 3 274.324 0.447 40 0 CCABHN NC(=O)[C@]1(NCc2ccccc2)CN2CCC1CC2 ZINC000037941351 348220708 /nfs/dbraw/zinc/22/07/08/348220708.db2.gz MUWWLWQIZDURKD-HNNXBMFYSA-N 0 3 259.353 0.726 40 0 CCABHN CN(C)CCNC(=O)c1cccc(S(=O)(=O)N(C)C)c1 ZINC000041318792 348250930 /nfs/dbraw/zinc/25/09/30/348250930.db2.gz FRONWDUIOHSGEE-UHFFFAOYSA-N 0 3 299.396 0.228 40 0 CCABHN CC[C@H](C)[C@@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)[O-] ZINC000050026813 348463595 /nfs/dbraw/zinc/46/35/95/348463595.db2.gz FMIIKPHLJKUXGE-LPEHRKFASA-N 0 3 259.350 0.058 40 0 endogenous,in-vitro CCABHN COc1ccc([C@@H]2[C@H](S(C)(=O)=O)C2(CN)CN)cc1 ZINC000218070935 351954415 /nfs/dbraw/zinc/95/44/15/351954415.db2.gz XGTNOLHTYVEFJO-NEPJUHHUSA-N 0 3 284.381 0.109 40 0 CCABHN COC[C@]1(CN)[C@@H](c2cccc(F)c2)[C@@H]1S(C)(=O)=O ZINC000218497704 351959205 /nfs/dbraw/zinc/95/92/05/351959205.db2.gz VAVRQHQMYBAXIR-RWMBFGLXSA-N 0 3 287.356 0.928 40 0 CCABHN CS(=O)(=O)N1CC[C@]2(c3ccccc3)CCNC[C@@H]12 ZINC000247537158 352419148 /nfs/dbraw/zinc/41/91/48/352419148.db2.gz QVSSKRKGXGIPSJ-KGLIPLIRSA-N 0 3 280.393 0.952 40 0 CCABHN CN1C[C@@H]2COCCN2C2(CN(C3CCCC3)C2)C1 ZINC000604381919 363193622 /nfs/dbraw/zinc/19/36/22/363193622.db2.gz VHAPFINMQOVCTM-CQSZACIVSA-N 0 3 265.401 0.630 40 0 biogenic,in-vitro CCABHN CN(Cc1ccccn1)C(=O)C1=NO[C@@]2(C1)CCCNC2 ZINC000306138310 354172556 /nfs/dbraw/zinc/17/25/56/354172556.db2.gz RUSLGJSUCAFACM-OAHLLOKOSA-N 0 3 288.351 0.939 40 0 CCABHN CNC(=O)c1cnn2c1nccc2C1CCN(C)CC1 ZINC000585180126 359255349 /nfs/dbraw/zinc/25/53/49/359255349.db2.gz GQWWKYSKMOSPHX-UHFFFAOYSA-N 0 3 273.340 0.898 40 0 CCABHN CO[C@]1(COc2ccccc2)CCN(C(=O)CN)C1 ZINC000585269504 359256483 /nfs/dbraw/zinc/25/64/83/359256483.db2.gz XJXSRCUNUQBTTG-CQSZACIVSA-N 0 3 264.325 0.642 40 0 CCABHN CO[C@@H]1CC[C@@H](N(C)C(=O)/C=C/CN(C)C)[C@H]1O ZINC000585290490 359261618 /nfs/dbraw/zinc/26/16/18/359261618.db2.gz WYEJYXLDCFXLBN-BYNAWZOMSA-N 0 3 256.346 0.101 40 0 CCABHN CO[C@H]1CN(C(=O)/C=C/CN(C)C)C[C@@H]1CC(=O)N(C)C ZINC000585290320 359262072 /nfs/dbraw/zinc/26/20/72/359262072.db2.gz UYONDFRFIIDPNU-XKZLPGLHSA-N 0 3 297.399 0.056 40 0 CCABHN Cc1c[nH]c([C@@H]2COCCN2C(=O)C2(N)CCCC2)n1 ZINC000257274847 291618883 /nfs/dbraw/zinc/61/88/83/291618883.db2.gz NMWMLVRXPIFADM-NSHDSACASA-N 0 3 278.356 0.890 40 0 CCABHN CCn1ccc(CNCCCN2CCOCC2)n1 ZINC000256050881 190002920 /nfs/dbraw/zinc/00/29/20/190002920.db2.gz GWBRQPGLDSMISL-UHFFFAOYSA-N 0 3 252.362 0.715 40 0 CCABHN CC(C)c1nnc(CCC(=O)N2C[C@@H](O)[C@H](N(C)C)C2)o1 ZINC000257216419 190014063 /nfs/dbraw/zinc/01/40/63/190014063.db2.gz CUMIQIOBQSXNFR-GHMZBOCLSA-N 0 3 296.371 0.259 40 0 CCABHN Cc1n[nH]c(C)c1CC(=O)N1C[C@@H](O)[C@H](N2CCCC2)C1 ZINC000257224859 190015239 /nfs/dbraw/zinc/01/52/39/190015239.db2.gz FDSLSJCVGAUHTG-ZIAGYGMSSA-N 0 3 292.383 0.237 40 0 CCABHN NCc1cnn(-c2ccccc2C(=O)N2CCOCC2)c1 ZINC000257246104 190019243 /nfs/dbraw/zinc/01/92/43/190019243.db2.gz ISMUGALMDBUVBM-UHFFFAOYSA-N 0 3 286.335 0.803 40 0 CCABHN CCCn1ccc(C(=O)N2C[C@@H](O)[C@H](N(C)C)C2)n1 ZINC000257252050 190019850 /nfs/dbraw/zinc/01/98/50/190019850.db2.gz JTIZZPIVZHDVIR-VXGBXAGGSA-N 0 3 266.345 0.040 40 0 CCABHN C[C@]1(O)CN(CCC(N)=O)CC[C@@H]1Oc1ccccc1 ZINC000257267619 190023135 /nfs/dbraw/zinc/02/31/35/190023135.db2.gz MIBSDQQQSUVHMK-ZFWWWQNUSA-N 0 3 278.352 0.766 40 0 CCABHN Cc1cc(-c2cnn(CCO)c2[C@@H]2CNCCO2)on1 ZINC000257265247 190023393 /nfs/dbraw/zinc/02/33/93/190023393.db2.gz LXVUMNDZEGGTDA-LBPRGKRZSA-N 0 3 278.312 0.500 40 0 CCABHN C[C@]1(O)CN(C(=O)CN)CC[C@@H]1Oc1cccc(F)c1 ZINC000257314974 190032411 /nfs/dbraw/zinc/03/24/11/190032411.db2.gz UZIZYBABRBEKDL-JSGCOSHPSA-N 0 3 282.315 0.515 40 0 CCABHN COc1ccccc1CC(=O)N1CC[C@@](O)(CN(C)C)C1 ZINC000257337541 190035984 /nfs/dbraw/zinc/03/59/84/190035984.db2.gz YTFCVKZGKWOGMM-MRXNPFEDSA-N 0 3 292.379 0.763 40 0 CCABHN COC[C@@]1(CN)C[C@H]1S(=O)(=O)c1ccccc1 ZINC000217978469 285323367 /nfs/dbraw/zinc/32/33/67/285323367.db2.gz NWFHAWKLBKPZNX-NEPJUHHUSA-N 0 3 255.339 0.824 40 0 CCABHN [NH3+]C1CCN(c2nc(C(F)(F)F)cc(=O)[n-]2)CC1 ZINC000057342871 388933551 /nfs/dbraw/zinc/93/35/51/388933551.db2.gz PXPAEXUNUBBLMU-UHFFFAOYSA-N 0 3 262.235 0.716 40 0 CCABHN C[C@H](N)C(=O)NC[C@H]1CCCN1C(=O)OC(C)(C)C ZINC000079391181 388995171 /nfs/dbraw/zinc/99/51/71/388995171.db2.gz QAYJKDJDNVAKAG-VHSXEESVSA-N 0 3 271.361 0.849 40 0 CCABHN C[C@H](N)C(=O)N(CC(=O)c1nccs1)C1CC1 ZINC000079436355 388996853 /nfs/dbraw/zinc/99/68/53/388996853.db2.gz IGUUAAVMWVODLI-ZETCQYMHSA-N 0 3 253.327 0.664 40 0 CCABHN C[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)CN ZINC000079419987 388997187 /nfs/dbraw/zinc/99/71/87/388997187.db2.gz FAGSXCQYWCGBOP-VIFPVBQESA-N 0 3 257.334 0.413 40 0 CCABHN C[C@H]1CN(C(=O)OCc2ccccc2)CCN1C(=O)CN ZINC000079418559 388997334 /nfs/dbraw/zinc/99/73/34/388997334.db2.gz UMPNJHZLTUCHOY-LBPRGKRZSA-N 0 3 291.351 0.815 40 0 CCABHN Cc1noc(C)c1CNC[C@H]1Cn2nncc2CO1 ZINC000096199126 389050496 /nfs/dbraw/zinc/05/04/96/389050496.db2.gz IAKNZZQUKDBERW-NSHDSACASA-N 0 3 263.301 0.572 40 0 CCABHN Cc1nc(CN2CCOC[C@@]3(CNCCO3)C2)cs1 ZINC000096229555 389054132 /nfs/dbraw/zinc/05/41/32/389054132.db2.gz SWOOGQXWCSXYCU-CYBMUJFWSA-N 0 3 283.397 0.642 40 0 CCABHN CCS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@]1(N)CN ZINC000242538943 389201981 /nfs/dbraw/zinc/20/19/81/389201981.db2.gz JIXGMOXYSCHMHC-IJLUTSLNSA-N 0 3 254.355 0.243 40 0 CCABHN COC[C@]1(CN)[C@@H](c2ccccc2)[C@H]1S(C)(=O)=O ZINC000242464122 389202316 /nfs/dbraw/zinc/20/23/16/389202316.db2.gz DWMANUWJDSFGGD-YNEHKIRRSA-N 0 3 269.366 0.789 40 0 CCABHN CCS(=O)(=O)[C@@H]1[C@H](c2ccc(C)cc2)[C@]1(CN)CO ZINC000242620219 389202867 /nfs/dbraw/zinc/20/28/67/389202867.db2.gz PYTQDOJNELBUHW-MJBXVCDLSA-N 0 3 283.393 0.833 40 0 CCABHN CCc1ccc([C@@H]2[C@H](S(=O)(=O)CC)[C@]2(N)CN)cc1 ZINC000252515107 389264840 /nfs/dbraw/zinc/26/48/40/389264840.db2.gz HBZQZJJTIIEXSH-RDBSUJKOSA-N 0 3 282.409 0.806 40 0 CCABHN CN(C)CCNC(=O)C(=O)Nc1ccc(N(C)C)cc1 ZINC000005251559 170080095 /nfs/dbraw/zinc/08/00/95/170080095.db2.gz YEVNRIMKGQGXQV-UHFFFAOYSA-N 0 3 278.356 0.369 40 0 CCABHN CCSc1ncc(CNCCOCCO)cn1 ZINC000062717319 262298922 /nfs/dbraw/zinc/29/89/22/262298922.db2.gz ICQLDCKUPAWVLP-UHFFFAOYSA-N 0 3 257.359 0.687 40 0 CCABHN COC[C@]1(CN)C[C@@H]1S(=O)(=O)c1ccccc1 ZINC000217978394 277269193 /nfs/dbraw/zinc/26/91/93/277269193.db2.gz NWFHAWKLBKPZNX-NWDGAFQWSA-N 0 3 255.339 0.824 40 0 CCABHN COc1cccc(N2CC[C@H](CN)S2(=O)=O)c1 ZINC000260766206 328067360 /nfs/dbraw/zinc/06/73/60/328067360.db2.gz JGKBVSSAFLVQQD-LLVKDONJSA-N 0 3 256.327 0.562 40 0 CCABHN COCCN1CCc2ncc(CN3CCOCC3)n2CC1 ZINC000096067904 185085334 /nfs/dbraw/zinc/08/53/34/185085334.db2.gz UXLAFDSKAJRLIF-UHFFFAOYSA-N 0 3 294.399 0.220 40 0 CCABHN CS(=O)(=O)N[C@@H]1CCO[C@]2(CCN(C3CCC3)C2)C1 ZINC000096107911 349618164 /nfs/dbraw/zinc/61/81/64/349618164.db2.gz HGZDAZRNBIXILG-DGCLKSJQSA-N 0 3 288.413 0.712 40 0 CCABHN CCc1noc(-c2cncnc2N2CCNCC2)n1 ZINC000096517312 349619806 /nfs/dbraw/zinc/61/98/06/349619806.db2.gz AAXCHGKJRCYCTM-UHFFFAOYSA-N 0 3 260.301 0.499 40 0 CCABHN CCNc1ncc(CNCCSc2nnnn2C)cn1 ZINC000062717541 348669128 /nfs/dbraw/zinc/66/91/28/348669128.db2.gz CZBOGKJFRCFIQR-UHFFFAOYSA-N 0 3 294.388 0.314 40 0 CCABHN CCN1C(=O)C2C(=O)N(C)[C@H](c3ccccc3)[C@@H]2C1=O ZINC000140530923 350451689 /nfs/dbraw/zinc/45/16/89/350451689.db2.gz DCDGLFZWAKVRLD-GRYCIOLGSA-N 0 3 272.304 0.821 40 0 CCABHN CCS(=O)(=O)[C@H]1[C@@H](c2ccccc2)[C@@]1(N)CN ZINC000218024797 351953615 /nfs/dbraw/zinc/95/36/15/351953615.db2.gz JIXGMOXYSCHMHC-WOPDTQHZSA-N 0 3 254.355 0.243 40 0 CCABHN CCS(=O)(=O)[C@H]1[C@@H](c2ccc(F)cc2)[C@@]1(N)CN ZINC000218614342 351959944 /nfs/dbraw/zinc/95/99/44/351959944.db2.gz YWTDIBYTBKXINR-WOPDTQHZSA-N 0 3 272.345 0.382 40 0 CCABHN CN1Cc2cncn2[C@@H](COCC(=O)N2CCCC2)C1 ZINC000247961202 283255842 /nfs/dbraw/zinc/25/58/42/283255842.db2.gz DVCHMONFONRBJD-CYBMUJFWSA-N 0 3 278.356 0.509 40 0 CCABHN C[C@@H]1C[C@@H]1C(=O)N1Cc2ccnn2[C@H](CN(C)C)C1 ZINC000585095432 359247627 /nfs/dbraw/zinc/24/76/27/359247627.db2.gz XQNNNUSUPLOPDR-RTXFEEFZSA-N 0 3 262.357 0.984 40 0 CCABHN OC[C@H]1CCn2nccc2CN1C1CCOCC1 ZINC000585098154 359247939 /nfs/dbraw/zinc/24/79/39/359247939.db2.gz VDIDAKWMKDHOPX-CYBMUJFWSA-N 0 3 251.330 0.629 40 0 CCABHN CO[C@H]1CCN(C(=O)/C=C/CN(C)C)C[C@@]12CCCO2 ZINC000585290028 359261998 /nfs/dbraw/zinc/26/19/98/359261998.db2.gz QAJZZTIDAROLCP-VZFYUFDISA-N 0 3 282.384 0.901 40 0 CCABHN CN(C)C[C@]1(O)CCN(C(=O)Cc2ccncc2)C1 ZINC000257292387 190027913 /nfs/dbraw/zinc/02/79/13/190027913.db2.gz QLFUXMZUJHYWJD-CQSZACIVSA-N 0 3 263.341 0.149 40 0 CCABHN CCc1noc(CCC(=O)N2CC[C@@](O)(CN(C)C)C2)n1 ZINC000257301644 190030184 /nfs/dbraw/zinc/03/01/84/190030184.db2.gz RZFRPGCACSZCOW-CQSZACIVSA-N 0 3 296.371 0.090 40 0 CCABHN CCc1nc(C)c(CN2CC[C@@H]3NC(=O)CO[C@H]3CC2)[nH]1 ZINC000257341013 190037195 /nfs/dbraw/zinc/03/71/95/190037195.db2.gz ZILWNGYULCVBFP-AAEUAGOBSA-N 0 3 292.383 0.760 40 0 CCABHN Cn1ncc2c1nc(Cl)nc2N1CCNCC1 ZINC000038580491 388850917 /nfs/dbraw/zinc/85/09/17/388850917.db2.gz XQGRIOGGYYAWNX-UHFFFAOYSA-N 0 3 252.709 0.426 40 0 CCABHN CCCn1cc(S(=O)(=O)N2CCCNCC2)cn1 ZINC000072209962 388960116 /nfs/dbraw/zinc/96/01/16/388960116.db2.gz FNJDAWXMNJEUDA-UHFFFAOYSA-N 0 3 272.374 0.277 40 0 CCABHN CC(C)n1cc(Cl)nc(N2CCNCC2)c1=O ZINC000062714161 388938810 /nfs/dbraw/zinc/93/88/10/388938810.db2.gz XILVWPCJUYZXDQ-UHFFFAOYSA-N 0 3 256.737 0.887 40 0 CCABHN c1nc(N2CCCC2)ncc1CNCCN1CCOCC1 ZINC000062718497 388939520 /nfs/dbraw/zinc/93/95/20/388939520.db2.gz BAXJNXSFYYVWRH-UHFFFAOYSA-N 0 3 291.399 0.499 40 0 CCABHN C[C@H](N)C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000079409443 388996146 /nfs/dbraw/zinc/99/61/46/388996146.db2.gz NYTITAFHEWPAIL-IUCAKERBSA-N 0 3 257.334 0.459 40 0 CCABHN CCN(CC1CCN(C(=O)[C@H](C)N)CC1)C(C)=O ZINC000079417655 388996183 /nfs/dbraw/zinc/99/61/83/388996183.db2.gz OJUSYLLHSOOQJG-JTQLQIEISA-N 0 3 255.362 0.441 40 0 CCABHN NCC(=O)N1CC[C@@H](NC(=O)OCc2ccccc2)C1 ZINC000079412166 388996272 /nfs/dbraw/zinc/99/62/72/388996272.db2.gz YDVQXZQWFUWZOT-GFCCVEGCSA-N 0 3 277.324 0.472 40 0 CCABHN CN(Cc1ccnc(Br)c1)C(=O)CN ZINC000079421565 388996844 /nfs/dbraw/zinc/99/68/44/388996844.db2.gz DUCUMAWSXPYAJP-UHFFFAOYSA-N 0 3 258.119 0.761 40 0 CCABHN O=C(NCC1CCC1)C1=NO[C@@]2(C1)CCCNC2 ZINC000096157262 389046175 /nfs/dbraw/zinc/04/61/75/389046175.db2.gz HMKZRYGBZUKKAY-CYBMUJFWSA-N 0 3 251.330 0.801 40 0 CCABHN O=C1C[C@H]2[C@@H](CCN2Cc2cccs2)N1CCO ZINC000096245866 389056185 /nfs/dbraw/zinc/05/61/85/389056185.db2.gz FXGCWKRYNKJSIV-NEPJUHHUSA-N 0 3 266.366 0.916 40 0 CCABHN O=C(NC[C@@H]1CNCCO1)OCc1ccccc1 ZINC000039043030 174162091 /nfs/dbraw/zinc/16/20/91/174162091.db2.gz ZITIVZRVVCHGSS-LBPRGKRZSA-N 0 3 250.298 0.901 40 0 CCABHN Cc1cc(=O)oc2cc(NC(=O)[C@@H]3C[C@H](O)CN3)ccc12 ZINC000140774130 544643427 /nfs/dbraw/zinc/64/34/27/544643427.db2.gz PCWCKAVECMRKHV-JQWIXIFHSA-N 0 3 288.303 0.763 40 0 CCABHN C[C@@H]1CN(c2nc(Br)cnc2N)CCN1 ZINC000006745320 274367698 /nfs/dbraw/zinc/36/76/98/274367698.db2.gz IXVFIGMMPKAQFO-ZCFIWIBFSA-N 0 3 272.150 0.619 40 0 CCABHN CC(=O)N(C(C)C)[C@@H]1CCCN(C(=O)[C@H](C)N)C1 ZINC000079417704 277956322 /nfs/dbraw/zinc/95/63/22/277956322.db2.gz QYWOHGLVGQKNIC-CMPLNLGQSA-N 0 3 255.362 0.582 40 0 CCABHN NC[C@@]1(CO)C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000217999668 295261015 /nfs/dbraw/zinc/26/10/15/295261015.db2.gz MBMASDBMXQUWKW-WDEREUQCSA-N 0 3 275.757 0.823 40 0 CCABHN CN(C)CCNC(=O)c1cccc(NS(C)(=O)=O)c1 ZINC000013670815 326841360 /nfs/dbraw/zinc/84/13/60/326841360.db2.gz XVAQTXXKPNPZFE-UHFFFAOYSA-N 0 3 285.369 0.350 40 0 CCABHN CN1CCC(C(=O)NCCCn2ccnc2)CC1 ZINC000201736118 523751523 /nfs/dbraw/zinc/75/15/23/523751523.db2.gz KYJOTMRYVIXLRE-UHFFFAOYSA-N 0 3 250.346 0.731 40 0 CCABHN CN1[C@H](Cn2cncn2)C[C@@H]2CN(c3ncccn3)CC[C@@H]21 ZINC000096064387 349616546 /nfs/dbraw/zinc/61/65/46/349616546.db2.gz QHIWWBSLLPCYQB-RDBSUJKOSA-N 0 3 299.382 0.667 40 0 CCABHN CN1CCC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1 ZINC000067445956 348774676 /nfs/dbraw/zinc/77/46/76/348774676.db2.gz XPIWQFQGRYORRQ-UHFFFAOYSA-N 0 3 297.380 0.614 40 0 CCABHN CN1CCC(NC2(Cc3cc(CO)on3)COC2)CC1 ZINC000067898076 348789808 /nfs/dbraw/zinc/78/98/08/348789808.db2.gz ZIEIITANRCOMCT-UHFFFAOYSA-N 0 3 281.356 0.162 40 0 biogenic,in-vitro CCABHN CC(C)n1cc(CNCCN2CCOCC2)cn1 ZINC000226237676 352020464 /nfs/dbraw/zinc/02/04/64/352020464.db2.gz CTEAXROQFUMERI-UHFFFAOYSA-N 0 3 252.362 0.886 40 0 CCABHN Cc1ccc(OC[C@]2(O)CCN(CCC(N)=O)C2)cc1 ZINC000585269002 359254996 /nfs/dbraw/zinc/25/49/96/359254996.db2.gz HDRKXYZPCIGKCV-HNNXBMFYSA-N 0 3 278.352 0.686 40 0 CCABHN CNCC(=O)N1CCC[C@H](c2ccnc(=O)[nH]2)C1 ZINC000257209176 190012490 /nfs/dbraw/zinc/01/24/90/190012490.db2.gz BPHHPYVVRMBLRR-VIFPVBQESA-N 0 3 250.302 0.108 40 0 CCABHN CC(=O)N1CCO[C@](C)(C(=O)NCCN2CCCCC2)C1 ZINC000257222876 190014730 /nfs/dbraw/zinc/01/47/30/190014730.db2.gz DUYPGFMVVCWWES-HNNXBMFYSA-N 0 3 297.399 0.226 40 0 CCABHN CN(C)C[C@@]1(O)CCN(C(=O)Cc2ccccc2F)C1 ZINC000257321574 190033628 /nfs/dbraw/zinc/03/36/28/190033628.db2.gz WCFFMAZSITWZNY-HNNXBMFYSA-N 0 3 280.343 0.893 40 0 CCABHN CSC[C@H]1CN(Cc2c[nH]c3c2ncnc3N)C[C@@H]1O ZINC000011686540 388773934 /nfs/dbraw/zinc/77/39/34/388773934.db2.gz NTHMDFGHOCNNOE-ZJUUUORDSA-N 0 3 293.396 0.696 40 0 in-vivo CCABHN C[C@H](N)C(=O)N1CC[C@@H](N(C)C(=O)OC(C)(C)C)C1 ZINC000079409523 388996163 /nfs/dbraw/zinc/99/61/63/388996163.db2.gz BNKZLILNRMCUAU-VHSXEESVSA-N 0 3 271.361 0.801 40 0 CCABHN COc1ccc(CN(C(=O)[C@@H](N)C(C)C)C2CC2)nn1 ZINC000079435910 388996685 /nfs/dbraw/zinc/99/66/85/388996685.db2.gz OTUNLUZIMSEZGT-ZDUSSCGKSA-N 0 3 278.356 0.960 40 0 CCABHN CC(=O)N(C)[C@H]1CCCC[C@H]1NC(=O)[C@@H](N)C(C)C ZINC000079417921 388996863 /nfs/dbraw/zinc/99/68/63/388996863.db2.gz WPTRVKASVHYJAX-AGIUHOORSA-N 0 3 269.389 0.875 40 0 CCABHN Cc1nnn2c1CO[C@H](CNCc1c(C)noc1C)C2 ZINC000096199148 389050685 /nfs/dbraw/zinc/05/06/85/389050685.db2.gz ASMNOAYREACJNJ-LLVKDONJSA-N 0 3 277.328 0.880 40 0 CCABHN CCCS(=O)(=O)N1CC[C@@]2(CN(C)C[C@H]2COC)C1 ZINC000096217992 389052814 /nfs/dbraw/zinc/05/28/14/389052814.db2.gz RNALIFBMSLXMHQ-QWHCGFSZSA-N 0 3 290.429 0.626 40 0 CCABHN O=C1CO[C@]2(CN1c1ccsc1)CNCCOC2 ZINC000096240252 389055025 /nfs/dbraw/zinc/05/50/25/389055025.db2.gz AGVYLBUROPBNFQ-LBPRGKRZSA-N 0 3 268.338 0.470 40 0 CCABHN COCCN1C[C@@H]2CN(Cc3cccnc3)C[C@@H]2C1=O ZINC000096244979 389056382 /nfs/dbraw/zinc/05/63/82/389056382.db2.gz MESBLOSURIRESD-KBPBESRZSA-N 0 3 275.352 0.618 40 0 CCABHN CNC(=O)CCN1CCO[C@H]2CC[C@@H](OC)C[C@@H]21 ZINC000096484551 389061709 /nfs/dbraw/zinc/06/17/09/389061709.db2.gz WBFWSECKUOYFCO-WOPDTQHZSA-N 0 3 256.346 0.391 40 0 CCABHN COCCN1CCc2ncnc(N(C)C)c2CC1 ZINC000096084014 389044819 /nfs/dbraw/zinc/04/48/19/389044819.db2.gz OMFXYTCBHBRRPP-UHFFFAOYSA-N 0 3 250.346 0.590 40 0 CCABHN CN(C)CC(=O)N1C[C@H]2CN(Cc3cccnc3)C[C@H]2C1 ZINC000096161512 389046083 /nfs/dbraw/zinc/04/60/83/389046083.db2.gz NMTSPHXNBCKZCV-GASCZTMLSA-N 0 3 288.395 0.533 40 0 CCABHN CC(=O)NCC[C@H]1CCCN1Cc1cnn(C)c1 ZINC000205676566 389130095 /nfs/dbraw/zinc/13/00/95/389130095.db2.gz WYKBGDNMQQAMBE-CYBMUJFWSA-N 0 3 250.346 0.911 40 0 CCABHN CN1C[C@@H]2CN(C3CCOCC3)CCN2C(C)(C)C1 ZINC000253407142 389268020 /nfs/dbraw/zinc/26/80/20/389268020.db2.gz VPYQZLCWOYLFMC-CQSZACIVSA-N 0 3 267.417 0.876 40 0 biogenic,in-vitro CCABHN CC(=O)N(C)[C@H]1CCCN(C(=O)[C@@H](N)C(C)C)C1 ZINC000079417888 276947636 /nfs/dbraw/zinc/94/76/36/276947636.db2.gz UKJBYVQEHLFVTB-RYUDHWBXSA-N 0 3 255.362 0.439 40 0 CCABHN CC(=O)N1C[C@@H]2CN(C3CCOCC3)CCN2C(C)(C)C1 ZINC000253401139 277018547 /nfs/dbraw/zinc/01/85/47/277018547.db2.gz MNOMQWKOMSDIDA-HNNXBMFYSA-N 0 3 295.427 0.792 40 0 biogenic,in-vitro CCABHN COC[C@@]1(CN)C[C@@H]1S(=O)(=O)c1ccccc1 ZINC000217978311 277256451 /nfs/dbraw/zinc/25/64/51/277256451.db2.gz NWFHAWKLBKPZNX-RYUDHWBXSA-N 0 3 255.339 0.824 40 0 CCABHN CNc1nc([C@@H]2CCCN2)nc2c1CCN(C(C)=O)C2 ZINC000257198053 277305463 /nfs/dbraw/zinc/30/54/63/277305463.db2.gz RJEISTRDJXRCBS-NSHDSACASA-N 0 3 275.356 0.847 40 0 CCABHN C[C@H](N)C(=O)N[C@H]1CCCN(C(=O)OC(C)(C)C)C1 ZINC000079391189 298948071 /nfs/dbraw/zinc/94/80/71/298948071.db2.gz GYYFNARADWMCJY-UWVGGRQHSA-N 0 3 271.361 0.849 40 0 CCABHN C[C@H]1CCCC[C@H]1NC(=O)C(=O)NCCN(C)C ZINC000170387647 230395229 /nfs/dbraw/zinc/39/52/29/230395229.db2.gz UWDCWEATAUTYKN-WDEREUQCSA-N 0 3 255.362 0.359 40 0 CCABHN CCN1C[C@@H](NC(=O)c2ccnnc2)[C@H]2OCCC[C@H]2C1 ZINC000096040666 185069214 /nfs/dbraw/zinc/06/92/14/185069214.db2.gz QHDSMCOGLPWLJA-MJBXVCDLSA-N 0 3 290.367 0.706 40 0 CCABHN Cc1nnn2c1COC[C@@H](CNCc1cnn(C)c1)C2 ZINC000096061112 185082945 /nfs/dbraw/zinc/08/29/45/185082945.db2.gz 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/nfs/dbraw/zinc/08/36/60/185083660.db2.gz VIZPNOYZINNLRC-KKUMJFAQSA-N 0 3 289.379 0.850 40 0 CCABHN CCN1CCCC[C@H]1CNC(=O)Cc1nonc1N ZINC000019527275 348064951 /nfs/dbraw/zinc/06/49/51/348064951.db2.gz NDFYETVNLGJUQG-VIFPVBQESA-N 0 3 267.333 0.185 40 0 CCABHN CCN1CCC[C@H]1CNC(=O)NCc1ncn(C)n1 ZINC000092284407 180357250 /nfs/dbraw/zinc/35/72/50/180357250.db2.gz HKSVOCDYKDTSHG-JTQLQIEISA-N 0 3 266.349 0.099 40 0 CCABHN COc1ccc(CNC[C@]2(CO)C[C@@H](O)[C@@H](O)C2)cc1 ZINC000107430782 186174545 /nfs/dbraw/zinc/17/45/45/186174545.db2.gz WBDQDOFBTFFCCJ-FICVDOATSA-N 0 3 281.352 0.279 40 0 biogenic,in-vitro CCABHN COC[C@H]1C[C@@H](NCc2cccc(OC)c2)[C@H](O)[C@@H]1O ZINC000225508990 352007028 /nfs/dbraw/zinc/00/70/28/352007028.db2.gz UOHRWBFHCXUZDI-NGFQHRJXSA-N 0 3 281.352 0.542 40 0 biogenic,in-vitro CCABHN CCS(=O)(=O)[C@@H]1[C@H](c2ccc(C)cc2)C1(CN)CN ZINC000218350893 351957092 /nfs/dbraw/zinc/95/70/92/351957092.db2.gz XJEZLLKCMOVLHY-QWHCGFSZSA-N 0 3 282.409 0.799 40 0 CCABHN 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CN(C)C[C@]1(O)CCN(C(=O)Cc2ccc(F)cc2)C1 ZINC000257257103 190021913 /nfs/dbraw/zinc/02/19/13/190021913.db2.gz KOCZRIKDLYGHQO-OAHLLOKOSA-N 0 3 280.343 0.893 40 0 CCABHN CC(C)N1CC[C@@](C)(O)[C@H](n2ccc(=O)[nH]c2=O)C1 ZINC000257286755 190026852 /nfs/dbraw/zinc/02/68/52/190026852.db2.gz PMXJEHREUQCDPD-ZWNOBZJWSA-N 0 3 267.329 0.355 40 0 CCABHN CN1CCN(Cc2ccccc2F)C[C@@H](C(N)=O)C1 ZINC000257287402 190026938 /nfs/dbraw/zinc/02/69/38/190026938.db2.gz PPUSPPBHUYZNIC-LBPRGKRZSA-N 0 3 265.332 0.675 40 0 CCABHN CNCC(=O)N1CCC[C@@H]1c1cc(NC)nc(C)n1 ZINC000257337035 190036336 /nfs/dbraw/zinc/03/63/36/190036336.db2.gz YRCJJWPTTNLCKA-LLVKDONJSA-N 0 3 263.345 0.710 40 0 CCABHN O=C(COc1ccccc1)N1C[C@@H](O)[C@H](N2CCCC2)C1 ZINC000257341026 190037140 /nfs/dbraw/zinc/03/71/40/190037140.db2.gz ZIMYKLKOACKEDX-HUUCEWRRSA-N 0 3 290.363 0.733 40 0 CCABHN CCN(C[C@H]1CCCN1C(=O)[C@@H](N)C(C)C)C(C)=O ZINC000079417941 285083491 /nfs/dbraw/zinc/08/34/91/285083491.db2.gz CSVXHELEHIFMKV-OLZOCXBDSA-N 0 3 269.389 0.829 40 0 CCABHN CCOC(=O)[C@@H](CN)[C@](C)(CC)N1CCOCC1 ZINC000072210444 388959980 /nfs/dbraw/zinc/95/99/80/388959980.db2.gz RDXLJGOSDRQMHO-YPMHNXCESA-N 0 3 258.362 0.625 40 0 CCABHN O=S(=O)(c1cnccc1N1CCNCC1)N1CCCC1 ZINC000072210647 388960744 /nfs/dbraw/zinc/96/07/44/388960744.db2.gz WTSQQJQCPPHJIM-UHFFFAOYSA-N 0 3 296.396 0.276 40 0 CCABHN CC(C)(C)OC(=O)NC[C@H]1CCCN1C(=O)CN ZINC000079408962 388996128 /nfs/dbraw/zinc/99/61/28/388996128.db2.gz BKNUTUVIHLYLBM-SECBINFHSA-N 0 3 257.334 0.461 40 0 CCABHN c1nc2n(c1CN1CCOCC1)CCN(CC1CC1)CC2 ZINC000096196915 389050268 /nfs/dbraw/zinc/05/02/68/389050268.db2.gz CLAURQTWWRGEHM-UHFFFAOYSA-N 0 3 290.411 0.983 40 0 CCABHN O=C1C[C@@H](c2cccnc2)C2(CCN(CCO)CC2)N1 ZINC000096261211 389057957 /nfs/dbraw/zinc/05/79/57/389057957.db2.gz WYRWBFXJEOICCX-ZDUSSCGKSA-N 0 3 275.352 0.512 40 0 CCABHN CN(C)Cc1[nH]nc2c1CCN(Cc1cnn(C)c1)C2 ZINC000096255837 389058118 /nfs/dbraw/zinc/05/81/18/389058118.db2.gz YGBWVBBMHJOZGQ-UHFFFAOYSA-N 0 3 274.372 0.763 40 0 CCABHN 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/nfs/dbraw/zinc/00/11/11/283001111.db2.gz ZQUYQWJIPYLLJH-QWHCGFSZSA-N 0 3 250.342 0.886 40 0 CCABHN CNCC(=O)N1CCC[C@@](O)(COc2ccc(C)cc2)C1 ZINC000585268948 359255088 /nfs/dbraw/zinc/25/50/88/359255088.db2.gz FIVANSBVCKWYMW-INIZCTEOSA-N 0 3 292.379 0.947 40 0 CCABHN CNC(=O)[C@@]1(C)CN(CC2(O)CCCCC2)CCO1 ZINC000585263073 359255105 /nfs/dbraw/zinc/25/51/05/359255105.db2.gz INSYTLKKLBHLGK-CYBMUJFWSA-N 0 3 270.373 0.519 40 0 CCABHN COc1ccccc1C(=O)N1CC[C@](O)(CN(C)C)C1 ZINC000585178735 359255150 /nfs/dbraw/zinc/25/51/50/359255150.db2.gz ZXCXMGSMVKUOSM-HNNXBMFYSA-N 0 3 278.352 0.834 40 0 CCABHN CO[C@@H]1COC[C@@H](N(C)Cc2ccc3[nH]cnc3c2)[C@@H]1O ZINC000585292124 359263538 /nfs/dbraw/zinc/26/35/38/359263538.db2.gz YNNFUKUFTLHXGP-KFWWJZLASA-N 0 3 291.351 0.769 40 0 CCABHN CO[C@@H]1COC[C@@H](N(C)Cc2ccc3nc[nH]c3c2)[C@@H]1O ZINC000585292124 359263541 /nfs/dbraw/zinc/26/35/41/359263541.db2.gz YNNFUKUFTLHXGP-KFWWJZLASA-N 0 3 291.351 0.769 40 0 CCABHN CCOc1ccccc1CN1CCN(C)C[C@@H](C(N)=O)C1 ZINC000257264624 190023143 /nfs/dbraw/zinc/02/31/43/190023143.db2.gz LVIOCSXYNRMLLS-CQSZACIVSA-N 0 3 291.395 0.934 40 0 CCABHN O=C(NCc1nc2ccc(Cl)cc2[nH]1)[C@H]1CNCCO1 ZINC000257286551 190027292 /nfs/dbraw/zinc/02/72/92/190027292.db2.gz PLZRGMAZFFXBOO-LLVKDONJSA-N 0 3 294.742 0.821 40 0 CCABHN CNC(=O)[C@@H]1CN(C)CCN(Cc2nccs2)C1 ZINC000257289388 190027443 /nfs/dbraw/zinc/02/74/43/190027443.db2.gz PYJSBBWORVIDDF-SNVBAGLBSA-N 0 3 268.386 0.253 40 0 CCABHN COc1ccccc1C(=O)N1C[C@@H](O)[C@H](N(C)C)C1 ZINC000257310975 190032362 /nfs/dbraw/zinc/03/23/62/190032362.db2.gz UHKJTTQMBRAVEC-VXGBXAGGSA-N 0 3 264.325 0.442 40 0 CCABHN CN(C)Cc1nccnc1C1CCN(CCO)CC1 ZINC000257321703 190033303 /nfs/dbraw/zinc/03/33/03/190033303.db2.gz WCUXVOWUJXSBCM-UHFFFAOYSA-N 0 3 264.373 0.710 40 0 CCABHN CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](O)[C@@H]1N ZINC000054962378 388930673 /nfs/dbraw/zinc/93/06/73/388930673.db2.gz GQJOKDVZCWTBHR-LQSBQDLSSA-N 0 3 281.308 0.160 40 0 CCABHN CC(=O)N(C[C@@H]1CCCN(C(=O)[C@H](C)N)C1)C1CC1 ZINC000079417802 388996103 /nfs/dbraw/zinc/99/61/03/388996103.db2.gz PHRJZXSKPWLKQR-CMPLNLGQSA-N 0 3 267.373 0.583 40 0 CCABHN CN(C[C@H]1CCCN1C(=O)CN)C(=O)OC(C)(C)C ZINC000079409028 388996342 /nfs/dbraw/zinc/99/63/42/388996342.db2.gz FKXKYJCFQQUGBI-SNVBAGLBSA-N 0 3 271.361 0.803 40 0 CCABHN CC(=O)N(C[C@H]1CCN(C(=O)[C@H](C)N)C1)C1CC1 ZINC000079417768 388996385 /nfs/dbraw/zinc/99/63/85/388996385.db2.gz HINXVUAPISCIJF-ONGXEEELSA-N 0 3 253.346 0.193 40 0 CCABHN CC(C)N(CC(=O)c1cnccn1)C(=O)[C@H](C)N ZINC000079435851 388997016 /nfs/dbraw/zinc/99/70/16/388997016.db2.gz RQCSYOAXJXFDGH-VIFPVBQESA-N 0 3 250.302 0.244 40 0 CCABHN CN(C)C(=O)COCc1cncc2c1CCN(C)C2 ZINC000096189387 389049053 /nfs/dbraw/zinc/04/90/53/389049053.db2.gz NOBTWGYSZYIBEL-UHFFFAOYSA-N 0 3 263.341 0.674 40 0 CCABHN COC[C@]1(CN)[C@@H](c2cccc(F)c2)[C@H]1S(C)(=O)=O ZINC000242687952 389202737 /nfs/dbraw/zinc/20/27/37/389202737.db2.gz VAVRQHQMYBAXIR-YNEHKIRRSA-N 0 3 287.356 0.928 40 0 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CCABHN CCN(C[C@H]1CCCN(C(=O)[C@H](C)N)C1)C(C)=O ZINC000079417645 276352519 /nfs/dbraw/zinc/35/25/19/276352519.db2.gz WGWCCROKHJAJDO-CMPLNLGQSA-N 0 3 255.362 0.441 40 0 CCABHN CCc1ccc([C@H]2[C@H](S(C)(=O)=O)C2(CN)CN)cc1 ZINC000218368042 276673708 /nfs/dbraw/zinc/67/37/08/276673708.db2.gz ADRHKYLAWQYATO-STQMWFEESA-N 0 3 282.409 0.663 40 0 CCABHN CC(C)(C)OC(=O)N[C@@H]1CCCN(C(=O)CN)C1 ZINC000079408976 277201377 /nfs/dbraw/zinc/20/13/77/277201377.db2.gz NHGPFNYOEORMBH-SECBINFHSA-N 0 3 257.334 0.461 40 0 CCABHN CN1c2cnn(C(=N)N)c2-c2sccc2S1(=O)=O ZINC000019894252 277219126 /nfs/dbraw/zinc/21/91/26/277219126.db2.gz NXNUZEDRNNEMQU-UHFFFAOYSA-N 0 3 283.338 0.492 40 0 CCABHN COC[C@@H]1CN(C)C(=O)[C@@H]2CCN([C@@H]3CCOC3)CC[C@@H]21 ZINC000096066434 277254200 /nfs/dbraw/zinc/25/42/00/277254200.db2.gz ZRZDDLRWZLFFKV-GBJTYRQASA-N 0 3 296.411 0.838 40 0 CCABHN CCS(=O)(=O)[C@@H]1[C@H](c2ccc(C)cc2)[C@@]1(CN)CO ZINC000218379879 280029157 /nfs/dbraw/zinc/02/91/57/280029157.db2.gz PYTQDOJNELBUHW-BFHYXJOUSA-N 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/nfs/dbraw/zinc/26/48/34/389264834.db2.gz HBZQZJJTIIEXSH-MCIONIFRSA-N 0 3 282.409 0.806 40 0 CCABHN CN1CCC(N2CCOC[C@@H]2c2cc[nH]n2)CC1 ZINC000257257408 389269168 /nfs/dbraw/zinc/26/91/68/389269168.db2.gz KPLXCBLKTILIOQ-CYBMUJFWSA-N 0 3 250.346 0.877 40 0 CCABHN C[C@H](NCCN1CCOCC1)C(=O)Nc1ccccc1 ZINC000020300053 397374063 /nfs/dbraw/zinc/37/40/63/397374063.db2.gz SVDIBBCVTMRAIC-ZDUSSCGKSA-N 0 3 277.368 0.935 40 0 CCABHN Cc1cc(N)cc([C@@H]2CN(C(=O)c3ncccn3)CCO2)n1 ZINC000257214741 397439624 /nfs/dbraw/zinc/43/96/24/397439624.db2.gz CNFQBDLPUWRNGS-ZDUSSCGKSA-N 0 3 299.334 0.976 40 0 CCABHN O[C@H]1C[C@@H]2CCN3Cc4cc5c(cc4[C@@H]([C@@H]23)[C@@H]1O)OCO5 ZINC000004782950 170015983 /nfs/dbraw/zinc/01/59/83/170015983.db2.gz VJILFEGOWCJNIK-HQSYCBLWSA-N 0 3 289.331 0.829 40 0 biogenic CCABHN CCN(CC)CCN[C@@H](C)C(=O)NC[C@H]1CCCO1 ZINC000022586284 171393550 /nfs/dbraw/zinc/39/35/50/171393550.db2.gz GMFQRXLSWZMPJG-QWHCGFSZSA-N 0 3 271.405 0.602 40 0 CCABHN CN1CCC[C@@H]1c1cccc(CCC(=O)NCCO)n1 ZINC000072382887 176388015 /nfs/dbraw/zinc/38/80/15/176388015.db2.gz HMDSZMFLESSTTQ-CQSZACIVSA-N 0 3 277.368 0.889 40 0 CCABHN Cc1ccccc1CN1CC[C@@H](CN)S1(=O)=O ZINC000222536467 544820852 /nfs/dbraw/zinc/82/08/52/544820852.db2.gz KRFLYBHRPCRSBL-LBPRGKRZSA-N 0 3 254.355 0.858 40 0 CCABHN CN1CCO[C@H]2CN(C(=O)c3ccno3)CC[C@@H]2C1 ZINC000096082331 277130888 /nfs/dbraw/zinc/13/08/88/277130888.db2.gz HOWGFDSSVBDTLI-PWSUYJOCSA-N 0 3 265.313 0.467 40 0 CCABHN CNC(=O)[C@@H]1CN(C(C)C)CCN1Cc1ccncc1 ZINC000072367936 277245593 /nfs/dbraw/zinc/24/55/93/277245593.db2.gz XDBWWFUBYYMHCP-AWEZNQCLSA-N 0 3 276.384 0.722 40 0 CCABHN CC(=O)N(C1CC1)[C@H]1CCCN(C(=O)[C@H](C)N)C1 ZINC000079417776 277968798 /nfs/dbraw/zinc/96/87/98/277968798.db2.gz XBRKQERTLYUAJG-CABZTGNLSA-N 0 3 253.346 0.336 40 0 CCABHN CCN1CCC[C@H]2OC[C@@H](NC(C)=O)[C@](C)(O)C[C@H]21 ZINC000257276525 279336811 /nfs/dbraw/zinc/33/68/11/279336811.db2.gz NUCOWWHWNDIYJR-AAVRWANBSA-N 0 3 270.373 0.515 40 0 CCABHN CCOc1ccc(N2CC[C@H](CN)S2(=O)=O)cc1 ZINC000260786492 328069222 /nfs/dbraw/zinc/06/92/22/328069222.db2.gz XPQSJNQCYCWPLD-GFCCVEGCSA-N 0 3 270.354 0.953 40 0 CCABHN CN(C)C(=O)[C@@H]1CN(CCc2ccccc2)CCN1C ZINC000247942789 334292037 /nfs/dbraw/zinc/29/20/37/334292037.db2.gz AHWIPZWJBMUWDN-HNNXBMFYSA-N 0 3 275.396 0.933 40 0 CCABHN Cn1cc(N2CCC[C@H](NCCn3cccn3)C2=O)cn1 ZINC000119320282 567895890 /nfs/dbraw/zinc/89/58/90/567895890.db2.gz SCHQRFYMTHFMPQ-ZDUSSCGKSA-N 0 3 288.355 0.402 40 0 CCABHN CCCC(=O)NCCCN[C@@H]1CCS(=O)(=O)C1 ZINC000217348528 567933988 /nfs/dbraw/zinc/93/39/88/567933988.db2.gz POXUJJSFIKFOKQ-SNVBAGLBSA-N 0 3 262.375 0.070 40 0 CCABHN COC(=O)[C@@H]1C=C[C@@H](CNC(=O)OC(C)(C)C)NC1 ZINC000169795006 616277905 /nfs/dbraw/zinc/27/79/05/616277905.db2.gz JLPAQVOQUNYSHG-ZJUUUORDSA-N 0 3 270.329 0.828 40 0 CCABHN COCCN1CCC2(CN(c3ccc(C)nn3)C2)C1 ZINC000096070813 185086776 /nfs/dbraw/zinc/08/67/76/185086776.db2.gz RFUYYUWNOPJMBE-UHFFFAOYSA-N 0 3 262.357 0.944 40 0 CCABHN CN(C)S(=O)(=O)c1ccc([C@H]2CNCCN2)cc1 ZINC000095093700 349589852 /nfs/dbraw/zinc/58/98/52/349589852.db2.gz SCMQVBYBIZRPBW-GFCCVEGCSA-N 0 3 269.370 0.171 40 0 CCABHN CN(C)N(C)P(N(C)N(C)C)N(C)N(C)C ZINC000001707228 347960766 /nfs/dbraw/zinc/96/07/66/347960766.db2.gz PNSCLVREGMIDSI-UHFFFAOYSA-N 0 3 250.331 0.439 40 0 CCABHN COc1ccccc1OCC(=O)NCCN(C)C ZINC000013613530 348027954 /nfs/dbraw/zinc/02/79/54/348027954.db2.gz REVULKIDDRNHFH-UHFFFAOYSA-N 0 3 252.314 0.752 40 0 CCABHN COC[C@@]1(CN)[C@@H](c2ccc(F)cc2)[C@@H]1S(C)(=O)=O ZINC000218492025 351959161 /nfs/dbraw/zinc/95/91/61/351959161.db2.gz XGVRTCXARCJYJY-AVGNSLFASA-N 0 3 287.356 0.928 40 0 CCABHN OC[C@@H]1CCn2nccc2CN1C1CCOCC1 ZINC000585098155 359247410 /nfs/dbraw/zinc/24/74/10/359247410.db2.gz VDIDAKWMKDHOPX-ZDUSSCGKSA-N 0 3 251.330 0.629 40 0 CCABHN CNCC(=O)N1CCO[C@@](CO)(Cc2ccccc2C)C1 ZINC000585277331 359257730 /nfs/dbraw/zinc/25/77/30/359257730.db2.gz UQXUZIMGVLFUKQ-INIZCTEOSA-N 0 3 292.379 0.347 40 0 CCABHN COc1cccc(CNC[C@@H]2COC[C@@H](O)[C@H]2O)c1F ZINC000585286967 359260343 /nfs/dbraw/zinc/26/03/43/359260343.db2.gz PJRAVNYXDYOWHK-GYSYKLTISA-N 0 3 285.315 0.292 40 0 CCABHN Cc1ccc2nc(C(=O)N3C[C@@H](O)[C@H](N(C)C)C3)cn2c1 ZINC000257211109 190012216 /nfs/dbraw/zinc/01/22/16/190012216.db2.gz BXNILMCCWHKYQM-CHWSQXEVSA-N 0 3 288.351 0.390 40 0 CCABHN Cc1cc(N)cc([C@@H]2CN(C(=O)c3ccnnc3)CCO2)n1 ZINC000257289668 190027524 /nfs/dbraw/zinc/02/75/24/190027524.db2.gz PZRMVNMIPPTXAP-AWEZNQCLSA-N 0 3 299.334 0.976 40 0 CCABHN CC(C)Nc1ncc(CNCCN2CCOCC2)cn1 ZINC000062718444 388939497 /nfs/dbraw/zinc/93/94/97/388939497.db2.gz JZTCEXZWYZRMET-UHFFFAOYSA-N 0 3 279.388 0.719 40 0 CCABHN CNc1ncc(CNCCCN2CCOCC2)cn1 ZINC000062718400 388939587 /nfs/dbraw/zinc/93/95/87/388939587.db2.gz SYLIDLNSIMKVQY-UHFFFAOYSA-N 0 3 265.361 0.330 40 0 CCABHN Cn1cc(CN2C[C@@H]3CN(c4ncccn4)C[C@@H]3C2)cn1 ZINC000096182356 389046831 /nfs/dbraw/zinc/04/68/31/389046831.db2.gz DDFUAVUJUFERJP-OKILXGFUSA-N 0 3 284.367 0.778 40 0 CCABHN Cc1ccc(N2C[C@]3(CNCCOC3)OCC2=O)s1 ZINC000096240260 389055630 /nfs/dbraw/zinc/05/56/30/389055630.db2.gz LGPQUPROEWUFMK-ZDUSSCGKSA-N 0 3 282.365 0.778 40 0 CCABHN CNC(=O)c1cc2c(nc1N(C)C)CCN(C)CC2 ZINC000096260319 389057677 /nfs/dbraw/zinc/05/76/77/389057677.db2.gz KWJVIBBGNSZJKQ-UHFFFAOYSA-N 0 3 262.357 0.538 40 0 CCABHN CCS(=O)(=O)C[C@H]1C[C@]1(CN)NC(=O)OC(C)(C)C ZINC000096525674 389064867 /nfs/dbraw/zinc/06/48/67/389064867.db2.gz VXCOOIWPMPDCMD-BXKDBHETSA-N 0 3 292.401 0.663 40 0 CCABHN CN(C)C[C@H]1CN(C(=O)c2ccnn2C)Cc2cncn21 ZINC000306143633 389090384 /nfs/dbraw/zinc/09/03/84/389090384.db2.gz YHFGLPKKTMACBF-LBPRGKRZSA-N 0 3 288.355 0.375 40 0 CCABHN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)[C@]1(CN)CO ZINC000242592198 389202225 /nfs/dbraw/zinc/20/22/25/389202225.db2.gz OMANGMOCHFDKMK-MCIONIFRSA-N 0 3 299.392 0.533 40 0 CCABHN Cc1n[nH]c(C)c1CCC(=O)N1CC[C@](O)(CN(C)C)C1 ZINC000257285520 389269700 /nfs/dbraw/zinc/26/97/00/389269700.db2.gz PHOGCKXLALMWCV-HNNXBMFYSA-N 0 3 294.399 0.484 40 0 CCABHN CCCCN(C)C[C@@H]1OC[C@H](NC(=O)NC2CCC2)[C@H]1O ZINC000514289431 390466200 /nfs/dbraw/zinc/46/62/00/390466200.db2.gz UDQNKWUWOPIHHO-MELADBBJSA-N 0 3 299.415 0.698 40 0 biogenic,in-vitro CCABHN CC(=O)N[C@H]1CO[C@@H](CN(C)CCc2ccccc2)[C@@H]1O ZINC000514288941 390466461 /nfs/dbraw/zinc/46/64/61/390466461.db2.gz KSSHHIGUFWOACU-HRCADAONSA-N 0 3 292.379 0.425 40 0 biogenic,in-vitro CCABHN CCOC(=O)c1sc(N2CCNCC2)nc1COC ZINC000021986863 171345773 /nfs/dbraw/zinc/34/57/73/171345773.db2.gz XRNQJKDPJXQHLC-UHFFFAOYSA-N 0 3 285.369 0.876 40 0 CCABHN OC[C@H]1[C@@H](O)[C@H](O)[C@H](O)CN1CCCC1CCCCC1 ZINC000022055292 171351086 /nfs/dbraw/zinc/35/10/86/171351086.db2.gz WAOKCSPMSBLULX-GBJTYRQASA-N 0 3 287.400 0.106 40 0 in-vitro CCABHN OC[C@H]1[C@@H](O)[C@@H](O)[C@H](O)CN1CCCC1CCCCC1 ZINC000022055286 171351096 /nfs/dbraw/zinc/35/10/96/171351096.db2.gz WAOKCSPMSBLULX-YJNKXOJESA-N 0 3 287.400 0.106 40 0 in-vitro CCABHN CN1CCC(C(=O)N2CCOC[C@H]2c2cc[nH]n2)CC1 ZINC000257248606 277024248 /nfs/dbraw/zinc/02/42/48/277024248.db2.gz JEKGCIIRPYPBKX-ZDUSSCGKSA-N 0 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0.686 40 0 CCABHN CN(C)C(=O)C1CCN(c2ncccc2CN)CC1 ZINC000096511405 349620141 /nfs/dbraw/zinc/62/01/41/349620141.db2.gz JKVHHKPBNAOQGL-UHFFFAOYSA-N 0 3 262.357 0.845 40 0 CCABHN CCOC(=O)c1cnc(N(C)C)nc1SC(=N)N ZINC000001635812 347958558 /nfs/dbraw/zinc/95/85/58/347958558.db2.gz CWDLQHNWBNEQOE-UHFFFAOYSA-N 0 3 269.330 0.705 40 0 in-vitro CCABHN CC1(C)O[C@@H]2CO[C@@]3(CN)OC(C)(C)O[C@@H]3[C@@H]2O1 ZINC000003851461 347986675 /nfs/dbraw/zinc/98/66/75/347986675.db2.gz VLUAPWWRTMJKAJ-HNBLOZHYSA-N 0 3 259.302 0.343 40 0 CCABHN COc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@@]2(CN)CO)cc1 ZINC000218071403 351954463 /nfs/dbraw/zinc/95/44/63/351954463.db2.gz YMHJIJLGGOWUDY-UPJWGTAASA-N 0 3 285.365 0.143 40 0 CCABHN NC[C@@H]1CCN(c2c(F)cccc2F)S1(=O)=O ZINC000222544170 351983160 /nfs/dbraw/zinc/98/31/60/351983160.db2.gz TZVPFSNGGBUUIH-ZETCQYMHSA-N 0 3 262.281 0.832 40 0 CCABHN COc1ccccc1C(=O)N1CC[C@@](O)(CN(C)C)C1 ZINC000585178736 359255233 /nfs/dbraw/zinc/25/52/33/359255233.db2.gz ZXCXMGSMVKUOSM-OAHLLOKOSA-N 0 3 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/nfs/dbraw/zinc/46/59/98/390465998.db2.gz BMYTVCQLFJUEKD-ZIAGYGMSSA-N 0 3 267.417 0.468 40 0 biogenic,in-vitro CCABHN NC(=O)[C@H](N)CCCCNC(=O)OCc1ccccc1 ZINC000038171425 397392232 /nfs/dbraw/zinc/39/22/32/397392232.db2.gz KZEBEQIWVUMFSB-GFCCVEGCSA-N 0 3 279.340 0.896 40 0 CCABHN O=C(NCCN1CCCC1)c1ccc(-n2cnnn2)cc1 ZINC000035313978 172122703 /nfs/dbraw/zinc/12/27/03/172122703.db2.gz CULLLBWDQKPHFP-UHFFFAOYSA-N 0 3 286.339 0.488 40 0 CCABHN C[C@H](N)C(=O)N(C)C[C@H]1COc2ccccc2O1 ZINC000040430994 174259734 /nfs/dbraw/zinc/25/97/34/174259734.db2.gz XQIBWCZWRWKIIB-UWVGGRQHSA-N 0 3 250.298 0.632 40 0 CCABHN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@@]1(N)CN ZINC000218614248 276506651 /nfs/dbraw/zinc/50/66/51/276506651.db2.gz YWTDIBYTBKXINR-UTUOFQBUSA-N 0 3 272.345 0.382 40 0 CCABHN CS(=O)(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)C1(CN)CN ZINC000218353874 278118020 /nfs/dbraw/zinc/11/80/20/278118020.db2.gz GFPNJAGPWPDIQD-MNOVXSKESA-N 0 3 288.800 0.754 40 0 CCABHN CCN(CC)C[C@@H]1OC[C@@H](NC(=O)NC2CCC2)[C@H]1O 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CCS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@@]1(CN)CO ZINC000218476943 351959198 /nfs/dbraw/zinc/95/91/98/351959198.db2.gz HWPMWHINFHJELO-YNEHKIRRSA-N 0 3 287.356 0.664 40 0 CCABHN COc1ccc(N2CC[C@@H](CN)S2(=O)=O)cc1OC ZINC000222541977 351983298 /nfs/dbraw/zinc/98/32/98/351983298.db2.gz RDFBKHYLNYMLSY-JTQLQIEISA-N 0 3 286.353 0.571 40 0 CCABHN CN1C[C@@H]2COCCN2C2(CN(CC3CCOCC3)C2)C1 ZINC000604381831 363193039 /nfs/dbraw/zinc/19/30/39/363193039.db2.gz QSINIHRFYDIRLI-OAHLLOKOSA-N 0 3 295.427 0.114 40 0 biogenic,in-vitro CCABHN O=S1(=O)CC2(C1)CNCCN2Cc1ccccc1 ZINC000306145506 354173617 /nfs/dbraw/zinc/17/36/17/354173617.db2.gz HAODNCAJPZJVKS-UHFFFAOYSA-N 0 3 266.366 0.259 40 0 CCABHN CCNc1cc(-c2ccncc2)nc(NCCN(C)C)n1 ZINC000329023893 202155832 /nfs/dbraw/zinc/15/58/32/202155832.db2.gz OVZZATYWTRMLGJ-UHFFFAOYSA-N 0 3 286.383 0.788 40 0 CCABHN CN(C)C[C@]1(O)CCN(C(=O)/C=C/c2ccncc2)C1 ZINC000257201574 190010685 /nfs/dbraw/zinc/01/06/85/190010685.db2.gz AIEVMSDIBFRJEE-NHZBNJEXSA-N 0 3 275.352 0.620 40 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CCABHN CC(=O)N(C[C@H]1CCN(C(=O)[C@@H](N)C(C)C)C1)C1CC1 ZINC000079418088 388997295 /nfs/dbraw/zinc/99/72/95/388997295.db2.gz JAFCROZBVJYPTL-JSGCOSHPSA-N 0 3 281.400 0.829 40 0 CCABHN O=C1COC2(CCN(Cc3ccncc3)CC2)CN1 ZINC000096201328 389051963 /nfs/dbraw/zinc/05/19/63/389051963.db2.gz GYYPNRUMYPPQOL-UHFFFAOYSA-N 0 3 261.325 0.563 40 0 CCABHN CCS(=O)(=O)C[C@@H]1C[C@]1(CN)NC(=O)OC(C)(C)C ZINC000096525672 389064894 /nfs/dbraw/zinc/06/48/94/389064894.db2.gz VXCOOIWPMPDCMD-JOYOIKCWSA-N 0 3 292.401 0.663 40 0 CCABHN N[C@H](Cc1ccccc1)c1nc(Cn2cncn2)n[nH]1 ZINC000095534863 389042030 /nfs/dbraw/zinc/04/20/30/389042030.db2.gz NNHFYSQNJRZFBF-LLVKDONJSA-N 0 3 269.312 0.687 40 0 CCABHN COc1ccccc1N1CC[C@@H](CN)S1(=O)=O ZINC000222541356 389142003 /nfs/dbraw/zinc/14/20/03/389142003.db2.gz UUTJQKWLEJJMIK-VIFPVBQESA-N 0 3 256.327 0.562 40 0 CCABHN CC[C@@H](CO)NCc1cnc(N2CCCC2)nc1 ZINC000062717796 262303079 /nfs/dbraw/zinc/30/30/79/262303079.db2.gz BNDCZBVTCBZVSU-LBPRGKRZSA-N 0 3 250.346 0.937 40 0 CCABHN 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40 0 CCABHN CC(=O)N(C[C@@H]1CCCCN1C(=O)CN)C1CC1 ZINC000079417447 388995875 /nfs/dbraw/zinc/99/58/75/388995875.db2.gz MVUNGPBRTAOJST-LBPRGKRZSA-N 0 3 253.346 0.337 40 0 CCABHN C[C@H]1CN(C(=O)CN)CCN1C(=O)OCc1ccccc1 ZINC000079418552 388997384 /nfs/dbraw/zinc/99/73/84/388997384.db2.gz UFCKSMQTUWUGLL-LBPRGKRZSA-N 0 3 291.351 0.815 40 0 CCABHN CN(C)Cc1cnc2n1CCN(C[C@H]1CCOC1)CC2 ZINC000096196818 389050018 /nfs/dbraw/zinc/05/00/18/389050018.db2.gz GTPIUPYBZBJXOC-CYBMUJFWSA-N 0 3 278.400 0.839 40 0 CCABHN CN(C)Cc1cnc2n1CCN(C[C@@H]1CCOC1)CC2 ZINC000096196817 389050791 /nfs/dbraw/zinc/05/07/91/389050791.db2.gz GTPIUPYBZBJXOC-ZDUSSCGKSA-N 0 3 278.400 0.839 40 0 CCABHN COCCN1CCC2(CN(C(=O)[C@H]3CCOC3)C2)C1 ZINC000096202483 389051408 /nfs/dbraw/zinc/05/14/08/389051408.db2.gz XWMOUUXCVWNGJH-LBPRGKRZSA-N 0 3 268.357 0.204 40 0 CCABHN CCN1C[C@H]2OC[C@H](C(=O)Nc3cccnc3)[C@H]2C1 ZINC000096215924 389052569 /nfs/dbraw/zinc/05/25/69/389052569.db2.gz ARUJAZCTHIMLGD-FRRDWIJNSA-N 0 3 261.325 0.987 40 0 CCABHN O=C1CO[C@]2(CN1c1cccc(F)c1)CNCCOC2 ZINC000306127258 389090334 /nfs/dbraw/zinc/09/03/34/389090334.db2.gz FTKTVZFCPUVMPR-AWEZNQCLSA-N 0 3 280.299 0.548 40 0 CCABHN CN(C)C(=O)[C@@H]1C[C@@H]2CCN(C3CCOCC3)C[C@H]2O1 ZINC000096042916 389043940 /nfs/dbraw/zinc/04/39/40/389043940.db2.gz CCVFZCKHCKMXEM-FPMFFAJLSA-N 0 3 282.384 0.733 40 0 CCABHN C[C@@H]1CCCN1C(=O)C1=NO[C@]2(C1)CCCNC2 ZINC000096157274 389045632 /nfs/dbraw/zinc/04/56/32/389045632.db2.gz XUDAGHOQWKRMMP-MFKMUULPSA-N 0 3 251.330 0.896 40 0 CCABHN NC[C@H]1CCN(Cc2cccc(F)c2)S1(=O)=O ZINC000222536974 389142048 /nfs/dbraw/zinc/14/20/48/389142048.db2.gz OKRBXDQJJBOEHQ-LLVKDONJSA-N 0 3 258.318 0.689 40 0 CCABHN CC(=O)N(C1CC1)[C@H]1CC[C@H](NC(=O)[C@H](C)N)CC1 ZINC000242554626 389202000 /nfs/dbraw/zinc/20/20/00/389202000.db2.gz MPQULKGKLABZIE-DLOVCJGASA-N 0 3 267.373 0.772 40 0 CCABHN CN(C)CCNC(=O)C(=O)Nc1ccccc1Cl ZINC000005184280 170074503 /nfs/dbraw/zinc/07/45/03/170074503.db2.gz RQVZTORAIAGWEW-UHFFFAOYSA-N 0 3 269.732 0.956 40 0 CCABHN 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