smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ncnc2c1NC1=C(S2)C(=S)CC(C)(C)C1 ZINC000136503197 346091648 /nfs/dbraw/zinc/09/16/48/346091648.db2.gz POJDEURTMLBIPQ-UHFFFAOYSA-N 0 0 293.417 3.404 50 10 CGCARN Nc1c(Cl)cc(Cl)c2c1C(=O)c1ccccc1C2=O ZINC000004192721 368534809 /nfs/dbraw/zinc/53/48/09/368534809.db2.gz HVNFHSIIPHSECS-UHFFFAOYSA-N 0 0 292.121 3.351 50 10 CGCARN Cc1ccc(NC=C2SC(=S)N(C)C2=O)cc1Cl ZINC000006449771 368567577 /nfs/dbraw/zinc/56/75/77/368567577.db2.gz IAWNZEQOZQKIGP-UXBLZVDNSA-N 0 0 298.820 3.392 50 10 CGCARN CN(C)c1ccc(-c2nc3cc(Cl)cnc3[nH]2)cc1 ZINC000016186508 368708675 /nfs/dbraw/zinc/70/86/75/368708675.db2.gz ZVFVCZFMGYYLHN-UHFFFAOYSA-N 0 0 272.739 3.344 50 10 CGCARN Cc1cc(Cl)ccc1OCC(=O)Nc1ccc(N)cc1 ZINC000019736126 368761489 /nfs/dbraw/zinc/76/14/89/368761489.db2.gz BYIQRNYXMXZEBM-UHFFFAOYSA-N 0 0 290.750 3.248 50 10 CGCARN Cc1cc(OCC(=O)Nc2ccc(N)cc2)ccc1Cl ZINC000019736058 368761515 /nfs/dbraw/zinc/76/15/15/368761515.db2.gz FJCCFXUPYWVWTK-UHFFFAOYSA-N 0 0 290.750 3.248 50 10 CGCARN CC(C)=C1SC(=S)N(CNc2ccccc2)C1=O ZINC000334160649 206123472 /nfs/dbraw/zinc/12/34/72/206123472.db2.gz JJLNXVFGXIVCDQ-UHFFFAOYSA-N 0 0 278.402 3.210 50 10 CGCARN Cc1cc(=O)oc2c1ccc([O-])c2C[NH+]1CCC(C)CC1 ZINC000000140922 291658784 /nfs/dbraw/zinc/65/87/84/291658784.db2.gz GQMOZDUTTMUMKI-UHFFFAOYSA-N 0 0 287.359 3.039 50 10 biogenic CGCARN CN(C)c1ccc(-c2nc([C@@H]3CCOC3)cs2)cc1 ZINC000273951125 378761079 /nfs/dbraw/zinc/76/10/79/378761079.db2.gz UWJYBRCIGYSWIT-GFCCVEGCSA-N 0 0 274.389 3.380 50 10 CGCARN CCN(CC)c1ccc([C@H]2Nc3ccccc3C(=O)N2)cc1 ZINC000000035056 169511728 /nfs/dbraw/zinc/51/17/28/169511728.db2.gz HNXVXXIPESJDSF-KRWDZBQOSA-N 0 0 295.386 3.387 50 10 CGCARN O=C1N=C(N2CCCCC2)SC1=C1CCCCC1 ZINC000000276510 296354517 /nfs/dbraw/zinc/35/45/17/296354517.db2.gz UNMBDCAEEOFVLP-UHFFFAOYSA-N 0 0 264.394 3.320 50 10 CGCARN CC1=NN(c2ccc(C)cc2)C(=O)/C1=C\N1CCCCC1 ZINC000095471515 392244069 /nfs/dbraw/zinc/24/40/69/392244069.db2.gz CVTBCWGHHFVETO-VBKFSLOCSA-N 0 0 283.375 3.087 50 10 CGCARN COc1ccc(C2=C/C(=C/c3cccnc3)C(=O)O2)cc1 ZINC000013235623 170540754 /nfs/dbraw/zinc/54/07/54/170540754.db2.gz KQKZEAUIHZNOJV-ZROIWOOFSA-N 0 0 279.295 3.072 50 10 CGCARN CCN(Cc1ccc(N(C)C)cc1)C(=O)c1ccoc1C ZINC000052851402 175539383 /nfs/dbraw/zinc/53/93/83/175539383.db2.gz NSXXLNJZIYNERE-UHFFFAOYSA-N 0 0 286.375 3.316 50 10 CGCARN CCN(CC)C1=NC(=O)/C(=C\c2ccc(F)cc2)S1 ZINC000012858699 276321577 /nfs/dbraw/zinc/32/15/77/276321577.db2.gz ORKXTGFWYBKNJW-FMIVXFBMSA-N 0 0 278.352 3.138 50 10 CGCARN CC[C@@H](C)N1C(=O)/C(=C\c2ccco2)SC1=S ZINC000006003119 276520875 /nfs/dbraw/zinc/52/08/75/276520875.db2.gz ZMUQTEOKKAKIIA-RYGSOJJJSA-N 0 0 267.375 3.279 50 10 CGCARN Cc1cc(C=O)c(C)n1-c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000008701727 280467701 /nfs/dbraw/zinc/46/77/01/280467701.db2.gz UMPRRXUPWWEKKQ-UHFFFAOYSA-N 0 0 278.695 3.468 50 10 CGCARN CCN1C(=O)/C(=C/c2ccc(F)c(F)c2)SC1=S ZINC000096765946 185112019 /nfs/dbraw/zinc/11/20/19/185112019.db2.gz UCROXBVXYQSYGJ-POHAHGRESA-N 0 0 285.340 3.186 50 10 CGCARN NC(=S)C1c2ccccc2CCc2ccccc21 ZINC000071772332 283396692 /nfs/dbraw/zinc/39/66/92/283396692.db2.gz CZKWZCGJIZABCU-UHFFFAOYSA-N 0 0 253.370 3.203 50 10 CGCARN CN(C)c1ccc(Cc2ccc(N(C)C)cc2)cc1 ZINC000000057164 368279221 /nfs/dbraw/zinc/27/92/21/368279221.db2.gz JNRLEMMIVRBKJE-UHFFFAOYSA-N 0 0 254.377 3.409 50 10 in-vitro CGCARN CN(C)c1ccc(/C=C2/N=C(c3cccs3)OC2=O)cc1 ZINC000000126656 368295845 /nfs/dbraw/zinc/29/58/45/368295845.db2.gz WVZZKFSIKJXSCE-JLHYYAGUSA-N 0 0 298.367 3.159 50 10 CGCARN CC1=NN(c2ccccc2)C(=O)C1=CNc1cccc(O)c1 ZINC000013659394 368660582 /nfs/dbraw/zinc/66/05/82/368660582.db2.gz LPXDRODLIBMHJS-WJDWOHSUSA-N 0 0 293.326 3.111 50 10 CGCARN Nc1sccc1C(=O)Nc1ccccc1Cl ZINC000016989279 368723788 /nfs/dbraw/zinc/72/37/88/368723788.db2.gz KSLWPJUPRORHPW-UHFFFAOYSA-N 0 0 252.726 3.236 50 10 CGCARN Oc1ccccc1CNc1ccc(Br)cn1 ZINC000018136695 368738895 /nfs/dbraw/zinc/73/88/95/368738895.db2.gz NXDBWODEYYDQSG-UHFFFAOYSA-N 0 0 279.137 3.162 50 10 CGCARN CC1=NN(c2ccccc2)C(=O)C1=CNc1ccc(O)cc1 ZINC000100148983 370272245 /nfs/dbraw/zinc/27/22/45/370272245.db2.gz XVHNWGXLOQKKOI-LFIBNONCSA-N 0 0 293.326 3.111 50 10 CGCARN N=NC(=O)C1=CCN(Cc2ccc3nsnc3c2)C=C1 ZINC000334157688 374652945 /nfs/dbraw/zinc/65/29/45/374652945.db2.gz BEJHLOQRUMRNHH-UHFFFAOYSA-N 0 0 285.332 3.335 50 10 CGCARN Cc1ccc(/C=C2/SC(N3CCCC3)=NC2=O)cc1 ZINC000000082816 391906179 /nfs/dbraw/zinc/90/61/79/391906179.db2.gz BBOPZMIUSLVPJX-JLHYYAGUSA-N 0 0 272.373 3.061 50 10 CGCARN O=C(NCc1ccc(N2CCCCC2)cc1)C1CCC1 ZINC000049413267 134921275 /nfs/dbraw/zinc/92/12/75/134921275.db2.gz RYZBLIPRXSPEOI-UHFFFAOYSA-N 0 0 272.392 3.093 50 10 CGCARN CSc1nnc2c(n1)OC(C)=Nc1ccc(Cl)cc1-2 ZINC000015017046 286735650 /nfs/dbraw/zinc/73/56/50/286735650.db2.gz ORWKKFIWAUERFO-UHFFFAOYSA-N 0 0 292.751 3.356 50 10 CGCARN CCCCOc1ccc(N2C(=O)CSC2=S)cc1 ZINC000004377265 169963018 /nfs/dbraw/zinc/96/30/18/169963018.db2.gz VCYDIIPQDUJUAA-UHFFFAOYSA-N 0 0 281.402 3.230 50 10 CGCARN Nc1ccc(Oc2cccc(C(F)(F)F)n2)cc1 ZINC000020357559 171157448 /nfs/dbraw/zinc/15/74/48/171157448.db2.gz YNPMQPSYJQNRCD-UHFFFAOYSA-N 0 0 254.211 3.475 50 10 CGCARN Cc1ccsc1C(=O)N(C)Cc1ccc(N(C)C)cc1 ZINC000039975991 174180169 /nfs/dbraw/zinc/18/01/69/174180169.db2.gz BSUHQCGAUHGQTM-UHFFFAOYSA-N 0 0 288.416 3.395 50 10 CGCARN CCC1(c2ccccc2)C(=O)c2ccccc2C1=O ZINC000000208559 278647778 /nfs/dbraw/zinc/64/77/78/278647778.db2.gz GDRAIEHUXWBSAD-UHFFFAOYSA-N 0 0 250.297 3.414 50 10 CGCARN CN(C)c1ccc([C@H]2CC(c3ccccc3)=NN2C=O)cc1 ZINC000005586446 282294919 /nfs/dbraw/zinc/29/49/19/282294919.db2.gz VVUIIFHYWOPDPT-GOSISDBHSA-N 0 0 293.370 3.060 50 10 CGCARN COC(=O)c1sc2nc(-c3ccccc3)ccc2c1N ZINC000000058506 368279205 /nfs/dbraw/zinc/27/92/05/368279205.db2.gz KPMLJXXEONOCOH-UHFFFAOYSA-N 0 0 284.340 3.332 50 10 CGCARN COc1ccc(OC)c(C2=C/C(=C/c3ccco3)C(=O)O2)c1 ZINC000000277095 368330571 /nfs/dbraw/zinc/33/05/71/368330571.db2.gz XAKAGYCOHKUGDP-FLIBITNWSA-N 0 0 298.294 3.278 50 10 CGCARN CN(C)c1cccc(NC(=O)c2ccc(F)cc2)c1 ZINC000000308208 368338054 /nfs/dbraw/zinc/33/80/54/368338054.db2.gz IHLLCRUGMQHUKN-UHFFFAOYSA-N 0 0 258.296 3.144 50 10 CGCARN CC(=O)Nc1ccc(NCc2ccc(N(C)C)cc2)cc1 ZINC000001507786 368416105 /nfs/dbraw/zinc/41/61/05/368416105.db2.gz NIZAZRPGGILRGG-UHFFFAOYSA-N 0 0 283.375 3.323 50 10 CGCARN CC(C)N1C(=O)/C(=C/c2ccc(F)cc2)SC1=S ZINC000001188508 368404621 /nfs/dbraw/zinc/40/46/21/368404621.db2.gz GAXWXSMAKMUFCK-XFFZJAGNSA-N 0 0 281.377 3.435 50 10 CGCARN Nc1ccc(OCCCCCOc2ccc(N)cc2)cc1 ZINC000002039941 368444500 /nfs/dbraw/zinc/44/45/00/368444500.db2.gz SLHXQWDUYXSTPA-UHFFFAOYSA-N 0 0 286.375 3.479 50 10 CGCARN CSC1=NC(=O)/C(=C/c2ccc(F)cc2)S1 ZINC000004106373 368531301 /nfs/dbraw/zinc/53/13/01/368531301.db2.gz WYSGACXKJXBFSB-TWGQIWQCSA-N 0 0 253.323 3.159 50 10 CGCARN CCN1C(=O)C(=CNc2ccc(C)cc2)SC1=S ZINC000015947140 368705177 /nfs/dbraw/zinc/70/51/77/368705177.db2.gz YNXMLUQCAQBZJN-FLIBITNWSA-N 0 0 278.402 3.129 50 10 CGCARN COc1ccc(CCc2ccc(N)cc2)cc1OC ZINC000034258590 368972735 /nfs/dbraw/zinc/97/27/35/368972735.db2.gz MEJNYOQOZUXCOG-UHFFFAOYSA-N 0 0 257.333 3.071 50 10 in-vivo CGCARN CCONC(=O)c1cc(-n2c(C)ccc2C)ccc1Cl ZINC000032865689 368949387 /nfs/dbraw/zinc/94/93/87/368949387.db2.gz GGAJYWZGJIEKNV-UHFFFAOYSA-N 0 0 292.766 3.429 50 10 CGCARN O=C1/C(=C/c2ccc(F)cc2F)SC(=S)N1C1CC1 ZINC000036393442 369020169 /nfs/dbraw/zinc/02/01/69/369020169.db2.gz MWDHUALZAIEEGS-WZUFQYTHSA-N 0 0 297.351 3.328 50 10 CGCARN CC/C=C(/C)C(=O)N(C)Cc1ccc(N(C)C)cc1 ZINC000058157273 369555606 /nfs/dbraw/zinc/55/56/06/369555606.db2.gz DIAHSDHKBCVVMI-QPEQYQDCSA-N 0 0 260.381 3.067 50 10 CGCARN CCOC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000003906538 169923200 /nfs/dbraw/zinc/92/32/00/169923200.db2.gz WOKZFJICKMOZLE-UHFFFAOYSA-N 0 0 295.294 3.030 50 10 CGCARN O=C1N=C(Nc2ccc(O)cc2)SC1=Cc1ccco1 ZINC000005068891 170063600 /nfs/dbraw/zinc/06/36/00/170063600.db2.gz IGVMDCWSCRTXMR-XYOKQWHBSA-N 0 0 286.312 3.068 50 10 CGCARN CC(C)N1C(=O)S/C(=C\c2ccc(N(C)C)cc2)C1=O ZINC000006025956 170169636 /nfs/dbraw/zinc/16/96/36/170169636.db2.gz YQSTXMQYAJYTOU-LCYFTJDESA-N 0 0 290.388 3.197 50 10 CGCARN CCC(=O)N1N=C(c2ccco2)C[C@H]1c1ccccc1O ZINC000009576736 170381749 /nfs/dbraw/zinc/38/17/49/170381749.db2.gz RYQXWBDVZLPSSH-ZDUSSCGKSA-N 0 0 284.315 3.073 50 10 CGCARN C[C@H]1CCCN(c2nc(-c3ccc(O)c(O)c3)cs2)C1 ZINC000040156699 174194698 /nfs/dbraw/zinc/19/46/98/174194698.db2.gz MPLVWAQEWYAANU-JTQLQIEISA-N 0 0 290.388 3.458 50 10 CGCARN Cc1nc(Cl)cc(NCc2ccc(N(C)C)cc2)n1 ZINC000058428339 175625382 /nfs/dbraw/zinc/62/53/82/175625382.db2.gz AZTKBERVZHCMJY-UHFFFAOYSA-N 0 0 276.771 3.117 50 10 CGCARN CCNc1ccc(NCC)c2c1C(=O)c1ccccc1C2=O ZINC000004353406 276271363 /nfs/dbraw/zinc/27/13/63/276271363.db2.gz JUUJTYPMICHIEM-UHFFFAOYSA-N 0 0 294.354 3.326 50 10 CGCARN COC(=O)c1sc2nc(C3CC3)c(Cl)cc2c1N ZINC000032911378 277456913 /nfs/dbraw/zinc/45/69/13/277456913.db2.gz ZJENFWZSDVGOFH-UHFFFAOYSA-N 0 0 282.752 3.196 50 10 CGCARN Cc1cc(C)c(/C=C2\SC(=S)N(C)C2=O)c(C)c1 ZINC000012445020 301161040 /nfs/dbraw/zinc/16/10/40/301161040.db2.gz FNOFIQWZYWJOPG-GHXNOFRVSA-N 0 0 277.414 3.443 50 10 CGCARN CC(=O)N[C@@H](c1cccs1)c1ccc2cccnc2c1O ZINC000000087309 640917719 /nfs/dbraw/zinc/91/77/19/640917719.db2.gz IHMQFBFTOWOQNP-OAHLLOKOSA-N 0 0 298.367 3.227 50 10 CGCARN CN(C)c1ccc(/C=C2/C(=O)N(C)N=C2C(C)(C)C)cc1 ZINC000100252562 282280262 /nfs/dbraw/zinc/28/02/62/282280262.db2.gz PFTBDBSGXHXHRE-SDNWHVSQSA-N 0 0 285.391 3.010 50 10 CGCARN O=C(NC1CC1)[C@H](Sc1nccs1)c1ccccc1 ZINC000048874896 345069644 /nfs/dbraw/zinc/06/96/44/345069644.db2.gz UWSGWHSTNVXQJK-GFCCVEGCSA-N 0 0 290.413 3.255 50 10 CGCARN O=c1[nH]c2cc3nc4ccc5ccccc5c4nc3cc2[nH]1 ZINC000075273460 345498875 /nfs/dbraw/zinc/49/88/75/345498875.db2.gz GLAPIAFNESJESJ-UHFFFAOYSA-N 0 0 286.294 3.106 50 10 CGCARN Cc1ccc(O)c(CNc2nc3ccccc3[nH]2)c1 ZINC000000285479 368333439 /nfs/dbraw/zinc/33/34/39/368333439.db2.gz RRJPGPRPHYFFOV-UHFFFAOYSA-N 0 0 253.305 3.189 50 10 CGCARN Cc1cc(CO)c(C)n1-c1ccc(F)c(Cl)c1 ZINC000000470532 368374184 /nfs/dbraw/zinc/37/41/84/368374184.db2.gz FHRXSGIBLVNPEM-UHFFFAOYSA-N 0 0 253.704 3.379 50 10 CGCARN Cc1ccc(C2=NN(c3ccccc3)C(=O)CC2)c(O)c1 ZINC000005542542 368563335 /nfs/dbraw/zinc/56/33/35/368563335.db2.gz VOBDNAUNNDBWTM-UHFFFAOYSA-N 0 0 280.327 3.232 50 10 CGCARN CC(=O)N1N=C(c2ccccc2O)C[C@@H]1c1cccs1 ZINC000013123848 368643349 /nfs/dbraw/zinc/64/33/49/368643349.db2.gz WWOWZSMKXUITOH-CYBMUJFWSA-N 0 0 286.356 3.151 50 10 CGCARN COc1ccc(O)c([C@@H](C)NC(=O)C2=CCCCCC2)c1 ZINC000131834182 371133795 /nfs/dbraw/zinc/13/37/95/371133795.db2.gz KCMOIIMNGKSJAO-GFCCVEGCSA-N 0 0 289.375 3.469 50 10 CGCARN Cc1ccc(NC2=NC(=O)C(=Cc3cccn3C)S2)cc1 ZINC000005520383 170107542 /nfs/dbraw/zinc/10/75/42/170107542.db2.gz MYWGGWHZUBMXLM-GXDHUFHOSA-N 0 0 297.383 3.416 50 10 CGCARN CN(C)c1ccc(CNc2ncnc3sccc32)cc1 ZINC000006551055 170212535 /nfs/dbraw/zinc/21/25/35/170212535.db2.gz XQMDGOXBTHVWSK-UHFFFAOYSA-N 0 0 284.388 3.369 50 10 CGCARN CCOCCOC(=O)C1=C(C)Nc2ccc(C)cc2S1 ZINC000013615905 170569876 /nfs/dbraw/zinc/56/98/76/170569876.db2.gz BYEGEFGBSSLNNC-UHFFFAOYSA-N 0 0 293.388 3.324 50 10 CGCARN Nc1nc(N)c(/N=N/c2ccc(Cl)cc2)c(Cl)n1 ZINC000018179134 170746274 /nfs/dbraw/zinc/74/62/74/170746274.db2.gz VZVFZTIOWNQOBV-ISLYRVAYSA-N 0 0 283.122 3.363 50 10 CGCARN CC(=O)Nc1cc2c(cc1Cl)C(=O)c1ccccc1C2=O ZINC000005082459 275488791 /nfs/dbraw/zinc/48/87/91/275488791.db2.gz AHCFUKJIRUAIDZ-UHFFFAOYSA-N 0 0 299.713 3.074 50 10 CGCARN CN1C(=O)/C(=C\c2ccc3ccccc3n2)SC1=S ZINC000009422283 276872028 /nfs/dbraw/zinc/87/20/28/276872028.db2.gz MXYFKCSWZZTRIN-XYOKQWHBSA-N 0 0 286.381 3.066 50 10 CGCARN Cc1cc(C)n2nc(N)c(N=Nc3ccccc3)c2n1 ZINC000252638139 278680679 /nfs/dbraw/zinc/68/06/79/278680679.db2.gz XZQIKWYPMKXWAY-UHFFFAOYSA-N 0 0 266.308 3.344 50 10 CGCARN O=C1c2ccccc2C(=O)C1(Cl)c1ccccc1 ZINC000000122607 280331048 /nfs/dbraw/zinc/33/10/48/280331048.db2.gz WLIOLLJVNICKAO-UHFFFAOYSA-N 0 0 256.688 3.200 50 10 CGCARN Cn1c2ccccc2sc1=Nc1ccc(N)cc1 ZINC000252668788 294192416 /nfs/dbraw/zinc/19/24/16/294192416.db2.gz FOWQEOALMIMXPO-UHFFFAOYSA-N 0 0 255.346 3.054 50 10 CGCARN CCn1c2ccccc2nc1NCc1cccc(OC)c1O ZINC000000111520 368292667 /nfs/dbraw/zinc/29/26/67/368292667.db2.gz SJEXXECOTDLJMD-UHFFFAOYSA-N 0 0 297.358 3.383 50 10 CGCARN Oc1ccccc1[C@H]1NN=C(c2ccccc2)S1 ZINC000000275123 368330384 /nfs/dbraw/zinc/33/03/84/368330384.db2.gz GNWIRYWGLDZKRK-AWEZNQCLSA-N 0 0 256.330 3.089 50 10 CGCARN COc1ccc(C(=S)c2ccc(OC)cc2)cc1 ZINC000000394854 368356831 /nfs/dbraw/zinc/35/68/31/368356831.db2.gz TUKGAYSGFQWDBC-UHFFFAOYSA-N 0 0 258.342 3.470 50 10 CGCARN Cc1c2ccc(O)c(O)c2oc(=O)c1Cc1ccccc1 ZINC000000615060 368392774 /nfs/dbraw/zinc/39/27/74/368392774.db2.gz DLDOVDSFVAFCQE-UHFFFAOYSA-N 0 0 282.295 3.103 50 10 biogenic CGCARN CN1C(=O)/C(=C/c2ccccc2Cl)SC1=S ZINC000001194626 368404812 /nfs/dbraw/zinc/40/48/12/368404812.db2.gz YWOBXZVMEZAOJZ-TWGQIWQCSA-N 0 0 269.778 3.171 50 10 CGCARN Cc1c([O-])c(C[NH+](C)C)cc2c3ccccc3c(=O)oc12 ZINC000005047288 368561319 /nfs/dbraw/zinc/56/13/19/368561319.db2.gz MOGCSGUMZOTCPB-UHFFFAOYSA-N 0 0 283.327 3.022 50 10 CGCARN Oc1ccc(-c2csc(-c3ccccn3)n2)cc1O ZINC000012768275 368626833 /nfs/dbraw/zinc/62/68/33/368626833.db2.gz YGYCMQCZHZEIEW-UHFFFAOYSA-N 0 0 270.313 3.283 50 10 CGCARN CCCNC(=O)c1cc(C)n(-c2cccc(OC)c2)c1C ZINC000032796445 368945543 /nfs/dbraw/zinc/94/55/43/368945543.db2.gz FJUWTEBIEZWQQY-UHFFFAOYSA-N 0 0 286.375 3.243 50 10 CGCARN CC[C@@H](NC(=O)OC(C)(C)C)c1ccccc1O ZINC000062152069 369620551 /nfs/dbraw/zinc/62/05/51/369620551.db2.gz MSIBEWINXMLEMV-LLVKDONJSA-N 0 0 251.326 3.368 50 10 CGCARN Nc1ccc(NC(=O)c2c[nH]c3ccccc23)cc1 ZINC000063063492 369638114 /nfs/dbraw/zinc/63/81/14/369638114.db2.gz AZEHLQNOGIOVCX-UHFFFAOYSA-N 0 0 251.289 3.002 50 10 CGCARN O=C1c2ccccc2C(=O)c2c1cccc2N1CCCCC1 ZINC000004044205 285022673 /nfs/dbraw/zinc/02/26/73/285022673.db2.gz KKECLMYNUGARQZ-UHFFFAOYSA-N 0 0 291.350 3.452 50 10 CGCARN Cc1cc(N)ccc1N1C(=O)c2ccc(Cl)cc2C1=O ZINC000000080801 291929304 /nfs/dbraw/zinc/92/93/04/291929304.db2.gz LIVAQMJLPOCEMO-UHFFFAOYSA-N 0 0 286.718 3.031 50 10 CGCARN CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=CNC(C)(C)C ZINC000100929777 397644244 /nfs/dbraw/zinc/64/42/44/397644244.db2.gz GIVWDECLFSZTLA-GDNBJRDFSA-N 0 0 285.391 3.298 50 10 CGCARN CC(=O)N1N=C(c2ccccc2O)C[C@@H]1c1ccccc1F ZINC000006590533 170216827 /nfs/dbraw/zinc/21/68/27/170216827.db2.gz RWYJAWLXEKUKCZ-MRXNPFEDSA-N 0 0 298.317 3.229 50 10 CGCARN CCC(=O)N[C@H](C)c1ccc(N2CCCCC2)cc1 ZINC000072116071 176318898 /nfs/dbraw/zinc/31/88/98/176318898.db2.gz SKHPMCAOJBZQPY-CYBMUJFWSA-N 0 0 260.381 3.264 50 10 CGCARN CCOC(=O)C(=Cc1ccc(OC)c(F)c1)N=[N+]=[N-] ZINC000263623047 416524116 /nfs/dbraw/zinc/52/41/16/416524116.db2.gz DEYLWZNOMZFAJQ-YFHOEESVSA-N 0 0 265.244 3.049 50 10 CGCARN Cc1ccc(C)n1-c1cccc(Br)n1 ZINC000014983347 278798864 /nfs/dbraw/zinc/79/88/64/278798864.db2.gz AEKQCMMJOMDJPC-UHFFFAOYSA-N 0 0 251.127 3.252 50 10 CGCARN Cc1cccc2c1N[C@@H](c1cc(Cl)ccc1O)NC2=O ZINC000027577760 281281394 /nfs/dbraw/zinc/28/13/94/281281394.db2.gz UCBHZGVZQABNIV-CQSZACIVSA-N 0 0 288.734 3.208 50 10 CGCARN O=c1cc(-c2ccc(F)c(F)c2)c2ccc(O)c(O)c2o1 ZINC001529596325 938073977 /nfs/dbraw/zinc/07/39/77/938073977.db2.gz JBPDSHVOAFOGJK-UHFFFAOYSA-N 0 0 290.221 3.149 50 10 CGCARN COc1ccc(CNc2ccc3c(c2)ncn3C)cc1 ZINC000000237895 368321428 /nfs/dbraw/zinc/32/14/28/368321428.db2.gz AHACXCIWDOFLAO-UHFFFAOYSA-N 0 0 267.332 3.194 50 10 CGCARN CC(=O)c1c(C)n(-c2ccc(N)cc2)c(C)c1C(C)=O ZINC000000141874 368300918 /nfs/dbraw/zinc/30/09/18/368300918.db2.gz GDSCRWJLKKEGNN-UHFFFAOYSA-N 0 0 270.332 3.082 50 10 CGCARN C[C@H]1CCCN(C2=NC(=O)/C(=C/c3ccccc3)S2)C1 ZINC000000547793 368386427 /nfs/dbraw/zinc/38/64/27/368386427.db2.gz AMQKICRZIHNLHW-GVIGZQTCSA-N 0 0 286.400 3.389 50 10 CGCARN Cc1cc2c(n1-c1ccc3c(c1)OCO3)C[C@H](C)CC2=O ZINC000006255674 368565897 /nfs/dbraw/zinc/56/58/97/368565897.db2.gz MSCYZGVUTQJCIV-JTQLQIEISA-N 0 0 283.327 3.279 50 10 CGCARN CCN1C(=O)/C(=C\c2ccc(F)cc2F)SC1=S ZINC000012978504 368638745 /nfs/dbraw/zinc/63/87/45/368638745.db2.gz MDZGLNCERUZQCS-BJMVGYQFSA-N 0 0 285.340 3.186 50 10 CGCARN Cn1cc(/C=C2\SC(=S)N(C)C2=O)c2ccccc21 ZINC000013768954 368667899 /nfs/dbraw/zinc/66/78/99/368667899.db2.gz IXNRXGJPOLZFBO-GHXNOFRVSA-N 0 0 288.397 3.009 50 10 CGCARN O=C1NC(=S)C(=Cc2ccccc2Cl)S1 ZINC000016711865 368721305 /nfs/dbraw/zinc/72/13/05/368721305.db2.gz BTOPTHJGPJTBAT-YVMONPNESA-N 0 0 255.751 3.465 50 10 CGCARN Cc1ccnc(NCc2cc(Br)ccc2O)c1 ZINC000018323151 368742985 /nfs/dbraw/zinc/74/29/85/368742985.db2.gz SHAPZFMTIWZTAS-UHFFFAOYSA-N 0 0 293.164 3.470 50 10 CGCARN CCN(Cc1ccc(N(C)C)cc1)C(=O)c1ccc(C)nc1 ZINC000055294080 369515371 /nfs/dbraw/zinc/51/53/71/369515371.db2.gz HKLWAIDUKSRLAM-UHFFFAOYSA-N 0 0 297.402 3.118 50 10 CGCARN Cc1ccc(S(=O)(=O)Nc2ccc(O)c(C)c2)cc1C ZINC000095428550 370191101 /nfs/dbraw/zinc/19/11/01/370191101.db2.gz KOPCGBXUSYDTAG-UHFFFAOYSA-N 0 0 291.372 3.118 50 10 CGCARN CC(C)Cc1c2c[nH]nc2nc2c3ccc(O)c([O-])c3oc21 ZINC000217829987 376179595 /nfs/dbraw/zinc/17/95/95/376179595.db2.gz DCBWHNFMBYDTSJ-UHFFFAOYSA-N 0 0 297.314 3.467 50 10 biogenic CGCARN O=C1CSC(=S)N1c1cccc(C(F)(F)F)c1 ZINC000001465866 296341617 /nfs/dbraw/zinc/34/16/17/296341617.db2.gz MRDJXDJVVCNDND-UHFFFAOYSA-N 0 0 277.292 3.070 50 10 CGCARN O=P1(c2ccccc2)CNc2ccccc2NC1 ZINC000003159562 285034558 /nfs/dbraw/zinc/03/45/58/285034558.db2.gz UWWHQHSYFHVAIW-UHFFFAOYSA-N 0 0 258.261 3.128 50 10 CGCARN O=C1NC(=S)S/C1=C\c1ccc(Cl)cc1Cl ZINC000012339416 296359837 /nfs/dbraw/zinc/35/98/37/296359837.db2.gz DUTNBAQMMZPIKM-BAQGIRSFSA-N 0 0 290.196 3.482 50 10 CGCARN Nc1ccc(OCc2nc3ccccc3s2)cc1 ZINC000012360444 391930041 /nfs/dbraw/zinc/93/00/41/391930041.db2.gz KCWSMMWAHNAHFA-UHFFFAOYSA-N 0 0 256.330 3.458 50 10 CGCARN CCOC(=O)c1[nH]cnc1NN=C1C=CC(=O)C=C1C ZINC000004817973 170022549 /nfs/dbraw/zinc/02/25/49/170022549.db2.gz JVKAJNRGVLXQQO-WUKNDPDISA-N 0 0 274.280 3.016 50 10 CGCARN Cc1ccc(/C=C2\SC(N3CCCCC3)=NC2=O)o1 ZINC000012436602 170488367 /nfs/dbraw/zinc/48/83/67/170488367.db2.gz YWZROBUFLPCBGP-XFXZXTDPSA-N 0 0 276.361 3.044 50 10 CGCARN Cc1cc(C(=O)NCc2ccc(N(C)C)cc2)c(C)s1 ZINC000032741131 171746945 /nfs/dbraw/zinc/74/69/45/171746945.db2.gz FTDAFRPREHJJGA-UHFFFAOYSA-N 0 0 288.416 3.361 50 10 CGCARN Nc1ccc(Oc2ccc(C(=O)N3CCCCC3)cc2)nc1 ZINC000045795902 175383999 /nfs/dbraw/zinc/38/39/99/175383999.db2.gz DAOSVZRQXUIDCK-UHFFFAOYSA-N 0 0 297.358 3.082 50 10 CGCARN Cc1[nH]nc(N)c1N=Nc1ccc(Br)cc1 ZINC000252610296 279058024 /nfs/dbraw/zinc/05/80/24/279058024.db2.gz HZYNNKKJLFSZGP-UHFFFAOYSA-N 0 0 280.129 3.478 50 10 CGCARN CC1CCC(CN(C)C(=O)Cc2ccc(N)cc2)CC1 ZINC000195543592 346272790 /nfs/dbraw/zinc/27/27/90/346272790.db2.gz AUYPFEWCHCKCGF-UHFFFAOYSA-N 0 0 274.408 3.096 50 10 CGCARN O=[N+]([O-])c1ccc2[nH]c(CSc3nccs3)nc2c1 ZINC000000219544 368319018 /nfs/dbraw/zinc/31/90/18/368319018.db2.gz MBSXYGSRIZSYIM-UHFFFAOYSA-N 0 0 292.345 3.220 50 10 CGCARN O=[N+]([O-])c1cc(NCc2ccccc2O)ccc1F ZINC000000135855 368298455 /nfs/dbraw/zinc/29/84/55/368298455.db2.gz KQPGBPZGURUYMX-UHFFFAOYSA-N 0 0 262.240 3.052 50 10 CGCARN Cc1ccc(NC(=S)NCc2ccccn2)cc1C ZINC000000164328 368305970 /nfs/dbraw/zinc/30/59/70/368305970.db2.gz CGBXBTSOROUYRK-UHFFFAOYSA-N 0 0 271.389 3.185 50 10 CGCARN Cc1cc2ccccn2c1C(=S)NC(=O)c1ccccc1 ZINC000000167502 368307541 /nfs/dbraw/zinc/30/75/41/368307541.db2.gz BHOBISIBABIPEN-UHFFFAOYSA-N 0 0 294.379 3.353 50 10 CGCARN COc1ccc(CNc2ccc3c(c2)ncn3C)cc1OC ZINC000000372891 368352160 /nfs/dbraw/zinc/35/21/60/368352160.db2.gz KAEDARUYRYNSMM-UHFFFAOYSA-N 0 0 297.358 3.203 50 10 CGCARN O=C1NC(=S)S/C1=C/C=C/c1ccccc1Cl ZINC000001178111 368404631 /nfs/dbraw/zinc/40/46/31/368404631.db2.gz OIBGDBDCAZOJBH-RVAGFXNCSA-N 0 0 281.789 3.385 50 10 CGCARN COC(=O)C[C@H](c1ccc(F)cc1)n1c(C)ccc1C ZINC000001395112 368410385 /nfs/dbraw/zinc/41/03/85/368410385.db2.gz ZEOGBFBQBNNAMC-OAHLLOKOSA-N 0 0 275.323 3.397 50 10 CGCARN Cc1cc(=O)oc2c1ccc([O-])c2C[N@H+]1CCC[C@@H](C)C1 ZINC000005041845 368559210 /nfs/dbraw/zinc/55/92/10/368559210.db2.gz KFNFRRQXOZNJBP-LLVKDONJSA-N 0 0 287.359 3.039 50 10 biogenic CGCARN CN(C)c1ccc(CNC(=O)CCc2cccs2)cc1 ZINC000015135014 368690853 /nfs/dbraw/zinc/69/08/53/368690853.db2.gz FQCGPWRUKYQZGW-UHFFFAOYSA-N 0 0 288.416 3.063 50 10 CGCARN CCN1C(=O)C(=CNc2ccccc2Cl)SC1=S ZINC000018195366 368742097 /nfs/dbraw/zinc/74/20/97/368742097.db2.gz BHARMVMDFAQQHO-JXMROGBWSA-N 0 0 298.820 3.474 50 10 CGCARN CC1(C)CC(=O)C(=NNc2ccc(F)cc2)C(=O)C1 ZINC000245239997 376802696 /nfs/dbraw/zinc/80/26/96/376802696.db2.gz JJNGQLJDGXFBKU-UHFFFAOYSA-N 0 0 262.284 3.236 50 10 CGCARN O=C1Nc2cc(Cl)ccc2/C1=C/c1ccc(O)c(O)c1 ZINC000062001360 284925953 /nfs/dbraw/zinc/92/59/53/284925953.db2.gz VOEFCBNEKOUUPE-WZUFQYTHSA-N 0 0 287.702 3.244 50 10 biogenic CGCARN COc1cccc(NC(=O)CCSc2nccs2)c1 ZINC000096480739 533599134 /nfs/dbraw/zinc/59/91/34/533599134.db2.gz OBTJDULJLMLYJA-UHFFFAOYSA-N 0 0 294.401 3.273 50 10 CGCARN Cc1ccc(N2C(=O)CSC2=S)cc1Cl ZINC000001560777 292126873 /nfs/dbraw/zinc/12/68/73/292126873.db2.gz QTYONBJNFSTIRW-UHFFFAOYSA-N 0 0 257.767 3.013 50 10 CGCARN O=C1N=C(N2CCCCC2)S/C1=C\c1ccsc1 ZINC000008117792 170319832 /nfs/dbraw/zinc/31/98/32/170319832.db2.gz MEKKERBQUIWPRT-FLIBITNWSA-N 0 0 278.402 3.204 50 10 CGCARN O=C1CS[C@@H](c2ccccc2O)N1Cc1ccccc1 ZINC000000101176 275019345 /nfs/dbraw/zinc/01/93/45/275019345.db2.gz WFJWESYITGPHBR-INIZCTEOSA-N 0 0 285.368 3.166 50 10 CGCARN CC(=O)N1N=C(c2ccccc2O)C[C@@H]1c1ccc(F)cc1 ZINC000004942480 275777953 /nfs/dbraw/zinc/77/79/53/275777953.db2.gz BEODPVVYJLYDLW-MRXNPFEDSA-N 0 0 298.317 3.229 50 10 CGCARN Cc1sc2c(c1C)C(=O)N[C@H](c1ccc(C)cc1O)N2 ZINC000002310282 294078909 /nfs/dbraw/zinc/07/89/09/294078909.db2.gz MOSMWOVZLDTWJS-ZDUSSCGKSA-N 0 0 288.372 3.233 50 10 CGCARN Cn1cccc1/C=C1\SC(=S)N(C2CCCC2)C1=O ZINC000013787889 294374651 /nfs/dbraw/zinc/37/46/51/294374651.db2.gz ZZUUNFQKOHWXHT-XFXZXTDPSA-N 0 0 292.429 3.169 50 10 CGCARN CNC(=O)c1cc(C)n(-c2cc(C)cc(C)c2)c1C ZINC000075104147 345495277 /nfs/dbraw/zinc/49/52/77/345495277.db2.gz NQFWLLGYSGCFDG-UHFFFAOYSA-N 0 0 256.349 3.071 50 10 CGCARN FC(F)(F)c1ccc(-c2noc(-c3csnn3)n2)cc1 ZINC000000106126 368290319 /nfs/dbraw/zinc/29/03/19/368290319.db2.gz RLLTYOWHTMFMHW-UHFFFAOYSA-N 0 0 298.249 3.274 50 10 CGCARN Oc1ccc(-c2csc(-c3cccnc3)n2)cc1O ZINC000000177496 368310776 /nfs/dbraw/zinc/31/07/76/368310776.db2.gz UKBQJLVXHXHRLL-UHFFFAOYSA-N 0 0 270.313 3.283 50 10 CGCARN S=C(NCc1ccccn1)Nc1ccc(Cl)cc1 ZINC000000452475 368369538 /nfs/dbraw/zinc/36/95/38/368369538.db2.gz WRJUFCDCMUDAFY-UHFFFAOYSA-N 0 0 277.780 3.222 50 10 CGCARN CC1CCN(C2=NC(=O)/C(=C/c3ccccc3)S2)CC1 ZINC000000339998 368343267 /nfs/dbraw/zinc/34/32/67/368343267.db2.gz MAMNADKGAVAZTA-KAMYIIQDSA-N 0 0 286.400 3.389 50 10 CGCARN Oc1ccc2ccccc2c1Cn1nnc2ccccc21 ZINC000000406759 368359949 /nfs/dbraw/zinc/35/99/49/368359949.db2.gz TWVIQXZGYIOOBY-UHFFFAOYSA-N 0 0 275.311 3.338 50 10 CGCARN CC(=O)N1N=C(c2ccccc2)C[C@@H]1c1ccccc1O ZINC000000481189 368376371 /nfs/dbraw/zinc/37/63/71/368376371.db2.gz LDBNDVCHBUXERR-MRXNPFEDSA-N 0 0 280.327 3.090 50 10 CGCARN Cc1cc(CO)c(C)n1-c1ccc(Br)cc1F ZINC000000561098 368388146 /nfs/dbraw/zinc/38/81/46/368388146.db2.gz WRUHQKZIWFTBCP-UHFFFAOYSA-N 0 0 298.155 3.488 50 10 CGCARN CC(C)N1C(=O)/C(=C/c2ccccc2F)SC1=S ZINC000001189035 368404405 /nfs/dbraw/zinc/40/44/05/368404405.db2.gz OMWSURVDONNFOE-XFFZJAGNSA-N 0 0 281.377 3.435 50 10 CGCARN COc1ccc(N2CCCn3c(nc4ccccc43)C2)cc1 ZINC000012323957 368608017 /nfs/dbraw/zinc/60/80/17/368608017.db2.gz BUKFGQMPJBOTQH-UHFFFAOYSA-N 0 0 293.370 3.455 50 10 CGCARN CC(=O)N1N=C(c2ccccc2O)C[C@H]1c1cccc(C)c1 ZINC000013819930 368667687 /nfs/dbraw/zinc/66/76/87/368667687.db2.gz WNFAZZZMOIMFAE-KRWDZBQOSA-N 0 0 294.354 3.398 50 10 CGCARN Oc1ccccc1C1=NN[C@H](c2ccc(Cl)cc2)C1 ZINC000032634053 368939837 /nfs/dbraw/zinc/93/98/37/368939837.db2.gz BMOZIGVHPNPVGU-ZDUSSCGKSA-N 0 0 272.735 3.484 50 10 CGCARN CC(=O)N1N=C(c2ccco2)C[C@@H]1c1ccc(N(C)C)cc1 ZINC000049546654 369407745 /nfs/dbraw/zinc/40/77/45/369407745.db2.gz VKTBEZYHENTGAR-MRXNPFEDSA-N 0 0 297.358 3.043 50 10 CGCARN Cc1cccc2nc(CSc3nccs3)cn21 ZINC000069664306 369766495 /nfs/dbraw/zinc/76/64/95/369766495.db2.gz CIPDDJSKJRSVNE-UHFFFAOYSA-N 0 0 261.375 3.392 50 10 CGCARN C[N@H+](Cc1ccccc1O)[C@@H]1C[C@@H]1c1ccccc1 ZINC000170591469 372639509 /nfs/dbraw/zinc/63/95/09/372639509.db2.gz JLIKXXYCZQPDJU-HZPDHXFCSA-N 0 0 253.345 3.380 50 10 CGCARN CCN(CC)c1ccc(-c2nc3cnccc3n2C)cc1 ZINC000000191201 169569590 /nfs/dbraw/zinc/56/95/90/169569590.db2.gz LNHJFEXNYMWPIR-UHFFFAOYSA-N 0 0 280.375 3.482 50 10 CGCARN CCN1C(=O)/C(=C\c2cc(Cl)ccc2O)SC1=S ZINC000005008644 170054711 /nfs/dbraw/zinc/05/47/11/170054711.db2.gz OZTPVWGKNYATFZ-UXBLZVDNSA-N 0 0 299.804 3.267 50 10 CGCARN Nc1ncccc1OCc1cccc(C(F)(F)F)c1 ZINC000005762936 170138239 /nfs/dbraw/zinc/13/82/39/170138239.db2.gz AEKGHWHESMVQCL-UHFFFAOYSA-N 0 0 268.238 3.262 50 10 CGCARN O=C1NC(=S)SC1=Cc1ccc(OC(F)F)cc1 ZINC000006402407 170198580 /nfs/dbraw/zinc/19/85/80/170198580.db2.gz AYWRWQXDWXANHC-YVMONPNESA-N 0 0 287.312 3.188 50 10 CGCARN CN(C)c1ccc(CNC(=O)c2ccc3c(c2)CCC3)cc1 ZINC000008171033 170322875 /nfs/dbraw/zinc/32/28/75/170322875.db2.gz WVRVWBWCTQVUFQ-UHFFFAOYSA-N 0 0 294.398 3.171 50 10 CGCARN Cc1cc(-c2csc(N)n2)c(C)n1-c1ccccn1 ZINC000009469161 170377486 /nfs/dbraw/zinc/37/74/86/170377486.db2.gz KGQGOAUJURQOJD-UHFFFAOYSA-N 0 0 270.361 3.195 50 10 CGCARN CC(C)(C)OC(=O)NCCCSc1nccs1 ZINC000071907464 176296360 /nfs/dbraw/zinc/29/63/60/176296360.db2.gz HEOHCBKDRIMYRL-UHFFFAOYSA-N 0 0 274.411 3.150 50 10 CGCARN CC(=O)c1cc(Cl)cc(Cn2cnc(C)c2C)c1O ZINC000072312086 176367422 /nfs/dbraw/zinc/36/74/22/176367422.db2.gz LVPDEWZXYZWFJK-UHFFFAOYSA-N 0 0 278.739 3.110 50 10 CGCARN Cc1cc(Cl)c2c(c1N)C(=O)c1ccccc1C2=O ZINC000004128057 280502294 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/nfs/dbraw/zinc/55/11/48/368551148.db2.gz FMAMMNRLZOOXEN-YRNVUSSQSA-N 0 0 288.353 3.080 50 10 CGCARN CN1C(=O)/C(=C/c2ccnc3ccccc23)SC1=S ZINC000008993577 368575235 /nfs/dbraw/zinc/57/52/35/368575235.db2.gz JLKCLNUDSLRRAT-WQLSENKSSA-N 0 0 286.381 3.066 50 10 CGCARN CCC(=O)N1N=C(c2ccccc2O)C[C@@H]1c1ccco1 ZINC000011692698 368593998 /nfs/dbraw/zinc/59/39/98/368593998.db2.gz YPCDDZGNSUBAGZ-CYBMUJFWSA-N 0 0 284.315 3.073 50 10 CGCARN Cc1oc(C)c(C(=O)NCc2ccc(N(C)C)cc2)c1C ZINC000012537246 368617240 /nfs/dbraw/zinc/61/72/40/368617240.db2.gz VQXYIHRERCELDG-UHFFFAOYSA-N 0 0 286.375 3.201 50 10 CGCARN CC(=O)N1N=C(c2ccccc2O)C[C@H]1c1cccs1 ZINC000013123849 368644345 /nfs/dbraw/zinc/64/43/45/368644345.db2.gz WWOWZSMKXUITOH-ZDUSSCGKSA-N 0 0 286.356 3.151 50 10 CGCARN CCOc1ccccc1/C=C1/SC(=S)N(CC)C1=O ZINC000017288247 368729872 /nfs/dbraw/zinc/72/98/72/368729872.db2.gz BJZMBUMMHMLQIM-FMIVXFBMSA-N 0 0 293.413 3.306 50 10 CGCARN O=C(/C=C\c1cccnc1)N1CCCc2ccccc21 ZINC000096988864 370214638 /nfs/dbraw/zinc/21/46/38/370214638.db2.gz NYISMGISQVSILM-KTKRTIGZSA-N 0 0 264.328 3.074 50 10 CGCARN O=C1c2ccccc2C(=O)c2c(O)c3ccccc3c(O)c21 ZINC000005553371 285022761 /nfs/dbraw/zinc/02/27/61/285022761.db2.gz QECAURYYBPUIFF-UHFFFAOYSA-N 0 0 290.274 3.026 50 10 CGCARN CCO[C@H](C)c1nc(-c2ccc(O)c(O)c2)cs1 ZINC000096433574 256754167 /nfs/dbraw/zinc/75/41/67/256754167.db2.gz QMXHYEGCIWQQLV-MRVPVSSYSA-N 0 0 265.334 3.319 50 10 CGCARN CCCN1C(=O)/C(=C/c2cccc(O)c2)SC1=S ZINC000001143252 169690706 /nfs/dbraw/zinc/69/07/06/169690706.db2.gz OLPXQMYMWRYFQG-FLIBITNWSA-N 0 0 279.386 3.003 50 10 CGCARN CSc1ccc(/C=C2\SC(=S)N(C)C2=O)cc1 ZINC000005171731 170073225 /nfs/dbraw/zinc/07/32/25/170073225.db2.gz TXOWXAWHEIEZLM-YFHOEESVSA-N 0 0 281.427 3.240 50 10 CGCARN C[C@H](Nc1c2ccccc2[nH+]c2ccccc21)C(=O)[O-] ZINC000005576813 170115487 /nfs/dbraw/zinc/11/54/87/170115487.db2.gz RCZYELJPFQVDCP-JTQLQIEISA-N 0 0 266.300 3.273 50 10 CGCARN O=C1OC(c2ccccc2)=C/C1=C\c1ccc2c(c1)OCO2 ZINC000006060918 170173169 /nfs/dbraw/zinc/17/31/69/170173169.db2.gz AGWKHAXCEIKXFP-RIYZIHGNSA-N 0 0 292.290 3.397 50 10 CGCARN Cc1cc(C)cc(NC(=S)NCc2ccccn2)c1 ZINC000006571456 170214295 /nfs/dbraw/zinc/21/42/95/170214295.db2.gz LKGAOXXHTZWSRA-UHFFFAOYSA-N 0 0 271.389 3.185 50 10 CGCARN CN(C(=O)c1ccc(Cl)cc1)c1ccc(N)cc1 ZINC000020374192 171169718 /nfs/dbraw/zinc/16/97/18/171169718.db2.gz GAKYGEWSJFIGNZ-UHFFFAOYSA-N 0 0 260.724 3.199 50 10 CGCARN Cc1cccc(C=C2SC(NC3CCCC3)=NC2=O)c1 ZINC000020987437 171282642 /nfs/dbraw/zinc/28/26/42/171282642.db2.gz DMJIDGAZYNMIQY-UVTDQMKNSA-N 0 0 286.400 3.498 50 10 CGCARN Cc1cc(C(=O)NCCCSc2nccs2)c(C)o1 ZINC000071907637 176296500 /nfs/dbraw/zinc/29/65/00/176296500.db2.gz PCIXOEMAHAIVQZ-UHFFFAOYSA-N 0 0 296.417 3.265 50 10 CGCARN CN(C)c1ccc(CNC(=O)C(C)(C)c2ccccc2)cc1 ZINC000029932096 260139541 /nfs/dbraw/zinc/13/95/41/260139541.db2.gz IAXGQZGTECWVIQ-UHFFFAOYSA-N 0 0 296.414 3.347 50 10 CGCARN CC(=O)Nc1ccc(Cl)c2c1C(=O)c1ccccc1C2=O ZINC000004192722 275493248 /nfs/dbraw/zinc/49/32/48/275493248.db2.gz JSSWWIKMVLCBEO-UHFFFAOYSA-N 0 0 299.713 3.074 50 10 CGCARN CCN1C(=O)/C(=C/[C@@H]2CC=CCC2)SC1=S ZINC000001182198 276356019 /nfs/dbraw/zinc/35/60/19/276356019.db2.gz AJQZIMSVOOHOEU-URLRMUCDSA-N 0 0 253.392 3.107 50 10 CGCARN CC1CCC2(CC1)CC(=O)c1ccc(O)c(O)c1O2 ZINC000008733261 278528660 /nfs/dbraw/zinc/52/86/60/278528660.db2.gz CSDYFLSGOKWBID-UHFFFAOYSA-N 0 0 262.305 3.012 50 10 biogenic CGCARN O=C1c2ccccc2C(=O)c2cc3c(cc21)CCCC3 ZINC000004404120 280332161 /nfs/dbraw/zinc/33/21/61/280332161.db2.gz XFOHBSLKSOSFBE-UHFFFAOYSA-N 0 0 262.308 3.341 50 10 CGCARN Cc1nc(C)c(C)c(N[C@@H](C)c2ccccc2O)n1 ZINC000091724508 180241420 /nfs/dbraw/zinc/24/14/20/180241420.db2.gz YTWQIMPZYMMNAZ-NSHDSACASA-N 0 0 257.337 3.281 50 10 CGCARN CCn1c2ccccc2nc1NCc1ccccc1O ZINC000000111395 368291657 /nfs/dbraw/zinc/29/16/57/368291657.db2.gz ISCKCLYYBLCCCS-UHFFFAOYSA-N 0 0 267.332 3.374 50 10 CGCARN COC(=O)c1ccc(-n2c(C)cc(C=O)c2C)c(C)c1 ZINC000000453615 368369762 /nfs/dbraw/zinc/36/97/62/368369762.db2.gz YDGXQNOULIOCBO-UHFFFAOYSA-N 0 0 271.316 3.002 50 10 CGCARN Cc1cc2n(n1)[C@@H](c1ccc(O)c(O)c1)Nc1ccccc1-2 ZINC000000817643 368396566 /nfs/dbraw/zinc/39/65/66/368396566.db2.gz WWYSQOTZCWGEHL-KRWDZBQOSA-N 0 0 293.326 3.242 50 10 CGCARN Nc1ccc(Nc2cc(-c3ccccc3)ncn2)cc1 ZINC000011849447 368596969 /nfs/dbraw/zinc/59/69/69/368596969.db2.gz OBZBETVHLLFIDT-UHFFFAOYSA-N 0 0 262.316 3.469 50 10 CGCARN Cc1cccc([C@@H]2CCN(C(=O)c3cccc(O)c3O)C2)c1 ZINC000225734174 189763770 /nfs/dbraw/zinc/76/37/70/189763770.db2.gz OYTLOTNQWFESIW-CQSZACIVSA-N 0 0 297.354 3.036 50 10 CGCARN CN(Cc1ccccc1O)C(=O)Cc1c[nH]c2ccccc12 ZINC000042117806 369201974 /nfs/dbraw/zinc/20/19/74/369201974.db2.gz HNLCNLNPXVBCOG-UHFFFAOYSA-N 0 0 294.354 3.075 50 10 CGCARN O=C1/C(=C/c2ccccn2)SC(=S)N1c1ccccc1 ZINC000008644083 284779237 /nfs/dbraw/zinc/77/92/37/284779237.db2.gz CENHOSVLZNRHFS-RAXLEYEMSA-N 0 0 298.392 3.487 50 10 CGCARN Nc1ccc(NC(=O)C2C3CC4CC(C3)CC2C4)cc1 ZINC000004045175 184529826 /nfs/dbraw/zinc/52/98/26/184529826.db2.gz YNWLOBFVQVKOCA-UHFFFAOYSA-N 0 0 270.376 3.280 50 10 CGCARN O=C1c2ccccc2-c2onc3c2c1c(O)cc3Cl ZINC000000262405 285018947 /nfs/dbraw/zinc/01/89/47/285018947.db2.gz HTDYOSMGEZZCEX-UHFFFAOYSA-N 0 0 271.659 3.398 50 10 CGCARN O=C(Nc1ccc(N=Nc2ccccc2)cc1)c1nc[nH]n1 ZINC000100563907 392266870 /nfs/dbraw/zinc/26/68/70/392266870.db2.gz UPULZJHFIZRYQL-VXPUYCOJSA-N 0 0 292.302 3.472 50 10 CGCARN Cc1cc2n(n1)[C@@H](c1cccc(O)c1O)Nc1ccccc1-2 ZINC000000817706 292022364 /nfs/dbraw/zinc/02/23/64/292022364.db2.gz MJBQIFVKUPOKBC-KRWDZBQOSA-N 0 0 293.326 3.242 50 10 CGCARN Oc1ccccc1[C@H]1C[C@@H](c2ccccc2)n2ncnc2N1 ZINC000001283358 296593326 /nfs/dbraw/zinc/59/33/26/296593326.db2.gz XMRUHOIZHIRPCA-CABCVRRESA-N 0 0 292.342 3.130 50 10 CGCARN CCCCSc1nnc2c(n1)OC=Nc1ccccc1-2 ZINC000004978461 170048182 /nfs/dbraw/zinc/04/81/82/170048182.db2.gz IVXUMDDLAVITOW-UHFFFAOYSA-N 0 0 286.360 3.483 50 10 CGCARN Cc1cc2c(c3ncccc13)C(=O)c1ccccc1C2=O ZINC000008733112 170351745 /nfs/dbraw/zinc/35/17/45/170351745.db2.gz MFAIHOFTYDWSAO-UHFFFAOYSA-N 0 0 273.291 3.319 50 10 CGCARN COC(=O)c1cccc(NCc2cc(Cl)ccc2O)c1 ZINC000037307861 173111400 /nfs/dbraw/zinc/11/14/00/173111400.db2.gz ANMMDNHKWBIQGO-UHFFFAOYSA-N 0 0 291.734 3.444 50 10 CGCARN CCCN1C(=O)/C(=C/c2ccccc2)SC1=S ZINC000001152510 276256745 /nfs/dbraw/zinc/25/67/45/276256745.db2.gz XGEAINDZKLQMSM-LUAWRHEFSA-N 0 0 263.387 3.298 50 10 CGCARN CC(=O)N1N=C(c2ccccc2O)C[C@H]1c1ccc(C)cc1 ZINC000004942481 277021080 /nfs/dbraw/zinc/02/10/80/277021080.db2.gz ZHLAWULNWBRZPT-KRWDZBQOSA-N 0 0 294.354 3.398 50 10 CGCARN O=C1NC(=S)S/C1=C\c1cccc(C(F)(F)F)c1 ZINC000012595848 280281327 /nfs/dbraw/zinc/28/13/27/280281327.db2.gz QKPRDNYBJYTPLF-YVMONPNESA-N 0 0 289.303 3.194 50 10 CGCARN Cc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)c(C)n1C ZINC000013111259 326837432 /nfs/dbraw/zinc/83/74/32/326837432.db2.gz BOUAFVMSMXSUPJ-BOPFTXTBSA-N 0 0 293.370 3.448 50 10 CGCARN O=C(/C=C\c1ccco1)NCc1ccc(N2CCCC2)cc1 ZINC000098007526 640890518 /nfs/dbraw/zinc/89/05/18/640890518.db2.gz ACYOTNOXPRWFPA-KTKRTIGZSA-N 0 0 296.370 3.209 50 10 CGCARN CN(C)c1ccc([C@H]2NC(=S)N=C3CCCCC32)cc1 ZINC000006388514 282294744 /nfs/dbraw/zinc/29/47/44/282294744.db2.gz KKAJXHBUCICCEB-OAHLLOKOSA-N 0 0 287.432 3.100 50 10 CGCARN CC1=NN(c2cccc(Cl)c2)C(=O)C1=CNCC(C)C ZINC000103452076 185840822 /nfs/dbraw/zinc/84/08/22/185840822.db2.gz MLEKZXOCYUKQHO-ZROIWOOFSA-N 0 0 291.782 3.192 50 10 CGCARN Nc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1 ZINC000012395346 283661431 /nfs/dbraw/zinc/66/14/31/283661431.db2.gz FYBFJLPKLVNBDJ-UHFFFAOYSA-N 0 0 281.281 3.352 50 10 CGCARN C[C@H]1[C@H](c2ccccc2)O[C@@H](c2ccccc2O)N1C ZINC000020111458 291313316 /nfs/dbraw/zinc/31/33/16/291313316.db2.gz BOKYNTRREGYZJE-VUCTXSBTSA-N 0 0 269.344 3.483 50 10 biogenic CGCARN Nc1ccc(OCc2ccc3ccccc3n2)cc1 ZINC000000128865 368297511 /nfs/dbraw/zinc/29/75/11/368297511.db2.gz GAJJBSCMLWJMKT-UHFFFAOYSA-N 0 0 250.301 3.396 50 10 CGCARN Cc1cc(C)c2c(N)c(C(=O)OC(C)C)sc2n1 ZINC000000350887 368345613 /nfs/dbraw/zinc/34/56/13/368345613.db2.gz OWJCWSBSDUZJNF-UHFFFAOYSA-N 0 0 264.350 3.061 50 10 CGCARN Cc1ccc(NCc2ccccc2O)cc1[N+](=O)[O-] ZINC000002164736 368448293 /nfs/dbraw/zinc/44/82/93/368448293.db2.gz VWPZSNSVIMCGPQ-UHFFFAOYSA-N 0 0 258.277 3.221 50 10 CGCARN CCOc1ccccc1/C=C1\SC(=S)N(CC)C1=O ZINC000001865317 368439659 /nfs/dbraw/zinc/43/96/59/368439659.db2.gz BJZMBUMMHMLQIM-XFXZXTDPSA-N 0 0 293.413 3.306 50 10 CGCARN Cc1ccsc1C=C1C(=O)OC2(CCCCC2)OC1=O ZINC000002532402 368462390 /nfs/dbraw/zinc/46/23/90/368462390.db2.gz ODOSWAIPHJHTPM-UHFFFAOYSA-N 0 0 292.356 3.200 50 10 CGCARN O=c1oc2ccccc2cc1NCc1ccccc1O ZINC000003653049 368518179 /nfs/dbraw/zinc/51/81/79/368518179.db2.gz YRPBMYZQRHWGOG-UHFFFAOYSA-N 0 0 267.284 3.111 50 10 CGCARN Nc1c2ccccc2cc2c1C(=O)c1ccccc1C2=O ZINC000004253411 368539249 /nfs/dbraw/zinc/53/92/49/368539249.db2.gz ARCGDKBWDRCPJP-UHFFFAOYSA-N 0 0 273.291 3.197 50 10 CGCARN C[C@H]1CCC[N@H+](Cc2cc(-c3ncccn3)ccc2[O-])C1 ZINC000011838824 368597118 /nfs/dbraw/zinc/59/71/18/368597118.db2.gz UYUJJAPIWJPUKM-ZDUSSCGKSA-N 0 0 283.375 3.081 50 10 CGCARN C[NH+](C)Cc1c([O-])ccc2c(=O)c(-c3ccccc3)coc21 ZINC000019789507 368767718 /nfs/dbraw/zinc/76/77/18/368767718.db2.gz GAOPHGBTHDAMKI-UHFFFAOYSA-N 0 0 295.338 3.227 50 10 biogenic CGCARN COc1cccc(CNc2ccc(OC)c(OC)c2)c1O ZINC000019908673 368780808 /nfs/dbraw/zinc/78/08/08/368780808.db2.gz PGVMPEDXBPEUON-UHFFFAOYSA-N 0 0 289.331 3.030 50 10 CGCARN O=C(NCc1ccc(N2CCCCC2)cc1)C1CCCC1 ZINC000049740469 369415569 /nfs/dbraw/zinc/41/55/69/369415569.db2.gz FHDYBSZVKJMGLT-UHFFFAOYSA-N 0 0 286.419 3.483 50 10 CGCARN CN(Cc1ccccc1O)C(=O)C1(c2ccc(F)cc2)CC1 ZINC000053915919 369489358 /nfs/dbraw/zinc/48/93/58/369489358.db2.gz SJUGOKITFVDASS-UHFFFAOYSA-N 0 0 299.345 3.222 50 10 CGCARN Cc1cc(C(=O)C(F)(F)F)c(C)n1-c1ccc(N)cc1 ZINC000004054606 184530588 /nfs/dbraw/zinc/53/05/88/184530588.db2.gz CLPOVOBVIRTBNC-UHFFFAOYSA-N 0 0 282.265 3.421 50 10 CGCARN O=C1c2ccccc2-c2nnc(-c3cccs3)cc21 ZINC000000049852 285018507 /nfs/dbraw/zinc/01/85/07/285018507.db2.gz YXVYRMDNIFLLPI-UHFFFAOYSA-N 0 0 264.309 3.417 50 10 CGCARN COc1ccc(NCc2cccc(OC)c2O)cc1 ZINC000002544778 169806656 /nfs/dbraw/zinc/80/66/56/169806656.db2.gz ZLGDBHQXKFQABV-UHFFFAOYSA-N 0 0 259.305 3.022 50 10 CGCARN CN(C)c1ccc(/C=C2\N=C(C(C)(C)C)OC2=O)cc1 ZINC000005283934 170082834 /nfs/dbraw/zinc/08/28/34/170082834.db2.gz OOWGHLABTUODED-RAXLEYEMSA-N 0 0 272.348 3.095 50 10 CGCARN O=C1N=C(N2CCCCC2)S/C1=C\c1ccccc1F ZINC000013111481 170532291 /nfs/dbraw/zinc/53/22/91/170532291.db2.gz LGEVTTYGASHPFJ-RAXLEYEMSA-N 0 0 290.363 3.282 50 10 CGCARN CCOC(=O)c1cccc(NCc2ccccc2O)c1 ZINC000037308161 173110932 /nfs/dbraw/zinc/11/09/32/173110932.db2.gz IXDFOUCOLCAQHI-UHFFFAOYSA-N 0 0 271.316 3.181 50 10 CGCARN CCOc1ccc2noc3c2c1C(=O)c1ccccc1-3 ZINC000000034247 276497888 /nfs/dbraw/zinc/49/78/88/276497888.db2.gz UAOUQDXIWHQNEH-UHFFFAOYSA-N 0 0 265.268 3.438 50 10 CGCARN COc1ccccc1N1COc2ccc(F)cc2C1 ZINC000000104601 278056372 /nfs/dbraw/zinc/05/63/72/278056372.db2.gz RQWKTLWYEUWDAG-UHFFFAOYSA-N 0 0 259.280 3.191 50 10 CGCARN CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(N)cc1 ZINC000012574573 278511265 /nfs/dbraw/zinc/51/12/65/278511265.db2.gz NRKNTKKJXRDCRN-WJDWOHSUSA-N 0 0 277.327 3.075 50 10 CGCARN O=C1C(c2ccccc2)=S=C2Sc3ccccc3N12 ZINC000334158873 280247952 /nfs/dbraw/zinc/24/79/52/280247952.db2.gz RZVXBHNKEOOPDG-UHFFFAOYSA-N 0 0 283.377 3.180 50 10 CGCARN COc1ccc(N(C)Cc2cnc(Cl)s2)c(OC)c1 ZINC000132092710 524355064 /nfs/dbraw/zinc/35/50/64/524355064.db2.gz CUROLMUVGKUAIP-UHFFFAOYSA-N 0 0 298.795 3.450 50 10 CGCARN CCCN1C(=O)c2ccccc2N[C@@H]1c1cccc(O)c1O ZINC000007786918 528176270 /nfs/dbraw/zinc/17/62/70/528176270.db2.gz HYPLHGXGYMTRON-INIZCTEOSA-N 0 0 298.342 3.074 50 10 CGCARN Cc1ccc(C)n1-c1ccc(CNC(=S)NC2CC2)cc1 ZINC000066010033 345282634 /nfs/dbraw/zinc/28/26/34/345282634.db2.gz HYGZUGMLCFOXSR-UHFFFAOYSA-N 0 0 299.443 3.221 50 10 CGCARN COC(=O)C[C@@H](c1ccc(F)cc1)n1c(C)ccc1C ZINC000001395111 291112739 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/nfs/dbraw/zinc/35/46/05/296354605.db2.gz GSZMJCGZXNPMRE-PKNBQFBNSA-N 0 0 278.402 3.204 50 10 CGCARN CC(=O)N1N=C(c2ccc(O)cc2)C[C@H]1c1ccccc1 ZINC000000481192 391910992 /nfs/dbraw/zinc/91/09/92/391910992.db2.gz GRBOJIIJKVNESA-KRWDZBQOSA-N 0 0 280.327 3.090 50 10 CGCARN CN1C(=O)C(=CNc2ccccc2)C=C1c1ccccc1 ZINC000103317251 397648617 /nfs/dbraw/zinc/64/86/17/397648617.db2.gz JVXDHVITYPAVDB-FYWRMAATSA-N 0 0 276.339 3.496 50 10 CGCARN CN(C)c1ccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1 ZINC000005686954 170128827 /nfs/dbraw/zinc/12/88/27/170128827.db2.gz IKXRQYVVUBRJLU-UHFFFAOYSA-N 0 0 282.303 3.204 50 10 CGCARN Cc1ccccc1C=C1SC(NC2CCCC2)=NC1=O ZINC000020987421 171282903 /nfs/dbraw/zinc/28/29/03/171282903.db2.gz MNBAQGZCVBYSIT-UVTDQMKNSA-N 0 0 286.400 3.498 50 10 CGCARN O=C1NC(=S)S/C1=C/c1cccc(C(F)(F)F)c1 ZINC000001204391 280281603 /nfs/dbraw/zinc/28/16/03/280281603.db2.gz QKPRDNYBJYTPLF-VMPITWQZSA-N 0 0 289.303 3.194 50 10 CGCARN CC(C)(C)C[C@H]1CCCN1C(=O)Cc1ccc(N)cc1 ZINC000153799472 188104720 /nfs/dbraw/zinc/10/47/20/188104720.db2.gz OLQWWENLJJXLTQ-OAHLLOKOSA-N 0 0 274.408 3.239 50 10 CGCARN CCOC(=O)c1sc2nc(C)c(Cl)c(C)c2c1N ZINC000000092682 368287432 /nfs/dbraw/zinc/28/74/32/368287432.db2.gz LQALYSUZBZYDEE-UHFFFAOYSA-N 0 0 284.768 3.325 50 10 CGCARN CCOC(=O)c1ccc(/N=N/N2CCCCC2)cc1 ZINC000000306230 368337450 /nfs/dbraw/zinc/33/74/50/368337450.db2.gz KSMJJLRXXLMEFC-FOCLMDBBSA-N 0 0 261.325 3.348 50 10 CGCARN CN(C)c1ccc(CNc2cccc([N+](=O)[O-])c2)cc1 ZINC000001601786 368424014 /nfs/dbraw/zinc/42/40/14/368424014.db2.gz XRIMRWXYXFTWBM-UHFFFAOYSA-N 0 0 271.320 3.273 50 10 CGCARN CC(=O)c1cc2c(cc1N1Cc3ccccc3C1)OCO2 ZINC000001402103 368411262 /nfs/dbraw/zinc/41/12/62/368411262.db2.gz REEFMQPDRZRSSQ-UHFFFAOYSA-N 0 0 281.311 3.138 50 10 CGCARN CC(C=C1SC(=S)NC1=O)=Cc1ccccc1 ZINC000001835630 368438993 /nfs/dbraw/zinc/43/89/93/368438993.db2.gz YUDRVKDFMJRZMZ-BYSFRFKNSA-N 0 0 261.371 3.122 50 10 CGCARN CN(C)c1ccc([C@@H]2NN=C(c3ccccc3)S2)cc1 ZINC000003155989 368493794 /nfs/dbraw/zinc/49/37/94/368493794.db2.gz XESYHIRNWNYSBP-MRXNPFEDSA-N 0 0 283.400 3.449 50 10 CGCARN Cc1ccc(Cl)c2c1C(=O)c1ccccc1C2=O ZINC000003892582 368523723 /nfs/dbraw/zinc/52/37/23/368523723.db2.gz FUACWUFYFGVLMM-UHFFFAOYSA-N 0 0 256.688 3.424 50 10 CGCARN Nc1ccc(Nc2n[nH]c(-c3cccc(Cl)c3)n2)cc1 ZINC000059843800 369582124 /nfs/dbraw/zinc/58/21/24/369582124.db2.gz IXUNNSJZQGSPLY-UHFFFAOYSA-N 0 0 285.738 3.451 50 10 CGCARN O=C1C(=O)c2cc(Br)ccc2-c2ccccc21 ZINC000013862822 284780109 /nfs/dbraw/zinc/78/01/09/284780109.db2.gz DSHTXZUCUCBRAF-UHFFFAOYSA-N 0 0 287.112 3.495 50 10 CGCARN O=C1c2ccccc2-c2nnc3c(c21)CCCCCC3 ZINC000000033176 169510656 /nfs/dbraw/zinc/51/06/56/169510656.db2.gz MSSNJOXLMIJFSE-UHFFFAOYSA-N 0 0 264.328 3.347 50 10 CGCARN CN(C)c1ccc(C=Cc2nc3ccccc3c(=O)[nH]2)cc1 ZINC000013148669 170536751 /nfs/dbraw/zinc/53/67/51/170536751.db2.gz XCOGSWJYLKIUIA-FMIVXFBMSA-N 0 0 291.354 3.160 50 10 CGCARN COc1cccc(CNc2cc(C)ccc2F)c1O ZINC000020471753 171214724 /nfs/dbraw/zinc/21/47/24/171214724.db2.gz DPXZPUPMOKWWFQ-UHFFFAOYSA-N 0 0 261.296 3.460 50 10 CGCARN Cc1cc(C[NH2+]Cc2cc(Cl)cc(Cl)c2[O-])no1 ZINC000044692360 175233693 /nfs/dbraw/zinc/23/36/93/175233693.db2.gz CYTRDBBBRKDNPD-UHFFFAOYSA-N 0 0 287.146 3.285 50 10 CGCARN CC(C)=CC(=O)NCc1ccc(N2CCCCC2)cc1 ZINC000049388963 416471752 /nfs/dbraw/zinc/47/17/52/416471752.db2.gz HAAGIWFTTSJSNQ-UHFFFAOYSA-N 0 0 272.392 3.259 50 10 CGCARN Cc1cc2c(n1-c1ccc3c(c1)OCO3)C[C@@H](C)CC2=O ZINC000002512782 278755667 /nfs/dbraw/zinc/75/56/67/278755667.db2.gz MSCYZGVUTQJCIV-SNVBAGLBSA-N 0 0 283.327 3.279 50 10 CGCARN Cc1cc2n(n1)[C@H](c1cccc(O)c1O)Nc1ccccc1-2 ZINC000000817707 278762639 /nfs/dbraw/zinc/76/26/39/278762639.db2.gz MJBQIFVKUPOKBC-QGZVFWFLSA-N 0 0 293.326 3.242 50 10 CGCARN CCCCN1C(=O)/C(=C/c2cccnc2)SC1=S ZINC000096930757 185131921 /nfs/dbraw/zinc/13/19/21/185131921.db2.gz USUIKRGMGVJLCT-FLIBITNWSA-N 0 0 278.402 3.083 50 10 CGCARN COc1cccc(CNc2cc(F)ccc2C)c1O ZINC000000041948 368276354 /nfs/dbraw/zinc/27/63/54/368276354.db2.gz AVJTZGXSIBADQY-UHFFFAOYSA-N 0 0 261.296 3.460 50 10 CGCARN Cc1sc2c(c1C)C(=O)N[C@H](c1cccc(C)c1O)N2 ZINC000000174023 368309327 /nfs/dbraw/zinc/30/93/27/368309327.db2.gz XSEDRCKPVNMFOM-ZDUSSCGKSA-N 0 0 288.372 3.233 50 10 CGCARN CC1(C)OC(=O)C(=Cc2ccc(-c3ccccc3)o2)C(=O)O1 ZINC000000184135 368311927 /nfs/dbraw/zinc/31/19/27/368311927.db2.gz AIHDSZCREPHUBR-UHFFFAOYSA-N 0 0 298.294 3.166 50 10 CGCARN CC(=O)N[C@H](c1ccco1)c1c(O)ccc2ccccc21 ZINC000000245343 368324437 /nfs/dbraw/zinc/32/44/37/368324437.db2.gz KMXKMDDBORUZDP-QGZVFWFLSA-N 0 0 281.311 3.364 50 10 CGCARN Cc1ccc([C@]2(C)NN=C(c3ccccc3O)S2)o1 ZINC000000341744 368344002 /nfs/dbraw/zinc/34/40/02/368344002.db2.gz TUKPOHPPMVSNTQ-CQSZACIVSA-N 0 0 274.345 3.165 50 10 CGCARN Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1 ZINC000000534198 368385463 /nfs/dbraw/zinc/38/54/63/368385463.db2.gz QVFWXFHUDRVMCS-UHFFFAOYSA-N 0 0 252.273 3.267 50 10 CGCARN CCc1cccc2c(C=C3SC(=S)NC3=O)c[nH]c21 ZINC000001155908 368404349 /nfs/dbraw/zinc/40/43/49/368404349.db2.gz JJYNVEFQMFDLOV-IZZDOVSWSA-N 0 0 288.397 3.219 50 10 CGCARN O=C1OC2(CCCC2)OC(=O)C1=Cc1ccccc1Cl ZINC000002575849 368466968 /nfs/dbraw/zinc/46/69/68/368466968.db2.gz HEWHUKLBZXJHAI-UHFFFAOYSA-N 0 0 292.718 3.094 50 10 CGCARN Nc1cccc2c1C(=O)c1cc(Cl)c(Cl)cc1C2=O ZINC000004773866 368558899 /nfs/dbraw/zinc/55/88/99/368558899.db2.gz YFEHGCGWUWOAFA-UHFFFAOYSA-N 0 0 292.121 3.351 50 10 CGCARN COc1ccc2c(c1)CCCN2Cc1nnsc1Cl ZINC000012597885 368621358 /nfs/dbraw/zinc/62/13/58/368621358.db2.gz WPXCQXBNZSBMIN-UHFFFAOYSA-N 0 0 295.795 3.153 50 10 CGCARN Cc1ccc(O)c(CNc2ccc(Br)cn2)c1 ZINC000018115610 368738582 /nfs/dbraw/zinc/73/85/82/368738582.db2.gz DZHIWQJEPAKXTF-UHFFFAOYSA-N 0 0 293.164 3.470 50 10 CGCARN CS(=O)(=O)Nc1ccc(/N=N/c2ccccc2)cc1 ZINC000017836228 368735090 /nfs/dbraw/zinc/73/50/90/368735090.db2.gz NOFXEIKOXYURSY-CCEZHUSRSA-N 0 0 275.333 3.474 50 10 CGCARN CC(C)c1ccc(OCC(=O)Nc2ccc(N)cc2)cc1 ZINC000019736663 368763346 /nfs/dbraw/zinc/76/33/46/368763346.db2.gz VWWFBLVDWOBLOJ-UHFFFAOYSA-N 0 0 284.359 3.410 50 10 CGCARN CC(C)C(=O)N(Cc1ccc(N(C)C)cc1)c1ccccn1 ZINC000028288291 368885408 /nfs/dbraw/zinc/88/54/08/368885408.db2.gz KESQJRMIZRBPQY-UHFFFAOYSA-N 0 0 297.402 3.337 50 10 CGCARN Cc1cc(C(=O)NC2CC2)c(C)n1-c1ccccc1F ZINC000032906309 368951188 /nfs/dbraw/zinc/95/11/88/368951188.db2.gz GIYTTYPKQIQRJW-UHFFFAOYSA-N 0 0 272.323 3.125 50 10 CGCARN CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C\N1CCCCC1 ZINC000055211056 369513760 /nfs/dbraw/zinc/51/37/60/369513760.db2.gz SJASNAFCKVRHJH-ATVHPVEESA-N 0 0 297.402 3.396 50 10 CGCARN O=C1c2ccccc2C(=O)c2c(O)c3ccccc3cc21 ZINC000003847790 285022787 /nfs/dbraw/zinc/02/27/87/285022787.db2.gz QSBDPKZHNLGURW-UHFFFAOYSA-N 0 0 274.275 3.321 50 10 CGCARN O=C1N=C(N2CCCC2)S/C1=C\c1ccc(Cl)cc1 ZINC000012428934 296354543 /nfs/dbraw/zinc/35/45/43/296354543.db2.gz VRMHMUVGVSNJEL-XFXZXTDPSA-N 0 0 292.791 3.406 50 10 CGCARN O=C1N=C(N2CCCCC2)S/C1=C\c1ccc(F)cc1 ZINC000014021232 296354744 /nfs/dbraw/zinc/35/47/44/296354744.db2.gz DGLOXERRGBCSQP-RAXLEYEMSA-N 0 0 290.363 3.282 50 10 CGCARN O=C1NC(=S)S/C1=C/C=C\c1ccccc1Cl ZINC000006097527 296359840 /nfs/dbraw/zinc/35/98/40/296359840.db2.gz OIBGDBDCAZOJBH-ZMSZASLQSA-N 0 0 281.789 3.385 50 10 CGCARN CCN1C(=O)/C(=C/c2sccc2C)SC1=S ZINC000001446636 169706091 /nfs/dbraw/zinc/70/60/91/169706091.db2.gz FQDRZTVADXQBFJ-TWGQIWQCSA-N 0 0 269.416 3.278 50 10 CGCARN O=C(c1ccccc1)c1ccccc1NCc1ncccn1 ZINC000192589414 392854324 /nfs/dbraw/zinc/85/43/24/392854324.db2.gz VOVRTIMQEQETHE-UHFFFAOYSA-N 0 0 289.338 3.320 50 10 CGCARN CN(C)c1ccc(/C=C/C(=O)N2CCCCCC2)cc1 ZINC000005333915 170086690 /nfs/dbraw/zinc/08/66/90/170086690.db2.gz IGRWGNKKUCUDDG-FMIVXFBMSA-N 0 0 272.392 3.168 50 10 CGCARN Cc1ccc(C)n1-c1ccc(C(=O)Nc2nncs2)cc1 ZINC000021215773 171299799 /nfs/dbraw/zinc/29/97/99/171299799.db2.gz CWDUAMZSUBLOOD-UHFFFAOYSA-N 0 0 298.371 3.198 50 10 CGCARN C[NH+](C)Cc1c([O-])ccc2c(-c3ccccc3)cc(=O)oc21 ZINC000000093640 289223485 /nfs/dbraw/zinc/22/34/85/289223485.db2.gz KNEPVOKMHZTBPR-UHFFFAOYSA-N 0 0 295.338 3.227 50 10 biogenic CGCARN C/C(=C/C(=O)N(C)[C@@H](C)c1ccccc1O)C1CC1 ZINC000096485650 527497612 /nfs/dbraw/zinc/49/76/12/527497612.db2.gz PDWCVWKZTMEACL-WEHUKYGOSA-N 0 0 259.349 3.268 50 10 CGCARN CC(C)(CO)[C@@H]1Nc2ccc([N+](=O)[O-])cc2[C@H]2C=CC[C@H]21 ZINC000034022721 344937390 /nfs/dbraw/zinc/93/73/90/344937390.db2.gz CJRZFRLQNHKDCY-YWPYICTPSA-N 0 0 288.347 3.067 50 10 CGCARN CCc1cc2c(C)cc(=O)oc2c(C[NH+](CC)CC)c1[O-] ZINC000000137921 368299926 /nfs/dbraw/zinc/29/99/26/368299926.db2.gz DLIAOCAVYXIOFD-UHFFFAOYSA-N 0 0 289.375 3.211 50 10 CGCARN Cc1cc(=O)oc2c1ccc([O-])c2C[N@H+]1CCCC[C@H]1C ZINC000000140925 368300942 /nfs/dbraw/zinc/30/09/42/368300942.db2.gz SHCNCWNJFICBJU-GFCCVEGCSA-N 0 0 287.359 3.181 50 10 biogenic CGCARN COc1ccc(-c2cc3c(nn2)-c2ccccc2C3=O)cc1 ZINC000000196663 368313180 /nfs/dbraw/zinc/31/31/80/368313180.db2.gz HXQRIHGYIOARQJ-UHFFFAOYSA-N 0 0 288.306 3.364 50 10 in-vivo CGCARN COC(=O)c1cccc(-n2c(C)cc(C=O)c2C)c1C ZINC000000333954 368341635 /nfs/dbraw/zinc/34/16/35/368341635.db2.gz RFHOSFSEXNNOFX-UHFFFAOYSA-N 0 0 271.316 3.002 50 10 CGCARN CC(=O)N1N=C(c2ccccc2)C[C@H]1c1ccccc1O ZINC000000481190 368377114 /nfs/dbraw/zinc/37/71/14/368377114.db2.gz LDBNDVCHBUXERR-INIZCTEOSA-N 0 0 280.327 3.090 50 10 CGCARN CC(C)N1C(=O)/C(=C/c2ccccc2)SC1=S ZINC000001190202 368404949 /nfs/dbraw/zinc/40/49/49/368404949.db2.gz BGVUDYUGHVVZFP-FLIBITNWSA-N 0 0 263.387 3.296 50 10 CGCARN Cc1cc(=O)oc2c1ccc([O-])c2C[N@H+]1CCC[C@H](C)C1 ZINC000005041844 368560102 /nfs/dbraw/zinc/56/01/02/368560102.db2.gz KFNFRRQXOZNJBP-NSHDSACASA-N 0 0 287.359 3.039 50 10 biogenic CGCARN CCC(=O)N1N=C(c2ccccc2O)C[C@H]1c1ccco1 ZINC000011692699 368594505 /nfs/dbraw/zinc/59/45/05/368594505.db2.gz YPCDDZGNSUBAGZ-ZDUSSCGKSA-N 0 0 284.315 3.073 50 10 CGCARN CCN1C(=O)C(=CNc2cccc(C)c2)SC1=S ZINC000013286496 368649493 /nfs/dbraw/zinc/64/94/93/368649493.db2.gz QTAUUTNOQZRYCR-DHZHZOJOSA-N 0 0 278.402 3.129 50 10 CGCARN COc1ccc(CCSc2nccs2)cc1 ZINC000064660575 369658597 /nfs/dbraw/zinc/65/85/97/369658597.db2.gz ZGDZKUVOKYBMAB-UHFFFAOYSA-N 0 0 251.376 3.487 50 10 CGCARN O=C1NN=C(c2ccccc2)C1=CNc1cccc(Cl)c1 ZINC000100404390 370278372 /nfs/dbraw/zinc/27/83/72/370278372.db2.gz IPVVSZHJXBXIQR-UVTDQMKNSA-N 0 0 297.745 3.170 50 10 CGCARN Cc1cc(C)n2[n-]c(=O)c(N=Nc3ccccc3F)c2n1 ZINC000252633093 377645012 /nfs/dbraw/zinc/64/50/12/377645012.db2.gz VZDNCPWOAHJIGG-UHFFFAOYSA-N 0 0 285.282 3.194 50 10 CGCARN C[C@H]1CO[C@H]2c3ccc4c(c3C(=O)C(=O)[C@@H]12)CCCC4(C)C ZINC000026893894 391950685 /nfs/dbraw/zinc/95/06/85/391950685.db2.gz IJSBKZLSTIFYIE-LWGAZXOISA-N 0 0 298.382 3.390 50 10 biogenic CGCARN CCCN1C(=O)/C(=C\c2ccc(C)o2)SC1=S ZINC000005863313 170148247 /nfs/dbraw/zinc/14/82/47/170148247.db2.gz AMRKQNIBOROUDN-JXMROGBWSA-N 0 0 267.375 3.199 50 10 CGCARN CCc1oc2ccccc2c1C=C1SC(=S)NC1=O ZINC000007766562 170301287 /nfs/dbraw/zinc/30/12/87/170301287.db2.gz DVXTZRNQSHXTIN-GHXNOFRVSA-N 0 0 289.381 3.484 50 10 CGCARN O=C1N=C(Nc2cccnc2)SC1=Cc1ccc(F)cc1 ZINC000008766084 170354988 /nfs/dbraw/zinc/35/49/88/170354988.db2.gz CXEUKWTXRPMIDS-JYRVWZFOSA-N 0 0 299.330 3.303 50 10 CGCARN Cc1cnc(SCC(=O)c2cccs2)s1 ZINC000020281784 171132927 /nfs/dbraw/zinc/13/29/27/171132927.db2.gz VDWGCRBGGHJQLA-UHFFFAOYSA-N 0 0 255.389 3.488 50 10 CGCARN Cc1cc(Br)cnc1NCc1ccccc1O ZINC000020432451 171197163 /nfs/dbraw/zinc/19/71/63/171197163.db2.gz JFVWULYFXVQRPL-UHFFFAOYSA-N 0 0 293.164 3.470 50 10 CGCARN Cc1ccc(NC2=NC(=O)C(=Cc3cccnc3)S2)cc1 ZINC000005852000 260020724 /nfs/dbraw/zinc/02/07/24/260020724.db2.gz ARJMAOLDRCWVPI-NTEUORMPSA-N 0 0 295.367 3.472 50 10 CGCARN COc1ccc(/C=C2\SC(=S)N(C(C)C)C2=O)cc1 ZINC000001190938 277399196 /nfs/dbraw/zinc/39/91/96/277399196.db2.gz PCDRCZQRNJKWOO-WQLSENKSSA-N 0 0 293.413 3.305 50 10 CGCARN Cc1ccc(/C=C2\SC(=S)N(C(C)C)C2=O)o1 ZINC000003210460 278779174 /nfs/dbraw/zinc/77/91/74/278779174.db2.gz PZGOFRDAKQFBPP-POHAHGRESA-N 0 0 267.375 3.198 50 10 CGCARN C[C@H]1CCCN(C(=O)c2ccc(N=NC(N)=O)cc2)CC1 ZINC000585121573 799677260 /nfs/dbraw/zinc/67/72/60/799677260.db2.gz SLXSLDRAOPKKOK-NSHDSACASA-N 0 0 288.351 3.111 50 10 CGCARN N=C1/C(=C\c2ccco2)C(=O)N=C2Sc3ccccc3N21 ZINC000013540157 283269866 /nfs/dbraw/zinc/26/98/66/283269866.db2.gz IGTWPYCTYJTMPS-YDXUAOLHSA-N 0 0 295.323 3.149 50 10 CGCARN Nc1c(Cl)cc2c(c1Cl)C(=O)c1ccccc1C2=O ZINC000004005780 283652261 /nfs/dbraw/zinc/65/22/61/283652261.db2.gz MDJJHOYSTOBSCY-UHFFFAOYSA-N 0 0 292.121 3.351 50 10 CGCARN CC(C)(C)C(=O)C[C@@]1(C)NN=C(c2ccccc2O)S1 ZINC000000432423 368365527 /nfs/dbraw/zinc/36/55/27/368365527.db2.gz NRZIWNACEPSWOH-HNNXBMFYSA-N 0 0 292.404 3.112 50 10 CGCARN CCN1C(=O)/C(=C/c2ccccc2F)SC1=S ZINC000001188340 368403923 /nfs/dbraw/zinc/40/39/23/368403923.db2.gz LRCMKEWKHYXNLC-YFHOEESVSA-N 0 0 267.350 3.047 50 10 CGCARN CCCN1C(=O)/C(=C\c2ccc(OC)cc2)SC1=S ZINC000005863305 368564914 /nfs/dbraw/zinc/56/49/14/368564914.db2.gz VPENWLYRNLZGIL-FMIVXFBMSA-N 0 0 293.413 3.306 50 10 CGCARN O=C1N=C(N2CCCC2)S/C1=C\c1ccccc1Cl ZINC000013944023 368670844 /nfs/dbraw/zinc/67/08/44/368670844.db2.gz VCQIGXPFOXYQTK-XFXZXTDPSA-N 0 0 292.791 3.406 50 10 CGCARN CC(=O)N1N=C(c2ccsc2)C[C@@H]1c1ccccc1O ZINC000075149047 369896609 /nfs/dbraw/zinc/89/66/09/369896609.db2.gz WYUAIEAWGRWADP-CQSZACIVSA-N 0 0 286.356 3.151 50 10 CGCARN CC1=NN(c2ccccc2)C(=O)C1=CNc1ccccc1O ZINC000100148672 370272944 /nfs/dbraw/zinc/27/29/44/370272944.db2.gz QUTKCZIUFHFTAW-KAMYIIQDSA-N 0 0 293.326 3.111 50 10 CGCARN O=C1NN=C(c2ccccc2)C1=CNc1ccc(Cl)cc1 ZINC000100401393 370277925 /nfs/dbraw/zinc/27/79/25/370277925.db2.gz HVTQTXQGEAERHD-GXDHUFHOSA-N 0 0 297.745 3.170 50 10 CGCARN O=C(NCc1ccc(N2CCCC2)cc1)c1cccc(F)c1 ZINC000028336676 541857233 /nfs/dbraw/zinc/85/72/33/541857233.db2.gz WFMSRGCRGRNBDP-UHFFFAOYSA-N 0 0 298.361 3.356 50 10 CGCARN Oc1ccc(Cl)cc1[C@@H]1CC(c2ccco2)=NN1 ZINC000170624002 372643043 /nfs/dbraw/zinc/64/30/43/372643043.db2.gz DGEBIFXTKLZRPE-JTQLQIEISA-N 0 0 262.696 3.077 50 10 CGCARN Nc1n[nH]cc1-c1nc(-c2ccc(Cl)cc2)cs1 ZINC000000141189 169551877 /nfs/dbraw/zinc/55/18/77/169551877.db2.gz QUELETPIIQUJTM-UHFFFAOYSA-N 0 0 276.752 3.436 50 10 CGCARN COc1ccc(N(C)Cc2csc(C)n2)c(OC)c1 ZINC000095973205 256881736 /nfs/dbraw/zinc/88/17/36/256881736.db2.gz KPAPJZWRXSYALE-UHFFFAOYSA-N 0 0 278.377 3.105 50 10 CGCARN Nc1ccc(Oc2ncccc2C(F)(F)F)cc1 ZINC000020357558 391940410 /nfs/dbraw/zinc/94/04/10/391940410.db2.gz HFZANJHHMCRQBX-UHFFFAOYSA-N 0 0 254.211 3.475 50 10 CGCARN CC1=NN(c2ccccc2)C(=O)C1=CNc1ccccc1O ZINC000100148674 397642513 /nfs/dbraw/zinc/64/25/13/397642513.db2.gz QUTKCZIUFHFTAW-SDNWHVSQSA-N 0 0 293.326 3.111 50 10 CGCARN Cc1ccc(/C=C2\SC(N3CCC(C)CC3)=NC2=O)o1 ZINC000000039166 278779033 /nfs/dbraw/zinc/77/90/33/278779033.db2.gz YLJGBPSOAPPARL-LCYFTJDESA-N 0 0 290.388 3.290 50 10 CGCARN Cc1ccsc1/C=C1\SC(N2CCCC2)=NC1=O ZINC000013838447 302299325 /nfs/dbraw/zinc/29/93/25/302299325.db2.gz UAZBHYPLYLGFEH-FLIBITNWSA-N 0 0 278.402 3.123 50 10 CGCARN CC1(C)C[C@H]([NH2+]Cc2cc(Cl)cc(Cl)c2[O-])CO1 ZINC000396568473 346581877 /nfs/dbraw/zinc/58/18/77/346581877.db2.gz CZMCRQNZFGBWMZ-JTQLQIEISA-N 0 0 290.190 3.356 50 10 CGCARN COc1ccc2noc3c2c1C(=O)c1ccccc1-3 ZINC000000262414 368326909 /nfs/dbraw/zinc/32/69/09/368326909.db2.gz FCRLYYQMRWSKIT-UHFFFAOYSA-N 0 0 251.241 3.048 50 10 biogenic CGCARN O=C(/C=C/c1ccccc1[N+](=O)[O-])N1CCc2ccccc21 ZINC000000462909 368372087 /nfs/dbraw/zinc/37/20/87/368372087.db2.gz BVNGLDZPIYEPFP-MDZDMXLPSA-N 0 0 294.310 3.197 50 10 CGCARN O=C1N[C@@H](c2ccc(N3CCCC3)cc2)Nc2ccccc21 ZINC000000381981 368353183 /nfs/dbraw/zinc/35/31/83/368353183.db2.gz SJASTMMDHWLDBC-KRWDZBQOSA-N 0 0 293.370 3.141 50 10 CGCARN CN(C)c1ccc(CNc2nc3ccccc3n2C)cc1 ZINC000000804342 368396162 /nfs/dbraw/zinc/39/61/62/368396162.db2.gz QOXIBHHKJUEFJA-UHFFFAOYSA-N 0 0 280.375 3.251 50 10 CGCARN Cc1cc2n(n1)[C@@H](c1ccc(O)cc1O)Nc1ccccc1-2 ZINC000000817645 368396486 /nfs/dbraw/zinc/39/64/86/368396486.db2.gz MYBBBARYXWJIRC-KRWDZBQOSA-N 0 0 293.326 3.242 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CCc1nc2sc(C(=O)OC)c(N)c2c2c1CCCC2 ZINC000000508252 169658898 /nfs/dbraw/zinc/65/88/98/169658898.db2.gz IDKXWTFMQLZAJB-UHFFFAOYSA-N 0 0 290.388 3.106 50 10 CGCARN Oc1ccccc1[C@@H]1C[C@H](c2ccccc2)n2ncnc2N1 ZINC000001283355 285398336 /nfs/dbraw/zinc/39/83/36/285398336.db2.gz XMRUHOIZHIRPCA-LSDHHAIUSA-N 0 0 292.342 3.130 50 10 CGCARN Oc1ccccc1[C@@H]1C[C@@H](c2ccccc2)n2ncnc2N1 ZINC000001283356 296592922 /nfs/dbraw/zinc/59/29/22/296592922.db2.gz XMRUHOIZHIRPCA-GJZGRUSLSA-N 0 0 292.342 3.130 50 10 CGCARN CCOC(=O)c1[nH]c2ccccc2c1/N=N/N1CCCC1 ZINC000004844125 170028703 /nfs/dbraw/zinc/02/87/03/170028703.db2.gz BJFUTINJOXXGFL-ISLYRVAYSA-N 0 0 286.335 3.439 50 10 CGCARN Cc1nnc(CSc2ncc(-c3ccccc3)n2C)o1 ZINC000007130831 170268071 /nfs/dbraw/zinc/26/80/71/170268071.db2.gz CLAXLZWOJDILRB-UHFFFAOYSA-N 0 0 286.360 3.071 50 10 CGCARN CN(C)c1ccc(CNc2ncnc3ccsc32)cc1 ZINC000009207122 170366564 /nfs/dbraw/zinc/36/65/64/170366564.db2.gz CDVUEFHYCNXSEV-UHFFFAOYSA-N 0 0 284.388 3.369 50 10 CGCARN CC1=NNC(=O)C1=CNc1ccc(Oc2ccccc2)cc1 ZINC000013394918 170547850 /nfs/dbraw/zinc/54/78/50/170547850.db2.gz CEFYGSWULROWJK-WJDWOHSUSA-N 0 0 293.326 3.280 50 10 CGCARN C[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(N)cc1 ZINC000019736444 170850074 /nfs/dbraw/zinc/85/00/74/170850074.db2.gz NUWRRHVCAWKLTE-SNVBAGLBSA-N 0 0 290.750 3.328 50 10 CGCARN CCN1C(=O)/C(=C\c2ccc(C)cc2)SC1=S ZINC000005008540 279247480 /nfs/dbraw/zinc/24/74/80/279247480.db2.gz MZGGFFQPFUTXDX-DHZHZOJOSA-N 0 0 263.387 3.216 50 10 CGCARN Cc1cc(C=O)c(C)n1-c1cc([N+](=O)[O-])ccc1C ZINC000000615725 301266316 /nfs/dbraw/zinc/26/63/16/301266316.db2.gz ZKBVEXWNIXMILY-UHFFFAOYSA-N 0 0 258.277 3.123 50 10 CGCARN CN1c2ccccc2/C(=C/c2ccccc2[N+](=O)[O-])C1=O ZINC000006578651 638242527 /nfs/dbraw/zinc/24/25/27/638242527.db2.gz XMSSBZDZKWIOIE-RAXLEYEMSA-N 0 0 280.283 3.112 50 10 CGCARN CN(C)c1ccc(/C=C2/N=C(c3ccccc3)OC2=O)cc1 ZINC000000292550 368334788 /nfs/dbraw/zinc/33/47/88/368334788.db2.gz GVIKVHOLUBDIRH-FOWTUZBSSA-N 0 0 292.338 3.097 50 10 CGCARN CC1(c2ccccc2)OC(=O)C(=Cc2ccccc2)C(=O)O1 ZINC000000378506 368352658 /nfs/dbraw/zinc/35/26/58/368352658.db2.gz WCULJZHLXCSKHM-UHFFFAOYSA-N 0 0 294.306 3.043 50 10 CGCARN CCCN1C(=O)/C(=C/c2ccccc2F)SC1=S ZINC000001138779 368402157 /nfs/dbraw/zinc/40/21/57/368402157.db2.gz OBNBNPJXCBXLJF-FLIBITNWSA-N 0 0 281.377 3.437 50 10 CGCARN CC(=O)N1N=C(c2cccs2)C[C@H]1c1ccccc1O ZINC000004248192 368538551 /nfs/dbraw/zinc/53/85/51/368538551.db2.gz RXUHDOBIGGDHQL-ZDUSSCGKSA-N 0 0 286.356 3.151 50 10 CGCARN CC[NH+](CC)CCSC(=S)[N-]Cc1ccc(C)cc1 ZINC000033494333 368965545 /nfs/dbraw/zinc/96/55/45/368965545.db2.gz AYEBKUQGKZEZCM-UHFFFAOYSA-N 0 0 296.505 3.445 50 10 CGCARN Cc1ccc(O)c(CN(C)Cc2nc3cc(F)ccc3[nH]2)c1 ZINC000067816940 369730875 /nfs/dbraw/zinc/73/08/75/369730875.db2.gz KKHVJSJZXDYQRF-UHFFFAOYSA-N 0 0 299.349 3.348 50 10 CGCARN CCCN1C(=O)/C(=C/c2ccccc2OC)SC1=S ZINC000001138664 169690531 /nfs/dbraw/zinc/69/05/31/169690531.db2.gz CUWGWLLOMCQCOU-XFXZXTDPSA-N 0 0 293.413 3.306 50 10 CGCARN CC1CCN(C2=NC(=O)/C(=C/c3cccs3)S2)CC1 ZINC000000063964 391905627 /nfs/dbraw/zinc/90/56/27/391905627.db2.gz XRXDOSDYYBWTMD-XFXZXTDPSA-N 0 0 292.429 3.450 50 10 CGCARN Nc1ccc(N2CCN(c3cccc(Cl)c3)CC2)cc1 ZINC000004649827 134650095 /nfs/dbraw/zinc/65/00/95/134650095.db2.gz IBQKAPDMHHRMRH-UHFFFAOYSA-N 0 0 287.794 3.249 50 10 CGCARN Cc1cc(/N=N/c2ccc3c(c2)OCCO3)c(N)cc1N ZINC000670417718 543153761 /nfs/dbraw/zinc/15/37/61/543153761.db2.gz AOKCRWCBXSMKES-VHEBQXMUSA-N 0 0 284.319 3.346 50 10 CGCARN CN(C)c1ccc([C@H]2NN=C(c3ccccc3)S2)cc1 ZINC000003155988 169861590 /nfs/dbraw/zinc/86/15/90/169861590.db2.gz XESYHIRNWNYSBP-INIZCTEOSA-N 0 0 283.400 3.449 50 10 CGCARN CCN1C(=O)/C(=C\c2ccc(OC)c(F)c2)SC1=S ZINC000009218890 170367310 /nfs/dbraw/zinc/36/73/10/170367310.db2.gz DNIKXAMTKBDBGE-YRNVUSSQSA-N 0 0 297.376 3.055 50 10 CGCARN COc1cccc(CN2CCC[C@@H]2c2cc(C)on2)c1O ZINC000021720564 171320959 /nfs/dbraw/zinc/32/09/59/171320959.db2.gz NMIIWFHSSXPBPK-CQSZACIVSA-N 0 0 288.347 3.034 50 10 CGCARN CCCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S ZINC000001154382 276003719 /nfs/dbraw/zinc/00/37/19/276003719.db2.gz IELFDYWIEGLMHP-FLIBITNWSA-N 0 0 281.377 3.437 50 10 CGCARN CN1C(=O)/C(=C/c2cc3ccccc3o2)SC1=S ZINC000096935927 277005418 /nfs/dbraw/zinc/00/54/18/277005418.db2.gz KXZBYTBHEOFWMI-XFFZJAGNSA-N 0 0 275.354 3.264 50 10 CGCARN COc1ccccc1NC[C@@H](O)Cn1ccc2ccccc21 ZINC000002707546 368472309 /nfs/dbraw/zinc/47/23/09/368472309.db2.gz XTXZSQHMCHUNSQ-OAHLLOKOSA-N 0 0 296.370 3.123 50 10 CGCARN CCN1C(=O)/C(=C\c2cccc(F)c2)SC1=S ZINC000004508933 368548699 /nfs/dbraw/zinc/54/86/99/368548699.db2.gz VUFQKLYCAQGAQR-JXMROGBWSA-N 0 0 267.350 3.047 50 10 CGCARN COc1cc2c(cc1NCC(=O)N(C)C)oc1ccccc12 ZINC000058337766 369564282 /nfs/dbraw/zinc/56/42/82/369564282.db2.gz VFYGGDWOUYTAKH-UHFFFAOYSA-N 0 0 298.342 3.095 50 10 CGCARN Nc1ccc(OCc2nc3cc(Cl)ccc3[nH]2)cc1 ZINC000068752169 369747666 /nfs/dbraw/zinc/74/76/66/369747666.db2.gz QCIWLEJGITXPQE-UHFFFAOYSA-N 0 0 273.723 3.378 50 10 CGCARN O=C1NN=C(c2ccccc2)C1=CNc1ccccc1Cl ZINC000100392063 370278259 /nfs/dbraw/zinc/27/82/59/370278259.db2.gz WOGBSERFKLCHOE-BENRWUELSA-N 0 0 297.745 3.170 50 10 CGCARN CCOC(=O)c1ccc(NCc2ccccc2O)cc1 ZINC000000203152 169573214 /nfs/dbraw/zinc/57/32/14/169573214.db2.gz GCPABNQXOKQIPU-UHFFFAOYSA-N 0 0 271.316 3.181 50 10 CGCARN CC1=NN(c2ccccc2)C(=O)/C1=C\N1CCC(C)CC1 ZINC000001161952 391912016 /nfs/dbraw/zinc/91/20/16/391912016.db2.gz HMDWDKSZBQQGOC-VBKFSLOCSA-N 0 0 283.375 3.025 50 10 CGCARN O=C(/C=C/c1ccco1)NCc1ccc(N2CCCC2)cc1 ZINC000028336847 391954515 /nfs/dbraw/zinc/95/45/15/391954515.db2.gz ACYOTNOXPRWFPA-MDZDMXLPSA-N 0 0 296.370 3.209 50 10 CGCARN Cc1ccc(C2=C/C(=C\c3cccnc3)C(=O)O2)cc1 ZINC000004812365 170021175 /nfs/dbraw/zinc/02/11/75/170021175.db2.gz AKXOHSBRTOOCQD-OQLLNIDSSA-N 0 0 263.296 3.371 50 10 CGCARN CCc1ccc(/C=C2\SC(=S)N(C)C2=O)cc1 ZINC000013943583 276686452 /nfs/dbraw/zinc/68/64/52/276686452.db2.gz WPZBCCVDJCPNEH-FLIBITNWSA-N 0 0 263.387 3.080 50 10 CGCARN 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/nfs/dbraw/zinc/30/54/40/276305440.db2.gz PNXLSAKDQKGYAD-UHFFFAOYSA-N 0 0 288.328 3.315 50 10 CGCARN Cc1cc(C)n2nc(N)c(/N=N/c3ccccc3)c2n1 ZINC000100801354 278680720 /nfs/dbraw/zinc/68/07/20/278680720.db2.gz XZQIKWYPMKXWAY-ISLYRVAYSA-N 0 0 266.308 3.344 50 10 CGCARN Nc1ccc(-n2nncc2C23CC4CC(CC(C4)C2)C3)cc1 ZINC000004867565 295350146 /nfs/dbraw/zinc/35/01/46/295350146.db2.gz BVLFAVCRJHBSOA-UHFFFAOYSA-N 0 0 294.402 3.317 50 10 CGCARN O=C1N=C(N2CCCCC2)S/C1=C/c1cccc(F)c1 ZINC000096759401 185111356 /nfs/dbraw/zinc/11/13/56/185111356.db2.gz WPQGVIMTPIMOAP-JLHYYAGUSA-N 0 0 290.363 3.282 50 10 CGCARN Nc1ccc(Oc2cccc(C(F)(F)F)c2)nc1 ZINC000000153026 368303402 /nfs/dbraw/zinc/30/34/02/368303402.db2.gz IBYWYLYPBYMDDR-UHFFFAOYSA-N 0 0 254.211 3.475 50 10 CGCARN CCOC(=O)c1ccc(-n2c(C)ccc2C)cc1[N+](=O)[O-] ZINC000000487303 368378128 /nfs/dbraw/zinc/37/81/28/368378128.db2.gz LLWGWURJWJWTLS-UHFFFAOYSA-N 0 0 288.303 3.179 50 10 CGCARN Cc1ccc(O)c(C2=NN[C@H](c3ccccc3F)C2)c1 ZINC000000547884 368386460 /nfs/dbraw/zinc/38/64/60/368386460.db2.gz PFAQZKXFSUOCOD-AWEZNQCLSA-N 0 0 270.307 3.278 50 10 CGCARN CCCC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000004151780 368533777 /nfs/dbraw/zinc/53/37/77/368533777.db2.gz FDGXUXQRPXUWDS-UHFFFAOYSA-N 0 0 293.322 3.201 50 10 CGCARN CN(C)c1ccc(CNC(=O)Nc2ccc(F)cc2)cc1 ZINC000018174742 368740822 /nfs/dbraw/zinc/74/08/22/368740822.db2.gz MGBHEAOSYQAKPT-UHFFFAOYSA-N 0 0 287.338 3.213 50 10 CGCARN C[C@@H](Oc1ccccc1Cl)C(=O)Nc1ccc(N)cc1 ZINC000019736536 368763267 /nfs/dbraw/zinc/76/32/67/368763267.db2.gz MJQZLXXNBPCMCV-SNVBAGLBSA-N 0 0 290.750 3.328 50 10 CGCARN CN(Cc1ccccc1O)C(=O)Nc1ccc(F)cc1 ZINC000032927839 368953540 /nfs/dbraw/zinc/95/35/40/368953540.db2.gz PDINAXZDPIXGRH-UHFFFAOYSA-N 0 0 274.295 3.195 50 10 CGCARN O=C(C1=CC(=O)CS1)N1CCC[C@]2(CC=CCC2)C1 ZINC000102754147 541997639 /nfs/dbraw/zinc/99/76/39/541997639.db2.gz GBNZIQQUHGLIFO-OAHLLOKOSA-N 0 0 277.389 3.416 50 10 CGCARN COc1ccccc1N=Nc1ccc(NC(=O)CO)cc1C ZINC000254396240 377705866 /nfs/dbraw/zinc/70/58/66/377705866.db2.gz KOJZXPKFMLVHBQ-UHFFFAOYSA-N 0 0 299.330 3.350 50 10 CGCARN O=C1Nc2ccccc2C1=Cc1c[nH]c2ncccc12 ZINC000040310084 284928390 /nfs/dbraw/zinc/92/83/90/284928390.db2.gz DYDCDWVYRSJCRI-JYRVWZFOSA-N 0 0 261.284 3.056 50 10 biogenic CGCARN O=C1CSC(=S)N1c1ccccc1C(F)(F)F ZINC000001185300 296341630 /nfs/dbraw/zinc/34/16/30/296341630.db2.gz XAZICCORVOAXDS-UHFFFAOYSA-N 0 0 277.292 3.070 50 10 CGCARN O=[N+]([O-])c1ccc(N=NN(O)c2ccccc2)cc1 ZINC000039942772 285119649 /nfs/dbraw/zinc/11/96/49/285119649.db2.gz VHMNZLRUFSYKDI-PFONDFGASA-N 0 0 258.237 3.216 50 10 CGCARN O=C1N=C(NC2CCCC2)SC1=Cc1ccccc1F ZINC000096295727 392246369 /nfs/dbraw/zinc/24/63/69/392246369.db2.gz OXMRJKXXTJTKQM-UKTHLTGXSA-N 0 0 290.363 3.328 50 10 CGCARN COC(=O)[C@@H](Sc1nccs1)c1ccc(F)cc1 ZINC000096409774 392249943 /nfs/dbraw/zinc/24/99/43/392249943.db2.gz SAILMWAVTIZSTD-JTQLQIEISA-N 0 0 283.349 3.289 50 10 CGCARN COc1cccc(CNc2cccc(C(C)=O)c2)c1O ZINC000002165383 169778156 /nfs/dbraw/zinc/77/81/56/169778156.db2.gz HHBAVKQZAUPKDJ-UHFFFAOYSA-N 0 0 271.316 3.216 50 10 CGCARN Cc1ccc(NC2=NC(=O)C(=Cc3ccccn3)S2)cc1 ZINC000005477717 170103271 /nfs/dbraw/zinc/10/32/71/170103271.db2.gz QRPYSWZJMDMAGM-UVTDQMKNSA-N 0 0 295.367 3.472 50 10 CGCARN Nc1ccc(NC(=O)c2cc(F)c(F)cc2Cl)cc1 ZINC000023128311 171413595 /nfs/dbraw/zinc/41/35/95/171413595.db2.gz KIQWOGJGKJGDSC-UHFFFAOYSA-N 0 0 282.677 3.453 50 10 CGCARN O=C(NCc1ccc(N2CCCC2)cc1)C1CCCC1 ZINC000046686270 175398380 /nfs/dbraw/zinc/39/83/80/175398380.db2.gz ORSMGKOVXHUVRI-UHFFFAOYSA-N 0 0 272.392 3.093 50 10 CGCARN CC1=NN(c2ccc(C)cc2)C(=O)/C1=C/c1cccnc1 ZINC000004551297 276186868 /nfs/dbraw/zinc/18/68/68/276186868.db2.gz SUWHPJHOOSRVPF-MHWRWJLKSA-N 0 0 277.327 3.196 50 10 CGCARN CCc1c(C)c2cc(Cl)c([O-])c(C[NH+](C)C)c2oc1=O ZINC000019911609 276682811 /nfs/dbraw/zinc/68/28/11/276682811.db2.gz PXQIPEAKCPMBEM-UHFFFAOYSA-N 0 0 295.766 3.084 50 10 CGCARN CCN1C(=O)/C(=C/c2ccc(C)cc2)SC1=S ZINC000004812720 279246971 /nfs/dbraw/zinc/24/69/71/279246971.db2.gz MZGGFFQPFUTXDX-FLIBITNWSA-N 0 0 263.387 3.216 50 10 CGCARN Cc1[nH]nc(-c2ccc(O)c(O)c2O)c1-c1ccccc1 ZINC000107254857 619260430 /nfs/dbraw/zinc/26/04/30/619260430.db2.gz BQXDEMMDIPVQIZ-UHFFFAOYSA-N 0 0 282.299 3.169 50 10 CGCARN CCC[N@@H+](Cc1cc(-c2ncccn2)ccc1[O-])CC1CC1 ZINC000011999321 625976724 /nfs/dbraw/zinc/97/67/24/625976724.db2.gz GRRKDVDMUOHLHY-UHFFFAOYSA-N 0 0 297.402 3.471 50 10 CGCARN CN(C)c1ccc(C2N(C)c3ccccc3N2C)cc1 ZINC000000225676 282288545 /nfs/dbraw/zinc/28/85/45/282288545.db2.gz AKIIMLCQTGCWQQ-UHFFFAOYSA-N 0 0 267.376 3.337 50 10 CGCARN CN(C)c1ccc([C@@H]2NN=C(c3ccccc3O)S2)cc1 ZINC000000978871 368399316 /nfs/dbraw/zinc/39/93/16/368399316.db2.gz ZYUUIYWBOUAXRG-OAHLLOKOSA-N 0 0 299.399 3.155 50 10 CGCARN O=C1N=C(Nc2cccnc2)SC1=Cc1cccc(F)c1 ZINC000001006948 368400173 /nfs/dbraw/zinc/40/01/73/368400173.db2.gz ALBKHQUDALGCBR-MDWZMJQESA-N 0 0 299.330 3.303 50 10 CGCARN Cc1ccc(C)n1-c1ccc(-c2ccnc(N)n2)cc1 ZINC000001386275 368408749 /nfs/dbraw/zinc/40/87/49/368408749.db2.gz CNHXIPNFSLPIAK-UHFFFAOYSA-N 0 0 264.332 3.133 50 10 CGCARN O=C1N=C(NC2CCCC2)SC1=Cc1ccccc1 ZINC000069819999 369771984 /nfs/dbraw/zinc/77/19/84/369771984.db2.gz XOPOAKSZOXVEDZ-JLHYYAGUSA-N 0 0 272.373 3.189 50 10 CGCARN CSc1nnc(-c2ccco2)c(-c2ccco2)n1 ZINC000000085185 169530969 /nfs/dbraw/zinc/53/09/69/169530969.db2.gz SERAYZIPJKSYSO-UHFFFAOYSA-N 0 0 259.290 3.114 50 10 aggregator CGCARN Cc1cc(C)c2c(N=NN3CCCCCC3)n[nH]c2n1 ZINC000005687197 391924470 /nfs/dbraw/zinc/92/44/70/391924470.db2.gz FQMUXKSVXLCJGA-VHEBQXMUSA-N 0 0 272.356 3.449 50 10 CGCARN C[C@H]1CO[C@@H]2c3ccc4c(c3C(=O)C(=O)[C@@H]12)CCCC4(C)C ZINC000026893897 391951377 /nfs/dbraw/zinc/95/13/77/391951377.db2.gz IJSBKZLSTIFYIE-DGVXXNCNSA-N 0 0 298.382 3.390 50 10 biogenic CGCARN C[C@@H](Cc1ccccc1F)C(=O)NCc1ccccc1O ZINC000096415615 392251312 /nfs/dbraw/zinc/25/13/12/392251312.db2.gz DQDYQFDZQSXSGY-LBPRGKRZSA-N 0 0 287.334 3.026 50 10 CGCARN C[NH+](C)Cc1c2c(C(=O)c3ccccc3)coc2ccc1[O-] ZINC000004785896 170016872 /nfs/dbraw/zinc/01/68/72/170016872.db2.gz AYBQHIDQEUQFOJ-UHFFFAOYSA-N 0 0 295.338 3.431 50 10 CGCARN CN(C)c1ccc([C@@H]2CC(c3ccccc3)=NN2C=O)cc1 ZINC000005586398 170116220 /nfs/dbraw/zinc/11/62/20/170116220.db2.gz VVUIIFHYWOPDPT-SFHVURJKSA-N 0 0 293.370 3.060 50 10 CGCARN CC[C@@H](Oc1ccccc1C)C(=O)Nc1ccc(N)cc1 ZINC000019736373 170850036 /nfs/dbraw/zinc/85/00/36/170850036.db2.gz RTWLLMKNUQJBBZ-OAHLLOKOSA-N 0 0 284.359 3.373 50 10 CGCARN O=C1N=C(NC2CCCC2)SC1=Cc1ccccc1F ZINC000020987392 171282730 /nfs/dbraw/zinc/28/27/30/171282730.db2.gz OXMRJKXXTJTKQM-LCYFTJDESA-N 0 0 290.363 3.328 50 10 CGCARN Nc1ccc(NCCc2c[nH]c3ccccc23)cc1 ZINC000071573355 176199757 /nfs/dbraw/zinc/19/97/57/176199757.db2.gz VNNFNOWWKILTLL-UHFFFAOYSA-N 0 0 251.333 3.405 50 10 CGCARN CC[C@H](C)N1C(=O)/C(=C\c2ccco2)SC1=S ZINC000006005091 276615749 /nfs/dbraw/zinc/61/57/49/276615749.db2.gz ZMUQTEOKKAKIIA-VKHJRQFRSA-N 0 0 267.375 3.279 50 10 CGCARN COc1ccc(/C=C2/SC(=S)N(C3CC3)C2=O)cc1 ZINC000096603131 277399169 /nfs/dbraw/zinc/39/91/69/277399169.db2.gz CGOOQIMCWOAQQS-XYOKQWHBSA-N 0 0 291.397 3.059 50 10 CGCARN Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1 ZINC000000109980 279697445 /nfs/dbraw/zinc/69/74/45/279697445.db2.gz XOXBUERZFCPKDR-UHFFFAOYSA-N 0 0 295.186 3.492 50 10 CGCARN O=C(CSc1ccc(Cl)cn1)c1ccc(O)c(O)c1 ZINC000070211496 345389534 /nfs/dbraw/zinc/38/95/34/345389534.db2.gz SLVOXLVKAGVWKP-UHFFFAOYSA-N 0 0 295.747 3.121 50 10 CGCARN CN1c2ccccc2/C(=C\c2ccccc2[N+](=O)[O-])C1=O ZINC000033472297 283264474 /nfs/dbraw/zinc/26/44/74/283264474.db2.gz XMSSBZDZKWIOIE-JLHYYAGUSA-N 0 0 280.283 3.112 50 10 CGCARN Nc1ccc(NC(=O)c2ccc(Br)cc2)cc1 ZINC000000123115 283665115 /nfs/dbraw/zinc/66/51/15/283665115.db2.gz QKZVODVTOPUSDV-UHFFFAOYSA-N 0 0 291.148 3.284 50 10 CGCARN O=S(=O)(Nc1ccc(O)cc1)c1cccc2ccccc21 ZINC000000570982 368388768 /nfs/dbraw/zinc/38/87/68/368388768.db2.gz UNYQJVDUBYREST-UHFFFAOYSA-N 0 0 299.351 3.346 50 10 CGCARN CCN1C(=O)/C(=C/c2ccccc2C)SC1=S ZINC000001188940 368404730 /nfs/dbraw/zinc/40/47/30/368404730.db2.gz NKWSOHAQDPNUGG-FLIBITNWSA-N 0 0 263.387 3.216 50 10 CGCARN Cc1ccc(C)n1-c1ccc(I)cn1 ZINC000001383783 368408884 /nfs/dbraw/zinc/40/88/84/368408884.db2.gz XPDQEPPMUTUFGT-UHFFFAOYSA-N 0 0 298.127 3.094 50 10 CGCARN Cc1sc2c(c1C)C(=O)N[C@@H](c1ccc(C)cc1O)N2 ZINC000002310281 368451064 /nfs/dbraw/zinc/45/10/64/368451064.db2.gz MOSMWOVZLDTWJS-CYBMUJFWSA-N 0 0 288.372 3.233 50 10 CGCARN O=C1NC(=S)S/C1=C\c1ccc2ccccc2c1 ZINC000001639601 368426530 /nfs/dbraw/zinc/42/65/30/368426530.db2.gz ATGWUPYXIYFRKP-WQLSENKSSA-N 0 0 271.366 3.329 50 10 CGCARN O=C(NCc1ccc(N2CCCCC2)cc1)c1ccco1 ZINC000013672900 368661270 /nfs/dbraw/zinc/66/12/70/368661270.db2.gz RKNSHJMFCWYXRC-UHFFFAOYSA-N 0 0 284.359 3.200 50 10 CGCARN Nc1ccc(Nc2ccc(C(F)(F)F)cn2)cc1 ZINC000019488567 368754461 /nfs/dbraw/zinc/75/44/61/368754461.db2.gz NEVVRQKTVWEESL-UHFFFAOYSA-N 0 0 253.227 3.426 50 10 CGCARN COc1cc(NCc2ccccc2O)cc(OC)c1OC ZINC000019905341 368778891 /nfs/dbraw/zinc/77/88/91/368778891.db2.gz QZHULOLQGMPNLG-UHFFFAOYSA-N 0 0 289.331 3.030 50 10 CGCARN CCOc1cccc(CNc2ccc(OC)cc2)c1O ZINC000019964765 368791915 /nfs/dbraw/zinc/79/19/15/368791915.db2.gz DESXHAFRHYUMCT-UHFFFAOYSA-N 0 0 273.332 3.412 50 10 CGCARN COC(=O)c1cc(N)c(/C=C\c2cccs2)s1 ZINC000033317434 368961746 /nfs/dbraw/zinc/96/17/46/368961746.db2.gz YYYIQNASABNYCX-PLNGDYQASA-N 0 0 265.359 3.349 50 10 CGCARN O=[N+]([O-])c1ccc([O-])c(C[NH2+][C@H]2CCCc3occc32)c1 ZINC000089773135 370046710 /nfs/dbraw/zinc/04/67/10/370046710.db2.gz RLCLCLRQPYKQNC-ZDUSSCGKSA-N 0 0 288.303 3.061 50 10 CGCARN CCCCOc1ccc(/N=N\c2ccc(N)nc2N)cn1 ZINC000100365951 370277036 /nfs/dbraw/zinc/27/70/36/370277036.db2.gz WAWDOEHEAULMGC-VXPUYCOJSA-N 0 0 286.339 3.235 50 10 CGCARN CCN1C(=O)C(=CN[C@@H]2CCC[C@H](C)[C@H]2C)SC1=S ZINC000245241460 189916142 /nfs/dbraw/zinc/91/61/42/189916142.db2.gz FAFFKIDFHMLNIM-WOFCGZDCSA-N 0 0 298.477 3.122 50 10 CGCARN CC1=Nc2ccccc2N2C(=O)C(c3ccccc3)=S=C12 ZINC000334157678 374652454 /nfs/dbraw/zinc/65/24/54/374652454.db2.gz FQVLGVNTXLIOPV-UHFFFAOYSA-N 0 0 292.363 3.223 50 10 CGCARN O=C1N=C(N2CCCCC2)S/C1=C/c1ccsc1 ZINC000096759402 296354530 /nfs/dbraw/zinc/35/45/30/296354530.db2.gz MEKKERBQUIWPRT-DHZHZOJOSA-N 0 0 278.402 3.204 50 10 CGCARN CC1=NN(c2ccccc2)C(=O)C1=CNC1CCCCC1 ZINC000100663139 397643551 /nfs/dbraw/zinc/64/35/51/397643551.db2.gz PVGFWWVMEOVCOQ-VBKFSLOCSA-N 0 0 283.375 3.215 50 10 CGCARN Cc1nc(Nc2ccc(N)cc2)cc(N2CCCCC2)n1 ZINC000206580944 397666027 /nfs/dbraw/zinc/66/60/27/397666027.db2.gz PNODWNYRWZZYOC-UHFFFAOYSA-N 0 0 283.379 3.101 50 10 CGCARN Cc1cc(Nc2ccc(N)cc2)nc(N2CCCCC2)n1 ZINC000206579440 397666038 /nfs/dbraw/zinc/66/60/38/397666038.db2.gz GPNAPCROVQHIKF-UHFFFAOYSA-N 0 0 283.379 3.101 50 10 CGCARN COc1cccc(CNc2ccc(F)cc2C)c1O ZINC000019961181 170943921 /nfs/dbraw/zinc/94/39/21/170943921.db2.gz FVAZRTWBIUWFOH-UHFFFAOYSA-N 0 0 261.296 3.460 50 10 CGCARN O=C1OC(c2cccs2)=C/C1=C\c1ccc([N+](=O)[O-])o1 ZINC000022478605 171388798 /nfs/dbraw/zinc/38/87/98/171388798.db2.gz AHEPNWKXJOABLD-SOFGYWHQSA-N 0 0 289.268 3.231 50 10 CGCARN CCCCN(Cc1ccncc1)C(=O)Cc1ccc(N)cc1 ZINC000952966147 614961035 /nfs/dbraw/zinc/96/10/35/614961035.db2.gz UJSVYFRIGBYECP-UHFFFAOYSA-N 0 0 297.402 3.035 50 10 CGCARN CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(N)cc1 ZINC000103378985 637969455 /nfs/dbraw/zinc/96/94/55/637969455.db2.gz NRKNTKKJXRDCRN-LFIBNONCSA-N 0 0 277.327 3.075 50 10 CGCARN Cc1ccc(/C=C2/SC(N3CCC(C)CC3)=NC2=O)o1 ZINC000000039165 368275619 /nfs/dbraw/zinc/27/56/19/368275619.db2.gz YLJGBPSOAPPARL-UKTHLTGXSA-N 0 0 290.388 3.290 50 10 CGCARN O=C1N=C(N2CCCC2)S/C1=C/c1cccc(Cl)c1 ZINC000000067600 368282275 /nfs/dbraw/zinc/28/22/75/368282275.db2.gz ZYEMLTQKVCSTPT-FMIVXFBMSA-N 0 0 292.791 3.406 50 10 CGCARN CCN1C(=O)/C(=C/c2cccc(F)c2)SC1=S ZINC000001188605 368405141 /nfs/dbraw/zinc/40/51/41/368405141.db2.gz VUFQKLYCAQGAQR-YFHOEESVSA-N 0 0 267.350 3.047 50 10 CGCARN C[C@]12CC[C@@H]3c4cc(O)c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O ZINC000003815419 368519030 /nfs/dbraw/zinc/51/90/30/368519030.db2.gz DILDHNKDVHLEQB-XSSYPUMDSA-N 0 0 288.387 3.315 50 10 endogenous,in-man CGCARN CCC(O)(CC)C(=O)N=NC1c2ccccc2N(C)C1=O ZINC000004553228 368550970 /nfs/dbraw/zinc/55/09/70/368550970.db2.gz OUUKJLIYXOSGGX-WUKNDPDISA-N 0 0 289.335 3.045 50 10 CGCARN COC(=O)CNc1cc2oc3ccccc3c2cc1OC ZINC000011619475 368592611 /nfs/dbraw/zinc/59/26/11/368592611.db2.gz MSAVFBJIOJCDKS-UHFFFAOYSA-N 0 0 285.299 3.180 50 10 CGCARN Cc1cccc(/C=C2\SC(N3CCCCC3)=NC2=O)c1 ZINC000013547517 368655829 /nfs/dbraw/zinc/65/58/29/368655829.db2.gz YBCILUGTMTUYMN-KAMYIIQDSA-N 0 0 286.400 3.451 50 10 CGCARN COc1cc(NCc2cccc(OC)c2O)cc(OC)c1 ZINC000019909559 368779868 /nfs/dbraw/zinc/77/98/68/368779868.db2.gz PMTAOWLSIFWTTO-UHFFFAOYSA-N 0 0 289.331 3.030 50 10 CGCARN CC(=O)C[C@@H](c1ccccc1)C1C(=O)c2ccccc2C1=O ZINC000100103014 370271169 /nfs/dbraw/zinc/27/11/69/370271169.db2.gz KJULKZCUOFDKHU-INIZCTEOSA-N 0 0 292.334 3.445 50 10 CGCARN O=C1NN=C(c2ccccc2)C1=CNc1cccc(Cl)c1 ZINC000100404387 370278358 /nfs/dbraw/zinc/27/83/58/370278358.db2.gz IPVVSZHJXBXIQR-GXDHUFHOSA-N 0 0 297.745 3.170 50 10 CGCARN Cc1cc(/C=C2\c3ccccc3N(C)C2=O)c(C)n1C ZINC000000586191 291631146 /nfs/dbraw/zinc/63/11/46/291631146.db2.gz VLVYWHJEJQVQJE-XNTDXEJSSA-N 0 0 266.344 3.159 50 10 CGCARN CCOC(=O)c1cccc(-n2c(C)cc(C=O)c2C)c1 ZINC000000453453 169644282 /nfs/dbraw/zinc/64/42/82/169644282.db2.gz BIIKXXGHWXUQPQ-UHFFFAOYSA-N 0 0 271.316 3.083 50 10 CGCARN O=C1N=C(N2CCCCC2)S/C1=C\c1cccs1 ZINC000000040977 296354749 /nfs/dbraw/zinc/35/47/49/296354749.db2.gz GSZMJCGZXNPMRE-LUAWRHEFSA-N 0 0 278.402 3.204 50 10 CGCARN CCOc1ccc(C(=O)C(=O)c2ccccc2)cc1 ZINC000002275778 169784300 /nfs/dbraw/zinc/78/43/00/169784300.db2.gz GSZHQYQTORJKMQ-UHFFFAOYSA-N 0 0 254.285 3.151 50 10 CGCARN CCN1C(=O)/C(=C/C=C\c2ccccc2)SC1=S ZINC000005455794 170100897 /nfs/dbraw/zinc/10/08/97/170100897.db2.gz OIBPOJOAGDQPLK-IXMUGINYSA-N 0 0 275.398 3.464 50 10 CGCARN CCCN1C(=O)c2ccccc2N[C@H]1c1ccc(O)c(O)c1 ZINC000007886392 170306100 /nfs/dbraw/zinc/30/61/00/170306100.db2.gz KWSFCRPUMKHJEP-MRXNPFEDSA-N 0 0 298.342 3.074 50 10 CGCARN COc1cccc(CN2CCC[C@H]2c2cc(C)on2)c1O ZINC000021720566 171320361 /nfs/dbraw/zinc/32/03/61/171320361.db2.gz NMIIWFHSSXPBPK-AWEZNQCLSA-N 0 0 288.347 3.034 50 10 CGCARN COc1ccc(O)c([C@@H]2NN=C(c3ccccc3)S2)c1 ZINC000000366908 534203524 /nfs/dbraw/zinc/20/35/24/534203524.db2.gz UZGGPKOPRNHZCP-OAHLLOKOSA-N 0 0 286.356 3.098 50 10 CGCARN Cc1nccn1/C=C1/C(=O)N(c2ccc(C)c(C)c2)N=C1C ZINC000033735018 282200936 /nfs/dbraw/zinc/20/09/36/282200936.db2.gz YWXQFUVBRKSHPG-MHWRWJLKSA-N 0 0 294.358 3.072 50 10 CGCARN c1ccc(COc2ccc(N3CCCC3)cc2)nc1 ZINC000120277954 370754648 /nfs/dbraw/zinc/75/46/48/370754648.db2.gz YPLPAMUWWOLOPG-UHFFFAOYSA-N 0 0 254.333 3.261 50 10 CGCARN Cc1sc2c(c1C)C(=O)N[C@H](c1cc(C)ccc1O)N2 ZINC000000174038 368309299 /nfs/dbraw/zinc/30/92/99/368309299.db2.gz UGKBRNJIMWCHQW-ZDUSSCGKSA-N 0 0 288.372 3.233 50 10 CGCARN COc1ccccc1NC[C@H](O)Cn1ccc2ccccc21 ZINC000002707544 368473119 /nfs/dbraw/zinc/47/31/19/368473119.db2.gz XTXZSQHMCHUNSQ-HNNXBMFYSA-N 0 0 296.370 3.123 50 10 CGCARN O=C1NC(=O)C(=Cc2ccc(N3CCCCC3)cc2)S1 ZINC000007154883 368570152 /nfs/dbraw/zinc/57/01/52/368570152.db2.gz ULWUPSDNYWNMEL-JLHYYAGUSA-N 0 0 288.372 3.001 50 10 CGCARN CCCCN1C(=O)/C(=C\c2cccnc2)SC1=S ZINC000012558091 368619602 /nfs/dbraw/zinc/61/96/02/368619602.db2.gz USUIKRGMGVJLCT-DHZHZOJOSA-N 0 0 278.402 3.083 50 10 CGCARN C[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(N)cc1 ZINC000019736445 368762700 /nfs/dbraw/zinc/76/27/00/368762700.db2.gz NUWRRHVCAWKLTE-JTQLQIEISA-N 0 0 290.750 3.328 50 10 CGCARN C[C@@H](c1ccccc1O)N(C)C(=O)NCc1ccccc1 ZINC000032779509 368945532 /nfs/dbraw/zinc/94/55/32/368945532.db2.gz BSJHFNFOSPYHBY-ZDUSSCGKSA-N 0 0 284.359 3.295 50 10 CGCARN c1ccn(-c2ccc(-c3n[nH]c(C4CC4)n3)cc2)c1 ZINC000065527072 369682658 /nfs/dbraw/zinc/68/26/58/369682658.db2.gz BFOAGKSCGOVCBN-UHFFFAOYSA-N 0 0 250.305 3.140 50 10 CGCARN O=C1CCC[C@@H]1c1nc2cc(Cl)cc(Cl)c2oc1=O ZINC000071772714 284794156 /nfs/dbraw/zinc/79/41/56/284794156.db2.gz XUKUKVDYWFZUMO-ZETCQYMHSA-N 0 0 298.125 3.331 50 10 CGCARN O=C1N[C@H](c2ccc(N3CCCC3)cc2)Nc2ccccc21 ZINC000004661032 296395464 /nfs/dbraw/zinc/39/54/64/296395464.db2.gz SJASTMMDHWLDBC-QGZVFWFLSA-N 0 0 293.370 3.141 50 10 CGCARN COC[C@@H](NCc1ccc2c(c1)CCO2)c1ccc(C)o1 ZINC000080237332 177629182 /nfs/dbraw/zinc/62/91/82/177629182.db2.gz KCXZTYRYWKINBA-OAHLLOKOSA-N 0 0 287.359 3.000 50 10 CGCARN CN(C)c1ccc([C@H]2NN=C(c3ccccc3O)S2)cc1 ZINC000000978870 169683942 /nfs/dbraw/zinc/68/39/42/169683942.db2.gz ZYUUIYWBOUAXRG-HNNXBMFYSA-N 0 0 299.399 3.155 50 10 CGCARN C[C@H](Cc1ccccc1F)C(=O)NCc1ccccc1O ZINC000096415616 392251356 /nfs/dbraw/zinc/25/13/56/392251356.db2.gz DQDYQFDZQSXSGY-GFCCVEGCSA-N 0 0 287.334 3.026 50 10 CGCARN CCN1C(=O)/C(=C\c2sccc2C)SC1=S ZINC000005591688 170116869 /nfs/dbraw/zinc/11/68/69/170116869.db2.gz FQDRZTVADXQBFJ-RMKNXTFCSA-N 0 0 269.416 3.278 50 10 CGCARN CN(C)c1ccc(CNC(=O)CSC2CCCC2)cc1 ZINC000008207445 170324547 /nfs/dbraw/zinc/32/45/47/170324547.db2.gz HNGUQVKTRVMBTI-UHFFFAOYSA-N 0 0 292.448 3.045 50 10 CGCARN Cc1cccc(C)c1O[C@H](C)C(=O)Nc1ccc(N)cc1 ZINC000019736691 170850355 /nfs/dbraw/zinc/85/03/55/170850355.db2.gz UWAATYLLBVQZCO-CYBMUJFWSA-N 0 0 284.359 3.292 50 10 CGCARN CCOc1cccc(CNc2cccc(OC)c2)c1O ZINC000019964066 170945665 /nfs/dbraw/zinc/94/56/65/170945665.db2.gz BRTLWAKULHESNA-UHFFFAOYSA-N 0 0 273.332 3.412 50 10 CGCARN CC(C)(C)OC(=O)N1CCC(Nc2ccccc2N)CC1 ZINC000040448886 174265479 /nfs/dbraw/zinc/26/54/79/174265479.db2.gz QAMKZPZMTWAMLU-UHFFFAOYSA-N 0 0 291.395 3.080 50 10 CGCARN CN(C)c1ccc(/C=C2\c3ccccc3N(C)C2=O)cc1 ZINC000026823362 276881548 /nfs/dbraw/zinc/88/15/48/276881548.db2.gz TUNFCKFZFPSXAU-FOWTUZBSSA-N 0 0 278.355 3.270 50 10 CGCARN COC(=O)c1sc2nc3c(C)ccc(C)c3cc2c1N ZINC000000421546 277456929 /nfs/dbraw/zinc/45/69/29/277456929.db2.gz QDPIUQUMLZOGQD-UHFFFAOYSA-N 0 0 286.356 3.435 50 10 CGCARN C[C@]12CC[C@@H]3c4ccc(O)c(O)c4CC[C@H]3[C@@H]1CC[C@@H]2O ZINC000003814410 574411983 /nfs/dbraw/zinc/41/19/83/574411983.db2.gz QOZFCKXEVSGWGS-ZHIYBZGJSA-N 0 0 288.387 3.315 50 10 endogenous,world CGCARN Nc1ccc(OCCCCOc2ccc(N)cc2)cc1 ZINC000002575237 169812044 /nfs/dbraw/zinc/81/20/44/169812044.db2.gz LAFZPVANKKJENB-UHFFFAOYSA-N 0 0 272.348 3.089 50 10 CGCARN CC[C@@H](Nc1cnn(CC(F)F)c1)c1ccccc1O ZINC000157389466 188314736 /nfs/dbraw/zinc/31/47/36/188314736.db2.gz JTWPMOBDHUECJC-GFCCVEGCSA-N 0 0 281.306 3.417 50 10 CGCARN Cc1cc(O)c(Cl)cc1NS(=O)(=O)c1ccccc1 ZINC000000065389 368282155 /nfs/dbraw/zinc/28/21/55/368282155.db2.gz BHPDSJJZJIOYRL-UHFFFAOYSA-N 0 0 297.763 3.155 50 10 CGCARN CN(C)c1ccc([C@H]2CC(=O)c3ccccc3N2)cc1 ZINC000000173007 368309453 /nfs/dbraw/zinc/30/94/53/368309453.db2.gz MEQPDRFANGIVLX-MRXNPFEDSA-N 0 0 266.344 3.492 50 10 CGCARN Cc1nc2sc(C(=O)OC(C)C)c(N)c2c(C)c1C ZINC000000462486 368372071 /nfs/dbraw/zinc/37/20/71/368372071.db2.gz ZLTQVZYVPSPXQX-UHFFFAOYSA-N 0 0 278.377 3.369 50 10 CGCARN Cc1ccc([C@@]2(C)NN=C(c3ccccc3O)S2)o1 ZINC000000341742 368344250 /nfs/dbraw/zinc/34/42/50/368344250.db2.gz TUKPOHPPMVSNTQ-AWEZNQCLSA-N 0 0 274.345 3.165 50 10 CGCARN CN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S ZINC000002022844 368444807 /nfs/dbraw/zinc/44/48/07/368444807.db2.gz LBRYJAAWKRWXCV-TWGQIWQCSA-N 0 0 269.778 3.171 50 10 CGCARN O=C1/C(=C/c2ccco2)SC(=S)N1c1cccnc1 ZINC000001808462 368438865 /nfs/dbraw/zinc/43/88/65/368438865.db2.gz FMAMMNRLZOOXEN-XFFZJAGNSA-N 0 0 288.353 3.080 50 10 CGCARN CCCCC1(C)OC(=O)C(=Cc2ccc(F)cc2)C(=O)O1 ZINC000002970146 368486780 /nfs/dbraw/zinc/48/67/80/368486780.db2.gz XKZZMVMLUBNQNU-UHFFFAOYSA-N 0 0 292.306 3.216 50 10 CGCARN CC(=O)Nc1ccc2c(c1Cl)C(=O)c1ccccc1C2=O ZINC000004321085 368543920 /nfs/dbraw/zinc/54/39/20/368543920.db2.gz TYVQOKYICZEZRI-UHFFFAOYSA-N 0 0 299.713 3.074 50 10 CGCARN CCCOc1ccc(/C=C2\SC(=S)N(C)C2=O)cc1 ZINC000016115900 368707851 /nfs/dbraw/zinc/70/78/51/368707851.db2.gz HVQIPNYLPHCGCJ-XFXZXTDPSA-N 0 0 293.413 3.306 50 10 CGCARN CCOc1cccc(CNc2ccccc2OC)c1O ZINC000019901890 368777843 /nfs/dbraw/zinc/77/78/43/368777843.db2.gz ZJMSIXAUUPAPSY-UHFFFAOYSA-N 0 0 273.332 3.412 50 10 CGCARN CCN(C)c1ccc(C=C2SC(=S)NC2=O)cc1 ZINC000033291229 368961119 /nfs/dbraw/zinc/96/11/19/368961119.db2.gz WEQLUFZDSLWTAO-FLIBITNWSA-N 0 0 278.402 3.472 50 10 CGCARN COc1ccc(C2=C/C(=C\c3ccco3)C(=O)O2)cc1 ZINC000033294201 368961338 /nfs/dbraw/zinc/96/13/38/368961338.db2.gz GRAZASYNHPVKMP-FMIVXFBMSA-N 0 0 268.268 3.270 50 10 CGCARN Cc1ccc(O)c(CN(C)Cc2nc3ccccc3n2C)c1 ZINC000065421393 369674998 /nfs/dbraw/zinc/67/49/98/369674998.db2.gz BOSPBCQDKJXMAX-UHFFFAOYSA-N 0 0 295.386 3.219 50 10 CGCARN CCc1ccc(C(=O)NCCCSc2nccs2)o1 ZINC000074135859 369872401 /nfs/dbraw/zinc/87/24/01/369872401.db2.gz MQWXCKAQNDBUEX-UHFFFAOYSA-N 0 0 296.417 3.211 50 10 CGCARN Cc1nn(C)c2nc(N[C@@H](C)c3ccccc3O)sc12 ZINC000096180069 370207292 /nfs/dbraw/zinc/20/72/92/370207292.db2.gz UMSHYWIAYLQBSB-QMMMGPOBSA-N 0 0 288.376 3.217 50 10 CGCARN O=C1c2ccccc2C(=O)c2c(Br)cccc21 ZINC000003896785 285022873 /nfs/dbraw/zinc/02/28/73/285022873.db2.gz CXTPIHZYOGDSLV-UHFFFAOYSA-N 0 0 287.112 3.225 50 10 CGCARN Cc1ccc(C)n1-c1ccc(Br)cn1 ZINC000008764194 397603666 /nfs/dbraw/zinc/60/36/66/397603666.db2.gz QWMFKVNJIYNWII-UHFFFAOYSA-N 0 0 251.127 3.252 50 10 CGCARN COc1ccc(C2=C/C(=C/c3ccncc3)C(=O)O2)cc1 ZINC000004797630 170018171 /nfs/dbraw/zinc/01/81/71/170018171.db2.gz NVAIVXXZERXJAN-UVTDQMKNSA-N 0 0 279.295 3.072 50 10 CGCARN O=C1N=C(NNc2ccccc2)SC1=Cc1ccccc1 ZINC000005649875 170124066 /nfs/dbraw/zinc/12/40/66/170124066.db2.gz NFTWZPUXXWJGPH-KAMYIIQDSA-N 0 0 295.367 3.274 50 10 aggregator CGCARN Cc1cccc(CCC(=O)NCc2ccc(N(C)C)cc2)c1 ZINC000009368858 170374642 /nfs/dbraw/zinc/37/46/42/170374642.db2.gz IZMGANVQIADJNT-UHFFFAOYSA-N 0 0 296.414 3.310 50 10 CGCARN CN(Cc1ccccc1O)C(=O)c1nccc2ccccc21 ZINC000058425839 175624736 /nfs/dbraw/zinc/62/47/36/175624736.db2.gz NOQGGNVKAOGXRT-UHFFFAOYSA-N 0 0 292.338 3.213 50 10 CGCARN CC(C)N1C(=O)/C(=C/c2ccc(O)cc2)SC1=S ZINC000001188345 275938627 /nfs/dbraw/zinc/93/86/27/275938627.db2.gz WGIKVQFNLLAWRH-XFFZJAGNSA-N 0 0 279.386 3.002 50 10 CGCARN CCN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S ZINC000012625265 276145542 /nfs/dbraw/zinc/14/55/42/276145542.db2.gz OIBPOJOAGDQPLK-LWGDNYCUSA-N 0 0 275.398 3.464 50 10 CGCARN CC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccccc1O ZINC000004248193 277021254 /nfs/dbraw/zinc/02/12/54/277021254.db2.gz RXUHDOBIGGDHQL-CYBMUJFWSA-N 0 0 286.356 3.151 50 10 CGCARN COc1ccc(/C=C2\SC(=S)N(C3CC3)C2=O)cc1 ZINC000013020412 277399222 /nfs/dbraw/zinc/39/92/22/277399222.db2.gz CGOOQIMCWOAQQS-WQLSENKSSA-N 0 0 291.397 3.059 50 10 CGCARN Cc1cc(C=O)c(C)n1-c1ccc([N+](=O)[O-])cc1C ZINC000000453612 278684512 /nfs/dbraw/zinc/68/45/12/278684512.db2.gz UMTATKIROXQPFT-UHFFFAOYSA-N 0 0 258.277 3.123 50 10 CGCARN CCSc1nnc2c(n1)OC(C)=Nc1ccccc1-2 ZINC000004502644 280065627 /nfs/dbraw/zinc/06/56/27/280065627.db2.gz HFFPTKUHUMAYAZ-UHFFFAOYSA-N 0 0 272.333 3.093 50 10 CGCARN Cc1cc(N2CC2)c2c3c1noc3-c1ccccc1C2=O ZINC000002288025 326796748 /nfs/dbraw/zinc/79/67/48/326796748.db2.gz OJEWATLFLUHWOV-UHFFFAOYSA-N 0 0 276.295 3.168 50 10 CGCARN Cc1cnc(CSc2ncc(-c3ccccc3)n2C)cn1 ZINC000084258546 570337018 /nfs/dbraw/zinc/33/70/18/570337018.db2.gz RAUMFPPQMIFQSI-UHFFFAOYSA-N 0 0 296.399 3.478 50 10 CGCARN CN1CC(c2ccccc2)=Cc2c3nonc3ccc21 ZINC000000236398 368321556 /nfs/dbraw/zinc/32/15/56/368321556.db2.gz XFSJYFVXHCWBEQ-UHFFFAOYSA-N 0 0 263.300 3.213 50 10 CGCARN Cc1cc(NS(=O)(=O)c2ccccc2)cc(Cl)c1O ZINC000000065375 368281614 /nfs/dbraw/zinc/28/16/14/368281614.db2.gz AZOZNEYSBSEPFH-UHFFFAOYSA-N 0 0 297.763 3.155 50 10 CGCARN Cc1sc2c(c1C)C(=O)N[C@@H](c1cccc(C)c1O)N2 ZINC000000174022 368309719 /nfs/dbraw/zinc/30/97/19/368309719.db2.gz XSEDRCKPVNMFOM-CYBMUJFWSA-N 0 0 288.372 3.233 50 10 CGCARN CCc1cc(=O)oc2c1ccc([O-])c2C[NH+]1CCCCC1 ZINC000000489040 368379020 /nfs/dbraw/zinc/37/90/20/368379020.db2.gz XGIFIDQTIRRDOP-UHFFFAOYSA-N 0 0 287.359 3.047 50 10 biogenic CGCARN CN(C)c1ccc(C=C2SC(=S)NC2=O)cc1 ZINC000002536884 368462292 /nfs/dbraw/zinc/46/22/92/368462292.db2.gz JJRVRELEASDUMY-JXMROGBWSA-N 0 0 264.375 3.082 50 10 CGCARN Cc1cc(C=O)c(C)n1-c1ccc(F)c(F)c1F ZINC000012540163 368618879 /nfs/dbraw/zinc/61/88/79/368618879.db2.gz ZKNITCGSHSEZJE-UHFFFAOYSA-N 0 0 253.223 3.324 50 10 CGCARN COc1cccc(CNc2ccccc2OC)c1O ZINC000019901896 368777323 /nfs/dbraw/zinc/77/73/23/368777323.db2.gz UWSCMCLQLNPWKF-UHFFFAOYSA-N 0 0 259.305 3.022 50 10 CGCARN COc1ccc(NCc2ccccc2O)cc1OC ZINC000019908560 368779977 /nfs/dbraw/zinc/77/99/77/368779977.db2.gz IMZFOPXVXHAJLD-UHFFFAOYSA-N 0 0 259.305 3.022 50 10 CGCARN CNC(=S)Nc1cc(C)ccc1C(=O)c1ccccc1 ZINC000225635113 376319851 /nfs/dbraw/zinc/31/98/51/376319851.db2.gz OSKFKIITROFBTQ-UHFFFAOYSA-N 0 0 284.384 3.142 50 10 CGCARN O=C1OC(c2ccccc2)=C/C1=C\c1ccc(O)cc1 ZINC000004949384 284944600 /nfs/dbraw/zinc/94/46/00/284944600.db2.gz WJCSTVGPRAYJPP-GXDHUFHOSA-N 0 0 264.280 3.374 50 10 CGCARN O=c1oc2ccccc2c2oc3cc(O)c(O)cc3c21 ZINC000004827176 285229032 /nfs/dbraw/zinc/22/90/32/285229032.db2.gz RPTGHFLVJUHWET-UHFFFAOYSA-N 0 0 268.224 3.104 50 10 CGCARN Oc1ccc(Cl)cc1[C@H]1CC(c2ccco2)=NN1 ZINC000170624003 296591276 /nfs/dbraw/zinc/59/12/76/296591276.db2.gz DGEBIFXTKLZRPE-SNVBAGLBSA-N 0 0 262.696 3.077 50 10 CGCARN Nc1sccc1C(=O)Nc1ccc(Cl)cc1 ZINC000006251423 170185900 /nfs/dbraw/zinc/18/59/00/170185900.db2.gz WQKHKRDUYCRHIR-UHFFFAOYSA-N 0 0 252.726 3.236 50 10 CGCARN Nc1ncc(Br)cc1OCc1ccccc1 ZINC000040448292 174265343 /nfs/dbraw/zinc/26/53/43/174265343.db2.gz ZFNMAJBVWOHSSF-UHFFFAOYSA-N 0 0 279.137 3.005 50 10 CGCARN CCC(C)(C)C(=O)NCCCSc1nccs1 ZINC000071907639 176296289 /nfs/dbraw/zinc/29/62/89/176296289.db2.gz GAYNGBGBZHGLCX-UHFFFAOYSA-N 0 0 272.439 3.178 50 10 CGCARN CCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S ZINC000001188528 276145409 /nfs/dbraw/zinc/14/54/09/276145409.db2.gz OIBPOJOAGDQPLK-QJUYYABZSA-N 0 0 275.398 3.464 50 10 CGCARN CCCN1C(=O)/C(=C\c2ccc(O)cc2)SC1=S ZINC000005430810 278800749 /nfs/dbraw/zinc/80/07/49/278800749.db2.gz ZEDRUKGJUDJBJZ-DHZHZOJOSA-N 0 0 279.386 3.003 50 10 CGCARN CN(C)c1ccc(CNc2ccc3cn[nH]c3c2)cc1 ZINC000023283220 927026832 /nfs/dbraw/zinc/02/68/32/927026832.db2.gz WONCLJALWLEDFG-UHFFFAOYSA-N 0 0 266.348 3.241 50 10 CGCARN CC1(C)C[C@@H]([NH2+]Cc2cc(Cl)cc(Cl)c2[O-])CO1 ZINC000396568475 346581965 /nfs/dbraw/zinc/58/19/65/346581965.db2.gz CZMCRQNZFGBWMZ-SNVBAGLBSA-N 0 0 290.190 3.356 50 10 CGCARN Cc1ccc(NCc2cc(Br)ccc2O)nc1 ZINC000000031566 368273070 /nfs/dbraw/zinc/27/30/70/368273070.db2.gz HAWKCEGJJOBGMS-UHFFFAOYSA-N 0 0 293.164 3.470 50 10 CGCARN CCC(=O)N[C@H](c1ccco1)c1ccc2cccnc2c1O ZINC000000102581 368290658 /nfs/dbraw/zinc/29/06/58/368290658.db2.gz JKBKQNZXRKNDJJ-INIZCTEOSA-N 0 0 296.326 3.149 50 10 CGCARN Cc1cc(=O)oc2c1ccc([O-])c2C[N@H+]1CCCC[C@@H]1C ZINC000000140931 368301406 /nfs/dbraw/zinc/30/14/06/368301406.db2.gz SHCNCWNJFICBJU-LBPRGKRZSA-N 0 0 287.359 3.181 50 10 biogenic CGCARN COc1ccc(CNc2ccc3c(c2)ncn3C)c(OC)c1 ZINC000000423351 368362899 /nfs/dbraw/zinc/36/28/99/368362899.db2.gz FKXYZYIUEODLMK-UHFFFAOYSA-N 0 0 297.358 3.203 50 10 CGCARN Oc1ccc(Cl)cc1[C@@H]1CC(c2ccccc2)=NN1 ZINC000000568232 368387213 /nfs/dbraw/zinc/38/72/13/368387213.db2.gz FHFUPWMGUCNDKN-AWEZNQCLSA-N 0 0 272.735 3.484 50 10 CGCARN O=C1NC(=S)C(=Cc2c[nH]c3ccccc23)S1 ZINC000001244604 368404331 /nfs/dbraw/zinc/40/43/31/368404331.db2.gz GFTLOWMWDPYUTF-YHYXMXQVSA-N 0 0 260.343 3.293 50 10 CGCARN CCOC(=O)c1sc2nc3c(cc2c1N)CCCCC3 ZINC000002863402 368483113 /nfs/dbraw/zinc/48/31/13/368483113.db2.gz QYUWQQWFUGSTTR-UHFFFAOYSA-N 0 0 290.388 3.324 50 10 CGCARN CC(C=C1SC(=S)NC1=O)=Cc1ccccc1 ZINC000004953880 368559384 /nfs/dbraw/zinc/55/93/84/368559384.db2.gz YUDRVKDFMJRZMZ-BIZFVBGRSA-N 0 0 261.371 3.122 50 10 CGCARN O=C1NN=C(c2ccccc2)C1=CNc1ccc(Cl)cc1 ZINC000100401396 370278104 /nfs/dbraw/zinc/27/81/04/370278104.db2.gz HVTQTXQGEAERHD-UVTDQMKNSA-N 0 0 297.745 3.170 50 10 CGCARN Nc1nc(N)c(N=Nc2ccc(Cl)cc2)c(Cl)n1 ZINC000252633124 377645127 /nfs/dbraw/zinc/64/51/27/377645127.db2.gz VZVFZTIOWNQOBV-UHFFFAOYSA-N 0 0 283.122 3.363 50 10 CGCARN Cc1c[nH]cc1C(=O)NCc1ccc(N2CCCCC2)cc1 ZINC000408526065 380016534 /nfs/dbraw/zinc/01/65/34/380016534.db2.gz QBAUNODMASSMQA-UHFFFAOYSA-N 0 0 297.402 3.243 50 10 CGCARN O=C1CSC(=S)N1c1cc(Cl)cc(Cl)c1 ZINC000020428788 296341775 /nfs/dbraw/zinc/34/17/75/296341775.db2.gz FFNJJWDEKZZMLE-UHFFFAOYSA-N 0 0 278.185 3.358 50 10 CGCARN O=C1N=C(N2CCCCC2)S/C1=C\c1ccccc1 ZINC000000276452 296354752 /nfs/dbraw/zinc/35/47/52/296354752.db2.gz MMGHNCMUHOPXJY-QBFSEMIESA-N 0 0 272.373 3.143 50 10 CGCARN CCO[C@@H](C)c1nc(-c2ccc(O)c(O)c2)cs1 ZINC000096433573 256754751 /nfs/dbraw/zinc/75/47/51/256754751.db2.gz QMXHYEGCIWQQLV-QMMMGPOBSA-N 0 0 265.334 3.319 50 10 CGCARN CC(=O)N1N=C(c2cccc(C)c2)C[C@H]1c1ccccc1O ZINC000095115927 184944296 /nfs/dbraw/zinc/94/42/96/184944296.db2.gz ACLFIRJBBOUDON-KRWDZBQOSA-N 0 0 294.354 3.398 50 10 CGCARN CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccccc1 ZINC000100844447 392268779 /nfs/dbraw/zinc/26/87/79/392268779.db2.gz ZWJMMDQHGRHUCZ-VBKFSLOCSA-N 0 0 262.312 3.493 50 10 CGCARN CC[NH+](CC)Cc1cc(Cl)c2cccnc2c1[O-] ZINC000021670351 171318490 /nfs/dbraw/zinc/31/84/90/171318490.db2.gz QDFFXEIFWNNJJU-UHFFFAOYSA-N 0 0 264.756 3.436 50 10 CGCARN Nc1ccc(NC(=O)COc2ccc3ccccc3c2)cc1 ZINC000022219790 171377262 /nfs/dbraw/zinc/37/72/62/171377262.db2.gz UWILUIKKBHGPJU-UHFFFAOYSA-N 0 0 292.338 3.440 50 10 CGCARN CC(C)CN1C(=O)/C(=C\c2ccc(O)cc2)SC1=S ZINC000005497857 278864813 /nfs/dbraw/zinc/86/48/13/278864813.db2.gz GPURHDUTZUYAFI-KPKJPENVSA-N 0 0 293.413 3.249 50 10 CGCARN CCN1C(=O)/C(=C\C=C2/C=CC=CN2CC)SC1=S ZINC000004567384 279247106 /nfs/dbraw/zinc/24/71/06/279247106.db2.gz AZXPCMOXODOIIV-HZOWPXDZSA-N 0 0 292.429 3.040 50 10 CGCARN O=C1c2ccccc2C(=O)c2c1ccc1cccnc12 ZINC000003878781 280331892 /nfs/dbraw/zinc/33/18/92/280331892.db2.gz UYNKQQKKVBZTFP-UHFFFAOYSA-N 0 0 259.264 3.010 50 10 biogenic CGCARN CC(=O)N[C@H](c1cccs1)c1ccc2cccnc2c1O ZINC000000087303 640917702 /nfs/dbraw/zinc/91/77/02/640917702.db2.gz IHMQFBFTOWOQNP-HNNXBMFYSA-N 0 0 298.367 3.227 50 10 CGCARN C[C@H]1CCCC[N@@H+]1Cc1cc(-c2ncccn2)ccc1[O-] ZINC000822409506 800460876 /nfs/dbraw/zinc/46/08/76/800460876.db2.gz ATVDGDAUJJQNGX-ZDUSSCGKSA-N 0 0 283.375 3.224 50 10 CGCARN Cc1cccc(NC2(C)C(=O)c3ccccc3C2=O)c1 ZINC000022343432 344895043 /nfs/dbraw/zinc/89/50/43/344895043.db2.gz KIIPIIRDFXELFG-UHFFFAOYSA-N 0 0 265.312 3.245 50 10 CGCARN Cc1ccc(C2=NN[C@H](c3ccccc3O)C2)cc1 ZINC000000385934 368355140 /nfs/dbraw/zinc/35/51/40/368355140.db2.gz ONWHJERAXPTWRO-HNNXBMFYSA-N 0 0 252.317 3.139 50 10 CGCARN Cc1ccc(CNc2ccc3c(c2)ncn3C)cc1 ZINC000000423327 368362251 /nfs/dbraw/zinc/36/22/51/368362251.db2.gz DPLVOPYZUMUTDL-UHFFFAOYSA-N 0 0 251.333 3.494 50 10 CGCARN O=C1/C(=C\c2ccccn2)SC(=S)N1c1ccccc1 ZINC000004693010 368556828 /nfs/dbraw/zinc/55/68/28/368556828.db2.gz CENHOSVLZNRHFS-JLHYYAGUSA-N 0 0 298.392 3.487 50 10 CGCARN C[C@@H]1CCC[N@H+](Cc2cc(-c3ncccn3)ccc2[O-])C1 ZINC000011838822 368597306 /nfs/dbraw/zinc/59/73/06/368597306.db2.gz UYUJJAPIWJPUKM-CYBMUJFWSA-N 0 0 283.375 3.081 50 10 CGCARN Cn1c(-c2ccccc2)cnc1SCC(=O)c1ccc[nH]1 ZINC000012530133 368617258 /nfs/dbraw/zinc/61/72/58/368617258.db2.gz LGQUTYJTKQCTKA-UHFFFAOYSA-N 0 0 297.383 3.390 50 10 CGCARN Cc1cc(C=C2SC(N)=NC2=O)c(C)n1-c1ccccc1 ZINC000016677426 368719935 /nfs/dbraw/zinc/71/99/35/368719935.db2.gz JZQOEGKHCXONAV-ZROIWOOFSA-N 0 0 297.383 3.023 50 10 aggregator CGCARN COC[C@H](NCc1ccc2c(c1)CCO2)c1ccc(C)o1 ZINC000080237335 369985702 /nfs/dbraw/zinc/98/57/02/369985702.db2.gz KCXZTYRYWKINBA-HNNXBMFYSA-N 0 0 287.359 3.000 50 10 CGCARN CCCN(Cc1ccccc1O)C(=O)Nc1cccnc1 ZINC000060349011 175637109 /nfs/dbraw/zinc/63/71/09/175637109.db2.gz OEKPWHQBHFYBKR-UHFFFAOYSA-N 0 0 285.347 3.231 50 10 CGCARN CCOc1ccc(C=C2SC(=S)NC2=O)cc1Cl ZINC000014009084 528370223 /nfs/dbraw/zinc/37/02/23/528370223.db2.gz JQVFPOFQAHHPOT-POHAHGRESA-N 0 0 299.804 3.228 50 10 CGCARN CC(C)N1C(=O)/C(=C\c2ccccc2)SC1=S ZINC000014083996 619020057 /nfs/dbraw/zinc/02/00/57/619020057.db2.gz BGVUDYUGHVVZFP-DHZHZOJOSA-N 0 0 263.387 3.296 50 10 CGCARN Cc1nc(N)sc1N=Nc1ccc2c(c1)OCCO2 ZINC000254442847 619397296 /nfs/dbraw/zinc/39/72/96/619397296.db2.gz OPRASPKVANXDDS-UHFFFAOYSA-N 0 0 276.321 3.220 50 10 CGCARN Cc1ccc(O)c(CNC2(C(F)(F)F)CCC2)c1 ZINC000585079722 799676588 /nfs/dbraw/zinc/67/65/88/799676588.db2.gz ZZYICNGWXZTPMD-UHFFFAOYSA-N 0 0 259.271 3.275 50 10 CGCARN C[C@@H]1CCCN(C(=O)c2ccc(N=NC(N)=O)cc2)CC1 ZINC000585121572 799677371 /nfs/dbraw/zinc/67/73/71/799677371.db2.gz SLXSLDRAOPKKOK-LLVKDONJSA-N 0 0 288.351 3.111 50 10 CGCARN Nc1ccc(NC(=O)Cc2csc(-c3ccoc3)n2)cc1 ZINC000170676174 346197011 /nfs/dbraw/zinc/19/70/11/346197011.db2.gz HRQNTYSXJUIORO-UHFFFAOYSA-N 0 0 299.355 3.167 50 10 CGCARN Cc1ccc(C[C@@H](C)N(C)C(=O)Cc2ccc(N)cc2)cc1 ZINC000195543569 346272813 /nfs/dbraw/zinc/27/28/13/346272813.db2.gz XLCPROBKUFJXHL-OAHLLOKOSA-N 0 0 296.414 3.209 50 10 CGCARN Nc1ccc(Oc2ccc(C(F)(F)F)cc2)nc1 ZINC000000167279 368307526 /nfs/dbraw/zinc/30/75/26/368307526.db2.gz ISCOPRCGERKPKL-UHFFFAOYSA-N 0 0 254.211 3.475 50 10 CGCARN CCOC(=O)c1ccc(-n2c(C)cc(C=O)c2C)cc1 ZINC000000170299 368308005 /nfs/dbraw/zinc/30/80/05/368308005.db2.gz INHIPLWUOJQIIQ-UHFFFAOYSA-N 0 0 271.316 3.083 50 10 CGCARN CCOc1ccc(C=C2SC(=O)NC2=S)cc1 ZINC000001218371 368403939 /nfs/dbraw/zinc/40/39/39/368403939.db2.gz MNAKBGVLXHCDLP-JXMROGBWSA-N 0 0 265.359 3.210 50 10 aggregator CGCARN CN1C(=O)/C(=C/c2cccc(Cl)c2)SC1=S ZINC000002053219 368446055 /nfs/dbraw/zinc/44/60/55/368446055.db2.gz YULXLIFCNWICFX-TWGQIWQCSA-N 0 0 269.778 3.171 50 10 CGCARN COc1cccc(CNc2cc(F)cc(F)c2)c1O ZINC000019961871 368790453 /nfs/dbraw/zinc/79/04/53/368790453.db2.gz JMUUAGBHRZNBGU-UHFFFAOYSA-N 0 0 265.259 3.291 50 10 CGCARN CC1=NN(c2ccccc2)C(=O)C1=CNc1cc(C)ccn1 ZINC000100149038 370272709 /nfs/dbraw/zinc/27/27/09/370272709.db2.gz FEFBCUGXYGHSIC-PTNGSMBKSA-N 0 0 292.342 3.109 50 10 CGCARN Cn1ccc2cc3c(cc21)CCN3C(=O)Nc1cccnc1 ZINC000000005994 169505193 /nfs/dbraw/zinc/50/51/93/169505193.db2.gz QJQORSLQNXDVGE-UHFFFAOYSA-N 0 0 292.342 3.168 50 10 world CGCARN CCOc1ccccc1NCc1cccc(OC)c1O ZINC000000397801 169630157 /nfs/dbraw/zinc/63/01/57/169630157.db2.gz ADVWFYLTBOLMIO-UHFFFAOYSA-N 0 0 273.332 3.412 50 10 CGCARN O=C1Nc2c(Cl)ccc(O)c2[C@@H](c2ccccc2)N1 ZINC000040449965 296399371 /nfs/dbraw/zinc/39/93/71/296399371.db2.gz NVJIEEBHBPMPNY-GFCCVEGCSA-N 0 0 274.707 3.270 50 10 CGCARN CC1=NN(c2ccccc2)C(=O)C1=CNc1ncccc1C ZINC000102814569 397647329 /nfs/dbraw/zinc/64/73/29/397647329.db2.gz ZWIQSVRAAIAAQM-RVDMUPIBSA-N 0 0 292.342 3.109 50 10 CGCARN CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=CNC(C)(C)C ZINC000006054472 170172936 /nfs/dbraw/zinc/17/29/36/170172936.db2.gz GIVWDECLFSZTLA-XNTDXEJSSA-N 0 0 285.391 3.298 50 10 CGCARN CCOC(=O)c1cccc(N=Nc2nc(C)c[nH]2)c1 ZINC000018194284 170746953 /nfs/dbraw/zinc/74/69/53/170746953.db2.gz UIVBKHHZSJGNBU-WUKNDPDISA-N 0 0 258.281 3.310 50 10 CGCARN CC1CCC(NC(=O)/C=C/c2ccc(N(C)C)cc2)CC1 ZINC000029110647 171586373 /nfs/dbraw/zinc/58/63/73/171586373.db2.gz USYCKWYEAXWCNJ-MDWZMJQESA-N 0 0 286.419 3.461 50 10 CGCARN Cc1ccc(C)n1-c1ncccc1O[C@@]12CC[N@H+](C1)CCC2 ZINC000067818723 260253700 /nfs/dbraw/zinc/25/37/00/260253700.db2.gz GRMTWWIXWAKMGT-SFHVURJKSA-N 0 0 297.402 3.106 50 10 CGCARN CCN1C(=O)/C(=C\C(C)=C\c2ccco2)SC1=S ZINC000004819218 276356174 /nfs/dbraw/zinc/35/61/74/276356174.db2.gz WNCPWXSJALWMFL-BIZFVBGRSA-N 0 0 279.386 3.447 50 10 CGCARN CN(C)c1ccc(/C=C2/c3ccccc3NC2=O)cc1 ZINC000012339625 276881410 /nfs/dbraw/zinc/88/14/10/276881410.db2.gz UAKWLVYMKBWHMX-PTNGSMBKSA-N 0 0 264.328 3.245 50 10 aggregator,in-vivo CGCARN CNc1ccc(Cl)c2c1C(=O)c1ccccc1C2=O ZINC000004321041 277302921 /nfs/dbraw/zinc/30/29/21/277302921.db2.gz USLPUVQXZASXNR-UHFFFAOYSA-N 0 0 271.703 3.157 50 10 CGCARN COC(=O)C1=C(C)N(CC(C)C)C(=O)/C1=C\c1ccccc1 ZINC000000068516 277310557 /nfs/dbraw/zinc/31/05/57/277310557.db2.gz XQVDJHJHLDXYIG-GDNBJRDFSA-N 0 0 299.370 3.015 50 10 CGCARN Cc1c(C)c(=O)oc2c(C)c([O-])c(C[NH+]3CCCC3)cc12 ZINC000009576217 280223071 /nfs/dbraw/zinc/22/30/71/280223071.db2.gz UBMSCTPURQZKEZ-UHFFFAOYSA-N 0 0 287.359 3.020 50 10 CGCARN O=C1Nc2ccccc2/C1=C\c1cccn1-c1nccs1 ZINC000008857207 280303489 /nfs/dbraw/zinc/30/34/89/280303489.db2.gz MOUSHDYNDZGDRA-JLHYYAGUSA-N 0 0 293.351 3.427 50 10 CGCARN S=C1NCCc2ccccc2[C@H]1c1ccccc1 ZINC000008828995 304849238 /nfs/dbraw/zinc/84/92/38/304849238.db2.gz WKTCTEMKSBKAMW-OAHLLOKOSA-N 0 0 253.370 3.292 50 10 CGCARN O=C1N=C(NC2CCCCC2)SC1=Cc1ccco1 ZINC000095949663 640817974 /nfs/dbraw/zinc/81/79/74/640817974.db2.gz RMOQWNJGIHECJU-FMIVXFBMSA-N 0 0 276.361 3.172 50 10 CGCARN COC(=O)c1ccccc1SCc1ccc(N)cc1 ZINC000085392138 179048728 /nfs/dbraw/zinc/04/87/28/179048728.db2.gz KQPLRAGUJHZLGL-UHFFFAOYSA-N 0 0 273.357 3.348 50 10 CGCARN CN(C)c1ccc(CNc2ccc3c(c2)ncn3C)cc1 ZINC000000423337 368362355 /nfs/dbraw/zinc/36/23/55/368362355.db2.gz MPTKPCRRQZIYSZ-UHFFFAOYSA-N 0 0 280.375 3.251 50 10 CGCARN COC(=O)c1sc2nc3c(cc2c1N)CCCCCC3 ZINC000000495687 368379005 /nfs/dbraw/zinc/37/90/05/368379005.db2.gz WTLSEDWPDKSBTE-UHFFFAOYSA-N 0 0 290.388 3.324 50 10 CGCARN Cc1cc(/C=C2\SC(=S)N(C)C2=O)c(C)n1C1CC1 ZINC000004690746 368556968 /nfs/dbraw/zinc/55/69/68/368556968.db2.gz JVOZTIOJCPOHCY-GHXNOFRVSA-N 0 0 292.429 3.271 50 10 CGCARN CC(C)(C)c1cnc(SCc2ncc[nH]2)s1 ZINC000095413942 370185051 /nfs/dbraw/zinc/18/50/51/370185051.db2.gz HNUHLWHKCBMMNC-UHFFFAOYSA-N 0 0 253.396 3.456 50 10 CGCARN O=C1/C(=C\c2ccc(F)cc2F)SC(=S)N1C1CC1 ZINC000096935951 284779041 /nfs/dbraw/zinc/77/90/41/284779041.db2.gz MWDHUALZAIEEGS-VZUCSPMQSA-N 0 0 297.351 3.328 50 10 CGCARN O=C1c2ccccc2-c2nnc(-c3ccccc3)cc21 ZINC000001383534 285018978 /nfs/dbraw/zinc/01/89/78/285018978.db2.gz ORLUBUYLVCUFDE-UHFFFAOYSA-N 0 0 258.280 3.355 50 10 in-vivo CGCARN Cc1c2c(c(C)n1-c1ccc(N)cc1)c(C)nnc2C ZINC000000036452 391905390 /nfs/dbraw/zinc/90/53/90/391905390.db2.gz VRPJAFMKAXSZOV-UHFFFAOYSA-N 0 0 266.348 3.236 50 10 CGCARN O=C1/C(=C/c2ccccc2)SC(=S)N1c1cccnc1 ZINC000007587359 170291847 /nfs/dbraw/zinc/29/18/47/170291847.db2.gz DYWLMPWURUJBOS-LCYFTJDESA-N 0 0 298.392 3.487 50 10 CGCARN COC(=O)c1ccccc1/N=N/c1c(C)noc1C ZINC000013140563 170535927 /nfs/dbraw/zinc/53/59/27/170535927.db2.gz JOLVLDGOAGSSFP-CCEZHUSRSA-N 0 0 259.265 3.493 50 10 CGCARN COc1ccc(NCc2cccc(OC)c2O)c(OC)c1 ZINC000019903409 170915353 /nfs/dbraw/zinc/91/53/53/170915353.db2.gz FDTGGEVHZRUWMK-UHFFFAOYSA-N 0 0 289.331 3.030 50 10 CGCARN Cc1ccc(C=C2SC(NC3CCCC3)=NC2=O)cc1 ZINC000021313823 171302534 /nfs/dbraw/zinc/30/25/34/171302534.db2.gz CPLJOMGZTSKMDY-UVTDQMKNSA-N 0 0 286.400 3.498 50 10 CGCARN C[C@@H]1CCCN(c2nc(-c3ccc(O)c(O)c3)cs2)C1 ZINC000040156698 174194796 /nfs/dbraw/zinc/19/47/96/174194796.db2.gz MPLVWAQEWYAANU-SNVBAGLBSA-N 0 0 290.388 3.458 50 10 CGCARN CCc1cc2c3ccccc3c(=O)oc2c(C[NH+](C)C)c1[O-] ZINC000000137932 276686123 /nfs/dbraw/zinc/68/61/23/276686123.db2.gz HDGSIJSVVRCQIA-UHFFFAOYSA-N 0 0 297.354 3.276 50 10 CGCARN C[NH+](C)Cc1c([O-])ccc2c1OC1(CCCCC1)CC2=O ZINC000012389889 289223374 /nfs/dbraw/zinc/22/33/74/289223374.db2.gz UGNUNBZYVZSFHL-UHFFFAOYSA-N 0 0 289.375 3.122 50 10 CGCARN CC(C)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000004071038 527549451 /nfs/dbraw/zinc/54/94/51/527549451.db2.gz CXPLROIEDWPQGR-UHFFFAOYSA-N 0 0 293.322 3.057 50 10 CGCARN Cc1cc(/C=C\C(=O)N2CCC2)c(C)n1-c1ccccc1 ZINC000096925216 185131459 /nfs/dbraw/zinc/13/14/59/185131459.db2.gz TVBOEAJWVAKBTH-KTKRTIGZSA-N 0 0 280.371 3.340 50 10 CGCARN Nc1ccc(Oc2ccc(Br)cc2)nc1 ZINC000000092665 368287166 /nfs/dbraw/zinc/28/71/66/368287166.db2.gz BQTGEPHGOSFJKZ-UHFFFAOYSA-N 0 0 265.110 3.219 50 10 CGCARN CCOC(=O)c1[nH]c2ccc(F)cc2c1/N=N/N(C)C ZINC000000497641 368379859 /nfs/dbraw/zinc/37/98/59/368379859.db2.gz NWRZAHPCLNLPJD-WUKNDPDISA-N 0 0 278.287 3.044 50 10 CGCARN CC(C)(C)OC(=O)N1CCC[C@@H](Oc2ccc(N)cc2)C1 ZINC000012957732 368637063 /nfs/dbraw/zinc/63/70/63/368637063.db2.gz UHZBDRFKBJLUTD-CQSZACIVSA-N 0 0 292.379 3.047 50 10 CGCARN CC(C)Oc1cccc(C(=O)Nc2ccc(N)cc2)c1 ZINC000019736812 368763225 /nfs/dbraw/zinc/76/32/25/368763225.db2.gz YAXRGTIBSMGPME-UHFFFAOYSA-N 0 0 270.332 3.308 50 10 CGCARN CN(C)c1ccc(CN(C)C(=O)CC(C)(C)C)cc1 ZINC000058344694 369564570 /nfs/dbraw/zinc/56/45/70/369564570.db2.gz HCXRIVACFYPHLW-UHFFFAOYSA-N 0 0 262.397 3.147 50 10 CGCARN CC(=O)C[C@H](c1ccccc1)C1C(=O)c2ccccc2C1=O ZINC000100103016 370271554 /nfs/dbraw/zinc/27/15/54/370271554.db2.gz KJULKZCUOFDKHU-MRXNPFEDSA-N 0 0 292.334 3.445 50 10 CGCARN O=C1Nc2ccccc2C1=Cc1c[nH]c2ncccc12 ZINC000003807952 284928932 /nfs/dbraw/zinc/92/89/32/284928932.db2.gz DYDCDWVYRSJCRI-MDWZMJQESA-N 0 0 261.284 3.056 50 10 CGCARN O=C1CSC(=S)N1c1ccc(Cl)c(Cl)c1 ZINC000001070851 296341746 /nfs/dbraw/zinc/34/17/46/296341746.db2.gz NXAFOZVLSPGZQH-UHFFFAOYSA-N 0 0 278.185 3.358 50 10 CGCARN CC1(C)OC(=O)C(=CSc2ccc(Cl)cc2)C(=O)O1 ZINC000001404289 169703165 /nfs/dbraw/zinc/70/31/65/169703165.db2.gz YIXJSKJPCXBYJM-UHFFFAOYSA-N 0 0 298.747 3.152 50 10 CGCARN CC(=O)N1N=C(c2ccccc2O)C[C@H]1c1ccc(F)cc1 ZINC000004942478 391922691 /nfs/dbraw/zinc/92/26/91/391922691.db2.gz BEODPVVYJLYDLW-INIZCTEOSA-N 0 0 298.317 3.229 50 10 CGCARN Nc1ccc(Oc2ncccc2Br)cc1 ZINC000042376014 391986964 /nfs/dbraw/zinc/98/69/64/391986964.db2.gz IIVSRKKCKVPPPH-UHFFFAOYSA-N 0 0 265.110 3.219 50 10 CGCARN CCOc1ccc(N(C)Cc2nc(C)c(C)o2)cc1 ZINC000096417467 392252666 /nfs/dbraw/zinc/25/26/66/392252666.db2.gz OZPSRWFSGGWTPW-UHFFFAOYSA-N 0 0 260.337 3.327 50 10 CGCARN CCCOc1ccc(/C=C2/SC(=S)N(C)C2=O)cc1 ZINC000002677956 169820136 /nfs/dbraw/zinc/82/01/36/169820136.db2.gz HVQIPNYLPHCGCJ-FMIVXFBMSA-N 0 0 293.413 3.306 50 10 CGCARN CCN1C(=O)/C(=C/c2cccc(C)c2)SC1=S ZINC000002959527 169846136 /nfs/dbraw/zinc/84/61/36/169846136.db2.gz KEZYBMHWZWKFKU-FLIBITNWSA-N 0 0 263.387 3.216 50 10 CGCARN CC(=O)N1N=C(c2ccccc2O)C[C@H]1c1ccccc1F ZINC000006590532 170216701 /nfs/dbraw/zinc/21/67/01/170216701.db2.gz RWYJAWLXEKUKCZ-INIZCTEOSA-N 0 0 298.317 3.229 50 10 CGCARN CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(O)cc1 ZINC000100148000 276186900 /nfs/dbraw/zinc/18/69/00/276186900.db2.gz QBFSAJXVYXGHKA-LFIBNONCSA-N 0 0 278.311 3.198 50 10 CGCARN CCNc1ccc2noc3c2c1C(=O)c1ccccc1-3 ZINC000000265955 276423981 /nfs/dbraw/zinc/42/39/81/276423981.db2.gz HUALQAGSQPUHSR-UHFFFAOYSA-N 0 0 264.284 3.471 50 10 CGCARN CN1C(=O)/C(=C\c2ccc3ncccc3c2)SC1=S ZINC000009420375 277005781 /nfs/dbraw/zinc/00/57/81/277005781.db2.gz IIGDNSSQNAENIS-XYOKQWHBSA-N 0 0 286.381 3.066 50 10 CGCARN Nc1n[nH]c(N)c1/N=N/c1cccc(C(F)(F)F)c1 ZINC000100037662 279705790 /nfs/dbraw/zinc/70/57/90/279705790.db2.gz FYQUIQIJAHNRDC-WUKNDPDISA-N 0 0 270.218 3.008 50 10 CGCARN Cc1c(O)c2c(cc1OC(C)C)C(=O)c1ccccc1C2=O ZINC000004649148 280250335 /nfs/dbraw/zinc/25/03/35/280250335.db2.gz OZWOGROJOYWMHQ-UHFFFAOYSA-N 0 0 296.322 3.263 50 10 CGCARN O=c1oc2c(ccc([O-])c2C[NH+]2CCCC2)c2ccccc12 ZINC000005111510 280396929 /nfs/dbraw/zinc/39/69/29/280396929.db2.gz VYMJNCHKAGHQRC-UHFFFAOYSA-N 0 0 295.338 3.248 50 10 CGCARN O=C(CCSc1nccs1)Nc1ccc(F)cc1 ZINC000048876240 526545964 /nfs/dbraw/zinc/54/59/64/526545964.db2.gz QIBCNXSEPVQJAW-UHFFFAOYSA-N 0 0 282.365 3.403 50 10 CGCARN CN(C)c1ccc2c(c1)Oc1c(ccc(O)c1O)N2 ZINC000096026484 345902047 /nfs/dbraw/zinc/90/20/47/345902047.db2.gz CYSZOPFQHIXGQC-UHFFFAOYSA-N 0 0 258.277 3.013 50 10 CGCARN O=S(=O)(Nc1ccc(O)c2ccccc12)c1ccccc1 ZINC000000068466 368282239 /nfs/dbraw/zinc/28/22/39/368282239.db2.gz AJVUJXJDOGXUDS-UHFFFAOYSA-N 0 0 299.351 3.346 50 10 CGCARN CCC(=O)N[C@@H](c1ccco1)c1ccc2cccnc2c1O ZINC000000102585 368291079 /nfs/dbraw/zinc/29/10/79/368291079.db2.gz JKBKQNZXRKNDJJ-MRXNPFEDSA-N 0 0 296.326 3.149 50 10 CGCARN S=C(NCc1ccccn1)Nc1ccccc1Cl ZINC000000172774 368309505 /nfs/dbraw/zinc/30/95/05/368309505.db2.gz MTIGVNBPQVLRLS-UHFFFAOYSA-N 0 0 277.780 3.222 50 10 CGCARN COc1cccc(CNc2ccc(F)c(F)c2)c1O ZINC000000403764 368358837 /nfs/dbraw/zinc/35/88/37/368358837.db2.gz VFGBEIMFYWAGSM-UHFFFAOYSA-N 0 0 265.259 3.291 50 10 CGCARN Cc1c(C)c(=O)oc2c1ccc([O-])c2C[NH+]1CCCCC1 ZINC000000489482 368378937 /nfs/dbraw/zinc/37/89/37/368378937.db2.gz ZFVDYIGBFVBESG-UHFFFAOYSA-N 0 0 287.359 3.101 50 10 biogenic CGCARN COc1cccc(CNc2ccc(C)c([N+](=O)[O-])c2)c1O ZINC000002156127 368447172 /nfs/dbraw/zinc/44/71/72/368447172.db2.gz FAGJLXWYZSFHSK-UHFFFAOYSA-N 0 0 288.303 3.230 50 10 CGCARN O=C1/C(=C/c2ccccn2)SC(=S)N1C1CCCC1 ZINC000002450217 368454570 /nfs/dbraw/zinc/45/45/70/368454570.db2.gz XAMVZKBLFXYYRG-XFXZXTDPSA-N 0 0 290.413 3.225 50 10 CGCARN O=[N+]([O-])c1cccnc1NCc1ccc(N2CCCC2)cc1 ZINC000029625166 541858247 /nfs/dbraw/zinc/85/82/47/541858247.db2.gz JCQMIXBCKGDXPO-UHFFFAOYSA-N 0 0 298.346 3.202 50 10 CGCARN CN(C)c1ccc(-c2nc([C@H]3CCOC3)cs2)cc1 ZINC000273951128 378761401 /nfs/dbraw/zinc/76/14/01/378761401.db2.gz UWJYBRCIGYSWIT-LBPRGKRZSA-N 0 0 274.389 3.380 50 10 CGCARN COc1ccc(C2(C)C(=O)c3ccccc3C2=O)cc1 ZINC000000296361 286296581 /nfs/dbraw/zinc/29/65/81/286296581.db2.gz STTYSTMPEYQFHL-UHFFFAOYSA-N 0 0 266.296 3.032 50 10 CGCARN CNc1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1F ZINC000005318854 170085443 /nfs/dbraw/zinc/08/54/43/170085443.db2.gz GVXPKRIRHDRCGY-UHFFFAOYSA-N 0 0 274.251 3.007 50 10 CGCARN Oc1ccc(F)cc1C1=NN[C@H](c2ccc(F)cc2)C1 ZINC000000462841 275060955 /nfs/dbraw/zinc/06/09/55/275060955.db2.gz DOGJJPFPRCFVOH-ZDUSSCGKSA-N 0 0 274.270 3.109 50 10 CGCARN CC(=O)N1N=C(c2ccccc2O)C[C@H]1c1ccccc1 ZINC000000568562 277021149 /nfs/dbraw/zinc/02/11/49/277021149.db2.gz XLVDPNHFWHVQSM-INIZCTEOSA-N 0 0 280.327 3.090 50 10 CGCARN CC[NH+](CC)Cc1c([O-])ccc2c3ccccc3c(=O)oc21 ZINC000000527298 279136298 /nfs/dbraw/zinc/13/62/98/279136298.db2.gz IRRGVABWKVHMJR-UHFFFAOYSA-N 0 0 297.354 3.494 50 10 CGCARN Cc1cn(-c2ccccc2)c(C)c1C=C1SC(N)=NC1=O ZINC000211085500 346285375 /nfs/dbraw/zinc/28/53/75/346285375.db2.gz UDAMLTGCAKMFBI-RIYZIHGNSA-N 0 0 297.383 3.023 50 10 CGCARN CC(C)c1ccc(S(=O)(=O)Nc2ccc(O)cc2)cc1 ZINC000000073778 368283289 /nfs/dbraw/zinc/28/32/89/368283289.db2.gz VCQZJTWUKZDGCP-UHFFFAOYSA-N 0 0 291.372 3.316 50 10 CGCARN CC(=O)N[C@H](c1ccccc1)c1ccc2cccnc2c1O ZINC000000102532 368289322 /nfs/dbraw/zinc/28/93/22/368289322.db2.gz KZNNRIRFHSGXIQ-MRXNPFEDSA-N 0 0 292.338 3.166 50 10 CGCARN CCN1C(=O)/C(=C/c2cc(Cl)ccc2O)SC1=S ZINC000001188934 368405045 /nfs/dbraw/zinc/40/50/45/368405045.db2.gz OZTPVWGKNYATFZ-POHAHGRESA-N 0 0 299.804 3.267 50 10 CGCARN Cc1ccc([N+](=O)[O-])cc1NCc1ccccc1O ZINC000002164966 368448572 /nfs/dbraw/zinc/44/85/72/368448572.db2.gz OROJANCTMMLZLB-UHFFFAOYSA-N 0 0 258.277 3.221 50 10 CGCARN O=C1c2ccccc2C(=O)c2c(F)c(F)c(F)c(F)c21 ZINC000004957482 368560461 /nfs/dbraw/zinc/56/04/61/368560461.db2.gz NVQSKJVBFNKSDT-UHFFFAOYSA-N 0 0 280.176 3.018 50 10 CGCARN Cc1cc(C=O)c(C)n1-c1ccc2c(c1)OCCCO2 ZINC000004414457 368546062 /nfs/dbraw/zinc/54/60/62/368546062.db2.gz LTOGOQFMGBNPEP-UHFFFAOYSA-N 0 0 271.316 3.068 50 10 CGCARN Cc1ccc(C[NH2+]Cc2ccc(N(C)C)c([N+](=O)[O-])c2)cc1 ZINC000006787577 368569373 /nfs/dbraw/zinc/56/93/73/368569373.db2.gz HFSZLALWNWTARV-UHFFFAOYSA-N 0 0 299.374 3.259 50 10 CGCARN CCN1C(=O)C(=CNc2cccc(Cl)c2)SC1=S ZINC000005715793 368565171 /nfs/dbraw/zinc/56/51/71/368565171.db2.gz VDXWSOSOUPIPSZ-JXMROGBWSA-N 0 0 298.820 3.474 50 10 CGCARN C[C@H](Oc1ccccc1Cl)C(=O)Nc1ccc(N)cc1 ZINC000019736537 368762790 /nfs/dbraw/zinc/76/27/90/368762790.db2.gz MJQZLXXNBPCMCV-JTQLQIEISA-N 0 0 290.750 3.328 50 10 CGCARN O=C(NCCCSc1nccs1)Nc1ccccc1 ZINC000079358817 369967502 /nfs/dbraw/zinc/96/75/02/369967502.db2.gz CDLHNUNISPJDKX-UHFFFAOYSA-N 0 0 293.417 3.447 50 10 CGCARN CC[C@H](NC(=O)c1sccc1OC)c1ccccc1O ZINC000079355207 369967609 /nfs/dbraw/zinc/96/76/09/369967609.db2.gz HKNIHSQNMNSNDR-NSHDSACASA-N 0 0 291.372 3.343 50 10 CGCARN O=[N+]([O-])c1ccc([O-])c(C[NH2+][C@@H]2CCCc3occc32)c1 ZINC000089773132 370045868 /nfs/dbraw/zinc/04/58/68/370045868.db2.gz RLCLCLRQPYKQNC-CYBMUJFWSA-N 0 0 288.303 3.061 50 10 CGCARN CCN1C(=O)C(=CN[C@@H]2CCC[C@@H](C)[C@H]2C)SC1=S ZINC000245241459 189916632 /nfs/dbraw/zinc/91/66/32/189916632.db2.gz FAFFKIDFHMLNIM-MJVKTEBXSA-N 0 0 298.477 3.122 50 10 CGCARN O[C@@H](N=Nc1ccccc1)[C@H](O)N=Nc1ccccc1 ZINC000257355698 190037678 /nfs/dbraw/zinc/03/76/78/190037678.db2.gz CCIVHNKZFQSEHB-OKILXGFUSA-N 0 0 270.292 3.191 50 10 CGCARN Cc1ccc(S(=O)(=O)N=NC2CCSCC2)cc1 ZINC000252639688 377645187 /nfs/dbraw/zinc/64/51/87/377645187.db2.gz YMOPMMNHVAHVCM-UHFFFAOYSA-N 0 0 284.406 3.032 50 10 CGCARN Cc1nc(N)sc1-c1csc(Nc2cccnc2)n1 ZINC000000612703 169674641 /nfs/dbraw/zinc/67/46/41/169674641.db2.gz TXTUDXNTPIORFT-UHFFFAOYSA-N 0 0 289.389 3.296 50 10 CGCARN Cc1cc(N2CCCCC2)nc(Nc2ccc(N)cc2)n1 ZINC000206578592 397666007 /nfs/dbraw/zinc/66/60/07/397666007.db2.gz RXNZBTOLGOGQMD-UHFFFAOYSA-N 0 0 283.379 3.101 50 10 CGCARN COc1ccc(C2=C/C(=C/c3ccco3)C(=O)O2)cc1OC ZINC000004832522 170025905 /nfs/dbraw/zinc/02/59/05/170025905.db2.gz IRGKKAQSCFFSTE-WQLSENKSSA-N 0 0 298.294 3.278 50 10 CGCARN CC[N@H+](Cc1ccccc1)Cc1cc([N+](=O)[O-])ccc1[O-] ZINC000004988722 170049234 /nfs/dbraw/zinc/04/92/34/170049234.db2.gz MIVZUWJCOHJOJJ-UHFFFAOYSA-N 0 0 286.331 3.323 50 10 CGCARN Cc1ccccc1/C=C1\SC(N2CCCCC2)=NC1=O ZINC000005748298 170136671 /nfs/dbraw/zinc/13/66/71/170136671.db2.gz NFYLLWQVXYEYOV-KAMYIIQDSA-N 0 0 286.400 3.451 50 10 CGCARN CCN1C(=O)C(=CN[C@@H]2CCC[C@@H](C)[C@@H]2C)SC1=S ZINC000019831987 170882945 /nfs/dbraw/zinc/88/29/45/170882945.db2.gz FAFFKIDFHMLNIM-FQIFPSELSA-N 0 0 298.477 3.122 50 10 CGCARN Nc1ccc(NC(=O)c2ccc(F)cc2Cl)cc1 ZINC000021956738 171341920 /nfs/dbraw/zinc/34/19/20/171341920.db2.gz AWTUMPRZZGVUIC-UHFFFAOYSA-N 0 0 264.687 3.314 50 10 CGCARN O=[N+]([O-])c1cnccc1NCCCSc1nccs1 ZINC000079311277 177467441 /nfs/dbraw/zinc/46/74/41/177467441.db2.gz FQABZSSDDVLPFW-UHFFFAOYSA-N 0 0 296.377 3.041 50 10 CGCARN CC1=NN(c2ccc(Cl)cc2)C(=O)C1=CNC(C)(C)C ZINC000006200268 278511008 /nfs/dbraw/zinc/51/10/08/278511008.db2.gz JLGGAPPOCMLOIA-LCYFTJDESA-N 0 0 291.782 3.335 50 10 CGCARN Cc1ccc2c(c1Cl)C(=O)c1ccccc1C2=O ZINC000003875848 281136440 /nfs/dbraw/zinc/13/64/40/281136440.db2.gz NMFBXBSNLQNQKL-UHFFFAOYSA-N 0 0 256.688 3.424 50 10 CGCARN CCn1ncnc1-c1c(C)c2cccc(C)c2n1C ZINC000823609658 800467444 /nfs/dbraw/zinc/46/74/44/800467444.db2.gz DCRYGXWKCPIGAI-UHFFFAOYSA-N 0 0 254.337 3.074 50 10 CGCARN Cc1ccccc1/C=C1/SC(N2CCCCC2)=NC1=O ZINC000075279603 345499856 /nfs/dbraw/zinc/49/98/56/345499856.db2.gz NFYLLWQVXYEYOV-SDNWHVSQSA-N 0 0 286.400 3.451 50 10 CGCARN CC(C)(C)C[C@@H]1CCCN1C(=O)Cc1ccc(N)cc1 ZINC000153799378 188104608 /nfs/dbraw/zinc/10/46/08/188104608.db2.gz OLQWWENLJJXLTQ-HNNXBMFYSA-N 0 0 274.408 3.239 50 10 CGCARN Cc1ccc(/C=C2/SC(N3CCCCC3)=NC2=O)o1 ZINC000000066415 368281628 /nfs/dbraw/zinc/28/16/28/368281628.db2.gz YWZROBUFLPCBGP-FMIVXFBMSA-N 0 0 276.361 3.044 50 10 CGCARN CCOc1ccc(N2COc3ccc(OC)cc3C2)cc1 ZINC000000111255 368291991 /nfs/dbraw/zinc/29/19/91/368291991.db2.gz LKLXMMCMSRWZKJ-UHFFFAOYSA-N 0 0 285.343 3.450 50 10 CGCARN Oc1ccc(-c2csc(-c3ccncc3)n2)cc1O ZINC000000285825 368333534 /nfs/dbraw/zinc/33/35/34/368333534.db2.gz CVODUHXWNYQKGW-UHFFFAOYSA-N 0 0 270.313 3.283 50 10 CGCARN Cc1ccc(C)n1-c1ccc(-c2ccnc3ncnn32)cc1 ZINC000001386314 368409001 /nfs/dbraw/zinc/40/90/01/368409001.db2.gz IRNBMLQJZCQHSW-UHFFFAOYSA-N 0 0 289.342 3.199 50 10 CGCARN 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/nfs/dbraw/zinc/17/96/98/170179698.db2.gz JBLYQMKIEZECLH-WUKNDPDISA-N 0 0 274.280 3.016 50 10 CGCARN CCCc1cc(=O)oc2c1ccc([O-])c2C[NH+]1CCCC1 ZINC000000406790 368359678 /nfs/dbraw/zinc/35/96/78/368359678.db2.gz BFVNAFCRUSVXRA-UHFFFAOYSA-N 0 0 287.359 3.047 50 10 aggregator CGCARN CCOC(=O)c1nc[nH]c1N=Nc1ccc(N(C)C)cc1 ZINC000004476832 368547560 /nfs/dbraw/zinc/54/75/60/368547560.db2.gz FUPDUKOMQRCUOO-ISLYRVAYSA-N 0 0 287.323 3.068 50 10 CGCARN COC(=O)c1ccccc1/N=N/c1c(C)n[nH]c1C ZINC000018106163 368738871 /nfs/dbraw/zinc/73/88/71/368738871.db2.gz NHZQLANCKJVMBX-WUKNDPDISA-N 0 0 258.281 3.229 50 10 CGCARN Nc1nn(-c2ccccc2)c(N)c1N=Nc1ccccc1 ZINC000252613713 377640660 /nfs/dbraw/zinc/64/06/60/377640660.db2.gz JDBSGKGTKLQVEM-UHFFFAOYSA-N 0 0 278.319 3.452 50 10 CGCARN O=C1c2ccccc2C(=O)c2cc([N+](=O)[O-])c(Cl)cc21 ZINC000005379212 285023591 /nfs/dbraw/zinc/02/35/91/285023591.db2.gz WMKVDDVASUJKHN-UHFFFAOYSA-N 0 0 287.658 3.024 50 10 CGCARN CCO/C=C1\SC(=S)N(c2ccccc2C)C1=O ZINC000001606266 169724113 /nfs/dbraw/zinc/72/41/13/169724113.db2.gz ADYFNTGSIDDBLV-FLIBITNWSA-N 0 0 279.386 3.238 50 10 CGCARN CC(=O)N1N=C(c2ccc(C)cc2)C[C@@H]1c1ccccc1O ZINC000004292036 391920078 /nfs/dbraw/zinc/92/00/78/391920078.db2.gz BZFFOSSMICREAD-QGZVFWFLSA-N 0 0 294.354 3.398 50 10 CGCARN CC1=NN(c2ccccc2)C(=O)C1=CNCc1ccccc1 ZINC000100547097 392267140 /nfs/dbraw/zinc/26/71/40/392267140.db2.gz KCUSUUNEKGKXEV-LGMDPLHJSA-N 0 0 291.354 3.083 50 10 CGCARN COc1ccc2c(c1)CCCN2Cc1nc(C)c(C)o1 ZINC000049000382 416462241 /nfs/dbraw/zinc/46/22/41/416462241.db2.gz ZUJDTEXJDMUDNY-UHFFFAOYSA-N 0 0 272.348 3.253 50 10 CGCARN CC(C)N1C(=O)/C(=C/c2cccc(O)c2)SC1=S ZINC000002312802 275623601 /nfs/dbraw/zinc/62/36/01/275623601.db2.gz IPDQEXWFJWFCJW-XFFZJAGNSA-N 0 0 279.386 3.002 50 10 CGCARN Cn1cc(C=C2SC(=S)NC2=O)c2ccccc21 ZINC000001312148 279324912 /nfs/dbraw/zinc/32/49/12/279324912.db2.gz FBVDWZXGSDXXCF-WDZFZDKYSA-N 0 0 274.370 3.078 50 10 CGCARN CNC(=S)Nc1ccccc1C(=O)c1ccc(C)cc1 ZINC000095944703 185037447 /nfs/dbraw/zinc/03/74/47/185037447.db2.gz OXGAPYABLPUBEL-UHFFFAOYSA-N 0 0 284.384 3.142 50 10 CGCARN Cc1sc2c(c1C)C(=O)N[C@@H](c1cc(C)ccc1O)N2 ZINC000000174034 368309390 /nfs/dbraw/zinc/30/93/90/368309390.db2.gz UGKBRNJIMWCHQW-CYBMUJFWSA-N 0 0 288.372 3.233 50 10 CGCARN Cc1ccc(C2=NN[C@@H](c3ccccc3O)C2)cc1 ZINC000000385933 368354490 /nfs/dbraw/zinc/35/44/90/368354490.db2.gz ONWHJERAXPTWRO-OAHLLOKOSA-N 0 0 252.317 3.139 50 10 CGCARN CC(C)N1C(=O)S/C(=C/c2ccc(N(C)C)cc2)C1=O ZINC000004687724 368556662 /nfs/dbraw/zinc/55/66/62/368556662.db2.gz YQSTXMQYAJYTOU-UKTHLTGXSA-N 0 0 290.388 3.197 50 10 CGCARN CC1=NN(c2ccccc2)C(=O)/C1=C\N(O)c1ccccc1 ZINC000013154737 368645358 /nfs/dbraw/zinc/64/53/58/368645358.db2.gz JSFUMEKZWNJZDE-VBKFSLOCSA-N 0 0 293.326 3.189 50 10 CGCARN O=C(NCc1ccc(N2CCCC2)cc1)c1ccccc1 ZINC000013668516 368660688 /nfs/dbraw/zinc/66/06/88/368660688.db2.gz CVSYLZZHNGVHQN-UHFFFAOYSA-N 0 0 280.371 3.217 50 10 CGCARN Cc1ccc(C)c(O[C@@H](C)C(=O)Nc2ccc(N)cc2)c1 ZINC000019262484 368746595 /nfs/dbraw/zinc/74/65/95/368746595.db2.gz OUWPENVVULRXDS-ZDUSSCGKSA-N 0 0 284.359 3.292 50 10 CGCARN COc1ccc(O)c([C@H](C)NC(=O)C2=CCCCCC2)c1 ZINC000131833976 371133723 /nfs/dbraw/zinc/13/37/23/371133723.db2.gz KCMOIIMNGKSJAO-LBPRGKRZSA-N 0 0 289.375 3.469 50 10 CGCARN Cc1ccc(C)n1-c1ccc(C(=O)NC[C@H]2CCCO2)cc1 ZINC000000194152 169570250 /nfs/dbraw/zinc/57/02/50/169570250.db2.gz DHEPPVNJDMMDEU-QGZVFWFLSA-N 0 0 298.386 3.003 50 10 CGCARN Cc1ccc(/C=C2\SC(N3CCCCC3)=NC2=O)cc1 ZINC000012436507 292040491 /nfs/dbraw/zinc/04/04/91/292040491.db2.gz XCHNLICRAHQEIE-KAMYIIQDSA-N 0 0 286.400 3.451 50 10 CGCARN CCN(C(=O)/C=C/c1c(C)nn(C)c1C)c1ccccc1 ZINC000047219922 397631074 /nfs/dbraw/zinc/63/10/74/397631074.db2.gz VCXBTSUBIMZSOM-VAWYXSNFSA-N 0 0 283.375 3.103 50 10 CGCARN CCN1C(=O)/C(=C\c2ccccc2F)SC1=S ZINC000004815490 170022856 /nfs/dbraw/zinc/02/28/56/170022856.db2.gz LRCMKEWKHYXNLC-JXMROGBWSA-N 0 0 267.350 3.047 50 10 CGCARN CCCN1C(=O)/C(=C/c2ccc(O)cc2)SC1=S ZINC000001162232 276256893 /nfs/dbraw/zinc/25/68/93/276256893.db2.gz ZEDRUKGJUDJBJZ-FLIBITNWSA-N 0 0 279.386 3.003 50 10 CGCARN CC1=NN(c2ccccc2)C(=O)C1=C1SCCS1 ZINC000000104725 278511207 /nfs/dbraw/zinc/51/12/07/278511207.db2.gz UXLPBHIVTDXRPX-UHFFFAOYSA-N 0 0 276.386 3.101 50 10 CGCARN O=C1CCC[C@H]1c1nc2cc(Cl)cc(Cl)c2oc1=O ZINC000071772713 280253359 /nfs/dbraw/zinc/25/33/59/280253359.db2.gz XUKUKVDYWFZUMO-SSDOTTSWSA-N 0 0 298.125 3.331 50 10 CGCARN CN(C)c1ccc(/C=C2\C(=O)N(C)N=C2C(C)(C)C)cc1 ZINC000018022137 282279856 /nfs/dbraw/zinc/27/98/56/282279856.db2.gz PFTBDBSGXHXHRE-KAMYIIQDSA-N 0 0 285.391 3.010 50 10 CGCARN COc1ccc(N2CCS[C@H]2C(=O)c2ccccc2)cc1 ZINC000000053253 368278919 /nfs/dbraw/zinc/27/89/19/368278919.db2.gz IMWZSZGSGIBLSK-KRWDZBQOSA-N 0 0 299.395 3.457 50 10 CGCARN CCn1cnc2cc(NCc3cccc(OC)c3O)ccc21 ZINC000000423350 368362083 /nfs/dbraw/zinc/36/20/83/368362083.db2.gz BGTVYGBMHZOCPF-UHFFFAOYSA-N 0 0 297.358 3.383 50 10 CGCARN Cc1cc(C=C2SC(=O)NC2=O)c(C)n1-c1ccccc1 ZINC000001059878 368402175 /nfs/dbraw/zinc/40/21/75/368402175.db2.gz FVGSOBLLLYZBRJ-NTEUORMPSA-N 0 0 298.367 3.418 50 10 CGCARN O=C1N=C(c2ccccc2)S/C1=C\c1ccccc1O ZINC000003055652 368489328 /nfs/dbraw/zinc/48/93/28/368489328.db2.gz TZAXMIKXOGZUKA-UVTDQMKNSA-N 0 0 281.336 3.453 50 10 CGCARN O=C1/C(=C\c2ccco2)SC(=S)N1c1ccccn1 ZINC000004513845 368548747 /nfs/dbraw/zinc/54/87/47/368548747.db2.gz DCFXGZOMCFZMRA-CSKARUKUSA-N 0 0 288.353 3.080 50 10 CGCARN Cc1ccc(NC2=NC(=O)C(=Cc3ccncc3)S2)cc1 ZINC000018272367 368742630 /nfs/dbraw/zinc/74/26/30/368742630.db2.gz QQFAVXVMLJOBNJ-UVTDQMKNSA-N 0 0 295.367 3.472 50 10 CGCARN CCOc1cccc(CNc2ccc3c(c2)OCO3)c1O ZINC000019966256 368792319 /nfs/dbraw/zinc/79/23/19/368792319.db2.gz BVWLMGYGVJCBAA-UHFFFAOYSA-N 0 0 287.315 3.132 50 10 CGCARN O=C(NCc1ccc(N2CCCCC2)cc1)c1cccnc1 ZINC000049740478 369415066 /nfs/dbraw/zinc/41/50/66/369415066.db2.gz SIJBJWKPZFIFOI-UHFFFAOYSA-N 0 0 295.386 3.002 50 10 CGCARN COc1ccc2c(c1)CCN2Cc1cccc2c1OCCO2 ZINC000058959963 369576578 /nfs/dbraw/zinc/57/65/78/369576578.db2.gz RPQKOGIUGQZMLT-UHFFFAOYSA-N 0 0 297.354 3.029 50 10 CGCARN COc1ccc(N2CCC(Nc3ccccn3)CC2)cc1 ZINC000075126843 369895769 /nfs/dbraw/zinc/89/57/69/369895769.db2.gz IUZIRCGGSTXXTD-UHFFFAOYSA-N 0 0 283.375 3.171 50 10 CGCARN C[N@H+](Cc1ccccc1O)[C@H]1C[C@@H]1c1ccccc1 ZINC000170591470 372639286 /nfs/dbraw/zinc/63/92/86/372639286.db2.gz JLIKXXYCZQPDJU-CVEARBPZSA-N 0 0 253.345 3.380 50 10 CGCARN COc1ccc(NCc2ccc(N(C)C)cc2)cc1 ZINC000000409984 169633941 /nfs/dbraw/zinc/63/39/41/169633941.db2.gz RDKKBVHEHXPZQH-UHFFFAOYSA-N 0 0 256.349 3.373 50 10 CGCARN CCN1C(=O)/C(=C\c2cc(C)c(O)c(C)c2)SC1=S ZINC000012586512 285150214 /nfs/dbraw/zinc/15/02/14/285150214.db2.gz WRFFIPFGBRQZJC-YRNVUSSQSA-N 0 0 293.413 3.230 50 10 CGCARN CC1=NN(c2ccccc2)C(=O)C1=CNc1cccc(C)n1 ZINC000102570201 397647069 /nfs/dbraw/zinc/64/70/69/397647069.db2.gz PTGGDRRQXKZSJA-RVDMUPIBSA-N 0 0 292.342 3.109 50 10 CGCARN CCCN1C(=O)/C(=C\c2cccs2)SC1=S ZINC000004954211 170045236 /nfs/dbraw/zinc/04/52/36/170045236.db2.gz AUABYSKUBPFWHM-VQHVLOKHSA-N 0 0 269.416 3.359 50 10 CGCARN CCN1C(=O)/C(=C\c2ccccc2C)SC1=S ZINC000005008645 170054624 /nfs/dbraw/zinc/05/46/24/170054624.db2.gz NKWSOHAQDPNUGG-DHZHZOJOSA-N 0 0 263.387 3.216 50 10 CGCARN Fc1ccccc1-c1ccc(C(=S)N2CCOCC2)o1 ZINC000005013986 170055836 /nfs/dbraw/zinc/05/58/36/170055836.db2.gz XKINNDHUVBCUFO-UHFFFAOYSA-N 0 0 291.347 3.093 50 10 CGCARN CC(=O)c1sc(-c2ccc(N(C)C)cc2)nc1C ZINC000008042105 170315951 /nfs/dbraw/zinc/31/59/51/170315951.db2.gz RQGXJDPZJWXHNI-UHFFFAOYSA-N 0 0 260.362 3.387 50 10 CGCARN CCOC(=O)Cc1ccc(-n2c(C)cc(C=O)c2C)cc1 ZINC000008733469 170351803 /nfs/dbraw/zinc/35/18/03/170351803.db2.gz ZIAXRSSFMLTIQH-UHFFFAOYSA-N 0 0 285.343 3.012 50 10 CGCARN Cc1ccc(F)cc1Cn1ccnc1-c1ccc(O)c(O)c1 ZINC000071749437 176259680 /nfs/dbraw/zinc/25/96/80/176259680.db2.gz DOFBBLCRKFZINP-UHFFFAOYSA-N 0 0 298.317 3.457 50 10 CGCARN CC(C)CN1C(=O)/C(=C/c2ccc(O)cc2)SC1=S ZINC000002707200 277381757 /nfs/dbraw/zinc/38/17/57/277381757.db2.gz GPURHDUTZUYAFI-GHXNOFRVSA-N 0 0 293.413 3.249 50 10 CGCARN COc1ccc(N2COc3ccc(OC)cc3C2)cc1 ZINC000000427661 277909465 /nfs/dbraw/zinc/90/94/65/277909465.db2.gz FZGXSMPDJWGEPG-UHFFFAOYSA-N 0 0 271.316 3.060 50 10 CGCARN Cc1cc(C)c2nc3c(nc2c1)C(=O)c1ccccc1C3=O ZINC000020060294 280411006 /nfs/dbraw/zinc/41/10/06/280411006.db2.gz OOYXLCLGZFBNRL-UHFFFAOYSA-N 0 0 288.306 3.022 50 10 CGCARN Nc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1 ZINC000004955705 295354479 /nfs/dbraw/zinc/35/44/79/295354479.db2.gz XGGLTPOHAVZWGU-UHFFFAOYSA-N 0 0 270.376 3.424 50 10 CGCARN Cc1ccc(C=C2C(=O)OC3(CCCCC3)OC2=O)cc1 ZINC000000241978 301570710 /nfs/dbraw/zinc/57/07/10/301570710.db2.gz IRYPALHNMAQYPY-UHFFFAOYSA-N 0 0 286.327 3.139 50 10 CGCARN CN(C)c1ccc(CN(C)c2ncnc3ccsc32)cc1 ZINC000073109196 345430721 /nfs/dbraw/zinc/43/07/21/345430721.db2.gz FGSDPSGIEYJMBI-UHFFFAOYSA-N 0 0 298.415 3.394 50 10 CGCARN CC(C)c1cc(NS(=O)(=O)c2ccccc2)ccc1O ZINC000000193477 368312904 /nfs/dbraw/zinc/31/29/04/368312904.db2.gz VWQPGKKBPXZADI-UHFFFAOYSA-N 0 0 291.372 3.316 50 10 CGCARN Cc1ccc(O)c(CNc2nc3ccccc3n2C)c1 ZINC000000285486 368333021 /nfs/dbraw/zinc/33/30/21/368333021.db2.gz ASGKAEJPRPODHE-UHFFFAOYSA-N 0 0 267.332 3.199 50 10 CGCARN CCN1C(=O)/C(=C/c2c[nH]c3ccccc23)SC1=S ZINC000000972966 368399089 /nfs/dbraw/zinc/39/90/89/368399089.db2.gz RHZMETNSHFNDKQ-GHXNOFRVSA-N 0 0 288.397 3.389 50 10 CGCARN O=C1NC(=S)S/C1=C/c1ccc(-c2ccccc2)o1 ZINC000001232212 368405286 /nfs/dbraw/zinc/40/52/86/368405286.db2.gz LOXWDRJQRHUJBB-XYOKQWHBSA-N 0 0 287.365 3.435 50 10 CGCARN Cc1ccccc1NCc1cc(=O)oc2cc(O)c(O)cc12 ZINC000002115894 368447586 /nfs/dbraw/zinc/44/75/86/368447586.db2.gz IWACZFRJCDOCAR-UHFFFAOYSA-N 0 0 297.310 3.125 50 10 biogenic CGCARN Cc1ccc(C)n1-c1ccc(C(=O)NCC(F)(F)F)cc1 ZINC000003456333 368507993 /nfs/dbraw/zinc/50/79/93/368507993.db2.gz BSZRBUALIRYXHV-UHFFFAOYSA-N 0 0 296.292 3.386 50 10 CGCARN CC(C)(C)OC(=O)N1CCC[C@H](Oc2ccc(N)cc2)C1 ZINC000012957736 368636656 /nfs/dbraw/zinc/63/66/56/368636656.db2.gz UHZBDRFKBJLUTD-AWEZNQCLSA-N 0 0 292.379 3.047 50 10 CGCARN CCN1C(=O)/C(=C/c2ccc(F)cc2F)SC1=S ZINC000042912867 369238090 /nfs/dbraw/zinc/23/80/90/369238090.db2.gz MDZGLNCERUZQCS-YHYXMXQVSA-N 0 0 285.340 3.186 50 10 CGCARN COc1ccc(N2CCC(Nc3cnoc3C)CC2)cc1 ZINC000096009182 370202776 /nfs/dbraw/zinc/20/27/76/370202776.db2.gz TYPSYELPLLYSIS-UHFFFAOYSA-N 0 0 287.363 3.073 50 10 CGCARN COc1ccc(N(C)Cc2nccn2C(C)C)c(OC)c1 ZINC000095973208 370203210 /nfs/dbraw/zinc/20/32/10/370203210.db2.gz AIFZSFRRHFNRHQ-UHFFFAOYSA-N 0 0 289.379 3.118 50 10 CGCARN Nc1c2nonc2ccc1N=Nc1cccc([N+](=O)[O-])c1 ZINC000252590401 377641484 /nfs/dbraw/zinc/64/14/84/377641484.db2.gz ASPVXXNGPGINSX-UHFFFAOYSA-N 0 0 284.235 3.129 50 10 CGCARN CCN(CC)c1ccc([C@@H]2Nc3ccccc3C(=O)N2)cc1 ZINC000000035057 169511786 /nfs/dbraw/zinc/51/17/86/169511786.db2.gz HNXVXXIPESJDSF-QGZVFWFLSA-N 0 0 295.386 3.387 50 10 CGCARN CCCOC(=O)c1sc2nc(C)c(C)c(C)c2c1N ZINC000002230218 169782583 /nfs/dbraw/zinc/78/25/83/169782583.db2.gz YBAQYMFCLCIOKT-UHFFFAOYSA-N 0 0 278.377 3.371 50 10 CGCARN CCCCN1C(=O)/C(=C\c2cccc(O)c2)SC1=S ZINC000004815952 170022774 /nfs/dbraw/zinc/02/27/74/170022774.db2.gz QKFYZSUDMUYBPB-FMIVXFBMSA-N 0 0 293.413 3.394 50 10 CGCARN CCCCc1cc(=O)oc2cc(C)c(C[NH+](C)C)c([O-])c12 ZINC000020290318 171134770 /nfs/dbraw/zinc/13/47/70/171134770.db2.gz GZZWYEMKLABHIO-UHFFFAOYSA-N 0 0 289.375 3.211 50 10 CGCARN O=C1[C@H](Sc2nccs2)CCN1c1ccccc1F ZINC000071899882 176293568 /nfs/dbraw/zinc/29/35/68/176293568.db2.gz KAYHROMGMXLXTO-LLVKDONJSA-N 0 0 294.376 3.180 50 10 CGCARN CCc1ccc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c1 ZINC000072194127 176337044 /nfs/dbraw/zinc/33/70/44/176337044.db2.gz SQVMXCHFANPQEF-UHFFFAOYSA-N 0 0 298.294 3.139 50 10 CGCARN CN(C)c1ccc(/C=C2\c3ccccc3NC2=O)cc1 ZINC000000021786 276881475 /nfs/dbraw/zinc/88/14/75/276881475.db2.gz UAKWLVYMKBWHMX-RVDMUPIBSA-N 0 0 264.328 3.245 50 10 aggregator,in-vitro CGCARN COc1ccc2c(c1)CN1CN2Cc2cc(OC)ccc21 ZINC000025500566 277959451 /nfs/dbraw/zinc/95/94/51/277959451.db2.gz QXDRCMIAKQJVLR-UHFFFAOYSA-N 0 0 282.343 3.002 50 10 CGCARN Cc1cc2c(n1-c1ccc(C(N)=O)cc1)CC(C)(C)CC2=O ZINC000000384261 278755687 /nfs/dbraw/zinc/75/56/87/278755687.db2.gz DGGDKWPNFSCGSD-UHFFFAOYSA-N 0 0 296.370 3.040 50 10 CGCARN O=c1cc(-c2ccccc2)c2ccc(OC[C@H]3CO3)cc2o1 ZINC000030822703 280393213 /nfs/dbraw/zinc/39/32/13/280393213.db2.gz BEDZGEASNHBIOM-AWEZNQCLSA-N 0 0 294.306 3.238 50 10 CGCARN CCc1cc(N[C@@H](C)c2ccccc2O)n2nccc2n1 ZINC000072418563 523824157 /nfs/dbraw/zinc/82/41/57/523824157.db2.gz SEZDVRXABKQODI-NSHDSACASA-N 0 0 282.347 3.170 50 10 CGCARN Cc1nc2ccccn2c1/C=C1\c2ccccc2N(C)C1=O ZINC000096792064 282089040 /nfs/dbraw/zinc/08/90/40/282089040.db2.gz KWLDXJUYFJOLDB-SDNWHVSQSA-N 0 0 289.338 3.160 50 10 CGCARN O=C(NCc1ccc(O)c(O)c1)Nc1cccc(Cl)c1 ZINC000072306221 345408946 /nfs/dbraw/zinc/40/89/46/345408946.db2.gz UCFABVDBNAYDOM-UHFFFAOYSA-N 0 0 292.722 3.073 50 10 CGCARN C[C@H]1[C@H](c2ccccc2)O[C@H](c2ccccc2O)N1C ZINC000020111460 291313614 /nfs/dbraw/zinc/31/36/14/291313614.db2.gz BOKYNTRREGYZJE-JCURWCKSSA-N 0 0 269.344 3.483 50 10 biogenic CGCARN COc1cccc(CNc2ccc3c(c2)ncn3C)c1OC ZINC000000103916 368290958 /nfs/dbraw/zinc/29/09/58/368290958.db2.gz XVZLVIGMLMWGIT-UHFFFAOYSA-N 0 0 297.358 3.203 50 10 CGCARN Oc1ccc(Cl)cc1[C@H]1CC(c2ccccc2)=NN1 ZINC000000568231 368387294 /nfs/dbraw/zinc/38/72/94/368387294.db2.gz FHFUPWMGUCNDKN-CQSZACIVSA-N 0 0 272.735 3.484 50 10 CGCARN CC1=NN(c2ccccc2)C(=O)C1=CNc1ccc(O)cc1 ZINC000100040489 370270626 /nfs/dbraw/zinc/27/06/26/370270626.db2.gz XVHNWGXLOQKKOI-WJDWOHSUSA-N 0 0 293.326 3.111 50 10 CGCARN CC(=O)c1ccc(N=Nc2ccc3nonc3c2N)cc1 ZINC000252636107 377645314 /nfs/dbraw/zinc/64/53/14/377645314.db2.gz XECKKTGERQNONH-UHFFFAOYSA-N 0 0 281.275 3.423 50 10 CGCARN O=C1c2ccccc2-c2nnc(-c3ccc(O)cc3)cc21 ZINC000004006194 285018705 /nfs/dbraw/zinc/01/87/05/285018705.db2.gz NPDCPMSDPKIAFG-UHFFFAOYSA-N 0 0 274.279 3.061 50 10 CGCARN O=C1c2ccccc2C(=O)c2c1cccc2N1CCCC1 ZINC000004117121 285022878 /nfs/dbraw/zinc/02/28/78/285022878.db2.gz XJCRACQCKIXTBK-UHFFFAOYSA-N 0 0 277.323 3.062 50 10 CGCARN O=C1N=C(Nc2ccccc2)SC1=Cc1ccco1 ZINC000005595310 170117788 /nfs/dbraw/zinc/11/77/88/170117788.db2.gz YWOPAGFMTHFKMJ-XFXZXTDPSA-N 0 0 270.313 3.362 50 10 CGCARN CCCCNC(C)=C1N=C(c2ccc(Cl)cc2)OC1=O ZINC000006024363 170169193 /nfs/dbraw/zinc/16/91/93/170169193.db2.gz MEGHAXSZKQBQOZ-RAXLEYEMSA-N 0 0 292.766 3.265 50 10 CGCARN COc1ccc(C2=C/C(=C\c3ccncc3)C(=O)O2)cc1 ZINC000008574633 170341403 /nfs/dbraw/zinc/34/14/03/170341403.db2.gz NVAIVXXZERXJAN-GXDHUFHOSA-N 0 0 279.295 3.072 50 10 CGCARN CCc1nc2cc(-c3ccnc4c3ccn4C)cnc2[nH]1 ZINC000077337069 177253952 /nfs/dbraw/zinc/25/39/52/177253952.db2.gz TZUJYSMNPDTLSC-UHFFFAOYSA-N 0 0 277.331 3.074 50 10 CGCARN O=C1N=C(NC2CCCC2)SC1=Cc1ccc(F)cc1 ZINC000096793900 185114982 /nfs/dbraw/zinc/11/49/82/185114982.db2.gz FWLCLCYEFBBZFH-UKTHLTGXSA-N 0 0 290.363 3.328 50 10 CGCARN C/C(=C\C(=O)N(C)[C@@H](C)c1ccccc1O)C1CC1 ZINC000585139672 346725295 /nfs/dbraw/zinc/72/52/95/346725295.db2.gz PDWCVWKZTMEACL-IIANPFDCSA-N 0 0 259.349 3.268 50 10 CGCARN C[C@H]1CO[C@@H]2c3ccc4c(c3C(=O)C(=O)[C@H]12)CCCC4(C)C ZINC000026893891 290985267 /nfs/dbraw/zinc/98/52/67/290985267.db2.gz IJSBKZLSTIFYIE-MWJQBAMBSA-N 0 0 298.382 3.390 50 10 biogenic CGCARN CCN1C(=O)/C(=C/c2ccc(C)s2)SC1=S ZINC000001147678 368404935 /nfs/dbraw/zinc/40/49/35/368404935.db2.gz IWMQADSRHDWEPI-TWGQIWQCSA-N 0 0 269.416 3.278 50 10 CGCARN Cc1ccc(C)n1-c1ccsc1-c1cc(N)n[nH]1 ZINC000003884026 368522597 /nfs/dbraw/zinc/52/25/97/368522597.db2.gz XKKBTMNWUNIAJW-UHFFFAOYSA-N 0 0 258.350 3.128 50 10 CGCARN Cc1nc(CSc2ncc(C(C)(C)C)s2)no1 ZINC000089718448 370046181 /nfs/dbraw/zinc/04/61/81/370046181.db2.gz GUBOHDMGRJJCNE-UHFFFAOYSA-N 0 0 269.395 3.424 50 10 CGCARN O=[S@@](CCSc1nccs1)c1ccccc1 ZINC000084558685 541933905 /nfs/dbraw/zinc/93/39/05/541933905.db2.gz OWWZRAWMGUXWNR-MRXNPFEDSA-N 0 0 269.416 3.043 50 10 CGCARN Cc1cc(=O)oc2c1ccc([O-])c2C[NH+]1CCCCCC1 ZINC000000132652 291658648 /nfs/dbraw/zinc/65/86/48/291658648.db2.gz GHHWCYNTZXUIFZ-UHFFFAOYSA-N 0 0 287.359 3.183 50 10 biogenic CGCARN O=C1C(c2ccccc2)=S=C2C=Cc3ccccc3N12 ZINC000082068116 296313426 /nfs/dbraw/zinc/31/34/26/296313426.db2.gz IFAKWXOFYVAAKW-UHFFFAOYSA-N 0 0 277.348 3.144 50 10 CGCARN CC(C)N1C(=O)/C(=C\c2cccs2)SC1=S ZINC000005049827 391922769 /nfs/dbraw/zinc/92/27/69/391922769.db2.gz PDIVOXNKNPHDHM-RMKNXTFCSA-N 0 0 269.416 3.358 50 10 CGCARN O=C(Nc1ccc(-c2ncco2)cc1)c1cccc(O)c1O ZINC000193150962 392871613 /nfs/dbraw/zinc/87/16/13/392871613.db2.gz DRSIDFIXGYZBFT-UHFFFAOYSA-N 0 0 296.282 3.005 50 10 CGCARN Cc1cc(C=C2SC(=S)NC2=O)c(C)n1C(C)C ZINC000009647701 170383461 /nfs/dbraw/zinc/38/34/61/170383461.db2.gz SRTMWVMEZFIQHY-WDZFZDKYSA-N 0 0 280.418 3.175 50 10 CGCARN CC(=O)N1N=C(c2ccc(C)cc2)C[C@H]1c1ccccc1O ZINC000004292035 275777949 /nfs/dbraw/zinc/77/79/49/275777949.db2.gz BZFFOSSMICREAD-KRWDZBQOSA-N 0 0 294.354 3.398 50 10 CGCARN CN1CCOc2cc(/C=C3\C(=O)Nc4ccccc43)ccc21 ZINC000012368807 276942250 /nfs/dbraw/zinc/94/22/50/276942250.db2.gz JSHQJHMUAANGOG-UVTDQMKNSA-N 0 0 292.338 3.008 50 10 CGCARN CCCN1C(=O)/C(=C\c2ccc(F)cc2)SC1=S ZINC000005413966 278800743 /nfs/dbraw/zinc/80/07/43/278800743.db2.gz IELFDYWIEGLMHP-DHZHZOJOSA-N 0 0 281.377 3.437 50 10 CGCARN C[C@H]1CO[C@H]2c3ccc4c(c3C(=O)C(=O)[C@H]12)CCCC4(C)C ZINC000026893888 279925286 /nfs/dbraw/zinc/92/52/86/279925286.db2.gz IJSBKZLSTIFYIE-KCJDHBRGSA-N 0 0 298.382 3.390 50 10 biogenic CGCARN Nc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1 ZINC000000153370 326789892 /nfs/dbraw/zinc/78/98/92/326789892.db2.gz LKVNUMLULPTKAU-UHFFFAOYSA-N 0 0 254.211 3.475 50 10 CGCARN CCOC(=O)Cc1ccc(-n2c(C)ccc2C)cc1 ZINC000000512026 528908193 /nfs/dbraw/zinc/90/81/93/528908193.db2.gz CSTSZXNCVRLVAZ-UHFFFAOYSA-N 0 0 257.333 3.200 50 10 CGCARN CSc1cccc(NC(=S)NCc2cccn2C)c1 ZINC000000263531 368328180 /nfs/dbraw/zinc/32/81/80/368328180.db2.gz PNKJMIWUJQOLOZ-UHFFFAOYSA-N 0 0 291.445 3.234 50 10 CGCARN Nc1ccc(Nc2cccc(C(F)(F)F)c2)nc1 ZINC000000481375 368376319 /nfs/dbraw/zinc/37/63/19/368376319.db2.gz GYMURAWICKNNOQ-UHFFFAOYSA-N 0 0 253.227 3.426 50 10 CGCARN Cc1[nH]c2ccc(C)cc2c1C=C1SC(=S)NC1=O ZINC000001179773 368404430 /nfs/dbraw/zinc/40/44/30/368404430.db2.gz MDMCWIRAPBJZRF-WUXMJOGZSA-N 0 0 288.397 3.274 50 10 CGCARN CCOC(=O)C[C@H](c1ccc(N)cc1)n1c(C)ccc1C ZINC000004052858 368529036 /nfs/dbraw/zinc/52/90/36/368529036.db2.gz RGSGKYLEGHZUBS-MRXNPFEDSA-N 0 0 286.375 3.230 50 10 CGCARN CCCSc1nnc2c(n1)OC(C)=Nc1ccccc1-2 ZINC000004502650 368548738 /nfs/dbraw/zinc/54/87/38/368548738.db2.gz IDGPDPQMESTRCG-UHFFFAOYSA-N 0 0 286.360 3.483 50 10 CGCARN Cc1cccc(NCc2cc(Br)ccc2O)n1 ZINC000018107468 368739105 /nfs/dbraw/zinc/73/91/05/368739105.db2.gz DALPDDRZJYEVQA-UHFFFAOYSA-N 0 0 293.164 3.470 50 10 CGCARN Oc1ccc(Cl)cc1CNc1ccc2c(c1)OCO2 ZINC000019966307 368792221 /nfs/dbraw/zinc/79/22/21/368792221.db2.gz WIUBPXGBDUDNKD-UHFFFAOYSA-N 0 0 277.707 3.386 50 10 CGCARN O=C(NCc1ccc(N2CCCC2)cc1)Nc1ccccn1 ZINC000046983838 369301924 /nfs/dbraw/zinc/30/19/24/369301924.db2.gz SGHBNQKPJBLRMD-UHFFFAOYSA-N 0 0 296.374 3.004 50 10 CGCARN O=C1c2ccccc2C(=O)c2c([N+](=O)[O-])ccc(Cl)c21 ZINC000003896783 285022894 /nfs/dbraw/zinc/02/28/94/285022894.db2.gz FLEURRNKVDUGOR-UHFFFAOYSA-N 0 0 287.658 3.024 50 10 CGCARN Cc1cc(C=O)c(C)n1-c1cccc(C(=O)OC(C)C)c1 ZINC000008733463 170351841 /nfs/dbraw/zinc/35/18/41/170351841.db2.gz SZMAQAHSPPKMLM-UHFFFAOYSA-N 0 0 285.343 3.472 50 10 CGCARN CC(=O)N1N=C(c2ccccc2O)C[C@@H]1c1ccc(C)cc1 ZINC000004942482 277021121 /nfs/dbraw/zinc/02/11/21/277021121.db2.gz ZHLAWULNWBRZPT-QGZVFWFLSA-N 0 0 294.354 3.398 50 10 CGCARN C/C(=C/C(=O)N(C)[C@H](C)c1ccccc1O)C1CC1 ZINC000096485651 527496806 /nfs/dbraw/zinc/49/68/06/527496806.db2.gz PDWCVWKZTMEACL-NLYDNYMLSA-N 0 0 259.349 3.268 50 10 CGCARN CC[C@H](Nc1cnn(CC(F)F)c1)c1ccccc1O ZINC000157389313 188313845 /nfs/dbraw/zinc/31/38/45/188313845.db2.gz JTWPMOBDHUECJC-LBPRGKRZSA-N 0 0 281.306 3.417 50 10 CGCARN Oc1ccc(F)cc1C1=NN[C@H](c2ccccc2F)C1 ZINC000000235490 368320317 /nfs/dbraw/zinc/32/03/17/368320317.db2.gz AQXZXOIZFNWCJU-ZDUSSCGKSA-N 0 0 274.270 3.109 50 10 CGCARN Oc1ccc(Br)cc1CNc1nccs1 ZINC000000463699 368372191 /nfs/dbraw/zinc/37/21/91/368372191.db2.gz YVNIFKOJTGUKGD-UHFFFAOYSA-N 0 0 285.166 3.223 50 10 CGCARN Cc1ccc(S(=O)(=O)/N=N/C2CCSCC2)cc1 ZINC000000385847 368354546 /nfs/dbraw/zinc/35/45/46/368354546.db2.gz YMOPMMNHVAHVCM-BUHFOSPRSA-N 0 0 284.406 3.032 50 10 CGCARN Cc1ccc(O)c(C2=NN[C@@H](c3ccccc3F)C2)c1 ZINC000000547883 368386654 /nfs/dbraw/zinc/38/66/54/368386654.db2.gz PFAQZKXFSUOCOD-CQSZACIVSA-N 0 0 270.307 3.278 50 10 CGCARN C[NH+](C)Cc1c([O-])ccc2cc(-c3ccccc3)c(=O)oc21 ZINC000004353823 368544626 /nfs/dbraw/zinc/54/46/26/368544626.db2.gz SGXMZZRFNSFPBA-UHFFFAOYSA-N 0 0 295.338 3.227 50 10 CGCARN CCOc1ccc(/N=N/N2CCCCC2)c([N+](=O)[O-])c1 ZINC000004551594 368550820 /nfs/dbraw/zinc/55/08/20/368550820.db2.gz YRGXAAPWXWVDPD-CCEZHUSRSA-N 0 0 278.312 3.478 50 10 CGCARN Oc1ccc(-c2csc(-c3ccco3)n2)cc1O ZINC000012734529 368624156 /nfs/dbraw/zinc/62/41/56/368624156.db2.gz GIXRNGYJYTVKCU-UHFFFAOYSA-N 0 0 259.286 3.481 50 10 CGCARN CC[C@H]1CCc2nc3sc(C(=O)OC)c(N)c3cc2C1 ZINC000016527297 368715222 /nfs/dbraw/zinc/71/52/22/368715222.db2.gz YTTRQYPEYASIPC-QMMMGPOBSA-N 0 0 290.388 3.180 50 10 CGCARN CC[C@H](Oc1cccc(C)c1)C(=O)Nc1ccc(N)cc1 ZINC000019736513 368762857 /nfs/dbraw/zinc/76/28/57/368762857.db2.gz SUQUSXWQATUYDJ-INIZCTEOSA-N 0 0 284.359 3.373 50 10 CGCARN CN(C)c1ccc(CNC(=O)N(C)Cc2ccccc2)cc1 ZINC000031726382 368917551 /nfs/dbraw/zinc/91/75/51/368917551.db2.gz WHBWNLZWICYNQW-UHFFFAOYSA-N 0 0 297.402 3.094 50 10 CGCARN CC1=NN(c2ccccc2)C(=O)C1=C1SCCCS1 ZINC000000104728 391906040 /nfs/dbraw/zinc/90/60/40/391906040.db2.gz GFFBAHGKYOTDCD-UHFFFAOYSA-N 0 0 290.413 3.491 50 10 CGCARN CC1=NN(c2cccc(Cl)c2)C(=O)C1=CNC(C)(C)C ZINC000101148409 397644742 /nfs/dbraw/zinc/64/47/42/397644742.db2.gz YHLKSQQAIYKRRD-UKTHLTGXSA-N 0 0 291.782 3.335 50 10 CGCARN O=C1N=C(Nc2ccccc2)SC1=Cc1cccnc1 ZINC000005814080 170142311 /nfs/dbraw/zinc/14/23/11/170142311.db2.gz VWVWQJURZYZUEM-UKTHLTGXSA-N 0 0 281.340 3.164 50 10 CGCARN Cc1ccc(Cl)cc1NC(=S)NCc1cccn1C ZINC000008683062 170345379 /nfs/dbraw/zinc/34/53/79/170345379.db2.gz DUEUGUALDSETON-UHFFFAOYSA-N 0 0 293.823 3.474 50 10 CGCARN COc1ccccc1/C=C1\SC(=S)N(C(C)C)C1=O ZINC000005049947 278045448 /nfs/dbraw/zinc/04/54/48/278045448.db2.gz MDVXWEBTRNKWFR-WQLSENKSSA-N 0 0 293.413 3.305 50 10 CGCARN Clc1cccc(/N=N/N2CCOCC2)c1Cl ZINC000018119649 279294280 /nfs/dbraw/zinc/29/42/80/279294280.db2.gz KIZLBDPJRYJKAF-BUHFOSPRSA-N 0 0 260.124 3.324 50 10 CGCARN