smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CSC(=CC(=O)/C=C/c1ccc(-n2cnnc2)cc1)SC ZINC000095580630 185380904 /nfs/dbraw/zinc/38/09/04/185380904.db2.gz HNUSSAIDUNDAKN-VMPITWQZSA-N 0 0 317.439 3.417 1 30 DGEFRN COc1cc(C#C/C=C\C#Cc2ccccn2)cc(OC)c1OC ZINC000095591892 185381861 /nfs/dbraw/zinc/38/18/61/185381861.db2.gz UIWWQMNABCPXHB-PLNGDYQASA-N 0 0 319.360 3.067 1 30 DGEFRN C[C@@H](NC(=O)c1ccc(C#Cc2ccccn2)cn1)C(C)(C)C ZINC000096933570 185392747 /nfs/dbraw/zinc/39/27/47/185392747.db2.gz SJMHHWOCFNLISX-CQSZACIVSA-N 0 0 307.397 3.041 1 30 DGEFRN C#CCOc1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Cl ZINC000005112406 190620879 /nfs/dbraw/zinc/62/08/79/190620879.db2.gz FNHRETLPLGSTBV-UHFFFAOYSA-N 0 0 315.756 3.096 1 30 DGEFRN CNc1nc(C)c(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)s1 ZINC000071295787 190954533 /nfs/dbraw/zinc/95/45/33/190954533.db2.gz QDKGSEZSOATJJZ-VOTSOKGWSA-N 0 0 303.343 3.298 1 30 DGEFRN Cc1cn(/C(=N\O)c2cccnc2Oc2ccc(F)cc2)cn1 ZINC000072100991 191037111 /nfs/dbraw/zinc/03/71/11/191037111.db2.gz LSSSIQMRYPVTFM-HKWRFOASSA-N 0 0 312.304 3.202 1 30 DGEFRN Cc1ccc(NC(=O)C(=O)c2c[nH]c3cc(C#N)ccc32)cc1 ZINC000073141411 191282542 /nfs/dbraw/zinc/28/25/42/191282542.db2.gz GGQWANKJGPPFKA-UHFFFAOYSA-N 0 0 303.321 3.169 1 30 DGEFRN O=C1C=C2Oc3cc(O)c(O)cc3[C@H](c3ccccc3)[C@H]2CC1=O ZINC000073138012 191283209 /nfs/dbraw/zinc/28/32/09/191283209.db2.gz HJXNPCANOKBLNK-JEOXALJRSA-N 0 0 322.316 3.147 1 30 DGEFRN N#Cc1c2cccc3c2n(c1-c1ccc(F)cc1)CCNC3=O ZINC000003832215 181048004 /nfs/dbraw/zinc/04/80/04/181048004.db2.gz BYVZANXKKWSBJC-UHFFFAOYSA-N 0 0 305.312 3.062 1 30 DGEFRN CCc1ccn2c(c1)c(C(=O)OC)c1c2C(=O)C(C)=C(C)C1=O ZINC000073221239 191294618 /nfs/dbraw/zinc/29/46/18/191294618.db2.gz LFDRJTUHRORJMF-UHFFFAOYSA-N 0 0 311.337 3.004 1 30 DGEFRN CN(O)C(=O)Cc1ccc(OCc2cccc(Cl)c2)cc1 ZINC000005579248 181260041 /nfs/dbraw/zinc/26/00/41/181260041.db2.gz JCXGUOPPEAUVFZ-UHFFFAOYSA-N 0 0 305.761 3.309 1 30 DGEFRN CCC#C[C@@]1(C(F)(F)F)OC(=O)Nc2ccc([N+](=O)[O-])cc21 ZINC000014943900 181976144 /nfs/dbraw/zinc/97/61/44/181976144.db2.gz CSRAWQAIDODOJQ-GFCCVEGCSA-N 0 0 314.219 3.328 1 30 DGEFRN Cn1c2ccccc2c(=O)c2ccc(C#Cc3ccccn3)cc21 ZINC000015935754 182025351 /nfs/dbraw/zinc/02/53/51/182025351.db2.gz MRTMIRAOGXBYNB-UHFFFAOYSA-N 0 0 310.356 3.487 3 30 DGEFRN O=C1CCc2ccc(O)c(c2)Oc2ccc(cc2)[C@H]2O[C@@H]2CO1 ZINC000017174660 182078575 /nfs/dbraw/zinc/07/85/75/182078575.db2.gz COGWIGJGNQCZPK-SJLPKXTDSA-N 0 0 312.321 3.114 1 30 DGEFRN CO[C@@H](c1ccsc1)C(C#N)(C#N)/N=C/c1ccsc1 ZINC000018116584 182093946 /nfs/dbraw/zinc/09/39/46/182093946.db2.gz QMVSCORXLFKVFB-WJXQYMNISA-N 0 0 301.396 3.402 1 30 DGEFRN O=C1C=C(Nc2ccc(C(F)(F)F)cc2)C(=O)c2cccnc21 ZINC000026489524 182442766 /nfs/dbraw/zinc/44/27/66/182442766.db2.gz UEXLRGZJEZDIID-UHFFFAOYSA-N 0 0 318.254 3.475 1 30 DGEFRN C=CCN1CCn2cc(C(=O)O[C@@H](C)C(C)(C)C)c(C)c2C1=O ZINC000028570177 182529133 /nfs/dbraw/zinc/52/91/33/182529133.db2.gz DJWWZIMSVRVAGX-ZDUSSCGKSA-N 0 0 318.417 3.030 1 30 DGEFRN CCOc1ccc2c(c1)OC/C(=C\c1ccc(O)c(O)c1)C2=O ZINC000028954845 182547385 /nfs/dbraw/zinc/54/73/85/182547385.db2.gz XYSYUMZDQQQPIF-KPKJPENVSA-N 0 0 312.321 3.155 1 30 DGEFRN C=CCn1c2ccccc2c(=O)c2cc(C#CC[C@@H](C)O)ccc21 ZINC000036388938 182822408 /nfs/dbraw/zinc/82/24/08/182822408.db2.gz BEWKOGZISKZFFD-OAHLLOKOSA-N 0 0 317.388 3.463 3 30 DGEFRN C/C(=N/NC(=S)N(CC(C)C)CC(C)C)c1ccccn1 ZINC000038823233 183010123 /nfs/dbraw/zinc/01/01/23/183010123.db2.gz ANRNNPONPHJKJJ-JXAWBTAJSA-N 0 0 306.479 3.294 1 30 DGEFRN CON=C1c2ccccc2N=C1C1C(=O)Nc2c1cccc2F ZINC000040566833 183103507 /nfs/dbraw/zinc/10/35/07/183103507.db2.gz IQZODULCCGKLOW-RCCKNPSSSA-N 0 0 309.300 3.498 1 30 DGEFRN C=C[C@H]1CC(=O)c2cc(Br)ccc2N1C(=O)OC ZINC000040833851 183140326 /nfs/dbraw/zinc/14/03/26/183140326.db2.gz VYCNQPGLNHVYIF-VIFPVBQESA-N 0 0 310.147 3.163 1 30 DGEFRN COc1ccccc1CN=Nc1nc(C)cc(C(F)(F)F)n1 ZINC000040846200 183141166 /nfs/dbraw/zinc/14/11/66/183141166.db2.gz YGZCIGDEDOQFKI-QGMBQPNBSA-N 0 0 310.279 3.258 1 30 DGEFRN N#CCOc1ccc(-c2cnc(N)nc2-c2ccccc2O)cc1 ZINC000040880494 183146192 /nfs/dbraw/zinc/14/61/92/183146192.db2.gz KXEGJFOWKZEUHJ-UHFFFAOYSA-N 0 0 318.336 3.001 1 30 DGEFRN CCOC(=O)c1ccccc1C#C/C=C\C#Cc1ccccc1N ZINC000040892185 183146315 /nfs/dbraw/zinc/14/63/15/183146315.db2.gz BUIMJFXBPGFIKL-ARJAWSKDSA-N 0 0 315.372 3.405 1 30 DGEFRN COC(=O)[C@@H]1C(=O)C=C(Nc2ccc(Cl)cc2)CC1(C)C ZINC000040877755 183145186 /nfs/dbraw/zinc/14/51/86/183145186.db2.gz ZTRDFGSAGPZNFX-AWEZNQCLSA-N 0 0 307.777 3.424 1 30 DGEFRN CCOC(=O)C(=CNc1cc(C)nn1-c1ccccc1)C(C)=O ZINC000102305721 193873049 /nfs/dbraw/zinc/87/30/49/193873049.db2.gz QYQGLXKVEJNOAY-PSPWHXBWSA-N 0 0 313.357 3.278 1 30 DGEFRN COC(=O)c1sc2cc(C#Cc3ccccc3)cnc2c1N ZINC000066080277 184387625 /nfs/dbraw/zinc/38/76/25/184387625.db2.gz WDFFZJVCSLOIAY-UHFFFAOYSA-N 0 0 308.362 3.065 1 30 DGEFRN C[C@H](C1=C(CCN(C)CC#N)Cc2ccccc21)c1cnccn1 ZINC000066099197 184389258 /nfs/dbraw/zinc/38/92/58/184389258.db2.gz OGTGPRXXTIEASF-HNNXBMFYSA-N 0 0 318.424 3.435 1 30 DGEFRN C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@@](O)(OC1)C(C)(C)[C@H]2[C@H](O)C3 ZINC000032296424 560089272 /nfs/dbraw/zinc/08/92/72/560089272.db2.gz IZKLRFJACWWWBZ-WLRKVJHYSA-N 0 0 318.457 3.255 1 30 biogenic,in-vitro DGEFRN C[C@@]12O[C@@H]1[C@@]13C[C@@H]2CC[C@@H]1[C@@]1(C)CCC[C@@](C)(CO)[C@@H]1C[C@@H]3O ZINC000100780500 571833309 /nfs/dbraw/zinc/83/33/09/571833309.db2.gz BDWKHKXSYDEDRO-XKQVJFGDSA-N 0 0 320.473 3.130 1 30 endogenous,in-man DGEFRN C/C=C1/C[N+]23CCc4c5ccccc5[nH]c4[C@@H]2C[C@H]1[C@H]3C(=O)[O-] ZINC000238786879 717163751 /nfs/dbraw/zinc/16/37/51/717163751.db2.gz LCAWRTRZHZYGST-OQBXPHFSSA-O 0 0 309.389 3.015 1 30 DGEFRN N#Cc1cc2c(-c3cccnc3)nn(-c3ccccc3)c2[nH]c1=O ZINC000096911166 185391007 /nfs/dbraw/zinc/39/10/07/185391007.db2.gz CTGUXYUSVKUSEO-UHFFFAOYSA-N 0 0 313.320 3.060 1 30 DGEFRN CC1=CC(=O)c2c(O)cc(CC(=O)c3ccc(O)cc3)cc2OC1 ZINC000096929682 185392288 /nfs/dbraw/zinc/39/22/88/185392288.db2.gz AEYJONOMXSWLGX-UHFFFAOYSA-N 0 0 324.332 3.045 1 30 DGEFRN CC/C=C\C[C@H]1C(=O)C=C[C@H]1CC(=O)Oc1ccc(O)cc1 ZINC000084668767 192452994 /nfs/dbraw/zinc/45/29/94/192452994.db2.gz DXCOZXPDCJJMBX-FEIQTHJPSA-N 0 0 300.354 3.415 1 30 DGEFRN C=CC1=CC(=O)[C@H]2[C@@H](CC[C@H]3C(C)(C)[C@@H](O)C[C@@H](O)[C@@]32C)[C@H]1C ZINC000085639210 290913814 /nfs/dbraw/zinc/91/38/14/290913814.db2.gz YQESGDRIAQDEQE-KETKXCOSSA-N 0 0 318.457 3.118 1 30 biogenic,in-vitro DGEFRN CC(C)(C)c1ccc(C#N)cc1NC(=NC#N)Nc1cccnc1 ZINC000003936098 181058010 /nfs/dbraw/zinc/05/80/10/181058010.db2.gz PLJGZMKDCGTRST-UHFFFAOYSA-N 0 0 318.384 3.421 1 30 DGEFRN O=C(NO)c1cccc(OCc2ccc(Br)cc2)c1 ZINC000005579238 181259797 /nfs/dbraw/zinc/25/97/97/181259797.db2.gz MGEKKIYVXAADOR-UHFFFAOYSA-N 0 0 322.158 3.147 1 30 DGEFRN C=CCc1cccc2cc(C(=O)Nc3ccccn3)c(=N)oc21 ZINC000005582672 181260521 /nfs/dbraw/zinc/26/05/21/181260521.db2.gz PGVOXCQFFUVTIB-UHFFFAOYSA-N 0 0 305.337 3.288 1 30 DGEFRN C=C[C@]1(C)CC[C@@]2(C)[C@H]3C[C@H](O)[C@H](O)[C@@](C)(O)[C@@]3(C)CC[C@H]2C1 ZINC000005954855 181300528 /nfs/dbraw/zinc/30/05/28/181300528.db2.gz WGQXFKYPNJSSNV-VDTJKSJASA-N 0 0 322.489 3.278 1 30 DGEFRN C[C@]12CCC(=O)C(=O)C1CC[C@@H]1[C@H]2CC[C@]2(C)NC(=O)CC[C@@H]12 ZINC000006482363 181344122 /nfs/dbraw/zinc/34/41/22/181344122.db2.gz ZHYHYICJCUNDMC-AXSVFMRZSA-N 0 0 317.429 3.273 1 30 DGEFRN C(=N/N/C(=N\c1ccccc1)c1ccccn1)\c1ccccn1 ZINC000013132618 181832337 /nfs/dbraw/zinc/83/23/37/181832337.db2.gz UADSTFVNKMVGDE-KGENOOAVSA-N 0 0 301.353 3.179 3 30 DGEFRN COc1ccc(/C=C2\CC[C@H](CNc3cc(C)on3)C2=O)cc1 ZINC000017224020 182080433 /nfs/dbraw/zinc/08/04/33/182080433.db2.gz TUTNKRNMAXCBQH-YVGNARHYSA-N 0 0 312.369 3.466 1 30 DGEFRN CC(C)C(C)(C)N=C(NC#N)Nc1cc(Cl)cc(C#N)c1 ZINC000027075502 182461350 /nfs/dbraw/zinc/46/13/50/182461350.db2.gz ZBLXHLVMHSQYMJ-UHFFFAOYSA-N 0 0 303.797 3.485 1 30 DGEFRN C/C(=N\NC(=S)NC(C)(C)CC(C)(C)C)c1ccccn1 ZINC000038811555 183009919 /nfs/dbraw/zinc/00/99/19/183009919.db2.gz SOUKYHYCSXDFEE-XDHOZWIPSA-N 0 0 306.479 3.485 1 30 DGEFRN Cc1ccc2sn(/N=C/c3ccccc3[N+](=O)[O-])c(=O)c2c1 ZINC000040414366 183063701 /nfs/dbraw/zinc/06/37/01/183063701.db2.gz HGQHAOBRWILCLC-CXUHLZMHSA-N 0 0 313.338 3.162 1 30 DGEFRN C=C[C@@H]1CC(=O)c2cc(Br)ccc2N1C(=O)OC ZINC000040833853 183140162 /nfs/dbraw/zinc/14/01/62/183140162.db2.gz VYCNQPGLNHVYIF-SECBINFHSA-N 0 0 310.147 3.163 1 30 DGEFRN CO[C@H]1C=C(C(=O)/C=C/c2ccc3ccccc3c2)C=C[C@H]1O ZINC000042878454 183316314 /nfs/dbraw/zinc/31/63/14/183316314.db2.gz FDXHGNOPFATWOC-YECZOLDGSA-N 0 0 306.361 3.294 1 30 DGEFRN C[C@@]12CC[C@H](O)[C@@H]3COC(=C31)C(=O)c1cc3cccc(O)c3cc12 ZINC000049589108 183744678 /nfs/dbraw/zinc/74/46/78/183744678.db2.gz DAYSNTVCOKAADT-RISOHXOYSA-N 0 0 322.360 3.055 1 30 DGEFRN N#Cc1cccc(-c2ccc(OCCCO)c(C(F)(F)F)c2)n1 ZINC000058599916 184124771 /nfs/dbraw/zinc/12/47/71/184124771.db2.gz BZWSHJTYHIFPCS-UHFFFAOYSA-N 0 0 322.286 3.400 1 30 DGEFRN N#Cc1cc(-c2ccc(OCCCO)c(C(F)(F)F)c2)ccn1 ZINC000058650990 184125926 /nfs/dbraw/zinc/12/59/26/184125926.db2.gz CLEAQSULKGBLEV-UHFFFAOYSA-N 0 0 322.286 3.400 1 30 DGEFRN O=C(/C=C/c1ccc([N+](=O)[O-])o1)c1cc2ccccc2oc1=O ZINC000059270584 184136176 /nfs/dbraw/zinc/13/61/76/184136176.db2.gz XMMBXFCEJFZLLL-FNORWQNLSA-N 0 0 311.249 3.190 1 30 DGEFRN C[C@@]12O[C@@H]1[C@]13C[C@H]2CC[C@H]1[C@]1(C)CCC[C@](C)(CO)[C@@H]1C[C@@H]3O ZINC000062178863 184212694 /nfs/dbraw/zinc/21/26/94/184212694.db2.gz BDWKHKXSYDEDRO-PVACTHOZSA-N 0 0 320.473 3.130 1 30 DGEFRN C[C@@]1(C=O)CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3(C[C@@]4(O)CO)CC[C@H]12 ZINC000033488062 560089086 /nfs/dbraw/zinc/08/90/86/560089086.db2.gz ACIODAKBJVREKJ-KSLKBLKXSA-N 0 0 320.473 3.322 1 30 biogenic,in-vitro DGEFRN C=CC1=CC(=O)[C@@H]2[C@@H](CC[C@@H]3C(C)(C)C(=O)C[C@@H](O)[C@@]23C)[C@H]1C ZINC000100775377 571820634 /nfs/dbraw/zinc/82/06/34/571820634.db2.gz MMRGGLJWHXYKLZ-QYCIOXNFSA-N 0 0 316.441 3.326 1 30 endogenous,in-man DGEFRN C=C1CC[C@H]2[C@@H]([C@H]3[C@H](C)C(=O)C4=C(C(=O)[C@@](C)(O)C4)[C@H]13)C2(C)C ZINC000095587919 185381676 /nfs/dbraw/zinc/38/16/76/185381676.db2.gz AKYCTHTXCPVVOB-STPYIFJPSA-N 0 0 314.425 3.080 1 30 DGEFRN C=C(COC(=O)[C@@H](C)CC)[C@H]1Cc2cc(C(C)=O)ccc2O1 ZINC000095589304 185382237 /nfs/dbraw/zinc/38/22/37/185382237.db2.gz OJROQMJYULMMBP-APPDUMDISA-N 0 0 302.370 3.338 1 30 DGEFRN C=CCn1c(OCC)nc2c(c1=O)C(C)(C)Cc1ccccc1-2 ZINC000095601407 185382308 /nfs/dbraw/zinc/38/23/08/185382308.db2.gz XAOWPSHWQDZUFJ-UHFFFAOYSA-N 0 0 310.397 3.329 1 30 DGEFRN N#Cc1c(Cl)nc(SC[C@@H]2CO2)nc1-c1ccccc1 ZINC000096910352 185390935 /nfs/dbraw/zinc/39/09/35/185390935.db2.gz JYNZPAVLSQYAEY-JTQLQIEISA-N 0 0 303.774 3.160 1 30 DGEFRN N/C(=N\O)[C@@H]1CC(c2ccc(Cl)cc2)=NN1c1ccccc1 ZINC000096911232 185391005 /nfs/dbraw/zinc/39/10/05/185391005.db2.gz DXERNNWGAFRMAU-HNNXBMFYSA-N 0 0 314.776 3.069 1 30 DGEFRN CSC(=S)N/N=C(\C)c1cccc(Br)c1 ZINC000013580134 190638013 /nfs/dbraw/zinc/63/80/13/190638013.db2.gz FMHJPAWAAJHMSV-KPKJPENVSA-N 0 0 303.250 3.411 1 30 DGEFRN CC(=O)O[C@@H]1CC[C@@]2(C)[C@@]3(CO3)[C@@H]1O[C@@H]1C=C(C)CC[C@@]12C ZINC000103200729 185438387 /nfs/dbraw/zinc/43/83/87/185438387.db2.gz YBLDZVJZZZVUQM-PDCGBLAGSA-N 0 0 306.402 3.001 1 30 DGEFRN C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@H](C)OC(=O)CC)[C@@H]3C[C@H]12 ZINC000103202726 185438430 /nfs/dbraw/zinc/43/84/30/185438430.db2.gz OWWDVXCPFVYWGX-GVDXWYFLSA-N 0 0 306.402 3.252 1 30 DGEFRN COc1cccc(-c2c(C#N)nnn2-c2cccc(Cl)c2)c1 ZINC000062263671 190695484 /nfs/dbraw/zinc/69/54/84/190695484.db2.gz GMMZILPCMBXPAN-UHFFFAOYSA-N 0 0 310.744 3.468 1 30 DGEFRN COc1ccc(Oc2ncccc2/C(=N/O)NC(C)C)cc1 ZINC000072102973 191037056 /nfs/dbraw/zinc/03/70/56/191037056.db2.gz OYBJUQRXMMGOFB-UHFFFAOYSA-N 0 0 301.346 3.016 1 30 DGEFRN N#Cc1ccc(Cn2cc(COc3ccc(Cl)cc3)nn2)cc1 ZINC000072181440 191071913 /nfs/dbraw/zinc/07/19/13/191071913.db2.gz MMUATIBJASKUNI-UHFFFAOYSA-N 0 0 324.771 3.430 1 30 DGEFRN COc1ccc(Oc2nc(C)ccc2/C(=N/O)N2C[C@H]2C)cc1 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CCCCCCCCc1ccc(C(=O)N[C@@H](C)C(N)=O)cc1 ZINC000049781212 183758472 /nfs/dbraw/zinc/75/84/72/183758472.db2.gz ZOOSPGFVIRUHQR-AWEZNQCLSA-N 0 0 304.434 3.193 1 30 DGEFRN COc1ccc([N+](=O)[O-])cc1/N=C/c1coc2ccccc2c1=O ZINC000064503450 184298801 /nfs/dbraw/zinc/29/88/01/184298801.db2.gz RWRWFLACGMHKPV-GIJQJNRQSA-N 0 0 324.292 3.460 1 30 DGEFRN C#Cc1ccc2[nH]c3cnc(C(=O)OCC(F)(F)F)cc3c2c1 ZINC000064512541 184298819 /nfs/dbraw/zinc/29/88/19/184298819.db2.gz HOXYFGSUNKVYSV-UHFFFAOYSA-N 0 0 318.254 3.417 1 30 DGEFRN N#Cc1ccc(-c2csc(-c3ccc(C(N)=O)cc3)n2)cc1 ZINC000357737457 269955645 /nfs/dbraw/zinc/95/56/45/269955645.db2.gz WNMBWBNRWDBWAM-UHFFFAOYSA-N 0 0 305.362 3.448 1 30 DGEFRN COc1cc(CCC(=O)/C=C/[C@H]2CCC=C[C@@H]2CO)ccc1O ZINC000085625219 560069443 /nfs/dbraw/zinc/06/94/43/560069443.db2.gz KOXPBTVFBXOUNF-ZGWZEZEDSA-N 0 0 316.397 3.033 1 30 biogenic,in-vitro DGEFRN C=CC1=CC(=O)[C@H]2[C@@H](CC[C@H]3C(C)(C)C(=O)[C@@H](O)C[C@@]32C)[C@H]1C ZINC000038482392 560086170 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RYNCUEIZSWWMDS-KRWDZBQOSA-N 0 0 307.378 3.333 3 30 DGEFRN C=CCn1nc(-c2ccc3ccccc3c2)c2c1ncnc2N ZINC000064503482 184298473 /nfs/dbraw/zinc/29/84/73/184298473.db2.gz STUXLJREBRDEOX-UHFFFAOYSA-N 0 0 301.353 3.415 1 30 DGEFRN COC(=O)c1ccc(/C=N/OCc2ccc(OC)c(F)c2)cc1 ZINC000020917681 521940229 /nfs/dbraw/zinc/94/02/29/521940229.db2.gz KTMLIYRCKXBMHO-VXLYETTFSA-N 0 0 317.316 3.172 1 30 DGEFRN S=C(NCCc1ccccc1)N/N=C\c1ccccc1Cl ZINC000033362885 526384781 /nfs/dbraw/zinc/38/47/81/526384781.db2.gz QUKYFVRLDWWACA-UNOMPAQXSA-N 0 0 317.845 3.381 1 30 DGEFRN C=C1C[C@]23C[C@H]1CC[C@@H]2[C@]1(C)CCC(=O)[C@](C)(CO)[C@H]1C[C@@H]3O ZINC000095910646 560058564 /nfs/dbraw/zinc/05/85/64/560058564.db2.gz RTSXHDJXXBECPR-KGUMHCDKSA-N 0 0 318.457 3.098 1 30 biogenic,in-vitro DGEFRN C=C[C@@H](C#CC#C[C@H](O)/C=C/CCCCCCC)OC(C)=O ZINC000085831659 571788894 /nfs/dbraw/zinc/78/88/94/571788894.db2.gz UZDRBZORBWOTCF-YYYKYCEESA-N 0 0 302.414 3.389 1 30 endogenous,in-man DGEFRN 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CCCCN[C@H]1[C@@H](CC)[C@@H](CCC)C(C#N)(C#N)C1(C#N)C#N ZINC000019940070 182167980 /nfs/dbraw/zinc/16/79/80/182167980.db2.gz GVWUVVGKPXKBNC-XHSDSOJGSA-N 0 0 311.433 3.268 1 30 DGEFRN Oc1ccccc1/C=N/NC(=S)Nc1ccc(Cl)cc1 ZINC000040848398 183140917 /nfs/dbraw/zinc/14/09/17/183140917.db2.gz GTFQONMDQJETEH-CXUHLZMHSA-N 0 0 305.790 3.366 1 30 DGEFRN C=C(C)[C@@H]1C[C@@H](OC(=O)C(C)C)[C@@]2(C1)C(C)=CC(=O)[C@H](O)[C@H]2C ZINC000040867099 183144690 /nfs/dbraw/zinc/14/46/90/183144690.db2.gz HNJISOISTGHIEE-PFFDZEIZSA-N 0 0 320.429 3.053 1 30 DGEFRN COc1ccc(NC(=O)[C@H](CS)Cc2ccccc2)cc1 ZINC000040877166 183145269 /nfs/dbraw/zinc/14/52/69/183145269.db2.gz IYAMXZCABOXLJS-AWEZNQCLSA-N 0 0 301.411 3.422 1 30 DGEFRN O=C(CCCCCCC(=O)Nc1nc2ccccc2s1)NO ZINC000043172820 183342638 /nfs/dbraw/zinc/34/26/38/183342638.db2.gz DXZMVFSBYWQKFE-UHFFFAOYSA-N 0 0 321.402 3.081 1 30 DGEFRN COc1cc2c(c(OC)c1)C(=O)/C(=C/c1cccc(F)c1)O2 ZINC000053244173 183894256 /nfs/dbraw/zinc/89/42/56/183894256.db2.gz SOJBERVXHWOUMF-CHHVJCJISA-N 0 0 300.285 3.459 1 30 DGEFRN C=C[C@H](c1ccc(O)cc1)c1cc(O)c(OC)c(OC)c1OC ZINC000059729622 184140166 /nfs/dbraw/zinc/14/01/66/184140166.db2.gz YMGWJOIJYYZHCV-CYBMUJFWSA-N 0 0 316.353 3.442 1 30 DGEFRN C#Cc1cccc(Nc2nc(NCCOC)nc3ccsc32)c1 ZINC000061907924 184194596 /nfs/dbraw/zinc/19/45/96/184194596.db2.gz AHCXSQWJBDZNAH-UHFFFAOYSA-N 0 0 324.409 3.475 3 30 DGEFRN C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@@H]2[C@]1(C)CCCC(C)(C)[C@H]1C[C@H]3O ZINC000095910645 560058517 /nfs/dbraw/zinc/05/85/17/560058517.db2.gz VDKAWCFXCLMFBY-GZEMPWHCSA-N 0 0 318.457 3.096 1 30 biogenic,in-vitro DGEFRN Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCC[C@@]2(C)C=O ZINC000014719970 560224903 /nfs/dbraw/zinc/22/49/03/560224903.db2.gz DOTMPUPUFKPNGM-IBGZPJMESA-N 0 0 308.333 3.427 1 30 biogenic,in-vitro DGEFRN C[C@]12O[C@H]1[C@@]13C[C@@H]2CC[C@@H]1[C@@]1(C)CCC[C@@](C)(CO)[C@@H]1C[C@@H]3O ZINC000100780507 571833351 /nfs/dbraw/zinc/83/33/51/571833351.db2.gz BDWKHKXSYDEDRO-UFDAASHVSA-N 0 0 320.473 3.130 1 30 endogenous,in-man DGEFRN COc1ccc(-c2cnc(CCCCCCC(=O)NO)o2)cc1 ZINC000013554049 581100268 /nfs/dbraw/zinc/10/02/68/581100268.db2.gz AUANVRBPOLZCCX-UHFFFAOYSA-N 0 0 318.373 3.349 1 30 DGEFRN C/C=C1/C[N+]23CCc4c5ccccc5[nH]c4[C@@H]2C[C@@H]1[C@@H]3C(=O)[O-] ZINC000238786168 717163487 /nfs/dbraw/zinc/16/34/87/717163487.db2.gz LCAWRTRZHZYGST-QJJUIYIQSA-O 0 0 309.389 3.015 1 30 DGEFRN COc1ccc(/C=N/N(C)c2ncnc3ccccc32)cc1OC ZINC000095556649 185379665 /nfs/dbraw/zinc/37/96/65/185379665.db2.gz YBKCKWPRIOEKAO-SRZZPIQSSA-N 0 0 322.368 3.117 1 30 DGEFRN C/C(COc1ccccc1)=N\N=C1\S[C@H](C(C)C)C(=O)N1C ZINC000095575836 185380390 /nfs/dbraw/zinc/38/03/90/185380390.db2.gz UVMDTZKLBQSJGV-MASLNYKXSA-N 0 0 319.430 3.027 1 30 DGEFRN C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1CC3 ZINC000095590758 185381976 /nfs/dbraw/zinc/38/19/76/185381976.db2.gz CAUAJOWLCDFTEZ-UQNKADJXSA-N 0 0 318.457 3.096 1 30 DGEFRN O=C1C=CC2(C=C1)OC[C@H](c1ccc(-c3cccnc3)cc1)O2 ZINC000096916733 185391478 /nfs/dbraw/zinc/39/14/78/185391478.db2.gz DRKVUTZDGQHBNN-GOSISDBHSA-N 0 0 305.333 3.228 1 30 DGEFRN N#Cc1ccc(Oc2ccc(Nc3cncc(N)n3)cc2)cc1 ZINC000084617005 192446551 /nfs/dbraw/zinc/44/65/51/192446551.db2.gz MVOLRTPLCOLFNB-UHFFFAOYSA-N 0 0 303.325 3.466 1 30 DGEFRN CC(=O)C1=C(C)N(Cc2ccco2)C(=O)N[C@H]1c1ccccc1 ZINC000072105021 191037155 /nfs/dbraw/zinc/03/71/55/191037155.db2.gz VAWYZTKXDACAPE-KRWDZBQOSA-N 0 0 310.353 3.409 1 30 DGEFRN CC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@@H]1c1ccco1 ZINC000072135924 191045794 /nfs/dbraw/zinc/04/57/94/191045794.db2.gz PHQAGUQZBMAXGN-QGZVFWFLSA-N 0 0 310.353 3.409 1 30 DGEFRN Cc1nccn1/C(=N\O)c1ccc(C)nc1OCc1ccccc1 ZINC000072184302 191072318 /nfs/dbraw/zinc/07/23/18/191072318.db2.gz CQGAGHRAJYOEKK-FXBPSFAMSA-N 0 0 322.368 3.158 1 30 DGEFRN C=C(C1CCCCC1)[C@H]1CC[C@@](C)(O)[C@H]2C[C@@H](O)[C@](C)(O)[C@H]2C1 ZINC000085549822 290912996 /nfs/dbraw/zinc/91/29/96/290912996.db2.gz LYHIIFRNRNRIRQ-IPJCAIGPSA-N 0 0 322.489 3.422 1 30 biogenic,in-vitro DGEFRN 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/nfs/dbraw/zinc/88/16/51/181881651.db2.gz XCJFPPWIIUINAO-IXIHZBCMSA-N 0 0 318.457 3.336 1 30 DGEFRN CC(C=NN1C(=S)N=NC1c1ccncc1)=Cc1ccco1 ZINC000015986328 182027784 /nfs/dbraw/zinc/02/77/84/182027784.db2.gz XYJSWBOEIHUVAF-TYXRXQKESA-N 0 0 311.370 3.159 1 30 DGEFRN O=C(Oc1ccccc1)C1c2nc3ccccc3n2CCC1=O ZINC000100025029 193793068 /nfs/dbraw/zinc/79/30/68/193793068.db2.gz CUYBYMWUKFBNHW-FBMGVBCBSA-N 0 0 306.321 3.315 1 30 DGEFRN CCCC=C=CC(=O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C ZINC000040976502 183153432 /nfs/dbraw/zinc/15/34/32/183153432.db2.gz XSYVOGCRQRVUBJ-ZDUSSCGKSA-N 0 0 309.406 3.121 1 30 DGEFRN N#Cc1ccccc1NC1=C(Cl)C(=O)c2ccccc2C1=O ZINC000043011036 183327948 /nfs/dbraw/zinc/32/79/48/183327948.db2.gz VBCVHAIMZJPRTF-UHFFFAOYSA-N 0 0 308.724 3.500 1 30 DGEFRN COc1cccc2c(NN=Cc3ccc4c(c3)OCO4)ccnc12 ZINC000043072125 183334090 /nfs/dbraw/zinc/33/40/90/183334090.db2.gz IFWLGVFVSATFHM-KEBDBYFISA-N 0 0 321.336 3.418 1 30 DGEFRN COc1ccc(C=NNc2cc(C)nc3ccccc32)c(OC)c1 ZINC000064574083 184300584 /nfs/dbraw/zinc/30/05/84/184300584.db2.gz FFMIGLVYEPTIHV-NDENLUEZSA-N 0 0 321.380 3.428 1 30 DGEFRN N/C(=N\O)[C@H]1CC(c2ccc(Cl)cc2)=NN1c1ccccc1 ZINC000096911233 185391096 /nfs/dbraw/zinc/39/10/96/185391096.db2.gz DXERNNWGAFRMAU-OAHLLOKOSA-N 0 0 314.776 3.069 1 30 DGEFRN CC(C)[C@H](C)NC(=O)c1ccc(C#Cc2cccc(F)c2)cn1 ZINC000096933551 185392852 /nfs/dbraw/zinc/39/28/52/185392852.db2.gz XHPUXKHTRUAENZ-AWEZNQCLSA-N 0 0 310.372 3.395 1 30 DGEFRN CCCCCCC[C@@H](O)C1=C/C(=C/Br)OC1=O ZINC000103299621 185445551 /nfs/dbraw/zinc/44/55/51/185445551.db2.gz BAZFOMNXZNYQFH-ZWLSGLHFSA-N 0 0 303.196 3.427 1 30 DGEFRN Cc1ccc(/C(N)=N/O)c(Oc2cccc3ccc(C)nc32)n1 ZINC000072103086 191036612 /nfs/dbraw/zinc/03/66/12/191036612.db2.gz VOIRTGLNKXQEOR-UHFFFAOYSA-N 0 0 308.341 3.133 1 30 DGEFRN CC(C)(C)NC(=S)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O ZINC000003783466 181045801 /nfs/dbraw/zinc/04/58/01/181045801.db2.gz JLFGSDRDAPXAIO-KBPBESRZSA-N 0 0 318.442 3.301 1 30 DGEFRN C=CCNc1ccc(-c2cnnc3cc(OC)c(OC)cc32)cn1 ZINC000073310898 191303877 /nfs/dbraw/zinc/30/38/77/191303877.db2.gz CTKZFHHDKNYWBY-UHFFFAOYSA-N 0 0 322.368 3.307 1 30 DGEFRN C/C(=N\NC(=S)NC1CCCCC1)c1c(F)cccc1F ZINC000005119865 181206019 /nfs/dbraw/zinc/20/60/19/181206019.db2.gz HRBNRYAYRGUGDR-VXLYETTFSA-N 0 0 311.401 3.486 3 30 DGEFRN C#CC(C)(C)Oc1cc(OC)c2c(c1)n(C)c1ccccc1c2=O ZINC000005498800 181249919 /nfs/dbraw/zinc/24/99/19/181249919.db2.gz YROHGMCYIGGUGE-UHFFFAOYSA-N 0 0 321.376 3.491 1 30 DGEFRN C#C[C@]1(O)CC[C@@H]2[C@@H]3CCc4cc(O)c(O)cc4[C@H]3CC[C@]21C ZINC000261494603 203073630 /nfs/dbraw/zinc/07/36/30/203073630.db2.gz KQJCDKMHNQVWDV-LEBLXQRQSA-N 0 0 312.409 3.318 1 30 world DGEFRN CNC(=S)[C@]1(c2ccc(Cl)cc2)CCCC[S@@]1=O ZINC000013650990 181873770 /nfs/dbraw/zinc/87/37/70/181873770.db2.gz PGPNJWWTPQSPNI-FZKQIMNGSA-N 0 0 301.864 3.426 1 30 DGEFRN S=C1N=NC(c2ccncc2)N1N=CC=Cc1ccccc1 ZINC000015979291 182027380 /nfs/dbraw/zinc/02/73/80/182027380.db2.gz XPCVKPLZXWOVOT-QLLFMCFOSA-N 0 0 307.382 3.176 1 30 DGEFRN C=C(C)COC(=O)c1c(C)nc2c(cnn2CCCCC)c1N ZINC000026574888 182446835 /nfs/dbraw/zinc/44/68/35/182446835.db2.gz ILQRUCHJIITKIR-UHFFFAOYSA-N 0 0 316.405 3.245 1 30 DGEFRN CC(C)=CCC/C(C)=C/[C@H]1OC(=O)C[C@]12CC(=O)C=CC2=O ZINC000028567827 182528849 /nfs/dbraw/zinc/52/88/49/182528849.db2.gz NCOZLBGVSVAXKL-MKPVWWQNSA-N 0 0 302.370 3.079 1 30 DGEFRN Cc1cc2c(nc(N=NCc3ccc([N+](=O)[O-])cc3)nc2C)o1 ZINC000033389025 182708216 /nfs/dbraw/zinc/70/82/16/182708216.db2.gz SLRRUDVQDNZVBP-PXNMLYILSA-N 0 0 311.301 3.194 1 30 DGEFRN CC1(C)OC2=C(C=C1Br)C(=O)C(=O)c1ccccc12 ZINC000040575887 183104199 /nfs/dbraw/zinc/10/41/99/183104199.db2.gz JUGTWDXBZIBGIG-UHFFFAOYSA-N 0 0 319.154 3.251 1 30 DGEFRN CCCCC[C@@H]1C(=O)C(Br)=C[C@H]1CC(=O)OC ZINC000040834350 183139951 /nfs/dbraw/zinc/13/99/51/183139951.db2.gz KESWAXKNXFROJV-UWVGGRQHSA-N 0 0 303.196 3.224 1 30 DGEFRN CCCCCCCNC(=O)[C@H]1CS[C@@H](c2ccccc2)N1 ZINC000042924159 183319372 /nfs/dbraw/zinc/31/93/72/183319372.db2.gz FBAATAIPUGYEOF-WBVHZDCISA-N 0 0 306.475 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