smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(C)cc1NS(=O)(=O)c1cc(CC(=O)[O-])ccc1OC ZINC000048331763 205157899 /nfs/dbraw/zinc/15/78/99/205157899.db2.gz XSXPRCZGQMIVIW-UHFFFAOYSA-N -1 2 365.407 2.440 50 0 FEAALM O=C([O-])c1ccc(Cl)c(S(=O)(=O)Nc2cnn(CC3CC3)c2)c1 ZINC000076082355 542231068 /nfs/dbraw/zinc/23/10/68/542231068.db2.gz OJCNPPMODMBODW-UHFFFAOYSA-N -1 2 355.803 2.446 50 0 FEAALM O=C([O-])c1ccc(NS(=O)(=O)c2cnn(Cc3ccccc3)c2)cc1 ZINC000058366557 205272976 /nfs/dbraw/zinc/27/29/76/205272976.db2.gz HLRXLWZGBRYPDU-UHFFFAOYSA-N -1 2 357.391 2.430 50 0 FEAALM CC[C@@H](NC(=O)CCc1c(C)c2cc(Cl)c(O)cc2oc1=O)C(=O)[O-] ZINC000002113038 539344772 /nfs/dbraw/zinc/34/47/72/539344772.db2.gz HWZFRSHCTCVURL-GFCCVEGCSA-N -1 2 367.785 2.372 50 0 biogenic FEAALM COc1cc2[n-]c(O)c(C(=O)NCc3ccccc3F)c(=O)c2cc1OC ZINC000017042508 539638209 /nfs/dbraw/zinc/63/82/09/539638209.db2.gz SLMWYJRFTQLAJA-UHFFFAOYSA-N -1 2 372.352 2.320 50 0 FEAALM O=C([O-])C[C@H]1CCCC[N@H+]1Cc1ccccc1OCC[NH+]1CCOCC1 ZINC000216475884 206359404 /nfs/dbraw/zinc/35/94/04/206359404.db2.gz ZSZCJBSEGIJEFN-GOSISDBHSA-N -1 2 362.470 2.227 50 0 FEAALM O=C([O-])c1cc2c(cc1NS(=O)(=O)c1ccc(F)cc1F)OCCO2 ZINC000013090203 204522259 /nfs/dbraw/zinc/52/22/59/204522259.db2.gz QIFMXCKMSWAYGV-UHFFFAOYSA-N -1 2 371.317 2.235 50 0 FEAALM COc1ccc(CC(=O)[O-])cc1S(=O)(=O)Nc1c(C)noc1C1CC1 ZINC000463788100 560824362 /nfs/dbraw/zinc/82/43/62/560824362.db2.gz PNMSRBXOEGQJDA-UHFFFAOYSA-N -1 2 366.395 2.297 50 0 FEAALM CCOc1ccc(S(=O)(=O)Nc2cn(C)nc2C2CC2)cc1C(=O)[O-] ZINC000291234368 552604157 /nfs/dbraw/zinc/60/41/57/552604157.db2.gz XAYRQMACJAVMLI-UHFFFAOYSA-N -1 2 365.411 2.195 50 0 FEAALM COc1ccc(-c2c(C)[n-]n3c2nc(CCc2cc(=O)[nH]o2)cc3=O)cc1 ZINC000023232397 539708965 /nfs/dbraw/zinc/70/89/65/539708965.db2.gz KZTYBKGSZVKQOW-UHFFFAOYSA-N -1 2 366.377 2.485 50 0 FEAALM CC(=O)c1ccc(N2C(=O)[C@H]3ON=C(c4ccc(F)cc4)C3=C2O)cc1 ZINC000101121337 209222300 /nfs/dbraw/zinc/22/23/00/209222300.db2.gz UDEGEESKVKSFDT-WBVHZDCISA-N -1 2 352.321 2.321 50 0 FEAALM COc1cc(NS(=O)(=O)c2c(F)cccc2F)c(C(=O)[O-])cc1OC ZINC000047214466 209328812 /nfs/dbraw/zinc/32/88/12/209328812.db2.gz SZDKCYRXCYZECD-UHFFFAOYSA-N -1 2 373.333 2.481 50 0 FEAALM CC[C@@H](C)Oc1cccc(S(=O)(=O)Nc2cnn(C)c2C(=O)[O-])c1 ZINC000656626125 677791503 /nfs/dbraw/zinc/79/15/03/677791503.db2.gz IPWMBMWLEPGJEN-SNVBAGLBSA-N -1 2 353.400 2.096 50 0 FEAALM O=C([O-])c1cc2c(cc1NS(=O)(=O)c1cc(F)ccc1F)OCCO2 ZINC000013090267 539583543 /nfs/dbraw/zinc/58/35/43/539583543.db2.gz PYCLVNWZFGVUKT-UHFFFAOYSA-N -1 2 371.317 2.235 50 0 FEAALM COc1cc(OC)c(NS(=O)(=O)c2cc(F)cc(F)c2)c(C(=O)[O-])c1 ZINC000060362429 541107316 /nfs/dbraw/zinc/10/73/16/541107316.db2.gz DUNFDXYUYAHHKN-UHFFFAOYSA-N -1 2 373.333 2.481 50 0 FEAALM CC[C@H](NC(=O)CCc1c(C)c2cc(Cl)c(O)cc2oc1=O)C(=O)[O-] ZINC000002113036 539344624 /nfs/dbraw/zinc/34/46/24/539344624.db2.gz HWZFRSHCTCVURL-LBPRGKRZSA-N -1 2 367.785 2.372 50 0 biogenic FEAALM Cc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1cnn(CC(F)(F)F)c1 ZINC000078815074 542482565 /nfs/dbraw/zinc/48/25/65/542482565.db2.gz LXFDWDBDQFUBEE-UHFFFAOYSA-N -1 2 363.317 2.253 50 0 FEAALM CC(Nc1cccc(C(=O)[O-])c1)=C1C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000005031124 539400186 /nfs/dbraw/zinc/40/01/86/539400186.db2.gz QLWNVFNABLFSKF-PTNGSMBKSA-N -1 2 365.345 2.354 50 0 FEAALM COC[C@@H](C)n1ccc(NS(=O)(=O)c2cc(C)c(C)c(C(=O)[O-])c2)n1 ZINC000489025425 561401943 /nfs/dbraw/zinc/40/19/43/561401943.db2.gz WGOKEVBKRXICSU-LLVKDONJSA-N -1 2 367.427 2.206 50 0 FEAALM CC(C)n1cnc(S(=O)(=O)NCc2cccc(Cn3cc[nH+]c3)c2)c1 ZINC000151790937 544580056 /nfs/dbraw/zinc/58/00/56/544580056.db2.gz KVDSOMLTSNKTFP-UHFFFAOYSA-N -1 2 359.455 2.187 50 0 FEAALM COc1cc(OC)c(S(=O)(=O)Nc2ccc(C(=O)[O-])cc2)c(OC)c1 ZINC000170601030 546163722 /nfs/dbraw/zinc/16/37/22/546163722.db2.gz GPQDVAHKHBQWGK-UHFFFAOYSA-N -1 2 367.379 2.211 50 0 FEAALM Cc1ccc(S(=O)(=O)Nc2cc3c(cc2C(=O)[O-])OCCO3)s1 ZINC000012605669 539568231 /nfs/dbraw/zinc/56/82/31/539568231.db2.gz SNZSGBKZALYLEC-UHFFFAOYSA-N -1 2 355.393 2.327 50 0 FEAALM COC(=O)c1c(C)cccc1NS(=O)(=O)c1cc(C(=O)[O-])cs1 ZINC000024528432 539733919 /nfs/dbraw/zinc/73/39/19/539733919.db2.gz LAUWDJXZHNGHFT-UHFFFAOYSA-N -1 2 355.393 2.342 50 0 FEAALM COc1ccc(OC)c(S(=O)(=O)Nc2cccc(F)c2C(=O)[O-])c1 ZINC000047202359 540296547 /nfs/dbraw/zinc/29/65/47/540296547.db2.gz VQZNAABYLVWOLQ-UHFFFAOYSA-N -1 2 355.343 2.342 50 0 FEAALM Cc1cc(C(=O)[O-])ccc1S(=O)(=O)Nc1ccn(C2CCOCC2)n1 ZINC000656636563 677798866 /nfs/dbraw/zinc/79/88/66/677798866.db2.gz MXWSRDSZKQMJRL-UHFFFAOYSA-N -1 2 365.411 2.042 50 0 FEAALM Cc1cc(S(=O)(=O)Nc2cccc3c2OCCO3)sc1C(=O)[O-] ZINC000055685523 540670958 /nfs/dbraw/zinc/67/09/58/540670958.db2.gz WDQRZVZPWDGKIV-UHFFFAOYSA-N -1 2 355.393 2.327 50 0 FEAALM Cc1sc(C(=O)[O-])cc1S(=O)(=O)Nc1ccn(CC(F)F)n1 ZINC000530665665 562419950 /nfs/dbraw/zinc/41/99/50/562419950.db2.gz HIKFKCHGHJIAPJ-UHFFFAOYSA-N -1 2 351.356 2.017 50 0 FEAALM COc1cc(NS(=O)(=O)c2cc(F)ccc2F)c(C(=O)[O-])cc1OC ZINC000013087519 220057814 /nfs/dbraw/zinc/05/78/14/220057814.db2.gz ZYSKUFZRVMFWFD-UHFFFAOYSA-N -1 2 373.333 2.481 50 0 FEAALM CCc1nn(C)c(CC)c1S(=O)(=O)Nc1ccc(F)c(C(=O)[O-])c1 ZINC000677185571 679666447 /nfs/dbraw/zinc/66/64/47/679666447.db2.gz ZTXFXMJHURLFDM-UHFFFAOYSA-N -1 2 355.391 2.183 50 0 FEAALM O=C([O-])c1cccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)c1 ZINC000002627774 539349768 /nfs/dbraw/zinc/34/97/68/539349768.db2.gz HZWUWYUGWFLYHH-CYBMUJFWSA-N -1 2 361.423 2.197 50 0 FEAALM O=C([O-])c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 ZINC000002627774 539349775 /nfs/dbraw/zinc/34/97/75/539349775.db2.gz HZWUWYUGWFLYHH-CYBMUJFWSA-N -1 2 361.423 2.197 50 0 FEAALM COC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc(C(=O)[O-])cc1)c2=O ZINC000032959323 539961210 /nfs/dbraw/zinc/96/12/10/539961210.db2.gz BSHCEEVOKPQYAJ-UHFFFAOYSA-N -1 2 370.386 2.218 50 0 FEAALM C[C@H](C(=O)[O-])N(C)C(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000095970093 542984701 /nfs/dbraw/zinc/98/47/01/542984701.db2.gz FOVDDRRLYBLYSW-SNVBAGLBSA-N -1 2 368.436 2.094 50 0 FEAALM CC[C@@H](Cc1ccc(NS(=O)(=O)c2c(C)nn(C)c2C)cc1)C(=O)[O-] ZINC000187047711 548248068 /nfs/dbraw/zinc/24/80/68/548248068.db2.gz ASQADNSQFLXMDI-AWEZNQCLSA-N -1 2 365.455 2.491 50 0 FEAALM CC(C)Oc1ccc(C(=O)[O-])cc1NS(=O)(=O)c1cnc2n1CCC2 ZINC000484978731 561309789 /nfs/dbraw/zinc/30/97/89/561309789.db2.gz SGVMTKFMIKSORU-UHFFFAOYSA-N -1 2 365.411 2.116 50 0 FEAALM COC[C@@H](C)n1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)[O-])c2C)n1 ZINC000489032917 561401889 /nfs/dbraw/zinc/40/18/89/561401889.db2.gz AHPNVFUMCOZXGK-LLVKDONJSA-N -1 2 367.427 2.206 50 0 FEAALM CN(Cc1nc(C(F)(F)F)cs1)C(=O)c1c[nH]c2c(cnn2C)c1=O ZINC000132808269 544244459 /nfs/dbraw/zinc/24/44/59/544244459.db2.gz ZDHHRAPYCRJCIO-UHFFFAOYSA-N -1 2 371.344 2.421 50 0 FEAALM Cc1c2cc(Cl)c(O)cc2oc(=O)c1CC(=O)N[C@@H](C(=O)[O-])C(C)C ZINC000011865662 539537323 /nfs/dbraw/zinc/53/73/23/539537323.db2.gz DGKFDADMJOAQJL-OAHLLOKOSA-N -1 2 367.785 2.228 50 0 FEAALM Cc1nn(CC(=O)[O-])c(C)c1NS(=O)(=O)c1c(C)cccc1Cl ZINC000055182944 221060663 /nfs/dbraw/zinc/06/06/63/221060663.db2.gz XRNODLXHNYEHKQ-UHFFFAOYSA-N -1 2 357.819 2.347 50 0 FEAALM Cc1sc(C(=O)[O-])cc1S(=O)(=O)Nc1cnn([C@@H]2CCOC2)c1C ZINC000582647336 672021003 /nfs/dbraw/zinc/02/10/03/672021003.db2.gz RPNNOIOSQKIJPD-SNVBAGLBSA-N -1 2 371.440 2.022 50 0 FEAALM CCC[C@@H](NC(=O)Cc1c(C)c2cc(Cl)c(O)cc2oc1=O)C(=O)[O-] ZINC000002123730 539344764 /nfs/dbraw/zinc/34/47/64/539344764.db2.gz MGKIVAFTMPEAKQ-GFCCVEGCSA-N -1 2 367.785 2.372 50 0 biogenic FEAALM COc1cc(F)c(S(=O)(=O)Nc2cccc(C(=O)[O-])c2)cc1OC ZINC000026527720 539789163 /nfs/dbraw/zinc/78/91/63/539789163.db2.gz YWZSLCACPXKAIS-UHFFFAOYSA-N -1 2 355.343 2.342 50 0 FEAALM CC(C)(C)OC(=O)N1CC[NH+](CCCNC(=O)c2ccccc2O)CC1 ZINC000058087146 221098478 /nfs/dbraw/zinc/09/84/78/221098478.db2.gz SKJIMOUZUBESGT-UHFFFAOYSA-N -1 2 363.458 2.065 50 0 FEAALM COC(=O)c1cscc1NS(=O)(=O)c1cc(C)c(C(=O)[O-])s1 ZINC000095455628 542971129 /nfs/dbraw/zinc/97/11/29/542971129.db2.gz KKHGOQCHEYVRGO-UHFFFAOYSA-N -1 2 361.422 2.404 50 0 FEAALM COc1cc(F)c(S(=O)(=O)Nc2cccc(F)c2C(=O)[O-])cc1OC ZINC000047202397 220989376 /nfs/dbraw/zinc/98/93/76/220989376.db2.gz JIIWODORBUXBBC-UHFFFAOYSA-N -1 2 373.333 2.481 50 0 FEAALM O=C([O-])Cc1ccc(NC(=O)c2c(=O)n3c4c(cccc4c2O)CC3)cc1 ZINC000101388176 222273265 /nfs/dbraw/zinc/27/32/65/222273265.db2.gz PNAJYMUHFHBDDH-UHFFFAOYSA-N -1 2 364.357 2.143 50 0 FEAALM CCC[C@H](NC(=O)Cc1c(C)c2cc(Cl)c(O)cc2oc1=O)C(=O)[O-] ZINC000002123729 539344902 /nfs/dbraw/zinc/34/49/02/539344902.db2.gz MGKIVAFTMPEAKQ-LBPRGKRZSA-N -1 2 367.785 2.372 50 0 biogenic FEAALM COC(=O)c1sccc1NS(=O)(=O)c1cc(C(=O)[O-])ccc1C ZINC000007709029 539464536 /nfs/dbraw/zinc/46/45/36/539464536.db2.gz PWVRTHBSWXYEKY-UHFFFAOYSA-N -1 2 355.393 2.342 50 0 FEAALM O=C1[C@@H]2ON=C(c3ccc(Cl)cc3)C2=C(O)N1c1ccc2c(c1)OCO2 ZINC000102558330 222299243 /nfs/dbraw/zinc/29/92/43/222299243.db2.gz DJLFQOGKQHIIKW-GOEBONIOSA-N -1 2 370.748 2.361 50 0 FEAALM O=C([O-])c1cc2c(cc1NS(=O)(=O)c1ccccc1F)OCCO2 ZINC000012541644 539564888 /nfs/dbraw/zinc/56/48/88/539564888.db2.gz BKCHAKDOMIJUKI-UHFFFAOYSA-N -1 2 353.327 2.096 50 0 FEAALM O=C([O-])c1cccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)c1 ZINC000002627773 204048246 /nfs/dbraw/zinc/04/82/46/204048246.db2.gz HZWUWYUGWFLYHH-ZDUSSCGKSA-N -1 2 361.423 2.197 50 0 FEAALM O=C([O-])c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 ZINC000002627773 204048249 /nfs/dbraw/zinc/04/82/49/204048249.db2.gz HZWUWYUGWFLYHH-ZDUSSCGKSA-N -1 2 361.423 2.197 50 0 FEAALM COc1cc(OC)c(NS(=O)(=O)c2ccccc2OC)c(C(=O)[O-])c1 ZINC000058245014 205267415 /nfs/dbraw/zinc/26/74/15/205267415.db2.gz DXHDOSKCOORGKT-UHFFFAOYSA-N -1 2 367.379 2.211 50 0 FEAALM COc1cc(NS(=O)(=O)c2ccc(F)cc2F)c(C(=O)[O-])cc1OC ZINC000013263131 206301564 /nfs/dbraw/zinc/30/15/64/206301564.db2.gz GNJXWWUYOGWPFP-UHFFFAOYSA-N -1 2 373.333 2.481 50 0 FEAALM O=C([O-])COc1cc(=O)c2c(O)c(-c3ccc4c(c3)OCCO4)coc-2c1 ZINC000020111246 206327546 /nfs/dbraw/zinc/32/75/46/206327546.db2.gz YLPRMPHWVXULJH-UHFFFAOYSA-N -1 2 370.313 2.400 50 0 FEAALM O=C([O-])c1csc(S(=O)(=O)Nc2ccc3c(c2)OCCCO3)c1 ZINC000032810994 539954574 /nfs/dbraw/zinc/95/45/74/539954574.db2.gz SKEPEXNSZGNWRR-UHFFFAOYSA-N -1 2 355.393 2.408 50 0 FEAALM COC(=O)c1ccc2c(c1)[nH]c(=S)n(CCCCCC(=O)[O-])c2=O ZINC000002969911 206157548 /nfs/dbraw/zinc/15/75/48/206157548.db2.gz XMPLMDFRCFNLJA-UHFFFAOYSA-N -1 2 350.396 2.491 50 0 FEAALM CCc1nn(C)cc1NS(=O)(=O)c1cc(C)c(Cl)c(C(=O)[O-])c1 ZINC000091021316 542790814 /nfs/dbraw/zinc/79/08/14/542790814.db2.gz TYABLZHYOUYNNR-UHFFFAOYSA-N -1 2 357.819 2.443 50 0 FEAALM Cc1cnn(C)c1S(=O)(=O)Nc1cccc(C(=O)[O-])c1OC(C)C ZINC000285196189 551718920 /nfs/dbraw/zinc/71/89/20/551718920.db2.gz SJVIXRFPTUIQRY-UHFFFAOYSA-N -1 2 353.400 2.015 50 0 FEAALM CC[C@H](C)Oc1cccc(S(=O)(=O)Nc2cnn(C)c2C(=O)[O-])c1 ZINC000656626124 677791509 /nfs/dbraw/zinc/79/15/09/677791509.db2.gz IPWMBMWLEPGJEN-JTQLQIEISA-N -1 2 353.400 2.096 50 0 FEAALM O=C([O-])CCc1nnc(SCc2ccc(Br)cc2)[nH]c1=O ZINC000004317175 204133109 /nfs/dbraw/zinc/13/31/09/204133109.db2.gz LLVHUKMGVUTUGI-UHFFFAOYSA-N -1 2 370.228 2.237 50 0 FEAALM Cc1[nH]c(=O)c(C(=O)c2cc(Br)ccc2O)cc1C(=O)[O-] ZINC000006694193 204260329 /nfs/dbraw/zinc/26/03/29/204260329.db2.gz CFWIDQWDROMJJL-UHFFFAOYSA-N -1 2 352.140 2.081 50 0 FEAALM O=C([O-])c1cc(NS(=O)(=O)c2cccs2)ccc1N1CCOCC1 ZINC000032962214 539961173 /nfs/dbraw/zinc/96/11/73/539961173.db2.gz POAPDUDUDJEQDG-UHFFFAOYSA-N -1 2 368.436 2.084 50 0 FEAALM Cc1noc(C2CC2)c1NS(=O)(=O)c1ccc(OCC(=O)[O-])c(F)c1 ZINC000463781167 560824085 /nfs/dbraw/zinc/82/40/85/560824085.db2.gz HMMXTUQZGUVDJC-UHFFFAOYSA-N -1 2 370.358 2.264 50 0 FEAALM COC(=O)c1sccc1S(=O)(=O)Nc1ccc(F)c(C(=O)[O-])c1 ZINC000012816206 206297602 /nfs/dbraw/zinc/29/76/02/206297602.db2.gz ZHBTUDCEOZBWFA-UHFFFAOYSA-N -1 2 359.356 2.173 50 0 FEAALM O=C([O-])c1ccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)cc1 ZINC000002631683 539350182 /nfs/dbraw/zinc/35/01/82/539350182.db2.gz UVNKGGGHQLLTDY-ZDUSSCGKSA-N -1 2 361.423 2.197 50 0 FEAALM O=C([O-])c1ccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)cc1 ZINC000002631683 539350185 /nfs/dbraw/zinc/35/01/85/539350185.db2.gz UVNKGGGHQLLTDY-ZDUSSCGKSA-N -1 2 361.423 2.197 50 0 FEAALM COc1cc(C(=O)[O-])c(NS(=O)(=O)c2cccs2)c(OC)c1OC ZINC000008718241 207243968 /nfs/dbraw/zinc/24/39/68/207243968.db2.gz DNJUKHZLOKBIDP-UHFFFAOYSA-N -1 2 373.408 2.273 50 0 FEAALM COc1cc(OC)c(S(=O)(=O)Nc2cccc(C(=O)[O-])c2)c(OC)c1 ZINC000170601024 209541616 /nfs/dbraw/zinc/54/16/16/209541616.db2.gz UNHPIVZIKLHEMZ-UHFFFAOYSA-N -1 2 367.379 2.211 50 0 FEAALM CCc1nn(C)cc1NS(=O)(=O)c1cc(C(=O)[O-])cc(Cl)c1C ZINC000091021725 542790850 /nfs/dbraw/zinc/79/08/50/542790850.db2.gz LCVZACCDZYEWLV-UHFFFAOYSA-N -1 2 357.819 2.443 50 0 FEAALM Cc1sc(C(=O)[O-])cc1S(=O)(=O)Nc1cnn([C@H]2CCOC2)c1C ZINC000582647335 672021078 /nfs/dbraw/zinc/02/10/78/672021078.db2.gz RPNNOIOSQKIJPD-JTQLQIEISA-N -1 2 371.440 2.022 50 0 FEAALM Cc1cc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)sc1C(=O)[O-] ZINC000045774641 209329419 /nfs/dbraw/zinc/32/94/19/209329419.db2.gz NAKHFGPOQLOWKE-UHFFFAOYSA-N -1 2 355.393 2.327 50 0 FEAALM CCn1nc(C)c(NS(=O)(=O)c2cc(C(=O)[O-])cc(F)c2C)c1C ZINC000076041166 542227080 /nfs/dbraw/zinc/22/70/80/542227080.db2.gz RVEQGKCJTGRGII-UHFFFAOYSA-N -1 2 355.391 2.466 50 0 FEAALM O=C([O-])CCCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000002736567 539351890 /nfs/dbraw/zinc/35/18/90/539351890.db2.gz NHJYQRNRXQVGBW-UHFFFAOYSA-N -1 2 369.424 2.137 50 0 FEAALM COc1cc2[n-]c(O)c(C(=O)NCCc3ccccc3)c(=O)c2cc1OC ZINC000017823262 539644080 /nfs/dbraw/zinc/64/40/80/539644080.db2.gz INCVKJVTJIVAQL-UHFFFAOYSA-N -1 2 368.389 2.223 50 0 FEAALM COc1ccc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2OC)c(OC)c1 ZINC000001050066 219359072 /nfs/dbraw/zinc/35/90/72/219359072.db2.gz XUYMOMCZANCCQH-UHFFFAOYSA-N -1 2 367.379 2.211 50 0 FEAALM O=C([O-])c1csc(S(=O)(=O)Nc2ccc3[nH]c(=O)sc3c2)c1 ZINC000072306282 541798211 /nfs/dbraw/zinc/79/82/11/541798211.db2.gz PKMDVCVYMKAFQC-UHFFFAOYSA-N -1 2 356.406 2.150 50 0 FEAALM CC[C@H](Cc1ccc(NS(=O)(=O)c2c(C)nn(C)c2C)cc1)C(=O)[O-] ZINC000187047730 327999086 /nfs/dbraw/zinc/99/90/86/327999086.db2.gz ASQADNSQFLXMDI-CQSZACIVSA-N -1 2 365.455 2.491 50 0 FEAALM CCn1cc(S(=O)(=O)Nc2ccc(C(=O)[O-])c(C(F)(F)F)c2)cn1 ZINC000095428144 209049001 /nfs/dbraw/zinc/04/90/01/209049001.db2.gz GRNQCHWWOAVGPX-UHFFFAOYSA-N -1 2 363.317 2.421 50 0 FEAALM COC(=O)c1ccc(C)c(NS(=O)(=O)c2cc(C(=O)[O-])cs2)c1 ZINC000023806035 539720684 /nfs/dbraw/zinc/72/06/84/539720684.db2.gz HJDWABBLPPMDIT-UHFFFAOYSA-N -1 2 355.393 2.342 50 0 FEAALM Cc1cc(S(=O)(=O)Nc2ccn(C3CCOCC3)n2)ccc1C(=O)[O-] ZINC000656636471 677798648 /nfs/dbraw/zinc/79/86/48/677798648.db2.gz HQEYOXKZCUVQFA-UHFFFAOYSA-N -1 2 365.411 2.042 50 0 FEAALM Cc1ccc(NC(=O)COc2ccccc2[P@@](=O)([O-])O)cc1Cl ZINC000008990311 207254227 /nfs/dbraw/zinc/25/42/27/207254227.db2.gz JCYNTNGZTKZTHN-UHFFFAOYSA-N -1 2 355.714 2.469 50 0 FEAALM Cc1ccc(NC(=O)COc2ccccc2[P@](=O)([O-])O)cc1Cl ZINC000008990311 207254230 /nfs/dbraw/zinc/25/42/30/207254230.db2.gz JCYNTNGZTKZTHN-UHFFFAOYSA-N -1 2 355.714 2.469 50 0 FEAALM C[C@@H](C(=O)[O-])N(C)C(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000095970092 209090784 /nfs/dbraw/zinc/09/07/84/209090784.db2.gz FOVDDRRLYBLYSW-JTQLQIEISA-N -1 2 368.436 2.094 50 0 FEAALM COC[C@H](C)n1ccc(NS(=O)(=O)c2cc(C)c(C)c(C(=O)[O-])c2)n1 ZINC000489025427 561401908 /nfs/dbraw/zinc/40/19/08/561401908.db2.gz WGOKEVBKRXICSU-NSHDSACASA-N -1 2 367.427 2.206 50 0 FEAALM O=C([N-]C(=O)c1ccccc1)OCCOC(=O)NC(=O)c1ccccc1 ZINC000001893152 539343653 /nfs/dbraw/zinc/34/36/53/539343653.db2.gz WCIXJBYZPKELHL-UHFFFAOYSA-N -1 2 356.334 2.120 50 0 FEAALM CCc1ccc(NC(=O)CSc2[nH]c(=O)c(C(=O)[O-])cc2C#N)cc1 ZINC000004136129 539377802 /nfs/dbraw/zinc/37/78/02/539377802.db2.gz SFNQEUHTVXTMHE-UHFFFAOYSA-N -1 2 357.391 2.238 50 0 FEAALM O=C1[C@@H]2ON=C(c3ccc(Cl)cc3)C2=C(O)N1c1ccc2c(c1)OCO2 ZINC000102558326 222299818 /nfs/dbraw/zinc/29/98/18/222299818.db2.gz DJLFQOGKQHIIKW-GDBMZVCRSA-N -1 2 370.748 2.361 50 0 FEAALM COc1ccc(CC(=O)[O-])cc1S(=O)(=O)Nc1ccc(F)cc1OC ZINC000057117344 540769121 /nfs/dbraw/zinc/76/91/21/540769121.db2.gz QUHMMRRQLDQCHN-UHFFFAOYSA-N -1 2 369.370 2.271 50 0 FEAALM CC(=O)c1ccc(N2C(=O)[C@H]3ON=C(c4ccc(F)cc4)C3=C2O)cc1 ZINC000101344462 222270462 /nfs/dbraw/zinc/27/04/62/222270462.db2.gz UDEGEESKVKSFDT-RDJZCZTQSA-N -1 2 352.321 2.321 50 0 FEAALM CCCCCN(C)c1ccc(F)cc1C[N@@H+]1CCN2C(=O)NC(=O)[C@H]2C1 ZINC000252513151 549672196 /nfs/dbraw/zinc/67/21/96/549672196.db2.gz XQSPDIKZWJAUDY-QGZVFWFLSA-N -1 2 362.449 2.188 50 0 FEAALM COc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1ccc(F)cc1OC ZINC000026546443 539789910 /nfs/dbraw/zinc/78/99/10/539789910.db2.gz GVQZUWNGRYYLCB-UHFFFAOYSA-N -1 2 355.343 2.342 50 0 FEAALM Cc1ccccc1/C=C1/C(=O)NC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000000302749 525039997 /nfs/dbraw/zinc/03/99/97/525039997.db2.gz JZYMQYJOPYQMMG-GDNBJRDFSA-N -1 2 350.330 2.360 50 0 FEAALM Cc1c2cc(Cl)c(O)cc2oc(=O)c1CC(=O)N[C@H](C(=O)[O-])C(C)C ZINC000002123623 539344825 /nfs/dbraw/zinc/34/48/25/539344825.db2.gz DGKFDADMJOAQJL-HNNXBMFYSA-N -1 2 367.785 2.228 50 0 biogenic FEAALM COc1cc(F)c(S(=O)(=O)Nc2ccc(F)cc2C(=O)[O-])cc1OC ZINC000045797175 540227981 /nfs/dbraw/zinc/22/79/81/540227981.db2.gz IKCSXXHHGNDTQU-UHFFFAOYSA-N -1 2 373.333 2.481 50 0 FEAALM COc1ccc(CC(=O)[O-])cc1S(=O)(=O)Nc1cc(F)cc(F)c1 ZINC000048365307 221010959 /nfs/dbraw/zinc/01/09/59/221010959.db2.gz ZJAZDIGOMDOODY-UHFFFAOYSA-N -1 2 357.334 2.401 50 0 FEAALM COC[C@H](C)n1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)[O-])c2C)n1 ZINC000489032918 561401835 /nfs/dbraw/zinc/40/18/35/561401835.db2.gz AHPNVFUMCOZXGK-NSHDSACASA-N -1 2 367.427 2.206 50 0 FEAALM O=C([O-])c1ccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)cc1 ZINC000002631684 539349879 /nfs/dbraw/zinc/34/98/79/539349879.db2.gz UVNKGGGHQLLTDY-CYBMUJFWSA-N -1 2 361.423 2.197 50 0 FEAALM O=C([O-])c1ccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)cc1 ZINC000002631684 539349885 /nfs/dbraw/zinc/34/98/85/539349885.db2.gz UVNKGGGHQLLTDY-CYBMUJFWSA-N -1 2 361.423 2.197 50 0 FEAALM O=c1cnnc(SCc2ccc(CSc3nncc(=O)[nH]3)cc2)[n-]1 ZINC000005928343 539419972 /nfs/dbraw/zinc/41/99/72/539419972.db2.gz UBVXTMIKZMADOT-UHFFFAOYSA-N -1 2 360.424 2.052 50 0 FEAALM O=C(O)C[C@H](NC(=O)c1ccc2noc(-c3ccccc3)c2c1)C(=O)[O-] ZINC000009484814 539502660 /nfs/dbraw/zinc/50/26/60/539502660.db2.gz WCUKVGYFXBBMIQ-AWEZNQCLSA-N -1 2 354.318 2.153 50 0 FEAALM COC(=O)c1sccc1S(=O)(=O)Nc1cc(C(=O)[O-])ccc1C ZINC000003893881 539374011 /nfs/dbraw/zinc/37/40/11/539374011.db2.gz CKFKONMSELPWBW-UHFFFAOYSA-N -1 2 355.393 2.342 50 0 FEAALM COc1ccc(NC(=O)COc2ccccc2[P@@](=O)([O-])O)cc1Cl ZINC000009485130 539503255 /nfs/dbraw/zinc/50/32/55/539503255.db2.gz CTCXFZCTKSELOJ-UHFFFAOYSA-N -1 2 371.713 2.169 50 0 FEAALM COc1ccc(NC(=O)COc2ccccc2[P@](=O)([O-])O)cc1Cl ZINC000009485130 539503259 /nfs/dbraw/zinc/50/32/59/539503259.db2.gz CTCXFZCTKSELOJ-UHFFFAOYSA-N -1 2 371.713 2.169 50 0 FEAALM O=C([O-])c1csc(S(=O)(=O)Nc2ccccc2N2CCOCC2)c1 ZINC000012532568 132373402 /nfs/dbraw/zinc/37/34/02/132373402.db2.gz GAGQWIISZUDQNV-UHFFFAOYSA-N -1 2 368.436 2.084 50 0 FEAALM Cc1c2cc(Cl)c(O)cc2oc(=O)c1CCC(=O)NCCCC(=O)[O-] ZINC000002123680 539344583 /nfs/dbraw/zinc/34/45/83/539344583.db2.gz DDBWUJFCVDXISI-UHFFFAOYSA-N -1 2 367.785 2.374 50 0 biogenic FEAALM Cc1c2cc(Cl)c(O)cc2oc(=O)c1CC(=O)N1CCC[C@H]1C(=O)[O-] ZINC000004073877 539376320 /nfs/dbraw/zinc/37/63/20/539376320.db2.gz VRRXPGYLVVFZPL-LBPRGKRZSA-N -1 2 365.769 2.079 50 0 biogenic FEAALM O=C([O-])c1csc(S(=O)(=O)Nc2cccc(C(=O)NC3CC3)c2)c1 ZINC000023818058 539720575 /nfs/dbraw/zinc/72/05/75/539720575.db2.gz PLOWXFVYORMUHK-UHFFFAOYSA-N -1 2 366.420 2.139 50 0 FEAALM COc1cc2[n-]c(O)c(C(=O)NCc3ccc(F)cc3)c(=O)c2cc1OC ZINC000015952710 220173991 /nfs/dbraw/zinc/17/39/91/220173991.db2.gz IDDKHNOWTQNTKC-UHFFFAOYSA-N -1 2 372.352 2.320 50 0 FEAALM