smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(Cc2nc(N3C(=O)c4ccccc4C3=O)n[nH]2)cc1 ZINC000064587569 214794635 /nfs/dbraw/zinc/79/46/35/214794635.db2.gz HFYHSNQBVAXLOA-UHFFFAOYSA-N 0 0 334.335 2.205 1 0 EEAFRN CS(=O)(=O)c1ccc(-c2nnnn2-c2ccc(F)c(F)c2)cc1 ZINC000027995866 202162965 /nfs/dbraw/zinc/16/29/65/202162965.db2.gz UDIIPNKJLCADTC-UHFFFAOYSA-N 0 0 336.323 2.011 1 0 EEAFRN Cc1nnc(SCC(=O)Nc2ccncn2)n1-c1ccc(C)cc1 ZINC000035001738 202283984 /nfs/dbraw/zinc/28/39/84/202283984.db2.gz FZRGXHQWYZWZDZ-UHFFFAOYSA-N 0 0 340.412 2.405 1 0 EEAFRN COC(=O)C1=C(N2CC=CC2)[C@@H]2c3ccccc3S[C@@]12C(=O)OC ZINC000036152486 202317376 /nfs/dbraw/zinc/31/73/76/202317376.db2.gz JOOFCOJJOMBCNM-SCLBCKFNSA-N 0 0 343.404 2.100 1 0 EEAFRN CCCNC(=O)[C@]1(C)CCN(C(=O)c2ccc3snnc3c2)C1 ZINC000061904615 202792020 /nfs/dbraw/zinc/79/20/20/202792020.db2.gz UPQHJSUTLMIYQI-MRXNPFEDSA-N 0 0 332.429 2.070 3 0 EEAFRN COc1cc2c(cc1OC)CC(Nc1cc(C)nc3ncnn31)C2 ZINC000071294455 203090942 /nfs/dbraw/zinc/09/09/42/203090942.db2.gz BXYKXHQSNDQXCS-UHFFFAOYSA-N 0 0 325.372 2.029 1 0 EEAFRN CC(C)(O)[C@H]1Cc2ccc(OC(=O)c3cc(O)cc(O)c3)cc2O1 ZINC000072175816 203181999 /nfs/dbraw/zinc/18/19/99/203181999.db2.gz GHTFYAHUUUVRHG-MRXNPFEDSA-N 0 0 330.336 2.391 1 0 EEAFRN CN1C(=N)N[C@](c2ccsc2)(c2cccc(-c3cnccn3)c2)C1=O ZINC000072179416 203182556 /nfs/dbraw/zinc/18/25/56/203182556.db2.gz NXXHXFSKVSTXAG-SFHVURJKSA-N 0 0 349.419 2.235 1 0 EEAFRN CCOc1ccc(C[NH+]2CCC(C(=O)[O-])(n3ccnc3C)CC2)cn1 ZINC000072436135 203224617 /nfs/dbraw/zinc/22/46/17/203224617.db2.gz XQMDCJMGFZNULQ-UHFFFAOYSA-N 0 0 344.415 2.061 1 0 EEAFRN O=S(=O)(Nc1ccccc1Br)[C@@H]1CCCC[C@@H]1O ZINC000075603486 203319195 /nfs/dbraw/zinc/31/91/95/203319195.db2.gz DRVSZVOQKARTIO-NWDGAFQWSA-N 0 0 334.235 2.494 1 0 EEAFRN C[C@@H]1[C@H](O)C[C@@]23COC(=O)C2=CC[C@H](O)[C@H]3[C@@]1(C)CCc1ccoc1 ZINC000103289338 204072333 /nfs/dbraw/zinc/07/23/33/204072333.db2.gz RVZLDPWPUOTCAE-KCODXIBCSA-N 0 0 346.423 2.470 1 0 EEAFRN CC(=O)NCCN(C(C)=O)[C@@H](c1ccccc1)[C@@H](O)c1ccccc1 ZINC000169344994 206552932 /nfs/dbraw/zinc/55/29/32/206552932.db2.gz KYMAMTVGBAAJTJ-PMACEKPBSA-N 0 0 340.423 2.446 1 0 EEAFRN CC(=O)C1=c2oc3c(c2Oc2ccccc21)C(=O)C(C)(C)C(=O)C=3C ZINC000014682420 560224208 /nfs/dbraw/zinc/22/42/08/560224208.db2.gz CQEHHYNZYRAVFN-UHFFFAOYSA-N 0 0 336.343 2.136 1 0 biogenic,in-vitro EEAFRN C[C@]12C[C@H](c3ccoc3)OC(=O)[C@@H]1C[C@@H]1OC(=O)[C@@H]3C[C@@H](O)C[C@@H]2[C@H]31 ZINC000015165381 571734200 /nfs/dbraw/zinc/73/42/00/571734200.db2.gz GFUMUSWDMNZQDZ-RVYVEVENSA-N 0 0 346.379 2.223 1 0 endogenous,in-man EEAFRN CO[C@H]1CC(=O)N[C@@H]2CC[C@H]3[C@@H]4CC[C@@H](C(N)=O)[C@@]4(C)CC[C@@H]3[C@@]21C ZINC000026390089 202142755 /nfs/dbraw/zinc/14/27/55/202142755.db2.gz AXHBIEPEDODFJJ-QWELCJGQSA-N 0 0 348.487 2.234 1 0 EEAFRN CC(C)[C@@H](NC(=O)n1nnc2ccccc21)C(=O)NC1CCCCC1 ZINC000028118155 202165804 /nfs/dbraw/zinc/16/58/04/202165804.db2.gz FHKALBCCNXQEEI-MRXNPFEDSA-N 0 0 343.431 2.463 1 0 EEAFRN CCN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1ccccc1 ZINC000027886129 202161415 /nfs/dbraw/zinc/16/14/15/202161415.db2.gz YAYWVTXWLMZFEY-UHFFFAOYSA-N 0 0 330.365 2.403 1 0 EEAFRN COc1cc(C2=NN[C@@H](c3ccc(F)cc3)[C@@H]2O)cc(OC)c1OC ZINC000028462232 202171798 /nfs/dbraw/zinc/17/17/98/202171798.db2.gz LCNKRCCSBKDQRI-RDJZCZTQSA-N 0 0 346.358 2.261 1 0 EEAFRN COc1ccc(-n2cc(CN3C(=O)c4ccccc4C3=O)nn2)cc1 ZINC000029127883 202182315 /nfs/dbraw/zinc/18/23/15/202182315.db2.gz TTWYTGALEGMSMV-UHFFFAOYSA-N 0 0 334.335 2.072 1 0 EEAFRN C[C@@H]1N[C@@H](/C(=C/c2ccccc2O)NC(=O)c2ccccc2)OC1=O ZINC000031894836 202212085 /nfs/dbraw/zinc/21/20/85/202212085.db2.gz JLJNCYCVSFKQGY-QDXWALROSA-N 0 0 338.363 2.024 1 0 EEAFRN COc1ccc(S(=O)(=O)N2CCc3cccc(NC(C)=O)c32)cc1 ZINC000038143473 202398331 /nfs/dbraw/zinc/39/83/31/202398331.db2.gz WMZMARMELCMINZ-UHFFFAOYSA-N 0 0 346.408 2.405 1 0 EEAFRN O=C(N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O)[C@@H]1CCCO1 ZINC000038278732 202401070 /nfs/dbraw/zinc/40/10/70/202401070.db2.gz ODRLHWKSMWLWIE-FUHWJXTLSA-N 0 0 349.390 2.097 1 0 EEAFRN CNC(=O)/C=C(\c1ccccc1)c1ccc2nc(N)c(C(C)=O)n2c1 ZINC000000024225 201424255 /nfs/dbraw/zinc/42/42/55/201424255.db2.gz NSCIKRYOXRIQKY-XNTDXEJSSA-N 0 0 334.379 2.297 1 0 EEAFRN O=C([C@H]1COc2ccccc2O1)N1CCn2c(nc3ccccc32)C1 ZINC000004885416 201624852 /nfs/dbraw/zinc/62/48/52/201624852.db2.gz GHPIMRURZROMRX-QGZVFWFLSA-N 0 0 335.363 2.219 3 0 EEAFRN CONS(=O)(=O)CCOC(=O)[C@H](C)c1ccc(CC(C)C)cc1 ZINC000066114082 202878710 /nfs/dbraw/zinc/87/87/10/202878710.db2.gz BRKXUMURIRIUAZ-CYBMUJFWSA-N 0 0 343.445 2.013 1 0 EEAFRN COC(=O)c1ccc2c3c(nc(C)n3CC(C)(C)O)c(N)nc2c1 ZINC000103263999 204070909 /nfs/dbraw/zinc/07/09/09/204070909.db2.gz WMYKXORUYKRBKG-UHFFFAOYSA-N 0 0 328.372 2.033 1 0 EEAFRN C[C@@H]1CN(c2ccc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2)C[C@@H](C)[NH2+]1 ZINC000103284849 204072483 /nfs/dbraw/zinc/07/24/83/204072483.db2.gz NCKOHVXJFRVSMV-VXGBXAGGSA-N 0 0 341.411 2.221 1 0 EEAFRN CC(C)NS(=O)(=O)Cc1noc2ccc(Br)cc21 ZINC000169335035 206552290 /nfs/dbraw/zinc/55/22/90/206552290.db2.gz JRWOMENTLYNFFC-UHFFFAOYSA-N 0 0 333.207 2.418 1 0 EEAFRN COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)[C@@H]1C[C@@H](OC)O[C@@H]1O2 ZINC000013308650 560105431 /nfs/dbraw/zinc/10/54/31/560105431.db2.gz QKCJGDIUSFKBPI-HHHBFUJPSA-N 0 0 344.319 2.125 1 0 endogenous,in-man EEAFRN CC(C)[C@@H]1CN2c3nn(C)c(Cc4ccccc4)c3C(=O)N(C)C2=N1 ZINC000013776358 581097023 /nfs/dbraw/zinc/09/70/23/581097023.db2.gz AERCCFISDKLAIV-AWEZNQCLSA-N 0 0 337.427 2.297 1 0 EEAFRN COc1cc2cc(CO)c(CO)c(-c3cc[nH]c(=O)c3)c2cc1OC ZINC000026646097 202146900 /nfs/dbraw/zinc/14/69/00/202146900.db2.gz DUDAJACKYYHAFH-UHFFFAOYSA-N 0 0 341.363 2.226 1 0 EEAFRN CC[C@H](C)[C@H](NC(=O)n1nnc2ccccc21)C(=O)NC1CCCC1 ZINC000028114436 202165376 /nfs/dbraw/zinc/16/53/76/202165376.db2.gz KXLGGGVERDOKEQ-LRDDRELGSA-N 0 0 343.431 2.463 1 0 EEAFRN CCC1(CC)C(=O)N(C(=O)NCc2ccccc2)[C@H]1N1C=NC=CN1 ZINC000027864503 202161002 /nfs/dbraw/zinc/16/10/02/202161002.db2.gz KHRPEASUIFHHPT-OAHLLOKOSA-N 0 0 341.415 2.191 1 0 EEAFRN O=C(c1ccsc1)c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12 ZINC000029057484 202180351 /nfs/dbraw/zinc/18/03/51/202180351.db2.gz CMYOVYVCTUSGJN-UHFFFAOYSA-N 0 0 330.756 2.462 1 0 EEAFRN O=C1O[C@@H](Nc2ncc3nnn(-c4ccccc4)c3n2)c2ccccc21 ZINC000029043671 202180853 /nfs/dbraw/zinc/18/08/53/202180853.db2.gz BSGQUBKLPKMFRV-MRXNPFEDSA-N 0 0 344.334 2.492 1 0 EEAFRN CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1coc2ccc(C)cc2c1=O ZINC000034577709 202274096 /nfs/dbraw/zinc/27/40/96/202274096.db2.gz XOCIJIFBUSBYKG-OAHLLOKOSA-N 0 0 342.351 2.292 1 0 EEAFRN C[C@@](O)(c1ccc(F)cc1)[C@](O)(Cn1cncn1)c1ccc(F)cc1 ZINC000026006914 201385207 /nfs/dbraw/zinc/38/52/07/201385207.db2.gz WYZBSOZDBDRPSQ-MSOLQXFVSA-N 0 0 345.349 2.352 1 0 EEAFRN NC(=O)CCNC(=O)c1ccccc1SC(=O)NC1CCCC1 ZINC000003633280 201579775 /nfs/dbraw/zinc/57/97/75/201579775.db2.gz ZFUTZZDTLVXLBZ-UHFFFAOYSA-N 0 0 335.429 2.036 1 0 EEAFRN Cc1c(-c2nc(-c3cccc(CN4CCOCC4)c3)no2)cnn1C ZINC000072274949 203188597 /nfs/dbraw/zinc/18/85/97/203188597.db2.gz QAMVAXUHVOGFKE-UHFFFAOYSA-N 0 0 339.399 2.278 1 0 EEAFRN O=S(=O)(Nc1ccccc1Br)[C@H]1CCCC[C@H]1O ZINC000075603492 203319117 /nfs/dbraw/zinc/31/91/17/203319117.db2.gz DRVSZVOQKARTIO-NEPJUHHUSA-N 0 0 334.235 2.494 1 0 EEAFRN c1ccc2c(c1)O[C@@H](N1CCCC1)c1cnc(N3CCOCC3)nc1-2 ZINC000029208341 135742993 /nfs/dbraw/zinc/74/29/93/135742993.db2.gz LMAOUUVQFQUAOU-GOSISDBHSA-N 0 0 338.411 2.467 1 0 EEAFRN C[C@H]1C/C=C/[C@@H](O)[C@@H](O)CC/C=C\c2cc(O)cc(O)c2C(=O)O1 ZINC000169348248 299699517 /nfs/dbraw/zinc/69/95/17/299699517.db2.gz NHAQNKDEUQPSIX-BCQDSDSXSA-N 0 0 334.368 2.118 1 0 EEAFRN CC(=O)O[C@H](C)[C@@H](/C=C1/C=C(C)C2=NCC[C@@H]3O[C@@]213)OC(=O)C(C)C ZINC000005497463 560202260 /nfs/dbraw/zinc/20/22/60/560202260.db2.gz MRUZXUQKRAPYFF-CATJFFLESA-N 0 0 347.411 2.374 1 0 in-vitro EEAFRN O[C@@H]1CO[C@H](n2c3cc(Cl)c(Cl)cc3nc2NC2CC2)[C@@H]1O ZINC000026494605 202143509 /nfs/dbraw/zinc/14/35/09/202143509.db2.gz JWUSTNLBSHEJLK-UPJWGTAASA-N 0 0 344.198 2.168 1 0 EEAFRN C[C@]1(CO)C[C@H](O)C[C@@]2(C)[C@H]1CC[C@H]1C[C@H]3C[C@]12CC[C@@]3(O)CO ZINC000040420897 202439136 /nfs/dbraw/zinc/43/91/36/202439136.db2.gz OAKHNFTWNASSDJ-WUSQFYIWSA-N 0 0 338.488 2.086 1 0 EEAFRN Nc1nc(N)c2nc(C(=O)c3ccccc3)c(-c3ccccc3)nc2n1 ZINC000001563388 201359470 /nfs/dbraw/zinc/35/94/70/201359470.db2.gz VGZGTXQZIBKACX-UHFFFAOYSA-N 0 0 342.362 2.482 1 0 EEAFRN COc1ccc(OC)c(N(C)Cc2coc3nc(N)nc(N)c23)c1 ZINC000005850087 201665082 /nfs/dbraw/zinc/66/50/82/201665082.db2.gz VQKKJBBJXLPRIS-UHFFFAOYSA-N 0 0 329.360 2.041 1 0 EEAFRN NC(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)cc1 ZINC000071317318 203092255 /nfs/dbraw/zinc/09/22/55/203092255.db2.gz FCCPDQKWEDPACW-UHFFFAOYSA-N 0 0 333.351 2.077 1 0 EEAFRN O=C1NCCN1c1ccc(S(=O)(=O)Oc2ccccc2F)cc1 ZINC000072111236 203162246 /nfs/dbraw/zinc/16/22/46/203162246.db2.gz RYEIEZTYIQCLBP-UHFFFAOYSA-N 0 0 336.344 2.123 1 0 EEAFRN COc1ccc(-c2nnnn2-c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000073199401 203259774 /nfs/dbraw/zinc/25/97/74/203259774.db2.gz VHVOLPIMMXIOJD-UHFFFAOYSA-N 0 0 342.355 2.364 1 0 EEAFRN Cn1nnnc1Sc1ncnc2c1ncn2CC1CCCCC1 ZINC000098083129 203984416 /nfs/dbraw/zinc/98/44/16/203984416.db2.gz BURFOHKKVLQAEP-UHFFFAOYSA-N 0 0 330.421 2.081 1 0 EEAFRN CC(=O)Oc1cc(-n2nc(C)n(C(F)F)c2=O)c(F)cc1Cl ZINC000103184230 204066591 /nfs/dbraw/zinc/06/65/91/204066591.db2.gz SEEHVUZZDJYEFU-UHFFFAOYSA-N 0 0 335.669 2.455 1 0 EEAFRN O=C(Nc1cnc2ccccn2c1=O)OCc1ccc2c(c1)OCO2 ZINC000169313117 206549437 /nfs/dbraw/zinc/54/94/37/206549437.db2.gz KIIQRFSBIQPRSI-UHFFFAOYSA-N 0 0 339.307 2.172 1 0 EEAFRN CC(=O)N(Cc1ncc(C(C)C)o1)[C@@H]1CCN(Cc2ccno2)C1 ZINC000095402368 218337873 /nfs/dbraw/zinc/33/78/73/218337873.db2.gz XFFFZBWQTSFAJA-CQSZACIVSA-N 0 0 332.404 2.409 1 0 EEAFRN COc1ccc(C[C@H]2COc3cc(O)c(OC)c(O)c3C2=O)cc1O ZINC000013481959 560217338 /nfs/dbraw/zinc/21/73/38/560217338.db2.gz DSTDMPAJBBOFCE-JTQLQIEISA-N 0 0 346.335 2.255 1 0 biogenic,in-vitro EEAFRN CS(=O)(=O)N1CCC(n2c3ncccc3nc2C(F)(F)F)CC1 ZINC000008599314 201753500 /nfs/dbraw/zinc/75/35/00/201753500.db2.gz WTEBHOZUMZNOTR-UHFFFAOYSA-N 0 0 348.350 2.047 1 0 EEAFRN C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC[C@@H]1C[C@@H]3C[C@@]12CC[C@@]3(O)CO ZINC000013543701 201900720 /nfs/dbraw/zinc/90/07/20/201900720.db2.gz NOFOAYPPHIUXJR-NSNLRKJJSA-N 0 0 338.488 2.086 1 0 EEAFRN CCOC(=O)Nc1cc2nc(=O)c(-c3ccccc3)nc-2c(N)[nH]1 ZINC000026824755 202148653 /nfs/dbraw/zinc/14/86/53/202148653.db2.gz OWPAQVFZKXIYBP-UHFFFAOYSA-N 0 0 325.328 2.136 1 0 EEAFRN CC[C@H]1[C@@H]([NH3+])CN1c1cc2c(cc1F)c(=O)c(C(=O)[O-])cn2C1CC1 ZINC000027417563 202154837 /nfs/dbraw/zinc/15/48/37/202154837.db2.gz BRPOVUNVTUCYNN-KBPBESRZSA-N 0 0 345.374 2.100 1 0 EEAFRN CCOC(=O)[C@@H](CNC(C)=O)c1cn(C(=O)OCC)c2ccccc12 ZINC000027767842 202160948 /nfs/dbraw/zinc/16/09/48/202160948.db2.gz GVGIXMDLOUUUEL-AWEZNQCLSA-N 0 0 346.383 2.429 1 0 EEAFRN Cc1cc(C2=NNC(=O)[C@H](C)c3cc4c(cc32)OCCO4)ccc1N ZINC000029123860 202181928 /nfs/dbraw/zinc/18/19/28/202181928.db2.gz VPGHDYUAMBLYSB-LLVKDONJSA-N 0 0 337.379 2.334 1 0 EEAFRN CCC[S@@](=O)c1ccccc1-c1nc2c(c(C)nn2C)c(=O)[nH]1 ZINC000029395570 202185505 /nfs/dbraw/zinc/18/55/05/202185505.db2.gz IIXTUMXJUZWKCR-QHCPKHFHSA-N 0 0 330.413 2.150 1 0 EEAFRN C[C@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccon1)c1ccccc1 ZINC000036387775 202323822 /nfs/dbraw/zinc/32/38/22/202323822.db2.gz IVAFWYSYNSSCQT-JTQLQIEISA-N 0 0 325.328 2.141 3 0 EEAFRN COc1ccc(CCn2c3nccnc3c(=O)[nH]c2=S)cc1OC ZINC000036380854 202324087 /nfs/dbraw/zinc/32/40/87/202324087.db2.gz AVHLVRPRKHERLV-UHFFFAOYSA-N 0 0 344.396 2.109 1 0 EEAFRN CCN(CC)CC(=O)Nc1c(C(=O)c2ccccc2F)c(C)nn1C ZINC000001847296 201358606 /nfs/dbraw/zinc/35/86/06/201358606.db2.gz LJVLWBNWPQLYFD-UHFFFAOYSA-N 0 0 346.406 2.379 1 0 EEAFRN CCCn1ncc(-c2ccnc(N(C)Cc3nonc3C)n2)c1C ZINC000020166148 212108255 /nfs/dbraw/zinc/10/82/55/212108255.db2.gz YZJCULMAWFCDQG-UHFFFAOYSA-N 0 0 327.392 2.386 1 0 EEAFRN C[C@@](O)(CS(=O)(=O)c1ccccc1)c1nc(-c2ccccc2)no1 ZINC000073295581 203263349 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