smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1c2ccccc2-c2onc3c2c1c(NC1CCCCC1)cc3NCCO ZINC000008603415 204281445 /nfs/dbraw/zinc/28/14/45/204281445.db2.gz PVXJZRKYFQOWSY-UHFFFAOYSA-N 0 0 377.444 4.188 1 10 aggregator GICFRN COc1cc(OC)c(C(=O)c2cccc(Cl)c2)c([O-])c1C[NH+]1CCCCC1 ZINC000049070083 205126003 /nfs/dbraw/zinc/12/60/03/205126003.db2.gz YIDAOOAGFQVSJK-UHFFFAOYSA-N 0 0 389.879 4.280 1 10 GICFRN Cc1ccc(S(=O)(=O)c2nc3ccccc3nc2Nc2ccc(N)cc2)cc1 ZINC000072124958 205306407 /nfs/dbraw/zinc/30/64/07/205306407.db2.gz KEEJHKISEVSCPA-UHFFFAOYSA-N 0 0 390.468 4.097 1 10 GICFRN O=c1c2cc(O)c(O)cc2oc2cc(O)cc(OCc3ccccc3Cl)c12 ZINC000072176334 205316782 /nfs/dbraw/zinc/31/67/82/205316782.db2.gz PPSIHPGIROSKPP-UHFFFAOYSA-N 0 0 384.771 4.295 1 10 GICFRN CN1c2ccccc2C(=O)N2CCc3c4cc(Br)ccc4[nH]c3[C@@H]12 ZINC000095556138 136181866 /nfs/dbraw/zinc/18/18/66/136181866.db2.gz YZTJQAYWEWIQDD-SFHVURJKSA-N 0 0 382.261 4.077 1 10 GICFRN CCOC(=O)c1c2ccc(C[NH2+]C3CCCCC3)c([O-])c2sc1NC(C)=O ZINC000004866187 204084341 /nfs/dbraw/zinc/08/43/41/204084341.db2.gz GBGMXEVTEUZAIX-UHFFFAOYSA-N 0 0 390.505 4.164 1 10 GICFRN COc1ccc(Nc2nc(-c3cc(O)c(O)c(O)c3)nc3ccccc32)cc1 ZINC000058581006 205177650 /nfs/dbraw/zinc/17/76/50/205177650.db2.gz HMYFIZXMDGCPCJ-UHFFFAOYSA-N 0 0 375.384 4.166 1 10 GICFRN CCCOc1ccc(N2CCN(c3noc(CC)n3)[C@@H](C)C2)c(C(F)(F)F)c1 ZINC000103252689 136191081 /nfs/dbraw/zinc/19/10/81/136191081.db2.gz CKQBIZVEVNNJAA-ZDUSSCGKSA-N 0 0 398.429 4.155 1 10 GICFRN COc1cc(C(=O)c2csc(-c3ccc(N(C)C)cc3)n2)cc(OC)c1OC ZINC000064527129 222072337 /nfs/dbraw/zinc/07/23/37/222072337.db2.gz SADKQIBPWHAUDE-UHFFFAOYSA-N 0 0 398.484 4.133 1 10 GICFRN CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2c1-c1ccccc1C(=O)C2=O ZINC000005844621 204153475 /nfs/dbraw/zinc/15/34/75/204153475.db2.gz KOVAXUSVFZXVKF-UHFFFAOYSA-N 0 0 389.407 4.017 3 10 GICFRN O=C(NCc1ccccc1)[C@@H]1Nc2ccc(OC(F)(F)F)cc2[C@H]2C=CC[C@H]21 ZINC000015952423 204586335 /nfs/dbraw/zinc/58/63/35/204586335.db2.gz SPAGGYQRVVFOQX-FRQCXROJSA-N 0 0 388.389 4.355 3 10 GICFRN CCOc1ccccc1NC(=S)N1CCN(c2ccc(OC)cc2)[C@@H](C)C1 ZINC000033613062 204965862 /nfs/dbraw/zinc/96/58/62/204965862.db2.gz XVPIUCITNXCOQG-INIZCTEOSA-N 0 0 385.533 4.001 1 10 GICFRN CC(=O)N(C)c1ccc(Sc2ncc([C@@]3(C)COC(C)(C)O3)s2)cc1 ZINC000003808232 204019564 /nfs/dbraw/zinc/01/95/64/204019564.db2.gz NFTVOHMUOBEDKM-GOSISDBHSA-N 0 0 378.519 4.275 1 10 GICFRN O=C(N[C@@H](c1ccco1)c1cc(Cl)c2cccnc2c1O)c1cccnc1 ZINC000005042692 204105492 /nfs/dbraw/zinc/10/54/92/204105492.db2.gz NOSJDLVTDMTHKP-QGZVFWFLSA-N 0 0 379.803 4.101 1 10 GICFRN COc1ccc(OC)c(-c2nc3c(ccc4c3C(=O)c3ccccc3C4=O)[nH]2)c1 ZINC000045347958 205095616 /nfs/dbraw/zinc/09/56/16/205095616.db2.gz YMMNSPRLYKGENZ-UHFFFAOYSA-N 0 0 384.391 4.023 1 10 GICFRN CC1(C)OC(=O)C(C=Nc2cccc(-c3nc4ccccc4s3)c2)C(=O)O1 ZINC000049013915 205123823 /nfs/dbraw/zinc/12/38/23/205123823.db2.gz UZIRVOZNNDDYEZ-UHFFFAOYSA-N 0 0 380.425 4.095 1 10 GICFRN CN1c2ccccc2C(=O)N2CCc3c4cc(Br)ccc4[nH]c3[C@H]12 ZINC000095556137 136181787 /nfs/dbraw/zinc/18/17/87/136181787.db2.gz YZTJQAYWEWIQDD-GOSISDBHSA-N 0 0 382.261 4.077 1 10 GICFRN CN1C[C@](O)(c2ccc3c(c2)N(C)c2ccccc2S3)O[C@@H]2CCCC[C@@H]21 ZINC000169307102 136197095 /nfs/dbraw/zinc/19/70/95/136197095.db2.gz AKAZQQQRHQNSNR-DKZVUGQWSA-N 0 0 382.529 4.337 1 10 GICFRN COc1ccc(C[C@@H]2CCCCc3c2cc(OC)c(OC)c3OC)c(O)c1O ZINC000040863737 205074256 /nfs/dbraw/zinc/07/42/56/205074256.db2.gz YNRFYXRSFLFHQZ-ZDUSSCGKSA-N 0 0 388.460 4.185 1 10 GICFRN COc1cc2c(/C=C3\c4cc(O)ccc4N(C)C3=O)c(Cl)n(C)c2cc1C ZINC000058638880 205176330 /nfs/dbraw/zinc/17/63/30/205176330.db2.gz WVQUWQLCUBJJAT-CXUHLZMHSA-N 0 0 382.847 4.371 1 10 GICFRN O=C(NCc1ccccc1)[C@H]1Nc2ccc(OC(F)(F)F)cc2[C@H]2C=CC[C@H]21 ZINC000015952424 207068923 /nfs/dbraw/zinc/06/89/23/207068923.db2.gz SPAGGYQRVVFOQX-FCEWJHQRSA-N 0 0 388.389 4.355 1 10 GICFRN O=C1C[C@@H](c2ccc(O)cc2)Oc2c3c(cc(O)c21)oc1cc(O)c(O)cc13 ZINC000025997285 207308702 /nfs/dbraw/zinc/30/87/02/207308702.db2.gz ZXWMKYBQWBZFAK-INIZCTEOSA-N 0 0 378.336 4.115 1 10 GICFRN CCCCCOc1c(OC)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O ZINC000026377907 207312786 /nfs/dbraw/zinc/31/27/86/207312786.db2.gz UJNMXWCGAUALEW-UHFFFAOYSA-N 0 0 386.400 4.154 1 10 GICFRN COC(=O)c1c2c(oc3c2C(=O)c2ccccc2C3=O)c2ccccc2c1OC ZINC000028569311 207345159 /nfs/dbraw/zinc/34/51/59/207345159.db2.gz UOWBWTAGELTSTG-UHFFFAOYSA-N 0 0 386.359 4.157 1 10 GICFRN COc1c(C)c(C)c2c(c1NC(=O)/C=C/c1ccc(O)c(O)c1)CCC(C)(C)O2 ZINC000028567233 207343497 /nfs/dbraw/zinc/34/34/97/207343497.db2.gz JODGSHMJBXTBCO-VQHVLOKHSA-N 0 0 397.471 4.479 1 10 GICFRN Oc1ccccc1[C@@H]1CC(c2ccc3c(c2)OCO3)=N[C@H](c2cccc(F)c2)N1 ZINC000053365040 222009999 /nfs/dbraw/zinc/00/99/99/222009999.db2.gz NYBCEKXAQXDDCF-CVDCTZTESA-N 0 0 390.414 4.483 1 10 GICFRN O=C(c1ccc2ccccc2c1)n1c2cc(O)c(O)cc2c2ccc(O)c(O)c21 ZINC000013737765 206996980 /nfs/dbraw/zinc/99/69/80/206996980.db2.gz HRCYCBJHFZYTBI-UHFFFAOYSA-N 0 0 385.375 4.459 1 10 GICFRN CO[C@@]12C(=C(C3CC3)C1c1cncc3ccccc31)C(=O)c1ccccc1C2=O ZINC000096934687 208330876 /nfs/dbraw/zinc/33/08/76/208330876.db2.gz GPTBAYVRVKKMTC-RCZVLFRGSA-N 0 0 381.431 4.493 1 10 GICFRN CO[C@]12C(=C(C3CC3)C1c1cncc3ccccc31)C(=O)c1ccccc1C2=O ZINC000096934686 208331734 /nfs/dbraw/zinc/33/17/34/208331734.db2.gz GPTBAYVRVKKMTC-RDGATRHJSA-N 0 0 381.431 4.493 1 10 GICFRN COc1ccc(-c2cc3c(c(/C=C/N(C)C)n2)C(=O)c2ccccc2C3=O)cc1 ZINC000096934760 208332260 /nfs/dbraw/zinc/33/22/60/208332260.db2.gz YMGFELCLIKYMLE-OUKQBFOZSA-N 0 0 384.435 4.065 1 10 GICFRN O=C(NCc1ccccc1)[C@H]1Nc2ccc(OC(F)(F)F)cc2[C@H]2C=CC[C@@H]21 ZINC000015952426 207068868 /nfs/dbraw/zinc/06/88/68/207068868.db2.gz SPAGGYQRVVFOQX-BXWFABGCSA-N 0 0 388.389 4.355 1 10 GICFRN CC(C)(C)c1ccc(CCNC(=S)N2CCCc3cc(O)c(O)cc3C2)cc1 ZINC000029132678 207358092 /nfs/dbraw/zinc/35/80/92/207358092.db2.gz UGBLONQQBYIEMC-UHFFFAOYSA-N 0 0 398.572 4.261 1 10 GICFRN CO[C@@]12C(=C(C3CC3)C1c1ccc(O)c3ncccc13)C(=O)c1ccccc1C2=O ZINC000096934549 208330059 /nfs/dbraw/zinc/33/00/59/208330059.db2.gz MVOQTAHXMJGIBA-PXDATVDWSA-N 0 0 397.430 4.198 1 10 GICFRN C[C@H]1C(=O)[n+]2c(-c3ccccc3)csc2N(Cc2cccc(Cl)c2)C1=O ZINC000101329894 208389848 /nfs/dbraw/zinc/38/98/48/208389848.db2.gz GREMJGZNJARNRI-CYBMUJFWSA-N 0 0 383.880 4.179 1 10 GICFRN CCOc1ccccc1NC(=S)N1CCN(c2ccc(OC)cc2)[C@H](C)C1 ZINC000033613063 207462084 /nfs/dbraw/zinc/46/20/84/207462084.db2.gz XVPIUCITNXCOQG-MRXNPFEDSA-N 0 0 385.533 4.001 1 10 GICFRN C[C@@H]1C(=O)[n+]2c(-c3ccccc3)csc2N(Cc2cccc(Cl)c2)C1=O ZINC000101329892 208388748 /nfs/dbraw/zinc/38/87/48/208388748.db2.gz GREMJGZNJARNRI-ZDUSSCGKSA-N 0 0 383.880 4.179 1 10 GICFRN COc1cc(OC)c([C@@H]2CC(c3ccc4ccccc4c3O)=NN2)cc1OC ZINC000096938902 208332470 /nfs/dbraw/zinc/33/24/70/208332470.db2.gz UAEDBZVIMWNWFP-SFHVURJKSA-N 0 0 378.428 4.010 1 10 GICFRN Nc1ccc(Cn2c3ccccc3c3c2CN(C(=O)c2ccc(O)cc2)CC3)cc1 ZINC000014946234 207032982 /nfs/dbraw/zinc/03/29/82/207032982.db2.gz LRPNXHZUZLOHJT-UHFFFAOYSA-N 0 0 397.478 4.176 1 10 GICFRN Oc1ccccc1[C@@H]1CC(c2ccc3c(c2)OCO3)=N[C@@H](c2cccc(F)c2)N1 ZINC000053365038 222009443 /nfs/dbraw/zinc/00/94/43/222009443.db2.gz NYBCEKXAQXDDCF-WMZHIEFXSA-N 0 0 390.414 4.483 1 10 GICFRN CC(=O)Nc1cc(NS(=O)(=O)c2c(C)cc(C)cc2C)c2ccccc2c1O ZINC000095872232 222360981 /nfs/dbraw/zinc/36/09/81/222360981.db2.gz JRNNQGNKVKIYRM-UHFFFAOYSA-N 0 0 398.484 4.230 1 10 GICFRN Nc1ccc(Nc2nc(F)nc(-c3c4ccccc4c4n3CCS4)n2)cc1 ZINC000001631755 206387723 /nfs/dbraw/zinc/38/77/23/206387723.db2.gz XVJJTHWRHWWTBX-UHFFFAOYSA-N 0 0 378.436 4.064 1 10 GICFRN Oc1ccc2c(c1O)-c1cccc3c1[C@@H](C2)N(CC(F)(F)C(F)(F)F)CC3 ZINC000027440152 207326180 /nfs/dbraw/zinc/32/61/80/207326180.db2.gz JDUJZJYLYXZGTG-CYBMUJFWSA-N 0 0 385.332 4.418 1 10 GICFRN Cc1c(C)c2c(c(NC(=O)/C=C/c3ccc(O)c(O)c3)c1O)CCC(C)(C)O2 ZINC000028567115 207343253 /nfs/dbraw/zinc/34/32/53/207343253.db2.gz KAOOJUFCGKUZOM-SOFGYWHQSA-N 0 0 383.444 4.176 1 10 GICFRN O=C1NC(=S)NC(=O)C1=Cc1c2cc(Cl)ccc2[nH]c1-c1ccccc1 ZINC000073139398 208033853 /nfs/dbraw/zinc/03/38/53/208033853.db2.gz NKTYXKDVJOPUEB-UHFFFAOYSA-N 0 0 381.844 4.243 1 10 GICFRN Oc1ccccc1[C@H]1CC(c2ccc3c(c2)OCO3)=N[C@@H](c2cccc(F)c2)N1 ZINC000053365037 222009202 /nfs/dbraw/zinc/00/92/02/222009202.db2.gz NYBCEKXAQXDDCF-AUSIDOKSSA-N 0 0 390.414 4.483 1 10 GICFRN O=S(=O)(Nc1ccc(O)c2ncccc12)c1ccc(-c2ccccc2)cc1 ZINC000066111845 211002860 /nfs/dbraw/zinc/00/28/60/211002860.db2.gz OQFSPTGJLFPDPM-UHFFFAOYSA-N 0 0 376.437 4.408 1 10 GICFRN O=S(=O)(Nc1ccc(O)c2ccccc12)c1ccc(OC(F)(F)F)cc1 ZINC000015952486 210180230 /nfs/dbraw/zinc/18/02/30/210180230.db2.gz KECMZASBKJCDSY-UHFFFAOYSA-N 0 0 383.347 4.245 3 10 GICFRN CON(C)C1=NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1 ZINC000013734173 210086104 /nfs/dbraw/zinc/08/61/04/210086104.db2.gz BOYUPSDAYQVTDE-PTNGSMBKSA-N 0 0 376.522 4.451 1 10 GICFRN COc1ccccc1Cn1c2ccc(O)cc2c2c1C(=O)c1ccccc1C2=O ZINC000001662850 209334752 /nfs/dbraw/zinc/33/47/52/209334752.db2.gz CLXZRRMUHNTKOH-UHFFFAOYSA-N 0 0 383.403 4.179 1 10 GICFRN CO[C@@]12C(=C(C3CC3)C1c1cnc3ccccc3c1)C(=O)c1ccccc1C2=O ZINC000096934685 211353600 /nfs/dbraw/zinc/35/36/00/211353600.db2.gz VOAMKHPAWRGBDC-WIOPSUGQSA-N 0 0 381.431 4.493 1 10 GICFRN Oc1ccccc1[C@@H]1C=C(c2ccc3c(c2)OCO3)N[C@@H](c2cccc(F)c2)N1 ZINC000002936915 209398817 /nfs/dbraw/zinc/39/88/17/209398817.db2.gz DCUHKMMUVVQPLV-WMZHIEFXSA-N 0 0 390.414 4.234 1 10 GICFRN CN(C)c1ccc(C=Cc2nc3cc(I)ccc3[nH]2)cc1 ZINC000096270541 211327604 /nfs/dbraw/zinc/32/76/04/211327604.db2.gz WZHAXMVWLBKUOX-BJMVGYQFSA-N 0 0 389.240 4.404 1 10 GICFRN O=C(c1cc2c(s1)CCC2)N1N=C(c2cccnc2)C[C@@H]1c1ccccc1O ZINC000071295962 211043864 /nfs/dbraw/zinc/04/38/64/211043864.db2.gz CGXGKKFHLCFONP-GOSISDBHSA-N 0 0 389.480 4.329 1 10 GICFRN COC(=O)c1ccc(/N=N/N(C)COc2ccc(Br)cc2)cc1 ZINC000018211247 210218870 /nfs/dbraw/zinc/21/88/70/210218870.db2.gz DUPCSPIHKOWLPI-VHEBQXMUSA-N 0 0 378.226 4.203 1 10 GICFRN Cc1c(CN(C)C)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1 ZINC000013762076 210090138 /nfs/dbraw/zinc/09/01/38/210090138.db2.gz IOUKACTYDLOGHU-UHFFFAOYSA-N 0 0 386.492 4.057 1 10 GICFRN CN(C)CCOc1cc2oc3c(c2c2ccccc12)C(=O)c1ccccc1C3=O ZINC000013651668 210076630 /nfs/dbraw/zinc/07/66/30/210076630.db2.gz LAHXMGXCHZGTHV-UHFFFAOYSA-N 0 0 385.419 4.302 1 10 GICFRN CN(C)c1ccc(C=CC(=O)C2C(=O)N(C)[C@@]3(C)C[C@@H]2c2ccccc2O3)cc1 ZINC000013123769 210051349 /nfs/dbraw/zinc/05/13/49/210051349.db2.gz QYGLWSRZYBNNOY-ZKNVBRJYSA-N 0 0 390.483 4.332 1 10 GICFRN CO[C@]12C(=C(C3CC3)C1c1ccc(O)c3ncccc13)C(=O)c1ccccc1C2=O ZINC000096934548 211353488 /nfs/dbraw/zinc/35/34/88/211353488.db2.gz MVOQTAHXMJGIBA-BWKNWUBXSA-N 0 0 397.430 4.198 1 10 GICFRN O=C1c2ccccc2C(=O)C12Nc1ccc(Br)cc1[C@H]1OCCC[C@H]12 ZINC000040867024 210795808 /nfs/dbraw/zinc/79/58/08/210795808.db2.gz JMBFUANNRVERQP-NVXWUHKLSA-N 0 0 398.256 4.160 1 10 GICFRN CO[C@@]12C(=C(C3CC3)C1c1ccc(O)c3ncccc13)C(=O)c1ccccc1C2=O ZINC000096934550 211353427 /nfs/dbraw/zinc/35/34/27/211353427.db2.gz MVOQTAHXMJGIBA-SQJMNOBHSA-N 0 0 397.430 4.198 1 10 GICFRN COc1ccc2[nH]c(CN(C)c3ccc(Cl)cc3)c(CCNC(C)=O)c2c1 ZINC000043020442 210805466 /nfs/dbraw/zinc/80/54/66/210805466.db2.gz CZUCQFZBDAJPKO-UHFFFAOYSA-N 0 0 385.895 4.145 1 10 GICFRN COc1ccc(C[C@H]2CCCCc3c2cc(OC)c(OC)c3OC)c(O)c1O ZINC000040863739 210795783 /nfs/dbraw/zinc/79/57/83/210795783.db2.gz YNRFYXRSFLFHQZ-CYBMUJFWSA-N 0 0 388.460 4.185 1 10 GICFRN O=C1C[C@@H](c2ccc(O)cc2)Oc2cc3oc4cc(O)c(O)cc4c3c(O)c21 ZINC000013358954 209192685 /nfs/dbraw/zinc/19/26/85/209192685.db2.gz DBSPNTHFWOUQFX-HNNXBMFYSA-N 0 0 378.336 4.115 1 10 GICFRN CN(C)c1ccc(/C=C2\SC(=S)N(Cc3nc4ccccc4[nH]3)C2=O)cc1 ZINC000103167724 211421329 /nfs/dbraw/zinc/42/13/29/211421329.db2.gz LWJCBOZMYCKDTO-BOPFTXTBSA-N 0 0 394.525 4.030 1 10 GICFRN CCOc1ccc2c(c1)sc1[n+]2c([O-])c(CC)c(=O)n1CC1CCCCC1 ZINC000100980417 211393651 /nfs/dbraw/zinc/39/36/51/211393651.db2.gz UFBJPODYSKVKAX-INIZCTEOSA-N 0 0 387.525 4.181 1 10 GICFRN CO[C@@]12C(=C(C3CC3)C1c1cnc3ccccc3c1)C(=O)c1ccccc1C2=O ZINC000096934684 211353625 /nfs/dbraw/zinc/35/36/25/211353625.db2.gz VOAMKHPAWRGBDC-RCZVLFRGSA-N 0 0 381.431 4.493 1 10 GICFRN O=c1c2cc(O)c(O)cc2oc2cc(O)cc(OCc3ccc(Cl)cc3)c12 ZINC000072171022 211080019 /nfs/dbraw/zinc/08/00/19/211080019.db2.gz QOHFJYWSBIIJEG-UHFFFAOYSA-N 0 0 384.771 4.295 1 10 GICFRN CNc1ccc2cc(OC)ccc2c1C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000045496347 210826150 /nfs/dbraw/zinc/82/61/50/210826150.db2.gz LSOMULSNADXHBQ-UHFFFAOYSA-N 0 0 381.428 4.147 1 10 GICFRN CN(C)c1ccc(/N=N\c2ccccc2C(=O)OCC(=O)NC2CCCC2)cc1 ZINC000018066158 210213056 /nfs/dbraw/zinc/21/30/56/210213056.db2.gz FIMBLOMPKVYEQI-IZHYLOQSSA-N 0 0 394.475 4.384 1 10 GICFRN O=C1C(=O)c2c(nc3ncnn3c2-c2ccc(Cl)cc2Cl)-c2ccccc21 ZINC000096917768 211351272 /nfs/dbraw/zinc/35/12/72/211351272.db2.gz XAEARJGZPLXUKR-UHFFFAOYSA-N 0 0 395.205 4.144 1 10 GICFRN Cc1cc(/C=c2\sc3nc4ccccc4n3c2=O)c(C)n1-c1ccc(C)cc1 ZINC000008580975 221044655 /nfs/dbraw/zinc/04/46/55/221044655.db2.gz DHKPHKWBWSLFKR-BKUYFWCQSA-N 0 0 385.492 4.173 1 10 GICFRN CCOc1ccccc1N1CC[NH+](Cc2cc(Cl)c3cccnc3c2[O-])CC1 ZINC000084635239 136174961 /nfs/dbraw/zinc/17/49/61/136174961.db2.gz IGBIEHNQYLOTAL-UHFFFAOYSA-N 0 0 397.906 4.315 1 10 GICFRN COc1ccc2c(c1OC)[C@H](CC(C)=O)N(C)c1c-2ccc2cc(O)c(O)cc21 ZINC000028969961 221686714 /nfs/dbraw/zinc/68/67/14/221686714.db2.gz OZFFCUIRRDOAHH-KRWDZBQOSA-N 0 0 393.439 4.405 1 10 biogenic,in-vitro GICFRN O=C(NCc1ccccc1)[C@@H]1Nc2ccc(OC(F)(F)F)cc2[C@H]2C=CC[C@@H]21 ZINC000015952425 221353761 /nfs/dbraw/zinc/35/37/61/221353761.db2.gz SPAGGYQRVVFOQX-TXPKVOOTSA-N 0 0 388.389 4.355 3 10 GICFRN CNc1nc2sc(-c3ccc(N4CC=CCC4)cc3)nc2c2c1ncn2C ZINC000096258298 136185910 /nfs/dbraw/zinc/18/59/10/136185910.db2.gz XOTPQMVSZWZHIW-UHFFFAOYSA-N 0 0 376.489 4.053 1 10 GICFRN Oc1ccccc1[C@H]1CC(c2ccc3c(c2)OCO3)=N[C@H](c2cccc(F)c2)N1 ZINC000053365039 222009901 /nfs/dbraw/zinc/00/99/01/222009901.db2.gz NYBCEKXAQXDDCF-XXBNENTESA-N 0 0 390.414 4.483 1 10 GICFRN O=C(Nc1cccc(C(=O)C(=O)c2ccccn2)c1)c1ccc(C(F)(F)F)cc1 ZINC000066258282 222139529 /nfs/dbraw/zinc/13/95/29/222139529.db2.gz GLCQEOZJIBWSEY-UHFFFAOYSA-N 0 0 398.340 4.418 1 10 GICFRN CCONC1=NC(=O)C(=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1 ZINC000013796258 221289079 /nfs/dbraw/zinc/28/90/79/221289079.db2.gz IXDUROHDYNKQNR-PTNGSMBKSA-N 0 0 376.522 4.499 1 10 GICFRN CN1C[C@@](O)(c2ccc3c(c2)N(C)c2ccccc2S3)O[C@@H]2CCCC[C@@H]21 ZINC000169307100 136197110 /nfs/dbraw/zinc/19/71/10/136197110.db2.gz AKAZQQQRHQNSNR-NBCNXNJRSA-N 0 0 382.529 4.337 1 10 GICFRN CC(C)c1ccc(-c2c3c(nc4[nH]c(=O)[nH]c(=O)c42)-c2ccccc2C3=O)cc1 ZINC000071296741 222180362 /nfs/dbraw/zinc/18/03/62/222180362.db2.gz XOCAHTRZCPTTPY-UHFFFAOYSA-N 0 0 383.407 4.026 1 10 GICFRN COc1cc(-c2ccc3c(c2)NC(=O)C3=Cc2c[nH]c3ncccc23)ccc1O ZINC000014956306 221320847 /nfs/dbraw/zinc/32/08/47/221320847.db2.gz UVEHBAKIUGLPCL-NVMNQCDNSA-N 0 0 383.407 4.437 1 10 GICFRN CN1c2ccc(Br)cc2C(=O)N2CCc3c4ccccc4[nH]c3[C@@H]12 ZINC000095552684 136181860 /nfs/dbraw/zinc/18/18/60/136181860.db2.gz TZMYGKRMGKWNFO-SFHVURJKSA-N 0 0 382.261 4.077 1 10 GICFRN CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH]c3cc(=O)ccc2-3)cc1 ZINC000101269868 222469019 /nfs/dbraw/zinc/46/90/19/222469019.db2.gz SNTCEKJBZMHFOC-UHFFFAOYSA-N 0 0 379.441 4.209 1 10 GICFRN CN1c2ccc(Br)cc2C(=O)N2CCc3c4ccccc4[nH]c3[C@H]12 ZINC000095552683 136181880 /nfs/dbraw/zinc/18/18/80/136181880.db2.gz TZMYGKRMGKWNFO-GOSISDBHSA-N 0 0 382.261 4.077 1 10 GICFRN