smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(c1ccc(Cl)s1)N1CC(n2cc(-c3ccccc3)nn2)C1 ZINC000217671072 241267128 /nfs/dbraw/zinc/26/71/28/241267128.db2.gz CHLMRGJDGSZVIF-UHFFFAOYSA-N 0 0 344.827 3.357 40 70 EGIBRN Cc1ccccc1Cn1cc([C@@H]2OCCN2c2ccc(F)cc2)nn1 ZINC000216769913 241210285 /nfs/dbraw/zinc/21/02/85/241210285.db2.gz AJUFFYSVCNUXLK-IBGZPJMESA-N 0 0 338.386 3.309 40 70 EGIBRN Cc1cccc(Cn2cc([C@@H]3OCCN3Cc3ccccc3)nn2)c1 ZINC000216771970 241211190 /nfs/dbraw/zinc/21/11/90/241211190.db2.gz PHZSZFCXEUSLES-FQEVSTJZSA-N 0 0 334.423 3.166 40 70 EGIBRN Cc1csc(C(=O)N2CCC[C@@H](Cc3nc(C4CC4)no3)C2)c1 ZINC000217813844 241277464 /nfs/dbraw/zinc/27/74/64/241277464.db2.gz GOOLROHFTHEJQK-LBPRGKRZSA-N 0 0 331.441 3.412 40 70 EGIBRN O=C(Nc1ccccc1)N1CCC[C@H](Cc2nc(C3CC3)no2)C1 ZINC000217817487 241277652 /nfs/dbraw/zinc/27/76/52/241277652.db2.gz FVEDQCWMFHTYID-CYBMUJFWSA-N 0 0 326.400 3.434 40 70 EGIBRN CCN(CC)C(=O)Nc1cc(Br)c(OC)cc1OC ZINC000161076063 205183153 /nfs/dbraw/zinc/18/31/53/205183153.db2.gz ZWRFDEKXCSZHSD-UHFFFAOYSA-N 0 0 331.210 3.340 40 70 EGIBRN CCc1nnc(CN2CCC(n3c4ccccc4nc3CC)CC2)[nH]1 ZINC000160243795 455441879 /nfs/dbraw/zinc/44/18/79/455441879.db2.gz QRWWABBZCUFFGO-UHFFFAOYSA-N 0 0 338.459 3.116 40 70 EGIBRN COc1ccc2c(c1)CCC[C@]2(O)CNC(=O)Nc1cccs1 ZINC000218012598 241292230 /nfs/dbraw/zinc/29/22/30/241292230.db2.gz ZBXLDUFEIQTSMV-KRWDZBQOSA-N 0 0 332.425 3.102 40 70 EGIBRN CCOc1ccc(CCCNC(=O)c2cc(OC)cc(OC)c2)cc1 ZINC000218174750 241304346 /nfs/dbraw/zinc/30/43/46/241304346.db2.gz NCLRXYQAYVZDQC-UHFFFAOYSA-N 0 0 343.423 3.465 40 70 EGIBRN CCCO[C@H]1CCCN(C(=O)Nc2cc(C(=O)OC)cs2)CC1 ZINC000160947637 206319581 /nfs/dbraw/zinc/31/95/81/206319581.db2.gz FJUUJVNTNADMPU-ZDUSSCGKSA-N 0 0 340.445 3.348 40 70 EGIBRN Cn1cnnc1Sc1ccc(NC(=O)c2ccccn2)cc1Cl ZINC000160436469 527531875 /nfs/dbraw/zinc/53/18/75/527531875.db2.gz NCBSNKCQGYLGMO-UHFFFAOYSA-N 0 0 345.815 3.267 40 70 EGIBRN O=C(c1ccco1)N1CCC[C@H](c2nnc(-c3ccccc3F)o2)C1 ZINC000216645504 241202843 /nfs/dbraw/zinc/20/28/43/241202843.db2.gz RFNFOYSDODAQJP-LBPRGKRZSA-N 0 0 341.342 3.489 40 70 EGIBRN CN1C(=O)CS[C@@H]1c1ccn(-c2cccc(Br)c2)c1 ZINC000216705222 241203359 /nfs/dbraw/zinc/20/33/59/241203359.db2.gz XAXIUOLTUIMASG-CQSZACIVSA-N 0 0 337.242 3.444 40 70 EGIBRN COCCN1C(=O)CS[C@H]1c1ccn(-c2ccc(Cl)cc2)c1 ZINC000216678719 241203964 /nfs/dbraw/zinc/20/39/64/241203964.db2.gz MUGKYTLRGDUNKA-INIZCTEOSA-N 0 0 336.844 3.351 40 70 EGIBRN COc1ccc(CSCC(=O)NCCOc2ccc(C)cc2)cc1 ZINC000218113344 241297368 /nfs/dbraw/zinc/29/73/68/241297368.db2.gz FSHZZRJAXDVPQS-UHFFFAOYSA-N 0 0 345.464 3.432 40 70 EGIBRN Cc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(C)cc3)[C@H]2C(N)=S)cc1 ZINC000218552690 241331086 /nfs/dbraw/zinc/33/10/86/241331086.db2.gz WJWVWBUSRABZDL-YESZJQIVSA-N 0 0 345.489 3.145 40 70 EGIBRN CN(C)C(=O)C(C)(C)NCc1nc(-c2c(F)cccc2F)cs1 ZINC000160558071 323223246 /nfs/dbraw/zinc/22/32/46/323223246.db2.gz ZIOWYSOCMPGQDL-UHFFFAOYSA-N 0 0 339.411 3.045 40 70 EGIBRN COc1ccc2c(c1)[C@@H](NC(=O)COc1ccccc1)CC(C)(C)O2 ZINC000217823202 456033626 /nfs/dbraw/zinc/03/36/26/456033626.db2.gz RNFDLCVBVSPUHG-KRWDZBQOSA-N 0 0 341.407 3.493 40 70 EGIBRN COc1ccc(/C=C/C(=O)NCCCc2cccc(OC)c2)cc1 ZINC000217917250 536586360 /nfs/dbraw/zinc/58/63/60/536586360.db2.gz HKQQXPKQUBKYRK-JLHYYAGUSA-N 0 0 325.408 3.466 40 70 EGIBRN Cc1ccc(CN2CCO[C@@H]2c2cn(Cc3ccccc3)nn2)cc1 ZINC000216773566 241210423 /nfs/dbraw/zinc/21/04/23/241210423.db2.gz URZWWDSJNNYJIR-HXUWFJFHSA-N 0 0 334.423 3.166 40 70 EGIBRN COc1ccc(OC[C@H](C)NC(=O)CSc2ccccc2)cc1 ZINC000217971160 241287089 /nfs/dbraw/zinc/28/70/89/241287089.db2.gz MAHFZJPQWQJAJE-AWEZNQCLSA-N 0 0 331.437 3.371 40 70 EGIBRN Cc1ccc([C@@H]2[C@@H](C(N)=S)[C@@H]2S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000218552752 292236640 /nfs/dbraw/zinc/23/66/40/292236640.db2.gz WJWVWBUSRABZDL-BRWVUGGUSA-N 0 0 345.489 3.145 40 70 EGIBRN CON(Cc1ccccc1)C(=O)Nc1ccc([S@](C)=O)c(F)c1 ZINC000161149035 455540186 /nfs/dbraw/zinc/54/01/86/455540186.db2.gz DRKGIQBFKNGVBE-HSZRJFAPSA-N 0 0 336.388 3.159 40 70 EGIBRN COc1ccc(-c2nnc([C@H]3CCCN(C(=O)C(C)C)C3)o2)cc1 ZINC000216663625 241204283 /nfs/dbraw/zinc/20/42/83/241204283.db2.gz HBRAERLVKNFMJQ-AWEZNQCLSA-N 0 0 329.400 3.107 40 70 EGIBRN COc1ccccc1-c1nnc([C@@H]2CCCN(C(=O)C(C)C)C2)o1 ZINC000216662940 241205223 /nfs/dbraw/zinc/20/52/23/241205223.db2.gz RHAWPMQVYRWRKE-CYBMUJFWSA-N 0 0 329.400 3.107 40 70 EGIBRN Cc1ccc(Cn2cc([C@@H]3OCCN3c3cccc(C)c3)nn2)cc1 ZINC000216758943 241208206 /nfs/dbraw/zinc/20/82/06/241208206.db2.gz WMNDCSOWDJVRCU-FQEVSTJZSA-N 0 0 334.423 3.479 40 70 EGIBRN Cc1ccc(CN2CCO[C@H]2c2cn(Cc3ccccc3)nn2)cc1 ZINC000216773607 241210295 /nfs/dbraw/zinc/21/02/95/241210295.db2.gz URZWWDSJNNYJIR-FQEVSTJZSA-N 0 0 334.423 3.166 40 70 EGIBRN COc1ccc(OCC(=O)NCCCc2ccc(Cl)cc2)cc1 ZINC000217839226 241277803 /nfs/dbraw/zinc/27/78/03/241277803.db2.gz QERCWLMKTTTYJU-UHFFFAOYSA-N 0 0 333.815 3.476 40 70 EGIBRN Cc1ccc(OC[C@@H](C)NC(=O)/C=C/c2ccc3c(c2)OCO3)cc1 ZINC000217929662 241285403 /nfs/dbraw/zinc/28/54/03/241285403.db2.gz SWPSCZWQYITFMR-WCLQSUPFSA-N 0 0 339.391 3.321 40 70 EGIBRN Cc1ccc(OC[C@H](C)NC(=O)/C=C/c2ccc3c(c2)OCO3)cc1 ZINC000217929736 241286529 /nfs/dbraw/zinc/28/65/29/241286529.db2.gz SWPSCZWQYITFMR-WGPYJDKQSA-N 0 0 339.391 3.321 40 70 EGIBRN COC(=O)c1cn(C(=O)COc2ccccc2F)c2ccccc12 ZINC000218742254 241340585 /nfs/dbraw/zinc/34/05/85/241340585.db2.gz YHIWILJAHDYBNO-UHFFFAOYSA-N 0 0 327.311 3.286 40 70 EGIBRN O=C(c1ccco1)N1CCC[C@@H](c2nnc(-c3ccc(F)cc3)o2)C1 ZINC000216643188 241200795 /nfs/dbraw/zinc/20/07/95/241200795.db2.gz FLBTUTUMQRIZNF-CYBMUJFWSA-N 0 0 341.342 3.489 40 70 EGIBRN COc1ccc(OC[C@H](C)NC(=O)[C@H](C)Oc2cccc(C)c2)cc1 ZINC000218684973 241339374 /nfs/dbraw/zinc/33/93/74/241339374.db2.gz YYXJENULFKWLIR-HOTGVXAUSA-N 0 0 343.423 3.355 40 70 EGIBRN Cc1cccc([C@H](NC(=O)NCC2(CO)CCOCC2)C(C)(C)C)c1 ZINC000159469689 206246648 /nfs/dbraw/zinc/24/66/48/206246648.db2.gz PUSXYIXYCBLHKV-KRWDZBQOSA-N 0 0 348.487 3.171 40 70 EGIBRN Cc1cccnc1CNC(=O)Nc1ccnn1Cc1ccccc1F ZINC000160566049 455474657 /nfs/dbraw/zinc/47/46/57/455474657.db2.gz PYFPQGUPAWGWIK-UHFFFAOYSA-N 0 0 339.374 3.096 40 70 EGIBRN Cc1ccc(CCC(=O)NCCSC2CCOCC2)cc1F ZINC000217704212 241270757 /nfs/dbraw/zinc/27/07/57/241270757.db2.gz ODMWJWUWSHRIJJ-UHFFFAOYSA-N 0 0 325.449 3.095 40 70 EGIBRN COc1ccc(CSCC(=O)Nc2ccc3c(c2)OCCO3)cc1 ZINC000218111422 241297869 /nfs/dbraw/zinc/29/78/69/241297869.db2.gz VRRCVCVISYTDIF-UHFFFAOYSA-N 0 0 345.420 3.338 40 70 EGIBRN Cc1ccc(/C=C/C(=O)NCc2nc(-c3cccs3)no2)cc1 ZINC000218182250 241303739 /nfs/dbraw/zinc/30/37/39/241303739.db2.gz PCIWZEKLBJEYCY-CMDGGOBGSA-N 0 0 325.393 3.436 40 70 EGIBRN COc1cc(C(=O)c2coc3cc(O)ccc23)cc(OC)c1OC ZINC000218709295 241339000 /nfs/dbraw/zinc/33/90/00/241339000.db2.gz SPNALFSQTMYZFL-UHFFFAOYSA-N 0 0 328.320 3.395 40 70 EGIBRN CC[C@H](C)NC(=O)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2C ZINC000216890374 280748506 /nfs/dbraw/zinc/74/85/06/280748506.db2.gz YXBKUABCJPTDPH-LBPRGKRZSA-N 0 0 344.436 3.020 40 70 EGIBRN CCc1ccc([C@H]2[C@@H](S(=O)(=O)c3ccccc3)[C@H]2C(N)=S)cc1 ZINC000218616666 288574815 /nfs/dbraw/zinc/57/48/15/288574815.db2.gz SDPKDTJNWJCDHA-IXDOHACOSA-N 0 0 345.489 3.091 40 70 EGIBRN COc1ccccc1CCCNC(=O)[C@H](C)Oc1ccc(F)cc1 ZINC000218698563 537029842 /nfs/dbraw/zinc/02/98/42/537029842.db2.gz LOCGCMKKMOGJNJ-AWEZNQCLSA-N 0 0 331.387 3.351 40 70 EGIBRN CSc1nc(Nc2ccc(C)c(C)c2)cc(N2CCN(C)CC2)n1 ZINC000216850796 241214851 /nfs/dbraw/zinc/21/48/51/241214851.db2.gz RUJRHJBECNFBNV-UHFFFAOYSA-N 0 0 343.500 3.311 40 70 EGIBRN Cc1[nH]c2ccccc2c(=O)c1CCC(=O)NCCc1ccccc1 ZINC000217433113 241251349 /nfs/dbraw/zinc/25/13/49/241251349.db2.gz QTALDGXDXIKUPC-UHFFFAOYSA-N 0 0 334.419 3.128 40 70 EGIBRN COc1ccc(OC[C@H](C)NC(=O)[C@H](C)Oc2ccc(F)cc2)cc1 ZINC000218699065 241339595 /nfs/dbraw/zinc/33/95/95/241339595.db2.gz PPZOXMGGUUWDFB-KBPBESRZSA-N 0 0 347.386 3.185 40 70 EGIBRN COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)COc1ccccc1 ZINC000217823405 536994885 /nfs/dbraw/zinc/99/48/85/536994885.db2.gz ZVRKXJVVULZFMN-KRWDZBQOSA-N 0 0 341.407 3.493 40 70 EGIBRN CCOc1ccc(-n2ccc([C@H]3SCC(=O)N3CCOC)c2)cc1 ZINC000216679746 241204347 /nfs/dbraw/zinc/20/43/47/241204347.db2.gz NCLNXCUYPILWQO-GOSISDBHSA-N 0 0 346.452 3.096 40 70 EGIBRN Clc1cccc(Cn2cc([C@@H]3OCCN3Cc3ccco3)nn2)c1 ZINC000216779896 241211349 /nfs/dbraw/zinc/21/13/49/241211349.db2.gz LVNYOXMISUYBQI-KRWDZBQOSA-N 0 0 344.802 3.104 40 70 EGIBRN COc1ccc(CCCNC(=O)/C=C/c2ccc3c(c2)OCO3)cc1 ZINC000217928362 241283126 /nfs/dbraw/zinc/28/31/26/241283126.db2.gz JDKDVBHFVCTLAY-YRNVUSSQSA-N 0 0 339.391 3.186 40 70 EGIBRN COc1ccc(/C=C/C(=O)N[C@H](C)COc2ccc(OC)cc2)cc1 ZINC000217917543 536592405 /nfs/dbraw/zinc/59/24/05/536592405.db2.gz ZXZCWYDOGYJHMO-MRHLJLSQSA-N 0 0 341.407 3.301 40 70 EGIBRN CCCC(=O)N1CCC(c2nnc(-c3ccccc3OC)o2)CC1 ZINC000216634212 241201085 /nfs/dbraw/zinc/20/10/85/241201085.db2.gz OCWSAHXEUFWEGO-UHFFFAOYSA-N 0 0 329.400 3.251 40 70 EGIBRN Cc1ccccc1OCC(=O)NCCCN1CCCc2ccccc21 ZINC000217829288 241276605 /nfs/dbraw/zinc/27/66/05/241276605.db2.gz NOWXEXUJXQHCFA-UHFFFAOYSA-N 0 0 338.451 3.333 40 70 EGIBRN Cc1cccc(N2CCO[C@@H]2c2cn(Cc3ccccc3C)nn2)c1 ZINC000216758723 241208874 /nfs/dbraw/zinc/20/88/74/241208874.db2.gz DMTFHHUQMQXYFE-HXUWFJFHSA-N 0 0 334.423 3.479 40 70 EGIBRN Cc1cccc(N2CCO[C@@H]2c2cn(Cc3ccccc3F)nn2)c1 ZINC000216759370 241211126 /nfs/dbraw/zinc/21/11/26/241211126.db2.gz CXPGKUBEFJYINE-LJQANCHMSA-N 0 0 338.386 3.309 40 70 EGIBRN Cc1nnsc1C(=O)N(Cc1cc(C2CC2)n(C)n1)C1CCCC1 ZINC000217899810 241282896 /nfs/dbraw/zinc/28/28/96/241282896.db2.gz KGNUQVGBTGSJSY-UHFFFAOYSA-N 0 0 345.472 3.042 40 70 EGIBRN Cc1noc(-c2c3c(sc2NC(=O)c2cccs2)COCC3)n1 ZINC000217964227 241288052 /nfs/dbraw/zinc/28/80/52/241288052.db2.gz NUWICHPGDOMUOL-UHFFFAOYSA-N 0 0 347.421 3.493 40 70 EGIBRN Cc1ccccc1OC[C@@H](C)NC(=O)[C@H](C)Oc1ccc(F)cc1 ZINC000218700661 241338182 /nfs/dbraw/zinc/33/81/82/241338182.db2.gz XFDLIESELTYSAY-CABCVRRESA-N 0 0 331.387 3.485 40 70 EGIBRN CCc1ccc(N2CCO[C@H]2c2cn(Cc3ccccc3)nn2)cc1 ZINC000216767971 536184907 /nfs/dbraw/zinc/18/49/07/536184907.db2.gz YRWIVCDCIMDGQM-FQEVSTJZSA-N 0 0 334.423 3.424 40 70 EGIBRN COc1ccccc1CCCNC(=O)COc1ccc(Cl)cc1 ZINC000217829917 537030013 /nfs/dbraw/zinc/03/00/13/537030013.db2.gz JYAWBNKVZIQVKR-UHFFFAOYSA-N 0 0 333.815 3.476 40 70 EGIBRN Cc1ccc(N2CCO[C@@H]2c2cn(Cc3ccc(F)cc3)nn2)cc1 ZINC000216761376 241211196 /nfs/dbraw/zinc/21/11/96/241211196.db2.gz GSDLTIPBHALIPZ-LJQANCHMSA-N 0 0 338.386 3.309 40 70 EGIBRN CCCCNC(=O)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2C ZINC000216890906 241217760 /nfs/dbraw/zinc/21/77/60/241217760.db2.gz WRHQIJIHALKTAW-UHFFFAOYSA-N 0 0 344.436 3.022 40 70 EGIBRN O=C(Cc1ccccc1Cl)Nc1cnn(CC2CCOCC2)c1 ZINC000218219408 241306221 /nfs/dbraw/zinc/30/62/21/241306221.db2.gz KJOTTYCFSXMZJF-UHFFFAOYSA-N 0 0 333.819 3.144 40 70 EGIBRN COc1ccccc1OCC(=O)NCCCc1ccc(Cl)cc1 ZINC000217945391 241285338 /nfs/dbraw/zinc/28/53/38/241285338.db2.gz ZVMBHCAZPZNGNE-UHFFFAOYSA-N 0 0 333.815 3.476 40 70 EGIBRN COc1ccc(OC[C@H](C)NC(=O)/C=C/c2ccccc2OC)cc1 ZINC000217965412 241288707 /nfs/dbraw/zinc/28/87/07/241288707.db2.gz NLSKKQRQJBUDJJ-NRUITVPNSA-N 0 0 341.407 3.301 40 70 EGIBRN O=C(CCSc1ccccc1)Nc1cnn(CC2CCOCC2)c1 ZINC000218222194 241305595 /nfs/dbraw/zinc/30/55/95/241305595.db2.gz NTWQUGBXGAYVFV-UHFFFAOYSA-N 0 0 345.468 3.431 40 70 EGIBRN CC[C@H](NC(=O)N1CCN(Cc2ccccn2)CC1)c1cccs1 ZINC000159500367 455380490 /nfs/dbraw/zinc/38/04/90/455380490.db2.gz YGJRSTTZCLBRFA-INIZCTEOSA-N 0 0 344.484 3.122 40 70 EGIBRN CON(Cc1ccccc1)C(=O)Nc1ccc([S@@](C)=O)c(F)c1 ZINC000161149150 455540335 /nfs/dbraw/zinc/54/03/35/455540335.db2.gz DRKGIQBFKNGVBE-QHCPKHFHSA-N 0 0 336.388 3.159 40 70 EGIBRN CC[C@@H](Oc1ccc(OC)cc1)C(=O)NCCN(C)c1ccccc1 ZINC000218756299 535817904 /nfs/dbraw/zinc/81/79/04/535817904.db2.gz DRBBRTHLYDBHEZ-LJQANCHMSA-N 0 0 342.439 3.105 40 70 EGIBRN COc1ccccc1C(=O)N1CCC[C@H](Cc2nc(C3CC3)no2)C1 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