smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C1CCC(C[N-]S(=O)(=O)c2ncn(C)c2Cl)CC1 ZINC000724445414 777308365 /nfs/dbraw/zinc/30/83/65/777308365.db2.gz WTNWXUMGXPCESK-UHFFFAOYSA-N -1 1 303.815 2.098 10 30 DEEEMM N#Cc1cc(N)ccc1[N-]S(=O)(=O)CCc1ccccc1 ZINC000149298967 186049034 /nfs/dbraw/zinc/04/90/34/186049034.db2.gz YHJAMGWNVZHCBG-UHFFFAOYSA-N -1 1 301.371 2.125 10 30 DEEEMM Cc1cc(S(=O)(=O)[N-]c2cccc(C#N)c2)cc(N)c1F ZINC000164456322 186159460 /nfs/dbraw/zinc/15/94/60/186159460.db2.gz BLAVQWDSCQBAIE-UHFFFAOYSA-N -1 1 305.334 2.389 10 30 DEEEMM Cc1ccc(S(=O)(=O)[N-]C(=O)N(C)Cc2ccccn2)cc1 ZINC000074903620 191384189 /nfs/dbraw/zinc/38/41/89/191384189.db2.gz JKVGANUMGZJVJX-UHFFFAOYSA-N -1 1 319.386 2.125 10 30 DEEEMM Cc1ccc(S(=O)(=O)N=C([O-])N(C)Cc2ccccn2)cc1 ZINC000074903620 191384192 /nfs/dbraw/zinc/38/41/92/191384192.db2.gz JKVGANUMGZJVJX-UHFFFAOYSA-N -1 1 319.386 2.125 10 30 DEEEMM Cc1ccc(C#N)cc1[N-]S(=O)(=O)c1cnc(N)c(Cl)c1 ZINC000081692540 192313187 /nfs/dbraw/zinc/31/31/87/192313187.db2.gz WXCROJXBWUDZLY-UHFFFAOYSA-N -1 1 322.777 2.298 10 30 DEEEMM Cc1cc(S(=O)(=O)[N-]c2ccc(N(C)C)nc2)ccc1C#N ZINC000387089253 356701177 /nfs/dbraw/zinc/70/11/77/356701177.db2.gz GRCSTNPRKVGXKO-UHFFFAOYSA-N -1 1 316.386 2.129 10 30 DEEEMM CCS(=O)(=O)[N-]C(=O)c1cccc2nc(C(F)(F)F)[nH]c21 ZINC000089195097 401938533 /nfs/dbraw/zinc/93/85/33/401938533.db2.gz VHUDEUGAAOUDKR-UHFFFAOYSA-N -1 1 321.280 2.236 10 30 DEEEMM N#Cc1ccc(C(=O)N2CC[C@]3(O)CCCC[C@@H]3C2)cc1[O-] ZINC000188682496 225030143 /nfs/dbraw/zinc/03/01/43/225030143.db2.gz WIYCTGNRQCAEQB-RHSMWYFYSA-N -1 1 300.358 2.031 10 30 DEEEMM CC(C)(C#N)N1CCN(C(=O)c2ccc(Cl)cc2[O-])CC1 ZINC000070139971 190862660 /nfs/dbraw/zinc/86/26/60/190862660.db2.gz MANSGHQBRYPEDF-UHFFFAOYSA-N -1 1 307.781 2.106 10 30 DEEEMM C=C(C)[C@H]1OCC[C@@H]1C[N-]S(=O)(=O)c1nc(C)c(C)s1 ZINC000578837445 356877157 /nfs/dbraw/zinc/87/71/57/356877157.db2.gz QPMUPSVTOXZZDR-VXGBXAGGSA-N -1 1 316.448 2.019 10 30 DEEEMM CCCc1cc(=O)[n-]c(S[C@H]2CC[C@](C#N)(NCC)C2)n1 ZINC000093806304 193308894 /nfs/dbraw/zinc/30/88/94/193308894.db2.gz IKPUCJPDNYOCIA-WFASDCNBSA-N -1 1 306.435 2.239 10 30 DEEEMM Cc1nc(Cl)sc1S(=O)(=O)[N-][C@@H]1CCC[C@H]1C#N ZINC000061890348 184193008 /nfs/dbraw/zinc/19/30/08/184193008.db2.gz FLUVSQUYCOCPSZ-JGVFFNPUSA-N -1 1 305.812 2.076 10 30 DEEEMM N#Cc1c(F)cccc1S(=O)(=O)[N-]c1c(N)cccc1F ZINC000132322253 196244934 /nfs/dbraw/zinc/24/49/34/196244934.db2.gz UYTCYTUEDFQWSP-UHFFFAOYSA-N -1 1 309.297 2.219 10 30 DEEEMM N#Cc1ccc(C(=O)N2CCO[C@H](c3cccc(O)c3)C2)cc1[O-] ZINC000188685797 225030006 /nfs/dbraw/zinc/03/00/06/225030006.db2.gz YQLASXBYZSCCMN-KRWDZBQOSA-N -1 1 324.336 2.183 10 30 DEEEMM N#C[C@H]1CCC[C@H]1[N-]S(=O)(=O)c1ccc(Br)o1 ZINC000408217504 227229787 /nfs/dbraw/zinc/22/97/87/227229787.db2.gz ZBJDGQXNMFLSJZ-HTQZYQBOSA-N -1 1 319.180 2.013 10 30 DEEEMM C=C[C@H](CC(=O)NC1(c2nn[n-]n2)CCCC1)c1ccccc1 ZINC000340172138 527576473 /nfs/dbraw/zinc/57/64/73/527576473.db2.gz YSDJGQJDFHABOK-CYBMUJFWSA-N -1 1 311.389 2.445 10 30 DEEEMM N#CC1c2cc(OCc3ccccc3)ccc2C(=O)N1CC(=O)[O-] ZINC000071682612 191006588 /nfs/dbraw/zinc/00/65/88/191006588.db2.gz HZWUJHMLLVOQNH-INIZCTEOSA-N -1 1 322.320 2.371 10 30 DEEEMM CC(C)c1c([O-])n(-c2cc(Cl)ccc2C#N)c(=O)[nH]c1=O ZINC000164401282 186158565 /nfs/dbraw/zinc/15/85/65/186158565.db2.gz DEZIQODZQKUPQH-LLVKDONJSA-N -1 1 305.721 2.067 10 30 DEEEMM C/C(=N/O)c1csc([N-]S(=O)(=O)c2ccc(C)cc2)n1 ZINC000080873397 192197422 /nfs/dbraw/zinc/19/74/22/192197422.db2.gz XONAISXOWQZZLO-ZROIWOOFSA-N -1 1 311.388 2.451 10 30 DEEEMM Cn1cc([C@@H](NC(=O)c2cc([O-])cc(C#N)c2)C(F)(F)F)cn1 ZINC000618541575 363520746 /nfs/dbraw/zinc/52/07/46/363520746.db2.gz BDBYKNPUOGBVSY-GFCCVEGCSA-N -1 1 324.262 2.031 10 30 DEEEMM C=CC(C)(C)CCNC(=O)Cc1c(C)nc2cc(=O)[n-]n2c1C ZINC000628316089 366808133 /nfs/dbraw/zinc/80/81/33/366808133.db2.gz IZSVQPWCBNZXBI-UHFFFAOYSA-N -1 1 316.405 2.313 10 30 DEEEMM CCCc1cc(=O)[n-]c(S[C@@H]2CCC[C@](C#N)(NC)C2)n1 ZINC000093746884 193299422 /nfs/dbraw/zinc/29/94/22/193299422.db2.gz QIXFSORNRQHLRZ-DOMZBBRYSA-N -1 1 306.435 2.239 10 30 DEEEMM CCCN[C@@]1(C#N)CCC[C@@H](Sc2nc(C)cc(=O)[n-]2)C1 ZINC000093746981 193300798 /nfs/dbraw/zinc/30/07/98/193300798.db2.gz JAOPPFFFLHGPDZ-DOMZBBRYSA-N -1 1 306.435 2.375 10 30 DEEEMM CC[C@](C)(C#N)[N-]S(=O)(=O)c1sccc1Br ZINC000042524377 183280049 /nfs/dbraw/zinc/28/00/49/183280049.db2.gz CZLJXLYKAMYRQI-SECBINFHSA-N -1 1 323.237 2.481 10 30 DEEEMM CC[C@H](C#N)N1CCN(C(=O)c2ccc(Cl)cc2[O-])CC1 ZINC000109446387 194263722 /nfs/dbraw/zinc/26/37/22/194263722.db2.gz HXKIDKCUILJUBQ-GFCCVEGCSA-N -1 1 307.781 2.106 10 30 DEEEMM N#Cc1ccc(S(=O)(=O)[N-]c2cc(F)cc(F)c2F)cn1 ZINC000122063278 195396068 /nfs/dbraw/zinc/39/60/68/195396068.db2.gz MEMFEFCRCCQMJT-UHFFFAOYSA-N -1 1 313.260 2.171 10 30 DEEEMM N#C[C@H]1CCC[C@@H]1[N-]S(=O)(=O)c1cc(F)c(F)cc1F ZINC000408340058 227232713 /nfs/dbraw/zinc/23/27/13/227232713.db2.gz UAXRERDYUNNXHS-HQJQHLMTSA-N -1 1 304.293 2.074 10 30 DEEEMM CCC1(CC)CN(C(=O)c2ccc(C#N)c([O-])c2)CC[S@@]1=O ZINC000188822832 521689981 /nfs/dbraw/zinc/68/99/81/521689981.db2.gz YZVPZBQQOOLWTJ-JOCHJYFZSA-N -1 1 320.414 2.027 10 30 DEEEMM C=CC[C@H](C(=O)N1CCC[C@@H](c2nn[n-]n2)C1)c1ccccc1 ZINC000372411219 527121509 /nfs/dbraw/zinc/12/15/09/527121509.db2.gz ZUWRIKMYFBFSEM-CABCVRRESA-N -1 1 311.389 2.266 10 30 DEEEMM N#CC1c2cccc(OCc3ccccc3)c2C(=O)N1CC(=O)[O-] ZINC000071682702 191006971 /nfs/dbraw/zinc/00/69/71/191006971.db2.gz KGVVMIIMXHNUGJ-CQSZACIVSA-N -1 1 322.320 2.371 10 30 DEEEMM C=CCC1(C(=O)N[C@H](C)c2n[n-]c(C(=O)OCC)n2)CCCC1 ZINC000603154373 360725814 /nfs/dbraw/zinc/72/58/14/360725814.db2.gz LZBYQHBHCHLJGC-LLVKDONJSA-N -1 1 320.393 2.295 10 30 DEEEMM C=CCC1(C(=O)N[C@H](C)c2nnc(C(=O)OCC)[n-]2)CCCC1 ZINC000603154373 360725817 /nfs/dbraw/zinc/72/58/17/360725817.db2.gz LZBYQHBHCHLJGC-LLVKDONJSA-N -1 1 320.393 2.295 10 30 DEEEMM C=CCC1(C(=O)N[C@H](C)c2nc(C(=O)OCC)n[n-]2)CCCC1 ZINC000603154373 360725820 /nfs/dbraw/zinc/72/58/20/360725820.db2.gz LZBYQHBHCHLJGC-LLVKDONJSA-N -1 1 320.393 2.295 10 30 DEEEMM Cc1ccc([N-]S(=O)(=O)c2ccccc2)cc1C#CCO ZINC000109435466 194263090 /nfs/dbraw/zinc/26/30/90/194263090.db2.gz FPJTVJWCCQIGMU-UHFFFAOYSA-N -1 1 301.367 2.140 10 30 DEEEMM Cc1cc([N-]S(=O)(=O)c2ccc(N)cc2C#N)ccc1F ZINC000061099171 184161645 /nfs/dbraw/zinc/16/16/45/184161645.db2.gz QUWCAEWDRSDUIG-UHFFFAOYSA-N -1 1 305.334 2.389 10 30 DEEEMM Cc1nc(Cl)sc1S(=O)(=O)[N-][C@H]1CCC[C@@H]1C#N ZINC000061890347 184193144 /nfs/dbraw/zinc/19/31/44/184193144.db2.gz FLUVSQUYCOCPSZ-SFYZADRCSA-N -1 1 305.812 2.076 10 30 DEEEMM N#Cc1ccc(C(=O)N2CCC[C@]3(CCCOC3)C2)cc1[O-] ZINC000408425297 405202859 /nfs/dbraw/zinc/20/28/59/405202859.db2.gz FLWVOLIBHXMKLG-KRWDZBQOSA-N -1 1 300.358 2.297 10 30 DEEEMM Cn1cc(C#N)cc1C([O-])=C(C#N)c1cnc2ccccc2n1 ZINC000190991304 225100390 /nfs/dbraw/zinc/10/03/90/225100390.db2.gz MCJDDQXATYILOH-GFCCVEGCSA-N -1 1 301.309 2.330 10 30 DEEEMM N#C[C@@H]1CCC[C@@H]1[N-]S(=O)(=O)c1c(F)cccc1Cl ZINC000408245604 227229498 /nfs/dbraw/zinc/22/94/98/227229498.db2.gz WSURFYRKIUVYOK-KWQFWETISA-N -1 1 302.758 2.450 10 30 DEEEMM Cc1cc([O-])c(C(=O)C=Cc2ccc([N+](=O)[O-])cc2C)c(=O)o1 ZINC000588450082 777213135 /nfs/dbraw/zinc/21/31/35/777213135.db2.gz OWCIURHRDVCVHD-VOKGJARPSA-N -1 1 315.281 2.131 10 30 DEEEMM C=C(C)C[C@H]([N-]S(=O)(=O)c1sccc1Cl)C(=O)OC ZINC000601501438 360055540 /nfs/dbraw/zinc/05/55/40/360055540.db2.gz NUWUWSQBIIKHEW-VIFPVBQESA-N -1 1 323.823 2.188 10 30 DEEEMM N#Cc1cc(C(F)(F)F)ccc1Sc1nc(N)cc(=O)[n-]1 ZINC000041027185 183157361 /nfs/dbraw/zinc/15/73/61/183157361.db2.gz QNHZDTUWPWJBBZ-UHFFFAOYSA-N -1 1 312.276 2.394 10 30 DEEEMM N#Cc1ccc(OCCNC(=O)c2c([O-])cccc2F)cc1 ZINC000126407365 401692729 /nfs/dbraw/zinc/69/27/29/401692729.db2.gz IRMDIJNJKPFLST-UHFFFAOYSA-N -1 1 300.289 2.212 10 30 DEEEMM CCC[C@H](NC(=O)c1ccc(C2(C#N)CC2)cc1)c1nn[n-]n1 ZINC000180553110 402619650 /nfs/dbraw/zinc/61/96/50/402619650.db2.gz LOQFLEIDCOMPOJ-ZDUSSCGKSA-N -1 1 310.361 2.026 10 30 DEEEMM N#Cc1cccnc1-n1cc(NC(=O)c2cc(F)ccc2[O-])cn1 ZINC000184280753 402832453 /nfs/dbraw/zinc/83/24/53/402832453.db2.gz YAZOPYRGQDDTCW-UHFFFAOYSA-N -1 1 323.287 2.236 10 30 DEEEMM C=C[C@@H]1OCC[C@H]1[N-]S(=O)(=O)c1c(F)cccc1Cl ZINC000565345136 406071822 /nfs/dbraw/zinc/07/18/22/406071822.db2.gz UVYPGUVNAOLRJW-MNOVXSKESA-N -1 1 305.758 2.101 10 30 DEEEMM C#CC[C@@H](Cc1ccccc1)NC(=O)C(=O)c1ccc([O-])cc1 ZINC000804453315 645773057 /nfs/dbraw/zinc/77/30/57/645773057.db2.gz DVSKKGSRTAHQMX-INIZCTEOSA-N -1 1 307.349 2.326 10 30 DEEEMM Cc1ccc2c([O-])c(C(=O)NCc3ccc(C#N)cc3)cnc2n1 ZINC000076873929 185047775 /nfs/dbraw/zinc/04/77/75/185047775.db2.gz CDSAUZUNYKAHII-UHFFFAOYSA-N -1 1 318.336 2.446 10 30 DEEEMM Cc1ccc2c(n1)[n-]cc(C(=O)NCc1ccc(C#N)cc1)c2=O ZINC000076873929 185047777 /nfs/dbraw/zinc/04/77/77/185047777.db2.gz CDSAUZUNYKAHII-UHFFFAOYSA-N -1 1 318.336 2.446 10 30 DEEEMM CCOc1cccc(CCNC(=O)c2ccc(C#N)c([O-])c2)n1 ZINC000615427418 362606926 /nfs/dbraw/zinc/60/69/26/362606926.db2.gz NVNVVZBSZQEKRN-UHFFFAOYSA-N -1 1 311.341 2.030 10 30 DEEEMM CCCCNC(=O)[N-]S(=O)(=O)c1ccc(OCC)cc1 ZINC000036395650 354165250 /nfs/dbraw/zinc/16/52/50/354165250.db2.gz MKFWMZSPCQOIRF-UHFFFAOYSA-N -1 1 300.380 2.078 10 30 DEEEMM CCCCNC([O-])=NS(=O)(=O)c1ccc(OCC)cc1 ZINC000036395650 354165253 /nfs/dbraw/zinc/16/52/53/354165253.db2.gz MKFWMZSPCQOIRF-UHFFFAOYSA-N -1 1 300.380 2.078 10 30 DEEEMM Cc1ccc(S(=O)(=O)[N-]C(=O)N2[C@H](C)OCC2(C)C)cc1 ZINC000074905342 191383890 /nfs/dbraw/zinc/38/38/90/191383890.db2.gz QUFXKKNQUFIUSQ-NSHDSACASA-N -1 1 312.391 2.055 10 30 DEEEMM Cc1ccc(S(=O)(=O)N=C([O-])N2[C@H](C)OCC2(C)C)cc1 ZINC000074905342 191383893 /nfs/dbraw/zinc/38/38/93/191383893.db2.gz QUFXKKNQUFIUSQ-NSHDSACASA-N -1 1 312.391 2.055 10 30 DEEEMM CC#CCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1 ZINC000158427542 197272183 /nfs/dbraw/zinc/27/21/83/197272183.db2.gz UVAZBXYLUAFYJK-UHFFFAOYSA-N -1 1 308.768 2.001 10 30 DEEEMM N#Cc1ccc(C(=O)N2CCC[C@@H]2[C@H]2CCCC[C@@H]2O)cc1[O-] ZINC000407963086 405077402 /nfs/dbraw/zinc/07/74/02/405077402.db2.gz OHUIMSANTPKPRB-OAGGEKHMSA-N -1 1 314.385 2.420 10 30 DEEEMM N#Cc1ccc(OC(F)F)c([O-])c1I ZINC000575661280 406816346 /nfs/dbraw/zinc/81/63/46/406816346.db2.gz CUQFPDBNHBHJLJ-UHFFFAOYSA-N -1 1 311.025 2.470 10 30 DEEEMM CCSc1cccc(Sc2nc(N)cc(=O)[n-]2)c1C#N ZINC000136993873 196559747 /nfs/dbraw/zinc/55/97/47/196559747.db2.gz FACGMUOQUCEWPV-UHFFFAOYSA-N -1 1 304.400 2.487 10 30 DEEEMM N#C[C@@H]1CCC[C@@H]1[N-]S(=O)(=O)c1cc(F)c(F)cc1F ZINC000408340051 227232019 /nfs/dbraw/zinc/23/20/19/227232019.db2.gz UAXRERDYUNNXHS-CPCISQLKSA-N -1 1 304.293 2.074 10 30 DEEEMM C=CCOc1ccc(/C=C/c2cc(=O)n3[n-]cnc3n2)cc1OC ZINC000339956168 526832814 /nfs/dbraw/zinc/83/28/14/526832814.db2.gz MHSORIAATLFPQU-GQCTYLIASA-N -1 1 324.340 2.161 10 30 DEEEMM C#CCO[N-]C(=O)CCc1cccc(F)c1Br ZINC000295914406 527069415 /nfs/dbraw/zinc/06/94/15/527069415.db2.gz DYFKPXAEWPFNCZ-UHFFFAOYSA-N -1 1 300.127 2.202 10 30 DEEEMM C#CCC(CC#C)C(=O)Nc1nc(Br)ccc1[O-] ZINC000807117360 645913786 /nfs/dbraw/zinc/91/37/86/645913786.db2.gz WHFZMKWGSRRJOI-UHFFFAOYSA-N -1 1 307.147 2.151 10 30 DEEEMM C=CCOCCCNC(=O)c1cc(Br)ccc1[O-] ZINC000618515021 363512897 /nfs/dbraw/zinc/51/28/97/363512897.db2.gz SOEZLEWUJLIIAP-UHFFFAOYSA-N -1 1 314.179 2.477 10 30 DEEEMM C=CC(C)(C)CC[N-]S(=O)(=O)c1ccc(C(=O)OCC)o1 ZINC000599359399 359475955 /nfs/dbraw/zinc/47/59/55/359475955.db2.gz AKLHLWZPISOEGO-UHFFFAOYSA-N -1 1 315.391 2.337 10 30 DEEEMM COC(=O)C[C@@H](NC(=O)c1ccc(C#N)c([O-])c1)c1ccccc1 ZINC000188235711 533612334 /nfs/dbraw/zinc/61/23/34/533612334.db2.gz FFIKMCOBLCPRCR-OAHLLOKOSA-N -1 1 324.336 2.298 10 30 DEEEMM CC[C@@H](C#N)S(=O)(=O)[N-]c1cccc(Br)c1O ZINC000133887718 196343897 /nfs/dbraw/zinc/34/38/97/196343897.db2.gz VYSFHNFXIUZUJA-ZETCQYMHSA-N -1 1 319.180 2.199 10 30 DEEEMM N#Cc1ccc(C(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)cc1[O-] ZINC000188682568 225029553 /nfs/dbraw/zinc/02/95/53/225029553.db2.gz WIYCTGNRQCAEQB-YOEHRIQHSA-N 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