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@H](C)CNC(C)(C)C(F)F 379403704 538398764 /nfs/dbraw/zinc/39/87/64/538398764.db2.gz PYHQONWHCTXFJC-QMMMGPOBSA-N 0 1 193.281 3.056 10 0 AGAEMN CCC[C@@H](C)CNC(C)(C)C(F)F 379403703 538398875 /nfs/dbraw/zinc/39/88/75/538398875.db2.gz PYHQONWHCTXFJC-MRVPVSSYSA-N 0 1 193.281 3.056 10 0 AGAEMN CC(C)(C)CCNC(C)(C)C(F)F 388687731 538436315 /nfs/dbraw/zinc/43/63/15/538436315.db2.gz KAYCDRIQZVAQHY-UHFFFAOYSA-N 0 1 193.281 3.056 10 0 AGAEMN Cc1ccc(Nc2ccncc2)cc1C 82714574 756976386 /nfs/dbraw/zinc/97/63/86/756976386.db2.gz PEZRFDIEPBRRDE-UHFFFAOYSA-N 0 1 198.269 3.442 10 0 AGAEMN Cc1cccc(C)c1Nc1ccncc1 82714573 756976968 /nfs/dbraw/zinc/97/69/68/756976968.db2.gz YWARNPSTKWVULI-UHFFFAOYSA-N 0 1 198.269 3.442 10 0 AGAEMN CCCC[C@@H]1CCc2[nH]c(C)nc2C1 76089172 572943788 /nfs/dbraw/zinc/94/37/88/572943788.db2.gz HOVQAKWLNOLDNI-SNVBAGLBSA-N 0 1 192.306 3.013 10 0 AGAEMN CCCC[C@@H]1CCc2nc(C)[nH]c2C1 76089172 572943791 /nfs/dbraw/zinc/94/37/91/572943791.db2.gz HOVQAKWLNOLDNI-SNVBAGLBSA-N 0 1 192.306 3.013 10 0 AGAEMN CC(C)c1c(CN)oc2ccccc12 77068068 573050240 /nfs/dbraw/zinc/05/02/40/573050240.db2.gz QHJQTYFHYUYGFL-UHFFFAOYSA-N 0 1 189.258 3.015 10 0 AGAEMN CCCCc1ccc(NC)c(S)c1 238263838 573065414 /nfs/dbraw/zinc/06/54/14/573065414.db2.gz SJMCNQBCJVSBKN-UHFFFAOYSA-N 0 1 195.331 3.360 10 0 AGAEMN CC[C@@H]1N=C(C)Nc2ccc(C)cc21 238286509 573112416 /nfs/dbraw/zinc/11/24/16/573112416.db2.gz VLEKCTCFUDQFNM-NSHDSACASA-N 0 1 188.274 3.099 10 0 AGAEMN Cc1cccc(-c2[nH]c(C)nc2C)c1 258538246 573146816 /nfs/dbraw/zinc/14/68/16/573146816.db2.gz JIBLSADPSLWBKT-UHFFFAOYSA-N 0 1 186.258 3.002 10 0 AGAEMN C[C@@H]1Cc2[nH]c(=S)sc2[C@H](C)C1 82831982 573219104 /nfs/dbraw/zinc/21/91/04/573219104.db2.gz FSFLTWWKCSDONG-NTSWFWBYSA-N 0 1 199.344 3.118 10 0 AGAEMN C[C@@H]1Cc2[nH]c(=S)sc2[C@@H](C)C1 82831984 573220949 /nfs/dbraw/zinc/22/09/49/573220949.db2.gz FSFLTWWKCSDONG-WDSKDSINSA-N 0 1 199.344 3.118 10 0 AGAEMN C[C@H]1CC[C@@H](C)c2sc(=S)[nH]c21 82859967 573239127 /nfs/dbraw/zinc/23/91/27/573239127.db2.gz SMCATANNVMAXAW-NTSWFWBYSA-N 0 1 199.344 3.433 10 0 AGAEMN C[C@@H]1CC2SC(=S)N=C2[C@H](C)C1 82859972 573240477 /nfs/dbraw/zinc/24/04/77/573240477.db2.gz LLKGPLUPTCGZPD-NTSWFWBYSA-N 0 1 199.344 3.118 10 0 AGAEMN C[C@H]1C[C@@H](C)CC2SC(=S)N=C21 82859975 573240491 /nfs/dbraw/zinc/24/04/91/573240491.db2.gz LLKGPLUPTCGZPD-RITPCOANSA-N 0 1 199.344 3.118 10 0 AGAEMN C[C@@H]1C2=NC(=S)SC2CC[C@H]1C 82859970 573240506 /nfs/dbraw/zinc/24/05/06/573240506.db2.gz ATKIGKWWJWRJIE-RITPCOANSA-N 0 1 199.344 3.118 10 0 AGAEMN C[C@H]1CCC2SC(=S)N=C2[C@@H]1C 82859969 573240917 /nfs/dbraw/zinc/24/09/17/573240917.db2.gz ATKIGKWWJWRJIE-NTSWFWBYSA-N 0 1 199.344 3.118 10 0 AGAEMN C[C@@H]1CCC2SC(=S)N=C2[C@@H]1C 82859968 573241527 /nfs/dbraw/zinc/24/15/27/573241527.db2.gz ATKIGKWWJWRJIE-PHDIDXHHSA-N 0 1 199.344 3.118 10 0 AGAEMN C=Cc1cc(Cl)cc(Cl)c1O 222973690 573261160 /nfs/dbraw/zinc/26/11/60/573261160.db2.gz UHNSYDNODNEEAA-UHFFFAOYSA-N 0 1 189.041 3.342 10 0 AGAEMN CC1=NC(=S)N([C@H](C)C(C)C)C1C 716697983 573297861 /nfs/dbraw/zinc/29/78/61/573297861.db2.gz NETOCWKZBIDQLS-MRVPVSSYSA-N 0 1 198.335 3.006 10 0 AGAEMN CCc1ccc(C)c(S)c1C 238355645 573337366 /nfs/dbraw/zinc/33/73/66/573337366.db2.gz ZSLCSRQKOAYKNZ-UHFFFAOYSA-N 0 1 166.289 3.155 10 0 AGAEMN c1cc(NC2=NCCCCC2)cs1 86456056 573437331 /nfs/dbraw/zinc/43/73/31/573437331.db2.gz BTFJDWCXLWELHO-UHFFFAOYSA-N 0 1 194.303 3.133 10 0 AGAEMN CC[C@H](C)c1ccccc1S 31628710 571954320 /nfs/dbraw/zinc/95/43/20/571954320.db2.gz LYJBNJHMJBVLHD-QMMMGPOBSA-N 0 1 166.289 3.489 10 0 AGAEMN Clc1ccc(CC2=NCCC2)cc1 34111772 572055661 /nfs/dbraw/zinc/05/56/61/572055661.db2.gz LMFPZECRFHSNDT-UHFFFAOYSA-N 0 1 193.677 3.117 10 0 AGAEMN CCCN[C@@H](C(F)F)[C@@H](C)CCC 87689370 572680764 /nfs/dbraw/zinc/68/07/64/572680764.db2.gz KAQJMSMKVGPCPW-DTWKUNHWSA-N 0 1 193.281 3.056 10 0 AGAEMN CC[C@@H]1N=C(C)Nc2c(C)cccc21 238286492 573114897 /nfs/dbraw/zinc/11/48/97/573114897.db2.gz QEXWXCPGYPCJQB-NSHDSACASA-N 0 1 188.274 3.099 10 0 AGAEMN CSC(=N)c1ccc(C(C)C)cc1 258586927 573215099 /nfs/dbraw/zinc/21/50/99/573215099.db2.gz MXDAANAQBJSRNH-UHFFFAOYSA-N 0 1 193.315 3.498 10 0 AGAEMN C[C@H]1Cc2[nH]c(=S)sc2[C@H](C)C1 82831983 573217501 /nfs/dbraw/zinc/21/75/01/573217501.db2.gz FSFLTWWKCSDONG-PHDIDXHHSA-N 0 1 199.344 3.118 10 0 AGAEMN C[C@H]1C[C@@H](C)Cc2[nH]c(=S)sc21 82831985 573217326 /nfs/dbraw/zinc/21/73/26/573217326.db2.gz FSFLTWWKCSDONG-RITPCOANSA-N 0 1 199.344 3.118 10 0 AGAEMN CCc1ccc(C)c(C)c1S 238355232 573336642 /nfs/dbraw/zinc/33/66/42/573336642.db2.gz PQSMWAZPUJYYSY-UHFFFAOYSA-N 0 1 166.289 3.155 10 0 AGAEMN CC1N=C(C2CCC2)SC1=S 259449019 573430447 /nfs/dbraw/zinc/43/04/47/573430447.db2.gz XNAKXCPHQVYKIL-UHFFFAOYSA-N 0 1 185.317 3.008 10 0 AGAEMN Cc1nc(C2CCCCC2)c(C)[nH]1 258767871 573544669 /nfs/dbraw/zinc/54/46/69/573544669.db2.gz SXKSIDCIFMCFKO-UHFFFAOYSA-N 0 1 178.279 3.074 10 0 AGAEMN Cc1nc(C)c(C2CCCCC2)[nH]1 258767871 573544672 /nfs/dbraw/zinc/54/46/72/573544672.db2.gz SXKSIDCIFMCFKO-UHFFFAOYSA-N 0 1 178.279 3.074 10 0 AGAEMN CC1=N[C@H](c2cc(C)c(C)[nH]2)C[C@@H]1C 238460217 573637661 /nfs/dbraw/zinc/63/76/61/573637661.db2.gz DKQWWTGZXSYEGP-UFBFGSQYSA-N 0 1 190.290 3.173 10 0 AGAEMN CC1(C)CCCC2SC(=S)N=C21 86848267 573651443 /nfs/dbraw/zinc/65/14/43/573651443.db2.gz QISJVDWFBCFVEX-UHFFFAOYSA-N 0 1 199.344 3.046 10 0 AGAEMN CCc1ccc(S)cc1CC 122121251 573696810 /nfs/dbraw/zinc/69/68/10/573696810.db2.gz XMBPDCVMWYPZNF-UHFFFAOYSA-N 0 1 166.289 3.100 10 0 AGAEMN CC1=N[C@@H](c2cc(C)c(C)[nH]2)C[C@H]1C 238484081 573704080 /nfs/dbraw/zinc/70/40/80/573704080.db2.gz DKQWWTGZXSYEGP-PRHODGIISA-N 0 1 190.290 3.173 10 0 AGAEMN CCc1ccc2nc(C3CC3)[nH]c2c1 124964294 573725240 /nfs/dbraw/zinc/72/52/40/573725240.db2.gz QJNDWKCRNFTGBG-UHFFFAOYSA-N 0 1 186.258 3.003 10 0 AGAEMN CC[C@H]1CCc2nc(C(C)C)[nH]c2C1 76090589 573763967 /nfs/dbraw/zinc/76/39/67/573763967.db2.gz YHJDYTKIDSLBOD-VIFPVBQESA-N 0 1 192.306 3.048 10 0 AGAEMN CCC[C@@H](C)C[C@@H](NCC)C(F)F 233273362 573809955 /nfs/dbraw/zinc/80/99/55/573809955.db2.gz GNJPQFLFLGCHKJ-RKDXNWHRSA-N 0 1 193.281 3.056 10 0 AGAEMN CCCCCC[C@H](N)c1nccs1 41059828 573829659 /nfs/dbraw/zinc/82/96/59/573829659.db2.gz OXQUONNJBYZAKJ-VIFPVBQESA-N 0 1 198.335 3.113 10 0 AGAEMN CC(C)(C)[C@@H]1CCCCc2[nH]cnc21 238153387 573850874 /nfs/dbraw/zinc/85/08/74/573850874.db2.gz ROGSHVJRIQQWEO-SECBINFHSA-N 0 1 192.306 3.266 10 0 AGAEMN CC(C)c1oc(C2(N)CC2)cc1Cl 215000576 573871268 /nfs/dbraw/zinc/87/12/68/573871268.db2.gz GHMLDGCGXCSPNO-UHFFFAOYSA-N 0 1 199.681 3.004 10 0 AGAEMN CCC1([C@H](N)c2ccco2)CCCC1 87316258 573875661 /nfs/dbraw/zinc/87/56/61/573875661.db2.gz AEJICCMERRCGJM-LLVKDONJSA-N 0 1 193.290 3.250 10 0 AGAEMN CCC1([C@@H](N)c2ccco2)CCCC1 87316260 573877517 /nfs/dbraw/zinc/87/75/17/573877517.db2.gz AEJICCMERRCGJM-NSHDSACASA-N 0 1 193.290 3.250 10 0 AGAEMN CCCNc1ccc(C)cc1S 238247233 574009196 /nfs/dbraw/zinc/00/91/96/574009196.db2.gz CZLXFOJZBOVBPS-UHFFFAOYSA-N 0 1 181.304 3.106 10 0 AGAEMN CC/C=C/CCN1CCC=C(Cl)C1 1171658452 761084233 /nfs/dbraw/zinc/08/42/33/761084233.db2.gz HYKWRUHYAFPVNT-ONEGZZNKSA-N 0 1 199.725 3.171 10 0 AGAEMN CC(C)=CCCN1CCC=C(Cl)C1 1171666799 761084814 /nfs/dbraw/zinc/08/48/14/761084814.db2.gz QEDWOTZDLKOAAN-UHFFFAOYSA-N 0 1 199.725 3.171 10 0 AGAEMN CC/C=C\CCN1CCC=C(Cl)C1 1171658451 761085233 /nfs/dbraw/zinc/08/52/33/761085233.db2.gz HYKWRUHYAFPVNT-ARJAWSKDSA-N 0 1 199.725 3.171 10 0 AGAEMN CCc1nc2cc(C)c(Cl)cc2[nH]1 1250425641 767051213 /nfs/dbraw/zinc/05/12/13/767051213.db2.gz LOKRJBULJOFNBG-UHFFFAOYSA-N 0 1 194.665 3.087 10 0 AGAEMN CC[C@H](C)c1ccc2nc(C)[nH]c2c1 95924006 1169128584 /nfs/dbraw/zinc/12/85/84/1169128584.db2.gz ZTNDATOLCMJXFK-QMMMGPOBSA-N 0 1 188.274 3.385 10 0 AGAEMN CC[C@@H](C)c1ccc2nc(C)[nH]c2c1 95924005 1169129885 /nfs/dbraw/zinc/12/98/85/1169129885.db2.gz ZTNDATOLCMJXFK-MRVPVSSYSA-N 0 1 188.274 3.385 10 0 AGAEMN CCC(CC)n1[nH]c(C(C)C)cc1=O 116397139 1169157334 /nfs/dbraw/zinc/15/73/34/1169157334.db2.gz BVJXXODYPOEOCX-UHFFFAOYSA-N 0 1 196.294 3.073 10 0 AGAEMN Cc1cc(C)c2[nH]c(C3CC3)nc2c1 131111323 1169181706 /nfs/dbraw/zinc/18/17/06/1169181706.db2.gz WXSJGHWJXJSSBL-UHFFFAOYSA-N 0 1 186.258 3.057 10 0 AGAEMN CC(C)CCCCN[C@@H](C)C(F)F 228518803 673970524 /nfs/dbraw/zinc/97/05/24/673970524.db2.gz FKIVAPCKAZVMJD-VIFPVBQESA-N 0 1 193.281 3.056 10 0 AGAEMN CC(C)CCCCN[C@H](C)C(F)F 228518809 673970535 /nfs/dbraw/zinc/97/05/35/673970535.db2.gz FKIVAPCKAZVMJD-SECBINFHSA-N 0 1 193.281 3.056 10 0 AGAEMN CCCc1nc2ccc(C)c(C)c2[nH]1 143436529 1169212371 /nfs/dbraw/zinc/21/23/71/1169212371.db2.gz MLWWSZKEKXMDMU-UHFFFAOYSA-N 0 1 188.274 3.132 10 0 AGAEMN CCCC[C@@H](CCC)NCC(F)F 226034029 1169374991 /nfs/dbraw/zinc/37/49/91/1169374991.db2.gz CUGRLNYMZGIGKL-SECBINFHSA-N 0 1 193.281 3.200 10 0 AGAEMN CCCC[C@H](CCC)NCC(F)F 226034039 1169376061 /nfs/dbraw/zinc/37/60/61/1169376061.db2.gz CUGRLNYMZGIGKL-VIFPVBQESA-N 0 1 193.281 3.200 10 0 AGAEMN Cc1nc2ccc(CC(C)C)cc2[nH]1 230496879 1169399323 /nfs/dbraw/zinc/39/93/23/1169399323.db2.gz JKNXYYRTZSIIPU-UHFFFAOYSA-N 0 1 188.274 3.070 10 0 AGAEMN CCCCCCN1CCC=C(F)C1 308325258 1169548979 /nfs/dbraw/zinc/54/89/79/1169548979.db2.gz DUVRBCASNQRJNT-UHFFFAOYSA-N 0 1 185.286 3.126 10 0 AGAEMN CCCCC[C@@H](CC)NCC(F)F 1258430652 1170062513 /nfs/dbraw/zinc/06/25/13/1170062513.db2.gz RCAHKGFOIQKCCB-SECBINFHSA-N 0 1 193.281 3.200 10 0 AGAEMN CCCCC[C@H](CC)NCC(F)F 1258430653 1170063435 /nfs/dbraw/zinc/06/34/35/1170063435.db2.gz RCAHKGFOIQKCCB-VIFPVBQESA-N 0 1 193.281 3.200 10 0 AGAEMN CCCC[C@H](C)c1n[nH]c(C(C)C)n1 300999132 571676693 /nfs/dbraw/zinc/67/66/93/571676693.db2.gz XQPSDOVWQYNRLJ-VIFPVBQESA-N 0 1 195.310 3.222 10 0 AGAEMN CCCC[C@H](C)c1nnc(C(C)C)[nH]1 300999132 571676694 /nfs/dbraw/zinc/67/66/94/571676694.db2.gz XQPSDOVWQYNRLJ-VIFPVBQESA-N 0 1 195.310 3.222 10 0 AGAEMN CCCC[C@@H](C)c1n[nH]c(C(C)C)n1 300999131 571677935 /nfs/dbraw/zinc/67/79/35/571677935.db2.gz XQPSDOVWQYNRLJ-SECBINFHSA-N 0 1 195.310 3.222 10 0 AGAEMN CCCC[C@@H](C)c1nnc(C(C)C)[nH]1 300999131 571677937 /nfs/dbraw/zinc/67/79/37/571677937.db2.gz XQPSDOVWQYNRLJ-SECBINFHSA-N 0 1 195.310 3.222 10 0 AGAEMN O=C(CO)c1cccc2ccccc12 687801812 571802691 /nfs/dbraw/zinc/80/26/91/571802691.db2.gz CVFBJFWVNGZEGC-WQLSENKSSA-N 0 1 186.210 3.254 10 0 AGAEMN CC1(C)CCCC(C)(C)N1C#P 3957214 571819589 /nfs/dbraw/zinc/81/95/89/571819589.db2.gz JBJSBIXSRNKFPG-UHFFFAOYSA-N 0 1 183.235 3.357 10 0 AGAEMN Cc1cccc2c3c[nH]ccc-3nc12 29062439 571857745 /nfs/dbraw/zinc/85/77/45/571857745.db2.gz GBVZKBJPCWBDLR-UHFFFAOYSA-N 0 1 182.226 3.025 10 0 AGAEMN Cc1cccc2nc3cc[nH]cc-3c12 29062236 571858381 /nfs/dbraw/zinc/85/83/81/571858381.db2.gz MTMBXSVAWSELBN-UHFFFAOYSA-N 0 1 182.226 3.025 10 0 AGAEMN Cc1nc2ccc3sccc3c2[nH]1 6160701 571859433 /nfs/dbraw/zinc/85/94/33/571859433.db2.gz MVHXTTHWQRRVCZ-UHFFFAOYSA-N 0 1 188.255 3.086 10 0 AGAEMN Cc1ccc2c3c[nH]ccc-3nc2c1 29062224 571859442 /nfs/dbraw/zinc/85/94/42/571859442.db2.gz QTWOOHZREJHVJR-UHFFFAOYSA-N 0 1 182.226 3.025 10 0 AGAEMN Cc1cc2c(c(C)n1)CCC(C)(C)C2 205444101 571874814 /nfs/dbraw/zinc/87/48/14/571874814.db2.gz ZCSOFHVEWWANBN-UHFFFAOYSA-N 0 1 189.302 3.213 10 0 AGAEMN Cc1cc2c(c(C)n1)C(C)(C)CCC2 205444086 571874969 /nfs/dbraw/zinc/87/49/69/571874969.db2.gz WTTDCMMUTKAJMG-UHFFFAOYSA-N 0 1 189.302 3.312 10 0 AGAEMN CCCC[C@H](CC)C[C@H](N)C(F)F 300040334 571881703 /nfs/dbraw/zinc/88/17/03/571881703.db2.gz IXVQEDXNGANJIL-IUCAKERBSA-N 0 1 193.281 3.185 10 0 AGAEMN CCCC[C@H](CC)C[C@@H](N)C(F)F 300040333 571883859 /nfs/dbraw/zinc/88/38/59/571883859.db2.gz IXVQEDXNGANJIL-DTWKUNHWSA-N 0 1 193.281 3.185 10 0 AGAEMN CC[C@@H](C)c1cc(C(C)C)n[nH]1 39104070 571889024 /nfs/dbraw/zinc/88/90/24/571889024.db2.gz LGBXQGUVHJRHAL-MRVPVSSYSA-N 0 1 166.268 3.047 10 0 AGAEMN CC[C@H](C)c1cc(C(C)C)n[nH]1 39104071 571890097 /nfs/dbraw/zinc/89/00/97/571890097.db2.gz LGBXQGUVHJRHAL-QMMMGPOBSA-N 0 1 166.268 3.047 10 0 AGAEMN CCCc1[nH]nc2c1CCC2 39133964 571899067 /nfs/dbraw/zinc/89/90/67/571899067.db2.gz AZWQSMZBSYKBEP-VIFPVBQESA-N 0 1 150.225 3.059 10 0 AGAEMN CCCc1[nH]nc2c1CCC2 39133965 571901657 /nfs/dbraw/zinc/90/16/57/571901657.db2.gz AZWQSMZBSYKBEP-SECBINFHSA-N 0 1 150.225 3.059 10 0 AGAEMN CCCSC(=N)Nc1ccccc1 39253123 571917304 /nfs/dbraw/zinc/91/73/04/571917304.db2.gz TVUXEYRSIIGDCN-UHFFFAOYSA-N 0 1 194.303 3.176 10 0 AGAEMN Cc1ccc2ccc3nc[nH]c3c2c1 39256516 571917761 /nfs/dbraw/zinc/91/77/61/571917761.db2.gz JTSMIMFODHIWMR-UHFFFAOYSA-N 0 1 182.226 3.025 10 0 AGAEMN CCCC(=O)c1ccc(O)cc1Cl 39382506 571923332 /nfs/dbraw/zinc/92/33/32/571923332.db2.gz JHXOVCGVUBEMKM-UHFFFAOYSA-N 0 1 198.649 3.028 10 0 AGAEMN Cc1ccccc1Nc1ccncc1 39394842 571927659 /nfs/dbraw/zinc/92/76/59/571927659.db2.gz ORXJZZOILSGPBS-UHFFFAOYSA-N 0 1 184.242 3.134 10 0 AGAEMN Cc1cccc(Nc2ccncc2)c1 39394840 571927839 /nfs/dbraw/zinc/92/78/39/571927839.db2.gz LDETWSQJUZFMDA-UHFFFAOYSA-N 0 1 184.242 3.134 10 0 AGAEMN CCCCNc1ccccc1S 39644485 571935682 /nfs/dbraw/zinc/93/56/82/571935682.db2.gz CZPPYXWGJHXJSX-UHFFFAOYSA-N 0 1 181.304 3.187 10 0 AGAEMN CCC(C)(C)CCc1ccnc(N)c1 713142077 571943114 /nfs/dbraw/zinc/94/31/14/571943114.db2.gz UYSCTRGCSIQJML-UHFFFAOYSA-N 0 1 192.306 3.033 10 0 AGAEMN CC[C@@H](C)c1ccccc1S 31628708 571954701 /nfs/dbraw/zinc/95/47/01/571954701.db2.gz LYJBNJHMJBVLHD-MRVPVSSYSA-N 0 1 166.289 3.489 10 0 AGAEMN CCO[P@@H](=O)CC1CCCCC1 114126957 572005330 /nfs/dbraw/zinc/00/53/30/572005330.db2.gz HCKHQTAWNJRNSN-UHFFFAOYSA-N 0 1 190.223 3.078 10 0 AGAEMN c1ccc(-c2cccc3nc[nH]c23)cc1 34091469 572055358 /nfs/dbraw/zinc/05/53/58/572055358.db2.gz DTWJJSICXFENKC-UHFFFAOYSA-N 0 1 194.237 3.230 10 0 AGAEMN Cc1cc(S)cc(C(C)(C)C)c1N 34529956 572090938 /nfs/dbraw/zinc/09/09/38/572090938.db2.gz FCCOPNXQLZBXHZ-UHFFFAOYSA-N 0 1 195.331 3.163 10 0 AGAEMN CCc1[nH]cnc1CC1CCCCC1 196196039 572121421 /nfs/dbraw/zinc/12/14/21/572121421.db2.gz OHUNPOJFFWYYBZ-UHFFFAOYSA-N 0 1 192.306 3.095 10 0 AGAEMN CCCCCCc1c(C)ccnc1N 69942662 572159962 /nfs/dbraw/zinc/15/99/62/572159962.db2.gz KYVKBVLLYDVYQP-UHFFFAOYSA-N 0 1 192.306 3.095 10 0 AGAEMN CCC[C@H](C)CCc1ccnc(N)c1 69942561 572160608 /nfs/dbraw/zinc/16/06/08/572160608.db2.gz UCSUNAVMPDVQBV-JTQLQIEISA-N 0 1 192.306 3.033 10 0 AGAEMN CCC[C@@H](C)CCc1ccnc(N)c1 69942560 572160617 /nfs/dbraw/zinc/16/06/17/572160617.db2.gz UCSUNAVMPDVQBV-SNVBAGLBSA-N 0 1 192.306 3.033 10 0 AGAEMN CC(C)(C)CCCc1ccnc(N)c1 69942520 572160859 /nfs/dbraw/zinc/16/08/59/572160859.db2.gz SKLYPLWIZDCVGJ-UHFFFAOYSA-N 0 1 192.306 3.033 10 0 AGAEMN CCCCCCc1cc(C)cnc1N 69943187 572162405 /nfs/dbraw/zinc/16/24/05/572162405.db2.gz YJXMMUNCOBYTRQ-UHFFFAOYSA-N 0 1 192.306 3.095 10 0 AGAEMN Cc1cccc2nc(-c3ccco3)[nH]c12 70234978 572203695 /nfs/dbraw/zinc/20/36/95/572203695.db2.gz JKILJLJVYYELDG-UHFFFAOYSA-N 0 1 198.225 3.131 10 0 AGAEMN Cc1ccc2nc(-c3ccoc3)[nH]c2c1 41043066 572212829 /nfs/dbraw/zinc/21/28/29/572212829.db2.gz QISUMNSFSCXXQZ-UHFFFAOYSA-N 0 1 198.225 3.131 10 0 AGAEMN Cc1ccc(Nc2ccncc2)cc1 39394838 572340667 /nfs/dbraw/zinc/34/06/67/572340667.db2.gz ZSXROZJCZPQNFR-UHFFFAOYSA-N 0 1 184.242 3.134 10 0 AGAEMN CCSC(=N)Nc1ccccc1C 141059411 572379049 /nfs/dbraw/zinc/37/90/49/572379049.db2.gz LWQBVBGNOKWTNZ-UHFFFAOYSA-N 0 1 194.303 3.095 10 0 AGAEMN NCc1cc2ccc3ccccc3c2o1 83820147 572427015 /nfs/dbraw/zinc/42/70/15/572427015.db2.gz DKMVQPQPUSDEDV-UHFFFAOYSA-N 0 1 197.237 3.045 10 0 AGAEMN CC1=CCN=C(Nc2ccccc2)C=C1 238258298 572469745 /nfs/dbraw/zinc/46/97/45/572469745.db2.gz GGOBXZYDGZDFHI-UHFFFAOYSA-N 0 1 198.269 3.013 10 0 AGAEMN CCC[C@@H](CC(C)C)c1nc(C)n[nH]1 308051453 572514320 /nfs/dbraw/zinc/51/43/20/572514320.db2.gz DEWDIJHFHYIGIZ-JTQLQIEISA-N 0 1 195.310 3.043 10 0 AGAEMN CCC[C@@H](CC(C)C)c1nnc(C)[nH]1 308051453 572514323 /nfs/dbraw/zinc/51/43/23/572514323.db2.gz DEWDIJHFHYIGIZ-JTQLQIEISA-N 0 1 195.310 3.043 10 0 AGAEMN CCC[C@H](CC(C)C)c1nc(C)n[nH]1 308051454 572515385 /nfs/dbraw/zinc/51/53/85/572515385.db2.gz DEWDIJHFHYIGIZ-SNVBAGLBSA-N 0 1 195.310 3.043 10 0 AGAEMN CCC[C@H](CC(C)C)c1nnc(C)[nH]1 308051454 572515391 /nfs/dbraw/zinc/51/53/91/572515391.db2.gz DEWDIJHFHYIGIZ-SNVBAGLBSA-N 0 1 195.310 3.043 10 0 AGAEMN CC[C@H](C)c1[nH]cnc1[C@H](C)CC 238283049 572517281 /nfs/dbraw/zinc/51/72/81/572517281.db2.gz PNTRTBITKJFYEF-DTORHVGOSA-N 0 1 180.295 3.437 10 0 AGAEMN CN[C@H](C=C(C)C)c1ccoc1Cl 234479016 572565729 /nfs/dbraw/zinc/56/57/29/572565729.db2.gz AVGMTJOUQYREKY-SECBINFHSA-N 0 1 199.681 3.160 10 0 AGAEMN Cc1cnc(N)c(C2CCCCC2)c1 69943218 572613436 /nfs/dbraw/zinc/61/34/36/572613436.db2.gz RSBGJECGUDOIKM-UHFFFAOYSA-N 0 1 190.290 3.020 10 0 AGAEMN CC[C@H](C)c1nc2ccc(F)cc2[nH]1 70235031 572668828 /nfs/dbraw/zinc/66/88/28/572668828.db2.gz FAUHZHRBSKMZAY-ZETCQYMHSA-N 0 1 192.237 3.216 10 0 AGAEMN CC[C@@H](C)c1nc2ccc(F)cc2[nH]1 70235029 572669913 /nfs/dbraw/zinc/66/99/13/572669913.db2.gz FAUHZHRBSKMZAY-SSDOTTSWSA-N 0 1 192.237 3.216 10 0 AGAEMN CCCN[C@@H](CC(C)(C)C)C(F)F 87687585 572678478 /nfs/dbraw/zinc/67/84/78/572678478.db2.gz SSVCLYNJSPSYAL-QMMMGPOBSA-N 0 1 193.281 3.056 10 0 AGAEMN CC[C@H](C)C[C@](CC)(NC)C(F)F 87688688 572680224 /nfs/dbraw/zinc/68/02/24/572680224.db2.gz CGPBGWGIZXFRCR-WPRPVWTQSA-N 0 1 193.281 3.056 10 0 AGAEMN CCCCCC[C@](C)(NC)C(F)F 87688710 572680357 /nfs/dbraw/zinc/68/03/57/572680357.db2.gz SBEHSYNBCJQYLA-JTQLQIEISA-N 0 1 193.281 3.200 10 0 AGAEMN CCN[C@](C)(CCC(C)C)C(F)F 87689155 572680414 /nfs/dbraw/zinc/68/04/14/572680414.db2.gz UUDUKEUDGQNRIW-SNVBAGLBSA-N 0 1 193.281 3.056 10 0 AGAEMN CC[C@@H](C)C[C@@](CC)(NC)C(F)F 87688689 572681179 /nfs/dbraw/zinc/68/11/79/572681179.db2.gz CGPBGWGIZXFRCR-PSASIEDQSA-N 0 1 193.281 3.056 10 0 AGAEMN CCCN[C@](C)(C(F)F)[C@@H](C)CC 87689371 572681362 /nfs/dbraw/zinc/68/13/62/572681362.db2.gz LJUZPBRLVNLNRQ-WPRPVWTQSA-N 0 1 193.281 3.056 10 0 AGAEMN CCCC(CCC)(NCC)C(F)F 87689152 572681398 /nfs/dbraw/zinc/68/13/98/572681398.db2.gz IGOBTTKFJCBRDK-UHFFFAOYSA-N 0 1 193.281 3.200 10 0 AGAEMN CCCN[C@H](C(F)F)C(CC)CC 87689415 572681454 /nfs/dbraw/zinc/68/14/54/572681454.db2.gz YBSARLWDKYBYOF-VIFPVBQESA-N 0 1 193.281 3.056 10 0 AGAEMN CC[C@H](C)C[C@@](CC)(NC)C(F)F 87688690 572681518 /nfs/dbraw/zinc/68/15/18/572681518.db2.gz CGPBGWGIZXFRCR-WCBMZHEXSA-N 0 1 193.281 3.056 10 0 AGAEMN CCCCCC[C@@H](NCC)C(F)F 87689060 572681568 /nfs/dbraw/zinc/68/15/68/572681568.db2.gz IPJOVKZYFHJEJR-SECBINFHSA-N 0 1 193.281 3.200 10 0 AGAEMN CCN[C@@](C)(CCC(C)C)C(F)F 87689154 572681587 /nfs/dbraw/zinc/68/15/87/572681587.db2.gz UUDUKEUDGQNRIW-JTQLQIEISA-N 0 1 193.281 3.056 10 0 AGAEMN CCCCC[C@@](C)(NCC)C(F)F 87688937 572681617 /nfs/dbraw/zinc/68/16/17/572681617.db2.gz KGELCGNAEZYPNI-SNVBAGLBSA-N 0 1 193.281 3.200 10 0 AGAEMN CCCCC[C@@H](NCCC)C(F)F 87689414 572681683 /nfs/dbraw/zinc/68/16/83/572681683.db2.gz LTWXQWYRJNWMBF-SECBINFHSA-N 0 1 193.281 3.200 10 0 AGAEMN CCCN[C@](C)(CC(C)C)C(F)F 87689483 572681713 /nfs/dbraw/zinc/68/17/13/572681713.db2.gz NIHQCSSFUGSNFR-SNVBAGLBSA-N 0 1 193.281 3.056 10 0 AGAEMN CCCN[C@@H](C(F)F)[C@H](C)CCC 87689369 572681737 /nfs/dbraw/zinc/68/17/37/572681737.db2.gz KAQJMSMKVGPCPW-RKDXNWHRSA-N 0 1 193.281 3.056 10 0 AGAEMN CCCCCC[C@@](C)(NC)C(F)F 87688711 572682084 /nfs/dbraw/zinc/68/20/84/572682084.db2.gz SBEHSYNBCJQYLA-SNVBAGLBSA-N 0 1 193.281 3.200 10 0 AGAEMN CC[C@@H](C)C[C@](CC)(NC)C(F)F 87688687 572682098 /nfs/dbraw/zinc/68/20/98/572682098.db2.gz CGPBGWGIZXFRCR-SCZZXKLOSA-N 0 1 193.281 3.056 10 0 AGAEMN CCCN[C@@](C)(C(F)F)[C@H](C)CC 87689374 572682118 /nfs/dbraw/zinc/68/21/18/572682118.db2.gz LJUZPBRLVNLNRQ-PSASIEDQSA-N 0 1 193.281 3.056 10 0 AGAEMN CCCN[C@](C)(C(F)F)[C@H](C)CC 87689373 572682139 /nfs/dbraw/zinc/68/21/39/572682139.db2.gz LJUZPBRLVNLNRQ-SCZZXKLOSA-N 0 1 193.281 3.056 10 0 AGAEMN CCCCCC[C@H](NCC)C(F)F 87689059 572682595 /nfs/dbraw/zinc/68/25/95/572682595.db2.gz IPJOVKZYFHJEJR-VIFPVBQESA-N 0 1 193.281 3.200 10 0 AGAEMN CCCN[C@H](C(F)F)[C@H](C)CCC 87689367 572682633 /nfs/dbraw/zinc/68/26/33/572682633.db2.gz KAQJMSMKVGPCPW-BDAKNGLRSA-N 0 1 193.281 3.056 10 0 AGAEMN CCCC[C@](CC)(NCC)C(F)F 87689125 572682688 /nfs/dbraw/zinc/68/26/88/572682688.db2.gz ZUSRIOQOEYUBFU-JTQLQIEISA-N 0 1 193.281 3.200 10 0 AGAEMN CCCC[C@@](CC)(NCC)C(F)F 87689126 572682801 /nfs/dbraw/zinc/68/28/01/572682801.db2.gz ZUSRIOQOEYUBFU-SNVBAGLBSA-N 0 1 193.281 3.200 10 0 AGAEMN CCCCC[C@](C)(NCC)C(F)F 87688936 572682818 /nfs/dbraw/zinc/68/28/18/572682818.db2.gz KGELCGNAEZYPNI-JTQLQIEISA-N 0 1 193.281 3.200 10 0 AGAEMN CCCN[C@@](C)(CC(C)C)C(F)F 87689482 572682939 /nfs/dbraw/zinc/68/29/39/572682939.db2.gz NIHQCSSFUGSNFR-JTQLQIEISA-N 0 1 193.281 3.056 10 0 AGAEMN CCCCC[C@H](NCCC)C(F)F 87689413 572683031 /nfs/dbraw/zinc/68/30/31/572683031.db2.gz LTWXQWYRJNWMBF-VIFPVBQESA-N 0 1 193.281 3.200 10 0 AGAEMN CCCN[C@H](C(F)F)[C@@H](C)CCC 87689368 572683191 /nfs/dbraw/zinc/68/31/91/572683191.db2.gz KAQJMSMKVGPCPW-IUCAKERBSA-N 0 1 193.281 3.056 10 0 AGAEMN CCCN[C@@H](C(F)F)C(CC)CC 87689416 572683222 /nfs/dbraw/zinc/68/32/22/572683222.db2.gz YBSARLWDKYBYOF-SECBINFHSA-N 0 1 193.281 3.056 10 0 AGAEMN CCCN[C@@](C)(C(F)F)[C@@H](C)CC 87689372 572683368 /nfs/dbraw/zinc/68/33/68/572683368.db2.gz LJUZPBRLVNLNRQ-WCBMZHEXSA-N 0 1 193.281 3.056 10 0 AGAEMN CC[C@H](C)C[C@H](C)N[C@H](C)C(F)F 299894861 572683760 /nfs/dbraw/zinc/68/37/60/572683760.db2.gz BJKCAIAYCUADKZ-XHNCKOQMSA-N 0 1 193.281 3.054 10 0 AGAEMN CC[C@H](C)C[C@@H](C)N[C@H](C)C(F)F 299894860 572683889 /nfs/dbraw/zinc/68/38/89/572683889.db2.gz BJKCAIAYCUADKZ-DJLDLDEBSA-N 0 1 193.281 3.054 10 0 AGAEMN CCCC/C=C\CNCc1ccco1 214781472 572829727 /nfs/dbraw/zinc/82/97/27/572829727.db2.gz LIKJMFQVBCBLCW-WAYWQWQTSA-N 0 1 193.290 3.116 10 0 AGAEMN CCCC/C=C/CNCc1ccco1 214781514 572875693 /nfs/dbraw/zinc/87/56/93/572875693.db2.gz LIKJMFQVBCBLCW-AATRIKPKSA-N 0 1 193.290 3.116 10 0 AGAEMN Cc1ccc([C@H](N)C2=CCCCC2)o1 50325510 572877336 /nfs/dbraw/zinc/87/73/36/572877336.db2.gz CTFCNNGLGBFSKP-GFCCVEGCSA-N 0 1 191.274 3.088 10 0 AGAEMN Cc1ccc([C@@H](N)C2=CCCCC2)o1 50325512 572878420 /nfs/dbraw/zinc/87/84/20/572878420.db2.gz CTFCNNGLGBFSKP-LBPRGKRZSA-N 0 1 191.274 3.088 10 0 AGAEMN C/C(=C/Cl)CN[C@@H](C)c1ccco1 308158798 572881931 /nfs/dbraw/zinc/88/19/31/572881931.db2.gz VJKKEXRSYJDJJQ-XZLDQRQTSA-N 0 1 199.681 3.073 10 0 AGAEMN CN[C@](C)(CCC(C)(C)C)C(F)F 308205510 572935861 /nfs/dbraw/zinc/93/58/61/572935861.db2.gz YPMYXYUUQIFUFL-SNVBAGLBSA-N 0 1 193.281 3.056 10 0 AGAEMN CN[C@@](C)(CCC(C)(C)C)C(F)F 308205509 572936575 /nfs/dbraw/zinc/93/65/75/572936575.db2.gz YPMYXYUUQIFUFL-JTQLQIEISA-N 0 1 193.281 3.056 10 0 AGAEMN C=Cc1cnccc1Nc1ccccc1 238133306 572940925 /nfs/dbraw/zinc/94/09/25/572940925.db2.gz CGUQPRQVUYCUSW-UHFFFAOYSA-N 0 1 196.253 3.468 10 0 AGAEMN CCCC[C@H]1CCc2[nH]c(C)nc2C1 76089176 572944414 /nfs/dbraw/zinc/94/44/14/572944414.db2.gz HOVQAKWLNOLDNI-JTQLQIEISA-N 0 1 192.306 3.013 10 0 AGAEMN CCCC[C@H]1CCc2nc(C)[nH]c2C1 76089176 572944418 /nfs/dbraw/zinc/94/44/18/572944418.db2.gz HOVQAKWLNOLDNI-JTQLQIEISA-N 0 1 192.306 3.013 10 0 AGAEMN Cc1ccccc1SCNC(C)C 238176701 572968456 /nfs/dbraw/zinc/96/84/56/572968456.db2.gz CQLAYBIDGUVGTI-UHFFFAOYSA-N 0 1 195.331 3.043 10 0 AGAEMN CNCSc1ccc(C(C)C)cc1 259315811 573038854 /nfs/dbraw/zinc/03/88/54/573038854.db2.gz VSEGTTSIWVDUGS-UHFFFAOYSA-N 0 1 195.331 3.079 10 0 AGAEMN CC(C)C(C)(C)SCc1cnc[nH]1 308248954 573050500 /nfs/dbraw/zinc/05/05/00/573050500.db2.gz GUERAHFCRHUCOZ-UHFFFAOYSA-N 0 1 198.335 3.078 10 0 AGAEMN CC(C)c1cc(N)c2sccc2n1 85535324 573067975 /nfs/dbraw/zinc/06/79/75/573067975.db2.gz LHPYKWOCMOZMFY-UHFFFAOYSA-N 0 1 192.287 3.002 10 0 AGAEMN CCNc1cc(C)nc2ccsc12 85535308 573071081 /nfs/dbraw/zinc/07/10/81/573071081.db2.gz SEZQUPIVTCZJSM-UHFFFAOYSA-N 0 1 192.287 3.037 10 0 AGAEMN CCC(CC)CCc1ccnc(N)c1 128570771 573075987 /nfs/dbraw/zinc/07/59/87/573075987.db2.gz QBKFJDZWXOWCNG-UHFFFAOYSA-N 0 1 192.306 3.033 10 0 AGAEMN CC[C@H]1N=C(C)Nc2ccc(C)cc21 238270201 573078819 /nfs/dbraw/zinc/07/88/19/573078819.db2.gz VLEKCTCFUDQFNM-LLVKDONJSA-N 0 1 188.274 3.099 10 0 AGAEMN CC[C@H]1N=C(C)Nc2c(C)cccc21 238270186 573079113 /nfs/dbraw/zinc/07/91/13/573079113.db2.gz QEXWXCPGYPCJQB-LLVKDONJSA-N 0 1 188.274 3.099 10 0 AGAEMN CCc1cccc(S)c1CC 114895757 573138454 /nfs/dbraw/zinc/13/84/54/573138454.db2.gz HBYOVFCGTGUJMH-UHFFFAOYSA-N 0 1 166.289 3.100 10 0 AGAEMN CC(C)C1=NC(=O)SC1C(C)C 257961037 573182856 /nfs/dbraw/zinc/18/28/56/573182856.db2.gz XJUOLSJULLXEIR-UHFFFAOYSA-N 0 1 185.292 3.096 10 0 AGAEMN c1ccc(-c2ccc3cncn3c2)cc1 259366797 573196481 /nfs/dbraw/zinc/19/64/81/573196481.db2.gz ZULMQWXZTLIXSR-UHFFFAOYSA-N 0 1 194.237 3.001 10 0 AGAEMN CC(C)CCNC(C)(C)C(C)(F)F 405929387 573202151 /nfs/dbraw/zinc/20/21/51/573202151.db2.gz LHZLYRKQDKICHM-UHFFFAOYSA-N 0 1 193.281 3.056 10 0 AGAEMN CCc1nc2c(C)cc(C)c(C)c2[nH]1 238308739 573218828 /nfs/dbraw/zinc/21/88/28/573218828.db2.gz SPXONEYQWPROGK-UHFFFAOYSA-N 0 1 188.274 3.051 10 0 AGAEMN CCc1nc2c(C)c(C)cc(C)c2[nH]1 238308739 573218832 /nfs/dbraw/zinc/21/88/32/573218832.db2.gz SPXONEYQWPROGK-UHFFFAOYSA-N 0 1 188.274 3.051 10 0 AGAEMN C[C@H]1CC[C@H](C)c2sc(=S)[nH]c21 82859965 573240033 /nfs/dbraw/zinc/24/00/33/573240033.db2.gz SMCATANNVMAXAW-WDSKDSINSA-N 0 1 199.344 3.433 10 0 AGAEMN C[C@@H]1CC[C@@H](C)c2sc(=S)[nH]c21 82859966 573240096 /nfs/dbraw/zinc/24/00/96/573240096.db2.gz SMCATANNVMAXAW-PHDIDXHHSA-N 0 1 199.344 3.433 10 0 AGAEMN C[C@H]1CCC2SC(=S)N=C2[C@H]1C 82859971 573240330 /nfs/dbraw/zinc/24/03/30/573240330.db2.gz ATKIGKWWJWRJIE-WDSKDSINSA-N 0 1 199.344 3.118 10 0 AGAEMN CCC(F)(F)c1ccc2nc[nH]c2c1 259055323 573255249 /nfs/dbraw/zinc/25/52/49/573255249.db2.gz VXKOZNCNGQQVIN-UHFFFAOYSA-N 0 1 196.200 3.065 10 0 AGAEMN C1=Cc2cc3nc[nH]c3c3cccc1c23 200050296 573255828 /nfs/dbraw/zinc/25/58/28/573255828.db2.gz FNURZQJWZORQGE-UHFFFAOYSA-N 0 1 192.221 3.200 10 0 AGAEMN CCc1cc(C)c(C)c(S)c1 238319304 573256129 /nfs/dbraw/zinc/25/61/29/573256129.db2.gz FBOATVXECUXWIU-UHFFFAOYSA-N 0 1 166.289 3.155 10 0 AGAEMN CC(C)c1ncc2cc(Cl)ccn12 258001572 573299931 /nfs/dbraw/zinc/29/99/31/573299931.db2.gz BAYLZEASQZKDMA-UHFFFAOYSA-N 0 1 194.665 3.111 10 0 AGAEMN CC1=NC(=S)N([C@@H](C)C(C)C)C1C 716697985 573300414 /nfs/dbraw/zinc/30/04/14/573300414.db2.gz NETOCWKZBIDQLS-QMMMGPOBSA-N 0 1 198.335 3.006 10 0 AGAEMN CCCC(CCC)c1nc(CC)n[nH]1 132950311 573367185 /nfs/dbraw/zinc/36/71/85/573367185.db2.gz YHAFCUFPWSCGKZ-UHFFFAOYSA-N 0 1 195.310 3.051 10 0 AGAEMN CCCC(CCC)c1nnc(CC)[nH]1 132950311 573367190 /nfs/dbraw/zinc/36/71/90/573367190.db2.gz YHAFCUFPWSCGKZ-UHFFFAOYSA-N 0 1 195.310 3.051 10 0 AGAEMN CC(C)(C)C1CCC(OC=N)CC1 39090106 573403328 /nfs/dbraw/zinc/40/33/28/573403328.db2.gz KEVSKBXEOYJEPJ-UHFFFAOYSA-N 0 1 183.295 3.215 10 0 AGAEMN CNC(C)(C)Sc1ccc(C)cc1 259110768 573509904 /nfs/dbraw/zinc/50/99/04/573509904.db2.gz AVIYQDZXXGFLDX-UHFFFAOYSA-N 0 1 195.331 3.043 10 0 AGAEMN Cc1c2ccoc2c(O)c2ccoc12 259486476 573517462 /nfs/dbraw/zinc/51/74/62/573517462.db2.gz XQSZNXOALCWGKL-UHFFFAOYSA-N 0 1 188.182 3.193 10 0 AGAEMN Cc1[nH]c(Cl)nc1C1CCCCC1 258750120 573524493 /nfs/dbraw/zinc/52/44/93/573524493.db2.gz RDNSKGDTGPXLHI-UHFFFAOYSA-N 0 1 198.697 3.419 10 0 AGAEMN C/C=C/c1c(N)nc(C)c2ccccc12 308615413 573538538 /nfs/dbraw/zinc/53/85/38/573538538.db2.gz SBZNXYHMDQGMFX-ZZXKWVIFSA-N 0 1 198.269 3.159 10 0 AGAEMN Cc1nc(Cl)[nH]c1-c1ccccc1 78591706 573540120 /nfs/dbraw/zinc/54/01/20/573540120.db2.gz ONCQJLHEAVCLIJ-UHFFFAOYSA-N 0 1 192.649 3.039 10 0 AGAEMN Cc1nc(C)c(-c2ccccc2C)[nH]1 258792030 573579128 /nfs/dbraw/zinc/57/91/28/573579128.db2.gz VVKJQTIJZYRBIC-UHFFFAOYSA-N 0 1 186.258 3.002 10 0 AGAEMN Cc1cccc(SCNC(C)C)c1 259123376 573605410 /nfs/dbraw/zinc/60/54/10/573605410.db2.gz CDDUSJQKESOCSO-UHFFFAOYSA-N 0 1 195.331 3.043 10 0 AGAEMN CNC(C)(C)Sc1cccc(C)c1 259125965 573612565 /nfs/dbraw/zinc/61/25/65/573612565.db2.gz CMDOSBPXPGFVEM-UHFFFAOYSA-N 0 1 195.331 3.043 10 0 AGAEMN CC1=N[C@H](c2cc(C)c(C)[nH]2)C[C@H]1C 238471118 573654031 /nfs/dbraw/zinc/65/40/31/573654031.db2.gz DKQWWTGZXSYEGP-PELKAZGASA-N 0 1 190.290 3.173 10 0 AGAEMN C[C@@H](NCC=C1CCC1)c1ccco1 308668705 573683945 /nfs/dbraw/zinc/68/39/45/573683945.db2.gz UMINMEDEECZFOT-SNVBAGLBSA-N 0 1 191.274 3.041 10 0 AGAEMN C[C@H](NCC=C1CCC1)c1ccco1 308668699 573683451 /nfs/dbraw/zinc/68/34/51/573683451.db2.gz UMINMEDEECZFOT-JTQLQIEISA-N 0 1 191.274 3.041 10 0 AGAEMN Cc1ccc(-c2[nH]cnc2C)c(C)c1 238479457 573688345 /nfs/dbraw/zinc/68/83/45/573688345.db2.gz CIAQYNRQAPDMFB-UHFFFAOYSA-N 0 1 186.258 3.002 10 0 AGAEMN Cc1ccc2nc3s[nH]cc-3c2c1 238494022 573720152 /nfs/dbraw/zinc/72/01/52/573720152.db2.gz CJHDQFMYBUFCQO-UHFFFAOYSA-N 0 1 188.255 3.086 10 0 AGAEMN CC(C)(C)[C@H]1CCCCc2[nH]cnc21 238090851 573760749 /nfs/dbraw/zinc/76/07/49/573760749.db2.gz ROGSHVJRIQQWEO-VIFPVBQESA-N 0 1 192.306 3.266 10 0 AGAEMN CC[C@@H]1CCc2nc(C(C)C)[nH]c2C1 76090586 573763564 /nfs/dbraw/zinc/76/35/64/573763564.db2.gz YHJDYTKIDSLBOD-SECBINFHSA-N 0 1 192.306 3.048 10 0 AGAEMN CC1N=C(C2CCCC2)SC1=S 259179809 573775808 /nfs/dbraw/zinc/77/58/08/573775808.db2.gz GFAZQPHEJXHOGG-UHFFFAOYSA-N 0 1 199.344 3.398 10 0 AGAEMN Cc1cc2ccccc2c2[nH]cnc12 238512069 573779538 /nfs/dbraw/zinc/77/95/38/573779538.db2.gz ATPXQSGMSDFRGL-UHFFFAOYSA-N 0 1 182.226 3.025 10 0 AGAEMN CCc1ccc([C@@H](C=C(C)C)NC)o1 131184031 573779881 /nfs/dbraw/zinc/77/98/81/573779881.db2.gz WTUFMBDJWYIXBK-LLVKDONJSA-N 0 1 193.290 3.069 10 0 AGAEMN CCc1ccc([C@H](C=C(C)C)NC)o1 131184222 573780355 /nfs/dbraw/zinc/78/03/55/573780355.db2.gz WTUFMBDJWYIXBK-NSHDSACASA-N 0 1 193.290 3.069 10 0 AGAEMN Cc1nc(Cl)[nH]c1-c1cccs1 258514892 573790302 /nfs/dbraw/zinc/79/03/02/573790302.db2.gz GNAGEHKAIGINFS-UHFFFAOYSA-N 0 1 198.678 3.100 10 0 AGAEMN Cc1ccc([C@H](N)C2(C)CCCC2)o1 87316286 573877059 /nfs/dbraw/zinc/87/70/59/573877059.db2.gz YBCIQMBCYUHYCS-NSHDSACASA-N 0 1 193.290 3.168 10 0 AGAEMN CC(C)c1ncc2cccc(Cl)n12 257912613 573958425 /nfs/dbraw/zinc/95/84/25/573958425.db2.gz GZTOBUCXZIHQJG-UHFFFAOYSA-N 0 1 194.665 3.111 10 0 AGAEMN CCCc1cc2nc[nH]c2cc1CC 238239408 574006384 /nfs/dbraw/zinc/00/63/84/574006384.db2.gz IRWAKXIMJKLXLE-UHFFFAOYSA-N 0 1 188.274 3.078 10 0 AGAEMN CCCC[C@@H](CC)c1nc(CC)n[nH]1 48630692 574013789 /nfs/dbraw/zinc/01/37/89/574013789.db2.gz HWGBDPLVLVGKNZ-SECBINFHSA-N 0 1 195.310 3.051 10 0 AGAEMN CCCC[C@@H](CC)c1nnc(CC)[nH]1 48630692 574013794 /nfs/dbraw/zinc/01/37/94/574013794.db2.gz HWGBDPLVLVGKNZ-SECBINFHSA-N 0 1 195.310 3.051 10 0 AGAEMN CCCC[C@H](CC)c1nc(CC)n[nH]1 48630693 574013917 /nfs/dbraw/zinc/01/39/17/574013917.db2.gz HWGBDPLVLVGKNZ-VIFPVBQESA-N 0 1 195.310 3.051 10 0 AGAEMN CCCC[C@H](CC)c1nnc(CC)[nH]1 48630693 574013921 /nfs/dbraw/zinc/01/39/21/574013921.db2.gz HWGBDPLVLVGKNZ-VIFPVBQESA-N 0 1 195.310 3.051 10 0 AGAEMN CCCc1ccc(C(=N)SC)cc1 259295901 574042523 /nfs/dbraw/zinc/04/25/23/574042523.db2.gz SGEUZGPJIADJQD-UHFFFAOYSA-N 0 1 193.315 3.327 10 0 AGAEMN C[C@@H](c1ccco1)[N@@H+](C)CCCCF 671678660 486751481 /nfs/dbraw/zinc/75/14/81/486751481.db2.gz BPIXCCPDTUCRLH-JTQLQIEISA-N 0 1 199.269 3.022 10 0 AGAEMN C[C@H](c1ccco1)[N@@H+](C)CCCCF 671678661 486752005 /nfs/dbraw/zinc/75/20/05/486752005.db2.gz BPIXCCPDTUCRLH-SNVBAGLBSA-N 0 1 199.269 3.022 10 0 AGAEMN CCCCCOc1cc(C)nc(C)c1 681359427 487019100 /nfs/dbraw/zinc/01/91/00/487019100.db2.gz ATXARETUVMSAMJ-UHFFFAOYSA-N 0 1 193.290 3.267 10 0 AGAEMN CC(C)CC[C@H](C)N[C@H](C)C(F)F 228482741 487058770 /nfs/dbraw/zinc/05/87/70/487058770.db2.gz FSVYRHIVSMYEDV-DTWKUNHWSA-N 0 1 193.281 3.054 10 0 AGAEMN CC(C)CC[C@H](C)N[C@@H](C)C(F)F 228482729 487058790 /nfs/dbraw/zinc/05/87/90/487058790.db2.gz FSVYRHIVSMYEDV-IUCAKERBSA-N 0 1 193.281 3.054 10 0 AGAEMN CC(C)CC[C@@H](C)N[C@H](C)C(F)F 228482735 487058855 /nfs/dbraw/zinc/05/88/55/487058855.db2.gz FSVYRHIVSMYEDV-RKDXNWHRSA-N 0 1 193.281 3.054 10 0 AGAEMN CC(C)CC[C@@H](C)N[C@@H](C)C(F)F 228482722 487058890 /nfs/dbraw/zinc/05/88/90/487058890.db2.gz FSVYRHIVSMYEDV-BDAKNGLRSA-N 0 1 193.281 3.054 10 0 AGAEMN C[C@@H](CCC(C)(C)C)NCC(F)F 308187641 487195964 /nfs/dbraw/zinc/19/59/64/487195964.db2.gz LCNHHORZXWAQIZ-QMMMGPOBSA-N 0 1 193.281 3.056 10 0 AGAEMN C[C@H](CCC(C)(C)C)NCC(F)F 308187640 487196431 /nfs/dbraw/zinc/19/64/31/487196431.db2.gz LCNHHORZXWAQIZ-MRVPVSSYSA-N 0 1 193.281 3.056 10 0 AGAEMN Cc1ccnc(NC(C)C)c1C1CC1 668510924 487363195 /nfs/dbraw/zinc/36/31/95/487363195.db2.gz CSJJSGOIEWZUOV-UHFFFAOYSA-N 0 1 190.290 3.088 10 0 AGAEMN CCCCCC(=O)C=C(O)[C@H](C)CC 388755172 582485932 /nfs/dbraw/zinc/48/59/32/582485932.db2.gz YMQOXZSZZKYXJC-SNVBAGLBSA-N 0 1 198.306 3.141 10 0 AGAEMN CCCCCC(=O)C=C(O)[C@@H](C)CC 388755171 582486040 /nfs/dbraw/zinc/48/60/40/582486040.db2.gz YMQOXZSZZKYXJC-JTQLQIEISA-N 0 1 198.306 3.141 10 0 AGAEMN CCCCCSCc1[nH]ncc1C 902328166 582596986 /nfs/dbraw/zinc/59/69/86/582596986.db2.gz ZGLCUVKWJLQGDF-UHFFFAOYSA-N 0 1 198.335 3.142 10 0 AGAEMN CC(C)[N@@H+](Cc1ccoc1)C1CCC1 769471528 582840126 /nfs/dbraw/zinc/84/01/26/582840126.db2.gz VIVAWBRTZXLNRS-UHFFFAOYSA-N 0 1 193.290 3.043 10 0 AGAEMN CC/C=C\CC[N@H+]1CCC[C@@](C)(F)C1 830211876 583065577 /nfs/dbraw/zinc/06/55/77/583065577.db2.gz FIOCDHIJHFRMEP-QMAVJUDZSA-N 0 1 199.313 3.167 10 0 AGAEMN CC/C=C/CC[N@H+]1CCC[C@@](C)(F)C1 830211878 583065899 /nfs/dbraw/zinc/06/58/99/583065899.db2.gz FIOCDHIJHFRMEP-ZYOFXKKJSA-N 0 1 199.313 3.167 10 0 AGAEMN CC/C=C\CC[N@H+]1CCC[C@](C)(F)C1 830211877 583065957 /nfs/dbraw/zinc/06/59/57/583065957.db2.gz FIOCDHIJHFRMEP-RXNFCKPNSA-N 0 1 199.313 3.167 10 0 AGAEMN CC/C=C/CC[N@H+]1CCC[C@](C)(F)C1 830211875 583066130 /nfs/dbraw/zinc/06/61/30/583066130.db2.gz FIOCDHIJHFRMEP-ITKZLYELSA-N 0 1 199.313 3.167 10 0 AGAEMN CCCCC[N@H+]1CCC[C@](C)(F)C1 830211788 583066191 /nfs/dbraw/zinc/06/61/91/583066191.db2.gz CKNBYRZHSYCWDD-NSHDSACASA-N 0 1 187.302 3.001 10 0 AGAEMN CCCCC[N@H+]1CCC[C@@](C)(F)C1 830211787 583066327 /nfs/dbraw/zinc/06/63/27/583066327.db2.gz CKNBYRZHSYCWDD-LLVKDONJSA-N 0 1 187.302 3.001 10 0 AGAEMN Cc1ccnc(NC[C@@H](C)C(C)C)c1 81092173 491021554 /nfs/dbraw/zinc/02/15/54/491021554.db2.gz SZQZHTJBMSEAIJ-LLVKDONJSA-N 0 1 192.306 3.094 10 0 AGAEMN Cc1cccc(NC[C@@H](C)C(C)C)n1 81070530 491021557 /nfs/dbraw/zinc/02/15/57/491021557.db2.gz JRZYMRHQOGDTFY-SNVBAGLBSA-N 0 1 192.306 3.094 10 0 AGAEMN Cc1ccnc(NC[C@H](C)C(C)C)c1 81092179 491021591 /nfs/dbraw/zinc/02/15/91/491021591.db2.gz SZQZHTJBMSEAIJ-NSHDSACASA-N 0 1 192.306 3.094 10 0 AGAEMN Cc1cccc(NC[C@H](C)C(C)C)n1 81070532 491021611 /nfs/dbraw/zinc/02/16/11/491021611.db2.gz JRZYMRHQOGDTFY-JTQLQIEISA-N 0 1 192.306 3.094 10 0 AGAEMN CCN(C)Cc1ccc(C)cc1Cl 306512823 491052636 /nfs/dbraw/zinc/05/26/36/491052636.db2.gz QSJRKEYLLHJMSD-UHFFFAOYSA-N 0 1 197.709 3.100 10 0 AGAEMN CC(C)CCCNC(C)(C)C(F)F 308144967 491080511 /nfs/dbraw/zinc/08/05/11/491080511.db2.gz LGEAUJZCFYEHDW-UHFFFAOYSA-N 0 1 193.281 3.056 10 0 AGAEMN CC(C)C[C@H](C)NC(C)(C)C(F)F 308156744 491081534 /nfs/dbraw/zinc/08/15/34/491081534.db2.gz RVBBIRBMLVHJSV-QMMMGPOBSA-N 0 1 193.281 3.054 10 0 AGAEMN CC(C)C[C@@H](C)NC(C)(C)C(F)F 308156741 491081638 /nfs/dbraw/zinc/08/16/38/491081638.db2.gz RVBBIRBMLVHJSV-MRVPVSSYSA-N 0 1 193.281 3.054 10 0 AGAEMN CCC(CC)CNC(C)(C)C(F)F 308172378 491082527 /nfs/dbraw/zinc/08/25/27/491082527.db2.gz BVTLXTUDTWXJNQ-UHFFFAOYSA-N 0 1 193.281 3.056 10 0 AGAEMN CCCC[C@@H](C)NC(C)(C)C(F)F 308223888 491085845 /nfs/dbraw/zinc/08/58/45/491085845.db2.gz MHPXYMCAKAMAPY-MRVPVSSYSA-N 0 1 193.281 3.198 10 0 AGAEMN CCCC[C@H](C)NC(C)(C)C(F)F 308223890 491085884 /nfs/dbraw/zinc/08/58/84/491085884.db2.gz MHPXYMCAKAMAPY-QMMMGPOBSA-N 0 1 193.281 3.198 10 0 AGAEMN Cc1cccc2nc(-c3ccoc3)[nH]c12 59511806 1188771389 /nfs/dbraw/zinc/77/13/89/1188771389.db2.gz SDOLDDMXNVKWBL-UHFFFAOYSA-N 0 1 198.225 3.131 10 0 AGAEMN CCCCC[C@@H](C)N[C@@H](C)C(F)F 228488507 697698861 /nfs/dbraw/zinc/69/88/61/697698861.db2.gz PKMYORMAVNDXFM-BDAKNGLRSA-N 0 1 193.281 3.198 10 0 AGAEMN CCCCC[C@H](C)N[C@@H](C)C(F)F 228488512 697698926 /nfs/dbraw/zinc/69/89/26/697698926.db2.gz PKMYORMAVNDXFM-IUCAKERBSA-N 0 1 193.281 3.198 10 0 AGAEMN CCCCC[C@@H](C)N[C@H](C)C(F)F 228488518 697698932 /nfs/dbraw/zinc/69/89/32/697698932.db2.gz PKMYORMAVNDXFM-RKDXNWHRSA-N 0 1 193.281 3.198 10 0 AGAEMN CCCCC[C@H](C)N[C@H](C)C(F)F 228488524 697699027 /nfs/dbraw/zinc/69/90/27/697699027.db2.gz PKMYORMAVNDXFM-DTWKUNHWSA-N 0 1 193.281 3.198 10 0 AGAEMN C[C@@H](CC(C)(C)C)N[C@H](C)C(F)F 384486952 697929720 /nfs/dbraw/zinc/92/97/20/697929720.db2.gz DELNTKCBDGBNBQ-JGVFFNPUSA-N 0 1 193.281 3.054 10 0 AGAEMN C[C@@H](CC(C)(C)C)N[C@@H](C)C(F)F 384486954 697929838 /nfs/dbraw/zinc/92/98/38/697929838.db2.gz DELNTKCBDGBNBQ-YUMQZZPRSA-N 0 1 193.281 3.054 10 0 AGAEMN C[C@H](CC(C)(C)C)N[C@H](C)C(F)F 384486950 697929862 /nfs/dbraw/zinc/92/98/62/697929862.db2.gz DELNTKCBDGBNBQ-HTQZYQBOSA-N 0 1 193.281 3.054 10 0 AGAEMN C[C@H](N[C@H](C)CC(C)(C)C)C(F)F 384486953 697929877 /nfs/dbraw/zinc/92/98/77/697929877.db2.gz DELNTKCBDGBNBQ-SFYZADRCSA-N 0 1 193.281 3.054 10 0 AGAEMN CCC(CC)SCc1[nH]ncc1C 916836691 698169678 /nfs/dbraw/zinc/16/96/78/698169678.db2.gz PGKRQOQAPUUFKH-UHFFFAOYSA-N 0 1 198.335 3.140 10 0 AGAEMN CC(C)Cc1nc2c([nH]1)CCC[C@@H]2C 127463654 343811951 /nfs/dbraw/zinc/81/19/51/343811951.db2.gz VTMXHHWNJYEYBP-VIFPVBQESA-N 0 1 192.306 3.048 10 0 AGAEMN CC[C@@H](C)c1nc2c([nH]1)CCC[C@H]2C 127486190 343812583 /nfs/dbraw/zinc/81/25/83/343812583.db2.gz QGCFXUYNWWFWPA-RKDXNWHRSA-N 0 1 192.306 3.363 10 0 AGAEMN C1=CC=Cc2c(ccc3nc[nH]c23)C=C1 100176490 166073433 /nfs/dbraw/zinc/07/34/33/166073433.db2.gz HSDZJKRAEYOXRK-UHFFFAOYSA-N 0 1 194.237 3.159 10 0 AGAEMN Cc1cc(OC2CC2)c(C(C)C)cn1 95721656 168776062 /nfs/dbraw/zinc/77/60/62/168776062.db2.gz XCMBKMCGGDIREO-UHFFFAOYSA-N 0 1 191.274 3.055 10 0 AGAEMN Cc1nc(C2CCCCC2)[nH]c1C 114534627 168937579 /nfs/dbraw/zinc/93/75/79/168937579.db2.gz DIJSQLALADIVMN-UHFFFAOYSA-N 0 1 178.279 3.074 10 0 AGAEMN N[C@@H](C1=CCCCCC1)c1ccco1 50328085 169243503 /nfs/dbraw/zinc/24/35/03/169243503.db2.gz QNPWXDUSPUXMKA-LBPRGKRZSA-N 0 1 191.274 3.170 10 0 AGAEMN N[C@H](C1=CCCCCC1)c1ccco1 50328084 169263527 /nfs/dbraw/zinc/26/35/27/169263527.db2.gz QNPWXDUSPUXMKA-GFCCVEGCSA-N 0 1 191.274 3.170 10 0 AGAEMN CCSC(=N)Nc1ccc(C)cc1 13762681 171028106 /nfs/dbraw/zinc/02/81/06/171028106.db2.gz DAWBUMLQTSZJRL-UHFFFAOYSA-N 0 1 194.303 3.095 10 0 AGAEMN S=c1[nH]c(-c2ccsc2)cs1 70559629 171106738 /nfs/dbraw/zinc/10/67/38/171106738.db2.gz WUGFQMHRHNODOU-UHFFFAOYSA-N 0 1 199.325 3.160 10 0 AGAEMN CC(C)c1cccc2cc(CN)oc12 83820740 171130786 /nfs/dbraw/zinc/13/07/86/171130786.db2.gz VNQPHHCYJHCJBP-UHFFFAOYSA-N 0 1 189.258 3.015 10 0 AGAEMN Fc1ccc(C2=NCCCCC2)cc1 95933187 171140605 /nfs/dbraw/zinc/14/06/05/171140605.db2.gz BYINYJUEWULZAH-UHFFFAOYSA-N 0 1 191.249 3.189 10 0 AGAEMN Clc1ccc(C2=NCCCC2)cc1 211804154 171179319 /nfs/dbraw/zinc/17/93/19/171179319.db2.gz GNOOYBQGVCHHGF-UHFFFAOYSA-N 0 1 193.677 3.313 10 0 AGAEMN CC1=NN([C@@H](C)C(C)(C)C)C(=S)C1 307467952 346058375 /nfs/dbraw/zinc/05/83/75/346058375.db2.gz LTXPKZQTAQGEOZ-QMMMGPOBSA-N 0 1 198.335 3.087 10 0 AGAEMN CC(C)c1cc([C@@H]2CC[C@H]2C)[nH]n1 575601121 352864358 /nfs/dbraw/zinc/86/43/58/352864358.db2.gz JEFMJNYXROMDGR-RKDXNWHRSA-N 0 1 178.279 3.047 10 0 AGAEMN Cc1nc2c(C)c(C)c(C)c(C)c2[nH]1 138543 342927874 /nfs/dbraw/zinc/92/78/74/342927874.db2.gz IISNIICZFRRUGO-UHFFFAOYSA-N 0 1 188.274 3.105 10 0 AGAEMN Cc1cccc(C(C)C)c1S 31628713 343093758 /nfs/dbraw/zinc/09/37/58/343093758.db2.gz YOJOYESIJDAHHW-UHFFFAOYSA-N 0 1 166.289 3.407 10 0 AGAEMN Cc1cc(C)c(C(C)C)c(C)n1 34283222 343115656 /nfs/dbraw/zinc/11/56/56/343115656.db2.gz UCDWSQMCKGTORZ-UHFFFAOYSA-N 0 1 163.264 3.130 10 0 AGAEMN CCc1ccc(CC)c(S)c1 38889645 343191871 /nfs/dbraw/zinc/19/18/71/343191871.db2.gz XUZPWSLMJXBSRQ-UHFFFAOYSA-N 0 1 166.289 3.100 10 0 AGAEMN Cc1ccc2nc(C(C)(C)C)[nH]c2c1 38950412 343192327 /nfs/dbraw/zinc/19/23/27/343192327.db2.gz UNPBNEXLKINUEQ-UHFFFAOYSA-N 0 1 188.274 3.169 10 0 AGAEMN Cc1nc2ccc3ccccc3c2[nH]1 39207825 343206059 /nfs/dbraw/zinc/20/60/59/343206059.db2.gz VTDHPZQPVRNKHZ-UHFFFAOYSA-N 0 1 182.226 3.025 10 0 AGAEMN CC[C@@H](C)c1nc2ccc(C)cc2[nH]1 41043068 343226174 /nfs/dbraw/zinc/22/61/74/343226174.db2.gz UEJXGAGGOFCWSA-SECBINFHSA-N 0 1 188.274 3.385 10 0 AGAEMN CC[C@H](C)c1nc2ccc(C)cc2[nH]1 41043069 343226364 /nfs/dbraw/zinc/22/63/64/343226364.db2.gz UEJXGAGGOFCWSA-VIFPVBQESA-N 0 1 188.274 3.385 10 0 AGAEMN Cc1ccoc1[C@H](N)C1=CCCCC1 50325487 343281350 /nfs/dbraw/zinc/28/13/50/343281350.db2.gz CRIVCLAIIJCFQQ-LLVKDONJSA-N 0 1 191.274 3.088 10 0 AGAEMN Cc1ccoc1[C@@H](N)C1=CCCCC1 50325489 343281525 /nfs/dbraw/zinc/28/15/25/343281525.db2.gz CRIVCLAIIJCFQQ-NSHDSACASA-N 0 1 191.274 3.088 10 0 AGAEMN CC(C)c1ccc2oc(CN)cc2c1 52068933 343299465 /nfs/dbraw/zinc/29/94/65/343299465.db2.gz FZLOEKRYXGTUGZ-UHFFFAOYSA-N 0 1 189.258 3.015 10 0 AGAEMN CC(C)c1nc[nH]c1-c1ccccc1 59430320 343344635 /nfs/dbraw/zinc/34/46/35/343344635.db2.gz YMEVZCCJJUTBRJ-UHFFFAOYSA-N 0 1 186.258 3.200 10 0 AGAEMN Cc1ccnc(N)c1C1CCCCC1 69942694 343458056 /nfs/dbraw/zinc/45/80/56/343458056.db2.gz NOYWTNZUYFQHRL-UHFFFAOYSA-N 0 1 190.290 3.020 10 0 AGAEMN CC[C@@H](C)c1nc2cccc(C)c2[nH]1 70234968 343485149 /nfs/dbraw/zinc/48/51/49/343485149.db2.gz MZCMDDMKXSIRJT-MRVPVSSYSA-N 0 1 188.274 3.385 10 0 AGAEMN CCCCc1nc2cccc(C)c2[nH]1 70234973 343485218 /nfs/dbraw/zinc/48/52/18/343485218.db2.gz KWXMCOSRMGUVNJ-UHFFFAOYSA-N 0 1 188.274 3.214 10 0 AGAEMN CC[C@H](C)c1nc2cccc(C)c2[nH]1 70234970 343485239 /nfs/dbraw/zinc/48/52/39/343485239.db2.gz MZCMDDMKXSIRJT-QMMMGPOBSA-N 0 1 188.274 3.385 10 0 AGAEMN CCCCc1nc2ccc(F)cc2[nH]1 70235035 343485308 /nfs/dbraw/zinc/48/53/08/343485308.db2.gz GQRYSNCTPPYYHT-UHFFFAOYSA-N 0 1 192.237 3.045 10 0 AGAEMN Cc1cccc2nc(C(C)(C)C)[nH]c12 70262730 343485567 /nfs/dbraw/zinc/48/55/67/343485567.db2.gz JVUWWEPNRRXFQM-UHFFFAOYSA-N 0 1 188.274 3.169 10 0 AGAEMN CC[C@@H]1CCCC2SC(=S)N=C21 70598223 343500578 /nfs/dbraw/zinc/50/05/78/343500578.db2.gz WSFUVNVWVDSXAC-ZCFIWIBFSA-N 0 1 199.344 3.262 10 0 AGAEMN S=C1N=C2CCCCCCC2S1 70598238 343500603 /nfs/dbraw/zinc/50/06/03/343500603.db2.gz IRGMRJOTGDZNIH-UHFFFAOYSA-N 0 1 199.344 3.091 10 0 AGAEMN CC[C@H]1CCCC2SC(=S)N=C21 70598224 343500926 /nfs/dbraw/zinc/50/09/26/343500926.db2.gz WSFUVNVWVDSXAC-LURJTMIESA-N 0 1 199.344 3.262 10 0 AGAEMN Cc1ccc(C2=NC(=S)SC2)o1 70598240 343501363 /nfs/dbraw/zinc/50/13/63/343501363.db2.gz LPOQVVNOMLFYTR-UHFFFAOYSA-N 0 1 197.284 3.000 10 0 AGAEMN Cc1sc(=S)[nH]c1-c1ccco1 70598282 343501385 /nfs/dbraw/zinc/50/13/85/343501385.db2.gz HLYCMYHQKKQXPP-UHFFFAOYSA-N 0 1 197.284 3.000 10 0 AGAEMN Cc1ccc(S)c2ccccc12 70679884 343523977 /nfs/dbraw/zinc/52/39/77/343523977.db2.gz MNXLSODRJUQNRP-UHFFFAOYSA-N 0 1 174.268 3.437 10 0 AGAEMN CC(C)c1cc(Cl)c2cn[nH]c2c1 89196516 343672201 /nfs/dbraw/zinc/67/22/01/343672201.db2.gz DCOPLYVVFZSECE-UHFFFAOYSA-N 0 1 194.665 3.340 10 0 in-vitro AGAEMN CCc1nc2ccc3ccccc3c2[nH]1 95924236 343690563 /nfs/dbraw/zinc/69/05/63/343690563.db2.gz BDLRDIZNCDRKEO-UHFFFAOYSA-N 0 1 196.253 3.279 10 0 AGAEMN CCCCc1nc2c([nH]1)CCC[C@H]2C 127462485 343811460 /nfs/dbraw/zinc/81/14/60/343811460.db2.gz KJYICVKIMGAVOB-SECBINFHSA-N 0 1 192.306 3.192 10 0 AGAEMN CC(C)Cc1nc2c([nH]1)CCC[C@H]2C 127463415 343811898 /nfs/dbraw/zinc/81/18/98/343811898.db2.gz VTMXHHWNJYEYBP-SECBINFHSA-N 0 1 192.306 3.048 10 0 AGAEMN CCCCc1nc2c([nH]1)CCC[C@@H]2C 127462718 343811902 /nfs/dbraw/zinc/81/19/02/343811902.db2.gz KJYICVKIMGAVOB-VIFPVBQESA-N 0 1 192.306 3.192 10 0 AGAEMN CC[C@@H](C)c1nc2c([nH]1)CCC[C@@H]2C 127486648 343812216 /nfs/dbraw/zinc/81/22/16/343812216.db2.gz QGCFXUYNWWFWPA-BDAKNGLRSA-N 0 1 192.306 3.363 10 0 AGAEMN CC[C@H](C)c1nc2c([nH]1)CCC[C@H]2C 127486416 343812320 /nfs/dbraw/zinc/81/23/20/343812320.db2.gz QGCFXUYNWWFWPA-DTWKUNHWSA-N 0 1 192.306 3.363 10 0 AGAEMN C[C@H]1CCCc2[nH]c(C(C)(C)C)nc21 127472505 343812380 /nfs/dbraw/zinc/81/23/80/343812380.db2.gz MSGKBOJNNSNMJB-QMMMGPOBSA-N 0 1 192.306 3.147 10 0 AGAEMN CC[C@H](C)c1nc2c([nH]1)CCC[C@@H]2C 127486870 343812570 /nfs/dbraw/zinc/81/25/70/343812570.db2.gz QGCFXUYNWWFWPA-IUCAKERBSA-N 0 1 192.306 3.363 10 0 AGAEMN C[C@@H]1CCCc2[nH]c(C(C)(C)C)nc21 127472270 343812757 /nfs/dbraw/zinc/81/27/57/343812757.db2.gz MSGKBOJNNSNMJB-MRVPVSSYSA-N 0 1 192.306 3.147 10 0 AGAEMN CC[C@@H](C)c1nc2c([nH]1)C[C@H](C)CC2 127541416 343813009 /nfs/dbraw/zinc/81/30/09/343813009.db2.gz WCGHHLOFRAPRTC-RKDXNWHRSA-N 0 1 192.306 3.048 10 0 AGAEMN CC[C@H](C)c1nc2c([nH]1)C[C@@H](C)CC2 127542111 343813392 /nfs/dbraw/zinc/81/33/92/343813392.db2.gz WCGHHLOFRAPRTC-IUCAKERBSA-N 0 1 192.306 3.048 10 0 AGAEMN CC[C@@H](C)c1nc2c([nH]1)C[C@@H](C)CC2 127541855 343813484 /nfs/dbraw/zinc/81/34/84/343813484.db2.gz WCGHHLOFRAPRTC-DTWKUNHWSA-N 0 1 192.306 3.048 10 0 AGAEMN CC[C@H](C)c1nc2c([nH]1)C[C@H](C)CC2 127541636 343813515 /nfs/dbraw/zinc/81/35/15/343813515.db2.gz WCGHHLOFRAPRTC-BDAKNGLRSA-N 0 1 192.306 3.048 10 0 AGAEMN CCCc1nc2c([nH]1)C[C@H](C)C[C@H]2C 131126393 343880439 /nfs/dbraw/zinc/88/04/39/343880439.db2.gz LQPSITFXLSHYQV-RKDXNWHRSA-N 0 1 192.306 3.048 10 0 AGAEMN CCCc1nc2c([nH]1)C[C@@H](C)C[C@@H]2C 131126180 343880566 /nfs/dbraw/zinc/88/05/66/343880566.db2.gz LQPSITFXLSHYQV-IUCAKERBSA-N 0 1 192.306 3.048 10 0 AGAEMN CCCc1nc2c([nH]1)C[C@@H](C)C[C@H]2C 131125958 343880777 /nfs/dbraw/zinc/88/07/77/343880777.db2.gz LQPSITFXLSHYQV-DTWKUNHWSA-N 0 1 192.306 3.048 10 0 AGAEMN CCCc1nc2c([nH]1)C[C@H](C)C[C@@H]2C 131126618 343880847 /nfs/dbraw/zinc/88/08/47/343880847.db2.gz LQPSITFXLSHYQV-BDAKNGLRSA-N 0 1 192.306 3.048 10 0 AGAEMN Cc1cc(Cl)cc(O)c1Cl 148602976 344056469 /nfs/dbraw/zinc/05/64/69/344056469.db2.gz WVHICYNLISHYOB-UHFFFAOYSA-N 0 1 177.030 3.007 10 0 AGAEMN CC1=NC(=S)N([C@H](C)C(C)(C)C)C1 162870230 344215467 /nfs/dbraw/zinc/21/54/67/344215467.db2.gz STRDYNCHYKYTMP-MRVPVSSYSA-N 0 1 198.335 3.087 10 0 AGAEMN CC1=NC(=S)N([C@@H](C)C(C)(C)C)C1 162870114 344215963 /nfs/dbraw/zinc/21/59/63/344215963.db2.gz STRDYNCHYKYTMP-QMMMGPOBSA-N 0 1 198.335 3.087 10 0 AGAEMN CCC(C)(C)CNc1cccc(C)n1 225879055 344488829 /nfs/dbraw/zinc/48/88/29/344488829.db2.gz UPGBZLYYNISRPV-UHFFFAOYSA-N 0 1 192.306 3.238 10 0 AGAEMN CC1([C@@H](N)c2ccco2)CCCCC1 232834891 344694010 /nfs/dbraw/zinc/69/40/10/344694010.db2.gz NCUQRSLUMWWIOT-NSHDSACASA-N 0 1 193.290 3.250 10 0 AGAEMN CC1([C@H](N)c2ccco2)CCCCC1 232870360 344696238 /nfs/dbraw/zinc/69/62/38/344696238.db2.gz NCUQRSLUMWWIOT-LLVKDONJSA-N 0 1 193.290 3.250 10 0 AGAEMN CN[C@@H](C=C(C)C)c1ccc(Cl)o1 234429312 344720229 /nfs/dbraw/zinc/72/02/29/344720229.db2.gz SWMVXLAYBGNDML-QMMMGPOBSA-N 0 1 199.681 3.160 10 0 AGAEMN CN[C@H](C=C(C)C)c1ccc(Cl)o1 234478609 344721149 /nfs/dbraw/zinc/72/11/49/344721149.db2.gz SWMVXLAYBGNDML-MRVPVSSYSA-N 0 1 199.681 3.160 10 0 AGAEMN Cc1ccsc1-c1coc(=S)[nH]1 235779739 344766495 /nfs/dbraw/zinc/76/64/95/344766495.db2.gz LPJLZCGWFDQGMJ-UHFFFAOYSA-N 0 1 197.284 3.000 10 0 AGAEMN Cc1oc(=S)[nH]c1-c1cccs1 235850880 344768881 /nfs/dbraw/zinc/76/88/81/344768881.db2.gz MQSMTMCEBIGKPR-UHFFFAOYSA-N 0 1 197.284 3.000 10 0 AGAEMN Cc1ccc(-c2coc(=S)[nH]2)s1 235903380 344769685 /nfs/dbraw/zinc/76/96/85/344769685.db2.gz UIWKUFSTHVRTQB-UHFFFAOYSA-N 0 1 197.284 3.000 10 0 AGAEMN N[C@@H](C1=CCCC1)c1ccc(Cl)o1 236304194 344780408 /nfs/dbraw/zinc/78/04/08/344780408.db2.gz GOZGLHSDLUQYRV-JTQLQIEISA-N 0 1 197.665 3.043 10 0 AGAEMN N[C@H](C1=CCCC1)c1ccc(Cl)o1 236313725 344780861 /nfs/dbraw/zinc/78/08/61/344780861.db2.gz GOZGLHSDLUQYRV-SNVBAGLBSA-N 0 1 197.665 3.043 10 0 AGAEMN C[C@H]1CCC(c2c[nH]c3ccccc23)=N1 238448943 344807222 /nfs/dbraw/zinc/80/72/22/344807222.db2.gz UROIRBAMEWRJTC-VIFPVBQESA-N 0 1 198.269 3.139 10 0 AGAEMN C[C@@H]1CCC(c2c[nH]c3ccccc23)=N1 238452976 344807428 /nfs/dbraw/zinc/80/74/28/344807428.db2.gz UROIRBAMEWRJTC-SECBINFHSA-N 0 1 198.269 3.139 10 0 AGAEMN CCC(C)(C)[C@@H](N)c1cc(C)c(C)o1 300901366 345010640 /nfs/dbraw/zinc/01/06/40/345010640.db2.gz QDNNKMMCGJLCFF-NSHDSACASA-N 0 1 195.306 3.332 10 0 AGAEMN CCC(C)(C)[C@H](N)c1cc(C)c(C)o1 300901363 345010810 /nfs/dbraw/zinc/01/08/10/345010810.db2.gz QDNNKMMCGJLCFF-LLVKDONJSA-N 0 1 195.306 3.332 10 0 AGAEMN CCc1nc2ccc(Cl)c(C)c2[nH]1 306177295 345067797 /nfs/dbraw/zinc/06/77/97/345067797.db2.gz XMSXPIPBJYPRJB-UHFFFAOYSA-N 0 1 194.665 3.087 10 0 AGAEMN Cc1ccnc(N)c1[C@@H](C)CC(C)C 306253139 345144689 /nfs/dbraw/zinc/14/46/89/345144689.db2.gz VLMFQCHYOAFJIO-JTQLQIEISA-N 0 1 192.306 3.122 10 0 AGAEMN Cc1ccnc(N)c1[C@H](C)CC(C)C 306253141 345144934 /nfs/dbraw/zinc/14/49/34/345144934.db2.gz VLMFQCHYOAFJIO-SNVBAGLBSA-N 0 1 192.306 3.122 10 0 AGAEMN Oc1cc(F)c(C2CC2)cc1Cl 306370819 345239581 /nfs/dbraw/zinc/23/95/81/345239581.db2.gz LLNQGQXHPBWREN-UHFFFAOYSA-N 0 1 186.613 3.062 10 0 AGAEMN C[C@@H](c1ccc(Cl)cc1)N1CCC1 306394662 345256888 /nfs/dbraw/zinc/25/68/88/345256888.db2.gz GDEXFEOROZPRHI-VIFPVBQESA-N 0 1 195.693 3.107 10 0 AGAEMN C[C@H](c1ccc(Cl)cc1)N1CCC1 306394660 345257127 /nfs/dbraw/zinc/25/71/27/345257127.db2.gz GDEXFEOROZPRHI-SECBINFHSA-N 0 1 195.693 3.107 10 0 AGAEMN Cc1nccc(NC(C)(C)C)c1Cl 306441379 345301890 /nfs/dbraw/zinc/30/18/90/345301890.db2.gz OROCUPIMTGPAIZ-UHFFFAOYSA-N 0 1 198.697 3.254 10 0 AGAEMN CCC1SC(=S)N=C1C1CCC1 306496653 345370838 /nfs/dbraw/zinc/37/08/38/345370838.db2.gz YCRPLPJDRGMNRM-UHFFFAOYSA-N 0 1 199.344 3.262 10 0 AGAEMN CC(C)(C)C(C)(C)[C@@H](N)c1ccco1 306539570 345413895 /nfs/dbraw/zinc/41/38/95/345413895.db2.gz NJTDMCXXQHAAAB-JTQLQIEISA-N 0 1 195.306 3.352 10 0 AGAEMN CC(C)(C)C(C)(C)[C@H](N)c1ccco1 306539573 345413945 /nfs/dbraw/zinc/41/39/45/345413945.db2.gz NJTDMCXXQHAAAB-SNVBAGLBSA-N 0 1 195.306 3.352 10 0 AGAEMN C[C@H](c1ccccc1Cl)N1CCC1 306613254 345486852 /nfs/dbraw/zinc/48/68/52/345486852.db2.gz KLNIHGJJRGBING-SECBINFHSA-N 0 1 195.693 3.107 10 0 AGAEMN C[C@@H](c1ccccc1Cl)N1CCC1 306613255 345487164 /nfs/dbraw/zinc/48/71/64/345487164.db2.gz KLNIHGJJRGBING-VIFPVBQESA-N 0 1 195.693 3.107 10 0 AGAEMN C[C@H]1CCCc2nc(C(C)(C)F)[nH]c21 306677973 345539897 /nfs/dbraw/zinc/53/98/97/345539897.db2.gz AULJHANDAIIGOG-ZETCQYMHSA-N 0 1 196.269 3.054 10 0 AGAEMN C[C@@H]1CCCc2nc(C(C)(C)F)[nH]c21 306677970 345540088 /nfs/dbraw/zinc/54/00/88/345540088.db2.gz AULJHANDAIIGOG-SSDOTTSWSA-N 0 1 196.269 3.054 10 0 AGAEMN S=c1[nH]c2c(s1)C1CCC2CC1 306681675 345543467 /nfs/dbraw/zinc/54/34/67/345543467.db2.gz OSMYUWAGRJPWJY-UHFFFAOYSA-N 0 1 197.328 3.187 10 0 AGAEMN CC(C)c1cc(Cl)c(O)cc1F 306708548 345561882 /nfs/dbraw/zinc/56/18/82/345561882.db2.gz OXDDHCRORIDFPZ-UHFFFAOYSA-N 0 1 188.629 3.308 10 0 AGAEMN NCc1ccc(C2=CCCCCC2)o1 306736995 345583873 /nfs/dbraw/zinc/58/38/73/345583873.db2.gz YECIYDRYIQMQDV-UHFFFAOYSA-N 0 1 191.274 3.086 10 0 AGAEMN Cc1nccc(NC2(C)CC2)c1Cl 306854773 345659105 /nfs/dbraw/zinc/65/91/05/345659105.db2.gz AUNYRWINHFNEED-UHFFFAOYSA-N 0 1 196.681 3.008 10 0 AGAEMN C/C=C/CNc1ccnc(C)c1Cl 307108428 345814152 /nfs/dbraw/zinc/81/41/52/345814152.db2.gz KADRWTWGIMCUCH-ONEGZZNKSA-N 0 1 196.681 3.031 10 0 AGAEMN Cc1cc(-c2coc(=S)[nH]2)cs1 307341777 345982674 /nfs/dbraw/zinc/98/26/74/345982674.db2.gz VCWWJLUWMDELIB-UHFFFAOYSA-N 0 1 197.284 3.000 10 0 AGAEMN Cc1cnc(N)c([C@@H](C)CC(C)C)c1 307465331 346056956 /nfs/dbraw/zinc/05/69/56/346056956.db2.gz IOULGEWERIAWQJ-JTQLQIEISA-N 0 1 192.306 3.122 10 0 AGAEMN Cc1cnc(N)c([C@H](C)CC(C)C)c1 307465332 346057069 /nfs/dbraw/zinc/05/70/69/346057069.db2.gz IOULGEWERIAWQJ-SNVBAGLBSA-N 0 1 192.306 3.122 10 0 AGAEMN CC1=NN([C@H](C)C(C)(C)C)C(=S)C1 307467951 346058359 /nfs/dbraw/zinc/05/83/59/346058359.db2.gz LTXPKZQTAQGEOZ-MRVPVSSYSA-N 0 1 198.335 3.087 10 0 AGAEMN C(=C/N1CCCCC1)\c1cccs1 584609682 346725755 /nfs/dbraw/zinc/72/57/55/346725755.db2.gz WJWKLBUDDQIZCP-RMKNXTFCSA-N 0 1 193.315 3.205 10 0 AGAEMN CCCCC(=N)c1cccc(F)c1 584613558 346728531 /nfs/dbraw/zinc/72/85/31/346728531.db2.gz UARUUHHAYPAVEJ-UHFFFAOYSA-N 0 1 179.238 3.384 10 0 AGAEMN CCCCC(=N)c1ccccc1F 584612973 346728715 /nfs/dbraw/zinc/72/87/15/346728715.db2.gz BWTZUWIRCRFHHG-UHFFFAOYSA-N 0 1 179.238 3.384 10 0 AGAEMN CCC(CC)CNCC(F)(F)CC 623680585 347260997 /nfs/dbraw/zinc/26/09/97/347260997.db2.gz QLAXVBWFCNGDKF-UHFFFAOYSA-N 0 1 193.281 3.058 10 0 AGAEMN CCC(F)(F)CN[C@@H](C)CC(C)C 623679786 347261045 /nfs/dbraw/zinc/26/10/45/347261045.db2.gz JQNGVZHNDXZDGE-VIFPVBQESA-N 0 1 193.281 3.056 10 0 AGAEMN CCC(F)(F)CN[C@H](C)CC(C)C 623679785 347261111 /nfs/dbraw/zinc/26/11/11/347261111.db2.gz JQNGVZHNDXZDGE-SECBINFHSA-N 0 1 193.281 3.056 10 0 AGAEMN CCC(F)(F)CNCCCC(C)C 623679999 347261135 /nfs/dbraw/zinc/26/11/35/347261135.db2.gz SJAZXVGEYCABIO-UHFFFAOYSA-N 0 1 193.281 3.058 10 0 AGAEMN CCC[C@H](C)CNCC(F)(F)CC 623679399 347261173 /nfs/dbraw/zinc/26/11/73/347261173.db2.gz UZCKFWLNCGFKOZ-VIFPVBQESA-N 0 1 193.281 3.058 10 0 AGAEMN CCC[C@@H](C)CNCC(F)(F)CC 623679398 347261294 /nfs/dbraw/zinc/26/12/94/347261294.db2.gz UZCKFWLNCGFKOZ-SECBINFHSA-N 0 1 193.281 3.058 10 0 AGAEMN CCC(F)(F)CN[C@H](C)C(C)(C)C 624147864 347270742 /nfs/dbraw/zinc/27/07/42/347270742.db2.gz NGYDDKAAWZKTPD-MRVPVSSYSA-N 0 1 193.281 3.056 10 0 AGAEMN CCCC[C@H](C)NCC(F)(F)CC 624147275 347270786 /nfs/dbraw/zinc/27/07/86/347270786.db2.gz YLMJRBTYCOYXGB-VIFPVBQESA-N 0 1 193.281 3.200 10 0 AGAEMN CC[C@@H](C)[C@H](C)NCC(F)(F)CC 624147257 347270806 /nfs/dbraw/zinc/27/08/06/347270806.db2.gz YABIQKPHLHCXSS-BDAKNGLRSA-N 0 1 193.281 3.056 10 0 AGAEMN CCC(F)(F)CN[C@@H](C)C(C)(C)C 624147865 347270836 /nfs/dbraw/zinc/27/08/36/347270836.db2.gz NGYDDKAAWZKTPD-QMMMGPOBSA-N 0 1 193.281 3.056 10 0 AGAEMN CC[C@H](NCC(F)(F)CC)C(C)C 624146825 347270849 /nfs/dbraw/zinc/27/08/49/347270849.db2.gz LFXMIKOOZLWCHF-VIFPVBQESA-N 0 1 193.281 3.056 10 0 AGAEMN CCC[C@H](CC)NCC(F)(F)CC 624147950 347270874 /nfs/dbraw/zinc/27/08/74/347270874.db2.gz PNCIVIWYUAQLHM-VIFPVBQESA-N 0 1 193.281 3.200 10 0 AGAEMN CCCC[C@@H](C)NCC(F)(F)CC 624147274 347270906 /nfs/dbraw/zinc/27/09/06/347270906.db2.gz YLMJRBTYCOYXGB-SECBINFHSA-N 0 1 193.281 3.200 10 0 AGAEMN CC[C@@H](NCC(F)(F)CC)C(C)C 624146824 347270962 /nfs/dbraw/zinc/27/09/62/347270962.db2.gz LFXMIKOOZLWCHF-SECBINFHSA-N 0 1 193.281 3.056 10 0 AGAEMN CC[C@@H](C)[C@@H](C)NCC(F)(F)CC 624147260 347271003 /nfs/dbraw/zinc/27/10/03/347271003.db2.gz YABIQKPHLHCXSS-RKDXNWHRSA-N 0 1 193.281 3.056 10 0 AGAEMN CC[C@H](C)[C@H](C)NCC(F)(F)CC 624147259 347271163 /nfs/dbraw/zinc/27/11/63/347271163.db2.gz YABIQKPHLHCXSS-IUCAKERBSA-N 0 1 193.281 3.056 10 0 AGAEMN CCC[C@@H](CC)NCC(F)(F)CC 624147949 347271261 /nfs/dbraw/zinc/27/12/61/347271261.db2.gz PNCIVIWYUAQLHM-SECBINFHSA-N 0 1 193.281 3.200 10 0 AGAEMN CC[C@H](C)[C@@H](C)NCC(F)(F)CC 624147258 347271346 /nfs/dbraw/zinc/27/13/46/347271346.db2.gz YABIQKPHLHCXSS-DTWKUNHWSA-N 0 1 193.281 3.056 10 0 AGAEMN CCC(F)(F)CNCCC(C)(C)C 628435596 347318055 /nfs/dbraw/zinc/31/80/55/347318055.db2.gz RYJMGUCNXOBQTO-UHFFFAOYSA-N 0 1 193.281 3.058 10 0 AGAEMN c1ccc(-c2nccc3[nH]ccc23)cc1 89220524 351664029 /nfs/dbraw/zinc/66/40/29/351664029.db2.gz ZVELGMGWGDCRAF-UHFFFAOYSA-N 0 1 194.237 3.230 10 0 AGAEMN CC(C)c1cc([C@@H]2CC[C@@H]2C)[nH]n1 575601119 352863881 /nfs/dbraw/zinc/86/38/81/352863881.db2.gz JEFMJNYXROMDGR-DTWKUNHWSA-N 0 1 178.279 3.047 10 0 AGAEMN C[C@@H]1CC[C@@H]1c1cc(C(C)(C)C)[nH]n1 575601202 352863986 /nfs/dbraw/zinc/86/39/86/352863986.db2.gz OHMBRPNBABJIRY-BDAKNGLRSA-N 0 1 192.306 3.221 10 0 AGAEMN C[C@@H]1CC[C@H]1c1cc(C(C)(C)C)[nH]n1 575601205 352864026 /nfs/dbraw/zinc/86/40/26/352864026.db2.gz OHMBRPNBABJIRY-RKDXNWHRSA-N 0 1 192.306 3.221 10 0 AGAEMN C[C@H]1CC[C@@H]1c1cc(C(C)(C)C)[nH]n1 575601204 352864251 /nfs/dbraw/zinc/86/42/51/352864251.db2.gz OHMBRPNBABJIRY-IUCAKERBSA-N 0 1 192.306 3.221 10 0 AGAEMN CC(C)c1cc([C@H]2CC[C@@H]2C)[nH]n1 575601120 352864299 /nfs/dbraw/zinc/86/42/99/352864299.db2.gz JEFMJNYXROMDGR-IUCAKERBSA-N 0 1 178.279 3.047 10 0 AGAEMN CC(C)c1cc([C@H]2CC[C@H]2C)[nH]n1 575601116 352864354 /nfs/dbraw/zinc/86/43/54/352864354.db2.gz JEFMJNYXROMDGR-BDAKNGLRSA-N 0 1 178.279 3.047 10 0 AGAEMN C[C@H]1CC[C@H]1c1cc(C(C)(C)C)[nH]n1 575601203 352864378 /nfs/dbraw/zinc/86/43/78/352864378.db2.gz OHMBRPNBABJIRY-DTWKUNHWSA-N 0 1 192.306 3.221 10 0 AGAEMN CCC[C@H](C)CN[C@H](CC)C(F)F 648619261 375723186 /nfs/dbraw/zinc/72/31/86/375723186.db2.gz KHHLBUYBRNXYGS-DTWKUNHWSA-N 0 1 193.281 3.056 10 0 AGAEMN CCC[C@@H](C)CN[C@H](CC)C(F)F 648619263 375723736 /nfs/dbraw/zinc/72/37/36/375723736.db2.gz KHHLBUYBRNXYGS-RKDXNWHRSA-N 0 1 193.281 3.056 10 0 AGAEMN CCC[C@H](C)CN[C@@H](CC)C(F)F 648619262 375723794 /nfs/dbraw/zinc/72/37/94/375723794.db2.gz KHHLBUYBRNXYGS-IUCAKERBSA-N 0 1 193.281 3.056 10 0 AGAEMN CCC[C@@H](C)CN[C@@H](CC)C(F)F 648619260 375724016 /nfs/dbraw/zinc/72/40/16/375724016.db2.gz KHHLBUYBRNXYGS-BDAKNGLRSA-N 0 1 193.281 3.056 10 0 AGAEMN CC[C@@H](C)NCC(F)(F)C(C)(C)C 658336774 409518284 /nfs/dbraw/zinc/51/82/84/409518284.db2.gz KKENACQAWGYGIM-MRVPVSSYSA-N 0 1 193.281 3.056 10 0 AGAEMN CC[C@H](C)NCC(F)(F)C(C)(C)C 658336775 409517219 /nfs/dbraw/zinc/51/72/19/409517219.db2.gz KKENACQAWGYGIM-QMMMGPOBSA-N 0 1 193.281 3.056 10 0 AGAEMN CC[C@@H](NCC(C)(F)F)C(C)(C)C 382173550 409898328 /nfs/dbraw/zinc/89/83/28/409898328.db2.gz XDBWQTNCCUSUCI-MRVPVSSYSA-N 0 1 193.281 3.056 10 0 AGAEMN CC[C@H](NCC(C)(F)F)C(C)(C)C 382173556 409898353 /nfs/dbraw/zinc/89/83/53/409898353.db2.gz XDBWQTNCCUSUCI-QMMMGPOBSA-N 0 1 193.281 3.056 10 0 AGAEMN CCCC(CCC)N[C@H](C)C(F)F 389914118 409973091 /nfs/dbraw/zinc/97/30/91/409973091.db2.gz LWOGLCHDYOQXAA-MRVPVSSYSA-N 0 1 193.281 3.198 10 0 AGAEMN CCCC(CCC)N[C@@H](C)C(F)F 389914119 409973452 /nfs/dbraw/zinc/97/34/52/409973452.db2.gz LWOGLCHDYOQXAA-QMMMGPOBSA-N 0 1 193.281 3.198 10 0 AGAEMN CCCC[C@H](CC)N[C@H](C)C(F)F 389928736 409974357 /nfs/dbraw/zinc/97/43/57/409974357.db2.gz YINSYLRYXMKEHE-BDAKNGLRSA-N 0 1 193.281 3.198 10 0 AGAEMN CCCC[C@@H](CC)N[C@@H](C)C(F)F 389928737 409974477 /nfs/dbraw/zinc/97/44/77/409974477.db2.gz YINSYLRYXMKEHE-DTWKUNHWSA-N 0 1 193.281 3.198 10 0 AGAEMN CCCC[C@H](CC)N[C@@H](C)C(F)F 389928738 409975093 /nfs/dbraw/zinc/97/50/93/409975093.db2.gz YINSYLRYXMKEHE-IUCAKERBSA-N 0 1 193.281 3.198 10 0 AGAEMN CCCC[C@@H](CC)N[C@H](C)C(F)F 389928739 409975264 /nfs/dbraw/zinc/97/52/64/409975264.db2.gz YINSYLRYXMKEHE-RKDXNWHRSA-N 0 1 193.281 3.198 10 0 AGAEMN CCCN[C@H](CC(C)(C)C)C(F)F 87687586 572678235 /nfs/dbraw/zinc/67/82/35/572678235.db2.gz SSVCLYNJSPSYAL-MRVPVSSYSA-N 0 1 193.281 3.056 10 0 AGAEMN C/C=C\C[N@@H+](C)Cc1sccc1C 308314036 573230139 /nfs/dbraw/zinc/23/01/39/573230139.db2.gz UCLKMUPLRTVQQW-PLNGDYQASA-N 0 1 195.331 3.064 10 0 AGAEMN C[C@H]1CC[C@@H](C)c2[nH]c(=S)sc21 82859964 573239727 /nfs/dbraw/zinc/23/97/27/573239727.db2.gz SMCATANNVMAXAW-RITPCOANSA-N 0 1 199.344 3.433 10 0 AGAEMN C[C@H]1CC2SC(=S)N=C2[C@H](C)C1 82859973 573239737 /nfs/dbraw/zinc/23/97/37/573239737.db2.gz LLKGPLUPTCGZPD-PHDIDXHHSA-N 0 1 199.344 3.118 10 0 AGAEMN C[C@@H]1CC2SC(=S)N=C2[C@@H](C)C1 82859974 573239871 /nfs/dbraw/zinc/23/98/71/573239871.db2.gz LLKGPLUPTCGZPD-WDSKDSINSA-N 0 1 199.344 3.118 10 0 AGAEMN CCCC(CCC)CNCC(F)F 132930706 573348657 /nfs/dbraw/zinc/34/86/57/573348657.db2.gz VOKGYCYBZWNOCF-UHFFFAOYSA-N 0 1 193.281 3.058 10 0 AGAEMN CC(C)c1ncc2c(Cl)cccn12 258356339 573469644 /nfs/dbraw/zinc/46/96/44/573469644.db2.gz RQGOICPLCLVQIM-UHFFFAOYSA-N 0 1 194.665 3.111 10 0 AGAEMN CC[C@@H](C)c1ccc(N)c(S)c1 83400740 573486403 /nfs/dbraw/zinc/48/64/03/573486403.db2.gz ASFLSRKJHVGUBG-SSDOTTSWSA-N 0 1 181.304 3.071 10 0 AGAEMN CC[C@H](C)c1ccc(N)c(S)c1 83400741 573486541 /nfs/dbraw/zinc/48/65/41/573486541.db2.gz ASFLSRKJHVGUBG-ZETCQYMHSA-N 0 1 181.304 3.071 10 0 AGAEMN CSC(=N)c1ccc(SC)cc1 259205542 573826292 /nfs/dbraw/zinc/82/62/92/573826292.db2.gz NMNLUGSAXDPBRN-UHFFFAOYSA-N 0 1 197.328 3.097 10 0 AGAEMN CCCCCC[C@@H](N)c1nccs1 41059829 573832256 /nfs/dbraw/zinc/83/22/56/573832256.db2.gz OXQUONNJBYZAKJ-SECBINFHSA-N 0 1 198.335 3.113 10 0 AGAEMN Cc1cc(C)c(NCC(C)C)c(C)n1 238141664 573837718 /nfs/dbraw/zinc/83/77/18/573837718.db2.gz MSRJGNKAXGFCOC-UHFFFAOYSA-N 0 1 192.306 3.075 10 0 AGAEMN Cc1ccc([C@@H](N)C2(C)CCCC2)o1 87316287 573875792 /nfs/dbraw/zinc/87/57/92/573875792.db2.gz YBCIQMBCYUHYCS-LLVKDONJSA-N 0 1 193.290 3.168 10 0 AGAEMN CCCCCc1nc2c([nH]1)CCCC2 127438919 573901503 /nfs/dbraw/zinc/90/15/03/573901503.db2.gz VUWNBDQTHSNXJX-UHFFFAOYSA-N 0 1 192.306 3.021 10 0 AGAEMN CCCCNc1ccc(C)cc1S 238208547 573951888 /nfs/dbraw/zinc/95/18/88/573951888.db2.gz GBXREGORBFSSHF-UHFFFAOYSA-N 0 1 195.331 3.496 10 0 AGAEMN Cc1cc(C)nc(Nc2ccccc2)c1 34743235 1224165953 /nfs/dbraw/zinc/16/59/53/1224165953.db2.gz ZCXAVZGRHNYZLS-UHFFFAOYSA-N 0 1 198.269 3.442 10 0 AGAEMN Cc1ccc2nc(C3CC3)[nH]c2c1C 306614370 1224268329 /nfs/dbraw/zinc/26/83/29/1224268329.db2.gz AIVKMJSPGYFRDP-UHFFFAOYSA-N 0 1 186.258 3.057 10 0 AGAEMN CCC[C@H](C)Nc1ncc(C)cc1C 307759046 1224291296 /nfs/dbraw/zinc/29/12/96/1224291296.db2.gz QOOGORAZXPHLMS-NSHDSACASA-N 0 1 192.306 3.299 10 0 AGAEMN