smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@@H](C#N)S(=O)(=O)[N-]c1ccc(C)c(C#CCCO)c1 ZINC000088485421 185253010 /nfs/dbraw/zinc/25/30/10/185253010.db2.gz OPSWZUYEYGQEHO-HNNXBMFYSA-N -1 3 306.387 1.773 10 30 DDEEHM COc1ccc(C#CCN)c(CSc2nccc(=O)[n-]2)c1 ZINC000087795993 185232289 /nfs/dbraw/zinc/23/22/89/185232289.db2.gz QCPIIBKYNGLYII-UHFFFAOYSA-N -1 3 301.371 1.381 10 30 DDEEHM O=C1[C@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1ccccc1[O-])C31CC1 ZINC000004474984 181112242 /nfs/dbraw/zinc/11/22/42/181112242.db2.gz AARNCCBGUCFTLL-VHRAMJRJSA-N -1 3 308.337 1.923 10 30 DDEEHM Cc1ccc(C#N)c(N2CC[C@H](c3cc(=O)[n-]c(N(C)C)n3)C2)n1 ZINC000864313896 706128668 /nfs/dbraw/zinc/12/86/68/706128668.db2.gz ZMOWLRDHQPWUAE-ZDUSSCGKSA-N -1 3 324.388 1.817 10 30 DDEEHM Cc1ccnc(N2CC[C@@H](c3cc(=O)[n-]c(N(C)C)n3)C2)c1C#N ZINC000864313873 706129054 /nfs/dbraw/zinc/12/90/54/706129054.db2.gz YYGJQWKLXIELDJ-GFCCVEGCSA-N -1 3 324.388 1.817 10 30 DDEEHM CN(C)c1ccc(C(=O)N(C)CCCCCC(=O)N[O-])cc1 ZINC000013472305 406863584 /nfs/dbraw/zinc/86/35/84/406863584.db2.gz HWLCOKBJAWSKMD-UHFFFAOYSA-N -1 3 307.394 1.890 10 30 DDEEHM CC[C@H](C#N)[N-]S(=O)(=O)c1cc(C(=O)OC)ccc1Cl ZINC000160820748 408526266 /nfs/dbraw/zinc/52/62/66/408526266.db2.gz WNQLNZUKBOAGIT-SECBINFHSA-N -1 3 316.766 1.707 10 30 DDEEHM O=S(=O)(C[C@H]1CCCO1)[N-]c1ccc(C#CCO)c(F)c1 ZINC000088083130 185238935 /nfs/dbraw/zinc/23/89/35/185238935.db2.gz FYKDQTKCQLYLQY-CYBMUJFWSA-N -1 3 313.350 1.090 10 30 DDEEHM NCC#Cc1cc([N-]S(=O)(=O)c2cccnc2)ccc1Cl ZINC000094671777 193391766 /nfs/dbraw/zinc/39/17/66/193391766.db2.gz KVVHSZUSLNHBIP-UHFFFAOYSA-N -1 3 321.789 1.846 10 30 DDEEHM CC(C)C[C@@](C)(O)C[N-]S(=O)(=O)c1cccc(F)c1C#N ZINC000090270879 185288686 /nfs/dbraw/zinc/28/86/86/185288686.db2.gz DKMKDHAMOPQUKK-CQSZACIVSA-N -1 3 314.382 1.773 10 30 DDEEHM COc1ccc([O-])c(C(=O)Nc2ncc(C#CCO)s2)c1 ZINC000043327912 183355283 /nfs/dbraw/zinc/35/52/83/183355283.db2.gz APLXDICXOATUAV-UHFFFAOYSA-N -1 3 304.327 1.453 10 30 DDEEHM COCCS(=O)(=O)[N-]c1cc(C#CCCO)ccc1Cl ZINC000061691853 184183134 /nfs/dbraw/zinc/18/31/34/184183134.db2.gz FHABTWVVEXLHPC-UHFFFAOYSA-N -1 3 317.794 1.462 10 30 DDEEHM NC(=O)CSc1nc(N=NC=CCc2ccccc2)n[n-]1 ZINC000254758610 407467012 /nfs/dbraw/zinc/46/70/12/407467012.db2.gz JXYKTINGVLWOCR-IGWWKGIRSA-N -1 3 302.363 1.493 10 30 DDEEHM CCc1nc(C2([N-]S(=O)(=O)CC3(C#N)CC3)CCCC2)no1 ZINC000165844370 408813920 /nfs/dbraw/zinc/81/39/20/408813920.db2.gz OQOAOWZCNLJDFU-UHFFFAOYSA-N -1 3 324.406 1.624 10 30 DDEEHM N#Cc1ccc(Cl)c(S(=O)(=O)[N-]CC2CC(O)C2)c1 ZINC000130636923 281388895 /nfs/dbraw/zinc/38/88/95/281388895.db2.gz WFDBYDGFMUKTMC-UHFFFAOYSA-N -1 3 300.767 1.261 10 30 DDEEHM Cc1ncccc1[N-]S(=O)(=O)c1ccccc1C#CCN ZINC000091497962 193065335 /nfs/dbraw/zinc/06/53/35/193065335.db2.gz OEAYXWMLURDRIF-UHFFFAOYSA-N -1 3 301.371 1.501 10 30 DDEEHM O=C(NCc1nnc(C(F)(F)F)[n-]1)N1C[C@@H]2CCC[C@H]2C1 ZINC000330098488 223074382 /nfs/dbraw/zinc/07/43/82/223074382.db2.gz BYMOWRRLDUYVKB-YUMQZZPRSA-N -1 3 303.288 1.969 10 30 DDEEHM O=C(NCc1n[n-]c(C(F)(F)F)n1)N1C[C@@H]2CCC[C@H]2C1 ZINC000330098488 223074384 /nfs/dbraw/zinc/07/43/84/223074384.db2.gz BYMOWRRLDUYVKB-YUMQZZPRSA-N -1 3 303.288 1.969 10 30 DDEEHM O=C(NCc1nc(C(F)(F)F)n[n-]1)N1C[C@@H]2CCC[C@H]2C1 ZINC000330098488 223074385 /nfs/dbraw/zinc/07/43/85/223074385.db2.gz BYMOWRRLDUYVKB-YUMQZZPRSA-N -1 3 303.288 1.969 10 30 DDEEHM Cc1ccc([N-]S(=O)(=O)CCOC(C)C)c(C#CCO)c1 ZINC000093667206 193287442 /nfs/dbraw/zinc/28/74/42/193287442.db2.gz SVTZVEWUUKQJKD-UHFFFAOYSA-N -1 3 311.403 1.506 10 30 DDEEHM N#Cc1ccc(Cl)cc1S(=O)(=O)[N-]CCc1c[nH]cn1 ZINC000087545588 185228106 /nfs/dbraw/zinc/22/81/06/185228106.db2.gz QTVLWZVJCHAQET-UHFFFAOYSA-N -1 3 310.766 1.456 10 30 DDEEHM O=S(=O)([N-]CCC1CC1)c1c(F)cc(F)cc1C#CCO ZINC000088463305 185251767 /nfs/dbraw/zinc/25/17/67/185251767.db2.gz ISYSOVGUBQHTRK-UHFFFAOYSA-N -1 3 315.341 1.387 10 30 DDEEHM CC[C@@H](C#N)S(=O)(=O)[N-]c1ccc(C#CCCO)c(C)c1 ZINC000088477896 185252592 /nfs/dbraw/zinc/25/25/92/185252592.db2.gz AFDBVKPWSOZRGA-HNNXBMFYSA-N -1 3 306.387 1.773 10 30 DDEEHM CC(C)(C)C[N-]S(=O)(=O)c1c(F)cc(F)cc1C#CCN ZINC000040495174 183081187 /nfs/dbraw/zinc/08/11/87/183081187.db2.gz BEBYOWJPVAXOTI-UHFFFAOYSA-N -1 3 316.373 1.599 10 30 DDEEHM O=C(N[O-])c1sc2c(cc(C(F)(F)F)cc2[N+](=O)[O-])[n+]1[O-] ZINC000584658973 337378168 /nfs/dbraw/zinc/37/81/68/337378168.db2.gz TWASXLAFUTWTHS-UHFFFAOYSA-N -1 3 323.208 1.581 10 30 DDEEHM CN(C)c1nc([C@@H]2CCN(Cc3ccncc3C#N)C2)cc(=O)[n-]1 ZINC000826798986 705874284 /nfs/dbraw/zinc/87/42/84/705874284.db2.gz OIOLBJMDUUNMFG-CYBMUJFWSA-N -1 3 324.388 1.504 10 30 DDEEHM NC1=C(c2ccccc2)C(=O)CN1NC(=O)c1ccccc1[O-] ZINC000027232493 182466370 /nfs/dbraw/zinc/46/63/70/182466370.db2.gz GVUUHXPFVHPNHR-UHFFFAOYSA-N -1 3 309.325 1.249 10 30 DDEEHM C[C@@H]([N-]S(=O)(=O)C(F)F)c1ccc(C#CCCO)cc1 ZINC000049590804 183744782 /nfs/dbraw/zinc/74/47/82/183744782.db2.gz CMMNXJZWZPARMH-SNVBAGLBSA-N -1 3 303.330 1.624 10 30 DDEEHM Cc1cnccc1[N-]S(=O)(=O)c1ccc(C#CCO)cc1 ZINC000111044200 194386912 /nfs/dbraw/zinc/38/69/12/194386912.db2.gz YULJONBJPSYANY-UHFFFAOYSA-N -1 3 302.355 1.535 10 30 DDEEHM Cc1noc([N-]S(=O)(=O)c2cccc(C#CCN)c2)c1C ZINC000088246021 185243492 /nfs/dbraw/zinc/24/34/92/185243492.db2.gz NGQVIBGBPJKMJH-UHFFFAOYSA-N -1 3 305.359 1.402 10 30 DDEEHM CCOCCS(=O)(=O)[N-]c1sc2c(c1C#N)CCNC2 ZINC000063154286 184274299 /nfs/dbraw/zinc/27/42/99/184274299.db2.gz JWYDYUAZUGGKMW-UHFFFAOYSA-N -1 3 315.420 1.044 10 30 DDEEHM O=C(Cc1cc(N2CCCC2)nc(-c2cccc(F)c2)n1)N[O-] ZINC000033754697 406963367 /nfs/dbraw/zinc/96/33/67/406963367.db2.gz ZFJKUCFVGJBVDS-UHFFFAOYSA-N -1 3 316.336 1.931 10 30 DDEEHM N#Cc1cccc(C[N-]S(=O)(=O)c2c[nH]c(=O)c(Cl)c2)c1 ZINC000081676099 192312102 /nfs/dbraw/zinc/31/21/02/192312102.db2.gz KIZYINOUIFRJMP-UHFFFAOYSA-N -1 3 323.761 1.378 10 30 DDEEHM Cc1ccc([N-]S(=O)(=O)C[C@H]2CCCO2)c(C#CCN)c1 ZINC000063156748 184275037 /nfs/dbraw/zinc/27/50/37/184275037.db2.gz RLICDGCCCLSPMV-CQSZACIVSA-N -1 3 308.403 1.226 10 30 DDEEHM O=C1[N-]C(=O)N(/N=C/c2ccc([N+](=O)[O-])o2)[C@H]1c1ccccc1 ZINC000584624092 337375265 /nfs/dbraw/zinc/37/52/65/337375265.db2.gz SADKQLPZOMZQJZ-AAWHYMEISA-N -1 3 314.257 1.815 10 30 DDEEHM CN(C)c1nc([C@@H]2CCN(c3ccncc3C#N)C2)cc(=O)[n-]1 ZINC000864311677 706127750 /nfs/dbraw/zinc/12/77/50/706127750.db2.gz AYYQYQCHWROVNE-LLVKDONJSA-N -1 3 310.361 1.509 10 30 DDEEHM CC[C@@H](C#N)S(=O)(=O)[N-]c1sc2c(c1C#N)CCNC2 ZINC000088475545 185252633 /nfs/dbraw/zinc/25/26/33/185252633.db2.gz GBVOCVAGEGUPQI-QMMMGPOBSA-N -1 3 310.404 1.309 10 30 DDEEHM COc1ccc(OC)c(S(=O)(=O)[N-]/N=C/c2ccco2)c1 ZINC000020247685 182200078 /nfs/dbraw/zinc/20/00/78/182200078.db2.gz KBQQSUYDZFHLGV-NTEUORMPSA-N -1 3 310.331 1.609 10 30 DDEEHM C=CCN(Cc1cccs1)C(=O)CN(C)C[C@@H](C)C(=O)[O-] ZINC000042706935 183299641 /nfs/dbraw/zinc/29/96/41/183299641.db2.gz CJIKIFCPXXGEDV-GFCCVEGCSA-N -1 3 310.419 1.915 10 30 DDEEHM Cc1ncccc1[N-]S(=O)(=O)c1cccc(C#CCN)c1 ZINC000091497961 193065084 /nfs/dbraw/zinc/06/50/84/193065084.db2.gz RYDCOBCYGKWGID-UHFFFAOYSA-N -1 3 301.371 1.501 10 30 DDEEHM C[C@H](C#N)S(=O)(=O)[N-]c1ccc(Br)cc1N ZINC000083913699 192390724 /nfs/dbraw/zinc/39/07/24/192390724.db2.gz YGAXLKSHGACLGE-ZCFIWIBFSA-N -1 3 304.169 1.685 10 30 DDEEHM N#C[C@@H]1CCC[C@@H]1[N-]S(=O)(=O)c1ccc(F)cc1[N+](=O)[O-] ZINC000061889618 184192395 /nfs/dbraw/zinc/19/23/95/184192395.db2.gz DXBAITFMFYUXFY-WPRPVWTQSA-N -1 3 313.310 1.704 10 30 DDEEHM COC(=O)[C@](O)(C=C([O-])c1cccc(C#N)c1)C(F)(F)F ZINC000536958694 354692886 /nfs/dbraw/zinc/69/28/86/354692886.db2.gz HMTGHNHRFNBRFD-GFCCVEGCSA-N -1 3 301.220 1.597 10 30 DDEEHM COC(=O)c1c([O-])ccc(I)c1C#N ZINC000306606150 409776189 /nfs/dbraw/zinc/77/61/89/409776189.db2.gz QYDVAJWEANKFOP-UHFFFAOYSA-N -1 3 303.055 1.655 10 30 DDEEHM [NH3+]CC#Cc1cc(F)cc(F)c1S(=O)(=O)[N-]CCC1CC1 ZINC000088463339 185251595 /nfs/dbraw/zinc/25/15/95/185251595.db2.gz RSZJKVHRTYGIBW-UHFFFAOYSA-N -1 3 314.357 1.353 10 30 DDEEHM NCC#Cc1cc(F)cc(F)c1S(=O)(=O)[N-]CCC1CC1 ZINC000088463339 185251596 /nfs/dbraw/zinc/25/15/96/185251596.db2.gz RSZJKVHRTYGIBW-UHFFFAOYSA-N -1 3 314.357 1.353 10 30 DDEEHM CC[C@@](C)(CO)[N-]S(=O)(=O)c1cc(Cl)ccc1C#N ZINC000080881442 192197945 /nfs/dbraw/zinc/19/79/45/192197945.db2.gz NWTSFUPPWKLANX-LBPRGKRZSA-N -1 3 302.783 1.651 10 30 DDEEHM N#Cc1ccc(S(=O)(=O)[N-][C@@H]2CCC[C@H](O)C2)c(Cl)c1 ZINC000611538660 360753291 /nfs/dbraw/zinc/75/32/91/360753291.db2.gz CIVRQSBPLOWXNX-MNOVXSKESA-N -1 3 314.794 1.793 10 30 DDEEHM COC(=O)c1cc(S(=O)(=O)N(C)[C@@H](C)CC#N)ccc1[O-] ZINC000063096673 184270824 /nfs/dbraw/zinc/27/08/24/184270824.db2.gz RESUGZXFNHYICW-VIFPVBQESA-N -1 3 312.347 1.101 10 30 DDEEHM C[C@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1c([O-])cccc1C2=O ZINC000004654759 181132483 /nfs/dbraw/zinc/13/24/83/181132483.db2.gz XUWPJKDMEZSVTP-LTYMHZPRSA-N -1 3 300.266 1.171 10 30 in-man DDEEHM N#Cc1ccccc1CS(=O)(=O)[N-]c1ccccc1CO ZINC000042305901 183252630 /nfs/dbraw/zinc/25/26/30/183252630.db2.gz YGETVTAUTWDUJO-UHFFFAOYSA-N -1 3 302.355 1.992 10 30 DDEEHM Cc1ccc(C[N-]S(=O)(=O)c2ccccc2C#CCO)o1 ZINC000053042306 183884624 /nfs/dbraw/zinc/88/46/24/183884624.db2.gz PKYCWGBMYQUENC-UHFFFAOYSA-N -1 3 305.355 1.410 10 30 DDEEHM CC[C@H](CC#N)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1F ZINC000054178462 183928474 /nfs/dbraw/zinc/92/84/74/183928474.db2.gz ZJZSGUAUGJPJTR-MRVPVSSYSA-N -1 3 301.299 1.704 10 30 DDEEHM NCC#Cc1ccc(S(=O)(=O)[N-]c2ncc[nH]2)c(Cl)c1 ZINC000110538946 194338526 /nfs/dbraw/zinc/33/85/26/194338526.db2.gz FCMTYXKMEZWAJF-UHFFFAOYSA-N -1 3 310.766 1.174 10 30 DDEEHM O=C(CNS(=O)(=O)c1ccc(-c2ccccc2)cc1)N[O-] ZINC000043014847 183327727 /nfs/dbraw/zinc/32/77/27/183327727.db2.gz NKGRTRASISLCCZ-UHFFFAOYSA-N -1 3 306.343 1.137 10 30 in-vivo DDEEHM N#Cc1cc(F)c(N2CC[C@H](c3cc(=O)[n-]c(N)n3)C2)c(F)c1 ZINC000600878958 422413154 /nfs/dbraw/zinc/41/31/54/422413154.db2.gz HCHMZWXQZQVREV-VIFPVBQESA-N -1 3 317.299 1.908 10 30 DDEEHM Cc1cc([N-]S(=O)(=O)c2ccc(C#CCO)cc2)ccn1 ZINC000092365999 185314214 /nfs/dbraw/zinc/31/42/14/185314214.db2.gz CZZFXANGNNRGMC-UHFFFAOYSA-N -1 3 302.355 1.535 10 30 DDEEHM N#Cc1ccc(S(=O)(=O)[N-][C@H]2CCC[C@H](O)C2)c(Cl)c1 ZINC000611538661 360753199 /nfs/dbraw/zinc/75/31/99/360753199.db2.gz CIVRQSBPLOWXNX-QWRGUYRKSA-N -1 3 314.794 1.793 10 30 DDEEHM N#CCN(CC#N)c1ncnc([N-]c2cccnc2)c1[N+](=O)[O-] ZINC000040617916 183109563 /nfs/dbraw/zinc/10/95/63/183109563.db2.gz HFXJLKYHEILRID-UHFFFAOYSA-N -1 3 310.277 1.377 10 30 DDEEHM Cc1cc(N2CC[C@H](c3cc(=O)[n-]c(N(C)C)n3)C2)c(C#N)cn1 ZINC000864313910 706128981 /nfs/dbraw/zinc/12/89/81/706128981.db2.gz ZWPYSBFTQFHZAA-LBPRGKRZSA-N -1 3 324.388 1.817 10 30 DDEEHM CC(C)(C#N)CCCn1cc(Br)c(=O)[n-]c1=O ZINC000087606993 185229384 /nfs/dbraw/zinc/22/93/84/185229384.db2.gz JOOHAESQTDVROZ-UHFFFAOYSA-N -1 3 300.156 1.629 10 30 DDEEHM NCC#Cc1ccc([N-]S(=O)(=O)c2cccs2)cc1F ZINC000088083349 185239284 /nfs/dbraw/zinc/23/92/84/185239284.db2.gz BGRCOFAJZXVCEL-UHFFFAOYSA-N -1 3 310.375 1.998 10 30 DDEEHM N#CC1([N-]S(=O)(=O)c2cccc3nsnc32)CCCC1 ZINC000040215439 183046142 /nfs/dbraw/zinc/04/61/42/183046142.db2.gz MUOBVSCWERINPU-UHFFFAOYSA-N -1 3 308.388 1.806 10 30 DDEEHM COC(=O)[C@H]([N-]S(=O)(=O)Cc1cccc(C#N)c1)C(C)(C)C ZINC000078806244 407046816 /nfs/dbraw/zinc/04/68/16/407046816.db2.gz ADZRAQNHAHRDBP-ZDUSSCGKSA-N -1 3 324.402 1.565 10 30 DDEEHM Cc1ccccc1S(=O)(=O)[N-]c1ncc(C#CCN)s1 ZINC000088716538 185263112 /nfs/dbraw/zinc/26/31/12/185263112.db2.gz UNOJYTSQOVCPGN-UHFFFAOYSA-N -1 3 307.400 1.563 10 30 DDEEHM N#Cc1cccc(C(=O)Nc2ccc3c(=O)[nH][n-]c(=O)c3c2)c1 ZINC000074859243 191373858 /nfs/dbraw/zinc/37/38/58/191373858.db2.gz MFONEUMIKGGUSF-UHFFFAOYSA-N -1 3 306.281 1.753 10 30 DDEEHM N#Cc1cccc(C(=O)Nc2ccc3c(=O)[n-][nH]c(=O)c3c2)c1 ZINC000074859243 191373861 /nfs/dbraw/zinc/37/38/61/191373861.db2.gz MFONEUMIKGGUSF-UHFFFAOYSA-N -1 3 306.281 1.753 10 30 DDEEHM CCn1cc([C@H]2OCC[C@@H]2NC(=O)c2csc(=O)[n-]2)cn1 ZINC000329984194 223057380 /nfs/dbraw/zinc/05/73/80/223057380.db2.gz QDSZLJPBUMAFNL-GXSJLCMTSA-N -1 3 308.363 1.900 10 30 DDEEHM CCOc1cc(/C=N/[O-])ccc1OCC(=O)N1CCOCC1 ZINC000226364116 222205732 /nfs/dbraw/zinc/20/57/32/222205732.db2.gz FROCCIAWLIPWOU-MHWRWJLKSA-N -1 3 308.334 1.131 10 30 DDEEHM C=C(Br)Cn1cc(Br)c(=O)[n-]c1=O ZINC000082605001 185191007 /nfs/dbraw/zinc/19/10/07/185191007.db2.gz VFORKHUGFCUCNP-UHFFFAOYSA-N -1 3 309.945 1.208 10 30 DDEEHM Cc1noc(C)c1C[N-]S(=O)(=O)c1ccc(N)cc1C#N ZINC000092324788 185312518 /nfs/dbraw/zinc/31/25/18/185312518.db2.gz YGNNTAYYOHTPRZ-UHFFFAOYSA-N -1 3 306.347 1.224 10 30 DDEEHM COC(=O)[C@@](O)(C=C([O-])c1cccc(C#N)c1)C(F)(F)F ZINC000536958709 354692505 /nfs/dbraw/zinc/69/25/05/354692505.db2.gz HMTGHNHRFNBRFD-LBPRGKRZSA-N -1 3 301.220 1.597 10 30 DDEEHM O=S(=O)([N-]CCC(F)(F)F)c1cncc(C#CCCO)c1 ZINC000063102208 184271009 /nfs/dbraw/zinc/27/10/09/184271009.db2.gz OTPNKXWPSXJAFR-UHFFFAOYSA-N -1 3 322.308 1.046 10 30 DDEEHM Cc1csc([C@H](C)[N-]S(=O)(=O)c2ccc(N)cc2C#N)n1 ZINC000080259456 192017577 /nfs/dbraw/zinc/01/75/77/192017577.db2.gz GHSFOUFGBCAGPR-VIFPVBQESA-N -1 3 322.415 1.945 10 30 DDEEHM N#C[C@@H]1CCC[C@H]1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1F ZINC000061889781 184192706 /nfs/dbraw/zinc/19/27/06/184192706.db2.gz AFTALHDHYMPUHO-GZMMTYOYSA-N -1 3 313.310 1.704 10 30 DDEEHM N#Cc1ccc(S(=O)(=O)[N-][C@@H]2CCCCC[C@H]2O)s1 ZINC000230344821 163347461 /nfs/dbraw/zinc/34/74/61/163347461.db2.gz LHJFEXAUOXDYQL-GHMZBOCLSA-N -1 3 300.405 1.592 10 30 DDEEHM CCC[C@H]([N-]S(=O)(=O)CCCC#N)C(=O)OC(C)(C)C ZINC000162074931 408665332 /nfs/dbraw/zinc/66/53/32/408665332.db2.gz RNZFLUAQIYLBMU-NSHDSACASA-N -1 3 304.412 1.720 10 30 DDEEHM N#CCS(=O)(=O)[N-]c1c(F)cc(F)cc1Br ZINC000044509649 183416848 /nfs/dbraw/zinc/41/68/48/183416848.db2.gz DWMYGOVUKNBIPB-UHFFFAOYSA-N -1 3 311.107 1.993 10 30 DDEEHM CN(C)c1nc([C@H]2CCN(c3cccnc3C#N)C2)cc(=O)[n-]1 ZINC000864312838 706128322 /nfs/dbraw/zinc/12/83/22/706128322.db2.gz MJMJZKNEKRJZBR-NSHDSACASA-N -1 3 310.361 1.509 10 30 DDEEHM CCn1nccc1[C@@H]1OCC[C@H]1C(=O)Nc1n[n-]c(OC)n1 ZINC000328615332 354546678 /nfs/dbraw/zinc/54/66/78/354546678.db2.gz ATNPNJXUAJXAPY-PSASIEDQSA-N -1 3 306.326 1.396 10 30 DDEEHM CCn1nccc1[C@@H]1OCC[C@H]1C(=O)Nc1nnc(OC)[n-]1 ZINC000328615332 354546680 /nfs/dbraw/zinc/54/66/80/354546680.db2.gz ATNPNJXUAJXAPY-PSASIEDQSA-N -1 3 306.326 1.396 10 30 DDEEHM CCn1nccc1[C@@H]1OCC[C@H]1C(=O)Nc1nc(OC)n[n-]1 ZINC000328615332 354546681 /nfs/dbraw/zinc/54/66/81/354546681.db2.gz ATNPNJXUAJXAPY-PSASIEDQSA-N -1 3 306.326 1.396 10 30 DDEEHM CC(C)C(=O)C[N-]S(=O)(=O)c1ccc(Cl)cc1C#N ZINC000133662605 186004623 /nfs/dbraw/zinc/00/46/23/186004623.db2.gz PZGATPBOXAPWIA-UHFFFAOYSA-N -1 3 300.767 1.715 10 30 DDEEHM Cn1ncc(N=Cc2ccccc2[O-])c1C(=O)N1CCOCC1 ZINC000252626775 408806919 /nfs/dbraw/zinc/80/69/19/408806919.db2.gz RFMKETYUXNQTKF-UHFFFAOYSA-N -1 3 314.345 1.349 10 30 DDEEHM Cc1ccnc(N2CC[C@H](c3cc(=O)[n-]c(N(C)C)n3)C2)c1C#N ZINC000864313874 706129097 /nfs/dbraw/zinc/12/90/97/706129097.db2.gz YYGJQWKLXIELDJ-LBPRGKRZSA-N -1 3 324.388 1.817 10 30 DDEEHM Cc1nc2n(n1)CCC[C@@H]2[N-]S(=O)(=O)c1ccccc1C#N ZINC000125861026 302675349 /nfs/dbraw/zinc/67/53/49/302675349.db2.gz IUNSUPKAJFRGBB-LBPRGKRZSA-N -1 3 317.374 1.272 10 30 DDEEHM Cc1cnccc1[N-]S(=O)(=O)c1ccccc1C#CCN ZINC000111044209 194386332 /nfs/dbraw/zinc/38/63/32/194386332.db2.gz PLATXUKZIFCFOW-UHFFFAOYSA-N -1 3 301.371 1.501 10 30 DDEEHM N#C[C@H]1CCC[C@@H]1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1F ZINC000061889780 184192629 /nfs/dbraw/zinc/19/26/29/184192629.db2.gz AFTALHDHYMPUHO-KCJUWKMLSA-N -1 3 313.310 1.704 10 30 DDEEHM CN(C)c1ccc(C=[NH+][N-]c2nnc(SCC#N)[n-]2)cc1 ZINC000005929838 181297396 /nfs/dbraw/zinc/29/73/96/181297396.db2.gz CHPBUGBVQPBSFG-OQLLNIDSSA-N -1 3 301.379 1.932 10 30 DDEEHM CC(C)(C)C[N-]S(=O)(=O)c1c(F)cc(F)cc1C#CCO ZINC000040495154 183081417 /nfs/dbraw/zinc/08/14/17/183081417.db2.gz WJDNVOUOYLDRPI-UHFFFAOYSA-N -1 3 317.357 1.633 10 30 DDEEHM CN(c1ccc(C#N)cc1)S(=O)(=O)c1ccc([O-])c(N)c1 ZINC000061957789 184198925 /nfs/dbraw/zinc/19/89/25/184198925.db2.gz WADBHTGMDRVNSU-UHFFFAOYSA-N -1 3 303.343 1.671 10 30 DDEEHM N#Cc1cc(F)ccc1S(=O)(=O)[N-][C@@H]1CCCC[C@H]1CO ZINC000133985531 196352114 /nfs/dbraw/zinc/35/21/14/196352114.db2.gz IBRVTDHIASTCSK-GXFFZTMASA-N -1 3 312.366 1.527 10 30 DDEEHM COC(=O)c1cc(I)c(C#N)cc1[O-] ZINC000306599066 409776293 /nfs/dbraw/zinc/77/62/93/409776293.db2.gz GZJFPLXJDADGKM-UHFFFAOYSA-N -1 3 303.055 1.655 10 30 DDEEHM N#Cc1ccsc1NC(=O)CN[C@@H]1CCC[C@@H](C(=O)[O-])C1 ZINC000070571224 190906384 /nfs/dbraw/zinc/90/63/84/190906384.db2.gz CXUAKYXVVDJSDA-MWLCHTKSSA-N -1 3 307.375 1.791 10 30 DDEEHM N#C[C@@]1([N-]S(=O)(=O)c2ccc(Cl)nc2)CCSC1 ZINC000040691378 183118586 /nfs/dbraw/zinc/11/85/86/183118586.db2.gz HMTYQSIJXPRQKM-JTQLQIEISA-N -1 3 303.796 1.413 10 30 DDEEHM NCC#Cc1cc(F)cc(CSc2nc(N)cc(=O)[n-]2)c1 ZINC000093994238 193336325 /nfs/dbraw/zinc/33/63/25/193336325.db2.gz DOPKHZJYPLQNPE-UHFFFAOYSA-N -1 3 304.350 1.094 10 30 DDEEHM COC(=O)c1cc(S(=O)(=O)N(C)[C@H](C)CC#N)ccc1[O-] ZINC000063096676 184270820 /nfs/dbraw/zinc/27/08/20/184270820.db2.gz RESUGZXFNHYICW-SECBINFHSA-N -1 3 312.347 1.101 10 30 DDEEHM N#Cc1cc(F)ccc1S(=O)(=O)[N-]C[C@H]1CCCC[C@H]1O ZINC000121309662 408183867 /nfs/dbraw/zinc/18/38/67/408183867.db2.gz HXEWIUAKZHDYHT-ZWNOBZJWSA-N -1 3 312.366 1.527 10 30 DDEEHM Cc1ccc(C#CCO)cc1[N-]S(=O)(=O)CCOC(C)C ZINC000093667211 193287395 /nfs/dbraw/zinc/28/73/95/193287395.db2.gz YCOOTYNZTFMAPT-UHFFFAOYSA-N -1 3 311.403 1.506 10 30 DDEEHM Cn1cnc(S(=O)(=O)[N-]c2ccc(Cl)c(C#CCN)c2)c1 ZINC000094671789 193391511 /nfs/dbraw/zinc/39/15/11/193391511.db2.gz LIQJBCCRNUMPDI-UHFFFAOYSA-N -1 3 324.793 1.185 10 30 DDEEHM Cc1cnn(CC[N-]S(=O)(=O)c2ccc(Cl)cc2C#N)c1 ZINC000157706346 248309645 /nfs/dbraw/zinc/30/96/45/248309645.db2.gz GVHAQGYXZOHGDZ-UHFFFAOYSA-N -1 3 324.793 1.695 10 30 DDEEHM N#Cc1cc(F)ccc1S(=O)(=O)[N-][C@H]1CCCn2ncnc21 ZINC000097020737 407274757 /nfs/dbraw/zinc/27/47/57/407274757.db2.gz TXEJJLABXPRPNY-NSHDSACASA-N -1 3 321.337 1.102 10 30 DDEEHM Cc1ccc([N-]S(=O)(=O)C[C@@H]2CCCO2)c(C#CCO)c1 ZINC000063156703 184275131 /nfs/dbraw/zinc/27/51/31/184275131.db2.gz YQKSHGWCXSLYQS-AWEZNQCLSA-N -1 3 309.387 1.260 10 30 DDEEHM CCn1cnc(S(=O)(=O)[N-]c2cccc(C#CCN)c2)c1 ZINC000092910716 185348618 /nfs/dbraw/zinc/34/86/18/185348618.db2.gz AMMMOPOCVDXGRY-UHFFFAOYSA-N -1 3 304.375 1.014 10 30 DDEEHM Nc1[nH]c(=O)[n-]c(=O)c1N=Cc1ccc(Br)cc1 ZINC000040176428 183044169 /nfs/dbraw/zinc/04/41/69/183044169.db2.gz UBFMMKLLQRCVME-LHHJGKSTSA-N -1 3 309.123 1.159 10 30 DDEEHM CC(=NNS(=O)(=O)c1ccc(F)cc1)c1ccc(O)cc1[O-] ZINC000254294330 407464579 /nfs/dbraw/zinc/46/45/79/407464579.db2.gz IKBBNQASZMRSQT-UHFFFAOYSA-N -1 3 324.333 1.939 10 30 DDEEHM N#Cc1ccc(NC(=O)[C@@H](N)CC(=O)[O-])cc1C(F)(F)F ZINC000088191430 185241124 /nfs/dbraw/zinc/24/11/24/185241124.db2.gz CNSDSLMUPCHXJB-VIFPVBQESA-N -1 3 301.224 1.318 10 30 DDEEHM N#Cc1c(F)cccc1S(=O)(=O)[N-][C@@H]1CCCn2ncnc21 ZINC000125953567 354049384 /nfs/dbraw/zinc/04/93/84/354049384.db2.gz DZPMNNJHLDEMDN-LLVKDONJSA-N -1 3 321.337 1.102 10 30 DDEEHM N#Cc1ccc(Cl)c(S(=O)(=O)[N-][C@@H]2CCC[C@H](O)C2)c1 ZINC000613914351 361630453 /nfs/dbraw/zinc/63/04/53/361630453.db2.gz JOXIQYMNLNYXDS-MNOVXSKESA-N -1 3 314.794 1.793 10 30 DDEEHM NCC#Cc1ccc(S(=O)(=O)[N-]c2ccon2)c(Cl)c1 ZINC000061684512 184182139 /nfs/dbraw/zinc/18/21/39/184182139.db2.gz JJFLJXPOGNPKPB-UHFFFAOYSA-N -1 3 311.750 1.439 10 30 DDEEHM N#C[C@H]1CCC[C@@H]1[N-]S(=O)(=O)c1ccc(F)cc1[N+](=O)[O-] ZINC000061889616 184192435 /nfs/dbraw/zinc/19/24/35/184192435.db2.gz DXBAITFMFYUXFY-SCZZXKLOSA-N -1 3 313.310 1.704 10 30 DDEEHM C=CCS(=O)(=O)[N-]c1sc2c(c1C(=O)OC)CCNC2 ZINC000093938401 193330506 /nfs/dbraw/zinc/33/05/06/193330506.db2.gz NXRJREYGLAWJAE-UHFFFAOYSA-N -1 3 316.404 1.108 10 30 DDEEHM C[C@H](CCO)C[N-]S(=O)(=O)c1cc(Cl)ccc1C#N ZINC000097444727 193721291 /nfs/dbraw/zinc/72/12/91/193721291.db2.gz IQCNIQIZRUSMMQ-SECBINFHSA-N -1 3 302.783 1.508 10 30 DDEEHM CC(C#N)S(=O)(=O)c1ccc(Br)c(C(=O)[O-])c1 ZINC000043517896 183369457 /nfs/dbraw/zinc/36/94/57/183369457.db2.gz IQZLEKCFWFQDAI-ZCFIWIBFSA-N -1 3 318.148 1.833 10 30 DDEEHM C[C@@H]1OCC[C@H]1[N-]S(=O)(=O)c1cc(C#N)ccc1Cl ZINC000149809157 408192603 /nfs/dbraw/zinc/19/26/03/408192603.db2.gz NQAJTMPOLYMHSL-GZMMTYOYSA-N -1 3 300.767 1.667 10 30 DDEEHM Cc1cc([N-]S(=O)(=O)c2cccc(C#CCN)c2)ccn1 ZINC000092366010 185314194 /nfs/dbraw/zinc/31/41/94/185314194.db2.gz IZCXYDGOXFTPAI-UHFFFAOYSA-N -1 3 301.371 1.501 10 30 DDEEHM NCC#Cc1ccc([N-]S(=O)(=O)C[C@H]2CCCO2)c(F)c1 ZINC000063156744 184275300 /nfs/dbraw/zinc/27/53/00/184275300.db2.gz LJDZZLWVPZAKCO-GFCCVEGCSA-N -1 3 312.366 1.057 10 30 DDEEHM O=[N+]([O-])c1ccc([C@H](O)[C@H](CO)/N=C\c2ccccc2[O-])cc1 ZINC000017887731 527378718 /nfs/dbraw/zinc/37/87/18/527378718.db2.gz UHOLCZYARRVRMM-UEKCZJIMSA-N -1 3 316.313 1.814 10 30 DDEEHM C[N-]S(=O)(=O)c1ccc(CNc2cccc(F)c2C#N)o1 ZINC000088540141 185255600 /nfs/dbraw/zinc/25/56/00/185255600.db2.gz XQYLTENROYJJJH-UHFFFAOYSA-N -1 3 309.322 1.811 10 30 DDEEHM CCCC[C@@H](C(=O)N[O-])S(=O)(=O)c1ccc(OC)cc1 ZINC000013520799 406863528 /nfs/dbraw/zinc/86/35/28/406863528.db2.gz UVYWXUJXEFVRIM-LBPRGKRZSA-N -1 3 301.364 1.533 10 30 DDEEHM Cc1nc(N2CC[C@@H](c3cc(=O)[n-]c(N(C)C)n3)C2)ccc1C#N ZINC000864311498 706127462 /nfs/dbraw/zinc/12/74/62/706127462.db2.gz ACNGHSNMDGPCQA-CYBMUJFWSA-N -1 3 324.388 1.817 10 30 DDEEHM NCC#Cc1ccc(S(=O)(=O)[N-]c2ccc(F)cn2)cc1 ZINC000088248774 185243443 /nfs/dbraw/zinc/24/34/43/185243443.db2.gz TVWRUOPPKHXBFG-UHFFFAOYSA-N -1 3 305.334 1.332 10 30 DDEEHM Cc1cc(Br)cc(N)c1[N-]S(=O)(=O)CC#N ZINC000083913790 192390072 /nfs/dbraw/zinc/39/00/72/192390072.db2.gz WIZOLVOWRGOWHZ-UHFFFAOYSA-N -1 3 304.169 1.605 10 30 DDEEHM CC[C@H](C#N)S(=O)(=O)[N-]c1ccc(C#CCCO)c(C)c1 ZINC000088477897 185252669 /nfs/dbraw/zinc/25/26/69/185252669.db2.gz AFDBVKPWSOZRGA-OAHLLOKOSA-N -1 3 306.387 1.773 10 30 DDEEHM CCCCCCCC(=O)NCCN(CCO)CCC(=O)[O-] ZINC000103845227 353930249 /nfs/dbraw/zinc/93/02/49/353930249.db2.gz OKFFNIVTSMRGQI-UHFFFAOYSA-N -1 3 302.415 1.232 10 30 DDEEHM CCOC(=O)CCC(=O)NC(=S)[N-]c1ccccc1C#N ZINC000005979641 181303353 /nfs/dbraw/zinc/30/33/53/181303353.db2.gz VLMAHGCQPUJIEW-UHFFFAOYSA-N -1 3 305.359 1.715 10 30 DDEEHM NCC#Cc1ccccc1[N-]S(=O)(=O)c1cncc(F)c1 ZINC000044262246 183402314 /nfs/dbraw/zinc/40/23/14/183402314.db2.gz PSLIRZQLKBBXQL-UHFFFAOYSA-N -1 3 305.334 1.332 10 30 DDEEHM N#C[C@@H]1CCC[C@@H]1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1F ZINC000061889896 184192720 /nfs/dbraw/zinc/19/27/20/184192720.db2.gz PLKKJRNVHZTRAI-KWQFWETISA-N -1 3 313.310 1.704 10 30 DDEEHM N#CCS(=O)(=O)[N-]c1ccccc1I ZINC000044509625 407025200 /nfs/dbraw/zinc/02/52/00/407025200.db2.gz XMZFQUAEBZHONK-UHFFFAOYSA-N -1 3 322.127 1.556 10 30 DDEEHM C[C@H]1OCC[C@@H]1[N-]S(=O)(=O)c1cc(C#N)ccc1Cl ZINC000149809408 408191700 /nfs/dbraw/zinc/19/17/00/408191700.db2.gz NQAJTMPOLYMHSL-KCJUWKMLSA-N -1 3 300.767 1.667 10 30 DDEEHM CCOC(C[N-]S(=O)(=O)c1cccc(F)c1C#N)OCC ZINC000093448140 193252987 /nfs/dbraw/zinc/25/29/87/193252987.db2.gz QAFPQMNOOMLNGC-UHFFFAOYSA-N -1 3 316.354 1.375 10 30 DDEEHM N#CC1([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CCC1 ZINC000040691366 183118790 /nfs/dbraw/zinc/11/87/90/183118790.db2.gz ATAJLFWXNMIWNR-UHFFFAOYSA-N -1 3 315.738 1.973 10 30 DDEEHM Cn1cc(S(=O)(=O)[N-]c2cc(C#CCN)ccc2Cl)cn1 ZINC000061692091 184183578 /nfs/dbraw/zinc/18/35/78/184183578.db2.gz GWUGWIFXXIIVKI-UHFFFAOYSA-N -1 3 324.793 1.185 10 30 DDEEHM CC[C@H](C#N)S(=O)(=O)[N-]c1ccc(C)c(C#CCCO)c1 ZINC000088485422 185253156 /nfs/dbraw/zinc/25/31/56/185253156.db2.gz OPSWZUYEYGQEHO-OAHLLOKOSA-N -1 3 306.387 1.773 10 30 DDEEHM CCCC[C@H](C(=O)N[O-])S(=O)(=O)c1ccc(OC)cc1 ZINC000013520801 181857870 /nfs/dbraw/zinc/85/78/70/181857870.db2.gz UVYWXUJXEFVRIM-GFCCVEGCSA-N -1 3 301.364 1.533 10 30 DDEEHM N#Cc1cc(F)ccc1S(=O)(=O)[N-]C[C@@H]1CCCC[C@@H]1O ZINC000121309208 408184604 /nfs/dbraw/zinc/18/46/04/408184604.db2.gz HXEWIUAKZHDYHT-GWCFXTLKSA-N -1 3 312.366 1.527 10 30 DDEEHM CC[C@](C)(CO)[N-]S(=O)(=O)c1cc(Cl)ccc1C#N ZINC000080881448 192197780 /nfs/dbraw/zinc/19/77/80/192197780.db2.gz NWTSFUPPWKLANX-GFCCVEGCSA-N -1 3 302.783 1.651 10 30 DDEEHM N#Cc1ccc(S(=O)(=O)[N-]C[C@H]2CCCC[C@H]2O)s1 ZINC000230341471 163347519 /nfs/dbraw/zinc/34/75/19/163347519.db2.gz DBRSNNLPUYCBNS-MWLCHTKSSA-N -1 3 300.405 1.449 10 30 DDEEHM O=C1NC2(CCCCC2)C(=O)N1/N=C/c1ccc(O)cc1[O-] ZINC000003308353 181002771 /nfs/dbraw/zinc/00/27/71/181002771.db2.gz RHLYNXCEDOTFSP-CXUHLZMHSA-N -1 3 303.318 1.686 10 30 DDEEHM COCCSc1nnc(NN=Cc2ccc([N+](=O)[O-])cc2)[n-]1 ZINC000020227768 182199361 /nfs/dbraw/zinc/19/93/61/182199361.db2.gz OJTURNKHPNVTPU-MDWZMJQESA-N -1 3 322.350 1.897 10 30 DDEEHM COCCSc1nnc([N-][NH+]=Cc2ccc([N+](=O)[O-])cc2)[n-]1 ZINC000020227768 182199363 /nfs/dbraw/zinc/19/93/63/182199363.db2.gz OJTURNKHPNVTPU-MDWZMJQESA-N -1 3 322.350 1.897 10 30 DDEEHM C[C@@H](C#N)S(=O)(=O)[N-]c1ccc(Br)cc1N ZINC000083913698 192390930 /nfs/dbraw/zinc/39/09/30/192390930.db2.gz YGAXLKSHGACLGE-LURJTMIESA-N -1 3 304.169 1.685 10 30 DDEEHM Cn1cc(S(=O)(=O)[N-]c2ccc(Cl)c(C#CCN)c2)cn1 ZINC000094671806 193391254 /nfs/dbraw/zinc/39/12/54/193391254.db2.gz YVRDJSPIEZVTSA-UHFFFAOYSA-N -1 3 324.793 1.185 10 30 DDEEHM CN(C)c1nc([C@H]2CCN(Cc3ccncc3C#N)C2)cc(=O)[n-]1 ZINC000826798988 705874666 /nfs/dbraw/zinc/87/46/66/705874666.db2.gz OIOLBJMDUUNMFG-ZDUSSCGKSA-N -1 3 324.388 1.504 10 30 DDEEHM CCC[C@@H](COC)[N-]S(=O)(=O)c1cccc(F)c1C#N ZINC000083757334 192382191 /nfs/dbraw/zinc/38/21/91/192382191.db2.gz YZCNJUWWKQOTEX-JTQLQIEISA-N -1 3 300.355 1.791 10 30 DDEEHM Cc1ccc(C#CCO)cc1[N-]S(=O)(=O)C[C@H]1CCCO1 ZINC000063156708 184275159 /nfs/dbraw/zinc/27/51/59/184275159.db2.gz HHGFWECOMCCQNJ-CQSZACIVSA-N -1 3 309.387 1.260 10 30 DDEEHM N#Cc1ccc(S(=O)(=O)[N-][C@H]2CCCCC[C@@H]2O)s1 ZINC000230344819 163347523 /nfs/dbraw/zinc/34/75/23/163347523.db2.gz LHJFEXAUOXDYQL-QWRGUYRKSA-N -1 3 300.405 1.592 10 30 DDEEHM Cc1cnn(CC[N-]S(=O)(=O)c2cccc(Cl)c2C#N)c1 ZINC000157706659 248309115 /nfs/dbraw/zinc/30/91/15/248309115.db2.gz MCPLMHZFYOLYCY-UHFFFAOYSA-N -1 3 324.793 1.695 10 30 DDEEHM CC[C@](C)(C#N)[N-]S(=O)(=O)c1cncc(Br)c1 ZINC000044243170 183399418 /nfs/dbraw/zinc/39/94/18/183399418.db2.gz WISAYAOXQKVJFP-SNVBAGLBSA-N -1 3 318.196 1.815 10 30 DDEEHM CC[C@@](C)(C#N)[N-]S(=O)(=O)c1cncc(Br)c1 ZINC000044243168 183399601 /nfs/dbraw/zinc/39/96/01/183399601.db2.gz WISAYAOXQKVJFP-JTQLQIEISA-N -1 3 318.196 1.815 10 30 DDEEHM CC(C)C(=O)C[N-]S(=O)(=O)c1cccc(Cl)c1C#N ZINC000133633923 162063643 /nfs/dbraw/zinc/06/36/43/162063643.db2.gz DKASZQBAVVHKKZ-UHFFFAOYSA-N -1 3 300.767 1.715 10 30 DDEEHM O=C(CN1CC(=O)[N-]C1=O)N[C@@H]1CCO[C@@H]1c1ccccc1 ZINC000329960793 534781212 /nfs/dbraw/zinc/78/12/12/534781212.db2.gz ODADSARDSOKQOD-BXUZGUMPSA-N -1 3 303.318 1.865 10 30 DDEEHM C/C(=N\[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1)c1cccnc1 ZINC000004918335 181173067 /nfs/dbraw/zinc/17/30/67/181173067.db2.gz RFHJSTXFEFMTKN-XNTDXEJSSA-N -1 3 320.330 1.692 10 30 DDEEHM N#C[C@@]1([N-]S(=O)(=O)c2cccnc2Cl)CCSC1 ZINC000040691403 183118675 /nfs/dbraw/zinc/11/86/75/183118675.db2.gz YXUKVBGVHOKKAL-JTQLQIEISA-N -1 3 303.796 1.413 10 30 DDEEHM CCN(CCC#N)S(=O)(=O)c1ccc([O-])c(C(=O)OC)c1 ZINC000044493750 183414303 /nfs/dbraw/zinc/41/43/03/183414303.db2.gz OWWMXMOBISOHQZ-UHFFFAOYSA-N -1 3 312.347 1.103 10 30 DDEEHM N#Cc1cccc(C(=O)Nc2cccc([C@H]3NC(=O)[N-]C3=O)c2)c1 ZINC000074794812 185017121 /nfs/dbraw/zinc/01/71/21/185017121.db2.gz IQXWJYJKXLZZAX-CQSZACIVSA-N -1 3 320.308 1.691 10 30 DDEEHM CC(C)C[C@](C)(O)C[N-]S(=O)(=O)c1cccc(F)c1C#N ZINC000090270878 185288589 /nfs/dbraw/zinc/28/85/89/185288589.db2.gz DKMKDHAMOPQUKK-AWEZNQCLSA-N -1 3 314.382 1.773 10 30 DDEEHM N#C[C@H]1CCC[C@@H]1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1F ZINC000061889894 184192602 /nfs/dbraw/zinc/19/26/02/184192602.db2.gz PLKKJRNVHZTRAI-KCJUWKMLSA-N -1 3 313.310 1.704 10 30 DDEEHM CC[C@@H](C#N)S(=O)(=O)[N-]c1cc(C#CCCO)ccc1C ZINC000088477933 185252602 /nfs/dbraw/zinc/25/26/02/185252602.db2.gz CDJYRQQWQWOYCR-AWEZNQCLSA-N -1 3 306.387 1.773 10 30 DDEEHM Cc1cc(=O)[n-]c(SCc2cc(F)cc(C#CCN)c2)n1 ZINC000093994191 193336331 /nfs/dbraw/zinc/33/63/31/193336331.db2.gz CNOOKXWXZRDZAX-UHFFFAOYSA-N -1 3 303.362 1.820 10 30 DDEEHM O=S(=O)([N-]c1cc(C#CCO)ccc1Cl)c1cccnc1 ZINC000061691837 184182730 /nfs/dbraw/zinc/18/27/30/184182730.db2.gz CNPCDZCXFYNFQV-UHFFFAOYSA-N -1 3 322.773 1.880 10 30 DDEEHM CC(=[NH+][N-]c1nnc(SCC(N)=O)[n-]1)c1ccc(F)cc1 ZINC000006212664 181320024 /nfs/dbraw/zinc/32/00/24/181320024.db2.gz FIDVKKYKXSYVCE-APSNUPSMSA-N -1 3 308.342 1.357 10 30 DDEEHM Cc1nc(C[N-]S(=O)(=O)c2ccc(N)cc2C#N)cs1 ZINC000041010276 183155650 /nfs/dbraw/zinc/15/56/50/183155650.db2.gz WTUIHYMMCWKWSJ-UHFFFAOYSA-N -1 3 308.388 1.384 10 30 DDEEHM CN1CCC(C#N)([N-]S(=O)(=O)CCc2ccccc2)CC1 ZINC000057652591 184043983 /nfs/dbraw/zinc/04/39/83/184043983.db2.gz NHCCKABRPAAQOG-UHFFFAOYSA-N -1 3 307.419 1.136 10 30 DDEEHM Cc1cc(N2CC[C@@H](c3cc(=O)[n-]c(N(C)C)n3)C2)c(C#N)cn1 ZINC000864313909 706129062 /nfs/dbraw/zinc/12/90/62/706129062.db2.gz ZWPYSBFTQFHZAA-GFCCVEGCSA-N -1 3 324.388 1.817 10 30 DDEEHM N#Cc1cccc(C(=O)Nc2cccc([C@@H]3NC(=O)[N-]C3=O)c2)c1 ZINC000074794813 185017034 /nfs/dbraw/zinc/01/70/34/185017034.db2.gz IQXWJYJKXLZZAX-AWEZNQCLSA-N -1 3 320.308 1.691 10 30 DDEEHM Cc1cc([N-]S(=O)(=O)c2ccccc2C#CCN)ccn1 ZINC000092366004 185313908 /nfs/dbraw/zinc/31/39/08/185313908.db2.gz CSSPIWZNFGRRNC-UHFFFAOYSA-N -1 3 301.371 1.501 10 30 DDEEHM N#C[C@H]1CCC[C@H]1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1F ZINC000061889779 184192730 /nfs/dbraw/zinc/19/27/30/184192730.db2.gz AFTALHDHYMPUHO-LDYMZIIASA-N -1 3 313.310 1.704 10 30 DDEEHM COC(=O)[C@@](O)(C=C([O-])c1ccc(C#N)cc1)C(F)(F)F ZINC000536960949 421724673 /nfs/dbraw/zinc/72/46/73/421724673.db2.gz WEZDSUIXGDQZIA-LBPRGKRZSA-N -1 3 301.220 1.597 10 30 DDEEHM Cc1cnccc1[N-]S(=O)(=O)c1cccc(C#CCN)c1 ZINC000111044206 194386690 /nfs/dbraw/zinc/38/66/90/194386690.db2.gz SDHOJMPKMSNKAO-UHFFFAOYSA-N -1 3 301.371 1.501 10 30 DDEEHM N#CC1([N-]S(=O)(=O)c2ccc(F)cc2[N+](=O)[O-])CCCC1 ZINC000040215446 183046085 /nfs/dbraw/zinc/04/60/85/183046085.db2.gz KSDUXDARMIALPH-UHFFFAOYSA-N -1 3 313.310 1.849 10 30 DDEEHM COC(=O)[C@](O)(C=C([O-])c1ccc(C#N)cc1)C(F)(F)F ZINC000536960948 421724844 /nfs/dbraw/zinc/72/48/44/421724844.db2.gz WEZDSUIXGDQZIA-GFCCVEGCSA-N -1 3 301.220 1.597 10 30 DDEEHM O=C1CS/C(=N/S(=O)(=O)c2cccc3ccccc32)[N-]1 ZINC000334162856 223227617 /nfs/dbraw/zinc/22/76/17/223227617.db2.gz SNTFWGRPRIHBAK-UHFFFAOYSA-N -1 3 306.368 1.748 10 30 DDEEHM COc1ccc(C#CCCO)cc1[N-]S(=O)(=O)C(C)(C)C ZINC000111073214 194389518 /nfs/dbraw/zinc/38/95/18/194389518.db2.gz XJPNCBOHSKQWIC-UHFFFAOYSA-N -1 3 311.403 1.969 10 30 DDEEHM [NH3+]CC#Cc1ccc(Cl)c([N-]S(=O)(=O)c2cn[n-]c2)c1 ZINC000061692106 184183341 /nfs/dbraw/zinc/18/33/41/184183341.db2.gz MCIMDQAMNYCTMI-UHFFFAOYSA-N -1 3 310.766 1.174 10 30 DDEEHM CC[C@@H](C#N)S(=O)(=O)[N-]c1cc(C#CCN)ccc1Cl ZINC000088485876 185253128 /nfs/dbraw/zinc/25/31/28/185253128.db2.gz SHIRJTKVCBXNBU-NSHDSACASA-N -1 3 311.794 1.694 10 30 DDEEHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N[C@@H]2C[C@@H]2C)ccc1F ZINC000171050945 197871418 /nfs/dbraw/zinc/87/14/18/197871418.db2.gz VBIIVVDCICLIJO-JOYOIKCWSA-N -1 3 312.366 1.428 10 30 DDEEHM CNC(=O)[C@H]1CC(=O)[N-]/C(=N/N=C(/C)c2ccc(F)cc2)S1 ZINC000006211382 181319486 /nfs/dbraw/zinc/31/94/86/181319486.db2.gz BPBDECLSJLFPER-JSKDENIMSA-N -1 3 322.365 1.273 10 30 DDEEHM CC(C)OCCS(=O)(=O)[N-]c1ccc(C#CCN)cc1F ZINC000093667254 193286938 /nfs/dbraw/zinc/28/69/38/193286938.db2.gz LPIHMZCLOMPZSY-UHFFFAOYSA-N -1 3 314.382 1.303 10 30 DDEEHM Cc1n[nH]cc1S(=O)(=O)[N-]c1ccc(Cl)c(C#CCN)c1 ZINC000094671803 193391731 /nfs/dbraw/zinc/39/17/31/193391731.db2.gz GMAPZLYDOPIYMP-UHFFFAOYSA-N -1 3 324.793 1.483 10 30 DDEEHM Cc1nc(S(=O)(=O)[N-]c2ccc(C#CCN)c(C)c2)c[nH]1 ZINC000070420668 190889221 /nfs/dbraw/zinc/88/92/21/190889221.db2.gz GFVXVYPPJFFJPO-UHFFFAOYSA-N -1 3 304.375 1.138 10 30 DDEEHM N#Cc1ccc(Cl)c(S(=O)(=O)[N-][C@H]2CCC[C@H](O)C2)c1 ZINC000613914352 361630596 /nfs/dbraw/zinc/63/05/96/361630596.db2.gz JOXIQYMNLNYXDS-QWRGUYRKSA-N -1 3 314.794 1.793 10 30 DDEEHM CC[C@H](C#N)S(=O)(=O)[N-]c1ccc(Cl)c(C#CCN)c1 ZINC000094671794 193391865 /nfs/dbraw/zinc/39/18/65/193391865.db2.gz WJUBXKKEEIIPLI-GFCCVEGCSA-N -1 3 311.794 1.694 10 30 DDEEHM Cc1ccc([N-]S(=O)(=O)C[C@@H]2CCCO2)c(C#CCN)c1 ZINC000063156747 184275091 /nfs/dbraw/zinc/27/50/91/184275091.db2.gz RLICDGCCCLSPMV-AWEZNQCLSA-N -1 3 308.403 1.226 10 30 DDEEHM Cc1cnn(CC[N-]S(=O)(=O)c2ccc(C#N)cc2Cl)c1 ZINC000183667951 408466391 /nfs/dbraw/zinc/46/63/91/408466391.db2.gz VVBAUVZFZWEBIE-UHFFFAOYSA-N -1 3 324.793 1.695 10 30 DDEEHM CC[C@@H](C#N)S(=O)(=O)[N-]c1cc2c(cc1N)OCCCO2 ZINC000088467952 185251886 /nfs/dbraw/zinc/25/18/86/185251886.db2.gz MUQPIMCLJDMBPO-VIFPVBQESA-N -1 3 311.363 1.474 10 30 DDEEHM COC(=O)[C@@]([O-])(CC(=O)Nc1ccc(C#N)cc1)C(F)(F)F ZINC000004893704 181169329 /nfs/dbraw/zinc/16/93/29/181169329.db2.gz KIWCVPZMUOIACK-LBPRGKRZSA-N -1 3 316.235 1.353 10 30 DDEEHM CC[C@@H](C#N)S(=O)(=O)[N-]c1cc(C#CCN)ccc1OC ZINC000088485790 185253284 /nfs/dbraw/zinc/25/32/84/185253284.db2.gz VKNXMAMZNCNEHC-LBPRGKRZSA-N -1 3 307.375 1.049 10 30 DDEEHM N#Cc1c(F)cccc1S(=O)(=O)[N-][C@H]1CCCn2ncnc21 ZINC000125953814 354048800 /nfs/dbraw/zinc/04/88/00/354048800.db2.gz DZPMNNJHLDEMDN-NSHDSACASA-N -1 3 321.337 1.102 10 30 DDEEHM N#CC1([N-]S(=O)(=O)c2c(Cl)nc3sccn32)CCC1 ZINC000040691370 183118720 /nfs/dbraw/zinc/11/87/20/183118720.db2.gz USNPKFDFBLGKFF-UHFFFAOYSA-N -1 3 316.795 1.774 10 30 DDEEHM NCC#Cc1cc(F)cc(F)c1S(=O)(=O)[N-]c1ccon1 ZINC000061684514 184182391 /nfs/dbraw/zinc/18/23/91/184182391.db2.gz HKZYTGLXCUXJGB-UHFFFAOYSA-N -1 3 313.285 1.064 10 30 DDEEHM O=C1[N-]C(=O)N(/N=C/c2ccc([N+](=O)[O-])o2)[C@@H]1c1ccccc1 ZINC000584624093 337375221 /nfs/dbraw/zinc/37/52/21/337375221.db2.gz SADKQLPZOMZQJZ-AZZDOICSSA-N -1 3 314.257 1.815 10 30 DDEEHM NCC#Cc1ccc([N-]S(=O)(=O)C[C@@H]2CCCO2)c(F)c1 ZINC000063156743 184274998 /nfs/dbraw/zinc/27/49/98/184274998.db2.gz LJDZZLWVPZAKCO-LBPRGKRZSA-N -1 3 312.366 1.057 10 30 DDEEHM CCc1nc(S(=O)(=O)[N-]c2cccc(C#CCN)c2)c[nH]1 ZINC000070420661 190888734 /nfs/dbraw/zinc/88/87/34/190888734.db2.gz XAGUKHIIUWIQBH-UHFFFAOYSA-N -1 3 304.375 1.083 10 30 DDEEHM C=CC[N-]S(=O)(=O)c1cc(N)c(F)cc1Br ZINC000083999708 192395557 /nfs/dbraw/zinc/39/55/57/192395557.db2.gz QSNCMDZZLVYOOA-UHFFFAOYSA-N -1 3 309.160 1.635 10 30 DDEEHM Cc1n[nH]cc1S(=O)(=O)[N-]c1ccc(C)c(C#CCN)c1 ZINC000109436255 194262315 /nfs/dbraw/zinc/26/23/15/194262315.db2.gz QRJXYYKABZFQFN-UHFFFAOYSA-N -1 3 304.375 1.138 10 30 DDEEHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N[C@H]2C[C@@H]2C)ccc1F ZINC000171050934 407580958 /nfs/dbraw/zinc/58/09/58/407580958.db2.gz VBIIVVDCICLIJO-CABZTGNLSA-N -1 3 312.366 1.428 10 30 DDEEHM CC[C@H](C#N)S(=O)(=O)[N-]c1cc2c(cc1N)OCCCO2 ZINC000088467954 185251898 /nfs/dbraw/zinc/25/18/98/185251898.db2.gz MUQPIMCLJDMBPO-SECBINFHSA-N -1 3 311.363 1.474 10 30 DDEEHM Cc1cnccc1[N-]S(=O)(=O)c1cccc(C#CCO)c1 ZINC000111044197 194386473 /nfs/dbraw/zinc/38/64/73/194386473.db2.gz LZFFRDJJAIXEOG-UHFFFAOYSA-N -1 3 302.355 1.535 10 30 DDEEHM CCC[C@@H]([N-]S(=O)(=O)CCCC#N)C(=O)OC(C)(C)C ZINC000162075049 408666604 /nfs/dbraw/zinc/66/66/04/408666604.db2.gz RNZFLUAQIYLBMU-LLVKDONJSA-N -1 3 304.412 1.720 10 30 DDEEHM CN(C)c1nc([C@H]2CCN(c3ccncc3C#N)C2)cc(=O)[n-]1 ZINC000864311678 706127382 /nfs/dbraw/zinc/12/73/82/706127382.db2.gz AYYQYQCHWROVNE-NSHDSACASA-N -1 3 310.361 1.509 10 30 DDEEHM C=CCNC(=O)CN1CCc2[n-]c(=NC(=O)OCC)sc2C1 ZINC000090494857 185299078 /nfs/dbraw/zinc/29/90/78/185299078.db2.gz QYOHPIILMFFEPW-UHFFFAOYSA-N -1 3 324.406 1.372 10 30 DDEEHM N#Cc1cccc(C(=O)Nc2cccc3c(=O)[nH][n-]c(=O)c23)c1 ZINC000072678881 191213354 /nfs/dbraw/zinc/21/33/54/191213354.db2.gz WNABOYQMOPBIPH-UHFFFAOYSA-N -1 3 306.281 1.753 10 30 DDEEHM N#Cc1cccc(C(=O)Nc2cccc3c(=O)[n-][nH]c(=O)c23)c1 ZINC000072678881 191213356 /nfs/dbraw/zinc/21/33/56/191213356.db2.gz WNABOYQMOPBIPH-UHFFFAOYSA-N -1 3 306.281 1.753 10 30 DDEEHM O=c1[n-]nc(SCc2ccc(C#CCO)cc2)n1C1CC1 ZINC000061606889 184177911 /nfs/dbraw/zinc/17/79/11/184177911.db2.gz KNPQEMMRGCTNII-UHFFFAOYSA-N -1 3 301.371 1.542 10 30 DDEEHM C=CCNC(=O)[C@@H](C)CS(=O)(=O)[N-]c1cccc(OC)c1 ZINC000062062077 184203802 /nfs/dbraw/zinc/20/38/02/184203802.db2.gz CKWZIVZBEMRAJU-NSHDSACASA-N -1 3 312.391 1.375 10 30 DDEEHM CC/C(=C\C(CNC(=O)c1cccnc1)=N/[O-])[C@H](C)[N+](=O)[O-] ZINC000013902530 406869172 /nfs/dbraw/zinc/86/91/72/406869172.db2.gz KIWSYRHAAPLJFJ-ZDFILVDTSA-N -1 3 306.322 1.643 10 30 DDEEHM CC/C(=C/C(CNC(=O)c1cccnc1)=N\[O-])[C@@H](C)[N+](=O)[O-] ZINC000083434074 192370742 /nfs/dbraw/zinc/37/07/42/192370742.db2.gz KIWSYRHAAPLJFJ-AAQZBMJLSA-N -1 3 306.322 1.643 10 30 DDEEHM NCC#Cc1ccc(S(=O)(=O)[N-]c2cnoc2)c(Cl)c1 ZINC000061685865 184182117 /nfs/dbraw/zinc/18/21/17/184182117.db2.gz LFWGXQITPYSLAW-UHFFFAOYSA-N -1 3 311.750 1.439 10 30 DDEEHM CC[C@H](C#N)S(=O)(=O)[N-]c1cc(C#CCN)ccc1Cl ZINC000088485877 185253240 /nfs/dbraw/zinc/25/32/40/185253240.db2.gz SHIRJTKVCBXNBU-LLVKDONJSA-N -1 3 311.794 1.694 10 30 DDEEHM CN(C)c1nc([C@@H]2CCN(c3cccnc3C#N)C2)cc(=O)[n-]1 ZINC000864312837 706128386 /nfs/dbraw/zinc/12/83/86/706128386.db2.gz MJMJZKNEKRJZBR-LLVKDONJSA-N -1 3 310.361 1.509 10 30 DDEEHM CNc1nc(C[N-]S(=O)(=O)c2ccccc2C#N)cs1 ZINC000074803029 191363423 /nfs/dbraw/zinc/36/34/23/191363423.db2.gz DFLNAYGLHQBQRG-UHFFFAOYSA-N -1 3 308.388 1.535 10 30 DDEEHM C#CC[N-]S(=O)(=O)c1cc(Cl)cc(N)c1Br ZINC000061881986 184191867 /nfs/dbraw/zinc/19/18/67/184191867.db2.gz VYLXZQPOLHYYFK-UHFFFAOYSA-N -1 3 323.599 1.596 10 30 DDEEHM COc1cc(Br)cc(/C=N/NS(C)(=O)=O)c1[O-] ZINC000005526589 181253968 /nfs/dbraw/zinc/25/39/68/181253968.db2.gz KCNWFCKTEVBVBJ-VZUCSPMQSA-N -1 3 323.168 1.046 10 30 DDEEHM CN(c1cccc(C#N)c1)S(=O)(=O)c1ccc([O-])c(N)c1 ZINC000061979705 184199608 /nfs/dbraw/zinc/19/96/08/184199608.db2.gz IKQZVGKCFOQYIY-UHFFFAOYSA-N -1 3 303.343 1.671 10 30 DDEEHM N#Cc1ccc(S(=O)(=O)[N-][C@H]2CCCCC[C@H]2O)s1 ZINC000230344824 163346903 /nfs/dbraw/zinc/34/69/03/163346903.db2.gz LHJFEXAUOXDYQL-WDEREUQCSA-N -1 3 300.405 1.592 10 30 DDEEHM COc1ccc(C=NNc2nnc(SCC#N)[n-]2)cc1OC ZINC000006246892 523450182 /nfs/dbraw/zinc/45/01/82/523450182.db2.gz RIPVLZBUKVWGRJ-OVCLIPMQSA-N -1 3 318.362 1.884 10 30 DDEEHM COc1ccc(C=[NH+][N-]c2nnc(SCC#N)[n-]2)cc1OC ZINC000006246892 523450189 /nfs/dbraw/zinc/45/01/89/523450189.db2.gz RIPVLZBUKVWGRJ-OVCLIPMQSA-N -1 3 318.362 1.884 10 30 DDEEHM CC[C@@H](C#N)S(=O)(=O)[N-]c1ccc(C#CCCO)cc1C ZINC000088477920 185252516 /nfs/dbraw/zinc/25/25/16/185252516.db2.gz ALIBRZIASWITKO-AWEZNQCLSA-N -1 3 306.387 1.773 10 30 DDEEHM N#Cc1cc(F)ccc1S(=O)(=O)[N-][C@H](CO)c1ccccc1 ZINC000158456149 408338505 /nfs/dbraw/zinc/33/85/05/408338505.db2.gz RCJAKZPGBMGTSQ-CQSZACIVSA-N -1 3 320.345 1.709 10 30 DDEEHM N#Cc1ccc(S(=O)(=O)[N-]C[C@@H]2CCCC[C@@H]2O)s1 ZINC000230341463 163347610 /nfs/dbraw/zinc/34/76/10/163347610.db2.gz DBRSNNLPUYCBNS-ONGXEEELSA-N -1 3 300.405 1.449 10 30 DDEEHM Cc1ncc(C[N-]S(=O)(=O)c2ccc(N)cc2C#N)s1 ZINC000040997335 183155301 /nfs/dbraw/zinc/15/53/01/183155301.db2.gz QPFFCSIPZUOGQM-UHFFFAOYSA-N -1 3 308.388 1.384 10 30 DDEEHM CC(C#N)S(=O)(=O)c1cc(C(=O)[O-])ccc1Br ZINC000043517960 183369274 /nfs/dbraw/zinc/36/92/74/183369274.db2.gz RNJWSNGAXRBKHH-ZCFIWIBFSA-N -1 3 318.148 1.833 10 30 DDEEHM CC(C#N)S(=O)(=O)c1cc(C(=O)[O-])ccc1Br ZINC000043517958 183369704 /nfs/dbraw/zinc/36/97/04/183369704.db2.gz RNJWSNGAXRBKHH-LURJTMIESA-N -1 3 318.148 1.833 10 30 DDEEHM C=CCNC(=O)[C@H](C)CS(=O)(=O)[N-]c1cccc(OC)c1 ZINC000062062079 184204016 /nfs/dbraw/zinc/20/40/16/184204016.db2.gz CKWZIVZBEMRAJU-LLVKDONJSA-N -1 3 312.391 1.375 10 30 DDEEHM COC(=O)[C@@H](NC(=O)CCCCCCC(=O)N[O-])C(C)C ZINC000013475077 406862631 /nfs/dbraw/zinc/86/26/31/406862631.db2.gz YHOQSESBJBOKTP-ZDUSSCGKSA-N -1 3 302.371 1.146 10 30 DDEEHM N#Cc1cc(F)ccc1S(=O)(=O)[N-][C@@H]1CCCn2ncnc21 ZINC000097020735 303184051 /nfs/dbraw/zinc/18/40/51/303184051.db2.gz TXEJJLABXPRPNY-LLVKDONJSA-N -1 3 321.337 1.102 10 30 DDEEHM N#CCS(=O)(=O)[N-]c1nc(-c2ccc(CN)s2)cs1 ZINC000088475472 185252631 /nfs/dbraw/zinc/25/26/31/185252631.db2.gz BWAFOTIMFPPIHS-UHFFFAOYSA-N -1 3 314.417 1.596 10 30 DDEEHM N#Cc1ccc(C[N-]S(=O)(=O)c2c[nH]c(=O)c(Cl)c2)cc1 ZINC000081676091 192311816 /nfs/dbraw/zinc/31/18/16/192311816.db2.gz MOLBVUKMPCZELO-UHFFFAOYSA-N -1 3 323.761 1.378 10 30 DDEEHM CC(C)C(=O)C[N-]S(=O)(=O)c1ccc(C#N)cc1Cl ZINC000120261908 195131094 /nfs/dbraw/zinc/13/10/94/195131094.db2.gz OMGLUDXITMSUMC-UHFFFAOYSA-N -1 3 300.767 1.715 10 30 DDEEHM CCn1cnc(S(=O)(=O)[N-]c2ccccc2C#CCN)c1 ZINC000092910714 185348669 /nfs/dbraw/zinc/34/86/69/185348669.db2.gz HGZOPJFKMBTYPQ-UHFFFAOYSA-N -1 3 304.375 1.014 10 30 DDEEHM NCC#Cc1cc(F)ccc1CSc1nc(N)cc(=O)[n-]1 ZINC000049612929 183748413 /nfs/dbraw/zinc/74/84/13/183748413.db2.gz LWXSNPAHTNLDDU-UHFFFAOYSA-N -1 3 304.350 1.094 10 30 DDEEHM N#Cc1ccc(Cl)cc1S(=O)(=O)[N-][C@@H]1CCCC[C@H]1O ZINC000052004815 183846843 /nfs/dbraw/zinc/84/68/43/183846843.db2.gz JKWDPPGYELQYOO-VXGBXAGGSA-N -1 3 314.794 1.793 10 30 DDEEHM NCC#Cc1cc(F)ccc1[N-]S(=O)(=O)C[C@H]1CCCO1 ZINC000063156754 184275080 /nfs/dbraw/zinc/27/50/80/184275080.db2.gz IOHFVBYXHGGUTQ-CYBMUJFWSA-N -1 3 312.366 1.057 10 30 DDEEHM C=CC[N-]S(=O)(=O)c1cc(N)cc(Br)c1F ZINC000083871858 192388039 /nfs/dbraw/zinc/38/80/39/192388039.db2.gz RXFWMGYJEWPWJO-UHFFFAOYSA-N -1 3 309.160 1.635 10 30 DDEEHM Cc1ccccc1S(=O)(=O)[N-]c1cccc(C#CCN)n1 ZINC000088716545 185263224 /nfs/dbraw/zinc/26/32/24/185263224.db2.gz YMIBGLCDMLJLPX-UHFFFAOYSA-N -1 3 301.371 1.501 10 30 DDEEHM CC(C)OCCS(=O)(=O)[N-]c1ccc(F)cc1C#CCN ZINC000093667279 193287179 /nfs/dbraw/zinc/28/71/79/193287179.db2.gz OAQRPXSCMOZIGU-UHFFFAOYSA-N -1 3 314.382 1.303 10 30 DDEEHM Cc1cc(C)n(-c2nnc(C)n2N=Cc2ccc(O)c([O-])c2)n1 ZINC000254836885 407467615 /nfs/dbraw/zinc/46/76/15/407467615.db2.gz QJJSORVGRQRNDN-UHFFFAOYSA-N -1 3 312.333 1.682 10 30 DDEEHM CC[C@@H](C#N)S(=O)(=O)[N-]c1ccc(N2CCNC2=O)cc1 ZINC000088474981 185252514 /nfs/dbraw/zinc/25/25/14/185252514.db2.gz FVAPNUSLJKAPLG-LBPRGKRZSA-N -1 3 308.363 1.260 10 30 DDEEHM Cn1cnc(S(=O)(=O)[N-]c2cc(C#CCN)ccc2Cl)c1 ZINC000061692092 184183320 /nfs/dbraw/zinc/18/33/20/184183320.db2.gz GJQNWCCDVMGYOK-UHFFFAOYSA-N -1 3 324.793 1.185 10 30 DDEEHM CCC1CCC(C#N)([N-]S(=O)(=O)C[C@@H]2CCCO2)CC1 ZINC000063155867 184274812 /nfs/dbraw/zinc/27/48/12/184274812.db2.gz WEXFAQAFSJWCSY-MOKVOYLWSA-N -1 3 300.424 1.947 10 30 DDEEHM C[N-]S(=O)(=O)c1ccc(CNc2cc(C#N)ccc2C)o1 ZINC000088540625 185255870 /nfs/dbraw/zinc/25/58/70/185255870.db2.gz DYAIBEXWRIGZTJ-UHFFFAOYSA-N -1 3 305.359 1.980 10 30 DDEEHM COCCSc1nnc([N-][NH+]=Cc2ccc(OC)cc2)[n-]1 ZINC000020227766 521780209 /nfs/dbraw/zinc/78/02/09/521780209.db2.gz MHTKQDGFHYNYAT-NTEUORMPSA-N -1 3 307.379 1.998 10 30 DDEEHM COCCSc1nnc(NN=Cc2ccc(OC)cc2)[n-]1 ZINC000020227766 521780222 /nfs/dbraw/zinc/78/02/22/521780222.db2.gz MHTKQDGFHYNYAT-NTEUORMPSA-N -1 3 307.379 1.998 10 30 DDEEHM N#Cc1cccc(C(=O)Nc2ccc([C@H]3NC(=O)[N-]C3=O)cc2)c1 ZINC000074793705 191361596 /nfs/dbraw/zinc/36/15/96/191361596.db2.gz ONLGPQQKRVEKJO-CQSZACIVSA-N -1 3 320.308 1.691 10 30 DDEEHM N#C[C@@H]1CCC[C@H]1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1F ZINC000061889895 184192392 /nfs/dbraw/zinc/19/23/92/184192392.db2.gz PLKKJRNVHZTRAI-GZMMTYOYSA-N -1 3 313.310 1.704 10 30 DDEEHM N#C[C@@H]([N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C1CC1 ZINC000079847864 191978373 /nfs/dbraw/zinc/97/83/73/191978373.db2.gz PETOWFVXRJFUHQ-SNVBAGLBSA-N -1 3 315.738 1.829 10 30 DDEEHM C=C(Br)CC1([C@H](C)CC)C(=O)[N-]C(=O)NC1=O ZINC000018167404 182095839 /nfs/dbraw/zinc/09/58/39/182095839.db2.gz FWZMBTIUIQUJFF-ZCFIWIBFSA-N -1 3 303.156 1.684 10 30 in-man DDEEHM NCC#Cc1cc(F)ccc1[N-]S(=O)(=O)C[C@@H]1CCCO1 ZINC000063156753 184275224 /nfs/dbraw/zinc/27/52/24/184275224.db2.gz IOHFVBYXHGGUTQ-ZDUSSCGKSA-N -1 3 312.366 1.057 10 30 DDEEHM Cc1ccc(C#CCO)cc1[N-]S(=O)(=O)C[C@@H]1CCCO1 ZINC000063156707 184275344 /nfs/dbraw/zinc/27/53/44/184275344.db2.gz HHGFWECOMCCQNJ-AWEZNQCLSA-N -1 3 309.387 1.260 10 30 DDEEHM CCCCCCCNS(=O)(=O)c1ccc2c(c1)C(=O)[N-]C2=O ZINC000226860228 222205455 /nfs/dbraw/zinc/20/54/55/222205455.db2.gz LLGGLDIRNZAPOP-UHFFFAOYSA-N -1 3 324.402 1.819 10 30 DDEEHM NCC#Cc1cccc(S(=O)(=O)[N-]c2ccc(F)cn2)c1 ZINC000088248772 185243420 /nfs/dbraw/zinc/24/34/20/185243420.db2.gz NYPWAXLTMNGXNV-UHFFFAOYSA-N -1 3 305.334 1.332 10 30 DDEEHM N#C[C@@H]1CCC[C@H]1[N-]S(=O)(=O)c1ccc(F)cc1[N+](=O)[O-] ZINC000061889617 184192475 /nfs/dbraw/zinc/19/24/75/184192475.db2.gz DXBAITFMFYUXFY-WCBMZHEXSA-N -1 3 313.310 1.704 10 30 DDEEHM CC/C(=C\C(CNC(=O)c1cccnc1)=N/[O-])[C@@H](C)[N+](=O)[O-] ZINC000013906759 406868506 /nfs/dbraw/zinc/86/85/06/406868506.db2.gz KIWSYRHAAPLJFJ-VMXGSPASSA-N -1 3 306.322 1.643 10 30 DDEEHM COc1ccc(OC)c(S(=O)(=O)[N-]N=C(C)c2ccco2)c1 ZINC000254499989 407466839 /nfs/dbraw/zinc/46/68/39/407466839.db2.gz QQTPEWJLALDJHT-UHFFFAOYSA-N -1 3 324.358 1.999 10 30 DDEEHM N#Cc1ccc(S(=O)(=O)[N-]CC2CC(O)C2)c(Cl)c1 ZINC000136230263 408088831 /nfs/dbraw/zinc/08/88/31/408088831.db2.gz NHMNJHRCPSHJCJ-UHFFFAOYSA-N -1 3 300.767 1.261 10 30 DDEEHM [O-]c1ccc(I)cc1C=Nc1nc[nH]n1 ZINC000584636266 337376415 /nfs/dbraw/zinc/37/64/15/337376415.db2.gz LGKVBMMBMYXZPC-NYYWCZLTSA-N -1 3 314.086 1.866 10 30 DDEEHM Cc1noc([N-]S(=O)(=O)c2ccccc2C#CCN)c1C ZINC000088246023 185243534 /nfs/dbraw/zinc/24/35/34/185243534.db2.gz MGIALQQMCCZCJS-UHFFFAOYSA-N -1 3 305.359 1.402 10 30 DDEEHM CC[C@H](C#N)S(=O)(=O)[N-]c1sc2c(c1C#N)CCNC2 ZINC000088475546 185252561 /nfs/dbraw/zinc/25/25/61/185252561.db2.gz GBVOCVAGEGUPQI-MRVPVSSYSA-N -1 3 310.404 1.309 10 30 DDEEHM C#CC[N-]S(=O)(=O)c1cc(N)cc(Br)c1F ZINC000083871856 192388210 /nfs/dbraw/zinc/38/82/10/192388210.db2.gz GRJYRRSXQSYVFG-UHFFFAOYSA-N -1 3 307.144 1.082 10 30 DDEEHM CC(C#N)S(=O)(=O)c1ccc(Br)c(C(=O)[O-])c1 ZINC000043517893 183369550 /nfs/dbraw/zinc/36/95/50/183369550.db2.gz IQZLEKCFWFQDAI-LURJTMIESA-N -1 3 318.148 1.833 10 30 DDEEHM N#Cc1cc(F)ccc1S(=O)(=O)[N-][C@H]1CCCC[C@H]1CO ZINC000133985726 196352192 /nfs/dbraw/zinc/35/21/92/196352192.db2.gz IBRVTDHIASTCSK-GWCFXTLKSA-N -1 3 312.366 1.527 10 30 DDEEHM NCC#Cc1ccc([N-]S(=O)(=O)c2cccnc2)cc1F ZINC000088083315 185239226 /nfs/dbraw/zinc/23/92/26/185239226.db2.gz VVGUBNVQAZVXSG-UHFFFAOYSA-N -1 3 305.334 1.332 10 30 DDEEHM CC[C@H](C#N)S(=O)(=O)[N-]c1ccc(C#CCCO)cc1C ZINC000088477921 185252466 /nfs/dbraw/zinc/25/24/66/185252466.db2.gz ALIBRZIASWITKO-CQSZACIVSA-N -1 3 306.387 1.773 10 30 DDEEHM CCC1CCC(C#N)([N-]S(=O)(=O)C[C@H]2CCCO2)CC1 ZINC000063155868 184274928 /nfs/dbraw/zinc/27/49/28/184274928.db2.gz WEXFAQAFSJWCSY-ROKHWSDSSA-N -1 3 300.424 1.947 10 30 DDEEHM CCN(CC)c1ccc(C=Nc2c(N)nc(N)[n-]c2=O)cc1 ZINC000584655349 422301213 /nfs/dbraw/zinc/30/12/13/422301213.db2.gz JUOBZFQEHPEVPR-GIJQJNRQSA-N -1 3 300.366 1.943 10 30 DDEEHM CCN1CC[C@H]([N-]S(=O)(=O)c2cc(C#N)ccc2Cl)C1 ZINC000356408868 266155726 /nfs/dbraw/zinc/15/57/26/266155726.db2.gz OIYXPIQZWHDXEH-NSHDSACASA-N -1 3 313.810 1.584 10 30 DDEEHM CC[C@H](C#N)S(=O)(=O)[N-]c1cc(C#CCN)ccc1OC ZINC000088485791 185253256 /nfs/dbraw/zinc/25/32/56/185253256.db2.gz VKNXMAMZNCNEHC-GFCCVEGCSA-N -1 3 307.375 1.049 10 30 DDEEHM Cc1c(F)cc(C#N)cc1[N-]S(=O)(=O)c1ccc(=O)[nH]c1 ZINC000040828395 183138173 /nfs/dbraw/zinc/13/81/73/183138173.db2.gz QDBZHORRXVHKMP-UHFFFAOYSA-N -1 3 307.306 1.495 10 30 DDEEHM Cc1ccc(C#N)c(N2CC[C@@H](c3cc(=O)[n-]c(N(C)C)n3)C2)n1 ZINC000864313895 706129030 /nfs/dbraw/zinc/12/90/30/706129030.db2.gz ZMOWLRDHQPWUAE-CYBMUJFWSA-N -1 3 324.388 1.817 10 30 DDEEHM [NH3+]CC#Cc1cc([N-]S(=O)(=O)c2c[n-]cn2)ccc1Cl ZINC000094671797 193391791 /nfs/dbraw/zinc/39/17/91/193391791.db2.gz JZSCTAWOBLDPOW-UHFFFAOYSA-N -1 3 310.766 1.174 10 30 DDEEHM NCC#Cc1cc([N-]S(=O)(=O)c2c[nH]cn2)ccc1Cl ZINC000094671797 193391792 /nfs/dbraw/zinc/39/17/92/193391792.db2.gz JZSCTAWOBLDPOW-UHFFFAOYSA-N -1 3 310.766 1.174 10 30 DDEEHM Cc1nc(S(=O)(=O)[N-]c2ccc(Cl)c(C#CCN)c2)c[nH]1 ZINC000094671816 193391809 /nfs/dbraw/zinc/39/18/09/193391809.db2.gz NWMWZLMPWKDEPN-UHFFFAOYSA-N -1 3 324.793 1.483 10 30 DDEEHM N#Cc1ccc(S(=O)(=O)[N-][C@@H]2CCCCC[C@@H]2O)s1 ZINC000230344818 163347208 /nfs/dbraw/zinc/34/72/08/163347208.db2.gz LHJFEXAUOXDYQL-MNOVXSKESA-N -1 3 300.405 1.592 10 30 DDEEHM CC[C@H](C#N)S(=O)(=O)[N-]c1cc(C#CCCO)ccc1C ZINC000088477934 185252495 /nfs/dbraw/zinc/25/24/95/185252495.db2.gz CDJYRQQWQWOYCR-CQSZACIVSA-N -1 3 306.387 1.773 10 30 DDEEHM COc1ccc(-c2cc(C(=O)NC(C)(C)C#N)[n-]c(=O)n2)cc1 ZINC000062284132 184228089 /nfs/dbraw/zinc/22/80/89/184228089.db2.gz FFJDMLHKZVCXAS-UHFFFAOYSA-N -1 3 312.329 1.477 10 30 DDEEHM CCN1CC[C@H]([N-]S(=O)(=O)c2ccc(C#N)cc2Cl)C1 ZINC000355614448 266154512 /nfs/dbraw/zinc/15/45/12/266154512.db2.gz FXEONBHHQINTKR-NSHDSACASA-N -1 3 313.810 1.584 10 30 DDEEHM CN(C)c1nc([C@@H]2CCN(c3cnccc3C#N)C2)cc(=O)[n-]1 ZINC000864312750 706128422 /nfs/dbraw/zinc/12/84/22/706128422.db2.gz LFPNYDHQFAGIOT-GFCCVEGCSA-N -1 3 310.361 1.509 10 30 DDEEHM CCn1cnc(S(=O)(=O)[N-]c2ccc(C#CCN)cc2)c1 ZINC000092910715 185348537 /nfs/dbraw/zinc/34/85/37/185348537.db2.gz ALBAJYSEIDRFPB-UHFFFAOYSA-N -1 3 304.375 1.014 10 30 DDEEHM Cc1nnc(=O)[n-]c1NN=Cc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000005646376 181268014 /nfs/dbraw/zinc/26/80/14/181268014.db2.gz XYVJDNQZTDSRIR-WLRTZDKTSA-N -1 3 308.685 1.481 10 30 DDEEHM N#C[C@]1([N-]S(=O)(=O)c2ccc(Cl)nc2)CCSC1 ZINC000040691380 183118685 /nfs/dbraw/zinc/11/86/85/183118685.db2.gz HMTYQSIJXPRQKM-SNVBAGLBSA-N -1 3 303.796 1.413 10 30 DDEEHM COCCS(=O)(=O)[N-]c1cc(C#CCO)ccc1Cl ZINC000061691829 184182741 /nfs/dbraw/zinc/18/27/41/184182741.db2.gz BYQJQRVTFXMVMU-UHFFFAOYSA-N -1 3 303.767 1.072 10 30 DDEEHM C[C@@H]1OCC[C@@H]1[N-]S(=O)(=O)c1cc(C#N)ccc1Cl ZINC000149809639 408193178 /nfs/dbraw/zinc/19/31/78/408193178.db2.gz NQAJTMPOLYMHSL-KWQFWETISA-N -1 3 300.767 1.667 10 30 DDEEHM Cc1cnn(CC[N-]S(=O)(=O)c2cc(C#N)ccc2Cl)c1 ZINC000184752117 408683844 /nfs/dbraw/zinc/68/38/44/408683844.db2.gz KBUCALKBHFJTMZ-UHFFFAOYSA-N -1 3 324.793 1.695 10 30 DDEEHM CC[C@H](C#N)S(=O)(=O)[N-]c1ccc(N2CCNC2=O)cc1 ZINC000088474982 185252600 /nfs/dbraw/zinc/25/26/00/185252600.db2.gz FVAPNUSLJKAPLG-GFCCVEGCSA-N -1 3 308.363 1.260 10 30 DDEEHM Cc1cc([N-]S(=O)(=O)c2ccc(C#CCN)cc2)ccn1 ZINC000092366006 185314087 /nfs/dbraw/zinc/31/40/87/185314087.db2.gz FGXAUDDELFJYAB-UHFFFAOYSA-N -1 3 301.371 1.501 10 30 DDEEHM N#Cc1cccc(C(=O)Nc2ccc([C@@H]3NC(=O)[N-]C3=O)cc2)c1 ZINC000074793708 191361973 /nfs/dbraw/zinc/36/19/73/191361973.db2.gz ONLGPQQKRVEKJO-AWEZNQCLSA-N -1 3 320.308 1.691 10 30 DDEEHM Cc1ncccc1[N-]S(=O)(=O)c1ccc(C#CCN)cc1 ZINC000091497963 193065077 /nfs/dbraw/zinc/06/50/77/193065077.db2.gz IUGOMKZVQPULFI-UHFFFAOYSA-N -1 3 301.371 1.501 10 30 DDEEHM CC[C@H](C#N)[N-]S(=O)(=O)c1c(C)csc1C(=O)OC ZINC000191091711 222095661 /nfs/dbraw/zinc/09/56/61/222095661.db2.gz HPZHLJHBCBSSMR-MRVPVSSYSA-N -1 3 302.377 1.424 10 30 DDEEHM Cc1csc([C@@H](C)[N-]S(=O)(=O)c2ccc(N)cc2C#N)n1 ZINC000080259451 192018402 /nfs/dbraw/zinc/01/84/02/192018402.db2.gz GHSFOUFGBCAGPR-SECBINFHSA-N -1 3 322.415 1.945 10 30 DDEEHM N#Cc1ccc(NC(=O)[C@H](N)CC(=O)[O-])cc1C(F)(F)F ZINC000088191429 185241149 /nfs/dbraw/zinc/24/11/49/185241149.db2.gz CNSDSLMUPCHXJB-SECBINFHSA-N -1 3 301.224 1.318 10 30 DDEEHM COC(=O)[C@]([O-])(CC(=O)Nc1ccc(C#N)cc1)C(F)(F)F ZINC000004893705 181169214 /nfs/dbraw/zinc/16/92/14/181169214.db2.gz KIWCVPZMUOIACK-GFCCVEGCSA-N -1 3 316.235 1.353 10 30 DDEEHM N#C[C@@H]1CCC[C@@H]1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1F ZINC000061889782 184192590 /nfs/dbraw/zinc/19/25/90/184192590.db2.gz AFTALHDHYMPUHO-KWQFWETISA-N -1 3 313.310 1.704 10 30 DDEEHM CC(C)N1C[C@@H](C(=O)Nc2nnc(-c3ccccn3)[n-]2)CC1=O ZINC000053526824 407169533 /nfs/dbraw/zinc/16/95/33/407169533.db2.gz JGHBYKFSNJSWOP-JTQLQIEISA-N -1 3 314.349 1.712 10 30 DDEEHM CC(C)N1C[C@@H](C(=O)Nc2nc(-c3ccccn3)n[n-]2)CC1=O ZINC000053526824 407169536 /nfs/dbraw/zinc/16/95/36/407169536.db2.gz JGHBYKFSNJSWOP-JTQLQIEISA-N -1 3 314.349 1.712 10 30 DDEEHM CC(C)N1C[C@@H](C(=O)Nc2n[n-]c(-c3ccccn3)n2)CC1=O ZINC000053526824 407169539 /nfs/dbraw/zinc/16/95/39/407169539.db2.gz JGHBYKFSNJSWOP-JTQLQIEISA-N -1 3 314.349 1.712 10 30 DDEEHM C[C@H]([N-]S(=O)(=O)c1ccc(N)cc1C#N)c1nccs1 ZINC000080257900 192017736 /nfs/dbraw/zinc/01/77/36/192017736.db2.gz NQTKIHBJXAZBJY-QMMMGPOBSA-N -1 3 308.388 1.636 10 30 DDEEHM N#C[C@]1([N-]S(=O)(=O)c2cccnc2Cl)CCSC1 ZINC000040691405 183118468 /nfs/dbraw/zinc/11/84/68/183118468.db2.gz YXUKVBGVHOKKAL-SNVBAGLBSA-N -1 3 303.796 1.413 10 30 DDEEHM N#C[C@H]1CCC[C@H]1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1F ZINC000061889893 184192564 /nfs/dbraw/zinc/19/25/64/184192564.db2.gz PLKKJRNVHZTRAI-LDYMZIIASA-N -1 3 313.310 1.704 10 30 DDEEHM NNC(=S)NC=CC([O-])(C(F)(F)Cl)C(F)(F)Cl ZINC000100357454 257232260 /nfs/dbraw/zinc/23/22/60/257232260.db2.gz UGZDNTMXESDINT-JLZUIIAYSA-N -1 3 316.107 1.590 10 30 DDEEHM COc1ccc(OC)c(S(=O)(=O)[N-]N=Cc2ccco2)c1 ZINC000254478570 407465143 /nfs/dbraw/zinc/46/51/43/407465143.db2.gz KBQQSUYDZFHLGV-UHFFFAOYSA-N -1 3 310.331 1.609 10 30 DDEEHM N#Cc1cc(F)ccc1S(=O)(=O)[N-][C@@H]1CCCC[C@@H]1CO ZINC000133985103 196351607 /nfs/dbraw/zinc/35/16/07/196351607.db2.gz IBRVTDHIASTCSK-ZWNOBZJWSA-N -1 3 312.366 1.527 10 30 DDEEHM CC(C)N1C[C@H](C(=O)Nc2nnc(-c3ccccn3)[n-]2)CC1=O ZINC000053526820 407169946 /nfs/dbraw/zinc/16/99/46/407169946.db2.gz JGHBYKFSNJSWOP-SNVBAGLBSA-N -1 3 314.349 1.712 10 30 DDEEHM CC(C)N1C[C@H](C(=O)Nc2nc(-c3ccccn3)n[n-]2)CC1=O ZINC000053526820 407169949 /nfs/dbraw/zinc/16/99/49/407169949.db2.gz JGHBYKFSNJSWOP-SNVBAGLBSA-N -1 3 314.349 1.712 10 30 DDEEHM CC(C)N1C[C@H](C(=O)Nc2n[n-]c(-c3ccccn3)n2)CC1=O ZINC000053526820 407169950 /nfs/dbraw/zinc/16/99/50/407169950.db2.gz JGHBYKFSNJSWOP-SNVBAGLBSA-N -1 3 314.349 1.712 10 30 DDEEHM Cc1cnccc1[N-]S(=O)(=O)c1ccc(C#CCN)cc1 ZINC000111044212 194386678 /nfs/dbraw/zinc/38/66/78/194386678.db2.gz HBLHURQHKSAQRP-UHFFFAOYSA-N -1 3 301.371 1.501 10 30 DDEEHM CCc1nc(C2([N-]S(=O)(=O)CCCC#N)CCCC2)no1 ZINC000177606374 408668522 /nfs/dbraw/zinc/66/85/22/408668522.db2.gz MBSQDEVDYAHEKF-UHFFFAOYSA-N -1 3 312.395 1.624 10 30 DDEEHM C[C@@H]([N-]S(=O)(=O)c1ccc(N)cc1C#N)c1nccs1 ZINC000080257905 192018103 /nfs/dbraw/zinc/01/81/03/192018103.db2.gz NQTKIHBJXAZBJY-MRVPVSSYSA-N -1 3 308.388 1.636 10 30 DDEEHM CCOc1ccc(C(=O)[N-]c2ccc([N+](=O)[O-])cc2C#N)nn1 ZINC000061978215 184199096 /nfs/dbraw/zinc/19/90/96/184199096.db2.gz NEAIPLAFIGDLND-UHFFFAOYSA-N -1 3 313.273 1.907 10 30 DDEEHM CCOC(=O)c1cc(CCCN(C)C)c2[n-]n(C)cc-2c1=O ZINC000211830681 490696324 /nfs/dbraw/zinc/69/63/24/490696324.db2.gz LWBHCKQEWNUUIZ-LLVKDONJSA-N -1 3 305.378 1.531 10 30 DDEEHM Cc1cc([N-]S(=O)(=O)c2cccc(C#CCO)c2)ccn1 ZINC000092365998 185314082 /nfs/dbraw/zinc/31/40/82/185314082.db2.gz DDKNKLHOVVCBKO-UHFFFAOYSA-N -1 3 302.355 1.535 10 30 DDEEHM O=c1[n-]nc(SCc2ccccc2C#CCO)n1C1CC1 ZINC000061606886 184178160 /nfs/dbraw/zinc/17/81/60/184178160.db2.gz GPNCMKJXBFIWGA-UHFFFAOYSA-N -1 3 301.371 1.542 10 30 DDEEHM Cc1cnn(CC[N-]S(=O)(=O)c2ccc(F)cc2C#N)c1 ZINC000157706188 248309842 /nfs/dbraw/zinc/30/98/42/248309842.db2.gz DTFXPPGBFYCTKN-UHFFFAOYSA-N -1 3 308.338 1.181 10 30 DDEEHM NNC(=S)NC=CC([O-])(C(F)(F)Cl)C(F)(F)Cl ZINC000100357451 257232278 /nfs/dbraw/zinc/23/22/78/257232278.db2.gz UGZDNTMXESDINT-VVHNFQOZSA-N -1 3 316.107 1.590 10 30 DDEEHM CCc1ccc(S(=O)(=O)NN=Cc2cccc(O)c2[O-])cc1 ZINC000254762938 407467094 /nfs/dbraw/zinc/46/70/94/407467094.db2.gz FLJJEOZUNKWGQA-UHFFFAOYSA-N -1 3 320.370 1.973 10 30 DDEEHM C=CCNC(=S)N=NCc1cc([O-])c(OC)cc1[N+](=O)[O-] ZINC000082375375 185177686 /nfs/dbraw/zinc/17/76/86/185177686.db2.gz WYAPTBOMWPWFHB-VGOFMYFVSA-N -1 3 310.335 1.704 10 30 DDEEHM COC(=O)c1sccc1S(=O)(=O)[N-]/N=C/c1ccccc1 ZINC000038817710 183010110 /nfs/dbraw/zinc/01/01/10/183010110.db2.gz VWVLBVQZEWFMDE-NTEUORMPSA-N -1 3 324.383 1.847 10 30 DDEEHM N#Cc1cc(F)c(N2CC[C@@H](c3cc(=O)[n-]c(N)n3)C2)c(F)c1 ZINC000600878955 422413842 /nfs/dbraw/zinc/41/38/42/422413842.db2.gz HCHMZWXQZQVREV-SECBINFHSA-N -1 3 317.299 1.908 10 30 DDEEHM CCOC(=O)c1cc(CCCN(C)C)c2[n-]n(C)cc-2c1=O ZINC000211830613 490696580 /nfs/dbraw/zinc/69/65/80/490696580.db2.gz LWBHCKQEWNUUIZ-NSHDSACASA-N -1 3 305.378 1.531 10 30 DDEEHM CC(C)C(=O)C[N-]S(=O)(=O)c1cc(C#N)ccc1Cl ZINC000130623667 535372204 /nfs/dbraw/zinc/37/22/04/535372204.db2.gz BGSGKALWRKANBO-UHFFFAOYSA-N -1 3 300.767 1.715 10 30 DDEEHM C#CCC[N-]S(=O)(=O)c1cc(N)c(F)cc1Br ZINC000088628572 185260148 /nfs/dbraw/zinc/26/01/48/185260148.db2.gz YMJDMUGNYHRNKB-UHFFFAOYSA-N -1 3 321.171 1.472 10 30 DDEEHM C=CCN(Cc1cccs1)C(=O)CN(C)C[C@H](C)C(=O)[O-] ZINC000042706934 183299812 /nfs/dbraw/zinc/29/98/12/183299812.db2.gz CJIKIFCPXXGEDV-LBPRGKRZSA-N -1 3 310.419 1.915 10 30 DDEEHM COC(=O)CCCS(=O)(=O)[N-]c1cc(C#N)cc(F)c1C ZINC000049062758 183708542 /nfs/dbraw/zinc/70/85/42/183708542.db2.gz PRBFADHXSIHROE-UHFFFAOYSA-N -1 3 314.338 1.701 10 30 DDEEHM NCC#Cc1cc(F)cc(F)c1S(=O)(=O)[N-]c1cnoc1 ZINC000061685867 184182236 /nfs/dbraw/zinc/18/22/36/184182236.db2.gz XLXDMCGZZNAVHO-UHFFFAOYSA-N -1 3 313.285 1.064 10 30 DDEEHM O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1ccccc1[O-])C31CC1 ZINC000000267366 406636187 /nfs/dbraw/zinc/63/61/87/406636187.db2.gz AARNCCBGUCFTLL-DRGSZDLRSA-N -1 3 308.337 1.923 10 30 DDEEHM CCC[C@H](COC)[N-]S(=O)(=O)c1cccc(F)c1C#N ZINC000083757336 192381553 /nfs/dbraw/zinc/38/15/53/192381553.db2.gz YZCNJUWWKQOTEX-SNVBAGLBSA-N -1 3 300.355 1.791 10 30 DDEEHM N#CC1([N-]S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CCC1 ZINC000040691346 183118496 /nfs/dbraw/zinc/11/84/96/183118496.db2.gz FPGOHSGDOQUEKN-UHFFFAOYSA-N -1 3 315.738 1.973 10 30 DDEEHM CC(C)C[C@@H](CO)[N-]S(=O)(=O)c1cc(Cl)ccc1C#N ZINC000040794728 183134336 /nfs/dbraw/zinc/13/43/36/183134336.db2.gz COBBEUITLJHYMP-LBPRGKRZSA-N -1 3 316.810 1.897 10 30 DDEEHM Cc1ccc([N-]S(=O)(=O)C[C@H]2CCCO2)c(C#CCO)c1 ZINC000063156704 184275373 /nfs/dbraw/zinc/27/53/73/184275373.db2.gz YQKSHGWCXSLYQS-CQSZACIVSA-N -1 3 309.387 1.260 10 30 DDEEHM CCOCCS(=O)(=O)[N-]c1ccc(C)cc1C#CCCO ZINC000063154414 184274170 /nfs/dbraw/zinc/27/41/70/184274170.db2.gz SUZBINDUTQSKGI-UHFFFAOYSA-N -1 3 311.403 1.507 10 30 DDEEHM O=c1cc(N=Cc2cc(Br)ccc2[O-])[nH]c(=O)[nH]1 ZINC000000341517 406641834 /nfs/dbraw/zinc/64/18/34/406641834.db2.gz WAXLTXIRNLJSJK-WLRTZDKTSA-N -1 3 310.107 1.282 10 30 DDEEHM N#C[C@H]1CCC[C@H]1[N-]S(=O)(=O)c1ccc(F)cc1[N+](=O)[O-] ZINC000061889615 184192515 /nfs/dbraw/zinc/19/25/15/184192515.db2.gz DXBAITFMFYUXFY-PSASIEDQSA-N -1 3 313.310 1.704 10 30 DDEEHM CCOCCS(=O)(=O)[N-]c1cc(C#CCO)ccc1Cl ZINC000063154438 184274371 /nfs/dbraw/zinc/27/43/71/184274371.db2.gz IVZUBPRZKHJVIG-UHFFFAOYSA-N -1 3 317.794 1.462 10 30 DDEEHM CC[C@H](C#N)[N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000040363601 183057168 /nfs/dbraw/zinc/05/71/68/183057168.db2.gz POGCCIOKDDCFLE-SSDOTTSWSA-N -1 3 303.727 1.829 10 30 DDEEHM O=S(=O)(C[C@@H]1CCCO1)[N-]c1ccc(C#CCO)c(F)c1 ZINC000088083129 185238974 /nfs/dbraw/zinc/23/89/74/185238974.db2.gz FYKDQTKCQLYLQY-ZDUSSCGKSA-N -1 3 313.350 1.090 10 30 DDEEHM NCC#Cc1ccccc1S(=O)(=O)[N-]c1ccc(F)cn1 ZINC000088248773 185243635 /nfs/dbraw/zinc/24/36/35/185243635.db2.gz PPVBPQPPQDNWNX-UHFFFAOYSA-N -1 3 305.334 1.332 10 30 DDEEHM N#C[C@H]([N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C1CC1 ZINC000079847863 191978333 /nfs/dbraw/zinc/97/83/33/191978333.db2.gz PETOWFVXRJFUHQ-JTQLQIEISA-N -1 3 315.738 1.829 10 30 DDEEHM CC[C@@H](C#N)S(=O)(=O)[N-]c1ccc(Cl)c(C#CCN)c1 ZINC000094671793 193391655 /nfs/dbraw/zinc/39/16/55/193391655.db2.gz WJUBXKKEEIIPLI-LBPRGKRZSA-N -1 3 311.794 1.694 10 30 DDEEHM C#CC[N-]S(=O)(=O)c1cc(N)c(F)cc1Br ZINC000083999705 192394864 /nfs/dbraw/zinc/39/48/64/192394864.db2.gz ABXQXUKRACNNFS-UHFFFAOYSA-N -1 3 307.144 1.082 10 30 DDEEHM COc1ccc(OC)c(S(=O)(=O)[N-]N=Cc2ccc[nH]2)c1 ZINC000254876404 407466130 /nfs/dbraw/zinc/46/61/30/407466130.db2.gz KOBLJISSLVKECY-UHFFFAOYSA-N -1 3 309.347 1.344 10 30 DDEEHM CCOC(=O)CC[N-]S(=O)(=O)c1cc(Cl)ccc1C#N ZINC000041684540 183217268 /nfs/dbraw/zinc/21/72/68/183217268.db2.gz SQNLLPCEYVZAAZ-UHFFFAOYSA-N -1 3 316.766 1.443 10 30 DDEEHM Cc1ccc([N-]S(=O)(=O)c2cccnc2)cc1C#CCN ZINC000109436217 194262443 /nfs/dbraw/zinc/26/24/43/194262443.db2.gz XSHJSUGYWDCEMO-UHFFFAOYSA-N -1 3 301.371 1.501 10 30 DDEEHM CN(C)c1nc([C@H]2CCN(c3cnccc3C#N)C2)cc(=O)[n-]1 ZINC000864312752 706128258 /nfs/dbraw/zinc/12/82/58/706128258.db2.gz LFPNYDHQFAGIOT-LBPRGKRZSA-N -1 3 310.361 1.509 10 30 DDEEHM NCC#Cc1ccc([N-]S(=O)(=O)c2ccccc2)cc1F ZINC000088083298 185239200 /nfs/dbraw/zinc/23/92/00/185239200.db2.gz YHEBRZSGAVEVAO-UHFFFAOYSA-N -1 3 304.346 1.937 10 30 DDEEHM C=CCNC(=O)N1CCc2[n-]c(=NC(=O)OCC)sc2C1 ZINC000090495104 185299056 /nfs/dbraw/zinc/29/90/56/185299056.db2.gz ARLMEJSUQSETLL-UHFFFAOYSA-N -1 3 310.379 1.965 10 30 DDEEHM COCCCS(=O)(=O)[N-]c1sc2c(c1C#N)CCNC2 ZINC000071236823 190947232 /nfs/dbraw/zinc/94/72/32/190947232.db2.gz MXQKWCTVCAQGCN-UHFFFAOYSA-N -1 3 315.420 1.044 10 30 DDEEHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N[C@H]2C[C@H]2C)ccc1F ZINC000171050928 407580687 /nfs/dbraw/zinc/58/06/87/407580687.db2.gz VBIIVVDCICLIJO-SKDRFNHKSA-N -1 3 312.366 1.428 10 30 DDEEHM CC(C)C[C@H](CO)[N-]S(=O)(=O)c1cc(Cl)ccc1C#N ZINC000040794730 183134427 /nfs/dbraw/zinc/13/44/27/183134427.db2.gz COBBEUITLJHYMP-GFCCVEGCSA-N -1 3 316.810 1.897 10 30 DDEEHM C[C@H](CC#N)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000050391553 183784467 /nfs/dbraw/zinc/78/44/67/183784467.db2.gz YMUSVQNWLSTOMO-SSDOTTSWSA-N -1 3 303.727 1.829 10 30 DDEEHM O=C1[N-]C(=O)c2cc(-c3ccc(/C=N/n4cnnc4)o3)ccc21 ZINC000000034104 406616113 /nfs/dbraw/zinc/61/61/13/406616113.db2.gz PRGYNMDSBGZCOQ-NGYBGAFCSA-N -1 3 307.269 1.304 10 30 DDEEHM Cc1nc2n(n1)CCC[C@H]2[N-]S(=O)(=O)c1ccccc1C#N ZINC000125861281 407399502 /nfs/dbraw/zinc/39/95/02/407399502.db2.gz IUNSUPKAJFRGBB-GFCCVEGCSA-N -1 3 317.374 1.272 10 30 DDEEHM CCOCCS(=O)(=O)[N-]c1cc(C#CCCO)ccc1C ZINC000063154416 184274312 /nfs/dbraw/zinc/27/43/12/184274312.db2.gz QAIHRSFYCHCKSL-UHFFFAOYSA-N -1 3 311.403 1.507 10 30 DDEEHM NC(=O)CSc1nc(N=NC=CCc2ccccc2)n[n-]1 ZINC000254758612 407468172 /nfs/dbraw/zinc/46/81/72/407468172.db2.gz JXYKTINGVLWOCR-QBDRWNCESA-N -1 3 302.363 1.493 10 30 DDEEHM N#Cc1cc(F)ccc1S(=O)(=O)[N-][C@H]1CCCC[C@@H]1CO ZINC000133985275 196351146 /nfs/dbraw/zinc/35/11/46/196351146.db2.gz IBRVTDHIASTCSK-MFKMUULPSA-N -1 3 312.366 1.527 10 30 DDEEHM Cc1nc(N2CC[C@H](c3cc(=O)[n-]c(N(C)C)n3)C2)ccc1C#N ZINC000864311503 706127480 /nfs/dbraw/zinc/12/74/80/706127480.db2.gz ACNGHSNMDGPCQA-ZDUSSCGKSA-N -1 3 324.388 1.817 10 30 DDEEHM C#CCC[N-]S(=O)(=O)c1cc(N)cc(Br)c1F ZINC000088357438 185246688 /nfs/dbraw/zinc/24/66/88/185246688.db2.gz MNNNRNMFXMYTRL-UHFFFAOYSA-N -1 3 321.171 1.472 10 30 DDEEHM Cc1nc(S(=O)(=O)[N-]c2cc(C#CCN)ccc2Cl)c[nH]1 ZINC000070420695 190888596 /nfs/dbraw/zinc/88/85/96/190888596.db2.gz FTRJBGXXNPEKSS-UHFFFAOYSA-N -1 3 324.793 1.483 10 30 DDEEHM COc1ccc(C#CCN)cc1[N-]S(=O)(=O)CC(C)(C)C ZINC000080192951 192011492 /nfs/dbraw/zinc/01/14/92/192011492.db2.gz UHHMBKDTDHPJLN-UHFFFAOYSA-N -1 3 310.419 1.793 10 30 DDEEHM NC(=O)CSc1nnc([N-][NH+]=Cc2c[nH]c3ccccc23)[n-]1 ZINC000006341871 181332185 /nfs/dbraw/zinc/33/21/85/181332185.db2.gz GHPXNCZZGRKDQZ-OMCISZLKSA-N -1 3 315.362 1.309 10 30 DDEEHM NC(=O)CSc1nnc(NN=Cc2c[nH]c3ccccc23)[n-]1 ZINC000006341871 181332188 /nfs/dbraw/zinc/33/21/88/181332188.db2.gz GHPXNCZZGRKDQZ-OMCISZLKSA-N -1 3 315.362 1.309 10 30 DDEEHM Cc1noc([N-]S(=O)(=O)c2ccc(C#CCN)cc2)c1C ZINC000088246025 185243646 /nfs/dbraw/zinc/24/36/46/185243646.db2.gz NGYIIBSSCSLVRA-UHFFFAOYSA-N -1 3 305.359 1.402 10 30 DDEEHM CCOc1cc(CN=Nc2nnc(CC)n2N)cc(Cl)c1[O-] ZINC000254770129 407466004 /nfs/dbraw/zinc/46/60/04/407466004.db2.gz YKKBWMISAMXGRZ-UHFFFAOYSA-N -1 3 324.772 1.758 10 30 DDEEHM C[C@@H]1O[C@H]2OC(=O)O[C@H]2C2=C1C(=O)c1c([O-])cccc1C2=O ZINC000004216679 278064894 /nfs/dbraw/zinc/06/48/94/278064894.db2.gz MCSWCIQAECMQGP-XRDMCUQDSA-N -1 3 302.238 1.348 10 30 in-man DDEEHM N#Cc1ccc(Cn2cnc([N-]C(=O)c3cscn3)n2)cc1 ZINC000084404923 483995720 /nfs/dbraw/zinc/99/57/20/483995720.db2.gz VQUSMKIYYQVRII-UHFFFAOYSA-N -1 3 310.342 1.907 10 30 DDEEHM