smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCn1c(NN=Cc2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C ZINC000003893126 204113499 /nfs/dbraw/zinc/11/34/99/204113499.db2.gz KKNHPBHJPYRDTC-GIJQJNRQSA-N 0 1 360.805 1.553 50 30 FDEAMN O=C(Nc1nc(-c2ccccn2)n[nH]1)[C@H]1CC(=O)N(CC(F)(F)F)C1 ZINC000048237637 221002369 /nfs/dbraw/zinc/00/23/69/221002369.db2.gz ANWJGDLMRNTMMY-QMMMGPOBSA-N 0 1 354.292 1.866 50 30 FDEAMN C[C@H]1CN(c2ccc(C#N)cc2)C(=O)CN1C(=O)c1ccc2[nH]nnc2c1 ZINC000082107354 132194839 /nfs/dbraw/zinc/19/48/39/132194839.db2.gz SNZQMBMURXNKFN-LBPRGKRZSA-N 0 1 360.377 1.707 50 30 FDEAMN C[C@@H]1CN(c2ccc(C#N)cc2)C(=O)CN1C(=O)c1ccc2[nH]nnc2c1 ZINC000082107353 132195073 /nfs/dbraw/zinc/19/50/73/132195073.db2.gz SNZQMBMURXNKFN-GFCCVEGCSA-N 0 1 360.377 1.707 50 30 FDEAMN C=CCC[C@H](O)CN1CCN(Cc2nc(C(=O)NCCC)co2)CC1 ZINC000034677285 518727590 /nfs/dbraw/zinc/72/75/90/518727590.db2.gz UFCXFBPWIGQFSX-HNNXBMFYSA-N 0 1 350.463 1.259 50 30 FDEAMN C=CC[N@@H+]1C[C@@H]2CN(S(=O)(=O)c3cccc(C)c3)C[C@]2(C(=O)[O-])C1 ZINC000091781485 524783152 /nfs/dbraw/zinc/78/31/52/524783152.db2.gz JEVPKTCCJXCICU-RHSMWYFYSA-N 0 1 350.440 1.188 50 30 FDEAMN C=CCN1CC[C@@]2(CN(C(=O)Cc3cccnc3)CCN2C)CCC1=O ZINC000091932169 524813836 /nfs/dbraw/zinc/81/38/36/524813836.db2.gz RFALFBRGZAMLHL-HXUWFJFHSA-N 0 1 356.470 1.335 50 30 FDEAMN CCCCN1CCn2nc(CNS(=O)(=O)c3ccc(C#N)cc3)cc2C1 ZINC000299770192 571318820 /nfs/dbraw/zinc/31/88/20/571318820.db2.gz QEOIIYTYYUAOOA-UHFFFAOYSA-N 0 1 373.482 1.849 50 30 FDEAMN NC(=S)C(=NNc1c(Cl)cccc1Cl)C(=O)N1CCOCC1 ZINC000254288467 571319042 /nfs/dbraw/zinc/31/90/42/571319042.db2.gz BSHOSVFPFCLHJW-UHFFFAOYSA-N 0 1 361.254 1.906 50 30 FDEAMN N#CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F ZINC000006658666 204259836 /nfs/dbraw/zinc/25/98/36/204259836.db2.gz GUPZKKGCESETDN-AMHNQIPVSA-N 0 1 353.400 1.341 50 30 FDEAMN N#CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F ZINC000006658667 204260095 /nfs/dbraw/zinc/26/00/95/204260095.db2.gz GUPZKKGCESETDN-QPEQGOCJSA-N 0 1 353.400 1.341 50 30 FDEAMN N#CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 ZINC000009487619 204370698 /nfs/dbraw/zinc/37/06/98/204370698.db2.gz WQXHAVTUEONYMW-AMHNQIPVSA-N 0 1 369.855 1.855 50 30 FDEAMN C=CCN1C(=O)/C(=C/c2cc([N+](=O)[O-])cc(OC)c2O)C(=O)NC1=S ZINC000004690314 518308217 /nfs/dbraw/zinc/30/82/17/518308217.db2.gz LQMMJMSICKBWOF-UXBLZVDNSA-N 0 1 363.351 1.122 50 30 FDEAMN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccco1 ZINC000013693332 518666741 /nfs/dbraw/zinc/66/67/41/518666741.db2.gz RRHWPSSBSGVDFG-MRXNPFEDSA-N 0 1 372.425 1.770 50 30 FDEAMN CC(C)N1CCO[C@@H](CC(=O)N2CCN(c3ccccc3C#N)C(=O)C2)C1 ZINC000082083884 519685002 /nfs/dbraw/zinc/68/50/02/519685002.db2.gz SBFPSTKXPGAQGI-KRWDZBQOSA-N 0 1 370.453 1.233 50 30 FDEAMN Cc1c(C#N)c(=O)[nH]cc1C(=O)N1CCC[C@H](C(=O)c2nccn2C)C1 ZINC000077340528 523302345 /nfs/dbraw/zinc/30/23/45/523302345.db2.gz IOSUIXTXAVKDKZ-LBPRGKRZSA-N 0 1 353.382 1.436 50 30 FDEAMN C=CCN(C)C(=O)c1cccc(S(=O)(=O)N[C@H](C)CN2CCCC2)c1 ZINC000097522597 525186947 /nfs/dbraw/zinc/18/69/47/525186947.db2.gz RPGQFAABYWLKKH-OAHLLOKOSA-N 0 1 365.499 1.707 50 30 FDEAMN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1cccnc1 ZINC000102742539 525302470 /nfs/dbraw/zinc/30/24/70/525302470.db2.gz ZXEQHZDPLZNAQQ-UYTDBDHRSA-N 0 1 369.425 1.405 50 30 FDEAMN N#Cc1ccc(-c2cccc(C(=O)N3CCN(Cc4nnc[nH]4)CC3)c2)cn1 ZINC000426740386 538127335 /nfs/dbraw/zinc/12/73/35/538127335.db2.gz GSFYDFJEUGPCOF-UHFFFAOYSA-N 0 1 373.420 1.696 50 30 FDEAMN O=C(Nc1cn(Cc2ccccc2)nn1)N1CCN(C[C@H]2CCOC2)CC1 ZINC000328728135 792894996 /nfs/dbraw/zinc/89/49/96/792894996.db2.gz DPTHATGNRJRZTB-QGZVFWFLSA-N 0 1 370.457 1.526 50 30 FDEAMN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccco1 ZINC000013691906 206304405 /nfs/dbraw/zinc/30/44/05/206304405.db2.gz LQFNDMKCNNSUNX-HNNXBMFYSA-N 0 1 358.398 1.759 50 30 FDEAMN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccncc1 ZINC000013730313 206305436 /nfs/dbraw/zinc/30/54/36/206305436.db2.gz RZGYANADFPQEJP-INIZCTEOSA-N 0 1 369.425 1.561 50 30 FDEAMN N#CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1 ZINC000006658825 204259963 /nfs/dbraw/zinc/25/99/63/204259963.db2.gz SEFDCUBOWXFRQR-OFXSGMSSSA-N 0 1 363.464 1.240 50 30 FDEAMN C=CCN(CC=C)C(=O)COC(=O)c1ccccc1NS(C)(=O)=O ZINC000005573809 518348705 /nfs/dbraw/zinc/34/87/05/518348705.db2.gz KHOYGTAIOXFWFA-UHFFFAOYSA-N 0 1 352.412 1.416 50 30 FDEAMN C=CCN1C(=O)NC(=O)C(=C(CC)Nc2ccc(NC(C)=O)cc2)C1=O ZINC000009016164 518495734 /nfs/dbraw/zinc/49/57/34/518495734.db2.gz YPKYNCIVXZIIEK-CCEZHUSRSA-N 0 1 356.382 1.985 50 30 FDEAMN CCCc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C=NN1CC[NH+](C)CC1 ZINC000019706498 518827453 /nfs/dbraw/zinc/82/74/53/518827453.db2.gz HAIAAMJTFCGJAG-CPNJWEJPSA-N 0 1 372.429 1.608 50 30 FDEAMN CN(CCO)Cc1nnc(C2CCN(Cc3ccccc3C#N)CC2)n1C ZINC000077489432 523361527 /nfs/dbraw/zinc/36/15/27/523361527.db2.gz YVKMPHBPDOSECS-UHFFFAOYSA-N 0 1 368.485 1.490 50 30 FDEAMN Cn1cc(CN2CCC(c3nnc(Cn4ccnc4)n3C)CC2)cc1C#N ZINC000092022711 524830216 /nfs/dbraw/zinc/83/02/16/524830216.db2.gz UBXLYNKKLCJWFB-UHFFFAOYSA-N 0 1 364.457 1.650 50 30 FDEAMN C[C@H](CNC(=O)N1CCC(C#N)(c2ccccc2)CC1)N1CCN(C)CC1 ZINC000584893262 551566033 /nfs/dbraw/zinc/56/60/33/551566033.db2.gz AONDWZCKGXYKMH-GOSISDBHSA-N 0 1 369.513 1.889 50 30 FDEAMN NC(=O)C1CCN(C=Nc2nc3ccccc3nc2N2CCOCC2)CC1 ZINC000254712019 1011696313 /nfs/dbraw/zinc/69/63/13/1011696313.db2.gz XPJPRVYEZLJPBO-UHFFFAOYSA-N 0 1 368.441 1.324 50 30 FDEAMN C=CCN1CC2(CCC1=O)CCN(C[C@@H]1CCCS(=O)(=O)C1)CC2 ZINC000092028853 203804817 /nfs/dbraw/zinc/80/48/17/203804817.db2.gz BAOUCICDVKBBBS-INIZCTEOSA-N 0 1 354.516 1.702 50 30 FDEAMN COc1cc(C=NN2C(=S)N=NC2c2cc(C)n[nH]2)cc(OC)c1O ZINC000005456581 204209696 /nfs/dbraw/zinc/20/96/96/204209696.db2.gz BLBIRQAGVGRVEH-FRKPEAEDSA-N 0 1 360.399 1.870 50 30 FDEAMN N#Cc1ccccc1S(=O)(=O)Nc1ccc(CS(N)(=O)=O)cc1 ZINC000012741004 206295349 /nfs/dbraw/zinc/29/53/49/206295349.db2.gz UPRXGPYQKPTATO-UHFFFAOYSA-N 0 1 351.409 1.148 50 30 FDEAMN C#C[C@@](C)(CC)OC[C@H](O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000022918262 206395192 /nfs/dbraw/zinc/39/51/92/206395192.db2.gz HJEOOMUVEKUXHJ-NQIIRXRSSA-N 0 1 374.481 1.712 50 30 FDEAMN C=C(C)Cn1c(NN=Cc2ccccc2O)nc2c1c(=O)n(C)c(=O)n2C ZINC000006262252 518638279 /nfs/dbraw/zinc/63/82/79/518638279.db2.gz VCWLSNGOCIKZEP-DJKKODMXSA-N 0 1 368.397 1.161 50 30 FDEAMN C=CCC[C@H](O)CN1CCN(Cc2nc(C(=O)NCC(C)C)co2)CC1 ZINC000034677025 518728531 /nfs/dbraw/zinc/72/85/31/518728531.db2.gz MBKVZNYPNMMJTD-INIZCTEOSA-N 0 1 364.490 1.505 50 30 FDEAMN C=CCN1CC[C@]2(CN(C(=O)CCc3ccco3)CCN2C)CCC1=O ZINC000091706534 518868325 /nfs/dbraw/zinc/86/83/25/518868325.db2.gz KIPMMDXCSATJGJ-FQEVSTJZSA-N 0 1 359.470 1.924 50 30 FDEAMN N#Cc1ccc(C(=O)N(CCC(=O)N2CCNCC2)C[C@@H]2CCCO2)cc1 ZINC000021534832 518876167 /nfs/dbraw/zinc/87/61/67/518876167.db2.gz WPHLVAQQCJHXOA-SFHVURJKSA-N 0 1 370.453 1.001 50 30 FDEAMN COc1cc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCO)ccc1O ZINC000102605096 570834237 /nfs/dbraw/zinc/83/42/37/570834237.db2.gz ZGPVMANZMHWDFP-GROYHEBESA-N 0 1 369.373 1.815 50 30 FDEAMN N#Cc1cc2n(n1)CCN(C(=O)NC[C@H](c1ccco1)N1CCCC1)C2 ZINC000426538616 571322193 /nfs/dbraw/zinc/32/21/93/571322193.db2.gz QWDQZFFBDMOAQU-MRXNPFEDSA-N 0 1 354.414 1.710 50 30 FDEAMN COCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCCCC1 ZINC000002284676 132383075 /nfs/dbraw/zinc/38/30/75/132383075.db2.gz SQKZWDHHMTTWGW-CQSZACIVSA-N 0 1 353.426 1.990 50 30 FDEAMN OCCN1CCN(CC#CCC(O)(c2ccccc2)c2ccccc2)CC1 ZINC000022027476 263385249 /nfs/dbraw/zinc/38/52/49/263385249.db2.gz BJUUNEFSQJXZKX-UHFFFAOYSA-N 0 1 364.489 1.926 50 30 FDEAMN C=CCN1C(=O)NC(=O)C(=C(CC)NCc2ccc3c(c2)OCO3)C1=O ZINC000006365256 518370110 /nfs/dbraw/zinc/37/01/10/518370110.db2.gz GEMPHMUNWALJEZ-NTCAYCPXSA-N 0 1 357.366 1.433 50 30 FDEAMN C=CCC[C@H](O)CN1CCN(Cc2nc(C(=O)NCC3CC3)co2)CC1 ZINC000034677422 518727607 /nfs/dbraw/zinc/72/76/07/518727607.db2.gz MOWVDHVAVTYHLT-INIZCTEOSA-N 0 1 362.474 1.259 50 30 FDEAMN C=CCn1nc(C(=O)[O-])c2c1CC[C@H]([NH+]1CCN(C(=O)C(C)(C)C)CC1)C2 ZINC000067688678 523544779 /nfs/dbraw/zinc/54/47/79/523544779.db2.gz XKQKWKPZDHCCQL-AWEZNQCLSA-N 0 1 374.485 1.815 50 30 FDEAMN C=CCN1CC[C@@]2(CN(CC(=O)Nc3ccccc3)CCN2C)CCC1=O ZINC000107403788 525885530 /nfs/dbraw/zinc/88/55/30/525885530.db2.gz SJYMCCJHLFSXEB-OAQYLSRUSA-N 0 1 370.497 1.810 50 30 FDEAMN CCOC(=O)CON=C(C(=O)N1[C@H](C)C[C@H]2CCCC[C@@H]21)c1cc[nH]n1 ZINC000606442935 554066982 /nfs/dbraw/zinc/06/69/82/554066982.db2.gz NUGZKKCNCJXWNI-NFAWXSAZSA-N 0 1 362.430 1.873 50 30 FDEAMN COCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCCC1 ZINC000002305050 204032743 /nfs/dbraw/zinc/03/27/43/204032743.db2.gz PMOODWWXPZUASR-CQSZACIVSA-N 0 1 353.426 1.990 50 30 FDEAMN CCCn1c(NN=Cc2ccccc2Cl)nc2c1c(=O)[nH]c(=O)n2C ZINC000004730489 204159138 /nfs/dbraw/zinc/15/91/38/204159138.db2.gz FHLYBZIAWIKURB-GIJQJNRQSA-N 0 1 360.805 1.933 50 30 FDEAMN N#Cc1ccc(COCC2CCN(CC(=O)N3CCOCC3)CC2)cc1 ZINC000075156594 205034706 /nfs/dbraw/zinc/03/47/06/205034706.db2.gz SEVCQJRJQMRJQK-UHFFFAOYSA-N 0 1 357.454 1.646 50 30 FDEAMN Cc1cc(-n2cccn2)ccc1CN1CCN(c2ncc(C#N)c(N)n2)CC1 ZINC000065398662 205346276 /nfs/dbraw/zinc/34/62/76/205346276.db2.gz ZHYANWFALNSKIP-UHFFFAOYSA-N 0 1 374.452 1.747 50 30 FDEAMN CCc1nc(SCC(=O)Nc2cc(OC)ccc2OC)[nH]c(=O)c1C#N ZINC000005238927 206192656 /nfs/dbraw/zinc/19/26/56/206192656.db2.gz COYOQQRLNHDBTB-UHFFFAOYSA-N 0 1 374.422 1.952 50 30 FDEAMN COc1cc(C=Nn2c(=O)c(C)n[nH]c2=S)cc(Br)c1O ZINC000008228479 518463415 /nfs/dbraw/zinc/46/34/15/518463415.db2.gz NPDCGZUXSNDHNC-LHHJGKSTSA-N 0 1 371.216 1.968 50 30 FDEAMN CC(C)(C)OC(=O)N1CCN(CC(=O)Nc2cc(C#N)ccc2O)C(=O)C1 ZINC000072311690 522212453 /nfs/dbraw/zinc/21/24/53/522212453.db2.gz ABYFIRAMMYWWEE-UHFFFAOYSA-N 0 1 374.397 1.282 50 30 FDEAMN N#Cc1cccc(N2CC[C@@H]3[C@@H](CCC(=O)N3CCc3cnc[nH]3)C2)n1 ZINC000072468775 522291348 /nfs/dbraw/zinc/29/13/48/522291348.db2.gz WEYUVXGHBIPHSL-WMLDXEAASA-N 0 1 350.426 1.736 50 30 FDEAMN C=CCN1C[C@@]2(C(=O)[O-])C[N@@H+](Cc3ccc(OC)c(C)c3OC)C[C@H]2C1=O ZINC000077504054 523363558 /nfs/dbraw/zinc/36/35/58/523363558.db2.gz XXDIGBWGYBFXGY-YWZLYKJASA-N 0 1 374.437 1.543 50 30 FDEAMN CCC[C@H]1CN(Cc2ccc(C#N)cc2)C[C@@H]1NS(=O)(=O)N(C)C ZINC000091756381 524776227 /nfs/dbraw/zinc/77/62/27/524776227.db2.gz YWGAAMALTVBGCI-IRXDYDNUSA-N 0 1 350.488 1.555 50 30 FDEAMN COc1cccc2c1OC[C@H](CNC(=O)c1cc(C#N)c(=O)[nH]c1C)C2 ZINC000095353813 525029536 /nfs/dbraw/zinc/02/95/36/525029536.db2.gz IMYBQCNXPSAKPA-LBPRGKRZSA-N 0 1 353.378 1.957 50 30 FDEAMN C=CCN1C(=O)NC(=O)C(=C2C[C@@H](c3ccc4c(c3)OCO4)NN2)C1=O ZINC000009109571 518498125 /nfs/dbraw/zinc/49/81/25/518498125.db2.gz YKIDQVAQNALUTO-SFEFGNTJSA-N 0 1 356.338 1.313 50 30 FDEAMN COCC(=O)N1CCc2[nH]cnc2C12CCN(Cc1c[nH]c(C#N)c1)CC2 ZINC000091595699 524737141 /nfs/dbraw/zinc/73/71/41/524737141.db2.gz GPYICKLBYIMXOJ-UHFFFAOYSA-N 0 1 368.441 1.132 50 30 FDEAMN 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