smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CNc1ccc(-c2nc3cc(OCCF)ccc3o2)cn1 ZINC000095576955 185011586 /nfs/dbraw/zinc/01/15/86/185011586.db2.gz PBRMIWNVKMPWHC-UHFFFAOYSA-N 0 0 287.294 3.280 1 0 CGAFRN CCNC(=O)N=c1[nH]c2ccc(-c3ccccc3C)cc2[nH]1 ZINC000095601049 185015070 /nfs/dbraw/zinc/01/50/70/185015070.db2.gz YRXZWJQXXQEVCT-UHFFFAOYSA-N 0 0 294.358 3.102 1 0 CGAFRN Cc1cccc(NC(=O)c2cc(-c3ccccc3)n(C)n2)n1 ZINC000095602811 185015118 /nfs/dbraw/zinc/01/51/18/185015118.db2.gz UBJXTDHRKPNRTF-UHFFFAOYSA-N 0 0 292.342 3.043 1 0 CGAFRN CCCC[C@@H]1Cc2[nH]c(=S)[nH]c(=O)c2[C@H](C(C)C)O1 ZINC000095603339 185015696 /nfs/dbraw/zinc/01/56/96/185015696.db2.gz NQJBDYJOZWYLCS-SKDRFNHKSA-N 0 0 282.409 3.261 3 0 CGAFRN Cc1ccc(N(C)c2nc(C)nc3c2CCC3)cc1 ZINC000096934259 185132877 /nfs/dbraw/zinc/13/28/77/185132877.db2.gz LHLBJLAHWWMQAR-UHFFFAOYSA-N 0 0 253.349 3.350 1 0 CGAFRN CC(=O)c1c(O)ccc2c1-c1ccc(O)c(C)c1CC2 ZINC000085953715 290861899 /nfs/dbraw/zinc/86/18/99/290861899.db2.gz IJVLANJDSRVODQ-UHFFFAOYSA-N 0 0 268.312 3.374 1 0 biogenic,in-vitro CGAFRN COc1cc2ccc(=O)oc2c(/C=C/C(C)C)c1O ZINC000095912146 290865526 /nfs/dbraw/zinc/86/55/26/290865526.db2.gz UHVRNQLMUKSUHB-GQCTYLIASA-N 0 0 260.289 3.176 1 0 biogenic,in-vitro CGAFRN Cc1oncc1C(=O)Nc1ccc2ccccc2c1 ZINC000000384971 169625672 /nfs/dbraw/zinc/62/56/72/169625672.db2.gz BKBPDRXJOZQCAT-UHFFFAOYSA-N 0 0 252.273 3.389 3 0 CGAFRN COc1cccc([C@H]2Cc3ccccc3C(=O)O2)c1 ZINC000001018327 169685948 /nfs/dbraw/zinc/68/59/48/169685948.db2.gz LSDOXZVQSCOELV-OAHLLOKOSA-N 0 0 254.285 3.149 3 0 CGAFRN CC[C@@H](OC(=O)c1cccs1)C(=O)NC1CCCCC1 ZINC000001381149 169696495 /nfs/dbraw/zinc/69/64/95/169696495.db2.gz KKTHOBSMXFEUKH-GFCCVEGCSA-N 0 0 295.404 3.132 3 0 CGAFRN CSC1=N/C(=C\c2cccnc2)C(=O)N1c1ccccc1 ZINC000004789629 170017843 /nfs/dbraw/zinc/01/78/43/170017843.db2.gz DXUYSQYHGGVVCD-UVTDQMKNSA-N 0 0 295.367 3.188 3 0 CGAFRN CCc1ccccc1NC(=O)Cn1cc2c(n1)CC[C@@H](C)C2 ZINC000005148282 170070740 /nfs/dbraw/zinc/07/07/40/170070740.db2.gz QKLGGUJOXMAMKM-CYBMUJFWSA-N 0 0 297.402 3.209 1 0 CGAFRN CCOC(=O)[C@H]1Nc2ccccc2[C@@H]2c3ccccc3C[C@H]21 ZINC000005499739 170104863 /nfs/dbraw/zinc/10/48/63/170104863.db2.gz AMIRNFOXZZCGBG-NJAFHUGGSA-N 0 0 293.366 3.348 1 0 CGAFRN C=C=C(C[C@@H]1CCCCC1=O)S(=O)(=O)c1ccccc1 ZINC000005600896 170118098 /nfs/dbraw/zinc/11/80/98/170118098.db2.gz SYHFPVJPQMKXCX-ZDUSSCGKSA-N 0 0 290.384 3.279 1 0 CGAFRN Cc1nnc(N)nc1/C=C\c1ccc(Cl)cc1Cl ZINC000005924424 170155905 /nfs/dbraw/zinc/15/59/05/170155905.db2.gz LLDGBIJHYFKKBZ-HYXAFXHYSA-N 0 0 281.146 3.239 1 0 CGAFRN COc1ccc(CCc2cc(=O)c3cc(O)ccc3o2)cc1 ZINC000006018239 170168400 /nfs/dbraw/zinc/16/84/00/170168400.db2.gz KFPBCTLQWWHERC-UHFFFAOYSA-N 0 0 296.322 3.292 1 0 biogenic,in-vitro CGAFRN COc1cccc([C@]23SCCN2C(=O)c2ccccc23)c1 ZINC000006485036 170205270 /nfs/dbraw/zinc/20/52/70/170205270.db2.gz JUFCUXGTKYZGKO-QGZVFWFLSA-N 0 0 297.379 3.099 1 0 CGAFRN COCO[C@@H]1/C=C\CCCc2cc(C)c(o2)CC1 ZINC000006484958 170205580 /nfs/dbraw/zinc/20/55/80/170205580.db2.gz LFFNVBCSKXQBKU-DIECRNLCSA-N 0 0 250.338 3.402 1 0 CGAFRN O=C1c2ccccc2[C@]2(c3ccccc3)SCCCN12 ZINC000006582306 170215546 /nfs/dbraw/zinc/21/55/46/170215546.db2.gz AMOCSKAPIOCNAB-KRWDZBQOSA-N 0 0 281.380 3.480 1 0 CGAFRN Cc1nc2nncn2c(NCc2ccc(Cl)cc2)c1C ZINC000006743053 170238479 /nfs/dbraw/zinc/23/84/79/170238479.db2.gz ZTVKAONHJFYFIA-UHFFFAOYSA-N 0 0 287.754 3.007 1 0 CGAFRN Cc1ccc2onc(CNC(=O)N3CCCC[C@H]3C)c2c1 ZINC000006865939 170251179 /nfs/dbraw/zinc/25/11/79/170251179.db2.gz CTHSSTWFZDQJHG-GFCCVEGCSA-N 0 0 287.363 3.220 1 0 CGAFRN CCCn1c(C)nc2c1nc(C)nc2NCc1ccccc1 ZINC000007991895 170312412 /nfs/dbraw/zinc/31/24/12/170312412.db2.gz IKLKFWMKOXMTLM-UHFFFAOYSA-N 0 0 295.390 3.465 1 0 CGAFRN CC[C@H]1C(=O)C[C@H](c2ccco2)N[C@@H]1c1ccco1 ZINC000013154917 170537623 /nfs/dbraw/zinc/53/76/23/170537623.db2.gz RGNPXEMHSDVXIB-RWSFTLGLSA-N 0 0 259.305 3.244 1 0 CGAFRN C/C=C(\C)C(=O)O[C@@H](/C=C1/OC(=O)C2=C1CCC=C2)CC ZINC000013380528 170547397 /nfs/dbraw/zinc/54/73/97/170547397.db2.gz JZZIVNUYKVAAGC-BBIXOCATSA-N 0 0 288.343 3.362 1 0 endogenous,in-man CGAFRN O=C1c2ccccc2-c2nc(-c3ccccc3)ncc21 ZINC000013781202 170593670 /nfs/dbraw/zinc/59/36/70/170593670.db2.gz UZQPJOLRURURSE-UHFFFAOYSA-N 0 0 258.280 3.355 1 0 CGAFRN c1ccc(CC[C@H]2CCCC[C@@H]2NC2=NCCO2)cc1 ZINC000013807967 170595848 /nfs/dbraw/zinc/59/58/48/170595848.db2.gz MGQIWQQQIZXANT-CVEARBPZSA-N 0 0 272.392 3.154 1 0 CGAFRN COc1cc([C@@H]2CCc3ccc(O)cc3O2)ccc1O ZINC000014805993 170646304 /nfs/dbraw/zinc/64/63/04/170646304.db2.gz GJBQOEWAEONRFS-AWEZNQCLSA-N 0 0 272.300 3.173 1 0 biogenic,in-vitro CGAFRN CCc1nnc2c(NC(C)C)nc3ccc(Cl)cc3n12 ZINC000026295868 171479219 /nfs/dbraw/zinc/47/92/19/171479219.db2.gz JORCMIACBHYGGJ-UHFFFAOYSA-N 0 0 289.770 3.314 1 0 CGAFRN CCN(CC)c1nc2ccccc2n2c1nnc2C(C)C ZINC000026379498 171480879 /nfs/dbraw/zinc/48/08/79/171480879.db2.gz BPNFZXJZPZUXCU-UHFFFAOYSA-N 0 0 283.379 3.247 1 0 CGAFRN NC(=O)Cc1nc(-c2ccccc2)oc1-c1ccsc1 ZINC000027089857 171506953 /nfs/dbraw/zinc/50/69/53/171506953.db2.gz RIXKYRLTNSJGQO-UHFFFAOYSA-N 0 0 284.340 3.098 1 0 CGAFRN CN(C)C(=O)N1Cc2ccccc2[C@@H](c2cccc(O)c2)C1 ZINC000028572500 171564618 /nfs/dbraw/zinc/56/46/18/171564618.db2.gz YGVYNBSNBWINDY-QGZVFWFLSA-N 0 0 296.370 3.021 1 0 CGAFRN O[C@@H](c1nc2cc(Cl)c(Cl)cc2[nH]1)C(F)(F)F ZINC000028817543 171576027 /nfs/dbraw/zinc/57/60/27/171576027.db2.gz GJNGKNSKNKYXFT-ZETCQYMHSA-N 0 0 285.052 3.465 1 0 CGAFRN O=C1c2ccccc2C(=O)N1c1ccc([C@@H]2CC=CO2)cc1 ZINC000028862687 171578444 /nfs/dbraw/zinc/57/84/44/171578444.db2.gz TUXBASCSMZWGQS-INIZCTEOSA-N 0 0 291.306 3.462 1 0 CGAFRN CCC(=O)Nc1cnc(-c2ccncc2)c(-c2ccco2)n1 ZINC000035000654 171926453 /nfs/dbraw/zinc/92/64/53/171926453.db2.gz JHBSNTNTZSANRS-UHFFFAOYSA-N 0 0 294.314 3.147 1 0 CGAFRN CCCCC(=O)c1ccc2c(c1)sc(=O)n2C(C)=O ZINC000040466169 174274809 /nfs/dbraw/zinc/27/48/09/174274809.db2.gz NJFOTMYALKICNT-UHFFFAOYSA-N 0 0 277.345 3.096 1 0 CGAFRN O=C(Oc1cncc(Cl)c1)c1cc2ccccc2[nH]1 ZINC000040585265 174345770 /nfs/dbraw/zinc/34/57/70/174345770.db2.gz LJTINUKMKJKLBT-UHFFFAOYSA-N 0 0 272.691 3.436 1 0 CGAFRN Cc1ccc(-c2coc3[nH]c(=O)c4cccn4c23)cc1 ZINC000040917931 174433371 /nfs/dbraw/zinc/43/33/71/174433371.db2.gz QFRFZNZDBJILJB-UHFFFAOYSA-N 0 0 264.284 3.349 1 0 CGAFRN COc1cccc(Nc2c(C(N)=O)cnc3ccccc32)c1 ZINC000045290878 175354227 /nfs/dbraw/zinc/35/42/27/175354227.db2.gz XCDXNBRLAKWTDV-UHFFFAOYSA-N 0 0 293.326 3.086 1 0 CGAFRN COc1cc(OC)cc(-c2cc3occ(C)c3c(=O)o2)c1 ZINC000045384559 175371781 /nfs/dbraw/zinc/37/17/81/175371781.db2.gz JLYZHFJYHPTDGJ-UHFFFAOYSA-N 0 0 286.283 3.379 1 0 CGAFRN CC(C)c1[nH]nc2c1ncnc2Nc1cccc(F)c1 ZINC000072109377 176316800 /nfs/dbraw/zinc/31/68/00/176316800.db2.gz JZFUPDMBVHHRLS-UHFFFAOYSA-N 0 0 271.299 3.359 1 0 CGAFRN COc1ccc2c(c1)[nH]c1c(c2=O)CC(C)(C)CC1 ZINC000072109064 176317102 /nfs/dbraw/zinc/31/71/02/176317102.db2.gz ZKNHBFBJEHNMRO-UHFFFAOYSA-N 0 0 257.333 3.052 1 0 CGAFRN CCC1CCN(c2ccc(O)c(-c3ccnc(N)n3)c2)CC1 ZINC000072107367 176317157 /nfs/dbraw/zinc/31/71/57/176317157.db2.gz UBCVFUXJFXLRNH-UHFFFAOYSA-N 0 0 298.390 3.058 1 0 CGAFRN Clc1nc2c(ncnc2Cl)n1[C@@H]1C[C@H]2CC[C@@H]1C2 ZINC000072110390 176317465 /nfs/dbraw/zinc/31/74/65/176317465.db2.gz UTUSAIHJFAEMKZ-XLPZGREQSA-N 0 0 283.162 3.494 1 0 CGAFRN Cc1ccc(-c2nc(C(=O)OCc3ccccc3)co2)cn1 ZINC000049111644 525803187 /nfs/dbraw/zinc/80/31/87/525803187.db2.gz OPCWWWHZQCUDKI-UHFFFAOYSA-N 0 0 294.310 3.402 1 0 CGAFRN Cc1ccc2c(c1)[C@]1(Nc3ccccc3S1)C(=O)N2 ZINC000049525658 526212961 /nfs/dbraw/zinc/21/29/61/526212961.db2.gz RAEVGSIUDBGGKA-OAHLLOKOSA-N 0 0 268.341 3.318 1 0 CGAFRN Oc1ccc(/C=C2\CCCN=C2c2cccnc2)c(O)c1 ZINC000049803921 526340106 /nfs/dbraw/zinc/34/01/06/526340106.db2.gz QRWSRVCUSXDCQU-UKTHLTGXSA-N 0 0 280.327 3.159 1 0 CGAFRN N=C1C(=S)N(c2ccccc2)C(=O)N1Cc1ccccc1 ZINC000069061582 526838200 /nfs/dbraw/zinc/83/82/00/526838200.db2.gz LAANBIXMJYMBTK-UHFFFAOYSA-N 0 0 295.367 3.433 1 0 CGAFRN O=Cc1ccc([C@H](CN2CC2)C2CCCCC2)cc1 ZINC000085547963 560072157 /nfs/dbraw/zinc/07/21/57/560072157.db2.gz UXWZERGZNIZOIC-QGZVFWFLSA-N 0 0 257.377 3.479 1 0 biogenic,in-vitro CGAFRN COc1cc(O)ccc1C/C=C\c1ccc(O)cc1 ZINC000031970666 560089458 /nfs/dbraw/zinc/08/94/58/560089458.db2.gz LOHIEGDVOARVPJ-IHWYPQMZSA-N 0 0 256.301 3.362 1 0 biogenic,in-vitro CGAFRN COc1ccc2c(c1)O[C@H]1c3ccccc3OC[C@@H]21 ZINC000001651603 560183320 /nfs/dbraw/zinc/18/33/20/560183320.db2.gz ISNRMYJISDGWTH-BBRMVZONSA-N 0 0 254.285 3.305 1 0 biogenic,in-vitro CGAFRN COc1ccc(CCCc2ccc(O)c(OC)c2)c(O)c1 ZINC000013340317 560214708 /nfs/dbraw/zinc/21/47/08/560214708.db2.gz UDWSABBWZXKLLQ-UHFFFAOYSA-N 0 0 288.343 3.290 1 0 in-vitro CGAFRN COc1cc(CNC(=O)CC/C=C/C(C)C)ccc1O ZINC000005358301 571688742 /nfs/dbraw/zinc/68/87/42/571688742.db2.gz UTTHCQMKBGTYNK-GQCTYLIASA-N 0 0 277.364 3.009 1 0 endogenous,in-man CGAFRN Cc1nc2cc(C)nc(C)n2c1C(=O)OCc1ccccc1 ZINC000095560440 185009675 /nfs/dbraw/zinc/00/96/75/185009675.db2.gz VGEYXCBGPINBNZ-UHFFFAOYSA-N 0 0 295.342 3.012 1 0 CGAFRN Nc1nc(-c2ccccc2)nc2cn(-c3ccccc3)nc21 ZINC000095581129 185010995 /nfs/dbraw/zinc/01/09/95/185010995.db2.gz OSXQTDKHWVGIFS-UHFFFAOYSA-N 0 0 287.326 3.065 1 0 CGAFRN CC(=O)N1C[C@H](Cc2ccccc2)C(c2ccccc2)=N1 ZINC000095579433 185011514 /nfs/dbraw/zinc/01/15/14/185011514.db2.gz SEHXMGVQUDTTFH-KRWDZBQOSA-N 0 0 278.355 3.112 1 0 CGAFRN Oc1ccc(-c2nnc(-c3ccccc3F)s2)c(O)c1 ZINC000095590244 185013884 /nfs/dbraw/zinc/01/38/84/185013884.db2.gz GVQJVTUXQYBGOP-UHFFFAOYSA-N 0 0 288.303 3.422 1 0 CGAFRN Cc1ccc(SN2c3ccccc3C(=O)C2=O)cc1 ZINC000095593467 185014228 /nfs/dbraw/zinc/01/42/28/185014228.db2.gz ZCGNEPFJYXMRHW-UHFFFAOYSA-N 0 0 269.325 3.232 1 0 CGAFRN COc1ccc([C@H](C)NC(=O)[C@H]2C[C@@H]2c2ccccc2)cn1 ZINC000095591944 185014605 /nfs/dbraw/zinc/01/46/05/185014605.db2.gz OVZADJRHVKKFJT-MAZHCROVSA-N 0 0 296.370 3.071 1 0 CGAFRN c1ncc(-c2nnc(SCc3ccccc3)o2)o1 ZINC000095755272 185026561 /nfs/dbraw/zinc/02/65/61/185026561.db2.gz GKMKKWWZOXQCPE-UHFFFAOYSA-N 0 0 259.290 3.017 1 0 CGAFRN Cc1cccc(-n2ncc3c2c2ccccc2oc3=O)c1 ZINC000096928586 185132210 /nfs/dbraw/zinc/13/22/10/185132210.db2.gz WAKDGZIJGSNIJV-UHFFFAOYSA-N 0 0 276.295 3.440 1 0 CGAFRN O=c1oc2cnn(-c3ccccc3)c2c2ccccc12 ZINC000084655201 178910774 /nfs/dbraw/zinc/91/07/74/178910774.db2.gz QEYDSGKETYEGAP-UHFFFAOYSA-N 0 0 262.268 3.132 1 0 CGAFRN O=C(Nc1cc2c3ccccc3nc-2c[nH]1)C(F)(F)F ZINC000100683022 185722795 /nfs/dbraw/zinc/72/27/95/185722795.db2.gz ATWIGFUWDRKKEX-UHFFFAOYSA-N 0 0 279.221 3.169 1 0 CGAFRN Clc1ccc(Nc2nnnc3ccc(Cl)nc32)cc1 ZINC000103271996 185824456 /nfs/dbraw/zinc/82/44/56/185824456.db2.gz PQYUVPYBJYIGGO-UHFFFAOYSA-N 0 0 292.129 3.470 1 0 CGAFRN Cc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@]3(C)C2=O)c(C)c1 ZINC000004008968 368525451 /nfs/dbraw/zinc/52/54/51/368525451.db2.gz BBXMTKCKPIFHJE-OSDKZWGASA-N 0 0 281.355 3.005 1 0 CGAFRN O=c1[nH]c2ccccc2c2cn(-c3cccc(F)c3)nc21 ZINC000013672174 184533767 /nfs/dbraw/zinc/53/37/67/184533767.db2.gz FYGVSEPWSDKUAY-UHFFFAOYSA-N 0 0 279.274 3.006 1 0 CGAFRN CC(=O)OC(C)(C)[C@H]1CC[C@@]2(C)CO[C@@]3(C)C=CO[C@@]23C1 ZINC000005352276 170088566 /nfs/dbraw/zinc/08/85/66/170088566.db2.gz YARAJYKHRCCDLG-HJWJTTGWSA-N 0 0 294.391 3.206 1 0 endogenous,in-man CGAFRN CCOC(=O)[C@H]1Nc2ccccc2[C@@H]2c3ccccc3C[C@@H]21 ZINC000005499753 170104798 /nfs/dbraw/zinc/10/47/98/170104798.db2.gz AMIRNFOXZZCGBG-SZMVWBNQSA-N 0 0 293.366 3.348 1 0 CGAFRN CCN1c2ccc(C)cc2N(C)C(=O)c2cccnc21 ZINC000005842748 170146243 /nfs/dbraw/zinc/14/62/43/170146243.db2.gz FIGRBQAMMXFIMA-UHFFFAOYSA-N 0 0 267.332 3.138 1 0 CGAFRN Cc1ccc(C)c(C[S@@](=O)c2nc3ccccc3[nH]2)c1N ZINC000005892346 170151158 /nfs/dbraw/zinc/15/11/58/170151158.db2.gz AMUYMXGHHNLGLE-NRFANRHFSA-N 0 0 299.399 3.070 1 0 CGAFRN COCO[C@H]1/C=C/CCCCc2oc(cc2C)C1 ZINC000006484956 170205351 /nfs/dbraw/zinc/20/53/51/170205351.db2.gz SDRSFTOWEYDHAW-IYNGYCSASA-N 0 0 250.338 3.402 1 0 CGAFRN Nc1cc(Cl)nc(OCc2cccc3ccccc32)n1 ZINC000006584207 170215773 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CCC(=O)Oc1ccc(NC(=O)c2cccc(OC)c2)cc1 ZINC000045167038 175319240 /nfs/dbraw/zinc/31/92/40/175319240.db2.gz IMUVMZZMNSQPHZ-UHFFFAOYSA-N 0 0 299.326 3.263 1 0 CGAFRN c1nnn(-c2ccncc2)c1-c1ccc2ccccc2c1 ZINC000071281781 176108775 /nfs/dbraw/zinc/10/87/75/176108775.db2.gz HDRATJLMZLLEKE-UHFFFAOYSA-N 0 0 272.311 3.483 1 0 CGAFRN COc1cccc2c(=O)c3c([nH]c12)CCC(C)(C)C3 ZINC000072107357 176316917 /nfs/dbraw/zinc/31/69/17/176316917.db2.gz UGRLZETXTVPLGO-UHFFFAOYSA-N 0 0 257.333 3.052 1 0 CGAFRN O=c1c2c([nH]c3cc(C(F)(F)F)ccc13)CCC2 ZINC000072109833 176317780 /nfs/dbraw/zinc/31/77/80/176317780.db2.gz WFMYOWVLTUNEOK-UHFFFAOYSA-N 0 0 253.223 3.036 1 0 CGAFRN CC[C@H](c1ccc(O)c(OC)c1)c1ccc(O)cc1O ZINC000072118770 176319016 /nfs/dbraw/zinc/31/90/16/176319016.db2.gz JTBSUSBYTYRXQK-GFCCVEGCSA-N 0 0 274.316 3.354 1 0 CGAFRN Fc1ccc(COc2ccc(-c3ccccn3)nn2)c(F)c1 ZINC000072126937 176320427 /nfs/dbraw/zinc/32/04/27/176320427.db2.gz JQMOOJVMLNHLIW-UHFFFAOYSA-N 0 0 299.280 3.396 1 0 CGAFRN COC(=O)C/C=C1\c2ccc(F)cc2[C@H](OC)[C@H]1C ZINC000072141335 176323492 /nfs/dbraw/zinc/32/34/92/176323492.db2.gz HYAYSIHZRYUQFO-UOQPEVDFSA-N 0 0 264.296 3.109 1 0 CGAFRN CC(=O)c1cc2ncc(C(=O)N[C@H]3CCCC[C@@H]3C)cc2[nH]1 ZINC000072323699 275803246 /nfs/dbraw/zinc/80/32/46/275803246.db2.gz DRKVDZKYZCGWBX-GWCFXTLKSA-N 0 0 299.374 3.074 2 0 CGAFRN CC(C)OC1=NNC(=O)C1=Cc1c[nH]c2ccccc12 ZINC000063298496 519752894 /nfs/dbraw/zinc/75/28/94/519752894.db2.gz RRUJKDOVAZSBLK-KPKJPENVSA-N 0 0 269.304 3.260 1 0 CGAFRN Cc1nc2cc(C)ccn2c1C(=O)NCc1cccc(F)c1 ZINC000068267270 527118695 /nfs/dbraw/zinc/11/86/95/527118695.db2.gz BWXUGJGNGYRXEB-UHFFFAOYSA-N 0 0 297.333 3.020 1 0 CGAFRN C/C=C/C=C/C=C\CC/C=C/C=C/C(=O)NC(C)(C)O ZINC000033831652 560088713 /nfs/dbraw/zinc/08/87/13/560088713.db2.gz BHHBIFKHVGSQFJ-JDXPBYPHSA-N 0 0 275.392 3.412 1 0 biogenic,in-vitro CGAFRN CO/C(=C1/C(=O)Nc2ccccc21)c1ccccc1 ZINC000014557381 560222372 /nfs/dbraw/zinc/22/23/72/560222372.db2.gz VRJYLVZCUCQVBL-CCEZHUSRSA-N 0 0 251.285 3.153 1 0 in-vitro CGAFRN c1coc(C[N@@H+]2CCC[C@@H](Nc3ccc4n[nH]cc4c3)C2)c1 ZINC000028640649 581092277 /nfs/dbraw/zinc/09/22/77/581092277.db2.gz FLZNZODFDWZMJE-OAHLLOKOSA-N 0 0 296.374 3.232 1 0 CGAFRN CCCC[C@H]1C(c2ccc(O)cc2)=c2ccc3n2[C@@H]1C=CC=3 ZINC000026480318 581098032 /nfs/dbraw/zinc/09/80/32/581098032.db2.gz GVUBCERAZZENNS-QZTJIDSGSA-N 0 0 291.394 3.104 1 0 CGAFRN COc1ccc(-c2nnc3sc(-c4ccoc4)nn32)cc1 ZINC000096904281 185128000 /nfs/dbraw/zinc/12/80/00/185128000.db2.gz BEBHKCHGOXBQFM-UHFFFAOYSA-N 0 0 298.327 3.121 1 0 CGAFRN CC(C)[C@H](NC(=O)c1ccccc1)C(=O)c1ccccc1 ZINC000084713751 178919336 /nfs/dbraw/zinc/91/93/36/178919336.db2.gz PSRIITMRDHAAHN-INIZCTEOSA-N 0 0 281.355 3.324 1 0 CGAFRN Nc1nc2ccccc2c2nc(-c3ccccc3)[nH]c21 ZINC000100655661 185721916 /nfs/dbraw/zinc/72/19/16/185721916.db2.gz AAGHBOZWUJXDTQ-UHFFFAOYSA-N 0 0 260.300 3.312 1 0 in-vivo CGAFRN O=C(c1ccn(-c2ccc(O)cc2)c1)c1ccccc1 ZINC000169311945 188657196 /nfs/dbraw/zinc/65/71/96/188657196.db2.gz TUWUBWLFGQNINR-UHFFFAOYSA-N 0 0 263.296 3.414 1 0 CGAFRN CN(C)C(=O)Cc1c2ccccc2[nH]c1-c1ccccc1 ZINC000000008137 169505855 /nfs/dbraw/zinc/50/58/55/169505855.db2.gz RVPIQASKQHYEBT-UHFFFAOYSA-N 0 0 278.355 3.466 1 0 in-vivo CGAFRN O=C(CCn1cccc1)N[C@H]1CCCc2ccccc21 ZINC000004110699 169933894 /nfs/dbraw/zinc/93/38/94/169933894.db2.gz DMSDDYHDYGGGDK-INIZCTEOSA-N 0 0 268.360 3.072 3 0 CGAFRN CCOc1ccccc1CNC(=O)c1cc2occc2n1C ZINC000005135198 170069670 /nfs/dbraw/zinc/06/96/70/170069670.db2.gz WITLFDWLMRGSPW-UHFFFAOYSA-N 0 0 298.342 3.100 3 0 CGAFRN CCc1ccccc1NC(=O)Cn1cc2c(n1)CC[C@H](C)C2 ZINC000005148281 170070942 /nfs/dbraw/zinc/07/09/42/170070942.db2.gz QKLGGUJOXMAMKM-ZDUSSCGKSA-N 0 0 297.402 3.209 1 0 CGAFRN O=C(Nc1ccccc1)Nc1ccc2cnccc2n1 ZINC000005939050 170158860 /nfs/dbraw/zinc/15/88/60/170158860.db2.gz JVJHTUPTQFXVHH-UHFFFAOYSA-N 0 0 264.288 3.274 1 0 CGAFRN CC(C)=CCN1CCn2c(=O)[nH]c3cccc(c32)[C@H]1C ZINC000006490996 170206132 /nfs/dbraw/zinc/20/61/32/170206132.db2.gz HTESJNMSDCJHEM-GFCCVEGCSA-N 0 0 271.364 3.085 1 0 CGAFRN CC(=O)N1Cc2ccccc2CCc2ccccc21 ZINC000006733333 170236569 /nfs/dbraw/zinc/23/65/69/170236569.db2.gz IFIUAJMVHXAYCZ-UHFFFAOYSA-N 0 0 251.329 3.338 1 0 CGAFRN CC1(C)c2cccnc2N(c2ccc(F)cc2F)C1=O ZINC000026647701 171494628 /nfs/dbraw/zinc/49/46/28/171494628.db2.gz VEIKODSBNJRFAI-UHFFFAOYSA-N 0 0 274.270 3.316 1 0 CGAFRN Cc1cc(-n2cnc(C(F)(F)F)c2)cc2ccc(=O)[nH]c12 ZINC000027654603 171527097 /nfs/dbraw/zinc/52/70/97/171527097.db2.gz UVBZLXTWVAYPSH-UHFFFAOYSA-N 0 0 293.248 3.041 1 0 CGAFRN CCC1(CC)C(=O)N(c2ccc(Cl)cc2)C1=O ZINC000029134152 171587774 /nfs/dbraw/zinc/58/77/74/171587774.db2.gz OLTNZRPORZSULJ-UHFFFAOYSA-N 0 0 251.713 3.020 1 0 CGAFRN CCCCn1c(C)c2c(c1C)[C@@](C)(C(N)=O)CC2(C)C ZINC000039215396 174165983 /nfs/dbraw/zinc/16/59/83/174165983.db2.gz CGLRGASXLYYYRP-KRWDZBQOSA-N 0 0 276.424 3.329 1 0 CGAFRN Cc1ccc2c(c1)c(=O)n(C)c1c2CCOc2ccccc2-1 ZINC000040394895 174252916 /nfs/dbraw/zinc/25/29/16/174252916.db2.gz MYZNBHPCHKECJT-UHFFFAOYSA-N 0 0 291.350 3.449 1 0 CGAFRN O=c1[nH]c2occ(-c3ccc(F)cc3)c2n2cccc12 ZINC000040402014 174253412 /nfs/dbraw/zinc/25/34/12/174253412.db2.gz HWTXMDMKCBTMQM-UHFFFAOYSA-N 0 0 268.247 3.180 1 0 CGAFRN Oc1cccc(-c2nnc(-c3cccc(O)c3)s2)c1 ZINC000040836158 174418731 /nfs/dbraw/zinc/41/87/31/174418731.db2.gz KZZBPNSRBQBVII-UHFFFAOYSA-N 0 0 270.313 3.283 1 0 in-vivo CGAFRN CC(C)C[C@]1(C)NC(=N)N(Cc2cccc(Cl)c2)C1=O ZINC000045245450 175336403 /nfs/dbraw/zinc/33/64/03/175336403.db2.gz SMHLWQCDIJPLEC-HNNXBMFYSA-N 0 0 293.798 3.011 1 0 CGAFRN Nc1cccnc1-c1ccc(N2CCCCCC2)nc1 ZINC000045256221 175336883 /nfs/dbraw/zinc/33/68/83/175336883.db2.gz AMEIUIUECAKKDP-UHFFFAOYSA-N 0 0 268.364 3.106 1 0 CGAFRN Oc1ccc([C@@H](O)[C@@H]2CCc3ccccc3C2)cc1 ZINC000045301313 175354895 /nfs/dbraw/zinc/35/48/95/175354895.db2.gz UHFWNGBXQOFCIN-NVXWUHKLSA-N 0 0 254.329 3.231 1 0 CGAFRN CNC(=O)c1cc2c(o1)c(OC)ccc2-c1ccccc1 ZINC000045336671 175360722 /nfs/dbraw/zinc/36/07/22/175360722.db2.gz ZEXOXSNYGZPVRD-UHFFFAOYSA-N 0 0 281.311 3.468 1 0 CGAFRN COc1ccc(-c2cc3occ(C)c3c(=O)o2)cc1OC ZINC000045394029 175376147 /nfs/dbraw/zinc/37/61/47/175376147.db2.gz PNDAVRXNNKVQRL-UHFFFAOYSA-N 0 0 286.283 3.379 1 0 CGAFRN CCOc1cc(-c2c(C)noc2C)cc([C@@H](C)O)c1 ZINC000072114946 176318149 /nfs/dbraw/zinc/31/81/49/176318149.db2.gz AONNGYBECNOVTK-SNVBAGLBSA-N 0 0 261.321 3.410 1 0 in-vitro CGAFRN CCCOc1ccc2nc(-c3cccc(OC)c3)cn2n1 ZINC000072171093 176332872 /nfs/dbraw/zinc/33/28/72/176332872.db2.gz DKVQLILNIXFWKH-UHFFFAOYSA-N 0 0 283.331 3.194 1 0 CGAFRN c1[nH]c2ncccc2c1-c1ccnc(NC2CCCC2)n1 ZINC000072176616 176334204 /nfs/dbraw/zinc/33/42/04/176334204.db2.gz QHFNJRCDIWSRHY-UHFFFAOYSA-N 0 0 279.347 3.374 1 0 CGAFRN Cc1ccccc1-c1nc(CN2CC=CCC2)co1 ZINC000072184186 176335382 /nfs/dbraw/zinc/33/53/82/176335382.db2.gz AVYAKTADSOENJK-UHFFFAOYSA-N 0 0 254.333 3.412 1 0 CGAFRN Cc1csc2cc(C(=O)Nc3nnc(C)s3)cnc12 ZINC000072323083 176369368 /nfs/dbraw/zinc/36/93/68/176369368.db2.gz YCKNKVWQIJXHIW-UHFFFAOYSA-N 0 0 290.373 3.017 2 0 CGAFRN CC(C)(C)n1cc(C(=O)NC2CCCC2)c2cccnc21 ZINC000072323132 176369376 /nfs/dbraw/zinc/36/93/76/176369376.db2.gz RHXSYZMKKGACNE-UHFFFAOYSA-N 0 0 285.391 3.464 2 0 CGAFRN COc1c(C)c(O)c2c(=O)cc(-c3ccccc3)oc2c1O ZINC000033830650 560088772 /nfs/dbraw/zinc/08/87/72/560088772.db2.gz AZOSEFFSTFSOBN-UHFFFAOYSA-N 0 0 298.294 3.188 1 0 biogenic,in-vitro CGAFRN COc1ccc2c(c1O)CC[C@H]1[C@](C)(CO)CCC[C@]21C ZINC000014660772 560224126 /nfs/dbraw/zinc/22/41/26/560224126.db2.gz XCYQROBARDDSAF-RYQLBKOJSA-N 0 0 290.403 3.403 1 0 biogenic,in-vitro CGAFRN COC(=O)c1cc2c3ccccc3[nH]c2c(OC)c1 ZINC000014445252 571707140 /nfs/dbraw/zinc/70/71/40/571707140.db2.gz GIKICDROPGNERQ-UHFFFAOYSA-N 0 0 255.273 3.116 1 0 endogenous,in-man CGAFRN CCC[C@]1(C)SC(NC2CCCCC2)=NC1=O ZINC000014978693 581091756 /nfs/dbraw/zinc/09/17/56/581091756.db2.gz NSCDVAPHBMDBSY-ZDUSSCGKSA-N 0 0 254.399 3.097 1 0 CGAFRN CC(=O)N1C[C@@H](Cc2ccccc2)C(c2ccccc2)=N1 ZINC000095579434 185011348 /nfs/dbraw/zinc/01/13/48/185011348.db2.gz SEHXMGVQUDTTFH-QGZVFWFLSA-N 0 0 278.355 3.112 1 0 CGAFRN COC(=O)C/C=C1/c2ccc(F)cc2[C@@H](OC)[C@@H]1C ZINC000096900395 185126763 /nfs/dbraw/zinc/12/67/63/185126763.db2.gz HYAYSIHZRYUQFO-INXWVZPQSA-N 0 0 264.296 3.109 1 0 CGAFRN CN(CCCOc1ccc(O)cc1)c1ccccc1 ZINC000096909380 185127983 /nfs/dbraw/zinc/12/79/83/185127983.db2.gz YTUUXZHWSIGOLS-UHFFFAOYSA-N 0 0 257.333 3.298 1 0 CGAFRN COc1ccc(C2=COc3cc(O)ccc3C2)cc1 ZINC000096908504 185128183 /nfs/dbraw/zinc/12/81/83/185128183.db2.gz BWAUURSNSPNMMP-UHFFFAOYSA-N 0 0 254.285 3.377 1 0 CGAFRN OCc1ccc(Cn2c3cc(CO)oc3c3ccccc32)o1 ZINC000096917721 185129655 /nfs/dbraw/zinc/12/96/55/185129655.db2.gz XONHPDIFFMAFLA-UHFFFAOYSA-N 0 0 297.310 3.013 1 0 CGAFRN CC[NH2+]C[C@]1(C)[C@H]2CC3=C(C(=O)[O-])CC[C@]31[C@H](C)CC2 ZINC000085549160 290863416 /nfs/dbraw/zinc/86/34/16/290863416.db2.gz CWUJOQSWMNFGAG-SKNMWMDOSA-N 0 0 277.408 3.213 1 0 biogenic,in-vitro CGAFRN C[NH2+]CC[C@@]1(C)[C@H]2CC3=C(C(=O)[O-])CC[C@]31[C@H](C)CC2 ZINC000085549156 290863588 /nfs/dbraw/zinc/86/35/88/290863588.db2.gz ZGTYQPZHJGUVFN-UDVXPWBQSA-N 0 0 277.408 3.213 1 0 biogenic,in-vitro CGAFRN COc1ccc(CCc2cc(O)c(C)c(O)c2)c(OC)c1 ZINC000085648743 290865938 /nfs/dbraw/zinc/86/59/38/290865938.db2.gz QWXMRPWGENDBIK-UHFFFAOYSA-N 0 0 288.343 3.209 1 0 biogenic,in-vitro CGAFRN Cc1ccccc1-n1nnc2cnc3ccccc3c21 ZINC000000005128 169504165 /nfs/dbraw/zinc/50/41/65/169504165.db2.gz SUVDWKRTIIAZGV-UHFFFAOYSA-N 0 0 260.300 3.277 1 0 CGAFRN CCOc1nc(-c2ccncc2)nc2ccccc21 ZINC000000509916 169659185 /nfs/dbraw/zinc/65/91/85/169659185.db2.gz VYCJYEUZHSBKOY-UHFFFAOYSA-N 0 0 251.289 3.091 3 0 CGAFRN CCN1C(=S)N[C@H]2c3cc(C)ccc3O[C@@]13CCC[C@H]23 ZINC000005005789 285179567 /nfs/dbraw/zinc/17/95/67/285179567.db2.gz BJRKXPAFTFZQSY-IVMMDQJWSA-N 0 0 288.416 3.135 1 0 CGAFRN Cc1noc(C)c1-c1cc(NCc2ccccc2)ncn1 ZINC000004267174 169950829 /nfs/dbraw/zinc/95/08/29/169950829.db2.gz YLFJZEVEHLVWNB-UHFFFAOYSA-N 0 0 280.331 3.361 1 0 CGAFRN COc1ccc(-c2cc(=O)c3ccccc3[nH]2)c(OC)c1 ZINC000005503145 170105080 /nfs/dbraw/zinc/10/50/80/170105080.db2.gz QWXAGJWYDYRTSP-UHFFFAOYSA-N 0 0 281.311 3.212 1 0 CGAFRN O=C1[C@@H]2S[C@]34c5c2c2ccccc2n5CC[C@@H]3CCCN14 ZINC000005582903 170116382 /nfs/dbraw/zinc/11/63/82/170116382.db2.gz ITNGIFCBHPWDIL-IXBGWNDUSA-N 0 0 296.395 3.238 1 0 CGAFRN O[C@H](c1cccnc1)C(F)(F)c1nc2ccccc2o1 ZINC000005940177 170159423 /nfs/dbraw/zinc/15/94/23/170159423.db2.gz DPOYSAWKTPAZQU-GFCCVEGCSA-N 0 0 276.242 3.048 1 0 CGAFRN Cc1cc(C)c2c(=O)cc(-c3cccc(F)c3)nc-2[nH]1 ZINC000006484261 170204911 /nfs/dbraw/zinc/20/49/11/170204911.db2.gz JNJKKBAULISGAT-UHFFFAOYSA-N 0 0 268.291 3.346 1 0 CGAFRN Cc1cc(C)c2c(=O)cc(-c3ccc(F)cc3)nc-2[nH]1 ZINC000006484254 170205026 /nfs/dbraw/zinc/20/50/26/170205026.db2.gz KGFUEOKHUVKWBU-UHFFFAOYSA-N 0 0 268.291 3.346 1 0 CGAFRN Cc1ccc(-n2cc(-c3ccccc3)[nH]c2=O)cc1F ZINC000006506185 170208122 /nfs/dbraw/zinc/20/81/22/170208122.db2.gz VLAGPVXLGPGIGL-UHFFFAOYSA-N 0 0 268.291 3.280 3 0 aggregator CGAFRN COc1cccc(C=Cc2nc3ccccc3c(=O)[nH]2)c1 ZINC000006618270 170219290 /nfs/dbraw/zinc/21/92/90/170219290.db2.gz ASTCWSGSTBEOBE-MDZDMXLPSA-N 0 0 278.311 3.102 1 0 CGAFRN CCOC(=O)N[C@H]1CC(C)(C)Oc2ccc(F)cc21 ZINC000013608367 170569038 /nfs/dbraw/zinc/56/90/38/170569038.db2.gz MXZWTOBTXDYALL-NSHDSACASA-N 0 0 267.300 3.174 1 0 CGAFRN CCNC(=S)N[C@@H]1CC(C)(C)Oc2ccc(Cl)cc21 ZINC000013608308 170569053 /nfs/dbraw/zinc/56/90/53/170569053.db2.gz IGGNYLXBELCLMB-LLVKDONJSA-N 0 0 298.839 3.426 1 0 CGAFRN COc1ccc2c(c1)OC(=O)C[C@@H]2c1ccccc1OC ZINC000013813678 170597066 /nfs/dbraw/zinc/59/70/66/170597066.db2.gz RFIPNSBNUGWGCD-CQSZACIVSA-N 0 0 284.311 3.145 3 0 CGAFRN O=C1N[C@@H]2CCCCC[C@H]2N1c1nc2cc(F)ccc2o1 ZINC000026660973 171495210 /nfs/dbraw/zinc/49/52/10/171495210.db2.gz ACMQMUZDLQDWTK-ZYHUDNBSSA-N 0 0 289.310 3.198 1 0 CGAFRN Nc1nc2ccccc2c2c1ncn2CCc1ccccc1 ZINC000028477183 171560688 /nfs/dbraw/zinc/56/06/88/171560688.db2.gz AVLWJYORVXCOHI-UHFFFAOYSA-N 0 0 288.354 3.409 1 0 CGAFRN O=C(Nc1cccc2n[nH]cc21)N[C@H]1CCc2ccccc21 ZINC000028964959 171582328 /nfs/dbraw/zinc/58/23/28/171582328.db2.gz RWTGUVQQZUDDEW-HNNXBMFYSA-N 0 0 292.342 3.372 1 0 CGAFRN COc1ccc2[nH]c3c(c2c1)-c1ccccc1CNC3=O ZINC000035259484 172091938 /nfs/dbraw/zinc/09/19/38/172091938.db2.gz NGZLWBPDIUBPBD-UHFFFAOYSA-N 0 0 278.311 3.087 1 0 CGAFRN Cc1c2c(c(C)n1C(C)C)[C@](C)(C(N)=O)CC2(C)C ZINC000039215399 174166151 /nfs/dbraw/zinc/16/61/51/174166151.db2.gz XAMRLPDBUZOPLG-MRXNPFEDSA-N 0 0 262.397 3.110 1 0 CGAFRN Cc1c2c(c(C)n1C(C)C)[C@@](C)(C(N)=O)CC2(C)C ZINC000039215398 174166168 /nfs/dbraw/zinc/16/61/68/174166168.db2.gz XAMRLPDBUZOPLG-INIZCTEOSA-N 0 0 262.397 3.110 1 0 CGAFRN CCSC1=N[C@H](C)C(=O)N1c1cc(Cl)ccc1C ZINC000040374258 174249377 /nfs/dbraw/zinc/24/93/77/174249377.db2.gz AORNBGONSDRVQE-SECBINFHSA-N 0 0 282.796 3.493 1 0 CGAFRN COc1ccc(/C=C2/C(=O)Nc3cc(F)ccc32)cc1O ZINC000040379999 174250005 /nfs/dbraw/zinc/25/00/05/174250005.db2.gz FJRDANREFVVGJB-WUXMJOGZSA-N 0 0 285.274 3.033 1 0 CGAFRN CC1(C)C[C@]12NC(=O)N(c1cc(Cl)cc(Cl)c1)C2=O ZINC000040380311 174250438 /nfs/dbraw/zinc/25/04/38/174250438.db2.gz VGGJWGFXXDQGPR-CYBMUJFWSA-N 0 0 299.157 3.218 1 0 CGAFRN CNc1ccc(-c2cnc(N)nc2-c2ccccc2O)cc1 ZINC000040393799 174252804 /nfs/dbraw/zinc/25/28/04/174252804.db2.gz AIHLZNKSTMIBPW-UHFFFAOYSA-N 0 0 292.342 3.140 1 0 CGAFRN O=C1Nc2ccccc2/C1=C1\C(=O)Nc2cc(Cl)ccc21 ZINC000040406272 174254058 /nfs/dbraw/zinc/25/40/58/174254058.db2.gz GFASQEFGFFIHLW-BUHFOSPRSA-N 0 0 296.713 3.155 1 0 CGAFRN O[C@@H](c1ccc(Cl)cc1)c1ccnc(-c2ccccn2)n1 ZINC000040564862 174336707 /nfs/dbraw/zinc/33/67/07/174336707.db2.gz WUDZCQHMVXIBMK-HNNXBMFYSA-N 0 0 297.745 3.274 1 0 CGAFRN COc1ccc(O/C=C/c2cc(O)cc(OC)c2)cc1 ZINC000040972887 174443245 /nfs/dbraw/zinc/44/32/45/174443245.db2.gz NNGQIBZQMGWFMR-BQYQJAHWSA-N 0 0 272.300 3.459 1 0 CGAFRN CCc1nn(CCO)c(CC)c1Oc1ccc(F)cc1F ZINC000045257200 175336786 /nfs/dbraw/zinc/33/67/86/175336786.db2.gz JZZVRVUZKQKVCK-UHFFFAOYSA-N 0 0 296.317 3.071 1 0 CGAFRN CCN(CC)C(=S)CSC(=S)N(CC)CC ZINC000045318846 175358909 /nfs/dbraw/zinc/35/89/09/175358909.db2.gz CNCIYWYBJUTHQW-UHFFFAOYSA-N 0 0 278.512 3.016 1 0 CGAFRN Cc1cc(NCc2coc(-c3ccc(C)cc3)n2)n(C)n1 ZINC000072102710 176315843 /nfs/dbraw/zinc/31/58/43/176315843.db2.gz OZZRMNOFFLPOSJ-UHFFFAOYSA-N 0 0 282.347 3.304 1 0 CGAFRN O=C(Nc1ncc(C(F)(F)F)s1)c1ccccc1O ZINC000072108734 176316935 /nfs/dbraw/zinc/31/69/35/176316935.db2.gz CCDOELAIRNZSNU-UHFFFAOYSA-N 0 0 288.250 3.120 1 0 CGAFRN CN1CCC(=O)[C@@H](C(c2ccccc2)c2ccccc2)C1 ZINC000072114845 176318210 /nfs/dbraw/zinc/31/82/10/176318210.db2.gz IBEBXHWZADKACZ-KRWDZBQOSA-N 0 0 279.383 3.339 1 0 CGAFRN CC(=O)N[C@H](CC(=O)c1ccccc1)c1cccs1 ZINC000072113684 176318571 /nfs/dbraw/zinc/31/85/71/176318571.db2.gz XQEYZDAREZFJNR-CYBMUJFWSA-N 0 0 273.357 3.198 1 0 CGAFRN CC1(C)CC[C@@H]2C[C@H](C3=NC(=S)NCC3)CC[C@@H]2O1 ZINC000072135802 176322317 /nfs/dbraw/zinc/32/23/17/176322317.db2.gz DBPYTVOGZTZSAW-WZRBSPASSA-N 0 0 280.437 3.491 1 0 CGAFRN O=C1C[C@@H](c2ccccc2F)n2c3ccccc3nc2N1 ZINC000072178740 176334765 /nfs/dbraw/zinc/33/47/65/176334765.db2.gz JEMCRMBKFAQHEK-AWEZNQCLSA-N 0 0 281.290 3.107 1 0 CGAFRN Cc1ccc(OCc2cn(Cc3ccccc3)nn2)cc1 ZINC000072180624 176334865 /nfs/dbraw/zinc/33/48/65/176334865.db2.gz KFXHKNODLLQYRP-UHFFFAOYSA-N 0 0 279.343 3.214 1 0 CGAFRN C=CC1=C(C(=O)NC(C)(C)C)[C@@H](c2ccc(F)cc2)OC1 ZINC000073224138 176462322 /nfs/dbraw/zinc/46/23/22/176462322.db2.gz SOBSUQJHABLXLQ-OAHLLOKOSA-N 0 0 289.350 3.294 1 0 CGAFRN O=C1[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]2C(=O)N1c1cccc2ccccc21 ZINC000000990240 280321114 /nfs/dbraw/zinc/32/11/14/280321114.db2.gz ZQKAEDZRDAKWCT-GANFFNEQSA-N 0 0 289.334 3.151 1 0 CGAFRN COc1ccc(/C=C/c2ccc(N)cc2)c(OC)c1 ZINC000053243393 523404353 /nfs/dbraw/zinc/40/43/53/523404353.db2.gz CPBHGSOSBBDXHN-ZZXKWVIFSA-N 0 0 255.317 3.456 1 0 in-vivo CGAFRN COc1ccccc1-c1c[nH]c([C@@H](O)c2ccc(C)cc2)n1 ZINC000061906353 524265371 /nfs/dbraw/zinc/26/53/71/524265371.db2.gz OYDOUZNVAGSIKA-KRWDZBQOSA-N 0 0 294.354 3.475 3 0 CGAFRN COc1ccc(O)cc1CCCc1ccc(O)c(OC)c1 ZINC000095909877 560059436 /nfs/dbraw/zinc/05/94/36/560059436.db2.gz GDFQDNKQRITJNI-UHFFFAOYSA-N 0 0 288.343 3.290 1 0 biogenic,in-vitro CGAFRN COc1cc(OC)c2c(c1)O[C@@H](c1ccc(O)cc1)CC2 ZINC000014806178 571723921 /nfs/dbraw/zinc/72/39/21/571723921.db2.gz AVMGPGZQJKDABF-OAHLLOKOSA-N 0 0 286.327 3.476 1 0 endogenous,in-man CGAFRN Oc1cccc(C2=NO[C@@H](Cc3ccccc3)C2)c1 ZINC000095582193 185010997 /nfs/dbraw/zinc/01/09/97/185010997.db2.gz CMZNXRVWBPGLJF-HNNXBMFYSA-N 0 0 253.301 3.128 1 0 CGAFRN COc1c2ccoc2c(Br)c2oc(=O)ccc12 ZINC000095595357 185014321 /nfs/dbraw/zinc/01/43/21/185014321.db2.gz FKXTUCYZHYDXTF-UHFFFAOYSA-N 0 0 295.088 3.310 1 0 CGAFRN CCCC[C@@H]1Cc2[nH]c(=S)[nH]c(=O)c2[C@@H](C(C)C)O1 ZINC000095603341 185015007 /nfs/dbraw/zinc/01/50/07/185015007.db2.gz NQJBDYJOZWYLCS-BXKDBHETSA-N 0 0 282.409 3.261 3 0 CGAFRN COc1ccc(-c2cc(-c3cc(O)cc(O)c3)[nH]n2)cc1 ZINC000096906720 185127488 /nfs/dbraw/zinc/12/74/88/185127488.db2.gz HBCOWNJVKNDAQM-UHFFFAOYSA-N 0 0 282.299 3.164 1 0 CGAFRN N[C@@H](C(=O)NCc1ccccc1)c1cc2ccccc2s1 ZINC000084722984 178920963 /nfs/dbraw/zinc/92/09/63/178920963.db2.gz IOIWKZYZJJLIAR-MRXNPFEDSA-N 0 0 296.395 3.218 1 0 CGAFRN CNC(=O)/C(=C/c1ccccc1F)c1ccccc1 ZINC000103272779 185824041 /nfs/dbraw/zinc/82/40/41/185824041.db2.gz XRYRVRGGSAWOPG-SDNWHVSQSA-N 0 0 255.292 3.112 1 0 CGAFRN CCn1nc(C)cc1C(=O)NCc1ccc(C(C)(C)C)cc1 ZINC000103195224 397648565 /nfs/dbraw/zinc/64/85/65/397648565.db2.gz ZNAHGMNMWRFJBX-UHFFFAOYSA-N 0 0 299.418 3.439 1 0 CGAFRN O=C1CCC2(C[C@@H]1CCSc1ccccc1)OCCO2 ZINC000003596962 169900086 /nfs/dbraw/zinc/90/00/86/169900086.db2.gz HAUZBNPTOCRVHI-ZDUSSCGKSA-N 0 0 292.400 3.281 1 0 CGAFRN CCn1c(C(=O)N2CCCCC2)cc2sccc21 ZINC000005036472 170059063 /nfs/dbraw/zinc/05/90/63/170059063.db2.gz XKBOHGHFENCUIG-UHFFFAOYSA-N 0 0 262.378 3.349 1 0 CGAFRN CCOc1ccc(CNC(=O)c2cc3occc3n2C)cc1 ZINC000005135174 170069532 /nfs/dbraw/zinc/06/95/32/170069532.db2.gz KQTOWRBBABPHMA-UHFFFAOYSA-N 0 0 298.342 3.100 1 0 CGAFRN Clc1cc2nn([C@@H]3CCCCO3)nc2cc1Cl ZINC000005822722 170144187 /nfs/dbraw/zinc/14/41/87/170144187.db2.gz DWHDCRWNFDQGGZ-NSHDSACASA-N 0 0 272.135 3.437 1 0 CGAFRN Cc1cc(C)c2c(n1)Oc1ccccc1C(=O)N2C ZINC000005930773 170157009 /nfs/dbraw/zinc/15/70/09/170157009.db2.gz NDBTYHQRGRAHID-UHFFFAOYSA-N 0 0 254.289 3.081 1 0 CGAFRN COc1ccc(/N=c2\ssnc2Cl)cc1OC ZINC000006484625 170205117 /nfs/dbraw/zinc/20/51/17/170205117.db2.gz XLGKLAWAGIZLKI-BENRWUELSA-N 0 0 288.781 3.108 1 0 CGAFRN Cc1ccc2c(c1)Oc1ccc(O)cc1C(=O)N2C ZINC000006522949 170209487 /nfs/dbraw/zinc/20/94/87/170209487.db2.gz DAQWPIAFUKEARE-UHFFFAOYSA-N 0 0 255.273 3.083 1 0 CGAFRN O=C1c2ccccc2N=C1C1C(=O)Nc2ccc(F)cc21 ZINC000006582968 170215955 /nfs/dbraw/zinc/21/59/55/170215955.db2.gz FYLWBNLJDXFSNQ-UHFFFAOYSA-N 0 0 280.258 3.330 1 0 CGAFRN COC(=O)c1cc2occc2n1Cc1cccc(OC)c1 ZINC000006820680 170246433 /nfs/dbraw/zinc/24/64/33/170246433.db2.gz WLXDBLMZLXDRFU-UHFFFAOYSA-N 0 0 285.299 3.078 1 0 CGAFRN Nc1ccc(O)c2c(=O)cc(-c3ccccc3Cl)oc12 ZINC000008680121 170345235 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296.407 3.026 1 0 biogenic,in-vitro CGAFRN CC(=O)Nc1nc(C)c(-c2cnc(C(C)(C)C)o2)s1 ZINC000095562221 185009260 /nfs/dbraw/zinc/00/92/60/185009260.db2.gz YPRWSTYMGINCCO-UHFFFAOYSA-N 0 0 279.365 3.362 1 0 CGAFRN C[C@H]1O[C@@H](C2CCCCC2)Cc2[nH]c(=S)[nH]c(=O)c21 ZINC000095569976 185010638 /nfs/dbraw/zinc/01/06/38/185010638.db2.gz GSHWNLAMYKMOKN-LDYMZIIASA-N 0 0 280.393 3.015 3 0 CGAFRN Cc1cccc(NC(=O)c2ccc(N3CCCCC3)nc2)n1 ZINC000095590484 136517426 /nfs/dbraw/zinc/51/74/26/136517426.db2.gz OJNOSJZOEDDKIT-UHFFFAOYSA-N 0 0 296.374 3.028 1 0 CGAFRN Oc1ccc([C@@H]2COC(c3c(F)cccc3F)=N2)cc1 ZINC000090558625 180004982 /nfs/dbraw/zinc/00/49/82/180004982.db2.gz URJSODFKEVCIAM-ZDUSSCGKSA-N 0 0 275.254 3.189 1 0 CGAFRN CCN1C(=S)N[C@H]2c3cc(C)ccc3O[C@@]13CCC[C@@H]23 ZINC000020216239 285179553 /nfs/dbraw/zinc/17/95/53/285179553.db2.gz BJRKXPAFTFZQSY-DUVNUKRYSA-N 0 0 288.416 3.135 1 0 CGAFRN C[C@@H]1[C@@H](C)CCC[C@@H]1NC(=O)COC(=O)CC1CCCC1 ZINC000004947158 170043939 /nfs/dbraw/zinc/04/39/39/170043939.db2.gz 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