smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C(Cl)CSc1nc(C)c(CC(=O)Nc2nc3nc(C)cc(=O)n3[n-]2)s1 ZINC001129520656 1078532001 /nfs/dbraw/zinc/53/20/01/1078532001.db2.gz QESNWIWFCIOYAQ-UHFFFAOYSA-N -1 1 410.912 2.517 20 30 HFEDMM CCOC(=O)C(F)(F)[C@H]1CCCC(=N[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])C1 ZINC000772844788 1078668702 /nfs/dbraw/zinc/66/87/02/1078668702.db2.gz MXCHYZZPEWDAGT-NSHDSACASA-N -1 1 419.406 2.618 20 30 HFEDMM Cc1nc(-c2ccccn2)[n-]c(=O)c1CCOC(=O)[C@H](C)Oc1ccccc1C#N ZINC000806015766 1079388955 /nfs/dbraw/zinc/38/89/55/1079388955.db2.gz BVFQVXBSMBAMQX-HNNXBMFYSA-N -1 1 404.426 2.978 20 30 HFEDMM C[C@@]1(C2CC2)NC(=O)N(c2cccc([N-]S(=O)(=O)c3ccc(C#N)cc3)c2)C1=O ZINC000790084007 1077927461 /nfs/dbraw/zinc/92/74/61/1077927461.db2.gz SMCOBEJZHNNOPU-FQEVSTJZSA-N -1 1 410.455 2.584 20 30 HFEDMM CCCCCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCOC[C@H]1c1nn[n-]n1 ZINC001170382262 1077964075 /nfs/dbraw/zinc/96/40/75/1077964075.db2.gz GGKBGEGAQXKROJ-CVEARBPZSA-N -1 1 424.546 2.744 20 30 HFEDMM CC(C)(C)OC(=O)N1CCC(N=Nc2nc3[nH][n-]cc-3c(=O)n2)[C@H](C2CCCC2)C1 ZINC000792999699 1078044720 /nfs/dbraw/zinc/04/47/20/1078044720.db2.gz MZKSZUGNHATXRX-AWEZNQCLSA-N -1 1 415.498 2.647 20 30 HFEDMM C=CCCCNC(=O)c1ccc(NC(=O)Cc2sc(N3CCCC3)nc2[O-])cc1 ZINC000790578970 1078067402 /nfs/dbraw/zinc/06/74/02/1078067402.db2.gz DCWWKRQILSUZIA-QGZVFWFLSA-N -1 1 414.531 2.805 20 30 HFEDMM Cc1nc(C#N)c(N2CCC(C(=O)NCc3cccc(Br)c3[O-])CC2)o1 ZINC000793968431 1078349141 /nfs/dbraw/zinc/34/91/41/1078349141.db2.gz KHHMISXVCAVHMV-UHFFFAOYSA-N -1 1 419.279 2.856 20 30 HFEDMM CCc1ccc([C@@H](C#N)N(C)C(=O)CCc2c(C)nc(N3CCOCC3)[n-]c2=O)cc1 ZINC001129492122 1078511891 /nfs/dbraw/zinc/51/18/91/1078511891.db2.gz NGPBXSCPSDQGKJ-HXUWFJFHSA-N -1 1 423.517 2.546 20 30 HFEDMM N#Cc1ccc(S(=O)(=O)Oc2ccc([N-]S(=O)(=O)c3ccccc3)cc2)o1 ZINC000804972190 1078809621 /nfs/dbraw/zinc/80/96/21/1078809621.db2.gz BYQUGHIGWLSYIF-UHFFFAOYSA-N -1 1 404.425 2.720 20 30 HFEDMM C#CCn1cc(CNC(=O)c2cc(S(=O)(=O)[N-]c3cccc(C)c3)ccc2C)cn1 ZINC000788220763 1077082107 /nfs/dbraw/zinc/08/21/07/1077082107.db2.gz GNTWVPLMMRHMFA-UHFFFAOYSA-N -1 1 422.510 2.864 20 30 HFEDMM CC(=NNc1ccc(S(=O)(=O)NC2CCCC2)cn1)c1cc(C(=O)[O-])ccc1O ZINC000757459589 1077950577 /nfs/dbraw/zinc/95/05/77/1077950577.db2.gz JOFRDHYJNBTBIL-UHFFFAOYSA-N -1 1 418.475 2.542 20 30 HFEDMM CC(N=Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1[N+](=O)[O-])c1ncc[nH]1 ZINC000790141238 1077955638 /nfs/dbraw/zinc/95/56/38/1077955638.db2.gz AVUOXKNZNMUDJU-UHFFFAOYSA-N -1 1 400.420 2.955 20 30 HFEDMM C[C@@H](C#N)S(=O)(=O)c1ccc([N-]S(=O)(=O)C2=Cc3ccccc3OCC2)cc1 ZINC000792661388 1077961884 /nfs/dbraw/zinc/96/18/84/1077961884.db2.gz JYBOATWUFWJCMJ-AWEZNQCLSA-N -1 1 418.496 2.938 20 30 HFEDMM N#Cc1ccc(S(=O)(=O)[N-]c2cccc(N3CCC3=O)c2)cc1Br ZINC000790351327 1078002071 /nfs/dbraw/zinc/00/20/71/1078002071.db2.gz LYWYVRYJNZITLY-UHFFFAOYSA-N -1 1 406.261 2.858 20 30 HFEDMM C=CCNC(=O)c1ccc(NS(=O)(=O)c2cc(C(=O)[O-])c(OC)cc2Cl)cc1 ZINC000790394818 1078014426 /nfs/dbraw/zinc/01/44/26/1078014426.db2.gz WYTKDWWVYGKRDI-UHFFFAOYSA-N -1 1 424.862 2.763 20 30 HFEDMM CCOc1cc(C(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C#N)cc(Cl)c1[O-] ZINC000762678272 1079509890 /nfs/dbraw/zinc/50/98/90/1079509890.db2.gz PPFZDGHDJRRLQC-GXTWGEPZSA-N -1 1 409.870 2.933 20 30 HFEDMM CC(C)(C)OC(=O)N1C[C@H]2C[C@@]2(C=NNc2nc(=O)c3cnn(C(C)(C)C)c3[n-]2)C1 ZINC000793014068 1078049310 /nfs/dbraw/zinc/04/93/10/1078049310.db2.gz WSBCZHXDRHSSCZ-MPBGBICISA-N -1 1 415.498 2.942 20 30 HFEDMM Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)Nc1cc2ccccc2cc1C#N ZINC001129796265 1078735188 /nfs/dbraw/zinc/73/51/88/1078735188.db2.gz ROOQBPZSCNAMNN-UHFFFAOYSA-N -1 1 417.469 2.923 20 30 HFEDMM C#C[C@H]([N-]S(=O)(=O)c1cc(C(=O)OC)cc(F)c1Br)C(C)(C)C ZINC000805148893 1078945810 /nfs/dbraw/zinc/94/58/10/1078945810.db2.gz PCRFPJRDQJBQDR-LBPRGKRZSA-N -1 1 406.273 2.701 20 30 HFEDMM CCOC(=O)c1n[n-]c(-c2cccc(CNC(=O)NCc3cc(C#N)ccc3F)c2)n1 ZINC000789038126 1077390971 /nfs/dbraw/zinc/39/09/71/1077390971.db2.gz HCNVVAIGGZZLJW-UHFFFAOYSA-N -1 1 422.420 2.659 20 30 HFEDMM CSc1nc(Nc2[nH]c(=O)nc3[n-]c(=O)[nH]c32)c(C#N)c(-c2ccc(C)cc2)n1 ZINC001170213462 1077908634 /nfs/dbraw/zinc/90/86/34/1077908634.db2.gz JOXLDMSCGOCUCF-UHFFFAOYSA-N -1 1 406.431 2.818 20 30 HFEDMM C[C@]1(C2CC2)NC(=O)N(c2cccc([N-]S(=O)(=O)c3ccccc3CC#N)c2)C1=O ZINC000790084439 1077926764 /nfs/dbraw/zinc/92/67/64/1077926764.db2.gz XENAVIKWIAMCFT-OAQYLSRUSA-N -1 1 424.482 2.778 20 30 HFEDMM COc1ccccc1[C@H]1[C@@H]([N-]C(=O)C(F)(F)F)CCCN1C(=O)NCCCC#N ZINC000807103711 1080282468 /nfs/dbraw/zinc/28/24/68/1080282468.db2.gz VKIOVUCBQATZMP-HOCLYGCPSA-N -1 1 412.412 2.893 20 30 HFEDMM CNC(=O)Oc1cccc([N-]S(=O)(=O)c2ccc(C#N)c(Br)c2)c1 ZINC000793464298 1078180621 /nfs/dbraw/zinc/18/06/21/1078180621.db2.gz ORUKHDOOUCCRQK-UHFFFAOYSA-N -1 1 410.249 2.840 20 30 HFEDMM C=CCOc1ccc(/C=C/C(=O)Nc2cc(S(=O)(=O)NC)ccc2[O-])cc1OC ZINC000794122421 1078374672 /nfs/dbraw/zinc/37/46/72/1078374672.db2.gz DUCGULNVOSNISH-UXBLZVDNSA-N -1 1 418.471 2.526 20 30 HFEDMM C#CCCCS(=O)(=O)N(C)Cc1cccc([N-]S(=O)(=O)c2ccccc2)c1 ZINC000804985780 1078822323 /nfs/dbraw/zinc/82/23/23/1078822323.db2.gz ZGDPDYKQJGKDNE-UHFFFAOYSA-N -1 1 406.529 2.662 20 30 HFEDMM C=C(C[N-]S(=O)(=O)c1cc(C(=O)OC)oc1Br)c1ccccc1 ZINC000805121861 1078920921 /nfs/dbraw/zinc/92/09/21/1078920921.db2.gz JSQOTENRUPGNPD-UHFFFAOYSA-N -1 1 400.250 2.820 20 30 HFEDMM COC(=O)c1cc(S(=O)(=O)[N-]CC(C)(C)CCC#N)c(F)cc1Br ZINC000805139485 1078936642 /nfs/dbraw/zinc/93/66/42/1078936642.db2.gz VZUXLJXFBNOXCJ-UHFFFAOYSA-N -1 1 421.288 2.983 20 30 HFEDMM C[C@@H](OCC(=O)[C@H](C#N)c1nc(=O)c2c3c(sc2[n-]1)CCCC3)c1nccn1C ZINC000805844133 1079321430 /nfs/dbraw/zinc/32/14/30/1079321430.db2.gz FNQJMKXRYYJRRW-YPMHNXCESA-N -1 1 411.487 2.963 20 30 HFEDMM Cc1nc(-c2ccccn2)[n-]c(=O)c1CCOC(=O)[C@@H](C)Oc1ccccc1C#N ZINC000806015767 1079389032 /nfs/dbraw/zinc/38/90/32/1079389032.db2.gz BVFQVXBSMBAMQX-OAHLLOKOSA-N -1 1 404.426 2.978 20 30 HFEDMM C#C[C@@H](CCC)NC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000791197361 1077321176 /nfs/dbraw/zinc/32/11/76/1077321176.db2.gz KAHAINIFIXKYDZ-INIZCTEOSA-N -1 1 414.483 2.790 20 30 HFEDMM CC(=NNc1ncccc1C)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)[O-])cc1 ZINC000790192752 1077967317 /nfs/dbraw/zinc/96/73/17/1077967317.db2.gz DFXNNZIJRAPQFH-GOSISDBHSA-N -1 1 416.503 2.854 20 30 HFEDMM CC(C)(C)OC(=O)N1C[C@@H](C#N)[C@@H]([N-]S(=O)(=O)c2cc(Cl)ccc2F)C1 ZINC000790273565 1077993111 /nfs/dbraw/zinc/99/31/11/1077993111.db2.gz GGHSLZVJBGXRET-MFKMUULPSA-N -1 1 403.863 2.516 20 30 HFEDMM CC(C)(C)OC(=O)N1C[C@@H]2C[C@]2(C=NNc2nc(=O)c3cnn(C(C)(C)C)c3[n-]2)C1 ZINC000793014072 1078049290 /nfs/dbraw/zinc/04/92/90/1078049290.db2.gz WSBCZHXDRHSSCZ-YUNKPMOVSA-N -1 1 415.498 2.942 20 30 HFEDMM C=CCn1c(=O)c2ccc(C(=O)N3CC(N(C)Cc4ccccc4)C3)cc2[n-]c1=S ZINC000804533057 1078570214 /nfs/dbraw/zinc/57/02/14/1078570214.db2.gz UDIHBFNKUHWDDQ-UHFFFAOYSA-N -1 1 420.538 2.828 20 30 HFEDMM C=CCCS(=O)(=O)N1CCC[C@H]([N-]C(=O)C(F)(F)F)[C@@H]1c1ccccc1OC ZINC000805144287 1078943922 /nfs/dbraw/zinc/94/39/22/1078943922.db2.gz YPRYCVIVLHCZMA-HOCLYGCPSA-N -1 1 420.453 2.785 20 30 HFEDMM C#C[C@@H]([N-]S(=O)(=O)c1cc(C(=O)OC)c(Br)cc1F)C(C)(C)C ZINC000805147309 1078945554 /nfs/dbraw/zinc/94/55/54/1078945554.db2.gz WAKZCAYSJVISDZ-CYBMUJFWSA-N -1 1 406.273 2.701 20 30 HFEDMM CN(C(=O)COC(=O)c1nn(-c2ccc(F)cc2)cc1[O-])C1(C#N)CCCCC1 ZINC000787956702 1077008075 /nfs/dbraw/zinc/00/80/75/1077008075.db2.gz VXYQPXZATAARKW-UHFFFAOYSA-N -1 1 400.410 2.559 20 30 HFEDMM CCOC(=O)c1cnn(CCC#N)c1[N-]S(=O)(=O)C1=Cc2ccccc2OCC1 ZINC000788091178 1077056385 /nfs/dbraw/zinc/05/63/85/1077056385.db2.gz SYWUTVLDLIYBGU-UHFFFAOYSA-N -1 1 416.459 2.539 20 30 HFEDMM COc1c([O-])c(C=Nn2c(C)c(Br)c(C)c(C#N)c2=O)ccc1[N+](=O)[O-] ZINC000788456053 1077165472 /nfs/dbraw/zinc/16/54/72/1077165472.db2.gz XLSVJCZFTAUFGZ-UHFFFAOYSA-N -1 1 421.207 2.604 20 30 HFEDMM C#C[C@H](CCC)NC(=O)c1ccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 ZINC000791742667 1077534815 /nfs/dbraw/zinc/53/48/15/1077534815.db2.gz IURUDYIBCHADCB-CQSZACIVSA-N -1 1 412.471 2.601 20 30 HFEDMM CCOC(=O)c1n[n-]c(-c2cccc(CNC(=O)Cc3ccccc3CC#N)c2)n1 ZINC000790159793 1077961908 /nfs/dbraw/zinc/96/19/08/1077961908.db2.gz KWKSAVOBHJLSJM-UHFFFAOYSA-N -1 1 403.442 2.573 20 30 HFEDMM CC(C)[C@H](C(=O)[N-]S(=O)(=O)c1ccc(C(F)(F)F)cc1C#N)N1CCCCC1 ZINC000790868317 1078164978 /nfs/dbraw/zinc/16/49/78/1078164978.db2.gz KTHDULISGUCRNG-MRXNPFEDSA-N -1 1 417.453 2.892 20 30 HFEDMM Cc1nc(C(C)C)[n-]c(=O)c1C(=O)NCCCc1nn(-c2ccccc2)c(N)c1C#N ZINC000747204279 1078498306 /nfs/dbraw/zinc/49/83/06/1078498306.db2.gz YPSHPAPZILUOQJ-UHFFFAOYSA-N -1 1 419.489 2.616 20 30 HFEDMM N#Cc1ccc(N2CC[C@@H](OC(=O)c3nn(-c4ccc(F)cc4)cc3[O-])C2=O)cc1 ZINC000787959933 1077009356 /nfs/dbraw/zinc/00/93/56/1077009356.db2.gz XDSMBRAAYLQWSV-GOSISDBHSA-N -1 1 406.373 2.551 20 30 HFEDMM C#CCN(C)C(=O)c1cccc([N-]S(=O)(=O)c2ccc(Br)cc2)c1 ZINC000790961317 1077255186 /nfs/dbraw/zinc/25/51/86/1077255186.db2.gz RINNJDHGIRLVAD-UHFFFAOYSA-N -1 1 407.289 2.955 20 30 HFEDMM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]N=Cc1cnn(Cc2ccccc2)c1Cl ZINC000789024320 1077387966 /nfs/dbraw/zinc/38/79/66/1077387966.db2.gz UZWQJDHQFPYMEQ-UHFFFAOYSA-N -1 1 419.850 2.805 20 30 HFEDMM CCOC(=O)c1n[n-]c(-c2cccc(CNC(=O)C=Cc3ccccc3C#N)c2)n1 ZINC000790156997 1077961436 /nfs/dbraw/zinc/96/14/36/1077961436.db2.gz COUIGMOGAORHII-KHPPLWFESA-N -1 1 401.426 2.850 20 30 HFEDMM CS(=O)(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(C#N)c(F)c2)cc1Cl ZINC000793358855 1078146550 /nfs/dbraw/zinc/14/65/50/1078146550.db2.gz RHVJGUBGQASXEF-UHFFFAOYSA-N -1 1 403.844 2.523 20 30 HFEDMM COc1ccc(-n2cc([O-])c(C(=O)OCCOc3ccc(C#N)cc3OC)n2)cc1 ZINC000805555112 1079140550 /nfs/dbraw/zinc/14/05/50/1079140550.db2.gz NIJVWGHHBODEBL-UHFFFAOYSA-N -1 1 409.398 2.703 20 30 HFEDMM Cc1nc(-c2ccccn2)[n-]c(=O)c1CCOC(=O)Cc1ccc(OCC#N)cc1 ZINC000806017211 1079391745 /nfs/dbraw/zinc/39/17/45/1079391745.db2.gz BEBXGSXQCGPYDX-UHFFFAOYSA-N -1 1 404.426 2.783 20 30 HFEDMM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]N=Cc1c(F)cccc1OC(F)(F)F ZINC000789024667 1077387981 /nfs/dbraw/zinc/38/79/81/1077387981.db2.gz YBKSUMVFNSBTKU-UHFFFAOYSA-N -1 1 407.301 2.945 20 30 HFEDMM Cc1c(C)n(C2CCCC2)c(NC(=O)CN2CCC(c3n[n-]c(=O)o3)CC2)c1C#N ZINC001170245164 1077916021 /nfs/dbraw/zinc/91/60/21/1077916021.db2.gz UNJBPJBIKFUTKJ-UHFFFAOYSA-N -1 1 412.494 2.998 20 30 HFEDMM CCCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCOC[C@@H]1c1nn[n-]n1 ZINC001170382269 1077964036 /nfs/dbraw/zinc/96/40/36/1077964036.db2.gz GGKBGEGAQXKROJ-JKSUJKDBSA-N -1 1 424.546 2.744 20 30 HFEDMM COc1ccccc1[C@H]1[C@@H]([N-]C(=O)C(F)(F)F)CCCN1C(=O)NC[C@@H](C)C#N ZINC000807092755 1080272400 /nfs/dbraw/zinc/27/24/00/1080272400.db2.gz FGMBHIUYBNRTQJ-NOLJZWGESA-N -1 1 412.412 2.748 20 30 HFEDMM Cc1nc(C(C)C)[n-]c(=O)c1C(=O)N1CCN(c2c(C#N)cnc3ccccc32)CC1 ZINC000747378171 1080377948 /nfs/dbraw/zinc/37/79/48/1080377948.db2.gz ZGLXFOWCAQUFOJ-UHFFFAOYSA-N -1 1 416.485 2.996 20 30 HFEDMM CC(C)[C@@H](C(=O)[N-]S(=O)(=O)c1ccc(C(F)(F)F)cc1C#N)N1CCCCC1 ZINC000790868310 1078165016 /nfs/dbraw/zinc/16/50/16/1078165016.db2.gz KTHDULISGUCRNG-INIZCTEOSA-N -1 1 417.453 2.892 20 30 HFEDMM CC(C)(C)OC(=O)N1CCc2ccccc2[C@@H]1C[N-]S(=O)(=O)c1ccc(C#N)o1 ZINC000805100195 1078886846 /nfs/dbraw/zinc/88/68/46/1078886846.db2.gz VSBHXHTXQJONCJ-KRWDZBQOSA-N -1 1 417.487 2.964 20 30 HFEDMM C#CCn1cc(CNC(=O)c2cccc([N-]S(=O)(=O)c3cc(C)ccc3C)c2)cn1 ZINC000788211124 1077080441 /nfs/dbraw/zinc/08/04/41/1077080441.db2.gz BIPNUAAYLTXQRL-UHFFFAOYSA-N -1 1 422.510 2.864 20 30 HFEDMM C#CCN(C)C(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc21 ZINC000790966794 1077257147 /nfs/dbraw/zinc/25/71/47/1077257147.db2.gz KAQKRBSSHAJPLL-UHFFFAOYSA-N -1 1 413.430 2.586 20 30 HFEDMM C#CCn1ccc(CN(CC)C(=O)c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)n1 ZINC000788832885 1077313939 /nfs/dbraw/zinc/31/39/39/1077313939.db2.gz YIBSYCVHQBTEJH-UHFFFAOYSA-N -1 1 422.510 2.979 20 30 HFEDMM Cc1ccc(C#N)cc1S(=O)(=O)[N-]c1cccc(N2C(=O)N[C@](C)(C3CC3)C2=O)c1 ZINC000790084074 1077927387 /nfs/dbraw/zinc/92/73/87/1077927387.db2.gz UYWFOANDIUMGAF-OAQYLSRUSA-N -1 1 424.482 2.892 20 30 HFEDMM C[C@@]1(C2CC2)NC(=O)N(c2cccc([N-]S(=O)(=O)c3cccc(C#N)c3)c2)C1=O ZINC000790083994 1077927470 /nfs/dbraw/zinc/92/74/70/1077927470.db2.gz SHWVFOPQUVIOSA-FQEVSTJZSA-N -1 1 410.455 2.584 20 30 HFEDMM C[C@@H](C#N)S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)N(C)CCC3)cc1 ZINC000792661345 1077962170 /nfs/dbraw/zinc/96/21/70/1077962170.db2.gz JMRPIRZBIANAKJ-AWEZNQCLSA-N -1 1 419.528 2.556 20 30 HFEDMM CCOC(=O)c1n[n-]c(-c2cccc(CNC(=O)c3ccc(C=NOC)cc3)c2)n1 ZINC000790160906 1077962228 /nfs/dbraw/zinc/96/22/28/1077962228.db2.gz WDKVKAMSDRFLFN-UHFFFAOYSA-N -1 1 407.430 2.559 20 30 HFEDMM CCCc1c(NC(=O)N=c2ccnc3n(C)[n-]cc2-3)cnn1-c1cccc(C#N)c1 ZINC000806491192 1079741254 /nfs/dbraw/zinc/74/12/54/1079741254.db2.gz FFEPDRLBVGRSPC-UHFFFAOYSA-N -1 1 400.446 2.996 20 30 HFEDMM 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ZINC000788570233 1077209026 /nfs/dbraw/zinc/20/90/26/1077209026.db2.gz ZTEQFKNSOYSLKQ-UHFFFAOYSA-N -1 1 420.429 2.872 20 30 HFEDMM C#CCOc1ccc(NC(=O)NCc2cccc(-c3nc(C(=O)OCC)n[n-]3)c2)cc1 ZINC000788598814 1077218953 /nfs/dbraw/zinc/21/89/53/1077218953.db2.gz MCKNTSJJCIJYIW-UHFFFAOYSA-N -1 1 419.441 2.982 20 30 HFEDMM CSc1nc(C)c(CCC(=O)O[C@H]2CCCN(c3cc(C#N)ccn3)C2)c(=O)[n-]1 ZINC000791975004 1077617648 /nfs/dbraw/zinc/61/76/48/1077617648.db2.gz GKRVTJHAJOJTOJ-HNNXBMFYSA-N -1 1 413.503 2.624 20 30 HFEDMM CCOC(=O)[C@H](Cc1cc(Cl)cc(Cl)c1)[N-]S(=O)(=O)CC(C)(C)C#N ZINC000790039650 1077907669 /nfs/dbraw/zinc/90/76/69/1077907669.db2.gz MHZMDMJOSWBUTE-AWEZNQCLSA-N -1 1 407.319 2.937 20 30 HFEDMM C[C@]1(C2CC2)NC(=O)N(c2cccc([N-]S(=O)(=O)c3cccc(C#N)c3)c2)C1=O ZINC000790084004 1077927426 /nfs/dbraw/zinc/92/74/26/1077927426.db2.gz SHWVFOPQUVIOSA-HXUWFJFHSA-N -1 1 410.455 2.584 20 30 HFEDMM CCOC(=O)c1ccc(S(=O)(=O)NN=Cc2c([O-])ccc(Cl)c2F)cc1 ZINC000790170491 1077964552 /nfs/dbraw/zinc/96/45/52/1077964552.db2.gz ATBIEVBEYBGELI-UHFFFAOYSA-N -1 1 400.815 2.674 20 30 HFEDMM N#Cc1ccc(S(=O)(=O)[N-]c2cccc(N3CCNC3=O)c2)cc1Br ZINC000788483776 1077176610 /nfs/dbraw/zinc/17/66/10/1077176610.db2.gz GEEOHPFYIUBZEK-UHFFFAOYSA-N -1 1 421.276 2.651 20 30 HFEDMM N#CC(=C([O-])c1cc([N+](=O)[O-])ccc1N1CCOCC1)c1cnc2ccccc2n1 ZINC000792113384 1077702226 /nfs/dbraw/zinc/70/22/26/1077702226.db2.gz GRZDWFZLWDOQAP-MRXNPFEDSA-N -1 1 403.398 2.865 20 30 HFEDMM O=S(=O)(c1ccccc1NN=Cc1c([O-])ccc(Cl)c1F)N1CCOCC1 ZINC000790168727 1077964349 /nfs/dbraw/zinc/96/43/49/1077964349.db2.gz ZIEAMKRLQPIXNH-UHFFFAOYSA-N -1 1 413.858 2.652 20 30 HFEDMM CC(=NNc1ncccc1C)c1ccc(S(=O)(=O)N(C)CCCC(=O)[O-])cc1 ZINC000790193374 1077967545 /nfs/dbraw/zinc/96/75/45/1077967545.db2.gz FAMYNWRCSBFYBB-UHFFFAOYSA-N -1 1 404.492 2.711 20 30 HFEDMM N#CCOc1cccc(NS(=O)(=O)c2ccc(C(=O)[O-])cc2OC(F)(F)F)c1 ZINC000792699336 1077977803 /nfs/dbraw/zinc/97/78/03/1077977803.db2.gz SFPNUOSHNPYFSZ-UHFFFAOYSA-N -1 1 416.333 2.987 20 30 HFEDMM C[C@@H](NC(=O)C(=O)N=c1ccnc2n(C)[n-]cc1-2)c1ccc(-c2cccc(C#N)c2)cc1 ZINC000806966822 1080135142 /nfs/dbraw/zinc/13/51/42/1080135142.db2.gz RHYWBTIZGGKWIP-OAHLLOKOSA-N -1 1 424.464 2.696 20 30 HFEDMM C=CC(C)(C)CC(=O)N1CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@H]1C(=O)OC(C)(C)C ZINC001130904722 1080494882 /nfs/dbraw/zinc/49/48/82/1080494882.db2.gz DAOQMYBPFWWSTL-OCCSQVGLSA-N -1 1 406.445 2.969 20 30 HFEDMM CC[C@@H](C#N)Oc1cc(CNC(=O)c2c(C)[n-]c(=O)nc2SC)ccc1OC ZINC000747393839 1080560503 /nfs/dbraw/zinc/56/05/03/1080560503.db2.gz SVZXIDNTGWYKPM-ZDUSSCGKSA-N -1 1 402.476 2.832 20 30 HFEDMM CC(C)(C)OC(=O)N1CCC(N=Nc2nc3[nH][n-]cc-3c(=O)n2)[C@@H](C2CCCC2)C1 ZINC000792999701 1078044672 /nfs/dbraw/zinc/04/46/72/1078044672.db2.gz MZKSZUGNHATXRX-CQSZACIVSA-N -1 1 415.498 2.647 20 30 HFEDMM CCOC(=O)c1cc(COC)cc(S(=O)(=O)[N-]c2cccc(OCC#N)c2)c1 ZINC000793364150 1078148705 /nfs/dbraw/zinc/14/87/05/1078148705.db2.gz RMCFCJGJNIMJKF-UHFFFAOYSA-N -1 1 404.444 2.713 20 30 HFEDMM C#CCOc1cccc([N-]S(=O)(=O)c2cc(COC)cc(C(=O)OCC)c2)c1 ZINC000793391755 1078164490 /nfs/dbraw/zinc/16/44/90/1078164490.db2.gz BFYBLSULAUGAFH-UHFFFAOYSA-N -1 1 403.456 2.823 20 30 HFEDMM CCOC(=O)C(F)(F)[C@@H]1CCCC(=N[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])C1 ZINC000772844786 1078667766 /nfs/dbraw/zinc/66/77/66/1078667766.db2.gz MXCHYZZPEWDAGT-LLVKDONJSA-N -1 1 419.406 2.618 20 30 HFEDMM Cc1nc(-c2ccccn2)[n-]c(=O)c1CCOC(=O)[C@H](C)Oc1ccc(C#N)cc1 ZINC000806020972 1079393736 /nfs/dbraw/zinc/39/37/36/1079393736.db2.gz ZWHJSTQTXZRLJN-HNNXBMFYSA-N -1 1 404.426 2.978 20 30 HFEDMM CC1(C)NC(=O)N(c2cccc([N-]S(=O)(=O)c3ccc(C#N)c(Cl)c3)c2)C1=O ZINC000788503195 1077184125 /nfs/dbraw/zinc/18/41/25/1077184125.db2.gz BNRQJRCAUMICBQ-UHFFFAOYSA-N -1 1 418.862 2.847 20 30 HFEDMM C#CCN(C)C(=O)c1cccc(S(=O)(=O)[N-]c2ccc(Br)cc2)c1 ZINC000790964645 1077256339 /nfs/dbraw/zinc/25/63/39/1077256339.db2.gz CCGZMNVHNMBFRA-UHFFFAOYSA-N -1 1 407.289 2.955 20 30 HFEDMM N#Cc1cccc(-c2cc(C(F)(F)F)c(Nc3[nH]c(=O)nc4[n-]c(=O)[nH]c43)nn2)c1 ZINC001170218326 1077910002 /nfs/dbraw/zinc/91/00/02/1077910002.db2.gz VHCSOANCFJFNGQ-UHFFFAOYSA-N -1 1 414.307 2.807 20 30 HFEDMM C[C@@]1(C2CC2)NC(=O)N(c2cccc([N-]S(=O)(=O)c3ccccc3CC#N)c2)C1=O ZINC000790084436 1077926888 /nfs/dbraw/zinc/92/68/88/1077926888.db2.gz XENAVIKWIAMCFT-NRFANRHFSA-N -1 1 424.482 2.778 20 30 HFEDMM N#Cc1cc(NC(=O)c2c[n-]c3c(F)cc(F)cc3c2=O)ccc1N1CCC(O)CC1 ZINC000806948748 1080157732 /nfs/dbraw/zinc/15/77/32/1080157732.db2.gz OBXNOUPDBBIVAV-UHFFFAOYSA-N -1 1 424.407 2.891 20 30 HFEDMM CC(C)(C#N)OC(=O)c1ccc(NC(=O)Cc2sc(N3CCCC3)nc2[O-])cc1 ZINC000804731926 1078590711 /nfs/dbraw/zinc/59/07/11/1078590711.db2.gz YVTUVMJJZWKAJI-OAHLLOKOSA-N -1 1 414.487 2.568 20 30 HFEDMM N#Cc1ccc(S(=O)(=O)Oc2cccc([N-]S(=O)(=O)c3ccccc3)c2)o1 ZINC000805015934 1078825770 /nfs/dbraw/zinc/82/57/70/1078825770.db2.gz DZAHQSSRYQLTHF-UHFFFAOYSA-N -1 1 404.425 2.720 20 30 HFEDMM C[C@H]1CCN([C@H]2CCCN(c3ccc(C#N)cc3)C2=O)[C@@H](C)[C@H]1[N-]C(=O)C(F)(F)F ZINC000805786703 1079252628 /nfs/dbraw/zinc/25/26/28/1079252628.db2.gz ZJJNLUSOJAXFIJ-USJZOSNVSA-N -1 1 422.451 2.831 20 30 HFEDMM N#Cc1ccc(N2CC[C@H](OC(=O)c3nn(-c4ccc(F)cc4)cc3[O-])C2=O)cc1 ZINC000787959945 1077009489 /nfs/dbraw/zinc/00/94/89/1077009489.db2.gz XDSMBRAAYLQWSV-SFHVURJKSA-N -1 1 406.373 2.551 20 30 HFEDMM N#C[C@@H](C(=O)Cc1ccc(C(N)=O)cc1)c1nc(=O)c2c3c(sc2[n-]1)CCCC3 ZINC000788079510 1077054050 /nfs/dbraw/zinc/05/40/50/1077054050.db2.gz DCHVRBLWVSXURZ-AWEZNQCLSA-N -1 1 406.467 2.794 20 30 HFEDMM C#CCN(C)C(=O)c1ccc([N-]S(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000790964651 1077256364 /nfs/dbraw/zinc/25/63/64/1077256364.db2.gz CMVUXYHJOAYFHD-UHFFFAOYSA-N -1 1 407.289 2.955 20 30 HFEDMM C#C[C@H](CCC)NC(=O)c1cccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)c1 ZINC000791740461 1077545482 /nfs/dbraw/zinc/54/54/82/1077545482.db2.gz FGEVKSFIWCYUJX-OAHLLOKOSA-N -1 1 400.456 2.748 20 30 HFEDMM CSc1nc(C)c(CCC(=O)O[C@@H]2CCCN(c3cc(C#N)ccn3)C2)c(=O)[n-]1 ZINC000791975006 1077617738 /nfs/dbraw/zinc/61/77/38/1077617738.db2.gz GKRVTJHAJOJTOJ-OAHLLOKOSA-N -1 1 413.503 2.624 20 30 HFEDMM CCCCCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCOC[C@@H]1c1nn[n-]n1 ZINC001170382267 1077964044 /nfs/dbraw/zinc/96/40/44/1077964044.db2.gz GGKBGEGAQXKROJ-HZPDHXFCSA-N -1 1 424.546 2.744 20 30 HFEDMM Cn1[n-]cc2c(=NC(=O)C(=O)Nc3cccc(Oc4ccc(C#N)cc4)c3)ccnc1-2 ZINC000807007739 1080206775 /nfs/dbraw/zinc/20/67/75/1080206775.db2.gz OEBSTEWAIUSVJI-UHFFFAOYSA-N -1 1 412.409 2.583 20 30 HFEDMM C=CCNC(=O)c1ccc([N-]S(=O)(=O)c2cc(C(=O)OC)c(F)cc2C)cc1 ZINC000793367083 1078149589 /nfs/dbraw/zinc/14/95/89/1078149589.db2.gz GKBMQIXSLGSBRY-UHFFFAOYSA-N -1 1 406.435 2.637 20 30 HFEDMM O=C(C#Cc1ccc(C(F)(F)F)cc1)N1CCC[C@@H](C[N-]C(=O)C(F)(F)F)C1 ZINC000793470508 1078183519 /nfs/dbraw/zinc/18/35/19/1078183519.db2.gz XFBTYTRRRCTBHD-ZDUSSCGKSA-N -1 1 406.326 2.974 20 30 HFEDMM CC(C)(C#N)OC(=O)c1ccc(NC(=O)Cc2sc(N3CCCC3)nc2[O-])cc1 ZINC000804731925 1078590779 /nfs/dbraw/zinc/59/07/79/1078590779.db2.gz YVTUVMJJZWKAJI-HNNXBMFYSA-N -1 1 414.487 2.568 20 30 HFEDMM C[C@H]1CCN(C(=O)NCc2ccc(OCC#N)cc2)[C@@H](C)[C@H]1[N-]C(=O)C(F)(F)F ZINC000805057492 1078871024 /nfs/dbraw/zinc/87/10/24/1078871024.db2.gz DXQAUXDORRPNTK-XEZPLFJOSA-N -1 1 412.412 2.576 20 30 HFEDMM O=C([O-])CCOc1cccc(/C=C/C(=O)c2ccc(O)c(CN3CCOCC3)c2)c1 ZINC000746683781 1076817004 /nfs/dbraw/zinc/81/70/04/1076817004.db2.gz GCDWENNIDLVQFL-GQCTYLIASA-N -1 1 411.454 2.974 20 30 HFEDMM Cc1ccc(C(=O)[O-])cc1C(C)N=Nc1ccccc1S(=O)(=O)N1CCOCC1 ZINC000788434296 1077145825 /nfs/dbraw/zinc/14/58/25/1077145825.db2.gz RAPUBBUGGBSOGL-UHFFFAOYSA-N -1 1 417.487 2.550 20 30 HFEDMM COCC(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(C#N)c(Br)c2)cc1 ZINC000788481561 1077175187 /nfs/dbraw/zinc/17/51/87/1077175187.db2.gz SFVPIKLZAOWHNK-UHFFFAOYSA-N -1 1 424.276 2.706 20 30 HFEDMM O=C([O-])c1ccc(N=NCc2ccc(Br)cc2N2CCOCC2)nc1 ZINC000788721335 1077271318 /nfs/dbraw/zinc/27/13/18/1077271318.db2.gz BNQQNHULORYQIX-UHFFFAOYSA-N -1 1 405.252 2.825 20 30 HFEDMM C#C[C@H](CCC)NC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000791744415 1077534706 /nfs/dbraw/zinc/53/47/06/1077534706.db2.gz AFMOBUHQKDVDCH-CYBMUJFWSA-N -1 1 417.443 2.633 20 30 HFEDMM C#CC[C@H](Cc1ccccc1)NC(=O)Nc1ccc(OC)c([N-]S(C)(=O)=O)c1 ZINC000806311786 1079565327 /nfs/dbraw/zinc/56/53/27/1079565327.db2.gz OOOASJRDKSOHFR-MRXNPFEDSA-N -1 1 401.488 2.823 20 30 HFEDMM C#Cc1cncc(C(=O)NCc2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)c1 ZINC000807075709 1080257487 /nfs/dbraw/zinc/25/74/87/1080257487.db2.gz IMRQMTRVQRBRDR-UHFFFAOYSA-N -1 1 409.442 2.933 20 30 HFEDMM C#C[C@@H](NC(=O)Cc1c(C)nc2cc(=O)[n-]n2c1C)c1ccc(Br)cc1 ZINC001129608230 1078578128 /nfs/dbraw/zinc/57/81/28/1078578128.db2.gz APYSXQRROSNUBM-MRXNPFEDSA-N -1 1 413.275 2.847 20 30 HFEDMM CC(=NNc1ccc(S(=O)(=O)[N-]c2nncs2)cc1)c1cn2ccccc2n1 ZINC000788434312 1077145852 /nfs/dbraw/zinc/14/58/52/1077145852.db2.gz ROOOYXYZEOSGQM-UHFFFAOYSA-N -1 1 413.488 2.823 20 30 HFEDMM N#Cc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)N(C(N)=O)CC3)cc1Br ZINC000788489986 1077178462 /nfs/dbraw/zinc/17/84/62/1077178462.db2.gz UJBYPWTYUWNKEL-UHFFFAOYSA-N -1 1 421.276 2.563 20 30 HFEDMM COC(=O)NCc1ccc([N-]S(=O)(=O)c2ccc(C#N)c(Br)c2)cc1 ZINC000788491441 1077179458 /nfs/dbraw/zinc/17/94/58/1077179458.db2.gz BYXICPJWJQBRFB-UHFFFAOYSA-N -1 1 424.276 2.978 20 30 HFEDMM C#CCOc1cccc(NC(=O)NCc2cccc(-c3nc(C(=O)OCC)n[n-]3)c2)c1 ZINC000788598575 1077218975 /nfs/dbraw/zinc/21/89/75/1077218975.db2.gz CFPNKFRZFZETKK-UHFFFAOYSA-N -1 1 419.441 2.982 20 30 HFEDMM C=C(CO)C(=O)Nc1cccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)c1 ZINC000791292779 1077358180 /nfs/dbraw/zinc/35/81/80/1077358180.db2.gz RSPBIHQAMREMGS-UHFFFAOYSA-N -1 1 400.378 2.993 20 30 HFEDMM N#Cc1ccc(Cn2cnc([N-]C(=O)c3nc(Br)ccc3F)n2)cc1 ZINC000791629177 1077519565 /nfs/dbraw/zinc/51/95/65/1077519565.db2.gz UVCRHRJRWAXGHM-UHFFFAOYSA-N -1 1 401.199 2.747 20 30 HFEDMM N#CC(=C([O-])c1cc([N+](=O)[O-])ccc1N1CCOCC1)c1cnc2ccccc2n1 ZINC000792113383 1077702184 /nfs/dbraw/zinc/70/21/84/1077702184.db2.gz GRZDWFZLWDOQAP-INIZCTEOSA-N -1 1 403.398 2.865 20 30 HFEDMM C[C@@]1(C2CC2)NC(=O)N(c2cccc([N-]S(=O)(=O)c3cccc(CC#N)c3)c2)C1=O ZINC000790084409 1077926835 /nfs/dbraw/zinc/92/68/35/1077926835.db2.gz WLACCJUHHXBBRM-NRFANRHFSA-N -1 1 424.482 2.778 20 30 HFEDMM O=[N+]([O-])c1ccc(CS(=O)(=O)[N-]N=C(C[C@@H]2CCOC2)c2ccc(F)cc2)cc1 ZINC000792995171 1078043840 /nfs/dbraw/zinc/04/38/40/1078043840.db2.gz IXWAPPVKEQCANM-HNNXBMFYSA-N -1 1 421.450 2.984 20 30 HFEDMM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]N=C(C[C@@H]1CCOC1)c1ccc(F)cc1 ZINC000793026864 1078059111 /nfs/dbraw/zinc/05/91/11/1078059111.db2.gz NQOJCHQAMMNQCX-ZDUSSCGKSA-N -1 1 407.423 2.843 20 30 HFEDMM CN(C)S(=O)(=O)c1ccccc1NN=Cc1cc(O)cc(Br)c1[O-] ZINC000793182998 1078096043 /nfs/dbraw/zinc/09/60/43/1078096043.db2.gz QRZSCQKPXIZADP-UHFFFAOYSA-N -1 1 414.281 2.557 20 30 HFEDMM CC(C)(C)OC(=O)N[C@@H](CCCCC#N)C(=O)Nc1nc2c(c(=O)[n-]1)CCCC2 ZINC001129759497 1078703519 /nfs/dbraw/zinc/70/35/19/1078703519.db2.gz OZZDDFIOBBWEKP-HNNXBMFYSA-N -1 1 403.483 2.977 20 30 HFEDMM CC(C)(C)OC(=O)N(CCC[N-]S(=O)(=O)c1ccc(C#N)o1)Cc1cccnc1 ZINC000804958118 1078798726 /nfs/dbraw/zinc/79/87/26/1078798726.db2.gz JXOWKYFTUIGWGW-UHFFFAOYSA-N -1 1 420.491 2.652 20 30 HFEDMM C[C@H](OC(=O)c1nn(-c2ccc(F)cc2)cc1[O-])C(=O)NC1(C#N)CCCCC1 ZINC000787954460 1077007196 /nfs/dbraw/zinc/00/71/96/1077007196.db2.gz GHLBSOFRAOLOGD-ZDUSSCGKSA-N -1 1 400.410 2.605 20 30 HFEDMM N#C[C@H](C(=O)Cc1ccc(C(N)=O)cc1)c1nc(=O)c2c3c(sc2[n-]1)CCCC3 ZINC000788079518 1077053982 /nfs/dbraw/zinc/05/39/82/1077053982.db2.gz DCHVRBLWVSXURZ-CQSZACIVSA-N -1 1 406.467 2.794 20 30 HFEDMM C#CCn1cc(CNC(=O)c2cccc(S(=O)(=O)[N-]c3ccc(C)cc3)c2)cn1 ZINC000788211948 1077080041 /nfs/dbraw/zinc/08/00/41/1077080041.db2.gz JPJBYUGOSZDEEU-UHFFFAOYSA-N -1 1 408.483 2.556 20 30 HFEDMM C#CCn1cc(CNC(=O)c2ccc([N-]S(=O)(=O)c3cc(C)ccc3C)cc2)cn1 ZINC000788219029 1077081902 /nfs/dbraw/zinc/08/19/02/1077081902.db2.gz KMRVUPNECMRBRO-UHFFFAOYSA-N -1 1 422.510 2.864 20 30 HFEDMM COc1ccc2nc(C=N[N-]S(=O)(=O)Cc3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000788712274 1077267982 /nfs/dbraw/zinc/26/79/82/1077267982.db2.gz DPYFYRHZPYXCJP-UHFFFAOYSA-N -1 1 406.445 2.667 20 30 HFEDMM C=CC[C@@]1(C(=O)OCC(=O)[N-]C(=O)c2ccccc2)CCCN1C(=O)OC(C)(C)C ZINC000791721734 1077540301 /nfs/dbraw/zinc/54/03/01/1077540301.db2.gz ZPXXSCRSSBEZRQ-QFIPXVFZSA-N -1 1 416.474 2.832 20 30 HFEDMM Cc1cc(C#N)ccc1S(=O)(=O)[N-]c1cccc(N2C(=O)N[C@@](C)(C3CC3)C2=O)c1 ZINC000790083652 1077926389 /nfs/dbraw/zinc/92/63/89/1077926389.db2.gz RENJWJJKVBMIPA-NRFANRHFSA-N -1 1 424.482 2.892 20 30 HFEDMM C[C@]1(C2CC2)NC(=O)N(c2cccc([N-]S(=O)(=O)c3ccc(C#N)cc3)c2)C1=O ZINC000790084009 1077927377 /nfs/dbraw/zinc/92/73/77/1077927377.db2.gz SMCOBEJZHNNOPU-HXUWFJFHSA-N -1 1 410.455 2.584 20 30 HFEDMM COC(=O)[C@@](C)([N-]C(=O)C(F)(F)c1ccccc1C#N)c1cccc([N+](=O)[O-])c1 ZINC001170357550 1077949309 /nfs/dbraw/zinc/94/93/09/1077949309.db2.gz RDQORYDYDCXWTR-SFHVURJKSA-N -1 1 403.341 2.763 20 30 HFEDMM 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CCCC[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)Nc1nc(Cl)ccc1[O-] ZINC000790062045 1077935880 /nfs/dbraw/zinc/93/58/80/1077935880.db2.gz FRNVLVZGNUXKQR-LBPRGKRZSA-N -1 1 422.894 2.677 20 30 HFEDMM C=CC(C)(C)CC(=O)N1CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@@H]1C(=O)OC(C)(C)C ZINC001130904857 1080495566 /nfs/dbraw/zinc/49/55/66/1080495566.db2.gz DAOQMYBPFWWSTL-TZMCWYRMSA-N -1 1 406.445 2.969 20 30 HFEDMM N#Cc1ccc(S(=O)(=O)[N-]c2ccc(CN3C(=O)CSC3=O)cc2)cc1F ZINC000793383575 1078161624 /nfs/dbraw/zinc/16/16/24/1078161624.db2.gz DCYDBGQJLDUAPS-UHFFFAOYSA-N -1 1 405.432 2.694 20 30 HFEDMM C[C@@H](OCC(=O)[C@@H](C#N)c1nc(=O)c2c3c(sc2[n-]1)CCCC3)c1nccn1C ZINC000805844131 1079321407 /nfs/dbraw/zinc/32/14/07/1079321407.db2.gz FNQJMKXRYYJRRW-DGCLKSJQSA-N -1 1 411.487 2.963 20 30 HFEDMM CC(C)(C)OC(=O)NCCNC(=O)c1ccccc1NC(=O)c1cc([O-])cc(C#N)c1 ZINC000787641865 1076893900 /nfs/dbraw/zinc/89/39/00/1076893900.db2.gz IFRKZKCWKFZYFX-UHFFFAOYSA-N -1 1 424.457 2.771 20 30 HFEDMM C#CCn1cc(CNC(=O)c2ccc(S(=O)(=O)[N-]c3ccc(C)c(C)c3)cc2)cn1 ZINC000788219115 1077082181 /nfs/dbraw/zinc/08/21/81/1077082181.db2.gz MDXKZJXKQGSZRA-UHFFFAOYSA-N -1 1 422.510 2.864 20 30 HFEDMM CON(C)C(=O)c1ccc([N-]S(=O)(=O)c2ccc(C#N)c(Br)c2)cc1 ZINC000788490930 1077178788 /nfs/dbraw/zinc/17/87/88/1077178788.db2.gz GAXRPMYCXMGOTC-UHFFFAOYSA-N -1 1 424.276 2.755 20 30 HFEDMM C#CCn1ccc(CN(CC)C(=O)c2cccc([N-]S(=O)(=O)c3ccccc3)c2)n1 ZINC000788822982 1077309883 /nfs/dbraw/zinc/30/98/83/1077309883.db2.gz KHUTVRGOTBXDGR-UHFFFAOYSA-N -1 1 422.510 2.979 20 30 HFEDMM CC(C)(C)n1cc(C#N)cc1NC(=O)C(=O)NCc1cccc(Br)c1[O-] ZINC000789782120 1077791698 /nfs/dbraw/zinc/79/16/98/1077791698.db2.gz CLEIJEUACRDNSF-UHFFFAOYSA-N -1 1 419.279 2.838 20 30 HFEDMM Cc1cc(C#N)ccc1S(=O)(=O)[N-]c1cccc(N2C(=O)N[C@](C)(C3CC3)C2=O)c1 ZINC000790083654 1077926454 /nfs/dbraw/zinc/92/64/54/1077926454.db2.gz RENJWJJKVBMIPA-OAQYLSRUSA-N -1 1 424.482 2.892 20 30 HFEDMM CCOC(=O)C(C)N=Nc1cc(NCC(=O)c2ccc([O-])c(O)c2)ccc1[N+](=O)[O-] ZINC001170320460 1077942315 /nfs/dbraw/zinc/94/23/15/1077942315.db2.gz BIEVAUPUOXCCSH-NHDPSOOVSA-N -1 1 416.390 2.652 20 30 HFEDMM C#CCn1ccc(CN(CC)C(=O)c2cc(NC(=O)OCC(F)(F)F)ccc2[O-])n1 ZINC000790118366 1077944078 /nfs/dbraw/zinc/94/40/78/1077944078.db2.gz XBXRCGJEJZZJLJ-UHFFFAOYSA-N -1 1 424.379 2.995 20 30 HFEDMM C#CC[C@@H](Cc1ccccc1)NC(=O)Nc1ccc(OC)c([N-]S(C)(=O)=O)c1 ZINC000806311785 1079565233 /nfs/dbraw/zinc/56/52/33/1079565233.db2.gz OOOASJRDKSOHFR-INIZCTEOSA-N -1 1 401.488 2.823 20 30 HFEDMM COc1ccc(NC(=O)C(C#N)=C([O-])c2cnc(OCC3CC3)cn2)cc1Cl ZINC000793122867 1078070775 /nfs/dbraw/zinc/07/07/75/1078070775.db2.gz CZAMQYQOCKULSE-CYBMUJFWSA-N -1 1 400.822 2.889 20 30 HFEDMM COCCOc1ccc(C#N)cc1NS(=O)(=O)c1cc(C(=O)[O-])c(F)cc1C ZINC000793407335 1078157946 /nfs/dbraw/zinc/15/79/46/1078157946.db2.gz FTGXGYGXBYEFIP-UHFFFAOYSA-N -1 1 408.407 2.530 20 30 HFEDMM C#C[C@H](NC(=O)Cc1c(C)nc2cc(=O)[n-]n2c1C)c1ccc(Br)cc1 ZINC001129608229 1078578151 /nfs/dbraw/zinc/57/81/51/1078578151.db2.gz APYSXQRROSNUBM-INIZCTEOSA-N -1 1 413.275 2.847 20 30 HFEDMM N#Cc1ccc(S(=O)(=O)[N-]C[C@H](C(=O)OCc2ccccc2)c2ccccc2)o1 ZINC000805075097 1078907274 /nfs/dbraw/zinc/90/72/74/1078907274.db2.gz QSVJSYAMMDEDQY-IBGZPJMESA-N -1 1 410.451 2.957 20 30 HFEDMM C#CCn1cc(CNC(=O)c2ccc([N-]S(=O)(=O)c3ccc(C)c(C)c3)cc2)cn1 ZINC000788212747 1077080587 /nfs/dbraw/zinc/08/05/87/1077080587.db2.gz TWPNGMCDQAZQBP-UHFFFAOYSA-N -1 1 422.510 2.864 20 30 HFEDMM O=S1(=O)[N-]/C(=N/CCCCCc2nc(-c3cscn3)no2)c2ccccc21 ZINC000788475807 1077172222 /nfs/dbraw/zinc/17/22/22/1077172222.db2.gz LIKNNKWRZNNWRU-UHFFFAOYSA-N -1 1 403.489 2.645 20 30 HFEDMM C#CCOc1ccccc1NC(=O)NCc1cccc(-c2nc(C(=O)OCC)n[n-]2)c1 ZINC000788674644 1077245906 /nfs/dbraw/zinc/24/59/06/1077245906.db2.gz FKWTWYLJWMYCGU-UHFFFAOYSA-N -1 1 419.441 2.982 20 30 HFEDMM C[C@H](C#N)S(=O)(=O)c1ccc([N-]S(=O)(=O)C2=Cc3ccccc3OCC2)cc1 ZINC000792661390 1077961954 /nfs/dbraw/zinc/96/19/54/1077961954.db2.gz JYBOATWUFWJCMJ-CQSZACIVSA-N -1 1 418.496 2.938 20 30 HFEDMM Cc1cccnc1N=NCc1ccc(OCCn2cc(C(=O)[O-])nn2)c(Cl)c1 ZINC000790186508 1077966612 /nfs/dbraw/zinc/96/66/12/1077966612.db2.gz PXDLRMZGGSGMNC-UHFFFAOYSA-N -1 1 400.826 2.858 20 30 HFEDMM C[C@H](NC(=O)C(=O)N=c1ccnc2n(C)[n-]cc1-2)c1ccc(-c2cccc(C#N)c2)cc1 ZINC000806966821 1080134403 /nfs/dbraw/zinc/13/44/03/1080134403.db2.gz RHYWBTIZGGKWIP-HNNXBMFYSA-N -1 1 424.464 2.696 20 30 HFEDMM COc1ccccc1[C@H]1[C@@H]([N-]C(=O)C(F)(F)F)CCCN1C(=O)NCC1(C#N)CC1 ZINC000807197982 1080346761 /nfs/dbraw/zinc/34/67/61/1080346761.db2.gz OOWNIRSFWNWLNI-HOCLYGCPSA-N -1 1 424.423 2.893 20 30 HFEDMM O=C(C#Cc1ccc(C(F)(F)F)cc1)N1CCC[C@H](C[N-]C(=O)C(F)(F)F)C1 ZINC000793470503 1078183554 /nfs/dbraw/zinc/18/35/54/1078183554.db2.gz XFBTYTRRRCTBHD-CYBMUJFWSA-N -1 1 406.326 2.974 20 30 HFEDMM C=C(C)CS(=O)(=O)N1CCC[C@H]([N-]C(=O)C(F)(F)F)[C@@H]1c1ccccc1OC ZINC000805143016 1078940646 /nfs/dbraw/zinc/94/06/46/1078940646.db2.gz CQRXNXOIYHCETR-HOCLYGCPSA-N -1 1 420.453 2.785 20 30 HFEDMM C[C@H](OCC(=O)[C@H](C#N)c1nc(=O)c2c3c(sc2[n-]1)CCCC3)c1nccn1C ZINC000805844130 1079321470 /nfs/dbraw/zinc/32/14/70/1079321470.db2.gz FNQJMKXRYYJRRW-AAEUAGOBSA-N -1 1 411.487 2.963 20 30 HFEDMM N#CCS(=O)(=O)c1ccc([N-]S(=O)(=O)C2=Cc3ccccc3OCC2)cc1 ZINC000788085055 1077054816 /nfs/dbraw/zinc/05/48/16/1077054816.db2.gz DTIRRUZAGZHWQK-UHFFFAOYSA-N -1 1 404.469 2.549 20 30 HFEDMM N#Cc1ccc(S(=O)(=O)[N-]c2cccc(N(CC(N)=O)Cc3ccccc3)c2)cc1 ZINC000788090437 1077056052 /nfs/dbraw/zinc/05/60/52/1077056052.db2.gz LPSJQSTVMNTGBS-UHFFFAOYSA-N -1 1 420.494 2.851 20 30 HFEDMM N#Cc1cccc(S(=O)(=O)[N-]c2cccc(N(CC(N)=O)Cc3ccccc3)c2)c1 ZINC000788091755 1077056133 /nfs/dbraw/zinc/05/61/33/1077056133.db2.gz XFELDXVSLSDLBA-UHFFFAOYSA-N -1 1 420.494 2.851 20 30 HFEDMM C#C[C@H](CCC)NC(=O)c1cccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)c1 ZINC000791202625 1077319989 /nfs/dbraw/zinc/31/99/89/1077319989.db2.gz SIKYUMWDLQTSFY-MRXNPFEDSA-N -1 1 414.483 2.790 20 30 HFEDMM Cc1c(Br)c(C)n([N-]C(=O)c2cc(-c3ccccc3)[nH]n2)c(=O)c1C#N ZINC000791171327 1077326962 /nfs/dbraw/zinc/32/69/62/1077326962.db2.gz QCAHGRULCULHRT-UHFFFAOYSA-N -1 1 412.247 2.873 20 30 HFEDMM C#C[C@@H](CCC)NC(=O)c1ccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 ZINC000791742664 1077534792 /nfs/dbraw/zinc/53/47/92/1077534792.db2.gz IURUDYIBCHADCB-AWEZNQCLSA-N -1 1 412.471 2.601 20 30 HFEDMM C#C[C@@H](CCC)NC(=O)c1cccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)c1 ZINC000791740459 1077545470 /nfs/dbraw/zinc/54/54/70/1077545470.db2.gz FGEVKSFIWCYUJX-HNNXBMFYSA-N -1 1 400.456 2.748 20 30 HFEDMM O=C([N-]C[C@H](O)C(F)(F)F)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000789633117 1077712068 /nfs/dbraw/zinc/71/20/68/1077712068.db2.gz GPVHTTBWZWCIIM-QMMMGPOBSA-N -1 1 412.208 2.702 20 30 HFEDMM Cc1cc(S(=O)(=O)[N-]c2cccc(N3C(=O)N[C@@](C)(C4CC4)C3=O)c2)ccc1C#N ZINC000790082052 1077926212 /nfs/dbraw/zinc/92/62/12/1077926212.db2.gz DHKWXXXDLMHPCT-NRFANRHFSA-N -1 1 424.482 2.892 20 30 HFEDMM CC(C[C@@H]1CCCCCN1C(=O)OC(C)(C)C)N=Nc1nc2[nH][n-]cc-2c(=O)n1 ZINC000772841050 1078349065 /nfs/dbraw/zinc/34/90/65/1078349065.db2.gz FEVVKIQLYFUDAW-ZDUSSCGKSA-N -1 1 403.487 2.790 20 30 HFEDMM C=CCCCS(=O)(=O)[N-]c1ccc(S(=O)(=O)/N=C2\CCCCCN2C)cc1 ZINC000794028275 1078369119 /nfs/dbraw/zinc/36/91/19/1078369119.db2.gz GNCAATACNHDBMB-CZIZESTLSA-N -1 1 413.565 2.988 20 30 HFEDMM C#C[C@H](NC(=O)Cc1c(C)nc(-c2ncccn2)[n-]c1=O)c1ccc(Cl)cc1F ZINC000804420728 1078470053 /nfs/dbraw/zinc/47/00/53/1078470053.db2.gz NBCVVQNFMULELU-INIZCTEOSA-N -1 1 411.824 2.773 20 30 HFEDMM Cc1nc(C(C)C)[n-]c(=O)c1C(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1 ZINC000747204254 1078497145 /nfs/dbraw/zinc/49/71/45/1078497145.db2.gz WBKAUAKCGBWAMX-UHFFFAOYSA-N -1 1 422.445 2.696 20 30 HFEDMM C#CCn1cc(CNC(=O)c2ccc(S(=O)(=O)[N-]c3ccccc3C)cc2)cn1 ZINC000788213644 1077080723 /nfs/dbraw/zinc/08/07/23/1077080723.db2.gz DHHVVNDHABIUKL-UHFFFAOYSA-N -1 1 408.483 2.556 20 30 HFEDMM Cc1occc1-c1nnc(SCC(=O)[O-])n1N=CC1CCC2(CC1)OCCO2 ZINC000788702380 1077263899 /nfs/dbraw/zinc/26/38/99/1077263899.db2.gz RXFBJRWVNJUZFS-UHFFFAOYSA-N -1 1 406.464 2.790 20 30 HFEDMM CCOC(=O)[C@@H](Cc1cc(Cl)cc(Cl)c1)[N-]S(=O)(=O)CC(C)(C)C#N ZINC000790039651 1077907688 /nfs/dbraw/zinc/90/76/88/1077907688.db2.gz MHZMDMJOSWBUTE-CQSZACIVSA-N -1 1 407.319 2.937 20 30 HFEDMM CC[C@H](C#N)Oc1cc(CNC(=O)c2c(C)[n-]c(=O)nc2SC)ccc1OC ZINC000747393838 1080560658 /nfs/dbraw/zinc/56/06/58/1080560658.db2.gz SVZXIDNTGWYKPM-CYBMUJFWSA-N -1 1 402.476 2.832 20 30 HFEDMM N#Cc1ccc(CS(=O)(=O)[N-]C[C@](O)(c2ccccc2)C(F)(F)F)c(F)c1 ZINC000790850366 1078148313 /nfs/dbraw/zinc/14/83/13/1078148313.db2.gz ZELDEGVVHOOFPS-INIZCTEOSA-N -1 1 402.369 2.567 20 30 HFEDMM C#CCOc1ccccc1CNC(=O)N1CC[C@H](C)[C@H]([N-]C(=O)C(F)(F)F)[C@@H]1C ZINC000805118806 1078902777 /nfs/dbraw/zinc/90/27/77/1078902777.db2.gz DUZHCDUMVMPIKF-ZQIUZPCESA-N -1 1 411.424 2.686 20 30 HFEDMM C[C@H]1CCN(CCOCC(F)(F)C(F)(F)F)[C@@H](C)[C@H]1[N-]C(=O)C(F)(F)F ZINC000805785777 1079252210 /nfs/dbraw/zinc/25/22/10/1079252210.db2.gz OUSHRSQFMPILBU-GUBZILKMSA-N -1 1 400.310 2.978 20 30 HFEDMM C[C@H]1CCN([C@@H]2CCCN(c3ccc(C#N)cc3)C2=O)[C@@H](C)[C@H]1[N-]C(=O)C(F)(F)F ZINC000805786706 1079252596 /nfs/dbraw/zinc/25/25/96/1079252596.db2.gz ZJJNLUSOJAXFIJ-ZZCKCESHSA-N -1 1 422.451 2.831 20 30 HFEDMM C#CCn1ccc(CN(CC)C(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2)n1 ZINC000788823148 1077309753 /nfs/dbraw/zinc/30/97/53/1077309753.db2.gz NTFLYVLJFFLYRL-UHFFFAOYSA-N -1 1 422.510 2.979 20 30 HFEDMM C#CCOc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2C)cc1 ZINC000790390446 1078013120 /nfs/dbraw/zinc/01/31/20/1078013120.db2.gz QXILLGNQKRCEON-UHFFFAOYSA-N -1 1 405.388 2.933 20 30 HFEDMM