smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc[nH]1 ZINC000024081610 202112448 /nfs/dbraw/zinc/11/24/48/202112448.db2.gz WAJSCGAPKUICON-INIZCTEOSA-N 0 1 339.395 2.155 40 30 EEEBMN Cc1cc(=O)[nH]c(SCC(=O)c2ccc([N+](=O)[O-])cc2)c1C#N ZINC000005401593 201650067 /nfs/dbraw/zinc/65/00/67/201650067.db2.gz CAMPQQTWWRSEJL-UHFFFAOYSA-N 0 1 329.337 2.438 40 30 EEEBMN CC(=CN=Nc1ccc([N+](=O)[O-])cn1)NNc1ccc([N+](=O)[O-])cn1 ZINC000104395677 463413938 /nfs/dbraw/zinc/41/39/38/463413938.db2.gz AGVUZXOYZYMXNX-NNMBRYNRSA-N 0 1 344.291 2.179 40 30 EEEBMN O=C1NC(=S)N(c2ccccc2)C(=O)C1=CNNc1ccccc1 ZINC000408742356 466682894 /nfs/dbraw/zinc/68/28/94/466682894.db2.gz WEDACMOBMZABJL-XWAFYUISSA-N 0 1 338.392 2.148 40 30 EEEBMN O=C(N[C@@H]1CCN(c2ncccc2Cl)C1)[C@@H]1CCc2[nH]nnc2C1 ZINC000328967704 465185234 /nfs/dbraw/zinc/18/52/34/465185234.db2.gz NMCIOXQILIKYAQ-GHMZBOCLSA-N 0 1 346.822 2.193 40 30 EEEBMN O=C(N[C@@H]1CCN(c2ncccc2Cl)C1)[C@@H]1CCc2nn[nH]c2C1 ZINC000328967704 465185237 /nfs/dbraw/zinc/18/52/37/465185237.db2.gz NMCIOXQILIKYAQ-GHMZBOCLSA-N 0 1 346.822 2.193 40 30 EEEBMN COc1ccccc1C(=O)ONC(=N)Cc1ccc(NC(C)=O)cc1 ZINC000226102700 464183799 /nfs/dbraw/zinc/18/37/99/464183799.db2.gz OKGYROMOAPZQLU-UHFFFAOYSA-N 0 1 341.367 2.325 40 30 EEEBMN Cc1cc(F)cc2c1ncc(C#N)c2NC[C@H]1CN(C)CCN1C ZINC000096429467 463258888 /nfs/dbraw/zinc/25/88/88/463258888.db2.gz USPIFRNDQDKLHQ-HNNXBMFYSA-N 0 1 327.407 2.212 40 30 EEEBMN N#Cc1ccc(OC[C@@H](O)CN2CCc3ccccc3C2)c(F)c1 ZINC000195545862 464074933 /nfs/dbraw/zinc/07/49/33/464074933.db2.gz JDASMNASNYZSKT-KRWDZBQOSA-N 0 1 326.371 2.495 40 30 EEEBMN Cc1ccnc2ccc(C(=O)N3CCc4[nH]c(=O)c(C#N)cc4C3)cc12 ZINC000225682121 464179193 /nfs/dbraw/zinc/17/91/93/464179193.db2.gz VAFZSNYBVYYNPL-UHFFFAOYSA-N 0 1 344.374 2.302 40 30 EEEBMN O=C1NC(=S)N(c2ccccc2)C(=O)C1=CNNc1ccccc1 ZINC000408742348 466683577 /nfs/dbraw/zinc/68/35/77/466683577.db2.gz WEDACMOBMZABJL-BGARDKSCSA-N 0 1 338.392 2.148 40 30 EEEBMN CN(Cc1nnc[nH]1)C(=O)Nc1ccnc(OCc2ccccc2)c1 ZINC000330032710 258002227 /nfs/dbraw/zinc/00/22/27/258002227.db2.gz RKCHUWLMYXAPQT-UHFFFAOYSA-N 0 1 338.371 2.456 40 30 EEEBMN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc1 ZINC000004992974 275384592 /nfs/dbraw/zinc/38/45/92/275384592.db2.gz UGVYNNRGBVYINJ-FOWTUZBSSA-N 0 1 338.363 2.103 40 30 EEEBMN CCS[C@H](C)C[C@H]1CC(N2CCOCC2)=CC(=O)[C@H]1C(=O)OC ZINC000254828669 465019238 /nfs/dbraw/zinc/01/92/38/465019238.db2.gz SRAPBEIRSKNNIS-WWGRRREGSA-N 0 1 341.473 2.112 40 30 EEEBMN CC[C@@H](O)CN1CCN(c2ccc(Br)cc2C#N)CC1 ZINC000302205046 466119354 /nfs/dbraw/zinc/11/93/54/466119354.db2.gz WRAONVZALCZBEN-CQSZACIVSA-N 0 1 338.249 2.214 40 30 EEEBMN CNC(=O)CN1CCC(CN(C)c2c(Cl)cccc2C#N)CC1 ZINC000078296172 217038482 /nfs/dbraw/zinc/03/84/82/217038482.db2.gz WMJGUPXNKJGYCI-UHFFFAOYSA-N 0 1 334.851 2.106 40 30 EEEBMN CC(C)c1nnc(NC(=O)[C@@H]2CN(Cc3ccccc3)CCO2)[nH]1 ZINC000096420750 463251248 /nfs/dbraw/zinc/25/12/48/463251248.db2.gz QJDXDNJVGWDLAD-AWEZNQCLSA-N 0 1 329.404 2.417 40 30 EEEBMN Cc1ccc(N2C(=O)C(=CNc3ccco3)C(=O)NC2=S)cc1 ZINC000408766933 466682661 /nfs/dbraw/zinc/68/26/61/466682661.db2.gz XDXBLTFVAUVSEC-AXIYWZQUSA-N 0 1 327.365 2.354 40 30 EEEBMN CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc([N+](=O)[O-])c1O ZINC000408929626 466684606 /nfs/dbraw/zinc/68/46/06/466684606.db2.gz LVFZSVYBBFSACW-PMYJVMGRSA-N 0 1 337.357 2.231 40 30 EEEBMN Cc1ccccc1C(C#N)C(=O)C(=O)Nc1nc([N+](=O)[O-])cs1 ZINC000005722688 462667435 /nfs/dbraw/zinc/66/74/35/462667435.db2.gz FCDFNDOGLWRWSQ-JTQLQIEISA-N 0 1 330.325 2.175 40 30 EEEBMN Cc1ccccc1[C@H](C#N)C(=O)C(=O)Nc1nc([N+](=O)[O-])cs1 ZINC000005722688 462667440 /nfs/dbraw/zinc/66/74/40/462667440.db2.gz FCDFNDOGLWRWSQ-JTQLQIEISA-N 0 1 330.325 2.175 40 30 EEEBMN Cn1cc(CN2CC[C@]3(C[C@@H](Nc4cccc(C#N)c4)CO3)C2)cn1 ZINC000107225968 463562144 /nfs/dbraw/zinc/56/21/44/463562144.db2.gz DYIABHPWKCEFNE-MOPGFXCFSA-N 0 1 337.427 2.137 40 30 EEEBMN CC(C)CN1C[C@]2(CC1=O)COCCN(Cc1ccc(C#N)cc1)C2 ZINC000585104687 468972376 /nfs/dbraw/zinc/97/23/76/468972376.db2.gz QXSKYDGKHVZLPF-HXUWFJFHSA-N 0 1 341.455 2.265 40 30 EEEBMN C=C1CCN([C@@H](C)[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1 ZINC000006487447 462686909 /nfs/dbraw/zinc/68/69/09/462686909.db2.gz NFEZZTICAUWDHU-KSSFIOAISA-N 0 1 348.397 2.485 40 30 EEEBMN CN(CC(=O)NCC#N)CC1(c2ccc(Br)cc2)CC1 ZINC000096421180 463253234 /nfs/dbraw/zinc/25/32/34/463253234.db2.gz CRPCQCOTWFOPJL-UHFFFAOYSA-N 0 1 336.233 2.052 40 30 EEEBMN N#Cc1cccc(N[C@@H]2CO[C@@]3(CCN(Cc4cccnc4)C3)C2)n1 ZINC000096047683 463152341 /nfs/dbraw/zinc/15/23/41/463152341.db2.gz HCNZCQCOJCSWJV-HKUYNNGSSA-N 0 1 335.411 2.194 40 30 EEEBMN Cc1c(C#N)cccc1NC(=O)N1CCN(CC(C)(C)O)C[C@@H]1C ZINC000186718509 464057935 /nfs/dbraw/zinc/05/79/35/464057935.db2.gz JMMIUKUHZUVNET-ZDUSSCGKSA-N 0 1 330.432 2.176 40 30 EEEBMN Cc1ccc(C#N)cc1S(=O)(=O)Nc1cnc2c(c1)COCC2 ZINC000239761376 464443801 /nfs/dbraw/zinc/44/38/01/464443801.db2.gz CJTKZYWQIDFHSM-UHFFFAOYSA-N 0 1 329.381 2.135 40 30 EEEBMN CCOC[C@H]1CCN(C)C2(CN(C(=O)c3cccc(C#N)c3)C2)C1 ZINC000306127294 466488825 /nfs/dbraw/zinc/48/88/25/466488825.db2.gz FUOFAGWYWJSUCP-INIZCTEOSA-N 0 1 327.428 2.131 40 30 EEEBMN O=C1NC(=S)N(c2ccccc2)C(=O)C1=CNc1cccc(O)c1 ZINC000000045683 462540599 /nfs/dbraw/zinc/54/05/99/462540599.db2.gz KEXQJMMEHGKVCQ-XKYMITNMSA-N 0 1 339.376 2.159 40 30 EEEBMN Cn1cncc1CN1CC[C@]2(C[C@@H](Nc3cccc(C#N)c3)CO2)C1 ZINC000107225983 463562854 /nfs/dbraw/zinc/56/28/54/463562854.db2.gz QMEPEBBTVBUHJS-MJGOQNOKSA-N 0 1 337.427 2.137 40 30 EEEBMN Cc1cc(=O)[n-]c(NC(=[NH2+])Nc2ccc(SC(F)F)cc2)n1 ZINC000012512242 211395520 /nfs/dbraw/zinc/39/55/20/211395520.db2.gz GMTXCKYCXRQXHB-UHFFFAOYSA-N 0 1 325.344 2.451 40 30 EEEBMN N#Cc1cccc(CN2CC[C@@H]3[C@@H]2CC(=O)N3Cc2ccncc2)c1 ZINC000096184069 463195895 /nfs/dbraw/zinc/19/58/95/463195895.db2.gz LZXCPIVRNREPGK-MOPGFXCFSA-N 0 1 332.407 2.329 40 30 EEEBMN COc1cccc(OC)c1C=Nn1c(=S)[nH]nc1C(F)(F)F ZINC000004293341 210162653 /nfs/dbraw/zinc/16/26/53/210162653.db2.gz VFRAVVJZUYYUMR-SOFYXZRVSA-N 0 1 332.307 2.485 40 30 EEEBMN N#Cc1cc(NC(=O)N2CCC[C@@H](CN3CCOCC3)C2)ccc1F ZINC000096411844 463244701 /nfs/dbraw/zinc/24/47/01/463244701.db2.gz JSQRRLKHVAURRX-AWEZNQCLSA-N 0 1 346.406 2.273 40 30 EEEBMN N#Cc1ccc(OCCNC(=O)c2n[nH]nc2-c2ccccc2)cc1 ZINC000194198688 463813916 /nfs/dbraw/zinc/81/39/16/463813916.db2.gz FBPKJPJMSRBUSI-UHFFFAOYSA-N 0 1 333.351 2.152 40 30 EEEBMN COc1cc(C=NNc2ccc([N+](=O)[O-])cn2)cc([N+](=O)[O-])c1O ZINC000408748933 466683044 /nfs/dbraw/zinc/68/30/44/466683044.db2.gz CTWGIOBGEMCLLG-UUASQNMZSA-N 0 1 333.260 2.058 40 30 EEEBMN C[C@H]1CCN(S(=O)(=O)CCCC#N)CCN1Cc1ccccc1 ZINC000096433538 463262524 /nfs/dbraw/zinc/26/25/24/463262524.db2.gz JKLVHXHRKXQDHY-INIZCTEOSA-N 0 1 335.473 2.216 40 30 EEEBMN CCOC[C@@H]1CCN(C)C2(CN(C(=O)c3cccc(C#N)c3)C2)C1 ZINC000306127295 466490053 /nfs/dbraw/zinc/49/00/53/466490053.db2.gz FUOFAGWYWJSUCP-MRXNPFEDSA-N 0 1 327.428 2.131 40 30 EEEBMN C=CCN1CCCC[C@H]2CN(S(=O)(=O)c3cccc(F)c3)C[C@H]21 ZINC000072330679 216154978 /nfs/dbraw/zinc/15/49/78/216154978.db2.gz SUBLFQQMCMYCBY-WMLDXEAASA-N 0 1 338.448 2.487 40 30 EEEBMN Cc1ccnc(Sc2nc3c(C)cccn3c(=O)c2/C=N/O)n1 ZINC000000567563 462571755 /nfs/dbraw/zinc/57/17/55/462571755.db2.gz PNUCFIDIMCGKSC-CAOOACKPSA-N 0 1 327.369 2.061 40 30 EEEBMN CCOC(=O)c1c(O)coc1Nc1ccc(Br)cc1 ZINC000001617126 462585225 /nfs/dbraw/zinc/58/52/25/462585225.db2.gz GUZAEXKIKUZYTO-UHFFFAOYSA-N 0 1 326.146 2.235 40 30 EEEBMN CCOC(=O)C1=C(Nc2ccc(Br)cc2)OCC1=O ZINC000001617126 462585233 /nfs/dbraw/zinc/58/52/33/462585233.db2.gz GUZAEXKIKUZYTO-UHFFFAOYSA-N 0 1 326.146 2.235 40 30 EEEBMN C[C@H](NCC(=O)N[C@](C)(C#N)C1CC1)c1ccc2c(c1)CCC(=O)N2 ZINC000096491031 463287136 /nfs/dbraw/zinc/28/71/36/463287136.db2.gz HAHPHOOSGGJXDF-HXPMCKFVSA-N 0 1 340.427 2.030 40 30 EEEBMN COc1cccc(OC)c1C=Nn1c(=S)[nH]nc1C(F)(F)F ZINC000245240925 464468950 /nfs/dbraw/zinc/46/89/50/464468950.db2.gz VFRAVVJZUYYUMR-UHFFFAOYSA-N 0 1 332.307 2.485 40 30 EEEBMN COc1ccc(OC)c(C=Nn2c(=S)[nH]nc2C(F)(F)F)c1 ZINC000005558506 462662995 /nfs/dbraw/zinc/66/29/95/462662995.db2.gz DRCJKZQIRZYOIK-OMCISZLKSA-N 0 1 332.307 2.485 40 30 EEEBMN CN1CC[C@H](N2CCC(NC(=O)CCc3ccsc3)CC2)C1=O ZINC000329206499 465267174 /nfs/dbraw/zinc/26/71/74/465267174.db2.gz YFMGHBIRHGNFOE-HNNXBMFYSA-N 0 1 335.473 2.332 40 30 EEEBMN C[C@@H](NCC(=O)N[C@@](C)(C#N)C1CC1)c1ccc2c(c1)CCC(=O)N2 ZINC000096491029 463286317 /nfs/dbraw/zinc/28/63/17/463286317.db2.gz HAHPHOOSGGJXDF-BLVKFPJESA-N 0 1 340.427 2.030 40 30 EEEBMN CC[C@@]1(C)C[C@]2(CCC[N@@H+](CC#CCN3CCOCC3)C2)CCO1 ZINC000002289116 462591852 /nfs/dbraw/zinc/59/18/52/462591852.db2.gz QCWLWXCLQMWJSW-PMACEKPBSA-N 0 1 334.504 2.383 40 30 EEEBMN N#Cc1cc2c([nH]c1=O)CCN(C(=O)CCc1cccc(Cl)c1)C2 ZINC000225681972 241985513 /nfs/dbraw/zinc/98/55/13/241985513.db2.gz CCIZPHJOKSGZSG-UHFFFAOYSA-N 0 1 341.798 2.417 40 30 EEEBMN N#CCCCCN1CCN([C@H]2CCN(c3ccccc3)C2=O)CC1 ZINC000079035331 217178383 /nfs/dbraw/zinc/17/83/83/217178383.db2.gz YBVILTMUGBYOMH-SFHVURJKSA-N 0 1 326.444 2.103 40 30 EEEBMN C=CCn1c(=S)[nH]nc1CCN1CCN(Cc2ccccc2)CC1 ZINC000041689978 519166284 /nfs/dbraw/zinc/16/62/84/519166284.db2.gz WQGXQYAMQRZTHM-UHFFFAOYSA-N 0 1 343.500 2.487 40 30 EEEBMN COc1cc(CN=Nc2nn[nH]n2)ccc1OCc1ccc(F)cc1 ZINC000016214645 521995569 /nfs/dbraw/zinc/99/55/69/521995569.db2.gz GILKSRADBGPUMF-GIJQJNRQSA-N 0 1 342.334 2.372 40 30 EEEBMN N#Cc1c2[nH]c(=O)[nH]c(=O)c2sc1SCCN1CCCCC1 ZINC000019200274 212004404 /nfs/dbraw/zinc/00/44/04/212004404.db2.gz PLYXIUWGOUTVLP-UHFFFAOYSA-N 0 1 336.442 2.140 40 30 EEEBMN CCNc1cc(=N)n(CC)c2n[nH]c(N=Cc3ccccc3O)c21 ZINC000015022563 462937591 /nfs/dbraw/zinc/93/75/91/462937591.db2.gz HQXAYHMYYHAJHU-UHFFFAOYSA-O 0 1 325.396 2.341 40 30 EEEBMN C=CCOC[C@@H]1CN(C)C(=O)[C@@H]2CCN(Cc3cc(C)on3)CC[C@@H]21 ZINC000096066443 463165023 /nfs/dbraw/zinc/16/50/23/463165023.db2.gz OQKUHXWZCSENML-CGTJXYLNSA-N 0 1 347.459 2.102 40 30 EEEBMN O=C1NC(=S)N(c2ccccc2)C(=O)C1=CNc1ccccc1O ZINC000408739599 466683081 /nfs/dbraw/zinc/68/30/81/466683081.db2.gz CVPVGMVGKGAEPV-NNLQFVHNSA-N 0 1 339.376 2.159 40 30 EEEBMN Fc1ccccc1Cn1cc(CN=Nc2nn[nH]n2)c2ccccc21 ZINC000408977208 466684814 /nfs/dbraw/zinc/68/48/14/466684814.db2.gz VXKAWOZRLFBPAQ-DJKKODMXSA-N 0 1 335.346 2.788 40 30 EEEBMN Cc1c(C#N)cccc1NC(=O)N1CCN(CC(C)(C)O)C[C@H]1C ZINC000186718527 464057048 /nfs/dbraw/zinc/05/70/48/464057048.db2.gz JMMIUKUHZUVNET-CYBMUJFWSA-N 0 1 330.432 2.176 40 30 EEEBMN C=CCN1C(=O)COC2(CCN(Cc3c(C)noc3C)CC2)[C@H]1C ZINC000096201543 463206665 /nfs/dbraw/zinc/20/66/65/463206665.db2.gz JTDBYZMGIGQWAX-OAHLLOKOSA-N 0 1 333.432 2.059 40 30 EEEBMN Cn1cc(CN2CC[C@]3(C[C@H](Nc4cccc(C#N)c4)CO3)C2)cn1 ZINC000096218871 463216145 /nfs/dbraw/zinc/21/61/45/463216145.db2.gz DYIABHPWKCEFNE-OALUTQOASA-N 0 1 337.427 2.137 40 30 EEEBMN C[C@@H](C[N@H+]1CCC[C@@H](C)C1)NS(=O)(=O)Cc1cccc(C#N)c1 ZINC000195574165 464080630 /nfs/dbraw/zinc/08/06/30/464080630.db2.gz SCXULBFIAFLYAI-CABCVRRESA-N 0 1 335.473 2.098 40 30 EEEBMN O=[N+]([O-])c1ccc(N=NCc2ccccc2F)c(-c2nn[nH]n2)c1 ZINC000408735968 466683229 /nfs/dbraw/zinc/68/32/29/466683229.db2.gz YZXNDDGJXYYBHW-LZYBPNLTSA-N 0 1 327.279 2.360 40 30 EEEBMN C#CCN1C(=O)S/C(=C/c2cc([N+](=O)[O-])cc(OCC)c2O)C1=O ZINC000409040707 466684153 /nfs/dbraw/zinc/68/41/53/466684153.db2.gz HTGHHMXJDFELQA-KPKJPENVSA-N 0 1 348.336 2.369 40 30 EEEBMN C[C@H](O)[C@@H]1CCCN([C@@H]2CCCN(c3ccc(C#N)cc3)C2=O)C1 ZINC000096497124 463290454 /nfs/dbraw/zinc/29/04/54/463290454.db2.gz DJESYXFDJSHQIA-YXJHDRRASA-N 0 1 327.428 2.146 40 30 EEEBMN Cc1ccnc(NS(=O)(=O)c2ccc(NN=C(C#N)C#N)cc2)n1 ZINC000104123271 219348293 /nfs/dbraw/zinc/34/82/93/219348293.db2.gz VNPAEOJKPPELQG-VXPUYCOJSA-N 0 1 341.356 2.085 40 30 EEEBMN CN1CCC(C#N)(NC(=O)c2ccc(F)c(Br)c2)CC1 ZINC000080088213 217278208 /nfs/dbraw/zinc/27/82/08/217278208.db2.gz QZLOYDBXDXUIKA-UHFFFAOYSA-N 0 1 340.196 2.306 40 30 EEEBMN 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