smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)C1=CSC(c2ccc(C(F)(F)F)cc2)C1=O ZINC000090759375 180037350 /nfs/dbraw/zinc/03/73/50/180037350.db2.gz UMEXFNQDSIYYCW-UHFFFAOYSA-N 0 0 286.274 4.342 10 10 CICERN Cc1cc(N)ccc1NN=C1C=C(C)C(=O)C(C)=C1 ZINC000005419596 170097234 /nfs/dbraw/zinc/09/72/34/170097234.db2.gz VTXAUAWERGJJFS-ISLYRVAYSA-N 0 0 255.321 4.315 10 10 CICERN COc1ccc(NN=C2C=C(Cl)C=CC2=O)cc1 ZINC000006468962 170203159 /nfs/dbraw/zinc/20/31/59/170203159.db2.gz VYICEQPNZGXXIG-FOCLMDBBSA-N 0 0 262.696 4.470 10 10 CICERN COc1cccc(NN=C2C=C(Cl)C=CC2=O)c1 ZINC000006470534 170203314 /nfs/dbraw/zinc/20/33/14/170203314.db2.gz BTGOGKHWIMCKFK-FOCLMDBBSA-N 0 0 262.696 4.470 10 10 CICERN Cc1ccc(C)n1-c1ccc(Br)cc1C ZINC000008413353 170335480 /nfs/dbraw/zinc/33/54/80/170335480.db2.gz HIFDPOAMVXAXNX-UHFFFAOYSA-N 0 0 264.166 4.165 10 10 CICERN Nc1ccc(Nc2ccc(Cl)c(Cl)c2)cc1 ZINC000008418859 170335619 /nfs/dbraw/zinc/33/56/19/170335619.db2.gz JFAKBFXKEHIBOX-UHFFFAOYSA-N 0 0 253.132 4.319 10 10 CICERN O=C1c2ccccc2-c2nnc(-c3ccccc3Cl)cc21 ZINC000013743556 170586725 /nfs/dbraw/zinc/58/67/25/170586725.db2.gz RWYGXPUJCNREAR-UHFFFAOYSA-N 0 0 292.725 4.008 10 10 CICERN COc1cccc2c1N[C@@H](c1ccccc1O)[C@@H]1CC=C[C@H]21 ZINC000014474149 170635509 /nfs/dbraw/zinc/63/55/09/170635509.db2.gz GQQBDVGNXWFPKJ-VEVIJQCQSA-N 0 0 293.366 4.227 10 10 CICERN Oc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccccc1)N2 ZINC000014551165 170637135 /nfs/dbraw/zinc/63/71/35/170637135.db2.gz GFFJFQCBUHYZLJ-MPGHIAIKSA-N 0 0 263.340 4.219 10 10 CICERN C[C@H](Nc1ccc(C(F)(F)F)cc1)c1ccc(O)cc1O ZINC000019909876 170921264 /nfs/dbraw/zinc/92/12/64/170921264.db2.gz PYMYTVAGIJLXGX-VIFPVBQESA-N 0 0 297.276 4.290 10 10 CICERN C[C@@H]1CCC[C@H](Nc2c(N)cccc2Cl)[C@@H]1C ZINC000020383422 171174701 /nfs/dbraw/zinc/17/47/01/171174701.db2.gz RFFVOEIRYKHKGO-BREBYQMCSA-N 0 0 252.789 4.159 10 10 CICERN C[C@H](Nc1cccc(Cl)c1F)c1cc(O)ccc1O ZINC000020472296 171215288 /nfs/dbraw/zinc/21/52/88/171215288.db2.gz GIZUBCUXLXZZOW-QMMMGPOBSA-N 0 0 281.714 4.063 10 10 CICERN CC(C)c1ccc(COCc2ccc(N)cc2)cc1 ZINC000020475698 171220020 /nfs/dbraw/zinc/22/00/20/171220020.db2.gz BGVNLBNGPNFFEC-UHFFFAOYSA-N 0 0 255.361 4.109 10 10 CICERN COc1cccc2c1N[C@H](c1ccccc1O)[C@H]1CC=C[C@@H]21 ZINC000020707076 171269893 /nfs/dbraw/zinc/26/98/93/171269893.db2.gz GQQBDVGNXWFPKJ-VBHSOAQHSA-N 0 0 293.366 4.227 10 10 CICERN O=[N+]([O-])c1cccc2c1N[C@H](c1cccs1)[C@@H]1CC=C[C@@H]21 ZINC000020752689 171271683 /nfs/dbraw/zinc/27/16/83/171271683.db2.gz WWFHMEUGDLWJSV-IETSOEAISA-N 0 0 298.367 4.483 10 10 CICERN Nc1ccc(Cn2c3ccccc3c3ccccc32)cc1 ZINC000021815634 171331938 /nfs/dbraw/zinc/33/19/38/171331938.db2.gz WYMKYZDUDDEAKQ-UHFFFAOYSA-N 0 0 272.351 4.425 10 10 CICERN CN(Cc1ccc(N)cc1)Cc1ccc(Cl)cc1Cl ZINC000035360426 172151833 /nfs/dbraw/zinc/15/18/33/172151833.db2.gz DTUOFEVJKMJIHW-UHFFFAOYSA-N 0 0 295.213 4.208 10 10 CICERN Nc1ccc(NC(=O)Nc2cc(Cl)ccc2Cl)cc1 ZINC000035407585 172178336 /nfs/dbraw/zinc/17/83/36/172178336.db2.gz HWTZPHBLURTQAD-UHFFFAOYSA-N 0 0 296.157 4.220 10 10 CICERN CC(C)c1ccc(C(=O)[C@@H](C)Oc2ccc(N)cc2)cc1 ZINC000040353721 174245311 /nfs/dbraw/zinc/24/53/11/174245311.db2.gz JWFLWMJLOCWQMI-CYBMUJFWSA-N 0 0 283.371 4.042 10 10 CICERN Cc1ccc(O)c(CNc2ccccc2C(C)C)c1 ZINC000071403833 176155555 /nfs/dbraw/zinc/15/55/55/176155555.db2.gz MIQMTRMSCSDDPA-UHFFFAOYSA-N 0 0 255.361 4.436 10 10 CICERN CCc1cccc(C)c1NCc1cc(C)ccc1O ZINC000071408048 176156867 /nfs/dbraw/zinc/15/68/67/176156867.db2.gz CQOKWZUUJCWQLY-UHFFFAOYSA-N 0 0 255.361 4.184 10 10 CICERN CSc1ccc([C@H](C)[NH2+]Cc2cccc(F)c2[O-])cc1 ZINC000164968824 331305398 /nfs/dbraw/zinc/30/53/98/331305398.db2.gz CZYJHPVUGXKPJS-NSHDSACASA-N 0 0 291.391 4.104 10 10 CICERN C[C@@H]([NH2+][C@@H](C)c1ccc(F)cc1[O-])c1cccs1 ZINC000062745248 525608607 /nfs/dbraw/zinc/60/86/07/525608607.db2.gz YBHJHSHAJNUUDD-VHSXEESVSA-N 0 0 265.353 4.005 10 10 CICERN CCN(CC)c1ccc(-c2nc3cc(N)cc(C)c3o2)cc1 ZINC000226268882 567039021 /nfs/dbraw/zinc/03/90/21/567039021.db2.gz UPOJJGSUNHTBDL-UHFFFAOYSA-N 0 0 295.386 4.232 10 10 CICERN COc1cc(-c2ccccc2)c(O)c(O)c1-c1ccccc1 ZINC000100304691 185711025 /nfs/dbraw/zinc/71/10/25/185711025.db2.gz HMCUGCPHZLJKMS-UHFFFAOYSA-N 0 0 292.334 4.440 10 10 in-vitro CICERN Nc1ccc(NC(=O)Nc2cccc(Cl)c2Cl)cc1 ZINC000035408007 184537568 /nfs/dbraw/zinc/53/75/68/184537568.db2.gz XCKBYHBPACBTAF-UHFFFAOYSA-N 0 0 296.157 4.220 10 10 CICERN CCN(CCO)c1ccc(/N=N\c2ccccc2)c(C)c1 ZINC000005139568 170070576 /nfs/dbraw/zinc/07/05/76/170070576.db2.gz WWWQBYPZQKGTLA-HNENSFHCSA-N 0 0 283.375 4.229 10 10 CICERN O=[N+]([O-])c1cccc2c1N[C@@H](c1ccccc1)[C@@H]1CC=C[C@H]21 ZINC000005332023 170086567 /nfs/dbraw/zinc/08/65/67/170086567.db2.gz QJIVRVQJJOTRKJ-VBQJREDUSA-N 0 0 292.338 4.421 10 10 CICERN CC(=O)c1ccc(NN=C2C=C(C)C=CC2=O)cc1 ZINC000005681270 170127893 /nfs/dbraw/zinc/12/78/93/170127893.db2.gz GNIPJDMMDYYSAY-WUKNDPDISA-N 0 0 254.289 4.319 10 10 CICERN Cc1ccc([N+](=O)[O-])cc1NN=C1C=C(C)C=CC1=O ZINC000005681207 170127924 /nfs/dbraw/zinc/12/79/24/170127924.db2.gz CCRGCERECDBZCK-FOCLMDBBSA-N 0 0 271.276 4.333 10 10 CICERN Cc1ccc(O)c(N=Nc2cc([N+](=O)[O-])ccc2F)c1 ZINC000005681210 170128069 /nfs/dbraw/zinc/12/80/69/170128069.db2.gz LZWROUWNXMXTNY-FOCLMDBBSA-N 0 0 275.239 4.163 10 10 CICERN Cc1cc(-c2cn3ccccc3n2)c(C)n1-c1ccccc1 ZINC000006314969 170190574 /nfs/dbraw/zinc/19/05/74/170190574.db2.gz UZOHJIIAGGAUBX-UHFFFAOYSA-N 0 0 287.366 4.409 10 10 CICERN Nc1ccc(Nc2ccc(Br)c(Cl)c2)cc1 ZINC000008418857 170335584 /nfs/dbraw/zinc/33/55/84/170335584.db2.gz JTFQMQWCFMOHOP-UHFFFAOYSA-N 0 0 297.583 4.428 10 10 CICERN Nc1ccc(Nc2cccc(Cl)c2Cl)cc1 ZINC000008418005 170335733 /nfs/dbraw/zinc/33/57/33/170335733.db2.gz IOFPWCLWNLTJNE-UHFFFAOYSA-N 0 0 253.132 4.319 10 10 CICERN CCN(CC)c1ccc(CNc2cccc(C)c2)cc1 ZINC000008701747 170347090 /nfs/dbraw/zinc/34/70/90/170347090.db2.gz IMVDPNJKNHGPMM-UHFFFAOYSA-N 0 0 268.404 4.453 10 10 CICERN COc1cc([C@H]2Nc3ccccc3[C@H]3C=CC[C@H]32)ccc1O ZINC000014458876 170634725 /nfs/dbraw/zinc/63/47/25/170634725.db2.gz IJFDCUSDMGWPOT-ZXYWRSMDSA-N 0 0 293.366 4.227 10 10 CICERN COc1ccccc1[C@@H]1Nc2ccc(O)cc2[C@H]2C=CC[C@H]21 ZINC000014545882 170636844 /nfs/dbraw/zinc/63/68/44/170636844.db2.gz KRBGIZPQGCVAKF-IQUTYRLHSA-N 0 0 293.366 4.227 10 10 CICERN COc1ccc(O)c([C@H](C)Nc2ccccc2Cl)c1 ZINC000019942687 170934796 /nfs/dbraw/zinc/93/47/96/170934796.db2.gz ONFVOCRNBBHTDY-JTQLQIEISA-N 0 0 277.751 4.227 10 10 CICERN CN(C)c1ccc(CNc2cccc3c2CCCC3)cc1 ZINC000020024067 170971942 /nfs/dbraw/zinc/97/19/42/170971942.db2.gz SRLOHQZSODXFGC-UHFFFAOYSA-N 0 0 280.415 4.244 10 10 CICERN Nc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccc(F)cc1)N2 ZINC000020130721 171019381 /nfs/dbraw/zinc/01/93/81/171019381.db2.gz CWKYUXIKLTTXIO-MPGHIAIKSA-N 0 0 280.346 4.234 10 10 CICERN Fc1cccc2c1N[C@H](c1cccnc1)[C@@H]1CC=C[C@@H]21 ZINC000020242680 171097132 /nfs/dbraw/zinc/09/71/32/171097132.db2.gz FJJWEFGBLGFZJX-XJKCOSOUSA-N 0 0 266.319 4.047 10 10 CICERN C[C@@H]1CCC[C@@H](Nc2c(N)cccc2Cl)[C@@H]1C ZINC000020383414 171174092 /nfs/dbraw/zinc/17/40/92/171174092.db2.gz RFFVOEIRYKHKGO-GIPNMCIBSA-N 0 0 252.789 4.159 10 10 CICERN COc1cccc2c1N[C@H](c1ccc(O)cc1)[C@@H]1CC=C[C@@H]21 ZINC000020679746 171270042 /nfs/dbraw/zinc/27/00/42/171270042.db2.gz RIMKYMQESHZHFP-IIDMSEBBSA-N 0 0 293.366 4.227 10 10 CICERN Oc1cccc2c1N[C@H](c1ccccc1)[C@H]1CC=C[C@@H]21 ZINC000020757671 171271621 /nfs/dbraw/zinc/27/16/21/171271621.db2.gz IBLQHVNAONQLBG-JKIFEVAISA-N 0 0 263.340 4.219 10 10 CICERN COc1ccc(O)c(CNc2cc(Cl)ccc2Cl)c1 ZINC000021815674 171331941 /nfs/dbraw/zinc/33/19/41/171331941.db2.gz WJUUGZLFOXWCIS-UHFFFAOYSA-N 0 0 298.169 4.320 10 10 CICERN Nc1ccc(CCOc2cc(Cl)ccc2Cl)cc1 ZINC000035677286 172347740 /nfs/dbraw/zinc/34/77/40/172347740.db2.gz HOPXPNXQTIUBGS-UHFFFAOYSA-N 0 0 282.170 4.197 10 10 CICERN Nc1ccc(CCOc2cccc3ccccc32)cc1 ZINC000035677318 172347768 /nfs/dbraw/zinc/34/77/68/172347768.db2.gz MDQSBPLGPAPEOJ-UHFFFAOYSA-N 0 0 263.340 4.044 10 10 CICERN Nc1ccc(CCSc2ccc(Cl)cc2)cc1 ZINC000035677429 172348140 /nfs/dbraw/zinc/34/81/40/172348140.db2.gz XJTALPDWWICZET-UHFFFAOYSA-N 0 0 263.793 4.257 10 10 CICERN Cc1ccc(C(C)C)cc1OCc1ccc(N)cc1 ZINC000038052928 174064736 /nfs/dbraw/zinc/06/47/36/174064736.db2.gz WOKHCVZBWBZBDF-UHFFFAOYSA-N 0 0 255.361 4.280 10 10 CICERN Cc1ccc(O)c(CNc2cccc(Cl)c2F)c1 ZINC000071406897 176156210 /nfs/dbraw/zinc/15/62/10/176156210.db2.gz YXYDIELDFSYSNI-UHFFFAOYSA-N 0 0 265.715 4.105 10 10 CICERN Cc1ccc(O)c(CNc2ccc(Cl)cc2F)c1 ZINC000071407624 176156502 /nfs/dbraw/zinc/15/65/02/176156502.db2.gz FUXJTILRKZNEOG-UHFFFAOYSA-N 0 0 265.715 4.105 10 10 CICERN Cc1cc(C)cc(N[C@@H](C)c2ccc(F)cc2O)c1 ZINC000062744906 524438738 /nfs/dbraw/zinc/43/87/38/524438738.db2.gz XZWNOBPOISTVSF-LBPRGKRZSA-N 0 0 259.324 4.321 10 10 CICERN Oc1ccc(Cl)cc1CNc1cc(F)c(F)cc1F ZINC000061093133 526346932 /nfs/dbraw/zinc/34/69/32/526346932.db2.gz WPNNIEZCNHWNJD-UHFFFAOYSA-N 0 0 287.668 4.075 10 10 CICERN Oc1ccc([C@@H]2Nc3ccccc3[C@@H]3C=CC[C@H]32)cc1 ZINC000013636590 170571038 /nfs/dbraw/zinc/57/10/38/170571038.db2.gz AJPFRSIRAVIPDV-LESCRADOSA-N 0 0 263.340 4.219 10 10 CICERN COc1cc([C@H]2Nc3ccccc3[C@H]3C=CC[C@@H]32)ccc1O ZINC000014458878 170634687 /nfs/dbraw/zinc/63/46/87/170634687.db2.gz IJFDCUSDMGWPOT-FRIZHTMISA-N 0 0 293.366 4.227 10 10 CICERN Nc1ccc(CSc2nc3ccccc3s2)cc1 ZINC000019845931 170894519 /nfs/dbraw/zinc/89/45/19/170894519.db2.gz VDZPTLSLIXTSEK-UHFFFAOYSA-N 0 0 272.398 4.171 10 10 CICERN COc1ccccc1N[C@H]1C[C@H](C)c2c1c(O)ccc2C ZINC000019902056 170914376 /nfs/dbraw/zinc/91/43/76/170914376.db2.gz JDPPYTVVSSBVRD-JSGCOSHPSA-N 0 0 283.371 4.370 10 10 CICERN Cc1cc(Cl)ccc1N[C@H](C)c1ccc(O)cc1O ZINC000020095186 170994618 /nfs/dbraw/zinc/99/46/18/170994618.db2.gz HFNPKSJEMKWRET-SNVBAGLBSA-N 0 0 277.751 4.233 10 10 CICERN CCC(C)(C)c1ccc(Oc2ccc(N)cn2)cc1 ZINC000020278490 171132111 /nfs/dbraw/zinc/13/21/11/171132111.db2.gz ZWZPUNQJXSXYDU-UHFFFAOYSA-N 0 0 256.349 4.144 10 10 CICERN Cc1ccc(C2=NN[C@@H](c3cc(C(C)C)ccc3O)C2)cc1 ZINC000020390333 171179170 /nfs/dbraw/zinc/17/91/70/171179170.db2.gz HNRLDYUIWQKZRO-GOSISDBHSA-N 0 0 294.398 4.263 10 10 CICERN C[C@H](Nc1ccc(F)c(Cl)c1)c1cc(O)ccc1O ZINC000020429828 171195143 /nfs/dbraw/zinc/19/51/43/171195143.db2.gz STPHNFZFIPVYLJ-QMMMGPOBSA-N 0 0 281.714 4.063 10 10 CICERN COc1cccc2c1N[C@H](c1ccccc1O)[C@@H]1CC=C[C@@H]21 ZINC000020707079 171269875 /nfs/dbraw/zinc/26/98/75/171269875.db2.gz GQQBDVGNXWFPKJ-VFVRVIDISA-N 0 0 293.366 4.227 10 10 CICERN C[C@H](Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1O ZINC000035230300 172070720 /nfs/dbraw/zinc/07/07/20/172070720.db2.gz JCBBDFDPTFSFIN-VIFPVBQESA-N 0 0 292.722 4.127 10 10 CICERN Cc1ccc(O)c([C@H](C)Nc2cc(F)cc(F)c2)c1 ZINC000035628706 172307913 /nfs/dbraw/zinc/30/79/13/172307913.db2.gz CWRZYMIBSUQVRA-JTQLQIEISA-N 0 0 263.287 4.152 10 10 CICERN CCOc1ccc2c(c1)nccc2Oc1ccc(N)cc1 ZINC000072237191 176346269 /nfs/dbraw/zinc/34/62/69/176346269.db2.gz SYFWNZWTAIZZEJ-UHFFFAOYSA-N 0 0 280.327 4.008 10 10 CICERN CC[C@H]1CCCC[C@H]1[NH2+][C@@H](C)c1ccc(F)cc1[O-] ZINC000062747009 523063075 /nfs/dbraw/zinc/06/30/75/523063075.db2.gz DMOLHBSBBCTYOT-SLEUVZQESA-N 0 0 265.372 4.151 10 10 CICERN C[C@@H]([NH2+]C1CCCCCCC1)c1ccc(F)cc1[O-] ZINC000062744809 525400024 /nfs/dbraw/zinc/40/00/24/525400024.db2.gz LWBNUHATLVKXQY-GFCCVEGCSA-N 0 0 265.372 4.295 10 10 CICERN C[C@@H]([NH2+][C@@H](C)c1ccc(F)cc1[O-])c1ccc(F)c(F)c1 ZINC000062746271 525608163 /nfs/dbraw/zinc/60/81/63/525608163.db2.gz JNJOBVHUUKICEJ-ZJUUUORDSA-N 0 0 295.304 4.221 10 10 CICERN Nc1ccc(CCn2cc(Cl)c3ccccc32)cc1 ZINC000055310088 527480766 /nfs/dbraw/zinc/48/07/66/527480766.db2.gz OFWVVSXUDXNCBW-UHFFFAOYSA-N 0 0 270.763 4.120 10 10 CICERN Cc1coc2c1C(=O)C(=O)c1ccc3c(C)cccc3c1-2 ZINC000028702248 560091533 /nfs/dbraw/zinc/09/15/33/560091533.db2.gz ONUSCCKLNWURMA-UHFFFAOYSA-N 0 0 276.291 4.096 10 10 biogenic,in-vitro CICERN c1ccn(-c2ccc(-c3nc4ccccc4o3)cc2)c1 ZINC000226281056 567040968 /nfs/dbraw/zinc/04/09/68/567040968.db2.gz CNXAMLPQQWXPNH-UHFFFAOYSA-N 0 0 260.296 4.286 10 10 CICERN Cc1[nH]c2nc(=O)sc-2c(C)c1N=Nc1ccccc1 ZINC000089229838 179758350 /nfs/dbraw/zinc/75/83/50/179758350.db2.gz DXCKYQTYXQECHF-ISLYRVAYSA-N 0 0 284.344 4.017 10 10 CICERN Nc1ccc(Nc2ccc(Cl)cc2Cl)cc1 ZINC000008418897 170335742 /nfs/dbraw/zinc/33/57/42/170335742.db2.gz JSUGSZIQAAEMTK-UHFFFAOYSA-N 0 0 253.132 4.319 10 10 CICERN Oc1ccc([C@@H]2Nc3ccc(F)cc3[C@H]3C=CC[C@H]32)cc1 ZINC000013636684 170570870 /nfs/dbraw/zinc/57/08/70/170570870.db2.gz NIFDVXMNALYITQ-DAYGRLMNSA-N 0 0 281.330 4.358 10 10 CICERN Oc1ccc([C@H]2Nc3c(F)cccc3[C@H]3C=CC[C@@H]32)c(O)c1 ZINC000013639968 170571421 /nfs/dbraw/zinc/57/14/21/170571421.db2.gz RYLJKSDLZDVAJT-PRXAMGSTSA-N 0 0 297.329 4.063 10 10 CICERN COc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccc1O)N2 ZINC000014473820 170635530 /nfs/dbraw/zinc/63/55/30/170635530.db2.gz SAKQMYRZCDIQSQ-BIENJYKASA-N 0 0 293.366 4.227 10 10 CICERN CCNC(=S)Nc1ccc(/N=N/c2ccccc2)cc1 ZINC000018209412 170748108 /nfs/dbraw/zinc/74/81/08/170748108.db2.gz XQZZZAGFODXTIX-VHEBQXMUSA-N 0 0 284.388 4.408 10 10 CICERN Oc1ccc2ccccc2c1CNc1ccc(F)c(F)c1 ZINC000019918149 170926701 /nfs/dbraw/zinc/92/67/01/170926701.db2.gz HWCJJEXWJILSSL-UHFFFAOYSA-N 0 0 285.293 4.436 10 10 CICERN COc1ccc(N=Nc2ccc3[nH]c(=O)sc3c2)cc1 ZINC000020248037 171101265 /nfs/dbraw/zinc/10/12/65/171101265.db2.gz XSEHBLGPMMHHEU-WUKNDPDISA-N 0 0 285.328 4.014 10 10 CICERN Nc1ccc(Oc2ccc(OCc3ccccc3)cc2)nc1 ZINC000020278495 171132199 /nfs/dbraw/zinc/13/21/99/171132199.db2.gz MWKYFKSPFILZES-UHFFFAOYSA-N 0 0 292.338 4.035 10 10 CICERN CC(C)c1ccc(O)c([C@H]2CC(c3cccs3)=NN2)c1 ZINC000020390360 171178663 /nfs/dbraw/zinc/17/86/63/171178663.db2.gz ULFDIXUALVOWMB-CYBMUJFWSA-N 0 0 286.400 4.016 10 10 CICERN Nc1ccc(Nc2cc(Cl)cc(Cl)c2)cc1 ZINC000020585282 171258680 /nfs/dbraw/zinc/25/86/80/171258680.db2.gz KUIALKVTDWGSAH-UHFFFAOYSA-N 0 0 253.132 4.319 10 10 CICERN CC1CCC([NH2+]Cc2cc(Cl)cc(Cl)c2[O-])CC1 ZINC000021012716 171288472 /nfs/dbraw/zinc/28/84/72/171288472.db2.gz ZAPZYKRFDNNSAI-UHFFFAOYSA-N 0 0 288.218 4.367 10 10 CICERN CN(C)c1ccc(CNc2ccc(C(F)(F)F)cc2)cc1 ZINC000021518207 171314591 /nfs/dbraw/zinc/31/45/91/171314591.db2.gz UJXXUUGRIHLCPF-UHFFFAOYSA-N 0 0 294.320 4.384 10 10 CICERN Cc1ccc(C)c(SCCc2ccc(N)cc2)c1 ZINC000035677461 172347721 /nfs/dbraw/zinc/34/77/21/172347721.db2.gz ZDLCTKXISGYATA-UHFFFAOYSA-N 0 0 257.402 4.220 10 10 CICERN CC(C)c1ccccc1OCCc1ccc(N)cc1 ZINC000035677324 172347998 /nfs/dbraw/zinc/34/79/98/172347998.db2.gz RNKIAYXRTFQZEY-UHFFFAOYSA-N 0 0 255.361 4.014 10 10 CICERN Nc1ccc(CCOc2ccc3ccccc3c2)cc1 ZINC000035677321 172348005 /nfs/dbraw/zinc/34/80/05/172348005.db2.gz ZJRSADQTSFDLCO-UHFFFAOYSA-N 0 0 263.340 4.044 10 10 CICERN Nc1ccc(CCSc2ccccc2Cl)cc1 ZINC000035677441 172348041 /nfs/dbraw/zinc/34/80/41/172348041.db2.gz ZUNULOGAPPHSJO-UHFFFAOYSA-N 0 0 263.793 4.257 10 10 CICERN CC[C@@H]1CCCC[C@H]1[NH2+][C@@H](C)c1ccc(F)cc1[O-] ZINC000062747008 523223757 /nfs/dbraw/zinc/22/37/57/523223757.db2.gz DMOLHBSBBCTYOT-YWPYICTPSA-N 0 0 265.372 4.151 10 10 CICERN Cc1cc(C)cc(N[C@H](C)c2ccc(F)cc2O)c1 ZINC000062744907 524437935 /nfs/dbraw/zinc/43/79/35/524437935.db2.gz XZWNOBPOISTVSF-GFCCVEGCSA-N 0 0 259.324 4.321 10 10 CICERN Cc1ccc2oc(-c3ccc(-n4cccc4)cc3O)nc2c1 ZINC000226281896 567040386 /nfs/dbraw/zinc/04/03/86/567040386.db2.gz LREZCHQDYRSTMK-UHFFFAOYSA-N 0 0 290.322 4.300 10 10 CICERN Cc1cc2sc(Cc3ccc(N)cc3)nc2c(C)c1 ZINC000073635469 567893032 /nfs/dbraw/zinc/89/30/32/567893032.db2.gz NEPBNHKNEOIMBM-UHFFFAOYSA-N 0 0 268.385 4.086 10 10 CICERN CCC[C@@H](C)c1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000059970497 570380714 /nfs/dbraw/zinc/38/07/14/570380714.db2.gz IFHQWLHVCATXGU-GFCCVEGCSA-N 0 0 278.351 4.366 10 10 CICERN Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1C=CCC2(C)C ZINC000006072082 170173996 /nfs/dbraw/zinc/17/39/96/170173996.db2.gz PURTYNPVRFEUEN-UHFFFAOYSA-N 0 0 292.334 4.329 10 10 biogenic,in-vitro CICERN CCN(CC)c1ccc(CNc2ccccc2C)cc1 ZINC000008701743 170346968 /nfs/dbraw/zinc/34/69/68/170346968.db2.gz GGPBCEBTJWYVOW-UHFFFAOYSA-N 0 0 268.404 4.453 10 10 CICERN CCOc1cccc2c1N[C@H](c1cccnc1)[C@@H]1CC=C[C@H]21 ZINC000014547351 170636802 /nfs/dbraw/zinc/63/68/02/170636802.db2.gz TUUCFKJXGNUJLW-HDMKZQKVSA-N 0 0 292.382 4.307 10 10 CICERN CN(C)c1ccc(CNc2cccc(Cl)c2F)cc1 ZINC000020472483 171216103 /nfs/dbraw/zinc/21/61/03/171216103.db2.gz YBJIYUUPWCMMRW-UHFFFAOYSA-N 0 0 278.758 4.157 10 10 CICERN CN(Cc1ccc(Cl)c(Cl)c1)c1ccc(N)cc1 ZINC000020521725 171235253 /nfs/dbraw/zinc/23/52/53/171235253.db2.gz LXOYCSZVEAJBEL-UHFFFAOYSA-N 0 0 281.186 4.212 10 10 CICERN Cc1ccc([C@H](C)Nc2cc(C)cc(C)c2)c(O)c1 ZINC000021515542 171311756 /nfs/dbraw/zinc/31/17/56/171311756.db2.gz OXSLDZDPOGQGOS-AWEZNQCLSA-N 0 0 255.361 4.491 10 10 CICERN Nc1ccc(OC(c2ccccc2)c2ccccc2)cc1 ZINC000031897721 171656182 /nfs/dbraw/zinc/65/61/82/171656182.db2.gz NAOPJRFYDVWPEZ-UHFFFAOYSA-N 0 0 275.351 4.437 10 10 CICERN CC(C)c1cccc(OCCc2ccc(N)cc2)c1 ZINC000035677291 172348128 /nfs/dbraw/zinc/34/81/28/172348128.db2.gz FAIPREBUHCPRSA-UHFFFAOYSA-N 0 0 255.361 4.014 10 10 CICERN CC(C)C[C@@H](C)[NH2+]Cc1cc(Cl)cc(Cl)c1[O-] ZINC000037261047 173070573 /nfs/dbraw/zinc/07/05/73/173070573.db2.gz VMUWYWCDUHSTGF-SECBINFHSA-N 0 0 276.207 4.223 10 10 CICERN Cc1ccc(C(C)C)cc1OCCc1ccc(N)cc1 ZINC000038052939 174064712 /nfs/dbraw/zinc/06/47/12/174064712.db2.gz QWCOIJZEVBEDMZ-UHFFFAOYSA-N 0 0 269.388 4.322 10 10 CICERN CC(C)[C@H]([NH2+]Cc1cccc(F)c1[O-])c1ccccc1 ZINC000164961174 331305530 /nfs/dbraw/zinc/30/55/30/331305530.db2.gz FAWHSCPXUTUTGJ-INIZCTEOSA-N 0 0 273.351 4.018 10 10 CICERN CSc1ccc([C@@H](C)[NH2+]Cc2cccc(F)c2[O-])cc1 ZINC000164968969 331305542 /nfs/dbraw/zinc/30/55/42/331305542.db2.gz CZYJHPVUGXKPJS-LLVKDONJSA-N 0 0 291.391 4.104 10 10 CICERN CCCCCN(C(=O)Cc1ccc(N)cc1)[C@H](C)CCC ZINC000236744270 520141182 /nfs/dbraw/zinc/14/11/82/520141182.db2.gz CBHHMMAGVNEQOK-OAHLLOKOSA-N 0 0 290.451 4.019 10 10 CICERN Oc1cc(-n2cccc2)ccc1-c1nc2ccccc2s1 ZINC000226281852 567040300 /nfs/dbraw/zinc/04/03/00/567040300.db2.gz HGRMNLYTGXBEOF-UHFFFAOYSA-N 0 0 292.363 4.460 10 10 CICERN CCC[C@H](C)c1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000059970498 570381283 /nfs/dbraw/zinc/38/12/83/570381283.db2.gz IFHQWLHVCATXGU-LBPRGKRZSA-N 0 0 278.351 4.366 10 10 CICERN Nc1ccc(COc2cc(Cl)cc(Cl)c2)cc1 ZINC000011804829 170443211 /nfs/dbraw/zinc/44/32/11/170443211.db2.gz HSQGDTKWNXIWGM-UHFFFAOYSA-N 0 0 268.143 4.155 10 10 CICERN Oc1ccc([C@@H]2Nc3ccccc3[C@@H]3C=CC[C@@H]32)cc1 ZINC000013636582 170570830 /nfs/dbraw/zinc/57/08/30/170570830.db2.gz AJPFRSIRAVIPDV-ZVZYQTTQSA-N 0 0 263.340 4.219 10 10 CICERN COc1ccccc1[C@@H]1Nc2c(O)cccc2[C@H]2C=CC[C@@H]21 ZINC000014546019 170636421 /nfs/dbraw/zinc/63/64/21/170636421.db2.gz JDACPLLQOSGMKC-ZJNRKIDTSA-N 0 0 293.366 4.227 10 10 CICERN Fc1cccc2c1N[C@@H](c1cccnc1)[C@H]1CC=C[C@H]21 ZINC000014547363 170636491 /nfs/dbraw/zinc/63/64/91/170636491.db2.gz FJJWEFGBLGFZJX-XEZPLFJOSA-N 0 0 266.319 4.047 10 10 CICERN C[C@H](Nc1cccc2c1CCCC2)c1ccccc1O ZINC000019906196 170918329 /nfs/dbraw/zinc/91/83/29/170918329.db2.gz HEZRRVSPRAUJMM-ZDUSSCGKSA-N 0 0 267.372 4.444 10 10 CICERN Oc1ccc(CNc2ccc(Cl)c(Cl)c2)cc1O ZINC000019913553 170923960 /nfs/dbraw/zinc/92/39/60/170923960.db2.gz HTQAUYOGYMLDMB-UHFFFAOYSA-N 0 0 284.142 4.017 10 10 CICERN Cc1cc(Cl)ccc1N[C@@H](C)c1ccc(O)cc1O ZINC000020095188 170994740 /nfs/dbraw/zinc/99/47/40/170994740.db2.gz HFNPKSJEMKWRET-JTQLQIEISA-N 0 0 277.751 4.233 10 10 CICERN Nc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1ccccc1)N2 ZINC000020130656 171019498 /nfs/dbraw/zinc/01/94/98/171019498.db2.gz TYPNMGOVFQIUNI-RLFYNMQTSA-N 0 0 262.356 4.095 10 10 CICERN Nc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccccc1)N2 ZINC000020130654 171019704 /nfs/dbraw/zinc/01/97/04/171019704.db2.gz TYPNMGOVFQIUNI-MPGHIAIKSA-N 0 0 262.356 4.095 10 10 CICERN Nc1cccc(Cl)c1NC1CCCCCCC1 ZINC000020382795 171173182 /nfs/dbraw/zinc/17/31/82/171173182.db2.gz PMXQSBYBYZVZMW-UHFFFAOYSA-N 0 0 252.789 4.447 10 10 CICERN Cc1ccc([C@@H](C)Nc2ccc(C)c(C)c2)c(O)c1 ZINC000020548310 171245559 /nfs/dbraw/zinc/24/55/59/171245559.db2.gz RDONJVOGXWMFEH-CQSZACIVSA-N 0 0 255.361 4.491 10 10 CICERN Oc1cccc2c1N[C@H](c1ccc(F)cc1)[C@@H]1CC=C[C@@H]21 ZINC000020754275 171271831 /nfs/dbraw/zinc/27/18/31/171271831.db2.gz TUCWOHMSGKSYMP-CKEIUWERSA-N 0 0 281.330 4.358 10 10 CICERN Oc1ccccc1CNc1cccc(Cl)c1Cl ZINC000021044591 171294234 /nfs/dbraw/zinc/29/42/34/171294234.db2.gz BOTZPBGKAFJOBN-UHFFFAOYSA-N 0 0 268.143 4.311 10 10 CICERN CCN(Cc1ccc(N)cc1)c1cccc2ccccc21 ZINC000021515978 171312551 /nfs/dbraw/zinc/31/25/51/171312551.db2.gz CJPWIWOAHLIJSI-UHFFFAOYSA-N 0 0 276.383 4.449 10 10 CICERN Nc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 ZINC000022145020 171356333 /nfs/dbraw/zinc/35/63/33/171356333.db2.gz AUEGVMRBTMHWIV-UHFFFAOYSA-N 0 0 296.157 4.220 10 10 CICERN CC(C)(C)c1ccc(NC(=O)Nc2ccc(N)cc2)cc1 ZINC000035407659 172178266 /nfs/dbraw/zinc/17/82/66/172178266.db2.gz CLFIVBFSZQDKNL-UHFFFAOYSA-N 0 0 283.375 4.210 10 10 CICERN C[C@H]([NH2+]Cc1cc(Cl)cc(Cl)c1[O-])c1ccco1 ZINC000035738846 172392657 /nfs/dbraw/zinc/39/26/57/172392657.db2.gz XMHWJTSTNZXAMJ-QMMMGPOBSA-N 0 0 286.158 4.143 10 10 CICERN Nc1ccc(Cc2nc3cccc(Cl)c3s2)cc1 ZINC000037206013 173027387 /nfs/dbraw/zinc/02/73/87/173027387.db2.gz JASLRWJRMMIKOI-UHFFFAOYSA-N 0 0 274.776 4.123 10 10 CICERN CN(C)c1ccc(N=Nc2cccc3c[nH]nc32)cc1 ZINC000255992026 190000211 /nfs/dbraw/zinc/00/02/11/190000211.db2.gz OGGAAAAORHKNAV-UHFFFAOYSA-N 0 0 265.320 4.044 10 10 CICERN CC1=CC(=NNc2ccc([N+](=O)[O-])cc2)C(=O)C=C1 ZINC000005379820 170091744 /nfs/dbraw/zinc/09/17/44/170091744.db2.gz MRVCDXLZJHUNGI-CCEZHUSRSA-N 0 0 257.249 4.024 10 10 CICERN Cc1ccc(Cl)cc1NCc1ccc(N(C)C)cc1 ZINC000008701807 170347001 /nfs/dbraw/zinc/34/70/01/170347001.db2.gz BQHOMQKNMWQUME-UHFFFAOYSA-N 0 0 274.795 4.327 10 10 CICERN COc1ccc([C@H]2Nc3c(O)cccc3[C@H]3C=CC[C@H]32)cc1 ZINC000013635073 170570973 /nfs/dbraw/zinc/57/09/73/170570973.db2.gz BDWAMQJVWHYRHU-HDMKZQKVSA-N 0 0 293.366 4.227 10 10 CICERN Oc1ccccc1[C@H]1Nc2c(F)cccc2[C@H]2C=CC[C@@H]21 ZINC000014474177 170635550 /nfs/dbraw/zinc/63/55/50/170635550.db2.gz KGZNQJSESQKLLG-PRXAMGSTSA-N 0 0 281.330 4.358 10 10 CICERN C[C@@H](Nc1cccnc1)c1ccc2ccccc2c1O ZINC000019884263 170909064 /nfs/dbraw/zinc/90/90/64/170909064.db2.gz LXMJZBDXVKCNJC-GFCCVEGCSA-N 0 0 264.328 4.114 10 10 CICERN CC[C@H](C)c1ccccc1OCc1ccc(N)cc1 ZINC000020081148 170986042 /nfs/dbraw/zinc/98/60/42/170986042.db2.gz JZAORTCMWFVYRM-ZDUSSCGKSA-N 0 0 255.361 4.361 10 10 CICERN Cc1ccc([C@H](C)Nc2cc(F)ccc2F)c(O)c1 ZINC000020088239 170988641 /nfs/dbraw/zinc/98/86/41/170988641.db2.gz FBLMLKGDZUAKKD-JTQLQIEISA-N 0 0 263.287 4.152 10 10 CICERN CC(C)c1ccc(O)c([C@@H]2CC(c3cccs3)=NN2)c1 ZINC000020390357 171178874 /nfs/dbraw/zinc/17/88/74/171178874.db2.gz ULFDIXUALVOWMB-ZDUSSCGKSA-N 0 0 286.400 4.016 10 10 CICERN C[C@H](Nc1cccc(Cl)c1F)c1ccccc1O ZINC000020472373 171214949 /nfs/dbraw/zinc/21/49/49/171214949.db2.gz JDWIPWSCUOBZLZ-VIFPVBQESA-N 0 0 265.715 4.358 10 10 CICERN C[C@@H](Nc1cccc(Cl)c1F)c1cc(O)ccc1O ZINC000020472294 171215262 /nfs/dbraw/zinc/21/52/62/171215262.db2.gz GIZUBCUXLXZZOW-MRVPVSSYSA-N 0 0 281.714 4.063 10 10 CICERN Cc1ccc(Oc2ccc(N)cn2)c(C(C)(C)C)c1 ZINC000020548864 171245942 /nfs/dbraw/zinc/24/59/42/171245942.db2.gz USXFZWAZNPXDOD-UHFFFAOYSA-N 0 0 256.349 4.062 10 10 CICERN C[C@@H](Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1O ZINC000035230302 172070964 /nfs/dbraw/zinc/07/09/64/172070964.db2.gz JCBBDFDPTFSFIN-SECBINFHSA-N 0 0 292.722 4.127 10 10 CICERN CCc1cccc(CC)c1NC(=O)Nc1ccc(N)cc1 ZINC000035407639 172178262 /nfs/dbraw/zinc/17/82/62/172178262.db2.gz BNGDARFZWYJZCN-UHFFFAOYSA-N 0 0 283.375 4.038 10 10 CICERN O=C1NC(=S)C(=Cc2ccc(-c3ccccc3)o2)S1 ZINC000035517046 172243085 /nfs/dbraw/zinc/24/30/85/172243085.db2.gz MEOXUJXVEXAWJX-WQLSENKSSA-N 0 0 287.365 4.071 10 10 CICERN C[C@@H]([NH2+]Cc1cc(Cl)cc(Cl)c1[O-])c1ccco1 ZINC000035738847 172392372 /nfs/dbraw/zinc/39/23/72/172392372.db2.gz XMHWJTSTNZXAMJ-MRVPVSSYSA-N 0 0 286.158 4.143 10 10 CICERN CC(C)(C)c1ccc(CNc2ccc(O)cc2)cc1 ZINC000037131797 172974772 /nfs/dbraw/zinc/97/47/72/172974772.db2.gz CGXPJKHZYYDXPV-UHFFFAOYSA-N 0 0 255.361 4.302 10 10 CICERN CC(C)C[C@H](C)[NH2+]Cc1cc(Cl)cc(Cl)c1[O-] ZINC000037261049 173070886 /nfs/dbraw/zinc/07/08/86/173070886.db2.gz VMUWYWCDUHSTGF-VIFPVBQESA-N 0 0 276.207 4.223 10 10 CICERN Nc1ccc(OCc2csc(-c3ccsc3)n2)cc1 ZINC000038055531 174066996 /nfs/dbraw/zinc/06/69/96/174066996.db2.gz YZASRAYHAMDAGA-UHFFFAOYSA-N 0 0 288.397 4.033 10 10 CICERN Cc1ccc(O)c(CNc2ccc(F)c(Cl)c2)c1 ZINC000071406884 176156199 /nfs/dbraw/zinc/15/61/99/176156199.db2.gz QETPHUAYWIMEAB-UHFFFAOYSA-N 0 0 265.715 4.105 10 10 CICERN Cc1ccc(O)c(CNc2ccc(Cl)c(F)c2)c1 ZINC000071407654 176156417 /nfs/dbraw/zinc/15/64/17/176156417.db2.gz QOQJNWDSNUGRPU-UHFFFAOYSA-N 0 0 265.715 4.105 10 10 CICERN CC[C@H]1CCCC[C@@H]1[NH2+][C@@H](C)c1ccc(F)cc1[O-] ZINC000062747007 523044961 /nfs/dbraw/zinc/04/49/61/523044961.db2.gz DMOLHBSBBCTYOT-HUBLWGQQSA-N 0 0 265.372 4.151 10 10 CICERN COc1ccc(O)c([C@@H](C)Nc2ccccc2SC)c1 ZINC000036957389 524770159 /nfs/dbraw/zinc/77/01/59/524770159.db2.gz MSHGOTTZDQVEHC-LLVKDONJSA-N 0 0 289.400 4.296 10 10 CICERN C[C@@H]([NH2+][C@@H](C)c1ccc(F)c(F)c1)c1ccc(F)cc1[O-] ZINC000062746272 525606355 /nfs/dbraw/zinc/60/63/55/525606355.db2.gz JNJOBVHUUKICEJ-VHSXEESVSA-N 0 0 295.304 4.221 10 10 CICERN C[C@@H]([NH2+][C@H](C)c1ccc(F)cc1[O-])c1cccs1 ZINC000062745249 525660445 /nfs/dbraw/zinc/66/04/45/525660445.db2.gz YBHJHSHAJNUUDD-NXEZZACHSA-N 0 0 265.353 4.005 10 10 CICERN CC(C)=CCCc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000005409389 290875644 /nfs/dbraw/zinc/87/56/44/290875644.db2.gz NQVBCGTZRWHVSY-UHFFFAOYSA-N 0 0 290.362 4.361 10 10 endogenous,in-man CICERN C[C@@H](Nc1ccccc1C(F)(F)F)c1ccc(O)cc1O ZINC000019905213 170916990 /nfs/dbraw/zinc/91/69/90/170916990.db2.gz GVNXOQLADNNRHH-SECBINFHSA-N 0 0 297.276 4.290 10 10 CICERN C[C@H](Nc1cccc2c1CCCC2)c1cc(O)ccc1O ZINC000019906213 170918374 /nfs/dbraw/zinc/91/83/74/170918374.db2.gz YWCYKLRQYCJUTN-LBPRGKRZSA-N 0 0 283.371 4.150 10 10 CICERN COc1cccc(CNc2ccccc2C(C)C)c1O ZINC000019907243 170919133 /nfs/dbraw/zinc/91/91/33/170919133.db2.gz QLIOKGFGDXLRAC-UHFFFAOYSA-N 0 0 271.360 4.136 10 10 CICERN COc1ccc(O)c([C@@H](C)Nc2cc(C)cc(C)c2)c1 ZINC000019952915 170940036 /nfs/dbraw/zinc/94/00/36/170940036.db2.gz XZHBOMBTXQHABW-CYBMUJFWSA-N 0 0 271.360 4.191 10 10 CICERN Nc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1ccc(F)cc1)N2 ZINC000020130724 171019631 /nfs/dbraw/zinc/01/96/31/171019631.db2.gz CWKYUXIKLTTXIO-RLFYNMQTSA-N 0 0 280.346 4.234 10 10 CICERN C[C@@H](Nc1ccc2[nH]ccc2c1)c1ccccc1O ZINC000020132454 171020843 /nfs/dbraw/zinc/02/08/43/171020843.db2.gz CXRSVCYJBWRSDV-LLVKDONJSA-N 0 0 252.317 4.047 10 10 CICERN CC(C)c1ccc(O)c([C@H]2CC(c3ccc(F)cc3)=NN2)c1 ZINC000020390342 171179109 /nfs/dbraw/zinc/17/91/09/171179109.db2.gz KIZORGPJLHCWLH-QGZVFWFLSA-N 0 0 298.361 4.093 10 10 CICERN CC(C)c1ccc(CN(C)c2ccc(N)cc2)cc1 ZINC000020475737 171219931 /nfs/dbraw/zinc/21/99/31/171219931.db2.gz GUFUIXFDTWXYTI-UHFFFAOYSA-N 0 0 254.377 4.029 10 10 CICERN Cc1ccc([C@H](C)Nc2ccc(C)c(C)c2)c(O)c1 ZINC000020548311 171245486 /nfs/dbraw/zinc/24/54/86/171245486.db2.gz RDONJVOGXWMFEH-AWEZNQCLSA-N 0 0 255.361 4.491 10 10 CICERN C[C@H](Nc1ccc(F)cc1Cl)c1ccccc1O ZINC000020595106 171263981 /nfs/dbraw/zinc/26/39/81/171263981.db2.gz DKXLWOIBXFGGAB-VIFPVBQESA-N 0 0 265.715 4.358 10 10 CICERN Oc1cccc2c1N[C@H](c1cccs1)[C@H]1CC=C[C@@H]21 ZINC000020752658 171271850 /nfs/dbraw/zinc/27/18/50/171271850.db2.gz PNQKCSKJPRFRID-PKWAYOAASA-N 0 0 269.369 4.280 10 10 CICERN Cc1ccc([C@@H](C)Nc2cc(C)cc(C)c2)c(O)c1 ZINC000021515540 171312010 /nfs/dbraw/zinc/31/20/10/171312010.db2.gz OXSLDZDPOGQGOS-CQSZACIVSA-N 0 0 255.361 4.491 10 10 CICERN CC(C)(C)c1ccc(COc2ccc(N)cc2)cc1 ZINC000021517001 171313464 /nfs/dbraw/zinc/31/34/64/171313464.db2.gz KBCGPUUXSFFZRM-UHFFFAOYSA-N 0 0 255.361 4.145 10 10 CICERN CC(C)c1cccc(NCc2ccc(N(C)C)cc2)c1 ZINC000021816683 171332580 /nfs/dbraw/zinc/33/25/80/171332580.db2.gz RMGIVUIXHWERJX-UHFFFAOYSA-N 0 0 268.404 4.488 10 10 CICERN Nc1ccc(NC(=O)Nc2ccc(Cl)cc2Cl)cc1 ZINC000035407663 172178444 /nfs/dbraw/zinc/17/84/44/172178444.db2.gz YQZGSHFCWQHOHA-UHFFFAOYSA-N 0 0 296.157 4.220 10 10 CICERN Cc1ccc2c(c1)nc(Cc1ccc(N)cc1)n2C(C)C ZINC000037438428 173208516 /nfs/dbraw/zinc/20/85/16/173208516.db2.gz UPFJOGWXJGWVDZ-UHFFFAOYSA-N 0 0 279.387 4.099 10 10 CICERN Cc1nc(-c2ccccc2)sc1COc1ccc(N)cc1 ZINC000039133527 174164226 /nfs/dbraw/zinc/16/42/26/174164226.db2.gz YGQCIKVXSFTJKV-UHFFFAOYSA-N 0 0 296.395 4.280 10 10 CICERN CC[C@@H]([NH2+]Cc1cc(Cl)cc(Cl)c1[O-])C(C)C ZINC000042584984 174807779 /nfs/dbraw/zinc/80/77/79/174807779.db2.gz LUJFJWJROBBPDV-GFCCVEGCSA-N 0 0 276.207 4.223 10 10 CICERN COc1ccc(/N=N\c2c(C)nc3ccccn32)cc1 ZINC000071579852 176206664 /nfs/dbraw/zinc/20/66/64/176206664.db2.gz WYVXCQDMYWYLMD-ZCXUNETKSA-N 0 0 266.304 4.067 10 10 CICERN C[C@H]([NH2+]C1CCCCCCC1)c1ccc(F)cc1[O-] ZINC000062744808 525292766 /nfs/dbraw/zinc/29/27/66/525292766.db2.gz LWBNUHATLVKXQY-LBPRGKRZSA-N 0 0 265.372 4.295 10 10 CICERN Cc1ccccc1[C@H](C)[NH2+][C@@H](C)c1ccc(F)cc1[O-] ZINC000062745029 525416416 /nfs/dbraw/zinc/41/64/16/525416416.db2.gz IGRGSZCSTHZRDD-STQMWFEESA-N 0 0 273.351 4.252 10 10 CICERN C[C@@H]([NH2+][C@@H](C)c1cccs1)c1ccc(F)cc1[O-] ZINC000062745247 525616543 /nfs/dbraw/zinc/61/65/43/525616543.db2.gz YBHJHSHAJNUUDD-ZJUUUORDSA-N 0 0 265.353 4.005 10 10 CICERN C[C@@H]([NH2+][C@H](C)c1ccc(F)cc1[O-])c1ccc(F)c(F)c1 ZINC000062746273 525660650 /nfs/dbraw/zinc/66/06/50/525660650.db2.gz JNJOBVHUUKICEJ-NXEZZACHSA-N 0 0 295.304 4.221 10 10 CICERN COc1ccc(NCc2ccc(N(C)C)cc2)cc1Cl ZINC000000498483 169656876 /nfs/dbraw/zinc/65/68/76/169656876.db2.gz NOZLNRWJHLAYBB-UHFFFAOYSA-N 0 0 290.794 4.027 10 10 CICERN CN(C)c1ccc(N=Nc2cccc3c[nH]nc32)cc1 ZINC000005115372 170067151 /nfs/dbraw/zinc/06/71/51/170067151.db2.gz OGGAAAAORHKNAV-ISLYRVAYSA-N 0 0 265.320 4.044 10 10 CICERN O=[N+]([O-])c1cccc2c1N[C@@H](c1ccccc1)[C@H]1CC=C[C@H]21 ZINC000005332027 170086565 /nfs/dbraw/zinc/08/65/65/170086565.db2.gz QJIVRVQJJOTRKJ-ZQIUZPCESA-N 0 0 292.338 4.421 10 10 CICERN CN(C)c1ccc(-c2ncc(-c3ccccc3)o2)cc1 ZINC000005334466 170086919 /nfs/dbraw/zinc/08/69/19/170086919.db2.gz UTYAVHBVIUGHOZ-UHFFFAOYSA-N 0 0 264.328 4.075 10 10 CICERN CC(C)[C@H](C)c1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000005761363 170137840 /nfs/dbraw/zinc/13/78/40/170137840.db2.gz GCXJNBMVOYFNMN-LBPRGKRZSA-N 0 0 278.351 4.222 10 10 CICERN CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c21 ZINC000005835103 170145529 /nfs/dbraw/zinc/14/55/29/170145529.db2.gz KOSPQEBOSIYFKE-UHFFFAOYSA-N 0 0 281.315 4.118 10 10 CICERN Oc1ccc([C@@H]2Nc3ccccc3[C@H]3C=CC[C@@H]32)cc1 ZINC000013636587 170571154 /nfs/dbraw/zinc/57/11/54/170571154.db2.gz AJPFRSIRAVIPDV-HFTRVMKXSA-N 0 0 263.340 4.219 10 10 CICERN C[C@H](Nc1ccc2[nH]ccc2c1)c1ccccc1O ZINC000020132457 171020790 /nfs/dbraw/zinc/02/07/90/171020790.db2.gz CXRSVCYJBWRSDV-NSHDSACASA-N 0 0 252.317 4.047 10 10 CICERN CN(Cc1ccc(Cl)cc1Cl)c1ccc(N)cc1 ZINC000020374584 171170624 /nfs/dbraw/zinc/17/06/24/171170624.db2.gz BVRKPBIJYUCLBK-UHFFFAOYSA-N 0 0 281.186 4.212 10 10 CICERN Nc1ccc(NCCc2ccc(Cl)cc2Cl)cc1 ZINC000020383233 171173152 /nfs/dbraw/zinc/17/31/52/171173152.db2.gz YUTUUBZTFRWCNV-UHFFFAOYSA-N 0 0 281.186 4.230 10 10 CICERN Nc1ccc(COCc2ccc(Cl)c(Cl)c2)cc1 ZINC000020521697 171235316 /nfs/dbraw/zinc/23/53/16/171235316.db2.gz XMOSFGGTPCDHAB-UHFFFAOYSA-N 0 0 282.170 4.292 10 10 CICERN Nc1ccc(Nc2cc(Cl)ccc2Cl)cc1 ZINC000020584631 171258180 /nfs/dbraw/zinc/25/81/80/171258180.db2.gz QIUOITPOZNSVNV-UHFFFAOYSA-N 0 0 253.132 4.319 10 10 CICERN Nc1ccc(Oc2ccc(Oc3ccccc3)cc2)nc1 ZINC000021787333 171323034 /nfs/dbraw/zinc/32/30/34/171323034.db2.gz FTXIFBOMBHFDMI-UHFFFAOYSA-N 0 0 278.311 4.248 10 10 CICERN CCc1ccc(Oc2ccc(N)cn2)c(C(C)(C)C)c1 ZINC000021813830 171330846 /nfs/dbraw/zinc/33/08/46/171330846.db2.gz KRNLSVKAUQCFJT-UHFFFAOYSA-N 0 0 270.376 4.316 10 10 CICERN Cc1ccc(C)n1-c1ccccc1SC(F)F ZINC000035120972 171990497 /nfs/dbraw/zinc/99/04/97/171990497.db2.gz RUHBODTYMZJEME-UHFFFAOYSA-N 0 0 253.317 4.409 10 10 CICERN Cc1ccc(SCCc2ccc(N)cc2)cc1C ZINC000035677454 172347888 /nfs/dbraw/zinc/34/78/88/172347888.db2.gz TZBPASSPHBRMMD-UHFFFAOYSA-N 0 0 257.402 4.220 10 10 CICERN CCOc1ccc2nccc(Oc3ccc(N)cc3)c2c1 ZINC000072237239 176346319 /nfs/dbraw/zinc/34/63/19/176346319.db2.gz GRTPQNOECVAJHR-UHFFFAOYSA-N 0 0 280.327 4.008 10 10 CICERN COc1cccc(C(=O)/N=N/c2ccc(C)cc2C)c1 ZINC000504815785 330168907 /nfs/dbraw/zinc/16/89/07/330168907.db2.gz PMPJECIAJJWSFQ-ISLYRVAYSA-N 0 0 268.316 4.236 10 10 CICERN Cc1cccc(CNc2ccc(Cl)cc2F)c1O ZINC000083482879 178508419 /nfs/dbraw/zinc/50/84/19/178508419.db2.gz IWFZLRAPVIFQHU-UHFFFAOYSA-N 0 0 265.715 4.105 10 10 CICERN Cc1cccc(CNc2cc(F)ccc2Cl)c1O ZINC000083482909 178508538 /nfs/dbraw/zinc/50/85/38/178508538.db2.gz GJXFGCORSDNPPK-UHFFFAOYSA-N 0 0 265.715 4.105 10 10 CICERN CC(=O)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000005258152 170080365 /nfs/dbraw/zinc/08/03/65/170080365.db2.gz XGSMUJKWMDMXIP-FOCLMDBBSA-N 0 0 269.260 4.213 10 10 CICERN CCC1=CC(=NNc2cccc(OC)c2)C(=O)C=C1 ZINC000005877407 170149531 /nfs/dbraw/zinc/14/95/31/170149531.db2.gz TUEZFBJDAZHUKQ-WUKNDPDISA-N 0 0 256.305 4.379 10 10 CICERN CCc1ccc(O)c(N=Nc2ccccc2[N+](=O)[O-])c1 ZINC000005877422 170149646 /nfs/dbraw/zinc/14/96/46/170149646.db2.gz RNJQDGLOJWZIMX-FOCLMDBBSA-N 0 0 271.276 4.278 10 10 CICERN c1nc(N=Nc2c3ccccc3[nH]c2-c2ccccc2)n[nH]1 ZINC000006116615 170177442 /nfs/dbraw/zinc/17/74/42/170177442.db2.gz XSGLLCJEBDKHPO-LSDHQDQOSA-N 0 0 288.314 4.368 10 10 CICERN Nc1ccc(Nc2ccc(-c3ccccc3)cc2)nc1 ZINC000008436399 170336450 /nfs/dbraw/zinc/33/64/50/170336450.db2.gz AVTQXVSOZRIFIN-UHFFFAOYSA-N 0 0 261.328 4.074 10 10 CICERN Nc1ccc(Oc2cccc(Cl)c2Cl)cc1 ZINC000011804879 170443075 /nfs/dbraw/zinc/44/30/75/170443075.db2.gz WYLRJCBHCNGHMZ-UHFFFAOYSA-N 0 0 254.116 4.368 10 10 CICERN Cc1ccc(O)c2c1[C@H]1C=CC[C@H]1[C@H](c1ccccc1O)N2 ZINC000014473948 170635420 /nfs/dbraw/zinc/63/54/20/170635420.db2.gz ACAVENOMNCJSBI-VEVIJQCQSA-N 0 0 293.366 4.233 10 10 CICERN Cc1ccc(N[C@@H](C)c2cc(O)ccc2O)cc1Cl ZINC000019900742 170912935 /nfs/dbraw/zinc/91/29/35/170912935.db2.gz ARVJXEUNTCKAMM-JTQLQIEISA-N 0 0 277.751 4.233 10 10 CICERN Cc1cc(Br)ccc1NCc1ccccc1O ZINC000019905586 170917612 /nfs/dbraw/zinc/91/76/12/170917612.db2.gz NXWCSWMHVBTJQS-UHFFFAOYSA-N 0 0 292.176 4.075 10 10 CICERN CC(C)c1ccc(O)c([C@@H]2CC(c3ccc(F)cc3)=NN2)c1 ZINC000020390337 171178727 /nfs/dbraw/zinc/17/87/27/171178727.db2.gz KIZORGPJLHCWLH-KRWDZBQOSA-N 0 0 298.361 4.093 10 10 CICERN CN(Cc1c(Cl)cccc1Cl)c1ccc(N)cc1 ZINC000020595618 171264702 /nfs/dbraw/zinc/26/47/02/171264702.db2.gz AVNYHYFBHAYPCQ-UHFFFAOYSA-N 0 0 281.186 4.212 10 10 CICERN Nc1ccc(Oc2ccccc2-c2ccccc2)nc1 ZINC000022178397 171371523 /nfs/dbraw/zinc/37/15/23/171371523.db2.gz CMGIRSVWNHDMNK-UHFFFAOYSA-N 0 0 262.312 4.123 10 10 CICERN CC(C)c1ccc(OCCc2ccc(N)cc2)cc1 ZINC000035677289 172347736 /nfs/dbraw/zinc/34/77/36/172347736.db2.gz OYIXQPSSZIMQGB-UHFFFAOYSA-N 0 0 255.361 4.014 10 10 CICERN Nc1ccc(CCOc2cccc(Cl)c2Cl)cc1 ZINC000035677373 172347774 /nfs/dbraw/zinc/34/77/74/172347774.db2.gz FUNRSIOFVFOTFN-UHFFFAOYSA-N 0 0 282.170 4.197 10 10 CICERN Oc1ccc(NCc2cccc(Cl)c2Cl)cc1 ZINC000037131788 172974912 /nfs/dbraw/zinc/97/49/12/172974912.db2.gz BKYOXPOFVDMZBL-UHFFFAOYSA-N 0 0 268.143 4.311 10 10 CICERN Nc1ccc2c(ccn2Cc2ccc(F)cc2Cl)c1 ZINC000037371632 173160531 /nfs/dbraw/zinc/16/05/31/173160531.db2.gz JKSZMRYWOQJJLE-UHFFFAOYSA-N 0 0 274.726 4.064 10 10 CICERN COc1ccc([N+](=O)[O-])cc1N=Nc1cc(C)ccc1O ZINC000005681232 170128133 /nfs/dbraw/zinc/12/81/33/170128133.db2.gz QJVVFCLHPHOIKZ-FOCLMDBBSA-N 0 0 287.275 4.033 10 10 CICERN COc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccc(O)cc1)N2 ZINC000013636759 170571142 /nfs/dbraw/zinc/57/11/42/170571142.db2.gz XYTIGHAVCIVDNF-BXWFABGCSA-N 0 0 293.366 4.227 10 10 CICERN COc1cccc([C@H]2Nc3ccccc3[C@H]3C=CC[C@@H]32)c1O ZINC000014459528 170634984 /nfs/dbraw/zinc/63/49/84/170634984.db2.gz FDAIIEHFOIRGKY-IAISJRAMSA-N 0 0 293.366 4.227 10 10 CICERN O=[N+]([O-])c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1cccs1)N2 ZINC000014548560 170637124 /nfs/dbraw/zinc/63/71/24/170637124.db2.gz WEABJOKBUMWQBX-MKBNYLNASA-N 0 0 298.367 4.483 10 10 CICERN C[C@@H](Nc1ccc(C(F)(F)F)cc1)c1cc(O)ccc1O ZINC000019909887 170921357 /nfs/dbraw/zinc/92/13/57/170921357.db2.gz CBJKFZHICGKSHN-SECBINFHSA-N 0 0 297.276 4.290 10 10 CICERN CC(C)c1ccc(N[C@@H](C)c2ccc(O)cc2O)cc1 ZINC000019912427 170922323 /nfs/dbraw/zinc/92/23/23/170922323.db2.gz FRBATMPUZPZMCF-LBPRGKRZSA-N 0 0 271.360 4.394 10 10 CICERN Fc1cccc2c1N[C@H](c1cccnc1)[C@H]1CC=C[C@@H]21 ZINC000020242678 171097276 /nfs/dbraw/zinc/09/72/76/171097276.db2.gz FJJWEFGBLGFZJX-DVOMOZLQSA-N 0 0 266.319 4.047 10 10 CICERN Oc1cccc2c1N[C@H](c1ccccc1)[C@@H]1CC=C[C@@H]21 ZINC000020757676 171271857 /nfs/dbraw/zinc/27/18/57/171271857.db2.gz IBLQHVNAONQLBG-CKEIUWERSA-N 0 0 263.340 4.219 10 10 CICERN CCSc1ccccc1NCc1ccccc1O ZINC000037779233 173709863 /nfs/dbraw/zinc/70/98/63/173709863.db2.gz UNEDGCIAUYVZCY-UHFFFAOYSA-N 0 0 259.374 4.116 10 10 CICERN Cc1cc(C)c(OCCCOc2ccc(N)cc2)c(C)c1 ZINC000040677950 174374100 /nfs/dbraw/zinc/37/41/00/174374100.db2.gz IDTGGCUWHRGBMB-UHFFFAOYSA-N 0 0 285.387 4.042 10 10 CICERN CCCCCN(C(=O)Cc1ccc(N)cc1)[C@@H](C)CCC ZINC000236743319 520141370 /nfs/dbraw/zinc/14/13/70/520141370.db2.gz CBHHMMAGVNEQOK-HNNXBMFYSA-N 0 0 290.451 4.019 10 10 CICERN Cc1ccccc1[C@H](C)[NH2+][C@H](C)c1ccc(F)cc1[O-] ZINC000062745031 525417620 /nfs/dbraw/zinc/41/76/20/525417620.db2.gz IGRGSZCSTHZRDD-QWHCGFSZSA-N 0 0 273.351 4.252 10 10 CICERN Oc1ccccc1CNc1cnccc1Oc1ccccc1 ZINC000095913299 185030451 /nfs/dbraw/zinc/03/04/51/185030451.db2.gz RFQIRFQBBVAAOI-UHFFFAOYSA-N 0 0 292.338 4.192 10 10 CICERN Nc1ccc(NC(=O)c2cccc3c(Cl)cccc23)cc1 ZINC000227156997 189781300 /nfs/dbraw/zinc/78/13/00/189781300.db2.gz NRHZXCJGAAFRNH-UHFFFAOYSA-N 0 0 296.757 4.328 10 10 CICERN O=C1c2ccccc2C(=O)c2c(Nc3ccccc3)cccc21 ZINC000004718449 170004544 /nfs/dbraw/zinc/00/45/44/170004544.db2.gz XRIGHGYEGNDPEU-UHFFFAOYSA-N 0 0 299.329 4.206 10 10 CICERN O=C1C=CC(=NNc2cc(Br)ccc2O)C=C1 ZINC000005714793 170132488 /nfs/dbraw/zinc/13/24/88/170132488.db2.gz PKXSRBIGUJRMDX-CCEZHUSRSA-N 0 0 293.120 4.276 10 10 CICERN Cc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1cccnc1)N2 ZINC000005740515 170135945 /nfs/dbraw/zinc/13/59/45/170135945.db2.gz IMTCCZAHBJQYEP-RKVPGOIHSA-N 0 0 262.356 4.217 10 10 CICERN CC(C)[C@@H](C)c1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000005761132 170137744 /nfs/dbraw/zinc/13/77/44/170137744.db2.gz GCXJNBMVOYFNMN-GFCCVEGCSA-N 0 0 278.351 4.222 10 10 CICERN CCc1ccc(NN=C2C=CC(=O)c3nc[nH]c32)cc1 ZINC000005985101 170165422 /nfs/dbraw/zinc/16/54/22/170165422.db2.gz OGZVVYWFDOHGKZ-VHEBQXMUSA-N 0 0 266.304 4.246 10 10 CICERN Nc1ccc(Oc2ccc(Br)cc2Cl)cc1 ZINC000011804897 170443213 /nfs/dbraw/zinc/44/32/13/170443213.db2.gz JZYUKSVLNSNOPW-UHFFFAOYSA-N 0 0 298.567 4.477 10 10 CICERN COc1cccc2c1N[C@H](c1ccc(O)cc1)[C@H]1CC=C[C@H]21 ZINC000013637229 170571593 /nfs/dbraw/zinc/57/15/93/170571593.db2.gz RIMKYMQESHZHFP-RLFYNMQTSA-N 0 0 293.366 4.227 10 10 CICERN COc1cccc2c1N[C@H](c1ccccc1O)[C@H]1CC=C[C@H]21 ZINC000014474144 170635375 /nfs/dbraw/zinc/63/53/75/170635375.db2.gz GQQBDVGNXWFPKJ-LXIYXOSZSA-N 0 0 293.366 4.227 10 10 CICERN Oc1cccc2c1N[C@H](c1ccc(F)cc1)[C@@H]1CC=C[C@H]21 ZINC000014549636 170637097 /nfs/dbraw/zinc/63/70/97/170637097.db2.gz TUCWOHMSGKSYMP-JJRVBVJISA-N 0 0 281.330 4.358 10 10 CICERN Oc1cccc2c1N[C@H](c1ccccc1)[C@H]1CC=C[C@H]21 ZINC000014551265 170637103 /nfs/dbraw/zinc/63/71/03/170637103.db2.gz IBLQHVNAONQLBG-GRDNDAEWSA-N 0 0 263.340 4.219 10 10 CICERN Oc1ccccc1CNc1ccccc1C(F)(F)F ZINC000019905192 170916581 /nfs/dbraw/zinc/91/65/81/170916581.db2.gz LKORNYABVAQPRB-UHFFFAOYSA-N 0 0 267.250 4.023 10 10 CICERN CN(C)c1ccc(CNc2ccccc2C(F)(F)F)cc1 ZINC000020009143 170968040 /nfs/dbraw/zinc/96/80/40/170968040.db2.gz RRXIAHPMVBLKQB-UHFFFAOYSA-N 0 0 294.320 4.384 10 10 CICERN Oc1ccc(CNc2cccc(Cl)c2Cl)cc1O ZINC000020245750 171099449 /nfs/dbraw/zinc/09/94/49/171099449.db2.gz LRMDVCHPTBFIGL-UHFFFAOYSA-N 0 0 284.142 4.017 10 10 CICERN Cc1ccc(C(C)(C)C)c(Oc2ccc(N)cn2)c1 ZINC000020523681 171236054 /nfs/dbraw/zinc/23/60/54/171236054.db2.gz JICOBJKDRJSQQO-UHFFFAOYSA-N 0 0 256.349 4.062 10 10 CICERN Cc1cc(C=O)c(C)n1-c1ccccc1SC(F)F ZINC000020558635 171251165 /nfs/dbraw/zinc/25/11/65/171251165.db2.gz QCWHBBCTFGLIHB-UHFFFAOYSA-N 0 0 281.327 4.221 10 10 CICERN Nc1ccc(Nc2cccc(C(F)(F)F)c2)cc1 ZINC000020584890 171258085 /nfs/dbraw/zinc/25/80/85/171258085.db2.gz RLSWUJMSGCGUOS-UHFFFAOYSA-N 0 0 252.239 4.031 10 10 CICERN COc1cccc2c1N[C@H](c1ccc(O)cc1)[C@H]1CC=C[C@@H]21 ZINC000020679742 171269829 /nfs/dbraw/zinc/26/98/29/171269829.db2.gz RIMKYMQESHZHFP-RVKKMQEKSA-N 0 0 293.366 4.227 10 10 CICERN CCOc1cccc2c1N[C@H](c1cccnc1)[C@H]1CC=C[C@@H]21 ZINC000020750889 171271598 /nfs/dbraw/zinc/27/15/98/171271598.db2.gz TUUCFKJXGNUJLW-RVKKMQEKSA-N 0 0 292.382 4.307 10 10 CICERN O=[N+]([O-])c1cccc2c1N[C@H](c1cccs1)[C@H]1CC=C[C@@H]21 ZINC000020752686 171271814 /nfs/dbraw/zinc/27/18/14/171271814.db2.gz WWFHMEUGDLWJSV-PKWAYOAASA-N 0 0 298.367 4.483 10 10 CICERN CCc1cccc(CC)c1-n1c(C)cc(C=O)c1C ZINC000021508281 171308820 /nfs/dbraw/zinc/30/88/20/171308820.db2.gz CZNMFMREIRTFNT-UHFFFAOYSA-N 0 0 255.361 4.031 10 10 CICERN Oc1ccc(NCc2cc(Cl)cc(Cl)c2)cc1 ZINC000037424580 173199510 /nfs/dbraw/zinc/19/95/10/173199510.db2.gz GESMRORZSAQTGX-UHFFFAOYSA-N 0 0 268.143 4.311 10 10 CICERN CCC1CCC(Nc2c(N)cccc2Cl)CC1 ZINC000042578010 174803281 /nfs/dbraw/zinc/80/32/81/174803281.db2.gz KXOOFYXAMUXZLR-UHFFFAOYSA-N 0 0 252.789 4.303 10 10 CICERN Cc1ccc(O)c(CNc2c(C)cc(C)cc2C)c1 ZINC000071408046 176156674 /nfs/dbraw/zinc/15/66/74/176156674.db2.gz BMJDDOOHJJLNIX-UHFFFAOYSA-N 0 0 255.361 4.238 10 10 CICERN C[C@H]([NH2+][C@@H](C)c1ccc(F)cc1[O-])c1ccc(F)c(F)c1 ZINC000062746270 525530365 /nfs/dbraw/zinc/53/03/65/525530365.db2.gz JNJOBVHUUKICEJ-UWVGGRQHSA-N 0 0 295.304 4.221 10 10 CICERN C[N+](C)([O-])CCC=C1c2ccccc2CCc2ccccc21 ZINC000057680011 717130398 /nfs/dbraw/zinc/13/03/98/717130398.db2.gz AILGJHYDEZFCRP-UHFFFAOYSA-N 0 0 294.418 4.073 10 10 CICERN Cc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1cccnc1)N2 ZINC000005740516 170135777 /nfs/dbraw/zinc/13/57/77/170135777.db2.gz IMTCCZAHBJQYEP-MPGHIAIKSA-N 0 0 262.356 4.217 10 10 CICERN C[C@@H](Nc1ccc2c(c1)CCC2)c1ccccc1O ZINC000019913800 170924172 /nfs/dbraw/zinc/92/41/72/170924172.db2.gz DEBLQCGJLWXKTP-GFCCVEGCSA-N 0 0 253.345 4.054 10 10 CICERN C[C@@H](Nc1cccc(Cl)c1F)c1ccccc1O ZINC000020472372 171215074 /nfs/dbraw/zinc/21/50/74/171215074.db2.gz JDWIPWSCUOBZLZ-SECBINFHSA-N 0 0 265.715 4.358 10 10 CICERN CC(C)c1ccccc1NCc1ccc(N(C)C)cc1 ZINC000020548532 171246003 /nfs/dbraw/zinc/24/60/03/171246003.db2.gz KBEYGRWBRKWTAR-UHFFFAOYSA-N 0 0 268.404 4.488 10 10 CICERN Nc1ccc(Nc2ccccc2C(F)(F)F)cc1 ZINC000020584874 171258183 /nfs/dbraw/zinc/25/81/83/171258183.db2.gz WOVWATWCJWLPMN-UHFFFAOYSA-N 0 0 252.239 4.031 10 10 CICERN Oc1cccc2c1N[C@H](c1cccs1)[C@@H]1CC=C[C@@H]21 ZINC000020752661 171271596 /nfs/dbraw/zinc/27/15/96/171271596.db2.gz PNQKCSKJPRFRID-IETSOEAISA-N 0 0 269.369 4.280 10 10 CICERN Cc1ccc(SCCc2ccc(N)cc2)c(C)c1 ZINC000035677442 172347797 /nfs/dbraw/zinc/34/77/97/172347797.db2.gz NYPVJVQWFFQALB-UHFFFAOYSA-N 0 0 257.402 4.220 10 10 CICERN C[C@@H](Nc1ccc(Cl)c(F)c1)c1ccc(O)cc1O ZINC000037070164 172931076 /nfs/dbraw/zinc/93/10/76/172931076.db2.gz YAQMENNGNLJCKH-MRVPVSSYSA-N 0 0 281.714 4.063 10 10 CICERN Cc1cc2c(n1-c1ccc(C)cc1)CC(C)(C)CC2=O ZINC000039770971 174172358 /nfs/dbraw/zinc/17/23/58/174172358.db2.gz CHYGWJDLPRHLAM-UHFFFAOYSA-N 0 0 267.372 4.249 10 10 CICERN Cc1ccc(O)c(CNc2cc(Cl)ccc2F)c1 ZINC000071407043 176156413 /nfs/dbraw/zinc/15/64/13/176156413.db2.gz FXBKGEBZZLZUSF-UHFFFAOYSA-N 0 0 265.715 4.105 10 10 CICERN CC[C@@H]1CCCC[C@@H]1[NH2+][C@@H](C)c1ccc(F)cc1[O-] ZINC000062747006 523200758 /nfs/dbraw/zinc/20/07/58/523200758.db2.gz DMOLHBSBBCTYOT-ZOWXZIJZSA-N 0 0 265.372 4.151 10 10 CICERN CCN(CC)c1ccc(N=Nc2nc(C)cs2)c(O)c1 ZINC000095934902 185033758 /nfs/dbraw/zinc/03/37/58/185033758.db2.gz VRJIASZBBQIGTQ-WUKNDPDISA-N 0 0 290.392 4.419 10 10 CICERN COc1ccc(Oc2ccc(N)cc2)c(C(C)(C)C)c1 ZINC000004227359 169946007 /nfs/dbraw/zinc/94/60/07/169946007.db2.gz LQKFDZBIXNTIPU-UHFFFAOYSA-N 0 0 271.360 4.367 10 10 CICERN O=C1OC(c2ccccc2)=C/C1=C/c1ccccc1Cl ZINC000005602595 170118530 /nfs/dbraw/zinc/11/85/30/170118530.db2.gz KAXZBFCDXRRSRA-UVTDQMKNSA-N 0 0 282.726 4.321 10 10 CICERN Cc1cc([N+](=O)[O-])ccc1NN=C1C=C(C)C=CC1=O ZINC000005681312 170127985 /nfs/dbraw/zinc/12/79/85/170127985.db2.gz MRILYGMDFZNQGL-FOCLMDBBSA-N 0 0 271.276 4.333 10 10 CICERN CC(=O)c1cccc(NN=C2C=C(C)C=CC2=O)c1 ZINC000005681316 170128123 /nfs/dbraw/zinc/12/81/23/170128123.db2.gz AEQASXIUTADWNI-WUKNDPDISA-N 0 0 254.289 4.319 10 10 CICERN CCC1=CC(=NNc2cccc([N+](=O)[O-])c2)C(=O)C=C1 ZINC000005877409 170149556 /nfs/dbraw/zinc/14/95/56/170149556.db2.gz HSXYBWCUTZMULR-FOCLMDBBSA-N 0 0 271.276 4.278 10 10 CICERN Cc1cc(Br)ccc1Nc1ccc(N)cc1 ZINC000007278334 170276055 /nfs/dbraw/zinc/27/60/55/170276055.db2.gz FITFJBSVCJSJJU-UHFFFAOYSA-N 0 0 277.165 4.083 10 10 CICERN Cc1ccc(Nc2ccc(N)cc2)c(Br)c1 ZINC000008410366 170335313 /nfs/dbraw/zinc/33/53/13/170335313.db2.gz LTVZUTFOWWSULN-UHFFFAOYSA-N 0 0 277.165 4.083 10 10 CICERN O=C(Nc1ccc(/N=N/c2ccccc2)cc1)c1ccno1 ZINC000009625352 170383556 /nfs/dbraw/zinc/38/35/56/170383556.db2.gz VRUKIRKELBNPTO-FMQUCBEESA-N 0 0 292.298 4.342 10 10 CICERN Cc1ccc(OCc2ccc(N)cc2)c(C(C)(C)C)c1 ZINC000011804792 170443072 /nfs/dbraw/zinc/44/30/72/170443072.db2.gz YTTFYKFCVCTSCL-UHFFFAOYSA-N 0 0 269.388 4.454 10 10 CICERN Nc1ccc(COc2ccc(Cl)c(Cl)c2)cc1 ZINC000011804828 170443137 /nfs/dbraw/zinc/44/31/37/170443137.db2.gz UIIHDQCFUSLGRW-UHFFFAOYSA-N 0 0 268.143 4.155 10 10 CICERN Oc1ccc([C@@H]2Nc3c(F)cccc3[C@H]3C=CC[C@@H]32)c(O)c1 ZINC000013639970 170571270 /nfs/dbraw/zinc/57/12/70/170571270.db2.gz RYLJKSDLZDVAJT-NVGCLXPQSA-N 0 0 297.329 4.063 10 10 CICERN O=[N+]([O-])c1cccc2c1N[C@H](c1cccs1)[C@H]1CC=C[C@H]21 ZINC000014548575 170637081 /nfs/dbraw/zinc/63/70/81/170637081.db2.gz WWFHMEUGDLWJSV-XAGWURHQSA-N 0 0 298.367 4.483 10 10 CICERN Oc1ccccc1CNc1ccc(Cl)cc1Cl ZINC000019905537 170917136 /nfs/dbraw/zinc/91/71/36/170917136.db2.gz HZQUVSODKHQXDS-UHFFFAOYSA-N 0 0 268.143 4.311 10 10 CICERN CC[C@@H](Nc1ccc(F)c(F)c1F)c1ccccc1O ZINC000019907690 170919621 /nfs/dbraw/zinc/91/96/21/170919621.db2.gz HXFKKUAEHYCPNL-LLVKDONJSA-N 0 0 281.277 4.373 10 10 CICERN Oc1ccc2ccccc2c1CNc1cc(F)ccc1F ZINC000019907802 170919879 /nfs/dbraw/zinc/91/98/79/170919879.db2.gz BJEAYZYZUVDAJN-UHFFFAOYSA-N 0 0 285.293 4.436 10 10 CICERN C[C@@H](Nc1ccccc1OC(F)(F)F)c1ccccc1O ZINC000019913381 170923159 /nfs/dbraw/zinc/92/31/59/170923159.db2.gz KCTACZMWTILRLY-SNVBAGLBSA-N 0 0 297.276 4.464 10 10 CICERN CC[C@@H](Nc1cc(F)cc(F)c1)c1ccccc1O ZINC000019961960 170943746 /nfs/dbraw/zinc/94/37/46/170943746.db2.gz BWFKWTUIZREQNI-CQSZACIVSA-N 0 0 263.287 4.234 10 10 CICERN CC(C)c1ccc(C2=C/C(=C\c3cccnc3)C(=O)O2)cc1 ZINC000020550254 171246789 /nfs/dbraw/zinc/24/67/89/171246789.db2.gz WSVWGTBOVTZBQL-LICLKQGHSA-N 0 0 291.350 4.186 10 10 CICERN COc1ccc(O)c(CNc2cccc(Cl)c2Cl)c1 ZINC000021798033 171325073 /nfs/dbraw/zinc/32/50/73/171325073.db2.gz QOIUDUFBCGZFLG-UHFFFAOYSA-N 0 0 298.169 4.320 10 10 CICERN Nc1ccc(CCOc2ccc(Cl)cc2Cl)cc1 ZINC000035677315 172347879 /nfs/dbraw/zinc/34/78/79/172347879.db2.gz XRURUFXJHJEXHQ-UHFFFAOYSA-N 0 0 282.170 4.197 10 10 CICERN CN(C)c1ccc2nc3c(ccc4ccccc43)nc2c1 ZINC000038604990 174149161 /nfs/dbraw/zinc/14/91/61/174149161.db2.gz JWRCNGVROMSZIS-UHFFFAOYSA-N 0 0 273.339 4.002 10 10 CICERN c1cc(N2CCCC2)ccc1OC1C2CC3CC(C2)CC1C3 ZINC000039239941 174167010 /nfs/dbraw/zinc/16/70/10/174167010.db2.gz IVHNVRPGYWHMBY-UHFFFAOYSA-N 0 0 297.442 4.490 10 10 CICERN Brc1csc(CSc2nccs2)c1 ZINC000043687797 175094898 /nfs/dbraw/zinc/09/48/98/175094898.db2.gz HQVJRRNHHYKVRL-UHFFFAOYSA-N 0 0 292.248 4.259 10 10 CICERN COc1ccc(O)c([C@H](C)Nc2ccccc2SC)c1 ZINC000036957388 524773845 /nfs/dbraw/zinc/77/38/45/524773845.db2.gz MSHGOTTZDQVEHC-NSHDSACASA-N 0 0 289.400 4.296 10 10 CICERN C[C@H]([NH2+][C@@H](C)c1ccc(F)cc1[O-])c1cccs1 ZINC000062745246 525531655 /nfs/dbraw/zinc/53/16/55/525531655.db2.gz YBHJHSHAJNUUDD-UWVGGRQHSA-N 0 0 265.353 4.005 10 10 CICERN Cc1c(C)c(C)c(C(=O)C(=O)c2ccccc2)c(C)c1C ZINC000067175772 525672099 /nfs/dbraw/zinc/67/20/99/525672099.db2.gz MKLOKRNNORZWGE-UHFFFAOYSA-N 0 0 280.367 4.294 10 10 CICERN CCN(CC)c1ccc(/C=C/c2ccncc2)cc1 ZINC000001555654 169712576 /nfs/dbraw/zinc/71/25/76/169712576.db2.gz ZHORASYCHBCYLU-AATRIKPKSA-N 0 0 252.361 4.098 10 10 CICERN CNc1ccc(N=Nc2ccc3n[nH]cc3c2)cc1 ZINC000005115528 170067022 /nfs/dbraw/zinc/06/70/22/170067022.db2.gz STPLHEAZDSWCBD-ISLYRVAYSA-N 0 0 251.293 4.020 10 10 CICERN CC1=CC(=NNc2cccc([N+](=O)[O-])c2)C(=O)C=C1 ZINC000005681325 170127952 /nfs/dbraw/zinc/12/79/52/170127952.db2.gz SWSBVHVOJBXEOX-CCEZHUSRSA-N 0 0 257.249 4.024 10 10 CICERN COc1ccc(OC)c(NN=C2C=C(C)C=CC2=O)c1 ZINC000005681228 170128016 /nfs/dbraw/zinc/12/80/16/170128016.db2.gz PRXJHYGLTGBTIZ-WUKNDPDISA-N 0 0 272.304 4.133 10 10 CICERN C/C(=C1/C(C)=NN(c2ccccc2)C1=O)c1ccc(C)cc1 ZINC000006501759 170207764 /nfs/dbraw/zinc/20/77/64/170207764.db2.gz LMOSQSYDXLAQPA-NBVRZTHBSA-N 0 0 290.366 4.191 10 10 CICERN Cc1cc(Nc2ccc(N)cc2)ccc1Br ZINC000007278197 170275917 /nfs/dbraw/zinc/27/59/17/170275917.db2.gz LCHVFFRVEXZISJ-UHFFFAOYSA-N 0 0 277.165 4.083 10 10 CICERN COc1ccc([C@H]2Nc3c(O)cccc3[C@H]3C=CC[C@@H]32)cc1 ZINC000013635078 170571014 /nfs/dbraw/zinc/57/10/14/170571014.db2.gz BDWAMQJVWHYRHU-RLFYNMQTSA-N 0 0 293.366 4.227 10 10 CICERN COc1cccc2c1N[C@@H](c1ccc(O)cc1)[C@H]1CC=C[C@H]21 ZINC000013637232 170571615 /nfs/dbraw/zinc/57/16/15/170571615.db2.gz RIMKYMQESHZHFP-MPGHIAIKSA-N 0 0 293.366 4.227 10 10 CICERN C[C@@H](Nc1cccc2ccccc21)c1ccc(O)cc1O ZINC000019900861 170913167 /nfs/dbraw/zinc/91/31/67/170913167.db2.gz HUXAKNZLFKEFIS-GFCCVEGCSA-N 0 0 279.339 4.424 10 10 CICERN C[C@@H](Nc1cccc2ccccc21)c1cc(O)ccc1O ZINC000019900876 170913249 /nfs/dbraw/zinc/91/32/49/170913249.db2.gz AFMDSVFJLRQMHJ-GFCCVEGCSA-N 0 0 279.339 4.424 10 10 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