smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1ccccc1N1CCN(CCCOc2ccc3c(c2)CCC(=O)N3)CC1 ZINC000033872449 132227697 /nfs/dbraw/zinc/22/76/97/132227697.db2.gz PSFSFRWKLXZAQY-UHFFFAOYSA-N 0 1 409.530 4.211 10 0 in-man HIAEMN COc1ccc(N(C(=O)c2ccco2)C2CCN(Cc3ccncc3)CC2)cc1OC ZINC000034682845 557384865 /nfs/dbraw/zinc/38/48/65/557384865.db2.gz LDBCMMBPLBLKCU-UHFFFAOYSA-N 0 1 421.497 4.003 10 0 HIAEMN O=C1C[C@@H](NCc2ccc(F)cc2)C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1 ZINC000021118062 568454575 /nfs/dbraw/zinc/45/45/75/568454575.db2.gz NSORORWUPYVYAV-HXUWFJFHSA-N 0 1 415.424 4.056 10 0 HIAEMN Cc1c(C(=O)Nc2ccccc2)cc(-c2ccccc2)n1CCCN1CCOCC1 ZINC000020224149 558349382 /nfs/dbraw/zinc/34/93/82/558349382.db2.gz ZMJGZFHHWVBRPQ-UHFFFAOYSA-N 0 1 403.526 4.438 10 0 HIAEMN COc1cc(CN2CCC(N(C(=O)C(C)C)c3ccc(F)cc3)CC2)cc(OC)c1 ZINC000037560755 569307050 /nfs/dbraw/zinc/30/70/50/569307050.db2.gz VTSKVHOTINNAAH-UHFFFAOYSA-N 0 1 414.521 4.497 10 0 HIAEMN CCOc1cc(CN2CCC[C@](CO)(Cc3ccc(F)cc3F)C2)ccc1OC ZINC000012093619 560888927 /nfs/dbraw/zinc/88/89/27/560888927.db2.gz NUSWWVMSBZVQNP-QHCPKHFHSA-N 0 1 405.485 4.189 10 0 HIAEMN CN(Cc1ccccc1)C(=O)c1ccc(CN2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000034668714 557362257 /nfs/dbraw/zinc/36/22/57/557362257.db2.gz DTRHDPJMRCXPOK-UHFFFAOYSA-N 0 1 417.528 4.420 10 0 HIAEMN CN(CCN1CCc2ccccc2C1)Cc1nc(-c2ccc(C(F)(F)F)cc2)no1 ZINC000020538879 522840225 /nfs/dbraw/zinc/84/02/25/522840225.db2.gz DYPZZFMOCGXGGD-UHFFFAOYSA-N 0 1 416.447 4.246 10 0 HIAEMN COc1cc(CNCc2cc3cccc(C)c3nc2N2CCCC2)cc(OC)c1OC ZINC000012129452 560889873 /nfs/dbraw/zinc/88/98/73/560889873.db2.gz DNPMWOQADGPXGQ-UHFFFAOYSA-N 0 1 421.541 4.459 10 0 HIAEMN COc1c(C)cnc(C[S@](=O)c2nc3ccc(OCc4ccccc4)cc3[nH]2)c1C ZINC000022051310 558985772 /nfs/dbraw/zinc/98/57/72/558985772.db2.gz ZUFHBARHZCYCPS-SSEXGKCCSA-N 0 1 421.522 4.470 10 0 in-vitro HIAEMN CC[N@H+]1CCC[C@@H]1CN(CCC(=O)[O-])C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000725241043 559068048 /nfs/dbraw/zinc/06/80/48/559068048.db2.gz SXPGGRXGGIDBPU-GOSISDBHSA-N 0 1 422.525 4.197 10 0 HIAEMN Cc1nnc(-c2c(C)[nH]c(C)c2S(=O)(=O)Nc2cccc(C(F)(F)F)c2C)o1 ZINC000096379592 568694225 /nfs/dbraw/zinc/69/42/25/568694225.db2.gz UHPRZARGSVIBSX-UHFFFAOYSA-N 0 1 414.409 4.118 10 0 HIAEMN COc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2C(=O)CN2CCCC[C@H]2C)cc1 ZINC000036341162 569141811 /nfs/dbraw/zinc/14/18/11/569141811.db2.gz PJCHSSVFMVKRPK-HXOBKFHXSA-N 0 1 409.505 4.386 10 0 HIAEMN Cc1ccc(CN2C[C@@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)NC(C)C)c(C)c1 ZINC000020535152 558385986 /nfs/dbraw/zinc/38/59/86/558385986.db2.gz OYTMXLVAWBLTFE-UGKGYDQZSA-N 0 1 422.598 4.440 10 0 HIAEMN O=C(c1cc2cc(C3(O)CCN(C/C=C/c4ccco4)CC3)ccc2o1)N1CCCC1 ZINC000015002032 558698090 /nfs/dbraw/zinc/69/80/90/558698090.db2.gz VKXHBEYDAWEMTO-HWKANZROSA-N 0 1 420.509 4.259 10 0 HIAEMN CC(=O)OCc1cc(C(=O)CN(Cc2ccccc2)C(C)(C)C)ccc1OC(C)=O ZINC000005166216 560201107 /nfs/dbraw/zinc/20/11/07/560201107.db2.gz NCQOUEUIEVCLCE-UHFFFAOYSA-N 0 1 411.498 4.158 10 0 in-vitro HIAEMN CC(C)Cn1ccc2cc(NC(=O)N3CCC[C@@H](c4[nH]ncc4C(N)=O)C3)ccc21 ZINC000328607768 569419145 /nfs/dbraw/zinc/41/91/45/569419145.db2.gz XANVDQPYGZOARP-MRXNPFEDSA-N 0 1 408.506 4.315 10 0 HIAEMN CN1C(=O)c2cccc3cc(S(=O)(=O)Nc4cccc5ccccc54)cc(c32)C1=O ZINC000041124930 523737003 /nfs/dbraw/zinc/73/70/03/523737003.db2.gz XUMQRXYTRUJBQA-UHFFFAOYSA-N 0 1 416.458 4.020 10 0 HIAEMN O[C@@H](Cc1ccccc1)CN(Cc1ccc(F)cc1)C[C@H]1CC(c2ccccc2)=NO1 ZINC000104982799 560858890 /nfs/dbraw/zinc/85/88/90/560858890.db2.gz AKMXFRSQAZZZHQ-LOSJGSFVSA-N 0 1 418.512 4.425 10 0 HIAEMN COc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2C(=O)CN2CCCC[C@@H]2C)cc1 ZINC000105008316 560859778 /nfs/dbraw/zinc/85/97/78/560859778.db2.gz PJCHSSVFMVKRPK-GAJHUEQPSA-N 0 1 409.505 4.386 10 0 HIAEMN Cc1cccc(-c2nc(Cc3cccc(C(N)=O)c3)[nH]c2-c2ccc3nccnc3c2)n1 ZINC000013985930 569258361 /nfs/dbraw/zinc/25/83/61/569258361.db2.gz RYKSGWSKILPDDY-UHFFFAOYSA-N 0 1 420.476 4.080 10 0 in-vivo HIAEMN CC(=O)N1CCOc2cc(S(=O)(=O)Nc3c(C)cccc3C(C)C)c(Cl)cc21 ZINC000006779705 534801827 /nfs/dbraw/zinc/80/18/27/534801827.db2.gz BMLDOOACUJEMSS-UHFFFAOYSA-N 0 1 422.934 4.318 10 0 HIAEMN CN(C)c1ncc(CN2CCC(CO)(Cc3cccc(C(F)(F)F)c3)CC2)s1 ZINC000012571415 558429388 /nfs/dbraw/zinc/42/93/88/558429388.db2.gz MHJHCSONMVRJJK-UHFFFAOYSA-N 0 1 413.509 4.045 10 0 HIAEMN CCN1CCN(c2cc(C)c3cc(NC(=O)COc4ccc(C)cc4)ccc3n2)CC1 ZINC000006725053 535742109 /nfs/dbraw/zinc/74/21/09/535742109.db2.gz MUGKUQVWTUAJCT-UHFFFAOYSA-N 0 1 418.541 4.011 10 0 HIAEMN CCCCNC(=O)c1cc(N2CCN(Cc3ccccc3)CC2)nc2ccccc21 ZINC000023311101 559114929 /nfs/dbraw/zinc/11/49/29/559114929.db2.gz FWXQBJCSZKAAHN-UHFFFAOYSA-N 0 1 402.542 4.087 10 0 HIAEMN CCOC1(c2nc([C@H]3CCCO3)no2)CCN([C@@H](C)c2cccc(OC)c2)CC1 ZINC000583615955 560776416 /nfs/dbraw/zinc/77/64/16/560776416.db2.gz WJYXNCZYRARMTA-QFBILLFUSA-N 0 1 401.507 4.019 10 0 HIAEMN COc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2C(=O)CN2CCCC[C@H]2C)cc1 ZINC000245328756 571225464 /nfs/dbraw/zinc/22/54/64/571225464.db2.gz PJCHSSVFMVKRPK-UZUQRXQVSA-N 0 1 409.505 4.386 10 0 HIAEMN CS(=O)(=O)Nc1cc2c(cc1Sc1ccc(Br)cc1)C(=O)CC2 ZINC000013744775 581100136 /nfs/dbraw/zinc/10/01/36/581100136.db2.gz HPQSHFUISLATPN-UHFFFAOYSA-N 0 1 412.330 4.101 10 0 HIAEMN COc1c(C)cnc(C[S@@](=O)c2nc3ccc(OCc4ccccc4)cc3[nH]2)c1C ZINC000022051305 558985818 /nfs/dbraw/zinc/98/58/18/558985818.db2.gz ZUFHBARHZCYCPS-PMERELPUSA-N 0 1 421.522 4.470 10 0 in-vitro HIAEMN CCOC1(c2nc([C@H]3CCCO3)no2)CCN([C@H](C)c2cccc(OC)c2)CC1 ZINC000583615956 560776426 /nfs/dbraw/zinc/77/64/26/560776426.db2.gz WJYXNCZYRARMTA-VQIMIIECSA-N 0 1 401.507 4.019 10 0 HIAEMN Cc1cccc2nc(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC(=O)N4CCOCC4)C=C3C)[nH]c21 ZINC000072320967 291262214 /nfs/dbraw/zinc/26/22/14/291262214.db2.gz LCNKHXFVHFOBSN-ACRUOGEOSA-N 0 1 424.589 4.310 10 0 HIAEMN CN(C)C(=O)c1cn[nH]c1[C@@H]1CCCN(C(=O)N(c2ccccc2)c2ccccc2)C1 ZINC000328607897 569419255 /nfs/dbraw/zinc/41/92/55/569419255.db2.gz XFCVYXWIIGCCDN-GOSISDBHSA-N 0 1 417.513 4.249 10 0 HIAEMN Cc1cccc(N2CCN(Cc3ccc(C(=O)NCc4ccco4)cc3)CC2)c1C ZINC000034684863 132795639 /nfs/dbraw/zinc/79/56/39/132795639.db2.gz XOMWRKSYILUYEW-UHFFFAOYSA-N 0 1 403.526 4.149 10 0 HIAEMN Cc1nc2c(nc(N3CCN(Cc4ccccc4)CC3)nc2-c2ccccc2)s1 ZINC000032616616 527103050 /nfs/dbraw/zinc/10/30/50/527103050.db2.gz VECSDOPKYLLVEP-UHFFFAOYSA-N 0 1 401.539 4.384 10 0 HIAEMN O[C@H](Cc1ccccc1)CN(Cc1cccc(F)c1)C[C@H]1CC(c2ccccc2)=NO1 ZINC000104983545 560859229 /nfs/dbraw/zinc/85/92/29/560859229.db2.gz FFRACAWXUBADOT-JWQCQUIFSA-N 0 1 418.512 4.425 10 0 HIAEMN CC1=C[C@@H](CNC(=O)CN(C)C)[C@H](C(C)C)C[C@H]1Cc1nc2cc(Cl)ccc2[nH]1 ZINC000077262205 291262231 /nfs/dbraw/zinc/26/22/31/291262231.db2.gz ZBHGPWFIBQLHCC-LNLFQRSKSA-N 0 1 416.997 4.291 10 0 HIAEMN CC[NH+](CC)CCC[C@H](C)[N-]S(=O)(=O)c1cc(Cl)c(Cl)cc1Cl ZINC000226855987 559274138 /nfs/dbraw/zinc/27/41/38/559274138.db2.gz BFJKHIAXLPYFQV-NSHDSACASA-N 0 1 401.787 4.436 10 0 HIAEMN CC(C)c1ccc2c(c1)[C@@]1(C[C@H]1C(=O)NC1CCN(Cc3cccnc3)CC1)CCO2 ZINC000583615122 560776035 /nfs/dbraw/zinc/77/60/35/560776035.db2.gz FFSNJACNHSWKSQ-OZXSUGGESA-N 0 1 419.569 4.026 10 0 HIAEMN CCCOc1ccc([C@@H]2NC(=O)N=C(C)C2C(=O)OCc2ccc3[nH]ccc3c2)cc1 ZINC000669385203 569040359 /nfs/dbraw/zinc/04/03/59/569040359.db2.gz LMRKBTYVCWEUSB-QFIPXVFZSA-N 0 1 419.481 4.328 10 0 HIAEMN CCNc1cccnc1N1CCN(C[C@]2(C)CCc3c(C)c(O)c(C)c(C)c3O2)CC1 ZINC000027518896 535527967 /nfs/dbraw/zinc/52/79/67/535527967.db2.gz QMBXAWHEXHOOFV-VWLOTQADSA-N 0 1 424.589 4.050 10 0 HIAEMN O=C1C[C@H](NCc2ccc(F)cc2)C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1 ZINC000003013622 568726932 /nfs/dbraw/zinc/72/69/32/568726932.db2.gz NSORORWUPYVYAV-FQEVSTJZSA-N 0 1 415.424 4.056 10 0 HIAEMN CN(C)C(=O)c1cn[nH]c1[C@H]1CCCN(C(=O)N(c2ccccc2)c2ccccc2)C1 ZINC000328607898 569419214 /nfs/dbraw/zinc/41/92/14/569419214.db2.gz XFCVYXWIIGCCDN-SFHVURJKSA-N 0 1 417.513 4.249 10 0 HIAEMN Cc1ccc2nc(SCC(=O)OCC(=O)c3ccc(Br)cc3)[nH]c2c1 ZINC000020407762 558360394 /nfs/dbraw/zinc/36/03/94/558360394.db2.gz STFDWRGFEMPCDZ-UHFFFAOYSA-N 0 1 419.300 4.152 10 0 HIAEMN CC[N@H+]1CCC[C@H]1CN(CCC(=O)[O-])C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000725241044 559068042 /nfs/dbraw/zinc/06/80/42/559068042.db2.gz SXPGGRXGGIDBPU-SFHVURJKSA-N 0 1 422.525 4.197 10 0 HIAEMN Fc1ccc2nc([C@@H]3CCCN3Cc3c[nH]nc3-c3ccc4c(c3)OCO4)[nH]c2c1 ZINC000011936661 559268747 /nfs/dbraw/zinc/26/87/47/559268747.db2.gz KIQFODCWSTZAJV-SFHVURJKSA-N 0 1 405.433 4.158 10 0 HIAEMN O[C@H](Cc1ccccc1)CN(Cc1cccc(F)c1)C[C@@H]1CC(c2ccccc2)=NO1 ZINC000036145905 569098366 /nfs/dbraw/zinc/09/83/66/569098366.db2.gz FFRACAWXUBADOT-RPBOFIJWSA-N 0 1 418.512 4.425 10 0 HIAEMN COc1ccc(Sc2ccc(Cl)cc2N2CC[N@@H+](CC(=O)[O-])[C@H](C)C2)cc1 ZINC000003961882 132269544 /nfs/dbraw/zinc/26/95/44/132269544.db2.gz RXLKHTMQOSDEFY-CQSZACIVSA-N 0 1 406.935 4.095 10 0 HIAEMN COc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2C(=O)CN2CCCC[C@@H]2C)cc1 ZINC000036341163 569141858 /nfs/dbraw/zinc/14/18/58/569141858.db2.gz PJCHSSVFMVKRPK-SBUREZEXSA-N 0 1 409.505 4.386 10 0 HIAEMN Cc1ccc(Oc2nc(-c3ccccc3)ncc2C(=O)N2CCCN(C)CC2)cc1C ZINC000034922056 571313807 /nfs/dbraw/zinc/31/38/07/571313807.db2.gz AKXPJEKIOHPSCE-UHFFFAOYSA-N 0 1 416.525 4.330 10 0 HIAEMN O[C@@H]1C[C@@H](c2nc(-c3ccc(C(F)(F)F)cc3)no2)N(CCCc2ccccc2)C1 ZINC000015674156 291270723 /nfs/dbraw/zinc/27/07/23/291270723.db2.gz BIYUVYVCJJFFGI-MOPGFXCFSA-N 0 1 417.431 4.496 10 0 HIAEMN COc1ccc(NC(=O)N2CCc3c2ccc2ccccc32)cc1N1CCN(C)CC1 ZINC000043207268 524554877 /nfs/dbraw/zinc/55/48/77/524554877.db2.gz HNWBOBAUHUFDES-UHFFFAOYSA-N 0 1 416.525 4.195 10 0 in-vitro HIAEMN CCCCN(C)Cc1c(C(=O)N2CCc3ccccc3C2)nc2ccc(Cl)cn21 ZINC000013596271 558547174 /nfs/dbraw/zinc/54/71/74/558547174.db2.gz BKIUTSUEJODTRK-UHFFFAOYSA-N 0 1 410.949 4.418 10 0 HIAEMN Fc1ccc2nc([C@H]3CCCN3Cc3c[nH]nc3-c3ccc4c(c3)OCO4)[nH]c2c1 ZINC000011936662 559268768 /nfs/dbraw/zinc/26/87/68/559268768.db2.gz KIQFODCWSTZAJV-GOSISDBHSA-N 0 1 405.433 4.158 10 0 HIAEMN O[C@@H](Cc1ccccc1)CN(Cc1ccc(F)cc1)C[C@@H]1CC(c2ccccc2)=NO1 ZINC000036145858 569098490 /nfs/dbraw/zinc/09/84/90/569098490.db2.gz AKMXFRSQAZZZHQ-DQEYMECFSA-N 0 1 418.512 4.425 10 0 HIAEMN COc1cc2c(cc1OC)CN([C@@H]1CCCN(Cc3ccc(Cl)s3)C1)CC2 ZINC000020535029 523032351 /nfs/dbraw/zinc/03/23/51/523032351.db2.gz JJUABCAWOJLDMC-QGZVFWFLSA-N 0 1 406.979 4.441 10 0 HIAEMN COc1cc2c(cc1OC)CN([C@H]1CCCN(Cc3ccc(Cl)s3)C1)CC2 ZINC000020535031 523032894 /nfs/dbraw/zinc/03/28/94/523032894.db2.gz JJUABCAWOJLDMC-KRWDZBQOSA-N 0 1 406.979 4.441 10 0 HIAEMN CC[NH+](CC)CCC[C@@H](C)[N-]S(=O)(=O)c1cc(Cl)c(Cl)cc1Cl ZINC000226855981 559274079 /nfs/dbraw/zinc/27/40/79/559274079.db2.gz BFJKHIAXLPYFQV-LLVKDONJSA-N 0 1 401.787 4.436 10 0 HIAEMN O[C@H](Cc1ccccc1)CN(Cc1ccc(F)cc1)C[C@H]1CC(c2ccccc2)=NO1 ZINC000104982802 560858923 /nfs/dbraw/zinc/85/89/23/560858923.db2.gz AKMXFRSQAZZZHQ-JWQCQUIFSA-N 0 1 418.512 4.425 10 0 HIAEMN CCCOc1ccc([C@H]2NC(=O)N=C(C)C2C(=O)OCc2ccc3[nH]ccc3c2)cc1 ZINC000669385202 569040377 /nfs/dbraw/zinc/04/03/77/569040377.db2.gz LMRKBTYVCWEUSB-JOCHJYFZSA-N 0 1 419.481 4.328 10 0 HIAEMN O[C@H](Cc1ccccc1)CN(Cc1ccc(F)cc1)C[C@@H]1CC(c2ccccc2)=NO1 ZINC000036145859 569098377 /nfs/dbraw/zinc/09/83/77/569098377.db2.gz AKMXFRSQAZZZHQ-RPBOFIJWSA-N 0 1 418.512 4.425 10 0 HIAEMN Cc1ccc(S(=O)(=O)Nc2cc(C)ccc2-c2nc3ccccc3c(=O)o2)cc1 ZINC000005652559 557666795 /nfs/dbraw/zinc/66/67/95/557666795.db2.gz XMXJPHADTBSJHX-UHFFFAOYSA-N 0 1 406.463 4.273 10 0 HIAEMN COc1cccc(C(=O)N2CCN(C3c4ccccc4CCc4ccccc43)CC2)c1 ZINC000023332946 559171688 /nfs/dbraw/zinc/17/16/88/559171688.db2.gz VHFBQLRKOXPURZ-UHFFFAOYSA-N 0 1 412.533 4.341 10 0 HIAEMN CN1CCN(c2ccc(C(F)(F)F)cc2NC(=O)Cc2c[nH]c3ccccc23)CC1 ZINC000015641761 558747172 /nfs/dbraw/zinc/74/71/72/558747172.db2.gz ZBKMTLNYDVNIPD-UHFFFAOYSA-N 0 1 416.447 4.120 10 0 HIAEMN CCOc1cc(CN2CCC[C@@](CO)(Cc3ccc(F)cc3F)C2)ccc1OC ZINC000012093617 560888897 /nfs/dbraw/zinc/88/88/97/560888897.db2.gz NUSWWVMSBZVQNP-HSZRJFAPSA-N 0 1 405.485 4.189 10 0 HIAEMN CC(C)Cn1ccc2cc(NC(=O)N3CCC[C@H](c4[nH]ncc4C(N)=O)C3)ccc21 ZINC000328607767 569419000 /nfs/dbraw/zinc/41/90/00/569419000.db2.gz XANVDQPYGZOARP-INIZCTEOSA-N 0 1 408.506 4.315 10 0 HIAEMN Cc1cc2nc(N3CCCN(Cc4nc5ccc(F)cc5[nH]4)CC3)nc(C)c2cc1C ZINC000019854255 569431191 /nfs/dbraw/zinc/43/11/91/569431191.db2.gz OGBQXWLNBIMIKI-UHFFFAOYSA-N 0 1 418.520 4.283 10 0 HIAEMN O[C@@H](Cc1ccccc1)CN(Cc1cccc(F)c1)C[C@H]1CC(c2ccccc2)=NO1 ZINC000104983547 560859189 /nfs/dbraw/zinc/85/91/89/560859189.db2.gz FFRACAWXUBADOT-LOSJGSFVSA-N 0 1 418.512 4.425 10 0 HIAEMN O[C@@H](Cc1ccccc1)CN(Cc1cccc(F)c1)C[C@@H]1CC(c2ccccc2)=NO1 ZINC000036145904 569098354 /nfs/dbraw/zinc/09/83/54/569098354.db2.gz FFRACAWXUBADOT-DQEYMECFSA-N 0 1 418.512 4.425 10 0 HIAEMN