smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(S(=O)(=O)NCC(=O)Nc2c(F)cccc2F)cc1 ZINC000217489788 485530786 /nfs/dbraw/zinc/53/07/86/485530786.db2.gz NIDVTGCXOOTIMP-UHFFFAOYSA-N 0 0 340.351 2.190 40 70 EEIBRN O=C(c1cccc(Cl)c1)N1CC(N2C(=O)[C@@H]3CC=CC[C@@H]3C2=O)C1 ZINC000217731551 241273145 /nfs/dbraw/zinc/27/31/45/241273145.db2.gz RIYQKUBTKJMJMH-GASCZTMLSA-N 0 0 344.798 2.116 40 70 EEIBRN Cc1cc(N2CCC[C@H]2CN2CCOCC2)nc(-c2ccncc2)n1 ZINC000160405963 463336203 /nfs/dbraw/zinc/33/62/03/463336203.db2.gz VCOXSMFRGBUIHS-KRWDZBQOSA-N 0 0 339.443 2.148 40 70 EEIBRN CS(=O)(=O)N1CCC[C@@H](Cc2nc(-c3ccccc3F)no2)C1 ZINC000217802967 241274591 /nfs/dbraw/zinc/27/45/91/241274591.db2.gz LTMWCSMMYUZJGK-NSHDSACASA-N 0 0 339.392 2.090 40 70 EEIBRN O=C(Nc1cnn(CC2CCOCC2)c1)[C@H]1COc2ccccc2O1 ZINC000218218826 241306390 /nfs/dbraw/zinc/30/63/90/241306390.db2.gz ZSVFWXMGOJPKAA-QGZVFWFLSA-N 0 0 343.383 2.088 40 70 EEIBRN Cc1csc([C@@H](C)NC(=O)N2CCN(Cc3ccccn3)CC2)n1 ZINC000160002480 463314225 /nfs/dbraw/zinc/31/42/25/463314225.db2.gz FGSQMUQZDSCGFI-CQSZACIVSA-N 0 0 345.472 2.435 40 70 EEIBRN C[C@@]1(CNC(=O)N2CCN(Cc3ccccn3)CC2)CCCS1 ZINC000160708432 463365052 /nfs/dbraw/zinc/36/50/52/463365052.db2.gz CYXUZNJPKFWXTI-KRWDZBQOSA-N 0 0 334.489 2.195 40 70 EEIBRN CCOP(=O)(OCC)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 ZINC000217382464 286186987 /nfs/dbraw/zinc/18/69/87/286186987.db2.gz NYIGRAVFMWIUSN-QWHCGFSZSA-N 0 0 326.333 2.449 40 70 EEIBRN CCc1ccccc1Cn1cc([C@H]2SCC(=O)N2CCOC)nn1 ZINC000216688733 241203701 /nfs/dbraw/zinc/20/37/01/241203701.db2.gz CKONENNOYDTITE-QGZVFWFLSA-N 0 0 346.456 2.109 40 70 EEIBRN CCS(=O)(=O)N1CCC[C@H](c2nnc(-c3ccccc3F)o2)C1 ZINC000216643668 241201264 /nfs/dbraw/zinc/20/12/64/241201264.db2.gz BOXKYHMASUPLAL-NSHDSACASA-N 0 0 339.392 2.405 40 70 EEIBRN COc1cccc(Cl)c1CC(=O)N[C@@](C)(C(N)=O)c1ccccc1 ZINC000160714034 323334099 /nfs/dbraw/zinc/33/40/99/323334099.db2.gz HTYCKBUCUIORNX-GOSISDBHSA-N 0 0 346.814 2.408 40 70 EEIBRN O=C(Cc1c(F)cccc1Cl)NCC[C@H](O)C1CCOCC1 ZINC000217920985 241283575 /nfs/dbraw/zinc/28/35/75/241283575.db2.gz FSCKDTHYULYBNR-HNNXBMFYSA-N 0 0 329.799 2.315 40 70 EEIBRN Cc1noc(C)c1CCC(=O)Nc1cnn(CC2CCOCC2)c1 ZINC000218200893 241305847 /nfs/dbraw/zinc/30/58/47/241305847.db2.gz WKRUUPWWMKBADR-UHFFFAOYSA-N 0 0 332.404 2.486 40 70 EEIBRN Cn1cccc1[C@H](O)CCNC(=O)c1ccc(Br)o1 ZINC000217936137 241286435 /nfs/dbraw/zinc/28/64/35/241286435.db2.gz KBZWMNAJAKVMQZ-SNVBAGLBSA-N 0 0 327.178 2.234 40 70 EEIBRN O=C(Nc1cnn(CC2CCOCC2)c1)[C@@H]1COc2ccccc2O1 ZINC000218218906 241305313 /nfs/dbraw/zinc/30/53/13/241305313.db2.gz ZSVFWXMGOJPKAA-KRWDZBQOSA-N 0 0 343.383 2.088 40 70 EEIBRN CN(C)c1ncccc1CNC(=O)N1CCO[C@@H](c2ccsc2)C1 ZINC000160254772 529814056 /nfs/dbraw/zinc/81/40/56/529814056.db2.gz HRTDTTSUUJRURY-OAHLLOKOSA-N 0 0 346.456 2.492 40 70 EEIBRN CCc1ccccc1Cn1cc([C@@H]2SCC(=O)N2CCOC)nn1 ZINC000216688693 241205056 /nfs/dbraw/zinc/20/50/56/241205056.db2.gz CKONENNOYDTITE-KRWDZBQOSA-N 0 0 346.456 2.109 40 70 EEIBRN COCCC(=O)N1CCC(Nc2nc(C(C)(C)C)ns2)CC1 ZINC000160014546 225319969 /nfs/dbraw/zinc/31/99/69/225319969.db2.gz CKTLMRBLRLLOTG-UHFFFAOYSA-N 0 0 326.466 2.275 40 70 EEIBRN COc1ccc(C)cc1S(=O)(=O)NCCSC1CCOCC1 ZINC000217710248 241270224 /nfs/dbraw/zinc/27/02/24/241270224.db2.gz YJJKVXNZMLKOTP-UHFFFAOYSA-N 0 0 345.486 2.194 40 70 EEIBRN O=C(NCCn1cnc(C2CCCC2)cc1=O)NCc1ccccc1 ZINC000217477769 241252482 /nfs/dbraw/zinc/25/24/82/241252482.db2.gz HQBUGUNGGFKANI-UHFFFAOYSA-N 0 0 340.427 2.400 40 70 EEIBRN COc1ccc(OC)c(NC(=O)[C@H]2CC[C@H](Cn3cnnn3)CC2)c1 ZINC000218269584 241310157 /nfs/dbraw/zinc/31/01/57/241310157.db2.gz OTJISGCRKLCTEX-BETUJISGSA-N 0 0 345.403 2.135 40 70 EEIBRN CC[C@@H](C)[C@@H](CO)NC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1 ZINC000218393633 535651402 /nfs/dbraw/zinc/65/14/02/535651402.db2.gz PZYWAULCDWRFPC-LALPHHSUSA-N 0 0 338.835 2.216 40 70 EEIBRN Cc1ncncc1-c1nnc([C@H]2CCCN(C(=O)c3ccco3)C2)o1 ZINC000216661357 241204101 /nfs/dbraw/zinc/20/41/01/241204101.db2.gz UJFHHKYVEKHVBD-LBPRGKRZSA-N 0 0 339.355 2.448 40 70 EEIBRN COc1ccc([C@@H]2CCCN2C(=O)N[C@H]2CCc3ncnn3C2)cc1 ZINC000160988015 286361952 /nfs/dbraw/zinc/36/19/52/286361952.db2.gz PEWOJKUEYCSPMI-HOCLYGCPSA-N 0 0 341.415 2.148 40 70 EEIBRN CS(=O)(=O)N1CCC[C@H](c2nc(-c3ccc(F)cc3)no2)C1 ZINC000216671577 241203634 /nfs/dbraw/zinc/20/36/34/241203634.db2.gz JUBJMPILZHQKBV-NSHDSACASA-N 0 0 325.365 2.015 40 70 EEIBRN O=C(COc1ccc(Cl)cc1)NCC[C@@H](O)C1CCOCC1 ZINC000217918764 241283865 /nfs/dbraw/zinc/28/38/65/241283865.db2.gz WNMAZKGQEKJGQZ-OAHLLOKOSA-N 0 0 327.808 2.013 40 70 EEIBRN Cc1noc([C@@H](NC(=O)N2CCC(Cn3cccn3)CC2)C(C)C)n1 ZINC000159728784 534442903 /nfs/dbraw/zinc/44/29/03/534442903.db2.gz OXCZADUBGTXRNZ-HNNXBMFYSA-N 0 0 346.435 2.393 40 70 EEIBRN Cc1cc(C)c(S(=O)(=O)NCC[C@H](O)c2cccn2C)cc1C ZINC000217942280 241286084 /nfs/dbraw/zinc/28/60/84/241286084.db2.gz FKJFFASSEKNCBU-INIZCTEOSA-N 0 0 336.457 2.352 40 70 EEIBRN CS(=O)(=O)N1CCC[C@H](c2nnc(-c3ccccc3F)o2)C1 ZINC000216643556 241201738 /nfs/dbraw/zinc/20/17/38/241201738.db2.gz YWBCWNQBYPVRJS-JTQLQIEISA-N 0 0 325.365 2.015 40 70 EEIBRN Cc1cncnc1N1CCN(C(=O)NCc2ccc(Cl)cc2)CC1 ZINC000217477254 241252818 /nfs/dbraw/zinc/25/28/18/241252818.db2.gz MTIZKDVJYONWIT-UHFFFAOYSA-N 0 0 345.834 2.470 40 70 EEIBRN O=C(NCC[C@@H](O)C1CCOCC1)c1cc(Br)cs1 ZINC000217921274 241283800 /nfs/dbraw/zinc/28/38/00/241283800.db2.gz OMFGXBCACHPAQE-LLVKDONJSA-N 0 0 348.262 2.418 40 70 EEIBRN CCN(Cc1ccccn1)[C@@H](C)C(=O)N1CC(=O)Nc2ccccc21 ZINC000161084387 285119693 /nfs/dbraw/zinc/11/96/93/285119693.db2.gz ZQTYBYMJQOCDRI-AWEZNQCLSA-N 0 0 338.411 2.277 40 70 EEIBRN Cc1cc(OC2CCN(C(=O)Cc3cccs3)CC2)cc(=O)n1C ZINC000217776249 485530828 /nfs/dbraw/zinc/53/08/28/485530828.db2.gz SBYFPUYSOUKYNN-UHFFFAOYSA-N 0 0 346.452 2.368 40 70 EEIBRN Cc1ccc(NC(=O)CN2CCOC[C@@H]2C[C@H](O)c2ccco2)cc1 ZINC000159598503 225246951 /nfs/dbraw/zinc/24/69/51/225246951.db2.gz DHSOJMFERXAQFR-IRXDYDNUSA-N 0 0 344.411 2.351 40 70 EEIBRN Brc1ccc([SiH2]c2ccc(Br)cc2)cc1 ZINC000195753528 241034325 /nfs/dbraw/zinc/03/43/25/241034325.db2.gz QJYOKELFWSYHQT-UHFFFAOYSA-N 0 0 342.106 2.331 40 70 EEIBRN COC(CN1CCN(C(=O)c2c(Cl)cccc2Cl)CC1)OC ZINC000160659269 463360533 /nfs/dbraw/zinc/36/05/33/463360533.db2.gz SPAXGKFZVWQSSJ-UHFFFAOYSA-N 0 0 347.242 2.370 40 70 EEIBRN CC[C@@H](C)[C@@H](CO)NC(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1 ZINC000218393706 535650731 /nfs/dbraw/zinc/65/07/31/535650731.db2.gz PZYWAULCDWRFPC-TYNCELHUSA-N 0 0 338.835 2.216 40 70 EEIBRN O=C(NCC[C@@H](O)C1CCOCC1)c1cccc(Br)c1 ZINC000217919931 241283457 /nfs/dbraw/zinc/28/34/57/241283457.db2.gz HBLDAXOSDGQXRB-CQSZACIVSA-N 0 0 342.233 2.357 40 70 EEIBRN C[C@@]12CCC(=O)N1[C@@H](C(=O)Nc1cccc(C(F)(F)F)n1)CS2 ZINC000161505104 463435747 /nfs/dbraw/zinc/43/57/47/463435747.db2.gz GVORFSDWWNNPNB-AMIZOPFISA-N 0 0 345.346 2.493 40 70 EEIBRN COc1ccccc1/C=C/CN1CCN(C(=O)[C@H]2CCCO2)CC1 ZINC000161004185 463391016 /nfs/dbraw/zinc/39/10/16/463391016.db2.gz LJOZTYSLJIVVOE-WEBJUUICSA-N 0 0 330.428 2.032 40 70 EEIBRN O=C(NCCC[C@@H]1CCCCO1)N1CCN(Cc2ccccn2)CC1 ZINC000161254982 463413647 /nfs/dbraw/zinc/41/36/47/463413647.db2.gz LUSJKIXASMWEHC-SFHVURJKSA-N 0 0 346.475 2.258 40 70 EEIBRN COc1cccc(Cn2cc([C@H]3OCCN3Cc3ccco3)nn2)c1 ZINC000216780962 241210856 /nfs/dbraw/zinc/21/08/56/241210856.db2.gz DUUUGSBAPHKRTA-GOSISDBHSA-N 0 0 340.383 2.459 40 70 EEIBRN CC(C)(C)NC(=O)N1CCC[C@H](Cc2nc(-c3cnccn3)no2)C1 ZINC000217848216 241280086 /nfs/dbraw/zinc/28/00/86/241280086.db2.gz SJWXBNPNXSXBAI-GFCCVEGCSA-N 0 0 344.419 2.289 40 70 EEIBRN COC(=O)c1cc(S(=O)(=O)NCc2ccncc2)ccc1Cl ZINC000159560900 533918483 /nfs/dbraw/zinc/91/84/83/533918483.db2.gz UUNVIALVAAMKQW-UHFFFAOYSA-N 0 0 340.788 2.000 40 70 EEIBRN Cc1ccc(NC(=O)CN2CCOC[C@H]2C[C@H](O)c2ccco2)cc1 ZINC000159598657 225246536 /nfs/dbraw/zinc/24/65/36/225246536.db2.gz DHSOJMFERXAQFR-SJORKVTESA-N 0 0 344.411 2.351 40 70 EEIBRN O=C(NCCC[C@H]1CCCCO1)N1CCN(Cc2ccccn2)CC1 ZINC000161255114 463413828 /nfs/dbraw/zinc/41/38/28/463413828.db2.gz LUSJKIXASMWEHC-GOSISDBHSA-N 0 0 346.475 2.258 40 70 EEIBRN Cc1ccc(S(=O)(=O)NCC(=O)N[C@@H](C)c2ccccc2)cc1 ZINC000217495365 485531304 /nfs/dbraw/zinc/53/13/04/485531304.db2.gz WITPNCPOSYVJAA-AWEZNQCLSA-N 0 0 332.425 2.151 40 70 EEIBRN O=C(NCC[C@H](O)C1CCOCC1)c1cccc(Br)c1 ZINC000217919855 241283108 /nfs/dbraw/zinc/28/31/08/241283108.db2.gz HBLDAXOSDGQXRB-AWEZNQCLSA-N 0 0 342.233 2.357 40 70 EEIBRN COc1ccccc1CC(=O)Nc1cnn(CC2CCOCC2)c1 ZINC000218228404 464108278 /nfs/dbraw/zinc/10/82/78/464108278.db2.gz QXKHLZXQORMNRO-UHFFFAOYSA-N 0 0 329.400 2.500 40 70 EEIBRN COc1ccc(Nc2cc(N3CCN(C)CC3)nc(C)n2)cc1OC ZINC000216849981 241215291 /nfs/dbraw/zinc/21/52/91/241215291.db2.gz WOGYSCDJVIBIQH-UHFFFAOYSA-N 0 0 343.431 2.298 40 70 EEIBRN COc1ccc(C(=O)CN2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)cc1 ZINC000217562225 536685009 /nfs/dbraw/zinc/68/50/09/536685009.db2.gz IIKBYURVRVKHGI-GOEBONIOSA-N 0 0 338.407 2.159 40 70 EEIBRN O=C(Nc1cnn(-c2cccc(C(F)(F)F)c2)c1)[C@H]1CSCN1 ZINC000159997028 534460671 /nfs/dbraw/zinc/46/06/71/534460671.db2.gz YZWGFYUCFXPUDN-GFCCVEGCSA-N 0 0 342.346 2.492 40 70 EEIBRN CS(=O)(=O)N1CCC[C@@H](c2nnc(-c3ccc(F)cc3)o2)C1 ZINC000216641380 241201544 /nfs/dbraw/zinc/20/15/44/241201544.db2.gz GEELPZKYKDRERI-LLVKDONJSA-N 0 0 325.365 2.015 40 70 EEIBRN Cc1nc(CNC(=O)N2CCN(Cc3ccccn3)CC2)sc1C ZINC000160507828 463344431 /nfs/dbraw/zinc/34/44/31/463344431.db2.gz KXZVNOBXLCJWOI-UHFFFAOYSA-N 0 0 345.472 2.182 40 70 EEIBRN COC(=O)c1ccc2[nH]cc(C(=O)CN(C)c3cnn(C)c3)c2c1 ZINC000161404097 323334112 /nfs/dbraw/zinc/33/41/12/323334112.db2.gz NBNXMOKYUIYQQS-UHFFFAOYSA-N 0 0 326.356 2.007 40 70 EEIBRN CS(=O)(=O)N1CCC[C@@H](c2nc(-c3ccc(F)cc3)no2)C1 ZINC000216671533 241204489 /nfs/dbraw/zinc/20/44/89/241204489.db2.gz JUBJMPILZHQKBV-LLVKDONJSA-N 0 0 325.365 2.015 40 70 EEIBRN CC[C@H](NC(=O)N1CCN(Cc2ccccn2)CC1)c1ccncc1 ZINC000160357684 323333719 /nfs/dbraw/zinc/33/37/19/323333719.db2.gz CRMHYATWCFXPIG-SFHVURJKSA-N 0 0 339.443 2.455 40 70 EEIBRN Cc1cc(N2CCC[C@@H]2CN2CCOCC2)nc(-c2ccncc2)n1 ZINC000160405842 463335422 /nfs/dbraw/zinc/33/54/22/463335422.db2.gz VCOXSMFRGBUIHS-QGZVFWFLSA-N 0 0 339.443 2.148 40 70 EEIBRN Cc1ccc(C(=O)CCN2CCN(C(=O)c3ccncc3)CC2)cc1 ZINC000161287017 463417496 /nfs/dbraw/zinc/41/74/96/463417496.db2.gz LAGMCVORGLZESG-UHFFFAOYSA-N 0 0 337.423 2.421 40 70 EEIBRN Cc1cnc(C(=O)N2CC[C@@H](n3cc(-c4ccccc4)nn3)C2)cn1 ZINC000217662418 241268663 /nfs/dbraw/zinc/26/86/63/241268663.db2.gz FPVHJQNPDXYPSH-OAHLLOKOSA-N 0 0 334.383 2.131 40 70 EEIBRN Cc1c(Cl)cccc1S(=O)(=O)NCC[C@@H](O)c1cccn1C ZINC000217943148 241286441 /nfs/dbraw/zinc/28/64/41/241286441.db2.gz QEHJYYIKEBTUAM-CQSZACIVSA-N 0 0 342.848 2.389 40 70 EEIBRN CC(=O)Nc1ccc(CC(=O)NCCSC2CCOCC2)cc1 ZINC000217704678 241269188 /nfs/dbraw/zinc/26/91/88/241269188.db2.gz IXUXZKHSWOYBHV-UHFFFAOYSA-N 0 0 336.457 2.216 40 70 EEIBRN CCn1cnnc1[C@H]1CCCN(C(=O)[C@H]2OCCc3ccccc32)C1 ZINC000159386826 463283421 /nfs/dbraw/zinc/28/34/21/463283421.db2.gz DWXDJMIUDPRPAS-RDJZCZTQSA-N 0 0 340.427 2.318 40 70 EEIBRN COc1cccc(NC(=O)NCC[C@@H](O)C2CCOCC2)c1OC ZINC000217930228 241286406 /nfs/dbraw/zinc/28/64/06/241286406.db2.gz QRHRFCOYTMYDFP-CQSZACIVSA-N 0 0 338.404 2.003 40 70 EEIBRN Cc1cc(OC2CN(C(=O)CCc3ccccc3F)C2)cc(=O)n1C ZINC000217756061 241272599 /nfs/dbraw/zinc/27/25/99/241272599.db2.gz QKSMABMGMPWCJL-UHFFFAOYSA-N 0 0 344.386 2.055 40 70 EEIBRN CCCCc1nnc(NC(=O)[C@H]2CC[C@H](Cn3cnnn3)CC2)s1 ZINC000218119075 241300543 /nfs/dbraw/zinc/30/05/43/241300543.db2.gz NGAHHVUBFWTRCC-TXEJJXNPSA-N 0 0 349.464 2.312 40 70 EEIBRN COC(=O)c1csc(NC(=O)N2CC[C@H](c3cnn(C)c3)C2)c1 ZINC000161078774 463397303 /nfs/dbraw/zinc/39/73/03/463397303.db2.gz WJFOAGQEFOYFTI-JTQLQIEISA-N 0 0 334.401 2.290 40 70 EEIBRN Cc1cccc(NC(=O)N2CC(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)C2)c1 ZINC000217736767 241272463 /nfs/dbraw/zinc/27/24/63/241272463.db2.gz 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