smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN1C(=O)/C(=C\c2cc(C)ccc2C)SC1=S ZINC000005127959 1125787619 /nfs/dbraw/zinc/78/76/19/1125787619.db2.gz NFAPPPOOEAVETL-XYOKQWHBSA-N 0 0 277.414 3.525 50 10 CHCARN O=C(N=NC1C(=O)Nc2ccccc21)c1cccs1 ZINC000101550131 185745715 /nfs/dbraw/zinc/74/57/15/185745715.db2.gz GGUYFOYPKJFLOG-FOCLMDBBSA-N 0 0 271.301 3.859 50 10 CHCARN CCN1C(=O)/C(=C\c2cc(C)n(C)c2C)c2ccccc21 ZINC000000555209 169667680 /nfs/dbraw/zinc/66/76/80/169667680.db2.gz WCYOHYGDRQATQE-WJDWOHSUSA-N 0 0 280.371 3.549 50 10 CHCARN Oc1ccc(Br)cc1CNc1cccc(F)c1 ZINC000004989366 170049818 /nfs/dbraw/zinc/04/98/18/170049818.db2.gz SFNSBTOIDIBSBY-UHFFFAOYSA-N 0 0 296.139 3.906 50 10 CHCARN CC(C)N1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S ZINC000005498198 170104713 /nfs/dbraw/zinc/10/47/13/170104713.db2.gz PRUHOFJBBLLNLJ-YRNVUSSQSA-N 0 0 297.832 3.950 50 10 CHCARN CC(C)COc1ccccc1C=C1SC(=S)NC1=O ZINC000006387995 170197062 /nfs/dbraw/zinc/19/70/62/170197062.db2.gz ARDDFMTZKQMGBZ-GHXNOFRVSA-N 0 0 293.413 3.622 50 10 CHCARN CCCCCCc1c(C)c2ccc(O)c(O)c2oc1=O ZINC000008764861 170354733 /nfs/dbraw/zinc/35/47/33/170354733.db2.gz PCSMMQGQHGLTOY-UHFFFAOYSA-N 0 0 276.332 3.635 50 10 biogenic CHCARN COC(=O)c1ccc(NN=Nc2ccccc2)cc1 ZINC000018117109 170742895 /nfs/dbraw/zinc/74/28/95/170742895.db2.gz UDQNZSNRUYGNCC-UHFFFAOYSA-N 0 0 255.277 3.584 50 10 CHCARN CC(C)CCOc1ccc(C(=O)Nc2ccc(N)cc2)cc1 ZINC000019736657 170850072 /nfs/dbraw/zinc/85/00/72/170850072.db2.gz KKENVBOTWFSDDV-UHFFFAOYSA-N 0 0 298.386 3.946 50 10 CHCARN Oc1ccc(Br)cc1CNc1ccccc1F ZINC000044836190 175262693 /nfs/dbraw/zinc/26/26/93/175262693.db2.gz UJBDGKBAGYFTLP-UHFFFAOYSA-N 0 0 296.139 3.906 50 10 CHCARN COc1cccc(NCc2cc(Cl)ccc2O)c1 ZINC000019964120 567880109 /nfs/dbraw/zinc/88/01/09/567880109.db2.gz IRIRXAUTBJUSME-UHFFFAOYSA-N 0 0 263.724 3.666 50 10 CHCARN Cc1ccc(C2=C/C(=C\c3ccco3)C(=O)O2)c(C)c1 ZINC000195750448 567070939 /nfs/dbraw/zinc/07/09/39/567070939.db2.gz OYUIIFKDSUKDLC-UKTHLTGXSA-N 0 0 266.296 3.878 50 10 CHCARN CCCSc1nnc(-c2ccco2)c(-c2ccco2)n1 ZINC000002236563 567074440 /nfs/dbraw/zinc/07/44/40/567074440.db2.gz APQPZJUHUFMDMS-UHFFFAOYSA-N 0 0 287.344 3.894 50 10 CHCARN Cc1cc2c(n1-c1ccc(N)cc1)CC(C)(C)CC2=O ZINC000002561669 567150416 /nfs/dbraw/zinc/15/04/16/567150416.db2.gz BJPFFRBIZXSRLW-UHFFFAOYSA-N 0 0 268.360 3.523 50 10 CHCARN Nc1ccc(Nc2nc(-c3ccncc3)cs2)cc1 ZINC000000088451 567817956 /nfs/dbraw/zinc/81/79/56/567817956.db2.gz MAAYRRBVBYDTRT-UHFFFAOYSA-N 0 0 268.345 3.531 50 10 CHCARN O=[N+]([O-])c1ccc2c3c1[C@@H]1C=CC[C@@H]1CN3C[C@@H]1CC=C[C@H]21 ZINC000003166119 567851936 /nfs/dbraw/zinc/85/19/36/567851936.db2.gz PCLDVAXURCIUCS-RFQIPJPRSA-N 0 0 294.354 3.748 50 10 CHCARN O=C1c2ccccc2C(c2ccccc2)(c2ccccc2)C1=O ZINC000004018132 567854681 /nfs/dbraw/zinc/85/46/81/567854681.db2.gz YASANCVYQLSQQN-UHFFFAOYSA-N 0 0 298.341 3.786 50 10 CHCARN CCO/C=C1\SC(=S)N(c2ccc(Cl)cc2)C1=O ZINC000004376914 567857373 /nfs/dbraw/zinc/85/73/73/567857373.db2.gz SZTMNJDMIVYIMN-YFHOEESVSA-N 0 0 299.804 3.583 50 10 CHCARN CCOC(=O)[C@@H]1Nc2c(C)c(Cl)ccc2[C@H]2C=CC[C@@H]21 ZINC000012404105 567862927 /nfs/dbraw/zinc/86/29/27/567862927.db2.gz JNBOCINZSVUYDA-ZIBATOQPSA-N 0 0 291.778 3.665 50 10 CHCARN CC(C)COc1cccc(C(=O)Nc2ccc(N)cc2)c1 ZINC000019736809 567878598 /nfs/dbraw/zinc/87/85/98/567878598.db2.gz SKPHYQQZYVQKBZ-UHFFFAOYSA-N 0 0 284.359 3.556 50 10 CHCARN COc1ccc(NCc2ccccc2O)cc1Cl ZINC000019903519 567879612 /nfs/dbraw/zinc/87/96/12/567879612.db2.gz FEGSIBNCYGURPK-UHFFFAOYSA-N 0 0 263.724 3.666 50 10 CHCARN Nc1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1 ZINC000000074900 567907478 /nfs/dbraw/zinc/90/74/78/567907478.db2.gz MXEOJYVGIRHXJX-UHFFFAOYSA-N 0 0 282.126 3.795 50 10 CHCARN Oc1ccc(NCc2c(F)cccc2Cl)cc1 ZINC000000118705 567925712 /nfs/dbraw/zinc/92/57/12/567925712.db2.gz KKAODZRNZWOHJG-UHFFFAOYSA-N 0 0 251.688 3.797 50 10 CHCARN Brc1ccc(/N=N/N2CCCC2)cc1 ZINC000001651061 567931577 /nfs/dbraw/zinc/93/15/77/567931577.db2.gz VNIADXHPZRPGIW-OUKQBFOZSA-N 0 0 254.131 3.544 50 10 CHCARN O=C(CC/C=C/c1ccccc1)NCc1ccccc1O ZINC000096415614 567931940 /nfs/dbraw/zinc/93/19/40/567931940.db2.gz MQOKDNIKEHRIDO-ONNFQVAWSA-N 0 0 281.355 3.502 50 10 CHCARN Oc1ccc(-c2csc(Nc3ccccc3)n2)cc1O ZINC000000573292 567943748 /nfs/dbraw/zinc/94/37/48/567943748.db2.gz RWQCQQCPOZVTAA-UHFFFAOYSA-N 0 0 284.340 3.965 50 10 CHCARN CNc1ccc(Br)cc1C(=O)c1ccccc1 ZINC000011919351 570221095 /nfs/dbraw/zinc/22/10/95/570221095.db2.gz DZFVLVSXNCYTGE-UHFFFAOYSA-N 0 0 290.160 3.722 50 10 CHCARN C/C(=C1\C(C)=NN(c2ccccc2)C1=O)c1ccccc1 ZINC000100061329 570258222 /nfs/dbraw/zinc/25/82/22/570258222.db2.gz BNKYHXKJFYUVQA-LGMDPLHJSA-N 0 0 276.339 3.883 50 10 CHCARN Cc1ccc(O)c(CNc2cccc3cccnc32)c1 ZINC000000520698 570285815 /nfs/dbraw/zinc/28/58/15/570285815.db2.gz RUCHCXVTCIWRSI-UHFFFAOYSA-N 0 0 264.328 3.861 50 10 CHCARN S=C1OC(c2ccccc2)=C/C1=C/N1CCCCC1 ZINC000105299091 570289424 /nfs/dbraw/zinc/28/94/24/570289424.db2.gz HNNJIAJYHGWCMT-OWBHPGMISA-N 0 0 271.385 3.755 50 10 CHCARN Cc1ccc(C)n1-c1ccsc1C(=O)NC1CCCC1 ZINC000048608658 570299053 /nfs/dbraw/zinc/29/90/53/570299053.db2.gz WQJWPOJQGDAPEA-UHFFFAOYSA-N 0 0 288.416 3.828 50 10 CHCARN CCCCn1nc(-c2ccco2)nc1Cc1ccc(N)cc1 ZINC000822888697 1121978095 /nfs/dbraw/zinc/97/80/95/1121978095.db2.gz GJEUURQYQIRARX-UHFFFAOYSA-N 0 0 296.374 3.511 50 10 CHCARN Cc1ccc(/C=C2/SC(c3ccccc3)=NC2=O)o1 ZINC000000248178 169586638 /nfs/dbraw/zinc/58/66/38/169586638.db2.gz IEGPMGKUBPRGNY-UKTHLTGXSA-N 0 0 269.325 3.649 50 10 CHCARN O=C1N=C(Nc2ccccc2)SC1=Cc1cccs1 ZINC000005214196 170076634 /nfs/dbraw/zinc/07/66/34/170076634.db2.gz IJDVDZUKMOBGCV-FMIVXFBMSA-N 0 0 286.381 3.831 50 10 CHCARN Cc1cc(-c2csc(N)n2)c(C)n1-c1ccccc1F ZINC000007763035 170301220 /nfs/dbraw/zinc/30/12/20/170301220.db2.gz BJMITAMZOIULLR-UHFFFAOYSA-N 0 0 287.363 3.939 50 10 CHCARN COc1ccc(-c2nc(-c3ccc(O)c(O)c3)cs2)cc1 ZINC000014180639 170621776 /nfs/dbraw/zinc/62/17/76/170621776.db2.gz XCXGTBIMEMTBNK-UHFFFAOYSA-N 0 0 299.351 3.897 50 10 CHCARN Cc1cc(C=O)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000020284986 171133429 /nfs/dbraw/zinc/13/34/29/171133429.db2.gz NUDQXWJVLHVXDT-UHFFFAOYSA-N 0 0 265.259 3.508 50 10 CHCARN COc1cccc(CNc2cccc(Cl)c2F)c1O ZINC000020472353 171215026 /nfs/dbraw/zinc/21/50/26/171215026.db2.gz DDDSZEKDMJDHFT-UHFFFAOYSA-N 0 0 281.714 3.805 50 10 CHCARN Cc1ccccc1C(=O)NCc1ccc(N2CCCC2)cc1 ZINC000010113471 260039575 /nfs/dbraw/zinc/03/95/75/260039575.db2.gz LLQDOIQVUWOJTD-UHFFFAOYSA-N 0 0 294.398 3.525 50 10 CHCARN O=C(NCc1ccc(N2CCCC2)cc1)Nc1ccccc1 ZINC000010113484 260039601 /nfs/dbraw/zinc/03/96/01/260039601.db2.gz BDPGEZJDKHINSR-UHFFFAOYSA-N 0 0 295.386 3.609 50 10 CHCARN CCO[C@H](C)c1nc(CSc2nccs2)cs1 ZINC000096418339 567897044 /nfs/dbraw/zinc/89/70/44/567897044.db2.gz TXOPEOANCLGSTO-MRVPVSSYSA-N 0 0 286.447 3.989 50 10 CHCARN CCOC(=O)c1sc2nc(-c3ccccc3)ccc2c1N ZINC000000060349 567817459 /nfs/dbraw/zinc/81/74/59/567817459.db2.gz RHLVCLJIDVQESM-UHFFFAOYSA-N 0 0 298.367 3.722 50 10 aggregator CHCARN Cc1cccnc1Nc1nc(-c2ccc(O)c(O)c2)cs1 ZINC000000202242 567822190 /nfs/dbraw/zinc/82/21/90/567822190.db2.gz UPHYVKGODXLYCF-UHFFFAOYSA-N 0 0 299.355 3.668 50 10 CHCARN COc1ccc(NCc2cc(Cl)ccc2O)cc1 ZINC000002544777 567847687 /nfs/dbraw/zinc/84/76/87/567847687.db2.gz FLNUSSGYUQISIQ-UHFFFAOYSA-N 0 0 263.724 3.666 50 10 CHCARN O=C1C=CC(=O)N1c1ccc(/N=N/c2ccccc2)cc1 ZINC000004410213 567857394 /nfs/dbraw/zinc/85/73/94/567857394.db2.gz DVNPYLMPVFDKGZ-ISLYRVAYSA-N 0 0 277.283 3.531 50 10 CHCARN Cc1ccc(C)n1-c1ccc(N)c(C(F)(F)F)c1 ZINC000012481120 567863590 /nfs/dbraw/zinc/86/35/90/567863590.db2.gz JQCGDDYTRIDQIX-UHFFFAOYSA-N 0 0 254.255 3.695 50 10 CHCARN COc1ccc(/C=C2\C=C(c3ccc(C)cc3)OC2=O)cc1 ZINC000012630554 567863907 /nfs/dbraw/zinc/86/39/07/567863907.db2.gz JGOTVAXIWAWIIS-LFIBNONCSA-N 0 0 292.334 3.985 50 10 CHCARN Oc1ccc(-c2nc(-c3ccc(O)c(O)c3)cs2)cc1 ZINC000013126612 567865071 /nfs/dbraw/zinc/86/50/71/567865071.db2.gz FSQMZTBSNBWMOW-UHFFFAOYSA-N 0 0 285.324 3.594 50 10 aggregator CHCARN CCOc1ccc(-n2c(C)cc(C=O)c2C)cc1OCC ZINC000019806614 567879138 /nfs/dbraw/zinc/87/91/38/567879138.db2.gz GYZGVCCIXVKPGS-UHFFFAOYSA-N 0 0 287.359 3.704 50 10 CHCARN CC(C)N1C(=O)/C(=C\C=C\c2ccccc2)SC1=S ZINC000019893246 567879464 /nfs/dbraw/zinc/87/94/64/567879464.db2.gz RRZHTGRCXODLJQ-DEKJKZHBSA-N 0 0 289.425 3.852 50 10 CHCARN COc1cc(OC)c(NCc2ccccc2O)cc1Cl ZINC000019910862 567879536 /nfs/dbraw/zinc/87/95/36/567879536.db2.gz XHFZEBPWGTVHLM-UHFFFAOYSA-N 0 0 293.750 3.675 50 10 CHCARN CCC(=O)N[C@H](C)c1ccc(N2CCC(C)CC2)cc1 ZINC000098086232 567907624 /nfs/dbraw/zinc/90/76/24/567907624.db2.gz ROGUJHHILZKHQO-CQSZACIVSA-N 0 0 274.408 3.510 50 10 CHCARN CC1(C)C(=O)N(c2ccccc2)[C@@H]1c1ccccc1O ZINC000000108815 567923266 /nfs/dbraw/zinc/92/32/66/567923266.db2.gz PUCXBUHSSXLPTC-OAHLLOKOSA-N 0 0 267.328 3.506 50 10 CHCARN CC1=NN(c2ccccc2)C(=O)C1=CNc1ccccc1C ZINC000100503379 567927565 /nfs/dbraw/zinc/92/75/65/567927565.db2.gz AMQXWOZFRGJOOB-FOWTUZBSSA-N 0 0 291.354 3.714 50 10 CHCARN Oc1ccc(F)cc1C1=NN[C@H](c2ccc(Cl)cc2)C1 ZINC000000502294 567940843 /nfs/dbraw/zinc/94/08/43/567940843.db2.gz DKNYGBZIPJELHT-ZDUSSCGKSA-N 0 0 290.725 3.623 50 10 CHCARN CC(C)C(=O)N[C@@H](C)c1ccc(N2CCC[C@H](C)C2)cc1 ZINC000107041824 567943539 /nfs/dbraw/zinc/94/35/39/567943539.db2.gz TYGKGHHEHUJRPJ-GJZGRUSLSA-N 0 0 288.435 3.756 50 10 CHCARN COc1ccc(N2Cc3cc(C)c(C)cc3C2)c(OC)c1 ZINC000000479800 570277821 /nfs/dbraw/zinc/27/78/21/570277821.db2.gz XGNDXOSXDZOHFW-UHFFFAOYSA-N 0 0 283.371 3.841 50 10 CHCARN O=C1c2ccccc2C(=O)c2c3ncccc3cc(Cl)c21 ZINC000004981525 1120937421 /nfs/dbraw/zinc/93/74/21/1120937421.db2.gz JJJXTGRDIGDGKY-UHFFFAOYSA-N 0 0 293.709 3.664 50 10 CHCARN Cc1ccccc1-c1cc2c(nn1)-c1ccccc1C2=O ZINC000004060064 230368144 /nfs/dbraw/zinc/36/81/44/230368144.db2.gz KKPUXQRFWHNBLA-UHFFFAOYSA-N 0 0 272.307 3.663 50 10 CHCARN O=[N+]([O-])c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1cccnc1)N2 ZINC000107174552 186161505 /nfs/dbraw/zinc/16/15/05/186161505.db2.gz IONRHTXGCREHOZ-CPUCHLNUSA-N 0 0 293.326 3.816 50 10 CHCARN c1ccc2sc(-c3ccc(N4CCOCC4)cc3)nc2c1 ZINC000000019643 134516545 /nfs/dbraw/zinc/51/65/45/134516545.db2.gz UNGGLDZQUWFXEF-UHFFFAOYSA-N 0 0 296.395 3.800 50 10 CHCARN O=C1c2ccccc2C(=O)C1(Cl)c1ccc(Cl)cc1 ZINC000003121963 169857815 /nfs/dbraw/zinc/85/78/15/169857815.db2.gz ZFWBDPMOHPXUGV-UHFFFAOYSA-N 0 0 291.133 3.853 50 10 CHCARN CCN1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S ZINC000004966260 170046490 /nfs/dbraw/zinc/04/64/90/170046490.db2.gz VGKYCYJXUJDIAE-JXMROGBWSA-N 0 0 283.805 3.561 50 10 CHCARN O=C1c2ccccc2C(=O)c2c(Cl)ccc(Cl)c21 ZINC000004975455 170047854 /nfs/dbraw/zinc/04/78/54/170047854.db2.gz CAHGWVAXFJXDNI-UHFFFAOYSA-N 0 0 277.106 3.769 50 10 CHCARN Nc1ccc(Oc2ccc([N+](=O)[O-])c3ncccc23)cc1 ZINC000006584310 170215754 /nfs/dbraw/zinc/21/57/54/170215754.db2.gz AVYMLOCKZBKEFZ-UHFFFAOYSA-N 0 0 281.271 3.518 50 10 CHCARN CCc1cccc(NCc2cccc(OC)c2O)c1 ZINC000019962172 170944431 /nfs/dbraw/zinc/94/44/31/170944431.db2.gz AOLTUAFTBXVUNX-UHFFFAOYSA-N 0 0 257.333 3.575 50 10 CHCARN COc1cccc(CNc2cc(C)ccc2C)c1O ZINC000019964617 170946103 /nfs/dbraw/zinc/94/61/03/170946103.db2.gz BGFNANQOEZWCOL-UHFFFAOYSA-N 0 0 257.333 3.630 50 10 CHCARN C[C@@H]1CCCC[N@@H+]1Cc1cc(Cl)c2cccnc2c1[O-] ZINC000021486902 171304633 /nfs/dbraw/zinc/30/46/33/171304633.db2.gz JYYGLOIYBKYPCE-LLVKDONJSA-N 0 0 290.794 3.968 50 10 CHCARN CCSc1ncc(-c2ccccc2)n1C[C@@H]1CCCO1 ZINC000058505354 175626064 /nfs/dbraw/zinc/62/60/64/175626064.db2.gz UWGSPHZOPMRSNK-AWEZNQCLSA-N 0 0 288.416 3.841 50 10 CHCARN OCCC=C1c2ccccc2CCc2ccccc21 ZINC000003132889 260011004 /nfs/dbraw/zinc/01/10/04/260011004.db2.gz PWBZLGMAGUBPGP-UHFFFAOYSA-N 0 0 250.341 3.599 50 10 CHCARN CN1C(=O)/C(=C/c2ccc3ccccc3c2)SC1=S ZINC000001206161 566840292 /nfs/dbraw/zinc/84/02/92/566840292.db2.gz KWIMSIITCVUUPX-LCYFTJDESA-N 0 0 285.393 3.671 50 10 CHCARN Oc1ccc(Cl)cc1C1=NN[C@@H](c2cccs2)C1 ZINC000013121723 567116558 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/nfs/dbraw/zinc/87/49/95/567874995.db2.gz QPTCKRKWXXPPQS-FMIVXFBMSA-N 0 0 290.366 3.710 50 10 CHCARN COc1cccc(CNc2ccc(C)cc2C)c1O ZINC000019877432 567879825 /nfs/dbraw/zinc/87/98/25/567879825.db2.gz RRSBUFUOCKAPPP-UHFFFAOYSA-N 0 0 257.333 3.630 50 10 CHCARN CCOC(=O)c1ccc(/N=N/N2CCCCCC2)cc1 ZINC000000082276 567907929 /nfs/dbraw/zinc/90/79/29/567907929.db2.gz SCESOHVNRQDFIW-WUKNDPDISA-N 0 0 275.352 3.738 50 10 CHCARN CCN1C(=O)/C(=C\c2ccc([C@H]3C[C@@H]3C)o2)SC1=S ZINC000097472336 567910452 /nfs/dbraw/zinc/91/04/52/567910452.db2.gz QOCOSZAODXLWTF-KQTIDZRHSA-N 0 0 293.413 3.624 50 10 CHCARN CCOC(=O)c1cc(N)c(/C=C\c2cccs2)s1 ZINC000033317438 570253463 /nfs/dbraw/zinc/25/34/63/570253463.db2.gz XOJTVIXKDDZGGD-WAYWQWQTSA-N 0 0 279.386 3.739 50 10 CHCARN CCN1C(=O)/C(=C/c2cc(C)ccc2C)SC1=S ZINC000003338115 570275236 /nfs/dbraw/zinc/27/52/36/570275236.db2.gz NFAPPPOOEAVETL-WQLSENKSSA-N 0 0 277.414 3.525 50 10 CHCARN Nc1nn(-c2ccccc2)c(N)c1N=Nc1ccccc1F ZINC000252633606 570376924 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Cc1ccc(/C=C2/C=C(c3ccc(C)cc3)OC2=O)o1 ZINC000000298010 567824212 /nfs/dbraw/zinc/82/42/12/567824212.db2.gz LEINUBALYPYYNR-ZROIWOOFSA-N 0 0 266.296 3.878 50 10 CHCARN Oc1ccc(F)cc1C1=NN[C@H](c2ccccc2Cl)C1 ZINC000000462798 567831722 /nfs/dbraw/zinc/83/17/22/567831722.db2.gz IAYURWDCOHOUAQ-ZDUSSCGKSA-N 0 0 290.725 3.623 50 10 CHCARN COc1ccc(-n2c(C)cc(C=O)c2C)cc1Cl ZINC000000463600 567831764 /nfs/dbraw/zinc/83/17/64/567831764.db2.gz VUAKKOJYUBLTDB-UHFFFAOYSA-N 0 0 263.724 3.569 50 10 CHCARN Cc1ccc(/C=C2\SC(=S)N(C(C)C)C2=O)cc1 ZINC000001189997 567836505 /nfs/dbraw/zinc/83/65/05/567836505.db2.gz YDOMQDOQNKFMNM-WQLSENKSSA-N 0 0 277.414 3.605 50 10 CHCARN O=C1c2ccccc2C(=O)c2cc3ccccc3cc21 ZINC000003848023 567853849 /nfs/dbraw/zinc/85/38/49/567853849.db2.gz LZPBKINTWROMEA-UHFFFAOYSA-N 0 0 258.276 3.615 50 10 in-vitro CHCARN COc1cc2c(c([N+](=O)[O-])c1)N[C@H](C(C)C)[C@@H]1CC=C[C@@H]21 ZINC000012382058 567862978 /nfs/dbraw/zinc/86/29/78/567862978.db2.gz PJSSVBZCPVCAKH-LALPHHSUSA-N 0 0 288.347 3.713 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/nfs/dbraw/zinc/88/74/29/567887429.db2.gz NBXOPMSVGPSIMV-UHFFFAOYSA-N 0 0 253.773 3.668 50 10 CHCARN C/C(=C1\C(C)=NN(c2ccccc2)C1=O)c1ccc(O)cc1 ZINC000299804275 567892613 /nfs/dbraw/zinc/89/26/13/567892613.db2.gz NPSRFEJTXYYMNV-ATVHPVEESA-N 0 0 292.338 3.588 50 10 CHCARN CN(C)c1ccc(NCc2cc(Cl)ccc2O)cc1 ZINC000057611237 567895189 /nfs/dbraw/zinc/89/51/89/567895189.db2.gz WYQGZAULGFFJBF-UHFFFAOYSA-N 0 0 276.767 3.724 50 10 CHCARN CCc1ccc(C2=C/C(=C/c3cccnc3)C(=O)O2)cc1 ZINC000000053333 567905790 /nfs/dbraw/zinc/90/57/90/567905790.db2.gz WGGCMPMKURTQTJ-YBEGLDIGSA-N 0 0 277.323 3.625 50 10 CHCARN CN(N=Nc1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000252599714 567930073 /nfs/dbraw/zinc/93/00/73/567930073.db2.gz DKMHSWCFQGQCIK-UHFFFAOYSA-N 0 0 256.265 3.730 50 10 CHCARN COc1ccc2c(/C=C3\C(=O)Nc4ccccc43)c[nH]c2c1 ZINC000062001379 567931683 /nfs/dbraw/zinc/93/16/83/567931683.db2.gz VBCKSGCNQFNTJJ-NVNXTCNLSA-N 0 0 290.322 3.669 50 10 biogenic CHCARN CCc1ccc(NCc2cccc(OC)c2O)cc1 ZINC000000397811 567936338 /nfs/dbraw/zinc/93/63/38/567936338.db2.gz UQZQVINSOOJRKA-UHFFFAOYSA-N 0 0 257.333 3.575 50 10 CHCARN COc1cccc(/C=C2/C(C)=NN(c3ccccc3)C2=O)c1 ZINC000102594917 567941739 /nfs/dbraw/zinc/94/17/39/567941739.db2.gz YWOISYDZMBBSKW-ATVHPVEESA-N 0 0 292.338 3.501 50 10 CHCARN Cc1ccc(C2=C/C(=C\c3cccc(O)c3)C(=O)O2)cc1 ZINC000013895869 570221876 /nfs/dbraw/zinc/22/18/76/570221876.db2.gz YBDKUNVZCCEADY-OQLLNIDSSA-N 0 0 278.307 3.682 50 10 CHCARN COc1ccc(-c2cc3n(c2)CCn2c(C)ccc2-3)cc1 ZINC000000354278 570264823 /nfs/dbraw/zinc/26/48/23/570264823.db2.gz PDLQSHXLLFBGAS-UHFFFAOYSA-N 0 0 278.355 3.954 50 10 CHCARN Cc1cc(C(=O)Nc2cccnc2)c(C)n1-c1ccccc1 ZINC000013161827 570360750 /nfs/dbraw/zinc/36/07/50/570360750.db2.gz XQPIJCQNYRFZTM-UHFFFAOYSA-N 0 0 291.354 3.741 50 10 CHCARN CC(=O)OCC(=O)Nc1ccc(N=Nc2ccccc2)cc1 ZINC000254448729 1129695192 /nfs/dbraw/zinc/69/51/92/1129695192.db2.gz KKOWKUPKJJPEDO-UHFFFAOYSA-N 0 0 297.314 3.604 50 10 CHCARN CCOc1ccc(C2=C/C(=C/c3ccc(C)o3)C(=O)O2)cc1 ZINC000015722914 1129837084 /nfs/dbraw/zinc/83/70/84/1129837084.db2.gz SGEXIFZPSAVTFK-UVTDQMKNSA-N 0 0 296.322 3.968 50 10 CHCARN CN(C)c1ccc(/C=C/[C@](C)(O)c2ccccc2)cc1 ZINC000000196844 169571038 /nfs/dbraw/zinc/57/10/38/169571038.db2.gz YJHJPVBBSXKVOJ-JKGDOXCYSA-N 0 0 267.372 3.674 50 10 CHCARN O=C1OC(c2ccccc2)=C/C1=C/c1cccc([N+](=O)[O-])c1 ZINC000000197035 169571639 /nfs/dbraw/zinc/57/16/39/169571639.db2.gz MASNVHVHLSZAQS-ZROIWOOFSA-N 0 0 293.278 3.576 50 10 CHCARN Nc1ccc(Oc2ccc(Br)cc2)cc1 ZINC000000225800 169580440 /nfs/dbraw/zinc/58/04/40/169580440.db2.gz ZQMNUMBREHBKEB-UHFFFAOYSA-N 0 0 264.122 3.824 50 10 CHCARN Oc1ccccc1CNc1cccc(Br)c1 ZINC000000395187 169628975 /nfs/dbraw/zinc/62/89/75/169628975.db2.gz SWSKVMLCFJTTNC-UHFFFAOYSA-N 0 0 278.149 3.767 50 10 CHCARN COC(=O)C1=C(C)Nc2cc(C(F)(F)F)ccc2S1 ZINC000000448109 169643247 /nfs/dbraw/zinc/64/32/47/169643247.db2.gz SDLBCBMTASDLAO-UHFFFAOYSA-N 0 0 289.278 3.628 50 10 CHCARN S=C(NCc1ccccn1)Nc1cccc2ccccc21 ZINC000000459125 169646183 /nfs/dbraw/zinc/64/61/83/169646183.db2.gz XYBPGYPHTHCBOC-UHFFFAOYSA-N 0 0 293.395 3.721 50 10 CHCARN CCN(CC)c1ccc(-n2c(C)cc(C=O)c2C)cc1 ZINC000004701848 170001272 /nfs/dbraw/zinc/00/12/72/170001272.db2.gz NCCDUMYZCJREKV-UHFFFAOYSA-N 0 0 270.376 3.753 50 10 CHCARN CC(C)CN1C(=O)/C(=C\c2cccs2)SC1=S ZINC000005497874 170104843 /nfs/dbraw/zinc/10/48/43/170104843.db2.gz KVEIPRWIMPMKBJ-UXBLZVDNSA-N 0 0 283.443 3.605 50 10 CHCARN O=[N+]([O-])c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccn1)N2 ZINC000005800806 170141456 /nfs/dbraw/zinc/14/14/56/170141456.db2.gz GAONAQSHBSAABK-IIYDPXPESA-N 0 0 293.326 3.816 50 10 CHCARN Cc1ccc(/C=C2\C=C(c3ccc(C)cc3)OC2=O)o1 ZINC000006076744 170174135 /nfs/dbraw/zinc/17/41/35/170174135.db2.gz LEINUBALYPYYNR-NTEUORMPSA-N 0 0 266.296 3.878 50 10 CHCARN CC(C)N1C(=O)/C(=C/c2ccccc2Cl)SC1=S ZINC000001188125 567836348 /nfs/dbraw/zinc/83/63/48/567836348.db2.gz ADKFCEQTIWMYEC-XFFZJAGNSA-N 0 0 297.832 3.950 50 10 CHCARN O=[N+]([O-])c1ccc2c3c1[C@@H]1C=CC[C@@H]1CN3C[C@H]1CC=C[C@@H]21 ZINC000247409609 566829404 /nfs/dbraw/zinc/82/94/04/566829404.db2.gz PCLDVAXURCIUCS-AAVRWANBSA-N 0 0 294.354 3.748 50 10 CHCARN O=C1N=C(NC2CCCCC2)SC1=Cc1cccs1 ZINC000065551833 567009648 /nfs/dbraw/zinc/00/96/48/567009648.db2.gz ZJCRIQYCLDDFPC-FMIVXFBMSA-N 0 0 292.429 3.641 50 10 CHCARN FC(F)(F)c1ccc(Cl)c(/N=N/N2CCOCC2)c1 ZINC000000075137 567817638 /nfs/dbraw/zinc/81/76/38/567817638.db2.gz KJMPBXGDXXEWKT-WUKNDPDISA-N 0 0 293.676 3.690 50 10 CHCARN Nc1ncccc1OCc1ccc(Cl)c(Cl)c1 ZINC000000131798 567819372 /nfs/dbraw/zinc/81/93/72/567819372.db2.gz VOTVZLZLBKYLNJ-UHFFFAOYSA-N 0 0 269.131 3.550 50 10 CHCARN CN(C)c1cccc(NC(=O)c2ccccc2Cl)c1 ZINC000000784059 567834825 /nfs/dbraw/zinc/83/48/25/567834825.db2.gz PESQMWWRUPVBJB-UHFFFAOYSA-N 0 0 274.751 3.658 50 10 CHCARN Cc1cccnc1Nc1nc(-c2ccncc2)cs1 ZINC000000813412 567835168 /nfs/dbraw/zinc/83/51/68/567835168.db2.gz DAHDSOFNKLALLL-UHFFFAOYSA-N 0 0 268.345 3.652 50 10 CHCARN Cc1ccc(/C=C2/SC(=S)N(CC(C)C)C2=O)cc1 ZINC000001182221 567836410 /nfs/dbraw/zinc/83/64/10/567836410.db2.gz MXROCRZAZQZQBU-MDWZMJQESA-N 0 0 291.441 3.852 50 10 CHCARN CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S ZINC000001158995 567836423 /nfs/dbraw/zinc/83/64/23/567836423.db2.gz JNIFMGZWSVWZMS-FLIBITNWSA-N 0 0 297.832 3.951 50 10 CHCARN CC(C)(C)c1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000003860875 567854207 /nfs/dbraw/zinc/85/42/07/567854207.db2.gz YTPSFXZMJKMUJE-UHFFFAOYSA-N 0 0 264.324 3.760 50 10 biogenic CHCARN CCN1C(=O)/C(=C\C(C)=C\c2ccccc2)SC1=S ZINC000004477968 567857777 /nfs/dbraw/zinc/85/77/77/567857777.db2.gz YPDFZFLJWFYJOX-HOJJKJLFSA-N 0 0 289.425 3.854 50 10 CHCARN CCOC(=O)[C@@H]1Nc2c(C)c(Cl)ccc2[C@@H]2C=CC[C@H]21 ZINC000012138195 567862116 /nfs/dbraw/zinc/86/21/16/567862116.db2.gz JNBOCINZSVUYDA-UEKVPHQBSA-N 0 0 291.778 3.665 50 10 CHCARN COc1cccc(-c2nc(-c3ccc(O)c(O)c3)cs2)c1 ZINC000012782351 567864010 /nfs/dbraw/zinc/86/40/10/567864010.db2.gz XNDVSRUJGAMGGK-UHFFFAOYSA-N 0 0 299.351 3.897 50 10 CHCARN COc1ccc(-c2nc([N-][NH+]=C3C=CC(=O)C=C3)n[nH]2)cc1 ZINC000013125102 567865105 /nfs/dbraw/zinc/86/51/05/567865105.db2.gz QXOSWWINRFHISZ-HTXNQAPBSA-N 0 0 295.302 3.601 50 10 CHCARN Oc1ccc(-c2csc(COc3ccccc3)n2)cc1O ZINC000014185071 567868527 /nfs/dbraw/zinc/86/85/27/567868527.db2.gz BYUPLADTBLGLEK-UHFFFAOYSA-N 0 0 299.351 3.800 50 10 CHCARN COc1ccc(Cl)cc1NCc1ccccc1O ZINC000019914100 567879545 /nfs/dbraw/zinc/87/95/45/567879545.db2.gz GMBFNCZBUNIWEO-UHFFFAOYSA-N 0 0 263.724 3.666 50 10 CHCARN CC(C)C(=O)N[C@H](C)c1ccc(N2CCC[C@H](C)C2)cc1 ZINC000072438040 567902396 /nfs/dbraw/zinc/90/23/96/567902396.db2.gz TYGKGHHEHUJRPJ-LSDHHAIUSA-N 0 0 288.435 3.756 50 10 CHCARN CC1=NN(c2ccccc2)C(=S)/C1=C\N1CCCCC1 ZINC000032693729 1128406961 /nfs/dbraw/zinc/40/69/61/1128406961.db2.gz MEKGORKATMUSKL-QINSGFPZSA-N 0 0 285.416 3.580 50 10 CHCARN Cc1cc(/C=C2\C(=O)Nc3cc(Cl)ccc32)c(C)[nH]1 ZINC000023653640 1118210967 /nfs/dbraw/zinc/21/09/67/1118210967.db2.gz ZYNUYKHEVQVMRH-MLPAPPSSSA-N 0 0 272.735 3.778 50 10 CHCARN CC1=NN(c2ccccc2)C(=O)C1=CNc1ccccc1C ZINC000100926487 185730199 /nfs/dbraw/zinc/73/01/99/185730199.db2.gz AMQXWOZFRGJOOB-VBKFSLOCSA-N 0 0 291.354 3.714 50 10 CHCARN Cc1ccc(C)n1-c1ccc(-c2csnn2)cc1 ZINC000000106590 169538181 /nfs/dbraw/zinc/53/81/81/169538181.db2.gz DQAGFPLBBSAUOE-UHFFFAOYSA-N 0 0 255.346 3.613 50 10 CHCARN CNc1ccc(C)cc1C(=O)c1ccc(Cl)cc1 ZINC000001514109 169711156 /nfs/dbraw/zinc/71/11/56/169711156.db2.gz KEPYOYIUABRUOO-UHFFFAOYSA-N 0 0 259.736 3.921 50 10 CHCARN O=C1c2cccc(Cl)c2C(=O)c2cccc(Cl)c21 ZINC000003860347 169917362 /nfs/dbraw/zinc/91/73/62/169917362.db2.gz MQIUMARJCOGCIM-UHFFFAOYSA-N 0 0 277.106 3.769 50 10 CHCARN Cc1ccc(C=C2SC(Nc3ccc(C)cc3)=NC2=O)o1 ZINC000005812619 170142415 /nfs/dbraw/zinc/14/24/15/170142415.db2.gz IHVQMJVAFFVFND-NTEUORMPSA-N 0 0 298.367 3.979 50 10 CHCARN O=[N+]([O-])c1ccc([C@@H]2CCNc3ccccc3N2)cc1 ZINC000006732140 170235937 /nfs/dbraw/zinc/23/59/37/170235937.db2.gz BCMPGVGSPVNQHE-ZDUSSCGKSA-N 0 0 269.304 3.564 50 10 CHCARN Cc1cc(-c2csc(N)n2)c(C)n1-c1cccc(F)c1 ZINC000007763052 170301238 /nfs/dbraw/zinc/30/12/38/170301238.db2.gz SFJHDIDHQRXXCG-UHFFFAOYSA-N 0 0 287.363 3.939 50 10 CHCARN Oc1ccc(-c2csc(-c3cccs3)n2)cc1O ZINC000014199966 170624812 /nfs/dbraw/zinc/62/48/12/170624812.db2.gz XQTIWOJOYZYRMQ-UHFFFAOYSA-N 0 0 275.354 3.950 50 10 CHCARN CCOc1cccc(CNc2ccccc2CC)c1O ZINC000019956558 170941406 /nfs/dbraw/zinc/94/14/06/170941406.db2.gz PBWJFZJINQEZFR-UHFFFAOYSA-N 0 0 271.360 3.965 50 10 CHCARN COc1cc(/C=C2/C=C(c3ccccc3)OC2=O)ccc1C ZINC000022228752 171379938 /nfs/dbraw/zinc/37/99/38/171379938.db2.gz ZBVUKIHEROKRTR-YBEGLDIGSA-N 0 0 292.334 3.985 50 10 CHCARN CSc1ncc(-c2ccc(Br)cc2)n1C ZINC000044085239 175141204 /nfs/dbraw/zinc/14/12/04/175141204.db2.gz LTSOGIDJASDUQO-UHFFFAOYSA-N 0 0 283.194 3.572 50 10 CHCARN C[C@@H]1CCCN(c2ccc(CNC(=O)C(C)(C)C)cc2)C1 ZINC000072115668 176318297 /nfs/dbraw/zinc/31/82/97/176318297.db2.gz VLLUPTYKMJIHOT-CQSZACIVSA-N 0 0 288.435 3.585 50 10 CHCARN Cc1cccc(C(=O)NCc2ccc(N3CCCC3)cc2)c1 ZINC000010113501 260039569 /nfs/dbraw/zinc/03/95/69/260039569.db2.gz UEKUXPRNKRFTFV-UHFFFAOYSA-N 0 0 294.398 3.525 50 10 CHCARN Cc1ccc(C)n1-c1cccc(C(=O)OC(C)C)c1 ZINC000000487286 570273904 /nfs/dbraw/zinc/27/39/04/570273904.db2.gz ARPIUNUYZFAQCA-UHFFFAOYSA-N 0 0 257.333 3.659 50 10 CHCARN Fc1ccc(-n2ccc(CSc3nccs3)n2)cc1 ZINC000084421996 566881288 /nfs/dbraw/zinc/88/12/88/566881288.db2.gz FZOUIFOKKNNYTJ-UHFFFAOYSA-N 0 0 291.376 3.760 50 10 CHCARN C[C@]12OCC[C@H]1[C@H](c1ccccc1O)Nc1ccccc12 ZINC000071771855 567091115 /nfs/dbraw/zinc/09/11/15/567091115.db2.gz KWMHGJYCAUEFMW-JCGIZDLHSA-N 0 0 281.355 3.811 50 10 CHCARN Cc1cc(/C=C2/C(=O)Nc3ccccc32)c(C)n1C1CC1 ZINC000003201886 567161954 /nfs/dbraw/zinc/16/19/54/567161954.db2.gz SOEKJSGSFVBJEK-MHWRWJLKSA-N 0 0 278.355 3.933 50 10 CHCARN Cc1ccc2c(c1)N[C@H](c1ccc(N(C)C)cc1)O2 ZINC000000145079 567820014 /nfs/dbraw/zinc/82/00/14/567820014.db2.gz UXVPRBJABPZLAA-INIZCTEOSA-N 0 0 254.333 3.564 50 10 CHCARN 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/nfs/dbraw/zinc/36/58/82/170365882.db2.gz PLVQKZDCNDFBIW-YFHOEESVSA-N 0 0 283.443 3.668 50 10 CHCARN CCOc1cccc(CNc2ccc(CC)cc2)c1O ZINC000019955284 170941035 /nfs/dbraw/zinc/94/10/35/170941035.db2.gz SSGJYWUJGRAGRT-UHFFFAOYSA-N 0 0 271.360 3.965 50 10 CHCARN Oc1ccc(Cl)cc1[C@H]1CC(c2ccc(F)cc2)=NN1 ZINC000020390540 171179486 /nfs/dbraw/zinc/17/94/86/171179486.db2.gz QDTKTHHQYHIFJL-CQSZACIVSA-N 0 0 290.725 3.623 50 10 CHCARN O=C1N=C(N2CCCCC2)S/C1=C/C=C/c1ccccc1 ZINC000033515027 171811209 /nfs/dbraw/zinc/81/12/09/171811209.db2.gz IYNWEATXUYGDOF-UNRYZTPYSA-N 0 0 298.411 3.699 50 10 CHCARN CCC(=O)N[C@H](C)c1ccc(N2CCC[C@H](C)C2)cc1 ZINC000072116107 176318757 /nfs/dbraw/zinc/31/87/57/176318757.db2.gz USANONINUKRCLW-UONOGXRCSA-N 0 0 274.408 3.510 50 10 CHCARN O=C1Nc2ccccc2/C1=C/c1c[nH]c2ccccc12 ZINC000012902549 567116613 /nfs/dbraw/zinc/11/66/13/567116613.db2.gz XCGXAWJRNVHWAI-ZROIWOOFSA-N 0 0 260.296 3.661 50 10 biogenic CHCARN Cc1ccncc1C1=CCN(c2ccnc(C(C)C)n2)CC1 ZINC000095943720 567136935 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CCN1C(=O)/C(=C/c2cccc(Cl)c2)SC1=S ZINC000002308252 169785282 /nfs/dbraw/zinc/78/52/82/169785282.db2.gz KNCDVMKWYVOGIS-YFHOEESVSA-N 0 0 283.805 3.561 50 10 CHCARN O=C1OC(c2cccs2)=C/C1=C\c1cccs1 ZINC000004679420 169997426 /nfs/dbraw/zinc/99/74/26/169997426.db2.gz NFBSMQJLVCRNEK-VQHVLOKHSA-N 0 0 260.339 3.791 50 10 CHCARN Cc1ccc(C2=NC(C)(C)N[C@@H](c3ccccc3O)C2)cc1 ZINC000004729709 170007183 /nfs/dbraw/zinc/00/71/83/170007183.db2.gz CVUDKDYDXRFYAB-QGZVFWFLSA-N 0 0 294.398 3.960 50 10 CHCARN COC1=CC(=NNc2ccccc2)C=C(C=O)C1=O ZINC000005010101 170054772 /nfs/dbraw/zinc/05/47/72/170054772.db2.gz GRIYOZFWSAMSQF-FOCLMDBBSA-N 0 0 256.261 3.629 50 10 CHCARN CN(C)c1ccc(/N=N/c2ccc(C=O)cc2)cc1 ZINC000005317940 170085082 /nfs/dbraw/zinc/08/50/82/170085082.db2.gz CVURSMYMOJMTTI-WUKNDPDISA-N 0 0 253.305 3.981 50 10 CHCARN COc1ccccc1NN=C1C=CC(=O)C(C=O)=C1 ZINC000006182587 170181207 /nfs/dbraw/zinc/18/12/07/170181207.db2.gz DOTFNTYQQLWVFT-FOCLMDBBSA-N 0 0 256.261 3.629 50 10 CHCARN 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