smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC[C@@]1(C(=O)[O-])CCN(Cc2cc(F)ccc2C#N)C1 ZINC000069401837 520947030 /nfs/dbraw/zinc/94/70/30/520947030.db2.gz RZPINMNJTKQSBP-MRXNPFEDSA-N -1 1 290.338 2.774 10 30 CFEEMM N#Cc1ccc(F)c(CN2CCC(CCC(=O)[O-])CC2)c1 ZINC000050926087 526638206 /nfs/dbraw/zinc/63/82/06/526638206.db2.gz RHLALCLEVUUXFY-UHFFFAOYSA-N -1 1 290.338 2.774 10 30 CFEEMM Cc1cccc2c1ccc1c2C(=O)C([O-])=C([C@@H](C)CO)C1=O ZINC000100091446 560053496 /nfs/dbraw/zinc/05/34/96/560053496.db2.gz GRGPQNRHXNRJFL-JTQLQIEISA-N -1 1 296.322 2.811 10 30 biogenic,in-vitro CFEEMM CCO[C@@H](/C(N)=N/[O-])c1ccc(Cl)c(Cl)c1 ZINC000005650861 346212838 /nfs/dbraw/zinc/21/28/38/346212838.db2.gz SZZUPDHXNKTILB-SECBINFHSA-N -1 1 263.124 2.817 10 30 CFEEMM C=CCN(CC=C)C/C(=N\[O-])c1ccc(F)s1 ZINC000150167430 347955802 /nfs/dbraw/zinc/95/58/02/347955802.db2.gz FOBFYLZEWDVGIC-GXDHUFHOSA-N -1 1 254.330 2.740 10 30 CFEEMM CC(=N[O-])c1csc(NC(=O)NCc2ccccc2)n1 ZINC000309794376 348407367 /nfs/dbraw/zinc/40/73/67/348407367.db2.gz IGPYFKCBRBUQNT-UHFFFAOYSA-N -1 1 290.348 2.663 10 30 CFEEMM N#Cc1ccc(O)c(SC(F)(F)F)c1CC(=O)[O-] ZINC000575392268 382767189 /nfs/dbraw/zinc/76/71/89/382767189.db2.gz QFCHZJIDHDTDOX-UHFFFAOYSA-N -1 1 277.223 2.503 10 30 CFEEMM COC(=O)Cc1cc([O-])cc(C#N)c1SC(F)(F)F ZINC000575391970 382767304 /nfs/dbraw/zinc/76/73/04/382767304.db2.gz IUJCMLKJSCUICR-UHFFFAOYSA-N -1 1 291.250 2.591 10 30 CFEEMM C[C@@H](NC(=O)c1ccc(C#N)c([O-])c1)c1cccs1 ZINC000188211728 393562763 /nfs/dbraw/zinc/56/27/63/393562763.db2.gz NVUIMVMHXAEXDX-SECBINFHSA-N -1 1 272.329 2.816 10 30 CFEEMM N#Cc1cc(SC(F)(F)F)c(O)cc1C(=O)[O-] ZINC000575391975 382767328 /nfs/dbraw/zinc/76/73/28/382767328.db2.gz JCUVDZVDTMUNCO-UHFFFAOYSA-N -1 1 263.196 2.574 10 30 CFEEMM N#Cc1c([O-])c(OC(F)(F)F)ccc1Br ZINC000575692193 382789510 /nfs/dbraw/zinc/78/95/10/382789510.db2.gz VJGWGWSSMIGGEM-UHFFFAOYSA-N -1 1 282.015 2.925 10 30 CFEEMM S=c1[n-]nc(NN=Cc2ccc(Br)cc2)[nH]1 ZINC000006331911 170192766 /nfs/dbraw/zinc/19/27/66/170192766.db2.gz VWAZDRTULWNHSC-VZUCSPMQSA-N -1 1 298.169 2.676 10 30 CFEEMM O=C1C(=O)C([N+](=O)[O-])=C([O-])c2ccc(-c3ccccc3)cc21 ZINC000039215342 174166301 /nfs/dbraw/zinc/16/63/01/174166301.db2.gz VWUHSESQKDUXQD-UHFFFAOYSA-N -1 1 295.250 2.779 10 30 CFEEMM [O-]/N=C1/CCCOc2ccc(Br)cc21 ZINC000104685747 295390254 /nfs/dbraw/zinc/39/02/54/295390254.db2.gz VBZGBCSHRUMCAQ-XFXZXTDPSA-N -1 1 256.099 2.800 10 30 CFEEMM N#Cc1ccc(F)cc1CN1CCCC[C@H]1CC(=O)[O-] ZINC000069401558 526640602 /nfs/dbraw/zinc/64/06/02/526640602.db2.gz QKAPGYLXBVUOAT-AWEZNQCLSA-N -1 1 276.311 2.527 10 30 CFEEMM Cc1ccc(C(CNC(=O)OC(C)(C)C)=N[O-])cc1 ZINC000394638167 348549753 /nfs/dbraw/zinc/54/97/53/348549753.db2.gz UAQXCAOHTVNFIN-UHFFFAOYSA-N -1 1 264.325 2.698 10 30 CFEEMM CC1=C(C=CC(=O)C=C(O)C(=O)[O-])C(C)(C)CCC1 ZINC000028218597 372358789 /nfs/dbraw/zinc/35/87/89/372358789.db2.gz AXQPRGAJSFUBRE-VOTSOKGWSA-N -1 1 264.321 2.682 10 30 CFEEMM N#CC=C([O-])c1ccccc1S(=O)(=O)c1ccccc1 ZINC000575602635 382774862 /nfs/dbraw/zinc/77/48/62/382774862.db2.gz RIMNXZGQFWVILV-UHFFFAOYSA-N -1 1 285.324 2.616 10 30 CFEEMM N#Cc1cc(Br)cc([O-])c1OC(F)(F)F ZINC000575689911 382788543 /nfs/dbraw/zinc/78/85/43/382788543.db2.gz LVRJXJWFJIEOFY-UHFFFAOYSA-N -1 1 282.015 2.925 10 30 CFEEMM O=C(/C=C/c1ccc(O)cc1O)c1ccc([O-])cc1 ZINC000005037499 170059214 /nfs/dbraw/zinc/05/92/14/170059214.db2.gz VDYSHUXENHRSOO-XBXARRHUSA-N -1 1 256.257 2.700 10 30 endogenous,in-man CFEEMM CCOc1ccc(C=Nn2c(C)n[n-]c2=S)cc1OC ZINC000035418132 172190167 /nfs/dbraw/zinc/19/01/67/172190167.db2.gz PAYOZUGBJXSLPI-ZSOIEALJSA-N -1 1 292.364 2.539 10 30 CFEEMM N#C[C@@H](NCC(F)(F)F)c1ccc([O-])c(Cl)c1 ZINC000043489263 175057005 /nfs/dbraw/zinc/05/70/05/175057005.db2.gz YHSBPICCIFBAAM-MRVPVSSYSA-N -1 1 264.634 2.762 10 30 CFEEMM N#Cc1ccc(CN2CCc3sccc3[C@@H]2C(=O)[O-])cc1 ZINC000044592369 175213738 /nfs/dbraw/zinc/21/37/38/175213738.db2.gz OUQLEUVXTFHYCA-OAHLLOKOSA-N -1 1 298.367 2.804 10 30 CFEEMM O=C1CN=C(c2cccc(C#Cc3ccccc3)c2)[N-]C1=O ZINC000118889170 347799467 /nfs/dbraw/zinc/79/94/67/347799467.db2.gz PWRXYUJJILWYNW-UHFFFAOYSA-N -1 1 288.306 2.542 10 30 CFEEMM Cc1ccc([O-])c(C(=O)Nc2ccc(C#N)cc2)c1 ZINC000019804322 372190133 /nfs/dbraw/zinc/19/01/33/372190133.db2.gz IXZWFJIWCOADOI-UHFFFAOYSA-N -1 1 252.273 2.825 10 30 CFEEMM COC(=O)Cc1cc([O-])cc(SC(F)(F)F)c1C#N ZINC000575392286 382767224 /nfs/dbraw/zinc/76/72/24/382767224.db2.gz QWBHBRBEPGCQBU-UHFFFAOYSA-N -1 1 291.250 2.591 10 30 CFEEMM N#CCc1c([O-])c(Br)ccc1OC(F)F ZINC000575682122 382786118 /nfs/dbraw/zinc/78/61/18/382786118.db2.gz KMHKCGUEJTUMIQ-UHFFFAOYSA-N -1 1 278.052 2.822 10 30 CFEEMM CC(=O)C1=C([O-])SC(=Cc2ccc(F)cc2)C1=O ZINC000003641528 169905439 /nfs/dbraw/zinc/90/54/39/169905439.db2.gz NFWICFYAIBREJS-POHAHGRESA-N -1 1 264.277 2.841 10 30 CFEEMM CCCOc1cc(C=Nn2cn[n-]c2=S)ccc1OC ZINC000034881011 171890807 /nfs/dbraw/zinc/89/08/07/171890807.db2.gz LOSYZGWSYQPYJV-NVNXTCNLSA-N -1 1 292.364 2.620 10 30 CFEEMM CC(C)(C#N)NC(=O)c1ccc2ccccc2c1[O-] ZINC000040221419 174206919 /nfs/dbraw/zinc/20/69/19/174206919.db2.gz IYJZGPZGAWLVIJ-UHFFFAOYSA-N -1 1 254.289 2.577 10 30 CFEEMM CC[C@]1(C(=O)[O-])CCCN(Cc2cc(F)ccc2C#N)C1 ZINC000069401815 523548681 /nfs/dbraw/zinc/54/86/81/523548681.db2.gz RXAKHJITQPMITB-INIZCTEOSA-N -1 1 290.338 2.774 10 30 CFEEMM N#Cc1ccccc1[N-]c1ncnc(Cl)c1[N+](=O)[O-] ZINC000050454764 526744612 /nfs/dbraw/zinc/74/46/12/526744612.db2.gz FTRSWUTUIRGKQF-UHFFFAOYSA-N -1 1 275.655 2.653 10 30 CFEEMM N#Cc1ccc(C(=O)N[C@@H]2CCOc3ccccc32)cc1[O-] ZINC000188225409 283129693 /nfs/dbraw/zinc/12/96/93/283129693.db2.gz ARZIPHNUTDWSEK-CQSZACIVSA-N -1 1 294.310 2.517 10 30 CFEEMM O=C1c2c(cc([O-])cc2O)O/C1=C\c1ccccc1 ZINC000013679058 372039756 /nfs/dbraw/zinc/03/97/56/372039756.db2.gz IVVNIXHMQKNNTE-MLPAPPSSSA-N -1 1 254.241 2.714 10 30 CFEEMM C=CCn1c(COc2cccc(OC)c2)n[n-]c1=S ZINC000064872337 373837906 /nfs/dbraw/zinc/83/79/06/373837906.db2.gz KVBSKRWBMBQDGW-UHFFFAOYSA-N -1 1 277.349 2.714 10 30 CFEEMM COC(=O)c1cc([O-])c(C#N)c(SC(F)(F)F)c1 ZINC000575392372 382767192 /nfs/dbraw/zinc/76/71/92/382767192.db2.gz WNGHKMUJKLLHMZ-UHFFFAOYSA-N -1 1 277.223 2.662 10 30 CFEEMM N#Cc1cc(OC(F)(F)F)c([O-])cc1OC(F)F ZINC000575661297 382781191 /nfs/dbraw/zinc/78/11/91/382781191.db2.gz DPTXQHYSJUWEBH-UHFFFAOYSA-N -1 1 269.125 2.764 10 30 CFEEMM N#Cc1cc(C(F)(F)F)c(OC(F)F)cc1[O-] ZINC000575661798 382781649 /nfs/dbraw/zinc/78/16/49/382781649.db2.gz MELUUXZSMTUGTE-UHFFFAOYSA-N -1 1 253.126 2.884 10 30 CFEEMM Oc1ccc2ccccc2c1C=NNc1n[n-]c(=S)[nH]1 ZINC000020806602 171273286 /nfs/dbraw/zinc/27/32/86/171273286.db2.gz XLBJRUNHZQMUPE-VGOFMYFVSA-N -1 1 285.332 2.772 10 30 CFEEMM Cc1n[n-]c(=S)n1N=Cc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000035506757 172238870 /nfs/dbraw/zinc/23/88/70/172238870.db2.gz JGIUIBBBVLROOR-XGICHPGQSA-N -1 1 297.727 2.693 10 30 CFEEMM N#C[C@H]1CCC[C@H]1NCc1cccc([O-])c1Cl ZINC000335919489 335098795 /nfs/dbraw/zinc/09/87/95/335098795.db2.gz ODCCRPCKZXBJFB-MWLCHTKSSA-N -1 1 250.729 2.827 10 30 CFEEMM C=CCN(CC=C)C/C(=N/[O-])c1ccc(F)s1 ZINC000150167656 347955741 /nfs/dbraw/zinc/95/57/41/347955741.db2.gz FOBFYLZEWDVGIC-UVTDQMKNSA-N -1 1 254.330 2.740 10 30 CFEEMM COC(=O)Cc1ccc(C#N)c(SC(F)(F)F)c1[O-] ZINC000575392411 382767182 /nfs/dbraw/zinc/76/71/82/382767182.db2.gz ZHXABQABBQLPOW-UHFFFAOYSA-N -1 1 291.250 2.591 10 30 CFEEMM N#Cc1cc(OC(F)F)c([O-])cc1OC(F)(F)F ZINC000575661321 382780992 /nfs/dbraw/zinc/78/09/92/382780992.db2.gz FCKBGOKGCJTVBB-UHFFFAOYSA-N -1 1 269.125 2.764 10 30 CFEEMM N#CCc1cc(Br)c([O-])cc1OC(F)F ZINC000575682526 382786202 /nfs/dbraw/zinc/78/62/02/382786202.db2.gz VZEFEDBXSXARSA-UHFFFAOYSA-N -1 1 278.052 2.822 10 30 CFEEMM [O-]N=C1COc2cc(OCc3ccccc3)ccc21 ZINC000252449676 383408347 /nfs/dbraw/zinc/40/83/47/383408347.db2.gz WZUNJPLWAMCCSP-UHFFFAOYSA-N -1 1 255.273 2.836 10 30 CFEEMM [O-]/N=C1\CCCOc2ccc(Br)cc21 ZINC000036379652 295390799 /nfs/dbraw/zinc/39/07/99/295390799.db2.gz VBZGBCSHRUMCAQ-FMIVXFBMSA-N -1 1 256.099 2.800 10 30 CFEEMM N#C[C@H]1CCC[C@H]1NC(=O)c1ccc2ccccc2c1[O-] ZINC000061888695 333474767 /nfs/dbraw/zinc/47/47/67/333474767.db2.gz MZZJFVJZAAUPLK-IUODEOHRSA-N -1 1 280.327 2.967 10 30 CFEEMM O=C1c2ccc([O-])cc2O/C1=C\c1ccccc1O ZINC000000935988 371654268 /nfs/dbraw/zinc/65/42/68/371654268.db2.gz WEEYRFRNWMFAKW-AUWJEWJLSA-N -1 1 254.241 2.714 10 30 CFEEMM N#Cc1cc(Br)cc(OC(F)F)c1[O-] ZINC000575682023 382786276 /nfs/dbraw/zinc/78/62/76/382786276.db2.gz JZXPDYVRSAQLBW-UHFFFAOYSA-N -1 1 264.025 2.628 10 30 CFEEMM O=C(c1ccc2ccccc2c1[O-])N1CCC(=NO)CC1 ZINC000019487832 170813114 /nfs/dbraw/zinc/81/31/14/170813114.db2.gz OWVDOIHZXCZUDZ-UHFFFAOYSA-N -1 1 284.315 2.612 10 30 CFEEMM Cc1n[n-]c(=S)n1N=Cc1cccc(Br)c1 ZINC000035418107 172190247 /nfs/dbraw/zinc/19/02/47/172190247.db2.gz NGORZUUPEADFCY-SDQBBNPISA-N -1 1 297.181 2.894 10 30 CFEEMM CCOC(=O)C(C#N)=N[N-]c1ccc(Cl)cc1Cl ZINC000035575927 172272523 /nfs/dbraw/zinc/27/25/23/172272523.db2.gz GZPBQQFFWFLGGG-YBEGLDIGSA-N -1 1 286.118 2.848 10 30 CFEEMM C[C@H](CC1CC1)NC(=O)c1csc(=NC2CC2)[n-]1 ZINC000330233728 228075108 /nfs/dbraw/zinc/07/51/08/228075108.db2.gz SFDVGQMTKSKSIS-MRVPVSSYSA-N -1 1 265.382 2.633 10 30 CFEEMM CCCCCCCCCS(=O)(=O)[N-]c1ccccn1 ZINC000003156381 520030094 /nfs/dbraw/zinc/03/00/94/520030094.db2.gz MSOJHASDABZBKU-UHFFFAOYSA-N -1 1 284.425 2.996 10 30 CFEEMM Cc1nn(C)c(C)c1/C=C\C(=O)c1ccc([O-])cc1 ZINC000033523441 372496520 /nfs/dbraw/zinc/49/65/20/372496520.db2.gz RMXLVBGAJLITFE-HJWRWDBZSA-N -1 1 256.305 2.639 10 30 CFEEMM N#Cc1c([O-])ccc(OC(F)(F)F)c1Br ZINC000575691167 382789104 /nfs/dbraw/zinc/78/91/04/382789104.db2.gz JHYAMTPGYBYSGH-UHFFFAOYSA-N -1 1 282.015 2.925 10 30 CFEEMM N#CCc1c([O-])cc(Br)cc1Br ZINC000575696132 382789811 /nfs/dbraw/zinc/78/98/11/382789811.db2.gz ZDQQUEKCVZNBBH-UHFFFAOYSA-N -1 1 290.942 2.983 10 30 CFEEMM O=[N+]([O-])c1ccc(C=N[N-]c2nc3ccccc3o2)o1 ZINC000006244174 170185246 /nfs/dbraw/zinc/18/52/46/170185246.db2.gz VRGGKKOAYKKSEE-NTUHNPAUSA-N -1 1 272.220 2.775 10 30 CFEEMM N#C[C@H](NCC(F)(F)F)c1ccc([O-])c(Cl)c1 ZINC000043489264 175056624 /nfs/dbraw/zinc/05/66/24/175056624.db2.gz YHSBPICCIFBAAM-QMMMGPOBSA-N -1 1 264.634 2.762 10 30 CFEEMM N/C(=N/[O-])c1ccccc1Oc1cc(F)ccc1F ZINC000071167826 176049461 /nfs/dbraw/zinc/04/94/61/176049461.db2.gz RCKZWIXKUJPNOT-UHFFFAOYSA-N -1 1 264.231 2.852 10 30 CFEEMM COC(=O)Cc1c([O-])ccc(SC(F)(F)F)c1C#N ZINC000575392209 382767090 /nfs/dbraw/zinc/76/70/90/382767090.db2.gz ONANOFLHICAFQX-UHFFFAOYSA-N -1 1 291.250 2.591 10 30 CFEEMM N#Cc1cc(OC(F)F)c(C(F)(F)F)cc1[O-] ZINC000575662356 382782049 /nfs/dbraw/zinc/78/20/49/382782049.db2.gz XNGXPKIVTOQCJG-UHFFFAOYSA-N -1 1 253.126 2.884 10 30 CFEEMM N#Cc1cc(OC(F)F)c([O-])cc1Br ZINC000575682154 382786437 /nfs/dbraw/zinc/78/64/37/382786437.db2.gz MJZVIIVGXQXROO-UHFFFAOYSA-N -1 1 264.025 2.628 10 30 CFEEMM N#Cc1cc(Br)c(OC(F)F)cc1[O-] ZINC000575682632 382786668 /nfs/dbraw/zinc/78/66/68/382786668.db2.gz ZFSSKTMATRLPHT-UHFFFAOYSA-N -1 1 264.025 2.628 10 30 CFEEMM S=c1[n-]nc(NN=Cc2cccc(Cl)c2)[nH]1 ZINC000006330977 170192378 /nfs/dbraw/zinc/19/23/78/170192378.db2.gz LUVGWFAHWZGTFP-VZUCSPMQSA-N -1 1 253.718 2.567 10 30 CFEEMM CCCOc1ccc(C=Nn2cn[n-]c2=S)cc1 ZINC000035455737 172206910 /nfs/dbraw/zinc/20/69/10/172206910.db2.gz DSUCGYANUARUIA-ZSOIEALJSA-N -1 1 262.338 2.612 10 30 CFEEMM CC(C)(C)Oc1ccc(C(F)(F)F)cc1/C(N)=N/[O-] ZINC000037334710 173135864 /nfs/dbraw/zinc/13/58/64/173135864.db2.gz FDDXJOATAFZZSP-UHFFFAOYSA-N -1 1 276.258 2.977 10 30 CFEEMM COc1ccc([O-])c(C(=O)Nc2cccc(F)c2C#N)c1 ZINC000043327812 175009098 /nfs/dbraw/zinc/00/90/98/175009098.db2.gz UVXMIMHREUYTMS-UHFFFAOYSA-N -1 1 286.262 2.664 10 30 CFEEMM N/C(=N/[O-])c1cc([N+](=O)[O-])ccc1Sc1cccs1 ZINC000050440311 526802325 /nfs/dbraw/zinc/80/23/25/526802325.db2.gz LRJAVQHFEBUBKE-UHFFFAOYSA-N -1 1 295.345 2.902 10 30 CFEEMM N#C[C@@H]1CCC[C@H]1NC(=O)c1ccc2ccccc2c1[O-] ZINC000061888697 373734779 /nfs/dbraw/zinc/73/47/79/373734779.db2.gz MZZJFVJZAAUPLK-SWLSCSKDSA-N -1 1 280.327 2.967 10 30 CFEEMM N#Cc1c([O-])cc(OC(F)F)cc1C(F)(F)F ZINC000575662422 382781810 /nfs/dbraw/zinc/78/18/10/382781810.db2.gz ZYBZEKARJCOHQA-UHFFFAOYSA-N -1 1 253.126 2.884 10 30 CFEEMM N#Cc1cccc(CN2CCc3sccc3[C@@H]2C(=O)[O-])c1 ZINC000044592261 175213400 /nfs/dbraw/zinc/21/34/00/175213400.db2.gz KQPRKURBJMTLRN-OAHLLOKOSA-N -1 1 298.367 2.804 10 30 CFEEMM N#Cc1ccc(C(=O)N2CCC[C@H]2c2ccco2)cc1[O-] ZINC000188512451 262305172 /nfs/dbraw/zinc/30/51/72/262305172.db2.gz IDICZAIHBUHBSF-ZDUSSCGKSA-N -1 1 282.299 2.834 10 30 CFEEMM Cn1c(=O)c(C=Nc2ccccc2)c([O-])c2ccccc21 ZINC000100422213 277217264 /nfs/dbraw/zinc/21/72/64/277217264.db2.gz COXZQGYYWPNXKI-SDNWHVSQSA-N -1 1 278.311 2.842 10 30 CFEEMM C/C(=N\[O-])c1cc(C)ccc1OCCOC(C)C ZINC000049259774 518468043 /nfs/dbraw/zinc/46/80/43/518468043.db2.gz BCQALFARCPHTJE-NTCAYCPXSA-N -1 1 251.326 2.997 10 30 CFEEMM CN(C)c1ccc(/C=C2\Oc3c(ccc([O-])c3O)C2=O)cc1 ZINC000013487298 372030155 /nfs/dbraw/zinc/03/01/55/372030155.db2.gz SRLRCHHHTVDWFX-ZROIWOOFSA-N -1 1 297.310 2.780 10 30 CFEEMM COC(=O)c1cc(C#N)c(SC(F)(F)F)cc1[O-] ZINC000575391660 382766746 /nfs/dbraw/zinc/76/67/46/382766746.db2.gz CAKDEOKMTYRMPN-UHFFFAOYSA-N -1 1 277.223 2.662 10 30 CFEEMM N#CCc1cc([O-])c(Br)cc1Br ZINC000575694057 382789643 /nfs/dbraw/zinc/78/96/43/382789643.db2.gz HSRBKVLHBOKDEF-UHFFFAOYSA-N -1 1 290.942 2.983 10 30 CFEEMM N#CCc1cc(Br)c([O-])cc1Br ZINC000575693827 382789647 /nfs/dbraw/zinc/78/96/47/382789647.db2.gz FUFRULHOUPIMTA-UHFFFAOYSA-N -1 1 290.942 2.983 10 30 CFEEMM C[C@@H](CC1CC1)NC(=O)c1csc(=NC2CC2)[n-]1 ZINC000330233729 533499094 /nfs/dbraw/zinc/49/90/94/533499094.db2.gz SFDVGQMTKSKSIS-QMMMGPOBSA-N -1 1 265.382 2.633 10 30 CFEEMM O=C([O-])c1ccccc1C=NNc1nc2ccccc2[nH]1 ZINC000005646733 170123379 /nfs/dbraw/zinc/12/33/79/170123379.db2.gz XFQXGJSHSFCUAD-SXGWCWSVSA-N -1 1 280.287 2.707 10 30 CFEEMM CCOc1ccc(C=Nn2c(C)n[n-]c2=S)cc1 ZINC000035455578 172206900 /nfs/dbraw/zinc/20/69/00/172206900.db2.gz UHYUTDLNQACCFN-JYRVWZFOSA-N -1 1 262.338 2.530 10 30 CFEEMM 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CFEEMM CCCOc1ccc(C=Nn2cn[n-]c2=S)cc1OC ZINC000035455785 172206845 /nfs/dbraw/zinc/20/68/45/172206845.db2.gz IWXQEVHGKSIGMB-NVNXTCNLSA-N -1 1 292.364 2.620 10 30 CFEEMM CCO[C@H](/C(N)=N/[O-])c1c(Cl)cccc1Cl ZINC000005650827 346212605 /nfs/dbraw/zinc/21/26/05/346212605.db2.gz RULUMZSWTZNXCB-VIFPVBQESA-N -1 1 263.124 2.817 10 30 CFEEMM N#Cc1ccc(C(=O)[O-])c(SC(F)(F)F)c1O ZINC000514272317 348640705 /nfs/dbraw/zinc/64/07/05/348640705.db2.gz DZHARBVOISOVBX-UHFFFAOYSA-N -1 1 263.196 2.574 10 30 CFEEMM N#Cc1cc(CC(=O)[O-])cc(SC(F)(F)F)c1O ZINC000575391683 382766698 /nfs/dbraw/zinc/76/66/98/382766698.db2.gz DWDXEDVBPFARIK-UHFFFAOYSA-N -1 1 277.223 2.503 10 30 CFEEMM COC(=O)c1c(C#N)cc([O-])cc1SC(F)(F)F ZINC000575392313 382767153 /nfs/dbraw/zinc/76/71/53/382767153.db2.gz RYDVDJHIJBUWPS-UHFFFAOYSA-N -1 1 277.223 2.662 10 30 CFEEMM N#Cc1ccc(CN2CCC[C@H](CCC(=O)[O-])C2)c(F)c1 ZINC000043585252 175070853 /nfs/dbraw/zinc/07/08/53/175070853.db2.gz IMICONNVEKPYBG-GFCCVEGCSA-N -1 1 290.338 2.774 10 30 CFEEMM COC(=O)c1cc(F)cc(-c2ccc([O-])c(C#N)c2)c1 ZINC000065341624 175711494 /nfs/dbraw/zinc/71/14/94/175711494.db2.gz PNMYUOGBUKXBST-UHFFFAOYSA-N -1 1 271.247 2.857 10 30 CFEEMM C=C(C)C(=O)O[C@@H](C)CC([O-])(C(F)(F)F)C(F)(F)F ZINC000034947662 372519443 /nfs/dbraw/zinc/51/94/43/372519443.db2.gz CZDKPGBADTUZLK-LURJTMIESA-N -1 1 294.191 2.740 10 30 CFEEMM C=C(C)C(=O)O[C@H](C)CC([O-])(C(F)(F)F)C(F)(F)F ZINC000034947663 372520416 /nfs/dbraw/zinc/52/04/16/372520416.db2.gz CZDKPGBADTUZLK-ZCFIWIBFSA-N -1 1 294.191 2.740 10 30 CFEEMM N#C[C@@H]1CCC[C@@H]1NC(=O)c1ccc2ccccc2c1[O-] ZINC000061888698 373734978 /nfs/dbraw/zinc/73/49/78/373734978.db2.gz MZZJFVJZAAUPLK-WFASDCNBSA-N -1 1 280.327 2.967 10 30 CFEEMM N#Cc1cc(CC(=O)[O-])c(O)c(SC(F)(F)F)c1 ZINC000575392387 382767077 /nfs/dbraw/zinc/76/70/77/382767077.db2.gz XQIUWVBFYNIVFS-UHFFFAOYSA-N -1 1 277.223 2.503 10 30 CFEEMM COC(=O)Cc1c(C#N)c([O-])ccc1SC(F)(F)F ZINC000575391995 382767121 /nfs/dbraw/zinc/76/71/21/382767121.db2.gz KFJIWIPCEKYYBL-UHFFFAOYSA-N -1 1 291.250 2.591 10 30 CFEEMM COC(=O)Cc1cc(C#N)c(SC(F)(F)F)cc1[O-] ZINC000575391989 382767148 /nfs/dbraw/zinc/76/71/48/382767148.db2.gz JVYVQMFVAHNWGA-UHFFFAOYSA-N -1 1 291.250 2.591 10 30 CFEEMM N#Cc1c(OC(F)F)cc([O-])cc1OC(F)(F)F ZINC000575661738 382781453 /nfs/dbraw/zinc/78/14/53/382781453.db2.gz KPLLRNAVQILWKU-UHFFFAOYSA-N -1 1 269.125 2.764 10 30 CFEEMM N#Cc1ccc(OC(F)F)c([O-])c1OC(F)(F)F ZINC000575661530 382781745 /nfs/dbraw/zinc/78/17/45/382781745.db2.gz IBPWVKWOGPPGRM-UHFFFAOYSA-N -1 1 269.125 2.764 10 30 CFEEMM N#Cc1cc([O-])c(C(F)(F)F)cc1OC(F)F ZINC000575662334 382782080 /nfs/dbraw/zinc/78/20/80/382782080.db2.gz XDIQFGSZGCUFGF-UHFFFAOYSA-N -1 1 253.126 2.884 10 30 CFEEMM N#Cc1c([O-])ccc(OC(F)F)c1Br ZINC000575681996 382786149 /nfs/dbraw/zinc/78/61/49/382786149.db2.gz JTEJCLFYSNADIY-UHFFFAOYSA-N -1 1 264.025 2.628 10 30 CFEEMM CCCOc1c(C=Nn2cn[n-]c2=S)cccc1OC ZINC000035441269 172202405 /nfs/dbraw/zinc/20/24/05/172202405.db2.gz UIRNZJNCENQQJD-NVNXTCNLSA-N -1 1 292.364 2.620 10 30 CFEEMM Fc1cccc(Cl)c1C=Nn1cn[n-]c1=S ZINC000035455689 172206967 /nfs/dbraw/zinc/20/69/67/172206967.db2.gz IKAWFEZLOLVGJQ-PQMHYQBVSA-N -1 1 256.693 2.615 10 30 CFEEMM COc1ccc(/C(=N/[O-])c2ccccc2OC)c(OC)c1 ZINC000144072605 378246501 /nfs/dbraw/zinc/24/65/01/378246501.db2.gz JYSKDIBKQNDABO-WUKNDPDISA-N -1 1 287.315 2.939 10 30 CFEEMM N#Cc1ccc(CC(=O)[O-])c(SC(F)(F)F)c1O ZINC000575391673 382766850 /nfs/dbraw/zinc/76/68/50/382766850.db2.gz CXILNTWLOGQADO-UHFFFAOYSA-N -1 1 277.223 2.503 10 30 CFEEMM COC(=O)Cc1cc(C#N)cc([O-])c1SC(F)(F)F ZINC000575392389 382767228 /nfs/dbraw/zinc/76/72/28/382767228.db2.gz XTOFKLIFNLPLKN-UHFFFAOYSA-N -1 1 291.250 2.591 10 30 CFEEMM N#Cc1c([O-])cc(OC(F)F)cc1OC(F)(F)F ZINC000575661372 382781061 /nfs/dbraw/zinc/78/10/61/382781061.db2.gz GCPBWODKZKEVDJ-UHFFFAOYSA-N -1 1 269.125 2.764 10 30 CFEEMM N#Cc1cc(OC(F)F)c([O-])cc1C(F)(F)F ZINC000575662185 382781587 /nfs/dbraw/zinc/78/15/87/382781587.db2.gz SULNLUUCNRLPGP-UHFFFAOYSA-N -1 1 253.126 2.884 10 30 CFEEMM 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CFEEMM O=C1CS[C@@H](c2ccc(Cl)c(Cl)c2)N1[O-] ZINC000090660019 180018984 /nfs/dbraw/zinc/01/89/84/180018984.db2.gz KIJXKIGUVNLDFI-VIFPVBQESA-N -1 1 264.133 2.957 10 30 CFEEMM COC(=O)Cc1cc(C#N)c([O-])cc1SC(F)(F)F ZINC000575391696 382766785 /nfs/dbraw/zinc/76/67/85/382766785.db2.gz GHJVAJLKTOEWMP-UHFFFAOYSA-N -1 1 291.250 2.591 10 30 CFEEMM N#Cc1cc([O-])cc(C(F)F)c1I ZINC000575669290 382783320 /nfs/dbraw/zinc/78/33/20/382783320.db2.gz RCXCHZWYWZYSKT-UHFFFAOYSA-N -1 1 295.026 2.806 10 30 CFEEMM N#Cc1ccc(NC(=O)c2c[n-]c3ccccc3c2=O)cc1 ZINC000040176877 174202593 /nfs/dbraw/zinc/20/25/93/174202593.db2.gz IZITVAADVNIJRK-UHFFFAOYSA-N -1 1 289.294 2.652 10 30 CFEEMM CC[C@H](C#N)[N-]S(=O)(=O)c1c(Cl)cccc1Cl ZINC000160844693 261228076 /nfs/dbraw/zinc/22/80/76/261228076.db2.gz XTLCBRTVDQMFQD-SSDOTTSWSA-N -1 1 293.175 2.574 10 30 CFEEMM N#Cc1ccc(F)cc1CN1CCCC[C@@H]1CCC(=O)[O-] ZINC000069401728 526640655 /nfs/dbraw/zinc/64/06/55/526640655.db2.gz FOFUZEDQADDPNK-OAHLLOKOSA-N -1 1 290.338 2.917 10 30 CFEEMM CC(C)(C)c1cc(-c2cc(O)cc(O)c2)c(C#N)c(=O)[n-]1 ZINC000118279418 347797013 /nfs/dbraw/zinc/79/70/13/347797013.db2.gz JBHZQSJMVCZZFE-UHFFFAOYSA-N -1 1 284.315 2.622 10 30 CFEEMM N#Cc1cc([O-])cc2nc(-c3ccc(O)cc3)oc21 ZINC000000003444 371508273 /nfs/dbraw/zinc/50/82/73/371508273.db2.gz PCWJJXZGAQSUKE-UHFFFAOYSA-N -1 1 252.229 2.778 10 30 CFEEMM Cc1ccc(/C(CNC(=O)OC(C)(C)C)=N\[O-])cc1 ZINC000103473008 375749794 /nfs/dbraw/zinc/74/97/94/375749794.db2.gz UAQXCAOHTVNFIN-VBKFSLOCSA-N -1 1 264.325 2.698 10 30 CFEEMM COC(=O)Cc1ccc(SC(F)(F)F)c(C#N)c1[O-] ZINC000575392416 382767146 /nfs/dbraw/zinc/76/71/46/382767146.db2.gz ZRPCWESIPZFAMX-UHFFFAOYSA-N -1 1 291.250 2.591 10 30 CFEEMM COC(=O)Cc1c([O-])cc(SC(F)(F)F)cc1C#N ZINC000575392047 382767155 /nfs/dbraw/zinc/76/71/55/382767155.db2.gz NCRFLQZPOUAHTF-UHFFFAOYSA-N -1 1 291.250 2.591 10 30 CFEEMM COC(=O)c1cc([O-])cc(C#N)c1SC(F)(F)F ZINC000575392013 382767287 /nfs/dbraw/zinc/76/72/87/382767287.db2.gz LFSXVLIHQKBIFR-UHFFFAOYSA-N -1 1 277.223 2.662 10 30 CFEEMM N#Cc1ccc(OC(F)F)c([O-])c1C(F)(F)F ZINC000575661895 382781525 /nfs/dbraw/zinc/78/15/25/382781525.db2.gz OQUBVXNBLIWDPA-UHFFFAOYSA-N -1 1 253.126 2.884 10 30 CFEEMM CCOc1cc(Br)c(C=N[O-])cc1OC ZINC000254836222 383472136 /nfs/dbraw/zinc/47/21/36/383472136.db2.gz RZYQWZHRCHHFBV-UHFFFAOYSA-N -1 1 274.114 2.665 10 30 CFEEMM CC(=CCc1ccccc1)[NH+]=Nc1nc(SCC#N)n[n-]1 ZINC000254855373 383472316 /nfs/dbraw/zinc/47/23/16/383472316.db2.gz YEHKGMLFLMTBOX-BQNNMCLFSA-N -1 1 298.375 2.922 10 30 CFEEMM N#Cc1c(=O)[n-]c(=S)[nH]c1-c1ccccc1Cl ZINC000005238824 170078245 /nfs/dbraw/zinc/07/82/45/170078245.db2.gz RIFZSUFFPYGWRJ-UHFFFAOYSA-N -1 1 263.709 2.663 10 30 CFEEMM Cc1n[n-]c(=S)n1N=Cc1ccccc1Cl ZINC000035418103 172190424 /nfs/dbraw/zinc/19/04/24/172190424.db2.gz IFAYQTMSXLIVJY-SDQBBNPISA-N -1 1 252.730 2.785 10 30 CFEEMM N/C(=N\[O-])c1cc(C(F)(F)F)ccc1OCC1CC1 ZINC000037334681 173135702 /nfs/dbraw/zinc/13/57/02/173135702.db2.gz PBFFMFRMVYFGDC-UHFFFAOYSA-N -1 1 274.242 2.589 10 30 CFEEMM N#Cc1cc(-c2cccc(C(=O)NC3CC3)c2)ccc1[O-] ZINC000065341645 175711322 /nfs/dbraw/zinc/71/13/22/175711322.db2.gz OWTCPRFDDLZPLR-UHFFFAOYSA-N -1 1 278.311 2.823 10 30 CFEEMM N#C[C@H]1CCC[C@@H]1NCc1cccc([O-])c1Cl ZINC000335919488 335098830 /nfs/dbraw/zinc/09/88/30/335098830.db2.gz ODCCRPCKZXBJFB-KOLCDFICSA-N -1 1 250.729 2.827 10 30 CFEEMM CCCCCCCC(=O)[N-]C(=O)c1ncccc1[N+](=O)[O-] ZINC000140930942 347929216 /nfs/dbraw/zinc/92/92/16/347929216.db2.gz ASFVWTSHKUQSHW-UHFFFAOYSA-N -1 1 293.323 2.607 10 30 CFEEMM COC(=O)Cc1ccc([O-])c(SC(F)(F)F)c1C#N ZINC000575392258 382767051 /nfs/dbraw/zinc/76/70/51/382767051.db2.gz PTGZFVAYPXYINY-UHFFFAOYSA-N -1 1 291.250 2.591 10 30 CFEEMM N#Cc1cc([O-])cc(OC(F)F)c1Br ZINC000575681778 382786429 /nfs/dbraw/zinc/78/64/29/382786429.db2.gz BXIPJKKGCFYDPS-UHFFFAOYSA-N -1 1 264.025 2.628 10 30 CFEEMM N#Cc1c([O-])cc(Br)cc1OC(F)F ZINC000575682661 382786697 /nfs/dbraw/zinc/78/66/97/382786697.db2.gz ZWOBJVUHBHPMQQ-UHFFFAOYSA-N -1 1 264.025 2.628 10 30 CFEEMM CCCOc1ccccc1C=Nn1cn[n-]c1=S ZINC000035441252 172202496 /nfs/dbraw/zinc/20/24/96/172202496.db2.gz YOJAPMCRUGNYAJ-ZSOIEALJSA-N -1 1 262.338 2.612 10 30 CFEEMM c1ccc2c(c1)cc1ccccc1c2CN=Nc1nn[n-]n1 ZINC000015938943 275389279 /nfs/dbraw/zinc/38/92/79/275389279.db2.gz FVBJYULTVHHCDR-YVLHZVERSA-N -1 1 288.314 2.952 10 30 CFEEMM N#Cc1ccc(F)cc1CN1CCCC[C@H]1CCC(=O)[O-] ZINC000069401732 526640499 /nfs/dbraw/zinc/64/04/99/526640499.db2.gz FOFUZEDQADDPNK-HNNXBMFYSA-N -1 1 290.338 2.917 10 30 CFEEMM CCCCCCCCCCS(=O)(=O)c1nc[n-]n1 ZINC000097965957 528126152 /nfs/dbraw/zinc/12/61/52/528126152.db2.gz AIZUUTZRLJRTDQ-UHFFFAOYSA-N -1 1 273.402 2.719 10 30 CFEEMM Cc1cc2c(c3c1C(=O)C([O-])=C(C)C3=O)[C@@H](C)CO2 ZINC000014765970 560225911 /nfs/dbraw/zinc/22/59/11/560225911.db2.gz UZMITIIYUGWUTQ-ZETCQYMHSA-N -1 1 258.273 2.702 10 30 biogenic,in-vitro CFEEMM CCCCCCCC(=O)[N-]C(=O)c1cncc([N+](=O)[O-])c1 ZINC000140912014 347928892 /nfs/dbraw/zinc/92/88/92/347928892.db2.gz RZZSEMBTNOJFCP-UHFFFAOYSA-N -1 1 293.323 2.607 10 30 CFEEMM COC(=O)Cc1cc([O-])c(C#N)c(SC(F)(F)F)c1 ZINC000575391689 382766802 /nfs/dbraw/zinc/76/68/02/382766802.db2.gz FSPOMDGKEOGWIX-UHFFFAOYSA-N -1 1 291.250 2.591 10 30 CFEEMM N#C[C@@H]1CCC[C@H]1NCc1cccc([O-])c1Cl ZINC000335919487 335098728 /nfs/dbraw/zinc/09/87/28/335098728.db2.gz ODCCRPCKZXBJFB-GXSJLCMTSA-N -1 1 250.729 2.827 10 30 CFEEMM C=C(Br)CN1CCCC[C@@H]1CCC(=O)[O-] ZINC000050925942 518581335 /nfs/dbraw/zinc/58/13/35/518581335.db2.gz FKVHUJSWAFVTSM-SNVBAGLBSA-N -1 1 276.174 2.614 10 30 CFEEMM Cc1ccc(Oc2cc(Cl)ccc2/C(N)=N/[O-])cn1 ZINC000062789709 525471872 /nfs/dbraw/zinc/47/18/72/525471872.db2.gz DAQVOJDGJBVSBL-UHFFFAOYSA-N -1 1 277.711 2.930 10 30 CFEEMM CCC(CC)(c1ccc(C#N)cc1)[P@](=O)([O-])O ZINC000095915018 347699137 /nfs/dbraw/zinc/69/91/37/347699137.db2.gz IEYHPARUZDCPRB-UHFFFAOYSA-N -1 1 253.238 2.751 10 30 CFEEMM N#Cc1cc(SC(F)(F)F)c(O)cc1CC(=O)[O-] ZINC000514275318 348641213 /nfs/dbraw/zinc/64/12/13/348641213.db2.gz SUVXIJZJRWFYOR-UHFFFAOYSA-N -1 1 277.223 2.503 10 30 CFEEMM C=CCn1c(COc2ccc([N+](=O)[O-])cc2)n[n-]c1=S ZINC000064871666 373837135 /nfs/dbraw/zinc/83/71/35/373837135.db2.gz PPRBYPCJJMJZDQ-UHFFFAOYSA-N -1 1 292.320 2.614 10 30 CFEEMM N#Cc1c(OC(F)F)cc([O-])cc1C(F)(F)F ZINC000575661584 382781468 /nfs/dbraw/zinc/78/14/68/382781468.db2.gz JSLDLKHFBHXHGX-UHFFFAOYSA-N -1 1 253.126 2.884 10 30 CFEEMM N#CCc1cc(OC(F)F)cc([O-])c1Br ZINC000575682317 382786303 /nfs/dbraw/zinc/78/63/03/382786303.db2.gz PNOMRQJHRFNKNX-UHFFFAOYSA-N -1 1 278.052 2.822 10 30 CFEEMM S=c1[n-]nc(NN=Cc2ccccc2Cl)[nH]1 ZINC000006335733 170193053 /nfs/dbraw/zinc/19/30/53/170193053.db2.gz AQKOXDIDFCDGQB-VZUCSPMQSA-N -1 1 253.718 2.567 10 30 CFEEMM CCOc1ccccc1C=Nn1c(C)n[n-]c1=S ZINC000035418157 172190146 /nfs/dbraw/zinc/19/01/46/172190146.db2.gz PQYLXZRSXFSSIU-JYRVWZFOSA-N -1 1 262.338 2.530 10 30 CFEEMM CC(C)COc1ccccc1C=Nn1cn[n-]c1=S ZINC000035441283 172202756 /nfs/dbraw/zinc/20/27/56/172202756.db2.gz XSLKHXXTRLSGFO-CHHVJCJISA-N -1 1 276.365 2.858 10 30 CFEEMM CCN(CC)c1ccc(C=Nn2c(C)n[n-]c2=S)cc1 ZINC000035455554 172206751 /nfs/dbraw/zinc/20/67/51/172206751.db2.gz QCVFPPNVIMWQII-GDNBJRDFSA-N -1 1 289.408 2.978 10 30 CFEEMM CCC1(C(=O)[O-])CCN(Cc2cc(F)ccc2C#N)CC1 ZINC000069401802 521675037 /nfs/dbraw/zinc/67/50/37/521675037.db2.gz SODKEWBRKWBTMC-UHFFFAOYSA-N -1 1 290.338 2.774 10 30 CFEEMM Cc1cccc2c1ccc1c2C(=O)C([O-])=C([C@H](C)CO)C1=O ZINC000100091452 560053489 /nfs/dbraw/zinc/05/34/89/560053489.db2.gz GRGPQNRHXNRJFL-SNVBAGLBSA-N -1 1 296.322 2.811 10 30 biogenic,in-vitro CFEEMM C=CCN1C(=O)C(=Cc2sccc2C)C(=O)[N-]C1=S ZINC000056677746 622986375 /nfs/dbraw/zinc/98/63/75/622986375.db2.gz LDBCHCVBIBATEK-CLFYSBASSA-N -1 1 292.385 2.710 10 30 CFEEMM N#Cc1ccc(C(=O)N[C@H]2CCOc3ccccc32)cc1[O-] ZINC000188225436 283131673 /nfs/dbraw/zinc/13/16/73/283131673.db2.gz ARZIPHNUTDWSEK-AWEZNQCLSA-N -1 1 294.310 2.517 10 30 CFEEMM N#Cc1ccc(O)c(SC(F)(F)F)c1C(=O)[O-] ZINC000575392276 382767166 /nfs/dbraw/zinc/76/71/66/382767166.db2.gz QLWUTDZNFUHVQU-UHFFFAOYSA-N -1 1 263.196 2.574 10 30 CFEEMM COC(=O)c1cc(SC(F)(F)F)cc(C#N)c1[O-] ZINC000575392027 382767205 /nfs/dbraw/zinc/76/72/05/382767205.db2.gz LUMSGWXAYJHXQC-UHFFFAOYSA-N -1 1 277.223 2.662 10 30 CFEEMM C[C@H](NC(=O)c1ccc(C#N)c([O-])c1)c1cccs1 ZINC000188211702 393562630 /nfs/dbraw/zinc/56/26/30/393562630.db2.gz NVUIMVMHXAEXDX-VIFPVBQESA-N -1 1 272.329 2.816 10 30 CFEEMM [O-]/N=C1\c2ccsc2-c2sccc2\C1=N\O ZINC000584596954 397585762 /nfs/dbraw/zinc/58/57/62/397585762.db2.gz RPGPNESMAKLIJJ-NTLHZVPKSA-N -1 1 250.304 2.847 10 30 CFEEMM COC(=O)c1cccc(-c2ccc([O-])c(C#N)c2)c1 ZINC000065341526 175711551 /nfs/dbraw/zinc/71/15/51/175711551.db2.gz MDPRLWHERLAURO-UHFFFAOYSA-N -1 1 253.257 2.717 10 30 CFEEMM CN1CCc2cccc3c2c1cc1c3C(=O)C([O-])=CC1=O ZINC000169591903 333180558 /nfs/dbraw/zinc/18/05/58/333180558.db2.gz BZVNLPISIGKPHZ-UHFFFAOYSA-N -1 1 279.295 2.653 10 30 CFEEMM COC/C(=N/[O-])c1ccc(OC(F)(F)F)c(F)c1 ZINC000584603612 348687348 /nfs/dbraw/zinc/68/73/48/348687348.db2.gz DJMUFIVHMRCZAA-NVNXTCNLSA-N -1 1 267.178 2.549 10 30 CFEEMM Cc1ccc(C(=O)Nc2ccc(C#N)cc2)c([O-])c1 ZINC000019807235 372189896 /nfs/dbraw/zinc/18/98/96/372189896.db2.gz UUXWJQIEMAPSCW-UHFFFAOYSA-N -1 1 252.273 2.825 10 30 CFEEMM COC(=O)Cc1cc([O-])c(C#N)cc1SC(F)(F)F ZINC000575391667 382766812 /nfs/dbraw/zinc/76/68/12/382766812.db2.gz CPVRGFBTCAIMTM-UHFFFAOYSA-N -1 1 291.250 2.591 10 30 CFEEMM N#Cc1c([O-])ccc(Br)c1OC(F)(F)F ZINC000575690762 382789009 /nfs/dbraw/zinc/78/90/09/382789009.db2.gz ALOPUDHFLWMPIX-UHFFFAOYSA-N -1 1 282.015 2.925 10 30 CFEEMM O=C1c2ccc([O-])c(O)c2O/C1=C/c1ccc(F)cc1 ZINC000027429624 296438870 /nfs/dbraw/zinc/43/88/70/296438870.db2.gz GQYNAQANODCSRC-KPKJPENVSA-N -1 1 272.231 2.853 10 30 CFEEMM N#C[C@@H]1CCC[C@@H]1NCc1cccc([O-])c1Cl ZINC000335919490 335098736 /nfs/dbraw/zinc/09/87/36/335098736.db2.gz ODCCRPCKZXBJFB-ONGXEEELSA-N -1 1 250.729 2.827 10 30 CFEEMM COc1cc(/C(Cc2ccccc2)=N\[O-])ccc1O ZINC000100329532 375619750 /nfs/dbraw/zinc/61/97/50/375619750.db2.gz VHDSCKGIQORYNQ-SSZFMOIBSA-N -1 1 257.289 2.822 10 30 CFEEMM Cc1ccc([C@@H](C)NC(=O)c2ccc(C#N)c([O-])c2)o1 ZINC000188253138 382377646 /nfs/dbraw/zinc/37/76/46/382377646.db2.gz QQQZNLZMFZNSKY-SNVBAGLBSA-N -1 1 270.288 2.656 10 30 CFEEMM COC(=O)Cc1c([O-])c(C#N)ccc1SC(F)(F)F ZINC000575391647 382766775 /nfs/dbraw/zinc/76/67/75/382766775.db2.gz BQASJMAOFCNVPS-UHFFFAOYSA-N -1 1 291.250 2.591 10 30 CFEEMM COC(=O)c1cc([O-])c(SC(F)(F)F)c(C#N)c1 ZINC000575392000 382767064 /nfs/dbraw/zinc/76/70/64/382767064.db2.gz KLSRCTWPSSEIQS-UHFFFAOYSA-N -1 1 277.223 2.662 10 30 CFEEMM N#Cc1cc(Br)cc(OC(F)(F)F)c1[O-] ZINC000575692215 382789338 /nfs/dbraw/zinc/78/93/38/382789338.db2.gz VRUHAWHTWCMLLX-UHFFFAOYSA-N -1 1 282.015 2.925 10 30 CFEEMM N#Cc1cc([O-])cc(OC(F)(F)F)c1Br ZINC000575692497 382789524 /nfs/dbraw/zinc/78/95/24/382789524.db2.gz XQTRTBOGDQJEBD-UHFFFAOYSA-N -1 1 282.015 2.925 10 30 CFEEMM S=c1[n-]nc(NN=Cc2cccc(Br)c2)[nH]1 ZINC000254493418 383467810 /nfs/dbraw/zinc/46/78/10/383467810.db2.gz RDXFVLSHWKMULQ-UHFFFAOYSA-N -1 1 298.169 2.676 10 30 CFEEMM N#CCCN(C(=O)c1cc(Cl)ccc1[O-])C1CC1 ZINC000044415046 175173015 /nfs/dbraw/zinc/17/30/15/175173015.db2.gz CELVSWAPYZBPDB-UHFFFAOYSA-N -1 1 264.712 2.564 10 30 CFEEMM CC[C@H](C#N)[N-]S(=O)(=O)c1cc(Cl)sc1Cl ZINC000040363258 260176461 /nfs/dbraw/zinc/17/64/61/260176461.db2.gz RWWITOKAMJEWIB-RXMQYKEDSA-N -1 1 299.204 2.635 10 30 CFEEMM CC(=NNc1nc(C)cc(=O)[n-]1)c1cc2ccccc2o1 ZINC000038365283 275401406 /nfs/dbraw/zinc/40/14/06/275401406.db2.gz MMTZBNQWANEYME-ZDLGFXPLSA-N -1 1 282.303 2.661 10 30 CFEEMM CC[C@@]1(C(=O)[O-])CCCN(Cc2cc(F)ccc2C#N)C1 ZINC000069401819 523700458 /nfs/dbraw/zinc/70/04/58/523700458.db2.gz RXAKHJITQPMITB-MRXNPFEDSA-N -1 1 290.338 2.774 10 30 CFEEMM COc1cc(/C(Cc2ccccc2)=N/[O-])ccc1O ZINC000095933217 185033402 /nfs/dbraw/zinc/03/34/02/185033402.db2.gz VHDSCKGIQORYNQ-DTQAZKPQSA-N -1 1 257.289 2.822 10 30 CFEEMM O=C(/C=C\c1ccc(O)cc1O)c1ccc([O-])cc1 ZINC000025669644 290858770 /nfs/dbraw/zinc/85/87/70/290858770.db2.gz VDYSHUXENHRSOO-YWEYNIOJSA-N -1 1 256.257 2.700 10 30 biogenic,in-vitro CFEEMM COc1ccc(C(CNC(=O)OC(C)(C)C)=N[O-])cc1F ZINC000606303048 351261601 /nfs/dbraw/zinc/26/16/01/351261601.db2.gz ZGLRAZQAQPWUMF-UHFFFAOYSA-N -1 1 298.314 2.537 10 30 CFEEMM COC(=O)Cc1cc(SC(F)(F)F)c([O-])cc1C#N ZINC000575392344 382767081 /nfs/dbraw/zinc/76/70/81/382767081.db2.gz UMYXTFXZQVKANQ-UHFFFAOYSA-N -1 1 291.250 2.591 10 30 CFEEMM COC(=O)Cc1ccc([O-])c(C#N)c1SC(F)(F)F ZINC000575391984 382767264 /nfs/dbraw/zinc/76/72/64/382767264.db2.gz JMKAERINVQUPFW-UHFFFAOYSA-N -1 1 291.250 2.591 10 30 CFEEMM COC(=O)c1cc(SC(F)(F)F)cc([O-])c1C#N ZINC000575392332 382767295 /nfs/dbraw/zinc/76/72/95/382767295.db2.gz SYQDBDIPWHJGHV-UHFFFAOYSA-N -1 1 277.223 2.662 10 30 CFEEMM CCC[C@]1(C(=O)[O-])CCN(Cc2cc(F)ccc2C#N)C1 ZINC000069401835 521304311 /nfs/dbraw/zinc/30/43/11/521304311.db2.gz RZPINMNJTKQSBP-INIZCTEOSA-N -1 1 290.338 2.774 10 30 CFEEMM N#Cc1ccc([N-]c2ncnc(Cl)c2[N+](=O)[O-])cc1 ZINC000050454769 526667846 /nfs/dbraw/zinc/66/78/46/526667846.db2.gz CYIPRKVWDBPNMG-UHFFFAOYSA-N -1 1 275.655 2.653 10 30 CFEEMM CCO[C@@H](/C(N)=N/[O-])c1c(Cl)cccc1Cl ZINC000005650860 346212392 /nfs/dbraw/zinc/21/23/92/346212392.db2.gz RULUMZSWTZNXCB-SECBINFHSA-N -1 1 263.124 2.817 10 30 CFEEMM N#Cc1c([O-])c(OC(F)F)ccc1Br ZINC000575681744 382786136 /nfs/dbraw/zinc/78/61/36/382786136.db2.gz BGZOIYGSKSRCLL-UHFFFAOYSA-N -1 1 264.025 2.628 10 30 CFEEMM N#CCc1c(Br)ccc([O-])c1Br ZINC000575695545 382789847 /nfs/dbraw/zinc/78/98/47/382789847.db2.gz SAMMJMDPRMKPHT-UHFFFAOYSA-N -1 1 290.942 2.983 10 30 CFEEMM Cc1n[n-]c(=S)n1N=Cc1ccc(Br)cc1 ZINC000035418108 172190559 /nfs/dbraw/zinc/19/05/59/172190559.db2.gz GMXLERDQJFTKRS-SDQBBNPISA-N -1 1 297.181 2.894 10 30 CFEEMM CCN(CC)c1ccc(C=Nn2cn[n-]c2=S)cc1 ZINC000035455777 172206821 /nfs/dbraw/zinc/20/68/21/172206821.db2.gz IKBHKZAWQBNJIX-DHDCSXOGSA-N -1 1 275.381 2.669 10 30 CFEEMM N#Cc1cccc(CN2CCc3sccc3[C@H]2C(=O)[O-])c1 ZINC000044592262 175213769 /nfs/dbraw/zinc/21/37/69/175213769.db2.gz KQPRKURBJMTLRN-HNNXBMFYSA-N -1 1 298.367 2.804 10 30 CFEEMM CC(C)CSc1nnc(NN=Cc2ccco2)[n-]1 ZINC000005908207 519769887 /nfs/dbraw/zinc/76/98/87/519769887.db2.gz ASMSWZYMYSFZHS-WUXMJOGZSA-N -1 1 265.342 2.592 10 30 CFEEMM CCCCCCCC(=O)[N-]C(=O)c1ccnc([N+](=O)[O-])c1 ZINC000137551755 347914101 /nfs/dbraw/zinc/91/41/01/347914101.db2.gz SWRWCNZYCOGCIY-UHFFFAOYSA-N -1 1 293.323 2.607 10 30 CFEEMM COc1c(/C=C\C(=O)c2ccc([O-])cc2)ccc(O)c1O ZINC000032049982 290854771 /nfs/dbraw/zinc/85/47/71/290854771.db2.gz DRDRYGIIYOPBBZ-YWEYNIOJSA-N -1 1 286.283 2.708 10 30 biogenic,in-vitro CFEEMM N#Cc1ccc(NC(=O)Nc2ccccc2)c([O-])c1 ZINC000013559607 372032672 /nfs/dbraw/zinc/03/26/72/372032672.db2.gz XRZHCICQICNYCB-UHFFFAOYSA-N -1 1 253.261 2.908 10 30 in-vivo CFEEMM N#Cc1cc([O-])ccc1-c1noc2cc(O)ccc21 ZINC000013583545 372034316 /nfs/dbraw/zinc/03/43/16/372034316.db2.gz UYWKBSCMVNKPTK-UHFFFAOYSA-N -1 1 252.229 2.778 10 30 CFEEMM S=c1[n-]nc(NN=Cc2ccc(Cl)cc2)[nH]1 ZINC000006331913 170192705 /nfs/dbraw/zinc/19/27/05/170192705.db2.gz NKWIVUXAVHWTLL-VZUCSPMQSA-N -1 1 253.718 2.567 10 30 CFEEMM CCO[C@H](/C(N)=N/[O-])c1ccc(Cl)c(Cl)c1 ZINC000005650829 346212735 /nfs/dbraw/zinc/21/27/35/346212735.db2.gz SZZUPDHXNKTILB-VIFPVBQESA-N -1 1 263.124 2.817 10 30 CFEEMM [O-]/N=C(/Cc1nc2ccccc2[nH]1)c1ccccc1 ZINC000012539067 371972703 /nfs/dbraw/zinc/97/27/03/371972703.db2.gz YMHSLWUPHSLIJT-JXAWBTAJSA-N -1 1 251.289 2.984 10 30 CFEEMM [O-]N=C(Cc1nc2ccccc2[nH]1)c1ccccc1 ZINC000012539067 371972708 /nfs/dbraw/zinc/97/27/08/371972708.db2.gz YMHSLWUPHSLIJT-JXAWBTAJSA-N -1 1 251.289 2.984 10 30 CFEEMM N#C[C@H]1CCC[C@@H]1NC(=O)c1ccc2ccccc2c1[O-] ZINC000061888696 373734284 /nfs/dbraw/zinc/73/42/84/373734284.db2.gz MZZJFVJZAAUPLK-DOMZBBRYSA-N -1 1 280.327 2.967 10 30 CFEEMM COC(=O)Cc1c([O-])cc(C#N)cc1SC(F)(F)F ZINC000575392055 382767144 /nfs/dbraw/zinc/76/71/44/382767144.db2.gz NLZMHKJBNJFMQT-UHFFFAOYSA-N -1 1 291.250 2.591 10 30 CFEEMM N#Cc1c([O-])cc(OC(F)(F)F)cc1OC(F)F ZINC000575661330 382781167 /nfs/dbraw/zinc/78/11/67/382781167.db2.gz FGSHWRXTNDAHKS-UHFFFAOYSA-N -1 1 269.125 2.764 10 30 CFEEMM CCCOc1ccccc1C=Nn1c(C)n[n-]c1=S ZINC000035441248 172202796 /nfs/dbraw/zinc/20/27/96/172202796.db2.gz WKQHIRQZSYUPNG-ZROIWOOFSA-N -1 1 276.365 2.920 10 30 CFEEMM CC(C)(C)OC(=O)Nc1nccc(Cl)c1/C=N\[O-] ZINC000039961262 174179733 /nfs/dbraw/zinc/17/97/33/174179733.db2.gz JOGZHNYBXXWRCI-NSIKDUERSA-N -1 1 271.704 2.890 10 30 CFEEMM N#Cc1ccc(C(=O)N2CCC[C@@H]2c2ccco2)cc1[O-] ZINC000188512476 262305141 /nfs/dbraw/zinc/30/51/41/262305141.db2.gz IDICZAIHBUHBSF-CYBMUJFWSA-N -1 1 282.299 2.834 10 30 CFEEMM N#Cc1ccc([C@H](O)c2ccc([O-])c(Cl)c2)cc1 ZINC000584598956 348684961 /nfs/dbraw/zinc/68/49/61/348684961.db2.gz CWTQGXMMKHSJDD-AWEZNQCLSA-N -1 1 259.692 2.999 10 30 CFEEMM COC(=O)c1c(SC(F)(F)F)ccc([O-])c1C#N ZINC000575391973 382767099 /nfs/dbraw/zinc/76/70/99/382767099.db2.gz IZPHZCWPXJQZTQ-UHFFFAOYSA-N -1 1 277.223 2.662 10 30 CFEEMM COC(=O)c1cc([O-])cc(SC(F)(F)F)c1C#N ZINC000575392024 382767217 /nfs/dbraw/zinc/76/72/17/382767217.db2.gz LOOHYDOZPYOVPD-UHFFFAOYSA-N -1 1 277.223 2.662 10 30 CFEEMM CC(=Nc1ccccc1N)c1c([O-])c2ccccc2[nH]c1=O ZINC000227173358 382834791 /nfs/dbraw/zinc/83/47/91/382834791.db2.gz LYLKZPSWCFPNMI-XNTDXEJSSA-N -1 1 293.326 2.790 10 30 CFEEMM N#Cc1ccc(C[N@@H+]2Cc3ccccc3C[C@@H]2C(=O)[O-])cc1 ZINC000008698942 393469419 /nfs/dbraw/zinc/46/94/19/393469419.db2.gz DXKFAOAXGCTBMM-QGZVFWFLSA-N -1 1 292.338 2.570 10 30 CFEEMM Cc1cc(=O)[n-]c(NN=Cc2cccc(C(F)(F)F)c2)n1 ZINC000038198341 174136835 /nfs/dbraw/zinc/13/68/35/174136835.db2.gz VAIJSZJHHGYOKW-IDUWFGFVSA-N -1 1 296.252 2.543 10 30 CFEEMM Cc1c2c(ccc1Cl)C(C#N)N(CCCC(=O)[O-])C2=O ZINC000071679736 176244163 /nfs/dbraw/zinc/24/41/63/176244163.db2.gz HBZFORFGHZUTLX-LLVKDONJSA-N -1 1 292.722 2.534 10 30 CFEEMM N#Cc1ccc(F)cc1CN1CCCC[C@@H]1CC(=O)[O-] ZINC000069401554 526640996 /nfs/dbraw/zinc/64/09/96/526640996.db2.gz QKAPGYLXBVUOAT-CQSZACIVSA-N -1 1 276.311 2.527 10 30 CFEEMM N#Cc1c(O)c(SC(F)(F)F)ccc1CC(=O)[O-] ZINC000514276501 348641351 /nfs/dbraw/zinc/64/13/51/348641351.db2.gz KYDGBRSMTQFHIN-UHFFFAOYSA-N -1 1 277.223 2.503 10 30 CFEEMM COC(=O)Cc1c([O-])ccc(C#N)c1SC(F)(F)F ZINC000575391704 382766688 /nfs/dbraw/zinc/76/66/88/382766688.db2.gz GULPKYXTCGYUOC-UHFFFAOYSA-N -1 1 291.250 2.591 10 30 CFEEMM COC(=O)Cc1cc(SC(F)(F)F)cc([O-])c1C#N ZINC000575391678 382766711 /nfs/dbraw/zinc/76/67/11/382766711.db2.gz DOYACCXGYONOFH-UHFFFAOYSA-N -1 1 291.250 2.591 10 30 CFEEMM COC(=O)Cc1cc([O-])c(SC(F)(F)F)c(C#N)c1 ZINC000575391707 382766798 /nfs/dbraw/zinc/76/67/98/382766798.db2.gz GXJCEDMQTVCHQF-UHFFFAOYSA-N -1 1 291.250 2.591 10 30 CFEEMM N#Cc1cc(OC(F)F)c(Br)cc1[O-] ZINC000575681964 382786351 /nfs/dbraw/zinc/78/63/51/382786351.db2.gz IGBRTGYWDGTIAX-UHFFFAOYSA-N -1 1 264.025 2.628 10 30 CFEEMM N#CCSc1nnc(NN=Cc2cccc(Cl)c2)[n-]1 ZINC000254376430 383466771 /nfs/dbraw/zinc/46/67/71/383466771.db2.gz WTHYWNDCAGXZRR-UHFFFAOYSA-N -1 1 292.755 2.520 10 30 CFEEMM N#CC[C@@H](Sc1nccc(=O)[n-]1)c1ccccc1 ZINC000055022607 526480247 /nfs/dbraw/zinc/48/02/47/526480247.db2.gz AAHBUJBNYRYWCR-LLVKDONJSA-N -1 1 257.318 2.929 10 30 CFEEMM O=C1CS[C@H](c2ccc(Cl)c(Cl)c2)N1[O-] ZINC000090660015 180018738 /nfs/dbraw/zinc/01/87/38/180018738.db2.gz KIJXKIGUVNLDFI-SECBINFHSA-N -1 1 264.133 2.957 10 30 CFEEMM O=C1c2ccc([O-])cc2CC/C1=C\c1ccncc1 ZINC000013824056 372052185 /nfs/dbraw/zinc/05/21/85/372052185.db2.gz FAWOKMLNLQMFGL-UKTHLTGXSA-N -1 1 251.285 3.000 10 30 CFEEMM CCCCCCCCc1c(N)[nH]c(=S)[n-]c1=O ZINC000111887352 375875378 /nfs/dbraw/zinc/87/53/78/375875378.db2.gz GQSSHZFLZUFCRK-UHFFFAOYSA-N -1 1 255.387 2.956 10 30 CFEEMM N#Cc1cc([O-])cc(I)c1C(F)F ZINC000575668098 382782828 /nfs/dbraw/zinc/78/28/28/382782828.db2.gz JGVOGQOPIZRCIN-UHFFFAOYSA-N -1 1 295.026 2.806 10 30 CFEEMM N#Cc1cc(OC(F)(F)F)c(Br)cc1[O-] ZINC000575689859 382788577 /nfs/dbraw/zinc/78/85/77/382788577.db2.gz IWMQOHGVSNKAEE-UHFFFAOYSA-N -1 1 282.015 2.925 10 30 CFEEMM